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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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12068 |
1shi ![]() ![]() |
275 | cing | 1-original | 7 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ALA 1 2H ALA 1 3.348 -2.641 -2.641 2 2H ALA 1 1H ALA 1 4.418 -3.359 -3.359 3 3H ALA 1 3H ALA 1 4.829 -3.279 -3.279 4 HA ALA 1 HA ALA 1 5.204 -0.995 -0.995 5 1HB ALA 1 1HB ALA 1 6.235 -2.545 -2.545 6 2HB ALA 1 3HB ALA 1 6.502 -0.801 -0.801 7 3HB ALA 1 2HB ALA 1 7.121 -1.789 -1.789 8 H ALA 2 H ALA 2 3.188 0.139 0.139 9 HA ALA 2 HA ALA 2 1.485 0.471 0.471 10 1HB ALA 2 2HB ALA 2 2.184 2.025 2.025 11 2HB ALA 2 1HB ALA 2 1.801 3.080 3.080 12 3HB ALA 2 3HB ALA 2 0.627 1.882 1.882 13 H CYS 3 H CYS 3 1.603 1.435 1.435 14 HA CYS 3 HA CYS 3 3.899 3.235 3.235 15 1HB CYS 3 2HB CYS 3 4.516 2.014 2.014 16 2HB CYS 3 1HB CYS 3 4.489 0.864 0.864 17 H LYS 4 H LYS 4 0.714 3.015 3.015 18 HA LYS 4 HA LYS 4 -1.038 4.119 4.119 19 1HB LYS 4 2HB LYS 4 1.288 5.755 5.755 20 2HB LYS 4 1HB LYS 4 0.428 5.805 5.805 21 1HG LYS 4 2HG LYS 4 -1.680 6.059 6.059 22 2HG LYS 4 1HG LYS 4 -0.448 6.743 6.743 23 1HD LYS 4 2HD LYS 4 -1.520 8.482 8.482 24 2HD LYS 4 1HD LYS 4 0.206 8.336 8.336 25 1HE LYS 4 2HE LYS 4 -1.275 6.489 6.489 26 2HE LYS 4 1HE LYS 4 -1.909 8.122 8.122 27 1HZ LYS 4 1HZ LYS 4 0.616 8.710 8.710 28 2HZ LYS 4 3HZ LYS 4 0.776 7.086 7.086 29 3HZ LYS 4 2HZ LYS 4 -0.191 8.138 8.138 30 H CYS 5 H CYS 5 -1.849 4.610 4.610 31 HA CYS 5 HA CYS 5 -1.331 2.212 2.212 32 1HB CYS 5 2HB CYS 5 -3.610 3.157 3.157 33 2HB CYS 5 1HB CYS 5 -3.060 4.631 4.631 34 H ASP 6 H ASP 6 -0.671 2.315 2.315 35 HA ASP 6 HA ASP 6 1.708 3.758 3.758 36 1HB ASP 6 2HB ASP 6 0.605 1.760 1.760 37 2HB ASP 6 1HB ASP 6 -0.074 3.051 3.051 38 H ASP 7 H ASP 7 -1.613 4.753 4.753 39 HA ASP 7 HA ASP 7 -0.801 7.517 7.517 40 1HB ASP 7 2HB ASP 7 -2.007 7.768 7.768 41 2HB ASP 7 1HB ASP 7 -0.502 6.852 6.852 42 H GLU 8 H GLU 8 -2.197 7.105 7.105 43 HA GLU 8 HA GLU 8 -5.082 6.838 6.838 44 1HB GLU 8 2HB GLU 8 -3.332 6.591 6.591 45 2HB GLU 8 1HB GLU 8 -4.727 7.608 7.608 46 1HG GLU 8 2HG GLU 8 -5.511 5.289 5.289 47 2HG GLU 8 1HG GLU 8 -4.683 4.805 4.805 48 H GLY 9 H GLY 9 -2.805 9.331 9.331 49 1HA GLY 9 2HA GLY 9 -4.505 11.408 11.408 50 2HA GLY 9 1HA GLY 9 -4.493 11.435 11.435 51 HA PRO 10 HA PRO 10 -0.745 13.721 13.721 52 1HB PRO 10 2HB PRO 10 -1.557 16.223 16.223 53 2HB PRO 10 1HB PRO 10 -1.926 15.520 15.520 54 1HG PRO 10 2HG PRO 10 -3.710 15.940 15.940 55 2HG PRO 10 1HG PRO 10 -4.108 15.859 15.859 56 1HD PRO 10 2HD PRO 10 -4.479 13.791 13.791 57 2HD PRO 10 1HD PRO 10 -4.600 13.629 13.629 58 H ASP 11 H ASP 11 -1.959 15.791 15.791 59 HA ASP 11 HA ASP 11 -0.956 16.309 16.309 60 1HB ASP 11 2HB ASP 11 -1.042 13.292 13.292 61 2HB ASP 11 1HB ASP 11 -1.095 14.484 14.484 62 H ILE 12 H ILE 12 0.814 14.588 14.588 63 HA ILE 12 HA ILE 12 3.073 13.637 13.637 64 HB ILE 12 HB ILE 12 3.396 15.775 15.775 65 1HG1 ILE 12 2HG1 ILE 12 5.311 16.405 16.405 66 2HG1 ILE 12 1HG1 ILE 12 5.257 14.665 14.665 67 1HG2 ILE 12 3HG2 ILE 12 1.924 16.852 16.852 68 2HG2 ILE 12 2HG2 ILE 12 3.502 17.206 17.206 69 3HG2 ILE 12 1HG2 ILE 12 3.088 17.830 17.830 70 1HD1 ILE 12 1HD1 ILE 12 5.207 16.258 16.258 71 2HD1 ILE 12 3HD1 ILE 12 6.681 16.468 16.468 72 3HD1 ILE 12 2HD1 ILE 12 6.196 14.857 14.857 73 H ARG 13 H ARG 13 2.366 15.927 15.927 74 HA ARG 13 HA ARG 13 4.235 14.445 14.445 75 1HB ARG 13 2HB ARG 13 3.761 16.225 16.225 76 2HB ARG 13 1HB ARG 13 4.201 16.922 16.922 77 1HG ARG 13 2HG ARG 13 2.109 17.765 17.765 78 2HG ARG 13 1HG ARG 13 1.312 16.385 16.385 79 1HD ARG 13 2HD ARG 13 1.420 17.299 17.299 80 2HD ARG 13 1HD ARG 13 2.905 18.186 18.186 81 HE ARG 13 HE ARG 13 1.393 19.713 19.713 82 1HH1 ARG 13 1HH2 ARG 13 0.927 18.749 18.749 83 2HH1 ARG 13 2HH2 ARG 13 -0.676 19.388 19.388 84 1HH2 ARG 13 2HH1 ARG 13 -0.967 20.154 20.154 85 2HH2 ARG 13 1HH1 ARG 13 -1.748 20.184 20.184 86 H THR 14 H THR 14 0.878 14.547 14.547 87 HA THR 14 HA THR 14 0.307 12.945 12.945 88 HB THR 14 HB THR 14 -0.901 15.125 15.125 89 HG1 THR 14 HG1 THR 14 -1.924 13.431 13.431 90 1HG2 THR 14 2HG2 THR 14 -1.311 14.270 14.270 91 2HG2 THR 14 1HG2 THR 14 -2.862 14.582 14.582 92 3HG2 THR 14 3HG2 THR 14 -1.631 15.844 15.844 93 H ALA 15 H ALA 15 -1.793 11.537 11.537 94 HA ALA 15 HA ALA 15 -2.534 10.632 10.632 95 1HB ALA 15 1HB ALA 15 0.147 9.641 9.641 96 2HB ALA 15 3HB ALA 15 -0.947 8.460 8.460 97 3HB ALA 15 2HB ALA 15 -0.496 9.908 9.908 98 HA PRO 16 HA PRO 16 -4.852 8.082 8.082 99 1HB PRO 16 2HB PRO 16 -6.254 6.716 6.716 100 2HB PRO 16 1HB PRO 16 -6.575 8.405 8.405 101 1HG PRO 16 2HG PRO 16 -5.268 7.284 7.284 102 2HG PRO 16 1HG PRO 16 -6.133 8.813 8.813 103 1HD PRO 16 2HD PRO 16 -3.309 8.460 8.460 104 2HD PRO 16 1HD PRO 16 -4.183 9.948 9.948 105 H LEU 17 H LEU 17 -2.191 7.055 7.055 106 HA LEU 17 HA LEU 17 -1.081 5.007 5.007 107 1HB LEU 17 2HB LEU 17 -2.416 5.125 5.125 108 2HB LEU 17 1HB LEU 17 -1.966 3.497 3.497 109 HG LEU 17 HG LEU 17 0.342 4.367 4.367 110 1HD1 LEU 17 2HD1 LEU 17 -0.897 6.842 6.842 111 2HD1 LEU 17 1HD1 LEU 17 0.018 6.705 6.705 112 3HD1 LEU 17 3HD1 LEU 17 0.844 6.566 6.566 113 1HD2 LEU 17 2HD2 LEU 17 -0.709 3.495 3.495 114 2HD2 LEU 17 1HD2 LEU 17 0.997 3.886 3.886 115 3HD2 LEU 17 3HD2 LEU 17 -0.099 5.073 5.073 116 H THR 18 H THR 18 -2.946 4.879 4.879 117 HA THR 18 HA THR 18 -4.745 2.588 2.588 118 HB THR 18 HB THR 18 -5.257 3.063 3.063 119 HG1 THR 18 HG1 THR 18 -3.639 4.393 4.393 120 1HG2 THR 18 2HG2 THR 18 -6.230 4.082 4.082 121 2HG2 THR 18 1HG2 THR 18 -6.108 5.473 5.473 122 3HG2 THR 18 3HG2 THR 18 -7.064 4.070 4.070 123 H GLY 19 H GLY 19 -1.706 2.386 2.386 124 1HA GLY 19 2HA GLY 19 -1.633 0.265 0.265 125 2HA GLY 19 1HA GLY 19 -0.267 1.353 1.353 126 H THR 20 H THR 20 -0.644 -1.664 -1.664 127 HA THR 20 HA THR 20 0.508 -1.739 -1.739 128 HB THR 20 HB THR 20 -1.278 -3.890 -3.890 129 HG1 THR 20 HG1 THR 20 -2.738 -2.410 -2.410 130 1HG2 THR 20 1HG2 THR 20 0.530 -3.961 -3.961 131 2HG2 THR 20 3HG2 THR 20 -0.992 -3.606 -3.606 132 3HG2 THR 20 2HG2 THR 20 -0.848 -5.046 -5.046 133 H VAL 21 H VAL 21 2.423 -2.847 -2.847 134 HA VAL 21 HA VAL 21 3.323 -4.221 -4.221 135 HB VAL 21 HB VAL 21 4.856 -3.091 -3.091 136 1HG1 VAL 21 3HG1 VAL 21 5.846 -5.215 -5.215 137 2HG1 VAL 21 2HG1 VAL 21 5.950 -4.432 -4.432 138 3HG1 VAL 21 1HG1 VAL 21 6.881 -3.804 -3.804 139 1HG2 VAL 21 3HG2 VAL 21 3.874 -1.593 -1.593 140 2HG2 VAL 21 2HG2 VAL 21 5.592 -1.421 -1.421 141 3HG2 VAL 21 1HG2 VAL 21 5.073 -2.348 -2.348 142 H ASP 22 H ASP 22 3.174 -6.406 -6.406 143 HA ASP 22 HA ASP 22 3.379 -7.769 -7.769 144 1HB ASP 22 2HB ASP 22 1.220 -7.951 -7.951 145 2HB ASP 22 1HB ASP 22 2.171 -8.993 -8.993 146 H LEU 23 H LEU 23 5.296 -8.797 -8.797 147 HA LEU 23 HA LEU 23 7.193 -9.186 -9.186 148 1HB LEU 23 2HB LEU 23 7.044 -9.668 -9.668 149 2HB LEU 23 1HB LEU 23 7.785 -11.046 -11.046 150 HG LEU 23 HG LEU 23 9.542 -9.474 -9.474 151 1HD1 LEU 23 3HD1 LEU 23 9.100 -10.470 -10.470 152 2HD1 LEU 23 2HD1 LEU 23 9.228 -8.746 -8.746 153 3HD1 LEU 23 1HD1 LEU 23 10.553 -9.582 -9.582 154 1HD2 LEU 23 2HD2 LEU 23 7.598 -7.505 -7.505 155 2HD2 LEU 23 1HD2 LEU 23 8.509 -7.399 -7.399 156 3HD2 LEU 23 3HD2 LEU 23 9.325 -7.152 -7.152 157 H GLY 24 H GLY 24 6.565 -10.471 -10.471 158 1HA GLY 24 2HA GLY 24 6.773 -13.102 -13.102 159 2HA GLY 24 1HA GLY 24 5.231 -13.060 -13.060 160 H SER 25 H SER 25 3.393 -12.158 -12.158 161 HA SER 25 HA SER 25 3.561 -10.991 -10.991 162 1HB SER 25 2HB SER 25 3.966 -13.650 -13.650 163 2HB SER 25 1HB SER 25 2.204 -13.639 -13.639 164 HG SER 25 HG SER 25 2.279 -12.215 -12.215 165 H CYS 26 H CYS 26 1.398 -10.475 -10.475 166 HA CYS 26 HA CYS 26 -0.453 -9.755 -9.755 167 1HB CYS 26 2HB CYS 26 -0.704 -9.969 -9.969 168 2HB CYS 26 1HB CYS 26 -2.044 -9.436 -9.436 169 H ASN 27 H ASN 27 -2.718 -10.575 -10.575 170 HA ASN 27 HA ASN 27 -3.011 -13.433 -13.433 171 1HB ASN 27 2HB ASN 27 -2.986 -12.285 -12.285 172 2HB ASN 27 1HB ASN 27 -4.138 -13.576 -13.576 173 1HD2 ASN 27 2HD2 ASN 27 -1.637 -16.015 -16.015 174 2HD2 ASN 27 1HD2 ASN 27 -3.261 -15.567 -15.567 175 H ALA 28 H ALA 28 -5.379 -14.136 -14.136 176 HA ALA 28 HA ALA 28 -7.169 -12.492 -12.492 177 1HB ALA 28 1HB ALA 28 -7.291 -14.984 -14.984 178 2HB ALA 28 3HB ALA 28 -8.716 -14.017 -14.017 179 3HB ALA 28 2HB ALA 28 -8.337 -14.411 -14.411 180 H GLY 29 H GLY 29 -9.131 -11.380 -11.380 181 1HA GLY 29 2HA GLY 29 -10.237 -9.960 -9.960 182 2HA GLY 29 1HA GLY 29 -9.180 -10.576 -10.576 183 H TRP 30 H TRP 30 -7.370 -9.582 -9.582 184 HA TRP 30 HA TRP 30 -6.999 -6.851 -6.851 185 1HB TRP 30 2HB TRP 30 -4.916 -8.920 -8.920 186 2HB TRP 30 1HB TRP 30 -4.522 -7.202 -7.202 187 HD1 TRP 30 HD1 TRP 30 -5.901 -10.007 -10.007 188 HE1 TRP 30 HE1 TRP 30 -5.383 -9.409 -9.409 189 HE3 TRP 30 HE3 TRP 30 -3.896 -5.351 -5.351 190 HZ2 TRP 30 HZ2 TRP 30 -4.267 -7.243 -7.243 191 HZ3 TRP 30 HZ3 TRP 30 -3.115 -4.045 -4.045 192 HH2 TRP 30 HH2 TRP 30 -3.298 -4.984 -4.984 193 H GLU 31 H GLU 31 -5.711 -5.450 -5.450 194 HA GLU 31 HA GLU 31 -6.239 -6.240 -6.240 195 1HB GLU 31 2HB GLU 31 -7.289 -3.749 -3.749 196 2HB GLU 31 1HB GLU 31 -7.174 -3.903 -3.903 197 1HG GLU 31 2HG GLU 31 -8.562 -6.031 -6.031 198 2HG GLU 31 1HG GLU 31 -9.417 -4.552 -4.552 199 H LYS 32 H LYS 32 -4.128 -6.192 -6.192 200 HA LYS 32 HA LYS 32 -1.962 -4.761 -4.761 201 1HB LYS 32 2HB LYS 32 -2.355 -6.336 -6.336 202 2HB LYS 32 1HB LYS 32 -2.231 -4.767 -4.767 203 1HG LYS 32 2HG LYS 32 -0.008 -4.660 -4.660 204 2HG LYS 32 1HG LYS 32 -0.207 -5.081 -5.081 205 1HD LYS 32 2HD LYS 32 0.375 -7.228 -7.228 206 2HD LYS 32 1HD LYS 32 -0.732 -7.358 -7.358 207 1HE LYS 32 2HE LYS 32 1.730 -5.737 -5.737 208 2HE LYS 32 1HE LYS 32 1.937 -7.485 -7.485 209 1HZ LYS 32 1HZ LYS 32 -0.117 -6.274 -6.274 210 2HZ LYS 32 3HZ LYS 32 1.475 -6.514 -6.514 211 3HZ LYS 32 2HZ LYS 32 0.530 -7.844 -7.844 212 H CYS 33 H CYS 33 -1.687 -2.624 -2.624 213 HA CYS 33 HA CYS 33 -3.313 -0.684 -0.684 214 1HB CYS 33 2HB CYS 33 -2.712 -0.861 -0.861 215 2HB CYS 33 1HB CYS 33 -1.673 0.439 0.439 216 H ALA 34 H ALA 34 -0.124 -1.905 -1.905 217 HA ALA 34 HA ALA 34 0.822 0.203 0.203 218 1HB ALA 34 3HB ALA 34 1.530 0.539 0.539 219 2HB ALA 34 2HB ALA 34 2.648 -0.785 -0.785 220 3HB ALA 34 1HB ALA 34 2.746 0.705 0.705 221 H SER 35 H SER 35 1.753 -0.759 -0.759 222 HA SER 35 HA SER 35 1.906 -3.482 -3.482 223 1HB SER 35 2HB SER 35 3.721 -2.940 -2.940 224 2HB SER 35 1HB SER 35 2.319 -1.881 -1.881 225 HG SER 35 HG SER 35 4.895 -1.371 -1.371 226 H TYR 36 H TYR 36 4.062 -1.537 -1.537 227 HA TYR 36 HA TYR 36 5.350 -3.977 -3.977 228 1HB TYR 36 2HB TYR 36 6.609 -2.960 -2.960 229 2HB TYR 36 1HB TYR 36 7.242 -1.841 -1.841 230 HD1 TYR 36 HD2 TYR 36 6.341 -5.466 -5.466 231 HD2 TYR 36 HD1 TYR 36 9.446 -2.505 -2.505 232 HE1 TYR 36 HE2 TYR 36 7.943 -7.197 -7.197 233 HE2 TYR 36 HE1 TYR 36 11.048 -4.236 -4.236 234 HH TYR 36 HH TYR 36 11.205 -6.349 -6.349 235 H TYR 37 H TYR 37 7.585 -2.223 -2.223 236 HA TYR 37 HA TYR 37 6.485 -0.073 -0.073 237 1HB TYR 37 2HB TYR 37 5.172 -1.764 -1.764 238 2HB TYR 37 1HB TYR 37 6.602 -2.765 -2.765 239 HD1 TYR 37 HD1 TYR 37 6.231 0.934 0.934 240 HD2 TYR 37 HD2 TYR 37 6.890 -2.820 -2.820 241 HE1 TYR 37 HE1 TYR 37 6.709 2.134 2.134 242 HE2 TYR 37 HE2 TYR 37 7.368 -1.621 -1.621 243 HH TYR 37 HH TYR 37 7.622 0.355 0.355 244 H THR 38 H THR 38 8.437 -2.487 -2.487 245 HA THR 38 HA THR 38 10.788 -0.676 -0.676 246 HB THR 38 HB THR 38 10.044 -1.013 -1.013 247 HG1 THR 38 HG1 THR 38 12.059 -1.071 -1.071 248 1HG2 THR 38 2HG2 THR 38 9.555 -3.628 -3.628 249 2HG2 THR 38 1HG2 THR 38 10.893 -3.774 -3.774 250 3HG2 THR 38 3HG2 THR 38 9.381 -3.021 -3.021 251 H ILE 39 H ILE 39 12.925 -2.121 -2.121 252 HA ILE 39 HA ILE 39 12.966 -3.926 -3.926 253 HB ILE 39 HB ILE 39 15.037 -3.151 -3.151 254 1HG1 ILE 39 2HG1 ILE 39 16.030 -2.329 -2.329 255 2HG1 ILE 39 1HG1 ILE 39 14.330 -2.358 -2.358 256 1HG2 ILE 39 3HG2 ILE 39 15.038 -5.293 -5.293 257 2HG2 ILE 39 2HG2 ILE 39 16.492 -4.301 -4.301 258 3HG2 ILE 39 1HG2 ILE 39 15.926 -5.197 -5.197 259 1HD1 ILE 39 3HD1 ILE 39 15.339 -0.961 -0.961 260 2HD1 ILE 39 2HD1 ILE 39 15.125 -0.145 -0.145 261 3HD1 ILE 39 1HD1 ILE 39 13.733 -0.841 -0.841 262 H ILE 40 H ILE 40 12.166 -4.324 -4.324 263 HA ILE 40 HA ILE 40 12.400 -7.277 -7.277 264 HB ILE 40 HB ILE 40 14.287 -6.340 -6.340 265 1HG1 ILE 40 2HG1 ILE 40 12.352 -8.129 -8.129 266 2HG1 ILE 40 1HG1 ILE 40 13.350 -8.691 -8.691 267 1HG2 ILE 40 3HG2 ILE 40 12.086 -4.986 -4.986 268 2HG2 ILE 40 2HG2 ILE 40 12.750 -6.087 -6.087 269 3HG2 ILE 40 1HG2 ILE 40 13.790 -4.885 -4.885 270 1HD1 ILE 40 3HD1 ILE 40 15.034 -7.248 -7.248 271 2HD1 ILE 40 2HD1 ILE 40 14.091 -8.401 -8.401 272 3HD1 ILE 40 1HD1 ILE 40 15.086 -8.965 -8.965 273 H ALA 41 H ALA 41 10.102 -5.491 -5.491 274 HA ALA 41 HA ALA 41 8.205 -6.947 -6.947 275 1HB ALA 41 1HB ALA 41 9.474 -4.920 -4.920 276 2HB ALA 41 3HB ALA 41 7.918 -4.231 -4.231 277 3HB ALA 41 2HB ALA 41 7.980 -5.748 -5.748 278 H ASP 42 H ASP 42 5.978 -6.095 -6.095 279 HA ASP 42 HA ASP 42 5.824 -4.360 -4.360 280 1HB ASP 42 2HB ASP 42 4.930 -6.980 -6.980 281 2HB ASP 42 1HB ASP 42 3.472 -6.011 -6.011 282 H CYS 43 H CYS 43 2.887 -4.255 -4.255 283 HA CYS 43 HA CYS 43 2.292 -3.068 -3.068 284 1HB CYS 43 2HB CYS 43 3.104 -1.369 -1.369 285 2HB CYS 43 1HB CYS 43 1.725 -0.820 -0.820 286 H CYS 44 H CYS 44 0.418 -4.312 -4.312 287 HA CYS 44 HA CYS 44 -1.444 -4.046 -4.046 288 1HB CYS 44 2HB CYS 44 -0.824 -6.137 -6.137 289 2HB CYS 44 1HB CYS 44 -2.549 -5.773 -5.773 290 H ARG 45 H ARG 45 -3.837 -3.908 -3.908 291 HA ARG 45 HA ARG 45 -4.100 -2.042 -2.042 292 1HB ARG 45 2HB ARG 45 -4.439 -1.337 -1.337 293 2HB ARG 45 1HB ARG 45 -6.086 -1.748 -1.748 294 1HG ARG 45 2HG ARG 45 -5.112 -0.286 -0.286 295 2HG ARG 45 1HG ARG 45 -4.461 0.557 0.557 296 1HD ARG 45 2HD ARG 45 -7.373 -0.228 -0.228 297 2HD ARG 45 1HD ARG 45 -6.740 1.365 1.365 298 HE ARG 45 HE ARG 45 -6.290 0.344 0.344 299 1HH1 ARG 45 2HH1 ARG 45 -6.165 3.170 3.170 300 2HH1 ARG 45 1HH1 ARG 45 -7.397 3.991 3.991 301 1HH2 ARG 45 1HH2 ARG 45 -8.591 1.107 1.107 302 2HH2 ARG 45 2HH2 ARG 45 -8.770 2.824 2.824 303 H LYS 46 H LYS 46 -5.062 -3.369 -3.369 304 HA LYS 46 HA LYS 46 -6.744 -5.572 -5.572 305 1HB LYS 46 2HB LYS 46 -5.715 -4.540 -4.540 306 2HB LYS 46 1HB LYS 46 -7.328 -3.840 -3.840 307 1HG LYS 46 2HG LYS 46 -8.363 -6.013 -6.013 308 2HG LYS 46 1HG LYS 46 -6.831 -6.785 -6.785 309 1HD LYS 46 2HD LYS 46 -5.935 -5.918 -5.918 310 2HD LYS 46 1HD LYS 46 -7.595 -5.478 -5.478 311 1HE LYS 46 2HE LYS 46 -8.202 -7.911 -7.911 312 2HE LYS 46 1HE LYS 46 -6.469 -8.234 -8.234 313 1HZ LYS 46 2HZ LYS 46 -7.217 -6.711 -6.711 314 2HZ LYS 46 1HZ LYS 46 -8.229 -8.072 -8.072 315 3HZ LYS 46 3HZ LYS 46 -6.545 -8.271 -8.271 316 H LYS 47 H LYS 47 -8.216 -5.009 -5.009 317 HA LYS 47 HA LYS 47 -10.133 -4.004 -4.004 318 1HB LYS 47 2HB LYS 47 -10.903 -4.653 -4.653 319 2HB LYS 47 1HB LYS 47 -12.074 -4.048 -4.048 320 1HG LYS 47 2HG LYS 47 -11.686 -5.927 -5.927 321 2HG LYS 47 1HG LYS 47 -10.334 -6.481 -6.481 322 1HD LYS 47 2HD LYS 47 -12.059 -7.859 -7.859 323 2HD LYS 47 1HD LYS 47 -12.125 -6.536 -6.536 324 1HE LYS 47 2HE LYS 47 -14.368 -7.204 -7.204 325 2HE LYS 47 1HE LYS 47 -13.959 -5.499 -5.499 326 1HZ LYS 47 3HZ LYS 47 -13.255 -7.445 -7.445 327 2HZ LYS 47 2HZ LYS 47 -14.825 -6.800 -6.800 328 3HZ LYS 47 1HZ LYS 47 -13.490 -5.770 -5.770 329 H LYS 48 H LYS 48 -9.277 -1.868 -1.868 330 HA LYS 48 HA LYS 48 -9.068 0.452 0.452 331 1HB LYS 48 2HB LYS 48 -11.841 -0.304 -0.304 332 2HB LYS 48 1HB LYS 48 -11.291 1.365 1.365 333 1HG LYS 48 2HG LYS 48 -10.569 1.148 1.148 334 2HG LYS 48 1HG LYS 48 -11.595 -0.287 -0.287 335 1HD LYS 48 2HD LYS 48 -13.260 1.501 1.501 336 2HD LYS 48 1HD LYS 48 -12.353 2.568 2.568 337 1HE LYS 48 2HE LYS 48 -13.006 0.191 0.191 338 2HE LYS 48 1HE LYS 48 -14.476 0.790 0.790 339 1HZ LYS 48 1HZ LYS 48 -12.621 2.434 2.434 340 2HZ LYS 48 3HZ LYS 48 -14.088 1.787 1.787 341 3HZ LYS 48 2HZ LYS 48 -14.087 2.951 2.951 342 1H NH2 49 1HT LYS 48 -11.108 0.244 0.244 343 2H NH2 49 2HT LYS 48 -9.879 0.545 0.545 Start of MODEL 2 1 1H ALA 1 3H ALA 1 2.882 -3.440 -3.440 2 2H ALA 1 2H ALA 1 4.316 -4.349 -4.349 3 3H ALA 1 1H ALA 1 3.737 -3.613 -3.613 4 HA ALA 1 HA ALA 1 4.967 -1.842 -1.842 5 1HB ALA 1 3HB ALA 1 5.759 -3.712 -3.712 6 2HB ALA 1 2HB ALA 1 5.785 -2.075 -2.075 7 3HB ALA 1 1HB ALA 1 6.726 -2.463 -2.463 8 H ALA 2 H ALA 2 3.053 -0.508 -0.508 9 HA ALA 2 HA ALA 2 1.240 0.029 0.029 10 1HB ALA 2 3HB ALA 2 1.631 1.162 1.162 11 2HB ALA 2 2HB ALA 2 2.463 2.381 2.381 12 3HB ALA 2 1HB ALA 2 0.764 2.024 2.024 13 H CYS 3 H CYS 3 1.195 1.868 1.868 14 HA CYS 3 HA CYS 3 3.533 3.221 3.221 15 1HB CYS 3 2HB CYS 3 4.213 1.901 1.901 16 2HB CYS 3 1HB CYS 3 4.273 0.868 0.868 17 H LYS 4 H LYS 4 3.006 4.642 4.642 18 HA LYS 4 HA LYS 4 0.207 5.050 5.050 19 1HB LYS 4 2HB LYS 4 2.769 6.300 6.300 20 2HB LYS 4 1HB LYS 4 1.413 6.518 6.518 21 1HG LYS 4 2HG LYS 4 0.365 7.944 7.944 22 2HG LYS 4 1HG LYS 4 0.648 6.896 6.896 23 1HD LYS 4 2HD LYS 4 1.903 8.820 8.820 24 2HD LYS 4 1HD LYS 4 3.107 7.721 7.721 25 1HE LYS 4 2HE LYS 4 1.895 9.153 9.153 26 2HE LYS 4 1HE LYS 4 2.391 10.318 10.318 27 1HZ LYS 4 2HZ LYS 4 4.280 8.190 8.190 28 2HZ LYS 4 1HZ LYS 4 4.044 9.349 9.349 29 3HZ LYS 4 3HZ LYS 4 4.560 9.834 9.834 30 H CYS 5 H CYS 5 -0.180 5.487 5.487 31 HA CYS 5 HA CYS 5 0.684 3.016 3.016 32 1HB CYS 5 2HB CYS 5 -2.149 3.976 3.976 33 2HB CYS 5 1HB CYS 5 -1.723 2.877 2.877 34 H ASP 6 H ASP 6 0.491 3.211 3.211 35 HA ASP 6 HA ASP 6 1.472 5.535 5.535 36 1HB ASP 6 2HB ASP 6 0.981 3.211 3.211 37 2HB ASP 6 1HB ASP 6 -0.576 3.921 3.921 38 H ASP 7 H ASP 7 -1.891 4.812 4.812 39 HA ASP 7 HA ASP 7 -2.524 7.677 7.677 40 1HB ASP 7 2HB ASP 7 -4.510 7.201 7.201 41 2HB ASP 7 1HB ASP 7 -3.033 6.696 6.696 42 H GLU 8 H GLU 8 -2.673 7.428 7.428 43 HA GLU 8 HA GLU 8 -4.570 5.617 5.617 44 1HB GLU 8 2HB GLU 8 -3.657 8.239 8.239 45 2HB GLU 8 1HB GLU 8 -4.121 6.761 6.761 46 1HG GLU 8 2HG GLU 8 -2.056 5.953 5.953 47 2HG GLU 8 1HG GLU 8 -1.528 7.524 7.524 48 H GLY 9 H GLY 9 -4.743 8.976 8.976 49 1HA GLY 9 2HA GLY 9 -7.321 9.139 9.139 50 2HA GLY 9 1HA GLY 9 -7.524 9.236 9.236 51 HA PRO 10 HA PRO 10 -6.777 13.552 13.552 52 1HB PRO 10 2HB PRO 10 -8.779 14.572 14.572 53 2HB PRO 10 1HB PRO 10 -9.047 13.930 13.930 54 1HG PRO 10 2HG PRO 10 -9.739 12.741 12.741 55 2HG PRO 10 1HG PRO 10 -10.498 12.501 12.501 56 1HD PRO 10 2HD PRO 10 -8.696 10.723 10.723 57 2HD PRO 10 1HD PRO 10 -9.238 10.636 10.636 58 H ASP 11 H ASP 11 -7.965 13.032 13.032 59 HA ASP 11 HA ASP 11 -6.996 13.588 13.588 60 1HB ASP 11 2HB ASP 11 -4.399 13.390 13.390 61 2HB ASP 11 1HB ASP 11 -4.573 13.321 13.321 62 H ILE 12 H ILE 12 -5.194 15.281 15.281 63 HA ILE 12 HA ILE 12 -5.211 17.715 17.715 64 HB ILE 12 HB ILE 12 -7.243 17.648 17.648 65 1HG1 ILE 12 2HG1 ILE 12 -6.283 19.719 19.719 66 2HG1 ILE 12 1HG1 ILE 12 -7.033 20.014 20.014 67 1HG2 ILE 12 2HG2 ILE 12 -6.000 16.677 16.677 68 2HG2 ILE 12 1HG2 ILE 12 -5.088 18.182 18.182 69 3HG2 ILE 12 3HG2 ILE 12 -6.828 18.178 18.178 70 1HD1 ILE 12 3HD1 ILE 12 -4.482 19.428 19.428 71 2HD1 ILE 12 2HD1 ILE 12 -4.190 20.197 20.197 72 3HD1 ILE 12 1HD1 ILE 12 -5.065 21.065 21.065 73 H ARG 13 H ARG 13 -4.145 16.205 16.205 74 HA ARG 13 HA ARG 13 -1.863 18.062 18.062 75 1HB ARG 13 2HB ARG 13 -3.225 17.034 17.034 76 2HB ARG 13 1HB ARG 13 -2.219 15.609 15.609 77 1HG ARG 13 2HG ARG 13 -0.888 16.748 16.748 78 2HG ARG 13 1HG ARG 13 -0.267 17.417 17.417 79 1HD ARG 13 2HD ARG 13 -0.810 19.151 19.151 80 2HD ARG 13 1HD ARG 13 -1.649 19.383 19.383 81 HE ARG 13 HE ARG 13 -3.696 18.848 18.848 82 1HH1 ARG 13 1HH2 ARG 13 -1.452 19.636 19.636 83 2HH1 ARG 13 2HH2 ARG 13 -2.133 18.713 18.713 84 1HH2 ARG 13 2HH1 ARG 13 -4.371 17.011 17.011 85 2HH2 ARG 13 1HH1 ARG 13 -3.785 17.226 17.226 86 H THR 14 H THR 14 -1.995 14.488 14.488 87 HA THR 14 HA THR 14 0.205 14.383 14.383 88 HB THR 14 HB THR 14 0.831 12.367 12.367 89 HG1 THR 14 HG1 THR 14 1.048 13.872 13.872 90 1HG2 THR 14 2HG2 THR 14 2.084 14.457 14.457 91 2HG2 THR 14 1HG2 THR 14 2.232 14.919 14.919 92 3HG2 THR 14 3HG2 THR 14 2.862 13.366 13.366 93 H ALA 15 H ALA 15 -0.921 11.727 11.727 94 HA ALA 15 HA ALA 15 -2.895 10.750 10.750 95 1HB ALA 15 1HB ALA 15 -0.067 9.973 9.973 96 2HB ALA 15 3HB ALA 15 -1.202 8.623 8.623 97 3HB ALA 15 2HB ALA 15 -1.409 9.907 9.907 98 HA PRO 16 HA PRO 16 -3.725 8.394 8.394 99 1HB PRO 16 2HB PRO 16 -5.682 6.814 6.814 100 2HB PRO 16 1HB PRO 16 -5.918 8.525 8.525 101 1HG PRO 16 2HG PRO 16 -5.623 7.219 7.219 102 2HG PRO 16 1HG PRO 16 -6.428 8.736 8.736 103 1HD PRO 16 2HD PRO 16 -3.854 8.451 8.451 104 2HD PRO 16 1HD PRO 16 -4.570 9.951 9.951 105 H LEU 17 H LEU 17 -1.731 7.334 7.334 106 HA LEU 17 HA LEU 17 -0.662 5.314 5.314 107 1HB LEU 17 2HB LEU 17 -1.034 5.526 5.526 108 2HB LEU 17 1HB LEU 17 -0.679 3.897 3.897 109 HG LEU 17 HG LEU 17 1.282 4.795 4.795 110 1HD1 LEU 17 1HD1 LEU 17 0.148 7.337 7.337 111 2HD1 LEU 17 3HD1 LEU 17 1.906 7.197 7.197 112 3HD1 LEU 17 2HD1 LEU 17 0.984 7.030 7.030 113 1HD2 LEU 17 2HD2 LEU 17 1.050 4.266 4.266 114 2HD2 LEU 17 1HD2 LEU 17 2.574 4.485 4.485 115 3HD2 LEU 17 3HD2 LEU 17 1.836 5.845 5.845 116 H THR 18 H THR 18 -2.763 4.823 4.823 117 HA THR 18 HA THR 18 -4.488 2.776 2.776 118 HB THR 18 HB THR 18 -5.725 2.855 2.855 119 HG1 THR 18 HG1 THR 18 -4.273 2.911 2.911 120 1HG2 THR 18 3HG2 THR 18 -4.848 5.361 5.361 121 2HG2 THR 18 2HG2 THR 18 -5.622 5.558 5.558 122 3HG2 THR 18 1HG2 THR 18 -6.477 4.738 4.738 123 H GLY 19 H GLY 19 -1.440 2.558 2.558 124 1HA GLY 19 2HA GLY 19 -1.765 0.041 0.041 125 2HA GLY 19 1HA GLY 19 -0.281 0.993 0.993 126 H THR 20 H THR 20 -1.342 -1.877 -1.877 127 HA THR 20 HA THR 20 -0.008 -1.752 -1.752 128 HB THR 20 HB THR 20 -1.913 -3.893 -3.893 129 HG1 THR 20 HG1 THR 20 -2.337 -1.503 -1.503 130 1HG2 THR 20 1HG2 THR 20 -0.765 -3.165 -3.165 131 2HG2 THR 20 3HG2 THR 20 -2.078 -4.319 -4.319 132 3HG2 THR 20 2HG2 THR 20 -0.486 -4.649 -4.649 133 H VAL 21 H VAL 21 2.120 -2.119 -2.119 134 HA VAL 21 HA VAL 21 3.035 -3.841 -3.841 135 HB VAL 21 HB VAL 21 4.234 -3.252 -3.252 136 1HG1 VAL 21 3HG1 VAL 21 5.180 -4.952 -4.952 137 2HG1 VAL 21 2HG1 VAL 21 6.369 -3.954 -3.954 138 3HG1 VAL 21 1HG1 VAL 21 5.435 -5.154 -5.154 139 1HG2 VAL 21 3HG2 VAL 21 3.921 -1.354 -1.354 140 2HG2 VAL 21 2HG2 VAL 21 5.617 -1.685 -1.685 141 3HG2 VAL 21 1HG2 VAL 21 4.910 -2.230 -2.230 142 H ASP 22 H ASP 22 3.173 -6.044 -6.044 143 HA ASP 22 HA ASP 22 2.439 -7.723 -7.723 144 1HB ASP 22 2HB ASP 22 1.129 -7.489 -7.489 145 2HB ASP 22 1HB ASP 22 1.678 -9.141 -9.141 146 H LEU 23 H LEU 23 4.816 -7.919 -7.919 147 HA LEU 23 HA LEU 23 6.671 -8.803 -8.803 148 1HB LEU 23 2HB LEU 23 6.315 -9.150 -9.150 149 2HB LEU 23 1HB LEU 23 7.330 -10.377 -10.377 150 HG LEU 23 HG LEU 23 8.814 -8.720 -8.720 151 1HD1 LEU 23 3HD1 LEU 23 6.759 -6.711 -6.711 152 2HD1 LEU 23 2HD1 LEU 23 8.351 -6.281 -6.281 153 3HD1 LEU 23 1HD1 LEU 23 7.175 -7.065 -7.065 154 1HD2 LEU 23 2HD2 LEU 23 8.009 -8.401 -8.401 155 2HD2 LEU 23 1HD2 LEU 23 9.514 -9.024 -9.024 156 3HD2 LEU 23 3HD2 LEU 23 9.202 -7.287 -7.287 157 H GLY 24 H GLY 24 7.030 -10.676 -10.676 158 1HA GLY 24 2HA GLY 24 6.889 -13.122 -13.122 159 2HA GLY 24 1HA GLY 24 5.369 -13.059 -13.059 160 H SER 25 H SER 25 3.695 -11.510 -11.510 161 HA SER 25 HA SER 25 3.657 -10.937 -10.937 162 1HB SER 25 2HB SER 25 4.110 -13.040 -13.040 163 2HB SER 25 1HB SER 25 3.387 -13.865 -13.865 164 HG SER 25 HG SER 25 1.576 -13.920 -13.920 165 H CYS 26 H CYS 26 1.627 -10.139 -10.139 166 HA CYS 26 HA CYS 26 -0.269 -9.477 -9.477 167 1HB CYS 26 2HB CYS 26 -0.437 -9.914 -9.914 168 2HB CYS 26 1HB CYS 26 -1.931 -9.650 -9.650 169 H ASN 27 H ASN 27 -1.942 -10.523 -10.523 170 HA ASN 27 HA ASN 27 -2.283 -13.421 -13.421 171 1HB ASN 27 2HB ASN 27 -1.960 -11.976 -11.976 172 2HB ASN 27 1HB ASN 27 -3.540 -12.761 -12.761 173 1HD2 ASN 27 2HD2 ASN 27 -1.905 -15.726 -15.726 174 2HD2 ASN 27 1HD2 ASN 27 -3.078 -14.555 -14.555 175 H ALA 28 H ALA 28 -4.635 -14.151 -14.151 176 HA ALA 28 HA ALA 28 -6.489 -12.880 -12.880 177 1HB ALA 28 2HB ALA 28 -6.471 -15.300 -15.300 178 2HB ALA 28 1HB ALA 28 -7.422 -14.538 -14.538 179 3HB ALA 28 3HB ALA 28 -8.007 -14.523 -14.523 180 H GLY 29 H GLY 29 -7.826 -11.157 -11.157 181 1HA GLY 29 2HA GLY 29 -9.370 -9.914 -9.914 182 2HA GLY 29 1HA GLY 29 -8.317 -10.299 -10.299 183 H TRP 30 H TRP 30 -6.014 -9.704 -9.704 184 HA TRP 30 HA TRP 30 -6.149 -6.730 -6.730 185 1HB TRP 30 2HB TRP 30 -3.718 -8.536 -8.536 186 2HB TRP 30 1HB TRP 30 -3.695 -6.777 -6.777 187 HD1 TRP 30 HD1 TRP 30 -4.912 -9.895 -9.895 188 HE1 TRP 30 HE1 TRP 30 -5.350 -9.266 -9.266 189 HE3 TRP 30 HE3 TRP 30 -4.232 -4.840 -4.840 190 HZ2 TRP 30 HZ2 TRP 30 -5.404 -6.927 -6.927 191 HZ3 TRP 30 HZ3 TRP 30 -4.481 -3.437 -3.437 192 HH2 TRP 30 HH2 TRP 30 -5.065 -4.472 -4.472 193 H GLU 31 H GLU 31 -4.786 -5.557 -5.557 194 HA GLU 31 HA GLU 31 -4.239 -7.097 -7.097 195 1HB GLU 31 2HB GLU 31 -6.497 -6.400 -6.400 196 2HB GLU 31 1HB GLU 31 -6.177 -4.782 -4.782 197 1HG GLU 31 2HG GLU 31 -6.236 -4.901 -4.901 198 2HG GLU 31 1HG GLU 31 -4.715 -4.284 -4.284 199 H LYS 32 H LYS 32 -2.251 -6.482 -6.482 200 HA LYS 32 HA LYS 32 -0.583 -4.577 -4.577 201 1HB LYS 32 2HB LYS 32 0.307 -6.062 -6.062 202 2HB LYS 32 1HB LYS 32 -0.818 -5.478 -5.478 203 1HG LYS 32 2HG LYS 32 0.275 -3.193 -3.193 204 2HG LYS 32 1HG LYS 32 1.515 -3.984 -3.984 205 1HD LYS 32 2HD LYS 32 2.515 -4.186 -4.186 206 2HD LYS 32 1HD LYS 32 1.535 -5.651 -5.651 207 1HE LYS 32 2HE LYS 32 0.163 -4.837 -4.837 208 2HE LYS 32 1HE LYS 32 0.103 -3.235 -3.235 209 1HZ LYS 32 1HZ LYS 32 2.697 -3.748 -3.748 210 2HZ LYS 32 3HZ LYS 32 1.562 -4.018 -4.018 211 3HZ LYS 32 2HZ LYS 32 1.611 -2.516 -2.516 212 H CYS 33 H CYS 33 -0.085 -2.345 -2.345 213 HA CYS 33 HA CYS 33 -2.153 -0.942 -0.942 214 1HB CYS 33 2HB CYS 33 -2.544 0.706 0.706 215 2HB CYS 33 1HB CYS 33 -2.702 -0.865 -0.865 216 H ALA 34 H ALA 34 1.053 -1.521 -1.521 217 HA ALA 34 HA ALA 34 1.743 1.056 1.056 218 1HB ALA 34 1HB ALA 34 2.303 0.822 0.822 219 2HB ALA 34 3HB ALA 34 3.697 -0.054 -0.054 220 3HB ALA 34 2HB ALA 34 3.415 1.620 1.620 221 H SER 35 H SER 35 2.658 0.508 0.508 222 HA SER 35 HA SER 35 3.396 -2.019 -2.019 223 1HB SER 35 2HB SER 35 4.042 0.735 0.735 224 2HB SER 35 1HB SER 35 5.283 -0.433 -0.433 225 HG SER 35 HG SER 35 3.501 -0.137 -0.137 226 H TYR 36 H TYR 36 4.516 -3.261 -3.261 227 HA TYR 36 HA TYR 36 6.383 -4.055 -4.055 228 1HB TYR 36 2HB TYR 36 7.366 -3.533 -3.533 229 2HB TYR 36 1HB TYR 36 8.089 -2.132 -2.132 230 HD1 TYR 36 HD2 TYR 36 7.436 -5.578 -5.578 231 HD2 TYR 36 HD1 TYR 36 10.374 -2.626 -2.626 232 HE1 TYR 36 HE2 TYR 36 9.223 -7.022 -7.022 233 HE2 TYR 36 HE1 TYR 36 12.160 -4.071 -4.071 234 HH TYR 36 HH TYR 36 11.408 -7.289 -7.289 235 H TYR 37 H TYR 37 5.281 -2.689 -2.689 236 HA TYR 37 HA TYR 37 5.847 -0.137 -0.137 237 1HB TYR 37 2HB TYR 37 4.461 -1.514 -1.514 238 2HB TYR 37 1HB TYR 37 5.763 -2.672 -2.672 239 HD1 TYR 37 HD1 TYR 37 5.976 1.048 1.048 240 HD2 TYR 37 HD2 TYR 37 6.058 -2.583 -2.583 241 HE1 TYR 37 HE1 TYR 37 6.697 2.324 2.324 242 HE2 TYR 37 HE2 TYR 37 6.780 -1.309 -1.309 243 HH TYR 37 HH TYR 37 7.815 1.971 1.971 244 H THR 38 H THR 38 7.690 -2.399 -2.399 245 HA THR 38 HA THR 38 10.077 -0.690 -0.690 246 HB THR 38 HB THR 38 9.361 -1.210 -1.210 247 HG1 THR 38 HG1 THR 38 11.363 -1.483 -1.483 248 1HG2 THR 38 3HG2 THR 38 8.943 -3.784 -3.784 249 2HG2 THR 38 2HG2 THR 38 10.222 -3.951 -3.951 250 3HG2 THR 38 1HG2 THR 38 8.666 -3.258 -3.258 251 H ILE 39 H ILE 39 11.383 -3.539 -3.539 252 HA ILE 39 HA ILE 39 11.722 -4.472 -4.472 253 HB ILE 39 HB ILE 39 13.706 -4.292 -4.292 254 1HG1 ILE 39 2HG1 ILE 39 13.376 -2.335 -2.335 255 2HG1 ILE 39 1HG1 ILE 39 15.003 -3.013 -3.013 256 1HG2 ILE 39 1HG2 ILE 39 13.746 -5.986 -5.986 257 2HG2 ILE 39 3HG2 ILE 39 15.245 -5.436 -5.436 258 3HG2 ILE 39 2HG2 ILE 39 14.128 -6.459 -6.459 259 1HD1 ILE 39 1HD1 ILE 39 13.404 -4.443 -4.443 260 2HD1 ILE 39 3HD1 ILE 39 13.106 -2.724 -2.724 261 3HD1 ILE 39 2HD1 ILE 39 14.751 -3.356 -3.356 262 H ILE 40 H ILE 40 10.345 -5.193 -5.193 263 HA ILE 40 HA ILE 40 10.339 -8.093 -8.093 264 HB ILE 40 HB ILE 40 11.131 -6.844 -6.844 265 1HG1 ILE 40 2HG1 ILE 40 12.872 -7.318 -7.318 266 2HG1 ILE 40 1HG1 ILE 40 13.123 -8.187 -8.187 267 1HG2 ILE 40 1HG2 ILE 40 9.895 -9.484 -9.484 268 2HG2 ILE 40 3HG2 ILE 40 11.211 -9.457 -9.457 269 3HG2 ILE 40 2HG2 ILE 40 9.759 -8.495 -8.495 270 1HD1 ILE 40 2HD1 ILE 40 12.032 -10.183 -10.183 271 2HD1 ILE 40 1HD1 ILE 40 11.783 -9.318 -9.318 272 3HD1 ILE 40 3HD1 ILE 40 13.419 -9.693 -9.693 273 H ALA 41 H ALA 41 8.557 -5.495 -5.495 274 HA ALA 41 HA ALA 41 6.221 -6.953 -6.953 275 1HB ALA 41 2HB ALA 41 7.060 -4.168 -4.168 276 2HB ALA 41 1HB ALA 41 5.517 -4.921 -4.921 277 3HB ALA 41 3HB ALA 41 7.021 -5.607 -5.607 278 H ASP 42 H ASP 42 4.172 -5.545 -5.545 279 HA ASP 42 HA ASP 42 4.472 -3.951 -3.951 280 1HB ASP 42 2HB ASP 42 3.306 -6.610 -6.610 281 2HB ASP 42 1HB ASP 42 2.124 -5.437 -5.437 282 H CYS 43 H CYS 43 3.692 -3.626 -3.626 283 HA CYS 43 HA CYS 43 2.014 -2.559 -2.559 284 1HB CYS 43 2HB CYS 43 2.270 -1.016 -1.016 285 2HB CYS 43 1HB CYS 43 1.088 -0.523 -0.523 286 H CYS 44 H CYS 44 0.482 -4.279 -4.279 287 HA CYS 44 HA CYS 44 -1.596 -4.350 -4.350 288 1HB CYS 44 2HB CYS 44 -0.330 -6.346 -6.346 289 2HB CYS 44 1HB CYS 44 -1.912 -6.217 -6.217 290 H ARG 45 H ARG 45 -3.344 -3.075 -3.075 291 HA ARG 45 HA ARG 45 -4.047 -2.268 -2.268 292 1HB ARG 45 2HB ARG 45 -3.976 -0.490 -0.490 293 2HB ARG 45 1HB ARG 45 -5.110 -1.373 -1.373 294 1HG ARG 45 2HG ARG 45 -6.733 -1.297 -1.297 295 2HG ARG 45 1HG ARG 45 -5.637 -0.120 -0.120 296 1HD ARG 45 2HD ARG 45 -7.013 1.335 1.335 297 2HD ARG 45 1HD ARG 45 -5.851 0.994 0.994 298 HE ARG 45 HE ARG 45 -7.709 -0.963 -0.963 299 1HH1 ARG 45 2HH1 ARG 45 -9.246 1.367 1.367 300 2HH1 ARG 45 1HH1 ARG 45 -10.119 2.039 2.039 301 1HH2 ARG 45 1HH2 ARG 45 -8.267 0.355 0.355 302 2HH2 ARG 45 2HH2 ARG 45 -9.564 1.466 1.466 303 H LYS 46 H LYS 46 -5.985 -2.880 -2.880 304 HA LYS 46 HA LYS 46 -7.169 -5.347 -5.347 305 1HB LYS 46 2HB LYS 46 -7.634 -3.235 -3.235 306 2HB LYS 46 1HB LYS 46 -9.178 -3.776 -3.776 307 1HG LYS 46 2HG LYS 46 -8.063 -6.177 -6.177 308 2HG LYS 46 1HG LYS 46 -7.177 -5.282 -5.282 309 1HD LYS 46 2HD LYS 46 -9.100 -4.783 -4.783 310 2HD LYS 46 1HD LYS 46 -10.154 -4.956 -4.956 311 1HE LYS 46 2HE LYS 46 -8.871 -7.463 -7.463 312 2HE LYS 46 1HE LYS 46 -9.473 -6.931 -6.931 313 1HZ LYS 46 2HZ LYS 46 -11.204 -6.684 -6.684 314 2HZ LYS 46 1HZ LYS 46 -11.020 -8.206 -8.206 315 3HZ LYS 46 3HZ LYS 46 -11.627 -6.904 -6.904 316 H LYS 47 H LYS 47 -7.964 -5.678 -5.678 317 HA LYS 47 HA LYS 47 -9.078 -3.895 -3.895 318 1HB LYS 47 2HB LYS 47 -9.568 -6.795 -6.795 319 2HB LYS 47 1HB LYS 47 -10.649 -5.969 -5.969 320 1HG LYS 47 2HG LYS 47 -8.482 -5.085 -5.085 321 2HG LYS 47 1HG LYS 47 -7.669 -6.368 -6.368 322 1HD LYS 47 2HD LYS 47 -8.404 -7.938 -7.938 323 2HD LYS 47 1HD LYS 47 -10.067 -7.373 -7.373 324 1HE LYS 47 2HE LYS 47 -8.056 -5.863 -5.863 325 2HE LYS 47 1HE LYS 47 -8.957 -7.222 -7.222 326 1HZ LYS 47 1HZ LYS 47 -10.353 -5.040 -5.040 327 2HZ LYS 47 3HZ LYS 47 -9.929 -4.876 -4.876 328 3HZ LYS 47 2HZ LYS 47 -10.964 -6.132 -6.132 329 H LYS 48 H LYS 48 -10.473 -2.302 -2.302 330 HA LYS 48 HA LYS 48 -13.221 -2.997 -2.997 331 1HB LYS 48 2HB LYS 48 -11.687 -3.216 -3.216 332 2HB LYS 48 1HB LYS 48 -12.194 -1.530 -1.530 333 1HG LYS 48 2HG LYS 48 -14.232 -2.176 -2.176 334 2HG LYS 48 1HG LYS 48 -14.454 -3.086 -3.086 335 1HD LYS 48 2HD LYS 48 -12.798 -4.772 -4.772 336 2HD LYS 48 1HD LYS 48 -13.635 -4.039 -4.039 337 1HE LYS 48 2HE LYS 48 -14.911 -5.974 -5.974 338 2HE LYS 48 1HE LYS 48 -15.814 -4.546 -4.546 339 1HZ LYS 48 3HZ LYS 48 -13.904 -5.545 -5.545 340 2HZ LYS 48 2HZ LYS 48 -15.213 -6.581 -6.581 341 3HZ LYS 48 1HZ LYS 48 -15.492 -4.995 -4.995 342 1H NH2 49 1HT LYS 48 -10.662 -0.513 -0.513 343 2H NH2 49 2HT LYS 48 -11.648 0.773 0.773 Start of MODEL 3 1 1H ALA 1 3H ALA 1 3.782 -3.222 -3.222 2 2H ALA 1 2H ALA 1 5.361 -3.731 -3.731 3 3H ALA 1 1H ALA 1 4.480 -2.817 -2.817 4 HA ALA 1 HA ALA 1 5.586 -1.073 -1.073 5 1HB ALA 1 1HB ALA 1 6.323 -3.109 -3.109 6 2HB ALA 1 3HB ALA 1 6.212 -1.493 -1.493 7 3HB ALA 1 2HB ALA 1 7.289 -1.793 -1.793 8 H ALA 2 H ALA 2 3.007 -0.776 -0.776 9 HA ALA 2 HA ALA 2 1.348 -0.588 -0.588 10 1HB ALA 2 2HB ALA 2 1.389 0.521 0.521 11 2HB ALA 2 1HB ALA 2 1.105 1.866 1.866 12 3HB ALA 2 3HB ALA 2 0.027 0.470 0.470 13 H CYS 3 H CYS 3 1.506 0.447 0.447 14 HA CYS 3 HA CYS 3 3.267 2.863 2.863 15 1HB CYS 3 2HB CYS 3 4.000 2.172 2.172 16 2HB CYS 3 1HB CYS 3 4.226 0.803 0.803 17 H LYS 4 H LYS 4 2.677 4.250 4.250 18 HA LYS 4 HA LYS 4 -0.224 4.679 4.679 19 1HB LYS 4 2HB LYS 4 1.313 6.605 6.605 20 2HB LYS 4 1HB LYS 4 1.983 6.120 6.120 21 1HG LYS 4 2HG LYS 4 -0.361 6.298 6.298 22 2HG LYS 4 1HG LYS 4 -0.845 7.037 7.037 23 1HD LYS 4 2HD LYS 4 -0.326 8.882 8.882 24 2HD LYS 4 1HD LYS 4 1.120 8.673 8.673 25 1HE LYS 4 2HE LYS 4 2.272 7.541 7.541 26 2HE LYS 4 1HE LYS 4 0.797 7.413 7.413 27 1HZ LYS 4 3HZ LYS 4 0.795 9.962 9.962 28 2HZ LYS 4 2HZ LYS 4 2.436 9.796 9.796 29 3HZ LYS 4 1HZ LYS 4 1.868 9.219 9.219 30 H CYS 5 H CYS 5 -1.590 4.515 4.515 31 HA CYS 5 HA CYS 5 -1.100 2.349 2.349 32 1HB CYS 5 2HB CYS 5 -3.128 4.478 4.478 33 2HB CYS 5 1HB CYS 5 -2.937 3.849 3.849 34 H ASP 6 H ASP 6 -1.462 2.980 2.980 35 HA ASP 6 HA ASP 6 1.043 4.343 4.343 36 1HB ASP 6 2HB ASP 6 0.563 3.589 3.589 37 2HB ASP 6 1HB ASP 6 0.312 2.252 2.252 38 H ASP 7 H ASP 7 -2.342 5.089 5.089 39 HA ASP 7 HA ASP 7 -1.729 7.801 7.801 40 1HB ASP 7 2HB ASP 7 -3.630 7.815 7.815 41 2HB ASP 7 1HB ASP 7 -2.688 6.372 6.372 42 H GLU 8 H GLU 8 -1.930 7.505 7.505 43 HA GLU 8 HA GLU 8 -4.778 8.052 8.052 44 1HB GLU 8 2HB GLU 8 -2.568 6.654 6.654 45 2HB GLU 8 1HB GLU 8 -3.399 7.809 7.809 46 1HG GLU 8 2HG GLU 8 -4.935 5.848 5.848 47 2HG GLU 8 1HG GLU 8 -4.349 5.408 5.408 48 H GLY 9 H GLY 9 -3.144 10.058 10.058 49 1HA GLY 9 2HA GLY 9 -3.626 12.426 12.426 50 2HA GLY 9 1HA GLY 9 -2.518 11.899 11.899 51 HA PRO 10 HA PRO 10 -0.208 13.478 13.478 52 1HB PRO 10 2HB PRO 10 -0.213 16.180 16.180 53 2HB PRO 10 1HB PRO 10 -1.444 15.349 15.349 54 1HG PRO 10 2HG PRO 10 -1.647 16.484 16.484 55 2HG PRO 10 1HG PRO 10 -2.909 16.241 16.241 56 1HD PRO 10 2HD PRO 10 -2.428 14.605 14.605 57 2HD PRO 10 1HD PRO 10 -3.489 14.215 14.215 58 H ASP 11 H ASP 11 -0.168 15.034 15.034 59 HA ASP 11 HA ASP 11 2.809 14.965 14.965 60 1HB ASP 11 2HB ASP 11 1.114 16.970 16.970 61 2HB ASP 11 1HB ASP 11 1.451 16.191 16.191 62 H ILE 12 H ILE 12 2.806 15.068 15.068 63 HA ILE 12 HA ILE 12 1.898 12.307 12.307 64 HB ILE 12 HB ILE 12 4.023 11.670 11.670 65 1HG1 ILE 12 2HG1 ILE 12 4.517 13.937 13.937 66 2HG1 ILE 12 1HG1 ILE 12 5.906 13.194 13.194 67 1HG2 ILE 12 2HG2 ILE 12 4.426 13.136 13.136 68 2HG2 ILE 12 1HG2 ILE 12 5.514 11.910 11.910 69 3HG2 ILE 12 3HG2 ILE 12 3.870 11.473 11.473 70 1HD1 ILE 12 3HD1 ILE 12 4.642 14.576 14.576 71 2HD1 ILE 12 2HD1 ILE 12 4.491 15.658 15.658 72 3HD1 ILE 12 1HD1 ILE 12 6.084 15.105 15.105 73 H ARG 13 H ARG 13 1.415 15.327 15.327 74 HA ARG 13 HA ARG 13 1.887 15.211 15.211 75 1HB ARG 13 2HB ARG 13 0.478 17.350 17.350 76 2HB ARG 13 1HB ARG 13 1.072 17.498 17.498 77 1HG ARG 13 2HG ARG 13 3.304 17.567 17.567 78 2HG ARG 13 1HG ARG 13 2.988 16.713 16.713 79 1HD ARG 13 2HD ARG 13 2.736 18.662 18.662 80 2HD ARG 13 1HD ARG 13 1.476 19.162 19.162 81 HE ARG 13 HE ARG 13 4.388 19.608 19.608 82 1HH1 ARG 13 2HH1 ARG 13 1.264 20.058 20.058 83 2HH1 ARG 13 1HH1 ARG 13 1.443 21.749 21.749 84 1HH2 ARG 13 1HH2 ARG 13 4.549 21.989 21.989 85 2HH2 ARG 13 2HH2 ARG 13 3.303 22.842 22.842 86 H THR 14 H THR 14 -0.403 14.036 14.036 87 HA THR 14 HA THR 14 -2.504 14.162 14.162 88 HB THR 14 HB THR 14 -3.976 13.739 13.739 89 HG1 THR 14 HG1 THR 14 -1.828 14.091 14.091 90 1HG2 THR 14 2HG2 THR 14 -3.895 15.627 15.627 91 2HG2 THR 14 1HG2 THR 14 -3.204 16.572 16.572 92 3HG2 THR 14 3HG2 THR 14 -4.808 15.859 15.859 93 H ALA 15 H ALA 15 -0.894 12.272 12.272 94 HA ALA 15 HA ALA 15 -2.366 9.943 9.943 95 1HB ALA 15 3HB ALA 15 0.614 10.361 10.361 96 2HB ALA 15 2HB ALA 15 -0.071 8.749 8.749 97 3HB ALA 15 1HB ALA 15 -0.347 9.982 9.982 98 HA PRO 16 HA PRO 16 -2.388 9.021 9.021 99 1HB PRO 16 2HB PRO 16 -4.725 7.607 7.607 100 2HB PRO 16 1HB PRO 16 -4.660 9.373 9.373 101 1HG PRO 16 2HG PRO 16 -5.327 7.645 7.645 102 2HG PRO 16 1HG PRO 16 -5.830 9.306 9.306 103 1HD PRO 16 2HD PRO 16 -3.805 8.509 8.509 104 2HD PRO 16 1HD PRO 16 -4.125 10.167 10.167 105 H LEU 17 H LEU 17 -1.471 7.292 7.292 106 HA LEU 17 HA LEU 17 -0.562 5.170 5.170 107 1HB LEU 17 2HB LEU 17 -0.683 5.468 5.468 108 2HB LEU 17 1HB LEU 17 -0.257 3.902 3.902 109 HG LEU 17 HG LEU 17 1.741 5.332 5.332 110 1HD1 LEU 17 2HD1 LEU 17 1.564 3.612 3.612 111 2HD1 LEU 17 1HD1 LEU 17 1.344 4.989 4.989 112 3HD1 LEU 17 3HD1 LEU 17 2.837 4.823 4.823 113 1HD2 LEU 17 2HD2 LEU 17 0.469 7.082 7.082 114 2HD2 LEU 17 1HD2 LEU 17 0.725 7.518 7.518 115 3HD2 LEU 17 3HD2 LEU 17 2.107 7.283 7.283 116 H THR 18 H THR 18 -2.691 4.699 4.699 117 HA THR 18 HA THR 18 -4.503 3.015 3.015 118 HB THR 18 HB THR 18 -6.062 3.190 3.190 119 HG1 THR 18 HG1 THR 18 -5.209 3.456 3.456 120 1HG2 THR 18 1HG2 THR 18 -5.429 5.196 5.196 121 2HG2 THR 18 3HG2 THR 18 -5.046 5.982 5.982 122 3HG2 THR 18 2HG2 THR 18 -6.670 5.358 5.358 123 H GLY 19 H GLY 19 -1.725 2.444 2.444 124 1HA GLY 19 2HA GLY 19 -2.619 -0.020 -0.020 125 2HA GLY 19 1HA GLY 19 -1.042 0.746 0.746 126 H THR 20 H THR 20 -0.670 -1.770 -1.770 127 HA THR 20 HA THR 20 0.269 -1.874 -1.874 128 HB THR 20 HB THR 20 -1.582 -3.965 -3.965 129 HG1 THR 20 HG1 THR 20 -2.768 -2.302 -2.302 130 1HG2 THR 20 1HG2 THR 20 -0.144 -3.866 -3.866 131 2HG2 THR 20 3HG2 THR 20 -1.327 -5.083 -5.083 132 3HG2 THR 20 2HG2 THR 20 0.216 -4.974 -4.974 133 H VAL 21 H VAL 21 2.179 -3.018 -3.018 134 HA VAL 21 HA VAL 21 3.147 -4.299 -4.299 135 HB VAL 21 HB VAL 21 4.600 -3.031 -3.031 136 1HG1 VAL 21 2HG1 VAL 21 5.585 -4.896 -4.896 137 2HG1 VAL 21 1HG1 VAL 21 6.654 -3.660 -3.660 138 3HG1 VAL 21 3HG1 VAL 21 5.967 -4.894 -4.894 139 1HG2 VAL 21 2HG2 VAL 21 3.633 -1.752 -1.752 140 2HG2 VAL 21 1HG2 VAL 21 5.286 -1.416 -1.416 141 3HG2 VAL 21 3HG2 VAL 21 4.991 -2.479 -2.479 142 H ASP 22 H ASP 22 2.792 -6.475 -6.475 143 HA ASP 22 HA ASP 22 3.106 -7.835 -7.835 144 1HB ASP 22 2HB ASP 22 1.902 -8.751 -8.751 145 2HB ASP 22 1HB ASP 22 2.058 -9.780 -9.780 146 H LEU 23 H LEU 23 5.048 -8.771 -8.771 147 HA LEU 23 HA LEU 23 7.172 -8.954 -8.954 148 1HB LEU 23 2HB LEU 23 6.603 -9.947 -9.947 149 2HB LEU 23 1HB LEU 23 7.642 -11.035 -11.035 150 HG LEU 23 HG LEU 23 9.042 -9.417 -9.417 151 1HD1 LEU 23 1HD1 LEU 23 8.906 -9.687 -9.687 152 2HD1 LEU 23 3HD1 LEU 23 9.472 -8.067 -8.067 153 3HD1 LEU 23 2HD1 LEU 23 10.329 -9.480 -9.480 154 1HD2 LEU 23 2HD2 LEU 23 6.889 -7.627 -7.627 155 2HD2 LEU 23 1HD2 LEU 23 8.147 -7.390 -7.390 156 3HD2 LEU 23 3HD2 LEU 23 8.456 -6.970 -6.970 157 H GLY 24 H GLY 24 7.655 -10.415 -10.415 158 1HA GLY 24 2HA GLY 24 7.688 -12.694 -12.694 159 2HA GLY 24 1HA GLY 24 6.177 -13.005 -13.005 160 H SER 25 H SER 25 4.238 -11.810 -11.810 161 HA SER 25 HA SER 25 4.269 -10.443 -10.443 162 1HB SER 25 2HB SER 25 4.437 -13.257 -13.257 163 2HB SER 25 1HB SER 25 2.770 -12.847 -12.847 164 HG SER 25 HG SER 25 4.865 -11.328 -11.328 165 H CYS 26 H CYS 26 1.927 -10.229 -10.229 166 HA CYS 26 HA CYS 26 0.235 -9.466 -9.466 167 1HB CYS 26 2HB CYS 26 -0.185 -9.712 -9.712 168 2HB CYS 26 1HB CYS 26 -1.518 -9.293 -9.293 169 H ASN 27 H ASN 27 -2.281 -10.345 -10.345 170 HA ASN 27 HA ASN 27 -2.182 -13.314 -13.314 171 1HB ASN 27 2HB ASN 27 -3.415 -11.747 -11.747 172 2HB ASN 27 1HB ASN 27 -3.484 -13.498 -13.498 173 1HD2 ASN 27 2HD2 ASN 27 0.124 -13.826 -13.826 174 2HD2 ASN 27 1HD2 ASN 27 -1.025 -14.372 -14.372 175 H ALA 28 H ALA 28 -4.735 -13.964 -13.964 176 HA ALA 28 HA ALA 28 -6.180 -12.702 -12.702 177 1HB ALA 28 1HB ALA 28 -6.238 -15.233 -15.233 178 2HB ALA 28 3HB ALA 28 -7.849 -14.520 -14.520 179 3HB ALA 28 2HB ALA 28 -7.068 -14.765 -14.765 180 H GLY 29 H GLY 29 -8.055 -11.450 -11.450 181 1HA GLY 29 2HA GLY 29 -9.900 -10.510 -10.510 182 2HA GLY 29 1HA GLY 29 -9.031 -10.889 -10.889 183 H TRP 30 H TRP 30 -6.598 -9.752 -9.752 184 HA TRP 30 HA TRP 30 -7.044 -6.961 -6.961 185 1HB TRP 30 2HB TRP 30 -4.572 -8.603 -8.603 186 2HB TRP 30 1HB TRP 30 -4.492 -6.846 -6.846 187 HD1 TRP 30 HD1 TRP 30 -5.814 -9.853 -9.853 188 HE1 TRP 30 HE1 TRP 30 -5.543 -9.301 -9.301 189 HE3 TRP 30 HE3 TRP 30 -3.999 -5.091 -5.091 190 HZ2 TRP 30 HZ2 TRP 30 -4.671 -7.128 -7.128 191 HZ3 TRP 30 HZ3 TRP 30 -3.457 -3.805 -3.805 192 HH2 TRP 30 HH2 TRP 30 -3.790 -4.815 -4.815 193 H GLU 31 H GLU 31 -6.407 -5.190 -5.190 194 HA GLU 31 HA GLU 31 -6.603 -5.938 -5.938 195 1HB GLU 31 2HB GLU 31 -7.486 -3.468 -3.468 196 2HB GLU 31 1HB GLU 31 -7.375 -3.512 -3.512 197 1HG GLU 31 2HG GLU 31 -8.786 -5.832 -5.832 198 2HG GLU 31 1HG GLU 31 -9.572 -4.310 -4.310 199 H LYS 32 H LYS 32 -4.477 -6.030 -6.030 200 HA LYS 32 HA LYS 32 -2.236 -4.727 -4.727 201 1HB LYS 32 2HB LYS 32 -2.527 -6.335 -6.335 202 2HB LYS 32 1HB LYS 32 -2.680 -4.846 -4.846 203 1HG LYS 32 2HG LYS 32 -0.501 -4.143 -4.143 204 2HG LYS 32 1HG LYS 32 -0.396 -5.203 -5.203 205 1HD LYS 32 2HD LYS 32 0.743 -6.611 -6.611 206 2HD LYS 32 1HD LYS 32 -0.833 -6.989 -6.989 207 1HE LYS 32 2HE LYS 32 0.058 -4.556 -4.556 208 2HE LYS 32 1HE LYS 32 1.396 -5.701 -5.701 209 1HZ LYS 32 2HZ LYS 32 -0.244 -7.345 -7.345 210 2HZ LYS 32 1HZ LYS 32 -1.361 -6.073 -6.073 211 3HZ LYS 32 3HZ LYS 32 0.080 -6.040 -6.040 212 H CYS 33 H CYS 33 -1.732 -2.614 -2.614 213 HA CYS 33 HA CYS 33 -3.294 -0.584 -0.584 214 1HB CYS 33 2HB CYS 33 -2.682 -0.792 -0.792 215 2HB CYS 33 1HB CYS 33 -1.598 0.464 0.464 216 H ALA 34 H ALA 34 -0.156 -1.955 -1.955 217 HA ALA 34 HA ALA 34 0.885 0.069 0.069 218 1HB ALA 34 3HB ALA 34 1.600 0.498 0.498 219 2HB ALA 34 2HB ALA 34 2.604 -0.938 -0.938 220 3HB ALA 34 1HB ALA 34 2.864 0.465 0.465 221 H SER 35 H SER 35 1.801 -0.966 -0.966 222 HA SER 35 HA SER 35 1.851 -3.706 -3.706 223 1HB SER 35 2HB SER 35 4.031 -3.046 -3.046 224 2HB SER 35 1HB SER 35 2.404 -2.604 -2.604 225 HG SER 35 HG SER 35 3.775 -0.926 -0.926 226 H TYR 36 H TYR 36 4.060 -1.790 -1.790 227 HA TYR 36 HA TYR 36 5.262 -4.254 -4.254 228 1HB TYR 36 2HB TYR 36 6.584 -3.308 -3.308 229 2HB TYR 36 1HB TYR 36 7.204 -2.159 -2.159 230 HD1 TYR 36 HD1 TYR 36 6.251 -5.756 -5.756 231 HD2 TYR 36 HD2 TYR 36 9.405 -2.841 -2.841 232 HE1 TYR 36 HE1 TYR 36 7.819 -7.477 -7.477 233 HE2 TYR 36 HE2 TYR 36 10.974 -4.563 -4.563 234 HH TYR 36 HH TYR 36 10.338 -7.072 -7.072 235 H TYR 37 H TYR 37 7.521 -2.402 -2.402 236 HA TYR 37 HA TYR 37 6.296 -0.326 -0.326 237 1HB TYR 37 2HB TYR 37 5.199 -2.138 -2.138 238 2HB TYR 37 1HB TYR 37 6.729 -2.997 -2.997 239 HD1 TYR 37 HD1 TYR 37 6.296 0.670 0.670 240 HD2 TYR 37 HD2 TYR 37 6.835 -3.055 -3.055 241 HE1 TYR 37 HE1 TYR 37 6.740 1.904 1.904 242 HE2 TYR 37 HE2 TYR 37 7.279 -1.822 -1.822 243 HH TYR 37 HH TYR 37 8.229 0.769 0.769 244 H THR 38 H THR 38 8.652 -2.769 -2.769 245 HA THR 38 HA THR 38 10.783 -0.697 -0.697 246 HB THR 38 HB THR 38 10.088 -0.964 -0.964 247 HG1 THR 38 HG1 THR 38 12.229 -1.495 -1.495 248 1HG2 THR 38 2HG2 THR 38 10.130 -3.732 -3.732 249 2HG2 THR 38 1HG2 THR 38 11.255 -3.476 -3.476 250 3HG2 THR 38 3HG2 THR 38 9.564 -3.002 -3.002 251 H ILE 39 H ILE 39 12.395 -3.183 -3.183 252 HA ILE 39 HA ILE 39 12.653 -4.631 -4.631 253 HB ILE 39 HB ILE 39 14.808 -3.660 -3.660 254 1HG1 ILE 39 2HG1 ILE 39 14.158 -2.046 -2.046 255 2HG1 ILE 39 1HG1 ILE 39 15.707 -2.738 -2.738 256 1HG2 ILE 39 1HG2 ILE 39 14.894 -5.779 -5.779 257 2HG2 ILE 39 3HG2 ILE 39 16.338 -4.902 -4.902 258 3HG2 ILE 39 2HG2 ILE 39 15.459 -5.897 -5.897 259 1HD1 ILE 39 1HD1 ILE 39 14.085 -4.491 -4.491 260 2HD1 ILE 39 3HD1 ILE 39 13.011 -3.092 -3.092 261 3HD1 ILE 39 2HD1 ILE 39 14.591 -2.987 -2.987 262 H ILE 40 H ILE 40 11.706 -4.894 -4.894 263 HA ILE 40 HA ILE 40 12.256 -7.815 -7.815 264 HB ILE 40 HB ILE 40 12.827 -5.865 -5.865 265 1HG1 ILE 40 2HG1 ILE 40 14.645 -6.222 -6.222 266 2HG1 ILE 40 1HG1 ILE 40 15.049 -6.978 -6.978 267 1HG2 ILE 40 1HG2 ILE 40 12.130 -8.754 -8.754 268 2HG2 ILE 40 3HG2 ILE 40 13.501 -8.260 -8.260 269 3HG2 ILE 40 2HG2 ILE 40 11.919 -7.524 -7.524 270 1HD1 ILE 40 2HD1 ILE 40 13.682 -8.985 -8.985 271 2HD1 ILE 40 1HD1 ILE 40 14.600 -8.216 -8.216 272 3HD1 ILE 40 3HD1 ILE 40 15.437 -8.855 -8.855 273 H ALA 41 H ALA 41 9.976 -5.586 -5.586 274 HA ALA 41 HA ALA 41 7.965 -7.296 -7.296 275 1HB ALA 41 2HB ALA 41 9.000 -4.936 -4.936 276 2HB ALA 41 1HB ALA 41 7.278 -4.759 -4.759 277 3HB ALA 41 3HB ALA 41 7.856 -6.139 -6.139 278 H ASP 42 H ASP 42 5.742 -5.887 -5.887 279 HA ASP 42 HA ASP 42 5.752 -4.519 -4.519 280 1HB ASP 42 2HB ASP 42 3.583 -6.422 -6.422 281 2HB ASP 42 1HB ASP 42 3.792 -5.721 -5.721 282 H CYS 43 H CYS 43 2.804 -4.263 -4.263 283 HA CYS 43 HA CYS 43 2.204 -2.854 -2.854 284 1HB CYS 43 2HB CYS 43 3.216 -1.380 -1.380 285 2HB CYS 43 1HB CYS 43 1.786 -0.701 -0.701 286 H CYS 44 H CYS 44 0.299 -4.091 -4.091 287 HA CYS 44 HA CYS 44 -1.507 -3.804 -3.804 288 1HB CYS 44 2HB CYS 44 -1.177 -5.790 -5.790 289 2HB CYS 44 1HB CYS 44 -2.831 -5.490 -5.490 290 H ARG 45 H ARG 45 -3.954 -3.758 -3.758 291 HA ARG 45 HA ARG 45 -4.205 -1.857 -1.857 292 1HB ARG 45 2HB ARG 45 -4.133 -0.472 -0.472 293 2HB ARG 45 1HB ARG 45 -5.387 -1.461 -1.461 294 1HG ARG 45 2HG ARG 45 -6.266 -0.585 -0.585 295 2HG ARG 45 1HG ARG 45 -5.756 0.806 0.806 296 1HD ARG 45 2HD ARG 45 -7.560 -1.327 -1.327 297 2HD ARG 45 1HD ARG 45 -8.206 0.052 0.052 298 HE ARG 45 HE ARG 45 -6.370 0.831 0.831 299 1HH1 ARG 45 1HH2 ARG 45 -8.994 2.113 2.113 300 2HH1 ARG 45 2HH2 ARG 45 -9.985 2.019 2.019 301 1HH2 ARG 45 2HH1 ARG 45 -7.901 -0.223 -0.223 302 2HH2 ARG 45 1HH1 ARG 45 -9.366 0.696 0.696 303 H LYS 46 H LYS 46 -5.247 -3.445 -3.445 304 HA LYS 46 HA LYS 46 -7.117 -5.349 -5.349 305 1HB LYS 46 2HB LYS 46 -6.215 -4.452 -4.452 306 2HB LYS 46 1HB LYS 46 -7.835 -3.757 -3.757 307 1HG LYS 46 2HG LYS 46 -8.262 -6.333 -6.333 308 2HG LYS 46 1HG LYS 46 -7.011 -6.549 -6.549 309 1HD LYS 46 2HD LYS 46 -9.454 -4.866 -4.866 310 2HD LYS 46 1HD LYS 46 -9.478 -6.614 -6.614 311 1HE LYS 46 2HE LYS 46 -8.781 -5.955 -5.955 312 2HE LYS 46 1HE LYS 46 -7.213 -6.106 -6.106 313 1HZ LYS 46 3HZ LYS 46 -8.236 -3.563 -3.563 314 2HZ LYS 46 2HZ LYS 46 -8.375 -3.822 -3.822 315 3HZ LYS 46 1HZ LYS 46 -6.863 -3.966 -3.966 316 H LYS 47 H LYS 47 -9.454 -5.360 -5.360 317 HA LYS 47 HA LYS 47 -10.560 -3.177 -3.177 318 1HB LYS 47 2HB LYS 47 -12.004 -5.388 -5.388 319 2HB LYS 47 1HB LYS 47 -12.702 -4.367 -4.367 320 1HG LYS 47 2HG LYS 47 -11.545 -5.416 -5.416 321 2HG LYS 47 1HG LYS 47 -10.175 -5.811 -5.811 322 1HD LYS 47 2HD LYS 47 -11.072 -7.799 -7.799 323 2HD LYS 47 1HD LYS 47 -12.691 -7.118 -7.118 324 1HE LYS 47 2HE LYS 47 -12.900 -8.606 -8.606 325 2HE LYS 47 1HE LYS 47 -12.696 -7.034 -7.034 326 1HZ LYS 47 1HZ LYS 47 -10.412 -8.826 -8.826 327 2HZ LYS 47 3HZ LYS 47 -11.277 -8.902 -8.902 328 3HZ LYS 47 2HZ LYS 47 -10.452 -7.478 -7.478 329 H LYS 48 H LYS 48 -10.420 -1.232 -1.232 330 HA LYS 48 HA LYS 48 -12.476 -0.854 -0.854 331 1HB LYS 48 2HB LYS 48 -10.661 0.234 0.234 332 2HB LYS 48 1HB LYS 48 -10.855 -1.519 -1.519 333 1HG LYS 48 2HG LYS 48 -8.948 -1.866 -1.866 334 2HG LYS 48 1HG LYS 48 -8.895 -0.172 -0.172 335 1HD LYS 48 2HD LYS 48 -8.761 -0.163 -0.163 336 2HD LYS 48 1HD LYS 48 -7.658 -1.432 -1.432 337 1HE LYS 48 2HE LYS 48 -6.415 0.076 0.076 338 2HE LYS 48 1HE LYS 48 -7.666 1.316 1.316 339 1HZ LYS 48 2HZ LYS 48 -6.138 0.316 0.316 340 2HZ LYS 48 1HZ LYS 48 -5.713 1.706 1.706 341 3HZ LYS 48 3HZ LYS 48 -7.189 1.650 1.650 342 1H NH2 49 1HT LYS 48 -13.080 0.576 0.576 343 2H NH2 49 2HT LYS 48 -12.360 2.109 2.109 Start of MODEL 4 1 1H ALA 1 3H ALA 1 4.254 -3.694 -3.694 2 2H ALA 1 2H ALA 1 5.184 -4.536 -4.536 3 3H ALA 1 1H ALA 1 5.918 -3.909 -3.909 4 HA ALA 1 HA ALA 1 5.843 -1.742 -1.742 5 1HB ALA 1 2HB ALA 1 6.111 -3.460 -3.460 6 2HB ALA 1 1HB ALA 1 6.674 -1.797 -1.797 7 3HB ALA 1 3HB ALA 1 7.409 -3.071 -3.071 8 H ALA 2 H ALA 2 4.539 -0.091 -0.091 9 HA ALA 2 HA ALA 2 1.949 -0.895 -0.895 10 1HB ALA 2 3HB ALA 2 2.820 1.648 1.648 11 2HB ALA 2 2HB ALA 2 1.235 1.422 1.422 12 3HB ALA 2 1HB ALA 2 1.724 0.417 0.417 13 H CYS 3 H CYS 3 1.087 1.033 1.033 14 HA CYS 3 HA CYS 3 2.996 2.553 2.553 15 1HB CYS 3 2HB CYS 3 3.784 0.445 0.445 16 2HB CYS 3 1HB CYS 3 2.137 -0.109 -0.109 17 H LYS 4 H LYS 4 1.921 3.944 3.944 18 HA LYS 4 HA LYS 4 -1.015 3.958 3.958 19 1HB LYS 4 2HB LYS 4 -0.870 6.151 6.151 20 2HB LYS 4 1HB LYS 4 0.275 6.065 6.065 21 1HG LYS 4 2HG LYS 4 1.674 5.053 5.053 22 2HG LYS 4 1HG LYS 4 0.799 6.456 6.456 23 1HD LYS 4 2HD LYS 4 2.473 7.695 7.695 24 2HD LYS 4 1HD LYS 4 1.745 7.337 7.337 25 1HE LYS 4 2HE LYS 4 3.399 5.892 5.892 26 2HE LYS 4 1HE LYS 4 3.462 5.183 5.183 27 1HZ LYS 4 3HZ LYS 4 4.428 7.919 7.919 28 2HZ LYS 4 2HZ LYS 4 5.395 6.685 6.685 29 3HZ LYS 4 1HZ LYS 4 4.996 6.670 6.670 30 H CYS 5 H CYS 5 -1.969 4.896 4.896 31 HA CYS 5 HA CYS 5 -1.242 2.758 2.758 32 1HB CYS 5 2HB CYS 5 -3.822 4.022 4.022 33 2HB CYS 5 1HB CYS 5 -3.641 3.562 3.562 34 H ASP 6 H ASP 6 -0.880 3.354 3.354 35 HA ASP 6 HA ASP 6 0.199 5.939 5.939 36 1HB ASP 6 2HB ASP 6 0.473 3.693 3.693 37 2HB ASP 6 1HB ASP 6 -0.945 4.249 4.249 38 H ASP 7 H ASP 7 -3.068 4.752 4.752 39 HA ASP 7 HA ASP 7 -4.233 6.632 6.632 40 1HB ASP 7 2HB ASP 7 -5.349 5.285 5.285 41 2HB ASP 7 1HB ASP 7 -6.327 6.254 6.254 42 H GLU 8 H GLU 8 -3.292 6.922 6.922 43 HA GLU 8 HA GLU 8 -4.459 9.630 9.630 44 1HB GLU 8 2HB GLU 8 -2.819 8.056 8.056 45 2HB GLU 8 1HB GLU 8 -3.647 9.581 9.581 46 1HG GLU 8 2HG GLU 8 -5.555 7.833 7.833 47 2HG GLU 8 1HG GLU 8 -4.721 6.918 6.918 48 H GLY 9 H GLY 9 -1.249 8.087 8.087 49 1HA GLY 9 2HA GLY 9 0.847 8.986 8.986 50 2HA GLY 9 1HA GLY 9 -0.019 10.313 10.313 51 HA PRO 10 HA PRO 10 1.974 12.204 12.204 52 1HB PRO 10 2HB PRO 10 2.845 14.403 14.403 53 2HB PRO 10 1HB PRO 10 3.745 12.882 12.882 54 1HG PRO 10 2HG PRO 10 2.185 14.036 14.036 55 2HG PRO 10 1HG PRO 10 3.561 12.925 12.925 56 1HD PRO 10 2HD PRO 10 0.833 12.230 12.230 57 2HD PRO 10 1HD PRO 10 2.185 11.100 11.100 58 H ASP 11 H ASP 11 -0.531 12.362 12.362 59 HA ASP 11 HA ASP 11 -1.923 14.726 14.726 60 1HB ASP 11 2HB ASP 11 -2.407 12.685 12.685 61 2HB ASP 11 1HB ASP 11 -3.422 14.123 14.123 62 H ILE 12 H ILE 12 -1.127 16.712 16.712 63 HA ILE 12 HA ILE 12 -0.352 18.464 18.464 64 HB ILE 12 HB ILE 12 -1.855 16.804 16.804 65 1HG1 ILE 12 2HG1 ILE 12 -3.107 18.003 18.003 66 2HG1 ILE 12 1HG1 ILE 12 -3.484 18.624 18.624 67 1HG2 ILE 12 3HG2 ILE 12 0.014 18.985 18.985 68 2HG2 ILE 12 2HG2 ILE 12 -1.606 19.325 19.325 69 3HG2 ILE 12 1HG2 ILE 12 -0.750 17.880 17.880 70 1HD1 ILE 12 3HD1 ILE 12 -1.356 20.191 20.191 71 2HD1 ILE 12 2HD1 ILE 12 -2.052 19.929 19.929 72 3HD1 ILE 12 1HD1 ILE 12 -3.030 20.645 20.645 73 H ARG 13 H ARG 13 -0.068 16.262 16.262 74 HA ARG 13 HA ARG 13 2.843 16.741 16.741 75 1HB ARG 13 2HB ARG 13 0.846 16.299 16.299 76 2HB ARG 13 1HB ARG 13 1.943 14.920 14.920 77 1HG ARG 13 2HG ARG 13 3.868 16.460 16.460 78 2HG ARG 13 1HG ARG 13 2.769 17.838 17.838 79 1HD ARG 13 2HD ARG 13 2.776 15.696 15.696 80 2HD ARG 13 1HD ARG 13 3.389 17.339 17.339 81 HE ARG 13 HE ARG 13 0.508 16.718 16.718 82 1HH1 ARG 13 1HH2 ARG 13 2.245 19.440 19.440 83 2HH1 ARG 13 2HH2 ARG 13 1.569 20.182 20.182 84 1HH2 ARG 13 2HH1 ARG 13 -0.024 17.296 17.296 85 2HH2 ARG 13 1HH1 ARG 13 0.284 18.969 18.969 86 H THR 14 H THR 14 0.967 13.760 13.760 87 HA THR 14 HA THR 14 2.690 12.343 12.343 88 HB THR 14 HB THR 14 3.916 11.702 11.702 89 HG1 THR 14 HG1 THR 14 3.427 9.653 9.653 90 1HG2 THR 14 3HG2 THR 14 1.468 12.505 12.505 91 2HG2 THR 14 2HG2 THR 14 2.299 11.137 11.137 92 3HG2 THR 14 1HG2 THR 14 3.155 12.658 12.658 93 H ALA 15 H ALA 15 0.680 10.746 10.746 94 HA ALA 15 HA ALA 15 -1.772 10.700 10.700 95 1HB ALA 15 2HB ALA 15 0.252 8.591 8.591 96 2HB ALA 15 1HB ALA 15 -1.467 8.203 8.203 97 3HB ALA 15 3HB ALA 15 -0.837 9.485 9.485 98 HA PRO 16 HA PRO 16 -2.930 8.560 8.560 99 1HB PRO 16 2HB PRO 16 -5.258 7.414 7.414 100 2HB PRO 16 1HB PRO 16 -5.079 9.151 9.151 101 1HG PRO 16 2HG PRO 16 -5.272 7.687 7.687 102 2HG PRO 16 1HG PRO 16 -5.675 9.369 9.369 103 1HD PRO 16 2HD PRO 16 -3.320 8.426 8.426 104 2HD PRO 16 1HD PRO 16 -3.634 10.085 10.085 105 H LEU 17 H LEU 17 -1.325 6.974 6.974 106 HA LEU 17 HA LEU 17 -0.759 4.744 4.744 107 1HB LEU 17 2HB LEU 17 -1.213 4.957 4.957 108 2HB LEU 17 1HB LEU 17 -0.831 3.385 3.385 109 HG LEU 17 HG LEU 17 1.207 4.611 4.611 110 1HD1 LEU 17 1HD1 LEU 17 1.018 3.047 3.047 111 2HD1 LEU 17 3HD1 LEU 17 1.247 4.537 4.537 112 3HD1 LEU 17 2HD1 LEU 17 2.483 4.003 4.003 113 1HD2 LEU 17 3HD2 LEU 17 -0.029 6.844 6.844 114 2HD2 LEU 17 2HD2 LEU 17 1.723 6.731 6.731 115 3HD2 LEU 17 1HD2 LEU 17 0.969 6.490 6.490 116 H THR 18 H THR 18 -2.973 4.751 4.751 117 HA THR 18 HA THR 18 -5.081 3.179 3.179 118 HB THR 18 HB THR 18 -6.030 3.287 3.287 119 HG1 THR 18 HG1 THR 18 -4.968 4.510 4.510 120 1HG2 THR 18 3HG2 THR 18 -5.707 5.462 5.462 121 2HG2 THR 18 2HG2 THR 18 -6.410 5.889 5.889 122 3HG2 THR 18 1HG2 THR 18 -7.173 4.655 4.655 123 H GLY 19 H GLY 19 -2.190 2.247 2.247 124 1HA GLY 19 2HA GLY 19 -3.214 -0.336 -0.336 125 2HA GLY 19 1HA GLY 19 -1.774 0.428 0.428 126 H THR 20 H THR 20 -1.606 -2.143 -2.143 127 HA THR 20 HA THR 20 0.117 -1.640 -1.640 128 HB THR 20 HB THR 20 -1.480 -4.175 -4.175 129 HG1 THR 20 HG1 THR 20 -2.433 -1.900 -1.900 130 1HG2 THR 20 1HG2 THR 20 0.416 -3.647 -3.647 131 2HG2 THR 20 3HG2 THR 20 -0.733 -2.542 -2.542 132 3HG2 THR 20 2HG2 THR 20 -1.098 -4.266 -4.266 133 H VAL 21 H VAL 21 1.924 -3.078 -3.078 134 HA VAL 21 HA VAL 21 2.556 -4.422 -4.422 135 HB VAL 21 HB VAL 21 4.291 -3.488 -3.488 136 1HG1 VAL 21 3HG1 VAL 21 5.023 -5.061 -5.061 137 2HG1 VAL 21 2HG1 VAL 21 6.195 -4.266 -4.266 138 3HG1 VAL 21 1HG1 VAL 21 5.206 -5.589 -5.589 139 1HG2 VAL 21 3HG2 VAL 21 3.468 -2.429 -2.429 140 2HG2 VAL 21 2HG2 VAL 21 4.221 -1.596 -1.596 141 3HG2 VAL 21 1HG2 VAL 21 5.221 -2.467 -2.467 142 H ASP 22 H ASP 22 3.215 -6.610 -6.610 143 HA ASP 22 HA ASP 22 3.012 -8.096 -8.096 144 1HB ASP 22 2HB ASP 22 1.018 -8.129 -8.129 145 2HB ASP 22 1HB ASP 22 1.945 -9.594 -9.594 146 H LEU 23 H LEU 23 4.854 -9.254 -9.254 147 HA LEU 23 HA LEU 23 6.977 -9.462 -9.462 148 1HB LEU 23 2HB LEU 23 6.030 -11.063 -11.063 149 2HB LEU 23 1HB LEU 23 7.139 -11.902 -11.902 150 HG LEU 23 HG LEU 23 8.304 -10.660 -10.660 151 1HD1 LEU 23 3HD1 LEU 23 8.999 -10.910 -10.910 152 2HD1 LEU 23 2HD1 LEU 23 9.133 -9.167 -9.167 153 3HD1 LEU 23 1HD1 LEU 23 10.064 -10.263 -10.263 154 1HD2 LEU 23 3HD2 LEU 23 6.471 -8.722 -8.722 155 2HD2 LEU 23 2HD2 LEU 23 8.056 -8.394 -8.394 156 3HD2 LEU 23 1HD2 LEU 23 7.769 -8.088 -8.088 157 H GLY 24 H GLY 24 6.432 -9.858 -9.858 158 1HA GLY 24 2HA GLY 24 6.593 -12.004 -12.004 159 2HA GLY 24 1HA GLY 24 5.120 -12.483 -12.483 160 H SER 25 H SER 25 3.266 -10.862 -10.862 161 HA SER 25 HA SER 25 3.183 -8.877 -8.877 162 1HB SER 25 2HB SER 25 3.291 -11.481 -11.481 163 2HB SER 25 1HB SER 25 1.610 -10.979 -10.979 164 HG SER 25 HG SER 25 3.884 -9.489 -9.489 165 H CYS 26 H CYS 26 0.551 -9.238 -9.238 166 HA CYS 26 HA CYS 26 -0.962 -8.467 -8.467 167 1HB CYS 26 2HB CYS 26 -2.200 -9.382 -9.382 168 2HB CYS 26 1HB CYS 26 -2.774 -8.142 -8.142 169 H ASN 27 H ASN 27 -2.172 -9.726 -9.726 170 HA ASN 27 HA ASN 27 -2.236 -12.647 -12.647 171 1HB ASN 27 2HB ASN 27 -2.414 -10.984 -10.984 172 2HB ASN 27 1HB ASN 27 -3.061 -12.625 -12.625 173 1HD2 ASN 27 2HD2 ASN 27 0.634 -12.609 -12.609 174 2HD2 ASN 27 1HD2 ASN 27 -0.678 -11.703 -11.703 175 H ALA 28 H ALA 28 -4.372 -13.593 -13.593 176 HA ALA 28 HA ALA 28 -6.573 -13.068 -13.068 177 1HB ALA 28 2HB ALA 28 -6.339 -15.003 -15.003 178 2HB ALA 28 1HB ALA 28 -6.758 -13.902 -13.902 179 3HB ALA 28 3HB ALA 28 -7.927 -14.238 -14.238 180 H GLY 29 H GLY 29 -7.977 -11.379 -11.379 181 1HA GLY 29 2HA GLY 29 -9.337 -9.584 -9.584 182 2HA GLY 29 1HA GLY 29 -8.648 -9.783 -9.783 183 H TRP 30 H TRP 30 -6.362 -9.644 -9.644 184 HA TRP 30 HA TRP 30 -5.890 -6.743 -6.743 185 1HB TRP 30 2HB TRP 30 -3.865 -8.996 -8.996 186 2HB TRP 30 1HB TRP 30 -3.419 -7.291 -7.291 187 HD1 TRP 30 HD1 TRP 30 -4.777 -9.942 -9.942 188 HE1 TRP 30 HE1 TRP 30 -4.780 -9.014 -9.014 189 HE3 TRP 30 HE3 TRP 30 -3.598 -5.060 -5.060 190 HZ2 TRP 30 HZ2 TRP 30 -4.341 -6.530 -6.530 191 HZ3 TRP 30 HZ3 TRP 30 -3.398 -3.438 -3.438 192 HH2 TRP 30 HH2 TRP 30 -3.767 -4.165 -4.165 193 H GLU 31 H GLU 31 -5.733 -5.580 -5.580 194 HA GLU 31 HA GLU 31 -5.224 -7.084 -7.084 195 1HB GLU 31 2HB GLU 31 -6.790 -4.540 -4.540 196 2HB GLU 31 1HB GLU 31 -6.418 -5.152 -5.152 197 1HG GLU 31 2HG GLU 31 -7.520 -7.331 -7.331 198 2HG GLU 31 1HG GLU 31 -8.078 -6.503 -6.503 199 H LYS 32 H LYS 32 -3.333 -6.601 -6.601 200 HA LYS 32 HA LYS 32 -1.286 -5.031 -5.031 201 1HB LYS 32 2HB LYS 32 -1.533 -6.502 -6.502 202 2HB LYS 32 1HB LYS 32 -1.723 -4.912 -4.912 203 1HG LYS 32 2HG LYS 32 0.432 -4.260 -4.260 204 2HG LYS 32 1HG LYS 32 0.509 -5.280 -5.280 205 1HD LYS 32 2HD LYS 32 1.948 -6.333 -6.333 206 2HD LYS 32 1HD LYS 32 0.458 -7.278 -7.278 207 1HE LYS 32 2HE LYS 32 0.486 -6.931 -6.931 208 2HE LYS 32 1HE LYS 32 -0.020 -5.284 -5.284 209 1HZ LYS 32 2HZ LYS 32 2.819 -5.788 -5.788 210 2HZ LYS 32 1HZ LYS 32 2.211 -5.899 -5.899 211 3HZ LYS 32 3HZ LYS 32 2.004 -4.469 -4.469 212 H CYS 33 H CYS 33 -0.830 -2.863 -2.863 213 HA CYS 33 HA CYS 33 -2.750 -0.994 -0.994 214 1HB CYS 33 2HB CYS 33 -2.566 -1.349 -1.349 215 2HB CYS 33 1HB CYS 33 -1.385 -0.061 -0.061 216 H ALA 34 H ALA 34 0.469 -1.985 -1.985 217 HA ALA 34 HA ALA 34 1.366 0.469 0.469 218 1HB ALA 34 2HB ALA 34 1.974 0.053 0.053 219 2HB ALA 34 1HB ALA 34 3.375 -0.638 -0.638 220 3HB ALA 34 3HB ALA 34 2.924 1.041 1.041 221 H SER 35 H SER 35 3.407 0.081 0.081 222 HA SER 35 HA SER 35 3.433 -2.636 -2.636 223 1HB SER 35 2HB SER 35 4.339 0.017 0.017 224 2HB SER 35 1HB SER 35 5.553 -1.219 -1.219 225 HG SER 35 HG SER 35 4.001 -0.958 -0.958 226 H TYR 36 H TYR 36 4.162 -3.404 -3.404 227 HA TYR 36 HA TYR 36 5.912 -4.526 -4.526 228 1HB TYR 36 2HB TYR 36 6.938 -4.302 -4.302 229 2HB TYR 36 1HB TYR 36 8.051 -3.247 -3.247 230 HD1 TYR 36 HD1 TYR 36 6.358 -6.566 -6.566 231 HD2 TYR 36 HD2 TYR 36 9.939 -4.236 -4.236 232 HE1 TYR 36 HE1 TYR 36 7.537 -8.552 -8.552 233 HE2 TYR 36 HE2 TYR 36 11.118 -6.221 -6.221 234 HH TYR 36 HH TYR 36 9.497 -9.385 -9.385 235 H TYR 37 H TYR 37 5.631 -3.290 -3.290 236 HA TYR 37 HA TYR 37 6.206 -0.642 -0.642 237 1HB TYR 37 2HB TYR 37 5.315 -2.070 -2.070 238 2HB TYR 37 1HB TYR 37 6.782 -3.048 -3.048 239 HD1 TYR 37 HD1 TYR 37 6.166 0.654 0.654 240 HD2 TYR 37 HD2 TYR 37 7.966 -2.695 -2.695 241 HE1 TYR 37 HE1 TYR 37 7.174 2.189 2.189 242 HE2 TYR 37 HE2 TYR 37 8.974 -1.160 -1.160 243 HH TYR 37 HH TYR 37 8.312 1.274 1.274 244 H THR 38 H THR 38 8.618 -2.737 -2.737 245 HA THR 38 HA THR 38 10.716 -1.034 -1.034 246 HB THR 38 HB THR 38 10.569 -0.974 -0.974 247 HG1 THR 38 HG1 THR 38 12.578 -0.663 -0.663 248 1HG2 THR 38 2HG2 THR 38 10.225 -3.768 -3.768 249 2HG2 THR 38 1HG2 THR 38 11.727 -3.532 -3.532 250 3HG2 THR 38 3HG2 THR 38 10.221 -2.846 -2.846 251 H ILE 39 H ILE 39 12.469 -3.467 -3.467 252 HA ILE 39 HA ILE 39 12.149 -5.146 -5.146 253 HB ILE 39 HB ILE 39 14.642 -4.308 -4.308 254 1HG1 ILE 39 2HG1 ILE 39 13.829 -2.749 -2.749 255 2HG1 ILE 39 1HG1 ILE 39 15.313 -3.532 -3.532 256 1HG2 ILE 39 3HG2 ILE 39 14.114 -6.639 -6.639 257 2HG2 ILE 39 2HG2 ILE 39 15.655 -5.796 -5.796 258 3HG2 ILE 39 1HG2 ILE 39 15.199 -6.516 -6.516 259 1HD1 ILE 39 3HD1 ILE 39 13.561 -5.301 -5.301 260 2HD1 ILE 39 2HD1 ILE 39 12.515 -3.882 -3.882 261 3HD1 ILE 39 1HD1 ILE 39 14.027 -3.858 -3.858 262 H ILE 40 H ILE 40 11.651 -5.098 -5.098 263 HA ILE 40 HA ILE 40 11.985 -8.053 -8.053 264 HB ILE 40 HB ILE 40 12.857 -5.942 -5.942 265 1HG1 ILE 40 2HG1 ILE 40 14.422 -6.829 -6.829 266 2HG1 ILE 40 1HG1 ILE 40 14.981 -7.070 -7.070 267 1HG2 ILE 40 1HG2 ILE 40 12.169 -8.845 -8.845 268 2HG2 ILE 40 3HG2 ILE 40 13.333 -8.009 -8.009 269 3HG2 ILE 40 2HG2 ILE 40 11.665 -7.441 -7.441 270 1HD1 ILE 40 1HD1 ILE 40 13.334 -9.298 -9.298 271 2HD1 ILE 40 3HD1 ILE 40 14.542 -9.052 -9.052 272 3HD1 ILE 40 2HD1 ILE 40 15.048 -9.293 -9.293 273 H ALA 41 H ALA 41 9.856 -5.599 -5.599 274 HA ALA 41 HA ALA 41 7.878 -7.115 -7.115 275 1HB ALA 41 2HB ALA 41 9.067 -4.629 -4.629 276 2HB ALA 41 1HB ALA 41 7.348 -4.391 -4.391 277 3HB ALA 41 3HB ALA 41 7.876 -5.628 -5.628 278 H ASP 42 H ASP 42 5.629 -6.020 -6.020 279 HA ASP 42 HA ASP 42 5.483 -4.840 -4.840 280 1HB ASP 42 2HB ASP 42 4.761 -7.449 -7.449 281 2HB ASP 42 1HB ASP 42 3.229 -6.583 -6.583 282 H CYS 43 H CYS 43 3.894 -3.252 -3.252 283 HA CYS 43 HA CYS 43 2.558 -2.440 -2.440 284 1HB CYS 43 2HB CYS 43 3.960 -0.729 -0.729 285 2HB CYS 43 1HB CYS 43 3.047 -0.898 -0.898 286 H CYS 44 H CYS 44 0.714 -3.769 -3.769 287 HA CYS 44 HA CYS 44 -1.035 -3.583 -3.583 288 1HB CYS 44 2HB CYS 44 -1.248 -5.412 -5.412 289 2HB CYS 44 1HB CYS 44 -2.229 -5.499 -5.499 290 H ARG 45 H ARG 45 -3.517 -3.901 -3.901 291 HA ARG 45 HA ARG 45 -3.845 -1.820 -1.820 292 1HB ARG 45 2HB ARG 45 -4.114 -0.807 -0.807 293 2HB ARG 45 1HB ARG 45 -5.485 -1.890 -1.890 294 1HG ARG 45 2HG ARG 45 -5.975 -0.747 -0.747 295 2HG ARG 45 1HG ARG 45 -5.345 0.588 0.588 296 1HD ARG 45 2HD ARG 45 -7.343 -1.182 -1.182 297 2HD ARG 45 1HD ARG 45 -7.944 -0.122 -0.122 298 HE ARG 45 HE ARG 45 -6.310 1.059 1.059 299 1HH1 ARG 45 1HH2 ARG 45 -7.839 2.622 2.622 300 2HH1 ARG 45 2HH2 ARG 45 -9.230 3.133 3.133 301 1HH2 ARG 45 2HH1 ARG 45 -8.726 0.873 0.873 302 2HH2 ARG 45 1HH1 ARG 45 -9.732 2.143 2.143 303 H LYS 46 H LYS 46 -4.877 -2.926 -2.926 304 HA LYS 46 HA LYS 46 -6.237 -5.330 -5.330 305 1HB LYS 46 2HB LYS 46 -5.762 -3.696 -3.696 306 2HB LYS 46 1HB LYS 46 -7.412 -3.158 -3.158 307 1HG LYS 46 2HG LYS 46 -8.017 -5.678 -5.678 308 2HG LYS 46 1HG LYS 46 -6.454 -5.903 -5.903 309 1HD LYS 46 2HD LYS 46 -7.217 -5.087 -5.087 310 2HD LYS 46 1HD LYS 46 -7.979 -3.704 -3.704 311 1HE LYS 46 2HE LYS 46 -9.837 -5.250 -5.250 312 2HE LYS 46 1HE LYS 46 -9.114 -6.499 -6.499 313 1HZ LYS 46 2HZ LYS 46 -9.236 -4.774 -4.774 314 2HZ LYS 46 1HZ LYS 46 -10.297 -3.921 -3.921 315 3HZ LYS 46 3HZ LYS 46 -10.700 -5.483 -5.483 316 H LYS 47 H LYS 47 -7.533 -5.603 -5.603 317 HA LYS 47 HA LYS 47 -9.443 -5.394 -5.394 318 1HB LYS 47 2HB LYS 47 -10.553 -4.404 -4.404 319 2HB LYS 47 1HB LYS 47 -11.536 -4.833 -4.833 320 1HG LYS 47 2HG LYS 47 -9.588 -6.907 -6.907 321 2HG LYS 47 1HG LYS 47 -10.744 -6.583 -6.583 322 1HD LYS 47 2HD LYS 47 -12.001 -8.088 -8.088 323 2HD LYS 47 1HD LYS 47 -12.452 -6.620 -6.620 324 1HE LYS 47 2HE LYS 47 -11.066 -7.104 -7.104 325 2HE LYS 47 1HE LYS 47 -10.012 -8.147 -8.147 326 1HZ LYS 47 3HZ LYS 47 -12.164 -9.556 -9.556 327 2HZ LYS 47 2HZ LYS 47 -12.638 -8.733 -8.733 328 3HZ LYS 47 1HZ LYS 47 -11.223 -9.674 -9.674 329 H LYS 48 H LYS 48 -11.152 -3.696 -3.696 330 HA LYS 48 HA LYS 48 -9.721 -1.118 -1.118 331 1HB LYS 48 2HB LYS 48 -11.317 -0.661 -0.661 332 2HB LYS 48 1HB LYS 48 -10.611 -2.261 -2.261 333 1HG LYS 48 2HG LYS 48 -12.618 -3.211 -3.211 334 2HG LYS 48 1HG LYS 48 -13.339 -1.603 -1.603 335 1HD LYS 48 2HD LYS 48 -14.167 -2.840 -2.840 336 2HD LYS 48 1HD LYS 48 -12.986 -1.686 -1.686 337 1HE LYS 48 2HE LYS 48 -11.687 -3.347 -3.347 338 2HE LYS 48 1HE LYS 48 -11.672 -4.142 -4.142 339 1HZ LYS 48 3HZ LYS 48 -13.872 -5.067 -5.067 340 2HZ LYS 48 2HZ LYS 48 -13.771 -4.383 -4.383 341 3HZ LYS 48 1HZ LYS 48 -12.670 -5.587 -5.587 342 1H NH2 49 1HT LYS 48 -11.799 0.700 0.700 343 2H NH2 49 2HT LYS 48 -12.690 0.844 0.844 Start of MODEL 5 1 1H ALA 1 3H ALA 1 3.816 -3.756 -3.756 2 2H ALA 1 2H ALA 1 4.679 -4.082 -4.082 3 3H ALA 1 1H ALA 1 3.218 -3.217 -3.217 4 HA ALA 1 HA ALA 1 5.044 -1.694 -1.694 5 1HB ALA 1 1HB ALA 1 6.317 -3.443 -3.443 6 2HB ALA 1 3HB ALA 1 6.077 -1.980 -1.980 7 3HB ALA 1 2HB ALA 1 6.956 -1.901 -1.901 8 H ALA 2 H ALA 2 3.157 -0.375 -0.375 9 HA ALA 2 HA ALA 2 1.551 0.143 0.143 10 1HB ALA 2 1HB ALA 2 1.828 1.252 1.252 11 2HB ALA 2 3HB ALA 2 2.275 2.591 2.591 12 3HB ALA 2 2HB ALA 2 0.701 1.813 1.813 13 H CYS 3 H CYS 3 1.787 1.318 1.318 14 HA CYS 3 HA CYS 3 4.233 2.969 2.969 15 1HB CYS 3 2HB CYS 3 4.846 1.884 1.884 16 2HB CYS 3 1HB CYS 3 4.674 0.624 0.624 17 H LYS 4 H LYS 4 1.057 3.014 3.014 18 HA LYS 4 HA LYS 4 -0.521 4.450 4.450 19 1HB LYS 4 2HB LYS 4 1.950 5.761 5.761 20 2HB LYS 4 1HB LYS 4 1.209 5.837 5.837 21 1HG LYS 4 2HG LYS 4 -0.607 7.070 7.070 22 2HG LYS 4 1HG LYS 4 -0.496 6.435 6.435 23 1HD LYS 4 2HD LYS 4 0.505 8.399 8.399 24 2HD LYS 4 1HD LYS 4 1.919 7.751 7.751 25 1HE LYS 4 2HE LYS 4 1.085 8.725 8.725 26 2HE LYS 4 1HE LYS 4 -0.276 9.426 9.426 27 1HZ LYS 4 1HZ LYS 4 1.408 10.543 10.543 28 2HZ LYS 4 3HZ LYS 4 2.605 10.030 10.030 29 3HZ LYS 4 2HZ LYS 4 1.380 11.085 11.085 30 H CYS 5 H CYS 5 -1.572 4.843 4.843 31 HA CYS 5 HA CYS 5 -1.230 2.491 2.491 32 1HB CYS 5 2HB CYS 5 -3.312 4.396 4.396 33 2HB CYS 5 1HB CYS 5 -3.031 4.343 4.343 34 H ASP 6 H ASP 6 -0.481 2.520 2.520 35 HA ASP 6 HA ASP 6 1.590 4.193 4.193 36 1HB ASP 6 2HB ASP 6 0.524 2.086 2.086 37 2HB ASP 6 1HB ASP 6 -0.339 3.305 3.305 38 H ASP 7 H ASP 7 -1.855 4.839 4.839 39 HA ASP 7 HA ASP 7 -1.270 7.673 7.673 40 1HB ASP 7 2HB ASP 7 -1.902 5.955 5.955 41 2HB ASP 7 1HB ASP 7 -3.365 6.883 6.883 42 H GLU 8 H GLU 8 -2.212 7.493 7.493 43 HA GLU 8 HA GLU 8 -4.924 6.680 6.680 44 1HB GLU 8 2HB GLU 8 -2.882 8.239 8.239 45 2HB GLU 8 1HB GLU 8 -4.559 8.578 8.578 46 1HG GLU 8 2HG GLU 8 -4.549 5.829 5.829 47 2HG GLU 8 1HG GLU 8 -2.948 6.170 6.170 48 H GLY 9 H GLY 9 -3.479 9.736 9.736 49 1HA GLY 9 2HA GLY 9 -5.063 10.989 10.989 50 2HA GLY 9 1HA GLY 9 -6.237 10.859 10.859 51 HA PRO 10 HA PRO 10 -4.124 14.848 14.848 52 1HB PRO 10 2HB PRO 10 -6.448 16.183 16.183 53 2HB PRO 10 1HB PRO 10 -5.831 15.951 15.951 54 1HG PRO 10 2HG PRO 10 -8.108 14.621 14.621 55 2HG PRO 10 1HG PRO 10 -7.841 14.918 14.918 56 1HD PRO 10 2HD PRO 10 -7.457 12.457 12.457 57 2HD PRO 10 1HD PRO 10 -6.920 12.844 12.844 58 H ASP 11 H ASP 11 -3.622 13.176 13.176 59 HA ASP 11 HA ASP 11 -4.841 14.386 14.386 60 1HB ASP 11 2HB ASP 11 -4.142 11.450 11.450 61 2HB ASP 11 1HB ASP 11 -5.089 12.261 12.261 62 H ILE 12 H ILE 12 -2.321 14.976 14.976 63 HA ILE 12 HA ILE 12 -0.148 13.626 13.626 64 HB ILE 12 HB ILE 12 0.140 14.910 14.910 65 1HG1 ILE 12 2HG1 ILE 12 1.901 16.522 16.522 66 2HG1 ILE 12 1HG1 ILE 12 1.829 14.864 14.864 67 1HG2 ILE 12 3HG2 ILE 12 -0.413 17.273 17.273 68 2HG2 ILE 12 2HG2 ILE 12 0.231 17.407 17.407 69 3HG2 ILE 12 1HG2 ILE 12 -1.386 16.754 16.754 70 1HD1 ILE 12 3HD1 ILE 12 1.982 14.510 14.510 71 2HD1 ILE 12 2HD1 ILE 12 3.028 15.903 15.903 72 3HD1 ILE 12 1HD1 ILE 12 3.340 14.389 14.389 73 H ARG 13 H ARG 13 -2.458 15.852 15.852 74 HA ARG 13 HA ARG 13 -0.706 17.092 17.092 75 1HB ARG 13 2HB ARG 13 -3.022 17.913 17.913 76 2HB ARG 13 1HB ARG 13 -3.625 17.353 17.353 77 1HG ARG 13 2HG ARG 13 -2.028 18.785 18.785 78 2HG ARG 13 1HG ARG 13 -1.323 19.294 19.294 79 1HD ARG 13 2HD ARG 13 -4.249 19.643 19.643 80 2HD ARG 13 1HD ARG 13 -3.324 20.643 20.643 81 HE ARG 13 HE ARG 13 -2.422 20.656 20.656 82 1HH1 ARG 13 1HH2 ARG 13 -1.369 22.925 22.925 83 2HH1 ARG 13 2HH2 ARG 13 -2.595 24.147 24.147 84 1HH2 ARG 13 2HH1 ARG 13 -5.224 21.886 21.886 85 2HH2 ARG 13 1HH1 ARG 13 -4.777 23.558 23.558 86 H THR 14 H THR 14 -3.433 14.787 14.787 87 HA THR 14 HA THR 14 -2.369 13.556 13.556 88 HB THR 14 HB THR 14 -3.902 15.243 15.243 89 HG1 THR 14 HG1 THR 14 -5.448 12.923 12.923 90 1HG2 THR 14 3HG2 THR 14 -5.409 14.516 14.516 91 2HG2 THR 14 2HG2 THR 14 -6.421 14.357 14.357 92 3HG2 THR 14 1HG2 THR 14 -5.635 15.894 15.894 93 H ALA 15 H ALA 15 -1.986 11.875 11.875 94 HA ALA 15 HA ALA 15 -4.322 10.613 10.613 95 1HB ALA 15 2HB ALA 15 -1.781 10.722 10.722 96 2HB ALA 15 1HB ALA 15 -1.669 9.239 9.239 97 3HB ALA 15 3HB ALA 15 -2.804 9.343 9.343 98 HA PRO 16 HA PRO 16 -5.093 7.800 7.800 99 1HB PRO 16 2HB PRO 16 -6.650 6.049 6.049 100 2HB PRO 16 1HB PRO 16 -7.202 7.655 7.655 101 1HG PRO 16 2HG PRO 16 -6.439 6.682 6.682 102 2HG PRO 16 1HG PRO 16 -7.524 8.003 8.003 103 1HD PRO 16 2HD PRO 16 -4.840 8.253 8.253 104 2HD PRO 16 1HD PRO 16 -5.855 9.547 9.547 105 H LEU 17 H LEU 17 -2.775 7.280 7.280 106 HA LEU 17 HA LEU 17 -1.352 5.503 5.503 107 1HB LEU 17 2HB LEU 17 -2.006 5.316 5.316 108 2HB LEU 17 1HB LEU 17 -1.182 3.931 3.931 109 HG LEU 17 HG LEU 17 0.528 5.516 5.516 110 1HD1 LEU 17 2HD1 LEU 17 -1.124 7.493 7.493 111 2HD1 LEU 17 1HD1 LEU 17 -0.621 7.542 7.542 112 3HD1 LEU 17 3HD1 LEU 17 0.564 7.794 7.794 113 1HD2 LEU 17 3HD2 LEU 17 0.042 5.037 5.037 114 2HD2 LEU 17 2HD2 LEU 17 1.395 4.529 4.529 115 3HD2 LEU 17 1HD2 LEU 17 1.310 6.189 6.189 116 H THR 18 H THR 18 -3.345 4.824 4.824 117 HA THR 18 HA THR 18 -4.712 2.397 2.397 118 HB THR 18 HB THR 18 -5.877 4.040 4.040 119 HG1 THR 18 HG1 THR 18 -6.914 2.446 2.446 120 1HG2 THR 18 1HG2 THR 18 -3.787 4.630 4.630 121 2HG2 THR 18 3HG2 THR 18 -3.986 3.111 3.111 122 3HG2 THR 18 2HG2 THR 18 -5.221 4.364 4.364 123 H GLY 19 H GLY 19 -1.647 2.797 2.797 124 1HA GLY 19 2HA GLY 19 -1.459 0.509 0.509 125 2HA GLY 19 1HA GLY 19 -0.138 1.604 1.604 126 H THR 20 H THR 20 -0.685 -1.470 -1.470 127 HA THR 20 HA THR 20 0.503 -1.654 -1.654 128 HB THR 20 HB THR 20 -1.738 -3.371 -3.371 129 HG1 THR 20 HG1 THR 20 -2.463 -1.473 -1.473 130 1HG2 THR 20 3HG2 THR 20 -0.079 -3.647 -3.647 131 2HG2 THR 20 2HG2 THR 20 -1.566 -4.542 -4.542 132 3HG2 THR 20 1HG2 THR 20 -0.155 -4.789 -4.789 133 H VAL 21 H VAL 21 2.420 -2.705 -2.705 134 HA VAL 21 HA VAL 21 2.982 -4.306 -4.306 135 HB VAL 21 HB VAL 21 4.732 -3.286 -3.286 136 1HG1 VAL 21 3HG1 VAL 21 5.376 -5.093 -5.093 137 2HG1 VAL 21 2HG1 VAL 21 6.608 -4.180 -4.180 138 3HG1 VAL 21 1HG1 VAL 21 5.661 -5.407 -5.407 139 1HG2 VAL 21 2HG2 VAL 21 3.801 -1.878 -1.878 140 2HG2 VAL 21 1HG2 VAL 21 5.468 -1.688 -1.688 141 3HG2 VAL 21 3HG2 VAL 21 5.106 -2.698 -2.698 142 H ASP 22 H ASP 22 2.854 -6.495 -6.495 143 HA ASP 22 HA ASP 22 2.714 -7.820 -7.820 144 1HB ASP 22 2HB ASP 22 1.742 -8.727 -8.727 145 2HB ASP 22 1HB ASP 22 1.647 -9.702 -9.702 146 H LEU 23 H LEU 23 4.702 -8.590 -8.590 147 HA LEU 23 HA LEU 23 6.892 -9.068 -9.068 148 1HB LEU 23 2HB LEU 23 6.063 -9.989 -9.989 149 2HB LEU 23 1HB LEU 23 7.288 -10.976 -10.976 150 HG LEU 23 HG LEU 23 8.369 -9.212 -9.212 151 1HD1 LEU 23 1HD1 LEU 23 9.125 -9.925 -9.925 152 2HD1 LEU 23 3HD1 LEU 23 8.597 -8.306 -8.306 153 3HD1 LEU 23 2HD1 LEU 23 9.870 -8.514 -8.514 154 1HD2 LEU 23 1HD2 LEU 23 6.403 -7.517 -7.517 155 2HD2 LEU 23 3HD2 LEU 23 6.892 -7.430 -7.430 156 3HD2 LEU 23 2HD2 LEU 23 7.961 -6.812 -6.812 157 H GLY 24 H GLY 24 6.998 -10.397 -10.397 158 1HA GLY 24 2HA GLY 24 7.141 -12.824 -12.824 159 2HA GLY 24 1HA GLY 24 5.590 -13.033 -13.033 160 H SER 25 H SER 25 3.828 -11.453 -11.453 161 HA SER 25 HA SER 25 3.923 -10.336 -10.336 162 1HB SER 25 2HB SER 25 2.565 -12.415 -12.415 163 2HB SER 25 1HB SER 25 4.311 -12.248 -12.248 164 HG SER 25 HG SER 25 3.201 -13.496 -13.496 165 H CYS 26 H CYS 26 1.704 -9.940 -9.940 166 HA CYS 26 HA CYS 26 -0.134 -9.150 -9.150 167 1HB CYS 26 2HB CYS 26 -0.484 -9.845 -9.845 168 2HB CYS 26 1HB CYS 26 -1.844 -9.309 -9.309 169 H ASN 27 H ASN 27 -2.331 -10.081 -10.081 170 HA ASN 27 HA ASN 27 -2.203 -13.070 -13.070 171 1HB ASN 27 2HB ASN 27 -3.071 -11.045 -11.045 172 2HB ASN 27 1HB ASN 27 -3.991 -12.549 -12.549 173 1HD2 ASN 27 2HD2 ASN 27 -1.543 -14.079 -14.079 174 2HD2 ASN 27 1HD2 ASN 27 -3.188 -13.753 -13.753 175 H ALA 28 H ALA 28 -4.689 -13.841 -13.841 176 HA ALA 28 HA ALA 28 -6.125 -12.938 -12.938 177 1HB ALA 28 1HB ALA 28 -6.514 -15.183 -15.183 178 2HB ALA 28 3HB ALA 28 -7.761 -14.780 -14.780 179 3HB ALA 28 2HB ALA 28 -6.162 -15.289 -15.289 180 H GLY 29 H GLY 29 -7.265 -11.062 -11.062 181 1HA GLY 29 2HA GLY 29 -9.624 -10.605 -10.605 182 2HA GLY 29 1HA GLY 29 -8.689 -10.650 -10.650 183 H TRP 30 H TRP 30 -6.344 -9.438 -9.438 184 HA TRP 30 HA TRP 30 -7.287 -6.627 -6.627 185 1HB TRP 30 2HB TRP 30 -4.501 -7.824 -7.824 186 2HB TRP 30 1HB TRP 30 -4.838 -6.097 -6.097 187 HD1 TRP 30 HD1 TRP 30 -6.353 -9.158 -9.158 188 HE1 TRP 30 HE1 TRP 30 -6.338 -8.659 -8.659 189 HE3 TRP 30 HE3 TRP 30 -4.136 -4.558 -4.558 190 HZ2 TRP 30 HZ2 TRP 30 -5.497 -6.583 -6.583 191 HZ3 TRP 30 HZ3 TRP 30 -3.740 -3.343 -3.343 192 HH2 TRP 30 HH2 TRP 30 -4.416 -4.349 -4.349 193 H GLU 31 H GLU 31 -6.326 -5.063 -5.063 194 HA GLU 31 HA GLU 31 -6.130 -6.361 -6.361 195 1HB GLU 31 2HB GLU 31 -7.006 -4.061 -4.061 196 2HB GLU 31 1HB GLU 31 -8.162 -5.141 -5.141 197 1HG GLU 31 2HG GLU 31 -7.929 -3.968 -3.968 198 2HG GLU 31 1HG GLU 31 -6.622 -2.977 -2.977 199 H LYS 32 H LYS 32 -4.077 -6.190 -6.190 200 HA LYS 32 HA LYS 32 -1.966 -4.733 -4.733 201 1HB LYS 32 2HB LYS 32 -2.128 -6.380 -6.380 202 2HB LYS 32 1HB LYS 32 -2.175 -4.868 -4.868 203 1HG LYS 32 2HG LYS 32 -0.040 -4.229 -4.229 204 2HG LYS 32 1HG LYS 32 -0.097 -5.237 -5.237 205 1HD LYS 32 2HD LYS 32 0.981 -6.864 -6.864 206 2HD LYS 32 1HD LYS 32 -0.380 -6.972 -6.972 207 1HE LYS 32 2HE LYS 32 0.602 -5.110 -5.110 208 2HE LYS 32 1HE LYS 32 1.996 -5.103 -5.103 209 1HZ LYS 32 2HZ LYS 32 2.253 -7.516 -7.516 210 2HZ LYS 32 1HZ LYS 32 1.110 -7.274 -7.274 211 3HZ LYS 32 3HZ LYS 32 2.578 -6.428 -6.428 212 H CYS 33 H CYS 33 -1.616 -2.586 -2.586 213 HA CYS 33 HA CYS 33 -3.243 -0.695 -0.695 214 1HB CYS 33 2HB CYS 33 -3.197 -0.683 -0.683 215 2HB CYS 33 1HB CYS 33 -1.612 0.065 0.065 216 H ALA 34 H ALA 34 -0.094 -1.938 -1.938 217 HA ALA 34 HA ALA 34 0.918 0.202 0.202 218 1HB ALA 34 2HB ALA 34 2.333 -0.821 -0.821 219 2HB ALA 34 1HB ALA 34 3.076 0.212 0.212 220 3HB ALA 34 3HB ALA 34 1.726 0.815 0.815 221 H SER 35 H SER 35 1.787 -0.753 -0.753 222 HA SER 35 HA SER 35 1.923 -3.469 -3.469 223 1HB SER 35 2HB SER 35 2.377 -1.592 -1.592 224 2HB SER 35 1HB SER 35 4.004 -1.492 -1.492 225 HG SER 35 HG SER 35 3.865 -3.941 -3.941 226 H TYR 36 H TYR 36 4.116 -1.564 -1.564 227 HA TYR 36 HA TYR 36 5.421 -4.037 -4.037 228 1HB TYR 36 2HB TYR 36 6.655 -2.912 -2.912 229 2HB TYR 36 1HB TYR 36 7.289 -1.848 -1.848 230 HD1 TYR 36 HD1 TYR 36 6.474 -5.513 -5.513 231 HD2 TYR 36 HD2 TYR 36 9.439 -2.496 -2.496 232 HE1 TYR 36 HE1 TYR 36 8.093 -7.268 -7.268 233 HE2 TYR 36 HE2 TYR 36 11.057 -4.251 -4.251 234 HH TYR 36 HH TYR 36 10.380 -7.110 -7.110 235 H TYR 37 H TYR 37 7.643 -2.316 -2.316 236 HA TYR 37 HA TYR 37 6.562 -0.223 -0.223 237 1HB TYR 37 2HB TYR 37 5.207 -1.895 -1.895 238 2HB TYR 37 1HB TYR 37 6.587 -2.978 -2.978 239 HD1 TYR 37 HD2 TYR 37 6.380 0.707 0.707 240 HD2 TYR 37 HD1 TYR 37 6.922 -3.187 -3.187 241 HE1 TYR 37 HE2 TYR 37 6.938 1.751 1.751 242 HE2 TYR 37 HE1 TYR 37 7.478 -2.144 -2.144 243 HH TYR 37 HH TYR 37 7.136 -0.064 -0.064 244 H THR 38 H THR 38 8.456 -2.733 -2.733 245 HA THR 38 HA THR 38 10.834 -0.940 -0.940 246 HB THR 38 HB THR 38 10.068 -1.430 -1.430 247 HG1 THR 38 HG1 THR 38 12.124 -1.328 -1.328 248 1HG2 THR 38 1HG2 THR 38 9.556 -3.971 -3.971 249 2HG2 THR 38 3HG2 THR 38 10.886 -4.212 -4.212 250 3HG2 THR 38 2HG2 THR 38 9.380 -3.479 -3.479 251 H ILE 39 H ILE 39 12.954 -2.431 -2.431 252 HA ILE 39 HA ILE 39 12.984 -4.084 -4.084 253 HB ILE 39 HB ILE 39 15.062 -3.439 -3.439 254 1HG1 ILE 39 2HG1 ILE 39 15.366 -2.802 -2.802 255 2HG1 ILE 39 1HG1 ILE 39 14.128 -1.899 -1.899 256 1HG2 ILE 39 1HG2 ILE 39 15.063 -5.447 -5.447 257 2HG2 ILE 39 3HG2 ILE 39 16.525 -4.484 -4.484 258 3HG2 ILE 39 2HG2 ILE 39 15.918 -5.472 -5.472 259 1HD1 ILE 39 2HD1 ILE 39 16.021 -1.598 -1.598 260 2HD1 ILE 39 1HD1 ILE 39 17.096 -1.956 -1.956 261 3HD1 ILE 39 3HD1 ILE 39 16.009 -0.569 -0.569 262 H ILE 40 H ILE 40 12.180 -4.680 -4.680 263 HA ILE 40 HA ILE 40 12.383 -7.602 -7.602 264 HB ILE 40 HB ILE 40 14.255 -6.507 -6.507 265 1HG1 ILE 40 2HG1 ILE 40 14.245 -8.853 -8.853 266 2HG1 ILE 40 1HG1 ILE 40 14.200 -8.668 -8.668 267 1HG2 ILE 40 2HG2 ILE 40 12.191 -5.624 -5.624 268 2HG2 ILE 40 1HG2 ILE 40 12.369 -7.211 -7.211 269 3HG2 ILE 40 3HG2 ILE 40 13.723 -6.082 -6.082 270 1HD1 ILE 40 1HD1 ILE 40 11.730 -9.045 -9.045 271 2HD1 ILE 40 3HD1 ILE 40 12.565 -10.364 -10.364 272 3HD1 ILE 40 2HD1 ILE 40 11.818 -9.073 -9.073 273 H ALA 41 H ALA 41 10.105 -5.855 -5.855 274 HA ALA 41 HA ALA 41 8.191 -7.344 -7.344 275 1HB ALA 41 1HB ALA 41 9.487 -5.388 -5.388 276 2HB ALA 41 3HB ALA 41 7.899 -4.721 -4.721 277 3HB ALA 41 2HB ALA 41 8.029 -6.288 -6.288 278 H ASP 42 H ASP 42 5.975 -6.421 -6.421 279 HA ASP 42 HA ASP 42 5.865 -4.569 -4.569 280 1HB ASP 42 2HB ASP 42 3.809 -6.644 -6.644 281 2HB ASP 42 1HB ASP 42 3.830 -5.699 -5.699 282 H CYS 43 H CYS 43 2.908 -4.418 -4.418 283 HA CYS 43 HA CYS 43 2.412 -3.272 -3.272 284 1HB CYS 43 2HB CYS 43 3.282 -1.540 -1.540 285 2HB CYS 43 1HB CYS 43 1.876 -0.979 -0.979 286 H CYS 44 H CYS 44 0.384 -4.097 -4.097 287 HA CYS 44 HA CYS 44 -1.458 -3.920 -3.920 288 1HB CYS 44 2HB CYS 44 -0.976 -5.931 -5.931 289 2HB CYS 44 1HB CYS 44 -2.678 -5.476 -5.476 290 H ARG 45 H ARG 45 -3.843 -3.633 -3.633 291 HA ARG 45 HA ARG 45 -4.019 -1.786 -1.786 292 1HB ARG 45 2HB ARG 45 -3.769 -0.358 -0.358 293 2HB ARG 45 1HB ARG 45 -5.088 -1.212 -1.212 294 1HG ARG 45 2HG ARG 45 -5.850 -0.265 -0.265 295 2HG ARG 45 1HG ARG 45 -5.346 1.055 1.055 296 1HD ARG 45 2HD ARG 45 -7.248 -1.063 -1.063 297 2HD ARG 45 1HD ARG 45 -7.837 0.323 0.323 298 HE ARG 45 HE ARG 45 -6.178 0.794 0.794 299 1HH1 ARG 45 2HH1 ARG 45 -9.344 0.417 0.417 300 2HH1 ARG 45 1HH1 ARG 45 -9.981 1.806 1.806 301 1HH2 ARG 45 1HH2 ARG 45 -6.895 2.859 2.859 302 2HH2 ARG 45 2HH2 ARG 45 -8.594 3.188 3.188 303 H LYS 46 H LYS 46 -5.433 -2.886 -2.886 304 HA LYS 46 HA LYS 46 -7.243 -4.870 -4.870 305 1HB LYS 46 2HB LYS 46 -6.767 -4.022 -4.022 306 2HB LYS 46 1HB LYS 46 -7.823 -2.649 -2.649 307 1HG LYS 46 2HG LYS 46 -9.739 -4.049 -4.049 308 2HG LYS 46 1HG LYS 46 -8.751 -5.509 -5.509 309 1HD LYS 46 2HD LYS 46 -7.947 -4.555 -4.555 310 2HD LYS 46 1HD LYS 46 -9.590 -3.913 -3.913 311 1HE LYS 46 2HE LYS 46 -9.098 -6.784 -6.784 312 2HE LYS 46 1HE LYS 46 -9.178 -6.318 -6.318 313 1HZ LYS 46 2HZ LYS 46 -11.265 -5.534 -5.534 314 2HZ LYS 46 1HZ LYS 46 -11.333 -7.004 -7.004 315 3HZ LYS 46 3HZ LYS 46 -11.353 -5.536 -5.536 316 H LYS 47 H LYS 47 -9.440 -4.937 -4.937 317 HA LYS 47 HA LYS 47 -10.232 -2.789 -2.789 318 1HB LYS 47 2HB LYS 47 -11.425 -5.427 -5.427 319 2HB LYS 47 1HB LYS 47 -12.384 -4.271 -4.271 320 1HG LYS 47 2HG LYS 47 -11.165 -4.585 -4.585 321 2HG LYS 47 1HG LYS 47 -9.644 -4.732 -4.732 322 1HD LYS 47 2HD LYS 47 -10.027 -6.900 -6.900 323 2HD LYS 47 1HD LYS 47 -10.538 -7.013 -7.013 324 1HE LYS 47 2HE LYS 47 -12.773 -6.092 -6.092 325 2HE LYS 47 1HE LYS 47 -12.095 -7.477 -7.477 326 1HZ LYS 47 3HZ LYS 47 -12.500 -7.568 -7.568 327 2HZ LYS 47 2HZ LYS 47 -13.790 -7.890 -7.890 328 3HZ LYS 47 1HZ LYS 47 -12.390 -8.853 -8.853 329 H LYS 48 H LYS 48 -10.351 -1.062 -1.062 330 HA LYS 48 HA LYS 48 -12.946 -1.168 -1.168 331 1HB LYS 48 2HB LYS 48 -10.464 -1.036 -1.036 332 2HB LYS 48 1HB LYS 48 -10.906 0.669 0.669 333 1HG LYS 48 2HG LYS 48 -12.961 0.297 0.297 334 2HG LYS 48 1HG LYS 48 -12.750 -1.452 -1.452 335 1HD LYS 48 2HD LYS 48 -11.936 -1.073 -1.073 336 2HD LYS 48 1HD LYS 48 -10.446 -0.848 -0.848 337 1HE LYS 48 2HE LYS 48 -10.816 1.001 1.001 338 2HE LYS 48 1HE LYS 48 -10.819 1.576 1.576 339 1HZ LYS 48 2HZ LYS 48 -13.391 0.741 0.741 340 2HZ LYS 48 1HZ LYS 48 -12.735 2.135 2.135 341 3HZ LYS 48 3HZ LYS 48 -12.991 2.085 2.085 342 1H NH2 49 1HT LYS 48 -11.416 0.247 0.247 343 2H NH2 49 2HT LYS 48 -12.175 1.766 1.766 Start of MODEL 6 1 1H ALA 1 2H ALA 1 2.427 -3.045 -3.045 2 2H ALA 1 1H ALA 1 3.788 -3.951 -3.951 3 3H ALA 1 3H ALA 1 2.943 -3.043 -3.043 4 HA ALA 1 HA ALA 1 4.472 -1.473 -1.473 5 1HB ALA 1 1HB ALA 1 5.214 -3.385 -3.385 6 2HB ALA 1 3HB ALA 1 5.412 -1.739 -1.739 7 3HB ALA 1 2HB ALA 1 6.237 -2.242 -2.242 8 H ALA 2 H ALA 2 2.499 -0.139 -0.139 9 HA ALA 2 HA ALA 2 0.919 0.532 0.532 10 1HB ALA 2 2HB ALA 2 2.062 2.266 2.266 11 2HB ALA 2 1HB ALA 2 0.958 2.920 2.920 12 3HB ALA 2 3HB ALA 2 0.427 1.619 1.619 13 H CYS 3 H CYS 3 1.383 1.243 1.243 14 HA CYS 3 HA CYS 3 3.769 2.992 2.992 15 1HB CYS 3 2HB CYS 3 4.509 1.729 1.729 16 2HB CYS 3 1HB CYS 3 4.273 0.577 0.577 17 H LYS 4 H LYS 4 0.536 2.781 2.781 18 HA LYS 4 HA LYS 4 -1.049 3.991 3.991 19 1HB LYS 4 2HB LYS 4 1.244 5.603 5.603 20 2HB LYS 4 1HB LYS 4 0.782 5.609 5.609 21 1HG LYS 4 2HG LYS 4 -1.605 5.836 5.836 22 2HG LYS 4 1HG LYS 4 -0.447 7.015 7.015 23 1HD LYS 4 2HD LYS 4 -1.237 6.682 6.682 24 2HD LYS 4 1HD LYS 4 -1.782 7.975 7.975 25 1HE LYS 4 2HE LYS 4 0.047 9.150 9.150 26 2HE LYS 4 1HE LYS 4 1.029 7.929 7.929 27 1HZ LYS 4 3HZ LYS 4 0.643 6.650 6.650 28 2HZ LYS 4 2HZ LYS 4 0.376 8.207 8.207 29 3HZ LYS 4 1HZ LYS 4 1.859 7.826 7.826 30 H CYS 5 H CYS 5 -1.243 4.804 4.804 31 HA CYS 5 HA CYS 5 -0.069 2.660 2.660 32 1HB CYS 5 2HB CYS 5 -3.013 3.321 3.321 33 2HB CYS 5 1HB CYS 5 -2.351 2.391 2.391 34 H ASP 6 H ASP 6 -0.311 3.186 3.186 35 HA ASP 6 HA ASP 6 0.490 5.846 5.846 36 1HB ASP 6 2HB ASP 6 0.810 3.775 3.775 37 2HB ASP 6 1HB ASP 6 -0.867 3.983 3.983 38 H ASP 7 H ASP 7 -2.637 4.539 4.539 39 HA ASP 7 HA ASP 7 -4.320 6.152 6.152 40 1HB ASP 7 2HB ASP 7 -6.015 5.816 5.816 41 2HB ASP 7 1HB ASP 7 -5.053 4.340 4.340 42 H GLU 8 H GLU 8 -2.497 6.977 6.977 43 HA GLU 8 HA GLU 8 -3.601 9.743 9.743 44 1HB GLU 8 2HB GLU 8 -1.795 8.619 8.619 45 2HB GLU 8 1HB GLU 8 -2.858 10.023 10.023 46 1HG GLU 8 2HG GLU 8 -4.676 8.127 8.127 47 2HG GLU 8 1HG GLU 8 -3.511 7.135 7.135 48 H GLY 9 H GLY 9 -0.807 7.865 7.865 49 1HA GLY 9 2HA GLY 9 1.391 8.479 8.479 50 2HA GLY 9 1HA GLY 9 0.558 9.765 9.765 51 HA PRO 10 HA PRO 10 3.115 11.987 11.987 52 1HB PRO 10 2HB PRO 10 3.823 13.954 13.954 53 2HB PRO 10 1HB PRO 10 4.672 12.407 12.407 54 1HG PRO 10 2HG PRO 10 2.807 13.363 13.363 55 2HG PRO 10 1HG PRO 10 4.126 12.188 12.188 56 1HD PRO 10 2HD PRO 10 1.361 11.589 11.589 57 2HD PRO 10 1HD PRO 10 2.700 10.433 10.433 58 H ASP 11 H ASP 11 0.612 12.269 12.269 59 HA ASP 11 HA ASP 11 -1.035 14.326 14.326 60 1HB ASP 11 2HB ASP 11 -1.593 14.592 14.592 61 2HB ASP 11 1HB ASP 11 -1.868 13.019 13.019 62 H ILE 12 H ILE 12 -1.367 16.524 16.524 63 HA ILE 12 HA ILE 12 1.126 18.024 18.024 64 HB ILE 12 HB ILE 12 -1.199 18.812 18.812 65 1HG1 ILE 12 2HG1 ILE 12 0.824 20.276 20.276 66 2HG1 ILE 12 1HG1 ILE 12 -0.686 21.133 21.133 67 1HG2 ILE 12 2HG2 ILE 12 -2.359 18.161 18.161 68 2HG2 ILE 12 1HG2 ILE 12 -1.438 19.389 19.389 69 3HG2 ILE 12 3HG2 ILE 12 -2.587 19.867 19.867 70 1HD1 ILE 12 1HD1 ILE 12 -0.094 20.244 20.244 71 2HD1 ILE 12 3HD1 ILE 12 1.526 20.481 20.481 72 3HD1 ILE 12 2HD1 ILE 12 0.385 21.825 21.825 73 H ARG 13 H ARG 13 -1.194 17.268 17.268 74 HA ARG 13 HA ARG 13 0.620 18.491 18.491 75 1HB ARG 13 2HB ARG 13 -2.155 17.331 17.331 76 2HB ARG 13 1HB ARG 13 -1.249 17.559 17.559 77 1HG ARG 13 2HG ARG 13 -1.339 19.847 19.847 78 2HG ARG 13 1HG ARG 13 -1.271 19.851 19.851 79 1HD ARG 13 2HD ARG 13 -3.611 19.100 19.100 80 2HD ARG 13 1HD ARG 13 -3.686 19.055 19.055 81 HE ARG 13 HE ARG 13 -2.985 21.646 21.646 82 1HH1 ARG 13 2HH1 ARG 13 -5.835 20.029 20.029 83 2HH1 ARG 13 1HH1 ARG 13 -6.649 21.105 21.105 84 1HH2 ARG 13 1HH2 ARG 13 -3.775 22.857 22.857 85 2HH2 ARG 13 2HH2 ARG 13 -5.482 22.705 22.705 86 H THR 14 H THR 14 -1.185 15.506 15.506 87 HA THR 14 HA THR 14 1.306 13.916 13.916 88 HB THR 14 HB THR 14 1.141 13.264 13.264 89 HG1 THR 14 HG1 THR 14 -1.075 13.125 13.125 90 1HG2 THR 14 3HG2 THR 14 2.091 15.562 15.562 91 2HG2 THR 14 2HG2 THR 14 0.535 16.228 16.228 92 3HG2 THR 14 1HG2 THR 14 1.521 15.337 15.337 93 H ALA 15 H ALA 15 0.374 11.635 11.635 94 HA ALA 15 HA ALA 15 -2.199 11.006 11.006 95 1HB ALA 15 2HB ALA 15 0.265 10.220 10.220 96 2HB ALA 15 1HB ALA 15 -0.258 8.812 8.812 97 3HB ALA 15 3HB ALA 15 -1.280 9.450 9.450 98 HA PRO 16 HA PRO 16 -2.974 8.952 8.952 99 1HB PRO 16 2HB PRO 16 -5.200 7.582 7.582 100 2HB PRO 16 1HB PRO 16 -5.190 9.326 9.326 101 1HG PRO 16 2HG PRO 16 -5.294 7.871 7.871 102 2HG PRO 16 1HG PRO 16 -5.871 9.494 9.494 103 1HD PRO 16 2HD PRO 16 -3.469 8.842 8.842 104 2HD PRO 16 1HD PRO 16 -3.939 10.444 10.444 105 H LEU 17 H LEU 17 -1.388 7.538 7.538 106 HA LEU 17 HA LEU 17 -0.630 5.375 5.375 107 1HB LEU 17 2HB LEU 17 -0.538 5.852 5.852 108 2HB LEU 17 1HB LEU 17 -0.520 4.142 4.142 109 HG LEU 17 HG LEU 17 1.364 4.535 4.535 110 1HD1 LEU 17 2HD1 LEU 17 1.195 7.391 7.391 111 2HD1 LEU 17 1HD1 LEU 17 2.459 6.750 6.750 112 3HD1 LEU 17 3HD1 LEU 17 0.799 6.853 6.853 113 1HD2 LEU 17 1HD2 LEU 17 1.421 4.958 4.958 114 2HD2 LEU 17 3HD2 LEU 17 2.541 4.048 4.048 115 3HD2 LEU 17 2HD2 LEU 17 2.762 5.784 5.784 116 H THR 18 H THR 18 -3.024 5.165 5.165 117 HA THR 18 HA THR 18 -4.660 3.283 3.283 118 HB THR 18 HB THR 18 -6.106 3.405 3.405 119 HG1 THR 18 HG1 THR 18 -5.472 4.737 4.737 120 1HG2 THR 18 3HG2 THR 18 -5.710 5.235 5.235 121 2HG2 THR 18 2HG2 THR 18 -6.229 6.122 6.122 122 3HG2 THR 18 1HG2 THR 18 -7.211 4.793 4.793 123 H GLY 19 H GLY 19 -1.919 2.689 2.689 124 1HA GLY 19 2HA GLY 19 -2.829 0.326 0.326 125 2HA GLY 19 1HA GLY 19 -1.257 1.103 1.103 126 H THR 20 H THR 20 -1.139 -1.553 -1.553 127 HA THR 20 HA THR 20 -0.083 -1.733 -1.733 128 HB THR 20 HB THR 20 -1.801 -3.873 -3.873 129 HG1 THR 20 HG1 THR 20 -2.860 -1.891 -1.891 130 1HG2 THR 20 1HG2 THR 20 -0.449 -3.612 -3.612 131 2HG2 THR 20 3HG2 THR 20 -1.725 -4.786 -4.786 132 3HG2 THR 20 2HG2 THR 20 -0.203 -4.870 -4.870 133 H VAL 21 H VAL 21 1.680 -3.221 -3.221 134 HA VAL 21 HA VAL 21 2.605 -4.463 -4.463 135 HB VAL 21 HB VAL 21 4.166 -2.615 -2.615 136 1HG1 VAL 21 3HG1 VAL 21 5.091 -4.979 -4.979 137 2HG1 VAL 21 2HG1 VAL 21 5.781 -3.558 -3.558 138 3HG1 VAL 21 1HG1 VAL 21 6.025 -3.820 -3.820 139 1HG2 VAL 21 1HG2 VAL 21 2.736 -1.942 -1.942 140 2HG2 VAL 21 3HG2 VAL 21 4.333 -1.238 -1.238 141 3HG2 VAL 21 2HG2 VAL 21 4.128 -2.576 -2.576 142 H ASP 22 H ASP 22 3.080 -6.573 -6.573 143 HA ASP 22 HA ASP 22 3.591 -7.431 -7.431 144 1HB ASP 22 2HB ASP 22 2.466 -8.803 -8.803 145 2HB ASP 22 1HB ASP 22 3.187 -9.763 -9.763 146 H LEU 23 H LEU 23 4.502 -9.402 -9.402 147 HA LEU 23 HA LEU 23 7.143 -8.639 -8.639 148 1HB LEU 23 2HB LEU 23 6.893 -9.436 -9.436 149 2HB LEU 23 1HB LEU 23 7.645 -10.804 -10.804 150 HG LEU 23 HG LEU 23 9.331 -9.270 -9.270 151 1HD1 LEU 23 3HD1 LEU 23 7.695 -7.263 -7.263 152 2HD1 LEU 23 2HD1 LEU 23 8.314 -7.149 -7.149 153 3HD1 LEU 23 1HD1 LEU 23 9.411 -6.972 -6.972 154 1HD2 LEU 23 1HD2 LEU 23 8.965 -9.767 -9.767 155 2HD2 LEU 23 3HD2 LEU 23 10.360 -10.091 -10.091 156 3HD2 LEU 23 2HD2 LEU 23 10.102 -8.472 -8.472 157 H GLY 24 H GLY 24 6.411 -9.605 -9.605 158 1HA GLY 24 2HA GLY 24 7.264 -11.749 -11.749 159 2HA GLY 24 1HA GLY 24 6.267 -12.591 -12.591 160 H SER 25 H SER 25 3.901 -12.072 -12.072 161 HA SER 25 HA SER 25 2.869 -10.864 -10.864 162 1HB SER 25 2HB SER 25 3.218 -13.029 -13.029 163 2HB SER 25 1HB SER 25 2.708 -13.825 -13.825 164 HG SER 25 HG SER 25 1.236 -13.199 -13.199 165 H CYS 26 H CYS 26 1.442 -9.515 -9.515 166 HA CYS 26 HA CYS 26 0.183 -9.808 -9.808 167 1HB CYS 26 2HB CYS 26 -1.779 -8.514 -8.514 168 2HB CYS 26 1HB CYS 26 -0.199 -7.742 -7.742 169 H ASN 27 H ASN 27 -1.088 -11.397 -11.397 170 HA ASN 27 HA ASN 27 -2.061 -13.623 -13.623 171 1HB ASN 27 2HB ASN 27 -4.058 -13.362 -13.362 172 2HB ASN 27 1HB ASN 27 -2.429 -13.809 -13.809 173 1HD2 ASN 27 2HD2 ASN 27 -3.952 -10.201 -10.201 174 2HD2 ASN 27 1HD2 ASN 27 -4.832 -11.248 -11.248 175 H ALA 28 H ALA 28 -4.181 -14.196 -14.196 176 HA ALA 28 HA ALA 28 -5.194 -12.465 -12.465 177 1HB ALA 28 1HB ALA 28 -6.710 -14.620 -14.620 178 2HB ALA 28 3HB ALA 28 -7.192 -13.921 -13.921 179 3HB ALA 28 2HB ALA 28 -5.713 -14.875 -14.875 180 H GLY 29 H GLY 29 -7.419 -11.445 -11.445 181 1HA GLY 29 2HA GLY 29 -9.214 -10.284 -10.284 182 2HA GLY 29 1HA GLY 29 -8.417 -10.562 -10.562 183 H TRP 30 H TRP 30 -5.884 -9.626 -9.626 184 HA TRP 30 HA TRP 30 -6.384 -6.723 -6.723 185 1HB TRP 30 2HB TRP 30 -3.769 -8.261 -8.261 186 2HB TRP 30 1HB TRP 30 -3.954 -6.539 -6.539 187 HD1 TRP 30 HD1 TRP 30 -5.365 -9.892 -9.892 188 HE1 TRP 30 HE1 TRP 30 -5.724 -9.656 -9.656 189 HE3 TRP 30 HE3 TRP 30 -4.010 -5.008 -5.008 190 HZ2 TRP 30 HZ2 TRP 30 -5.469 -7.660 -7.660 191 HZ3 TRP 30 HZ3 TRP 30 -4.078 -3.967 -3.967 192 HH2 TRP 30 HH2 TRP 30 -4.806 -5.285 -5.285 193 H GLU 31 H GLU 31 -5.359 -5.217 -5.217 194 HA GLU 31 HA GLU 31 -4.792 -6.454 -6.454 195 1HB GLU 31 2HB GLU 31 -5.662 -4.134 -4.134 196 2HB GLU 31 1HB GLU 31 -6.837 -5.353 -5.353 197 1HG GLU 31 2HG GLU 31 -7.213 -4.306 -4.306 198 2HG GLU 31 1HG GLU 31 -5.752 -3.326 -3.326 199 H LYS 32 H LYS 32 -2.687 -6.148 -6.148 200 HA LYS 32 HA LYS 32 -0.770 -4.659 -4.659 201 1HB LYS 32 2HB LYS 32 -0.069 -6.104 -6.104 202 2HB LYS 32 1HB LYS 32 -1.048 -5.239 -5.239 203 1HG LYS 32 2HG LYS 32 0.362 -3.227 -3.227 204 2HG LYS 32 1HG LYS 32 1.358 -4.118 -4.118 205 1HD LYS 32 2HD LYS 32 2.583 -4.439 -4.439 206 2HD LYS 32 1HD LYS 32 1.534 -5.856 -5.856 207 1HE LYS 32 2HE LYS 32 -0.091 -4.173 -4.173 208 2HE LYS 32 1HE LYS 32 1.428 -3.363 -3.363 209 1HZ LYS 32 2HZ LYS 32 1.135 -6.273 -6.273 210 2HZ LYS 32 1HZ LYS 32 0.593 -5.188 -5.188 211 3HZ LYS 32 3HZ LYS 32 2.229 -5.206 -5.206 212 H CYS 33 H CYS 33 0.258 -2.550 -2.550 213 HA CYS 33 HA CYS 33 -1.769 -0.605 -0.605 214 1HB CYS 33 2HB CYS 33 0.195 -0.330 -0.330 215 2HB CYS 33 1HB CYS 33 -0.638 1.049 1.049 216 H ALA 34 H ALA 34 1.706 -1.286 -1.286 217 HA ALA 34 HA ALA 34 2.208 0.559 0.559 218 1HB ALA 34 1HB ALA 34 3.346 0.745 0.745 219 2HB ALA 34 3HB ALA 34 4.469 -0.391 -0.391 220 3HB ALA 34 2HB ALA 34 4.198 1.192 1.192 221 H SER 35 H SER 35 3.203 -0.289 -0.289 222 HA SER 35 HA SER 35 3.050 -2.962 -2.962 223 1HB SER 35 2HB SER 35 4.965 -2.488 -2.488 224 2HB SER 35 1HB SER 35 3.631 -1.342 -1.342 225 HG SER 35 HG SER 35 6.208 -0.911 -0.911 226 H TYR 36 H TYR 36 5.433 -1.443 -1.443 227 HA TYR 36 HA TYR 36 6.360 -4.039 -4.039 228 1HB TYR 36 2HB TYR 36 7.635 -3.569 -3.569 229 2HB TYR 36 1HB TYR 36 8.469 -2.307 -2.307 230 HD1 TYR 36 HD1 TYR 36 7.418 -5.880 -5.880 231 HD2 TYR 36 HD2 TYR 36 10.484 -2.909 -2.909 232 HE1 TYR 36 HE1 TYR 36 8.916 -7.585 -7.585 233 HE2 TYR 36 HE2 TYR 36 11.983 -4.614 -4.614 234 HH TYR 36 HH TYR 36 11.475 -7.876 -7.876 235 H TYR 37 H TYR 37 5.446 -2.798 -2.798 236 HA TYR 37 HA TYR 37 6.314 -0.412 -0.412 237 1HB TYR 37 2HB TYR 37 4.659 -1.776 -1.776 238 2HB TYR 37 1HB TYR 37 5.860 -3.028 -3.028 239 HD1 TYR 37 HD1 TYR 37 6.803 0.510 0.510 240 HD2 TYR 37 HD2 TYR 37 5.484 -2.878 -2.878 241 HE1 TYR 37 HE1 TYR 37 7.452 1.669 1.669 242 HE2 TYR 37 HE2 TYR 37 6.133 -1.719 -1.719 243 HH TYR 37 HH TYR 37 7.658 0.064 0.064 244 H THR 38 H THR 38 7.704 -3.107 -3.107 245 HA THR 38 HA THR 38 10.386 -1.846 -1.846 246 HB THR 38 HB THR 38 9.520 -1.853 -1.853 247 HG1 THR 38 HG1 THR 38 11.407 -2.578 -2.578 248 1HG2 THR 38 1HG2 THR 38 8.670 -4.447 -4.447 249 2HG2 THR 38 3HG2 THR 38 9.910 -4.663 -4.663 250 3HG2 THR 38 2HG2 THR 38 8.498 -3.660 -3.660 251 H ILE 39 H ILE 39 12.163 -3.678 -3.678 252 HA ILE 39 HA ILE 39 12.018 -5.535 -5.535 253 HB ILE 39 HB ILE 39 13.860 -5.353 -5.353 254 1HG1 ILE 39 2HG1 ILE 39 15.300 -4.938 -4.938 255 2HG1 ILE 39 1HG1 ILE 39 13.743 -4.208 -4.208 256 1HG2 ILE 39 1HG2 ILE 39 13.773 -7.304 -7.304 257 2HG2 ILE 39 3HG2 ILE 39 15.300 -6.897 -6.897 258 3HG2 ILE 39 2HG2 ILE 39 13.999 -7.635 -7.635 259 1HD1 ILE 39 1HD1 ILE 39 15.117 -3.632 -3.632 260 2HD1 ILE 39 3HD1 ILE 39 15.502 -2.712 -2.712 261 3HD1 ILE 39 2HD1 ILE 39 13.860 -2.696 -2.696 262 H ILE 40 H ILE 40 10.702 -5.651 -5.651 263 HA ILE 40 HA ILE 40 10.086 -8.535 -8.535 264 HB ILE 40 HB ILE 40 11.981 -7.912 -7.912 265 1HG1 ILE 40 2HG1 ILE 40 11.330 -10.178 -10.178 266 2HG1 ILE 40 1HG1 ILE 40 11.113 -9.858 -9.858 267 1HG2 ILE 40 2HG2 ILE 40 10.190 -6.333 -6.333 268 2HG2 ILE 40 1HG2 ILE 40 9.641 -7.829 -7.829 269 3HG2 ILE 40 3HG2 ILE 40 11.295 -7.270 -7.270 270 1HD1 ILE 40 3HD1 ILE 40 8.886 -9.638 -9.638 271 2HD1 ILE 40 2HD1 ILE 40 9.183 -11.075 -11.075 272 3HD1 ILE 40 1HD1 ILE 40 8.733 -9.558 -9.558 273 H ALA 41 H ALA 41 8.461 -6.241 -6.241 274 HA ALA 41 HA ALA 41 6.065 -6.988 -6.988 275 1HB ALA 41 2HB ALA 41 7.437 -5.391 -5.391 276 2HB ALA 41 1HB ALA 41 6.864 -4.129 -4.129 277 3HB ALA 41 3HB ALA 41 5.706 -5.121 -5.121 278 H ASP 42 H ASP 42 4.196 -5.532 -5.532 279 HA ASP 42 HA ASP 42 4.763 -4.111 -4.111 280 1HB ASP 42 2HB ASP 42 3.681 -6.700 -6.700 281 2HB ASP 42 1HB ASP 42 2.299 -5.639 -5.639 282 H CYS 43 H CYS 43 3.870 -3.459 -3.459 283 HA CYS 43 HA CYS 43 2.208 -2.166 -2.166 284 1HB CYS 43 2HB CYS 43 2.723 -0.957 -0.957 285 2HB CYS 43 1HB CYS 43 1.398 -0.307 -0.307 286 H CYS 44 H CYS 44 0.686 -3.994 -3.994 287 HA CYS 44 HA CYS 44 -1.444 -3.963 -3.963 288 1HB CYS 44 2HB CYS 44 -0.307 -5.970 -5.970 289 2HB CYS 44 1HB CYS 44 -2.069 -5.936 -5.936 290 H ARG 45 H ARG 45 -3.463 -3.164 -3.164 291 HA ARG 45 HA ARG 45 -3.913 -2.174 -2.174 292 1HB ARG 45 2HB ARG 45 -3.951 -0.403 -0.403 293 2HB ARG 45 1HB ARG 45 -5.137 -1.299 -1.299 294 1HG ARG 45 2HG ARG 45 -6.195 -1.130 -1.130 295 2HG ARG 45 1HG ARG 45 -5.584 0.478 0.478 296 1HD ARG 45 2HD ARG 45 -7.473 -1.161 -1.161 297 2HD ARG 45 1HD ARG 45 -7.915 0.245 0.245 298 HE ARG 45 HE ARG 45 -5.911 0.499 0.499 299 1HH1 ARG 45 2HH1 ARG 45 -6.104 3.059 3.059 300 2HH1 ARG 45 1HH1 ARG 45 -7.599 3.697 3.697 301 1HH2 ARG 45 1HH2 ARG 45 -9.032 0.579 0.579 302 2HH2 ARG 45 2HH2 ARG 45 -9.257 2.293 2.293 303 H LYS 46 H LYS 46 -5.440 -3.227 -3.227 304 HA LYS 46 HA LYS 46 -6.787 -5.532 -5.532 305 1HB LYS 46 2HB LYS 46 -6.772 -3.962 -3.962 306 2HB LYS 46 1HB LYS 46 -8.422 -3.714 -3.714 307 1HG LYS 46 2HG LYS 46 -8.770 -6.149 -6.149 308 2HG LYS 46 1HG LYS 46 -7.115 -6.412 -6.412 309 1HD LYS 46 2HD LYS 46 -7.558 -5.512 -5.512 310 2HD LYS 46 1HD LYS 46 -9.051 -4.743 -4.743 311 1HE LYS 46 2HE LYS 46 -9.946 -7.083 -7.083 312 2HE LYS 46 1HE LYS 46 -8.537 -7.697 -7.697 313 1HZ LYS 46 2HZ LYS 46 -9.335 -5.955 -5.955 314 2HZ LYS 46 1HZ LYS 46 -10.839 -6.202 -6.202 315 3HZ LYS 46 3HZ LYS 46 -10.012 -7.512 -7.512 316 H LYS 47 H LYS 47 -8.749 -6.023 -6.023 317 HA LYS 47 HA LYS 47 -9.808 -3.913 -3.913 318 1HB LYS 47 2HB LYS 47 -9.421 -6.620 -6.620 319 2HB LYS 47 1HB LYS 47 -11.154 -6.530 -6.530 320 1HG LYS 47 2HG LYS 47 -11.533 -5.097 -5.097 321 2HG LYS 47 1HG LYS 47 -9.823 -4.684 -4.684 322 1HD LYS 47 2HD LYS 47 -10.366 -6.246 -6.246 323 2HD LYS 47 1HD LYS 47 -9.358 -7.082 -7.082 324 1HE LYS 47 2HE LYS 47 -11.013 -8.658 -8.658 325 2HE LYS 47 1HE LYS 47 -11.797 -7.606 -7.606 326 1HZ LYS 47 1HZ LYS 47 -12.682 -6.395 -6.395 327 2HZ LYS 47 3HZ LYS 47 -12.279 -7.815 -7.815 328 3HZ LYS 47 2HZ LYS 47 -13.399 -7.871 -7.871 329 H LYS 48 H LYS 48 -10.741 -2.671 -2.671 330 HA LYS 48 HA LYS 48 -13.536 -3.449 -3.449 331 1HB LYS 48 2HB LYS 48 -11.528 -3.974 -3.974 332 2HB LYS 48 1HB LYS 48 -12.689 -2.787 -2.787 333 1HG LYS 48 2HG LYS 48 -14.232 -4.397 -4.397 334 2HG LYS 48 1HG LYS 48 -14.105 -4.848 -4.848 335 1HD LYS 48 2HD LYS 48 -11.879 -6.027 -6.027 336 2HD LYS 48 1HD LYS 48 -12.675 -5.990 -5.990 337 1HE LYS 48 2HE LYS 48 -14.606 -6.836 -6.836 338 2HE LYS 48 1HE LYS 48 -13.145 -7.789 -7.789 339 1HZ LYS 48 1HZ LYS 48 -14.463 -7.388 -7.388 340 2HZ LYS 48 3HZ LYS 48 -14.644 -8.767 -8.767 341 3HZ LYS 48 2HZ LYS 48 -13.123 -8.382 -8.382 342 1H NH2 49 1HT LYS 48 -13.084 -1.290 -1.290 343 2H NH2 49 2HT LYS 48 -13.155 0.152 0.152 Start of MODEL 7 1 1H ALA 1 1H ALA 1 3.175 -2.961 -2.961 2 2H ALA 1 3H ALA 1 4.761 -3.548 -3.548 3 3H ALA 1 2H ALA 1 4.014 -2.807 -2.807 4 HA ALA 1 HA ALA 1 4.747 -0.829 -0.829 5 1HB ALA 1 2HB ALA 1 6.622 -2.279 -2.279 6 2HB ALA 1 1HB ALA 1 5.850 -2.148 -2.148 7 3HB ALA 1 3HB ALA 1 6.458 -0.702 -0.702 8 H ALA 2 H ALA 2 2.147 -0.970 -0.970 9 HA ALA 2 HA ALA 2 1.118 -0.792 -0.792 10 1HB ALA 2 1HB ALA 2 0.385 0.241 0.241 11 2HB ALA 2 3HB ALA 2 -0.016 1.413 1.413 12 3HB ALA 2 2HB ALA 2 -0.662 -0.226 -0.226 13 H CYS 3 H CYS 3 1.701 0.391 0.391 14 HA CYS 3 HA CYS 3 3.044 3.016 3.016 15 1HB CYS 3 2HB CYS 3 4.475 2.638 2.638 16 2HB CYS 3 1HB CYS 3 4.346 1.035 1.035 17 H LYS 4 H LYS 4 2.715 4.576 4.576 18 HA LYS 4 HA LYS 4 -0.163 4.585 4.585 19 1HB LYS 4 2HB LYS 4 0.095 6.877 6.877 20 2HB LYS 4 1HB LYS 4 1.213 6.622 6.622 21 1HG LYS 4 2HG LYS 4 3.004 6.185 6.185 22 2HG LYS 4 1HG LYS 4 1.855 6.858 6.858 23 1HD LYS 4 2HD LYS 4 3.249 8.678 8.678 24 2HD LYS 4 1HD LYS 4 1.694 8.892 8.892 25 1HE LYS 4 2HE LYS 4 3.144 9.176 9.176 26 2HE LYS 4 1HE LYS 4 2.830 7.444 7.444 27 1HZ LYS 4 1HZ LYS 4 5.005 8.242 8.242 28 2HZ LYS 4 3HZ LYS 4 5.270 8.485 8.485 29 3HZ LYS 4 2HZ LYS 4 4.899 6.932 6.932 30 H CYS 5 H CYS 5 -0.831 3.668 3.668 31 HA CYS 5 HA CYS 5 1.070 2.943 2.943 32 1HB CYS 5 2HB CYS 5 -1.862 2.596 2.596 33 2HB CYS 5 1HB CYS 5 -1.270 2.462 2.462 34 H ASP 6 H ASP 6 0.094 3.486 3.486 35 HA ASP 6 HA ASP 6 0.374 6.400 6.400 36 1HB ASP 6 2HB ASP 6 0.208 4.131 4.131 37 2HB ASP 6 1HB ASP 6 0.080 5.808 5.808 38 H ASP 7 H ASP 7 -2.171 4.655 4.655 39 HA ASP 7 HA ASP 7 -4.075 6.426 6.426 40 1HB ASP 7 2HB ASP 7 -3.924 3.578 3.578 41 2HB ASP 7 1HB ASP 7 -5.389 4.001 4.001 42 H GLU 8 H GLU 8 -2.766 6.492 6.492 43 HA GLU 8 HA GLU 8 -4.390 5.776 5.776 44 1HB GLU 8 2HB GLU 8 -3.031 8.457 8.457 45 2HB GLU 8 1HB GLU 8 -3.628 7.857 7.857 46 1HG GLU 8 2HG GLU 8 -1.746 6.163 6.163 47 2HG GLU 8 1HG GLU 8 -1.108 7.489 7.489 48 H GLY 9 H GLY 9 -5.084 8.145 8.145 49 1HA GLY 9 2HA GLY 9 -7.831 8.180 8.180 50 2HA GLY 9 1HA GLY 9 -7.310 9.364 9.364 51 HA PRO 10 HA PRO 10 -7.496 11.472 11.472 52 1HB PRO 10 2HB PRO 10 -9.458 13.252 13.252 53 2HB PRO 10 1HB PRO 10 -9.791 11.650 11.650 54 1HG PRO 10 2HG PRO 10 -10.110 12.618 12.618 55 2HG PRO 10 1HG PRO 10 -10.973 11.328 11.328 56 1HD PRO 10 2HD PRO 10 -8.877 10.986 10.986 57 2HD PRO 10 1HD PRO 10 -9.547 9.731 9.731 58 H ASP 11 H ASP 11 -6.609 12.138 12.138 59 HA ASP 11 HA ASP 11 -5.749 14.920 14.920 60 1HB ASP 11 2HB ASP 11 -6.654 13.636 13.636 61 2HB ASP 11 1HB ASP 11 -5.407 14.878 14.878 62 H ILE 12 H ILE 12 -3.586 15.528 15.528 63 HA ILE 12 HA ILE 12 -1.792 13.193 13.193 64 HB ILE 12 HB ILE 12 -0.108 14.415 14.415 65 1HG1 ILE 12 2HG1 ILE 12 -1.477 15.720 15.720 66 2HG1 ILE 12 1HG1 ILE 12 -2.647 15.941 15.941 67 1HG2 ILE 12 1HG2 ILE 12 -2.568 12.947 12.947 68 2HG2 ILE 12 3HG2 ILE 12 -1.532 13.631 13.631 69 3HG2 ILE 12 2HG2 ILE 12 -0.877 12.460 12.460 70 1HD1 ILE 12 2HD1 ILE 12 0.294 16.639 16.639 71 2HD1 ILE 12 1HD1 ILE 12 -0.968 17.804 17.804 72 3HD1 ILE 12 3HD1 ILE 12 -0.975 17.000 17.000 73 H ARG 13 H ARG 13 -2.972 15.828 15.828 74 HA ARG 13 HA ARG 13 -0.435 17.062 17.062 75 1HB ARG 13 2HB ARG 13 -3.260 17.677 17.677 76 2HB ARG 13 1HB ARG 13 -1.829 18.687 18.687 77 1HG ARG 13 2HG ARG 13 -1.911 19.479 19.479 78 2HG ARG 13 1HG ARG 13 -2.376 17.912 17.912 79 1HD ARG 13 2HD ARG 13 -4.591 18.393 18.393 80 2HD ARG 13 1HD ARG 13 -4.443 19.145 19.145 81 HE ARG 13 HE ARG 13 -3.253 20.878 20.878 82 1HH1 ARG 13 1HH2 ARG 13 -6.127 19.430 19.430 83 2HH1 ARG 13 2HH2 ARG 13 -7.116 20.845 20.845 84 1HH2 ARG 13 2HH1 ARG 13 -4.599 22.785 22.785 85 2HH2 ARG 13 1HH1 ARG 13 -6.251 22.745 22.745 86 H THR 14 H THR 14 -2.330 14.431 14.431 87 HA THR 14 HA THR 14 -0.980 14.309 14.309 88 HB THR 14 HB THR 14 -3.631 13.309 13.309 89 HG1 THR 14 HG1 THR 14 -3.694 16.041 16.041 90 1HG2 THR 14 1HG2 THR 14 -1.945 14.272 14.272 91 2HG2 THR 14 3HG2 THR 14 -2.449 15.866 15.866 92 3HG2 THR 14 2HG2 THR 14 -3.615 14.794 14.794 93 H ALA 15 H ALA 15 -0.761 12.128 12.128 94 HA ALA 15 HA ALA 15 -1.865 9.921 9.921 95 1HB ALA 15 3HB ALA 15 0.991 10.798 10.798 96 2HB ALA 15 2HB ALA 15 0.633 9.072 9.072 97 3HB ALA 15 1HB ALA 15 -0.077 10.146 10.146 98 HA PRO 16 HA PRO 16 -1.159 8.769 8.769 99 1HB PRO 16 2HB PRO 16 -3.537 7.434 7.434 100 2HB PRO 16 1HB PRO 16 -3.381 9.183 9.183 101 1HG PRO 16 2HG PRO 16 -4.537 7.666 7.666 102 2HG PRO 16 1HG PRO 16 -4.895 9.307 9.307 103 1HD PRO 16 2HD PRO 16 -3.274 8.599 8.599 104 2HD PRO 16 1HD PRO 16 -3.419 10.217 10.217 105 H LEU 17 H LEU 17 -0.866 7.224 7.224 106 HA LEU 17 HA LEU 17 -0.109 5.106 5.106 107 1HB LEU 17 2HB LEU 17 0.460 5.256 5.256 108 2HB LEU 17 1HB LEU 17 0.566 3.674 3.674 109 HG LEU 17 HG LEU 17 2.100 4.633 4.633 110 1HD1 LEU 17 2HD1 LEU 17 1.847 7.114 7.114 111 2HD1 LEU 17 1HD1 LEU 17 3.050 6.900 6.900 112 3HD1 LEU 17 3HD1 LEU 17 1.334 6.948 6.948 113 1HD2 LEU 17 2HD2 LEU 17 2.629 4.163 4.163 114 2HD2 LEU 17 1HD2 LEU 17 3.725 3.955 3.955 115 3HD2 LEU 17 3HD2 LEU 17 3.648 5.504 5.504 116 H THR 18 H THR 18 -2.491 4.850 4.850 117 HA THR 18 HA THR 18 -4.049 3.190 3.190 118 HB THR 18 HB THR 18 -5.790 3.293 3.293 119 HG1 THR 18 HG1 THR 18 -5.357 4.355 4.355 120 1HG2 THR 18 1HG2 THR 18 -5.358 5.155 5.155 121 2HG2 THR 18 3HG2 THR 18 -4.605 6.043 6.043 122 3HG2 THR 18 2HG2 THR 18 -6.308 5.591 5.591 123 H GLY 19 H GLY 19 -1.503 2.448 2.448 124 1HA GLY 19 2HA GLY 19 -2.616 0.061 0.061 125 2HA GLY 19 1HA GLY 19 -0.944 0.616 0.616 126 H THR 20 H THR 20 -0.683 -1.831 -1.831 127 HA THR 20 HA THR 20 -0.161 -2.140 -2.140 128 HB THR 20 HB THR 20 -1.986 -3.960 -3.960 129 HG1 THR 20 HG1 THR 20 -2.268 -2.746 -2.746 130 1HG2 THR 20 3HG2 THR 20 -0.499 -4.452 -4.452 131 2HG2 THR 20 2HG2 THR 20 -1.935 -5.365 -5.365 132 3HG2 THR 20 1HG2 THR 20 -0.482 -5.439 -5.439 133 H VAL 21 H VAL 21 2.061 -2.202 -2.202 134 HA VAL 21 HA VAL 21 3.198 -3.755 -3.755 135 HB VAL 21 HB VAL 21 4.322 -2.798 -2.798 136 1HG1 VAL 21 1HG1 VAL 21 5.419 -4.684 -4.684 137 2HG1 VAL 21 3HG1 VAL 21 6.474 -3.304 -3.304 138 3HG1 VAL 21 2HG1 VAL 21 5.955 -4.338 -4.338 139 1HG2 VAL 21 2HG2 VAL 21 4.652 -1.907 -1.907 140 2HG2 VAL 21 1HG2 VAL 21 3.789 -1.041 -1.041 141 3HG2 VAL 21 3HG2 VAL 21 5.540 -1.229 -1.229 142 H ASP 22 H ASP 22 2.749 -5.915 -5.915 143 HA ASP 22 HA ASP 22 2.728 -7.557 -7.557 144 1HB ASP 22 2HB ASP 22 1.656 -7.952 -7.952 145 2HB ASP 22 1HB ASP 22 1.902 -9.335 -9.335 146 H LEU 23 H LEU 23 4.174 -9.283 -9.283 147 HA LEU 23 HA LEU 23 6.468 -9.294 -9.294 148 1HB LEU 23 2HB LEU 23 6.325 -10.328 -10.328 149 2HB LEU 23 1HB LEU 23 7.772 -10.252 -10.252 150 HG LEU 23 HG LEU 23 6.700 -7.666 -7.666 151 1HD1 LEU 23 2HD1 LEU 23 6.161 -9.009 -9.009 152 2HD1 LEU 23 1HD1 LEU 23 6.886 -7.403 -7.403 153 3HD1 LEU 23 3HD1 LEU 23 5.350 -7.631 -7.631 154 1HD2 LEU 23 2HD2 LEU 23 9.101 -8.423 -8.423 155 2HD2 LEU 23 1HD2 LEU 23 8.740 -7.067 -7.067 156 3HD2 LEU 23 3HD2 LEU 23 8.888 -8.695 -8.695 157 H GLY 24 H GLY 24 5.467 -10.748 -10.748 158 1HA GLY 24 2HA GLY 24 6.062 -13.323 -13.323 159 2HA GLY 24 1HA GLY 24 4.776 -13.451 -13.451 160 H SER 25 H SER 25 5.036 -11.355 -11.355 161 HA SER 25 HA SER 25 3.602 -11.141 -11.141 162 1HB SER 25 2HB SER 25 2.422 -13.838 -13.838 163 2HB SER 25 1HB SER 25 2.881 -13.101 -13.101 164 HG SER 25 HG SER 25 4.761 -13.997 -13.997 165 H CYS 26 H CYS 26 1.449 -10.464 -10.464 166 HA CYS 26 HA CYS 26 -0.086 -9.719 -9.719 167 1HB CYS 26 2HB CYS 26 -0.704 -9.931 -9.931 168 2HB CYS 26 1HB CYS 26 -1.965 -9.493 -9.493 169 H ASN 27 H ASN 27 -1.903 -10.663 -10.663 170 HA ASN 27 HA ASN 27 -2.339 -13.535 -13.535 171 1HB ASN 27 2HB ASN 27 -2.295 -11.996 -11.996 172 2HB ASN 27 1HB ASN 27 -3.564 -13.215 -13.215 173 1HD2 ASN 27 2HD2 ASN 27 -0.763 -15.149 -15.149 174 2HD2 ASN 27 1HD2 ASN 27 -1.955 -14.070 -14.070 175 H ALA 28 H ALA 28 -4.703 -14.229 -14.229 176 HA ALA 28 HA ALA 28 -6.505 -12.847 -12.847 177 1HB ALA 28 2HB ALA 28 -6.524 -15.291 -15.291 178 2HB ALA 28 1HB ALA 28 -7.673 -14.448 -14.448 179 3HB ALA 28 3HB ALA 28 -7.965 -14.548 -14.548 180 H GLY 29 H GLY 29 -8.434 -11.628 -11.628 181 1HA GLY 29 2HA GLY 29 -9.698 -10.160 -10.160 182 2HA GLY 29 1HA GLY 29 -8.707 -10.642 -10.642 183 H TRP 30 H TRP 30 -6.788 -9.802 -9.802 184 HA TRP 30 HA TRP 30 -6.574 -6.968 -6.968 185 1HB TRP 30 2HB TRP 30 -4.315 -8.960 -8.960 186 2HB TRP 30 1HB TRP 30 -4.065 -7.218 -7.218 187 HD1 TRP 30 HD1 TRP 30 -5.169 -10.257 -10.257 188 HE1 TRP 30 HE1 TRP 30 -5.180 -9.637 -9.637 189 HE3 TRP 30 HE3 TRP 30 -4.307 -5.235 -5.235 190 HZ2 TRP 30 HZ2 TRP 30 -4.865 -7.317 -7.317 191 HZ3 TRP 30 HZ3 TRP 30 -4.168 -3.845 -3.845 192 HH2 TRP 30 HH2 TRP 30 -4.445 -4.880 -4.880 193 H GLU 31 H GLU 31 -5.939 -5.514 -5.514 194 HA GLU 31 HA GLU 31 -5.726 -6.714 -6.714 195 1HB GLU 31 2HB GLU 31 -7.204 -4.211 -4.211 196 2HB GLU 31 1HB GLU 31 -6.932 -4.672 -4.672 197 1HG GLU 31 2HG GLU 31 -8.058 -6.883 -6.883 198 2HG GLU 31 1HG GLU 31 -8.523 -6.179 -6.179 199 H LYS 32 H LYS 32 -3.606 -6.407 -6.407 200 HA LYS 32 HA LYS 32 -1.759 -4.616 -4.616 201 1HB LYS 32 2HB LYS 32 -1.071 -6.292 -6.292 202 2HB LYS 32 1HB LYS 32 -2.065 -5.560 -5.560 203 1HG LYS 32 2HG LYS 32 -0.684 -3.462 -3.462 204 2HG LYS 32 1HG LYS 32 0.386 -4.362 -4.362 205 1HD LYS 32 2HD LYS 32 -0.262 -5.592 -5.592 206 2HD LYS 32 1HD LYS 32 0.845 -4.218 -4.218 207 1HE LYS 32 2HE LYS 32 2.443 -5.762 -5.762 208 2HE LYS 32 1HE LYS 32 1.790 -5.717 -5.717 209 1HZ LYS 32 1HZ LYS 32 0.748 -7.517 -7.517 210 2HZ LYS 32 3HZ LYS 32 1.967 -7.977 -7.977 211 3HZ LYS 32 2HZ LYS 32 0.422 -7.571 -7.571 212 H CYS 33 H CYS 33 -1.598 -2.427 -2.427 213 HA CYS 33 HA CYS 33 -3.249 -0.895 -0.895 214 1HB CYS 33 2HB CYS 33 -3.162 0.937 0.937 215 2HB CYS 33 1HB CYS 33 -4.103 -0.487 -0.487 216 H ALA 34 H ALA 34 -0.163 -1.810 -1.810 217 HA ALA 34 HA ALA 34 0.884 0.656 0.656 218 1HB ALA 34 3HB ALA 34 1.931 -0.662 -0.662 219 2HB ALA 34 2HB ALA 34 2.985 0.299 0.299 220 3HB ALA 34 1HB ALA 34 1.579 1.044 1.044 221 H SER 35 H SER 35 2.031 0.093 0.093 222 HA SER 35 HA SER 35 2.335 -2.469 -2.469 223 1HB SER 35 2HB SER 35 4.639 -1.300 -1.300 224 2HB SER 35 1HB SER 35 3.047 -1.029 -1.029 225 HG SER 35 HG SER 35 4.195 0.913 0.913 226 H TYR 36 H TYR 36 4.203 -0.931 -0.931 227 HA TYR 36 HA TYR 36 5.378 -3.474 -3.474 228 1HB TYR 36 2HB TYR 36 6.804 -2.383 -2.383 229 2HB TYR 36 1HB TYR 36 7.442 -1.402 -1.402 230 HD1 TYR 36 HD2 TYR 36 6.348 -4.986 -4.986 231 HD2 TYR 36 HD1 TYR 36 9.541 -2.224 -2.224 232 HE1 TYR 36 HE2 TYR 36 7.802 -6.868 -6.868 233 HE2 TYR 36 HE1 TYR 36 10.995 -4.107 -4.107 234 HH TYR 36 HH TYR 36 10.900 -6.855 -6.855 235 H TYR 37 H TYR 37 7.667 -1.948 -1.948 236 HA TYR 37 HA TYR 37 6.602 0.124 0.124 237 1HB TYR 37 2HB TYR 37 5.183 -1.557 -1.557 238 2HB TYR 37 1HB TYR 37 6.527 -2.688 -2.688 239 HD1 TYR 37 HD2 TYR 37 5.839 0.885 0.885 240 HD2 TYR 37 HD1 TYR 37 7.387 -2.940 -2.940 241 HE1 TYR 37 HE2 TYR 37 6.389 1.806 1.806 242 HE2 TYR 37 HE1 TYR 37 7.937 -2.019 -2.019 243 HH TYR 37 HH TYR 37 6.708 0.445 0.445 244 H THR 38 H THR 38 8.401 -2.501 -2.501 245 HA THR 38 HA THR 38 10.825 -0.760 -0.760 246 HB THR 38 HB THR 38 10.003 -1.326 -1.326 247 HG1 THR 38 HG1 THR 38 12.273 -1.197 -1.197 248 1HG2 THR 38 3HG2 THR 38 9.518 -3.843 -3.843 249 2HG2 THR 38 2HG2 THR 38 10.719 -4.108 -4.108 250 3HG2 THR 38 1HG2 THR 38 9.171 -3.361 -3.361 251 H ILE 39 H ILE 39 12.904 -2.304 -2.304 252 HA ILE 39 HA ILE 39 12.916 -3.887 -3.887 253 HB ILE 39 HB ILE 39 15.012 -3.291 -3.291 254 1HG1 ILE 39 2HG1 ILE 39 14.344 -1.467 -1.467 255 2HG1 ILE 39 1HG1 ILE 39 16.012 -1.982 -1.982 256 1HG2 ILE 39 1HG2 ILE 39 15.103 -5.090 -5.090 257 2HG2 ILE 39 3HG2 ILE 39 16.561 -4.329 -4.329 258 3HG2 ILE 39 2HG2 ILE 39 15.634 -5.441 -5.441 259 1HD1 ILE 39 2HD1 ILE 39 14.629 -3.685 -3.685 260 2HD1 ILE 39 1HD1 ILE 39 13.688 -2.199 -2.199 261 3HD1 ILE 39 3HD1 ILE 39 15.409 -2.191 -2.191 262 H ILE 40 H ILE 40 12.074 -4.550 -4.550 263 HA ILE 40 HA ILE 40 12.313 -7.461 -7.461 264 HB ILE 40 HB ILE 40 14.158 -6.380 -6.380 265 1HG1 ILE 40 2HG1 ILE 40 13.787 -8.809 -8.809 266 2HG1 ILE 40 1HG1 ILE 40 14.409 -8.528 -8.528 267 1HG2 ILE 40 3HG2 ILE 40 12.159 -5.460 -5.460 268 2HG2 ILE 40 2HG2 ILE 40 12.154 -7.088 -7.088 269 3HG2 ILE 40 1HG2 ILE 40 13.601 -6.089 -6.089 270 1HD1 ILE 40 2HD1 ILE 40 12.011 -8.605 -8.605 271 2HD1 ILE 40 1HD1 ILE 40 11.554 -9.152 -9.152 272 3HD1 ILE 40 3HD1 ILE 40 12.631 -10.135 -10.135 273 H ALA 41 H ALA 41 10.027 -5.720 -5.720 274 HA ALA 41 HA ALA 41 8.106 -7.250 -7.250 275 1HB ALA 41 1HB ALA 41 9.364 -5.309 -5.309 276 2HB ALA 41 3HB ALA 41 7.781 -4.640 -4.640 277 3HB ALA 41 2HB ALA 41 7.901 -6.217 -6.217 278 H ASP 42 H ASP 42 5.879 -6.157 -6.157 279 HA ASP 42 HA ASP 42 5.775 -4.304 -4.304 280 1HB ASP 42 2HB ASP 42 4.909 -6.930 -6.930 281 2HB ASP 42 1HB ASP 42 3.432 -6.034 -6.034 282 H CYS 43 H CYS 43 2.828 -4.231 -4.231 283 HA CYS 43 HA CYS 43 2.200 -3.268 -3.268 284 1HB CYS 43 2HB CYS 43 3.448 -1.444 -1.444 285 2HB CYS 43 1HB CYS 43 1.734 -1.040 -1.040 286 H CYS 44 H CYS 44 0.338 -4.530 -4.530 287 HA CYS 44 HA CYS 44 -1.520 -4.120 -4.120 288 1HB CYS 44 2HB CYS 44 -0.875 -6.341 -6.341 289 2HB CYS 44 1HB CYS 44 -2.603 -5.996 -5.996 290 H ARG 45 H ARG 45 -3.744 -3.553 -3.553 291 HA ARG 45 HA ARG 45 -4.119 -2.149 -2.149 292 1HB ARG 45 2HB ARG 45 -4.314 -1.148 -1.148 293 2HB ARG 45 1HB ARG 45 -5.985 -1.363 -1.363 294 1HG ARG 45 2HG ARG 45 -4.882 -0.273 -0.273 295 2HG ARG 45 1HG ARG 45 -3.930 0.518 0.518 296 1HD ARG 45 2HD ARG 45 -6.659 0.498 0.498 297 2HD ARG 45 1HD ARG 45 -6.608 1.100 1.100 298 HE ARG 45 HE ARG 45 -4.568 2.482 2.482 299 1HH1 ARG 45 1HH2 ARG 45 -7.511 3.319 3.319 300 2HH1 ARG 45 2HH2 ARG 45 -7.952 4.221 4.221 301 1HH2 ARG 45 2HH1 ARG 45 -5.302 3.050 3.050 302 2HH2 ARG 45 1HH1 ARG 45 -6.702 4.069 4.069 303 H LYS 46 H LYS 46 -5.458 -3.308 -3.308 304 HA LYS 46 HA LYS 46 -7.007 -5.513 -5.513 305 1HB LYS 46 2HB LYS 46 -6.638 -4.546 -4.546 306 2HB LYS 46 1HB LYS 46 -7.898 -3.365 -3.365 307 1HG LYS 46 2HG LYS 46 -9.434 -5.314 -5.314 308 2HG LYS 46 1HG LYS 46 -8.187 -6.376 -6.376 309 1HD LYS 46 2HD LYS 46 -8.323 -5.321 -5.321 310 2HD LYS 46 1HD LYS 46 -9.378 -4.054 -4.054 311 1HE LYS 46 2HE LYS 46 -11.015 -5.919 -5.919 312 2HE LYS 46 1HE LYS 46 -10.016 -6.987 -6.987 313 1HZ LYS 46 3HZ LYS 46 -10.301 -5.299 -5.299 314 2HZ LYS 46 2HZ LYS 46 -11.501 -4.573 -4.573 315 3HZ LYS 46 1HZ LYS 46 -11.696 -6.171 -6.171 316 H LYS 47 H LYS 47 -8.260 -5.530 -5.530 317 HA LYS 47 HA LYS 47 -9.902 -4.838 -4.838 318 1HB LYS 47 2HB LYS 47 -11.437 -3.939 -3.939 319 2HB LYS 47 1HB LYS 47 -12.049 -4.704 -4.704 320 1HG LYS 47 2HG LYS 47 -10.105 -6.452 -6.452 321 2HG LYS 47 1HG LYS 47 -11.215 -5.962 -5.962 322 1HD LYS 47 2HD LYS 47 -12.110 -6.995 -6.995 323 2HD LYS 47 1HD LYS 47 -11.971 -8.002 -8.002 324 1HE LYS 47 2HE LYS 47 -13.430 -5.751 -5.751 325 2HE LYS 47 1HE LYS 47 -14.093 -6.171 -6.171 326 1HZ LYS 47 2HZ LYS 47 -13.684 -8.546 -8.546 327 2HZ LYS 47 1HZ LYS 47 -14.458 -7.483 -7.483 328 3HZ LYS 47 3HZ LYS 47 -15.165 -7.833 -7.833 329 H LYS 48 H LYS 48 -8.369 -2.983 -2.983 330 HA LYS 48 HA LYS 48 -7.956 -0.687 -0.687 331 1HB LYS 48 2HB LYS 48 -10.972 -0.485 -0.485 332 2HB LYS 48 1HB LYS 48 -9.873 0.524 0.524 333 1HG LYS 48 2HG LYS 48 -9.193 -1.600 -1.600 334 2HG LYS 48 1HG LYS 48 -10.568 -2.384 -2.384 335 1HD LYS 48 2HD LYS 48 -12.133 -1.041 -1.041 336 2HD LYS 48 1HD LYS 48 -10.945 0.212 0.212 337 1HE LYS 48 2HE LYS 48 -9.780 -1.381 -1.381 338 2HE LYS 48 1HE LYS 48 -11.063 -2.554 -2.554 339 1HZ LYS 48 3HZ LYS 48 -12.194 -0.065 -0.065 340 2HZ LYS 48 2HZ LYS 48 -11.046 -0.489 -0.489 341 3HZ LYS 48 1HZ LYS 48 -12.325 -1.546 -1.546 342 1H NH2 49 1HT LYS 48 -9.654 1.530 1.530 343 2H NH2 49 2HT LYS 48 -9.426 1.614 1.614 Start of MODEL 8 1 1H ALA 1 2H ALA 1 2.825 -2.944 -2.944 2 2H ALA 1 1H ALA 1 4.158 -3.991 -3.991 3 3H ALA 1 3H ALA 1 3.797 -2.944 -2.944 4 HA ALA 1 HA ALA 1 5.185 -1.470 -1.470 5 1HB ALA 1 3HB ALA 1 5.498 -3.727 -3.727 6 2HB ALA 1 2HB ALA 1 5.584 -2.246 -2.246 7 3HB ALA 1 1HB ALA 1 6.680 -2.484 -2.484 8 H ALA 2 H ALA 2 3.177 -0.110 -0.110 9 HA ALA 2 HA ALA 2 1.360 0.358 0.358 10 1HB ALA 2 1HB ALA 2 1.769 1.618 1.618 11 2HB ALA 2 3HB ALA 2 2.701 2.729 2.729 12 3HB ALA 2 2HB ALA 2 0.988 2.464 2.464 13 H CYS 3 H CYS 3 1.358 2.100 2.100 14 HA CYS 3 HA CYS 3 3.729 3.308 3.308 15 1HB CYS 3 2HB CYS 3 4.345 1.848 1.848 16 2HB CYS 3 1HB CYS 3 4.368 0.894 0.894 17 H LYS 4 H LYS 4 3.062 4.842 4.842 18 HA LYS 4 HA LYS 4 0.305 5.141 5.141 19 1HB LYS 4 2HB LYS 4 2.846 6.487 6.487 20 2HB LYS 4 1HB LYS 4 1.557 6.649 6.649 21 1HG LYS 4 2HG LYS 4 0.352 8.023 8.023 22 2HG LYS 4 1HG LYS 4 0.611 7.005 7.005 23 1HD LYS 4 2HD LYS 4 1.670 9.153 9.153 24 2HD LYS 4 1HD LYS 4 2.932 7.941 7.941 25 1HE LYS 4 2HE LYS 4 2.683 8.688 8.688 26 2HE LYS 4 1HE LYS 4 2.115 10.179 10.179 27 1HZ LYS 4 1HZ LYS 4 4.225 9.803 9.803 28 2HZ LYS 4 3HZ LYS 4 4.756 8.919 8.919 29 3HZ LYS 4 2HZ LYS 4 4.346 10.558 10.558 30 H CYS 5 H CYS 5 -0.002 5.618 5.618 31 HA CYS 5 HA CYS 5 1.092 3.378 3.378 32 1HB CYS 5 2HB CYS 5 -1.815 3.579 3.579 33 2HB CYS 5 1HB CYS 5 -1.300 2.685 2.685 34 H ASP 6 H ASP 6 -0.022 3.477 3.477 35 HA ASP 6 HA ASP 6 0.260 6.229 6.229 36 1HB ASP 6 2HB ASP 6 0.629 3.747 3.747 37 2HB ASP 6 1HB ASP 6 -0.867 4.300 4.300 38 H ASP 7 H ASP 7 -2.239 4.740 4.740 39 HA ASP 7 HA ASP 7 -4.229 6.437 6.437 40 1HB ASP 7 2HB ASP 7 -4.225 3.568 3.568 41 2HB ASP 7 1HB ASP 7 -5.607 4.236 4.236 42 H GLU 8 H GLU 8 -2.586 6.624 6.624 43 HA GLU 8 HA GLU 8 -4.140 6.271 6.271 44 1HB GLU 8 2HB GLU 8 -2.025 8.215 8.215 45 2HB GLU 8 1HB GLU 8 -2.955 8.584 8.584 46 1HG GLU 8 2HG GLU 8 -1.929 5.798 5.798 47 2HG GLU 8 1HG GLU 8 -0.764 7.058 7.058 48 H GLY 9 H GLY 9 -3.909 9.395 9.395 49 1HA GLY 9 2HA GLY 9 -6.548 9.942 9.942 50 2HA GLY 9 1HA GLY 9 -6.423 10.288 10.288 51 HA PRO 10 HA PRO 10 -4.710 13.849 13.849 52 1HB PRO 10 2HB PRO 10 -6.985 15.340 15.340 53 2HB PRO 10 1HB PRO 10 -6.454 14.114 14.114 54 1HG PRO 10 2HG PRO 10 -8.680 14.009 14.009 55 2HG PRO 10 1HG PRO 10 -8.496 13.162 13.162 56 1HD PRO 10 2HD PRO 10 -8.077 12.060 12.060 57 2HD PRO 10 1HD PRO 10 -7.619 11.316 11.316 58 H ASP 11 H ASP 11 -4.004 13.855 13.855 59 HA ASP 11 HA ASP 11 -5.460 16.023 16.023 60 1HB ASP 11 2HB ASP 11 -3.555 13.948 13.948 61 2HB ASP 11 1HB ASP 11 -4.512 15.108 15.108 62 H ILE 12 H ILE 12 -2.138 14.710 14.710 63 HA ILE 12 HA ILE 12 -0.149 15.856 15.856 64 HB ILE 12 HB ILE 12 -1.960 17.555 17.555 65 1HG1 ILE 12 2HG1 ILE 12 0.253 17.131 17.131 66 2HG1 ILE 12 1HG1 ILE 12 0.035 18.876 18.876 67 1HG2 ILE 12 2HG2 ILE 12 -1.839 18.680 18.680 68 2HG2 ILE 12 1HG2 ILE 12 -0.438 19.468 19.468 69 3HG2 ILE 12 3HG2 ILE 12 -2.030 19.644 19.644 70 1HD1 ILE 12 3HD1 ILE 12 1.146 18.666 18.666 71 2HD1 ILE 12 2HD1 ILE 12 1.618 17.040 17.040 72 3HD1 ILE 12 1HD1 ILE 12 2.195 18.441 18.441 73 H ARG 13 H ARG 13 -2.217 16.477 16.477 74 HA ARG 13 HA ARG 13 -0.138 17.913 17.913 75 1HB ARG 13 2HB ARG 13 -3.022 17.427 17.427 76 2HB ARG 13 1HB ARG 13 -2.148 17.259 17.259 77 1HG ARG 13 2HG ARG 13 -1.094 19.546 19.546 78 2HG ARG 13 1HG ARG 13 -2.853 19.668 19.668 79 1HD ARG 13 2HD ARG 13 -2.650 20.510 20.510 80 2HD ARG 13 1HD ARG 13 -2.478 18.819 18.819 81 HE ARG 13 HE ARG 13 -0.135 19.173 19.173 82 1HH1 ARG 13 1HH2 ARG 13 1.251 20.499 20.499 83 2HH1 ARG 13 2HH2 ARG 13 1.259 22.184 22.184 84 1HH2 ARG 13 2HH1 ARG 13 -1.429 21.945 21.945 85 2HH2 ARG 13 1HH1 ARG 13 -0.258 23.002 23.002 86 H THR 14 H THR 14 -2.163 15.085 15.085 87 HA THR 14 HA THR 14 0.271 13.538 13.538 88 HB THR 14 HB THR 14 -0.707 13.023 13.023 89 HG1 THR 14 HG1 THR 14 -1.973 15.494 15.494 90 1HG2 THR 14 2HG2 THR 14 1.090 14.899 14.899 91 2HG2 THR 14 1HG2 THR 14 -0.085 15.914 15.914 92 3HG2 THR 14 3HG2 THR 14 0.698 14.585 14.585 93 H ALA 15 H ALA 15 -0.128 11.597 11.597 94 HA ALA 15 HA ALA 15 -2.867 10.733 10.733 95 1HB ALA 15 2HB ALA 15 -0.741 10.333 10.333 96 2HB ALA 15 1HB ALA 15 -0.415 9.010 9.010 97 3HB ALA 15 3HB ALA 15 -1.897 9.012 9.012 98 HA PRO 16 HA PRO 16 -3.310 8.272 8.272 99 1HB PRO 16 2HB PRO 16 -5.428 6.777 6.777 100 2HB PRO 16 1HB PRO 16 -5.565 8.480 8.480 101 1HG PRO 16 2HG PRO 16 -5.636 7.256 7.256 102 2HG PRO 16 1HG PRO 16 -6.337 8.779 8.779 103 1HD PRO 16 2HD PRO 16 -3.938 8.469 8.469 104 2HD PRO 16 1HD PRO 16 -4.529 9.964 9.964 105 H LEU 17 H LEU 17 -1.619 7.238 7.238 106 HA LEU 17 HA LEU 17 -0.676 5.210 5.210 107 1HB LEU 17 2HB LEU 17 -0.771 5.243 5.243 108 2HB LEU 17 1HB LEU 17 -0.396 3.692 3.692 109 HG LEU 17 HG LEU 17 1.387 4.820 4.820 110 1HD1 LEU 17 2HD1 LEU 17 0.374 7.097 7.097 111 2HD1 LEU 17 1HD1 LEU 17 0.786 7.177 7.177 112 3HD1 LEU 17 3HD1 LEU 17 2.064 7.091 7.091 113 1HD2 LEU 17 3HD2 LEU 17 1.350 4.299 4.299 114 2HD2 LEU 17 2HD2 LEU 17 2.665 4.056 4.056 115 3HD2 LEU 17 1HD2 LEU 17 2.469 5.616 5.616 116 H THR 18 H THR 18 -2.947 4.850 4.850 117 HA THR 18 HA THR 18 -4.639 2.864 2.864 118 HB THR 18 HB THR 18 -6.026 3.019 3.019 119 HG1 THR 18 HG1 THR 18 -4.646 2.736 2.736 120 1HG2 THR 18 2HG2 THR 18 -4.985 5.365 5.365 121 2HG2 THR 18 1HG2 THR 18 -5.274 5.734 5.734 122 3HG2 THR 18 3HG2 THR 18 -6.587 5.119 5.119 123 H GLY 19 H GLY 19 -1.655 2.570 2.570 124 1HA GLY 19 2HA GLY 19 -2.210 -0.017 -0.017 125 2HA GLY 19 1HA GLY 19 -0.694 0.882 0.882 126 H THR 20 H THR 20 -1.415 -1.953 -1.953 127 HA THR 20 HA THR 20 -0.022 -1.765 -1.765 128 HB THR 20 HB THR 20 -1.935 -3.962 -3.962 129 HG1 THR 20 HG1 THR 20 -2.348 -1.526 -1.526 130 1HG2 THR 20 3HG2 THR 20 -0.065 -4.022 -4.022 131 2HG2 THR 20 2HG2 THR 20 -1.355 -3.217 -3.217 132 3HG2 THR 20 1HG2 THR 20 -1.633 -4.807 -4.807 133 H VAL 21 H VAL 21 2.066 -2.319 -2.319 134 HA VAL 21 HA VAL 21 2.815 -4.068 -4.068 135 HB VAL 21 HB VAL 21 4.401 -3.430 -3.430 136 1HG1 VAL 21 1HG1 VAL 21 4.973 -5.212 -5.212 137 2HG1 VAL 21 3HG1 VAL 21 5.721 -3.738 -3.738 138 3HG1 VAL 21 2HG1 VAL 21 6.190 -4.371 -4.371 139 1HG2 VAL 21 3HG2 VAL 21 3.493 -1.415 -1.415 140 2HG2 VAL 21 2HG2 VAL 21 5.254 -1.504 -1.504 141 3HG2 VAL 21 1HG2 VAL 21 4.390 -1.960 -1.960 142 H ASP 22 H ASP 22 2.747 -6.262 -6.262 143 HA ASP 22 HA ASP 22 2.479 -7.731 -7.731 144 1HB ASP 22 2HB ASP 22 1.239 -8.222 -8.222 145 2HB ASP 22 1HB ASP 22 1.346 -9.500 -9.500 146 H LEU 23 H LEU 23 4.748 -8.092 -8.092 147 HA LEU 23 HA LEU 23 6.595 -8.879 -8.879 148 1HB LEU 23 2HB LEU 23 6.253 -9.363 -9.363 149 2HB LEU 23 1HB LEU 23 7.245 -10.570 -10.570 150 HG LEU 23 HG LEU 23 8.487 -8.594 -8.594 151 1HD1 LEU 23 1HD1 LEU 23 6.824 -7.207 -7.207 152 2HD1 LEU 23 3HD1 LEU 23 8.361 -6.537 -6.537 153 3HD1 LEU 23 2HD1 LEU 23 7.040 -6.764 -6.764 154 1HD2 LEU 23 1HD2 LEU 23 9.431 -9.980 -9.980 155 2HD2 LEU 23 3HD2 LEU 23 9.899 -8.291 -8.291 156 3HD2 LEU 23 2HD2 LEU 23 8.618 -8.967 -8.967 157 H GLY 24 H GLY 24 6.053 -10.273 -10.273 158 1HA GLY 24 2HA GLY 24 6.235 -12.820 -12.820 159 2HA GLY 24 1HA GLY 24 4.854 -12.901 -12.901 160 H SER 25 H SER 25 5.334 -10.450 -10.450 161 HA SER 25 HA SER 25 4.043 -9.933 -9.933 162 1HB SER 25 2HB SER 25 4.721 -12.176 -12.176 163 2HB SER 25 1HB SER 25 3.390 -12.893 -12.893 164 HG SER 25 HG SER 25 3.008 -10.874 -10.874 165 H CYS 26 H CYS 26 1.792 -9.543 -9.543 166 HA CYS 26 HA CYS 26 0.064 -8.876 -8.876 167 1HB CYS 26 2HB CYS 26 -0.299 -9.473 -9.473 168 2HB CYS 26 1HB CYS 26 -1.758 -9.483 -9.483 169 H ASN 27 H ASN 27 -1.905 -9.922 -9.922 170 HA ASN 27 HA ASN 27 -1.732 -12.909 -12.909 171 1HB ASN 27 2HB ASN 27 -1.614 -11.123 -11.123 172 2HB ASN 27 1HB ASN 27 -3.070 -12.111 -12.111 173 1HD2 ASN 27 2HD2 ASN 27 0.362 -13.798 -13.798 174 2HD2 ASN 27 1HD2 ASN 27 0.062 -12.127 -12.127 175 H ALA 28 H ALA 28 -3.945 -13.884 -13.884 176 HA ALA 28 HA ALA 28 -5.958 -12.928 -12.928 177 1HB ALA 28 2HB ALA 28 -5.500 -15.283 -15.283 178 2HB ALA 28 1HB ALA 28 -6.962 -14.637 -14.637 179 3HB ALA 28 3HB ALA 28 -6.916 -14.934 -14.934 180 H GLY 29 H GLY 29 -7.285 -11.219 -11.219 181 1HA GLY 29 2HA GLY 29 -9.116 -10.332 -10.332 182 2HA GLY 29 1HA GLY 29 -8.013 -10.553 -10.553 183 H TRP 30 H TRP 30 -5.841 -9.600 -9.600 184 HA TRP 30 HA TRP 30 -6.424 -6.685 -6.685 185 1HB TRP 30 2HB TRP 30 -3.743 -8.102 -8.102 186 2HB TRP 30 1HB TRP 30 -3.988 -6.362 -6.362 187 HD1 TRP 30 HD1 TRP 30 -5.004 -9.639 -9.639 188 HE1 TRP 30 HE1 TRP 30 -5.349 -9.127 -9.127 189 HE3 TRP 30 HE3 TRP 30 -4.311 -4.581 -4.581 190 HZ2 TRP 30 HZ2 TRP 30 -5.333 -6.869 -6.869 191 HZ3 TRP 30 HZ3 TRP 30 -4.479 -3.275 -3.275 192 HH2 TRP 30 HH2 TRP 30 -4.990 -4.411 -4.411 193 H GLU 31 H GLU 31 -4.997 -5.353 -5.353 194 HA GLU 31 HA GLU 31 -4.653 -6.795 -6.795 195 1HB GLU 31 2HB GLU 31 -6.229 -4.235 -4.235 196 2HB GLU 31 1HB GLU 31 -5.776 -4.890 -4.890 197 1HG GLU 31 2HG GLU 31 -6.907 -7.088 -7.088 198 2HG GLU 31 1HG GLU 31 -7.743 -5.950 -5.950 199 H LYS 32 H LYS 32 -2.580 -6.421 -6.421 200 HA LYS 32 HA LYS 32 -0.736 -4.679 -4.679 201 1HB LYS 32 2HB LYS 32 0.066 -6.237 -6.237 202 2HB LYS 32 1HB LYS 32 -1.052 -5.669 -5.669 203 1HG LYS 32 2HG LYS 32 0.179 -3.700 -3.700 204 2HG LYS 32 1HG LYS 32 1.033 -3.823 -3.823 205 1HD LYS 32 2HD LYS 32 2.573 -4.475 -4.475 206 2HD LYS 32 1HD LYS 32 2.118 -5.931 -5.931 207 1HE LYS 32 2HE LYS 32 0.219 -5.470 -5.470 208 2HE LYS 32 1HE LYS 32 1.851 -5.453 -5.453 209 1HZ LYS 32 3HZ LYS 32 2.141 -7.538 -7.538 210 2HZ LYS 32 2HZ LYS 32 0.446 -7.610 -7.610 211 3HZ LYS 32 1HZ LYS 32 1.358 -7.678 -7.678 212 H CYS 33 H CYS 33 -0.026 -2.516 -2.516 213 HA CYS 33 HA CYS 33 -2.002 -0.914 -0.914 214 1HB CYS 33 2HB CYS 33 -1.927 0.847 0.847 215 2HB CYS 33 1HB CYS 33 -2.239 -0.650 -0.650 216 H ALA 34 H ALA 34 1.201 -1.850 -1.850 217 HA ALA 34 HA ALA 34 2.049 0.405 0.405 218 1HB ALA 34 2HB ALA 34 2.904 -0.008 -0.008 219 2HB ALA 34 1HB ALA 34 4.272 -0.268 -0.268 220 3HB ALA 34 3HB ALA 34 3.393 1.259 1.259 221 H SER 35 H SER 35 3.196 -0.333 -0.333 222 HA SER 35 HA SER 35 3.415 -2.982 -2.982 223 1HB SER 35 2HB SER 35 5.772 -1.295 -1.295 224 2HB SER 35 1HB SER 35 4.734 -2.246 -2.246 225 HG SER 35 HG SER 35 4.385 -0.018 -0.018 226 H TYR 36 H TYR 36 5.956 -1.130 -1.130 227 HA TYR 36 HA TYR 36 6.843 -3.675 -3.675 228 1HB TYR 36 2HB TYR 36 8.208 -3.064 -3.064 229 2HB TYR 36 1HB TYR 36 8.893 -1.779 -1.779 230 HD1 TYR 36 HD1 TYR 36 7.858 -5.283 -5.283 231 HD2 TYR 36 HD2 TYR 36 11.057 -2.424 -2.424 232 HE1 TYR 36 HE1 TYR 36 9.392 -6.918 -6.918 233 HE2 TYR 36 HE2 TYR 36 12.591 -4.059 -4.059 234 HH TYR 36 HH TYR 36 12.175 -7.164 -7.164 235 H TYR 37 H TYR 37 5.706 -2.520 -2.520 236 HA TYR 37 HA TYR 37 6.253 -0.068 -0.068 237 1HB TYR 37 2HB TYR 37 4.696 -1.510 -1.510 238 2HB TYR 37 1HB TYR 37 5.917 -2.758 -2.758 239 HD1 TYR 37 HD2 TYR 37 6.199 0.930 0.930 240 HD2 TYR 37 HD1 TYR 37 6.087 -2.964 -2.964 241 HE1 TYR 37 HE2 TYR 37 6.790 1.930 1.930 242 HE2 TYR 37 HE1 TYR 37 6.677 -1.964 -1.964 243 HH TYR 37 HH TYR 37 8.058 0.590 0.590 244 H THR 38 H THR 38 7.830 -2.610 -2.610 245 HA THR 38 HA THR 38 10.309 -0.978 -0.978 246 HB THR 38 HB THR 38 9.346 -1.670 -1.670 247 HG1 THR 38 HG1 THR 38 11.410 -1.510 -1.510 248 1HG2 THR 38 2HG2 THR 38 8.962 -4.120 -4.120 249 2HG2 THR 38 1HG2 THR 38 10.126 -4.439 -4.439 250 3HG2 THR 38 3HG2 THR 38 8.554 -3.738 -3.738 251 H ILE 39 H ILE 39 11.430 -3.938 -3.938 252 HA ILE 39 HA ILE 39 11.973 -4.654 -4.654 253 HB ILE 39 HB ILE 39 13.763 -4.748 -4.748 254 1HG1 ILE 39 2HG1 ILE 39 14.550 -3.718 -3.718 255 2HG1 ILE 39 1HG1 ILE 39 13.440 -2.740 -2.740 256 1HG2 ILE 39 2HG2 ILE 39 13.961 -6.208 -6.208 257 2HG2 ILE 39 1HG2 ILE 39 15.405 -5.792 -5.792 258 3HG2 ILE 39 3HG2 ILE 39 14.181 -6.846 -6.846 259 1HD1 ILE 39 1HD1 ILE 39 15.691 -3.786 -3.786 260 2HD1 ILE 39 3HD1 ILE 39 16.198 -2.732 -2.732 261 3HD1 ILE 39 2HD1 ILE 39 15.066 -2.141 -2.141 262 H ILE 40 H ILE 40 10.309 -5.556 -5.556 263 HA ILE 40 HA ILE 40 10.269 -8.389 -8.389 264 HB ILE 40 HB ILE 40 10.887 -7.399 -7.399 265 1HG1 ILE 40 2HG1 ILE 40 12.735 -7.811 -7.811 266 2HG1 ILE 40 1HG1 ILE 40 12.859 -8.755 -8.755 267 1HG2 ILE 40 1HG2 ILE 40 9.701 -9.980 -9.980 268 2HG2 ILE 40 3HG2 ILE 40 10.817 -9.997 -9.997 269 3HG2 ILE 40 2HG2 ILE 40 9.331 -9.050 -9.050 270 1HD1 ILE 40 2HD1 ILE 40 11.266 -10.009 -10.009 271 2HD1 ILE 40 1HD1 ILE 40 12.989 -9.842 -9.842 272 3HD1 ILE 40 3HD1 ILE 40 12.453 -10.729 -10.729 273 H ALA 41 H ALA 41 8.564 -5.756 -5.756 274 HA ALA 41 HA ALA 41 6.086 -7.193 -7.193 275 1HB ALA 41 3HB ALA 41 6.951 -4.610 -4.610 276 2HB ALA 41 2HB ALA 41 5.361 -5.354 -5.354 277 3HB ALA 41 1HB ALA 41 6.793 -6.181 -6.181 278 H ASP 42 H ASP 42 4.158 -5.578 -5.578 279 HA ASP 42 HA ASP 42 4.775 -3.678 -3.678 280 1HB ASP 42 2HB ASP 42 3.309 -6.219 -6.219 281 2HB ASP 42 1HB ASP 42 2.427 -4.833 -4.833 282 H CYS 43 H CYS 43 3.557 -3.973 -3.973 283 HA CYS 43 HA CYS 43 2.003 -2.774 -2.774 284 1HB CYS 43 2HB CYS 43 2.318 -1.053 -1.053 285 2HB CYS 43 1HB CYS 43 1.168 -0.619 -0.619 286 H CYS 44 H CYS 44 0.350 -4.323 -4.323 287 HA CYS 44 HA CYS 44 -1.647 -4.281 -4.281 288 1HB CYS 44 2HB CYS 44 -0.551 -6.364 -6.364 289 2HB CYS 44 1HB CYS 44 -2.141 -6.142 -6.142 290 H ARG 45 H ARG 45 -3.437 -3.047 -3.047 291 HA ARG 45 HA ARG 45 -4.080 -2.051 -2.051 292 1HB ARG 45 2HB ARG 45 -4.034 -0.460 -0.460 293 2HB ARG 45 1HB ARG 45 -5.322 -1.377 -1.377 294 1HG ARG 45 2HG ARG 45 -5.916 -0.645 -0.645 295 2HG ARG 45 1HG ARG 45 -5.724 0.741 0.741 296 1HD ARG 45 2HD ARG 45 -7.594 -1.611 -1.611 297 2HD ARG 45 1HD ARG 45 -8.056 0.051 0.051 298 HE ARG 45 HE ARG 45 -7.316 -0.969 -0.969 299 1HH1 ARG 45 1HH1 ARG 45 -6.285 2.472 2.472 300 2HH1 ARG 45 2HH1 ARG 45 -5.455 0.961 0.961 301 1HH2 ARG 45 1HH2 ARG 45 -9.225 1.326 1.326 302 2HH2 ARG 45 2HH2 ARG 45 -8.419 2.678 2.678 303 H LYS 46 H LYS 46 -5.793 -2.822 -2.822 304 HA LYS 46 HA LYS 46 -7.112 -5.233 -5.233 305 1HB LYS 46 2HB LYS 46 -6.967 -3.723 -3.723 306 2HB LYS 46 1HB LYS 46 -8.613 -3.360 -3.360 307 1HG LYS 46 2HG LYS 46 -8.583 -6.046 -6.046 308 2HG LYS 46 1HG LYS 46 -7.458 -5.912 -5.912 309 1HD LYS 46 2HD LYS 46 -9.204 -4.450 -4.450 310 2HD LYS 46 1HD LYS 46 -10.324 -4.950 -4.950 311 1HE LYS 46 2HE LYS 46 -10.767 -6.599 -6.599 312 2HE LYS 46 1HE LYS 46 -9.439 -7.373 -7.373 313 1HZ LYS 46 1HZ LYS 46 -8.746 -5.590 -5.590 314 2HZ LYS 46 3HZ LYS 46 -9.435 -7.084 -7.084 315 3HZ LYS 46 2HZ LYS 46 -8.003 -7.031 -7.031 316 H LYS 47 H LYS 47 -8.431 -5.472 -5.472 317 HA LYS 47 HA LYS 47 -9.658 -3.535 -3.535 318 1HB LYS 47 2HB LYS 47 -11.479 -5.332 -5.332 319 2HB LYS 47 1HB LYS 47 -9.811 -5.758 -5.758 320 1HG LYS 47 2HG LYS 47 -9.631 -7.228 -7.228 321 2HG LYS 47 1HG LYS 47 -10.717 -6.294 -6.294 322 1HD LYS 47 2HD LYS 47 -11.810 -7.645 -7.645 323 2HD LYS 47 1HD LYS 47 -11.525 -8.594 -8.594 324 1HE LYS 47 2HE LYS 47 -13.216 -7.577 -7.577 325 2HE LYS 47 1HE LYS 47 -12.920 -6.009 -6.009 326 1HZ LYS 47 3HZ LYS 47 -13.763 -7.624 -7.624 327 2HZ LYS 47 2HZ LYS 47 -14.769 -8.043 -8.043 328 3HZ LYS 47 1HZ LYS 47 -14.677 -6.428 -6.428 329 H LYS 48 H LYS 48 -10.705 -1.808 -1.808 330 HA LYS 48 HA LYS 48 -13.300 -2.324 -2.324 331 1HB LYS 48 2HB LYS 48 -12.829 -1.161 -1.161 332 2HB LYS 48 1HB LYS 48 -11.674 -2.482 -2.482 333 1HG LYS 48 2HG LYS 48 -10.176 -0.678 -0.678 334 2HG LYS 48 1HG LYS 48 -11.225 0.473 0.473 335 1HD LYS 48 2HD LYS 48 -9.884 -1.815 -1.815 336 2HD LYS 48 1HD LYS 48 -9.110 -0.241 -0.241 337 1HE LYS 48 2HE LYS 48 -11.517 0.577 0.577 338 2HE LYS 48 1HE LYS 48 -11.458 -1.008 -1.008 339 1HZ LYS 48 3HZ LYS 48 -8.965 0.020 0.020 340 2HZ LYS 48 2HZ LYS 48 -9.981 1.364 1.364 341 3HZ LYS 48 1HZ LYS 48 -10.211 -0.035 -0.035 342 1H NH2 49 1HT LYS 48 -13.156 0.498 0.498 343 2H NH2 49 2HT LYS 48 -13.281 1.527 1.527 Start of MODEL 9 1 1H ALA 1 2H ALA 1 2.830 -2.612 -2.612 2 2H ALA 1 1H ALA 1 4.059 -3.364 -3.364 3 3H ALA 1 3H ALA 1 3.094 -2.167 -2.167 4 HA ALA 1 HA ALA 1 4.969 -0.962 -0.962 5 1HB ALA 1 1HB ALA 1 5.279 -3.051 -3.051 6 2HB ALA 1 3HB ALA 1 5.789 -1.455 -1.455 7 3HB ALA 1 2HB ALA 1 6.513 -2.162 -2.162 8 H ALA 2 H ALA 2 3.736 0.899 0.899 9 HA ALA 2 HA ALA 2 1.721 1.564 1.564 10 1HB ALA 2 3HB ALA 2 3.936 3.394 3.394 11 2HB ALA 2 2HB ALA 2 2.407 3.936 3.936 12 3HB ALA 2 1HB ALA 2 2.421 3.060 3.060 13 H CYS 3 H CYS 3 1.725 1.324 1.324 14 HA CYS 3 HA CYS 3 4.166 2.215 2.215 15 1HB CYS 3 2HB CYS 3 4.050 -0.188 -0.188 16 2HB CYS 3 1HB CYS 3 2.329 -0.130 -0.130 17 H LYS 4 H LYS 4 0.872 2.697 2.697 18 HA LYS 4 HA LYS 4 -0.776 3.913 3.913 19 1HB LYS 4 2HB LYS 4 1.747 5.287 5.287 20 2HB LYS 4 1HB LYS 4 0.817 5.531 5.531 21 1HG LYS 4 2HG LYS 4 -1.169 6.104 6.104 22 2HG LYS 4 1HG LYS 4 -0.041 6.133 6.133 23 1HD LYS 4 2HD LYS 4 -0.450 8.391 8.391 24 2HD LYS 4 1HD LYS 4 1.246 7.906 7.906 25 1HE LYS 4 2HE LYS 4 -0.214 7.017 7.017 26 2HE LYS 4 1HE LYS 4 -0.088 8.768 8.768 27 1HZ LYS 4 2HZ LYS 4 2.322 8.453 8.453 28 2HZ LYS 4 1HZ LYS 4 2.136 6.805 6.805 29 3HZ LYS 4 3HZ LYS 4 1.820 7.979 7.979 30 H CYS 5 H CYS 5 -1.106 4.820 4.820 31 HA CYS 5 HA CYS 5 -0.233 2.667 2.667 32 1HB CYS 5 2HB CYS 5 -3.064 3.388 3.388 33 2HB CYS 5 1HB CYS 5 -2.694 2.736 2.736 34 H ASP 6 H ASP 6 -0.638 3.291 3.291 35 HA ASP 6 HA ASP 6 0.138 6.022 6.022 36 1HB ASP 6 2HB ASP 6 0.770 4.219 4.219 37 2HB ASP 6 1HB ASP 6 -0.928 3.921 3.921 38 H ASP 7 H ASP 7 -2.872 4.625 4.625 39 HA ASP 7 HA ASP 7 -4.392 6.648 6.648 40 1HB ASP 7 2HB ASP 7 -5.076 4.157 4.157 41 2HB ASP 7 1HB ASP 7 -6.325 5.389 5.389 42 H GLU 8 H GLU 8 -3.001 6.259 6.259 43 HA GLU 8 HA GLU 8 -4.925 7.766 7.766 44 1HB GLU 8 2HB GLU 8 -1.955 7.465 7.465 45 2HB GLU 8 1HB GLU 8 -3.208 7.851 7.851 46 1HG GLU 8 2HG GLU 8 -3.009 5.265 5.265 47 2HG GLU 8 1HG GLU 8 -2.583 5.465 5.465 48 H GLY 9 H GLY 9 -1.587 8.792 8.792 49 1HA GLY 9 2HA GLY 9 -2.057 11.064 11.064 50 2HA GLY 9 1HA GLY 9 -2.348 11.593 11.593 51 HA PRO 10 HA PRO 10 2.231 11.775 11.775 52 1HB PRO 10 2HB PRO 10 2.448 14.500 14.500 53 2HB PRO 10 1HB PRO 10 2.098 13.647 13.647 54 1HG PRO 10 2HG PRO 10 0.287 15.251 15.251 55 2HG PRO 10 1HG PRO 10 0.202 14.933 14.933 56 1HD PRO 10 2HD PRO 10 -1.347 13.672 13.672 57 2HD PRO 10 1HD PRO 10 -1.214 13.163 13.163 58 H ASP 11 H ASP 11 1.501 14.667 14.667 59 HA ASP 11 HA ASP 11 3.186 14.169 14.169 60 1HB ASP 11 2HB ASP 11 0.817 15.866 15.866 61 2HB ASP 11 1HB ASP 11 1.110 15.477 15.477 62 H ILE 12 H ILE 12 3.190 12.675 12.675 63 HA ILE 12 HA ILE 12 1.160 10.655 10.655 64 HB ILE 12 HB ILE 12 2.444 9.732 9.732 65 1HG1 ILE 12 2HG1 ILE 12 2.398 11.823 11.823 66 2HG1 ILE 12 1HG1 ILE 12 3.965 11.012 11.012 67 1HG2 ILE 12 1HG2 ILE 12 3.703 10.722 10.722 68 2HG2 ILE 12 3HG2 ILE 12 4.821 11.043 11.043 69 3HG2 ILE 12 2HG2 ILE 12 4.255 9.400 9.400 70 1HD1 ILE 12 3HD1 ILE 12 4.597 12.573 12.573 71 2HD1 ILE 12 2HD1 ILE 12 3.156 13.500 13.500 72 3HD1 ILE 12 1HD1 ILE 12 4.459 13.315 13.315 73 H ARG 13 H ARG 13 1.228 13.837 13.837 74 HA ARG 13 HA ARG 13 -0.500 13.284 13.284 75 1HB ARG 13 2HB ARG 13 0.210 16.000 16.000 76 2HB ARG 13 1HB ARG 13 -0.276 15.599 15.599 77 1HG ARG 13 2HG ARG 13 1.827 14.155 14.155 78 2HG ARG 13 1HG ARG 13 2.334 14.930 14.930 79 1HD ARG 13 2HD ARG 13 1.488 17.027 17.027 80 2HD ARG 13 1HD ARG 13 2.446 15.958 15.958 81 HE ARG 13 HE ARG 13 3.506 16.992 16.992 82 1HH1 ARG 13 2HH1 ARG 13 3.602 17.861 17.861 83 2HH1 ARG 13 1HH1 ARG 13 5.307 17.657 17.657 84 1HH2 ARG 13 1HH2 ARG 13 5.777 16.053 16.053 85 2HH2 ARG 13 2HH2 ARG 13 6.539 16.633 16.633 86 H THR 14 H THR 14 -1.109 13.097 13.097 87 HA THR 14 HA THR 14 -3.720 14.541 14.541 88 HB THR 14 HB THR 14 -3.670 14.854 14.854 89 HG1 THR 14 HG1 THR 14 -2.266 13.838 13.838 90 1HG2 THR 14 2HG2 THR 14 -1.710 15.916 15.916 91 2HG2 THR 14 1HG2 THR 14 -0.937 15.665 15.665 92 3HG2 THR 14 3HG2 THR 14 -2.385 16.664 16.664 93 H ALA 15 H ALA 15 -2.527 11.591 11.591 94 HA ALA 15 HA ALA 15 -4.954 10.314 10.314 95 1HB ALA 15 3HB ALA 15 -2.087 9.479 9.479 96 2HB ALA 15 2HB ALA 15 -3.418 8.329 8.329 97 3HB ALA 15 1HB ALA 15 -3.353 9.739 9.739 98 HA PRO 16 HA PRO 16 -4.970 8.272 8.272 99 1HB PRO 16 2HB PRO 16 -6.642 6.213 6.213 100 2HB PRO 16 1HB PRO 16 -7.190 7.884 7.884 101 1HG PRO 16 2HG PRO 16 -6.856 6.306 6.306 102 2HG PRO 16 1HG PRO 16 -7.907 7.692 7.692 103 1HD PRO 16 2HD PRO 16 -5.426 7.723 7.723 104 2HD PRO 16 1HD PRO 16 -6.380 9.137 9.137 105 H LEU 17 H LEU 17 -2.945 7.347 7.347 106 HA LEU 17 HA LEU 17 -1.521 5.526 5.526 107 1HB LEU 17 2HB LEU 17 -1.814 5.942 5.942 108 2HB LEU 17 1HB LEU 17 -1.099 4.402 4.402 109 HG LEU 17 HG LEU 17 0.483 5.700 5.700 110 1HD1 LEU 17 2HD1 LEU 17 -1.270 7.816 7.816 111 2HD1 LEU 17 1HD1 LEU 17 0.296 8.178 8.178 112 3HD1 LEU 17 3HD1 LEU 17 0.171 7.908 7.908 113 1HD2 LEU 17 3HD2 LEU 17 0.668 5.066 5.066 114 2HD2 LEU 17 2HD2 LEU 17 1.988 5.774 5.774 115 3HD2 LEU 17 1HD2 LEU 17 0.954 6.805 6.805 116 H THR 18 H THR 18 -3.636 4.558 4.558 117 HA THR 18 HA THR 18 -4.682 2.259 2.259 118 HB THR 18 HB THR 18 -6.248 1.992 1.992 119 HG1 THR 18 HG1 THR 18 -6.003 3.086 3.086 120 1HG2 THR 18 2HG2 THR 18 -5.871 4.494 4.494 121 2HG2 THR 18 1HG2 THR 18 -6.723 4.739 4.739 122 3HG2 THR 18 3HG2 THR 18 -7.359 3.607 3.607 123 H GLY 19 H GLY 19 -1.864 2.606 2.606 124 1HA GLY 19 2HA GLY 19 -1.921 0.179 0.179 125 2HA GLY 19 1HA GLY 19 -0.592 1.336 1.336 126 H THR 20 H THR 20 -0.800 -1.685 -1.685 127 HA THR 20 HA THR 20 0.726 -1.608 -1.608 128 HB THR 20 HB THR 20 -1.049 -3.957 -3.957 129 HG1 THR 20 HG1 THR 20 -1.865 -1.373 -1.373 130 1HG2 THR 20 3HG2 THR 20 0.537 -3.905 -3.905 131 2HG2 THR 20 2HG2 THR 20 -0.229 -2.433 -2.433 132 3HG2 THR 20 1HG2 THR 20 -1.132 -3.947 -3.947 133 H VAL 21 H VAL 21 2.391 -3.182 -3.182 134 HA VAL 21 HA VAL 21 3.112 -4.346 -4.346 135 HB VAL 21 HB VAL 21 4.751 -4.195 -4.195 136 1HG1 VAL 21 2HG1 VAL 21 5.193 -5.214 -5.214 137 2HG1 VAL 21 1HG1 VAL 21 6.511 -4.272 -4.272 138 3HG1 VAL 21 3HG1 VAL 21 5.930 -5.721 -5.721 139 1HG2 VAL 21 1HG2 VAL 21 4.028 -1.965 -1.965 140 2HG2 VAL 21 3HG2 VAL 21 5.772 -2.216 -2.216 141 3HG2 VAL 21 2HG2 VAL 21 4.917 -2.409 -2.409 142 H ASP 22 H ASP 22 3.473 -6.581 -6.581 143 HA ASP 22 HA ASP 22 2.684 -8.299 -8.299 144 1HB ASP 22 2HB ASP 22 1.597 -8.188 -8.188 145 2HB ASP 22 1HB ASP 22 1.864 -9.799 -9.799 146 H LEU 23 H LEU 23 4.962 -8.668 -8.668 147 HA LEU 23 HA LEU 23 6.916 -9.424 -9.424 148 1HB LEU 23 2HB LEU 23 6.507 -9.705 -9.705 149 2HB LEU 23 1HB LEU 23 7.284 -11.148 -11.148 150 HG LEU 23 HG LEU 23 8.963 -9.460 -9.460 151 1HD1 LEU 23 3HD1 LEU 23 8.727 -10.765 -10.765 152 2HD1 LEU 23 2HD1 LEU 23 9.351 -9.151 -9.151 153 3HD1 LEU 23 1HD1 LEU 23 10.207 -10.208 -10.208 154 1HD2 LEU 23 2HD2 LEU 23 7.375 -7.517 -7.517 155 2HD2 LEU 23 1HD2 LEU 23 9.039 -7.294 -7.294 156 3HD2 LEU 23 3HD2 LEU 23 7.787 -7.725 -7.725 157 H GLY 24 H GLY 24 6.888 -11.006 -11.006 158 1HA GLY 24 2HA GLY 24 6.901 -13.524 -13.524 159 2HA GLY 24 1HA GLY 24 5.370 -13.510 -13.510 160 H SER 25 H SER 25 3.648 -12.036 -12.036 161 HA SER 25 HA SER 25 3.723 -11.292 -11.292 162 1HB SER 25 2HB SER 25 4.044 -13.440 -13.440 163 2HB SER 25 1HB SER 25 3.163 -14.196 -14.196 164 HG SER 25 HG SER 25 1.439 -14.075 -14.075 165 H CYS 26 H CYS 26 1.785 -10.287 -10.287 166 HA CYS 26 HA CYS 26 -0.073 -9.593 -9.593 167 1HB CYS 26 2HB CYS 26 0.173 -8.681 -8.681 168 2HB CYS 26 1HB CYS 26 -0.897 -9.997 -9.997 169 H ASN 27 H ASN 27 -2.144 -10.400 -10.400 170 HA ASN 27 HA ASN 27 -2.723 -13.191 -13.191 171 1HB ASN 27 2HB ASN 27 -2.528 -12.053 -12.053 172 2HB ASN 27 1HB ASN 27 -3.700 -13.335 -13.335 173 1HD2 ASN 27 2HD2 ASN 27 -0.906 -15.447 -15.447 174 2HD2 ASN 27 1HD2 ASN 27 -2.305 -14.745 -14.745 175 H ALA 28 H ALA 28 -5.070 -13.781 -13.781 176 HA ALA 28 HA ALA 28 -6.854 -12.043 -12.043 177 1HB ALA 28 1HB ALA 28 -7.496 -14.069 -14.069 178 2HB ALA 28 3HB ALA 28 -8.664 -13.372 -13.372 179 3HB ALA 28 2HB ALA 28 -7.373 -14.410 -14.410 180 H GLY 29 H GLY 29 -8.749 -10.873 -10.873 181 1HA GLY 29 2HA GLY 29 -9.681 -9.395 -9.395 182 2HA GLY 29 1HA GLY 29 -8.511 -9.990 -9.990 183 H TRP 30 H TRP 30 -6.905 -9.140 -9.140 184 HA TRP 30 HA TRP 30 -6.441 -6.353 -6.353 185 1HB TRP 30 2HB TRP 30 -4.390 -8.451 -8.451 186 2HB TRP 30 1HB TRP 30 -4.007 -6.731 -6.731 187 HD1 TRP 30 HD1 TRP 30 -5.013 -9.667 -9.667 188 HE1 TRP 30 HE1 TRP 30 -4.531 -9.051 -9.051 189 HE3 TRP 30 HE3 TRP 30 -3.736 -4.754 -4.754 190 HZ2 TRP 30 HZ2 TRP 30 -3.712 -6.773 -6.773 191 HZ3 TRP 30 HZ3 TRP 30 -3.109 -3.387 -3.387 192 HH2 TRP 30 HH2 TRP 30 -3.096 -4.388 -4.388 193 H GLU 31 H GLU 31 -5.274 -5.046 -5.046 194 HA GLU 31 HA GLU 31 -5.945 -6.017 -6.017 195 1HB GLU 31 2HB GLU 31 -7.022 -3.580 -3.580 196 2HB GLU 31 1HB GLU 31 -6.725 -3.517 -3.517 197 1HG GLU 31 2HG GLU 31 -8.081 -5.978 -5.978 198 2HG GLU 31 1HG GLU 31 -9.007 -4.538 -4.538 199 H LYS 32 H LYS 32 -3.757 -6.155 -6.155 200 HA LYS 32 HA LYS 32 -1.630 -4.517 -4.517 201 1HB LYS 32 2HB LYS 32 -1.241 -6.419 -6.419 202 2HB LYS 32 1HB LYS 32 -2.293 -5.770 -5.770 203 1HG LYS 32 2HG LYS 32 -0.757 -3.980 -3.980 204 2HG LYS 32 1HG LYS 32 0.220 -4.369 -4.369 205 1HD LYS 32 2HD LYS 32 1.464 -5.714 -5.714 206 2HD LYS 32 1HD LYS 32 0.054 -6.759 -6.759 207 1HE LYS 32 2HE LYS 32 -0.708 -5.345 -5.345 208 2HE LYS 32 1HE LYS 32 0.779 -4.407 -4.407 209 1HZ LYS 32 2HZ LYS 32 2.008 -6.527 -6.527 210 2HZ LYS 32 1HZ LYS 32 0.531 -7.292 -7.292 211 3HZ LYS 32 3HZ LYS 32 1.106 -6.061 -6.061 212 H CYS 33 H CYS 33 -1.453 -2.335 -2.335 213 HA CYS 33 HA CYS 33 -2.940 -0.860 -0.860 214 1HB CYS 33 2HB CYS 33 -2.641 1.121 1.121 215 2HB CYS 33 1HB CYS 33 -3.618 -0.174 -0.174 216 H ALA 34 H ALA 34 0.136 -1.909 -1.909 217 HA ALA 34 HA ALA 34 1.336 0.160 0.160 218 1HB ALA 34 1HB ALA 34 1.769 0.448 0.448 219 2HB ALA 34 3HB ALA 34 2.887 -0.897 -0.897 220 3HB ALA 34 2HB ALA 34 3.117 0.603 0.603 221 H SER 35 H SER 35 2.419 -0.816 -0.816 222 HA SER 35 HA SER 35 2.544 -3.534 -3.534 223 1HB SER 35 2HB SER 35 4.937 -1.889 -1.889 224 2HB SER 35 1HB SER 35 4.037 -3.051 -3.051 225 HG SER 35 HG SER 35 2.273 -1.485 -1.485 226 H TYR 36 H TYR 36 4.770 -1.628 -1.628 227 HA TYR 36 HA TYR 36 5.771 -4.155 -4.155 228 1HB TYR 36 2HB TYR 36 7.256 -3.071 -3.071 229 2HB TYR 36 1HB TYR 36 7.860 -2.126 -2.126 230 HD1 TYR 36 HD2 TYR 36 7.208 -4.445 -4.445 231 HD2 TYR 36 HD1 TYR 36 9.407 -4.243 -4.243 232 HE1 TYR 36 HE2 TYR 36 8.595 -6.371 -6.371 233 HE2 TYR 36 HE1 TYR 36 10.793 -6.169 -6.169 234 HH TYR 36 HH TYR 36 11.439 -7.142 -7.142 235 H TYR 37 H TYR 37 7.959 -2.537 -2.537 236 HA TYR 37 HA TYR 37 6.799 -0.357 -0.357 237 1HB TYR 37 2HB TYR 37 5.350 -2.046 -2.046 238 2HB TYR 37 1HB TYR 37 6.737 -3.066 -3.066 239 HD1 TYR 37 HD2 TYR 37 6.464 0.637 0.637 240 HD2 TYR 37 HD1 TYR 37 6.714 -3.137 -3.137 241 HE1 TYR 37 HE2 TYR 37 6.755 1.821 1.821 242 HE2 TYR 37 HE1 TYR 37 7.005 -1.954 -1.954 243 HH TYR 37 HH TYR 37 6.369 0.373 0.373 244 H THR 38 H THR 38 8.526 -2.804 -2.804 245 HA THR 38 HA THR 38 10.948 -1.067 -1.067 246 HB THR 38 HB THR 38 9.996 -1.410 -1.410 247 HG1 THR 38 HG1 THR 38 12.293 -3.008 -3.008 248 1HG2 THR 38 3HG2 THR 38 9.543 -4.013 -4.013 249 2HG2 THR 38 2HG2 THR 38 10.753 -4.187 -4.187 250 3HG2 THR 38 1HG2 THR 38 9.210 -3.409 -3.409 251 H ILE 39 H ILE 39 13.011 -2.573 -2.573 252 HA ILE 39 HA ILE 39 13.226 -4.331 -4.331 253 HB ILE 39 HB ILE 39 15.087 -3.694 -3.694 254 1HG1 ILE 39 2HG1 ILE 39 15.961 -3.143 -3.143 255 2HG1 ILE 39 1HG1 ILE 39 14.427 -2.348 -2.348 256 1HG2 ILE 39 1HG2 ILE 39 15.440 -5.577 -5.577 257 2HG2 ILE 39 3HG2 ILE 39 16.803 -4.898 -4.898 258 3HG2 ILE 39 2HG2 ILE 39 15.641 -5.938 -5.938 259 1HD1 ILE 39 1HD1 ILE 39 15.426 -1.420 -1.420 260 2HD1 ILE 39 3HD1 ILE 39 16.969 -2.151 -2.151 261 3HD1 ILE 39 2HD1 ILE 39 16.277 -0.879 -0.879 262 H ILE 40 H ILE 40 12.052 -4.786 -4.786 263 HA ILE 40 HA ILE 40 12.191 -7.729 -7.729 264 HB ILE 40 HB ILE 40 13.929 -6.643 -6.643 265 1HG1 ILE 40 2HG1 ILE 40 13.886 -8.995 -8.995 266 2HG1 ILE 40 1HG1 ILE 40 13.664 -8.772 -8.772 267 1HG2 ILE 40 2HG2 ILE 40 11.783 -5.646 -5.646 268 2HG2 ILE 40 1HG2 ILE 40 11.760 -7.235 -7.235 269 3HG2 ILE 40 3HG2 ILE 40 13.176 -6.196 -6.196 270 1HD1 ILE 40 1HD1 ILE 40 11.376 -9.115 -9.115 271 2HD1 ILE 40 3HD1 ILE 40 12.079 -10.439 -10.439 272 3HD1 ILE 40 2HD1 ILE 40 11.279 -9.106 -9.106 273 H ALA 41 H ALA 41 10.021 -5.848 -5.848 274 HA ALA 41 HA ALA 41 7.911 -7.248 -7.248 275 1HB ALA 41 1HB ALA 41 9.102 -5.364 -5.364 276 2HB ALA 41 3HB ALA 41 7.696 -4.514 -4.514 277 3HB ALA 41 2HB ALA 41 7.489 -6.046 -6.046 278 H ASP 42 H ASP 42 5.767 -6.292 -6.292 279 HA ASP 42 HA ASP 42 5.954 -4.546 -4.546 280 1HB ASP 42 2HB ASP 42 4.845 -7.090 -7.090 281 2HB ASP 42 1HB ASP 42 3.449 -6.016 -6.016 282 H CYS 43 H CYS 43 3.026 -4.208 -4.208 283 HA CYS 43 HA CYS 43 2.457 -2.806 -2.806 284 1HB CYS 43 2HB CYS 43 3.716 -1.262 -1.262 285 2HB CYS 43 1HB CYS 43 2.175 -1.238 -1.238 286 H CYS 44 H CYS 44 0.558 -3.900 -3.900 287 HA CYS 44 HA CYS 44 -1.468 -3.889 -3.889 288 1HB CYS 44 2HB CYS 44 -0.561 -5.987 -5.987 289 2HB CYS 44 1HB CYS 44 -2.309 -5.763 -5.763 290 H ARG 45 H ARG 45 -3.444 -2.960 -2.960 291 HA ARG 45 HA ARG 45 -3.689 -1.605 -1.605 292 1HB ARG 45 2HB ARG 45 -4.137 -0.615 -0.615 293 2HB ARG 45 1HB ARG 45 -5.740 -1.290 -1.290 294 1HG ARG 45 2HG ARG 45 -5.469 -0.093 -0.093 295 2HG ARG 45 1HG ARG 45 -4.315 0.906 0.906 296 1HD ARG 45 2HD ARG 45 -6.976 0.386 0.386 297 2HD ARG 45 1HD ARG 45 -6.901 1.537 1.537 298 HE ARG 45 HE ARG 45 -4.996 2.609 2.609 299 1HH1 ARG 45 2HH1 ARG 45 -5.872 0.521 0.521 300 2HH1 ARG 45 1HH1 ARG 45 -6.777 1.557 1.557 301 1HH2 ARG 45 1HH2 ARG 45 -6.991 4.146 4.146 302 2HH2 ARG 45 2HH2 ARG 45 -7.410 3.609 3.609 303 H LYS 46 H LYS 46 -4.790 -2.666 -2.666 304 HA LYS 46 HA LYS 46 -6.244 -5.046 -5.046 305 1HB LYS 46 2HB LYS 46 -5.486 -3.813 -3.813 306 2HB LYS 46 1HB LYS 46 -7.034 -2.973 -2.973 307 1HG LYS 46 2HG LYS 46 -7.845 -5.540 -5.540 308 2HG LYS 46 1HG LYS 46 -6.465 -5.800 -5.800 309 1HD LYS 46 2HD LYS 46 -7.398 -4.167 -4.167 310 2HD LYS 46 1HD LYS 46 -8.784 -3.920 -3.920 311 1HE LYS 46 2HE LYS 46 -9.749 -5.905 -5.905 312 2HE LYS 46 1HE LYS 46 -8.201 -6.741 -6.741 313 1HZ LYS 46 1HZ LYS 46 -9.092 -4.740 -4.740 314 2HZ LYS 46 3HZ LYS 46 -9.407 -6.399 -6.399 315 3HZ LYS 46 2HZ LYS 46 -7.803 -5.840 -5.840 316 H LYS 47 H LYS 47 -7.630 -4.900 -4.900 317 HA LYS 47 HA LYS 47 -9.556 -4.266 -4.266 318 1HB LYS 47 2HB LYS 47 -10.435 -4.424 -4.424 319 2HB LYS 47 1HB LYS 47 -11.583 -4.052 -4.052 320 1HG LYS 47 2HG LYS 47 -10.615 -6.152 -6.152 321 2HG LYS 47 1HG LYS 47 -9.973 -6.565 -6.565 322 1HD LYS 47 2HD LYS 47 -12.002 -7.539 -7.539 323 2HD LYS 47 1HD LYS 47 -12.555 -5.890 -5.890 324 1HE LYS 47 2HE LYS 47 -13.195 -5.649 -5.649 325 2HE LYS 47 1HE LYS 47 -12.554 -7.251 -7.251 326 1HZ LYS 47 3HZ LYS 47 -14.207 -7.802 -7.802 327 2HZ LYS 47 2HZ LYS 47 -15.029 -6.497 -6.497 328 3HZ LYS 47 1HZ LYS 47 -14.659 -7.878 -7.878 329 H LYS 48 H LYS 48 -8.955 -2.219 -2.219 330 HA LYS 48 HA LYS 48 -8.791 0.218 0.218 331 1HB LYS 48 2HB LYS 48 -8.158 0.092 0.092 332 2HB LYS 48 1HB LYS 48 -9.799 -0.350 -0.350 333 1HG LYS 48 2HG LYS 48 -9.652 2.143 2.143 334 2HG LYS 48 1HG LYS 48 -8.806 2.219 2.219 335 1HD LYS 48 2HD LYS 48 -10.755 1.715 1.715 336 2HD LYS 48 1HD LYS 48 -11.592 1.084 1.084 337 1HE LYS 48 2HE LYS 48 -12.581 3.165 3.165 338 2HE LYS 48 1HE LYS 48 -11.177 3.573 3.573 339 1HZ LYS 48 1HZ LYS 48 -11.220 3.770 3.770 340 2HZ LYS 48 3HZ LYS 48 -11.558 5.073 5.073 341 3HZ LYS 48 2HZ LYS 48 -10.021 4.350 4.350 342 1H NH2 49 1HT LYS 48 -10.333 1.414 1.414 343 2H NH2 49 2HT LYS 48 -12.013 1.265 1.265 Start of MODEL 10 1 1H ALA 1 2H ALA 1 2.681 -2.798 -2.798 2 2H ALA 1 1H ALA 1 4.039 -3.815 -3.815 3 3H ALA 1 3H ALA 1 3.405 -3.124 -3.124 4 HA ALA 1 HA ALA 1 4.666 -1.337 -1.337 5 1HB ALA 1 1HB ALA 1 5.652 -3.175 -3.175 6 2HB ALA 1 3HB ALA 1 6.143 -1.490 -1.490 7 3HB ALA 1 2HB ALA 1 6.536 -2.375 -2.375 8 H ALA 2 H ALA 2 3.845 0.636 0.636 9 HA ALA 2 HA ALA 2 1.866 1.252 1.252 10 1HB ALA 2 3HB ALA 2 2.854 2.811 2.811 11 2HB ALA 2 2HB ALA 2 4.183 3.111 3.111 12 3HB ALA 2 1HB ALA 2 2.536 3.566 3.566 13 H CYS 3 H CYS 3 2.090 2.566 2.566 14 HA CYS 3 HA CYS 3 4.494 2.423 2.423 15 1HB CYS 3 2HB CYS 3 4.128 0.044 0.044 16 2HB CYS 3 1HB CYS 3 2.417 0.265 0.265 17 H LYS 4 H LYS 4 0.931 2.241 2.241 18 HA LYS 4 HA LYS 4 -0.547 3.698 3.698 19 1HB LYS 4 2HB LYS 4 1.792 5.291 5.291 20 2HB LYS 4 1HB LYS 4 1.177 5.678 5.678 21 1HG LYS 4 2HG LYS 4 -0.672 6.684 6.684 22 2HG LYS 4 1HG LYS 4 -0.950 5.388 5.388 23 1HD LYS 4 2HD LYS 4 -0.451 7.559 7.559 24 2HD LYS 4 1HD LYS 4 0.749 6.323 6.323 25 1HE LYS 4 2HE LYS 4 1.752 7.479 7.479 26 2HE LYS 4 1HE LYS 4 1.078 8.854 8.854 27 1HZ LYS 4 2HZ LYS 4 2.790 6.853 6.853 28 2HZ LYS 4 1HZ LYS 4 3.457 8.183 8.183 29 3HZ LYS 4 3HZ LYS 4 2.419 8.435 8.435 30 H CYS 5 H CYS 5 -1.307 3.716 3.716 31 HA CYS 5 HA CYS 5 0.526 2.508 2.508 32 1HB CYS 5 2HB CYS 5 -2.452 2.841 2.841 33 2HB CYS 5 1HB CYS 5 -1.385 1.662 1.662 34 H ASP 6 H ASP 6 -0.021 3.300 3.300 35 HA ASP 6 HA ASP 6 0.530 6.124 6.124 36 1HB ASP 6 2HB ASP 6 0.468 3.911 3.911 37 2HB ASP 6 1HB ASP 6 -0.470 5.236 5.236 38 H ASP 7 H ASP 7 -2.380 4.341 4.341 39 HA ASP 7 HA ASP 7 -4.086 6.342 6.342 40 1HB ASP 7 2HB ASP 7 -5.931 4.979 4.979 41 2HB ASP 7 1HB ASP 7 -4.900 4.083 4.083 42 H GLU 8 H GLU 8 -2.603 5.947 5.947 43 HA GLU 8 HA GLU 8 -4.315 8.153 8.153 44 1HB GLU 8 2HB GLU 8 -3.133 5.862 5.862 45 2HB GLU 8 1HB GLU 8 -4.136 7.167 7.167 46 1HG GLU 8 2HG GLU 8 -5.480 5.965 5.965 47 2HG GLU 8 1HG GLU 8 -5.001 4.697 4.697 48 H GLY 9 H GLY 9 -1.754 8.305 8.305 49 1HA GLY 9 2HA GLY 9 0.344 8.721 8.721 50 2HA GLY 9 1HA GLY 9 0.414 9.193 9.193 51 HA PRO 10 HA PRO 10 -0.217 13.351 13.351 52 1HB PRO 10 2HB PRO 10 -0.867 14.398 14.398 53 2HB PRO 10 1HB PRO 10 0.776 13.916 13.916 54 1HG PRO 10 2HG PRO 10 -1.148 12.573 12.573 55 2HG PRO 10 1HG PRO 10 0.620 12.529 12.529 56 1HD PRO 10 2HD PRO 10 -1.108 10.509 10.509 57 2HD PRO 10 1HD PRO 10 0.650 10.608 10.608 58 H ASP 11 H ASP 11 -2.342 12.227 12.227 59 HA ASP 11 HA ASP 11 -4.826 12.932 12.932 60 1HB ASP 11 2HB ASP 11 -4.105 11.536 11.536 61 2HB ASP 11 1HB ASP 11 -5.715 12.245 12.245 62 H ILE 12 H ILE 12 -4.820 15.208 15.208 63 HA ILE 12 HA ILE 12 -5.051 17.411 17.411 64 HB ILE 12 HB ILE 12 -6.396 15.820 15.820 65 1HG1 ILE 12 2HG1 ILE 12 -7.449 15.854 15.854 66 2HG1 ILE 12 1HG1 ILE 12 -8.425 16.765 16.765 67 1HG2 ILE 12 2HG2 ILE 12 -5.578 18.593 18.593 68 2HG2 ILE 12 1HG2 ILE 12 -7.336 18.459 18.459 69 3HG2 ILE 12 3HG2 ILE 12 -6.364 17.625 17.625 70 1HD1 ILE 12 1HD1 ILE 12 -7.115 18.836 18.836 71 2HD1 ILE 12 3HD1 ILE 12 -6.588 17.833 17.833 72 3HD1 ILE 12 2HD1 ILE 12 -8.305 18.166 18.166 73 H ARG 13 H ARG 13 -4.829 16.272 16.272 74 HA ARG 13 HA ARG 13 -2.480 17.979 17.979 75 1HB ARG 13 2HB ARG 13 -4.152 16.239 16.239 76 2HB ARG 13 1HB ARG 13 -2.724 17.112 17.112 77 1HG ARG 13 2HG ARG 13 -5.115 18.397 18.397 78 2HG ARG 13 1HG ARG 13 -4.822 18.397 18.397 79 1HD ARG 13 2HD ARG 13 -3.064 19.642 19.642 80 2HD ARG 13 1HD ARG 13 -4.009 20.496 20.496 81 HE ARG 13 HE ARG 13 -1.502 18.994 18.994 82 1HH1 ARG 13 2HH1 ARG 13 -3.848 18.866 18.866 83 2HH1 ARG 13 1HH1 ARG 13 -3.303 20.069 20.069 84 1HH2 ARG 13 1HH2 ARG 13 -0.936 21.391 21.391 85 2HH2 ARG 13 2HH2 ARG 13 -1.655 21.499 21.499 86 H THR 14 H THR 14 -3.116 14.574 14.574 87 HA THR 14 HA THR 14 -0.498 13.806 13.806 88 HB THR 14 HB THR 14 0.394 14.210 14.210 89 HG1 THR 14 HG1 THR 14 -0.105 12.086 12.086 90 1HG2 THR 14 1HG2 THR 14 -2.425 13.800 13.800 91 2HG2 THR 14 3HG2 THR 14 -1.133 13.552 13.552 92 3HG2 THR 14 2HG2 THR 14 -1.307 15.113 15.113 93 H ALA 15 H ALA 15 -2.152 11.966 11.966 94 HA ALA 15 HA ALA 15 -4.036 10.507 10.507 95 1HB ALA 15 2HB ALA 15 -1.226 9.699 9.699 96 2HB ALA 15 1HB ALA 15 -2.440 8.430 8.430 97 3HB ALA 15 3HB ALA 15 -2.653 9.704 9.704 98 HA PRO 16 HA PRO 16 -4.071 8.593 8.593 99 1HB PRO 16 2HB PRO 16 -6.027 6.758 6.758 100 2HB PRO 16 1HB PRO 16 -6.347 8.484 8.484 101 1HG PRO 16 2HG PRO 16 -6.359 6.874 6.874 102 2HG PRO 16 1HG PRO 16 -7.228 8.368 8.368 103 1HD PRO 16 2HD PRO 16 -4.871 8.137 8.137 104 2HD PRO 16 1HD PRO 16 -5.601 9.647 9.647 105 H LEU 17 H LEU 17 -2.533 7.316 7.316 106 HA LEU 17 HA LEU 17 -1.146 5.463 5.463 107 1HB LEU 17 2HB LEU 17 -1.654 5.602 5.602 108 2HB LEU 17 1HB LEU 17 -1.132 4.027 4.027 109 HG LEU 17 HG LEU 17 0.794 5.117 5.117 110 1HD1 LEU 17 1HD1 LEU 17 -0.580 7.386 7.386 111 2HD1 LEU 17 3HD1 LEU 17 0.258 7.612 7.612 112 3HD1 LEU 17 2HD1 LEU 17 1.183 7.404 7.404 113 1HD2 LEU 17 3HD2 LEU 17 0.813 4.262 4.262 114 2HD2 LEU 17 2HD2 LEU 17 2.103 5.371 5.371 115 3HD2 LEU 17 1HD2 LEU 17 0.727 5.959 5.959 116 H THR 18 H THR 18 -2.954 4.715 4.715 117 HA THR 18 HA THR 18 -4.642 2.580 2.580 118 HB THR 18 HB THR 18 -5.967 2.719 2.719 119 HG1 THR 18 HG1 THR 18 -3.589 3.691 3.691 120 1HG2 THR 18 1HG2 THR 18 -5.551 4.926 4.926 121 2HG2 THR 18 3HG2 THR 18 -5.108 5.557 5.557 122 3HG2 THR 18 2HG2 THR 18 -6.712 4.871 4.871 123 H GLY 19 H GLY 19 -1.593 2.594 2.594 124 1HA GLY 19 2HA GLY 19 -1.733 0.123 0.123 125 2HA GLY 19 1HA GLY 19 -0.334 1.196 1.196 126 H THR 20 H THR 20 -0.478 -1.708 -1.708 127 HA THR 20 HA THR 20 0.731 -1.558 -1.558 128 HB THR 20 HB THR 20 -0.955 -3.943 -3.943 129 HG1 THR 20 HG1 THR 20 -1.882 -1.360 -1.360 130 1HG2 THR 20 1HG2 THR 20 -0.141 -2.375 -2.375 131 2HG2 THR 20 3HG2 THR 20 -1.398 -3.611 -3.611 132 3HG2 THR 20 2HG2 THR 20 0.247 -4.048 -4.048 133 H VAL 21 H VAL 21 2.573 -2.797 -2.797 134 HA VAL 21 HA VAL 21 3.724 -3.908 -3.908 135 HB VAL 21 HB VAL 21 4.483 -4.079 -4.079 136 1HG1 VAL 21 2HG1 VAL 21 5.486 -5.595 -5.595 137 2HG1 VAL 21 1HG1 VAL 21 6.735 -4.798 -4.798 138 3HG1 VAL 21 3HG1 VAL 21 5.637 -5.947 -5.947 139 1HG2 VAL 21 3HG2 VAL 21 5.077 -2.326 -2.326 140 2HG2 VAL 21 2HG2 VAL 21 5.185 -1.990 -1.990 141 3HG2 VAL 21 1HG2 VAL 21 6.499 -2.836 -2.836 142 H ASP 22 H ASP 22 3.856 -6.047 -6.047 143 HA ASP 22 HA ASP 22 2.593 -8.124 -8.124 144 1HB ASP 22 2HB ASP 22 1.407 -6.996 -6.996 145 2HB ASP 22 1HB ASP 22 1.915 -8.637 -8.637 146 H LEU 23 H LEU 23 4.985 -8.564 -8.564 147 HA LEU 23 HA LEU 23 6.784 -9.240 -9.240 148 1HB LEU 23 2HB LEU 23 6.337 -10.091 -10.091 149 2HB LEU 23 1HB LEU 23 7.163 -11.306 -11.306 150 HG LEU 23 HG LEU 23 8.882 -9.732 -9.732 151 1HD1 LEU 23 2HD1 LEU 23 7.196 -7.696 -7.696 152 2HD1 LEU 23 1HD1 LEU 23 8.819 -7.390 -7.390 153 3HD1 LEU 23 3HD1 LEU 23 7.499 -7.735 -7.735 154 1HD2 LEU 23 1HD2 LEU 23 8.371 -10.527 -10.527 155 2HD2 LEU 23 3HD2 LEU 23 9.927 -10.077 -10.077 156 3HD2 LEU 23 2HD2 LEU 23 8.925 -8.855 -8.855 157 H GLY 24 H GLY 24 6.115 -10.279 -10.279 158 1HA GLY 24 2HA GLY 24 6.033 -12.680 -12.680 159 2HA GLY 24 1HA GLY 24 4.743 -12.916 -12.916 160 H SER 25 H SER 25 2.960 -11.062 -11.062 161 HA SER 25 HA SER 25 2.377 -9.765 -9.765 162 1HB SER 25 2HB SER 25 2.571 -11.649 -11.649 163 2HB SER 25 1HB SER 25 1.873 -12.727 -12.727 164 HG SER 25 HG SER 25 0.477 -12.092 -12.092 165 H CYS 26 H CYS 26 -0.001 -9.344 -9.344 166 HA CYS 26 HA CYS 26 -1.278 -8.838 -8.838 167 1HB CYS 26 2HB CYS 26 -2.750 -9.347 -9.347 168 2HB CYS 26 1HB CYS 26 -3.230 -8.284 -8.284 169 H ASN 27 H ASN 27 -1.852 -10.382 -10.382 170 HA ASN 27 HA ASN 27 -2.374 -13.124 -13.124 171 1HB ASN 27 2HB ASN 27 -2.344 -11.501 -11.501 172 2HB ASN 27 1HB ASN 27 -3.510 -12.825 -12.825 173 1HD2 ASN 27 2HD2 ASN 27 -0.840 -15.306 -15.306 174 2HD2 ASN 27 1HD2 ASN 27 -2.349 -14.918 -14.918 175 H ALA 28 H ALA 28 -4.532 -14.186 -14.186 176 HA ALA 28 HA ALA 28 -6.628 -13.307 -13.307 177 1HB ALA 28 1HB ALA 28 -6.860 -14.825 -14.825 178 2HB ALA 28 3HB ALA 28 -8.106 -14.742 -14.742 179 3HB ALA 28 2HB ALA 28 -6.572 -15.544 -15.544 180 H GLY 29 H GLY 29 -7.965 -11.571 -11.571 181 1HA GLY 29 2HA GLY 29 -9.556 -10.183 -10.183 182 2HA GLY 29 1HA GLY 29 -8.602 -10.442 -10.442 183 H TRP 30 H TRP 30 -6.567 -9.902 -9.902 184 HA TRP 30 HA TRP 30 -6.459 -6.971 -6.971 185 1HB TRP 30 2HB TRP 30 -4.218 -8.992 -8.992 186 2HB TRP 30 1HB TRP 30 -3.916 -7.277 -7.277 187 HD1 TRP 30 HD1 TRP 30 -5.487 -9.591 -9.591 188 HE1 TRP 30 HE1 TRP 30 -5.174 -8.488 -8.488 189 HE3 TRP 30 HE3 TRP 30 -3.350 -5.171 -5.171 190 HZ2 TRP 30 HZ2 TRP 30 -4.152 -6.054 -6.054 191 HZ3 TRP 30 HZ3 TRP 30 -2.717 -3.482 -3.482 192 HH2 TRP 30 HH2 TRP 30 -3.116 -3.917 -3.917 193 H GLU 31 H GLU 31 -5.335 -5.749 -5.749 194 HA GLU 31 HA GLU 31 -5.341 -7.148 -7.148 195 1HB GLU 31 2HB GLU 31 -7.591 -6.169 -6.169 196 2HB GLU 31 1HB GLU 31 -6.875 -4.592 -4.592 197 1HG GLU 31 2HG GLU 31 -7.569 -4.799 -4.799 198 2HG GLU 31 1HG GLU 31 -5.828 -4.564 -4.564 199 H LYS 32 H LYS 32 -3.277 -6.774 -6.774 200 HA LYS 32 HA LYS 32 -1.453 -4.888 -4.888 201 1HB LYS 32 2HB LYS 32 -1.410 -6.759 -6.759 202 2HB LYS 32 1HB LYS 32 -1.478 -5.298 -5.298 203 1HG LYS 32 2HG LYS 32 0.689 -4.866 -4.866 204 2HG LYS 32 1HG LYS 32 0.387 -4.903 -4.903 205 1HD LYS 32 2HD LYS 32 1.613 -6.795 -6.795 206 2HD LYS 32 1HD LYS 32 0.285 -7.587 -7.587 207 1HE LYS 32 2HE LYS 32 1.586 -6.295 -6.295 208 2HE LYS 32 1HE LYS 32 2.926 -6.762 -6.762 209 1HZ LYS 32 3HZ LYS 32 1.173 -8.916 -8.916 210 2HZ LYS 32 2HZ LYS 32 1.388 -8.381 -8.381 211 3HZ LYS 32 1HZ LYS 32 2.733 -8.813 -8.813 212 H CYS 33 H CYS 33 -1.150 -2.699 -2.699 213 HA CYS 33 HA CYS 33 -2.949 -1.293 -1.293 214 1HB CYS 33 2HB CYS 33 -2.937 0.585 0.585 215 2HB CYS 33 1HB CYS 33 -3.941 -0.827 -0.827 216 H ALA 34 H ALA 34 0.192 -1.950 -1.950 217 HA ALA 34 HA ALA 34 1.143 0.460 0.460 218 1HB ALA 34 2HB ALA 34 1.348 0.548 0.548 219 2HB ALA 34 1HB ALA 34 2.718 -0.527 -0.527 220 3HB ALA 34 3HB ALA 34 2.694 1.077 1.077 221 H SER 35 H SER 35 2.299 -0.297 -0.297 222 HA SER 35 HA SER 35 3.056 -2.954 -2.954 223 1HB SER 35 2HB SER 35 3.132 -1.173 -1.173 224 2HB SER 35 1HB SER 35 4.536 -0.472 -0.472 225 HG SER 35 HG SER 35 5.421 -2.718 -2.718 226 H TYR 36 H TYR 36 3.981 -3.903 -3.903 227 HA TYR 36 HA TYR 36 5.863 -4.635 -4.635 228 1HB TYR 36 2HB TYR 36 7.044 -3.601 -3.601 229 2HB TYR 36 1HB TYR 36 7.599 -2.427 -2.427 230 HD1 TYR 36 HD1 TYR 36 7.429 -4.556 -4.556 231 HD2 TYR 36 HD2 TYR 36 9.319 -4.494 -4.494 232 HE1 TYR 36 HE1 TYR 36 9.124 -6.176 -6.176 233 HE2 TYR 36 HE2 TYR 36 11.014 -6.115 -6.115 234 HH TYR 36 HH TYR 36 10.671 -7.972 -7.972 235 H TYR 37 H TYR 37 7.890 -2.591 -2.591 236 HA TYR 37 HA TYR 37 6.684 -0.378 -0.378 237 1HB TYR 37 2HB TYR 37 5.218 -1.939 -1.939 238 2HB TYR 37 1HB TYR 37 6.598 -2.914 -2.914 239 HD1 TYR 37 HD1 TYR 37 6.613 0.781 0.781 240 HD2 TYR 37 HD2 TYR 37 6.266 -2.708 -2.708 241 HE1 TYR 37 HE1 TYR 37 6.880 2.191 2.191 242 HE2 TYR 37 HE2 TYR 37 6.533 -1.299 -1.299 243 HH TYR 37 HH TYR 37 6.510 0.841 0.841 244 H THR 38 H THR 38 8.380 -2.595 -2.595 245 HA THR 38 HA THR 38 10.795 -0.870 -0.870 246 HB THR 38 HB THR 38 9.826 -1.033 -1.033 247 HG1 THR 38 HG1 THR 38 11.956 -0.792 -0.792 248 1HG2 THR 38 3HG2 THR 38 9.382 -3.699 -3.699 249 2HG2 THR 38 2HG2 THR 38 10.611 -3.776 -3.776 250 3HG2 THR 38 1HG2 THR 38 9.071 -2.976 -2.976 251 H ILE 39 H ILE 39 12.863 -2.333 -2.333 252 HA ILE 39 HA ILE 39 13.143 -4.217 -4.217 253 HB ILE 39 HB ILE 39 14.903 -3.487 -3.487 254 1HG1 ILE 39 2HG1 ILE 39 14.566 -1.870 -1.870 255 2HG1 ILE 39 1HG1 ILE 39 16.239 -2.392 -2.392 256 1HG2 ILE 39 1HG2 ILE 39 15.117 -5.708 -5.708 257 2HG2 ILE 39 3HG2 ILE 39 16.588 -4.794 -4.794 258 3HG2 ILE 39 2HG2 ILE 39 15.735 -5.606 -5.606 259 1HD1 ILE 39 1HD1 ILE 39 14.721 -4.179 -4.179 260 2HD1 ILE 39 3HD1 ILE 39 14.787 -2.527 -2.527 261 3HD1 ILE 39 2HD1 ILE 39 16.280 -3.402 -3.402 262 H ILE 40 H ILE 40 11.873 -4.530 -4.530 263 HA ILE 40 HA ILE 40 11.929 -7.483 -7.483 264 HB ILE 40 HB ILE 40 13.715 -6.417 -6.417 265 1HG1 ILE 40 2HG1 ILE 40 13.245 -8.844 -8.844 266 2HG1 ILE 40 1HG1 ILE 40 13.718 -8.505 -8.505 267 1HG2 ILE 40 3HG2 ILE 40 11.460 -5.451 -5.451 268 2HG2 ILE 40 2HG2 ILE 40 11.721 -6.941 -6.941 269 3HG2 ILE 40 1HG2 ILE 40 12.992 -5.722 -5.722 270 1HD1 ILE 40 1HD1 ILE 40 11.210 -8.343 -8.343 271 2HD1 ILE 40 3HD1 ILE 40 10.951 -9.077 -9.077 272 3HD1 ILE 40 2HD1 ILE 40 11.842 -9.955 -9.955 273 H ALA 41 H ALA 41 9.797 -5.579 -5.579 274 HA ALA 41 HA ALA 41 7.702 -6.887 -6.887 275 1HB ALA 41 2HB ALA 41 8.913 -4.835 -4.835 276 2HB ALA 41 1HB ALA 41 7.488 -4.065 -4.065 277 3HB ALA 41 3HB ALA 41 7.311 -5.503 -5.503 278 H ASP 42 H ASP 42 5.548 -6.013 -6.013 279 HA ASP 42 HA ASP 42 5.613 -4.357 -4.357 280 1HB ASP 42 2HB ASP 42 4.345 -6.986 -6.986 281 2HB ASP 42 1HB ASP 42 3.373 -5.832 -5.832 282 H CYS 43 H CYS 43 3.670 -3.042 -3.042 283 HA CYS 43 HA CYS 43 2.479 -2.242 -2.242 284 1HB CYS 43 2HB CYS 43 3.439 -0.727 -0.727 285 2HB CYS 43 1HB CYS 43 1.738 -0.809 -0.809 286 H CYS 44 H CYS 44 0.883 -3.788 -3.788 287 HA CYS 44 HA CYS 44 -1.117 -4.297 -4.297 288 1HB CYS 44 2HB CYS 44 -0.421 -5.677 -5.677 289 2HB CYS 44 1HB CYS 44 -1.947 -6.001 -6.001 290 H ARG 45 H ARG 45 -3.272 -3.691 -3.691 291 HA ARG 45 HA ARG 45 -3.843 -1.927 -1.927 292 1HB ARG 45 2HB ARG 45 -4.322 -1.667 -1.667 293 2HB ARG 45 1HB ARG 45 -5.865 -1.665 -1.665 294 1HG ARG 45 2HG ARG 45 -3.674 -0.040 -0.040 295 2HG ARG 45 1HG ARG 45 -4.391 0.566 0.566 296 1HD ARG 45 2HD ARG 45 -5.492 1.333 1.333 297 2HD ARG 45 1HD ARG 45 -6.565 0.665 0.665 298 HE ARG 45 HE ARG 45 -6.567 -1.458 -1.458 299 1HH1 ARG 45 1HH2 ARG 45 -4.368 -1.353 -1.353 300 2HH1 ARG 45 2HH2 ARG 45 -5.023 -0.687 -0.687 301 1HH2 ARG 45 2HH1 ARG 45 -7.849 0.601 0.601 302 2HH2 ARG 45 1HH1 ARG 45 -6.993 0.419 0.419 303 H LYS 46 H LYS 46 -4.860 -3.147 -3.147 304 HA LYS 46 HA LYS 46 -6.270 -5.534 -5.534 305 1HB LYS 46 2HB LYS 46 -5.670 -4.457 -4.457 306 2HB LYS 46 1HB LYS 46 -7.024 -3.350 -3.350 307 1HG LYS 46 2HG LYS 46 -8.405 -5.555 -5.555 308 2HG LYS 46 1HG LYS 46 -7.068 -6.311 -6.311 309 1HD LYS 46 2HD LYS 46 -7.385 -4.796 -4.796 310 2HD LYS 46 1HD LYS 46 -8.652 -3.934 -3.934 311 1HE LYS 46 2HE LYS 46 -9.168 -6.798 -6.798 312 2HE LYS 46 1HE LYS 46 -9.013 -6.131 -6.131 313 1HZ LYS 46 2HZ LYS 46 -10.521 -4.271 -4.271 314 2HZ LYS 46 1HZ LYS 46 -10.969 -5.503 -5.503 315 3HZ LYS 46 3HZ LYS 46 -11.201 -5.713 -5.713 316 H LYS 47 H LYS 47 -7.590 -5.500 -5.500 317 HA LYS 47 HA LYS 47 -9.462 -4.938 -4.938 318 1HB LYS 47 2HB LYS 47 -10.331 -5.282 -5.282 319 2HB LYS 47 1HB LYS 47 -11.490 -4.486 -4.486 320 1HG LYS 47 2HG LYS 47 -11.602 -6.336 -6.336 321 2HG LYS 47 1HG LYS 47 -10.103 -7.028 -7.028 322 1HD LYS 47 2HD LYS 47 -11.218 -8.173 -8.173 323 2HD LYS 47 1HD LYS 47 -12.019 -6.705 -6.705 324 1HE LYS 47 2HE LYS 47 -13.030 -7.721 -7.721 325 2HE LYS 47 1HE LYS 47 -13.302 -8.807 -8.807 326 1HZ LYS 47 3HZ LYS 47 -13.881 -5.946 -5.946 327 2HZ LYS 47 2HZ LYS 47 -14.989 -6.922 -6.922 328 3HZ LYS 47 1HZ LYS 47 -14.593 -7.280 -7.280 329 H LYS 48 H LYS 48 -8.209 -2.811 -2.811 330 HA LYS 48 HA LYS 48 -8.199 -0.465 -0.465 331 1HB LYS 48 2HB LYS 48 -10.918 -1.440 -1.440 332 2HB LYS 48 1HB LYS 48 -10.905 0.184 0.184 333 1HG LYS 48 2HG LYS 48 -10.808 0.702 0.702 334 2HG LYS 48 1HG LYS 48 -9.086 0.603 0.603 335 1HD LYS 48 2HD LYS 48 -8.885 -1.024 -1.024 336 2HD LYS 48 1HD LYS 48 -9.945 -2.040 -2.040 337 1HE LYS 48 2HE LYS 48 -10.940 0.015 0.015 338 2HE LYS 48 1HE LYS 48 -10.767 -1.703 -1.703 339 1HZ LYS 48 2HZ LYS 48 -12.233 -1.019 -1.019 340 2HZ LYS 48 1HZ LYS 48 -12.997 -0.648 -0.648 341 3HZ LYS 48 3HZ LYS 48 -12.525 -2.243 -2.243 342 1H NH2 49 1HT LYS 48 -9.688 1.536 1.536 343 2H NH2 49 2HT LYS 48 -9.466 1.429 1.429 Start of MODEL 11 1 1H ALA 1 2H ALA 1 2.816 -3.030 -3.030 2 2H ALA 1 1H ALA 1 4.183 -3.854 -3.854 3 3H ALA 1 3H ALA 1 3.960 -3.657 -3.657 4 HA ALA 1 HA ALA 1 4.763 -1.579 -1.579 5 1HB ALA 1 2HB ALA 1 6.003 -3.184 -3.184 6 2HB ALA 1 1HB ALA 1 5.960 -1.522 -1.522 7 3HB ALA 1 3HB ALA 1 6.726 -1.891 -1.891 8 H ALA 2 H ALA 2 4.162 0.522 0.522 9 HA ALA 2 HA ALA 2 1.858 1.128 1.128 10 1HB ALA 2 3HB ALA 2 3.246 2.568 2.568 11 2HB ALA 2 2HB ALA 2 4.053 3.164 3.164 12 3HB ALA 2 1HB ALA 2 2.312 3.376 3.376 13 H CYS 3 H CYS 3 1.897 2.729 2.729 14 HA CYS 3 HA CYS 3 4.086 2.661 2.661 15 1HB CYS 3 2HB CYS 3 3.610 0.308 0.308 16 2HB CYS 3 1HB CYS 3 1.882 0.623 0.623 17 H LYS 4 H LYS 4 0.582 2.864 2.864 18 HA LYS 4 HA LYS 4 -0.918 4.513 4.513 19 1HB LYS 4 2HB LYS 4 1.615 5.782 5.782 20 2HB LYS 4 1HB LYS 4 0.841 6.162 6.162 21 1HG LYS 4 2HG LYS 4 -0.961 7.236 7.236 22 2HG LYS 4 1HG LYS 4 -0.751 6.367 6.367 23 1HD LYS 4 2HD LYS 4 -0.003 8.623 8.623 24 2HD LYS 4 1HD LYS 4 1.438 7.610 7.610 25 1HE LYS 4 2HE LYS 4 1.651 9.713 9.713 26 2HE LYS 4 1HE LYS 4 1.819 8.255 8.255 27 1HZ LYS 4 1HZ LYS 4 -0.900 9.093 9.093 28 2HZ LYS 4 3HZ LYS 4 0.073 10.307 10.307 29 3HZ LYS 4 2HZ LYS 4 0.018 8.769 8.769 30 H CYS 5 H CYS 5 -2.260 4.114 4.114 31 HA CYS 5 HA CYS 5 -1.738 2.471 2.471 32 1HB CYS 5 2HB CYS 5 -3.834 4.240 4.240 33 2HB CYS 5 1HB CYS 5 -3.472 4.560 4.560 34 H ASP 6 H ASP 6 -0.925 2.750 2.750 35 HA ASP 6 HA ASP 6 1.126 4.657 4.657 36 1HB ASP 6 2HB ASP 6 0.835 2.526 2.526 37 2HB ASP 6 1HB ASP 6 -0.505 3.284 3.284 38 H ASP 7 H ASP 7 -2.298 4.978 4.978 39 HA ASP 7 HA ASP 7 -1.924 7.781 7.781 40 1HB ASP 7 2HB ASP 7 -2.795 5.743 5.743 41 2HB ASP 7 1HB ASP 7 -4.226 6.687 6.687 42 H GLU 8 H GLU 8 -2.486 7.615 7.615 43 HA GLU 8 HA GLU 8 -5.455 7.866 7.866 44 1HB GLU 8 2HB GLU 8 -3.622 6.111 6.111 45 2HB GLU 8 1HB GLU 8 -4.694 7.070 7.070 46 1HG GLU 8 2HG GLU 8 -5.671 5.459 5.459 47 2HG GLU 8 1HG GLU 8 -5.637 4.829 4.829 48 H GLY 9 H GLY 9 -3.108 9.787 9.787 49 1HA GLY 9 2HA GLY 9 -3.862 12.040 12.040 50 2HA GLY 9 1HA GLY 9 -3.210 11.186 11.186 51 HA PRO 10 HA PRO 10 0.228 13.244 13.244 52 1HB PRO 10 2HB PRO 10 0.387 15.636 15.636 53 2HB PRO 10 1HB PRO 10 -0.624 15.380 15.380 54 1HG PRO 10 2HG PRO 10 -1.422 15.647 15.647 55 2HG PRO 10 1HG PRO 10 -2.338 16.023 16.023 56 1HD PRO 10 2HD PRO 10 -2.642 13.715 13.715 57 2HD PRO 10 1HD PRO 10 -3.340 13.965 13.965 58 H ASP 11 H ASP 11 0.216 14.742 14.742 59 HA ASP 11 HA ASP 11 2.728 13.318 13.318 60 1HB ASP 11 2HB ASP 11 2.691 14.854 14.854 61 2HB ASP 11 1HB ASP 11 2.758 15.678 15.678 62 H ILE 12 H ILE 12 2.913 12.530 12.530 63 HA ILE 12 HA ILE 12 0.604 10.760 10.760 64 HB ILE 12 HB ILE 12 3.016 9.956 9.956 65 1HG1 ILE 12 2HG1 ILE 12 1.678 9.558 9.558 66 2HG1 ILE 12 1HG1 ILE 12 0.973 8.898 8.898 67 1HG2 ILE 12 2HG2 ILE 12 3.279 12.159 12.159 68 2HG2 ILE 12 1HG2 ILE 12 3.480 10.721 10.721 69 3HG2 ILE 12 3HG2 ILE 12 4.515 10.968 10.968 70 1HD1 ILE 12 1HD1 ILE 12 3.870 8.411 8.411 71 2HD1 ILE 12 3HD1 ILE 12 2.603 7.393 7.393 72 3HD1 ILE 12 2HD1 ILE 12 2.814 7.484 7.484 73 H ARG 13 H ARG 13 0.852 13.803 13.803 74 HA ARG 13 HA ARG 13 0.506 13.756 13.756 75 1HB ARG 13 2HB ARG 13 0.366 16.040 16.040 76 2HB ARG 13 1HB ARG 13 0.287 16.216 16.216 77 1HG ARG 13 2HG ARG 13 2.576 14.610 14.610 78 2HG ARG 13 1HG ARG 13 2.609 16.243 16.243 79 1HD ARG 13 2HD ARG 13 2.716 17.245 17.245 80 2HD ARG 13 1HD ARG 13 1.947 15.877 15.877 81 HE ARG 13 HE ARG 13 4.189 14.664 14.664 82 1HH1 ARG 13 2HH1 ARG 13 3.627 17.604 17.604 83 2HH1 ARG 13 1HH1 ARG 13 5.299 18.020 18.020 84 1HH2 ARG 13 1HH2 ARG 13 6.438 15.373 15.373 85 2HH2 ARG 13 2HH2 ARG 13 6.890 16.755 16.755 86 H THR 14 H THR 14 -1.403 13.803 13.803 87 HA THR 14 HA THR 14 -3.853 14.028 14.028 88 HB THR 14 HB THR 14 -3.616 16.073 16.073 89 HG1 THR 14 HG1 THR 14 -5.678 15.883 15.883 90 1HG2 THR 14 3HG2 THR 14 -2.831 14.119 14.119 91 2HG2 THR 14 2HG2 THR 14 -3.974 15.325 15.325 92 3HG2 THR 14 1HG2 THR 14 -2.444 15.836 15.836 93 H ALA 15 H ALA 15 -2.479 11.604 11.604 94 HA ALA 15 HA ALA 15 -4.502 10.434 10.434 95 1HB ALA 15 3HB ALA 15 -2.061 10.518 10.518 96 2HB ALA 15 2HB ALA 15 -1.728 9.322 9.322 97 3HB ALA 15 1HB ALA 15 -2.852 8.942 8.942 98 HA PRO 16 HA PRO 16 -5.498 7.771 7.771 99 1HB PRO 16 2HB PRO 16 -6.949 5.950 5.950 100 2HB PRO 16 1HB PRO 16 -7.539 7.574 7.574 101 1HG PRO 16 2HG PRO 16 -6.594 6.490 6.490 102 2HG PRO 16 1HG PRO 16 -7.707 7.826 7.826 103 1HD PRO 16 2HD PRO 16 -4.963 8.040 8.040 104 2HD PRO 16 1HD PRO 16 -6.025 9.362 9.362 105 H LEU 17 H LEU 17 -3.013 7.189 7.189 106 HA LEU 17 HA LEU 17 -1.540 5.408 5.408 107 1HB LEU 17 2HB LEU 17 -2.403 5.423 5.423 108 2HB LEU 17 1HB LEU 17 -1.763 3.866 3.866 109 HG LEU 17 HG LEU 17 0.243 5.051 5.051 110 1HD1 LEU 17 2HD1 LEU 17 -1.407 7.325 7.325 111 2HD1 LEU 17 1HD1 LEU 17 0.005 7.461 7.461 112 3HD1 LEU 17 3HD1 LEU 17 0.213 7.290 7.290 113 1HD2 LEU 17 1HD2 LEU 17 -0.280 4.277 4.277 114 2HD2 LEU 17 3HD2 LEU 17 1.292 4.858 4.858 115 3HD2 LEU 17 2HD2 LEU 17 0.172 5.964 5.964 116 H THR 18 H THR 18 -3.491 4.756 4.756 117 HA THR 18 HA THR 18 -4.792 2.242 2.242 118 HB THR 18 HB THR 18 -5.744 2.356 2.356 119 HG1 THR 18 HG1 THR 18 -5.439 4.710 4.710 120 1HG2 THR 18 3HG2 THR 18 -6.104 4.499 4.499 121 2HG2 THR 18 2HG2 THR 18 -7.015 4.577 4.577 122 3HG2 THR 18 1HG2 THR 18 -7.194 3.185 3.185 123 H GLY 19 H GLY 19 -1.768 2.644 2.644 124 1HA GLY 19 2HA GLY 19 -1.506 0.448 0.448 125 2HA GLY 19 1HA GLY 19 -0.269 1.676 1.676 126 H THR 20 H THR 20 -0.678 -1.456 -1.456 127 HA THR 20 HA THR 20 0.863 -1.416 -1.416 128 HB THR 20 HB THR 20 -1.049 -3.662 -3.662 129 HG1 THR 20 HG1 THR 20 -2.302 -1.795 -1.795 130 1HG2 THR 20 3HG2 THR 20 0.769 -3.058 -3.058 131 2HG2 THR 20 2HG2 THR 20 -0.776 -2.570 -2.570 132 3HG2 THR 20 1HG2 THR 20 -0.549 -4.223 -4.223 133 H VAL 21 H VAL 21 2.399 -3.143 -3.143 134 HA VAL 21 HA VAL 21 2.933 -4.534 -4.534 135 HB VAL 21 HB VAL 21 4.929 -3.781 -3.781 136 1HG1 VAL 21 2HG1 VAL 21 5.029 -5.307 -5.307 137 2HG1 VAL 21 1HG1 VAL 21 6.345 -4.163 -4.163 138 3HG1 VAL 21 3HG1 VAL 21 6.042 -5.448 -5.448 139 1HG2 VAL 21 2HG2 VAL 21 3.744 -1.918 -1.918 140 2HG2 VAL 21 1HG2 VAL 21 5.499 -1.886 -1.886 141 3HG2 VAL 21 3HG2 VAL 21 4.770 -2.522 -2.522 142 H ASP 22 H ASP 22 2.864 -6.732 -6.732 143 HA ASP 22 HA ASP 22 2.815 -8.016 -8.016 144 1HB ASP 22 2HB ASP 22 1.148 -8.297 -8.297 145 2HB ASP 22 1HB ASP 22 1.941 -9.837 -9.837 146 H LEU 23 H LEU 23 4.876 -8.715 -8.715 147 HA LEU 23 HA LEU 23 6.912 -9.308 -9.308 148 1HB LEU 23 2HB LEU 23 6.278 -10.217 -10.217 149 2HB LEU 23 1HB LEU 23 7.535 -11.089 -11.089 150 HG LEU 23 HG LEU 23 8.534 -9.243 -9.243 151 1HD1 LEU 23 2HD1 LEU 23 9.225 -9.876 -9.876 152 2HD1 LEU 23 1HD1 LEU 23 8.502 -8.326 -8.326 153 3HD1 LEU 23 3HD1 LEU 23 9.857 -8.383 -8.383 154 1HD2 LEU 23 3HD2 LEU 23 6.664 -7.498 -7.498 155 2HD2 LEU 23 2HD2 LEU 23 6.536 -7.798 -7.798 156 3HD2 LEU 23 1HD2 LEU 23 7.917 -6.909 -6.909 157 H GLY 24 H GLY 24 6.833 -10.696 -10.696 158 1HA GLY 24 2HA GLY 24 6.906 -13.219 -13.219 159 2HA GLY 24 1HA GLY 24 5.324 -13.255 -13.255 160 H SER 25 H SER 25 3.599 -11.906 -11.906 161 HA SER 25 HA SER 25 3.831 -10.808 -10.808 162 1HB SER 25 2HB SER 25 2.808 -12.686 -12.686 163 2HB SER 25 1HB SER 25 4.451 -13.013 -13.013 164 HG SER 25 HG SER 25 2.587 -14.618 -14.618 165 H CYS 26 H CYS 26 1.811 -10.004 -10.004 166 HA CYS 26 HA CYS 26 -0.175 -9.439 -9.439 167 1HB CYS 26 2HB CYS 26 0.119 -8.721 -8.721 168 2HB CYS 26 1HB CYS 26 -1.020 -10.036 -10.036 169 H ASN 27 H ASN 27 -2.417 -10.328 -10.328 170 HA ASN 27 HA ASN 27 -2.606 -13.229 -13.229 171 1HB ASN 27 2HB ASN 27 -2.882 -11.952 -11.952 172 2HB ASN 27 1HB ASN 27 -3.608 -13.516 -13.516 173 1HD2 ASN 27 2HD2 ASN 27 0.041 -13.749 -13.749 174 2HD2 ASN 27 1HD2 ASN 27 -1.211 -12.735 -12.735 175 H ALA 28 H ALA 28 -5.033 -13.786 -13.786 176 HA ALA 28 HA ALA 28 -6.869 -12.463 -12.463 177 1HB ALA 28 1HB ALA 28 -7.344 -14.254 -14.254 178 2HB ALA 28 3HB ALA 28 -8.614 -13.720 -13.720 179 3HB ALA 28 2HB ALA 28 -7.307 -14.743 -14.743 180 H GLY 29 H GLY 29 -8.395 -10.850 -10.850 181 1HA GLY 29 2HA GLY 29 -9.555 -9.243 -9.243 182 2HA GLY 29 1HA GLY 29 -8.671 -9.809 -9.809 183 H TRP 30 H TRP 30 -6.633 -9.258 -9.258 184 HA TRP 30 HA TRP 30 -6.040 -6.481 -6.481 185 1HB TRP 30 2HB TRP 30 -4.075 -8.750 -8.750 186 2HB TRP 30 1HB TRP 30 -3.591 -7.059 -7.059 187 HD1 TRP 30 HD1 TRP 30 -5.093 -9.930 -9.930 188 HE1 TRP 30 HE1 TRP 30 -4.950 -9.347 -9.347 189 HE3 TRP 30 HE3 TRP 30 -3.464 -5.100 -5.100 190 HZ2 TRP 30 HZ2 TRP 30 -4.238 -7.127 -7.127 191 HZ3 TRP 30 HZ3 TRP 30 -3.061 -3.775 -3.775 192 HH2 TRP 30 HH2 TRP 30 -3.446 -4.782 -4.782 193 H GLU 31 H GLU 31 -6.239 -5.171 -5.171 194 HA GLU 31 HA GLU 31 -5.810 -6.329 -6.329 195 1HB GLU 31 2HB GLU 31 -7.125 -3.766 -3.766 196 2HB GLU 31 1HB GLU 31 -6.872 -4.161 -4.161 197 1HG GLU 31 2HG GLU 31 -8.057 -6.412 -6.412 198 2HG GLU 31 1HG GLU 31 -9.032 -4.964 -4.964 199 H LYS 32 H LYS 32 -3.731 -6.118 -6.118 200 HA LYS 32 HA LYS 32 -1.710 -4.505 -4.505 201 1HB LYS 32 2HB LYS 32 -1.635 -6.271 -6.271 202 2HB LYS 32 1HB LYS 32 -1.976 -4.912 -4.912 203 1HG LYS 32 2HG LYS 32 0.114 -4.059 -4.059 204 2HG LYS 32 1HG LYS 32 0.147 -4.368 -4.368 205 1HD LYS 32 2HD LYS 32 1.177 -6.378 -6.378 206 2HD LYS 32 1HD LYS 32 0.214 -6.799 -6.799 207 1HE LYS 32 2HE LYS 32 1.735 -4.740 -4.740 208 2HE LYS 32 1HE LYS 32 2.856 -5.499 -5.499 209 1HZ LYS 32 1HZ LYS 32 1.902 -7.653 -7.653 210 2HZ LYS 32 3HZ LYS 32 1.667 -6.567 -6.567 211 3HZ LYS 32 2HZ LYS 32 3.223 -6.797 -6.797 212 H CYS 33 H CYS 33 -1.493 -2.330 -2.330 213 HA CYS 33 HA CYS 33 -3.174 -0.614 -0.614 214 1HB CYS 33 2HB CYS 33 -3.290 -0.444 -0.444 215 2HB CYS 33 1HB CYS 33 -1.682 0.277 0.277 216 H ALA 34 H ALA 34 0.018 -1.670 -1.670 217 HA ALA 34 HA ALA 34 0.980 0.513 0.513 218 1HB ALA 34 2HB ALA 34 1.688 0.338 0.338 219 2HB ALA 34 1HB ALA 34 3.021 -0.473 -0.473 220 3HB ALA 34 3HB ALA 34 2.602 1.186 1.186 221 H SER 35 H SER 35 2.093 -0.289 -0.289 222 HA SER 35 HA SER 35 2.174 -2.981 -2.981 223 1HB SER 35 2HB SER 35 2.734 -1.069 -1.069 224 2HB SER 35 1HB SER 35 4.298 -0.940 -0.940 225 HG SER 35 HG SER 35 3.271 -3.244 -3.244 226 H TYR 36 H TYR 36 4.239 -1.282 -1.282 227 HA TYR 36 HA TYR 36 5.462 -3.829 -3.829 228 1HB TYR 36 2HB TYR 36 6.830 -2.618 -2.618 229 2HB TYR 36 1HB TYR 36 7.414 -1.638 -1.638 230 HD1 TYR 36 HD1 TYR 36 6.498 -5.266 -5.266 231 HD2 TYR 36 HD2 TYR 36 9.562 -2.366 -2.366 232 HE1 TYR 36 HE1 TYR 36 8.048 -7.088 -7.088 233 HE2 TYR 36 HE2 TYR 36 11.112 -4.188 -4.188 234 HH TYR 36 HH TYR 36 10.953 -6.522 -6.522 235 H TYR 37 H TYR 37 7.663 -2.218 -2.218 236 HA TYR 37 HA TYR 37 6.573 -0.208 -0.208 237 1HB TYR 37 2HB TYR 37 5.065 -1.880 -1.880 238 2HB TYR 37 1HB TYR 37 6.385 -3.030 -3.030 239 HD1 TYR 37 HD2 TYR 37 5.594 0.519 0.519 240 HD2 TYR 37 HD1 TYR 37 7.223 -3.271 -3.271 241 HE1 TYR 37 HE2 TYR 37 6.033 1.423 1.423 242 HE2 TYR 37 HE1 TYR 37 7.661 -2.367 -2.367 243 HH TYR 37 HH TYR 37 7.692 0.853 0.853 244 H THR 38 H THR 38 8.225 -2.900 -2.900 245 HA THR 38 HA THR 38 10.701 -1.234 -1.234 246 HB THR 38 HB THR 38 9.749 -1.800 -1.800 247 HG1 THR 38 HG1 THR 38 11.761 -1.869 -1.869 248 1HG2 THR 38 2HG2 THR 38 9.193 -4.255 -4.255 249 2HG2 THR 38 1HG2 THR 38 10.413 -4.619 -4.619 250 3HG2 THR 38 3HG2 THR 38 8.905 -3.835 -3.835 251 H ILE 39 H ILE 39 12.718 -2.847 -2.847 252 HA ILE 39 HA ILE 39 12.831 -4.376 -4.376 253 HB ILE 39 HB ILE 39 14.786 -3.958 -3.958 254 1HG1 ILE 39 2HG1 ILE 39 14.858 -3.103 -3.103 255 2HG1 ILE 39 1HG1 ILE 39 14.285 -2.074 -2.074 256 1HG2 ILE 39 2HG2 ILE 39 14.869 -5.799 -5.799 257 2HG2 ILE 39 1HG2 ILE 39 16.358 -4.984 -4.984 258 3HG2 ILE 39 3HG2 ILE 39 15.517 -6.031 -6.031 259 1HD1 ILE 39 1HD1 ILE 39 16.728 -3.016 -3.016 260 2HD1 ILE 39 3HD1 ILE 39 17.025 -2.731 -2.731 261 3HD1 ILE 39 2HD1 ILE 39 16.435 -1.421 -1.421 262 H ILE 40 H ILE 40 11.746 -5.088 -5.088 263 HA ILE 40 HA ILE 40 11.852 -7.989 -7.989 264 HB ILE 40 HB ILE 40 13.641 -7.063 -7.063 265 1HG1 ILE 40 2HG1 ILE 40 13.556 -9.384 -9.384 266 2HG1 ILE 40 1HG1 ILE 40 13.379 -9.288 -9.288 267 1HG2 ILE 40 2HG2 ILE 40 11.405 -6.243 -6.243 268 2HG2 ILE 40 1HG2 ILE 40 11.665 -7.821 -7.821 269 3HG2 ILE 40 3HG2 ILE 40 12.939 -6.603 -6.603 270 1HD1 ILE 40 1HD1 ILE 40 11.039 -9.451 -9.451 271 2HD1 ILE 40 3HD1 ILE 40 11.745 -10.852 -10.852 272 3HD1 ILE 40 2HD1 ILE 40 10.984 -9.576 -9.576 273 H ALA 41 H ALA 41 9.686 -6.096 -6.096 274 HA ALA 41 HA ALA 41 7.587 -7.563 -7.563 275 1HB ALA 41 2HB ALA 41 8.847 -5.832 -5.832 276 2HB ALA 41 1HB ALA 41 7.402 -4.955 -4.955 277 3HB ALA 41 3HB ALA 41 7.256 -6.564 -6.564 278 H ASP 42 H ASP 42 5.453 -6.555 -6.555 279 HA ASP 42 HA ASP 42 5.610 -4.514 -4.514 280 1HB ASP 42 2HB ASP 42 3.832 -6.924 -6.924 281 2HB ASP 42 1HB ASP 42 3.344 -5.585 -5.585 282 H CYS 43 H CYS 43 3.373 -3.340 -3.340 283 HA CYS 43 HA CYS 43 2.533 -2.600 -2.600 284 1HB CYS 43 2HB CYS 43 3.606 -0.826 -0.826 285 2HB CYS 43 1HB CYS 43 2.183 -0.943 -0.943 286 H CYS 44 H CYS 44 0.666 -3.681 -3.681 287 HA CYS 44 HA CYS 44 -1.421 -3.804 -3.804 288 1HB CYS 44 2HB CYS 44 -0.382 -5.808 -5.808 289 2HB CYS 44 1HB CYS 44 -2.133 -5.641 -5.641 290 H ARG 45 H ARG 45 -3.618 -3.405 -3.405 291 HA ARG 45 HA ARG 45 -3.789 -1.858 -1.858 292 1HB ARG 45 2HB ARG 45 -4.137 -0.496 -0.496 293 2HB ARG 45 1HB ARG 45 -5.465 -1.560 -1.560 294 1HG ARG 45 2HG ARG 45 -6.106 -0.897 -0.897 295 2HG ARG 45 1HG ARG 45 -5.415 0.602 0.602 296 1HD ARG 45 2HD ARG 45 -7.213 -0.699 -0.699 297 2HD ARG 45 1HD ARG 45 -8.019 -0.258 -0.258 298 HE ARG 45 HE ARG 45 -6.355 1.847 1.847 299 1HH1 ARG 45 2HH1 ARG 45 -8.878 1.818 1.818 300 2HH1 ARG 45 1HH1 ARG 45 -10.012 2.620 2.620 301 1HH2 ARG 45 1HH2 ARG 45 -8.061 2.281 2.281 302 2HH2 ARG 45 2HH2 ARG 45 -9.549 2.882 2.882 303 H LYS 46 H LYS 46 -4.822 -3.065 -3.065 304 HA LYS 46 HA LYS 46 -6.264 -5.408 -5.408 305 1HB LYS 46 2HB LYS 46 -5.633 -4.277 -4.277 306 2HB LYS 46 1HB LYS 46 -7.071 -3.275 -3.275 307 1HG LYS 46 2HG LYS 46 -8.189 -5.684 -5.684 308 2HG LYS 46 1HG LYS 46 -6.857 -6.176 -6.176 309 1HD LYS 46 2HD LYS 46 -8.382 -3.764 -3.764 310 2HD LYS 46 1HD LYS 46 -9.220 -5.309 -5.309 311 1HE LYS 46 2HE LYS 46 -6.483 -5.513 -5.513 312 2HE LYS 46 1HE LYS 46 -7.375 -4.265 -4.265 313 1HZ LYS 46 2HZ LYS 46 -8.992 -6.556 -6.556 314 2HZ LYS 46 1HZ LYS 46 -7.534 -6.996 -6.996 315 3HZ LYS 46 3HZ LYS 46 -8.524 -5.809 -5.809 316 H LYS 47 H LYS 47 -7.657 -5.439 -5.439 317 HA LYS 47 HA LYS 47 -9.702 -5.148 -5.148 318 1HB LYS 47 2HB LYS 47 -10.555 -3.753 -3.753 319 2HB LYS 47 1HB LYS 47 -11.616 -4.424 -4.424 320 1HG LYS 47 2HG LYS 47 -9.699 -6.405 -6.405 321 2HG LYS 47 1HG LYS 47 -10.643 -5.764 -5.764 322 1HD LYS 47 2HD LYS 47 -12.684 -6.107 -6.107 323 2HD LYS 47 1HD LYS 47 -11.602 -7.200 -7.200 324 1HE LYS 47 2HE LYS 47 -12.974 -8.373 -8.373 325 2HE LYS 47 1HE LYS 47 -11.242 -8.511 -8.511 326 1HZ LYS 47 2HZ LYS 47 -12.573 -6.218 -6.218 327 2HZ LYS 47 1HZ LYS 47 -12.982 -7.732 -7.732 328 3HZ LYS 47 3HZ LYS 47 -11.363 -7.226 -7.226 329 H LYS 48 H LYS 48 -11.216 -3.294 -3.294 330 HA LYS 48 HA LYS 48 -9.553 -0.826 -0.826 331 1HB LYS 48 2HB LYS 48 -10.413 -2.343 -2.343 332 2HB LYS 48 1HB LYS 48 -11.868 -1.368 -1.368 333 1HG LYS 48 2HG LYS 48 -10.890 0.394 0.394 334 2HG LYS 48 1HG LYS 48 -9.534 0.324 0.324 335 1HD LYS 48 2HD LYS 48 -8.669 0.019 0.019 336 2HD LYS 48 1HD LYS 48 -8.556 -1.522 -1.522 337 1HE LYS 48 2HE LYS 48 -10.328 -2.464 -2.464 338 2HE LYS 48 1HE LYS 48 -11.017 -0.892 -0.892 339 1HZ LYS 48 3HZ LYS 48 -8.339 -1.569 -1.569 340 2HZ LYS 48 2HZ LYS 48 -9.690 -2.259 -2.259 341 3HZ LYS 48 1HZ LYS 48 -9.525 -0.570 -0.570 342 1H NH2 49 1HT LYS 48 -10.937 1.252 1.252 343 2H NH2 49 2HT LYS 48 -12.314 1.372 1.372 Start of MODEL 12 1 1H ALA 1 1H ALA 1 3.475 -3.630 -3.630 2 2H ALA 1 3H ALA 1 5.052 -4.254 -4.254 3 3H ALA 1 2H ALA 1 4.314 -3.712 -3.712 4 HA ALA 1 HA ALA 1 5.122 -1.693 -1.693 5 1HB ALA 1 1HB ALA 1 6.915 -3.012 -3.012 6 2HB ALA 1 3HB ALA 1 6.087 -2.595 -2.595 7 3HB ALA 1 2HB ALA 1 6.769 -1.323 -1.323 8 H ALA 2 H ALA 2 3.201 -0.507 -0.507 9 HA ALA 2 HA ALA 2 1.424 -0.399 -0.399 10 1HB ALA 2 3HB ALA 2 1.935 1.161 1.161 11 2HB ALA 2 2HB ALA 2 1.528 2.220 2.220 12 3HB ALA 2 1HB ALA 2 0.419 0.934 0.934 13 H CYS 3 H CYS 3 1.189 1.320 1.320 14 HA CYS 3 HA CYS 3 3.451 3.028 3.028 15 1HB CYS 3 2HB CYS 3 4.193 1.931 1.931 16 2HB CYS 3 1HB CYS 3 4.254 0.741 0.741 17 H LYS 4 H LYS 4 3.033 4.209 4.209 18 HA LYS 4 HA LYS 4 0.188 4.838 4.838 19 1HB LYS 4 2HB LYS 4 2.665 6.115 6.115 20 2HB LYS 4 1HB LYS 4 1.671 6.045 6.045 21 1HG LYS 4 2HG LYS 4 -0.246 6.961 6.961 22 2HG LYS 4 1HG LYS 4 0.889 7.204 7.204 23 1HD LYS 4 2HD LYS 4 0.585 9.264 9.264 24 2HD LYS 4 1HD LYS 4 2.251 8.685 8.685 25 1HE LYS 4 2HE LYS 4 0.595 7.497 7.497 26 2HE LYS 4 1HE LYS 4 0.715 9.253 9.253 27 1HZ LYS 4 1HZ LYS 4 3.162 8.976 8.976 28 2HZ LYS 4 3HZ LYS 4 2.943 7.299 7.299 29 3HZ LYS 4 2HZ LYS 4 2.532 8.323 8.323 30 H CYS 5 H CYS 5 -0.384 5.256 5.256 31 HA CYS 5 HA CYS 5 0.249 2.719 2.719 32 1HB CYS 5 2HB CYS 5 -2.457 3.830 3.830 33 2HB CYS 5 1HB CYS 5 -2.255 2.848 2.848 34 H ASP 6 H ASP 6 -0.768 2.961 2.961 35 HA ASP 6 HA ASP 6 0.389 5.425 5.425 36 1HB ASP 6 2HB ASP 6 0.161 2.846 2.846 37 2HB ASP 6 1HB ASP 6 -1.101 3.683 3.683 38 H ASP 7 H ASP 7 -2.518 4.804 4.804 39 HA ASP 7 HA ASP 7 -4.038 6.484 6.484 40 1HB ASP 7 2HB ASP 7 -6.015 5.718 5.718 41 2HB ASP 7 1HB ASP 7 -5.279 4.515 4.515 42 H GLU 8 H GLU 8 -2.458 6.566 6.566 43 HA GLU 8 HA GLU 8 -4.123 8.782 8.782 44 1HB GLU 8 2HB GLU 8 -1.547 7.900 7.900 45 2HB GLU 8 1HB GLU 8 -3.026 8.484 8.484 46 1HG GLU 8 2HG GLU 8 -4.141 6.350 6.350 47 2HG GLU 8 1HG GLU 8 -2.509 5.769 5.769 48 H GLY 9 H GLY 9 -2.701 9.217 9.217 49 1HA GLY 9 2HA GLY 9 -1.435 10.937 10.937 50 2HA GLY 9 1HA GLY 9 -1.484 11.751 11.751 51 HA PRO 10 HA PRO 10 2.804 9.992 9.992 52 1HB PRO 10 2HB PRO 10 4.038 12.334 12.334 53 2HB PRO 10 1HB PRO 10 3.279 11.244 11.244 54 1HG PRO 10 2HG PRO 10 2.338 13.871 13.871 55 2HG PRO 10 1HG PRO 10 2.008 13.072 13.072 56 1HD PRO 10 2HD PRO 10 0.257 13.204 13.204 57 2HD PRO 10 1HD PRO 10 0.061 12.169 12.169 58 H ASP 11 H ASP 11 1.848 13.128 13.128 59 HA ASP 11 HA ASP 11 3.970 13.598 13.598 60 1HB ASP 11 2HB ASP 11 1.006 14.070 14.070 61 2HB ASP 11 1HB ASP 11 2.082 14.473 14.473 62 H ILE 12 H ILE 12 4.451 12.914 12.914 63 HA ILE 12 HA ILE 12 3.121 10.351 10.351 64 HB ILE 12 HB ILE 12 5.404 10.081 10.081 65 1HG1 ILE 12 2HG1 ILE 12 7.272 11.128 11.128 66 2HG1 ILE 12 1HG1 ILE 12 6.096 12.022 12.022 67 1HG2 ILE 12 1HG2 ILE 12 4.806 9.675 9.675 68 2HG2 ILE 12 3HG2 ILE 12 6.393 9.238 9.238 69 3HG2 ILE 12 2HG2 ILE 12 4.942 8.474 8.474 70 1HD1 ILE 12 1HD1 ILE 12 5.794 12.233 12.233 71 2HD1 ILE 12 3HD1 ILE 12 7.212 13.021 13.021 72 3HD1 ILE 12 2HD1 ILE 12 5.597 13.468 13.468 73 H ARG 13 H ARG 13 3.703 13.583 13.583 74 HA ARG 13 HA ARG 13 3.457 13.076 13.076 75 1HB ARG 13 2HB ARG 13 3.799 15.581 15.581 76 2HB ARG 13 1HB ARG 13 3.489 15.635 15.635 77 1HG ARG 13 2HG ARG 13 5.487 13.935 13.935 78 2HG ARG 13 1HG ARG 13 5.896 14.586 14.586 79 1HD ARG 13 2HD ARG 13 7.082 15.967 15.967 80 2HD ARG 13 1HD ARG 13 5.652 16.910 16.910 81 HE ARG 13 HE ARG 13 4.670 15.988 15.988 82 1HH1 ARG 13 1HH2 ARG 13 7.680 14.718 14.718 83 2HH1 ARG 13 2HH2 ARG 13 8.277 15.518 15.518 84 1HH2 ARG 13 2HH1 ARG 13 5.591 17.699 17.699 85 2HH2 ARG 13 1HH1 ARG 13 7.095 17.206 17.206 86 H THR 14 H THR 14 1.363 13.170 13.170 87 HA THR 14 HA THR 14 -0.842 14.157 14.157 88 HB THR 14 HB THR 14 -0.762 14.454 14.454 89 HG1 THR 14 HG1 THR 14 -0.279 16.414 16.414 90 1HG2 THR 14 1HG2 THR 14 -2.618 15.266 15.266 91 2HG2 THR 14 3HG2 THR 14 -2.502 16.278 16.278 92 3HG2 THR 14 2HG2 THR 14 -2.998 14.592 14.592 93 H ALA 15 H ALA 15 -1.278 11.950 11.950 94 HA ALA 15 HA ALA 15 -3.224 10.606 10.606 95 1HB ALA 15 2HB ALA 15 -0.417 9.527 9.527 96 2HB ALA 15 1HB ALA 15 -1.879 8.621 8.621 97 3HB ALA 15 3HB ALA 15 -1.509 10.112 10.112 98 HA PRO 16 HA PRO 16 -3.328 8.536 8.536 99 1HB PRO 16 2HB PRO 16 -5.354 6.806 6.806 100 2HB PRO 16 1HB PRO 16 -5.607 8.532 8.532 101 1HG PRO 16 2HG PRO 16 -5.689 7.034 7.034 102 2HG PRO 16 1HG PRO 16 -6.485 8.551 8.551 103 1HD PRO 16 2HD PRO 16 -4.128 8.261 8.261 104 2HD PRO 16 1HD PRO 16 -4.805 9.781 9.781 105 H LEU 17 H LEU 17 -1.683 7.377 7.377 106 HA LEU 17 HA LEU 17 -0.612 5.364 5.364 107 1HB LEU 17 2HB LEU 17 -0.657 5.486 5.486 108 2HB LEU 17 1HB LEU 17 0.118 4.140 4.140 109 HG LEU 17 HG LEU 17 1.704 6.002 6.002 110 1HD1 LEU 17 2HD1 LEU 17 1.854 4.428 4.428 111 2HD1 LEU 17 1HD1 LEU 17 1.306 5.814 5.814 112 3HD1 LEU 17 3HD1 LEU 17 2.820 5.902 5.902 113 1HD2 LEU 17 1HD2 LEU 17 -0.195 7.735 7.735 114 2HD2 LEU 17 3HD2 LEU 17 1.457 8.147 8.147 115 3HD2 LEU 17 2HD2 LEU 17 0.316 7.586 7.586 116 H THR 18 H THR 18 -2.954 4.761 4.761 117 HA THR 18 HA THR 18 -4.270 2.698 2.698 118 HB THR 18 HB THR 18 -5.985 2.732 2.732 119 HG1 THR 18 HG1 THR 18 -5.280 3.983 3.983 120 1HG2 THR 18 3HG2 THR 18 -5.440 4.978 4.978 121 2HG2 THR 18 2HG2 THR 18 -4.859 5.497 5.497 122 3HG2 THR 18 1HG2 THR 18 -6.542 5.010 5.010 123 H GLY 19 H GLY 19 -1.496 2.621 2.621 124 1HA GLY 19 2HA GLY 19 -1.962 0.147 0.147 125 2HA GLY 19 1HA GLY 19 -0.429 1.012 1.012 126 H THR 20 H THR 20 -0.618 -1.797 -1.797 127 HA THR 20 HA THR 20 0.334 -2.002 -2.002 128 HB THR 20 HB THR 20 -1.415 -4.191 -4.191 129 HG1 THR 20 HG1 THR 20 -2.333 -1.908 -1.908 130 1HG2 THR 20 3HG2 THR 20 -0.313 -3.278 -3.278 131 2HG2 THR 20 2HG2 THR 20 -1.927 -3.988 -3.988 132 3HG2 THR 20 1HG2 THR 20 -0.568 -4.915 -4.915 133 H VAL 21 H VAL 21 2.392 -2.721 -2.721 134 HA VAL 21 HA VAL 21 3.175 -4.264 -4.264 135 HB VAL 21 HB VAL 21 4.686 -3.403 -3.403 136 1HG1 VAL 21 1HG1 VAL 21 5.314 -5.481 -5.481 137 2HG1 VAL 21 3HG1 VAL 21 6.369 -4.122 -4.122 138 3HG1 VAL 21 2HG1 VAL 21 6.356 -4.793 -4.793 139 1HG2 VAL 21 3HG2 VAL 21 3.873 -1.764 -1.764 140 2HG2 VAL 21 2HG2 VAL 21 5.541 -1.664 -1.664 141 3HG2 VAL 21 1HG2 VAL 21 5.169 -2.495 -2.495 142 H ASP 22 H ASP 22 3.019 -6.446 -6.446 143 HA ASP 22 HA ASP 22 2.788 -7.972 -7.972 144 1HB ASP 22 2HB ASP 22 1.869 -8.637 -8.637 145 2HB ASP 22 1HB ASP 22 1.764 -9.751 -9.751 146 H LEU 23 H LEU 23 4.468 -9.286 -9.286 147 HA LEU 23 HA LEU 23 6.794 -9.481 -9.481 148 1HB LEU 23 2HB LEU 23 5.972 -10.751 -10.751 149 2HB LEU 23 1HB LEU 23 7.441 -11.268 -11.268 150 HG LEU 23 HG LEU 23 7.934 -9.492 -9.492 151 1HD1 LEU 23 2HD1 LEU 23 8.862 -9.665 -9.665 152 2HD1 LEU 23 1HD1 LEU 23 8.223 -8.021 -8.021 153 3HD1 LEU 23 3HD1 LEU 23 9.450 -8.479 -8.479 154 1HD2 LEU 23 2HD2 LEU 23 5.570 -8.461 -8.461 155 2HD2 LEU 23 1HD2 LEU 23 6.917 -7.367 -7.367 156 3HD2 LEU 23 3HD2 LEU 23 6.334 -7.597 -7.597 157 H GLY 24 H GLY 24 6.990 -10.838 -10.838 158 1HA GLY 24 2HA GLY 24 7.068 -13.205 -13.205 159 2HA GLY 24 1HA GLY 24 5.553 -13.457 -13.457 160 H SER 25 H SER 25 3.650 -12.179 -12.179 161 HA SER 25 HA SER 25 3.697 -10.922 -10.922 162 1HB SER 25 2HB SER 25 3.042 -13.863 -13.863 163 2HB SER 25 1HB SER 25 2.332 -12.824 -12.824 164 HG SER 25 HG SER 25 4.852 -13.820 -13.820 165 H CYS 26 H CYS 26 1.481 -10.384 -10.384 166 HA CYS 26 HA CYS 26 -0.235 -9.610 -9.610 167 1HB CYS 26 2HB CYS 26 -0.784 -10.105 -10.105 168 2HB CYS 26 1HB CYS 26 -1.996 -9.443 -9.443 169 H ASN 27 H ASN 27 -2.769 -10.476 -10.476 170 HA ASN 27 HA ASN 27 -2.916 -13.385 -13.385 171 1HB ASN 27 2HB ASN 27 -2.379 -12.154 -12.154 172 2HB ASN 27 1HB ASN 27 -3.966 -12.926 -12.926 173 1HD2 ASN 27 2HD2 ASN 27 -2.262 -15.956 -15.956 174 2HD2 ASN 27 1HD2 ASN 27 -3.362 -14.796 -14.796 175 H ALA 28 H ALA 28 -5.208 -14.123 -14.123 176 HA ALA 28 HA ALA 28 -7.110 -12.585 -12.585 177 1HB ALA 28 1HB ALA 28 -7.139 -14.975 -14.975 178 2HB ALA 28 3HB ALA 28 -8.634 -14.047 -14.047 179 3HB ALA 28 2HB ALA 28 -8.070 -14.622 -14.622 180 H GLY 29 H GLY 29 -8.925 -11.321 -11.321 181 1HA GLY 29 2HA GLY 29 -10.070 -9.926 -9.926 182 2HA GLY 29 1HA GLY 29 -8.982 -10.489 -10.489 183 H TRP 30 H TRP 30 -7.214 -9.573 -9.573 184 HA TRP 30 HA TRP 30 -6.901 -6.779 -6.779 185 1HB TRP 30 2HB TRP 30 -4.702 -8.776 -8.776 186 2HB TRP 30 1HB TRP 30 -4.422 -7.048 -7.048 187 HD1 TRP 30 HD1 TRP 30 -5.582 -10.154 -10.154 188 HE1 TRP 30 HE1 TRP 30 -5.350 -9.695 -9.695 189 HE3 TRP 30 HE3 TRP 30 -4.295 -5.212 -5.212 190 HZ2 TRP 30 HZ2 TRP 30 -4.705 -7.521 -7.521 191 HZ3 TRP 30 HZ3 TRP 30 -3.879 -3.974 -3.974 192 HH2 TRP 30 HH2 TRP 30 -4.082 -5.120 -5.120 193 H GLU 31 H GLU 31 -5.698 -5.412 -5.412 194 HA GLU 31 HA GLU 31 -6.013 -6.428 -6.428 195 1HB GLU 31 2HB GLU 31 -8.068 -5.084 -5.084 196 2HB GLU 31 1HB GLU 31 -7.005 -3.679 -3.679 197 1HG GLU 31 2HG GLU 31 -6.572 -4.120 -4.120 198 2HG GLU 31 1HG GLU 31 -7.550 -5.586 -5.586 199 H LYS 32 H LYS 32 -3.870 -6.301 -6.301 200 HA LYS 32 HA LYS 32 -1.862 -4.646 -4.646 201 1HB LYS 32 2HB LYS 32 -1.812 -6.469 -6.469 202 2HB LYS 32 1HB LYS 32 -2.103 -5.117 -5.117 203 1HG LYS 32 2HG LYS 32 -0.094 -4.010 -4.010 204 2HG LYS 32 1HG LYS 32 0.127 -5.110 -5.110 205 1HD LYS 32 2HD LYS 32 1.398 -6.397 -6.397 206 2HD LYS 32 1HD LYS 32 -0.058 -6.765 -6.765 207 1HE LYS 32 2HE LYS 32 0.586 -4.281 -4.281 208 2HE LYS 32 1HE LYS 32 2.183 -4.964 -4.964 209 1HZ LYS 32 2HZ LYS 32 0.261 -6.723 -6.723 210 2HZ LYS 32 1HZ LYS 32 0.806 -5.414 -5.414 211 3HZ LYS 32 3HZ LYS 32 1.921 -6.522 -6.522 212 H CYS 33 H CYS 33 -1.518 -2.475 -2.475 213 HA CYS 33 HA CYS 33 -3.194 -0.819 -0.819 214 1HB CYS 33 2HB CYS 33 -3.094 0.947 0.947 215 2HB CYS 33 1HB CYS 33 -3.615 -0.534 -0.534 216 H ALA 34 H ALA 34 -0.051 -1.863 -1.863 217 HA ALA 34 HA ALA 34 1.016 0.341 0.341 218 1HB ALA 34 3HB ALA 34 2.005 -0.547 -0.547 219 2HB ALA 34 2HB ALA 34 3.160 0.044 0.044 220 3HB ALA 34 1HB ALA 34 1.849 1.087 1.087 221 H SER 35 H SER 35 2.018 -0.550 -0.550 222 HA SER 35 HA SER 35 2.277 -3.247 -3.247 223 1HB SER 35 2HB SER 35 2.756 -1.366 -1.366 224 2HB SER 35 1HB SER 35 4.310 -1.142 -1.142 225 HG SER 35 HG SER 35 5.041 -2.820 -2.820 226 H TYR 36 H TYR 36 4.282 -1.319 -1.319 227 HA TYR 36 HA TYR 36 5.590 -3.762 -3.762 228 1HB TYR 36 2HB TYR 36 6.916 -2.628 -2.628 229 2HB TYR 36 1HB TYR 36 7.463 -1.545 -1.545 230 HD1 TYR 36 HD1 TYR 36 6.672 -5.210 -5.210 231 HD2 TYR 36 HD2 TYR 36 9.635 -2.163 -2.163 232 HE1 TYR 36 HE1 TYR 36 8.281 -6.931 -6.931 233 HE2 TYR 36 HE2 TYR 36 11.245 -3.885 -3.885 234 HH TYR 36 HH TYR 36 10.529 -7.310 -7.310 235 H TYR 37 H TYR 37 7.724 -2.003 -2.003 236 HA TYR 37 HA TYR 37 6.520 0.068 0.068 237 1HB TYR 37 2HB TYR 37 5.152 -1.626 -1.626 238 2HB TYR 37 1HB TYR 37 6.540 -2.691 -2.691 239 HD1 TYR 37 HD2 TYR 37 5.995 0.961 0.961 240 HD2 TYR 37 HD1 TYR 37 7.039 -2.886 -2.886 241 HE1 TYR 37 HE2 TYR 37 6.446 1.999 1.999 242 HE2 TYR 37 HE1 TYR 37 7.490 -1.849 -1.849 243 HH TYR 37 HH TYR 37 6.968 1.638 1.638 244 H THR 38 H THR 38 8.397 -2.407 -2.407 245 HA THR 38 HA THR 38 10.740 -0.560 -0.560 246 HB THR 38 HB THR 38 9.878 -1.081 -1.081 247 HG1 THR 38 HG1 THR 38 11.895 -2.053 -2.053 248 1HG2 THR 38 2HG2 THR 38 9.481 -3.629 -3.629 249 2HG2 THR 38 1HG2 THR 38 10.761 -3.842 -3.842 250 3HG2 THR 38 3HG2 THR 38 9.211 -3.151 -3.151 251 H ILE 39 H ILE 39 12.880 -2.004 -2.004 252 HA ILE 39 HA ILE 39 13.050 -3.648 -3.648 253 HB ILE 39 HB ILE 39 15.024 -2.957 -2.957 254 1HG1 ILE 39 2HG1 ILE 39 14.457 -1.148 -1.148 255 2HG1 ILE 39 1HG1 ILE 39 16.100 -1.712 -1.712 256 1HG2 ILE 39 1HG2 ILE 39 15.330 -4.739 -4.739 257 2HG2 ILE 39 3HG2 ILE 39 16.706 -3.997 -3.997 258 3HG2 ILE 39 2HG2 ILE 39 15.677 -5.138 -5.138 259 1HD1 ILE 39 2HD1 ILE 39 14.447 -3.356 -3.356 260 2HD1 ILE 39 1HD1 ILE 39 13.803 -1.726 -1.726 261 3HD1 ILE 39 3HD1 ILE 39 15.495 -2.056 -2.056 262 H ILE 40 H ILE 40 12.140 -4.268 -4.268 263 HA ILE 40 HA ILE 40 12.437 -7.184 -7.184 264 HB ILE 40 HB ILE 40 14.219 -6.043 -6.043 265 1HG1 ILE 40 2HG1 ILE 40 14.283 -8.389 -8.389 266 2HG1 ILE 40 1HG1 ILE 40 14.159 -8.202 -8.202 267 1HG2 ILE 40 2HG2 ILE 40 12.065 -5.218 -5.218 268 2HG2 ILE 40 1HG2 ILE 40 12.282 -6.789 -6.789 269 3HG2 ILE 40 3HG2 ILE 40 13.590 -5.606 -5.606 270 1HD1 ILE 40 3HD1 ILE 40 11.773 -8.643 -8.643 271 2HD1 ILE 40 2HD1 ILE 40 12.607 -9.939 -9.939 272 3HD1 ILE 40 1HD1 ILE 40 11.788 -8.667 -8.667 273 H ALA 41 H ALA 41 10.118 -5.517 -5.517 274 HA ALA 41 HA ALA 41 8.193 -7.054 -7.054 275 1HB ALA 41 3HB ALA 41 9.372 -5.069 -5.069 276 2HB ALA 41 2HB ALA 41 7.791 -4.430 -4.430 277 3HB ALA 41 1HB ALA 41 7.912 -5.993 -5.993 278 H ASP 42 H ASP 42 5.957 -6.138 -6.138 279 HA ASP 42 HA ASP 42 5.869 -4.321 -4.321 280 1HB ASP 42 2HB ASP 42 5.049 -6.889 -6.889 281 2HB ASP 42 1HB ASP 42 3.575 -6.126 -6.126 282 H CYS 43 H CYS 43 2.873 -4.304 -4.304 283 HA CYS 43 HA CYS 43 2.307 -3.131 -3.131 284 1HB CYS 43 2HB CYS 43 3.138 -1.397 -1.397 285 2HB CYS 43 1HB CYS 43 1.717 -0.869 -0.869 286 H CYS 44 H CYS 44 0.451 -4.426 -4.426 287 HA CYS 44 HA CYS 44 -1.448 -4.064 -4.064 288 1HB CYS 44 2HB CYS 44 -0.802 -6.236 -6.236 289 2HB CYS 44 1HB CYS 44 -2.533 -5.897 -5.897 290 H ARG 45 H ARG 45 -3.678 -3.513 -3.513 291 HA ARG 45 HA ARG 45 -3.979 -2.009 -2.009 292 1HB ARG 45 2HB ARG 45 -4.266 -1.105 -1.105 293 2HB ARG 45 1HB ARG 45 -5.924 -1.360 -1.360 294 1HG ARG 45 2HG ARG 45 -4.948 -0.147 -0.147 295 2HG ARG 45 1HG ARG 45 -3.877 0.566 0.566 296 1HD ARG 45 2HD ARG 45 -6.901 0.529 0.529 297 2HD ARG 45 1HD ARG 45 -5.965 1.902 1.902 298 HE ARG 45 HE ARG 45 -4.815 1.768 1.768 299 1HH1 ARG 45 1HH2 ARG 45 -6.443 -0.429 -0.429 300 2HH1 ARG 45 2HH2 ARG 45 -7.729 0.408 0.408 301 1HH2 ARG 45 2HH1 ARG 45 -7.171 3.402 3.402 302 2HH2 ARG 45 1HH1 ARG 45 -8.142 2.578 2.578 303 H LYS 46 H LYS 46 -5.264 -3.108 -3.108 304 HA LYS 46 HA LYS 46 -6.857 -5.345 -5.345 305 1HB LYS 46 2HB LYS 46 -6.219 -3.981 -3.981 306 2HB LYS 46 1HB LYS 46 -7.933 -3.599 -3.599 307 1HG LYS 46 2HG LYS 46 -8.503 -5.958 -5.958 308 2HG LYS 46 1HG LYS 46 -6.797 -6.407 -6.407 309 1HD LYS 46 2HD LYS 46 -6.563 -6.104 -6.104 310 2HD LYS 46 1HD LYS 46 -7.609 -4.683 -4.683 311 1HE LYS 46 2HE LYS 46 -9.262 -6.881 -6.881 312 2HE LYS 46 1HE LYS 46 -8.263 -7.405 -7.405 313 1HZ LYS 46 3HZ LYS 46 -9.155 -4.753 -4.753 314 2HZ LYS 46 2HZ LYS 46 -10.485 -5.761 -5.761 315 3HZ LYS 46 1HZ LYS 46 -9.424 -6.126 -6.126 316 H LYS 47 H LYS 47 -8.065 -4.925 -4.925 317 HA LYS 47 HA LYS 47 -9.831 -4.030 -4.030 318 1HB LYS 47 2HB LYS 47 -11.226 -4.022 -4.022 319 2HB LYS 47 1HB LYS 47 -11.967 -4.210 -4.210 320 1HG LYS 47 2HG LYS 47 -10.049 -6.215 -6.215 321 2HG LYS 47 1HG LYS 47 -10.672 -6.216 -6.216 322 1HD LYS 47 2HD LYS 47 -12.903 -5.917 -5.917 323 2HD LYS 47 1HD LYS 47 -11.921 -7.239 -7.239 324 1HE LYS 47 2HE LYS 47 -12.857 -8.548 -8.548 325 2HE LYS 47 1HE LYS 47 -11.922 -7.637 -7.637 326 1HZ LYS 47 2HZ LYS 47 -14.281 -6.256 -6.256 327 2HZ LYS 47 1HZ LYS 47 -14.635 -7.758 -7.758 328 3HZ LYS 47 3HZ LYS 47 -13.736 -6.603 -6.603 329 H LYS 48 H LYS 48 -9.034 -1.950 -1.950 330 HA LYS 48 HA LYS 48 -8.825 0.397 0.397 331 1HB LYS 48 2HB LYS 48 -11.591 0.224 0.224 332 2HB LYS 48 1HB LYS 48 -10.931 1.499 1.499 333 1HG LYS 48 2HG LYS 48 -10.611 -0.784 -0.784 334 2HG LYS 48 1HG LYS 48 -12.170 -1.043 -1.043 335 1HD LYS 48 2HD LYS 48 -11.476 1.581 1.581 336 2HD LYS 48 1HD LYS 48 -12.199 0.247 0.247 337 1HE LYS 48 2HE LYS 48 -14.009 0.197 0.197 338 2HE LYS 48 1HE LYS 48 -13.365 1.745 1.745 339 1HZ LYS 48 3HZ LYS 48 -13.623 1.946 1.946 340 2HZ LYS 48 2HZ LYS 48 -15.050 1.193 1.193 341 3HZ LYS 48 1HZ LYS 48 -14.589 2.695 2.695 342 1H NH2 49 1HT LYS 48 -9.950 2.222 2.222 343 2H NH2 49 2HT LYS 48 -9.245 1.918 1.918 Start of MODEL 13 1 1H ALA 1 2H ALA 1 3.387 -3.715 -3.715 2 2H ALA 1 1H ALA 1 4.936 -4.374 -4.374 3 3H ALA 1 3H ALA 1 3.973 -3.980 -3.980 4 HA ALA 1 HA ALA 1 4.956 -2.009 -2.009 5 1HB ALA 1 1HB ALA 1 6.194 -3.169 -3.169 6 2HB ALA 1 3HB ALA 1 6.290 -1.414 -1.414 7 3HB ALA 1 2HB ALA 1 6.958 -2.449 -2.449 8 H ALA 2 H ALA 2 3.030 -0.803 -0.803 9 HA ALA 2 HA ALA 2 1.270 -0.280 -0.280 10 1HB ALA 2 2HB ALA 2 1.097 0.636 0.636 11 2HB ALA 2 1HB ALA 2 2.310 1.842 1.842 12 3HB ALA 2 3HB ALA 2 0.747 1.832 1.832 13 H CYS 3 H CYS 3 1.352 0.811 0.811 14 HA CYS 3 HA CYS 3 3.451 2.818 2.818 15 1HB CYS 3 2HB CYS 3 4.381 1.662 1.662 16 2HB CYS 3 1HB CYS 3 4.562 0.648 0.648 17 H LYS 4 H LYS 4 2.937 4.156 4.156 18 HA LYS 4 HA LYS 4 0.115 4.201 4.201 19 1HB LYS 4 2HB LYS 4 2.475 5.929 5.929 20 2HB LYS 4 1HB LYS 4 1.308 5.975 5.975 21 1HG LYS 4 2HG LYS 4 -0.142 7.178 7.178 22 2HG LYS 4 1HG LYS 4 -0.052 6.018 6.018 23 1HD LYS 4 2HD LYS 4 0.742 8.104 8.104 24 2HD LYS 4 1HD LYS 4 2.166 7.092 7.092 25 1HE LYS 4 2HE LYS 4 1.489 8.601 8.601 26 2HE LYS 4 1HE LYS 4 1.786 9.660 9.660 27 1HZ LYS 4 1HZ LYS 4 3.826 8.190 8.190 28 2HZ LYS 4 3HZ LYS 4 3.593 7.674 7.674 29 3HZ LYS 4 2HZ LYS 4 3.879 9.316 9.316 30 H CYS 5 H CYS 5 -0.061 4.806 4.806 31 HA CYS 5 HA CYS 5 1.367 2.690 2.690 32 1HB CYS 5 2HB CYS 5 -1.411 2.564 2.564 33 2HB CYS 5 1HB CYS 5 -1.286 2.597 2.597 34 H ASP 6 H ASP 6 0.490 2.913 2.913 35 HA ASP 6 HA ASP 6 0.951 5.740 5.740 36 1HB ASP 6 2HB ASP 6 1.917 3.562 3.562 37 2HB ASP 6 1HB ASP 6 0.396 3.622 3.622 38 H ASP 7 H ASP 7 -1.681 4.468 4.468 39 HA ASP 7 HA ASP 7 -3.433 6.053 6.053 40 1HB ASP 7 2HB ASP 7 -3.443 3.093 3.093 41 2HB ASP 7 1HB ASP 7 -5.024 3.864 3.864 42 H GLU 8 H GLU 8 -2.436 6.054 6.054 43 HA GLU 8 HA GLU 8 -4.897 5.516 5.516 44 1HB GLU 8 2HB GLU 8 -2.250 6.698 6.698 45 2HB GLU 8 1HB GLU 8 -3.552 6.139 6.139 46 1HG GLU 8 2HG GLU 8 -3.300 3.872 3.872 47 2HG GLU 8 1HG GLU 8 -1.752 4.503 4.503 48 H GLY 9 H GLY 9 -5.024 7.570 7.570 49 1HA GLY 9 2HA GLY 9 -6.361 9.580 9.580 50 2HA GLY 9 1HA GLY 9 -5.831 9.834 9.834 51 HA PRO 10 HA PRO 10 -3.047 12.116 12.116 52 1HB PRO 10 2HB PRO 10 -4.459 14.434 14.434 53 2HB PRO 10 1HB PRO 10 -4.628 13.017 13.017 54 1HG PRO 10 2HG PRO 10 -6.486 14.064 14.064 55 2HG PRO 10 1HG PRO 10 -6.831 13.097 13.097 56 1HD PRO 10 2HD PRO 10 -6.689 12.148 12.148 57 2HD PRO 10 1HD PRO 10 -6.773 11.153 11.153 58 H ASP 11 H ASP 11 -3.066 11.903 11.903 59 HA ASP 11 HA ASP 11 -2.878 14.665 14.665 60 1HB ASP 11 2HB ASP 11 -2.226 13.426 13.426 61 2HB ASP 11 1HB ASP 11 -3.858 13.130 13.130 62 H ILE 12 H ILE 12 -0.758 14.517 14.517 63 HA ILE 12 HA ILE 12 1.648 13.430 13.430 64 HB ILE 12 HB ILE 12 1.015 15.247 15.247 65 1HG1 ILE 12 2HG1 ILE 12 3.313 14.279 14.279 66 2HG1 ILE 12 1HG1 ILE 12 3.328 15.949 15.949 67 1HG2 ILE 12 1HG2 ILE 12 0.286 16.865 16.865 68 2HG2 ILE 12 3HG2 ILE 12 1.990 17.075 17.075 69 3HG2 ILE 12 2HG2 ILE 12 1.399 17.543 17.543 70 1HD1 ILE 12 2HD1 ILE 12 3.315 16.307 16.307 71 2HD1 ILE 12 1HD1 ILE 12 4.255 14.823 14.823 72 3HD1 ILE 12 3HD1 ILE 12 4.772 16.283 16.283 73 H ARG 13 H ARG 13 0.131 15.964 15.964 74 HA ARG 13 HA ARG 13 2.513 16.148 16.148 75 1HB ARG 13 2HB ARG 13 0.983 17.762 17.762 76 2HB ARG 13 1HB ARG 13 1.431 18.243 18.243 77 1HG ARG 13 2HG ARG 13 -0.710 18.153 18.153 78 2HG ARG 13 1HG ARG 13 -0.958 16.568 16.568 79 1HD ARG 13 2HD ARG 13 -2.369 18.525 18.525 80 2HD ARG 13 1HD ARG 13 -1.543 17.506 17.506 81 HE ARG 13 HE ARG 13 -0.223 20.016 20.016 82 1HH1 ARG 13 1HH2 ARG 13 -2.428 18.836 18.836 83 2HH1 ARG 13 2HH2 ARG 13 -1.598 19.468 19.468 84 1HH2 ARG 13 2HH1 ARG 13 1.175 20.504 20.504 85 2HH2 ARG 13 1HH1 ARG 13 0.441 20.412 20.412 86 H THR 14 H THR 14 -0.630 14.614 14.614 87 HA THR 14 HA THR 14 0.087 13.144 13.144 88 HB THR 14 HB THR 14 -2.507 13.632 13.632 89 HG1 THR 14 HG1 THR 14 -2.934 15.784 15.784 90 1HG2 THR 14 3HG2 THR 14 -0.100 15.327 15.327 91 2HG2 THR 14 2HG2 THR 14 -1.632 15.352 15.352 92 3HG2 THR 14 1HG2 THR 14 -0.659 13.882 13.882 93 H ALA 15 H ALA 15 -1.238 11.203 11.203 94 HA ALA 15 HA ALA 15 -3.178 10.491 10.491 95 1HB ALA 15 3HB ALA 15 -0.383 9.877 9.877 96 2HB ALA 15 2HB ALA 15 -1.303 8.384 8.384 97 3HB ALA 15 1HB ALA 15 -1.749 9.547 9.547 98 HA PRO 16 HA PRO 16 -4.324 7.835 7.835 99 1HB PRO 16 2HB PRO 16 -6.168 6.344 6.344 100 2HB PRO 16 1HB PRO 16 -6.448 8.020 8.020 101 1HG PRO 16 2HG PRO 16 -5.895 6.924 6.924 102 2HG PRO 16 1HG PRO 16 -6.754 8.400 8.400 103 1HD PRO 16 2HD PRO 16 -4.081 8.228 8.228 104 2HD PRO 16 1HD PRO 16 -4.867 9.666 9.666 105 H LEU 17 H LEU 17 -2.216 6.934 6.934 106 HA LEU 17 HA LEU 17 -1.116 4.949 4.949 107 1HB LEU 17 2HB LEU 17 -1.679 4.675 4.675 108 2HB LEU 17 1HB LEU 17 -0.701 3.499 3.499 109 HG LEU 17 HG LEU 17 -0.148 6.455 6.455 110 1HD1 LEU 17 3HD1 LEU 17 0.478 4.494 4.494 111 2HD1 LEU 17 2HD1 LEU 17 1.786 4.234 4.234 112 3HD1 LEU 17 1HD1 LEU 17 1.622 5.792 5.792 113 1HD2 LEU 17 1HD2 LEU 17 0.915 4.449 4.449 114 2HD2 LEU 17 3HD2 LEU 17 0.544 6.156 6.156 115 3HD2 LEU 17 2HD2 LEU 17 2.000 5.685 5.685 116 H THR 18 H THR 18 -3.182 4.417 4.417 117 HA THR 18 HA THR 18 -4.847 2.300 2.300 118 HB THR 18 HB THR 18 -5.919 3.917 3.917 119 HG1 THR 18 HG1 THR 18 -6.637 2.320 2.320 120 1HG2 THR 18 1HG2 THR 18 -3.841 2.941 2.941 121 2HG2 THR 18 3HG2 THR 18 -5.286 3.824 3.824 122 3HG2 THR 18 2HG2 THR 18 -4.101 4.591 4.591 123 H GLY 19 H GLY 19 -1.809 2.164 2.164 124 1HA GLY 19 2HA GLY 19 -2.033 -0.277 -0.277 125 2HA GLY 19 1HA GLY 19 -0.567 0.688 0.688 126 H THR 20 H THR 20 -0.374 -2.027 -2.027 127 HA THR 20 HA THR 20 0.320 -2.093 -2.093 128 HB THR 20 HB THR 20 -1.525 -4.131 -4.131 129 HG1 THR 20 HG1 THR 20 -1.923 -2.421 -2.421 130 1HG2 THR 20 2HG2 THR 20 -0.171 -4.029 -4.029 131 2HG2 THR 20 1HG2 THR 20 -1.535 -5.087 -5.087 132 3HG2 THR 20 3HG2 THR 20 -0.012 -5.282 -5.282 133 H VAL 21 H VAL 21 2.419 -2.722 -2.722 134 HA VAL 21 HA VAL 21 3.594 -4.076 -4.076 135 HB VAL 21 HB VAL 21 4.570 -3.568 -3.568 136 1HG1 VAL 21 2HG1 VAL 21 5.587 -5.395 -5.395 137 2HG1 VAL 21 1HG1 VAL 21 6.759 -4.124 -4.124 138 3HG1 VAL 21 3HG1 VAL 21 6.145 -5.142 -5.142 139 1HG2 VAL 21 1HG2 VAL 21 4.258 -1.670 -1.670 140 2HG2 VAL 21 3HG2 VAL 21 5.883 -1.841 -1.841 141 3HG2 VAL 21 2HG2 VAL 21 5.526 -2.433 -2.433 142 H ASP 22 H ASP 22 3.380 -6.200 -6.200 143 HA ASP 22 HA ASP 22 2.865 -8.093 -8.093 144 1HB ASP 22 2HB ASP 22 1.217 -7.630 -7.630 145 2HB ASP 22 1HB ASP 22 2.190 -8.969 -8.969 146 H LEU 23 H LEU 23 5.080 -8.582 -8.582 147 HA LEU 23 HA LEU 23 7.119 -9.040 -9.040 148 1HB LEU 23 2HB LEU 23 6.410 -10.238 -10.238 149 2HB LEU 23 1HB LEU 23 7.644 -11.068 -11.068 150 HG LEU 23 HG LEU 23 8.545 -9.303 -9.303 151 1HD1 LEU 23 2HD1 LEU 23 9.403 -10.046 -10.046 152 2HD1 LEU 23 1HD1 LEU 23 9.183 -8.318 -8.318 153 3HD1 LEU 23 3HD1 LEU 23 10.264 -8.880 -8.880 154 1HD2 LEU 23 1HD2 LEU 23 6.639 -7.714 -7.714 155 2HD2 LEU 23 3HD2 LEU 23 8.218 -6.964 -6.964 156 3HD2 LEU 23 2HD2 LEU 23 7.242 -7.422 -7.422 157 H GLY 24 H GLY 24 6.455 -9.948 -9.948 158 1HA GLY 24 2HA GLY 24 6.753 -12.385 -12.385 159 2HA GLY 24 1HA GLY 24 5.316 -12.703 -12.703 160 H SER 25 H SER 25 3.514 -10.915 -10.915 161 HA SER 25 HA SER 25 3.229 -9.570 -9.570 162 1HB SER 25 2HB SER 25 1.949 -11.426 -11.426 163 2HB SER 25 1HB SER 25 3.709 -11.397 -11.397 164 HG SER 25 HG SER 25 1.991 -13.068 -13.068 165 H CYS 26 H CYS 26 0.969 -9.056 -9.056 166 HA CYS 26 HA CYS 26 -0.704 -8.676 -8.676 167 1HB CYS 26 2HB CYS 26 -1.565 -9.284 -9.284 168 2HB CYS 26 1HB CYS 26 -2.586 -8.542 -8.542 169 H ASN 27 H ASN 27 -2.608 -9.817 -9.817 170 HA ASN 27 HA ASN 27 -2.547 -12.752 -12.752 171 1HB ASN 27 2HB ASN 27 -1.832 -11.593 -11.593 172 2HB ASN 27 1HB ASN 27 -3.534 -11.973 -11.973 173 1HD2 ASN 27 2HD2 ASN 27 -2.075 -15.133 -15.133 174 2HD2 ASN 27 1HD2 ASN 27 -2.528 -13.625 -13.625 175 H ALA 28 H ALA 28 -4.742 -13.714 -13.714 176 HA ALA 28 HA ALA 28 -6.878 -12.724 -12.724 177 1HB ALA 28 2HB ALA 28 -6.460 -14.891 -14.891 178 2HB ALA 28 1HB ALA 28 -7.857 -14.030 -14.030 179 3HB ALA 28 3HB ALA 28 -7.871 -14.611 -14.611 180 H GLY 29 H GLY 29 -8.240 -11.020 -11.020 181 1HA GLY 29 2HA GLY 29 -9.657 -9.582 -9.582 182 2HA GLY 29 1HA GLY 29 -8.699 -9.995 -9.995 183 H TRP 30 H TRP 30 -6.631 -9.403 -9.403 184 HA TRP 30 HA TRP 30 -6.409 -6.507 -6.507 185 1HB TRP 30 2HB TRP 30 -4.205 -8.578 -8.578 186 2HB TRP 30 1HB TRP 30 -3.893 -6.841 -6.841 187 HD1 TRP 30 HD1 TRP 30 -5.092 -9.643 -9.643 188 HE1 TRP 30 HE1 TRP 30 -5.111 -8.790 -8.790 189 HE3 TRP 30 HE3 TRP 30 -4.118 -4.692 -4.692 190 HZ2 TRP 30 HZ2 TRP 30 -4.759 -6.333 -6.333 191 HZ3 TRP 30 HZ3 TRP 30 -3.965 -3.120 -3.120 192 HH2 TRP 30 HH2 TRP 30 -4.285 -3.933 -3.933 193 H GLU 31 H GLU 31 -6.422 -5.253 -5.253 194 HA GLU 31 HA GLU 31 -5.947 -6.586 -6.586 195 1HB GLU 31 2HB GLU 31 -7.016 -4.433 -4.433 196 2HB GLU 31 1HB GLU 31 -8.073 -5.501 -5.501 197 1HG GLU 31 2HG GLU 31 -8.198 -4.061 -4.061 198 2HG GLU 31 1HG GLU 31 -6.564 -3.445 -3.445 199 H LYS 32 H LYS 32 -3.810 -6.403 -6.403 200 HA LYS 32 HA LYS 32 -1.894 -4.627 -4.627 201 1HB LYS 32 2HB LYS 32 -1.811 -6.564 -6.564 202 2HB LYS 32 1HB LYS 32 -1.902 -5.199 -5.199 203 1HG LYS 32 2HG LYS 32 0.121 -4.282 -4.282 204 2HG LYS 32 1HG LYS 32 0.059 -5.160 -5.160 205 1HD LYS 32 2HD LYS 32 0.235 -7.298 -7.298 206 2HD LYS 32 1HD LYS 32 0.751 -6.217 -6.217 207 1HE LYS 32 2HE LYS 32 2.817 -6.632 -6.632 208 2HE LYS 32 1HE LYS 32 2.342 -5.306 -5.306 209 1HZ LYS 32 1HZ LYS 32 1.634 -8.089 -8.089 210 2HZ LYS 32 3HZ LYS 32 3.170 -7.480 -7.480 211 3HZ LYS 32 2HZ LYS 32 1.782 -6.748 -6.748 212 H CYS 33 H CYS 33 -1.541 -2.459 -2.459 213 HA CYS 33 HA CYS 33 -3.205 -0.976 -0.976 214 1HB CYS 33 2HB CYS 33 -2.816 0.978 0.978 215 2HB CYS 33 1HB CYS 33 -3.963 -0.275 -0.275 216 H ALA 34 H ALA 34 -0.076 -1.903 -1.903 217 HA ALA 34 HA ALA 34 1.009 0.242 0.242 218 1HB ALA 34 2HB ALA 34 2.161 -0.625 -0.625 219 2HB ALA 34 1HB ALA 34 3.026 0.368 0.368 220 3HB ALA 34 3HB ALA 34 1.553 0.977 0.977 221 H SER 35 H SER 35 2.180 -0.672 -0.672 222 HA SER 35 HA SER 35 2.486 -3.379 -3.379 223 1HB SER 35 2HB SER 35 3.172 -1.302 -1.302 224 2HB SER 35 1HB SER 35 4.752 -1.526 -1.526 225 HG SER 35 HG SER 35 5.036 -3.086 -3.086 226 H TYR 36 H TYR 36 5.057 -1.330 -1.330 227 HA TYR 36 HA TYR 36 5.978 -3.764 -3.764 228 1HB TYR 36 2HB TYR 36 7.399 -2.763 -2.763 229 2HB TYR 36 1HB TYR 36 7.971 -1.682 -1.682 230 HD1 TYR 36 HD1 TYR 36 7.009 -5.311 -5.311 231 HD2 TYR 36 HD2 TYR 36 10.054 -2.390 -2.390 232 HE1 TYR 36 HE1 TYR 36 8.499 -7.099 -7.099 233 HE2 TYR 36 HE2 TYR 36 11.545 -4.179 -4.179 234 HH TYR 36 HH TYR 36 10.532 -7.595 -7.595 235 H TYR 37 H TYR 37 8.129 -2.068 -2.068 236 HA TYR 37 HA TYR 37 7.106 0.206 0.206 237 1HB TYR 37 2HB TYR 37 5.383 -1.221 -1.221 238 2HB TYR 37 1HB TYR 37 6.589 -2.395 -2.395 239 HD1 TYR 37 HD2 TYR 37 6.624 1.342 1.342 240 HD2 TYR 37 HD1 TYR 37 6.553 -2.357 -2.357 241 HE1 TYR 37 HE2 TYR 37 6.913 2.589 2.589 242 HE2 TYR 37 HE1 TYR 37 6.843 -1.110 -1.110 243 HH TYR 37 HH TYR 37 6.753 2.414 2.414 244 H THR 38 H THR 38 8.376 -2.356 -2.356 245 HA THR 38 HA THR 38 10.901 -0.826 -0.826 246 HB THR 38 HB THR 38 10.732 -3.253 -3.253 247 HG1 THR 38 HG1 THR 38 8.972 -2.223 -2.223 248 1HG2 THR 38 1HG2 THR 38 11.183 -0.324 -0.324 249 2HG2 THR 38 3HG2 THR 38 10.723 -1.255 -1.255 250 3HG2 THR 38 2HG2 THR 38 12.178 -1.684 -1.684 251 H ILE 39 H ILE 39 12.881 -2.459 -2.459 252 HA ILE 39 HA ILE 39 13.632 -3.538 -3.538 253 HB ILE 39 HB ILE 39 14.426 -4.363 -4.363 254 1HG1 ILE 39 2HG1 ILE 39 15.838 -2.752 -2.752 255 2HG1 ILE 39 1HG1 ILE 39 15.012 -2.065 -2.065 256 1HG2 ILE 39 2HG2 ILE 39 14.924 -5.708 -5.708 257 2HG2 ILE 39 1HG2 ILE 39 16.436 -5.074 -5.074 258 3HG2 ILE 39 3HG2 ILE 39 15.446 -6.164 -6.164 259 1HD1 ILE 39 1HD1 ILE 39 16.918 -4.173 -4.173 260 2HD1 ILE 39 3HD1 ILE 39 17.680 -2.799 -2.799 261 3HD1 ILE 39 2HD1 ILE 39 16.734 -2.551 -2.551 262 H ILE 40 H ILE 40 12.307 -5.400 -5.400 263 HA ILE 40 HA ILE 40 11.344 -7.404 -7.404 264 HB ILE 40 HB ILE 40 13.081 -8.487 -8.487 265 1HG1 ILE 40 2HG1 ILE 40 10.701 -9.579 -9.579 266 2HG1 ILE 40 1HG1 ILE 40 11.943 -10.304 -10.304 267 1HG2 ILE 40 1HG2 ILE 40 11.847 -7.271 -7.271 268 2HG2 ILE 40 3HG2 ILE 40 13.171 -8.436 -8.436 269 3HG2 ILE 40 2HG2 ILE 40 13.400 -6.848 -6.848 270 1HD1 ILE 40 3HD1 ILE 40 10.478 -8.209 -8.209 271 2HD1 ILE 40 2HD1 ILE 40 9.408 -9.484 -9.484 272 3HD1 ILE 40 1HD1 ILE 40 10.766 -9.884 -9.884 273 H ALA 41 H ALA 41 10.510 -5.202 -5.202 274 HA ALA 41 HA ALA 41 8.112 -6.598 -6.598 275 1HB ALA 41 1HB ALA 41 9.567 -4.187 -4.187 276 2HB ALA 41 3HB ALA 41 7.840 -3.854 -3.854 277 3HB ALA 41 2HB ALA 41 8.414 -5.104 -5.104 278 H ASP 42 H ASP 42 5.945 -5.342 -5.342 279 HA ASP 42 HA ASP 42 5.710 -4.049 -4.049 280 1HB ASP 42 2HB ASP 42 3.521 -5.494 -5.494 281 2HB ASP 42 1HB ASP 42 5.070 -6.200 -6.200 282 H CYS 43 H CYS 43 3.007 -3.694 -3.694 283 HA CYS 43 HA CYS 43 2.141 -2.612 -2.612 284 1HB CYS 43 2HB CYS 43 2.744 -0.966 -0.966 285 2HB CYS 43 1HB CYS 43 1.552 -0.427 -0.427 286 H CYS 44 H CYS 44 0.167 -3.577 -3.577 287 HA CYS 44 HA CYS 44 -1.542 -3.661 -3.661 288 1HB CYS 44 2HB CYS 44 -1.838 -5.378 -5.378 289 2HB CYS 44 1HB CYS 44 -2.609 -5.609 -5.609 290 H ARG 45 H ARG 45 -3.875 -3.312 -3.312 291 HA ARG 45 HA ARG 45 -4.337 -1.488 -1.488 292 1HB ARG 45 2HB ARG 45 -4.452 -0.554 -0.554 293 2HB ARG 45 1HB ARG 45 -5.941 -1.486 -1.486 294 1HG ARG 45 2HG ARG 45 -6.211 -0.192 -0.192 295 2HG ARG 45 1HG ARG 45 -5.481 1.023 1.023 296 1HD ARG 45 2HD ARG 45 -7.814 -0.620 -0.620 297 2HD ARG 45 1HD ARG 45 -8.076 0.817 0.817 298 HE ARG 45 HE ARG 45 -6.345 1.620 1.620 299 1HH1 ARG 45 1HH2 ARG 45 -9.534 1.787 1.787 300 2HH1 ARG 45 2HH2 ARG 45 -10.138 1.825 1.825 301 1HH2 ARG 45 2HH1 ARG 45 -7.091 1.000 1.000 302 2HH2 ARG 45 1HH1 ARG 45 -8.756 1.380 1.380 303 H LYS 46 H LYS 46 -5.372 -2.726 -2.726 304 HA LYS 46 HA LYS 46 -6.858 -5.037 -5.037 305 1HB LYS 46 2HB LYS 46 -6.350 -3.390 -3.390 306 2HB LYS 46 1HB LYS 46 -8.065 -3.061 -3.061 307 1HG LYS 46 2HG LYS 46 -8.475 -5.542 -5.542 308 2HG LYS 46 1HG LYS 46 -6.782 -5.768 -5.768 309 1HD LYS 46 2HD LYS 46 -7.082 -4.944 -4.944 310 2HD LYS 46 1HD LYS 46 -8.364 -3.838 -3.838 311 1HE LYS 46 2HE LYS 46 -9.970 -5.623 -5.623 312 2HE LYS 46 1HE LYS 46 -8.713 -6.845 -6.845 313 1HZ LYS 46 2HZ LYS 46 -8.463 -5.113 -5.113 314 2HZ LYS 46 1HZ LYS 46 -10.129 -5.404 -5.404 315 3HZ LYS 46 3HZ LYS 46 -9.058 -6.705 -6.705 316 H LYS 47 H LYS 47 -8.157 -5.105 -5.105 317 HA LYS 47 HA LYS 47 -10.046 -4.695 -4.695 318 1HB LYS 47 2HB LYS 47 -11.294 -3.629 -3.629 319 2HB LYS 47 1HB LYS 47 -12.100 -4.422 -4.422 320 1HG LYS 47 2HG LYS 47 -9.978 -6.081 -6.081 321 2HG LYS 47 1HG LYS 47 -11.195 -5.668 -5.668 322 1HD LYS 47 2HD LYS 47 -12.780 -6.259 -6.259 323 2HD LYS 47 1HD LYS 47 -11.432 -7.365 -7.365 324 1HE LYS 47 2HE LYS 47 -11.763 -8.468 -8.468 325 2HE LYS 47 1HE LYS 47 -12.674 -7.123 -7.123 326 1HZ LYS 47 2HZ LYS 47 -14.349 -7.614 -7.614 327 2HZ LYS 47 1HZ LYS 47 -13.550 -9.102 -9.102 328 3HZ LYS 47 3HZ LYS 47 -14.276 -8.705 -8.705 329 H LYS 48 H LYS 48 -11.654 -2.858 -2.858 330 HA LYS 48 HA LYS 48 -10.081 -0.353 -0.353 331 1HB LYS 48 2HB LYS 48 -11.680 0.327 0.327 332 2HB LYS 48 1HB LYS 48 -11.060 -1.285 -1.285 333 1HG LYS 48 2HG LYS 48 -13.171 -2.025 -2.025 334 2HG LYS 48 1HG LYS 48 -13.785 -0.461 -0.461 335 1HD LYS 48 2HD LYS 48 -12.900 -1.296 -1.296 336 2HD LYS 48 1HD LYS 48 -13.104 -2.885 -2.885 337 1HE LYS 48 2HE LYS 48 -15.316 -0.867 -0.867 338 2HE LYS 48 1HE LYS 48 -15.121 -1.770 -1.770 339 1HZ LYS 48 1HZ LYS 48 -14.875 -3.660 -3.660 340 2HZ LYS 48 3HZ LYS 48 -16.103 -2.653 -2.653 341 3HZ LYS 48 2HZ LYS 48 -16.263 -3.370 -3.370 342 1H NH2 49 1HT LYS 48 -12.539 1.312 1.312 343 2H NH2 49 2HT LYS 48 -13.196 1.528 1.528 Start of MODEL 14 1 1H ALA 1 1H ALA 1 4.289 -2.361 -2.361 2 2H ALA 1 3H ALA 1 5.857 -2.418 -2.418 3 3H ALA 1 2H ALA 1 4.763 -1.236 -1.236 4 HA ALA 1 HA ALA 1 6.129 -0.067 -0.067 5 1HB ALA 1 3HB ALA 1 7.068 -2.317 -2.317 6 2HB ALA 1 2HB ALA 1 5.795 -2.193 -2.193 7 3HB ALA 1 1HB ALA 1 7.030 -0.940 -0.940 8 H ALA 2 H ALA 2 4.021 1.050 1.050 9 HA ALA 2 HA ALA 2 1.696 0.651 0.651 10 1HB ALA 2 2HB ALA 2 2.340 2.529 2.529 11 2HB ALA 2 1HB ALA 2 2.795 3.437 3.437 12 3HB ALA 2 3HB ALA 2 1.136 2.872 2.872 13 H CYS 3 H CYS 3 0.959 1.939 1.939 14 HA CYS 3 HA CYS 3 3.118 2.638 2.638 15 1HB CYS 3 2HB CYS 3 2.900 0.274 0.274 16 2HB CYS 3 1HB CYS 3 1.141 0.390 0.390 17 H LYS 4 H LYS 4 2.241 3.743 3.743 18 HA LYS 4 HA LYS 4 -0.465 4.901 4.901 19 1HB LYS 4 2HB LYS 4 2.067 6.165 6.165 20 2HB LYS 4 1HB LYS 4 1.033 6.545 6.545 21 1HG LYS 4 2HG LYS 4 -0.588 7.582 7.582 22 2HG LYS 4 1HG LYS 4 -0.064 6.743 6.743 23 1HD LYS 4 2HD LYS 4 0.623 9.118 9.118 24 2HD LYS 4 1HD LYS 4 2.025 8.047 8.047 25 1HE LYS 4 2HE LYS 4 2.088 8.330 8.330 26 2HE LYS 4 1HE LYS 4 0.838 9.562 9.562 27 1HZ LYS 4 3HZ LYS 4 3.436 9.649 9.649 28 2HZ LYS 4 2HZ LYS 4 3.146 10.437 10.437 29 3HZ LYS 4 1HZ LYS 4 2.271 10.879 10.879 30 H CYS 5 H CYS 5 -1.973 4.428 4.428 31 HA CYS 5 HA CYS 5 -1.531 2.770 2.770 32 1HB CYS 5 2HB CYS 5 -3.716 4.357 4.357 33 2HB CYS 5 1HB CYS 5 -3.682 4.445 4.445 34 H ASP 6 H ASP 6 -1.403 3.257 3.257 35 HA ASP 6 HA ASP 6 0.383 5.412 5.412 36 1HB ASP 6 2HB ASP 6 0.396 3.434 3.434 37 2HB ASP 6 1HB ASP 6 -1.320 3.618 3.618 38 H ASP 7 H ASP 7 -3.123 5.059 5.059 39 HA ASP 7 HA ASP 7 -3.641 7.393 7.393 40 1HB ASP 7 2HB ASP 7 -5.187 5.387 5.387 41 2HB ASP 7 1HB ASP 7 -5.633 6.754 6.754 42 H GLU 8 H GLU 8 -2.662 6.977 6.977 43 HA GLU 8 HA GLU 8 -3.129 9.898 9.898 44 1HB GLU 8 2HB GLU 8 -3.056 9.084 9.084 45 2HB GLU 8 1HB GLU 8 -4.551 8.949 8.949 46 1HG GLU 8 2HG GLU 8 -3.879 6.604 6.604 47 2HG GLU 8 1HG GLU 8 -2.514 6.759 6.759 48 H GLY 9 H GLY 9 -0.790 7.893 7.893 49 1HA GLY 9 2HA GLY 9 1.266 7.897 7.897 50 2HA GLY 9 1HA GLY 9 1.552 8.126 8.126 51 HA PRO 10 HA PRO 10 2.696 12.305 12.305 52 1HB PRO 10 2HB PRO 10 1.988 13.437 13.437 53 2HB PRO 10 1HB PRO 10 3.365 12.341 12.341 54 1HG PRO 10 2HG PRO 10 0.724 11.842 11.842 55 2HG PRO 10 1HG PRO 10 2.284 11.069 11.069 56 1HD PRO 10 2HD PRO 10 0.149 9.995 9.995 57 2HD PRO 10 1HD PRO 10 1.806 9.352 9.352 58 H ASP 11 H ASP 11 0.100 11.712 11.712 59 HA ASP 11 HA ASP 11 -1.819 13.716 13.716 60 1HB ASP 11 2HB ASP 11 -1.683 11.590 11.590 61 2HB ASP 11 1HB ASP 11 -2.564 13.019 13.019 62 H ILE 12 H ILE 12 -1.734 15.845 15.845 63 HA ILE 12 HA ILE 12 0.111 16.701 16.701 64 HB ILE 12 HB ILE 12 0.189 17.737 17.737 65 1HG1 ILE 12 2HG1 ILE 12 -0.447 19.594 19.594 66 2HG1 ILE 12 1HG1 ILE 12 1.124 18.847 18.847 67 1HG2 ILE 12 1HG2 ILE 12 -2.438 18.910 18.910 68 2HG2 ILE 12 3HG2 ILE 12 -1.553 19.450 19.450 69 3HG2 ILE 12 2HG2 ILE 12 -2.227 17.821 17.821 70 1HD1 ILE 12 2HD1 ILE 12 -0.238 20.504 20.504 71 2HD1 ILE 12 1HD1 ILE 12 0.751 21.260 21.260 72 3HD1 ILE 12 3HD1 ILE 12 1.471 20.089 20.089 73 H ARG 13 H ARG 13 -3.190 16.123 16.123 74 HA ARG 13 HA ARG 13 -4.095 18.167 18.167 75 1HB ARG 13 2HB ARG 13 -5.355 16.389 16.389 76 2HB ARG 13 1HB ARG 13 -6.254 16.518 16.518 77 1HG ARG 13 2HG ARG 13 -6.905 18.626 18.626 78 2HG ARG 13 1HG ARG 13 -5.258 19.111 19.111 79 1HD ARG 13 2HD ARG 13 -5.625 17.824 17.824 80 2HD ARG 13 1HD ARG 13 -7.339 17.874 17.874 81 HE ARG 13 HE ARG 13 -5.699 20.363 20.363 82 1HH1 ARG 13 1HH2 ARG 13 -8.771 19.450 19.450 83 2HH1 ARG 13 2HH2 ARG 13 -9.552 20.277 20.277 84 1HH2 ARG 13 2HH1 ARG 13 -6.593 21.017 21.017 85 2HH2 ARG 13 1HH1 ARG 13 -8.319 21.164 21.164 86 H THR 14 H THR 14 -4.488 14.608 14.608 87 HA THR 14 HA THR 14 -3.790 14.374 14.374 88 HB THR 14 HB THR 14 -6.182 14.723 14.723 89 HG1 THR 14 HG1 THR 14 -6.778 12.704 12.704 90 1HG2 THR 14 3HG2 THR 14 -6.132 13.241 13.241 91 2HG2 THR 14 2HG2 THR 14 -7.329 12.579 12.579 92 3HG2 THR 14 1HG2 THR 14 -7.398 14.280 14.280 93 H ALA 15 H ALA 15 -3.500 12.061 12.061 94 HA ALA 15 HA ALA 15 -3.553 9.995 9.995 95 1HB ALA 15 2HB ALA 15 -1.567 11.440 11.440 96 2HB ALA 15 1HB ALA 15 -0.791 10.932 10.932 97 3HB ALA 15 3HB ALA 15 -1.210 9.736 9.736 98 HA PRO 16 HA PRO 16 -3.383 8.418 8.418 99 1HB PRO 16 2HB PRO 16 -5.496 6.720 6.720 100 2HB PRO 16 1HB PRO 16 -5.682 8.428 8.428 101 1HG PRO 16 2HG PRO 16 -6.209 7.066 7.066 102 2HG PRO 16 1HG PRO 16 -6.901 8.561 8.561 103 1HD PRO 16 2HD PRO 16 -4.844 8.345 8.345 104 2HD PRO 16 1HD PRO 16 -5.392 9.833 9.833 105 H LEU 17 H LEU 17 -2.133 7.401 7.401 106 HA LEU 17 HA LEU 17 -1.174 5.423 5.423 107 1HB LEU 17 2HB LEU 17 -0.761 5.438 5.438 108 2HB LEU 17 1HB LEU 17 -0.237 4.034 4.034 109 HG LEU 17 HG LEU 17 1.054 5.558 5.558 110 1HD1 LEU 17 1HD1 LEU 17 0.220 7.638 7.638 111 2HD1 LEU 17 3HD1 LEU 17 1.419 7.890 7.890 112 3HD1 LEU 17 2HD1 LEU 17 -0.266 7.596 7.596 113 1HD2 LEU 17 3HD2 LEU 17 1.619 4.808 4.808 114 2HD2 LEU 17 2HD2 LEU 17 2.767 5.087 5.087 115 3HD2 LEU 17 1HD2 LEU 17 2.291 6.419 6.419 116 H THR 18 H THR 18 -3.483 4.776 4.776 117 HA THR 18 HA THR 18 -4.805 2.801 2.801 118 HB THR 18 HB THR 18 -6.398 2.598 2.598 119 HG1 THR 18 HG1 THR 18 -5.926 3.750 3.750 120 1HG2 THR 18 1HG2 THR 18 -5.659 5.059 5.059 121 2HG2 THR 18 3HG2 THR 18 -6.116 5.414 5.414 122 3HG2 THR 18 2HG2 THR 18 -7.247 4.580 4.580 123 H GLY 19 H GLY 19 -2.019 2.608 2.608 124 1HA GLY 19 2HA GLY 19 -2.535 -0.119 -0.119 125 2HA GLY 19 1HA GLY 19 -1.112 0.864 0.864 126 H THR 20 H THR 20 -0.930 -1.825 -1.825 127 HA THR 20 HA THR 20 0.593 -1.378 -1.378 128 HB THR 20 HB THR 20 -1.131 -3.823 -3.823 129 HG1 THR 20 HG1 THR 20 -2.760 -2.577 -2.577 130 1HG2 THR 20 1HG2 THR 20 -0.012 -2.021 -2.021 131 2HG2 THR 20 3HG2 THR 20 -1.140 -3.334 -3.334 132 3HG2 THR 20 2HG2 THR 20 0.446 -3.688 -3.688 133 H VAL 21 H VAL 21 2.520 -2.447 -2.447 134 HA VAL 21 HA VAL 21 3.152 -4.020 -4.020 135 HB VAL 21 HB VAL 21 4.723 -3.538 -3.538 136 1HG1 VAL 21 2HG1 VAL 21 5.264 -5.087 -5.087 137 2HG1 VAL 21 1HG1 VAL 21 6.581 -4.088 -4.088 138 3HG1 VAL 21 3HG1 VAL 21 5.873 -5.338 -5.338 139 1HG2 VAL 21 3HG2 VAL 21 4.154 -1.525 -1.525 140 2HG2 VAL 21 2HG2 VAL 21 5.884 -1.842 -1.842 141 3HG2 VAL 21 1HG2 VAL 21 5.007 -2.288 -2.288 142 H ASP 22 H ASP 22 2.875 -6.187 -6.187 143 HA ASP 22 HA ASP 22 2.222 -7.767 -7.767 144 1HB ASP 22 2HB ASP 22 1.224 -7.732 -7.732 145 2HB ASP 22 1HB ASP 22 1.836 -9.339 -9.339 146 H LEU 23 H LEU 23 4.230 -8.390 -8.390 147 HA LEU 23 HA LEU 23 6.578 -8.983 -8.983 148 1HB LEU 23 2HB LEU 23 5.364 -9.840 -9.840 149 2HB LEU 23 1HB LEU 23 6.560 -10.966 -10.966 150 HG LEU 23 HG LEU 23 7.598 -9.251 -9.251 151 1HD1 LEU 23 1HD1 LEU 23 8.297 -9.834 -9.834 152 2HD1 LEU 23 3HD1 LEU 23 8.910 -8.255 -8.255 153 3HD1 LEU 23 2HD1 LEU 23 9.348 -9.695 -9.695 154 1HD2 LEU 23 3HD2 LEU 23 6.016 -7.502 -7.502 155 2HD2 LEU 23 2HD2 LEU 23 6.591 -7.213 -7.213 156 3HD2 LEU 23 1HD2 LEU 23 7.670 -6.952 -6.952 157 H GLY 24 H GLY 24 6.927 -10.312 -10.312 158 1HA GLY 24 2HA GLY 24 7.061 -12.714 -12.714 159 2HA GLY 24 1HA GLY 24 5.411 -12.890 -12.890 160 H SER 25 H SER 25 3.688 -12.166 -12.166 161 HA SER 25 HA SER 25 4.187 -10.637 -10.637 162 1HB SER 25 2HB SER 25 4.783 -13.159 -13.159 163 2HB SER 25 1HB SER 25 3.036 -13.382 -13.382 164 HG SER 25 HG SER 25 3.195 -12.727 -12.727 165 H CYS 26 H CYS 26 2.235 -9.814 -9.814 166 HA CYS 26 HA CYS 26 0.085 -9.324 -9.324 167 1HB CYS 26 2HB CYS 26 0.310 -9.490 -9.490 168 2HB CYS 26 1HB CYS 26 -1.273 -9.233 -9.233 169 H ASN 27 H ASN 27 -1.572 -10.534 -10.534 170 HA ASN 27 HA ASN 27 -1.965 -13.259 -13.259 171 1HB ASN 27 2HB ASN 27 -1.283 -12.655 -12.655 172 2HB ASN 27 1HB ASN 27 -3.042 -12.683 -12.683 173 1HD2 ASN 27 2HD2 ASN 27 -1.066 -16.156 -16.156 174 2HD2 ASN 27 1HD2 ASN 27 -0.296 -14.664 -14.664 175 H ALA 28 H ALA 28 -4.259 -14.073 -14.073 176 HA ALA 28 HA ALA 28 -6.102 -12.405 -12.405 177 1HB ALA 28 1HB ALA 28 -6.100 -15.026 -15.026 178 2HB ALA 28 3HB ALA 28 -7.456 -14.239 -14.239 179 3HB ALA 28 2HB ALA 28 -7.375 -14.267 -14.267 180 H GLY 29 H GLY 29 -8.121 -11.434 -11.434 181 1HA GLY 29 2HA GLY 29 -9.348 -10.218 -10.218 182 2HA GLY 29 1HA GLY 29 -8.275 -10.861 -10.861 183 H TRP 30 H TRP 30 -6.463 -9.584 -9.584 184 HA TRP 30 HA TRP 30 -6.255 -6.942 -6.942 185 1HB TRP 30 2HB TRP 30 -4.079 -8.805 -8.805 186 2HB TRP 30 1HB TRP 30 -3.779 -7.081 -7.081 187 HD1 TRP 30 HD1 TRP 30 -4.732 -10.242 -10.242 188 HE1 TRP 30 HE1 TRP 30 -4.273 -9.841 -9.841 189 HE3 TRP 30 HE3 TRP 30 -3.518 -5.282 -5.282 190 HZ2 TRP 30 HZ2 TRP 30 -3.495 -7.700 -7.700 191 HZ3 TRP 30 HZ3 TRP 30 -2.924 -4.088 -4.088 192 HH2 TRP 30 HH2 TRP 30 -2.910 -5.289 -5.289 193 H GLU 31 H GLU 31 -5.335 -5.225 -5.225 194 HA GLU 31 HA GLU 31 -5.912 -5.781 -5.781 195 1HB GLU 31 2HB GLU 31 -7.219 -3.919 -3.919 196 2HB GLU 31 1HB GLU 31 -6.457 -3.059 -3.059 197 1HG GLU 31 2HG GLU 31 -7.746 -4.140 -4.140 198 2HG GLU 31 1HG GLU 31 -8.044 -5.539 -5.539 199 H LYS 32 H LYS 32 -3.671 -5.941 -5.941 200 HA LYS 32 HA LYS 32 -1.554 -4.381 -4.381 201 1HB LYS 32 2HB LYS 32 -1.300 -6.217 -6.217 202 2HB LYS 32 1HB LYS 32 -2.089 -5.238 -5.238 203 1HG LYS 32 2HG LYS 32 -0.292 -3.529 -3.529 204 2HG LYS 32 1HG LYS 32 0.521 -4.594 -4.594 205 1HD LYS 32 2HD LYS 32 1.602 -5.252 -5.252 206 2HD LYS 32 1HD LYS 32 0.221 -6.348 -6.348 207 1HE LYS 32 2HE LYS 32 -0.916 -4.312 -4.312 208 2HE LYS 32 1HE LYS 32 0.759 -3.875 -3.875 209 1HZ LYS 32 3HZ LYS 32 1.088 -6.150 -6.150 210 2HZ LYS 32 2HZ LYS 32 -0.570 -6.454 -6.454 211 3HZ LYS 32 1HZ LYS 32 -0.057 -5.275 -5.275 212 H CYS 33 H CYS 33 -1.252 -2.211 -2.211 213 HA CYS 33 HA CYS 33 -2.843 -0.519 -0.519 214 1HB CYS 33 2HB CYS 33 -2.522 -0.319 -0.319 215 2HB CYS 33 1HB CYS 33 -1.297 0.808 0.808 216 H ALA 34 H ALA 34 0.369 -1.568 -1.568 217 HA ALA 34 HA ALA 34 1.402 0.412 0.412 218 1HB ALA 34 3HB ALA 34 2.134 0.324 0.324 219 2HB ALA 34 2HB ALA 34 3.377 -0.669 -0.669 220 3HB ALA 34 1HB ALA 34 3.125 0.993 0.993 221 H SER 35 H SER 35 2.763 -0.441 -0.441 222 HA SER 35 HA SER 35 2.515 -3.108 -3.108 223 1HB SER 35 2HB SER 35 4.898 -1.289 -1.289 224 2HB SER 35 1HB SER 35 4.528 -2.739 -2.739 225 HG SER 35 HG SER 35 3.522 -0.238 -0.238 226 H TYR 36 H TYR 36 5.253 -1.688 -1.688 227 HA TYR 36 HA TYR 36 5.597 -4.254 -4.254 228 1HB TYR 36 2HB TYR 36 6.986 -4.104 -4.104 229 2HB TYR 36 1HB TYR 36 8.070 -3.137 -3.137 230 HD1 TYR 36 HD1 TYR 36 7.714 -4.419 -4.419 231 HD2 TYR 36 HD2 TYR 36 8.119 -6.165 -6.165 232 HE1 TYR 36 HE1 TYR 36 8.622 -6.489 -6.489 233 HE2 TYR 36 HE2 TYR 36 9.028 -8.235 -8.235 234 HH TYR 36 HH TYR 36 9.410 -9.327 -9.327 235 H TYR 37 H TYR 37 5.256 -3.190 -3.190 236 HA TYR 37 HA TYR 37 6.065 -0.680 -0.680 237 1HB TYR 37 2HB TYR 37 4.792 -2.052 -2.052 238 2HB TYR 37 1HB TYR 37 6.051 -3.286 -3.286 239 HD1 TYR 37 HD2 TYR 37 5.848 0.437 0.437 240 HD2 TYR 37 HD1 TYR 37 7.315 -3.330 -3.330 241 HE1 TYR 37 HE2 TYR 37 6.923 1.594 1.594 242 HE2 TYR 37 HE1 TYR 37 8.390 -2.174 -2.174 243 HH TYR 37 HH TYR 37 8.850 -0.217 -0.217 244 H THR 38 H THR 38 7.989 -3.194 -3.194 245 HA THR 38 HA THR 38 10.436 -1.711 -1.711 246 HB THR 38 HB THR 38 10.018 -1.731 -1.731 247 HG1 THR 38 HG1 THR 38 12.131 -1.689 -1.689 248 1HG2 THR 38 2HG2 THR 38 9.382 -4.482 -4.482 249 2HG2 THR 38 1HG2 THR 38 10.660 -4.407 -4.407 250 3HG2 THR 38 3HG2 THR 38 9.129 -3.575 -3.575 251 H ILE 39 H ILE 39 12.438 -3.298 -3.298 252 HA ILE 39 HA ILE 39 11.923 -5.364 -5.364 253 HB ILE 39 HB ILE 39 14.388 -4.594 -4.594 254 1HG1 ILE 39 2HG1 ILE 39 13.555 -4.263 -4.263 255 2HG1 ILE 39 1HG1 ILE 39 13.691 -2.979 -2.979 256 1HG2 ILE 39 1HG2 ILE 39 13.814 -6.959 -6.959 257 2HG2 ILE 39 3HG2 ILE 39 15.287 -6.090 -6.090 258 3HG2 ILE 39 2HG2 ILE 39 15.080 -6.712 -6.712 259 1HD1 ILE 39 3HD1 ILE 39 16.157 -4.391 -4.391 260 2HD1 ILE 39 2HD1 ILE 39 15.749 -4.080 -4.080 261 3HD1 ILE 39 1HD1 ILE 39 15.862 -2.741 -2.741 262 H ILE 40 H ILE 40 11.611 -5.281 -5.281 263 HA ILE 40 HA ILE 40 11.664 -8.262 -8.262 264 HB ILE 40 HB ILE 40 13.635 -6.914 -6.914 265 1HG1 ILE 40 2HG1 ILE 40 13.199 -9.388 -9.388 266 2HG1 ILE 40 1HG1 ILE 40 13.909 -8.768 -8.768 267 1HG2 ILE 40 2HG2 ILE 40 11.755 -5.630 -5.630 268 2HG2 ILE 40 1HG2 ILE 40 11.773 -7.062 -7.062 269 3HG2 ILE 40 3HG2 ILE 40 13.241 -6.105 -6.105 270 1HD1 ILE 40 1HD1 ILE 40 11.499 -8.551 -8.551 271 2HD1 ILE 40 3HD1 ILE 40 11.039 -9.555 -9.555 272 3HD1 ILE 40 2HD1 ILE 40 12.142 -10.186 -10.186 273 H ALA 41 H ALA 41 9.417 -6.515 -6.515 274 HA ALA 41 HA ALA 41 7.500 -7.607 -7.607 275 1HB ALA 41 1HB ALA 41 8.994 -5.484 -5.484 276 2HB ALA 41 3HB ALA 41 7.338 -4.933 -4.933 277 3HB ALA 41 2HB ALA 41 7.647 -6.402 -6.402 278 H ASP 42 H ASP 42 5.348 -6.690 -6.690 279 HA ASP 42 HA ASP 42 5.298 -4.819 -4.819 280 1HB ASP 42 2HB ASP 42 4.537 -7.468 -7.468 281 2HB ASP 42 1HB ASP 42 3.007 -6.647 -6.647 282 H CYS 43 H CYS 43 3.457 -3.385 -3.385 283 HA CYS 43 HA CYS 43 2.321 -2.881 -2.881 284 1HB CYS 43 2HB CYS 43 3.411 -0.962 -0.962 285 2HB CYS 43 1HB CYS 43 2.459 -1.156 -1.156 286 H CYS 44 H CYS 44 0.489 -4.136 -4.136 287 HA CYS 44 HA CYS 44 -1.510 -3.964 -3.964 288 1HB CYS 44 2HB CYS 44 -0.497 -6.211 -6.211 289 2HB CYS 44 1HB CYS 44 -2.248 -6.077 -6.077 290 H ARG 45 H ARG 45 -3.473 -3.074 -3.074 291 HA ARG 45 HA ARG 45 -3.849 -2.093 -2.093 292 1HB ARG 45 2HB ARG 45 -4.249 -0.499 -0.499 293 2HB ARG 45 1HB ARG 45 -5.406 -1.596 -1.596 294 1HG ARG 45 2HG ARG 45 -6.295 -1.349 -1.349 295 2HG ARG 45 1HG ARG 45 -5.815 0.284 0.284 296 1HD ARG 45 2HD ARG 45 -7.740 -1.523 -1.523 297 2HD ARG 45 1HD ARG 45 -8.143 -0.043 -0.043 298 HE ARG 45 HE ARG 45 -6.185 0.271 0.271 299 1HH1 ARG 45 1HH2 ARG 45 -7.915 2.485 2.485 300 2HH1 ARG 45 2HH2 ARG 45 -9.115 2.624 2.624 301 1HH2 ARG 45 2HH1 ARG 45 -8.398 -0.461 -0.461 302 2HH2 ARG 45 1HH1 ARG 45 -9.388 0.956 0.956 303 H LYS 46 H LYS 46 -4.789 -3.548 -3.548 304 HA LYS 46 HA LYS 46 -6.265 -5.832 -5.832 305 1HB LYS 46 2HB LYS 46 -5.484 -5.574 -5.574 306 2HB LYS 46 1HB LYS 46 -6.425 -4.098 -4.098 307 1HG LYS 46 2HG LYS 46 -8.281 -5.261 -5.261 308 2HG LYS 46 1HG LYS 46 -8.105 -6.309 -6.309 309 1HD LYS 46 2HD LYS 46 -7.956 -7.640 -7.640 310 2HD LYS 46 1HD LYS 46 -6.399 -7.635 -7.635 311 1HE LYS 46 2HE LYS 46 -5.733 -5.689 -5.689 312 2HE LYS 46 1HE LYS 46 -7.203 -5.993 -5.993 313 1HZ LYS 46 2HZ LYS 46 -5.118 -8.039 -8.039 314 2HZ LYS 46 1HZ LYS 46 -5.198 -7.111 -7.111 315 3HZ LYS 46 3HZ LYS 46 -6.456 -8.183 -8.183 316 H LYS 47 H LYS 47 -7.747 -5.280 -5.280 317 HA LYS 47 HA LYS 47 -9.799 -4.554 -4.554 318 1HB LYS 47 2HB LYS 47 -10.762 -4.457 -4.457 319 2HB LYS 47 1HB LYS 47 -11.680 -4.864 -4.864 320 1HG LYS 47 2HG LYS 47 -9.467 -6.653 -6.653 321 2HG LYS 47 1HG LYS 47 -10.230 -6.626 -6.626 322 1HD LYS 47 2HD LYS 47 -12.334 -6.654 -6.654 323 2HD LYS 47 1HD LYS 47 -11.170 -7.871 -7.871 324 1HE LYS 47 2HE LYS 47 -11.891 -9.256 -9.256 325 2HE LYS 47 1HE LYS 47 -11.410 -8.075 -8.075 326 1HZ LYS 47 2HZ LYS 47 -13.671 -6.989 -6.989 327 2HZ LYS 47 1HZ LYS 47 -14.032 -8.636 -8.636 328 3HZ LYS 47 3HZ LYS 47 -13.600 -8.051 -8.051 329 H LYS 48 H LYS 48 -11.492 -2.710 -2.710 330 HA LYS 48 HA LYS 48 -10.027 -0.218 -0.218 331 1HB LYS 48 2HB LYS 48 -11.735 -0.405 -0.405 332 2HB LYS 48 1HB LYS 48 -12.963 -0.777 -0.777 333 1HG LYS 48 2HG LYS 48 -12.295 1.491 1.491 334 2HG LYS 48 1HG LYS 48 -11.539 1.834 1.834 335 1HD LYS 48 2HD LYS 48 -14.450 1.121 1.121 336 2HD LYS 48 1HD LYS 48 -13.822 2.702 2.702 337 1HE LYS 48 2HE LYS 48 -13.082 1.870 1.870 338 2HE LYS 48 1HE LYS 48 -13.396 0.201 0.201 339 1HZ LYS 48 2HZ LYS 48 -15.636 2.055 2.055 340 2HZ LYS 48 1HZ LYS 48 -15.117 1.638 1.638 341 3HZ LYS 48 3HZ LYS 48 -15.606 0.426 0.426 342 1H NH2 49 1HT LYS 48 -13.221 -0.970 -0.970 343 2H NH2 49 2HT LYS 48 -12.832 -0.333 -0.333 Start of MODEL 15 1 1H ALA 1 2H ALA 1 3.194 -3.936 -3.936 2 2H ALA 1 1H ALA 1 4.610 -4.417 -4.417 3 3H ALA 1 3H ALA 1 3.363 -3.650 -3.650 4 HA ALA 1 HA ALA 1 4.871 -1.943 -1.943 5 1HB ALA 1 2HB ALA 1 5.588 -3.543 -3.543 6 2HB ALA 1 1HB ALA 1 5.501 -1.826 -1.826 7 3HB ALA 1 3HB ALA 1 6.565 -2.380 -2.380 8 H ALA 2 H ALA 2 4.675 0.107 0.107 9 HA ALA 2 HA ALA 2 1.924 0.229 0.229 10 1HB ALA 2 2HB ALA 2 2.844 1.516 1.516 11 2HB ALA 2 1HB ALA 2 2.560 2.755 2.755 12 3HB ALA 2 3HB ALA 2 1.263 1.648 1.648 13 H CYS 3 H CYS 3 1.744 1.597 1.597 14 HA CYS 3 HA CYS 3 3.969 3.356 3.356 15 1HB CYS 3 2HB CYS 3 4.575 2.208 2.208 16 2HB CYS 3 1HB CYS 3 4.689 1.040 1.040 17 H LYS 4 H LYS 4 0.913 3.228 3.228 18 HA LYS 4 HA LYS 4 -1.002 4.085 4.085 19 1HB LYS 4 2HB LYS 4 1.154 5.910 5.910 20 2HB LYS 4 1HB LYS 4 0.337 5.922 5.922 21 1HG LYS 4 2HG LYS 4 -1.853 6.129 6.129 22 2HG LYS 4 1HG LYS 4 -0.858 6.474 6.474 23 1HD LYS 4 2HD LYS 4 -0.406 8.000 8.000 24 2HD LYS 4 1HD LYS 4 -1.719 8.468 8.468 25 1HE LYS 4 2HE LYS 4 -0.242 8.958 8.958 26 2HE LYS 4 1HE LYS 4 1.078 8.044 8.044 27 1HZ LYS 4 1HZ LYS 4 0.653 9.813 9.813 28 2HZ LYS 4 3HZ LYS 4 0.136 10.739 10.739 29 3HZ LYS 4 2HZ LYS 4 1.713 10.107 10.107 30 H CYS 5 H CYS 5 -1.649 4.901 4.901 31 HA CYS 5 HA CYS 5 -1.098 2.496 2.496 32 1HB CYS 5 2HB CYS 5 -3.439 3.060 3.060 33 2HB CYS 5 1HB CYS 5 -3.134 4.727 4.727 34 H ASP 6 H ASP 6 -0.327 2.680 2.680 35 HA ASP 6 HA ASP 6 1.788 4.383 4.383 36 1HB ASP 6 2HB ASP 6 0.364 2.481 2.481 37 2HB ASP 6 1HB ASP 6 0.220 3.953 3.953 38 H ASP 7 H ASP 7 -1.651 5.060 5.060 39 HA ASP 7 HA ASP 7 -1.053 7.933 7.933 40 1HB ASP 7 2HB ASP 7 -1.565 6.414 6.414 41 2HB ASP 7 1HB ASP 7 -2.827 7.619 7.619 42 H GLU 8 H GLU 8 -2.303 7.707 7.707 43 HA GLU 8 HA GLU 8 -4.974 6.696 6.696 44 1HB GLU 8 2HB GLU 8 -3.374 8.582 8.582 45 2HB GLU 8 1HB GLU 8 -5.109 8.433 8.433 46 1HG GLU 8 2HG GLU 8 -4.479 5.819 5.819 47 2HG GLU 8 1HG GLU 8 -2.942 6.443 6.443 48 H GLY 9 H GLY 9 -4.178 10.158 10.158 49 1HA GLY 9 2HA GLY 9 -5.681 11.040 11.040 50 2HA GLY 9 1HA GLY 9 -6.721 11.084 11.084 51 HA PRO 10 HA PRO 10 -4.379 15.048 15.048 52 1HB PRO 10 2HB PRO 10 -6.613 16.611 16.611 53 2HB PRO 10 1HB PRO 10 -5.982 16.067 16.067 54 1HG PRO 10 2HG PRO 10 -8.374 15.137 15.137 55 2HG PRO 10 1HG PRO 10 -8.053 15.123 15.123 56 1HD PRO 10 2HD PRO 10 -7.871 12.905 12.905 57 2HD PRO 10 1HD PRO 10 -7.278 12.972 12.972 58 H ASP 11 H ASP 11 -4.062 13.666 13.666 59 HA ASP 11 HA ASP 11 -5.641 14.872 14.872 60 1HB ASP 11 2HB ASP 11 -3.525 12.700 12.700 61 2HB ASP 11 1HB ASP 11 -4.598 13.175 13.175 62 H ILE 12 H ILE 12 -4.231 16.868 16.868 63 HA ILE 12 HA ILE 12 -1.506 17.154 17.154 64 HB ILE 12 HB ILE 12 -2.862 18.749 18.749 65 1HG1 ILE 12 2HG1 ILE 12 -1.709 20.500 20.500 66 2HG1 ILE 12 1HG1 ILE 12 -0.640 19.199 19.199 67 1HG2 ILE 12 1HG2 ILE 12 -4.767 18.845 18.845 68 2HG2 ILE 12 3HG2 ILE 12 -3.738 19.855 19.855 69 3HG2 ILE 12 2HG2 ILE 12 -4.223 20.417 20.417 70 1HD1 ILE 12 1HD1 ILE 12 -1.487 19.980 19.980 71 2HD1 ILE 12 3HD1 ILE 12 -1.736 21.503 21.503 72 3HD1 ILE 12 2HD1 ILE 12 -0.130 20.774 20.774 73 H ARG 13 H ARG 13 -4.305 16.975 16.975 74 HA ARG 13 HA ARG 13 -3.063 18.380 18.380 75 1HB ARG 13 2HB ARG 13 -5.612 16.738 16.738 76 2HB ARG 13 1HB ARG 13 -5.118 17.770 17.770 77 1HG ARG 13 2HG ARG 13 -6.032 19.551 19.551 78 2HG ARG 13 1HG ARG 13 -4.969 19.310 19.310 79 1HD ARG 13 2HD ARG 13 -7.261 19.215 19.215 80 2HD ARG 13 1HD ARG 13 -6.586 17.587 17.587 81 HE ARG 13 HE ARG 13 -8.179 18.377 18.377 82 1HH1 ARG 13 1HH2 ARG 13 -7.049 15.802 15.802 83 2HH1 ARG 13 2HH2 ARG 13 -8.560 14.964 14.964 84 1HH2 ARG 13 2HH1 ARG 13 -10.421 17.604 17.604 85 2HH2 ARG 13 1HH1 ARG 13 -10.469 15.985 15.985 86 H THR 14 H THR 14 -4.607 15.167 15.167 87 HA THR 14 HA THR 14 -2.085 13.931 13.931 88 HB THR 14 HB THR 14 -3.087 14.779 14.779 89 HG1 THR 14 HG1 THR 14 -3.540 12.561 12.561 90 1HG2 THR 14 1HG2 THR 14 -5.514 13.631 13.631 91 2HG2 THR 14 3HG2 THR 14 -5.347 13.350 13.350 92 3HG2 THR 14 2HG2 THR 14 -5.351 14.997 14.997 93 H ALA 15 H ALA 15 -2.035 11.721 11.721 94 HA ALA 15 HA ALA 15 -4.354 10.703 10.703 95 1HB ALA 15 3HB ALA 15 -1.505 10.460 10.460 96 2HB ALA 15 2HB ALA 15 -2.192 8.851 8.851 97 3HB ALA 15 1HB ALA 15 -2.747 9.873 9.873 98 HA PRO 16 HA PRO 16 -5.417 7.918 7.918 99 1HB PRO 16 2HB PRO 16 -6.967 6.228 6.228 100 2HB PRO 16 1HB PRO 16 -7.477 7.858 7.858 101 1HG PRO 16 2HG PRO 16 -6.618 6.845 6.845 102 2HG PRO 16 1HG PRO 16 -7.660 8.217 8.217 103 1HD PRO 16 2HD PRO 16 -4.918 8.331 8.331 104 2HD PRO 16 1HD PRO 16 -5.909 9.677 9.677 105 H LEU 17 H LEU 17 -2.996 7.301 7.301 106 HA LEU 17 HA LEU 17 -1.616 5.470 5.470 107 1HB LEU 17 2HB LEU 17 -2.549 5.132 5.132 108 2HB LEU 17 1HB LEU 17 -1.516 3.900 3.900 109 HG LEU 17 HG LEU 17 -0.205 5.649 5.649 110 1HD1 LEU 17 1HD1 LEU 17 0.466 4.420 4.420 111 2HD1 LEU 17 3HD1 LEU 17 0.329 6.038 6.038 112 3HD1 LEU 17 2HD1 LEU 17 1.469 5.731 5.731 113 1HD2 LEU 17 3HD2 LEU 17 -1.823 7.506 7.506 114 2HD2 LEU 17 2HD2 LEU 17 -0.147 7.920 7.920 115 3HD2 LEU 17 1HD2 LEU 17 -1.249 7.488 7.488 116 H THR 18 H THR 18 -3.571 4.911 4.911 117 HA THR 18 HA THR 18 -5.025 2.480 2.480 118 HB THR 18 HB THR 18 -6.121 2.666 2.666 119 HG1 THR 18 HG1 THR 18 -3.935 4.315 4.315 120 1HG2 THR 18 2HG2 THR 18 -5.796 5.142 5.142 121 2HG2 THR 18 1HG2 THR 18 -6.780 5.201 5.201 122 3HG2 THR 18 3HG2 THR 18 -7.199 4.085 4.085 123 H GLY 19 H GLY 19 -1.964 2.738 2.738 124 1HA GLY 19 2HA GLY 19 -1.823 0.490 0.490 125 2HA GLY 19 1HA GLY 19 -0.523 1.656 1.656 126 H THR 20 H THR 20 -0.598 -1.342 -1.342 127 HA THR 20 HA THR 20 0.684 -1.367 -1.367 128 HB THR 20 HB THR 20 -1.101 -3.674 -3.674 129 HG1 THR 20 HG1 THR 20 -2.787 -2.472 -2.472 130 1HG2 THR 20 3HG2 THR 20 -0.195 -2.222 -2.222 131 2HG2 THR 20 2HG2 THR 20 -1.396 -3.513 -3.513 132 3HG2 THR 20 1HG2 THR 20 0.248 -3.848 -3.848 133 H VAL 21 H VAL 21 2.634 -2.336 -2.336 134 HA VAL 21 HA VAL 21 3.088 -4.037 -4.037 135 HB VAL 21 HB VAL 21 5.131 -3.012 -3.012 136 1HG1 VAL 21 2HG1 VAL 21 5.690 -4.941 -4.941 137 2HG1 VAL 21 1HG1 VAL 21 5.456 -3.813 -3.813 138 3HG1 VAL 21 3HG1 VAL 21 6.727 -3.522 -3.522 139 1HG2 VAL 21 3HG2 VAL 21 3.596 -1.319 -1.319 140 2HG2 VAL 21 2HG2 VAL 21 5.329 -1.038 -1.038 141 3HG2 VAL 21 1HG2 VAL 21 4.691 -1.752 -1.752 142 H ASP 22 H ASP 22 3.560 -6.212 -6.212 143 HA ASP 22 HA ASP 22 3.821 -7.311 -7.311 144 1HB ASP 22 2HB ASP 22 1.877 -7.937 -7.937 145 2HB ASP 22 1HB ASP 22 2.682 -9.360 -9.360 146 H LEU 23 H LEU 23 5.900 -8.030 -8.030 147 HA LEU 23 HA LEU 23 7.544 -8.694 -8.694 148 1HB LEU 23 2HB LEU 23 7.673 -9.088 -9.088 149 2HB LEU 23 1HB LEU 23 8.708 -10.129 -10.129 150 HG LEU 23 HG LEU 23 9.663 -8.157 -8.157 151 1HD1 LEU 23 2HD1 LEU 23 7.872 -6.592 -6.592 152 2HD1 LEU 23 1HD1 LEU 23 9.079 -5.897 -5.897 153 3HD1 LEU 23 3HD1 LEU 23 7.665 -6.713 -6.713 154 1HD2 LEU 23 1HD2 LEU 23 10.375 -9.052 -9.052 155 2HD2 LEU 23 3HD2 LEU 23 11.083 -7.567 -7.567 156 3HD2 LEU 23 2HD2 LEU 23 9.769 -7.486 -7.486 157 H GLY 24 H GLY 24 6.669 -10.201 -10.201 158 1HA GLY 24 2HA GLY 24 7.047 -12.892 -12.892 159 2HA GLY 24 1HA GLY 24 5.491 -12.693 -12.693 160 H SER 25 H SER 25 3.727 -11.719 -11.719 161 HA SER 25 HA SER 25 3.901 -11.120 -11.120 162 1HB SER 25 2HB SER 25 2.507 -13.514 -13.514 163 2HB SER 25 1HB SER 25 4.146 -13.175 -13.175 164 HG SER 25 HG SER 25 3.560 -14.043 -14.043 165 H CYS 26 H CYS 26 2.053 -10.002 -10.002 166 HA CYS 26 HA CYS 26 0.004 -9.523 -9.523 167 1HB CYS 26 2HB CYS 26 0.448 -8.473 -8.473 168 2HB CYS 26 1HB CYS 26 -0.619 -9.742 -9.742 169 H ASN 27 H ASN 27 -1.872 -10.571 -10.571 170 HA ASN 27 HA ASN 27 -2.245 -13.325 -13.325 171 1HB ASN 27 2HB ASN 27 -2.059 -12.438 -12.438 172 2HB ASN 27 1HB ASN 27 -3.799 -12.594 -12.594 173 1HD2 ASN 27 2HD2 ASN 27 -2.069 -15.916 -15.916 174 2HD2 ASN 27 1HD2 ASN 27 -1.804 -14.357 -14.357 175 H ALA 28 H ALA 28 -4.715 -13.988 -13.988 176 HA ALA 28 HA ALA 28 -6.178 -12.341 -12.341 177 1HB ALA 28 3HB ALA 28 -6.394 -14.938 -14.938 178 2HB ALA 28 2HB ALA 28 -7.785 -14.167 -14.167 179 3HB ALA 28 1HB ALA 28 -7.597 -14.112 -14.112 180 H GLY 29 H GLY 29 -8.241 -11.243 -11.243 181 1HA GLY 29 2HA GLY 29 -9.768 -10.081 -10.081 182 2HA GLY 29 1HA GLY 29 -8.806 -10.570 -10.570 183 H TRP 30 H TRP 30 -6.462 -9.567 -9.567 184 HA TRP 30 HA TRP 30 -6.614 -6.771 -6.771 185 1HB TRP 30 2HB TRP 30 -4.296 -8.553 -8.553 186 2HB TRP 30 1HB TRP 30 -4.104 -6.819 -6.819 187 HD1 TRP 30 HD1 TRP 30 -5.244 -9.988 -9.988 188 HE1 TRP 30 HE1 TRP 30 -4.907 -9.608 -9.608 189 HE3 TRP 30 HE3 TRP 30 -3.772 -5.098 -5.098 190 HZ2 TRP 30 HZ2 TRP 30 -4.119 -7.507 -7.507 191 HZ3 TRP 30 HZ3 TRP 30 -3.234 -3.934 -3.934 192 HH2 TRP 30 HH2 TRP 30 -3.406 -5.130 -5.130 193 H GLU 31 H GLU 31 -6.135 -5.025 -5.025 194 HA GLU 31 HA GLU 31 -6.377 -5.738 -5.738 195 1HB GLU 31 2HB GLU 31 -7.350 -3.385 -3.385 196 2HB GLU 31 1HB GLU 31 -7.133 -3.249 -3.249 197 1HG GLU 31 2HG GLU 31 -8.576 -5.670 -5.670 198 2HG GLU 31 1HG GLU 31 -9.424 -4.148 -4.148 199 H LYS 32 H LYS 32 -4.161 -5.892 -5.892 200 HA LYS 32 HA LYS 32 -2.022 -4.380 -4.380 201 1HB LYS 32 2HB LYS 32 -1.715 -6.172 -6.172 202 2HB LYS 32 1HB LYS 32 -2.595 -5.260 -5.260 203 1HG LYS 32 2HG LYS 32 -0.875 -3.679 -3.679 204 2HG LYS 32 1HG LYS 32 -0.160 -4.078 -4.078 205 1HD LYS 32 2HD LYS 32 1.302 -5.129 -5.129 206 2HD LYS 32 1HD LYS 32 0.212 -6.441 -6.441 207 1HE LYS 32 2HE LYS 32 -0.953 -6.338 -6.338 208 2HE LYS 32 1HE LYS 32 -0.417 -4.690 -4.690 209 1HZ LYS 32 2HZ LYS 32 1.911 -6.015 -6.015 210 2HZ LYS 32 1HZ LYS 32 0.904 -7.202 -7.202 211 3HZ LYS 32 3HZ LYS 32 1.080 -5.698 -5.698 212 H CYS 33 H CYS 33 -1.424 -2.258 -2.258 213 HA CYS 33 HA CYS 33 -3.118 -0.473 -0.473 214 1HB CYS 33 2HB CYS 33 -2.338 -0.312 -0.312 215 2HB CYS 33 1HB CYS 33 -1.414 0.933 0.933 216 H ALA 34 H ALA 34 0.002 -1.808 -1.808 217 HA ALA 34 HA ALA 34 0.975 0.047 0.047 218 1HB ALA 34 2HB ALA 34 1.815 0.465 0.465 219 2HB ALA 34 1HB ALA 34 2.938 -0.823 -0.823 220 3HB ALA 34 3HB ALA 34 2.892 0.663 0.663 221 H SER 35 H SER 35 1.933 -1.078 -1.078 222 HA SER 35 HA SER 35 1.823 -3.827 -3.827 223 1HB SER 35 2HB SER 35 3.830 -1.835 -1.835 224 2HB SER 35 1HB SER 35 3.854 -3.529 -3.529 225 HG SER 35 HG SER 35 2.319 -1.576 -1.576 226 H TYR 36 H TYR 36 4.120 -1.992 -1.992 227 HA TYR 36 HA TYR 36 5.105 -4.473 -4.473 228 1HB TYR 36 2HB TYR 36 6.505 -3.788 -3.788 229 2HB TYR 36 1HB TYR 36 7.259 -2.666 -2.666 230 HD1 TYR 36 HD2 TYR 36 6.659 -4.617 -4.617 231 HD2 TYR 36 HD1 TYR 36 8.611 -5.069 -5.069 232 HE1 TYR 36 HE2 TYR 36 8.027 -6.468 -6.468 233 HE2 TYR 36 HE1 TYR 36 9.978 -6.920 -6.920 234 HH TYR 36 HH TYR 36 10.304 -8.271 -8.271 235 H TYR 37 H TYR 37 7.545 -2.786 -2.786 236 HA TYR 37 HA TYR 37 6.646 -0.458 -0.458 237 1HB TYR 37 2HB TYR 37 5.158 -1.964 -1.964 238 2HB TYR 37 1HB TYR 37 6.517 -3.008 -3.008 239 HD1 TYR 37 HD2 TYR 37 6.576 0.704 0.704 240 HD2 TYR 37 HD1 TYR 37 6.480 -2.802 -2.802 241 HE1 TYR 37 HE2 TYR 37 7.028 2.103 2.103 242 HE2 TYR 37 HE1 TYR 37 6.931 -1.405 -1.405 243 HH TYR 37 HH TYR 37 8.011 0.837 0.837 244 H THR 38 H THR 38 8.327 -2.807 -2.807 245 HA THR 38 HA THR 38 10.851 -1.309 -1.309 246 HB THR 38 HB THR 38 10.111 -1.312 -1.312 247 HG1 THR 38 HG1 THR 38 12.203 -1.370 -1.370 248 1HG2 THR 38 3HG2 THR 38 9.235 -3.892 -3.892 249 2HG2 THR 38 2HG2 THR 38 10.583 -4.137 -4.137 250 3HG2 THR 38 1HG2 THR 38 9.220 -3.125 -3.125 251 H ILE 39 H ILE 39 12.836 -2.920 -2.920 252 HA ILE 39 HA ILE 39 12.665 -4.947 -4.947 253 HB ILE 39 HB ILE 39 14.836 -4.146 -4.146 254 1HG1 ILE 39 2HG1 ILE 39 15.311 -4.048 -4.048 255 2HG1 ILE 39 1HG1 ILE 39 13.961 -3.034 -3.034 256 1HG2 ILE 39 1HG2 ILE 39 14.769 -6.363 -6.363 257 2HG2 ILE 39 3HG2 ILE 39 16.279 -5.654 -5.654 258 3HG2 ILE 39 2HG2 ILE 39 15.205 -6.479 -6.479 259 1HD1 ILE 39 1HD1 ILE 39 16.578 -2.980 -2.980 260 2HD1 ILE 39 3HD1 ILE 39 16.343 -2.001 -2.001 261 3HD1 ILE 39 2HD1 ILE 39 15.307 -1.758 -1.758 262 H ILE 40 H ILE 40 11.730 -4.950 -4.950 263 HA ILE 40 HA ILE 40 11.778 -7.923 -7.923 264 HB ILE 40 HB ILE 40 13.728 -6.995 -6.995 265 1HG1 ILE 40 2HG1 ILE 40 11.927 -8.332 -8.332 266 2HG1 ILE 40 1HG1 ILE 40 12.183 -9.171 -9.171 267 1HG2 ILE 40 2HG2 ILE 40 12.182 -5.068 -5.068 268 2HG2 ILE 40 1HG2 ILE 40 11.652 -6.246 -6.246 269 3HG2 ILE 40 3HG2 ILE 40 13.350 -5.772 -5.772 270 1HD1 ILE 40 1HD1 ILE 40 14.731 -8.294 -8.294 271 2HD1 ILE 40 3HD1 ILE 40 14.019 -8.817 -8.817 272 3HD1 ILE 40 2HD1 ILE 40 14.115 -9.938 -9.938 273 H ALA 41 H ALA 41 9.657 -5.881 -5.881 274 HA ALA 41 HA ALA 41 7.660 -7.064 -7.064 275 1HB ALA 41 3HB ALA 41 9.044 -5.042 -5.042 276 2HB ALA 41 2HB ALA 41 7.673 -4.174 -4.174 277 3HB ALA 41 1HB ALA 41 7.397 -5.527 -5.527 278 H ASP 42 H ASP 42 5.497 -5.885 -5.885 279 HA ASP 42 HA ASP 42 5.381 -4.464 -4.464 280 1HB ASP 42 2HB ASP 42 4.656 -7.094 -7.094 281 2HB ASP 42 1HB ASP 42 3.127 -6.280 -6.280 282 H CYS 43 H CYS 43 3.382 -3.199 -3.199 283 HA CYS 43 HA CYS 43 2.379 -2.302 -2.302 284 1HB CYS 43 2HB CYS 43 2.856 -0.933 -0.933 285 2HB CYS 43 1HB CYS 43 1.611 -0.303 -0.303 286 H CYS 44 H CYS 44 0.590 -3.631 -3.631 287 HA CYS 44 HA CYS 44 -1.455 -3.670 -3.670 288 1HB CYS 44 2HB CYS 44 -0.520 -5.660 -5.660 289 2HB CYS 44 1HB CYS 44 -2.277 -5.519 -5.519 290 H ARG 45 H ARG 45 -3.657 -3.218 -3.218 291 HA ARG 45 HA ARG 45 -3.938 -1.793 -1.793 292 1HB ARG 45 2HB ARG 45 -4.015 -0.230 -0.230 293 2HB ARG 45 1HB ARG 45 -5.295 -1.186 -1.186 294 1HG ARG 45 2HG ARG 45 -5.979 -0.553 -0.553 295 2HG ARG 45 1HG ARG 45 -5.619 0.920 0.920 296 1HD ARG 45 2HD ARG 45 -7.573 -1.244 -1.244 297 2HD ARG 45 1HD ARG 45 -7.997 0.354 0.354 298 HE ARG 45 HE ARG 45 -6.306 0.286 0.286 299 1HH1 ARG 45 2HH1 ARG 45 -7.328 2.726 2.726 300 2HH1 ARG 45 1HH1 ARG 45 -8.939 2.630 2.630 301 1HH2 ARG 45 1HH2 ARG 45 -9.286 -0.752 -0.752 302 2HH2 ARG 45 2HH2 ARG 45 -10.047 0.660 0.660 303 H LYS 46 H LYS 46 -4.944 -3.387 -3.387 304 HA LYS 46 HA LYS 46 -6.676 -5.398 -5.398 305 1HB LYS 46 2HB LYS 46 -5.860 -4.841 -4.841 306 2HB LYS 46 1HB LYS 46 -7.209 -3.708 -3.708 307 1HG LYS 46 2HG LYS 46 -8.544 -5.867 -5.867 308 2HG LYS 46 1HG LYS 46 -7.236 -6.685 -6.685 309 1HD LYS 46 2HD LYS 46 -8.016 -4.627 -4.627 310 2HD LYS 46 1HD LYS 46 -9.531 -5.262 -5.262 311 1HE LYS 46 2HE LYS 46 -9.106 -7.433 -7.433 312 2HE LYS 46 1HE LYS 46 -7.379 -7.126 -7.126 313 1HZ LYS 46 2HZ LYS 46 -8.814 -5.270 -5.270 314 2HZ LYS 46 1HZ LYS 46 -9.374 -6.831 -6.831 315 3HZ LYS 46 3HZ LYS 46 -7.724 -6.465 -6.465 316 H LYS 47 H LYS 47 -8.862 -5.559 -5.559 317 HA LYS 47 HA LYS 47 -10.136 -3.386 -3.386 318 1HB LYS 47 2HB LYS 47 -11.187 -5.972 -5.972 319 2HB LYS 47 1HB LYS 47 -12.258 -4.814 -4.814 320 1HG LYS 47 2HG LYS 47 -11.224 -5.082 -5.082 321 2HG LYS 47 1HG LYS 47 -9.729 -5.690 -5.690 322 1HD LYS 47 2HD LYS 47 -10.480 -7.775 -7.775 323 2HD LYS 47 1HD LYS 47 -11.714 -7.497 -7.497 324 1HE LYS 47 2HE LYS 47 -12.751 -8.191 -8.191 325 2HE LYS 47 1HE LYS 47 -13.208 -6.535 -6.535 326 1HZ LYS 47 3HZ LYS 47 -10.878 -7.125 -7.125 327 2HZ LYS 47 2HZ LYS 47 -12.447 -6.999 -6.999 328 3HZ LYS 47 1HZ LYS 47 -11.741 -5.672 -5.672 329 H LYS 48 H LYS 48 -12.308 -2.439 -2.439 330 HA LYS 48 HA LYS 48 -13.418 -1.031 -1.031 331 1HB LYS 48 2HB LYS 48 -12.632 -3.048 -3.048 332 2HB LYS 48 1HB LYS 48 -14.088 -2.054 -2.054 333 1HG LYS 48 2HG LYS 48 -15.030 -3.342 -3.342 334 2HG LYS 48 1HG LYS 48 -13.477 -4.054 -4.054 335 1HD LYS 48 2HD LYS 48 -14.370 -4.546 -4.546 336 2HD LYS 48 1HD LYS 48 -15.324 -5.334 -5.334 337 1HE LYS 48 2HE LYS 48 -13.703 -6.938 -6.938 338 2HE LYS 48 1HE LYS 48 -12.823 -5.849 -5.849 339 1HZ LYS 48 1HZ LYS 48 -12.685 -5.577 -5.577 340 2HZ LYS 48 3HZ LYS 48 -11.650 -6.623 -6.623 341 3HZ LYS 48 2HZ LYS 48 -11.622 -4.957 -4.957 342 1H NH2 49 1HT LYS 48 -10.319 -0.901 -0.901 343 2H NH2 49 2HT LYS 48 -9.842 -0.005 -0.005 Start of MODEL 16 1 1H ALA 1 3H ALA 1 3.173 -2.921 -2.921 2 2H ALA 1 2H ALA 1 4.623 -3.701 -3.701 3 3H ALA 1 1H ALA 1 3.855 -2.666 -2.666 4 HA ALA 1 HA ALA 1 5.275 -1.121 -1.121 5 1HB ALA 1 2HB ALA 1 5.815 -3.251 -3.251 6 2HB ALA 1 1HB ALA 1 5.929 -1.666 -1.666 7 3HB ALA 1 3HB ALA 1 6.914 -2.035 -2.035 8 H ALA 2 H ALA 2 3.713 0.500 0.500 9 HA ALA 2 HA ALA 2 1.561 0.803 0.803 10 1HB ALA 2 1HB ALA 2 3.281 2.623 2.623 11 2HB ALA 2 3HB ALA 2 2.585 3.381 3.381 12 3HB ALA 2 2HB ALA 2 1.531 2.656 2.656 13 H CYS 3 H CYS 3 1.337 2.149 2.149 14 HA CYS 3 HA CYS 3 3.761 2.515 2.515 15 1HB CYS 3 2HB CYS 3 3.281 0.133 0.133 16 2HB CYS 3 1HB CYS 3 1.623 0.524 0.524 17 H LYS 4 H LYS 4 0.876 1.939 1.939 18 HA LYS 4 HA LYS 4 -0.678 4.200 4.200 19 1HB LYS 4 2HB LYS 4 2.000 4.885 4.885 20 2HB LYS 4 1HB LYS 4 0.743 5.399 5.399 21 1HG LYS 4 2HG LYS 4 -0.107 6.941 6.941 22 2HG LYS 4 1HG LYS 4 0.162 5.912 5.912 23 1HD LYS 4 2HD LYS 4 1.615 7.915 7.915 24 2HD LYS 4 1HD LYS 4 2.566 6.434 6.434 25 1HE LYS 4 2HE LYS 4 3.494 7.971 7.971 26 2HE LYS 4 1HE LYS 4 2.575 6.784 6.784 27 1HZ LYS 4 2HZ LYS 4 0.960 8.981 8.981 28 2HZ LYS 4 1HZ LYS 4 2.271 9.495 9.495 29 3HZ LYS 4 3HZ LYS 4 1.184 8.345 8.345 30 H CYS 5 H CYS 5 -1.301 5.028 5.028 31 HA CYS 5 HA CYS 5 -1.330 2.619 2.619 32 1HB CYS 5 2HB CYS 5 -3.435 2.588 2.588 33 2HB CYS 5 1HB CYS 5 -3.772 4.246 4.246 34 H ASP 6 H ASP 6 -1.601 3.130 3.130 35 HA ASP 6 HA ASP 6 -0.391 5.524 5.524 36 1HB ASP 6 2HB ASP 6 -0.791 3.342 3.342 37 2HB ASP 6 1HB ASP 6 -2.405 3.972 3.972 38 H ASP 7 H ASP 7 -3.619 4.951 4.951 39 HA ASP 7 HA ASP 7 -4.304 7.755 7.755 40 1HB ASP 7 2HB ASP 7 -5.547 5.339 5.339 41 2HB ASP 7 1HB ASP 7 -6.717 6.347 6.347 42 H GLU 8 H GLU 8 -3.439 6.784 6.784 43 HA GLU 8 HA GLU 8 -5.645 6.120 6.120 44 1HB GLU 8 2HB GLU 8 -4.041 6.960 6.960 45 2HB GLU 8 1HB GLU 8 -3.454 5.633 5.633 46 1HG GLU 8 2HG GLU 8 -1.789 6.892 6.892 47 2HG GLU 8 1HG GLU 8 -2.871 8.254 8.254 48 H GLY 9 H GLY 9 -4.440 9.115 9.115 49 1HA GLY 9 2HA GLY 9 -6.259 10.908 10.908 50 2HA GLY 9 1HA GLY 9 -6.356 10.609 10.609 51 HA PRO 10 HA PRO 10 -3.024 13.803 13.803 52 1HB PRO 10 2HB PRO 10 -4.473 16.072 16.072 53 2HB PRO 10 1HB PRO 10 -4.350 15.331 15.331 54 1HG PRO 10 2HG PRO 10 -6.630 15.339 15.339 55 2HG PRO 10 1HG PRO 10 -6.634 15.204 15.204 56 1HD PRO 10 2HD PRO 10 -6.963 13.075 13.075 57 2HD PRO 10 1HD PRO 10 -6.676 12.918 12.918 58 H ASP 11 H ASP 11 -5.564 13.756 13.756 59 HA ASP 11 HA ASP 11 -5.466 14.279 14.279 60 1HB ASP 11 2HB ASP 11 -3.388 12.389 12.389 61 2HB ASP 11 1HB ASP 11 -2.878 13.382 13.382 62 H ILE 12 H ILE 12 -3.249 14.944 14.944 63 HA ILE 12 HA ILE 12 -1.967 17.279 17.279 64 HB ILE 12 HB ILE 12 -4.227 17.965 17.965 65 1HG1 ILE 12 2HG1 ILE 12 -2.322 19.526 19.526 66 2HG1 ILE 12 1HG1 ILE 12 -3.318 20.041 20.041 67 1HG2 ILE 12 2HG2 ILE 12 -3.900 16.481 16.481 68 2HG2 ILE 12 1HG2 ILE 12 -2.719 17.661 17.661 69 3HG2 ILE 12 3HG2 ILE 12 -4.403 18.134 18.134 70 1HD1 ILE 12 2HD1 ILE 12 -1.483 18.477 18.477 71 2HD1 ILE 12 1HD1 ILE 12 -0.506 19.125 19.125 72 3HD1 ILE 12 3HD1 ILE 12 -1.318 20.221 20.221 73 H ARG 13 H ARG 13 -2.381 15.283 15.283 74 HA ARG 13 HA ARG 13 0.162 16.181 16.181 75 1HB ARG 13 2HB ARG 13 -2.116 14.608 14.608 76 2HB ARG 13 1HB ARG 13 -0.607 13.780 13.780 77 1HG ARG 13 2HG ARG 13 -0.773 15.141 15.141 78 2HG ARG 13 1HG ARG 13 0.109 16.227 16.227 79 1HD ARG 13 2HD ARG 13 -2.289 16.958 16.958 80 2HD ARG 13 1HD ARG 13 -2.797 16.269 16.269 81 HE ARG 13 HE ARG 13 -1.483 17.962 17.962 82 1HH1 ARG 13 1HH2 ARG 13 -0.090 17.925 17.925 83 2HH1 ARG 13 2HH2 ARG 13 -0.109 19.638 19.638 84 1HH2 ARG 13 2HH1 ARG 13 -2.116 20.285 20.285 85 2HH2 ARG 13 1HH1 ARG 13 -1.256 20.974 20.974 86 H THR 14 H THR 14 -0.769 12.785 12.785 87 HA THR 14 HA THR 14 1.509 12.349 12.349 88 HB THR 14 HB THR 14 1.545 10.412 10.412 89 HG1 THR 14 HG1 THR 14 2.200 13.127 13.127 90 1HG2 THR 14 1HG2 THR 14 3.441 12.028 12.028 91 2HG2 THR 14 3HG2 THR 14 4.023 11.380 11.380 92 3HG2 THR 14 2HG2 THR 14 3.409 10.289 10.289 93 H ALA 15 H ALA 15 -1.448 12.073 12.073 94 HA ALA 15 HA ALA 15 -3.014 10.536 10.536 95 1HB ALA 15 2HB ALA 15 -0.453 9.810 9.810 96 2HB ALA 15 1HB ALA 15 -1.376 8.345 8.345 97 3HB ALA 15 3HB ALA 15 -2.052 9.594 9.594 98 HA PRO 16 HA PRO 16 -3.625 7.590 7.590 99 1HB PRO 16 2HB PRO 16 -5.610 6.121 6.121 100 2HB PRO 16 1HB PRO 16 -5.851 7.761 7.761 101 1HG PRO 16 2HG PRO 16 -5.676 6.816 6.816 102 2HG PRO 16 1HG PRO 16 -6.472 8.254 8.254 103 1HD PRO 16 2HD PRO 16 -3.954 8.158 8.158 104 2HD PRO 16 1HD PRO 16 -4.658 9.557 9.557 105 H LEU 17 H LEU 17 -1.719 6.871 6.871 106 HA LEU 17 HA LEU 17 -0.643 4.958 4.958 107 1HB LEU 17 2HB LEU 17 -1.093 4.399 4.399 108 2HB LEU 17 1HB LEU 17 -0.184 3.286 3.286 109 HG LEU 17 HG LEU 17 1.260 4.961 4.961 110 1HD1 LEU 17 2HD1 LEU 17 1.385 4.048 4.048 111 2HD1 LEU 17 1HD1 LEU 17 1.675 5.781 5.781 112 3HD1 LEU 17 3HD1 LEU 17 2.705 4.800 4.800 113 1HD2 LEU 17 2HD2 LEU 17 -0.589 6.778 6.778 114 2HD2 LEU 17 1HD2 LEU 17 1.107 7.259 7.259 115 3HD2 LEU 17 3HD2 LEU 17 0.196 7.004 7.004 116 H THR 18 H THR 18 -3.289 4.891 4.891 117 HA THR 18 HA THR 18 -4.841 2.678 2.678 118 HB THR 18 HB THR 18 -5.595 2.733 2.733 119 HG1 THR 18 HG1 THR 18 -4.910 5.079 5.079 120 1HG2 THR 18 1HG2 THR 18 -6.081 4.439 4.439 121 2HG2 THR 18 3HG2 THR 18 -6.212 5.385 5.385 122 3HG2 THR 18 2HG2 THR 18 -7.203 3.942 3.942 123 H GLY 19 H GLY 19 -1.837 2.748 2.748 124 1HA GLY 19 2HA GLY 19 -2.192 0.028 0.028 125 2HA GLY 19 1HA GLY 19 -0.772 1.052 1.052 126 H THR 20 H THR 20 -0.447 -1.613 -1.613 127 HA THR 20 HA THR 20 0.835 -1.275 -1.275 128 HB THR 20 HB THR 20 -0.935 -3.676 -3.676 129 HG1 THR 20 HG1 THR 20 -2.451 -2.546 -2.546 130 1HG2 THR 20 2HG2 THR 20 0.648 -2.496 -2.496 131 2HG2 THR 20 1HG2 THR 20 -0.856 -3.320 -3.320 132 3HG2 THR 20 3HG2 THR 20 0.420 -4.187 -4.187 133 H VAL 21 H VAL 21 2.430 -2.985 -2.985 134 HA VAL 21 HA VAL 21 3.400 -4.174 -4.174 135 HB VAL 21 HB VAL 21 4.841 -3.730 -3.730 136 1HG1 VAL 21 1HG1 VAL 21 5.618 -4.963 -4.963 137 2HG1 VAL 21 3HG1 VAL 21 6.833 -4.126 -4.126 138 3HG1 VAL 21 2HG1 VAL 21 5.978 -5.516 -5.516 139 1HG2 VAL 21 3HG2 VAL 21 4.198 -1.678 -1.678 140 2HG2 VAL 21 2HG2 VAL 21 5.929 -1.887 -1.887 141 3HG2 VAL 21 1HG2 VAL 21 5.220 -2.313 -2.313 142 H ASP 22 H ASP 22 3.965 -6.406 -6.406 143 HA ASP 22 HA ASP 22 3.144 -8.039 -8.039 144 1HB ASP 22 2HB ASP 22 1.541 -7.789 -7.789 145 2HB ASP 22 1HB ASP 22 2.489 -9.222 -9.222 146 H LEU 23 H LEU 23 5.095 -8.935 -8.935 147 HA LEU 23 HA LEU 23 7.232 -9.450 -9.450 148 1HB LEU 23 2HB LEU 23 6.602 -10.043 -10.043 149 2HB LEU 23 1HB LEU 23 7.580 -11.296 -11.296 150 HG LEU 23 HG LEU 23 9.038 -9.586 -9.586 151 1HD1 LEU 23 2HD1 LEU 23 8.932 -10.249 -10.249 152 2HD1 LEU 23 1HD1 LEU 23 9.707 -8.687 -8.687 153 3HD1 LEU 23 3HD1 LEU 23 10.333 -10.127 -10.127 154 1HD2 LEU 23 1HD2 LEU 23 7.413 -7.716 -7.716 155 2HD2 LEU 23 3HD2 LEU 23 8.952 -7.265 -7.265 156 3HD2 LEU 23 2HD2 LEU 23 7.574 -7.674 -7.674 157 H GLY 24 H GLY 24 6.723 -10.688 -10.688 158 1HA GLY 24 2HA GLY 24 6.917 -13.233 -13.233 159 2HA GLY 24 1HA GLY 24 5.430 -13.336 -13.336 160 H SER 25 H SER 25 3.584 -11.944 -11.944 161 HA SER 25 HA SER 25 3.546 -10.902 -10.902 162 1HB SER 25 2HB SER 25 2.766 -12.648 -12.648 163 2HB SER 25 1HB SER 25 3.936 -13.482 -13.482 164 HG SER 25 HG SER 25 2.335 -14.643 -14.643 165 H CYS 26 H CYS 26 1.328 -10.348 -10.348 166 HA CYS 26 HA CYS 26 -0.328 -9.516 -9.516 167 1HB CYS 26 2HB CYS 26 -1.080 -10.044 -10.044 168 2HB CYS 26 1HB CYS 26 -2.057 -9.131 -9.131 169 H ASN 27 H ASN 27 -2.892 -10.316 -10.316 170 HA ASN 27 HA ASN 27 -3.070 -13.237 -13.237 171 1HB ASN 27 2HB ASN 27 -3.159 -11.755 -11.755 172 2HB ASN 27 1HB ASN 27 -4.124 -13.217 -13.217 173 1HD2 ASN 27 2HD2 ASN 27 -1.024 -15.167 -15.167 174 2HD2 ASN 27 1HD2 ASN 27 -2.468 -14.857 -14.857 175 H ALA 28 H ALA 28 -5.419 -13.906 -13.906 176 HA ALA 28 HA ALA 28 -7.237 -12.450 -12.450 177 1HB ALA 28 2HB ALA 28 -7.313 -14.783 -14.783 178 2HB ALA 28 1HB ALA 28 -8.711 -13.786 -13.786 179 3HB ALA 28 3HB ALA 28 -8.447 -14.306 -14.306 180 H GLY 29 H GLY 29 -9.027 -11.072 -11.072 181 1HA GLY 29 2HA GLY 29 -10.156 -9.484 -9.484 182 2HA GLY 29 1HA GLY 29 -9.239 -10.063 -10.063 183 H TRP 30 H TRP 30 -7.245 -9.359 -9.359 184 HA TRP 30 HA TRP 30 -6.672 -6.638 -6.638 185 1HB TRP 30 2HB TRP 30 -4.762 -8.842 -8.842 186 2HB TRP 30 1HB TRP 30 -4.249 -7.158 -7.158 187 HD1 TRP 30 HD1 TRP 30 -5.513 -10.059 -10.059 188 HE1 TRP 30 HE1 TRP 30 -5.021 -9.537 -9.537 189 HE3 TRP 30 HE3 TRP 30 -3.849 -5.249 -5.249 190 HZ2 TRP 30 HZ2 TRP 30 -4.050 -7.366 -7.366 191 HZ3 TRP 30 HZ3 TRP 30 -3.148 -3.979 -3.979 192 HH2 TRP 30 HH2 TRP 30 -3.247 -5.030 -5.030 193 H GLU 31 H GLU 31 -5.488 -5.247 -5.247 194 HA GLU 31 HA GLU 31 -5.991 -6.031 -6.031 195 1HB GLU 31 2HB GLU 31 -7.987 -4.753 -4.753 196 2HB GLU 31 1HB GLU 31 -6.920 -3.391 -3.391 197 1HG GLU 31 2HG GLU 31 -7.820 -2.954 -2.954 198 2HG GLU 31 1HG GLU 31 -6.182 -3.545 -3.545 199 H LYS 32 H LYS 32 -3.887 -5.938 -5.938 200 HA LYS 32 HA LYS 32 -1.743 -4.488 -4.488 201 1HB LYS 32 2HB LYS 32 -2.220 -5.984 -5.984 202 2HB LYS 32 1HB LYS 32 -1.867 -4.386 -4.386 203 1HG LYS 32 2HG LYS 32 0.319 -4.539 -4.539 204 2HG LYS 32 1HG LYS 32 -0.056 -5.106 -5.106 205 1HD LYS 32 2HD LYS 32 0.340 -7.253 -7.253 206 2HD LYS 32 1HD LYS 32 -0.676 -7.126 -7.126 207 1HE LYS 32 2HE LYS 32 1.099 -6.771 -6.771 208 2HE LYS 32 1HE LYS 32 1.868 -5.668 -5.668 209 1HZ LYS 32 1HZ LYS 32 1.821 -8.620 -8.620 210 2HZ LYS 32 3HZ LYS 32 3.114 -7.755 -7.755 211 3HZ LYS 32 2HZ LYS 32 2.684 -7.507 -7.507 212 H CYS 33 H CYS 33 -1.357 -2.356 -2.356 213 HA CYS 33 HA CYS 33 -2.883 -0.421 -0.421 214 1HB CYS 33 2HB CYS 33 -2.671 -0.661 -0.661 215 2HB CYS 33 1HB CYS 33 -1.994 0.883 0.883 216 H ALA 34 H ALA 34 0.165 -1.638 -1.638 217 HA ALA 34 HA ALA 34 1.438 0.721 0.721 218 1HB ALA 34 1HB ALA 34 1.784 -0.087 -0.087 219 2HB ALA 34 3HB ALA 34 3.304 -0.279 -0.279 220 3HB ALA 34 2HB ALA 34 2.496 1.289 1.289 221 H SER 35 H SER 35 2.091 -0.264 -0.264 222 HA SER 35 HA SER 35 2.668 -2.934 -2.934 223 1HB SER 35 2HB SER 35 4.527 -0.925 -0.925 224 2HB SER 35 1HB SER 35 3.653 -2.244 -2.244 225 HG SER 35 HG SER 35 2.050 -0.932 -0.932 226 H TYR 36 H TYR 36 3.750 -3.986 -3.986 227 HA TYR 36 HA TYR 36 5.705 -4.826 -4.826 228 1HB TYR 36 2HB TYR 36 6.727 -3.900 -3.900 229 2HB TYR 36 1HB TYR 36 7.390 -2.665 -2.665 230 HD1 TYR 36 HD2 TYR 36 6.764 -6.343 -6.343 231 HD2 TYR 36 HD1 TYR 36 9.624 -3.139 -3.139 232 HE1 TYR 36 HE2 TYR 36 8.523 -7.927 -7.927 233 HE2 TYR 36 HE1 TYR 36 11.383 -4.722 -4.722 234 HH TYR 36 HH TYR 36 10.613 -8.069 -8.069 235 H TYR 37 H TYR 37 7.917 -2.919 -2.919 236 HA TYR 37 HA TYR 37 6.929 -0.664 -0.664 237 1HB TYR 37 2HB TYR 37 5.546 -2.247 -2.247 238 2HB TYR 37 1HB TYR 37 6.974 -3.192 -3.192 239 HD1 TYR 37 HD2 TYR 37 6.865 0.506 0.506 240 HD2 TYR 37 HD1 TYR 37 6.887 -2.937 -2.937 241 HE1 TYR 37 HE2 TYR 37 7.262 1.970 1.970 242 HE2 TYR 37 HE1 TYR 37 7.283 -1.472 -1.472 243 HH TYR 37 HH TYR 37 7.770 2.027 2.027 244 H THR 38 H THR 38 8.761 -2.859 -2.859 245 HA THR 38 HA THR 38 11.191 -1.247 -1.247 246 HB THR 38 HB THR 38 10.457 -1.281 -1.281 247 HG1 THR 38 HG1 THR 38 12.743 -1.376 -1.376 248 1HG2 THR 38 2HG2 THR 38 9.861 -3.963 -3.963 249 2HG2 THR 38 1HG2 THR 38 11.196 -4.022 -4.022 250 3HG2 THR 38 3HG2 THR 38 9.714 -3.158 -3.158 251 H ILE 39 H ILE 39 13.268 -2.744 -2.744 252 HA ILE 39 HA ILE 39 13.275 -4.731 -4.731 253 HB ILE 39 HB ILE 39 15.282 -3.970 -3.970 254 1HG1 ILE 39 2HG1 ILE 39 14.957 -2.335 -2.335 255 2HG1 ILE 39 1HG1 ILE 39 16.515 -3.133 -3.133 256 1HG2 ILE 39 1HG2 ILE 39 15.328 -6.173 -6.173 257 2HG2 ILE 39 3HG2 ILE 39 16.828 -5.379 -5.379 258 3HG2 ILE 39 2HG2 ILE 39 15.846 -6.218 -6.218 259 1HD1 ILE 39 3HD1 ILE 39 15.269 -4.772 -4.772 260 2HD1 ILE 39 2HD1 ILE 39 13.947 -3.605 -3.605 261 3HD1 ILE 39 1HD1 ILE 39 15.524 -3.141 -3.141 262 H ILE 40 H ILE 40 12.288 -4.859 -4.859 263 HA ILE 40 HA ILE 40 12.256 -7.828 -7.828 264 HB ILE 40 HB ILE 40 14.173 -6.704 -6.704 265 1HG1 ILE 40 2HG1 ILE 40 14.006 -9.070 -9.070 266 2HG1 ILE 40 1HG1 ILE 40 13.932 -8.715 -8.715 267 1HG2 ILE 40 2HG2 ILE 40 12.078 -5.596 -5.596 268 2HG2 ILE 40 1HG2 ILE 40 12.245 -7.086 -7.086 269 3HG2 ILE 40 3HG2 ILE 40 13.607 -5.974 -5.974 270 1HD1 ILE 40 3HD1 ILE 40 11.483 -9.087 -9.087 271 2HD1 ILE 40 2HD1 ILE 40 12.202 -10.372 -10.372 272 3HD1 ILE 40 1HD1 ILE 40 11.525 -8.946 -8.946 273 H ALA 41 H ALA 41 10.148 -5.848 -5.848 274 HA ALA 41 HA ALA 41 8.122 -7.043 -7.043 275 1HB ALA 41 2HB ALA 41 9.484 -5.045 -5.045 276 2HB ALA 41 1HB ALA 41 8.117 -4.169 -4.169 277 3HB ALA 41 3HB ALA 41 7.835 -5.551 -5.551 278 H ASP 42 H ASP 42 5.958 -5.985 -5.985 279 HA ASP 42 HA ASP 42 5.929 -4.593 -4.593 280 1HB ASP 42 2HB ASP 42 4.845 -7.098 -7.098 281 2HB ASP 42 1HB ASP 42 3.466 -5.998 -5.998 282 H CYS 43 H CYS 43 3.033 -4.237 -4.237 283 HA CYS 43 HA CYS 43 2.506 -2.722 -2.722 284 1HB CYS 43 2HB CYS 43 3.363 -1.399 -1.399 285 2HB CYS 43 1HB CYS 43 2.016 -0.662 -0.662 286 H CYS 44 H CYS 44 0.742 -4.287 -4.287 287 HA CYS 44 HA CYS 44 -1.272 -3.862 -3.862 288 1HB CYS 44 2HB CYS 44 -0.498 -6.094 -6.094 289 2HB CYS 44 1HB CYS 44 -2.240 -5.819 -5.819 290 H ARG 45 H ARG 45 -3.438 -3.282 -3.282 291 HA ARG 45 HA ARG 45 -3.689 -1.950 -1.950 292 1HB ARG 45 2HB ARG 45 -3.957 -0.471 -0.471 293 2HB ARG 45 1HB ARG 45 -5.262 -1.501 -1.501 294 1HG ARG 45 2HG ARG 45 -6.132 -1.033 -1.033 295 2HG ARG 45 1HG ARG 45 -5.271 0.473 0.473 296 1HD ARG 45 2HD ARG 45 -7.144 -0.626 -0.626 297 2HD ARG 45 1HD ARG 45 -7.798 0.254 0.254 298 HE ARG 45 HE ARG 45 -5.956 2.024 2.024 299 1HH1 ARG 45 2HH1 ARG 45 -6.844 -0.155 -0.155 300 2HH1 ARG 45 1HH1 ARG 45 -7.510 1.011 1.011 301 1HH2 ARG 45 1HH2 ARG 45 -7.354 3.626 3.626 302 2HH2 ARG 45 2HH2 ARG 45 -7.799 3.151 3.151 303 H LYS 46 H LYS 46 -4.826 -3.161 -3.161 304 HA LYS 46 HA LYS 46 -6.326 -5.466 -5.466 305 1HB LYS 46 2HB LYS 46 -5.580 -4.338 -4.338 306 2HB LYS 46 1HB LYS 46 -7.219 -3.690 -3.690 307 1HG LYS 46 2HG LYS 46 -7.843 -6.201 -6.201 308 2HG LYS 46 1HG LYS 46 -6.312 -6.535 -6.535 309 1HD LYS 46 2HD LYS 46 -7.055 -5.428 -5.428 310 2HD LYS 46 1HD LYS 46 -8.508 -4.832 -4.832 311 1HE LYS 46 2HE LYS 46 -9.540 -6.907 -6.907 312 2HE LYS 46 1HE LYS 46 -8.010 -7.785 -7.785 313 1HZ LYS 46 3HZ LYS 46 -8.599 -6.095 -6.095 314 2HZ LYS 46 2HZ LYS 46 -9.500 -7.527 -7.527 315 3HZ LYS 46 1HZ LYS 46 -7.804 -7.593 -7.593 316 H LYS 47 H LYS 47 -7.664 -5.057 -5.057 317 HA LYS 47 HA LYS 47 -9.611 -4.361 -4.361 318 1HB LYS 47 2HB LYS 47 -10.367 -4.766 -4.766 319 2HB LYS 47 1HB LYS 47 -11.538 -3.950 -3.950 320 1HG LYS 47 2HG LYS 47 -11.817 -5.801 -5.801 321 2HG LYS 47 1HG LYS 47 -10.221 -6.451 -6.451 322 1HD LYS 47 2HD LYS 47 -10.926 -7.234 -7.234 323 2HD LYS 47 1HD LYS 47 -12.404 -6.271 -6.271 324 1HE LYS 47 2HE LYS 47 -11.775 -8.558 -8.558 325 2HE LYS 47 1HE LYS 47 -12.827 -8.681 -8.681 326 1HZ LYS 47 2HZ LYS 47 -13.559 -6.453 -6.453 327 2HZ LYS 47 1HZ LYS 47 -13.521 -7.849 -7.849 328 3HZ LYS 47 3HZ LYS 47 -14.487 -7.810 -7.810 329 H LYS 48 H LYS 48 -11.367 -2.523 -2.523 330 HA LYS 48 HA LYS 48 -11.879 -0.224 -0.224 331 1HB LYS 48 2HB LYS 48 -10.326 -0.720 -0.720 332 2HB LYS 48 1HB LYS 48 -9.620 0.705 0.705 333 1HG LYS 48 2HG LYS 48 -12.604 0.477 0.477 334 2HG LYS 48 1HG LYS 48 -11.602 1.039 1.039 335 1HD LYS 48 2HD LYS 48 -10.575 2.560 2.560 336 2HD LYS 48 1HD LYS 48 -12.217 2.364 2.364 337 1HE LYS 48 2HE LYS 48 -11.482 3.355 3.355 338 2HE LYS 48 1HE LYS 48 -12.045 4.363 4.363 339 1HZ LYS 48 2HZ LYS 48 -14.049 2.845 2.845 340 2HZ LYS 48 1HZ LYS 48 -13.534 2.273 2.273 341 3HZ LYS 48 3HZ LYS 48 -13.934 3.909 3.909 342 1H NH2 49 1HT LYS 48 -10.206 -1.339 -1.339 343 2H NH2 49 2HT LYS 48 -9.151 -0.111 -0.111 Start of MODEL 17 1 1H ALA 1 3H ALA 1 3.439 -3.119 -3.119 2 2H ALA 1 2H ALA 1 4.781 -3.708 -3.708 3 3H ALA 1 1H ALA 1 3.761 -2.545 -2.545 4 HA ALA 1 HA ALA 1 5.392 -1.150 -1.150 5 1HB ALA 1 1HB ALA 1 5.898 -3.259 -3.259 6 2HB ALA 1 3HB ALA 1 6.655 -1.670 -1.670 7 3HB ALA 1 2HB ALA 1 6.972 -2.710 -2.710 8 H ALA 2 H ALA 2 2.999 -0.316 -0.316 9 HA ALA 2 HA ALA 2 1.692 -0.098 -0.098 10 1HB ALA 2 2HB ALA 2 1.491 1.191 1.191 11 2HB ALA 2 1HB ALA 2 1.969 2.507 2.507 12 3HB ALA 2 3HB ALA 2 0.517 1.570 1.570 13 H CYS 3 H CYS 3 1.832 1.373 1.373 14 HA CYS 3 HA CYS 3 4.333 2.955 2.955 15 1HB CYS 3 2HB CYS 3 4.900 1.960 1.960 16 2HB CYS 3 1HB CYS 3 4.794 0.683 0.683 17 H LYS 4 H LYS 4 1.168 3.104 3.104 18 HA LYS 4 HA LYS 4 -0.341 4.646 4.646 19 1HB LYS 4 2HB LYS 4 2.302 5.734 5.734 20 2HB LYS 4 1HB LYS 4 1.131 6.143 6.143 21 1HG LYS 4 2HG LYS 4 -0.381 7.095 7.095 22 2HG LYS 4 1HG LYS 4 0.625 6.527 6.527 23 1HD LYS 4 2HD LYS 4 1.434 8.565 8.565 24 2HD LYS 4 1HD LYS 4 1.039 8.911 8.911 25 1HE LYS 4 2HE LYS 4 3.362 7.254 7.254 26 2HE LYS 4 1HE LYS 4 3.451 8.810 8.810 27 1HZ LYS 4 1HZ LYS 4 2.190 7.591 7.591 28 2HZ LYS 4 3HZ LYS 4 2.723 6.172 6.172 29 3HZ LYS 4 2HZ LYS 4 3.854 7.298 7.298 30 H CYS 5 H CYS 5 -1.524 4.931 4.931 31 HA CYS 5 HA CYS 5 -1.009 2.725 2.725 32 1HB CYS 5 2HB CYS 5 -3.323 4.289 4.289 33 2HB CYS 5 1HB CYS 5 -3.237 4.136 4.136 34 H ASP 6 H ASP 6 -1.336 3.281 3.281 35 HA ASP 6 HA ASP 6 0.635 5.189 5.189 36 1HB ASP 6 2HB ASP 6 -0.037 4.688 4.688 37 2HB ASP 6 1HB ASP 6 -0.161 3.188 3.188 38 H ASP 7 H ASP 7 -2.853 5.411 5.411 39 HA ASP 7 HA ASP 7 -2.637 8.333 8.333 40 1HB ASP 7 2HB ASP 7 -4.724 6.354 6.354 41 2HB ASP 7 1HB ASP 7 -5.100 8.073 8.073 42 H GLU 8 H GLU 8 -2.306 7.521 7.521 43 HA GLU 8 HA GLU 8 -4.508 6.996 6.996 44 1HB GLU 8 2HB GLU 8 -3.243 8.631 8.631 45 2HB GLU 8 1HB GLU 8 -2.500 7.102 7.102 46 1HG GLU 8 2HG GLU 8 -0.842 8.129 8.129 47 2HG GLU 8 1HG GLU 8 -1.955 9.280 9.280 48 H GLY 9 H GLY 9 -3.497 10.119 10.119 49 1HA GLY 9 2HA GLY 9 -5.530 11.529 11.529 50 2HA GLY 9 1HA GLY 9 -6.075 11.271 11.271 51 HA PRO 10 HA PRO 10 -3.177 14.992 14.992 52 1HB PRO 10 2HB PRO 10 -5.054 16.975 16.975 53 2HB PRO 10 1HB PRO 10 -4.319 16.191 16.191 54 1HG PRO 10 2HG PRO 10 -7.050 15.874 15.874 55 2HG PRO 10 1HG PRO 10 -6.478 15.652 15.652 56 1HD PRO 10 2HD PRO 10 -7.026 13.595 13.595 57 2HD PRO 10 1HD PRO 10 -6.184 13.406 13.406 58 H ASP 11 H ASP 11 -3.332 13.877 13.877 59 HA ASP 11 HA ASP 11 -5.189 14.911 14.911 60 1HB ASP 11 2HB ASP 11 -2.397 13.903 13.903 61 2HB ASP 11 1HB ASP 11 -3.809 13.853 13.853 62 H ILE 12 H ILE 12 -3.839 15.956 15.956 63 HA ILE 12 HA ILE 12 -2.472 18.370 18.370 64 HB ILE 12 HB ILE 12 -4.783 18.869 18.869 65 1HG1 ILE 12 2HG1 ILE 12 -2.929 20.070 20.070 66 2HG1 ILE 12 1HG1 ILE 12 -2.634 20.382 20.382 67 1HG2 ILE 12 2HG2 ILE 12 -4.708 17.038 17.038 68 2HG2 ILE 12 1HG2 ILE 12 -3.749 18.148 18.148 69 3HG2 ILE 12 3HG2 ILE 12 -5.399 18.575 18.575 70 1HD1 ILE 12 3HD1 ILE 12 -5.385 20.745 20.745 71 2HD1 ILE 12 2HD1 ILE 12 -4.703 21.470 21.470 72 3HD1 ILE 12 1HD1 ILE 12 -4.177 22.023 22.023 73 H ARG 13 H ARG 13 -2.814 16.185 16.185 74 HA ARG 13 HA ARG 13 -0.393 17.313 17.313 75 1HB ARG 13 2HB ARG 13 -2.669 15.986 15.986 76 2HB ARG 13 1HB ARG 13 -1.352 14.830 14.830 77 1HG ARG 13 2HG ARG 13 -0.968 15.994 15.994 78 2HG ARG 13 1HG ARG 13 -0.144 17.120 17.120 79 1HD ARG 13 2HD ARG 13 -2.349 18.322 18.322 80 2HD ARG 13 1HD ARG 13 -3.001 17.295 17.295 81 HE ARG 13 HE ARG 13 -0.899 19.368 19.368 82 1HH1 ARG 13 2HH1 ARG 13 -0.119 17.562 17.562 83 2HH1 ARG 13 1HH1 ARG 13 -1.230 17.784 17.784 84 1HH2 ARG 13 1HH2 ARG 13 -3.605 19.404 19.404 85 2HH2 ARG 13 2HH2 ARG 13 -3.204 18.826 18.826 86 H THR 14 H THR 14 -1.363 13.954 13.954 87 HA THR 14 HA THR 14 1.237 13.541 13.541 88 HB THR 14 HB THR 14 1.056 11.291 11.291 89 HG1 THR 14 HG1 THR 14 1.074 12.498 12.498 90 1HG2 THR 14 3HG2 THR 14 2.731 13.777 13.777 91 2HG2 THR 14 2HG2 THR 14 2.965 12.615 12.615 92 3HG2 THR 14 1HG2 THR 14 3.187 12.114 12.114 93 H ALA 15 H ALA 15 -1.097 11.245 11.245 94 HA ALA 15 HA ALA 15 -2.730 10.753 10.753 95 1HB ALA 15 3HB ALA 15 -0.009 9.909 9.909 96 2HB ALA 15 2HB ALA 15 -1.085 8.511 8.511 97 3HB ALA 15 1HB ALA 15 -1.394 9.863 9.863 98 HA PRO 16 HA PRO 16 -4.157 7.796 7.796 99 1HB PRO 16 2HB PRO 16 -6.072 6.633 6.633 100 2HB PRO 16 1HB PRO 16 -6.235 8.254 8.254 101 1HG PRO 16 2HG PRO 16 -5.713 7.450 7.450 102 2HG PRO 16 1HG PRO 16 -6.447 8.932 8.932 103 1HD PRO 16 2HD PRO 16 -3.773 8.621 8.621 104 2HD PRO 16 1HD PRO 16 -4.453 10.042 10.042 105 H LEU 17 H LEU 17 -1.965 6.987 6.987 106 HA LEU 17 HA LEU 17 -0.981 5.008 5.008 107 1HB LEU 17 2HB LEU 17 -1.759 4.678 4.678 108 2HB LEU 17 1HB LEU 17 -1.448 3.166 3.166 109 HG LEU 17 HG LEU 17 0.741 4.045 4.045 110 1HD1 LEU 17 1HD1 LEU 17 0.067 6.449 6.449 111 2HD1 LEU 17 3HD1 LEU 17 0.083 6.405 6.405 112 3HD1 LEU 17 2HD1 LEU 17 1.579 6.159 6.159 113 1HD2 LEU 17 2HD2 LEU 17 0.421 2.819 2.819 114 2HD2 LEU 17 1HD2 LEU 17 1.860 3.835 3.835 115 3HD2 LEU 17 3HD2 LEU 17 0.435 4.398 4.398 116 H THR 18 H THR 18 -2.933 5.018 5.018 117 HA THR 18 HA THR 18 -4.916 2.905 2.905 118 HB THR 18 HB THR 18 -5.837 3.541 3.541 119 HG1 THR 18 HG1 THR 18 -4.770 4.924 4.924 120 1HG2 THR 18 2HG2 THR 18 -5.789 5.100 5.100 121 2HG2 THR 18 1HG2 THR 18 -5.221 6.230 6.230 122 3HG2 THR 18 3HG2 THR 18 -6.780 5.428 5.428 123 H GLY 19 H GLY 19 -1.820 2.607 2.607 124 1HA GLY 19 2HA GLY 19 -2.179 0.423 0.423 125 2HA GLY 19 1HA GLY 19 -0.716 1.406 1.406 126 H THR 20 H THR 20 -1.390 -1.585 -1.585 127 HA THR 20 HA THR 20 0.006 -1.736 -1.736 128 HB THR 20 HB THR 20 -1.940 -3.718 -3.718 129 HG1 THR 20 HG1 THR 20 -2.110 -1.704 -1.704 130 1HG2 THR 20 3HG2 THR 20 -0.411 -3.716 -3.716 131 2HG2 THR 20 2HG2 THR 20 -1.733 -4.822 -4.822 132 3HG2 THR 20 1HG2 THR 20 -0.244 -4.873 -4.873 133 H VAL 21 H VAL 21 1.906 -2.888 -2.888 134 HA VAL 21 HA VAL 21 2.732 -4.146 -4.146 135 HB VAL 21 HB VAL 21 4.365 -3.110 -3.110 136 1HG1 VAL 21 2HG1 VAL 21 5.322 -5.159 -5.159 137 2HG1 VAL 21 1HG1 VAL 21 5.337 -4.266 -4.266 138 3HG1 VAL 21 3HG1 VAL 21 6.331 -3.722 -3.722 139 1HG2 VAL 21 1HG2 VAL 21 3.262 -1.510 -1.510 140 2HG2 VAL 21 3HG2 VAL 21 4.997 -1.339 -1.339 141 3HG2 VAL 21 2HG2 VAL 21 4.400 -2.180 -2.180 142 H ASP 22 H ASP 22 2.681 -6.337 -6.337 143 HA ASP 22 HA ASP 22 2.855 -7.780 -7.780 144 1HB ASP 22 2HB ASP 22 1.478 -8.377 -8.377 145 2HB ASP 22 1HB ASP 22 1.922 -9.702 -9.702 146 H LEU 23 H LEU 23 5.111 -8.000 -8.000 147 HA LEU 23 HA LEU 23 7.001 -8.500 -8.500 148 1HB LEU 23 2HB LEU 23 6.875 -9.885 -9.885 149 2HB LEU 23 1HB LEU 23 8.318 -9.679 -9.679 150 HG LEU 23 HG LEU 23 6.834 -7.185 -7.185 151 1HD1 LEU 23 1HD1 LEU 23 6.915 -8.813 -8.813 152 2HD1 LEU 23 3HD1 LEU 23 8.528 -8.109 -8.109 153 3HD1 LEU 23 2HD1 LEU 23 7.107 -7.064 -7.064 154 1HD2 LEU 23 1HD2 LEU 23 9.201 -7.683 -7.683 155 2HD2 LEU 23 3HD2 LEU 23 8.976 -6.266 -6.266 156 3HD2 LEU 23 2HD2 LEU 23 9.723 -7.721 -7.721 157 H GLY 24 H GLY 24 7.617 -10.264 -10.264 158 1HA GLY 24 2HA GLY 24 7.659 -12.589 -12.589 159 2HA GLY 24 1HA GLY 24 6.315 -12.880 -12.880 160 H SER 25 H SER 25 4.342 -11.271 -11.271 161 HA SER 25 HA SER 25 3.892 -10.666 -10.666 162 1HB SER 25 2HB SER 25 4.239 -12.946 -12.946 163 2HB SER 25 1HB SER 25 3.271 -13.539 -13.539 164 HG SER 25 HG SER 25 2.420 -12.131 -12.131 165 H CYS 26 H CYS 26 1.809 -9.812 -9.812 166 HA CYS 26 HA CYS 26 0.338 -9.003 -9.003 167 1HB CYS 26 2HB CYS 26 -0.701 -9.598 -9.598 168 2HB CYS 26 1HB CYS 26 -1.570 -8.666 -8.666 169 H ASN 27 H ASN 27 -1.756 -9.757 -9.757 170 HA ASN 27 HA ASN 27 -1.885 -12.730 -12.730 171 1HB ASN 27 2HB ASN 27 -2.081 -10.799 -10.799 172 2HB ASN 27 1HB ASN 27 -3.719 -11.418 -11.418 173 1HD2 ASN 27 2HD2 ASN 27 -0.838 -13.825 -13.825 174 2HD2 ASN 27 1HD2 ASN 27 -0.455 -12.270 -12.270 175 H ALA 28 H ALA 28 -4.048 -13.740 -13.740 176 HA ALA 28 HA ALA 28 -5.573 -12.802 -12.802 177 1HB ALA 28 2HB ALA 28 -5.440 -15.163 -15.163 178 2HB ALA 28 1HB ALA 28 -6.920 -14.535 -14.535 179 3HB ALA 28 3HB ALA 28 -6.806 -14.724 -14.724 180 H GLY 29 H GLY 29 -7.742 -11.921 -11.921 181 1HA GLY 29 2HA GLY 29 -9.623 -10.814 -10.814 182 2HA GLY 29 1HA GLY 29 -8.788 -10.838 -10.838 183 H TRP 30 H TRP 30 -6.359 -9.843 -9.843 184 HA TRP 30 HA TRP 30 -7.111 -6.967 -6.967 185 1HB TRP 30 2HB TRP 30 -4.445 -8.398 -8.398 186 2HB TRP 30 1HB TRP 30 -4.577 -6.643 -6.643 187 HD1 TRP 30 HD1 TRP 30 -6.049 -9.421 -9.421 188 HE1 TRP 30 HE1 TRP 30 -6.111 -8.523 -8.523 189 HE3 TRP 30 HE3 TRP 30 -4.227 -4.712 -4.712 190 HZ2 TRP 30 HZ2 TRP 30 -5.473 -6.124 -6.124 191 HZ3 TRP 30 HZ3 TRP 30 -3.964 -3.142 -3.142 192 HH2 TRP 30 HH2 TRP 30 -4.585 -3.842 -3.842 193 H GLU 31 H GLU 31 -6.049 -5.507 -5.507 194 HA GLU 31 HA GLU 31 -6.010 -6.870 -6.870 195 1HB GLU 31 2HB GLU 31 -7.707 -4.843 -4.843 196 2HB GLU 31 1HB GLU 31 -6.490 -3.990 -3.990 197 1HG GLU 31 2HG GLU 31 -7.913 -4.591 -4.591 198 2HG GLU 31 1HG GLU 31 -6.914 -6.045 -6.045 199 H LYS 32 H LYS 32 -4.947 -4.871 -4.871 200 HA LYS 32 HA LYS 32 -2.226 -4.562 -4.562 201 1HB LYS 32 2HB LYS 32 -2.883 -5.774 -5.774 202 2HB LYS 32 1HB LYS 32 -2.618 -4.127 -4.127 203 1HG LYS 32 2HG LYS 32 -0.402 -4.520 -4.520 204 2HG LYS 32 1HG LYS 32 -0.520 -4.667 -4.667 205 1HD LYS 32 2HD LYS 32 0.005 -6.846 -6.846 206 2HD LYS 32 1HD LYS 32 -1.495 -7.099 -7.099 207 1HE LYS 32 2HE LYS 32 0.027 -6.032 -6.032 208 2HE LYS 32 1HE LYS 32 1.285 -6.817 -6.817 209 1HZ LYS 32 1HZ LYS 32 -0.755 -8.639 -8.639 210 2HZ LYS 32 3HZ LYS 32 -0.703 -7.986 -7.986 211 3HZ LYS 32 2HZ LYS 32 0.691 -8.688 -8.688 212 H CYS 33 H CYS 33 -1.480 -2.519 -2.519 213 HA CYS 33 HA CYS 33 -3.059 -0.260 -0.260 214 1HB CYS 33 2HB CYS 33 -2.709 -0.830 -0.830 215 2HB CYS 33 1HB CYS 33 -1.399 0.312 0.312 216 H ALA 34 H ALA 34 0.084 -1.673 -1.673 217 HA ALA 34 HA ALA 34 1.238 0.457 0.457 218 1HB ALA 34 3HB ALA 34 1.750 0.286 0.286 219 2HB ALA 34 2HB ALA 34 3.149 -0.471 -0.471 220 3HB ALA 34 1HB ALA 34 2.700 1.181 1.181 221 H SER 35 H SER 35 1.957 -0.655 -0.655 222 HA SER 35 HA SER 35 2.326 -3.407 -3.407 223 1HB SER 35 2HB SER 35 3.575 -2.961 -2.961 224 2HB SER 35 1HB SER 35 2.458 -1.607 -1.607 225 HG SER 35 HG SER 35 4.836 -1.210 -1.210 226 H TYR 36 H TYR 36 3.359 -4.345 -4.345 227 HA TYR 36 HA TYR 36 5.274 -5.220 -5.220 228 1HB TYR 36 2HB TYR 36 6.317 -4.572 -4.572 229 2HB TYR 36 1HB TYR 36 7.080 -3.295 -3.295 230 HD1 TYR 36 HD1 TYR 36 6.191 -6.836 -6.836 231 HD2 TYR 36 HD2 TYR 36 9.305 -3.913 -3.913 232 HE1 TYR 36 HE1 TYR 36 7.848 -8.466 -8.466 233 HE2 TYR 36 HE2 TYR 36 10.962 -5.543 -5.543 234 HH TYR 36 HH TYR 36 10.286 -8.854 -8.854 235 H TYR 37 H TYR 37 7.616 -3.390 -3.390 236 HA TYR 37 HA TYR 37 6.790 -0.965 -0.965 237 1HB TYR 37 2HB TYR 37 5.355 -2.356 -2.356 238 2HB TYR 37 1HB TYR 37 6.743 -3.334 -3.334 239 HD1 TYR 37 HD2 TYR 37 6.987 0.303 0.303 240 HD2 TYR 37 HD1 TYR 37 6.555 -2.830 -2.830 241 HE1 TYR 37 HE2 TYR 37 7.503 1.913 1.913 242 HE2 TYR 37 HE1 TYR 37 7.070 -1.221 -1.221 243 HH TYR 37 HH TYR 37 7.939 0.849 0.849 244 H THR 38 H THR 38 8.556 -3.152 -3.152 245 HA THR 38 HA THR 38 11.064 -1.751 -1.751 246 HB THR 38 HB THR 38 10.386 -1.440 -1.440 247 HG1 THR 38 HG1 THR 38 12.405 -1.584 -1.584 248 1HG2 THR 38 1HG2 THR 38 9.632 -4.135 -4.135 249 2HG2 THR 38 3HG2 THR 38 10.995 -4.124 -4.124 250 3HG2 THR 38 2HG2 THR 38 9.573 -3.134 -3.134 251 H ILE 39 H ILE 39 13.041 -3.339 -3.339 252 HA ILE 39 HA ILE 39 12.861 -5.545 -5.545 253 HB ILE 39 HB ILE 39 14.943 -4.720 -4.720 254 1HG1 ILE 39 2HG1 ILE 39 16.125 -4.595 -4.595 255 2HG1 ILE 39 1HG1 ILE 39 14.451 -4.345 -4.345 256 1HG2 ILE 39 2HG2 ILE 39 14.666 -7.215 -7.215 257 2HG2 ILE 39 1HG2 ILE 39 16.256 -6.451 -6.451 258 3HG2 ILE 39 3HG2 ILE 39 15.529 -6.933 -6.933 259 1HD1 ILE 39 2HD1 ILE 39 15.273 -2.801 -2.801 260 2HD1 ILE 39 1HD1 ILE 39 16.092 -2.349 -2.349 261 3HD1 ILE 39 3HD1 ILE 39 14.332 -2.293 -2.293 262 H ILE 40 H ILE 40 11.957 -5.229 -5.229 263 HA ILE 40 HA ILE 40 11.632 -8.183 -8.183 264 HB ILE 40 HB ILE 40 13.699 -7.125 -7.125 265 1HG1 ILE 40 2HG1 ILE 40 13.283 -9.461 -9.461 266 2HG1 ILE 40 1HG1 ILE 40 13.313 -8.913 -8.913 267 1HG2 ILE 40 2HG2 ILE 40 11.741 -5.689 -5.689 268 2HG2 ILE 40 1HG2 ILE 40 11.877 -7.061 -7.061 269 3HG2 ILE 40 3HG2 ILE 40 13.293 -6.071 -6.071 270 1HD1 ILE 40 3HD1 ILE 40 10.772 -9.206 -9.206 271 2HD1 ILE 40 2HD1 ILE 40 11.392 -10.453 -10.453 272 3HD1 ILE 40 1HD1 ILE 40 10.899 -8.889 -8.889 273 H ALA 41 H ALA 41 9.678 -6.127 -6.127 274 HA ALA 41 HA ALA 41 7.647 -6.913 -6.913 275 1HB ALA 41 2HB ALA 41 9.203 -4.840 -4.840 276 2HB ALA 41 1HB ALA 41 7.859 -3.987 -3.987 277 3HB ALA 41 3HB ALA 41 7.548 -5.170 -5.170 278 H ASP 42 H ASP 42 5.546 -5.790 -5.790 279 HA ASP 42 HA ASP 42 5.471 -4.629 -4.629 280 1HB ASP 42 2HB ASP 42 3.878 -6.913 -6.913 281 2HB ASP 42 1HB ASP 42 3.208 -5.918 -5.918 282 H CYS 43 H CYS 43 3.196 -3.618 -3.618 283 HA CYS 43 HA CYS 43 2.230 -2.420 -2.420 284 1HB CYS 43 2HB CYS 43 3.115 -1.069 -1.069 285 2HB CYS 43 1HB CYS 43 1.871 -0.320 -0.320 286 H CYS 44 H CYS 44 0.385 -3.792 -3.792 287 HA CYS 44 HA CYS 44 -1.391 -3.569 -3.569 288 1HB CYS 44 2HB CYS 44 -1.124 -5.499 -5.499 289 2HB CYS 44 1HB CYS 44 -2.702 -5.320 -5.320 290 H ARG 45 H ARG 45 -3.864 -3.678 -3.678 291 HA ARG 45 HA ARG 45 -4.203 -1.742 -1.742 292 1HB ARG 45 2HB ARG 45 -4.183 -0.410 -0.410 293 2HB ARG 45 1HB ARG 45 -5.446 -1.437 -1.437 294 1HG ARG 45 2HG ARG 45 -6.347 -0.594 -0.594 295 2HG ARG 45 1HG ARG 45 -5.733 0.837 0.837 296 1HD ARG 45 2HD ARG 45 -7.762 -1.125 -1.125 297 2HD ARG 45 1HD ARG 45 -8.106 0.507 0.507 298 HE ARG 45 HE ARG 45 -6.180 0.169 0.169 299 1HH1 ARG 45 2HH1 ARG 45 -9.470 0.529 0.529 300 2HH1 ARG 45 1HH1 ARG 45 -9.756 1.809 1.809 301 1HH2 ARG 45 1HH2 ARG 45 -6.420 2.124 2.124 302 2HH2 ARG 45 2HH2 ARG 45 -8.029 2.711 2.711 303 H LYS 46 H LYS 46 -5.485 -2.876 -2.876 304 HA LYS 46 HA LYS 46 -7.032 -5.119 -5.119 305 1HB LYS 46 2HB LYS 46 -6.691 -4.200 -4.200 306 2HB LYS 46 1HB LYS 46 -7.725 -2.826 -2.826 307 1HG LYS 46 2HG LYS 46 -9.619 -4.021 -4.021 308 2HG LYS 46 1HG LYS 46 -8.994 -5.407 -5.407 309 1HD LYS 46 2HD LYS 46 -7.479 -5.258 -5.258 310 2HD LYS 46 1HD LYS 46 -9.164 -5.032 -5.032 311 1HE LYS 46 2HE LYS 46 -9.181 -7.088 -7.088 312 2HE LYS 46 1HE LYS 46 -7.832 -7.452 -7.452 313 1HZ LYS 46 2HZ LYS 46 -9.623 -6.794 -6.794 314 2HZ LYS 46 1HZ LYS 46 -10.690 -7.315 -7.315 315 3HZ LYS 46 3HZ LYS 46 -9.510 -8.375 -8.375 316 H LYS 47 H LYS 47 -8.479 -5.370 -5.370 317 HA LYS 47 HA LYS 47 -9.854 -3.339 -3.339 318 1HB LYS 47 2HB LYS 47 -11.323 -5.087 -5.087 319 2HB LYS 47 1HB LYS 47 -9.684 -5.731 -5.731 320 1HG LYS 47 2HG LYS 47 -10.475 -6.429 -6.429 321 2HG LYS 47 1HG LYS 47 -12.077 -6.338 -6.338 322 1HD LYS 47 2HD LYS 47 -11.150 -7.804 -7.804 323 2HD LYS 47 1HD LYS 47 -9.750 -8.079 -8.079 324 1HE LYS 47 2HE LYS 47 -11.107 -9.078 -9.078 325 2HE LYS 47 1HE LYS 47 -12.594 -8.576 -8.576 326 1HZ LYS 47 1HZ LYS 47 -10.647 -10.327 -10.327 327 2HZ LYS 47 3HZ LYS 47 -11.809 -10.972 -10.972 328 3HZ LYS 47 2HZ LYS 47 -12.298 -10.116 -10.116 329 H LYS 48 H LYS 48 -12.368 -3.153 -3.153 330 HA LYS 48 HA LYS 48 -14.288 -2.477 -2.477 331 1HB LYS 48 2HB LYS 48 -13.211 -4.755 -4.755 332 2HB LYS 48 1HB LYS 48 -14.144 -3.645 -3.645 333 1HG LYS 48 2HG LYS 48 -15.921 -4.843 -4.843 334 2HG LYS 48 1HG LYS 48 -15.750 -3.780 -3.780 335 1HD LYS 48 2HD LYS 48 -15.018 -5.461 -5.461 336 2HD LYS 48 1HD LYS 48 -13.951 -6.099 -6.099 337 1HE LYS 48 2HE LYS 48 -15.546 -7.811 -7.811 338 2HE LYS 48 1HE LYS 48 -16.141 -6.918 -6.918 339 1HZ LYS 48 3HZ LYS 48 -17.447 -5.577 -5.577 340 2HZ LYS 48 2HZ LYS 48 -17.127 -6.865 -6.865 341 3HZ LYS 48 1HZ LYS 48 -17.997 -7.137 -7.137 342 1H NH2 49 1HT LYS 48 -12.435 -2.857 -2.857 343 2H NH2 49 2HT LYS 48 -12.266 -1.197 -1.197 Start of MODEL 18 1 1H ALA 1 3H ALA 1 3.881 -1.793 -1.793 2 2H ALA 1 2H ALA 1 5.318 -2.691 -2.691 3 3H ALA 1 1H ALA 1 4.405 -2.748 -2.748 4 HA ALA 1 HA ALA 1 5.379 -0.950 -0.950 5 1HB ALA 1 3HB ALA 1 7.142 -2.157 -2.157 6 2HB ALA 1 2HB ALA 1 7.222 -0.451 -0.451 7 3HB ALA 1 1HB ALA 1 7.573 -0.951 -0.951 8 H ALA 2 H ALA 2 3.082 -0.154 -0.154 9 HA ALA 2 HA ALA 2 2.002 1.738 1.738 10 1HB ALA 2 2HB ALA 2 4.307 2.649 2.649 11 2HB ALA 2 1HB ALA 2 4.211 3.578 3.578 12 3HB ALA 2 3HB ALA 2 2.847 3.563 3.563 13 H CYS 3 H CYS 3 1.780 2.895 2.895 14 HA CYS 3 HA CYS 3 3.730 3.218 3.218 15 1HB CYS 3 2HB CYS 3 4.109 0.855 0.855 16 2HB CYS 3 1HB CYS 3 2.381 0.508 0.508 17 H LYS 4 H LYS 4 2.779 4.591 4.591 18 HA LYS 4 HA LYS 4 -0.076 5.063 5.063 19 1HB LYS 4 2HB LYS 4 2.279 6.249 6.249 20 2HB LYS 4 1HB LYS 4 0.847 6.283 6.283 21 1HG LYS 4 2HG LYS 4 0.515 8.234 8.234 22 2HG LYS 4 1HG LYS 4 -0.322 7.089 7.089 23 1HD LYS 4 2HD LYS 4 1.078 8.280 8.280 24 2HD LYS 4 1HD LYS 4 1.968 6.790 6.790 25 1HE LYS 4 2HE LYS 4 2.954 8.246 8.246 26 2HE LYS 4 1HE LYS 4 2.539 9.572 9.572 27 1HZ LYS 4 1HZ LYS 4 3.766 8.333 8.333 28 2HZ LYS 4 3HZ LYS 4 4.316 7.266 7.266 29 3HZ LYS 4 2HZ LYS 4 4.741 8.910 8.910 30 H CYS 5 H CYS 5 -1.210 5.183 5.183 31 HA CYS 5 HA CYS 5 -0.939 2.444 2.444 32 1HB CYS 5 2HB CYS 5 -3.154 4.333 4.333 33 2HB CYS 5 1HB CYS 5 -3.155 3.573 3.573 34 H ASP 6 H ASP 6 -1.592 2.453 2.453 35 HA ASP 6 HA ASP 6 0.497 3.454 3.454 36 1HB ASP 6 2HB ASP 6 -2.031 2.268 2.268 37 2HB ASP 6 1HB ASP 6 -1.884 3.676 3.676 38 H ASP 7 H ASP 7 -2.456 5.163 5.163 39 HA ASP 7 HA ASP 7 -1.304 7.732 7.732 40 1HB ASP 7 2HB ASP 7 -0.976 7.543 7.543 41 2HB ASP 7 1HB ASP 7 -2.613 6.930 6.930 42 H GLU 8 H GLU 8 -2.672 8.119 8.119 43 HA GLU 8 HA GLU 8 -5.551 7.618 7.618 44 1HB GLU 8 2HB GLU 8 -4.162 9.229 9.229 45 2HB GLU 8 1HB GLU 8 -5.674 8.329 8.329 46 1HG GLU 8 2HG GLU 8 -3.626 6.525 6.525 47 2HG GLU 8 1HG GLU 8 -3.035 7.400 7.400 48 H GLY 9 H GLY 9 -3.739 9.849 9.849 49 1HA GLY 9 2HA GLY 9 -5.752 11.580 11.580 50 2HA GLY 9 1HA GLY 9 -5.141 12.301 12.301 51 HA PRO 10 HA PRO 10 -2.369 13.437 13.437 52 1HB PRO 10 2HB PRO 10 -3.292 15.986 15.986 53 2HB PRO 10 1HB PRO 10 -3.954 14.573 14.573 54 1HG PRO 10 2HG PRO 10 -5.121 16.165 16.165 55 2HG PRO 10 1HG PRO 10 -5.932 15.218 15.218 56 1HD PRO 10 2HD PRO 10 -5.527 14.430 14.430 57 2HD PRO 10 1HD PRO 10 -6.066 13.383 13.383 58 H ASP 11 H ASP 11 -3.523 15.380 15.380 59 HA ASP 11 HA ASP 11 -1.348 17.163 17.163 60 1HB ASP 11 2HB ASP 11 -3.228 15.894 15.894 61 2HB ASP 11 1HB ASP 11 -1.948 16.978 16.978 62 H ILE 12 H ILE 12 -0.138 16.696 16.696 63 HA ILE 12 HA ILE 12 1.920 14.810 14.810 64 HB ILE 12 HB ILE 12 1.599 15.572 15.572 65 1HG1 ILE 12 2HG1 ILE 12 0.887 17.659 17.659 66 2HG1 ILE 12 1HG1 ILE 12 2.615 17.855 17.855 67 1HG2 ILE 12 2HG2 ILE 12 3.580 14.426 14.426 68 2HG2 ILE 12 1HG2 ILE 12 4.018 16.113 16.113 69 3HG2 ILE 12 3HG2 ILE 12 3.896 15.487 15.487 70 1HD1 ILE 12 2HD1 ILE 12 2.460 16.755 16.755 71 2HD1 ILE 12 1HD1 ILE 12 1.158 17.942 17.942 72 3HD1 ILE 12 3HD1 ILE 12 2.815 18.436 18.436 73 H ARG 13 H ARG 13 0.757 12.884 12.884 74 HA ARG 13 HA ARG 13 -1.064 11.399 11.399 75 1HB ARG 13 2HB ARG 13 0.688 9.407 9.407 76 2HB ARG 13 1HB ARG 13 0.060 10.185 10.185 77 1HG ARG 13 2HG ARG 13 2.064 11.133 11.133 78 2HG ARG 13 1HG ARG 13 2.413 11.519 11.519 79 1HD ARG 13 2HD ARG 13 2.442 8.641 8.641 80 2HD ARG 13 1HD ARG 13 3.790 9.644 9.644 81 HE ARG 13 HE ARG 13 3.364 8.727 8.727 82 1HH1 ARG 13 2HH1 ARG 13 2.999 11.499 11.499 83 2HH1 ARG 13 1HH1 ARG 13 4.609 12.133 12.133 84 1HH2 ARG 13 1HH2 ARG 13 6.036 9.510 9.510 85 2HH2 ARG 13 2HH2 ARG 13 6.328 11.007 11.007 86 H THR 14 H THR 14 -1.123 12.379 12.379 87 HA THR 14 HA THR 14 0.785 11.443 11.443 88 HB THR 14 HB THR 14 -0.944 12.705 12.705 89 HG1 THR 14 HG1 THR 14 -1.467 14.107 14.107 90 1HG2 THR 14 1HG2 THR 14 1.414 13.386 13.386 91 2HG2 THR 14 3HG2 THR 14 0.350 14.618 14.618 92 3HG2 THR 14 2HG2 THR 14 0.511 14.457 14.457 93 H ALA 15 H ALA 15 -2.793 11.443 11.443 94 HA ALA 15 HA ALA 15 -4.319 9.848 9.848 95 1HB ALA 15 2HB ALA 15 -2.145 8.301 8.301 96 2HB ALA 15 1HB ALA 15 -3.284 7.396 7.396 97 3HB ALA 15 3HB ALA 15 -3.870 8.355 8.355 98 HA PRO 16 HA PRO 16 -3.169 8.638 8.638 99 1HB PRO 16 2HB PRO 16 -5.003 6.660 6.660 100 2HB PRO 16 1HB PRO 16 -5.425 8.376 8.376 101 1HG PRO 16 2HG PRO 16 -5.941 6.224 6.224 102 2HG PRO 16 1HG PRO 16 -6.792 7.755 7.755 103 1HD PRO 16 2HD PRO 16 -4.872 7.158 7.158 104 2HD PRO 16 1HD PRO 16 -5.594 8.746 8.746 105 H LEU 17 H LEU 17 -2.029 6.971 6.971 106 HA LEU 17 HA LEU 17 -0.610 5.139 5.139 107 1HB LEU 17 2HB LEU 17 -0.631 5.545 5.545 108 2HB LEU 17 1HB LEU 17 0.265 4.213 4.213 109 HG LEU 17 HG LEU 17 1.585 6.367 6.367 110 1HD1 LEU 17 1HD1 LEU 17 1.320 5.207 5.207 111 2HD1 LEU 17 3HD1 LEU 17 2.657 6.229 6.229 112 3HD1 LEU 17 2HD1 LEU 17 2.405 4.653 4.653 113 1HD2 LEU 17 1HD2 LEU 17 -0.320 7.841 7.841 114 2HD2 LEU 17 3HD2 LEU 17 1.225 8.193 8.193 115 3HD2 LEU 17 2HD2 LEU 17 -0.009 7.280 7.280 116 H THR 18 H THR 18 -3.158 4.459 4.459 117 HA THR 18 HA THR 18 -4.119 2.361 2.361 118 HB THR 18 HB THR 18 -5.941 2.179 2.179 119 HG1 THR 18 HG1 THR 18 -5.748 2.744 2.744 120 1HG2 THR 18 3HG2 THR 18 -4.948 4.759 4.759 121 2HG2 THR 18 2HG2 THR 18 -5.517 4.810 4.810 122 3HG2 THR 18 1HG2 THR 18 -6.612 4.316 4.316 123 H GLY 19 H GLY 19 -1.589 2.478 2.478 124 1HA GLY 19 2HA GLY 19 -1.893 -0.182 -0.182 125 2HA GLY 19 1HA GLY 19 -0.448 0.827 0.827 126 H THR 20 H THR 20 -1.145 -2.094 -2.094 127 HA THR 20 HA THR 20 0.413 -1.913 -1.913 128 HB THR 20 HB THR 20 -1.242 -4.324 -4.324 129 HG1 THR 20 HG1 THR 20 -2.253 -1.855 -1.855 130 1HG2 THR 20 3HG2 THR 20 0.288 -3.442 -3.442 131 2HG2 THR 20 2HG2 THR 20 -1.362 -3.087 -3.087 132 3HG2 THR 20 1HG2 THR 20 -0.913 -4.732 -4.732 133 H VAL 21 H VAL 21 2.335 -2.999 -2.999 134 HA VAL 21 HA VAL 21 3.334 -4.193 -4.193 135 HB VAL 21 HB VAL 21 4.447 -4.233 -4.233 136 1HG1 VAL 21 2HG1 VAL 21 5.187 -5.908 -5.908 137 2HG1 VAL 21 1HG1 VAL 21 6.210 -4.516 -4.516 138 3HG1 VAL 21 3HG1 VAL 21 6.309 -5.298 -5.298 139 1HG2 VAL 21 1HG2 VAL 21 4.822 -2.415 -2.415 140 2HG2 VAL 21 3HG2 VAL 21 4.342 -1.971 -1.971 141 3HG2 VAL 21 2HG2 VAL 21 5.997 -2.489 -2.489 142 H ASP 22 H ASP 22 2.829 -6.214 -6.214 143 HA ASP 22 HA ASP 22 1.940 -8.212 -8.212 144 1HB ASP 22 2HB ASP 22 1.727 -8.227 -8.227 145 2HB ASP 22 1HB ASP 22 1.081 -9.469 -9.469 146 H LEU 23 H LEU 23 4.071 -8.763 -8.763 147 HA LEU 23 HA LEU 23 6.343 -9.391 -9.391 148 1HB LEU 23 2HB LEU 23 5.241 -10.214 -10.214 149 2HB LEU 23 1HB LEU 23 6.342 -11.396 -11.396 150 HG LEU 23 HG LEU 23 7.481 -9.668 -9.668 151 1HD1 LEU 23 1HD1 LEU 23 8.139 -9.887 -9.887 152 2HD1 LEU 23 3HD1 LEU 23 9.208 -9.091 -9.091 153 3HD1 LEU 23 2HD1 LEU 23 8.836 -10.805 -10.805 154 1HD2 LEU 23 3HD2 LEU 23 5.856 -7.850 -7.850 155 2HD2 LEU 23 2HD2 LEU 23 7.529 -7.404 -7.404 156 3HD2 LEU 23 1HD2 LEU 23 7.019 -7.747 -7.747 157 H GLY 24 H GLY 24 6.341 -10.580 -10.580 158 1HA GLY 24 2HA GLY 24 6.455 -12.872 -12.872 159 2HA GLY 24 1HA GLY 24 5.069 -13.281 -13.281 160 H SER 25 H SER 25 5.364 -10.330 -10.330 161 HA SER 25 HA SER 25 4.155 -9.609 -9.609 162 1HB SER 25 2HB SER 25 4.540 -12.348 -12.348 163 2HB SER 25 1HB SER 25 2.809 -12.107 -12.107 164 HG SER 25 HG SER 25 4.556 -11.644 -11.644 165 H CYS 26 H CYS 26 1.799 -9.401 -9.401 166 HA CYS 26 HA CYS 26 0.122 -8.704 -8.704 167 1HB CYS 26 2HB CYS 26 -0.350 -9.469 -9.469 168 2HB CYS 26 1HB CYS 26 -1.754 -9.381 -9.381 169 H ASN 27 H ASN 27 -1.890 -9.800 -9.800 170 HA ASN 27 HA ASN 27 -1.459 -12.754 -12.754 171 1HB ASN 27 2HB ASN 27 -1.817 -10.742 -10.742 172 2HB ASN 27 1HB ASN 27 -3.193 -11.844 -11.844 173 1HD2 ASN 27 2HD2 ASN 27 0.407 -13.793 -13.793 174 2HD2 ASN 27 1HD2 ASN 27 0.141 -12.691 -12.691 175 H ALA 28 H ALA 28 -3.919 -13.467 -13.467 176 HA ALA 28 HA ALA 28 -5.642 -13.139 -13.139 177 1HB ALA 28 2HB ALA 28 -5.274 -15.366 -15.366 178 2HB ALA 28 1HB ALA 28 -6.191 -14.739 -14.739 179 3HB ALA 28 3HB ALA 28 -6.968 -14.921 -14.921 180 H GLY 29 H GLY 29 -7.261 -11.659 -11.659 181 1HA GLY 29 2HA GLY 29 -9.225 -10.589 -10.589 182 2HA GLY 29 1HA GLY 29 -8.510 -10.788 -10.788 183 H TRP 30 H TRP 30 -5.890 -9.863 -9.863 184 HA TRP 30 HA TRP 30 -6.408 -6.977 -6.977 185 1HB TRP 30 2HB TRP 30 -3.812 -8.526 -8.526 186 2HB TRP 30 1HB TRP 30 -3.926 -6.798 -6.798 187 HD1 TRP 30 HD1 TRP 30 -5.063 -10.159 -10.159 188 HE1 TRP 30 HE1 TRP 30 -5.191 -9.877 -9.877 189 HE3 TRP 30 HE3 TRP 30 -3.976 -5.186 -5.186 190 HZ2 TRP 30 HZ2 TRP 30 -4.873 -7.814 -7.814 191 HZ3 TRP 30 HZ3 TRP 30 -3.894 -4.088 -4.088 192 HH2 TRP 30 HH2 TRP 30 -4.342 -5.394 -5.394 193 H GLU 31 H GLU 31 -5.463 -5.403 -5.403 194 HA GLU 31 HA GLU 31 -5.208 -6.517 -6.517 195 1HB GLU 31 2HB GLU 31 -6.244 -4.266 -4.266 196 2HB GLU 31 1HB GLU 31 -7.332 -5.453 -5.453 197 1HG GLU 31 2HG GLU 31 -7.598 -4.240 -4.240 198 2HG GLU 31 1HG GLU 31 -5.960 -3.589 -3.589 199 H LYS 32 H LYS 32 -3.153 -6.156 -6.156 200 HA LYS 32 HA LYS 32 -1.186 -4.610 -4.610 201 1HB LYS 32 2HB LYS 32 -1.362 -6.066 -6.066 202 2HB LYS 32 1HB LYS 32 -1.112 -4.428 -4.428 203 1HG LYS 32 2HG LYS 32 1.003 -4.288 -4.288 204 2HG LYS 32 1HG LYS 32 0.595 -5.238 -5.238 205 1HD LYS 32 2HD LYS 32 2.165 -6.440 -6.440 206 2HD LYS 32 1HD LYS 32 0.638 -7.298 -7.298 207 1HE LYS 32 2HE LYS 32 0.668 -5.350 -5.350 208 2HE LYS 32 1HE LYS 32 1.752 -6.726 -6.726 209 1HZ LYS 32 1HZ LYS 32 -0.293 -8.075 -8.075 210 2HZ LYS 32 3HZ LYS 32 -1.175 -6.701 -6.701 211 3HZ LYS 32 2HZ LYS 32 -0.222 -7.518 -7.518 212 H CYS 33 H CYS 33 -0.383 -2.449 -2.449 213 HA CYS 33 HA CYS 33 -2.369 -0.609 -0.609 214 1HB CYS 33 2HB CYS 33 -1.615 -0.737 -0.737 215 2HB CYS 33 1HB CYS 33 -1.053 0.791 0.791 216 H ALA 34 H ALA 34 0.901 -1.589 -1.589 217 HA ALA 34 HA ALA 34 1.707 0.667 0.667 218 1HB ALA 34 1HB ALA 34 2.841 -0.048 -0.048 219 2HB ALA 34 3HB ALA 34 3.967 0.456 0.456 220 3HB ALA 34 2HB ALA 34 2.666 1.536 1.536 221 H SER 35 H SER 35 3.111 0.021 0.021 222 HA SER 35 HA SER 35 3.313 -2.605 -2.605 223 1HB SER 35 2HB SER 35 4.360 -0.212 -0.212 224 2HB SER 35 1HB SER 35 5.813 -1.104 -1.104 225 HG SER 35 HG SER 35 3.801 -1.754 -1.754 226 H TYR 36 H TYR 36 6.158 -1.015 -1.015 227 HA TYR 36 HA TYR 36 6.653 -3.561 -3.561 228 1HB TYR 36 2HB TYR 36 8.167 -3.092 -3.092 229 2HB TYR 36 1HB TYR 36 8.883 -1.824 -1.824 230 HD1 TYR 36 HD1 TYR 36 7.566 -5.196 -5.196 231 HD2 TYR 36 HD2 TYR 36 10.993 -2.623 -2.623 232 HE1 TYR 36 HE1 TYR 36 8.939 -6.893 -6.893 233 HE2 TYR 36 HE2 TYR 36 12.366 -4.321 -4.321 234 HH TYR 36 HH TYR 36 11.200 -7.530 -7.530 235 H TYR 37 H TYR 37 5.601 -2.438 -2.438 236 HA TYR 37 HA TYR 37 6.150 0.013 0.013 237 1HB TYR 37 2HB TYR 37 4.583 -1.496 -1.496 238 2HB TYR 37 1HB TYR 37 5.862 -2.656 -2.656 239 HD1 TYR 37 HD1 TYR 37 5.664 1.070 1.070 240 HD2 TYR 37 HD2 TYR 37 6.197 -2.736 -2.736 241 HE1 TYR 37 HE1 TYR 37 6.113 2.217 2.217 242 HE2 TYR 37 HE2 TYR 37 6.647 -1.589 -1.589 243 HH TYR 37 HH TYR 37 7.573 1.323 1.323 244 H THR 38 H THR 38 7.699 -2.513 -2.513 245 HA THR 38 HA THR 38 10.208 -0.918 -0.918 246 HB THR 38 HB THR 38 9.203 -1.380 -1.380 247 HG1 THR 38 HG1 THR 38 11.091 -2.231 -2.231 248 1HG2 THR 38 2HG2 THR 38 8.759 -3.932 -3.932 249 2HG2 THR 38 1HG2 THR 38 9.890 -4.164 -4.164 250 3HG2 THR 38 3HG2 THR 38 8.335 -3.382 -3.382 251 H ILE 39 H ILE 39 11.227 -3.825 -3.825 252 HA ILE 39 HA ILE 39 11.797 -4.805 -4.805 253 HB ILE 39 HB ILE 39 13.533 -4.761 -4.761 254 1HG1 ILE 39 2HG1 ILE 39 13.427 -2.778 -2.778 255 2HG1 ILE 39 1HG1 ILE 39 15.032 -3.473 -3.473 256 1HG2 ILE 39 2HG2 ILE 39 13.597 -6.525 -6.525 257 2HG2 ILE 39 1HG2 ILE 39 15.136 -5.916 -5.916 258 3HG2 ILE 39 3HG2 ILE 39 14.087 -6.873 -6.873 259 1HD1 ILE 39 1HD1 ILE 39 13.705 -4.877 -4.877 260 2HD1 ILE 39 3HD1 ILE 39 13.635 -3.144 -3.144 261 3HD1 ILE 39 2HD1 ILE 39 15.192 -3.931 -3.931 262 H ILE 40 H ILE 40 10.067 -5.420 -5.420 263 HA ILE 40 HA ILE 40 10.010 -8.330 -8.330 264 HB ILE 40 HB ILE 40 10.420 -7.042 -7.042 265 1HG1 ILE 40 2HG1 ILE 40 12.011 -9.349 -9.349 266 2HG1 ILE 40 1HG1 ILE 40 12.091 -8.394 -8.394 267 1HG2 ILE 40 1HG2 ILE 40 9.313 -9.731 -9.731 268 2HG2 ILE 40 3HG2 ILE 40 10.263 -9.549 -9.549 269 3HG2 ILE 40 2HG2 ILE 40 8.777 -8.622 -8.622 270 1HD1 ILE 40 3HD1 ILE 40 12.438 -6.379 -6.379 271 2HD1 ILE 40 2HD1 ILE 40 12.927 -7.639 -7.639 272 3HD1 ILE 40 1HD1 ILE 40 13.800 -7.431 -7.431 273 H ALA 41 H ALA 41 8.332 -5.614 -5.614 274 HA ALA 41 HA ALA 41 5.785 -6.993 -6.993 275 1HB ALA 41 2HB ALA 41 6.915 -4.736 -4.736 276 2HB ALA 41 1HB ALA 41 5.241 -4.518 -4.518 277 3HB ALA 41 3HB ALA 41 5.690 -5.916 -5.916 278 H ASP 42 H ASP 42 3.900 -5.553 -5.553 279 HA ASP 42 HA ASP 42 4.752 -3.869 -3.869 280 1HB ASP 42 2HB ASP 42 2.553 -5.954 -5.954 281 2HB ASP 42 1HB ASP 42 2.764 -4.797 -4.797 282 H CYS 43 H CYS 43 3.125 -3.960 -3.960 283 HA CYS 43 HA CYS 43 1.808 -2.292 -2.292 284 1HB CYS 43 2HB CYS 43 2.947 -0.871 -0.871 285 2HB CYS 43 1HB CYS 43 1.316 -0.920 -0.920 286 H CYS 44 H CYS 44 0.352 -4.250 -4.250 287 HA CYS 44 HA CYS 44 -1.871 -4.093 -4.093 288 1HB CYS 44 2HB CYS 44 -0.547 -6.243 -6.243 289 2HB CYS 44 1HB CYS 44 -2.135 -6.185 -6.185 290 H ARG 45 H ARG 45 -3.673 -2.995 -2.995 291 HA ARG 45 HA ARG 45 -4.081 -2.297 -2.297 292 1HB ARG 45 2HB ARG 45 -4.331 -0.453 -0.453 293 2HB ARG 45 1HB ARG 45 -5.411 -1.384 -1.384 294 1HG ARG 45 2HG ARG 45 -6.399 -1.347 -1.347 295 2HG ARG 45 1HG ARG 45 -6.159 0.295 0.295 296 1HD ARG 45 2HD ARG 45 -7.722 -1.882 -1.882 297 2HD ARG 45 1HD ARG 45 -8.424 -0.518 -0.518 298 HE ARG 45 HE ARG 45 -6.862 -0.294 -0.294 299 1HH1 ARG 45 1HH2 ARG 45 -6.463 2.237 2.237 300 2HH1 ARG 45 2HH2 ARG 45 -7.967 3.098 3.098 301 1HH2 ARG 45 2HH1 ARG 45 -9.899 0.256 0.256 302 2HH2 ARG 45 1HH1 ARG 45 -9.911 1.976 1.976 303 H LYS 46 H LYS 46 -5.588 -3.319 -3.319 304 HA LYS 46 HA LYS 46 -6.913 -5.678 -5.678 305 1HB LYS 46 2HB LYS 46 -6.499 -5.114 -5.114 306 2HB LYS 46 1HB LYS 46 -7.695 -3.821 -3.821 307 1HG LYS 46 2HG LYS 46 -9.279 -5.332 -5.332 308 2HG LYS 46 1HG LYS 46 -8.968 -6.115 -6.115 309 1HD LYS 46 2HD LYS 46 -7.713 -7.785 -7.785 310 2HD LYS 46 1HD LYS 46 -7.046 -6.725 -6.725 311 1HE LYS 46 2HE LYS 46 -8.819 -7.062 -7.062 312 2HE LYS 46 1HE LYS 46 -9.967 -7.332 -7.332 313 1HZ LYS 46 3HZ LYS 46 -7.891 -9.305 -9.305 314 2HZ LYS 46 2HZ LYS 46 -8.811 -9.262 -9.262 315 3HZ LYS 46 1HZ LYS 46 -9.573 -9.509 -9.509 316 H LYS 47 H LYS 47 -8.679 -5.919 -5.919 317 HA LYS 47 HA LYS 47 -10.057 -3.825 -3.825 318 1HB LYS 47 2HB LYS 47 -10.811 -6.680 -6.680 319 2HB LYS 47 1HB LYS 47 -11.946 -5.605 -5.605 320 1HG LYS 47 2HG LYS 47 -10.287 -5.151 -5.151 321 2HG LYS 47 1HG LYS 47 -9.118 -6.184 -6.184 322 1HD LYS 47 2HD LYS 47 -10.040 -7.607 -7.607 323 2HD LYS 47 1HD LYS 47 -10.940 -8.024 -8.024 324 1HE LYS 47 2HE LYS 47 -12.829 -7.566 -7.566 325 2HE LYS 47 1HE LYS 47 -12.346 -5.870 -5.870 326 1HZ LYS 47 1HZ LYS 47 -11.061 -6.293 -6.293 327 2HZ LYS 47 3HZ LYS 47 -11.668 -7.876 -7.876 328 3HZ LYS 47 2HZ LYS 47 -12.726 -6.557 -6.557 329 H LYS 48 H LYS 48 -10.711 -2.186 -2.186 330 HA LYS 48 HA LYS 48 -12.777 -2.981 -2.981 331 1HB LYS 48 2HB LYS 48 -12.194 -0.907 -0.907 332 2HB LYS 48 1HB LYS 48 -10.766 -1.920 -1.920 333 1HG LYS 48 2HG LYS 48 -10.100 -0.589 -0.589 334 2HG LYS 48 1HG LYS 48 -11.539 0.414 0.414 335 1HD LYS 48 2HD LYS 48 -10.775 1.178 1.178 336 2HD LYS 48 1HD LYS 48 -9.380 0.100 0.100 337 1HE LYS 48 2HE LYS 48 -8.251 1.453 1.453 338 2HE LYS 48 1HE LYS 48 -9.721 1.946 1.946 339 1HZ LYS 48 2HZ LYS 48 -9.121 2.839 2.839 340 2HZ LYS 48 1HZ LYS 48 -8.553 3.687 3.687 341 3HZ LYS 48 3HZ LYS 48 -10.221 3.506 3.506 342 1H NH2 49 1HT LYS 48 -13.056 -2.271 -2.271 343 2H NH2 49 2HT LYS 48 -14.195 -1.012 -1.012 Start of MODEL 19 1 1H ALA 1 2H ALA 1 3.926 -3.120 -3.120 2 2H ALA 1 1H ALA 1 4.752 -3.205 -3.205 3 3H ALA 1 3H ALA 1 3.259 -2.406 -2.406 4 HA ALA 1 HA ALA 1 5.043 -0.799 -0.799 5 1HB ALA 1 1HB ALA 1 6.425 -2.683 -2.683 6 2HB ALA 1 3HB ALA 1 6.060 -1.459 -1.459 7 3HB ALA 1 2HB ALA 1 6.945 -1.015 -1.015 8 H ALA 2 H ALA 2 2.931 0.231 0.231 9 HA ALA 2 HA ALA 2 1.429 0.471 0.471 10 1HB ALA 2 1HB ALA 2 2.034 2.351 2.351 11 2HB ALA 2 3HB ALA 2 1.189 2.987 2.987 12 3HB ALA 2 2HB ALA 2 0.491 1.653 1.653 13 H CYS 3 H CYS 3 1.649 1.546 1.546 14 HA CYS 3 HA CYS 3 3.999 3.337 3.337 15 1HB CYS 3 2HB CYS 3 4.717 2.191 2.191 16 2HB CYS 3 1HB CYS 3 4.579 0.981 0.981 17 H LYS 4 H LYS 4 0.810 3.169 3.169 18 HA LYS 4 HA LYS 4 -0.762 4.597 4.597 19 1HB LYS 4 2HB LYS 4 1.738 5.793 5.793 20 2HB LYS 4 1HB LYS 4 0.821 5.739 5.739 21 1HG LYS 4 2HG LYS 4 -1.114 6.776 6.776 22 2HG LYS 4 1HG LYS 4 -0.147 6.885 6.885 23 1HD LYS 4 2HD LYS 4 0.996 8.032 8.032 24 2HD LYS 4 1HD LYS 4 -0.293 8.928 8.928 25 1HE LYS 4 2HE LYS 4 1.130 9.642 9.642 26 2HE LYS 4 1HE LYS 4 1.614 7.986 7.986 27 1HZ LYS 4 2HZ LYS 4 3.048 8.141 8.141 28 2HZ LYS 4 1HZ LYS 4 2.751 9.814 9.814 29 3HZ LYS 4 3HZ LYS 4 3.543 9.083 9.083 30 H CYS 5 H CYS 5 -1.451 5.068 5.068 31 HA CYS 5 HA CYS 5 -1.188 2.418 2.418 32 1HB CYS 5 2HB CYS 5 -3.488 4.069 4.069 33 2HB CYS 5 1HB CYS 5 -3.412 3.752 3.752 34 H ASP 6 H ASP 6 -1.820 2.804 2.804 35 HA ASP 6 HA ASP 6 0.255 4.580 4.580 36 1HB ASP 6 2HB ASP 6 -0.611 3.774 3.774 37 2HB ASP 6 1HB ASP 6 -0.095 2.486 2.486 38 H ASP 7 H ASP 7 -3.025 4.946 4.946 39 HA ASP 7 HA ASP 7 -3.059 7.584 7.584 40 1HB ASP 7 2HB ASP 7 -4.591 5.327 5.327 41 2HB ASP 7 1HB ASP 7 -5.700 6.499 6.499 42 H GLU 8 H GLU 8 -2.555 7.701 7.701 43 HA GLU 8 HA GLU 8 -5.125 7.785 7.785 44 1HB GLU 8 2HB GLU 8 -2.261 7.444 7.444 45 2HB GLU 8 1HB GLU 8 -3.278 8.328 8.328 46 1HG GLU 8 2HG GLU 8 -4.304 5.757 5.757 47 2HG GLU 8 1HG GLU 8 -3.102 5.692 5.692 48 H GLY 9 H GLY 9 -2.242 9.739 9.739 49 1HA GLY 9 2HA GLY 9 -3.425 12.168 12.168 50 2HA GLY 9 1HA GLY 9 -3.482 12.110 12.110 51 HA PRO 10 HA PRO 10 0.890 13.146 13.146 52 1HB PRO 10 2HB PRO 10 0.650 15.749 15.749 53 2HB PRO 10 1HB PRO 10 0.447 14.367 14.367 54 1HG PRO 10 2HG PRO 10 -1.604 16.183 16.183 55 2HG PRO 10 1HG PRO 10 -1.638 15.241 15.241 56 1HD PRO 10 2HD PRO 10 -2.945 14.584 14.584 57 2HD PRO 10 1HD PRO 10 -2.753 13.523 13.523 58 H ASP 11 H ASP 11 -1.239 15.716 15.716 59 HA ASP 11 HA ASP 11 0.537 17.107 17.107 60 1HB ASP 11 2HB ASP 11 -2.345 16.449 16.449 61 2HB ASP 11 1HB ASP 11 -1.580 16.969 16.969 62 H ILE 12 H ILE 12 1.197 16.893 16.893 63 HA ILE 12 HA ILE 12 1.940 14.166 14.166 64 HB ILE 12 HB ILE 12 3.282 16.302 16.302 65 1HG1 ILE 12 2HG1 ILE 12 3.752 14.028 14.028 66 2HG1 ILE 12 1HG1 ILE 12 4.256 15.358 15.358 67 1HG2 ILE 12 2HG2 ILE 12 1.237 17.448 17.448 68 2HG2 ILE 12 1HG2 ILE 12 1.505 16.436 16.436 69 3HG2 ILE 12 3HG2 ILE 12 2.741 17.588 17.588 70 1HD1 ILE 12 2HD1 ILE 12 1.660 14.959 14.959 71 2HD1 ILE 12 1HD1 ILE 12 2.180 13.317 13.317 72 3HD1 ILE 12 3HD1 ILE 12 3.079 14.278 14.278 73 H ARG 13 H ARG 13 -0.534 16.451 16.451 74 HA ARG 13 HA ARG 13 -1.377 14.710 14.710 75 1HB ARG 13 2HB ARG 13 -2.622 17.235 17.235 76 2HB ARG 13 1HB ARG 13 -3.133 16.421 16.421 77 1HG ARG 13 2HG ARG 13 -1.591 17.608 17.608 78 2HG ARG 13 1HG ARG 13 -0.336 16.762 16.762 79 1HD ARG 13 2HD ARG 13 0.196 18.857 18.857 80 2HD ARG 13 1HD ARG 13 -1.141 18.594 18.594 81 HE ARG 13 HE ARG 13 -2.547 19.700 19.700 82 1HH1 ARG 13 1HH2 ARG 13 -0.670 20.608 20.608 83 2HH1 ARG 13 2HH2 ARG 13 -0.094 22.126 22.126 84 1HH2 ARG 13 2HH1 ARG 13 -1.204 21.564 21.564 85 2HH2 ARG 13 1HH1 ARG 13 -0.397 22.667 22.667 86 H THR 14 H THR 14 -2.042 15.105 15.105 87 HA THR 14 HA THR 14 -4.696 13.818 13.818 88 HB THR 14 HB THR 14 -3.216 14.429 14.429 89 HG1 THR 14 HG1 THR 14 -3.301 16.264 16.264 90 1HG2 THR 14 2HG2 THR 14 -5.408 13.100 13.100 91 2HG2 THR 14 1HG2 THR 14 -6.164 14.612 14.612 92 3HG2 THR 14 3HG2 THR 14 -5.388 14.496 14.496 93 H ALA 15 H ALA 15 -3.093 12.024 12.024 94 HA ALA 15 HA ALA 15 -3.099 9.834 9.834 95 1HB ALA 15 3HB ALA 15 -0.876 11.267 11.267 96 2HB ALA 15 2HB ALA 15 -0.380 10.347 10.347 97 3HB ALA 15 1HB ALA 15 -0.832 9.505 9.505 98 HA PRO 16 HA PRO 16 -3.602 8.453 8.453 99 1HB PRO 16 2HB PRO 16 -5.644 6.737 6.737 100 2HB PRO 16 1HB PRO 16 -5.882 8.465 8.465 101 1HG PRO 16 2HG PRO 16 -5.979 6.966 6.966 102 2HG PRO 16 1HG PRO 16 -6.770 8.484 8.484 103 1HD PRO 16 2HD PRO 16 -4.426 8.197 8.197 104 2HD PRO 16 1HD PRO 16 -5.086 9.716 9.716 105 H LEU 17 H LEU 17 -1.972 7.275 7.275 106 HA LEU 17 HA LEU 17 -0.918 5.253 5.253 107 1HB LEU 17 2HB LEU 17 -0.866 5.583 5.583 108 2HB LEU 17 1HB LEU 17 -0.371 4.015 4.015 109 HG LEU 17 HG LEU 17 1.197 5.220 5.220 110 1HD1 LEU 17 3HD1 LEU 17 -0.273 7.459 7.459 111 2HD1 LEU 17 2HD1 LEU 17 1.360 7.646 7.646 112 3HD1 LEU 17 1HD1 LEU 17 1.106 7.461 7.461 113 1HD2 LEU 17 1HD2 LEU 17 1.624 4.393 4.393 114 2HD2 LEU 17 3HD2 LEU 17 2.878 5.212 5.212 115 3HD2 LEU 17 2HD2 LEU 17 1.920 6.115 6.115 116 H THR 18 H THR 18 -3.277 4.677 4.677 117 HA THR 18 HA THR 18 -4.568 2.594 2.594 118 HB THR 18 HB THR 18 -5.894 4.238 4.238 119 HG1 THR 18 HG1 THR 18 -6.224 1.593 1.593 120 1HG2 THR 18 2HG2 THR 18 -4.590 2.723 2.723 121 2HG2 THR 18 1HG2 THR 18 -6.011 3.749 3.749 122 3HG2 THR 18 3HG2 THR 18 -4.483 4.452 4.452 123 H GLY 19 H GLY 19 -1.811 2.442 2.442 124 1HA GLY 19 2HA GLY 19 -2.377 -0.013 -0.013 125 2HA GLY 19 1HA GLY 19 -0.879 0.917 0.917 126 H THR 20 H THR 20 -0.543 -1.734 -1.734 127 HA THR 20 HA THR 20 0.505 -1.874 -1.874 128 HB THR 20 HB THR 20 -0.998 -4.279 -4.279 129 HG1 THR 20 HG1 THR 20 -2.754 -3.151 -3.151 130 1HG2 THR 20 2HG2 THR 20 -0.539 -2.978 -2.978 131 2HG2 THR 20 1HG2 THR 20 -1.371 -4.510 -4.510 132 3HG2 THR 20 3HG2 THR 20 0.343 -4.363 -4.363 133 H VAL 21 H VAL 21 2.605 -2.394 -2.394 134 HA VAL 21 HA VAL 21 3.435 -3.797 -3.797 135 HB VAL 21 HB VAL 21 4.926 -2.808 -2.808 136 1HG1 VAL 21 2HG1 VAL 21 5.721 -4.744 -4.744 137 2HG1 VAL 21 1HG1 VAL 21 6.792 -3.344 -3.344 138 3HG1 VAL 21 3HG1 VAL 21 6.530 -4.308 -4.308 139 1HG2 VAL 21 3HG2 VAL 21 4.002 -1.217 -1.217 140 2HG2 VAL 21 2HG2 VAL 21 5.730 -1.100 -1.100 141 3HG2 VAL 21 1HG2 VAL 21 5.164 -1.955 -1.955 142 H ASP 22 H ASP 22 3.017 -5.962 -5.962 143 HA ASP 22 HA ASP 22 3.586 -7.575 -7.575 144 1HB ASP 22 2HB ASP 22 1.187 -7.460 -7.460 145 2HB ASP 22 1HB ASP 22 1.890 -8.615 -8.615 146 H LEU 23 H LEU 23 5.352 -8.862 -8.862 147 HA LEU 23 HA LEU 23 6.844 -9.093 -9.093 148 1HB LEU 23 2HB LEU 23 7.016 -10.177 -10.177 149 2HB LEU 23 1HB LEU 23 7.756 -11.183 -11.183 150 HG LEU 23 HG LEU 23 8.750 -8.850 -8.850 151 1HD1 LEU 23 1HD1 LEU 23 7.427 -7.681 -7.681 152 2HD1 LEU 23 3HD1 LEU 23 8.538 -8.435 -8.435 153 3HD1 LEU 23 2HD1 LEU 23 9.149 -7.305 -7.305 154 1HD2 LEU 23 1HD2 LEU 23 9.775 -11.053 -11.053 155 2HD2 LEU 23 3HD2 LEU 23 10.747 -9.620 -9.620 156 3HD2 LEU 23 2HD2 LEU 23 10.084 -9.883 -9.883 157 H GLY 24 H GLY 24 6.555 -10.488 -10.488 158 1HA GLY 24 2HA GLY 24 6.041 -12.585 -12.585 159 2HA GLY 24 1HA GLY 24 5.273 -13.106 -13.106 160 H SER 25 H SER 25 4.684 -10.136 -10.136 161 HA SER 25 HA SER 25 2.671 -9.274 -9.274 162 1HB SER 25 2HB SER 25 2.677 -10.808 -10.808 163 2HB SER 25 1HB SER 25 2.606 -12.197 -12.197 164 HG SER 25 HG SER 25 0.567 -12.108 -12.108 165 H CYS 26 H CYS 26 0.205 -9.409 -9.409 166 HA CYS 26 HA CYS 26 -0.309 -9.986 -9.986 167 1HB CYS 26 2HB CYS 26 -2.500 -8.820 -8.820 168 2HB CYS 26 1HB CYS 26 -1.068 -7.829 -7.829 169 H ASN 27 H ASN 27 -2.418 -11.077 -11.077 170 HA ASN 27 HA ASN 27 -2.684 -13.525 -13.525 171 1HB ASN 27 2HB ASN 27 -2.703 -13.355 -13.355 172 2HB ASN 27 1HB ASN 27 -4.366 -12.800 -12.800 173 1HD2 ASN 27 2HD2 ASN 27 -3.617 -16.580 -16.580 174 2HD2 ASN 27 1HD2 ASN 27 -2.498 -15.341 -15.341 175 H ALA 28 H ALA 28 -5.070 -14.306 -14.306 176 HA ALA 28 HA ALA 28 -6.346 -12.652 -12.652 177 1HB ALA 28 1HB ALA 28 -7.167 -15.029 -15.029 178 2HB ALA 28 3HB ALA 28 -8.442 -14.113 -14.113 179 3HB ALA 28 2HB ALA 28 -7.132 -14.816 -14.816 180 H GLY 29 H GLY 29 -8.418 -11.487 -11.487 181 1HA GLY 29 2HA GLY 29 -10.060 -10.237 -10.237 182 2HA GLY 29 1HA GLY 29 -9.261 -10.685 -10.685 183 H TRP 30 H TRP 30 -6.734 -9.796 -9.796 184 HA TRP 30 HA TRP 30 -6.899 -6.971 -6.971 185 1HB TRP 30 2HB TRP 30 -4.601 -8.868 -8.868 186 2HB TRP 30 1HB TRP 30 -4.335 -7.126 -7.126 187 HD1 TRP 30 HD1 TRP 30 -6.107 -9.850 -9.850 188 HE1 TRP 30 HE1 TRP 30 -5.776 -9.270 -9.270 189 HE3 TRP 30 HE3 TRP 30 -3.539 -5.459 -5.459 190 HZ2 TRP 30 HZ2 TRP 30 -4.580 -7.214 -7.214 191 HZ3 TRP 30 HZ3 TRP 30 -2.817 -4.211 -4.211 192 HH2 TRP 30 HH2 TRP 30 -3.333 -5.082 -5.082 193 H GLU 31 H GLU 31 -6.212 -5.279 -5.279 194 HA GLU 31 HA GLU 31 -6.255 -6.077 -6.077 195 1HB GLU 31 2HB GLU 31 -7.115 -3.467 -3.467 196 2HB GLU 31 1HB GLU 31 -7.153 -3.811 -3.811 197 1HG GLU 31 2HG GLU 31 -8.497 -5.807 -5.807 198 2HG GLU 31 1HG GLU 31 -9.272 -4.225 -4.225 199 H LYS 32 H LYS 32 -4.068 -6.191 -6.191 200 HA LYS 32 HA LYS 32 -1.934 -4.783 -4.783 201 1HB LYS 32 2HB LYS 32 -2.076 -6.522 -6.522 202 2HB LYS 32 1HB LYS 32 -2.051 -5.065 -5.065 203 1HG LYS 32 2HG LYS 32 0.113 -4.566 -4.566 204 2HG LYS 32 1HG LYS 32 -0.060 -5.161 -5.161 205 1HD LYS 32 2HD LYS 32 1.329 -6.792 -6.792 206 2HD LYS 32 1HD LYS 32 -0.255 -7.509 -7.509 207 1HE LYS 32 2HE LYS 32 0.738 -5.661 -5.661 208 2HE LYS 32 1HE LYS 32 1.606 -7.188 -7.188 209 1HZ LYS 32 2HZ LYS 32 -0.523 -8.350 -8.350 210 2HZ LYS 32 1HZ LYS 32 -1.325 -6.867 -6.867 211 3HZ LYS 32 3HZ LYS 32 -0.228 -7.413 -7.413 212 H CYS 33 H CYS 33 -1.289 -2.672 -2.672 213 HA CYS 33 HA CYS 33 -2.872 -0.758 -0.758 214 1HB CYS 33 2HB CYS 33 -2.074 -0.758 -0.758 215 2HB CYS 33 1HB CYS 33 -1.255 0.580 0.580 216 H ALA 34 H ALA 34 0.260 -2.110 -2.110 217 HA ALA 34 HA ALA 34 1.313 -0.251 -0.251 218 1HB ALA 34 2HB ALA 34 2.757 -0.997 -0.997 219 2HB ALA 34 1HB ALA 34 3.458 -0.078 -0.078 220 3HB ALA 34 3HB ALA 34 2.124 0.601 0.601 221 H SER 35 H SER 35 2.184 -1.440 -1.440 222 HA SER 35 HA SER 35 2.246 -4.208 -4.208 223 1HB SER 35 2HB SER 35 2.911 -2.299 -2.299 224 2HB SER 35 1HB SER 35 4.541 -2.728 -2.728 225 HG SER 35 HG SER 35 2.548 -4.377 -4.377 226 H TYR 36 H TYR 36 4.472 -2.116 -2.116 227 HA TYR 36 HA TYR 36 5.739 -4.487 -4.487 228 1HB TYR 36 2HB TYR 36 7.019 -3.574 -3.574 229 2HB TYR 36 1HB TYR 36 7.608 -2.371 -2.371 230 HD1 TYR 36 HD2 TYR 36 6.780 -5.996 -5.996 231 HD2 TYR 36 HD1 TYR 36 9.811 -2.954 -2.954 232 HE1 TYR 36 HE2 TYR 36 8.401 -7.643 -7.643 233 HE2 TYR 36 HE1 TYR 36 11.432 -4.601 -4.601 234 HH TYR 36 HH TYR 36 10.672 -7.345 -7.345 235 H TYR 37 H TYR 37 7.926 -2.621 -2.621 236 HA TYR 37 HA TYR 37 6.774 -0.409 -0.409 237 1HB TYR 37 2HB TYR 37 5.441 -2.049 -2.049 238 2HB TYR 37 1HB TYR 37 6.876 -3.013 -3.013 239 HD1 TYR 37 HD1 TYR 37 6.332 0.688 0.688 240 HD2 TYR 37 HD2 TYR 37 7.207 -2.913 -2.913 241 HE1 TYR 37 HE1 TYR 37 6.726 2.022 2.022 242 HE2 TYR 37 HE2 TYR 37 7.601 -1.580 -1.580 243 HH TYR 37 HH TYR 37 6.852 1.829 1.829 244 H THR 38 H THR 38 8.693 -2.693 -2.693 245 HA THR 38 HA THR 38 11.042 -0.894 -0.894 246 HB THR 38 HB THR 38 10.251 -1.104 -1.104 247 HG1 THR 38 HG1 THR 38 12.306 -0.921 -0.921 248 1HG2 THR 38 2HG2 THR 38 9.781 -3.763 -3.763 249 2HG2 THR 38 1HG2 THR 38 11.102 -3.846 -3.846 250 3HG2 THR 38 3HG2 THR 38 9.582 -3.069 -3.069 251 H ILE 39 H ILE 39 13.181 -2.312 -2.312 252 HA ILE 39 HA ILE 39 13.281 -4.228 -4.228 253 HB ILE 39 HB ILE 39 15.295 -3.343 -3.343 254 1HG1 ILE 39 2HG1 ILE 39 16.097 -2.913 -2.913 255 2HG1 ILE 39 1HG1 ILE 39 14.422 -2.375 -2.375 256 1HG2 ILE 39 1HG2 ILE 39 15.350 -5.602 -5.602 257 2HG2 ILE 39 3HG2 ILE 39 16.799 -4.599 -4.599 258 3HG2 ILE 39 2HG2 ILE 39 16.207 -5.408 -5.408 259 1HD1 ILE 39 2HD1 ILE 39 16.346 -1.602 -1.602 260 2HD1 ILE 39 1HD1 ILE 39 16.416 -0.742 -0.742 261 3HD1 ILE 39 3HD1 ILE 39 14.926 -0.742 -0.742 262 H ILE 40 H ILE 40 12.389 -4.476 -4.476 263 HA ILE 40 HA ILE 40 12.636 -7.439 -7.439 264 HB ILE 40 HB ILE 40 14.505 -6.493 -6.493 265 1HG1 ILE 40 2HG1 ILE 40 13.067 -7.879 -7.879 266 2HG1 ILE 40 1HG1 ILE 40 12.732 -8.638 -8.638 267 1HG2 ILE 40 2HG2 ILE 40 12.488 -4.844 -4.844 268 2HG2 ILE 40 1HG2 ILE 40 12.758 -5.985 -5.985 269 3HG2 ILE 40 3HG2 ILE 40 14.098 -5.022 -5.022 270 1HD1 ILE 40 1HD1 ILE 40 15.226 -8.632 -8.632 271 2HD1 ILE 40 3HD1 ILE 40 15.446 -8.121 -8.121 272 3HD1 ILE 40 2HD1 ILE 40 14.713 -9.685 -9.685 273 H ALA 41 H ALA 41 10.339 -5.656 -5.656 274 HA ALA 41 HA ALA 41 8.437 -7.055 -7.055 275 1HB ALA 41 2HB ALA 41 9.653 -4.908 -4.908 276 2HB ALA 41 1HB ALA 41 8.096 -4.277 -4.277 277 3HB ALA 41 3HB ALA 41 8.161 -5.721 -5.721 278 H ASP 42 H ASP 42 6.193 -6.150 -6.150 279 HA ASP 42 HA ASP 42 6.028 -4.621 -4.621 280 1HB ASP 42 2HB ASP 42 4.646 -7.114 -7.114 281 2HB ASP 42 1HB ASP 42 3.752 -5.994 -5.994 282 H CYS 43 H CYS 43 3.309 -4.179 -4.179 283 HA CYS 43 HA CYS 43 2.565 -3.024 -3.024 284 1HB CYS 43 2HB CYS 43 3.317 -1.479 -1.479 285 2HB CYS 43 1HB CYS 43 1.915 -0.911 -0.911 286 H CYS 44 H CYS 44 0.633 -4.066 -4.066 287 HA CYS 44 HA CYS 44 -1.239 -4.050 -4.050 288 1HB CYS 44 2HB CYS 44 -0.495 -6.102 -6.102 289 2HB CYS 44 1HB CYS 44 -2.240 -5.854 -5.854 290 H ARG 45 H ARG 45 -3.518 -3.658 -3.658 291 HA ARG 45 HA ARG 45 -3.882 -2.160 -2.160 292 1HB ARG 45 2HB ARG 45 -3.788 -0.833 -0.833 293 2HB ARG 45 1HB ARG 45 -5.420 -1.465 -1.465 294 1HG ARG 45 2HG ARG 45 -5.399 -0.577 -0.577 295 2HG ARG 45 1HG ARG 45 -4.492 0.658 0.658 296 1HD ARG 45 2HD ARG 45 -6.785 -0.119 -0.119 297 2HD ARG 45 1HD ARG 45 -7.304 0.315 0.315 298 HE ARG 45 HE ARG 45 -5.583 2.361 2.361 299 1HH1 ARG 45 1HH2 ARG 45 -6.557 1.504 1.504 300 2HH1 ARG 45 2HH2 ARG 45 -7.840 2.644 2.644 301 1HH2 ARG 45 2HH1 ARG 45 -8.000 3.567 3.567 302 2HH2 ARG 45 1HH1 ARG 45 -8.658 3.811 3.811 303 H LYS 46 H LYS 46 -4.982 -3.776 -3.776 304 HA LYS 46 HA LYS 46 -6.774 -5.677 -5.677 305 1HB LYS 46 2HB LYS 46 -7.937 -5.415 -5.415 306 2HB LYS 46 1HB LYS 46 -6.194 -5.670 -5.670 307 1HG LYS 46 2HG LYS 46 -6.028 -3.080 -3.080 308 2HG LYS 46 1HG LYS 46 -7.738 -3.116 -3.116 309 1HD LYS 46 2HD LYS 46 -5.668 -4.708 -4.708 310 2HD LYS 46 1HD LYS 46 -6.071 -3.044 -3.044 311 1HE LYS 46 2HE LYS 46 -7.600 -4.146 -4.146 312 2HE LYS 46 1HE LYS 46 -8.559 -4.001 -4.001 313 1HZ LYS 46 1HZ LYS 46 -7.458 -6.230 -6.230 314 2HZ LYS 46 3HZ LYS 46 -7.128 -6.351 -6.351 315 3HZ LYS 46 2HZ LYS 46 -8.735 -6.228 -6.228 316 H LYS 47 H LYS 47 -8.127 -5.000 -5.000 317 HA LYS 47 HA LYS 47 -9.972 -3.955 -3.955 318 1HB LYS 47 2HB LYS 47 -11.016 -3.490 -3.490 319 2HB LYS 47 1HB LYS 47 -11.925 -3.856 -3.856 320 1HG LYS 47 2HG LYS 47 -9.928 -5.806 -5.806 321 2HG LYS 47 1HG LYS 47 -11.609 -5.779 -5.779 322 1HD LYS 47 2HD LYS 47 -11.154 -5.780 -5.780 323 2HD LYS 47 1HD LYS 47 -10.769 -7.274 -7.274 324 1HE LYS 47 2HE LYS 47 -13.290 -6.136 -6.136 325 2HE LYS 47 1HE LYS 47 -13.310 -6.454 -6.454 326 1HZ LYS 47 1HZ LYS 47 -12.152 -8.669 -8.669 327 2HZ LYS 47 3HZ LYS 47 -13.109 -8.313 -8.313 328 3HZ LYS 47 2HZ LYS 47 -13.835 -8.512 -8.512 329 H LYS 48 H LYS 48 -11.285 -1.816 -1.816 330 HA LYS 48 HA LYS 48 -9.376 0.367 0.367 331 1HB LYS 48 2HB LYS 48 -11.227 1.772 1.772 332 2HB LYS 48 1HB LYS 48 -10.979 0.344 0.344 333 1HG LYS 48 2HG LYS 48 -12.777 -0.501 -0.501 334 2HG LYS 48 1HG LYS 48 -13.323 1.123 1.123 335 1HD LYS 48 2HD LYS 48 -14.194 0.344 0.344 336 2HD LYS 48 1HD LYS 48 -12.602 -0.232 -0.232 337 1HE LYS 48 2HE LYS 48 -13.179 -2.371 -2.371 338 2HE LYS 48 1HE LYS 48 -13.721 -1.970 -1.970 339 1HZ LYS 48 1HZ LYS 48 -15.590 -0.923 -0.923 340 2HZ LYS 48 3HZ LYS 48 -15.272 -2.505 -2.505 341 3HZ LYS 48 2HZ LYS 48 -15.790 -2.226 -2.226 342 1H NH2 49 1HT LYS 48 -11.036 2.486 2.486 343 2H NH2 49 2HT LYS 48 -11.386 2.228 2.228 Start of MODEL 20 1 1H ALA 1 1H ALA 1 3.019 -2.606 -2.606 2 2H ALA 1 3H ALA 1 4.400 -3.450 -3.450 3 3H ALA 1 2H ALA 1 4.250 -2.965 -2.965 4 HA ALA 1 HA ALA 1 4.915 -0.875 -0.875 5 1HB ALA 1 2HB ALA 1 6.468 -2.606 -2.606 6 2HB ALA 1 1HB ALA 1 5.847 -1.795 -1.795 7 3HB ALA 1 3HB ALA 1 6.717 -0.872 -0.872 8 H ALA 2 H ALA 2 3.393 0.694 0.694 9 HA ALA 2 HA ALA 2 1.384 0.827 0.827 10 1HB ALA 2 2HB ALA 2 1.934 2.495 2.495 11 2HB ALA 2 1HB ALA 2 2.996 3.280 3.280 12 3HB ALA 2 3HB ALA 2 1.265 3.166 3.166 13 H CYS 3 H CYS 3 1.291 2.286 2.286 14 HA CYS 3 HA CYS 3 3.821 2.671 2.671 15 1HB CYS 3 2HB CYS 3 3.520 0.338 0.338 16 2HB CYS 3 1HB CYS 3 1.811 0.577 0.577 17 H LYS 4 H LYS 4 0.924 2.030 2.030 18 HA LYS 4 HA LYS 4 -0.548 4.357 4.357 19 1HB LYS 4 2HB LYS 4 2.140 4.904 4.904 20 2HB LYS 4 1HB LYS 4 0.939 5.313 5.313 21 1HG LYS 4 2HG LYS 4 0.097 7.034 7.034 22 2HG LYS 4 1HG LYS 4 0.217 6.139 6.139 23 1HD LYS 4 2HD LYS 4 1.747 8.113 8.113 24 2HD LYS 4 1HD LYS 4 2.610 6.588 6.588 25 1HE LYS 4 2HE LYS 4 3.283 6.545 6.545 26 2HE LYS 4 1HE LYS 4 2.147 7.823 7.823 27 1HZ LYS 4 2HZ LYS 4 3.995 8.557 8.557 28 2HZ LYS 4 1HZ LYS 4 4.748 8.202 8.202 29 3HZ LYS 4 3HZ LYS 4 3.552 9.401 9.401 30 H CYS 5 H CYS 5 -1.143 5.037 5.037 31 HA CYS 5 HA CYS 5 -1.502 2.425 2.425 32 1HB CYS 5 2HB CYS 5 -3.479 4.252 4.252 33 2HB CYS 5 1HB CYS 5 -3.583 4.212 4.212 34 H ASP 6 H ASP 6 -1.919 2.753 2.753 35 HA ASP 6 HA ASP 6 0.057 4.646 4.646 36 1HB ASP 6 2HB ASP 6 -0.041 2.454 2.454 37 2HB ASP 6 1HB ASP 6 -1.767 2.631 2.631 38 H ASP 7 H ASP 7 -2.949 5.172 5.172 39 HA ASP 7 HA ASP 7 -3.410 7.307 7.307 40 1HB ASP 7 2HB ASP 7 -5.947 6.751 6.751 41 2HB ASP 7 1HB ASP 7 -5.040 5.810 5.810 42 H GLU 8 H GLU 8 -2.399 7.086 7.086 43 HA GLU 8 HA GLU 8 -4.168 7.968 7.968 44 1HB GLU 8 2HB GLU 8 -1.357 8.938 8.938 45 2HB GLU 8 1HB GLU 8 -2.248 9.367 9.367 46 1HG GLU 8 2HG GLU 8 -2.035 6.477 6.477 47 2HG GLU 8 1HG GLU 8 -0.655 7.262 7.262 48 H GLY 9 H GLY 9 -2.615 9.992 9.992 49 1HA GLY 9 2HA GLY 9 -4.494 11.643 11.643 50 2HA GLY 9 1HA GLY 9 -4.384 12.246 12.246 51 HA PRO 10 HA PRO 10 -1.174 14.433 14.433 52 1HB PRO 10 2HB PRO 10 -2.220 16.939 16.939 53 2HB PRO 10 1HB PRO 10 -2.698 15.862 15.862 54 1HG PRO 10 2HG PRO 10 -4.187 16.602 16.602 55 2HG PRO 10 1HG PRO 10 -4.802 16.093 16.093 56 1HD PRO 10 2HD PRO 10 -4.613 14.479 14.479 57 2HD PRO 10 1HD PRO 10 -4.951 13.911 13.911 58 H ASP 11 H ASP 11 -2.759 15.797 15.797 59 HA ASP 11 HA ASP 11 -0.401 17.064 17.064 60 1HB ASP 11 2HB ASP 11 -3.066 16.295 16.295 61 2HB ASP 11 1HB ASP 11 -1.780 16.689 16.689 62 H ILE 12 H ILE 12 0.563 16.345 16.345 63 HA ILE 12 HA ILE 12 1.056 13.396 13.396 64 HB ILE 12 HB ILE 12 2.982 14.999 14.999 65 1HG1 ILE 12 2HG1 ILE 12 3.136 12.562 12.562 66 2HG1 ILE 12 1HG1 ILE 12 4.575 13.556 13.556 67 1HG2 ILE 12 1HG2 ILE 12 2.769 15.467 15.467 68 2HG2 ILE 12 3HG2 ILE 12 4.125 15.972 15.972 69 3HG2 ILE 12 2HG2 ILE 12 2.526 16.674 16.674 70 1HD1 ILE 12 3HD1 ILE 12 2.943 13.899 13.899 71 2HD1 ILE 12 2HD1 ILE 12 3.057 12.171 12.171 72 3HD1 ILE 12 1HD1 ILE 12 4.523 13.127 13.127 73 H ARG 13 H ARG 13 0.058 16.074 16.074 74 HA ARG 13 HA ARG 13 0.439 14.660 14.660 75 1HB ARG 13 2HB ARG 13 -0.919 17.261 17.261 76 2HB ARG 13 1HB ARG 13 -0.894 16.632 16.632 77 1HG ARG 13 2HG ARG 13 1.761 16.439 16.439 78 2HG ARG 13 1HG ARG 13 1.207 18.001 18.001 79 1HD ARG 13 2HD ARG 13 1.069 17.016 17.016 80 2HD ARG 13 1HD ARG 13 2.095 18.309 18.309 81 HE ARG 13 HE ARG 13 -0.637 18.619 18.619 82 1HH1 ARG 13 1HH2 ARG 13 -1.809 19.441 19.441 83 2HH1 ARG 13 2HH2 ARG 13 -1.105 20.934 20.934 84 1HH2 ARG 13 2HH1 ARG 13 1.759 20.566 20.566 85 2HH2 ARG 13 1HH1 ARG 13 0.915 21.570 21.570 86 H THR 14 H THR 14 -1.796 14.500 14.500 87 HA THR 14 HA THR 14 -4.107 13.901 13.901 88 HB THR 14 HB THR 14 -4.569 15.106 15.106 89 HG1 THR 14 HG1 THR 14 -5.368 12.454 12.454 90 1HG2 THR 14 3HG2 THR 14 -2.837 12.968 12.968 91 2HG2 THR 14 2HG2 THR 14 -4.172 13.532 13.532 92 3HG2 THR 14 1HG2 THR 14 -2.953 14.673 14.673 93 H ALA 15 H ALA 15 -1.678 12.242 12.242 94 HA ALA 15 HA ALA 15 -2.749 9.710 9.710 95 1HB ALA 15 3HB ALA 15 -0.089 10.827 10.827 96 2HB ALA 15 2HB ALA 15 -0.172 9.221 9.221 97 3HB ALA 15 1HB ALA 15 -0.619 9.450 9.450 98 HA PRO 16 HA PRO 16 -3.602 8.868 8.868 99 1HB PRO 16 2HB PRO 16 -5.651 7.142 7.142 100 2HB PRO 16 1HB PRO 16 -5.841 8.901 8.901 101 1HG PRO 16 2HG PRO 16 -5.774 7.051 7.051 102 2HG PRO 16 1HG PRO 16 -6.531 8.644 8.644 103 1HD PRO 16 2HD PRO 16 -4.067 8.048 8.048 104 2HD PRO 16 1HD PRO 16 -4.716 9.666 9.666 105 H LEU 17 H LEU 17 -1.748 7.331 7.331 106 HA LEU 17 HA LEU 17 -0.729 5.230 5.230 107 1HB LEU 17 2HB LEU 17 -1.032 5.967 5.967 108 2HB LEU 17 1HB LEU 17 -0.603 4.287 4.287 109 HG LEU 17 HG LEU 17 1.232 5.161 5.161 110 1HD1 LEU 17 3HD1 LEU 17 -0.090 7.626 7.626 111 2HD1 LEU 17 2HD1 LEU 17 1.560 7.696 7.696 112 3HD1 LEU 17 1HD1 LEU 17 1.272 7.364 7.364 113 1HD2 LEU 17 2HD2 LEU 17 1.089 5.024 5.024 114 2HD2 LEU 17 1HD2 LEU 17 2.464 4.674 4.674 115 3HD2 LEU 17 3HD2 LEU 17 2.199 6.316 6.316 116 H THR 18 H THR 18 -3.083 4.719 4.719 117 HA THR 18 HA THR 18 -4.574 2.798 2.798 118 HB THR 18 HB THR 18 -5.788 4.343 4.343 119 HG1 THR 18 HG1 THR 18 -6.945 2.561 2.561 120 1HG2 THR 18 1HG2 THR 18 -3.737 3.709 3.709 121 2HG2 THR 18 3HG2 THR 18 -5.156 2.912 2.912 122 3HG2 THR 18 2HG2 THR 18 -5.184 4.648 4.648 123 H GLY 19 H GLY 19 -1.718 2.463 2.463 124 1HA GLY 19 2HA GLY 19 -2.271 -0.140 -0.140 125 2HA GLY 19 1HA GLY 19 -0.796 0.804 0.804 126 H THR 20 H THR 20 -0.379 -1.770 -1.770 127 HA THR 20 HA THR 20 0.721 -1.555 -1.555 128 HB THR 20 HB THR 20 -0.879 -4.009 -4.009 129 HG1 THR 20 HG1 THR 20 -1.892 -1.977 -1.977 130 1HG2 THR 20 3HG2 THR 20 0.616 -2.971 -2.971 131 2HG2 THR 20 2HG2 THR 20 -0.989 -3.573 -3.573 132 3HG2 THR 20 1HG2 THR 20 0.168 -4.630 -4.630 133 H VAL 21 H VAL 21 2.271 -3.371 -3.371 134 HA VAL 21 HA VAL 21 3.575 -4.178 -4.178 135 HB VAL 21 HB VAL 21 4.572 -4.005 -4.005 136 1HG1 VAL 21 1HG1 VAL 21 5.828 -5.227 -5.227 137 2HG1 VAL 21 3HG1 VAL 21 6.800 -4.639 -4.639 138 3HG1 VAL 21 2HG1 VAL 21 5.643 -5.946 -5.946 139 1HG2 VAL 21 3HG2 VAL 21 5.152 -2.541 -2.541 140 2HG2 VAL 21 2HG2 VAL 21 4.573 -1.866 -1.866 141 3HG2 VAL 21 1HG2 VAL 21 6.230 -2.454 -2.454 142 H ASP 22 H ASP 22 4.021 -6.363 -6.363 143 HA ASP 22 HA ASP 22 3.061 -8.367 -8.367 144 1HB ASP 22 2HB ASP 22 1.820 -7.719 -7.719 145 2HB ASP 22 1HB ASP 22 2.322 -9.408 -9.408 146 H LEU 23 H LEU 23 5.373 -8.744 -8.744 147 HA LEU 23 HA LEU 23 7.303 -9.278 -9.278 148 1HB LEU 23 2HB LEU 23 6.929 -9.890 -9.890 149 2HB LEU 23 1HB LEU 23 7.550 -11.331 -11.331 150 HG LEU 23 HG LEU 23 9.416 -9.933 -9.933 151 1HD1 LEU 23 1HD1 LEU 23 9.072 -10.964 -10.964 152 2HD1 LEU 23 3HD1 LEU 23 9.563 -9.303 -9.303 153 3HD1 LEU 23 2HD1 LEU 23 10.595 -10.349 -10.349 154 1HD2 LEU 23 3HD2 LEU 23 7.677 -7.832 -7.832 155 2HD2 LEU 23 2HD2 LEU 23 9.186 -7.691 -7.691 156 3HD2 LEU 23 1HD2 LEU 23 9.211 -7.714 -7.714 157 H GLY 24 H GLY 24 7.513 -10.771 -10.771 158 1HA GLY 24 2HA GLY 24 7.392 -13.056 -13.056 159 2HA GLY 24 1HA GLY 24 6.021 -13.338 -13.338 160 H SER 25 H SER 25 3.943 -12.579 -12.579 161 HA SER 25 HA SER 25 3.619 -11.117 -11.117 162 1HB SER 25 2HB SER 25 4.019 -13.675 -13.675 163 2HB SER 25 1HB SER 25 2.349 -13.837 -13.837 164 HG SER 25 HG SER 25 3.293 -12.074 -12.074 165 H CYS 26 H CYS 26 1.568 -10.176 -10.176 166 HA CYS 26 HA CYS 26 0.065 -9.844 -9.844 167 1HB CYS 26 2HB CYS 26 -0.833 -9.617 -9.617 168 2HB CYS 26 1HB CYS 26 -1.759 -9.023 -9.023 169 H ASN 27 H ASN 27 -2.437 -10.474 -10.474 170 HA ASN 27 HA ASN 27 -2.619 -13.389 -13.389 171 1HB ASN 27 2HB ASN 27 -2.908 -12.007 -12.007 172 2HB ASN 27 1HB ASN 27 -4.363 -12.916 -12.916 173 1HD2 ASN 27 2HD2 ASN 27 -2.872 -16.031 -16.031 174 2HD2 ASN 27 1HD2 ASN 27 -4.289 -15.153 -15.153 175 H ALA 28 H ALA 28 -5.140 -13.998 -13.998 176 HA ALA 28 HA ALA 28 -6.493 -12.449 -12.449 177 1HB ALA 28 1HB ALA 28 -6.975 -14.948 -14.948 178 2HB ALA 28 3HB ALA 28 -8.435 -14.075 -14.075 179 3HB ALA 28 2HB ALA 28 -7.278 -14.579 -14.579 180 H GLY 29 H GLY 29 -7.880 -10.764 -10.764 181 1HA GLY 29 2HA GLY 29 -9.795 -9.838 -9.838 182 2HA GLY 29 1HA GLY 29 -8.938 -10.327 -10.327 183 H TRP 30 H TRP 30 -6.452 -9.350 -9.350 184 HA TRP 30 HA TRP 30 -6.627 -6.569 -6.569 185 1HB TRP 30 2HB TRP 30 -4.349 -8.421 -8.421 186 2HB TRP 30 1HB TRP 30 -4.080 -6.680 -6.680 187 HD1 TRP 30 HD1 TRP 30 -5.608 -9.490 -9.490 188 HE1 TRP 30 HE1 TRP 30 -5.162 -8.919 -8.919 189 HE3 TRP 30 HE3 TRP 30 -3.327 -4.953 -4.953 190 HZ2 TRP 30 HZ2 TRP 30 -3.992 -6.816 -6.816 191 HZ3 TRP 30 HZ3 TRP 30 -2.557 -3.690 -3.690 192 HH2 TRP 30 HH2 TRP 30 -2.885 -4.614 -4.614 193 H GLU 31 H GLU 31 -6.146 -4.790 -4.790 194 HA GLU 31 HA GLU 31 -6.403 -5.411 -5.411 195 1HB GLU 31 2HB GLU 31 -6.878 -2.789 -2.789 196 2HB GLU 31 1HB GLU 31 -7.222 -3.121 -3.121 197 1HG GLU 31 2HG GLU 31 -8.721 -5.030 -5.030 198 2HG GLU 31 1HG GLU 31 -8.583 -4.274 -4.274 199 H LYS 32 H LYS 32 -4.163 -5.805 -5.805 200 HA LYS 32 HA LYS 32 -1.937 -4.397 -4.397 201 1HB LYS 32 2HB LYS 32 -2.101 -6.347 -6.347 202 2HB LYS 32 1HB LYS 32 -2.264 -5.084 -5.084 203 1HG LYS 32 2HG LYS 32 -0.127 -4.164 -4.164 204 2HG LYS 32 1HG LYS 32 -0.009 -5.090 -5.090 205 1HD LYS 32 2HD LYS 32 -0.273 -7.145 -7.145 206 2HD LYS 32 1HD LYS 32 0.411 -5.982 -5.982 207 1HE LYS 32 2HE LYS 32 2.242 -5.550 -5.550 208 2HE LYS 32 1HE LYS 32 1.617 -6.915 -6.915 209 1HZ LYS 32 1HZ LYS 32 1.947 -7.559 -7.559 210 2HZ LYS 32 3HZ LYS 32 3.405 -7.034 -7.034 211 3HZ LYS 32 2HZ LYS 32 2.567 -8.344 -8.344 212 H CYS 33 H CYS 33 -1.468 -2.259 -2.259 213 HA CYS 33 HA CYS 33 -2.845 -0.518 -0.518 214 1HB CYS 33 2HB CYS 33 -2.220 -0.249 -0.249 215 2HB CYS 33 1HB CYS 33 -1.374 1.016 1.016 216 H ALA 34 H ALA 34 0.334 -1.509 -1.509 217 HA ALA 34 HA ALA 34 1.513 -0.089 -0.089 218 1HB ALA 34 3HB ALA 34 2.557 -0.186 -0.186 219 2HB ALA 34 2HB ALA 34 3.560 0.277 0.277 220 3HB ALA 34 1HB ALA 34 2.149 1.245 1.245 221 H SER 35 H SER 35 2.287 -1.659 -1.659 222 HA SER 35 HA SER 35 2.623 -4.363 -4.363 223 1HB SER 35 2HB SER 35 4.436 -2.763 -2.763 224 2HB SER 35 1HB SER 35 4.079 -4.484 -4.484 225 HG SER 35 HG SER 35 2.483 -2.259 -2.259 226 H TYR 36 H TYR 36 5.504 -2.278 -2.278 227 HA TYR 36 HA TYR 36 6.927 -4.014 -4.014 228 1HB TYR 36 2HB TYR 36 7.992 -3.239 -3.239 229 2HB TYR 36 1HB TYR 36 7.963 -1.596 -1.596 230 HD1 TYR 36 HD2 TYR 36 9.253 -5.034 -5.034 231 HD2 TYR 36 HD1 TYR 36 9.595 -0.852 -0.852 232 HE1 TYR 36 HE2 TYR 36 11.354 -5.480 -5.480 233 HE2 TYR 36 HE1 TYR 36 11.697 -1.298 -1.298 234 HH TYR 36 HH TYR 36 13.301 -2.833 -2.833 235 H TYR 37 H TYR 37 8.355 -2.801 -2.801 236 HA TYR 37 HA TYR 37 7.379 -0.210 -0.210 237 1HB TYR 37 2HB TYR 37 5.571 -1.488 -1.488 238 2HB TYR 37 1HB TYR 37 6.666 -2.748 -2.748 239 HD1 TYR 37 HD1 TYR 37 7.017 0.967 0.967 240 HD2 TYR 37 HD2 TYR 37 6.445 -2.716 -2.716 241 HE1 TYR 37 HE1 TYR 37 7.285 2.172 2.172 242 HE2 TYR 37 HE2 TYR 37 6.713 -1.512 -1.512 243 HH TYR 37 HH TYR 37 8.000 1.550 1.550 244 H THR 38 H THR 38 8.459 -2.652 -2.652 245 HA THR 38 HA THR 38 10.901 -1.092 -1.092 246 HB THR 38 HB THR 38 10.699 -3.658 -3.658 247 HG1 THR 38 HG1 THR 38 8.830 -2.672 -2.672 248 1HG2 THR 38 1HG2 THR 38 11.810 -1.211 -1.211 249 2HG2 THR 38 3HG2 THR 38 10.343 -1.095 -1.095 250 3HG2 THR 38 2HG2 THR 38 11.495 -2.398 -2.398 251 H ILE 39 H ILE 39 12.889 -2.762 -2.762 252 HA ILE 39 HA ILE 39 14.047 -3.495 -3.495 253 HB ILE 39 HB ILE 39 14.324 -4.806 -4.806 254 1HG1 ILE 39 2HG1 ILE 39 16.668 -3.500 -3.500 255 2HG1 ILE 39 1HG1 ILE 39 15.432 -2.449 -2.449 256 1HG2 ILE 39 2HG2 ILE 39 15.902 -5.229 -5.229 257 2HG2 ILE 39 1HG2 ILE 39 16.490 -5.698 -5.698 258 3HG2 ILE 39 3HG2 ILE 39 15.037 -6.448 -6.448 259 1HD1 ILE 39 2HD1 ILE 39 14.486 -3.244 -3.244 260 2HD1 ILE 39 1HD1 ILE 39 16.171 -2.772 -2.772 261 3HD1 ILE 39 3HD1 ILE 39 15.019 -1.638 -1.638 262 H ILE 40 H ILE 40 11.937 -5.535 -5.535 263 HA ILE 40 HA ILE 40 11.261 -7.107 -7.107 264 HB ILE 40 HB ILE 40 13.241 -8.182 -8.182 265 1HG1 ILE 40 2HG1 ILE 40 10.993 -9.254 -9.254 266 2HG1 ILE 40 1HG1 ILE 40 12.526 -10.072 -10.072 267 1HG2 ILE 40 1HG2 ILE 40 11.063 -8.702 -8.702 268 2HG2 ILE 40 3HG2 ILE 40 12.653 -9.466 -9.466 269 3HG2 ILE 40 2HG2 ILE 40 12.512 -7.725 -7.725 270 1HD1 ILE 40 2HD1 ILE 40 11.617 -10.807 -10.807 271 2HD1 ILE 40 1HD1 ILE 40 10.050 -10.179 -10.179 272 3HD1 ILE 40 3HD1 ILE 40 10.797 -11.508 -11.508 273 H ALA 41 H ALA 41 10.093 -5.274 -5.274 274 HA ALA 41 HA ALA 41 7.980 -7.089 -7.089 275 1HB ALA 41 2HB ALA 41 9.265 -4.772 -4.772 276 2HB ALA 41 1HB ALA 41 7.581 -4.331 -4.331 277 3HB ALA 41 3HB ALA 41 7.971 -5.698 -5.698 278 H ASP 42 H ASP 42 5.712 -5.831 -5.831 279 HA ASP 42 HA ASP 42 5.269 -4.552 -4.552 280 1HB ASP 42 2HB ASP 42 3.963 -7.031 -7.031 281 2HB ASP 42 1HB ASP 42 3.069 -5.975 -5.975 282 H CYS 43 H CYS 43 3.213 -3.358 -3.358 283 HA CYS 43 HA CYS 43 2.314 -2.540 -2.540 284 1HB CYS 43 2HB CYS 43 2.930 -0.955 -0.955 285 2HB CYS 43 1HB CYS 43 1.719 -0.352 -0.352 286 H CYS 44 H CYS 44 0.521 -3.980 -3.980 287 HA CYS 44 HA CYS 44 -1.473 -3.629 -3.629 288 1HB CYS 44 2HB CYS 44 -0.892 -5.773 -5.773 289 2HB CYS 44 1HB CYS 44 -2.556 -5.590 -5.590 290 H ARG 45 H ARG 45 -3.597 -2.944 -2.944 291 HA ARG 45 HA ARG 45 -3.904 -1.681 -1.681 292 1HB ARG 45 2HB ARG 45 -4.026 -0.117 -0.117 293 2HB ARG 45 1HB ARG 45 -5.318 -1.079 -1.079 294 1HG ARG 45 2HG ARG 45 -5.891 -0.402 -0.402 295 2HG ARG 45 1HG ARG 45 -5.647 1.038 1.038 296 1HD ARG 45 2HD ARG 45 -7.603 -1.219 -1.219 297 2HD ARG 45 1HD ARG 45 -7.985 0.463 0.463 298 HE ARG 45 HE ARG 45 -6.390 0.410 0.410 299 1HH1 ARG 45 1HH2 ARG 45 -9.338 -0.996 -0.996 300 2HH1 ARG 45 2HH2 ARG 45 -10.195 -0.635 -0.635 301 1HH2 ARG 45 2HH1 ARG 45 -7.550 1.087 1.087 302 2HH2 ARG 45 1HH1 ARG 45 -9.182 0.545 0.545 303 H LYS 46 H LYS 46 -4.814 -3.387 -3.387 304 HA LYS 46 HA LYS 46 -6.626 -5.329 -5.329 305 1HB LYS 46 2HB LYS 46 -7.494 -5.301 -5.301 306 2HB LYS 46 1HB LYS 46 -5.732 -5.299 -5.299 307 1HG LYS 46 2HG LYS 46 -5.601 -2.984 -2.984 308 2HG LYS 46 1HG LYS 46 -7.317 -2.734 -2.734 309 1HD LYS 46 2HD LYS 46 -7.461 -2.879 -2.879 310 2HD LYS 46 1HD LYS 46 -7.504 -4.607 -4.607 311 1HE LYS 46 2HE LYS 46 -5.818 -4.414 -4.414 312 2HE LYS 46 1HE LYS 46 -4.919 -4.490 -4.490 313 1HZ LYS 46 2HZ LYS 46 -5.034 -1.982 -1.982 314 2HZ LYS 46 1HZ LYS 46 -5.538 -2.107 -2.107 315 3HZ LYS 46 3HZ LYS 46 -4.016 -2.698 -2.698 316 H LYS 47 H LYS 47 -9.026 -5.424 -5.424 317 HA LYS 47 HA LYS 47 -10.269 -2.970 -2.970 318 1HB LYS 47 2HB LYS 47 -10.977 -5.855 -5.855 319 2HB LYS 47 1HB LYS 47 -12.324 -4.717 -4.717 320 1HG LYS 47 2HG LYS 47 -11.911 -3.917 -3.917 321 2HG LYS 47 1HG LYS 47 -10.187 -4.279 -4.279 322 1HD LYS 47 2HD LYS 47 -10.578 -6.183 -6.183 323 2HD LYS 47 1HD LYS 47 -11.526 -6.760 -6.760 324 1HE LYS 47 2HE LYS 47 -13.473 -6.457 -6.457 325 2HE LYS 47 1HE LYS 47 -13.008 -4.838 -4.838 326 1HZ LYS 47 2HZ LYS 47 -11.577 -6.985 -6.985 327 2HZ LYS 47 1HZ LYS 47 -13.243 -6.947 -6.947 328 3HZ LYS 47 3HZ LYS 47 -12.282 -5.588 -5.588 329 H LYS 48 H LYS 48 -9.954 -1.802 -1.802 330 HA LYS 48 HA LYS 48 -12.300 -2.253 -2.253 331 1HB LYS 48 2HB LYS 48 -9.417 -2.310 -2.310 332 2HB LYS 48 1HB LYS 48 -10.678 -1.780 -1.780 333 1HG LYS 48 2HG LYS 48 -10.585 -4.444 -4.444 334 2HG LYS 48 1HG LYS 48 -10.282 -4.185 -4.185 335 1HD LYS 48 2HD LYS 48 -12.738 -2.953 -2.953 336 2HD LYS 48 1HD LYS 48 -12.828 -4.398 -4.398 337 1HE LYS 48 2HE LYS 48 -12.556 -5.844 -5.844 338 2HE LYS 48 1HE LYS 48 -11.769 -4.616 -4.616 339 1HZ LYS 48 1HZ LYS 48 -13.971 -3.418 -3.418 340 2HZ LYS 48 3HZ LYS 48 -14.641 -4.848 -4.848 341 3HZ LYS 48 2HZ LYS 48 -13.922 -4.848 -4.848 342 1H NH2 49 1HT LYS 48 -12.942 -0.218 -0.218 343 2H NH2 49 2HT LYS 48 -12.305 1.269 1.269
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