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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | program | type |
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8933 |
1n4y ![]() ![]() |
2856 | cing | recoord | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H GLY 1 1H GLY 1 -21.287 -1.937 0.173 2 2H GLY 1 2H GLY 1 -20.804 -0.374 -0.084 3 3H GLY 1 3H GLY 1 -19.961 -1.340 0.965 4 1HA GLY 1 1HA GLY 1 -22.779 -0.804 1.424 5 2HA GLY 1 2HA GLY 1 -21.552 -1.290 2.577 6 H LYS 2 H LYS 2 -21.990 0.485 4.003 7 HA LYS 2 HA LYS 2 -21.621 3.143 2.845 8 1HB LYS 2 1HB LYS 2 -22.878 2.250 5.456 9 2HB LYS 2 2HB LYS 2 -22.687 3.921 4.961 10 1HG LYS 2 1HG LYS 2 -24.159 3.639 3.068 11 2HG LYS 2 2HG LYS 2 -24.112 1.891 3.191 12 1HD LYS 2 1HD LYS 2 -25.371 1.932 5.288 13 2HD LYS 2 2HD LYS 2 -25.248 3.676 5.390 14 1HE LYS 2 1HE LYS 2 -27.466 3.147 4.552 15 2HE LYS 2 2HE LYS 2 -26.557 3.852 3.229 16 1HZ LYS 2 1HZ LYS 2 -26.198 1.684 2.306 17 2HZ LYS 2 2HZ LYS 2 -26.771 0.919 3.624 18 H GLU 3 H GLU 3 -19.630 0.840 3.866 19 HA GLU 3 HA GLU 3 -17.771 2.825 4.746 20 1HB GLU 3 1HB GLU 3 -18.827 2.022 6.879 21 2HB GLU 3 2HB GLU 3 -18.322 0.388 6.498 22 1HG GLU 3 1HG GLU 3 -15.948 1.062 6.537 23 2HG GLU 3 2HG GLU 3 -16.393 2.741 6.765 24 H CYS 4 H CYS 4 -15.605 2.260 4.203 25 HA CYS 4 HA CYS 4 -15.498 -0.189 2.596 26 1HB CYS 4 1HB CYS 4 -14.287 2.497 1.913 27 2HB CYS 4 2HB CYS 4 -14.117 1.026 0.978 28 H ASP 5 H ASP 5 -13.509 -1.368 2.734 29 HA ASP 5 HA ASP 5 -11.594 -0.334 4.627 30 1HB ASP 5 1HB ASP 5 -12.128 -2.975 3.289 31 2HB ASP 5 2HB ASP 5 -10.472 -2.648 3.758 32 H CYS 6 H CYS 6 -12.305 -0.428 1.233 33 HA CYS 6 HA CYS 6 -9.510 0.197 0.611 34 1HB CYS 6 1HB CYS 6 -11.590 -0.755 -1.357 35 2HB CYS 6 2HB CYS 6 -9.867 -0.567 -1.621 36 H SER 7 H SER 7 -9.360 1.860 -1.275 37 HA SER 7 HA SER 7 -11.394 3.870 -0.890 38 1HB SER 7 1HB SER 7 -8.893 4.055 -2.617 39 2HB SER 7 2HB SER 7 -9.867 5.383 -2.019 40 HG SER 7 HG SER 7 -9.217 4.827 0.157 41 H SER 8 H SER 8 -10.340 1.394 -3.156 42 HA SER 8 HA SER 8 -11.909 2.664 -5.256 43 1HB SER 8 1HB SER 8 -9.883 0.438 -5.669 44 2HB SER 8 2HB SER 8 -10.530 1.542 -6.866 45 HG SER 8 HG SER 8 -8.801 2.262 -4.653 46 HA PRO 9 HA PRO 9 -14.495 -0.931 -5.128 47 1HB PRO 9 1HB PRO 9 -15.916 -0.486 -7.420 48 2HB PRO 9 2HB PRO 9 -16.350 0.213 -5.873 49 1HG PRO 9 1HG PRO 9 -15.080 1.515 -8.203 50 2HG PRO 9 2HG PRO 9 -15.896 2.257 -6.841 51 1HD PRO 9 1HD PRO 9 -13.064 2.101 -7.265 52 2HD PRO 9 2HD PRO 9 -13.878 2.739 -5.850 53 H GLU 10 H GLU 10 -12.266 -0.089 -7.557 54 HA GLU 10 HA GLU 10 -12.535 -2.572 -8.913 55 1HB GLU 10 1HB GLU 10 -10.666 -0.208 -9.068 56 2HB GLU 10 2HB GLU 10 -10.189 -1.706 -9.842 57 1HG GLU 10 1HG GLU 10 -11.385 -0.308 -11.464 58 2HG GLU 10 2HG GLU 10 -12.344 -1.733 -11.116 59 H ASN 11 H ASN 11 -11.227 -1.623 -5.919 60 HA ASN 11 HA ASN 11 -8.786 -2.903 -5.924 61 1HB ASN 11 1HB ASN 11 -9.680 -1.278 -4.169 62 2HB ASN 11 2HB ASN 11 -10.703 -2.562 -3.557 63 1HD2 ASN 11 1HD2 ASN 11 -7.627 -1.135 -3.556 64 2HD2 ASN 11 2HD2 ASN 11 -6.778 -2.270 -2.559 65 HA PRO 12 HA PRO 12 -10.229 -7.030 -5.890 66 1HB PRO 12 1HB PRO 12 -7.859 -8.337 -5.512 67 2HB PRO 12 2HB PRO 12 -8.386 -7.740 -7.073 68 1HG PRO 12 1HG PRO 12 -6.327 -6.631 -5.264 69 2HG PRO 12 2HG PRO 12 -6.571 -6.320 -6.971 70 1HD PRO 12 1HD PRO 12 -7.283 -4.595 -4.794 71 2HD PRO 12 2HD PRO 12 -7.630 -4.338 -6.492 72 H CYS 13 H CYS 13 -8.455 -5.751 -3.222 73 HA CYS 13 HA CYS 13 -8.750 -7.978 -1.559 74 1HB CYS 13 1HB CYS 13 -8.518 -5.100 -0.674 75 2HB CYS 13 2HB CYS 13 -8.084 -6.535 0.234 76 H CYS 14 H CYS 14 -10.804 -5.186 -2.426 77 HA CYS 14 HA CYS 14 -12.757 -6.001 -0.428 78 1HB CYS 14 1HB CYS 14 -12.485 -3.533 -2.142 79 2HB CYS 14 2HB CYS 14 -13.938 -3.890 -1.230 80 H ASP 15 H ASP 15 -14.840 -6.844 -1.085 81 HA ASP 15 HA ASP 15 -15.324 -7.253 -3.846 82 1HB ASP 15 1HB ASP 15 -16.332 -8.540 -1.845 83 2HB ASP 15 2HB ASP 15 -17.367 -7.150 -1.586 84 H ALA 16 H ALA 16 -17.024 -6.078 -5.098 85 HA ALA 16 HA ALA 16 -16.818 -3.287 -4.695 86 1HB ALA 16 1HB ALA 16 -18.551 -4.947 -6.571 87 2HB ALA 16 2HB ALA 16 -18.265 -3.195 -6.708 88 3HB ALA 16 3HB ALA 16 -16.915 -4.337 -6.917 89 H ALA 17 H ALA 17 -19.221 -5.797 -3.890 90 HA ALA 17 HA ALA 17 -21.379 -3.975 -3.616 91 1HB ALA 17 1HB ALA 17 -21.654 -6.365 -4.177 92 2HB ALA 17 2HB ALA 17 -20.991 -6.815 -2.588 93 3HB ALA 17 3HB ALA 17 -22.541 -5.946 -2.692 94 H THR 18 H THR 18 -19.149 -5.664 -1.314 95 HA THR 18 HA THR 18 -20.347 -4.324 0.935 96 HB THR 18 HB THR 18 -18.651 -5.644 2.179 97 HG1 THR 18 HG1 THR 18 -16.980 -6.624 0.920 98 1HG2 THR 18 1HG2 THR 18 -20.680 -6.856 1.008 99 2HG2 THR 18 2HG2 THR 18 -19.459 -7.424 -0.155 100 3HG2 THR 18 3HG2 THR 18 -19.315 -7.853 1.567 101 H CYS 19 H CYS 19 -17.664 -3.768 -1.302 102 HA CYS 19 HA CYS 19 -16.161 -2.166 -1.428 103 1HB CYS 19 1HB CYS 19 -18.187 -0.746 -0.577 104 2HB CYS 19 2HB CYS 19 -17.280 -0.671 0.920 105 H LYS 20 H LYS 20 -16.043 -4.602 0.413 106 HA LYS 20 HA LYS 20 -14.277 -3.603 2.504 107 1HB LYS 20 1HB LYS 20 -16.929 -3.748 3.045 108 2HB LYS 20 2HB LYS 20 -16.457 -5.390 3.439 109 1HG LYS 20 1HG LYS 20 -14.915 -4.686 5.112 110 2HG LYS 20 2HG LYS 20 -14.805 -3.060 4.466 111 1HD LYS 20 1HD LYS 20 -16.157 -3.060 6.528 112 2HD LYS 20 2HD LYS 20 -17.152 -2.605 5.160 113 1HE LYS 20 1HE LYS 20 -18.137 -4.836 5.030 114 2HE LYS 20 2HE LYS 20 -16.991 -5.472 6.194 115 1HZ LYS 20 1HZ LYS 20 -19.143 -4.942 7.224 116 2HZ LYS 20 2HZ LYS 20 -17.970 -4.025 7.884 117 H LEU 21 H LEU 21 -13.174 -5.439 3.668 118 HA LEU 21 HA LEU 21 -11.942 -6.859 1.624 119 1HB LEU 21 1HB LEU 21 -11.798 -7.309 4.608 120 2HB LEU 21 2HB LEU 21 -10.659 -7.911 3.419 121 HG LEU 21 HG LEU 21 -11.173 -4.954 3.720 122 1HD1 LEU 21 1HD1 LEU 21 -9.187 -6.606 5.305 123 2HD1 LEU 21 2HD1 LEU 21 -9.258 -4.828 5.255 124 3HD1 LEU 21 3HD1 LEU 21 -10.612 -5.753 5.948 125 1HD2 LEU 21 1HD2 LEU 21 -8.941 -4.743 2.764 126 2HD2 LEU 21 2HD2 LEU 21 -8.775 -6.514 2.720 127 3HD2 LEU 21 3HD2 LEU 21 -9.996 -5.710 1.705 128 H ARG 22 H ARG 22 -12.572 -8.670 0.539 129 HA ARG 22 HA ARG 22 -14.414 -10.473 1.668 130 1HB ARG 22 1HB ARG 22 -12.395 -11.008 -0.565 131 2HB ARG 22 2HB ARG 22 -13.882 -11.886 -0.274 132 1HG ARG 22 1HG ARG 22 -15.099 -10.370 -1.448 133 2HG ARG 22 2HG ARG 22 -14.462 -9.039 -0.501 134 1HD ARG 22 1HD ARG 22 -13.923 -8.887 -2.974 135 2HD ARG 22 2HD ARG 22 -12.512 -8.828 -1.938 136 HE ARG 22 HE ARG 22 -11.803 -10.882 -2.814 137 1HH1 ARG 22 2HH2 ARG 22 -15.183 -10.337 -3.723 138 2HH1 ARG 22 1HH2 ARG 22 -15.289 -11.775 -4.682 139 1HH2 ARG 22 1HH1 ARG 22 -13.356 -13.176 -4.911 140 HA PRO 23 HA PRO 23 -10.691 -13.240 1.738 141 1HB PRO 23 1HB PRO 23 -8.118 -12.351 1.494 142 2HB PRO 23 2HB PRO 23 -9.118 -12.780 0.121 143 1HG PRO 23 1HG PRO 23 -8.355 -10.094 1.091 144 2HG PRO 23 2HG PRO 23 -8.976 -10.558 -0.481 145 1HD PRO 23 1HD PRO 23 -10.433 -9.273 1.630 146 2HD PRO 23 2HD PRO 23 -11.082 -9.842 0.104 147 H GLY 24 H GLY 24 -8.704 -14.108 3.103 148 1HA GLY 24 1HA GLY 24 -8.994 -13.190 5.793 149 2HA GLY 24 2HA GLY 24 -7.806 -14.316 5.168 150 H ALA 25 H ALA 25 -8.636 -10.767 5.025 151 HA ALA 25 HA ALA 25 -5.766 -10.296 4.579 152 1HB ALA 25 1HB ALA 25 -8.248 -9.216 3.243 153 2HB ALA 25 2HB ALA 25 -6.767 -8.230 3.298 154 3HB ALA 25 3HB ALA 25 -6.744 -9.826 2.510 155 H GLN 26 H GLN 26 -5.174 -7.916 5.127 156 HA GLN 26 HA GLN 26 -6.485 -7.325 7.655 157 1HB GLN 26 1HB GLN 26 -3.734 -6.528 6.604 158 2HB GLN 26 2HB GLN 26 -4.382 -6.025 8.152 159 1HG GLN 26 1HG GLN 26 -4.556 -8.382 8.888 160 2HG GLN 26 2HG GLN 26 -4.027 -8.942 7.314 161 1HE2 GLN 26 1HE2 GLN 26 -3.125 -7.750 10.382 162 2HE2 GLN 26 2HE2 GLN 26 -1.405 -7.728 10.183 163 H CYS 27 H CYS 27 -5.208 -5.811 4.622 164 HA CYS 27 HA CYS 27 -7.012 -3.575 5.113 165 1HB CYS 27 1HB CYS 27 -5.204 -2.003 4.395 166 2HB CYS 27 2HB CYS 27 -5.011 -2.706 5.988 167 H GLY 28 H GLY 28 -6.995 -2.142 2.967 168 1HA GLY 28 1HA GLY 28 -6.937 -4.011 0.676 169 2HA GLY 28 2HA GLY 28 -8.065 -2.684 0.873 170 H GLU 29 H GLU 29 -6.235 -0.660 1.845 171 HA GLU 29 HA GLU 29 -4.414 -0.399 -0.392 172 1HB GLU 29 1HB GLU 29 -6.691 1.512 0.254 173 2HB GLU 29 2HB GLU 29 -5.305 2.003 -0.698 174 1HG GLU 29 1HG GLU 29 -5.805 -0.083 -2.182 175 2HG GLU 29 2HG GLU 29 -7.352 -0.150 -1.360 176 H GLY 30 H GLY 30 -2.972 1.643 -0.082 177 1HA GLY 30 1HA GLY 30 -2.209 3.069 1.879 178 2HA GLY 30 2HA GLY 30 -2.199 1.557 2.766 179 H LEU 31 H LEU 31 0.100 3.325 2.177 180 HA LEU 31 HA LEU 31 1.460 2.336 -0.104 181 1HB LEU 31 1HB LEU 31 2.395 4.001 2.238 182 2HB LEU 31 2HB LEU 31 3.342 3.678 0.799 183 HG LEU 31 HG LEU 31 0.652 5.065 0.739 184 1HD1 LEU 31 1HD1 LEU 31 2.171 6.394 2.095 185 2HD1 LEU 31 2HD1 LEU 31 3.415 6.309 0.825 186 3HD1 LEU 31 3HD1 LEU 31 1.891 7.177 0.522 187 1HD2 LEU 31 1HD2 LEU 31 1.162 4.131 -1.387 188 2HD2 LEU 31 2HD2 LEU 31 1.518 5.873 -1.483 189 3HD2 LEU 31 3HD2 LEU 31 2.846 4.701 -1.311 190 H CYS 32 H CYS 32 1.113 1.305 3.231 191 HA CYS 32 HA CYS 32 3.438 -0.439 2.911 192 1HB CYS 32 1HB CYS 32 3.381 1.111 4.869 193 2HB CYS 32 2HB CYS 32 1.958 0.270 5.451 194 H CYS 33 H CYS 33 0.304 -0.443 2.093 195 HA CYS 33 HA CYS 33 -0.409 -2.952 3.368 196 1HB CYS 33 1HB CYS 33 -2.049 -1.098 3.261 197 2HB CYS 33 2HB CYS 33 -2.021 -1.190 1.510 198 H GLU 34 H GLU 34 0.768 -4.600 2.359 199 HA GLU 34 HA GLU 34 0.495 -4.681 -0.545 200 1HB GLU 34 1HB GLU 34 2.818 -5.801 1.081 201 2HB GLU 34 2HB GLU 34 2.685 -5.789 -0.666 202 1HG GLU 34 1HG GLU 34 2.846 -3.325 1.134 203 2HG GLU 34 2HG GLU 34 4.131 -3.935 0.111 204 H GLN 35 H GLN 35 -0.182 -6.648 -1.469 205 HA GLN 35 HA GLN 35 -1.305 -8.505 -1.536 206 1HB GLN 35 1HB GLN 35 0.981 -9.185 -0.223 207 2HB GLN 35 2HB GLN 35 -0.188 -9.645 0.998 208 1HG GLN 35 1HG GLN 35 -0.454 -10.519 -1.911 209 2HG GLN 35 2HG GLN 35 0.457 -11.451 -0.738 210 1HE2 GLN 35 1HE2 GLN 35 -2.642 -10.487 -1.878 211 2HE2 GLN 35 2HE2 GLN 35 -3.629 -11.461 -0.840 212 H CYS 36 H CYS 36 -2.449 -6.227 -0.120 213 HA CYS 36 HA CYS 36 -4.238 -5.721 1.043 214 1HB CYS 36 1HB CYS 36 -4.909 -8.663 1.182 215 2HB CYS 36 2HB CYS 36 -6.006 -7.308 1.365 216 H LYS 37 H LYS 37 -1.588 -6.470 2.299 217 HA LYS 37 HA LYS 37 -2.547 -7.082 4.985 218 1HB LYS 37 1HB LYS 37 -0.534 -8.700 3.419 219 2HB LYS 37 2HB LYS 37 -0.533 -8.677 5.171 220 1HG LYS 37 1HG LYS 37 -2.775 -9.576 5.287 221 2HG LYS 37 2HG LYS 37 -3.059 -9.288 3.582 222 1HD LYS 37 1HD LYS 37 -1.188 -10.938 3.062 223 2HD LYS 37 2HD LYS 37 -1.095 -11.300 4.773 224 1HE LYS 37 1HE LYS 37 -3.351 -12.181 4.811 225 2HE LYS 37 2HE LYS 37 -3.710 -11.531 3.225 226 1HZ LYS 37 1HZ LYS 37 -3.174 -13.916 3.142 227 2HZ LYS 37 2HZ LYS 37 -2.089 -13.069 2.272 228 H PHE 38 H PHE 38 -0.763 -6.656 6.640 229 HA PHE 38 HA PHE 38 0.465 -4.160 5.962 230 1HB PHE 38 1HB PHE 38 0.240 -6.032 8.371 231 2HB PHE 38 2HB PHE 38 1.338 -4.669 8.446 232 HD1 PHE 38 HD1 PHE 38 -2.171 -5.178 7.246 233 HD2 PHE 38 HD2 PHE 38 0.493 -2.902 9.641 234 HE1 PHE 38 HE1 PHE 38 -4.069 -3.688 7.940 235 HE2 PHE 38 HE2 PHE 38 -1.404 -1.411 10.334 236 HZ PHE 38 HZ PHE 38 -3.662 -1.822 9.476 237 H SER 39 H SER 39 2.401 -4.014 4.933 238 HA SER 39 HA SER 39 3.946 -6.276 4.500 239 1HB SER 39 1HB SER 39 4.240 -4.698 2.830 240 2HB SER 39 2HB SER 39 4.176 -3.344 3.942 241 HG SER 39 HG SER 39 6.327 -3.708 4.559 242 H ARG 40 H ARG 40 6.412 -6.361 5.035 243 HA ARG 40 HA ARG 40 6.509 -6.419 7.841 244 1HB ARG 40 1HB ARG 40 8.724 -7.433 7.525 245 2HB ARG 40 2HB ARG 40 7.623 -8.105 6.339 246 1HG ARG 40 1HG ARG 40 8.476 -6.491 4.628 247 2HG ARG 40 2HG ARG 40 9.572 -5.810 5.814 248 1HD ARG 40 1HD ARG 40 9.605 -8.767 5.055 249 2HD ARG 40 2HD ARG 40 10.582 -7.569 4.230 250 HE ARG 40 HE ARG 40 11.039 -8.643 6.907 251 1HH1 ARG 40 2HH2 ARG 40 11.626 -5.852 4.805 252 2HH1 ARG 40 1HH2 ARG 40 13.015 -5.319 5.692 253 1HH2 ARG 40 1HH1 ARG 40 13.742 -6.575 7.599 254 H ALA 41 H ALA 41 8.334 -5.419 9.157 255 HA ALA 41 HA ALA 41 8.491 -2.647 8.639 256 1HB ALA 41 1HB ALA 41 10.105 -4.346 10.583 257 2HB ALA 41 2HB ALA 41 9.791 -2.597 10.690 258 3HB ALA 41 3HB ALA 41 8.455 -3.755 10.895 259 H GLY 42 H GLY 42 9.975 -1.480 7.485 260 1HA GLY 42 1HA GLY 42 12.264 -0.940 7.220 261 2HA GLY 42 2HA GLY 42 12.668 -2.646 7.219 262 H LYS 43 H LYS 43 10.035 -2.969 5.456 263 HA LYS 43 HA LYS 43 11.438 -3.008 2.999 264 1HB LYS 43 1HB LYS 43 9.675 -4.628 3.651 265 2HB LYS 43 2HB LYS 43 8.477 -3.353 3.560 266 1HG LYS 43 1HG LYS 43 8.867 -3.038 1.177 267 2HG LYS 43 2HG LYS 43 10.283 -4.070 1.209 268 1HD LYS 43 1HD LYS 43 7.622 -5.204 2.102 269 2HD LYS 43 2HD LYS 43 7.935 -5.023 0.388 270 1HE LYS 43 1HE LYS 43 9.982 -6.385 2.171 271 2HE LYS 43 2HE LYS 43 8.594 -7.280 1.584 272 1HZ LYS 43 1HZ LYS 43 9.256 -6.696 -0.694 273 2HZ LYS 43 2HZ LYS 43 10.542 -5.857 -0.153 274 H ILE 44 H ILE 44 11.193 -1.693 1.141 275 HA ILE 44 HA ILE 44 10.857 1.036 1.843 276 HB ILE 44 HB ILE 44 11.327 -0.275 -0.838 277 1HG1 ILE 44 1HG1 ILE 44 13.119 -0.943 0.532 278 2HG1 ILE 44 2HG1 ILE 44 13.720 0.432 -0.375 279 1HG2 ILE 44 1HG2 ILE 44 11.538 2.599 0.082 280 2HG2 ILE 44 2HG2 ILE 44 12.307 1.980 -1.400 281 3HG2 ILE 44 3HG2 ILE 44 10.536 1.930 -1.229 282 1HD1 ILE 44 1HD1 ILE 44 12.861 0.331 2.536 283 2HD1 ILE 44 2HD1 ILE 44 14.413 0.868 1.854 284 3HD1 ILE 44 3HD1 ILE 44 12.961 1.878 1.660 285 H CYS 45 H CYS 45 9.001 2.173 1.914 286 HA CYS 45 HA CYS 45 6.689 1.009 0.599 287 1HB CYS 45 1HB CYS 45 5.386 2.599 1.927 288 2HB CYS 45 2HB CYS 45 6.389 1.555 2.914 289 H ARG 46 H ARG 46 9.004 3.692 0.483 290 HA ARG 46 HA ARG 46 7.619 4.667 -1.862 291 1HB ARG 46 1HB ARG 46 7.146 6.041 0.341 292 2HB ARG 46 2HB ARG 46 8.789 6.623 0.155 293 1HG ARG 46 1HG ARG 46 8.228 7.401 -2.174 294 2HG ARG 46 2HG ARG 46 6.577 6.862 -1.942 295 1HD ARG 46 1HD ARG 46 7.842 8.803 0.027 296 2HD ARG 46 2HD ARG 46 7.171 9.387 -1.482 297 HE ARG 46 HE ARG 46 4.977 8.466 -0.797 298 1HH1 ARG 46 2HH2 ARG 46 7.341 7.865 1.721 299 2HH1 ARG 46 1HH2 ARG 46 6.291 8.314 3.023 300 1HH2 ARG 46 1HH1 ARG 46 4.017 8.905 2.530 301 H ILE 47 H ILE 47 9.052 5.299 -3.526 302 HA ILE 47 HA ILE 47 11.879 5.017 -2.979 303 HB ILE 47 HB ILE 47 10.324 5.550 -5.513 304 1HG1 ILE 47 1HG1 ILE 47 11.620 3.089 -5.684 305 2HG1 ILE 47 2HG1 ILE 47 11.024 3.126 -4.036 306 1HG2 ILE 47 1HG2 ILE 47 12.367 5.229 -6.732 307 2HG2 ILE 47 2HG2 ILE 47 12.617 6.526 -5.539 308 3HG2 ILE 47 3HG2 ILE 47 13.269 4.899 -5.234 309 1HD1 ILE 47 1HD1 ILE 47 8.745 3.640 -4.819 310 2HD1 ILE 47 2HD1 ILE 47 9.324 3.734 -6.499 311 3HD1 ILE 47 3HD1 ILE 47 9.348 2.178 -5.634 312 HA PRO 48 HA PRO 48 12.359 9.269 -2.331 313 1HB PRO 48 1HB PRO 48 15.087 9.365 -2.212 314 2HB PRO 48 2HB PRO 48 14.084 8.908 -0.850 315 1HG PRO 48 1HG PRO 48 15.728 7.185 -2.601 316 2HG PRO 48 2HG PRO 48 15.075 6.833 -1.013 317 1HD PRO 48 1HD PRO 48 14.074 5.888 -3.530 318 2HD PRO 48 2HD PRO 48 13.355 5.632 -1.953 319 H ARG 49 H ARG 49 13.453 11.282 -3.223 320 HA ARG 49 HA ARG 49 14.751 10.665 -5.719 321 1HB ARG 49 1HB ARG 49 13.591 12.537 -6.900 322 2HB ARG 49 2HB ARG 49 12.460 11.294 -6.406 323 1HG ARG 49 1HG ARG 49 12.014 12.681 -4.291 324 2HG ARG 49 2HG ARG 49 12.969 13.961 -5.013 325 1HD ARG 49 1HD ARG 49 11.426 14.091 -6.938 326 2HD ARG 49 2HD ARG 49 10.520 12.711 -6.350 327 HE ARG 49 HE ARG 49 10.377 15.457 -5.334 328 1HH1 ARG 49 2HH2 ARG 49 9.836 12.060 -4.490 329 2HH1 ARG 49 1HH2 ARG 49 8.597 12.415 -3.334 330 1HH2 ARG 49 1HH1 ARG 49 7.997 14.700 -2.919 331 H GLY 50 H GLY 50 16.329 12.340 -6.349 332 1HA GLY 50 1HA GLY 50 17.930 13.852 -5.884 333 2HA GLY 50 2HA GLY 50 16.816 14.644 -4.788 334 H ASP 51 H ASP 51 17.351 14.639 -2.630 335 HA ASP 51 HA ASP 51 19.667 12.981 -2.048 336 1HB ASP 51 1HB ASP 51 20.086 14.728 -0.244 337 2HB ASP 51 2HB ASP 51 20.187 15.326 -1.888 338 H MET 52 H MET 52 16.456 12.744 -1.691 339 HA MET 52 HA MET 52 16.135 12.850 1.119 340 1HB MET 52 1HB MET 52 14.476 12.133 -1.306 341 2HB MET 52 2HB MET 52 13.906 11.539 0.241 342 1HG MET 52 1HG MET 52 12.848 13.678 -0.068 343 2HG MET 52 2HG MET 52 14.102 13.937 1.129 344 1HE MET 52 1HE MET 52 14.221 17.260 -0.901 345 2HE MET 52 2HE MET 52 12.789 16.290 -0.480 346 3HE MET 52 3HE MET 52 14.094 16.511 0.709 347 HA PRO 53 HA PRO 53 16.816 8.563 1.964 348 1HB PRO 53 1HB PRO 53 15.461 8.336 4.326 349 2HB PRO 53 2HB PRO 53 17.111 8.916 4.220 350 1HG PRO 53 1HG PRO 53 14.632 10.456 4.688 351 2HG PRO 53 2HG PRO 53 16.292 10.927 4.996 352 1HD PRO 53 1HD PRO 53 14.641 11.783 2.812 353 2HD PRO 53 2HD PRO 53 16.334 12.161 3.057 354 H ASP 54 H ASP 54 15.867 6.504 1.775 355 HA ASP 54 HA ASP 54 13.344 6.570 0.546 356 1HB ASP 54 1HB ASP 54 13.504 4.037 0.829 357 2HB ASP 54 2HB ASP 54 14.833 4.780 -0.039 358 H ASP 55 H ASP 55 11.279 6.101 1.472 359 HA ASP 55 HA ASP 55 11.187 6.179 4.329 360 1HB ASP 55 1HB ASP 55 9.595 7.410 2.733 361 2HB ASP 55 2HB ASP 55 8.889 5.852 2.348 362 H ARG 56 H ARG 56 10.170 4.454 5.640 363 HA ARG 56 HA ARG 56 10.298 1.907 4.240 364 1HB ARG 56 1HB ARG 56 11.594 2.698 6.890 365 2HB ARG 56 2HB ARG 56 11.399 1.025 6.409 366 1HG ARG 56 1HG ARG 56 12.814 1.316 4.464 367 2HG ARG 56 2HG ARG 56 12.785 3.062 4.615 368 1HD ARG 56 1HD ARG 56 14.050 2.931 6.748 369 2HD ARG 56 2HD ARG 56 14.010 1.180 6.691 370 HE ARG 56 HE ARG 56 15.138 2.052 4.238 371 1HH1 ARG 56 2HH2 ARG 56 15.950 2.143 7.686 372 2HH1 ARG 56 1HH2 ARG 56 17.660 2.174 7.410 373 1HH2 ARG 56 1HH1 ARG 56 18.487 2.115 5.160 374 H CYS 57 H CYS 57 8.944 0.202 5.137 375 HA CYS 57 HA CYS 57 6.590 1.085 6.348 376 1HB CYS 57 1HB CYS 57 7.775 -1.550 5.630 377 2HB CYS 57 2HB CYS 57 6.468 -1.550 6.798 378 H THR 58 H THR 58 5.955 1.129 8.546 379 HA THR 58 HA THR 58 7.906 0.638 10.579 380 HB THR 58 HB THR 58 5.518 0.839 11.882 381 HG1 THR 58 HG1 THR 58 4.131 2.066 10.414 382 1HG2 THR 58 1HG2 THR 58 5.735 3.306 11.777 383 2HG2 THR 58 2HG2 THR 58 7.348 2.575 11.950 384 3HG2 THR 58 3HG2 THR 58 6.804 3.168 10.361 385 H GLY 59 H GLY 59 5.454 -1.298 8.896 386 1HA GLY 59 1HA GLY 59 4.766 -3.429 9.231 387 2HA GLY 59 2HA GLY 59 6.011 -3.642 10.446 388 H GLN 60 H GLN 60 3.961 -0.818 10.816 389 HA GLN 60 HA GLN 60 2.201 -2.278 12.590 390 1HB GLN 60 1HB GLN 60 4.327 -1.175 13.752 391 2HB GLN 60 2HB GLN 60 3.404 0.306 13.590 392 1HG GLN 60 1HG GLN 60 1.477 -0.774 14.780 393 2HG GLN 60 2HG GLN 60 2.417 -2.243 14.955 394 1HE2 GLN 60 1HE2 GLN 60 4.389 -2.183 16.169 395 2HE2 GLN 60 2HE2 GLN 60 4.597 -1.063 17.472 396 H SER 61 H SER 61 2.074 -0.888 9.891 397 HA SER 61 HA SER 61 -0.334 0.491 10.417 398 1HB SER 61 1HB SER 61 1.235 2.329 10.911 399 2HB SER 61 2HB SER 61 2.051 2.085 9.380 400 HG SER 61 HG SER 61 0.665 3.641 8.779 401 H ALA 62 H ALA 62 -1.564 0.834 8.423 402 HA ALA 62 HA ALA 62 -0.631 -0.778 6.224 403 1HB ALA 62 1HB ALA 62 -3.160 0.854 6.687 404 2HB ALA 62 2HB ALA 62 -2.878 -0.217 5.294 405 3HB ALA 62 3HB ALA 62 -2.965 -0.897 6.938 406 H ASP 63 H ASP 63 -0.798 2.628 7.186 407 HA ASP 63 HA ASP 63 0.119 3.340 4.523 408 1HB ASP 63 1HB ASP 63 -1.693 4.745 5.303 409 2HB ASP 63 2HB ASP 63 -0.947 4.955 6.875 410 H CYS 64 H CYS 64 2.102 4.733 4.384 411 HA CYS 64 HA CYS 64 4.012 3.983 6.402 412 1HB CYS 64 1HB CYS 64 4.167 4.295 3.689 413 2HB CYS 64 2HB CYS 64 4.864 5.802 4.247 414 HA PRO 65 HA PRO 65 3.769 7.936 8.335 415 1HB PRO 65 1HB PRO 65 5.968 7.747 9.947 416 2HB PRO 65 2HB PRO 65 4.403 7.091 10.382 417 1HG PRO 65 1HG PRO 65 6.822 5.662 9.465 418 2HG PRO 65 2HG PRO 65 5.418 5.022 10.296 419 1HD PRO 65 1HD PRO 65 6.024 4.769 7.503 420 2HD PRO 65 2HD PRO 65 4.565 4.230 8.313 421 H ARG 66 H ARG 66 7.221 7.231 7.903 422 HA ARG 66 HA ARG 66 7.457 9.671 6.447 423 1HB ARG 66 1HB ARG 66 7.188 10.444 8.830 424 2HB ARG 66 2HB ARG 66 8.568 9.468 9.292 425 1HG ARG 66 1HG ARG 66 10.010 10.773 7.704 426 2HG ARG 66 2HG ARG 66 8.629 11.759 7.269 427 1HD ARG 66 1HD ARG 66 9.768 11.515 10.097 428 2HD ARG 66 2HD ARG 66 10.090 12.846 9.004 429 HE ARG 66 HE ARG 66 7.622 12.381 10.505 430 1HH1 ARG 66 2HH2 ARG 66 8.983 13.958 7.638 431 2HH1 ARG 66 1HH2 ARG 66 7.744 15.166 7.562 432 1HH2 ARG 66 1HH1 ARG 66 5.980 15.143 9.184 433 H TYR 67 H TYR 67 9.235 7.388 8.662 434 HA TYR 67 HA TYR 67 10.933 6.628 6.443 435 1HB TYR 67 1HB TYR 67 12.084 8.592 7.471 436 2HB TYR 67 2HB TYR 67 11.804 7.959 9.080 437 HD1 TYR 67 HD1 TYR 67 13.318 6.413 10.084 438 HD2 TYR 67 HD2 TYR 67 13.720 7.409 5.943 439 HE1 TYR 67 HE1 TYR 67 15.583 5.260 10.019 440 HE2 TYR 67 HE2 TYR 67 15.982 6.252 5.891 441 HH TYR 67 HH TYR 67 17.361 4.951 6.975 442 H HIS 68 H HIS 68 8.833 5.232 8.483 443 HA HIS 68 HA HIS 68 8.756 4.487 10.553 444 1HB HIS 68 1HB HIS 68 10.785 3.072 9.692 445 2HB HIS 68 2HB HIS 68 11.738 4.133 10.712 446 HD1 HIS 68 HD1 HIS 68 10.239 4.370 13.274 447 HD2 HIS 68 HD2 HIS 68 10.322 0.787 11.093 448 HE1 HIS 68 HE1 HIS 68 9.692 2.509 14.933 Start of MODEL 2 1 1H GLY 1 1H GLY 1 -20.617 0.668 -0.089 2 2H GLY 1 2H GLY 1 -19.652 -0.279 0.867 3 3H GLY 1 3H GLY 1 -21.037 -0.906 0.210 4 1HA GLY 1 1HA GLY 1 -22.419 0.151 1.622 5 2HA GLY 1 2HA GLY 1 -21.044 -0.236 2.639 6 H LYS 2 H LYS 2 -21.398 1.541 4.074 7 HA LYS 2 HA LYS 2 -21.155 4.191 2.872 8 1HB LYS 2 1HB LYS 2 -22.013 3.266 5.627 9 2HB LYS 2 2HB LYS 2 -21.786 4.949 5.195 10 1HG LYS 2 1HG LYS 2 -23.569 3.157 3.509 11 2HG LYS 2 2HG LYS 2 -24.184 3.892 4.976 12 1HD LYS 2 1HD LYS 2 -22.728 5.807 3.246 13 2HD LYS 2 2HD LYS 2 -24.123 5.096 2.458 14 1HE LYS 2 1HE LYS 2 -24.883 7.094 3.608 15 2HE LYS 2 2HE LYS 2 -25.524 5.715 4.479 16 1HZ LYS 2 1HZ LYS 2 -23.782 5.951 6.117 17 2HZ LYS 2 2HZ LYS 2 -23.023 7.112 5.263 18 H GLU 3 H GLU 3 -19.042 1.875 3.481 19 HA GLU 3 HA GLU 3 -17.028 3.826 3.928 20 1HB GLU 3 1HB GLU 3 -17.965 2.565 6.227 21 2HB GLU 3 2HB GLU 3 -16.584 1.577 5.798 22 1HG GLU 3 1HG GLU 3 -16.496 4.623 6.019 23 2HG GLU 3 2HG GLU 3 -16.030 3.535 7.312 24 H CYS 4 H CYS 4 -14.912 3.059 3.249 25 HA CYS 4 HA CYS 4 -15.028 0.410 1.998 26 1HB CYS 4 1HB CYS 4 -13.448 2.830 1.102 27 2HB CYS 4 2HB CYS 4 -13.380 1.240 0.370 28 H ASP 5 H ASP 5 -13.345 -1.039 2.596 29 HA ASP 5 HA ASP 5 -11.271 -0.052 4.293 30 1HB ASP 5 1HB ASP 5 -11.815 -2.724 2.930 31 2HB ASP 5 2HB ASP 5 -10.346 -2.440 3.843 32 H CYS 6 H CYS 6 -11.977 -0.488 0.877 33 HA CYS 6 HA CYS 6 -9.138 -0.281 0.212 34 1HB CYS 6 1HB CYS 6 -11.477 -1.082 -1.532 35 2HB CYS 6 2HB CYS 6 -9.806 -0.984 -2.050 36 H SER 7 H SER 7 -8.958 1.067 -2.055 37 HA SER 7 HA SER 7 -10.441 3.513 -1.652 38 1HB SER 7 1HB SER 7 -8.296 2.933 -3.736 39 2HB SER 7 2HB SER 7 -8.881 4.507 -3.239 40 HG SER 7 HG SER 7 -7.986 4.130 -1.114 41 H SER 8 H SER 8 -10.508 0.579 -3.500 42 HA SER 8 HA SER 8 -12.363 1.832 -5.363 43 1HB SER 8 1HB SER 8 -10.231 -0.240 -6.050 44 2HB SER 8 2HB SER 8 -11.471 0.316 -7.156 45 HG SER 8 HG SER 8 -9.486 1.474 -7.483 46 HA PRO 9 HA PRO 9 -14.788 -1.710 -4.367 47 1HB PRO 9 1HB PRO 9 -16.605 -1.633 -6.408 48 2HB PRO 9 2HB PRO 9 -16.756 -0.668 -4.952 49 1HG PRO 9 1HG PRO 9 -15.941 0.183 -7.664 50 2HG PRO 9 2HG PRO 9 -16.503 1.166 -6.327 51 1HD PRO 9 1HD PRO 9 -13.794 0.873 -7.222 52 2HD PRO 9 2HD PRO 9 -14.342 1.763 -5.816 53 H GLU 10 H GLU 10 -13.189 -1.336 -7.383 54 HA GLU 10 HA GLU 10 -13.745 -4.016 -8.161 55 1HB GLU 10 1HB GLU 10 -11.803 -1.954 -9.292 56 2HB GLU 10 2HB GLU 10 -12.170 -3.493 -10.047 57 1HG GLU 10 1HG GLU 10 -14.215 -1.304 -9.438 58 2HG GLU 10 2HG GLU 10 -13.516 -1.617 -11.014 59 H ASN 11 H ASN 11 -11.575 -2.498 -5.981 60 HA ASN 11 HA ASN 11 -9.329 -4.034 -6.198 61 1HB ASN 11 1HB ASN 11 -9.860 -2.090 -4.561 62 2HB ASN 11 2HB ASN 11 -10.659 -3.278 -3.550 63 1HD2 ASN 11 1HD2 ASN 11 -8.006 -1.586 -3.682 64 2HD2 ASN 11 2HD2 ASN 11 -6.804 -2.672 -3.071 65 HA PRO 12 HA PRO 12 -11.182 -7.918 -5.361 66 1HB PRO 12 1HB PRO 12 -8.968 -9.500 -5.612 67 2HB PRO 12 2HB PRO 12 -9.907 -8.942 -6.982 68 1HG PRO 12 1HG PRO 12 -7.270 -8.001 -6.037 69 2HG PRO 12 2HG PRO 12 -8.019 -7.773 -7.604 70 1HD PRO 12 1HD PRO 12 -7.802 -5.829 -5.507 71 2HD PRO 12 2HD PRO 12 -8.652 -5.639 -7.026 72 H CYS 13 H CYS 13 -8.981 -6.369 -3.379 73 HA CYS 13 HA CYS 13 -8.998 -8.316 -1.322 74 1HB CYS 13 1HB CYS 13 -8.597 -5.330 -1.068 75 2HB CYS 13 2HB CYS 13 -8.139 -6.558 0.095 76 H CYS 14 H CYS 14 -11.223 -5.899 -2.603 77 HA CYS 14 HA CYS 14 -12.864 -6.163 -0.189 78 1HB CYS 14 1HB CYS 14 -12.526 -3.857 -2.102 79 2HB CYS 14 2HB CYS 14 -13.908 -3.984 -1.032 80 H ASP 15 H ASP 15 -15.078 -6.795 -0.513 81 HA ASP 15 HA ASP 15 -15.931 -7.536 -3.090 82 1HB ASP 15 1HB ASP 15 -16.852 -8.395 -0.880 83 2HB ASP 15 2HB ASP 15 -17.605 -6.832 -0.634 84 H ALA 16 H ALA 16 -17.615 -6.386 -4.382 85 HA ALA 16 HA ALA 16 -16.956 -3.630 -4.518 86 1HB ALA 16 1HB ALA 16 -19.011 -5.312 -6.010 87 2HB ALA 16 2HB ALA 16 -18.483 -3.676 -6.471 88 3HB ALA 16 3HB ALA 16 -17.325 -5.027 -6.507 89 H ALA 17 H ALA 17 -19.613 -5.559 -3.144 90 HA ALA 17 HA ALA 17 -21.497 -3.426 -3.243 91 1HB ALA 17 1HB ALA 17 -22.941 -5.002 -2.078 92 2HB ALA 17 2HB ALA 17 -22.052 -5.866 -3.354 93 3HB ALA 17 3HB ALA 17 -21.546 -6.023 -1.654 94 H THR 18 H THR 18 -19.408 -4.942 -0.711 95 HA THR 18 HA THR 18 -20.327 -3.033 1.257 96 HB THR 18 HB THR 18 -18.852 -4.359 2.738 97 HG1 THR 18 HG1 THR 18 -17.429 -5.884 1.681 98 1HG2 THR 18 1HG2 THR 18 -19.860 -6.516 2.545 99 2HG2 THR 18 2HG2 THR 18 -21.066 -5.435 1.807 100 3HG2 THR 18 3HG2 THR 18 -19.980 -6.393 0.773 101 H CYS 19 H CYS 19 -17.668 -3.404 -1.049 102 HA CYS 19 HA CYS 19 -15.966 -2.096 -1.534 103 1HB CYS 19 1HB CYS 19 -17.686 -0.234 -0.952 104 2HB CYS 19 2HB CYS 19 -16.750 -0.044 0.517 105 H LYS 20 H LYS 20 -16.244 -4.065 0.838 106 HA LYS 20 HA LYS 20 -13.962 -3.117 2.406 107 1HB LYS 20 1HB LYS 20 -16.710 -3.822 3.395 108 2HB LYS 20 2HB LYS 20 -15.318 -4.181 4.399 109 1HG LYS 20 1HG LYS 20 -14.578 -1.797 4.232 110 2HG LYS 20 2HG LYS 20 -15.964 -1.435 3.221 111 1HD LYS 20 1HD LYS 20 -16.239 -2.604 6.025 112 2HD LYS 20 2HD LYS 20 -16.208 -0.879 5.722 113 1HE LYS 20 1HE LYS 20 -18.144 -1.284 4.045 114 2HE LYS 20 2HE LYS 20 -18.262 -2.896 4.719 115 1HZ LYS 20 1HZ LYS 20 -18.600 -1.869 6.923 116 2HZ LYS 20 2HZ LYS 20 -18.529 -0.378 6.274 117 H LEU 21 H LEU 21 -13.183 -5.074 3.888 118 HA LEU 21 HA LEU 21 -12.090 -6.640 1.862 119 1HB LEU 21 1HB LEU 21 -11.974 -6.992 4.861 120 2HB LEU 21 2HB LEU 21 -10.932 -7.794 3.702 121 HG LEU 21 HG LEU 21 -11.075 -4.782 3.899 122 1HD1 LEU 21 1HD1 LEU 21 -9.080 -4.867 5.340 123 2HD1 LEU 21 2HD1 LEU 21 -10.511 -5.585 6.119 124 3HD1 LEU 21 3HD1 LEU 21 -9.243 -6.637 5.445 125 1HD2 LEU 21 1HD2 LEU 21 -8.855 -4.888 2.863 126 2HD2 LEU 21 2HD2 LEU 21 -8.960 -6.664 2.815 127 3HD2 LEU 21 3HD2 LEU 21 -10.091 -5.679 1.855 128 H ARG 22 H ARG 22 -12.791 -8.537 0.890 129 HA ARG 22 HA ARG 22 -14.611 -10.215 2.262 130 1HB ARG 22 1HB ARG 22 -12.669 -10.971 0.024 131 2HB ARG 22 2HB ARG 22 -14.132 -11.827 0.467 132 1HG ARG 22 1HG ARG 22 -15.356 -10.505 -0.906 133 2HG ARG 22 2HG ARG 22 -14.854 -9.079 -0.020 134 1HD ARG 22 1HD ARG 22 -14.194 -8.834 -2.372 135 2HD ARG 22 2HD ARG 22 -12.750 -8.980 -1.389 136 HE ARG 22 HE ARG 22 -12.936 -11.523 -2.028 137 1HH1 ARG 22 2HH2 ARG 22 -13.146 -8.716 -4.134 138 2HH1 ARG 22 1HH2 ARG 22 -13.305 -9.640 -5.592 139 1HH2 ARG 22 1HH1 ARG 22 -13.100 -12.030 -5.474 140 HA PRO 23 HA PRO 23 -11.146 -13.114 2.226 141 1HB PRO 23 1HB PRO 23 -8.532 -12.553 1.661 142 2HB PRO 23 2HB PRO 23 -9.727 -12.893 0.427 143 1HG PRO 23 1HG PRO 23 -8.544 -10.295 1.196 144 2HG PRO 23 2HG PRO 23 -9.394 -10.722 -0.277 145 1HD PRO 23 1HD PRO 23 -10.435 -9.213 1.930 146 2HD PRO 23 2HD PRO 23 -11.318 -9.739 0.511 147 H GLY 24 H GLY 24 -8.989 -14.098 3.360 148 1HA GLY 24 1HA GLY 24 -8.806 -13.086 6.013 149 2HA GLY 24 2HA GLY 24 -7.727 -14.220 5.225 150 H ALA 25 H ALA 25 -8.621 -10.693 5.135 151 HA ALA 25 HA ALA 25 -5.810 -10.158 4.452 152 1HB ALA 25 1HB ALA 25 -6.964 -8.106 3.262 153 2HB ALA 25 2HB ALA 25 -6.917 -9.692 2.456 154 3HB ALA 25 3HB ALA 25 -8.400 -9.155 3.281 155 H GLN 26 H GLN 26 -5.074 -7.939 5.113 156 HA GLN 26 HA GLN 26 -6.343 -7.318 7.657 157 1HB GLN 26 1HB GLN 26 -3.503 -7.035 6.630 158 2HB GLN 26 2HB GLN 26 -4.041 -6.113 8.020 159 1HG GLN 26 1HG GLN 26 -4.435 -9.128 7.864 160 2HG GLN 26 2HG GLN 26 -2.942 -8.433 8.459 161 1HE2 GLN 26 1HE2 GLN 26 -3.151 -6.764 10.174 162 2HE2 GLN 26 2HE2 GLN 26 -4.330 -6.999 11.420 163 H CYS 27 H CYS 27 -5.209 -5.983 4.538 164 HA CYS 27 HA CYS 27 -6.841 -3.646 5.070 165 1HB CYS 27 1HB CYS 27 -5.039 -2.165 4.128 166 2HB CYS 27 2HB CYS 27 -4.797 -2.746 5.764 167 H GLY 28 H GLY 28 -7.006 -2.346 2.863 168 1HA GLY 28 1HA GLY 28 -6.900 -4.233 0.604 169 2HA GLY 28 2HA GLY 28 -7.855 -2.768 0.695 170 H GLU 29 H GLU 29 -6.032 -0.830 1.572 171 HA GLU 29 HA GLU 29 -4.017 -0.871 -0.497 172 1HB GLU 29 1HB GLU 29 -6.311 1.135 -0.409 173 2HB GLU 29 2HB GLU 29 -4.874 1.341 -1.390 174 1HG GLU 29 1HG GLU 29 -5.402 -0.975 -2.412 175 2HG GLU 29 2HG GLU 29 -6.957 -0.874 -1.610 176 H GLY 30 H GLY 30 -2.865 1.499 -0.436 177 1HA GLY 30 1HA GLY 30 -2.185 3.072 1.405 178 2HA GLY 30 2HA GLY 30 -2.144 1.649 2.428 179 H LEU 31 H LEU 31 0.113 3.424 1.793 180 HA LEU 31 HA LEU 31 1.575 2.449 -0.395 181 1HB LEU 31 1HB LEU 31 2.393 4.050 2.031 182 2HB LEU 31 2HB LEU 31 3.443 3.730 0.664 183 HG LEU 31 HG LEU 31 0.771 5.098 0.324 184 1HD1 LEU 31 1HD1 LEU 31 3.435 6.405 0.935 185 2HD1 LEU 31 2HD1 LEU 31 1.967 7.255 0.396 186 3HD1 LEU 31 3HD1 LEU 31 1.982 6.409 1.962 187 1HD2 LEU 31 1HD2 LEU 31 3.286 4.985 -1.359 188 2HD2 LEU 31 2HD2 LEU 31 1.708 4.247 -1.720 189 3HD2 LEU 31 3HD2 LEU 31 1.878 6.019 -1.704 190 H CYS 32 H CYS 32 1.147 1.345 2.922 191 HA CYS 32 HA CYS 32 3.495 -0.376 2.611 192 1HB CYS 32 1HB CYS 32 3.514 1.223 4.516 193 2HB CYS 32 2HB CYS 32 2.085 0.439 5.160 194 H CYS 33 H CYS 33 0.391 -0.455 1.805 195 HA CYS 33 HA CYS 33 -0.172 -3.034 3.047 196 1HB CYS 33 1HB CYS 33 -1.918 -1.275 3.122 197 2HB CYS 33 2HB CYS 33 -1.972 -1.273 1.370 198 H GLU 34 H GLU 34 0.567 -4.789 1.897 199 HA GLU 34 HA GLU 34 0.086 -4.693 -0.966 200 1HB GLU 34 1HB GLU 34 2.638 -5.674 0.381 201 2HB GLU 34 2HB GLU 34 2.235 -6.024 -1.288 202 1HG GLU 34 1HG GLU 34 1.994 -3.480 -1.636 203 2HG GLU 34 2HG GLU 34 2.698 -3.279 -0.045 204 H GLN 35 H GLN 35 -0.569 -6.711 -1.889 205 HA GLN 35 HA GLN 35 -1.615 -8.612 -1.896 206 1HB GLN 35 1HB GLN 35 0.765 -9.178 -0.663 207 2HB GLN 35 2HB GLN 35 -0.354 -9.731 0.567 208 1HG GLN 35 1HG GLN 35 -0.456 -10.571 -2.369 209 2HG GLN 35 2HG GLN 35 0.266 -11.526 -1.089 210 1HE2 GLN 35 1HE2 GLN 35 -1.064 -12.239 0.672 211 2HE2 GLN 35 2HE2 GLN 35 -2.753 -12.549 0.439 212 H CYS 36 H CYS 36 -2.746 -6.366 -0.390 213 HA CYS 36 HA CYS 36 -4.501 -5.934 0.854 214 1HB CYS 36 1HB CYS 36 -5.101 -8.876 1.101 215 2HB CYS 36 2HB CYS 36 -6.217 -7.527 1.175 216 H LYS 37 H LYS 37 -1.759 -6.617 1.964 217 HA LYS 37 HA LYS 37 -2.565 -7.187 4.706 218 1HB LYS 37 1HB LYS 37 -0.655 -8.846 3.060 219 2HB LYS 37 2HB LYS 37 -0.513 -8.761 4.804 220 1HG LYS 37 1HG LYS 37 -2.867 -9.526 5.057 221 2HG LYS 37 2HG LYS 37 -3.060 -9.556 3.315 222 1HD LYS 37 1HD LYS 37 -1.235 -11.270 3.149 223 2HD LYS 37 2HD LYS 37 -1.064 -11.249 4.893 224 1HE LYS 37 1HE LYS 37 -3.424 -12.011 5.151 225 2HE LYS 37 2HE LYS 37 -3.634 -11.989 3.411 226 1HZ LYS 37 1HZ LYS 37 -3.071 -14.221 4.266 227 2HZ LYS 37 2HZ LYS 37 -1.937 -13.706 3.217 228 H PHE 38 H PHE 38 -0.636 -6.766 6.233 229 HA PHE 38 HA PHE 38 0.513 -4.258 5.438 230 1HB PHE 38 1HB PHE 38 0.466 -6.082 7.898 231 2HB PHE 38 2HB PHE 38 1.523 -4.684 7.873 232 HD1 PHE 38 HD1 PHE 38 -2.018 -5.261 6.813 233 HD2 PHE 38 HD2 PHE 38 0.680 -2.983 9.165 234 HE1 PHE 38 HE1 PHE 38 -3.915 -3.811 7.586 235 HE2 PHE 38 HE2 PHE 38 -1.217 -1.533 9.938 236 HZ PHE 38 HZ PHE 38 -3.492 -1.965 9.139 237 H SER 39 H SER 39 2.513 -3.955 4.574 238 HA SER 39 HA SER 39 4.056 -6.166 3.903 239 1HB SER 39 1HB SER 39 4.407 -4.415 2.435 240 2HB SER 39 2HB SER 39 4.295 -3.193 3.686 241 HG SER 39 HG SER 39 6.429 -3.628 4.341 242 H ARG 40 H ARG 40 6.516 -6.305 4.473 243 HA ARG 40 HA ARG 40 6.653 -6.539 7.276 244 1HB ARG 40 1HB ARG 40 8.670 -6.955 5.024 245 2HB ARG 40 2HB ARG 40 9.111 -7.190 6.704 246 1HG ARG 40 1HG ARG 40 7.302 -8.883 6.962 247 2HG ARG 40 2HG ARG 40 6.806 -8.626 5.301 248 1HD ARG 40 1HD ARG 40 9.041 -9.397 4.499 249 2HD ARG 40 2HD ARG 40 9.570 -9.619 6.154 250 HE ARG 40 HE ARG 40 7.737 -11.356 4.650 251 1HH1 ARG 40 2HH2 ARG 40 8.738 -10.377 7.903 252 2HH1 ARG 40 1HH2 ARG 40 8.373 -11.913 8.615 253 1HH2 ARG 40 1HH1 ARG 40 7.435 -13.645 7.247 254 H ALA 41 H ALA 41 8.330 -5.507 8.677 255 HA ALA 41 HA ALA 41 8.362 -2.713 8.216 256 1HB ALA 41 1HB ALA 41 9.873 -4.340 10.296 257 2HB ALA 41 2HB ALA 41 9.419 -2.621 10.391 258 3HB ALA 41 3HB ALA 41 8.160 -3.879 10.442 259 H GLY 42 H GLY 42 9.942 -1.404 7.364 260 1HA GLY 42 1HA GLY 42 12.208 -0.813 7.162 261 2HA GLY 42 2HA GLY 42 12.661 -2.507 7.160 262 H LYS 43 H LYS 43 10.085 -2.822 5.273 263 HA LYS 43 HA LYS 43 11.497 -2.688 2.831 264 1HB LYS 43 1HB LYS 43 9.660 -4.293 3.383 265 2HB LYS 43 2HB LYS 43 8.514 -2.968 3.304 266 1HG LYS 43 1HG LYS 43 9.624 -2.539 0.917 267 2HG LYS 43 2HG LYS 43 10.132 -4.209 1.067 268 1HD LYS 43 1HD LYS 43 8.051 -4.447 0.007 269 2HD LYS 43 2HD LYS 43 7.615 -4.681 1.687 270 1HE LYS 43 1HE LYS 43 5.999 -3.131 0.840 271 2HE LYS 43 2HE LYS 43 7.106 -2.156 1.788 272 1HZ LYS 43 1HZ LYS 43 8.095 -1.308 -0.147 273 2HZ LYS 43 2HZ LYS 43 7.565 -2.509 -1.108 274 H ILE 44 H ILE 44 11.763 -1.040 1.404 275 HA ILE 44 HA ILE 44 11.081 1.557 2.179 276 HB ILE 44 HB ILE 44 12.324 0.231 -0.158 277 1HG1 ILE 44 1HG1 ILE 44 14.008 2.063 0.277 278 2HG1 ILE 44 2HG1 ILE 44 13.036 2.557 1.648 279 1HG2 ILE 44 1HG2 ILE 44 11.088 2.988 -0.310 280 2HG2 ILE 44 2HG2 ILE 44 12.390 2.426 -1.387 281 3HG2 ILE 44 3HG2 ILE 44 10.815 1.597 -1.387 282 1HD1 ILE 44 1HD1 ILE 44 13.319 0.394 2.732 283 2HD1 ILE 44 2HD1 ILE 44 14.099 -0.280 1.282 284 3HD1 ILE 44 3HD1 ILE 44 14.925 0.977 2.233 285 H CYS 45 H CYS 45 9.204 2.663 2.048 286 HA CYS 45 HA CYS 45 7.037 1.367 0.644 287 1HB CYS 45 1HB CYS 45 5.589 2.890 1.819 288 2HB CYS 45 2HB CYS 45 6.690 2.114 2.941 289 H ARG 46 H ARG 46 9.206 4.195 0.479 290 HA ARG 46 HA ARG 46 7.894 5.037 -1.935 291 1HB ARG 46 1HB ARG 46 6.830 6.190 0.163 292 2HB ARG 46 2HB ARG 46 8.342 7.067 0.295 293 1HG ARG 46 1HG ARG 46 7.986 8.275 -1.676 294 2HG ARG 46 2HG ARG 46 7.013 7.013 -2.407 295 1HD ARG 46 1HD ARG 46 5.272 8.424 -1.876 296 2HD ARG 46 2HD ARG 46 5.385 7.642 -0.312 297 HE ARG 46 HE ARG 46 6.174 10.387 -0.950 298 1HH1 ARG 46 2HH2 ARG 46 6.058 7.874 1.516 299 2HH1 ARG 46 1HH2 ARG 46 7.082 8.720 2.627 300 1HH2 ARG 46 1HH1 ARG 46 7.590 11.032 2.163 301 H ILE 47 H ILE 47 9.269 6.457 -3.246 302 HA ILE 47 HA ILE 47 12.051 5.951 -2.625 303 HB ILE 47 HB ILE 47 10.803 7.115 -5.115 304 1HG1 ILE 47 1HG1 ILE 47 9.782 4.991 -4.823 305 2HG1 ILE 47 2HG1 ILE 47 11.043 4.788 -6.024 306 1HG2 ILE 47 1HG2 ILE 47 12.872 6.441 -6.203 307 2HG2 ILE 47 2HG2 ILE 47 13.205 7.559 -4.860 308 3HG2 ILE 47 3HG2 ILE 47 13.503 5.816 -4.660 309 1HD1 ILE 47 1HD1 ILE 47 11.247 2.925 -4.517 310 2HD1 ILE 47 2HD1 ILE 47 12.588 4.027 -4.116 311 3HD1 ILE 47 3HD1 ILE 47 11.135 3.982 -3.088 312 HA PRO 48 HA PRO 48 12.765 10.106 -1.467 313 1HB PRO 48 1HB PRO 48 15.494 10.012 -1.344 314 2HB PRO 48 2HB PRO 48 14.457 9.516 -0.022 315 1HG PRO 48 1HG PRO 48 15.993 7.831 -1.904 316 2HG PRO 48 2HG PRO 48 15.310 7.398 -0.349 317 1HD PRO 48 1HD PRO 48 14.260 6.724 -2.932 318 2HD PRO 48 2HD PRO 48 13.518 6.392 -1.380 319 H ARG 49 H ARG 49 12.929 12.055 -2.480 320 HA ARG 49 HA ARG 49 13.701 12.024 -5.171 321 1HB ARG 49 1HB ARG 49 12.155 13.717 -4.065 322 2HB ARG 49 2HB ARG 49 13.549 14.410 -3.261 323 1HG ARG 49 1HG ARG 49 14.557 14.584 -5.702 324 2HG ARG 49 2HG ARG 49 12.895 14.395 -6.224 325 1HD ARG 49 1HD ARG 49 12.242 16.351 -4.768 326 2HD ARG 49 2HD ARG 49 13.925 16.556 -4.321 327 HE ARG 49 HE ARG 49 13.764 16.513 -7.176 328 1HH1 ARG 49 2HH2 ARG 49 12.812 18.586 -4.463 329 2HH1 ARG 49 1HH2 ARG 49 12.898 20.047 -5.389 330 1HH2 ARG 49 1HH1 ARG 49 13.529 19.939 -7.698 331 H GLY 50 H GLY 50 15.849 10.932 -4.989 332 1HA GLY 50 1HA GLY 50 18.058 11.171 -5.377 333 2HA GLY 50 2HA GLY 50 17.886 12.906 -5.194 334 H ASP 51 H ASP 51 17.808 13.815 -2.908 335 HA ASP 51 HA ASP 51 20.077 12.451 -1.745 336 1HB ASP 51 1HB ASP 51 20.488 14.728 -0.684 337 2HB ASP 51 2HB ASP 51 20.555 14.707 -2.435 338 H MET 52 H MET 52 16.822 12.485 -1.269 339 HA MET 52 HA MET 52 16.789 13.037 1.535 340 1HB MET 52 1HB MET 52 14.827 12.204 -0.611 341 2HB MET 52 2HB MET 52 14.389 11.836 1.045 342 1HG MET 52 1HG MET 52 13.464 14.014 0.577 343 2HG MET 52 2HG MET 52 14.841 14.287 1.625 344 1HE MET 52 1HE MET 52 14.857 16.816 0.858 345 2HE MET 52 2HE MET 52 14.929 17.335 -0.843 346 3HE MET 52 3HE MET 52 13.484 16.497 -0.229 347 HA PRO 53 HA PRO 53 17.070 8.787 2.796 348 1HB PRO 53 1HB PRO 53 15.598 8.815 5.099 349 2HB PRO 53 2HB PRO 53 17.283 9.292 5.033 350 1HG PRO 53 1HG PRO 53 14.882 11.000 5.264 351 2HG PRO 53 2HG PRO 53 16.551 11.399 5.618 352 1HD PRO 53 1HD PRO 53 15.055 12.179 3.299 353 2HD PRO 53 2HD PRO 53 16.756 12.478 3.599 354 H ASP 54 H ASP 54 16.099 6.831 2.429 355 HA ASP 54 HA ASP 54 13.669 7.007 1.064 356 1HB ASP 54 1HB ASP 54 13.747 4.489 1.168 357 2HB ASP 54 2HB ASP 54 15.227 5.211 0.567 358 H ASP 55 H ASP 55 11.527 6.447 1.789 359 HA ASP 55 HA ASP 55 11.232 6.431 4.648 360 1HB ASP 55 1HB ASP 55 9.265 6.576 2.322 361 2HB ASP 55 2HB ASP 55 8.731 6.470 3.988 362 H ARG 56 H ARG 56 10.028 4.670 5.767 363 HA ARG 56 HA ARG 56 10.367 2.207 4.251 364 1HB ARG 56 1HB ARG 56 11.310 2.858 7.086 365 2HB ARG 56 2HB ARG 56 11.276 1.227 6.447 366 1HG ARG 56 1HG ARG 56 12.839 1.840 4.646 367 2HG ARG 56 2HG ARG 56 12.782 3.527 5.119 368 1HD ARG 56 1HD ARG 56 13.842 3.017 7.282 369 2HD ARG 56 2HD ARG 56 13.758 1.296 6.966 370 HE ARG 56 HE ARG 56 15.171 2.585 4.817 371 1HH1 ARG 56 2HH2 ARG 56 15.595 1.705 8.223 372 2HH1 ARG 56 1HH2 ARG 56 17.315 1.552 8.098 373 1HH2 ARG 56 1HH1 ARG 56 18.382 1.983 5.996 374 H CYS 57 H CYS 57 9.119 0.325 5.135 375 HA CYS 57 HA CYS 57 6.594 1.094 6.164 376 1HB CYS 57 1HB CYS 57 7.904 -1.426 5.302 377 2HB CYS 57 2HB CYS 57 6.592 -1.586 6.452 378 H THR 58 H THR 58 5.858 1.000 8.318 379 HA THR 58 HA THR 58 7.781 0.401 10.386 380 HB THR 58 HB THR 58 5.330 0.757 11.606 381 HG1 THR 58 HG1 THR 58 4.027 1.805 10.120 382 1HG2 THR 58 1HG2 THR 58 5.863 3.180 11.706 383 2HG2 THR 58 2HG2 THR 58 7.350 2.230 11.938 384 3HG2 THR 58 3HG2 THR 58 7.018 2.995 10.365 385 H GLY 59 H GLY 59 5.339 -1.315 8.540 386 1HA GLY 59 1HA GLY 59 4.610 -3.449 8.676 387 2HA GLY 59 2HA GLY 59 5.796 -3.768 9.926 388 H GLN 60 H GLN 60 3.914 -0.963 10.639 389 HA GLN 60 HA GLN 60 2.133 -2.598 12.269 390 1HB GLN 60 1HB GLN 60 3.700 -0.113 13.062 391 2HB GLN 60 2HB GLN 60 2.321 -0.677 13.984 392 1HG GLN 60 1HG GLN 60 3.417 -2.596 14.737 393 2HG GLN 60 2HG GLN 60 4.427 -2.716 13.309 394 1HE2 GLN 60 1HE2 GLN 60 6.284 -1.479 13.111 395 2HE2 GLN 60 2HE2 GLN 60 7.053 -0.702 14.454 396 H SER 61 H SER 61 2.110 -0.895 9.579 397 HA SER 61 HA SER 61 -0.363 0.431 10.108 398 1HB SER 61 1HB SER 61 0.472 2.665 9.308 399 2HB SER 61 2HB SER 61 1.123 2.190 10.865 400 HG SER 61 HG SER 61 2.425 2.300 8.314 401 H ALA 62 H ALA 62 -1.536 0.834 8.146 402 HA ALA 62 HA ALA 62 -0.520 -0.673 5.911 403 1HB ALA 62 1HB ALA 62 -2.837 -0.951 6.615 404 2HB ALA 62 2HB ALA 62 -3.137 0.794 6.432 405 3HB ALA 62 3HB ALA 62 -2.802 -0.207 4.999 406 H ASP 63 H ASP 63 -1.167 2.741 6.826 407 HA ASP 63 HA ASP 63 -0.146 3.628 4.306 408 1HB ASP 63 1HB ASP 63 -0.751 5.091 6.917 409 2HB ASP 63 2HB ASP 63 -0.219 5.897 5.456 410 H CYS 64 H CYS 64 1.950 4.804 4.120 411 HA CYS 64 HA CYS 64 3.925 3.948 6.016 412 1HB CYS 64 1HB CYS 64 4.198 4.168 3.470 413 2HB CYS 64 2HB CYS 64 4.350 5.891 3.753 414 HA PRO 65 HA PRO 65 3.642 7.753 8.270 415 1HB PRO 65 1HB PRO 65 5.636 7.237 10.066 416 2HB PRO 65 2HB PRO 65 3.975 6.730 10.305 417 1HG PRO 65 1HG PRO 65 6.316 5.100 9.529 418 2HG PRO 65 2HG PRO 65 4.777 4.571 10.178 419 1HD PRO 65 1HD PRO 65 5.634 4.412 7.445 420 2HD PRO 65 2HD PRO 65 4.054 3.990 8.075 421 H ARG 66 H ARG 66 6.997 6.654 8.080 422 HA ARG 66 HA ARG 66 7.691 8.619 6.243 423 1HB ARG 66 1HB ARG 66 7.287 9.714 8.780 424 2HB ARG 66 2HB ARG 66 9.013 9.406 8.788 425 1HG ARG 66 1HG ARG 66 7.527 10.955 6.612 426 2HG ARG 66 2HG ARG 66 8.444 11.689 7.913 427 1HD ARG 66 1HD ARG 66 9.613 9.779 5.830 428 2HD ARG 66 2HD ARG 66 9.753 11.525 5.769 429 HE ARG 66 HE ARG 66 10.730 10.939 8.281 430 1HH1 ARG 66 2HH2 ARG 66 11.542 9.836 5.014 431 2HH1 ARG 66 1HH2 ARG 66 13.142 9.333 5.447 432 1HH2 ARG 66 1HH1 ARG 66 13.934 9.741 7.674 433 H TYR 67 H TYR 67 8.812 6.897 9.242 434 HA TYR 67 HA TYR 67 10.719 5.415 7.686 435 1HB TYR 67 1HB TYR 67 11.619 7.823 8.461 436 2HB TYR 67 2HB TYR 67 11.665 7.106 10.060 437 HD1 TYR 67 HD1 TYR 67 13.397 5.566 10.690 438 HD2 TYR 67 HD2 TYR 67 13.079 6.908 6.639 439 HE1 TYR 67 HE1 TYR 67 15.690 4.594 10.179 440 HE2 TYR 67 HE2 TYR 67 15.372 5.930 6.142 441 HH TYR 67 HH TYR 67 17.044 4.794 6.898 442 H HIS 68 H HIS 68 11.907 3.796 9.111 443 HA HIS 68 HA HIS 68 9.853 2.680 10.773 444 1HB HIS 68 1HB HIS 68 10.994 1.305 9.114 445 2HB HIS 68 2HB HIS 68 12.543 1.618 9.870 446 HD1 HIS 68 HD1 HIS 68 9.920 1.084 12.390 447 HD2 HIS 68 HD2 HIS 68 12.520 -1.318 10.139 448 HE1 HIS 68 HE1 HIS 68 9.958 -1.196 13.535 Start of MODEL 3 1 1H GLY 1 1H GLY 1 -22.671 8.210 3.179 2 2H GLY 1 2H GLY 1 -23.907 7.631 4.117 3 3H GLY 1 3H GLY 1 -23.298 9.146 4.393 4 1HA GLY 1 1HA GLY 1 -21.220 8.282 5.085 5 2HA GLY 1 2HA GLY 1 -22.527 7.618 6.045 6 H LYS 2 H LYS 2 -20.281 6.975 3.323 7 HA LYS 2 HA LYS 2 -20.665 4.115 3.858 8 1HB LYS 2 1HB LYS 2 -20.390 5.473 1.161 9 2HB LYS 2 2HB LYS 2 -20.231 3.746 1.408 10 1HG LYS 2 1HG LYS 2 -22.544 3.726 2.445 11 2HG LYS 2 2HG LYS 2 -22.695 5.429 2.060 12 1HD LYS 2 1HD LYS 2 -22.015 3.397 -0.098 13 2HD LYS 2 2HD LYS 2 -23.677 3.681 0.376 14 1HE LYS 2 1HE LYS 2 -21.751 5.848 -0.591 15 2HE LYS 2 2HE LYS 2 -22.976 5.086 -1.585 16 1HZ LYS 2 1HZ LYS 2 -23.763 7.188 -0.623 17 2HZ LYS 2 2HZ LYS 2 -24.675 5.954 -0.076 18 H GLU 3 H GLU 3 -18.855 3.335 4.784 19 HA GLU 3 HA GLU 3 -16.383 4.722 4.125 20 1HB GLU 3 1HB GLU 3 -17.235 3.095 6.551 21 2HB GLU 3 2HB GLU 3 -15.562 3.535 6.271 22 1HG GLU 3 1HG GLU 3 -16.413 5.270 7.671 23 2HG GLU 3 2HG GLU 3 -16.370 5.979 6.068 24 H CYS 4 H CYS 4 -14.649 3.619 3.204 25 HA CYS 4 HA CYS 4 -15.200 0.805 2.600 26 1HB CYS 4 1HB CYS 4 -13.736 2.869 0.942 27 2HB CYS 4 2HB CYS 4 -13.819 1.160 0.561 28 H ASP 5 H ASP 5 -13.559 -0.685 3.114 29 HA ASP 5 HA ASP 5 -11.358 0.201 4.618 30 1HB ASP 5 1HB ASP 5 -12.103 -2.434 3.291 31 2HB ASP 5 2HB ASP 5 -10.578 -2.250 4.133 32 H CYS 6 H CYS 6 -12.087 -0.319 1.198 33 HA CYS 6 HA CYS 6 -9.245 -0.049 0.551 34 1HB CYS 6 1HB CYS 6 -11.485 -1.027 -1.230 35 2HB CYS 6 2HB CYS 6 -9.782 -0.957 -1.638 36 H SER 7 H SER 7 -8.909 1.316 -1.558 37 HA SER 7 HA SER 7 -10.437 3.708 -1.361 38 1HB SER 7 1HB SER 7 -8.441 2.991 -3.543 39 2HB SER 7 2HB SER 7 -8.910 4.593 -3.009 40 HG SER 7 HG SER 7 -7.906 4.131 -0.931 41 H SER 8 H SER 8 -10.543 0.704 -3.177 42 HA SER 8 HA SER 8 -12.393 1.938 -5.055 43 1HB SER 8 1HB SER 8 -10.102 0.034 -5.701 44 2HB SER 8 2HB SER 8 -11.387 0.411 -6.832 45 HG SER 8 HG SER 8 -9.519 2.289 -5.657 46 HA PRO 9 HA PRO 9 -14.650 -1.811 -4.330 47 1HB PRO 9 1HB PRO 9 -16.378 -1.723 -6.444 48 2HB PRO 9 2HB PRO 9 -16.667 -0.880 -4.935 49 1HG PRO 9 1HG PRO 9 -15.806 0.223 -7.538 50 2HG PRO 9 2HG PRO 9 -16.500 1.063 -6.166 51 1HD PRO 9 1HD PRO 9 -13.740 1.040 -6.948 52 2HD PRO 9 2HD PRO 9 -14.416 1.782 -5.511 53 H GLU 10 H GLU 10 -12.991 -1.098 -7.259 54 HA GLU 10 HA GLU 10 -13.224 -3.718 -8.269 55 1HB GLU 10 1HB GLU 10 -11.284 -1.456 -8.917 56 2HB GLU 10 2HB GLU 10 -11.373 -2.951 -9.824 57 1HG GLU 10 1HG GLU 10 -13.188 -2.231 -10.984 58 2HG GLU 10 2HG GLU 10 -14.051 -1.845 -9.508 59 H ASN 11 H ASN 11 -11.326 -2.229 -5.771 60 HA ASN 11 HA ASN 11 -9.041 -3.720 -5.832 61 1HB ASN 11 1HB ASN 11 -9.739 -1.823 -4.206 62 2HB ASN 11 2HB ASN 11 -10.602 -3.043 -3.290 63 1HD2 ASN 11 1HD2 ASN 11 -7.861 -1.345 -3.393 64 2HD2 ASN 11 2HD2 ASN 11 -6.737 -2.416 -2.623 65 HA PRO 12 HA PRO 12 -10.940 -7.620 -5.359 66 1HB PRO 12 1HB PRO 12 -8.720 -9.207 -5.507 67 2HB PRO 12 2HB PRO 12 -9.522 -8.547 -6.918 68 1HG PRO 12 1HG PRO 12 -6.981 -7.703 -5.667 69 2HG PRO 12 2HG PRO 12 -7.578 -7.360 -7.278 70 1HD PRO 12 1HD PRO 12 -7.550 -5.566 -5.041 71 2HD PRO 12 2HD PRO 12 -8.251 -5.263 -6.617 72 H CYS 13 H CYS 13 -8.883 -6.258 -3.090 73 HA CYS 13 HA CYS 13 -9.054 -8.379 -1.216 74 1HB CYS 13 1HB CYS 13 -8.561 -5.444 -0.684 75 2HB CYS 13 2HB CYS 13 -8.204 -6.784 0.387 76 H CYS 14 H CYS 14 -11.122 -5.759 -2.363 77 HA CYS 14 HA CYS 14 -12.800 -6.020 0.016 78 1HB CYS 14 1HB CYS 14 -12.297 -3.793 -1.918 79 2HB CYS 14 2HB CYS 14 -13.854 -3.881 -1.118 80 H ASP 15 H ASP 15 -14.956 -6.807 -0.243 81 HA ASP 15 HA ASP 15 -15.960 -7.642 -2.675 82 1HB ASP 15 1HB ASP 15 -16.997 -8.257 -0.540 83 2HB ASP 15 2HB ASP 15 -17.334 -6.580 -0.167 84 H ALA 16 H ALA 16 -17.093 -6.508 -4.333 85 HA ALA 16 HA ALA 16 -16.519 -3.756 -4.532 86 1HB ALA 16 1HB ALA 16 -17.788 -3.952 -6.657 87 2HB ALA 16 2HB ALA 16 -16.607 -5.271 -6.464 88 3HB ALA 16 3HB ALA 16 -18.337 -5.573 -6.167 89 H ALA 17 H ALA 17 -19.324 -5.659 -3.435 90 HA ALA 17 HA ALA 17 -21.191 -3.546 -3.782 91 1HB ALA 17 1HB ALA 17 -21.294 -6.122 -2.159 92 2HB ALA 17 2HB ALA 17 -22.689 -5.080 -2.530 93 3HB ALA 17 3HB ALA 17 -21.829 -5.918 -3.845 94 H THR 18 H THR 18 -19.616 -5.056 -0.866 95 HA THR 18 HA THR 18 -20.800 -2.960 0.762 96 HB THR 18 HB THR 18 -19.777 -4.477 2.594 97 HG1 THR 18 HG1 THR 18 -18.403 -5.964 1.704 98 1HG2 THR 18 1HG2 THR 18 -21.565 -5.881 0.539 99 2HG2 THR 18 2HG2 THR 18 -21.380 -6.328 2.252 100 3HG2 THR 18 3HG2 THR 18 -22.165 -4.792 1.814 101 H CYS 19 H CYS 19 -17.834 -3.596 -0.906 102 HA CYS 19 HA CYS 19 -16.175 -2.193 -1.242 103 1HB CYS 19 1HB CYS 19 -18.068 -0.456 -0.739 104 2HB CYS 19 2HB CYS 19 -17.195 -0.206 0.760 105 H LYS 20 H LYS 20 -16.292 -4.289 0.894 106 HA LYS 20 HA LYS 20 -14.316 -3.202 2.749 107 1HB LYS 20 1HB LYS 20 -16.974 -3.353 3.460 108 2HB LYS 20 2HB LYS 20 -16.355 -4.886 4.040 109 1HG LYS 20 1HG LYS 20 -14.689 -3.823 5.415 110 2HG LYS 20 2HG LYS 20 -14.880 -2.284 4.598 111 1HD LYS 20 1HD LYS 20 -17.249 -3.519 6.033 112 2HD LYS 20 2HD LYS 20 -16.021 -2.680 6.958 113 1HE LYS 20 1HE LYS 20 -17.269 -1.365 4.518 114 2HE LYS 20 2HE LYS 20 -18.091 -1.322 6.065 115 1HZ LYS 20 1HZ LYS 20 -15.311 -0.362 5.636 116 2HZ LYS 20 2HZ LYS 20 -16.616 0.608 5.736 117 H LEU 21 H LEU 21 -13.246 -5.025 4.026 118 HA LEU 21 HA LEU 21 -12.191 -6.687 2.039 119 1HB LEU 21 1HB LEU 21 -11.860 -6.829 5.040 120 2HB LEU 21 2HB LEU 21 -10.835 -7.608 3.852 121 HG LEU 21 HG LEU 21 -11.191 -4.617 3.835 122 1HD1 LEU 21 1HD1 LEU 21 -10.574 -5.214 6.129 123 2HD1 LEU 21 2HD1 LEU 21 -9.184 -6.141 5.517 124 3HD1 LEU 21 3HD1 LEU 21 -9.247 -4.377 5.288 125 1HD2 LEU 21 1HD2 LEU 21 -8.995 -4.640 2.780 126 2HD2 LEU 21 2HD2 LEU 21 -8.914 -6.410 2.950 127 3HD2 LEU 21 3HD2 LEU 21 -10.138 -5.674 1.888 128 H ARG 22 H ARG 22 -12.926 -8.601 1.227 129 HA ARG 22 HA ARG 22 -14.782 -10.159 2.664 130 1HB ARG 22 1HB ARG 22 -12.917 -11.091 0.430 131 2HB ARG 22 2HB ARG 22 -14.450 -11.810 0.886 132 1HG ARG 22 1HG ARG 22 -15.565 -10.402 -0.495 133 2HG ARG 22 2HG ARG 22 -14.912 -9.009 0.345 134 1HD ARG 22 1HD ARG 22 -14.333 -9.056 -2.114 135 2HD ARG 22 2HD ARG 22 -12.926 -8.982 -1.073 136 HE ARG 22 HE ARG 22 -12.298 -11.120 -1.798 137 1HH1 ARG 22 2HH2 ARG 22 -15.660 -10.520 -2.738 138 2HH1 ARG 22 1HH2 ARG 22 -15.810 -12.005 -3.618 139 1HH2 ARG 22 1HH1 ARG 22 -13.928 -13.483 -3.754 140 HA PRO 23 HA PRO 23 -11.260 -13.128 2.811 141 1HB PRO 23 1HB PRO 23 -8.654 -12.489 2.291 142 2HB PRO 23 2HB PRO 23 -9.791 -12.964 1.046 143 1HG PRO 23 1HG PRO 23 -8.747 -10.269 1.671 144 2HG PRO 23 2HG PRO 23 -9.528 -10.831 0.206 145 1HD PRO 23 1HD PRO 23 -10.706 -9.227 2.271 146 2HD PRO 23 2HD PRO 23 -11.517 -9.886 0.864 147 H GLY 24 H GLY 24 -9.207 -14.003 4.103 148 1HA GLY 24 1HA GLY 24 -9.200 -12.830 6.699 149 2HA GLY 24 2HA GLY 24 -8.104 -14.045 6.071 150 H ALA 25 H ALA 25 -8.858 -10.500 5.685 151 HA ALA 25 HA ALA 25 -6.008 -10.133 5.056 152 1HB ALA 25 1HB ALA 25 -8.523 -9.126 3.722 153 2HB ALA 25 2HB ALA 25 -7.020 -8.179 3.626 154 3HB ALA 25 3HB ALA 25 -7.066 -9.841 2.991 155 H GLN 26 H GLN 26 -5.285 -7.798 5.434 156 HA GLN 26 HA GLN 26 -6.569 -6.899 7.886 157 1HB GLN 26 1HB GLN 26 -3.730 -6.609 6.833 158 2HB GLN 26 2HB GLN 26 -4.317 -5.656 8.183 159 1HG GLN 26 1HG GLN 26 -4.945 -7.794 9.374 160 2HG GLN 26 2HG GLN 26 -4.258 -8.708 8.046 161 1HE2 GLN 26 1HE2 GLN 26 -1.984 -7.950 7.400 162 2HE2 GLN 26 2HE2 GLN 26 -0.848 -7.727 8.688 163 H CYS 27 H CYS 27 -5.286 -5.861 4.686 164 HA CYS 27 HA CYS 27 -6.857 -3.428 4.953 165 1HB CYS 27 1HB CYS 27 -4.981 -2.080 4.048 166 2HB CYS 27 2HB CYS 27 -4.742 -2.657 5.686 167 H GLY 28 H GLY 28 -6.753 -2.267 2.626 168 1HA GLY 28 1HA GLY 28 -6.493 -4.336 0.524 169 2HA GLY 28 2HA GLY 28 -7.697 -3.063 0.502 170 H GLU 29 H GLU 29 -6.203 -0.805 1.351 171 HA GLU 29 HA GLU 29 -4.503 -0.587 -1.012 172 1HB GLU 29 1HB GLU 29 -6.951 0.804 -0.327 173 2HB GLU 29 2HB GLU 29 -5.641 1.965 -0.394 174 1HG GLU 29 1HG GLU 29 -5.844 -0.088 -2.601 175 2HG GLU 29 2HG GLU 29 -6.983 1.245 -2.603 176 H GLY 30 H GLY 30 -3.101 1.563 -0.866 177 1HA GLY 30 1HA GLY 30 -1.869 2.940 0.694 178 2HA GLY 30 2HA GLY 30 -1.987 1.649 1.873 179 H LEU 31 H LEU 31 0.453 2.963 0.739 180 HA LEU 31 HA LEU 31 1.465 1.363 -1.357 181 1HB LEU 31 1HB LEU 31 2.729 3.366 0.511 182 2HB LEU 31 2HB LEU 31 3.607 2.568 -0.779 183 HG LEU 31 HG LEU 31 1.087 4.126 -1.344 184 1HD1 LEU 31 1HD1 LEU 31 3.901 5.236 -1.163 185 2HD1 LEU 31 2HD1 LEU 31 2.500 6.086 -1.859 186 3HD1 LEU 31 3HD1 LEU 31 2.513 5.660 -0.131 187 1HD2 LEU 31 1HD2 LEU 31 2.136 4.379 -3.574 188 2HD2 LEU 31 2HD2 LEU 31 3.479 3.345 -3.030 189 3HD2 LEU 31 3HD2 LEU 31 1.830 2.683 -3.129 190 H CYS 32 H CYS 32 1.345 1.054 2.141 191 HA CYS 32 HA CYS 32 3.528 -0.874 2.069 192 1HB CYS 32 1HB CYS 32 3.593 0.974 3.729 193 2HB CYS 32 2HB CYS 32 2.124 0.349 4.453 194 H CYS 33 H CYS 33 0.339 -0.861 1.370 195 HA CYS 33 HA CYS 33 -0.312 -3.245 2.897 196 1HB CYS 33 1HB CYS 33 -1.971 -1.403 2.642 197 2HB CYS 33 2HB CYS 33 -2.007 -1.707 0.917 198 H GLU 34 H GLU 34 0.562 -5.109 2.041 199 HA GLU 34 HA GLU 34 0.293 -5.407 -0.845 200 1HB GLU 34 1HB GLU 34 2.618 -6.381 0.872 201 2HB GLU 34 2HB GLU 34 2.414 -6.735 -0.832 202 1HG GLU 34 1HG GLU 34 2.460 -4.275 -1.337 203 2HG GLU 34 2HG GLU 34 2.695 -3.937 0.365 204 H GLN 35 H GLN 35 -0.536 -7.398 -1.556 205 HA GLN 35 HA GLN 35 -1.749 -9.193 -1.419 206 1HB GLN 35 1HB GLN 35 0.535 -10.011 -0.430 207 2HB GLN 35 2HB GLN 35 -0.302 -10.042 1.109 208 1HG GLN 35 1HG GLN 35 -0.506 -12.255 0.165 209 2HG GLN 35 2HG GLN 35 -2.086 -11.507 0.038 210 1HE2 GLN 35 1HE2 GLN 35 -3.027 -11.269 -1.878 211 2HE2 GLN 35 2HE2 GLN 35 -2.321 -11.641 -3.415 212 H CYS 36 H CYS 36 -2.713 -6.778 -0.095 213 HA CYS 36 HA CYS 36 -4.468 -6.156 1.064 214 1HB CYS 36 1HB CYS 36 -5.188 -9.054 1.499 215 2HB CYS 36 2HB CYS 36 -6.253 -7.664 1.549 216 H LYS 37 H LYS 37 -1.779 -6.896 2.279 217 HA LYS 37 HA LYS 37 -2.673 -7.043 5.048 218 1HB LYS 37 1HB LYS 37 -0.781 -8.981 3.712 219 2HB LYS 37 2HB LYS 37 -0.716 -8.675 5.436 220 1HG LYS 37 1HG LYS 37 -3.143 -9.281 5.629 221 2HG LYS 37 2HG LYS 37 -3.195 -9.602 3.907 222 1HD LYS 37 1HD LYS 37 -1.455 -11.377 4.181 223 2HD LYS 37 2HD LYS 37 -1.387 -11.050 5.901 224 1HE LYS 37 1HE LYS 37 -3.785 -11.686 6.136 225 2HE LYS 37 2HE LYS 37 -3.895 -11.960 4.408 226 1HZ LYS 37 1HZ LYS 37 -3.477 -14.026 5.664 227 2HZ LYS 37 2HZ LYS 37 -2.264 -13.737 4.618 228 H PHE 38 H PHE 38 -0.779 -6.480 6.562 229 HA PHE 38 HA PHE 38 0.502 -4.157 5.494 230 1HB PHE 38 1HB PHE 38 0.405 -5.703 8.135 231 2HB PHE 38 2HB PHE 38 1.505 -4.351 7.957 232 HD1 PHE 38 HD1 PHE 38 -2.097 -5.071 7.237 233 HD2 PHE 38 HD2 PHE 38 0.761 -2.349 8.799 234 HE1 PHE 38 HE1 PHE 38 -3.943 -3.487 7.855 235 HE2 PHE 38 HE2 PHE 38 -1.086 -0.765 9.416 236 HZ PHE 38 HZ PHE 38 -3.415 -1.353 8.936 237 H SER 39 H SER 39 2.435 -4.130 4.456 238 HA SER 39 HA SER 39 3.904 -6.449 4.124 239 1HB SER 39 1HB SER 39 4.266 -4.944 2.404 240 2HB SER 39 2HB SER 39 4.245 -3.549 3.466 241 HG SER 39 HG SER 39 6.379 -3.977 4.117 242 H ARG 40 H ARG 40 6.349 -6.632 4.679 243 HA ARG 40 HA ARG 40 6.538 -6.577 7.455 244 1HB ARG 40 1HB ARG 40 8.812 -7.464 7.101 245 2HB ARG 40 2HB ARG 40 7.704 -8.237 5.985 246 1HG ARG 40 1HG ARG 40 8.420 -6.750 4.158 247 2HG ARG 40 2HG ARG 40 9.410 -5.811 5.257 248 1HD ARG 40 1HD ARG 40 10.838 -7.812 5.701 249 2HD ARG 40 2HD ARG 40 9.835 -8.775 4.636 250 HE ARG 40 HE ARG 40 10.846 -7.759 2.772 251 1HH1 ARG 40 2HH2 ARG 40 11.578 -5.846 5.662 252 2HH1 ARG 40 1HH2 ARG 40 12.824 -4.924 4.888 253 1HH2 ARG 40 1HH1 ARG 40 13.295 -5.304 2.569 254 H ALA 41 H ALA 41 8.207 -5.416 8.775 255 HA ALA 41 HA ALA 41 8.438 -2.687 8.118 256 1HB ALA 41 1HB ALA 41 9.942 -4.372 10.161 257 2HB ALA 41 2HB ALA 41 9.808 -2.596 10.157 258 3HB ALA 41 3HB ALA 41 8.361 -3.599 10.424 259 H GLY 42 H GLY 42 10.026 -1.552 7.041 260 1HA GLY 42 1HA GLY 42 12.334 -1.132 6.782 261 2HA GLY 42 2HA GLY 42 12.654 -2.854 6.789 262 H LYS 43 H LYS 43 9.957 -2.901 5.000 263 HA LYS 43 HA LYS 43 11.351 -3.017 2.529 264 1HB LYS 43 1HB LYS 43 9.473 -4.503 3.096 265 2HB LYS 43 2HB LYS 43 8.384 -3.132 3.149 266 1HG LYS 43 1HG LYS 43 8.057 -3.935 0.961 267 2HG LYS 43 2HG LYS 43 9.212 -2.642 0.707 268 1HD LYS 43 1HD LYS 43 10.211 -4.380 -0.505 269 2HD LYS 43 2HD LYS 43 11.031 -4.531 1.036 270 1HE LYS 43 1HE LYS 43 9.230 -6.237 1.710 271 2HE LYS 43 2HE LYS 43 8.664 -6.188 0.053 272 1HZ LYS 43 1HZ LYS 43 10.814 -6.965 -0.693 273 2HZ LYS 43 2HZ LYS 43 11.458 -6.867 0.800 274 H ILE 44 H ILE 44 11.971 -1.314 1.323 275 HA ILE 44 HA ILE 44 11.162 1.294 1.851 276 HB ILE 44 HB ILE 44 12.668 -0.115 -0.288 277 1HG1 ILE 44 1HG1 ILE 44 14.276 1.809 0.359 278 2HG1 ILE 44 2HG1 ILE 44 13.192 2.085 1.709 279 1HG2 ILE 44 1HG2 ILE 44 12.952 2.093 -1.481 280 2HG2 ILE 44 2HG2 ILE 44 11.379 1.289 -1.698 281 3HG2 ILE 44 3HG2 ILE 44 11.527 2.669 -0.585 282 1HD1 ILE 44 1HD1 ILE 44 14.383 -0.653 1.082 283 2HD1 ILE 44 2HD1 ILE 44 15.140 0.514 2.194 284 3HD1 ILE 44 3HD1 ILE 44 13.533 -0.156 2.565 285 H CYS 45 H CYS 45 9.278 2.333 1.470 286 HA CYS 45 HA CYS 45 7.428 0.929 -0.308 287 1HB CYS 45 1HB CYS 45 5.697 2.284 1.025 288 2HB CYS 45 2HB CYS 45 6.443 0.883 1.770 289 H ARG 46 H ARG 46 9.413 3.721 0.103 290 HA ARG 46 HA ARG 46 8.232 4.797 -2.280 291 1HB ARG 46 1HB ARG 46 7.270 5.956 -0.110 292 2HB ARG 46 2HB ARG 46 8.843 6.720 -0.004 293 1HG ARG 46 1HG ARG 46 8.577 7.680 -2.267 294 2HG ARG 46 2HG ARG 46 7.059 6.831 -2.482 295 1HD ARG 46 1HD ARG 46 7.517 8.824 -0.215 296 2HD ARG 46 2HD ARG 46 6.882 9.302 -1.776 297 HE ARG 46 HE ARG 46 4.978 7.712 -1.372 298 1HH1 ARG 46 2HH2 ARG 46 7.016 7.858 1.465 299 2HH1 ARG 46 1HH2 ARG 46 5.725 8.187 2.573 300 1HH2 ARG 46 1HH1 ARG 46 3.462 8.066 1.758 301 H ILE 47 H ILE 47 9.803 5.854 -3.604 302 HA ILE 47 HA ILE 47 12.537 5.618 -2.673 303 HB ILE 47 HB ILE 47 11.546 6.550 -5.363 304 1HG1 ILE 47 1HG1 ILE 47 10.484 4.435 -5.011 305 2HG1 ILE 47 2HG1 ILE 47 11.835 4.190 -6.099 306 1HG2 ILE 47 1HG2 ILE 47 14.167 5.330 -4.454 307 2HG2 ILE 47 2HG2 ILE 47 13.737 5.746 -6.130 308 3HG2 ILE 47 3HG2 ILE 47 13.886 7.029 -4.906 309 1HD1 ILE 47 1HD1 ILE 47 11.851 2.404 -4.440 310 2HD1 ILE 47 2HD1 ILE 47 13.239 3.471 -4.118 311 3HD1 ILE 47 3HD1 ILE 47 11.778 3.584 -3.108 312 HA PRO 48 HA PRO 48 12.835 9.923 -1.877 313 1HB PRO 48 1HB PRO 48 15.537 10.045 -1.484 314 2HB PRO 48 2HB PRO 48 14.402 9.628 -0.216 315 1HG PRO 48 1HG PRO 48 16.225 7.858 -1.728 316 2HG PRO 48 2HG PRO 48 15.415 7.555 -0.205 317 1HD PRO 48 1HD PRO 48 14.680 6.517 -2.775 318 2HD PRO 48 2HD PRO 48 13.805 6.309 -1.272 319 H ARG 49 H ARG 49 14.044 11.898 -2.691 320 HA ARG 49 HA ARG 49 14.980 11.394 -5.362 321 1HB ARG 49 1HB ARG 49 13.398 13.177 -6.278 322 2HB ARG 49 2HB ARG 49 12.615 11.680 -5.810 323 1HG ARG 49 1HG ARG 49 11.823 12.637 -3.725 324 2HG ARG 49 2HG ARG 49 12.841 14.051 -3.908 325 1HD ARG 49 1HD ARG 49 11.543 14.762 -5.906 326 2HD ARG 49 2HD ARG 49 10.560 13.314 -5.807 327 HE ARG 49 HE ARG 49 10.429 14.630 -3.278 328 1HH1 ARG 49 2HH2 ARG 49 9.369 15.137 -6.621 329 2HH1 ARG 49 1HH2 ARG 49 8.007 16.109 -6.173 330 1HH2 ARG 49 1HH1 ARG 49 7.590 16.547 -3.854 331 H GLY 50 H GLY 50 16.173 12.335 -2.821 332 1HA GLY 50 1HA GLY 50 17.498 14.676 -3.723 333 2HA GLY 50 2HA GLY 50 16.285 15.090 -2.526 334 H ASP 51 H ASP 51 17.322 15.428 -0.601 335 HA ASP 51 HA ASP 51 19.540 13.675 0.015 336 1HB ASP 51 1HB ASP 51 19.516 16.304 0.200 337 2HB ASP 51 2HB ASP 51 18.609 16.042 1.677 338 H MET 52 H MET 52 16.341 13.384 0.248 339 HA MET 52 HA MET 52 16.051 13.009 3.066 340 1HB MET 52 1HB MET 52 14.297 12.606 0.599 341 2HB MET 52 2HB MET 52 13.761 12.022 2.162 342 1HG MET 52 1HG MET 52 14.666 14.905 1.748 343 2HG MET 52 2HG MET 52 13.008 14.408 1.477 344 1HE MET 52 1HE MET 52 14.573 16.446 3.705 345 2HE MET 52 2HE MET 52 14.727 15.708 5.317 346 3HE MET 52 3HE MET 52 15.790 15.179 3.990 347 HA PRO 53 HA PRO 53 16.880 8.731 3.111 348 1HB PRO 53 1HB PRO 53 15.339 7.868 5.197 349 2HB PRO 53 2HB PRO 53 16.890 8.654 5.413 350 1HG PRO 53 1HG PRO 53 14.180 9.756 5.839 351 2HG PRO 53 2HG PRO 53 15.715 10.353 6.438 352 1HD PRO 53 1HD PRO 53 14.189 11.424 4.258 353 2HD PRO 53 2HD PRO 53 15.776 11.948 4.783 354 H ASP 54 H ASP 54 16.139 6.534 2.698 355 HA ASP 54 HA ASP 54 13.928 6.512 0.998 356 1HB ASP 54 1HB ASP 54 14.141 3.979 1.280 357 2HB ASP 54 2HB ASP 54 15.584 4.801 0.722 358 H ASP 55 H ASP 55 11.737 6.347 1.538 359 HA ASP 55 HA ASP 55 11.027 6.218 4.266 360 1HB ASP 55 1HB ASP 55 9.859 7.310 2.089 361 2HB ASP 55 2HB ASP 55 9.017 5.773 2.063 362 H ARG 56 H ARG 56 10.451 4.354 5.434 363 HA ARG 56 HA ARG 56 10.461 1.915 3.850 364 1HB ARG 56 1HB ARG 56 11.290 2.428 6.748 365 2HB ARG 56 2HB ARG 56 11.198 0.824 6.048 366 1HG ARG 56 1HG ARG 56 12.980 1.246 4.520 367 2HG ARG 56 2HG ARG 56 12.831 2.986 4.679 368 1HD ARG 56 1HD ARG 56 13.575 2.766 7.104 369 2HD ARG 56 2HD ARG 56 13.855 1.060 6.819 370 HE ARG 56 HE ARG 56 15.317 2.152 4.799 371 1HH1 ARG 56 2HH2 ARG 56 15.346 2.558 8.310 372 2HH1 ARG 56 1HH2 ARG 56 16.795 3.505 8.321 373 1HH2 ARG 56 1HH1 ARG 56 18.053 3.706 6.280 374 H CYS 57 H CYS 57 8.985 0.142 4.553 375 HA CYS 57 HA CYS 57 6.536 0.917 5.657 376 1HB CYS 57 1HB CYS 57 7.874 -1.660 4.996 377 2HB CYS 57 2HB CYS 57 6.521 -1.720 6.109 378 H THR 58 H THR 58 5.906 1.142 7.807 379 HA THR 58 HA THR 58 7.818 0.644 9.896 380 HB THR 58 HB THR 58 5.673 1.331 11.256 381 HG1 THR 58 HG1 THR 58 4.295 0.754 9.359 382 1HG2 THR 58 1HG2 THR 58 6.784 3.178 9.076 383 2HG2 THR 58 2HG2 THR 58 5.800 3.718 10.458 384 3HG2 THR 58 3HG2 THR 58 7.416 3.024 10.732 385 H GLY 59 H GLY 59 5.135 -1.092 8.358 386 1HA GLY 59 1HA GLY 59 4.632 -3.333 8.725 387 2HA GLY 59 2HA GLY 59 5.491 -3.297 10.252 388 H GLN 60 H GLN 60 4.165 -0.619 10.971 389 HA GLN 60 HA GLN 60 1.703 -1.859 11.888 390 1HB GLN 60 1HB GLN 60 3.482 0.339 12.965 391 2HB GLN 60 2HB GLN 60 1.804 0.267 13.468 392 1HG GLN 60 1HG GLN 60 2.122 -2.091 14.224 393 2HG GLN 60 2HG GLN 60 3.791 -2.043 13.698 394 1HE2 GLN 60 1HE2 GLN 60 1.422 -0.599 15.873 395 2HE2 GLN 60 2HE2 GLN 60 2.522 -0.069 17.101 396 H SER 61 H SER 61 2.342 -0.482 9.177 397 HA SER 61 HA SER 61 0.105 1.357 9.292 398 1HB SER 61 1HB SER 61 2.711 2.047 7.871 399 2HB SER 61 2HB SER 61 1.302 3.075 8.040 400 HG SER 61 HG SER 61 3.401 2.697 9.786 401 H ALA 62 H ALA 62 -1.238 1.188 7.472 402 HA ALA 62 HA ALA 62 -0.490 -0.663 5.402 403 1HB ALA 62 1HB ALA 62 -2.898 1.164 5.773 404 2HB ALA 62 2HB ALA 62 -2.740 -0.088 4.518 405 3HB ALA 62 3HB ALA 62 -2.795 -0.552 6.236 406 H ASP 63 H ASP 63 -0.421 2.823 6.023 407 HA ASP 63 HA ASP 63 0.137 3.321 3.236 408 1HB ASP 63 1HB ASP 63 -1.323 4.925 4.345 409 2HB ASP 63 2HB ASP 63 -0.201 5.116 5.677 410 H CYS 64 H CYS 64 2.210 4.427 2.618 411 HA CYS 64 HA CYS 64 4.423 3.893 4.335 412 1HB CYS 64 1HB CYS 64 4.421 3.913 1.787 413 2HB CYS 64 2HB CYS 64 4.407 5.662 1.891 414 HA PRO 65 HA PRO 65 3.574 7.600 6.529 415 1HB PRO 65 1HB PRO 65 5.384 7.255 8.548 416 2HB PRO 65 2HB PRO 65 3.783 6.542 8.564 417 1HG PRO 65 1HG PRO 65 6.387 5.240 8.048 418 2HG PRO 65 2HG PRO 65 4.858 4.504 8.485 419 1HD PRO 65 1HD PRO 65 6.053 4.559 5.878 420 2HD PRO 65 2HD PRO 65 4.473 3.925 6.294 421 H ARG 66 H ARG 66 7.058 7.008 6.850 422 HA ARG 66 HA ARG 66 7.598 9.497 5.626 423 1HB ARG 66 1HB ARG 66 6.547 9.819 8.116 424 2HB ARG 66 2HB ARG 66 8.218 9.552 8.572 425 1HG ARG 66 1HG ARG 66 7.319 11.626 6.517 426 2HG ARG 66 2HG ARG 66 7.627 11.988 8.203 427 1HD ARG 66 1HD ARG 66 9.989 10.968 7.832 428 2HD ARG 66 2HD ARG 66 9.630 11.023 6.117 429 HE ARG 66 HE ARG 66 9.026 13.590 7.175 430 1HH1 ARG 66 2HH2 ARG 66 11.863 11.538 6.630 431 2HH1 ARG 66 1HH2 ARG 66 12.964 12.872 6.539 432 1HH2 ARG 66 1HH1 ARG 66 12.120 15.107 6.743 433 H TYR 67 H TYR 67 8.709 7.342 8.352 434 HA TYR 67 HA TYR 67 10.819 6.315 6.750 435 1HB TYR 67 1HB TYR 67 11.721 8.574 7.465 436 2HB TYR 67 2HB TYR 67 11.345 8.197 9.134 437 HD1 TYR 67 HD1 TYR 67 13.099 7.507 10.482 438 HD2 TYR 67 HD2 TYR 67 13.284 6.695 6.285 439 HE1 TYR 67 HE1 TYR 67 15.417 6.504 10.771 440 HE2 TYR 67 HE2 TYR 67 15.601 5.694 6.588 441 HH TYR 67 HH TYR 67 17.150 5.670 9.786 442 H HIS 68 H HIS 68 11.998 4.572 7.862 443 HA HIS 68 HA HIS 68 12.266 2.944 9.307 444 1HB HIS 68 1HB HIS 68 12.375 5.051 10.873 445 2HB HIS 68 2HB HIS 68 10.848 4.449 11.486 446 HD1 HIS 68 HD1 HIS 68 11.086 1.609 12.019 447 HD2 HIS 68 HD2 HIS 68 14.441 4.103 12.364 448 HE1 HIS 68 HE1 HIS 68 12.741 0.377 13.519 Start of MODEL 4 1 1H GLY 1 1H GLY 1 -20.268 0.185 -0.988 2 2H GLY 1 2H GLY 1 -19.763 -0.739 0.290 3 3H GLY 1 3H GLY 1 -20.966 -1.290 -0.706 4 1HA GLY 1 1HA GLY 1 -22.545 0.063 0.129 5 2HA GLY 1 2HA GLY 1 -21.593 -0.342 1.543 6 H LYS 2 H LYS 2 -22.045 1.602 2.682 7 HA LYS 2 HA LYS 2 -21.213 4.070 1.355 8 1HB LYS 2 1HB LYS 2 -22.920 3.546 3.804 9 2HB LYS 2 2HB LYS 2 -22.407 5.144 3.301 10 1HG LYS 2 1HG LYS 2 -23.750 3.333 1.280 11 2HG LYS 2 2HG LYS 2 -24.737 4.148 2.476 12 1HD LYS 2 1HD LYS 2 -22.695 5.741 0.901 13 2HD LYS 2 2HD LYS 2 -24.223 5.322 0.150 14 1HE LYS 2 1HE LYS 2 -24.150 6.614 2.902 15 2HE LYS 2 2HE LYS 2 -24.055 7.591 1.450 16 1HZ LYS 2 1HZ LYS 2 -26.275 5.771 2.199 17 2HZ LYS 2 2HZ LYS 2 -26.349 7.390 2.040 18 H GLU 3 H GLU 3 -19.571 1.728 2.707 19 HA GLU 3 HA GLU 3 -17.676 3.609 3.728 20 1HB GLU 3 1HB GLU 3 -18.957 3.023 5.771 21 2HB GLU 3 2HB GLU 3 -18.675 1.319 5.479 22 1HG GLU 3 1HG GLU 3 -17.066 2.178 7.144 23 2HG GLU 3 2HG GLU 3 -16.223 1.661 5.697 24 H CYS 4 H CYS 4 -15.503 2.841 3.523 25 HA CYS 4 HA CYS 4 -15.362 0.292 2.086 26 1HB CYS 4 1HB CYS 4 -13.937 2.869 1.392 27 2HB CYS 4 2HB CYS 4 -13.643 1.318 0.631 28 H ASP 5 H ASP 5 -13.680 -1.074 2.812 29 HA ASP 5 HA ASP 5 -11.799 -0.037 4.685 30 1HB ASP 5 1HB ASP 5 -12.206 -2.678 3.249 31 2HB ASP 5 2HB ASP 5 -10.701 -2.380 4.096 32 H CYS 6 H CYS 6 -12.193 -0.390 1.208 33 HA CYS 6 HA CYS 6 -9.328 -0.029 0.782 34 1HB CYS 6 1HB CYS 6 -11.501 -0.773 -1.188 35 2HB CYS 6 2HB CYS 6 -9.796 -0.610 -1.560 36 H SER 7 H SER 7 -8.975 1.481 -1.326 37 HA SER 7 HA SER 7 -10.458 3.895 -0.837 38 1HB SER 7 1HB SER 7 -8.202 3.352 -2.819 39 2HB SER 7 2HB SER 7 -8.832 4.931 -2.389 40 HG SER 7 HG SER 7 -6.934 4.533 -1.174 41 H SER 8 H SER 8 -10.657 1.095 -2.824 42 HA SER 8 HA SER 8 -12.309 2.512 -4.732 43 1HB SER 8 1HB SER 8 -9.971 0.704 -5.492 44 2HB SER 8 2HB SER 8 -11.173 1.289 -6.625 45 HG SER 8 HG SER 8 -10.520 3.488 -6.087 46 HA PRO 9 HA PRO 9 -14.510 -1.316 -4.503 47 1HB PRO 9 1HB PRO 9 -16.112 -1.078 -6.705 48 2HB PRO 9 2HB PRO 9 -16.500 -0.358 -5.155 49 1HG PRO 9 1HG PRO 9 -15.501 0.953 -7.610 50 2HG PRO 9 2HG PRO 9 -16.286 1.677 -6.220 51 1HD PRO 9 1HD PRO 9 -13.485 1.739 -6.833 52 2HD PRO 9 2HD PRO 9 -14.255 2.361 -5.388 53 H GLU 10 H GLU 10 -12.657 -0.365 -7.233 54 HA GLU 10 HA GLU 10 -12.819 -2.950 -8.412 55 1HB GLU 10 1HB GLU 10 -11.001 -0.571 -8.994 56 2HB GLU 10 2HB GLU 10 -11.075 -2.021 -9.975 57 1HG GLU 10 1HG GLU 10 -13.443 -0.177 -9.403 58 2HG GLU 10 2HG GLU 10 -12.505 -0.172 -10.884 59 H ASN 11 H ASN 11 -11.105 -1.559 -5.785 60 HA ASN 11 HA ASN 11 -8.694 -2.838 -5.896 61 1HB ASN 11 1HB ASN 11 -9.571 -1.190 -4.118 62 2HB ASN 11 2HB ASN 11 -10.427 -2.536 -3.390 63 1HD2 ASN 11 1HD2 ASN 11 -7.731 -0.727 -3.213 64 2HD2 ASN 11 2HD2 ASN 11 -6.620 -1.819 -2.455 65 HA PRO 12 HA PRO 12 -10.187 -6.926 -5.893 66 1HB PRO 12 1HB PRO 12 -7.810 -8.275 -5.937 67 2HB PRO 12 2HB PRO 12 -8.537 -7.567 -7.366 68 1HG PRO 12 1HG PRO 12 -6.229 -6.604 -5.792 69 2HG PRO 12 2HG PRO 12 -6.701 -6.173 -7.422 70 1HD PRO 12 1HD PRO 12 -7.075 -4.596 -5.056 71 2HD PRO 12 2HD PRO 12 -7.649 -4.219 -6.668 72 H CYS 13 H CYS 13 -8.404 -5.632 -3.337 73 HA CYS 13 HA CYS 13 -8.547 -7.941 -1.696 74 1HB CYS 13 1HB CYS 13 -8.223 -5.046 -0.885 75 2HB CYS 13 2HB CYS 13 -7.900 -6.450 0.112 76 H CYS 14 H CYS 14 -10.700 -5.337 -2.700 77 HA CYS 14 HA CYS 14 -12.568 -6.061 -0.572 78 1HB CYS 14 1HB CYS 14 -12.249 -3.583 -2.249 79 2HB CYS 14 2HB CYS 14 -13.761 -3.938 -1.439 80 H ASP 15 H ASP 15 -14.768 -6.697 -1.201 81 HA ASP 15 HA ASP 15 -15.188 -7.289 -3.951 82 1HB ASP 15 1HB ASP 15 -16.273 -8.506 -1.998 83 2HB ASP 15 2HB ASP 15 -17.207 -7.060 -1.672 84 H ALA 16 H ALA 16 -16.819 -6.140 -5.312 85 HA ALA 16 HA ALA 16 -16.394 -3.353 -5.077 86 1HB ALA 16 1HB ALA 16 -18.153 -4.991 -6.949 87 2HB ALA 16 2HB ALA 16 -17.712 -3.281 -7.177 88 3HB ALA 16 3HB ALA 16 -16.454 -4.539 -7.231 89 H ALA 17 H ALA 17 -18.997 -5.597 -4.176 90 HA ALA 17 HA ALA 17 -21.042 -3.622 -4.239 91 1HB ALA 17 1HB ALA 17 -22.418 -5.411 -3.301 92 2HB ALA 17 2HB ALA 17 -21.397 -6.063 -4.605 93 3HB ALA 17 3HB ALA 17 -20.963 -6.357 -2.904 94 H THR 18 H THR 18 -19.091 -5.237 -1.649 95 HA THR 18 HA THR 18 -20.379 -3.623 0.373 96 HB THR 18 HB THR 18 -18.923 -5.001 1.874 97 HG1 THR 18 HG1 THR 18 -17.385 -6.374 0.791 98 1HG2 THR 18 1HG2 THR 18 -19.814 -7.187 1.374 99 2HG2 THR 18 2HG2 THR 18 -21.047 -6.043 0.790 100 3HG2 THR 18 3HG2 THR 18 -19.933 -6.817 -0.363 101 H CYS 19 H CYS 19 -17.423 -3.571 -1.579 102 HA CYS 19 HA CYS 19 -15.734 -2.166 -1.650 103 1HB CYS 19 1HB CYS 19 -17.674 -0.464 -1.133 104 2HB CYS 19 2HB CYS 19 -16.878 -0.333 0.422 105 H LYS 20 H LYS 20 -16.089 -4.422 0.321 106 HA LYS 20 HA LYS 20 -14.351 -3.454 2.473 107 1HB LYS 20 1HB LYS 20 -17.054 -3.887 2.809 108 2HB LYS 20 2HB LYS 20 -16.373 -5.426 3.296 109 1HG LYS 20 1HG LYS 20 -16.283 -4.215 5.306 110 2HG LYS 20 2HG LYS 20 -14.663 -3.979 4.681 111 1HD LYS 20 1HD LYS 20 -15.214 -1.773 5.169 112 2HD LYS 20 2HD LYS 20 -15.750 -1.844 3.503 113 1HE LYS 20 1HE LYS 20 -17.660 -2.553 5.756 114 2HE LYS 20 2HE LYS 20 -17.384 -0.877 5.327 115 1HZ LYS 20 1HZ LYS 20 -19.256 -1.852 4.088 116 2HZ LYS 20 2HZ LYS 20 -18.084 -1.385 3.058 117 H LEU 21 H LEU 21 -13.172 -5.254 3.587 118 HA LEU 21 HA LEU 21 -11.800 -6.564 1.557 119 1HB LEU 21 1HB LEU 21 -11.757 -7.007 4.545 120 2HB LEU 21 2HB LEU 21 -10.581 -7.651 3.416 121 HG LEU 21 HG LEU 21 -11.088 -4.683 3.647 122 1HD1 LEU 21 1HD1 LEU 21 -9.106 -6.311 5.263 123 2HD1 LEU 21 2HD1 LEU 21 -9.211 -4.535 5.211 124 3HD1 LEU 21 3HD1 LEU 21 -10.553 -5.486 5.890 125 1HD2 LEU 21 1HD2 LEU 21 -8.826 -4.506 2.728 126 2HD2 LEU 21 2HD2 LEU 21 -8.701 -6.280 2.675 127 3HD2 LEU 21 3HD2 LEU 21 -9.894 -5.442 1.654 128 H ARG 22 H ARG 22 -12.035 -8.520 0.561 129 HA ARG 22 HA ARG 22 -14.127 -10.231 1.455 130 1HB ARG 22 1HB ARG 22 -12.066 -11.090 -0.586 131 2HB ARG 22 2HB ARG 22 -13.788 -11.412 -0.563 132 1HG ARG 22 1HG ARG 22 -14.087 -8.837 -0.894 133 2HG ARG 22 2HG ARG 22 -12.384 -8.817 -1.307 134 1HD ARG 22 1HD ARG 22 -14.483 -10.562 -2.689 135 2HD ARG 22 2HD ARG 22 -13.879 -9.042 -3.322 136 HE ARG 22 HE ARG 22 -11.598 -10.615 -2.792 137 1HH1 ARG 22 2HH2 ARG 22 -14.390 -10.666 -4.971 138 2HH1 ARG 22 1HH2 ARG 22 -13.619 -11.690 -6.136 139 1HH2 ARG 22 1HH1 ARG 22 -11.368 -12.418 -5.752 140 HA PRO 23 HA PRO 23 -10.462 -13.116 1.895 141 1HB PRO 23 1HB PRO 23 -7.873 -12.251 1.768 142 2HB PRO 23 2HB PRO 23 -8.774 -12.788 0.364 143 1HG PRO 23 1HG PRO 23 -8.065 -10.034 1.168 144 2HG PRO 23 2HG PRO 23 -8.575 -10.622 -0.401 145 1HD PRO 23 1HD PRO 23 -10.171 -9.171 1.489 146 2HD PRO 23 2HD PRO 23 -10.711 -9.859 -0.030 147 H GLY 24 H GLY 24 -8.557 -13.854 3.459 148 1HA GLY 24 1HA GLY 24 -9.052 -12.744 6.043 149 2HA GLY 24 2HA GLY 24 -7.807 -13.890 5.590 150 H ALA 25 H ALA 25 -8.671 -10.378 5.114 151 HA ALA 25 HA ALA 25 -5.786 -9.898 4.797 152 1HB ALA 25 1HB ALA 25 -8.215 -8.959 3.287 153 2HB ALA 25 2HB ALA 25 -6.790 -7.897 3.385 154 3HB ALA 25 3HB ALA 25 -6.643 -9.521 2.670 155 H GLN 26 H GLN 26 -5.204 -7.516 5.271 156 HA GLN 26 HA GLN 26 -6.594 -6.871 7.747 157 1HB GLN 26 1HB GLN 26 -3.708 -6.561 6.867 158 2HB GLN 26 2HB GLN 26 -4.338 -5.613 8.200 159 1HG GLN 26 1HG GLN 26 -4.660 -8.640 8.105 160 2HG GLN 26 2HG GLN 26 -3.221 -7.891 8.768 161 1HE2 GLN 26 1HE2 GLN 26 -3.576 -6.177 10.417 162 2HE2 GLN 26 2HE2 GLN 26 -4.822 -6.411 11.598 163 H CYS 27 H CYS 27 -5.159 -5.540 4.727 164 HA CYS 27 HA CYS 27 -6.913 -3.244 5.055 165 1HB CYS 27 1HB CYS 27 -5.076 -1.742 4.244 166 2HB CYS 27 2HB CYS 27 -4.930 -2.313 5.894 167 H GLY 28 H GLY 28 -6.937 -1.993 2.821 168 1HA GLY 28 1HA GLY 28 -6.502 -3.911 0.613 169 2HA GLY 28 2HA GLY 28 -7.690 -2.622 0.622 170 H GLU 29 H GLU 29 -6.083 -0.499 1.753 171 HA GLU 29 HA GLU 29 -4.219 -0.157 -0.463 172 1HB GLU 29 1HB GLU 29 -6.692 1.327 0.132 173 2HB GLU 29 2HB GLU 29 -5.303 2.388 0.000 174 1HG GLU 29 1HG GLU 29 -5.796 0.230 -2.083 175 2HG GLU 29 2HG GLU 29 -6.639 1.764 -2.178 176 H GLY 30 H GLY 30 -2.824 1.955 -0.059 177 1HA GLY 30 1HA GLY 30 -1.916 3.268 1.840 178 2HA GLY 30 2HA GLY 30 -1.955 1.780 2.764 179 H LEU 31 H LEU 31 0.384 3.500 2.040 180 HA LEU 31 HA LEU 31 1.721 2.446 -0.180 181 1HB LEU 31 1HB LEU 31 2.684 3.961 2.246 182 2HB LEU 31 2HB LEU 31 3.713 3.553 0.888 183 HG LEU 31 HG LEU 31 1.158 5.095 0.468 184 1HD1 LEU 31 1HD1 LEU 31 2.312 6.329 2.192 185 2HD1 LEU 31 2HD1 LEU 31 3.840 6.245 1.283 186 3HD1 LEU 31 3HD1 LEU 31 2.474 7.188 0.640 187 1HD2 LEU 31 1HD2 LEU 31 2.213 4.202 -1.520 188 2HD2 LEU 31 2HD2 LEU 31 2.387 5.973 -1.485 189 3HD2 LEU 31 3HD2 LEU 31 3.769 4.934 -1.062 190 H CYS 32 H CYS 32 1.387 1.378 3.183 191 HA CYS 32 HA CYS 32 3.619 -0.462 2.788 192 1HB CYS 32 1HB CYS 32 3.746 1.043 4.729 193 2HB CYS 32 2HB CYS 32 2.235 0.396 5.338 194 H CYS 33 H CYS 33 0.451 -0.370 2.081 195 HA CYS 33 HA CYS 33 -0.274 -2.893 3.305 196 1HB CYS 33 1HB CYS 33 -1.885 -0.984 3.129 197 2HB CYS 33 2HB CYS 33 -1.863 -1.179 1.387 198 H GLU 34 H GLU 34 0.772 -4.619 2.322 199 HA GLU 34 HA GLU 34 0.413 -4.762 -0.564 200 1HB GLU 34 1HB GLU 34 2.904 -5.450 1.041 201 2HB GLU 34 2HB GLU 34 2.633 -6.086 -0.570 202 1HG GLU 34 1HG GLU 34 2.520 -3.101 0.046 203 2HG GLU 34 2HG GLU 34 4.007 -3.908 -0.409 204 H GLN 35 H GLN 35 -0.072 -6.881 -1.395 205 HA GLN 35 HA GLN 35 -1.250 -8.703 -1.317 206 1HB GLN 35 1HB GLN 35 0.990 -9.430 -0.144 207 2HB GLN 35 2HB GLN 35 0.022 -9.500 1.316 208 1HG GLN 35 1HG GLN 35 -1.641 -10.954 -0.096 209 2HG GLN 35 2HG GLN 35 -0.320 -11.117 -1.236 210 1HE2 GLN 35 1HE2 GLN 35 1.808 -11.775 -0.301 211 2HE2 GLN 35 2HE2 GLN 35 1.820 -12.999 0.925 212 H CYS 36 H CYS 36 -2.283 -6.262 0.010 213 HA CYS 36 HA CYS 36 -4.087 -5.645 1.095 214 1HB CYS 36 1HB CYS 36 -4.891 -8.532 1.432 215 2HB CYS 36 2HB CYS 36 -5.923 -7.116 1.420 216 H LYS 37 H LYS 37 -1.484 -6.388 2.431 217 HA LYS 37 HA LYS 37 -2.496 -6.864 5.127 218 1HB LYS 37 1HB LYS 37 -0.471 -8.570 3.671 219 2HB LYS 37 2HB LYS 37 -0.518 -8.479 5.420 220 1HG LYS 37 1HG LYS 37 -2.801 -9.316 5.490 221 2HG LYS 37 2HG LYS 37 -2.986 -9.142 3.757 222 1HD LYS 37 1HD LYS 37 -1.096 -10.840 3.469 223 2HD LYS 37 2HD LYS 37 -1.139 -11.097 5.202 224 1HE LYS 37 1HE LYS 37 -3.459 -11.879 5.098 225 2HE LYS 37 2HE LYS 37 -3.590 -11.426 3.411 226 1HZ LYS 37 1HZ LYS 37 -1.859 -13.087 2.905 227 2HZ LYS 37 2HZ LYS 37 -1.767 -13.519 4.472 228 H PHE 38 H PHE 38 -0.742 -6.385 6.793 229 HA PHE 38 HA PHE 38 0.507 -3.922 6.012 230 1HB PHE 38 1HB PHE 38 0.206 -5.636 8.532 231 2HB PHE 38 2HB PHE 38 1.253 -4.231 8.553 232 HD1 PHE 38 HD1 PHE 38 -2.147 -4.863 7.126 233 HD2 PHE 38 HD2 PHE 38 0.260 -2.510 9.710 234 HE1 PHE 38 HE1 PHE 38 -4.123 -3.400 7.634 235 HE2 PHE 38 HE2 PHE 38 -1.715 -1.046 10.218 236 HZ PHE 38 HZ PHE 38 -3.883 -1.509 9.174 237 H SER 39 H SER 39 2.455 -3.929 4.967 238 HA SER 39 HA SER 39 3.848 -6.332 4.754 239 1HB SER 39 1HB SER 39 4.107 -5.024 2.860 240 2HB SER 39 2HB SER 39 4.173 -3.525 3.764 241 HG SER 39 HG SER 39 6.242 -4.117 2.806 242 H ARG 40 H ARG 40 6.356 -6.450 5.152 243 HA ARG 40 HA ARG 40 6.426 -6.255 7.972 244 1HB ARG 40 1HB ARG 40 8.389 -7.678 7.820 245 2HB ARG 40 2HB ARG 40 7.259 -8.238 6.602 246 1HG ARG 40 1HG ARG 40 8.513 -6.664 4.950 247 2HG ARG 40 2HG ARG 40 9.751 -6.538 6.184 248 1HD ARG 40 1HD ARG 40 10.480 -8.332 4.784 249 2HD ARG 40 2HD ARG 40 9.818 -9.124 6.200 250 HE ARG 40 HE ARG 40 7.693 -8.812 4.333 251 1HH1 ARG 40 2HH2 ARG 40 10.733 -10.608 4.625 252 2HH1 ARG 40 1HH2 ARG 40 10.208 -11.908 3.608 253 1HH2 ARG 40 1HH1 ARG 40 8.005 -11.844 2.665 254 H ALA 41 H ALA 41 8.317 -5.340 9.211 255 HA ALA 41 HA ALA 41 8.606 -2.655 8.418 256 1HB ALA 41 1HB ALA 41 8.443 -3.560 10.770 257 2HB ALA 41 2HB ALA 41 10.106 -4.168 10.590 258 3HB ALA 41 3HB ALA 41 9.785 -2.419 10.515 259 H GLY 42 H GLY 42 10.199 -1.622 7.284 260 1HA GLY 42 1HA GLY 42 12.528 -1.297 6.914 261 2HA GLY 42 2HA GLY 42 12.771 -3.032 6.968 262 H LYS 43 H LYS 43 10.149 -3.406 5.357 263 HA LYS 43 HA LYS 43 11.396 -3.480 2.823 264 1HB LYS 43 1HB LYS 43 9.628 -5.055 3.750 265 2HB LYS 43 2HB LYS 43 8.447 -3.801 3.429 266 1HG LYS 43 1HG LYS 43 8.342 -4.979 1.421 267 2HG LYS 43 2HG LYS 43 9.550 -3.779 1.006 268 1HD LYS 43 1HD LYS 43 10.664 -5.705 0.322 269 2HD LYS 43 2HD LYS 43 11.254 -5.592 1.969 270 1HE LYS 43 1HE LYS 43 9.330 -7.119 2.679 271 2HE LYS 43 2HE LYS 43 8.947 -7.332 0.982 272 1HZ LYS 43 1HZ LYS 43 11.219 -8.199 0.653 273 2HZ LYS 43 2HZ LYS 43 11.548 -8.028 2.240 274 H ILE 44 H ILE 44 11.193 -2.142 1.026 275 HA ILE 44 HA ILE 44 10.875 0.561 1.687 276 HB ILE 44 HB ILE 44 11.062 -0.772 -1.017 277 1HG1 ILE 44 1HG1 ILE 44 12.961 -1.478 0.163 278 2HG1 ILE 44 2HG1 ILE 44 13.505 -0.101 -0.774 279 1HG2 ILE 44 1HG2 ILE 44 10.279 1.460 -1.322 280 2HG2 ILE 44 2HG2 ILE 44 11.453 2.101 -0.148 281 3HG2 ILE 44 3HG2 ILE 44 12.017 1.445 -1.704 282 1HD1 ILE 44 1HD1 ILE 44 12.955 1.327 1.339 283 2HD1 ILE 44 2HD1 ILE 44 12.906 -0.231 2.199 284 3HD1 ILE 44 3HD1 ILE 44 14.403 0.292 1.388 285 H CYS 45 H CYS 45 9.089 1.803 1.840 286 HA CYS 45 HA CYS 45 6.608 0.618 0.908 287 1HB CYS 45 1HB CYS 45 5.501 2.261 2.299 288 2HB CYS 45 2HB CYS 45 6.688 1.355 3.217 289 H ARG 46 H ARG 46 8.928 3.240 0.312 290 HA ARG 46 HA ARG 46 7.364 4.071 -1.943 291 1HB ARG 46 1HB ARG 46 6.702 5.453 0.182 292 2HB ARG 46 2HB ARG 46 8.287 6.188 0.047 293 1HG ARG 46 1HG ARG 46 7.786 7.020 -2.202 294 2HG ARG 46 2HG ARG 46 6.282 6.123 -2.254 295 1HD ARG 46 1HD ARG 46 5.782 8.461 -1.721 296 2HD ARG 46 2HD ARG 46 5.424 7.479 -0.315 297 HE ARG 46 HE ARG 46 7.975 9.039 -0.614 298 1HH1 ARG 46 2HH2 ARG 46 6.070 7.132 1.590 299 2HH1 ARG 46 1HH2 ARG 46 6.159 8.253 2.906 300 1HH2 ARG 46 1HH1 ARG 46 7.514 10.224 2.656 301 H ILE 47 H ILE 47 8.670 5.153 -3.561 302 HA ILE 47 HA ILE 47 11.510 4.764 -3.158 303 HB ILE 47 HB ILE 47 10.037 5.692 -5.621 304 1HG1 ILE 47 1HG1 ILE 47 9.042 3.607 -5.029 305 2HG1 ILE 47 2HG1 ILE 47 10.164 3.303 -6.340 306 1HG2 ILE 47 1HG2 ILE 47 12.435 6.140 -5.648 307 2HG2 ILE 47 2HG2 ILE 47 12.772 4.439 -5.250 308 3HG2 ILE 47 3HG2 ILE 47 12.012 4.855 -6.805 309 1HD1 ILE 47 1HD1 ILE 47 11.906 2.647 -4.597 310 2HD1 ILE 47 2HD1 ILE 47 10.617 2.759 -3.375 311 3HD1 ILE 47 3HD1 ILE 47 10.496 1.564 -4.688 312 HA PRO 48 HA PRO 48 12.213 9.043 -2.511 313 1HB PRO 48 1HB PRO 48 14.944 8.989 -2.603 314 2HB PRO 48 2HB PRO 48 14.027 8.656 -1.147 315 1HG PRO 48 1HG PRO 48 15.437 6.761 -2.924 316 2HG PRO 48 2HG PRO 48 14.892 6.522 -1.276 317 1HD PRO 48 1HD PRO 48 13.650 5.517 -3.658 318 2HD PRO 48 2HD PRO 48 13.042 5.377 -2.021 319 H ARG 49 H ARG 49 12.772 10.959 -3.636 320 HA ARG 49 HA ARG 49 13.626 10.440 -6.334 321 1HB ARG 49 1HB ARG 49 11.681 11.718 -7.287 322 2HB ARG 49 2HB ARG 49 11.181 10.228 -6.512 323 1HG ARG 49 1HG ARG 49 10.741 11.612 -4.387 324 2HG ARG 49 2HG ARG 49 10.994 13.046 -5.362 325 1HD ARG 49 1HD ARG 49 8.902 10.889 -5.930 326 2HD ARG 49 2HD ARG 49 8.569 12.438 -5.182 327 HE ARG 49 HE ARG 49 9.053 11.945 -8.020 328 1HH1 ARG 49 2HH2 ARG 49 9.198 14.400 -5.470 329 2HH1 ARG 49 1HH2 ARG 49 9.100 15.731 -6.574 330 1HH2 ARG 49 1HH1 ARG 49 8.938 15.297 -8.925 331 H GLY 50 H GLY 50 14.702 11.808 -3.899 332 1HA GLY 50 1HA GLY 50 15.399 14.330 -5.096 333 2HA GLY 50 2HA GLY 50 14.350 14.495 -3.703 334 H ASP 51 H ASP 51 15.431 14.850 -1.817 335 HA ASP 51 HA ASP 51 18.174 13.880 -1.747 336 1HB ASP 51 1HB ASP 51 18.396 15.693 0.078 337 2HB ASP 51 2HB ASP 51 18.194 16.254 -1.571 338 H MET 52 H MET 52 15.295 12.768 -0.858 339 HA MET 52 HA MET 52 15.846 12.542 1.991 340 1HB MET 52 1HB MET 52 13.479 12.325 2.282 341 2HB MET 52 2HB MET 52 13.615 13.499 0.986 342 1HG MET 52 1HG MET 52 13.440 11.503 -0.656 343 2HG MET 52 2HG MET 52 12.988 10.524 0.725 344 1HE MET 52 1HE MET 52 10.821 9.904 -0.450 345 2HE MET 52 2HE MET 52 9.533 11.034 -0.930 346 3HE MET 52 3HE MET 52 11.054 10.976 -1.852 347 HA PRO 53 HA PRO 53 16.644 8.375 1.674 348 1HB PRO 53 1HB PRO 53 15.779 7.345 4.053 349 2HB PRO 53 2HB PRO 53 17.262 8.264 3.889 350 1HG PRO 53 1HG PRO 53 14.677 9.110 5.045 351 2HG PRO 53 2HG PRO 53 16.259 9.834 5.249 352 1HD PRO 53 1HD PRO 53 14.133 10.798 3.582 353 2HD PRO 53 2HD PRO 53 15.754 11.454 3.698 354 H ASP 54 H ASP 54 15.993 6.104 1.455 355 HA ASP 54 HA ASP 54 13.510 5.890 0.252 356 1HB ASP 54 1HB ASP 54 13.907 3.361 0.696 357 2HB ASP 54 2HB ASP 54 15.085 4.206 -0.289 358 H ASP 55 H ASP 55 11.460 5.664 1.184 359 HA ASP 55 HA ASP 55 11.352 5.707 4.029 360 1HB ASP 55 1HB ASP 55 9.019 5.525 2.076 361 2HB ASP 55 2HB ASP 55 8.973 6.130 3.719 362 H ARG 56 H ARG 56 10.178 4.053 5.337 363 HA ARG 56 HA ARG 56 10.313 1.496 3.961 364 1HB ARG 56 1HB ARG 56 11.728 2.336 6.532 365 2HB ARG 56 2HB ARG 56 11.510 0.652 6.103 366 1HG ARG 56 1HG ARG 56 12.807 0.912 4.062 367 2HG ARG 56 2HG ARG 56 12.823 2.657 4.219 368 1HD ARG 56 1HD ARG 56 14.220 2.520 6.242 369 2HD ARG 56 2HD ARG 56 14.089 0.772 6.265 370 HE ARG 56 HE ARG 56 15.128 1.558 3.718 371 1HH1 ARG 56 2HH2 ARG 56 16.112 1.435 7.120 372 2HH1 ARG 56 1HH2 ARG 56 17.798 1.273 6.754 373 1HH2 ARG 56 1HH1 ARG 56 18.509 1.285 4.465 374 H CYS 57 H CYS 57 9.018 -0.213 4.934 375 HA CYS 57 HA CYS 57 6.696 0.675 6.204 376 1HB CYS 57 1HB CYS 57 7.869 -1.967 5.487 377 2HB CYS 57 2HB CYS 57 6.588 -1.952 6.681 378 H THR 58 H THR 58 5.951 -0.124 8.458 379 HA THR 58 HA THR 58 8.189 0.753 10.153 380 HB THR 58 HB THR 58 5.209 1.186 10.640 381 HG1 THR 58 HG1 THR 58 7.221 2.576 9.023 382 1HG2 THR 58 1HG2 THR 58 6.005 3.199 11.801 383 2HG2 THR 58 2HG2 THR 58 6.901 1.803 12.445 384 3HG2 THR 58 3HG2 THR 58 7.674 2.893 11.267 385 H GLY 59 H GLY 59 6.046 -1.886 9.535 386 1HA GLY 59 1HA GLY 59 5.383 -3.661 10.757 387 2HA GLY 59 2HA GLY 59 6.586 -3.255 11.964 388 H GLN 60 H GLN 60 3.465 -1.841 10.684 389 HA GLN 60 HA GLN 60 2.481 -1.450 13.299 390 1HB GLN 60 1HB GLN 60 4.385 0.304 13.002 391 2HB GLN 60 2HB GLN 60 3.304 1.105 11.880 392 1HG GLN 60 1HG GLN 60 1.539 1.184 13.683 393 2HG GLN 60 2HG GLN 60 2.676 0.455 14.799 394 1HE2 GLN 60 1HE2 GLN 60 2.725 2.171 16.181 395 2HE2 GLN 60 2HE2 GLN 60 3.475 3.690 15.821 396 H SER 61 H SER 61 2.404 -0.517 9.760 397 HA SER 61 HA SER 61 -0.248 0.533 10.288 398 1HB SER 61 1HB SER 61 1.192 2.408 10.799 399 2HB SER 61 2HB SER 61 2.176 2.131 9.375 400 HG SER 61 HG SER 61 0.863 3.709 8.639 401 H ALA 62 H ALA 62 -1.479 0.994 8.294 402 HA ALA 62 HA ALA 62 -0.717 -0.687 6.110 403 1HB ALA 62 1HB ALA 62 -3.055 -0.452 6.819 404 2HB ALA 62 2HB ALA 62 -2.997 1.295 6.488 405 3HB ALA 62 3HB ALA 62 -2.858 0.131 5.150 406 H ASP 63 H ASP 63 -0.352 2.696 7.038 407 HA ASP 63 HA ASP 63 0.621 3.223 4.339 408 1HB ASP 63 1HB ASP 63 -1.396 4.566 5.189 409 2HB ASP 63 2HB ASP 63 -0.336 5.266 6.395 410 H CYS 64 H CYS 64 2.503 4.867 4.318 411 HA CYS 64 HA CYS 64 4.350 4.018 6.353 412 1HB CYS 64 1HB CYS 64 4.580 4.479 3.663 413 2HB CYS 64 2HB CYS 64 5.272 5.945 4.328 414 HA PRO 65 HA PRO 65 4.367 8.053 8.269 415 1HB PRO 65 1HB PRO 65 6.574 7.704 9.843 416 2HB PRO 65 2HB PRO 65 4.956 7.262 10.350 417 1HG PRO 65 1HG PRO 65 7.167 5.507 9.473 418 2HG PRO 65 2HG PRO 65 5.723 5.087 10.371 419 1HD PRO 65 1HD PRO 65 6.216 4.599 7.588 420 2HD PRO 65 2HD PRO 65 4.728 4.285 8.459 421 H ARG 66 H ARG 66 7.631 6.806 7.647 422 HA ARG 66 HA ARG 66 8.195 8.870 5.854 423 1HB ARG 66 1HB ARG 66 7.970 10.104 8.133 424 2HB ARG 66 2HB ARG 66 9.437 9.273 8.612 425 1HG ARG 66 1HG ARG 66 10.495 11.083 7.690 426 2HG ARG 66 2HG ARG 66 10.226 10.249 6.173 427 1HD ARG 66 1HD ARG 66 8.025 11.481 5.933 428 2HD ARG 66 2HD ARG 66 8.393 12.368 7.398 429 HE ARG 66 HE ARG 66 10.066 13.592 6.243 430 1HH1 ARG 66 2HH2 ARG 66 9.051 10.857 4.240 431 2HH1 ARG 66 1HH2 ARG 66 9.527 11.606 2.752 432 1HH2 ARG 66 1HH1 ARG 66 10.709 13.694 2.830 433 H TYR 67 H TYR 67 9.602 6.950 8.607 434 HA TYR 67 HA TYR 67 11.218 5.454 6.773 435 1HB TYR 67 1HB TYR 67 12.414 7.713 7.252 436 2HB TYR 67 2HB TYR 67 12.451 7.260 8.943 437 HD1 TYR 67 HD1 TYR 67 14.008 5.590 9.770 438 HD2 TYR 67 HD2 TYR 67 13.818 6.523 5.598 439 HE1 TYR 67 HE1 TYR 67 16.205 4.370 9.390 440 HE2 TYR 67 HE2 TYR 67 16.018 5.300 5.232 441 HH TYR 67 HH TYR 67 17.570 3.553 7.883 442 H HIS 68 H HIS 68 12.583 3.798 8.007 443 HA HIS 68 HA HIS 68 11.898 3.518 10.787 444 1HB HIS 68 1HB HIS 68 10.013 2.397 9.737 445 2HB HIS 68 2HB HIS 68 11.088 1.433 8.744 446 HD1 HIS 68 HD1 HIS 68 9.738 1.725 12.242 447 HD2 HIS 68 HD2 HIS 68 12.350 -0.736 10.072 448 HE1 HIS 68 HE1 HIS 68 10.159 -0.329 13.696 Start of MODEL 5 1 1H GLY 1 1H GLY 1 -20.144 3.852 9.146 2 2H GLY 1 2H GLY 1 -20.081 5.498 9.313 3 3H GLY 1 3H GLY 1 -21.180 4.618 10.185 4 1HA GLY 1 1HA GLY 1 -22.637 4.485 8.559 5 2HA GLY 1 2HA GLY 1 -21.771 5.890 7.970 6 H LYS 2 H LYS 2 -22.398 5.223 5.764 7 HA LYS 2 HA LYS 2 -21.435 2.913 4.559 8 1HB LYS 2 1HB LYS 2 -21.791 4.061 2.486 9 2HB LYS 2 2HB LYS 2 -23.078 4.507 3.588 10 1HG LYS 2 1HG LYS 2 -21.514 6.544 4.208 11 2HG LYS 2 2HG LYS 2 -20.697 6.166 2.704 12 1HD LYS 2 1HD LYS 2 -22.276 7.517 1.750 13 2HD LYS 2 2HD LYS 2 -23.316 6.111 1.864 14 1HE LYS 2 1HE LYS 2 -23.094 8.330 3.955 15 2HE LYS 2 2HE LYS 2 -24.418 8.123 2.825 16 1HZ LYS 2 1HZ LYS 2 -24.863 7.142 5.045 17 2HZ LYS 2 2HZ LYS 2 -24.961 6.022 3.869 18 H GLU 3 H GLU 3 -19.408 2.201 4.017 19 HA GLU 3 HA GLU 3 -17.241 4.079 4.293 20 1HB GLU 3 1HB GLU 3 -17.922 1.948 6.315 21 2HB GLU 3 2HB GLU 3 -16.230 2.280 5.997 22 1HG GLU 3 1HG GLU 3 -16.477 4.617 6.618 23 2HG GLU 3 2HG GLU 3 -18.226 4.493 6.645 24 H CYS 4 H CYS 4 -15.125 3.111 3.652 25 HA CYS 4 HA CYS 4 -15.425 0.525 2.328 26 1HB CYS 4 1HB CYS 4 -14.164 2.994 1.119 27 2HB CYS 4 2HB CYS 4 -13.988 1.376 0.470 28 H ASP 5 H ASP 5 -13.712 -0.857 2.830 29 HA ASP 5 HA ASP 5 -11.583 0.168 4.416 30 1HB ASP 5 1HB ASP 5 -12.226 -2.551 3.206 31 2HB ASP 5 2HB ASP 5 -10.721 -2.267 4.057 32 H CYS 6 H CYS 6 -12.342 -0.274 1.041 33 HA CYS 6 HA CYS 6 -9.504 -0.043 0.354 34 1HB CYS 6 1HB CYS 6 -11.808 -0.995 -1.361 35 2HB CYS 6 2HB CYS 6 -10.148 -0.822 -1.893 36 H SER 7 H SER 7 -9.283 1.325 -1.827 37 HA SER 7 HA SER 7 -10.924 3.682 -1.505 38 1HB SER 7 1HB SER 7 -8.440 3.138 -3.190 39 2HB SER 7 2HB SER 7 -9.290 4.671 -3.176 40 HG SER 7 HG SER 7 -8.199 3.411 -0.807 41 H SER 8 H SER 8 -10.971 0.755 -3.199 42 HA SER 8 HA SER 8 -12.547 1.933 -5.322 43 1HB SER 8 1HB SER 8 -10.192 0.046 -5.764 44 2HB SER 8 2HB SER 8 -11.365 0.450 -7.000 45 HG SER 8 HG SER 8 -10.744 2.715 -6.750 46 HA PRO 9 HA PRO 9 -14.816 -1.791 -4.630 47 1HB PRO 9 1HB PRO 9 -16.446 -1.748 -6.823 48 2HB PRO 9 2HB PRO 9 -16.795 -0.861 -5.353 49 1HG PRO 9 1HG PRO 9 -15.806 0.163 -7.944 50 2HG PRO 9 2HG PRO 9 -16.554 1.045 -6.628 51 1HD PRO 9 1HD PRO 9 -13.762 0.979 -7.280 52 2HD PRO 9 2HD PRO 9 -14.496 1.767 -5.899 53 H GLU 10 H GLU 10 -13.019 -1.173 -7.498 54 HA GLU 10 HA GLU 10 -13.251 -3.802 -8.472 55 1HB GLU 10 1HB GLU 10 -12.636 -1.718 -9.808 56 2HB GLU 10 2HB GLU 10 -11.049 -1.780 -9.065 57 1HG GLU 10 1HG GLU 10 -10.939 -2.907 -11.230 58 2HG GLU 10 2HG GLU 10 -10.732 -4.103 -9.968 59 H ASN 11 H ASN 11 -11.346 -2.250 -5.978 60 HA ASN 11 HA ASN 11 -9.089 -3.766 -5.975 61 1HB ASN 11 1HB ASN 11 -9.764 -1.794 -4.431 62 2HB ASN 11 2HB ASN 11 -10.624 -2.967 -3.454 63 1HD2 ASN 11 1HD2 ASN 11 -8.189 -1.239 -3.057 64 2HD2 ASN 11 2HD2 ASN 11 -6.955 -2.297 -2.457 65 HA PRO 12 HA PRO 12 -11.041 -7.637 -5.206 66 1HB PRO 12 1HB PRO 12 -8.851 -9.248 -5.495 67 2HB PRO 12 2HB PRO 12 -9.803 -8.672 -6.849 68 1HG PRO 12 1HG PRO 12 -7.139 -7.770 -5.939 69 2HG PRO 12 2HG PRO 12 -7.909 -7.525 -7.494 70 1HD PRO 12 1HD PRO 12 -7.635 -5.594 -5.392 71 2HD PRO 12 2HD PRO 12 -8.504 -5.386 -6.900 72 H CYS 13 H CYS 13 -8.851 -6.094 -3.230 73 HA CYS 13 HA CYS 13 -8.820 -8.025 -1.173 74 1HB CYS 13 1HB CYS 13 -8.589 -5.020 -0.928 75 2HB CYS 13 2HB CYS 13 -8.104 -6.211 0.263 76 H CYS 14 H CYS 14 -11.108 -5.605 -2.406 77 HA CYS 14 HA CYS 14 -12.828 -6.114 -0.092 78 1HB CYS 14 1HB CYS 14 -12.627 -3.761 -1.965 79 2HB CYS 14 2HB CYS 14 -14.042 -4.032 -0.969 80 H ASP 15 H ASP 15 -14.979 -6.934 -0.514 81 HA ASP 15 HA ASP 15 -15.697 -7.612 -3.152 82 1HB ASP 15 1HB ASP 15 -16.639 -8.645 -1.037 83 2HB ASP 15 2HB ASP 15 -17.471 -7.138 -0.711 84 H ALA 16 H ALA 16 -17.306 -6.474 -4.504 85 HA ALA 16 HA ALA 16 -16.797 -3.688 -4.428 86 1HB ALA 16 1HB ALA 16 -16.928 -4.974 -6.516 87 2HB ALA 16 2HB ALA 16 -18.626 -5.383 -6.176 88 3HB ALA 16 3HB ALA 16 -18.165 -3.695 -6.500 89 H ALA 17 H ALA 17 -19.433 -5.818 -3.355 90 HA ALA 17 HA ALA 17 -21.435 -3.804 -3.559 91 1HB ALA 17 1HB ALA 17 -21.811 -6.273 -3.798 92 2HB ALA 17 2HB ALA 17 -21.463 -6.453 -2.061 93 3HB ALA 17 3HB ALA 17 -22.874 -5.508 -2.593 94 H THR 18 H THR 18 -19.487 -5.282 -0.895 95 HA THR 18 HA THR 18 -20.741 -3.478 1.013 96 HB THR 18 HB THR 18 -19.405 -4.875 2.632 97 HG1 THR 18 HG1 THR 18 -17.982 -6.402 1.683 98 1HG2 THR 18 1HG2 THR 18 -20.518 -7.008 2.264 99 2HG2 THR 18 2HG2 THR 18 -21.649 -5.748 1.716 100 3HG2 THR 18 3HG2 THR 18 -20.704 -6.673 0.526 101 H CYS 19 H CYS 19 -17.897 -3.684 -1.005 102 HA CYS 19 HA CYS 19 -16.282 -2.232 -1.345 103 1HB CYS 19 1HB CYS 19 -18.203 -0.563 -0.726 104 2HB CYS 19 2HB CYS 19 -17.287 -0.335 0.750 105 H LYS 20 H LYS 20 -16.185 -4.415 0.662 106 HA LYS 20 HA LYS 20 -14.358 -3.309 2.639 107 1HB LYS 20 1HB LYS 20 -17.081 -3.593 3.201 108 2HB LYS 20 2HB LYS 20 -16.349 -5.020 3.904 109 1HG LYS 20 1HG LYS 20 -14.878 -3.736 5.289 110 2HG LYS 20 2HG LYS 20 -15.110 -2.280 4.341 111 1HD LYS 20 1HD LYS 20 -17.498 -3.542 5.712 112 2HD LYS 20 2HD LYS 20 -16.375 -2.590 6.662 113 1HE LYS 20 1HE LYS 20 -16.685 -0.660 5.091 114 2HE LYS 20 2HE LYS 20 -17.814 -1.613 4.149 115 1HZ LYS 20 1HZ LYS 20 -19.247 -1.763 6.117 116 2HZ LYS 20 2HZ LYS 20 -18.192 -0.901 7.009 117 H LEU 21 H LEU 21 -13.314 -5.138 3.943 118 HA LEU 21 HA LEU 21 -12.074 -6.597 1.916 119 1HB LEU 21 1HB LEU 21 -11.877 -6.903 4.916 120 2HB LEU 21 2HB LEU 21 -10.760 -7.575 3.745 121 HG LEU 21 HG LEU 21 -11.262 -4.605 3.873 122 1HD1 LEU 21 1HD1 LEU 21 -9.354 -4.377 5.392 123 2HD1 LEU 21 2HD1 LEU 21 -10.688 -5.285 6.145 124 3HD1 LEU 21 3HD1 LEU 21 -9.254 -6.148 5.539 125 1HD2 LEU 21 1HD2 LEU 21 -8.890 -6.250 2.944 126 2HD2 LEU 21 2HD2 LEU 21 -10.101 -5.465 1.902 127 3HD2 LEU 21 3HD2 LEU 21 -9.017 -4.474 2.907 128 H ARG 22 H ARG 22 -12.603 -8.535 0.961 129 HA ARG 22 HA ARG 22 -14.306 -10.354 2.295 130 1HB ARG 22 1HB ARG 22 -12.316 -10.930 0.045 131 2HB ARG 22 2HB ARG 22 -13.716 -11.896 0.469 132 1HG ARG 22 1HG ARG 22 -15.036 -10.630 -0.869 133 2HG ARG 22 2HG ARG 22 -14.622 -9.191 0.041 134 1HD ARG 22 1HD ARG 22 -13.996 -8.871 -2.316 135 2HD ARG 22 2HD ARG 22 -12.545 -8.916 -1.333 136 HE ARG 22 HE ARG 22 -12.545 -11.465 -2.000 137 1HH1 ARG 22 2HH2 ARG 22 -12.939 -8.649 -4.068 138 2HH1 ARG 22 1HH2 ARG 22 -13.010 -9.558 -5.541 139 1HH2 ARG 22 1HH1 ARG 22 -12.637 -11.931 -5.453 140 HA PRO 23 HA PRO 23 -10.664 -13.031 2.214 141 1HB PRO 23 1HB PRO 23 -8.089 -12.293 1.677 142 2HB PRO 23 2HB PRO 23 -9.255 -12.682 0.428 143 1HG PRO 23 1HG PRO 23 -8.244 -10.031 1.258 144 2HG PRO 23 2HG PRO 23 -9.058 -10.479 -0.227 145 1HD PRO 23 1HD PRO 23 -10.202 -9.087 2.004 146 2HD PRO 23 2HD PRO 23 -11.043 -9.638 0.569 147 H GLY 24 H GLY 24 -8.443 -13.892 3.334 148 1HA GLY 24 1HA GLY 24 -8.353 -12.948 6.015 149 2HA GLY 24 2HA GLY 24 -7.186 -13.974 5.204 150 H ALA 25 H ALA 25 -8.336 -10.519 5.228 151 HA ALA 25 HA ALA 25 -5.591 -9.769 4.479 152 1HB ALA 25 1HB ALA 25 -6.955 -7.733 3.471 153 2HB ALA 25 2HB ALA 25 -6.807 -9.260 2.566 154 3HB ALA 25 3HB ALA 25 -8.295 -8.906 3.477 155 H GLN 26 H GLN 26 -4.956 -7.543 5.223 156 HA GLN 26 HA GLN 26 -6.306 -6.914 7.719 157 1HB GLN 26 1HB GLN 26 -3.565 -6.159 6.627 158 2HB GLN 26 2HB GLN 26 -4.232 -5.445 8.082 159 1HG GLN 26 1HG GLN 26 -4.360 -7.618 9.186 160 2HG GLN 26 2HG GLN 26 -3.970 -8.461 7.700 161 1HE2 GLN 26 1HE2 GLN 26 -2.798 -6.977 10.501 162 2HE2 GLN 26 2HE2 GLN 26 -1.098 -7.030 10.178 163 H CYS 27 H CYS 27 -5.199 -5.513 4.580 164 HA CYS 27 HA CYS 27 -6.936 -3.229 5.098 165 1HB CYS 27 1HB CYS 27 -5.127 -1.732 4.189 166 2HB CYS 27 2HB CYS 27 -4.902 -2.333 5.819 167 H GLY 28 H GLY 28 -7.131 -1.904 2.937 168 1HA GLY 28 1HA GLY 28 -7.256 -3.835 0.712 169 2HA GLY 28 2HA GLY 28 -8.248 -2.404 0.904 170 H GLU 29 H GLU 29 -6.133 -0.551 1.713 171 HA GLU 29 HA GLU 29 -4.523 -0.488 -0.689 172 1HB GLU 29 1HB GLU 29 -6.876 1.227 -0.149 173 2HB GLU 29 2HB GLU 29 -5.433 2.137 -0.549 174 1HG GLU 29 1HG GLU 29 -5.946 -0.256 -2.268 175 2HG GLU 29 2HG GLU 29 -7.122 1.035 -2.416 176 H GLY 30 H GLY 30 -2.974 1.525 -0.588 177 1HA GLY 30 1HA GLY 30 -1.996 3.023 1.187 178 2HA GLY 30 2HA GLY 30 -1.985 1.592 2.197 179 H LEU 31 H LEU 31 0.350 3.163 1.371 180 HA LEU 31 HA LEU 31 1.543 1.910 -0.886 181 1HB LEU 31 1HB LEU 31 2.639 3.763 1.233 182 2HB LEU 31 2HB LEU 31 3.532 3.234 -0.180 183 HG LEU 31 HG LEU 31 0.936 4.794 -0.278 184 1HD1 LEU 31 1HD1 LEU 31 3.780 5.777 -0.646 185 2HD1 LEU 31 2HD1 LEU 31 2.297 6.732 -0.886 186 3HD1 LEU 31 3HD1 LEU 31 2.715 6.128 0.737 187 1HD2 LEU 31 1HD2 LEU 31 2.863 3.871 -2.413 188 2HD2 LEU 31 2HD2 LEU 31 1.114 3.570 -2.284 189 3HD2 LEU 31 3HD2 LEU 31 1.710 5.203 -2.666 190 H CYS 32 H CYS 32 1.336 1.251 2.561 191 HA CYS 32 HA CYS 32 3.555 -0.632 2.323 192 1HB CYS 32 1HB CYS 32 3.663 1.001 4.159 193 2HB CYS 32 2HB CYS 32 2.140 0.405 4.788 194 H CYS 33 H CYS 33 0.372 -0.542 1.604 195 HA CYS 33 HA CYS 33 -0.378 -2.956 3.030 196 1HB CYS 33 1HB CYS 33 -1.945 -1.032 2.879 197 2HB CYS 33 2HB CYS 33 -2.007 -1.244 1.142 198 H GLU 34 H GLU 34 0.833 -4.621 2.035 199 HA GLU 34 HA GLU 34 0.432 -4.839 -0.847 200 1HB GLU 34 1HB GLU 34 2.749 -5.912 0.825 201 2HB GLU 34 2HB GLU 34 2.571 -6.110 -0.908 202 1HG GLU 34 1HG GLU 34 2.800 -3.429 0.541 203 2HG GLU 34 2HG GLU 34 4.098 -4.217 -0.332 204 H GLN 35 H GLN 35 -0.354 -6.804 -1.681 205 HA GLN 35 HA GLN 35 -1.624 -8.564 -1.642 206 1HB GLN 35 1HB GLN 35 0.633 -9.490 -0.689 207 2HB GLN 35 2HB GLN 35 -0.211 -9.581 0.844 208 1HG GLN 35 1HG GLN 35 -0.472 -11.735 -0.207 209 2HG GLN 35 2HG GLN 35 -2.029 -10.939 -0.317 210 1HE2 GLN 35 1HE2 GLN 35 -2.935 -10.576 -2.231 211 2HE2 GLN 35 2HE2 GLN 35 -2.221 -10.897 -3.775 212 H CYS 36 H CYS 36 -2.542 -6.202 -0.202 213 HA CYS 36 HA CYS 36 -4.323 -5.617 0.938 214 1HB CYS 36 1HB CYS 36 -5.064 -8.523 1.273 215 2HB CYS 36 2HB CYS 36 -6.122 -7.128 1.341 216 H LYS 37 H LYS 37 -1.656 -6.388 2.171 217 HA LYS 37 HA LYS 37 -2.554 -6.743 4.914 218 1HB LYS 37 1HB LYS 37 -0.892 -8.713 3.371 219 2HB LYS 37 2HB LYS 37 -0.590 -8.485 5.082 220 1HG LYS 37 1HG LYS 37 -3.016 -8.924 5.559 221 2HG LYS 37 2HG LYS 37 -3.298 -9.181 3.849 222 1HD LYS 37 1HD LYS 37 -1.121 -10.782 5.202 223 2HD LYS 37 2HD LYS 37 -2.789 -11.233 5.492 224 1HE LYS 37 1HE LYS 37 -1.536 -10.929 2.721 225 2HE LYS 37 2HE LYS 37 -1.757 -12.458 3.546 226 1HZ LYS 37 1HZ LYS 37 -3.615 -12.067 2.073 227 2HZ LYS 37 2HZ LYS 37 -4.179 -11.966 3.597 228 H PHE 38 H PHE 38 -0.682 -6.354 6.470 229 HA PHE 38 HA PHE 38 0.649 -3.989 5.590 230 1HB PHE 38 1HB PHE 38 0.469 -5.726 8.100 231 2HB PHE 38 2HB PHE 38 1.641 -4.424 8.045 232 HD1 PHE 38 HD1 PHE 38 -1.941 -4.758 7.015 233 HD2 PHE 38 HD2 PHE 38 0.948 -2.593 9.244 234 HE1 PHE 38 HE1 PHE 38 -3.714 -3.132 7.733 235 HE2 PHE 38 HE2 PHE 38 -0.823 -0.967 9.962 236 HZ PHE 38 HZ PHE 38 -3.133 -1.256 9.198 237 H SER 39 H SER 39 2.562 -3.941 4.514 238 HA SER 39 HA SER 39 3.951 -6.306 4.058 239 1HB SER 39 1HB SER 39 4.269 -4.827 2.317 240 2HB SER 39 2HB SER 39 4.260 -3.420 3.362 241 HG SER 39 HG SER 39 6.373 -3.745 2.508 242 H ARG 40 H ARG 40 6.419 -6.540 4.481 243 HA ARG 40 HA ARG 40 6.563 -6.654 7.267 244 1HB ARG 40 1HB ARG 40 8.695 -7.799 6.904 245 2HB ARG 40 2HB ARG 40 7.571 -8.337 5.672 246 1HG ARG 40 1HG ARG 40 8.554 -6.502 4.147 247 2HG ARG 40 2HG ARG 40 9.807 -6.289 5.354 248 1HD ARG 40 1HD ARG 40 9.177 -8.962 4.011 249 2HD ARG 40 2HD ARG 40 10.441 -7.873 3.475 250 HE ARG 40 HE ARG 40 10.881 -8.276 6.235 251 1HH1 ARG 40 2HH2 ARG 40 10.928 -10.193 3.257 252 2HH1 ARG 40 1HH2 ARG 40 12.004 -11.390 3.897 253 1HH2 ARG 40 1HH1 ARG 40 12.821 -11.155 6.138 254 H ALA 41 H ALA 41 8.193 -5.658 8.695 255 HA ALA 41 HA ALA 41 8.365 -2.897 8.153 256 1HB ALA 41 1HB ALA 41 9.744 -4.525 10.324 257 2HB ALA 41 2HB ALA 41 9.372 -2.785 10.360 258 3HB ALA 41 3HB ALA 41 8.052 -3.978 10.401 259 H GLY 42 H GLY 42 9.927 -1.735 7.132 260 1HA GLY 42 1HA GLY 42 12.288 -1.247 7.048 261 2HA GLY 42 2HA GLY 42 12.608 -2.965 6.922 262 H LYS 43 H LYS 43 10.023 -3.107 5.117 263 HA LYS 43 HA LYS 43 11.493 -2.989 2.692 264 1HB LYS 43 1HB LYS 43 9.795 -4.707 3.169 265 2HB LYS 43 2HB LYS 43 8.544 -3.481 3.208 266 1HG LYS 43 1HG LYS 43 8.799 -2.980 0.871 267 2HG LYS 43 2HG LYS 43 10.343 -3.802 0.776 268 1HD LYS 43 1HD LYS 43 7.897 -5.384 1.596 269 2HD LYS 43 2HD LYS 43 8.116 -4.984 -0.095 270 1HE LYS 43 1HE LYS 43 10.312 -6.091 -0.135 271 2HE LYS 43 2HE LYS 43 10.258 -6.354 1.597 272 1HZ LYS 43 1HZ LYS 43 9.565 -8.333 0.326 273 2HZ LYS 43 2HZ LYS 43 8.351 -7.816 1.281 274 H ILE 44 H ILE 44 11.535 -1.440 1.094 275 HA ILE 44 HA ILE 44 10.916 1.164 2.001 276 HB ILE 44 HB ILE 44 12.186 -0.078 -0.381 277 1HG1 ILE 44 1HG1 ILE 44 13.889 1.748 0.237 278 2HG1 ILE 44 2HG1 ILE 44 12.936 1.990 1.689 279 1HG2 ILE 44 1HG2 ILE 44 12.371 2.205 -1.434 280 2HG2 ILE 44 2HG2 ILE 44 10.768 1.437 -1.536 281 3HG2 ILE 44 3HG2 ILE 44 11.062 2.730 -0.348 282 1HD1 ILE 44 1HD1 ILE 44 14.846 0.362 1.982 283 2HD1 ILE 44 2HD1 ILE 44 13.255 -0.331 2.376 284 3HD1 ILE 44 3HD1 ILE 44 14.037 -0.723 0.826 285 H CYS 45 H CYS 45 9.063 2.313 1.818 286 HA CYS 45 HA CYS 45 7.000 1.065 0.161 287 1HB CYS 45 1HB CYS 45 5.443 2.375 1.716 288 2HB CYS 45 2HB CYS 45 6.225 0.933 2.329 289 H ARG 46 H ARG 46 9.114 3.770 0.552 290 HA ARG 46 HA ARG 46 7.797 4.937 -1.721 291 1HB ARG 46 1HB ARG 46 7.094 6.139 0.500 292 2HB ARG 46 2HB ARG 46 8.735 6.752 0.541 293 1HG ARG 46 1HG ARG 46 8.434 7.782 -1.701 294 2HG ARG 46 2HG ARG 46 6.817 7.117 -1.810 295 1HD ARG 46 1HD ARG 46 7.692 9.010 0.422 296 2HD ARG 46 2HD ARG 46 6.944 9.562 -1.062 297 HE ARG 46 HE ARG 46 4.930 8.228 -0.458 298 1HH1 ARG 46 2HH2 ARG 46 7.316 7.976 2.097 299 2HH1 ARG 46 1HH2 ARG 46 6.207 8.326 3.380 300 1HH2 ARG 46 1HH1 ARG 46 3.859 8.447 2.858 301 H ILE 47 H ILE 47 9.306 5.774 -3.220 302 HA ILE 47 HA ILE 47 12.075 5.258 -2.580 303 HB ILE 47 HB ILE 47 10.678 6.100 -5.121 304 1HG1 ILE 47 1HG1 ILE 47 11.839 3.565 -5.405 305 2HG1 ILE 47 2HG1 ILE 47 11.103 3.535 -3.814 306 1HG2 ILE 47 1HG2 ILE 47 13.035 6.909 -4.968 307 2HG2 ILE 47 2HG2 ILE 47 13.555 5.216 -4.794 308 3HG2 ILE 47 3HG2 ILE 47 12.742 5.748 -6.285 309 1HD1 ILE 47 1HD1 ILE 47 9.500 2.824 -5.579 310 2HD1 ILE 47 2HD1 ILE 47 8.946 4.304 -4.759 311 3HD1 ILE 47 3HD1 ILE 47 9.686 4.404 -6.376 312 HA PRO 48 HA PRO 48 12.878 9.425 -1.654 313 1HB PRO 48 1HB PRO 48 15.601 9.285 -1.478 314 2HB PRO 48 2HB PRO 48 14.532 8.850 -0.160 315 1HG PRO 48 1HG PRO 48 16.069 7.080 -1.961 316 2HG PRO 48 2HG PRO 48 15.350 6.708 -0.407 317 1HD PRO 48 1HD PRO 48 14.335 5.974 -2.987 318 2HD PRO 48 2HD PRO 48 13.559 5.703 -1.439 319 H ARG 49 H ARG 49 13.482 11.422 -2.590 320 HA ARG 49 HA ARG 49 15.218 11.028 -4.877 321 1HB ARG 49 1HB ARG 49 14.041 12.887 -6.082 322 2HB ARG 49 2HB ARG 49 12.989 11.513 -5.808 323 1HG ARG 49 1HG ARG 49 12.097 12.666 -3.735 324 2HG ARG 49 2HG ARG 49 13.079 14.064 -4.130 325 1HD ARG 49 1HD ARG 49 11.890 14.296 -6.315 326 2HD ARG 49 2HD ARG 49 10.927 12.879 -5.951 327 HE ARG 49 HE ARG 49 10.557 15.559 -4.859 328 1HH1 ARG 49 2HH2 ARG 49 9.986 12.115 -4.251 329 2HH1 ARG 49 1HH2 ARG 49 8.682 12.399 -3.147 330 1HH2 ARG 49 1HH1 ARG 49 8.013 14.650 -2.675 331 H GLY 50 H GLY 50 16.385 13.191 -5.450 332 1HA GLY 50 1HA GLY 50 17.559 15.022 -4.839 333 2HA GLY 50 2HA GLY 50 16.499 15.235 -3.459 334 H ASP 51 H ASP 51 17.221 14.676 -1.409 335 HA ASP 51 HA ASP 51 19.318 12.676 -1.313 336 1HB ASP 51 1HB ASP 51 20.235 15.069 -1.032 337 2HB ASP 51 2HB ASP 51 19.304 15.166 0.449 338 H MET 52 H MET 52 16.327 12.755 -0.885 339 HA MET 52 HA MET 52 15.821 12.790 1.866 340 1HB MET 52 1HB MET 52 14.425 11.610 -0.582 341 2HB MET 52 2HB MET 52 13.753 11.378 1.020 342 1HG MET 52 1HG MET 52 13.487 13.769 1.358 343 2HG MET 52 2HG MET 52 14.455 14.146 -0.053 344 1HE MET 52 1HE MET 52 11.231 12.780 1.386 345 2HE MET 52 2HE MET 52 10.191 12.435 -0.017 346 3HE MET 52 3HE MET 52 11.559 11.361 0.364 347 HA PRO 53 HA PRO 53 16.766 8.558 2.855 348 1HB PRO 53 1HB PRO 53 15.173 8.229 5.051 349 2HB PRO 53 2HB PRO 53 16.781 8.922 5.128 350 1HG PRO 53 1HG PRO 53 14.165 10.285 5.310 351 2HG PRO 53 2HG PRO 53 15.742 10.868 5.799 352 1HD PRO 53 1HD PRO 53 14.292 11.617 3.440 353 2HD PRO 53 2HD PRO 53 15.918 12.109 3.872 354 H ASP 54 H ASP 54 16.054 6.491 2.381 355 HA ASP 54 HA ASP 54 13.647 6.341 0.989 356 1HB ASP 54 1HB ASP 54 13.999 3.807 1.358 357 2HB ASP 54 2HB ASP 54 15.265 4.667 0.505 358 H ASP 55 H ASP 55 11.553 6.148 1.819 359 HA ASP 55 HA ASP 55 11.294 5.954 4.657 360 1HB ASP 55 1HB ASP 55 9.054 6.033 2.594 361 2HB ASP 55 2HB ASP 55 8.964 6.513 4.278 362 H ARG 56 H ARG 56 10.155 4.184 5.757 363 HA ARG 56 HA ARG 56 10.182 1.805 4.080 364 1HB ARG 56 1HB ARG 56 11.449 2.217 6.833 365 2HB ARG 56 2HB ARG 56 11.246 0.636 6.106 366 1HG ARG 56 1HG ARG 56 12.699 1.202 4.245 367 2HG ARG 56 2HG ARG 56 12.706 2.900 4.679 368 1HD ARG 56 1HD ARG 56 13.922 2.396 6.780 369 2HD ARG 56 2HD ARG 56 13.839 0.677 6.447 370 HE ARG 56 HE ARG 56 15.043 1.898 4.184 371 1HH1 ARG 56 2HH2 ARG 56 15.781 1.379 7.611 372 2HH1 ARG 56 1HH2 ARG 56 17.496 1.419 7.375 373 1HH2 ARG 56 1HH1 ARG 56 18.371 1.712 5.162 374 H CYS 57 H CYS 57 8.793 0.028 4.833 375 HA CYS 57 HA CYS 57 6.479 0.742 6.189 376 1HB CYS 57 1HB CYS 57 7.761 -1.863 5.447 377 2HB CYS 57 2HB CYS 57 6.369 -1.860 6.511 378 H THR 58 H THR 58 5.912 0.664 8.395 379 HA THR 58 HA THR 58 8.075 0.111 10.269 380 HB THR 58 HB THR 58 6.285 1.038 11.881 381 HG1 THR 58 HG1 THR 58 4.418 1.873 10.754 382 1HG2 THR 58 1HG2 THR 58 7.949 2.620 10.931 383 2HG2 THR 58 2HG2 THR 58 7.006 2.725 9.426 384 3HG2 THR 58 3HG2 THR 58 6.337 3.376 10.942 385 H GLY 59 H GLY 59 5.393 -1.504 8.781 386 1HA GLY 59 1HA GLY 59 4.468 -3.532 9.202 387 2HA GLY 59 2HA GLY 59 5.563 -3.759 10.551 388 H GLN 60 H GLN 60 3.982 -0.687 10.671 389 HA GLN 60 HA GLN 60 1.873 -1.801 12.334 390 1HB GLN 60 1HB GLN 60 3.906 0.317 13.109 391 2HB GLN 60 2HB GLN 60 2.342 0.240 13.896 392 1HG GLN 60 1HG GLN 60 4.230 -2.151 13.697 393 2HG GLN 60 2HG GLN 60 4.216 -1.051 15.062 394 1HE2 GLN 60 1HE2 GLN 60 2.768 -3.726 13.539 395 2HE2 GLN 60 2HE2 GLN 60 1.462 -4.012 14.640 396 H SER 61 H SER 61 2.223 -0.524 9.535 397 HA SER 61 HA SER 61 -0.036 1.202 9.802 398 1HB SER 61 1HB SER 61 1.789 2.808 10.181 399 2HB SER 61 2HB SER 61 2.622 2.257 8.742 400 HG SER 61 HG SER 61 1.546 3.903 7.849 401 H ALA 62 H ALA 62 -1.272 1.224 7.873 402 HA ALA 62 HA ALA 62 -0.437 -0.614 5.830 403 1HB ALA 62 1HB ALA 62 -2.670 -0.053 4.874 404 2HB ALA 62 2HB ALA 62 -2.765 -0.537 6.584 405 3HB ALA 62 3HB ALA 62 -2.878 1.182 6.139 406 H ASP 63 H ASP 63 -0.179 2.803 6.504 407 HA ASP 63 HA ASP 63 0.388 3.280 3.688 408 1HB ASP 63 1HB ASP 63 -1.364 4.722 4.741 409 2HB ASP 63 2HB ASP 63 -0.211 5.240 5.955 410 H CYS 64 H CYS 64 2.319 4.765 3.271 411 HA CYS 64 HA CYS 64 4.502 3.949 4.909 412 1HB CYS 64 1HB CYS 64 4.458 4.269 2.362 413 2HB CYS 64 2HB CYS 64 4.608 5.985 2.688 414 HA PRO 65 HA PRO 65 4.040 7.508 7.464 415 1HB PRO 65 1HB PRO 65 5.929 6.849 9.325 416 2HB PRO 65 2HB PRO 65 4.274 6.276 9.395 417 1HG PRO 65 1HG PRO 65 6.714 4.803 8.610 418 2HG PRO 65 2HG PRO 65 5.155 4.166 9.091 419 1HD PRO 65 1HD PRO 65 6.191 4.329 6.422 420 2HD PRO 65 2HD PRO 65 4.588 3.800 6.894 421 H ARG 66 H ARG 66 7.444 6.550 7.440 422 HA ARG 66 HA ARG 66 8.215 8.832 6.033 423 1HB ARG 66 1HB ARG 66 7.400 9.845 8.256 424 2HB ARG 66 2HB ARG 66 8.712 8.992 9.045 425 1HG ARG 66 1HG ARG 66 10.232 10.160 7.216 426 2HG ARG 66 2HG ARG 66 8.873 11.252 7.029 427 1HD ARG 66 1HD ARG 66 10.327 12.257 8.673 428 2HD ARG 66 2HD ARG 66 8.941 11.645 9.555 429 HE ARG 66 HE ARG 66 10.313 10.033 10.584 430 1HH1 ARG 66 2HH2 ARG 66 12.030 11.394 7.802 431 2HH1 ARG 66 1HH2 ARG 66 13.565 10.742 8.272 432 1HH2 ARG 66 1HH1 ARG 66 13.721 9.435 10.275 433 H TYR 67 H TYR 67 9.114 6.672 8.820 434 HA TYR 67 HA TYR 67 11.122 5.432 7.197 435 1HB TYR 67 1HB TYR 67 12.079 7.639 8.261 436 2HB TYR 67 2HB TYR 67 11.855 6.867 9.819 437 HD1 TYR 67 HD1 TYR 67 13.636 5.690 10.747 438 HD2 TYR 67 HD2 TYR 67 13.493 6.219 6.504 439 HE1 TYR 67 HE1 TYR 67 15.923 4.601 10.527 440 HE2 TYR 67 HE2 TYR 67 15.781 5.128 6.298 441 HH TYR 67 HH TYR 67 17.483 3.951 9.190 442 H HIS 68 H HIS 68 12.315 3.689 8.566 443 HA HIS 68 HA HIS 68 10.404 2.115 9.827 444 1HB HIS 68 1HB HIS 68 12.340 1.165 8.750 445 2HB HIS 68 2HB HIS 68 13.429 2.010 9.832 446 HD1 HIS 68 HD1 HIS 68 11.064 -0.929 9.696 447 HD2 HIS 68 HD2 HIS 68 13.774 0.831 12.371 448 HE1 HIS 68 HE1 HIS 68 11.388 -2.605 11.593 Start of MODEL 6 1 1H GLY 1 1H GLY 1 -25.772 3.233 6.643 2 2H GLY 1 2H GLY 1 -25.584 2.261 7.970 3 3H GLY 1 3H GLY 1 -26.143 3.809 8.150 4 1HA GLY 1 1HA GLY 1 -24.081 4.719 7.440 5 2HA GLY 1 2HA GLY 1 -23.876 3.676 8.832 6 H LYS 2 H LYS 2 -23.521 3.913 5.274 7 HA LYS 2 HA LYS 2 -22.225 1.350 5.117 8 1HB LYS 2 1HB LYS 2 -22.716 3.541 3.081 9 2HB LYS 2 2HB LYS 2 -21.919 2.024 2.715 10 1HG LYS 2 1HG LYS 2 -23.936 0.769 3.492 11 2HG LYS 2 2HG LYS 2 -24.733 2.281 3.878 12 1HD LYS 2 1HD LYS 2 -23.664 1.780 1.078 13 2HD LYS 2 2HD LYS 2 -25.222 1.138 1.559 14 1HE LYS 2 1HE LYS 2 -24.429 4.086 1.736 15 2HE LYS 2 2HE LYS 2 -25.393 3.389 0.447 16 1HZ LYS 2 1HZ LYS 2 -26.781 4.371 2.204 17 2HZ LYS 2 2HZ LYS 2 -27.071 2.772 2.092 18 H GLU 3 H GLU 3 -20.010 0.955 4.788 19 HA GLU 3 HA GLU 3 -18.252 3.202 4.660 20 1HB GLU 3 1HB GLU 3 -18.729 2.963 7.120 21 2HB GLU 3 2HB GLU 3 -18.103 1.327 7.062 22 1HG GLU 3 1HG GLU 3 -16.350 3.507 5.949 23 2HG GLU 3 2HG GLU 3 -16.547 3.452 7.690 24 H CYS 4 H CYS 4 -16.255 2.639 3.715 25 HA CYS 4 HA CYS 4 -16.177 -0.146 2.834 26 1HB CYS 4 1HB CYS 4 -14.963 2.330 1.590 27 2HB CYS 4 2HB CYS 4 -14.767 0.698 0.981 28 H ASP 5 H ASP 5 -14.408 -1.420 3.445 29 HA ASP 5 HA ASP 5 -12.392 -0.392 5.079 30 1HB ASP 5 1HB ASP 5 -12.669 -2.910 3.394 31 2HB ASP 5 2HB ASP 5 -11.209 -2.596 4.312 32 H CYS 6 H CYS 6 -12.929 -0.664 1.575 33 HA CYS 6 HA CYS 6 -10.134 0.027 1.075 34 1HB CYS 6 1HB CYS 6 -12.245 -1.104 -0.772 35 2HB CYS 6 2HB CYS 6 -10.638 -0.622 -1.277 36 H SER 7 H SER 7 -10.008 1.528 -1.052 37 HA SER 7 HA SER 7 -11.749 3.758 -0.506 38 1HB SER 7 1HB SER 7 -9.390 3.533 -2.427 39 2HB SER 7 2HB SER 7 -10.216 5.016 -1.994 40 HG SER 7 HG SER 7 -9.508 4.746 0.200 41 H SER 8 H SER 8 -11.612 1.013 -2.568 42 HA SER 8 HA SER 8 -13.266 2.315 -4.547 43 1HB SER 8 1HB SER 8 -10.669 0.860 -5.211 44 2HB SER 8 2HB SER 8 -11.851 1.366 -6.401 45 HG SER 8 HG SER 8 -11.511 3.587 -5.714 46 HA PRO 9 HA PRO 9 -14.917 -1.798 -4.691 47 1HB PRO 9 1HB PRO 9 -16.423 -1.603 -6.963 48 2HB PRO 9 2HB PRO 9 -16.994 -1.089 -5.388 49 1HG PRO 9 1HG PRO 9 -16.083 0.567 -7.662 50 2HG PRO 9 2HG PRO 9 -17.038 1.042 -6.272 51 1HD PRO 9 1HD PRO 9 -14.251 1.568 -6.701 52 2HD PRO 9 2HD PRO 9 -15.179 1.941 -5.261 53 H GLU 10 H GLU 10 -13.096 -0.348 -7.217 54 HA GLU 10 HA GLU 10 -12.731 -2.717 -8.667 55 1HB GLU 10 1HB GLU 10 -11.357 -0.034 -8.533 56 2HB GLU 10 2HB GLU 10 -10.565 -1.337 -9.397 57 1HG GLU 10 1HG GLU 10 -11.954 -0.056 -10.962 58 2HG GLU 10 2HG GLU 10 -12.620 -1.667 -10.785 59 H ASN 11 H ASN 11 -11.410 -1.457 -5.671 60 HA ASN 11 HA ASN 11 -8.948 -2.658 -5.666 61 1HB ASN 11 1HB ASN 11 -10.079 -1.044 -3.934 62 2HB ASN 11 2HB ASN 11 -10.744 -2.492 -3.204 63 1HD2 ASN 11 1HD2 ASN 11 -8.609 -0.392 -2.525 64 2HD2 ASN 11 2HD2 ASN 11 -7.256 -1.309 -1.952 65 HA PRO 12 HA PRO 12 -10.515 -6.766 -5.742 66 1HB PRO 12 1HB PRO 12 -8.154 -8.090 -6.115 67 2HB PRO 12 2HB PRO 12 -9.062 -7.362 -7.426 68 1HG PRO 12 1HG PRO 12 -6.579 -6.406 -6.137 69 2HG PRO 12 2HG PRO 12 -7.258 -5.949 -7.686 70 1HD PRO 12 1HD PRO 12 -7.339 -4.423 -5.259 71 2HD PRO 12 2HD PRO 12 -8.116 -4.019 -6.777 72 H CYS 13 H CYS 13 -8.540 -5.458 -3.373 73 HA CYS 13 HA CYS 13 -8.454 -7.795 -1.757 74 1HB CYS 13 1HB CYS 13 -8.081 -4.878 -1.045 75 2HB CYS 13 2HB CYS 13 -7.776 -6.225 0.034 76 H CYS 14 H CYS 14 -10.834 -5.429 -2.676 77 HA CYS 14 HA CYS 14 -12.537 -6.363 -0.481 78 1HB CYS 14 1HB CYS 14 -12.446 -3.735 -1.937 79 2HB CYS 14 2HB CYS 14 -13.923 -4.279 -1.166 80 H ASP 15 H ASP 15 -14.750 -7.017 -1.119 81 HA ASP 15 HA ASP 15 -15.115 -7.558 -3.893 82 1HB ASP 15 1HB ASP 15 -16.095 -8.883 -1.909 83 2HB ASP 15 2HB ASP 15 -17.209 -7.551 -1.675 84 H ALA 16 H ALA 16 -16.750 -6.459 -5.248 85 HA ALA 16 HA ALA 16 -16.696 -3.662 -4.811 86 1HB ALA 16 1HB ALA 16 -17.956 -3.618 -6.955 87 2HB ALA 16 2HB ALA 16 -16.520 -4.666 -7.039 88 3HB ALA 16 3HB ALA 16 -18.138 -5.386 -6.864 89 H ALA 17 H ALA 17 -19.021 -6.284 -4.202 90 HA ALA 17 HA ALA 17 -21.303 -4.596 -4.221 91 1HB ALA 17 1HB ALA 17 -22.440 -6.620 -3.378 92 2HB ALA 17 2HB ALA 17 -21.372 -7.008 -4.749 93 3HB ALA 17 3HB ALA 17 -20.860 -7.389 -3.086 94 H THR 18 H THR 18 -19.255 -6.103 -1.637 95 HA THR 18 HA THR 18 -20.851 -4.751 0.383 96 HB THR 18 HB THR 18 -19.432 -6.169 1.906 97 HG1 THR 18 HG1 THR 18 -17.742 -7.336 0.892 98 1HG2 THR 18 1HG2 THR 18 -20.313 -7.822 -0.511 99 2HG2 THR 18 2HG2 THR 18 -20.201 -8.358 1.181 100 3HG2 THR 18 3HG2 THR 18 -21.463 -7.200 0.696 101 H CYS 19 H CYS 19 -17.879 -4.311 -1.411 102 HA CYS 19 HA CYS 19 -16.443 -2.650 -1.422 103 1HB CYS 19 1HB CYS 19 -18.623 -1.322 -0.844 104 2HB CYS 19 2HB CYS 19 -17.886 -1.147 0.737 105 H LYS 20 H LYS 20 -16.169 -5.009 0.307 106 HA LYS 20 HA LYS 20 -14.673 -3.919 2.554 107 1HB LYS 20 1HB LYS 20 -17.262 -4.423 3.003 108 2HB LYS 20 2HB LYS 20 -16.660 -6.056 3.193 109 1HG LYS 20 1HG LYS 20 -15.237 -5.465 5.006 110 2HG LYS 20 2HG LYS 20 -15.245 -3.764 4.587 111 1HD LYS 20 1HD LYS 20 -17.844 -5.120 5.358 112 2HD LYS 20 2HD LYS 20 -16.719 -4.640 6.613 113 1HE LYS 20 1HE LYS 20 -17.824 -2.761 4.469 114 2HE LYS 20 2HE LYS 20 -18.444 -2.875 6.105 115 1HZ LYS 20 1HZ LYS 20 -16.750 -1.078 5.744 116 2HZ LYS 20 2HZ LYS 20 -16.364 -2.089 6.961 117 H LEU 21 H LEU 21 -13.411 -5.723 3.688 118 HA LEU 21 HA LEU 21 -11.786 -6.574 1.612 119 1HB LEU 21 1HB LEU 21 -11.844 -7.261 4.549 120 2HB LEU 21 2HB LEU 21 -10.581 -7.806 3.462 121 HG LEU 21 HG LEU 21 -11.251 -4.882 3.854 122 1HD1 LEU 21 1HD1 LEU 21 -9.354 -4.756 5.401 123 2HD1 LEU 21 2HD1 LEU 21 -10.640 -5.821 6.020 124 3HD1 LEU 21 3HD1 LEU 21 -9.165 -6.524 5.316 125 1HD2 LEU 21 1HD2 LEU 21 -8.911 -4.591 3.005 126 2HD2 LEU 21 2HD2 LEU 21 -8.892 -6.331 2.630 127 3HD2 LEU 21 3HD2 LEU 21 -10.059 -5.258 1.820 128 H ARG 22 H ARG 22 -11.720 -8.368 0.351 129 HA ARG 22 HA ARG 22 -13.803 -10.241 0.634 130 1HB ARG 22 1HB ARG 22 -11.926 -9.453 -1.383 131 2HB ARG 22 2HB ARG 22 -11.665 -11.166 -1.124 132 1HG ARG 22 1HG ARG 22 -13.781 -11.757 -1.882 133 2HG ARG 22 2HG ARG 22 -14.526 -10.280 -1.303 134 1HD ARG 22 1HD ARG 22 -14.461 -10.315 -3.784 135 2HD ARG 22 2HD ARG 22 -13.493 -8.993 -3.159 136 HE ARG 22 HE ARG 22 -11.773 -11.243 -3.421 137 1HH1 ARG 22 2HH2 ARG 22 -13.518 -8.923 -5.449 138 2HH1 ARG 22 1HH2 ARG 22 -12.520 -9.196 -6.839 139 1HH2 ARG 22 1HH1 ARG 22 -10.712 -10.762 -6.695 140 HA PRO 23 HA PRO 23 -10.242 -13.195 1.527 141 1HB PRO 23 1HB PRO 23 -7.670 -12.318 1.819 142 2HB PRO 23 2HB PRO 23 -8.332 -12.852 0.287 143 1HG PRO 23 1HG PRO 23 -7.774 -10.098 1.206 144 2HG PRO 23 2HG PRO 23 -8.025 -10.682 -0.428 145 1HD PRO 23 1HD PRO 23 -9.910 -9.247 1.189 146 2HD PRO 23 2HD PRO 23 -10.197 -9.930 -0.399 147 H GLY 24 H GLY 24 -8.551 -13.892 3.389 148 1HA GLY 24 1HA GLY 24 -9.320 -12.625 5.844 149 2HA GLY 24 2HA GLY 24 -8.050 -13.808 5.598 150 H ALA 25 H ALA 25 -8.827 -10.335 4.818 151 HA ALA 25 HA ALA 25 -5.946 -9.893 4.563 152 1HB ALA 25 1HB ALA 25 -7.222 -7.629 3.632 153 2HB ALA 25 2HB ALA 25 -6.718 -9.008 2.626 154 3HB ALA 25 3HB ALA 25 -8.389 -8.911 3.229 155 H GLN 26 H GLN 26 -5.150 -7.689 5.352 156 HA GLN 26 HA GLN 26 -6.563 -6.970 7.783 157 1HB GLN 26 1HB GLN 26 -3.769 -6.278 6.778 158 2HB GLN 26 2HB GLN 26 -4.455 -5.628 8.254 159 1HG GLN 26 1HG GLN 26 -4.689 -7.884 9.206 160 2HG GLN 26 2HG GLN 26 -4.191 -8.618 7.695 161 1HE2 GLN 26 1HE2 GLN 26 -3.224 -7.387 10.674 162 2HE2 GLN 26 2HE2 GLN 26 -1.505 -7.388 10.459 163 H CYS 27 H CYS 27 -5.381 -5.683 4.635 164 HA CYS 27 HA CYS 27 -7.050 -3.345 5.023 165 1HB CYS 27 1HB CYS 27 -5.190 -1.824 4.389 166 2HB CYS 27 2HB CYS 27 -5.049 -2.531 5.987 167 H GLY 28 H GLY 28 -7.136 -2.070 2.871 168 1HA GLY 28 1HA GLY 28 -6.356 -3.773 0.578 169 2HA GLY 28 2HA GLY 28 -7.833 -2.830 0.625 170 H GLU 29 H GLU 29 -5.552 -1.007 2.328 171 HA GLU 29 HA GLU 29 -4.943 0.518 -0.048 172 1HB GLU 29 1HB GLU 29 -6.940 1.338 2.080 173 2HB GLU 29 2HB GLU 29 -6.057 2.555 1.181 174 1HG GLU 29 1HG GLU 29 -7.626 0.318 -0.178 175 2HG GLU 29 2HG GLU 29 -8.338 1.871 0.211 176 H GLY 30 H GLY 30 -3.477 2.373 0.412 177 1HA GLY 30 1HA GLY 30 -2.149 3.566 1.995 178 2HA GLY 30 2HA GLY 30 -2.145 2.158 3.037 179 H LEU 31 H LEU 31 0.181 3.657 1.960 180 HA LEU 31 HA LEU 31 1.231 2.414 -0.306 181 1HB LEU 31 1HB LEU 31 2.257 4.151 1.884 182 2HB LEU 31 2HB LEU 31 3.433 3.304 0.900 183 HG LEU 31 HG LEU 31 2.923 5.635 0.160 184 1HD1 LEU 31 1HD1 LEU 31 3.872 3.901 -1.348 185 2HD1 LEU 31 2HD1 LEU 31 2.223 3.532 -1.905 186 3HD1 LEU 31 3HD1 LEU 31 2.920 5.144 -2.195 187 1HD2 LEU 31 1HD2 LEU 31 0.242 4.497 -0.676 188 2HD2 LEU 31 2HD2 LEU 31 0.509 5.604 0.693 189 3HD2 LEU 31 3HD2 LEU 31 0.847 6.145 -0.969 190 H CYS 32 H CYS 32 1.161 1.494 3.128 191 HA CYS 32 HA CYS 32 3.322 -0.398 2.643 192 1HB CYS 32 1HB CYS 32 2.184 0.886 5.106 193 2HB CYS 32 2HB CYS 32 3.079 -0.616 5.236 194 H CYS 33 H CYS 33 0.257 -0.471 1.897 195 HA CYS 33 HA CYS 33 -0.412 -2.931 3.299 196 1HB CYS 33 1HB CYS 33 -2.093 -1.088 3.049 197 2HB CYS 33 2HB CYS 33 -2.079 -1.366 1.320 198 H GLU 34 H GLU 34 0.712 -4.645 2.382 199 HA GLU 34 HA GLU 34 0.509 -4.836 -0.521 200 1HB GLU 34 1HB GLU 34 2.841 -5.642 1.267 201 2HB GLU 34 2HB GLU 34 2.708 -6.114 -0.415 202 1HG GLU 34 1HG GLU 34 2.607 -3.701 -1.082 203 2HG GLU 34 2HG GLU 34 2.748 -3.232 0.601 204 H GLN 35 H GLN 35 -0.071 -6.884 -1.373 205 HA GLN 35 HA GLN 35 -1.236 -8.714 -1.369 206 1HB GLN 35 1HB GLN 35 0.977 -9.468 -0.162 207 2HB GLN 35 2HB GLN 35 -0.025 -9.579 1.271 208 1HG GLN 35 1HG GLN 35 -1.602 -11.095 0.012 209 2HG GLN 35 2HG GLN 35 -0.532 -11.025 -1.374 210 1HE2 GLN 35 1HE2 GLN 35 -1.421 -13.183 0.538 211 2HE2 GLN 35 2HE2 GLN 35 0.031 -13.969 1.063 212 H CYS 36 H CYS 36 -2.331 -6.321 -0.040 213 HA CYS 36 HA CYS 36 -4.161 -5.736 1.019 214 1HB CYS 36 1HB CYS 36 -4.947 -8.641 1.234 215 2HB CYS 36 2HB CYS 36 -5.995 -7.237 1.266 216 H LYS 37 H LYS 37 -1.595 -6.532 2.407 217 HA LYS 37 HA LYS 37 -2.711 -6.819 5.082 218 1HB LYS 37 1HB LYS 37 -0.715 -8.697 3.815 219 2HB LYS 37 2HB LYS 37 -0.786 -8.470 5.551 220 1HG LYS 37 1HG LYS 37 -3.234 -9.060 5.506 221 2HG LYS 37 2HG LYS 37 -3.119 -9.344 3.780 222 1HD LYS 37 1HD LYS 37 -1.299 -10.794 5.742 223 2HD LYS 37 2HD LYS 37 -2.903 -11.398 5.375 224 1HE LYS 37 1HE LYS 37 -2.292 -11.390 2.914 225 2HE LYS 37 2HE LYS 37 -0.666 -10.905 3.352 226 1HZ LYS 37 1HZ LYS 37 -0.860 -13.327 3.106 227 2HZ LYS 37 2HZ LYS 37 -0.445 -12.957 4.636 228 H PHE 38 H PHE 38 -0.943 -6.336 6.769 229 HA PHE 38 HA PHE 38 0.290 -3.900 6.016 230 1HB PHE 38 1HB PHE 38 0.194 -5.783 8.418 231 2HB PHE 38 2HB PHE 38 1.330 -4.450 8.443 232 HD1 PHE 38 HD1 PHE 38 -2.247 -4.834 7.412 233 HD2 PHE 38 HD2 PHE 38 0.593 -2.698 9.730 234 HE1 PHE 38 HE1 PHE 38 -4.062 -3.304 8.226 235 HE2 PHE 38 HE2 PHE 38 -1.221 -1.168 10.544 236 HZ PHE 38 HZ PHE 38 -3.528 -1.489 9.783 237 H SER 39 H SER 39 2.353 -3.498 5.293 238 HA SER 39 HA SER 39 3.654 -5.790 4.307 239 1HB SER 39 1HB SER 39 3.630 -3.832 2.922 240 2HB SER 39 2HB SER 39 4.247 -2.812 4.206 241 HG SER 39 HG SER 39 5.782 -3.612 2.429 242 H ARG 40 H ARG 40 6.384 -5.375 4.436 243 HA ARG 40 HA ARG 40 6.670 -6.371 7.096 244 1HB ARG 40 1HB ARG 40 7.605 -7.546 5.050 245 2HB ARG 40 2HB ARG 40 8.725 -6.216 4.833 246 1HG ARG 40 1HG ARG 40 9.675 -6.654 7.114 247 2HG ARG 40 2HG ARG 40 8.568 -7.998 7.312 248 1HD ARG 40 1HD ARG 40 10.800 -8.796 6.571 249 2HD ARG 40 2HD ARG 40 9.579 -9.162 5.368 250 HE ARG 40 HE ARG 40 10.672 -7.737 3.877 251 1HH1 ARG 40 2HH2 ARG 40 11.890 -7.107 7.139 252 2HH1 ARG 40 1HH2 ARG 40 12.921 -5.807 6.641 253 1HH2 ARG 40 1HH1 ARG 40 13.068 -5.257 4.313 254 H ALA 41 H ALA 41 8.069 -5.511 8.716 255 HA ALA 41 HA ALA 41 8.481 -2.761 8.714 256 1HB ALA 41 1HB ALA 41 9.870 -4.926 10.346 257 2HB ALA 41 2HB ALA 41 9.747 -3.202 10.769 258 3HB ALA 41 3HB ALA 41 8.282 -4.213 10.721 259 H GLY 42 H GLY 42 9.805 -1.635 7.375 260 1HA GLY 42 1HA GLY 42 12.071 -0.954 7.101 261 2HA GLY 42 2HA GLY 42 12.570 -2.634 7.119 262 H LYS 43 H LYS 43 9.774 -2.855 5.416 263 HA LYS 43 HA LYS 43 11.060 -3.014 2.909 264 1HB LYS 43 1HB LYS 43 9.023 -4.310 3.778 265 2HB LYS 43 2HB LYS 43 8.077 -2.889 3.383 266 1HG LYS 43 1HG LYS 43 7.908 -4.034 1.367 267 2HG LYS 43 2HG LYS 43 9.337 -3.076 1.034 268 1HD LYS 43 1HD LYS 43 10.156 -5.165 0.441 269 2HD LYS 43 2HD LYS 43 10.598 -5.171 2.137 270 1HE LYS 43 1HE LYS 43 8.249 -6.248 2.552 271 2HE LYS 43 2HE LYS 43 8.217 -6.534 0.823 272 1HZ LYS 43 1HZ LYS 43 9.174 -8.433 1.979 273 2HZ LYS 43 2HZ LYS 43 10.336 -7.752 1.063 274 H ILE 44 H ILE 44 11.137 -1.593 1.180 275 HA ILE 44 HA ILE 44 10.884 1.146 1.844 276 HB ILE 44 HB ILE 44 11.368 -0.199 -0.816 277 1HG1 ILE 44 1HG1 ILE 44 13.089 -0.951 0.590 278 2HG1 ILE 44 2HG1 ILE 44 13.779 0.405 -0.279 279 1HG2 ILE 44 1HG2 ILE 44 10.689 2.048 -1.220 280 2HG2 ILE 44 2HG2 ILE 44 11.713 2.664 0.099 281 3HG2 ILE 44 3HG2 ILE 44 12.462 1.995 -1.370 282 1HD1 ILE 44 1HD1 ILE 44 14.418 0.781 1.978 283 2HD1 ILE 44 2HD1 ILE 44 13.023 1.862 1.745 284 3HD1 ILE 44 3HD1 ILE 44 12.817 0.314 2.599 285 H CYS 45 H CYS 45 9.110 2.412 1.798 286 HA CYS 45 HA CYS 45 6.739 1.303 0.563 287 1HB CYS 45 1HB CYS 45 5.499 2.894 1.803 288 2HB CYS 45 2HB CYS 45 6.686 2.187 2.881 289 H ARG 46 H ARG 46 9.159 3.913 0.244 290 HA ARG 46 HA ARG 46 7.828 4.797 -2.152 291 1HB ARG 46 1HB ARG 46 7.058 6.144 -0.028 292 2HB ARG 46 2HB ARG 46 8.661 6.850 -0.062 293 1HG ARG 46 1HG ARG 46 8.300 7.714 -2.334 294 2HG ARG 46 2HG ARG 46 6.772 6.866 -2.461 295 1HD ARG 46 1HD ARG 46 7.368 9.051 -0.406 296 2HD ARG 46 2HD ARG 46 6.503 9.312 -1.908 297 HE ARG 46 HE ARG 46 4.715 7.829 -1.082 298 1HH1 ARG 46 2HH2 ARG 46 7.250 8.088 1.336 299 2HH1 ARG 46 1HH2 ARG 46 6.162 8.263 2.673 300 1HH2 ARG 46 1HH1 ARG 46 3.803 8.023 2.279 301 H ILE 47 H ILE 47 9.292 5.741 -3.675 302 HA ILE 47 HA ILE 47 12.070 5.256 -3.052 303 HB ILE 47 HB ILE 47 10.794 6.195 -5.622 304 1HG1 ILE 47 1HG1 ILE 47 9.737 4.135 -5.090 305 2HG1 ILE 47 2HG1 ILE 47 10.961 3.787 -6.295 306 1HG2 ILE 47 1HG2 ILE 47 12.826 5.346 -6.674 307 2HG2 ILE 47 2HG2 ILE 47 13.202 6.613 -5.482 308 3HG2 ILE 47 3HG2 ILE 47 13.481 4.902 -5.079 309 1HD1 ILE 47 1HD1 ILE 47 11.161 2.078 -4.610 310 2HD1 ILE 47 2HD1 ILE 47 12.540 3.176 -4.368 311 3HD1 ILE 47 3HD1 ILE 47 11.122 3.277 -3.296 312 HA PRO 48 HA PRO 48 12.867 9.459 -2.229 313 1HB PRO 48 1HB PRO 48 15.592 9.319 -2.065 314 2HB PRO 48 2HB PRO 48 14.530 8.936 -0.724 315 1HG PRO 48 1HG PRO 48 16.050 7.096 -2.467 316 2HG PRO 48 2HG PRO 48 15.341 6.785 -0.895 317 1HD PRO 48 1HD PRO 48 14.307 5.955 -3.439 318 2HD PRO 48 2HD PRO 48 13.540 5.746 -1.876 319 H ARG 49 H ARG 49 14.060 11.399 -3.103 320 HA ARG 49 HA ARG 49 15.479 10.685 -5.505 321 1HB ARG 49 1HB ARG 49 14.529 12.669 -6.734 322 2HB ARG 49 2HB ARG 49 13.318 11.451 -6.384 323 1HG ARG 49 1HG ARG 49 12.632 12.757 -4.339 324 2HG ARG 49 2HG ARG 49 13.801 13.993 -4.758 325 1HD ARG 49 1HD ARG 49 12.630 14.356 -6.946 326 2HD ARG 49 2HD ARG 49 11.457 13.126 -6.520 327 HE ARG 49 HE ARG 49 11.551 15.039 -4.397 328 1HH1 ARG 49 2HH2 ARG 49 10.493 14.812 -7.770 329 2HH1 ARG 49 1HH2 ARG 49 9.264 16.020 -7.596 330 1HH2 ARG 49 1HH1 ARG 49 8.953 17.078 -5.468 331 H GLY 50 H GLY 50 17.017 12.503 -6.179 332 1HA GLY 50 1HA GLY 50 18.489 14.159 -5.700 333 2HA GLY 50 2HA GLY 50 17.527 14.618 -4.309 334 H ASP 51 H ASP 51 18.254 14.095 -2.267 335 HA ASP 51 HA ASP 51 20.040 11.813 -2.096 336 1HB ASP 51 1HB ASP 51 21.330 14.010 -2.042 337 2HB ASP 51 2HB ASP 51 20.442 14.442 -0.595 338 H MET 52 H MET 52 17.105 12.386 -1.550 339 HA MET 52 HA MET 52 16.841 12.604 1.254 340 1HB MET 52 1HB MET 52 15.080 12.060 -1.137 341 2HB MET 52 2HB MET 52 14.457 11.536 0.415 342 1HG MET 52 1HG MET 52 13.657 13.791 0.090 343 2HG MET 52 2HG MET 52 14.913 13.887 1.309 344 1HE MET 52 1HE MET 52 17.282 14.838 0.950 345 2HE MET 52 2HE MET 52 17.299 16.338 -0.008 346 3HE MET 52 3HE MET 52 16.029 16.075 1.211 347 HA PRO 53 HA PRO 53 17.057 8.349 2.301 348 1HB PRO 53 1HB PRO 53 15.471 8.249 4.523 349 2HB PRO 53 2HB PRO 53 17.137 8.787 4.559 350 1HG PRO 53 1HG PRO 53 14.665 10.399 4.718 351 2HG PRO 53 2HG PRO 53 16.298 10.846 5.171 352 1HD PRO 53 1HD PRO 53 14.893 11.647 2.801 353 2HD PRO 53 2HD PRO 53 16.564 11.999 3.199 354 H ASP 54 H ASP 54 16.149 6.345 1.904 355 HA ASP 54 HA ASP 54 13.707 6.406 0.546 356 1HB ASP 54 1HB ASP 54 13.852 3.871 0.833 357 2HB ASP 54 2HB ASP 54 15.230 4.621 0.052 358 H ASP 55 H ASP 55 11.595 6.149 1.370 359 HA ASP 55 HA ASP 55 11.391 6.256 4.218 360 1HB ASP 55 1HB ASP 55 9.254 6.294 2.034 361 2HB ASP 55 2HB ASP 55 8.945 6.600 3.732 362 H ARG 56 H ARG 56 10.067 4.676 5.485 363 HA ARG 56 HA ARG 56 10.203 2.099 4.140 364 1HB ARG 56 1HB ARG 56 11.387 2.930 6.828 365 2HB ARG 56 2HB ARG 56 11.138 1.246 6.411 366 1HG ARG 56 1HG ARG 56 12.632 1.419 4.487 367 2HG ARG 56 2HG ARG 56 12.727 3.162 4.645 368 1HD ARG 56 1HD ARG 56 13.907 2.960 6.797 369 2HD ARG 56 2HD ARG 56 13.683 1.223 6.805 370 HE ARG 56 HE ARG 56 15.014 1.986 4.375 371 1HH1 ARG 56 2HH2 ARG 56 15.647 1.787 7.855 372 2HH1 ARG 56 1HH2 ARG 56 17.333 1.442 7.654 373 1HH2 ARG 56 1HH1 ARG 56 18.254 1.334 5.443 374 H CYS 57 H CYS 57 8.856 0.382 5.158 375 HA CYS 57 HA CYS 57 6.557 1.427 6.512 376 1HB CYS 57 1HB CYS 57 7.331 -1.398 5.756 377 2HB CYS 57 2HB CYS 57 5.808 -0.946 6.494 378 H THR 58 H THR 58 6.006 1.016 8.725 379 HA THR 58 HA THR 58 8.210 0.238 10.435 380 HB THR 58 HB THR 58 6.329 0.770 12.181 381 HG1 THR 58 HG1 THR 58 4.515 1.817 11.147 382 1HG2 THR 58 1HG2 THR 58 8.025 2.499 11.633 383 2HG2 THR 58 2HG2 THR 58 7.157 2.891 10.130 384 3HG2 THR 58 3HG2 THR 58 6.410 3.244 11.706 385 H GLY 59 H GLY 59 5.479 -1.265 8.857 386 1HA GLY 59 1HA GLY 59 4.636 -3.361 9.034 387 2HA GLY 59 2HA GLY 59 5.865 -3.761 10.219 388 H GLN 60 H GLN 60 4.158 -0.811 10.920 389 HA GLN 60 HA GLN 60 2.241 -2.294 12.536 390 1HB GLN 60 1HB GLN 60 4.001 0.037 13.376 391 2HB GLN 60 2HB GLN 60 2.524 -0.350 14.234 392 1HG GLN 60 1HG GLN 60 4.728 -2.398 13.725 393 2HG GLN 60 2HG GLN 60 4.664 -1.409 15.170 394 1HE2 GLN 60 1HE2 GLN 60 3.477 -4.148 13.522 395 2HE2 GLN 60 2HE2 GLN 60 2.326 -4.706 14.689 396 H SER 61 H SER 61 2.362 -0.719 9.830 397 HA SER 61 HA SER 61 -0.087 0.681 10.285 398 1HB SER 61 1HB SER 61 1.599 2.421 10.825 399 2HB SER 61 2HB SER 61 2.383 2.165 9.279 400 HG SER 61 HG SER 61 -0.221 3.284 9.803 401 H ALA 62 H ALA 62 -1.369 0.646 8.407 402 HA ALA 62 HA ALA 62 -0.349 -0.762 6.138 403 1HB ALA 62 1HB ALA 62 -2.972 0.686 6.685 404 2HB ALA 62 2HB ALA 62 -2.647 -0.324 5.256 405 3HB ALA 62 3HB ALA 62 -2.656 -1.055 6.879 406 H ASP 63 H ASP 63 -0.621 2.590 7.199 407 HA ASP 63 HA ASP 63 0.011 3.506 4.542 408 1HB ASP 63 1HB ASP 63 -1.491 4.903 5.863 409 2HB ASP 63 2HB ASP 63 -0.384 4.908 7.221 410 H CYS 64 H CYS 64 2.053 4.854 4.225 411 HA CYS 64 HA CYS 64 4.232 3.979 5.888 412 1HB CYS 64 1HB CYS 64 4.277 4.341 3.342 413 2HB CYS 64 2HB CYS 64 4.373 6.052 3.707 414 HA PRO 65 HA PRO 65 3.911 7.652 8.357 415 1HB PRO 65 1HB PRO 65 5.936 7.046 10.091 416 2HB PRO 65 2HB PRO 65 4.278 6.533 10.336 417 1HG PRO 65 1HG PRO 65 6.599 4.935 9.442 418 2HG PRO 65 2HG PRO 65 5.069 4.381 10.094 419 1HD PRO 65 1HD PRO 65 5.875 4.347 7.341 420 2HD PRO 65 2HD PRO 65 4.305 3.901 7.980 421 H ARG 66 H ARG 66 7.265 6.575 8.106 422 HA ARG 66 HA ARG 66 7.842 8.539 6.200 423 1HB ARG 66 1HB ARG 66 7.592 9.906 8.387 424 2HB ARG 66 2HB ARG 66 9.031 9.086 8.959 425 1HG ARG 66 1HG ARG 66 10.138 9.884 6.725 426 2HG ARG 66 2HG ARG 66 8.771 10.970 6.586 427 1HD ARG 66 1HD ARG 66 10.498 12.225 7.702 428 2HD ARG 66 2HD ARG 66 9.324 11.823 8.941 429 HE ARG 66 HE ARG 66 10.883 10.369 9.949 430 1HH1 ARG 66 2HH2 ARG 66 12.014 11.184 6.693 431 2HH1 ARG 66 1HH2 ARG 66 13.640 10.666 6.992 432 1HH2 ARG 66 1HH1 ARG 66 14.203 9.743 9.131 433 H TYR 67 H TYR 67 9.223 6.767 9.063 434 HA TYR 67 HA TYR 67 10.998 5.301 7.342 435 1HB TYR 67 1HB TYR 67 11.953 7.708 7.941 436 2HB TYR 67 2HB TYR 67 12.094 7.099 9.578 437 HD1 TYR 67 HD1 TYR 67 13.895 5.662 10.217 438 HD2 TYR 67 HD2 TYR 67 13.292 6.633 6.095 439 HE1 TYR 67 HE1 TYR 67 16.165 4.670 9.645 440 HE2 TYR 67 HE2 TYR 67 15.564 5.637 5.536 441 HH TYR 67 HH TYR 67 17.493 4.034 8.032 442 H HIS 68 H HIS 68 12.395 3.760 8.686 443 HA HIS 68 HA HIS 68 10.663 2.658 10.691 444 1HB HIS 68 1HB HIS 68 11.640 1.194 9.032 445 2HB HIS 68 2HB HIS 68 13.261 1.708 9.458 446 HD1 HIS 68 HD1 HIS 68 10.442 -0.498 10.618 447 HD2 HIS 68 HD2 HIS 68 14.316 0.561 11.828 448 HE1 HIS 68 HE1 HIS 68 11.103 -2.163 12.435 Start of MODEL 7 1 1H GLY 1 1H GLY 1 -21.682 8.776 2.128 2 2H GLY 1 2H GLY 1 -21.012 7.405 1.485 3 3H GLY 1 3H GLY 1 -22.654 7.615 1.457 4 1HA GLY 1 1HA GLY 1 -21.361 7.691 4.030 5 2HA GLY 1 2HA GLY 1 -22.956 7.104 3.600 6 H LYS 2 H LYS 2 -22.426 5.139 4.895 7 HA LYS 2 HA LYS 2 -21.418 3.243 5.405 8 1HB LYS 2 1HB LYS 2 -22.188 3.000 2.794 9 2HB LYS 2 2HB LYS 2 -20.482 2.621 2.670 10 1HG LYS 2 1HG LYS 2 -20.867 1.046 4.717 11 2HG LYS 2 2HG LYS 2 -22.578 1.244 4.392 12 1HD LYS 2 1HD LYS 2 -20.544 0.275 2.328 13 2HD LYS 2 2HD LYS 2 -21.556 -0.789 3.284 14 1HE LYS 2 1HE LYS 2 -23.579 0.546 2.344 15 2HE LYS 2 2HE LYS 2 -22.450 1.243 1.198 16 1HZ LYS 2 1HZ LYS 2 -21.909 -1.010 0.439 17 2HZ LYS 2 2HZ LYS 2 -22.931 -1.672 1.520 18 H GLU 3 H GLU 3 -19.059 2.001 4.125 19 HA GLU 3 HA GLU 3 -17.059 4.031 4.137 20 1HB GLU 3 1HB GLU 3 -17.681 2.933 6.619 21 2HB GLU 3 2HB GLU 3 -16.336 1.937 6.100 22 1HG GLU 3 1HG GLU 3 -16.296 4.992 6.078 23 2HG GLU 3 2HG GLU 3 -15.661 4.019 7.389 24 H CYS 4 H CYS 4 -15.022 3.255 3.259 25 HA CYS 4 HA CYS 4 -15.209 0.516 2.235 26 1HB CYS 4 1HB CYS 4 -13.697 2.844 1.032 27 2HB CYS 4 2HB CYS 4 -13.771 1.215 0.392 28 H ASP 5 H ASP 5 -13.487 -0.880 2.782 29 HA ASP 5 HA ASP 5 -11.368 0.144 4.375 30 1HB ASP 5 1HB ASP 5 -11.894 -2.545 3.038 31 2HB ASP 5 2HB ASP 5 -10.441 -2.236 3.968 32 H CYS 6 H CYS 6 -12.118 -0.389 0.972 33 HA CYS 6 HA CYS 6 -9.290 -0.123 0.275 34 1HB CYS 6 1HB CYS 6 -11.564 -1.060 -1.485 35 2HB CYS 6 2HB CYS 6 -9.859 -1.042 -1.892 36 H SER 7 H SER 7 -8.915 1.283 -1.755 37 HA SER 7 HA SER 7 -10.504 3.655 -1.532 38 1HB SER 7 1HB SER 7 -8.291 3.201 -3.555 39 2HB SER 7 2HB SER 7 -8.815 4.713 -2.842 40 HG SER 7 HG SER 7 -6.822 3.978 -1.896 41 H SER 8 H SER 8 -10.209 0.796 -3.573 42 HA SER 8 HA SER 8 -11.775 2.140 -5.632 43 1HB SER 8 1HB SER 8 -10.180 -0.419 -6.013 44 2HB SER 8 2HB SER 8 -10.803 0.654 -7.252 45 HG SER 8 HG SER 8 -8.710 1.277 -5.347 46 HA PRO 9 HA PRO 9 -14.866 -0.941 -4.896 47 1HB PRO 9 1HB PRO 9 -16.349 -0.631 -7.169 48 2HB PRO 9 2HB PRO 9 -16.557 0.369 -5.746 49 1HG PRO 9 1HG PRO 9 -15.257 1.046 -8.313 50 2HG PRO 9 2HG PRO 9 -15.848 2.124 -7.064 51 1HD PRO 9 1HD PRO 9 -13.113 1.422 -7.572 52 2HD PRO 9 2HD PRO 9 -13.715 2.406 -6.253 53 H GLU 10 H GLU 10 -12.753 -0.875 -7.581 54 HA GLU 10 HA GLU 10 -13.583 -3.508 -8.381 55 1HB GLU 10 1HB GLU 10 -11.434 -1.626 -9.448 56 2HB GLU 10 2HB GLU 10 -11.785 -3.195 -10.142 57 1HG GLU 10 1HG GLU 10 -14.140 -2.494 -10.571 58 2HG GLU 10 2HG GLU 10 -13.817 -0.933 -9.844 59 H ASN 11 H ASN 11 -11.792 -2.332 -5.870 60 HA ASN 11 HA ASN 11 -9.411 -3.720 -6.041 61 1HB ASN 11 1HB ASN 11 -9.964 -1.924 -4.351 62 2HB ASN 11 2HB ASN 11 -11.050 -3.037 -3.542 63 1HD2 ASN 11 1HD2 ASN 11 -7.841 -1.980 -3.972 64 2HD2 ASN 11 2HD2 ASN 11 -7.029 -3.097 -2.926 65 HA PRO 12 HA PRO 12 -10.994 -7.746 -5.534 66 1HB PRO 12 1HB PRO 12 -8.660 -9.141 -5.255 67 2HB PRO 12 2HB PRO 12 -9.288 -8.624 -6.807 68 1HG PRO 12 1HG PRO 12 -7.040 -7.501 -5.252 69 2HG PRO 12 2HG PRO 12 -7.411 -7.293 -6.952 70 1HD PRO 12 1HD PRO 12 -7.863 -5.392 -4.852 71 2HD PRO 12 2HD PRO 12 -8.339 -5.232 -6.531 72 H CYS 13 H CYS 13 -8.948 -6.382 -3.113 73 HA CYS 13 HA CYS 13 -9.266 -8.495 -1.282 74 1HB CYS 13 1HB CYS 13 -8.611 -5.605 -0.682 75 2HB CYS 13 2HB CYS 13 -8.307 -6.990 0.347 76 H CYS 14 H CYS 14 -11.180 -5.692 -2.290 77 HA CYS 14 HA CYS 14 -12.975 -6.089 -0.027 78 1HB CYS 14 1HB CYS 14 -12.642 -3.858 -2.025 79 2HB CYS 14 2HB CYS 14 -14.086 -4.002 -1.041 80 H ASP 15 H ASP 15 -15.255 -6.641 -0.447 81 HA ASP 15 HA ASP 15 -15.902 -7.386 -3.127 82 1HB ASP 15 1HB ASP 15 -16.897 -8.445 -1.034 83 2HB ASP 15 2HB ASP 15 -17.737 -6.938 -0.728 84 H ALA 16 H ALA 16 -17.594 -6.218 -4.407 85 HA ALA 16 HA ALA 16 -17.015 -3.448 -4.358 86 1HB ALA 16 1HB ALA 16 -17.329 -4.740 -6.430 87 2HB ALA 16 2HB ALA 16 -19.017 -5.076 -5.977 88 3HB ALA 16 3HB ALA 16 -18.507 -3.408 -6.336 89 H ALA 17 H ALA 17 -19.612 -5.504 -3.086 90 HA ALA 17 HA ALA 17 -21.576 -3.446 -3.102 91 1HB ALA 17 1HB ALA 17 -22.067 -5.882 -3.279 92 2HB ALA 17 2HB ALA 17 -21.484 -6.100 -1.611 93 3HB ALA 17 3HB ALA 17 -22.931 -5.112 -1.926 94 H THR 18 H THR 18 -19.541 -5.035 -0.552 95 HA THR 18 HA THR 18 -20.512 -3.150 1.416 96 HB THR 18 HB THR 18 -18.995 -4.551 2.896 97 HG1 THR 18 HG1 THR 18 -17.760 -6.128 1.802 98 1HG2 THR 18 1HG2 THR 18 -20.665 -6.302 1.023 99 2HG2 THR 18 2HG2 THR 18 -20.230 -6.649 2.714 100 3HG2 THR 18 3HG2 THR 18 -21.375 -5.338 2.340 101 H CYS 19 H CYS 19 -17.869 -3.429 -0.856 102 HA CYS 19 HA CYS 19 -16.245 -2.032 -1.347 103 1HB CYS 19 1HB CYS 19 -18.076 -0.305 -0.606 104 2HB CYS 19 2HB CYS 19 -17.026 -0.065 0.776 105 H LYS 20 H LYS 20 -16.267 -4.090 0.944 106 HA LYS 20 HA LYS 20 -14.073 -3.008 2.538 107 1HB LYS 20 1HB LYS 20 -16.809 -3.728 3.516 108 2HB LYS 20 2HB LYS 20 -15.435 -4.119 4.531 109 1HG LYS 20 1HG LYS 20 -14.681 -1.777 4.509 110 2HG LYS 20 2HG LYS 20 -15.918 -1.346 3.345 111 1HD LYS 20 1HD LYS 20 -16.788 -0.661 5.469 112 2HD LYS 20 2HD LYS 20 -17.660 -2.128 5.066 113 1HE LYS 20 1HE LYS 20 -16.227 -3.466 6.538 114 2HE LYS 20 2HE LYS 20 -15.155 -2.108 6.811 115 1HZ LYS 20 1HZ LYS 20 -16.774 -2.407 8.629 116 2HZ LYS 20 2HZ LYS 20 -16.962 -0.947 7.931 117 H LEU 21 H LEU 21 -13.199 -4.890 4.036 118 HA LEU 21 HA LEU 21 -12.112 -6.509 2.041 119 1HB LEU 21 1HB LEU 21 -11.901 -6.680 5.050 120 2HB LEU 21 2HB LEU 21 -10.894 -7.565 3.922 121 HG LEU 21 HG LEU 21 -11.034 -4.550 3.874 122 1HD1 LEU 21 1HD1 LEU 21 -10.440 -5.162 6.151 123 2HD1 LEU 21 2HD1 LEU 21 -9.171 -6.256 5.550 124 3HD1 LEU 21 3HD1 LEU 21 -9.027 -4.501 5.295 125 1HD2 LEU 21 1HD2 LEU 21 -10.077 -5.643 1.908 126 2HD2 LEU 21 2HD2 LEU 21 -8.839 -4.740 2.813 127 3HD2 LEU 21 3HD2 LEU 21 -8.920 -6.513 2.943 128 H ARG 22 H ARG 22 -12.596 -8.536 1.286 129 HA ARG 22 HA ARG 22 -14.767 -9.926 2.503 130 1HB ARG 22 1HB ARG 22 -12.947 -11.200 0.450 131 2HB ARG 22 2HB ARG 22 -14.684 -11.353 0.623 132 1HG ARG 22 1HG ARG 22 -14.790 -8.819 0.002 133 2HG ARG 22 2HG ARG 22 -13.123 -8.999 -0.510 134 1HD ARG 22 1HD ARG 22 -15.438 -10.706 -1.548 135 2HD ARG 22 2HD ARG 22 -14.781 -9.315 -2.387 136 HE ARG 22 HE ARG 22 -12.562 -10.943 -1.865 137 1HH1 ARG 22 2HH2 ARG 22 -15.556 -11.160 -3.744 138 2HH1 ARG 22 1HH2 ARG 22 -14.966 -12.422 -4.774 139 1HH2 ARG 22 1HH1 ARG 22 -12.724 -13.220 -4.487 140 HA PRO 23 HA PRO 23 -11.380 -13.104 2.995 141 1HB PRO 23 1HB PRO 23 -8.736 -12.552 2.583 142 2HB PRO 23 2HB PRO 23 -9.806 -13.115 1.314 143 1HG PRO 23 1HG PRO 23 -8.747 -10.393 1.772 144 2HG PRO 23 2HG PRO 23 -9.450 -11.068 0.316 145 1HD PRO 23 1HD PRO 23 -10.717 -9.274 2.161 146 2HD PRO 23 2HD PRO 23 -11.456 -10.039 0.768 147 H GLY 24 H GLY 24 -9.468 -13.918 4.491 148 1HA GLY 24 1HA GLY 24 -9.593 -12.496 6.966 149 2HA GLY 24 2HA GLY 24 -8.544 -13.838 6.552 150 H ALA 25 H ALA 25 -9.004 -10.307 5.767 151 HA ALA 25 HA ALA 25 -6.125 -10.248 5.170 152 1HB ALA 25 1HB ALA 25 -7.108 -9.931 3.094 153 2HB ALA 25 2HB ALA 25 -8.552 -9.146 3.777 154 3HB ALA 25 3HB ALA 25 -7.018 -8.248 3.666 155 H GLN 26 H GLN 26 -5.208 -7.929 5.347 156 HA GLN 26 HA GLN 26 -6.268 -6.819 7.812 157 1HB GLN 26 1HB GLN 26 -3.555 -6.445 6.467 158 2HB GLN 26 2HB GLN 26 -4.027 -5.701 7.982 159 1HG GLN 26 1HG GLN 26 -4.340 -7.927 9.021 160 2HG GLN 26 2HG GLN 26 -3.988 -8.717 7.497 161 1HE2 GLN 26 1HE2 GLN 26 -2.742 -7.175 10.295 162 2HE2 GLN 26 2HE2 GLN 26 -1.048 -7.366 9.984 163 H CYS 27 H CYS 27 -5.081 -5.886 4.516 164 HA CYS 27 HA CYS 27 -6.677 -3.458 4.760 165 1HB CYS 27 1HB CYS 27 -4.787 -2.200 3.656 166 2HB CYS 27 2HB CYS 27 -4.591 -2.594 5.352 167 H GLY 28 H GLY 28 -6.766 -2.384 2.433 168 1HA GLY 28 1HA GLY 28 -6.772 -4.522 0.392 169 2HA GLY 28 2HA GLY 28 -7.822 -3.120 0.399 170 H GLU 29 H GLU 29 -5.811 -1.136 1.197 171 HA GLU 29 HA GLU 29 -4.109 -1.179 -1.147 172 1HB GLU 29 1HB GLU 29 -6.171 0.989 -0.553 173 2HB GLU 29 2HB GLU 29 -4.902 1.147 -1.751 174 1HG GLU 29 1HG GLU 29 -5.838 -1.117 -2.716 175 2HG GLU 29 2HG GLU 29 -7.260 -0.768 -1.753 176 H GLY 30 H GLY 30 -2.549 0.772 -1.116 177 1HA GLY 30 1HA GLY 30 -1.761 2.507 0.559 178 2HA GLY 30 2HA GLY 30 -1.738 1.173 1.694 179 H LEU 31 H LEU 31 0.555 2.795 0.823 180 HA LEU 31 HA LEU 31 1.979 1.489 -1.213 181 1HB LEU 31 1HB LEU 31 2.619 3.481 0.925 182 2HB LEU 31 2HB LEU 31 3.928 2.729 0.034 183 HG LEU 31 HG LEU 31 3.267 4.922 -0.880 184 1HD1 LEU 31 1HD1 LEU 31 2.593 2.756 -2.878 185 2HD1 LEU 31 2HD1 LEU 31 3.378 4.327 -3.166 186 3HD1 LEU 31 3HD1 LEU 31 4.243 3.047 -2.281 187 1HD2 LEU 31 1HD2 LEU 31 1.155 5.259 -2.002 188 2HD2 LEU 31 2HD2 LEU 31 0.643 3.598 -1.619 189 3HD2 LEU 31 3HD2 LEU 31 0.861 4.786 -0.311 190 H CYS 32 H CYS 32 1.506 0.858 2.234 191 HA CYS 32 HA CYS 32 3.777 -0.976 2.189 192 1HB CYS 32 1HB CYS 32 3.705 0.795 3.937 193 2HB CYS 32 2HB CYS 32 2.233 0.082 4.564 194 H CYS 33 H CYS 33 0.761 -1.123 1.166 195 HA CYS 33 HA CYS 33 0.030 -3.509 2.691 196 1HB CYS 33 1HB CYS 33 -1.618 -1.650 2.592 197 2HB CYS 33 2HB CYS 33 -1.689 -1.833 0.851 198 H GLU 34 H GLU 34 0.508 -5.448 1.697 199 HA GLU 34 HA GLU 34 -0.121 -5.575 -1.119 200 1HB GLU 34 1HB GLU 34 2.019 -7.296 -1.050 201 2HB GLU 34 2HB GLU 34 2.093 -5.649 -1.641 202 1HG GLU 34 1HG GLU 34 3.895 -5.959 -0.030 203 2HG GLU 34 2HG GLU 34 2.714 -4.872 0.675 204 H GLN 35 H GLN 35 -0.742 -7.755 -1.826 205 HA GLN 35 HA GLN 35 -1.890 -9.579 -1.564 206 1HB GLN 35 1HB GLN 35 0.436 -10.230 -0.529 207 2HB GLN 35 2HB GLN 35 -0.411 -10.222 1.004 208 1HG GLN 35 1HG GLN 35 -0.514 -12.487 0.184 209 2HG GLN 35 2HG GLN 35 -2.121 -11.817 -0.015 210 1HE2 GLN 35 1HE2 GLN 35 -3.030 -11.714 -1.959 211 2HE2 GLN 35 2HE2 GLN 35 -2.277 -12.144 -3.460 212 H CYS 36 H CYS 36 -2.822 -7.066 -0.266 213 HA CYS 36 HA CYS 36 -4.499 -6.379 0.970 214 1HB CYS 36 1HB CYS 36 -5.312 -9.237 1.486 215 2HB CYS 36 2HB CYS 36 -6.319 -7.803 1.513 216 H LYS 37 H LYS 37 -1.790 -7.157 2.067 217 HA LYS 37 HA LYS 37 -2.567 -7.347 4.875 218 1HB LYS 37 1HB LYS 37 -0.694 -9.214 3.418 219 2HB LYS 37 2HB LYS 37 -0.555 -8.938 5.142 220 1HG LYS 37 1HG LYS 37 -3.011 -9.554 5.379 221 2HG LYS 37 2HG LYS 37 -3.030 -9.962 3.675 222 1HD LYS 37 1HD LYS 37 -1.051 -11.216 5.627 223 2HD LYS 37 2HD LYS 37 -2.632 -11.909 5.324 224 1HE LYS 37 1HE LYS 37 -2.049 -11.946 2.833 225 2HE LYS 37 2HE LYS 37 -0.424 -11.450 3.264 226 1HZ LYS 37 1HZ LYS 37 -1.760 -13.941 4.179 227 2HZ LYS 37 2HZ LYS 37 -0.531 -13.852 3.115 228 H PHE 38 H PHE 38 -0.562 -6.828 6.304 229 HA PHE 38 HA PHE 38 0.597 -4.433 5.215 230 1HB PHE 38 1HB PHE 38 0.537 -5.972 7.857 231 2HB PHE 38 2HB PHE 38 1.678 -4.655 7.667 232 HD1 PHE 38 HD1 PHE 38 -1.911 -5.100 6.711 233 HD2 PHE 38 HD2 PHE 38 0.968 -2.788 8.803 234 HE1 PHE 38 HE1 PHE 38 -3.698 -3.459 7.354 235 HE2 PHE 38 HE2 PHE 38 -0.819 -1.146 9.446 236 HZ PHE 38 HZ PHE 38 -3.130 -1.501 8.714 237 H SER 39 H SER 39 2.750 -4.078 4.672 238 HA SER 39 HA SER 39 4.266 -6.455 4.224 239 1HB SER 39 1HB SER 39 4.308 -4.824 2.462 240 2HB SER 39 2HB SER 39 4.678 -3.517 3.569 241 HG SER 39 HG SER 39 6.390 -5.448 2.414 242 H ARG 40 H ARG 40 6.947 -5.649 4.600 243 HA ARG 40 HA ARG 40 6.789 -6.233 7.421 244 1HB ARG 40 1HB ARG 40 7.898 -7.737 5.544 245 2HB ARG 40 2HB ARG 40 9.253 -6.635 5.684 246 1HG ARG 40 1HG ARG 40 8.165 -7.672 8.272 247 2HG ARG 40 2HG ARG 40 8.935 -8.866 7.246 248 1HD ARG 40 1HD ARG 40 10.988 -7.461 7.116 249 2HD ARG 40 2HD ARG 40 10.220 -6.221 8.087 250 HE ARG 40 HE ARG 40 10.171 -8.816 9.410 251 1HH1 ARG 40 2HH2 ARG 40 12.169 -5.951 8.814 252 2HH1 ARG 40 1HH2 ARG 40 13.192 -6.226 10.185 253 1HH2 ARG 40 1HH1 ARG 40 12.752 -8.096 11.621 254 H ALA 41 H ALA 41 8.115 -5.168 8.994 255 HA ALA 41 HA ALA 41 8.585 -2.487 8.590 256 1HB ALA 41 1HB ALA 41 8.312 -3.616 10.782 257 2HB ALA 41 2HB ALA 41 9.908 -4.376 10.580 258 3HB ALA 41 3HB ALA 41 9.778 -2.608 10.736 259 H GLY 42 H GLY 42 9.978 -1.521 7.204 260 1HA GLY 42 1HA GLY 42 12.393 -1.018 7.113 261 2HA GLY 42 2HA GLY 42 12.661 -2.740 6.929 262 H LYS 43 H LYS 43 10.038 -2.897 5.263 263 HA LYS 43 HA LYS 43 11.402 -2.871 2.809 264 1HB LYS 43 1HB LYS 43 9.249 -4.180 3.778 265 2HB LYS 43 2HB LYS 43 8.428 -2.946 2.843 266 1HG LYS 43 1HG LYS 43 10.721 -4.560 1.659 267 2HG LYS 43 2HG LYS 43 9.076 -5.164 1.634 268 1HD LYS 43 1HD LYS 43 9.856 -2.425 0.534 269 2HD LYS 43 2HD LYS 43 9.811 -3.872 -0.454 270 1HE LYS 43 1HE LYS 43 7.628 -3.277 -0.826 271 2HE LYS 43 2HE LYS 43 7.337 -4.030 0.729 272 1HZ LYS 43 1HZ LYS 43 7.873 -1.137 0.309 273 2HZ LYS 43 2HZ LYS 43 6.430 -1.788 0.692 274 H ILE 44 H ILE 44 11.848 -1.210 1.471 275 HA ILE 44 HA ILE 44 11.078 1.388 2.069 276 HB ILE 44 HB ILE 44 12.436 -0.014 -0.159 277 1HG1 ILE 44 1HG1 ILE 44 14.044 1.950 0.314 278 2HG1 ILE 44 2HG1 ILE 44 13.045 2.270 1.719 279 1HG2 ILE 44 1HG2 ILE 44 11.199 2.729 -0.450 280 2HG2 ILE 44 2HG2 ILE 44 12.576 2.166 -1.429 281 3HG2 ILE 44 3HG2 ILE 44 11.015 1.313 -1.513 282 1HD1 ILE 44 1HD1 ILE 44 15.020 0.769 2.195 283 2HD1 ILE 44 2HD1 ILE 44 13.453 0.032 2.610 284 3HD1 ILE 44 3HD1 ILE 44 14.296 -0.449 1.118 285 H CYS 45 H CYS 45 9.205 2.480 1.797 286 HA CYS 45 HA CYS 45 7.199 1.121 0.161 287 1HB CYS 45 1HB CYS 45 5.581 2.493 1.557 288 2HB CYS 45 2HB CYS 45 6.401 1.157 2.341 289 H ARG 46 H ARG 46 9.278 3.878 0.454 290 HA ARG 46 HA ARG 46 7.913 5.039 -1.808 291 1HB ARG 46 1HB ARG 46 7.378 6.194 0.536 292 2HB ARG 46 2HB ARG 46 8.975 6.893 0.348 293 1HG ARG 46 1HG ARG 46 8.367 8.007 -1.698 294 2HG ARG 46 2HG ARG 46 6.915 7.046 -1.888 295 1HD ARG 46 1HD ARG 46 7.279 8.844 0.539 296 2HD ARG 46 2HD ARG 46 6.677 9.491 -0.974 297 HE ARG 46 HE ARG 46 5.083 7.263 -0.572 298 1HH1 ARG 46 2HH2 ARG 46 5.875 10.082 1.425 299 2HH1 ARG 46 1HH2 ARG 46 4.412 9.992 2.346 300 1HH2 ARG 46 1HH1 ARG 46 2.724 8.412 1.704 301 H ILE 47 H ILE 47 9.365 6.105 -3.282 302 HA ILE 47 HA ILE 47 12.166 5.550 -2.767 303 HB ILE 47 HB ILE 47 10.871 6.647 -5.259 304 1HG1 ILE 47 1HG1 ILE 47 9.747 4.587 -4.800 305 2HG1 ILE 47 2HG1 ILE 47 10.907 4.296 -6.080 306 1HG2 ILE 47 1HG2 ILE 47 12.872 5.727 -6.363 307 2HG2 ILE 47 2HG2 ILE 47 13.272 6.982 -5.167 308 3HG2 ILE 47 3HG2 ILE 47 13.524 5.265 -4.773 309 1HD1 ILE 47 1HD1 ILE 47 11.220 3.588 -3.132 310 2HD1 ILE 47 2HD1 ILE 47 11.082 2.462 -4.504 311 3HD1 ILE 47 3HD1 ILE 47 12.542 3.463 -4.317 312 HA PRO 48 HA PRO 48 12.973 9.763 -1.867 313 1HB PRO 48 1HB PRO 48 15.698 9.598 -1.759 314 2HB PRO 48 2HB PRO 48 14.662 9.243 -0.392 315 1HG PRO 48 1HG PRO 48 16.128 7.366 -2.143 316 2HG PRO 48 2HG PRO 48 15.450 7.082 -0.553 317 1HD PRO 48 1HD PRO 48 14.354 6.231 -3.063 318 2HD PRO 48 2HD PRO 48 13.619 6.048 -1.483 319 H ARG 49 H ARG 49 13.891 11.698 -2.811 320 HA ARG 49 HA ARG 49 14.775 11.230 -5.509 321 1HB ARG 49 1HB ARG 49 13.056 12.799 -6.445 322 2HB ARG 49 2HB ARG 49 12.326 11.359 -5.763 323 1HG ARG 49 1HG ARG 49 12.042 12.715 -3.573 324 2HG ARG 49 2HG ARG 49 12.467 14.133 -4.510 325 1HD ARG 49 1HD ARG 49 10.146 12.244 -5.142 326 2HD ARG 49 2HD ARG 49 9.988 13.809 -4.369 327 HE ARG 49 HE ARG 49 10.475 13.306 -7.214 328 1HH1 ARG 49 2HH2 ARG 49 10.839 15.689 -4.617 329 2HH1 ARG 49 1HH2 ARG 49 10.823 17.047 -5.692 330 1HH2 ARG 49 1HH1 ARG 49 10.618 16.674 -8.052 331 H GLY 50 H GLY 50 15.949 12.284 -2.978 332 1HA GLY 50 1HA GLY 50 17.136 14.660 -4.003 333 2HA GLY 50 2HA GLY 50 15.974 15.033 -2.746 334 H ASP 51 H ASP 51 17.072 15.423 -0.868 335 HA ASP 51 HA ASP 51 19.373 13.739 -0.335 336 1HB ASP 51 1HB ASP 51 19.335 16.370 -0.231 337 2HB ASP 51 2HB ASP 51 18.499 16.153 1.294 338 H MET 52 H MET 52 16.245 13.304 0.033 339 HA MET 52 HA MET 52 16.116 13.075 2.903 340 1HB MET 52 1HB MET 52 13.755 12.848 2.565 341 2HB MET 52 2HB MET 52 14.236 13.938 1.279 342 1HG MET 52 1HG MET 52 14.543 11.755 -0.160 343 2HG MET 52 2HG MET 52 13.586 10.975 1.083 344 1HE MET 52 1HE MET 52 11.159 11.224 1.455 345 2HE MET 52 2HE MET 52 11.429 12.873 2.072 346 3HE MET 52 3HE MET 52 10.145 12.568 0.877 347 HA PRO 53 HA PRO 53 16.772 8.796 2.967 348 1HB PRO 53 1HB PRO 53 15.314 7.990 5.133 349 2HB PRO 53 2HB PRO 53 16.882 8.758 5.267 350 1HG PRO 53 1HG PRO 53 14.208 9.902 5.791 351 2HG PRO 53 2HG PRO 53 15.775 10.489 6.313 352 1HD PRO 53 1HD PRO 53 14.169 11.545 4.184 353 2HD PRO 53 2HD PRO 53 15.785 12.056 4.631 354 H ASP 54 H ASP 54 16.118 6.747 2.260 355 HA ASP 54 HA ASP 54 13.720 6.596 0.918 356 1HB ASP 54 1HB ASP 54 14.063 4.071 1.180 357 2HB ASP 54 2HB ASP 54 15.398 4.949 0.462 358 H ASP 55 H ASP 55 11.620 6.476 1.732 359 HA ASP 55 HA ASP 55 11.261 6.265 4.527 360 1HB ASP 55 1HB ASP 55 9.873 7.630 2.817 361 2HB ASP 55 2HB ASP 55 9.113 6.116 2.370 362 H ARG 56 H ARG 56 10.301 4.465 5.682 363 HA ARG 56 HA ARG 56 10.419 2.029 4.089 364 1HB ARG 56 1HB ARG 56 11.341 2.525 6.965 365 2HB ARG 56 2HB ARG 56 11.282 0.935 6.228 366 1HG ARG 56 1HG ARG 56 12.905 1.601 4.509 367 2HG ARG 56 2HG ARG 56 12.865 3.266 5.054 368 1HD ARG 56 1HD ARG 56 13.806 2.579 7.263 369 2HD ARG 56 2HD ARG 56 13.813 0.904 6.751 370 HE ARG 56 HE ARG 56 15.243 2.451 4.811 371 1HH1 ARG 56 2HH2 ARG 56 15.582 1.374 8.169 372 2HH1 ARG 56 1HH2 ARG 56 17.313 1.334 8.112 373 1HH2 ARG 56 1HH1 ARG 56 18.435 1.937 6.082 374 H CYS 57 H CYS 57 9.033 0.207 4.882 375 HA CYS 57 HA CYS 57 6.590 0.940 6.022 376 1HB CYS 57 1HB CYS 57 7.985 -1.656 5.486 377 2HB CYS 57 2HB CYS 57 6.548 -1.650 6.489 378 H THR 58 H THR 58 5.909 0.988 8.194 379 HA THR 58 HA THR 58 7.939 0.750 10.231 380 HB THR 58 HB THR 58 5.827 1.324 11.656 381 HG1 THR 58 HG1 THR 58 4.039 1.959 10.253 382 1HG2 THR 58 1HG2 THR 58 7.345 3.151 10.928 383 2HG2 THR 58 2HG2 THR 58 6.597 3.141 9.312 384 3HG2 THR 58 3HG2 THR 58 5.650 3.658 10.728 385 H GLY 59 H GLY 59 5.518 -1.307 8.726 386 1HA GLY 59 1HA GLY 59 5.010 -3.487 9.188 387 2HA GLY 59 2HA GLY 59 6.036 -3.445 10.609 388 H GLN 60 H GLN 60 4.064 -0.662 10.600 389 HA GLN 60 HA GLN 60 1.916 -2.056 11.972 390 1HB GLN 60 1HB GLN 60 3.635 0.189 13.049 391 2HB GLN 60 2HB GLN 60 1.972 0.039 13.582 392 1HG GLN 60 1HG GLN 60 2.423 -2.346 14.251 393 2HG GLN 60 2HG GLN 60 4.095 -2.152 13.763 394 1HE2 GLN 60 1HE2 GLN 60 1.580 -1.002 15.943 395 2HE2 GLN 60 2HE2 GLN 60 2.611 -0.412 17.204 396 H SER 61 H SER 61 2.335 -0.784 9.244 397 HA SER 61 HA SER 61 0.094 1.010 9.362 398 1HB SER 61 1HB SER 61 2.653 1.964 8.025 399 2HB SER 61 2HB SER 61 1.199 2.889 8.344 400 HG SER 61 HG SER 61 1.648 2.631 10.662 401 H ALA 62 H ALA 62 -1.085 1.002 7.392 402 HA ALA 62 HA ALA 62 -0.070 -0.743 5.306 403 1HB ALA 62 1HB ALA 62 -2.352 -0.320 4.333 404 2HB ALA 62 2HB ALA 62 -2.387 -1.012 5.973 405 3HB ALA 62 3HB ALA 62 -2.704 0.723 5.732 406 H ASP 63 H ASP 63 -0.318 2.659 6.153 407 HA ASP 63 HA ASP 63 0.176 3.441 3.430 408 1HB ASP 63 1HB ASP 63 0.163 5.755 4.375 409 2HB ASP 63 2HB ASP 63 -1.292 4.864 4.777 410 H CYS 64 H CYS 64 2.184 4.769 2.914 411 HA CYS 64 HA CYS 64 4.447 4.149 4.570 412 1HB CYS 64 1HB CYS 64 4.384 4.379 1.998 413 2HB CYS 64 2HB CYS 64 4.423 6.107 2.285 414 HA PRO 65 HA PRO 65 3.459 7.680 6.986 415 1HB PRO 65 1HB PRO 65 5.293 7.289 8.975 416 2HB PRO 65 2HB PRO 65 3.720 6.514 8.955 417 1HG PRO 65 1HG PRO 65 6.369 5.348 8.352 418 2HG PRO 65 2HG PRO 65 4.873 4.527 8.751 419 1HD PRO 65 1HD PRO 65 6.050 4.783 6.148 420 2HD PRO 65 2HD PRO 65 4.498 4.064 6.531 421 H ARG 66 H ARG 66 6.921 7.282 7.463 422 HA ARG 66 HA ARG 66 7.378 9.701 6.027 423 1HB ARG 66 1HB ARG 66 6.488 10.535 8.219 424 2HB ARG 66 2HB ARG 66 7.721 9.626 9.068 425 1HG ARG 66 1HG ARG 66 9.503 10.944 7.940 426 2HG ARG 66 2HG ARG 66 8.295 11.823 7.023 427 1HD ARG 66 1HD ARG 66 8.446 11.811 10.077 428 2HD ARG 66 2HD ARG 66 9.134 13.066 9.067 429 HE ARG 66 HE ARG 66 6.290 12.652 9.644 430 1HH1 ARG 66 2HH2 ARG 66 8.570 14.062 7.328 431 2HH1 ARG 66 1HH2 ARG 66 7.462 15.279 6.789 432 1HH2 ARG 66 1HH1 ARG 66 5.254 15.349 7.719 433 H TYR 67 H TYR 67 8.683 7.606 8.714 434 HA TYR 67 HA TYR 67 10.650 6.542 6.956 435 1HB TYR 67 1HB TYR 67 11.639 8.781 7.620 436 2HB TYR 67 2HB TYR 67 11.376 8.396 9.309 437 HD1 TYR 67 HD1 TYR 67 13.253 7.756 10.501 438 HD2 TYR 67 HD2 TYR 67 13.037 6.792 6.338 439 HE1 TYR 67 HE1 TYR 67 15.567 6.711 10.615 440 HE2 TYR 67 HE2 TYR 67 15.352 5.750 6.466 441 HH TYR 67 HH TYR 67 17.151 5.729 9.535 442 H HIS 68 H HIS 68 11.841 4.752 7.952 443 HA HIS 68 HA HIS 68 12.186 3.108 9.363 444 1HB HIS 68 1HB HIS 68 12.544 5.203 10.899 445 2HB HIS 68 2HB HIS 68 11.056 4.682 11.662 446 HD1 HIS 68 HD1 HIS 68 11.197 1.846 12.214 447 HD2 HIS 68 HD2 HIS 68 14.703 4.150 12.174 448 HE1 HIS 68 HE1 HIS 68 12.928 0.536 13.554 Start of MODEL 8 1 1H GLY 1 1H GLY 1 -22.610 3.197 9.882 2 2H GLY 1 2H GLY 1 -22.238 4.665 10.552 3 3H GLY 1 3H GLY 1 -23.816 4.173 10.461 4 1HA GLY 1 1HA GLY 1 -24.087 4.870 8.418 5 2HA GLY 1 2HA GLY 1 -22.632 5.796 8.729 6 H LYS 2 H LYS 2 -22.629 5.439 6.215 7 HA LYS 2 HA LYS 2 -21.885 2.870 5.286 8 1HB LYS 2 1HB LYS 2 -23.004 4.578 3.896 9 2HB LYS 2 2HB LYS 2 -21.582 5.597 3.992 10 1HG LYS 2 1HG LYS 2 -20.218 3.919 2.839 11 2HG LYS 2 2HG LYS 2 -21.517 2.744 2.906 12 1HD LYS 2 1HD LYS 2 -21.609 3.632 0.690 13 2HD LYS 2 2HD LYS 2 -22.933 4.405 1.538 14 1HE LYS 2 1HE LYS 2 -21.600 6.442 1.887 15 2HE LYS 2 2HE LYS 2 -20.169 5.671 1.232 16 1HZ LYS 2 1HZ LYS 2 -21.314 5.488 -0.913 17 2HZ LYS 2 2HZ LYS 2 -22.660 6.179 -0.308 18 H GLU 3 H GLU 3 -19.857 1.986 4.860 19 HA GLU 3 HA GLU 3 -17.562 3.656 5.171 20 1HB GLU 3 1HB GLU 3 -18.487 2.257 7.445 21 2HB GLU 3 2HB GLU 3 -17.159 1.286 6.843 22 1HG GLU 3 1HG GLU 3 -16.951 4.303 7.255 23 2HG GLU 3 2HG GLU 3 -16.524 3.143 8.497 24 H CYS 4 H CYS 4 -15.613 2.647 4.299 25 HA CYS 4 HA CYS 4 -16.038 0.034 3.094 26 1HB CYS 4 1HB CYS 4 -15.162 2.472 1.530 27 2HB CYS 4 2HB CYS 4 -15.123 0.824 0.938 28 H ASP 5 H ASP 5 -14.110 -1.187 3.072 29 HA ASP 5 HA ASP 5 -11.937 -0.056 4.515 30 1HB ASP 5 1HB ASP 5 -12.440 -2.754 3.195 31 2HB ASP 5 2HB ASP 5 -10.906 -2.378 3.953 32 H CYS 6 H CYS 6 -12.951 -0.463 1.186 33 HA CYS 6 HA CYS 6 -10.302 0.475 0.354 34 1HB CYS 6 1HB CYS 6 -12.193 -1.119 -1.380 35 2HB CYS 6 2HB CYS 6 -10.559 -0.613 -1.765 36 H SER 7 H SER 7 -10.341 2.228 -1.202 37 HA SER 7 HA SER 7 -12.720 3.775 -1.095 38 1HB SER 7 1HB SER 7 -10.150 4.224 -2.679 39 2HB SER 7 2HB SER 7 -11.406 5.419 -2.420 40 HG SER 7 HG SER 7 -9.639 4.239 -0.466 41 H SER 8 H SER 8 -11.189 1.479 -3.304 42 HA SER 8 HA SER 8 -13.018 2.332 -5.404 43 1HB SER 8 1HB SER 8 -10.401 0.774 -5.552 44 2HB SER 8 2HB SER 8 -11.447 1.048 -6.931 45 HG SER 8 HG SER 8 -9.735 2.633 -6.803 46 HA PRO 9 HA PRO 9 -14.861 -1.678 -5.091 47 1HB PRO 9 1HB PRO 9 -16.291 -1.673 -7.420 48 2HB PRO 9 2HB PRO 9 -16.879 -0.956 -5.933 49 1HG PRO 9 1HG PRO 9 -15.823 0.386 -8.345 50 2HG PRO 9 2HG PRO 9 -16.791 1.060 -7.049 51 1HD PRO 9 1HD PRO 9 -13.970 1.403 -7.442 52 2HD PRO 9 2HD PRO 9 -14.916 1.979 -6.084 53 H GLU 10 H GLU 10 -12.850 -0.611 -7.647 54 HA GLU 10 HA GLU 10 -12.667 -3.189 -8.816 55 1HB GLU 10 1HB GLU 10 -11.018 -0.648 -9.144 56 2HB GLU 10 2HB GLU 10 -10.722 -2.104 -10.071 57 1HG GLU 10 1HG GLU 10 -13.063 -2.034 -10.941 58 2HG GLU 10 2HG GLU 10 -13.376 -0.590 -9.999 59 H ASN 11 H ASN 11 -11.347 -1.661 -6.015 60 HA ASN 11 HA ASN 11 -8.856 -2.824 -5.899 61 1HB ASN 11 1HB ASN 11 -9.858 -1.070 -4.318 62 2HB ASN 11 2HB ASN 11 -10.767 -2.357 -3.551 63 1HD2 ASN 11 1HD2 ASN 11 -8.224 -0.492 -3.121 64 2HD2 ASN 11 2HD2 ASN 11 -7.130 -1.523 -2.260 65 HA PRO 12 HA PRO 12 -10.387 -6.895 -5.812 66 1HB PRO 12 1HB PRO 12 -8.024 -8.263 -5.902 67 2HB PRO 12 2HB PRO 12 -8.782 -7.568 -7.320 68 1HG PRO 12 1HG PRO 12 -6.426 -6.603 -5.817 69 2HG PRO 12 2HG PRO 12 -6.938 -6.189 -7.441 70 1HD PRO 12 1HD PRO 12 -7.237 -4.582 -5.085 71 2HD PRO 12 2HD PRO 12 -7.851 -4.219 -6.685 72 H CYS 13 H CYS 13 -8.578 -5.563 -3.311 73 HA CYS 13 HA CYS 13 -8.580 -7.857 -1.657 74 1HB CYS 13 1HB CYS 13 -8.388 -4.947 -0.860 75 2HB CYS 13 2HB CYS 13 -7.962 -6.329 0.129 76 H CYS 14 H CYS 14 -10.887 -5.362 -2.604 77 HA CYS 14 HA CYS 14 -12.676 -6.223 -0.453 78 1HB CYS 14 1HB CYS 14 -12.523 -3.676 -2.056 79 2HB CYS 14 2HB CYS 14 -13.974 -4.127 -1.184 80 H ASP 15 H ASP 15 -14.865 -6.908 -1.072 81 HA ASP 15 HA ASP 15 -15.273 -7.325 -3.882 82 1HB ASP 15 1HB ASP 15 -16.107 -8.870 -1.992 83 2HB ASP 15 2HB ASP 15 -17.279 -7.626 -1.603 84 H ALA 16 H ALA 16 -17.034 -6.218 -5.071 85 HA ALA 16 HA ALA 16 -17.109 -3.467 -4.413 86 1HB ALA 16 1HB ALA 16 -17.013 -4.311 -6.721 87 2HB ALA 16 2HB ALA 16 -18.598 -5.096 -6.513 88 3HB ALA 16 3HB ALA 16 -18.472 -3.320 -6.478 89 H ALA 17 H ALA 17 -19.242 -6.257 -3.874 90 HA ALA 17 HA ALA 17 -21.607 -4.718 -3.575 91 1HB ALA 17 1HB ALA 17 -21.552 -7.100 -4.274 92 2HB ALA 17 2HB ALA 17 -20.932 -7.545 -2.666 93 3HB ALA 17 3HB ALA 17 -22.564 -6.854 -2.830 94 H THR 18 H THR 18 -19.106 -6.069 -1.362 95 HA THR 18 HA THR 18 -20.623 -5.159 0.944 96 HB THR 18 HB THR 18 -18.852 -6.408 2.169 97 HG1 THR 18 HG1 THR 18 -17.020 -7.038 0.965 98 1HG2 THR 18 1HG2 THR 18 -19.491 -8.008 -0.353 99 2HG2 THR 18 2HG2 THR 18 -19.214 -8.630 1.292 100 3HG2 THR 18 3HG2 THR 18 -20.706 -7.732 0.919 101 H CYS 19 H CYS 19 -17.942 -4.136 -1.104 102 HA CYS 19 HA CYS 19 -16.731 -2.301 -1.099 103 1HB CYS 19 1HB CYS 19 -19.032 -1.360 -0.104 104 2HB CYS 19 2HB CYS 19 -18.010 -1.070 1.290 105 H LYS 20 H LYS 20 -16.120 -4.761 0.499 106 HA LYS 20 HA LYS 20 -14.560 -3.670 2.687 107 1HB LYS 20 1HB LYS 20 -17.191 -4.326 3.181 108 2HB LYS 20 2HB LYS 20 -16.364 -5.816 3.588 109 1HG LYS 20 1HG LYS 20 -16.085 -4.752 5.615 110 2HG LYS 20 2HG LYS 20 -14.673 -4.092 4.813 111 1HD LYS 20 1HD LYS 20 -15.755 -2.179 5.715 112 2HD LYS 20 2HD LYS 20 -16.212 -2.157 4.024 113 1HE LYS 20 1HE LYS 20 -18.123 -3.790 5.470 114 2HE LYS 20 2HE LYS 20 -17.937 -2.271 6.322 115 1HZ LYS 20 1HZ LYS 20 -18.342 -1.122 4.179 116 2HZ LYS 20 2HZ LYS 20 -18.590 -2.550 3.436 117 H LEU 21 H LEU 21 -13.212 -5.413 3.729 118 HA LEU 21 HA LEU 21 -11.849 -6.630 1.627 119 1HB LEU 21 1HB LEU 21 -11.642 -7.105 4.604 120 2HB LEU 21 2HB LEU 21 -10.471 -7.623 3.408 121 HG LEU 21 HG LEU 21 -11.201 -4.713 3.722 122 1HD1 LEU 21 1HD1 LEU 21 -10.540 -5.509 5.936 123 2HD1 LEU 21 2HD1 LEU 21 -9.048 -6.198 5.253 124 3HD1 LEU 21 3HD1 LEU 21 -9.302 -4.437 5.239 125 1HD2 LEU 21 1HD2 LEU 21 -8.998 -4.337 2.737 126 2HD2 LEU 21 2HD2 LEU 21 -8.717 -6.092 2.667 127 3HD2 LEU 21 3HD2 LEU 21 -10.006 -5.358 1.685 128 H ARG 22 H ARG 22 -11.988 -8.607 0.655 129 HA ARG 22 HA ARG 22 -14.007 -10.388 1.576 130 1HB ARG 22 1HB ARG 22 -11.969 -11.179 -0.511 131 2HB ARG 22 2HB ARG 22 -13.684 -11.531 -0.462 132 1HG ARG 22 1HG ARG 22 -14.025 -8.951 -0.756 133 2HG ARG 22 2HG ARG 22 -12.334 -8.912 -1.216 134 1HD ARG 22 1HD ARG 22 -14.447 -10.674 -2.553 135 2HD ARG 22 2HD ARG 22 -13.889 -9.138 -3.188 136 HE ARG 22 HE ARG 22 -11.560 -10.651 -2.755 137 1HH1 ARG 22 2HH2 ARG 22 -14.440 -10.820 -4.807 138 2HH1 ARG 22 1HH2 ARG 22 -13.694 -11.845 -5.986 139 1HH2 ARG 22 1HH1 ARG 22 -11.407 -12.499 -5.693 140 HA PRO 23 HA PRO 23 -10.256 -13.169 1.913 141 1HB PRO 23 1HB PRO 23 -7.694 -12.234 1.733 142 2HB PRO 23 2HB PRO 23 -8.613 -12.787 0.346 143 1HG PRO 23 1HG PRO 23 -7.960 -10.019 1.153 144 2HG PRO 23 2HG PRO 23 -8.490 -10.611 -0.409 145 1HD PRO 23 1HD PRO 23 -10.081 -9.216 1.528 146 2HD PRO 23 2HD PRO 23 -10.638 -9.909 0.019 147 H GLY 24 H GLY 24 -8.273 -13.850 3.423 148 1HA GLY 24 1HA GLY 24 -8.740 -12.776 6.028 149 2HA GLY 24 2HA GLY 24 -7.460 -13.865 5.532 150 H ALA 25 H ALA 25 -8.485 -10.390 5.111 151 HA ALA 25 HA ALA 25 -5.639 -9.795 4.666 152 1HB ALA 25 1HB ALA 25 -6.850 -7.779 3.398 153 2HB ALA 25 2HB ALA 25 -6.587 -9.353 2.608 154 3HB ALA 25 3HB ALA 25 -8.178 -8.960 3.302 155 H GLN 26 H GLN 26 -5.100 -7.416 5.176 156 HA GLN 26 HA GLN 26 -6.454 -6.768 7.668 157 1HB GLN 26 1HB GLN 26 -3.677 -6.032 6.647 158 2HB GLN 26 2HB GLN 26 -4.357 -5.418 8.141 159 1HG GLN 26 1HG GLN 26 -4.568 -7.709 9.039 160 2HG GLN 26 2HG GLN 26 -4.034 -8.391 7.515 161 1HE2 GLN 26 1HE2 GLN 26 -3.139 -6.936 10.484 162 2HE2 GLN 26 2HE2 GLN 26 -1.416 -6.983 10.309 163 H CYS 27 H CYS 27 -5.107 -5.336 4.626 164 HA CYS 27 HA CYS 27 -6.951 -3.106 5.010 165 1HB CYS 27 1HB CYS 27 -5.134 -1.585 4.137 166 2HB CYS 27 2HB CYS 27 -4.983 -2.132 5.795 167 H GLY 28 H GLY 28 -7.210 -1.877 2.841 168 1HA GLY 28 1HA GLY 28 -6.784 -3.712 0.563 169 2HA GLY 28 2HA GLY 28 -8.061 -2.518 0.685 170 H GLU 29 H GLU 29 -5.752 -0.754 2.086 171 HA GLU 29 HA GLU 29 -4.597 0.165 -0.389 172 1HB GLU 29 1HB GLU 29 -6.668 1.742 1.190 173 2HB GLU 29 2HB GLU 29 -5.566 2.504 0.060 174 1HG GLU 29 1HG GLU 29 -6.407 0.793 -1.695 175 2HG GLU 29 2HG GLU 29 -7.671 0.386 -0.552 176 H GLY 30 H GLY 30 -2.953 1.883 -0.034 177 1HA GLY 30 1HA GLY 30 -2.002 3.286 1.830 178 2HA GLY 30 2HA GLY 30 -1.922 1.788 2.735 179 H LEU 31 H LEU 31 0.330 3.520 1.974 180 HA LEU 31 HA LEU 31 1.617 2.514 -0.313 181 1HB LEU 31 1HB LEU 31 2.411 4.164 2.053 182 2HB LEU 31 2HB LEU 31 3.651 3.543 0.984 183 HG LEU 31 HG LEU 31 2.951 5.861 0.464 184 1HD1 LEU 31 1HD1 LEU 31 2.929 5.614 -1.906 185 2HD1 LEU 31 2HD1 LEU 31 3.911 4.286 -1.242 186 3HD1 LEU 31 3HD1 LEU 31 2.248 3.974 -1.794 187 1HD2 LEU 31 1HD2 LEU 31 0.796 6.340 -0.520 188 2HD2 LEU 31 2HD2 LEU 31 0.309 4.635 -0.373 189 3HD2 LEU 31 3HD2 LEU 31 0.569 5.614 1.090 190 H CYS 32 H CYS 32 1.426 1.463 3.082 191 HA CYS 32 HA CYS 32 3.625 -0.388 2.597 192 1HB CYS 32 1HB CYS 32 3.800 1.078 4.556 193 2HB CYS 32 2HB CYS 32 2.292 0.443 5.183 194 H CYS 33 H CYS 33 0.472 -0.324 1.907 195 HA CYS 33 HA CYS 33 -0.280 -2.797 3.213 196 1HB CYS 33 1HB CYS 33 -1.864 -0.879 3.025 197 2HB CYS 33 2HB CYS 33 -1.861 -1.085 1.284 198 H GLU 34 H GLU 34 0.964 -4.442 2.240 199 HA GLU 34 HA GLU 34 0.639 -4.629 -0.654 200 1HB GLU 34 1HB GLU 34 2.947 -5.284 1.168 201 2HB GLU 34 2HB GLU 34 2.731 -6.267 -0.267 202 1HG GLU 34 1HG GLU 34 4.186 -4.460 -0.909 203 2HG GLU 34 2HG GLU 34 2.628 -4.107 -1.631 204 H GLN 35 H GLN 35 -0.107 -6.601 -1.538 205 HA GLN 35 HA GLN 35 -1.392 -8.352 -1.563 206 1HB GLN 35 1HB GLN 35 0.839 -9.298 -0.603 207 2HB GLN 35 2HB GLN 35 -0.001 -9.390 0.932 208 1HG GLN 35 1HG GLN 35 -1.843 -10.540 -0.822 209 2HG GLN 35 2HG GLN 35 -0.312 -11.073 -1.489 210 1HE2 GLN 35 1HE2 GLN 35 -2.124 -10.778 1.544 211 2HE2 GLN 35 2HE2 GLN 35 -1.506 -12.200 2.318 212 H CYS 36 H CYS 36 -2.316 -6.013 -0.038 213 HA CYS 36 HA CYS 36 -4.149 -5.470 1.043 214 1HB CYS 36 1HB CYS 36 -4.897 -8.381 1.286 215 2HB CYS 36 2HB CYS 36 -5.957 -6.986 1.337 216 H LYS 37 H LYS 37 -1.514 -6.294 2.328 217 HA LYS 37 HA LYS 37 -2.514 -6.645 5.040 218 1HB LYS 37 1HB LYS 37 -0.627 -8.536 3.629 219 2HB LYS 37 2HB LYS 37 -0.633 -8.370 5.373 220 1HG LYS 37 1HG LYS 37 -3.143 -8.836 5.331 221 2HG LYS 37 2HG LYS 37 -2.997 -9.179 3.619 222 1HD LYS 37 1HD LYS 37 -2.768 -11.327 4.524 223 2HD LYS 37 2HD LYS 37 -1.089 -10.850 4.369 224 1HE LYS 37 1HE LYS 37 -1.054 -10.132 6.756 225 2HE LYS 37 2HE LYS 37 -2.747 -10.550 6.920 226 1HZ LYS 37 1HZ LYS 37 -2.169 -12.865 6.413 227 2HZ LYS 37 2HZ LYS 37 -0.597 -12.484 6.232 228 H PHE 38 H PHE 38 -0.665 -6.260 6.659 229 HA PHE 38 HA PHE 38 0.607 -3.836 5.796 230 1HB PHE 38 1HB PHE 38 0.361 -5.487 8.369 231 2HB PHE 38 2HB PHE 38 1.384 -4.064 8.321 232 HD1 PHE 38 HD1 PHE 38 -2.012 -4.727 6.911 233 HD2 PHE 38 HD2 PHE 38 0.365 -2.392 9.538 234 HE1 PHE 38 HE1 PHE 38 -3.999 -3.281 7.423 235 HE2 PHE 38 HE2 PHE 38 -1.621 -0.945 10.051 236 HZ PHE 38 HZ PHE 38 -3.780 -1.407 8.987 237 H SER 39 H SER 39 2.507 -3.929 4.682 238 HA SER 39 HA SER 39 4.020 -6.228 4.555 239 1HB SER 39 1HB SER 39 4.461 -4.900 2.734 240 2HB SER 39 2HB SER 39 4.261 -3.410 3.636 241 HG SER 39 HG SER 39 6.583 -5.117 3.503 242 H ARG 40 H ARG 40 6.419 -6.416 5.184 243 HA ARG 40 HA ARG 40 6.486 -6.023 7.975 244 1HB ARG 40 1HB ARG 40 8.524 -7.354 7.906 245 2HB ARG 40 2HB ARG 40 7.407 -8.051 6.750 246 1HG ARG 40 1HG ARG 40 8.547 -6.656 4.934 247 2HG ARG 40 2HG ARG 40 9.746 -6.191 6.126 248 1HD ARG 40 1HD ARG 40 9.117 -9.074 5.320 249 2HD ARG 40 2HD ARG 40 10.483 -8.147 4.731 250 HE ARG 40 HE ARG 40 10.242 -9.409 7.347 251 1HH1 ARG 40 2HH2 ARG 40 11.835 -6.795 5.564 252 2HH1 ARG 40 1HH2 ARG 40 13.119 -6.624 6.715 253 1HH2 ARG 40 1HH1 ARG 40 13.182 -8.071 8.623 254 H ALA 41 H ALA 41 8.168 -4.848 9.189 255 HA ALA 41 HA ALA 41 8.631 -2.296 8.108 256 1HB ALA 41 1HB ALA 41 9.853 -1.934 10.228 257 2HB ALA 41 2HB ALA 41 8.298 -2.753 10.508 258 3HB ALA 41 3HB ALA 41 9.815 -3.685 10.547 259 H GLY 42 H GLY 42 10.310 -1.476 6.934 260 1HA GLY 42 1HA GLY 42 12.734 -1.423 6.683 261 2HA GLY 42 2HA GLY 42 12.720 -3.175 6.685 262 H LYS 43 H LYS 43 10.122 -3.245 5.088 263 HA LYS 43 HA LYS 43 11.350 -3.262 2.529 264 1HB LYS 43 1HB LYS 43 9.445 -4.750 3.543 265 2HB LYS 43 2HB LYS 43 8.385 -3.474 2.979 266 1HG LYS 43 1HG LYS 43 10.105 -3.893 0.796 267 2HG LYS 43 2HG LYS 43 9.855 -5.509 1.427 268 1HD LYS 43 1HD LYS 43 8.077 -5.174 -0.138 269 2HD LYS 43 2HD LYS 43 7.333 -4.995 1.438 270 1HE LYS 43 1HE LYS 43 7.311 -2.582 1.269 271 2HE LYS 43 2HE LYS 43 8.396 -2.593 -0.107 272 1HZ LYS 43 1HZ LYS 43 6.022 -2.291 -0.723 273 2HZ LYS 43 2HZ LYS 43 6.670 -3.599 -1.446 274 H ILE 44 H ILE 44 11.073 -1.858 0.766 275 HA ILE 44 HA ILE 44 10.829 0.830 1.653 276 HB ILE 44 HB ILE 44 11.236 -0.290 -1.123 277 1HG1 ILE 44 1HG1 ILE 44 13.001 -1.167 0.146 278 2HG1 ILE 44 2HG1 ILE 44 13.666 0.267 -0.611 279 1HG2 ILE 44 1HG2 ILE 44 11.659 2.477 0.030 280 2HG2 ILE 44 2HG2 ILE 44 12.296 1.934 -1.542 281 3HG2 ILE 44 3HG2 ILE 44 10.537 1.995 -1.266 282 1HD1 ILE 44 1HD1 ILE 44 14.377 0.418 1.654 283 2HD1 ILE 44 2HD1 ILE 44 12.986 1.525 1.563 284 3HD1 ILE 44 3HD1 ILE 44 12.788 -0.095 2.274 285 H CYS 45 H CYS 45 9.010 2.020 1.800 286 HA CYS 45 HA CYS 45 6.644 0.980 0.489 287 1HB CYS 45 1HB CYS 45 5.434 2.613 1.879 288 2HB CYS 45 2HB CYS 45 6.382 1.470 2.808 289 H ARG 46 H ARG 46 9.078 3.530 0.309 290 HA ARG 46 HA ARG 46 7.692 4.650 -1.946 291 1HB ARG 46 1HB ARG 46 7.081 5.894 0.294 292 2HB ARG 46 2HB ARG 46 8.712 6.531 0.220 293 1HG ARG 46 1HG ARG 46 8.287 7.556 -1.963 294 2HG ARG 46 2HG ARG 46 6.730 6.764 -2.090 295 1HD ARG 46 1HD ARG 46 7.457 8.783 0.089 296 2HD ARG 46 2HD ARG 46 6.573 9.184 -1.370 297 HE ARG 46 HE ARG 46 4.763 7.661 -0.612 298 1HH1 ARG 46 2HH2 ARG 46 7.304 7.763 1.804 299 2HH1 ARG 46 1HH2 ARG 46 6.233 8.009 3.142 300 1HH2 ARG 46 1HH1 ARG 46 3.863 7.826 2.756 301 H ILE 47 H ILE 47 9.148 5.595 -3.471 302 HA ILE 47 HA ILE 47 11.912 4.925 -3.006 303 HB ILE 47 HB ILE 47 10.593 6.154 -5.428 304 1HG1 ILE 47 1HG1 ILE 47 9.436 4.120 -5.030 305 2HG1 ILE 47 2HG1 ILE 47 10.594 3.804 -6.307 306 1HG2 ILE 47 1HG2 ILE 47 13.033 6.416 -5.349 307 2HG2 ILE 47 2HG2 ILE 47 13.213 4.659 -5.132 308 3HG2 ILE 47 3HG2 ILE 47 12.525 5.303 -6.642 309 1HD1 ILE 47 1HD1 ILE 47 12.200 2.951 -4.492 310 2HD1 ILE 47 2HD1 ILE 47 10.821 3.033 -3.369 311 3HD1 ILE 47 3HD1 ILE 47 10.756 1.951 -4.783 312 HA PRO 48 HA PRO 48 13.025 8.997 -1.910 313 1HB PRO 48 1HB PRO 48 15.739 8.682 -1.928 314 2HB PRO 48 2HB PRO 48 14.735 8.259 -0.556 315 1HG PRO 48 1HG PRO 48 16.031 6.473 -2.523 316 2HG PRO 48 2HG PRO 48 15.395 6.083 -0.937 317 1HD PRO 48 1HD PRO 48 14.165 5.519 -3.466 318 2HD PRO 48 2HD PRO 48 13.478 5.233 -1.879 319 H ARG 49 H ARG 49 13.604 10.985 -2.839 320 HA ARG 49 HA ARG 49 15.353 10.645 -5.104 321 1HB ARG 49 1HB ARG 49 14.077 12.486 -6.342 322 2HB ARG 49 2HB ARG 49 13.237 10.951 -6.237 323 1HG ARG 49 1HG ARG 49 12.747 12.885 -3.995 324 2HG ARG 49 2HG ARG 49 12.090 13.331 -5.557 325 1HD ARG 49 1HD ARG 49 10.869 11.188 -5.709 326 2HD ARG 49 2HD ARG 49 11.615 10.618 -4.229 327 HE ARG 49 HE ARG 49 10.267 13.146 -3.790 328 1HH1 ARG 49 2HH2 ARG 49 9.705 9.660 -4.084 329 2HH1 ARG 49 1HH2 ARG 49 8.173 9.713 -3.278 330 1HH2 ARG 49 1HH1 ARG 49 7.401 11.793 -2.367 331 H GLY 50 H GLY 50 16.445 12.825 -5.675 332 1HA GLY 50 1HA GLY 50 17.399 14.802 -5.024 333 2HA GLY 50 2HA GLY 50 16.461 14.791 -3.544 334 H ASP 51 H ASP 51 17.554 14.361 -1.659 335 HA ASP 51 HA ASP 51 19.518 12.247 -1.825 336 1HB ASP 51 1HB ASP 51 20.650 14.562 -1.792 337 2HB ASP 51 2HB ASP 51 19.984 14.776 -0.186 338 H MET 52 H MET 52 16.653 12.575 -0.929 339 HA MET 52 HA MET 52 16.899 12.449 1.945 340 1HB MET 52 1HB MET 52 14.548 12.798 1.959 341 2HB MET 52 2HB MET 52 15.021 13.651 0.504 342 1HG MET 52 1HG MET 52 14.561 11.444 -0.774 343 2HG MET 52 2HG MET 52 13.812 10.857 0.698 344 1HE MET 52 1HE MET 52 11.566 10.529 0.249 345 2HE MET 52 2HE MET 52 10.424 11.604 -0.594 346 3HE MET 52 3HE MET 52 11.706 10.773 -1.508 347 HA PRO 53 HA PRO 53 16.966 8.259 2.232 348 1HB PRO 53 1HB PRO 53 15.627 7.678 4.543 349 2HB PRO 53 2HB PRO 53 17.235 8.372 4.517 350 1HG PRO 53 1HG PRO 53 14.659 9.684 5.135 351 2HG PRO 53 2HG PRO 53 16.284 10.226 5.507 352 1HD PRO 53 1HD PRO 53 14.584 11.213 3.419 353 2HD PRO 53 2HD PRO 53 16.248 11.671 3.719 354 H ASP 54 H ASP 54 16.148 6.168 1.815 355 HA ASP 54 HA ASP 54 13.694 6.090 0.554 356 1HB ASP 54 1HB ASP 54 13.892 3.564 1.018 357 2HB ASP 54 2HB ASP 54 15.213 4.302 0.133 358 H ASP 55 H ASP 55 11.590 5.925 1.396 359 HA ASP 55 HA ASP 55 11.326 5.950 4.234 360 1HB ASP 55 1HB ASP 55 9.912 7.131 2.257 361 2HB ASP 55 2HB ASP 55 8.967 5.660 2.379 362 H ARG 56 H ARG 56 10.521 4.188 5.510 363 HA ARG 56 HA ARG 56 10.435 1.713 3.977 364 1HB ARG 56 1HB ARG 56 11.792 2.366 6.631 365 2HB ARG 56 2HB ARG 56 11.488 0.711 6.142 366 1HG ARG 56 1HG ARG 56 12.875 0.941 4.162 367 2HG ARG 56 2HG ARG 56 12.973 2.681 4.351 368 1HD ARG 56 1HD ARG 56 14.237 2.389 6.488 369 2HD ARG 56 2HD ARG 56 14.117 0.648 6.329 370 HE ARG 56 HE ARG 56 15.251 1.544 3.914 371 1HH1 ARG 56 2HH2 ARG 56 16.119 1.493 7.347 372 2HH1 ARG 56 1HH2 ARG 56 17.821 1.617 7.047 373 1HH2 ARG 56 1HH1 ARG 56 18.610 1.706 4.785 374 H CYS 57 H CYS 57 9.107 -0.043 4.897 375 HA CYS 57 HA CYS 57 6.691 0.858 5.927 376 1HB CYS 57 1HB CYS 57 7.937 -1.767 5.354 377 2HB CYS 57 2HB CYS 57 6.628 -1.782 6.520 378 H THR 58 H THR 58 5.721 0.114 8.098 379 HA THR 58 HA THR 58 7.762 0.793 10.104 380 HB THR 58 HB THR 58 4.747 1.244 10.264 381 HG1 THR 58 HG1 THR 58 6.968 2.809 9.153 382 1HG2 THR 58 1HG2 THR 58 6.170 1.619 12.338 383 2HG2 THR 58 2HG2 THR 58 7.135 2.787 11.403 384 3HG2 THR 58 3HG2 THR 58 5.415 3.111 11.724 385 H GLY 59 H GLY 59 5.935 -1.805 8.949 386 1HA GLY 59 1HA GLY 59 5.138 -3.711 9.834 387 2HA GLY 59 2HA GLY 59 6.392 -3.548 11.047 388 H GLN 60 H GLN 60 3.152 -2.030 10.242 389 HA GLN 60 HA GLN 60 2.254 -2.045 12.863 390 1HB GLN 60 1HB GLN 60 4.332 -0.082 12.320 391 2HB GLN 60 2HB GLN 60 2.831 0.740 12.695 392 1HG GLN 60 1HG GLN 60 2.618 -0.409 14.819 393 2HG GLN 60 2HG GLN 60 3.886 -1.547 14.409 394 1HE2 GLN 60 1HE2 GLN 60 6.041 -0.572 13.887 395 2HE2 GLN 60 2HE2 GLN 60 6.606 0.735 14.875 396 H SER 61 H SER 61 2.469 -0.335 9.688 397 HA SER 61 HA SER 61 -0.225 0.646 10.165 398 1HB SER 61 1HB SER 61 0.549 2.910 9.309 399 2HB SER 61 2HB SER 61 1.146 2.477 10.898 400 HG SER 61 HG SER 61 2.548 2.597 8.404 401 H ALA 62 H ALA 62 -1.452 1.020 8.231 402 HA ALA 62 HA ALA 62 -0.527 -0.454 5.970 403 1HB ALA 62 1HB ALA 62 -2.996 1.253 6.477 404 2HB ALA 62 2HB ALA 62 -2.746 0.232 5.040 405 3HB ALA 62 3HB ALA 62 -2.866 -0.514 6.652 406 H ASP 63 H ASP 63 -0.966 3.014 6.846 407 HA ASP 63 HA ASP 63 0.189 3.770 4.326 408 1HB ASP 63 1HB ASP 63 -1.539 5.223 5.232 409 2HB ASP 63 2HB ASP 63 -0.734 5.315 6.786 410 H CYS 64 H CYS 64 2.277 4.976 4.239 411 HA CYS 64 HA CYS 64 4.097 4.127 6.313 412 1HB CYS 64 1HB CYS 64 4.327 4.408 3.582 413 2HB CYS 64 2HB CYS 64 5.152 5.836 4.175 414 HA PRO 65 HA PRO 65 4.030 8.108 8.171 415 1HB PRO 65 1HB PRO 65 6.241 7.893 9.762 416 2HB PRO 65 2HB PRO 65 4.669 7.268 10.217 417 1HG PRO 65 1HG PRO 65 7.054 5.788 9.289 418 2HG PRO 65 2HG PRO 65 5.647 5.180 10.138 419 1HD PRO 65 1HD PRO 65 6.220 4.895 7.342 420 2HD PRO 65 2HD PRO 65 4.760 4.389 8.170 421 H ARG 66 H ARG 66 7.459 7.324 7.693 422 HA ARG 66 HA ARG 66 7.845 9.561 6.060 423 1HB ARG 66 1HB ARG 66 7.230 10.743 8.196 424 2HB ARG 66 2HB ARG 66 8.536 9.917 9.021 425 1HG ARG 66 1HG ARG 66 10.205 10.988 7.550 426 2HG ARG 66 2HG ARG 66 8.936 11.728 6.594 427 1HD ARG 66 1HD ARG 66 9.341 12.254 9.578 428 2HD ARG 66 2HD ARG 66 9.982 13.281 8.311 429 HE ARG 66 HE ARG 66 7.185 13.099 9.165 430 1HH1 ARG 66 2HH2 ARG 66 9.301 13.959 6.457 431 2HH1 ARG 66 1HH2 ARG 66 8.179 15.088 5.776 432 1HH2 ARG 66 1HH1 ARG 66 6.061 15.428 6.844 433 H TYR 67 H TYR 67 9.316 7.706 8.845 434 HA TYR 67 HA TYR 67 10.829 6.248 6.906 435 1HB TYR 67 1HB TYR 67 12.233 8.318 7.388 436 2HB TYR 67 2HB TYR 67 12.131 7.975 9.104 437 HD1 TYR 67 HD1 TYR 67 13.678 6.518 10.151 438 HD2 TYR 67 HD2 TYR 67 13.450 6.646 5.881 439 HE1 TYR 67 HE1 TYR 67 15.788 5.108 9.989 440 HE2 TYR 67 HE2 TYR 67 15.560 5.237 5.733 441 HH TYR 67 HH TYR 67 17.224 4.166 8.689 442 H HIS 68 H HIS 68 11.506 4.216 7.707 443 HA HIS 68 HA HIS 68 11.261 2.424 8.958 444 1HB HIS 68 1HB HIS 68 13.091 3.733 10.131 445 2HB HIS 68 2HB HIS 68 11.888 4.228 11.305 446 HD1 HIS 68 HD1 HIS 68 13.452 1.018 9.934 447 HD2 HIS 68 HD2 HIS 68 11.481 2.438 13.354 448 HE1 HIS 68 HE1 HIS 68 13.561 -0.864 11.656 Start of MODEL 9 1 1H GLY 1 1H GLY 1 -21.567 3.863 9.140 2 2H GLY 1 2H GLY 1 -22.877 3.303 9.984 3 3H GLY 1 3H GLY 1 -21.346 3.033 10.556 4 1HA GLY 1 1HA GLY 1 -21.010 1.270 9.320 5 2HA GLY 1 2HA GLY 1 -22.758 1.274 9.180 6 H LYS 2 H LYS 2 -21.955 0.115 7.066 7 HA LYS 2 HA LYS 2 -21.873 0.138 4.861 8 1HB LYS 2 1HB LYS 2 -23.088 2.897 5.194 9 2HB LYS 2 2HB LYS 2 -22.996 2.024 3.677 10 1HG LYS 2 1HG LYS 2 -24.702 0.600 4.241 11 2HG LYS 2 2HG LYS 2 -24.130 0.402 5.886 12 1HD LYS 2 1HD LYS 2 -25.069 2.639 6.488 13 2HD LYS 2 2HD LYS 2 -25.628 2.853 4.842 14 1HE LYS 2 1HE LYS 2 -26.485 0.498 6.585 15 2HE LYS 2 2HE LYS 2 -27.383 2.002 6.510 16 1HZ LYS 2 1HZ LYS 2 -26.910 0.095 4.297 17 2HZ LYS 2 2HZ LYS 2 -28.341 0.604 4.883 18 H GLU 3 H GLU 3 -19.509 0.903 6.401 19 HA GLU 3 HA GLU 3 -18.298 2.981 4.847 20 1HB GLU 3 1HB GLU 3 -16.439 2.783 6.350 21 2HB GLU 3 2HB GLU 3 -17.880 2.605 7.330 22 1HG GLU 3 1HG GLU 3 -17.605 0.040 6.971 23 2HG GLU 3 2HG GLU 3 -16.002 0.410 6.367 24 H CYS 4 H CYS 4 -15.769 2.286 4.259 25 HA CYS 4 HA CYS 4 -15.936 -0.288 2.881 26 1HB CYS 4 1HB CYS 4 -14.888 2.300 1.717 27 2HB CYS 4 2HB CYS 4 -14.667 0.720 0.992 28 H ASP 5 H ASP 5 -14.069 -1.544 3.152 29 HA ASP 5 HA ASP 5 -12.054 -0.509 4.866 30 1HB ASP 5 1HB ASP 5 -12.441 -3.127 3.359 31 2HB ASP 5 2HB ASP 5 -10.973 -2.808 4.263 32 H CYS 6 H CYS 6 -12.717 -0.681 1.439 33 HA CYS 6 HA CYS 6 -9.922 0.006 0.882 34 1HB CYS 6 1HB CYS 6 -11.961 -1.068 -1.075 35 2HB CYS 6 2HB CYS 6 -10.269 -0.736 -1.393 36 H SER 7 H SER 7 -9.756 1.656 -1.006 37 HA SER 7 HA SER 7 -11.604 3.766 -0.496 38 1HB SER 7 1HB SER 7 -9.342 3.620 -2.538 39 2HB SER 7 2HB SER 7 -10.163 5.077 -2.013 40 HG SER 7 HG SER 7 -8.170 4.837 -0.876 41 H SER 8 H SER 8 -11.306 1.095 -2.705 42 HA SER 8 HA SER 8 -13.322 2.322 -4.404 43 1HB SER 8 1HB SER 8 -10.838 0.815 -5.331 44 2HB SER 8 2HB SER 8 -12.188 1.191 -6.381 45 HG SER 8 HG SER 8 -10.530 3.104 -4.970 46 HA PRO 9 HA PRO 9 -15.095 -1.716 -4.080 47 1HB PRO 9 1HB PRO 9 -16.909 -1.592 -6.120 48 2HB PRO 9 2HB PRO 9 -17.224 -0.956 -4.518 49 1HG PRO 9 1HG PRO 9 -16.594 0.512 -7.006 50 2HG PRO 9 2HG PRO 9 -17.317 1.117 -5.528 51 1HD PRO 9 1HD PRO 9 -14.605 1.484 -6.387 52 2HD PRO 9 2HD PRO 9 -15.298 1.988 -4.858 53 H GLU 10 H GLU 10 -13.577 -0.513 -6.906 54 HA GLU 10 HA GLU 10 -13.631 -3.021 -8.221 55 1HB GLU 10 1HB GLU 10 -11.958 -0.521 -8.726 56 2HB GLU 10 2HB GLU 10 -12.027 -1.901 -9.804 57 1HG GLU 10 1HG GLU 10 -14.418 -0.183 -8.981 58 2HG GLU 10 2HG GLU 10 -13.584 -0.086 -10.519 59 H ASN 11 H ASN 11 -11.819 -1.676 -5.618 60 HA ASN 11 HA ASN 11 -9.373 -2.868 -5.969 61 1HB ASN 11 1HB ASN 11 -10.240 -1.274 -4.081 62 2HB ASN 11 2HB ASN 11 -10.827 -2.722 -3.288 63 1HD2 ASN 11 1HD2 ASN 11 -8.445 -0.609 -3.205 64 2HD2 ASN 11 2HD2 ASN 11 -7.094 -1.570 -2.704 65 HA PRO 12 HA PRO 12 -10.782 -7.020 -5.799 66 1HB PRO 12 1HB PRO 12 -8.394 -8.285 -6.206 67 2HB PRO 12 2HB PRO 12 -9.368 -7.635 -7.509 68 1HG PRO 12 1HG PRO 12 -6.875 -6.556 -6.344 69 2HG PRO 12 2HG PRO 12 -7.621 -6.178 -7.885 70 1HD PRO 12 1HD PRO 12 -7.668 -4.565 -5.513 71 2HD PRO 12 2HD PRO 12 -8.509 -4.242 -7.018 72 H CYS 13 H CYS 13 -8.805 -5.553 -3.540 73 HA CYS 13 HA CYS 13 -8.573 -7.824 -1.845 74 1HB CYS 13 1HB CYS 13 -8.322 -4.874 -1.220 75 2HB CYS 13 2HB CYS 13 -7.894 -6.183 -0.137 76 H CYS 14 H CYS 14 -11.069 -5.585 -2.778 77 HA CYS 14 HA CYS 14 -12.598 -6.274 -0.374 78 1HB CYS 14 1HB CYS 14 -12.481 -3.790 -2.036 79 2HB CYS 14 2HB CYS 14 -13.994 -4.213 -1.258 80 H ASP 15 H ASP 15 -14.719 -7.194 -0.720 81 HA ASP 15 HA ASP 15 -15.530 -7.913 -3.296 82 1HB ASP 15 1HB ASP 15 -16.420 -8.968 -1.236 83 2HB ASP 15 2HB ASP 15 -17.123 -7.444 -0.732 84 H ALA 16 H ALA 16 -17.094 -6.826 -4.698 85 HA ALA 16 HA ALA 16 -16.637 -4.031 -4.659 86 1HB ALA 16 1HB ALA 16 -17.920 -4.098 -6.778 87 2HB ALA 16 2HB ALA 16 -16.679 -5.372 -6.722 88 3HB ALA 16 3HB ALA 16 -18.388 -5.781 -6.434 89 H ALA 17 H ALA 17 -19.288 -6.189 -3.663 90 HA ALA 17 HA ALA 17 -21.252 -4.100 -3.876 91 1HB ALA 17 1HB ALA 17 -22.797 -5.852 -3.177 92 2HB ALA 17 2HB ALA 17 -21.697 -6.501 -4.416 93 3HB ALA 17 3HB ALA 17 -21.441 -6.903 -2.701 94 H THR 18 H THR 18 -19.662 -6.016 -1.235 95 HA THR 18 HA THR 18 -21.003 -4.370 0.743 96 HB THR 18 HB THR 18 -19.680 -6.041 2.255 97 HG1 THR 18 HG1 THR 18 -18.778 -7.785 0.980 98 1HG2 THR 18 1HG2 THR 18 -21.163 -7.938 1.731 99 2HG2 THR 18 2HG2 THR 18 -22.098 -6.430 1.582 100 3HG2 THR 18 3HG2 THR 18 -21.509 -7.262 0.122 101 H CYS 19 H CYS 19 -17.988 -4.426 -1.009 102 HA CYS 19 HA CYS 19 -16.573 -2.749 -1.188 103 1HB CYS 19 1HB CYS 19 -18.677 -1.390 -0.426 104 2HB CYS 19 2HB CYS 19 -17.795 -1.212 1.078 105 H LYS 20 H LYS 20 -16.312 -5.104 0.652 106 HA LYS 20 HA LYS 20 -14.534 -3.986 2.677 107 1HB LYS 20 1HB LYS 20 -17.175 -4.631 3.265 108 2HB LYS 20 2HB LYS 20 -16.290 -6.058 3.765 109 1HG LYS 20 1HG LYS 20 -14.942 -4.845 5.304 110 2HG LYS 20 2HG LYS 20 -15.257 -3.309 4.524 111 1HD LYS 20 1HD LYS 20 -17.541 -4.870 5.770 112 2HD LYS 20 2HD LYS 20 -16.492 -3.897 6.784 113 1HE LYS 20 1HE LYS 20 -16.986 -1.892 5.357 114 2HE LYS 20 2HE LYS 20 -18.050 -2.867 4.362 115 1HZ LYS 20 1HZ LYS 20 -19.302 -1.687 6.074 116 2HZ LYS 20 2HZ LYS 20 -19.414 -3.288 6.351 117 H LEU 21 H LEU 21 -13.299 -5.869 3.817 118 HA LEU 21 HA LEU 21 -11.792 -6.684 1.641 119 1HB LEU 21 1HB LEU 21 -11.700 -7.477 4.551 120 2HB LEU 21 2HB LEU 21 -10.487 -7.949 3.379 121 HG LEU 21 HG LEU 21 -11.180 -5.063 3.972 122 1HD1 LEU 21 1HD1 LEU 21 -10.388 -6.126 6.023 123 2HD1 LEU 21 2HD1 LEU 21 -8.953 -6.739 5.164 124 3HD1 LEU 21 3HD1 LEU 21 -9.179 -4.986 5.381 125 1HD2 LEU 21 1HD2 LEU 21 -10.140 -5.271 1.839 126 2HD2 LEU 21 2HD2 LEU 21 -8.906 -4.678 2.975 127 3HD2 LEU 21 3HD2 LEU 21 -8.907 -6.386 2.476 128 H ARG 22 H ARG 22 -11.809 -8.445 0.333 129 HA ARG 22 HA ARG 22 -13.866 -10.327 0.663 130 1HB ARG 22 1HB ARG 22 -12.015 -9.537 -1.387 131 2HB ARG 22 2HB ARG 22 -11.789 -11.259 -1.153 132 1HG ARG 22 1HG ARG 22 -13.974 -11.786 -1.810 133 2HG ARG 22 2HG ARG 22 -14.621 -10.241 -1.298 134 1HD ARG 22 1HD ARG 22 -14.559 -10.446 -3.791 135 2HD ARG 22 2HD ARG 22 -13.585 -9.105 -3.223 136 HE ARG 22 HE ARG 22 -11.927 -11.439 -3.370 137 1HH1 ARG 22 2HH2 ARG 22 -13.514 -9.061 -5.463 138 2HH1 ARG 22 1HH2 ARG 22 -12.436 -9.327 -6.792 139 1HH2 ARG 22 1HH1 ARG 22 -10.673 -10.936 -6.570 140 HA PRO 23 HA PRO 23 -10.299 -13.303 1.433 141 1HB PRO 23 1HB PRO 23 -7.713 -12.448 1.657 142 2HB PRO 23 2HB PRO 23 -8.425 -12.960 0.140 143 1HG PRO 23 1HG PRO 23 -7.822 -10.221 1.071 144 2HG PRO 23 2HG PRO 23 -8.124 -10.784 -0.560 145 1HD PRO 23 1HD PRO 23 -9.950 -9.354 1.129 146 2HD PRO 23 2HD PRO 23 -10.289 -10.018 -0.457 147 H GLY 24 H GLY 24 -8.497 -13.985 3.244 148 1HA GLY 24 1HA GLY 24 -9.135 -12.651 5.709 149 2HA GLY 24 2HA GLY 24 -7.882 -13.843 5.425 150 H ALA 25 H ALA 25 -8.709 -10.409 4.548 151 HA ALA 25 HA ALA 25 -5.843 -9.915 4.252 152 1HB ALA 25 1HB ALA 25 -6.689 -9.013 2.351 153 2HB ALA 25 2HB ALA 25 -8.340 -8.928 3.014 154 3HB ALA 25 3HB ALA 25 -7.160 -7.651 3.396 155 H GLN 26 H GLN 26 -5.086 -7.683 5.037 156 HA GLN 26 HA GLN 26 -6.384 -7.110 7.572 157 1HB GLN 26 1HB GLN 26 -3.640 -6.344 6.484 158 2HB GLN 26 2HB GLN 26 -4.263 -5.781 8.022 159 1HG GLN 26 1HG GLN 26 -4.447 -8.090 8.856 160 2HG GLN 26 2HG GLN 26 -4.002 -8.734 7.288 161 1HE2 GLN 26 1HE2 GLN 26 -2.935 -7.525 10.275 162 2HE2 GLN 26 2HE2 GLN 26 -1.224 -7.542 10.002 163 H CYS 27 H CYS 27 -5.312 -5.642 4.461 164 HA CYS 27 HA CYS 27 -7.042 -3.379 5.014 165 1HB CYS 27 1HB CYS 27 -5.243 -1.794 4.307 166 2HB CYS 27 2HB CYS 27 -5.040 -2.510 5.893 167 H GLY 28 H GLY 28 -7.205 -1.997 2.906 168 1HA GLY 28 1HA GLY 28 -6.888 -3.744 0.547 169 2HA GLY 28 2HA GLY 28 -8.026 -2.421 0.709 170 H GLU 29 H GLU 29 -6.287 -0.420 1.873 171 HA GLU 29 HA GLU 29 -4.689 0.062 -0.519 172 1HB GLU 29 1HB GLU 29 -6.833 1.797 0.742 173 2HB GLU 29 2HB GLU 29 -5.561 2.519 -0.221 174 1HG GLU 29 1HG GLU 29 -7.409 0.282 -1.181 175 2HG GLU 29 2HG GLU 29 -7.619 1.980 -1.562 176 H GLY 30 H GLY 30 -3.094 1.929 -0.218 177 1HA GLY 30 1HA GLY 30 -2.052 3.284 1.607 178 2HA GLY 30 2HA GLY 30 -2.056 1.807 2.550 179 H LEU 31 H LEU 31 0.273 3.439 1.685 180 HA LEU 31 HA LEU 31 1.430 2.157 -0.579 181 1HB LEU 31 1HB LEU 31 2.556 4.064 1.475 182 2HB LEU 31 2HB LEU 31 3.413 3.522 0.046 183 HG LEU 31 HG LEU 31 0.768 4.989 -0.069 184 1HD1 LEU 31 1HD1 LEU 31 3.567 6.135 -0.271 185 2HD1 LEU 31 2HD1 LEU 31 2.054 7.011 -0.609 186 3HD1 LEU 31 3HD1 LEU 31 2.393 6.423 1.036 187 1HD2 LEU 31 1HD2 LEU 31 1.144 3.774 -2.077 188 2HD2 LEU 31 2HD2 LEU 31 1.548 5.475 -2.412 189 3HD2 LEU 31 3HD2 LEU 31 2.847 4.287 -2.150 190 H CYS 32 H CYS 32 1.170 1.456 2.818 191 HA CYS 32 HA CYS 32 3.449 -0.362 2.622 192 1HB CYS 32 1HB CYS 32 3.367 1.318 4.489 193 2HB CYS 32 2HB CYS 32 1.954 0.488 5.109 194 H CYS 33 H CYS 33 0.261 -0.299 1.868 195 HA CYS 33 HA CYS 33 -0.431 -2.801 3.166 196 1HB CYS 33 1HB CYS 33 -2.062 -0.927 3.069 197 2HB CYS 33 2HB CYS 33 -2.083 -1.063 1.322 198 H GLU 34 H GLU 34 0.812 -4.405 2.130 199 HA GLU 34 HA GLU 34 0.560 -4.452 -0.777 200 1HB GLU 34 1HB GLU 34 2.791 -5.671 0.906 201 2HB GLU 34 2HB GLU 34 2.722 -5.623 -0.844 202 1HG GLU 34 1HG GLU 34 2.912 -3.214 1.022 203 2HG GLU 34 2HG GLU 34 4.185 -3.823 -0.015 204 H GLN 35 H GLN 35 -0.214 -6.336 -1.760 205 HA GLN 35 HA GLN 35 -1.408 -8.144 -1.902 206 1HB GLN 35 1HB GLN 35 0.859 -9.058 -0.958 207 2HB GLN 35 2HB GLN 35 -0.024 -9.308 0.534 208 1HG GLN 35 1HG GLN 35 -0.177 -11.377 -0.687 209 2HG GLN 35 2HG GLN 35 -1.757 -10.626 -0.801 210 1HE2 GLN 35 1HE2 GLN 35 -2.596 -10.130 -2.719 211 2HE2 GLN 35 2HE2 GLN 35 -1.809 -10.312 -4.252 212 H CYS 36 H CYS 36 -2.464 -5.946 -0.311 213 HA CYS 36 HA CYS 36 -4.306 -5.529 0.806 214 1HB CYS 36 1HB CYS 36 -4.938 -8.474 0.939 215 2HB CYS 36 2HB CYS 36 -6.051 -7.121 1.006 216 H LYS 37 H LYS 37 -1.633 -6.317 2.053 217 HA LYS 37 HA LYS 37 -2.617 -6.810 4.748 218 1HB LYS 37 1HB LYS 37 -0.695 -8.595 3.251 219 2HB LYS 37 2HB LYS 37 -0.678 -8.493 5.000 220 1HG LYS 37 1HG LYS 37 -3.145 -9.058 5.018 221 2HG LYS 37 2HG LYS 37 -3.083 -9.255 3.278 222 1HD LYS 37 1HD LYS 37 -2.778 -11.464 4.022 223 2HD LYS 37 2HD LYS 37 -1.126 -10.945 3.756 224 1HE LYS 37 1HE LYS 37 -0.873 -10.416 6.170 225 2HE LYS 37 2HE LYS 37 -2.550 -10.837 6.459 226 1HZ LYS 37 1HZ LYS 37 -0.456 -12.712 5.498 227 2HZ LYS 37 2HZ LYS 37 -1.121 -12.710 6.983 228 H PHE 38 H PHE 38 -0.796 -6.424 6.384 229 HA PHE 38 HA PHE 38 0.493 -3.985 5.663 230 1HB PHE 38 1HB PHE 38 0.309 -5.867 8.064 231 2HB PHE 38 2HB PHE 38 1.464 -4.550 8.105 232 HD1 PHE 38 HD1 PHE 38 -2.130 -4.980 7.145 233 HD2 PHE 38 HD2 PHE 38 0.759 -2.691 9.250 234 HE1 PHE 38 HE1 PHE 38 -3.935 -3.422 7.929 235 HE2 PHE 38 HE2 PHE 38 -1.047 -1.133 10.033 236 HZ PHE 38 HZ PHE 38 -3.372 -1.517 9.364 237 H SER 39 H SER 39 2.439 -3.801 4.668 238 HA SER 39 HA SER 39 4.039 -6.019 4.191 239 1HB SER 39 1HB SER 39 4.416 -4.378 2.613 240 2HB SER 39 2HB SER 39 4.210 -3.069 3.759 241 HG SER 39 HG SER 39 6.328 -3.366 4.524 242 H ARG 40 H ARG 40 6.479 -6.087 4.834 243 HA ARG 40 HA ARG 40 6.461 -6.234 7.646 244 1HB ARG 40 1HB ARG 40 8.496 -6.840 5.471 245 2HB ARG 40 2HB ARG 40 8.986 -6.881 7.153 246 1HG ARG 40 1HG ARG 40 6.447 -8.331 6.548 247 2HG ARG 40 2HG ARG 40 7.882 -9.016 5.810 248 1HD ARG 40 1HD ARG 40 7.534 -10.032 8.026 249 2HD ARG 40 2HD ARG 40 9.006 -9.082 8.046 250 HE ARG 40 HE ARG 40 6.414 -7.963 9.062 251 1HH1 ARG 40 2HH2 ARG 40 9.466 -9.306 10.073 252 2HH1 ARG 40 1HH2 ARG 40 9.836 -8.047 11.202 253 1HH2 ARG 40 1HH1 ARG 40 8.221 -6.304 11.561 254 H ALA 41 H ALA 41 8.133 -5.220 9.088 255 HA ALA 41 HA ALA 41 8.363 -2.460 8.627 256 1HB ALA 41 1HB ALA 41 8.244 -3.590 10.854 257 2HB ALA 41 2HB ALA 41 9.881 -4.235 10.582 258 3HB ALA 41 3HB ALA 41 9.626 -2.478 10.714 259 H GLY 42 H GLY 42 9.961 -1.225 7.685 260 1HA GLY 42 1HA GLY 42 12.205 -0.697 7.383 261 2HA GLY 42 2HA GLY 42 12.638 -2.392 7.489 262 H LYS 43 H LYS 43 9.986 -2.620 5.596 263 HA LYS 43 HA LYS 43 11.484 -2.717 3.170 264 1HB LYS 43 1HB LYS 43 9.610 -4.278 3.856 265 2HB LYS 43 2HB LYS 43 8.489 -2.970 3.540 266 1HG LYS 43 1HG LYS 43 9.570 -2.801 1.191 267 2HG LYS 43 2HG LYS 43 10.360 -4.323 1.552 268 1HD LYS 43 1HD LYS 43 7.338 -3.892 1.658 269 2HD LYS 43 2HD LYS 43 8.186 -4.583 0.289 270 1HE LYS 43 1HE LYS 43 9.086 -6.390 1.836 271 2HE LYS 43 2HE LYS 43 8.088 -5.735 3.117 272 1HZ LYS 43 1HZ LYS 43 6.126 -6.155 1.716 273 2HZ LYS 43 2HZ LYS 43 7.056 -6.769 0.528 274 H ILE 44 H ILE 44 11.721 -1.175 1.616 275 HA ILE 44 HA ILE 44 11.072 1.462 2.357 276 HB ILE 44 HB ILE 44 12.447 0.093 0.118 277 1HG1 ILE 44 1HG1 ILE 44 14.138 1.897 0.668 278 2HG1 ILE 44 2HG1 ILE 44 13.090 2.390 1.983 279 1HG2 ILE 44 1HG2 ILE 44 12.653 2.287 -1.100 280 2HG2 ILE 44 2HG2 ILE 44 11.063 1.497 -1.211 281 3HG2 ILE 44 3HG2 ILE 44 11.294 2.879 -0.115 282 1HD1 ILE 44 1HD1 ILE 44 13.272 0.214 3.057 283 2HD1 ILE 44 2HD1 ILE 44 14.117 -0.463 1.645 284 3HD1 ILE 44 3HD1 ILE 44 14.916 0.764 2.657 285 H CYS 45 H CYS 45 9.233 2.602 2.068 286 HA CYS 45 HA CYS 45 7.152 1.315 0.527 287 1HB CYS 45 1HB CYS 45 5.636 2.835 1.597 288 2HB CYS 45 2HB CYS 45 6.666 2.083 2.799 289 H ARG 46 H ARG 46 9.356 4.116 0.515 290 HA ARG 46 HA ARG 46 8.161 4.965 -1.978 291 1HB ARG 46 1HB ARG 46 7.250 6.286 0.073 292 2HB ARG 46 2HB ARG 46 8.858 6.968 0.216 293 1HG ARG 46 1HG ARG 46 8.712 7.831 -2.121 294 2HG ARG 46 2HG ARG 46 7.115 7.128 -2.289 295 1HD ARG 46 1HD ARG 46 7.780 9.146 -0.099 296 2HD ARG 46 2HD ARG 46 7.209 9.638 -1.681 297 HE ARG 46 HE ARG 46 5.120 8.373 -1.253 298 1HH1 ARG 46 2HH2 ARG 46 7.217 8.081 1.533 299 2HH1 ARG 46 1HH2 ARG 46 5.971 8.385 2.697 300 1HH2 ARG 46 1HH1 ARG 46 3.718 8.702 1.932 301 H ILE 47 H ILE 47 9.681 5.908 -3.436 302 HA ILE 47 HA ILE 47 12.426 5.414 -2.721 303 HB ILE 47 HB ILE 47 11.047 6.244 -5.271 304 1HG1 ILE 47 1HG1 ILE 47 12.345 3.832 -5.661 305 2HG1 ILE 47 2HG1 ILE 47 11.758 3.687 -4.016 306 1HG2 ILE 47 1HG2 ILE 47 13.320 7.239 -5.109 307 2HG2 ILE 47 2HG2 ILE 47 13.984 5.599 -4.912 308 3HG2 ILE 47 3HG2 ILE 47 13.150 6.046 -6.420 309 1HD1 ILE 47 1HD1 ILE 47 10.097 2.895 -5.729 310 2HD1 ILE 47 2HD1 ILE 47 9.468 4.220 -4.719 311 3HD1 ILE 47 3HD1 ILE 47 10.025 4.551 -6.377 312 HA PRO 48 HA PRO 48 13.261 9.607 -1.820 313 1HB PRO 48 1HB PRO 48 15.978 9.415 -1.583 314 2HB PRO 48 2HB PRO 48 14.873 9.054 -0.272 315 1HG PRO 48 1HG PRO 48 16.405 7.183 -1.972 316 2HG PRO 48 2HG PRO 48 15.649 6.887 -0.419 317 1HD PRO 48 1HD PRO 48 14.666 6.076 -2.990 318 2HD PRO 48 2HD PRO 48 13.854 5.882 -1.448 319 H ARG 49 H ARG 49 13.426 11.431 -3.008 320 HA ARG 49 HA ARG 49 14.375 11.144 -5.642 321 1HB ARG 49 1HB ARG 49 12.642 12.840 -4.825 322 2HB ARG 49 2HB ARG 49 13.943 13.724 -4.054 323 1HG ARG 49 1HG ARG 49 15.093 13.826 -6.351 324 2HG ARG 49 2HG ARG 49 13.617 13.176 -7.038 325 1HD ARG 49 1HD ARG 49 13.779 15.749 -5.392 326 2HD ARG 49 2HD ARG 49 13.720 15.690 -7.141 327 HE ARG 49 HE ARG 49 11.485 15.238 -5.303 328 1HH1 ARG 49 2HH2 ARG 49 12.698 14.570 -8.565 329 2HH1 ARG 49 1HH2 ARG 49 11.118 14.381 -9.248 330 1HH2 ARG 49 1HH1 ARG 49 9.193 14.602 -7.836 331 H GLY 50 H GLY 50 16.575 10.311 -5.360 332 1HA GLY 50 1HA GLY 50 18.770 10.739 -5.662 333 2HA GLY 50 2HA GLY 50 18.449 12.453 -5.492 334 H ASP 51 H ASP 51 18.152 13.335 -3.198 335 HA ASP 51 HA ASP 51 20.466 12.153 -1.913 336 1HB ASP 51 1HB ASP 51 20.559 14.514 -2.828 337 2HB ASP 51 2HB ASP 51 19.313 14.972 -1.684 338 H MET 52 H MET 52 17.180 12.075 -1.603 339 HA MET 52 HA MET 52 16.965 12.789 1.153 340 1HB MET 52 1HB MET 52 15.118 11.578 -0.956 341 2HB MET 52 2HB MET 52 14.606 11.661 0.717 342 1HG MET 52 1HG MET 52 14.798 14.091 0.745 343 2HG MET 52 2HG MET 52 15.608 14.108 -0.808 344 1HE MET 52 1HE MET 52 11.166 13.268 -0.008 345 2HE MET 52 2HE MET 52 12.366 12.023 0.409 346 3HE MET 52 3HE MET 52 12.437 13.622 1.186 347 HA PRO 53 HA PRO 53 17.206 8.603 2.673 348 1HB PRO 53 1HB PRO 53 15.656 8.793 4.915 349 2HB PRO 53 2HB PRO 53 17.354 9.223 4.885 350 1HG PRO 53 1HG PRO 53 14.993 11.001 4.938 351 2HG PRO 53 2HG PRO 53 16.659 11.376 5.331 352 1HD PRO 53 1HD PRO 53 15.267 12.066 2.919 353 2HD PRO 53 2HD PRO 53 16.964 12.339 3.265 354 H ASP 54 H ASP 54 16.184 6.646 2.413 355 HA ASP 54 HA ASP 54 13.793 6.784 0.980 356 1HB ASP 54 1HB ASP 54 13.783 4.278 1.313 357 2HB ASP 54 2HB ASP 54 15.284 4.902 0.660 358 H ASP 55 H ASP 55 11.616 6.347 1.696 359 HA ASP 55 HA ASP 55 11.248 6.508 4.541 360 1HB ASP 55 1HB ASP 55 9.178 6.327 2.303 361 2HB ASP 55 2HB ASP 55 8.850 6.756 3.970 362 H ARG 56 H ARG 56 10.046 4.820 5.749 363 HA ARG 56 HA ARG 56 10.389 2.272 4.380 364 1HB ARG 56 1HB ARG 56 11.247 3.090 7.198 365 2HB ARG 56 2HB ARG 56 11.196 1.419 6.676 366 1HG ARG 56 1HG ARG 56 12.834 1.859 4.898 367 2HG ARG 56 2HG ARG 56 12.788 3.581 5.222 368 1HD ARG 56 1HD ARG 56 13.750 3.229 7.473 369 2HD ARG 56 2HD ARG 56 13.682 1.490 7.266 370 HE ARG 56 HE ARG 56 15.167 2.592 5.084 371 1HH1 ARG 56 2HH2 ARG 56 15.480 2.175 8.589 372 2HH1 ARG 56 1HH2 ARG 56 17.205 2.032 8.543 373 1HH2 ARG 56 1HH1 ARG 56 18.343 2.226 6.442 374 H CYS 57 H CYS 57 9.028 0.482 5.212 375 HA CYS 57 HA CYS 57 6.562 1.309 6.347 376 1HB CYS 57 1HB CYS 57 7.775 -1.278 5.485 377 2HB CYS 57 2HB CYS 57 6.417 -1.334 6.591 378 H THR 58 H THR 58 5.742 0.541 8.482 379 HA THR 58 HA THR 58 7.935 0.363 10.429 380 HB THR 58 HB THR 58 5.810 0.999 11.934 381 HG1 THR 58 HG1 THR 58 5.140 2.251 9.416 382 1HG2 THR 58 1HG2 THR 58 7.643 2.618 11.604 383 2HG2 THR 58 2HG2 THR 58 7.115 2.916 9.930 384 3HG2 THR 58 3HG2 THR 58 6.094 3.438 11.292 385 H GLY 59 H GLY 59 5.625 -1.548 8.787 386 1HA GLY 59 1HA GLY 59 4.909 -3.668 9.152 387 2HA GLY 59 2HA GLY 59 5.874 -3.747 10.613 388 H GLN 60 H GLN 60 4.003 -0.879 10.646 389 HA GLN 60 HA GLN 60 2.082 -2.237 12.366 390 1HB GLN 60 1HB GLN 60 3.798 0.194 12.994 391 2HB GLN 60 2HB GLN 60 2.345 -0.173 13.902 392 1HG GLN 60 1HG GLN 60 3.238 -2.170 14.798 393 2HG GLN 60 2HG GLN 60 4.404 -2.355 13.504 394 1HE2 GLN 60 1HE2 GLN 60 6.294 -1.147 13.480 395 2HE2 GLN 60 2HE2 GLN 60 6.918 -0.341 14.882 396 H SER 61 H SER 61 2.275 -0.765 9.538 397 HA SER 61 HA SER 61 -0.015 0.938 9.972 398 1HB SER 61 1HB SER 61 2.351 2.049 8.437 399 2HB SER 61 2HB SER 61 0.976 2.914 9.095 400 HG SER 61 HG SER 61 3.246 1.819 10.487 401 H ALA 62 H ALA 62 -1.313 1.177 8.069 402 HA ALA 62 HA ALA 62 -0.579 -0.592 5.886 403 1HB ALA 62 1HB ALA 62 -2.917 -0.080 5.138 404 2HB ALA 62 2HB ALA 62 -2.836 -0.754 6.785 405 3HB ALA 62 3HB ALA 62 -3.095 0.991 6.548 406 H ASP 63 H ASP 63 -1.326 2.898 6.530 407 HA ASP 63 HA ASP 63 -0.166 3.548 3.981 408 1HB ASP 63 1HB ASP 63 -1.126 5.296 6.295 409 2HB ASP 63 2HB ASP 63 -0.554 5.924 4.763 410 H CYS 64 H CYS 64 1.886 4.718 3.799 411 HA CYS 64 HA CYS 64 3.753 3.884 5.761 412 1HB CYS 64 1HB CYS 64 4.137 4.018 3.269 413 2HB CYS 64 2HB CYS 64 4.228 5.760 3.440 414 HA PRO 65 HA PRO 65 3.704 7.713 8.002 415 1HB PRO 65 1HB PRO 65 5.644 7.064 9.814 416 2HB PRO 65 2HB PRO 65 3.949 6.686 10.048 417 1HG PRO 65 1HG PRO 65 6.164 4.877 9.301 418 2HG PRO 65 2HG PRO 65 4.586 4.473 9.945 419 1HD PRO 65 1HD PRO 65 5.442 4.223 7.219 420 2HD PRO 65 2HD PRO 65 3.831 3.929 7.843 421 H ARG 66 H ARG 66 7.016 6.609 8.254 422 HA ARG 66 HA ARG 66 7.829 8.104 6.031 423 1HB ARG 66 1HB ARG 66 7.391 9.756 8.167 424 2HB ARG 66 2HB ARG 66 9.041 9.279 8.517 425 1HG ARG 66 1HG ARG 66 8.129 10.387 5.821 426 2HG ARG 66 2HG ARG 66 8.838 11.368 7.087 427 1HD ARG 66 1HD ARG 66 10.889 9.877 7.033 428 2HD ARG 66 2HD ARG 66 10.183 9.009 5.685 429 HE ARG 66 HE ARG 66 10.285 11.902 5.249 430 1HH1 ARG 66 2HH2 ARG 66 12.281 8.979 5.141 431 2HH1 ARG 66 1HH2 ARG 66 13.157 9.478 3.733 432 1HH2 ARG 66 1HH1 ARG 66 12.823 11.700 2.884 433 H TYR 67 H TYR 67 9.059 7.280 9.367 434 HA TYR 67 HA TYR 67 10.912 5.381 8.213 435 1HB TYR 67 1HB TYR 67 11.910 7.772 8.133 436 2HB TYR 67 2HB TYR 67 11.734 7.844 9.875 437 HD1 TYR 67 HD1 TYR 67 13.302 6.757 11.338 438 HD2 TYR 67 HD2 TYR 67 13.547 6.181 7.106 439 HE1 TYR 67 HE1 TYR 67 15.596 5.695 11.607 440 HE2 TYR 67 HE2 TYR 67 15.840 5.123 7.390 441 HH TYR 67 HH TYR 67 17.356 4.463 8.775 442 H HIS 68 H HIS 68 8.542 5.694 10.293 443 HA HIS 68 HA HIS 68 9.583 4.566 12.612 444 1HB HIS 68 1HB HIS 68 10.345 7.291 12.254 445 2HB HIS 68 2HB HIS 68 9.154 7.245 13.539 446 HD1 HIS 68 HD1 HIS 68 12.172 5.024 12.658 447 HD2 HIS 68 HD2 HIS 68 10.432 6.999 15.924 448 HE1 HIS 68 HE1 HIS 68 13.660 4.524 14.670 Start of MODEL 10 1 1H GLY 1 1H GLY 1 -19.443 10.227 3.280 2 2H GLY 1 2H GLY 1 -18.625 9.116 4.196 3 3H GLY 1 3H GLY 1 -18.889 8.829 2.587 4 1HA GLY 1 1HA GLY 1 -20.928 8.984 4.685 5 2HA GLY 1 2HA GLY 1 -21.268 8.790 2.977 6 H LYS 2 H LYS 2 -20.497 6.823 1.848 7 HA LYS 2 HA LYS 2 -20.804 4.507 3.412 8 1HB LYS 2 1HB LYS 2 -21.404 4.740 1.003 9 2HB LYS 2 2HB LYS 2 -19.699 4.787 0.601 10 1HG LYS 2 1HG LYS 2 -19.374 2.536 1.604 11 2HG LYS 2 2HG LYS 2 -21.058 2.490 2.090 12 1HD LYS 2 1HD LYS 2 -21.722 2.704 -0.344 13 2HD LYS 2 2HD LYS 2 -20.028 2.630 -0.783 14 1HE LYS 2 1HE LYS 2 -19.875 0.382 0.389 15 2HE LYS 2 2HE LYS 2 -21.602 0.454 0.675 16 1HZ LYS 2 1HZ LYS 2 -21.057 -0.776 -1.368 17 2HZ LYS 2 2HZ LYS 2 -21.954 0.534 -1.728 18 H GLU 3 H GLU 3 -19.313 3.005 4.207 19 HA GLU 3 HA GLU 3 -16.659 4.102 4.493 20 1HB GLU 3 1HB GLU 3 -18.013 1.715 5.828 21 2HB GLU 3 2HB GLU 3 -16.391 2.268 6.198 22 1HG GLU 3 1HG GLU 3 -17.314 4.511 6.846 23 2HG GLU 3 2HG GLU 3 -18.933 3.940 6.495 24 H CYS 4 H CYS 4 -14.878 3.321 3.412 25 HA CYS 4 HA CYS 4 -15.170 0.672 2.196 26 1HB CYS 4 1HB CYS 4 -13.728 3.057 1.020 27 2HB CYS 4 2HB CYS 4 -13.725 1.437 0.354 28 H ASP 5 H ASP 5 -13.523 -0.759 2.784 29 HA ASP 5 HA ASP 5 -11.366 0.184 4.359 30 1HB ASP 5 1HB ASP 5 -11.929 -2.480 2.979 31 2HB ASP 5 2HB ASP 5 -10.522 -2.213 3.989 32 H CYS 6 H CYS 6 -12.111 -0.294 0.946 33 HA CYS 6 HA CYS 6 -9.272 -0.127 0.268 34 1HB CYS 6 1HB CYS 6 -11.601 -0.986 -1.461 35 2HB CYS 6 2HB CYS 6 -9.919 -0.940 -1.950 36 H SER 7 H SER 7 -8.929 1.223 -1.872 37 HA SER 7 HA SER 7 -10.444 3.662 -1.592 38 1HB SER 7 1HB SER 7 -7.997 2.975 -3.282 39 2HB SER 7 2HB SER 7 -8.737 4.563 -3.220 40 HG SER 7 HG SER 7 -7.779 3.182 -0.864 41 H SER 8 H SER 8 -10.644 0.739 -3.292 42 HA SER 8 HA SER 8 -12.167 2.007 -5.400 43 1HB SER 8 1HB SER 8 -9.920 0.000 -5.874 44 2HB SER 8 2HB SER 8 -11.075 0.485 -7.099 45 HG SER 8 HG SER 8 -10.324 2.702 -6.843 46 HA PRO 9 HA PRO 9 -14.601 -1.627 -4.754 47 1HB PRO 9 1HB PRO 9 -16.180 -1.537 -6.983 48 2HB PRO 9 2HB PRO 9 -16.527 -0.628 -5.525 49 1HG PRO 9 1HG PRO 9 -15.444 0.342 -8.099 50 2HG PRO 9 2HG PRO 9 -16.187 1.260 -6.804 51 1HD PRO 9 1HD PRO 9 -13.386 1.084 -7.396 52 2HD PRO 9 2HD PRO 9 -14.120 1.908 -6.034 53 H GLU 10 H GLU 10 -12.717 -1.094 -7.583 54 HA GLU 10 HA GLU 10 -13.049 -3.757 -8.497 55 1HB GLU 10 1HB GLU 10 -11.097 -1.542 -9.251 56 2HB GLU 10 2HB GLU 10 -11.134 -3.098 -10.056 57 1HG GLU 10 1HG GLU 10 -13.530 -2.730 -10.668 58 2HG GLU 10 2HG GLU 10 -13.504 -1.179 -9.853 59 H ASN 11 H ASN 11 -11.177 -2.215 -6.031 60 HA ASN 11 HA ASN 11 -8.919 -3.739 -5.966 61 1HB ASN 11 1HB ASN 11 -9.628 -1.810 -4.404 62 2HB ASN 11 2HB ASN 11 -10.591 -2.975 -3.519 63 1HD2 ASN 11 1HD2 ASN 11 -7.840 -1.364 -3.387 64 2HD2 ASN 11 2HD2 ASN 11 -6.788 -2.468 -2.565 65 HA PRO 12 HA PRO 12 -10.880 -7.608 -5.510 66 1HB PRO 12 1HB PRO 12 -8.674 -9.222 -5.536 67 2HB PRO 12 2HB PRO 12 -9.405 -8.576 -6.991 68 1HG PRO 12 1HG PRO 12 -6.912 -7.740 -5.641 69 2HG PRO 12 2HG PRO 12 -7.433 -7.417 -7.284 70 1HD PRO 12 1HD PRO 12 -7.483 -5.586 -5.075 71 2HD PRO 12 2HD PRO 12 -8.111 -5.302 -6.686 72 H CYS 13 H CYS 13 -8.844 -6.269 -3.188 73 HA CYS 13 HA CYS 13 -9.109 -8.367 -1.305 74 1HB CYS 13 1HB CYS 13 -8.538 -5.439 -0.807 75 2HB CYS 13 2HB CYS 13 -8.267 -6.762 0.309 76 H CYS 14 H CYS 14 -11.088 -5.699 -2.496 77 HA CYS 14 HA CYS 14 -12.941 -6.094 -0.269 78 1HB CYS 14 1HB CYS 14 -12.527 -3.805 -2.184 79 2HB CYS 14 2HB CYS 14 -14.006 -3.974 -1.258 80 H ASP 15 H ASP 15 -15.215 -6.577 -0.804 81 HA ASP 15 HA ASP 15 -15.723 -7.341 -3.510 82 1HB ASP 15 1HB ASP 15 -16.806 -8.383 -1.438 83 2HB ASP 15 2HB ASP 15 -17.700 -6.891 -1.230 84 H ALA 16 H ALA 16 -17.378 -6.196 -4.864 85 HA ALA 16 HA ALA 16 -16.899 -3.411 -4.796 86 1HB ALA 16 1HB ALA 16 -18.817 -5.101 -6.452 87 2HB ALA 16 2HB ALA 16 -18.361 -3.416 -6.797 88 3HB ALA 16 3HB ALA 16 -17.134 -4.702 -6.876 89 H ALA 17 H ALA 17 -19.468 -5.558 -3.605 90 HA ALA 17 HA ALA 17 -21.471 -3.536 -3.585 91 1HB ALA 17 1HB ALA 17 -22.805 -5.253 -2.471 92 2HB ALA 17 2HB ALA 17 -21.903 -5.983 -3.821 93 3HB ALA 17 3HB ALA 17 -21.344 -6.218 -2.147 94 H THR 18 H THR 18 -19.167 -4.946 -1.204 95 HA THR 18 HA THR 18 -20.357 -3.354 0.919 96 HB THR 18 HB THR 18 -18.833 -4.715 2.332 97 HG1 THR 18 HG1 THR 18 -17.248 -5.967 1.232 98 1HG2 THR 18 1HG2 THR 18 -19.874 -6.568 0.140 99 2HG2 THR 18 2HG2 THR 18 -19.675 -6.929 1.871 100 3HG2 THR 18 3HG2 THR 18 -20.963 -5.824 1.335 101 H CYS 19 H CYS 19 -17.609 -3.307 -1.297 102 HA CYS 19 HA CYS 19 -15.997 -1.844 -1.599 103 1HB CYS 19 1HB CYS 19 -17.940 -0.203 -0.976 104 2HB CYS 19 2HB CYS 19 -17.040 0.016 0.511 105 H LYS 20 H LYS 20 -16.206 -3.953 0.673 106 HA LYS 20 HA LYS 20 -14.078 -2.911 2.378 107 1HB LYS 20 1HB LYS 20 -16.855 -3.649 3.236 108 2HB LYS 20 2HB LYS 20 -15.517 -4.020 4.304 109 1HG LYS 20 1HG LYS 20 -14.803 -1.674 4.332 110 2HG LYS 20 2HG LYS 20 -15.965 -1.255 3.091 111 1HD LYS 20 1HD LYS 20 -17.002 -0.571 5.125 112 2HD LYS 20 2HD LYS 20 -17.800 -2.076 4.716 113 1HE LYS 20 1HE LYS 20 -16.415 -3.327 6.303 114 2HE LYS 20 2HE LYS 20 -15.400 -1.929 6.598 115 1HZ LYS 20 1HZ LYS 20 -17.326 -0.793 7.561 116 2HZ LYS 20 2HZ LYS 20 -18.297 -2.062 7.251 117 H LEU 21 H LEU 21 -13.257 -4.814 3.865 118 HA LEU 21 HA LEU 21 -12.115 -6.391 1.867 119 1HB LEU 21 1HB LEU 21 -11.973 -6.620 4.877 120 2HB LEU 21 2HB LEU 21 -10.932 -7.472 3.754 121 HG LEU 21 HG LEU 21 -11.093 -4.461 3.734 122 1HD1 LEU 21 1HD1 LEU 21 -9.311 -6.154 5.506 123 2HD1 LEU 21 2HD1 LEU 21 -9.152 -4.401 5.249 124 3HD1 LEU 21 3HD1 LEU 21 -10.608 -5.056 6.035 125 1HD2 LEU 21 1HD2 LEU 21 -8.900 -6.391 2.925 126 2HD2 LEU 21 2HD2 LEU 21 -10.031 -5.572 1.820 127 3HD2 LEU 21 3HD2 LEU 21 -8.864 -4.619 2.767 128 H ARG 22 H ARG 22 -12.536 -8.433 1.093 129 HA ARG 22 HA ARG 22 -14.751 -9.835 2.217 130 1HB ARG 22 1HB ARG 22 -12.856 -11.087 0.219 131 2HB ARG 22 2HB ARG 22 -14.598 -11.246 0.328 132 1HG ARG 22 1HG ARG 22 -14.703 -8.719 -0.285 133 2HG ARG 22 2HG ARG 22 -13.010 -8.865 -0.712 134 1HD ARG 22 1HD ARG 22 -15.231 -10.611 -1.883 135 2HD ARG 22 2HD ARG 22 -14.578 -9.189 -2.671 136 HE ARG 22 HE ARG 22 -12.355 -10.806 -2.036 137 1HH1 ARG 22 2HH2 ARG 22 -15.197 -10.936 -4.145 138 2HH1 ARG 22 1HH2 ARG 22 -14.499 -12.099 -5.224 139 1HH2 ARG 22 1HH1 ARG 22 -12.272 -12.885 -4.819 140 HA PRO 23 HA PRO 23 -11.383 -13.014 2.797 141 1HB PRO 23 1HB PRO 23 -8.726 -12.461 2.476 142 2HB PRO 23 2HB PRO 23 -9.755 -13.013 1.170 143 1HG PRO 23 1HG PRO 23 -8.709 -10.297 1.684 144 2HG PRO 23 2HG PRO 23 -9.364 -10.958 0.200 145 1HD PRO 23 1HD PRO 23 -10.689 -9.177 2.018 146 2HD PRO 23 2HD PRO 23 -11.382 -9.930 0.595 147 H GLY 24 H GLY 24 -9.479 -13.820 4.337 148 1HA GLY 24 1HA GLY 24 -9.690 -12.427 6.822 149 2HA GLY 24 2HA GLY 24 -8.604 -13.742 6.419 150 H ALA 25 H ALA 25 -9.122 -10.215 5.646 151 HA ALA 25 HA ALA 25 -6.234 -10.093 5.108 152 1HB ALA 25 1HB ALA 25 -7.176 -9.707 3.033 153 2HB ALA 25 2HB ALA 25 -8.662 -9.004 3.717 154 3HB ALA 25 3HB ALA 25 -7.162 -8.046 3.672 155 H GLN 26 H GLN 26 -5.321 -7.802 5.401 156 HA GLN 26 HA GLN 26 -6.459 -6.746 7.855 157 1HB GLN 26 1HB GLN 26 -3.707 -6.349 6.601 158 2HB GLN 26 2HB GLN 26 -4.223 -5.622 8.109 159 1HG GLN 26 1HG GLN 26 -4.585 -7.871 9.099 160 2HG GLN 26 2HG GLN 26 -4.154 -8.630 7.580 161 1HE2 GLN 26 1HE2 GLN 26 -3.055 -7.123 10.459 162 2HE2 GLN 26 2HE2 GLN 26 -1.347 -7.296 10.226 163 H CYS 27 H CYS 27 -5.222 -5.763 4.596 164 HA CYS 27 HA CYS 27 -6.778 -3.315 4.862 165 1HB CYS 27 1HB CYS 27 -4.829 -2.060 3.845 166 2HB CYS 27 2HB CYS 27 -4.717 -2.478 5.543 167 H GLY 28 H GLY 28 -6.955 -2.227 2.612 168 1HA GLY 28 1HA GLY 28 -6.794 -4.262 0.477 169 2HA GLY 28 2HA GLY 28 -7.910 -2.912 0.522 170 H GLU 29 H GLU 29 -5.854 -0.974 1.551 171 HA GLU 29 HA GLU 29 -4.203 -0.796 -0.830 172 1HB GLU 29 1HB GLU 29 -6.484 0.948 -0.112 173 2HB GLU 29 2HB GLU 29 -5.013 1.837 -0.447 174 1HG GLU 29 1HG GLU 29 -5.873 -0.378 -2.328 175 2HG GLU 29 2HG GLU 29 -6.654 1.188 -2.429 176 H GLY 30 H GLY 30 -2.578 1.135 -0.576 177 1HA GLY 30 1HA GLY 30 -1.651 2.573 1.265 178 2HA GLY 30 2HA GLY 30 -1.651 1.111 2.231 179 H LEU 31 H LEU 31 0.628 2.860 1.295 180 HA LEU 31 HA LEU 31 1.974 1.555 -0.797 181 1HB LEU 31 1HB LEU 31 2.889 3.407 1.400 182 2HB LEU 31 2HB LEU 31 3.953 2.817 0.139 183 HG LEU 31 HG LEU 31 1.396 4.227 -0.587 184 1HD1 LEU 31 1HD1 LEU 31 4.003 5.572 0.172 185 2HD1 LEU 31 2HD1 LEU 31 2.627 6.367 -0.630 186 3HD1 LEU 31 3HD1 LEU 31 2.441 5.712 1.014 187 1HD2 LEU 31 1HD2 LEU 31 4.088 3.971 -1.955 188 2HD2 LEU 31 2HD2 LEU 31 2.597 3.093 -2.370 189 3HD2 LEU 31 3HD2 LEU 31 2.680 4.857 -2.586 190 H CYS 32 H CYS 32 1.549 0.861 2.626 191 HA CYS 32 HA CYS 32 3.757 -1.050 2.482 192 1HB CYS 32 1HB CYS 32 3.798 0.719 4.264 193 2HB CYS 32 2HB CYS 32 2.360 -0.010 4.953 194 H CYS 33 H CYS 33 0.792 -1.113 1.463 195 HA CYS 33 HA CYS 33 -0.006 -3.493 2.963 196 1HB CYS 33 1HB CYS 33 -1.629 -1.599 2.816 197 2HB CYS 33 2HB CYS 33 -1.679 -1.822 1.079 198 H GLU 34 H GLU 34 0.478 -5.432 1.961 199 HA GLU 34 HA GLU 34 -0.180 -5.554 -0.838 200 1HB GLU 34 1HB GLU 34 2.034 -7.221 -0.789 201 2HB GLU 34 2HB GLU 34 1.997 -5.607 -1.473 202 1HG GLU 34 1HG GLU 34 2.799 -4.626 0.624 203 2HG GLU 34 2HG GLU 34 2.638 -6.157 1.461 204 H GLN 35 H GLN 35 -0.649 -7.807 -1.554 205 HA GLN 35 HA GLN 35 -1.791 -9.629 -1.268 206 1HB GLN 35 1HB GLN 35 0.476 -10.206 -0.042 207 2HB GLN 35 2HB GLN 35 -0.495 -10.161 1.416 208 1HG GLN 35 1HG GLN 35 -2.124 -11.775 0.204 209 2HG GLN 35 2HG GLN 35 -0.870 -11.975 -1.003 210 1HE2 GLN 35 1HE2 GLN 35 1.330 -12.508 -0.161 211 2HE2 GLN 35 2HE2 GLN 35 1.457 -13.649 1.135 212 H CYS 36 H CYS 36 -2.742 -7.029 -0.102 213 HA CYS 36 HA CYS 36 -4.435 -6.251 1.056 214 1HB CYS 36 1HB CYS 36 -5.369 -9.066 1.611 215 2HB CYS 36 2HB CYS 36 -6.324 -7.597 1.566 216 H LYS 37 H LYS 37 -1.794 -7.115 2.269 217 HA LYS 37 HA LYS 37 -2.678 -7.287 5.050 218 1HB LYS 37 1HB LYS 37 -0.738 -9.156 3.672 219 2HB LYS 37 2HB LYS 37 -0.769 -8.940 5.411 220 1HG LYS 37 1HG LYS 37 -3.082 -9.700 5.549 221 2HG LYS 37 2HG LYS 37 -3.256 -9.674 3.805 222 1HD LYS 37 1HD LYS 37 -1.376 -11.424 3.698 223 2HD LYS 37 2HD LYS 37 -1.492 -11.548 5.441 224 1HE LYS 37 1HE LYS 37 -3.835 -12.268 5.299 225 2HE LYS 37 2HE LYS 37 -3.874 -11.958 3.575 226 1HZ LYS 37 1HZ LYS 37 -2.177 -13.701 3.290 227 2HZ LYS 37 2HZ LYS 37 -2.158 -13.996 4.893 228 H PHE 38 H PHE 38 -0.799 -6.747 6.573 229 HA PHE 38 HA PHE 38 0.488 -4.402 5.560 230 1HB PHE 38 1HB PHE 38 0.338 -6.001 8.163 231 2HB PHE 38 2HB PHE 38 1.495 -4.691 8.029 232 HD1 PHE 38 HD1 PHE 38 -2.046 -5.014 6.881 233 HD2 PHE 38 HD2 PHE 38 0.745 -2.913 9.289 234 HE1 PHE 38 HE1 PHE 38 -3.833 -3.371 7.519 235 HE2 PHE 38 HE2 PHE 38 -1.041 -1.270 9.927 236 HZ PHE 38 HZ PHE 38 -3.309 -1.518 9.034 237 H SER 39 H SER 39 2.572 -4.173 4.844 238 HA SER 39 HA SER 39 4.002 -6.573 4.387 239 1HB SER 39 1HB SER 39 3.999 -4.806 2.701 240 2HB SER 39 2HB SER 39 4.649 -3.646 3.842 241 HG SER 39 HG SER 39 5.956 -5.716 2.420 242 H ARG 40 H ARG 40 6.731 -5.754 4.671 243 HA ARG 40 HA ARG 40 6.751 -6.223 7.534 244 1HB ARG 40 1HB ARG 40 9.008 -7.332 7.021 245 2HB ARG 40 2HB ARG 40 7.611 -8.125 6.320 246 1HG ARG 40 1HG ARG 40 8.082 -7.317 4.133 247 2HG ARG 40 2HG ARG 40 9.094 -6.014 4.725 248 1HD ARG 40 1HD ARG 40 10.787 -7.712 5.505 249 2HD ARG 40 2HD ARG 40 9.784 -8.991 4.848 250 HE ARG 40 HE ARG 40 10.519 -8.433 2.695 251 1HH1 ARG 40 2HH2 ARG 40 11.338 -5.793 4.911 252 2HH1 ARG 40 1HH2 ARG 40 12.208 -4.893 3.714 253 1HH2 ARG 40 1HH1 ARG 40 12.377 -5.759 1.485 254 H ALA 41 H ALA 41 8.391 -5.202 8.876 255 HA ALA 41 HA ALA 41 8.867 -2.541 8.170 256 1HB ALA 41 1HB ALA 41 10.173 -4.244 10.329 257 2HB ALA 41 2HB ALA 41 10.093 -2.467 10.289 258 3HB ALA 41 3HB ALA 41 8.603 -3.420 10.482 259 H GLY 42 H GLY 42 10.219 -1.875 6.575 260 1HA GLY 42 1HA GLY 42 12.790 -1.748 6.413 261 2HA GLY 42 2HA GLY 42 12.648 -3.461 6.073 262 H LYS 43 H LYS 43 10.027 -3.221 4.656 263 HA LYS 43 HA LYS 43 11.120 -2.929 2.091 264 1HB LYS 43 1HB LYS 43 9.238 -4.447 2.777 265 2HB LYS 43 2HB LYS 43 8.195 -3.042 2.877 266 1HG LYS 43 1HG LYS 43 9.769 -3.343 0.340 267 2HG LYS 43 2HG LYS 43 8.497 -4.519 0.604 268 1HD LYS 43 1HD LYS 43 7.934 -1.561 0.991 269 2HD LYS 43 2HD LYS 43 7.930 -2.251 -0.621 270 1HE LYS 43 1HE LYS 43 6.299 -4.041 0.311 271 2HE LYS 43 2HE LYS 43 6.150 -3.024 1.729 272 1HZ LYS 43 1HZ LYS 43 4.449 -2.549 0.010 273 2HZ LYS 43 2HZ LYS 43 5.346 -1.229 0.334 274 H ILE 44 H ILE 44 11.475 -1.152 0.877 275 HA ILE 44 HA ILE 44 10.945 1.397 1.872 276 HB ILE 44 HB ILE 44 11.945 0.223 -0.667 277 1HG1 ILE 44 1HG1 ILE 44 13.745 2.002 -0.121 278 2HG1 ILE 44 2HG1 ILE 44 12.948 2.141 1.434 279 1HG2 ILE 44 1HG2 ILE 44 10.517 1.819 -1.656 280 2HG2 ILE 44 2HG2 ILE 44 10.888 3.043 -0.418 281 3HG2 ILE 44 3HG2 ILE 44 12.128 2.574 -1.607 282 1HD1 ILE 44 1HD1 ILE 44 14.854 0.471 1.387 283 2HD1 ILE 44 2HD1 ILE 44 13.302 -0.218 1.920 284 3HD1 ILE 44 3HD1 ILE 44 13.887 -0.517 0.266 285 H CYS 45 H CYS 45 9.055 2.465 2.056 286 HA CYS 45 HA CYS 45 6.855 1.466 0.417 287 1HB CYS 45 1HB CYS 45 5.412 2.587 2.124 288 2HB CYS 45 2HB CYS 45 6.351 1.224 2.702 289 H ARG 46 H ARG 46 9.047 4.125 0.970 290 HA ARG 46 HA ARG 46 7.579 5.548 -1.085 291 1HB ARG 46 1HB ARG 46 7.482 6.536 1.401 292 2HB ARG 46 2HB ARG 46 9.091 7.117 1.022 293 1HG ARG 46 1HG ARG 46 7.936 7.992 -1.214 294 2HG ARG 46 2HG ARG 46 6.459 7.846 -0.284 295 1HD ARG 46 1HD ARG 46 8.889 9.571 0.355 296 2HD ARG 46 2HD ARG 46 7.253 10.110 0.028 297 HE ARG 46 HE ARG 46 8.281 9.221 2.580 298 1HH1 ARG 46 2HH2 ARG 46 5.344 9.802 0.731 299 2HH1 ARG 46 1HH2 ARG 46 4.279 9.390 2.032 300 1HH2 ARG 46 1HH1 ARG 46 5.205 8.642 4.113 301 H ILE 47 H ILE 47 8.911 6.142 -2.811 302 HA ILE 47 HA ILE 47 11.742 5.697 -2.576 303 HB ILE 47 HB ILE 47 9.942 6.630 -4.807 304 1HG1 ILE 47 1HG1 ILE 47 11.261 4.293 -5.536 305 2HG1 ILE 47 2HG1 ILE 47 10.896 4.038 -3.841 306 1HG2 ILE 47 1HG2 ILE 47 11.862 6.521 -6.296 307 2HG2 ILE 47 2HG2 ILE 47 12.133 7.726 -5.014 308 3HG2 ILE 47 3HG2 ILE 47 12.931 6.138 -4.925 309 1HD1 ILE 47 1HD1 ILE 47 8.518 4.564 -4.227 310 2HD1 ILE 47 2HD1 ILE 47 8.861 4.944 -5.932 311 3HD1 ILE 47 3HD1 ILE 47 9.042 3.276 -5.336 312 HA PRO 48 HA PRO 48 12.637 9.857 -1.559 313 1HB PRO 48 1HB PRO 48 15.362 9.693 -1.700 314 2HB PRO 48 2HB PRO 48 14.449 9.259 -0.268 315 1HG PRO 48 1HG PRO 48 15.750 7.487 -2.244 316 2HG PRO 48 2HG PRO 48 15.214 7.111 -0.619 317 1HD PRO 48 1HD PRO 48 13.900 6.400 -3.067 318 2HD PRO 48 2HD PRO 48 13.306 6.127 -1.441 319 H ARG 49 H ARG 49 13.225 11.858 -2.534 320 HA ARG 49 HA ARG 49 13.225 11.363 -5.403 321 1HB ARG 49 1HB ARG 49 11.585 13.285 -5.577 322 2HB ARG 49 2HB ARG 49 10.943 11.901 -4.715 323 1HG ARG 49 1HG ARG 49 11.286 12.957 -2.562 324 2HG ARG 49 2HG ARG 49 12.278 14.223 -3.260 325 1HD ARG 49 1HD ARG 49 10.286 15.051 -4.555 326 2HD ARG 49 2HD ARG 49 9.301 13.802 -3.820 327 HE ARG 49 HE ARG 49 9.269 15.018 -1.806 328 1HH1 ARG 49 2HH2 ARG 49 11.804 16.326 -3.906 329 2HH1 ARG 49 1HH2 ARG 49 12.026 17.757 -2.956 330 1HH2 ARG 49 1HH1 ARG 49 10.724 18.058 -0.967 331 H GLY 50 H GLY 50 15.476 12.099 -3.590 332 1HA GLY 50 1HA GLY 50 16.887 13.856 -5.065 333 2HA GLY 50 2HA GLY 50 15.969 14.918 -4.017 334 H ASP 51 H ASP 51 16.468 15.066 -1.782 335 HA ASP 51 HA ASP 51 19.127 14.006 -1.315 336 1HB ASP 51 1HB ASP 51 19.182 15.847 0.462 337 2HB ASP 51 2HB ASP 51 19.087 16.399 -1.199 338 H MET 52 H MET 52 16.096 13.003 -0.735 339 HA MET 52 HA MET 52 16.149 12.939 2.136 340 1HB MET 52 1HB MET 52 14.179 11.992 -0.011 341 2HB MET 52 2HB MET 52 13.896 11.701 1.693 342 1HG MET 52 1HG MET 52 12.790 13.728 1.523 343 2HG MET 52 2HG MET 52 14.393 14.352 1.855 344 1HE MET 52 1HE MET 52 14.149 16.629 0.771 345 2HE MET 52 2HE MET 52 13.367 16.922 -0.801 346 3HE MET 52 3HE MET 52 12.420 16.263 0.555 347 HA PRO 53 HA PRO 53 17.138 8.595 2.304 348 1HB PRO 53 1HB PRO 53 16.070 7.972 4.740 349 2HB PRO 53 2HB PRO 53 17.683 8.626 4.541 350 1HG PRO 53 1HG PRO 53 15.240 9.982 5.506 351 2HG PRO 53 2HG PRO 53 16.913 10.469 5.694 352 1HD PRO 53 1HD PRO 53 15.003 11.569 3.858 353 2HD PRO 53 2HD PRO 53 16.705 11.973 3.969 354 H ASP 54 H ASP 54 16.195 6.500 2.059 355 HA ASP 54 HA ASP 54 13.606 6.635 1.007 356 1HB ASP 54 1HB ASP 54 13.768 4.115 1.050 357 2HB ASP 54 2HB ASP 54 15.123 4.899 0.260 358 H ASP 55 H ASP 55 11.632 6.479 2.118 359 HA ASP 55 HA ASP 55 11.673 5.977 4.916 360 1HB ASP 55 1HB ASP 55 10.085 7.566 3.714 361 2HB ASP 55 2HB ASP 55 9.295 6.170 3.009 362 H ARG 56 H ARG 56 11.050 4.010 5.941 363 HA ARG 56 HA ARG 56 10.637 1.828 4.060 364 1HB ARG 56 1HB ARG 56 12.020 1.859 6.788 365 2HB ARG 56 2HB ARG 56 11.699 0.391 5.889 366 1HG ARG 56 1HG ARG 56 13.124 1.105 4.048 367 2HG ARG 56 2HG ARG 56 13.270 2.722 4.707 368 1HD ARG 56 1HD ARG 56 14.415 1.733 6.746 369 2HD ARG 56 2HD ARG 56 14.360 0.162 5.973 370 HE ARG 56 HE ARG 56 15.547 1.849 4.077 371 1HH1 ARG 56 2HH2 ARG 56 16.302 0.643 7.319 372 2HH1 ARG 56 1HH2 ARG 56 17.999 0.959 7.179 373 1HH2 ARG 56 1HH1 ARG 56 18.855 1.886 5.141 374 H CYS 57 H CYS 57 9.203 0.046 4.773 375 HA CYS 57 HA CYS 57 6.861 0.823 5.927 376 1HB CYS 57 1HB CYS 57 8.169 -1.784 5.376 377 2HB CYS 57 2HB CYS 57 6.830 -1.806 6.506 378 H THR 58 H THR 58 6.047 0.872 8.068 379 HA THR 58 HA THR 58 7.974 0.644 10.207 380 HB THR 58 HB THR 58 5.524 1.072 11.375 381 HG1 THR 58 HG1 THR 58 4.215 2.055 9.772 382 1HG2 THR 58 1HG2 THR 58 7.422 2.695 11.482 383 2HG2 THR 58 2HG2 THR 58 7.121 3.151 9.788 384 3HG2 THR 58 3HG2 THR 58 5.910 3.522 11.038 385 H GLY 59 H GLY 59 5.417 -1.319 8.717 386 1HA GLY 59 1HA GLY 59 4.918 -3.510 9.106 387 2HA GLY 59 2HA GLY 59 6.070 -3.556 10.425 388 H GLN 60 H GLN 60 4.069 -0.782 10.695 389 HA GLN 60 HA GLN 60 2.118 -2.249 12.271 390 1HB GLN 60 1HB GLN 60 3.906 0.012 13.207 391 2HB GLN 60 2HB GLN 60 2.332 -0.226 13.941 392 1HG GLN 60 1HG GLN 60 2.953 -2.616 14.442 393 2HG GLN 60 2HG GLN 60 4.543 -2.329 13.762 394 1HE2 GLN 60 1HE2 GLN 60 2.274 -1.378 16.282 395 2HE2 GLN 60 2HE2 GLN 60 3.428 -0.791 17.432 396 H SER 61 H SER 61 2.263 -0.823 9.556 397 HA SER 61 HA SER 61 -0.126 0.660 9.839 398 1HB SER 61 1HB SER 61 0.725 2.837 9.077 399 2HB SER 61 2HB SER 61 1.490 2.384 10.587 400 HG SER 61 HG SER 61 2.599 2.588 7.981 401 H ALA 62 H ALA 62 -1.221 0.710 7.845 402 HA ALA 62 HA ALA 62 -0.047 -0.826 5.742 403 1HB ALA 62 1HB ALA 62 -2.681 0.669 6.032 404 2HB ALA 62 2HB ALA 62 -2.262 -0.368 4.649 405 3HB ALA 62 3HB ALA 62 -2.402 -1.071 6.278 406 H ASP 63 H ASP 63 -0.203 2.546 6.652 407 HA ASP 63 HA ASP 63 0.324 3.323 3.906 408 1HB ASP 63 1HB ASP 63 -1.471 4.562 5.039 409 2HB ASP 63 2HB ASP 63 -0.423 4.921 6.397 410 H CYS 64 H CYS 64 2.198 4.796 3.502 411 HA CYS 64 HA CYS 64 4.420 4.230 5.198 412 1HB CYS 64 1HB CYS 64 4.331 4.550 2.612 413 2HB CYS 64 2HB CYS 64 4.445 6.259 2.984 414 HA PRO 65 HA PRO 65 3.729 7.774 7.677 415 1HB PRO 65 1HB PRO 65 5.951 7.598 9.257 416 2HB PRO 65 2HB PRO 65 4.483 6.692 9.564 417 1HG PRO 65 1HG PRO 65 7.049 5.738 8.452 418 2HG PRO 65 2HG PRO 65 5.743 4.805 9.155 419 1HD PRO 65 1HD PRO 65 6.345 5.083 6.364 420 2HD PRO 65 2HD PRO 65 4.973 4.247 7.062 421 H ARG 66 H ARG 66 7.229 7.716 7.523 422 HA ARG 66 HA ARG 66 7.362 9.725 5.599 423 1HB ARG 66 1HB ARG 66 6.406 11.128 7.426 424 2HB ARG 66 2HB ARG 66 7.693 10.629 8.505 425 1HG ARG 66 1HG ARG 66 8.697 11.712 5.938 426 2HG ARG 66 2HG ARG 66 7.742 12.873 6.840 427 1HD ARG 66 1HD ARG 66 9.163 12.547 8.841 428 2HD ARG 66 2HD ARG 66 10.067 11.283 8.031 429 HE ARG 66 HE ARG 66 10.113 13.707 6.456 430 1HH1 ARG 66 2HH2 ARG 66 11.490 12.331 9.415 431 2HH1 ARG 66 1HH2 ARG 66 12.970 13.220 9.289 432 1HH2 ARG 66 1HH1 ARG 66 13.270 14.746 7.465 433 H TYR 67 H TYR 67 8.954 8.801 8.767 434 HA TYR 67 HA TYR 67 10.739 7.142 7.298 435 1HB TYR 67 1HB TYR 67 11.815 9.417 7.072 436 2HB TYR 67 2HB TYR 67 11.682 9.662 8.802 437 HD1 TYR 67 HD1 TYR 67 13.444 9.039 10.226 438 HD2 TYR 67 HD2 TYR 67 13.284 7.429 6.266 439 HE1 TYR 67 HE1 TYR 67 15.750 8.017 10.540 440 HE2 TYR 67 HE2 TYR 67 15.590 6.413 6.593 441 HH TYR 67 HH TYR 67 17.286 6.189 7.905 442 H HIS 68 H HIS 68 11.856 5.644 8.673 443 HA HIS 68 HA HIS 68 12.008 4.328 10.422 444 1HB HIS 68 1HB HIS 68 13.215 6.411 11.238 445 2HB HIS 68 2HB HIS 68 11.767 6.805 12.143 446 HD1 HIS 68 HD1 HIS 68 14.340 3.985 11.878 447 HD2 HIS 68 HD2 HIS 68 11.603 5.606 14.612 448 HE1 HIS 68 HE1 HIS 68 14.731 2.768 14.087 Start of MODEL 11 1 1H GLY 1 1H GLY 1 -23.407 5.238 6.350 2 2H GLY 1 2H GLY 1 -23.492 6.192 4.999 3 3H GLY 1 3H GLY 1 -24.869 5.828 5.844 4 1HA GLY 1 1HA GLY 1 -25.096 3.808 4.988 5 2HA GLY 1 2HA GLY 1 -24.244 4.587 3.670 6 H LYS 2 H LYS 2 -23.723 2.123 3.372 7 HA LYS 2 HA LYS 2 -21.910 0.863 5.058 8 1HB LYS 2 1HB LYS 2 -21.518 -0.634 3.212 9 2HB LYS 2 2HB LYS 2 -23.223 -0.239 3.280 10 1HG LYS 2 1HG LYS 2 -23.008 0.261 1.063 11 2HG LYS 2 2HG LYS 2 -22.290 1.761 1.616 12 1HD LYS 2 1HD LYS 2 -20.020 0.662 1.563 13 2HD LYS 2 2HD LYS 2 -20.762 -0.799 0.943 14 1HE LYS 2 1HE LYS 2 -21.103 1.883 -0.463 15 2HE LYS 2 2HE LYS 2 -19.729 0.845 -0.787 16 1HZ LYS 2 1HZ LYS 2 -21.343 -0.943 -1.352 17 2HZ LYS 2 2HZ LYS 2 -22.581 0.098 -1.155 18 H GLU 3 H GLU 3 -19.619 0.687 5.045 19 HA GLU 3 HA GLU 3 -18.389 3.014 3.791 20 1HB GLU 3 1HB GLU 3 -17.335 1.511 6.219 21 2HB GLU 3 2HB GLU 3 -16.817 3.078 5.630 22 1HG GLU 3 1HG GLU 3 -18.252 3.684 7.389 23 2HG GLU 3 2HG GLU 3 -19.320 3.800 6.005 24 H CYS 4 H CYS 4 -15.899 2.656 3.407 25 HA CYS 4 HA CYS 4 -15.633 -0.014 2.229 26 1HB CYS 4 1HB CYS 4 -14.514 2.617 1.238 27 2HB CYS 4 2HB CYS 4 -14.145 1.047 0.553 28 H ASP 5 H ASP 5 -14.023 -1.231 3.214 29 HA ASP 5 HA ASP 5 -11.993 -0.026 4.744 30 1HB ASP 5 1HB ASP 5 -12.380 -2.776 3.501 31 2HB ASP 5 2HB ASP 5 -10.902 -2.376 4.352 32 H CYS 6 H CYS 6 -12.595 -0.625 1.336 33 HA CYS 6 HA CYS 6 -9.767 -0.263 0.708 34 1HB CYS 6 1HB CYS 6 -12.052 -1.169 -1.057 35 2HB CYS 6 2HB CYS 6 -10.385 -0.986 -1.567 36 H SER 7 H SER 7 -9.556 1.128 -1.494 37 HA SER 7 HA SER 7 -11.105 3.519 -1.134 38 1HB SER 7 1HB SER 7 -9.011 2.901 -3.263 39 2HB SER 7 2HB SER 7 -9.621 4.486 -2.827 40 HG SER 7 HG SER 7 -8.670 4.234 -0.712 41 H SER 8 H SER 8 -11.209 0.555 -2.943 42 HA SER 8 HA SER 8 -13.126 1.746 -4.772 43 1HB SER 8 1HB SER 8 -10.839 -0.102 -5.592 44 2HB SER 8 2HB SER 8 -12.128 0.428 -6.655 45 HG SER 8 HG SER 8 -10.237 1.748 -6.917 46 HA PRO 9 HA PRO 9 -15.136 -2.148 -4.050 47 1HB PRO 9 1HB PRO 9 -17.020 -2.033 -6.028 48 2HB PRO 9 2HB PRO 9 -17.240 -1.302 -4.450 49 1HG PRO 9 1HG PRO 9 -16.636 0.005 -7.033 50 2HG PRO 9 2HG PRO 9 -17.270 0.719 -5.563 51 1HD PRO 9 1HD PRO 9 -14.579 0.903 -6.538 52 2HD PRO 9 2HD PRO 9 -15.185 1.518 -5.013 53 H GLU 10 H GLU 10 -13.729 -1.165 -7.032 54 HA GLU 10 HA GLU 10 -13.821 -3.693 -8.222 55 1HB GLU 10 1HB GLU 10 -12.207 -1.175 -8.633 56 2HB GLU 10 2HB GLU 10 -11.711 -2.636 -9.463 57 1HG GLU 10 1HG GLU 10 -13.207 -1.496 -10.963 58 2HG GLU 10 2HG GLU 10 -14.106 -2.860 -10.328 59 H ASN 11 H ASN 11 -11.926 -2.325 -5.622 60 HA ASN 11 HA ASN 11 -9.613 -3.769 -5.848 61 1HB ASN 11 1HB ASN 11 -10.326 -1.926 -4.125 62 2HB ASN 11 2HB ASN 11 -11.012 -3.238 -3.187 63 1HD2 ASN 11 1HD2 ASN 11 -8.584 -1.323 -3.059 64 2HD2 ASN 11 2HD2 ASN 11 -7.265 -2.334 -2.572 65 HA PRO 12 HA PRO 12 -11.412 -7.743 -5.222 66 1HB PRO 12 1HB PRO 12 -9.174 -9.256 -5.639 67 2HB PRO 12 2HB PRO 12 -10.182 -8.657 -6.941 68 1HG PRO 12 1HG PRO 12 -7.530 -7.696 -6.059 69 2HG PRO 12 2HG PRO 12 -8.350 -7.412 -7.582 70 1HD PRO 12 1HD PRO 12 -8.089 -5.566 -5.402 71 2HD PRO 12 2HD PRO 12 -9.006 -5.325 -6.876 72 H CYS 13 H CYS 13 -9.184 -6.227 -3.255 73 HA CYS 13 HA CYS 13 -9.028 -8.301 -1.324 74 1HB CYS 13 1HB CYS 13 -8.587 -5.321 -1.035 75 2HB CYS 13 2HB CYS 13 -8.183 -6.532 0.166 76 H CYS 14 H CYS 14 -11.431 -6.027 -2.409 77 HA CYS 14 HA CYS 14 -12.900 -6.370 0.103 78 1HB CYS 14 1HB CYS 14 -12.737 -4.086 -1.828 79 2HB CYS 14 2HB CYS 14 -14.214 -4.334 -0.917 80 H ASP 15 H ASP 15 -15.108 -7.139 -0.080 81 HA ASP 15 HA ASP 15 -16.024 -8.186 -2.492 82 1HB ASP 15 1HB ASP 15 -16.970 -8.815 -0.299 83 2HB ASP 15 2HB ASP 15 -17.512 -7.171 -0.026 84 H ALA 16 H ALA 16 -17.599 -7.246 -4.011 85 HA ALA 16 HA ALA 16 -16.899 -4.555 -4.533 86 1HB ALA 16 1HB ALA 16 -18.925 -6.416 -5.842 87 2HB ALA 16 2HB ALA 16 -18.330 -4.886 -6.528 88 3HB ALA 16 3HB ALA 16 -17.210 -6.249 -6.292 89 H ALA 17 H ALA 17 -19.653 -6.200 -2.990 90 HA ALA 17 HA ALA 17 -21.417 -3.980 -3.510 91 1HB ALA 17 1HB ALA 17 -23.097 -5.419 -2.485 92 2HB ALA 17 2HB ALA 17 -22.131 -6.374 -3.634 93 3HB ALA 17 3HB ALA 17 -21.835 -6.521 -1.885 94 H THR 18 H THR 18 -19.917 -5.620 -0.639 95 HA THR 18 HA THR 18 -20.994 -3.537 1.076 96 HB THR 18 HB THR 18 -19.947 -5.084 2.840 97 HG1 THR 18 HG1 THR 18 -19.069 -7.043 1.924 98 1HG2 THR 18 1HG2 THR 18 -21.534 -6.927 2.531 99 2HG2 THR 18 2HG2 THR 18 -22.341 -5.425 2.020 100 3HG2 THR 18 3HG2 THR 18 -21.696 -6.549 0.800 101 H CYS 19 H CYS 19 -18.062 -4.258 -0.675 102 HA CYS 19 HA CYS 19 -16.438 -2.841 -1.123 103 1HB CYS 19 1HB CYS 19 -18.316 -1.102 -0.590 104 2HB CYS 19 2HB CYS 19 -17.396 -0.816 0.873 105 H LYS 20 H LYS 20 -16.525 -4.863 1.136 106 HA LYS 20 HA LYS 20 -14.564 -3.642 2.942 107 1HB LYS 20 1HB LYS 20 -17.217 -4.070 3.619 108 2HB LYS 20 2HB LYS 20 -16.422 -5.502 4.241 109 1HG LYS 20 1HG LYS 20 -14.886 -4.196 5.576 110 2HG LYS 20 2HG LYS 20 -15.312 -2.712 4.748 111 1HD LYS 20 1HD LYS 20 -17.480 -4.254 6.192 112 2HD LYS 20 2HD LYS 20 -16.362 -3.285 7.131 113 1HE LYS 20 1HE LYS 20 -16.927 -1.289 5.689 114 2HE LYS 20 2HE LYS 20 -18.097 -2.270 4.828 115 1HZ LYS 20 1HZ LYS 20 -18.196 -1.801 7.760 116 2HZ LYS 20 2HZ LYS 20 -19.084 -0.969 6.678 117 H LEU 21 H LEU 21 -13.342 -5.396 4.227 118 HA LEU 21 HA LEU 21 -11.970 -6.578 2.132 119 1HB LEU 21 1HB LEU 21 -11.785 -6.961 5.121 120 2HB LEU 21 2HB LEU 21 -10.647 -7.654 3.982 121 HG LEU 21 HG LEU 21 -11.183 -4.682 4.168 122 1HD1 LEU 21 1HD1 LEU 21 -10.382 -5.463 6.337 123 2HD1 LEU 21 2HD1 LEU 21 -9.007 -6.275 5.551 124 3HD1 LEU 21 3HD1 LEU 21 -9.138 -4.500 5.504 125 1HD2 LEU 21 1HD2 LEU 21 -8.995 -6.313 2.858 126 2HD2 LEU 21 2HD2 LEU 21 -10.219 -5.295 2.063 127 3HD2 LEU 21 3HD2 LEU 21 -8.948 -4.545 3.059 128 H ARG 22 H ARG 22 -12.196 -8.461 1.046 129 HA ARG 22 HA ARG 22 -14.314 -10.162 1.725 130 1HB ARG 22 1HB ARG 22 -12.535 -9.750 -0.499 131 2HB ARG 22 2HB ARG 22 -12.420 -11.445 -0.069 132 1HG ARG 22 1HG ARG 22 -14.663 -11.878 -0.565 133 2HG ARG 22 2HG ARG 22 -15.179 -10.247 -0.184 134 1HD ARG 22 1HD ARG 22 -15.290 -10.685 -2.635 135 2HD ARG 22 2HD ARG 22 -14.166 -9.391 -2.271 136 HE ARG 22 HE ARG 22 -12.676 -11.808 -2.254 137 1HH1 ARG 22 2HH2 ARG 22 -14.347 -9.690 -4.549 138 2HH1 ARG 22 1HH2 ARG 22 -13.482 -10.288 -5.925 139 1HH2 ARG 22 1HH1 ARG 22 -11.804 -11.971 -5.614 140 HA PRO 23 HA PRO 23 -10.863 -13.222 2.721 141 1HB PRO 23 1HB PRO 23 -8.233 -12.479 2.714 142 2HB PRO 23 2HB PRO 23 -9.040 -13.161 1.315 143 1HG PRO 23 1HG PRO 23 -8.266 -10.354 1.825 144 2HG PRO 23 2HG PRO 23 -8.673 -11.121 0.302 145 1HD PRO 23 1HD PRO 23 -10.347 -9.377 1.847 146 2HD PRO 23 2HD PRO 23 -10.793 -10.236 0.385 147 H GLY 24 H GLY 24 -9.054 -13.769 4.540 148 1HA GLY 24 1HA GLY 24 -9.501 -12.080 6.822 149 2HA GLY 24 2HA GLY 24 -8.348 -13.389 6.663 150 H ALA 25 H ALA 25 -8.963 -10.041 5.375 151 HA ALA 25 HA ALA 25 -6.082 -9.815 4.922 152 1HB ALA 25 1HB ALA 25 -8.553 -8.804 3.635 153 2HB ALA 25 2HB ALA 25 -7.241 -7.608 3.774 154 3HB ALA 25 3HB ALA 25 -6.954 -9.150 2.932 155 H GLN 26 H GLN 26 -5.161 -7.534 5.339 156 HA GLN 26 HA GLN 26 -6.269 -6.565 7.841 157 1HB GLN 26 1HB GLN 26 -3.569 -6.075 6.510 158 2HB GLN 26 2HB GLN 26 -4.066 -5.333 8.017 159 1HG GLN 26 1HG GLN 26 -4.305 -7.546 9.084 160 2HG GLN 26 2HG GLN 26 -3.966 -8.353 7.566 161 1HE2 GLN 26 1HE2 GLN 26 -2.699 -6.849 10.351 162 2HE2 GLN 26 2HE2 GLN 26 -1.008 -6.984 10.003 163 H CYS 27 H CYS 27 -5.237 -5.517 4.541 164 HA CYS 27 HA CYS 27 -6.854 -3.125 4.903 165 1HB CYS 27 1HB CYS 27 -5.053 -1.746 3.872 166 2HB CYS 27 2HB CYS 27 -4.730 -2.292 5.505 167 H GLY 28 H GLY 28 -7.139 -2.018 2.655 168 1HA GLY 28 1HA GLY 28 -7.085 -4.067 0.527 169 2HA GLY 28 2HA GLY 28 -8.212 -2.730 0.631 170 H GLU 29 H GLU 29 -6.346 -0.635 1.393 171 HA GLU 29 HA GLU 29 -4.785 -0.513 -1.063 172 1HB GLU 29 1HB GLU 29 -7.100 1.126 -0.276 173 2HB GLU 29 2HB GLU 29 -5.694 2.108 -0.639 174 1HG GLU 29 1HG GLU 29 -6.460 -0.144 -2.517 175 2HG GLU 29 2HG GLU 29 -7.342 1.367 -2.586 176 H GLY 30 H GLY 30 -3.248 1.526 -0.978 177 1HA GLY 30 1HA GLY 30 -2.099 2.955 0.689 178 2HA GLY 30 2HA GLY 30 -2.092 1.560 1.748 179 H LEU 31 H LEU 31 0.247 3.042 0.746 180 HA LEU 31 HA LEU 31 1.321 1.661 -1.488 181 1HB LEU 31 1HB LEU 31 2.486 3.581 0.526 182 2HB LEU 31 2HB LEU 31 3.410 2.908 -0.803 183 HG LEU 31 HG LEU 31 0.833 4.396 -1.297 184 1HD1 LEU 31 1HD1 LEU 31 3.596 5.604 -0.999 185 2HD1 LEU 31 2HD1 LEU 31 2.173 6.441 -1.665 186 3HD1 LEU 31 3HD1 LEU 31 2.176 5.904 0.033 187 1HD2 LEU 31 1HD2 LEU 31 1.657 3.106 -3.164 188 2HD2 LEU 31 2HD2 LEU 31 1.894 4.840 -3.492 189 3HD2 LEU 31 3HD2 LEU 31 3.274 3.830 -3.000 190 H CYS 32 H CYS 32 1.262 1.161 2.005 191 HA CYS 32 HA CYS 32 3.421 -0.780 1.765 192 1HB CYS 32 1HB CYS 32 2.172 0.671 4.080 193 2HB CYS 32 2HB CYS 32 3.054 -0.820 4.346 194 H CYS 33 H CYS 33 0.282 -0.747 1.024 195 HA CYS 33 HA CYS 33 -0.490 -3.078 2.575 196 1HB CYS 33 1HB CYS 33 -2.042 -1.129 2.252 197 2HB CYS 33 2HB CYS 33 -2.116 -1.533 0.548 198 H GLU 34 H GLU 34 0.598 -4.866 1.720 199 HA GLU 34 HA GLU 34 0.261 -5.231 -1.156 200 1HB GLU 34 1HB GLU 34 2.611 -5.766 0.654 201 2HB GLU 34 2HB GLU 34 2.365 -6.829 -0.717 202 1HG GLU 34 1HG GLU 34 3.819 -5.036 -1.453 203 2HG GLU 34 2HG GLU 34 2.262 -4.791 -2.220 204 H GLN 35 H GLN 35 -0.664 -7.165 -1.849 205 HA GLN 35 HA GLN 35 -1.918 -8.931 -1.706 206 1HB GLN 35 1HB GLN 35 0.401 -9.783 -0.755 207 2HB GLN 35 2HB GLN 35 -0.465 -9.904 0.764 208 1HG GLN 35 1HG GLN 35 -2.187 -11.352 -0.327 209 2HG GLN 35 2HG GLN 35 -1.336 -11.221 -1.853 210 1HE2 GLN 35 1HE2 GLN 35 -1.496 -12.706 1.235 211 2HE2 GLN 35 2HE2 GLN 35 -0.167 -13.805 1.082 212 H CYS 36 H CYS 36 -2.780 -6.523 -0.298 213 HA CYS 36 HA CYS 36 -4.537 -5.915 0.869 214 1HB CYS 36 1HB CYS 36 -5.254 -8.794 1.399 215 2HB CYS 36 2HB CYS 36 -6.313 -7.399 1.351 216 H LYS 37 H LYS 37 -1.814 -6.627 2.030 217 HA LYS 37 HA LYS 37 -2.617 -6.799 4.820 218 1HB LYS 37 1HB LYS 37 -0.890 -8.824 3.397 219 2HB LYS 37 2HB LYS 37 -0.715 -8.526 5.115 220 1HG LYS 37 1HG LYS 37 -3.231 -8.929 5.353 221 2HG LYS 37 2HG LYS 37 -3.251 -9.423 3.672 222 1HD LYS 37 1HD LYS 37 -1.419 -10.705 5.747 223 2HD LYS 37 2HD LYS 37 -3.022 -11.316 5.391 224 1HE LYS 37 1HE LYS 37 -0.775 -10.997 3.343 225 2HE LYS 37 2HE LYS 37 -1.244 -12.509 4.092 226 1HZ LYS 37 1HZ LYS 37 -3.572 -11.925 3.149 227 2HZ LYS 37 2HZ LYS 37 -2.782 -10.900 2.161 228 H PHE 38 H PHE 38 -0.648 -6.344 6.271 229 HA PHE 38 HA PHE 38 0.589 -4.000 5.203 230 1HB PHE 38 1HB PHE 38 0.536 -5.587 7.815 231 2HB PHE 38 2HB PHE 38 1.689 -4.279 7.637 232 HD1 PHE 38 HD1 PHE 38 -1.931 -4.723 6.795 233 HD2 PHE 38 HD2 PHE 38 1.025 -2.374 8.731 234 HE1 PHE 38 HE1 PHE 38 -3.694 -3.077 7.487 235 HE2 PHE 38 HE2 PHE 38 -0.738 -0.726 9.423 236 HZ PHE 38 HZ PHE 38 -3.076 -1.098 8.792 237 H SER 39 H SER 39 2.490 -3.938 4.108 238 HA SER 39 HA SER 39 3.994 -6.232 3.724 239 1HB SER 39 1HB SER 39 4.298 -4.723 2.000 240 2HB SER 39 2HB SER 39 4.243 -3.328 3.058 241 HG SER 39 HG SER 39 6.446 -4.966 2.330 242 H ARG 40 H ARG 40 6.461 -6.358 4.220 243 HA ARG 40 HA ARG 40 6.609 -6.486 6.983 244 1HB ARG 40 1HB ARG 40 8.893 -7.316 6.618 245 2HB ARG 40 2HB ARG 40 7.845 -7.987 5.385 246 1HG ARG 40 1HG ARG 40 8.568 -6.092 3.839 247 2HG ARG 40 2HG ARG 40 9.723 -5.600 5.062 248 1HD ARG 40 1HD ARG 40 10.951 -7.001 3.542 249 2HD ARG 40 2HD ARG 40 10.685 -7.981 4.970 250 HE ARG 40 HE ARG 40 8.502 -8.368 3.140 251 1HH1 ARG 40 2HH2 ARG 40 11.944 -9.145 3.462 252 2HH1 ARG 40 1HH2 ARG 40 11.823 -10.620 2.562 253 1HH2 ARG 40 1HH1 ARG 40 9.699 -11.277 1.667 254 H ALA 41 H ALA 41 8.281 -5.420 8.408 255 HA ALA 41 HA ALA 41 8.451 -2.633 7.973 256 1HB ALA 41 1HB ALA 41 8.354 -3.778 10.197 257 2HB ALA 41 2HB ALA 41 9.995 -4.405 9.909 258 3HB ALA 41 3HB ALA 41 9.724 -2.652 10.051 259 H GLY 42 H GLY 42 10.002 -1.413 6.965 260 1HA GLY 42 1HA GLY 42 12.228 -0.875 6.545 261 2HA GLY 42 2HA GLY 42 12.678 -2.564 6.666 262 H LYS 43 H LYS 43 9.811 -2.488 4.891 263 HA LYS 43 HA LYS 43 11.178 -2.732 2.381 264 1HB LYS 43 1HB LYS 43 8.915 -3.833 3.405 265 2HB LYS 43 2HB LYS 43 8.220 -2.529 2.461 266 1HG LYS 43 1HG LYS 43 10.320 -4.406 1.301 267 2HG LYS 43 2HG LYS 43 8.612 -4.789 1.251 268 1HD LYS 43 1HD LYS 43 9.756 -2.176 0.165 269 2HD LYS 43 2HD LYS 43 9.548 -3.607 -0.824 270 1HE LYS 43 1HE LYS 43 7.377 -3.054 -1.161 271 2HE LYS 43 2HE LYS 43 7.070 -3.229 0.555 272 1HZ LYS 43 1HZ LYS 43 7.722 -0.914 0.872 273 2HZ LYS 43 2HZ LYS 43 8.094 -0.740 -0.704 274 H ILE 44 H ILE 44 11.854 -1.026 1.210 275 HA ILE 44 HA ILE 44 11.151 1.592 1.897 276 HB ILE 44 HB ILE 44 12.738 0.238 -0.203 277 1HG1 ILE 44 1HG1 ILE 44 14.360 2.064 0.565 278 2HG1 ILE 44 2HG1 ILE 44 13.188 2.450 1.808 279 1HG2 ILE 44 1HG2 ILE 44 13.119 2.471 -1.332 280 2HG2 ILE 44 2HG2 ILE 44 11.562 1.676 -1.669 281 3HG2 ILE 44 3HG2 ILE 44 11.637 3.036 -0.522 282 1HD1 ILE 44 1HD1 ILE 44 14.978 0.813 2.540 283 2HD1 ILE 44 2HD1 ILE 44 13.318 0.207 2.746 284 3HD1 ILE 44 3HD1 ILE 44 14.307 -0.355 1.377 285 H CYS 45 H CYS 45 9.382 2.793 1.432 286 HA CYS 45 HA CYS 45 7.518 1.556 -0.447 287 1HB CYS 45 1HB CYS 45 5.809 2.954 0.765 288 2HB CYS 45 2HB CYS 45 6.527 1.635 1.668 289 H ARG 46 H ARG 46 9.630 4.264 0.162 290 HA ARG 46 HA ARG 46 8.705 5.387 -2.327 291 1HB ARG 46 1HB ARG 46 7.743 6.642 -0.222 292 2HB ARG 46 2HB ARG 46 9.377 7.238 -0.005 293 1HG ARG 46 1HG ARG 46 9.366 8.283 -2.220 294 2HG ARG 46 2HG ARG 46 7.839 7.526 -2.626 295 1HD ARG 46 1HD ARG 46 7.434 9.861 -1.980 296 2HD ARG 46 2HD ARG 46 6.717 8.803 -0.782 297 HE ARG 46 HE ARG 46 9.369 10.162 -0.412 298 1HH1 ARG 46 2HH2 ARG 46 6.851 8.259 1.100 299 2HH1 ARG 46 1HH2 ARG 46 6.875 9.133 2.595 300 1HH2 ARG 46 1HH1 ARG 46 8.480 10.894 2.886 301 H ILE 47 H ILE 47 10.413 6.446 -3.527 302 HA ILE 47 HA ILE 47 13.061 5.753 -2.568 303 HB ILE 47 HB ILE 47 12.041 6.775 -5.219 304 1HG1 ILE 47 1HG1 ILE 47 13.162 4.259 -5.557 305 2HG1 ILE 47 2HG1 ILE 47 12.320 4.114 -4.026 306 1HG2 ILE 47 1HG2 ILE 47 14.239 6.448 -6.112 307 2HG2 ILE 47 2HG2 ILE 47 14.367 7.523 -4.698 308 3HG2 ILE 47 3HG2 ILE 47 14.834 5.811 -4.559 309 1HD1 ILE 47 1HD1 ILE 47 10.853 3.555 -5.972 310 2HD1 ILE 47 2HD1 ILE 47 10.231 4.941 -5.043 311 3HD1 ILE 47 3HD1 ILE 47 11.071 5.210 -6.589 312 HA PRO 48 HA PRO 48 13.860 9.864 -1.358 313 1HB PRO 48 1HB PRO 48 16.531 9.609 -0.839 314 2HB PRO 48 2HB PRO 48 15.285 9.185 0.319 315 1HG PRO 48 1HG PRO 48 16.975 7.399 -1.324 316 2HG PRO 48 2HG PRO 48 16.049 7.018 0.115 317 1HD PRO 48 1HD PRO 48 15.348 6.389 -2.595 318 2HD PRO 48 2HD PRO 48 14.369 6.112 -1.167 319 H ARG 49 H ARG 49 14.182 11.765 -2.409 320 HA ARG 49 HA ARG 49 15.836 11.574 -4.747 321 1HB ARG 49 1HB ARG 49 13.788 12.964 -4.838 322 2HB ARG 49 2HB ARG 49 14.339 13.923 -3.478 323 1HG ARG 49 1HG ARG 49 16.124 14.910 -4.745 324 2HG ARG 49 2HG ARG 49 16.016 13.697 -6.006 325 1HD ARG 49 1HD ARG 49 13.750 14.560 -6.644 326 2HD ARG 49 2HD ARG 49 13.858 15.773 -5.383 327 HE ARG 49 HE ARG 49 15.362 17.009 -6.705 328 1HH1 ARG 49 2HH2 ARG 49 15.041 13.747 -8.051 329 2HH1 ARG 49 1HH2 ARG 49 15.829 14.149 -9.540 330 1HH2 ARG 49 1HH1 ARG 49 16.656 16.374 -9.866 331 H GLY 50 H GLY 50 17.950 11.156 -3.829 332 1HA GLY 50 1HA GLY 50 20.018 11.990 -3.469 333 2HA GLY 50 2HA GLY 50 19.342 13.605 -3.385 334 H ASP 51 H ASP 51 18.269 14.282 -1.213 335 HA ASP 51 HA ASP 51 20.600 13.613 0.369 336 1HB ASP 51 1HB ASP 51 20.263 15.948 -0.558 337 2HB ASP 51 2HB ASP 51 18.823 16.097 0.429 338 H MET 52 H MET 52 17.395 12.806 0.289 339 HA MET 52 HA MET 52 17.085 13.042 3.181 340 1HB MET 52 1HB MET 52 14.726 13.150 2.821 341 2HB MET 52 2HB MET 52 15.360 14.061 1.464 342 1HG MET 52 1HG MET 52 15.290 11.895 0.093 343 2HG MET 52 2HG MET 52 14.452 11.145 1.436 344 1HE MET 52 1HE MET 52 14.653 13.867 -1.076 345 2HE MET 52 2HE MET 52 12.984 14.406 -1.381 346 3HE MET 52 3HE MET 52 13.874 15.017 0.035 347 HA PRO 53 HA PRO 53 17.157 8.744 3.509 348 1HB PRO 53 1HB PRO 53 15.492 8.231 5.615 349 2HB PRO 53 2HB PRO 53 17.127 8.831 5.810 350 1HG PRO 53 1HG PRO 53 14.571 10.287 6.099 351 2HG PRO 53 2HG PRO 53 16.160 10.731 6.689 352 1HD PRO 53 1HD PRO 53 14.810 11.826 4.407 353 2HD PRO 53 2HD PRO 53 16.443 12.185 4.931 354 H ASP 54 H ASP 54 16.289 6.710 2.966 355 HA ASP 54 HA ASP 54 14.078 6.862 1.295 356 1HB ASP 54 1HB ASP 54 14.134 4.351 1.422 357 2HB ASP 54 2HB ASP 54 15.699 5.059 1.074 358 H ASP 55 H ASP 55 11.846 6.400 1.703 359 HA ASP 55 HA ASP 55 11.114 6.411 4.473 360 1HB ASP 55 1HB ASP 55 9.997 7.713 2.485 361 2HB ASP 55 2HB ASP 55 9.223 6.189 2.103 362 H ARG 56 H ARG 56 10.023 4.631 5.528 363 HA ARG 56 HA ARG 56 10.298 2.171 3.994 364 1HB ARG 56 1HB ARG 56 10.941 2.707 6.936 365 2HB ARG 56 2HB ARG 56 10.938 1.105 6.226 366 1HG ARG 56 1HG ARG 56 12.777 1.628 4.763 367 2HG ARG 56 2HG ARG 56 12.610 3.351 5.034 368 1HD ARG 56 1HD ARG 56 13.368 3.121 7.361 369 2HD ARG 56 2HD ARG 56 13.358 1.373 7.240 370 HE ARG 56 HE ARG 56 15.040 2.298 5.164 371 1HH1 ARG 56 2HH2 ARG 56 14.990 2.380 8.705 372 2HH1 ARG 56 1HH2 ARG 56 16.715 2.435 8.852 373 1HH2 ARG 56 1HH1 ARG 56 18.062 2.427 6.870 374 H CYS 57 H CYS 57 8.697 0.483 4.419 375 HA CYS 57 HA CYS 57 6.319 1.185 5.755 376 1HB CYS 57 1HB CYS 57 7.458 -1.497 4.946 377 2HB CYS 57 2HB CYS 57 5.866 -1.282 5.647 378 H THR 58 H THR 58 5.598 0.464 7.881 379 HA THR 58 HA THR 58 7.881 0.218 9.703 380 HB THR 58 HB THR 58 6.226 1.145 11.353 381 HG1 THR 58 HG1 THR 58 4.112 1.659 10.402 382 1HG2 THR 58 1HG2 THR 58 5.752 3.345 10.218 383 2HG2 THR 58 2HG2 THR 58 7.446 2.840 10.011 384 3HG2 THR 58 3HG2 THR 58 6.287 2.636 8.675 385 H GLY 59 H GLY 59 5.192 -1.583 8.378 386 1HA GLY 59 1HA GLY 59 4.424 -3.663 8.969 387 2HA GLY 59 2HA GLY 59 5.435 -3.654 10.401 388 H GLN 60 H GLN 60 4.000 -0.626 10.349 389 HA GLN 60 HA GLN 60 1.745 -1.601 11.913 390 1HB GLN 60 1HB GLN 60 3.893 0.376 12.722 391 2HB GLN 60 2HB GLN 60 2.292 0.478 13.432 392 1HG GLN 60 1HG GLN 60 3.908 -2.110 13.398 393 2HG GLN 60 2HG GLN 60 4.014 -0.950 14.708 394 1HE2 GLN 60 1HE2 GLN 60 2.016 -0.332 15.797 395 2HE2 GLN 60 2HE2 GLN 60 0.758 -1.502 16.013 396 H SER 61 H SER 61 2.279 -0.361 9.110 397 HA SER 61 HA SER 61 0.067 1.440 9.280 398 1HB SER 61 1HB SER 61 1.973 2.964 9.698 399 2HB SER 61 2HB SER 61 2.777 2.391 8.249 400 HG SER 61 HG SER 61 1.760 4.086 7.377 401 H ALA 62 H ALA 62 -1.066 1.562 7.271 402 HA ALA 62 HA ALA 62 -0.126 -0.327 5.270 403 1HB ALA 62 1HB ALA 62 -2.430 -0.528 6.072 404 2HB ALA 62 2HB ALA 62 -2.754 1.168 5.639 405 3HB ALA 62 3HB ALA 62 -2.429 -0.029 4.363 406 H ASP 63 H ASP 63 -0.172 3.075 5.977 407 HA ASP 63 HA ASP 63 0.179 3.660 3.149 408 1HB ASP 63 1HB ASP 63 -0.120 6.080 3.949 409 2HB ASP 63 2HB ASP 63 -1.535 5.053 4.059 410 H CYS 64 H CYS 64 2.102 4.867 2.502 411 HA CYS 64 HA CYS 64 4.378 4.186 3.959 412 1HB CYS 64 1HB CYS 64 4.279 4.507 1.505 413 2HB CYS 64 2HB CYS 64 4.098 6.233 1.748 414 HA PRO 65 HA PRO 65 3.557 7.438 6.769 415 1HB PRO 65 1HB PRO 65 5.222 6.655 8.791 416 2HB PRO 65 2HB PRO 65 3.614 5.996 8.565 417 1HG PRO 65 1HG PRO 65 6.227 4.751 7.967 418 2HG PRO 65 2HG PRO 65 4.662 3.984 8.152 419 1HD PRO 65 1HD PRO 65 6.032 4.519 5.688 420 2HD PRO 65 2HD PRO 65 4.419 3.857 5.869 421 H ARG 66 H ARG 66 6.952 6.728 7.356 422 HA ARG 66 HA ARG 66 7.730 9.151 6.128 423 1HB ARG 66 1HB ARG 66 6.669 9.593 8.591 424 2HB ARG 66 2HB ARG 66 8.294 9.169 9.089 425 1HG ARG 66 1HG ARG 66 7.732 11.261 6.941 426 2HG ARG 66 2HG ARG 66 7.858 11.667 8.642 427 1HD ARG 66 1HD ARG 66 10.085 11.954 8.125 428 2HD ARG 66 2HD ARG 66 10.156 10.223 8.384 429 HE ARG 66 HE ARG 66 10.416 9.892 6.071 430 1HH1 ARG 66 2HH2 ARG 66 9.177 13.164 6.605 431 2HH1 ARG 66 1HH2 ARG 66 9.578 13.713 5.011 432 1HH2 ARG 66 1HH1 ARG 66 10.586 12.183 3.465 433 H TYR 67 H TYR 67 8.600 6.931 8.888 434 HA TYR 67 HA TYR 67 10.724 5.759 7.431 435 1HB TYR 67 1HB TYR 67 11.577 8.114 8.110 436 2HB TYR 67 2HB TYR 67 11.345 7.650 9.784 437 HD1 TYR 67 HD1 TYR 67 12.907 6.190 10.912 438 HD2 TYR 67 HD2 TYR 67 13.359 7.045 6.744 439 HE1 TYR 67 HE1 TYR 67 15.252 5.208 10.957 440 HE2 TYR 67 HE2 TYR 67 15.702 6.060 6.803 441 HH TYR 67 HH TYR 67 17.130 4.890 7.979 442 H HIS 68 H HIS 68 11.931 4.133 8.813 443 HA HIS 68 HA HIS 68 11.161 4.101 11.582 444 1HB HIS 68 1HB HIS 68 9.894 2.331 9.749 445 2HB HIS 68 2HB HIS 68 11.020 1.371 10.690 446 HD1 HIS 68 HD1 HIS 68 8.739 4.275 11.760 447 HD2 HIS 68 HD2 HIS 68 9.536 0.262 12.688 448 HE1 HIS 68 HE1 HIS 68 7.254 3.692 13.753 Start of MODEL 12 1 1H GLY 1 1H GLY 1 -25.215 -0.307 6.917 2 2H GLY 1 2H GLY 1 -23.603 -0.588 6.662 3 3H GLY 1 3H GLY 1 -24.148 0.959 6.889 4 1HA GLY 1 1HA GLY 1 -24.351 -0.753 4.562 5 2HA GLY 1 2HA GLY 1 -25.617 0.423 4.855 6 H LYS 2 H LYS 2 -23.870 0.523 2.583 7 HA LYS 2 HA LYS 2 -22.370 1.749 1.510 8 1HB LYS 2 1HB LYS 2 -23.449 3.903 3.352 9 2HB LYS 2 2HB LYS 2 -22.492 4.202 1.916 10 1HG LYS 2 1HG LYS 2 -24.492 4.267 0.817 11 2HG LYS 2 2HG LYS 2 -24.438 2.518 0.906 12 1HD LYS 2 1HD LYS 2 -25.682 2.600 3.085 13 2HD LYS 2 2HD LYS 2 -25.754 4.347 2.971 14 1HE LYS 2 1HE LYS 2 -27.038 4.170 0.840 15 2HE LYS 2 2HE LYS 2 -26.938 2.422 0.912 16 1HZ LYS 2 1HZ LYS 2 -28.300 4.145 2.913 17 2HZ LYS 2 2HZ LYS 2 -29.037 3.171 1.837 18 H GLU 3 H GLU 3 -20.972 0.131 3.017 19 HA GLU 3 HA GLU 3 -19.112 1.853 4.453 20 1HB GLU 3 1HB GLU 3 -18.841 -0.344 5.941 21 2HB GLU 3 2HB GLU 3 -20.082 0.841 6.296 22 1HG GLU 3 1HG GLU 3 -21.742 -0.483 4.989 23 2HG GLU 3 2HG GLU 3 -20.504 -1.658 4.590 24 H CYS 4 H CYS 4 -16.903 1.377 4.163 25 HA CYS 4 HA CYS 4 -16.338 -0.898 2.424 26 1HB CYS 4 1HB CYS 4 -15.438 1.943 1.903 27 2HB CYS 4 2HB CYS 4 -14.859 0.529 1.047 28 H ASP 5 H ASP 5 -14.418 -1.953 3.045 29 HA ASP 5 HA ASP 5 -12.845 -0.814 5.117 30 1HB ASP 5 1HB ASP 5 -12.670 -3.271 3.352 31 2HB ASP 5 2HB ASP 5 -11.276 -2.802 4.305 32 H CYS 6 H CYS 6 -12.992 -0.811 1.593 33 HA CYS 6 HA CYS 6 -10.259 0.220 1.448 34 1HB CYS 6 1HB CYS 6 -12.003 -0.860 -0.776 35 2HB CYS 6 2HB CYS 6 -10.348 -0.308 -0.935 36 H SER 7 H SER 7 -10.135 1.909 -0.546 37 HA SER 7 HA SER 7 -12.167 3.872 0.039 38 1HB SER 7 1HB SER 7 -9.568 4.056 -1.548 39 2HB SER 7 2HB SER 7 -10.644 5.408 -1.260 40 HG SER 7 HG SER 7 -8.944 5.395 0.302 41 H SER 8 H SER 8 -11.624 1.356 -2.177 42 HA SER 8 HA SER 8 -13.257 2.648 -4.177 43 1HB SER 8 1HB SER 8 -10.551 1.393 -4.822 44 2HB SER 8 2HB SER 8 -11.695 1.995 -6.004 45 HG SER 8 HG SER 8 -11.476 4.135 -4.990 46 HA PRO 9 HA PRO 9 -14.542 -1.578 -4.646 47 1HB PRO 9 1HB PRO 9 -16.040 -1.318 -6.917 48 2HB PRO 9 2HB PRO 9 -16.672 -1.009 -5.311 49 1HG PRO 9 1HG PRO 9 -15.907 0.931 -7.407 50 2HG PRO 9 2HG PRO 9 -16.915 1.181 -5.996 51 1HD PRO 9 1HD PRO 9 -14.189 2.010 -6.325 52 2HD PRO 9 2HD PRO 9 -15.160 2.155 -4.874 53 H GLU 10 H GLU 10 -12.783 0.264 -6.928 54 HA GLU 10 HA GLU 10 -12.196 -1.942 -8.586 55 1HB GLU 10 1HB GLU 10 -11.094 0.854 -8.251 56 2HB GLU 10 2HB GLU 10 -10.225 -0.297 -9.245 57 1HG GLU 10 1HG GLU 10 -11.725 0.904 -10.713 58 2HG GLU 10 2HG GLU 10 -12.374 -0.715 -10.538 59 H ASN 11 H ASN 11 -11.151 -0.907 -5.446 60 HA ASN 11 HA ASN 11 -8.554 -1.799 -5.432 61 1HB ASN 11 1HB ASN 11 -9.910 -0.567 -3.583 62 2HB ASN 11 2HB ASN 11 -10.524 -2.141 -3.120 63 1HD2 ASN 11 1HD2 ASN 11 -8.153 0.116 -2.631 64 2HD2 ASN 11 2HD2 ASN 11 -6.945 -0.842 -1.842 65 HA PRO 12 HA PRO 12 -9.422 -5.998 -6.151 66 1HB PRO 12 1HB PRO 12 -6.885 -7.010 -6.064 67 2HB PRO 12 2HB PRO 12 -7.544 -6.195 -7.468 68 1HG PRO 12 1HG PRO 12 -5.589 -5.191 -5.491 69 2HG PRO 12 2HG PRO 12 -5.934 -4.584 -7.099 70 1HD PRO 12 1HD PRO 12 -6.793 -3.441 -4.612 71 2HD PRO 12 2HD PRO 12 -7.234 -2.903 -6.220 72 H CYS 13 H CYS 13 -8.289 -4.848 -3.226 73 HA CYS 13 HA CYS 13 -8.233 -7.411 -1.960 74 1HB CYS 13 1HB CYS 13 -8.342 -4.657 -0.712 75 2HB CYS 13 2HB CYS 13 -7.956 -6.158 0.106 76 H CYS 14 H CYS 14 -10.560 -4.872 -2.780 77 HA CYS 14 HA CYS 14 -12.497 -6.076 -0.944 78 1HB CYS 14 1HB CYS 14 -12.199 -3.274 -2.006 79 2HB CYS 14 2HB CYS 14 -13.727 -3.849 -1.369 80 H ASP 15 H ASP 15 -14.026 -7.349 -1.962 81 HA ASP 15 HA ASP 15 -14.488 -7.403 -4.663 82 1HB ASP 15 1HB ASP 15 -15.308 -9.029 -2.872 83 2HB ASP 15 2HB ASP 15 -16.547 -7.861 -2.456 84 H ALA 16 H ALA 16 -16.247 -6.418 -5.959 85 HA ALA 16 HA ALA 16 -16.441 -3.670 -5.372 86 1HB ALA 16 1HB ALA 16 -17.746 -3.617 -7.481 87 2HB ALA 16 2HB ALA 16 -16.255 -4.572 -7.651 88 3HB ALA 16 3HB ALA 16 -17.823 -5.395 -7.468 89 H ALA 17 H ALA 17 -18.515 -6.491 -4.790 90 HA ALA 17 HA ALA 17 -20.927 -4.981 -4.669 91 1HB ALA 17 1HB ALA 17 -21.888 -7.134 -3.940 92 2HB ALA 17 2HB ALA 17 -20.836 -7.351 -5.359 93 3HB ALA 17 3HB ALA 17 -20.249 -7.801 -3.739 94 H THR 18 H THR 18 -18.733 -6.543 -2.234 95 HA THR 18 HA THR 18 -20.410 -5.497 -0.105 96 HB THR 18 HB THR 18 -18.872 -6.941 1.283 97 HG1 THR 18 HG1 THR 18 -17.133 -7.912 0.141 98 1HG2 THR 18 1HG2 THR 18 -20.850 -7.993 0.010 99 2HG2 THR 18 2HG2 THR 18 -19.687 -8.418 -1.268 100 3HG2 THR 18 3HG2 THR 18 -19.505 -9.103 0.365 101 H CYS 19 H CYS 19 -17.395 -4.756 -1.769 102 HA CYS 19 HA CYS 19 -16.066 -3.012 -1.610 103 1HB CYS 19 1HB CYS 19 -18.366 -1.875 -0.978 104 2HB CYS 19 2HB CYS 19 -17.617 -1.721 0.598 105 H LYS 20 H LYS 20 -15.910 -5.498 0.087 106 HA LYS 20 HA LYS 20 -14.508 -4.420 2.420 107 1HB LYS 20 1HB LYS 20 -17.095 -5.440 2.544 108 2HB LYS 20 2HB LYS 20 -16.100 -6.799 3.025 109 1HG LYS 20 1HG LYS 20 -16.427 -5.673 5.068 110 2HG LYS 20 2HG LYS 20 -14.853 -5.085 4.567 111 1HD LYS 20 1HD LYS 20 -15.834 -3.040 5.011 112 2HD LYS 20 2HD LYS 20 -16.354 -3.201 3.346 113 1HE LYS 20 1HE LYS 20 -18.016 -4.160 5.722 114 2HE LYS 20 2HE LYS 20 -18.201 -2.578 4.993 115 1HZ LYS 20 1HZ LYS 20 -19.758 -4.181 4.031 116 2HZ LYS 20 2HZ LYS 20 -18.726 -3.679 2.876 117 H LEU 21 H LEU 21 -13.076 -6.107 3.464 118 HA LEU 21 HA LEU 21 -11.396 -6.839 1.351 119 1HB LEU 21 1HB LEU 21 -11.272 -7.499 4.296 120 2HB LEU 21 2HB LEU 21 -9.971 -7.767 3.154 121 HG LEU 21 HG LEU 21 -11.146 -5.020 3.580 122 1HD1 LEU 21 1HD1 LEU 21 -9.413 -4.558 5.226 123 2HD1 LEU 21 2HD1 LEU 21 -10.469 -5.881 5.778 124 3HD1 LEU 21 3HD1 LEU 21 -8.849 -6.244 5.133 125 1HD2 LEU 21 1HD2 LEU 21 -8.966 -4.268 2.756 126 2HD2 LEU 21 2HD2 LEU 21 -8.445 -5.961 2.576 127 3HD2 LEU 21 3HD2 LEU 21 -9.781 -5.329 1.582 128 H ARG 22 H ARG 22 -11.152 -8.705 0.200 129 HA ARG 22 HA ARG 22 -13.324 -10.455 0.382 130 1HB ARG 22 1HB ARG 22 -11.159 -9.873 -1.470 131 2HB ARG 22 2HB ARG 22 -11.265 -11.609 -1.264 132 1HG ARG 22 1HG ARG 22 -13.617 -11.627 -1.901 133 2HG ARG 22 2HG ARG 22 -13.708 -9.877 -1.844 134 1HD ARG 22 1HD ARG 22 -11.775 -11.289 -3.726 135 2HD ARG 22 2HD ARG 22 -13.444 -11.014 -4.183 136 HE ARG 22 HE ARG 22 -12.338 -8.554 -3.201 137 1HH1 ARG 22 2HH2 ARG 22 -11.987 -10.732 -5.972 138 2HH1 ARG 22 1HH2 ARG 22 -11.584 -9.462 -7.078 139 1HH2 ARG 22 1HH1 ARG 22 -11.505 -7.200 -6.290 140 HA PRO 23 HA PRO 23 -10.004 -13.487 1.947 141 1HB PRO 23 1HB PRO 23 -7.452 -12.616 2.388 142 2HB PRO 23 2HB PRO 23 -7.950 -13.415 0.910 143 1HG PRO 23 1HG PRO 23 -7.395 -10.549 1.370 144 2HG PRO 23 2HG PRO 23 -7.473 -11.422 -0.146 145 1HD PRO 23 1HD PRO 23 -9.476 -9.678 0.936 146 2HD PRO 23 2HD PRO 23 -9.602 -10.640 -0.524 147 H GLY 24 H GLY 24 -8.666 -13.908 4.116 148 1HA GLY 24 1HA GLY 24 -9.537 -12.139 6.182 149 2HA GLY 24 2HA GLY 24 -8.309 -13.386 6.285 150 H ALA 25 H ALA 25 -8.823 -10.160 4.670 151 HA ALA 25 HA ALA 25 -5.932 -9.779 4.763 152 1HB ALA 25 1HB ALA 25 -6.392 -9.107 2.659 153 2HB ALA 25 2HB ALA 25 -8.141 -9.033 2.986 154 3HB ALA 25 3HB ALA 25 -7.101 -7.646 3.391 155 H GLN 26 H GLN 26 -5.234 -7.405 5.211 156 HA GLN 26 HA GLN 26 -6.544 -6.739 7.711 157 1HB GLN 26 1HB GLN 26 -3.792 -5.982 6.634 158 2HB GLN 26 2HB GLN 26 -4.411 -5.504 8.201 159 1HG GLN 26 1HG GLN 26 -4.643 -7.898 8.857 160 2HG GLN 26 2HG GLN 26 -4.066 -8.396 7.278 161 1HE2 GLN 26 1HE2 GLN 26 -3.260 -7.170 10.391 162 2HE2 GLN 26 2HE2 GLN 26 -1.534 -7.187 10.250 163 H CYS 27 H CYS 27 -5.135 -5.174 4.750 164 HA CYS 27 HA CYS 27 -7.064 -3.019 5.139 165 1HB CYS 27 1HB CYS 27 -5.303 -1.379 4.470 166 2HB CYS 27 2HB CYS 27 -5.122 -2.066 6.072 167 H GLY 28 H GLY 28 -7.261 -1.711 3.000 168 1HA GLY 28 1HA GLY 28 -6.393 -3.323 0.674 169 2HA GLY 28 2HA GLY 28 -7.840 -2.335 0.714 170 H GLU 29 H GLU 29 -5.863 -0.460 2.527 171 HA GLU 29 HA GLU 29 -4.852 0.922 0.187 172 1HB GLU 29 1HB GLU 29 -7.006 1.911 2.075 173 2HB GLU 29 2HB GLU 29 -5.967 3.054 1.248 174 1HG GLU 29 1HG GLU 29 -7.608 0.892 -0.155 175 2HG GLU 29 2HG GLU 29 -8.112 2.563 0.009 176 H GLY 30 H GLY 30 -3.360 2.740 0.758 177 1HA GLY 30 1HA GLY 30 -2.176 3.845 2.583 178 2HA GLY 30 2HA GLY 30 -2.159 2.311 3.430 179 H LEU 31 H LEU 31 0.180 3.920 2.691 180 HA LEU 31 HA LEU 31 1.262 2.992 0.254 181 1HB LEU 31 1HB LEU 31 2.244 4.569 2.598 182 2HB LEU 31 2HB LEU 31 3.405 3.946 1.442 183 HG LEU 31 HG LEU 31 2.663 6.308 1.052 184 1HD1 LEU 31 1HD1 LEU 31 3.675 4.891 -0.712 185 2HD1 LEU 31 2HD1 LEU 31 2.040 4.412 -1.228 186 3HD1 LEU 31 3HD1 LEU 31 2.549 6.113 -1.350 187 1HD2 LEU 31 1HD2 LEU 31 0.491 6.767 0.101 188 2HD2 LEU 31 2HD2 LEU 31 0.046 5.047 0.191 189 3HD2 LEU 31 3HD2 LEU 31 0.292 5.981 1.686 190 H CYS 32 H CYS 32 1.196 1.780 3.577 191 HA CYS 32 HA CYS 32 3.390 -0.034 2.961 192 1HB CYS 32 1HB CYS 32 3.548 1.304 5.015 193 2HB CYS 32 2HB CYS 32 2.054 0.600 5.601 194 H CYS 33 H CYS 33 0.257 0.046 2.242 195 HA CYS 33 HA CYS 33 -0.516 -2.490 3.397 196 1HB CYS 33 1HB CYS 33 -2.081 -0.525 3.189 197 2HB CYS 33 2HB CYS 33 -2.056 -0.765 1.452 198 H GLU 34 H GLU 34 0.548 -4.206 2.414 199 HA GLU 34 HA GLU 34 0.454 -4.223 -0.498 200 1HB GLU 34 1HB GLU 34 2.801 -4.072 1.129 201 2HB GLU 34 2HB GLU 34 2.758 -5.696 0.469 202 1HG GLU 34 1HG GLU 34 2.308 -3.243 -1.281 203 2HG GLU 34 2HG GLU 34 3.916 -3.863 -0.959 204 H GLN 35 H GLN 35 0.044 -6.292 -1.463 205 HA GLN 35 HA GLN 35 -1.349 -7.969 -1.511 206 1HB GLN 35 1HB GLN 35 0.671 -8.829 0.563 207 2HB GLN 35 2HB GLN 35 -0.685 -9.882 0.213 208 1HG GLN 35 1HG GLN 35 1.224 -10.481 -1.221 209 2HG GLN 35 2HG GLN 35 -0.089 -9.869 -2.208 210 1HE2 GLN 35 1HE2 GLN 35 2.960 -9.044 -0.646 211 2HE2 GLN 35 2HE2 GLN 35 3.430 -7.758 -1.707 212 H CYS 36 H CYS 36 -2.235 -5.710 0.117 213 HA CYS 36 HA CYS 36 -4.057 -5.226 1.241 214 1HB CYS 36 1HB CYS 36 -4.775 -8.156 1.339 215 2HB CYS 36 2HB CYS 36 -5.850 -6.780 1.486 216 H LYS 37 H LYS 37 -1.411 -6.103 2.474 217 HA LYS 37 HA LYS 37 -2.425 -6.634 5.164 218 1HB LYS 37 1HB LYS 37 -0.356 -8.245 3.667 219 2HB LYS 37 2HB LYS 37 -0.376 -8.182 5.418 220 1HG LYS 37 1HG LYS 37 -2.782 -8.933 5.394 221 2HG LYS 37 2HG LYS 37 -2.709 -9.052 3.646 222 1HD LYS 37 1HD LYS 37 -0.721 -10.540 5.405 223 2HD LYS 37 2HD LYS 37 -2.297 -11.220 5.050 224 1HE LYS 37 1HE LYS 37 -1.815 -11.001 2.587 225 2HE LYS 37 2HE LYS 37 -0.222 -10.376 2.968 226 1HZ LYS 37 1HZ LYS 37 -0.193 -12.787 2.551 227 2HZ LYS 37 2HZ LYS 37 0.294 -12.475 4.074 228 H PHE 38 H PHE 38 -0.711 -6.124 6.854 229 HA PHE 38 HA PHE 38 0.412 -3.584 6.146 230 1HB PHE 38 1HB PHE 38 0.211 -5.381 8.620 231 2HB PHE 38 2HB PHE 38 1.156 -3.907 8.680 232 HD1 PHE 38 HD1 PHE 38 -2.147 -4.626 7.095 233 HD2 PHE 38 HD2 PHE 38 0.003 -2.402 10.000 234 HE1 PHE 38 HE1 PHE 38 -4.221 -3.316 7.629 235 HE2 PHE 38 HE2 PHE 38 -2.070 -1.093 10.534 236 HZ PHE 38 HZ PHE 38 -4.158 -1.566 9.342 237 H SER 39 H SER 39 2.262 -3.708 4.866 238 HA SER 39 HA SER 39 3.726 -6.036 4.760 239 1HB SER 39 1HB SER 39 3.954 -4.829 2.811 240 2HB SER 39 2HB SER 39 3.943 -3.282 3.634 241 HG SER 39 HG SER 39 6.035 -3.678 2.767 242 H ARG 40 H ARG 40 6.253 -6.121 5.101 243 HA ARG 40 HA ARG 40 6.248 -5.974 7.920 244 1HB ARG 40 1HB ARG 40 8.220 -7.398 7.791 245 2HB ARG 40 2HB ARG 40 7.102 -7.939 6.556 246 1HG ARG 40 1HG ARG 40 8.368 -6.435 4.900 247 2HG ARG 40 2HG ARG 40 9.566 -6.187 6.154 248 1HD ARG 40 1HD ARG 40 10.338 -8.011 4.735 249 2HD ARG 40 2HD ARG 40 9.893 -8.692 6.287 250 HE ARG 40 HE ARG 40 8.183 -8.828 3.826 251 1HH1 ARG 40 2HH2 ARG 40 8.467 -9.757 7.199 252 2HH1 ARG 40 1HH2 ARG 40 7.967 -11.396 6.946 253 1HH2 ARG 40 1HH1 ARG 40 7.132 -12.017 4.775 254 H ALA 41 H ALA 41 8.106 -5.108 9.238 255 HA ALA 41 HA ALA 41 8.497 -2.419 8.541 256 1HB ALA 41 1HB ALA 41 9.896 -4.111 10.653 257 2HB ALA 41 2HB ALA 41 9.771 -2.335 10.628 258 3HB ALA 41 3HB ALA 41 8.310 -3.327 10.855 259 H GLY 42 H GLY 42 9.983 -1.493 7.224 260 1HA GLY 42 1HA GLY 42 12.361 -1.161 6.919 261 2HA GLY 42 2HA GLY 42 12.565 -2.901 6.900 262 H LYS 43 H LYS 43 9.858 -3.066 5.333 263 HA LYS 43 HA LYS 43 11.153 -3.100 2.785 264 1HB LYS 43 1HB LYS 43 9.578 -4.859 3.588 265 2HB LYS 43 2HB LYS 43 8.270 -3.695 3.513 266 1HG LYS 43 1HG LYS 43 8.556 -3.416 1.102 267 2HG LYS 43 2HG LYS 43 10.035 -4.355 1.113 268 1HD LYS 43 1HD LYS 43 7.461 -5.603 2.122 269 2HD LYS 43 2HD LYS 43 7.753 -5.496 0.397 270 1HE LYS 43 1HE LYS 43 9.685 -6.778 2.389 271 2HE LYS 43 2HE LYS 43 8.532 -7.672 1.420 272 1HZ LYS 43 1HZ LYS 43 10.741 -7.570 0.372 273 2HZ LYS 43 2HZ LYS 43 9.634 -6.850 -0.580 274 H ILE 44 H ILE 44 10.811 -1.735 1.004 275 HA ILE 44 HA ILE 44 10.504 0.912 1.923 276 HB ILE 44 HB ILE 44 11.252 -0.454 -0.603 277 1HG1 ILE 44 1HG1 ILE 44 13.154 1.199 -0.395 278 2HG1 ILE 44 2HG1 ILE 44 12.463 1.715 1.130 279 1HG2 ILE 44 1HG2 ILE 44 10.298 2.415 -0.485 280 2HG2 ILE 44 2HG2 ILE 44 11.337 1.765 -1.776 281 3HG2 ILE 44 3HG2 ILE 44 9.704 1.102 -1.529 282 1HD1 ILE 44 1HD1 ILE 44 14.269 -0.070 1.322 283 2HD1 ILE 44 2HD1 ILE 44 12.726 -0.489 2.104 284 3HD1 ILE 44 3HD1 ILE 44 13.143 -1.196 0.524 285 H CYS 45 H CYS 45 8.726 2.176 2.045 286 HA CYS 45 HA CYS 45 6.287 1.140 0.892 287 1HB CYS 45 1HB CYS 45 5.158 2.827 2.186 288 2HB CYS 45 2HB CYS 45 6.272 1.933 3.200 289 H ARG 46 H ARG 46 8.711 3.745 0.506 290 HA ARG 46 HA ARG 46 7.201 4.723 -1.758 291 1HB ARG 46 1HB ARG 46 6.744 6.044 0.469 292 2HB ARG 46 2HB ARG 46 8.369 6.668 0.273 293 1HG ARG 46 1HG ARG 46 7.800 7.595 -1.940 294 2HG ARG 46 2HG ARG 46 6.212 6.858 -1.879 295 1HD ARG 46 1HD ARG 46 7.226 8.961 0.097 296 2HD ARG 46 2HD ARG 46 6.176 9.298 -1.265 297 HE ARG 46 HE ARG 46 4.444 7.875 -0.203 298 1HH1 ARG 46 2HH2 ARG 46 7.275 8.049 1.862 299 2HH1 ARG 46 1HH2 ARG 46 6.381 8.314 3.321 300 1HH2 ARG 46 1HH1 ARG 46 3.980 8.230 3.238 301 H ILE 47 H ILE 47 8.538 5.653 -3.407 302 HA ILE 47 HA ILE 47 11.338 5.000 -3.110 303 HB ILE 47 HB ILE 47 9.815 6.051 -5.496 304 1HG1 ILE 47 1HG1 ILE 47 8.938 3.884 -4.551 305 2HG1 ILE 47 2HG1 ILE 47 9.483 3.822 -6.215 306 1HG2 ILE 47 1HG2 ILE 47 11.692 5.146 -6.793 307 2HG2 ILE 47 2HG2 ILE 47 12.216 6.418 -5.663 308 3HG2 ILE 47 3HG2 ILE 47 12.524 4.708 -5.281 309 1HD1 ILE 47 1HD1 ILE 47 11.563 2.751 -5.598 310 2HD1 ILE 47 2HD1 ILE 47 11.273 3.056 -3.869 311 3HD1 ILE 47 3HD1 ILE 47 10.260 1.886 -4.749 312 HA PRO 48 HA PRO 48 12.448 9.148 -2.331 313 1HB PRO 48 1HB PRO 48 15.162 8.846 -2.448 314 2HB PRO 48 2HB PRO 48 14.223 8.520 -1.005 315 1HG PRO 48 1HG PRO 48 15.445 6.602 -2.894 316 2HG PRO 48 2HG PRO 48 14.885 6.325 -1.257 317 1HD PRO 48 1HD PRO 48 13.547 5.572 -3.681 318 2HD PRO 48 2HD PRO 48 12.934 5.400 -2.047 319 H ARG 49 H ARG 49 13.459 11.052 -3.337 320 HA ARG 49 HA ARG 49 14.567 10.346 -5.920 321 1HB ARG 49 1HB ARG 49 13.604 12.480 -6.877 322 2HB ARG 49 2HB ARG 49 12.378 11.305 -6.444 323 1HG ARG 49 1HG ARG 49 11.956 12.481 -4.305 324 2HG ARG 49 2HG ARG 49 13.250 13.614 -4.642 325 1HD ARG 49 1HD ARG 49 12.017 14.370 -6.709 326 2HD ARG 49 2HD ARG 49 10.710 13.274 -6.310 327 HE ARG 49 HE ARG 49 10.011 14.737 -4.607 328 1HH1 ARG 49 2HH2 ARG 49 13.277 15.640 -5.640 329 2HH1 ARG 49 1HH2 ARG 49 13.260 17.152 -4.797 330 1HH2 ARG 49 1HH1 ARG 49 11.320 17.769 -3.532 331 H GLY 50 H GLY 50 16.018 12.235 -6.767 332 1HA GLY 50 1HA GLY 50 17.643 13.768 -6.454 333 2HA GLY 50 2HA GLY 50 16.925 14.200 -4.915 334 H ASP 51 H ASP 51 17.897 13.519 -3.011 335 HA ASP 51 HA ASP 51 19.525 11.130 -3.212 336 1HB ASP 51 1HB ASP 51 20.986 13.216 -3.223 337 2HB ASP 51 2HB ASP 51 20.332 13.626 -1.649 338 H MET 52 H MET 52 16.746 11.846 -2.245 339 HA MET 52 HA MET 52 16.791 12.077 0.539 340 1HB MET 52 1HB MET 52 14.733 11.165 -1.527 341 2HB MET 52 2HB MET 52 14.343 11.145 0.182 342 1HG MET 52 1HG MET 52 14.764 13.562 0.367 343 2HG MET 52 2HG MET 52 15.361 13.629 -1.279 344 1HE MET 52 1HE MET 52 13.186 15.568 -0.319 345 2HE MET 52 2HE MET 52 13.687 15.499 -2.025 346 3HE MET 52 3HE MET 52 11.958 15.483 -1.605 347 HA PRO 53 HA PRO 53 17.022 7.802 1.684 348 1HB PRO 53 1HB PRO 53 15.719 7.850 4.086 349 2HB PRO 53 2HB PRO 53 17.414 8.263 3.905 350 1HG PRO 53 1HG PRO 53 15.103 10.059 4.330 351 2HG PRO 53 2HG PRO 53 16.808 10.387 4.569 352 1HD PRO 53 1HD PRO 53 15.183 11.260 2.372 353 2HD PRO 53 2HD PRO 53 16.911 11.489 2.554 354 H ASP 54 H ASP 54 15.927 5.866 1.456 355 HA ASP 54 HA ASP 54 13.369 6.094 0.359 356 1HB ASP 54 1HB ASP 54 13.344 3.574 0.649 357 2HB ASP 54 2HB ASP 54 14.737 4.191 -0.219 358 H ASP 55 H ASP 55 11.323 5.924 1.383 359 HA ASP 55 HA ASP 55 11.359 5.877 4.251 360 1HB ASP 55 1HB ASP 55 8.998 6.067 2.322 361 2HB ASP 55 2HB ASP 55 8.944 6.398 4.041 362 H ARG 56 H ARG 56 10.150 4.214 5.511 363 HA ARG 56 HA ARG 56 10.151 1.756 3.951 364 1HB ARG 56 1HB ARG 56 11.495 2.320 6.640 365 2HB ARG 56 2HB ARG 56 11.298 0.702 5.993 366 1HG ARG 56 1HG ARG 56 12.707 1.172 4.094 367 2HG ARG 56 2HG ARG 56 12.651 2.900 4.378 368 1HD ARG 56 1HD ARG 56 13.929 2.624 6.491 369 2HD ARG 56 2HD ARG 56 13.926 0.883 6.290 370 HE ARG 56 HE ARG 56 15.037 1.789 3.918 371 1HH1 ARG 56 2HH2 ARG 56 15.864 1.996 7.350 372 2HH1 ARG 56 1HH2 ARG 56 17.517 2.422 7.058 373 1HH2 ARG 56 1HH1 ARG 56 18.299 2.606 4.799 374 H CYS 57 H CYS 57 8.985 -0.092 5.048 375 HA CYS 57 HA CYS 57 6.537 0.846 6.097 376 1HB CYS 57 1HB CYS 57 7.689 -1.736 5.257 377 2HB CYS 57 2HB CYS 57 6.483 -1.848 6.524 378 H THR 58 H THR 58 5.625 -0.171 8.230 379 HA THR 58 HA THR 58 7.704 0.367 10.241 380 HB THR 58 HB THR 58 4.707 0.669 10.647 381 HG1 THR 58 HG1 THR 58 6.688 2.328 9.265 382 1HG2 THR 58 1HG2 THR 58 7.117 2.328 11.558 383 2HG2 THR 58 2HG2 THR 58 5.428 2.544 12.077 384 3HG2 THR 58 3HG2 THR 58 6.326 1.085 12.558 385 H GLY 59 H GLY 59 5.863 -2.148 8.879 386 1HA GLY 59 1HA GLY 59 4.963 -4.067 9.628 387 2HA GLY 59 2HA GLY 59 6.288 -4.100 10.772 388 H GLN 60 H GLN 60 3.233 -2.127 10.349 389 HA GLN 60 HA GLN 60 2.425 -2.601 12.998 390 1HB GLN 60 1HB GLN 60 4.573 -1.102 13.173 391 2HB GLN 60 2HB GLN 60 3.541 0.189 12.592 392 1HG GLN 60 1HG GLN 60 1.944 -0.247 14.477 393 2HG GLN 60 2HG GLN 60 2.989 -1.527 15.060 394 1HE2 GLN 60 1HE2 GLN 60 3.217 -0.445 17.025 395 2HE2 GLN 60 2HE2 GLN 60 4.266 0.919 17.226 396 H SER 61 H SER 61 2.511 -0.376 10.161 397 HA SER 61 HA SER 61 -0.299 0.184 10.696 398 1HB SER 61 1HB SER 61 0.926 2.159 11.368 399 2HB SER 61 2HB SER 61 1.916 2.122 9.923 400 HG SER 61 HG SER 61 -0.824 2.904 10.222 401 H ALA 62 H ALA 62 -1.570 0.756 8.720 402 HA ALA 62 HA ALA 62 -0.597 -0.496 6.334 403 1HB ALA 62 1HB ALA 62 -2.782 0.283 5.426 404 2HB ALA 62 2HB ALA 62 -2.962 -0.605 6.958 405 3HB ALA 62 3HB ALA 62 -3.072 1.172 6.940 406 H ASP 63 H ASP 63 -0.373 2.634 7.849 407 HA ASP 63 HA ASP 63 0.122 3.867 5.267 408 1HB ASP 63 1HB ASP 63 -1.505 5.040 6.672 409 2HB ASP 63 2HB ASP 63 -0.412 5.015 8.043 410 H CYS 64 H CYS 64 2.120 5.186 5.026 411 HA CYS 64 HA CYS 64 4.279 4.115 6.622 412 1HB CYS 64 1HB CYS 64 4.168 4.439 4.015 413 2HB CYS 64 2HB CYS 64 4.663 6.078 4.392 414 HA PRO 65 HA PRO 65 4.497 7.916 8.885 415 1HB PRO 65 1HB PRO 65 6.674 7.285 10.412 416 2HB PRO 65 2HB PRO 65 5.034 6.864 10.861 417 1HG PRO 65 1HG PRO 65 7.169 5.121 9.793 418 2HG PRO 65 2HG PRO 65 5.699 4.667 10.633 419 1HD PRO 65 1HD PRO 65 6.191 4.482 7.813 420 2HD PRO 65 2HD PRO 65 4.684 4.138 8.639 421 H ARG 66 H ARG 66 7.704 6.600 8.152 422 HA ARG 66 HA ARG 66 8.314 8.760 6.483 423 1HB ARG 66 1HB ARG 66 8.259 9.847 8.831 424 2HB ARG 66 2HB ARG 66 9.657 8.867 9.225 425 1HG ARG 66 1HG ARG 66 10.371 9.999 6.765 426 2HG ARG 66 2HG ARG 66 9.480 11.292 7.542 427 1HD ARG 66 1HD ARG 66 10.938 11.223 9.505 428 2HD ARG 66 2HD ARG 66 11.718 9.758 8.943 429 HE ARG 66 HE ARG 66 12.914 11.016 7.302 430 1HH1 ARG 66 2HH2 ARG 66 10.417 13.079 8.704 431 2HH1 ARG 66 1HH2 ARG 66 11.295 14.549 8.443 432 1HH2 ARG 66 1HH1 ARG 66 13.404 14.461 7.302 433 H TYR 67 H TYR 67 9.725 6.544 9.010 434 HA TYR 67 HA TYR 67 11.472 5.321 7.109 435 1HB TYR 67 1HB TYR 67 12.430 7.677 7.701 436 2HB TYR 67 2HB TYR 67 12.568 7.119 9.356 437 HD1 TYR 67 HD1 TYR 67 14.256 5.449 9.990 438 HD2 TYR 67 HD2 TYR 67 13.951 6.872 5.967 439 HE1 TYR 67 HE1 TYR 67 16.553 4.493 9.471 440 HE2 TYR 67 HE2 TYR 67 16.249 5.910 5.461 441 HH TYR 67 HH TYR 67 17.900 4.719 6.192 442 H HIS 68 H HIS 68 12.914 3.682 8.186 443 HA HIS 68 HA HIS 68 12.406 3.233 10.979 444 1HB HIS 68 1HB HIS 68 10.515 2.113 9.699 445 2HB HIS 68 2HB HIS 68 11.717 1.034 9.019 446 HD1 HIS 68 HD1 HIS 68 13.353 -0.021 11.185 447 HD2 HIS 68 HD2 HIS 68 9.325 0.946 11.844 448 HE1 HIS 68 HE1 HIS 68 12.631 -1.335 13.251 Start of MODEL 13 1 1H GLY 1 1H GLY 1 -19.630 -1.460 6.781 2 2H GLY 1 2H GLY 1 -20.286 -0.731 8.114 3 3H GLY 1 3H GLY 1 -21.040 -2.037 7.429 4 1HA GLY 1 1HA GLY 1 -21.051 -0.549 5.336 5 2HA GLY 1 2HA GLY 1 -22.322 -0.470 6.539 6 H LYS 2 H LYS 2 -21.959 1.772 5.003 7 HA LYS 2 HA LYS 2 -21.240 3.861 4.846 8 1HB LYS 2 1HB LYS 2 -21.465 3.682 7.866 9 2HB LYS 2 2HB LYS 2 -21.325 5.178 6.963 10 1HG LYS 2 1HG LYS 2 -23.603 5.129 6.864 11 2HG LYS 2 2HG LYS 2 -23.390 3.926 5.608 12 1HD LYS 2 1HD LYS 2 -23.447 2.117 7.359 13 2HD LYS 2 2HD LYS 2 -23.720 3.337 8.587 14 1HE LYS 2 1HE LYS 2 -25.556 2.835 6.194 15 2HE LYS 2 2HE LYS 2 -25.847 2.244 7.818 16 1HZ LYS 2 1HZ LYS 2 -27.013 4.349 7.385 17 2HZ LYS 2 2HZ LYS 2 -25.941 4.546 8.594 18 H GLU 3 H GLU 3 -19.158 2.155 4.362 19 HA GLU 3 HA GLU 3 -16.876 3.386 5.442 20 1HB GLU 3 1HB GLU 3 -17.564 2.118 7.461 21 2HB GLU 3 2HB GLU 3 -17.590 0.629 6.536 22 1HG GLU 3 1HG GLU 3 -15.151 0.885 6.048 23 2HG GLU 3 2HG GLU 3 -15.121 2.382 6.958 24 H CYS 4 H CYS 4 -14.993 2.766 4.257 25 HA CYS 4 HA CYS 4 -15.265 0.287 2.731 26 1HB CYS 4 1HB CYS 4 -14.005 2.854 1.745 27 2HB CYS 4 2HB CYS 4 -13.887 1.305 0.935 28 H ASP 5 H ASP 5 -13.549 -1.122 3.119 29 HA ASP 5 HA ASP 5 -11.394 -0.205 4.739 30 1HB ASP 5 1HB ASP 5 -12.076 -2.836 3.368 31 2HB ASP 5 2HB ASP 5 -10.539 -2.613 4.181 32 H CYS 6 H CYS 6 -12.218 -0.416 1.358 33 HA CYS 6 HA CYS 6 -9.396 -0.118 0.635 34 1HB CYS 6 1HB CYS 6 -11.736 -0.971 -1.084 35 2HB CYS 6 2HB CYS 6 -10.100 -0.716 -1.659 36 H SER 7 H SER 7 -9.093 1.492 -1.274 37 HA SER 7 HA SER 7 -10.768 3.782 -0.850 38 1HB SER 7 1HB SER 7 -8.488 3.468 -2.846 39 2HB SER 7 2HB SER 7 -9.171 4.969 -2.251 40 HG SER 7 HG SER 7 -8.364 4.458 -0.125 41 H SER 8 H SER 8 -10.422 1.064 -3.048 42 HA SER 8 HA SER 8 -12.239 2.399 -4.899 43 1HB SER 8 1HB SER 8 -9.934 0.500 -5.512 44 2HB SER 8 2HB SER 8 -11.151 0.942 -6.694 45 HG SER 8 HG SER 8 -9.417 2.800 -5.299 46 HA PRO 9 HA PRO 9 -14.633 -1.285 -4.452 47 1HB PRO 9 1HB PRO 9 -16.215 -1.106 -6.672 48 2HB PRO 9 2HB PRO 9 -16.565 -0.263 -5.177 49 1HG PRO 9 1HG PRO 9 -15.490 0.823 -7.708 50 2HG PRO 9 2HG PRO 9 -16.236 1.681 -6.375 51 1HD PRO 9 1HD PRO 9 -13.435 1.544 -6.977 52 2HD PRO 9 2HD PRO 9 -14.170 2.305 -5.580 53 H GLU 10 H GLU 10 -12.767 -0.620 -7.268 54 HA GLU 10 HA GLU 10 -13.107 -3.252 -8.281 55 1HB GLU 10 1HB GLU 10 -11.208 -0.986 -9.025 56 2HB GLU 10 2HB GLU 10 -11.273 -2.510 -9.889 57 1HG GLU 10 1HG GLU 10 -13.697 -2.133 -10.381 58 2HG GLU 10 2HG GLU 10 -13.638 -0.612 -9.511 59 H ASN 11 H ASN 11 -11.227 -1.809 -5.788 60 HA ASN 11 HA ASN 11 -8.899 -3.222 -5.886 61 1HB ASN 11 1HB ASN 11 -9.642 -1.427 -4.188 62 2HB ASN 11 2HB ASN 11 -10.524 -2.687 -3.348 63 1HD2 ASN 11 1HD2 ASN 11 -8.033 -0.958 -2.859 64 2HD2 ASN 11 2HD2 ASN 11 -6.842 -2.061 -2.256 65 HA PRO 12 HA PRO 12 -10.701 -7.203 -5.577 66 1HB PRO 12 1HB PRO 12 -8.441 -8.710 -5.886 67 2HB PRO 12 2HB PRO 12 -9.324 -8.018 -7.233 68 1HG PRO 12 1HG PRO 12 -6.758 -7.144 -6.053 69 2HG PRO 12 2HG PRO 12 -7.434 -6.754 -7.622 70 1HD PRO 12 1HD PRO 12 -7.366 -5.054 -5.312 71 2HD PRO 12 2HD PRO 12 -8.143 -4.710 -6.844 72 H CYS 13 H CYS 13 -8.602 -5.867 -3.333 73 HA CYS 13 HA CYS 13 -8.618 -8.019 -1.515 74 1HB CYS 13 1HB CYS 13 -8.411 -5.063 -0.910 75 2HB CYS 13 2HB CYS 13 -7.940 -6.385 0.139 76 H CYS 14 H CYS 14 -10.904 -5.505 -2.530 77 HA CYS 14 HA CYS 14 -12.644 -6.221 -0.288 78 1HB CYS 14 1HB CYS 14 -12.454 -3.725 -1.969 79 2HB CYS 14 2HB CYS 14 -13.866 -4.085 -0.996 80 H ASP 15 H ASP 15 -14.906 -6.796 -0.820 81 HA ASP 15 HA ASP 15 -15.485 -7.288 -3.561 82 1HB ASP 15 1HB ASP 15 -16.516 -8.454 -1.497 83 2HB ASP 15 2HB ASP 15 -17.454 -6.994 -1.252 84 H ALA 16 H ALA 16 -17.007 -5.994 -4.859 85 HA ALA 16 HA ALA 16 -16.604 -3.224 -4.450 86 1HB ALA 16 1HB ALA 16 -17.945 -3.034 -6.531 87 2HB ALA 16 2HB ALA 16 -16.666 -4.264 -6.673 88 3HB ALA 16 3HB ALA 16 -18.355 -4.762 -6.411 89 H ALA 17 H ALA 17 -19.192 -5.543 -3.696 90 HA ALA 17 HA ALA 17 -21.256 -3.599 -3.599 91 1HB ALA 17 1HB ALA 17 -22.573 -5.461 -2.675 92 2HB ALA 17 2HB ALA 17 -21.617 -6.004 -4.076 93 3HB ALA 17 3HB ALA 17 -21.084 -6.404 -2.425 94 H THR 18 H THR 18 -19.121 -5.208 -1.169 95 HA THR 18 HA THR 18 -20.473 -3.755 0.961 96 HB THR 18 HB THR 18 -19.120 -5.277 2.395 97 HG1 THR 18 HG1 THR 18 -17.494 -6.507 1.335 98 1HG2 THR 18 1HG2 THR 18 -20.046 -6.909 -0.015 99 2HG2 THR 18 2HG2 THR 18 -20.001 -7.413 1.691 100 3HG2 THR 18 3HG2 THR 18 -21.201 -6.214 1.149 101 H CYS 19 H CYS 19 -17.618 -3.545 -1.055 102 HA CYS 19 HA CYS 19 -16.036 -2.022 -1.164 103 1HB CYS 19 1HB CYS 19 -18.044 -0.525 -0.278 104 2HB CYS 19 2HB CYS 19 -17.031 -0.418 1.149 105 H LYS 20 H LYS 20 -15.910 -4.460 0.540 106 HA LYS 20 HA LYS 20 -14.263 -3.560 2.767 107 1HB LYS 20 1HB LYS 20 -16.978 -3.888 3.124 108 2HB LYS 20 2HB LYS 20 -16.356 -5.459 3.584 109 1HG LYS 20 1HG LYS 20 -16.081 -4.389 5.615 110 2HG LYS 20 2HG LYS 20 -14.541 -3.960 4.897 111 1HD LYS 20 1HD LYS 20 -15.343 -1.876 5.658 112 2HD LYS 20 2HD LYS 20 -15.783 -1.854 3.962 113 1HE LYS 20 1HE LYS 20 -17.805 -1.203 4.948 114 2HE LYS 20 2HE LYS 20 -18.055 -2.930 4.797 115 1HZ LYS 20 1HZ LYS 20 -17.401 -3.206 7.103 116 2HZ LYS 20 2HZ LYS 20 -17.017 -1.631 7.259 117 H LEU 21 H LEU 21 -13.127 -5.404 3.830 118 HA LEU 21 HA LEU 21 -11.910 -6.815 1.746 119 1HB LEU 21 1HB LEU 21 -11.680 -7.201 4.733 120 2HB LEU 21 2HB LEU 21 -10.577 -7.838 3.530 121 HG LEU 21 HG LEU 21 -11.072 -4.872 3.742 122 1HD1 LEU 21 1HD1 LEU 21 -9.176 -4.677 5.270 123 2HD1 LEU 21 2HD1 LEU 21 -10.495 -5.626 5.998 124 3HD1 LEU 21 3HD1 LEU 21 -9.052 -6.450 5.361 125 1HD2 LEU 21 1HD2 LEU 21 -9.913 -5.724 1.750 126 2HD2 LEU 21 2HD2 LEU 21 -8.853 -4.707 2.756 127 3HD2 LEU 21 3HD2 LEU 21 -8.683 -6.479 2.792 128 H ARG 22 H ARG 22 -12.551 -8.644 0.710 129 HA ARG 22 HA ARG 22 -14.396 -10.407 1.904 130 1HB ARG 22 1HB ARG 22 -12.469 -10.954 -0.408 131 2HB ARG 22 2HB ARG 22 -13.935 -11.845 -0.050 132 1HG ARG 22 1HG ARG 22 -15.286 -10.268 -1.018 133 2HG ARG 22 2HG ARG 22 -14.396 -8.932 -0.316 134 1HD ARG 22 1HD ARG 22 -14.255 -9.041 -2.846 135 2HD ARG 22 2HD ARG 22 -12.693 -9.037 -2.051 136 HE ARG 22 HE ARG 22 -12.325 -11.240 -2.781 137 1HH1 ARG 22 2HH2 ARG 22 -15.748 -10.430 -3.206 138 2HH1 ARG 22 1HH2 ARG 22 -16.097 -11.851 -4.134 139 1HH2 ARG 22 1HH1 ARG 22 -14.343 -13.422 -4.578 140 HA PRO 23 HA PRO 23 -10.759 -13.264 1.802 141 1HB PRO 23 1HB PRO 23 -8.172 -12.460 1.447 142 2HB PRO 23 2HB PRO 23 -9.248 -12.838 0.118 143 1HG PRO 23 1HG PRO 23 -8.350 -10.190 1.078 144 2HG PRO 23 2HG PRO 23 -9.059 -10.615 -0.467 145 1HD PRO 23 1HD PRO 23 -10.371 -9.308 1.723 146 2HD PRO 23 2HD PRO 23 -11.109 -9.835 0.224 147 H GLY 24 H GLY 24 -8.655 -14.157 3.056 148 1HA GLY 24 1HA GLY 24 -8.700 -13.153 5.738 149 2HA GLY 24 2HA GLY 24 -7.577 -14.305 5.041 150 H ALA 25 H ALA 25 -8.430 -10.771 4.861 151 HA ALA 25 HA ALA 25 -5.592 -10.277 4.271 152 1HB ALA 25 1HB ALA 25 -6.675 -9.678 2.302 153 2HB ALA 25 2HB ALA 25 -8.156 -9.167 3.148 154 3HB ALA 25 3HB ALA 25 -6.706 -8.136 3.191 155 H GLN 26 H GLN 26 -4.905 -7.975 4.931 156 HA GLN 26 HA GLN 26 -6.119 -7.408 7.507 157 1HB GLN 26 1HB GLN 26 -3.444 -6.542 6.326 158 2HB GLN 26 2HB GLN 26 -4.021 -6.075 7.914 159 1HG GLN 26 1HG GLN 26 -4.117 -8.455 8.611 160 2HG GLN 26 2HG GLN 26 -3.633 -8.967 7.007 161 1HE2 GLN 26 1HE2 GLN 26 -2.645 -7.830 10.065 162 2HE2 GLN 26 2HE2 GLN 26 -0.936 -7.749 9.800 163 H CYS 27 H CYS 27 -4.975 -5.807 4.458 164 HA CYS 27 HA CYS 27 -6.780 -3.601 5.088 165 1HB CYS 27 1HB CYS 27 -5.010 -2.017 4.277 166 2HB CYS 27 2HB CYS 27 -4.744 -2.730 5.855 167 H GLY 28 H GLY 28 -6.776 -2.087 2.948 168 1HA GLY 28 1HA GLY 28 -6.861 -3.910 0.618 169 2HA GLY 28 2HA GLY 28 -7.973 -2.582 0.891 170 H GLU 29 H GLU 29 -6.253 -0.511 1.749 171 HA GLU 29 HA GLU 29 -4.518 -0.233 -0.574 172 1HB GLU 29 1HB GLU 29 -6.932 1.310 0.108 173 2HB GLU 29 2HB GLU 29 -5.531 2.340 -0.107 174 1HG GLU 29 1HG GLU 29 -6.136 0.157 -2.129 175 2HG GLU 29 2HG GLU 29 -6.990 1.686 -2.207 176 H GLY 30 H GLY 30 -3.074 1.868 -0.274 177 1HA GLY 30 1HA GLY 30 -2.103 3.228 1.566 178 2HA GLY 30 2HA GLY 30 -2.092 1.756 2.517 179 H LEU 31 H LEU 31 0.177 3.520 1.593 180 HA LEU 31 HA LEU 31 1.490 2.365 -0.577 181 1HB LEU 31 1HB LEU 31 2.514 3.940 1.786 182 2HB LEU 31 2HB LEU 31 3.496 3.502 0.403 183 HG LEU 31 HG LEU 31 0.939 5.076 0.089 184 1HD1 LEU 31 1HD1 LEU 31 2.305 7.131 0.090 185 2HD1 LEU 31 2HD1 LEU 31 2.285 6.320 1.674 186 3HD1 LEU 31 3HD1 LEU 31 3.711 6.178 0.618 187 1HD2 LEU 31 1HD2 LEU 31 3.402 4.728 -1.639 188 2HD2 LEU 31 2HD2 LEU 31 1.763 4.109 -1.952 189 3HD2 LEU 31 3HD2 LEU 31 2.073 5.861 -1.981 190 H CYS 32 H CYS 32 1.253 1.452 2.852 191 HA CYS 32 HA CYS 32 3.524 -0.336 2.527 192 1HB CYS 32 1HB CYS 32 3.507 1.168 4.460 193 2HB CYS 32 2HB CYS 32 1.989 0.482 5.003 194 H CYS 33 H CYS 33 0.252 -0.329 1.915 195 HA CYS 33 HA CYS 33 -0.313 -2.923 3.044 196 1HB CYS 33 1HB CYS 33 -2.004 -1.082 2.953 197 2HB CYS 33 2HB CYS 33 -2.012 -1.226 1.206 198 H GLU 34 H GLU 34 1.020 -4.438 1.981 199 HA GLU 34 HA GLU 34 0.695 -4.496 -0.916 200 1HB GLU 34 1HB GLU 34 2.964 -5.230 0.911 201 2HB GLU 34 2HB GLU 34 2.761 -6.194 -0.539 202 1HG GLU 34 1HG GLU 34 4.267 -4.338 -1.045 203 2HG GLU 34 2HG GLU 34 2.768 -4.094 -1.920 204 H GLN 35 H GLN 35 -0.282 -6.275 -1.867 205 HA GLN 35 HA GLN 35 -1.452 -8.097 -2.030 206 1HB GLN 35 1HB GLN 35 0.934 -8.915 -0.973 207 2HB GLN 35 2HB GLN 35 -0.159 -9.534 0.248 208 1HG GLN 35 1HG GLN 35 -0.416 -10.065 -2.750 209 2HG GLN 35 2HG GLN 35 0.274 -11.186 -1.593 210 1HE2 GLN 35 1HE2 GLN 35 -1.052 -11.998 0.119 211 2HE2 GLN 35 2HE2 GLN 35 -2.763 -12.169 -0.082 212 H CYS 36 H CYS 36 -2.467 -5.993 -0.306 213 HA CYS 36 HA CYS 36 -4.237 -5.651 0.945 214 1HB CYS 36 1HB CYS 36 -4.797 -8.609 1.063 215 2HB CYS 36 2HB CYS 36 -5.928 -7.279 1.217 216 H LYS 37 H LYS 37 -1.450 -6.468 1.959 217 HA LYS 37 HA LYS 37 -2.242 -7.081 4.702 218 1HB LYS 37 1HB LYS 37 -0.276 -8.647 3.022 219 2HB LYS 37 2HB LYS 37 -0.211 -8.648 4.774 220 1HG LYS 37 1HG LYS 37 -2.510 -9.507 4.919 221 2HG LYS 37 2HG LYS 37 -2.724 -9.348 3.186 222 1HD LYS 37 1HD LYS 37 -0.893 -11.019 2.811 223 2HD LYS 37 2HD LYS 37 -0.693 -11.185 4.544 224 1HE LYS 37 1HE LYS 37 -3.326 -11.735 3.096 225 2HE LYS 37 2HE LYS 37 -2.145 -12.979 3.457 226 1HZ LYS 37 1HZ LYS 37 -3.982 -12.630 5.160 227 2HZ LYS 37 2HZ LYS 37 -2.472 -12.667 5.770 228 H PHE 38 H PHE 38 -0.408 -6.601 6.261 229 HA PHE 38 HA PHE 38 0.730 -4.081 5.512 230 1HB PHE 38 1HB PHE 38 0.639 -5.929 7.947 231 2HB PHE 38 2HB PHE 38 1.708 -4.541 7.966 232 HD1 PHE 38 HD1 PHE 38 -1.844 -5.201 6.985 233 HD2 PHE 38 HD2 PHE 38 0.881 -2.722 9.093 234 HE1 PHE 38 HE1 PHE 38 -3.747 -3.746 7.734 235 HE2 PHE 38 HE2 PHE 38 -1.023 -1.267 9.841 236 HZ PHE 38 HZ PHE 38 -3.314 -1.796 9.153 237 H SER 39 H SER 39 2.647 -3.856 4.470 238 HA SER 39 HA SER 39 4.292 -6.058 4.032 239 1HB SER 39 1HB SER 39 4.524 -4.501 2.342 240 2HB SER 39 2HB SER 39 4.348 -3.132 3.423 241 HG SER 39 HG SER 39 6.520 -3.291 2.602 242 H ARG 40 H ARG 40 6.811 -5.918 4.542 243 HA ARG 40 HA ARG 40 6.666 -6.334 7.318 244 1HB ARG 40 1HB ARG 40 7.923 -7.775 5.612 245 2HB ARG 40 2HB ARG 40 9.130 -6.509 5.516 246 1HG ARG 40 1HG ARG 40 9.465 -6.715 8.026 247 2HG ARG 40 2HG ARG 40 8.358 -8.074 8.024 248 1HD ARG 40 1HD ARG 40 9.847 -9.300 6.436 249 2HD ARG 40 2HD ARG 40 10.945 -7.933 6.397 250 HE ARG 40 HE ARG 40 10.665 -9.888 8.562 251 1HH1 ARG 40 2HH2 ARG 40 11.667 -6.571 7.827 252 2HH1 ARG 40 1HH2 ARG 40 12.841 -6.512 9.099 253 1HH2 ARG 40 1HH1 ARG 40 13.100 -8.405 10.546 254 H ALA 41 H ALA 41 7.776 -5.237 9.018 255 HA ALA 41 HA ALA 41 8.301 -2.555 8.796 256 1HB ALA 41 1HB ALA 41 9.428 -2.820 10.963 257 2HB ALA 41 2HB ALA 41 7.955 -3.817 10.903 258 3HB ALA 41 3HB ALA 41 9.553 -4.575 10.701 259 H GLY 42 H GLY 42 9.872 -1.379 7.811 260 1HA GLY 42 1HA GLY 42 12.147 -0.825 7.655 261 2HA GLY 42 2HA GLY 42 12.580 -2.521 7.745 262 H LYS 43 H LYS 43 10.048 -2.855 5.782 263 HA LYS 43 HA LYS 43 11.680 -2.967 3.449 264 1HB LYS 43 1HB LYS 43 9.899 -4.625 4.075 265 2HB LYS 43 2HB LYS 43 8.694 -3.405 3.717 266 1HG LYS 43 1HG LYS 43 9.366 -3.288 1.388 267 2HG LYS 43 2HG LYS 43 10.818 -4.222 1.690 268 1HD LYS 43 1HD LYS 43 8.104 -5.427 2.309 269 2HD LYS 43 2HD LYS 43 8.685 -5.404 0.656 270 1HE LYS 43 1HE LYS 43 10.762 -6.601 1.358 271 2HE LYS 43 2HE LYS 43 10.207 -6.604 3.021 272 1HZ LYS 43 1HZ LYS 43 8.829 -7.944 0.756 273 2HZ LYS 43 2HZ LYS 43 9.645 -8.693 1.949 274 H ILE 44 H ILE 44 11.424 -1.770 1.482 275 HA ILE 44 HA ILE 44 11.004 0.979 2.064 276 HB ILE 44 HB ILE 44 11.583 -0.394 -0.562 277 1HG1 ILE 44 1HG1 ILE 44 13.330 -1.063 0.851 278 2HG1 ILE 44 2HG1 ILE 44 13.965 0.322 -0.015 279 1HG2 ILE 44 1HG2 ILE 44 10.808 1.822 -0.978 280 2HG2 ILE 44 2HG2 ILE 44 11.816 2.488 0.328 281 3HG2 ILE 44 3HG2 ILE 44 12.580 1.834 -1.139 282 1HD1 ILE 44 1HD1 ILE 44 13.145 1.750 1.997 283 2HD1 ILE 44 2HD1 ILE 44 12.974 0.200 2.856 284 3HD1 ILE 44 3HD1 ILE 44 14.569 0.714 2.254 285 H CYS 45 H CYS 45 9.133 2.092 1.986 286 HA CYS 45 HA CYS 45 6.899 0.830 0.626 287 1HB CYS 45 1HB CYS 45 5.513 2.457 1.798 288 2HB CYS 45 2HB CYS 45 6.498 1.516 2.899 289 H ARG 46 H ARG 46 9.185 3.552 0.479 290 HA ARG 46 HA ARG 46 7.767 4.544 -1.843 291 1HB ARG 46 1HB ARG 46 7.310 5.790 0.492 292 2HB ARG 46 2HB ARG 46 8.858 6.539 0.156 293 1HG ARG 46 1HG ARG 46 8.073 7.506 -1.903 294 2HG ARG 46 2HG ARG 46 6.658 6.473 -1.945 295 1HD ARG 46 1HD ARG 46 5.941 8.685 -1.220 296 2HD ARG 46 2HD ARG 46 5.813 7.606 0.155 297 HE ARG 46 HE ARG 46 8.392 9.014 -0.050 298 1HH1 ARG 46 2HH2 ARG 46 5.081 9.245 1.185 299 2HH1 ARG 46 1HH2 ARG 46 5.531 10.167 2.579 300 1HH2 ARG 46 1HH1 ARG 46 7.797 10.938 2.780 301 H ILE 47 H ILE 47 9.156 5.739 -3.342 302 HA ILE 47 HA ILE 47 11.991 5.275 -2.885 303 HB ILE 47 HB ILE 47 10.488 6.232 -5.325 304 1HG1 ILE 47 1HG1 ILE 47 10.010 3.875 -4.522 305 2HG1 ILE 47 2HG1 ILE 47 10.592 4.036 -6.167 306 1HG2 ILE 47 1HG2 ILE 47 13.392 5.444 -4.961 307 2HG2 ILE 47 2HG2 ILE 47 12.592 5.727 -6.526 308 3HG2 ILE 47 3HG2 ILE 47 12.758 7.060 -5.357 309 1HD1 ILE 47 1HD1 ILE 47 12.428 3.447 -3.803 310 2HD1 ILE 47 2HD1 ILE 47 11.706 2.185 -4.830 311 3HD1 ILE 47 3HD1 ILE 47 12.840 3.364 -5.532 312 HA PRO 48 HA PRO 48 12.586 9.512 -1.920 313 1HB PRO 48 1HB PRO 48 15.313 9.452 -1.742 314 2HB PRO 48 2HB PRO 48 14.257 9.053 -0.402 315 1HG PRO 48 1HG PRO 48 15.837 7.239 -2.119 316 2HG PRO 48 2HG PRO 48 15.131 6.924 -0.547 317 1HD PRO 48 1HD PRO 48 14.131 6.039 -3.086 318 2HD PRO 48 2HD PRO 48 13.365 5.823 -1.525 319 H ARG 49 H ARG 49 12.605 11.316 -3.146 320 HA ARG 49 HA ARG 49 13.691 11.025 -5.757 321 1HB ARG 49 1HB ARG 49 11.672 12.446 -5.250 322 2HB ARG 49 2HB ARG 49 12.679 13.520 -4.299 323 1HG ARG 49 1HG ARG 49 14.034 14.081 -6.290 324 2HG ARG 49 2HG ARG 49 13.145 12.924 -7.258 325 1HD ARG 49 1HD ARG 49 11.041 14.219 -6.904 326 2HD ARG 49 2HD ARG 49 11.904 15.362 -5.892 327 HE ARG 49 HE ARG 49 11.994 15.204 -8.814 328 1HH1 ARG 49 2HH2 ARG 49 13.765 16.295 -5.947 329 2HH1 ARG 49 1HH2 ARG 49 14.616 17.542 -6.793 330 1HH2 ARG 49 1HH1 ARG 49 14.245 17.829 -9.144 331 H GLY 50 H GLY 50 15.963 10.648 -5.478 332 1HA GLY 50 1HA GLY 50 18.097 11.377 -5.504 333 2HA GLY 50 2HA GLY 50 17.519 13.020 -5.309 334 H ASP 51 H ASP 51 16.924 13.764 -3.020 335 HA ASP 51 HA ASP 51 19.349 12.901 -1.698 336 1HB ASP 51 1HB ASP 51 19.242 15.190 -0.639 337 2HB ASP 51 2HB ASP 51 19.349 15.225 -2.388 338 H MET 52 H MET 52 16.111 12.288 -1.473 339 HA MET 52 HA MET 52 15.758 12.887 1.308 340 1HB MET 52 1HB MET 52 14.091 11.726 -0.950 341 2HB MET 52 2HB MET 52 13.552 11.462 0.696 342 1HG MET 52 1HG MET 52 14.047 14.131 0.858 343 2HG MET 52 2HG MET 52 13.717 14.030 -0.860 344 1HE MET 52 1HE MET 52 11.611 13.175 -1.922 345 2HE MET 52 2HE MET 52 11.594 11.613 -1.068 346 3HE MET 52 3HE MET 52 10.141 12.641 -1.072 347 HA PRO 53 HA PRO 53 16.476 8.736 2.681 348 1HB PRO 53 1HB PRO 53 14.788 8.562 4.823 349 2HB PRO 53 2HB PRO 53 16.380 9.289 4.914 350 1HG PRO 53 1HG PRO 53 13.738 10.614 4.861 351 2HG PRO 53 2HG PRO 53 15.284 11.266 5.371 352 1HD PRO 53 1HD PRO 53 13.933 11.786 2.894 353 2HD PRO 53 2HD PRO 53 15.530 12.343 3.355 354 H ASP 54 H ASP 54 15.843 6.643 2.282 355 HA ASP 54 HA ASP 54 13.471 6.371 0.828 356 1HB ASP 54 1HB ASP 54 13.930 3.860 1.253 357 2HB ASP 54 2HB ASP 54 15.162 4.760 0.390 358 H ASP 55 H ASP 55 11.377 6.115 1.641 359 HA ASP 55 HA ASP 55 11.089 6.156 4.464 360 1HB ASP 55 1HB ASP 55 9.650 7.434 2.794 361 2HB ASP 55 2HB ASP 55 8.950 5.906 2.299 362 H ARG 56 H ARG 56 9.950 4.477 5.736 363 HA ARG 56 HA ARG 56 10.167 1.907 4.391 364 1HB ARG 56 1HB ARG 56 11.383 2.789 7.047 365 2HB ARG 56 2HB ARG 56 11.175 1.095 6.650 366 1HG ARG 56 1HG ARG 56 12.668 1.232 4.770 367 2HG ARG 56 2HG ARG 56 12.612 2.984 4.748 368 1HD ARG 56 1HD ARG 56 13.786 3.053 6.959 369 2HD ARG 56 2HD ARG 56 13.833 1.302 6.991 370 HE ARG 56 HE ARG 56 14.989 2.090 4.529 371 1HH1 ARG 56 2HH2 ARG 56 15.704 2.314 7.991 372 2HH1 ARG 56 1HH2 ARG 56 17.410 2.500 7.755 373 1HH2 ARG 56 1HH1 ARG 56 18.293 2.490 5.527 374 H CYS 57 H CYS 57 8.800 0.204 5.273 375 HA CYS 57 HA CYS 57 6.404 1.087 6.418 376 1HB CYS 57 1HB CYS 57 7.619 -1.590 5.837 377 2HB CYS 57 2HB CYS 57 6.182 -1.501 6.837 378 H THR 58 H THR 58 5.736 1.158 8.601 379 HA THR 58 HA THR 58 7.650 0.581 10.665 380 HB THR 58 HB THR 58 5.303 0.978 11.962 381 HG1 THR 58 HG1 THR 58 3.883 2.074 10.511 382 1HG2 THR 58 1HG2 THR 58 5.636 3.442 11.735 383 2HG2 THR 58 2HG2 THR 58 7.195 2.621 11.989 384 3HG2 THR 58 3HG2 THR 58 6.732 3.165 10.359 385 H GLY 59 H GLY 59 5.125 -1.170 8.928 386 1HA GLY 59 1HA GLY 59 4.603 -3.390 9.077 387 2HA GLY 59 2HA GLY 59 5.653 -3.563 10.470 388 H GLN 60 H GLN 60 3.713 -0.792 10.903 389 HA GLN 60 HA GLN 60 1.562 -2.362 12.073 390 1HB GLN 60 1HB GLN 60 3.212 -0.194 13.412 391 2HB GLN 60 2HB GLN 60 1.582 -0.544 13.953 392 1HG GLN 60 1HG GLN 60 3.747 -2.680 13.694 393 2HG GLN 60 2HG GLN 60 3.436 -1.807 15.181 394 1HE2 GLN 60 1HE2 GLN 60 2.518 -4.354 13.126 395 2HE2 GLN 60 2HE2 GLN 60 1.126 -4.928 13.981 396 H SER 61 H SER 61 2.047 -0.682 9.541 397 HA SER 61 HA SER 61 -0.236 1.049 9.903 398 1HB SER 61 1HB SER 61 2.239 2.141 8.532 399 2HB SER 61 2HB SER 61 0.839 3.023 9.107 400 HG SER 61 HG SER 61 1.487 2.525 11.306 401 H ALA 62 H ALA 62 -1.496 1.223 8.008 402 HA ALA 62 HA ALA 62 -0.802 -0.633 5.922 403 1HB ALA 62 1HB ALA 62 -3.061 -0.046 5.081 404 2HB ALA 62 2HB ALA 62 -3.092 -0.492 6.805 405 3HB ALA 62 3HB ALA 62 -3.185 1.220 6.325 406 H ASP 63 H ASP 63 -1.234 2.945 6.316 407 HA ASP 63 HA ASP 63 0.169 3.259 3.808 408 1HB ASP 63 1HB ASP 63 -1.808 4.733 4.512 409 2HB ASP 63 2HB ASP 63 -0.781 5.402 5.763 410 H CYS 64 H CYS 64 2.135 4.804 3.849 411 HA CYS 64 HA CYS 64 3.838 3.959 5.998 412 1HB CYS 64 1HB CYS 64 4.243 4.373 3.336 413 2HB CYS 64 2HB CYS 64 4.876 5.867 3.998 414 HA PRO 65 HA PRO 65 3.595 7.860 8.060 415 1HB PRO 65 1HB PRO 65 5.779 7.631 9.687 416 2HB PRO 65 2HB PRO 65 4.211 6.958 10.087 417 1HG PRO 65 1HG PRO 65 6.644 5.561 9.157 418 2HG PRO 65 2HG PRO 65 5.232 4.896 9.954 419 1HD PRO 65 1HD PRO 65 5.866 4.721 7.162 420 2HD PRO 65 2HD PRO 65 4.402 4.158 7.942 421 H ARG 66 H ARG 66 7.067 7.288 7.856 422 HA ARG 66 HA ARG 66 7.366 9.421 6.030 423 1HB ARG 66 1HB ARG 66 6.768 10.675 8.130 424 2HB ARG 66 2HB ARG 66 8.115 9.918 8.956 425 1HG ARG 66 1HG ARG 66 9.292 11.758 8.278 426 2HG ARG 66 2HG ARG 66 9.402 10.923 6.741 427 1HD ARG 66 1HD ARG 66 7.059 12.756 7.412 428 2HD ARG 66 2HD ARG 66 8.534 13.368 6.693 429 HE ARG 66 HE ARG 66 7.904 11.273 5.023 430 1HH1 ARG 66 2HH2 ARG 66 6.259 14.234 6.036 431 2HH1 ARG 66 1HH2 ARG 66 5.086 14.174 4.763 432 1HH2 ARG 66 1HH1 ARG 66 5.227 12.426 3.127 433 H TYR 67 H TYR 67 9.089 8.049 8.951 434 HA TYR 67 HA TYR 67 10.636 6.389 7.188 435 1HB TYR 67 1HB TYR 67 11.833 8.653 7.313 436 2HB TYR 67 2HB TYR 67 11.863 8.511 9.059 437 HD1 TYR 67 HD1 TYR 67 13.536 7.213 10.172 438 HD2 TYR 67 HD2 TYR 67 13.184 7.050 5.912 439 HE1 TYR 67 HE1 TYR 67 15.760 5.990 10.027 440 HE2 TYR 67 HE2 TYR 67 15.409 5.828 5.782 441 HH TYR 67 HH TYR 67 17.041 4.945 6.881 442 H HIS 68 H HIS 68 8.644 6.347 9.625 443 HA HIS 68 HA HIS 68 9.930 4.843 11.556 444 1HB HIS 68 1HB HIS 68 11.495 6.624 11.866 445 2HB HIS 68 2HB HIS 68 10.225 7.830 11.915 446 HD1 HIS 68 HD1 HIS 68 11.042 4.656 13.932 447 HD2 HIS 68 HD2 HIS 68 9.722 8.601 14.473 448 HE1 HIS 68 HE1 HIS 68 10.755 4.976 16.448 Start of MODEL 14 1 1H GLY 1 1H GLY 1 -25.330 4.765 8.146 2 2H GLY 1 2H GLY 1 -24.617 3.460 8.874 3 3H GLY 1 3H GLY 1 -24.621 4.932 9.633 4 1HA GLY 1 1HA GLY 1 -23.444 5.637 7.419 5 2HA GLY 1 2HA GLY 1 -22.580 5.111 8.849 6 H LYS 2 H LYS 2 -21.502 4.814 6.223 7 HA LYS 2 HA LYS 2 -20.951 1.995 6.513 8 1HB LYS 2 1HB LYS 2 -21.281 1.420 4.205 9 2HB LYS 2 2HB LYS 2 -22.782 2.063 4.841 10 1HG LYS 2 1HG LYS 2 -22.758 3.431 3.014 11 2HG LYS 2 2HG LYS 2 -21.579 4.371 3.910 12 1HD LYS 2 1HD LYS 2 -20.455 4.002 1.879 13 2HD LYS 2 2HD LYS 2 -19.806 2.721 2.884 14 1HE LYS 2 1HE LYS 2 -21.604 1.173 1.948 15 2HE LYS 2 2HE LYS 2 -22.067 2.454 0.847 16 1HZ LYS 2 1HZ LYS 2 -19.383 1.186 0.969 17 2HZ LYS 2 2HZ LYS 2 -20.478 0.986 -0.218 18 H GLU 3 H GLU 3 -18.829 1.441 5.787 19 HA GLU 3 HA GLU 3 -17.312 3.701 4.757 20 1HB GLU 3 1HB GLU 3 -16.899 2.228 7.295 21 2HB GLU 3 2HB GLU 3 -15.453 2.339 6.311 22 1HG GLU 3 1HG GLU 3 -17.201 4.752 6.970 23 2HG GLU 3 2HG GLU 3 -15.829 4.273 7.950 24 H CYS 4 H CYS 4 -15.006 2.812 3.990 25 HA CYS 4 HA CYS 4 -15.422 0.160 2.822 26 1HB CYS 4 1HB CYS 4 -14.286 2.585 1.414 27 2HB CYS 4 2HB CYS 4 -14.274 0.953 0.776 28 H ASP 5 H ASP 5 -13.624 -1.199 3.040 29 HA ASP 5 HA ASP 5 -11.420 -0.205 4.526 30 1HB ASP 5 1HB ASP 5 -12.162 -2.861 3.260 31 2HB ASP 5 2HB ASP 5 -10.541 -2.620 3.878 32 H CYS 6 H CYS 6 -12.354 -0.540 1.169 33 HA CYS 6 HA CYS 6 -9.591 0.039 0.385 34 1HB CYS 6 1HB CYS 6 -11.808 -1.022 -1.377 35 2HB CYS 6 2HB CYS 6 -10.139 -0.752 -1.837 36 H SER 7 H SER 7 -9.536 1.614 -1.592 37 HA SER 7 HA SER 7 -11.504 3.680 -1.147 38 1HB SER 7 1HB SER 7 -9.016 3.689 -2.915 39 2HB SER 7 2HB SER 7 -10.012 5.083 -2.546 40 HG SER 7 HG SER 7 -8.627 3.504 -0.549 41 H SER 8 H SER 8 -10.673 1.088 -3.352 42 HA SER 8 HA SER 8 -12.382 2.286 -5.386 43 1HB SER 8 1HB SER 8 -10.497 -0.034 -5.889 44 2HB SER 8 2HB SER 8 -11.158 1.105 -7.047 45 HG SER 8 HG SER 8 -9.204 1.694 -4.989 46 HA PRO 9 HA PRO 9 -15.054 -1.176 -4.790 47 1HB PRO 9 1HB PRO 9 -16.583 -0.946 -7.044 48 2HB PRO 9 2HB PRO 9 -16.895 -0.037 -5.578 49 1HG PRO 9 1HG PRO 9 -15.703 0.894 -8.118 50 2HG PRO 9 2HG PRO 9 -16.405 1.842 -6.821 51 1HD PRO 9 1HD PRO 9 -13.611 1.486 -7.369 52 2HD PRO 9 2HD PRO 9 -14.313 2.336 -6.006 53 H GLU 10 H GLU 10 -12.981 -0.753 -7.472 54 HA GLU 10 HA GLU 10 -13.569 -3.361 -8.483 55 1HB GLU 10 1HB GLU 10 -11.500 -1.267 -9.275 56 2HB GLU 10 2HB GLU 10 -11.702 -2.792 -10.113 57 1HG GLU 10 1HG GLU 10 -14.077 -2.218 -10.615 58 2HG GLU 10 2HG GLU 10 -13.906 -0.706 -9.745 59 H ASN 11 H ASN 11 -11.792 -2.160 -5.886 60 HA ASN 11 HA ASN 11 -9.385 -3.487 -6.133 61 1HB ASN 11 1HB ASN 11 -10.054 -1.696 -4.410 62 2HB ASN 11 2HB ASN 11 -10.908 -2.948 -3.532 63 1HD2 ASN 11 1HD2 ASN 11 -8.167 -1.245 -3.599 64 2HD2 ASN 11 2HD2 ASN 11 -7.037 -2.342 -2.876 65 HA PRO 12 HA PRO 12 -11.022 -7.510 -5.708 66 1HB PRO 12 1HB PRO 12 -8.707 -8.949 -5.889 67 2HB PRO 12 2HB PRO 12 -9.556 -8.322 -7.286 68 1HG PRO 12 1HG PRO 12 -7.069 -7.334 -6.034 69 2HG PRO 12 2HG PRO 12 -7.695 -7.007 -7.638 70 1HD PRO 12 1HD PRO 12 -7.771 -5.246 -5.374 71 2HD PRO 12 2HD PRO 12 -8.498 -4.968 -6.944 72 H CYS 13 H CYS 13 -8.909 -6.121 -3.461 73 HA CYS 13 HA CYS 13 -8.940 -8.241 -1.612 74 1HB CYS 13 1HB CYS 13 -8.667 -5.284 -1.045 75 2HB CYS 13 2HB CYS 13 -8.190 -6.604 0.003 76 H CYS 14 H CYS 14 -11.194 -5.676 -2.594 77 HA CYS 14 HA CYS 14 -12.790 -6.167 -0.198 78 1HB CYS 14 1HB CYS 14 -12.536 -3.816 -2.051 79 2HB CYS 14 2HB CYS 14 -13.978 -4.025 -1.079 80 H ASP 15 H ASP 15 -14.907 -7.057 -0.446 81 HA ASP 15 HA ASP 15 -15.957 -7.749 -2.910 82 1HB ASP 15 1HB ASP 15 -16.872 -8.588 -0.789 83 2HB ASP 15 2HB ASP 15 -17.298 -6.966 -0.282 84 H ALA 16 H ALA 16 -17.166 -6.530 -4.440 85 HA ALA 16 HA ALA 16 -16.750 -3.745 -4.400 86 1HB ALA 16 1HB ALA 16 -18.524 -5.496 -6.151 87 2HB ALA 16 2HB ALA 16 -18.050 -3.818 -6.508 88 3HB ALA 16 3HB ALA 16 -16.816 -5.100 -6.455 89 H ALA 17 H ALA 17 -19.409 -5.887 -3.393 90 HA ALA 17 HA ALA 17 -21.397 -3.858 -3.506 91 1HB ALA 17 1HB ALA 17 -21.916 -6.243 -3.773 92 2HB ALA 17 2HB ALA 17 -21.315 -6.574 -2.130 93 3HB ALA 17 3HB ALA 17 -22.773 -5.580 -2.361 94 H THR 18 H THR 18 -19.683 -5.552 -0.775 95 HA THR 18 HA THR 18 -20.920 -3.673 1.063 96 HB THR 18 HB THR 18 -19.770 -5.293 2.724 97 HG1 THR 18 HG1 THR 18 -18.333 -6.596 1.665 98 1HG2 THR 18 1HG2 THR 18 -21.537 -6.600 0.588 99 2HG2 THR 18 2HG2 THR 18 -21.284 -7.188 2.249 100 3HG2 THR 18 3HG2 THR 18 -22.159 -5.664 1.969 101 H CYS 19 H CYS 19 -17.963 -3.997 -0.718 102 HA CYS 19 HA CYS 19 -16.474 -2.399 -1.014 103 1HB CYS 19 1HB CYS 19 -18.483 -0.918 -0.116 104 2HB CYS 19 2HB CYS 19 -17.420 -0.709 1.261 105 H LYS 20 H LYS 20 -16.358 -4.708 0.964 106 HA LYS 20 HA LYS 20 -14.369 -3.636 2.820 107 1HB LYS 20 1HB LYS 20 -16.964 -4.005 3.612 108 2HB LYS 20 2HB LYS 20 -16.271 -5.567 3.997 109 1HG LYS 20 1HG LYS 20 -15.622 -4.520 5.934 110 2HG LYS 20 2HG LYS 20 -14.282 -3.957 4.953 111 1HD LYS 20 1HD LYS 20 -15.057 -1.935 5.841 112 2HD LYS 20 2HD LYS 20 -15.912 -1.973 4.312 113 1HE LYS 20 1HE LYS 20 -17.896 -3.015 5.487 114 2HE LYS 20 2HE LYS 20 -17.041 -2.864 7.010 115 1HZ LYS 20 1HZ LYS 20 -16.938 -0.434 6.610 116 2HZ LYS 20 2HZ LYS 20 -17.803 -0.601 5.240 117 H LEU 21 H LEU 21 -13.113 -5.455 3.897 118 HA LEU 21 HA LEU 21 -12.055 -6.947 1.778 119 1HB LEU 21 1HB LEU 21 -11.588 -7.230 4.750 120 2HB LEU 21 2HB LEU 21 -10.575 -7.887 3.480 121 HG LEU 21 HG LEU 21 -11.092 -4.923 3.652 122 1HD1 LEU 21 1HD1 LEU 21 -8.902 -6.409 5.128 123 2HD1 LEU 21 2HD1 LEU 21 -9.118 -4.645 5.039 124 3HD1 LEU 21 3HD1 LEU 21 -10.326 -5.649 5.877 125 1HD2 LEU 21 1HD2 LEU 21 -10.078 -5.835 1.599 126 2HD2 LEU 21 2HD2 LEU 21 -8.975 -4.751 2.480 127 3HD2 LEU 21 3HD2 LEU 21 -8.750 -6.514 2.571 128 H ARG 22 H ARG 22 -12.732 -8.848 0.890 129 HA ARG 22 HA ARG 22 -14.448 -10.571 2.316 130 1HB ARG 22 1HB ARG 22 -12.671 -11.283 -0.064 131 2HB ARG 22 2HB ARG 22 -14.148 -12.090 0.421 132 1HG ARG 22 1HG ARG 22 -15.400 -10.638 -0.790 133 2HG ARG 22 2HG ARG 22 -14.722 -9.271 0.074 134 1HD ARG 22 1HD ARG 22 -14.309 -9.182 -2.415 135 2HD ARG 22 2HD ARG 22 -12.836 -9.127 -1.469 136 HE ARG 22 HE ARG 22 -12.222 -11.222 -2.329 137 1HH1 ARG 22 2HH2 ARG 22 -15.647 -10.641 -3.023 138 2HH1 ARG 22 1HH2 ARG 22 -15.814 -12.053 -4.013 139 1HH2 ARG 22 1HH1 ARG 22 -13.916 -13.475 -4.358 140 HA PRO 23 HA PRO 23 -10.814 -13.388 2.082 141 1HB PRO 23 1HB PRO 23 -8.267 -12.613 1.465 142 2HB PRO 23 2HB PRO 23 -9.455 -13.052 0.254 143 1HG PRO 23 1HG PRO 23 -8.476 -10.364 1.000 144 2HG PRO 23 2HG PRO 23 -9.317 -10.862 -0.456 145 1HD PRO 23 1HD PRO 23 -10.434 -9.441 1.772 146 2HD PRO 23 2HD PRO 23 -11.300 -10.040 0.371 147 H GLY 24 H GLY 24 -8.575 -14.198 3.167 148 1HA GLY 24 1HA GLY 24 -8.487 -13.243 5.844 149 2HA GLY 24 2HA GLY 24 -7.319 -14.271 5.038 150 H ALA 25 H ALA 25 -8.469 -10.814 5.041 151 HA ALA 25 HA ALA 25 -5.713 -10.063 4.338 152 1HB ALA 25 1HB ALA 25 -8.370 -9.272 3.140 153 2HB ALA 25 2HB ALA 25 -6.991 -8.149 3.078 154 3HB ALA 25 3HB ALA 25 -6.866 -9.757 2.323 155 H GLN 26 H GLN 26 -5.110 -7.848 5.024 156 HA GLN 26 HA GLN 26 -6.511 -7.248 7.503 157 1HB GLN 26 1HB GLN 26 -3.634 -6.942 6.613 158 2HB GLN 26 2HB GLN 26 -4.246 -5.951 7.922 159 1HG GLN 26 1HG GLN 26 -4.661 -8.962 7.941 160 2HG GLN 26 2HG GLN 26 -3.151 -8.269 8.495 161 1HE2 GLN 26 1HE2 GLN 26 -3.289 -6.534 10.125 162 2HE2 GLN 26 2HE2 GLN 26 -4.486 -6.644 11.371 163 H CYS 27 H CYS 27 -5.389 -5.959 4.384 164 HA CYS 27 HA CYS 27 -6.928 -3.559 4.890 165 1HB CYS 27 1HB CYS 27 -5.079 -2.113 4.049 166 2HB CYS 27 2HB CYS 27 -4.835 -2.780 5.652 167 H GLY 28 H GLY 28 -6.918 -2.227 2.674 168 1HA GLY 28 1HA GLY 28 -6.807 -4.145 0.424 169 2HA GLY 28 2HA GLY 28 -7.919 -2.796 0.543 170 H GLU 29 H GLU 29 -6.266 -0.693 1.434 171 HA GLU 29 HA GLU 29 -4.390 -0.509 -0.781 172 1HB GLU 29 1HB GLU 29 -6.612 1.469 -0.118 173 2HB GLU 29 2HB GLU 29 -5.295 1.826 -1.217 174 1HG GLU 29 1HG GLU 29 -5.981 -0.324 -2.498 175 2HG GLU 29 2HG GLU 29 -7.441 -0.314 -1.528 176 H GLY 30 H GLY 30 -3.072 1.684 -0.552 177 1HA GLY 30 1HA GLY 30 -2.234 3.173 1.253 178 2HA GLY 30 2HA GLY 30 -2.263 1.764 2.294 179 H LEU 31 H LEU 31 0.052 3.470 1.474 180 HA LEU 31 HA LEU 31 1.513 2.336 -0.585 181 1HB LEU 31 1HB LEU 31 2.113 4.032 1.790 182 2HB LEU 31 2HB LEU 31 3.460 3.298 0.944 183 HG LEU 31 HG LEU 31 2.936 5.620 0.223 184 1HD1 LEU 31 1HD1 LEU 31 2.555 3.616 -2.013 185 2HD1 LEU 31 2HD1 LEU 31 3.268 5.244 -2.113 186 3HD1 LEU 31 3HD1 LEU 31 4.114 3.954 -1.224 187 1HD2 LEU 31 1HD2 LEU 31 0.484 5.490 0.461 188 2HD2 LEU 31 2HD2 LEU 31 0.986 6.089 -1.139 189 3HD2 LEU 31 3HD2 LEU 31 0.418 4.412 -0.954 190 H CYS 32 H CYS 32 1.143 1.390 2.851 191 HA CYS 32 HA CYS 32 3.326 -0.506 2.498 192 1HB CYS 32 1HB CYS 32 2.035 0.743 4.911 193 2HB CYS 32 2HB CYS 32 2.989 -0.720 5.057 194 H CYS 33 H CYS 33 0.284 -0.542 1.608 195 HA CYS 33 HA CYS 33 -0.386 -3.070 2.902 196 1HB CYS 33 1HB CYS 33 -2.091 -1.249 2.825 197 2HB CYS 33 2HB CYS 33 -2.089 -1.364 1.077 198 H GLU 34 H GLU 34 0.457 -4.838 1.844 199 HA GLU 34 HA GLU 34 0.129 -4.831 -1.045 200 1HB GLU 34 1HB GLU 34 2.607 -5.650 0.515 201 2HB GLU 34 2HB GLU 34 2.306 -6.234 -1.110 202 1HG GLU 34 1HG GLU 34 2.374 -3.275 -0.355 203 2HG GLU 34 2HG GLU 34 3.750 -4.148 -1.000 204 H GLN 35 H GLN 35 -0.453 -6.882 -1.955 205 HA GLN 35 HA GLN 35 -1.650 -8.694 -1.945 206 1HB GLN 35 1HB GLN 35 0.036 -9.506 0.465 207 2HB GLN 35 2HB GLN 35 -0.886 -10.599 -0.546 208 1HG GLN 35 1HG GLN 35 0.483 -9.880 -2.534 209 2HG GLN 35 2HG GLN 35 1.429 -8.842 -1.487 210 1HE2 GLN 35 1HE2 GLN 35 2.567 -9.819 0.315 211 2HE2 GLN 35 2HE2 GLN 35 3.205 -11.424 0.172 212 H CYS 36 H CYS 36 -2.668 -6.395 -0.430 213 HA CYS 36 HA CYS 36 -4.466 -5.914 0.732 214 1HB CYS 36 1HB CYS 36 -5.123 -8.854 0.916 215 2HB CYS 36 2HB CYS 36 -6.222 -7.495 1.048 216 H LYS 37 H LYS 37 -1.772 -6.758 1.929 217 HA LYS 37 HA LYS 37 -2.726 -7.116 4.663 218 1HB LYS 37 1HB LYS 37 -0.787 -8.916 3.211 219 2HB LYS 37 2HB LYS 37 -0.732 -8.735 4.953 220 1HG LYS 37 1HG LYS 37 -3.135 -9.405 5.104 221 2HG LYS 37 2HG LYS 37 -3.204 -9.570 3.360 222 1HD LYS 37 1HD LYS 37 -2.815 -11.787 4.069 223 2HD LYS 37 2HD LYS 37 -1.209 -11.241 3.630 224 1HE LYS 37 1HE LYS 37 -0.713 -10.713 6.012 225 2HE LYS 37 2HE LYS 37 -2.336 -11.187 6.472 226 1HZ LYS 37 1HZ LYS 37 -0.311 -12.993 5.259 227 2HZ LYS 37 2HZ LYS 37 -0.794 -13.018 6.814 228 H PHE 38 H PHE 38 -0.879 -6.642 6.259 229 HA PHE 38 HA PHE 38 0.242 -4.148 5.469 230 1HB PHE 38 1HB PHE 38 0.219 -6.000 7.896 231 2HB PHE 38 2HB PHE 38 1.320 -4.637 7.892 232 HD1 PHE 38 HD1 PHE 38 -2.246 -5.090 6.855 233 HD2 PHE 38 HD2 PHE 38 0.542 -2.925 9.210 234 HE1 PHE 38 HE1 PHE 38 -4.093 -3.596 7.667 235 HE2 PHE 38 HE2 PHE 38 -1.304 -1.431 10.022 236 HZ PHE 38 HZ PHE 38 -3.599 -1.785 9.241 237 H SER 39 H SER 39 2.375 -3.610 5.004 238 HA SER 39 HA SER 39 3.967 -5.730 4.071 239 1HB SER 39 1HB SER 39 4.376 -3.847 2.810 240 2HB SER 39 2HB SER 39 4.099 -2.753 4.150 241 HG SER 39 HG SER 39 6.485 -4.243 3.520 242 H ARG 40 H ARG 40 6.348 -5.992 4.749 243 HA ARG 40 HA ARG 40 6.420 -6.309 7.557 244 1HB ARG 40 1HB ARG 40 8.581 -7.378 7.171 245 2HB ARG 40 2HB ARG 40 7.494 -7.894 5.896 246 1HG ARG 40 1HG ARG 40 8.445 -6.015 4.443 247 2HG ARG 40 2HG ARG 40 9.633 -5.724 5.698 248 1HD ARG 40 1HD ARG 40 10.421 -8.102 5.491 249 2HD ARG 40 2HD ARG 40 9.248 -8.372 4.217 250 HE ARG 40 HE ARG 40 10.810 -6.076 3.526 251 1HH1 ARG 40 2HH2 ARG 40 11.197 -9.581 3.873 252 2HH1 ARG 40 1HH2 ARG 40 12.450 -9.686 2.680 253 1HH2 ARG 40 1HH1 ARG 40 13.175 -7.693 1.562 254 H ALA 41 H ALA 41 8.325 -5.466 8.906 255 HA ALA 41 HA ALA 41 8.433 -2.657 8.649 256 1HB ALA 41 1HB ALA 41 10.088 -4.532 10.387 257 2HB ALA 41 2HB ALA 41 9.819 -2.793 10.655 258 3HB ALA 41 3HB ALA 41 8.461 -3.935 10.794 259 H GLY 42 H GLY 42 9.849 -1.376 7.526 260 1HA GLY 42 1HA GLY 42 12.086 -0.700 7.313 261 2HA GLY 42 2HA GLY 42 12.605 -2.373 7.301 262 H LYS 43 H LYS 43 9.958 -2.633 5.420 263 HA LYS 43 HA LYS 43 11.425 -2.641 3.004 264 1HB LYS 43 1HB LYS 43 9.475 -4.133 3.651 265 2HB LYS 43 2HB LYS 43 8.418 -2.771 3.337 266 1HG LYS 43 1HG LYS 43 9.265 -2.622 1.003 267 2HG LYS 43 2HG LYS 43 10.384 -3.935 1.307 268 1HD LYS 43 1HD LYS 43 8.676 -5.205 0.425 269 2HD LYS 43 2HD LYS 43 8.098 -5.175 2.080 270 1HE LYS 43 1HE LYS 43 6.739 -3.103 1.504 271 2HE LYS 43 2HE LYS 43 7.235 -3.292 -0.166 272 1HZ LYS 43 1HZ LYS 43 6.173 -5.474 -0.195 273 2HZ LYS 43 2HZ LYS 43 5.765 -5.363 1.377 274 H ILE 44 H ILE 44 11.307 -1.238 1.199 275 HA ILE 44 HA ILE 44 11.024 1.481 2.003 276 HB ILE 44 HB ILE 44 11.631 0.287 -0.704 277 1HG1 ILE 44 1HG1 ILE 44 13.297 -0.558 0.714 278 2HG1 ILE 44 2HG1 ILE 44 14.019 0.851 -0.034 279 1HG2 ILE 44 1HG2 ILE 44 11.951 3.083 0.408 280 2HG2 ILE 44 2HG2 ILE 44 12.737 2.507 -1.081 281 3HG2 ILE 44 3HG2 ILE 44 10.961 2.560 -0.976 282 1HD1 ILE 44 1HD1 ILE 44 14.563 1.045 2.281 283 2HD1 ILE 44 2HD1 ILE 44 13.213 2.179 2.042 284 3HD1 ILE 44 3HD1 ILE 44 12.918 0.590 2.788 285 H CYS 45 H CYS 45 9.237 2.728 1.909 286 HA CYS 45 HA CYS 45 6.942 1.633 0.524 287 1HB CYS 45 1HB CYS 45 5.621 3.136 1.760 288 2HB CYS 45 2HB CYS 45 6.802 2.477 2.875 289 H ARG 46 H ARG 46 9.336 4.291 0.417 290 HA ARG 46 HA ARG 46 8.155 5.194 -2.049 291 1HB ARG 46 1HB ARG 46 7.185 6.486 0.011 292 2HB ARG 46 2HB ARG 46 8.774 7.209 0.154 293 1HG ARG 46 1HG ARG 46 8.626 8.159 -2.096 294 2HG ARG 46 2HG ARG 46 7.153 7.271 -2.431 295 1HD ARG 46 1HD ARG 46 7.422 9.380 -0.234 296 2HD ARG 46 2HD ARG 46 6.752 9.692 -1.823 297 HE ARG 46 HE ARG 46 4.925 8.105 -1.301 298 1HH1 ARG 46 2HH2 ARG 46 7.088 8.364 1.452 299 2HH1 ARG 46 1HH2 ARG 46 5.822 8.522 2.623 300 1HH2 ARG 46 1HH1 ARG 46 3.548 8.199 1.902 301 H ILE 47 H ILE 47 9.700 6.222 -3.439 302 HA ILE 47 HA ILE 47 12.428 5.702 -2.660 303 HB ILE 47 HB ILE 47 11.309 6.745 -5.262 304 1HG1 ILE 47 1HG1 ILE 47 10.239 4.659 -4.878 305 2HG1 ILE 47 2HG1 ILE 47 11.537 4.365 -6.018 306 1HG2 ILE 47 1HG2 ILE 47 13.705 7.167 -4.953 307 2HG2 ILE 47 2HG2 ILE 47 13.968 5.439 -4.624 308 3HG2 ILE 47 3HG2 ILE 47 13.404 5.964 -6.229 309 1HD1 ILE 47 1HD1 ILE 47 11.512 3.735 -3.038 310 2HD1 ILE 47 2HD1 ILE 47 11.656 2.593 -4.396 311 3HD1 ILE 47 3HD1 ILE 47 13.000 3.696 -4.014 312 HA PRO 48 HA PRO 48 13.248 9.889 -1.706 313 1HB PRO 48 1HB PRO 48 15.957 9.690 -1.412 314 2HB PRO 48 2HB PRO 48 14.825 9.323 -0.126 315 1HG PRO 48 1HG PRO 48 16.390 7.460 -1.805 316 2HG PRO 48 2HG PRO 48 15.600 7.155 -0.271 317 1HD PRO 48 1HD PRO 48 14.672 6.361 -2.866 318 2HD PRO 48 2HD PRO 48 13.827 6.160 -1.344 319 H ARG 49 H ARG 49 13.451 11.725 -2.879 320 HA ARG 49 HA ARG 49 14.556 11.455 -5.464 321 1HB ARG 49 1HB ARG 49 12.748 13.109 -4.850 322 2HB ARG 49 2HB ARG 49 13.904 13.983 -3.865 323 1HG ARG 49 1HG ARG 49 15.321 14.404 -5.871 324 2HG ARG 49 2HG ARG 49 14.203 13.493 -6.866 325 1HD ARG 49 1HD ARG 49 12.381 15.121 -6.316 326 2HD ARG 49 2HD ARG 49 13.493 16.029 -5.311 327 HE ARG 49 HE ARG 49 14.676 15.744 -7.895 328 1HH1 ARG 49 2HH2 ARG 49 11.948 17.404 -6.360 329 2HH1 ARG 49 1HH2 ARG 49 11.930 18.701 -7.509 330 1HH2 ARG 49 1HH1 ARG 49 13.530 18.709 -9.295 331 H GLY 50 H GLY 50 16.761 10.776 -5.252 332 1HA GLY 50 1HA GLY 50 18.952 11.291 -5.379 333 2HA GLY 50 2HA GLY 50 18.557 12.971 -5.076 334 H ASP 51 H ASP 51 18.216 13.680 -2.763 335 HA ASP 51 HA ASP 51 20.417 12.341 -1.427 336 1HB ASP 51 1HB ASP 51 20.667 14.739 -2.209 337 2HB ASP 51 2HB ASP 51 19.378 15.198 -1.115 338 H MET 52 H MET 52 17.125 12.381 -1.313 339 HA MET 52 HA MET 52 16.723 13.014 1.429 340 1HB MET 52 1HB MET 52 15.046 11.806 -0.819 341 2HB MET 52 2HB MET 52 14.416 11.860 0.815 342 1HG MET 52 1HG MET 52 14.724 14.334 0.874 343 2HG MET 52 2HG MET 52 15.414 14.299 -0.737 344 1HE MET 52 1HE MET 52 13.724 15.945 -1.774 345 2HE MET 52 2HE MET 52 11.966 15.869 -1.511 346 3HE MET 52 3HE MET 52 13.058 16.178 -0.140 347 HA PRO 53 HA PRO 53 16.994 8.864 2.972 348 1HB PRO 53 1HB PRO 53 15.241 8.955 5.065 349 2HB PRO 53 2HB PRO 53 16.900 9.507 5.180 350 1HG PRO 53 1HG PRO 53 14.423 11.110 5.000 351 2HG PRO 53 2HG PRO 53 16.016 11.607 5.535 352 1HD PRO 53 1HD PRO 53 14.799 12.179 3.001 353 2HD PRO 53 2HD PRO 53 16.435 12.576 3.492 354 H ASP 54 H ASP 54 16.158 6.845 2.605 355 HA ASP 54 HA ASP 54 13.816 6.820 1.059 356 1HB ASP 54 1HB ASP 54 14.036 4.308 1.316 357 2HB ASP 54 2HB ASP 54 15.475 5.099 0.704 358 H ASP 55 H ASP 55 11.669 6.549 1.759 359 HA ASP 55 HA ASP 55 11.289 6.515 4.599 360 1HB ASP 55 1HB ASP 55 9.361 6.756 2.244 361 2HB ASP 55 2HB ASP 55 8.841 6.806 3.916 362 H ARG 56 H ARG 56 9.865 4.865 5.671 363 HA ARG 56 HA ARG 56 10.112 2.370 4.196 364 1HB ARG 56 1HB ARG 56 11.170 3.049 6.978 365 2HB ARG 56 2HB ARG 56 10.964 1.392 6.446 366 1HG ARG 56 1HG ARG 56 12.591 1.623 4.700 367 2HG ARG 56 2HG ARG 56 12.546 3.374 4.770 368 1HD ARG 56 1HD ARG 56 13.565 3.309 7.059 369 2HD ARG 56 2HD ARG 56 13.606 1.559 6.992 370 HE ARG 56 HE ARG 56 14.944 2.343 4.679 371 1HH1 ARG 56 2HH2 ARG 56 15.416 2.692 8.166 372 2HH1 ARG 56 1HH2 ARG 56 17.091 3.108 8.028 373 1HH2 ARG 56 1HH1 ARG 56 18.103 3.189 5.855 374 H CYS 57 H CYS 57 8.802 0.550 5.171 375 HA CYS 57 HA CYS 57 6.415 1.502 6.442 376 1HB CYS 57 1HB CYS 57 7.329 -1.273 5.661 377 2HB CYS 57 2HB CYS 57 5.778 -0.918 6.397 378 H THR 58 H THR 58 5.766 0.964 8.618 379 HA THR 58 HA THR 58 7.980 0.523 10.421 380 HB THR 58 HB THR 58 5.923 0.780 12.066 381 HG1 THR 58 HG1 THR 58 4.096 1.661 10.888 382 1HG2 THR 58 1HG2 THR 58 5.786 3.246 11.639 383 2HG2 THR 58 2HG2 THR 58 7.475 2.685 11.619 384 3HG2 THR 58 3HG2 THR 58 6.628 3.014 10.089 385 H GLY 59 H GLY 59 5.660 -1.457 8.738 386 1HA GLY 59 1HA GLY 59 4.870 -3.543 9.102 387 2HA GLY 59 2HA GLY 59 6.053 -3.762 10.375 388 H GLN 60 H GLN 60 4.039 -0.886 10.565 389 HA GLN 60 HA GLN 60 2.192 -2.243 12.327 390 1HB GLN 60 1HB GLN 60 4.327 -1.201 13.533 391 2HB GLN 60 2HB GLN 60 3.460 0.308 13.327 392 1HG GLN 60 1HG GLN 60 2.810 -0.547 15.482 393 2HG GLN 60 2HG GLN 60 1.435 -0.796 14.425 394 1HE2 GLN 60 1HE2 GLN 60 4.355 -2.356 15.689 395 2HE2 GLN 60 2HE2 GLN 60 3.748 -3.978 15.733 396 H SER 61 H SER 61 2.128 -0.956 9.610 397 HA SER 61 HA SER 61 -0.229 0.526 10.085 398 1HB SER 61 1HB SER 61 1.379 2.343 10.474 399 2HB SER 61 2HB SER 61 2.208 1.983 8.973 400 HG SER 61 HG SER 61 0.818 3.724 8.568 401 H ALA 62 H ALA 62 -1.395 0.958 8.010 402 HA ALA 62 HA ALA 62 -0.377 -0.668 5.816 403 1HB ALA 62 1HB ALA 62 -2.698 -1.009 6.486 404 2HB ALA 62 2HB ALA 62 -3.036 0.730 6.314 405 3HB ALA 62 3HB ALA 62 -2.657 -0.249 4.877 406 H ASP 63 H ASP 63 -0.365 2.574 6.985 407 HA ASP 63 HA ASP 63 0.103 3.522 4.267 408 1HB ASP 63 1HB ASP 63 -0.419 5.829 5.383 409 2HB ASP 63 2HB ASP 63 -1.756 4.761 5.009 410 H CYS 64 H CYS 64 2.023 4.823 3.955 411 HA CYS 64 HA CYS 64 4.095 4.199 5.762 412 1HB CYS 64 1HB CYS 64 4.249 4.470 3.242 413 2HB CYS 64 2HB CYS 64 4.212 6.202 3.506 414 HA PRO 65 HA PRO 65 3.637 7.864 8.200 415 1HB PRO 65 1HB PRO 65 5.642 7.335 9.979 416 2HB PRO 65 2HB PRO 65 4.003 6.751 10.182 417 1HG PRO 65 1HG PRO 65 6.411 5.259 9.335 418 2HG PRO 65 2HG PRO 65 4.892 4.635 9.947 419 1HD PRO 65 1HD PRO 65 5.765 4.653 7.215 420 2HD PRO 65 2HD PRO 65 4.200 4.136 7.812 421 H ARG 66 H ARG 66 7.026 6.890 7.915 422 HA ARG 66 HA ARG 66 7.630 9.053 6.264 423 1HB ARG 66 1HB ARG 66 7.189 10.333 8.383 424 2HB ARG 66 2HB ARG 66 8.403 9.377 9.208 425 1HG ARG 66 1HG ARG 66 10.168 10.230 7.718 426 2HG ARG 66 2HG ARG 66 8.986 11.072 6.737 427 1HD ARG 66 1HD ARG 66 9.394 11.645 9.710 428 2HD ARG 66 2HD ARG 66 10.223 12.527 8.444 429 HE ARG 66 HE ARG 66 7.468 12.589 7.793 430 1HH1 ARG 66 2HH2 ARG 66 9.614 13.830 10.324 431 2HH1 ARG 66 1HH2 ARG 66 8.574 15.155 10.728 432 1HH2 ARG 66 1HH1 ARG 66 6.521 15.447 9.526 433 H TYR 67 H TYR 67 8.912 7.102 9.058 434 HA TYR 67 HA TYR 67 10.896 5.899 7.365 435 1HB TYR 67 1HB TYR 67 11.663 8.297 8.172 436 2HB TYR 67 2HB TYR 67 11.692 7.618 9.787 437 HD1 TYR 67 HD1 TYR 67 13.439 6.075 10.476 438 HD2 TYR 67 HD2 TYR 67 13.302 7.572 6.471 439 HE1 TYR 67 HE1 TYR 67 15.807 5.243 10.077 440 HE2 TYR 67 HE2 TYR 67 15.671 6.735 6.085 441 HH TYR 67 HH TYR 67 17.296 5.511 6.878 442 H HIS 68 H HIS 68 12.293 4.338 8.673 443 HA HIS 68 HA HIS 68 11.324 3.776 11.318 444 1HB HIS 68 1HB HIS 68 9.687 2.587 9.936 445 2HB HIS 68 2HB HIS 68 10.975 1.758 9.083 446 HD1 HIS 68 HD1 HIS 68 9.683 2.080 12.681 447 HD2 HIS 68 HD2 HIS 68 11.640 -0.659 10.179 448 HE1 HIS 68 HE1 HIS 68 9.909 -0.079 14.023 Start of MODEL 15 1 1H GLY 1 1H GLY 1 -23.923 -1.456 9.337 2 2H GLY 1 2H GLY 1 -23.675 -0.390 10.580 3 3H GLY 1 3H GLY 1 -25.211 -0.878 10.202 4 1HA GLY 1 1HA GLY 1 -25.456 0.544 8.559 5 2HA GLY 1 2HA GLY 1 -24.178 1.393 9.404 6 H LYS 2 H LYS 2 -23.944 2.162 7.000 7 HA LYS 2 HA LYS 2 -22.795 0.430 5.127 8 1HB LYS 2 1HB LYS 2 -22.309 2.395 3.877 9 2HB LYS 2 2HB LYS 2 -23.846 2.660 4.675 10 1HG LYS 2 1HG LYS 2 -22.558 3.851 6.548 11 2HG LYS 2 2HG LYS 2 -21.127 3.743 5.541 12 1HD LYS 2 1HD LYS 2 -21.942 5.860 4.948 13 2HD LYS 2 2HD LYS 2 -22.637 4.862 3.687 14 1HE LYS 2 1HE LYS 2 -24.771 4.701 4.964 15 2HE LYS 2 2HE LYS 2 -24.079 5.651 6.264 16 1HZ LYS 2 1HZ LYS 2 -24.493 6.606 3.482 17 2HZ LYS 2 2HZ LYS 2 -25.356 7.068 4.783 18 H GLU 3 H GLU 3 -20.635 -0.035 4.582 19 HA GLU 3 HA GLU 3 -18.560 1.124 6.151 20 1HB GLU 3 1HB GLU 3 -19.455 -0.685 7.655 21 2HB GLU 3 2HB GLU 3 -19.091 -1.868 6.414 22 1HG GLU 3 1HG GLU 3 -16.668 -1.137 6.489 23 2HG GLU 3 2HG GLU 3 -17.065 -0.054 7.808 24 H CYS 4 H CYS 4 -16.575 1.030 5.045 25 HA CYS 4 HA CYS 4 -16.315 -1.059 3.040 26 1HB CYS 4 1HB CYS 4 -15.753 1.864 2.493 27 2HB CYS 4 2HB CYS 4 -15.299 0.536 1.443 28 H ASP 5 H ASP 5 -14.244 -1.972 3.111 29 HA ASP 5 HA ASP 5 -12.434 -0.890 5.037 30 1HB ASP 5 1HB ASP 5 -12.369 -3.295 3.170 31 2HB ASP 5 2HB ASP 5 -10.988 -2.866 4.158 32 H CYS 6 H CYS 6 -13.114 -0.655 1.628 33 HA CYS 6 HA CYS 6 -10.490 0.584 1.215 34 1HB CYS 6 1HB CYS 6 -12.280 -0.664 -0.880 35 2HB CYS 6 2HB CYS 6 -10.730 0.102 -1.165 36 H SER 7 H SER 7 -10.626 2.492 -0.387 37 HA SER 7 HA SER 7 -13.076 3.941 0.052 38 1HB SER 7 1HB SER 7 -10.637 4.881 -1.503 39 2HB SER 7 2HB SER 7 -11.884 5.873 -0.773 40 HG SER 7 HG SER 7 -11.152 5.186 1.333 41 H SER 8 H SER 8 -11.362 2.088 -2.419 42 HA SER 8 HA SER 8 -13.170 3.172 -4.433 43 1HB SER 8 1HB SER 8 -10.415 1.896 -4.726 44 2HB SER 8 2HB SER 8 -11.435 2.329 -6.085 45 HG SER 8 HG SER 8 -9.882 4.003 -5.591 46 HA PRO 9 HA PRO 9 -14.620 -0.976 -4.962 47 1HB PRO 9 1HB PRO 9 -15.882 -0.698 -7.370 48 2HB PRO 9 2HB PRO 9 -16.637 -0.298 -5.839 49 1HG PRO 9 1HG PRO 9 -15.558 1.521 -7.905 50 2HG PRO 9 2HG PRO 9 -16.673 1.878 -6.602 51 1HD PRO 9 1HD PRO 9 -13.880 2.525 -6.696 52 2HD PRO 9 2HD PRO 9 -14.969 2.778 -5.346 53 H GLU 10 H GLU 10 -12.587 0.682 -7.174 54 HA GLU 10 HA GLU 10 -12.108 -1.649 -8.723 55 1HB GLU 10 1HB GLU 10 -10.730 1.067 -8.601 56 2HB GLU 10 2HB GLU 10 -10.277 -0.190 -9.736 57 1HG GLU 10 1HG GLU 10 -12.602 -0.212 -10.652 58 2HG GLU 10 2HG GLU 10 -13.071 1.028 -9.506 59 H ASN 11 H ASN 11 -11.060 -0.491 -5.660 60 HA ASN 11 HA ASN 11 -8.463 -1.360 -5.574 61 1HB ASN 11 1HB ASN 11 -9.797 -0.122 -3.758 62 2HB ASN 11 2HB ASN 11 -10.534 -1.655 -3.337 63 1HD2 ASN 11 1HD2 ASN 11 -8.392 0.392 -2.266 64 2HD2 ASN 11 2HD2 ASN 11 -7.171 -0.627 -1.579 65 HA PRO 12 HA PRO 12 -9.355 -5.563 -6.339 66 1HB PRO 12 1HB PRO 12 -6.805 -6.542 -6.416 67 2HB PRO 12 2HB PRO 12 -7.561 -5.727 -7.772 68 1HG PRO 12 1HG PRO 12 -5.500 -4.710 -5.911 69 2HG PRO 12 2HG PRO 12 -5.952 -4.099 -7.491 70 1HD PRO 12 1HD PRO 12 -6.669 -2.982 -4.947 71 2HD PRO 12 2HD PRO 12 -7.215 -2.440 -6.522 72 H CYS 13 H CYS 13 -7.910 -4.451 -3.501 73 HA CYS 13 HA CYS 13 -7.729 -6.985 -2.248 74 1HB CYS 13 1HB CYS 13 -7.908 -4.229 -1.012 75 2HB CYS 13 2HB CYS 13 -7.446 -5.702 -0.182 76 H CYS 14 H CYS 14 -10.252 -4.619 -2.948 77 HA CYS 14 HA CYS 14 -12.042 -5.984 -1.081 78 1HB CYS 14 1HB CYS 14 -12.075 -3.221 -2.275 79 2HB CYS 14 2HB CYS 14 -13.527 -3.941 -1.608 80 H ASP 15 H ASP 15 -14.086 -6.827 -1.933 81 HA ASP 15 HA ASP 15 -14.335 -6.803 -4.795 82 1HB ASP 15 1HB ASP 15 -15.025 -8.757 -3.300 83 2HB ASP 15 2HB ASP 15 -16.319 -7.753 -2.678 84 H ALA 16 H ALA 16 -16.154 -5.697 -5.885 85 HA ALA 16 HA ALA 16 -16.498 -3.117 -4.779 86 1HB ALA 16 1HB ALA 16 -16.205 -3.537 -7.184 87 2HB ALA 16 2HB ALA 16 -17.725 -4.463 -7.221 88 3HB ALA 16 3HB ALA 16 -17.755 -2.717 -6.878 89 H ALA 17 H ALA 17 -18.421 -6.106 -4.859 90 HA ALA 17 HA ALA 17 -20.924 -4.797 -4.579 91 1HB ALA 17 1HB ALA 17 -20.104 -7.687 -4.077 92 2HB ALA 17 2HB ALA 17 -21.767 -7.088 -4.291 93 3HB ALA 17 3HB ALA 17 -20.613 -7.013 -5.644 94 H THR 18 H THR 18 -18.513 -6.271 -2.357 95 HA THR 18 HA THR 18 -20.319 -5.784 -0.107 96 HB THR 18 HB THR 18 -18.971 -7.399 1.028 97 HG1 THR 18 HG1 THR 18 -17.094 -6.604 -1.078 98 1HG2 THR 18 1HG2 THR 18 -18.830 -9.288 -0.410 99 2HG2 THR 18 2HG2 THR 18 -20.068 -8.291 -1.211 100 3HG2 THR 18 3HG2 THR 18 -18.396 -8.292 -1.821 101 H CYS 19 H CYS 19 -17.485 -4.483 -1.716 102 HA CYS 19 HA CYS 19 -16.449 -2.568 -1.396 103 1HB CYS 19 1HB CYS 19 -18.834 -1.911 -0.467 104 2HB CYS 19 2HB CYS 19 -17.987 -1.853 1.066 105 H LYS 20 H LYS 20 -15.916 -5.243 0.023 106 HA LYS 20 HA LYS 20 -14.336 -4.244 2.266 107 1HB LYS 20 1HB LYS 20 -16.870 -5.420 2.595 108 2HB LYS 20 2HB LYS 20 -15.726 -6.687 2.989 109 1HG LYS 20 1HG LYS 20 -14.611 -5.283 4.640 110 2HG LYS 20 2HG LYS 20 -15.497 -3.864 4.120 111 1HD LYS 20 1HD LYS 20 -16.959 -6.319 5.163 112 2HD LYS 20 2HD LYS 20 -16.313 -5.121 6.267 113 1HE LYS 20 1HE LYS 20 -17.608 -3.342 4.958 114 2HE LYS 20 2HE LYS 20 -18.363 -4.639 4.056 115 1HZ LYS 20 1HZ LYS 20 -19.146 -5.545 6.226 116 2HZ LYS 20 2HZ LYS 20 -18.543 -4.242 6.993 117 H LEU 21 H LEU 21 -12.872 -6.073 3.132 118 HA LEU 21 HA LEU 21 -11.302 -6.716 0.918 119 1HB LEU 21 1HB LEU 21 -11.138 -7.750 3.752 120 2HB LEU 21 2HB LEU 21 -9.870 -7.848 2.547 121 HG LEU 21 HG LEU 21 -11.001 -5.188 3.414 122 1HD1 LEU 21 1HD1 LEU 21 -9.199 -5.003 5.059 123 2HD1 LEU 21 2HD1 LEU 21 -10.303 -6.344 5.449 124 3HD1 LEU 21 3HD1 LEU 21 -8.713 -6.683 4.725 125 1HD2 LEU 21 1HD2 LEU 21 -9.666 -5.244 1.354 126 2HD2 LEU 21 2HD2 LEU 21 -8.859 -4.324 2.647 127 3HD2 LEU 21 3HD2 LEU 21 -8.312 -5.971 2.255 128 H ARG 22 H ARG 22 -11.125 -8.510 -0.371 129 HA ARG 22 HA ARG 22 -12.983 -10.624 0.090 130 1HB ARG 22 1HB ARG 22 -10.779 -10.828 -1.966 131 2HB ARG 22 2HB ARG 22 -12.452 -11.335 -2.092 132 1HG ARG 22 1HG ARG 22 -13.035 -8.787 -1.962 133 2HG ARG 22 2HG ARG 22 -11.336 -8.512 -2.288 134 1HD ARG 22 1HD ARG 22 -13.193 -10.180 -4.054 135 2HD ARG 22 2HD ARG 22 -12.739 -8.519 -4.377 136 HE ARG 22 HE ARG 22 -10.306 -9.865 -4.053 137 1HH1 ARG 22 2HH2 ARG 22 -13.055 -9.989 -6.279 138 2HH1 ARG 22 1HH2 ARG 22 -12.165 -10.783 -7.534 139 1HH2 ARG 22 1HH1 ARG 22 -9.841 -11.268 -7.197 140 HA PRO 23 HA PRO 23 -8.987 -13.036 0.128 141 1HB PRO 23 1HB PRO 23 -6.524 -11.859 0.235 142 2HB PRO 23 2HB PRO 23 -7.347 -12.223 -1.268 143 1HG PRO 23 1HG PRO 23 -6.985 -9.608 0.059 144 2HG PRO 23 2HG PRO 23 -7.414 -9.944 -1.607 145 1HD PRO 23 1HD PRO 23 -9.183 -9.081 0.481 146 2HD PRO 23 2HD PRO 23 -9.630 -9.529 -1.154 147 H GLY 24 H GLY 24 -6.916 -13.731 1.570 148 1HA GLY 24 1HA GLY 24 -7.593 -13.300 4.302 149 2HA GLY 24 2HA GLY 24 -6.132 -14.029 3.665 150 H ALA 25 H ALA 25 -7.747 -10.767 3.902 151 HA ALA 25 HA ALA 25 -5.040 -9.621 3.806 152 1HB ALA 25 1HB ALA 25 -5.961 -8.996 1.767 153 2HB ALA 25 2HB ALA 25 -7.619 -8.939 2.412 154 3HB ALA 25 3HB ALA 25 -6.471 -7.634 2.793 155 H GLN 26 H GLN 26 -4.864 -7.443 4.882 156 HA GLN 26 HA GLN 26 -6.557 -7.499 7.255 157 1HB GLN 26 1HB GLN 26 -3.646 -6.788 6.828 158 2HB GLN 26 2HB GLN 26 -4.510 -6.117 8.197 159 1HG GLN 26 1HG GLN 26 -4.547 -9.104 7.612 160 2HG GLN 26 2HG GLN 26 -3.255 -8.374 8.543 161 1HE2 GLN 26 1HE2 GLN 26 -3.912 -6.990 10.386 162 2HE2 GLN 26 2HE2 GLN 26 -5.254 -7.486 11.363 163 H CYS 27 H CYS 27 -5.088 -5.484 4.685 164 HA CYS 27 HA CYS 27 -7.000 -3.401 5.391 165 1HB CYS 27 1HB CYS 27 -5.241 -1.684 4.876 166 2HB CYS 27 2HB CYS 27 -5.072 -2.531 6.400 167 H GLY 28 H GLY 28 -7.238 -1.833 3.453 168 1HA GLY 28 1HA GLY 28 -6.829 -3.319 0.932 169 2HA GLY 28 2HA GLY 28 -8.121 -2.179 1.247 170 H GLU 29 H GLU 29 -5.839 -0.547 2.821 171 HA GLU 29 HA GLU 29 -4.829 0.761 0.459 172 1HB GLU 29 1HB GLU 29 -6.970 1.938 2.270 173 2HB GLU 29 2HB GLU 29 -5.925 2.956 1.299 174 1HG GLU 29 1HG GLU 29 -6.643 1.578 -0.744 175 2HG GLU 29 2HG GLU 29 -7.828 0.797 0.283 176 H GLY 30 H GLY 30 -3.319 2.571 1.013 177 1HA GLY 30 1HA GLY 30 -2.229 3.707 2.920 178 2HA GLY 30 2HA GLY 30 -2.165 2.141 3.705 179 H LEU 31 H LEU 31 0.074 3.958 2.919 180 HA LEU 31 HA LEU 31 1.296 2.953 0.587 181 1HB LEU 31 1HB LEU 31 2.109 4.668 2.893 182 2HB LEU 31 2HB LEU 31 3.356 4.016 1.849 183 HG LEU 31 HG LEU 31 2.600 6.325 1.273 184 1HD1 LEU 31 1HD1 LEU 31 3.705 4.792 -0.352 185 2HD1 LEU 31 2HD1 LEU 31 2.092 4.314 -0.935 186 3HD1 LEU 31 3HD1 LEU 31 2.636 6.000 -1.106 187 1HD2 LEU 31 1HD2 LEU 31 0.206 6.002 1.810 188 2HD2 LEU 31 2HD2 LEU 31 0.472 6.697 0.193 189 3HD2 LEU 31 3HD2 LEU 31 0.044 4.977 0.364 190 H CYS 32 H CYS 32 1.182 1.920 3.982 191 HA CYS 32 HA CYS 32 3.393 0.095 3.496 192 1HB CYS 32 1HB CYS 32 3.476 1.506 5.503 193 2HB CYS 32 2HB CYS 32 1.967 0.815 6.064 194 H CYS 33 H CYS 33 0.249 0.139 2.729 195 HA CYS 33 HA CYS 33 -0.442 -2.443 3.853 196 1HB CYS 33 1HB CYS 33 -2.106 -0.608 3.796 197 2HB CYS 33 2HB CYS 33 -2.042 -0.621 2.044 198 H GLU 34 H GLU 34 1.094 -3.814 2.757 199 HA GLU 34 HA GLU 34 0.928 -3.680 -0.154 200 1HB GLU 34 1HB GLU 34 3.297 -4.662 1.493 201 2HB GLU 34 2HB GLU 34 3.258 -4.407 -0.241 202 1HG GLU 34 1HG GLU 34 2.836 -1.963 0.136 203 2HG GLU 34 2HG GLU 34 2.902 -2.223 1.867 204 H GLN 35 H GLN 35 0.490 -5.604 -1.292 205 HA GLN 35 HA GLN 35 -0.619 -7.455 -1.526 206 1HB GLN 35 1HB GLN 35 1.600 -8.314 -0.373 207 2HB GLN 35 2HB GLN 35 0.558 -8.640 0.999 208 1HG GLN 35 1HG GLN 35 -0.964 -9.964 -0.553 209 2HG GLN 35 2HG GLN 35 0.211 -9.732 -1.833 210 1HE2 GLN 35 1HE2 GLN 35 2.359 -10.548 -1.553 211 2HE2 GLN 35 2HE2 GLN 35 2.662 -11.941 -0.571 212 H CYS 36 H CYS 36 -1.703 -5.235 0.137 213 HA CYS 36 HA CYS 36 -3.629 -4.823 1.105 214 1HB CYS 36 1HB CYS 36 -4.326 -7.754 0.876 215 2HB CYS 36 2HB CYS 36 -5.431 -6.409 1.081 216 H LYS 37 H LYS 37 -1.152 -5.664 2.575 217 HA LYS 37 HA LYS 37 -2.388 -6.482 5.080 218 1HB LYS 37 1HB LYS 37 -0.289 -8.055 3.590 219 2HB LYS 37 2HB LYS 37 -0.407 -8.132 5.336 220 1HG LYS 37 1HG LYS 37 -2.837 -8.767 5.119 221 2HG LYS 37 2HG LYS 37 -2.667 -8.750 3.375 222 1HD LYS 37 1HD LYS 37 -2.330 -11.023 3.849 223 2HD LYS 37 2HD LYS 37 -0.680 -10.436 3.782 224 1HE LYS 37 1HE LYS 37 -0.633 -10.211 6.258 225 2HE LYS 37 2HE LYS 37 -2.309 -10.714 6.355 226 1HZ LYS 37 1HZ LYS 37 -1.662 -12.863 5.400 227 2HZ LYS 37 2HZ LYS 37 -0.106 -12.397 5.285 228 H PHE 38 H PHE 38 -0.774 -6.227 6.934 229 HA PHE 38 HA PHE 38 0.382 -3.633 6.582 230 1HB PHE 38 1HB PHE 38 0.006 -5.684 8.824 231 2HB PHE 38 2HB PHE 38 0.957 -4.241 9.115 232 HD1 PHE 38 HD1 PHE 38 -2.360 -5.099 7.609 233 HD2 PHE 38 HD2 PHE 38 -0.146 -2.502 10.131 234 HE1 PHE 38 HE1 PHE 38 -4.457 -3.824 8.138 235 HE2 PHE 38 HE2 PHE 38 -2.242 -1.227 10.659 236 HZ PHE 38 HZ PHE 38 -4.373 -1.904 9.656 237 H SER 39 H SER 39 2.329 -3.563 5.484 238 HA SER 39 HA SER 39 3.958 -5.852 5.449 239 1HB SER 39 1HB SER 39 4.117 -4.711 3.445 240 2HB SER 39 2HB SER 39 3.965 -3.135 4.197 241 HG SER 39 HG SER 39 6.116 -3.512 3.348 242 H ARG 40 H ARG 40 6.540 -5.483 5.820 243 HA ARG 40 HA ARG 40 6.263 -5.227 8.678 244 1HB ARG 40 1HB ARG 40 8.203 -6.804 8.761 245 2HB ARG 40 2HB ARG 40 6.896 -7.443 7.785 246 1HG ARG 40 1HG ARG 40 8.029 -6.984 5.735 247 2HG ARG 40 2HG ARG 40 9.122 -5.838 6.486 248 1HD ARG 40 1HD ARG 40 10.237 -7.673 7.734 249 2HD ARG 40 2HD ARG 40 9.103 -8.837 7.081 250 HE ARG 40 HE ARG 40 11.330 -7.547 5.631 251 1HH1 ARG 40 2HH2 ARG 40 8.249 -9.230 5.217 252 2HH1 ARG 40 1HH2 ARG 40 8.746 -10.062 3.781 253 1HH2 ARG 40 1HH1 ARG 40 10.921 -9.619 2.869 254 H ALA 41 H ALA 41 8.344 -4.611 9.946 255 HA ALA 41 HA ALA 41 8.860 -1.971 9.182 256 1HB ALA 41 1HB ALA 41 10.123 -3.791 11.269 257 2HB ALA 41 2HB ALA 41 10.407 -2.037 11.163 258 3HB ALA 41 3HB ALA 41 8.774 -2.657 11.508 259 H GLY 42 H GLY 42 10.167 -1.291 7.557 260 1HA GLY 42 1HA GLY 42 12.510 -0.906 7.121 261 2HA GLY 42 2HA GLY 42 12.801 -2.619 7.344 262 H LYS 43 H LYS 43 10.000 -3.012 5.891 263 HA LYS 43 HA LYS 43 11.085 -3.118 3.236 264 1HB LYS 43 1HB LYS 43 9.630 -4.895 4.157 265 2HB LYS 43 2HB LYS 43 8.306 -3.752 4.276 266 1HG LYS 43 1HG LYS 43 8.274 -3.423 1.853 267 2HG LYS 43 2HG LYS 43 9.755 -4.340 1.655 268 1HD LYS 43 1HD LYS 43 7.398 -5.678 2.994 269 2HD LYS 43 2HD LYS 43 7.366 -5.476 1.254 270 1HE LYS 43 1HE LYS 43 9.511 -6.683 1.028 271 2HE LYS 43 2HE LYS 43 9.671 -6.790 2.770 272 1HZ LYS 43 1HZ LYS 43 7.671 -8.161 2.833 273 2HZ LYS 43 2HZ LYS 43 7.446 -8.014 1.228 274 H ILE 44 H ILE 44 10.472 -1.842 1.437 275 HA ILE 44 HA ILE 44 10.181 0.845 2.318 276 HB ILE 44 HB ILE 44 10.877 -0.580 -0.186 277 1HG1 ILE 44 1HG1 ILE 44 12.726 1.094 -0.145 278 2HG1 ILE 44 2HG1 ILE 44 12.052 1.774 1.322 279 1HG2 ILE 44 1HG2 ILE 44 10.788 1.579 -1.459 280 2HG2 ILE 44 2HG2 ILE 44 9.203 0.853 -1.098 281 3HG2 ILE 44 3HG2 ILE 44 9.784 2.242 -0.146 282 1HD1 ILE 44 1HD1 ILE 44 12.795 -1.171 1.061 283 2HD1 ILE 44 2HD1 ILE 44 13.911 0.069 1.682 284 3HD1 ILE 44 3HD1 ILE 44 12.399 -0.284 2.553 285 H CYS 45 H CYS 45 8.383 2.092 2.414 286 HA CYS 45 HA CYS 45 5.918 0.877 1.530 287 1HB CYS 45 1HB CYS 45 4.811 2.624 2.763 288 2HB CYS 45 2HB CYS 45 6.032 1.856 3.760 289 H ARG 46 H ARG 46 8.181 3.543 0.776 290 HA ARG 46 HA ARG 46 6.602 4.132 -1.564 291 1HB ARG 46 1HB ARG 46 5.977 5.686 0.444 292 2HB ARG 46 2HB ARG 46 7.566 6.397 0.236 293 1HG ARG 46 1HG ARG 46 7.050 7.072 -2.055 294 2HG ARG 46 2HG ARG 46 5.552 6.162 -2.045 295 1HD ARG 46 1HD ARG 46 5.001 8.506 -1.675 296 2HD ARG 46 2HD ARG 46 4.705 7.647 -0.177 297 HE ARG 46 HE ARG 46 7.194 9.248 -0.695 298 1HH1 ARG 46 2HH2 ARG 46 5.418 7.458 1.717 299 2HH1 ARG 46 1HH2 ARG 46 5.505 8.687 2.935 300 1HH2 ARG 46 1HH1 ARG 46 6.910 10.601 2.519 301 H ILE 47 H ILE 47 7.874 5.077 -3.293 302 HA ILE 47 HA ILE 47 10.702 4.528 -2.903 303 HB ILE 47 HB ILE 47 9.067 4.982 -5.402 304 1HG1 ILE 47 1HG1 ILE 47 10.012 2.358 -5.349 305 2HG1 ILE 47 2HG1 ILE 47 9.490 2.647 -3.701 306 1HG2 ILE 47 1HG2 ILE 47 11.890 3.915 -5.190 307 2HG2 ILE 47 2HG2 ILE 47 10.972 4.309 -6.663 308 3HG2 ILE 47 3HG2 ILE 47 11.494 5.609 -5.566 309 1HD1 ILE 47 1HD1 ILE 47 7.277 3.415 -4.497 310 2HD1 ILE 47 2HD1 ILE 47 7.803 3.205 -6.184 311 3HD1 ILE 47 3HD1 ILE 47 7.633 1.787 -5.122 312 HA PRO 48 HA PRO 48 11.631 8.770 -2.856 313 1HB PRO 48 1HB PRO 48 14.351 8.606 -3.077 314 2HB PRO 48 2HB PRO 48 13.499 8.420 -1.555 315 1HG PRO 48 1HG PRO 48 14.751 6.343 -3.246 316 2HG PRO 48 2HG PRO 48 14.283 6.251 -1.560 317 1HD PRO 48 1HD PRO 48 12.887 5.115 -3.792 318 2HD PRO 48 2HD PRO 48 12.360 5.123 -2.121 319 H ARG 49 H ARG 49 13.236 10.387 -4.126 320 HA ARG 49 HA ARG 49 12.510 9.765 -6.870 321 1HB ARG 49 1HB ARG 49 11.712 12.163 -7.091 322 2HB ARG 49 2HB ARG 49 10.727 11.193 -6.015 323 1HG ARG 49 1HG ARG 49 11.792 12.149 -4.041 324 2HG ARG 49 2HG ARG 49 13.017 12.941 -5.013 325 1HD ARG 49 1HD ARG 49 11.256 14.357 -6.088 326 2HD ARG 49 2HD ARG 49 10.024 13.559 -5.133 327 HE ARG 49 HE ARG 49 11.949 15.565 -4.183 328 1HH1 ARG 49 2HH2 ARG 49 9.859 12.897 -3.158 329 2HH1 ARG 49 1HH2 ARG 49 9.577 13.558 -1.582 330 1HH2 ARG 49 1HH1 ARG 49 10.608 15.636 -0.979 331 H GLY 50 H GLY 50 15.117 9.702 -5.416 332 1HA GLY 50 1HA GLY 50 16.853 10.685 -7.229 333 2HA GLY 50 2HA GLY 50 16.554 12.082 -6.214 334 H ASP 51 H ASP 51 18.060 12.343 -4.632 335 HA ASP 51 HA ASP 51 19.505 9.998 -3.790 336 1HB ASP 51 1HB ASP 51 20.964 11.686 -2.612 337 2HB ASP 51 2HB ASP 51 20.850 11.942 -4.342 338 H MET 52 H MET 52 16.625 11.368 -2.980 339 HA MET 52 HA MET 52 16.867 11.754 -0.218 340 1HB MET 52 1HB MET 52 14.562 11.182 -2.138 341 2HB MET 52 2HB MET 52 14.263 11.330 -0.418 342 1HG MET 52 1HG MET 52 15.770 13.481 -1.964 343 2HG MET 52 2HG MET 52 14.021 13.481 -1.861 344 1HE MET 52 1HE MET 52 12.819 13.048 0.519 345 2HE MET 52 2HE MET 52 13.167 14.341 1.691 346 3HE MET 52 3HE MET 52 12.811 14.750 -0.004 347 HA PRO 53 HA PRO 53 16.645 7.682 1.258 348 1HB PRO 53 1HB PRO 53 15.444 8.003 3.692 349 2HB PRO 53 2HB PRO 53 17.140 8.340 3.409 350 1HG PRO 53 1HG PRO 53 14.903 10.243 3.745 351 2HG PRO 53 2HG PRO 53 16.625 10.537 3.886 352 1HD PRO 53 1HD PRO 53 14.938 11.249 1.679 353 2HD PRO 53 2HD PRO 53 16.677 11.438 1.771 354 H ASP 54 H ASP 54 15.500 5.780 1.192 355 HA ASP 54 HA ASP 54 12.924 6.033 0.131 356 1HB ASP 54 1HB ASP 54 12.852 3.529 0.472 357 2HB ASP 54 2HB ASP 54 14.260 4.087 -0.410 358 H ASP 55 H ASP 55 10.877 5.768 1.187 359 HA ASP 55 HA ASP 55 10.966 6.025 4.036 360 1HB ASP 55 1HB ASP 55 8.602 5.887 2.105 361 2HB ASP 55 2HB ASP 55 8.485 6.303 3.803 362 H ARG 56 H ARG 56 9.803 4.470 5.496 363 HA ARG 56 HA ARG 56 9.966 1.838 4.265 364 1HB ARG 56 1HB ARG 56 11.283 2.831 6.838 365 2HB ARG 56 2HB ARG 56 11.152 1.129 6.440 366 1HG ARG 56 1HG ARG 56 12.476 1.431 4.402 367 2HG ARG 56 2HG ARG 56 12.455 3.173 4.586 368 1HD ARG 56 1HD ARG 56 13.809 3.042 6.629 369 2HD ARG 56 2HD ARG 56 13.689 1.293 6.655 370 HE ARG 56 HE ARG 56 14.793 2.103 4.133 371 1HH1 ARG 56 2HH2 ARG 56 15.681 1.937 7.559 372 2HH1 ARG 56 1HH2 ARG 56 17.374 1.758 7.239 373 1HH2 ARG 56 1HH1 ARG 56 18.146 1.756 4.970 374 H CYS 57 H CYS 57 8.932 0.076 5.633 375 HA CYS 57 HA CYS 57 6.435 1.063 6.591 376 1HB CYS 57 1HB CYS 57 7.601 -1.556 5.882 377 2HB CYS 57 2HB CYS 57 6.401 -1.600 7.158 378 H THR 58 H THR 58 5.648 -0.258 8.784 379 HA THR 58 HA THR 58 7.537 0.911 10.715 380 HB THR 58 HB THR 58 4.527 0.589 11.059 381 HG1 THR 58 HG1 THR 58 4.795 1.766 9.103 382 1HG2 THR 58 1HG2 THR 58 4.790 2.626 12.421 383 2HG2 THR 58 2HG2 THR 58 5.947 1.404 13.001 384 3HG2 THR 58 3HG2 THR 58 6.508 2.741 11.969 385 H GLY 59 H GLY 59 6.190 -2.066 9.644 386 1HA GLY 59 1HA GLY 59 5.688 -4.026 10.616 387 2HA GLY 59 2HA GLY 59 6.884 -3.641 11.838 388 H GLN 60 H GLN 60 3.585 -2.359 10.910 389 HA GLN 60 HA GLN 60 2.566 -2.677 13.493 390 1HB GLN 60 1HB GLN 60 4.439 -0.780 13.630 391 2HB GLN 60 2HB GLN 60 3.177 0.228 12.954 392 1HG GLN 60 1HG GLN 60 2.868 -1.471 15.474 393 2HG GLN 60 2HG GLN 60 3.216 0.247 15.472 394 1HE2 GLN 60 1HE2 GLN 60 0.854 -1.918 15.880 395 2HE2 GLN 60 2HE2 GLN 60 -0.548 -1.025 15.390 396 H SER 61 H SER 61 2.586 -0.827 10.366 397 HA SER 61 HA SER 61 -0.143 -0.044 11.029 398 1HB SER 61 1HB SER 61 2.014 1.785 9.890 399 2HB SER 61 2HB SER 61 0.375 2.252 10.296 400 HG SER 61 HG SER 61 0.899 1.570 12.555 401 H ALA 62 H ALA 62 -1.360 0.841 9.059 402 HA ALA 62 HA ALA 62 -0.483 -0.554 6.648 403 1HB ALA 62 1HB ALA 62 -3.111 0.688 7.538 404 2HB ALA 62 2HB ALA 62 -2.836 0.053 5.898 405 3HB ALA 62 3HB ALA 62 -2.743 -1.037 7.303 406 H ASP 63 H ASP 63 -1.145 2.686 8.032 407 HA ASP 63 HA ASP 63 -0.391 3.935 5.575 408 1HB ASP 63 1HB ASP 63 -0.429 6.031 7.036 409 2HB ASP 63 2HB ASP 63 -1.946 5.160 6.934 410 H CYS 64 H CYS 64 1.665 5.030 5.237 411 HA CYS 64 HA CYS 64 3.800 3.991 6.865 412 1HB CYS 64 1HB CYS 64 3.802 4.137 4.320 413 2HB CYS 64 2HB CYS 64 4.040 5.864 4.511 414 HA PRO 65 HA PRO 65 4.270 7.884 8.969 415 1HB PRO 65 1HB PRO 65 6.510 7.227 10.388 416 2HB PRO 65 2HB PRO 65 4.885 6.918 10.966 417 1HG PRO 65 1HG PRO 65 6.856 5.008 9.869 418 2HG PRO 65 2HG PRO 65 5.426 4.680 10.827 419 1HD PRO 65 1HD PRO 65 5.719 4.310 7.998 420 2HD PRO 65 2HD PRO 65 4.256 4.094 8.938 421 H ARG 66 H ARG 66 7.501 6.588 8.497 422 HA ARG 66 HA ARG 66 7.827 8.074 6.131 423 1HB ARG 66 1HB ARG 66 8.134 9.676 8.311 424 2HB ARG 66 2HB ARG 66 9.753 9.012 8.246 425 1HG ARG 66 1HG ARG 66 8.373 10.269 5.831 426 2HG ARG 66 2HG ARG 66 9.399 11.176 6.925 427 1HD ARG 66 1HD ARG 66 11.293 9.590 6.436 428 2HD ARG 66 2HD ARG 66 10.264 8.725 5.313 429 HE ARG 66 HE ARG 66 10.403 11.593 4.747 430 1HH1 ARG 66 2HH2 ARG 66 12.193 8.567 4.330 431 2HH1 ARG 66 1HH2 ARG 66 12.778 8.983 2.753 432 1HH2 ARG 66 1HH1 ARG 66 12.346 11.183 1.895 433 H TYR 67 H TYR 67 9.679 6.824 9.017 434 HA TYR 67 HA TYR 67 11.254 5.144 7.244 435 1HB TYR 67 1HB TYR 67 12.161 7.620 7.552 436 2HB TYR 67 2HB TYR 67 12.471 7.162 9.215 437 HD1 TYR 67 HD1 TYR 67 14.189 5.445 9.746 438 HD2 TYR 67 HD2 TYR 67 13.567 6.837 5.749 439 HE1 TYR 67 HE1 TYR 67 16.439 4.485 9.054 440 HE2 TYR 67 HE2 TYR 67 15.820 5.872 5.070 441 HH TYR 67 HH TYR 67 17.475 4.576 5.674 442 H HIS 68 H HIS 68 12.681 3.640 8.480 443 HA HIS 68 HA HIS 68 12.285 3.591 11.326 444 1HB HIS 68 1HB HIS 68 10.644 1.986 9.619 445 2HB HIS 68 2HB HIS 68 11.752 0.921 10.460 446 HD1 HIS 68 HD1 HIS 68 9.703 3.982 11.580 447 HD2 HIS 68 HD2 HIS 68 10.545 0.037 12.729 448 HE1 HIS 68 HE1 HIS 68 8.414 3.578 13.745 Start of MODEL 16 1 1H GLY 1 1H GLY 1 -21.281 7.058 7.519 2 2H GLY 1 2H GLY 1 -20.049 5.953 7.550 3 3H GLY 1 3H GLY 1 -20.882 6.225 6.145 4 1HA GLY 1 1HA GLY 1 -22.267 5.292 8.526 5 2HA GLY 1 2HA GLY 1 -22.767 5.170 6.851 6 H LYS 2 H LYS 2 -22.160 3.368 5.609 7 HA LYS 2 HA LYS 2 -20.607 1.308 6.832 8 1HB LYS 2 1HB LYS 2 -21.724 1.703 4.045 9 2HB LYS 2 2HB LYS 2 -20.792 0.296 4.512 10 1HG LYS 2 1HG LYS 2 -23.167 1.146 6.195 11 2HG LYS 2 2HG LYS 2 -23.432 0.250 4.712 12 1HD LYS 2 1HD LYS 2 -21.833 -1.526 5.552 13 2HD LYS 2 2HD LYS 2 -21.700 -0.649 7.064 14 1HE LYS 2 1HE LYS 2 -24.350 -1.651 5.921 15 2HE LYS 2 2HE LYS 2 -23.396 -2.548 7.085 16 1HZ LYS 2 1HZ LYS 2 -23.557 -0.496 8.536 17 2HZ LYS 2 2HZ LYS 2 -24.668 0.095 7.503 18 H GLU 3 H GLU 3 -18.424 1.177 6.940 19 HA GLU 3 HA GLU 3 -17.046 3.321 5.564 20 1HB GLU 3 1HB GLU 3 -15.994 1.577 7.828 21 2HB GLU 3 2HB GLU 3 -15.331 3.102 7.272 22 1HG GLU 3 1HG GLU 3 -18.066 2.713 8.577 23 2HG GLU 3 2HG GLU 3 -16.658 3.423 9.341 24 H CYS 4 H CYS 4 -15.747 2.894 3.821 25 HA CYS 4 HA CYS 4 -15.605 0.130 3.045 26 1HB CYS 4 1HB CYS 4 -14.783 2.643 1.576 27 2HB CYS 4 2HB CYS 4 -14.783 1.027 0.899 28 H ASP 5 H ASP 5 -13.730 -1.119 3.075 29 HA ASP 5 HA ASP 5 -11.498 0.006 4.430 30 1HB ASP 5 1HB ASP 5 -12.120 -2.725 3.235 31 2HB ASP 5 2HB ASP 5 -10.542 -2.370 3.912 32 H CYS 6 H CYS 6 -12.610 -0.253 1.169 33 HA CYS 6 HA CYS 6 -9.925 0.522 0.293 34 1HB CYS 6 1HB CYS 6 -11.967 -0.970 -1.367 35 2HB CYS 6 2HB CYS 6 -10.397 -0.413 -1.910 36 H SER 7 H SER 7 -10.035 2.118 -1.594 37 HA SER 7 HA SER 7 -12.351 3.797 -1.383 38 1HB SER 7 1HB SER 7 -10.120 4.164 -3.399 39 2HB SER 7 2HB SER 7 -11.117 5.390 -2.640 40 HG SER 7 HG SER 7 -10.043 4.931 -0.605 41 H SER 8 H SER 8 -10.971 1.301 -3.501 42 HA SER 8 HA SER 8 -12.856 2.080 -5.579 43 1HB SER 8 1HB SER 8 -10.235 0.532 -5.719 44 2HB SER 8 2HB SER 8 -11.324 0.699 -7.083 45 HG SER 8 HG SER 8 -9.629 2.315 -7.098 46 HA PRO 9 HA PRO 9 -14.715 -1.902 -5.077 47 1HB PRO 9 1HB PRO 9 -16.176 -1.992 -7.384 48 2HB PRO 9 2HB PRO 9 -16.738 -1.203 -5.924 49 1HG PRO 9 1HG PRO 9 -15.704 0.018 -8.410 50 2HG PRO 9 2HG PRO 9 -16.650 0.758 -7.135 51 1HD PRO 9 1HD PRO 9 -13.832 1.060 -7.579 52 2HD PRO 9 2HD PRO 9 -14.757 1.706 -6.238 53 H GLU 10 H GLU 10 -12.756 -0.971 -7.733 54 HA GLU 10 HA GLU 10 -12.626 -3.592 -8.794 55 1HB GLU 10 1HB GLU 10 -10.949 -1.091 -9.255 56 2HB GLU 10 2HB GLU 10 -10.694 -2.587 -10.131 57 1HG GLU 10 1HG GLU 10 -13.053 -2.517 -10.952 58 2HG GLU 10 2HG GLU 10 -13.324 -1.032 -10.062 59 H ASN 11 H ASN 11 -11.161 -1.928 -6.123 60 HA ASN 11 HA ASN 11 -8.711 -3.160 -6.013 61 1HB ASN 11 1HB ASN 11 -9.639 -1.297 -4.500 62 2HB ASN 11 2HB ASN 11 -10.521 -2.532 -3.625 63 1HD2 ASN 11 1HD2 ASN 11 -8.145 -0.653 -3.114 64 2HD2 ASN 11 2HD2 ASN 11 -6.952 -1.649 -2.350 65 HA PRO 12 HA PRO 12 -10.335 -7.200 -5.549 66 1HB PRO 12 1HB PRO 12 -8.000 -8.611 -5.702 67 2HB PRO 12 2HB PRO 12 -8.862 -8.031 -7.112 68 1HG PRO 12 1HG PRO 12 -6.385 -6.977 -5.892 69 2HG PRO 12 2HG PRO 12 -7.020 -6.700 -7.503 70 1HD PRO 12 1HD PRO 12 -7.114 -4.884 -5.284 71 2HD PRO 12 2HD PRO 12 -7.850 -4.656 -6.858 72 H CYS 13 H CYS 13 -8.498 -5.605 -3.288 73 HA CYS 13 HA CYS 13 -8.426 -7.700 -1.382 74 1HB CYS 13 1HB CYS 13 -8.386 -4.720 -0.878 75 2HB CYS 13 2HB CYS 13 -7.857 -5.984 0.215 76 H CYS 14 H CYS 14 -10.785 -5.326 -2.566 77 HA CYS 14 HA CYS 14 -12.563 -6.056 -0.354 78 1HB CYS 14 1HB CYS 14 -12.391 -3.488 -1.939 79 2HB CYS 14 2HB CYS 14 -13.720 -3.881 -0.866 80 H ASP 15 H ASP 15 -14.674 -6.802 -0.932 81 HA ASP 15 HA ASP 15 -15.208 -7.191 -3.704 82 1HB ASP 15 1HB ASP 15 -15.989 -8.670 -1.731 83 2HB ASP 15 2HB ASP 15 -17.156 -7.413 -1.369 84 H ALA 16 H ALA 16 -17.115 -6.166 -4.804 85 HA ALA 16 HA ALA 16 -17.222 -3.389 -4.259 86 1HB ALA 16 1HB ALA 16 -18.849 -5.153 -6.136 87 2HB ALA 16 2HB ALA 16 -18.773 -3.375 -6.188 88 3HB ALA 16 3HB ALA 16 -17.316 -4.340 -6.529 89 H ALA 17 H ALA 17 -19.227 -6.224 -3.453 90 HA ALA 17 HA ALA 17 -21.591 -4.715 -3.007 91 1HB ALA 17 1HB ALA 17 -20.833 -7.516 -2.086 92 2HB ALA 17 2HB ALA 17 -22.477 -6.845 -2.210 93 3HB ALA 17 3HB ALA 17 -21.513 -7.119 -3.681 94 H THR 18 H THR 18 -18.874 -5.928 -0.998 95 HA THR 18 HA THR 18 -20.193 -5.000 1.419 96 HB THR 18 HB THR 18 -18.246 -6.107 2.499 97 HG1 THR 18 HG1 THR 18 -16.515 -6.714 1.128 98 1HG2 THR 18 1HG2 THR 18 -20.127 -7.582 1.497 99 2HG2 THR 18 2HG2 THR 18 -19.045 -7.830 0.105 100 3HG2 THR 18 3HG2 THR 18 -18.551 -8.379 1.725 101 H CYS 19 H CYS 19 -17.792 -3.928 -0.933 102 HA CYS 19 HA CYS 19 -16.584 -2.096 -1.072 103 1HB CYS 19 1HB CYS 19 -18.778 -1.119 0.069 104 2HB CYS 19 2HB CYS 19 -17.679 -0.847 1.407 105 H LYS 20 H LYS 20 -15.988 -4.544 0.696 106 HA LYS 20 HA LYS 20 -14.067 -3.396 2.529 107 1HB LYS 20 1HB LYS 20 -16.743 -4.357 3.362 108 2HB LYS 20 2HB LYS 20 -15.399 -4.989 4.293 109 1HG LYS 20 1HG LYS 20 -14.556 -2.629 4.615 110 2HG LYS 20 2HG LYS 20 -15.963 -2.034 3.758 111 1HD LYS 20 1HD LYS 20 -16.292 -3.857 6.165 112 2HD LYS 20 2HD LYS 20 -16.023 -2.139 6.386 113 1HE LYS 20 1HE LYS 20 -18.006 -1.682 4.871 114 2HE LYS 20 2HE LYS 20 -18.301 -3.408 4.792 115 1HZ LYS 20 1HZ LYS 20 -19.630 -2.355 6.541 116 2HZ LYS 20 2HZ LYS 20 -18.591 -3.414 7.214 117 H LEU 21 H LEU 21 -13.015 -5.353 3.833 118 HA LEU 21 HA LEU 21 -11.734 -6.563 1.660 119 1HB LEU 21 1HB LEU 21 -11.458 -7.168 4.608 120 2HB LEU 21 2HB LEU 21 -10.314 -7.588 3.347 121 HG LEU 21 HG LEU 21 -11.060 -4.711 3.855 122 1HD1 LEU 21 1HD1 LEU 21 -10.396 -5.565 6.021 123 2HD1 LEU 21 2HD1 LEU 21 -8.937 -6.304 5.318 124 3HD1 LEU 21 3HD1 LEU 21 -9.109 -4.532 5.357 125 1HD2 LEU 21 1HD2 LEU 21 -9.854 -5.291 1.778 126 2HD2 LEU 21 2HD2 LEU 21 -8.908 -4.238 2.857 127 3HD2 LEU 21 3HD2 LEU 21 -8.536 -5.976 2.757 128 H ARG 22 H ARG 22 -12.131 -8.462 0.585 129 HA ARG 22 HA ARG 22 -13.852 -10.396 1.724 130 1HB ARG 22 1HB ARG 22 -11.826 -10.779 -0.533 131 2HB ARG 22 2HB ARG 22 -13.242 -11.763 -0.224 132 1HG ARG 22 1HG ARG 22 -14.528 -10.370 -1.463 133 2HG ARG 22 2HG ARG 22 -14.108 -9.017 -0.432 134 1HD ARG 22 1HD ARG 22 -13.441 -8.513 -2.745 135 2HD ARG 22 2HD ARG 22 -12.006 -8.664 -1.750 136 HE ARG 22 HE ARG 22 -12.054 -11.155 -2.627 137 1HH1 ARG 22 2HH2 ARG 22 -12.334 -8.155 -4.445 138 2HH1 ARG 22 1HH2 ARG 22 -12.371 -8.930 -5.993 139 1HH2 ARG 22 1HH1 ARG 22 -12.022 -11.304 -6.108 140 HA PRO 23 HA PRO 23 -10.168 -13.031 1.501 141 1HB PRO 23 1HB PRO 23 -7.598 -12.212 1.067 142 2HB PRO 23 2HB PRO 23 -8.733 -12.529 -0.229 143 1HG PRO 23 1HG PRO 23 -7.785 -9.929 0.810 144 2HG PRO 23 2HG PRO 23 -8.564 -10.281 -0.719 145 1HD PRO 23 1HD PRO 23 -9.774 -9.075 1.585 146 2HD PRO 23 2HD PRO 23 -10.579 -9.533 0.098 147 H GLY 24 H GLY 24 -7.914 -13.898 2.584 148 1HA GLY 24 1HA GLY 24 -7.930 -13.204 5.339 149 2HA GLY 24 2HA GLY 24 -6.694 -14.092 4.469 150 H ALA 25 H ALA 25 -8.013 -10.709 4.765 151 HA ALA 25 HA ALA 25 -5.284 -9.768 4.205 152 1HB ALA 25 1HB ALA 25 -6.669 -7.786 3.146 153 2HB ALA 25 2HB ALA 25 -6.390 -9.278 2.215 154 3HB ALA 25 3HB ALA 25 -7.952 -9.014 3.027 155 H GLN 26 H GLN 26 -4.889 -7.504 5.037 156 HA GLN 26 HA GLN 26 -6.364 -7.200 7.534 157 1HB GLN 26 1HB GLN 26 -3.471 -6.621 6.809 158 2HB GLN 26 2HB GLN 26 -4.213 -5.916 8.232 159 1HG GLN 26 1HG GLN 26 -4.297 -8.915 7.701 160 2HG GLN 26 2HG GLN 26 -2.951 -8.164 8.536 161 1HE2 GLN 26 1HE2 GLN 26 -3.511 -6.731 10.385 162 2HE2 GLN 26 2HE2 GLN 26 -4.780 -7.224 11.457 163 H CYS 27 H CYS 27 -4.978 -5.564 4.659 164 HA CYS 27 HA CYS 27 -6.650 -3.261 5.312 165 1HB CYS 27 1HB CYS 27 -4.854 -1.754 4.498 166 2HB CYS 27 2HB CYS 27 -4.504 -2.549 6.021 167 H GLY 28 H GLY 28 -7.025 -1.898 3.266 168 1HA GLY 28 1HA GLY 28 -7.111 -3.668 0.910 169 2HA GLY 28 2HA GLY 28 -8.162 -2.302 1.224 170 H GLU 29 H GLU 29 -6.101 -0.423 2.127 171 HA GLU 29 HA GLU 29 -4.565 -0.124 -0.313 172 1HB GLU 29 1HB GLU 29 -6.634 1.835 0.743 173 2HB GLU 29 2HB GLU 29 -5.334 2.357 -0.309 174 1HG GLU 29 1HG GLU 29 -6.051 0.653 -2.014 175 2HG GLU 29 2HG GLU 29 -7.372 0.178 -0.966 176 H GLY 30 H GLY 30 -2.832 1.568 -0.103 177 1HA GLY 30 1HA GLY 30 -2.185 3.239 1.807 178 2HA GLY 30 2HA GLY 30 -1.887 1.740 2.664 179 H LEU 31 H LEU 31 0.261 3.408 2.311 180 HA LEU 31 HA LEU 31 1.662 2.770 -0.099 181 1HB LEU 31 1HB LEU 31 2.285 4.272 2.422 182 2HB LEU 31 2HB LEU 31 3.566 3.853 1.302 183 HG LEU 31 HG LEU 31 2.635 6.159 1.036 184 1HD1 LEU 31 1HD1 LEU 31 2.682 6.149 -1.368 185 2HD1 LEU 31 2HD1 LEU 31 3.856 4.954 -0.765 186 3HD1 LEU 31 3HD1 LEU 31 2.290 4.414 -1.416 187 1HD2 LEU 31 1HD2 LEU 31 0.193 4.765 -0.092 188 2HD2 LEU 31 2HD2 LEU 31 0.268 5.553 1.503 189 3HD2 LEU 31 3HD2 LEU 31 0.484 6.517 0.022 190 H CYS 32 H CYS 32 1.337 1.436 3.170 191 HA CYS 32 HA CYS 32 3.652 -0.269 2.664 192 1HB CYS 32 1HB CYS 32 3.768 1.022 4.713 193 2HB CYS 32 2HB CYS 32 2.210 0.410 5.234 194 H CYS 33 H CYS 33 0.513 -0.263 1.876 195 HA CYS 33 HA CYS 33 -0.269 -2.730 3.175 196 1HB CYS 33 1HB CYS 33 -1.826 -0.805 3.049 197 2HB CYS 33 2HB CYS 33 -1.830 -0.939 1.302 198 H GLU 34 H GLU 34 1.071 -4.304 2.144 199 HA GLU 34 HA GLU 34 0.655 -4.488 -0.738 200 1HB GLU 34 1HB GLU 34 3.004 -5.659 0.805 201 2HB GLU 34 2HB GLU 34 2.843 -5.515 -0.934 202 1HG GLU 34 1HG GLU 34 2.779 -2.999 -0.681 203 2HG GLU 34 2HG GLU 34 3.048 -3.192 1.040 204 H GLN 35 H GLN 35 0.068 -6.532 -1.628 205 HA GLN 35 HA GLN 35 -1.208 -8.289 -1.618 206 1HB GLN 35 1HB GLN 35 1.037 -9.174 -0.571 207 2HB GLN 35 2HB GLN 35 0.114 -9.299 0.914 208 1HG GLN 35 1HG GLN 35 -1.590 -10.711 -0.287 209 2HG GLN 35 2HG GLN 35 -0.618 -10.619 -1.743 210 1HE2 GLN 35 1HE2 GLN 35 -1.450 -12.743 0.340 211 2HE2 GLN 35 2HE2 GLN 35 0.005 -13.629 0.658 212 H CYS 36 H CYS 36 -2.128 -5.908 -0.137 213 HA CYS 36 HA CYS 36 -3.923 -5.316 0.977 214 1HB CYS 36 1HB CYS 36 -4.752 -8.218 1.097 215 2HB CYS 36 2HB CYS 36 -5.778 -6.807 1.264 216 H LYS 37 H LYS 37 -1.352 -6.124 2.284 217 HA LYS 37 HA LYS 37 -2.398 -6.539 4.970 218 1HB LYS 37 1HB LYS 37 -0.432 -8.348 3.569 219 2HB LYS 37 2HB LYS 37 -0.429 -8.181 5.313 220 1HG LYS 37 1HG LYS 37 -2.883 -8.781 5.339 221 2HG LYS 37 2HG LYS 37 -2.816 -9.030 3.606 222 1HD LYS 37 1HD LYS 37 -0.928 -10.499 5.486 223 2HD LYS 37 2HD LYS 37 -2.534 -11.114 5.149 224 1HE LYS 37 1HE LYS 37 -2.001 -11.077 2.682 225 2HE LYS 37 2HE LYS 37 -0.378 -10.535 3.061 226 1HZ LYS 37 1HZ LYS 37 -0.499 -12.964 2.795 227 2HZ LYS 37 2HZ LYS 37 -0.027 -12.590 4.309 228 H PHE 38 H PHE 38 -0.972 -5.722 6.639 229 HA PHE 38 HA PHE 38 0.621 -3.544 5.853 230 1HB PHE 38 1HB PHE 38 0.420 -5.254 8.404 231 2HB PHE 38 2HB PHE 38 1.281 -3.729 8.345 232 HD1 PHE 38 HD1 PHE 38 -1.918 -5.315 8.719 233 HD2 PHE 38 HD2 PHE 38 -0.021 -1.622 7.841 234 HE1 PHE 38 HE1 PHE 38 -4.043 -4.095 9.262 235 HE2 PHE 38 HE2 PHE 38 -2.146 -0.402 8.384 236 HZ PHE 38 HZ PHE 38 -4.132 -1.653 9.088 237 H SER 39 H SER 39 2.521 -3.753 4.737 238 HA SER 39 HA SER 39 3.776 -6.257 4.656 239 1HB SER 39 1HB SER 39 3.989 -5.104 2.647 240 2HB SER 39 2HB SER 39 4.218 -3.552 3.430 241 HG SER 39 HG SER 39 6.184 -4.346 2.434 242 H ARG 40 H ARG 40 6.388 -6.292 4.888 243 HA ARG 40 HA ARG 40 6.402 -6.219 7.710 244 1HB ARG 40 1HB ARG 40 8.433 -7.200 5.646 245 2HB ARG 40 2HB ARG 40 8.681 -7.373 7.373 246 1HG ARG 40 1HG ARG 40 6.115 -8.374 6.096 247 2HG ARG 40 2HG ARG 40 7.570 -9.349 6.027 248 1HD ARG 40 1HD ARG 40 7.748 -9.275 8.521 249 2HD ARG 40 2HD ARG 40 6.308 -8.278 8.600 250 HE ARG 40 HE ARG 40 4.977 -10.168 8.153 251 1HH1 ARG 40 2HH2 ARG 40 8.361 -10.935 7.436 252 2HH1 ARG 40 1HH2 ARG 40 8.085 -12.643 7.350 253 1HH2 ARG 40 1HH1 ARG 40 5.864 -13.490 7.653 254 H ALA 41 H ALA 41 7.863 -5.065 9.106 255 HA ALA 41 HA ALA 41 8.332 -2.460 8.204 256 1HB ALA 41 1HB ALA 41 7.789 -3.048 10.530 257 2HB ALA 41 2HB ALA 41 9.328 -3.931 10.678 258 3HB ALA 41 3HB ALA 41 9.333 -2.165 10.453 259 H GLY 42 H GLY 42 9.980 -1.640 7.017 260 1HA GLY 42 1HA GLY 42 12.459 -1.520 6.908 261 2HA GLY 42 2HA GLY 42 12.445 -3.271 6.853 262 H LYS 43 H LYS 43 9.940 -3.401 5.192 263 HA LYS 43 HA LYS 43 11.205 -3.265 2.665 264 1HB LYS 43 1HB LYS 43 9.486 -4.950 3.384 265 2HB LYS 43 2HB LYS 43 8.272 -3.690 3.301 266 1HG LYS 43 1HG LYS 43 8.487 -3.451 0.944 267 2HG LYS 43 2HG LYS 43 10.075 -4.193 0.914 268 1HD LYS 43 1HD LYS 43 7.901 -5.945 1.970 269 2HD LYS 43 2HD LYS 43 7.731 -5.503 0.282 270 1HE LYS 43 1HE LYS 43 9.030 -7.550 0.360 271 2HE LYS 43 2HE LYS 43 10.123 -6.260 -0.106 272 1HZ LYS 43 1HZ LYS 43 10.971 -6.168 2.127 273 2HZ LYS 43 2HZ LYS 43 9.829 -7.176 2.703 274 H ILE 44 H ILE 44 11.109 -1.726 1.056 275 HA ILE 44 HA ILE 44 10.663 0.884 1.975 276 HB ILE 44 HB ILE 44 11.533 -0.437 -0.525 277 1HG1 ILE 44 1HG1 ILE 44 13.323 1.323 -0.306 278 2HG1 ILE 44 2HG1 ILE 44 12.553 1.853 1.177 279 1HG2 ILE 44 1HG2 ILE 44 10.383 2.361 -0.485 280 2HG2 ILE 44 2HG2 ILE 44 11.499 1.765 -1.736 281 3HG2 ILE 44 3HG2 ILE 44 9.910 0.992 -1.520 282 1HD1 ILE 44 1HD1 ILE 44 14.441 0.207 1.532 283 2HD1 ILE 44 2HD1 ILE 44 12.889 -0.324 2.225 284 3HD1 ILE 44 3HD1 ILE 44 13.462 -1.020 0.690 285 H CYS 45 H CYS 45 8.827 2.052 2.130 286 HA CYS 45 HA CYS 45 6.472 1.005 0.806 287 1HB CYS 45 1HB CYS 45 5.308 2.789 2.154 288 2HB CYS 45 2HB CYS 45 6.057 1.484 3.053 289 H ARG 46 H ARG 46 8.860 3.645 0.689 290 HA ARG 46 HA ARG 46 7.249 4.955 -1.329 291 1HB ARG 46 1HB ARG 46 7.050 5.884 1.182 292 2HB ARG 46 2HB ARG 46 8.578 6.650 0.800 293 1HG ARG 46 1HG ARG 46 7.614 7.852 -1.076 294 2HG ARG 46 2HG ARG 46 6.143 6.903 -1.016 295 1HD ARG 46 1HD ARG 46 7.075 8.732 1.249 296 2HD ARG 46 2HD ARG 46 5.931 9.217 0.012 297 HE ARG 46 HE ARG 46 4.824 6.877 0.979 298 1HH1 ARG 46 2HH2 ARG 46 5.777 9.965 2.426 299 2HH1 ARG 46 1HH2 ARG 46 4.808 9.742 3.844 300 1HH2 ARG 46 1HH1 ARG 46 3.385 7.818 3.998 301 H ILE 47 H ILE 47 8.502 6.091 -2.904 302 HA ILE 47 HA ILE 47 11.346 5.547 -2.780 303 HB ILE 47 HB ILE 47 9.719 6.788 -4.997 304 1HG1 ILE 47 1HG1 ILE 47 8.729 4.660 -4.562 305 2HG1 ILE 47 2HG1 ILE 47 9.729 4.500 -5.993 306 1HG2 ILE 47 1HG2 ILE 47 12.105 7.213 -5.185 307 2HG2 ILE 47 2HG2 ILE 47 12.453 5.480 -4.975 308 3HG2 ILE 47 3HG2 ILE 47 11.581 6.044 -6.421 309 1HD1 ILE 47 1HD1 ILE 47 11.601 3.629 -4.488 310 2HD1 ILE 47 2HD1 ILE 47 10.412 3.594 -3.163 311 3HD1 ILE 47 3HD1 ILE 47 10.171 2.573 -4.602 312 HA PRO 48 HA PRO 48 12.225 9.650 -1.573 313 1HB PRO 48 1HB PRO 48 14.947 9.528 -1.771 314 2HB PRO 48 2HB PRO 48 14.065 8.999 -0.352 315 1HG PRO 48 1HG PRO 48 15.350 7.362 -2.453 316 2HG PRO 48 2HG PRO 48 14.847 6.885 -0.843 317 1HD PRO 48 1HD PRO 48 13.496 6.305 -3.306 318 2HD PRO 48 2HD PRO 48 12.934 5.929 -1.690 319 H ARG 49 H ARG 49 13.638 11.596 -2.387 320 HA ARG 49 HA ARG 49 14.307 11.116 -5.155 321 1HB ARG 49 1HB ARG 49 13.487 13.425 -5.772 322 2HB ARG 49 2HB ARG 49 12.192 12.340 -5.307 323 1HG ARG 49 1HG ARG 49 12.188 13.305 -3.008 324 2HG ARG 49 2HG ARG 49 13.512 14.368 -3.441 325 1HD ARG 49 1HD ARG 49 12.065 15.398 -5.234 326 2HD ARG 49 2HD ARG 49 10.738 14.372 -4.726 327 HE ARG 49 HE ARG 49 10.425 15.727 -2.832 328 1HH1 ARG 49 2HH2 ARG 49 13.569 16.473 -4.284 329 2HH1 ARG 49 1HH2 ARG 49 13.816 17.891 -3.320 330 1HH2 ARG 49 1HH1 ARG 49 12.160 18.517 -1.705 331 H GLY 50 H GLY 50 15.894 12.879 -5.969 332 1HA GLY 50 1HA GLY 50 17.722 14.175 -5.703 333 2HA GLY 50 2HA GLY 50 17.197 14.557 -4.076 334 H ASP 51 H ASP 51 18.256 13.628 -2.333 335 HA ASP 51 HA ASP 51 19.518 11.069 -2.845 336 1HB ASP 51 1HB ASP 51 21.215 13.006 -2.863 337 2HB ASP 51 2HB ASP 51 20.818 13.269 -1.176 338 H MET 52 H MET 52 16.971 12.096 -1.546 339 HA MET 52 HA MET 52 17.364 12.085 1.236 340 1HB MET 52 1HB MET 52 14.960 11.800 -0.627 341 2HB MET 52 2HB MET 52 14.754 11.678 1.109 342 1HG MET 52 1HG MET 52 16.163 14.056 -0.182 343 2HG MET 52 2HG MET 52 14.427 14.023 0.056 344 1HE MET 52 1HE MET 52 16.994 15.870 1.314 345 2HE MET 52 2HE MET 52 17.421 15.405 2.978 346 3HE MET 52 3HE MET 52 17.905 14.370 1.613 347 HA PRO 53 HA PRO 53 17.098 7.812 2.073 348 1HB PRO 53 1HB PRO 53 15.948 7.768 4.551 349 2HB PRO 53 2HB PRO 53 17.648 8.101 4.290 350 1HG PRO 53 1HG PRO 53 15.475 9.984 4.975 351 2HG PRO 53 2HG PRO 53 17.208 10.205 5.124 352 1HD PRO 53 1HD PRO 53 15.506 11.309 3.095 353 2HD PRO 53 2HD PRO 53 17.252 11.432 3.181 354 H ASP 54 H ASP 54 15.886 5.959 1.787 355 HA ASP 54 HA ASP 54 13.319 6.427 0.789 356 1HB ASP 54 1HB ASP 54 13.152 3.902 0.851 357 2HB ASP 54 2HB ASP 54 14.568 4.506 0.016 358 H ASP 55 H ASP 55 11.247 6.007 1.801 359 HA ASP 55 HA ASP 55 11.304 5.795 4.656 360 1HB ASP 55 1HB ASP 55 9.682 7.250 3.310 361 2HB ASP 55 2HB ASP 55 8.907 5.775 2.767 362 H ARG 56 H ARG 56 10.210 3.986 5.820 363 HA ARG 56 HA ARG 56 10.262 1.589 4.170 364 1HB ARG 56 1HB ARG 56 11.590 2.059 6.884 365 2HB ARG 56 2HB ARG 56 11.389 0.463 6.189 366 1HG ARG 56 1HG ARG 56 12.767 1.042 4.259 367 2HG ARG 56 2HG ARG 56 12.801 2.733 4.718 368 1HD ARG 56 1HD ARG 56 14.112 2.224 6.733 369 2HD ARG 56 2HD ARG 56 13.941 0.501 6.468 370 HE ARG 56 HE ARG 56 15.113 1.706 4.133 371 1HH1 ARG 56 2HH2 ARG 56 15.937 0.920 7.488 372 2HH1 ARG 56 1HH2 ARG 56 17.620 0.691 7.153 373 1HH2 ARG 56 1HH1 ARG 56 18.424 1.007 4.917 374 H CYS 57 H CYS 57 9.019 -0.267 5.096 375 HA CYS 57 HA CYS 57 6.515 0.641 5.849 376 1HB CYS 57 1HB CYS 57 7.806 -1.937 5.335 377 2HB CYS 57 2HB CYS 57 6.525 -2.038 6.527 378 H THR 58 H THR 58 5.305 0.022 7.898 379 HA THR 58 HA THR 58 7.111 0.455 10.177 380 HB THR 58 HB THR 58 4.106 0.983 9.951 381 HG1 THR 58 HG1 THR 58 5.378 2.183 8.354 382 1HG2 THR 58 1HG2 THR 58 6.301 2.217 11.697 383 2HG2 THR 58 2HG2 THR 58 4.570 2.627 11.740 384 3HG2 THR 58 3HG2 THR 58 5.117 1.018 12.270 385 H GLY 59 H GLY 59 5.194 -1.925 8.622 386 1HA GLY 59 1HA GLY 59 4.619 -4.012 9.230 387 2HA GLY 59 2HA GLY 59 5.708 -3.863 10.596 388 H GLN 60 H GLN 60 2.793 -1.850 9.825 389 HA GLN 60 HA GLN 60 1.282 -2.925 11.933 390 1HB GLN 60 1HB GLN 60 3.245 -1.616 13.081 391 2HB GLN 60 2HB GLN 60 2.387 -0.175 12.574 392 1HG GLN 60 1HG GLN 60 1.062 -2.418 14.162 393 2HG GLN 60 2HG GLN 60 1.823 -1.036 14.924 394 1HE2 GLN 60 1HE2 GLN 60 -1.036 -2.213 14.221 395 2HE2 GLN 60 2HE2 GLN 60 -1.966 -0.796 13.865 396 H SER 61 H SER 61 2.103 -0.010 9.949 397 HA SER 61 HA SER 61 -0.746 0.617 9.990 398 1HB SER 61 1HB SER 61 0.850 2.169 11.288 399 2HB SER 61 2HB SER 61 1.514 2.642 9.736 400 HG SER 61 HG SER 61 -1.156 3.047 10.741 401 H ALA 62 H ALA 62 -1.546 1.794 7.989 402 HA ALA 62 HA ALA 62 -0.407 0.208 5.829 403 1HB ALA 62 1HB ALA 62 -3.114 1.434 6.422 404 2HB ALA 62 2HB ALA 62 -2.708 0.816 4.803 405 3HB ALA 62 3HB ALA 62 -2.690 -0.281 6.205 406 H ASP 63 H ASP 63 -1.476 3.618 6.577 407 HA ASP 63 HA ASP 63 0.010 4.691 4.475 408 1HB ASP 63 1HB ASP 63 0.169 6.708 6.019 409 2HB ASP 63 2HB ASP 63 -1.460 6.135 5.722 410 H CYS 64 H CYS 64 2.274 5.386 4.470 411 HA CYS 64 HA CYS 64 3.907 4.260 6.587 412 1HB CYS 64 1HB CYS 64 4.293 4.509 3.873 413 2HB CYS 64 2HB CYS 64 5.241 5.842 4.505 414 HA PRO 65 HA PRO 65 4.273 8.255 8.421 415 1HB PRO 65 1HB PRO 65 6.377 7.770 10.097 416 2HB PRO 65 2HB PRO 65 4.718 7.377 10.503 417 1HG PRO 65 1HG PRO 65 6.905 5.564 9.688 418 2HG PRO 65 2HG PRO 65 5.399 5.174 10.493 419 1HD PRO 65 1HD PRO 65 6.023 4.753 7.726 420 2HD PRO 65 2HD PRO 65 4.480 4.471 8.507 421 H ARG 66 H ARG 66 7.591 7.046 8.172 422 HA ARG 66 HA ARG 66 8.274 9.168 6.443 423 1HB ARG 66 1HB ARG 66 7.888 10.455 8.551 424 2HB ARG 66 2HB ARG 66 9.014 9.416 9.403 425 1HG ARG 66 1HG ARG 66 10.192 11.455 8.778 426 2HG ARG 66 2HG ARG 66 10.838 10.138 7.819 427 1HD ARG 66 1HD ARG 66 10.380 12.229 6.474 428 2HD ARG 66 2HD ARG 66 9.543 10.815 5.865 429 HE ARG 66 HE ARG 66 7.487 11.778 6.479 430 1HH1 ARG 66 2HH2 ARG 66 10.119 13.565 8.038 431 2HH1 ARG 66 1HH2 ARG 66 9.096 14.863 8.558 432 1HH2 ARG 66 1HH1 ARG 66 6.756 14.788 8.049 433 H TYR 67 H TYR 67 9.492 7.142 9.218 434 HA TYR 67 HA TYR 67 11.008 5.577 7.363 435 1HB TYR 67 1HB TYR 67 12.361 7.740 8.042 436 2HB TYR 67 2HB TYR 67 12.404 7.070 9.660 437 HD1 TYR 67 HD1 TYR 67 13.733 5.049 10.154 438 HD2 TYR 67 HD2 TYR 67 13.719 6.805 6.252 439 HE1 TYR 67 HE1 TYR 67 15.810 3.717 9.539 440 HE2 TYR 67 HE2 TYR 67 15.795 5.468 5.651 441 HH TYR 67 HH TYR 67 17.099 3.063 7.879 442 H HIS 68 H HIS 68 12.022 3.668 8.457 443 HA HIS 68 HA HIS 68 11.581 3.427 11.273 444 1HB HIS 68 1HB HIS 68 9.593 2.424 9.510 445 2HB HIS 68 2HB HIS 68 10.465 1.034 10.129 446 HD1 HIS 68 HD1 HIS 68 9.152 4.272 11.748 447 HD2 HIS 68 HD2 HIS 68 9.218 0.123 12.364 448 HE1 HIS 68 HE1 HIS 68 7.899 3.854 13.931 Start of MODEL 17 1 1H GLY 1 1H GLY 1 -19.498 -0.104 4.749 2 2H GLY 1 2H GLY 1 -20.480 -1.335 4.236 3 3H GLY 1 3H GLY 1 -20.606 0.166 3.548 4 1HA GLY 1 1HA GLY 1 -22.392 -0.348 5.114 5 2HA GLY 1 2HA GLY 1 -21.163 -0.422 6.362 6 H LYS 2 H LYS 2 -21.311 1.438 7.612 7 HA LYS 2 HA LYS 2 -21.304 3.981 6.217 8 1HB LYS 2 1HB LYS 2 -21.454 3.099 9.079 9 2HB LYS 2 2HB LYS 2 -20.875 4.714 8.722 10 1HG LYS 2 1HG LYS 2 -23.261 4.898 9.013 11 2HG LYS 2 2HG LYS 2 -22.959 5.069 7.295 12 1HD LYS 2 1HD LYS 2 -23.659 2.796 6.843 13 2HD LYS 2 2HD LYS 2 -23.633 2.372 8.543 14 1HE LYS 2 1HE LYS 2 -25.514 3.951 8.981 15 2HE LYS 2 2HE LYS 2 -25.524 4.425 7.293 16 1HZ LYS 2 1HZ LYS 2 -27.182 2.687 7.788 17 2HZ LYS 2 2HZ LYS 2 -26.103 2.149 6.693 18 H GLU 3 H GLU 3 -19.153 1.563 6.333 19 HA GLU 3 HA GLU 3 -17.139 3.524 5.779 20 1HB GLU 3 1HB GLU 3 -17.059 2.219 8.263 21 2HB GLU 3 2HB GLU 3 -15.936 1.298 7.282 22 1HG GLU 3 1HG GLU 3 -15.878 4.342 7.528 23 2HG GLU 3 2HG GLU 3 -14.889 3.266 8.495 24 H CYS 4 H CYS 4 -15.442 2.672 4.339 25 HA CYS 4 HA CYS 4 -15.921 -0.094 3.507 26 1HB CYS 4 1HB CYS 4 -15.082 2.205 1.729 27 2HB CYS 4 2HB CYS 4 -15.178 0.524 1.242 28 H ASP 5 H ASP 5 -14.008 -1.361 3.277 29 HA ASP 5 HA ASP 5 -11.702 -0.254 4.529 30 1HB ASP 5 1HB ASP 5 -12.550 -2.946 3.465 31 2HB ASP 5 2HB ASP 5 -10.832 -2.662 3.670 32 H CYS 6 H CYS 6 -13.010 -0.660 1.309 33 HA CYS 6 HA CYS 6 -10.419 0.185 0.233 34 1HB CYS 6 1HB CYS 6 -12.511 -1.409 -1.258 35 2HB CYS 6 2HB CYS 6 -10.949 -0.896 -1.865 36 H SER 7 H SER 7 -10.579 1.843 -1.465 37 HA SER 7 HA SER 7 -12.988 3.397 -1.200 38 1HB SER 7 1HB SER 7 -10.503 4.064 -2.829 39 2HB SER 7 2HB SER 7 -11.741 5.178 -2.284 40 HG SER 7 HG SER 7 -11.088 4.753 -0.075 41 H SER 8 H SER 8 -11.509 1.072 -3.326 42 HA SER 8 HA SER 8 -13.279 1.925 -5.478 43 1HB SER 8 1HB SER 8 -10.743 0.234 -5.540 44 2HB SER 8 2HB SER 8 -11.782 0.471 -6.932 45 HG SER 8 HG SER 8 -10.568 2.642 -5.447 46 HA PRO 9 HA PRO 9 -15.326 -1.967 -4.968 47 1HB PRO 9 1HB PRO 9 -16.759 -2.000 -7.295 48 2HB PRO 9 2HB PRO 9 -17.308 -1.186 -5.844 49 1HG PRO 9 1HG PRO 9 -16.191 -0.013 -8.316 50 2HG PRO 9 2HG PRO 9 -17.122 0.768 -7.054 51 1HD PRO 9 1HD PRO 9 -14.288 0.952 -7.461 52 2HD PRO 9 2HD PRO 9 -15.203 1.637 -6.133 53 H GLU 10 H GLU 10 -13.302 -1.122 -7.605 54 HA GLU 10 HA GLU 10 -13.271 -3.708 -8.713 55 1HB GLU 10 1HB GLU 10 -12.677 -1.633 -9.972 56 2HB GLU 10 2HB GLU 10 -11.250 -1.437 -8.975 57 1HG GLU 10 1HG GLU 10 -10.274 -3.504 -9.810 58 2HG GLU 10 2HG GLU 10 -11.768 -3.963 -10.601 59 H ASN 11 H ASN 11 -11.774 -2.215 -5.938 60 HA ASN 11 HA ASN 11 -9.366 -3.512 -5.874 61 1HB ASN 11 1HB ASN 11 -10.236 -1.660 -4.314 62 2HB ASN 11 2HB ASN 11 -11.129 -2.895 -3.448 63 1HD2 ASN 11 1HD2 ASN 11 -8.659 -1.068 -3.017 64 2HD2 ASN 11 2HD2 ASN 11 -7.492 -2.102 -2.261 65 HA PRO 12 HA PRO 12 -11.044 -7.532 -5.463 66 1HB PRO 12 1HB PRO 12 -8.729 -8.975 -5.632 67 2HB PRO 12 2HB PRO 12 -9.579 -8.359 -7.036 68 1HG PRO 12 1HG PRO 12 -7.088 -7.364 -5.792 69 2HG PRO 12 2HG PRO 12 -7.714 -7.050 -7.399 70 1HD PRO 12 1HD PRO 12 -7.787 -5.270 -5.150 71 2HD PRO 12 2HD PRO 12 -8.515 -5.004 -6.722 72 H CYS 13 H CYS 13 -9.024 -6.074 -3.209 73 HA CYS 13 HA CYS 13 -8.921 -8.215 -1.383 74 1HB CYS 13 1HB CYS 13 -8.748 -5.245 -0.843 75 2HB CYS 13 2HB CYS 13 -8.269 -6.526 0.253 76 H CYS 14 H CYS 14 -11.341 -5.854 -2.389 77 HA CYS 14 HA CYS 14 -12.922 -6.465 -0.001 78 1HB CYS 14 1HB CYS 14 -12.836 -4.039 -1.786 79 2HB CYS 14 2HB CYS 14 -14.207 -4.365 -0.744 80 H ASP 15 H ASP 15 -15.145 -7.173 -0.338 81 HA ASP 15 HA ASP 15 -15.966 -8.062 -2.832 82 1HB ASP 15 1HB ASP 15 -17.053 -8.719 -0.706 83 2HB ASP 15 2HB ASP 15 -17.572 -7.068 -0.431 84 H ALA 16 H ALA 16 -17.348 -6.999 -4.437 85 HA ALA 16 HA ALA 16 -16.473 -4.351 -4.815 86 1HB ALA 16 1HB ALA 16 -16.804 -5.959 -6.645 87 2HB ALA 16 2HB ALA 16 -18.548 -6.025 -6.289 88 3HB ALA 16 3HB ALA 16 -17.819 -4.517 -6.893 89 H ALA 17 H ALA 17 -19.419 -5.829 -3.478 90 HA ALA 17 HA ALA 17 -20.961 -3.430 -3.937 91 1HB ALA 17 1HB ALA 17 -21.897 -5.719 -4.257 92 2HB ALA 17 2HB ALA 17 -21.666 -6.032 -2.520 93 3HB ALA 17 3HB ALA 17 -22.805 -4.773 -3.053 94 H THR 18 H THR 18 -19.691 -5.361 -1.137 95 HA THR 18 HA THR 18 -20.772 -3.330 0.658 96 HB THR 18 HB THR 18 -20.012 -5.178 2.348 97 HG1 THR 18 HG1 THR 18 -19.545 -7.182 1.222 98 1HG2 THR 18 1HG2 THR 18 -22.408 -4.969 1.533 99 2HG2 THR 18 2HG2 THR 18 -21.984 -6.018 0.159 100 3HG2 THR 18 3HG2 THR 18 -21.913 -6.655 1.819 101 H CYS 19 H CYS 19 -17.888 -3.908 -1.040 102 HA CYS 19 HA CYS 19 -16.019 -2.758 -1.014 103 1HB CYS 19 1HB CYS 19 -16.066 -0.464 -0.267 104 2HB CYS 19 2HB CYS 19 -17.549 -0.868 -1.110 105 H LYS 20 H LYS 20 -16.416 -4.849 1.015 106 HA LYS 20 HA LYS 20 -14.598 -3.817 3.068 107 1HB LYS 20 1HB LYS 20 -17.269 -4.343 3.553 108 2HB LYS 20 2HB LYS 20 -16.497 -5.843 4.027 109 1HG LYS 20 1HG LYS 20 -16.202 -4.705 6.012 110 2HG LYS 20 2HG LYS 20 -14.756 -4.139 5.201 111 1HD LYS 20 1HD LYS 20 -16.487 -2.271 4.266 112 2HD LYS 20 2HD LYS 20 -17.327 -2.675 5.750 113 1HE LYS 20 1HE LYS 20 -14.383 -1.865 5.598 114 2HE LYS 20 2HE LYS 20 -15.689 -0.776 6.022 115 1HZ LYS 20 1HZ LYS 20 -14.827 -3.170 7.547 116 2HZ LYS 20 2HZ LYS 20 -14.782 -1.620 8.046 117 H LEU 21 H LEU 21 -13.303 -5.573 4.117 118 HA LEU 21 HA LEU 21 -12.041 -6.890 2.011 119 1HB LEU 21 1HB LEU 21 -11.750 -7.298 4.991 120 2HB LEU 21 2HB LEU 21 -10.627 -7.857 3.767 121 HG LEU 21 HG LEU 21 -11.299 -4.929 4.072 122 1HD1 LEU 21 1HD1 LEU 21 -9.298 -4.685 5.477 123 2HD1 LEU 21 2HD1 LEU 21 -10.544 -5.690 6.256 124 3HD1 LEU 21 3HD1 LEU 21 -9.116 -6.455 5.519 125 1HD2 LEU 21 1HD2 LEU 21 -10.219 -5.604 1.983 126 2HD2 LEU 21 2HD2 LEU 21 -9.139 -4.598 2.979 127 3HD2 LEU 21 3HD2 LEU 21 -8.896 -6.360 2.902 128 H ARG 22 H ARG 22 -12.267 -8.894 1.107 129 HA ARG 22 HA ARG 22 -14.267 -10.612 2.189 130 1HB ARG 22 1HB ARG 22 -12.360 -11.533 0.040 131 2HB ARG 22 2HB ARG 22 -14.085 -11.808 0.173 132 1HG ARG 22 1HG ARG 22 -14.317 -9.220 -0.197 133 2HG ARG 22 2HG ARG 22 -12.654 -9.288 -0.745 134 1HD ARG 22 1HD ARG 22 -14.986 -10.885 -1.911 135 2HD ARG 22 2HD ARG 22 -14.211 -9.504 -2.662 136 HE ARG 22 HE ARG 22 -12.105 -11.259 -2.204 137 1HH1 ARG 22 2HH2 ARG 22 -15.097 -11.297 -4.091 138 2HH1 ARG 22 1HH2 ARG 22 -14.601 -12.621 -5.091 139 1HH2 ARG 22 1HH1 ARG 22 -12.417 -13.565 -4.786 140 HA PRO 23 HA PRO 23 -10.561 -13.450 2.409 141 1HB PRO 23 1HB PRO 23 -7.995 -12.588 2.035 142 2HB PRO 23 2HB PRO 23 -9.013 -13.161 0.729 143 1HG PRO 23 1HG PRO 23 -8.243 -10.386 1.399 144 2HG PRO 23 2HG PRO 23 -8.887 -11.014 -0.106 145 1HD PRO 23 1HD PRO 23 -10.316 -9.517 1.879 146 2HD PRO 23 2HD PRO 23 -10.985 -10.243 0.432 147 H GLY 24 H GLY 24 -8.460 -14.099 3.808 148 1HA GLY 24 1HA GLY 24 -8.679 -12.890 6.382 149 2HA GLY 24 2HA GLY 24 -7.438 -13.992 5.819 150 H ALA 25 H ALA 25 -8.558 -10.564 5.302 151 HA ALA 25 HA ALA 25 -5.762 -9.916 4.672 152 1HB ALA 25 1HB ALA 25 -6.893 -9.441 2.715 153 2HB ALA 25 2HB ALA 25 -8.418 -9.077 3.556 154 3HB ALA 25 3HB ALA 25 -7.094 -7.887 3.560 155 H GLN 26 H GLN 26 -5.098 -7.643 5.275 156 HA GLN 26 HA GLN 26 -6.358 -6.941 7.797 157 1HB GLN 26 1HB GLN 26 -3.644 -6.211 6.616 158 2HB GLN 26 2HB GLN 26 -4.250 -5.556 8.125 159 1HG GLN 26 1HG GLN 26 -4.395 -7.815 9.104 160 2HG GLN 26 2HG GLN 26 -3.955 -8.546 7.574 161 1HE2 GLN 26 1HE2 GLN 26 -2.879 -7.110 10.465 162 2HE2 GLN 26 2HE2 GLN 26 -1.171 -7.127 10.176 163 H CYS 27 H CYS 27 -5.276 -5.594 4.622 164 HA CYS 27 HA CYS 27 -7.022 -3.313 5.114 165 1HB CYS 27 1HB CYS 27 -5.241 -1.816 4.162 166 2HB CYS 27 2HB CYS 27 -4.980 -2.394 5.795 167 H GLY 28 H GLY 28 -7.379 -2.087 2.963 168 1HA GLY 28 1HA GLY 28 -7.287 -3.998 0.715 169 2HA GLY 28 2HA GLY 28 -8.449 -2.702 0.921 170 H GLU 29 H GLU 29 -6.301 -0.782 1.910 171 HA GLU 29 HA GLU 29 -4.922 -0.357 -0.595 172 1HB GLU 29 1HB GLU 29 -6.967 1.558 0.598 173 2HB GLU 29 2HB GLU 29 -5.784 2.058 -0.596 174 1HG GLU 29 1HG GLU 29 -6.663 0.094 -2.056 175 2HG GLU 29 2HG GLU 29 -8.001 -0.004 -0.928 176 H GLY 30 H GLY 30 -3.365 1.582 -0.406 177 1HA GLY 30 1HA GLY 30 -2.348 3.036 1.363 178 2HA GLY 30 2HA GLY 30 -2.286 1.587 2.347 179 H LEU 31 H LEU 31 -0.030 3.270 1.399 180 HA LEU 31 HA LEU 31 1.195 2.090 -0.831 181 1HB LEU 31 1HB LEU 31 2.340 3.689 1.463 182 2HB LEU 31 2HB LEU 31 3.216 3.267 0.004 183 HG LEU 31 HG LEU 31 0.701 4.958 0.095 184 1HD1 LEU 31 1HD1 LEU 31 3.582 5.810 -0.307 185 2HD1 LEU 31 2HD1 LEU 31 2.147 6.861 -0.370 186 3HD1 LEU 31 3HD1 LEU 31 2.608 6.077 1.160 187 1HD2 LEU 31 1HD2 LEU 31 0.738 3.913 -2.012 188 2HD2 LEU 31 2HD2 LEU 31 1.441 5.527 -2.275 189 3HD2 LEU 31 3HD2 LEU 31 2.501 4.100 -2.172 190 H CYS 32 H CYS 32 1.103 1.288 2.640 191 HA CYS 32 HA CYS 32 3.333 -0.532 2.282 192 1HB CYS 32 1HB CYS 32 1.875 0.511 4.706 193 2HB CYS 32 2HB CYS 32 3.000 -0.830 4.803 194 H CYS 33 H CYS 33 0.149 -0.589 1.543 195 HA CYS 33 HA CYS 33 -0.549 -3.013 2.959 196 1HB CYS 33 1HB CYS 33 -2.143 -1.101 2.726 197 2HB CYS 33 2HB CYS 33 -2.196 -1.402 1.000 198 H GLU 34 H GLU 34 0.699 -4.678 2.019 199 HA GLU 34 HA GLU 34 0.381 -4.942 -0.868 200 1HB GLU 34 1HB GLU 34 2.582 -6.063 0.923 201 2HB GLU 34 2HB GLU 34 2.475 -6.292 -0.811 202 1HG GLU 34 1HG GLU 34 2.551 -3.772 -1.098 203 2HG GLU 34 2HG GLU 34 2.791 -3.617 0.631 204 H GLN 35 H GLN 35 -0.494 -6.850 -1.705 205 HA GLN 35 HA GLN 35 -1.788 -8.595 -1.702 206 1HB GLN 35 1HB GLN 35 -0.092 -9.545 0.649 207 2HB GLN 35 2HB GLN 35 -1.102 -10.567 -0.353 208 1HG GLN 35 1HG GLN 35 0.256 -9.847 -2.370 209 2HG GLN 35 2HG GLN 35 1.310 -8.946 -1.298 210 1HE2 GLN 35 1HE2 GLN 35 2.344 -10.130 0.472 211 2HE2 GLN 35 2HE2 GLN 35 2.859 -11.764 0.218 212 H CYS 36 H CYS 36 -2.693 -6.291 -0.173 213 HA CYS 36 HA CYS 36 -4.476 -5.761 0.992 214 1HB CYS 36 1HB CYS 36 -5.172 -8.678 1.304 215 2HB CYS 36 2HB CYS 36 -6.248 -7.297 1.376 216 H LYS 37 H LYS 37 -1.756 -6.678 2.143 217 HA LYS 37 HA LYS 37 -2.656 -6.857 4.915 218 1HB LYS 37 1HB LYS 37 -0.768 -8.775 3.537 219 2HB LYS 37 2HB LYS 37 -0.760 -8.542 5.273 220 1HG LYS 37 1HG LYS 37 -3.209 -9.112 5.343 221 2HG LYS 37 2HG LYS 37 -3.184 -9.384 3.612 222 1HD LYS 37 1HD LYS 37 -1.267 -10.868 5.448 223 2HD LYS 37 2HD LYS 37 -2.904 -11.446 5.206 224 1HE LYS 37 1HE LYS 37 -2.497 -11.484 2.718 225 2HE LYS 37 2HE LYS 37 -0.845 -10.969 2.997 226 1HZ LYS 37 1HZ LYS 37 -0.503 -13.003 4.315 227 2HZ LYS 37 2HZ LYS 37 -2.036 -13.482 4.046 228 H PHE 38 H PHE 38 -0.724 -6.404 6.436 229 HA PHE 38 HA PHE 38 0.512 -4.014 5.478 230 1HB PHE 38 1HB PHE 38 0.474 -5.713 8.024 231 2HB PHE 38 2HB PHE 38 1.580 -4.359 7.905 232 HD1 PHE 38 HD1 PHE 38 -2.001 -4.833 6.932 233 HD2 PHE 38 HD2 PHE 38 0.827 -2.588 9.162 234 HE1 PHE 38 HE1 PHE 38 -3.824 -3.279 7.679 235 HE2 PHE 38 HE2 PHE 38 -0.996 -1.034 9.909 236 HZ PHE 38 HZ PHE 38 -3.301 -1.398 9.159 237 H SER 39 H SER 39 2.600 -3.699 4.784 238 HA SER 39 HA SER 39 4.001 -5.899 3.893 239 1HB SER 39 1HB SER 39 5.611 -4.349 3.103 240 2HB SER 39 2HB SER 39 4.113 -3.441 3.112 241 HG SER 39 HG SER 39 6.309 -3.297 4.971 242 H ARG 40 H ARG 40 6.369 -6.442 4.519 243 HA ARG 40 HA ARG 40 6.690 -6.677 7.292 244 1HB ARG 40 1HB ARG 40 8.954 -7.511 6.723 245 2HB ARG 40 2HB ARG 40 7.761 -8.220 5.652 246 1HG ARG 40 1HG ARG 40 9.110 -7.512 3.955 247 2HG ARG 40 2HG ARG 40 8.440 -5.923 4.259 248 1HD ARG 40 1HD ARG 40 10.297 -5.391 5.811 249 2HD ARG 40 2HD ARG 40 10.940 -7.011 5.640 250 HE ARG 40 HE ARG 40 10.771 -6.028 3.020 251 1HH1 ARG 40 2HH2 ARG 40 12.419 -5.039 5.997 252 2HH1 ARG 40 1HH2 ARG 40 13.747 -4.304 5.163 253 1HH2 ARG 40 1HH1 ARG 40 13.761 -4.278 2.767 254 H ALA 41 H ALA 41 8.738 -5.749 8.447 255 HA ALA 41 HA ALA 41 8.444 -2.901 8.179 256 1HB ALA 41 1HB ALA 41 10.108 -4.526 10.143 257 2HB ALA 41 2HB ALA 41 9.568 -2.840 10.324 258 3HB ALA 41 3HB ALA 41 8.378 -4.163 10.358 259 H GLY 42 H GLY 42 9.788 -1.585 7.054 260 1HA GLY 42 1HA GLY 42 12.013 -0.786 6.777 261 2HA GLY 42 2HA GLY 42 12.597 -2.438 6.764 262 H LYS 43 H LYS 43 9.772 -2.698 5.066 263 HA LYS 43 HA LYS 43 10.984 -2.722 2.529 264 1HB LYS 43 1HB LYS 43 9.040 -4.105 3.177 265 2HB LYS 43 2HB LYS 43 8.048 -2.666 3.291 266 1HG LYS 43 1HG LYS 43 7.565 -3.338 1.107 267 2HG LYS 43 2HG LYS 43 8.879 -2.217 0.811 268 1HD LYS 43 1HD LYS 43 9.624 -4.050 -0.424 269 2HD LYS 43 2HD LYS 43 10.410 -4.376 1.107 270 1HE LYS 43 1HE LYS 43 8.467 -5.850 1.758 271 2HE LYS 43 2HE LYS 43 7.749 -5.564 0.185 272 1HZ LYS 43 1HZ LYS 43 10.391 -6.843 0.649 273 2HZ LYS 43 2HZ LYS 43 9.038 -7.609 0.164 274 H ILE 44 H ILE 44 11.548 -1.057 1.242 275 HA ILE 44 HA ILE 44 10.947 1.594 1.900 276 HB ILE 44 HB ILE 44 12.239 0.143 -0.340 277 1HG1 ILE 44 1HG1 ILE 44 13.956 2.003 0.173 278 2HG1 ILE 44 2HG1 ILE 44 12.972 2.354 1.579 279 1HG2 ILE 44 1HG2 ILE 44 12.499 2.283 -1.610 280 2HG2 ILE 44 2HG2 ILE 44 10.858 1.596 -1.640 281 3HG2 ILE 44 3HG2 ILE 44 11.223 2.983 -0.586 282 1HD1 ILE 44 1HD1 ILE 44 13.254 0.094 2.445 283 2HD1 ILE 44 2HD1 ILE 44 14.049 -0.428 0.939 284 3HD1 ILE 44 3HD1 ILE 44 14.862 0.728 2.020 285 H CYS 45 H CYS 45 9.097 2.732 1.676 286 HA CYS 45 HA CYS 45 7.046 1.724 -0.068 287 1HB CYS 45 1HB CYS 45 6.997 4.339 1.429 288 2HB CYS 45 2HB CYS 45 5.642 3.392 0.846 289 H ARG 46 H ARG 46 9.538 4.335 0.067 290 HA ARG 46 HA ARG 46 8.441 5.401 -2.388 291 1HB ARG 46 1HB ARG 46 7.424 6.501 -0.243 292 2HB ARG 46 2HB ARG 46 9.006 7.217 -0.003 293 1HG ARG 46 1HG ARG 46 8.890 8.303 -2.227 294 2HG ARG 46 2HG ARG 46 7.359 7.518 -2.559 295 1HD ARG 46 1HD ARG 46 7.841 9.470 -0.256 296 2HD ARG 46 2HD ARG 46 7.088 9.895 -1.779 297 HE ARG 46 HE ARG 46 5.251 8.300 -1.225 298 1HH1 ARG 46 2HH2 ARG 46 7.529 8.439 1.431 299 2HH1 ARG 46 1HH2 ARG 46 6.326 8.649 2.659 300 1HH2 ARG 46 1HH1 ARG 46 4.007 8.490 2.035 301 H ILE 47 H ILE 47 10.026 6.409 -3.702 302 HA ILE 47 HA ILE 47 12.732 5.885 -2.862 303 HB ILE 47 HB ILE 47 11.699 7.012 -5.465 304 1HG1 ILE 47 1HG1 ILE 47 10.571 4.944 -5.179 305 2HG1 ILE 47 2HG1 ILE 47 11.901 4.649 -6.282 306 1HG2 ILE 47 1HG2 ILE 47 14.083 7.381 -5.104 307 2HG2 ILE 47 2HG2 ILE 47 14.313 5.650 -4.757 308 3HG2 ILE 47 3HG2 ILE 47 13.810 6.173 -6.383 309 1HD1 ILE 47 1HD1 ILE 47 11.758 3.939 -3.324 310 2HD1 ILE 47 2HD1 ILE 47 11.920 2.831 -4.707 311 3HD1 ILE 47 3HD1 ILE 47 13.278 3.889 -4.251 312 HA PRO 48 HA PRO 48 13.482 10.033 -1.726 313 1HB PRO 48 1HB PRO 48 16.173 9.826 -1.290 314 2HB PRO 48 2HB PRO 48 14.970 9.413 -0.083 315 1HG PRO 48 1HG PRO 48 16.631 7.612 -1.737 316 2HG PRO 48 2HG PRO 48 15.757 7.252 -0.261 317 1HD PRO 48 1HD PRO 48 14.977 6.551 -2.932 318 2HD PRO 48 2HD PRO 48 14.050 6.295 -1.467 319 H ARG 49 H ARG 49 14.876 11.960 -2.363 320 HA ARG 49 HA ARG 49 16.324 11.314 -4.784 321 1HB ARG 49 1HB ARG 49 15.664 13.547 -5.761 322 2HB ARG 49 2HB ARG 49 14.307 12.452 -5.585 323 1HG ARG 49 1HG ARG 49 13.661 13.563 -3.452 324 2HG ARG 49 2HG ARG 49 15.044 14.632 -3.575 325 1HD ARG 49 1HD ARG 49 14.142 15.517 -5.757 326 2HD ARG 49 2HD ARG 49 12.739 14.483 -5.578 327 HE ARG 49 HE ARG 49 11.886 15.933 -3.940 328 1HH1 ARG 49 2HH2 ARG 49 15.303 16.689 -4.492 329 2HH1 ARG 49 1HH2 ARG 49 15.255 18.159 -3.577 330 1HH2 ARG 49 1HH1 ARG 49 13.203 18.822 -2.529 331 H GLY 50 H GLY 50 18.046 13.071 -5.258 332 1HA GLY 50 1HA GLY 50 19.721 14.428 -4.597 333 2HA GLY 50 2HA GLY 50 18.762 14.912 -3.211 334 H ASP 51 H ASP 51 19.310 14.150 -1.180 335 HA ASP 51 HA ASP 51 20.716 11.613 -1.121 336 1HB ASP 51 1HB ASP 51 22.240 13.716 -0.787 337 2HB ASP 51 2HB ASP 51 21.433 13.896 0.758 338 H MET 52 H MET 52 17.880 12.580 -0.678 339 HA MET 52 HA MET 52 17.445 12.753 2.091 340 1HB MET 52 1HB MET 52 15.706 12.191 -0.358 341 2HB MET 52 2HB MET 52 15.010 12.154 1.250 342 1HG MET 52 1HG MET 52 16.614 14.548 0.255 343 2HG MET 52 2HG MET 52 14.893 14.406 -0.037 344 1HE MET 52 1HE MET 52 13.148 15.160 1.540 345 2HE MET 52 2HE MET 52 13.316 13.502 2.164 346 3HE MET 52 3HE MET 52 13.214 14.873 3.295 347 HA PRO 53 HA PRO 53 17.166 8.528 3.142 348 1HB PRO 53 1HB PRO 53 15.352 8.551 5.186 349 2HB PRO 53 2HB PRO 53 17.037 8.986 5.395 350 1HG PRO 53 1HG PRO 53 14.667 10.750 5.285 351 2HG PRO 53 2HG PRO 53 16.268 11.101 5.905 352 1HD PRO 53 1HD PRO 53 15.173 11.959 3.397 353 2HD PRO 53 2HD PRO 53 16.811 12.210 3.966 354 H ASP 54 H ASP 54 16.210 6.598 2.603 355 HA ASP 54 HA ASP 54 13.958 6.837 0.958 356 1HB ASP 54 1HB ASP 54 13.960 4.254 1.232 357 2HB ASP 54 2HB ASP 54 15.369 4.992 0.495 358 H ASP 55 H ASP 55 11.743 6.484 1.470 359 HA ASP 55 HA ASP 55 11.132 6.541 4.251 360 1HB ASP 55 1HB ASP 55 9.954 7.656 2.079 361 2HB ASP 55 2HB ASP 55 9.011 6.180 2.143 362 H ARG 56 H ARG 56 10.154 4.797 5.442 363 HA ARG 56 HA ARG 56 10.193 2.294 3.957 364 1HB ARG 56 1HB ARG 56 11.454 2.929 6.668 365 2HB ARG 56 2HB ARG 56 11.232 1.290 6.089 366 1HG ARG 56 1HG ARG 56 12.695 1.660 4.189 367 2HG ARG 56 2HG ARG 56 12.718 3.392 4.457 368 1HD ARG 56 1HD ARG 56 13.982 3.132 6.535 369 2HD ARG 56 2HD ARG 56 13.782 1.391 6.504 370 HE ARG 56 HE ARG 56 15.021 2.056 4.062 371 1HH1 ARG 56 2HH2 ARG 56 15.794 2.218 7.516 372 2HH1 ARG 56 1HH2 ARG 56 17.507 2.221 7.259 373 1HH2 ARG 56 1HH1 ARG 56 18.358 2.075 5.024 374 H CYS 57 H CYS 57 8.707 0.656 4.710 375 HA CYS 57 HA CYS 57 6.500 1.624 6.208 376 1HB CYS 57 1HB CYS 57 7.195 -1.145 5.210 377 2HB CYS 57 2HB CYS 57 5.690 -0.733 6.009 378 H THR 58 H THR 58 5.931 1.083 8.384 379 HA THR 58 HA THR 58 8.083 0.020 10.017 380 HB THR 58 HB THR 58 6.292 0.590 11.825 381 HG1 THR 58 HG1 THR 58 4.554 1.884 10.881 382 1HG2 THR 58 1HG2 THR 58 6.521 3.080 11.492 383 2HG2 THR 58 2HG2 THR 58 8.081 2.237 11.338 384 3HG2 THR 58 3HG2 THR 58 7.211 2.772 9.881 385 H GLY 59 H GLY 59 5.258 -1.134 8.333 386 1HA GLY 59 1HA GLY 59 4.276 -3.185 8.352 387 2HA GLY 59 2HA GLY 59 5.391 -3.722 9.593 388 H GLN 60 H GLN 60 4.080 -0.703 10.503 389 HA GLN 60 HA GLN 60 2.096 -2.097 12.123 390 1HB GLN 60 1HB GLN 60 3.806 0.345 12.751 391 2HB GLN 60 2HB GLN 60 2.450 -0.147 13.746 392 1HG GLN 60 1HG GLN 60 3.500 -2.347 14.161 393 2HG GLN 60 2HG GLN 60 4.813 -1.960 13.069 394 1HE2 GLN 60 1HE2 GLN 60 3.273 -1.214 16.123 395 2HE2 GLN 60 2HE2 GLN 60 4.609 -0.418 16.884 396 H SER 61 H SER 61 2.208 -0.456 9.355 397 HA SER 61 HA SER 61 -0.209 0.992 9.834 398 1HB SER 61 1HB SER 61 0.746 3.158 8.962 399 2HB SER 61 2HB SER 61 1.345 2.704 10.544 400 HG SER 61 HG SER 61 2.697 2.468 8.002 401 H ALA 62 H ALA 62 -1.442 1.057 7.941 402 HA ALA 62 HA ALA 62 -0.424 -0.492 5.768 403 1HB ALA 62 1HB ALA 62 -2.730 -0.732 6.531 404 2HB ALA 62 2HB ALA 62 -3.045 0.991 6.218 405 3HB ALA 62 3HB ALA 62 -2.722 -0.116 4.862 406 H ASP 63 H ASP 63 -0.835 2.959 6.544 407 HA ASP 63 HA ASP 63 0.209 3.588 3.926 408 1HB ASP 63 1HB ASP 63 -1.520 5.048 5.058 409 2HB ASP 63 2HB ASP 63 -0.357 5.399 6.321 410 H CYS 64 H CYS 64 2.262 5.019 3.883 411 HA CYS 64 HA CYS 64 4.184 3.916 5.728 412 1HB CYS 64 1HB CYS 64 4.340 4.379 3.096 413 2HB CYS 64 2HB CYS 64 4.962 5.915 3.664 414 HA PRO 65 HA PRO 65 4.096 7.606 8.125 415 1HB PRO 65 1HB PRO 65 6.175 7.037 9.804 416 2HB PRO 65 2HB PRO 65 4.540 6.464 10.074 417 1HG PRO 65 1HG PRO 65 6.894 4.962 9.101 418 2HG PRO 65 2HG PRO 65 5.398 4.343 9.773 419 1HD PRO 65 1HD PRO 65 6.147 4.389 7.005 420 2HD PRO 65 2HD PRO 65 4.606 3.878 7.666 421 H ARG 66 H ARG 66 7.477 6.627 7.692 422 HA ARG 66 HA ARG 66 8.098 8.984 6.326 423 1HB ARG 66 1HB ARG 66 7.554 10.008 8.544 424 2HB ARG 66 2HB ARG 66 8.712 8.951 9.326 425 1HG ARG 66 1HG ARG 66 10.570 9.963 8.069 426 2HG ARG 66 2HG ARG 66 9.457 10.921 7.115 427 1HD ARG 66 1HD ARG 66 9.666 11.141 10.156 428 2HD ARG 66 2HD ARG 66 10.573 12.161 9.057 429 HE ARG 66 HE ARG 66 7.867 12.314 8.237 430 1HH1 ARG 66 2HH2 ARG 66 9.834 13.235 11.037 431 2HH1 ARG 66 1HH2 ARG 66 8.761 14.502 11.531 432 1HH2 ARG 66 1HH1 ARG 66 6.790 14.940 10.240 433 H TYR 67 H TYR 67 9.302 6.716 8.907 434 HA TYR 67 HA TYR 67 11.230 5.595 7.136 435 1HB TYR 67 1HB TYR 67 12.151 7.905 7.947 436 2HB TYR 67 2HB TYR 67 12.133 7.248 9.572 437 HD1 TYR 67 HD1 TYR 67 13.786 5.613 10.290 438 HD2 TYR 67 HD2 TYR 67 13.765 7.083 6.271 439 HE1 TYR 67 HE1 TYR 67 16.110 4.653 9.919 440 HE2 TYR 67 HE2 TYR 67 16.090 6.117 5.914 441 HH TYR 67 HH TYR 67 17.629 4.787 6.730 442 H HIS 68 H HIS 68 12.620 3.938 8.328 443 HA HIS 68 HA HIS 68 11.742 3.316 10.991 444 1HB HIS 68 1HB HIS 68 10.008 2.212 9.701 445 2HB HIS 68 2HB HIS 68 11.201 1.430 8.683 446 HD1 HIS 68 HD1 HIS 68 10.144 1.480 12.365 447 HD2 HIS 68 HD2 HIS 68 11.990 -1.045 9.570 448 HE1 HIS 68 HE1 HIS 68 10.460 -0.767 13.531 Start of MODEL 18 1 1H GLY 1 1H GLY 1 -19.426 4.206 10.605 2 2H GLY 1 2H GLY 1 -20.284 4.965 11.801 3 3H GLY 1 3H GLY 1 -20.113 3.318 11.822 4 1HA GLY 1 1HA GLY 1 -22.246 3.627 11.075 5 2HA GLY 1 2HA GLY 1 -21.747 4.973 10.070 6 H LYS 2 H LYS 2 -22.651 4.004 8.134 7 HA LYS 2 HA LYS 2 -21.672 1.675 6.988 8 1HB LYS 2 1HB LYS 2 -22.354 2.638 4.889 9 2HB LYS 2 2HB LYS 2 -23.543 3.032 6.113 10 1HG LYS 2 1HG LYS 2 -23.305 5.182 5.379 11 2HG LYS 2 2HG LYS 2 -21.839 5.193 6.341 12 1HD LYS 2 1HD LYS 2 -20.696 4.178 4.195 13 2HD LYS 2 2HD LYS 2 -22.123 4.746 3.351 14 1HE LYS 2 1HE LYS 2 -20.729 6.614 3.148 15 2HE LYS 2 2HE LYS 2 -21.625 7.037 4.594 16 1HZ LYS 2 1HZ LYS 2 -19.727 5.927 5.852 17 2HZ LYS 2 2HZ LYS 2 -18.882 5.929 4.460 18 H GLU 3 H GLU 3 -19.778 1.126 5.886 19 HA GLU 3 HA GLU 3 -17.680 3.082 5.865 20 1HB GLU 3 1HB GLU 3 -18.101 1.476 8.182 21 2HB GLU 3 2HB GLU 3 -16.703 0.796 7.373 22 1HG GLU 3 1HG GLU 3 -15.867 2.508 8.851 23 2HG GLU 3 2HG GLU 3 -15.733 3.150 7.225 24 H CYS 4 H CYS 4 -15.645 2.181 4.884 25 HA CYS 4 HA CYS 4 -16.067 -0.376 3.555 26 1HB CYS 4 1HB CYS 4 -15.274 2.174 2.137 27 2HB CYS 4 2HB CYS 4 -15.173 0.571 1.439 28 H ASP 5 H ASP 5 -14.136 -1.580 3.426 29 HA ASP 5 HA ASP 5 -11.974 -0.605 4.955 30 1HB ASP 5 1HB ASP 5 -12.301 -3.076 3.191 31 2HB ASP 5 2HB ASP 5 -10.888 -2.787 4.185 32 H CYS 6 H CYS 6 -12.947 -0.627 1.572 33 HA CYS 6 HA CYS 6 -10.306 0.439 0.874 34 1HB CYS 6 1HB CYS 6 -12.197 -1.004 -0.993 35 2HB CYS 6 2HB CYS 6 -10.609 -0.375 -1.385 36 H SER 7 H SER 7 -10.409 2.215 -0.776 37 HA SER 7 HA SER 7 -12.787 3.777 -0.405 38 1HB SER 7 1HB SER 7 -10.388 4.532 -2.108 39 2HB SER 7 2HB SER 7 -11.531 5.603 -1.322 40 HG SER 7 HG SER 7 -10.693 4.893 0.752 41 H SER 8 H SER 8 -11.251 1.692 -2.803 42 HA SER 8 HA SER 8 -13.025 2.775 -4.845 43 1HB SER 8 1HB SER 8 -10.428 1.198 -5.128 44 2HB SER 8 2HB SER 8 -11.425 1.711 -6.475 45 HG SER 8 HG SER 8 -11.063 3.928 -5.864 46 HA PRO 9 HA PRO 9 -14.886 -1.229 -5.021 47 1HB PRO 9 1HB PRO 9 -16.187 -1.012 -7.414 48 2HB PRO 9 2HB PRO 9 -16.849 -0.413 -5.905 49 1HG PRO 9 1HG PRO 9 -15.651 1.111 -8.137 50 2HG PRO 9 2HG PRO 9 -16.682 1.687 -6.843 51 1HD PRO 9 1HD PRO 9 -13.841 2.024 -7.054 52 2HD PRO 9 2HD PRO 9 -14.856 2.498 -5.706 53 H GLU 10 H GLU 10 -12.705 0.015 -7.335 54 HA GLU 10 HA GLU 10 -12.551 -2.460 -8.738 55 1HB GLU 10 1HB GLU 10 -10.804 0.038 -8.865 56 2HB GLU 10 2HB GLU 10 -10.684 -1.315 -9.971 57 1HG GLU 10 1HG GLU 10 -13.187 0.389 -9.555 58 2HG GLU 10 2HG GLU 10 -12.074 0.552 -10.898 59 H ASN 11 H ASN 11 -11.328 -1.240 -5.783 60 HA ASN 11 HA ASN 11 -8.789 -2.305 -5.748 61 1HB ASN 11 1HB ASN 11 -9.911 -0.787 -4.001 62 2HB ASN 11 2HB ASN 11 -10.745 -2.204 -3.395 63 1HD2 ASN 11 1HD2 ASN 11 -8.288 -0.250 -2.775 64 2HD2 ASN 11 2HD2 ASN 11 -7.150 -1.306 -2.005 65 HA PRO 12 HA PRO 12 -10.130 -6.431 -6.126 66 1HB PRO 12 1HB PRO 12 -7.702 -7.674 -6.289 67 2HB PRO 12 2HB PRO 12 -8.462 -6.873 -7.650 68 1HG PRO 12 1HG PRO 12 -6.189 -5.960 -5.995 69 2HG PRO 12 2HG PRO 12 -6.683 -5.406 -7.583 70 1HD PRO 12 1HD PRO 12 -7.111 -4.061 -5.085 71 2HD PRO 12 2HD PRO 12 -7.706 -3.567 -6.658 72 H CYS 13 H CYS 13 -8.435 -5.281 -3.457 73 HA CYS 13 HA CYS 13 -8.377 -7.745 -2.054 74 1HB CYS 13 1HB CYS 13 -8.244 -4.921 -0.976 75 2HB CYS 13 2HB CYS 13 -7.824 -6.384 -0.107 76 H CYS 14 H CYS 14 -10.760 -5.282 -2.825 77 HA CYS 14 HA CYS 14 -12.450 -6.199 -0.617 78 1HB CYS 14 1HB CYS 14 -12.222 -3.575 -2.055 79 2HB CYS 14 2HB CYS 14 -13.736 -4.022 -1.292 80 H ASP 15 H ASP 15 -14.603 -6.952 -1.141 81 HA ASP 15 HA ASP 15 -15.293 -7.555 -3.757 82 1HB ASP 15 1HB ASP 15 -16.429 -8.526 -1.792 83 2HB ASP 15 2HB ASP 15 -17.014 -6.947 -1.309 84 H ALA 16 H ALA 16 -16.647 -6.358 -5.280 85 HA ALA 16 HA ALA 16 -15.930 -3.631 -5.263 86 1HB ALA 16 1HB ALA 16 -17.800 -5.223 -7.066 87 2HB ALA 16 2HB ALA 16 -17.148 -3.606 -7.423 88 3HB ALA 16 3HB ALA 16 -16.050 -5.000 -7.301 89 H ALA 17 H ALA 17 -18.843 -5.460 -4.330 90 HA ALA 17 HA ALA 17 -20.526 -3.136 -4.632 91 1HB ALA 17 1HB ALA 17 -22.319 -4.697 -4.067 92 2HB ALA 17 2HB ALA 17 -21.246 -5.436 -5.280 93 3HB ALA 17 3HB ALA 17 -21.130 -5.927 -3.574 94 H THR 18 H THR 18 -19.024 -5.117 -2.029 95 HA THR 18 HA THR 18 -20.451 -3.469 -0.056 96 HB THR 18 HB THR 18 -19.688 -5.515 1.418 97 HG1 THR 18 HG1 THR 18 -19.741 -6.824 -1.148 98 1HG2 THR 18 1HG2 THR 18 -21.654 -5.845 -0.907 99 2HG2 THR 18 2HG2 THR 18 -21.496 -7.011 0.429 100 3HG2 THR 18 3HG2 THR 18 -22.051 -5.352 0.757 101 H CYS 19 H CYS 19 -17.455 -3.707 -1.623 102 HA CYS 19 HA CYS 19 -15.644 -2.502 -1.318 103 1HB CYS 19 1HB CYS 19 -15.848 -0.337 -0.247 104 2HB CYS 19 2HB CYS 19 -17.230 -0.671 -1.273 105 H LYS 20 H LYS 20 -16.048 -4.865 0.375 106 HA LYS 20 HA LYS 20 -14.413 -4.055 2.666 107 1HB LYS 20 1HB LYS 20 -17.096 -4.748 2.885 108 2HB LYS 20 2HB LYS 20 -16.264 -6.244 3.261 109 1HG LYS 20 1HG LYS 20 -15.166 -5.335 5.130 110 2HG LYS 20 2HG LYS 20 -15.225 -3.698 4.508 111 1HD LYS 20 1HD LYS 20 -17.883 -4.970 5.036 112 2HD LYS 20 2HD LYS 20 -16.904 -4.653 6.456 113 1HE LYS 20 1HE LYS 20 -18.057 -2.622 6.233 114 2HE LYS 20 2HE LYS 20 -16.565 -2.258 5.390 115 1HZ LYS 20 1HZ LYS 20 -18.581 -1.647 4.108 116 2HZ LYS 20 2HZ LYS 20 -17.659 -2.713 3.292 117 H LEU 21 H LEU 21 -13.099 -5.878 3.549 118 HA LEU 21 HA LEU 21 -11.703 -6.862 1.332 119 1HB LEU 21 1HB LEU 21 -11.430 -7.563 4.258 120 2HB LEU 21 2HB LEU 21 -10.254 -7.909 3.007 121 HG LEU 21 HG LEU 21 -11.124 -5.075 3.546 122 1HD1 LEU 21 1HD1 LEU 21 -8.968 -6.593 5.042 123 2HD1 LEU 21 2HD1 LEU 21 -9.240 -4.834 5.112 124 3HD1 LEU 21 3HD1 LEU 21 -10.485 -5.953 5.718 125 1HD2 LEU 21 1HD2 LEU 21 -8.537 -6.245 2.483 126 2HD2 LEU 21 2HD2 LEU 21 -9.846 -5.547 1.499 127 3HD2 LEU 21 3HD2 LEU 21 -8.941 -4.518 2.633 128 H ARG 22 H ARG 22 -11.790 -8.766 0.223 129 HA ARG 22 HA ARG 22 -13.764 -10.655 1.007 130 1HB ARG 22 1HB ARG 22 -11.697 -11.239 -1.123 131 2HB ARG 22 2HB ARG 22 -13.400 -11.647 -1.106 132 1HG ARG 22 1HG ARG 22 -13.821 -9.064 -1.212 133 2HG ARG 22 2HG ARG 22 -12.131 -8.940 -1.663 134 1HD ARG 22 1HD ARG 22 -14.234 -10.606 -3.132 135 2HD ARG 22 2HD ARG 22 -13.611 -9.059 -3.670 136 HE ARG 22 HE ARG 22 -11.314 -10.569 -3.339 137 1HH1 ARG 22 2HH2 ARG 22 -14.233 -10.806 -5.324 138 2HH1 ARG 22 1HH2 ARG 22 -13.548 -11.956 -6.422 139 1HH2 ARG 22 1HH1 ARG 22 -11.267 -12.638 -6.133 140 HA PRO 23 HA PRO 23 -9.940 -13.364 1.187 141 1HB PRO 23 1HB PRO 23 -7.405 -12.344 1.112 142 2HB PRO 23 2HB PRO 23 -8.288 -12.825 -0.324 143 1HG PRO 23 1HG PRO 23 -7.730 -10.102 0.684 144 2HG PRO 23 2HG PRO 23 -8.220 -10.600 -0.924 145 1HD PRO 23 1HD PRO 23 -9.879 -9.390 1.079 146 2HD PRO 23 2HD PRO 23 -10.393 -9.992 -0.484 147 H GLY 24 H GLY 24 -7.958 -14.088 2.677 148 1HA GLY 24 1HA GLY 24 -8.504 -13.232 5.343 149 2HA GLY 24 2HA GLY 24 -7.174 -14.231 4.791 150 H ALA 25 H ALA 25 -8.327 -10.773 4.632 151 HA ALA 25 HA ALA 25 -5.503 -10.042 4.259 152 1HB ALA 25 1HB ALA 25 -6.789 -7.983 3.133 153 2HB ALA 25 2HB ALA 25 -6.442 -9.477 2.230 154 3HB ALA 25 3HB ALA 25 -8.058 -9.214 2.927 155 H GLN 26 H GLN 26 -4.985 -7.763 5.012 156 HA GLN 26 HA GLN 26 -6.459 -7.274 7.470 157 1HB GLN 26 1HB GLN 26 -3.655 -6.459 6.596 158 2HB GLN 26 2HB GLN 26 -4.400 -5.898 8.079 159 1HG GLN 26 1HG GLN 26 -4.603 -8.193 8.923 160 2HG GLN 26 2HG GLN 26 -4.072 -8.854 7.390 161 1HE2 GLN 26 1HE2 GLN 26 -3.170 -7.577 10.412 162 2HE2 GLN 26 2HE2 GLN 26 -1.447 -7.606 10.234 163 H CYS 27 H CYS 27 -5.143 -5.708 4.496 164 HA CYS 27 HA CYS 27 -6.928 -3.464 4.999 165 1HB CYS 27 1HB CYS 27 -5.075 -1.893 4.359 166 2HB CYS 27 2HB CYS 27 -4.972 -2.604 5.958 167 H GLY 28 H GLY 28 -7.113 -2.091 2.930 168 1HA GLY 28 1HA GLY 28 -6.570 -3.741 0.536 169 2HA GLY 28 2HA GLY 28 -7.907 -2.623 0.710 170 H GLU 29 H GLU 29 -5.620 -0.933 2.314 171 HA GLU 29 HA GLU 29 -4.540 0.294 -0.054 172 1HB GLU 29 1HB GLU 29 -6.688 1.591 1.668 173 2HB GLU 29 2HB GLU 29 -5.614 2.532 0.653 174 1HG GLU 29 1HG GLU 29 -6.349 1.096 -1.326 175 2HG GLU 29 2HG GLU 29 -7.533 0.345 -0.275 176 H GLY 30 H GLY 30 -2.994 2.069 0.483 177 1HA GLY 30 1HA GLY 30 -2.006 3.307 2.384 178 2HA GLY 30 2HA GLY 30 -1.990 1.786 3.253 179 H LEU 31 H LEU 31 0.324 3.492 2.580 180 HA LEU 31 HA LEU 31 1.569 2.529 0.238 181 1HB LEU 31 1HB LEU 31 2.378 4.211 2.576 182 2HB LEU 31 2HB LEU 31 3.608 3.614 1.479 183 HG LEU 31 HG LEU 31 2.753 5.938 1.021 184 1HD1 LEU 31 1HD1 LEU 31 2.736 5.670 -1.401 185 2HD1 LEU 31 2HD1 LEU 31 3.969 4.625 -0.656 186 3HD1 LEU 31 3HD1 LEU 31 2.433 3.926 -1.223 187 1HD2 LEU 31 1HD2 LEU 31 0.275 4.501 0.034 188 2HD2 LEU 31 2HD2 LEU 31 0.373 5.476 1.520 189 3HD2 LEU 31 3HD2 LEU 31 0.618 6.245 -0.066 190 H CYS 32 H CYS 32 1.348 1.401 3.575 191 HA CYS 32 HA CYS 32 3.622 -0.367 3.127 192 1HB CYS 32 1HB CYS 32 3.576 1.073 5.159 193 2HB CYS 32 2HB CYS 32 2.140 0.224 5.697 194 H CYS 33 H CYS 33 0.500 -0.356 2.294 195 HA CYS 33 HA CYS 33 -0.207 -2.928 3.437 196 1HB CYS 33 1HB CYS 33 -1.854 -1.060 3.359 197 2HB CYS 33 2HB CYS 33 -1.811 -1.129 1.609 198 H GLU 34 H GLU 34 0.747 -4.648 2.381 199 HA GLU 34 HA GLU 34 0.645 -4.551 -0.528 200 1HB GLU 34 1HB GLU 34 2.962 -5.516 1.203 201 2HB GLU 34 2HB GLU 34 2.845 -5.826 -0.518 202 1HG GLU 34 1HG GLU 34 2.889 -3.437 -1.029 203 2HG GLU 34 2HG GLU 34 2.734 -3.015 0.665 204 H GLN 35 H GLN 35 0.094 -6.529 -1.561 205 HA GLN 35 HA GLN 35 -1.144 -8.307 -1.713 206 1HB GLN 35 1HB GLN 35 1.065 -9.251 -0.710 207 2HB GLN 35 2HB GLN 35 0.172 -9.423 0.788 208 1HG GLN 35 1HG GLN 35 -1.579 -10.530 -1.088 209 2HG GLN 35 2HG GLN 35 -0.011 -11.012 -1.705 210 1HE2 GLN 35 1HE2 GLN 35 -1.964 -10.868 1.251 211 2HE2 GLN 35 2HE2 GLN 35 -1.354 -12.306 1.997 212 H CYS 36 H CYS 36 -2.185 -6.056 -0.138 213 HA CYS 36 HA CYS 36 -4.037 -5.582 0.938 214 1HB CYS 36 1HB CYS 36 -4.776 -8.509 0.928 215 2HB CYS 36 2HB CYS 36 -5.849 -7.130 1.074 216 H LYS 37 H LYS 37 -1.455 -6.478 2.262 217 HA LYS 37 HA LYS 37 -2.570 -6.975 4.909 218 1HB LYS 37 1HB LYS 37 -0.594 -8.753 3.480 219 2HB LYS 37 2HB LYS 37 -0.625 -8.653 5.229 220 1HG LYS 37 1HG LYS 37 -3.115 -9.188 5.147 221 2HG LYS 37 2HG LYS 37 -2.955 -9.447 3.422 222 1HD LYS 37 1HD LYS 37 -2.675 -11.629 4.227 223 2HD LYS 37 2HD LYS 37 -1.008 -11.103 4.099 224 1HE LYS 37 1HE LYS 37 -1.008 -10.484 6.521 225 2HE LYS 37 2HE LYS 37 -2.683 -10.983 6.654 226 1HZ LYS 37 1HZ LYS 37 -0.414 -12.764 5.940 227 2HZ LYS 37 2HZ LYS 37 -1.228 -12.776 7.351 228 H PHE 38 H PHE 38 -0.761 -6.668 6.618 229 HA PHE 38 HA PHE 38 0.551 -4.205 5.981 230 1HB PHE 38 1HB PHE 38 0.271 -6.108 8.359 231 2HB PHE 38 2HB PHE 38 1.401 -4.772 8.456 232 HD1 PHE 38 HD1 PHE 38 -2.083 -5.084 7.128 233 HD2 PHE 38 HD2 PHE 38 0.560 -3.103 9.794 234 HE1 PHE 38 HE1 PHE 38 -3.945 -3.560 7.842 235 HE2 PHE 38 HE2 PHE 38 -1.303 -1.579 10.507 236 HZ PHE 38 HZ PHE 38 -3.533 -1.826 9.523 237 H SER 39 H SER 39 2.515 -4.067 5.010 238 HA SER 39 HA SER 39 4.162 -6.313 4.748 239 1HB SER 39 1HB SER 39 4.456 -4.778 3.021 240 2HB SER 39 2HB SER 39 4.342 -3.389 4.083 241 HG SER 39 HG SER 39 6.472 -3.741 4.811 242 H ARG 40 H ARG 40 6.652 -6.088 5.400 243 HA ARG 40 HA ARG 40 6.474 -5.976 8.254 244 1HB ARG 40 1HB ARG 40 8.558 -7.034 6.295 245 2HB ARG 40 2HB ARG 40 8.879 -6.972 8.017 246 1HG ARG 40 1HG ARG 40 7.895 -9.028 8.100 247 2HG ARG 40 2HG ARG 40 6.377 -8.161 7.977 248 1HD ARG 40 1HD ARG 40 6.607 -8.308 5.425 249 2HD ARG 40 2HD ARG 40 7.978 -9.370 5.675 250 HE ARG 40 HE ARG 40 6.518 -11.092 6.320 251 1HH1 ARG 40 2HH2 ARG 40 4.768 -8.013 6.403 252 2HH1 ARG 40 1HH2 ARG 40 3.213 -8.758 6.566 253 1HH2 ARG 40 1HH1 ARG 40 3.064 -11.148 6.684 254 H ALA 41 H ALA 41 8.181 -4.899 9.591 255 HA ALA 41 HA ALA 41 8.578 -2.258 8.819 256 1HB ALA 41 1HB ALA 41 8.481 -3.029 11.150 257 2HB ALA 41 2HB ALA 41 9.989 -3.947 10.925 258 3HB ALA 41 3HB ALA 41 10.010 -2.169 10.845 259 H GLY 42 H GLY 42 10.112 -1.247 7.597 260 1HA GLY 42 1HA GLY 42 12.449 -0.920 7.217 261 2HA GLY 42 2HA GLY 42 12.677 -2.658 7.211 262 H LYS 43 H LYS 43 10.023 -2.963 5.641 263 HA LYS 43 HA LYS 43 11.270 -3.048 3.110 264 1HB LYS 43 1HB LYS 43 9.188 -4.350 4.301 265 2HB LYS 43 2HB LYS 43 8.321 -3.252 3.248 266 1HG LYS 43 1HG LYS 43 10.509 -4.279 1.712 267 2HG LYS 43 2HG LYS 43 9.807 -5.650 2.547 268 1HD LYS 43 1HD LYS 43 8.553 -5.502 0.531 269 2HD LYS 43 2HD LYS 43 7.504 -4.782 1.735 270 1HE LYS 43 1HE LYS 43 7.788 -2.616 0.906 271 2HE LYS 43 2HE LYS 43 9.408 -2.933 0.317 272 1HZ LYS 43 1HZ LYS 43 8.467 -4.213 -1.504 273 2HZ LYS 43 2HZ LYS 43 6.952 -4.051 -0.929 274 H ILE 44 H ILE 44 11.097 -1.705 1.317 275 HA ILE 44 HA ILE 44 10.742 1.003 1.970 276 HB ILE 44 HB ILE 44 11.044 -0.345 -0.716 277 1HG1 ILE 44 1HG1 ILE 44 12.920 -0.990 0.531 278 2HG1 ILE 44 2HG1 ILE 44 13.460 0.392 -0.400 279 1HG2 ILE 44 1HG2 ILE 44 11.979 1.894 -1.385 280 2HG2 ILE 44 2HG2 ILE 44 10.223 1.855 -1.091 281 3HG2 ILE 44 3HG2 ILE 44 11.315 2.545 0.134 282 1HD1 ILE 44 1HD1 ILE 44 14.272 0.823 1.790 283 2HD1 ILE 44 2HD1 ILE 44 12.805 1.823 1.678 284 3HD1 ILE 44 3HD1 ILE 44 12.761 0.274 2.552 285 H CYS 45 H CYS 45 8.890 2.124 2.192 286 HA CYS 45 HA CYS 45 6.489 0.963 1.063 287 1HB CYS 45 1HB CYS 45 5.304 2.614 2.439 288 2HB CYS 45 2HB CYS 45 6.363 1.577 3.375 289 H ARG 46 H ARG 46 8.787 3.647 0.700 290 HA ARG 46 HA ARG 46 7.212 4.591 -1.535 291 1HB ARG 46 1HB ARG 46 6.933 5.949 0.752 292 2HB ARG 46 2HB ARG 46 8.489 6.627 0.315 293 1HG ARG 46 1HG ARG 46 7.611 7.450 -1.818 294 2HG ARG 46 2HG ARG 46 6.096 6.601 -1.580 295 1HD ARG 46 1HD ARG 46 7.102 8.761 0.330 296 2HD ARG 46 2HD ARG 46 6.056 9.107 -1.033 297 HE ARG 46 HE ARG 46 4.326 7.678 -0.003 298 1HH1 ARG 46 2HH2 ARG 46 7.171 7.792 2.058 299 2HH1 ARG 46 1HH2 ARG 46 6.277 7.984 3.530 300 1HH2 ARG 46 1HH1 ARG 46 3.879 7.840 3.452 301 H ILE 47 H ILE 47 8.503 5.387 -3.268 302 HA ILE 47 HA ILE 47 11.344 4.943 -2.995 303 HB ILE 47 HB ILE 47 9.686 5.804 -5.368 304 1HG1 ILE 47 1HG1 ILE 47 9.102 3.562 -4.350 305 2HG1 ILE 47 2HG1 ILE 47 9.572 3.546 -6.038 306 1HG2 ILE 47 1HG2 ILE 47 11.617 5.115 -6.705 307 2HG2 ILE 47 2HG2 ILE 47 12.035 6.436 -5.587 308 3HG2 ILE 47 3HG2 ILE 47 12.530 4.767 -5.217 309 1HD1 ILE 47 1HD1 ILE 47 11.553 3.023 -3.781 310 2HD1 ILE 47 2HD1 ILE 47 10.637 1.730 -4.592 311 3HD1 ILE 47 3HD1 ILE 47 11.785 2.724 -5.521 312 HA PRO 48 HA PRO 48 12.188 9.179 -2.346 313 1HB PRO 48 1HB PRO 48 14.912 9.055 -2.515 314 2HB PRO 48 2HB PRO 48 14.027 8.712 -1.042 315 1HG PRO 48 1HG PRO 48 15.337 6.822 -2.900 316 2HG PRO 48 2HG PRO 48 14.829 6.559 -1.243 317 1HD PRO 48 1HD PRO 48 13.497 5.644 -3.613 318 2HD PRO 48 2HD PRO 48 12.930 5.482 -1.963 319 H ARG 49 H ARG 49 12.138 10.982 -3.618 320 HA ARG 49 HA ARG 49 13.293 10.627 -6.227 321 1HB ARG 49 1HB ARG 49 11.229 11.938 -6.106 322 2HB ARG 49 2HB ARG 49 11.897 12.980 -4.864 323 1HG ARG 49 1HG ARG 49 13.458 13.992 -6.401 324 2HG ARG 49 2HG ARG 49 13.189 12.755 -7.612 325 1HD ARG 49 1HD ARG 49 10.874 13.541 -7.971 326 2HD ARG 49 2HD ARG 49 11.027 14.695 -6.661 327 HE ARG 49 HE ARG 49 12.119 14.967 -9.365 328 1HH1 ARG 49 2HH2 ARG 49 12.507 16.012 -6.003 329 2HH1 ARG 49 1HH2 ARG 49 13.234 17.527 -6.427 330 1HH2 ARG 49 1HH1 ARG 49 13.595 18.048 -8.738 331 H GLY 50 H GLY 50 15.477 10.958 -6.523 332 1HA GLY 50 1HA GLY 50 17.393 12.181 -6.570 333 2HA GLY 50 2HA GLY 50 16.681 13.361 -5.486 334 H ASP 51 H ASP 51 17.819 13.526 -3.585 335 HA ASP 51 HA ASP 51 19.476 11.210 -3.002 336 1HB ASP 51 1HB ASP 51 20.391 13.607 -3.607 337 2HB ASP 51 2HB ASP 51 19.932 14.032 -1.969 338 H MET 52 H MET 52 16.591 12.353 -2.056 339 HA MET 52 HA MET 52 17.013 12.477 0.763 340 1HB MET 52 1HB MET 52 14.653 12.905 0.853 341 2HB MET 52 2HB MET 52 15.137 13.607 -0.679 342 1HG MET 52 1HG MET 52 14.521 11.335 -1.760 343 2HG MET 52 2HG MET 52 13.779 10.913 -0.229 344 1HE MET 52 1HE MET 52 10.772 13.182 0.127 345 2HE MET 52 2HE MET 52 11.612 11.689 0.613 346 3HE MET 52 3HE MET 52 12.338 13.275 0.966 347 HA PRO 53 HA PRO 53 16.788 8.371 1.712 348 1HB PRO 53 1HB PRO 53 15.534 8.271 4.138 349 2HB PRO 53 2HB PRO 53 17.191 8.805 3.936 350 1HG PRO 53 1HG PRO 53 14.772 10.425 4.449 351 2HG PRO 53 2HG PRO 53 16.453 10.866 4.665 352 1HD PRO 53 1HD PRO 53 14.728 11.674 2.521 353 2HD PRO 53 2HD PRO 53 16.439 12.020 2.676 354 H ASP 54 H ASP 54 15.822 6.365 1.469 355 HA ASP 54 HA ASP 54 13.232 6.422 0.435 356 1HB ASP 54 1HB ASP 54 13.386 3.888 0.789 357 2HB ASP 54 2HB ASP 54 14.651 4.598 -0.193 358 H ASP 55 H ASP 55 11.218 6.081 1.489 359 HA ASP 55 HA ASP 55 11.290 6.151 4.347 360 1HB ASP 55 1HB ASP 55 9.657 7.415 2.757 361 2HB ASP 55 2HB ASP 55 8.832 5.880 2.567 362 H ARG 56 H ARG 56 10.265 4.456 5.709 363 HA ARG 56 HA ARG 56 10.381 1.911 4.301 364 1HB ARG 56 1HB ARG 56 11.763 2.765 6.884 365 2HB ARG 56 2HB ARG 56 11.538 1.074 6.483 366 1HG ARG 56 1HG ARG 56 12.846 1.302 4.436 367 2HG ARG 56 2HG ARG 56 12.889 3.047 4.588 368 1HD ARG 56 1HD ARG 56 14.251 2.877 6.646 369 2HD ARG 56 2HD ARG 56 14.122 1.130 6.625 370 HE ARG 56 HE ARG 56 15.185 1.985 4.108 371 1HH1 ARG 56 2HH2 ARG 56 16.142 1.835 7.516 372 2HH1 ARG 56 1HH2 ARG 56 17.828 1.658 7.164 373 1HH2 ARG 56 1HH1 ARG 56 18.552 1.622 4.879 374 H CYS 57 H CYS 57 9.161 0.139 5.327 375 HA CYS 57 HA CYS 57 6.699 1.044 6.266 376 1HB CYS 57 1HB CYS 57 7.971 -1.555 5.700 377 2HB CYS 57 2HB CYS 57 6.707 -1.611 6.912 378 H THR 58 H THR 58 5.751 0.912 8.392 379 HA THR 58 HA THR 58 7.721 1.058 10.521 380 HB THR 58 HB THR 58 4.733 1.388 10.879 381 HG1 THR 58 HG1 THR 58 6.682 3.087 9.490 382 1HG2 THR 58 1HG2 THR 58 5.490 3.358 12.203 383 2HG2 THR 58 2HG2 THR 58 6.300 1.881 12.779 384 3HG2 THR 58 3HG2 THR 58 7.175 3.028 11.737 385 H GLY 59 H GLY 59 5.544 -1.263 9.112 386 1HA GLY 59 1HA GLY 59 5.022 -3.370 9.718 387 2HA GLY 59 2HA GLY 59 6.221 -3.279 10.993 388 H GLN 60 H GLN 60 3.845 -0.699 10.969 389 HA GLN 60 HA GLN 60 2.448 -2.030 13.136 390 1HB GLN 60 1HB GLN 60 4.079 0.516 13.322 391 2HB GLN 60 2HB GLN 60 2.717 0.264 14.396 392 1HG GLN 60 1HG GLN 60 3.702 -1.673 15.393 393 2HG GLN 60 2HG GLN 60 4.836 -1.889 14.076 394 1HE2 GLN 60 1HE2 GLN 60 6.589 -0.451 13.830 395 2HE2 GLN 60 2HE2 GLN 60 7.226 0.453 15.165 396 H SER 61 H SER 61 1.931 -1.021 10.242 397 HA SER 61 HA SER 61 -0.432 0.425 10.658 398 1HB SER 61 1HB SER 61 1.001 2.298 11.213 399 2HB SER 61 2HB SER 61 2.046 1.993 9.840 400 HG SER 61 HG SER 61 0.742 3.625 9.118 401 H ALA 62 H ALA 62 -1.570 0.774 8.609 402 HA ALA 62 HA ALA 62 -0.579 -0.848 6.455 403 1HB ALA 62 1HB ALA 62 -3.045 0.916 6.748 404 2HB ALA 62 2HB ALA 62 -2.740 -0.214 5.407 405 3HB ALA 62 3HB ALA 62 -2.958 -0.835 7.062 406 H ASP 63 H ASP 63 -0.302 2.451 7.512 407 HA ASP 63 HA ASP 63 0.436 3.213 4.795 408 1HB ASP 63 1HB ASP 63 -1.652 4.333 5.568 409 2HB ASP 63 2HB ASP 63 -0.823 4.916 6.997 410 H CYS 64 H CYS 64 2.176 4.966 4.750 411 HA CYS 64 HA CYS 64 4.096 4.259 6.796 412 1HB CYS 64 1HB CYS 64 4.252 4.554 4.041 413 2HB CYS 64 2HB CYS 64 5.037 5.998 4.649 414 HA PRO 65 HA PRO 65 3.809 8.295 8.542 415 1HB PRO 65 1HB PRO 65 6.078 8.278 10.065 416 2HB PRO 65 2HB PRO 65 4.562 7.576 10.595 417 1HG PRO 65 1HG PRO 65 7.006 6.211 9.644 418 2HG PRO 65 2HG PRO 65 5.667 5.551 10.561 419 1HD PRO 65 1HD PRO 65 6.171 5.193 7.760 420 2HD PRO 65 2HD PRO 65 4.772 4.631 8.653 421 H ARG 66 H ARG 66 7.264 7.722 8.023 422 HA ARG 66 HA ARG 66 7.408 9.839 6.178 423 1HB ARG 66 1HB ARG 66 6.940 11.123 8.298 424 2HB ARG 66 2HB ARG 66 8.364 10.410 9.031 425 1HG ARG 66 1HG ARG 66 8.899 11.656 6.390 426 2HG ARG 66 2HG ARG 66 8.314 12.793 7.589 427 1HD ARG 66 1HD ARG 66 10.652 10.874 8.037 428 2HD ARG 66 2HD ARG 66 10.831 12.555 7.573 429 HE ARG 66 HE ARG 66 10.094 11.542 10.223 430 1HH1 ARG 66 2HH2 ARG 66 9.896 14.347 8.068 431 2HH1 ARG 66 1HH2 ARG 66 9.802 15.493 9.364 432 1HH2 ARG 66 1HH1 ARG 66 9.808 14.706 11.628 433 H TYR 67 H TYR 67 9.263 8.324 8.955 434 HA TYR 67 HA TYR 67 10.569 6.718 6.950 435 1HB TYR 67 1HB TYR 67 12.009 8.801 7.280 436 2HB TYR 67 2HB TYR 67 12.034 8.490 9.005 437 HD1 TYR 67 HD1 TYR 67 13.454 6.761 9.954 438 HD2 TYR 67 HD2 TYR 67 13.292 7.376 5.723 439 HE1 TYR 67 HE1 TYR 67 15.539 5.336 9.660 440 HE2 TYR 67 HE2 TYR 67 15.378 5.948 5.444 441 HH TYR 67 HH TYR 67 16.948 4.477 8.275 442 H HIS 68 H HIS 68 11.223 4.691 7.763 443 HA HIS 68 HA HIS 68 10.709 2.932 8.997 444 1HB HIS 68 1HB HIS 68 12.805 3.767 10.024 445 2HB HIS 68 2HB HIS 68 11.864 4.655 11.207 446 HD1 HIS 68 HD1 HIS 68 12.211 1.011 10.038 447 HD2 HIS 68 HD2 HIS 68 11.442 3.245 13.504 448 HE1 HIS 68 HE1 HIS 68 12.054 -0.670 11.951
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