NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
2499 | 1bzb | 4261 | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H CYS 1 1H CYS 1 -4.254 9.973 -0.643 2 2H CYS 1 2H CYS 1 -3.077 9.779 0.496 3 3H CYS 1 3H CYS 1 -2.868 9.161 -1.018 4 HA CYS 1 HA CYS 1 -4.650 7.638 -0.728 5 1HB CYS 1 1HB CYS 1 -2.423 7.574 1.312 6 2HB CYS 1 2HB CYS 1 -3.629 6.288 1.164 7 H SER 2 H SER 2 -6.685 7.819 -0.102 8 HA SER 2 HA SER 2 -7.589 8.940 2.408 9 1HB SER 2 1HB SER 2 -9.771 8.028 1.686 10 2HB SER 2 2HB SER 2 -8.991 8.977 0.406 11 HG SER 2 HG SER 2 -9.835 6.989 -0.352 12 H ASN 3 H ASN 3 -6.733 5.725 1.165 13 HA ASN 3 HA ASN 3 -7.857 4.041 3.078 14 1HB ASN 3 1HB ASN 3 -5.268 3.863 1.473 15 2HB ASN 3 2HB ASN 3 -5.890 2.538 2.466 16 1HD2 ASN 3 1HD2 ASN 3 -8.203 1.937 2.056 17 H LEU 4 H LEU 4 -4.384 4.959 3.035 18 HA LEU 4 HA LEU 4 -2.771 4.712 4.576 19 1HB LEU 4 1HB LEU 4 -4.804 5.703 6.614 20 2HB LEU 4 2HB LEU 4 -3.043 5.759 6.741 21 HG LEU 4 HG LEU 4 -4.755 7.313 4.745 22 1HD1 LEU 4 1HD1 LEU 4 -4.929 8.113 7.068 23 2HD1 LEU 4 2HD1 LEU 4 -3.158 8.229 7.168 24 3HD1 LEU 4 3HD1 LEU 4 -4.059 9.272 6.046 25 1HD2 LEU 4 1HD2 LEU 4 -1.735 7.326 5.202 26 2HD2 LEU 4 2HD2 LEU 4 -2.575 6.814 3.721 27 3HD2 LEU 4 3HD2 LEU 4 -2.622 8.508 4.218 28 H SER 5 H SER 5 -4.066 2.435 3.861 29 HA SER 5 HA SER 5 -3.697 0.634 6.128 30 1HB SER 5 1HB SER 5 -5.990 1.360 6.547 31 2HB SER 5 2HB SER 5 -6.454 1.038 4.870 32 HG SER 5 HG SER 5 -5.937 -1.161 5.254 33 H THR 6 H THR 6 -5.595 0.504 3.073 34 HA THR 6 HA THR 6 -4.199 -1.721 1.931 35 HB THR 6 HB THR 6 -5.846 0.525 0.696 36 HG1 THR 6 HG1 THR 6 -6.520 -2.099 1.526 37 1HG2 THR 6 1HG2 THR 6 -5.128 -2.192 -0.460 38 2HG2 THR 6 2HG2 THR 6 -6.300 -1.041 -1.140 39 3HG2 THR 6 3HG2 THR 6 -4.584 -0.606 -1.072 40 H CYS 7 H CYS 7 -3.955 1.841 1.571 41 HA CYS 7 HA CYS 7 -1.828 1.869 -0.307 42 1HB CYS 7 1HB CYS 7 -3.290 3.738 -0.034 43 2HB CYS 7 2HB CYS 7 -2.846 3.929 1.667 44 H VAL 8 H VAL 8 -1.761 2.317 3.314 45 HA VAL 8 HA VAL 8 1.013 2.782 3.355 46 HB VAL 8 HB VAL 8 -0.688 3.353 5.136 47 1HG1 VAL 8 1HG2 VAL 8 -1.553 1.021 5.464 48 2HG1 VAL 8 2HG2 VAL 8 -0.019 0.596 6.247 49 3HG1 VAL 8 3HG2 VAL 8 -1.066 1.837 6.957 50 1HG2 VAL 8 1HG1 VAL 8 1.726 3.764 5.383 51 2HG2 VAL 8 2HG1 VAL 8 1.003 3.277 6.925 52 3HG2 VAL 8 3HG1 VAL 8 1.962 2.111 5.991 53 H LEU 9 H LEU 9 -0.789 -0.297 3.751 54 HA LEU 9 HA LEU 9 1.500 -1.954 4.207 55 1HB LEU 9 1HB LEU 9 -1.229 -2.510 2.998 56 2HB LEU 9 2HB LEU 9 -0.034 -3.770 3.312 57 HG LEU 9 HG LEU 9 -1.135 -1.948 5.498 58 1HD1 LEU 9 1HD1 LEU 9 -2.925 -3.353 4.484 59 2HD1 LEU 9 2HD1 LEU 9 -1.927 -4.797 4.749 60 3HD1 LEU 9 3HD1 LEU 9 -2.537 -3.867 6.134 61 1HD2 LEU 9 1HD2 LEU 9 0.486 -4.530 5.593 62 2HD2 LEU 9 2HD2 LEU 9 1.027 -2.922 6.125 63 3HD2 LEU 9 3HD2 LEU 9 -0.267 -3.745 6.995 64 H GLY 10 H GLY 10 -0.040 -0.733 1.220 65 1HA GLY 10 1HA GLY 10 1.433 -2.227 -0.678 66 2HA GLY 10 2HA GLY 10 0.719 -0.624 -0.915 67 H LYS 11 H LYS 11 2.124 0.953 0.874 68 HA LYS 11 HA LYS 11 4.564 1.437 -0.550 69 1HB LYS 11 1HB LYS 11 3.380 2.603 1.980 70 2HB LYS 11 2HB LYS 11 4.860 3.217 1.203 71 1HG LYS 11 1HG LYS 11 3.582 3.560 -0.908 72 2HG LYS 11 2HG LYS 11 2.091 3.123 -0.076 73 1HD LYS 11 1HD LYS 11 3.894 5.496 0.585 74 2HD LYS 11 2HD LYS 11 2.386 5.532 -0.324 75 1HE LYS 11 1HE LYS 11 1.692 6.248 1.752 76 2HE LYS 11 2HE LYS 11 1.263 4.532 1.793 77 1HZ LYS 11 1HZ LYS 11 3.678 5.740 2.954 78 2HZ LYS 11 2HZ LYS 11 2.322 5.320 3.793 79 3HZ LYS 11 3HZ LYS 11 3.244 4.158 3.084 80 H LEU 12 H LEU 12 3.852 -0.040 2.642 81 HA LEU 12 HA LEU 12 6.581 -0.355 3.476 82 1HB LEU 12 1HB LEU 12 3.998 -1.800 4.153 83 2HB LEU 12 2HB LEU 12 5.532 -2.198 4.929 84 HG LEU 12 HG LEU 12 4.460 0.642 4.944 85 1HD1 LEU 12 1HD1 LEU 12 3.907 -1.563 6.976 86 2HD1 LEU 12 2HD1 LEU 12 3.515 0.157 7.185 87 3HD1 LEU 12 3HD1 LEU 12 2.708 -0.785 5.923 88 1HD2 LEU 12 1HD2 LEU 12 6.860 0.295 5.603 89 2HD2 LEU 12 2HD2 LEU 12 5.868 0.836 6.962 90 3HD2 LEU 12 3HD2 LEU 12 6.333 -0.871 6.828 91 H SER 13 H SER 13 4.332 -2.425 1.616 92 HA SER 13 HA SER 13 6.075 -4.659 1.359 93 1HB SER 13 1HB SER 13 3.630 -4.705 0.940 94 2HB SER 13 2HB SER 13 3.876 -3.757 -0.543 95 HG SER 13 HG SER 13 5.302 -5.479 -1.206 96 H GLN 14 H GLN 14 5.572 -1.755 -0.704 97 HA GLN 14 HA GLN 14 7.344 -2.499 -2.771 98 1HB GLN 14 1HB GLN 14 5.612 -0.762 -2.980 99 2HB GLN 14 2HB GLN 14 6.469 0.255 -1.814 100 1HG GLN 14 1HG GLN 14 6.889 1.037 -4.063 101 2HG GLN 14 2HG GLN 14 8.395 0.434 -3.377 102 1HE2 GLN 14 2HE2 GLN 14 9.213 -1.666 -4.144 103 2HE2 GLN 14 1HE2 GLN 14 8.723 -2.277 -5.710 104 H GLU 15 H GLU 15 7.851 -0.570 0.208 105 HA GLU 15 HA GLU 15 10.549 0.153 -0.115 106 1HB GLU 15 1HB GLU 15 9.154 1.086 1.612 107 2HB GLU 15 2HB GLU 15 8.890 -0.504 2.343 108 1HG GLU 15 1HG GLU 15 11.262 -0.663 2.961 109 2HG GLU 15 2HG GLU 15 11.582 0.897 2.178 110 H LEU 16 H LEU 16 9.126 -2.785 1.419 111 HA LEU 16 HA LEU 16 11.559 -4.064 2.051 112 1HB LEU 16 1HB LEU 16 8.773 -5.121 1.515 113 2HB LEU 16 2HB LEU 16 10.098 -6.167 2.028 114 HG LEU 16 HG LEU 16 9.294 -3.709 3.638 115 1HD1 LEU 16 1HD1 LEU 16 8.294 -6.573 3.935 116 2HD1 LEU 16 2HD1 LEU 16 7.981 -5.237 5.065 117 3HD1 LEU 16 3HD1 LEU 16 7.322 -5.178 3.422 118 1HD2 LEU 16 1HD2 LEU 16 10.803 -6.264 4.357 119 2HD2 LEU 16 2HD2 LEU 16 11.520 -4.648 4.185 120 3HD2 LEU 16 3HD2 LEU 16 10.369 -4.965 5.485 121 H HIS 17 H HIS 17 9.564 -4.282 -0.957 122 HA HIS 17 HA HIS 17 11.063 -6.292 -2.240 123 1HB HIS 17 1HB HIS 17 9.718 -3.877 -3.514 124 2HB HIS 17 2HB HIS 17 10.236 -5.340 -4.346 125 HD1 HIS 17 HD1 HIS 17 7.299 -4.314 -4.387 126 HD2 HIS 17 HD2 HIS 17 8.762 -7.262 -1.788 127 HE1 HIS 17 HE1 HIS 17 5.322 -5.735 -3.660 128 H LYS 18 H LYS 18 11.489 -2.723 -2.378 129 HA LYS 18 HA LYS 18 13.651 -2.680 -4.161 130 1HB LYS 18 1HB LYS 18 12.694 -0.757 -2.016 131 2HB LYS 18 2HB LYS 18 14.063 -0.393 -3.075 132 1HG LYS 18 1HG LYS 18 12.667 -0.667 -5.071 133 2HG LYS 18 2HG LYS 18 11.279 -1.137 -4.080 134 1HD LYS 18 1HD LYS 18 11.224 1.050 -3.010 135 2HD LYS 18 2HD LYS 18 12.704 1.545 -3.868 136 1HE LYS 18 1HE LYS 18 11.552 1.369 -6.027 137 2HE LYS 18 2HE LYS 18 10.072 0.822 -5.217 138 1HZ LYS 18 1HZ LYS 18 11.373 3.421 -4.826 139 2HZ LYS 18 2HZ LYS 18 10.009 3.144 -5.710 140 3HZ LYS 18 3HZ LYS 18 9.995 2.912 -4.078 141 H LEU 19 H LEU 19 13.819 -2.448 -0.542 142 HA LEU 19 HA LEU 19 16.655 -2.381 -0.545 143 1HB LEU 19 1HB LEU 19 16.556 -2.474 1.831 144 2HB LEU 19 2HB LEU 19 15.336 -1.397 1.166 145 HG LEU 19 HG LEU 19 13.750 -3.520 1.422 146 1HD1 LEU 19 1HD1 LEU 19 15.837 -4.000 3.602 147 2HD1 LEU 19 2HD1 LEU 19 14.270 -4.818 3.456 148 3HD1 LEU 19 3HD1 LEU 19 15.525 -5.094 2.247 149 1HD2 LEU 19 1HD2 LEU 19 13.482 -1.322 2.534 150 2HD2 LEU 19 2HD2 LEU 19 13.097 -2.655 3.636 151 3HD2 LEU 19 3HD2 LEU 19 14.652 -1.806 3.775 152 H GLN 20 H GLN 20 14.470 -5.137 -0.691 153 HA GLN 20 HA GLN 20 16.504 -7.077 0.126 154 1HB GLN 20 1HB GLN 20 13.740 -7.306 -1.115 155 2HB GLN 20 2HB GLN 20 14.783 -8.702 -0.838 156 1HG GLN 20 1HG GLN 20 13.912 -6.781 1.365 157 2HG GLN 20 2HG GLN 20 13.119 -8.314 0.992 158 1HE2 GLN 20 2HE2 GLN 20 14.664 -10.292 0.956 159 2HE2 GLN 20 1HE2 GLN 20 15.850 -10.354 2.243 160 H THR 21 H THR 21 14.988 -6.046 -2.977 161 HA THR 21 HA THR 21 16.399 -7.784 -4.671 162 HB THR 21 HB THR 21 15.264 -5.006 -5.207 163 HG1 THR 21 HG1 THR 21 14.230 -7.625 -5.561 164 1HG2 THR 21 1HG2 THR 21 16.036 -7.239 -7.142 165 2HG2 THR 21 2HG2 THR 21 15.123 -5.777 -7.568 166 3HG2 THR 21 3HG2 THR 21 16.805 -5.639 -7.035 167 H TYR 22 H TYR 22 17.175 -4.398 -3.733 168 HA TYR 22 HA TYR 22 20.020 -4.880 -4.413 169 1HB TYR 22 1HB TYR 22 20.112 -2.445 -4.985 170 2HB TYR 22 2HB TYR 22 19.288 -3.496 -6.125 171 HD1 TYR 22 HD1 TYR 22 18.674 -0.992 -3.404 172 HD2 TYR 22 HD2 TYR 22 17.022 -3.107 -6.774 173 HE1 TYR 22 HE1 TYR 22 16.827 0.655 -3.535 174 HE2 TYR 22 HE2 TYR 22 15.177 -1.462 -6.899 175 HH TYR 22 HH TYR 22 15.042 1.421 -4.769 176 HA PRO 23 HA PRO 23 20.655 -3.854 -0.083 177 1HB PRO 23 1HB PRO 23 23.080 -2.435 -1.241 178 2HB PRO 23 2HB PRO 23 22.967 -3.436 0.234 179 1HG PRO 23 1HG PRO 23 23.920 -4.497 -2.071 180 2HG PRO 23 2HG PRO 23 22.763 -5.427 -1.072 181 1HD PRO 23 1HD PRO 23 22.182 -3.868 -3.606 182 2HD PRO 23 2HD PRO 23 21.591 -5.465 -3.055 183 H ARG 24 H ARG 24 21.651 -1.137 -2.257 184 HA ARG 24 HA ARG 24 19.578 0.618 -1.258 185 1HB ARG 24 1HB ARG 24 21.219 0.761 0.598 186 2HB ARG 24 2HB ARG 24 22.476 1.241 -0.550 187 1HG ARG 24 1HG ARG 24 21.132 3.281 -1.125 188 2HG ARG 24 2HG ARG 24 19.858 2.734 -0.020 189 1HD ARG 24 1HD ARG 24 21.205 4.427 1.070 190 2HD ARG 24 2HD ARG 24 21.462 2.866 1.875 191 HE ARG 24 HE ARG 24 23.422 3.229 -0.172 192 1HH1 ARG 24 1HH2 ARG 24 22.579 4.511 3.038 193 2HH1 ARG 24 2HH2 ARG 24 24.228 4.945 3.421 194 1HH2 ARG 24 1HH1 ARG 24 25.563 3.804 0.359 195 2HH2 ARG 24 2HH1 ARG 24 25.921 4.546 1.902 196 H THR 25 H THR 25 18.947 1.133 -3.261 197 HA THR 25 HA THR 25 20.676 2.791 -4.935 198 HB THR 25 HB THR 25 19.306 0.345 -6.155 199 HG1 THR 25 HG1 THR 25 22.022 0.796 -5.516 200 1HG2 THR 25 1HG2 THR 25 21.308 2.359 -7.278 201 2HG2 THR 25 2HG2 THR 25 20.647 0.952 -8.135 202 3HG2 THR 25 3HG2 THR 25 19.582 2.296 -7.692 203 H ASP 26 H ASP 26 19.086 4.074 -3.660 204 HA ASP 26 HA ASP 26 17.286 5.386 -3.488 205 1HB ASP 26 1HB ASP 26 16.540 4.551 -6.323 206 2HB ASP 26 2HB ASP 26 15.950 5.946 -5.423 207 H VAL 27 H VAL 27 16.848 3.598 -1.888 208 HA VAL 27 HA VAL 27 14.572 1.865 -2.338 209 HB VAL 27 HB VAL 27 15.871 2.903 0.214 210 1HG1 VAL 27 1HG1 VAL 27 13.826 0.671 -0.184 211 2HG1 VAL 27 2HG1 VAL 27 14.705 1.004 1.322 212 3HG1 VAL 27 3HG1 VAL 27 13.563 2.192 0.697 213 1HG2 VAL 27 1HG2 VAL 27 17.371 1.479 -1.165 214 2HG2 VAL 27 2HG2 VAL 27 16.889 0.658 0.324 215 3HG2 VAL 27 3HG2 VAL 27 16.121 0.216 -1.213 216 H GLY 28 H GLY 28 12.411 2.275 -1.808 217 1HA GLY 28 1HA GLY 28 11.473 4.934 -2.227 218 2HA GLY 28 2HA GLY 28 10.502 3.525 -1.773 219 H ALA 29 H ALA 29 10.517 2.873 0.520 220 HA ALA 29 HA ALA 29 10.016 3.299 2.667 221 1HB ALA 29 1HB ALA 29 12.497 3.216 2.725 222 2HB ALA 29 2HB ALA 29 12.556 4.981 2.560 223 3HB ALA 29 3HB ALA 29 11.830 4.243 4.003 224 H GLY 30 H GLY 30 8.514 4.938 0.960 225 1HA GLY 30 1HA GLY 30 8.318 7.603 2.238 226 2HA GLY 30 2HA GLY 30 7.365 6.962 0.892 227 H THR 31 H THR 31 8.076 5.948 4.261 228 HA THR 31 HA THR 31 5.186 5.300 4.727 229 HB THR 31 HB THR 31 6.056 3.333 5.959 230 HG1 THR 31 HG1 THR 31 8.196 4.130 6.231 231 1HG2 THR 31 1HG2 THR 31 5.223 3.099 3.657 232 2HG2 THR 31 2HG2 THR 31 6.846 3.442 3.011 233 3HG2 THR 31 3HG2 THR 31 6.563 1.985 3.970 234 HA PRO 32 HA PRO 32 6.858 8.099 8.061 235 1HB PRO 32 1HB PRO 32 4.802 9.902 8.162 236 2HB PRO 32 2HB PRO 32 6.142 9.999 6.985 237 1HG PRO 32 1HG PRO 32 3.388 8.825 6.541 238 2HG PRO 32 2HG PRO 32 4.272 9.978 5.504 239 1HD PRO 32 1HD PRO 32 4.263 7.309 5.000 240 2HD PRO 32 2HD PRO 32 5.729 8.296 4.718 241 H1 NAG 33 H1 NAG 33 -8.204 0.624 -0.369 242 H2 NAG 33 H2 NAG 33 -10.603 1.430 1.334 243 H3 NAG 33 H3 NAG 33 -10.287 -0.864 -0.639 244 H4 NAG 33 H4 NAG 33 -11.958 1.678 -0.784 245 H5 NAG 33 H5 NAG 33 -9.483 0.809 -2.353 246 1H6 NAG 33 1H6 NAG 33 -9.626 3.196 -3.215 247 2H6 NAG 33 2H6 NAG 33 -11.296 3.246 -2.603 248 1H8 NAG 33 1H8 NAG 33 -7.837 -1.395 3.806 249 2H8 NAG 33 2H8 NAG 33 -8.898 -0.769 5.084 250 3H8 NAG 33 3H8 NAG 33 -9.521 -1.956 3.920 251 HN2 NAG 33 HN2 NAG 33 -9.337 -1.231 1.538 252 HO3 NAG 33 HO3 NAG 33 -12.560 -1.080 -0.167 253 HO6 NAG 33 HO6 NAG 33 -11.183 2.612 -4.799 254 H1 NAG 34 H1 NAG 34 -13.528 1.619 -2.673 255 H2 NAG 34 H2 NAG 34 -14.045 -1.363 -3.145 256 H3 NAG 34 H3 NAG 34 -15.786 1.024 -3.899 257 H4 NAG 34 H4 NAG 34 -16.190 -1.152 -1.817 258 H5 NAG 34 H5 NAG 34 -15.540 1.822 -1.533 259 1H6 NAG 34 1H6 NAG 34 -17.069 1.143 0.251 260 2H6 NAG 34 2H6 NAG 34 -15.430 1.374 0.885 261 1H8 NAG 34 1H8 NAG 34 -12.748 1.799 -7.347 262 2H8 NAG 34 2H8 NAG 34 -11.732 0.491 -6.703 263 3H8 NAG 34 3H8 NAG 34 -13.287 0.111 -7.479 264 HN2 NAG 34 HN2 NAG 34 -13.087 -1.015 -5.151 265 HO3 NAG 34 HO3 NAG 34 -16.169 -1.809 -4.112 266 HO6 NAG 34 HO6 NAG 34 -15.151 -0.899 0.750 267 H1 MAN 35 H1 MAN 35 -18.374 -1.415 -3.097 268 H2 MAN 35 H2 MAN 35 -17.901 -1.992 -0.764 269 H3 MAN 35 H3 MAN 35 -19.653 -3.176 -1.899 270 H4 MAN 35 H4 MAN 35 -21.613 -1.065 -0.901 271 H5 MAN 35 H5 MAN 35 -20.573 -1.670 -3.703 272 1H6 MAN 35 1H6 MAN 35 -21.818 0.429 -4.316 273 2H6 MAN 35 2H6 MAN 35 -22.464 0.491 -2.670 274 HO2 MAN 35 HO2 MAN 35 -19.130 -0.997 0.894 275 HO4 MAN 35 HO4 MAN 35 -21.913 -3.336 -2.631 276 H1 MAN 36 H1 MAN 36 -21.872 -1.819 -5.190 277 H2 MAN 36 H2 MAN 36 -23.440 -0.231 -6.342 278 H3 MAN 36 H3 MAN 36 -25.482 -0.801 -5.204 279 H4 MAN 36 H4 MAN 36 -25.302 -3.556 -6.482 280 H5 MAN 36 H5 MAN 36 -25.006 -2.656 -3.576 281 1H6 MAN 36 1H6 MAN 36 -24.312 -5.046 -3.205 282 2H6 MAN 36 2H6 MAN 36 -24.776 -5.402 -4.875 283 HO2 MAN 36 HO2 MAN 36 -22.258 -1.899 -7.426 284 HO4 MAN 36 HO4 MAN 36 -27.190 -3.874 -5.235 285 H1 MAN 37 H1 MAN 37 -20.987 -1.546 1.095 286 H2 MAN 37 H2 MAN 37 -19.533 -2.888 2.612 287 H3 MAN 37 H3 MAN 37 -20.119 -5.119 1.861 288 H4 MAN 37 H4 MAN 37 -22.876 -4.584 3.041 289 H5 MAN 37 H5 MAN 37 -22.017 -4.904 0.123 290 1H6 MAN 37 1H6 MAN 37 -24.288 -5.777 0.561 291 2H6 MAN 37 2H6 MAN 37 -24.318 -4.288 -0.405 292 HO3 MAN 37 HO3 MAN 37 -21.022 -4.629 4.538 293 HO4 MAN 37 HO4 MAN 37 -21.778 -6.798 1.589 294 HO6 MAN 37 HO6 MAN 37 -24.781 -3.148 1.529 295 H1 MAN 38 H1 MAN 38 -25.821 -3.781 -2.019 296 H2 MAN 38 H2 MAN 38 -26.384 -6.090 -1.204 297 H3 MAN 38 H3 MAN 38 -28.238 -6.602 -2.683 298 H4 MAN 38 H4 MAN 38 -29.753 -4.385 -1.242 299 H5 MAN 38 H5 MAN 38 -28.704 -4.534 -4.108 300 1H6 MAN 38 1H6 MAN 38 -30.823 -3.295 -3.970 301 2H6 MAN 38 2H6 MAN 38 -29.457 -2.209 -4.296 302 HO2 MAN 38 HO2 MAN 38 -27.655 -5.260 0.549 303 HO3 MAN 38 HO3 MAN 38 -28.258 -7.506 -0.547 304 HO4 MAN 38 HO4 MAN 38 -30.427 -6.082 -3.454 305 HO6 MAN 38 HO6 MAN 38 -29.440 -1.712 -2.055 306 H1 MAN 39 H1 MAN 39 -25.259 -2.479 -8.520 307 H2 MAN 39 H2 MAN 39 -25.567 -0.302 -9.706 308 H3 MAN 39 H3 MAN 39 -27.587 0.481 -8.607 309 H4 MAN 39 H4 MAN 39 -29.006 -1.840 -9.976 310 H5 MAN 39 H5 MAN 39 -28.390 -1.365 -7.020 311 1H6 MAN 39 1H6 MAN 39 -30.533 -2.547 -7.355 312 2H6 MAN 39 2H6 MAN 39 -29.291 -3.609 -6.661 313 HO2 MAN 39 HO2 MAN 39 -25.618 -2.356 -10.783 314 HO3 MAN 39 HO3 MAN 39 -27.226 1.079 -10.822 315 HO4 MAN 39 HO4 MAN 39 -30.232 0.106 -9.665 316 HO6 MAN 39 HO6 MAN 39 -30.076 -3.492 -9.387 317 H1 MAN 40 H1 MAN 40 -19.774 -1.485 4.365 318 H2 MAN 40 H2 MAN 40 -21.674 -1.764 5.978 319 H3 MAN 40 H3 MAN 40 -23.538 -1.279 4.500 320 H4 MAN 40 H4 MAN 40 -22.460 1.569 4.374 321 H5 MAN 40 H5 MAN 40 -22.605 -0.601 2.231 322 1H6 MAN 40 1H6 MAN 40 -22.914 1.667 1.302 323 2H6 MAN 40 2H6 MAN 40 -21.359 0.959 0.822 324 HO2 MAN 40 HO2 MAN 40 -20.818 0.911 5.409 325 HO3 MAN 40 HO3 MAN 40 -24.589 0.298 5.843 326 HO4 MAN 40 HO4 MAN 40 -24.667 0.263 3.089 327 HO6 MAN 40 HO6 MAN 40 -20.389 2.176 2.505 328 1HN NH2 41 1HN NH2 41 3.209 6.469 9.243 329 2HN NH2 41 2HN NH2 41 3.440 6.967 7.582 Start of MODEL 2 1 1H CYS 1 1H CYS 1 -3.458 8.668 -0.339 2 2H CYS 1 2H CYS 1 -3.100 9.603 0.970 3 3H CYS 1 3H CYS 1 -2.059 8.414 0.497 4 HA CYS 1 HA CYS 1 -3.619 6.719 1.044 5 1HB CYS 1 1HB CYS 1 -3.055 8.722 3.229 6 2HB CYS 1 2HB CYS 1 -3.761 7.126 3.508 7 H SER 2 H SER 2 -5.510 6.949 -0.191 8 HA SER 2 HA SER 2 -7.796 8.404 1.007 9 1HB SER 2 1HB SER 2 -7.571 6.639 -1.468 10 2HB SER 2 2HB SER 2 -8.981 7.613 -0.993 11 HG SER 2 HG SER 2 -7.630 9.458 -1.151 12 H ASN 3 H ASN 3 -6.725 6.617 2.806 13 HA ASN 3 HA ASN 3 -8.746 4.742 3.449 14 1HB ASN 3 1HB ASN 3 -7.229 2.664 3.053 15 2HB ASN 3 2HB ASN 3 -8.206 3.280 1.734 16 1HD2 ASN 3 1HD2 ASN 3 -7.279 3.841 -0.113 17 H LEU 4 H LEU 4 -5.221 5.390 3.585 18 HA LEU 4 HA LEU 4 -3.682 5.232 5.224 19 1HB LEU 4 1HB LEU 4 -6.029 5.703 7.106 20 2HB LEU 4 2HB LEU 4 -4.336 5.748 7.579 21 HG LEU 4 HG LEU 4 -5.366 7.569 5.377 22 1HD1 LEU 4 1HD1 LEU 4 -5.368 8.099 8.375 23 2HD1 LEU 4 2HD1 LEU 4 -5.676 9.303 7.105 24 3HD1 LEU 4 3HD1 LEU 4 -6.798 7.950 7.330 25 1HD2 LEU 4 1HD2 LEU 4 -2.868 7.299 5.716 26 2HD2 LEU 4 2HD2 LEU 4 -3.447 8.939 6.046 27 3HD2 LEU 4 3HD2 LEU 4 -3.078 7.839 7.388 28 H SER 5 H SER 5 -4.369 2.923 4.092 29 HA SER 5 HA SER 5 -3.739 0.961 6.134 30 1HB SER 5 1HB SER 5 -6.174 1.076 6.484 31 2HB SER 5 2HB SER 5 -6.464 0.846 4.750 32 HG SER 5 HG SER 5 -6.621 -1.094 5.946 33 H THR 6 H THR 6 -5.306 1.095 2.881 34 HA THR 6 HA THR 6 -3.723 -1.014 1.776 35 HB THR 6 HB THR 6 -5.400 1.176 0.504 36 HG1 THR 6 HG1 THR 6 -6.867 -0.537 0.352 37 1HG2 THR 6 1HG2 THR 6 -4.169 -1.317 -0.741 38 2HG2 THR 6 2HG2 THR 6 -5.447 -0.338 -1.488 39 3HG2 THR 6 3HG2 THR 6 -3.853 0.373 -1.205 40 H CYS 7 H CYS 7 -3.355 2.546 1.878 41 HA CYS 7 HA CYS 7 -1.085 2.693 0.159 42 1HB CYS 7 1HB CYS 7 -0.837 4.897 0.904 43 2HB CYS 7 2HB CYS 7 -2.576 4.585 0.839 44 H VAL 8 H VAL 8 -1.468 2.114 3.671 45 HA VAL 8 HA VAL 8 1.287 2.395 4.359 46 HB VAL 8 HB VAL 8 -0.943 0.868 5.772 47 1HG1 VAL 8 1HG2 VAL 8 1.763 1.860 6.761 48 2HG1 VAL 8 2HG2 VAL 8 0.465 1.224 7.793 49 3HG1 VAL 8 3HG2 VAL 8 1.240 0.167 6.612 50 1HG2 VAL 8 1HG1 VAL 8 0.051 3.733 6.088 51 2HG2 VAL 8 2HG1 VAL 8 -1.547 3.231 5.495 52 3HG2 VAL 8 3HG1 VAL 8 -1.097 2.920 7.171 53 H LEU 9 H LEU 9 -0.766 -0.496 3.795 54 HA LEU 9 HA LEU 9 1.240 -2.469 3.994 55 1HB LEU 9 1HB LEU 9 -1.359 -2.354 2.426 56 2HB LEU 9 2HB LEU 9 -0.405 -3.829 2.612 57 HG LEU 9 HG LEU 9 -1.473 -2.262 5.005 58 1HD1 LEU 9 1HD1 LEU 9 -3.360 -2.969 3.587 59 2HD1 LEU 9 2HD1 LEU 9 -2.728 -4.630 3.557 60 3HD1 LEU 9 3HD1 LEU 9 -3.296 -3.916 5.083 61 1HD2 LEU 9 1HD2 LEU 9 -0.466 -5.125 4.688 62 2HD2 LEU 9 2HD2 LEU 9 0.369 -3.814 5.548 63 3HD2 LEU 9 3HD2 LEU 9 -1.165 -4.433 6.165 64 H GLY 10 H GLY 10 0.030 -0.680 1.119 65 1HA GLY 10 1HA GLY 10 1.591 -1.977 -0.848 66 2HA GLY 10 2HA GLY 10 0.918 -0.341 -0.943 67 H LYS 11 H LYS 11 2.231 0.974 1.103 68 HA LYS 11 HA LYS 11 4.647 1.726 -0.142 69 1HB LYS 11 1HB LYS 11 3.308 3.253 1.127 70 2HB LYS 11 2HB LYS 11 3.524 2.300 2.616 71 1HG LYS 11 1HG LYS 11 5.847 2.893 2.752 72 2HG LYS 11 2HG LYS 11 5.844 3.549 1.107 73 1HD LYS 11 1HD LYS 11 5.868 5.304 2.810 74 2HD LYS 11 2HD LYS 11 4.446 5.425 1.772 75 1HE LYS 11 1HE LYS 11 4.304 3.993 4.456 76 2HE LYS 11 2HE LYS 11 4.207 5.758 4.350 77 1HZ LYS 11 1HZ LYS 11 2.352 5.563 2.906 78 2HZ LYS 11 2HZ LYS 11 2.380 3.918 2.992 79 3HZ LYS 11 3HZ LYS 11 2.060 4.806 4.340 80 H LEU 12 H LEU 12 4.142 -0.099 2.967 81 HA LEU 12 HA LEU 12 6.949 -0.451 3.359 82 1HB LEU 12 1HB LEU 12 6.423 -1.838 5.209 83 2HB LEU 12 2HB LEU 12 5.377 -0.425 5.164 84 HG LEU 12 HG LEU 12 3.684 -2.105 3.964 85 1HD1 LEU 12 1HD1 LEU 12 5.361 -3.976 5.707 86 2HD1 LEU 12 2HD1 LEU 12 3.810 -4.370 4.942 87 3HD1 LEU 12 3HD1 LEU 12 5.238 -4.089 3.945 88 1HD2 LEU 12 1HD2 LEU 12 3.307 -0.899 6.090 89 2HD2 LEU 12 2HD2 LEU 12 2.709 -2.564 6.179 90 3HD2 LEU 12 3HD2 LEU 12 4.246 -2.129 6.957 91 H SER 13 H SER 13 4.503 -2.439 1.674 92 HA SER 13 HA SER 13 6.120 -4.759 1.330 93 1HB SER 13 1HB SER 13 3.707 -4.772 0.961 94 2HB SER 13 2HB SER 13 3.877 -3.644 -0.404 95 HG SER 13 HG SER 13 3.759 -5.829 -1.061 96 H GLN 14 H GLN 14 5.634 -1.839 -0.709 97 HA GLN 14 HA GLN 14 7.374 -2.554 -2.821 98 1HB GLN 14 1HB GLN 14 5.661 -0.790 -2.919 99 2HB GLN 14 2HB GLN 14 6.592 0.201 -1.782 100 1HG GLN 14 1HG GLN 14 8.475 0.277 -3.403 101 2HG GLN 14 2HG GLN 14 7.545 -0.721 -4.533 102 1HE2 GLN 14 2HE2 GLN 14 5.302 0.207 -5.123 103 2HE2 GLN 14 1HE2 GLN 14 5.219 1.936 -5.378 104 H GLU 15 H GLU 15 7.949 -0.678 0.196 105 HA GLU 15 HA GLU 15 10.620 0.053 -0.247 106 1HB GLU 15 1HB GLU 15 9.163 0.987 1.488 107 2HB GLU 15 2HB GLU 15 9.170 -0.555 2.360 108 1HG GLU 15 1HG GLU 15 11.594 -0.358 2.739 109 2HG GLU 15 2HG GLU 15 11.639 1.135 1.784 110 H LEU 16 H LEU 16 9.314 -2.829 1.485 111 HA LEU 16 HA LEU 16 11.812 -4.056 2.040 112 1HB LEU 16 1HB LEU 16 9.006 -5.157 1.697 113 2HB LEU 16 2HB LEU 16 10.365 -6.154 2.223 114 HG LEU 16 HG LEU 16 9.547 -3.624 3.716 115 1HD1 LEU 16 1HD1 LEU 16 7.641 -5.205 3.657 116 2HD1 LEU 16 2HD1 LEU 16 8.701 -6.505 4.242 117 3HD1 LEU 16 3HD1 LEU 16 8.350 -5.104 5.278 118 1HD2 LEU 16 1HD2 LEU 16 11.213 -6.054 4.510 119 2HD2 LEU 16 2HD2 LEU 16 11.828 -4.411 4.228 120 3HD2 LEU 16 3HD2 LEU 16 10.747 -4.724 5.589 121 H HIS 17 H HIS 17 9.641 -4.309 -0.810 122 HA HIS 17 HA HIS 17 11.108 -6.396 -2.092 123 1HB HIS 17 1HB HIS 17 8.776 -5.869 -2.608 124 2HB HIS 17 2HB HIS 17 9.249 -4.289 -3.247 125 HD1 HIS 17 HD1 HIS 17 9.996 -4.181 -5.667 126 HD2 HIS 17 HD2 HIS 17 9.833 -8.107 -4.207 127 HE1 HIS 17 HE1 HIS 17 10.414 -5.739 -7.632 128 H LYS 18 H LYS 18 11.526 -2.856 -2.038 129 HA LYS 18 HA LYS 18 13.355 -2.744 -4.271 130 1HB LYS 18 1HB LYS 18 12.651 -0.849 -2.013 131 2HB LYS 18 2HB LYS 18 13.930 -0.500 -3.194 132 1HG LYS 18 1HG LYS 18 12.436 -0.480 -5.024 133 2HG LYS 18 2HG LYS 18 11.146 -1.258 -4.110 134 1HD LYS 18 1HD LYS 18 10.651 1.078 -4.459 135 2HD LYS 18 2HD LYS 18 10.826 0.750 -2.732 136 1HE LYS 18 1HE LYS 18 13.132 1.856 -4.390 137 2HE LYS 18 2HE LYS 18 11.869 2.906 -3.728 138 1HZ LYS 18 1HZ LYS 18 12.379 2.123 -1.556 139 2HZ LYS 18 2HZ LYS 18 13.593 1.168 -2.128 140 3HZ LYS 18 3HZ LYS 18 13.700 2.804 -2.268 141 H LEU 19 H LEU 19 13.916 -2.429 -0.695 142 HA LEU 19 HA LEU 19 16.745 -2.558 -1.016 143 1HB LEU 19 1HB LEU 19 16.889 -2.516 1.372 144 2HB LEU 19 2HB LEU 19 15.717 -1.370 0.757 145 HG LEU 19 HG LEU 19 14.012 -3.404 1.333 146 1HD1 LEU 19 1HD1 LEU 19 15.854 -4.862 2.285 147 2HD1 LEU 19 2HD1 LEU 19 16.200 -3.588 3.462 148 3HD1 LEU 19 3HD1 LEU 19 14.632 -4.418 3.482 149 1HD2 LEU 19 1HD2 LEU 19 13.850 -1.063 2.101 150 2HD2 LEU 19 2HD2 LEU 19 13.518 -2.206 3.415 151 3HD2 LEU 19 3HD2 LEU 19 15.089 -1.378 3.331 152 H GLN 20 H GLN 20 14.439 -5.007 0.184 153 HA GLN 20 HA GLN 20 14.432 -7.211 0.296 154 1HB GLN 20 1HB GLN 20 14.109 -6.615 -2.054 155 2HB GLN 20 2HB GLN 20 15.805 -6.954 -2.407 156 1HG GLN 20 1HG GLN 20 15.442 -9.316 -1.641 157 2HG GLN 20 2HG GLN 20 13.750 -8.929 -1.293 158 1HE2 GLN 20 2HE2 GLN 20 12.544 -7.847 -3.250 159 2HE2 GLN 20 1HE2 GLN 20 12.810 -8.615 -4.800 160 H THR 21 H THR 21 17.563 -7.202 -1.419 161 HA THR 21 HA THR 21 18.623 -9.189 0.463 162 HB THR 21 HB THR 21 20.446 -9.346 -1.185 163 HG1 THR 21 HG1 THR 21 20.263 -8.097 -3.084 164 1HG2 THR 21 1HG2 THR 21 18.348 -10.658 -1.530 165 2HG2 THR 21 2HG2 THR 21 17.730 -9.356 -2.572 166 3HG2 THR 21 3HG2 THR 21 19.183 -10.254 -3.042 167 H TYR 22 H TYR 22 18.520 -5.833 0.528 168 HA TYR 22 HA TYR 22 21.144 -5.041 0.927 169 1HB TYR 22 1HB TYR 22 19.240 -3.573 0.507 170 2HB TYR 22 2HB TYR 22 18.623 -3.861 2.124 171 HD1 TYR 22 HD1 TYR 22 21.589 -2.537 0.253 172 HD2 TYR 22 HD2 TYR 22 19.290 -2.441 3.897 173 HE1 TYR 22 HE1 TYR 22 22.881 -0.565 1.016 174 HE2 TYR 22 HE2 TYR 22 20.586 -0.470 4.661 175 HH TYR 22 HH TYR 22 23.221 0.964 2.700 176 HA PRO 23 HA PRO 23 20.716 -5.978 5.659 177 1HB PRO 23 1HB PRO 23 18.879 -8.359 5.554 178 2HB PRO 23 2HB PRO 23 19.006 -7.103 6.820 179 1HG PRO 23 1HG PRO 23 16.940 -7.067 5.072 180 2HG PRO 23 2HG PRO 23 17.801 -5.537 5.439 181 1HD PRO 23 1HD PRO 23 18.296 -7.422 3.112 182 2HD PRO 23 2HD PRO 23 17.944 -5.673 3.061 183 H ARG 24 H ARG 24 21.215 -8.240 6.922 184 HA ARG 24 HA ARG 24 22.674 -9.904 7.231 185 1HB ARG 24 1HB ARG 24 22.541 -10.550 4.266 186 2HB ARG 24 2HB ARG 24 23.074 -11.598 5.572 187 1HG ARG 24 1HG ARG 24 20.222 -10.566 5.241 188 2HG ARG 24 2HG ARG 24 20.822 -12.144 4.736 189 1HD ARG 24 1HD ARG 24 21.409 -12.717 7.054 190 2HD ARG 24 2HD ARG 24 20.801 -11.161 7.626 191 HE ARG 24 HE ARG 24 19.279 -13.508 6.804 192 1HH1 ARG 24 1HH1 ARG 24 17.014 -13.474 6.930 193 2HH1 ARG 24 2HH1 ARG 24 16.166 -11.971 7.207 194 1HH2 ARG 24 1HH2 ARG 24 19.076 -9.987 7.364 195 2HH2 ARG 24 2HH2 ARG 24 17.331 -10.004 7.443 196 H THR 25 H THR 25 23.477 -7.099 5.967 197 HA THR 25 HA THR 25 26.280 -7.532 6.345 198 HB THR 25 HB THR 25 26.246 -8.340 4.073 199 HG1 THR 25 HG1 THR 25 27.705 -6.829 3.229 200 1HG2 THR 25 1HG2 THR 25 24.176 -7.167 3.237 201 2HG2 THR 25 2HG2 THR 25 25.132 -5.670 3.143 202 3HG2 THR 25 3HG2 THR 25 25.575 -7.066 2.159 203 H ASP 26 H ASP 26 23.850 -5.265 4.906 204 HA ASP 26 HA ASP 26 25.277 -2.948 6.005 205 1HB ASP 26 1HB ASP 26 22.609 -3.182 4.557 206 2HB ASP 26 2HB ASP 26 23.395 -1.677 5.050 207 H VAL 27 H VAL 27 21.875 -4.085 6.325 208 HA VAL 27 HA VAL 27 21.578 -2.834 8.939 209 HB VAL 27 HB VAL 27 19.732 -4.675 7.362 210 1HG1 VAL 27 1HG1 VAL 27 19.197 -2.904 9.785 211 2HG1 VAL 27 2HG1 VAL 27 17.961 -3.755 8.836 212 3HG1 VAL 27 3HG1 VAL 27 19.152 -4.679 9.756 213 1HG2 VAL 27 1HG2 VAL 27 19.782 -1.635 7.623 214 2HG2 VAL 27 2HG2 VAL 27 20.186 -2.562 6.163 215 3HG2 VAL 27 3HG2 VAL 27 18.534 -2.587 6.790 216 H GLY 28 H GLY 28 21.877 -6.149 7.601 217 1HA GLY 28 1HA GLY 28 22.788 -8.017 8.666 218 2HA GLY 28 2HA GLY 28 22.694 -7.227 10.240 219 H ALA 29 H ALA 29 20.664 -7.059 11.288 220 HA ALA 29 HA ALA 29 18.642 -7.600 12.012 221 1HB ALA 29 1HB ALA 29 17.806 -6.790 9.853 222 2HB ALA 29 2HB ALA 29 17.913 -8.426 9.174 223 3HB ALA 29 3HB ALA 29 16.814 -8.099 10.519 224 H GLY 30 H GLY 30 19.287 -10.224 9.612 225 1HA GLY 30 1HA GLY 30 19.347 -12.497 9.840 226 2HA GLY 30 2HA GLY 30 19.710 -12.283 11.560 227 H THR 31 H THR 31 16.916 -11.376 9.488 228 HA THR 31 HA THR 31 15.039 -12.978 11.161 229 HB THR 31 HB THR 31 14.749 -10.019 10.515 230 HG1 THR 31 HG1 THR 31 14.971 -9.823 12.762 231 1HG2 THR 31 1HG2 THR 31 13.016 -11.934 12.153 232 2HG2 THR 31 2HG2 THR 31 12.775 -10.181 12.011 233 3HG2 THR 31 3HG2 THR 31 12.562 -11.218 10.592 234 HA PRO 32 HA PRO 32 14.465 -13.728 6.637 235 1HB PRO 32 1HB PRO 32 13.080 -16.084 7.939 236 2HB PRO 32 2HB PRO 32 14.048 -16.044 6.436 237 1HG PRO 32 1HG PRO 32 15.177 -16.933 8.725 238 2HG PRO 32 2HG PRO 32 16.082 -15.776 7.699 239 1HD PRO 32 1HD PRO 32 14.455 -15.176 10.186 240 2HD PRO 32 2HD PRO 32 16.100 -14.623 9.748 241 H1 NAG 33 H1 NAG 33 -4.610 2.888 -0.641 242 H2 NAG 33 H2 NAG 33 -6.738 4.292 -2.328 243 H3 NAG 33 H3 NAG 33 -4.274 2.774 -3.268 244 H4 NAG 33 H4 NAG 33 -5.016 5.727 -3.301 245 H5 NAG 33 H5 NAG 33 -2.913 4.102 -1.793 246 1H6 NAG 33 1H6 NAG 33 -2.312 6.223 -0.675 247 2H6 NAG 33 2H6 NAG 33 -3.298 7.125 -1.836 248 1H8 NAG 33 1H8 NAG 33 -7.968 -0.071 -1.381 249 2H8 NAG 33 2H8 NAG 33 -9.563 0.604 -1.772 250 3H8 NAG 33 3H8 NAG 33 -8.391 0.292 -3.070 251 HN2 NAG 33 HN2 NAG 33 -6.137 1.412 -2.567 252 HO3 NAG 33 HO3 NAG 33 -6.155 2.641 -4.626 253 HO6 NAG 33 HO6 NAG 33 -1.040 7.019 -2.342 254 H1 NAG 34 H1 NAG 34 -2.444 6.297 -5.723 255 H2 NAG 34 H2 NAG 34 -5.488 6.068 -5.581 256 H3 NAG 34 H3 NAG 34 -3.655 7.465 -7.581 257 H4 NAG 34 H4 NAG 34 -5.614 8.507 -5.508 258 H5 NAG 34 H5 NAG 34 -2.558 8.622 -5.528 259 1H6 NAG 34 1H6 NAG 34 -4.637 9.686 -3.562 260 2H6 NAG 34 2H6 NAG 34 -3.516 10.668 -4.540 261 1H8 NAG 34 1H8 NAG 34 -4.503 3.338 -9.209 262 2H8 NAG 34 2H8 NAG 34 -2.736 3.152 -9.229 263 3H8 NAG 34 3H8 NAG 34 -3.683 2.479 -7.884 264 HN2 NAG 34 HN2 NAG 34 -5.246 4.279 -6.932 265 HO3 NAG 34 HO3 NAG 34 -6.513 7.320 -7.358 266 HO6 NAG 34 HO6 NAG 34 -2.805 10.270 -2.369 267 H1 MAN 35 H1 MAN 35 -3.734 9.389 -8.549 268 H2 MAN 35 H2 MAN 35 -5.020 11.434 -8.957 269 H3 MAN 35 H3 MAN 35 -2.967 11.199 -10.206 270 H4 MAN 35 H4 MAN 35 -1.577 12.614 -7.893 271 H5 MAN 35 H5 MAN 35 -1.447 9.716 -8.861 272 1H6 MAN 35 1H6 MAN 35 0.743 10.573 -8.002 273 2H6 MAN 35 2H6 MAN 35 0.021 9.289 -7.004 274 HO2 MAN 35 HO2 MAN 35 -4.403 13.364 -7.810 275 HO4 MAN 35 HO4 MAN 35 0.273 12.165 -9.177 276 H1 MAN 36 H1 MAN 36 1.714 10.190 -5.804 277 H2 MAN 36 H2 MAN 36 0.273 10.266 -3.757 278 H3 MAN 36 H3 MAN 36 -0.621 12.509 -3.921 279 H4 MAN 36 H4 MAN 36 2.228 13.497 -3.537 280 H5 MAN 36 H5 MAN 36 0.433 13.587 -6.014 281 1H6 MAN 36 1H6 MAN 36 1.854 15.570 -5.829 282 2H6 MAN 36 2H6 MAN 36 2.426 14.499 -7.133 283 HO2 MAN 36 HO2 MAN 36 2.564 9.974 -3.676 284 HO4 MAN 36 HO4 MAN 36 -0.246 14.848 -4.056 285 H1 MAN 37 H1 MAN 37 -3.125 12.730 -11.877 286 H2 MAN 37 H2 MAN 37 -2.632 15.159 -11.546 287 H3 MAN 37 H3 MAN 37 -4.262 15.648 -9.812 288 H4 MAN 37 H4 MAN 37 -6.386 15.163 -11.942 289 H5 MAN 37 H5 MAN 37 -5.706 13.566 -9.427 290 1H6 MAN 37 1H6 MAN 37 -7.289 11.894 -10.418 291 2H6 MAN 37 2H6 MAN 37 -7.778 13.113 -11.617 292 HO3 MAN 37 HO3 MAN 37 -5.182 17.535 -10.787 293 HO4 MAN 37 HO4 MAN 37 -6.854 16.794 -10.366 294 HO6 MAN 37 HO6 MAN 37 -7.958 13.356 -8.787 295 H1 MAN 38 H1 MAN 38 4.315 15.775 -6.888 296 H2 MAN 38 H2 MAN 38 6.125 14.243 -6.054 297 H3 MAN 38 H3 MAN 38 5.546 14.172 -3.702 298 H4 MAN 38 H4 MAN 38 6.317 17.116 -3.603 299 H5 MAN 38 H5 MAN 38 3.581 15.777 -3.334 300 1H6 MAN 38 1H6 MAN 38 3.756 17.767 -1.903 301 2H6 MAN 38 2H6 MAN 38 2.680 18.048 -3.286 302 HO2 MAN 38 HO2 MAN 38 6.530 17.052 -5.647 303 HO3 MAN 38 HO3 MAN 38 7.642 14.677 -2.843 304 HO4 MAN 38 HO4 MAN 38 5.567 16.882 -1.438 305 HO6 MAN 38 HO6 MAN 38 5.389 18.873 -3.061 306 H1 MAN 39 H1 MAN 39 -1.652 11.887 -2.021 307 H2 MAN 39 H2 MAN 39 -1.052 13.367 -0.084 308 H3 MAN 39 H3 MAN 39 1.093 12.424 0.532 309 H4 MAN 39 H4 MAN 39 -0.440 9.899 1.282 310 H5 MAN 39 H5 MAN 39 1.541 10.458 -0.975 311 1H6 MAN 39 1H6 MAN 39 1.781 8.162 -0.146 312 2H6 MAN 39 2H6 MAN 39 1.007 8.186 -1.745 313 HO2 MAN 39 HO2 MAN 39 -2.910 11.982 -0.119 314 HO3 MAN 39 HO3 MAN 39 -0.888 11.892 2.534 315 HO4 MAN 39 HO4 MAN 39 2.352 10.556 1.299 316 HO6 MAN 39 HO6 MAN 39 -0.062 6.790 -0.283 317 H1 MAN 40 H1 MAN 40 -2.121 14.482 -13.763 318 H2 MAN 40 H2 MAN 40 -2.373 16.873 -12.939 319 H3 MAN 40 H3 MAN 40 -4.584 17.343 -13.842 320 H4 MAN 40 H4 MAN 40 -3.305 17.137 -16.596 321 H5 MAN 40 H5 MAN 40 -5.343 15.318 -15.221 322 1H6 MAN 40 1H6 MAN 40 -5.691 15.458 -17.661 323 2H6 MAN 40 2H6 MAN 40 -5.064 13.869 -17.174 324 HO2 MAN 40 HO2 MAN 40 -1.596 16.485 -15.668 325 HO3 MAN 40 HO3 MAN 40 -3.063 19.086 -13.662 326 HO4 MAN 40 HO4 MAN 40 -6.001 17.579 -15.724 327 HO6 MAN 40 HO6 MAN 40 -3.983 14.724 -19.007 328 1HN NH2 41 1HN NH2 41 10.643 -13.520 8.315 329 2HN NH2 41 2HN NH2 41 11.943 -14.305 9.187 Start of MODEL 3 1 1H CYS 1 1H CYS 1 -5.150 7.517 -1.825 2 2H CYS 1 2H CYS 1 -3.995 8.676 -1.624 3 3H CYS 1 3H CYS 1 -3.566 7.161 -2.114 4 HA CYS 1 HA CYS 1 -4.251 6.216 -0.069 5 1HB CYS 1 1HB CYS 1 -1.924 7.032 -0.425 6 2HB CYS 1 2HB CYS 1 -2.367 8.565 0.316 7 H SER 2 H SER 2 -6.588 7.214 -0.253 8 HA SER 2 HA SER 2 -7.237 9.475 1.408 9 1HB SER 2 1HB SER 2 -8.942 7.139 0.422 10 2HB SER 2 2HB SER 2 -9.551 8.636 1.161 11 HG SER 2 HG SER 2 -9.544 8.685 -1.132 12 H ASN 3 H ASN 3 -7.727 5.971 1.814 13 HA ASN 3 HA ASN 3 -7.831 6.057 4.746 14 1HB ASN 3 1HB ASN 3 -7.985 3.577 4.491 15 2HB ASN 3 2HB ASN 3 -9.208 4.436 3.553 16 1HD2 ASN 3 1HD2 ASN 3 -9.142 4.428 1.326 17 H LEU 4 H LEU 4 -6.357 4.298 5.789 18 HA LEU 4 HA LEU 4 -3.571 4.392 4.748 19 1HB LEU 4 1HB LEU 4 -2.769 4.725 7.023 20 2HB LEU 4 2HB LEU 4 -3.671 6.107 6.430 21 HG LEU 4 HG LEU 4 -5.200 4.071 8.057 22 1HD1 LEU 4 1HD1 LEU 4 -3.248 6.080 9.252 23 2HD1 LEU 4 2HD1 LEU 4 -4.440 5.121 10.156 24 3HD1 LEU 4 3HD1 LEU 4 -3.107 4.309 9.320 25 1HD2 LEU 4 1HD2 LEU 4 -5.197 7.126 7.992 26 2HD2 LEU 4 2HD2 LEU 4 -6.371 6.089 7.160 27 3HD2 LEU 4 3HD2 LEU 4 -6.303 6.101 8.924 28 H SER 5 H SER 5 -5.234 2.347 4.126 29 HA SER 5 HA SER 5 -4.425 0.123 5.957 30 1HB SER 5 1HB SER 5 -6.379 -1.085 5.089 31 2HB SER 5 2HB SER 5 -6.816 0.397 5.955 32 HG SER 5 HG SER 5 -6.999 1.412 3.878 33 H THR 6 H THR 6 -5.606 0.047 2.592 34 HA THR 6 HA THR 6 -3.569 -1.755 1.748 35 HB THR 6 HB THR 6 -5.837 -1.540 0.755 36 HG1 THR 6 HG1 THR 6 -5.060 -1.862 -1.362 37 1HG2 THR 6 1HG2 THR 6 -5.877 0.986 0.593 38 2HG2 THR 6 2HG2 THR 6 -4.722 0.870 -0.751 39 3HG2 THR 6 3HG2 THR 6 -6.323 0.129 -0.895 40 H CYS 7 H CYS 7 -3.792 1.772 1.787 41 HA CYS 7 HA CYS 7 -1.603 2.431 0.108 42 1HB CYS 7 1HB CYS 7 -3.184 4.094 0.836 43 2HB CYS 7 2HB CYS 7 -2.823 3.781 2.537 44 H VAL 8 H VAL 8 -1.759 1.890 3.679 45 HA VAL 8 HA VAL 8 1.034 2.257 4.116 46 HB VAL 8 HB VAL 8 -1.146 0.926 5.765 47 1HG1 VAL 8 1HG2 VAL 8 1.737 1.572 6.526 48 2HG1 VAL 8 2HG2 VAL 8 0.448 1.174 7.681 49 3HG1 VAL 8 3HG2 VAL 8 0.976 -0.035 6.509 50 1HG2 VAL 8 1HG1 VAL 8 -1.370 3.381 5.377 51 2HG2 VAL 8 2HG1 VAL 8 -0.985 3.019 7.069 52 3HG2 VAL 8 3HG1 VAL 8 0.280 3.621 5.981 53 H LEU 9 H LEU 9 -0.939 -0.750 3.787 54 HA LEU 9 HA LEU 9 1.180 -2.590 4.102 55 1HB LEU 9 1HB LEU 9 -1.400 -2.732 2.503 56 2HB LEU 9 2HB LEU 9 -0.353 -4.128 2.780 57 HG LEU 9 HG LEU 9 -1.568 -2.510 5.066 58 1HD1 LEU 9 1HD1 LEU 9 -3.370 -3.452 3.672 59 2HD1 LEU 9 2HD1 LEU 9 -2.605 -5.054 3.750 60 3HD1 LEU 9 3HD1 LEU 9 -3.255 -4.300 5.223 61 1HD2 LEU 9 1HD2 LEU 9 -0.325 -5.294 4.935 62 2HD2 LEU 9 2HD2 LEU 9 0.377 -3.870 5.735 63 3HD2 LEU 9 3HD2 LEU 9 -1.114 -4.583 6.357 64 H GLY 10 H GLY 10 -0.067 -1.000 1.143 65 1HA GLY 10 1HA GLY 10 1.611 -2.270 -0.751 66 2HA GLY 10 2HA GLY 10 0.823 -0.693 -0.917 67 H LYS 11 H LYS 11 2.029 0.748 1.165 68 HA LYS 11 HA LYS 11 4.432 1.628 -0.042 69 1HB LYS 11 1HB LYS 11 2.873 2.986 1.299 70 2HB LYS 11 2HB LYS 11 3.393 2.140 2.774 71 1HG LYS 11 1HG LYS 11 5.761 2.943 2.223 72 2HG LYS 11 2HG LYS 11 5.043 3.937 0.951 73 1HD LYS 11 1HD LYS 11 4.498 4.103 3.958 74 2HD LYS 11 2HD LYS 11 5.459 5.214 2.980 75 1HE LYS 11 1HE LYS 11 3.478 6.377 3.193 76 2HE LYS 11 2HE LYS 11 3.263 5.609 1.613 77 1HZ LYS 11 1HZ LYS 11 2.195 4.657 4.188 78 2HZ LYS 11 2HZ LYS 11 1.337 5.451 3.029 79 3HZ LYS 11 3HZ LYS 11 1.922 3.943 2.730 80 H LEU 12 H LEU 12 3.870 -0.273 2.974 81 HA LEU 12 HA LEU 12 6.588 -0.662 3.680 82 1HB LEU 12 1HB LEU 12 4.106 -2.350 4.164 83 2HB LEU 12 2HB LEU 12 5.663 -2.658 4.941 84 HG LEU 12 HG LEU 12 4.178 -0.009 5.203 85 1HD1 LEU 12 1HD1 LEU 12 2.792 -1.846 6.096 86 2HD1 LEU 12 2HD1 LEU 12 4.163 -2.416 7.072 87 3HD1 LEU 12 3HD1 LEU 12 3.428 -0.832 7.404 88 1HD2 LEU 12 1HD2 LEU 12 6.456 -1.260 6.802 89 2HD2 LEU 12 2HD2 LEU 12 6.575 0.162 5.743 90 3HD2 LEU 12 3HD2 LEU 12 5.613 0.244 7.221 91 H SER 13 H SER 13 4.373 -2.708 1.731 92 HA SER 13 HA SER 13 6.159 -4.802 1.166 93 1HB SER 13 1HB SER 13 3.747 -4.902 0.739 94 2HB SER 13 2HB SER 13 3.901 -3.690 -0.550 95 HG SER 13 HG SER 13 5.173 -6.227 -0.473 96 H GLN 14 H GLN 14 5.640 -1.706 -0.578 97 HA GLN 14 HA GLN 14 7.374 -2.216 -2.759 98 1HB GLN 14 1HB GLN 14 5.648 -0.480 -2.740 99 2HB GLN 14 2HB GLN 14 6.525 0.415 -1.488 100 1HG GLN 14 1HG GLN 14 8.430 0.740 -3.046 101 2HG GLN 14 2HG GLN 14 7.589 -0.226 -4.272 102 1HE2 GLN 14 2HE2 GLN 14 7.074 2.655 -2.142 103 2HE2 GLN 14 1HE2 GLN 14 6.207 3.594 -3.337 104 H GLU 15 H GLU 15 7.954 -0.545 0.385 105 HA GLU 15 HA GLU 15 10.659 0.171 -0.075 106 1HB GLU 15 1HB GLU 15 9.065 -0.353 2.458 107 2HB GLU 15 2HB GLU 15 10.731 0.247 2.469 108 1HG GLU 15 1HG GLU 15 10.130 2.238 1.247 109 2HG GLU 15 2HG GLU 15 8.480 1.670 0.987 110 H LEU 16 H LEU 16 9.244 -2.721 1.531 111 HA LEU 16 HA LEU 16 11.690 -3.983 2.210 112 1HB LEU 16 1HB LEU 16 8.904 -5.054 1.643 113 2HB LEU 16 2HB LEU 16 10.216 -6.075 2.237 114 HG LEU 16 HG LEU 16 9.317 -3.578 3.737 115 1HD1 LEU 16 1HD1 LEU 16 7.394 -5.112 3.499 116 2HD1 LEU 16 2HD1 LEU 16 8.385 -6.455 4.107 117 3HD1 LEU 16 3HD1 LEU 16 7.990 -5.083 5.166 118 1HD2 LEU 16 1HD2 LEU 16 10.875 -6.060 4.587 119 2HD2 LEU 16 2HD2 LEU 16 11.545 -4.427 4.386 120 3HD2 LEU 16 3HD2 LEU 16 10.362 -4.742 5.659 121 H HIS 17 H HIS 17 9.622 -4.295 -0.725 122 HA HIS 17 HA HIS 17 11.241 -6.253 -2.004 123 1HB HIS 17 1HB HIS 17 8.935 -5.829 -2.659 124 2HB HIS 17 2HB HIS 17 9.347 -4.182 -3.165 125 HD1 HIS 17 HD1 HIS 17 10.666 -7.718 -3.964 126 HD2 HIS 17 HD2 HIS 17 9.834 -4.074 -5.862 127 HE1 HIS 17 HE1 HIS 17 11.204 -8.008 -6.430 128 H LYS 18 H LYS 18 11.352 -2.673 -1.992 129 HA LYS 18 HA LYS 18 13.167 -2.358 -4.131 130 1HB LYS 18 1HB LYS 18 11.799 -0.513 -3.279 131 2HB LYS 18 2HB LYS 18 12.583 -0.608 -1.711 132 1HG LYS 18 1HG LYS 18 13.424 1.276 -2.988 133 2HG LYS 18 2HG LYS 18 14.700 0.127 -2.611 134 1HD LYS 18 1HD LYS 18 14.984 0.991 -4.822 135 2HD LYS 18 2HD LYS 18 14.641 -0.732 -4.948 136 1HE LYS 18 1HE LYS 18 12.435 1.360 -5.234 137 2HE LYS 18 2HE LYS 18 13.505 0.963 -6.585 138 1HZ LYS 18 1HZ LYS 18 12.840 -1.299 -6.428 139 2HZ LYS 18 2HZ LYS 18 11.802 -0.965 -5.195 140 3HZ LYS 18 3HZ LYS 18 11.543 -0.315 -6.684 141 H LEU 19 H LEU 19 13.829 -2.247 -0.563 142 HA LEU 19 HA LEU 19 16.645 -2.191 -0.931 143 1HB LEU 19 1HB LEU 19 16.841 -2.421 1.435 144 2HB LEU 19 2HB LEU 19 15.536 -1.320 1.014 145 HG LEU 19 HG LEU 19 14.029 -3.515 1.322 146 1HD1 LEU 19 1HD1 LEU 19 15.961 -5.050 1.853 147 2HD1 LEU 19 2HD1 LEU 19 16.371 -4.009 3.225 148 3HD1 LEU 19 3HD1 LEU 19 14.833 -4.892 3.202 149 1HD2 LEU 19 1HD2 LEU 19 15.136 -1.858 3.621 150 2HD2 LEU 19 2HD2 LEU 19 13.778 -1.408 2.568 151 3HD2 LEU 19 3HD2 LEU 19 13.631 -2.803 3.649 152 H GLN 20 H GLN 20 14.376 -4.920 -0.641 153 HA GLN 20 HA GLN 20 16.283 -7.000 -0.323 154 1HB GLN 20 1HB GLN 20 13.979 -7.398 0.046 155 2HB GLN 20 2HB GLN 20 13.522 -6.906 -1.588 156 1HG GLN 20 1HG GLN 20 15.387 -9.261 -1.140 157 2HG GLN 20 2HG GLN 20 13.639 -9.432 -0.952 158 1HE2 GLN 20 2HE2 GLN 20 16.155 -9.563 -3.240 159 2HE2 GLN 20 1HE2 GLN 20 15.165 -9.526 -4.683 160 H THR 21 H THR 21 14.852 -5.546 -3.301 161 HA THR 21 HA THR 21 16.845 -6.902 -4.998 162 HB THR 21 HB THR 21 14.683 -4.940 -5.842 163 HG1 THR 21 HG1 THR 21 13.393 -6.775 -6.108 164 1HG2 THR 21 1HG2 THR 21 16.016 -7.307 -7.258 165 2HG2 THR 21 2HG2 THR 21 14.741 -6.275 -7.933 166 3HG2 THR 21 3HG2 THR 21 16.345 -5.602 -7.620 167 H TYR 22 H TYR 22 18.040 -5.262 -3.127 168 HA TYR 22 HA TYR 22 19.620 -3.810 -2.846 169 1HB TYR 22 1HB TYR 22 19.621 -3.261 -5.827 170 2HB TYR 22 2HB TYR 22 20.865 -2.827 -4.663 171 HD1 TYR 22 HD1 TYR 22 22.286 -4.556 -3.590 172 HD2 TYR 22 HD2 TYR 22 19.494 -5.517 -6.732 173 HE1 TYR 22 HE1 TYR 22 23.496 -6.676 -4.021 174 HE2 TYR 22 HE2 TYR 22 20.682 -7.651 -7.133 175 HH TYR 22 HH TYR 22 23.586 -8.608 -5.262 176 HA PRO 23 HA PRO 23 17.256 0.069 -2.496 177 1HB PRO 23 1HB PRO 23 19.116 1.601 -1.181 178 2HB PRO 23 2HB PRO 23 18.127 0.343 -0.387 179 1HG PRO 23 1HG PRO 23 20.967 0.090 -1.393 180 2HG PRO 23 2HG PRO 23 20.303 -0.432 0.179 181 1HD PRO 23 1HD PRO 23 20.637 -2.144 -1.902 182 2HD PRO 23 2HD PRO 23 19.242 -2.310 -0.792 183 H ARG 24 H ARG 24 20.704 -0.039 -3.469 184 HA ARG 24 HA ARG 24 20.374 1.934 -5.639 185 1HB ARG 24 1HB ARG 24 22.592 0.063 -4.724 186 2HB ARG 24 2HB ARG 24 22.709 1.024 -6.196 187 1HG ARG 24 1HG ARG 24 22.207 2.253 -3.446 188 2HG ARG 24 2HG ARG 24 23.816 1.963 -4.106 189 1HD ARG 24 1HD ARG 24 21.704 3.764 -5.353 190 2HD ARG 24 2HD ARG 24 23.140 4.290 -4.478 191 HE ARG 24 HE ARG 24 22.958 3.402 -7.226 192 1HH1 ARG 24 1HH2 ARG 24 25.223 3.603 -4.476 193 2HH1 ARG 24 2HH2 ARG 24 26.632 3.488 -5.502 194 1HH2 ARG 24 1HH1 ARG 24 24.819 3.237 -8.512 195 2HH2 ARG 24 2HH1 ARG 24 26.407 3.284 -7.781 196 H THR 25 H THR 25 18.608 0.955 -6.793 197 HA THR 25 HA THR 25 18.635 -1.734 -7.766 198 HB THR 25 HB THR 25 17.037 -0.851 -9.474 199 HG1 THR 25 HG1 THR 25 16.421 1.334 -9.239 200 1HG2 THR 25 1HG2 THR 25 16.258 -1.591 -7.235 201 2HG2 THR 25 2HG2 THR 25 16.478 0.062 -6.618 202 3HG2 THR 25 3HG2 THR 25 15.272 -0.265 -7.880 203 H ASP 26 H ASP 26 19.762 -2.645 -9.382 204 HA ASP 26 HA ASP 26 21.538 -3.022 -10.685 205 1HB ASP 26 1HB ASP 26 20.405 -1.634 -12.386 206 2HB ASP 26 2HB ASP 26 21.221 -0.190 -11.779 207 H VAL 27 H VAL 27 22.588 -3.222 -8.668 208 HA VAL 27 HA VAL 27 23.477 -1.086 -7.142 209 HB VAL 27 HB VAL 27 22.980 -3.291 -6.283 210 1HG1 VAL 27 1HG1 VAL 27 24.019 -4.714 -8.039 211 2HG1 VAL 27 2HG1 VAL 27 25.631 -4.233 -7.465 212 3HG1 VAL 27 3HG1 VAL 27 24.551 -5.156 -6.412 213 1HG2 VAL 27 1HG2 VAL 27 24.393 -1.717 -4.980 214 2HG2 VAL 27 2HG2 VAL 27 24.721 -3.420 -4.602 215 3HG2 VAL 27 3HG2 VAL 27 25.849 -2.508 -5.620 216 H GLY 28 H GLY 28 25.246 0.036 -6.856 217 1HA GLY 28 1HA GLY 28 27.749 -0.564 -8.383 218 2HA GLY 28 2HA GLY 28 27.154 1.078 -8.077 219 H ALA 29 H ALA 29 26.280 1.069 -5.535 220 HA ALA 29 HA ALA 29 28.090 -0.278 -3.686 221 1HB ALA 29 1HB ALA 29 28.182 2.757 -4.001 222 2HB ALA 29 2HB ALA 29 28.927 1.825 -2.683 223 3HB ALA 29 3HB ALA 29 29.499 1.620 -4.347 224 H GLY 30 H GLY 30 25.951 -1.155 -3.228 225 1HA GLY 30 1HA GLY 30 24.679 0.155 -1.007 226 2HA GLY 30 2HA GLY 30 23.671 0.255 -2.460 227 H THR 31 H THR 31 25.135 -1.879 -0.095 228 HA THR 31 HA THR 31 24.391 -4.373 -1.130 229 HB THR 31 HB THR 31 26.048 -3.975 0.646 230 HG1 THR 31 HG1 THR 31 25.099 -6.017 0.418 231 1HG2 THR 31 1HG2 THR 31 24.799 -2.269 1.996 232 2HG2 THR 31 2HG2 THR 31 23.687 -3.548 2.536 233 3HG2 THR 31 3HG2 THR 31 25.403 -3.624 2.964 234 HA PRO 32 HA PRO 32 20.000 -4.573 -0.616 235 1HB PRO 32 1HB PRO 32 20.449 -7.237 0.758 236 2HB PRO 32 2HB PRO 32 19.216 -6.807 -0.464 237 1HG PRO 32 1HG PRO 32 21.458 -8.081 -1.250 238 2HG PRO 32 2HG PRO 32 20.895 -6.656 -2.175 239 1HD PRO 32 1HD PRO 32 23.043 -6.778 -0.047 240 2HD PRO 32 2HD PRO 32 23.107 -6.010 -1.659 241 H1 NAG 33 H1 NAG 33 -6.880 3.064 -0.058 242 H2 NAG 33 H2 NAG 33 -9.868 2.776 -0.636 243 H3 NAG 33 H3 NAG 33 -7.467 1.552 -2.055 244 H4 NAG 33 H4 NAG 33 -9.361 3.699 -3.076 245 H5 NAG 33 H5 NAG 33 -6.460 4.003 -2.175 246 1H6 NAG 33 1H6 NAG 33 -7.085 5.558 -4.000 247 2H6 NAG 33 2H6 NAG 33 -6.829 6.397 -2.456 248 1H8 NAG 33 1H8 NAG 33 -9.297 -0.481 2.324 249 2H8 NAG 33 2H8 NAG 33 -10.441 -1.465 1.385 250 3H8 NAG 33 3H8 NAG 33 -8.723 -1.425 0.929 251 HN2 NAG 33 HN2 NAG 33 -7.906 0.977 0.657 252 HO3 NAG 33 HO3 NAG 33 -10.289 1.560 -2.583 253 HO6 NAG 33 HO6 NAG 33 -9.330 5.675 -3.584 254 H1 NAG 34 H1 NAG 34 -9.111 1.666 -4.960 255 H2 NAG 34 H2 NAG 34 -6.519 2.359 -6.421 256 H3 NAG 34 H3 NAG 34 -8.813 0.650 -7.436 257 H4 NAG 34 H4 NAG 34 -6.145 -0.477 -6.535 258 H5 NAG 34 H5 NAG 34 -8.735 -0.555 -4.928 259 1H6 NAG 34 1H6 NAG 34 -5.897 -1.456 -4.266 260 2H6 NAG 34 2H6 NAG 34 -7.280 -2.524 -4.610 261 1H8 NAG 34 1H8 NAG 34 -9.828 4.439 -8.872 262 2H8 NAG 34 2H8 NAG 34 -9.132 5.706 -7.833 263 3H8 NAG 34 3H8 NAG 34 -8.485 5.433 -9.465 264 HN2 NAG 34 HN2 NAG 34 -9.329 3.238 -6.752 265 HO3 NAG 34 HO3 NAG 34 -7.422 1.655 -8.965 266 HO6 NAG 34 HO6 NAG 34 -8.331 -1.554 -2.802 267 H1 MAN 35 H1 MAN 35 -6.566 -1.777 -8.730 268 H2 MAN 35 H2 MAN 35 -7.199 -4.095 -8.162 269 H3 MAN 35 H3 MAN 35 -6.799 -3.609 -10.471 270 H4 MAN 35 H4 MAN 35 -9.741 -2.897 -10.816 271 H5 MAN 35 H5 MAN 35 -7.255 -1.136 -10.802 272 1H6 MAN 35 1H6 MAN 35 -10.145 -0.219 -10.843 273 2H6 MAN 35 2H6 MAN 35 -9.188 -0.472 -12.330 274 HO2 MAN 35 HO2 MAN 35 -9.257 -3.548 -7.231 275 HO4 MAN 35 HO4 MAN 35 -8.986 -2.359 -12.905 276 H1 MAN 36 H1 MAN 36 -10.100 2.303 -10.961 277 H2 MAN 36 H2 MAN 36 -10.276 1.105 -13.157 278 H3 MAN 36 H3 MAN 36 -7.833 0.885 -13.515 279 H4 MAN 36 H4 MAN 36 -7.919 3.863 -14.096 280 H5 MAN 36 H5 MAN 36 -6.555 2.342 -11.816 281 1H6 MAN 36 1H6 MAN 36 -5.379 4.388 -12.531 282 2H6 MAN 36 2H6 MAN 36 -6.099 4.566 -10.914 283 HO2 MAN 36 HO2 MAN 36 -9.753 3.910 -13.322 284 HO4 MAN 36 HO4 MAN 36 -5.796 1.939 -14.056 285 H1 MAN 37 H1 MAN 37 -10.211 -4.898 -10.018 286 H2 MAN 37 H2 MAN 37 -9.385 -7.157 -9.363 287 H3 MAN 37 H3 MAN 37 -7.929 -7.600 -11.255 288 H4 MAN 37 H4 MAN 37 -10.471 -7.746 -12.929 289 H5 MAN 37 H5 MAN 37 -8.225 -5.673 -12.993 290 1H6 MAN 37 1H6 MAN 37 -10.882 -5.850 -14.487 291 2H6 MAN 37 2H6 MAN 37 -9.268 -6.094 -15.198 292 HO3 MAN 37 HO3 MAN 37 -10.185 -9.368 -11.206 293 HO4 MAN 37 HO4 MAN 37 -7.689 -7.936 -13.595 294 HO6 MAN 37 HO6 MAN 37 -10.210 -3.720 -13.961 295 H1 MAN 38 H1 MAN 38 -5.273 6.603 -12.176 296 H2 MAN 38 H2 MAN 38 -6.708 6.807 -10.117 297 H3 MAN 38 H3 MAN 38 -8.887 6.993 -11.188 298 H4 MAN 38 H4 MAN 38 -7.921 9.685 -12.232 299 H5 MAN 38 H5 MAN 38 -8.533 7.083 -13.719 300 1H6 MAN 38 1H6 MAN 38 -9.110 9.072 -15.047 301 2H6 MAN 38 2H6 MAN 38 -7.678 8.247 -15.695 302 HO2 MAN 38 HO2 MAN 38 -5.079 8.363 -10.659 303 HO3 MAN 38 HO3 MAN 38 -8.563 8.065 -9.158 304 HO4 MAN 38 HO4 MAN 38 -10.177 9.511 -11.722 305 HO6 MAN 38 HO6 MAN 38 -6.401 9.806 -14.591 306 H1 MAN 39 H1 MAN 39 -9.665 -0.193 -15.046 307 H2 MAN 39 H2 MAN 39 -7.143 -0.486 -14.821 308 H3 MAN 39 H3 MAN 39 -6.455 1.042 -16.585 309 H4 MAN 39 H4 MAN 39 -7.702 -0.952 -18.519 310 H5 MAN 39 H5 MAN 39 -8.556 1.894 -17.798 311 1H6 MAN 39 1H6 MAN 39 -9.025 1.333 -20.159 312 2H6 MAN 39 2H6 MAN 39 -10.511 1.465 -19.194 313 HO2 MAN 39 HO2 MAN 39 -8.562 -2.229 -15.356 314 HO3 MAN 39 HO3 MAN 39 -5.128 -0.804 -16.115 315 HO4 MAN 39 HO4 MAN 39 -6.436 1.592 -18.899 316 HO6 MAN 39 HO6 MAN 39 -9.187 -0.937 -19.934 317 H1 MAN 40 H1 MAN 40 -11.352 -7.768 -8.432 318 H2 MAN 40 H2 MAN 40 -13.114 -8.892 -9.818 319 H3 MAN 40 H3 MAN 40 -13.673 -7.068 -11.321 320 H4 MAN 40 H4 MAN 40 -14.780 -5.639 -8.867 321 H5 MAN 40 H5 MAN 40 -12.355 -5.015 -10.614 322 1H6 MAN 40 1H6 MAN 40 -13.449 -2.971 -9.763 323 2H6 MAN 40 2H6 MAN 40 -11.871 -3.246 -8.999 324 HO2 MAN 40 HO2 MAN 40 -13.322 -8.548 -7.534 325 HO3 MAN 40 HO3 MAN 40 -15.974 -7.137 -11.039 326 HO4 MAN 40 HO4 MAN 40 -15.880 -5.255 -10.870 327 HO6 MAN 40 HO6 MAN 40 -12.998 -4.153 -7.217 328 1HN NH2 41 1HN NH2 41 20.661 -4.946 3.492 329 2HN NH2 41 2HN NH2 41 21.670 -5.814 2.355 Start of MODEL 4 1 1H CYS 1 1H CYS 1 -3.417 8.463 -1.422 2 2H CYS 1 2H CYS 1 -3.671 9.360 -0.061 3 3H CYS 1 3H CYS 1 -2.177 8.733 -0.368 4 HA CYS 1 HA CYS 1 -2.979 6.526 -0.160 5 1HB CYS 1 1HB CYS 1 -3.532 8.404 2.167 6 2HB CYS 1 2HB CYS 1 -3.657 6.657 2.312 7 H SER 2 H SER 2 -5.507 8.892 0.689 8 HA SER 2 HA SER 2 -7.738 8.853 0.626 9 1HB SER 2 1HB SER 2 -7.665 7.535 -1.488 10 2HB SER 2 2HB SER 2 -7.744 6.040 -0.532 11 HG SER 2 HG SER 2 -9.787 6.733 -1.189 12 H ASN 3 H ASN 3 -6.371 5.698 1.662 13 HA ASN 3 HA ASN 3 -7.456 6.110 4.368 14 1HB ASN 3 1HB ASN 3 -8.261 3.752 4.441 15 2HB ASN 3 2HB ASN 3 -9.207 4.777 3.356 16 1HD2 ASN 3 1HD2 ASN 3 -8.985 4.552 1.090 17 H LEU 4 H LEU 4 -6.143 5.289 5.930 18 HA LEU 4 HA LEU 4 -3.431 4.491 5.119 19 1HB LEU 4 1HB LEU 4 -4.629 5.062 7.855 20 2HB LEU 4 2HB LEU 4 -2.912 4.840 7.487 21 HG LEU 4 HG LEU 4 -4.693 7.112 6.487 22 1HD1 LEU 4 1HD1 LEU 4 -4.127 7.231 8.887 23 2HD1 LEU 4 2HD1 LEU 4 -2.401 7.075 8.494 24 3HD1 LEU 4 3HD1 LEU 4 -3.312 8.506 7.964 25 1HD2 LEU 4 1HD2 LEU 4 -1.723 6.568 6.031 26 2HD2 LEU 4 2HD2 LEU 4 -2.994 6.661 4.790 27 3HD2 LEU 4 3HD2 LEU 4 -2.535 8.110 5.687 28 H SER 5 H SER 5 -4.461 2.497 4.186 29 HA SER 5 HA SER 5 -3.935 0.274 6.019 30 1HB SER 5 1HB SER 5 -6.351 0.583 6.351 31 2HB SER 5 2HB SER 5 -6.629 0.565 4.601 32 HG SER 5 HG SER 5 -5.511 -1.541 6.142 33 H THR 6 H THR 6 -5.422 0.922 2.796 34 HA THR 6 HA THR 6 -3.868 -0.999 1.346 35 HB THR 6 HB THR 6 -4.570 0.339 -0.628 36 HG1 THR 6 HG1 THR 6 -5.782 2.032 1.296 37 1HG2 THR 6 1HG2 THR 6 -6.115 -1.360 0.346 38 2HG2 THR 6 2HG2 THR 6 -6.876 -0.087 1.324 39 3HG2 THR 6 3HG2 THR 6 -6.961 -0.024 -0.448 40 H CYS 7 H CYS 7 -3.456 2.465 2.124 41 HA CYS 7 HA CYS 7 -1.146 2.911 0.532 42 1HB CYS 7 1HB CYS 7 -2.836 4.549 1.545 43 2HB CYS 7 2HB CYS 7 -1.902 4.442 3.040 44 H VAL 8 H VAL 8 -1.612 2.000 3.965 45 HA VAL 8 HA VAL 8 1.118 2.190 4.766 46 HB VAL 8 HB VAL 8 -1.244 0.632 5.898 47 1HG1 VAL 8 1HG2 VAL 8 1.502 1.186 7.109 48 2HG1 VAL 8 2HG2 VAL 8 0.099 0.568 8.005 49 3HG1 VAL 8 3HG2 VAL 8 0.818 -0.409 6.722 50 1HG2 VAL 8 1HG1 VAL 8 -1.501 3.114 5.885 51 2HG2 VAL 8 2HG1 VAL 8 -1.329 2.475 7.527 52 3HG2 VAL 8 3HG1 VAL 8 0.048 3.268 6.734 53 H LEU 9 H LEU 9 -0.900 -0.695 3.952 54 HA LEU 9 HA LEU 9 1.195 -2.595 3.985 55 1HB LEU 9 1HB LEU 9 -1.416 -2.499 2.431 56 2HB LEU 9 2HB LEU 9 -0.390 -3.933 2.535 57 HG LEU 9 HG LEU 9 -1.583 -2.570 4.994 58 1HD1 LEU 9 1HD1 LEU 9 -3.376 -3.384 3.500 59 2HD1 LEU 9 2HD1 LEU 9 -2.599 -4.981 3.433 60 3HD1 LEU 9 3HD1 LEU 9 -3.259 -4.371 4.966 61 1HD2 LEU 9 1HD2 LEU 9 -0.306 -5.307 4.570 62 2HD2 LEU 9 2HD2 LEU 9 0.369 -3.969 5.525 63 3HD2 LEU 9 3HD2 LEU 9 -1.112 -4.768 6.056 64 H GLY 10 H GLY 10 -0.012 -0.502 1.352 65 1HA GLY 10 1HA GLY 10 1.484 -1.550 -0.795 66 2HA GLY 10 2HA GLY 10 0.886 0.110 -0.635 67 H LYS 11 H LYS 11 2.259 1.120 1.507 68 HA LYS 11 HA LYS 11 4.758 1.801 0.382 69 1HB LYS 11 1HB LYS 11 3.461 3.292 1.834 70 2HB LYS 11 2HB LYS 11 3.655 2.185 3.191 71 1HG LYS 11 1HG LYS 11 5.166 4.096 3.377 72 2HG LYS 11 2HG LYS 11 6.050 2.581 3.280 73 1HD LYS 11 1HD LYS 11 7.129 4.353 1.971 74 2HD LYS 11 2HD LYS 11 6.654 3.003 0.947 75 1HE LYS 11 1HE LYS 11 6.201 5.160 -0.132 76 2HE LYS 11 2HE LYS 11 4.692 4.281 0.133 77 1HZ LYS 11 1HZ LYS 11 5.742 6.440 1.825 78 2HZ LYS 11 2HZ LYS 11 4.520 6.580 0.726 79 3HZ LYS 11 3HZ LYS 11 4.320 5.638 2.064 80 H LEU 12 H LEU 12 3.912 -0.392 3.110 81 HA LEU 12 HA LEU 12 6.569 -1.072 3.853 82 1HB LEU 12 1HB LEU 12 3.941 -2.588 4.064 83 2HB LEU 12 2HB LEU 12 5.440 -3.136 4.822 84 HG LEU 12 HG LEU 12 4.206 -0.411 5.398 85 1HD1 LEU 12 1HD1 LEU 12 2.609 -2.189 6.012 86 2HD1 LEU 12 2HD1 LEU 12 3.879 -3.024 6.932 87 3HD1 LEU 12 3HD1 LEU 12 3.298 -1.427 7.455 88 1HD2 LEU 12 1HD2 LEU 12 6.281 -2.090 6.877 89 2HD2 LEU 12 2HD2 LEU 12 6.588 -0.566 6.015 90 3HD2 LEU 12 3HD2 LEU 12 5.581 -0.569 7.465 91 H SER 13 H SER 13 4.261 -2.779 1.693 92 HA SER 13 HA SER 13 5.938 -4.883 0.902 93 1HB SER 13 1HB SER 13 3.517 -4.801 0.489 94 2HB SER 13 2HB SER 13 3.740 -3.486 -0.684 95 HG SER 13 HG SER 13 5.036 -4.933 -1.902 96 H GLN 14 H GLN 14 5.491 -1.654 -0.595 97 HA GLN 14 HA GLN 14 7.212 -1.951 -2.803 98 1HB GLN 14 1HB GLN 14 5.610 -0.193 -2.661 99 2HB GLN 14 2HB GLN 14 6.324 0.480 -1.197 100 1HG GLN 14 1HG GLN 14 7.818 0.308 -3.847 101 2HG GLN 14 2HG GLN 14 6.783 1.675 -3.418 102 1HE2 GLN 14 2HE2 GLN 14 9.905 1.094 -3.686 103 2HE2 GLN 14 1HE2 GLN 14 10.544 1.982 -2.320 104 H GLU 15 H GLU 15 7.895 -0.658 0.495 105 HA GLU 15 HA GLU 15 10.580 0.025 -0.043 106 1HB GLU 15 1HB GLU 15 9.246 0.984 1.777 107 2HB GLU 15 2HB GLU 15 9.175 -0.584 2.594 108 1HG GLU 15 1HG GLU 15 10.854 0.910 3.603 109 2HG GLU 15 2HG GLU 15 11.600 -0.551 2.959 110 H LEU 16 H LEU 16 9.168 -2.876 1.535 111 HA LEU 16 HA LEU 16 11.573 -4.252 2.094 112 1HB LEU 16 1HB LEU 16 8.754 -5.210 1.490 113 2HB LEU 16 2HB LEU 16 10.039 -6.294 2.030 114 HG LEU 16 HG LEU 16 9.197 -3.853 3.653 115 1HD1 LEU 16 1HD1 LEU 16 7.249 -5.348 3.344 116 2HD1 LEU 16 2HD1 LEU 16 8.221 -6.730 3.892 117 3HD1 LEU 16 3HD1 LEU 16 7.847 -5.401 5.011 118 1HD2 LEU 16 1HD2 LEU 16 10.719 -6.397 4.374 119 2HD2 LEU 16 2HD2 LEU 16 11.410 -4.765 4.255 120 3HD2 LEU 16 3HD2 LEU 16 10.226 -5.129 5.513 121 H HIS 17 H HIS 17 9.503 -4.258 -0.851 122 HA HIS 17 HA HIS 17 11.067 -6.194 -2.260 123 1HB HIS 17 1HB HIS 17 8.773 -5.685 -2.890 124 2HB HIS 17 2HB HIS 17 9.217 -4.016 -3.285 125 HD1 HIS 17 HD1 HIS 17 10.361 -7.548 -4.323 126 HD2 HIS 17 HD2 HIS 17 9.861 -3.714 -5.941 127 HE1 HIS 17 HE1 HIS 17 10.960 -7.682 -6.788 128 H LYS 18 H LYS 18 11.245 -2.616 -2.003 129 HA LYS 18 HA LYS 18 13.019 -2.232 -4.163 130 1HB LYS 18 1HB LYS 18 11.642 -0.454 -3.221 131 2HB LYS 18 2HB LYS 18 12.505 -0.540 -1.688 132 1HG LYS 18 1HG LYS 18 13.237 1.374 -3.014 133 2HG LYS 18 2HG LYS 18 14.559 0.256 -2.708 134 1HD LYS 18 1HD LYS 18 14.627 1.132 -4.996 135 2HD LYS 18 2HD LYS 18 14.435 -0.619 -4.988 136 1HE LYS 18 1HE LYS 18 13.034 0.430 -6.701 137 2HE LYS 18 2HE LYS 18 12.022 -0.379 -5.501 138 1HZ LYS 18 1HZ LYS 18 12.613 2.495 -5.594 139 2HZ LYS 18 2HZ LYS 18 11.203 1.782 -6.067 140 3HZ LYS 18 3HZ LYS 18 11.652 1.750 -4.481 141 H LEU 19 H LEU 19 13.694 -2.513 -0.616 142 HA LEU 19 HA LEU 19 16.539 -2.343 -0.978 143 1HB LEU 19 1HB LEU 19 16.727 -2.850 1.356 144 2HB LEU 19 2HB LEU 19 15.473 -1.658 1.042 145 HG LEU 19 HG LEU 19 13.862 -3.786 1.131 146 1HD1 LEU 19 1HD1 LEU 19 15.690 -5.480 1.485 147 2HD1 LEU 19 2HD1 LEU 19 16.171 -4.615 2.952 148 3HD1 LEU 19 3HD1 LEU 19 14.581 -5.395 2.855 149 1HD2 LEU 19 1HD2 LEU 19 15.062 -2.443 3.583 150 2HD2 LEU 19 2HD2 LEU 19 13.728 -1.816 2.592 151 3HD2 LEU 19 3HD2 LEU 19 13.508 -3.303 3.527 152 H GLN 20 H GLN 20 14.248 -5.051 -1.017 153 HA GLN 20 HA GLN 20 16.157 -7.174 -0.875 154 1HB GLN 20 1HB GLN 20 13.897 -7.630 -0.436 155 2HB GLN 20 2HB GLN 20 13.332 -6.927 -1.949 156 1HG GLN 20 1HG GLN 20 15.142 -9.369 -1.896 157 2HG GLN 20 2HG GLN 20 13.388 -9.493 -1.719 158 1HE2 GLN 20 2HE2 GLN 20 15.699 -9.872 -4.006 159 2HE2 GLN 20 1HE2 GLN 20 14.791 -9.404 -5.430 160 H THR 21 H THR 21 14.632 -5.482 -3.657 161 HA THR 21 HA THR 21 16.004 -6.835 -5.731 162 HB THR 21 HB THR 21 14.794 -4.038 -5.579 163 HG1 THR 21 HG1 THR 21 13.065 -5.105 -6.585 164 1HG2 THR 21 1HG2 THR 21 15.579 -5.688 -8.020 165 2HG2 THR 21 2HG2 THR 21 14.658 -4.164 -8.033 166 3HG2 THR 21 3HG2 THR 21 16.344 -4.167 -7.512 167 H TYR 22 H TYR 22 16.681 -3.738 -4.071 168 HA TYR 22 HA TYR 22 18.434 -2.362 -3.971 169 1HB TYR 22 1HB TYR 22 19.416 -4.278 -2.807 170 2HB TYR 22 2HB TYR 22 20.102 -4.874 -4.311 171 HD1 TYR 22 HD1 TYR 22 22.304 -4.187 -4.903 172 HD2 TYR 22 HD2 TYR 22 20.027 -1.824 -2.102 173 HE1 TYR 22 HE1 TYR 22 24.259 -2.710 -4.557 174 HE2 TYR 22 HE2 TYR 22 21.988 -0.348 -1.759 175 HH TYR 22 HH TYR 22 25.096 -0.863 -3.470 176 HA PRO 23 HA PRO 23 18.788 -2.351 -8.618 177 1HB PRO 23 1HB PRO 23 17.445 -0.053 -9.182 178 2HB PRO 23 2HB PRO 23 16.594 -1.584 -8.814 179 1HG PRO 23 1HG PRO 23 17.228 0.677 -6.894 180 2HG PRO 23 2HG PRO 23 15.640 -0.093 -7.190 181 1HD PRO 23 1HD PRO 23 17.246 -0.852 -5.129 182 2HD PRO 23 2HD PRO 23 16.302 -2.065 -6.044 183 H ARG 24 H ARG 24 19.827 -0.707 -10.021 184 HA ARG 24 HA ARG 24 21.455 1.354 -8.629 185 1HB ARG 24 1HB ARG 24 23.441 0.657 -9.868 186 2HB ARG 24 2HB ARG 24 22.856 -0.635 -8.815 187 1HG ARG 24 1HG ARG 24 21.793 -1.766 -10.751 188 2HG ARG 24 2HG ARG 24 22.347 -0.465 -11.825 189 1HD ARG 24 1HD ARG 24 24.694 -0.995 -11.258 190 2HD ARG 24 2HD ARG 24 24.140 -2.292 -10.176 191 HE ARG 24 HE ARG 24 22.999 -2.718 -12.732 192 1HH1 ARG 24 1HH2 ARG 24 26.201 -2.799 -11.182 193 2HH1 ARG 24 2HH2 ARG 24 26.831 -3.994 -12.291 194 1HH2 ARG 24 1HH1 ARG 24 23.853 -4.277 -14.163 195 2HH2 ARG 24 2HH1 ARG 24 25.501 -4.833 -13.981 196 H THR 25 H THR 25 18.972 1.302 -10.379 197 HA THR 25 HA THR 25 19.836 3.478 -12.166 198 HB THR 25 HB THR 25 18.143 1.141 -13.169 199 HG1 THR 25 HG1 THR 25 19.970 0.680 -14.428 200 1HG2 THR 25 1HG2 THR 25 19.394 3.534 -14.608 201 2HG2 THR 25 2HG2 THR 25 18.493 2.214 -15.378 202 3HG2 THR 25 3HG2 THR 25 17.660 3.333 -14.292 203 H ASP 26 H ASP 26 18.898 4.281 -10.053 204 HA ASP 26 HA ASP 26 17.300 5.164 -8.770 205 1HB ASP 26 1HB ASP 26 17.058 6.575 -10.744 206 2HB ASP 26 2HB ASP 26 15.866 5.482 -11.443 207 H VAL 27 H VAL 27 14.472 4.265 -10.545 208 HA VAL 27 HA VAL 27 13.898 1.986 -8.715 209 HB VAL 27 HB VAL 27 12.084 3.548 -10.600 210 1HG1 VAL 27 1HG1 VAL 27 11.473 1.402 -8.510 211 2HG1 VAL 27 2HG1 VAL 27 10.268 2.337 -9.417 212 3HG1 VAL 27 3HG1 VAL 27 11.321 1.201 -10.266 213 1HG2 VAL 27 1HG2 VAL 27 12.363 3.615 -7.563 214 2HG2 VAL 27 2HG2 VAL 27 12.760 4.935 -8.678 215 3HG2 VAL 27 3HG2 VAL 27 11.082 4.415 -8.496 216 H GLY 28 H GLY 28 15.423 0.587 -9.714 217 1HA GLY 28 1HA GLY 28 15.444 0.092 -12.571 218 2HA GLY 28 2HA GLY 28 16.317 -0.789 -11.311 219 H ALA 29 H ALA 29 15.622 -2.553 -12.905 220 HA ALA 29 HA ALA 29 12.942 -3.460 -13.073 221 1HB ALA 29 1HB ALA 29 14.706 -4.168 -14.619 222 2HB ALA 29 2HB ALA 29 15.561 -4.999 -13.301 223 3HB ALA 29 3HB ALA 29 13.965 -5.576 -13.832 224 H GLY 30 H GLY 30 11.683 -4.551 -11.667 225 1HA GLY 30 1HA GLY 30 12.511 -4.846 -8.914 226 2HA GLY 30 2HA GLY 30 10.924 -5.164 -9.622 227 H THR 31 H THR 31 14.231 -6.508 -9.488 228 HA THR 31 HA THR 31 15.082 -8.578 -9.371 229 HB THR 31 HB THR 31 12.427 -9.433 -8.168 230 HG1 THR 31 HG1 THR 31 14.737 -8.266 -7.019 231 1HG2 THR 31 1HG2 THR 31 15.280 -10.474 -7.833 232 2HG2 THR 31 2HG2 THR 31 13.848 -11.041 -6.951 233 3HG2 THR 31 3HG2 THR 31 13.978 -11.321 -8.694 234 HA PRO 32 HA PRO 32 12.849 -9.685 -13.302 235 1HB PRO 32 1HB PRO 32 14.950 -9.552 -15.048 236 2HB PRO 32 2HB PRO 32 14.029 -8.123 -14.501 237 1HG PRO 32 1HG PRO 32 16.667 -9.136 -13.421 238 2HG PRO 32 2HG PRO 32 16.237 -7.467 -13.884 239 1HD PRO 32 1HD PRO 32 16.145 -8.328 -11.303 240 2HD PRO 32 2HD PRO 32 14.940 -7.166 -11.931 241 H1 NAG 33 H1 NAG 33 -7.939 1.908 0.187 242 H2 NAG 33 H2 NAG 33 -9.831 3.933 -1.077 243 H3 NAG 33 H3 NAG 33 -9.026 1.171 -2.081 244 H4 NAG 33 H4 NAG 33 -8.431 3.963 -3.133 245 H5 NAG 33 H5 NAG 33 -6.629 1.873 -1.831 246 1H6 NAG 33 1H6 NAG 33 -5.386 3.055 -3.563 247 2H6 NAG 33 2H6 NAG 33 -4.874 3.606 -1.958 248 1H8 NAG 33 1H8 NAG 33 -12.025 1.175 1.922 249 2H8 NAG 33 2H8 NAG 33 -12.750 0.629 0.392 250 3H8 NAG 33 3H8 NAG 33 -11.776 -0.494 1.366 251 HN2 NAG 33 HN2 NAG 33 -11.447 2.815 0.024 252 HO3 NAG 33 HO3 NAG 33 -10.287 1.903 -3.903 253 HO6 NAG 33 HO6 NAG 33 -5.223 5.340 -3.420 254 H1 NAG 34 H1 NAG 34 -7.374 3.938 -5.267 255 H2 NAG 34 H2 NAG 34 -8.097 1.291 -6.630 256 H3 NAG 34 H3 NAG 34 -7.053 3.885 -7.847 257 H4 NAG 34 H4 NAG 34 -9.780 2.555 -8.043 258 H5 NAG 34 H5 NAG 34 -8.912 5.093 -6.576 259 1H6 NAG 34 1H6 NAG 34 -11.644 3.759 -6.828 260 2H6 NAG 34 2H6 NAG 34 -11.169 5.321 -7.541 261 1H8 NAG 34 1H8 NAG 34 -2.892 2.694 -6.076 262 2H8 NAG 34 2H8 NAG 34 -3.666 1.314 -5.270 263 3H8 NAG 34 3H8 NAG 34 -3.471 1.317 -7.038 264 HN2 NAG 34 HN2 NAG 34 -5.911 0.788 -6.407 265 HO3 NAG 34 HO3 NAG 34 -6.421 1.928 -8.921 266 HO6 NAG 34 HO6 NAG 34 -12.268 5.555 -5.546 267 H1 MAN 35 H1 MAN 35 -11.202 3.692 -9.633 268 H2 MAN 35 H2 MAN 35 -10.672 5.912 -10.692 269 H3 MAN 35 H3 MAN 35 -12.364 4.516 -11.657 270 H4 MAN 35 H4 MAN 35 -10.316 3.193 -13.426 271 H5 MAN 35 H5 MAN 35 -11.501 1.709 -11.055 272 1H6 MAN 35 1H6 MAN 35 -9.585 0.201 -11.568 273 2H6 MAN 35 2H6 MAN 35 -9.000 1.384 -12.759 274 HO2 MAN 35 HO2 MAN 35 -8.805 4.325 -12.189 275 HO4 MAN 35 HO4 MAN 35 -12.144 1.763 -13.678 276 H1 MAN 36 H1 MAN 36 -9.087 -0.856 -13.719 277 H2 MAN 36 H2 MAN 36 -8.911 1.317 -14.964 278 H3 MAN 36 H3 MAN 36 -11.324 1.585 -15.327 279 H4 MAN 36 H4 MAN 36 -11.019 -0.681 -17.320 280 H5 MAN 36 H5 MAN 36 -12.590 -0.477 -14.696 281 1H6 MAN 36 1H6 MAN 36 -13.673 -1.917 -16.350 282 2H6 MAN 36 2H6 MAN 36 -12.986 -2.882 -15.021 283 HO2 MAN 36 HO2 MAN 36 -9.206 -1.027 -16.587 284 HO4 MAN 36 HO4 MAN 36 -13.263 0.919 -16.531 285 H1 MAN 37 H1 MAN 37 -13.214 6.273 -12.761 286 H2 MAN 37 H2 MAN 37 -12.925 6.262 -15.246 287 H3 MAN 37 H3 MAN 37 -10.540 6.689 -15.341 288 H4 MAN 37 H4 MAN 37 -11.204 9.492 -14.337 289 H5 MAN 37 H5 MAN 37 -9.698 7.228 -12.955 290 1H6 MAN 37 1H6 MAN 37 -8.882 9.474 -12.320 291 2H6 MAN 37 2H6 MAN 37 -9.713 8.648 -10.985 292 HO3 MAN 37 HO3 MAN 37 -11.863 7.406 -17.103 293 HO4 MAN 37 HO4 MAN 37 -8.730 8.166 -14.926 294 HO6 MAN 37 HO6 MAN 37 -10.369 10.830 -11.207 295 H1 MAN 38 H1 MAN 38 -13.259 -4.569 -16.564 296 H2 MAN 38 H2 MAN 38 -10.967 -5.386 -17.197 297 H3 MAN 38 H3 MAN 38 -10.333 -3.661 -18.772 298 H4 MAN 38 H4 MAN 38 -12.551 -4.721 -20.573 299 H5 MAN 38 H5 MAN 38 -12.342 -2.081 -19.047 300 1H6 MAN 38 1H6 MAN 38 -14.575 -3.199 -20.792 301 2H6 MAN 38 2H6 MAN 38 -13.495 -1.848 -21.219 302 HO2 MAN 38 HO2 MAN 38 -12.890 -6.619 -17.606 303 HO3 MAN 38 HO3 MAN 38 -10.711 -6.176 -20.094 304 HO4 MAN 38 HO4 MAN 38 -10.660 -3.863 -21.614 305 HO6 MAN 38 HO6 MAN 38 -15.483 -1.140 -20.330 306 H1 MAN 39 H1 MAN 39 -11.762 3.342 -16.580 307 H2 MAN 39 H2 MAN 39 -11.086 3.604 -18.988 308 H3 MAN 39 H3 MAN 39 -8.695 3.238 -18.784 309 H4 MAN 39 H4 MAN 39 -8.626 5.829 -17.180 310 H5 MAN 39 H5 MAN 39 -8.151 2.936 -16.323 311 1H6 MAN 39 1H6 MAN 39 -6.713 4.504 -15.084 312 2H6 MAN 39 2H6 MAN 39 -7.992 3.834 -14.051 313 HO2 MAN 39 HO2 MAN 39 -12.052 5.302 -17.723 314 HO3 MAN 39 HO3 MAN 39 -9.279 5.958 -19.479 315 HO4 MAN 39 HO4 MAN 39 -6.602 3.923 -17.886 316 HO6 MAN 39 HO6 MAN 39 -7.766 6.097 -13.797 317 H1 MAN 40 H1 MAN 40 -15.066 7.001 -14.043 318 H2 MAN 40 H2 MAN 40 -15.790 8.783 -15.632 319 H3 MAN 40 H3 MAN 40 -14.419 10.622 -14.842 320 H4 MAN 40 H4 MAN 40 -16.099 10.555 -12.300 321 H5 MAN 40 H5 MAN 40 -13.164 9.831 -12.730 322 1H6 MAN 40 1H6 MAN 40 -14.927 9.628 -10.247 323 2H6 MAN 40 2H6 MAN 40 -13.662 10.853 -10.510 324 HO2 MAN 40 HO2 MAN 40 -16.968 8.830 -13.019 325 HO3 MAN 40 HO3 MAN 40 -16.496 11.105 -15.760 326 HO4 MAN 40 HO4 MAN 40 -15.317 12.625 -13.004 327 HO6 MAN 40 HO6 MAN 40 -12.157 9.154 -10.668 328 1HN NH2 41 1HN NH2 41 15.815 -12.535 -12.628 329 2HN NH2 41 2HN NH2 41 16.131 -10.852 -12.271 Start of MODEL 5 1 1H CYS 1 1H CYS 1 -4.226 8.854 -1.994 2 2H CYS 1 2H CYS 1 -3.446 9.774 -0.869 3 3H CYS 1 3H CYS 1 -2.684 8.476 -1.545 4 HA CYS 1 HA CYS 1 -4.212 6.975 -0.577 5 1HB CYS 1 1HB CYS 1 -2.133 7.537 0.614 6 2HB CYS 1 2HB CYS 1 -2.959 8.865 1.439 7 H SER 2 H SER 2 -6.002 6.560 0.761 8 HA SER 2 HA SER 2 -7.619 8.811 1.804 9 1HB SER 2 1HB SER 2 -8.716 6.626 -0.025 10 2HB SER 2 2HB SER 2 -9.671 7.843 0.843 11 HG SER 2 HG SER 2 -8.494 9.442 -0.324 12 H ASN 3 H ASN 3 -7.264 5.260 1.449 13 HA ASN 3 HA ASN 3 -8.948 4.553 3.604 14 1HB ASN 3 1HB ASN 3 -6.647 3.005 2.350 15 2HB ASN 3 2HB ASN 3 -7.956 2.316 3.325 16 1HD2 ASN 3 1HD2 ASN 3 -7.295 1.450 0.770 17 H LEU 4 H LEU 4 -5.422 5.003 3.445 18 HA LEU 4 HA LEU 4 -3.737 4.872 4.926 19 1HB LEU 4 1HB LEU 4 -5.850 5.486 7.036 20 2HB LEU 4 2HB LEU 4 -4.113 5.504 7.306 21 HG LEU 4 HG LEU 4 -5.379 7.270 5.177 22 1HD1 LEU 4 1HD1 LEU 4 -4.947 7.913 8.121 23 2HD1 LEU 4 2HD1 LEU 4 -5.405 9.076 6.858 24 3HD1 LEU 4 3HD1 LEU 4 -6.514 7.763 7.294 25 1HD2 LEU 4 1HD2 LEU 4 -2.875 6.955 5.154 26 2HD2 LEU 4 2HD2 LEU 4 -3.356 8.616 5.532 27 3HD2 LEU 4 3HD2 LEU 4 -2.819 7.529 6.828 28 H SER 5 H SER 5 -4.491 2.604 3.944 29 HA SER 5 HA SER 5 -3.894 0.640 6.004 30 1HB SER 5 1HB SER 5 -6.335 0.786 6.279 31 2HB SER 5 2HB SER 5 -6.576 0.555 4.538 32 HG SER 5 HG SER 5 -6.789 -1.383 5.730 33 H THR 6 H THR 6 -5.395 0.763 2.714 34 HA THR 6 HA THR 6 -3.643 -1.165 1.521 35 HB THR 6 HB THR 6 -4.447 -0.196 -0.609 36 HG1 THR 6 HG1 THR 6 -4.559 1.966 0.046 37 1HG2 THR 6 1HG2 THR 6 -5.853 -1.859 0.610 38 2HG2 THR 6 2HG2 THR 6 -6.730 -0.523 1.390 39 3HG2 THR 6 3HG2 THR 6 -6.803 -0.735 -0.368 40 H CYS 7 H CYS 7 -3.424 2.303 2.161 41 HA CYS 7 HA CYS 7 -1.312 2.957 0.384 42 1HB CYS 7 1HB CYS 7 -1.906 4.299 3.039 43 2HB CYS 7 2HB CYS 7 -1.156 5.002 1.603 44 H VAL 8 H VAL 8 -1.300 2.249 3.925 45 HA VAL 8 HA VAL 8 1.533 2.429 4.141 46 HB VAL 8 HB VAL 8 -0.024 2.948 5.949 47 1HG1 VAL 8 1HG1 VAL 8 -1.647 1.140 5.734 48 2HG1 VAL 8 2HG1 VAL 8 -0.438 -0.049 6.281 49 3HG1 VAL 8 3HG1 VAL 8 -0.992 1.233 7.370 50 1HG2 VAL 8 1HG2 VAL 8 2.373 2.459 6.388 51 2HG2 VAL 8 2HG2 VAL 8 1.330 2.027 7.754 52 3HG2 VAL 8 3HG2 VAL 8 1.959 0.757 6.689 53 H LEU 9 H LEU 9 -0.692 -0.373 3.840 54 HA LEU 9 HA LEU 9 1.276 -2.425 4.065 55 1HB LEU 9 1HB LEU 9 -1.374 -2.282 2.585 56 2HB LEU 9 2HB LEU 9 -0.420 -3.760 2.719 57 HG LEU 9 HG LEU 9 -1.427 -2.230 5.158 58 1HD1 LEU 9 1HD1 LEU 9 -3.329 -3.016 3.764 59 2HD1 LEU 9 2HD1 LEU 9 -2.640 -4.652 3.758 60 3HD1 LEU 9 3HD1 LEU 9 -3.206 -3.927 5.278 61 1HD2 LEU 9 1HD2 LEU 9 -0.331 -5.055 4.798 62 2HD2 LEU 9 2HD2 LEU 9 0.459 -3.723 5.669 63 3HD2 LEU 9 3HD2 LEU 9 -1.041 -4.411 6.292 64 H GLY 10 H GLY 10 0.033 -0.590 1.242 65 1HA GLY 10 1HA GLY 10 1.522 -1.861 -0.792 66 2HA GLY 10 2HA GLY 10 0.910 -0.198 -0.813 67 H LYS 11 H LYS 11 2.295 0.993 1.269 68 HA LYS 11 HA LYS 11 4.737 1.635 0.019 69 1HB LYS 11 1HB LYS 11 3.468 2.268 2.684 70 2HB LYS 11 2HB LYS 11 5.133 2.760 2.404 71 1HG LYS 11 1HG LYS 11 3.133 3.449 0.259 72 2HG LYS 11 2HG LYS 11 3.048 4.323 1.791 73 1HD LYS 11 1HD LYS 11 4.433 5.526 0.180 74 2HD LYS 11 2HD LYS 11 5.346 5.059 1.622 75 1HE LYS 11 1HE LYS 11 6.390 3.191 0.375 76 2HE LYS 11 2HE LYS 11 5.438 3.618 -1.068 77 1HZ LYS 11 1HZ LYS 11 7.405 5.323 0.276 78 2HZ LYS 11 2HZ LYS 11 7.655 4.478 -1.118 79 3HZ LYS 11 3HZ LYS 11 6.562 5.713 -1.086 80 H LEU 12 H LEU 12 4.241 -0.153 3.150 81 HA LEU 12 HA LEU 12 7.003 -0.632 3.479 82 1HB LEU 12 1HB LEU 12 6.455 -2.110 5.254 83 2HB LEU 12 2HB LEU 12 5.415 -0.692 5.276 84 HG LEU 12 HG LEU 12 3.723 -2.297 3.979 85 1HD1 LEU 12 1HD1 LEU 12 5.276 -4.284 3.871 86 2HD1 LEU 12 2HD1 LEU 12 5.376 -4.264 5.638 87 3HD1 LEU 12 3HD1 LEU 12 3.834 -4.611 4.833 88 1HD2 LEU 12 1HD2 LEU 12 4.277 -2.449 6.970 89 2HD2 LEU 12 2HD2 LEU 12 3.306 -1.211 6.150 90 3HD2 LEU 12 3HD2 LEU 12 2.751 -2.891 6.177 91 H SER 13 H SER 13 4.538 -2.519 1.720 92 HA SER 13 HA SER 13 6.123 -4.821 1.201 93 1HB SER 13 1HB SER 13 3.701 -4.772 0.903 94 2HB SER 13 2HB SER 13 3.857 -3.586 -0.412 95 HG SER 13 HG SER 13 4.971 -6.197 -0.365 96 H GLN 14 H GLN 14 5.695 -1.734 -0.590 97 HA GLN 14 HA GLN 14 7.322 -2.422 -2.821 98 1HB GLN 14 1HB GLN 14 5.593 -0.630 -2.740 99 2HB GLN 14 2HB GLN 14 6.664 0.331 -1.698 100 1HG GLN 14 1HG GLN 14 8.375 0.318 -3.507 101 2HG GLN 14 2HG GLN 14 7.287 -0.661 -4.511 102 1HE2 GLN 14 2HE2 GLN 14 7.810 1.256 -5.982 103 2HE2 GLN 14 1HE2 GLN 14 6.733 2.634 -5.889 104 H GLU 15 H GLU 15 8.038 -0.860 0.322 105 HA GLU 15 HA GLU 15 10.718 -0.082 -0.358 106 1HB GLU 15 1HB GLU 15 9.186 -0.291 2.248 107 2HB GLU 15 2HB GLU 15 10.860 0.284 2.154 108 1HG GLU 15 1HG GLU 15 10.264 2.109 0.693 109 2HG GLU 15 2HG GLU 15 8.609 1.528 0.513 110 H LEU 16 H LEU 16 9.382 -2.880 1.538 111 HA LEU 16 HA LEU 16 11.985 -3.957 2.054 112 1HB LEU 16 1HB LEU 16 10.953 -5.860 2.952 113 2HB LEU 16 2HB LEU 16 10.066 -4.421 3.436 114 HG LEU 16 HG LEU 16 8.482 -5.055 1.413 115 1HD1 LEU 16 1HD1 LEU 16 9.688 -7.771 2.132 116 2HD1 LEU 16 2HD1 LEU 16 8.234 -7.508 1.150 117 3HD1 LEU 16 3HD1 LEU 16 9.808 -6.999 0.543 118 1HD2 LEU 16 1HD2 LEU 16 7.837 -5.000 3.810 119 2HD2 LEU 16 2HD2 LEU 16 7.110 -6.385 2.982 120 3HD2 LEU 16 3HD2 LEU 16 8.525 -6.619 4.028 121 H HIS 17 H HIS 17 9.726 -4.269 -0.670 122 HA HIS 17 HA HIS 17 11.102 -6.375 -2.041 123 1HB HIS 17 1HB HIS 17 8.892 -5.812 -2.734 124 2HB HIS 17 2HB HIS 17 9.309 -4.112 -2.966 125 HD1 HIS 17 HD1 HIS 17 10.292 -3.379 -5.177 126 HD2 HIS 17 HD2 HIS 17 10.052 -7.548 -4.807 127 HE1 HIS 17 HE1 HIS 17 10.869 -4.374 -7.443 128 H LYS 18 H LYS 18 11.348 -2.775 -2.224 129 HA LYS 18 HA LYS 18 13.225 -2.572 -4.244 130 1HB LYS 18 1HB LYS 18 12.017 -0.656 -3.300 131 2HB LYS 18 2HB LYS 18 12.925 -0.813 -1.790 132 1HG LYS 18 1HG LYS 18 15.058 -0.380 -3.058 133 2HG LYS 18 2HG LYS 18 14.111 -0.216 -4.537 134 1HD LYS 18 1HD LYS 18 14.771 1.947 -3.579 135 2HD LYS 18 2HD LYS 18 13.020 1.774 -3.688 136 1HE LYS 18 1HE LYS 18 13.798 2.848 -1.571 137 2HE LYS 18 2HE LYS 18 12.838 1.394 -1.286 138 1HZ LYS 18 1HZ LYS 18 15.772 1.552 -1.242 139 2HZ LYS 18 2HZ LYS 18 14.788 1.484 0.080 140 3HZ LYS 18 3HZ LYS 18 14.879 0.197 -0.946 141 H LEU 19 H LEU 19 13.981 -2.570 -0.684 142 HA LEU 19 HA LEU 19 16.774 -2.551 -1.131 143 1HB LEU 19 1HB LEU 19 17.020 -2.895 1.240 144 2HB LEU 19 2HB LEU 19 15.760 -1.727 0.864 145 HG LEU 19 HG LEU 19 14.153 -3.847 1.120 146 1HD1 LEU 19 1HD1 LEU 19 16.491 -4.546 2.958 147 2HD1 LEU 19 2HD1 LEU 19 14.899 -5.329 2.945 148 3HD1 LEU 19 3HD1 LEU 19 15.982 -5.512 1.563 149 1HD2 LEU 19 1HD2 LEU 19 15.388 -2.319 3.446 150 2HD2 LEU 19 2HD2 LEU 19 14.019 -1.786 2.446 151 3HD2 LEU 19 3HD2 LEU 19 13.849 -3.202 3.498 152 H GLN 20 H GLN 20 14.529 -5.281 -1.045 153 HA GLN 20 HA GLN 20 16.590 -7.259 -0.608 154 1HB GLN 20 1HB GLN 20 14.263 -7.512 0.097 155 2HB GLN 20 2HB GLN 20 13.723 -7.601 -1.582 156 1HG GLN 20 1HG GLN 20 15.769 -9.496 -0.318 157 2HG GLN 20 2HG GLN 20 14.030 -9.796 -0.300 158 1HE2 GLN 20 2HE2 GLN 20 12.888 -9.810 -2.464 159 2HE2 GLN 20 1HE2 GLN 20 13.739 -10.558 -3.798 160 H THR 21 H THR 21 14.492 -6.587 -3.490 161 HA THR 21 HA THR 21 16.089 -8.212 -5.223 162 HB THR 21 HB THR 21 14.675 -7.283 -7.015 163 HG1 THR 21 HG1 THR 21 13.016 -5.833 -6.384 164 1HG2 THR 21 1HG2 THR 21 13.875 -9.173 -5.590 165 2HG2 THR 21 2HG2 THR 21 13.030 -7.996 -4.551 166 3HG2 THR 21 3HG2 THR 21 12.565 -8.185 -6.253 167 H TYR 22 H TYR 22 16.149 -4.774 -4.420 168 HA TYR 22 HA TYR 22 17.480 -3.071 -4.941 169 1HB TYR 22 1HB TYR 22 19.215 -4.619 -4.179 170 2HB TYR 22 2HB TYR 22 19.500 -5.140 -5.835 171 HD1 TYR 22 HD1 TYR 22 19.385 -2.054 -3.682 172 HD2 TYR 22 HD2 TYR 22 21.108 -3.963 -7.146 173 HE1 TYR 22 HE1 TYR 22 20.881 -0.108 -4.014 174 HE2 TYR 22 HE2 TYR 22 22.601 -2.018 -7.473 175 HH TYR 22 HH TYR 22 22.538 0.835 -5.302 176 HA PRO 23 HA PRO 23 16.427 -3.012 -9.450 177 1HB PRO 23 1HB PRO 23 14.210 -1.476 -9.426 178 2HB PRO 23 2HB PRO 23 14.136 -3.169 -8.868 179 1HG PRO 23 1HG PRO 23 14.432 -0.682 -7.158 180 2HG PRO 23 2HG PRO 23 13.249 -2.013 -6.969 181 1HD PRO 23 1HD PRO 23 15.650 -1.888 -5.613 182 2HD PRO 23 2HD PRO 23 14.847 -3.430 -6.045 183 H ARG 24 H ARG 24 15.873 -0.677 -10.616 184 HA ARG 24 HA ARG 24 18.043 1.132 -10.029 185 1HB ARG 24 1HB ARG 24 15.574 1.416 -11.789 186 2HB ARG 24 2HB ARG 24 16.919 2.569 -11.723 187 1HG ARG 24 1HG ARG 24 18.495 0.781 -12.417 188 2HG ARG 24 2HG ARG 24 17.147 -0.365 -12.550 189 1HD ARG 24 1HD ARG 24 17.425 2.227 -14.129 190 2HD ARG 24 2HD ARG 24 17.806 0.603 -14.736 191 HE ARG 24 HE ARG 24 15.169 0.506 -13.779 192 1HH1 ARG 24 1HH2 ARG 24 16.960 2.152 -16.376 193 2HH1 ARG 24 2HH2 ARG 24 15.564 2.258 -17.423 194 1HH2 ARG 24 1HH1 ARG 24 13.367 0.665 -15.166 195 2HH2 ARG 24 2HH1 ARG 24 13.527 1.415 -16.738 196 H THR 25 H THR 25 14.467 1.536 -9.863 197 HA THR 25 HA THR 25 14.643 2.881 -7.269 198 HB THR 25 HB THR 25 13.446 4.267 -9.718 199 HG1 THR 25 HG1 THR 25 15.688 4.881 -8.099 200 1HG2 THR 25 1HG2 THR 25 13.587 5.122 -6.789 201 2HG2 THR 25 2HG2 THR 25 13.087 6.165 -8.136 202 3HG2 THR 25 3HG2 THR 25 12.109 4.755 -7.709 203 H ASP 26 H ASP 26 12.800 2.517 -6.089 204 HA ASP 26 HA ASP 26 10.280 1.749 -7.319 205 1HB ASP 26 1HB ASP 26 11.460 -0.399 -7.431 206 2HB ASP 26 2HB ASP 26 11.898 -0.282 -5.723 207 H VAL 27 H VAL 27 9.998 3.817 -6.217 208 HA VAL 27 HA VAL 27 9.289 3.480 -3.344 209 HB VAL 27 HB VAL 27 10.678 5.908 -4.566 210 1HG1 VAL 27 1HG1 VAL 27 9.100 6.473 -2.719 211 2HG1 VAL 27 2HG1 VAL 27 9.902 5.277 -1.682 212 3HG1 VAL 27 3HG1 VAL 27 10.780 6.717 -2.241 213 1HG2 VAL 27 1HG2 VAL 27 11.743 3.785 -2.659 214 2HG2 VAL 27 2HG2 VAL 27 12.329 4.118 -4.307 215 3HG2 VAL 27 3HG2 VAL 27 12.562 5.316 -3.032 216 H GLY 28 H GLY 28 7.288 4.215 -2.896 217 1HA GLY 28 1HA GLY 28 5.468 5.203 -4.887 218 2HA GLY 28 2HA GLY 28 5.219 5.146 -3.134 219 H ALA 29 H ALA 29 5.927 7.141 -5.800 220 HA ALA 29 HA ALA 29 6.330 9.303 -6.157 221 1HB ALA 29 1HB ALA 29 4.637 9.728 -4.363 222 2HB ALA 29 2HB ALA 29 5.962 9.865 -3.187 223 3HB ALA 29 3HB ALA 29 5.850 11.005 -4.534 224 H GLY 30 H GLY 30 7.894 11.222 -5.265 225 1HA GLY 30 1HA GLY 30 10.560 10.212 -5.458 226 2HA GLY 30 2HA GLY 30 10.077 11.869 -5.051 227 H THR 31 H THR 31 9.071 12.091 -2.778 228 HA THR 31 HA THR 31 10.820 11.025 -0.744 229 HB THR 31 HB THR 31 8.222 12.592 -0.548 230 HG1 THR 31 HG1 THR 31 9.908 13.668 -1.628 231 1HG2 THR 31 1HG2 THR 31 10.409 12.068 1.518 232 2HG2 THR 31 2HG2 THR 31 9.051 13.194 1.712 233 3HG2 THR 31 3HG2 THR 31 8.741 11.456 1.589 234 HA PRO 32 HA PRO 32 8.523 7.153 -0.359 235 1HB PRO 32 1HB PRO 32 9.451 7.391 2.519 236 2HB PRO 32 2HB PRO 32 9.416 5.943 1.472 237 1HG PRO 32 1HG PRO 32 11.727 7.311 1.822 238 2HG PRO 32 2HG PRO 32 11.260 6.764 0.185 239 1HD PRO 32 1HD PRO 32 10.976 9.529 1.379 240 2HD PRO 32 2HD PRO 32 11.527 9.028 -0.251 241 H1 NAG 33 H1 NAG 33 -9.632 2.308 -0.899 242 H2 NAG 33 H2 NAG 33 -6.978 1.017 -1.705 243 H3 NAG 33 H3 NAG 33 -9.289 2.071 -3.368 244 H4 NAG 33 H4 NAG 33 -8.201 -0.732 -2.900 245 H5 NAG 33 H5 NAG 33 -10.811 0.574 -1.992 246 1H6 NAG 33 1H6 NAG 33 -11.177 -1.786 -2.465 247 2H6 NAG 33 2H6 NAG 33 -11.146 -1.518 -0.712 248 1H8 NAG 33 1H8 NAG 33 -7.530 6.368 -2.273 249 2H8 NAG 33 2H8 NAG 33 -6.343 5.556 -1.226 250 3H8 NAG 33 3H8 NAG 33 -6.230 5.395 -2.993 251 HN2 NAG 33 HN2 NAG 33 -6.150 3.091 -1.881 252 HO3 NAG 33 HO3 NAG 33 -7.193 2.340 -4.329 253 HO6 NAG 33 HO6 NAG 33 -9.901 -3.339 -1.367 254 H1 NAG 34 H1 NAG 34 -9.103 -2.337 -4.354 255 H2 NAG 34 H2 NAG 34 -10.421 -0.922 -6.733 256 H3 NAG 34 H3 NAG 34 -9.532 -3.823 -6.432 257 H4 NAG 34 H4 NAG 34 -8.461 -1.536 -8.139 258 H5 NAG 34 H5 NAG 34 -7.327 -3.007 -5.716 259 1H6 NAG 34 1H6 NAG 34 -5.514 -1.271 -5.865 260 2H6 NAG 34 2H6 NAG 34 -6.090 -0.863 -7.495 261 1H8 NAG 34 1H8 NAG 34 -13.862 -3.651 -5.219 262 2H8 NAG 34 2H8 NAG 34 -13.302 -4.358 -3.688 263 3H8 NAG 34 3H8 NAG 34 -13.591 -2.608 -3.803 264 HN2 NAG 34 HN2 NAG 34 -12.359 -1.649 -5.841 265 HO3 NAG 34 HO3 NAG 34 -10.181 -3.866 -8.661 266 HO6 NAG 34 HO6 NAG 34 -5.204 -3.417 -6.591 267 H1 MAN 35 H1 MAN 35 -6.900 -4.192 -10.080 268 H2 MAN 35 H2 MAN 35 -9.319 -3.975 -10.523 269 H3 MAN 35 H3 MAN 35 -7.680 -3.929 -12.314 270 H4 MAN 35 H4 MAN 35 -7.663 -0.903 -11.959 271 H5 MAN 35 H5 MAN 35 -5.456 -2.942 -11.375 272 1H6 MAN 35 1H6 MAN 35 -4.342 -0.949 -10.324 273 2H6 MAN 35 2H6 MAN 35 -5.625 0.074 -11.022 274 HO2 MAN 35 HO2 MAN 35 -8.772 -1.165 -10.293 275 HO4 MAN 35 HO4 MAN 35 -6.169 -2.657 -13.661 276 H1 MAN 36 H1 MAN 36 -3.143 0.634 -11.538 277 H2 MAN 36 H2 MAN 36 -5.200 1.683 -12.541 278 H3 MAN 36 H3 MAN 36 -5.430 0.157 -14.427 279 H4 MAN 36 H4 MAN 36 -2.943 1.507 -15.528 280 H5 MAN 36 H5 MAN 36 -3.393 -1.367 -14.568 281 1H6 MAN 36 1H6 MAN 36 -1.808 -1.270 -16.395 282 2H6 MAN 36 2H6 MAN 36 -0.940 -1.570 -14.871 283 HO2 MAN 36 HO2 MAN 36 -3.213 2.867 -12.346 284 HO4 MAN 36 HO4 MAN 36 -3.244 -0.024 -17.210 285 H1 MAN 37 H1 MAN 37 -9.665 -4.728 -13.285 286 H2 MAN 37 H2 MAN 37 -7.594 -3.910 -14.525 287 H3 MAN 37 H3 MAN 37 -8.460 -1.767 -15.270 288 H4 MAN 37 H4 MAN 37 -10.377 -3.381 -17.001 289 H5 MAN 37 H5 MAN 37 -10.880 -1.558 -14.594 290 1H6 MAN 37 1H6 MAN 37 -13.211 -2.464 -14.765 291 2H6 MAN 37 2H6 MAN 37 -12.790 -3.171 -16.342 292 HO3 MAN 37 HO3 MAN 37 -7.849 -1.957 -17.487 293 HO4 MAN 37 HO4 MAN 37 -9.586 -1.395 -17.912 294 HO6 MAN 37 HO6 MAN 37 -12.656 -0.418 -15.634 295 H1 MAN 38 H1 MAN 38 0.846 -0.882 -16.193 296 H2 MAN 38 H2 MAN 38 1.685 1.309 -15.287 297 H3 MAN 38 H3 MAN 38 0.016 2.804 -16.199 298 H4 MAN 38 H4 MAN 38 1.123 2.112 -18.954 299 H5 MAN 38 H5 MAN 38 -1.555 1.402 -17.666 300 1H6 MAN 38 1H6 MAN 38 -0.411 0.650 -20.385 301 2H6 MAN 38 2H6 MAN 38 -1.733 1.809 -20.096 302 HO2 MAN 38 HO2 MAN 38 2.336 0.712 -18.014 303 HO3 MAN 38 HO3 MAN 38 2.569 3.251 -17.423 304 HO4 MAN 38 HO4 MAN 38 -1.079 3.730 -18.082 305 HO6 MAN 38 HO6 MAN 38 -2.498 -0.290 -20.594 306 H1 MAN 39 H1 MAN 39 -7.224 1.901 -14.063 307 H2 MAN 39 H2 MAN 39 -6.992 -0.027 -15.717 308 H3 MAN 39 H3 MAN 39 -6.182 1.236 -17.629 309 H4 MAN 39 H4 MAN 39 -8.933 2.543 -17.686 310 H5 MAN 39 H5 MAN 39 -6.198 3.740 -17.024 311 1H6 MAN 39 1H6 MAN 39 -8.990 4.969 -16.998 312 2H6 MAN 39 2H6 MAN 39 -7.693 5.343 -18.161 313 HO2 MAN 39 HO2 MAN 39 -9.007 0.549 -14.767 314 HO3 MAN 39 HO3 MAN 39 -8.811 0.193 -18.087 315 HO4 MAN 39 HO4 MAN 39 -7.953 3.724 -19.401 316 HO6 MAN 39 HO6 MAN 39 -7.790 6.842 -16.434 317 H1 MAN 40 H1 MAN 40 -6.906 -5.314 -16.411 318 H2 MAN 40 H2 MAN 40 -8.552 -6.629 -17.782 319 H3 MAN 40 H3 MAN 40 -9.979 -7.466 -16.007 320 H4 MAN 40 H4 MAN 40 -7.574 -9.096 -15.089 321 H5 MAN 40 H5 MAN 40 -8.985 -6.730 -13.772 322 1H6 MAN 40 1H6 MAN 40 -8.126 -8.340 -12.114 323 2H6 MAN 40 2H6 MAN 40 -7.196 -6.826 -12.109 324 HO2 MAN 40 HO2 MAN 40 -7.136 -8.464 -17.881 325 HO3 MAN 40 HO3 MAN 40 -8.497 -9.591 -17.233 326 HO4 MAN 40 HO4 MAN 40 -9.668 -10.053 -14.787 327 HO6 MAN 40 HO6 MAN 40 -5.857 -8.689 -12.071 328 1HN NH2 41 1HN NH2 41 8.197 9.334 2.536 329 2HN NH2 41 2HN NH2 41 6.452 9.222 2.627 Start of MODEL 6 1 1H CYS 1 1H CYS 1 -5.048 5.605 -0.930 2 2H CYS 1 2H CYS 1 -4.230 6.820 -1.686 3 3H CYS 1 3H CYS 1 -3.404 5.559 -1.023 4 HA CYS 1 HA CYS 1 -4.121 6.172 1.168 5 1HB CYS 1 1HB CYS 1 -2.512 8.035 -0.545 6 2HB CYS 1 2HB CYS 1 -2.992 8.590 1.055 7 H SER 2 H SER 2 -6.324 6.270 1.454 8 HA SER 2 HA SER 2 -7.380 8.963 1.802 9 1HB SER 2 1HB SER 2 -9.460 8.548 0.527 10 2HB SER 2 2HB SER 2 -8.045 8.512 -0.535 11 HG SER 2 HG SER 2 -8.083 6.195 -0.265 12 H ASN 3 H ASN 3 -6.472 7.069 3.548 13 HA ASN 3 HA ASN 3 -8.279 6.768 5.582 14 1HB ASN 3 1HB ASN 3 -8.807 4.324 5.525 15 2HB ASN 3 2HB ASN 3 -9.712 5.260 4.354 16 1HD2 ASN 3 1HD2 ASN 3 -9.525 4.751 2.193 17 H LEU 4 H LEU 4 -5.587 5.423 3.747 18 HA LEU 4 HA LEU 4 -3.516 4.809 4.267 19 1HB LEU 4 1HB LEU 4 -3.969 5.714 7.137 20 2HB LEU 4 2HB LEU 4 -2.441 5.469 6.300 21 HG LEU 4 HG LEU 4 -4.507 7.633 5.692 22 1HD1 LEU 4 1HD1 LEU 4 -3.214 7.968 7.767 23 2HD1 LEU 4 2HD1 LEU 4 -1.698 7.774 6.860 24 3HD1 LEU 4 3HD1 LEU 4 -2.770 9.151 6.523 25 1HD2 LEU 4 1HD2 LEU 4 -1.822 7.042 4.372 26 2HD2 LEU 4 2HD2 LEU 4 -3.423 7.008 3.593 27 3HD2 LEU 4 3HD2 LEU 4 -2.752 8.541 4.157 28 H SER 5 H SER 5 -4.585 2.738 3.775 29 HA SER 5 HA SER 5 -3.958 0.799 5.915 30 1HB SER 5 1HB SER 5 -6.598 0.744 4.384 31 2HB SER 5 2HB SER 5 -5.999 -0.484 5.512 32 HG SER 5 HG SER 5 -5.981 1.181 7.116 33 H THR 6 H THR 6 -5.464 0.648 2.630 34 HA THR 6 HA THR 6 -3.735 -1.456 1.768 35 HB THR 6 HB THR 6 -6.001 -0.994 0.856 36 HG1 THR 6 HG1 THR 6 -5.356 -1.495 -1.264 37 1HG2 THR 6 1HG2 THR 6 -5.841 1.486 0.574 38 2HG2 THR 6 2HG2 THR 6 -4.653 1.250 -0.727 39 3HG2 THR 6 3HG2 THR 6 -6.296 0.648 -0.927 40 H CYS 7 H CYS 7 -3.580 2.072 1.585 41 HA CYS 7 HA CYS 7 -1.429 2.319 -0.261 42 1HB CYS 7 1HB CYS 7 -3.098 4.056 0.438 43 2HB CYS 7 2HB CYS 7 -2.261 4.185 1.986 44 H VAL 8 H VAL 8 -1.596 2.121 3.318 45 HA VAL 8 HA VAL 8 1.182 2.515 3.833 46 HB VAL 8 HB VAL 8 -1.005 1.152 5.462 47 1HG1 VAL 8 1HG2 VAL 8 1.788 2.068 6.280 48 2HG1 VAL 8 2HG2 VAL 8 0.502 1.579 7.404 49 3HG1 VAL 8 3HG2 VAL 8 1.182 0.397 6.282 50 1HG2 VAL 8 1HG1 VAL 8 -1.424 3.555 4.972 51 2HG2 VAL 8 2HG1 VAL 8 -1.058 3.291 6.683 52 3HG2 VAL 8 3HG1 VAL 8 0.183 3.960 5.604 53 H LEU 9 H LEU 9 -0.823 -0.478 3.603 54 HA LEU 9 HA LEU 9 1.277 -2.356 3.875 55 1HB LEU 9 1HB LEU 9 -1.368 -2.455 2.384 56 2HB LEU 9 2HB LEU 9 -0.332 -3.868 2.604 57 HG LEU 9 HG LEU 9 -1.405 -2.248 4.958 58 1HD1 LEU 9 1HD1 LEU 9 -3.293 -3.141 3.644 59 2HD1 LEU 9 2HD1 LEU 9 -2.558 -4.759 3.673 60 3HD1 LEU 9 3HD1 LEU 9 -3.120 -4.005 5.181 61 1HD2 LEU 9 1HD2 LEU 9 -0.232 -5.057 4.742 62 2HD2 LEU 9 2HD2 LEU 9 0.541 -3.658 5.517 63 3HD2 LEU 9 3HD2 LEU 9 -0.933 -4.342 6.207 64 H GLY 10 H GLY 10 0.058 -0.619 1.001 65 1HA GLY 10 1HA GLY 10 1.578 -1.929 -0.994 66 2HA GLY 10 2HA GLY 10 0.948 -0.274 -1.053 67 H LYS 11 H LYS 11 2.302 0.970 1.027 68 HA LYS 11 HA LYS 11 4.813 1.533 -0.180 69 1HB LYS 11 1HB LYS 11 3.363 3.153 1.128 70 2HB LYS 11 2HB LYS 11 3.789 2.260 2.586 71 1HG LYS 11 1HG LYS 11 5.277 3.943 2.750 72 2HG LYS 11 2HG LYS 11 6.293 2.821 1.859 73 1HD LYS 11 1HD LYS 11 4.735 5.204 0.733 74 2HD LYS 11 2HD LYS 11 6.465 5.112 1.058 75 1HE LYS 11 1HE LYS 11 6.457 4.792 -1.208 76 2HE LYS 11 2HE LYS 11 6.467 3.117 -0.647 77 1HZ LYS 11 1HZ LYS 11 4.036 3.174 -0.973 78 2HZ LYS 11 2HZ LYS 11 4.159 4.705 -1.562 79 3HZ LYS 11 3HZ LYS 11 4.876 3.453 -2.364 80 H LEU 12 H LEU 12 3.933 -0.389 2.718 81 HA LEU 12 HA LEU 12 6.613 -0.964 3.539 82 1HB LEU 12 1HB LEU 12 3.991 -2.458 3.914 83 2HB LEU 12 2HB LEU 12 5.498 -2.910 4.719 84 HG LEU 12 HG LEU 12 4.218 -0.160 5.018 85 1HD1 LEU 12 1HD1 LEU 12 2.673 -1.892 5.844 86 2HD1 LEU 12 2HD1 LEU 12 3.975 -2.604 6.821 87 3HD1 LEU 12 3HD1 LEU 12 3.369 -0.974 7.190 88 1HD2 LEU 12 1HD2 LEU 12 6.359 -1.619 6.629 89 2HD2 LEU 12 2HD2 LEU 12 6.607 -0.182 5.613 90 3HD2 LEU 12 3HD2 LEU 12 5.622 -0.068 7.073 91 H SER 13 H SER 13 4.309 -2.716 1.435 92 HA SER 13 HA SER 13 5.933 -4.936 0.803 93 1HB SER 13 1HB SER 13 3.524 -4.827 0.363 94 2HB SER 13 2HB SER 13 3.786 -3.578 -0.872 95 HG SER 13 HG SER 13 3.638 -5.681 -1.751 96 H GLN 14 H GLN 14 5.730 -1.680 -0.678 97 HA GLN 14 HA GLN 14 7.513 -2.210 -2.852 98 1HB GLN 14 1HB GLN 14 5.833 -0.341 -2.687 99 2HB GLN 14 2HB GLN 14 6.906 0.453 -1.517 100 1HG GLN 14 1HG GLN 14 8.726 0.368 -3.296 101 2HG GLN 14 2HG GLN 14 7.513 -0.244 -4.425 102 1HE2 GLN 14 2HE2 GLN 14 9.060 2.225 -4.650 103 2HE2 GLN 14 1HE2 GLN 14 7.910 3.545 -4.660 104 H GLU 15 H GLU 15 7.960 -0.868 0.461 105 HA GLU 15 HA GLU 15 10.656 -0.115 0.139 106 1HB GLU 15 1HB GLU 15 9.174 0.764 1.887 107 2HB GLU 15 2HB GLU 15 9.117 -0.822 2.669 108 1HG GLU 15 1HG GLU 15 10.691 0.718 3.787 109 2HG GLU 15 2HG GLU 15 11.514 -0.713 3.166 110 H LEU 16 H LEU 16 9.276 -3.111 1.617 111 HA LEU 16 HA LEU 16 11.811 -4.275 2.142 112 1HB LEU 16 1HB LEU 16 10.676 -6.314 2.601 113 2HB LEU 16 2HB LEU 16 9.824 -4.934 3.282 114 HG LEU 16 HG LEU 16 8.356 -5.105 1.086 115 1HD1 LEU 16 1HD1 LEU 16 9.357 -7.976 1.400 116 2HD1 LEU 16 2HD1 LEU 16 8.003 -7.452 0.380 117 3HD1 LEU 16 3HD1 LEU 16 9.646 -6.953 -0.017 118 1HD2 LEU 16 1HD2 LEU 16 8.147 -7.042 3.427 119 2HD2 LEU 16 2HD2 LEU 16 7.519 -5.381 3.378 120 3HD2 LEU 16 3HD2 LEU 16 6.821 -6.622 2.325 121 H HIS 17 H HIS 17 9.897 -4.105 -0.838 122 HA HIS 17 HA HIS 17 11.431 -6.122 -2.222 123 1HB HIS 17 1HB HIS 17 9.194 -5.601 -2.956 124 2HB HIS 17 2HB HIS 17 9.634 -3.915 -3.264 125 HD1 HIS 17 HD1 HIS 17 10.959 -7.361 -4.366 126 HD2 HIS 17 HD2 HIS 17 10.327 -3.504 -5.881 127 HE1 HIS 17 HE1 HIS 17 11.685 -7.374 -6.802 128 H LYS 18 H LYS 18 11.622 -2.520 -1.972 129 HA LYS 18 HA LYS 18 13.620 -2.129 -3.927 130 1HB LYS 18 1HB LYS 18 12.864 -0.559 -1.442 131 2HB LYS 18 2HB LYS 18 14.194 -0.075 -2.503 132 1HG LYS 18 1HG LYS 18 12.606 -0.121 -4.453 133 2HG LYS 18 2HG LYS 18 11.273 -0.306 -3.314 134 1HD LYS 18 1HD LYS 18 13.298 1.978 -3.409 135 2HD LYS 18 2HD LYS 18 11.647 2.049 -4.031 136 1HE LYS 18 1HE LYS 18 12.376 1.649 -1.091 137 2HE LYS 18 2HE LYS 18 11.913 3.179 -1.841 138 1HZ LYS 18 1HZ LYS 18 9.812 2.252 -2.395 139 2HZ LYS 18 2HZ LYS 18 10.216 0.800 -1.727 140 3HZ LYS 18 3HZ LYS 18 10.077 2.136 -0.771 141 H LEU 19 H LEU 19 14.022 -2.630 -0.360 142 HA LEU 19 HA LEU 19 16.884 -2.622 -0.552 143 1HB LEU 19 1HB LEU 19 16.897 -3.268 1.764 144 2HB LEU 19 2HB LEU 19 15.759 -1.969 1.432 145 HG LEU 19 HG LEU 19 13.993 -3.967 1.303 146 1HD1 LEU 19 1HD1 LEU 19 15.658 -5.809 1.689 147 2HD1 LEU 19 2HD1 LEU 19 16.100 -5.054 3.229 148 3HD1 LEU 19 3HD1 LEU 19 14.467 -5.703 2.988 149 1HD2 LEU 19 1HD2 LEU 19 15.121 -2.802 3.879 150 2HD2 LEU 19 2HD2 LEU 19 13.878 -2.067 2.843 151 3HD2 LEU 19 3HD2 LEU 19 13.529 -3.570 3.713 152 H GLN 20 H GLN 20 14.478 -5.195 -0.936 153 HA GLN 20 HA GLN 20 16.260 -7.408 -0.629 154 1HB GLN 20 1HB GLN 20 13.882 -7.677 -0.432 155 2HB GLN 20 2HB GLN 20 13.618 -7.093 -2.086 156 1HG GLN 20 1HG GLN 20 14.796 -9.092 -2.973 157 2HG GLN 20 2HG GLN 20 15.101 -9.636 -1.313 158 1HE2 GLN 20 2HE2 GLN 20 12.372 -8.551 -3.436 159 2HE2 GLN 20 1HE2 GLN 20 11.224 -9.737 -2.853 160 H THR 21 H THR 21 15.072 -5.658 -3.563 161 HA THR 21 HA THR 21 16.764 -7.257 -5.298 162 HB THR 21 HB THR 21 14.461 -6.428 -5.865 163 HG1 THR 21 HG1 THR 21 15.956 -7.219 -7.381 164 1HG2 THR 21 1HG2 THR 21 14.833 -4.003 -5.151 165 2HG2 THR 21 2HG2 THR 21 15.871 -3.825 -6.582 166 3HG2 THR 21 3HG2 THR 21 14.157 -4.224 -6.774 167 H TYR 22 H TYR 22 17.007 -4.146 -3.693 168 HA TYR 22 HA TYR 22 18.444 -2.454 -3.697 169 1HB TYR 22 1HB TYR 22 20.844 -3.005 -3.602 170 2HB TYR 22 2HB TYR 22 19.779 -3.796 -2.462 171 HD1 TYR 22 HD1 TYR 22 22.063 -4.353 -5.322 172 HD2 TYR 22 HD2 TYR 22 19.454 -6.178 -2.419 173 HE1 TYR 22 HE1 TYR 22 22.936 -6.579 -5.939 174 HE2 TYR 22 HE2 TYR 22 20.324 -8.411 -3.043 175 HH TYR 22 HH TYR 22 21.759 -9.595 -4.398 176 HA PRO 23 HA PRO 23 18.783 -1.917 -8.248 177 1HB PRO 23 1HB PRO 23 17.188 0.226 -8.600 178 2HB PRO 23 2HB PRO 23 16.510 -1.374 -8.203 179 1HG PRO 23 1HG PRO 23 17.088 0.884 -6.263 180 2HG PRO 23 2HG PRO 23 15.563 -0.027 -6.458 181 1HD PRO 23 1HD PRO 23 17.466 -0.661 -4.586 182 2HD PRO 23 2HD PRO 23 16.449 -1.907 -5.367 183 H ARG 24 H ARG 24 21.007 -1.537 -7.097 184 HA ARG 24 HA ARG 24 21.792 1.261 -6.692 185 1HB ARG 24 1HB ARG 24 23.300 -1.374 -6.558 186 2HB ARG 24 2HB ARG 24 23.992 0.218 -6.171 187 1HG ARG 24 1HG ARG 24 22.271 0.548 -4.421 188 2HG ARG 24 2HG ARG 24 21.617 -1.064 -4.743 189 1HD ARG 24 1HD ARG 24 24.453 -0.462 -3.782 190 2HD ARG 24 2HD ARG 24 23.109 -0.986 -2.773 191 HE ARG 24 HE ARG 24 23.151 -3.129 -3.639 192 1HH1 ARG 24 1HH2 ARG 24 25.664 -1.168 -5.255 193 2HH1 ARG 24 2HH2 ARG 24 26.521 -2.576 -5.831 194 1HH2 ARG 24 1HH1 ARG 24 24.304 -4.915 -4.414 195 2HH2 ARG 24 2HH1 ARG 24 25.750 -4.689 -5.369 196 H THR 25 H THR 25 21.076 1.762 -8.939 197 HA THR 25 HA THR 25 23.381 1.857 -10.712 198 HB THR 25 HB THR 25 22.406 -0.298 -11.366 199 HG1 THR 25 HG1 THR 25 23.245 1.114 -12.949 200 1HG2 THR 25 1HG2 THR 25 20.045 0.055 -10.650 201 2HG2 THR 25 2HG2 THR 25 19.829 1.223 -11.973 202 3HG2 THR 25 3HG2 THR 25 20.169 -0.477 -12.334 203 H ASP 26 H ASP 26 23.203 3.517 -12.245 204 HA ASP 26 HA ASP 26 20.829 5.284 -12.189 205 1HB ASP 26 1HB ASP 26 23.658 6.134 -11.421 206 2HB ASP 26 2HB ASP 26 22.330 7.246 -11.763 207 H VAL 27 H VAL 27 20.773 6.745 -13.917 208 HA VAL 27 HA VAL 27 22.833 6.722 -15.981 209 HB VAL 27 HB VAL 27 21.659 4.736 -16.595 210 1HG1 VAL 27 1HG1 VAL 27 19.472 5.088 -15.486 211 2HG1 VAL 27 2HG1 VAL 27 19.026 6.259 -16.744 212 3HG1 VAL 27 3HG1 VAL 27 19.331 4.574 -17.170 213 1HG2 VAL 27 1HG2 VAL 27 22.441 6.246 -18.383 214 2HG2 VAL 27 2HG2 VAL 27 21.058 5.250 -18.871 215 3HG2 VAL 27 3HG2 VAL 27 20.819 6.962 -18.488 216 H GLY 28 H GLY 28 22.920 8.803 -14.966 217 1HA GLY 28 1HA GLY 28 22.491 11.057 -14.889 218 2HA GLY 28 2HA GLY 28 21.246 10.868 -16.139 219 H ALA 29 H ALA 29 21.832 9.693 -12.782 220 HA ALA 29 HA ALA 29 19.278 10.779 -11.812 221 1HB ALA 29 1HB ALA 29 19.896 7.790 -11.856 222 2HB ALA 29 2HB ALA 29 18.531 8.550 -11.010 223 3HB ALA 29 3HB ALA 29 18.623 8.610 -12.780 224 H GLY 30 H GLY 30 19.048 10.394 -9.461 225 1HA GLY 30 1HA GLY 30 21.377 11.370 -8.142 226 2HA GLY 30 2HA GLY 30 19.824 10.954 -7.410 227 H THR 31 H THR 31 23.059 9.845 -8.130 228 HA THR 31 HA THR 31 22.780 7.151 -7.261 229 HB THR 31 HB THR 31 25.302 8.852 -7.350 230 HG1 THR 31 HG1 THR 31 25.475 7.908 -9.403 231 1HG2 THR 31 1HG2 THR 31 24.863 5.836 -7.388 232 2HG2 THR 31 2HG2 THR 31 26.409 6.663 -7.664 233 3HG2 THR 31 3HG2 THR 31 25.626 6.767 -6.080 234 HA PRO 32 HA PRO 32 24.335 8.851 -2.974 235 1HB PRO 32 1HB PRO 32 22.787 11.444 -2.992 236 2HB PRO 32 2HB PRO 32 24.318 11.063 -2.150 237 1HG PRO 32 1HG PRO 32 24.378 12.487 -4.445 238 2HG PRO 32 2HG PRO 32 25.533 11.133 -4.231 239 1HD PRO 32 1HD PRO 32 22.882 11.100 -5.698 240 2HD PRO 32 2HD PRO 32 24.482 10.550 -6.269 241 H1 NAG 33 H1 NAG 33 -7.482 2.845 1.246 242 H2 NAG 33 H2 NAG 33 -10.469 2.199 1.309 243 H3 NAG 33 H3 NAG 33 -8.108 0.599 0.266 244 H4 NAG 33 H4 NAG 33 -10.430 1.935 -1.191 245 H5 NAG 33 H5 NAG 33 -7.473 2.707 -1.131 246 1H6 NAG 33 1H6 NAG 33 -9.865 4.028 -2.485 247 2H6 NAG 33 2H6 NAG 33 -8.515 3.197 -3.302 248 1H8 NAG 33 1H8 NAG 33 -10.537 -0.366 5.237 249 2H8 NAG 33 2H8 NAG 33 -8.938 -0.703 4.540 250 3H8 NAG 33 3H8 NAG 33 -9.249 0.853 5.347 251 HN2 NAG 33 HN2 NAG 33 -8.214 1.191 2.965 252 HO3 NAG 33 HO3 NAG 33 -9.848 -0.635 1.154 253 HO6 NAG 33 HO6 NAG 33 -8.388 5.541 -1.721 254 H1 NAG 34 H1 NAG 34 -9.449 -0.022 -4.051 255 H2 NAG 34 H2 NAG 34 -11.371 -0.180 -1.685 256 H3 NAG 34 H3 NAG 34 -11.589 -1.422 -4.454 257 H4 NAG 34 H4 NAG 34 -13.093 0.770 -2.988 258 H5 NAG 34 H5 NAG 34 -11.243 0.806 -5.416 259 1H6 NAG 34 1H6 NAG 34 -11.532 3.325 -5.180 260 2H6 NAG 34 2H6 NAG 34 -12.982 2.997 -4.205 261 1H8 NAG 34 1H8 NAG 34 -9.524 -4.440 -1.766 262 2H8 NAG 34 2H8 NAG 34 -8.233 -4.407 -2.987 263 3H8 NAG 34 3H8 NAG 34 -8.076 -3.440 -1.504 264 HN2 NAG 34 HN2 NAG 34 -10.207 -2.043 -1.156 265 HO3 NAG 34 HO3 NAG 34 -12.437 -2.705 -2.712 266 HO6 NAG 34 HO6 NAG 34 -13.825 1.893 -6.024 267 H1 MAN 35 H1 MAN 35 -15.099 -0.833 -3.462 268 H2 MAN 35 H2 MAN 35 -14.906 1.620 -2.947 269 H3 MAN 35 H3 MAN 35 -16.783 0.250 -2.207 270 H4 MAN 35 H4 MAN 35 -18.215 1.109 -4.730 271 H5 MAN 35 H5 MAN 35 -17.228 -1.724 -4.151 272 1H6 MAN 35 1H6 MAN 35 -17.785 -2.042 -6.546 273 2H6 MAN 35 2H6 MAN 35 -18.182 -0.312 -6.670 274 HO2 MAN 35 HO2 MAN 35 -16.134 3.017 -4.359 275 HO4 MAN 35 HO4 MAN 35 -19.434 0.656 -2.809 276 H1 MAN 36 H1 MAN 36 -19.998 -1.944 -7.531 277 H2 MAN 36 H2 MAN 36 -20.056 0.557 -7.251 278 H3 MAN 36 H3 MAN 36 -20.783 0.499 -4.908 279 H4 MAN 36 H4 MAN 36 -23.478 -0.321 -6.036 280 H5 MAN 36 H5 MAN 36 -21.525 -1.829 -4.220 281 1H6 MAN 36 1H6 MAN 36 -23.861 -2.397 -3.793 282 2H6 MAN 36 2H6 MAN 36 -23.022 -3.741 -4.606 283 HO2 MAN 36 HO2 MAN 36 -21.436 -0.484 -8.802 284 HO4 MAN 36 HO4 MAN 36 -22.556 0.171 -3.366 285 H1 MAN 37 H1 MAN 37 -15.965 3.507 -2.402 286 H2 MAN 37 H2 MAN 37 -15.717 1.430 -0.851 287 H3 MAN 37 H3 MAN 37 -17.739 1.333 0.228 288 H4 MAN 37 H4 MAN 37 -17.455 4.122 1.386 289 H5 MAN 37 H5 MAN 37 -19.236 3.175 -0.909 290 1H6 MAN 37 1H6 MAN 37 -19.668 5.615 -1.188 291 2H6 MAN 37 2H6 MAN 37 -18.794 5.929 0.329 292 HO3 MAN 37 HO3 MAN 37 -15.877 0.963 1.555 293 HO4 MAN 37 HO4 MAN 37 -19.590 3.673 2.007 294 HO6 MAN 37 HO6 MAN 37 -21.090 4.274 0.040 295 H1 MAN 38 H1 MAN 38 -25.178 -4.411 -5.017 296 H2 MAN 38 H2 MAN 38 -25.551 -4.271 -7.497 297 H3 MAN 38 H3 MAN 38 -25.946 -1.890 -7.714 298 H4 MAN 38 H4 MAN 38 -28.509 -2.352 -6.135 299 H5 MAN 38 H5 MAN 38 -25.948 -0.875 -5.355 300 1H6 MAN 38 1H6 MAN 38 -27.957 0.174 -4.395 301 2H6 MAN 38 2H6 MAN 38 -26.985 -0.643 -3.154 302 HO2 MAN 38 HO2 MAN 38 -26.930 -5.505 -6.096 303 HO3 MAN 38 HO3 MAN 38 -27.911 -2.004 -8.938 304 HO4 MAN 38 HO4 MAN 38 -28.565 -0.689 -7.747 305 HO6 MAN 38 HO6 MAN 38 -29.225 -1.096 -2.963 306 H1 MAN 39 H1 MAN 39 -20.063 2.694 -5.983 307 H2 MAN 39 H2 MAN 39 -20.669 2.001 -3.596 308 H3 MAN 39 H3 MAN 39 -22.976 2.751 -3.579 309 H4 MAN 39 H4 MAN 39 -21.858 5.579 -3.765 310 H5 MAN 39 H5 MAN 39 -23.466 3.960 -5.800 311 1H6 MAN 39 1H6 MAN 39 -22.226 6.741 -5.975 312 2H6 MAN 39 2H6 MAN 39 -23.967 6.382 -5.863 313 HO2 MAN 39 HO2 MAN 39 -20.005 4.743 -4.061 314 HO3 MAN 39 HO3 MAN 39 -21.318 4.281 -1.813 315 HO4 MAN 39 HO4 MAN 39 -23.804 5.289 -2.531 316 HO6 MAN 39 HO6 MAN 39 -23.268 6.700 -8.020 317 H1 MAN 40 H1 MAN 40 -15.834 4.979 0.185 318 H2 MAN 40 H2 MAN 40 -13.567 5.246 -0.809 319 H3 MAN 40 H3 MAN 40 -12.357 3.560 0.454 320 H4 MAN 40 H4 MAN 40 -12.852 5.331 2.887 321 H5 MAN 40 H5 MAN 40 -13.940 2.564 2.167 322 1H6 MAN 40 1H6 MAN 40 -15.412 2.969 4.175 323 2H6 MAN 40 2H6 MAN 40 -14.354 4.329 4.616 324 HO2 MAN 40 HO2 MAN 40 -13.071 7.027 0.601 325 HO3 MAN 40 HO3 MAN 40 -10.574 4.862 1.020 326 HO4 MAN 40 HO4 MAN 40 -11.767 3.616 3.953 327 HO6 MAN 40 HO6 MAN 40 -13.777 2.355 5.646 328 1HN NH2 41 1HN NH2 41 23.139 8.387 -1.040 329 2HN NH2 41 2HN NH2 41 21.410 8.116 -1.060 Start of MODEL 7 1 1H CYS 1 1H CYS 1 -4.652 6.000 -0.837 2 2H CYS 1 2H CYS 1 -3.772 7.297 -1.348 3 3H CYS 1 3H CYS 1 -3.008 5.972 -0.737 4 HA CYS 1 HA CYS 1 -3.995 6.322 1.398 5 1HB CYS 1 1HB CYS 1 -2.197 8.332 0.116 6 2HB CYS 1 2HB CYS 1 -2.899 8.779 1.665 7 H SER 2 H SER 2 -4.835 8.040 2.828 8 HA SER 2 HA SER 2 -6.663 9.295 3.493 9 1HB SER 2 1HB SER 2 -7.131 10.249 1.209 10 2HB SER 2 2HB SER 2 -8.071 8.775 0.845 11 HG SER 2 HG SER 2 -9.354 10.452 1.673 12 H ASN 3 H ASN 3 -6.851 6.334 1.544 13 HA ASN 3 HA ASN 3 -8.754 4.875 3.081 14 1HB ASN 3 1HB ASN 3 -7.916 4.240 0.835 15 2HB ASN 3 2HB ASN 3 -6.302 3.971 1.501 16 1HD2 ASN 3 1HD2 ASN 3 -9.356 2.586 0.858 17 H LEU 4 H LEU 4 -5.166 5.073 3.196 18 HA LEU 4 HA LEU 4 -3.620 4.661 4.766 19 1HB LEU 4 1HB LEU 4 -5.773 5.457 6.763 20 2HB LEU 4 2HB LEU 4 -4.024 5.489 7.009 21 HG LEU 4 HG LEU 4 -5.596 7.232 5.068 22 1HD1 LEU 4 1HD1 LEU 4 -5.897 7.817 7.441 23 2HD1 LEU 4 2HD1 LEU 4 -4.133 7.906 7.647 24 3HD1 LEU 4 3HD1 LEU 4 -4.967 9.055 6.578 25 1HD2 LEU 4 1HD2 LEU 4 -2.609 7.160 5.672 26 2HD2 LEU 4 2HD2 LEU 4 -3.392 6.811 4.113 27 3HD2 LEU 4 3HD2 LEU 4 -3.436 8.449 4.770 28 H SER 5 H SER 5 -4.487 2.384 3.856 29 HA SER 5 HA SER 5 -3.797 0.613 6.014 30 1HB SER 5 1HB SER 5 -6.237 0.700 6.439 31 2HB SER 5 2HB SER 5 -6.559 0.235 4.760 32 HG SER 5 HG SER 5 -5.379 -1.691 5.181 33 H THR 6 H THR 6 -5.380 0.693 2.787 34 HA THR 6 HA THR 6 -3.756 -1.396 1.624 35 HB THR 6 HB THR 6 -4.735 -0.531 -0.495 36 HG1 THR 6 HG1 THR 6 -6.294 1.119 -0.307 37 1HG2 THR 6 1HG2 THR 6 -5.963 -2.200 0.878 38 2HG2 THR 6 2HG2 THR 6 -6.779 -0.879 1.737 39 3HG2 THR 6 3HG2 THR 6 -7.044 -1.106 -0.004 40 H CYS 7 H CYS 7 -3.622 2.173 1.794 41 HA CYS 7 HA CYS 7 -1.525 2.588 -0.060 42 1HB CYS 7 1HB CYS 7 -3.064 4.310 0.763 43 2HB CYS 7 2HB CYS 7 -2.338 4.223 2.370 44 H VAL 8 H VAL 8 -1.435 2.395 3.548 45 HA VAL 8 HA VAL 8 1.382 2.644 3.718 46 HB VAL 8 HB VAL 8 -0.210 3.199 5.509 47 1HG1 VAL 8 1HG2 VAL 8 -1.702 1.262 5.364 48 2HG1 VAL 8 2HG2 VAL 8 -0.431 0.207 6.025 49 3HG1 VAL 8 3HG2 VAL 8 -1.104 1.521 7.007 50 1HG2 VAL 8 1HG1 VAL 8 2.208 2.887 5.975 51 2HG2 VAL 8 2HG1 VAL 8 1.193 2.458 7.362 52 3HG2 VAL 8 3HG1 VAL 8 1.907 1.180 6.363 53 H LEU 9 H LEU 9 -0.742 -0.224 3.484 54 HA LEU 9 HA LEU 9 1.231 -2.213 3.897 55 1HB LEU 9 1HB LEU 9 -1.126 -2.705 3.982 56 2HB LEU 9 2HB LEU 9 -1.354 -2.164 2.312 57 HG LEU 9 HG LEU 9 -0.028 -4.045 1.475 58 1HD1 LEU 9 1HD1 LEU 9 0.181 -4.868 4.412 59 2HD1 LEU 9 2HD1 LEU 9 0.601 -5.904 3.032 60 3HD1 LEU 9 3HD1 LEU 9 1.535 -4.438 3.345 61 1HD2 LEU 9 1HD2 LEU 9 -2.479 -4.236 1.839 62 2HD2 LEU 9 2HD2 LEU 9 -1.647 -5.797 1.982 63 3HD2 LEU 9 3HD2 LEU 9 -2.179 -4.933 3.442 64 H GLY 10 H GLY 10 0.067 -0.558 0.915 65 1HA GLY 10 1HA GLY 10 1.730 -1.859 -0.971 66 2HA GLY 10 2HA GLY 10 1.025 -0.239 -1.121 67 H LYS 11 H LYS 11 2.273 1.063 1.049 68 HA LYS 11 HA LYS 11 4.701 1.877 -0.131 69 1HB LYS 11 1HB LYS 11 3.272 3.313 1.250 70 2HB LYS 11 2HB LYS 11 3.645 2.333 2.679 71 1HG LYS 11 1HG LYS 11 6.024 2.968 2.530 72 2HG LYS 11 2HG LYS 11 5.718 3.816 1.010 73 1HD LYS 11 1HD LYS 11 5.906 5.380 2.889 74 2HD LYS 11 2HD LYS 11 4.314 5.460 2.125 75 1HE LYS 11 1HE LYS 11 4.211 5.581 4.601 76 2HE LYS 11 2HE LYS 11 3.304 4.208 3.963 77 1HZ LYS 11 1HZ LYS 11 6.012 4.094 5.096 78 2HZ LYS 11 2HZ LYS 11 4.626 3.624 5.857 79 3HZ LYS 11 3HZ LYS 11 5.153 2.805 4.528 80 H LEU 12 H LEU 12 4.171 0.008 2.943 81 HA LEU 12 HA LEU 12 6.963 -0.382 3.352 82 1HB LEU 12 1HB LEU 12 6.400 -1.762 5.193 83 2HB LEU 12 2HB LEU 12 5.343 -0.358 5.133 84 HG LEU 12 HG LEU 12 3.694 -2.055 3.888 85 1HD1 LEU 12 1HD1 LEU 12 5.287 -4.018 3.922 86 2HD1 LEU 12 2HD1 LEU 12 5.337 -3.904 5.687 87 3HD1 LEU 12 3HD1 LEU 12 3.824 -4.319 4.862 88 1HD2 LEU 12 1HD2 LEU 12 3.223 -0.859 5.992 89 2HD2 LEU 12 2HD2 LEU 12 2.674 -2.540 6.081 90 3HD2 LEU 12 3HD2 LEU 12 4.177 -2.053 6.894 91 H SER 13 H SER 13 4.508 -2.344 1.646 92 HA SER 13 HA SER 13 6.084 -4.679 1.286 93 1HB SER 13 1HB SER 13 3.680 -4.631 0.857 94 2HB SER 13 2HB SER 13 3.908 -3.481 -0.480 95 HG SER 13 HG SER 13 3.755 -5.649 -1.183 96 H GLN 14 H GLN 14 5.662 -1.759 -0.774 97 HA GLN 14 HA GLN 14 7.469 -2.462 -2.823 98 1HB GLN 14 1HB GLN 14 5.780 -0.691 -2.979 99 2HB GLN 14 2HB GLN 14 6.660 0.287 -1.791 100 1HG GLN 14 1HG GLN 14 8.608 0.402 -3.330 101 2HG GLN 14 2HG GLN 14 7.740 -0.601 -4.505 102 1HE2 GLN 14 2HE2 GLN 14 5.523 0.301 -5.202 103 2HE2 GLN 14 1HE2 GLN 14 5.428 2.032 -5.446 104 H GLU 15 H GLU 15 7.992 -0.712 0.280 105 HA GLU 15 HA GLU 15 10.641 0.085 -0.258 106 1HB GLU 15 1HB GLU 15 9.183 1.082 1.469 107 2HB GLU 15 2HB GLU 15 9.265 -0.410 2.416 108 1HG GLU 15 1HG GLU 15 10.792 1.276 3.307 109 2HG GLU 15 2HG GLU 15 11.701 -0.112 2.711 110 H LEU 16 H LEU 16 9.422 -2.737 1.646 111 HA LEU 16 HA LEU 16 12.018 -3.821 2.165 112 1HB LEU 16 1HB LEU 16 9.175 -4.805 2.358 113 2HB LEU 16 2HB LEU 16 10.474 -5.983 2.442 114 HG LEU 16 HG LEU 16 9.657 -5.187 4.645 115 1HD1 LEU 16 1HD1 LEU 16 11.869 -6.251 4.360 116 2HD1 LEU 16 2HD1 LEU 16 12.616 -4.654 4.150 117 3HD1 LEU 16 3HD1 LEU 16 11.845 -5.078 5.686 118 1HD2 LEU 16 1HD2 LEU 16 9.347 -2.778 4.157 119 2HD2 LEU 16 2HD2 LEU 16 10.386 -3.053 5.559 120 3HD2 LEU 16 3HD2 LEU 16 11.108 -2.579 4.015 121 H HIS 17 H HIS 17 9.727 -4.288 -0.541 122 HA HIS 17 HA HIS 17 11.124 -6.449 -1.784 123 1HB HIS 17 1HB HIS 17 8.832 -5.890 -2.352 124 2HB HIS 17 2HB HIS 17 9.314 -4.285 -2.915 125 HD1 HIS 17 HD1 HIS 17 10.296 -4.065 -5.270 126 HD2 HIS 17 HD2 HIS 17 9.630 -8.040 -4.116 127 HE1 HIS 17 HE1 HIS 17 10.610 -5.517 -7.334 128 H LYS 18 H LYS 18 11.381 -2.888 -2.092 129 HA LYS 18 HA LYS 18 13.274 -2.804 -4.197 130 1HB LYS 18 1HB LYS 18 11.846 -0.947 -3.472 131 2HB LYS 18 2HB LYS 18 12.741 -0.821 -1.947 132 1HG LYS 18 1HG LYS 18 14.829 -0.359 -3.309 133 2HG LYS 18 2HG LYS 18 13.807 -0.313 -4.755 134 1HD LYS 18 1HD LYS 18 13.579 1.491 -2.296 135 2HD LYS 18 2HD LYS 18 14.284 1.935 -3.859 136 1HE LYS 18 1HE LYS 18 12.050 1.539 -4.939 137 2HE LYS 18 2HE LYS 18 11.357 1.250 -3.328 138 1HZ LYS 18 1HZ LYS 18 12.016 3.437 -2.704 139 2HZ LYS 18 2HZ LYS 18 12.652 3.722 -4.199 140 3HZ LYS 18 3HZ LYS 18 11.030 3.477 -4.026 141 H LEU 19 H LEU 19 13.674 -2.706 -0.620 142 HA LEU 19 HA LEU 19 16.548 -2.620 -0.674 143 1HB LEU 19 1HB LEU 19 14.510 -3.323 1.476 144 2HB LEU 19 2HB LEU 19 16.242 -3.203 1.791 145 HG LEU 19 HG LEU 19 14.586 -0.917 0.661 146 1HD1 LEU 19 1HD1 LEU 19 13.735 -1.581 2.881 147 2HD1 LEU 19 2HD1 LEU 19 15.380 -1.495 3.547 148 3HD1 LEU 19 3HD1 LEU 19 14.574 -0.022 2.965 149 1HD2 LEU 19 1HD2 LEU 19 17.344 -1.002 1.970 150 2HD2 LEU 19 2HD2 LEU 19 17.013 -0.659 0.258 151 3HD2 LEU 19 3HD2 LEU 19 16.472 0.471 1.503 152 H GLN 20 H GLN 20 14.619 -5.207 0.811 153 HA GLN 20 HA GLN 20 14.736 -7.396 0.904 154 1HB GLN 20 1HB GLN 20 14.103 -7.051 -1.448 155 2HB GLN 20 2HB GLN 20 15.768 -7.303 -1.966 156 1HG GLN 20 1HG GLN 20 14.136 -9.331 -0.351 157 2HG GLN 20 2HG GLN 20 14.151 -9.267 -2.113 158 1HE2 GLN 20 2HE2 GLN 20 15.930 -10.302 0.714 159 2HE2 GLN 20 1HE2 GLN 20 17.254 -11.052 -0.152 160 H THR 21 H THR 21 17.676 -7.071 -1.127 161 HA THR 21 HA THR 21 19.270 -8.555 0.861 162 HB THR 21 HB THR 21 20.012 -7.434 -1.873 163 HG1 THR 21 HG1 THR 21 19.778 -9.612 -2.477 164 1HG2 THR 21 1HG2 THR 21 21.415 -9.456 -0.060 165 2HG2 THR 21 2HG2 THR 21 21.919 -9.006 -1.701 166 3HG2 THR 21 3HG2 THR 21 21.992 -7.811 -0.397 167 H TYR 22 H TYR 22 19.245 -5.393 -0.823 168 HA TYR 22 HA TYR 22 20.350 -3.472 -0.530 169 1HB TYR 22 1HB TYR 22 19.875 -2.284 1.468 170 2HB TYR 22 2HB TYR 22 18.486 -3.151 0.847 171 HD1 TYR 22 HD1 TYR 22 20.575 -2.568 3.747 172 HD2 TYR 22 HD2 TYR 22 17.632 -5.205 2.033 173 HE1 TYR 22 HE1 TYR 22 20.098 -3.494 5.989 174 HE2 TYR 22 HE2 TYR 22 17.165 -6.144 4.275 175 HH TYR 22 HH TYR 22 18.885 -5.018 7.213 176 HA PRO 23 HA PRO 23 24.376 -5.173 1.083 177 1HB PRO 23 1HB PRO 23 25.876 -4.665 -1.151 178 2HB PRO 23 2HB PRO 23 24.936 -6.163 -0.903 179 1HG PRO 23 1HG PRO 23 24.135 -3.731 -2.504 180 2HG PRO 23 2HG PRO 23 24.002 -5.448 -2.965 181 1HD PRO 23 1HD PRO 23 21.904 -4.029 -1.964 182 2HD PRO 23 2HD PRO 23 22.109 -5.763 -1.594 183 H ARG 24 H ARG 24 23.722 -2.337 -1.042 184 HA ARG 24 HA ARG 24 25.452 -0.495 0.316 185 1HB ARG 24 1HB ARG 24 24.729 0.042 -1.899 186 2HB ARG 24 2HB ARG 24 23.031 -0.243 -1.496 187 1HG ARG 24 1HG ARG 24 23.434 2.125 -1.738 188 2HG ARG 24 2HG ARG 24 22.967 1.759 -0.082 189 1HD ARG 24 1HD ARG 24 25.455 1.807 0.517 190 2HD ARG 24 2HD ARG 24 25.768 2.395 -1.115 191 HE ARG 24 HE ARG 24 24.620 3.800 1.176 192 1HH1 ARG 24 1HH2 ARG 24 24.870 3.857 -2.379 193 2HH1 ARG 24 2HH2 ARG 24 24.490 5.559 -2.481 194 1HH2 ARG 24 1HH1 ARG 24 24.113 6.008 0.996 195 2HH2 ARG 24 2HH1 ARG 24 24.058 6.776 -0.575 196 H THR 25 H THR 25 25.121 0.554 2.201 197 HA THR 25 HA THR 25 22.440 1.150 3.152 198 HB THR 25 HB THR 25 22.774 -1.018 4.195 199 HG1 THR 25 HG1 THR 25 23.147 1.091 6.044 200 1HG2 THR 25 1HG2 THR 25 25.262 -1.119 4.233 201 2HG2 THR 25 2HG2 THR 25 25.281 0.107 5.521 202 3HG2 THR 25 3HG2 THR 25 24.535 -1.472 5.807 203 H ASP 26 H ASP 26 22.393 3.086 4.081 204 HA ASP 26 HA ASP 26 22.927 5.075 4.888 205 1HB ASP 26 1HB ASP 26 25.568 3.887 5.840 206 2HB ASP 26 2HB ASP 26 24.812 5.388 6.368 207 H VAL 27 H VAL 27 26.232 4.148 3.883 208 HA VAL 27 HA VAL 27 26.245 6.305 1.824 209 HB VAL 27 HB VAL 27 28.503 6.907 2.538 210 1HG1 VAL 27 1HG1 VAL 27 26.524 8.177 3.334 211 2HG1 VAL 27 2HG1 VAL 27 26.484 7.178 4.804 212 3HG1 VAL 27 3HG1 VAL 27 27.877 8.225 4.478 213 1HG2 VAL 27 1HG2 VAL 27 28.016 5.111 4.960 214 2HG2 VAL 27 2HG2 VAL 27 29.243 4.866 3.697 215 3HG2 VAL 27 3HG2 VAL 27 29.347 6.264 4.769 216 H GLY 28 H GLY 28 27.493 3.192 2.993 217 1HA GLY 28 1HA GLY 28 27.913 2.206 0.315 218 2HA GLY 28 2HA GLY 28 29.442 2.575 1.140 219 H ALA 29 H ALA 29 30.250 0.963 2.369 220 HA ALA 29 HA ALA 29 30.494 -0.964 3.519 221 1HB ALA 29 1HB ALA 29 29.570 0.497 5.241 222 2HB ALA 29 2HB ALA 29 27.917 0.011 4.821 223 3HB ALA 29 3HB ALA 29 29.049 -1.180 5.496 224 H GLY 30 H GLY 30 30.232 -2.288 1.619 225 1HA GLY 30 1HA GLY 30 27.791 -3.371 0.677 226 2HA GLY 30 2HA GLY 30 29.415 -4.006 0.397 227 H THR 31 H THR 31 26.647 -4.061 2.580 228 HA THR 31 HA THR 31 27.289 -6.765 3.538 229 HB THR 31 HB THR 31 26.894 -4.366 5.385 230 HG1 THR 31 HG1 THR 31 29.128 -6.036 4.889 231 1HG2 THR 31 1HG2 THR 31 27.357 -7.317 6.018 232 2HG2 THR 31 2HG2 THR 31 27.333 -5.994 7.200 233 3HG2 THR 31 3HG2 THR 31 25.856 -6.412 6.320 234 HA PRO 32 HA PRO 32 22.896 -6.432 2.670 235 1HB PRO 32 1HB PRO 32 22.080 -9.004 3.041 236 2HB PRO 32 2HB PRO 32 23.165 -8.527 1.703 237 1HG PRO 32 1HG PRO 32 23.975 -9.659 4.396 238 2HG PRO 32 2HG PRO 32 24.460 -10.246 2.777 239 1HD PRO 32 1HD PRO 32 26.026 -8.550 4.213 240 2HD PRO 32 2HD PRO 32 25.883 -8.374 2.436 241 H1 NAG 33 H1 NAG 33 -8.637 0.106 2.387 242 H2 NAG 33 H2 NAG 33 -11.392 1.252 1.760 243 H3 NAG 33 H3 NAG 33 -10.562 -1.181 3.367 244 H4 NAG 33 H4 NAG 33 -11.942 -1.033 0.654 245 H5 NAG 33 H5 NAG 33 -9.082 -1.904 1.255 246 1H6 NAG 33 1H6 NAG 33 -10.079 -3.135 -0.635 247 2H6 NAG 33 2H6 NAG 33 -8.848 -1.988 -1.193 248 1H8 NAG 33 1H8 NAG 33 -11.523 2.883 5.921 249 2H8 NAG 33 2H8 NAG 33 -9.754 2.823 5.762 250 3H8 NAG 33 3H8 NAG 33 -10.635 4.302 5.322 251 HN2 NAG 33 HN2 NAG 33 -10.336 0.824 4.508 252 HO3 NAG 33 HO3 NAG 33 -13.119 -0.209 2.508 253 HO6 NAG 33 HO6 NAG 33 -10.756 -1.912 -2.453 254 H1 NAG 34 H1 NAG 34 -11.823 -3.063 3.544 255 H2 NAG 34 H2 NAG 34 -11.104 -5.484 1.823 256 H3 NAG 34 H3 NAG 34 -11.896 -5.236 4.755 257 H4 NAG 34 H4 NAG 34 -9.229 -5.954 3.475 258 H5 NAG 34 H5 NAG 34 -10.147 -3.470 5.003 259 1H6 NAG 34 1H6 NAG 34 -7.403 -4.246 3.948 260 2H6 NAG 34 2H6 NAG 34 -7.860 -3.695 5.588 261 1H8 NAG 34 1H8 NAG 34 -15.485 -6.220 1.690 262 2H8 NAG 34 2H8 NAG 34 -15.604 -4.463 1.446 263 3H8 NAG 34 3H8 NAG 34 -15.454 -5.547 0.046 264 HN2 NAG 34 HN2 NAG 34 -13.722 -5.152 3.186 265 HO3 NAG 34 HO3 NAG 34 -11.324 -7.499 4.718 266 HO6 NAG 34 HO6 NAG 34 -6.927 -2.019 4.411 267 H1 MAN 35 H1 MAN 35 -7.548 -5.724 5.961 268 H2 MAN 35 H2 MAN 35 -8.543 -6.720 7.966 269 H3 MAN 35 H3 MAN 35 -6.197 -7.117 7.604 270 H4 MAN 35 H4 MAN 35 -6.987 -9.581 5.997 271 H5 MAN 35 H5 MAN 35 -5.811 -6.898 5.128 272 1H6 MAN 35 1H6 MAN 35 -6.534 -9.343 3.465 273 2H6 MAN 35 2H6 MAN 35 -4.885 -8.735 3.790 274 HO2 MAN 35 HO2 MAN 35 -9.207 -8.949 7.845 275 HO4 MAN 35 HO4 MAN 35 -4.465 -8.335 6.562 276 H1 MAN 36 H1 MAN 36 -5.249 -9.083 1.508 277 H2 MAN 36 H2 MAN 36 -3.701 -7.089 1.581 278 H3 MAN 36 H3 MAN 36 -5.309 -5.321 1.374 279 H4 MAN 36 H4 MAN 36 -5.965 -6.318 -1.424 280 H5 MAN 36 H5 MAN 36 -7.566 -6.350 1.171 281 1H6 MAN 36 1H6 MAN 36 -8.254 -7.107 -1.676 282 2H6 MAN 36 2H6 MAN 36 -9.156 -6.054 -0.571 283 HO2 MAN 36 HO2 MAN 36 -3.606 -8.737 -0.037 284 HO4 MAN 36 HO4 MAN 36 -7.021 -4.213 0.222 285 H1 MAN 37 H1 MAN 37 -5.376 -7.932 9.564 286 H2 MAN 37 H2 MAN 37 -5.698 -10.304 10.297 287 H3 MAN 37 H3 MAN 37 -8.123 -10.397 10.293 288 H4 MAN 37 H4 MAN 37 -8.003 -8.435 12.622 289 H5 MAN 37 H5 MAN 37 -9.025 -8.064 9.768 290 1H6 MAN 37 1H6 MAN 37 -10.309 -6.742 11.408 291 2H6 MAN 37 2H6 MAN 37 -9.294 -5.709 10.380 292 HO3 MAN 37 HO3 MAN 37 -7.110 -10.597 12.965 293 HO4 MAN 37 HO4 MAN 37 -9.727 -9.989 12.653 294 HO6 MAN 37 HO6 MAN 37 -9.162 -5.150 12.600 295 H1 MAN 38 H1 MAN 38 -9.448 -7.064 1.566 296 H2 MAN 38 H2 MAN 38 -8.269 -9.289 1.856 297 H3 MAN 38 H3 MAN 38 -9.622 -10.651 0.383 298 H4 MAN 38 H4 MAN 38 -11.885 -10.171 2.367 299 H5 MAN 38 H5 MAN 38 -11.530 -9.214 -0.518 300 1H6 MAN 38 1H6 MAN 38 -13.893 -9.693 0.047 301 2H6 MAN 38 2H6 MAN 38 -13.591 -7.959 -0.153 302 HO2 MAN 38 HO2 MAN 38 -9.399 -8.117 3.570 303 HO3 MAN 38 HO3 MAN 38 -9.972 -11.394 3.130 304 HO4 MAN 38 HO4 MAN 38 -13.058 -11.392 0.814 305 HO6 MAN 38 HO6 MAN 38 -13.438 -7.823 2.141 306 H1 MAN 39 H1 MAN 39 -3.668 -6.145 -1.846 307 H2 MAN 39 H2 MAN 39 -1.517 -5.201 -0.976 308 H3 MAN 39 H3 MAN 39 -2.266 -2.954 -0.403 309 H4 MAN 39 H4 MAN 39 -2.682 -2.597 -3.402 310 H5 MAN 39 H5 MAN 39 -4.662 -2.721 -1.075 311 1H6 MAN 39 1H6 MAN 39 -5.409 -1.132 -2.820 312 2H6 MAN 39 2H6 MAN 39 -6.409 -2.598 -2.785 313 HO2 MAN 39 HO2 MAN 39 -1.813 -5.939 -3.153 314 HO3 MAN 39 HO3 MAN 39 -0.434 -2.944 -2.607 315 HO4 MAN 39 HO4 MAN 39 -1.936 -0.731 -2.214 316 HO6 MAN 39 HO6 MAN 39 -5.152 -3.378 -4.542 317 H1 MAN 40 H1 MAN 40 -3.682 -9.249 11.047 318 H2 MAN 40 H2 MAN 40 -4.648 -11.460 11.853 319 H3 MAN 40 H3 MAN 40 -5.552 -10.732 13.984 320 H4 MAN 40 H4 MAN 40 -2.678 -10.229 14.849 321 H5 MAN 40 H5 MAN 40 -4.949 -8.255 14.305 322 1H6 MAN 40 1H6 MAN 40 -2.037 -7.798 15.091 323 2H6 MAN 40 2H6 MAN 40 -3.457 -7.510 16.127 324 HO2 MAN 40 HO2 MAN 40 -2.112 -10.646 12.905 325 HO3 MAN 40 HO3 MAN 40 -4.744 -12.899 13.811 326 HO4 MAN 40 HO4 MAN 40 -3.751 -9.454 16.731 327 HO6 MAN 40 HO6 MAN 40 -2.732 -5.611 15.077 328 1HN NH2 41 1HN NH2 41 20.800 -6.550 3.770 329 2HN NH2 41 2HN NH2 41 20.727 -6.557 5.520 Start of MODEL 8 1 1H CYS 1 1H CYS 1 -6.418 4.227 -2.734 2 2H CYS 1 2H CYS 1 -6.076 5.712 -3.367 3 3H CYS 1 3H CYS 1 -4.939 4.518 -3.404 4 HA CYS 1 HA CYS 1 -4.770 4.490 -1.061 5 1HB CYS 1 1HB CYS 1 -3.412 6.009 -2.567 6 2HB CYS 1 2HB CYS 1 -4.420 7.336 -2.015 7 H SER 2 H SER 2 -7.091 4.052 -0.491 8 HA SER 2 HA SER 2 -9.087 5.907 0.023 9 1HB SER 2 1HB SER 2 -8.401 3.336 1.509 10 2HB SER 2 2HB SER 2 -9.936 4.224 1.643 11 HG SER 2 HG SER 2 -10.174 3.937 -0.617 12 H ASN 3 H ASN 3 -7.578 4.502 2.941 13 HA ASN 3 HA ASN 3 -5.613 6.118 3.224 14 1HB ASN 3 1HB ASN 3 -7.860 7.813 4.087 15 2HB ASN 3 2HB ASN 3 -6.744 7.562 5.409 16 1HD2 ASN 3 1HD2 ASN 3 -4.487 7.827 5.084 17 H LEU 4 H LEU 4 -4.288 5.918 4.930 18 HA LEU 4 HA LEU 4 -3.217 4.832 6.556 19 1HB LEU 4 1HB LEU 4 -5.831 5.327 8.033 20 2HB LEU 4 2HB LEU 4 -4.242 5.072 8.769 21 HG LEU 4 HG LEU 4 -5.061 7.441 7.033 22 1HD1 LEU 4 1HD1 LEU 4 -6.044 7.427 9.291 23 2HD1 LEU 4 2HD1 LEU 4 -4.425 7.234 10.000 24 3HD1 LEU 4 3HD1 LEU 4 -4.841 8.716 9.113 25 1HD2 LEU 4 1HD2 LEU 4 -2.408 6.834 8.413 26 2HD2 LEU 4 2HD2 LEU 4 -2.675 7.008 6.663 27 3HD2 LEU 4 3HD2 LEU 4 -2.861 8.406 7.722 28 H SER 5 H SER 5 -3.557 2.952 5.038 29 HA SER 5 HA SER 5 -3.349 0.573 6.363 30 1HB SER 5 1HB SER 5 -5.490 -0.617 5.636 31 2HB SER 5 2HB SER 5 -5.655 0.435 7.038 32 HG SER 5 HG SER 5 -7.327 0.740 5.518 33 H THR 6 H THR 6 -5.254 1.660 3.607 34 HA THR 6 HA THR 6 -4.502 0.187 1.470 35 HB THR 6 HB THR 6 -6.181 1.981 1.574 36 HG1 THR 6 HG1 THR 6 -5.365 1.288 -0.426 37 1HG2 THR 6 1HG2 THR 6 -4.672 3.706 2.821 38 2HG2 THR 6 2HG2 THR 6 -4.011 4.091 1.223 39 3HG2 THR 6 3HG2 THR 6 -5.704 4.307 1.549 40 H CYS 7 H CYS 7 -2.725 3.015 2.706 41 HA CYS 7 HA CYS 7 -0.542 2.622 0.729 42 1HB CYS 7 1HB CYS 7 -1.929 4.971 1.972 43 2HB CYS 7 2HB CYS 7 -0.255 5.143 1.421 44 H VAL 8 H VAL 8 -1.253 2.212 4.065 45 HA VAL 8 HA VAL 8 1.481 2.502 5.027 46 HB VAL 8 HB VAL 8 -0.872 0.843 6.042 47 1HG1 VAL 8 1HG2 VAL 8 1.791 1.552 7.350 48 2HG1 VAL 8 2HG2 VAL 8 0.423 0.763 8.162 49 3HG1 VAL 8 3HG2 VAL 8 1.266 -0.072 6.852 50 1HG2 VAL 8 1HG1 VAL 8 0.206 3.554 6.937 51 2HG2 VAL 8 2HG1 VAL 8 -1.348 3.260 6.128 52 3HG2 VAL 8 3HG1 VAL 8 -1.071 2.626 7.753 53 H LEU 9 H LEU 9 -0.659 -0.158 3.927 54 HA LEU 9 HA LEU 9 1.276 -2.204 3.572 55 1HB LEU 9 1HB LEU 9 -1.348 -1.573 2.168 56 2HB LEU 9 2HB LEU 9 -0.446 -3.065 1.901 57 HG LEU 9 HG LEU 9 -1.452 -2.209 4.654 58 1HD1 LEU 9 1HD1 LEU 9 -3.346 -2.521 3.093 59 2HD1 LEU 9 2HD1 LEU 9 -2.711 -4.116 2.638 60 3HD1 LEU 9 3HD1 LEU 9 -3.279 -3.820 4.296 61 1HD2 LEU 9 1HD2 LEU 9 -0.431 -4.872 3.568 62 2HD2 LEU 9 2HD2 LEU 9 0.384 -3.846 4.769 63 3HD2 LEU 9 3HD2 LEU 9 -1.148 -4.624 5.172 64 H GLY 10 H GLY 10 0.173 0.446 1.419 65 1HA GLY 10 1HA GLY 10 1.606 -0.192 -0.907 66 2HA GLY 10 2HA GLY 10 1.190 1.440 -0.364 67 H LYS 11 H LYS 11 2.648 1.810 1.921 68 HA LYS 11 HA LYS 11 5.219 2.439 0.951 69 1HB LYS 11 1HB LYS 11 3.813 3.407 2.894 70 2HB LYS 11 2HB LYS 11 4.526 2.179 3.907 71 1HG LYS 11 1HG LYS 11 5.940 4.325 2.256 72 2HG LYS 11 2HG LYS 11 5.621 4.434 3.981 73 1HD LYS 11 1HD LYS 11 7.519 2.396 2.725 74 2HD LYS 11 2HD LYS 11 7.965 3.967 3.355 75 1HE LYS 11 1HE LYS 11 8.512 2.473 5.058 76 2HE LYS 11 2HE LYS 11 7.054 3.307 5.616 77 1HZ LYS 11 1HZ LYS 11 7.128 0.643 4.375 78 2HZ LYS 11 2HZ LYS 11 7.066 0.928 5.996 79 3HZ LYS 11 3HZ LYS 11 5.806 1.369 5.040 80 H LEU 12 H LEU 12 4.180 -0.136 3.249 81 HA LEU 12 HA LEU 12 6.651 -1.393 3.649 82 1HB LEU 12 1HB LEU 12 3.825 -2.502 3.590 83 2HB LEU 12 2HB LEU 12 5.213 -3.428 4.167 84 HG LEU 12 HG LEU 12 4.459 -0.732 5.360 85 1HD1 LEU 12 1HD2 LEU 12 3.605 -3.511 6.270 86 2HD1 LEU 12 2HD2 LEU 12 3.348 -2.000 7.170 87 3HD1 LEU 12 3HD2 LEU 12 2.541 -2.249 5.614 88 1HD2 LEU 12 1HD1 LEU 12 6.121 -3.066 6.420 89 2HD2 LEU 12 2HD1 LEU 12 6.770 -1.512 5.861 90 3HD2 LEU 12 3HD1 LEU 12 5.750 -1.571 7.302 91 H SER 13 H SER 13 4.331 -1.834 0.964 92 HA SER 13 HA SER 13 5.577 -4.071 -0.235 93 1HB SER 13 1HB SER 13 3.331 -3.174 -0.837 94 2HB SER 13 2HB SER 13 4.122 -1.823 -1.678 95 HG SER 13 HG SER 13 5.181 -3.375 -2.976 96 H GLN 14 H GLN 14 6.224 -0.541 -0.631 97 HA GLN 14 HA GLN 14 8.283 -0.866 -2.590 98 1HB GLN 14 1HB GLN 14 7.959 1.417 -0.600 99 2HB GLN 14 2HB GLN 14 8.903 1.419 -2.090 100 1HG GLN 14 1HG GLN 14 5.888 1.323 -1.809 101 2HG GLN 14 2HG GLN 14 6.867 2.594 -2.529 102 1HE2 GLN 14 2HE2 GLN 14 8.273 1.831 -4.474 103 2HE2 GLN 14 1HE2 GLN 14 7.488 0.752 -5.608 104 H GLU 15 H GLU 15 8.366 -0.970 0.996 105 HA GLU 15 HA GLU 15 11.228 -0.915 1.195 106 1HB GLU 15 1HB GLU 15 9.254 -2.246 3.097 107 2HB GLU 15 2HB GLU 15 10.929 -1.801 3.432 108 1HG GLU 15 1HG GLU 15 8.602 0.081 2.921 109 2HG GLU 15 2HG GLU 15 9.461 -0.172 4.437 110 H LEU 16 H LEU 16 8.858 -3.602 0.927 111 HA LEU 16 HA LEU 16 10.735 -5.732 1.022 112 1HB LEU 16 1HB LEU 16 8.013 -5.492 -0.304 113 2HB LEU 16 2HB LEU 16 8.910 -7.007 -0.184 114 HG LEU 16 HG LEU 16 8.115 -5.363 2.261 115 1HD1 LEU 16 1HD1 LEU 16 6.098 -6.068 1.030 116 2HD1 LEU 16 2HD1 LEU 16 6.697 -7.740 0.990 117 3HD1 LEU 16 3HD1 LEU 16 6.273 -6.978 2.538 118 1HD2 LEU 16 1HD2 LEU 16 9.046 -8.250 1.926 119 2HD2 LEU 16 2HD2 LEU 16 9.955 -6.939 2.708 120 3HD2 LEU 16 3HD2 LEU 16 8.462 -7.528 3.439 121 H HIS 17 H HIS 17 9.505 -3.790 -1.749 122 HA HIS 17 HA HIS 17 10.868 -5.241 -3.785 123 1HB HIS 17 1HB HIS 17 10.127 -2.292 -3.716 124 2HB HIS 17 2HB HIS 17 10.546 -3.234 -5.148 125 HD1 HIS 17 HD1 HIS 17 8.652 -5.731 -3.864 126 HD2 HIS 17 HD2 HIS 17 7.590 -1.835 -4.982 127 HE1 HIS 17 HE1 HIS 17 6.151 -5.726 -4.309 128 H LYS 18 H LYS 18 11.833 -2.415 -1.806 129 HA LYS 18 HA LYS 18 14.196 -1.775 -3.143 130 1HB LYS 18 1HB LYS 18 13.026 -0.302 -1.551 131 2HB LYS 18 2HB LYS 18 13.432 -1.381 -0.223 132 1HG LYS 18 1HG LYS 18 14.892 0.552 -0.217 133 2HG LYS 18 2HG LYS 18 15.814 -0.921 -0.483 134 1HD LYS 18 1HD LYS 18 16.613 0.917 -1.894 135 2HD LYS 18 2HD LYS 18 16.031 -0.431 -2.867 136 1HE LYS 18 1HE LYS 18 15.354 1.742 -3.802 137 2HE LYS 18 2HE LYS 18 13.940 0.780 -3.361 138 1HZ LYS 18 1HZ LYS 18 15.115 2.942 -1.757 139 2HZ LYS 18 2HZ LYS 18 13.747 3.051 -2.671 140 3HZ LYS 18 3HZ LYS 18 13.779 2.064 -1.352 141 H LEU 19 H LEU 19 13.785 -3.796 -0.166 142 HA LEU 19 HA LEU 19 16.577 -4.471 -0.062 143 1HB LEU 19 1HB LEU 19 16.018 -5.904 1.772 144 2HB LEU 19 2HB LEU 19 15.221 -4.341 1.899 145 HG LEU 19 HG LEU 19 13.173 -5.650 0.785 146 1HD1 LEU 19 1HD1 LEU 19 14.371 -7.845 0.535 147 2HD1 LEU 19 2HD1 LEU 19 14.654 -7.862 2.283 148 3HD1 LEU 19 3HD1 LEU 19 13.002 -7.954 1.643 149 1HD2 LEU 19 1HD2 LEU 19 13.979 -5.894 3.709 150 2HD2 LEU 19 2HD2 LEU 19 13.142 -4.514 2.968 151 3HD2 LEU 19 3HD2 LEU 19 12.334 -6.086 3.068 152 H GLN 20 H GLN 20 13.789 -5.953 -1.680 153 HA GLN 20 HA GLN 20 14.948 -8.506 -2.166 154 1HB GLN 20 1HB GLN 20 12.606 -8.156 -2.349 155 2HB GLN 20 2HB GLN 20 12.783 -6.933 -3.609 156 1HG GLN 20 1HG GLN 20 13.659 -9.840 -3.922 157 2HG GLN 20 2HG GLN 20 12.034 -9.269 -4.315 158 1HE2 GLN 20 2HE2 GLN 20 12.134 -7.070 -5.723 159 2HE2 GLN 20 1HE2 GLN 20 13.145 -7.220 -7.144 160 H THR 21 H THR 21 14.824 -5.530 -4.232 161 HA THR 21 HA THR 21 16.491 -6.756 -6.246 162 HB THR 21 HB THR 21 14.716 -5.061 -6.692 163 HG1 THR 21 HG1 THR 21 17.344 -4.529 -7.596 164 1HG2 THR 21 1HG2 THR 21 15.360 -3.392 -4.893 165 2HG2 THR 21 2HG2 THR 21 16.808 -3.008 -5.846 166 3HG2 THR 21 3HG2 THR 21 15.199 -2.702 -6.515 167 H TYR 22 H TYR 22 17.051 -4.623 -3.487 168 HA TYR 22 HA TYR 22 18.779 -3.581 -2.613 169 1HB TYR 22 1HB TYR 22 20.853 -4.791 -2.266 170 2HB TYR 22 2HB TYR 22 19.382 -5.612 -1.785 171 HD1 TYR 22 HD1 TYR 22 22.297 -5.731 -4.041 172 HD2 TYR 22 HD2 TYR 22 18.653 -7.675 -2.822 173 HE1 TYR 22 HE1 TYR 22 22.979 -7.769 -5.261 174 HE2 TYR 22 HE2 TYR 22 19.322 -9.710 -4.066 175 HH TYR 22 HH TYR 22 22.412 -9.914 -5.874 176 HA PRO 23 HA PRO 23 20.336 -1.660 -6.493 177 1HB PRO 23 1HB PRO 23 20.371 0.945 -5.635 178 2HB PRO 23 2HB PRO 23 18.906 0.110 -6.225 179 1HG PRO 23 1HG PRO 23 19.764 0.521 -3.359 180 2HG PRO 23 2HG PRO 23 18.152 0.795 -4.077 181 1HD PRO 23 1HD PRO 23 18.782 -1.460 -2.720 182 2HD PRO 23 2HD PRO 23 17.698 -1.536 -4.142 183 H ARG 24 H ARG 24 21.345 -0.967 -3.130 184 HA ARG 24 HA ARG 24 23.309 -1.043 -2.077 185 1HB ARG 24 1HB ARG 24 23.100 -3.335 -3.024 186 2HB ARG 24 2HB ARG 24 24.158 -2.868 -4.364 187 1HG ARG 24 1HG ARG 24 25.926 -2.249 -2.654 188 2HG ARG 24 2HG ARG 24 24.853 -2.864 -1.393 189 1HD ARG 24 1HD ARG 24 26.037 -4.425 -3.736 190 2HD ARG 24 2HD ARG 24 26.550 -4.529 -2.052 191 HE ARG 24 HE ARG 24 24.360 -5.894 -3.322 192 1HH1 ARG 24 1HH2 ARG 24 25.333 -4.543 -0.173 193 2HH1 ARG 24 2HH2 ARG 24 24.326 -5.650 0.729 194 1HH2 ARG 24 1HH1 ARG 24 23.087 -7.335 -2.106 195 2HH2 ARG 24 2HH1 ARG 24 23.057 -7.228 -0.362 196 H THR 25 H THR 25 23.724 1.219 -2.402 197 HA THR 25 HA THR 25 25.657 1.978 -4.500 198 HB THR 25 HB THR 25 24.455 3.718 -2.318 199 HG1 THR 25 HG1 THR 25 22.802 2.756 -3.507 200 1HG2 THR 25 1HG2 THR 25 25.541 4.336 -5.113 201 2HG2 THR 25 2HG2 THR 25 24.825 5.510 -3.992 202 3HG2 THR 25 3HG2 THR 25 26.366 4.740 -3.595 203 H ASP 26 H ASP 26 26.743 0.037 -3.015 204 HA ASP 26 HA ASP 26 29.152 1.124 -2.024 205 1HB ASP 26 1HB ASP 26 27.833 1.674 0.012 206 2HB ASP 26 2HB ASP 26 27.257 0.008 0.101 207 H VAL 27 H VAL 27 29.321 -0.395 -3.913 208 HA VAL 27 HA VAL 27 28.883 -3.242 -3.377 209 HB VAL 27 HB VAL 27 30.039 -1.864 -5.829 210 1HG1 VAL 27 1HG1 VAL 27 30.580 -4.302 -5.660 211 2HG1 VAL 27 2HG1 VAL 27 28.856 -4.652 -5.421 212 3HG1 VAL 27 3HG1 VAL 27 29.425 -3.973 -6.958 213 1HG2 VAL 27 1HG2 VAL 27 27.184 -2.715 -5.184 214 2HG2 VAL 27 2HG2 VAL 27 27.762 -1.057 -5.459 215 3HG2 VAL 27 3HG2 VAL 27 27.764 -2.221 -6.787 216 H GLY 28 H GLY 28 30.360 -3.684 -1.683 217 1HA GLY 28 1HA GLY 28 33.224 -3.114 -1.982 218 2HA GLY 28 2HA GLY 28 32.425 -3.979 -0.668 219 H ALA 29 H ALA 29 32.562 -6.188 -0.656 220 HA ALA 29 HA ALA 29 33.732 -7.637 -2.964 221 1HB ALA 29 1HB ALA 29 32.990 -8.526 -0.145 222 2HB ALA 29 2HB ALA 29 33.810 -9.516 -1.375 223 3HB ALA 29 3HB ALA 29 34.610 -8.077 -0.716 224 H GLY 30 H GLY 30 31.598 -6.744 -4.019 225 1HA GLY 30 1HA GLY 30 29.495 -7.134 -4.870 226 2HA GLY 30 2HA GLY 30 29.418 -8.702 -4.041 227 H THR 31 H THR 31 28.703 -8.782 -1.879 228 HA THR 31 HA THR 31 27.281 -6.515 -0.727 229 HB THR 31 HB THR 31 27.948 -9.293 0.320 230 HG1 THR 31 HG1 THR 31 26.514 -9.204 -1.448 231 1HG2 THR 31 1HG2 THR 31 26.029 -7.206 1.449 232 2HG2 THR 31 2HG2 THR 31 26.205 -8.878 2.010 233 3HG2 THR 31 3HG2 THR 31 27.545 -7.739 2.213 234 HA PRO 32 HA PRO 32 31.212 -5.130 0.982 235 1HB PRO 32 1HB PRO 32 30.422 -3.011 2.495 236 2HB PRO 32 2HB PRO 32 30.275 -3.004 0.714 237 1HG PRO 32 1HG PRO 32 28.126 -3.730 2.730 238 2HG PRO 32 2HG PRO 32 27.999 -2.552 1.392 239 1HD PRO 32 1HD PRO 32 27.127 -5.104 1.128 240 2HD PRO 32 2HD PRO 32 27.945 -4.276 -0.233 241 H1 NAG 33 H1 NAG 33 -3.602 8.141 2.393 242 H2 NAG 33 H2 NAG 33 -2.506 10.089 4.461 243 H3 NAG 33 H3 NAG 33 -1.857 9.493 1.548 244 H4 NAG 33 H4 NAG 33 -0.203 9.176 4.078 245 H5 NAG 33 H5 NAG 33 -1.422 7.036 2.288 246 1H6 NAG 33 1H6 NAG 33 0.081 6.969 4.947 247 2H6 NAG 33 2H6 NAG 33 0.557 6.197 3.416 248 1H8 NAG 33 1H8 NAG 33 -6.104 12.081 2.371 249 2H8 NAG 33 2H8 NAG 33 -5.925 13.243 3.703 250 3H8 NAG 33 3H8 NAG 33 -4.800 13.290 2.328 251 HN2 NAG 33 HN2 NAG 33 -3.842 10.909 1.911 252 HO3 NAG 33 HO3 NAG 33 -0.680 11.383 3.367 253 HO6 NAG 33 HO6 NAG 33 -1.713 5.569 5.002 254 H1 NAG 34 H1 NAG 34 2.002 7.929 3.406 255 H2 NAG 34 H2 NAG 34 2.743 9.511 0.893 256 H3 NAG 34 H3 NAG 34 4.475 7.844 2.770 257 H4 NAG 34 H4 NAG 34 4.341 10.841 2.276 258 H5 NAG 34 H5 NAG 34 3.431 9.212 4.696 259 1H6 NAG 34 1H6 NAG 34 3.342 12.212 4.138 260 2H6 NAG 34 2H6 NAG 34 4.363 11.398 5.350 261 1H8 NAG 34 1H8 NAG 34 3.291 5.292 -0.739 262 2H8 NAG 34 2H8 NAG 34 2.846 4.118 0.511 263 3H8 NAG 34 3H8 NAG 34 1.588 5.104 -0.266 264 HN2 NAG 34 HN2 NAG 34 2.485 7.593 -0.244 265 HO3 NAG 34 HO3 NAG 34 6.145 8.796 1.446 266 HO6 NAG 34 HO6 NAG 34 2.436 12.240 6.246 267 H1 MAN 35 H1 MAN 35 5.987 12.029 3.482 268 H2 MAN 35 H2 MAN 35 7.428 11.158 5.308 269 H3 MAN 35 H3 MAN 35 8.035 13.196 4.171 270 H4 MAN 35 H4 MAN 35 9.629 11.448 2.267 271 H5 MAN 35 H5 MAN 35 7.096 13.078 1.731 272 1H6 MAN 35 1H6 MAN 35 7.280 11.748 -0.482 273 2H6 MAN 35 2H6 MAN 35 8.953 11.385 0.029 274 HO2 MAN 35 HO2 MAN 35 8.780 9.818 3.160 275 HO4 MAN 35 HO4 MAN 35 10.064 13.432 1.261 276 H1 MAN 36 H1 MAN 36 9.094 12.347 -2.031 277 H2 MAN 36 H2 MAN 36 11.075 12.964 -0.618 278 H3 MAN 36 H3 MAN 36 10.237 15.144 0.115 279 H4 MAN 36 H4 MAN 36 10.692 15.989 -2.760 280 H5 MAN 36 H5 MAN 36 8.187 15.724 -1.034 281 1H6 MAN 36 1H6 MAN 36 8.204 17.605 -2.877 282 2H6 MAN 36 2H6 MAN 36 6.838 16.514 -2.647 283 HO2 MAN 36 HO2 MAN 36 12.310 13.751 -2.428 284 HO4 MAN 36 HO4 MAN 36 9.781 17.414 -0.446 285 H1 MAN 37 H1 MAN 37 9.066 13.243 6.380 286 H2 MAN 37 H2 MAN 37 9.332 14.800 4.341 287 H3 MAN 37 H3 MAN 37 11.530 14.157 3.647 288 H4 MAN 37 H4 MAN 37 12.553 15.246 6.287 289 H5 MAN 37 H5 MAN 37 12.392 12.392 5.192 290 1H6 MAN 37 1H6 MAN 37 14.404 12.733 6.577 291 2H6 MAN 37 2H6 MAN 37 13.208 11.707 7.398 292 HO3 MAN 37 HO3 MAN 37 11.544 16.804 4.741 293 HO4 MAN 37 HO4 MAN 37 13.819 14.005 4.030 294 HO6 MAN 37 HO6 MAN 37 14.081 13.323 8.773 295 H1 MAN 38 H1 MAN 38 9.827 16.975 -4.315 296 H2 MAN 38 H2 MAN 38 8.525 17.806 -6.276 297 H3 MAN 38 H3 MAN 38 7.325 15.789 -6.869 298 H4 MAN 38 H4 MAN 38 10.030 14.600 -7.609 299 H5 MAN 38 H5 MAN 38 8.135 13.907 -5.308 300 1H6 MAN 38 1H6 MAN 38 10.020 12.464 -4.554 301 2H6 MAN 38 2H6 MAN 38 10.848 12.763 -6.100 302 HO2 MAN 38 HO2 MAN 38 10.844 17.752 -6.234 303 HO3 MAN 38 HO3 MAN 38 7.857 15.752 -9.124 304 HO4 MAN 38 HO4 MAN 38 8.211 13.928 -8.873 305 HO6 MAN 38 HO6 MAN 38 9.619 10.821 -6.081 306 H1 MAN 39 H1 MAN 39 11.778 16.213 1.255 307 H2 MAN 39 H2 MAN 39 13.895 17.157 0.284 308 H3 MAN 39 H3 MAN 39 14.840 15.138 -0.673 309 H4 MAN 39 H4 MAN 39 15.133 14.136 2.191 310 H5 MAN 39 H5 MAN 39 13.316 13.167 -0.067 311 1H6 MAN 39 1H6 MAN 39 13.545 12.275 2.842 312 2H6 MAN 39 2H6 MAN 39 14.098 11.347 1.426 313 HO2 MAN 39 HO2 MAN 39 14.046 15.796 2.801 314 HO3 MAN 39 HO3 MAN 39 16.290 16.763 0.136 315 HO4 MAN 39 HO4 MAN 39 16.766 13.482 0.676 316 HO6 MAN 39 HO6 MAN 39 12.001 10.743 2.137 317 H1 MAN 40 H1 MAN 40 9.393 17.284 4.949 318 H2 MAN 40 H2 MAN 40 9.855 17.989 7.323 319 H3 MAN 40 H3 MAN 40 8.731 16.191 8.498 320 H4 MAN 40 H4 MAN 40 6.121 17.298 7.378 321 H5 MAN 40 H5 MAN 40 7.582 14.691 6.748 322 1H6 MAN 40 1H6 MAN 40 5.879 14.533 4.907 323 2H6 MAN 40 2H6 MAN 40 4.981 15.861 5.679 324 HO2 MAN 40 HO2 MAN 40 7.271 18.603 6.244 325 HO3 MAN 40 HO3 MAN 40 7.375 18.688 8.874 326 HO4 MAN 40 HO4 MAN 40 6.049 16.339 9.491 327 HO6 MAN 40 HO6 MAN 40 4.245 13.769 6.300 328 1HN NH2 41 1HN NH2 41 31.815 -5.922 4.412 329 2HN NH2 41 2HN NH2 41 32.406 -5.064 3.005 Start of MODEL 9 1 1H CYS 1 1H CYS 1 -3.355 8.428 -1.926 2 2H CYS 1 2H CYS 1 -2.692 9.576 -0.945 3 3H CYS 1 3H CYS 1 -1.733 8.424 -1.632 4 HA CYS 1 HA CYS 1 -2.792 6.705 -0.415 5 1HB CYS 1 1HB CYS 1 -0.783 7.808 0.481 6 2HB CYS 1 2HB CYS 1 -1.793 8.979 1.323 7 H SER 2 H SER 2 -5.110 7.118 -1.114 8 HA SER 2 HA SER 2 -6.898 8.351 0.817 9 1HB SER 2 1HB SER 2 -8.628 7.005 -0.371 10 2HB SER 2 2HB SER 2 -7.652 8.010 -1.462 11 HG SER 2 HG SER 2 -7.918 5.851 -2.209 12 H ASN 3 H ASN 3 -7.953 7.326 2.497 13 HA ASN 3 HA ASN 3 -7.903 6.265 4.437 14 1HB ASN 3 1HB ASN 3 -8.345 3.900 4.476 15 2HB ASN 3 2HB ASN 3 -9.213 4.667 3.158 16 1HD2 ASN 3 1HD2 ASN 3 -8.867 4.018 1.072 17 H LEU 4 H LEU 4 -6.620 4.001 5.486 18 HA LEU 4 HA LEU 4 -3.744 4.326 5.056 19 1HB LEU 4 1HB LEU 4 -3.289 4.814 7.405 20 2HB LEU 4 2HB LEU 4 -4.082 6.148 6.587 21 HG LEU 4 HG LEU 4 -5.808 4.217 8.165 22 1HD1 LEU 4 1HD1 LEU 4 -4.122 6.447 9.370 23 2HD1 LEU 4 2HD1 LEU 4 -5.392 5.531 10.210 24 3HD1 LEU 4 3HD1 LEU 4 -3.923 4.705 9.665 25 1HD2 LEU 4 1HD2 LEU 4 -5.906 7.234 7.701 26 2HD2 LEU 4 2HD2 LEU 4 -6.946 6.031 6.913 27 3HD2 LEU 4 3HD2 LEU 4 -7.072 6.294 8.651 28 H SER 5 H SER 5 -5.003 2.218 4.272 29 HA SER 5 HA SER 5 -4.325 0.098 6.249 30 1HB SER 5 1HB SER 5 -6.734 0.431 6.438 31 2HB SER 5 2HB SER 5 -6.925 0.353 4.679 32 HG SER 5 HG SER 5 -7.372 -1.641 5.702 33 H THR 6 H THR 6 -5.644 0.449 2.903 34 HA THR 6 HA THR 6 -3.865 -1.616 1.886 35 HB THR 6 HB THR 6 -5.724 0.302 0.473 36 HG1 THR 6 HG1 THR 6 -7.043 -1.591 0.436 37 1HG2 THR 6 1HG2 THR 6 -4.326 -2.212 -0.513 38 2HG2 THR 6 2HG2 THR 6 -5.641 -1.387 -1.371 39 3HG2 THR 6 3HG2 THR 6 -4.100 -0.554 -1.126 40 H CYS 7 H CYS 7 -3.982 1.968 1.936 41 HA CYS 7 HA CYS 7 -1.717 2.491 0.289 42 1HB CYS 7 1HB CYS 7 -3.136 4.312 0.947 43 2HB CYS 7 2HB CYS 7 -2.915 3.948 2.664 44 H VAL 8 H VAL 8 -2.008 1.950 3.842 45 HA VAL 8 HA VAL 8 0.751 2.151 4.439 46 HB VAL 8 HB VAL 8 -1.554 0.765 5.863 47 1HG1 VAL 8 1HG1 VAL 8 1.286 1.293 6.846 48 2HG1 VAL 8 2HG1 VAL 8 -0.081 0.840 7.885 49 3HG1 VAL 8 3HG1 VAL 8 0.502 -0.294 6.664 50 1HG2 VAL 8 1HG2 VAL 8 -1.697 3.251 5.632 51 2HG2 VAL 8 2HG2 VAL 8 -1.455 2.754 7.314 52 3HG2 VAL 8 3HG2 VAL 8 -0.095 3.400 6.375 53 H LEU 9 H LEU 9 -1.279 -0.749 3.731 54 HA LEU 9 HA LEU 9 0.705 -2.702 4.024 55 1HB LEU 9 1HB LEU 9 -1.677 -3.192 3.825 56 2HB LEU 9 2HB LEU 9 -1.704 -2.543 2.180 57 HG LEU 9 HG LEU 9 -0.227 -4.359 1.409 58 1HD1 LEU 9 1HD1 LEU 9 -0.467 -5.384 4.277 59 2HD1 LEU 9 2HD1 LEU 9 0.165 -6.324 2.910 60 3HD1 LEU 9 3HD1 LEU 9 1.032 -4.887 3.459 61 1HD2 LEU 9 1HD2 LEU 9 -2.678 -4.599 1.312 62 2HD2 LEU 9 2HD2 LEU 9 -1.889 -6.163 1.585 63 3HD2 LEU 9 3HD2 LEU 9 -2.680 -5.322 2.936 64 H GLY 10 H GLY 10 -0.178 -0.693 1.182 65 1HA GLY 10 1HA GLY 10 1.642 -1.808 -0.695 66 2HA GLY 10 2HA GLY 10 0.911 -0.197 -0.741 67 H LYS 11 H LYS 11 1.996 0.785 1.765 68 HA LYS 11 HA LYS 11 4.260 1.990 0.684 69 1HB LYS 11 1HB LYS 11 2.724 2.996 2.346 70 2HB LYS 11 2HB LYS 11 3.372 1.929 3.589 71 1HG LYS 11 1HG LYS 11 4.346 4.070 3.833 72 2HG LYS 11 2HG LYS 11 5.620 2.976 3.311 73 1HD LYS 11 1HD LYS 11 4.135 4.510 1.175 74 2HD LYS 11 2HD LYS 11 5.143 5.458 2.265 75 1HE LYS 11 1HE LYS 11 6.197 3.117 0.621 76 2HE LYS 11 2HE LYS 11 6.313 4.824 0.184 77 1HZ LYS 11 1HZ LYS 11 7.547 5.203 2.181 78 2HZ LYS 11 2HZ LYS 11 7.471 3.604 2.581 79 3HZ LYS 11 3HZ LYS 11 8.283 4.077 1.228 80 H LEU 12 H LEU 12 4.246 -0.149 3.646 81 HA LEU 12 HA LEU 12 7.105 -0.397 3.526 82 1HB LEU 12 1HB LEU 12 6.796 -2.213 5.230 83 2HB LEU 12 2HB LEU 12 6.444 -0.553 5.658 84 HG LEU 12 HG LEU 12 4.961 -2.478 6.491 85 1HD1 LEU 12 1HD2 LEU 12 3.824 0.147 5.502 86 2HD1 LEU 12 2HD2 LEU 12 2.987 -0.977 6.592 87 3HD1 LEU 12 3HD2 LEU 12 4.517 -0.234 7.079 88 1HD2 LEU 12 1HD1 LEU 12 4.439 -3.526 4.340 89 2HD2 LEU 12 2HD1 LEU 12 2.999 -3.049 5.253 90 3HD2 LEU 12 3HD1 LEU 12 3.518 -2.074 3.875 91 H SER 13 H SER 13 4.518 -2.308 2.044 92 HA SER 13 HA SER 13 6.104 -4.582 1.380 93 1HB SER 13 1HB SER 13 3.686 -4.578 1.128 94 2HB SER 13 2HB SER 13 3.783 -3.316 -0.127 95 HG SER 13 HG SER 13 5.012 -4.798 -1.365 96 H GLN 14 H GLN 14 5.623 -1.415 -0.273 97 HA GLN 14 HA GLN 14 7.232 -1.982 -2.540 98 1HB GLN 14 1HB GLN 14 5.616 -0.133 -2.413 99 2HB GLN 14 2HB GLN 14 6.645 0.701 -1.230 100 1HG GLN 14 1HG GLN 14 8.475 0.814 -2.912 101 2HG GLN 14 2HG GLN 14 7.453 -0.057 -4.070 102 1HE2 GLN 14 2HE2 GLN 14 8.250 2.089 -5.191 103 2HE2 GLN 14 1HE2 GLN 14 7.120 3.422 -5.107 104 H GLU 15 H GLU 15 8.033 -0.426 0.628 105 HA GLU 15 HA GLU 15 10.729 0.175 0.103 106 1HB GLU 15 1HB GLU 15 9.344 -0.608 2.695 107 2HB GLU 15 2HB GLU 15 11.005 -0.006 2.600 108 1HG GLU 15 1HG GLU 15 10.267 2.099 1.626 109 2HG GLU 15 2HG GLU 15 8.596 1.534 1.549 110 H LEU 16 H LEU 16 9.355 -2.806 1.592 111 HA LEU 16 HA LEU 16 11.768 -4.249 1.836 112 1HB LEU 16 1HB LEU 16 8.890 -5.128 1.460 113 2HB LEU 16 2HB LEU 16 10.198 -6.262 1.806 114 HG LEU 16 HG LEU 16 9.582 -3.902 3.636 115 1HD1 LEU 16 1HD1 LEU 16 7.576 -5.333 3.451 116 2HD1 LEU 16 2HD1 LEU 16 8.560 -6.767 3.812 117 3HD1 LEU 16 3HD1 LEU 16 8.340 -5.501 5.040 118 1HD2 LEU 16 1HD2 LEU 16 11.104 -6.512 4.060 119 2HD2 LEU 16 2HD2 LEU 16 11.822 -4.890 3.961 120 3HD2 LEU 16 3HD2 LEU 16 10.761 -5.301 5.311 121 H HIS 17 H HIS 17 9.492 -4.007 -0.929 122 HA HIS 17 HA HIS 17 10.768 -5.990 -2.530 123 1HB HIS 17 1HB HIS 17 8.469 -5.288 -2.897 124 2HB HIS 17 2HB HIS 17 8.994 -3.645 -3.286 125 HD1 HIS 17 HD1 HIS 17 9.651 -7.204 -4.589 126 HD2 HIS 17 HD2 HIS 17 9.373 -3.256 -5.970 127 HE1 HIS 17 HE1 HIS 17 9.932 -7.262 -7.115 128 H LYS 18 H LYS 18 11.384 -2.497 -2.095 129 HA LYS 18 HA LYS 18 13.156 -2.289 -4.382 130 1HB LYS 18 1HB LYS 18 12.601 -0.494 -1.997 131 2HB LYS 18 2HB LYS 18 13.741 -0.074 -3.278 132 1HG LYS 18 1HG LYS 18 10.823 -0.735 -3.837 133 2HG LYS 18 2HG LYS 18 11.403 0.896 -3.471 134 1HD LYS 18 1HD LYS 18 12.950 0.769 -5.417 135 2HD LYS 18 2HD LYS 18 12.285 -0.820 -5.838 136 1HE LYS 18 1HE LYS 18 10.684 1.771 -5.668 137 2HE LYS 18 2HE LYS 18 11.273 1.015 -7.159 138 1HZ LYS 18 1HZ LYS 18 9.946 -0.899 -6.648 139 2HZ LYS 18 2HZ LYS 18 9.372 -0.184 -5.277 140 3HZ LYS 18 3HZ LYS 18 9.015 0.459 -6.751 141 H LEU 19 H LEU 19 13.740 -2.257 -0.801 142 HA LEU 19 HA LEU 19 16.566 -2.317 -1.129 143 1HB LEU 19 1HB LEU 19 16.727 -2.511 1.230 144 2HB LEU 19 2HB LEU 19 15.466 -1.370 0.787 145 HG LEU 19 HG LEU 19 13.913 -3.566 1.122 146 1HD1 LEU 19 1HD1 LEU 19 15.881 -5.017 1.790 147 2HD1 LEU 19 2HD1 LEU 19 16.172 -3.926 3.148 148 3HD1 LEU 19 3HD1 LEU 19 14.665 -4.858 3.063 149 1HD2 LEU 19 1HD2 LEU 19 13.638 -1.376 2.255 150 2HD2 LEU 19 2HD2 LEU 19 13.430 -2.725 3.385 151 3HD2 LEU 19 3HD2 LEU 19 14.945 -1.797 3.378 152 H GLN 20 H GLN 20 14.221 -4.908 -0.497 153 HA GLN 20 HA GLN 20 14.524 -7.181 -0.287 154 1HB GLN 20 1HB GLN 20 13.642 -6.336 -2.455 155 2HB GLN 20 2HB GLN 20 15.230 -6.593 -3.180 156 1HG GLN 20 1HG GLN 20 15.008 -9.050 -2.544 157 2HG GLN 20 2HG GLN 20 13.392 -8.689 -1.924 158 1HE2 GLN 20 2HE2 GLN 20 11.989 -7.364 -3.635 159 2HE2 GLN 20 1HE2 GLN 20 12.016 -8.026 -5.254 160 H THR 21 H THR 21 16.597 -6.814 1.080 161 HA THR 21 HA THR 21 18.617 -7.515 1.730 162 HB THR 21 HB THR 21 18.135 -9.865 -0.146 163 HG1 THR 21 HG1 THR 21 16.847 -10.651 1.543 164 1HG2 THR 21 1HG2 THR 21 19.387 -9.651 2.634 165 2HG2 THR 21 2HG2 THR 21 19.067 -11.164 1.766 166 3HG2 THR 21 3HG2 THR 21 20.262 -10.030 1.134 167 H TYR 22 H TYR 22 18.952 -5.539 -0.124 168 HA TYR 22 HA TYR 22 21.382 -6.397 -1.625 169 1HB TYR 22 1HB TYR 22 19.789 -3.893 -2.156 170 2HB TYR 22 2HB TYR 22 21.136 -4.545 -3.066 171 HD1 TYR 22 HD1 TYR 22 20.421 -7.429 -3.386 172 HD2 TYR 22 HD2 TYR 22 18.032 -3.849 -3.723 173 HE1 TYR 22 HE1 TYR 22 18.807 -8.635 -4.807 174 HE2 TYR 22 HE2 TYR 22 16.425 -5.063 -5.156 175 HH TYR 22 HH TYR 22 15.842 -7.082 -6.094 176 HA PRO 23 HA PRO 23 22.741 -2.522 0.949 177 1HB PRO 23 1HB PRO 23 20.876 -2.890 3.298 178 2HB PRO 23 2HB PRO 23 21.612 -1.390 2.669 179 1HG PRO 23 1HG PRO 23 19.025 -1.960 2.124 180 2HG PRO 23 2HG PRO 23 20.089 -1.356 0.816 181 1HD PRO 23 1HD PRO 23 19.345 -4.228 1.426 182 2HD PRO 23 2HD PRO 23 19.277 -3.351 -0.131 183 H ARG 24 H ARG 24 21.212 -5.130 2.881 184 HA ARG 24 HA ARG 24 23.868 -6.170 3.769 185 1HB ARG 24 1HB ARG 24 21.024 -6.770 4.690 186 2HB ARG 24 2HB ARG 24 22.488 -7.599 5.254 187 1HG ARG 24 1HG ARG 24 23.389 -5.440 6.090 188 2HG ARG 24 2HG ARG 24 21.904 -4.618 5.563 189 1HD ARG 24 1HD ARG 24 20.567 -6.072 7.054 190 2HD ARG 24 2HD ARG 24 22.053 -6.888 7.590 191 HE ARG 24 HE ARG 24 22.381 -4.104 7.978 192 1HH1 ARG 24 1HH2 ARG 24 20.433 -6.777 9.291 193 2HH1 ARG 24 2HH2 ARG 24 20.272 -6.034 10.865 194 1HH2 ARG 24 1HH1 ARG 24 22.151 -3.162 10.044 195 2HH2 ARG 24 2HH1 ARG 24 21.245 -3.985 11.293 196 H THR 25 H THR 25 24.665 -7.542 2.252 197 HA THR 25 HA THR 25 22.905 -8.987 0.398 198 HB THR 25 HB THR 25 25.054 -9.699 -0.607 199 HG1 THR 25 HG1 THR 25 26.949 -8.732 0.223 200 1HG2 THR 25 1HG2 THR 25 23.959 -7.572 -1.298 201 2HG2 THR 25 2HG2 THR 25 24.930 -6.698 -0.089 202 3HG2 THR 25 3HG2 THR 25 25.726 -7.517 -1.445 203 H ASP 26 H ASP 26 22.046 -9.924 2.644 204 HA ASP 26 HA ASP 26 23.552 -12.121 3.762 205 1HB ASP 26 1HB ASP 26 21.921 -10.829 5.068 206 2HB ASP 26 2HB ASP 26 20.617 -11.346 3.991 207 H VAL 27 H VAL 27 23.197 -14.322 3.493 208 HA VAL 27 HA VAL 27 21.203 -15.297 1.580 209 HB VAL 27 HB VAL 27 23.127 -14.799 0.184 210 1HG1 VAL 27 1HG1 VAL 27 24.967 -15.043 1.820 211 2HG1 VAL 27 2HG1 VAL 27 24.769 -16.807 1.778 212 3HG1 VAL 27 3HG1 VAL 27 25.244 -15.933 0.318 213 1HG2 VAL 27 1HG2 VAL 27 21.655 -16.679 -0.389 214 2HG2 VAL 27 2HG2 VAL 27 23.310 -16.894 -0.977 215 3HG2 VAL 27 3HG2 VAL 27 22.753 -17.806 0.432 216 H GLY 28 H GLY 28 20.755 -15.456 4.083 217 1HA GLY 28 1HA GLY 28 21.809 -17.825 5.416 218 2HA GLY 28 2HA GLY 28 20.433 -16.818 5.895 219 H ALA 29 H ALA 29 21.483 -19.304 3.596 220 HA ALA 29 HA ALA 29 20.461 -20.785 2.267 221 1HB ALA 29 1HB ALA 29 19.622 -21.733 4.393 222 2HB ALA 29 2HB ALA 29 18.156 -20.740 4.264 223 3HB ALA 29 3HB ALA 29 18.497 -21.985 3.048 224 H GLY 30 H GLY 30 20.387 -18.186 1.451 225 1HA GLY 30 1HA GLY 30 17.693 -17.408 0.586 226 2HA GLY 30 2HA GLY 30 19.221 -16.571 0.292 227 H THR 31 H THR 31 17.676 -19.718 -0.492 228 HA THR 31 HA THR 31 19.116 -20.220 -2.855 229 HB THR 31 HB THR 31 16.430 -21.300 -1.928 230 HG1 THR 31 HG1 THR 31 19.082 -22.252 -1.754 231 1HG2 THR 31 1HG2 THR 31 18.346 -22.296 -4.086 232 2HG2 THR 31 2HG2 THR 31 16.952 -23.192 -3.447 233 3HG2 THR 31 3HG2 THR 31 16.694 -21.694 -4.357 234 HA PRO 32 HA PRO 32 15.646 -18.175 -5.461 235 1HB PRO 32 1HB PRO 32 13.716 -16.637 -4.277 236 2HB PRO 32 2HB PRO 32 13.546 -18.395 -4.549 237 1HG PRO 32 1HG PRO 32 14.438 -17.011 -2.004 238 2HG PRO 32 2HG PRO 32 13.182 -18.269 -2.188 239 1HD PRO 32 1HD PRO 32 15.676 -18.921 -1.430 240 2HD PRO 32 2HD PRO 32 14.790 -19.946 -2.597 241 H1 NAG 33 H1 NAG 33 -6.668 2.112 0.497 242 H2 NAG 33 H2 NAG 33 -9.647 1.718 -0.090 243 H3 NAG 33 H3 NAG 33 -7.352 -0.042 -0.993 244 H4 NAG 33 H4 NAG 33 -9.092 1.843 -2.618 245 H5 NAG 33 H5 NAG 33 -6.150 1.972 -1.803 246 1H6 NAG 33 1H6 NAG 33 -6.423 2.784 -4.102 247 2H6 NAG 33 2H6 NAG 33 -6.089 4.117 -2.988 248 1H8 NAG 33 1H8 NAG 33 -8.403 -0.974 3.331 249 2H8 NAG 33 2H8 NAG 33 -9.547 -0.037 4.318 250 3H8 NAG 33 3H8 NAG 33 -10.146 -1.282 3.200 251 HN2 NAG 33 HN2 NAG 33 -7.929 -0.280 1.271 252 HO3 NAG 33 HO3 NAG 33 -9.398 -1.055 -0.611 253 HO6 NAG 33 HO6 NAG 33 -7.807 4.576 -4.449 254 H1 NAG 34 H1 NAG 34 -8.895 1.471 -4.927 255 H2 NAG 34 H2 NAG 34 -7.533 -1.228 -5.407 256 H3 NAG 34 H3 NAG 34 -9.122 0.482 -7.368 257 H4 NAG 34 H4 NAG 34 -9.799 -2.179 -6.056 258 H5 NAG 34 H5 NAG 34 -10.961 0.595 -5.574 259 1H6 NAG 34 1H6 NAG 34 -11.636 -2.117 -4.347 260 2H6 NAG 34 2H6 NAG 34 -12.684 -1.168 -5.431 261 1H8 NAG 34 1H8 NAG 34 -4.627 2.274 -6.243 262 2H8 NAG 34 2H8 NAG 34 -4.852 1.642 -7.890 263 3H8 NAG 34 3H8 NAG 34 -5.386 3.288 -7.488 264 HN2 NAG 34 HN2 NAG 34 -5.787 -0.013 -6.144 265 HO3 NAG 34 HO3 NAG 34 -7.397 -0.800 -8.250 266 HO6 NAG 34 HO6 NAG 34 -13.177 -0.849 -3.216 267 H1 MAN 35 H1 MAN 35 -10.174 -1.953 -9.200 268 H2 MAN 35 H2 MAN 35 -9.700 -3.659 -7.475 269 H3 MAN 35 H3 MAN 35 -9.846 -4.403 -9.744 270 H4 MAN 35 H4 MAN 35 -12.817 -4.863 -9.274 271 H5 MAN 35 H5 MAN 35 -11.388 -2.788 -11.008 272 1H6 MAN 35 1H6 MAN 35 -14.360 -2.886 -10.372 273 2H6 MAN 35 2H6 MAN 35 -13.706 -3.777 -11.733 274 HO2 MAN 35 HO2 MAN 35 -12.554 -3.947 -7.394 275 HO4 MAN 35 HO4 MAN 35 -12.729 -5.437 -11.484 276 H1 MAN 36 H1 MAN 36 -12.321 -0.537 -10.809 277 H2 MAN 36 H2 MAN 36 -14.424 -1.004 -9.464 278 H3 MAN 36 H3 MAN 36 -16.042 -0.959 -11.311 279 H4 MAN 36 H4 MAN 36 -15.414 2.007 -11.504 280 H5 MAN 36 H5 MAN 36 -14.790 -0.266 -13.450 281 1H6 MAN 36 1H6 MAN 36 -14.112 2.699 -13.524 282 2H6 MAN 36 2H6 MAN 36 -15.283 1.864 -14.584 283 HO2 MAN 36 HO2 MAN 36 -13.118 0.857 -9.113 284 HO4 MAN 36 HO4 MAN 36 -17.106 0.261 -13.022 285 H1 MAN 37 H1 MAN 37 -8.887 -6.453 -9.703 286 H2 MAN 37 H2 MAN 37 -10.086 -8.524 -8.903 287 H3 MAN 37 H3 MAN 37 -10.652 -7.792 -6.670 288 H4 MAN 37 H4 MAN 37 -7.660 -7.890 -6.089 289 H5 MAN 37 H5 MAN 37 -9.565 -5.511 -6.236 290 1H6 MAN 37 1H6 MAN 37 -6.551 -5.637 -5.794 291 2H6 MAN 37 2H6 MAN 37 -7.770 -5.208 -4.569 292 HO3 MAN 37 HO3 MAN 37 -10.276 -10.054 -7.056 293 HO4 MAN 37 HO4 MAN 37 -9.924 -7.126 -4.504 294 HO6 MAN 37 HO6 MAN 37 -6.835 -3.370 -5.562 295 H1 MAN 38 H1 MAN 38 -13.985 2.803 -16.205 296 H2 MAN 38 H2 MAN 38 -12.898 0.901 -17.438 297 H3 MAN 38 H3 MAN 38 -11.069 0.420 -15.928 298 H4 MAN 38 H4 MAN 38 -9.958 3.159 -16.668 299 H5 MAN 38 H5 MAN 38 -11.141 2.157 -14.033 300 1H6 MAN 38 1H6 MAN 38 -10.089 4.903 -14.834 301 2H6 MAN 38 2H6 MAN 38 -9.299 3.770 -13.709 302 HO2 MAN 38 HO2 MAN 38 -13.075 3.035 -18.332 303 HO3 MAN 38 HO3 MAN 38 -10.728 0.074 -18.198 304 HO4 MAN 38 HO4 MAN 38 -8.418 1.483 -16.208 305 HO6 MAN 38 HO6 MAN 38 -10.569 5.342 -12.632 306 H1 MAN 39 H1 MAN 39 -16.069 -0.406 -8.093 307 H2 MAN 39 H2 MAN 39 -16.544 -2.266 -9.774 308 H3 MAN 39 H3 MAN 39 -18.550 -1.301 -10.783 309 H4 MAN 39 H4 MAN 39 -19.888 -1.823 -8.098 310 H5 MAN 39 H5 MAN 39 -19.189 0.824 -9.458 311 1H6 MAN 39 1H6 MAN 39 -21.260 0.955 -8.115 312 2H6 MAN 39 2H6 MAN 39 -19.927 1.871 -7.383 313 HO2 MAN 39 HO2 MAN 39 -16.535 -2.619 -7.488 314 HO3 MAN 39 HO3 MAN 39 -18.328 -3.611 -10.700 315 HO4 MAN 39 HO4 MAN 39 -21.212 -2.033 -9.990 316 HO6 MAN 39 HO6 MAN 39 -20.803 -0.724 -6.633 317 H1 MAN 40 H1 MAN 40 -7.160 -7.658 -10.146 318 H2 MAN 40 H2 MAN 40 -9.414 -8.607 -10.867 319 H3 MAN 40 H3 MAN 40 -9.273 -10.741 -9.678 320 H4 MAN 40 H4 MAN 40 -7.058 -11.456 -11.645 321 H5 MAN 40 H5 MAN 40 -6.892 -10.939 -8.637 322 1H6 MAN 40 1H6 MAN 40 -4.728 -11.516 -10.708 323 2H6 MAN 40 2H6 MAN 40 -5.268 -12.624 -9.422 324 HO2 MAN 40 HO2 MAN 40 -7.741 -8.090 -12.377 325 HO3 MAN 40 HO3 MAN 40 -10.485 -10.632 -11.655 326 HO4 MAN 40 HO4 MAN 40 -6.973 -13.340 -10.328 327 HO6 MAN 40 HO6 MAN 40 -4.609 -11.030 -7.910 328 1HN NH2 41 1HN NH2 41 17.171 -15.024 -3.202 329 2HN NH2 41 2HN NH2 41 16.484 -16.419 -2.400 Start of MODEL 10 1 1H CYS 1 1H CYS 1 -4.436 6.265 -2.516 2 2H CYS 1 2H CYS 1 -4.141 7.859 -2.215 3 3H CYS 1 3H CYS 1 -2.916 6.873 -2.713 4 HA CYS 1 HA CYS 1 -3.040 5.593 -0.755 5 1HB CYS 1 1HB CYS 1 -1.473 7.435 -0.827 6 2HB CYS 1 2HB CYS 1 -2.709 8.580 -0.325 7 H SER 2 H SER 2 -4.729 8.634 0.105 8 HA SER 2 HA SER 2 -6.471 9.110 1.419 9 1HB SER 2 1HB SER 2 -7.657 6.628 0.099 10 2HB SER 2 2HB SER 2 -8.565 7.865 0.994 11 HG SER 2 HG SER 2 -8.521 8.229 -1.258 12 H ASN 3 H ASN 3 -7.591 5.875 1.961 13 HA ASN 3 HA ASN 3 -7.288 6.041 4.787 14 1HB ASN 3 1HB ASN 3 -8.062 3.674 4.736 15 2HB ASN 3 2HB ASN 3 -9.095 4.774 3.815 16 1HD2 ASN 3 1HD2 ASN 3 -9.169 4.645 1.560 17 H LEU 4 H LEU 4 -5.874 5.063 6.175 18 HA LEU 4 HA LEU 4 -3.256 4.203 5.118 19 1HB LEU 4 1HB LEU 4 -2.553 4.302 7.456 20 2HB LEU 4 2HB LEU 4 -3.133 5.836 6.831 21 HG LEU 4 HG LEU 4 -5.232 4.214 8.212 22 1HD1 LEU 4 1HD1 LEU 4 -2.899 5.405 9.767 23 2HD1 LEU 4 2HD1 LEU 4 -4.411 4.784 10.465 24 3HD1 LEU 4 3HD1 LEU 4 -3.302 3.678 9.637 25 1HD2 LEU 4 1HD2 LEU 4 -5.585 6.581 7.434 26 2HD2 LEU 4 2HD2 LEU 4 -5.793 6.392 9.182 27 3HD2 LEU 4 3HD2 LEU 4 -4.301 7.103 8.538 28 H SER 5 H SER 5 -4.819 2.399 4.214 29 HA SER 5 HA SER 5 -4.284 -0.003 5.869 30 1HB SER 5 1HB SER 5 -6.659 0.503 6.224 31 2HB SER 5 2HB SER 5 -6.936 0.577 4.475 32 HG SER 5 HG SER 5 -7.445 -1.463 5.362 33 H THR 6 H THR 6 -5.670 0.999 2.680 34 HA THR 6 HA THR 6 -4.202 -0.956 1.153 35 HB THR 6 HB THR 6 -4.829 0.461 -0.768 36 HG1 THR 6 HG1 THR 6 -5.923 2.193 1.187 37 1HG2 THR 6 1HG2 THR 6 -6.481 -1.163 0.143 38 2HG2 THR 6 2HG2 THR 6 -7.155 0.111 1.180 39 3HG2 THR 6 3HG2 THR 6 -7.256 0.254 -0.585 40 H CYS 7 H CYS 7 -3.697 2.463 2.051 41 HA CYS 7 HA CYS 7 -1.403 2.900 0.457 42 1HB CYS 7 1HB CYS 7 -2.982 4.589 1.340 43 2HB CYS 7 2HB CYS 7 -2.309 4.368 2.954 44 H VAL 8 H VAL 8 -1.738 2.067 3.965 45 HA VAL 8 HA VAL 8 1.054 2.294 4.473 46 HB VAL 8 HB VAL 8 -0.786 2.494 6.151 47 1HG1 VAL 8 1HG1 VAL 8 -2.029 0.419 5.564 48 2HG1 VAL 8 2HG1 VAL 8 -0.716 -0.548 6.271 49 3HG1 VAL 8 3HG1 VAL 8 -1.650 0.559 7.288 50 1HG2 VAL 8 1HG2 VAL 8 1.596 2.337 6.786 51 2HG2 VAL 8 2HG2 VAL 8 0.549 1.559 7.985 52 3HG2 VAL 8 3HG2 VAL 8 1.472 0.566 6.840 53 H LEU 9 H LEU 9 -1.026 -0.543 3.716 54 HA LEU 9 HA LEU 9 1.037 -2.513 3.854 55 1HB LEU 9 1HB LEU 9 -1.556 -2.379 2.278 56 2HB LEU 9 2HB LEU 9 -0.524 -3.810 2.336 57 HG LEU 9 HG LEU 9 -1.777 -2.541 4.813 58 1HD1 LEU 9 1HD1 LEU 9 -3.490 -3.444 3.240 59 2HD1 LEU 9 2HD1 LEU 9 -2.633 -4.998 3.220 60 3HD1 LEU 9 3HD1 LEU 9 -3.375 -4.407 4.723 61 1HD2 LEU 9 1HD2 LEU 9 -0.342 -5.197 4.370 62 2HD2 LEU 9 2HD2 LEU 9 0.204 -3.853 5.398 63 3HD2 LEU 9 3HD2 LEU 9 -1.243 -4.759 5.835 64 H GLY 10 H GLY 10 -0.171 -0.467 1.165 65 1HA GLY 10 1HA GLY 10 1.422 -1.490 -0.921 66 2HA GLY 10 2HA GLY 10 0.779 0.157 -0.798 67 H LYS 11 H LYS 11 2.077 1.129 1.457 68 HA LYS 11 HA LYS 11 4.528 2.001 0.374 69 1HB LYS 11 1HB LYS 11 3.164 3.319 1.921 70 2HB LYS 11 2HB LYS 11 3.491 2.173 3.233 71 1HG LYS 11 1HG LYS 11 5.914 2.689 3.078 72 2HG LYS 11 2HG LYS 11 5.588 3.816 1.745 73 1HD LYS 11 1HD LYS 11 4.146 5.163 3.262 74 2HD LYS 11 2HD LYS 11 4.512 4.051 4.595 75 1HE LYS 11 1HE LYS 11 6.563 5.724 3.067 76 2HE LYS 11 2HE LYS 11 5.893 6.118 4.660 77 1HZ LYS 11 1HZ LYS 11 6.831 4.087 5.491 78 2HZ LYS 11 2HZ LYS 11 7.491 3.745 4.018 79 3HZ LYS 11 3HZ LYS 11 7.995 5.068 4.859 80 H LEU 12 H LEU 12 3.945 -0.199 3.212 81 HA LEU 12 HA LEU 12 6.727 -0.675 3.570 82 1HB LEU 12 1HB LEU 12 6.144 -2.266 5.234 83 2HB LEU 12 2HB LEU 12 5.139 -0.827 5.349 84 HG LEU 12 HG LEU 12 3.418 -2.300 3.936 85 1HD1 LEU 12 1HD2 LEU 12 4.921 -4.310 3.705 86 2HD1 LEU 12 2HD2 LEU 12 5.011 -4.412 5.470 87 3HD1 LEU 12 3HD2 LEU 12 3.466 -4.667 4.637 88 1HD2 LEU 12 1HD1 LEU 12 3.941 -2.661 6.915 89 2HD2 LEU 12 2HD1 LEU 12 3.011 -1.344 6.171 90 3HD2 LEU 12 3HD1 LEU 12 2.410 -3.007 6.084 91 H SER 13 H SER 13 4.273 -2.387 1.619 92 HA SER 13 HA SER 13 5.838 -4.690 1.024 93 1HB SER 13 1HB SER 13 3.437 -4.586 0.595 94 2HB SER 13 2HB SER 13 3.672 -3.298 -0.608 95 HG SER 13 HG SER 13 4.751 -5.922 -0.721 96 H GLN 14 H GLN 14 5.413 -1.581 -0.733 97 HA GLN 14 HA GLN 14 7.225 -2.019 -2.841 98 1HB GLN 14 1HB GLN 14 5.583 -0.277 -2.856 99 2HB GLN 14 2HB GLN 14 6.272 0.513 -1.441 100 1HG GLN 14 1HG GLN 14 7.769 0.164 -4.078 101 2HG GLN 14 2HG GLN 14 6.747 1.560 -3.720 102 1HE2 GLN 14 2HE2 GLN 14 7.260 2.456 -1.293 103 2HE2 GLN 14 1HE2 GLN 14 8.958 2.813 -1.063 104 H GLU 15 H GLU 15 7.748 -0.525 0.383 105 HA GLU 15 HA GLU 15 10.419 0.250 0.020 106 1HB GLU 15 1HB GLU 15 8.903 1.070 1.770 107 2HB GLU 15 2HB GLU 15 8.938 -0.511 2.571 108 1HG GLU 15 1HG GLU 15 11.362 -0.262 2.977 109 2HG GLU 15 2HG GLU 15 11.360 1.284 2.111 110 H LEU 16 H LEU 16 9.124 -2.704 1.639 111 HA LEU 16 HA LEU 16 11.629 -3.920 2.167 112 1HB LEU 16 1HB LEU 16 8.844 -5.064 1.781 113 2HB LEU 16 2HB LEU 16 10.218 -6.031 2.325 114 HG LEU 16 HG LEU 16 9.285 -3.540 3.820 115 1HD1 LEU 16 1HD1 LEU 16 7.462 -5.217 3.730 116 2HD1 LEU 16 2HD1 LEU 16 8.579 -6.461 4.328 117 3HD1 LEU 16 3HD1 LEU 16 8.143 -5.081 5.360 118 1HD2 LEU 16 1HD2 LEU 16 11.067 -5.885 4.616 119 2HD2 LEU 16 2HD2 LEU 16 11.592 -4.206 4.363 120 3HD2 LEU 16 3HD2 LEU 16 10.513 -4.597 5.703 121 H HIS 17 H HIS 17 9.477 -4.124 -0.698 122 HA HIS 17 HA HIS 17 10.992 -6.147 -2.040 123 1HB HIS 17 1HB HIS 17 8.663 -5.659 -2.584 124 2HB HIS 17 2HB HIS 17 9.093 -4.020 -3.096 125 HD1 HIS 17 HD1 HIS 17 10.291 -7.573 -3.999 126 HD2 HIS 17 HD2 HIS 17 9.355 -3.913 -5.815 127 HE1 HIS 17 HE1 HIS 17 10.631 -7.859 -6.502 128 H LYS 18 H LYS 18 11.275 -2.589 -1.895 129 HA LYS 18 HA LYS 18 13.055 -2.330 -4.117 130 1HB LYS 18 1HB LYS 18 11.702 -0.495 -3.292 131 2HB LYS 18 2HB LYS 18 12.554 -0.498 -1.739 132 1HG LYS 18 1HG LYS 18 14.660 0.096 -2.868 133 2HG LYS 18 2HG LYS 18 13.850 0.026 -4.448 134 1HD LYS 18 1HD LYS 18 12.325 1.843 -3.758 135 2HD LYS 18 2HD LYS 18 13.108 1.923 -2.169 136 1HE LYS 18 1HE LYS 18 14.490 2.441 -4.844 137 2HE LYS 18 2HE LYS 18 13.884 3.693 -3.746 138 1HZ LYS 18 1HZ LYS 18 15.383 2.884 -2.081 139 2HZ LYS 18 2HZ LYS 18 15.976 1.741 -3.112 140 3HZ LYS 18 3HZ LYS 18 16.196 3.341 -3.440 141 H LEU 19 H LEU 19 13.696 -2.210 -0.544 142 HA LEU 19 HA LEU 19 16.533 -2.255 -0.920 143 1HB LEU 19 1HB LEU 19 16.708 -2.415 1.475 144 2HB LEU 19 2HB LEU 19 15.564 -1.191 0.950 145 HG LEU 19 HG LEU 19 13.828 -3.264 1.371 146 1HD1 LEU 19 1HD1 LEU 19 15.720 -4.725 2.274 147 2HD1 LEU 19 2HD1 LEU 19 15.937 -3.526 3.557 148 3HD1 LEU 19 3HD1 LEU 19 14.411 -4.420 3.428 149 1HD2 LEU 19 1HD2 LEU 19 13.637 -0.963 2.250 150 2HD2 LEU 19 2HD2 LEU 19 13.298 -2.170 3.503 151 3HD2 LEU 19 3HD2 LEU 19 14.863 -1.328 3.479 152 H GLN 20 H GLN 20 14.239 -4.803 0.118 153 HA GLN 20 HA GLN 20 14.294 -7.014 0.178 154 1HB GLN 20 1HB GLN 20 14.094 -6.541 -2.187 155 2HB GLN 20 2HB GLN 20 15.842 -6.645 -2.416 156 1HG GLN 20 1HG GLN 20 15.765 -9.041 -1.720 157 2HG GLN 20 2HG GLN 20 14.033 -8.883 -1.386 158 1HE2 GLN 20 2HE2 GLN 20 16.477 -8.558 -4.011 159 2HE2 GLN 20 1HE2 GLN 20 15.397 -9.017 -5.309 160 H THR 21 H THR 21 17.514 -6.979 -1.315 161 HA THR 21 HA THR 21 18.631 -8.796 0.586 162 HB THR 21 HB THR 21 19.353 -8.603 -1.763 163 HG1 THR 21 HG1 THR 21 21.565 -8.738 -1.267 164 1HG2 THR 21 1HG2 THR 21 19.314 -6.114 -2.022 165 2HG2 THR 21 2HG2 THR 21 20.711 -5.994 -0.929 166 3HG2 THR 21 3HG2 THR 21 20.866 -6.826 -2.484 167 H TYR 22 H TYR 22 18.264 -5.329 0.556 168 HA TYR 22 HA TYR 22 18.767 -3.686 1.940 169 1HB TYR 22 1HB TYR 22 17.837 -4.972 3.713 170 2HB TYR 22 2HB TYR 22 19.317 -5.888 3.938 171 HD1 TYR 22 HD1 TYR 22 20.690 -5.273 5.724 172 HD2 TYR 22 HD2 TYR 22 18.288 -2.246 3.803 173 HE1 TYR 22 HE1 TYR 22 21.726 -3.542 7.151 174 HE2 TYR 22 HE2 TYR 22 19.347 -0.514 5.220 175 HH TYR 22 HH TYR 22 21.895 -1.299 7.619 176 HA PRO 23 HA PRO 23 23.265 -3.493 0.957 177 1HB PRO 23 1HB PRO 23 22.219 -0.702 0.465 178 2HB PRO 23 2HB PRO 23 23.450 -1.614 -0.450 179 1HG PRO 23 1HG PRO 23 20.936 -1.357 -1.434 180 2HG PRO 23 2HG PRO 23 21.755 -2.948 -1.503 181 1HD PRO 23 1HD PRO 23 19.748 -1.986 0.558 182 2HD PRO 23 2HD PRO 23 19.766 -3.523 -0.359 183 H ARG 24 H ARG 24 24.470 -3.208 2.805 184 HA ARG 24 HA ARG 24 23.299 -2.228 5.189 185 1HB ARG 24 1HB ARG 24 25.448 -2.620 6.220 186 2HB ARG 24 2HB ARG 24 24.990 -3.972 5.175 187 1HG ARG 24 1HG ARG 24 26.526 -3.130 3.404 188 2HG ARG 24 2HG ARG 24 26.957 -1.760 4.445 189 1HD ARG 24 1HD ARG 24 27.782 -3.338 6.168 190 2HD ARG 24 2HD ARG 24 27.458 -4.691 5.061 191 HE ARG 24 HE ARG 24 29.011 -2.926 3.593 192 1HH1 ARG 24 1HH2 ARG 24 29.448 -4.679 6.660 193 2HH1 ARG 24 2HH2 ARG 24 31.190 -4.703 6.523 194 1HH2 ARG 24 1HH1 ARG 24 31.281 -2.976 3.447 195 2HH2 ARG 24 2HH1 ARG 24 32.230 -3.742 4.700 196 H THR 25 H THR 25 23.497 -0.348 6.332 197 HA THR 25 HA THR 25 24.407 2.041 4.846 198 HB THR 25 HB THR 25 23.222 3.241 6.673 199 HG1 THR 25 HG1 THR 25 22.361 0.643 7.422 200 1HG2 THR 25 1HG2 THR 25 22.081 2.711 4.557 201 2HG2 THR 25 2HG2 THR 25 21.570 1.138 5.203 202 3HG2 THR 25 3HG2 THR 25 20.957 2.637 5.928 203 H ASP 26 H ASP 26 26.683 1.447 5.017 204 HA ASP 26 HA ASP 26 28.044 1.300 7.531 205 1HB ASP 26 1HB ASP 26 29.054 2.130 4.778 206 2HB ASP 26 2HB ASP 26 30.073 1.731 6.168 207 H VAL 27 H VAL 27 29.145 2.858 8.699 208 HA VAL 27 HA VAL 27 28.084 5.544 8.642 209 HB VAL 27 HB VAL 27 30.320 4.255 10.261 210 1HG1 VAL 27 1HG1 VAL 27 28.932 6.953 10.612 211 2HG1 VAL 27 2HG1 VAL 27 30.031 6.202 11.789 212 3HG1 VAL 27 3HG1 VAL 27 30.645 6.704 10.211 213 1HG2 VAL 27 1HG2 VAL 27 27.416 4.890 10.945 214 2HG2 VAL 27 2HG2 VAL 27 28.099 3.268 10.698 215 3HG2 VAL 27 3HG2 VAL 27 28.632 4.248 12.070 216 H GLY 28 H GLY 28 31.446 4.265 8.297 217 1HA GLY 28 1HA GLY 28 33.229 4.981 7.076 218 2HA GLY 28 2HA GLY 28 32.118 5.855 6.009 219 H ALA 29 H ALA 29 32.106 8.052 6.154 220 HA ALA 29 HA ALA 29 32.496 10.166 6.772 221 1HB ALA 29 1HB ALA 29 30.874 9.459 8.535 222 2HB ALA 29 2HB ALA 29 32.234 9.155 9.634 223 3HB ALA 29 3HB ALA 29 31.918 10.794 9.036 224 H GLY 30 H GLY 30 33.836 11.511 8.736 225 1HA GLY 30 1HA GLY 30 36.609 11.196 8.084 226 2HA GLY 30 2HA GLY 30 35.915 12.233 9.344 227 H THR 31 H THR 31 34.932 10.917 11.260 228 HA THR 31 HA THR 31 36.906 9.124 12.403 229 HB THR 31 HB THR 31 35.234 8.975 14.249 230 HG1 THR 31 HG1 THR 31 33.400 9.406 12.898 231 1HG2 THR 31 1HG2 THR 31 37.018 10.695 14.253 232 2HG2 THR 31 2HG2 THR 31 35.952 11.808 13.366 233 3HG2 THR 31 3HG2 THR 31 35.527 11.289 15.009 234 HA PRO 32 HA PRO 32 35.238 5.563 10.166 235 1HB PRO 32 1HB PRO 32 36.329 4.176 12.631 236 2HB PRO 32 2HB PRO 32 36.396 3.637 10.926 237 1HG PRO 32 1HG PRO 32 38.537 4.872 12.011 238 2HG PRO 32 2HG PRO 32 37.970 5.375 10.389 239 1HD PRO 32 1HD PRO 32 37.466 6.736 13.044 240 2HD PRO 32 2HD PRO 32 37.909 7.435 11.456 241 H1 NAG 33 H1 NAG 33 -8.127 2.128 0.355 242 H2 NAG 33 H2 NAG 33 -10.189 4.175 -0.562 243 H3 NAG 33 H3 NAG 33 -9.403 1.518 -1.819 244 H4 NAG 33 H4 NAG 33 -9.023 4.412 -2.669 245 H5 NAG 33 H5 NAG 33 -7.009 2.299 -1.792 246 1H6 NAG 33 1H6 NAG 33 -5.369 4.172 -1.917 247 2H6 NAG 33 2H6 NAG 33 -6.585 5.163 -2.755 248 1H8 NAG 33 1H8 NAG 33 -11.989 1.142 2.439 249 2H8 NAG 33 2H8 NAG 33 -12.877 0.711 0.958 250 3H8 NAG 33 3H8 NAG 33 -11.789 -0.470 1.719 251 HN2 NAG 33 HN2 NAG 33 -11.644 2.944 0.635 252 HO3 NAG 33 HO3 NAG 33 -11.261 3.559 -2.612 253 HO6 NAG 33 HO6 NAG 33 -5.140 4.088 -4.182 254 H1 NAG 34 H1 NAG 34 -9.370 1.023 -3.881 255 H2 NAG 34 H2 NAG 34 -7.759 1.952 -6.308 256 H3 NAG 34 H3 NAG 34 -9.331 -0.627 -5.883 257 H4 NAG 34 H4 NAG 34 -6.350 -0.070 -6.114 258 H5 NAG 34 H5 NAG 34 -8.060 -0.924 -3.730 259 1H6 NAG 34 1H6 NAG 34 -5.820 -2.013 -3.724 260 2H6 NAG 34 2H6 NAG 34 -6.015 -0.826 -2.425 261 1H8 NAG 34 1H8 NAG 34 -12.124 3.473 -6.508 262 2H8 NAG 34 2H8 NAG 34 -12.134 2.294 -7.841 263 3H8 NAG 34 3H8 NAG 34 -13.175 2.043 -6.423 264 HN2 NAG 34 HN2 NAG 34 -9.720 2.747 -7.080 265 HO3 NAG 34 HO3 NAG 34 -7.674 0.287 -8.040 266 HO6 NAG 34 HO6 NAG 34 -4.691 -0.391 -4.898 267 H1 MAN 35 H1 MAN 35 -5.046 -2.096 -6.200 268 H2 MAN 35 H2 MAN 35 -5.895 -4.410 -5.826 269 H3 MAN 35 H3 MAN 35 -3.826 -4.181 -6.994 270 H4 MAN 35 H4 MAN 35 -5.343 -4.001 -9.607 271 H5 MAN 35 H5 MAN 35 -3.984 -1.618 -8.280 272 1H6 MAN 35 1H6 MAN 35 -5.136 -0.380 -10.086 273 2H6 MAN 35 2H6 MAN 35 -5.957 -1.881 -10.579 274 HO2 MAN 35 HO2 MAN 35 -7.168 -3.997 -8.360 275 HO4 MAN 35 HO4 MAN 35 -2.627 -3.488 -8.852 276 H1 MAN 36 H1 MAN 36 -4.541 -0.529 -12.505 277 H2 MAN 36 H2 MAN 36 -6.007 -2.577 -12.541 278 H3 MAN 36 H3 MAN 36 -4.262 -4.088 -11.698 279 H4 MAN 36 H4 MAN 36 -3.055 -3.842 -14.472 280 H5 MAN 36 H5 MAN 36 -2.021 -2.996 -11.719 281 1H6 MAN 36 1H6 MAN 36 -0.234 -1.865 -13.058 282 2H6 MAN 36 2H6 MAN 36 -0.809 -2.772 -14.490 283 HO2 MAN 36 HO2 MAN 36 -5.546 -1.445 -14.511 284 HO4 MAN 36 HO4 MAN 36 -2.935 -5.938 -13.465 285 H1 MAN 37 H1 MAN 37 -2.730 -5.848 -8.224 286 H2 MAN 37 H2 MAN 37 -3.963 -7.146 -9.955 287 H3 MAN 37 H3 MAN 37 -5.650 -8.190 -8.581 288 H4 MAN 37 H4 MAN 37 -3.371 -9.728 -7.266 289 H5 MAN 37 H5 MAN 37 -5.201 -7.552 -6.139 290 1H6 MAN 37 1H6 MAN 37 -2.848 -9.036 -4.887 291 2H6 MAN 37 2H6 MAN 37 -4.563 -9.249 -4.455 292 HO3 MAN 37 HO3 MAN 37 -5.345 -10.367 -9.303 293 HO4 MAN 37 HO4 MAN 37 -5.395 -10.841 -7.467 294 HO6 MAN 37 HO6 MAN 37 -3.477 -7.787 -3.067 295 H1 MAN 38 H1 MAN 38 1.396 -3.332 -14.338 296 H2 MAN 38 H2 MAN 38 0.875 -5.777 -14.560 297 H3 MAN 38 H3 MAN 38 0.538 -6.305 -12.212 298 H4 MAN 38 H4 MAN 38 3.522 -5.802 -11.861 299 H5 MAN 38 H5 MAN 38 1.126 -4.215 -10.816 300 1H6 MAN 38 1H6 MAN 38 4.122 -3.705 -10.598 301 2H6 MAN 38 2H6 MAN 38 3.041 -4.189 -9.268 302 HO2 MAN 38 HO2 MAN 38 3.560 -5.120 -13.795 303 HO3 MAN 38 HO3 MAN 38 2.852 -7.631 -13.259 304 HO4 MAN 38 HO4 MAN 38 2.980 -6.199 -9.664 305 HO6 MAN 38 HO6 MAN 38 3.380 -1.928 -9.349 306 H1 MAN 39 H1 MAN 39 -4.533 -6.322 -11.863 307 H2 MAN 39 H2 MAN 39 -5.409 -7.552 -13.869 308 H3 MAN 39 H3 MAN 39 -7.344 -6.185 -14.370 309 H4 MAN 39 H4 MAN 39 -8.513 -7.143 -11.723 310 H5 MAN 39 H5 MAN 39 -7.515 -4.377 -12.560 311 1H6 MAN 39 1H6 MAN 39 -7.848 -3.793 -10.181 312 2H6 MAN 39 2H6 MAN 39 -8.640 -5.363 -9.903 313 HO2 MAN 39 HO2 MAN 39 -5.242 -8.499 -11.747 314 HO3 MAN 39 HO3 MAN 39 -8.914 -7.885 -14.485 315 HO4 MAN 39 HO4 MAN 39 -10.008 -6.760 -13.450 316 HO6 MAN 39 HO6 MAN 39 -9.476 -3.334 -11.715 317 H1 MAN 40 H1 MAN 40 -1.632 -6.720 -10.435 318 H2 MAN 40 H2 MAN 40 -3.231 -8.274 -11.656 319 H3 MAN 40 H3 MAN 40 -2.481 -10.386 -10.703 320 H4 MAN 40 H4 MAN 40 0.126 -9.910 -12.205 321 H5 MAN 40 H5 MAN 40 -0.460 -9.928 -9.205 322 1H6 MAN 40 1H6 MAN 40 2.122 -9.379 -10.732 323 2H6 MAN 40 2H6 MAN 40 1.782 -10.812 -9.732 324 HO2 MAN 40 HO2 MAN 40 -1.873 -8.338 -13.533 325 HO3 MAN 40 HO3 MAN 40 -2.219 -11.528 -12.705 326 HO4 MAN 40 HO4 MAN 40 0.699 -11.861 -11.129 327 HO6 MAN 40 HO6 MAN 40 1.507 -9.387 -7.957 328 1HN NH2 41 1HN NH2 41 33.095 5.018 10.094 329 2HN NH2 41 2HN NH2 41 32.073 4.718 11.483
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