NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
651268 | 6vpn | 30720 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 1HT LYS 1 9.613 13.915 4.772 2 H2 LYS 1 2HT LYS 1 9.464 12.250 5.013 3 H3 LYS 1 3HT LYS 1 8.385 13.075 4.023 4 HA LYS 1 HA LYS 1 9.999 13.604 2.426 5 HB2 LYS 1 2HB LYS 1 12.318 12.814 2.601 6 HB3 LYS 1 1HB LYS 1 11.921 13.932 3.895 7 HG2 LYS 1 2HG LYS 1 11.669 12.063 5.444 8 HG3 LYS 1 1HG LYS 1 12.034 10.924 4.149 9 HD2 LYS 1 2HD LYS 1 13.901 13.071 5.177 10 HD3 LYS 1 1HD LYS 1 13.959 11.373 5.637 11 HE2 LYS 1 2HE LYS 1 14.423 10.747 3.325 12 HE3 LYS 1 1HE LYS 1 14.310 12.427 2.826 13 HZ1 LYS 1 1HZ LYS 1 16.604 11.753 3.094 14 HZ2 LYS 1 2HZ LYS 1 16.335 11.306 4.685 15 HZ3 LYS 1 3HZ LYS 1 16.218 12.927 4.240 16 H THR 2 HN THR 2 8.102 11.410 3.110 17 HA THR 2 HA THR 2 9.333 9.313 1.498 18 HB THR 2 HB THR 2 7.344 7.942 2.403 19 HG1 THR 2 1HG THR 2 6.123 9.589 3.300 20 HG21 THR 2 1HG2 THR 2 9.648 7.570 3.138 21 HG22 THR 2 2HG2 THR 2 8.529 7.391 4.491 22 HG23 THR 2 3HG2 THR 2 9.489 8.864 4.327 23 H CYS 3 HN CYS 3 7.905 8.346 -0.108 24 HA CYS 3 HA CYS 3 6.039 10.364 -1.173 25 HB2 CYS 3 2HB CYS 3 7.310 8.060 -2.658 26 HB3 CYS 3 1HB CYS 3 6.492 9.456 -3.348 27 H GLU 4 HN GLU 4 4.053 9.374 -2.170 28 HA GLU 4 HA GLU 4 3.546 6.674 -1.290 29 HB2 GLU 4 2HB GLU 4 2.935 8.154 0.604 30 HB3 GLU 4 1HB GLU 4 1.819 9.005 -0.447 31 HG2 GLU 4 2HG GLU 4 0.435 7.116 -0.639 32 HG3 GLU 4 1HG GLU 4 1.615 6.077 0.164 33 H ASN 5 HN ASN 5 2.597 5.635 -2.879 34 HA ASN 5 HA ASN 5 1.002 7.148 -4.838 35 HB2 ASN 5 2HB ASN 5 2.044 5.947 -6.694 36 HB3 ASN 5 1HB ASN 5 3.273 6.794 -5.771 37 HD21 ASN 5 1HD2 ASN 5 2.034 3.704 -6.731 38 HD22 ASN 5 2HD2 ASN 5 3.347 2.763 -6.144 39 H LEU 6 HN LEU 6 -0.337 5.679 -6.228 40 HA LEU 6 HA LEU 6 -1.822 3.936 -4.574 41 HB2 LEU 6 2HB LEU 6 -1.955 4.598 -7.488 42 HB3 LEU 6 1HB LEU 6 -2.971 3.360 -6.786 43 HG LEU 6 HG LEU 6 -2.960 6.265 -5.960 44 HD11 LEU 6 1HD1 LEU 6 -5.166 6.301 -6.979 45 HD12 LEU 6 2HD1 LEU 6 -4.970 4.635 -7.513 46 HD13 LEU 6 3HD1 LEU 6 -3.935 5.912 -8.180 47 HD21 LEU 6 1HD2 LEU 6 -4.602 3.908 -5.156 48 HD22 LEU 6 2HD2 LEU 6 -4.982 5.582 -4.759 49 HD23 LEU 6 3HD2 LEU 6 -3.521 4.842 -4.116 50 H ALA 7 HN ALA 7 -1.897 1.847 -4.380 51 HA ALA 7 HA ALA 7 0.125 0.147 -5.443 52 HB1 ALA 7 1HB ALA 7 -1.242 -1.659 -4.437 53 HB2 ALA 7 2HB ALA 7 -2.530 -0.486 -4.138 54 HB3 ALA 7 3HB ALA 7 -0.987 -0.324 -3.307 55 H ASP 8 HN ASP 8 0.135 -0.600 -7.496 56 HA ASP 8 HA ASP 8 -2.154 0.115 -9.072 57 HB2 ASP 8 2HB ASP 8 0.043 0.651 -9.952 58 HB3 ASP 8 1HB ASP 8 0.463 -1.063 -9.991 59 H THR 9 HN THR 9 -0.584 -2.840 -8.089 60 HA THR 9 HA THR 9 -2.451 -4.330 -9.714 61 HB THR 9 HB THR 9 -0.178 -5.166 -9.675 62 HG1 THR 9 1HG THR 9 -2.208 -6.727 -8.636 63 HG21 THR 9 1HG2 THR 9 -0.519 -5.529 -6.705 64 HG22 THR 9 2HG2 THR 9 0.497 -4.325 -7.495 65 HG23 THR 9 3HG2 THR 9 0.879 -6.040 -7.655 66 H TYR 10 HN TYR 10 -3.038 -2.703 -7.131 67 HA TYR 10 HA TYR 10 -4.513 -4.780 -5.712 68 HB2 TYR 10 2HB TYR 10 -3.069 -3.175 -4.405 69 HB3 TYR 10 1HB TYR 10 -4.151 -1.886 -4.914 70 HD1 TYR 10 1HD TYR 10 -6.485 -1.823 -4.044 71 HD2 TYR 10 2HD TYR 10 -3.674 -4.698 -2.673 72 HE1 TYR 10 1HE TYR 10 -7.913 -2.283 -2.125 73 HE2 TYR 10 2HE TYR 10 -5.090 -5.174 -0.733 74 HH TYR 10 HH TYR 10 -8.318 -4.068 -0.541 75 H LYS 11 HN LYS 11 -6.319 -5.114 -6.979 76 HA LYS 11 HA LYS 11 -7.908 -2.723 -7.500 77 HB2 LYS 11 2HB LYS 11 -8.050 -5.457 -8.801 78 HB3 LYS 11 1HB LYS 11 -9.304 -4.256 -8.987 79 HG2 LYS 11 2HG LYS 11 -7.948 -4.203 -10.942 80 HG3 LYS 11 1HG LYS 11 -7.599 -2.746 -10.020 81 HD2 LYS 11 2HD LYS 11 -5.544 -3.729 -9.193 82 HD3 LYS 11 1HD LYS 11 -5.924 -5.252 -9.997 83 HE2 LYS 11 2HE LYS 11 -4.312 -4.024 -11.302 84 HE3 LYS 11 1HE LYS 11 -5.839 -4.104 -12.169 85 HZ1 LYS 11 1HZ LYS 11 -4.911 -1.917 -12.340 86 HZ2 LYS 11 2HZ LYS 11 -4.745 -1.766 -10.690 87 HZ3 LYS 11 3HZ LYS 11 -6.295 -1.792 -11.382 88 H GLY 12 HN GLY 12 -9.461 -2.347 -6.151 89 HA2 GLY 12 2HA GLY 12 -11.581 -3.437 -5.374 90 HA3 GLY 12 1HA GLY 12 -10.503 -4.591 -4.594 91 HA PRO 13 HA PRO 13 -10.996 -0.917 -1.796 92 HB2 PRO 13 2HB PRO 13 -12.913 -2.308 -0.154 93 HB3 PRO 13 1HB PRO 13 -13.153 -0.832 -1.089 94 HG2 PRO 13 2HG PRO 13 -14.368 -3.213 -1.673 95 HG3 PRO 13 1HG PRO 13 -14.031 -1.959 -2.880 96 HD2 PRO 13 2HD PRO 13 -12.488 -4.445 -2.243 97 HD3 PRO 13 1HD PRO 13 -12.905 -3.762 -3.831 98 H CYS 14 HN CYS 14 -10.136 -0.772 0.270 99 HA CYS 14 HA CYS 14 -8.687 -3.053 1.245 100 HB2 CYS 14 2HB CYS 14 -7.502 -0.968 1.266 101 HB3 CYS 14 1HB CYS 14 -8.815 -0.170 2.127 102 H PHE 15 HN PHE 15 -9.771 -4.486 2.414 103 HA PHE 15 HA PHE 15 -11.795 -3.514 4.277 104 HB2 PHE 15 2HB PHE 15 -11.139 -6.331 3.392 105 HB3 PHE 15 1HB PHE 15 -12.405 -5.906 4.541 106 HD1 PHE 15 1HD PHE 15 -11.610 -6.389 1.114 107 HD2 PHE 15 2HD PHE 15 -14.202 -4.272 3.743 108 HE1 PHE 15 1HE PHE 15 -13.173 -6.001 -0.734 109 HE2 PHE 15 2HE PHE 15 -15.765 -3.886 1.898 110 HZ PHE 15 HZ PHE 15 -15.255 -4.746 -0.341 111 H THR 16 HN THR 16 -8.633 -4.830 4.142 112 HA THR 16 HA THR 16 -8.439 -4.396 6.998 113 HB THR 16 HB THR 16 -7.348 -6.858 5.611 114 HG1 THR 16 1HG THR 16 -9.729 -6.251 6.809 115 HG21 THR 16 1HG2 THR 16 -5.973 -6.122 7.512 116 HG22 THR 16 2HG2 THR 16 -6.837 -7.606 7.924 117 HG23 THR 16 3HG2 THR 16 -7.408 -6.056 8.533 118 H THR 17 HN THR 17 -6.816 -3.036 7.347 119 HA THR 17 HA THR 17 -5.180 -2.044 5.325 120 HB THR 17 HB THR 17 -4.662 -1.886 8.308 121 HG1 THR 17 1HG THR 17 -5.907 0.159 6.870 122 HG21 THR 17 1HG2 THR 17 -3.522 0.225 7.743 123 HG22 THR 17 2HG2 THR 17 -3.856 -0.052 6.033 124 HG23 THR 17 3HG2 THR 17 -2.774 -1.135 6.902 125 H GLY 18 HN GLY 18 -4.638 -4.567 7.713 126 HA2 GLY 18 2HA GLY 18 -1.916 -5.012 7.417 127 HA3 GLY 18 1HA GLY 18 -3.095 -6.260 7.796 128 H SER 19 HN SER 19 -4.580 -6.294 5.447 129 HA SER 19 HA SER 19 -3.032 -7.905 3.752 130 HB2 SER 19 2HB SER 19 -5.660 -6.528 3.144 131 HB3 SER 19 1HB SER 19 -5.042 -8.013 2.415 132 HG SER 19 HG SER 19 -5.028 -8.832 4.632 133 H CYS 20 HN CYS 20 -4.238 -4.590 3.485 134 HA CYS 20 HA CYS 20 -3.234 -3.955 0.938 135 HB2 CYS 20 2HB CYS 20 -4.939 -2.643 2.053 136 HB3 CYS 20 1HB CYS 20 -3.827 -2.244 3.351 137 H ASP 21 HN ASP 21 -1.905 -3.569 4.153 138 HA ASP 21 HA ASP 21 0.477 -2.214 3.636 139 HB2 ASP 21 2HB ASP 21 -0.506 -2.509 5.857 140 HB3 ASP 21 1HB ASP 21 -0.237 -4.238 5.761 141 H ASP 22 HN ASP 22 -0.262 -5.622 3.896 142 HA ASP 22 HA ASP 22 2.270 -6.734 3.394 143 HB2 ASP 22 2HB ASP 22 0.431 -8.044 4.307 144 HB3 ASP 22 1HB ASP 22 -0.505 -7.774 2.854 145 H HIS 23 HN HIS 23 -0.360 -5.788 1.271 146 HA HIS 23 HA HIS 23 0.626 -6.894 -1.105 147 HB2 HIS 23 2HB HIS 23 -1.732 -6.224 -0.694 148 HB3 HIS 23 1HB HIS 23 -1.231 -4.542 -0.723 149 HD1 HIS 23 1HD HIS 23 -1.959 -7.447 -2.954 150 HD2 HIS 23 2HD HIS 23 -0.616 -3.528 -3.249 151 HE1 HIS 23 1HE HIS 23 -2.186 -6.815 -5.370 152 H CYS 24 HN CYS 24 0.826 -3.587 0.197 153 HA CYS 24 HA CYS 24 2.267 -2.558 -1.966 154 HB2 CYS 24 2HB CYS 24 2.171 -1.628 0.897 155 HB3 CYS 24 1HB CYS 24 2.915 -0.719 -0.413 156 H LYS 25 HN LYS 25 3.344 -4.253 0.887 157 HA LYS 25 HA LYS 25 6.112 -3.661 0.497 158 HB2 LYS 25 2HB LYS 25 4.701 -5.706 2.195 159 HB3 LYS 25 1HB LYS 25 6.442 -5.464 2.202 160 HG2 LYS 25 2HG LYS 25 6.208 -3.248 3.033 161 HG3 LYS 25 1HG LYS 25 4.459 -3.297 2.808 162 HD2 LYS 25 2HD LYS 25 4.260 -5.006 4.502 163 HD3 LYS 25 1HD LYS 25 6.016 -5.060 4.695 164 HE2 LYS 25 2HE LYS 25 6.038 -2.798 5.512 165 HE3 LYS 25 1HE LYS 25 4.327 -2.613 5.150 166 HZ1 LYS 25 1HZ LYS 25 3.764 -4.161 6.773 167 HZ2 LYS 25 2HZ LYS 25 4.770 -3.036 7.514 168 HZ3 LYS 25 3HZ LYS 25 5.366 -4.579 7.108 169 H ASN 26 HN ASN 26 4.063 -6.467 -0.191 170 HA ASN 26 HA ASN 26 6.331 -7.880 -1.304 171 HB2 ASN 26 2HB ASN 26 3.444 -8.693 -1.048 172 HB3 ASN 26 1HB ASN 26 4.656 -9.695 -1.834 173 HD21 ASN 26 1HD2 ASN 26 3.459 -8.472 1.156 174 HD22 ASN 26 2HD2 ASN 26 4.404 -9.477 2.186 175 H LYS 27 HN LYS 27 3.266 -6.636 -2.634 176 HA LYS 27 HA LYS 27 3.989 -7.563 -5.267 177 HB2 LYS 27 2HB LYS 27 1.665 -5.863 -4.379 178 HB3 LYS 27 1HB LYS 27 1.858 -6.609 -5.954 179 HG2 LYS 27 2HG LYS 27 1.575 -8.086 -3.348 180 HG3 LYS 27 1HG LYS 27 0.283 -7.819 -4.516 181 HD2 LYS 27 2HD LYS 27 1.619 -9.070 -6.196 182 HD3 LYS 27 1HD LYS 27 2.816 -9.404 -4.942 183 HE2 LYS 27 2HE LYS 27 1.117 -10.564 -3.616 184 HE3 LYS 27 1HE LYS 27 -0.086 -10.218 -4.854 185 HZ1 LYS 27 1HZ LYS 27 2.346 -11.862 -5.225 186 HZ2 LYS 27 2HZ LYS 27 1.209 -11.535 -6.411 187 HZ3 LYS 27 3HZ LYS 27 0.776 -12.458 -5.060 188 H GLU 28 HN GLU 28 3.441 -4.389 -3.774 189 HA GLU 28 HA GLU 28 4.396 -3.068 -6.153 190 HB2 GLU 28 2HB GLU 28 3.652 -1.944 -3.452 191 HB3 GLU 28 1HB GLU 28 4.159 -0.965 -4.815 192 HG2 GLU 28 2HG GLU 28 1.732 -2.752 -4.787 193 HG3 GLU 28 1HG GLU 28 1.717 -1.014 -4.508 194 H HIS 29 HN HIS 29 5.811 -4.333 -3.359 195 HA HIS 29 HA HIS 29 7.961 -4.550 -2.644 196 HB2 HIS 29 2HB HIS 29 8.398 -4.959 -5.081 197 HB3 HIS 29 1HB HIS 29 8.648 -3.242 -5.313 198 HD1 HIS 29 1HD HIS 29 10.279 -6.185 -3.503 199 HD2 HIS 29 2HD HIS 29 11.196 -2.445 -5.056 200 HE1 HIS 29 1HE HIS 29 12.792 -5.960 -3.349 201 H LEU 30 HN LEU 30 6.397 -2.290 -1.918 202 HA LEU 30 HA LEU 30 8.375 -0.143 -1.669 203 HB2 LEU 30 2HB LEU 30 5.381 -0.061 -1.361 204 HB3 LEU 30 1HB LEU 30 6.449 1.312 -1.147 205 HG LEU 30 HG LEU 30 5.980 -0.199 -3.710 206 HD11 LEU 30 1HD1 LEU 30 5.019 1.927 -4.474 207 HD12 LEU 30 2HD1 LEU 30 5.178 2.562 -2.831 208 HD13 LEU 30 3HD1 LEU 30 4.129 1.185 -3.151 209 HD21 LEU 30 1HD2 LEU 30 8.276 0.532 -3.647 210 HD22 LEU 30 2HD2 LEU 30 7.784 2.134 -3.114 211 HD23 LEU 30 3HD2 LEU 30 7.366 1.582 -4.734 212 H ARG 31 HN ARG 31 7.419 1.251 0.436 213 HA ARG 31 HA ARG 31 8.576 -0.190 2.572 214 HB2 ARG 31 2HB ARG 31 9.049 2.133 2.419 215 HB3 ARG 31 1HB ARG 31 7.343 2.547 2.392 216 HG2 ARG 31 2HG ARG 31 7.115 1.855 4.700 217 HG3 ARG 31 1HG ARG 31 8.805 1.367 4.745 218 HD2 ARG 31 2HD ARG 31 9.479 3.691 4.317 219 HD3 ARG 31 1HD ARG 31 7.786 4.157 4.233 220 HE ARG 31 HE ARG 31 7.790 3.141 6.623 221 HH11 ARG 31 1HH1 ARG 31 10.491 5.050 5.262 222 HH12 ARG 31 2HH1 ARG 31 10.795 5.842 6.734 223 HH21 ARG 31 1HH2 ARG 31 8.305 4.252 8.637 224 HH22 ARG 31 2HH2 ARG 31 9.571 5.394 8.636 225 H SER 32 HN SER 32 5.283 1.204 2.211 226 HA SER 32 HA SER 32 4.151 -0.964 3.751 227 HB2 SER 32 2HB SER 32 4.037 1.873 4.836 228 HB3 SER 32 1HB SER 32 3.224 0.468 5.523 229 HG SER 32 HG SER 32 5.727 -0.197 5.272 230 H GLY 33 HN GLY 33 1.650 -0.274 4.149 231 HA2 GLY 33 2HA GLY 33 0.746 1.322 1.876 232 HA3 GLY 33 1HA GLY 33 0.137 -0.319 2.077 233 H ARG 34 HN ARG 34 -0.992 2.551 2.293 234 HA ARG 34 HA ARG 34 -2.398 2.048 4.817 235 HB2 ARG 34 2HB ARG 34 -1.697 4.759 3.679 236 HB3 ARG 34 1HB ARG 34 -2.575 4.455 5.168 237 HG2 ARG 34 2HG ARG 34 -0.526 3.368 6.072 238 HG3 ARG 34 1HG ARG 34 0.322 3.859 4.604 239 HD2 ARG 34 2HD ARG 34 -0.978 5.660 6.638 240 HD3 ARG 34 1HD ARG 34 0.749 5.461 6.347 241 HE ARG 34 HE ARG 34 0.117 6.347 3.992 242 HH11 ARG 34 1HH1 ARG 34 -1.294 7.467 7.063 243 HH12 ARG 34 2HH1 ARG 34 -1.708 8.997 6.407 244 HH21 ARG 34 1HH2 ARG 34 -0.497 8.408 3.181 245 HH22 ARG 34 2HH2 ARG 34 -1.221 9.551 4.245 246 H CYS 35 HN CYS 35 -4.589 2.321 4.721 247 HA CYS 35 HA CYS 35 -5.682 2.393 2.034 248 HB2 CYS 35 2HB CYS 35 -7.070 1.781 4.635 249 HB3 CYS 35 1HB CYS 35 -7.613 1.398 3.004 250 H ARG 36 HN ARG 36 -6.951 3.985 1.340 251 HA ARG 36 HA ARG 36 -7.314 6.368 2.941 252 HB2 ARG 36 2HB ARG 36 -7.523 5.599 0.112 253 HB3 ARG 36 1HB ARG 36 -8.587 6.879 0.645 254 HG2 ARG 36 2HG ARG 36 -5.630 6.960 1.135 255 HG3 ARG 36 1HG ARG 36 -6.382 7.595 -0.333 256 HD2 ARG 36 2HD ARG 36 -6.942 8.434 2.491 257 HD3 ARG 36 1HD ARG 36 -6.132 9.394 1.247 258 HE ARG 36 HE ARG 36 -8.416 8.924 0.034 259 HH11 ARG 36 1HH1 ARG 36 -7.871 9.883 3.403 260 HH12 ARG 36 2HH1 ARG 36 -9.415 10.548 3.596 261 HH21 ARG 36 1HH2 ARG 36 -10.483 9.931 0.257 262 HH22 ARG 36 2HH2 ARG 36 -10.923 10.663 1.723 263 H ASP 37 HN ASP 37 -9.483 7.487 2.722 264 HA ASP 37 HA ASP 37 -11.579 5.925 3.875 265 HB2 ASP 37 2HB ASP 37 -11.653 8.725 2.699 266 HB3 ASP 37 1HB ASP 37 -13.042 7.969 3.460 267 H ASP 38 HN ASP 38 -10.756 6.862 0.701 268 HA ASP 38 HA ASP 38 -13.180 5.950 -0.548 269 HB2 ASP 38 2HB ASP 38 -11.863 6.349 -2.668 270 HB3 ASP 38 1HB ASP 38 -12.046 7.756 -1.630 271 H PHE 39 HN PHE 39 -10.982 4.323 1.003 272 HA PHE 39 HA PHE 39 -10.526 2.181 1.289 273 HB2 PHE 39 2HB PHE 39 -12.465 1.703 -0.965 274 HB3 PHE 39 1HB PHE 39 -11.719 0.428 -0.014 275 HD1 PHE 39 1HD PHE 39 -12.262 0.211 2.398 276 HD2 PHE 39 2HD PHE 39 -14.300 2.954 -0.143 277 HE1 PHE 39 1HE PHE 39 -14.080 0.381 4.038 278 HE2 PHE 39 2HE PHE 39 -16.120 3.128 1.496 279 HZ PHE 39 HZ PHE 39 -16.011 1.838 3.593 280 H ARG 40 HN ARG 40 -9.344 3.816 -1.217 281 HA ARG 40 HA ARG 40 -8.129 1.535 -2.517 282 HB2 ARG 40 2HB ARG 40 -8.938 3.531 -3.781 283 HB3 ARG 40 1HB ARG 40 -7.690 4.481 -3.002 284 HG2 ARG 40 2HG ARG 40 -6.988 3.893 -5.233 285 HG3 ARG 40 1HG ARG 40 -5.990 3.072 -4.031 286 HD2 ARG 40 2HD ARG 40 -6.596 1.625 -5.930 287 HD3 ARG 40 1HD ARG 40 -7.169 0.998 -4.388 288 HE ARG 40 HE ARG 40 -9.281 2.357 -5.230 289 HH11 ARG 40 1HH1 ARG 40 -7.228 0.107 -7.090 290 HH12 ARG 40 2HH1 ARG 40 -8.540 -0.541 -7.959 291 HH21 ARG 40 1HH2 ARG 40 -11.036 1.427 -6.412 292 HH22 ARG 40 2HH2 ARG 40 -10.740 0.211 -7.574 293 H CYS 41 HN CYS 41 -5.851 1.230 -2.609 294 HA CYS 41 HA CYS 41 -4.564 1.903 -0.123 295 HB2 CYS 41 2HB CYS 41 -4.040 -0.128 -2.242 296 HB3 CYS 41 1HB CYS 41 -2.853 0.236 -0.992 297 H TRP 42 HN TRP 42 -3.199 3.415 0.081 298 HA TRP 42 HA TRP 42 -1.567 4.210 -2.195 299 HB2 TRP 42 2HB TRP 42 -2.893 5.714 -0.072 300 HB3 TRP 42 1HB TRP 42 -1.182 6.090 -0.168 301 HD1 TRP 42 1HD TRP 42 -0.331 7.234 -2.500 302 HE1 TRP 42 1HE TRP 42 -1.600 8.644 -4.246 303 HE3 TRP 42 3HE TRP 42 -5.112 6.001 -1.227 304 HZ2 TRP 42 2HZ TRP 42 -4.257 9.185 -4.960 305 HZ3 TRP 42 3HZ TRP 42 -6.964 7.016 -2.486 306 HH2 TRP 42 2HH TRP 42 -6.529 8.578 -4.323 307 H CYS 43 HN CYS 43 0.398 3.528 -2.105 308 HA CYS 43 HA CYS 43 1.329 2.209 0.292 309 HB2 CYS 43 2HB CYS 43 2.460 2.261 -2.483 310 HB3 CYS 43 1HB CYS 43 2.962 1.198 -1.171 311 H THR 44 HN THR 44 2.689 3.145 1.558 312 HA THR 44 HA THR 44 3.933 5.658 0.946 313 HB THR 44 HB THR 44 4.385 3.840 3.325 314 HG1 THR 44 1HG THR 44 2.167 5.592 2.792 315 HG21 THR 44 1HG2 THR 44 4.543 6.849 3.006 316 HG22 THR 44 2HG2 THR 44 5.913 5.743 3.151 317 HG23 THR 44 3HG2 THR 44 4.813 5.965 4.508 318 H LYS 45 HN LYS 45 6.019 5.802 0.200 319 HA LYS 45 HA LYS 45 7.716 3.414 0.356 320 HB2 LYS 45 2HB LYS 45 8.513 3.804 -1.892 321 HB3 LYS 45 1HB LYS 45 6.764 3.612 -1.916 322 HG2 LYS 45 2HG LYS 45 6.518 6.050 -2.058 323 HG3 LYS 45 1HG LYS 45 8.273 6.210 -2.062 324 HD2 LYS 45 2HD LYS 45 6.627 4.772 -4.141 325 HD3 LYS 45 1HD LYS 45 7.311 6.383 -4.317 326 HE2 LYS 45 2HE LYS 45 8.875 3.813 -3.966 327 HE3 LYS 45 1HE LYS 45 8.650 4.704 -5.463 328 HZ1 LYS 45 1HZ LYS 45 9.843 6.580 -4.457 329 HZ2 LYS 45 2HZ LYS 45 10.768 5.190 -4.585 330 HZ3 LYS 45 3HZ LYS 45 10.191 5.647 -3.080 331 H ASN 46 HN ASN 46 9.967 3.920 0.218 332 HA ASN 46 HA ASN 46 10.571 6.495 1.410 333 HB2 ASN 46 2HB ASN 46 12.474 4.208 0.789 334 HB3 ASN 46 1HB ASN 46 12.832 5.624 1.761 335 HD21 ASN 46 1HD2 ASN 46 11.604 2.462 1.729 336 HD22 ASN 46 2HD2 ASN 46 11.201 2.361 3.400 337 H CYS 47 HN CYS 47 12.122 7.895 0.464 338 HA CYS 47 HA CYS 47 12.811 7.395 -2.304 339 HB2 CYS 47 2HB CYS 47 11.302 9.841 -1.349 340 HB3 CYS 47 1HB CYS 47 12.049 9.700 -2.937 Start of MODEL 2 1 H1 LYS 1 1HT LYS 1 13.754 8.849 1.385 2 H2 LYS 1 2HT LYS 1 14.401 10.356 0.942 3 H3 LYS 1 3HT LYS 1 13.490 9.464 -0.173 4 HA LYS 1 HA LYS 1 12.442 10.737 2.255 5 HB2 LYS 1 2HB LYS 1 13.041 12.186 0.277 6 HB3 LYS 1 1HB LYS 1 11.994 11.191 -0.704 7 HG2 LYS 1 2HG LYS 1 10.069 11.919 0.649 8 HG3 LYS 1 1HG LYS 1 11.151 12.966 1.578 9 HD2 LYS 1 2HD LYS 1 11.782 14.130 -0.480 10 HD3 LYS 1 1HD LYS 1 10.692 13.093 -1.395 11 HE2 LYS 1 2HE LYS 1 8.801 13.974 -0.097 12 HE3 LYS 1 1HE LYS 1 9.911 15.036 0.771 13 HZ1 LYS 1 1HZ LYS 1 9.413 15.070 -2.149 14 HZ2 LYS 1 2HZ LYS 1 10.498 16.060 -1.343 15 HZ3 LYS 1 3HZ LYS 1 8.841 16.212 -1.050 16 H THR 2 HN THR 2 10.100 10.403 2.391 17 HA THR 2 HA THR 2 9.296 8.013 0.978 18 HB THR 2 HB THR 2 7.551 7.938 2.832 19 HG1 THR 2 1HG THR 2 8.454 8.804 4.836 20 HG21 THR 2 1HG2 THR 2 9.079 6.588 4.237 21 HG22 THR 2 2HG2 THR 2 10.449 7.277 3.360 22 HG23 THR 2 3HG2 THR 2 9.279 6.267 2.512 23 H CYS 3 HN CYS 3 7.833 8.193 -0.354 24 HA CYS 3 HA CYS 3 6.044 10.500 -0.327 25 HB2 CYS 3 2HB CYS 3 6.133 10.184 -2.909 26 HB3 CYS 3 1HB CYS 3 7.486 10.991 -2.120 27 H GLU 4 HN GLU 4 3.985 9.913 -1.721 28 HA GLU 4 HA GLU 4 3.423 7.100 -1.171 29 HB2 GLU 4 2HB GLU 4 2.727 8.586 0.703 30 HB3 GLU 4 1HB GLU 4 1.618 9.380 -0.399 31 HG2 GLU 4 2HG GLU 4 0.271 7.459 -0.570 32 HG3 GLU 4 1HG GLU 4 1.507 6.438 0.170 33 H ASN 5 HN ASN 5 2.166 6.110 -2.623 34 HA ASN 5 HA ASN 5 0.929 7.685 -4.769 35 HB2 ASN 5 2HB ASN 5 3.341 7.068 -5.353 36 HB3 ASN 5 1HB ASN 5 2.846 5.388 -5.268 37 HD21 ASN 5 1HD2 ASN 5 1.466 4.554 -6.950 38 HD22 ASN 5 2HD2 ASN 5 1.284 5.412 -8.424 39 H LEU 6 HN LEU 6 -0.553 6.304 -5.982 40 HA LEU 6 HA LEU 6 -1.960 4.413 -4.459 41 HB2 LEU 6 2HB LEU 6 -1.964 5.140 -7.363 42 HB3 LEU 6 1HB LEU 6 -2.945 3.827 -6.754 43 HG LEU 6 HG LEU 6 -3.164 6.662 -5.735 44 HD11 LEU 6 1HD1 LEU 6 -5.184 6.765 -7.067 45 HD12 LEU 6 2HD1 LEU 6 -4.842 5.165 -7.730 46 HD13 LEU 6 3HD1 LEU 6 -3.778 6.528 -8.114 47 HD21 LEU 6 1HD2 LEU 6 -3.921 4.936 -4.196 48 HD22 LEU 6 2HD2 LEU 6 -4.905 4.228 -5.474 49 HD23 LEU 6 3HD2 LEU 6 -5.280 5.838 -4.863 50 H ALA 7 HN ALA 7 -2.010 2.264 -4.511 51 HA ALA 7 HA ALA 7 0.334 0.857 -5.335 52 HB1 ALA 7 1HB ALA 7 -0.879 -1.128 -4.526 53 HB2 ALA 7 2HB ALA 7 -2.336 -0.140 -4.349 54 HB3 ALA 7 3HB ALA 7 -0.923 0.188 -3.351 55 H ASP 8 HN ASP 8 0.692 0.351 -7.370 56 HA ASP 8 HA ASP 8 -1.433 0.461 -9.305 57 HB2 ASP 8 2HB ASP 8 0.786 1.410 -9.808 58 HB3 ASP 8 1HB ASP 8 1.490 -0.197 -9.696 59 H THR 9 HN THR 9 0.743 -2.040 -8.027 60 HA THR 9 HA THR 9 -0.252 -4.110 -9.613 61 HB THR 9 HB THR 9 1.026 -4.349 -6.887 62 HG1 THR 9 1HG THR 9 2.960 -4.038 -7.895 63 HG21 THR 9 1HG2 THR 9 1.993 -6.368 -7.871 64 HG22 THR 9 2HG2 THR 9 1.167 -6.008 -9.393 65 HG23 THR 9 3HG2 THR 9 0.224 -6.415 -7.952 66 H TYR 10 HN TYR 10 -1.208 -2.774 -6.497 67 HA TYR 10 HA TYR 10 -3.091 -4.890 -5.981 68 HB2 TYR 10 2HB TYR 10 -1.893 -3.633 -4.140 69 HB3 TYR 10 1HB TYR 10 -2.820 -2.212 -4.585 70 HD1 TYR 10 1HD TYR 10 -5.272 -2.161 -4.148 71 HD2 TYR 10 2HD TYR 10 -2.838 -5.365 -2.786 72 HE1 TYR 10 1HE TYR 10 -7.019 -2.801 -2.574 73 HE2 TYR 10 2HE TYR 10 -4.590 -6.025 -1.194 74 HH TYR 10 HH TYR 10 -7.756 -4.702 -1.346 75 H LYS 11 HN LYS 11 -4.462 -4.917 -7.613 76 HA LYS 11 HA LYS 11 -5.831 -2.504 -8.442 77 HB2 LYS 11 2HB LYS 11 -6.811 -4.103 -10.205 78 HB3 LYS 11 1HB LYS 11 -5.093 -3.735 -10.312 79 HG2 LYS 11 2HG LYS 11 -4.530 -5.836 -9.273 80 HG3 LYS 11 1HG LYS 11 -6.234 -6.184 -8.998 81 HD2 LYS 11 2HD LYS 11 -6.595 -6.333 -11.402 82 HD3 LYS 11 1HD LYS 11 -4.901 -5.919 -11.687 83 HE2 LYS 11 2HE LYS 11 -5.356 -8.363 -11.823 84 HE3 LYS 11 1HE LYS 11 -4.152 -7.938 -10.615 85 HZ1 LYS 11 1HZ LYS 11 -5.854 -8.161 -8.898 86 HZ2 LYS 11 2HZ LYS 11 -5.717 -9.584 -9.768 87 HZ3 LYS 11 3HZ LYS 11 -7.014 -8.550 -10.060 88 H GLY 12 HN GLY 12 -7.047 -2.205 -6.522 89 HA2 GLY 12 2HA GLY 12 -9.660 -2.862 -6.678 90 HA3 GLY 12 1HA GLY 12 -8.954 -4.173 -5.739 91 HA PRO 13 HA PRO 13 -9.669 -0.631 -2.858 92 HB2 PRO 13 2HB PRO 13 -11.928 -1.923 -1.668 93 HB3 PRO 13 1HB PRO 13 -11.918 -0.431 -2.604 94 HG2 PRO 13 2HG PRO 13 -13.104 -2.796 -3.427 95 HG3 PRO 13 1HG PRO 13 -12.602 -1.487 -4.509 96 HD2 PRO 13 2HD PRO 13 -11.203 -4.048 -3.851 97 HD3 PRO 13 1HD PRO 13 -11.332 -3.198 -5.408 98 H CYS 14 HN CYS 14 -9.372 -0.701 -0.598 99 HA CYS 14 HA CYS 14 -8.046 -3.085 0.334 100 HB2 CYS 14 2HB CYS 14 -6.940 -0.988 0.795 101 HB3 CYS 14 1HB CYS 14 -8.393 -0.344 1.558 102 H PHE 15 HN PHE 15 -9.576 -4.571 0.777 103 HA PHE 15 HA PHE 15 -11.881 -3.934 2.372 104 HB2 PHE 15 2HB PHE 15 -10.756 -6.632 1.579 105 HB3 PHE 15 1HB PHE 15 -12.333 -6.356 2.309 106 HD1 PHE 15 1HD PHE 15 -13.988 -4.907 1.036 107 HD2 PHE 15 2HD PHE 15 -10.491 -6.549 -0.743 108 HE1 PHE 15 1HE PHE 15 -14.976 -4.595 -1.188 109 HE2 PHE 15 2HE PHE 15 -11.462 -6.235 -2.960 110 HZ PHE 15 HZ PHE 15 -13.712 -5.256 -3.195 111 H THR 16 HN THR 16 -8.741 -5.341 2.830 112 HA THR 16 HA THR 16 -9.089 -5.134 5.716 113 HB THR 16 HB THR 16 -7.597 -7.341 4.263 114 HG1 THR 16 1HG THR 16 -10.199 -7.087 5.261 115 HG21 THR 16 1HG2 THR 16 -8.333 -7.001 7.182 116 HG22 THR 16 2HG2 THR 16 -6.714 -6.826 6.502 117 HG23 THR 16 3HG2 THR 16 -7.512 -8.397 6.487 118 H THR 17 HN THR 17 -7.563 -3.818 6.541 119 HA THR 17 HA THR 17 -5.779 -2.444 4.914 120 HB THR 17 HB THR 17 -5.781 -2.679 7.932 121 HG1 THR 17 1HG THR 17 -7.378 -1.373 6.059 122 HG21 THR 17 1HG2 THR 17 -4.739 -0.489 6.107 123 HG22 THR 17 2HG2 THR 17 -3.733 -1.619 7.013 124 HG23 THR 17 3HG2 THR 17 -4.735 -0.451 7.872 125 H GLY 18 HN GLY 18 -5.313 -5.189 7.038 126 HA2 GLY 18 2HA GLY 18 -2.521 -5.313 7.048 127 HA3 GLY 18 1HA GLY 18 -3.593 -6.691 7.256 128 H SER 19 HN SER 19 -4.863 -6.682 4.799 129 HA SER 19 HA SER 19 -3.102 -8.147 3.200 130 HB2 SER 19 2HB SER 19 -5.709 -6.852 2.407 131 HB3 SER 19 1HB SER 19 -4.960 -8.269 1.670 132 HG SER 19 HG SER 19 -5.117 -9.172 3.907 133 H CYS 20 HN CYS 20 -4.356 -4.833 2.877 134 HA CYS 20 HA CYS 20 -3.106 -4.229 0.404 135 HB2 CYS 20 2HB CYS 20 -4.993 -2.912 1.237 136 HB3 CYS 20 1HB CYS 20 -4.053 -2.429 2.645 137 H ASP 21 HN ASP 21 -2.280 -3.544 3.750 138 HA ASP 21 HA ASP 21 0.065 -2.113 3.396 139 HB2 ASP 21 2HB ASP 21 -1.144 -2.202 5.494 140 HB3 ASP 21 1HB ASP 21 -0.812 -3.918 5.643 141 H ASP 22 HN ASP 22 -0.479 -5.547 3.836 142 HA ASP 22 HA ASP 22 2.174 -6.453 3.964 143 HB2 ASP 22 2HB ASP 22 0.167 -7.783 4.563 144 HB3 ASP 22 1HB ASP 22 -0.245 -7.885 2.860 145 H HIS 23 HN HIS 23 -0.045 -6.089 1.253 146 HA HIS 23 HA HIS 23 1.521 -7.267 -0.734 147 HB2 HIS 23 2HB HIS 23 -0.882 -6.849 -0.999 148 HB3 HIS 23 1HB HIS 23 -0.606 -5.118 -0.973 149 HD1 HIS 23 1HD HIS 23 -0.498 -8.098 -3.239 150 HD2 HIS 23 2HD HIS 23 0.483 -4.057 -3.344 151 HE1 HIS 23 1HE HIS 23 -0.192 -7.513 -5.670 152 H CYS 24 HN CYS 24 1.219 -3.842 0.184 153 HA CYS 24 HA CYS 24 3.034 -3.074 -1.825 154 HB2 CYS 24 2HB CYS 24 1.933 -1.540 0.517 155 HB3 CYS 24 1HB CYS 24 3.007 -0.835 -0.691 156 H LYS 25 HN LYS 25 3.510 -3.951 1.535 157 HA LYS 25 HA LYS 25 6.196 -2.936 1.419 158 HB2 LYS 25 2HB LYS 25 6.530 -3.940 3.628 159 HB3 LYS 25 1HB LYS 25 5.165 -2.806 3.523 160 HG2 LYS 25 2HG LYS 25 3.647 -4.731 3.485 161 HG3 LYS 25 1HG LYS 25 5.030 -5.813 3.637 162 HD2 LYS 25 2HD LYS 25 3.836 -5.361 5.798 163 HD3 LYS 25 1HD LYS 25 5.551 -4.949 5.824 164 HE2 LYS 25 2HE LYS 25 5.073 -2.613 5.630 165 HE3 LYS 25 1HE LYS 25 3.384 -2.931 5.247 166 HZ1 LYS 25 1HZ LYS 25 3.824 -2.157 7.558 167 HZ2 LYS 25 2HZ LYS 25 4.551 -3.664 7.887 168 HZ3 LYS 25 3HZ LYS 25 2.938 -3.554 7.381 169 H ASN 26 HN ASN 26 4.739 -6.027 1.038 170 HA ASN 26 HA ASN 26 7.390 -7.237 0.823 171 HB2 ASN 26 2HB ASN 26 4.690 -8.558 0.570 172 HB3 ASN 26 1HB ASN 26 6.223 -9.396 0.355 173 HD21 ASN 26 1HD2 ASN 26 4.001 -8.064 2.558 174 HD22 ASN 26 2HD2 ASN 26 4.775 -8.600 4.003 175 H LYS 27 HN LYS 27 4.580 -7.135 -1.373 176 HA LYS 27 HA LYS 27 6.082 -8.152 -3.538 177 HB2 LYS 27 2HB LYS 27 3.740 -8.528 -3.590 178 HB3 LYS 27 1HB LYS 27 3.382 -6.829 -3.361 179 HG2 LYS 27 2HG LYS 27 2.904 -7.564 -5.650 180 HG3 LYS 27 1HG LYS 27 4.150 -6.322 -5.602 181 HD2 LYS 27 2HD LYS 27 5.859 -8.142 -5.771 182 HD3 LYS 27 1HD LYS 27 4.538 -9.288 -6.013 183 HE2 LYS 27 2HE LYS 27 5.485 -8.599 -8.148 184 HE3 LYS 27 1HE LYS 27 3.822 -8.037 -7.989 185 HZ1 LYS 27 1HZ LYS 27 5.220 -6.320 -8.911 186 HZ2 LYS 27 2HZ LYS 27 6.274 -6.367 -7.603 187 HZ3 LYS 27 3HZ LYS 27 4.708 -5.803 -7.393 188 H GLU 28 HN GLU 28 5.001 -4.916 -2.756 189 HA GLU 28 HA GLU 28 6.497 -3.906 -5.027 190 HB2 GLU 28 2HB GLU 28 4.815 -2.447 -3.003 191 HB3 GLU 28 1HB GLU 28 5.579 -1.700 -4.404 192 HG2 GLU 28 2HG GLU 28 3.472 -3.843 -4.439 193 HG3 GLU 28 1HG GLU 28 3.253 -2.141 -4.857 194 H HIS 29 HN HIS 29 7.148 -4.583 -1.867 195 HA HIS 29 HA HIS 29 8.882 -4.262 -0.450 196 HB2 HIS 29 2HB HIS 29 10.124 -4.871 -2.612 197 HB3 HIS 29 1HB HIS 29 10.406 -3.152 -2.831 198 HD1 HIS 29 1HD HIS 29 12.316 -2.096 -1.415 199 HD2 HIS 29 2HD HIS 29 11.525 -6.069 -0.499 200 HE1 HIS 29 1HE HIS 29 14.229 -2.867 0.040 201 H LEU 30 HN LEU 30 6.947 -2.169 -0.808 202 HA LEU 30 HA LEU 30 8.389 0.329 -0.525 203 HB2 LEU 30 2HB LEU 30 5.437 -0.230 -0.209 204 HB3 LEU 30 1HB LEU 30 6.183 1.346 -0.343 205 HG LEU 30 HG LEU 30 5.948 -0.745 -2.491 206 HD11 LEU 30 1HD1 LEU 30 4.739 1.993 -2.223 207 HD12 LEU 30 2HD1 LEU 30 3.898 0.446 -2.116 208 HD13 LEU 30 3HD1 LEU 30 4.615 0.957 -3.642 209 HD21 LEU 30 1HD2 LEU 30 7.337 1.924 -2.587 210 HD22 LEU 30 2HD2 LEU 30 6.966 0.914 -3.983 211 HD23 LEU 30 3HD2 LEU 30 8.082 0.329 -2.745 212 H ARG 31 HN ARG 31 7.313 1.707 1.379 213 HA ARG 31 HA ARG 31 8.336 0.552 3.739 214 HB2 ARG 31 2HB ARG 31 8.412 2.958 3.360 215 HB3 ARG 31 1HB ARG 31 6.659 3.029 3.322 216 HG2 ARG 31 2HG ARG 31 6.566 2.393 5.671 217 HG3 ARG 31 1HG ARG 31 8.326 2.272 5.715 218 HD2 ARG 31 2HD ARG 31 8.501 4.639 5.141 219 HD3 ARG 31 1HD ARG 31 6.747 4.758 5.090 220 HE ARG 31 HE ARG 31 6.750 4.196 7.454 221 HH11 ARG 31 1HH1 ARG 31 9.831 5.360 6.101 222 HH12 ARG 31 2HH1 ARG 31 10.302 6.153 7.535 223 HH21 ARG 31 1HH2 ARG 31 7.487 5.262 9.431 224 HH22 ARG 31 2HH2 ARG 31 8.994 6.094 9.434 225 H SER 32 HN SER 32 5.009 1.473 2.827 226 HA SER 32 HA SER 32 3.907 -0.804 4.150 227 HB2 SER 32 2HB SER 32 3.402 1.964 5.296 228 HB3 SER 32 1HB SER 32 2.528 0.503 5.748 229 HG SER 32 HG SER 32 5.219 0.179 5.902 230 H GLY 33 HN GLY 33 1.465 -0.672 3.994 231 HA2 GLY 33 2HA GLY 33 0.696 0.959 1.668 232 HA3 GLY 33 1HA GLY 33 0.112 -0.685 1.886 233 H ARG 34 HN ARG 34 -1.010 2.295 2.049 234 HA ARG 34 HA ARG 34 -2.379 1.826 4.578 235 HB2 ARG 34 2HB ARG 34 -1.691 4.461 3.275 236 HB3 ARG 34 1HB ARG 34 -2.653 4.283 4.728 237 HG2 ARG 34 2HG ARG 34 0.228 3.404 4.487 238 HG3 ARG 34 1HG ARG 34 -0.277 4.970 5.108 239 HD2 ARG 34 2HD ARG 34 0.187 3.532 6.976 240 HD3 ARG 34 1HD ARG 34 -1.549 3.782 6.894 241 HE ARG 34 HE ARG 34 -0.816 1.412 5.526 242 HH11 ARG 34 1HH1 ARG 34 -1.319 2.643 8.811 243 HH12 ARG 34 2HH1 ARG 34 -1.584 1.093 9.466 244 HH21 ARG 34 1HH2 ARG 34 -1.168 -0.643 6.449 245 HH22 ARG 34 2HH2 ARG 34 -1.479 -0.806 8.131 246 H CYS 35 HN CYS 35 -4.490 2.081 4.669 247 HA CYS 35 HA CYS 35 -5.856 2.077 2.101 248 HB2 CYS 35 2HB CYS 35 -6.836 1.212 4.821 249 HB3 CYS 35 1HB CYS 35 -7.641 0.943 3.276 250 H ARG 36 HN ARG 36 -6.685 3.896 1.558 251 HA ARG 36 HA ARG 36 -7.086 6.059 3.353 252 HB2 ARG 36 2HB ARG 36 -7.590 5.570 0.462 253 HB3 ARG 36 1HB ARG 36 -8.291 6.973 1.243 254 HG2 ARG 36 2HG ARG 36 -5.351 6.363 1.293 255 HG3 ARG 36 1HG ARG 36 -6.128 7.375 0.070 256 HD2 ARG 36 2HD ARG 36 -6.020 7.854 3.037 257 HD3 ARG 36 1HD ARG 36 -5.261 8.801 1.755 258 HE ARG 36 HE ARG 36 -7.861 8.919 1.070 259 HH11 ARG 36 1HH1 ARG 36 -6.141 9.673 4.060 260 HH12 ARG 36 2HH1 ARG 36 -7.361 10.701 4.652 261 HH21 ARG 36 1HH2 ARG 36 -9.484 10.337 1.851 262 HH22 ARG 36 2HH2 ARG 36 -9.323 11.085 3.373 263 H ASP 37 HN ASP 37 -9.160 7.228 3.436 264 HA ASP 37 HA ASP 37 -11.396 5.558 4.069 265 HB2 ASP 37 2HB ASP 37 -11.103 8.554 3.869 266 HB3 ASP 37 1HB ASP 37 -12.654 7.796 4.217 267 H ASP 38 HN ASP 38 -10.157 6.756 1.313 268 HA ASP 38 HA ASP 38 -12.524 6.777 -0.349 269 HB2 ASP 38 2HB ASP 38 -9.624 6.503 -1.188 270 HB3 ASP 38 1HB ASP 38 -10.971 7.061 -2.171 271 H PHE 39 HN PHE 39 -10.664 4.529 1.194 272 HA PHE 39 HA PHE 39 -10.421 2.378 1.276 273 HB2 PHE 39 2HB PHE 39 -12.796 2.307 -0.582 274 HB3 PHE 39 1HB PHE 39 -12.086 0.862 0.138 275 HD1 PHE 39 1HD PHE 39 -14.285 3.659 0.628 276 HD2 PHE 39 2HD PHE 39 -12.028 0.672 2.643 277 HE1 PHE 39 1HE PHE 39 -15.604 4.045 2.666 278 HE2 PHE 39 2HE PHE 39 -13.341 1.047 4.685 279 HZ PHE 39 HZ PHE 39 -15.137 2.745 4.699 280 H ARG 40 HN ARG 40 -9.438 3.993 -1.203 281 HA ARG 40 HA ARG 40 -8.454 1.710 -2.717 282 HB2 ARG 40 2HB ARG 40 -9.233 3.895 -3.820 283 HB3 ARG 40 1HB ARG 40 -7.782 4.638 -3.155 284 HG2 ARG 40 2HG ARG 40 -7.358 4.088 -5.418 285 HG3 ARG 40 1HG ARG 40 -6.455 2.953 -4.414 286 HD2 ARG 40 2HD ARG 40 -8.249 1.284 -4.721 287 HD3 ARG 40 1HD ARG 40 -9.095 2.423 -5.769 288 HE ARG 40 HE ARG 40 -6.429 1.944 -6.591 289 HH11 ARG 40 1HH1 ARG 40 -9.744 0.690 -6.802 290 HH12 ARG 40 2HH1 ARG 40 -9.443 -0.261 -8.175 291 HH21 ARG 40 1HH2 ARG 40 -6.025 0.622 -8.496 292 HH22 ARG 40 2HH2 ARG 40 -7.300 -0.273 -9.178 293 H CYS 41 HN CYS 41 -6.057 1.495 -3.001 294 HA CYS 41 HA CYS 41 -4.801 1.941 -0.446 295 HB2 CYS 41 2HB CYS 41 -4.218 0.093 -2.711 296 HB3 CYS 41 1HB CYS 41 -3.028 0.396 -1.448 297 H TRP 42 HN TRP 42 -3.536 3.472 -0.063 298 HA TRP 42 HA TRP 42 -1.826 4.575 -2.162 299 HB2 TRP 42 2HB TRP 42 -3.372 5.796 0.016 300 HB3 TRP 42 1HB TRP 42 -1.692 6.312 -0.023 301 HD1 TRP 42 1HD TRP 42 -0.904 7.771 -2.131 302 HE1 TRP 42 1HE TRP 42 -2.230 9.217 -3.791 303 HE3 TRP 42 3HE TRP 42 -5.589 5.871 -1.348 304 HZ2 TRP 42 2HZ TRP 42 -4.863 9.526 -4.651 305 HZ3 TRP 42 3HZ TRP 42 -7.467 6.819 -2.647 306 HH2 TRP 42 2HH TRP 42 -7.101 8.596 -4.261 307 H CYS 43 HN CYS 43 0.127 3.795 -1.952 308 HA CYS 43 HA CYS 43 0.879 2.812 0.681 309 HB2 CYS 43 2HB CYS 43 1.762 1.854 -2.041 310 HB3 CYS 43 1HB CYS 43 2.338 1.219 -0.497 311 H THR 44 HN THR 44 2.668 3.466 1.606 312 HA THR 44 HA THR 44 3.909 5.824 0.599 313 HB THR 44 HB THR 44 4.621 4.214 3.056 314 HG1 THR 44 1HG THR 44 2.477 6.132 2.692 315 HG21 THR 44 1HG2 THR 44 5.267 6.403 3.937 316 HG22 THR 44 2HG2 THR 44 4.773 7.172 2.428 317 HG23 THR 44 3HG2 THR 44 6.141 6.056 2.445 318 H LYS 45 HN LYS 45 5.635 5.767 -0.653 319 HA LYS 45 HA LYS 45 7.201 3.308 -0.856 320 HB2 LYS 45 2HB LYS 45 7.636 3.978 -3.186 321 HB3 LYS 45 1HB LYS 45 5.923 3.778 -2.880 322 HG2 LYS 45 2HG LYS 45 5.750 6.244 -2.637 323 HG3 LYS 45 1HG LYS 45 7.437 6.361 -3.108 324 HD2 LYS 45 2HD LYS 45 5.241 5.171 -4.820 325 HD3 LYS 45 1HD LYS 45 5.830 6.818 -4.958 326 HE2 LYS 45 2HE LYS 45 6.897 5.636 -6.689 327 HE3 LYS 45 1HE LYS 45 8.120 5.791 -5.441 328 HZ1 LYS 45 1HZ LYS 45 6.462 3.354 -5.836 329 HZ2 LYS 45 2HZ LYS 45 7.876 3.463 -4.891 330 HZ3 LYS 45 3HZ LYS 45 7.944 3.565 -6.539 331 H ASN 46 HN ASN 46 9.459 3.664 -1.510 332 HA ASN 46 HA ASN 46 10.589 5.884 0.018 333 HB2 ASN 46 2HB ASN 46 11.828 3.298 -0.951 334 HB3 ASN 46 1HB ASN 46 12.670 4.536 -0.034 335 HD21 ASN 46 1HD2 ASN 46 12.014 1.701 0.501 336 HD22 ASN 46 2HD2 ASN 46 11.263 1.696 2.042 337 H CYS 47 HN CYS 47 11.402 7.513 -1.067 338 HA CYS 47 HA CYS 47 12.469 7.024 -3.705 339 HB2 CYS 47 2HB CYS 47 11.581 9.412 -4.226 340 HB3 CYS 47 1HB CYS 47 10.466 8.055 -4.294 Start of MODEL 3 1 H1 LYS 1 1HT LYS 1 13.514 10.180 1.287 2 H2 LYS 1 2HT LYS 1 13.657 11.819 0.904 3 H3 LYS 1 3HT LYS 1 12.771 10.765 -0.096 4 HA LYS 1 HA LYS 1 12.058 11.324 2.692 5 HB2 LYS 1 2HB LYS 1 10.195 12.663 1.741 6 HB3 LYS 1 1HB LYS 1 11.756 13.369 1.371 7 HG2 LYS 1 2HG LYS 1 11.651 12.507 -0.885 8 HG3 LYS 1 1HG LYS 1 10.142 11.679 -0.524 9 HD2 LYS 1 2HD LYS 1 10.501 14.672 -0.361 10 HD3 LYS 1 1HD LYS 1 9.901 13.822 -1.785 11 HE2 LYS 1 2HE LYS 1 8.032 12.936 -0.453 12 HE3 LYS 1 1HE LYS 1 8.630 13.804 0.957 13 HZ1 LYS 1 1HZ LYS 1 7.766 15.122 -1.571 14 HZ2 LYS 1 2HZ LYS 1 8.203 15.878 -0.120 15 HZ3 LYS 1 3HZ LYS 1 6.823 14.938 -0.191 16 H THR 2 HN THR 2 9.475 10.871 2.599 17 HA THR 2 HA THR 2 9.187 8.398 1.126 18 HB THR 2 HB THR 2 7.474 7.873 2.956 19 HG1 THR 2 1HG THR 2 7.604 9.862 4.011 20 HG21 THR 2 1HG2 THR 2 9.211 6.742 4.310 21 HG22 THR 2 2HG2 THR 2 10.436 7.745 3.526 22 HG23 THR 2 3HG2 THR 2 9.497 6.593 2.573 23 H CYS 3 HN CYS 3 7.654 8.358 -0.199 24 HA CYS 3 HA CYS 3 5.635 10.462 -0.080 25 HB2 CYS 3 2HB CYS 3 5.592 10.109 -2.652 26 HB3 CYS 3 1HB CYS 3 6.921 11.033 -1.958 27 H GLU 4 HN GLU 4 3.627 9.702 -1.506 28 HA GLU 4 HA GLU 4 3.259 6.866 -1.063 29 HB2 GLU 4 2HB GLU 4 2.589 8.054 0.992 30 HB3 GLU 4 1HB GLU 4 1.419 8.962 0.045 31 HG2 GLU 4 2HG GLU 4 0.112 7.090 -0.330 32 HG3 GLU 4 1HG GLU 4 1.384 5.984 0.194 33 H ASN 5 HN ASN 5 2.230 5.971 -2.639 34 HA ASN 5 HA ASN 5 0.579 7.584 -4.432 35 HB2 ASN 5 2HB ASN 5 2.852 5.755 -5.268 36 HB3 ASN 5 1HB ASN 5 1.605 6.312 -6.370 37 HD21 ASN 5 1HD2 ASN 5 1.492 9.015 -5.283 38 HD22 ASN 5 2HD2 ASN 5 2.950 9.781 -5.779 39 H LEU 6 HN LEU 6 -0.740 6.176 -5.793 40 HA LEU 6 HA LEU 6 -2.020 4.151 -4.373 41 HB2 LEU 6 2HB LEU 6 -2.052 4.888 -7.270 42 HB3 LEU 6 1HB LEU 6 -2.986 3.544 -6.650 43 HG LEU 6 HG LEU 6 -3.293 6.419 -5.772 44 HD11 LEU 6 1HD1 LEU 6 -5.044 4.631 -7.428 45 HD12 LEU 6 2HD1 LEU 6 -4.110 6.001 -8.059 46 HD13 LEU 6 3HD1 LEU 6 -5.422 6.261 -6.888 47 HD21 LEU 6 1HD2 LEU 6 -5.295 5.529 -4.690 48 HD22 LEU 6 2HD2 LEU 6 -3.803 4.912 -4.006 49 HD23 LEU 6 3HD2 LEU 6 -4.753 3.905 -5.108 50 H ALA 7 HN ALA 7 -1.881 2.066 -4.279 51 HA ALA 7 HA ALA 7 0.413 0.642 -5.055 52 HB1 ALA 7 1HB ALA 7 -0.896 -1.346 -4.421 53 HB2 ALA 7 2HB ALA 7 -2.364 -0.359 -4.421 54 HB3 ALA 7 3HB ALA 7 -1.095 -0.040 -3.243 55 H ASP 8 HN ASP 8 0.857 -0.488 -6.930 56 HA ASP 8 HA ASP 8 -0.802 0.307 -9.162 57 HB2 ASP 8 2HB ASP 8 1.627 0.649 -9.315 58 HB3 ASP 8 1HB ASP 8 1.872 -1.087 -9.156 59 H THR 9 HN THR 9 0.554 -2.713 -7.860 60 HA THR 9 HA THR 9 -1.210 -3.971 -9.758 61 HB THR 9 HB THR 9 -0.071 -6.118 -9.388 62 HG1 THR 9 1HG THR 9 1.704 -4.710 -7.580 63 HG21 THR 9 1HG2 THR 9 2.077 -5.487 -10.336 64 HG22 THR 9 2HG2 THR 9 1.769 -3.802 -9.913 65 HG23 THR 9 3HG2 THR 9 0.745 -4.618 -11.096 66 H TYR 10 HN TYR 10 -1.303 -3.229 -6.520 67 HA TYR 10 HA TYR 10 -3.203 -5.322 -5.895 68 HB2 TYR 10 2HB TYR 10 -1.676 -4.262 -4.135 69 HB3 TYR 10 1HB TYR 10 -2.674 -2.819 -4.266 70 HD1 TYR 10 1HD TYR 10 -2.741 -6.403 -3.381 71 HD2 TYR 10 2HD TYR 10 -4.734 -2.669 -3.061 72 HE1 TYR 10 1HE TYR 10 -4.251 -7.374 -1.727 73 HE2 TYR 10 2HE TYR 10 -6.263 -3.621 -1.398 74 HH TYR 10 HH TYR 10 -5.699 -6.710 0.029 75 H LYS 11 HN LYS 11 -4.818 -5.128 -7.225 76 HA LYS 11 HA LYS 11 -6.028 -2.517 -7.703 77 HB2 LYS 11 2HB LYS 11 -6.401 -5.141 -9.126 78 HB3 LYS 11 1HB LYS 11 -7.055 -3.587 -9.630 79 HG2 LYS 11 2HG LYS 11 -4.832 -2.725 -10.045 80 HG3 LYS 11 1HG LYS 11 -4.112 -4.190 -9.390 81 HD2 LYS 11 2HD LYS 11 -5.842 -4.044 -11.858 82 HD3 LYS 11 1HD LYS 11 -4.083 -4.154 -11.848 83 HE2 LYS 11 2HE LYS 11 -6.018 -6.226 -10.785 84 HE3 LYS 11 1HE LYS 11 -5.073 -6.332 -12.258 85 HZ1 LYS 11 1HZ LYS 11 -3.925 -6.247 -9.500 86 HZ2 LYS 11 2HZ LYS 11 -3.036 -6.364 -10.918 87 HZ3 LYS 11 3HZ LYS 11 -4.068 -7.601 -10.475 88 H GLY 12 HN GLY 12 -7.639 -2.077 -6.409 89 HA2 GLY 12 2HA GLY 12 -10.063 -2.869 -6.336 90 HA3 GLY 12 1HA GLY 12 -9.352 -4.225 -5.457 91 HA PRO 13 HA PRO 13 -10.111 -0.693 -2.522 92 HB2 PRO 13 2HB PRO 13 -12.246 -2.223 -1.306 93 HB3 PRO 13 1HB PRO 13 -12.309 -0.618 -2.026 94 HG2 PRO 13 2HG PRO 13 -13.524 -2.788 -3.137 95 HG3 PRO 13 1HG PRO 13 -12.926 -1.418 -4.093 96 HD2 PRO 13 2HD PRO 13 -11.659 -4.081 -3.587 97 HD3 PRO 13 1HD PRO 13 -11.765 -3.158 -5.105 98 H CYS 14 HN CYS 14 -9.737 -0.744 -0.336 99 HA CYS 14 HA CYS 14 -8.330 -3.084 0.625 100 HB2 CYS 14 2HB CYS 14 -7.163 -0.962 0.711 101 HB3 CYS 14 1HB CYS 14 -8.497 -0.233 1.594 102 H PHE 15 HN PHE 15 -9.507 -4.451 1.722 103 HA PHE 15 HA PHE 15 -11.767 -3.533 3.327 104 HB2 PHE 15 2HB PHE 15 -10.925 -6.340 2.597 105 HB3 PHE 15 1HB PHE 15 -12.443 -5.867 3.355 106 HD1 PHE 15 1HD PHE 15 -10.778 -6.501 0.290 107 HD2 PHE 15 2HD PHE 15 -13.944 -4.247 2.026 108 HE1 PHE 15 1HE PHE 15 -11.771 -6.183 -1.933 109 HE2 PHE 15 2HE PHE 15 -14.937 -3.937 -0.196 110 HZ PHE 15 HZ PHE 15 -13.853 -4.899 -2.172 111 H THR 16 HN THR 16 -8.660 -5.054 3.445 112 HA THR 16 HA THR 16 -8.629 -4.788 6.346 113 HB THR 16 HB THR 16 -7.392 -7.047 4.765 114 HG1 THR 16 1HG THR 16 -9.360 -7.854 4.866 115 HG21 THR 16 1HG2 THR 16 -6.188 -6.522 6.826 116 HG22 THR 16 2HG2 THR 16 -7.005 -8.077 6.980 117 HG23 THR 16 3HG2 THR 16 -7.686 -6.644 7.750 118 H THR 17 HN THR 17 -7.095 -3.286 6.705 119 HA THR 17 HA THR 17 -5.414 -2.447 4.620 120 HB THR 17 HB THR 17 -6.242 -0.856 6.353 121 HG1 THR 17 1HG THR 17 -4.171 -0.636 5.071 122 HG21 THR 17 1HG2 THR 17 -5.026 -0.677 8.498 123 HG22 THR 17 2HG2 THR 17 -4.195 -2.191 8.130 124 HG23 THR 17 3HG2 THR 17 -5.945 -2.170 8.360 125 H GLY 18 HN GLY 18 -4.905 -4.711 7.203 126 HA2 GLY 18 2HA GLY 18 -2.100 -4.876 7.118 127 HA3 GLY 18 1HA GLY 18 -3.185 -6.172 7.603 128 H SER 19 HN SER 19 -4.547 -6.246 5.049 129 HA SER 19 HA SER 19 -2.833 -8.043 3.645 130 HB2 SER 19 2HB SER 19 -5.231 -8.443 3.717 131 HB3 SER 19 1HB SER 19 -5.549 -6.871 2.997 132 HG SER 19 HG SER 19 -4.071 -8.918 1.706 133 H CYS 20 HN CYS 20 -4.069 -4.812 3.126 134 HA CYS 20 HA CYS 20 -3.000 -4.305 0.583 135 HB2 CYS 20 2HB CYS 20 -4.763 -2.951 1.552 136 HB3 CYS 20 1HB CYS 20 -3.717 -2.489 2.887 137 H ASP 21 HN ASP 21 -1.869 -3.560 3.849 138 HA ASP 21 HA ASP 21 0.521 -2.284 3.256 139 HB2 ASP 21 2HB ASP 21 -0.520 -2.188 5.440 140 HB3 ASP 21 1HB ASP 21 -0.305 -3.920 5.650 141 H ASP 22 HN ASP 22 -0.160 -5.673 3.923 142 HA ASP 22 HA ASP 22 2.456 -6.690 3.782 143 HB2 ASP 22 2HB ASP 22 0.481 -7.942 4.594 144 HB3 ASP 22 1HB ASP 22 -0.093 -8.065 2.938 145 H HIS 23 HN HIS 23 -0.028 -6.457 1.243 146 HA HIS 23 HA HIS 23 1.553 -7.545 -0.795 147 HB2 HIS 23 2HB HIS 23 -0.908 -7.352 -0.930 148 HB3 HIS 23 1HB HIS 23 -0.763 -5.605 -1.031 149 HD1 HIS 23 1HD HIS 23 -0.838 -8.639 -3.144 150 HD2 HIS 23 2HD HIS 23 0.461 -4.705 -3.479 151 HE1 HIS 23 1HE HIS 23 -0.604 -8.180 -5.608 152 H CYS 24 HN CYS 24 1.036 -4.159 0.165 153 HA CYS 24 HA CYS 24 2.646 -3.206 -1.899 154 HB2 CYS 24 2HB CYS 24 1.709 -1.858 0.619 155 HB3 CYS 24 1HB CYS 24 2.740 -1.039 -0.557 156 H LYS 25 HN LYS 25 3.525 -4.399 1.218 157 HA LYS 25 HA LYS 25 6.237 -3.447 1.027 158 HB2 LYS 25 2HB LYS 25 4.911 -5.491 2.794 159 HB3 LYS 25 1HB LYS 25 6.620 -5.111 2.887 160 HG2 LYS 25 2HG LYS 25 6.156 -2.876 3.577 161 HG3 LYS 25 1HG LYS 25 4.430 -3.089 3.259 162 HD2 LYS 25 2HD LYS 25 4.263 -4.737 5.008 163 HD3 LYS 25 1HD LYS 25 6.007 -4.686 5.257 164 HE2 LYS 25 2HE LYS 25 5.899 -2.475 6.122 165 HE3 LYS 25 1HE LYS 25 4.217 -2.304 5.617 166 HZ1 LYS 25 1HZ LYS 25 4.492 -2.771 8.014 167 HZ2 LYS 25 2HZ LYS 25 5.091 -4.310 7.635 168 HZ3 LYS 25 3HZ LYS 25 3.525 -3.833 7.156 169 H ASN 26 HN ASN 26 4.613 -6.535 0.582 170 HA ASN 26 HA ASN 26 7.022 -7.932 -0.074 171 HB2 ASN 26 2HB ASN 26 4.140 -8.702 0.041 172 HB3 ASN 26 1HB ASN 26 5.356 -9.788 -0.626 173 HD21 ASN 26 1HD2 ASN 26 3.644 -9.750 1.922 174 HD22 ASN 26 2HD2 ASN 26 4.790 -10.068 3.148 175 H LYS 27 HN LYS 27 4.197 -6.989 -2.018 176 HA LYS 27 HA LYS 27 5.503 -8.075 -4.370 177 HB2 LYS 27 2HB LYS 27 3.153 -8.563 -4.193 178 HB3 LYS 27 1HB LYS 27 2.769 -6.870 -3.929 179 HG2 LYS 27 2HG LYS 27 2.154 -7.471 -6.168 180 HG3 LYS 27 1HG LYS 27 3.528 -6.372 -6.226 181 HD2 LYS 27 2HD LYS 27 4.985 -8.445 -6.402 182 HD3 LYS 27 1HD LYS 27 3.494 -9.344 -6.691 183 HE2 LYS 27 2HE LYS 27 4.612 -7.084 -8.344 184 HE3 LYS 27 1HE LYS 27 4.481 -8.773 -8.806 185 HZ1 LYS 27 1HZ LYS 27 2.184 -6.939 -8.303 186 HZ2 LYS 27 2HZ LYS 27 2.089 -8.572 -8.735 187 HZ3 LYS 27 3HZ LYS 27 2.769 -7.471 -9.804 188 H GLU 28 HN GLU 28 4.219 -4.991 -3.236 189 HA GLU 28 HA GLU 28 5.196 -3.640 -5.572 190 HB2 GLU 28 2HB GLU 28 4.044 -2.445 -3.053 191 HB3 GLU 28 1HB GLU 28 4.310 -1.615 -4.572 192 HG2 GLU 28 2HG GLU 28 2.430 -3.940 -4.226 193 HG3 GLU 28 1HG GLU 28 1.947 -2.244 -4.233 194 H HIS 29 HN HIS 29 6.541 -4.503 -2.607 195 HA HIS 29 HA HIS 29 8.410 -4.000 -1.478 196 HB2 HIS 29 2HB HIS 29 9.283 -3.509 -4.301 197 HB3 HIS 29 1HB HIS 29 10.398 -3.214 -2.971 198 HD1 HIS 29 1HD HIS 29 9.112 -5.896 -5.096 199 HD2 HIS 29 2HD HIS 29 10.871 -5.522 -1.363 200 HE1 HIS 29 1HE HIS 29 9.976 -8.199 -4.509 201 H LEU 30 HN LEU 30 6.553 -2.119 -1.280 202 HA LEU 30 HA LEU 30 8.062 0.366 -1.200 203 HB2 LEU 30 2HB LEU 30 5.105 -0.090 -0.756 204 HB3 LEU 30 1HB LEU 30 5.907 1.460 -0.886 205 HG LEU 30 HG LEU 30 5.450 -0.554 -3.073 206 HD11 LEU 30 1HD1 LEU 30 4.184 1.252 -4.131 207 HD12 LEU 30 2HD1 LEU 30 4.421 2.238 -2.685 208 HD13 LEU 30 3HD1 LEU 30 3.512 0.729 -2.589 209 HD21 LEU 30 1HD2 LEU 30 7.067 2.003 -3.208 210 HD22 LEU 30 2HD2 LEU 30 6.522 1.083 -4.604 211 HD23 LEU 30 3HD2 LEU 30 7.643 0.356 -3.459 212 H ARG 31 HN ARG 31 6.982 1.602 0.924 213 HA ARG 31 HA ARG 31 8.302 0.150 3.025 214 HB2 ARG 31 2HB ARG 31 8.763 2.500 2.820 215 HB3 ARG 31 1HB ARG 31 7.058 2.896 2.956 216 HG2 ARG 31 2HG ARG 31 7.027 2.174 5.252 217 HG3 ARG 31 1HG ARG 31 8.691 1.615 5.130 218 HD2 ARG 31 2HD ARG 31 9.438 3.897 4.735 219 HD3 ARG 31 1HD ARG 31 7.769 4.464 4.814 220 HE ARG 31 HE ARG 31 7.973 3.273 7.149 221 HH11 ARG 31 1HH1 ARG 31 10.316 5.453 5.605 222 HH12 ARG 31 2HH1 ARG 31 10.875 6.092 7.072 223 HH21 ARG 31 1HH2 ARG 31 8.749 4.124 9.112 224 HH22 ARG 31 2HH2 ARG 31 9.950 5.343 9.143 225 H SER 32 HN SER 32 4.979 1.213 2.381 226 HA SER 32 HA SER 32 3.911 -0.735 4.169 227 HB2 SER 32 2HB SER 32 4.640 0.996 5.796 228 HB3 SER 32 1HB SER 32 3.732 2.208 4.901 229 HG SER 32 HG SER 32 2.436 -0.094 5.872 230 H GLY 33 HN GLY 33 1.492 -0.539 4.148 231 HA2 GLY 33 2HA GLY 33 0.555 0.961 1.795 232 HA3 GLY 33 1HA GLY 33 -0.008 -0.666 2.140 233 H ARG 34 HN ARG 34 -0.982 2.423 2.300 234 HA ARG 34 HA ARG 34 -2.488 1.922 4.753 235 HB2 ARG 34 2HB ARG 34 -1.599 4.584 3.637 236 HB3 ARG 34 1HB ARG 34 -2.647 4.391 5.037 237 HG2 ARG 34 2HG ARG 34 -0.734 3.161 6.128 238 HG3 ARG 34 1HG ARG 34 0.260 3.664 4.762 239 HD2 ARG 34 2HD ARG 34 -1.193 5.476 6.692 240 HD3 ARG 34 1HD ARG 34 0.543 5.197 6.641 241 HE ARG 34 HE ARG 34 -0.125 6.135 4.134 242 HH11 ARG 34 1HH1 ARG 34 -0.201 7.406 7.432 243 HH12 ARG 34 2HH1 ARG 34 -0.189 9.042 6.939 244 HH21 ARG 34 1HH2 ARG 34 -0.235 8.312 3.485 245 HH22 ARG 34 2HH2 ARG 34 -0.220 9.589 4.627 246 H CYS 35 HN CYS 35 -4.662 2.478 4.728 247 HA CYS 35 HA CYS 35 -5.755 2.644 2.004 248 HB2 CYS 35 2HB CYS 35 -7.057 1.484 4.478 249 HB3 CYS 35 1HB CYS 35 -7.600 1.331 2.805 250 H ARG 36 HN ARG 36 -6.739 4.427 1.518 251 HA ARG 36 HA ARG 36 -7.261 6.365 3.608 252 HB2 ARG 36 2HB ARG 36 -7.396 6.500 0.626 253 HB3 ARG 36 1HB ARG 36 -7.858 7.870 1.637 254 HG2 ARG 36 2HG ARG 36 -5.474 7.640 2.606 255 HG3 ARG 36 1HG ARG 36 -5.172 6.610 1.215 256 HD2 ARG 36 2HD ARG 36 -4.482 8.901 0.764 257 HD3 ARG 36 1HD ARG 36 -5.810 8.421 -0.295 258 HE ARG 36 HE ARG 36 -6.632 9.738 2.112 259 HH11 ARG 36 1HH1 ARG 36 -5.488 10.390 -1.179 260 HH12 ARG 36 2HH1 ARG 36 -6.345 11.847 -1.319 261 HH21 ARG 36 1HH2 ARG 36 -7.772 11.777 1.911 262 HH22 ARG 36 2HH2 ARG 36 -7.639 12.649 0.448 263 H ASP 37 HN ASP 37 -9.358 7.793 2.999 264 HA ASP 37 HA ASP 37 -11.585 6.095 3.610 265 HB2 ASP 37 2HB ASP 37 -12.874 8.154 3.817 266 HB3 ASP 37 1HB ASP 37 -11.322 8.357 4.615 267 H ASP 38 HN ASP 38 -10.123 6.882 0.843 268 HA ASP 38 HA ASP 38 -12.412 6.817 -0.949 269 HB2 ASP 38 2HB ASP 38 -10.383 8.083 -1.575 270 HB3 ASP 38 1HB ASP 38 -9.429 6.612 -1.464 271 H PHE 39 HN PHE 39 -10.664 4.697 0.892 272 HA PHE 39 HA PHE 39 -10.577 2.546 1.245 273 HB2 PHE 39 2HB PHE 39 -12.702 2.326 -0.887 274 HB3 PHE 39 1HB PHE 39 -12.128 0.956 0.057 275 HD1 PHE 39 1HD PHE 39 -12.428 1.016 2.550 276 HD2 PHE 39 2HD PHE 39 -14.330 3.776 -0.049 277 HE1 PHE 39 1HE PHE 39 -14.060 1.549 4.321 278 HE2 PHE 39 2HE PHE 39 -15.966 4.321 1.704 279 HZ PHE 39 HZ PHE 39 -15.832 3.201 3.899 280 H ARG 40 HN ARG 40 -9.389 3.867 -1.407 281 HA ARG 40 HA ARG 40 -8.314 1.389 -2.464 282 HB2 ARG 40 2HB ARG 40 -9.018 3.035 -4.104 283 HB3 ARG 40 1HB ARG 40 -7.987 4.262 -3.372 284 HG2 ARG 40 2HG ARG 40 -6.990 3.498 -5.379 285 HG3 ARG 40 1HG ARG 40 -6.062 2.906 -4.003 286 HD2 ARG 40 2HD ARG 40 -7.152 0.729 -4.217 287 HD3 ARG 40 1HD ARG 40 -8.029 1.305 -5.636 288 HE ARG 40 HE ARG 40 -5.122 1.370 -5.506 289 HH11 ARG 40 1HH1 ARG 40 -8.081 0.275 -7.140 290 HH12 ARG 40 2HH1 ARG 40 -7.258 -0.333 -8.504 291 HH21 ARG 40 1HH2 ARG 40 -3.973 0.450 -7.466 292 HH22 ARG 40 2HH2 ARG 40 -4.936 -0.216 -8.678 293 H CYS 41 HN CYS 41 -6.044 1.036 -2.609 294 HA CYS 41 HA CYS 41 -4.680 1.729 -0.215 295 HB2 CYS 41 2HB CYS 41 -4.053 -0.055 -2.517 296 HB3 CYS 41 1HB CYS 41 -2.879 0.280 -1.249 297 H TRP 42 HN TRP 42 -3.536 3.395 0.066 298 HA TRP 42 HA TRP 42 -1.862 4.424 -2.087 299 HB2 TRP 42 2HB TRP 42 -3.387 5.728 0.081 300 HB3 TRP 42 1HB TRP 42 -1.730 6.292 -0.053 301 HD1 TRP 42 1HD TRP 42 -1.077 7.614 -2.285 302 HE1 TRP 42 1HE TRP 42 -2.526 8.889 -4.007 303 HE3 TRP 42 3HE TRP 42 -5.665 5.711 -1.090 304 HZ2 TRP 42 2HZ TRP 42 -5.224 9.079 -4.735 305 HZ3 TRP 42 3HZ TRP 42 -7.635 6.500 -2.361 306 HH2 TRP 42 2HH TRP 42 -7.408 8.146 -4.133 307 H CYS 43 HN CYS 43 0.085 3.638 -1.871 308 HA CYS 43 HA CYS 43 0.833 2.731 0.777 309 HB2 CYS 43 2HB CYS 43 1.655 1.656 -1.918 310 HB3 CYS 43 1HB CYS 43 2.220 1.042 -0.357 311 H THR 44 HN THR 44 2.719 3.188 1.630 312 HA THR 44 HA THR 44 3.902 5.662 0.841 313 HB THR 44 HB THR 44 4.769 3.772 3.018 314 HG1 THR 44 1HG THR 44 2.445 5.460 2.919 315 HG21 THR 44 1HG2 THR 44 5.351 5.868 4.172 316 HG22 THR 44 2HG2 THR 44 4.778 6.789 2.780 317 HG23 THR 44 3HG2 THR 44 6.182 5.735 2.624 318 H LYS 45 HN LYS 45 5.744 5.812 -0.296 319 HA LYS 45 HA LYS 45 7.403 3.439 -0.619 320 HB2 LYS 45 2HB LYS 45 7.738 4.140 -3.005 321 HB3 LYS 45 1HB LYS 45 6.116 3.588 -2.605 322 HG2 LYS 45 2HG LYS 45 5.430 5.986 -2.425 323 HG3 LYS 45 1HG LYS 45 7.014 6.419 -3.067 324 HD2 LYS 45 2HD LYS 45 5.009 4.630 -4.463 325 HD3 LYS 45 1HD LYS 45 5.241 6.340 -4.811 326 HE2 LYS 45 2HE LYS 45 7.528 5.907 -5.503 327 HE3 LYS 45 1HE LYS 45 7.352 4.200 -5.092 328 HZ1 LYS 45 1HZ LYS 45 7.128 4.630 -7.453 329 HZ2 LYS 45 2HZ LYS 45 5.770 5.592 -7.219 330 HZ3 LYS 45 3HZ LYS 45 5.739 3.959 -6.836 331 H ASN 46 HN ASN 46 9.598 3.802 -0.915 332 HA ASN 46 HA ASN 46 10.498 6.232 0.361 333 HB2 ASN 46 2HB ASN 46 12.052 3.800 -0.547 334 HB3 ASN 46 1HB ASN 46 12.743 5.166 0.316 335 HD21 ASN 46 1HD2 ASN 46 10.918 2.257 0.565 336 HD22 ASN 46 2HD2 ASN 46 10.813 2.270 2.295 337 H CYS 47 HN CYS 47 11.197 7.936 -0.686 338 HA CYS 47 HA CYS 47 12.354 7.558 -3.288 339 HB2 CYS 47 2HB CYS 47 11.024 9.597 -4.086 340 HB3 CYS 47 1HB CYS 47 10.123 8.102 -3.902 Start of MODEL 4 1 H1 LYS 1 1HT LYS 1 13.323 12.175 -1.937 2 H2 LYS 1 2HT LYS 1 12.255 11.068 -2.614 3 H3 LYS 1 3HT LYS 1 13.285 10.560 -1.386 4 HA LYS 1 HA LYS 1 12.094 12.045 0.143 5 HB2 LYS 1 2HB LYS 1 11.350 13.655 -1.577 6 HB3 LYS 1 1HB LYS 1 10.403 12.410 -2.358 7 HG2 LYS 1 2HG LYS 1 8.971 13.935 -1.160 8 HG3 LYS 1 1HG LYS 1 8.908 12.345 -0.399 9 HD2 LYS 1 2HD LYS 1 10.481 13.124 1.311 10 HD3 LYS 1 1HD LYS 1 10.527 14.709 0.540 11 HE2 LYS 1 2HE LYS 1 8.055 13.405 1.686 12 HE3 LYS 1 1HE LYS 1 9.026 14.620 2.510 13 HZ1 LYS 1 1HZ LYS 1 7.517 15.033 -0.032 14 HZ2 LYS 1 2HZ LYS 1 8.503 16.171 0.714 15 HZ3 LYS 1 3HZ LYS 1 7.121 15.645 1.489 16 H THR 2 HN THR 2 10.352 10.982 1.315 17 HA THR 2 HA THR 2 9.447 8.536 0.040 18 HB THR 2 HB THR 2 8.640 8.091 2.499 19 HG1 THR 2 1HG THR 2 10.802 9.870 2.902 20 HG21 THR 2 1HG2 THR 2 10.800 7.028 3.026 21 HG22 THR 2 2HG2 THR 2 11.558 7.962 1.731 22 HG23 THR 2 3HG2 THR 2 10.317 6.767 1.348 23 H CYS 3 HN CYS 3 7.338 8.287 -0.352 24 HA CYS 3 HA CYS 3 5.520 10.315 0.630 25 HB2 CYS 3 2HB CYS 3 4.727 10.783 -1.723 26 HB3 CYS 3 1HB CYS 3 6.344 11.379 -1.366 27 H GLU 4 HN GLU 4 3.425 9.665 0.644 28 HA GLU 4 HA GLU 4 3.015 6.833 0.236 29 HB2 GLU 4 2HB GLU 4 2.271 8.211 2.276 30 HB3 GLU 4 1HB GLU 4 1.007 8.841 1.227 31 HG2 GLU 4 2HG GLU 4 0.276 6.513 0.834 32 HG3 GLU 4 1HG GLU 4 1.476 5.992 2.000 33 H ASN 5 HN ASN 5 2.437 6.233 -1.683 34 HA ASN 5 HA ASN 5 0.762 7.964 -3.336 35 HB2 ASN 5 2HB ASN 5 3.010 8.466 -4.017 36 HB3 ASN 5 1HB ASN 5 3.437 6.766 -4.055 37 HD21 ASN 5 1HD2 ASN 5 1.802 9.366 -5.704 38 HD22 ASN 5 2HD2 ASN 5 1.635 8.521 -7.199 39 H LEU 6 HN LEU 6 -0.410 6.864 -4.911 40 HA LEU 6 HA LEU 6 -1.686 4.601 -4.144 41 HB2 LEU 6 2HB LEU 6 -1.371 5.822 -6.843 42 HB3 LEU 6 1HB LEU 6 -2.392 4.423 -6.569 43 HG LEU 6 HG LEU 6 -2.735 7.042 -5.109 44 HD11 LEU 6 1HD1 LEU 6 -4.284 5.892 -7.399 45 HD12 LEU 6 2HD1 LEU 6 -3.171 7.270 -7.523 46 HD13 LEU 6 3HD1 LEU 6 -4.631 7.378 -6.524 47 HD21 LEU 6 1HD2 LEU 6 -4.903 6.077 -4.584 48 HD22 LEU 6 2HD2 LEU 6 -3.573 5.149 -3.913 49 HD23 LEU 6 3HD2 LEU 6 -4.404 4.580 -5.366 50 H ALA 7 HN ALA 7 -1.622 2.572 -4.333 51 HA ALA 7 HA ALA 7 0.745 1.172 -4.908 52 HB1 ALA 7 1HB ALA 7 -2.069 0.118 -4.668 53 HB2 ALA 7 2HB ALA 7 -0.972 0.423 -3.326 54 HB3 ALA 7 3HB ALA 7 -0.582 -0.830 -4.514 55 H ASP 8 HN ASP 8 1.464 0.319 -6.724 56 HA ASP 8 HA ASP 8 0.094 1.054 -9.160 57 HB2 ASP 8 2HB ASP 8 2.844 -0.129 -8.741 58 HB3 ASP 8 1HB ASP 8 2.185 0.321 -10.303 59 H THR 9 HN THR 9 1.466 -1.965 -7.776 60 HA THR 9 HA THR 9 0.344 -3.479 -9.899 61 HB THR 9 HB THR 9 1.583 -4.415 -7.318 62 HG1 THR 9 1HG THR 9 3.308 -3.670 -8.035 63 HG21 THR 9 1HG2 THR 9 1.416 -5.623 -10.065 64 HG22 THR 9 2HG2 THR 9 0.450 -6.100 -8.663 65 HG23 THR 9 3HG2 THR 9 2.206 -6.345 -8.654 66 H TYR 10 HN TYR 10 -0.544 -2.696 -6.602 67 HA TYR 10 HA TYR 10 -2.687 -4.631 -6.511 68 HB2 TYR 10 2HB TYR 10 -1.413 -3.769 -4.461 69 HB3 TYR 10 1HB TYR 10 -2.236 -2.237 -4.695 70 HD1 TYR 10 1HD TYR 10 -2.532 -5.658 -3.506 71 HD2 TYR 10 2HD TYR 10 -4.661 -2.060 -4.212 72 HE1 TYR 10 1HE TYR 10 -4.353 -6.468 -2.071 73 HE2 TYR 10 2HE TYR 10 -6.485 -2.845 -2.801 74 HH TYR 10 HH TYR 10 -7.407 -4.898 -1.967 75 H LYS 11 HN LYS 11 -4.050 -4.187 -8.174 76 HA LYS 11 HA LYS 11 -4.874 -1.434 -8.665 77 HB2 LYS 11 2HB LYS 11 -5.359 -3.934 -10.270 78 HB3 LYS 11 1HB LYS 11 -5.775 -2.296 -10.754 79 HG2 LYS 11 2HG LYS 11 -3.426 -1.679 -10.773 80 HG3 LYS 11 1HG LYS 11 -2.982 -3.293 -10.224 81 HD2 LYS 11 2HD LYS 11 -2.656 -3.026 -12.641 82 HD3 LYS 11 1HD LYS 11 -3.880 -4.245 -12.278 83 HE2 LYS 11 2HE LYS 11 -5.639 -2.687 -12.745 84 HE3 LYS 11 1HE LYS 11 -4.470 -1.385 -12.958 85 HZ1 LYS 11 1HZ LYS 11 -3.655 -2.476 -14.932 86 HZ2 LYS 11 2HZ LYS 11 -5.347 -2.399 -15.078 87 HZ3 LYS 11 3HZ LYS 11 -4.604 -3.825 -14.658 88 H GLY 12 HN GLY 12 -5.883 -3.278 -6.531 89 HA2 GLY 12 2HA GLY 12 -8.744 -3.030 -7.206 90 HA3 GLY 12 1HA GLY 12 -8.091 -4.309 -6.186 91 HA PRO 13 HA PRO 13 -9.340 -0.779 -3.397 92 HB2 PRO 13 2HB PRO 13 -11.585 -1.910 -2.371 93 HB3 PRO 13 1HB PRO 13 -11.643 -0.790 -3.735 94 HG2 PRO 13 2HG PRO 13 -11.799 -3.766 -3.688 95 HG3 PRO 13 1HG PRO 13 -12.652 -2.615 -4.730 96 HD2 PRO 13 2HD PRO 13 -10.472 -4.063 -5.545 97 HD3 PRO 13 1HD PRO 13 -10.913 -2.481 -6.213 98 H CYS 14 HN CYS 14 -9.208 -0.967 -1.196 99 HA CYS 14 HA CYS 14 -8.048 -3.465 -0.226 100 HB2 CYS 14 2HB CYS 14 -6.650 -1.523 0.029 101 HB3 CYS 14 1HB CYS 14 -7.964 -0.622 0.773 102 H PHE 15 HN PHE 15 -9.123 -4.650 1.270 103 HA PHE 15 HA PHE 15 -11.542 -3.489 2.403 104 HB2 PHE 15 2HB PHE 15 -10.643 -6.399 2.389 105 HB3 PHE 15 1HB PHE 15 -12.193 -5.791 2.943 106 HD1 PHE 15 1HD PHE 15 -10.292 -6.894 0.091 107 HD2 PHE 15 2HD PHE 15 -13.743 -4.712 1.290 108 HE1 PHE 15 1HE PHE 15 -11.209 -7.106 -2.171 109 HE2 PHE 15 2HE PHE 15 -14.663 -4.923 -0.950 110 HZ PHE 15 HZ PHE 15 -13.402 -6.123 -2.706 111 H THR 16 HN THR 16 -8.901 -5.633 3.391 112 HA THR 16 HA THR 16 -8.986 -4.530 6.107 113 HB THR 16 HB THR 16 -7.453 -6.873 4.962 114 HG1 THR 16 1HG THR 16 -9.703 -7.232 4.976 115 HG21 THR 16 1HG2 THR 16 -7.928 -6.070 7.839 116 HG22 THR 16 2HG2 THR 16 -6.396 -5.965 6.975 117 HG23 THR 16 3HG2 THR 16 -7.110 -7.541 7.316 118 H THR 17 HN THR 17 -7.457 -2.983 6.602 119 HA THR 17 HA THR 17 -5.710 -1.918 4.733 120 HB THR 17 HB THR 17 -5.515 -1.722 7.758 121 HG1 THR 17 1HG THR 17 -7.255 -0.602 7.483 122 HG21 THR 17 1HG2 THR 17 -4.267 0.362 7.350 123 HG22 THR 17 2HG2 THR 17 -4.348 0.076 5.611 124 HG23 THR 17 3HG2 THR 17 -3.422 -1.016 6.640 125 H GLY 18 HN GLY 18 -5.058 -4.293 7.247 126 HA2 GLY 18 2HA GLY 18 -2.277 -4.452 6.937 127 HA3 GLY 18 1HA GLY 18 -3.311 -5.704 7.609 128 H SER 19 HN SER 19 -4.813 -5.679 4.963 129 HA SER 19 HA SER 19 -3.282 -7.810 3.802 130 HB2 SER 19 2HB SER 19 -5.736 -7.973 3.977 131 HB3 SER 19 1HB SER 19 -5.904 -6.558 2.941 132 HG SER 19 HG SER 19 -5.017 -9.148 2.328 133 H CYS 20 HN CYS 20 -4.196 -4.500 2.917 134 HA CYS 20 HA CYS 20 -2.878 -4.721 0.383 135 HB2 CYS 20 2HB CYS 20 -4.786 -3.147 0.728 136 HB3 CYS 20 1HB CYS 20 -3.768 -2.211 1.821 137 H ASP 21 HN ASP 21 -2.147 -3.510 3.595 138 HA ASP 21 HA ASP 21 0.341 -2.353 3.084 139 HB2 ASP 21 2HB ASP 21 -0.794 -2.195 5.273 140 HB3 ASP 21 1HB ASP 21 -0.515 -3.912 5.532 141 H ASP 22 HN ASP 22 -0.556 -5.666 3.851 142 HA ASP 22 HA ASP 22 1.979 -6.888 3.812 143 HB2 ASP 22 2HB ASP 22 -0.114 -7.957 4.615 144 HB3 ASP 22 1HB ASP 22 -0.685 -8.039 2.956 145 H HIS 23 HN HIS 23 -0.288 -6.229 1.160 146 HA HIS 23 HA HIS 23 1.273 -7.515 -0.823 147 HB2 HIS 23 2HB HIS 23 -1.139 -7.003 -1.129 148 HB3 HIS 23 1HB HIS 23 -0.761 -5.289 -1.149 149 HD1 HIS 23 1HD HIS 23 -0.914 -8.283 -3.339 150 HD2 HIS 23 2HD HIS 23 0.631 -4.429 -3.483 151 HE1 HIS 23 1HE HIS 23 -0.549 -7.750 -5.798 152 H CYS 24 HN CYS 24 1.006 -4.085 0.140 153 HA CYS 24 HA CYS 24 2.976 -3.318 -1.682 154 HB2 CYS 24 2HB CYS 24 1.815 -1.839 0.679 155 HB3 CYS 24 1HB CYS 24 3.059 -1.129 -0.352 156 H LYS 25 HN LYS 25 3.255 -4.542 1.534 157 HA LYS 25 HA LYS 25 6.013 -3.918 1.946 158 HB2 LYS 25 2HB LYS 25 4.246 -6.112 3.024 159 HB3 LYS 25 1HB LYS 25 5.911 -5.876 3.524 160 HG2 LYS 25 2HG LYS 25 3.827 -3.760 3.829 161 HG3 LYS 25 1HG LYS 25 4.047 -5.036 5.018 162 HD2 LYS 25 2HD LYS 25 6.461 -4.321 5.156 163 HD3 LYS 25 1HD LYS 25 6.007 -2.911 4.189 164 HE2 LYS 25 2HE LYS 25 4.390 -2.242 5.832 165 HE3 LYS 25 1HE LYS 25 4.678 -3.700 6.770 166 HZ1 LYS 25 1HZ LYS 25 5.784 -1.813 7.727 167 HZ2 LYS 25 2HZ LYS 25 6.629 -1.519 6.291 168 HZ3 LYS 25 3HZ LYS 25 6.937 -2.918 7.185 169 H ASN 26 HN ASN 26 4.304 -6.822 0.834 170 HA ASN 26 HA ASN 26 6.760 -8.263 0.429 171 HB2 ASN 26 2HB ASN 26 3.915 -9.075 -0.111 172 HB3 ASN 26 1HB ASN 26 5.315 -10.129 -0.262 173 HD21 ASN 26 1HD2 ASN 26 2.942 -10.193 1.483 174 HD22 ASN 26 2HD2 ASN 26 3.537 -10.287 3.080 175 H LYS 27 HN LYS 27 4.156 -7.185 -1.763 176 HA LYS 27 HA LYS 27 5.670 -8.249 -3.983 177 HB2 LYS 27 2HB LYS 27 3.206 -8.535 -3.960 178 HB3 LYS 27 1HB LYS 27 3.016 -6.794 -3.984 179 HG2 LYS 27 2HG LYS 27 2.633 -7.765 -6.188 180 HG3 LYS 27 1HG LYS 27 4.033 -6.693 -6.197 181 HD2 LYS 27 2HD LYS 27 5.509 -8.685 -5.975 182 HD3 LYS 27 1HD LYS 27 4.080 -9.716 -6.080 183 HE2 LYS 27 2HE LYS 27 4.992 -7.767 -8.188 184 HE3 LYS 27 1HE LYS 27 5.315 -9.495 -8.212 185 HZ1 LYS 27 1HZ LYS 27 2.559 -8.335 -8.239 186 HZ2 LYS 27 2HZ LYS 27 2.999 -9.950 -8.482 187 HZ3 LYS 27 3HZ LYS 27 3.430 -8.798 -9.595 188 H GLU 28 HN GLU 28 4.497 -5.105 -2.892 189 HA GLU 28 HA GLU 28 5.845 -3.783 -5.061 190 HB2 GLU 28 2HB GLU 28 4.500 -2.566 -2.640 191 HB3 GLU 28 1HB GLU 28 5.071 -1.707 -4.056 192 HG2 GLU 28 2HG GLU 28 2.933 -3.812 -4.153 193 HG3 GLU 28 1HG GLU 28 2.628 -2.079 -4.052 194 H HIS 29 HN HIS 29 6.669 -4.735 -1.891 195 HA HIS 29 HA HIS 29 8.521 -4.569 -0.611 196 HB2 HIS 29 2HB HIS 29 9.795 -3.760 -3.243 197 HB3 HIS 29 1HB HIS 29 10.711 -4.102 -1.779 198 HD1 HIS 29 1HD HIS 29 8.861 -5.795 -4.581 199 HD2 HIS 29 2HD HIS 29 10.836 -6.802 -1.063 200 HE1 HIS 29 1HE HIS 29 9.231 -8.271 -4.687 201 H LEU 30 HN LEU 30 6.767 -2.400 -0.739 202 HA LEU 30 HA LEU 30 8.374 0.019 -0.612 203 HB2 LEU 30 2HB LEU 30 5.420 -0.390 -0.212 204 HB3 LEU 30 1HB LEU 30 6.238 1.154 -0.333 205 HG LEU 30 HG LEU 30 5.949 -0.898 -2.493 206 HD11 LEU 30 1HD1 LEU 30 3.899 0.249 -2.114 207 HD12 LEU 30 2HD1 LEU 30 4.616 0.874 -3.603 208 HD13 LEU 30 3HD1 LEU 30 4.707 1.810 -2.109 209 HD21 LEU 30 1HD2 LEU 30 6.980 0.791 -3.977 210 HD22 LEU 30 2HD2 LEU 30 8.084 0.181 -2.750 211 HD23 LEU 30 3HD2 LEU 30 7.350 1.773 -2.558 212 H ARG 31 HN ARG 31 7.544 1.509 1.317 213 HA ARG 31 HA ARG 31 8.589 0.280 3.638 214 HB2 ARG 31 2HB ARG 31 8.883 2.691 3.252 215 HB3 ARG 31 1HB ARG 31 7.152 2.943 3.380 216 HG2 ARG 31 2HG ARG 31 7.237 2.128 5.703 217 HG3 ARG 31 1HG ARG 31 8.980 1.965 5.549 218 HD2 ARG 31 2HD ARG 31 9.167 4.382 5.185 219 HD3 ARG 31 1HD ARG 31 7.413 4.532 5.336 220 HE ARG 31 HE ARG 31 8.797 3.252 7.516 221 HH11 ARG 31 1HH1 ARG 31 7.504 6.324 6.339 222 HH12 ARG 31 2HH1 ARG 31 7.228 6.962 7.895 223 HH21 ARG 31 1HH2 ARG 31 8.425 4.144 9.632 224 HH22 ARG 31 2HH2 ARG 31 7.794 5.717 9.807 225 H SER 32 HN SER 32 5.295 1.106 2.643 226 HA SER 32 HA SER 32 4.126 -0.937 4.148 227 HB2 SER 32 2HB SER 32 2.785 0.751 5.663 228 HB3 SER 32 1HB SER 32 4.393 0.235 6.163 229 HG SER 32 HG SER 32 3.792 2.693 4.792 230 H GLY 33 HN GLY 33 1.589 -0.474 4.234 231 HA2 GLY 33 2HA GLY 33 0.839 1.085 1.853 232 HA3 GLY 33 1HA GLY 33 0.299 -0.575 2.018 233 H ARG 34 HN ARG 34 -0.960 2.356 2.187 234 HA ARG 34 HA ARG 34 -2.513 1.681 4.555 235 HB2 ARG 34 2HB ARG 34 -1.693 4.404 3.584 236 HB3 ARG 34 1HB ARG 34 -2.904 4.136 4.825 237 HG2 ARG 34 2HG ARG 34 -1.221 3.021 6.216 238 HG3 ARG 34 1HG ARG 34 -0.008 3.326 4.969 239 HD2 ARG 34 2HD ARG 34 0.119 4.971 6.735 240 HD3 ARG 34 1HD ARG 34 -0.357 5.722 5.212 241 HE ARG 34 HE ARG 34 -2.317 4.988 7.270 242 HH11 ARG 34 1HH1 ARG 34 -1.048 7.366 4.977 243 HH12 ARG 34 2HH1 ARG 34 -2.067 8.629 5.481 244 HH21 ARG 34 1HH2 ARG 34 -3.728 6.683 7.969 245 HH22 ARG 34 2HH2 ARG 34 -3.675 8.222 7.231 246 H CYS 35 HN CYS 35 -4.608 1.746 4.449 247 HA CYS 35 HA CYS 35 -5.780 2.126 1.811 248 HB2 CYS 35 2HB CYS 35 -6.921 0.753 4.254 249 HB3 CYS 35 1HB CYS 35 -7.559 0.692 2.608 250 H ARG 36 HN ARG 36 -6.400 4.101 1.573 251 HA ARG 36 HA ARG 36 -7.158 5.839 3.707 252 HB2 ARG 36 2HB ARG 36 -7.349 6.081 0.719 253 HB3 ARG 36 1HB ARG 36 -7.702 7.397 1.830 254 HG2 ARG 36 2HG ARG 36 -5.033 6.006 1.634 255 HG3 ARG 36 1HG ARG 36 -5.440 7.478 0.756 256 HD2 ARG 36 2HD ARG 36 -5.901 8.562 2.949 257 HD3 ARG 36 1HD ARG 36 -5.300 7.109 3.746 258 HE ARG 36 HE ARG 36 -3.123 7.556 2.659 259 HH11 ARG 36 1HH1 ARG 36 -5.375 10.285 2.935 260 HH12 ARG 36 2HH1 ARG 36 -4.137 11.451 2.834 261 HH21 ARG 36 1HH2 ARG 36 -1.566 9.041 2.517 262 HH22 ARG 36 2HH2 ARG 36 -1.832 10.741 2.558 263 H ASP 37 HN ASP 37 -9.299 7.155 3.339 264 HA ASP 37 HA ASP 37 -11.517 5.480 3.816 265 HB2 ASP 37 2HB ASP 37 -11.394 7.765 4.693 266 HB3 ASP 37 1HB ASP 37 -11.403 8.410 3.060 267 H ASP 38 HN ASP 38 -10.150 6.748 1.016 268 HA ASP 38 HA ASP 38 -12.212 6.632 -0.905 269 HB2 ASP 38 2HB ASP 38 -9.257 6.162 -1.272 270 HB3 ASP 38 1HB ASP 38 -10.398 6.587 -2.533 271 H PHE 39 HN PHE 39 -10.548 4.189 0.778 272 HA PHE 39 HA PHE 39 -10.415 1.965 0.762 273 HB2 PHE 39 2HB PHE 39 -12.350 2.011 -1.570 274 HB3 PHE 39 1HB PHE 39 -11.819 0.559 -0.739 275 HD1 PHE 39 1HD PHE 39 -12.181 0.638 1.878 276 HD2 PHE 39 2HD PHE 39 -14.337 2.925 -0.971 277 HE1 PHE 39 1HE PHE 39 -14.039 0.871 3.478 278 HE2 PHE 39 2HE PHE 39 -16.194 3.164 0.617 279 HZ PHE 39 HZ PHE 39 -16.041 2.133 2.845 280 H ARG 40 HN ARG 40 -9.270 3.865 -1.426 281 HA ARG 40 HA ARG 40 -8.008 1.850 -3.090 282 HB2 ARG 40 2HB ARG 40 -8.960 3.913 -4.138 283 HB3 ARG 40 1HB ARG 40 -7.864 4.880 -3.174 284 HG2 ARG 40 2HG ARG 40 -7.076 4.712 -5.415 285 HG3 ARG 40 1HG ARG 40 -5.995 3.845 -4.325 286 HD2 ARG 40 2HD ARG 40 -7.048 1.724 -4.986 287 HD3 ARG 40 1HD ARG 40 -8.093 2.620 -6.100 288 HE ARG 40 HE ARG 40 -6.023 3.367 -7.179 289 HH11 ARG 40 1HH1 ARG 40 -6.228 0.161 -5.621 290 HH12 ARG 40 2HH1 ARG 40 -4.807 -0.406 -6.371 291 HH21 ARG 40 1HH2 ARG 40 -4.124 2.517 -8.242 292 HH22 ARG 40 2HH2 ARG 40 -3.575 0.962 -7.913 293 H CYS 41 HN CYS 41 -5.672 1.691 -3.144 294 HA CYS 41 HA CYS 41 -4.588 2.080 -0.500 295 HB2 CYS 41 2HB CYS 41 -3.701 0.446 -2.831 296 HB3 CYS 41 1HB CYS 41 -2.746 0.633 -1.369 297 H TRP 42 HN TRP 42 -3.374 3.634 -0.007 298 HA TRP 42 HA TRP 42 -1.572 4.803 -1.975 299 HB2 TRP 42 2HB TRP 42 -3.103 5.898 0.338 300 HB3 TRP 42 1HB TRP 42 -1.468 6.495 0.181 301 HD1 TRP 42 1HD TRP 42 -0.964 8.182 -1.749 302 HE1 TRP 42 1HE TRP 42 -2.471 9.570 -3.320 303 HE3 TRP 42 3HE TRP 42 -5.405 5.765 -1.017 304 HZ2 TRP 42 2HZ TRP 42 -5.154 9.646 -4.124 305 HZ3 TRP 42 3HZ TRP 42 -7.397 6.583 -2.217 306 HH2 TRP 42 2HH TRP 42 -7.265 8.473 -3.737 307 H CYS 43 HN CYS 43 0.352 3.824 -1.775 308 HA CYS 43 HA CYS 43 1.002 2.773 0.852 309 HB2 CYS 43 2HB CYS 43 1.906 1.821 -1.872 310 HB3 CYS 43 1HB CYS 43 2.486 1.167 -0.341 311 H THR 44 HN THR 44 3.051 2.942 1.657 312 HA THR 44 HA THR 44 4.209 5.506 1.227 313 HB THR 44 HB THR 44 5.261 3.299 2.959 314 HG1 THR 44 1HG THR 44 3.209 4.992 3.900 315 HG21 THR 44 1HG2 THR 44 4.999 6.288 3.253 316 HG22 THR 44 2HG2 THR 44 6.488 5.400 2.916 317 HG23 THR 44 3HG2 THR 44 5.672 5.211 4.472 318 H LYS 45 HN LYS 45 5.615 5.699 -0.497 319 HA LYS 45 HA LYS 45 7.526 3.521 -0.917 320 HB2 LYS 45 2HB LYS 45 7.355 3.863 -3.325 321 HB3 LYS 45 1HB LYS 45 5.811 3.401 -2.630 322 HG2 LYS 45 2HG LYS 45 5.101 5.758 -2.713 323 HG3 LYS 45 1HG LYS 45 6.637 6.168 -3.474 324 HD2 LYS 45 2HD LYS 45 4.955 5.939 -5.199 325 HD3 LYS 45 1HD LYS 45 6.092 4.603 -5.317 326 HE2 LYS 45 2HE LYS 45 4.543 3.112 -4.206 327 HE3 LYS 45 1HE LYS 45 3.421 4.442 -3.924 328 HZ1 LYS 45 1HZ LYS 45 2.728 3.137 -5.793 329 HZ2 LYS 45 2HZ LYS 45 4.201 3.304 -6.549 330 HZ3 LYS 45 3HZ LYS 45 3.200 4.658 -6.342 331 H ASN 46 HN ASN 46 9.281 4.356 -2.469 332 HA ASN 46 HA ASN 46 10.227 6.880 -1.403 333 HB2 ASN 46 2HB ASN 46 11.632 4.614 -2.831 334 HB3 ASN 46 1HB ASN 46 12.392 6.156 -2.463 335 HD21 ASN 46 1HD2 ASN 46 13.010 6.597 -0.382 336 HD22 ASN 46 2HD2 ASN 46 12.984 5.432 0.873 337 H CYS 47 HN CYS 47 10.568 8.564 -2.673 338 HA CYS 47 HA CYS 47 10.372 8.280 -5.519 339 HB2 CYS 47 2HB CYS 47 8.872 10.377 -5.488 340 HB3 CYS 47 1HB CYS 47 8.117 8.859 -5.029 Start of MODEL 5 1 H1 LYS 1 1HT LYS 1 12.668 12.548 0.168 2 H2 LYS 1 2HT LYS 1 11.278 12.030 -0.694 3 H3 LYS 1 3HT LYS 1 12.479 10.946 -0.343 4 HA LYS 1 HA LYS 1 12.017 11.021 1.977 5 HB2 LYS 1 2HB LYS 1 9.770 12.910 1.178 6 HB3 LYS 1 1HB LYS 1 10.075 12.279 2.783 7 HG2 LYS 1 2HG LYS 1 12.201 13.516 2.837 8 HG3 LYS 1 1HG LYS 1 11.803 14.133 1.230 9 HD2 LYS 1 2HD LYS 1 11.214 15.810 2.860 10 HD3 LYS 1 1HD LYS 1 9.750 15.144 2.146 11 HE2 LYS 1 2HE LYS 1 9.420 15.389 4.515 12 HE3 LYS 1 1HE LYS 1 9.496 13.672 4.144 13 HZ1 LYS 1 1HZ LYS 1 10.771 14.120 6.095 14 HZ2 LYS 1 2HZ LYS 1 11.604 15.356 5.347 15 HZ3 LYS 1 3HZ LYS 1 11.887 13.774 4.877 16 H THR 2 HN THR 2 9.282 10.679 2.560 17 HA THR 2 HA THR 2 8.797 8.474 0.786 18 HB THR 2 HB THR 2 6.894 8.026 2.458 19 HG1 THR 2 1HG THR 2 7.379 10.227 3.472 20 HG21 THR 2 1HG2 THR 2 8.895 6.686 2.166 21 HG22 THR 2 2HG2 THR 2 8.493 6.817 3.885 22 HG23 THR 2 3HG2 THR 2 9.801 7.789 3.192 23 H CYS 3 HN CYS 3 7.375 8.378 -0.647 24 HA CYS 3 HA CYS 3 5.424 10.520 -0.863 25 HB2 CYS 3 2HB CYS 3 5.466 9.826 -3.318 26 HB3 CYS 3 1HB CYS 3 6.926 10.620 -2.730 27 H GLU 4 HN GLU 4 3.466 9.774 -0.268 28 HA GLU 4 HA GLU 4 3.073 6.916 -0.411 29 HB2 GLU 4 2HB GLU 4 2.498 8.421 1.632 30 HB3 GLU 4 1HB GLU 4 1.082 8.879 0.693 31 HG2 GLU 4 2HG GLU 4 0.157 6.784 0.808 32 HG3 GLU 4 1HG GLU 4 1.695 6.001 1.157 33 H ASN 5 HN ASN 5 2.277 6.081 -2.109 34 HA ASN 5 HA ASN 5 0.739 7.731 -4.008 35 HB2 ASN 5 2HB ASN 5 3.010 7.840 -4.732 36 HB3 ASN 5 1HB ASN 5 3.259 6.134 -4.432 37 HD21 ASN 5 1HD2 ASN 5 2.007 8.498 -6.607 38 HD22 ASN 5 2HD2 ASN 5 1.800 7.439 -7.957 39 H LEU 6 HN LEU 6 -0.676 6.584 -5.347 40 HA LEU 6 HA LEU 6 -1.974 4.367 -4.328 41 HB2 LEU 6 2HB LEU 6 -1.967 5.608 -7.036 42 HB3 LEU 6 1HB LEU 6 -2.848 4.130 -6.739 43 HG LEU 6 HG LEU 6 -3.334 6.735 -5.290 44 HD11 LEU 6 1HD1 LEU 6 -5.350 6.824 -6.668 45 HD12 LEU 6 2HD1 LEU 6 -4.837 5.346 -7.492 46 HD13 LEU 6 3HD1 LEU 6 -3.898 6.830 -7.680 47 HD21 LEU 6 1HD2 LEU 6 -5.374 5.610 -4.560 48 HD22 LEU 6 2HD2 LEU 6 -3.944 4.764 -3.980 49 HD23 LEU 6 3HD2 LEU 6 -4.852 4.127 -5.356 50 H ALA 7 HN ALA 7 -1.950 2.317 -4.622 51 HA ALA 7 HA ALA 7 0.262 1.089 -6.040 52 HB1 ALA 7 1HB ALA 7 -0.245 0.383 -3.753 53 HB2 ALA 7 2HB ALA 7 -0.514 -0.960 -4.877 54 HB3 ALA 7 3HB ALA 7 -1.880 -0.033 -4.243 55 H ASP 8 HN ASP 8 -0.230 1.011 -8.204 56 HA ASP 8 HA ASP 8 -2.911 0.409 -9.099 57 HB2 ASP 8 2HB ASP 8 -1.531 1.896 -10.484 58 HB3 ASP 8 1HB ASP 8 -0.330 0.624 -10.682 59 H THR 9 HN THR 9 0.003 -1.288 -8.419 60 HA THR 9 HA THR 9 -0.477 -3.641 -9.829 61 HB THR 9 HB THR 9 1.084 -4.294 -7.760 62 HG1 THR 9 1HG THR 9 2.271 -2.333 -7.261 63 HG21 THR 9 1HG2 THR 9 2.988 -3.611 -9.179 64 HG22 THR 9 2HG2 THR 9 1.905 -2.602 -10.142 65 HG23 THR 9 3HG2 THR 9 1.718 -4.355 -10.147 66 H TYR 10 HN TYR 10 -1.192 -2.511 -6.561 67 HA TYR 10 HA TYR 10 -2.671 -4.933 -6.033 68 HB2 TYR 10 2HB TYR 10 -1.416 -3.823 -4.164 69 HB3 TYR 10 1HB TYR 10 -2.486 -2.433 -4.313 70 HD1 TYR 10 1HD TYR 10 -2.494 -6.076 -3.636 71 HD2 TYR 10 2HD TYR 10 -4.500 -2.379 -3.111 72 HE1 TYR 10 1HE TYR 10 -4.065 -7.163 -2.113 73 HE2 TYR 10 2HE TYR 10 -6.077 -3.425 -1.587 74 HH TYR 10 HH TYR 10 -5.594 -6.642 -0.393 75 H LYS 11 HN LYS 11 -4.062 -4.739 -7.765 76 HA LYS 11 HA LYS 11 -5.771 -2.475 -7.953 77 HB2 LYS 11 2HB LYS 11 -4.773 -3.637 -9.932 78 HB3 LYS 11 1HB LYS 11 -5.740 -5.039 -9.528 79 HG2 LYS 11 2HG LYS 11 -6.680 -3.684 -11.341 80 HG3 LYS 11 1HG LYS 11 -7.758 -3.879 -9.952 81 HD2 LYS 11 2HD LYS 11 -7.769 -1.558 -10.834 82 HD3 LYS 11 1HD LYS 11 -7.221 -1.645 -9.172 83 HE2 LYS 11 2HE LYS 11 -5.795 -0.122 -10.324 84 HE3 LYS 11 1HE LYS 11 -4.877 -1.563 -9.993 85 HZ1 LYS 11 1HZ LYS 11 -6.113 -0.971 -12.640 86 HZ2 LYS 11 2HZ LYS 11 -5.072 -2.253 -12.304 87 HZ3 LYS 11 3HZ LYS 11 -4.521 -0.665 -12.219 88 H GLY 12 HN GLY 12 -7.331 -2.355 -6.549 89 HA2 GLY 12 2HA GLY 12 -9.584 -3.665 -6.468 90 HA3 GLY 12 1HA GLY 12 -8.571 -4.711 -5.472 91 HA PRO 13 HA PRO 13 -9.949 -0.895 -3.027 92 HB2 PRO 13 2HB PRO 13 -12.194 -2.399 -1.925 93 HB3 PRO 13 1HB PRO 13 -12.208 -0.820 -2.702 94 HG2 PRO 13 2HG PRO 13 -13.298 -3.011 -3.858 95 HG3 PRO 13 1HG PRO 13 -12.570 -1.697 -4.798 96 HD2 PRO 13 2HD PRO 13 -11.416 -4.361 -4.056 97 HD3 PRO 13 1HD PRO 13 -11.341 -3.480 -5.601 98 H CYS 14 HN CYS 14 -9.699 -0.759 -0.778 99 HA CYS 14 HA CYS 14 -8.323 -3.002 0.345 100 HB2 CYS 14 2HB CYS 14 -7.368 -0.826 0.710 101 HB3 CYS 14 1HB CYS 14 -8.877 -0.226 1.386 102 H PHE 15 HN PHE 15 -9.742 -4.569 0.791 103 HA PHE 15 HA PHE 15 -12.076 -4.036 2.426 104 HB2 PHE 15 2HB PHE 15 -10.916 -6.676 1.479 105 HB3 PHE 15 1HB PHE 15 -12.470 -6.456 2.268 106 HD1 PHE 15 1HD PHE 15 -10.819 -6.741 -0.820 107 HD2 PHE 15 2HD PHE 15 -14.125 -4.830 1.061 108 HE1 PHE 15 1HE PHE 15 -11.877 -6.425 -3.007 109 HE2 PHE 15 2HE PHE 15 -15.188 -4.511 -1.119 110 HZ PHE 15 HZ PHE 15 -14.067 -5.310 -3.166 111 H THR 16 HN THR 16 -8.865 -5.316 2.601 112 HA THR 16 HA THR 16 -9.019 -5.279 5.515 113 HB THR 16 HB THR 16 -7.456 -7.276 3.849 114 HG1 THR 16 1HG THR 16 -9.464 -7.992 3.643 115 HG21 THR 16 1HG2 THR 16 -8.030 -7.173 6.822 116 HG22 THR 16 2HG2 THR 16 -6.484 -6.802 6.061 117 HG23 THR 16 3HG2 THR 16 -7.127 -8.442 5.994 118 H THR 17 HN THR 17 -7.592 -3.802 6.227 119 HA THR 17 HA THR 17 -5.779 -2.464 4.553 120 HB THR 17 HB THR 17 -5.838 -2.551 7.583 121 HG1 THR 17 1HG THR 17 -7.505 -1.483 5.658 122 HG21 THR 17 1HG2 THR 17 -4.883 -0.278 7.409 123 HG22 THR 17 2HG2 THR 17 -4.867 -0.416 5.653 124 HG23 THR 17 3HG2 THR 17 -3.828 -1.455 6.626 125 H GLY 18 HN GLY 18 -5.472 -5.107 6.824 126 HA2 GLY 18 2HA GLY 18 -2.743 -5.371 7.045 127 HA3 GLY 18 1HA GLY 18 -3.882 -6.709 7.120 128 H SER 19 HN SER 19 -4.843 -6.793 4.497 129 HA SER 19 HA SER 19 -2.656 -8.069 3.251 130 HB2 SER 19 2HB SER 19 -4.384 -8.395 1.382 131 HB3 SER 19 1HB SER 19 -4.751 -9.107 2.953 132 HG SER 19 HG SER 19 -6.538 -8.017 2.140 133 H CYS 20 HN CYS 20 -4.276 -5.021 2.801 134 HA CYS 20 HA CYS 20 -3.056 -4.238 0.383 135 HB2 CYS 20 2HB CYS 20 -4.960 -3.004 1.269 136 HB3 CYS 20 1HB CYS 20 -4.061 -2.595 2.723 137 H ASP 21 HN ASP 21 -2.158 -3.583 3.757 138 HA ASP 21 HA ASP 21 0.273 -2.283 3.253 139 HB2 ASP 21 2HB ASP 21 -0.806 -2.078 5.386 140 HB3 ASP 21 1HB ASP 21 -0.724 -3.803 5.683 141 H ASP 22 HN ASP 22 -0.480 -5.633 3.888 142 HA ASP 22 HA ASP 22 2.121 -6.661 3.989 143 HB2 ASP 22 2HB ASP 22 0.175 -7.904 4.771 144 HB3 ASP 22 1HB ASP 22 -0.442 -7.997 3.130 145 H HIS 23 HN HIS 23 -0.102 -6.316 1.220 146 HA HIS 23 HA HIS 23 1.506 -7.586 -0.684 147 HB2 HIS 23 2HB HIS 23 -0.893 -7.081 -1.020 148 HB3 HIS 23 1HB HIS 23 -0.523 -5.367 -1.066 149 HD1 HIS 23 1HD HIS 23 -0.603 -8.414 -3.186 150 HD2 HIS 23 2HD HIS 23 0.762 -4.497 -3.441 151 HE1 HIS 23 1HE HIS 23 -0.166 -7.992 -5.627 152 H CYS 24 HN CYS 24 1.162 -4.133 0.112 153 HA CYS 24 HA CYS 24 3.091 -3.392 -1.749 154 HB2 CYS 24 2HB CYS 24 1.901 -1.866 0.560 155 HB3 CYS 24 1HB CYS 24 3.123 -1.156 -0.496 156 H LYS 25 HN LYS 25 3.466 -4.448 1.529 157 HA LYS 25 HA LYS 25 6.203 -3.588 1.633 158 HB2 LYS 25 2HB LYS 25 4.594 -5.356 3.458 159 HB3 LYS 25 1HB LYS 25 6.280 -4.931 3.749 160 HG2 LYS 25 2HG LYS 25 5.758 -2.630 3.953 161 HG3 LYS 25 1HG LYS 25 4.122 -2.888 3.358 162 HD2 LYS 25 2HD LYS 25 4.085 -2.552 5.733 163 HD3 LYS 25 1HD LYS 25 3.620 -4.204 5.364 164 HE2 LYS 25 2HE LYS 25 5.817 -4.983 5.985 165 HE3 LYS 25 1HE LYS 25 6.357 -3.332 6.273 166 HZ1 LYS 25 1HZ LYS 25 4.212 -4.749 7.770 167 HZ2 LYS 25 2HZ LYS 25 4.675 -3.153 8.035 168 HZ3 LYS 25 3HZ LYS 25 5.759 -4.408 8.344 169 H ASN 26 HN ASN 26 4.629 -6.708 1.027 170 HA ASN 26 HA ASN 26 7.254 -7.986 0.885 171 HB2 ASN 26 2HB ASN 26 4.502 -9.191 0.643 172 HB3 ASN 26 1HB ASN 26 5.995 -10.111 0.505 173 HD21 ASN 26 1HD2 ASN 26 3.866 -8.431 2.599 174 HD22 ASN 26 2HD2 ASN 26 4.540 -8.960 4.080 175 H LYS 27 HN LYS 27 4.617 -7.257 -1.338 176 HA LYS 27 HA LYS 27 6.091 -8.554 -3.466 177 HB2 LYS 27 2HB LYS 27 3.746 -9.010 -3.475 178 HB3 LYS 27 1HB LYS 27 3.348 -7.305 -3.349 179 HG2 LYS 27 2HG LYS 27 2.919 -8.126 -5.581 180 HG3 LYS 27 1HG LYS 27 4.214 -6.930 -5.594 181 HD2 LYS 27 2HD LYS 27 5.849 -8.813 -5.631 182 HD3 LYS 27 1HD LYS 27 4.492 -9.928 -5.800 183 HE2 LYS 27 2HE LYS 27 5.215 -7.698 -7.707 184 HE3 LYS 27 1HE LYS 27 5.500 -9.411 -7.976 185 HZ1 LYS 27 1HZ LYS 27 3.089 -9.752 -7.927 186 HZ2 LYS 27 2HZ LYS 27 3.558 -8.711 -9.149 187 HZ3 LYS 27 3HZ LYS 27 2.839 -8.089 -7.756 188 H GLU 28 HN GLU 28 4.799 -5.342 -2.750 189 HA GLU 28 HA GLU 28 6.164 -4.216 -5.000 190 HB2 GLU 28 2HB GLU 28 4.775 -2.858 -2.693 191 HB3 GLU 28 1HB GLU 28 5.375 -2.059 -4.135 192 HG2 GLU 28 2HG GLU 28 3.257 -4.184 -4.134 193 HG3 GLU 28 1HG GLU 28 2.954 -2.447 -4.196 194 H HIS 29 HN HIS 29 6.946 -4.905 -1.786 195 HA HIS 29 HA HIS 29 8.726 -4.627 -0.447 196 HB2 HIS 29 2HB HIS 29 10.109 -3.965 -3.063 197 HB3 HIS 29 1HB HIS 29 10.965 -4.122 -1.534 198 HD1 HIS 29 1HD HIS 29 9.679 -6.121 -4.360 199 HD2 HIS 29 2HD HIS 29 10.834 -6.782 -0.419 200 HE1 HIS 29 1HE HIS 29 10.063 -8.589 -4.158 201 H LEU 30 HN LEU 30 6.919 -2.497 -0.795 202 HA LEU 30 HA LEU 30 8.463 -0.052 -0.627 203 HB2 LEU 30 2HB LEU 30 5.496 -0.490 -0.286 204 HB3 LEU 30 1HB LEU 30 6.302 1.051 -0.472 205 HG LEU 30 HG LEU 30 6.066 -1.102 -2.546 206 HD11 LEU 30 1HD1 LEU 30 4.668 0.539 -3.733 207 HD12 LEU 30 2HD1 LEU 30 4.753 1.598 -2.323 208 HD13 LEU 30 3HD1 LEU 30 3.977 0.023 -2.199 209 HD21 LEU 30 1HD2 LEU 30 7.356 1.614 -2.726 210 HD22 LEU 30 2HD2 LEU 30 7.054 0.543 -4.091 211 HD23 LEU 30 3HD2 LEU 30 8.167 0.052 -2.817 212 H ARG 31 HN ARG 31 7.449 1.413 1.210 213 HA ARG 31 HA ARG 31 8.413 0.284 3.621 214 HB2 ARG 31 2HB ARG 31 8.861 2.584 3.132 215 HB3 ARG 31 1HB ARG 31 7.150 2.948 3.006 216 HG2 ARG 31 2HG ARG 31 6.855 2.602 5.363 217 HG3 ARG 31 1HG ARG 31 8.528 2.072 5.533 218 HD2 ARG 31 2HD ARG 31 9.321 4.254 4.891 219 HD3 ARG 31 1HD ARG 31 7.674 4.801 4.576 220 HE ARG 31 HE ARG 31 7.719 3.906 7.158 221 HH11 ARG 31 1HH1 ARG 31 9.567 6.387 5.438 222 HH12 ARG 31 2HH1 ARG 31 9.503 7.522 6.704 223 HH21 ARG 31 1HH2 ARG 31 7.729 5.419 8.939 224 HH22 ARG 31 2HH2 ARG 31 8.470 6.947 8.756 225 H SER 32 HN SER 32 5.119 1.198 2.550 226 HA SER 32 HA SER 32 3.963 -0.706 4.331 227 HB2 SER 32 2HB SER 32 4.488 1.218 5.891 228 HB3 SER 32 1HB SER 32 3.464 2.249 4.902 229 HG SER 32 HG SER 32 2.335 -0.132 5.870 230 H GLY 33 HN GLY 33 1.524 -0.633 4.055 231 HA2 GLY 33 2HA GLY 33 0.724 0.772 1.598 232 HA3 GLY 33 1HA GLY 33 0.200 -0.874 1.920 233 H ARG 34 HN ARG 34 -0.992 2.137 1.967 234 HA ARG 34 HA ARG 34 -2.415 1.652 4.461 235 HB2 ARG 34 2HB ARG 34 -1.343 4.283 3.460 236 HB3 ARG 34 1HB ARG 34 -2.414 4.105 4.851 237 HG2 ARG 34 2HG ARG 34 -0.786 2.710 5.963 238 HG3 ARG 34 1HG ARG 34 0.272 2.794 4.565 239 HD2 ARG 34 2HD ARG 34 0.552 5.173 4.914 240 HD3 ARG 34 1HD ARG 34 -0.562 5.112 6.287 241 HE ARG 34 HE ARG 34 1.122 3.340 7.095 242 HH11 ARG 34 1HH1 ARG 34 2.005 6.303 5.364 243 HH12 ARG 34 2HH1 ARG 34 3.464 6.518 6.228 244 HH21 ARG 34 1HH2 ARG 34 3.168 3.598 8.180 245 HH22 ARG 34 2HH2 ARG 34 4.151 4.949 7.820 246 H CYS 35 HN CYS 35 -4.487 1.948 4.521 247 HA CYS 35 HA CYS 35 -5.841 2.346 1.977 248 HB2 CYS 35 2HB CYS 35 -6.923 1.402 4.636 249 HB3 CYS 35 1HB CYS 35 -7.738 1.321 3.074 250 H ARG 36 HN ARG 36 -6.441 4.261 1.554 251 HA ARG 36 HA ARG 36 -6.776 6.222 3.664 252 HB2 ARG 36 2HB ARG 36 -6.823 6.427 0.676 253 HB3 ARG 36 1HB ARG 36 -7.058 7.804 1.751 254 HG2 ARG 36 2HG ARG 36 -4.593 6.079 1.645 255 HG3 ARG 36 1HG ARG 36 -4.763 7.647 0.849 256 HD2 ARG 36 2HD ARG 36 -5.240 8.612 3.118 257 HD3 ARG 36 1HD ARG 36 -4.799 7.050 3.799 258 HE ARG 36 HE ARG 36 -2.557 7.388 2.963 259 HH11 ARG 36 1HH1 ARG 36 -4.648 10.249 2.803 260 HH12 ARG 36 2HH1 ARG 36 -3.359 11.343 2.919 261 HH21 ARG 36 1HH2 ARG 36 -0.861 8.830 3.061 262 HH22 ARG 36 2HH2 ARG 36 -1.085 10.530 3.023 263 H ASP 37 HN ASP 37 -8.611 7.855 3.115 264 HA ASP 37 HA ASP 37 -11.009 6.915 3.999 265 HB2 ASP 37 2HB ASP 37 -10.434 9.240 4.039 266 HB3 ASP 37 1HB ASP 37 -10.444 9.319 2.283 267 H ASP 38 HN ASP 38 -10.031 7.196 0.657 268 HA ASP 38 HA ASP 38 -12.670 6.506 -0.321 269 HB2 ASP 38 2HB ASP 38 -10.087 7.000 -1.788 270 HB3 ASP 38 1HB ASP 38 -11.584 6.539 -2.586 271 H PHE 39 HN PHE 39 -10.569 4.636 1.130 272 HA PHE 39 HA PHE 39 -10.213 2.452 1.271 273 HB2 PHE 39 2HB PHE 39 -12.499 2.276 -0.701 274 HB3 PHE 39 1HB PHE 39 -11.727 0.854 -0.005 275 HD1 PHE 39 1HD PHE 39 -13.853 3.759 0.667 276 HD2 PHE 39 2HD PHE 39 -12.056 0.268 2.283 277 HE1 PHE 39 1HE PHE 39 -15.291 3.941 2.639 278 HE2 PHE 39 2HE PHE 39 -13.496 0.442 4.274 279 HZ PHE 39 HZ PHE 39 -15.115 2.285 4.456 280 H ARG 40 HN ARG 40 -8.997 4.159 -0.825 281 HA ARG 40 HA ARG 40 -8.002 2.102 -2.628 282 HB2 ARG 40 2HB ARG 40 -7.721 5.075 -2.578 283 HB3 ARG 40 1HB ARG 40 -6.486 4.124 -3.374 284 HG2 ARG 40 2HG ARG 40 -7.990 4.864 -5.034 285 HG3 ARG 40 1HG ARG 40 -8.272 3.144 -4.778 286 HD2 ARG 40 2HD ARG 40 -10.220 3.690 -3.387 287 HD3 ARG 40 1HD ARG 40 -9.905 5.400 -3.643 288 HE ARG 40 HE ARG 40 -10.069 4.310 -6.135 289 HH11 ARG 40 1HH1 ARG 40 -12.290 4.462 -3.358 290 HH12 ARG 40 2HH1 ARG 40 -13.681 4.622 -4.329 291 HH21 ARG 40 1HH2 ARG 40 -12.035 4.505 -7.434 292 HH22 ARG 40 2HH2 ARG 40 -13.537 4.648 -6.640 293 H CYS 41 HN CYS 41 -5.834 1.647 -2.776 294 HA CYS 41 HA CYS 41 -4.465 1.880 -0.257 295 HB2 CYS 41 2HB CYS 41 -4.059 0.119 -2.642 296 HB3 CYS 41 1HB CYS 41 -2.839 0.262 -1.379 297 H TRP 42 HN TRP 42 -3.450 3.623 -0.003 298 HA TRP 42 HA TRP 42 -1.669 4.602 -2.088 299 HB2 TRP 42 2HB TRP 42 -3.174 5.861 0.124 300 HB3 TRP 42 1HB TRP 42 -1.510 6.393 0.012 301 HD1 TRP 42 1HD TRP 42 -0.813 7.733 -2.204 302 HE1 TRP 42 1HE TRP 42 -2.196 9.155 -3.836 303 HE3 TRP 42 3HE TRP 42 -5.499 6.066 -1.000 304 HZ2 TRP 42 2HZ TRP 42 -4.889 9.551 -4.506 305 HZ3 TRP 42 3HZ TRP 42 -7.425 7.054 -2.185 306 HH2 TRP 42 2HH TRP 42 -7.117 8.744 -3.896 307 H CYS 43 HN CYS 43 0.142 3.525 -1.905 308 HA CYS 43 HA CYS 43 0.929 2.606 0.727 309 HB2 CYS 43 2HB CYS 43 1.875 1.731 -2.006 310 HB3 CYS 43 1HB CYS 43 2.454 1.068 -0.478 311 H THR 44 HN THR 44 2.847 3.006 1.614 312 HA THR 44 HA THR 44 3.952 5.564 1.031 313 HB THR 44 HB THR 44 4.951 3.540 3.010 314 HG1 THR 44 1HG THR 44 2.684 5.267 3.425 315 HG21 THR 44 1HG2 THR 44 5.329 5.574 4.364 316 HG22 THR 44 2HG2 THR 44 4.674 6.553 3.048 317 HG23 THR 44 3HG2 THR 44 6.171 5.655 2.817 318 H LYS 45 HN LYS 45 5.410 5.644 -0.653 319 HA LYS 45 HA LYS 45 7.420 3.562 -0.672 320 HB2 LYS 45 2HB LYS 45 7.616 3.918 -3.143 321 HB3 LYS 45 1HB LYS 45 6.087 3.231 -2.624 322 HG2 LYS 45 2HG LYS 45 5.060 5.467 -2.852 323 HG3 LYS 45 1HG LYS 45 6.596 6.076 -3.463 324 HD2 LYS 45 2HD LYS 45 5.137 5.592 -5.337 325 HD3 LYS 45 1HD LYS 45 6.460 4.434 -5.324 326 HE2 LYS 45 2HE LYS 45 5.013 2.743 -4.326 327 HE3 LYS 45 1HE LYS 45 3.690 3.902 -4.220 328 HZ1 LYS 45 1HZ LYS 45 3.476 2.406 -6.141 329 HZ2 LYS 45 2HZ LYS 45 4.954 2.948 -6.729 330 HZ3 LYS 45 3HZ LYS 45 3.653 4.011 -6.636 331 H ASN 46 HN ASN 46 9.407 4.431 -1.999 332 HA ASN 46 HA ASN 46 10.180 6.834 -0.530 333 HB2 ASN 46 2HB ASN 46 11.843 4.581 -1.666 334 HB3 ASN 46 1HB ASN 46 12.535 6.066 -1.031 335 HD21 ASN 46 1HD2 ASN 46 12.803 3.272 -0.132 336 HD22 ASN 46 2HD2 ASN 46 12.322 3.287 1.516 337 H CYS 47 HN CYS 47 10.484 8.621 -1.557 338 HA CYS 47 HA CYS 47 11.311 8.502 -4.358 339 HB2 CYS 47 2HB CYS 47 9.360 10.433 -3.062 340 HB3 CYS 47 1HB CYS 47 10.114 10.746 -4.619 Start of MODEL 6 1 H1 LYS 1 1HT LYS 1 12.736 10.871 0.888 2 H2 LYS 1 2HT LYS 1 13.115 10.013 2.279 3 H3 LYS 1 3HT LYS 1 13.383 11.677 2.239 4 HA LYS 1 HA LYS 1 11.417 11.044 3.513 5 HB2 LYS 1 2HB LYS 1 10.902 12.507 0.933 6 HB3 LYS 1 1HB LYS 1 9.724 12.418 2.230 7 HG2 LYS 1 2HG LYS 1 11.342 13.523 3.713 8 HG3 LYS 1 1HG LYS 1 12.440 13.638 2.334 9 HD2 LYS 1 2HD LYS 1 10.776 14.970 1.119 10 HD3 LYS 1 1HD LYS 1 9.676 14.811 2.485 11 HE2 LYS 1 2HE LYS 1 11.230 16.027 3.902 12 HE3 LYS 1 1HE LYS 1 12.361 16.184 2.555 13 HZ1 LYS 1 1HZ LYS 1 9.626 17.350 2.692 14 HZ2 LYS 1 2HZ LYS 1 10.680 17.510 1.389 15 HZ3 LYS 1 3HZ LYS 1 11.077 18.183 2.878 16 H THR 2 HN THR 2 8.932 10.842 2.709 17 HA THR 2 HA THR 2 8.841 8.320 1.248 18 HB THR 2 HB THR 2 6.776 7.931 2.792 19 HG1 THR 2 1HG THR 2 6.568 9.294 4.384 20 HG21 THR 2 1HG2 THR 2 9.605 7.742 3.845 21 HG22 THR 2 2HG2 THR 2 8.812 6.561 2.806 22 HG23 THR 2 3HG2 THR 2 8.224 6.825 4.448 23 H CYS 3 HN CYS 3 7.076 7.961 -0.064 24 HA CYS 3 HA CYS 3 5.371 10.293 -0.609 25 HB2 CYS 3 2HB CYS 3 6.522 8.328 -2.589 26 HB3 CYS 3 1HB CYS 3 5.491 9.699 -2.967 27 H GLU 4 HN GLU 4 3.290 9.802 -0.415 28 HA GLU 4 HA GLU 4 2.441 7.040 -0.176 29 HB2 GLU 4 2HB GLU 4 1.754 8.857 1.421 30 HB3 GLU 4 1HB GLU 4 0.921 9.646 0.097 31 HG2 GLU 4 2HG GLU 4 -0.593 7.806 -0.089 32 HG3 GLU 4 1HG GLU 4 0.266 6.922 1.184 33 H ASN 5 HN ASN 5 2.007 6.045 -2.084 34 HA ASN 5 HA ASN 5 0.636 7.545 -4.220 35 HB2 ASN 5 2HB ASN 5 3.057 7.533 -4.720 36 HB3 ASN 5 1HB ASN 5 3.086 5.785 -4.559 37 HD21 ASN 5 1HD2 ASN 5 2.261 4.513 -6.246 38 HD22 ASN 5 2HD2 ASN 5 1.902 5.159 -7.785 39 H LEU 6 HN LEU 6 -0.633 6.206 -5.612 40 HA LEU 6 HA LEU 6 -1.902 4.088 -4.312 41 HB2 LEU 6 2HB LEU 6 -2.006 5.028 -7.151 42 HB3 LEU 6 1HB LEU 6 -2.951 3.670 -6.581 43 HG LEU 6 HG LEU 6 -3.148 6.458 -5.430 44 HD11 LEU 6 1HD1 LEU 6 -4.977 4.989 -7.310 45 HD12 LEU 6 2HD1 LEU 6 -3.942 6.352 -7.750 46 HD13 LEU 6 3HD1 LEU 6 -5.261 6.571 -6.591 47 HD21 LEU 6 1HD2 LEU 6 -4.772 3.965 -5.072 48 HD22 LEU 6 2HD2 LEU 6 -5.195 5.558 -4.450 49 HD23 LEU 6 3HD2 LEU 6 -3.757 4.739 -3.853 50 H ALA 7 HN ALA 7 -1.850 2.017 -4.394 51 HA ALA 7 HA ALA 7 0.486 0.653 -5.279 52 HB1 ALA 7 1HB ALA 7 -0.780 -0.036 -3.310 53 HB2 ALA 7 2HB ALA 7 -0.699 -1.352 -4.489 54 HB3 ALA 7 3HB ALA 7 -2.176 -0.394 -4.322 55 H ASP 8 HN ASP 8 0.713 -0.705 -7.063 56 HA ASP 8 HA ASP 8 -1.273 -0.139 -9.136 57 HB2 ASP 8 2HB ASP 8 0.945 0.640 -9.712 58 HB3 ASP 8 1HB ASP 8 1.616 -0.958 -9.404 59 H THR 9 HN THR 9 0.711 -2.842 -7.852 60 HA THR 9 HA THR 9 -0.582 -4.663 -9.584 61 HB THR 9 HB THR 9 0.981 -5.370 -7.103 62 HG1 THR 9 1HG THR 9 2.458 -4.244 -8.001 63 HG21 THR 9 1HG2 THR 9 1.618 -7.276 -8.450 64 HG22 THR 9 2HG2 THR 9 0.697 -6.617 -9.812 65 HG23 THR 9 3HG2 THR 9 -0.145 -7.145 -8.349 66 H TYR 10 HN TYR 10 -1.313 -3.307 -6.526 67 HA TYR 10 HA TYR 10 -2.979 -5.426 -5.579 68 HB2 TYR 10 2HB TYR 10 -1.963 -3.759 -4.032 69 HB3 TYR 10 1HB TYR 10 -2.950 -2.502 -4.767 70 HD1 TYR 10 1HD TYR 10 -2.935 -5.375 -2.494 71 HD2 TYR 10 2HD TYR 10 -5.347 -2.381 -4.301 72 HE1 TYR 10 1HE TYR 10 -4.713 -5.842 -0.872 73 HE2 TYR 10 2HE TYR 10 -7.137 -2.833 -2.704 74 HH TYR 10 HH TYR 10 -7.893 -4.509 -1.246 75 H LYS 11 HN LYS 11 -5.019 -5.813 -6.111 76 HA LYS 11 HA LYS 11 -6.396 -3.874 -7.840 77 HB2 LYS 11 2HB LYS 11 -6.507 -6.874 -7.808 78 HB3 LYS 11 1HB LYS 11 -7.544 -5.854 -8.793 79 HG2 LYS 11 2HG LYS 11 -5.703 -5.063 -10.070 80 HG3 LYS 11 1HG LYS 11 -4.546 -5.803 -8.965 81 HD2 LYS 11 2HD LYS 11 -6.532 -7.309 -10.660 82 HD3 LYS 11 1HD LYS 11 -4.831 -7.079 -11.070 83 HE2 LYS 11 2HE LYS 11 -4.272 -8.179 -8.866 84 HE3 LYS 11 1HE LYS 11 -5.978 -8.585 -8.718 85 HZ1 LYS 11 1HZ LYS 11 -4.716 -10.403 -9.639 86 HZ2 LYS 11 2HZ LYS 11 -4.170 -9.439 -10.890 87 HZ3 LYS 11 3HZ LYS 11 -5.817 -9.830 -10.780 88 H GLY 12 HN GLY 12 -8.432 -3.338 -7.353 89 HA2 GLY 12 2HA GLY 12 -10.550 -3.670 -6.425 90 HA3 GLY 12 1HA GLY 12 -9.863 -4.862 -5.327 91 HA PRO 13 HA PRO 13 -10.087 -0.869 -3.013 92 HB2 PRO 13 2HB PRO 13 -12.194 -1.846 -1.354 93 HB3 PRO 13 1HB PRO 13 -12.292 -0.551 -2.543 94 HG2 PRO 13 2HG PRO 13 -13.575 -3.010 -2.738 95 HG3 PRO 13 1HG PRO 13 -13.279 -1.901 -4.084 96 HD2 PRO 13 2HD PRO 13 -11.786 -4.357 -3.279 97 HD3 PRO 13 1HD PRO 13 -12.116 -3.719 -4.904 98 H CYS 14 HN CYS 14 -9.698 -0.645 -0.711 99 HA CYS 14 HA CYS 14 -8.211 -2.889 0.328 100 HB2 CYS 14 2HB CYS 14 -7.154 -0.733 0.498 101 HB3 CYS 14 1HB CYS 14 -8.557 -0.068 1.332 102 H PHE 15 HN PHE 15 -9.423 -4.392 1.234 103 HA PHE 15 HA PHE 15 -11.682 -3.651 2.901 104 HB2 PHE 15 2HB PHE 15 -10.560 -6.398 2.281 105 HB3 PHE 15 1HB PHE 15 -12.103 -6.047 3.047 106 HD1 PHE 15 1HD PHE 15 -10.516 -6.830 0.021 107 HD2 PHE 15 2HD PHE 15 -13.707 -4.530 1.633 108 HE1 PHE 15 1HE PHE 15 -11.595 -6.788 -2.180 109 HE2 PHE 15 2HE PHE 15 -14.797 -4.491 -0.563 110 HZ PHE 15 HZ PHE 15 -13.740 -5.622 -2.475 111 H THR 16 HN THR 16 -8.732 -5.586 3.121 112 HA THR 16 HA THR 16 -8.629 -5.100 6.002 113 HB THR 16 HB THR 16 -7.099 -7.132 4.389 114 HG1 THR 16 1HG THR 16 -9.731 -7.074 5.237 115 HG21 THR 16 1HG2 THR 16 -6.240 -6.666 6.642 116 HG22 THR 16 2HG2 THR 16 -6.914 -8.293 6.560 117 HG23 THR 16 3HG2 THR 16 -7.830 -6.999 7.327 118 H THR 17 HN THR 17 -7.326 -3.408 6.390 119 HA THR 17 HA THR 17 -5.567 -2.366 4.487 120 HB THR 17 HB THR 17 -6.556 -0.914 6.209 121 HG1 THR 17 1HG THR 17 -4.034 -0.916 5.418 122 HG21 THR 17 1HG2 THR 17 -6.439 -2.418 8.152 123 HG22 THR 17 2HG2 THR 17 -5.646 -0.884 8.508 124 HG23 THR 17 3HG2 THR 17 -4.680 -2.309 8.132 125 H GLY 18 HN GLY 18 -5.061 -4.639 7.060 126 HA2 GLY 18 2HA GLY 18 -2.265 -4.599 7.150 127 HA3 GLY 18 1HA GLY 18 -3.302 -5.950 7.599 128 H SER 19 HN SER 19 -4.516 -6.422 5.110 129 HA SER 19 HA SER 19 -2.513 -7.971 3.855 130 HB2 SER 19 2HB SER 19 -5.288 -7.275 2.881 131 HB3 SER 19 1HB SER 19 -4.285 -8.617 2.320 132 HG SER 19 HG SER 19 -4.286 -9.287 4.601 133 H CYS 20 HN CYS 20 -4.110 -4.926 3.081 134 HA CYS 20 HA CYS 20 -2.959 -4.459 0.566 135 HB2 CYS 20 2HB CYS 20 -4.814 -3.112 1.358 136 HB3 CYS 20 1HB CYS 20 -3.879 -2.566 2.743 137 H ASP 21 HN ASP 21 -1.931 -3.540 3.822 138 HA ASP 21 HA ASP 21 0.448 -2.220 3.234 139 HB2 ASP 21 2HB ASP 21 -0.567 -2.065 5.407 140 HB3 ASP 21 1HB ASP 21 -0.456 -3.802 5.639 141 H ASP 22 HN ASP 22 -0.179 -5.586 3.978 142 HA ASP 22 HA ASP 22 2.459 -6.536 3.837 143 HB2 ASP 22 2HB ASP 22 0.601 -7.799 4.831 144 HB3 ASP 22 1HB ASP 22 -0.104 -8.005 3.239 145 H HIS 23 HN HIS 23 -0.056 -6.277 1.341 146 HA HIS 23 HA HIS 23 1.388 -7.563 -0.700 147 HB2 HIS 23 2HB HIS 23 -1.050 -7.182 -0.865 148 HB3 HIS 23 1HB HIS 23 -0.780 -5.447 -0.936 149 HD1 HIS 23 1HD HIS 23 -0.778 -8.526 -3.102 150 HD2 HIS 23 2HD HIS 23 0.249 -4.505 -3.388 151 HE1 HIS 23 1HE HIS 23 -0.497 -8.063 -5.526 152 H CYS 24 HN CYS 24 1.113 -4.145 0.191 153 HA CYS 24 HA CYS 24 2.799 -3.362 -1.879 154 HB2 CYS 24 2HB CYS 24 1.895 -1.882 0.573 155 HB3 CYS 24 1HB CYS 24 2.931 -1.151 -0.658 156 H LYS 25 HN LYS 25 3.531 -4.412 1.348 157 HA LYS 25 HA LYS 25 6.267 -3.596 1.232 158 HB2 LYS 25 2HB LYS 25 4.809 -5.595 2.946 159 HB3 LYS 25 1HB LYS 25 6.536 -5.306 3.094 160 HG2 LYS 25 2HG LYS 25 6.177 -3.048 3.752 161 HG3 LYS 25 1HG LYS 25 4.458 -3.156 3.364 162 HD2 LYS 25 2HD LYS 25 4.105 -4.733 5.149 163 HD3 LYS 25 1HD LYS 25 5.839 -4.803 5.478 164 HE2 LYS 25 2HE LYS 25 5.868 -2.565 6.255 165 HE3 LYS 25 1HE LYS 25 4.248 -2.261 5.636 166 HZ1 LYS 25 1HZ LYS 25 3.332 -3.695 7.217 167 HZ2 LYS 25 2HZ LYS 25 4.295 -2.584 8.040 168 HZ3 LYS 25 3HZ LYS 25 4.836 -4.185 7.826 169 H ASN 26 HN ASN 26 4.548 -6.546 0.425 170 HA ASN 26 HA ASN 26 7.022 -7.927 -0.156 171 HB2 ASN 26 2HB ASN 26 4.166 -8.840 -0.218 172 HB3 ASN 26 1HB ASN 26 5.486 -9.831 -0.828 173 HD21 ASN 26 1HD2 ASN 26 4.045 -8.413 1.975 174 HD22 ASN 26 2HD2 ASN 26 4.911 -9.359 3.124 175 H LYS 27 HN LYS 27 4.109 -7.238 -2.090 176 HA LYS 27 HA LYS 27 5.527 -8.106 -4.429 177 HB2 LYS 27 2HB LYS 27 3.191 -8.696 -4.258 178 HB3 LYS 27 1HB LYS 27 2.735 -7.011 -4.089 179 HG2 LYS 27 2HG LYS 27 2.257 -7.864 -6.339 180 HG3 LYS 27 1HG LYS 27 3.437 -6.553 -6.373 181 HD2 LYS 27 2HD LYS 27 5.242 -8.246 -6.484 182 HD3 LYS 27 1HD LYS 27 4.014 -9.509 -6.581 183 HE2 LYS 27 2HE LYS 27 4.883 -8.970 -8.777 184 HE3 LYS 27 1HE LYS 27 3.186 -8.523 -8.656 185 HZ1 LYS 27 1HZ LYS 27 3.864 -6.180 -8.390 186 HZ2 LYS 27 2HZ LYS 27 4.547 -6.829 -9.780 187 HZ3 LYS 27 3HZ LYS 27 5.487 -6.630 -8.435 188 H GLU 28 HN GLU 28 4.244 -5.083 -3.206 189 HA GLU 28 HA GLU 28 5.193 -3.696 -5.531 190 HB2 GLU 28 2HB GLU 28 4.168 -2.477 -2.957 191 HB3 GLU 28 1HB GLU 28 4.422 -1.645 -4.475 192 HG2 GLU 28 2HG GLU 28 2.435 -3.873 -4.070 193 HG3 GLU 28 1HG GLU 28 2.051 -2.152 -4.098 194 H HIS 29 HN HIS 29 6.577 -4.714 -2.666 195 HA HIS 29 HA HIS 29 8.575 -4.449 -1.632 196 HB2 HIS 29 2HB HIS 29 9.359 -3.460 -4.388 197 HB3 HIS 29 1HB HIS 29 10.519 -3.643 -3.081 198 HD1 HIS 29 1HD HIS 29 11.660 -5.892 -3.006 199 HD2 HIS 29 2HD HIS 29 8.044 -6.008 -5.035 200 HE1 HIS 29 1HE HIS 29 11.487 -8.206 -3.952 201 H LEU 30 HN LEU 30 6.661 -2.370 -1.408 202 HA LEU 30 HA LEU 30 8.247 0.066 -1.272 203 HB2 LEU 30 2HB LEU 30 5.294 -0.365 -0.793 204 HB3 LEU 30 1HB LEU 30 6.106 1.185 -0.819 205 HG LEU 30 HG LEU 30 5.684 -0.680 -3.141 206 HD11 LEU 30 1HD1 LEU 30 3.715 0.563 -2.548 207 HD12 LEU 30 2HD1 LEU 30 4.377 1.166 -4.067 208 HD13 LEU 30 3HD1 LEU 30 4.623 2.073 -2.575 209 HD21 LEU 30 1HD2 LEU 30 7.215 1.917 -3.044 210 HD22 LEU 30 2HD2 LEU 30 6.734 1.087 -4.521 211 HD23 LEU 30 3HD2 LEU 30 7.858 0.315 -3.406 212 H ARG 31 HN ARG 31 7.068 1.349 0.847 213 HA ARG 31 HA ARG 31 8.494 -0.008 2.962 214 HB2 ARG 31 2HB ARG 31 8.794 2.410 2.415 215 HB3 ARG 31 1HB ARG 31 7.154 2.692 2.967 216 HG2 ARG 31 2HG ARG 31 7.773 2.002 5.214 217 HG3 ARG 31 1HG ARG 31 9.417 1.653 4.667 218 HD2 ARG 31 2HD ARG 31 9.576 4.020 3.901 219 HD3 ARG 31 1HD ARG 31 8.023 4.319 4.670 220 HE ARG 31 HE ARG 31 9.272 3.474 6.753 221 HH11 ARG 31 1HH1 ARG 31 10.868 5.280 4.107 222 HH12 ARG 31 2HH1 ARG 31 11.876 6.158 5.157 223 HH21 ARG 31 1HH2 ARG 31 10.710 4.733 8.163 224 HH22 ARG 31 2HH2 ARG 31 11.774 5.870 7.482 225 H SER 32 HN SER 32 5.185 1.162 2.325 226 HA SER 32 HA SER 32 4.096 -0.835 4.025 227 HB2 SER 32 2HB SER 32 2.914 0.899 5.479 228 HB3 SER 32 1HB SER 32 4.628 0.632 5.810 229 HG SER 32 HG SER 32 4.746 2.663 5.605 230 H GLY 33 HN GLY 33 1.608 -0.363 4.208 231 HA2 GLY 33 2HA GLY 33 0.680 1.027 1.818 232 HA3 GLY 33 1HA GLY 33 0.177 -0.633 2.090 233 H ARG 34 HN ARG 34 -1.043 2.281 2.265 234 HA ARG 34 HA ARG 34 -2.530 1.623 4.654 235 HB2 ARG 34 2HB ARG 34 -2.538 4.001 5.337 236 HB3 ARG 34 1HB ARG 34 -0.942 3.278 5.388 237 HG2 ARG 34 2HG ARG 34 -0.450 4.318 3.221 238 HG3 ARG 34 1HG ARG 34 -2.002 5.168 3.295 239 HD2 ARG 34 2HD ARG 34 0.350 5.420 5.178 240 HD3 ARG 34 1HD ARG 34 -0.289 6.658 4.099 241 HE ARG 34 HE ARG 34 -2.327 5.876 5.824 242 HH11 ARG 34 1HH1 ARG 34 0.652 7.755 5.863 243 HH12 ARG 34 2HH1 ARG 34 0.300 8.544 7.340 244 HH21 ARG 34 1HH2 ARG 34 -2.817 6.969 7.845 245 HH22 ARG 34 2HH2 ARG 34 -1.694 8.095 8.476 246 H CYS 35 HN CYS 35 -4.637 2.467 4.714 247 HA CYS 35 HA CYS 35 -5.641 2.805 1.983 248 HB2 CYS 35 2HB CYS 35 -7.059 1.585 4.350 249 HB3 CYS 35 1HB CYS 35 -7.559 1.542 2.658 250 H ARG 36 HN ARG 36 -6.497 4.649 1.566 251 HA ARG 36 HA ARG 36 -7.169 6.471 3.717 252 HB2 ARG 36 2HB ARG 36 -7.048 6.784 0.729 253 HB3 ARG 36 1HB ARG 36 -7.585 8.092 1.784 254 HG2 ARG 36 2HG ARG 36 -4.849 6.789 1.746 255 HG3 ARG 36 1HG ARG 36 -5.251 8.404 1.156 256 HD2 ARG 36 2HD ARG 36 -5.942 9.024 3.460 257 HD3 ARG 36 1HD ARG 36 -5.456 7.424 3.993 258 HE ARG 36 HE ARG 36 -3.260 8.642 2.743 259 HH11 ARG 36 1HH1 ARG 36 -5.240 8.939 5.668 260 HH12 ARG 36 2HH1 ARG 36 -4.016 9.581 6.642 261 HH21 ARG 36 1HH2 ARG 36 -1.545 9.472 4.025 262 HH22 ARG 36 2HH2 ARG 36 -1.785 9.959 5.637 263 H ASP 37 HN ASP 37 -9.246 7.879 3.184 264 HA ASP 37 HA ASP 37 -11.453 6.187 3.725 265 HB2 ASP 37 2HB ASP 37 -11.205 8.570 4.499 266 HB3 ASP 37 1HB ASP 37 -11.557 9.084 2.858 267 H ASP 38 HN ASP 38 -10.087 7.217 0.876 268 HA ASP 38 HA ASP 38 -12.161 7.018 -1.028 269 HB2 ASP 38 2HB ASP 38 -9.236 6.408 -1.207 270 HB3 ASP 38 1HB ASP 38 -10.290 6.576 -2.598 271 H PHE 39 HN PHE 39 -10.547 4.685 0.909 272 HA PHE 39 HA PHE 39 -10.496 2.475 1.110 273 HB2 PHE 39 2HB PHE 39 -12.732 2.513 -0.932 274 HB3 PHE 39 1HB PHE 39 -12.163 1.040 -0.154 275 HD1 PHE 39 1HD PHE 39 -14.159 4.035 0.154 276 HD2 PHE 39 2HD PHE 39 -12.508 0.739 2.277 277 HE1 PHE 39 1HE PHE 39 -15.721 4.442 2.000 278 HE2 PHE 39 2HE PHE 39 -14.070 1.148 4.124 279 HZ PHE 39 HZ PHE 39 -15.679 3.001 3.989 280 H ARG 40 HN ARG 40 -9.079 3.984 -1.014 281 HA ARG 40 HA ARG 40 -8.338 1.770 -2.796 282 HB2 ARG 40 2HB ARG 40 -9.093 4.149 -3.600 283 HB3 ARG 40 1HB ARG 40 -7.501 4.652 -3.072 284 HG2 ARG 40 2HG ARG 40 -7.404 4.284 -5.414 285 HG3 ARG 40 1HG ARG 40 -6.539 2.960 -4.631 286 HD2 ARG 40 2HD ARG 40 -8.454 1.495 -4.913 287 HD3 ARG 40 1HD ARG 40 -9.395 2.821 -5.582 288 HE ARG 40 HE ARG 40 -7.244 2.711 -7.198 289 HH11 ARG 40 1HH1 ARG 40 -9.523 0.211 -6.169 290 HH12 ARG 40 2HH1 ARG 40 -9.463 -0.639 -7.644 291 HH21 ARG 40 1HH2 ARG 40 -7.181 1.569 -9.205 292 HH22 ARG 40 2HH2 ARG 40 -8.116 0.162 -9.428 293 H CYS 41 HN CYS 41 -6.061 1.217 -2.883 294 HA CYS 41 HA CYS 41 -4.738 1.709 -0.397 295 HB2 CYS 41 2HB CYS 41 -4.229 -0.156 -2.660 296 HB3 CYS 41 1HB CYS 41 -2.984 0.160 -1.453 297 H TRP 42 HN TRP 42 -3.510 3.295 -0.002 298 HA TRP 42 HA TRP 42 -1.773 4.363 -2.090 299 HB2 TRP 42 2HB TRP 42 -3.192 5.562 0.211 300 HB3 TRP 42 1HB TRP 42 -1.526 6.077 0.020 301 HD1 TRP 42 1HD TRP 42 -0.954 7.570 -2.144 302 HE1 TRP 42 1HE TRP 42 -2.437 8.991 -3.687 303 HE3 TRP 42 3HE TRP 42 -5.511 5.644 -0.894 304 HZ2 TRP 42 2HZ TRP 42 -5.160 9.269 -4.290 305 HZ3 TRP 42 3HZ TRP 42 -7.504 6.561 -2.009 306 HH2 TRP 42 2HH TRP 42 -7.326 8.330 -3.667 307 H CYS 43 HN CYS 43 0.196 3.577 -1.946 308 HA CYS 43 HA CYS 43 0.997 2.604 0.656 309 HB2 CYS 43 2HB CYS 43 1.733 1.551 -2.069 310 HB3 CYS 43 1HB CYS 43 2.380 0.944 -0.539 311 H THR 44 HN THR 44 2.936 2.979 1.429 312 HA THR 44 HA THR 44 4.050 5.499 0.721 313 HB THR 44 HB THR 44 5.114 3.580 2.766 314 HG1 THR 44 1HG THR 44 3.381 3.754 3.911 315 HG21 THR 44 1HG2 THR 44 5.496 5.659 4.014 316 HG22 THR 44 2HG2 THR 44 4.748 6.581 2.709 317 HG23 THR 44 3HG2 THR 44 6.264 5.724 2.427 318 H LYS 45 HN LYS 45 5.574 5.596 -0.841 319 HA LYS 45 HA LYS 45 7.530 3.420 -0.978 320 HB2 LYS 45 2HB LYS 45 8.013 4.073 -3.281 321 HB3 LYS 45 1HB LYS 45 6.299 3.768 -3.095 322 HG2 LYS 45 2HG LYS 45 5.906 6.201 -3.021 323 HG3 LYS 45 1HG LYS 45 7.633 6.461 -3.297 324 HD2 LYS 45 2HD LYS 45 7.454 5.155 -5.398 325 HD3 LYS 45 1HD LYS 45 5.721 5.009 -5.132 326 HE2 LYS 45 2HE LYS 45 6.084 6.768 -6.703 327 HE3 LYS 45 1HE LYS 45 5.575 7.500 -5.183 328 HZ1 LYS 45 1HZ LYS 45 7.378 8.735 -6.139 329 HZ2 LYS 45 2HZ LYS 45 8.346 7.363 -6.250 330 HZ3 LYS 45 3HZ LYS 45 7.991 7.985 -4.749 331 H ASN 46 HN ASN 46 9.719 3.976 -1.114 332 HA ASN 46 HA ASN 46 10.289 6.320 0.474 333 HB2 ASN 46 2HB ASN 46 12.022 4.049 -0.472 334 HB3 ASN 46 1HB ASN 46 12.664 5.435 0.397 335 HD21 ASN 46 1HD2 ASN 46 12.559 2.601 1.085 336 HD22 ASN 46 2HD2 ASN 46 11.790 2.509 2.625 337 H CYS 47 HN CYS 47 11.033 8.153 -0.222 338 HA CYS 47 HA CYS 47 12.151 8.315 -2.917 339 HB2 CYS 47 2HB CYS 47 10.412 10.373 -1.535 340 HB3 CYS 47 1HB CYS 47 11.072 10.488 -3.159 Start of MODEL 7 1 H1 LYS 1 1HT LYS 1 14.001 9.189 -0.150 2 H2 LYS 1 2HT LYS 1 14.490 10.773 0.213 3 H3 LYS 1 3HT LYS 1 13.123 10.455 -0.755 4 HA LYS 1 HA LYS 1 13.351 9.488 2.000 5 HB2 LYS 1 2HB LYS 1 11.985 11.338 2.770 6 HB3 LYS 1 1HB LYS 1 13.360 12.015 1.936 7 HG2 LYS 1 2HG LYS 1 11.977 12.516 0.007 8 HG3 LYS 1 1HG LYS 1 10.593 11.735 0.782 9 HD2 LYS 1 2HD LYS 1 10.886 13.363 2.688 10 HD3 LYS 1 1HD LYS 1 12.045 14.218 1.671 11 HE2 LYS 1 2HE LYS 1 9.870 15.270 1.519 12 HE3 LYS 1 1HE LYS 1 10.288 14.527 -0.025 13 HZ1 LYS 1 1HZ LYS 1 8.843 12.660 0.510 14 HZ2 LYS 1 2HZ LYS 1 7.997 14.091 0.596 15 HZ3 LYS 1 3HZ LYS 1 8.470 13.325 2.013 16 H THR 2 HN THR 2 10.515 9.901 2.414 17 HA THR 2 HA THR 2 9.598 7.899 0.510 18 HB THR 2 HB THR 2 7.757 7.561 2.184 19 HG1 THR 2 1HG THR 2 8.526 9.716 3.221 20 HG21 THR 2 1HG2 THR 2 10.616 7.079 2.992 21 HG22 THR 2 2HG2 THR 2 9.613 6.024 1.998 22 HG23 THR 2 3HG2 THR 2 9.226 6.267 3.708 23 H CYS 3 HN CYS 3 7.643 8.031 -0.480 24 HA CYS 3 HA CYS 3 6.012 10.406 -0.185 25 HB2 CYS 3 2HB CYS 3 5.741 10.267 -2.761 26 HB3 CYS 3 1HB CYS 3 7.200 11.029 -2.137 27 H GLU 4 HN GLU 4 3.777 9.934 -0.739 28 HA GLU 4 HA GLU 4 3.336 7.046 -0.703 29 HB2 GLU 4 2HB GLU 4 2.733 8.178 1.396 30 HB3 GLU 4 1HB GLU 4 1.665 9.249 0.507 31 HG2 GLU 4 2HG GLU 4 0.219 7.429 -0.050 32 HG3 GLU 4 1HG GLU 4 1.338 6.267 0.666 33 H ASN 5 HN ASN 5 2.178 6.204 -2.282 34 HA ASN 5 HA ASN 5 0.566 7.937 -3.976 35 HB2 ASN 5 2HB ASN 5 2.884 7.943 -4.925 36 HB3 ASN 5 1HB ASN 5 2.830 6.191 -5.015 37 HD21 ASN 5 1HD2 ASN 5 1.745 5.227 -6.721 38 HD22 ASN 5 2HD2 ASN 5 1.095 6.125 -8.034 39 H LEU 6 HN LEU 6 -0.822 6.617 -5.389 40 HA LEU 6 HA LEU 6 -2.046 4.499 -4.107 41 HB2 LEU 6 2HB LEU 6 -2.091 5.434 -6.944 42 HB3 LEU 6 1HB LEU 6 -2.980 4.008 -6.451 43 HG LEU 6 HG LEU 6 -3.387 6.762 -5.277 44 HD11 LEU 6 1HD1 LEU 6 -5.024 5.199 -7.269 45 HD12 LEU 6 2HD1 LEU 6 -4.097 6.665 -7.621 46 HD13 LEU 6 3HD1 LEU 6 -5.478 6.727 -6.520 47 HD21 LEU 6 1HD2 LEU 6 -4.861 4.167 -4.999 48 HD22 LEU 6 2HD2 LEU 6 -5.406 5.724 -4.384 49 HD23 LEU 6 3HD2 LEU 6 -3.943 4.994 -3.737 50 H ALA 7 HN ALA 7 -1.894 2.417 -4.120 51 HA ALA 7 HA ALA 7 0.437 1.086 -4.991 52 HB1 ALA 7 1HB ALA 7 -2.256 0.009 -4.184 53 HB2 ALA 7 2HB ALA 7 -0.913 0.350 -3.101 54 HB3 ALA 7 3HB ALA 7 -0.771 -0.942 -4.302 55 H ASP 8 HN ASP 8 0.832 0.075 -6.876 56 HA ASP 8 HA ASP 8 -1.024 0.615 -9.016 57 HB2 ASP 8 2HB ASP 8 1.790 -0.465 -9.058 58 HB3 ASP 8 1HB ASP 8 0.807 -0.262 -10.500 59 H THR 9 HN THR 9 0.601 -2.353 -7.737 60 HA THR 9 HA THR 9 -0.903 -3.958 -9.496 61 HB THR 9 HB THR 9 0.622 -4.749 -7.015 62 HG1 THR 9 1HG THR 9 2.203 -3.986 -8.072 63 HG21 THR 9 1HG2 THR 9 0.928 -6.849 -8.217 64 HG22 THR 9 2HG2 THR 9 -0.027 -6.204 -9.565 65 HG23 THR 9 3HG2 THR 9 -0.791 -6.486 -7.995 66 H TYR 10 HN TYR 10 -1.424 -2.636 -6.347 67 HA TYR 10 HA TYR 10 -3.487 -4.544 -5.759 68 HB2 TYR 10 2HB TYR 10 -2.100 -3.526 -3.916 69 HB3 TYR 10 1HB TYR 10 -2.900 -1.993 -4.235 70 HD1 TYR 10 1HD TYR 10 -5.392 -1.842 -3.866 71 HD2 TYR 10 2HD TYR 10 -3.116 -5.164 -2.542 72 HE1 TYR 10 1HE TYR 10 -7.196 -2.440 -2.332 73 HE2 TYR 10 2HE TYR 10 -4.919 -5.795 -0.994 74 HH TYR 10 HH TYR 10 -8.031 -4.423 -1.205 75 H LYS 11 HN LYS 11 -4.606 -4.161 -7.694 76 HA LYS 11 HA LYS 11 -6.232 -1.777 -7.807 77 HB2 LYS 11 2HB LYS 11 -6.285 -4.323 -9.416 78 HB3 LYS 11 1HB LYS 11 -7.200 -2.865 -9.772 79 HG2 LYS 11 2HG LYS 11 -5.220 -1.644 -10.239 80 HG3 LYS 11 1HG LYS 11 -4.205 -2.972 -9.666 81 HD2 LYS 11 2HD LYS 11 -5.072 -4.388 -11.449 82 HD3 LYS 11 1HD LYS 11 -6.074 -3.051 -12.012 83 HE2 LYS 11 2HE LYS 11 -4.013 -3.434 -13.243 84 HE3 LYS 11 1HE LYS 11 -4.141 -1.772 -12.621 85 HZ1 LYS 11 1HZ LYS 11 -2.585 -2.491 -10.837 86 HZ2 LYS 11 2HZ LYS 11 -1.939 -2.663 -12.373 87 HZ3 LYS 11 3HZ LYS 11 -2.482 -4.024 -11.567 88 H GLY 12 HN GLY 12 -7.737 -1.722 -6.258 89 HA2 GLY 12 2HA GLY 12 -10.033 -3.000 -6.312 90 HA3 GLY 12 1HA GLY 12 -9.038 -4.131 -5.396 91 HA PRO 13 HA PRO 13 -10.402 -0.791 -2.504 92 HB2 PRO 13 2HB PRO 13 -12.543 -2.390 -1.449 93 HB3 PRO 13 1HB PRO 13 -12.668 -0.849 -2.301 94 HG2 PRO 13 2HG PRO 13 -13.571 -3.253 -3.300 95 HG3 PRO 13 1HG PRO 13 -13.135 -1.855 -4.299 96 HD2 PRO 13 2HD PRO 13 -11.537 -4.295 -3.637 97 HD3 PRO 13 1HD PRO 13 -11.685 -3.434 -5.187 98 H CYS 14 HN CYS 14 -9.942 -0.883 -0.361 99 HA CYS 14 HA CYS 14 -8.597 -3.259 0.553 100 HB2 CYS 14 2HB CYS 14 -7.434 -1.206 0.888 101 HB3 CYS 14 1HB CYS 14 -8.839 -0.486 1.672 102 H PHE 15 HN PHE 15 -9.729 -4.741 1.508 103 HA PHE 15 HA PHE 15 -11.991 -3.999 3.205 104 HB2 PHE 15 2HB PHE 15 -11.105 -6.735 2.243 105 HB3 PHE 15 1HB PHE 15 -12.573 -6.385 3.151 106 HD1 PHE 15 1HD PHE 15 -11.092 -6.632 -0.087 107 HD2 PHE 15 2HD PHE 15 -14.285 -4.836 2.084 108 HE1 PHE 15 1HE PHE 15 -12.275 -6.208 -2.183 109 HE2 PHE 15 2HE PHE 15 -15.475 -4.418 -0.006 110 HZ PHE 15 HZ PHE 15 -14.476 -5.096 -2.155 111 H THR 16 HN THR 16 -8.902 -5.652 3.155 112 HA THR 16 HA THR 16 -8.876 -5.609 6.080 113 HB THR 16 HB THR 16 -7.295 -7.469 4.309 114 HG1 THR 16 1HG THR 16 -9.102 -8.383 3.920 115 HG21 THR 16 1HG2 THR 16 -7.135 -8.819 6.370 116 HG22 THR 16 2HG2 THR 16 -8.091 -7.615 7.231 117 HG23 THR 16 3HG2 THR 16 -6.493 -7.195 6.613 118 H THR 17 HN THR 17 -7.589 -3.950 6.615 119 HA THR 17 HA THR 17 -5.863 -2.647 4.882 120 HB THR 17 HB THR 17 -6.855 -1.499 6.790 121 HG1 THR 17 1HG THR 17 -5.255 -0.234 6.636 122 HG21 THR 17 1HG2 THR 17 -6.811 -3.281 8.441 123 HG22 THR 17 2HG2 THR 17 -5.996 -1.847 9.083 124 HG23 THR 17 3HG2 THR 17 -5.052 -3.211 8.471 125 H GLY 18 HN GLY 18 -5.174 -5.261 7.158 126 HA2 GLY 18 2HA GLY 18 -2.393 -5.175 7.055 127 HA3 GLY 18 1HA GLY 18 -3.362 -6.602 7.402 128 H SER 19 HN SER 19 -4.754 -6.623 4.875 129 HA SER 19 HA SER 19 -2.965 -8.124 3.305 130 HB2 SER 19 2HB SER 19 -5.602 -6.861 2.520 131 HB3 SER 19 1HB SER 19 -4.825 -8.216 1.705 132 HG SER 19 HG SER 19 -4.955 -9.139 4.011 133 H CYS 20 HN CYS 20 -4.257 -4.870 3.094 134 HA CYS 20 HA CYS 20 -3.122 -4.079 0.657 135 HB2 CYS 20 2HB CYS 20 -4.950 -2.871 1.654 136 HB3 CYS 20 1HB CYS 20 -4.007 -2.543 3.098 137 H ASP 21 HN ASP 21 -2.072 -3.599 4.015 138 HA ASP 21 HA ASP 21 0.337 -2.285 3.463 139 HB2 ASP 21 2HB ASP 21 -0.641 -2.241 5.643 140 HB3 ASP 21 1HB ASP 21 -0.464 -3.977 5.848 141 H ASP 22 HN ASP 22 -0.442 -5.675 3.732 142 HA ASP 22 HA ASP 22 2.194 -6.682 3.657 143 HB2 ASP 22 2HB ASP 22 0.187 -8.024 4.325 144 HB3 ASP 22 1HB ASP 22 -0.283 -8.065 2.629 145 H HIS 23 HN HIS 23 -0.226 -6.254 1.122 146 HA HIS 23 HA HIS 23 1.300 -7.247 -0.982 147 HB2 HIS 23 2HB HIS 23 -1.146 -6.908 -1.054 148 HB3 HIS 23 1HB HIS 23 -0.899 -5.170 -1.042 149 HD1 HIS 23 1HD HIS 23 -0.751 -8.158 -3.298 150 HD2 HIS 23 2HD HIS 23 -0.024 -4.082 -3.452 151 HE1 HIS 23 1HE HIS 23 -0.711 -7.548 -5.747 152 H CYS 24 HN CYS 24 0.816 -3.874 0.059 153 HA CYS 24 HA CYS 24 2.491 -2.837 -1.900 154 HB2 CYS 24 2HB CYS 24 1.610 -1.652 0.712 155 HB3 CYS 24 1HB CYS 24 2.572 -0.776 -0.477 156 H LYS 25 HN LYS 25 3.295 -3.773 1.473 157 HA LYS 25 HA LYS 25 5.897 -2.766 1.045 158 HB2 LYS 25 2HB LYS 25 5.532 -2.422 3.217 159 HB3 LYS 25 1HB LYS 25 4.298 -3.664 3.295 160 HG2 LYS 25 2HG LYS 25 5.826 -5.315 3.708 161 HG3 LYS 25 1HG LYS 25 7.216 -4.310 3.272 162 HD2 LYS 25 2HD LYS 25 6.946 -4.610 5.759 163 HD3 LYS 25 1HD LYS 25 6.893 -2.928 5.243 164 HE2 LYS 25 2HE LYS 25 5.181 -3.357 6.907 165 HE3 LYS 25 1HE LYS 25 4.439 -2.983 5.360 166 HZ1 LYS 25 1HZ LYS 25 3.291 -4.738 6.329 167 HZ2 LYS 25 2HZ LYS 25 4.686 -5.630 6.663 168 HZ3 LYS 25 3HZ LYS 25 4.158 -5.478 5.075 169 H ASN 26 HN ASN 26 4.446 -5.963 0.861 170 HA ASN 26 HA ASN 26 7.104 -7.130 0.695 171 HB2 ASN 26 2HB ASN 26 4.388 -8.403 0.768 172 HB3 ASN 26 1HB ASN 26 5.851 -9.328 0.441 173 HD21 ASN 26 1HD2 ASN 26 3.953 -7.697 2.752 174 HD22 ASN 26 2HD2 ASN 26 4.821 -8.183 4.172 175 H LYS 27 HN LYS 27 4.177 -7.245 -1.361 176 HA LYS 27 HA LYS 27 5.713 -8.442 -3.445 177 HB2 LYS 27 2HB LYS 27 3.296 -8.959 -3.053 178 HB3 LYS 27 1HB LYS 27 2.897 -7.346 -3.626 179 HG2 LYS 27 2HG LYS 27 2.551 -8.994 -5.380 180 HG3 LYS 27 1HG LYS 27 3.867 -7.898 -5.818 181 HD2 LYS 27 2HD LYS 27 5.502 -9.556 -5.066 182 HD3 LYS 27 1HD LYS 27 4.196 -10.656 -4.622 183 HE2 LYS 27 2HE LYS 27 3.517 -10.740 -6.975 184 HE3 LYS 27 1HE LYS 27 4.832 -9.641 -7.387 185 HZ1 LYS 27 1HZ LYS 27 5.144 -12.352 -6.217 186 HZ2 LYS 27 2HZ LYS 27 6.403 -11.318 -6.531 187 HZ3 LYS 27 3HZ LYS 27 5.483 -11.929 -7.807 188 H GLU 28 HN GLU 28 4.257 -5.278 -2.948 189 HA GLU 28 HA GLU 28 5.272 -4.237 -5.428 190 HB2 GLU 28 2HB GLU 28 4.097 -2.845 -3.029 191 HB3 GLU 28 1HB GLU 28 4.498 -2.055 -4.540 192 HG2 GLU 28 2HG GLU 28 2.546 -4.325 -4.347 193 HG3 GLU 28 1HG GLU 28 2.084 -2.627 -4.244 194 H HIS 29 HN HIS 29 6.579 -4.852 -2.426 195 HA HIS 29 HA HIS 29 8.419 -4.305 -1.287 196 HB2 HIS 29 2HB HIS 29 9.345 -3.996 -4.109 197 HB3 HIS 29 1HB HIS 29 10.425 -3.513 -2.805 198 HD1 HIS 29 1HD HIS 29 9.679 -6.393 -4.814 199 HD2 HIS 29 2HD HIS 29 10.633 -5.742 -0.823 200 HE1 HIS 29 1HE HIS 29 10.608 -8.568 -3.949 201 H LEU 30 HN LEU 30 6.572 -2.402 -1.127 202 HA LEU 30 HA LEU 30 8.103 0.055 -1.222 203 HB2 LEU 30 2HB LEU 30 5.174 -0.336 -0.580 204 HB3 LEU 30 1HB LEU 30 5.984 1.203 -0.791 205 HG LEU 30 HG LEU 30 5.402 -0.862 -2.900 206 HD11 LEU 30 1HD1 LEU 30 3.499 0.470 -2.335 207 HD12 LEU 30 2HD1 LEU 30 4.095 0.934 -3.929 208 HD13 LEU 30 3HD1 LEU 30 4.429 1.953 -2.531 209 HD21 LEU 30 1HD2 LEU 30 6.416 0.741 -4.513 210 HD22 LEU 30 2HD2 LEU 30 7.575 0.017 -3.406 211 HD23 LEU 30 3HD2 LEU 30 7.034 1.671 -3.143 212 H ARG 31 HN ARG 31 7.198 1.445 0.876 213 HA ARG 31 HA ARG 31 8.473 0.085 3.062 214 HB2 ARG 31 2HB ARG 31 9.106 2.339 2.776 215 HB3 ARG 31 1HB ARG 31 7.440 2.878 2.678 216 HG2 ARG 31 2HG ARG 31 7.130 2.408 5.046 217 HG3 ARG 31 1HG ARG 31 8.786 1.807 5.150 218 HD2 ARG 31 2HD ARG 31 9.692 3.937 4.752 219 HD3 ARG 31 1HD ARG 31 8.144 4.564 4.183 220 HE ARG 31 HE ARG 31 7.539 3.921 6.665 221 HH11 ARG 31 1HH1 ARG 31 10.480 5.539 5.594 222 HH12 ARG 31 2HH1 ARG 31 10.510 6.656 6.875 223 HH21 ARG 31 1HH2 ARG 31 7.543 5.465 8.392 224 HH22 ARG 31 2HH2 ARG 31 8.775 6.622 8.526 225 H SER 32 HN SER 32 5.218 1.456 2.526 226 HA SER 32 HA SER 32 4.116 -0.432 4.398 227 HB2 SER 32 2HB SER 32 3.067 1.381 5.786 228 HB3 SER 32 1HB SER 32 4.822 1.320 5.941 229 HG SER 32 HG SER 32 3.225 3.132 4.495 230 H GLY 33 HN GLY 33 1.668 -0.263 4.370 231 HA2 GLY 33 2HA GLY 33 0.671 1.219 2.060 232 HA3 GLY 33 1HA GLY 33 0.401 -0.515 2.126 233 H ARG 34 HN ARG 34 -1.275 2.131 2.462 234 HA ARG 34 HA ARG 34 -2.815 0.978 4.621 235 HB2 ARG 34 2HB ARG 34 -3.189 3.160 5.655 236 HB3 ARG 34 1HB ARG 34 -1.493 2.702 5.696 237 HG2 ARG 34 2HG ARG 34 -1.040 4.154 3.836 238 HG3 ARG 34 1HG ARG 34 -2.742 4.612 3.745 239 HD2 ARG 34 2HD ARG 34 -2.552 5.464 6.101 240 HD3 ARG 34 1HD ARG 34 -0.825 5.141 6.011 241 HE ARG 34 HE ARG 34 -0.878 6.651 4.010 242 HH11 ARG 34 1HH1 ARG 34 -3.056 7.105 6.785 243 HH12 ARG 34 2HH1 ARG 34 -3.219 8.782 6.539 244 HH21 ARG 34 1HH2 ARG 34 -1.159 8.863 3.667 245 HH22 ARG 34 2HH2 ARG 34 -2.121 9.833 4.708 246 H CYS 35 HN CYS 35 -4.948 1.611 4.660 247 HA CYS 35 HA CYS 35 -6.027 2.043 1.997 248 HB2 CYS 35 2HB CYS 35 -7.459 1.266 4.522 249 HB3 CYS 35 1HB CYS 35 -7.928 0.936 2.853 250 H ARG 36 HN ARG 36 -7.018 3.860 1.506 251 HA ARG 36 HA ARG 36 -7.389 5.785 3.654 252 HB2 ARG 36 2HB ARG 36 -6.876 6.174 0.738 253 HB3 ARG 36 1HB ARG 36 -7.400 7.496 1.783 254 HG2 ARG 36 2HG ARG 36 -4.846 5.903 1.961 255 HG3 ARG 36 1HG ARG 36 -5.011 7.615 1.557 256 HD2 ARG 36 2HD ARG 36 -5.456 6.259 4.211 257 HD3 ARG 36 1HD ARG 36 -4.302 7.532 3.823 258 HE ARG 36 HE ARG 36 -6.602 8.738 3.292 259 HH11 ARG 36 1HH1 ARG 36 -5.545 6.969 6.180 260 HH12 ARG 36 2HH1 ARG 36 -6.660 7.733 7.209 261 HH21 ARG 36 1HH2 ARG 36 -8.226 9.668 4.690 262 HH22 ARG 36 2HH2 ARG 36 -8.199 9.304 6.359 263 H ASP 37 HN ASP 37 -9.054 7.587 2.736 264 HA ASP 37 HA ASP 37 -11.530 6.816 3.515 265 HB2 ASP 37 2HB ASP 37 -10.931 8.958 1.468 266 HB3 ASP 37 1HB ASP 37 -12.376 8.844 2.459 267 H ASP 38 HN ASP 38 -10.376 6.918 0.193 268 HA ASP 38 HA ASP 38 -12.907 6.117 -0.968 269 HB2 ASP 38 2HB ASP 38 -10.169 6.324 -2.226 270 HB3 ASP 38 1HB ASP 38 -11.641 5.938 -3.098 271 H PHE 39 HN PHE 39 -10.926 4.382 0.808 272 HA PHE 39 HA PHE 39 -10.530 2.235 1.184 273 HB2 PHE 39 2HB PHE 39 -12.553 1.724 -1.015 274 HB3 PHE 39 1HB PHE 39 -11.865 0.470 0.007 275 HD1 PHE 39 1HD PHE 39 -14.262 3.172 -0.228 276 HD2 PHE 39 2HD PHE 39 -12.409 0.395 2.395 277 HE1 PHE 39 1HE PHE 39 -16.024 3.581 1.439 278 HE2 PHE 39 2HE PHE 39 -14.162 0.798 4.070 279 HZ PHE 39 HZ PHE 39 -15.975 2.398 3.587 280 H ARG 40 HN ARG 40 -9.251 3.798 -1.121 281 HA ARG 40 HA ARG 40 -8.104 1.504 -2.528 282 HB2 ARG 40 2HB ARG 40 -8.906 3.698 -3.712 283 HB3 ARG 40 1HB ARG 40 -7.418 4.384 -3.084 284 HG2 ARG 40 2HG ARG 40 -7.059 3.716 -5.338 285 HG3 ARG 40 1HG ARG 40 -6.166 2.622 -4.279 286 HD2 ARG 40 2HD ARG 40 -7.841 0.913 -4.532 287 HD3 ARG 40 1HD ARG 40 -8.887 2.016 -5.426 288 HE ARG 40 HE ARG 40 -6.299 1.631 -6.585 289 HH11 ARG 40 1HH1 ARG 40 -9.613 0.370 -6.441 290 HH12 ARG 40 2HH1 ARG 40 -9.548 -0.341 -7.978 291 HH21 ARG 40 1HH2 ARG 40 -6.238 0.633 -8.735 292 HH22 ARG 40 2HH2 ARG 40 -7.629 -0.152 -9.326 293 H CYS 41 HN CYS 41 -5.763 1.316 -2.602 294 HA CYS 41 HA CYS 41 -4.659 1.952 -0.039 295 HB2 CYS 41 2HB CYS 41 -3.834 0.111 -2.237 296 HB3 CYS 41 1HB CYS 41 -2.793 0.439 -0.857 297 H TRP 42 HN TRP 42 -3.531 3.597 0.328 298 HA TRP 42 HA TRP 42 -1.804 4.711 -1.737 299 HB2 TRP 42 2HB TRP 42 -3.276 5.871 0.555 300 HB3 TRP 42 1HB TRP 42 -1.624 6.446 0.389 301 HD1 TRP 42 1HD TRP 42 -1.096 8.082 -1.601 302 HE1 TRP 42 1HE TRP 42 -2.565 9.380 -3.264 303 HE3 TRP 42 3HE TRP 42 -5.543 5.675 -0.833 304 HZ2 TRP 42 2HZ TRP 42 -5.229 9.393 -4.142 305 HZ3 TRP 42 3HZ TRP 42 -7.512 6.408 -2.126 306 HH2 TRP 42 2HH TRP 42 -7.348 8.225 -3.747 307 H CYS 43 HN CYS 43 0.201 4.077 -1.591 308 HA CYS 43 HA CYS 43 1.045 3.008 0.979 309 HB2 CYS 43 2HB CYS 43 1.621 1.883 -1.765 310 HB3 CYS 43 1HB CYS 43 2.215 1.237 -0.231 311 H THR 44 HN THR 44 3.002 3.455 1.665 312 HA THR 44 HA THR 44 4.289 5.754 0.551 313 HB THR 44 HB THR 44 5.062 4.081 2.946 314 HG1 THR 44 1HG THR 44 3.625 6.487 3.143 315 HG21 THR 44 1HG2 THR 44 6.776 5.657 2.172 316 HG22 THR 44 2HG2 THR 44 6.093 6.166 3.719 317 HG23 THR 44 3HG2 THR 44 5.596 6.966 2.227 318 H LYS 45 HN LYS 45 5.938 5.698 -0.760 319 HA LYS 45 HA LYS 45 7.545 3.273 -0.990 320 HB2 LYS 45 2HB LYS 45 7.695 3.787 -3.428 321 HB3 LYS 45 1HB LYS 45 6.059 3.428 -2.896 322 HG2 LYS 45 2HG LYS 45 5.724 5.952 -2.766 323 HG3 LYS 45 1HG LYS 45 7.224 6.079 -3.679 324 HD2 LYS 45 2HD LYS 45 4.723 4.607 -4.555 325 HD3 LYS 45 1HD LYS 45 5.267 6.167 -5.160 326 HE2 LYS 45 2HE LYS 45 7.302 5.083 -6.032 327 HE3 LYS 45 1HE LYS 45 6.705 3.531 -5.457 328 HZ1 LYS 45 1HZ LYS 45 5.302 5.226 -7.458 329 HZ2 LYS 45 2HZ LYS 45 4.853 3.668 -6.990 330 HZ3 LYS 45 3HZ LYS 45 6.268 3.917 -7.841 331 H ASN 46 HN ASN 46 9.763 3.729 -1.772 332 HA ASN 46 HA ASN 46 10.697 6.222 -0.601 333 HB2 ASN 46 2HB ASN 46 12.216 3.734 -1.406 334 HB3 ASN 46 1HB ASN 46 12.999 5.210 -0.859 335 HD21 ASN 46 1HD2 ASN 46 12.839 5.787 1.322 336 HD22 ASN 46 2HD2 ASN 46 12.305 4.678 2.517 337 H CYS 47 HN CYS 47 11.395 7.833 -1.664 338 HA CYS 47 HA CYS 47 12.269 7.573 -4.392 339 HB2 CYS 47 2HB CYS 47 10.864 9.638 -4.925 340 HB3 CYS 47 1HB CYS 47 9.965 8.141 -4.701 Start of MODEL 8 1 H1 LYS 1 1HT LYS 1 11.826 11.500 1.009 2 H2 LYS 1 2HT LYS 1 12.003 10.678 2.461 3 H3 LYS 1 3HT LYS 1 12.287 12.337 2.414 4 HA LYS 1 HA LYS 1 10.166 11.812 3.455 5 HB2 LYS 1 2HB LYS 1 10.499 13.901 2.043 6 HB3 LYS 1 1HB LYS 1 9.806 13.017 0.697 7 HG2 LYS 1 2HG LYS 1 7.691 12.833 1.875 8 HG3 LYS 1 1HG LYS 1 8.395 13.646 3.275 9 HD2 LYS 1 2HD LYS 1 8.864 15.617 1.814 10 HD3 LYS 1 1HD LYS 1 7.989 14.806 0.522 11 HE2 LYS 1 2HE LYS 1 6.569 16.432 1.667 12 HE3 LYS 1 1HE LYS 1 5.961 14.794 1.879 13 HZ1 LYS 1 1HZ LYS 1 6.879 14.759 4.104 14 HZ2 LYS 1 2HZ LYS 1 5.907 16.107 3.953 15 HZ3 LYS 1 3HZ LYS 1 7.563 16.278 3.929 16 H THR 2 HN THR 2 8.472 10.336 3.500 17 HA THR 2 HA THR 2 8.519 8.483 1.338 18 HB THR 2 HB THR 2 6.674 7.274 2.590 19 HG1 THR 2 1HG THR 2 6.842 9.485 4.143 20 HG21 THR 2 1HG2 THR 2 8.261 6.337 4.226 21 HG22 THR 2 2HG2 THR 2 9.340 7.705 3.921 22 HG23 THR 2 3HG2 THR 2 8.964 6.567 2.625 23 H CYS 3 HN CYS 3 7.386 8.376 -0.277 24 HA CYS 3 HA CYS 3 5.330 10.339 -0.771 25 HB2 CYS 3 2HB CYS 3 6.594 8.276 -2.583 26 HB3 CYS 3 1HB CYS 3 5.483 9.543 -3.091 27 H GLU 4 HN GLU 4 3.251 9.770 -1.403 28 HA GLU 4 HA GLU 4 2.468 7.057 -0.644 29 HB2 GLU 4 2HB GLU 4 1.812 8.984 0.874 30 HB3 GLU 4 1HB GLU 4 0.842 9.598 -0.450 31 HG2 GLU 4 2HG GLU 4 -0.591 7.731 -0.368 32 HG3 GLU 4 1HG GLU 4 0.464 6.888 0.777 33 H ASN 5 HN ASN 5 2.000 5.972 -2.440 34 HA ASN 5 HA ASN 5 0.811 7.392 -4.745 35 HB2 ASN 5 2HB ASN 5 3.192 6.984 -5.162 36 HB3 ASN 5 1HB ASN 5 2.990 5.288 -4.764 37 HD21 ASN 5 1HD2 ASN 5 0.838 7.288 -6.815 38 HD22 ASN 5 2HD2 ASN 5 1.127 6.360 -8.235 39 H LEU 6 HN LEU 6 -0.867 6.346 -5.690 40 HA LEU 6 HA LEU 6 -2.163 4.225 -4.437 41 HB2 LEU 6 2HB LEU 6 -2.489 5.623 -7.018 42 HB3 LEU 6 1HB LEU 6 -3.286 4.076 -6.823 43 HG LEU 6 HG LEU 6 -3.681 6.389 -4.924 44 HD11 LEU 6 1HD1 LEU 6 -5.796 6.683 -6.051 45 HD12 LEU 6 2HD1 LEU 6 -5.371 5.412 -7.203 46 HD13 LEU 6 3HD1 LEU 6 -4.465 6.935 -7.189 47 HD21 LEU 6 1HD2 LEU 6 -4.147 4.180 -3.998 48 HD22 LEU 6 2HD2 LEU 6 -5.171 3.816 -5.385 49 HD23 LEU 6 3HD2 LEU 6 -5.628 5.094 -4.261 50 H ALA 7 HN ALA 7 -2.202 2.167 -4.648 51 HA ALA 7 HA ALA 7 -0.146 0.819 -6.118 52 HB1 ALA 7 1HB ALA 7 -2.450 -0.210 -4.473 53 HB2 ALA 7 2HB ALA 7 -0.808 0.059 -3.895 54 HB3 ALA 7 3HB ALA 7 -1.130 -1.198 -5.095 55 H ASP 8 HN ASP 8 -0.437 0.542 -8.238 56 HA ASP 8 HA ASP 8 -3.023 0.453 -9.490 57 HB2 ASP 8 2HB ASP 8 -1.047 1.222 -10.750 58 HB3 ASP 8 1HB ASP 8 -0.321 -0.375 -10.603 59 H THR 9 HN THR 9 -0.705 -1.826 -8.297 60 HA THR 9 HA THR 9 -1.670 -4.143 -9.491 61 HB THR 9 HB THR 9 -0.220 -3.918 -6.864 62 HG1 THR 9 1HG THR 9 1.607 -3.484 -7.984 63 HG21 THR 9 1HG2 THR 9 0.876 -5.945 -7.723 64 HG22 THR 9 2HG2 THR 9 -0.144 -5.850 -9.166 65 HG23 THR 9 3HG2 THR 9 -0.874 -6.146 -7.588 66 H TYR 10 HN TYR 10 -2.626 -2.355 -6.621 67 HA TYR 10 HA TYR 10 -4.145 -4.580 -5.571 68 HB2 TYR 10 2HB TYR 10 -2.901 -2.929 -4.104 69 HB3 TYR 10 1HB TYR 10 -4.078 -1.722 -4.587 70 HD1 TYR 10 1HD TYR 10 -6.453 -1.973 -3.857 71 HD2 TYR 10 2HD TYR 10 -3.386 -4.541 -2.456 72 HE1 TYR 10 1HE TYR 10 -7.879 -2.625 -1.975 73 HE2 TYR 10 2HE TYR 10 -4.785 -5.220 -0.578 74 HH TYR 10 HH TYR 10 -6.696 -4.314 0.710 75 H LYS 11 HN LYS 11 -5.517 -4.854 -7.309 76 HA LYS 11 HA LYS 11 -7.310 -2.696 -8.033 77 HB2 LYS 11 2HB LYS 11 -7.088 -5.497 -9.136 78 HB3 LYS 11 1HB LYS 11 -7.978 -4.154 -9.852 79 HG2 LYS 11 2HG LYS 11 -5.981 -2.949 -10.282 80 HG3 LYS 11 1HG LYS 11 -5.025 -4.090 -9.348 81 HD2 LYS 11 2HD LYS 11 -5.616 -5.836 -11.013 82 HD3 LYS 11 1HD LYS 11 -6.398 -4.580 -11.979 83 HE2 LYS 11 2HE LYS 11 -3.514 -4.585 -11.114 84 HE3 LYS 11 1HE LYS 11 -4.098 -5.040 -12.708 85 HZ1 LYS 11 1HZ LYS 11 -4.873 -2.756 -13.036 86 HZ2 LYS 11 2HZ LYS 11 -3.259 -2.688 -12.563 87 HZ3 LYS 11 3HZ LYS 11 -4.448 -2.349 -11.464 88 H GLY 12 HN GLY 12 -8.505 -2.543 -6.158 89 HA2 GLY 12 2HA GLY 12 -10.921 -3.687 -6.057 90 HA3 GLY 12 1HA GLY 12 -9.924 -4.789 -5.110 91 HA PRO 13 HA PRO 13 -11.027 -1.076 -2.473 92 HB2 PRO 13 2HB PRO 13 -13.007 -2.654 -1.069 93 HB3 PRO 13 1HB PRO 13 -13.239 -1.149 -1.960 94 HG2 PRO 13 2HG PRO 13 -14.251 -3.546 -2.781 95 HG3 PRO 13 1HG PRO 13 -13.828 -2.229 -3.887 96 HD2 PRO 13 2HD PRO 13 -12.269 -4.692 -3.196 97 HD3 PRO 13 1HD PRO 13 -12.519 -3.912 -4.775 98 H CYS 14 HN CYS 14 -10.276 -0.873 -0.386 99 HA CYS 14 HA CYS 14 -8.717 -3.028 0.645 100 HB2 CYS 14 2HB CYS 14 -7.900 -0.743 0.849 101 HB3 CYS 14 1HB CYS 14 -9.329 -0.284 1.767 102 H PHE 15 HN PHE 15 -9.725 -4.681 1.565 103 HA PHE 15 HA PHE 15 -12.008 -4.170 3.313 104 HB2 PHE 15 2HB PHE 15 -10.868 -6.781 2.279 105 HB3 PHE 15 1HB PHE 15 -12.268 -6.651 3.332 106 HD1 PHE 15 1HD PHE 15 -14.273 -5.323 2.456 107 HD2 PHE 15 2HD PHE 15 -11.114 -6.704 -0.023 108 HE1 PHE 15 1HE PHE 15 -15.732 -5.111 0.494 109 HE2 PHE 15 2HE PHE 15 -12.562 -6.497 -1.993 110 HZ PHE 15 HZ PHE 15 -14.879 -5.698 -1.740 111 H THR 16 HN THR 16 -8.688 -5.123 3.331 112 HA THR 16 HA THR 16 -8.721 -5.035 6.241 113 HB THR 16 HB THR 16 -7.223 -7.114 4.626 114 HG1 THR 16 1HG THR 16 -9.788 -7.034 5.632 115 HG21 THR 16 1HG2 THR 16 -6.823 -8.159 6.806 116 HG22 THR 16 2HG2 THR 16 -7.742 -6.885 7.597 117 HG23 THR 16 3HG2 THR 16 -6.212 -6.503 6.799 118 H THR 17 HN THR 17 -7.244 -3.526 6.829 119 HA THR 17 HA THR 17 -5.569 -2.343 4.905 120 HB THR 17 HB THR 17 -6.551 -1.077 6.819 121 HG1 THR 17 1HG THR 17 -5.019 0.285 6.596 122 HG21 THR 17 1HG2 THR 17 -5.474 -1.156 9.022 123 HG22 THR 17 2HG2 THR 17 -4.471 -2.503 8.481 124 HG23 THR 17 3HG2 THR 17 -6.219 -2.702 8.614 125 H GLY 18 HN GLY 18 -5.007 -4.826 7.325 126 HA2 GLY 18 2HA GLY 18 -2.211 -4.900 7.258 127 HA3 GLY 18 1HA GLY 18 -3.253 -6.267 7.625 128 H SER 19 HN SER 19 -4.617 -6.351 5.119 129 HA SER 19 HA SER 19 -2.823 -7.869 3.569 130 HB2 SER 19 2HB SER 19 -5.493 -6.721 2.747 131 HB3 SER 19 1HB SER 19 -4.711 -8.177 2.123 132 HG SER 19 HG SER 19 -5.105 -9.218 3.985 133 H CYS 20 HN CYS 20 -3.918 -4.561 3.536 134 HA CYS 20 HA CYS 20 -2.989 -3.864 0.931 135 HB2 CYS 20 2HB CYS 20 -4.740 -2.619 2.171 136 HB3 CYS 20 1HB CYS 20 -3.527 -2.131 3.347 137 H ASP 21 HN ASP 21 -1.799 -3.435 4.224 138 HA ASP 21 HA ASP 21 0.660 -2.233 3.757 139 HB2 ASP 21 2HB ASP 21 -0.164 -2.420 5.996 140 HB3 ASP 21 1HB ASP 21 -0.263 -4.170 5.886 141 H ASP 22 HN ASP 22 -0.159 -5.630 4.056 142 HA ASP 22 HA ASP 22 2.364 -6.731 3.602 143 HB2 ASP 22 2HB ASP 22 0.421 -7.952 4.503 144 HB3 ASP 22 1HB ASP 22 -0.324 -7.906 2.914 145 H HIS 23 HN HIS 23 -0.224 -5.928 1.328 146 HA HIS 23 HA HIS 23 0.859 -7.022 -0.990 147 HB2 HIS 23 2HB HIS 23 -1.503 -6.245 -0.650 148 HB3 HIS 23 1HB HIS 23 -0.927 -4.590 -0.732 149 HD1 HIS 23 1HD HIS 23 -2.276 -7.240 -2.807 150 HD2 HIS 23 2HD HIS 23 0.248 -3.990 -3.347 151 HE1 HIS 23 1HE HIS 23 -2.265 -6.772 -5.288 152 H CYS 24 HN CYS 24 0.949 -3.626 0.139 153 HA CYS 24 HA CYS 24 2.594 -2.744 -1.947 154 HB2 CYS 24 2HB CYS 24 2.233 -1.577 0.810 155 HB3 CYS 24 1HB CYS 24 3.039 -0.760 -0.523 156 H LYS 25 HN LYS 25 3.397 -4.278 1.044 157 HA LYS 25 HA LYS 25 6.184 -3.625 0.889 158 HB2 LYS 25 2HB LYS 25 4.570 -5.402 2.669 159 HB3 LYS 25 1HB LYS 25 6.328 -5.331 2.764 160 HG2 LYS 25 2HG LYS 25 6.333 -3.126 3.464 161 HG3 LYS 25 1HG LYS 25 4.715 -2.847 2.825 162 HD2 LYS 25 2HD LYS 25 4.788 -2.918 5.295 163 HD3 LYS 25 1HD LYS 25 3.734 -4.129 4.589 164 HE2 LYS 25 2HE LYS 25 5.504 -5.806 4.895 165 HE3 LYS 25 1HE LYS 25 6.504 -4.549 5.641 166 HZ1 LYS 25 1HZ LYS 25 5.080 -4.389 7.458 167 HZ2 LYS 25 2HZ LYS 25 5.136 -6.054 7.189 168 HZ3 LYS 25 3HZ LYS 25 3.813 -5.133 6.659 169 H ASN 26 HN ASN 26 4.313 -6.598 0.309 170 HA ASN 26 HA ASN 26 6.802 -7.874 -0.483 171 HB2 ASN 26 2HB ASN 26 4.058 -9.040 -0.127 172 HB3 ASN 26 1HB ASN 26 5.473 -9.972 -0.614 173 HD21 ASN 26 1HD2 ASN 26 3.854 -8.366 1.954 174 HD22 ASN 26 2HD2 ASN 26 4.872 -8.898 3.241 175 H LYS 27 HN LYS 27 3.862 -6.764 -2.004 176 HA LYS 27 HA LYS 27 4.604 -8.065 -4.475 177 HB2 LYS 27 2HB LYS 27 2.233 -7.956 -3.819 178 HB3 LYS 27 1HB LYS 27 2.312 -6.207 -3.815 179 HG2 LYS 27 2HG LYS 27 1.196 -6.996 -5.795 180 HG3 LYS 27 1HG LYS 27 2.726 -6.233 -6.232 181 HD2 LYS 27 2HD LYS 27 3.769 -8.406 -6.473 182 HD3 LYS 27 1HD LYS 27 2.289 -9.204 -5.941 183 HE2 LYS 27 2HE LYS 27 1.116 -8.283 -7.902 184 HE3 LYS 27 1HE LYS 27 2.613 -7.520 -8.428 185 HZ1 LYS 27 1HZ LYS 27 2.160 -10.433 -8.129 186 HZ2 LYS 27 2HZ LYS 27 3.602 -9.726 -8.610 187 HZ3 LYS 27 3HZ LYS 27 2.246 -9.597 -9.594 188 H GLU 28 HN GLU 28 4.133 -4.758 -3.290 189 HA GLU 28 HA GLU 28 5.322 -3.671 -5.692 190 HB2 GLU 28 2HB GLU 28 4.275 -2.308 -3.215 191 HB3 GLU 28 1HB GLU 28 4.900 -1.462 -4.619 192 HG2 GLU 28 2HG GLU 28 2.518 -3.302 -4.609 193 HG3 GLU 28 1HG GLU 28 2.459 -1.539 -4.612 194 H HIS 29 HN HIS 29 6.411 -4.706 -2.702 195 HA HIS 29 HA HIS 29 8.411 -4.759 -1.640 196 HB2 HIS 29 2HB HIS 29 9.473 -3.745 -4.288 197 HB3 HIS 29 1HB HIS 29 10.482 -4.327 -2.970 198 HD1 HIS 29 1HD HIS 29 9.186 -5.464 -6.063 199 HD2 HIS 29 2HD HIS 29 9.553 -7.144 -2.282 200 HE1 HIS 29 1HE HIS 29 9.076 -7.960 -6.396 201 H LEU 30 HN LEU 30 6.805 -2.492 -1.298 202 HA LEU 30 HA LEU 30 8.734 -0.301 -1.072 203 HB2 LEU 30 2HB LEU 30 5.727 -0.287 -0.936 204 HB3 LEU 30 1HB LEU 30 6.755 1.131 -0.821 205 HG LEU 30 HG LEU 30 6.535 -0.673 -3.223 206 HD11 LEU 30 1HD1 LEU 30 4.525 0.552 -2.975 207 HD12 LEU 30 2HD1 LEU 30 5.465 1.270 -4.281 208 HD13 LEU 30 3HD1 LEU 30 5.394 2.058 -2.705 209 HD21 LEU 30 1HD2 LEU 30 8.735 0.274 -3.104 210 HD22 LEU 30 2HD2 LEU 30 8.081 1.869 -2.774 211 HD23 LEU 30 3HD2 LEU 30 7.820 1.123 -4.350 212 H ARG 31 HN ARG 31 7.967 1.209 0.851 213 HA ARG 31 HA ARG 31 8.831 0.028 3.215 214 HB2 ARG 31 2HB ARG 31 8.988 2.433 2.871 215 HB3 ARG 31 1HB ARG 31 7.238 2.571 2.835 216 HG2 ARG 31 2HG ARG 31 7.174 1.784 5.193 217 HG3 ARG 31 1HG ARG 31 8.933 1.806 5.207 218 HD2 ARG 31 2HD ARG 31 8.930 4.204 4.805 219 HD3 ARG 31 1HD ARG 31 7.170 4.202 4.677 220 HE ARG 31 HE ARG 31 8.167 3.130 7.141 221 HH11 ARG 31 1HH1 ARG 31 7.140 6.170 5.563 222 HH12 ARG 31 2HH1 ARG 31 6.875 6.980 7.035 223 HH21 ARG 31 1HH2 ARG 31 7.715 4.282 9.147 224 HH22 ARG 31 2HH2 ARG 31 7.176 5.891 9.097 225 H SER 32 HN SER 32 5.499 0.923 2.301 226 HA SER 32 HA SER 32 4.339 -1.182 3.799 227 HB2 SER 32 2HB SER 32 5.058 0.330 5.651 228 HB3 SER 32 1HB SER 32 4.091 1.617 4.947 229 HG SER 32 HG SER 32 3.065 -0.883 5.925 230 H GLY 33 HN GLY 33 1.827 -0.295 4.125 231 HA2 GLY 33 2HA GLY 33 1.011 1.191 1.776 232 HA3 GLY 33 1HA GLY 33 0.365 -0.440 2.006 233 H ARG 34 HN ARG 34 -1.279 1.841 1.998 234 HA ARG 34 HA ARG 34 -2.479 1.539 4.586 235 HB2 ARG 34 2HB ARG 34 -2.581 4.002 4.991 236 HB3 ARG 34 1HB ARG 34 -0.964 3.330 5.118 237 HG2 ARG 34 2HG ARG 34 -0.497 4.129 2.834 238 HG3 ARG 34 1HG ARG 34 -2.092 4.882 2.800 239 HD2 ARG 34 2HD ARG 34 -0.395 6.515 3.364 240 HD3 ARG 34 1HD ARG 34 -1.468 6.249 4.734 241 HE ARG 34 HE ARG 34 0.439 4.603 5.396 242 HH11 ARG 34 1HH1 ARG 34 0.908 7.799 3.893 243 HH12 ARG 34 2HH1 ARG 34 2.366 8.103 4.742 244 HH21 ARG 34 1HH2 ARG 34 2.411 5.042 6.497 245 HH22 ARG 34 2HH2 ARG 34 3.228 6.535 6.239 246 H CYS 35 HN CYS 35 -4.655 2.126 4.594 247 HA CYS 35 HA CYS 35 -5.773 2.544 1.917 248 HB2 CYS 35 2HB CYS 35 -7.199 1.522 4.389 249 HB3 CYS 35 1HB CYS 35 -7.772 1.482 2.729 250 H ARG 36 HN ARG 36 -6.300 4.510 1.537 251 HA ARG 36 HA ARG 36 -6.833 6.363 3.694 252 HB2 ARG 36 2HB ARG 36 -6.570 6.698 0.725 253 HB3 ARG 36 1HB ARG 36 -7.040 8.027 1.782 254 HG2 ARG 36 2HG ARG 36 -4.458 6.483 1.979 255 HG3 ARG 36 1HG ARG 36 -4.644 8.044 1.179 256 HD2 ARG 36 2HD ARG 36 -5.384 9.028 3.297 257 HD3 ARG 36 1HD ARG 36 -5.161 7.476 4.104 258 HE ARG 36 HE ARG 36 -2.822 8.429 2.759 259 HH11 ARG 36 1HH1 ARG 36 -4.699 8.794 5.747 260 HH12 ARG 36 2HH1 ARG 36 -3.358 9.191 6.702 261 HH21 ARG 36 1HH2 ARG 36 -1.007 8.944 4.060 262 HH22 ARG 36 2HH2 ARG 36 -1.195 9.275 5.736 263 H ASP 37 HN ASP 37 -8.666 8.066 2.928 264 HA ASP 37 HA ASP 37 -11.076 6.871 3.647 265 HB2 ASP 37 2HB ASP 37 -12.138 9.013 3.197 266 HB3 ASP 37 1HB ASP 37 -10.601 9.247 4.016 267 H ASP 38 HN ASP 38 -9.724 7.152 0.511 268 HA ASP 38 HA ASP 38 -12.275 6.690 -0.817 269 HB2 ASP 38 2HB ASP 38 -9.470 6.899 -1.882 270 HB3 ASP 38 1HB ASP 38 -10.824 6.454 -2.906 271 H PHE 39 HN PHE 39 -10.747 4.772 1.058 272 HA PHE 39 HA PHE 39 -10.316 2.633 1.364 273 HB2 PHE 39 2HB PHE 39 -12.084 0.998 0.623 274 HB3 PHE 39 1HB PHE 39 -12.663 2.379 1.522 275 HD1 PHE 39 1HD PHE 39 -14.287 3.798 0.610 276 HD2 PHE 39 2HD PHE 39 -12.423 0.882 -1.832 277 HE1 PHE 39 1HE PHE 39 -15.983 4.196 -1.133 278 HE2 PHE 39 2HE PHE 39 -14.109 1.265 -3.592 279 HZ PHE 39 HZ PHE 39 -15.891 2.924 -3.241 280 H ARG 40 HN ARG 40 -8.882 3.675 -0.782 281 HA ARG 40 HA ARG 40 -8.377 1.199 -2.286 282 HB2 ARG 40 2HB ARG 40 -9.092 3.420 -3.504 283 HB3 ARG 40 1HB ARG 40 -7.445 3.931 -3.166 284 HG2 ARG 40 2HG ARG 40 -7.498 3.115 -5.365 285 HG3 ARG 40 1HG ARG 40 -6.676 1.894 -4.396 286 HD2 ARG 40 2HD ARG 40 -8.710 0.557 -4.275 287 HD3 ARG 40 1HD ARG 40 -9.601 1.795 -5.158 288 HE ARG 40 HE ARG 40 -7.322 0.842 -6.570 289 HH11 ARG 40 1HH1 ARG 40 -10.760 0.180 -5.929 290 HH12 ARG 40 2HH1 ARG 40 -10.947 -0.769 -7.330 291 HH21 ARG 40 1HH2 ARG 40 -7.628 -0.418 -8.447 292 HH22 ARG 40 2HH2 ARG 40 -9.157 -1.088 -8.838 293 H CYS 41 HN CYS 41 -5.912 1.034 -2.809 294 HA CYS 41 HA CYS 41 -4.584 1.613 -0.316 295 HB2 CYS 41 2HB CYS 41 -4.123 -0.434 -2.412 296 HB3 CYS 41 1HB CYS 41 -2.843 -0.003 -1.277 297 H TRP 42 HN TRP 42 -3.234 3.042 -0.061 298 HA TRP 42 HA TRP 42 -1.690 4.055 -2.316 299 HB2 TRP 42 2HB TRP 42 -2.644 5.252 0.256 300 HB3 TRP 42 1HB TRP 42 -1.124 5.803 -0.424 301 HD1 TRP 42 1HD TRP 42 -1.237 7.531 -2.363 302 HE1 TRP 42 1HE TRP 42 -3.141 8.794 -3.541 303 HE3 TRP 42 3HE TRP 42 -5.244 4.845 -0.621 304 HZ2 TRP 42 2HZ TRP 42 -5.938 8.682 -3.705 305 HZ3 TRP 42 3HZ TRP 42 -7.492 5.510 -1.351 306 HH2 TRP 42 2HH TRP 42 -7.813 7.395 -2.875 307 H CYS 43 HN CYS 43 0.288 3.296 -2.369 308 HA CYS 43 HA CYS 43 1.307 1.888 -0.075 309 HB2 CYS 43 2HB CYS 43 2.409 2.181 -2.868 310 HB3 CYS 43 1HB CYS 43 3.093 1.173 -1.597 311 H THR 44 HN THR 44 3.062 2.475 1.045 312 HA THR 44 HA THR 44 3.846 5.270 0.839 313 HB THR 44 HB THR 44 4.466 3.232 2.978 314 HG1 THR 44 1HG THR 44 2.115 4.215 2.223 315 HG21 THR 44 1HG2 THR 44 5.768 5.322 3.040 316 HG22 THR 44 2HG2 THR 44 4.651 5.235 4.402 317 HG23 THR 44 3HG2 THR 44 4.273 6.257 3.017 318 H LYS 45 HN LYS 45 5.767 5.669 -0.155 319 HA LYS 45 HA LYS 45 7.807 3.599 -0.020 320 HB2 LYS 45 2HB LYS 45 8.393 3.992 -2.366 321 HB3 LYS 45 1HB LYS 45 6.783 3.322 -2.157 322 HG2 LYS 45 2HG LYS 45 5.885 5.651 -2.468 323 HG3 LYS 45 1HG LYS 45 7.524 6.144 -2.901 324 HD2 LYS 45 2HD LYS 45 5.883 4.026 -4.293 325 HD3 LYS 45 1HD LYS 45 6.185 5.649 -4.907 326 HE2 LYS 45 2HE LYS 45 8.572 5.163 -5.056 327 HE3 LYS 45 1HE LYS 45 8.312 3.573 -4.348 328 HZ1 LYS 45 1HZ LYS 45 7.289 4.485 -6.990 329 HZ2 LYS 45 2HZ LYS 45 6.965 2.989 -6.275 330 HZ3 LYS 45 3HZ LYS 45 8.537 3.383 -6.685 331 H ASN 46 HN ASN 46 9.920 4.325 -0.146 332 HA ASN 46 HA ASN 46 10.299 6.925 1.014 333 HB2 ASN 46 2HB ASN 46 12.312 4.826 0.197 334 HB3 ASN 46 1HB ASN 46 12.723 6.333 0.993 335 HD21 ASN 46 1HD2 ASN 46 13.586 5.374 2.752 336 HD22 ASN 46 2HD2 ASN 46 12.659 4.509 3.923 337 H CYS 47 HN CYS 47 11.033 8.704 0.109 338 HA CYS 47 HA CYS 47 12.220 8.573 -2.537 339 HB2 CYS 47 2HB CYS 47 10.280 10.698 -1.549 340 HB3 CYS 47 1HB CYS 47 11.051 10.654 -3.128 Start of MODEL 9 1 H1 LYS 1 1HT LYS 1 13.071 12.362 2.598 2 H2 LYS 1 2HT LYS 1 12.590 11.558 1.151 3 H3 LYS 1 3HT LYS 1 12.847 10.696 2.541 4 HA LYS 1 HA LYS 1 10.984 11.613 3.630 5 HB2 LYS 1 2HB LYS 1 11.156 13.876 2.418 6 HB3 LYS 1 1HB LYS 1 10.451 13.077 1.023 7 HG2 LYS 1 2HG LYS 1 8.427 12.592 2.332 8 HG3 LYS 1 1HG LYS 1 9.141 13.402 3.722 9 HD2 LYS 1 2HD LYS 1 7.625 14.921 2.673 10 HD3 LYS 1 1HD LYS 1 9.265 15.485 2.360 11 HE2 LYS 1 2HE LYS 1 7.955 15.696 0.351 12 HE3 LYS 1 1HE LYS 1 9.150 14.429 0.117 13 HZ1 LYS 1 1HZ LYS 1 7.012 13.797 -0.744 14 HZ2 LYS 1 2HZ LYS 1 6.265 14.021 0.739 15 HZ3 LYS 1 3HZ LYS 1 7.374 12.765 0.534 16 H THR 2 HN THR 2 8.819 10.699 3.174 17 HA THR 2 HA THR 2 9.078 8.451 1.479 18 HB THR 2 HB THR 2 6.723 8.033 2.261 19 HG1 THR 2 1HG THR 2 5.731 9.507 3.387 20 HG21 THR 2 1HG2 THR 2 7.423 7.460 4.552 21 HG22 THR 2 2HG2 THR 2 8.847 8.495 4.358 22 HG23 THR 2 3HG2 THR 2 8.656 7.057 3.353 23 H CYS 3 HN CYS 3 7.803 7.989 -0.221 24 HA CYS 3 HA CYS 3 6.311 10.197 -1.472 25 HB2 CYS 3 2HB CYS 3 7.756 7.913 -2.866 26 HB3 CYS 3 1HB CYS 3 6.917 9.251 -3.645 27 H GLU 4 HN GLU 4 4.248 9.508 -2.321 28 HA GLU 4 HA GLU 4 3.543 6.751 -1.754 29 HB2 GLU 4 2HB GLU 4 3.291 8.057 0.327 30 HB3 GLU 4 1HB GLU 4 2.141 9.092 -0.497 31 HG2 GLU 4 2HG GLU 4 0.616 7.262 -0.747 32 HG3 GLU 4 1HG GLU 4 1.799 6.141 -0.063 33 H ASN 5 HN ASN 5 2.304 6.033 -3.316 34 HA ASN 5 HA ASN 5 0.482 7.829 -4.724 35 HB2 ASN 5 2HB ASN 5 2.605 7.669 -6.033 36 HB3 ASN 5 1HB ASN 5 2.448 5.922 -6.049 37 HD21 ASN 5 1HD2 ASN 5 2.438 5.883 -8.293 38 HD22 ASN 5 2HD2 ASN 5 1.101 6.401 -9.228 39 H LEU 6 HN LEU 6 -1.066 6.475 -6.027 40 HA LEU 6 HA LEU 6 -2.257 4.475 -4.461 41 HB2 LEU 6 2HB LEU 6 -2.686 5.414 -7.271 42 HB3 LEU 6 1HB LEU 6 -3.550 4.031 -6.643 43 HG LEU 6 HG LEU 6 -3.681 6.771 -5.369 44 HD11 LEU 6 1HD1 LEU 6 -5.571 5.421 -7.292 45 HD12 LEU 6 2HD1 LEU 6 -4.585 6.846 -7.649 46 HD13 LEU 6 3HD1 LEU 6 -5.869 6.933 -6.437 47 HD21 LEU 6 1HD2 LEU 6 -5.382 4.297 -5.108 48 HD22 LEU 6 2HD2 LEU 6 -5.660 5.844 -4.317 49 HD23 LEU 6 3HD2 LEU 6 -4.235 4.892 -3.904 50 H ALA 7 HN ALA 7 -2.322 2.354 -4.622 51 HA ALA 7 HA ALA 7 -0.173 0.993 -5.918 52 HB1 ALA 7 1HB ALA 7 -2.625 -0.090 -4.542 53 HB2 ALA 7 2HB ALA 7 -1.087 0.263 -3.762 54 HB3 ALA 7 3HB ALA 7 -1.189 -1.027 -4.972 55 H ASP 8 HN ASP 8 -0.179 0.272 -7.915 56 HA ASP 8 HA ASP 8 -2.671 0.308 -9.465 57 HB2 ASP 8 2HB ASP 8 -0.846 1.640 -10.352 58 HB3 ASP 8 1HB ASP 8 0.221 0.241 -10.328 59 H THR 9 HN THR 9 0.079 -1.737 -8.570 60 HA THR 9 HA THR 9 -0.608 -3.956 -10.108 61 HB THR 9 HB THR 9 0.931 -3.810 -7.509 62 HG1 THR 9 1HG THR 9 2.460 -2.879 -8.583 63 HG21 THR 9 1HG2 THR 9 2.133 -5.731 -8.421 64 HG22 THR 9 2HG2 THR 9 1.089 -5.699 -9.852 65 HG23 THR 9 3HG2 THR 9 0.405 -6.073 -8.264 66 H TYR 10 HN TYR 10 -1.442 -2.843 -6.881 67 HA TYR 10 HA TYR 10 -2.842 -5.202 -6.146 68 HB2 TYR 10 2HB TYR 10 -1.917 -3.570 -4.491 69 HB3 TYR 10 1HB TYR 10 -3.116 -2.401 -5.033 70 HD1 TYR 10 1HD TYR 10 -5.288 -2.405 -4.104 71 HD2 TYR 10 2HD TYR 10 -2.728 -5.733 -3.495 72 HE1 TYR 10 1HE TYR 10 -6.873 -3.304 -2.504 73 HE2 TYR 10 2HE TYR 10 -4.295 -6.665 -1.887 74 HH TYR 10 HH TYR 10 -6.061 -5.951 -0.452 75 H LYS 11 HN LYS 11 -4.752 -5.758 -6.834 76 HA LYS 11 HA LYS 11 -6.309 -3.743 -8.240 77 HB2 LYS 11 2HB LYS 11 -7.162 -5.623 -9.641 78 HB3 LYS 11 1HB LYS 11 -5.442 -5.309 -9.803 79 HG2 LYS 11 2HG LYS 11 -5.011 -7.201 -8.238 80 HG3 LYS 11 1HG LYS 11 -6.737 -7.546 -8.257 81 HD2 LYS 11 2HD LYS 11 -5.647 -9.017 -9.811 82 HD3 LYS 11 1HD LYS 11 -6.582 -7.830 -10.724 83 HE2 LYS 11 2HE LYS 11 -4.558 -6.545 -11.159 84 HE3 LYS 11 1HE LYS 11 -3.619 -7.668 -10.188 85 HZ1 LYS 11 1HZ LYS 11 -5.028 -8.308 -12.726 86 HZ2 LYS 11 2HZ LYS 11 -4.201 -9.422 -11.783 87 HZ3 LYS 11 3HZ LYS 11 -3.367 -8.157 -12.506 88 H GLY 12 HN GLY 12 -8.143 -3.231 -7.381 89 HA2 GLY 12 2HA GLY 12 -10.363 -4.107 -6.770 90 HA3 GLY 12 1HA GLY 12 -9.516 -5.189 -5.673 91 HA PRO 13 HA PRO 13 -10.430 -1.103 -3.522 92 HB2 PRO 13 2HB PRO 13 -12.696 -1.714 -2.169 93 HB3 PRO 13 1HB PRO 13 -12.730 -1.026 -3.794 94 HG2 PRO 13 2HG PRO 13 -13.128 -3.850 -2.926 95 HG3 PRO 13 1HG PRO 13 -13.944 -2.950 -4.213 96 HD2 PRO 13 2HD PRO 13 -11.894 -4.754 -4.618 97 HD3 PRO 13 1HD PRO 13 -12.322 -3.450 -5.741 98 H CYS 14 HN CYS 14 -9.662 -0.830 -1.467 99 HA CYS 14 HA CYS 14 -8.874 -3.271 -0.103 100 HB2 CYS 14 2HB CYS 14 -7.116 -1.666 -0.552 101 HB3 CYS 14 1HB CYS 14 -8.017 -0.411 0.293 102 H PHE 15 HN PHE 15 -10.071 -3.977 1.457 103 HA PHE 15 HA PHE 15 -11.862 -2.168 2.867 104 HB2 PHE 15 2HB PHE 15 -11.656 -5.186 3.007 105 HB3 PHE 15 1HB PHE 15 -12.916 -4.191 3.720 106 HD1 PHE 15 1HD PHE 15 -14.295 -2.736 2.094 107 HD2 PHE 15 2HD PHE 15 -11.944 -6.071 0.888 108 HE1 PHE 15 1HE PHE 15 -15.603 -2.907 0.030 109 HE2 PHE 15 2HE PHE 15 -13.253 -6.246 -1.184 110 HZ PHE 15 HZ PHE 15 -15.087 -4.662 -1.615 111 H THR 16 HN THR 16 -9.330 -4.551 3.418 112 HA THR 16 HA THR 16 -8.990 -3.571 6.164 113 HB THR 16 HB THR 16 -7.923 -6.107 4.953 114 HG1 THR 16 1HG THR 16 -10.471 -5.447 5.923 115 HG21 THR 16 1HG2 THR 16 -8.462 -5.279 7.808 116 HG22 THR 16 2HG2 THR 16 -6.878 -5.383 7.033 117 HG23 THR 16 3HG2 THR 16 -7.827 -6.844 7.300 118 H THR 17 HN THR 17 -7.397 -2.073 6.152 119 HA THR 17 HA THR 17 -5.630 -1.666 4.062 120 HB THR 17 HB THR 17 -6.250 0.138 5.657 121 HG1 THR 17 1HG THR 17 -3.424 -0.197 5.617 122 HG21 THR 17 1HG2 THR 17 -6.070 -1.094 7.760 123 HG22 THR 17 2HG2 THR 17 -5.032 0.336 7.797 124 HG23 THR 17 3HG2 THR 17 -4.332 -1.258 7.523 125 H GLY 18 HN GLY 18 -5.181 -3.631 6.931 126 HA2 GLY 18 2HA GLY 18 -2.402 -3.903 6.800 127 HA3 GLY 18 1HA GLY 18 -3.506 -5.053 7.537 128 H SER 19 HN SER 19 -4.928 -5.465 4.967 129 HA SER 19 HA SER 19 -3.324 -7.632 4.080 130 HB2 SER 19 2HB SER 19 -5.868 -6.522 2.875 131 HB3 SER 19 1HB SER 19 -5.226 -8.163 2.703 132 HG SER 19 HG SER 19 -5.329 -7.786 5.244 133 H CYS 20 HN CYS 20 -4.150 -4.428 2.848 134 HA CYS 20 HA CYS 20 -2.810 -4.840 0.338 135 HB2 CYS 20 2HB CYS 20 -4.771 -3.312 0.607 136 HB3 CYS 20 1HB CYS 20 -3.769 -2.267 1.605 137 H ASP 21 HN ASP 21 -2.123 -3.435 3.467 138 HA ASP 21 HA ASP 21 0.332 -2.191 3.012 139 HB2 ASP 21 2HB ASP 21 -0.877 -2.028 5.142 140 HB3 ASP 21 1HB ASP 21 -0.643 -3.745 5.421 141 H ASP 22 HN ASP 22 -0.473 -5.491 3.816 142 HA ASP 22 HA ASP 22 2.061 -6.660 3.830 143 HB2 ASP 22 2HB ASP 22 0.061 -7.824 4.606 144 HB3 ASP 22 1HB ASP 22 -0.595 -7.770 2.979 145 H HIS 23 HN HIS 23 -0.239 -6.232 1.166 146 HA HIS 23 HA HIS 23 1.245 -7.512 -0.833 147 HB2 HIS 23 2HB HIS 23 -1.126 -7.008 -1.151 148 HB3 HIS 23 1HB HIS 23 -0.801 -5.285 -1.071 149 HD1 HIS 23 1HD HIS 23 -0.683 -8.208 -3.447 150 HD2 HIS 23 2HD HIS 23 0.289 -4.162 -3.414 151 HE1 HIS 23 1HE HIS 23 -0.383 -7.544 -5.848 152 H CYS 24 HN CYS 24 1.030 -4.041 -0.105 153 HA CYS 24 HA CYS 24 2.900 -3.351 -2.051 154 HB2 CYS 24 2HB CYS 24 1.875 -1.825 0.320 155 HB3 CYS 24 1HB CYS 24 3.016 -1.123 -0.823 156 H LYS 25 HN LYS 25 3.462 -4.345 1.254 157 HA LYS 25 HA LYS 25 6.215 -3.486 1.182 158 HB2 LYS 25 2HB LYS 25 4.837 -5.386 3.060 159 HB3 LYS 25 1HB LYS 25 6.458 -4.740 3.283 160 HG2 LYS 25 2HG LYS 25 5.561 -2.501 3.481 161 HG3 LYS 25 1HG LYS 25 3.932 -3.113 3.187 162 HD2 LYS 25 2HD LYS 25 5.711 -3.719 5.549 163 HD3 LYS 25 1HD LYS 25 4.228 -2.767 5.552 164 HE2 LYS 25 2HE LYS 25 2.997 -4.814 4.800 165 HE3 LYS 25 1HE LYS 25 4.485 -5.727 5.029 166 HZ1 LYS 25 1HZ LYS 25 2.885 -4.304 7.021 167 HZ2 LYS 25 2HZ LYS 25 4.438 -4.926 7.371 168 HZ3 LYS 25 3HZ LYS 25 3.168 -5.968 6.965 169 H ASN 26 HN ASN 26 4.478 -6.466 0.541 170 HA ASN 26 HA ASN 26 6.991 -7.906 0.284 171 HB2 ASN 26 2HB ASN 26 4.136 -8.857 0.141 172 HB3 ASN 26 1HB ASN 26 5.500 -9.897 -0.243 173 HD21 ASN 26 1HD2 ASN 26 3.703 -8.329 2.244 174 HD22 ASN 26 2HD2 ASN 26 4.500 -9.075 3.582 175 H LYS 27 HN LYS 27 4.157 -7.445 -1.804 176 HA LYS 27 HA LYS 27 5.431 -8.488 -4.092 177 HB2 LYS 27 2HB LYS 27 3.060 -8.591 -4.021 178 HB3 LYS 27 1HB LYS 27 2.919 -6.875 -3.684 179 HG2 LYS 27 2HG LYS 27 2.251 -7.317 -5.952 180 HG3 LYS 27 1HG LYS 27 3.753 -6.393 -5.954 181 HD2 LYS 27 2HD LYS 27 4.942 -8.624 -6.196 182 HD3 LYS 27 1HD LYS 27 3.352 -9.312 -6.548 183 HE2 LYS 27 2HE LYS 27 4.440 -8.771 -8.608 184 HE3 LYS 27 1HE LYS 27 3.099 -7.654 -8.368 185 HZ1 LYS 27 1HZ LYS 27 5.957 -7.063 -7.792 186 HZ2 LYS 27 2HZ LYS 27 4.703 -5.956 -7.599 187 HZ3 LYS 27 3HZ LYS 27 5.120 -6.499 -9.128 188 H GLU 28 HN GLU 28 4.715 -5.191 -3.070 189 HA GLU 28 HA GLU 28 6.120 -4.215 -5.408 190 HB2 GLU 28 2HB GLU 28 4.561 -2.713 -3.317 191 HB3 GLU 28 1HB GLU 28 5.306 -1.984 -4.735 192 HG2 GLU 28 2HG GLU 28 3.191 -4.124 -4.813 193 HG3 GLU 28 1HG GLU 28 2.901 -2.400 -5.027 194 H HIS 29 HN HIS 29 6.901 -4.916 -2.245 195 HA HIS 29 HA HIS 29 8.770 -4.661 -0.973 196 HB2 HIS 29 2HB HIS 29 9.860 -5.373 -3.136 197 HB3 HIS 29 1HB HIS 29 10.044 -3.683 -3.566 198 HD1 HIS 29 1HD HIS 29 12.189 -2.572 -2.794 199 HD2 HIS 29 2HD HIS 29 11.433 -6.155 -0.834 200 HE1 HIS 29 1HE HIS 29 14.270 -3.081 -1.449 201 H LEU 30 HN LEU 30 6.874 -2.496 -1.168 202 HA LEU 30 HA LEU 30 8.461 -0.066 -1.049 203 HB2 LEU 30 2HB LEU 30 5.499 -0.457 -0.606 204 HB3 LEU 30 1HB LEU 30 6.319 1.080 -0.769 205 HG LEU 30 HG LEU 30 5.960 -1.002 -2.912 206 HD11 LEU 30 1HD1 LEU 30 4.593 0.681 -4.004 207 HD12 LEU 30 2HD1 LEU 30 4.814 1.760 -2.627 208 HD13 LEU 30 3HD1 LEU 30 3.947 0.236 -2.425 209 HD21 LEU 30 1HD2 LEU 30 6.991 0.633 -4.438 210 HD22 LEU 30 2HD2 LEU 30 8.115 0.067 -3.206 211 HD23 LEU 30 3HD2 LEU 30 7.387 1.664 -3.063 212 H ARG 31 HN ARG 31 7.266 1.379 0.915 213 HA ARG 31 HA ARG 31 8.538 0.263 3.221 214 HB2 ARG 31 2HB ARG 31 8.747 2.631 2.809 215 HB3 ARG 31 1HB ARG 31 7.005 2.822 2.761 216 HG2 ARG 31 2HG ARG 31 6.877 2.300 5.146 217 HG3 ARG 31 1HG ARG 31 8.631 2.093 5.192 218 HD2 ARG 31 2HD ARG 31 8.951 4.396 4.530 219 HD3 ARG 31 1HD ARG 31 7.214 4.617 4.367 220 HE ARG 31 HE ARG 31 7.124 4.113 6.798 221 HH11 ARG 31 1HH1 ARG 31 10.031 5.594 5.354 222 HH12 ARG 31 2HH1 ARG 31 10.475 6.416 6.772 223 HH21 ARG 31 1HH2 ARG 31 7.761 5.286 8.746 224 HH22 ARG 31 2HH2 ARG 31 9.154 6.252 8.739 225 H SER 32 HN SER 32 5.198 1.192 2.381 226 HA SER 32 HA SER 32 4.091 -0.945 3.844 227 HB2 SER 32 2HB SER 32 2.925 0.525 5.538 228 HB3 SER 32 1HB SER 32 4.654 0.318 5.800 229 HG SER 32 HG SER 32 3.223 2.552 5.284 230 H GLY 33 HN GLY 33 1.607 -0.463 4.052 231 HA2 GLY 33 2HA GLY 33 0.776 1.202 1.790 232 HA3 GLY 33 1HA GLY 33 0.158 -0.436 1.967 233 H ARG 34 HN ARG 34 -1.107 2.320 2.116 234 HA ARG 34 HA ARG 34 -2.643 1.592 4.420 235 HB2 ARG 34 2HB ARG 34 -2.824 4.003 5.131 236 HB3 ARG 34 1HB ARG 34 -1.311 3.197 5.475 237 HG2 ARG 34 2HG ARG 34 -0.270 4.321 3.587 238 HG3 ARG 34 1HG ARG 34 -1.805 5.119 3.213 239 HD2 ARG 34 2HD ARG 34 -1.809 6.227 5.320 240 HD3 ARG 34 1HD ARG 34 -0.381 5.343 5.856 241 HE ARG 34 HE ARG 34 0.252 6.750 3.515 242 HH11 ARG 34 1HH1 ARG 34 -0.646 7.513 6.857 243 HH12 ARG 34 2HH1 ARG 34 0.332 8.894 6.937 244 HH21 ARG 34 1HH2 ARG 34 1.516 8.543 3.611 245 HH22 ARG 34 2HH2 ARG 34 1.627 9.532 5.020 246 H CYS 35 HN CYS 35 -4.559 1.446 4.003 247 HA CYS 35 HA CYS 35 -5.618 2.498 1.539 248 HB2 CYS 35 2HB CYS 35 -6.944 0.797 3.646 249 HB3 CYS 35 1HB CYS 35 -7.471 1.041 1.981 250 H ARG 36 HN ARG 36 -6.640 4.291 1.479 251 HA ARG 36 HA ARG 36 -7.253 5.799 3.839 252 HB2 ARG 36 2HB ARG 36 -7.756 6.261 0.909 253 HB3 ARG 36 1HB ARG 36 -8.306 7.375 2.156 254 HG2 ARG 36 2HG ARG 36 -5.427 6.561 1.889 255 HG3 ARG 36 1HG ARG 36 -6.111 7.933 1.014 256 HD2 ARG 36 2HD ARG 36 -6.196 7.610 4.020 257 HD3 ARG 36 1HD ARG 36 -4.999 8.564 3.147 258 HE ARG 36 HE ARG 36 -7.246 9.589 2.208 259 HH11 ARG 36 1HH1 ARG 36 -6.452 8.867 5.597 260 HH12 ARG 36 2HH1 ARG 36 -7.235 10.252 6.207 261 HH21 ARG 36 1HH2 ARG 36 -8.330 11.489 3.092 262 HH22 ARG 36 2HH2 ARG 36 -8.341 11.741 4.769 263 H ASP 37 HN ASP 37 -9.526 6.873 3.905 264 HA ASP 37 HA ASP 37 -11.368 4.833 4.510 265 HB2 ASP 37 2HB ASP 37 -11.308 7.027 5.666 266 HB3 ASP 37 1HB ASP 37 -11.884 7.798 4.195 267 H ASP 38 HN ASP 38 -10.711 6.508 1.621 268 HA ASP 38 HA ASP 38 -13.200 5.949 0.280 269 HB2 ASP 38 2HB ASP 38 -10.509 6.808 -0.812 270 HB3 ASP 38 1HB ASP 38 -11.935 6.572 -1.809 271 H PHE 39 HN PHE 39 -11.058 3.870 1.406 272 HA PHE 39 HA PHE 39 -10.600 1.684 1.074 273 HB2 PHE 39 2HB PHE 39 -12.574 1.877 -1.229 274 HB3 PHE 39 1HB PHE 39 -11.880 0.374 -0.638 275 HD1 PHE 39 1HD PHE 39 -12.575 -0.550 1.490 276 HD2 PHE 39 2HD PHE 39 -14.290 3.042 0.007 277 HE1 PHE 39 1HE PHE 39 -14.417 -0.757 3.117 278 HE2 PHE 39 2HE PHE 39 -16.119 2.847 1.630 279 HZ PHE 39 HZ PHE 39 -16.189 0.952 3.182 280 H ARG 40 HN ARG 40 -9.252 3.908 -0.454 281 HA ARG 40 HA ARG 40 -8.078 2.315 -2.611 282 HB2 ARG 40 2HB ARG 40 -8.366 5.236 -2.252 283 HB3 ARG 40 1HB ARG 40 -6.912 4.677 -3.070 284 HG2 ARG 40 2HG ARG 40 -8.621 5.215 -4.675 285 HG3 ARG 40 1HG ARG 40 -8.284 3.480 -4.655 286 HD2 ARG 40 2HD ARG 40 -10.245 3.162 -3.195 287 HD3 ARG 40 1HD ARG 40 -10.605 4.877 -3.344 288 HE ARG 40 HE ARG 40 -10.400 3.896 -5.883 289 HH11 ARG 40 1HH1 ARG 40 -12.518 3.566 -3.063 290 HH12 ARG 40 2HH1 ARG 40 -13.831 2.942 -3.938 291 HH21 ARG 40 1HH2 ARG 40 -12.236 3.024 -7.091 292 HH22 ARG 40 2HH2 ARG 40 -13.679 2.626 -6.268 293 H CYS 41 HN CYS 41 -6.134 1.648 -2.678 294 HA CYS 41 HA CYS 41 -4.491 1.745 -0.342 295 HB2 CYS 41 2HB CYS 41 -4.234 0.417 -3.012 296 HB3 CYS 41 1HB CYS 41 -2.956 0.340 -1.819 297 H TRP 42 HN TRP 42 -3.392 3.566 0.014 298 HA TRP 42 HA TRP 42 -1.700 4.558 -2.149 299 HB2 TRP 42 2HB TRP 42 -2.970 5.823 0.204 300 HB3 TRP 42 1HB TRP 42 -1.288 6.267 -0.042 301 HD1 TRP 42 1HD TRP 42 -0.697 7.618 -2.292 302 HE1 TRP 42 1HE TRP 42 -2.129 9.132 -3.783 303 HE3 TRP 42 3HE TRP 42 -5.365 6.122 -0.764 304 HZ2 TRP 42 2HZ TRP 42 -4.854 9.646 -4.250 305 HZ3 TRP 42 3HZ TRP 42 -7.320 7.207 -1.789 306 HH2 TRP 42 2HH TRP 42 -7.063 8.922 -3.498 307 H CYS 43 HN CYS 43 0.274 3.737 -2.108 308 HA CYS 43 HA CYS 43 1.088 2.621 0.443 309 HB2 CYS 43 2HB CYS 43 1.825 1.677 -2.318 310 HB3 CYS 43 1HB CYS 43 2.476 1.009 -0.816 311 H THR 44 HN THR 44 2.707 3.248 1.445 312 HA THR 44 HA THR 44 4.106 5.593 0.645 313 HB THR 44 HB THR 44 4.499 3.882 3.093 314 HG1 THR 44 1HG THR 44 2.482 5.879 2.641 315 HG21 THR 44 1HG2 THR 44 6.050 5.756 2.780 316 HG22 THR 44 2HG2 THR 44 4.973 6.057 4.147 317 HG23 THR 44 3HG2 THR 44 4.686 6.856 2.600 318 H LYS 45 HN LYS 45 6.220 5.633 -0.055 319 HA LYS 45 HA LYS 45 7.915 3.326 0.467 320 HB2 LYS 45 2HB LYS 45 8.878 3.441 -1.785 321 HB3 LYS 45 1HB LYS 45 7.146 3.150 -1.845 322 HG2 LYS 45 2HG LYS 45 6.731 5.424 -2.509 323 HG3 LYS 45 1HG LYS 45 8.438 5.827 -2.303 324 HD2 LYS 45 2HD LYS 45 9.030 4.206 -4.041 325 HD3 LYS 45 1HD LYS 45 7.327 3.819 -4.259 326 HE2 LYS 45 2HE LYS 45 8.481 6.569 -4.636 327 HE3 LYS 45 1HE LYS 45 8.316 5.401 -5.942 328 HZ1 LYS 45 1HZ LYS 45 6.484 6.925 -5.912 329 HZ2 LYS 45 2HZ LYS 45 6.063 6.531 -4.338 330 HZ3 LYS 45 3HZ LYS 45 5.918 5.396 -5.555 331 H ASN 46 HN ASN 46 10.267 3.996 0.115 332 HA ASN 46 HA ASN 46 10.547 6.625 1.392 333 HB2 ASN 46 2HB ASN 46 12.413 4.248 1.326 334 HB3 ASN 46 1HB ASN 46 12.862 5.812 1.982 335 HD21 ASN 46 1HD2 ASN 46 12.686 3.220 3.228 336 HD22 ASN 46 2HD2 ASN 46 11.635 3.393 4.585 337 H CYS 47 HN CYS 47 11.843 8.192 0.552 338 HA CYS 47 HA CYS 47 13.217 7.576 -1.936 339 HB2 CYS 47 2HB CYS 47 11.516 10.010 -1.374 340 HB3 CYS 47 1HB CYS 47 12.472 9.741 -2.830 Start of MODEL 10 1 H1 LYS 1 1HT LYS 1 12.146 10.818 3.232 2 H2 LYS 1 2HT LYS 1 12.720 12.345 2.834 3 H3 LYS 1 3HT LYS 1 12.518 11.144 1.631 4 HA LYS 1 HA LYS 1 10.333 12.358 3.201 5 HB2 LYS 1 2HB LYS 1 11.309 13.835 1.424 6 HB3 LYS 1 1HB LYS 1 11.048 12.554 0.253 7 HG2 LYS 1 2HG LYS 1 8.615 12.717 0.669 8 HG3 LYS 1 1HG LYS 1 8.918 14.070 1.756 9 HD2 LYS 1 2HD LYS 1 9.953 15.305 -0.104 10 HD3 LYS 1 1HD LYS 1 9.592 13.956 -1.182 11 HE2 LYS 1 2HE LYS 1 7.191 14.244 -0.683 12 HE3 LYS 1 1HE LYS 1 7.588 15.638 0.318 13 HZ1 LYS 1 1HZ LYS 1 6.898 16.346 -1.851 14 HZ2 LYS 1 2HZ LYS 1 8.027 15.367 -2.596 15 HZ3 LYS 1 3HZ LYS 1 8.548 16.691 -1.697 16 H THR 2 HN THR 2 8.262 11.361 2.687 17 HA THR 2 HA THR 2 8.668 8.775 1.471 18 HB THR 2 HB THR 2 6.337 8.361 2.509 19 HG1 THR 2 1HG THR 2 5.595 10.029 3.518 20 HG21 THR 2 1HG2 THR 2 7.391 7.685 4.638 21 HG22 THR 2 2HG2 THR 2 8.803 8.665 4.234 22 HG23 THR 2 3HG2 THR 2 8.388 7.265 3.244 23 H CYS 3 HN CYS 3 7.763 8.242 -0.312 24 HA CYS 3 HA CYS 3 5.979 10.134 -1.663 25 HB2 CYS 3 2HB CYS 3 7.438 7.702 -2.744 26 HB3 CYS 3 1HB CYS 3 6.533 8.869 -3.695 27 H GLU 4 HN GLU 4 3.960 9.292 -2.432 28 HA GLU 4 HA GLU 4 3.215 6.677 -1.457 29 HB2 GLU 4 2HB GLU 4 3.057 8.269 0.456 30 HB3 GLU 4 1HB GLU 4 1.905 9.209 -0.463 31 HG2 GLU 4 2HG GLU 4 0.324 7.430 -0.391 32 HG3 GLU 4 1HG GLU 4 1.501 6.358 0.385 33 H ASN 5 HN ASN 5 2.128 5.851 -3.077 34 HA ASN 5 HA ASN 5 0.335 7.549 -4.652 35 HB2 ASN 5 2HB ASN 5 1.133 6.479 -6.754 36 HB3 ASN 5 1HB ASN 5 2.362 7.464 -5.974 37 HD21 ASN 5 1HD2 ASN 5 1.398 4.190 -6.812 38 HD22 ASN 5 2HD2 ASN 5 2.931 3.484 -6.475 39 H LEU 6 HN LEU 6 -1.108 6.248 -6.052 40 HA LEU 6 HA LEU 6 -2.321 4.241 -4.474 41 HB2 LEU 6 2HB LEU 6 -2.947 5.228 -7.240 42 HB3 LEU 6 1HB LEU 6 -3.856 3.972 -6.438 43 HG LEU 6 HG LEU 6 -3.586 6.814 -5.453 44 HD11 LEU 6 1HD1 LEU 6 -4.989 6.611 -7.449 45 HD12 LEU 6 2HD1 LEU 6 -5.949 6.939 -5.991 46 HD13 LEU 6 3HD1 LEU 6 -5.883 5.308 -6.658 47 HD21 LEU 6 1HD2 LEU 6 -5.316 6.130 -3.875 48 HD22 LEU 6 2HD2 LEU 6 -3.805 5.274 -3.626 49 HD23 LEU 6 3HD2 LEU 6 -5.153 4.465 -4.433 50 H ALA 7 HN ALA 7 -2.449 2.218 -4.656 51 HA ALA 7 HA ALA 7 -0.498 0.846 -6.258 52 HB1 ALA 7 1HB ALA 7 -2.500 -0.178 -4.267 53 HB2 ALA 7 2HB ALA 7 -0.845 0.291 -3.905 54 HB3 ALA 7 3HB ALA 7 -1.159 -1.106 -4.953 55 H ASP 8 HN ASP 8 -1.104 0.672 -8.311 56 HA ASP 8 HA ASP 8 -3.826 0.098 -9.124 57 HB2 ASP 8 2HB ASP 8 -2.943 0.060 -11.419 58 HB3 ASP 8 1HB ASP 8 -2.360 1.487 -10.572 59 H THR 9 HN THR 9 -1.020 -1.601 -8.249 60 HA THR 9 HA THR 9 -1.541 -4.060 -9.514 61 HB THR 9 HB THR 9 0.096 -3.512 -7.038 62 HG1 THR 9 1HG THR 9 0.719 -3.128 -9.789 63 HG21 THR 9 1HG2 THR 9 1.512 -5.251 -7.989 64 HG22 THR 9 2HG2 THR 9 0.421 -5.386 -9.375 65 HG23 THR 9 3HG2 THR 9 -0.136 -5.844 -7.761 66 H TYR 10 HN TYR 10 -2.759 -2.419 -6.743 67 HA TYR 10 HA TYR 10 -3.548 -4.805 -5.343 68 HB2 TYR 10 2HB TYR 10 -2.848 -2.775 -4.097 69 HB3 TYR 10 1HB TYR 10 -4.213 -1.904 -4.785 70 HD1 TYR 10 1HD TYR 10 -6.402 -2.152 -3.888 71 HD2 TYR 10 2HD TYR 10 -3.239 -4.611 -2.485 72 HE1 TYR 10 1HE TYR 10 -7.808 -2.878 -2.054 73 HE2 TYR 10 2HE TYR 10 -4.636 -5.360 -0.627 74 HH TYR 10 HH TYR 10 -6.661 -4.499 0.643 75 H LYS 11 HN LYS 11 -5.333 -5.823 -5.715 76 HA LYS 11 HA LYS 11 -7.268 -4.647 -7.556 77 HB2 LYS 11 2HB LYS 11 -6.722 -7.532 -6.852 78 HB3 LYS 11 1HB LYS 11 -7.835 -6.968 -8.096 79 HG2 LYS 11 2HG LYS 11 -6.063 -6.083 -9.411 80 HG3 LYS 11 1HG LYS 11 -4.905 -6.304 -8.107 81 HD2 LYS 11 2HD LYS 11 -5.181 -8.747 -8.321 82 HD3 LYS 11 1HD LYS 11 -6.284 -8.480 -9.676 83 HE2 LYS 11 2HE LYS 11 -4.547 -7.400 -10.945 84 HE3 LYS 11 1HE LYS 11 -3.448 -7.470 -9.579 85 HZ1 LYS 11 1HZ LYS 11 -2.983 -9.206 -11.205 86 HZ2 LYS 11 2HZ LYS 11 -4.522 -9.860 -10.993 87 HZ3 LYS 11 3HZ LYS 11 -3.422 -9.844 -9.720 88 H GLY 12 HN GLY 12 -8.936 -3.793 -6.574 89 HA2 GLY 12 2HA GLY 12 -11.099 -4.328 -5.625 90 HA3 GLY 12 1HA GLY 12 -10.257 -5.297 -4.418 91 HA PRO 13 HA PRO 13 -10.593 -0.920 -2.748 92 HB2 PRO 13 2HB PRO 13 -12.909 -1.626 -1.164 93 HB3 PRO 13 1HB PRO 13 -12.787 -0.374 -2.401 94 HG2 PRO 13 2HG PRO 13 -14.310 -2.631 -2.682 95 HG3 PRO 13 1HG PRO 13 -13.615 -1.733 -4.041 96 HD2 PRO 13 2HD PRO 13 -12.623 -4.212 -2.704 97 HD3 PRO 13 1HD PRO 13 -12.704 -3.834 -4.442 98 H CYS 14 HN CYS 14 -9.692 -0.540 -0.731 99 HA CYS 14 HA CYS 14 -9.003 -2.948 0.701 100 HB2 CYS 14 2HB CYS 14 -7.208 -1.351 0.247 101 HB3 CYS 14 1HB CYS 14 -8.059 -0.122 1.184 102 H PHE 15 HN PHE 15 -9.988 -3.643 2.389 103 HA PHE 15 HA PHE 15 -11.626 -1.770 3.910 104 HB2 PHE 15 2HB PHE 15 -11.813 -4.777 3.665 105 HB3 PHE 15 1HB PHE 15 -12.786 -3.827 4.787 106 HD1 PHE 15 1HD PHE 15 -12.282 -4.793 1.308 107 HD2 PHE 15 2HD PHE 15 -14.504 -2.304 3.951 108 HE1 PHE 15 1HE PHE 15 -13.921 -4.369 -0.472 109 HE2 PHE 15 2HE PHE 15 -16.146 -1.879 2.179 110 HZ PHE 15 HZ PHE 15 -15.858 -2.909 -0.040 111 H THR 16 HN THR 16 -9.248 -4.333 4.153 112 HA THR 16 HA THR 16 -8.701 -3.566 6.923 113 HB THR 16 HB THR 16 -7.994 -6.116 5.463 114 HG1 THR 16 1HG THR 16 -10.145 -6.287 5.653 115 HG21 THR 16 1HG2 THR 16 -6.597 -5.603 7.412 116 HG22 THR 16 2HG2 THR 16 -7.624 -7.000 7.725 117 HG23 THR 16 3HG2 THR 16 -8.040 -5.428 8.411 118 H THR 17 HN THR 17 -6.840 -2.425 7.159 119 HA THR 17 HA THR 17 -5.204 -1.630 5.085 120 HB THR 17 HB THR 17 -4.473 -1.731 8.020 121 HG1 THR 17 1HG THR 17 -5.350 0.645 6.956 122 HG21 THR 17 1HG2 THR 17 -2.575 -1.201 6.558 123 HG22 THR 17 2HG2 THR 17 -3.065 0.225 7.475 124 HG23 THR 17 3HG2 THR 17 -3.521 0.067 5.780 125 H GLY 18 HN GLY 18 -4.764 -4.296 7.384 126 HA2 GLY 18 2HA GLY 18 -2.143 -5.004 6.913 127 HA3 GLY 18 1HA GLY 18 -3.409 -6.127 7.370 128 H SER 19 HN SER 19 -4.981 -5.833 4.950 129 HA SER 19 HA SER 19 -3.798 -7.817 3.358 130 HB2 SER 19 2HB SER 19 -5.975 -5.908 2.543 131 HB3 SER 19 1HB SER 19 -5.764 -7.592 2.059 132 HG SER 19 HG SER 19 -6.500 -8.269 3.970 133 H CYS 20 HN CYS 20 -3.898 -4.328 3.206 134 HA CYS 20 HA CYS 20 -2.859 -4.185 0.501 135 HB2 CYS 20 2HB CYS 20 -4.603 -2.661 1.354 136 HB3 CYS 20 1HB CYS 20 -3.454 -2.046 2.531 137 H ASP 21 HN ASP 21 -1.934 -3.540 3.804 138 HA ASP 21 HA ASP 21 0.574 -2.410 3.436 139 HB2 ASP 21 2HB ASP 21 -0.648 -2.425 5.568 140 HB3 ASP 21 1HB ASP 21 -0.440 -4.166 5.677 141 H ASP 22 HN ASP 22 -0.425 -5.765 3.809 142 HA ASP 22 HA ASP 22 2.113 -6.984 3.701 143 HB2 ASP 22 2HB ASP 22 -0.062 -8.070 4.384 144 HB3 ASP 22 1HB ASP 22 -0.502 -8.115 2.684 145 H HIS 23 HN HIS 23 -0.197 -6.061 1.216 146 HA HIS 23 HA HIS 23 1.034 -7.293 -0.993 147 HB2 HIS 23 2HB HIS 23 -1.307 -6.533 -1.047 148 HB3 HIS 23 1HB HIS 23 -0.783 -4.866 -0.894 149 HD1 HIS 23 1HD HIS 23 -1.284 -7.579 -3.422 150 HD2 HIS 23 2HD HIS 23 0.324 -3.745 -3.243 151 HE1 HIS 23 1HE HIS 23 -0.975 -6.830 -5.806 152 H CYS 24 HN CYS 24 1.135 -3.846 -0.071 153 HA CYS 24 HA CYS 24 3.048 -3.433 -2.088 154 HB2 CYS 24 2HB CYS 24 1.927 -1.586 -0.035 155 HB3 CYS 24 1HB CYS 24 3.252 -1.073 -1.078 156 H LYS 25 HN LYS 25 3.520 -4.303 1.208 157 HA LYS 25 HA LYS 25 6.266 -3.415 1.148 158 HB2 LYS 25 2HB LYS 25 4.906 -5.337 3.006 159 HB3 LYS 25 1HB LYS 25 6.540 -4.731 3.221 160 HG2 LYS 25 2HG LYS 25 5.639 -2.460 3.461 161 HG3 LYS 25 1HG LYS 25 4.006 -3.106 3.278 162 HD2 LYS 25 2HD LYS 25 5.969 -3.672 5.504 163 HD3 LYS 25 1HD LYS 25 4.422 -2.830 5.625 164 HE2 LYS 25 2HE LYS 25 3.308 -4.940 4.874 165 HE3 LYS 25 1HE LYS 25 4.886 -5.717 4.972 166 HZ1 LYS 25 1HZ LYS 25 3.309 -4.534 7.154 167 HZ2 LYS 25 2HZ LYS 25 4.899 -5.066 7.374 168 HZ3 LYS 25 3HZ LYS 25 3.683 -6.161 6.966 169 H ASN 26 HN ASN 26 4.542 -6.440 0.626 170 HA ASN 26 HA ASN 26 7.064 -7.845 0.367 171 HB2 ASN 26 2HB ASN 26 4.219 -8.838 0.329 172 HB3 ASN 26 1HB ASN 26 5.628 -9.877 0.131 173 HD21 ASN 26 1HD2 ASN 26 3.523 -9.650 2.252 174 HD22 ASN 26 2HD2 ASN 26 4.404 -9.520 3.721 175 H LYS 27 HN LYS 27 4.231 -7.223 -1.697 176 HA LYS 27 HA LYS 27 5.415 -8.596 -3.936 177 HB2 LYS 27 2HB LYS 27 3.075 -6.677 -3.876 178 HB3 LYS 27 1HB LYS 27 3.507 -7.734 -5.206 179 HG2 LYS 27 2HG LYS 27 2.625 -8.648 -2.477 180 HG3 LYS 27 1HG LYS 27 1.595 -8.551 -3.904 181 HD2 LYS 27 2HD LYS 27 3.064 -10.165 -5.041 182 HD3 LYS 27 1HD LYS 27 4.040 -10.289 -3.574 183 HE2 LYS 27 2HE LYS 27 2.092 -11.089 -2.342 184 HE3 LYS 27 1HE LYS 27 1.111 -10.942 -3.797 185 HZ1 LYS 27 1HZ LYS 27 2.454 -12.628 -4.848 186 HZ2 LYS 27 2HZ LYS 27 1.860 -13.220 -3.377 187 HZ3 LYS 27 3HZ LYS 27 3.457 -12.730 -3.511 188 H GLU 28 HN GLU 28 4.725 -5.236 -3.135 189 HA GLU 28 HA GLU 28 6.160 -4.320 -5.477 190 HB2 GLU 28 2HB GLU 28 4.692 -2.791 -3.338 191 HB3 GLU 28 1HB GLU 28 5.468 -2.055 -4.734 192 HG2 GLU 28 2HG GLU 28 3.217 -4.050 -4.828 193 HG3 GLU 28 1HG GLU 28 3.079 -2.311 -5.097 194 H HIS 29 HN HIS 29 6.911 -4.945 -2.276 195 HA HIS 29 HA HIS 29 8.688 -4.637 -0.942 196 HB2 HIS 29 2HB HIS 29 9.849 -5.602 -2.989 197 HB3 HIS 29 1HB HIS 29 10.238 -3.955 -3.467 198 HD1 HIS 29 1HD HIS 29 12.551 -3.235 -2.737 199 HD2 HIS 29 2HD HIS 29 10.923 -6.144 -0.257 200 HE1 HIS 29 1HE HIS 29 14.302 -3.730 -1.012 201 H LEU 30 HN LEU 30 6.981 -2.496 -1.132 202 HA LEU 30 HA LEU 30 8.712 -0.149 -1.006 203 HB2 LEU 30 2HB LEU 30 5.700 -0.350 -0.850 204 HB3 LEU 30 1HB LEU 30 6.620 1.139 -0.881 205 HG LEU 30 HG LEU 30 6.336 -0.859 -3.116 206 HD11 LEU 30 1HD1 LEU 30 4.391 0.533 -2.823 207 HD12 LEU 30 2HD1 LEU 30 5.251 0.985 -4.295 208 HD13 LEU 30 3HD1 LEU 30 5.392 1.984 -2.849 209 HD21 LEU 30 1HD2 LEU 30 7.996 1.670 -3.023 210 HD22 LEU 30 2HD2 LEU 30 7.665 0.714 -4.465 211 HD23 LEU 30 3HD2 LEU 30 8.598 0.017 -3.146 212 H ARG 31 HN ARG 31 7.533 1.381 0.872 213 HA ARG 31 HA ARG 31 8.571 0.197 3.224 214 HB2 ARG 31 2HB ARG 31 8.844 2.573 2.889 215 HB3 ARG 31 1HB ARG 31 7.101 2.803 2.810 216 HG2 ARG 31 2HG ARG 31 6.893 2.134 5.139 217 HG3 ARG 31 1HG ARG 31 8.629 1.856 5.217 218 HD2 ARG 31 2HD ARG 31 9.026 4.232 4.776 219 HD3 ARG 31 1HD ARG 31 7.286 4.501 4.670 220 HE ARG 31 HE ARG 31 7.514 3.386 7.069 221 HH11 ARG 31 1HH1 ARG 31 9.494 5.985 5.691 222 HH12 ARG 31 2HH1 ARG 31 9.612 6.845 7.160 223 HH21 ARG 31 1HH2 ARG 31 7.723 4.524 9.052 224 HH22 ARG 31 2HH2 ARG 31 8.583 5.995 9.125 225 H SER 32 HN SER 32 5.258 1.241 2.366 226 HA SER 32 HA SER 32 4.123 -0.886 3.955 227 HB2 SER 32 2HB SER 32 3.656 2.010 4.774 228 HB3 SER 32 1HB SER 32 2.879 0.594 5.475 229 HG SER 32 HG SER 32 5.462 0.178 5.578 230 H GLY 33 HN GLY 33 1.690 -0.764 3.789 231 HA2 GLY 33 2HA GLY 33 0.783 0.809 1.478 232 HA3 GLY 33 1HA GLY 33 0.298 -0.872 1.724 233 H ARG 34 HN ARG 34 -0.842 2.157 2.076 234 HA ARG 34 HA ARG 34 -2.330 1.381 4.450 235 HB2 ARG 34 2HB ARG 34 -2.451 3.818 5.039 236 HB3 ARG 34 1HB ARG 34 -0.880 3.057 5.235 237 HG2 ARG 34 2HG ARG 34 -0.174 4.026 3.104 238 HG3 ARG 34 1HG ARG 34 -1.734 4.841 2.963 239 HD2 ARG 34 2HD ARG 34 0.010 6.324 3.841 240 HD3 ARG 34 1HD ARG 34 -1.289 6.077 5.008 241 HE ARG 34 HE ARG 34 0.262 4.330 5.983 242 HH11 ARG 34 1HH1 ARG 34 1.561 7.170 4.307 243 HH12 ARG 34 2HH1 ARG 34 2.938 7.263 5.312 244 HH21 ARG 34 1HH2 ARG 34 2.131 4.439 7.248 245 HH22 ARG 34 2HH2 ARG 34 3.310 5.649 6.982 246 H CYS 35 HN CYS 35 -4.413 1.963 4.590 247 HA CYS 35 HA CYS 35 -5.660 2.463 1.992 248 HB2 CYS 35 2HB CYS 35 -6.839 1.147 4.435 249 HB3 CYS 35 1HB CYS 35 -7.482 1.136 2.791 250 H ARG 36 HN ARG 36 -6.884 4.168 1.787 251 HA ARG 36 HA ARG 36 -7.369 5.796 4.170 252 HB2 ARG 36 2HB ARG 36 -7.211 6.505 1.257 253 HB3 ARG 36 1HB ARG 36 -7.829 7.628 2.467 254 HG2 ARG 36 2HG ARG 36 -5.045 6.450 2.357 255 HG3 ARG 36 1HG ARG 36 -5.499 8.109 1.954 256 HD2 ARG 36 2HD ARG 36 -5.666 6.785 4.672 257 HD3 ARG 36 1HD ARG 36 -4.569 8.070 4.183 258 HE ARG 36 HE ARG 36 -6.691 9.373 3.756 259 HH11 ARG 36 1HH1 ARG 36 -6.316 7.062 6.428 260 HH12 ARG 36 2HH1 ARG 36 -7.546 7.760 7.374 261 HH21 ARG 36 1HH2 ARG 36 -8.363 10.309 5.063 262 HH22 ARG 36 2HH2 ARG 36 -8.748 9.660 6.587 263 H ASP 37 HN ASP 37 -9.461 7.219 3.832 264 HA ASP 37 HA ASP 37 -11.589 5.374 4.064 265 HB2 ASP 37 2HB ASP 37 -13.006 7.213 4.560 266 HB3 ASP 37 1HB ASP 37 -11.432 7.623 5.225 267 H ASP 38 HN ASP 38 -10.224 6.828 1.460 268 HA ASP 38 HA ASP 38 -12.354 7.047 -0.434 269 HB2 ASP 38 2HB ASP 38 -10.089 8.156 -0.542 270 HB3 ASP 38 1HB ASP 38 -9.407 6.579 -0.897 271 H PHE 39 HN PHE 39 -10.782 4.432 1.030 272 HA PHE 39 HA PHE 39 -10.846 2.215 0.895 273 HB2 PHE 39 2HB PHE 39 -12.652 2.602 -1.507 274 HB3 PHE 39 1HB PHE 39 -12.198 1.028 -0.876 275 HD1 PHE 39 1HD PHE 39 -13.154 0.193 1.173 276 HD2 PHE 39 2HD PHE 39 -14.187 4.048 -0.301 277 HE1 PHE 39 1HE PHE 39 -15.084 0.259 2.694 278 HE2 PHE 39 2HE PHE 39 -16.114 4.120 1.219 279 HZ PHE 39 HZ PHE 39 -16.567 2.229 2.717 280 H ARG 40 HN ARG 40 -9.300 4.144 -0.935 281 HA ARG 40 HA ARG 40 -8.192 2.190 -2.786 282 HB2 ARG 40 2HB ARG 40 -8.601 4.971 -2.892 283 HB3 ARG 40 1HB ARG 40 -6.863 4.718 -2.882 284 HG2 ARG 40 2HG ARG 40 -7.636 4.811 -5.149 285 HG3 ARG 40 1HG ARG 40 -7.116 3.165 -4.783 286 HD2 ARG 40 2HD ARG 40 -9.209 3.178 -6.052 287 HD3 ARG 40 1HD ARG 40 -9.447 2.510 -4.436 288 HE ARG 40 HE ARG 40 -10.009 5.194 -4.209 289 HH11 ARG 40 1HH1 ARG 40 -11.342 2.479 -6.029 290 HH12 ARG 40 2HH1 ARG 40 -12.903 3.150 -6.102 291 HH21 ARG 40 1HH2 ARG 40 -12.051 6.080 -4.306 292 HH22 ARG 40 2HH2 ARG 40 -13.325 5.297 -5.106 293 H CYS 41 HN CYS 41 -6.021 1.754 -2.884 294 HA CYS 41 HA CYS 41 -4.656 1.849 -0.344 295 HB2 CYS 41 2HB CYS 41 -4.502 0.164 -2.759 296 HB3 CYS 41 1HB CYS 41 -3.040 0.340 -1.801 297 H TRP 42 HN TRP 42 -3.323 3.379 0.055 298 HA TRP 42 HA TRP 42 -1.717 4.520 -2.096 299 HB2 TRP 42 2HB TRP 42 -2.808 5.590 0.456 300 HB3 TRP 42 1HB TRP 42 -1.175 6.085 0.057 301 HD1 TRP 42 1HD TRP 42 -0.869 7.692 -2.064 302 HE1 TRP 42 1HE TRP 42 -2.475 9.251 -3.276 303 HE3 TRP 42 3HE TRP 42 -5.284 5.810 -0.306 304 HZ2 TRP 42 2HZ TRP 42 -5.274 9.668 -3.458 305 HZ3 TRP 42 3HZ TRP 42 -7.382 6.864 -1.044 306 HH2 TRP 42 2HH TRP 42 -7.372 8.747 -2.588 307 H CYS 43 HN CYS 43 0.215 3.689 -2.197 308 HA CYS 43 HA CYS 43 1.214 2.373 0.184 309 HB2 CYS 43 2HB CYS 43 1.959 1.942 -2.705 310 HB3 CYS 43 1HB CYS 43 2.637 1.063 -1.329 311 H THR 44 HN THR 44 2.877 3.016 1.170 312 HA THR 44 HA THR 44 4.066 5.522 0.350 313 HB THR 44 HB THR 44 4.354 4.073 2.970 314 HG1 THR 44 1HG THR 44 2.331 6.024 2.557 315 HG21 THR 44 1HG2 THR 44 4.589 6.373 3.829 316 HG22 THR 44 2HG2 THR 44 4.374 7.001 2.195 317 HG23 THR 44 3HG2 THR 44 5.795 6.030 2.588 318 H LYS 45 HN LYS 45 6.155 5.638 -0.159 319 HA LYS 45 HA LYS 45 7.944 3.419 0.460 320 HB2 LYS 45 2HB LYS 45 8.969 3.638 -1.776 321 HB3 LYS 45 1HB LYS 45 7.281 3.153 -1.864 322 HG2 LYS 45 2HG LYS 45 6.658 5.465 -2.412 323 HG3 LYS 45 1HG LYS 45 8.363 5.911 -2.349 324 HD2 LYS 45 2HD LYS 45 7.179 3.876 -4.242 325 HD3 LYS 45 1HD LYS 45 7.531 5.550 -4.661 326 HE2 LYS 45 2HE LYS 45 9.922 5.131 -4.106 327 HE3 LYS 45 1HE LYS 45 9.518 3.440 -3.813 328 HZ1 LYS 45 1HZ LYS 45 9.173 4.874 -6.377 329 HZ2 LYS 45 2HZ LYS 45 8.779 3.271 -6.117 330 HZ3 LYS 45 3HZ LYS 45 10.393 3.760 -6.047 331 H ASN 46 HN ASN 46 10.186 4.114 0.524 332 HA ASN 46 HA ASN 46 10.294 6.842 1.538 333 HB2 ASN 46 2HB ASN 46 12.406 4.674 1.686 334 HB3 ASN 46 1HB ASN 46 12.559 6.270 2.401 335 HD21 ASN 46 1HD2 ASN 46 11.395 3.078 2.807 336 HD22 ASN 46 2HD2 ASN 46 10.701 3.301 4.362 337 H CYS 47 HN CYS 47 11.525 8.455 0.719 338 HA CYS 47 HA CYS 47 13.014 7.941 -1.728 339 HB2 CYS 47 2HB CYS 47 10.978 10.145 -1.322 340 HB3 CYS 47 1HB CYS 47 11.987 9.912 -2.743 Start of MODEL 11 1 H1 LYS 1 1HT LYS 1 13.451 11.319 1.729 2 H2 LYS 1 2HT LYS 1 12.782 10.354 0.495 3 H3 LYS 1 3HT LYS 1 13.149 9.671 1.983 4 HA LYS 1 HA LYS 1 11.437 10.979 3.051 5 HB2 LYS 1 2HB LYS 1 11.588 12.854 1.375 6 HB3 LYS 1 1HB LYS 1 10.856 11.803 0.177 7 HG2 LYS 1 2HG LYS 1 8.841 11.679 1.710 8 HG3 LYS 1 1HG LYS 1 9.586 12.970 2.649 9 HD2 LYS 1 2HD LYS 1 8.831 13.098 -0.278 10 HD3 LYS 1 1HD LYS 1 7.959 13.860 1.047 11 HE2 LYS 1 2HE LYS 1 9.874 15.286 1.514 12 HE3 LYS 1 1HE LYS 1 10.809 14.471 0.261 13 HZ1 LYS 1 1HZ LYS 1 9.189 15.263 -1.371 14 HZ2 LYS 1 2HZ LYS 1 9.954 16.525 -0.592 15 HZ3 LYS 1 3HZ LYS 1 8.376 16.131 -0.180 16 H THR 2 HN THR 2 9.123 10.069 2.880 17 HA THR 2 HA THR 2 9.053 8.024 0.867 18 HB THR 2 HB THR 2 7.322 6.871 2.381 19 HG1 THR 2 1HG THR 2 7.440 8.751 3.942 20 HG21 THR 2 1HG2 THR 2 10.248 6.884 3.090 21 HG22 THR 2 2HG2 THR 2 9.449 5.889 1.867 22 HG23 THR 2 3HG2 THR 2 9.099 5.638 3.573 23 H CYS 3 HN CYS 3 7.608 8.080 -0.535 24 HA CYS 3 HA CYS 3 5.617 10.222 -0.407 25 HB2 CYS 3 2HB CYS 3 6.976 8.912 -2.783 26 HB3 CYS 3 1HB CYS 3 5.722 10.137 -2.905 27 H GLU 4 HN GLU 4 3.561 9.583 -0.346 28 HA GLU 4 HA GLU 4 2.993 6.747 -0.710 29 HB2 GLU 4 2HB GLU 4 2.392 7.893 1.422 30 HB3 GLU 4 1HB GLU 4 1.313 8.930 0.496 31 HG2 GLU 4 2HG GLU 4 0.020 7.059 -0.170 32 HG3 GLU 4 1HG GLU 4 1.086 5.948 0.695 33 H ASN 5 HN ASN 5 2.086 6.074 -2.487 34 HA ASN 5 HA ASN 5 0.398 7.912 -4.022 35 HB2 ASN 5 2HB ASN 5 2.624 6.215 -5.168 36 HB3 ASN 5 1HB ASN 5 1.390 6.999 -6.131 37 HD21 ASN 5 1HD2 ASN 5 1.452 9.459 -4.432 38 HD22 ASN 5 2HD2 ASN 5 2.893 10.260 -4.908 39 H LEU 6 HN LEU 6 -0.884 6.720 -5.632 40 HA LEU 6 HA LEU 6 -2.249 4.637 -4.416 41 HB2 LEU 6 2HB LEU 6 -2.365 5.860 -7.107 42 HB3 LEU 6 1HB LEU 6 -3.236 4.369 -6.810 43 HG LEU 6 HG LEU 6 -3.614 6.902 -5.202 44 HD11 LEU 6 1HD1 LEU 6 -4.416 7.138 -7.533 45 HD12 LEU 6 2HD1 LEU 6 -5.706 7.062 -6.311 46 HD13 LEU 6 3HD1 LEU 6 -5.354 5.643 -7.294 47 HD21 LEU 6 1HD2 LEU 6 -4.120 4.906 -3.952 48 HD22 LEU 6 2HD2 LEU 6 -5.068 4.291 -5.300 49 HD23 LEU 6 3HD2 LEU 6 -5.606 5.724 -4.428 50 H ALA 7 HN ALA 7 -2.414 2.591 -4.631 51 HA ALA 7 HA ALA 7 -0.190 1.105 -5.644 52 HB1 ALA 7 1HB ALA 7 -1.434 -0.826 -4.759 53 HB2 ALA 7 2HB ALA 7 -2.802 0.232 -4.420 54 HB3 ALA 7 3HB ALA 7 -1.277 0.464 -3.567 55 H ASP 8 HN ASP 8 -0.058 0.419 -7.641 56 HA ASP 8 HA ASP 8 -2.443 0.339 -9.324 57 HB2 ASP 8 2HB ASP 8 -0.539 1.540 -10.239 58 HB3 ASP 8 1HB ASP 8 0.491 0.134 -10.010 59 H THR 9 HN THR 9 0.152 -1.717 -8.096 60 HA THR 9 HA THR 9 -0.598 -3.974 -9.575 61 HB THR 9 HB THR 9 1.061 -3.881 -7.066 62 HG1 THR 9 1HG THR 9 2.710 -3.132 -8.270 63 HG21 THR 9 1HG2 THR 9 2.292 -5.652 -8.203 64 HG22 THR 9 2HG2 THR 9 1.235 -5.479 -9.609 65 HG23 THR 9 3HG2 THR 9 0.579 -6.075 -8.078 66 H TYR 10 HN TYR 10 -1.471 -2.691 -6.397 67 HA TYR 10 HA TYR 10 -2.624 -5.126 -5.435 68 HB2 TYR 10 2HB TYR 10 -1.856 -3.292 -3.906 69 HB3 TYR 10 1HB TYR 10 -3.176 -2.293 -4.497 70 HD1 TYR 10 1HD TYR 10 -2.303 -5.230 -2.479 71 HD2 TYR 10 2HD TYR 10 -5.472 -2.687 -3.740 72 HE1 TYR 10 1HE TYR 10 -3.751 -6.193 -0.759 73 HE2 TYR 10 2HE TYR 10 -6.924 -3.633 -2.025 74 HH TYR 10 HH TYR 10 -7.057 -5.806 -0.769 75 H LYS 11 HN LYS 11 -4.581 -5.927 -5.852 76 HA LYS 11 HA LYS 11 -6.357 -4.248 -7.459 77 HB2 LYS 11 2HB LYS 11 -6.252 -7.260 -7.332 78 HB3 LYS 11 1HB LYS 11 -7.239 -6.293 -8.418 79 HG2 LYS 11 2HG LYS 11 -4.228 -6.456 -8.413 80 HG3 LYS 11 1HG LYS 11 -5.314 -7.189 -9.593 81 HD2 LYS 11 2HD LYS 11 -6.057 -4.987 -10.304 82 HD3 LYS 11 1HD LYS 11 -5.052 -4.228 -9.065 83 HE2 LYS 11 2HE LYS 11 -3.064 -5.131 -10.135 84 HE3 LYS 11 1HE LYS 11 -4.074 -5.893 -11.363 85 HZ1 LYS 11 1HZ LYS 11 -4.828 -3.671 -12.024 86 HZ2 LYS 11 2HZ LYS 11 -3.151 -3.791 -12.162 87 HZ3 LYS 11 3HZ LYS 11 -3.835 -2.974 -10.861 88 H GLY 12 HN GLY 12 -8.518 -4.186 -7.020 89 HA2 GLY 12 2HA GLY 12 -10.456 -4.538 -5.836 90 HA3 GLY 12 1HA GLY 12 -9.581 -5.590 -4.733 91 HA PRO 13 HA PRO 13 -9.972 -1.243 -2.856 92 HB2 PRO 13 2HB PRO 13 -12.269 -2.206 -1.311 93 HB3 PRO 13 1HB PRO 13 -12.128 -0.747 -2.285 94 HG2 PRO 13 2HG PRO 13 -13.683 -2.819 -3.046 95 HG3 PRO 13 1HG PRO 13 -12.841 -1.785 -4.215 96 HD2 PRO 13 2HD PRO 13 -12.102 -4.501 -3.197 97 HD3 PRO 13 1HD PRO 13 -12.054 -3.858 -4.855 98 H CYS 14 HN CYS 14 -9.676 -0.851 -0.551 99 HA CYS 14 HA CYS 14 -8.350 -3.090 0.692 100 HB2 CYS 14 2HB CYS 14 -7.147 -1.003 0.710 101 HB3 CYS 14 1HB CYS 14 -8.520 -0.166 1.427 102 H PHE 15 HN PHE 15 -9.814 -4.424 1.520 103 HA PHE 15 HA PHE 15 -11.958 -3.438 3.219 104 HB2 PHE 15 2HB PHE 15 -11.128 -6.287 2.581 105 HB3 PHE 15 1HB PHE 15 -12.604 -5.803 3.405 106 HD1 PHE 15 1HD PHE 15 -11.091 -6.534 0.282 107 HD2 PHE 15 2HD PHE 15 -14.223 -4.306 2.095 108 HE1 PHE 15 1HE PHE 15 -12.221 -6.376 -1.878 109 HE2 PHE 15 2HE PHE 15 -15.362 -4.143 -0.062 110 HZ PHE 15 HZ PHE 15 -14.367 -5.179 -2.063 111 H THR 16 HN THR 16 -8.877 -4.952 3.292 112 HA THR 16 HA THR 16 -8.733 -4.764 6.204 113 HB THR 16 HB THR 16 -7.575 -6.933 4.442 114 HG1 THR 16 1HG THR 16 -9.970 -6.769 5.930 115 HG21 THR 16 1HG2 THR 16 -6.335 -6.549 6.526 116 HG22 THR 16 2HG2 THR 16 -7.153 -8.111 6.548 117 HG23 THR 16 3HG2 THR 16 -7.828 -6.755 7.449 118 H THR 17 HN THR 17 -7.088 -3.334 6.619 119 HA THR 17 HA THR 17 -5.433 -2.438 4.518 120 HB THR 17 HB THR 17 -6.103 -0.876 6.340 121 HG1 THR 17 1HG THR 17 -3.830 -0.951 5.160 122 HG21 THR 17 1HG2 THR 17 -5.953 -2.322 8.277 123 HG22 THR 17 2HG2 THR 17 -4.879 -0.941 8.500 124 HG23 THR 17 3HG2 THR 17 -4.217 -2.510 8.040 125 H GLY 18 HN GLY 18 -5.115 -4.879 6.904 126 HA2 GLY 18 2HA GLY 18 -2.360 -5.295 6.910 127 HA3 GLY 18 1HA GLY 18 -3.563 -6.559 7.137 128 H SER 19 HN SER 19 -4.828 -6.622 4.677 129 HA SER 19 HA SER 19 -3.130 -8.162 3.093 130 HB2 SER 19 2HB SER 19 -5.635 -6.709 2.237 131 HB3 SER 19 1HB SER 19 -4.984 -8.207 1.569 132 HG SER 19 HG SER 19 -6.388 -8.998 2.921 133 H CYS 20 HN CYS 20 -3.989 -4.787 3.046 134 HA CYS 20 HA CYS 20 -2.908 -4.160 0.484 135 HB2 CYS 20 2HB CYS 20 -4.746 -2.896 1.539 136 HB3 CYS 20 1HB CYS 20 -3.651 -2.388 2.816 137 H ASP 21 HN ASP 21 -1.867 -3.636 3.838 138 HA ASP 21 HA ASP 21 0.560 -2.344 3.253 139 HB2 ASP 21 2HB ASP 21 -0.519 -2.148 5.403 140 HB3 ASP 21 1HB ASP 21 -0.347 -3.868 5.697 141 H ASP 22 HN ASP 22 -0.263 -5.691 3.813 142 HA ASP 22 HA ASP 22 2.280 -6.847 3.777 143 HB2 ASP 22 2HB ASP 22 0.315 -8.133 4.374 144 HB3 ASP 22 1HB ASP 22 -0.354 -7.877 2.769 145 H HIS 23 HN HIS 23 0.095 -6.026 1.154 146 HA HIS 23 HA HIS 23 1.665 -7.118 -0.914 147 HB2 HIS 23 2HB HIS 23 -0.710 -6.696 -1.270 148 HB3 HIS 23 1HB HIS 23 -0.472 -4.978 -0.990 149 HD1 HIS 23 1HD HIS 23 0.049 -7.638 -3.620 150 HD2 HIS 23 2HD HIS 23 0.519 -3.548 -3.105 151 HE1 HIS 23 1HE HIS 23 0.545 -6.715 -5.894 152 H CYS 24 HN CYS 24 1.237 -3.744 0.166 153 HA CYS 24 HA CYS 24 3.099 -2.711 -1.632 154 HB2 CYS 24 2HB CYS 24 2.376 -1.533 1.063 155 HB3 CYS 24 1HB CYS 24 3.112 -0.671 -0.280 156 H LYS 25 HN LYS 25 3.610 -3.987 1.667 157 HA LYS 25 HA LYS 25 6.362 -3.253 1.758 158 HB2 LYS 25 2HB LYS 25 4.847 -5.337 3.302 159 HB3 LYS 25 1HB LYS 25 6.552 -5.018 3.535 160 HG2 LYS 25 2HG LYS 25 5.934 -2.691 4.168 161 HG3 LYS 25 1HG LYS 25 4.237 -3.198 4.101 162 HD2 LYS 25 2HD LYS 25 4.720 -4.991 5.710 163 HD3 LYS 25 1HD LYS 25 6.389 -4.448 5.805 164 HE2 LYS 25 2HE LYS 25 3.969 -2.840 6.563 165 HE3 LYS 25 1HE LYS 25 5.027 -3.678 7.689 166 HZ1 LYS 25 1HZ LYS 25 5.515 -1.335 7.546 167 HZ2 LYS 25 2HZ LYS 25 5.860 -1.435 5.906 168 HZ3 LYS 25 3HZ LYS 25 6.834 -2.234 7.042 169 H ASN 26 HN ASN 26 4.839 -6.449 1.218 170 HA ASN 26 HA ASN 26 7.477 -7.567 0.814 171 HB2 ASN 26 2HB ASN 26 4.786 -8.935 0.701 172 HB3 ASN 26 1HB ASN 26 6.341 -9.749 0.605 173 HD21 ASN 26 1HD2 ASN 26 4.006 -8.272 2.653 174 HD22 ASN 26 2HD2 ASN 26 4.761 -8.661 4.149 175 H LYS 27 HN LYS 27 4.625 -7.038 -1.166 176 HA LYS 27 HA LYS 27 5.770 -8.453 -3.366 177 HB2 LYS 27 2HB LYS 27 3.345 -6.676 -3.199 178 HB3 LYS 27 1HB LYS 27 3.798 -7.615 -4.609 179 HG2 LYS 27 2HG LYS 27 3.141 -8.761 -1.905 180 HG3 LYS 27 1HG LYS 27 2.031 -8.672 -3.274 181 HD2 LYS 27 2HD LYS 27 3.567 -10.059 -4.587 182 HD3 LYS 27 1HD LYS 27 4.652 -10.167 -3.202 183 HE2 LYS 27 2HE LYS 27 2.913 -11.270 -1.919 184 HE3 LYS 27 1HE LYS 27 1.807 -11.152 -3.290 185 HZ1 LYS 27 1HZ LYS 27 3.376 -12.502 -4.564 186 HZ2 LYS 27 2HZ LYS 27 2.774 -13.314 -3.219 187 HZ3 LYS 27 3HZ LYS 27 4.339 -12.690 -3.188 188 H GLU 28 HN GLU 28 5.099 -5.073 -2.667 189 HA GLU 28 HA GLU 28 6.495 -4.369 -5.114 190 HB2 GLU 28 2HB GLU 28 4.923 -2.634 -3.228 191 HB3 GLU 28 1HB GLU 28 5.568 -2.137 -4.789 192 HG2 GLU 28 2HG GLU 28 3.471 -4.252 -4.317 193 HG3 GLU 28 1HG GLU 28 3.194 -2.621 -4.922 194 H HIS 29 HN HIS 29 7.313 -4.769 -1.925 195 HA HIS 29 HA HIS 29 9.100 -4.315 -0.663 196 HB2 HIS 29 2HB HIS 29 10.327 -3.475 -3.297 197 HB3 HIS 29 1HB HIS 29 11.236 -3.554 -1.793 198 HD1 HIS 29 1HD HIS 29 11.940 -5.905 -0.965 199 HD2 HIS 29 2HD HIS 29 9.561 -5.932 -4.379 200 HE1 HIS 29 1HE HIS 29 12.049 -8.249 -1.872 201 H LEU 30 HN LEU 30 7.097 -2.349 -0.906 202 HA LEU 30 HA LEU 30 8.535 0.181 -0.732 203 HB2 LEU 30 2HB LEU 30 5.557 -0.318 -0.627 204 HB3 LEU 30 1HB LEU 30 6.356 1.220 -0.883 205 HG LEU 30 HG LEU 30 6.301 -1.111 -2.790 206 HD11 LEU 30 1HD1 LEU 30 4.211 -0.027 -2.776 207 HD12 LEU 30 2HD1 LEU 30 5.052 0.421 -4.261 208 HD13 LEU 30 3HD1 LEU 30 4.947 1.562 -2.922 209 HD21 LEU 30 1HD2 LEU 30 8.430 -0.006 -3.007 210 HD22 LEU 30 2HD2 LEU 30 7.653 1.567 -3.113 211 HD23 LEU 30 3HD2 LEU 30 7.428 0.386 -4.403 212 H ARG 31 HN ARG 31 7.056 1.580 1.111 213 HA ARG 31 HA ARG 31 8.131 0.405 3.497 214 HB2 ARG 31 2HB ARG 31 8.513 2.754 3.165 215 HB3 ARG 31 1HB ARG 31 6.793 3.061 2.998 216 HG2 ARG 31 2HG ARG 31 6.448 2.441 5.333 217 HG3 ARG 31 1HG ARG 31 8.171 2.117 5.503 218 HD2 ARG 31 2HD ARG 31 8.691 4.414 5.061 219 HD3 ARG 31 1HD ARG 31 6.988 4.790 4.758 220 HE ARG 31 HE ARG 31 7.178 3.659 7.262 221 HH11 ARG 31 1HH1 ARG 31 8.246 6.692 5.675 222 HH12 ARG 31 2HH1 ARG 31 8.335 7.521 7.145 223 HH21 ARG 31 1HH2 ARG 31 7.279 4.876 9.217 224 HH22 ARG 31 2HH2 ARG 31 7.750 6.514 9.165 225 H SER 32 HN SER 32 4.861 1.622 2.646 226 HA SER 32 HA SER 32 3.762 -0.463 4.313 227 HB2 SER 32 2HB SER 32 2.417 1.221 5.639 228 HB3 SER 32 1HB SER 32 4.143 1.191 5.996 229 HG SER 32 HG SER 32 2.996 3.068 4.163 230 H GLY 33 HN GLY 33 1.475 -0.646 4.085 231 HA2 GLY 33 2HA GLY 33 0.463 0.727 1.682 232 HA3 GLY 33 1HA GLY 33 -0.056 -0.891 2.118 233 H ARG 34 HN ARG 34 -0.744 2.350 2.323 234 HA ARG 34 HA ARG 34 -2.267 1.938 4.764 235 HB2 ARG 34 2HB ARG 34 -1.216 4.527 3.603 236 HB3 ARG 34 1HB ARG 34 -2.121 4.365 5.105 237 HG2 ARG 34 2HG ARG 34 -0.306 2.987 6.046 238 HG3 ARG 34 1HG ARG 34 0.602 3.176 4.548 239 HD2 ARG 34 2HD ARG 34 0.614 5.619 4.921 240 HD3 ARG 34 1HD ARG 34 -0.219 5.357 6.450 241 HE ARG 34 HE ARG 34 2.342 4.019 6.035 242 HH11 ARG 34 1HH1 ARG 34 0.523 6.596 7.665 243 HH12 ARG 34 2HH1 ARG 34 1.725 6.946 8.798 244 HH21 ARG 34 1HH2 ARG 34 4.054 4.532 7.617 245 HH22 ARG 34 2HH2 ARG 34 3.776 5.766 8.759 246 H CYS 35 HN CYS 35 -4.358 2.212 4.728 247 HA CYS 35 HA CYS 35 -5.571 2.614 2.112 248 HB2 CYS 35 2HB CYS 35 -6.751 1.507 4.669 249 HB3 CYS 35 1HB CYS 35 -7.501 1.490 3.071 250 H ARG 36 HN ARG 36 -6.824 4.254 1.690 251 HA ARG 36 HA ARG 36 -7.072 6.248 3.816 252 HB2 ARG 36 2HB ARG 36 -6.919 6.602 0.834 253 HB3 ARG 36 1HB ARG 36 -7.143 7.925 1.983 254 HG2 ARG 36 2HG ARG 36 -4.750 6.089 1.834 255 HG3 ARG 36 1HG ARG 36 -4.817 7.741 1.219 256 HD2 ARG 36 2HD ARG 36 -5.133 8.603 3.432 257 HD3 ARG 36 1HD ARG 36 -5.281 6.983 4.103 258 HE ARG 36 HE ARG 36 -2.778 7.404 2.777 259 HH11 ARG 36 1HH1 ARG 36 -4.483 8.156 5.803 260 HH12 ARG 36 2HH1 ARG 36 -3.056 8.033 6.739 261 HH21 ARG 36 1HH2 ARG 36 -0.899 7.283 4.083 262 HH22 ARG 36 2HH2 ARG 36 -1.026 7.592 5.767 263 H ASP 37 HN ASP 37 -8.874 7.913 3.019 264 HA ASP 37 HA ASP 37 -11.260 6.853 3.871 265 HB2 ASP 37 2HB ASP 37 -10.791 9.194 4.029 266 HB3 ASP 37 1HB ASP 37 -10.727 9.349 2.278 267 H ASP 38 HN ASP 38 -10.188 7.292 0.557 268 HA ASP 38 HA ASP 38 -12.755 6.580 -0.536 269 HB2 ASP 38 2HB ASP 38 -11.188 8.153 -1.674 270 HB3 ASP 38 1HB ASP 38 -10.090 6.814 -1.961 271 H PHE 39 HN PHE 39 -10.749 4.728 1.066 272 HA PHE 39 HA PHE 39 -10.438 2.546 1.385 273 HB2 PHE 39 2HB PHE 39 -12.764 2.280 -0.511 274 HB3 PHE 39 1HB PHE 39 -12.021 0.899 0.289 275 HD1 PHE 39 1HD PHE 39 -12.049 0.764 2.752 276 HD2 PHE 39 2HD PHE 39 -14.269 3.694 0.633 277 HE1 PHE 39 1HE PHE 39 -13.428 1.153 4.750 278 HE2 PHE 39 2HE PHE 39 -15.653 4.090 2.615 279 HZ PHE 39 HZ PHE 39 -15.241 2.821 4.684 280 H ARG 40 HN ARG 40 -9.415 3.922 -1.188 281 HA ARG 40 HA ARG 40 -8.493 1.535 -2.531 282 HB2 ARG 40 2HB ARG 40 -9.224 3.539 -3.839 283 HB3 ARG 40 1HB ARG 40 -7.892 4.446 -3.141 284 HG2 ARG 40 2HG ARG 40 -7.328 3.756 -5.370 285 HG3 ARG 40 1HG ARG 40 -6.319 2.899 -4.208 286 HD2 ARG 40 2HD ARG 40 -7.882 0.957 -4.400 287 HD3 ARG 40 1HD ARG 40 -8.705 1.828 -5.700 288 HE ARG 40 HE ARG 40 -6.109 1.869 -6.410 289 HH11 ARG 40 1HH1 ARG 40 -8.457 -0.703 -5.797 290 HH12 ARG 40 2HH1 ARG 40 -7.612 -1.864 -6.702 291 HH21 ARG 40 1HH2 ARG 40 -4.937 0.256 -7.586 292 HH22 ARG 40 2HH2 ARG 40 -5.541 -1.329 -7.715 293 H CYS 41 HN CYS 41 -6.093 1.326 -2.911 294 HA CYS 41 HA CYS 41 -4.795 1.698 -0.367 295 HB2 CYS 41 2HB CYS 41 -4.368 -0.136 -2.658 296 HB3 CYS 41 1HB CYS 41 -3.047 0.182 -1.539 297 H TRP 42 HN TRP 42 -3.262 2.993 0.030 298 HA TRP 42 HA TRP 42 -1.818 4.241 -2.163 299 HB2 TRP 42 2HB TRP 42 -3.033 5.240 0.321 300 HB3 TRP 42 1HB TRP 42 -1.411 5.819 0.025 301 HD1 TRP 42 1HD TRP 42 -1.092 7.571 -1.938 302 HE1 TRP 42 1HE TRP 42 -2.737 9.048 -3.238 303 HE3 TRP 42 3HE TRP 42 -5.464 5.184 -0.767 304 HZ2 TRP 42 2HZ TRP 42 -5.517 9.196 -3.708 305 HZ3 TRP 42 3HZ TRP 42 -7.570 6.074 -1.681 306 HH2 TRP 42 2HH TRP 42 -7.587 8.033 -3.124 307 H CYS 43 HN CYS 43 0.095 3.266 -2.282 308 HA CYS 43 HA CYS 43 1.228 2.012 0.077 309 HB2 CYS 43 2HB CYS 43 2.261 2.079 -2.766 310 HB3 CYS 43 1HB CYS 43 2.971 1.174 -1.446 311 H THR 44 HN THR 44 2.610 3.040 1.278 312 HA THR 44 HA THR 44 3.722 5.591 0.578 313 HB THR 44 HB THR 44 4.505 3.880 2.923 314 HG1 THR 44 1HG THR 44 2.047 5.397 2.792 315 HG21 THR 44 1HG2 THR 44 3.936 6.841 2.612 316 HG22 THR 44 2HG2 THR 44 5.533 6.096 2.628 317 HG23 THR 44 3HG2 THR 44 4.528 6.051 4.076 318 H LYS 45 HN LYS 45 5.476 5.542 -0.837 319 HA LYS 45 HA LYS 45 7.322 3.301 -0.517 320 HB2 LYS 45 2HB LYS 45 7.866 3.568 -2.937 321 HB3 LYS 45 1HB LYS 45 6.248 2.981 -2.585 322 HG2 LYS 45 2HG LYS 45 5.420 5.292 -2.998 323 HG3 LYS 45 1HG LYS 45 7.053 5.719 -3.518 324 HD2 LYS 45 2HD LYS 45 6.959 3.957 -5.231 325 HD3 LYS 45 1HD LYS 45 5.328 3.551 -4.713 326 HE2 LYS 45 2HE LYS 45 5.200 4.925 -6.683 327 HE3 LYS 45 1HE LYS 45 4.612 5.839 -5.297 328 HZ1 LYS 45 1HZ LYS 45 7.277 6.076 -6.555 329 HZ2 LYS 45 2HZ LYS 45 6.817 6.921 -5.188 330 HZ3 LYS 45 3HZ LYS 45 6.017 7.193 -6.664 331 H ASN 46 HN ASN 46 9.548 3.785 -1.465 332 HA ASN 46 HA ASN 46 10.417 6.074 0.061 333 HB2 ASN 46 2HB ASN 46 12.037 3.946 -1.358 334 HB3 ASN 46 1HB ASN 46 12.715 5.244 -0.391 335 HD21 ASN 46 1HD2 ASN 46 11.068 2.214 -0.357 336 HD22 ASN 46 2HD2 ASN 46 11.206 1.898 1.328 337 H CYS 47 HN CYS 47 11.124 7.908 -0.665 338 HA CYS 47 HA CYS 47 11.916 8.119 -3.416 339 HB2 CYS 47 2HB CYS 47 10.900 10.503 -3.320 340 HB3 CYS 47 1HB CYS 47 9.783 9.173 -3.557 Start of MODEL 12 1 H1 LYS 1 1HT LYS 1 13.640 11.384 1.025 2 H2 LYS 1 2HT LYS 1 12.897 10.508 -0.229 3 H3 LYS 1 3HT LYS 1 13.196 9.767 1.243 4 HA LYS 1 HA LYS 1 11.609 11.231 2.331 5 HB2 LYS 1 2HB LYS 1 11.891 13.172 0.848 6 HB3 LYS 1 1HB LYS 1 11.281 12.258 -0.515 7 HG2 LYS 1 2HG LYS 1 9.618 13.851 0.297 8 HG3 LYS 1 1HG LYS 1 9.056 12.195 0.524 9 HD2 LYS 1 2HD LYS 1 9.701 12.285 2.857 10 HD3 LYS 1 1HD LYS 1 10.292 13.940 2.663 11 HE2 LYS 1 2HE LYS 1 8.027 14.675 2.122 12 HE3 LYS 1 1HE LYS 1 7.445 13.015 2.240 13 HZ1 LYS 1 1HZ LYS 1 6.965 14.224 4.256 14 HZ2 LYS 1 2HZ LYS 1 8.584 14.626 4.468 15 HZ3 LYS 1 3HZ LYS 1 8.092 13.025 4.594 16 H THR 2 HN THR 2 9.587 10.174 2.626 17 HA THR 2 HA THR 2 9.122 8.197 0.594 18 HB THR 2 HB THR 2 7.468 7.309 2.413 19 HG1 THR 2 1HG THR 2 7.609 8.996 3.847 20 HG21 THR 2 1HG2 THR 2 9.437 6.103 1.702 21 HG22 THR 2 2HG2 THR 2 9.319 6.053 3.465 22 HG23 THR 2 3HG2 THR 2 10.462 7.143 2.689 23 H CYS 3 HN CYS 3 7.293 8.041 -0.503 24 HA CYS 3 HA CYS 3 5.540 10.409 -0.367 25 HB2 CYS 3 2HB CYS 3 6.194 8.717 -2.782 26 HB3 CYS 3 1HB CYS 3 5.326 10.249 -2.758 27 H GLU 4 HN GLU 4 3.368 10.002 -0.278 28 HA GLU 4 HA GLU 4 2.542 7.219 -0.140 29 HB2 GLU 4 2HB GLU 4 1.906 8.798 1.674 30 HB3 GLU 4 1HB GLU 4 1.056 9.774 0.483 31 HG2 GLU 4 2HG GLU 4 -0.457 7.971 0.041 32 HG3 GLU 4 1HG GLU 4 0.388 6.935 1.196 33 H ASN 5 HN ASN 5 1.968 6.384 -2.074 34 HA ASN 5 HA ASN 5 0.251 8.005 -3.782 35 HB2 ASN 5 2HB ASN 5 2.753 6.608 -4.738 36 HB3 ASN 5 1HB ASN 5 1.463 7.109 -5.819 37 HD21 ASN 5 1HD2 ASN 5 1.099 9.341 -6.120 38 HD22 ASN 5 2HD2 ASN 5 2.348 10.482 -5.817 39 H LEU 6 HN LEU 6 -0.770 6.725 -5.448 40 HA LEU 6 HA LEU 6 -2.031 4.545 -4.266 41 HB2 LEU 6 2HB LEU 6 -2.133 5.616 -7.056 42 HB3 LEU 6 1HB LEU 6 -3.060 4.217 -6.555 43 HG LEU 6 HG LEU 6 -3.295 6.977 -5.356 44 HD11 LEU 6 1HD1 LEU 6 -4.252 6.844 -7.614 45 HD12 LEU 6 2HD1 LEU 6 -5.495 6.949 -6.345 46 HD13 LEU 6 3HD1 LEU 6 -5.153 5.401 -7.108 47 HD21 LEU 6 1HD2 LEU 6 -4.723 4.405 -4.849 48 HD22 LEU 6 2HD2 LEU 6 -5.266 5.982 -4.287 49 HD23 LEU 6 3HD2 LEU 6 -3.745 5.326 -3.702 50 H ALA 7 HN ALA 7 -1.885 2.507 -4.396 51 HA ALA 7 HA ALA 7 0.365 1.222 -5.642 52 HB1 ALA 7 1HB ALA 7 -0.627 -0.817 -4.663 53 HB2 ALA 7 2HB ALA 7 -2.050 0.127 -4.207 54 HB3 ALA 7 3HB ALA 7 -0.492 0.484 -3.471 55 H ASP 8 HN ASP 8 0.322 0.303 -7.635 56 HA ASP 8 HA ASP 8 -2.147 0.595 -9.131 57 HB2 ASP 8 2HB ASP 8 -0.129 1.485 -10.161 58 HB3 ASP 8 1HB ASP 8 0.627 -0.100 -10.091 59 H THR 9 HN THR 9 0.109 -1.993 -8.178 60 HA THR 9 HA THR 9 -1.180 -3.993 -9.645 61 HB THR 9 HB THR 9 0.428 -4.309 -7.109 62 HG1 THR 9 1HG THR 9 2.174 -3.972 -8.260 63 HG21 THR 9 1HG2 THR 9 -0.634 -6.323 -8.027 64 HG22 THR 9 2HG2 THR 9 1.130 -6.384 -8.179 65 HG23 THR 9 3HG2 THR 9 0.128 -5.994 -9.586 66 H TYR 10 HN TYR 10 -1.707 -2.629 -6.471 67 HA TYR 10 HA TYR 10 -3.587 -4.652 -5.665 68 HB2 TYR 10 2HB TYR 10 -2.154 -3.321 -4.048 69 HB3 TYR 10 1HB TYR 10 -3.125 -1.915 -4.445 70 HD1 TYR 10 1HD TYR 10 -5.644 -2.013 -3.886 71 HD2 TYR 10 2HD TYR 10 -2.818 -4.808 -2.383 72 HE1 TYR 10 1HE TYR 10 -7.196 -2.596 -2.085 73 HE2 TYR 10 2HE TYR 10 -4.353 -5.409 -0.585 74 HH TYR 10 HH TYR 10 -6.274 -4.308 0.639 75 H LYS 11 HN LYS 11 -5.031 -4.596 -7.341 76 HA LYS 11 HA LYS 11 -6.549 -2.143 -7.701 77 HB2 LYS 11 2HB LYS 11 -6.248 -4.596 -9.395 78 HB3 LYS 11 1HB LYS 11 -7.487 -3.389 -9.714 79 HG2 LYS 11 2HG LYS 11 -5.839 -1.688 -10.086 80 HG3 LYS 11 1HG LYS 11 -4.554 -2.755 -9.544 81 HD2 LYS 11 2HD LYS 11 -6.267 -3.316 -11.956 82 HD3 LYS 11 1HD LYS 11 -4.725 -2.461 -12.031 83 HE2 LYS 11 2HE LYS 11 -3.619 -4.403 -11.016 84 HE3 LYS 11 1HE LYS 11 -5.155 -5.253 -10.977 85 HZ1 LYS 11 1HZ LYS 11 -5.237 -5.149 -13.379 86 HZ2 LYS 11 2HZ LYS 11 -3.823 -5.911 -12.880 87 HZ3 LYS 11 3HZ LYS 11 -3.775 -4.317 -13.430 88 H GLY 12 HN GLY 12 -7.884 -2.106 -6.045 89 HA2 GLY 12 2HA GLY 12 -10.345 -3.128 -6.188 90 HA3 GLY 12 1HA GLY 12 -9.458 -4.348 -5.272 91 HA PRO 13 HA PRO 13 -10.393 -0.857 -2.436 92 HB2 PRO 13 2HB PRO 13 -12.487 -1.824 -1.053 93 HB3 PRO 13 1HB PRO 13 -12.684 -0.912 -2.548 94 HG2 PRO 13 2HG PRO 13 -12.995 -3.807 -2.055 95 HG3 PRO 13 1HG PRO 13 -13.749 -2.786 -3.286 96 HD2 PRO 13 2HD PRO 13 -11.526 -4.522 -3.618 97 HD3 PRO 13 1HD PRO 13 -12.161 -3.368 -4.802 98 H CYS 14 HN CYS 14 -9.607 -0.793 -0.443 99 HA CYS 14 HA CYS 14 -8.288 -3.068 0.646 100 HB2 CYS 14 2HB CYS 14 -7.274 -0.898 0.926 101 HB3 CYS 14 1HB CYS 14 -8.725 -0.263 1.689 102 H PHE 15 HN PHE 15 -9.490 -4.646 1.526 103 HA PHE 15 HA PHE 15 -11.876 -4.013 3.047 104 HB2 PHE 15 2HB PHE 15 -10.545 -6.709 2.643 105 HB3 PHE 15 1HB PHE 15 -12.165 -6.419 3.251 106 HD1 PHE 15 1HD PHE 15 -13.651 -4.948 1.574 107 HD2 PHE 15 2HD PHE 15 -10.353 -7.392 0.471 108 HE1 PHE 15 1HE PHE 15 -14.532 -5.115 -0.711 109 HE2 PHE 15 2HE PHE 15 -11.227 -7.563 -1.808 110 HZ PHE 15 HZ PHE 15 -13.318 -6.428 -2.407 111 H THR 16 HN THR 16 -8.707 -5.435 3.467 112 HA THR 16 HA THR 16 -8.796 -4.766 6.310 113 HB THR 16 HB THR 16 -7.406 -7.141 5.014 114 HG1 THR 16 1HG THR 16 -9.214 -8.149 5.287 115 HG21 THR 16 1HG2 THR 16 -7.787 -6.399 7.928 116 HG22 THR 16 2HG2 THR 16 -6.267 -6.327 7.035 117 HG23 THR 16 3HG2 THR 16 -7.037 -7.883 7.343 118 H THR 17 HN THR 17 -7.152 -3.406 6.872 119 HA THR 17 HA THR 17 -5.498 -2.317 4.889 120 HB THR 17 HB THR 17 -5.305 -2.072 7.898 121 HG1 THR 17 1HG THR 17 -6.962 -1.068 5.937 122 HG21 THR 17 1HG2 THR 17 -3.263 -1.291 6.707 123 HG22 THR 17 2HG2 THR 17 -4.143 0.050 7.435 124 HG23 THR 17 3HG2 THR 17 -4.266 -0.247 5.700 125 H GLY 18 HN GLY 18 -4.999 -4.829 7.274 126 HA2 GLY 18 2HA GLY 18 -2.246 -5.093 7.214 127 HA3 GLY 18 1HA GLY 18 -3.384 -6.406 7.488 128 H SER 19 HN SER 19 -4.669 -6.492 5.012 129 HA SER 19 HA SER 19 -2.926 -8.044 3.477 130 HB2 SER 19 2HB SER 19 -5.497 -6.743 2.593 131 HB3 SER 19 1HB SER 19 -4.803 -8.265 2.022 132 HG SER 19 HG SER 19 -5.864 -9.179 3.547 133 H CYS 20 HN CYS 20 -3.944 -4.699 3.306 134 HA CYS 20 HA CYS 20 -2.896 -4.073 0.727 135 HB2 CYS 20 2HB CYS 20 -4.655 -2.738 1.754 136 HB3 CYS 20 1HB CYS 20 -3.605 -2.346 3.106 137 H ASP 21 HN ASP 21 -1.836 -3.489 4.036 138 HA ASP 21 HA ASP 21 0.648 -2.343 3.618 139 HB2 ASP 21 2HB ASP 21 -0.466 -2.446 5.795 140 HB3 ASP 21 1HB ASP 21 -0.316 -4.195 5.812 141 H ASP 22 HN ASP 22 -0.278 -5.702 3.983 142 HA ASP 22 HA ASP 22 2.202 -6.966 3.752 143 HB2 ASP 22 2HB ASP 22 0.139 -8.081 4.510 144 HB3 ASP 22 1HB ASP 22 -0.531 -7.926 2.896 145 H HIS 23 HN HIS 23 -0.216 -6.195 1.260 146 HA HIS 23 HA HIS 23 1.105 -7.377 -0.903 147 HB2 HIS 23 2HB HIS 23 -1.269 -6.759 -0.977 148 HB3 HIS 23 1HB HIS 23 -0.839 -5.058 -0.879 149 HD1 HIS 23 1HD HIS 23 -0.937 -7.944 -3.292 150 HD2 HIS 23 2HD HIS 23 0.045 -3.908 -3.246 151 HE1 HIS 23 1HE HIS 23 -0.801 -7.223 -5.704 152 H CYS 24 HN CYS 24 1.044 -3.948 0.065 153 HA CYS 24 HA CYS 24 2.837 -3.268 -1.970 154 HB2 CYS 24 2HB CYS 24 1.938 -1.711 0.441 155 HB3 CYS 24 1HB CYS 24 3.055 -1.050 -0.753 156 H LYS 25 HN LYS 25 3.430 -4.341 1.267 157 HA LYS 25 HA LYS 25 6.212 -3.637 1.164 158 HB2 LYS 25 2HB LYS 25 4.524 -5.201 3.059 159 HB3 LYS 25 1HB LYS 25 6.277 -5.170 3.215 160 HG2 LYS 25 2HG LYS 25 6.324 -2.907 3.688 161 HG3 LYS 25 1HG LYS 25 4.731 -2.643 2.981 162 HD2 LYS 25 2HD LYS 25 4.769 -2.506 5.458 163 HD3 LYS 25 1HD LYS 25 3.663 -3.719 4.827 164 HE2 LYS 25 2HE LYS 25 5.362 -5.446 5.302 165 HE3 LYS 25 1HE LYS 25 6.393 -4.183 5.988 166 HZ1 LYS 25 1HZ LYS 25 5.030 -5.441 7.648 167 HZ2 LYS 25 2HZ LYS 25 3.645 -4.705 6.985 168 HZ3 LYS 25 3HZ LYS 25 4.850 -3.778 7.684 169 H ASN 26 HN ASN 26 4.377 -6.617 0.664 170 HA ASN 26 HA ASN 26 6.858 -8.090 0.358 171 HB2 ASN 26 2HB ASN 26 4.001 -9.042 0.247 172 HB3 ASN 26 1HB ASN 26 5.410 -10.083 0.088 173 HD21 ASN 26 1HD2 ASN 26 3.281 -10.040 2.075 174 HD22 ASN 26 2HD2 ASN 26 4.050 -9.897 3.595 175 H LYS 27 HN LYS 27 4.164 -7.111 -1.699 176 HA LYS 27 HA LYS 27 5.399 -8.494 -3.931 177 HB2 LYS 27 2HB LYS 27 2.957 -8.636 -3.683 178 HB3 LYS 27 1HB LYS 27 2.833 -6.889 -3.769 179 HG2 LYS 27 2HG LYS 27 2.166 -7.908 -5.871 180 HG3 LYS 27 1HG LYS 27 3.629 -6.947 -6.088 181 HD2 LYS 27 2HD LYS 27 4.980 -9.003 -5.962 182 HD3 LYS 27 1HD LYS 27 3.503 -9.943 -5.761 183 HE2 LYS 27 2HE LYS 27 4.146 -8.228 -8.156 184 HE3 LYS 27 1HE LYS 27 4.392 -9.964 -8.074 185 HZ1 LYS 27 1HZ LYS 27 1.719 -8.674 -7.738 186 HZ2 LYS 27 2HZ LYS 27 2.059 -10.322 -7.905 187 HZ3 LYS 27 3HZ LYS 27 2.323 -9.278 -9.183 188 H GLU 28 HN GLU 28 4.444 -5.202 -3.059 189 HA GLU 28 HA GLU 28 5.839 -4.141 -5.349 190 HB2 GLU 28 2HB GLU 28 4.455 -2.696 -3.093 191 HB3 GLU 28 1HB GLU 28 5.121 -1.936 -4.526 192 HG2 GLU 28 2HG GLU 28 2.878 -3.940 -4.496 193 HG3 GLU 28 1HG GLU 28 2.709 -2.196 -4.697 194 H HIS 29 HN HIS 29 6.640 -4.863 -2.145 195 HA HIS 29 HA HIS 29 8.482 -4.677 -0.881 196 HB2 HIS 29 2HB HIS 29 9.754 -3.961 -3.531 197 HB3 HIS 29 1HB HIS 29 10.685 -4.153 -2.050 198 HD1 HIS 29 1HD HIS 29 8.807 -6.169 -4.653 199 HD2 HIS 29 2HD HIS 29 11.001 -6.767 -1.162 200 HE1 HIS 29 1HE HIS 29 9.241 -8.627 -4.525 201 H LEU 30 HN LEU 30 6.726 -2.409 -1.125 202 HA LEU 30 HA LEU 30 8.391 -0.053 -0.945 203 HB2 LEU 30 2HB LEU 30 5.422 -0.361 -0.495 204 HB3 LEU 30 1HB LEU 30 6.282 1.156 -0.629 205 HG LEU 30 HG LEU 30 5.859 -0.873 -2.813 206 HD11 LEU 30 1HD1 LEU 30 4.772 1.903 -2.420 207 HD12 LEU 30 2HD1 LEU 30 3.872 0.389 -2.323 208 HD13 LEU 30 3HD1 LEU 30 4.548 0.916 -3.862 209 HD21 LEU 30 1HD2 LEU 30 8.043 0.155 -3.095 210 HD22 LEU 30 2HD2 LEU 30 7.339 1.758 -2.896 211 HD23 LEU 30 3HD2 LEU 30 6.923 0.783 -4.306 212 H ARG 31 HN ARG 31 7.275 1.458 1.027 213 HA ARG 31 HA ARG 31 8.510 0.353 3.359 214 HB2 ARG 31 2HB ARG 31 8.624 2.760 2.853 215 HB3 ARG 31 1HB ARG 31 6.885 2.886 3.037 216 HG2 ARG 31 2HG ARG 31 7.073 2.333 5.404 217 HG3 ARG 31 1HG ARG 31 8.816 2.140 5.234 218 HD2 ARG 31 2HD ARG 31 9.004 4.482 4.556 219 HD3 ARG 31 1HD ARG 31 7.267 4.692 4.752 220 HE ARG 31 HE ARG 31 8.506 3.705 7.109 221 HH11 ARG 31 1HH1 ARG 31 7.937 6.752 5.317 222 HH12 ARG 31 2HH1 ARG 31 8.137 7.730 6.683 223 HH21 ARG 31 1HH2 ARG 31 8.794 5.097 8.965 224 HH22 ARG 31 2HH2 ARG 31 8.612 6.783 8.777 225 H SER 32 HN SER 32 5.133 1.215 2.565 226 HA SER 32 HA SER 32 4.094 -0.993 3.972 227 HB2 SER 32 2HB SER 32 2.838 0.307 5.705 228 HB3 SER 32 1HB SER 32 4.580 0.316 5.966 229 HG SER 32 HG SER 32 3.084 2.343 5.934 230 H GLY 33 HN GLY 33 1.570 -0.681 4.112 231 HA2 GLY 33 2HA GLY 33 0.715 0.884 1.774 232 HA3 GLY 33 1HA GLY 33 0.074 -0.716 2.112 233 H ARG 34 HN ARG 34 -0.868 2.343 2.200 234 HA ARG 34 HA ARG 34 -2.192 2.083 4.798 235 HB2 ARG 34 2HB ARG 34 -1.568 4.649 3.316 236 HB3 ARG 34 1HB ARG 34 -2.234 4.505 4.935 237 HG2 ARG 34 2HG ARG 34 -0.094 3.444 5.657 238 HG3 ARG 34 1HG ARG 34 0.547 3.749 4.048 239 HD2 ARG 34 2HD ARG 34 0.149 6.166 4.371 240 HD3 ARG 34 1HD ARG 34 -0.407 5.834 6.011 241 HE ARG 34 HE ARG 34 2.316 5.236 5.059 242 HH11 ARG 34 1HH1 ARG 34 0.154 6.497 7.620 243 HH12 ARG 34 2HH1 ARG 34 1.414 6.878 8.686 244 HH21 ARG 34 1HH2 ARG 34 4.052 5.824 6.588 245 HH22 ARG 34 2HH2 ARG 34 3.638 6.514 8.092 246 H CYS 35 HN CYS 35 -4.361 2.249 4.811 247 HA CYS 35 HA CYS 35 -5.677 2.452 2.200 248 HB2 CYS 35 2HB CYS 35 -6.783 1.428 4.830 249 HB3 CYS 35 1HB CYS 35 -7.579 1.347 3.260 250 H ARG 36 HN ARG 36 -6.811 4.139 1.717 251 HA ARG 36 HA ARG 36 -7.327 6.079 3.847 252 HB2 ARG 36 2HB ARG 36 -6.886 6.481 0.895 253 HB3 ARG 36 1HB ARG 36 -7.308 7.778 2.016 254 HG2 ARG 36 2HG ARG 36 -4.783 6.117 2.059 255 HG3 ARG 36 1HG ARG 36 -4.918 7.782 1.490 256 HD2 ARG 36 2HD ARG 36 -5.621 8.462 3.752 257 HD3 ARG 36 1HD ARG 36 -5.432 6.794 4.288 258 HE ARG 36 HE ARG 36 -3.063 7.958 3.127 259 HH11 ARG 36 1HH1 ARG 36 -4.908 7.418 6.111 260 HH12 ARG 36 2HH1 ARG 36 -3.587 7.778 7.129 261 HH21 ARG 36 1HH2 ARG 36 -1.277 8.378 4.556 262 HH22 ARG 36 2HH2 ARG 36 -1.505 8.309 6.263 263 H ASP 37 HN ASP 37 -9.209 7.551 3.219 264 HA ASP 37 HA ASP 37 -11.594 6.215 3.498 265 HB2 ASP 37 2HB ASP 37 -11.402 8.535 4.071 266 HB3 ASP 37 1HB ASP 37 -11.117 8.970 2.391 267 H ASP 38 HN ASP 38 -10.086 7.144 0.527 268 HA ASP 38 HA ASP 38 -12.379 6.617 -1.102 269 HB2 ASP 38 2HB ASP 38 -9.499 7.113 -1.795 270 HB3 ASP 38 1HB ASP 38 -10.677 6.682 -3.030 271 H PHE 39 HN PHE 39 -10.649 4.516 0.580 272 HA PHE 39 HA PHE 39 -10.657 2.302 0.763 273 HB2 PHE 39 2HB PHE 39 -12.499 2.360 -1.624 274 HB3 PHE 39 1HB PHE 39 -12.063 0.884 -0.777 275 HD1 PHE 39 1HD PHE 39 -12.867 0.477 1.483 276 HD2 PHE 39 2HD PHE 39 -14.019 3.948 -0.679 277 HE1 PHE 39 1HE PHE 39 -14.710 0.853 3.069 278 HE2 PHE 39 2HE PHE 39 -15.858 4.329 0.904 279 HZ PHE 39 HZ PHE 39 -16.199 2.773 2.781 280 H ARG 40 HN ARG 40 -9.147 3.809 -1.599 281 HA ARG 40 HA ARG 40 -8.033 1.389 -2.793 282 HB2 ARG 40 2HB ARG 40 -8.679 3.267 -4.298 283 HB3 ARG 40 1HB ARG 40 -7.534 4.313 -3.464 284 HG2 ARG 40 2HG ARG 40 -6.576 3.664 -5.505 285 HG3 ARG 40 1HG ARG 40 -5.749 2.766 -4.228 286 HD2 ARG 40 2HD ARG 40 -7.146 0.807 -4.749 287 HD3 ARG 40 1HD ARG 40 -7.896 1.726 -6.064 288 HE ARG 40 HE ARG 40 -5.009 1.389 -5.974 289 HH11 ARG 40 1HH1 ARG 40 -8.062 0.649 -7.623 290 HH12 ARG 40 2HH1 ARG 40 -7.338 0.143 -9.068 291 HH21 ARG 40 1HH2 ARG 40 -4.000 0.653 -7.916 292 HH22 ARG 40 2HH2 ARG 40 -4.911 0.173 -9.267 293 H CYS 41 HN CYS 41 -5.656 1.166 -2.802 294 HA CYS 41 HA CYS 41 -4.609 1.912 -0.247 295 HB2 CYS 41 2HB CYS 41 -3.707 0.009 -2.351 296 HB3 CYS 41 1HB CYS 41 -2.647 0.474 -1.023 297 H TRP 42 HN TRP 42 -3.436 3.470 0.157 298 HA TRP 42 HA TRP 42 -1.791 4.735 -1.892 299 HB2 TRP 42 2HB TRP 42 -3.206 5.682 0.549 300 HB3 TRP 42 1HB TRP 42 -1.638 6.390 0.232 301 HD1 TRP 42 1HD TRP 42 -1.487 8.181 -1.665 302 HE1 TRP 42 1HE TRP 42 -3.249 9.448 -3.049 303 HE3 TRP 42 3HE TRP 42 -5.581 5.284 -0.689 304 HZ2 TRP 42 2HZ TRP 42 -5.969 9.261 -3.647 305 HZ3 TRP 42 3HZ TRP 42 -7.722 5.905 -1.703 306 HH2 TRP 42 2HH TRP 42 -7.906 7.859 -3.164 307 H CYS 43 HN CYS 43 0.065 3.664 -1.804 308 HA CYS 43 HA CYS 43 0.943 2.711 0.785 309 HB2 CYS 43 2HB CYS 43 1.756 1.848 -1.991 310 HB3 CYS 43 1HB CYS 43 2.404 1.177 -0.490 311 H THR 44 HN THR 44 2.926 3.110 1.563 312 HA THR 44 HA THR 44 4.020 5.636 0.753 313 HB THR 44 HB THR 44 4.765 3.804 3.052 314 HG1 THR 44 1HG THR 44 2.889 5.928 2.824 315 HG21 THR 44 1HG2 THR 44 5.223 6.746 2.554 316 HG22 THR 44 2HG2 THR 44 6.458 5.480 2.565 317 HG23 THR 44 3HG2 THR 44 5.609 5.904 4.053 318 H LYS 45 HN LYS 45 5.572 5.677 -0.722 319 HA LYS 45 HA LYS 45 7.411 3.388 -0.957 320 HB2 LYS 45 2HB LYS 45 7.674 3.983 -3.310 321 HB3 LYS 45 1HB LYS 45 5.984 3.690 -2.931 322 HG2 LYS 45 2HG LYS 45 5.636 6.139 -2.806 323 HG3 LYS 45 1HG LYS 45 7.313 6.368 -3.304 324 HD2 LYS 45 2HD LYS 45 6.843 5.093 -5.359 325 HD3 LYS 45 1HD LYS 45 5.159 4.953 -4.858 326 HE2 LYS 45 2HE LYS 45 5.319 6.742 -6.437 327 HE3 LYS 45 1HE LYS 45 5.015 7.428 -4.850 328 HZ1 LYS 45 1HZ LYS 45 7.660 7.305 -6.194 329 HZ2 LYS 45 2HZ LYS 45 7.418 7.954 -4.686 330 HZ3 LYS 45 3HZ LYS 45 6.712 8.681 -6.040 331 H ASN 46 HN ASN 46 9.598 3.945 -1.604 332 HA ASN 46 HA ASN 46 10.480 6.353 -0.251 333 HB2 ASN 46 2HB ASN 46 11.972 3.944 -1.282 334 HB3 ASN 46 1HB ASN 46 12.795 5.373 -0.676 335 HD21 ASN 46 1HD2 ASN 46 12.736 5.813 1.515 336 HD22 ASN 46 2HD2 ASN 46 12.251 4.633 2.679 337 H CYS 47 HN CYS 47 11.049 8.112 -1.210 338 HA CYS 47 HA CYS 47 11.664 8.073 -4.055 339 HB2 CYS 47 2HB CYS 47 10.515 10.321 -2.361 340 HB3 CYS 47 1HB CYS 47 10.784 10.366 -4.101 Start of MODEL 13 1 H1 LYS 1 1HT LYS 1 12.994 11.741 1.773 2 H2 LYS 1 2HT LYS 1 12.396 10.681 0.605 3 H3 LYS 1 3HT LYS 1 12.472 10.191 2.212 4 HA LYS 1 HA LYS 1 10.795 11.921 2.745 5 HB2 LYS 1 2HB LYS 1 11.334 13.407 0.839 6 HB3 LYS 1 1HB LYS 1 10.824 12.160 -0.284 7 HG2 LYS 1 2HG LYS 1 8.521 12.346 0.711 8 HG3 LYS 1 1HG LYS 1 9.104 13.756 1.598 9 HD2 LYS 1 2HD LYS 1 9.649 14.873 -0.496 10 HD3 LYS 1 1HD LYS 1 9.137 13.451 -1.405 11 HE2 LYS 1 2HE LYS 1 6.857 13.739 -0.448 12 HE3 LYS 1 1HE LYS 1 7.409 15.225 0.320 13 HZ1 LYS 1 1HZ LYS 1 7.896 16.119 -1.904 14 HZ2 LYS 1 2HZ LYS 1 6.283 15.702 -1.740 15 HZ3 LYS 1 3HZ LYS 1 7.299 14.699 -2.604 16 H THR 2 HN THR 2 8.788 10.869 3.060 17 HA THR 2 HA THR 2 8.539 8.391 1.637 18 HB THR 2 HB THR 2 6.412 8.226 3.069 19 HG1 THR 2 1HG THR 2 6.829 10.609 3.689 20 HG21 THR 2 1HG2 THR 2 9.154 8.203 4.324 21 HG22 THR 2 2HG2 THR 2 8.447 6.911 3.368 22 HG23 THR 2 3HG2 THR 2 7.742 7.333 4.936 23 H CYS 3 HN CYS 3 7.319 8.046 0.017 24 HA CYS 3 HA CYS 3 5.566 10.213 -0.854 25 HB2 CYS 3 2HB CYS 3 6.032 9.167 -3.152 26 HB3 CYS 3 1HB CYS 3 7.357 10.048 -2.386 27 H GLU 4 HN GLU 4 3.501 9.746 -1.148 28 HA GLU 4 HA GLU 4 2.659 6.992 -0.658 29 HB2 GLU 4 2HB GLU 4 2.017 8.761 0.986 30 HB3 GLU 4 1HB GLU 4 1.185 9.608 -0.303 31 HG2 GLU 4 2HG GLU 4 -0.364 7.776 -0.533 32 HG3 GLU 4 1HG GLU 4 0.488 6.873 0.726 33 H ASN 5 HN ASN 5 2.117 6.007 -2.489 34 HA ASN 5 HA ASN 5 0.726 7.522 -4.578 35 HB2 ASN 5 2HB ASN 5 2.071 6.380 -6.328 36 HB3 ASN 5 1HB ASN 5 3.035 7.448 -5.318 37 HD21 ASN 5 1HD2 ASN 5 2.428 4.171 -6.262 38 HD22 ASN 5 2HD2 ASN 5 3.805 3.485 -5.502 39 H LEU 6 HN LEU 6 -0.675 6.339 -5.862 40 HA LEU 6 HA LEU 6 -2.047 4.301 -4.540 41 HB2 LEU 6 2HB LEU 6 -2.233 5.388 -7.307 42 HB3 LEU 6 1HB LEU 6 -3.183 4.003 -6.821 43 HG LEU 6 HG LEU 6 -3.288 6.648 -5.377 44 HD11 LEU 6 1HD1 LEU 6 -5.381 6.972 -6.528 45 HD12 LEU 6 2HD1 LEU 6 -5.148 5.468 -7.418 46 HD13 LEU 6 3HD1 LEU 6 -4.074 6.850 -7.715 47 HD21 LEU 6 1HD2 LEU 6 -5.018 4.199 -5.373 48 HD22 LEU 6 2HD2 LEU 6 -5.349 5.697 -4.508 49 HD23 LEU 6 3HD2 LEU 6 -3.954 4.720 -4.065 50 H ALA 7 HN ALA 7 -2.261 2.224 -4.734 51 HA ALA 7 HA ALA 7 -0.154 0.695 -5.951 52 HB1 ALA 7 1HB ALA 7 -2.666 -0.160 -4.508 53 HB2 ALA 7 2HB ALA 7 -1.074 0.039 -3.781 54 HB3 ALA 7 3HB ALA 7 -1.344 -1.228 -4.977 55 H ASP 8 HN ASP 8 -0.269 -0.206 -7.899 56 HA ASP 8 HA ASP 8 -2.749 0.026 -9.422 57 HB2 ASP 8 2HB ASP 8 -0.649 0.822 -10.443 58 HB3 ASP 8 1HB ASP 8 0.019 -0.801 -10.304 59 H THR 9 HN THR 9 -0.469 -2.340 -8.171 60 HA THR 9 HA THR 9 -1.573 -4.553 -9.479 61 HB THR 9 HB THR 9 0.074 -4.511 -6.951 62 HG1 THR 9 1HG THR 9 1.815 -4.165 -8.187 63 HG21 THR 9 1HG2 THR 9 0.934 -6.597 -7.840 64 HG22 THR 9 2HG2 THR 9 -0.083 -6.415 -9.277 65 HG23 THR 9 3HG2 THR 9 -0.828 -6.680 -7.692 66 H TYR 10 HN TYR 10 -2.491 -2.791 -6.646 67 HA TYR 10 HA TYR 10 -3.855 -5.007 -5.431 68 HB2 TYR 10 2HB TYR 10 -2.825 -3.020 -4.168 69 HB3 TYR 10 1HB TYR 10 -4.218 -2.095 -4.715 70 HD1 TYR 10 1HD TYR 10 -6.483 -2.611 -3.821 71 HD2 TYR 10 2HD TYR 10 -3.030 -4.688 -2.475 72 HE1 TYR 10 1HE TYR 10 -7.738 -3.445 -1.907 73 HE2 TYR 10 2HE TYR 10 -4.264 -5.532 -0.562 74 HH TYR 10 HH TYR 10 -6.257 -4.923 0.765 75 H LYS 11 HN LYS 11 -5.399 -5.739 -6.642 76 HA LYS 11 HA LYS 11 -7.307 -3.906 -7.831 77 HB2 LYS 11 2HB LYS 11 -8.052 -6.004 -9.095 78 HB3 LYS 11 1HB LYS 11 -6.468 -5.360 -9.489 79 HG2 LYS 11 2HG LYS 11 -5.485 -7.067 -7.939 80 HG3 LYS 11 1HG LYS 11 -7.094 -7.771 -7.798 81 HD2 LYS 11 2HD LYS 11 -7.135 -8.176 -10.199 82 HD3 LYS 11 1HD LYS 11 -5.550 -7.422 -10.368 83 HE2 LYS 11 2HE LYS 11 -4.607 -9.143 -8.859 84 HE3 LYS 11 1HE LYS 11 -6.184 -9.925 -8.802 85 HZ1 LYS 11 1HZ LYS 11 -4.508 -9.559 -11.231 86 HZ2 LYS 11 2HZ LYS 11 -6.034 -10.281 -11.198 87 HZ3 LYS 11 3HZ LYS 11 -4.749 -10.999 -10.386 88 H GLY 12 HN GLY 12 -8.848 -3.388 -6.537 89 HA2 GLY 12 2HA GLY 12 -11.006 -4.344 -5.725 90 HA3 GLY 12 1HA GLY 12 -9.992 -5.393 -4.734 91 HA PRO 13 HA PRO 13 -10.469 -1.206 -2.570 92 HB2 PRO 13 2HB PRO 13 -12.706 -2.197 -1.002 93 HB3 PRO 13 1HB PRO 13 -12.640 -0.761 -2.027 94 HG2 PRO 13 2HG PRO 13 -14.149 -2.938 -2.634 95 HG3 PRO 13 1HG PRO 13 -13.446 -1.878 -3.869 96 HD2 PRO 13 2HD PRO 13 -12.467 -4.532 -2.870 97 HD3 PRO 13 1HD PRO 13 -12.567 -3.921 -4.537 98 H CYS 14 HN CYS 14 -9.847 -0.870 -0.419 99 HA CYS 14 HA CYS 14 -8.672 -3.210 0.790 100 HB2 CYS 14 2HB CYS 14 -7.221 -1.294 0.593 101 HB3 CYS 14 1HB CYS 14 -8.381 -0.278 1.448 102 H PHE 15 HN PHE 15 -9.862 -4.326 2.082 103 HA PHE 15 HA PHE 15 -11.588 -2.952 3.992 104 HB2 PHE 15 2HB PHE 15 -11.495 -5.871 3.159 105 HB3 PHE 15 1HB PHE 15 -12.585 -5.211 4.377 106 HD1 PHE 15 1HD PHE 15 -11.955 -5.633 0.835 107 HD2 PHE 15 2HD PHE 15 -14.335 -3.591 3.712 108 HE1 PHE 15 1HE PHE 15 -13.569 -5.038 -0.921 109 HE2 PHE 15 2HE PHE 15 -15.948 -3.001 1.962 110 HZ PHE 15 HZ PHE 15 -15.570 -3.722 -0.359 111 H THR 16 HN THR 16 -9.166 -5.513 3.688 112 HA THR 16 HA THR 16 -8.477 -5.209 6.488 113 HB THR 16 HB THR 16 -7.220 -6.991 4.436 114 HG1 THR 16 1HG THR 16 -8.719 -8.545 4.987 115 HG21 THR 16 1HG2 THR 16 -6.557 -8.346 6.390 116 HG22 THR 16 2HG2 THR 16 -7.322 -7.163 7.450 117 HG23 THR 16 3HG2 THR 16 -5.926 -6.700 6.478 118 H THR 17 HN THR 17 -7.316 -3.441 6.741 119 HA THR 17 HA THR 17 -5.717 -2.081 4.932 120 HB THR 17 HB THR 17 -5.330 -2.124 7.916 121 HG1 THR 17 1HG THR 17 -7.340 -0.655 6.500 122 HG21 THR 17 1HG2 THR 17 -5.213 0.084 5.850 123 HG22 THR 17 2HG2 THR 17 -3.825 -0.705 6.601 124 HG23 THR 17 3HG2 THR 17 -4.918 0.273 7.580 125 H GLY 18 HN GLY 18 -5.056 -4.640 7.229 126 HA2 GLY 18 2HA GLY 18 -2.239 -4.470 7.289 127 HA3 GLY 18 1HA GLY 18 -3.195 -5.873 7.745 128 H SER 19 HN SER 19 -4.452 -6.180 5.186 129 HA SER 19 HA SER 19 -2.375 -7.718 3.959 130 HB2 SER 19 2HB SER 19 -4.715 -8.561 4.174 131 HB3 SER 19 1HB SER 19 -5.237 -7.312 3.045 132 HG SER 19 HG SER 19 -3.962 -9.695 2.598 133 H CYS 20 HN CYS 20 -3.955 -4.669 3.369 134 HA CYS 20 HA CYS 20 -2.967 -4.330 0.707 135 HB2 CYS 20 2HB CYS 20 -4.866 -3.014 1.402 136 HB3 CYS 20 1HB CYS 20 -3.972 -2.366 2.772 137 H ASP 21 HN ASP 21 -1.974 -3.326 3.912 138 HA ASP 21 HA ASP 21 0.373 -1.980 3.290 139 HB2 ASP 21 2HB ASP 21 -0.580 -1.910 5.493 140 HB3 ASP 21 1HB ASP 21 -0.407 -3.648 5.680 141 H ASP 22 HN ASP 22 -0.248 -5.351 3.927 142 HA ASP 22 HA ASP 22 2.366 -6.371 3.705 143 HB2 ASP 22 2HB ASP 22 0.477 -7.590 4.721 144 HB3 ASP 22 1HB ASP 22 -0.281 -7.713 3.143 145 H HIS 23 HN HIS 23 -0.148 -5.748 1.348 146 HA HIS 23 HA HIS 23 0.965 -7.074 -0.861 147 HB2 HIS 23 2HB HIS 23 -1.403 -6.357 -0.749 148 HB3 HIS 23 1HB HIS 23 -0.893 -4.678 -0.804 149 HD1 HIS 23 1HD HIS 23 -1.840 -7.481 -2.963 150 HD2 HIS 23 2HD HIS 23 0.287 -3.938 -3.359 151 HE1 HIS 23 1HE HIS 23 -1.696 -7.034 -5.422 152 H CYS 24 HN CYS 24 0.981 -3.614 -0.006 153 HA CYS 24 HA CYS 24 2.672 -2.835 -2.087 154 HB2 CYS 24 2HB CYS 24 2.377 -1.536 0.631 155 HB3 CYS 24 1HB CYS 24 3.082 -0.780 -0.792 156 H LYS 25 HN LYS 25 3.399 -4.026 1.138 157 HA LYS 25 HA LYS 25 6.180 -3.573 1.054 158 HB2 LYS 25 2HB LYS 25 4.513 -5.492 2.655 159 HB3 LYS 25 1HB LYS 25 6.257 -5.360 2.822 160 HG2 LYS 25 2HG LYS 25 6.065 -3.074 3.523 161 HG3 LYS 25 1HG LYS 25 4.325 -3.108 3.225 162 HD2 LYS 25 2HD LYS 25 4.006 -4.726 4.968 163 HD3 LYS 25 1HD LYS 25 5.750 -4.880 5.202 164 HE2 LYS 25 2HE LYS 25 5.900 -2.639 6.016 165 HE3 LYS 25 1HE LYS 25 4.227 -2.311 5.571 166 HZ1 LYS 25 1HZ LYS 25 3.473 -3.823 7.160 167 HZ2 LYS 25 2HZ LYS 25 4.495 -2.738 7.953 168 HZ3 LYS 25 3HZ LYS 25 5.030 -4.318 7.608 169 H ASN 26 HN ASN 26 4.348 -6.581 0.493 170 HA ASN 26 HA ASN 26 6.797 -7.928 -0.232 171 HB2 ASN 26 2HB ASN 26 3.954 -8.896 -0.136 172 HB3 ASN 26 1HB ASN 26 5.285 -9.879 -0.729 173 HD21 ASN 26 1HD2 ASN 26 3.785 -8.471 2.011 174 HD22 ASN 26 2HD2 ASN 26 4.693 -9.303 3.206 175 H LYS 27 HN LYS 27 3.748 -7.394 -1.963 176 HA LYS 27 HA LYS 27 4.732 -8.495 -4.345 177 HB2 LYS 27 2HB LYS 27 2.376 -8.498 -3.929 178 HB3 LYS 27 1HB LYS 27 2.337 -6.750 -3.788 179 HG2 LYS 27 2HG LYS 27 1.410 -7.477 -5.902 180 HG3 LYS 27 1HG LYS 27 2.878 -6.527 -6.143 181 HD2 LYS 27 2HD LYS 27 4.070 -8.826 -6.209 182 HD3 LYS 27 1HD LYS 27 2.455 -9.480 -6.483 183 HE2 LYS 27 2HE LYS 27 3.612 -9.070 -8.578 184 HE3 LYS 27 1HE LYS 27 2.203 -8.021 -8.436 185 HZ1 LYS 27 1HZ LYS 27 3.707 -6.198 -7.733 186 HZ2 LYS 27 2HZ LYS 27 4.139 -6.809 -9.240 187 HZ3 LYS 27 3HZ LYS 27 5.016 -7.266 -7.877 188 H GLU 28 HN GLU 28 4.395 -5.194 -3.276 189 HA GLU 28 HA GLU 28 5.566 -4.323 -5.792 190 HB2 GLU 28 2HB GLU 28 4.309 -2.739 -3.577 191 HB3 GLU 28 1HB GLU 28 4.985 -2.033 -5.037 192 HG2 GLU 28 2HG GLU 28 2.716 -4.002 -4.914 193 HG3 GLU 28 1HG GLU 28 2.583 -2.272 -5.234 194 H HIS 29 HN HIS 29 6.729 -5.199 -2.860 195 HA HIS 29 HA HIS 29 8.734 -5.089 -1.823 196 HB2 HIS 29 2HB HIS 29 9.699 -3.849 -4.421 197 HB3 HIS 29 1HB HIS 29 10.747 -4.419 -3.133 198 HD1 HIS 29 1HD HIS 29 9.618 -5.449 -6.322 199 HD2 HIS 29 2HD HIS 29 10.069 -7.368 -2.662 200 HE1 HIS 29 1HE HIS 29 9.826 -7.892 -6.851 201 H LEU 30 HN LEU 30 6.867 -2.826 -1.628 202 HA LEU 30 HA LEU 30 8.642 -0.530 -1.346 203 HB2 LEU 30 2HB LEU 30 5.644 -0.676 -1.101 204 HB3 LEU 30 1HB LEU 30 6.610 0.784 -1.124 205 HG LEU 30 HG LEU 30 6.193 -1.142 -3.399 206 HD11 LEU 30 1HD1 LEU 30 5.319 1.708 -3.030 207 HD12 LEU 30 2HD1 LEU 30 4.293 0.269 -3.004 208 HD13 LEU 30 3HD1 LEU 30 5.109 0.743 -4.490 209 HD21 LEU 30 1HD2 LEU 30 7.498 0.456 -4.760 210 HD22 LEU 30 2HD2 LEU 30 8.461 -0.324 -3.512 211 HD23 LEU 30 3HD2 LEU 30 7.910 1.335 -3.286 212 H ARG 31 HN ARG 31 7.746 0.944 0.580 213 HA ARG 31 HA ARG 31 8.701 -0.330 2.907 214 HB2 ARG 31 2HB ARG 31 9.122 2.022 2.553 215 HB3 ARG 31 1HB ARG 31 7.395 2.360 2.535 216 HG2 ARG 31 2HG ARG 31 7.269 1.620 4.879 217 HG3 ARG 31 1HG ARG 31 9.018 1.408 4.872 218 HD2 ARG 31 2HD ARG 31 9.306 3.789 4.381 219 HD3 ARG 31 1HD ARG 31 7.557 3.987 4.347 220 HE ARG 31 HE ARG 31 7.851 2.948 6.728 221 HH11 ARG 31 1HH1 ARG 31 9.898 5.474 5.264 222 HH12 ARG 31 2HH1 ARG 31 10.090 6.310 6.727 223 HH21 ARG 31 1HH2 ARG 31 8.188 4.082 8.713 224 HH22 ARG 31 2HH2 ARG 31 9.118 5.499 8.742 225 H SER 32 HN SER 32 5.455 1.051 2.233 226 HA SER 32 HA SER 32 4.211 -1.009 3.844 227 HB2 SER 32 2HB SER 32 4.075 1.907 4.678 228 HB3 SER 32 1HB SER 32 3.167 0.584 5.409 229 HG SER 32 HG SER 32 5.736 -0.079 5.356 230 H GLY 33 HN GLY 33 1.734 -0.489 3.946 231 HA2 GLY 33 2HA GLY 33 0.919 1.038 1.583 232 HA3 GLY 33 1HA GLY 33 0.314 -0.600 1.801 233 H ARG 34 HN ARG 34 -0.882 2.266 1.877 234 HA ARG 34 HA ARG 34 -2.205 1.906 4.451 235 HB2 ARG 34 2HB ARG 34 -1.464 4.487 3.087 236 HB3 ARG 34 1HB ARG 34 -2.507 4.376 4.495 237 HG2 ARG 34 2HG ARG 34 -0.647 3.362 5.753 238 HG3 ARG 34 1HG ARG 34 0.389 3.577 4.338 239 HD2 ARG 34 2HD ARG 34 0.028 5.978 4.431 240 HD3 ARG 34 1HD ARG 34 -1.044 5.769 5.815 241 HE ARG 34 HE ARG 34 1.632 4.727 6.132 242 HH11 ARG 34 1HH1 ARG 34 -0.505 7.489 6.629 243 HH12 ARG 34 2HH1 ARG 34 0.395 8.147 7.920 244 HH21 ARG 34 1HH2 ARG 34 2.876 5.602 7.864 245 HH22 ARG 34 2HH2 ARG 34 2.408 7.042 8.636 246 H CYS 35 HN CYS 35 -4.352 2.280 4.526 247 HA CYS 35 HA CYS 35 -5.696 2.404 1.920 248 HB2 CYS 35 2HB CYS 35 -6.724 1.330 4.551 249 HB3 CYS 35 1HB CYS 35 -7.513 1.195 2.976 250 H ARG 36 HN ARG 36 -6.544 4.221 1.498 251 HA ARG 36 HA ARG 36 -6.920 6.145 3.647 252 HB2 ARG 36 2HB ARG 36 -6.896 6.454 0.667 253 HB3 ARG 36 1HB ARG 36 -7.143 7.797 1.788 254 HG2 ARG 36 2HG ARG 36 -4.676 6.065 1.585 255 HG3 ARG 36 1HG ARG 36 -4.838 7.702 0.953 256 HD2 ARG 36 2HD ARG 36 -5.021 6.888 3.853 257 HD3 ARG 36 1HD ARG 36 -3.641 7.668 3.084 258 HE ARG 36 HE ARG 36 -5.794 9.296 2.598 259 HH11 ARG 36 1HH1 ARG 36 -4.106 8.115 5.488 260 HH12 ARG 36 2HH1 ARG 36 -4.443 9.515 6.401 261 HH21 ARG 36 1HH2 ARG 36 -6.271 11.181 3.892 262 HH22 ARG 36 2HH2 ARG 36 -5.679 11.274 5.487 263 H ASP 37 HN ASP 37 -8.763 7.799 2.961 264 HA ASP 37 HA ASP 37 -11.151 6.826 3.876 265 HB2 ASP 37 2HB ASP 37 -10.533 9.203 3.791 266 HB3 ASP 37 1HB ASP 37 -10.747 9.191 2.049 267 H ASP 38 HN ASP 38 -10.127 7.000 0.560 268 HA ASP 38 HA ASP 38 -12.664 6.381 -0.652 269 HB2 ASP 38 2HB ASP 38 -9.855 6.455 -1.682 270 HB3 ASP 38 1HB ASP 38 -11.122 5.732 -2.651 271 H PHE 39 HN PHE 39 -10.807 4.430 1.222 272 HA PHE 39 HA PHE 39 -10.518 2.202 1.518 273 HB2 PHE 39 2HB PHE 39 -12.734 2.022 -0.543 274 HB3 PHE 39 1HB PHE 39 -11.948 0.583 0.075 275 HD1 PHE 39 1HD PHE 39 -12.625 -0.376 2.082 276 HD2 PHE 39 2HD PHE 39 -13.984 3.529 1.070 277 HE1 PHE 39 1HE PHE 39 -14.240 -0.472 3.924 278 HE2 PHE 39 2HE PHE 39 -15.605 3.438 2.928 279 HZ PHE 39 HZ PHE 39 -15.730 1.431 4.352 280 H ARG 40 HN ARG 40 -9.237 3.848 -0.646 281 HA ARG 40 HA ARG 40 -8.391 1.677 -2.399 282 HB2 ARG 40 2HB ARG 40 -9.264 3.840 -3.401 283 HB3 ARG 40 1HB ARG 40 -7.830 4.631 -2.767 284 HG2 ARG 40 2HG ARG 40 -7.555 4.121 -5.113 285 HG3 ARG 40 1HG ARG 40 -6.434 3.165 -4.138 286 HD2 ARG 40 2HD ARG 40 -7.946 1.242 -4.289 287 HD3 ARG 40 1HD ARG 40 -9.059 2.204 -5.263 288 HE ARG 40 HE ARG 40 -6.949 2.393 -6.741 289 HH11 ARG 40 1HH1 ARG 40 -8.239 -0.502 -5.120 290 HH12 ARG 40 2HH1 ARG 40 -7.495 -1.584 -6.204 291 HH21 ARG 40 1HH2 ARG 40 -6.060 0.883 -8.276 292 HH22 ARG 40 2HH2 ARG 40 -6.276 -0.801 -8.066 293 H CYS 41 HN CYS 41 -6.103 1.437 -2.835 294 HA CYS 41 HA CYS 41 -4.632 1.748 -0.378 295 HB2 CYS 41 2HB CYS 41 -4.402 -0.102 -2.702 296 HB3 CYS 41 1HB CYS 41 -3.058 0.093 -1.587 297 H TRP 42 HN TRP 42 -3.311 3.241 -0.121 298 HA TRP 42 HA TRP 42 -1.763 4.299 -2.359 299 HB2 TRP 42 2HB TRP 42 -2.996 5.516 0.031 300 HB3 TRP 42 1HB TRP 42 -1.339 6.006 -0.263 301 HD1 TRP 42 1HD TRP 42 -0.881 7.478 -2.476 302 HE1 TRP 42 1HE TRP 42 -2.416 8.961 -3.887 303 HE3 TRP 42 3HE TRP 42 -5.413 5.692 -0.910 304 HZ2 TRP 42 2HZ TRP 42 -5.175 9.347 -4.294 305 HZ3 TRP 42 3HZ TRP 42 -7.460 6.692 -1.869 306 HH2 TRP 42 2HH TRP 42 -7.332 8.477 -3.522 307 H CYS 43 HN CYS 43 0.104 3.266 -2.395 308 HA CYS 43 HA CYS 43 1.172 2.003 -0.059 309 HB2 CYS 43 2HB CYS 43 2.316 2.278 -2.842 310 HB3 CYS 43 1HB CYS 43 2.964 1.263 -1.564 311 H THR 44 HN THR 44 2.954 2.642 1.037 312 HA THR 44 HA THR 44 3.928 5.328 0.421 313 HB THR 44 HB THR 44 3.893 3.849 3.068 314 HG1 THR 44 1HG THR 44 1.935 4.976 1.805 315 HG21 THR 44 1HG2 THR 44 4.557 6.735 2.403 316 HG22 THR 44 2HG2 THR 44 5.722 5.500 2.883 317 HG23 THR 44 3HG2 THR 44 4.495 6.044 4.024 318 H LYS 45 HN LYS 45 5.905 5.283 -0.394 319 HA LYS 45 HA LYS 45 7.717 3.186 0.529 320 HB2 LYS 45 2HB LYS 45 8.668 2.963 -1.689 321 HB3 LYS 45 1HB LYS 45 6.930 2.746 -1.809 322 HG2 LYS 45 2HG LYS 45 6.781 5.128 -2.564 323 HG3 LYS 45 1HG LYS 45 8.542 5.144 -2.627 324 HD2 LYS 45 2HD LYS 45 8.383 3.149 -4.172 325 HD3 LYS 45 1HD LYS 45 6.649 3.442 -4.237 326 HE2 LYS 45 2HE LYS 45 8.860 5.280 -5.149 327 HE3 LYS 45 1HE LYS 45 7.675 4.454 -6.150 328 HZ1 LYS 45 1HZ LYS 45 5.943 5.821 -4.985 329 HZ2 LYS 45 2HZ LYS 45 7.022 6.669 -5.952 330 HZ3 LYS 45 3HZ LYS 45 7.222 6.700 -4.281 331 H ASN 46 HN ASN 46 10.053 3.943 0.001 332 HA ASN 46 HA ASN 46 10.144 6.683 0.962 333 HB2 ASN 46 2HB ASN 46 12.363 4.620 0.939 334 HB3 ASN 46 1HB ASN 46 12.495 6.248 1.582 335 HD21 ASN 46 1HD2 ASN 46 11.461 3.046 2.155 336 HD22 ASN 46 2HD2 ASN 46 10.969 3.255 3.784 337 H CYS 47 HN CYS 47 10.500 8.199 -0.358 338 HA CYS 47 HA CYS 47 11.988 7.706 -2.813 339 HB2 CYS 47 2HB CYS 47 9.881 9.767 -2.105 340 HB3 CYS 47 1HB CYS 47 10.889 9.902 -3.539 Start of MODEL 14 1 H1 LYS 1 1HT LYS 1 11.859 9.961 4.523 2 H2 LYS 1 2HT LYS 1 12.751 11.343 4.062 3 H3 LYS 1 3HT LYS 1 12.508 10.064 2.988 4 HA LYS 1 HA LYS 1 10.292 11.660 4.033 5 HB2 LYS 1 2HB LYS 1 11.833 12.962 2.573 6 HB3 LYS 1 1HB LYS 1 11.652 11.732 1.335 7 HG2 LYS 1 2HG LYS 1 9.206 12.231 1.286 8 HG3 LYS 1 1HG LYS 1 9.516 13.581 2.378 9 HD2 LYS 1 2HD LYS 1 10.733 13.217 -0.359 10 HD3 LYS 1 1HD LYS 1 9.403 14.306 0.032 11 HE2 LYS 1 2HE LYS 1 10.820 15.590 1.475 12 HE3 LYS 1 1HE LYS 1 12.152 14.461 1.263 13 HZ1 LYS 1 1HZ LYS 1 12.134 15.036 -1.115 14 HZ2 LYS 1 2HZ LYS 1 12.521 16.319 -0.126 15 HZ3 LYS 1 3HZ LYS 1 10.985 16.231 -0.822 16 H THR 2 HN THR 2 8.344 10.813 3.397 17 HA THR 2 HA THR 2 8.483 8.457 1.697 18 HB THR 2 HB THR 2 6.274 7.917 2.909 19 HG1 THR 2 1HG THR 2 5.834 9.023 4.698 20 HG21 THR 2 1HG2 THR 2 8.334 6.657 3.154 21 HG22 THR 2 2HG2 THR 2 7.505 6.786 4.712 22 HG23 THR 2 3HG2 THR 2 8.917 7.794 4.368 23 H CYS 3 HN CYS 3 7.138 8.338 -0.002 24 HA CYS 3 HA CYS 3 5.094 10.388 -0.159 25 HB2 CYS 3 2HB CYS 3 5.393 10.670 -2.558 26 HB3 CYS 3 1HB CYS 3 6.944 10.926 -1.790 27 H GLU 4 HN GLU 4 3.208 9.695 -1.383 28 HA GLU 4 HA GLU 4 2.930 6.794 -1.132 29 HB2 GLU 4 2HB GLU 4 2.088 8.208 0.763 30 HB3 GLU 4 1HB GLU 4 0.932 8.893 -0.360 31 HG2 GLU 4 2HG GLU 4 -0.088 6.776 -0.667 32 HG3 GLU 4 1HG GLU 4 1.129 5.987 0.344 33 H ASN 5 HN ASN 5 1.735 5.845 -2.725 34 HA ASN 5 HA ASN 5 0.319 7.476 -4.676 35 HB2 ASN 5 2HB ASN 5 2.657 7.399 -5.503 36 HB3 ASN 5 1HB ASN 5 2.637 5.648 -5.402 37 HD21 ASN 5 1HD2 ASN 5 1.488 8.442 -7.152 38 HD22 ASN 5 2HD2 ASN 5 0.989 7.575 -8.558 39 H LEU 6 HN LEU 6 -1.127 6.192 -5.959 40 HA LEU 6 HA LEU 6 -2.385 4.139 -4.573 41 HB2 LEU 6 2HB LEU 6 -2.653 5.236 -7.319 42 HB3 LEU 6 1HB LEU 6 -3.475 3.746 -6.915 43 HG LEU 6 HG LEU 6 -3.857 6.304 -5.355 44 HD11 LEU 6 1HD1 LEU 6 -5.961 6.488 -6.515 45 HD12 LEU 6 2HD1 LEU 6 -5.583 5.082 -7.502 46 HD13 LEU 6 3HD1 LEU 6 -4.641 6.578 -7.689 47 HD21 LEU 6 1HD2 LEU 6 -4.369 4.253 -4.154 48 HD22 LEU 6 2HD2 LEU 6 -5.378 3.720 -5.496 49 HD23 LEU 6 3HD2 LEU 6 -5.834 5.142 -4.561 50 H ALA 7 HN ALA 7 -2.647 2.037 -4.849 51 HA ALA 7 HA ALA 7 -0.539 0.537 -6.162 52 HB1 ALA 7 1HB ALA 7 -2.882 -0.327 -4.452 53 HB2 ALA 7 2HB ALA 7 -1.222 -0.116 -3.902 54 HB3 ALA 7 3HB ALA 7 -1.617 -1.403 -5.039 55 H ASP 8 HN ASP 8 -0.797 -0.096 -8.168 56 HA ASP 8 HA ASP 8 -3.246 0.316 -9.626 57 HB2 ASP 8 2HB ASP 8 -1.135 0.872 -10.668 58 HB3 ASP 8 1HB ASP 8 -0.562 -0.777 -10.474 59 H THR 9 HN THR 9 -1.319 -2.525 -8.705 60 HA THR 9 HA THR 9 -2.872 -4.374 -10.131 61 HB THR 9 HB THR 9 -1.019 -4.868 -7.815 62 HG1 THR 9 1HG THR 9 0.607 -4.834 -9.328 63 HG21 THR 9 1HG2 THR 9 -2.276 -6.786 -8.640 64 HG22 THR 9 2HG2 THR 9 -0.560 -6.936 -9.045 65 HG23 THR 9 3HG2 THR 9 -1.726 -6.438 -10.280 66 H TYR 10 HN TYR 10 -2.873 -3.112 -6.850 67 HA TYR 10 HA TYR 10 -4.516 -5.139 -5.743 68 HB2 TYR 10 2HB TYR 10 -3.074 -3.629 -4.357 69 HB3 TYR 10 1HB TYR 10 -4.166 -2.302 -4.729 70 HD1 TYR 10 1HD TYR 10 -6.604 -2.497 -3.947 71 HD2 TYR 10 2HD TYR 10 -3.531 -5.101 -2.580 72 HE1 TYR 10 1HE TYR 10 -8.004 -3.130 -2.065 73 HE2 TYR 10 2HE TYR 10 -4.924 -5.749 -0.681 74 HH TYR 10 HH TYR 10 -6.892 -4.607 0.611 75 H LYS 11 HN LYS 11 -6.485 -5.498 -6.297 76 HA LYS 11 HA LYS 11 -8.186 -3.264 -7.063 77 HB2 LYS 11 2HB LYS 11 -9.458 -4.991 -8.389 78 HB3 LYS 11 1HB LYS 11 -7.843 -4.611 -8.961 79 HG2 LYS 11 2HG LYS 11 -7.009 -6.660 -7.839 80 HG3 LYS 11 1HG LYS 11 -8.671 -7.054 -7.401 81 HD2 LYS 11 2HD LYS 11 -8.023 -8.273 -9.390 82 HD3 LYS 11 1HD LYS 11 -9.263 -7.087 -9.786 83 HE2 LYS 11 2HE LYS 11 -7.548 -7.110 -11.486 84 HE3 LYS 11 1HE LYS 11 -7.524 -5.567 -10.658 85 HZ1 LYS 11 1HZ LYS 11 -5.637 -7.828 -10.159 86 HZ2 LYS 11 2HZ LYS 11 -5.560 -6.320 -9.405 87 HZ3 LYS 11 3HZ LYS 11 -5.308 -6.447 -11.049 88 H GLY 12 HN GLY 12 -10.060 -3.014 -6.059 89 HA2 GLY 12 2HA GLY 12 -11.980 -3.967 -4.912 90 HA3 GLY 12 1HA GLY 12 -10.857 -5.034 -4.066 91 HA PRO 13 HA PRO 13 -11.281 -1.027 -1.681 92 HB2 PRO 13 2HB PRO 13 -13.256 -1.900 0.133 93 HB3 PRO 13 1HB PRO 13 -13.483 -0.752 -1.184 94 HG2 PRO 13 2HG PRO 13 -14.586 -3.348 -0.983 95 HG3 PRO 13 1HG PRO 13 -14.644 -2.279 -2.387 96 HD2 PRO 13 2HD PRO 13 -12.893 -4.602 -1.846 97 HD3 PRO 13 1HD PRO 13 -13.405 -3.911 -3.399 98 H CYS 14 HN CYS 14 -10.140 -0.757 0.178 99 HA CYS 14 HA CYS 14 -8.860 -3.045 1.260 100 HB2 CYS 14 2HB CYS 14 -7.544 -1.057 1.148 101 HB3 CYS 14 1HB CYS 14 -8.730 -0.142 2.074 102 H PHE 15 HN PHE 15 -9.785 -4.376 2.565 103 HA PHE 15 HA PHE 15 -11.716 -3.444 4.527 104 HB2 PHE 15 2HB PHE 15 -10.759 -6.269 3.956 105 HB3 PHE 15 1HB PHE 15 -12.077 -5.826 5.030 106 HD1 PHE 15 1HD PHE 15 -14.011 -4.454 3.920 107 HD2 PHE 15 2HD PHE 15 -11.229 -6.860 1.780 108 HE1 PHE 15 1HE PHE 15 -15.592 -4.614 2.054 109 HE2 PHE 15 2HE PHE 15 -12.815 -7.023 -0.093 110 HZ PHE 15 HZ PHE 15 -14.994 -5.900 0.038 111 H THR 16 HN THR 16 -8.940 -5.687 4.650 112 HA THR 16 HA THR 16 -8.305 -4.670 7.303 113 HB THR 16 HB THR 16 -7.087 -7.006 5.827 114 HG1 THR 16 1HG THR 16 -9.504 -6.766 7.277 115 HG21 THR 16 1HG2 THR 16 -6.547 -7.799 8.102 116 HG22 THR 16 2HG2 THR 16 -7.286 -6.349 8.779 117 HG23 THR 16 3HG2 THR 16 -5.833 -6.217 7.787 118 H THR 17 HN THR 17 -6.802 -3.061 7.323 119 HA THR 17 HA THR 17 -5.310 -2.229 5.140 120 HB THR 17 HB THR 17 -4.813 -1.707 8.080 121 HG1 THR 17 1HG THR 17 -6.248 -0.396 6.031 122 HG21 THR 17 1HG2 THR 17 -3.883 -0.145 5.648 123 HG22 THR 17 2HG2 THR 17 -2.844 -1.123 6.682 124 HG23 THR 17 3HG2 THR 17 -3.626 0.318 7.333 125 H GLY 18 HN GLY 18 -4.456 -4.502 7.677 126 HA2 GLY 18 2HA GLY 18 -1.725 -4.737 7.219 127 HA3 GLY 18 1HA GLY 18 -2.750 -6.027 7.828 128 H SER 19 HN SER 19 -4.403 -6.200 5.431 129 HA SER 19 HA SER 19 -2.816 -7.962 3.873 130 HB2 SER 19 2HB SER 19 -5.512 -6.790 3.184 131 HB3 SER 19 1HB SER 19 -4.845 -8.340 2.661 132 HG SER 19 HG SER 19 -5.995 -8.994 4.289 133 H CYS 20 HN CYS 20 -3.939 -4.665 3.563 134 HA CYS 20 HA CYS 20 -3.181 -4.266 0.843 135 HB2 CYS 20 2HB CYS 20 -4.917 -2.907 1.872 136 HB3 CYS 20 1HB CYS 20 -3.789 -2.337 3.092 137 H ASP 21 HN ASP 21 -1.750 -3.566 3.988 138 HA ASP 21 HA ASP 21 0.604 -2.340 3.061 139 HB2 ASP 21 2HB ASP 21 -0.039 -2.083 5.365 140 HB3 ASP 21 1HB ASP 21 -0.005 -3.823 5.619 141 H ASP 22 HN ASP 22 -0.249 -5.686 3.650 142 HA ASP 22 HA ASP 22 2.245 -6.890 3.188 143 HB2 ASP 22 2HB ASP 22 0.287 -8.162 4.011 144 HB3 ASP 22 1HB ASP 22 -0.497 -7.934 2.456 145 H HIS 23 HN HIS 23 -0.321 -5.924 0.951 146 HA HIS 23 HA HIS 23 0.871 -6.928 -1.377 147 HB2 HIS 23 2HB HIS 23 -1.522 -6.259 -1.238 148 HB3 HIS 23 1HB HIS 23 -1.031 -4.579 -1.097 149 HD1 HIS 23 1HD HIS 23 -1.538 -7.298 -3.612 150 HD2 HIS 23 2HD HIS 23 -0.093 -3.412 -3.457 151 HE1 HIS 23 1HE HIS 23 -1.342 -6.547 -6.007 152 H CYS 24 HN CYS 24 0.981 -3.725 0.110 153 HA CYS 24 HA CYS 24 2.640 -2.665 -1.877 154 HB2 CYS 24 2HB CYS 24 2.213 -1.694 0.942 155 HB3 CYS 24 1HB CYS 24 3.002 -0.779 -0.335 156 H LYS 25 HN LYS 25 3.467 -4.230 1.239 157 HA LYS 25 HA LYS 25 6.268 -3.622 0.927 158 HB2 LYS 25 2HB LYS 25 5.021 -5.727 2.689 159 HB3 LYS 25 1HB LYS 25 6.691 -5.221 2.743 160 HG2 LYS 25 2HG LYS 25 5.686 -2.900 3.352 161 HG3 LYS 25 1HG LYS 25 4.240 -3.842 3.754 162 HD2 LYS 25 2HD LYS 25 5.808 -5.376 5.071 163 HD3 LYS 25 1HD LYS 25 7.015 -4.116 4.895 164 HE2 LYS 25 2HE LYS 25 4.399 -4.006 6.382 165 HE3 LYS 25 1HE LYS 25 6.023 -3.850 7.036 166 HZ1 LYS 25 1HZ LYS 25 5.129 -1.712 6.976 167 HZ2 LYS 25 2HZ LYS 25 4.420 -1.968 5.507 168 HZ3 LYS 25 3HZ LYS 25 6.118 -1.728 5.590 169 H ASN 26 HN ASN 26 4.362 -6.584 0.575 170 HA ASN 26 HA ASN 26 6.707 -8.111 -0.139 171 HB2 ASN 26 2HB ASN 26 3.826 -8.856 0.313 172 HB3 ASN 26 1HB ASN 26 5.014 -10.013 -0.274 173 HD21 ASN 26 1HD2 ASN 26 3.437 -9.723 2.365 174 HD22 ASN 26 2HD2 ASN 26 4.681 -9.836 3.530 175 H LYS 27 HN LYS 27 3.840 -6.926 -1.790 176 HA LYS 27 HA LYS 27 4.628 -8.404 -4.149 177 HB2 LYS 27 2HB LYS 27 2.166 -6.810 -3.472 178 HB3 LYS 27 1HB LYS 27 2.496 -7.292 -5.121 179 HG2 LYS 27 2HG LYS 27 0.900 -8.802 -4.026 180 HG3 LYS 27 1HG LYS 27 2.364 -9.649 -4.490 181 HD2 LYS 27 2HD LYS 27 3.142 -9.611 -2.190 182 HD3 LYS 27 1HD LYS 27 1.746 -8.661 -1.695 183 HE2 LYS 27 2HE LYS 27 0.260 -10.492 -2.299 184 HE3 LYS 27 1HE LYS 27 1.629 -11.427 -2.895 185 HZ1 LYS 27 1HZ LYS 27 2.503 -11.541 -0.667 186 HZ2 LYS 27 2HZ LYS 27 0.928 -12.106 -0.658 187 HZ3 LYS 27 3HZ LYS 27 1.265 -10.577 -0.049 188 H GLU 28 HN GLU 28 4.015 -5.036 -3.257 189 HA GLU 28 HA GLU 28 5.114 -4.088 -5.756 190 HB2 GLU 28 2HB GLU 28 4.079 -2.603 -3.354 191 HB3 GLU 28 1HB GLU 28 4.593 -1.843 -4.848 192 HG2 GLU 28 2HG GLU 28 2.372 -3.860 -4.633 193 HG3 GLU 28 1HG GLU 28 2.149 -2.110 -4.689 194 H HIS 29 HN HIS 29 6.373 -4.865 -2.753 195 HA HIS 29 HA HIS 29 8.383 -4.733 -1.792 196 HB2 HIS 29 2HB HIS 29 9.206 -4.049 -4.600 197 HB3 HIS 29 1HB HIS 29 10.384 -4.101 -3.292 198 HD1 HIS 29 1HD HIS 29 11.375 -6.349 -2.816 199 HD2 HIS 29 2HD HIS 29 7.829 -6.595 -4.961 200 HE1 HIS 29 1HE HIS 29 11.087 -8.782 -3.396 201 H LEU 30 HN LEU 30 6.671 -2.493 -1.638 202 HA LEU 30 HA LEU 30 8.561 -0.289 -1.458 203 HB2 LEU 30 2HB LEU 30 5.553 -0.306 -1.254 204 HB3 LEU 30 1HB LEU 30 6.555 1.125 -1.105 205 HG LEU 30 HG LEU 30 6.181 -0.576 -3.565 206 HD11 LEU 30 1HD1 LEU 30 5.252 1.481 -4.516 207 HD12 LEU 30 2HD1 LEU 30 5.385 2.253 -2.935 208 HD13 LEU 30 3HD1 LEU 30 4.322 0.863 -3.157 209 HD21 LEU 30 1HD2 LEU 30 7.996 1.803 -3.143 210 HD22 LEU 30 2HD2 LEU 30 7.588 1.101 -4.700 211 HD23 LEU 30 3HD2 LEU 30 8.483 0.146 -3.521 212 H ARG 31 HN ARG 31 7.561 1.198 0.521 213 HA ARG 31 HA ARG 31 8.730 -0.145 2.726 214 HB2 ARG 31 2HB ARG 31 9.186 2.185 2.404 215 HB3 ARG 31 1HB ARG 31 7.476 2.573 2.446 216 HG2 ARG 31 2HG ARG 31 7.372 2.011 4.793 217 HG3 ARG 31 1HG ARG 31 9.068 1.519 4.774 218 HD2 ARG 31 2HD ARG 31 9.762 3.762 4.253 219 HD3 ARG 31 1HD ARG 31 8.090 4.274 4.057 220 HE ARG 31 HE ARG 31 8.049 3.406 6.531 221 HH11 ARG 31 1HH1 ARG 31 10.595 5.429 5.023 222 HH12 ARG 31 2HH1 ARG 31 10.777 6.404 6.398 223 HH21 ARG 31 1HH2 ARG 31 8.352 4.808 8.384 224 HH22 ARG 31 2HH2 ARG 31 9.492 6.061 8.326 225 H SER 32 HN SER 32 5.424 1.168 2.226 226 HA SER 32 HA SER 32 4.361 -0.893 3.934 227 HB2 SER 32 2HB SER 32 5.230 0.889 5.513 228 HB3 SER 32 1HB SER 32 4.109 2.019 4.768 229 HG SER 32 HG SER 32 2.990 -0.366 5.708 230 H GLY 33 HN GLY 33 1.893 -0.509 4.102 231 HA2 GLY 33 2HA GLY 33 0.933 1.009 1.778 232 HA3 GLY 33 1HA GLY 33 0.335 -0.611 2.100 233 H ARG 34 HN ARG 34 -0.973 2.096 2.020 234 HA ARG 34 HA ARG 34 -2.281 1.907 4.620 235 HB2 ARG 34 2HB ARG 34 -1.472 4.419 3.159 236 HB3 ARG 34 1HB ARG 34 -2.545 4.378 4.547 237 HG2 ARG 34 2HG ARG 34 0.336 3.510 4.511 238 HG3 ARG 34 1HG ARG 34 -0.291 5.019 5.179 239 HD2 ARG 34 2HD ARG 34 -1.659 3.721 6.760 240 HD3 ARG 34 1HD ARG 34 -0.988 2.233 6.103 241 HE ARG 34 HE ARG 34 0.592 4.286 7.456 242 HH11 ARG 34 1HH1 ARG 34 0.031 0.877 6.637 243 HH12 ARG 34 2HH1 ARG 34 1.048 0.259 7.847 244 HH21 ARG 34 1HH2 ARG 34 2.035 3.443 9.104 245 HH22 ARG 34 2HH2 ARG 34 2.232 1.762 9.286 246 H CYS 35 HN CYS 35 -4.414 2.430 4.626 247 HA CYS 35 HA CYS 35 -5.726 2.433 2.006 248 HB2 CYS 35 2HB CYS 35 -6.872 1.666 4.700 249 HB3 CYS 35 1HB CYS 35 -7.575 1.380 3.106 250 H ARG 36 HN ARG 36 -6.562 4.273 1.496 251 HA ARG 36 HA ARG 36 -6.812 6.275 3.590 252 HB2 ARG 36 2HB ARG 36 -6.599 6.539 0.617 253 HB3 ARG 36 1HB ARG 36 -6.816 7.921 1.712 254 HG2 ARG 36 2HG ARG 36 -4.487 6.000 1.683 255 HG3 ARG 36 1HG ARG 36 -4.470 7.635 1.027 256 HD2 ARG 36 2HD ARG 36 -4.843 8.555 3.242 257 HD3 ARG 36 1HD ARG 36 -4.990 6.936 3.921 258 HE ARG 36 HE ARG 36 -2.511 7.475 2.551 259 HH11 ARG 36 1HH1 ARG 36 -4.214 7.590 5.661 260 HH12 ARG 36 2HH1 ARG 36 -2.817 7.437 6.604 261 HH21 ARG 36 1HH2 ARG 36 -0.601 7.265 3.824 262 HH22 ARG 36 2HH2 ARG 36 -0.675 7.281 5.532 263 H ASP 37 HN ASP 37 -8.530 8.058 2.744 264 HA ASP 37 HA ASP 37 -10.983 6.981 3.580 265 HB2 ASP 37 2HB ASP 37 -11.911 9.177 3.326 266 HB3 ASP 37 1HB ASP 37 -10.278 9.325 3.949 267 H ASP 38 HN ASP 38 -9.712 7.067 0.468 268 HA ASP 38 HA ASP 38 -12.330 6.818 -0.797 269 HB2 ASP 38 2HB ASP 38 -9.540 6.737 -1.959 270 HB3 ASP 38 1HB ASP 38 -10.982 6.420 -2.915 271 H PHE 39 HN PHE 39 -10.515 4.889 0.999 272 HA PHE 39 HA PHE 39 -10.355 2.745 1.470 273 HB2 PHE 39 2HB PHE 39 -12.841 2.571 -0.220 274 HB3 PHE 39 1HB PHE 39 -12.174 1.173 0.622 275 HD1 PHE 39 1HD PHE 39 -13.885 4.364 0.990 276 HD2 PHE 39 2HD PHE 39 -12.189 1.058 3.041 277 HE1 PHE 39 1HE PHE 39 -15.011 5.069 3.054 278 HE2 PHE 39 2HE PHE 39 -13.311 1.758 5.111 279 HZ PHE 39 HZ PHE 39 -14.726 3.765 5.120 280 H ARG 40 HN ARG 40 -9.187 3.824 -1.031 281 HA ARG 40 HA ARG 40 -8.629 1.307 -2.409 282 HB2 ARG 40 2HB ARG 40 -9.287 3.560 -3.574 283 HB3 ARG 40 1HB ARG 40 -7.630 4.030 -3.232 284 HG2 ARG 40 2HG ARG 40 -7.795 3.221 -5.484 285 HG3 ARG 40 1HG ARG 40 -6.844 2.086 -4.523 286 HD2 ARG 40 2HD ARG 40 -8.451 0.940 -5.994 287 HD3 ARG 40 1HD ARG 40 -8.787 0.615 -4.299 288 HE ARG 40 HE ARG 40 -10.202 2.826 -5.516 289 HH11 ARG 40 1HH1 ARG 40 -10.341 -0.627 -4.743 290 HH12 ARG 40 2HH1 ARG 40 -12.041 -0.663 -4.653 291 HH21 ARG 40 1HH2 ARG 40 -12.579 2.738 -5.354 292 HH22 ARG 40 2HH2 ARG 40 -13.310 1.245 -4.988 293 H CYS 41 HN CYS 41 -6.202 0.966 -2.919 294 HA CYS 41 HA CYS 41 -4.819 1.462 -0.454 295 HB2 CYS 41 2HB CYS 41 -4.444 -0.529 -2.636 296 HB3 CYS 41 1HB CYS 41 -3.130 -0.157 -1.519 297 H TRP 42 HN TRP 42 -3.291 2.710 -0.134 298 HA TRP 42 HA TRP 42 -1.868 3.961 -2.356 299 HB2 TRP 42 2HB TRP 42 -3.163 5.004 0.068 300 HB3 TRP 42 1HB TRP 42 -1.552 5.628 -0.205 301 HD1 TRP 42 1HD TRP 42 -1.227 7.246 -2.310 302 HE1 TRP 42 1HE TRP 42 -2.875 8.626 -3.686 303 HE3 TRP 42 3HE TRP 42 -5.568 4.944 -0.931 304 HZ2 TRP 42 2HZ TRP 42 -5.653 8.755 -4.133 305 HZ3 TRP 42 3HZ TRP 42 -7.683 5.772 -1.871 306 HH2 TRP 42 2HH TRP 42 -7.721 7.639 -3.446 307 H CYS 43 HN CYS 43 0.178 3.287 -2.374 308 HA CYS 43 HA CYS 43 1.210 1.941 -0.018 309 HB2 CYS 43 2HB CYS 43 2.304 2.070 -2.828 310 HB3 CYS 43 1HB CYS 43 2.980 1.122 -1.509 311 H THR 44 HN THR 44 2.829 2.643 1.159 312 HA THR 44 HA THR 44 3.859 5.331 0.748 313 HB THR 44 HB THR 44 4.233 3.388 3.032 314 HG1 THR 44 1HG THR 44 2.117 5.036 2.364 315 HG21 THR 44 1HG2 THR 44 4.694 6.367 2.815 316 HG22 THR 44 2HG2 THR 44 5.929 5.123 2.981 317 HG23 THR 44 3HG2 THR 44 4.821 5.444 4.311 318 H LYS 45 HN LYS 45 5.930 5.602 0.019 319 HA LYS 45 HA LYS 45 7.849 3.454 0.428 320 HB2 LYS 45 2HB LYS 45 8.736 3.832 -1.871 321 HB3 LYS 45 1HB LYS 45 7.121 3.139 -1.838 322 HG2 LYS 45 2HG LYS 45 6.147 5.273 -2.371 323 HG3 LYS 45 1HG LYS 45 7.730 6.045 -2.289 324 HD2 LYS 45 2HD LYS 45 8.490 4.653 -4.160 325 HD3 LYS 45 1HD LYS 45 6.892 3.910 -4.243 326 HE2 LYS 45 2HE LYS 45 5.886 6.034 -4.768 327 HE3 LYS 45 1HE LYS 45 7.428 6.856 -4.555 328 HZ1 LYS 45 1HZ LYS 45 6.821 4.831 -6.639 329 HZ2 LYS 45 2HZ LYS 45 8.302 5.601 -6.406 330 HZ3 LYS 45 3HZ LYS 45 6.968 6.495 -6.875 331 H ASN 46 HN ASN 46 10.106 4.298 0.012 332 HA ASN 46 HA ASN 46 10.315 6.890 1.319 333 HB2 ASN 46 2HB ASN 46 12.495 4.942 0.519 334 HB3 ASN 46 1HB ASN 46 12.740 6.415 1.443 335 HD21 ASN 46 1HD2 ASN 46 11.614 3.166 1.498 336 HD22 ASN 46 2HD2 ASN 46 11.445 3.028 3.195 337 H CYS 47 HN CYS 47 10.835 8.673 0.280 338 HA CYS 47 HA CYS 47 11.524 8.397 -2.539 339 HB2 CYS 47 2HB CYS 47 9.468 10.295 -1.385 340 HB3 CYS 47 1HB CYS 47 9.836 10.045 -3.097 Start of MODEL 15 1 H1 LYS 1 1HT LYS 1 11.960 10.584 3.774 2 H2 LYS 1 2HT LYS 1 11.849 12.278 3.816 3 H3 LYS 1 3HT LYS 1 11.593 11.413 2.373 4 HA LYS 1 HA LYS 1 9.929 11.094 4.780 5 HB2 LYS 1 2HB LYS 1 8.199 12.352 3.645 6 HB3 LYS 1 1HB LYS 1 9.637 13.353 3.741 7 HG2 LYS 1 2HG LYS 1 10.129 12.971 1.408 8 HG3 LYS 1 1HG LYS 1 8.823 11.797 1.290 9 HD2 LYS 1 2HD LYS 1 8.473 14.733 1.908 10 HD3 LYS 1 1HD LYS 1 8.229 13.997 0.325 11 HE2 LYS 1 2HE LYS 1 6.434 12.582 1.299 12 HE3 LYS 1 1HE LYS 1 6.667 13.386 2.846 13 HZ1 LYS 1 1HZ LYS 1 5.995 15.485 1.803 14 HZ2 LYS 1 2HZ LYS 1 4.801 14.318 1.624 15 HZ3 LYS 1 3HZ LYS 1 5.784 14.700 0.335 16 H THR 2 HN THR 2 7.665 10.396 3.554 17 HA THR 2 HA THR 2 8.417 8.336 1.670 18 HB THR 2 HB THR 2 6.360 7.178 2.735 19 HG1 THR 2 1HG THR 2 7.087 8.234 5.145 20 HG21 THR 2 1HG2 THR 2 8.630 6.277 2.865 21 HG22 THR 2 2HG2 THR 2 7.823 6.095 4.421 22 HG23 THR 2 3HG2 THR 2 9.010 7.378 4.187 23 H CYS 3 HN CYS 3 6.882 7.964 0.071 24 HA CYS 3 HA CYS 3 4.961 10.156 -0.247 25 HB2 CYS 3 2HB CYS 3 6.343 8.555 -2.400 26 HB3 CYS 3 1HB CYS 3 5.283 9.947 -2.625 27 H GLU 4 HN GLU 4 2.912 9.627 -0.608 28 HA GLU 4 HA GLU 4 2.184 6.822 -0.408 29 HB2 GLU 4 2HB GLU 4 1.389 8.585 1.167 30 HB3 GLU 4 1HB GLU 4 0.585 9.353 -0.182 31 HG2 GLU 4 2HG GLU 4 -0.890 7.515 -0.424 32 HG3 GLU 4 1HG GLU 4 -0.014 6.602 0.818 33 H ASN 5 HN ASN 5 1.722 5.800 -2.276 34 HA ASN 5 HA ASN 5 0.446 7.274 -4.487 35 HB2 ASN 5 2HB ASN 5 2.864 7.155 -4.964 36 HB3 ASN 5 1HB ASN 5 2.825 5.412 -4.752 37 HD21 ASN 5 1HD2 ASN 5 2.045 4.130 -6.426 38 HD22 ASN 5 2HD2 ASN 5 1.669 4.784 -7.975 39 H LEU 6 HN LEU 6 -0.998 6.041 -5.728 40 HA LEU 6 HA LEU 6 -2.317 3.964 -4.438 41 HB2 LEU 6 2HB LEU 6 -2.487 5.118 -7.161 42 HB3 LEU 6 1HB LEU 6 -3.318 3.621 -6.822 43 HG LEU 6 HG LEU 6 -3.770 6.155 -5.238 44 HD11 LEU 6 1HD1 LEU 6 -4.466 6.433 -7.580 45 HD12 LEU 6 2HD1 LEU 6 -5.844 6.276 -6.464 46 HD13 LEU 6 3HD1 LEU 6 -5.354 4.903 -7.455 47 HD21 LEU 6 1HD2 LEU 6 -5.266 3.559 -5.447 48 HD22 LEU 6 2HD2 LEU 6 -5.767 4.977 -4.530 49 HD23 LEU 6 3HD2 LEU 6 -4.316 4.099 -4.062 50 H ALA 7 HN ALA 7 -2.364 1.900 -4.514 51 HA ALA 7 HA ALA 7 -0.401 0.400 -6.031 52 HB1 ALA 7 1HB ALA 7 -0.845 -0.247 -3.705 53 HB2 ALA 7 2HB ALA 7 -1.372 -1.532 -4.801 54 HB3 ALA 7 3HB ALA 7 -2.556 -0.434 -4.086 55 H ASP 8 HN ASP 8 -0.972 0.232 -8.085 56 HA ASP 8 HA ASP 8 -3.722 0.398 -8.927 57 HB2 ASP 8 2HB ASP 8 -1.831 1.459 -10.166 58 HB3 ASP 8 1HB ASP 8 -1.266 -0.154 -10.593 59 H THR 9 HN THR 9 -1.307 -2.025 -8.527 60 HA THR 9 HA THR 9 -2.697 -4.032 -10.012 61 HB THR 9 HB THR 9 -0.239 -4.039 -9.822 62 HG1 THR 9 1HG THR 9 -1.773 -6.235 -8.998 63 HG21 THR 9 1HG2 THR 9 -0.736 -4.758 -6.942 64 HG22 THR 9 2HG2 THR 9 -0.069 -3.236 -7.518 65 HG23 THR 9 3HG2 THR 9 0.836 -4.737 -7.741 66 H TYR 10 HN TYR 10 -3.199 -2.734 -6.968 67 HA TYR 10 HA TYR 10 -4.173 -5.136 -5.717 68 HB2 TYR 10 2HB TYR 10 -3.210 -3.258 -4.370 69 HB3 TYR 10 1HB TYR 10 -4.515 -2.220 -4.923 70 HD1 TYR 10 1HD TYR 10 -6.840 -2.637 -4.133 71 HD2 TYR 10 2HD TYR 10 -3.540 -4.841 -2.607 72 HE1 TYR 10 1HE TYR 10 -8.213 -3.358 -2.255 73 HE2 TYR 10 2HE TYR 10 -4.886 -5.570 -0.707 74 HH TYR 10 HH TYR 10 -8.338 -5.026 -0.686 75 H LYS 11 HN LYS 11 -6.030 -5.957 -6.381 76 HA LYS 11 HA LYS 11 -7.863 -4.170 -7.753 77 HB2 LYS 11 2HB LYS 11 -8.944 -6.208 -8.641 78 HB3 LYS 11 1HB LYS 11 -7.256 -6.067 -9.090 79 HG2 LYS 11 2HG LYS 11 -6.668 -7.714 -7.376 80 HG3 LYS 11 1HG LYS 11 -8.370 -7.849 -6.928 81 HD2 LYS 11 2HD LYS 11 -8.903 -8.602 -9.189 82 HD3 LYS 11 1HD LYS 11 -7.207 -8.465 -9.642 83 HE2 LYS 11 2HE LYS 11 -6.637 -10.156 -7.947 84 HE3 LYS 11 1HE LYS 11 -8.340 -10.309 -7.533 85 HZ1 LYS 11 1HZ LYS 11 -7.662 -12.050 -9.033 86 HZ2 LYS 11 2HZ LYS 11 -7.119 -10.925 -10.160 87 HZ3 LYS 11 3HZ LYS 11 -8.767 -11.043 -9.814 88 H GLY 12 HN GLY 12 -9.832 -3.747 -7.083 89 HA2 GLY 12 2HA GLY 12 -11.822 -4.180 -5.883 90 HA3 GLY 12 1HA GLY 12 -10.917 -5.262 -4.833 91 HA PRO 13 HA PRO 13 -11.128 -1.197 -2.644 92 HB2 PRO 13 2HB PRO 13 -12.825 -2.275 -0.635 93 HB3 PRO 13 1HB PRO 13 -13.269 -1.097 -1.864 94 HG2 PRO 13 2HG PRO 13 -14.244 -3.702 -1.698 95 HG3 PRO 13 1HG PRO 13 -14.311 -2.677 -3.138 96 HD2 PRO 13 2HD PRO 13 -12.398 -4.860 -2.446 97 HD3 PRO 13 1HD PRO 13 -13.072 -4.407 -4.026 98 H CYS 14 HN CYS 14 -10.362 -0.795 -0.452 99 HA CYS 14 HA CYS 14 -8.499 -2.772 0.428 100 HB2 CYS 14 2HB CYS 14 -7.833 -0.476 0.626 101 HB3 CYS 14 1HB CYS 14 -9.280 -0.085 1.554 102 H PHE 15 HN PHE 15 -9.234 -4.460 1.434 103 HA PHE 15 HA PHE 15 -11.609 -4.426 3.039 104 HB2 PHE 15 2HB PHE 15 -9.500 -6.586 2.842 105 HB3 PHE 15 1HB PHE 15 -11.159 -6.777 3.406 106 HD1 PHE 15 1HD PHE 15 -13.013 -6.134 1.703 107 HD2 PHE 15 2HD PHE 15 -8.999 -7.033 0.647 108 HE1 PHE 15 1HE PHE 15 -13.726 -6.590 -0.595 109 HE2 PHE 15 2HE PHE 15 -9.700 -7.495 -1.651 110 HZ PHE 15 HZ PHE 15 -12.068 -7.270 -2.283 111 H THR 16 HN THR 16 -8.174 -4.923 3.655 112 HA THR 16 HA THR 16 -8.433 -3.491 6.126 113 HB THR 16 HB THR 16 -8.478 -5.721 7.013 114 HG1 THR 16 1HG THR 16 -6.749 -5.583 8.284 115 HG21 THR 16 1HG2 THR 16 -6.829 -7.425 6.362 116 HG22 THR 16 2HG2 THR 16 -6.199 -6.263 5.171 117 HG23 THR 16 3HG2 THR 16 -7.832 -6.898 4.995 118 H THR 17 HN THR 17 -6.605 -2.338 6.603 119 HA THR 17 HA THR 17 -4.942 -1.867 4.376 120 HB THR 17 HB THR 17 -5.779 -0.150 5.945 121 HG1 THR 17 1HG THR 17 -2.961 -0.332 5.422 122 HG21 THR 17 1HG2 THR 17 -5.338 -1.239 8.072 123 HG22 THR 17 2HG2 THR 17 -4.502 0.311 8.024 124 HG23 THR 17 3HG2 THR 17 -3.602 -1.187 7.771 125 H GLY 18 HN GLY 18 -4.816 -4.065 6.964 126 HA2 GLY 18 2HA GLY 18 -1.993 -4.309 7.222 127 HA3 GLY 18 1HA GLY 18 -3.192 -5.523 7.678 128 H SER 19 HN SER 19 -4.419 -6.077 5.390 129 HA SER 19 HA SER 19 -2.710 -7.780 3.948 130 HB2 SER 19 2HB SER 19 -5.176 -8.061 4.069 131 HB3 SER 19 1HB SER 19 -5.378 -6.601 3.111 132 HG SER 19 HG SER 19 -4.715 -9.146 2.382 133 H CYS 20 HN CYS 20 -3.987 -4.580 3.293 134 HA CYS 20 HA CYS 20 -2.941 -4.168 0.742 135 HB2 CYS 20 2HB CYS 20 -4.695 -2.819 1.846 136 HB3 CYS 20 1HB CYS 20 -3.476 -2.186 2.941 137 H ASP 21 HN ASP 21 -1.640 -3.445 3.966 138 HA ASP 21 HA ASP 21 0.742 -2.214 3.216 139 HB2 ASP 21 2HB ASP 21 -0.045 -2.094 5.468 140 HB3 ASP 21 1HB ASP 21 0.025 -3.838 5.658 141 H ASP 22 HN ASP 22 -0.024 -5.584 3.773 142 HA ASP 22 HA ASP 22 2.604 -6.627 3.417 143 HB2 ASP 22 2HB ASP 22 0.712 -7.858 4.491 144 HB3 ASP 22 1HB ASP 22 -0.042 -7.992 2.913 145 H HIS 23 HN HIS 23 -0.130 -6.111 1.249 146 HA HIS 23 HA HIS 23 0.948 -7.164 -1.087 147 HB2 HIS 23 2HB HIS 23 -1.441 -6.520 -0.727 148 HB3 HIS 23 1HB HIS 23 -0.966 -4.834 -0.744 149 HD1 HIS 23 1HD HIS 23 -1.888 -7.649 -2.978 150 HD2 HIS 23 2HD HIS 23 -0.208 -3.865 -3.297 151 HE1 HIS 23 1HE HIS 23 -2.070 -7.019 -5.399 152 H CYS 24 HN CYS 24 1.035 -3.841 0.192 153 HA CYS 24 HA CYS 24 2.607 -2.796 -1.872 154 HB2 CYS 24 2HB CYS 24 2.355 -1.851 0.984 155 HB3 CYS 24 1HB CYS 24 3.089 -0.926 -0.319 156 H LYS 25 HN LYS 25 3.589 -4.246 1.219 157 HA LYS 25 HA LYS 25 6.365 -3.718 0.938 158 HB2 LYS 25 2HB LYS 25 4.844 -5.728 2.556 159 HB3 LYS 25 1HB LYS 25 6.594 -5.717 2.527 160 HG2 LYS 25 2HG LYS 25 6.591 -3.447 3.423 161 HG3 LYS 25 1HG LYS 25 4.821 -3.465 3.441 162 HD2 LYS 25 2HD LYS 25 4.772 -5.235 5.037 163 HD3 LYS 25 1HD LYS 25 6.503 -5.512 4.862 164 HE2 LYS 25 2HE LYS 25 5.926 -4.335 6.950 165 HE3 LYS 25 1HE LYS 25 6.991 -3.398 5.906 166 HZ1 LYS 25 1HZ LYS 25 4.043 -3.028 6.078 167 HZ2 LYS 25 2HZ LYS 25 5.162 -2.093 5.212 168 HZ3 LYS 25 3HZ LYS 25 5.191 -2.091 6.887 169 H ASN 26 HN ASN 26 4.422 -6.512 0.089 170 HA ASN 26 HA ASN 26 6.788 -7.919 -0.809 171 HB2 ASN 26 2HB ASN 26 3.949 -8.780 -0.395 172 HB3 ASN 26 1HB ASN 26 5.181 -9.837 -1.093 173 HD21 ASN 26 1HD2 ASN 26 3.648 -9.789 1.583 174 HD22 ASN 26 2HD2 ASN 26 4.912 -9.980 2.721 175 H LYS 27 HN LYS 27 3.608 -7.213 -2.237 176 HA LYS 27 HA LYS 27 4.292 -8.180 -4.801 177 HB2 LYS 27 2HB LYS 27 1.989 -8.137 -4.175 178 HB3 LYS 27 1HB LYS 27 2.056 -6.431 -3.782 179 HG2 LYS 27 2HG LYS 27 0.841 -6.724 -5.823 180 HG3 LYS 27 1HG LYS 27 2.372 -5.929 -6.176 181 HD2 LYS 27 2HD LYS 27 3.295 -8.117 -6.864 182 HD3 LYS 27 1HD LYS 27 1.700 -8.834 -6.604 183 HE2 LYS 27 2HE LYS 27 1.923 -8.340 -8.938 184 HE3 LYS 27 1HE LYS 27 0.774 -7.206 -8.239 185 HZ1 LYS 27 1HZ LYS 27 2.251 -6.014 -9.676 186 HZ2 LYS 27 2HZ LYS 27 3.599 -6.673 -8.956 187 HZ3 LYS 27 3HZ LYS 27 2.673 -5.554 -8.106 188 H GLU 28 HN GLU 28 4.027 -4.880 -3.537 189 HA GLU 28 HA GLU 28 5.162 -3.924 -6.037 190 HB2 GLU 28 2HB GLU 28 4.013 -2.423 -3.703 191 HB3 GLU 28 1HB GLU 28 4.649 -1.658 -5.152 192 HG2 GLU 28 2HG GLU 28 2.310 -3.550 -4.987 193 HG3 GLU 28 1HG GLU 28 2.246 -1.817 -5.314 194 H HIS 29 HN HIS 29 6.196 -4.780 -3.054 195 HA HIS 29 HA HIS 29 7.969 -4.498 -1.759 196 HB2 HIS 29 2HB HIS 29 9.050 -5.640 -3.713 197 HB3 HIS 29 1HB HIS 29 9.519 -4.058 -4.325 198 HD1 HIS 29 1HD HIS 29 11.823 -3.293 -3.592 199 HD2 HIS 29 2HD HIS 29 10.179 -6.121 -1.034 200 HE1 HIS 29 1HE HIS 29 13.597 -3.789 -1.891 201 H LEU 30 HN LEU 30 6.769 -2.583 -1.206 202 HA LEU 30 HA LEU 30 8.544 -0.260 -1.360 203 HB2 LEU 30 2HB LEU 30 5.534 -0.316 -1.057 204 HB3 LEU 30 1HB LEU 30 6.521 1.132 -1.006 205 HG LEU 30 HG LEU 30 6.189 -0.677 -3.403 206 HD11 LEU 30 1HD1 LEU 30 4.187 0.573 -2.949 207 HD12 LEU 30 2HD1 LEU 30 4.995 1.194 -4.384 208 HD13 LEU 30 3HD1 LEU 30 5.111 2.073 -2.856 209 HD21 LEU 30 1HD2 LEU 30 7.373 1.093 -4.614 210 HD22 LEU 30 2HD2 LEU 30 8.382 0.328 -3.394 211 HD23 LEU 30 3HD2 LEU 30 7.684 1.921 -3.088 212 H ARG 31 HN ARG 31 7.582 1.212 0.697 213 HA ARG 31 HA ARG 31 8.785 -0.139 2.883 214 HB2 ARG 31 2HB ARG 31 8.895 2.323 2.511 215 HB3 ARG 31 1HB ARG 31 7.193 2.425 2.946 216 HG2 ARG 31 2HG ARG 31 7.759 1.448 5.154 217 HG3 ARG 31 1HG ARG 31 9.459 1.528 4.702 218 HD2 ARG 31 2HD ARG 31 9.120 4.003 4.340 219 HD3 ARG 31 1HD ARG 31 7.541 3.809 5.111 220 HE ARG 31 HE ARG 31 9.726 2.695 6.552 221 HH11 ARG 31 1HH1 ARG 31 7.687 5.604 6.264 222 HH12 ARG 31 2HH1 ARG 31 8.269 6.297 7.683 223 HH21 ARG 31 1HH2 ARG 31 10.498 3.669 8.489 224 HH22 ARG 31 2HH2 ARG 31 9.908 5.187 8.975 225 H SER 32 HN SER 32 5.477 1.066 2.414 226 HA SER 32 HA SER 32 4.373 -1.085 3.908 227 HB2 SER 32 2HB SER 32 3.337 0.558 5.601 228 HB3 SER 32 1HB SER 32 5.029 0.125 5.832 229 HG SER 32 HG SER 32 4.626 2.354 6.038 230 H GLY 33 HN GLY 33 1.897 -0.338 4.349 231 HA2 GLY 33 2HA GLY 33 0.986 1.300 2.116 232 HA3 GLY 33 1HA GLY 33 0.402 -0.358 2.204 233 H ARG 34 HN ARG 34 -0.795 2.446 2.555 234 HA ARG 34 HA ARG 34 -2.364 1.722 4.879 235 HB2 ARG 34 2HB ARG 34 -1.117 4.456 4.494 236 HB3 ARG 34 1HB ARG 34 -2.467 4.158 5.571 237 HG2 ARG 34 2HG ARG 34 -1.008 2.527 6.801 238 HG3 ARG 34 1HG ARG 34 0.335 3.074 5.798 239 HD2 ARG 34 2HD ARG 34 0.345 4.245 7.946 240 HD3 ARG 34 1HD ARG 34 -0.003 5.377 6.638 241 HE ARG 34 HE ARG 34 -2.450 4.644 7.419 242 HH11 ARG 34 1HH1 ARG 34 0.293 5.824 9.401 243 HH12 ARG 34 2HH1 ARG 34 -0.738 6.544 10.555 244 HH21 ARG 34 1HH2 ARG 34 -3.775 5.633 9.039 245 HH22 ARG 34 2HH2 ARG 34 -3.052 6.435 10.362 246 H CYS 35 HN CYS 35 -4.335 1.631 4.312 247 HA CYS 35 HA CYS 35 -5.309 2.670 1.842 248 HB2 CYS 35 2HB CYS 35 -6.834 1.595 4.208 249 HB3 CYS 35 1HB CYS 35 -7.446 1.788 2.564 250 H ARG 36 HN ARG 36 -6.573 4.352 1.439 251 HA ARG 36 HA ARG 36 -6.697 6.336 3.568 252 HB2 ARG 36 2HB ARG 36 -6.641 6.687 0.590 253 HB3 ARG 36 1HB ARG 36 -6.757 8.020 1.747 254 HG2 ARG 36 2HG ARG 36 -4.446 6.132 1.308 255 HG3 ARG 36 1HG ARG 36 -4.503 7.848 0.922 256 HD2 ARG 36 2HD ARG 36 -4.512 6.581 3.662 257 HD3 ARG 36 1HD ARG 36 -3.217 7.519 2.929 258 HE ARG 36 HE ARG 36 -5.840 8.626 3.645 259 HH11 ARG 36 1HH1 ARG 36 -2.352 9.031 3.347 260 HH12 ARG 36 2HH1 ARG 36 -2.312 10.508 4.195 261 HH21 ARG 36 1HH2 ARG 36 -5.803 10.643 4.773 262 HH22 ARG 36 2HH2 ARG 36 -4.321 11.473 4.965 263 H ASP 37 HN ASP 37 -8.514 8.085 2.754 264 HA ASP 37 HA ASP 37 -10.923 6.978 3.585 265 HB2 ASP 37 2HB ASP 37 -10.482 9.596 2.149 266 HB3 ASP 37 1HB ASP 37 -11.987 9.128 2.921 267 H ASP 38 HN ASP 38 -9.676 7.382 0.412 268 HA ASP 38 HA ASP 38 -12.121 7.029 -1.011 269 HB2 ASP 38 2HB ASP 38 -9.259 6.681 -1.902 270 HB3 ASP 38 1HB ASP 38 -10.617 6.417 -2.981 271 H PHE 39 HN PHE 39 -10.493 4.893 0.883 272 HA PHE 39 HA PHE 39 -10.607 2.693 1.295 273 HB2 PHE 39 2HB PHE 39 -12.916 2.759 -0.656 274 HB3 PHE 39 1HB PHE 39 -12.452 1.320 0.240 275 HD1 PHE 39 1HD PHE 39 -14.200 4.469 0.332 276 HD2 PHE 39 2HD PHE 39 -12.645 1.314 2.718 277 HE1 PHE 39 1HE PHE 39 -15.621 5.189 2.199 278 HE2 PHE 39 2HE PHE 39 -14.059 2.027 4.597 279 HZ PHE 39 HZ PHE 39 -15.554 3.969 4.340 280 H ARG 40 HN ARG 40 -9.177 3.826 -1.106 281 HA ARG 40 HA ARG 40 -8.711 1.268 -2.466 282 HB2 ARG 40 2HB ARG 40 -9.297 3.466 -3.752 283 HB3 ARG 40 1HB ARG 40 -7.651 3.944 -3.382 284 HG2 ARG 40 2HG ARG 40 -7.699 3.046 -5.597 285 HG3 ARG 40 1HG ARG 40 -6.854 1.899 -4.561 286 HD2 ARG 40 2HD ARG 40 -8.395 0.746 -6.068 287 HD3 ARG 40 1HD ARG 40 -8.904 0.539 -4.394 288 HE ARG 40 HE ARG 40 -10.159 2.783 -5.588 289 HH11 ARG 40 1HH1 ARG 40 -10.390 -0.784 -5.469 290 HH12 ARG 40 2HH1 ARG 40 -12.032 -0.777 -5.927 291 HH21 ARG 40 1HH2 ARG 40 -12.419 2.688 -6.227 292 HH22 ARG 40 2HH2 ARG 40 -13.197 1.188 -6.355 293 H CYS 41 HN CYS 41 -6.289 0.913 -2.983 294 HA CYS 41 HA CYS 41 -4.902 1.293 -0.499 295 HB2 CYS 41 2HB CYS 41 -4.637 -0.588 -2.751 296 HB3 CYS 41 1HB CYS 41 -3.209 -0.221 -1.780 297 H TRP 42 HN TRP 42 -3.469 2.695 -0.123 298 HA TRP 42 HA TRP 42 -1.868 3.765 -2.308 299 HB2 TRP 42 2HB TRP 42 -2.990 4.972 0.167 300 HB3 TRP 42 1HB TRP 42 -1.394 5.486 -0.344 301 HD1 TRP 42 1HD TRP 42 -1.242 7.155 -2.348 302 HE1 TRP 42 1HE TRP 42 -2.981 8.516 -3.651 303 HE3 TRP 42 3HE TRP 42 -5.480 4.743 -0.855 304 HZ2 TRP 42 2HZ TRP 42 -5.756 8.570 -4.009 305 HZ3 TRP 42 3HZ TRP 42 -7.630 5.515 -1.723 306 HH2 TRP 42 2HH TRP 42 -7.759 7.401 -3.280 307 H CYS 43 HN CYS 43 0.183 3.236 -2.228 308 HA CYS 43 HA CYS 43 1.140 1.821 0.122 309 HB2 CYS 43 2HB CYS 43 2.265 1.998 -2.667 310 HB3 CYS 43 1HB CYS 43 2.953 1.067 -1.341 311 H THR 44 HN THR 44 3.018 2.371 1.096 312 HA THR 44 HA THR 44 3.800 5.154 0.909 313 HB THR 44 HB THR 44 4.473 2.974 2.896 314 HG1 THR 44 1HG THR 44 2.358 4.865 2.797 315 HG21 THR 44 1HG2 THR 44 5.076 4.812 4.382 316 HG22 THR 44 2HG2 THR 44 4.675 5.979 3.123 317 HG23 THR 44 3HG2 THR 44 6.037 4.874 2.908 318 H LYS 45 HN LYS 45 5.505 5.462 -0.498 319 HA LYS 45 HA LYS 45 7.614 3.422 -0.520 320 HB2 LYS 45 2HB LYS 45 8.341 4.334 -2.694 321 HB3 LYS 45 1HB LYS 45 6.668 3.805 -2.752 322 HG2 LYS 45 2HG LYS 45 5.887 6.074 -2.674 323 HG3 LYS 45 1HG LYS 45 7.528 6.664 -2.398 324 HD2 LYS 45 2HD LYS 45 8.202 5.833 -4.593 325 HD3 LYS 45 1HD LYS 45 6.571 5.221 -4.872 326 HE2 LYS 45 2HE LYS 45 5.673 7.455 -4.818 327 HE3 LYS 45 1HE LYS 45 7.240 8.119 -4.366 328 HZ1 LYS 45 1HZ LYS 45 6.632 6.768 -6.945 329 HZ2 LYS 45 2HZ LYS 45 8.106 7.462 -6.514 330 HZ3 LYS 45 3HZ LYS 45 6.756 8.428 -6.729 331 H ASN 46 HN ASN 46 9.787 4.142 -0.414 332 HA ASN 46 HA ASN 46 10.131 6.378 1.340 333 HB2 ASN 46 2HB ASN 46 12.008 4.332 0.221 334 HB3 ASN 46 1HB ASN 46 12.637 5.753 1.041 335 HD21 ASN 46 1HD2 ASN 46 12.291 5.982 3.227 336 HD22 ASN 46 2HD2 ASN 46 11.781 4.682 4.235 337 H CYS 47 HN CYS 47 10.835 8.334 0.975 338 HA CYS 47 HA CYS 47 12.071 8.989 -1.575 339 HB2 CYS 47 2HB CYS 47 9.856 10.582 -0.244 340 HB3 CYS 47 1HB CYS 47 10.701 11.007 -1.724 Start of MODEL 16 1 H1 LYS 1 1HT LYS 1 13.713 11.329 1.051 2 H2 LYS 1 2HT LYS 1 13.173 10.012 0.141 3 H3 LYS 1 3HT LYS 1 13.058 9.953 1.822 4 HA LYS 1 HA LYS 1 11.419 11.739 1.721 5 HB2 LYS 1 2HB LYS 1 12.226 12.815 -0.296 6 HB3 LYS 1 1HB LYS 1 11.965 11.359 -1.230 7 HG2 LYS 1 2HG LYS 1 9.543 11.636 -0.974 8 HG3 LYS 1 1HG LYS 1 9.815 13.108 -0.035 9 HD2 LYS 1 2HD LYS 1 10.919 14.155 -1.914 10 HD3 LYS 1 1HD LYS 1 10.807 12.668 -2.848 11 HE2 LYS 1 2HE LYS 1 9.126 14.260 -3.571 12 HE3 LYS 1 1HE LYS 1 8.372 12.851 -2.847 13 HZ1 LYS 1 1HZ LYS 1 7.398 15.003 -2.204 14 HZ2 LYS 1 2HZ LYS 1 8.794 15.401 -1.339 15 HZ3 LYS 1 3HZ LYS 1 7.865 14.064 -0.909 16 H THR 2 HN THR 2 9.380 10.834 2.091 17 HA THR 2 HA THR 2 8.970 8.260 0.834 18 HB THR 2 HB THR 2 7.167 8.125 2.689 19 HG1 THR 2 1HG THR 2 7.253 9.809 3.992 20 HG21 THR 2 1HG2 THR 2 8.833 7.058 4.199 21 HG22 THR 2 2HG2 THR 2 10.123 7.808 3.258 22 HG23 THR 2 3HG2 THR 2 9.071 6.611 2.509 23 H CYS 3 HN CYS 3 7.394 7.979 -0.504 24 HA CYS 3 HA CYS 3 5.591 10.262 -0.993 25 HB2 CYS 3 2HB CYS 3 6.543 8.229 -3.009 26 HB3 CYS 3 1HB CYS 3 5.732 9.763 -3.323 27 H GLU 4 HN GLU 4 3.553 9.760 -0.486 28 HA GLU 4 HA GLU 4 2.715 6.975 -0.416 29 HB2 GLU 4 2HB GLU 4 2.165 8.653 1.404 30 HB3 GLU 4 1HB GLU 4 1.146 9.473 0.234 31 HG2 GLU 4 2HG GLU 4 -0.252 7.506 0.058 32 HG3 GLU 4 1HG GLU 4 0.787 6.647 1.195 33 H ASN 5 HN ASN 5 1.942 6.094 -2.206 34 HA ASN 5 HA ASN 5 0.544 7.804 -4.140 35 HB2 ASN 5 2HB ASN 5 2.897 7.477 -4.867 36 HB3 ASN 5 1HB ASN 5 2.659 5.737 -4.804 37 HD21 ASN 5 1HD2 ASN 5 0.400 8.185 -6.072 38 HD22 ASN 5 2HD2 ASN 5 0.426 7.578 -7.679 39 H LEU 6 HN LEU 6 -0.993 6.676 -5.408 40 HA LEU 6 HA LEU 6 -2.377 4.617 -4.160 41 HB2 LEU 6 2HB LEU 6 -2.556 5.897 -6.810 42 HB3 LEU 6 1HB LEU 6 -3.369 4.363 -6.587 43 HG LEU 6 HG LEU 6 -3.855 6.834 -4.923 44 HD11 LEU 6 1HD1 LEU 6 -5.498 5.459 -7.015 45 HD12 LEU 6 2HD1 LEU 6 -4.670 7.008 -7.257 46 HD13 LEU 6 3HD1 LEU 6 -5.993 6.860 -6.080 47 HD21 LEU 6 1HD2 LEU 6 -5.751 5.535 -4.122 48 HD22 LEU 6 2HD2 LEU 6 -4.224 4.814 -3.660 49 HD23 LEU 6 3HD2 LEU 6 -5.160 4.127 -4.998 50 H ALA 7 HN ALA 7 -2.428 2.575 -4.267 51 HA ALA 7 HA ALA 7 -0.453 1.182 -5.858 52 HB1 ALA 7 1HB ALA 7 -0.660 0.634 -3.472 53 HB2 ALA 7 2HB ALA 7 -1.062 -0.757 -4.489 54 HB3 ALA 7 3HB ALA 7 -2.343 0.185 -3.737 55 H ASP 8 HN ASP 8 -1.279 1.172 -7.903 56 HA ASP 8 HA ASP 8 -3.868 -0.115 -8.266 57 HB2 ASP 8 2HB ASP 8 -1.991 1.163 -10.277 58 HB3 ASP 8 1HB ASP 8 -3.409 0.237 -10.750 59 H THR 9 HN THR 9 -0.619 -0.771 -7.980 60 HA THR 9 HA THR 9 -0.355 -3.123 -9.431 61 HB THR 9 HB THR 9 0.876 -2.536 -6.745 62 HG1 THR 9 1HG THR 9 2.240 -1.611 -8.957 63 HG21 THR 9 1HG2 THR 9 2.796 -3.651 -7.764 64 HG22 THR 9 2HG2 THR 9 1.893 -3.811 -9.274 65 HG23 THR 9 3HG2 THR 9 1.359 -4.674 -7.829 66 H TYR 10 HN TYR 10 -1.512 -2.286 -6.187 67 HA TYR 10 HA TYR 10 -2.090 -4.963 -5.455 68 HB2 TYR 10 2HB TYR 10 -1.674 -3.268 -3.710 69 HB3 TYR 10 1HB TYR 10 -3.080 -2.356 -4.249 70 HD1 TYR 10 1HD TYR 10 -4.885 -2.537 -2.819 71 HD2 TYR 10 2HD TYR 10 -2.386 -5.930 -3.347 72 HE1 TYR 10 1HE TYR 10 -6.307 -3.783 -1.329 73 HE2 TYR 10 2HE TYR 10 -3.803 -7.225 -1.840 74 HH TYR 10 HH TYR 10 -5.442 -6.972 -0.120 75 H LYS 11 HN LYS 11 -3.842 -6.033 -5.757 76 HA LYS 11 HA LYS 11 -5.561 -5.129 -7.841 77 HB2 LYS 11 2HB LYS 11 -5.449 -7.741 -6.350 78 HB3 LYS 11 1HB LYS 11 -6.365 -7.434 -7.825 79 HG2 LYS 11 2HG LYS 11 -4.360 -7.029 -9.067 80 HG3 LYS 11 1HG LYS 11 -3.383 -7.119 -7.605 81 HD2 LYS 11 2HD LYS 11 -4.023 -9.477 -7.356 82 HD3 LYS 11 1HD LYS 11 -4.955 -9.358 -8.854 83 HE2 LYS 11 2HE LYS 11 -2.941 -8.813 -10.092 84 HE3 LYS 11 1HE LYS 11 -1.996 -8.842 -8.608 85 HZ1 LYS 11 1HZ LYS 11 -1.805 -10.867 -9.928 86 HZ2 LYS 11 2HZ LYS 11 -3.449 -11.179 -9.720 87 HZ3 LYS 11 3HZ LYS 11 -2.415 -11.171 -8.388 88 H GLY 12 HN GLY 12 -7.022 -3.751 -7.251 89 HA2 GLY 12 2HA GLY 12 -9.235 -3.364 -6.668 90 HA3 GLY 12 1HA GLY 12 -9.160 -4.711 -5.542 91 HA PRO 13 HA PRO 13 -8.739 -0.809 -3.084 92 HB2 PRO 13 2HB PRO 13 -11.217 -1.423 -1.780 93 HB3 PRO 13 1HB PRO 13 -10.878 -0.060 -2.841 94 HG2 PRO 13 2HG PRO 13 -12.586 -2.121 -3.459 95 HG3 PRO 13 1HG PRO 13 -11.758 -1.122 -4.672 96 HD2 PRO 13 2HD PRO 13 -11.070 -3.848 -3.648 97 HD3 PRO 13 1HD PRO 13 -11.001 -3.216 -5.309 98 H CYS 14 HN CYS 14 -9.121 -0.676 -0.622 99 HA CYS 14 HA CYS 14 -7.921 -3.039 0.542 100 HB2 CYS 14 2HB CYS 14 -6.771 -0.985 0.990 101 HB3 CYS 14 1HB CYS 14 -8.260 -0.222 1.544 102 H PHE 15 HN PHE 15 -9.414 -4.459 1.110 103 HA PHE 15 HA PHE 15 -11.755 -3.579 2.615 104 HB2 PHE 15 2HB PHE 15 -10.931 -6.347 1.686 105 HB3 PHE 15 1HB PHE 15 -12.439 -5.958 2.503 106 HD1 PHE 15 1HD PHE 15 -10.798 -6.278 -0.628 107 HD2 PHE 15 2HD PHE 15 -13.982 -4.268 1.353 108 HE1 PHE 15 1HE PHE 15 -11.852 -5.808 -2.800 109 HE2 PHE 15 2HE PHE 15 -15.038 -3.798 -0.812 110 HZ PHE 15 HZ PHE 15 -13.973 -4.568 -2.890 111 H THR 16 HN THR 16 -8.660 -5.034 2.895 112 HA THR 16 HA THR 16 -8.871 -4.933 5.777 113 HB THR 16 HB THR 16 -7.694 -7.235 4.238 114 HG1 THR 16 1HG THR 16 -10.168 -6.626 5.068 115 HG21 THR 16 1HG2 THR 16 -7.489 -8.297 6.456 116 HG22 THR 16 2HG2 THR 16 -8.117 -6.831 7.206 117 HG23 THR 16 3HG2 THR 16 -6.561 -6.800 6.376 118 H THR 17 HN THR 17 -7.325 -3.620 6.412 119 HA THR 17 HA THR 17 -5.355 -2.485 4.875 120 HB THR 17 HB THR 17 -5.262 -2.822 7.880 121 HG1 THR 17 1HG THR 17 -6.609 -0.863 6.302 122 HG21 THR 17 1HG2 THR 17 -4.325 -0.600 6.055 123 HG22 THR 17 2HG2 THR 17 -3.276 -1.789 6.819 124 HG23 THR 17 3HG2 THR 17 -4.167 -0.633 7.811 125 H GLY 18 HN GLY 18 -5.187 -5.295 6.983 126 HA2 GLY 18 2HA GLY 18 -2.446 -5.755 6.974 127 HA3 GLY 18 1HA GLY 18 -3.663 -7.007 7.151 128 H SER 19 HN SER 19 -4.855 -6.727 4.599 129 HA SER 19 HA SER 19 -3.083 -8.317 3.034 130 HB2 SER 19 2HB SER 19 -5.504 -8.676 2.963 131 HB3 SER 19 1HB SER 19 -5.753 -7.030 2.397 132 HG SER 19 HG SER 19 -4.687 -9.250 1.044 133 H CYS 20 HN CYS 20 -4.218 -5.015 2.956 134 HA CYS 20 HA CYS 20 -3.111 -4.207 0.490 135 HB2 CYS 20 2HB CYS 20 -4.932 -3.001 1.563 136 HB3 CYS 20 1HB CYS 20 -3.916 -2.661 2.957 137 H ASP 21 HN ASP 21 -2.033 -3.829 3.837 138 HA ASP 21 HA ASP 21 0.285 -2.354 3.249 139 HB2 ASP 21 2HB ASP 21 -0.867 -2.246 5.388 140 HB3 ASP 21 1HB ASP 21 -0.487 -3.916 5.741 141 H ASP 22 HN ASP 22 -0.293 -5.791 3.828 142 HA ASP 22 HA ASP 22 2.365 -6.700 3.808 143 HB2 ASP 22 2HB ASP 22 0.485 -8.150 4.462 144 HB3 ASP 22 1HB ASP 22 -0.128 -8.085 2.824 145 H HIS 23 HN HIS 23 0.107 -6.120 1.157 146 HA HIS 23 HA HIS 23 1.672 -7.239 -0.899 147 HB2 HIS 23 2HB HIS 23 -0.744 -6.750 -1.183 148 HB3 HIS 23 1HB HIS 23 -0.400 -5.033 -1.078 149 HD1 HIS 23 1HD HIS 23 -0.588 -7.821 -3.522 150 HD2 HIS 23 2HD HIS 23 1.013 -3.983 -3.343 151 HE1 HIS 23 1HE HIS 23 -0.073 -7.164 -5.897 152 H CYS 24 HN CYS 24 1.269 -3.842 0.041 153 HA CYS 24 HA CYS 24 3.132 -2.997 -1.858 154 HB2 CYS 24 2HB CYS 24 2.055 -1.561 0.564 155 HB3 CYS 24 1HB CYS 24 3.071 -0.796 -0.662 156 H LYS 25 HN LYS 25 3.620 -4.065 1.417 157 HA LYS 25 HA LYS 25 6.356 -3.157 1.504 158 HB2 LYS 25 2HB LYS 25 4.883 -5.135 3.226 159 HB3 LYS 25 1HB LYS 25 6.492 -4.503 3.548 160 HG2 LYS 25 2HG LYS 25 5.661 -2.322 3.887 161 HG3 LYS 25 1HG LYS 25 4.071 -2.775 3.270 162 HD2 LYS 25 2HD LYS 25 3.963 -2.655 5.636 163 HD3 LYS 25 1HD LYS 25 3.829 -4.333 5.152 164 HE2 LYS 25 2HE LYS 25 6.185 -4.693 5.720 165 HE3 LYS 25 1HE LYS 25 6.317 -2.998 6.196 166 HZ1 LYS 25 1HZ LYS 25 4.540 -5.007 7.442 167 HZ2 LYS 25 2HZ LYS 25 4.645 -3.375 7.874 168 HZ3 LYS 25 3HZ LYS 25 5.969 -4.397 8.112 169 H ASN 26 HN ASN 26 4.859 -6.377 1.414 170 HA ASN 26 HA ASN 26 7.397 -7.651 1.089 171 HB2 ASN 26 2HB ASN 26 4.578 -8.675 1.229 172 HB3 ASN 26 1HB ASN 26 5.952 -9.736 0.934 173 HD21 ASN 26 1HD2 ASN 26 4.003 -9.362 3.277 174 HD22 ASN 26 2HD2 ASN 26 5.080 -9.222 4.607 175 H LYS 27 HN LYS 27 4.687 -6.987 -1.032 176 HA LYS 27 HA LYS 27 5.872 -8.559 -3.146 177 HB2 LYS 27 2HB LYS 27 3.476 -8.632 -2.943 178 HB3 LYS 27 1HB LYS 27 3.365 -6.886 -2.984 179 HG2 LYS 27 2HG LYS 27 2.614 -7.776 -5.076 180 HG3 LYS 27 1HG LYS 27 4.137 -6.929 -5.329 181 HD2 LYS 27 2HD LYS 27 5.320 -9.077 -5.306 182 HD3 LYS 27 1HD LYS 27 3.781 -9.907 -5.061 183 HE2 LYS 27 2HE LYS 27 4.394 -9.991 -7.404 184 HE3 LYS 27 1HE LYS 27 2.961 -8.994 -7.179 185 HZ1 LYS 27 1HZ LYS 27 4.419 -7.932 -8.690 186 HZ2 LYS 27 2HZ LYS 27 5.734 -8.063 -7.667 187 HZ3 LYS 27 3HZ LYS 27 4.488 -6.994 -7.285 188 H GLU 28 HN GLU 28 5.133 -5.121 -2.593 189 HA GLU 28 HA GLU 28 6.639 -4.562 -5.012 190 HB2 GLU 28 2HB GLU 28 4.728 -2.863 -3.477 191 HB3 GLU 28 1HB GLU 28 5.722 -2.229 -4.782 192 HG2 GLU 28 2HG GLU 28 3.710 -4.456 -4.987 193 HG3 GLU 28 1HG GLU 28 3.541 -2.819 -5.625 194 H HIS 29 HN HIS 29 7.345 -4.578 -1.790 195 HA HIS 29 HA HIS 29 9.196 -3.987 -0.633 196 HB2 HIS 29 2HB HIS 29 10.317 -3.274 -3.369 197 HB3 HIS 29 1HB HIS 29 11.272 -3.355 -1.891 198 HD1 HIS 29 1HD HIS 29 9.465 -5.579 -4.360 199 HD2 HIS 29 2HD HIS 29 11.958 -5.886 -1.052 200 HE1 HIS 29 1HE HIS 29 10.083 -7.999 -4.194 201 H LEU 30 HN LEU 30 7.090 -2.192 -0.890 202 HA LEU 30 HA LEU 30 8.337 0.438 -0.855 203 HB2 LEU 30 2HB LEU 30 5.428 -0.302 -0.504 204 HB3 LEU 30 1HB LEU 30 6.069 1.306 -0.759 205 HG LEU 30 HG LEU 30 5.936 -0.946 -2.752 206 HD11 LEU 30 1HD1 LEU 30 3.840 0.185 -2.436 207 HD12 LEU 30 2HD1 LEU 30 4.517 0.587 -4.013 208 HD13 LEU 30 3HD1 LEU 30 4.614 1.750 -2.690 209 HD21 LEU 30 1HD2 LEU 30 6.902 0.638 -4.377 210 HD22 LEU 30 2HD2 LEU 30 8.031 0.194 -3.101 211 HD23 LEU 30 3HD2 LEU 30 7.230 1.764 -3.057 212 H ARG 31 HN ARG 31 7.090 1.773 1.086 213 HA ARG 31 HA ARG 31 8.315 0.633 3.419 214 HB2 ARG 31 2HB ARG 31 8.327 3.078 3.041 215 HB3 ARG 31 1HB ARG 31 6.575 3.100 3.211 216 HG2 ARG 31 2HG ARG 31 6.888 2.162 5.528 217 HG3 ARG 31 1HG ARG 31 8.615 2.449 5.330 218 HD2 ARG 31 2HD ARG 31 8.143 4.837 4.950 219 HD3 ARG 31 1HD ARG 31 6.429 4.524 5.218 220 HE ARG 31 HE ARG 31 8.573 4.356 7.205 221 HH11 ARG 31 1HH1 ARG 31 5.063 4.401 6.537 222 HH12 ARG 31 2HH1 ARG 31 4.621 4.688 8.139 223 HH21 ARG 31 1HH2 ARG 31 7.931 4.780 9.398 224 HH22 ARG 31 2HH2 ARG 31 6.289 4.935 9.813 225 H SER 32 HN SER 32 4.957 1.517 2.625 226 HA SER 32 HA SER 32 3.914 -0.688 4.103 227 HB2 SER 32 2HB SER 32 3.482 2.137 5.117 228 HB3 SER 32 1HB SER 32 2.625 0.703 5.676 229 HG SER 32 HG SER 32 5.200 0.192 5.774 230 H GLY 33 HN GLY 33 1.469 -0.546 4.052 231 HA2 GLY 33 2HA GLY 33 0.568 0.992 1.712 232 HA3 GLY 33 1HA GLY 33 0.066 -0.671 1.970 233 H ARG 34 HN ARG 34 -1.159 2.277 2.147 234 HA ARG 34 HA ARG 34 -2.536 1.697 4.650 235 HB2 ARG 34 2HB ARG 34 -1.810 4.432 3.627 236 HB3 ARG 34 1HB ARG 34 -2.708 4.080 5.094 237 HG2 ARG 34 2HG ARG 34 -0.661 2.779 5.853 238 HG3 ARG 34 1HG ARG 34 0.179 3.540 4.504 239 HD2 ARG 34 2HD ARG 34 0.536 4.781 6.527 240 HD3 ARG 34 1HD ARG 34 -0.433 5.740 5.400 241 HE ARG 34 HE ARG 34 -2.378 4.740 6.787 242 HH11 ARG 34 1HH1 ARG 34 0.731 5.827 8.072 243 HH12 ARG 34 2HH1 ARG 34 0.095 6.180 9.616 244 HH21 ARG 34 1HH2 ARG 34 -3.214 5.191 8.886 245 HH22 ARG 34 2HH2 ARG 34 -2.182 5.762 10.102 246 H CYS 35 HN CYS 35 -4.641 1.974 4.703 247 HA CYS 35 HA CYS 35 -5.985 2.267 2.132 248 HB2 CYS 35 2HB CYS 35 -7.206 1.551 4.793 249 HB3 CYS 35 1HB CYS 35 -7.779 1.139 3.179 250 H ARG 36 HN ARG 36 -6.622 4.189 1.628 251 HA ARG 36 HA ARG 36 -7.048 6.133 3.755 252 HB2 ARG 36 2HB ARG 36 -6.637 6.428 0.809 253 HB3 ARG 36 1HB ARG 36 -6.999 7.796 1.870 254 HG2 ARG 36 2HG ARG 36 -4.585 5.992 2.048 255 HG3 ARG 36 1HG ARG 36 -4.594 7.629 1.380 256 HD2 ARG 36 2HD ARG 36 -5.304 8.473 3.584 257 HD3 ARG 36 1HD ARG 36 -5.217 6.835 4.227 258 HE ARG 36 HE ARG 36 -2.778 7.797 3.021 259 HH11 ARG 36 1HH1 ARG 36 -4.672 7.617 6.034 260 HH12 ARG 36 2HH1 ARG 36 -3.338 7.842 7.051 261 HH21 ARG 36 1HH2 ARG 36 -0.959 8.081 4.426 262 HH22 ARG 36 2HH2 ARG 36 -1.180 8.130 6.130 263 H ASP 37 HN ASP 37 -8.722 7.900 2.848 264 HA ASP 37 HA ASP 37 -11.237 6.993 3.535 265 HB2 ASP 37 2HB ASP 37 -10.595 9.376 1.799 266 HB3 ASP 37 1HB ASP 37 -12.123 9.083 2.605 267 H ASP 38 HN ASP 38 -9.889 7.303 0.361 268 HA ASP 38 HA ASP 38 -12.234 6.784 -1.187 269 HB2 ASP 38 2HB ASP 38 -9.331 6.371 -1.823 270 HB3 ASP 38 1HB ASP 38 -10.624 6.167 -2.986 271 H PHE 39 HN PHE 39 -10.726 4.731 0.928 272 HA PHE 39 HA PHE 39 -10.643 2.541 1.336 273 HB2 PHE 39 2HB PHE 39 -12.445 2.230 -1.094 274 HB3 PHE 39 1HB PHE 39 -11.998 0.909 -0.028 275 HD1 PHE 39 1HD PHE 39 -12.853 0.861 2.274 276 HD2 PHE 39 2HD PHE 39 -14.137 3.776 -0.527 277 HE1 PHE 39 1HE PHE 39 -14.804 1.355 3.697 278 HE2 PHE 39 2HE PHE 39 -16.095 4.283 0.886 279 HZ PHE 39 HZ PHE 39 -16.426 3.070 3.001 280 H ARG 40 HN ARG 40 -9.203 4.057 -0.867 281 HA ARG 40 HA ARG 40 -8.059 1.873 -2.376 282 HB2 ARG 40 2HB ARG 40 -7.895 4.842 -2.633 283 HB3 ARG 40 1HB ARG 40 -6.705 3.801 -3.406 284 HG2 ARG 40 2HG ARG 40 -8.442 2.618 -4.495 285 HG3 ARG 40 1HG ARG 40 -9.672 3.704 -3.821 286 HD2 ARG 40 2HD ARG 40 -7.373 4.586 -5.567 287 HD3 ARG 40 1HD ARG 40 -8.968 4.193 -6.191 288 HE ARG 40 HE ARG 40 -9.199 6.122 -4.171 289 HH11 ARG 40 1HH1 ARG 40 -8.005 5.795 -7.498 290 HH12 ARG 40 2HH1 ARG 40 -8.426 7.362 -7.963 291 HH21 ARG 40 1HH2 ARG 40 -9.824 8.317 -4.829 292 HH22 ARG 40 2HH2 ARG 40 -9.478 8.809 -6.422 293 H CYS 41 HN CYS 41 -5.953 1.367 -2.434 294 HA CYS 41 HA CYS 41 -4.581 1.800 0.023 295 HB2 CYS 41 2HB CYS 41 -4.061 0.078 -2.373 296 HB3 CYS 41 1HB CYS 41 -2.873 0.262 -1.093 297 H TRP 42 HN TRP 42 -3.550 3.522 0.289 298 HA TRP 42 HA TRP 42 -1.940 4.644 -1.861 299 HB2 TRP 42 2HB TRP 42 -3.512 5.755 0.311 300 HB3 TRP 42 1HB TRP 42 -1.849 6.315 0.393 301 HD1 TRP 42 1HD TRP 42 -0.971 7.758 -1.757 302 HE1 TRP 42 1HE TRP 42 -2.227 9.257 -3.368 303 HE3 TRP 42 3HE TRP 42 -5.754 6.019 -0.960 304 HZ2 TRP 42 2HZ TRP 42 -4.884 9.710 -4.195 305 HZ3 TRP 42 3HZ TRP 42 -7.570 7.089 -2.204 306 HH2 TRP 42 2HH TRP 42 -7.144 8.877 -3.794 307 H CYS 43 HN CYS 43 -0.055 3.737 -1.791 308 HA CYS 43 HA CYS 43 0.969 2.788 0.766 309 HB2 CYS 43 2HB CYS 43 1.611 1.896 -2.043 310 HB3 CYS 43 1HB CYS 43 2.345 1.252 -0.574 311 H THR 44 HN THR 44 2.891 3.373 1.447 312 HA THR 44 HA THR 44 4.055 5.718 0.243 313 HB THR 44 HB THR 44 4.806 4.237 2.757 314 HG1 THR 44 1HG THR 44 3.290 6.626 2.617 315 HG21 THR 44 1HG2 THR 44 5.853 6.370 3.372 316 HG22 THR 44 2HG2 THR 44 5.381 7.048 1.811 317 HG23 THR 44 3HG2 THR 44 6.544 5.728 1.885 318 H LYS 45 HN LYS 45 5.658 5.604 -1.097 319 HA LYS 45 HA LYS 45 7.374 3.235 -1.095 320 HB2 LYS 45 2HB LYS 45 7.931 3.852 -3.422 321 HB3 LYS 45 1HB LYS 45 6.207 3.592 -3.219 322 HG2 LYS 45 2HG LYS 45 5.836 5.992 -3.187 323 HG3 LYS 45 1HG LYS 45 7.573 6.268 -3.331 324 HD2 LYS 45 2HD LYS 45 7.568 5.117 -5.492 325 HD3 LYS 45 1HD LYS 45 5.827 4.866 -5.353 326 HE2 LYS 45 2HE LYS 45 5.457 7.262 -5.349 327 HE3 LYS 45 1HE LYS 45 7.194 7.552 -5.384 328 HZ1 LYS 45 1HZ LYS 45 5.599 6.264 -7.547 329 HZ2 LYS 45 2HZ LYS 45 7.264 6.457 -7.551 330 HZ3 LYS 45 3HZ LYS 45 6.264 7.819 -7.553 331 H ASN 46 HN ASN 46 9.582 3.548 -1.123 332 HA ASN 46 HA ASN 46 10.405 6.010 0.132 333 HB2 ASN 46 2HB ASN 46 11.967 3.480 -0.451 334 HB3 ASN 46 1HB ASN 46 12.616 4.877 0.396 335 HD21 ASN 46 1HD2 ASN 46 10.622 2.093 0.586 336 HD22 ASN 46 2HD2 ASN 46 10.340 2.112 2.287 337 H CYS 47 HN CYS 47 11.067 7.628 -0.957 338 HA CYS 47 HA CYS 47 12.057 7.292 -3.674 339 HB2 CYS 47 2HB CYS 47 10.855 9.708 -2.282 340 HB3 CYS 47 1HB CYS 47 11.320 9.619 -3.982 Start of MODEL 17 1 H1 LYS 1 1HT LYS 1 13.862 11.581 -0.328 2 H2 LYS 1 2HT LYS 1 12.862 10.590 -1.291 3 H3 LYS 1 3HT LYS 1 13.581 9.961 0.111 4 HA LYS 1 HA LYS 1 12.254 11.458 1.445 5 HB2 LYS 1 2HB LYS 1 12.016 13.197 -0.373 6 HB3 LYS 1 1HB LYS 1 10.986 12.087 -1.242 7 HG2 LYS 1 2HG LYS 1 9.609 13.722 -0.160 8 HG3 LYS 1 1HG LYS 1 9.364 12.169 0.631 9 HD2 LYS 1 2HD LYS 1 9.506 13.893 2.315 10 HD3 LYS 1 1HD LYS 1 10.947 12.885 2.419 11 HE2 LYS 1 2HE LYS 1 11.497 15.261 2.625 12 HE3 LYS 1 1HE LYS 1 12.217 14.574 1.175 13 HZ1 LYS 1 1HZ LYS 1 11.225 16.721 0.733 14 HZ2 LYS 1 2HZ LYS 1 9.720 16.180 1.261 15 HZ3 LYS 1 3HZ LYS 1 10.404 15.538 -0.123 16 H THR 2 HN THR 2 10.296 10.481 2.226 17 HA THR 2 HA THR 2 9.381 8.261 0.609 18 HB THR 2 HB THR 2 8.063 7.820 2.830 19 HG1 THR 2 1HG THR 2 10.326 9.088 3.947 20 HG21 THR 2 1HG2 THR 2 11.035 7.387 2.623 21 HG22 THR 2 2HG2 THR 2 9.796 6.353 1.913 22 HG23 THR 2 3HG2 THR 2 9.944 6.478 3.671 23 H CYS 3 HN CYS 3 7.395 8.237 -0.210 24 HA CYS 3 HA CYS 3 5.545 10.341 0.542 25 HB2 CYS 3 2HB CYS 3 5.155 10.743 -1.945 26 HB3 CYS 3 1HB CYS 3 6.664 11.370 -1.288 27 H GLU 4 HN GLU 4 3.391 9.810 0.072 28 HA GLU 4 HA GLU 4 3.010 6.948 -0.252 29 HB2 GLU 4 2HB GLU 4 2.087 8.119 1.758 30 HB3 GLU 4 1HB GLU 4 1.076 9.070 0.679 31 HG2 GLU 4 2HG GLU 4 -0.073 7.139 -0.043 32 HG3 GLU 4 1HG GLU 4 0.976 6.080 0.903 33 H ASN 5 HN ASN 5 1.964 6.120 -1.965 34 HA ASN 5 HA ASN 5 0.368 7.783 -3.682 35 HB2 ASN 5 2HB ASN 5 2.597 8.276 -4.574 36 HB3 ASN 5 1HB ASN 5 2.959 6.563 -4.692 37 HD21 ASN 5 1HD2 ASN 5 1.019 9.162 -5.987 38 HD22 ASN 5 2HD2 ASN 5 0.671 8.413 -7.504 39 H LEU 6 HN LEU 6 -0.802 6.565 -5.225 40 HA LEU 6 HA LEU 6 -1.957 4.286 -4.209 41 HB2 LEU 6 2HB LEU 6 -2.033 5.569 -6.887 42 HB3 LEU 6 1HB LEU 6 -2.889 4.072 -6.581 43 HG LEU 6 HG LEU 6 -3.334 6.575 -4.956 44 HD11 LEU 6 1HD1 LEU 6 -3.947 6.946 -7.303 45 HD12 LEU 6 2HD1 LEU 6 -5.361 6.804 -6.237 46 HD13 LEU 6 3HD1 LEU 6 -4.884 5.443 -7.258 47 HD21 LEU 6 1HD2 LEU 6 -5.371 5.410 -4.332 48 HD22 LEU 6 2HD2 LEU 6 -3.943 4.499 -3.863 49 HD23 LEU 6 3HD2 LEU 6 -4.871 4.015 -5.284 50 H ALA 7 HN ALA 7 -1.941 2.238 -4.595 51 HA ALA 7 HA ALA 7 0.393 1.054 -5.812 52 HB1 ALA 7 1HB ALA 7 -0.426 0.191 -3.695 53 HB2 ALA 7 2HB ALA 7 -0.567 -1.042 -4.956 54 HB3 ALA 7 3HB ALA 7 -1.993 -0.137 -4.430 55 H ASP 8 HN ASP 8 0.320 0.839 -7.934 56 HA ASP 8 HA ASP 8 -2.085 0.801 -9.469 57 HB2 ASP 8 2HB ASP 8 -0.029 1.658 -10.448 58 HB3 ASP 8 1HB ASP 8 0.749 0.090 -10.247 59 H THR 9 HN THR 9 0.166 -1.615 -8.344 60 HA THR 9 HA THR 9 -0.806 -3.786 -9.815 61 HB THR 9 HB THR 9 0.703 -3.807 -7.210 62 HG1 THR 9 1HG THR 9 2.289 -2.892 -8.233 63 HG21 THR 9 1HG2 THR 9 1.737 -5.781 -8.167 64 HG22 THR 9 2HG2 THR 9 0.824 -5.547 -9.657 65 HG23 THR 9 3HG2 THR 9 -0.022 -5.984 -8.165 66 H TYR 10 HN TYR 10 -1.867 -2.262 -6.876 67 HA TYR 10 HA TYR 10 -3.201 -4.560 -5.814 68 HB2 TYR 10 2HB TYR 10 -2.350 -2.617 -4.434 69 HB3 TYR 10 1HB TYR 10 -3.653 -1.655 -5.117 70 HD1 TYR 10 1HD TYR 10 -6.016 -2.113 -4.463 71 HD2 TYR 10 2HD TYR 10 -2.759 -4.267 -2.765 72 HE1 TYR 10 1HE TYR 10 -7.472 -2.894 -2.668 73 HE2 TYR 10 2HE TYR 10 -4.212 -5.053 -0.969 74 HH TYR 10 HH TYR 10 -6.314 -4.247 0.143 75 H LYS 11 HN LYS 11 -4.814 -5.344 -6.920 76 HA LYS 11 HA LYS 11 -6.544 -3.554 -8.401 77 HB2 LYS 11 2HB LYS 11 -7.444 -5.601 -9.460 78 HB3 LYS 11 1HB LYS 11 -5.712 -5.409 -9.669 79 HG2 LYS 11 2HG LYS 11 -5.293 -7.102 -7.986 80 HG3 LYS 11 1HG LYS 11 -7.025 -7.245 -7.673 81 HD2 LYS 11 2HD LYS 11 -7.369 -7.969 -9.997 82 HD3 LYS 11 1HD LYS 11 -5.631 -7.855 -10.281 83 HE2 LYS 11 2HE LYS 11 -5.248 -9.564 -8.567 84 HE3 LYS 11 1HE LYS 11 -6.980 -9.659 -8.282 85 HZ1 LYS 11 1HZ LYS 11 -5.659 -10.288 -10.854 86 HZ2 LYS 11 2HZ LYS 11 -7.298 -10.425 -10.530 87 HZ3 LYS 11 3HZ LYS 11 -6.197 -11.430 -9.732 88 H GLY 12 HN GLY 12 -8.275 -2.806 -7.488 89 HA2 GLY 12 2HA GLY 12 -10.531 -3.342 -6.795 90 HA3 GLY 12 1HA GLY 12 -9.855 -4.620 -5.796 91 HA PRO 13 HA PRO 13 -10.221 -0.950 -3.046 92 HB2 PRO 13 2HB PRO 13 -12.300 -1.858 -1.530 93 HB3 PRO 13 1HB PRO 13 -12.516 -0.836 -2.949 94 HG2 PRO 13 2HG PRO 13 -13.213 -3.630 -2.573 95 HG3 PRO 13 1HG PRO 13 -13.625 -2.562 -3.918 96 HD2 PRO 13 2HD PRO 13 -11.550 -4.602 -3.758 97 HD3 PRO 13 1HD PRO 13 -12.134 -3.711 -5.177 98 H CYS 14 HN CYS 14 -9.925 -0.899 -0.750 99 HA CYS 14 HA CYS 14 -8.468 -3.159 0.254 100 HB2 CYS 14 2HB CYS 14 -7.545 -0.983 0.672 101 HB3 CYS 14 1HB CYS 14 -9.046 -0.428 1.409 102 H PHE 15 HN PHE 15 -9.466 -4.758 1.185 103 HA PHE 15 HA PHE 15 -11.984 -4.323 2.589 104 HB2 PHE 15 2HB PHE 15 -10.525 -6.887 1.911 105 HB3 PHE 15 1HB PHE 15 -12.097 -6.792 2.692 106 HD1 PHE 15 1HD PHE 15 -10.291 -6.699 -0.428 107 HD2 PHE 15 2HD PHE 15 -14.024 -5.881 1.436 108 HE1 PHE 15 1HE PHE 15 -11.373 -6.681 -2.618 109 HE2 PHE 15 2HE PHE 15 -15.113 -5.863 -0.742 110 HZ PHE 15 HZ PHE 15 -13.788 -6.267 -2.794 111 H THR 16 HN THR 16 -8.642 -5.193 3.056 112 HA THR 16 HA THR 16 -8.967 -4.985 5.953 113 HB THR 16 HB THR 16 -7.294 -7.134 4.618 114 HG1 THR 16 1HG THR 16 -9.442 -7.617 4.245 115 HG21 THR 16 1HG2 THR 16 -6.567 -6.473 6.856 116 HG22 THR 16 2HG2 THR 16 -7.257 -8.096 6.893 117 HG23 THR 16 3HG2 THR 16 -8.198 -6.724 7.475 118 H THR 17 HN THR 17 -7.510 -3.492 6.650 119 HA THR 17 HA THR 17 -5.726 -2.190 4.987 120 HB THR 17 HB THR 17 -5.633 -2.272 8.024 121 HG1 THR 17 1HG THR 17 -7.632 -1.591 7.699 122 HG21 THR 17 1HG2 THR 17 -3.715 -1.131 6.958 123 HG22 THR 17 2HG2 THR 17 -4.759 0.028 7.786 124 HG23 THR 17 3HG2 THR 17 -4.831 -0.129 6.031 125 H GLY 18 HN GLY 18 -5.130 -4.801 7.335 126 HA2 GLY 18 2HA GLY 18 -2.328 -4.862 7.134 127 HA3 GLY 18 1HA GLY 18 -3.341 -6.208 7.629 128 H SER 19 HN SER 19 -4.793 -6.305 5.109 129 HA SER 19 HA SER 19 -3.028 -8.002 3.645 130 HB2 SER 19 2HB SER 19 -5.492 -8.405 3.856 131 HB3 SER 19 1HB SER 19 -5.782 -6.962 2.891 132 HG SER 19 HG SER 19 -5.463 -9.388 2.057 133 H CYS 20 HN CYS 20 -4.163 -4.735 3.378 134 HA CYS 20 HA CYS 20 -3.150 -4.158 0.779 135 HB2 CYS 20 2HB CYS 20 -4.932 -2.849 1.810 136 HB3 CYS 20 1HB CYS 20 -3.856 -2.386 3.118 137 H ASP 21 HN ASP 21 -2.052 -3.569 4.094 138 HA ASP 21 HA ASP 21 0.392 -2.351 3.618 139 HB2 ASP 21 2HB ASP 21 -0.653 -2.524 5.830 140 HB3 ASP 21 1HB ASP 21 -0.400 -4.262 5.826 141 H ASP 22 HN ASP 22 -0.484 -5.706 3.787 142 HA ASP 22 HA ASP 22 1.976 -6.996 3.533 143 HB2 ASP 22 2HB ASP 22 -0.066 -8.184 4.049 144 HB3 ASP 22 1HB ASP 22 -0.757 -7.708 2.509 145 H HIS 23 HN HIS 23 -0.287 -5.911 1.029 146 HA HIS 23 HA HIS 23 1.120 -6.908 -1.187 147 HB2 HIS 23 2HB HIS 23 -1.264 -6.282 -1.278 148 HB3 HIS 23 1HB HIS 23 -0.835 -4.598 -1.031 149 HD1 HIS 23 1HD HIS 23 -1.069 -7.221 -3.679 150 HD2 HIS 23 2HD HIS 23 0.309 -3.323 -3.276 151 HE1 HIS 23 1HE HIS 23 -0.757 -6.355 -6.009 152 H CYS 24 HN CYS 24 1.035 -3.666 0.208 153 HA CYS 24 HA CYS 24 2.793 -2.553 -1.648 154 HB2 CYS 24 2HB CYS 24 2.268 -1.652 1.176 155 HB3 CYS 24 1HB CYS 24 3.026 -0.690 -0.085 156 H LYS 25 HN LYS 25 3.430 -4.158 1.445 157 HA LYS 25 HA LYS 25 6.196 -3.385 1.438 158 HB2 LYS 25 2HB LYS 25 4.799 -5.466 3.109 159 HB3 LYS 25 1HB LYS 25 6.430 -4.874 3.380 160 HG2 LYS 25 2HG LYS 25 5.530 -2.622 3.755 161 HG3 LYS 25 1HG LYS 25 3.904 -3.251 3.513 162 HD2 LYS 25 2HD LYS 25 4.067 -3.233 5.816 163 HD3 LYS 25 1HD LYS 25 4.531 -4.882 5.427 164 HE2 LYS 25 2HE LYS 25 6.456 -2.619 5.954 165 HE3 LYS 25 1HE LYS 25 5.949 -3.794 7.152 166 HZ1 LYS 25 1HZ LYS 25 7.535 -4.363 4.690 167 HZ2 LYS 25 2HZ LYS 25 6.994 -5.530 5.785 168 HZ3 LYS 25 3HZ LYS 25 8.072 -4.361 6.283 169 H ASN 26 HN ASN 26 4.467 -6.368 0.675 170 HA ASN 26 HA ASN 26 6.996 -7.701 0.201 171 HB2 ASN 26 2HB ASN 26 4.176 -8.767 -0.022 172 HB3 ASN 26 1HB ASN 26 5.633 -9.728 -0.249 173 HD21 ASN 26 1HD2 ASN 26 3.567 -8.171 2.022 174 HD22 ASN 26 2HD2 ASN 26 4.294 -8.792 3.452 175 H LYS 27 HN LYS 27 4.061 -7.178 -1.704 176 HA LYS 27 HA LYS 27 5.283 -8.095 -4.093 177 HB2 LYS 27 2HB LYS 27 2.925 -8.401 -3.823 178 HB3 LYS 27 1HB LYS 27 2.673 -6.691 -3.539 179 HG2 LYS 27 2HG LYS 27 1.919 -7.305 -5.758 180 HG3 LYS 27 1HG LYS 27 3.287 -6.199 -5.848 181 HD2 LYS 27 2HD LYS 27 4.757 -8.234 -6.149 182 HD3 LYS 27 1HD LYS 27 3.272 -9.171 -6.343 183 HE2 LYS 27 2HE LYS 27 4.124 -8.552 -8.510 184 HE3 LYS 27 1HE LYS 27 2.620 -7.689 -8.200 185 HZ1 LYS 27 1HZ LYS 27 5.352 -6.572 -7.896 186 HZ2 LYS 27 2HZ LYS 27 3.949 -5.700 -7.589 187 HZ3 LYS 27 3HZ LYS 27 4.309 -6.216 -9.152 188 H GLU 28 HN GLU 28 4.397 -4.891 -2.907 189 HA GLU 28 HA GLU 28 5.572 -3.767 -5.287 190 HB2 GLU 28 2HB GLU 28 4.171 -2.377 -3.028 191 HB3 GLU 28 1HB GLU 28 4.768 -1.589 -4.480 192 HG2 GLU 28 2HG GLU 28 2.687 -3.762 -4.402 193 HG3 GLU 28 1HG GLU 28 2.387 -2.044 -4.665 194 H HIS 29 HN HIS 29 6.759 -4.607 -2.337 195 HA HIS 29 HA HIS 29 8.799 -4.350 -1.339 196 HB2 HIS 29 2HB HIS 29 9.495 -3.219 -4.059 197 HB3 HIS 29 1HB HIS 29 10.685 -3.463 -2.791 198 HD1 HIS 29 1HD HIS 29 11.860 -5.649 -2.916 199 HD2 HIS 29 2HD HIS 29 8.150 -5.781 -4.777 200 HE1 HIS 29 1HE HIS 29 11.688 -7.937 -3.971 201 H LEU 30 HN LEU 30 6.818 -2.247 -1.082 202 HA LEU 30 HA LEU 30 8.480 0.141 -0.770 203 HB2 LEU 30 2HB LEU 30 5.474 -0.153 -0.755 204 HB3 LEU 30 1HB LEU 30 6.361 1.359 -0.692 205 HG LEU 30 HG LEU 30 6.315 -0.568 -3.011 206 HD11 LEU 30 1HD1 LEU 30 4.238 0.556 -2.854 207 HD12 LEU 30 2HD1 LEU 30 5.153 1.267 -4.186 208 HD13 LEU 30 3HD1 LEU 30 5.027 2.110 -2.639 209 HD21 LEU 30 1HD2 LEU 30 8.466 0.531 -2.875 210 HD22 LEU 30 2HD2 LEU 30 7.683 2.105 -2.739 211 HD23 LEU 30 3HD2 LEU 30 7.543 1.177 -4.230 212 H ARG 31 HN ARG 31 7.435 1.508 1.202 213 HA ARG 31 HA ARG 31 8.352 0.056 3.442 214 HB2 ARG 31 2HB ARG 31 8.758 2.415 3.417 215 HB3 ARG 31 1HB ARG 31 7.038 2.764 3.274 216 HG2 ARG 31 2HG ARG 31 6.703 1.702 5.499 217 HG3 ARG 31 1HG ARG 31 8.451 1.565 5.641 218 HD2 ARG 31 2HD ARG 31 8.720 3.892 5.731 219 HD3 ARG 31 1HD ARG 31 7.080 4.182 5.140 220 HE ARG 31 HE ARG 31 7.114 2.675 7.543 221 HH11 ARG 31 1HH1 ARG 31 7.548 6.024 6.436 222 HH12 ARG 31 2HH1 ARG 31 6.733 6.688 7.750 223 HH21 ARG 31 1HH2 ARG 31 5.930 3.651 9.322 224 HH22 ARG 31 2HH2 ARG 31 5.815 5.350 9.399 225 H SER 32 HN SER 32 5.072 1.341 2.776 226 HA SER 32 HA SER 32 3.930 -0.864 4.234 227 HB2 SER 32 2HB SER 32 3.671 1.976 5.265 228 HB3 SER 32 1HB SER 32 2.727 0.603 5.841 229 HG SER 32 HG SER 32 5.361 0.033 5.844 230 H GLY 33 HN GLY 33 1.516 -0.687 4.213 231 HA2 GLY 33 2HA GLY 33 0.605 0.892 1.908 232 HA3 GLY 33 1HA GLY 33 0.103 -0.775 2.160 233 H ARG 34 HN ARG 34 -1.030 2.188 2.349 234 HA ARG 34 HA ARG 34 -2.579 1.569 4.729 235 HB2 ARG 34 2HB ARG 34 -1.443 4.250 3.933 236 HB3 ARG 34 1HB ARG 34 -2.694 4.059 5.155 237 HG2 ARG 34 2HG ARG 34 -1.188 2.638 6.468 238 HG3 ARG 34 1HG ARG 34 0.062 2.840 5.246 239 HD2 ARG 34 2HD ARG 34 -1.168 5.072 6.860 240 HD3 ARG 34 1HD ARG 34 0.364 4.285 7.224 241 HE ARG 34 HE ARG 34 -0.034 5.650 4.648 242 HH11 ARG 34 1HH1 ARG 34 1.795 5.383 7.690 243 HH12 ARG 34 2HH1 ARG 34 2.924 6.577 7.228 244 HH21 ARG 34 1HH2 ARG 34 1.425 7.186 4.099 245 HH22 ARG 34 2HH2 ARG 34 2.744 7.642 5.127 246 H CYS 35 HN CYS 35 -4.621 1.519 4.461 247 HA CYS 35 HA CYS 35 -5.821 2.169 1.908 248 HB2 CYS 35 2HB CYS 35 -7.143 1.237 4.471 249 HB3 CYS 35 1HB CYS 35 -7.793 1.130 2.836 250 H ARG 36 HN ARG 36 -6.779 3.993 1.491 251 HA ARG 36 HA ARG 36 -7.084 5.813 3.736 252 HB2 ARG 36 2HB ARG 36 -6.745 6.349 0.809 253 HB3 ARG 36 1HB ARG 36 -7.068 7.622 2.003 254 HG2 ARG 36 2HG ARG 36 -4.647 5.828 1.847 255 HG3 ARG 36 1HG ARG 36 -4.710 7.552 1.476 256 HD2 ARG 36 2HD ARG 36 -5.376 7.971 3.835 257 HD3 ARG 36 1HD ARG 36 -5.167 6.255 4.156 258 HE ARG 36 HE ARG 36 -2.804 7.209 3.029 259 HH11 ARG 36 1HH1 ARG 36 -4.653 7.532 6.034 260 HH12 ARG 36 2HH1 ARG 36 -3.314 8.013 6.957 261 HH21 ARG 36 1HH2 ARG 36 -0.998 7.737 4.306 262 HH22 ARG 36 2HH2 ARG 36 -1.161 8.154 5.953 263 H ASP 37 HN ASP 37 -8.861 7.603 2.969 264 HA ASP 37 HA ASP 37 -11.264 6.306 3.620 265 HB2 ASP 37 2HB ASP 37 -10.825 9.120 2.615 266 HB3 ASP 37 1HB ASP 37 -12.340 8.517 3.271 267 H ASP 38 HN ASP 38 -9.903 6.979 0.585 268 HA ASP 38 HA ASP 38 -12.384 6.673 -0.884 269 HB2 ASP 38 2HB ASP 38 -9.529 6.756 -1.877 270 HB3 ASP 38 1HB ASP 38 -10.938 6.652 -2.925 271 H PHE 39 HN PHE 39 -10.621 4.577 0.767 272 HA PHE 39 HA PHE 39 -10.536 2.388 1.008 273 HB2 PHE 39 2HB PHE 39 -12.699 2.345 -1.091 274 HB3 PHE 39 1HB PHE 39 -12.130 0.896 -0.272 275 HD1 PHE 39 1HD PHE 39 -12.386 0.744 2.226 276 HD2 PHE 39 2HD PHE 39 -14.264 3.770 -0.093 277 HE1 PHE 39 1HE PHE 39 -13.959 1.168 4.067 278 HE2 PHE 39 2HE PHE 39 -15.843 4.205 1.742 279 HZ PHE 39 HZ PHE 39 -15.695 2.904 3.825 280 H ARG 40 HN ARG 40 -9.202 3.804 -1.444 281 HA ARG 40 HA ARG 40 -8.317 1.352 -2.762 282 HB2 ARG 40 2HB ARG 40 -8.922 3.564 -3.995 283 HB3 ARG 40 1HB ARG 40 -7.375 4.149 -3.409 284 HG2 ARG 40 2HG ARG 40 -7.073 3.389 -5.646 285 HG3 ARG 40 1HG ARG 40 -6.284 2.229 -4.576 286 HD2 ARG 40 2HD ARG 40 -7.509 1.048 -6.304 287 HD3 ARG 40 1HD ARG 40 -8.285 0.765 -4.751 288 HE ARG 40 HE ARG 40 -9.552 2.945 -5.873 289 HH11 ARG 40 1HH1 ARG 40 -9.127 -0.470 -6.676 290 HH12 ARG 40 2HH1 ARG 40 -10.554 -0.575 -7.592 291 HH21 ARG 40 1HH2 ARG 40 -11.513 2.782 -7.146 292 HH22 ARG 40 2HH2 ARG 40 -11.936 1.288 -7.847 293 H CYS 41 HN CYS 41 -5.865 1.101 -2.992 294 HA CYS 41 HA CYS 41 -4.726 1.634 -0.403 295 HB2 CYS 41 2HB CYS 41 -4.132 -0.368 -2.507 296 HB3 CYS 41 1HB CYS 41 -2.921 0.025 -1.288 297 H TRP 42 HN TRP 42 -3.296 2.964 0.039 298 HA TRP 42 HA TRP 42 -1.670 4.186 -2.047 299 HB2 TRP 42 2HB TRP 42 -3.011 5.134 0.409 300 HB3 TRP 42 1HB TRP 42 -1.411 5.776 0.114 301 HD1 TRP 42 1HD TRP 42 -1.159 7.541 -1.817 302 HE1 TRP 42 1HE TRP 42 -2.841 8.932 -3.153 303 HE3 TRP 42 3HE TRP 42 -5.427 4.952 -0.726 304 HZ2 TRP 42 2HZ TRP 42 -5.611 8.954 -3.679 305 HZ3 TRP 42 3HZ TRP 42 -7.552 5.734 -1.681 306 HH2 TRP 42 2HH TRP 42 -7.638 7.693 -3.135 307 H CYS 43 HN CYS 43 0.408 3.555 -1.956 308 HA CYS 43 HA CYS 43 1.330 2.215 0.481 309 HB2 CYS 43 2HB CYS 43 2.534 2.158 -2.278 310 HB3 CYS 43 1HB CYS 43 2.993 1.160 -0.912 311 H THR 44 HN THR 44 3.130 2.944 1.496 312 HA THR 44 HA THR 44 4.087 5.586 0.839 313 HB THR 44 HB THR 44 5.099 3.707 2.985 314 HG1 THR 44 1HG THR 44 2.697 5.118 2.735 315 HG21 THR 44 1HG2 THR 44 6.410 5.768 2.595 316 HG22 THR 44 2HG2 THR 44 5.598 5.815 4.161 317 HG23 THR 44 3HG2 THR 44 4.947 6.731 2.803 318 H LYS 45 HN LYS 45 5.564 5.734 -0.745 319 HA LYS 45 HA LYS 45 7.479 3.547 -1.120 320 HB2 LYS 45 2HB LYS 45 7.657 4.323 -3.454 321 HB3 LYS 45 1HB LYS 45 6.046 3.770 -3.033 322 HG2 LYS 45 2HG LYS 45 5.254 6.052 -2.896 323 HG3 LYS 45 1HG LYS 45 6.887 6.663 -3.164 324 HD2 LYS 45 2HD LYS 45 5.550 6.767 -5.220 325 HD3 LYS 45 1HD LYS 45 6.911 5.658 -5.386 326 HE2 LYS 45 2HE LYS 45 5.407 3.767 -4.960 327 HE3 LYS 45 1HE LYS 45 4.049 4.870 -4.817 328 HZ1 LYS 45 1HZ LYS 45 4.441 5.515 -7.158 329 HZ2 LYS 45 2HZ LYS 45 4.104 3.874 -6.949 330 HZ3 LYS 45 3HZ LYS 45 5.686 4.353 -7.238 331 H ASN 46 HN ASN 46 9.513 4.345 -2.237 332 HA ASN 46 HA ASN 46 10.435 6.724 -0.822 333 HB2 ASN 46 2HB ASN 46 12.065 4.546 -2.187 334 HB3 ASN 46 1HB ASN 46 12.715 5.915 -1.304 335 HD21 ASN 46 1HD2 ASN 46 11.159 2.856 -1.070 336 HD22 ASN 46 2HD2 ASN 46 11.344 2.618 0.629 337 H CYS 47 HN CYS 47 10.870 8.473 -1.922 338 HA CYS 47 HA CYS 47 11.255 8.285 -4.772 339 HB2 CYS 47 2HB CYS 47 9.966 10.543 -4.858 340 HB3 CYS 47 1HB CYS 47 9.030 9.063 -4.709 Start of MODEL 18 1 H1 LYS 1 1HT LYS 1 13.016 12.395 1.796 2 H2 LYS 1 2HT LYS 1 12.200 11.180 2.605 3 H3 LYS 1 3HT LYS 1 11.368 12.233 1.565 4 HA LYS 1 HA LYS 1 12.470 11.435 -0.327 5 HB2 LYS 1 2HB LYS 1 14.027 9.547 -0.229 6 HB3 LYS 1 1HB LYS 1 14.640 10.931 0.659 7 HG2 LYS 1 2HG LYS 1 13.956 9.877 2.765 8 HG3 LYS 1 1HG LYS 1 13.330 8.495 1.866 9 HD2 LYS 1 2HD LYS 1 15.521 7.976 2.763 10 HD3 LYS 1 1HD LYS 1 15.600 8.063 1.006 11 HE2 LYS 1 2HE LYS 1 16.527 10.316 1.137 12 HE3 LYS 1 1HE LYS 1 16.397 10.281 2.895 13 HZ1 LYS 1 1HZ LYS 1 18.623 9.817 2.176 14 HZ2 LYS 1 2HZ LYS 1 18.113 8.525 1.227 15 HZ3 LYS 1 3HZ LYS 1 17.976 8.446 2.913 16 H THR 2 HN THR 2 10.185 10.713 1.569 17 HA THR 2 HA THR 2 9.498 8.318 0.068 18 HB THR 2 HB THR 2 8.058 7.650 2.092 19 HG1 THR 2 1HG THR 2 8.165 9.152 3.562 20 HG21 THR 2 1HG2 THR 2 9.978 6.382 1.350 21 HG22 THR 2 2HG2 THR 2 9.917 6.405 3.117 22 HG23 THR 2 3HG2 THR 2 11.066 7.437 2.253 23 H CYS 3 HN CYS 3 7.642 8.316 -0.891 24 HA CYS 3 HA CYS 3 5.913 10.633 -0.430 25 HB2 CYS 3 2HB CYS 3 6.678 9.324 -3.043 26 HB3 CYS 3 1HB CYS 3 5.351 10.468 -2.887 27 H GLU 4 HN GLU 4 3.775 10.305 -0.330 28 HA GLU 4 HA GLU 4 2.884 7.563 -0.037 29 HB2 GLU 4 2HB GLU 4 2.325 9.561 1.505 30 HB3 GLU 4 1HB GLU 4 1.260 10.083 0.206 31 HG2 GLU 4 2HG GLU 4 -0.150 8.898 1.611 32 HG3 GLU 4 1HG GLU 4 0.282 7.739 0.359 33 H ASN 5 HN ASN 5 1.915 6.603 -1.757 34 HA ASN 5 HA ASN 5 0.433 8.221 -3.636 35 HB2 ASN 5 2HB ASN 5 2.865 8.327 -4.401 36 HB3 ASN 5 1HB ASN 5 2.758 6.600 -4.708 37 HD21 ASN 5 1HD2 ASN 5 3.175 7.002 -6.955 38 HD22 ASN 5 2HD2 ASN 5 1.930 7.623 -7.955 39 H LEU 6 HN LEU 6 -0.746 6.925 -5.150 40 HA LEU 6 HA LEU 6 -2.009 4.788 -3.931 41 HB2 LEU 6 2HB LEU 6 -2.017 5.699 -6.785 42 HB3 LEU 6 1HB LEU 6 -2.993 4.358 -6.222 43 HG LEU 6 HG LEU 6 -3.197 7.190 -5.184 44 HD11 LEU 6 1HD1 LEU 6 -5.029 5.629 -6.995 45 HD12 LEU 6 2HD1 LEU 6 -4.011 6.988 -7.494 46 HD13 LEU 6 3HD1 LEU 6 -5.324 7.232 -6.333 47 HD21 LEU 6 1HD2 LEU 6 -4.789 4.705 -4.662 48 HD22 LEU 6 2HD2 LEU 6 -5.257 6.329 -4.169 49 HD23 LEU 6 3HD2 LEU 6 -3.803 5.597 -3.500 50 H ALA 7 HN ALA 7 -1.937 2.751 -3.998 51 HA ALA 7 HA ALA 7 0.358 1.286 -4.569 52 HB1 ALA 7 1HB ALA 7 -1.363 0.591 -2.997 53 HB2 ALA 7 2HB ALA 7 -1.078 -0.672 -4.193 54 HB3 ALA 7 3HB ALA 7 -2.501 0.373 -4.321 55 H ASP 8 HN ASP 8 0.971 0.116 -6.309 56 HA ASP 8 HA ASP 8 -0.072 1.114 -8.818 57 HB2 ASP 8 2HB ASP 8 2.348 -0.585 -8.243 58 HB3 ASP 8 1HB ASP 8 1.978 0.195 -9.777 59 H THR 9 HN THR 9 0.711 -2.120 -7.459 60 HA THR 9 HA THR 9 -0.580 -3.424 -9.653 61 HB THR 9 HB THR 9 0.601 -4.628 -7.150 62 HG1 THR 9 1HG THR 9 2.476 -4.110 -7.804 63 HG21 THR 9 1HG2 THR 9 -0.633 -6.107 -8.641 64 HG22 THR 9 2HG2 THR 9 1.100 -6.484 -8.649 65 HG23 THR 9 3HG2 THR 9 0.377 -5.581 -9.993 66 H TYR 10 HN TYR 10 -1.315 -2.384 -6.442 67 HA TYR 10 HA TYR 10 -3.373 -4.329 -5.886 68 HB2 TYR 10 2HB TYR 10 -1.913 -3.110 -4.178 69 HB3 TYR 10 1HB TYR 10 -2.877 -1.689 -4.524 70 HD1 TYR 10 1HD TYR 10 -2.656 -4.789 -2.730 71 HD2 TYR 10 2HD TYR 10 -5.308 -1.667 -3.841 72 HE1 TYR 10 1HE TYR 10 -4.148 -5.440 -0.923 73 HE2 TYR 10 2HE TYR 10 -6.829 -2.305 -2.028 74 HH TYR 10 HH TYR 10 -5.900 -4.294 0.481 75 H LYS 11 HN LYS 11 -4.894 -4.172 -7.432 76 HA LYS 11 HA LYS 11 -6.082 -1.549 -7.964 77 HB2 LYS 11 2HB LYS 11 -6.054 -4.069 -9.607 78 HB3 LYS 11 1HB LYS 11 -7.025 -2.666 -10.028 79 HG2 LYS 11 2HG LYS 11 -5.064 -1.314 -10.314 80 HG3 LYS 11 1HG LYS 11 -4.032 -2.602 -9.698 81 HD2 LYS 11 2HD LYS 11 -5.714 -2.834 -12.191 82 HD3 LYS 11 1HD LYS 11 -4.021 -2.343 -12.198 83 HE2 LYS 11 2HE LYS 11 -3.429 -4.485 -11.119 84 HE3 LYS 11 1HE LYS 11 -5.116 -4.977 -11.191 85 HZ1 LYS 11 1HZ LYS 11 -3.808 -5.895 -12.995 86 HZ2 LYS 11 2HZ LYS 11 -3.410 -4.356 -13.530 87 HZ3 LYS 11 3HZ LYS 11 -5.013 -4.876 -13.598 88 H GLY 12 HN GLY 12 -6.562 -3.700 -5.932 89 HA2 GLY 12 2HA GLY 12 -9.467 -3.956 -6.264 90 HA3 GLY 12 1HA GLY 12 -8.500 -4.877 -5.111 91 HA PRO 13 HA PRO 13 -10.039 -1.191 -2.790 92 HB2 PRO 13 2HB PRO 13 -12.279 -2.335 -1.636 93 HB3 PRO 13 1HB PRO 13 -12.301 -1.333 -3.085 94 HG2 PRO 13 2HG PRO 13 -12.896 -4.125 -2.881 95 HG3 PRO 13 1HG PRO 13 -12.868 -3.138 -4.343 96 HD2 PRO 13 2HD PRO 13 -10.804 -4.962 -3.250 97 HD3 PRO 13 1HD PRO 13 -11.075 -4.456 -4.929 98 H CYS 14 HN CYS 14 -9.375 -0.930 -0.703 99 HA CYS 14 HA CYS 14 -8.502 -3.312 0.684 100 HB2 CYS 14 2HB CYS 14 -6.921 -1.468 0.683 101 HB3 CYS 14 1HB CYS 14 -8.124 -0.395 1.400 102 H PHE 15 HN PHE 15 -9.753 -4.310 2.035 103 HA PHE 15 HA PHE 15 -11.668 -2.744 3.621 104 HB2 PHE 15 2HB PHE 15 -11.711 -5.716 2.997 105 HB3 PHE 15 1HB PHE 15 -12.915 -4.841 3.931 106 HD1 PHE 15 1HD PHE 15 -12.150 -6.140 0.791 107 HD2 PHE 15 2HD PHE 15 -13.995 -2.785 2.644 108 HE1 PHE 15 1HE PHE 15 -13.399 -5.695 -1.272 109 HE2 PHE 15 2HE PHE 15 -15.255 -2.332 0.580 110 HZ PHE 15 HZ PHE 15 -14.959 -3.788 -1.380 111 H THR 16 HN THR 16 -9.560 -5.556 3.633 112 HA THR 16 HA THR 16 -9.037 -5.257 6.456 113 HB THR 16 HB THR 16 -7.874 -7.213 4.466 114 HG1 THR 16 1HG THR 16 -10.086 -7.722 6.184 115 HG21 THR 16 1HG2 THR 16 -8.227 -7.338 7.470 116 HG22 THR 16 2HG2 THR 16 -6.708 -7.059 6.620 117 HG23 THR 16 3HG2 THR 16 -7.535 -8.609 6.463 118 H THR 17 HN THR 17 -7.453 -3.848 6.974 119 HA THR 17 HA THR 17 -5.808 -2.564 5.123 120 HB THR 17 HB THR 17 -5.346 -2.823 8.098 121 HG1 THR 17 1HG THR 17 -7.296 -1.522 6.588 122 HG21 THR 17 1HG2 THR 17 -4.355 -0.568 7.855 123 HG22 THR 17 2HG2 THR 17 -4.643 -0.638 6.115 124 HG23 THR 17 3HG2 THR 17 -3.504 -1.756 6.867 125 H GLY 18 HN GLY 18 -5.304 -5.400 7.132 126 HA2 GLY 18 2HA GLY 18 -2.564 -5.724 6.909 127 HA3 GLY 18 1HA GLY 18 -3.718 -7.033 7.127 128 H SER 19 HN SER 19 -5.098 -6.645 4.597 129 HA SER 19 HA SER 19 -3.516 -8.214 2.903 130 HB2 SER 19 2HB SER 19 -5.885 -6.507 2.148 131 HB3 SER 19 1HB SER 19 -5.360 -8.018 1.399 132 HG SER 19 HG SER 19 -6.146 -9.139 3.017 133 H CYS 20 HN CYS 20 -4.234 -4.780 3.043 134 HA CYS 20 HA CYS 20 -2.956 -4.056 0.597 135 HB2 CYS 20 2HB CYS 20 -4.708 -2.692 1.605 136 HB3 CYS 20 1HB CYS 20 -3.706 -2.432 3.025 137 H ASP 21 HN ASP 21 -2.084 -4.156 3.983 138 HA ASP 21 HA ASP 21 0.427 -2.918 3.790 139 HB2 ASP 21 2HB ASP 21 -0.692 -3.149 5.921 140 HB3 ASP 21 1HB ASP 21 -0.689 -4.896 5.768 141 H ASP 22 HN ASP 22 -0.641 -6.264 3.683 142 HA ASP 22 HA ASP 22 1.830 -7.554 3.476 143 HB2 ASP 22 2HB ASP 22 -0.136 -8.848 3.825 144 HB3 ASP 22 1HB ASP 22 -0.868 -8.204 2.373 145 H HIS 23 HN HIS 23 -0.338 -6.357 0.996 146 HA HIS 23 HA HIS 23 1.202 -7.168 -1.166 147 HB2 HIS 23 2HB HIS 23 -1.178 -6.584 -1.341 148 HB3 HIS 23 1HB HIS 23 -0.789 -4.903 -1.007 149 HD1 HIS 23 1HD HIS 23 -0.547 -7.506 -3.740 150 HD2 HIS 23 2HD HIS 23 0.196 -3.474 -3.107 151 HE1 HIS 23 1HE HIS 23 -0.126 -6.534 -5.999 152 H CYS 24 HN CYS 24 0.914 -3.869 0.209 153 HA CYS 24 HA CYS 24 2.982 -3.020 -1.471 154 HB2 CYS 24 2HB CYS 24 1.693 -1.622 0.861 155 HB3 CYS 24 1HB CYS 24 2.928 -0.871 -0.151 156 H LYS 25 HN LYS 25 3.146 -4.412 1.707 157 HA LYS 25 HA LYS 25 5.869 -3.585 2.122 158 HB2 LYS 25 2HB LYS 25 4.146 -5.629 3.494 159 HB3 LYS 25 1HB LYS 25 5.822 -5.374 3.932 160 HG2 LYS 25 2HG LYS 25 3.695 -3.241 4.012 161 HG3 LYS 25 1HG LYS 25 4.160 -4.228 5.393 162 HD2 LYS 25 2HD LYS 25 6.031 -2.433 3.846 163 HD3 LYS 25 1HD LYS 25 5.248 -2.004 5.361 164 HE2 LYS 25 2HE LYS 25 6.332 -3.915 6.439 165 HE3 LYS 25 1HE LYS 25 7.176 -4.264 4.925 166 HZ1 LYS 25 1HZ LYS 25 7.431 -1.777 6.519 167 HZ2 LYS 25 2HZ LYS 25 8.238 -2.095 5.078 168 HZ3 LYS 25 3HZ LYS 25 8.570 -3.019 6.445 169 H ASN 26 HN ASN 26 4.386 -6.749 1.436 170 HA ASN 26 HA ASN 26 7.070 -7.820 1.055 171 HB2 ASN 26 2HB ASN 26 4.455 -9.330 0.965 172 HB3 ASN 26 1HB ASN 26 6.076 -10.004 1.061 173 HD21 ASN 26 1HD2 ASN 26 3.432 -8.704 2.785 174 HD22 ASN 26 2HD2 ASN 26 4.102 -8.857 4.359 175 H LYS 27 HN LYS 27 4.092 -7.426 -0.785 176 HA LYS 27 HA LYS 27 5.111 -8.925 -3.007 177 HB2 LYS 27 2HB LYS 27 2.663 -7.157 -2.899 178 HB3 LYS 27 1HB LYS 27 3.017 -8.377 -4.107 179 HG2 LYS 27 2HG LYS 27 2.492 -8.927 -1.182 180 HG3 LYS 27 1HG LYS 27 1.326 -9.115 -2.490 181 HD2 LYS 27 2HD LYS 27 2.803 -10.798 -3.516 182 HD3 LYS 27 1HD LYS 27 3.919 -10.622 -2.166 183 HE2 LYS 27 2HE LYS 27 1.045 -11.551 -1.967 184 HE3 LYS 27 1HE LYS 27 2.453 -12.601 -1.922 185 HZ1 LYS 27 1HZ LYS 27 3.135 -11.323 0.137 186 HZ2 LYS 27 2HZ LYS 27 1.798 -12.290 0.272 187 HZ3 LYS 27 3HZ LYS 27 1.569 -10.653 0.179 188 H GLU 28 HN GLU 28 4.587 -5.516 -2.322 189 HA GLU 28 HA GLU 28 5.678 -4.721 -4.918 190 HB2 GLU 28 2HB GLU 28 4.629 -3.104 -2.618 191 HB3 GLU 28 1HB GLU 28 5.155 -2.451 -4.158 192 HG2 GLU 28 2HG GLU 28 2.955 -4.461 -3.902 193 HG3 GLU 28 1HG GLU 28 2.694 -2.718 -3.869 194 H HIS 29 HN HIS 29 6.602 -4.804 -1.573 195 HA HIS 29 HA HIS 29 8.363 -4.202 -0.406 196 HB2 HIS 29 2HB HIS 29 9.733 -5.578 -1.908 197 HB3 HIS 29 1HB HIS 29 9.843 -4.266 -3.069 198 HD1 HIS 29 1HD HIS 29 12.265 -3.582 -3.047 199 HD2 HIS 29 2HD HIS 29 10.790 -4.228 0.785 200 HE1 HIS 29 1HE HIS 29 14.109 -2.932 -1.480 201 H LEU 30 HN LEU 30 6.851 -2.394 -0.308 202 HA LEU 30 HA LEU 30 8.286 0.100 -0.847 203 HB2 LEU 30 2HB LEU 30 5.332 -0.300 -0.301 204 HB3 LEU 30 1HB LEU 30 6.114 1.223 -0.658 205 HG LEU 30 HG LEU 30 5.683 -1.086 -2.542 206 HD11 LEU 30 1HD1 LEU 30 4.570 1.704 -2.510 207 HD12 LEU 30 2HD1 LEU 30 3.699 0.212 -2.158 208 HD13 LEU 30 3HD1 LEU 30 4.309 0.513 -3.783 209 HD21 LEU 30 1HD2 LEU 30 6.674 0.387 -4.284 210 HD22 LEU 30 2HD2 LEU 30 7.826 -0.134 -3.062 211 HD23 LEU 30 3HD2 LEU 30 7.180 1.501 -3.008 212 H ARG 31 HN ARG 31 7.274 1.702 1.075 213 HA ARG 31 HA ARG 31 8.508 0.557 3.377 214 HB2 ARG 31 2HB ARG 31 8.811 2.931 2.929 215 HB3 ARG 31 1HB ARG 31 7.082 3.198 3.063 216 HG2 ARG 31 2HG ARG 31 7.139 2.595 5.410 217 HG3 ARG 31 1HG ARG 31 8.860 2.237 5.294 218 HD2 ARG 31 2HD ARG 31 9.322 4.554 4.761 219 HD3 ARG 31 1HD ARG 31 7.596 4.920 4.790 220 HE ARG 31 HE ARG 31 8.180 3.795 7.231 221 HH11 ARG 31 1HH1 ARG 31 9.322 6.631 5.476 222 HH12 ARG 31 2HH1 ARG 31 9.508 7.577 6.873 223 HH21 ARG 31 1HH2 ARG 31 8.440 5.051 9.108 224 HH22 ARG 31 2HH2 ARG 31 8.987 6.658 8.999 225 H SER 32 HN SER 32 5.160 1.287 2.491 226 HA SER 32 HA SER 32 4.136 -0.612 4.321 227 HB2 SER 32 2HB SER 32 2.846 1.133 5.667 228 HB3 SER 32 1HB SER 32 4.579 1.058 6.001 229 HG SER 32 HG SER 32 3.966 3.189 5.740 230 H GLY 33 HN GLY 33 1.608 -0.492 4.217 231 HA2 GLY 33 2HA GLY 33 0.722 1.015 1.866 232 HA3 GLY 33 1HA GLY 33 0.227 -0.650 2.074 233 H ARG 34 HN ARG 34 -0.834 2.396 2.423 234 HA ARG 34 HA ARG 34 -2.227 1.893 4.951 235 HB2 ARG 34 2HB ARG 34 -1.619 4.562 3.666 236 HB3 ARG 34 1HB ARG 34 -2.172 4.268 5.310 237 HG2 ARG 34 2HG ARG 34 -0.063 3.238 5.892 238 HG3 ARG 34 1HG ARG 34 0.491 3.360 4.227 239 HD2 ARG 34 2HD ARG 34 1.540 5.115 5.391 240 HD3 ARG 34 1HD ARG 34 0.239 5.864 4.474 241 HE ARG 34 HE ARG 34 -0.522 5.144 7.118 242 HH11 ARG 34 1HH1 ARG 34 0.814 7.712 5.087 243 HH12 ARG 34 2HH1 ARG 34 0.795 8.909 6.298 244 HH21 ARG 34 1HH2 ARG 34 -0.568 6.811 8.824 245 HH22 ARG 34 2HH2 ARG 34 -0.033 8.388 8.454 246 H CYS 35 HN CYS 35 -4.362 1.702 4.774 247 HA CYS 35 HA CYS 35 -5.619 2.109 2.202 248 HB2 CYS 35 2HB CYS 35 -6.851 1.127 4.784 249 HB3 CYS 35 1HB CYS 35 -7.509 0.971 3.155 250 H ARG 36 HN ARG 36 -6.927 3.730 1.683 251 HA ARG 36 HA ARG 36 -7.353 5.734 3.757 252 HB2 ARG 36 2HB ARG 36 -6.922 6.052 0.810 253 HB3 ARG 36 1HB ARG 36 -7.316 7.376 1.900 254 HG2 ARG 36 2HG ARG 36 -4.884 5.618 2.241 255 HG3 ARG 36 1HG ARG 36 -4.871 7.131 1.340 256 HD2 ARG 36 2HD ARG 36 -4.025 7.409 3.627 257 HD3 ARG 36 1HD ARG 36 -5.470 8.364 3.346 258 HE ARG 36 HE ARG 36 -5.666 5.766 4.698 259 HH11 ARG 36 1HH1 ARG 36 -5.822 9.299 4.916 260 HH12 ARG 36 2HH1 ARG 36 -6.807 9.331 6.292 261 HH21 ARG 36 1HH2 ARG 36 -6.978 5.794 6.639 262 HH22 ARG 36 2HH2 ARG 36 -7.459 7.279 7.302 263 H ASP 37 HN ASP 37 -9.164 7.374 2.875 264 HA ASP 37 HA ASP 37 -11.561 5.911 3.315 265 HB2 ASP 37 2HB ASP 37 -12.755 7.983 3.351 266 HB3 ASP 37 1HB ASP 37 -11.202 8.276 4.112 267 H ASP 38 HN ASP 38 -9.969 6.715 0.445 268 HA ASP 38 HA ASP 38 -12.364 6.465 -1.189 269 HB2 ASP 38 2HB ASP 38 -9.458 6.777 -1.920 270 HB3 ASP 38 1HB ASP 38 -10.671 6.384 -3.130 271 H PHE 39 HN PHE 39 -10.888 4.298 0.558 272 HA PHE 39 HA PHE 39 -10.815 2.059 0.668 273 HB2 PHE 39 2HB PHE 39 -12.378 2.111 -1.934 274 HB3 PHE 39 1HB PHE 39 -11.995 0.642 -1.054 275 HD1 PHE 39 1HD PHE 39 -12.999 0.281 1.205 276 HD2 PHE 39 2HD PHE 39 -14.194 3.481 -1.332 277 HE1 PHE 39 1HE PHE 39 -15.082 0.522 2.495 278 HE2 PHE 39 2HE PHE 39 -16.276 3.730 -0.044 279 HZ PHE 39 HZ PHE 39 -16.721 2.249 1.871 280 H ARG 40 HN ARG 40 -9.189 3.803 -1.415 281 HA ARG 40 HA ARG 40 -7.832 1.554 -2.689 282 HB2 ARG 40 2HB ARG 40 -8.624 3.622 -4.008 283 HB3 ARG 40 1HB ARG 40 -7.328 4.491 -3.201 284 HG2 ARG 40 2HG ARG 40 -6.528 3.847 -5.337 285 HG3 ARG 40 1HG ARG 40 -5.731 2.802 -4.154 286 HD2 ARG 40 2HD ARG 40 -6.415 1.456 -6.010 287 HD3 ARG 40 1HD ARG 40 -7.475 1.068 -4.658 288 HE ARG 40 HE ARG 40 -8.568 3.133 -6.243 289 HH11 ARG 40 1HH1 ARG 40 -8.239 -0.409 -6.094 290 HH12 ARG 40 2HH1 ARG 40 -9.421 -0.705 -7.275 291 HH21 ARG 40 1HH2 ARG 40 -10.244 2.720 -7.804 292 HH22 ARG 40 2HH2 ARG 40 -10.605 1.121 -8.260 293 H CYS 41 HN CYS 41 -5.456 1.567 -2.589 294 HA CYS 41 HA CYS 41 -4.604 2.285 0.069 295 HB2 CYS 41 2HB CYS 41 -3.517 0.451 -2.018 296 HB3 CYS 41 1HB CYS 41 -2.613 0.871 -0.570 297 H TRP 42 HN TRP 42 -3.291 3.808 0.510 298 HA TRP 42 HA TRP 42 -1.621 4.948 -1.577 299 HB2 TRP 42 2HB TRP 42 -3.072 6.074 0.723 300 HB3 TRP 42 1HB TRP 42 -1.392 6.585 0.655 301 HD1 TRP 42 1HD TRP 42 -0.675 8.174 -1.380 302 HE1 TRP 42 1HE TRP 42 -2.019 9.659 -2.988 303 HE3 TRP 42 3HE TRP 42 -5.341 6.235 -0.591 304 HZ2 TRP 42 2HZ TRP 42 -4.694 9.980 -3.809 305 HZ3 TRP 42 3HZ TRP 42 -7.240 7.209 -1.820 306 HH2 TRP 42 2HH TRP 42 -6.916 9.036 -3.395 307 H CYS 43 HN CYS 43 0.254 4.028 -1.525 308 HA CYS 43 HA CYS 43 1.191 2.887 1.002 309 HB2 CYS 43 2HB CYS 43 1.792 2.039 -1.839 310 HB3 CYS 43 1HB CYS 43 2.451 1.293 -0.385 311 H THR 44 HN THR 44 3.185 3.474 1.690 312 HA THR 44 HA THR 44 4.301 5.818 0.512 313 HB THR 44 HB THR 44 5.326 4.171 2.839 314 HG1 THR 44 1HG THR 44 3.119 5.767 2.613 315 HG21 THR 44 1HG2 THR 44 6.419 6.277 3.501 316 HG22 THR 44 2HG2 THR 44 5.799 7.045 2.040 317 HG23 THR 44 3HG2 THR 44 6.967 5.731 1.916 318 H LYS 45 HN LYS 45 5.653 5.712 -1.134 319 HA LYS 45 HA LYS 45 7.596 3.525 -1.203 320 HB2 LYS 45 2HB LYS 45 7.712 3.848 -3.696 321 HB3 LYS 45 1HB LYS 45 6.181 3.227 -3.110 322 HG2 LYS 45 2HG LYS 45 5.068 5.249 -3.534 323 HG3 LYS 45 1HG LYS 45 6.582 6.140 -3.709 324 HD2 LYS 45 2HD LYS 45 5.511 5.707 -5.889 325 HD3 LYS 45 1HD LYS 45 7.090 4.946 -5.766 326 HE2 LYS 45 2HE LYS 45 5.631 3.389 -6.835 327 HE3 LYS 45 1HE LYS 45 5.892 2.793 -5.204 328 HZ1 LYS 45 1HZ LYS 45 3.669 3.625 -4.601 329 HZ2 LYS 45 2HZ LYS 45 3.604 2.645 -6.009 330 HZ3 LYS 45 3HZ LYS 45 3.528 4.286 -6.163 331 H ASN 46 HN ASN 46 9.648 4.197 -2.410 332 HA ASN 46 HA ASN 46 10.518 6.627 -1.123 333 HB2 ASN 46 2HB ASN 46 12.095 4.698 -2.848 334 HB3 ASN 46 1HB ASN 46 12.772 6.033 -1.930 335 HD21 ASN 46 1HD2 ASN 46 13.464 3.299 -1.758 336 HD22 ASN 46 2HD2 ASN 46 13.154 2.761 -0.155 337 H CYS 47 HN CYS 47 11.290 8.429 -2.135 338 HA CYS 47 HA CYS 47 11.067 8.559 -5.001 339 HB2 CYS 47 2HB CYS 47 9.860 10.771 -4.789 340 HB3 CYS 47 1HB CYS 47 8.902 9.361 -4.359 Start of MODEL 19 1 H1 LYS 1 1HT LYS 1 11.510 11.973 0.435 2 H2 LYS 1 2HT LYS 1 12.994 12.227 1.140 3 H3 LYS 1 3HT LYS 1 11.768 11.532 2.045 4 HA LYS 1 HA LYS 1 13.034 10.384 -0.353 5 HB2 LYS 1 2HB LYS 1 14.113 8.745 1.146 6 HB3 LYS 1 1HB LYS 1 14.620 10.387 1.511 7 HG2 LYS 1 2HG LYS 1 13.034 10.432 3.397 8 HG3 LYS 1 1HG LYS 1 12.592 8.764 3.032 9 HD2 LYS 1 2HD LYS 1 14.904 8.065 3.424 10 HD3 LYS 1 1HD LYS 1 15.346 9.734 3.771 11 HE2 LYS 1 2HE LYS 1 15.042 8.482 5.837 12 HE3 LYS 1 1HE LYS 1 13.827 9.745 5.687 13 HZ1 LYS 1 1HZ LYS 1 12.221 8.105 5.008 14 HZ2 LYS 1 2HZ LYS 1 12.903 7.635 6.471 15 HZ3 LYS 1 3HZ LYS 1 13.378 6.876 5.046 16 H THR 2 HN THR 2 10.280 10.622 1.072 17 HA THR 2 HA THR 2 9.403 8.059 0.060 18 HB THR 2 HB THR 2 7.781 7.966 2.077 19 HG1 THR 2 1HG THR 2 8.541 10.061 2.874 20 HG21 THR 2 1HG2 THR 2 9.486 6.270 1.700 21 HG22 THR 2 2HG2 THR 2 9.383 6.639 3.423 22 HG23 THR 2 3HG2 THR 2 10.708 7.292 2.455 23 H CYS 3 HN CYS 3 7.356 8.103 -0.776 24 HA CYS 3 HA CYS 3 5.788 10.470 -0.326 25 HB2 CYS 3 2HB CYS 3 5.359 10.865 -2.701 26 HB3 CYS 3 1HB CYS 3 7.085 10.931 -2.418 27 H GLU 4 HN GLU 4 3.609 10.024 -0.351 28 HA GLU 4 HA GLU 4 3.045 7.177 -0.419 29 HB2 GLU 4 2HB GLU 4 2.499 8.529 1.605 30 HB3 GLU 4 1HB GLU 4 1.371 9.453 0.624 31 HG2 GLU 4 2HG GLU 4 -0.025 7.576 0.324 32 HG3 GLU 4 1HG GLU 4 1.167 6.489 1.048 33 H ASN 5 HN ASN 5 2.108 6.345 -2.116 34 HA ASN 5 HA ASN 5 0.422 8.022 -3.799 35 HB2 ASN 5 2HB ASN 5 2.797 8.156 -4.651 36 HB3 ASN 5 1HB ASN 5 2.761 6.413 -4.865 37 HD21 ASN 5 1HD2 ASN 5 1.523 9.452 -5.994 38 HD22 ASN 5 2HD2 ASN 5 0.949 8.897 -7.512 39 H LEU 6 HN LEU 6 -0.578 6.581 -5.498 40 HA LEU 6 HA LEU 6 -1.896 4.525 -4.158 41 HB2 LEU 6 2HB LEU 6 -1.862 5.327 -7.041 42 HB3 LEU 6 1HB LEU 6 -2.896 4.058 -6.403 43 HG LEU 6 HG LEU 6 -2.957 6.960 -5.602 44 HD11 LEU 6 1HD1 LEU 6 -5.145 6.954 -6.646 45 HD12 LEU 6 2HD1 LEU 6 -4.929 5.275 -7.123 46 HD13 LEU 6 3HD1 LEU 6 -3.905 6.535 -7.838 47 HD21 LEU 6 1HD2 LEU 6 -3.520 5.601 -3.739 48 HD22 LEU 6 2HD2 LEU 6 -4.549 4.598 -4.751 49 HD23 LEU 6 3HD2 LEU 6 -5.008 6.269 -4.414 50 H ALA 7 HN ALA 7 -1.751 2.444 -4.257 51 HA ALA 7 HA ALA 7 0.635 1.116 -4.883 52 HB1 ALA 7 1HB ALA 7 -1.024 0.394 -3.241 53 HB2 ALA 7 2HB ALA 7 -0.605 -0.912 -4.361 54 HB3 ALA 7 3HB ALA 7 -2.133 -0.030 -4.541 55 H ASP 8 HN ASP 8 1.106 -0.369 -6.567 56 HA ASP 8 HA ASP 8 -0.192 0.468 -9.059 57 HB2 ASP 8 2HB ASP 8 2.210 0.917 -8.930 58 HB3 ASP 8 1HB ASP 8 2.521 -0.791 -8.646 59 H THR 9 HN THR 9 0.894 -2.454 -7.356 60 HA THR 9 HA THR 9 -0.494 -3.925 -9.438 61 HB THR 9 HB THR 9 0.768 -5.948 -8.435 62 HG1 THR 9 1HG THR 9 1.593 -4.839 -6.632 63 HG21 THR 9 1HG2 THR 9 1.145 -5.030 -10.666 64 HG22 THR 9 2HG2 THR 9 2.667 -5.507 -9.919 65 HG23 THR 9 3HG2 THR 9 2.216 -3.802 -9.991 66 H TYR 10 HN TYR 10 -0.825 -3.020 -6.220 67 HA TYR 10 HA TYR 10 -2.342 -5.234 -5.353 68 HB2 TYR 10 2HB TYR 10 -1.537 -3.548 -3.738 69 HB3 TYR 10 1HB TYR 10 -2.592 -2.340 -4.468 70 HD1 TYR 10 1HD TYR 10 -2.588 -5.523 -2.560 71 HD2 TYR 10 2HD TYR 10 -4.868 -2.172 -3.835 72 HE1 TYR 10 1HE TYR 10 -4.408 -6.197 -1.061 73 HE2 TYR 10 2HE TYR 10 -6.684 -2.828 -2.353 74 HH TYR 10 HH TYR 10 -7.531 -4.714 -1.228 75 H LYS 11 HN LYS 11 -4.097 -5.960 -6.199 76 HA LYS 11 HA LYS 11 -5.696 -4.136 -7.791 77 HB2 LYS 11 2HB LYS 11 -5.365 -7.122 -7.915 78 HB3 LYS 11 1HB LYS 11 -6.569 -6.245 -8.854 79 HG2 LYS 11 2HG LYS 11 -4.857 -4.992 -10.000 80 HG3 LYS 11 1HG LYS 11 -3.609 -5.694 -8.979 81 HD2 LYS 11 2HD LYS 11 -5.370 -7.311 -10.813 82 HD3 LYS 11 1HD LYS 11 -3.798 -6.669 -11.287 83 HE2 LYS 11 2HE LYS 11 -2.726 -7.941 -9.502 84 HE3 LYS 11 1HE LYS 11 -4.290 -8.557 -8.978 85 HZ1 LYS 11 1HZ LYS 11 -3.109 -10.149 -10.353 86 HZ2 LYS 11 2HZ LYS 11 -3.061 -9.062 -11.637 87 HZ3 LYS 11 3HZ LYS 11 -4.541 -9.660 -11.079 88 H GLY 12 HN GLY 12 -7.700 -3.697 -7.343 89 HA2 GLY 12 2HA GLY 12 -9.837 -4.089 -6.469 90 HA3 GLY 12 1HA GLY 12 -9.153 -5.287 -5.369 91 HA PRO 13 HA PRO 13 -9.345 -1.199 -3.124 92 HB2 PRO 13 2HB PRO 13 -11.700 -1.942 -1.672 93 HB3 PRO 13 1HB PRO 13 -11.527 -0.629 -2.834 94 HG2 PRO 13 2HG PRO 13 -13.071 -2.895 -3.224 95 HG3 PRO 13 1HG PRO 13 -12.468 -1.846 -4.514 96 HD2 PRO 13 2HD PRO 13 -11.419 -4.470 -3.552 97 HD3 PRO 13 1HD PRO 13 -11.485 -3.810 -5.201 98 H CYS 14 HN CYS 14 -9.272 -0.944 -0.756 99 HA CYS 14 HA CYS 14 -7.993 -3.202 0.470 100 HB2 CYS 14 2HB CYS 14 -7.005 -1.041 0.853 101 HB3 CYS 14 1HB CYS 14 -8.533 -0.396 1.441 102 H PHE 15 HN PHE 15 -9.185 -4.725 1.328 103 HA PHE 15 HA PHE 15 -11.695 -4.036 2.629 104 HB2 PHE 15 2HB PHE 15 -10.473 -6.725 1.983 105 HB3 PHE 15 1HB PHE 15 -12.057 -6.476 2.706 106 HD1 PHE 15 1HD PHE 15 -13.767 -5.170 1.367 107 HD2 PHE 15 2HD PHE 15 -10.209 -6.747 -0.329 108 HE1 PHE 15 1HE PHE 15 -14.772 -5.027 -0.869 109 HE2 PHE 15 2HE PHE 15 -11.204 -6.611 -2.564 110 HZ PHE 15 HZ PHE 15 -13.491 -5.745 -2.837 111 H THR 16 HN THR 16 -8.587 -5.550 3.187 112 HA THR 16 HA THR 16 -8.889 -4.987 6.035 113 HB THR 16 HB THR 16 -7.408 -7.342 4.804 114 HG1 THR 16 1HG THR 16 -10.026 -7.025 5.775 115 HG21 THR 16 1HG2 THR 16 -6.491 -6.592 6.949 116 HG22 THR 16 2HG2 THR 16 -7.303 -8.147 7.142 117 HG23 THR 16 3HG2 THR 16 -8.096 -6.665 7.673 118 H THR 17 HN THR 17 -7.350 -3.573 6.665 119 HA THR 17 HA THR 17 -5.580 -2.431 4.872 120 HB THR 17 HB THR 17 -5.575 -2.323 7.889 121 HG1 THR 17 1HG THR 17 -7.022 -1.208 5.814 122 HG21 THR 17 1HG2 THR 17 -4.429 -0.385 5.845 123 HG22 THR 17 2HG2 THR 17 -3.475 -1.429 6.896 124 HG23 THR 17 3HG2 THR 17 -4.459 -0.140 7.592 125 H GLY 18 HN GLY 18 -5.053 -5.006 7.205 126 HA2 GLY 18 2HA GLY 18 -2.273 -5.120 7.130 127 HA3 GLY 18 1HA GLY 18 -3.333 -6.478 7.476 128 H SER 19 HN SER 19 -4.654 -6.544 4.933 129 HA SER 19 HA SER 19 -2.817 -8.081 3.432 130 HB2 SER 19 2HB SER 19 -5.532 -7.020 2.658 131 HB3 SER 19 1HB SER 19 -4.690 -8.394 1.930 132 HG SER 19 HG SER 19 -4.999 -9.559 3.673 133 H CYS 20 HN CYS 20 -4.199 -4.864 3.086 134 HA CYS 20 HA CYS 20 -3.127 -4.205 0.556 135 HB2 CYS 20 2HB CYS 20 -4.917 -2.885 1.492 136 HB3 CYS 20 1HB CYS 20 -3.975 -2.536 2.932 137 H ASP 21 HN ASP 21 -2.074 -3.585 3.848 138 HA ASP 21 HA ASP 21 0.358 -2.314 3.359 139 HB2 ASP 21 2HB ASP 21 -0.844 -2.334 5.507 140 HB3 ASP 21 1HB ASP 21 -0.522 -4.051 5.668 141 H ASP 22 HN ASP 22 -0.513 -5.671 3.714 142 HA ASP 22 HA ASP 22 2.010 -6.884 3.723 143 HB2 ASP 22 2HB ASP 22 -0.066 -8.078 4.281 144 HB3 ASP 22 1HB ASP 22 -0.607 -7.915 2.619 145 H HIS 23 HN HIS 23 -0.208 -6.333 0.980 146 HA HIS 23 HA HIS 23 1.480 -7.393 -0.980 147 HB2 HIS 23 2HB HIS 23 -0.958 -7.021 -1.297 148 HB3 HIS 23 1HB HIS 23 -0.670 -5.286 -1.329 149 HD1 HIS 23 1HD HIS 23 -0.873 -8.195 -3.536 150 HD2 HIS 23 2HD HIS 23 0.931 -4.459 -3.607 151 HE1 HIS 23 1HE HIS 23 -0.211 -7.791 -5.934 152 H CYS 24 HN CYS 24 0.980 -4.002 -0.003 153 HA CYS 24 HA CYS 24 2.761 -2.988 -1.878 154 HB2 CYS 24 2HB CYS 24 1.747 -1.788 0.692 155 HB3 CYS 24 1HB CYS 24 2.804 -0.910 -0.411 156 H LYS 25 HN LYS 25 3.435 -4.208 1.352 157 HA LYS 25 HA LYS 25 6.168 -3.280 1.232 158 HB2 LYS 25 2HB LYS 25 4.878 -5.284 3.069 159 HB3 LYS 25 1HB LYS 25 6.495 -4.631 3.272 160 HG2 LYS 25 2HG LYS 25 5.573 -2.406 3.604 161 HG3 LYS 25 1HG LYS 25 3.946 -3.032 3.339 162 HD2 LYS 25 2HD LYS 25 5.815 -3.720 5.611 163 HD3 LYS 25 1HD LYS 25 4.310 -2.802 5.716 164 HE2 LYS 25 2HE LYS 25 3.143 -4.866 4.841 165 HE3 LYS 25 1HE LYS 25 4.683 -5.697 5.060 166 HZ1 LYS 25 1HZ LYS 25 3.009 -4.417 7.106 167 HZ2 LYS 25 2HZ LYS 25 4.534 -5.057 7.471 168 HZ3 LYS 25 3HZ LYS 25 3.269 -6.067 6.952 169 H ASN 26 HN ASN 26 4.526 -6.387 0.803 170 HA ASN 26 HA ASN 26 6.982 -7.837 0.467 171 HB2 ASN 26 2HB ASN 26 4.131 -8.692 0.003 172 HB3 ASN 26 1HB ASN 26 5.508 -9.767 -0.124 173 HD21 ASN 26 1HD2 ASN 26 3.244 -9.966 1.591 174 HD22 ASN 26 2HD2 ASN 26 3.802 -9.964 3.198 175 H LYS 27 HN LYS 27 4.318 -7.069 -1.735 176 HA LYS 27 HA LYS 27 5.781 -8.214 -3.936 177 HB2 LYS 27 2HB LYS 27 3.390 -8.629 -3.745 178 HB3 LYS 27 1HB LYS 27 3.063 -6.908 -3.785 179 HG2 LYS 27 2HG LYS 27 2.536 -7.950 -5.910 180 HG3 LYS 27 1HG LYS 27 3.867 -6.808 -6.088 181 HD2 LYS 27 2HD LYS 27 5.464 -8.650 -6.059 182 HD3 LYS 27 1HD LYS 27 4.146 -9.806 -5.841 183 HE2 LYS 27 2HE LYS 27 3.215 -9.199 -7.981 184 HE3 LYS 27 1HE LYS 27 4.423 -7.936 -8.180 185 HZ1 LYS 27 1HZ LYS 27 6.133 -9.654 -8.228 186 HZ2 LYS 27 2HZ LYS 27 4.996 -9.878 -9.447 187 HZ3 LYS 27 3HZ LYS 27 4.957 -10.856 -8.075 188 H GLU 28 HN GLU 28 4.576 -5.007 -2.995 189 HA GLU 28 HA GLU 28 5.864 -3.955 -5.348 190 HB2 GLU 28 2HB GLU 28 4.208 -2.518 -3.293 191 HB3 GLU 28 1HB GLU 28 4.880 -1.768 -4.737 192 HG2 GLU 28 2HG GLU 28 3.656 -3.640 -6.003 193 HG3 GLU 28 1HG GLU 28 2.765 -3.854 -4.510 194 H HIS 29 HN HIS 29 6.839 -4.504 -2.246 195 HA HIS 29 HA HIS 29 8.725 -3.998 -1.066 196 HB2 HIS 29 2HB HIS 29 9.704 -3.080 -3.784 197 HB3 HIS 29 1HB HIS 29 10.736 -3.207 -2.368 198 HD1 HIS 29 1HD HIS 29 9.767 -5.101 -5.278 199 HD2 HIS 29 2HD HIS 29 10.660 -5.987 -1.320 200 HE1 HIS 29 1HE HIS 29 10.420 -7.524 -5.250 201 H LEU 30 HN LEU 30 6.673 -2.130 -1.000 202 HA LEU 30 HA LEU 30 7.994 0.470 -0.964 203 HB2 LEU 30 2HB LEU 30 5.125 -0.176 -0.276 204 HB3 LEU 30 1HB LEU 30 5.791 1.397 -0.660 205 HG LEU 30 HG LEU 30 5.313 -0.901 -2.537 206 HD11 LEU 30 1HD1 LEU 30 4.109 1.843 -2.436 207 HD12 LEU 30 2HD1 LEU 30 3.332 0.316 -2.027 208 HD13 LEU 30 3HD1 LEU 30 3.822 0.633 -3.686 209 HD21 LEU 30 1HD2 LEU 30 6.126 0.587 -4.354 210 HD22 LEU 30 2HD2 LEU 30 7.381 0.081 -3.233 211 HD23 LEU 30 3HD2 LEU 30 6.724 1.707 -3.126 212 H ARG 31 HN ARG 31 6.961 1.758 1.183 213 HA ARG 31 HA ARG 31 8.395 0.491 3.313 214 HB2 ARG 31 2HB ARG 31 8.424 2.947 3.055 215 HB3 ARG 31 1HB ARG 31 6.692 2.998 3.346 216 HG2 ARG 31 2HG ARG 31 7.097 2.044 5.608 217 HG3 ARG 31 1HG ARG 31 8.828 2.171 5.304 218 HD2 ARG 31 2HD ARG 31 8.560 4.612 4.995 219 HD3 ARG 31 1HD ARG 31 6.846 4.447 5.374 220 HE ARG 31 HE ARG 31 8.715 3.426 7.330 221 HH11 ARG 31 1HH1 ARG 31 6.644 6.178 6.432 222 HH12 ARG 31 2HH1 ARG 31 6.594 6.787 8.026 223 HH21 ARG 31 1HH2 ARG 31 8.661 4.347 9.453 224 HH22 ARG 31 2HH2 ARG 31 7.768 5.780 9.740 225 H SER 32 HN SER 32 5.001 1.469 2.855 226 HA SER 32 HA SER 32 4.046 -0.803 4.310 227 HB2 SER 32 2HB SER 32 2.816 0.750 5.932 228 HB3 SER 32 1HB SER 32 4.552 0.577 6.208 229 HG SER 32 HG SER 32 3.483 2.793 6.131 230 H GLY 33 HN GLY 33 1.564 -0.627 4.343 231 HA2 GLY 33 2HA GLY 33 0.663 0.976 2.044 232 HA3 GLY 33 1HA GLY 33 0.094 -0.662 2.266 233 H ARG 34 HN ARG 34 -1.210 2.111 2.294 234 HA ARG 34 HA ARG 34 -2.540 1.785 4.876 235 HB2 ARG 34 2HB ARG 34 -1.774 4.383 3.550 236 HB3 ARG 34 1HB ARG 34 -2.704 4.227 5.033 237 HG2 ARG 34 2HG ARG 34 -0.804 3.239 6.161 238 HG3 ARG 34 1HG ARG 34 0.132 3.280 4.667 239 HD2 ARG 34 2HD ARG 34 0.739 5.135 6.099 240 HD3 ARG 34 1HD ARG 34 -0.052 5.717 4.636 241 HE ARG 34 HE ARG 34 -1.767 5.306 6.904 242 HH11 ARG 34 1HH1 ARG 34 0.049 7.610 4.945 243 HH12 ARG 34 2HH1 ARG 34 -0.562 8.987 5.736 244 HH21 ARG 34 1HH2 ARG 34 -2.743 7.203 7.887 245 HH22 ARG 34 2HH2 ARG 34 -2.218 8.751 7.408 246 H CYS 35 HN CYS 35 -4.700 2.167 4.892 247 HA CYS 35 HA CYS 35 -5.958 2.311 2.243 248 HB2 CYS 35 2HB CYS 35 -7.110 1.288 4.839 249 HB3 CYS 35 1HB CYS 35 -7.796 1.111 3.223 250 H ARG 36 HN ARG 36 -6.451 4.253 1.820 251 HA ARG 36 HA ARG 36 -7.163 6.148 3.878 252 HB2 ARG 36 2HB ARG 36 -7.003 6.395 0.903 253 HB3 ARG 36 1HB ARG 36 -7.176 7.760 2.015 254 HG2 ARG 36 2HG ARG 36 -4.836 5.876 1.784 255 HG3 ARG 36 1HG ARG 36 -4.877 7.525 1.165 256 HD2 ARG 36 2HD ARG 36 -5.019 6.672 4.064 257 HD3 ARG 36 1HD ARG 36 -3.606 7.328 3.254 258 HE ARG 36 HE ARG 36 -6.090 8.864 3.575 259 HH11 ARG 36 1HH1 ARG 36 -2.484 8.772 3.652 260 HH12 ARG 36 2HH1 ARG 36 -2.385 10.262 4.464 261 HH21 ARG 36 1HH2 ARG 36 -5.816 10.960 4.632 262 HH22 ARG 36 2HH2 ARG 36 -4.246 11.509 4.987 263 H ASP 37 HN ASP 37 -9.072 7.682 2.948 264 HA ASP 37 HA ASP 37 -11.427 6.328 3.577 265 HB2 ASP 37 2HB ASP 37 -11.145 8.728 3.909 266 HB3 ASP 37 1HB ASP 37 -11.135 8.976 2.169 267 H ASP 38 HN ASP 38 -10.069 6.958 0.425 268 HA ASP 38 HA ASP 38 -12.482 6.224 -0.995 269 HB2 ASP 38 2HB ASP 38 -9.657 6.548 -2.035 270 HB3 ASP 38 1HB ASP 38 -11.045 6.195 -3.050 271 H PHE 39 HN PHE 39 -10.363 4.453 0.709 272 HA PHE 39 HA PHE 39 -9.867 2.348 0.979 273 HB2 PHE 39 2HB PHE 39 -12.275 1.903 -0.753 274 HB3 PHE 39 1HB PHE 39 -11.332 0.554 -0.122 275 HD1 PHE 39 1HD PHE 39 -11.119 0.222 2.295 276 HD2 PHE 39 2HD PHE 39 -13.731 3.154 0.658 277 HE1 PHE 39 1HE PHE 39 -12.280 0.382 4.449 278 HE2 PHE 39 2HE PHE 39 -14.896 3.313 2.803 279 HZ PHE 39 HZ PHE 39 -14.170 1.930 4.703 280 H ARG 40 HN ARG 40 -9.183 3.780 -1.750 281 HA ARG 40 HA ARG 40 -7.884 1.527 -2.971 282 HB2 ARG 40 2HB ARG 40 -8.631 3.464 -4.378 283 HB3 ARG 40 1HB ARG 40 -7.516 4.505 -3.501 284 HG2 ARG 40 2HG ARG 40 -6.547 3.926 -5.614 285 HG3 ARG 40 1HG ARG 40 -5.674 3.111 -4.307 286 HD2 ARG 40 2HD ARG 40 -6.984 1.070 -4.755 287 HD3 ARG 40 1HD ARG 40 -7.698 1.881 -6.153 288 HE ARG 40 HE ARG 40 -5.153 2.184 -6.680 289 HH11 ARG 40 1HH1 ARG 40 -7.010 -0.715 -5.769 290 HH12 ARG 40 2HH1 ARG 40 -5.822 -1.786 -6.348 291 HH21 ARG 40 1HH2 ARG 40 -3.536 0.640 -7.483 292 HH22 ARG 40 2HH2 ARG 40 -3.864 -1.028 -7.342 293 H CYS 41 HN CYS 41 -5.632 1.146 -2.833 294 HA CYS 41 HA CYS 41 -4.602 1.892 -0.301 295 HB2 CYS 41 2HB CYS 41 -3.596 0.079 -2.450 296 HB3 CYS 41 1HB CYS 41 -2.651 0.447 -1.009 297 H TRP 42 HN TRP 42 -3.648 3.627 0.092 298 HA TRP 42 HA TRP 42 -1.793 4.781 -1.837 299 HB2 TRP 42 2HB TRP 42 -3.363 5.841 0.456 300 HB3 TRP 42 1HB TRP 42 -1.735 6.458 0.321 301 HD1 TRP 42 1HD TRP 42 -1.259 8.192 -1.593 302 HE1 TRP 42 1HE TRP 42 -2.816 9.646 -3.064 303 HE3 TRP 42 3HE TRP 42 -5.654 5.690 -0.885 304 HZ2 TRP 42 2HZ TRP 42 -5.524 9.718 -3.807 305 HZ3 TRP 42 3HZ TRP 42 -7.670 6.516 -2.001 306 HH2 TRP 42 2HH TRP 42 -7.609 8.480 -3.436 307 H CYS 43 HN CYS 43 0.032 3.735 -1.582 308 HA CYS 43 HA CYS 43 0.740 2.883 1.099 309 HB2 CYS 43 2HB CYS 43 1.661 1.865 -1.595 310 HB3 CYS 43 1HB CYS 43 2.207 1.246 -0.032 311 H THR 44 HN THR 44 2.650 3.463 1.980 312 HA THR 44 HA THR 44 3.829 5.868 0.964 313 HB THR 44 HB THR 44 4.682 4.163 3.320 314 HG1 THR 44 1HG THR 44 2.481 5.929 3.029 315 HG21 THR 44 1HG2 THR 44 6.267 5.919 2.654 316 HG22 THR 44 2HG2 THR 44 5.524 6.302 4.206 317 HG23 THR 44 3HG2 THR 44 4.978 7.121 2.741 318 H LYS 45 HN LYS 45 5.340 5.687 -0.604 319 HA LYS 45 HA LYS 45 6.997 3.289 -0.592 320 HB2 LYS 45 2HB LYS 45 7.237 3.688 -3.042 321 HB3 LYS 45 1HB LYS 45 5.609 3.259 -2.513 322 HG2 LYS 45 2HG LYS 45 5.059 5.694 -2.599 323 HG3 LYS 45 1HG LYS 45 6.631 5.953 -3.351 324 HD2 LYS 45 2HD LYS 45 4.443 4.167 -4.423 325 HD3 LYS 45 1HD LYS 45 4.820 5.789 -4.998 326 HE2 LYS 45 2HE LYS 45 7.047 5.031 -5.677 327 HE3 LYS 45 1HE LYS 45 6.681 3.413 -5.079 328 HZ1 LYS 45 1HZ LYS 45 4.911 3.249 -6.709 329 HZ2 LYS 45 2HZ LYS 45 6.364 3.549 -7.460 330 HZ3 LYS 45 3HZ LYS 45 5.241 4.795 -7.279 331 H ASN 46 HN ASN 46 9.159 3.559 -1.445 332 HA ASN 46 HA ASN 46 10.287 5.957 -0.322 333 HB2 ASN 46 2HB ASN 46 11.649 3.509 -1.491 334 HB3 ASN 46 1HB ASN 46 12.484 4.865 -0.745 335 HD21 ASN 46 1HD2 ASN 46 10.583 2.044 -0.197 336 HD22 ASN 46 2HD2 ASN 46 10.765 1.974 1.515 337 H CYS 47 HN CYS 47 10.840 7.613 -1.410 338 HA CYS 47 HA CYS 47 10.929 7.422 -4.320 339 HB2 CYS 47 2HB CYS 47 9.580 9.634 -2.731 340 HB3 CYS 47 1HB CYS 47 9.542 9.407 -4.482 Start of MODEL 20 1 H1 LYS 1 1HT LYS 1 12.602 11.234 1.382 2 H2 LYS 1 2HT LYS 1 12.480 12.848 1.909 3 H3 LYS 1 3HT LYS 1 11.516 12.272 0.638 4 HA LYS 1 HA LYS 1 11.368 11.261 3.383 5 HB2 LYS 1 2HB LYS 1 9.575 13.139 1.829 6 HB3 LYS 1 1HB LYS 1 9.044 12.306 3.271 7 HG2 LYS 1 2HG LYS 1 10.789 13.429 4.546 8 HG3 LYS 1 1HG LYS 1 11.281 14.265 3.071 9 HD2 LYS 1 2HD LYS 1 9.062 15.287 2.901 10 HD3 LYS 1 1HD LYS 1 8.550 14.428 4.348 11 HE2 LYS 1 2HE LYS 1 10.749 16.488 4.203 12 HE3 LYS 1 1HE LYS 1 9.126 16.761 4.827 13 HZ1 LYS 1 1HZ LYS 1 11.161 14.921 5.970 14 HZ2 LYS 1 2HZ LYS 1 9.580 15.054 6.516 15 HZ3 LYS 1 3HZ LYS 1 10.613 16.364 6.649 16 H THR 2 HN THR 2 8.764 10.553 3.251 17 HA THR 2 HA THR 2 8.854 8.300 1.468 18 HB THR 2 HB THR 2 6.701 7.773 2.762 19 HG1 THR 2 1HG THR 2 6.788 8.889 4.870 20 HG21 THR 2 1HG2 THR 2 8.835 6.666 3.144 21 HG22 THR 2 2HG2 THR 2 7.993 6.946 4.671 22 HG23 THR 2 3HG2 THR 2 9.340 7.984 4.197 23 H CYS 3 HN CYS 3 7.338 7.886 -0.060 24 HA CYS 3 HA CYS 3 5.530 10.091 -0.775 25 HB2 CYS 3 2HB CYS 3 6.789 8.031 -2.602 26 HB3 CYS 3 1HB CYS 3 5.762 9.371 -3.099 27 H GLU 4 HN GLU 4 3.476 9.547 -0.439 28 HA GLU 4 HA GLU 4 2.752 6.717 -0.391 29 HB2 GLU 4 2HB GLU 4 2.301 8.148 1.624 30 HB3 GLU 4 1HB GLU 4 1.216 9.114 0.638 31 HG2 GLU 4 2HG GLU 4 -0.204 7.195 0.294 32 HG3 GLU 4 1HG GLU 4 0.885 6.186 1.250 33 H ASN 5 HN ASN 5 1.990 6.031 -2.244 34 HA ASN 5 HA ASN 5 0.170 7.696 -3.818 35 HB2 ASN 5 2HB ASN 5 1.363 7.180 -5.903 36 HB3 ASN 5 1HB ASN 5 2.394 8.079 -4.800 37 HD21 ASN 5 1HD2 ASN 5 1.916 5.128 -6.489 38 HD22 ASN 5 2HD2 ASN 5 3.415 4.394 -6.069 39 H LEU 6 HN LEU 6 -0.700 6.301 -5.673 40 HA LEU 6 HA LEU 6 -2.053 4.216 -4.346 41 HB2 LEU 6 2HB LEU 6 -2.062 5.098 -7.186 42 HB3 LEU 6 1HB LEU 6 -3.085 3.802 -6.585 43 HG LEU 6 HG LEU 6 -3.151 6.682 -5.680 44 HD11 LEU 6 1HD1 LEU 6 -4.093 6.271 -7.936 45 HD12 LEU 6 2HD1 LEU 6 -5.295 6.714 -6.709 46 HD13 LEU 6 3HD1 LEU 6 -5.139 5.033 -7.205 47 HD21 LEU 6 1HD2 LEU 6 -4.785 4.299 -4.908 48 HD22 LEU 6 2HD2 LEU 6 -5.169 5.967 -4.498 49 HD23 LEU 6 3HD2 LEU 6 -3.709 5.224 -3.856 50 H ALA 7 HN ALA 7 -2.167 2.130 -4.627 51 HA ALA 7 HA ALA 7 0.168 0.692 -5.437 52 HB1 ALA 7 1HB ALA 7 -1.147 -1.283 -4.816 53 HB2 ALA 7 2HB ALA 7 -2.582 -0.268 -4.651 54 HB3 ALA 7 3HB ALA 7 -1.215 -0.045 -3.561 55 H ASP 8 HN ASP 8 0.454 -0.459 -7.268 56 HA ASP 8 HA ASP 8 -1.353 0.168 -9.460 57 HB2 ASP 8 2HB ASP 8 0.977 0.609 -9.867 58 HB3 ASP 8 1HB ASP 8 1.406 -1.047 -9.452 59 H THR 9 HN THR 9 0.131 -2.782 -8.039 60 HA THR 9 HA THR 9 -1.540 -4.261 -9.881 61 HB THR 9 HB THR 9 0.867 -4.903 -9.678 62 HG1 THR 9 1HG THR 9 -0.718 -6.409 -10.368 63 HG21 THR 9 1HG2 THR 9 0.045 -5.924 -6.961 64 HG22 THR 9 2HG2 THR 9 1.138 -4.576 -7.268 65 HG23 THR 9 3HG2 THR 9 1.603 -6.214 -7.742 66 H TYR 10 HN TYR 10 -1.986 -3.044 -6.921 67 HA TYR 10 HA TYR 10 -3.319 -5.223 -5.637 68 HB2 TYR 10 2HB TYR 10 -2.440 -3.259 -4.374 69 HB3 TYR 10 1HB TYR 10 -3.668 -2.254 -5.130 70 HD1 TYR 10 1HD TYR 10 -3.082 -4.976 -2.721 71 HD2 TYR 10 2HD TYR 10 -5.949 -2.289 -4.334 72 HE1 TYR 10 1HE TYR 10 -4.616 -5.530 -0.892 73 HE2 TYR 10 2HE TYR 10 -7.488 -2.834 -2.528 74 HH TYR 10 HH TYR 10 -7.916 -4.539 -0.941 75 H LYS 11 HN LYS 11 -5.090 -6.116 -6.436 76 HA LYS 11 HA LYS 11 -6.890 -4.456 -7.973 77 HB2 LYS 11 2HB LYS 11 -6.062 -6.486 -9.037 78 HB3 LYS 11 1HB LYS 11 -6.707 -7.451 -7.721 79 HG2 LYS 11 2HG LYS 11 -8.953 -6.785 -8.294 80 HG3 LYS 11 1HG LYS 11 -8.335 -5.752 -9.581 81 HD2 LYS 11 2HD LYS 11 -8.019 -8.750 -9.434 82 HD3 LYS 11 1HD LYS 11 -9.190 -7.887 -10.430 83 HE2 LYS 11 2HE LYS 11 -7.236 -6.723 -11.510 84 HE3 LYS 11 1HE LYS 11 -6.198 -7.837 -10.642 85 HZ1 LYS 11 1HZ LYS 11 -7.219 -9.704 -11.753 86 HZ2 LYS 11 2HZ LYS 11 -6.695 -8.605 -12.913 87 HZ3 LYS 11 3HZ LYS 11 -8.323 -8.694 -12.515 88 H GLY 12 HN GLY 12 -8.720 -3.841 -7.172 89 HA2 GLY 12 2HA GLY 12 -10.787 -4.258 -6.128 90 HA3 GLY 12 1HA GLY 12 -9.979 -5.379 -5.034 91 HA PRO 13 HA PRO 13 -10.006 -1.307 -2.903 92 HB2 PRO 13 2HB PRO 13 -12.215 -1.916 -1.252 93 HB3 PRO 13 1HB PRO 13 -12.189 -0.764 -2.586 94 HG2 PRO 13 2HG PRO 13 -13.653 -3.143 -2.515 95 HG3 PRO 13 1HG PRO 13 -13.294 -2.191 -3.965 96 HD2 PRO 13 2HD PRO 13 -11.956 -4.647 -2.919 97 HD3 PRO 13 1HD PRO 13 -12.259 -4.154 -4.600 98 H CYS 14 HN CYS 14 -9.813 -0.980 -0.545 99 HA CYS 14 HA CYS 14 -8.436 -3.197 0.673 100 HB2 CYS 14 2HB CYS 14 -7.311 -1.097 0.814 101 HB3 CYS 14 1HB CYS 14 -8.750 -0.298 1.439 102 H PHE 15 HN PHE 15 -9.436 -4.533 1.911 103 HA PHE 15 HA PHE 15 -11.714 -3.603 3.492 104 HB2 PHE 15 2HB PHE 15 -10.922 -6.439 2.744 105 HB3 PHE 15 1HB PHE 15 -12.316 -5.992 3.721 106 HD1 PHE 15 1HD PHE 15 -11.118 -6.597 0.425 107 HD2 PHE 15 2HD PHE 15 -14.072 -4.477 2.639 108 HE1 PHE 15 1HE PHE 15 -12.488 -6.378 -1.605 109 HE2 PHE 15 2HE PHE 15 -15.438 -4.258 0.621 110 HZ PHE 15 HZ PHE 15 -14.653 -5.208 -1.509 111 H THR 16 HN THR 16 -8.707 -5.453 3.572 112 HA THR 16 HA THR 16 -8.602 -5.055 6.469 113 HB THR 16 HB THR 16 -7.013 -7.019 4.835 114 HG1 THR 16 1HG THR 16 -8.578 -8.476 5.107 115 HG21 THR 16 1HG2 THR 16 -6.124 -6.507 7.053 116 HG22 THR 16 2HG2 THR 16 -6.725 -8.165 7.000 117 HG23 THR 16 3HG2 THR 16 -7.680 -6.907 7.781 118 H THR 17 HN THR 17 -7.311 -3.334 6.860 119 HA THR 17 HA THR 17 -5.667 -2.104 4.975 120 HB THR 17 HB THR 17 -5.610 -1.829 7.989 121 HG1 THR 17 1HG THR 17 -7.386 -1.117 6.048 122 HG21 THR 17 1HG2 THR 17 -4.697 0.092 5.823 123 HG22 THR 17 2HG2 THR 17 -3.630 -0.813 6.896 124 HG23 THR 17 3HG2 THR 17 -4.703 0.422 7.557 125 H GLY 18 HN GLY 18 -4.864 -4.481 7.451 126 HA2 GLY 18 2HA GLY 18 -2.062 -4.266 7.255 127 HA3 GLY 18 1HA GLY 18 -2.971 -5.615 7.927 128 H SER 19 HN SER 19 -4.468 -5.991 5.416 129 HA SER 19 HA SER 19 -2.618 -7.744 4.128 130 HB2 SER 19 2HB SER 19 -5.061 -8.270 4.344 131 HB3 SER 19 1HB SER 19 -5.414 -6.921 3.269 132 HG SER 19 HG SER 19 -4.113 -9.352 2.710 133 H CYS 20 HN CYS 20 -4.088 -4.635 3.509 134 HA CYS 20 HA CYS 20 -3.099 -4.190 0.919 135 HB2 CYS 20 2HB CYS 20 -4.915 -2.875 1.812 136 HB3 CYS 20 1HB CYS 20 -3.910 -2.306 3.135 137 H ASP 21 HN ASP 21 -1.850 -3.271 4.130 138 HA ASP 21 HA ASP 21 0.488 -1.989 3.271 139 HB2 ASP 21 2HB ASP 21 -0.245 -1.708 5.522 140 HB3 ASP 21 1HB ASP 21 -0.155 -3.424 5.874 141 H ASP 22 HN ASP 22 -0.136 -5.342 4.086 142 HA ASP 22 HA ASP 22 2.429 -6.429 3.710 143 HB2 ASP 22 2HB ASP 22 0.545 -7.677 4.712 144 HB3 ASP 22 1HB ASP 22 -0.256 -7.656 3.155 145 H HIS 23 HN HIS 23 -0.225 -5.890 1.455 146 HA HIS 23 HA HIS 23 0.933 -7.118 -0.791 147 HB2 HIS 23 2HB HIS 23 -1.493 -6.592 -0.573 148 HB3 HIS 23 1HB HIS 23 -1.111 -4.883 -0.696 149 HD1 HIS 23 1HD HIS 23 -1.852 -7.848 -2.747 150 HD2 HIS 23 2HD HIS 23 -0.101 -4.119 -3.282 151 HE1 HIS 23 1HE HIS 23 -1.827 -7.422 -5.238 152 H CYS 24 HN CYS 24 0.877 -3.755 0.311 153 HA CYS 24 HA CYS 24 2.265 -2.662 -1.801 154 HB2 CYS 24 2HB CYS 24 2.203 -1.792 1.082 155 HB3 CYS 24 1HB CYS 24 2.893 -0.831 -0.216 156 H LYS 25 HN LYS 25 3.528 -4.355 1.012 157 HA LYS 25 HA LYS 25 6.246 -3.591 0.445 158 HB2 LYS 25 2HB LYS 25 5.180 -5.715 2.293 159 HB3 LYS 25 1HB LYS 25 6.850 -5.177 2.218 160 HG2 LYS 25 2HG LYS 25 6.148 -2.933 2.878 161 HG3 LYS 25 1HG LYS 25 4.479 -3.500 2.978 162 HD2 LYS 25 2HD LYS 25 5.186 -5.145 4.677 163 HD3 LYS 25 1HD LYS 25 6.814 -4.469 4.610 164 HE2 LYS 25 2HE LYS 25 5.967 -2.301 5.297 165 HE3 LYS 25 1HE LYS 25 4.328 -2.939 5.327 166 HZ1 LYS 25 1HZ LYS 25 5.221 -2.865 7.517 167 HZ2 LYS 25 2HZ LYS 25 6.569 -3.765 7.075 168 HZ3 LYS 25 3HZ LYS 25 5.029 -4.482 7.070 169 H ASN 26 HN ASN 26 4.270 -6.417 -0.149 170 HA ASN 26 HA ASN 26 6.589 -7.845 -1.191 171 HB2 ASN 26 2HB ASN 26 3.752 -8.770 -0.847 172 HB3 ASN 26 1HB ASN 26 5.033 -9.769 -1.519 173 HD21 ASN 26 1HD2 ASN 26 3.685 -8.369 1.326 174 HD22 ASN 26 2HD2 ASN 26 4.683 -9.185 2.456 175 H LYS 27 HN LYS 27 3.449 -6.789 -2.438 176 HA LYS 27 HA LYS 27 4.135 -7.812 -5.055 177 HB2 LYS 27 2HB LYS 27 1.672 -6.355 -4.111 178 HB3 LYS 27 1HB LYS 27 1.872 -7.124 -5.675 179 HG2 LYS 27 2HG LYS 27 1.890 -8.550 -3.017 180 HG3 LYS 27 1HG LYS 27 0.524 -8.469 -4.126 181 HD2 LYS 27 2HD LYS 27 1.890 -9.593 -5.836 182 HD3 LYS 27 1HD LYS 27 3.209 -9.730 -4.672 183 HE2 LYS 27 2HE LYS 27 1.987 -11.822 -4.780 184 HE3 LYS 27 1HE LYS 27 1.750 -11.062 -3.209 185 HZ1 LYS 27 1HZ LYS 27 -0.315 -11.946 -4.073 186 HZ2 LYS 27 2HZ LYS 27 -0.182 -11.042 -5.471 187 HZ3 LYS 27 3HZ LYS 27 -0.435 -10.269 -4.001 188 H GLU 28 HN GLU 28 3.439 -4.680 -3.574 189 HA GLU 28 HA GLU 28 4.137 -3.267 -5.982 190 HB2 GLU 28 2HB GLU 28 3.623 -2.289 -3.176 191 HB3 GLU 28 1HB GLU 28 3.950 -1.240 -4.538 192 HG2 GLU 28 2HG GLU 28 1.644 -3.160 -4.479 193 HG3 GLU 28 1HG GLU 28 1.533 -1.483 -3.944 194 H HIS 29 HN HIS 29 5.754 -4.493 -3.258 195 HA HIS 29 HA HIS 29 7.934 -4.660 -2.637 196 HB2 HIS 29 2HB HIS 29 8.462 -3.415 -5.345 197 HB3 HIS 29 1HB HIS 29 9.724 -3.958 -4.255 198 HD1 HIS 29 1HD HIS 29 10.169 -6.499 -4.157 199 HD2 HIS 29 2HD HIS 29 6.989 -5.420 -6.596 200 HE1 HIS 29 1HE HIS 29 9.629 -8.537 -5.538 201 H LEU 30 HN LEU 30 6.389 -2.353 -1.871 202 HA LEU 30 HA LEU 30 8.465 -0.288 -1.793 203 HB2 LEU 30 2HB LEU 30 5.518 -0.015 -1.246 204 HB3 LEU 30 1HB LEU 30 6.683 1.289 -1.324 205 HG LEU 30 HG LEU 30 5.742 -0.442 -3.604 206 HD11 LEU 30 1HD1 LEU 30 4.858 1.625 -4.512 207 HD12 LEU 30 2HD1 LEU 30 5.347 2.483 -3.049 208 HD13 LEU 30 3HD1 LEU 30 4.136 1.202 -2.967 209 HD21 LEU 30 1HD2 LEU 30 7.831 1.755 -3.654 210 HD22 LEU 30 2HD2 LEU 30 7.118 0.992 -5.068 211 HD23 LEU 30 3HD2 LEU 30 8.091 0.036 -3.957 212 H ARG 31 HN ARG 31 8.079 1.144 0.255 213 HA ARG 31 HA ARG 31 9.024 -0.201 2.488 214 HB2 ARG 31 2HB ARG 31 9.466 2.119 2.228 215 HB3 ARG 31 1HB ARG 31 7.759 2.505 2.150 216 HG2 ARG 31 2HG ARG 31 7.552 1.858 4.533 217 HG3 ARG 31 1HG ARG 31 9.302 1.611 4.578 218 HD2 ARG 31 2HD ARG 31 9.678 3.930 3.995 219 HD3 ARG 31 1HD ARG 31 7.956 4.178 3.782 220 HE ARG 31 HE ARG 31 7.847 3.544 6.238 221 HH11 ARG 31 1HH1 ARG 31 10.584 5.333 4.812 222 HH12 ARG 31 2HH1 ARG 31 10.841 6.294 6.181 223 HH21 ARG 31 1HH2 ARG 31 8.205 4.922 8.103 224 HH22 ARG 31 2HH2 ARG 31 9.470 6.063 8.094 225 H SER 32 HN SER 32 5.748 1.198 2.083 226 HA SER 32 HA SER 32 4.541 -0.900 3.648 227 HB2 SER 32 2HB SER 32 4.646 1.938 4.728 228 HB3 SER 32 1HB SER 32 3.646 0.646 5.393 229 HG SER 32 HG SER 32 6.197 -0.143 5.098 230 H GLY 33 HN GLY 33 2.052 0.243 4.173 231 HA2 GLY 33 2HA GLY 33 1.230 2.006 2.161 232 HA3 GLY 33 1HA GLY 33 0.772 0.339 1.766 233 H ARG 34 HN ARG 34 -1.161 2.226 2.183 234 HA ARG 34 HA ARG 34 -2.448 1.090 4.484 235 HB2 ARG 34 2HB ARG 34 -2.991 3.227 5.507 236 HB3 ARG 34 1HB ARG 34 -1.258 2.976 5.474 237 HG2 ARG 34 2HG ARG 34 -0.953 4.519 3.764 238 HG3 ARG 34 1HG ARG 34 -2.681 4.596 3.391 239 HD2 ARG 34 2HD ARG 34 -1.341 5.551 5.923 240 HD3 ARG 34 1HD ARG 34 -2.003 6.568 4.639 241 HE ARG 34 HE ARG 34 -3.997 4.820 5.633 242 HH11 ARG 34 1HH1 ARG 34 -2.233 7.708 6.605 243 HH12 ARG 34 2HH1 ARG 34 -3.470 8.333 7.569 244 HH21 ARG 34 1HH2 ARG 34 -5.704 5.630 6.953 245 HH22 ARG 34 2HH2 ARG 34 -5.523 7.096 7.778 246 H CYS 35 HN CYS 35 -4.677 2.325 4.669 247 HA CYS 35 HA CYS 35 -5.750 2.420 1.939 248 HB2 CYS 35 2HB CYS 35 -7.184 1.608 4.472 249 HB3 CYS 35 1HB CYS 35 -7.728 1.386 2.808 250 H ARG 36 HN ARG 36 -7.012 4.116 1.445 251 HA ARG 36 HA ARG 36 -7.311 6.118 3.549 252 HB2 ARG 36 2HB ARG 36 -6.903 6.450 0.609 253 HB3 ARG 36 1HB ARG 36 -7.482 7.773 1.620 254 HG2 ARG 36 2HG ARG 36 -4.847 6.318 1.888 255 HG3 ARG 36 1HG ARG 36 -5.080 7.941 1.241 256 HD2 ARG 36 2HD ARG 36 -5.560 7.021 4.084 257 HD3 ARG 36 1HD ARG 36 -4.300 8.102 3.514 258 HE ARG 36 HE ARG 36 -6.950 9.030 2.930 259 HH11 ARG 36 1HH1 ARG 36 -4.294 9.235 5.250 260 HH12 ARG 36 2HH1 ARG 36 -4.966 10.498 6.145 261 HH21 ARG 36 1HH2 ARG 36 -7.905 10.737 4.136 262 HH22 ARG 36 2HH2 ARG 36 -7.070 11.416 5.460 263 H ASP 37 HN ASP 37 -9.084 7.820 2.658 264 HA ASP 37 HA ASP 37 -11.507 6.827 3.474 265 HB2 ASP 37 2HB ASP 37 -11.068 9.196 1.653 266 HB3 ASP 37 1HB ASP 37 -12.443 8.934 2.711 267 H ASP 38 HN ASP 38 -10.229 6.935 0.217 268 HA ASP 38 HA ASP 38 -12.733 6.318 -1.112 269 HB2 ASP 38 2HB ASP 38 -9.912 6.069 -2.175 270 HB3 ASP 38 1HB ASP 38 -11.371 5.889 -3.129 271 H PHE 39 HN PHE 39 -10.782 4.491 0.789 272 HA PHE 39 HA PHE 39 -10.457 2.343 1.232 273 HB2 PHE 39 2HB PHE 39 -12.694 1.874 -0.751 274 HB3 PHE 39 1HB PHE 39 -11.910 0.568 0.126 275 HD1 PHE 39 1HD PHE 39 -14.298 3.275 0.277 276 HD2 PHE 39 2HD PHE 39 -12.135 0.424 2.582 277 HE1 PHE 39 1HE PHE 39 -15.842 3.617 2.157 278 HE2 PHE 39 2HE PHE 39 -13.674 0.769 4.458 279 HZ PHE 39 HZ PHE 39 -15.534 2.370 4.242 280 H ARG 40 HN ARG 40 -9.338 3.761 -1.218 281 HA ARG 40 HA ARG 40 -8.315 1.439 -2.638 282 HB2 ARG 40 2HB ARG 40 -9.016 3.430 -3.963 283 HB3 ARG 40 1HB ARG 40 -7.807 4.397 -3.133 284 HG2 ARG 40 2HG ARG 40 -7.009 3.810 -5.320 285 HG3 ARG 40 1HG ARG 40 -6.064 2.964 -4.092 286 HD2 ARG 40 2HD ARG 40 -7.453 0.952 -4.461 287 HD3 ARG 40 1HD ARG 40 -8.285 1.807 -5.762 288 HE ARG 40 HE ARG 40 -5.691 2.021 -6.422 289 HH11 ARG 40 1HH1 ARG 40 -7.813 -0.788 -5.719 290 HH12 ARG 40 2HH1 ARG 40 -6.912 -1.825 -6.707 291 HH21 ARG 40 1HH2 ARG 40 -4.445 0.472 -7.694 292 HH22 ARG 40 2HH2 ARG 40 -5.026 -1.129 -7.830 293 H CYS 41 HN CYS 41 -6.027 1.042 -2.789 294 HA CYS 41 HA CYS 41 -4.722 1.575 -0.302 295 HB2 CYS 41 2HB CYS 41 -4.172 -0.291 -2.558 296 HB3 CYS 41 1HB CYS 41 -2.937 0.044 -1.347 297 H TRP 42 HN TRP 42 -3.296 2.902 0.097 298 HA TRP 42 HA TRP 42 -1.826 4.266 -2.028 299 HB2 TRP 42 2HB TRP 42 -3.209 5.168 0.391 300 HB3 TRP 42 1HB TRP 42 -1.557 5.737 0.298 301 HD1 TRP 42 1HD TRP 42 -1.005 7.564 -1.556 302 HE1 TRP 42 1HE TRP 42 -2.480 9.179 -2.877 303 HE3 TRP 42 3HE TRP 42 -5.533 5.258 -0.919 304 HZ2 TRP 42 2HZ TRP 42 -5.202 9.459 -3.576 305 HZ3 TRP 42 3HZ TRP 42 -7.524 6.287 -1.950 306 HH2 TRP 42 2HH TRP 42 -7.353 8.332 -3.249 307 H CYS 43 HN CYS 43 0.057 3.250 -2.110 308 HA CYS 43 HA CYS 43 1.195 2.017 0.239 309 HB2 CYS 43 2HB CYS 43 2.110 1.997 -2.636 310 HB3 CYS 43 1HB CYS 43 2.809 1.048 -1.325 311 H THR 44 HN THR 44 3.261 2.549 0.974 312 HA THR 44 HA THR 44 4.090 5.285 0.317 313 HB THR 44 HB THR 44 4.471 3.765 2.895 314 HG1 THR 44 1HG THR 44 2.292 4.929 1.820 315 HG21 THR 44 1HG2 THR 44 6.038 5.621 2.527 316 HG22 THR 44 2HG2 THR 44 4.895 6.018 3.809 317 HG23 THR 44 3HG2 THR 44 4.687 6.706 2.197 318 H LYS 45 HN LYS 45 6.035 5.383 -0.602 319 HA LYS 45 HA LYS 45 7.959 3.247 -0.002 320 HB2 LYS 45 2HB LYS 45 8.925 3.513 -2.230 321 HB3 LYS 45 1HB LYS 45 7.230 3.063 -2.310 322 HG2 LYS 45 2HG LYS 45 6.587 5.242 -2.999 323 HG3 LYS 45 1HG LYS 45 8.187 5.896 -2.634 324 HD2 LYS 45 2HD LYS 45 9.164 4.489 -4.389 325 HD3 LYS 45 1HD LYS 45 7.571 3.829 -4.749 326 HE2 LYS 45 2HE LYS 45 8.250 6.756 -4.938 327 HE3 LYS 45 1HE LYS 45 8.376 5.644 -6.296 328 HZ1 LYS 45 1HZ LYS 45 6.304 6.883 -6.270 329 HZ2 LYS 45 2HZ LYS 45 5.811 6.175 -4.824 330 HZ3 LYS 45 3HZ LYS 45 6.050 5.245 -6.203 331 H ASN 46 HN ASN 46 10.193 3.916 -0.120 332 HA ASN 46 HA ASN 46 10.575 6.568 0.962 333 HB2 ASN 46 2HB ASN 46 12.502 4.291 0.433 334 HB3 ASN 46 1HB ASN 46 13.003 5.853 1.058 335 HD21 ASN 46 1HD2 ASN 46 13.170 3.186 2.214 336 HD22 ASN 46 2HD2 ASN 46 12.387 3.283 3.739 337 H CYS 47 HN CYS 47 11.291 8.259 -0.163 338 HA CYS 47 HA CYS 47 12.181 7.756 -2.883 339 HB2 CYS 47 2HB CYS 47 10.712 10.131 -1.712 340 HB3 CYS 47 1HB CYS 47 11.375 10.085 -3.344
Contact the webmaster for help, if required. Saturday, June 1, 2024 8:26:15 AM GMT (wattos1)