NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | program | type |
1329 | 1ahl | 5 | cing | recoord | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 333 H/Q atoms Start of MODEL 1 1 1H GLY 1 1H GLY 1 -4.033 7.694 7.460 2 2H GLY 1 3H GLY 1 -5.550 7.097 6.984 3 3H GLY 1 2H GLY 1 -5.024 6.903 8.593 4 1HA GLY 1 2HA GLY 1 -4.039 4.975 8.083 5 2HA GLY 1 1HA GLY 1 -4.577 5.175 6.399 6 H VAL 2 H VAL 2 -2.098 4.101 6.521 7 HA VAL 2 HA VAL 2 -0.233 6.377 6.172 8 HB VAL 2 HB VAL 2 1.448 4.314 6.544 9 1HG1 VAL 2 3HG1 VAL 2 -0.140 5.648 8.813 10 2HG1 VAL 2 2HG1 VAL 2 1.442 4.901 8.982 11 3HG1 VAL 2 1HG1 VAL 2 1.256 6.348 8.012 12 1HG2 VAL 2 3HG2 VAL 2 -0.345 2.566 6.730 13 2HG2 VAL 2 2HG2 VAL 2 0.601 2.690 8.196 14 3HG2 VAL 2 1HG2 VAL 2 -1.001 3.387 8.145 15 H SER 3 H SER 3 0.104 6.812 4.182 16 HA SER 3 HA SER 3 -0.226 4.857 2.028 17 1HB SER 3 2HB SER 3 0.401 7.816 1.827 18 2HB SER 3 1HB SER 3 -0.227 6.753 0.564 19 HG SER 3 HG SER 3 -2.079 6.953 1.318 20 H CYS 4 H CYS 4 1.360 4.998 0.229 21 HA CYS 4 HA CYS 4 4.091 5.758 0.782 22 1HB CYS 4 2HB CYS 4 5.002 3.441 0.597 23 2HB CYS 4 1HB CYS 4 4.120 3.709 2.065 24 H LEU 5 H LEU 5 5.424 5.384 -1.120 25 HA LEU 5 HA LEU 5 4.058 5.943 -3.492 26 1HB LEU 5 2HB LEU 5 6.916 5.148 -2.867 27 2HB LEU 5 1HB LEU 5 6.365 5.417 -4.494 28 HG LEU 5 HG LEU 5 5.562 7.710 -3.801 29 1HD1 LEU 5 2HD1 LEU 5 7.237 7.140 -1.308 30 2HD1 LEU 5 1HD1 LEU 5 6.558 8.696 -1.774 31 3HD1 LEU 5 3HD1 LEU 5 5.492 7.378 -1.352 32 1HD2 LEU 5 2HD2 LEU 5 8.540 7.101 -3.567 33 2HD2 LEU 5 1HD2 LEU 5 7.642 7.386 -5.051 34 3HD2 LEU 5 3HD2 LEU 5 7.855 8.687 -3.898 35 H CYS 6 H CYS 6 3.196 4.722 -4.973 36 HA CYS 6 HA CYS 6 3.456 1.791 -4.791 37 1HB CYS 6 2HB CYS 6 1.604 3.626 -6.272 38 2HB CYS 6 1HB CYS 6 1.627 1.907 -6.594 39 H ASP 7 H ASP 7 3.602 0.737 -7.105 40 HA ASP 7 HA ASP 7 6.082 1.433 -8.315 41 1HB ASP 7 2HB ASP 7 3.754 -0.298 -9.317 42 2HB ASP 7 1HB ASP 7 5.300 -0.198 -10.127 43 H SER 8 H SER 8 3.077 2.731 -8.592 44 HA SER 8 HA SER 8 3.500 3.983 -11.254 45 1HB SER 8 2HB SER 8 1.209 2.962 -10.725 46 2HB SER 8 1HB SER 8 1.014 4.174 -9.452 47 HG SER 8 HG SER 8 1.629 5.697 -11.247 48 H ASP 9 H ASP 9 4.405 4.730 -8.137 49 HA ASP 9 HA ASP 9 3.931 7.644 -8.537 50 1HB ASP 9 2HB ASP 9 4.759 6.124 -5.993 51 2HB ASP 9 1HB ASP 9 4.648 7.851 -6.140 52 H GLY 10 H GLY 10 5.738 9.027 -8.041 53 1HA GLY 10 2HA GLY 10 8.189 9.118 -7.563 54 2HA GLY 10 1HA GLY 10 8.371 7.815 -8.751 55 HA PRO 11 HA PRO 11 8.459 10.874 -11.903 56 1HB PRO 11 2HB PRO 11 7.181 9.784 -14.040 57 2HB PRO 11 1HB PRO 11 8.672 9.080 -13.403 58 1HG PRO 11 2HG PRO 11 5.796 8.224 -12.782 59 2HG PRO 11 1HG PRO 11 7.152 7.201 -13.271 60 1HD PRO 11 2HD PRO 11 6.447 7.532 -10.657 61 2HD PRO 11 1HD PRO 11 8.148 7.284 -11.099 62 H SER 12 H SER 12 7.144 12.377 -13.324 63 HA SER 12 HA SER 12 4.755 13.171 -11.796 64 1HB SER 12 2HB SER 12 4.888 15.110 -13.466 65 2HB SER 12 1HB SER 12 6.207 14.907 -12.277 66 HG SER 12 HG SER 12 6.017 13.950 -14.948 67 H VAL 13 H VAL 13 3.492 11.725 -12.278 68 HA VAL 13 HA VAL 13 2.133 11.682 -14.937 69 HB VAL 13 HB VAL 13 3.432 9.617 -14.833 70 1HG1 VAL 13 1HG1 VAL 13 2.223 9.143 -12.053 71 2HG1 VAL 13 3HG1 VAL 13 3.263 8.020 -12.909 72 3HG1 VAL 13 2HG1 VAL 13 3.890 9.564 -12.385 73 1HG2 VAL 13 2HG2 VAL 13 1.115 9.240 -15.665 74 2HG2 VAL 13 1HG2 VAL 13 1.719 7.833 -14.811 75 3HG2 VAL 13 3HG2 VAL 13 0.575 8.893 -14.022 76 H ARG 14 H ARG 14 -0.122 11.081 -14.828 77 HA ARG 14 HA ARG 14 -1.545 12.452 -12.798 78 1HB ARG 14 2HB ARG 14 -3.576 11.079 -13.697 79 2HB ARG 14 1HB ARG 14 -2.741 12.117 -14.840 80 1HG ARG 14 2HG ARG 14 -1.461 10.232 -15.707 81 2HG ARG 14 1HG ARG 14 -2.072 9.190 -14.443 82 1HD ARG 14 2HD ARG 14 -4.025 10.537 -16.348 83 2HD ARG 14 1HD ARG 14 -3.149 9.117 -16.895 84 HE ARG 14 HE ARG 14 -5.050 9.171 -14.568 85 1HH1 ARG 14 2HH1 ARG 14 -2.781 7.265 -14.483 86 2HH1 ARG 14 1HH1 ARG 14 -3.416 5.815 -15.157 87 1HH2 ARG 14 1HH2 ARG 14 -6.160 7.635 -16.539 88 2HH2 ARG 14 2HH2 ARG 14 -5.519 6.045 -16.418 89 H GLY 15 H GLY 15 -2.316 11.890 -10.921 90 1HA GLY 15 2HA GLY 15 -3.202 10.431 -9.198 91 2HA GLY 15 1HA GLY 15 -2.400 9.066 -9.986 92 H ASN 16 H ASN 16 -0.312 11.516 -10.001 93 HA ASN 16 HA ASN 16 1.600 10.387 -8.338 94 1HB ASN 16 2HB ASN 16 2.855 12.458 -8.556 95 2HB ASN 16 1HB ASN 16 1.908 12.351 -10.014 96 1HD2 ASN 16 2HD2 ASN 16 0.788 15.193 -7.406 97 2HD2 ASN 16 1HD2 ASN 16 1.628 13.901 -6.713 98 H THR 17 H THR 17 2.573 11.145 -6.573 99 HA THR 17 HA THR 17 2.870 12.155 -4.431 100 HB THR 17 HB THR 17 -0.255 12.086 -4.147 101 HG1 THR 17 HG1 THR 17 -0.052 13.606 -5.518 102 1HG2 THR 17 3HG2 THR 17 1.901 13.852 -2.829 103 2HG2 THR 17 2HG2 THR 17 0.191 13.852 -2.448 104 3HG2 THR 17 1HG2 THR 17 1.184 12.492 -1.979 105 H LEU 18 H LEU 18 2.247 10.751 -2.213 106 HA LEU 18 HA LEU 18 2.475 7.936 -3.157 107 1HB LEU 18 2HB LEU 18 3.247 7.472 -0.986 108 2HB LEU 18 1HB LEU 18 4.004 8.968 -1.466 109 HG LEU 18 HG LEU 18 1.716 8.567 0.427 110 1HD1 LEU 18 3HD1 LEU 18 4.559 9.573 0.824 111 2HD1 LEU 18 2HD1 LEU 18 3.351 9.500 2.100 112 3HD1 LEU 18 1HD1 LEU 18 3.916 8.023 1.345 113 1HD2 LEU 18 1HD2 LEU 18 2.923 11.251 -0.369 114 2HD2 LEU 18 3HD2 LEU 18 1.264 10.702 -0.674 115 3HD2 LEU 18 2HD2 LEU 18 1.803 11.000 0.953 116 H SER 19 H SER 19 0.563 7.695 -3.948 117 HA SER 19 HA SER 19 -1.886 7.979 -2.321 118 1HB SER 19 2HB SER 19 -1.798 8.647 -4.761 119 2HB SER 19 1HB SER 19 -1.693 6.940 -5.187 120 HG SER 19 HG SER 19 -3.599 6.736 -3.694 121 H GLY 20 H GLY 20 0.229 5.269 -2.517 122 1HA GLY 20 2HA GLY 20 -1.929 3.370 -2.515 123 2HA GLY 20 1HA GLY 20 -0.233 2.983 -2.274 124 H THR 21 H THR 21 -0.943 1.611 -0.395 125 HA THR 21 HA THR 21 -0.931 3.127 2.040 126 HB THR 21 HB THR 21 -2.810 0.814 1.839 127 HG1 THR 21 HG1 THR 21 -3.123 3.384 0.826 128 1HG2 THR 21 2HG2 THR 21 -2.770 3.243 3.670 129 2HG2 THR 21 1HG2 THR 21 -3.903 1.902 3.774 130 3HG2 THR 21 3HG2 THR 21 -2.201 1.640 4.112 131 H LEU 22 H LEU 22 0.178 2.191 3.361 132 HA LEU 22 HA LEU 22 1.519 -0.339 2.660 133 1HB LEU 22 2HB LEU 22 3.000 1.323 3.089 134 2HB LEU 22 1HB LEU 22 2.154 1.995 4.465 135 HG LEU 22 HG LEU 22 3.099 -0.836 4.862 136 1HD1 LEU 22 2HD1 LEU 22 4.881 0.001 3.342 137 2HD1 LEU 22 1HD1 LEU 22 5.170 1.354 4.421 138 3HD1 LEU 22 3HD1 LEU 22 5.480 -0.293 4.969 139 1HD2 LEU 22 2HD2 LEU 22 3.628 1.769 6.322 140 2HD2 LEU 22 1HD2 LEU 22 2.299 0.664 6.650 141 3HD2 LEU 22 3HD2 LEU 22 3.965 0.157 6.919 142 H TRP 23 H TRP 23 1.545 -2.018 3.828 143 HA TRP 23 HA TRP 23 -0.343 -2.259 6.123 144 1HB TRP 23 2HB TRP 23 0.125 -4.038 3.677 145 2HB TRP 23 1HB TRP 23 -0.586 -4.738 5.133 146 HD1 TRP 23 HD1 TRP 23 -1.555 -2.424 2.148 147 HE1 TRP 23 HE1 TRP 23 -3.915 -1.726 2.563 148 HE3 TRP 23 HE3 TRP 23 -2.167 -4.204 6.813 149 HZ2 TRP 23 HZ2 TRP 23 -5.920 -1.811 4.607 150 HZ3 TRP 23 HZ3 TRP 23 -4.318 -3.828 8.004 151 HH2 TRP 23 HH2 TRP 23 -6.185 -2.666 6.906 152 H LEU 24 H LEU 24 0.505 -3.106 7.863 153 HA LEU 24 HA LEU 24 3.382 -3.650 7.948 154 1HB LEU 24 2HB LEU 24 1.608 -3.877 10.379 155 2HB LEU 24 1HB LEU 24 3.241 -3.274 10.252 156 HG LEU 24 HG LEU 24 0.792 -1.854 9.168 157 1HD1 LEU 24 1HD1 LEU 24 0.851 -1.821 11.650 158 2HD1 LEU 24 3HD1 LEU 24 2.496 -1.208 11.618 159 3HD1 LEU 24 2HD1 LEU 24 1.175 -0.216 11.026 160 1HD2 LEU 24 1HD2 LEU 24 2.808 -1.306 7.880 161 2HD2 LEU 24 3HD2 LEU 24 2.294 0.078 8.830 162 3HD2 LEU 24 2HD2 LEU 24 3.660 -0.889 9.353 163 H TYR 25 H TYR 25 0.575 -5.142 7.622 164 HA TYR 25 HA TYR 25 0.671 -7.603 8.964 165 1HB TYR 25 2HB TYR 25 -0.518 -6.802 6.272 166 2HB TYR 25 1HB TYR 25 -0.903 -8.304 6.995 167 HD1 TYR 25 HD1 TYR 25 -0.542 -5.788 9.610 168 HD2 TYR 25 HD2 TYR 25 -3.228 -7.431 6.718 169 HE1 TYR 25 HE1 TYR 25 -2.439 -4.882 10.836 170 HE2 TYR 25 HE2 TYR 25 -5.109 -6.519 7.962 171 HH TYR 25 HH TYR 25 -5.747 -5.465 9.903 172 HA PRO 26 HA PRO 26 4.092 -9.489 7.465 173 1HB PRO 26 2HB PRO 26 3.601 -12.183 7.698 174 2HB PRO 26 1HB PRO 26 3.702 -11.128 9.114 175 1HG PRO 26 2HG PRO 26 1.179 -11.977 7.575 176 2HG PRO 26 1HG PRO 26 1.467 -12.090 9.310 177 1HD PRO 26 2HD PRO 26 0.111 -9.958 8.311 178 2HD PRO 26 1HD PRO 26 1.293 -9.707 9.617 179 H SER 27 H SER 27 1.437 -9.728 5.647 180 HA SER 27 HA SER 27 2.993 -10.658 3.263 181 1HB SER 27 2HB SER 27 0.891 -11.788 2.502 182 2HB SER 27 1HB SER 27 1.580 -12.510 3.961 183 HG SER 27 HG SER 27 -0.818 -11.250 3.705 184 H GLY 28 H GLY 28 1.988 -8.087 4.506 185 1HA GLY 28 2HA GLY 28 1.360 -6.012 3.671 186 2HA GLY 28 1HA GLY 28 1.608 -6.704 2.092 187 H CYS 29 H CYS 29 0.111 -6.728 0.906 188 HA CYS 29 HA CYS 29 -2.259 -5.551 1.189 189 1HB CYS 29 2HB CYS 29 -1.059 -6.518 -0.913 190 2HB CYS 29 1HB CYS 29 -2.211 -7.831 -0.717 191 HA PRO 30 HA PRO 30 -4.725 -8.650 3.344 192 1HB PRO 30 2HB PRO 30 -6.659 -6.942 4.268 193 2HB PRO 30 1HB PRO 30 -5.062 -7.074 5.006 194 1HG PRO 30 2HG PRO 30 -6.076 -4.847 3.220 195 2HG PRO 30 1HG PRO 30 -4.898 -4.836 4.510 196 1HD PRO 30 2HD PRO 30 -4.401 -5.029 1.707 197 2HD PRO 30 1HD PRO 30 -3.202 -5.151 3.026 198 H SER 31 H SER 31 -6.624 -9.544 2.901 199 HA SER 31 HA SER 31 -7.459 -9.572 0.232 200 1HB SER 31 2HB SER 31 -7.640 -11.651 1.848 201 2HB SER 31 1HB SER 31 -9.001 -10.828 2.628 202 HG SER 31 HG SER 31 -10.175 -11.584 1.037 203 H GLY 32 H GLY 32 -8.420 -8.131 -0.588 204 1HA GLY 32 2HA GLY 32 -10.781 -7.116 -0.824 205 2HA GLY 32 1HA GLY 32 -10.434 -6.457 0.789 206 H TRP 33 H TRP 33 -7.454 -6.694 -0.616 207 HA TRP 33 HA TRP 33 -7.623 -3.968 -1.694 208 1HB TRP 33 2HB TRP 33 -5.476 -5.523 -0.088 209 2HB TRP 33 1HB TRP 33 -5.010 -4.108 -0.983 210 HD1 TRP 33 HD1 TRP 33 -7.997 -4.865 1.500 211 HE1 TRP 33 HE1 TRP 33 -8.177 -2.724 2.821 212 HE3 TRP 33 HE3 TRP 33 -4.213 -2.219 -0.519 213 HZ2 TRP 33 HZ2 TRP 33 -6.897 -0.116 3.053 214 HZ3 TRP 33 HZ3 TRP 33 -3.713 0.042 0.194 215 HH2 TRP 33 HH2 TRP 33 -5.030 1.108 1.950 216 H HIS 34 H HIS 34 -4.976 -4.368 -2.839 217 HA HIS 34 HA HIS 34 -5.524 -6.371 -4.841 218 1HB HIS 34 2HB HIS 34 -6.493 -4.228 -5.639 219 2HB HIS 34 1HB HIS 34 -4.945 -3.443 -5.497 220 HD1 HIS 34 HD1 HIS 34 -5.612 -3.105 -8.178 221 HD2 HIS 34 HD2 HIS 34 -4.356 -6.832 -7.114 222 HE1 HIS 34 HE1 HIS 34 -4.922 -4.240 -10.278 223 H ASN 35 H ASN 35 -3.248 -3.962 -4.471 224 HA ASN 35 HA ASN 35 -0.853 -4.632 -3.613 225 1HB ASN 35 2HB ASN 35 0.458 -5.881 -5.113 226 2HB ASN 35 1HB ASN 35 -0.982 -6.834 -4.825 227 1HD2 ASN 35 2HD2 ASN 35 -2.052 -6.599 -8.216 228 2HD2 ASN 35 1HD2 ASN 35 -2.446 -7.118 -6.647 229 H CYS 36 H CYS 36 0.797 -3.175 -4.305 230 HA CYS 36 HA CYS 36 0.463 -1.821 -6.915 231 1HB CYS 36 2HB CYS 36 0.020 0.320 -6.121 232 2HB CYS 36 1HB CYS 36 -0.925 -0.622 -5.002 233 H LYS 37 H LYS 37 2.408 -3.143 -4.649 234 HA LYS 37 HA LYS 37 4.757 -1.909 -5.820 235 1HB LYS 37 2HB LYS 37 3.965 -2.140 -2.942 236 2HB LYS 37 1HB LYS 37 5.637 -1.952 -3.213 237 1HG LYS 37 2HG LYS 37 3.485 -0.030 -4.149 238 2HG LYS 37 1HG LYS 37 4.572 0.307 -2.831 239 1HD LYS 37 2HD LYS 37 5.519 -0.127 -5.701 240 2HD LYS 37 1HD LYS 37 5.414 1.415 -4.945 241 1HE LYS 37 2HE LYS 37 7.188 -0.775 -3.921 242 2HE LYS 37 1HE LYS 37 7.670 0.649 -4.827 243 1HZ LYS 37 1HZ LYS 37 6.019 1.560 -2.785 244 2HZ LYS 37 3HZ LYS 37 7.086 0.450 -2.062 245 3HZ LYS 37 2HZ LYS 37 7.679 1.792 -2.928 246 H ALA 38 H ALA 38 5.547 -3.541 -6.834 247 HA ALA 38 HA ALA 38 5.252 -6.277 -5.895 248 1HB ALA 38 2HB ALA 38 5.605 -5.752 -8.346 249 2HB ALA 38 1HB ALA 38 7.212 -5.149 -7.962 250 3HB ALA 38 3HB ALA 38 6.849 -6.857 -7.769 251 H HIS 39 H HIS 39 7.289 -3.892 -5.038 252 HA HIS 39 HA HIS 39 8.940 -5.770 -3.433 253 1HB HIS 39 2HB HIS 39 10.064 -3.681 -5.372 254 2HB HIS 39 1HB HIS 39 11.034 -4.406 -4.093 255 HD1 HIS 39 HD1 HIS 39 9.922 -7.285 -4.374 256 HD2 HIS 39 HD2 HIS 39 11.200 -5.028 -7.534 257 HE1 HIS 39 HE1 HIS 39 10.555 -8.868 -6.160 258 H GLY 40 H GLY 40 10.366 -2.741 -3.378 259 1HA GLY 40 2HA GLY 40 10.453 -2.202 -0.787 260 2HA GLY 40 1HA GLY 40 10.196 -0.896 -1.915 261 HA PRO 41 HA PRO 41 10.283 -1.051 1.192 262 1HB PRO 41 2HB PRO 41 9.312 -1.696 3.621 263 2HB PRO 41 1HB PRO 41 8.914 -0.167 2.833 264 1HG PRO 41 2HG PRO 41 7.333 -2.778 2.708 265 2HG PRO 41 1HG PRO 41 6.745 -1.222 3.303 266 1HD PRO 41 2HD PRO 41 6.314 -1.987 0.715 267 2HD PRO 41 1HD PRO 41 6.737 -0.299 1.067 268 H THR 42 H THR 42 11.200 -2.545 3.076 269 HA THR 42 HA THR 42 11.297 -5.353 2.029 270 HB THR 42 HB THR 42 13.391 -4.186 1.360 271 HG1 THR 42 HG1 THR 42 13.453 -6.044 3.406 272 1HG2 THR 42 2HG2 THR 42 13.714 -3.437 4.309 273 2HG2 THR 42 1HG2 THR 42 14.855 -3.096 3.027 274 3HG2 THR 42 3HG2 THR 42 13.306 -2.282 3.045 275 H ILE 43 H ILE 43 9.863 -3.862 4.215 276 HA ILE 43 HA ILE 43 10.436 -5.782 6.440 277 HB ILE 43 HB ILE 43 9.899 -2.745 6.711 278 1HG1 ILE 43 2HG1 ILE 43 12.325 -4.397 7.553 279 2HG1 ILE 43 1HG1 ILE 43 12.255 -3.424 6.103 280 1HG2 ILE 43 3HG2 ILE 43 8.711 -4.074 8.499 281 2HG2 ILE 43 2HG2 ILE 43 10.225 -4.854 8.906 282 3HG2 ILE 43 1HG2 ILE 43 10.018 -3.134 9.176 283 1HD1 ILE 43 1HD1 ILE 43 11.866 -1.374 7.476 284 2HD1 ILE 43 3HD1 ILE 43 11.965 -2.339 8.938 285 3HD1 ILE 43 2HD1 ILE 43 13.366 -2.172 7.905 286 H GLY 44 H GLY 44 8.132 -3.145 5.977 287 1HA GLY 44 2HA GLY 44 5.882 -5.042 6.434 288 2HA GLY 44 1HA GLY 44 5.746 -3.265 6.377 289 H TRP 45 H TRP 45 4.045 -3.514 4.601 290 HA TRP 45 HA TRP 45 5.398 -3.951 1.978 291 1HB TRP 45 2HB TRP 45 2.625 -4.929 2.488 292 2HB TRP 45 1HB TRP 45 3.610 -5.255 1.087 293 HD1 TRP 45 HD1 TRP 45 3.831 -6.096 4.944 294 HE1 TRP 45 HE1 TRP 45 4.622 -8.463 5.007 295 HE3 TRP 45 HE3 TRP 45 4.421 -7.002 0.010 296 HZ2 TRP 45 HZ2 TRP 45 5.418 -10.601 3.254 297 HZ3 TRP 45 HZ3 TRP 45 5.196 -9.211 -0.788 298 HH2 TRP 45 HH2 TRP 45 5.704 -11.003 0.837 299 H CYS 46 H CYS 46 4.039 -3.220 0.233 300 HA CYS 46 HA CYS 46 2.327 -0.879 0.912 301 1HB CYS 46 2HB CYS 46 4.632 -1.195 -0.934 302 2HB CYS 46 1HB CYS 46 3.368 -0.120 -1.421 303 H CYS 47 H CYS 47 0.370 -0.957 0.009 304 HA CYS 47 HA CYS 47 -0.081 -2.362 -2.531 305 1HB CYS 47 2HB CYS 47 -0.569 -3.990 -0.538 306 2HB CYS 47 1HB CYS 47 -1.890 -2.931 -0.096 307 H LYS 48 H LYS 48 -2.763 -2.177 -2.635 308 HA LYS 48 HA LYS 48 -3.705 0.504 -1.912 309 1HB LYS 48 2HB LYS 48 -4.282 1.094 -4.274 310 2HB LYS 48 1HB LYS 48 -2.562 0.805 -4.253 311 1HG LYS 48 2HG LYS 48 -2.852 -1.417 -5.271 312 2HG LYS 48 1HG LYS 48 -4.573 -1.406 -4.992 313 1HD LYS 48 2HD LYS 48 -4.803 -0.711 -7.113 314 2HD LYS 48 1HD LYS 48 -4.383 0.854 -6.504 315 1HE LYS 48 2HE LYS 48 -2.984 0.448 -8.432 316 2HE LYS 48 1HE LYS 48 -1.959 0.371 -7.014 317 1HZ LYS 48 1HZ LYS 48 -2.911 -2.240 -7.389 318 2HZ LYS 48 3HZ LYS 48 -2.424 -1.695 -8.921 319 3HZ LYS 48 2HZ LYS 48 -1.395 -1.706 -7.582 320 H GLN 49 H GLN 49 -6.179 0.377 -2.215 321 HA GLN 49 HA GLN 49 -6.935 -2.199 -1.622 322 1HB GLN 49 2HB GLN 49 -7.890 0.380 -1.128 323 2HB GLN 49 1HB GLN 49 -8.982 -0.142 -2.419 324 1HG GLN 49 2HG GLN 49 -9.155 -2.251 -1.312 325 2HG GLN 49 1HG GLN 49 -8.229 -1.623 0.040 326 1HE2 GLN 49 2HE2 GLN 49 -11.973 -1.339 0.635 327 2HE2 GLN 49 1HE2 GLN 49 -11.106 -2.600 -0.112 No H/Q in entry = 327 Start of MODEL 2 Raw file had 333 H/Q atoms Start of MODEL 2 1 1H GLY 1 1H GLY 1 -4.017 4.473 6.874 2 2H GLY 1 3H GLY 1 -4.998 3.270 6.195 3 3H GLY 1 2H GLY 1 -4.801 3.356 7.886 4 1HA GLY 1 2HA GLY 1 -3.003 2.015 7.749 5 2HA GLY 1 1HA GLY 1 -3.199 1.988 5.982 6 H VAL 2 H VAL 2 -0.610 2.100 6.365 7 HA VAL 2 HA VAL 2 0.271 4.897 6.858 8 HB VAL 2 HB VAL 2 1.898 2.430 6.034 9 1HG1 VAL 2 2HG1 VAL 2 2.750 5.005 7.431 10 2HG1 VAL 2 1HG1 VAL 2 3.809 3.663 7.045 11 3HG1 VAL 2 3HG1 VAL 2 3.081 4.592 5.756 12 1HG2 VAL 2 1HG2 VAL 2 1.323 3.363 8.889 13 2HG2 VAL 2 3HG2 VAL 2 0.752 1.870 8.154 14 3HG2 VAL 2 2HG2 VAL 2 2.461 2.110 8.442 15 H SER 3 H SER 3 1.311 6.043 5.041 16 HA SER 3 HA SER 3 0.051 5.366 2.498 17 1HB SER 3 2HB SER 3 2.201 7.441 2.999 18 2HB SER 3 1HB SER 3 1.019 7.542 1.729 19 HG SER 3 HG SER 3 0.573 8.733 3.808 20 H CYS 4 H CYS 4 1.294 5.392 0.434 21 HA CYS 4 HA CYS 4 4.079 4.622 0.553 22 1HB CYS 4 2HB CYS 4 3.065 2.424 1.099 23 2HB CYS 4 1HB CYS 4 2.043 2.535 -0.322 24 H LEU 5 H LEU 5 4.994 4.795 -1.430 25 HA LEU 5 HA LEU 5 3.400 6.026 -3.512 26 1HB LEU 5 2HB LEU 5 5.869 6.581 -2.355 27 2HB LEU 5 1HB LEU 5 6.388 5.523 -3.654 28 HG LEU 5 HG LEU 5 4.438 7.679 -4.099 29 1HD1 LEU 5 3HD1 LEU 5 6.338 8.815 -2.974 30 2HD1 LEU 5 2HD1 LEU 5 7.479 8.051 -4.074 31 3HD1 LEU 5 1HD1 LEU 5 6.365 9.276 -4.663 32 1HD2 LEU 5 1HD2 LEU 5 5.006 6.056 -5.997 33 2HD2 LEU 5 3HD2 LEU 5 5.513 7.673 -6.448 34 3HD2 LEU 5 2HD2 LEU 5 6.689 6.496 -5.877 35 H CYS 6 H CYS 6 2.521 4.613 -4.907 36 HA CYS 6 HA CYS 6 3.611 1.882 -5.109 37 1HB CYS 6 2HB CYS 6 1.176 3.264 -6.205 38 2HB CYS 6 1HB CYS 6 1.675 1.766 -6.907 39 H ASP 7 H ASP 7 4.280 1.091 -7.287 40 HA ASP 7 HA ASP 7 5.950 2.993 -8.627 41 1HB ASP 7 2HB ASP 7 4.974 0.196 -9.433 42 2HB ASP 7 1HB ASP 7 6.119 1.118 -10.400 43 H SER 8 H SER 8 2.698 2.394 -8.865 44 HA SER 8 HA SER 8 2.393 3.550 -11.567 45 1HB SER 8 2HB SER 8 0.231 2.706 -9.570 46 2HB SER 8 1HB SER 8 0.026 2.976 -11.310 47 HG SER 8 HG SER 8 1.013 1.124 -11.711 48 H ASP 9 H ASP 9 2.884 4.824 -8.573 49 HA ASP 9 HA ASP 9 1.036 7.106 -8.796 50 1HB ASP 9 2HB ASP 9 3.211 6.465 -6.745 51 2HB ASP 9 1HB ASP 9 2.151 7.853 -6.657 52 H GLY 10 H GLY 10 1.748 8.056 -10.627 53 1HA GLY 10 2HA GLY 10 4.347 8.602 -11.501 54 2HA GLY 10 1HA GLY 10 2.974 9.627 -11.893 55 HA PRO 11 HA PRO 11 5.673 11.139 -8.164 56 1HB PRO 11 2HB PRO 11 8.162 11.920 -9.034 57 2HB PRO 11 1HB PRO 11 7.807 10.252 -8.573 58 1HG PRO 11 2HG PRO 11 7.698 11.497 -11.373 59 2HG PRO 11 1HG PRO 11 8.580 10.050 -10.872 60 1HD PRO 11 2HD PRO 11 6.118 9.802 -12.008 61 2HD PRO 11 1HD PRO 11 6.534 8.760 -10.626 62 H SER 12 H SER 12 6.486 13.287 -7.574 63 HA SER 12 HA SER 12 6.025 15.486 -9.438 64 1HB SER 12 2HB SER 12 4.354 16.459 -7.590 65 2HB SER 12 1HB SER 12 3.727 15.193 -8.655 66 HG SER 12 HG SER 12 3.642 13.906 -6.991 67 H VAL 13 H VAL 13 6.308 17.589 -7.767 68 HA VAL 13 HA VAL 13 8.958 17.108 -6.559 69 HB VAL 13 HB VAL 13 9.049 19.636 -6.477 70 1HG1 VAL 13 2HG1 VAL 13 9.678 18.506 -8.581 71 2HG1 VAL 13 1HG1 VAL 13 8.023 18.586 -9.147 72 3HG1 VAL 13 3HG1 VAL 13 8.937 20.060 -8.904 73 1HG2 VAL 13 2HG2 VAL 13 6.192 19.542 -7.595 74 2HG2 VAL 13 1HG2 VAL 13 6.619 20.072 -5.981 75 3HG2 VAL 13 3HG2 VAL 13 7.165 20.983 -7.373 76 H ARG 14 H ARG 14 8.763 19.204 -4.619 77 HA ARG 14 HA ARG 14 7.853 17.650 -2.419 78 1HB ARG 14 2HB ARG 14 8.983 20.390 -2.816 79 2HB ARG 14 1HB ARG 14 7.855 20.356 -1.493 80 1HG ARG 14 2HG ARG 14 10.198 18.417 -1.783 81 2HG ARG 14 1HG ARG 14 10.234 19.879 -0.813 82 1HD ARG 14 2HD ARG 14 8.297 19.041 0.547 83 2HD ARG 14 1HD ARG 14 8.258 17.560 -0.393 84 HE ARG 14 HE ARG 14 10.866 18.109 0.845 85 1HH1 ARG 14 2HH1 ARG 14 10.042 15.440 0.206 86 2HH1 ARG 14 1HH1 ARG 14 9.488 14.754 1.683 87 1HH2 ARG 14 1HH2 ARG 14 9.164 18.009 3.108 88 2HH2 ARG 14 2HH2 ARG 14 8.922 16.343 3.464 89 H GLY 15 H GLY 15 6.016 17.443 -1.468 90 1HA GLY 15 2HA GLY 15 3.832 18.274 -0.681 91 2HA GLY 15 1HA GLY 15 3.716 19.229 -2.166 92 H ASN 16 H ASN 16 4.952 16.009 -2.102 93 HA ASN 16 HA ASN 16 3.147 15.074 -4.116 94 1HB ASN 16 2HB ASN 16 4.321 12.885 -3.752 95 2HB ASN 16 1HB ASN 16 5.483 14.200 -3.808 96 1HD2 ASN 16 2HD2 ASN 16 5.140 12.023 -0.484 97 2HD2 ASN 16 1HD2 ASN 16 4.284 11.656 -1.899 98 H THR 17 H THR 17 2.098 12.911 -3.819 99 HA THR 17 HA THR 17 0.418 12.749 -1.415 100 HB THR 17 HB THR 17 -1.368 12.040 -3.304 101 HG1 THR 17 HG1 THR 17 -0.460 12.015 -5.227 102 1HG2 THR 17 3HG2 THR 17 -1.267 14.461 -2.315 103 2HG2 THR 17 2HG2 THR 17 -0.129 14.851 -3.589 104 3HG2 THR 17 1HG2 THR 17 -1.777 14.406 -3.989 105 H LEU 18 H LEU 18 -0.708 10.288 -1.721 106 HA LEU 18 HA LEU 18 1.278 8.315 -2.661 107 1HB LEU 18 2HB LEU 18 0.118 8.255 0.133 108 2HB LEU 18 1HB LEU 18 1.160 7.036 -0.569 109 HG LEU 18 HG LEU 18 2.546 9.360 -0.872 110 1HD1 LEU 18 3HD1 LEU 18 1.359 9.548 1.893 111 2HD1 LEU 18 2HD1 LEU 18 2.749 10.459 1.339 112 3HD1 LEU 18 1HD1 LEU 18 1.191 10.673 0.572 113 1HD2 LEU 18 3HD2 LEU 18 3.125 7.245 1.156 114 2HD2 LEU 18 2HD2 LEU 18 3.703 7.397 -0.484 115 3HD2 LEU 18 1HD2 LEU 18 4.205 8.547 0.733 116 H SER 19 H SER 19 0.057 7.030 -3.906 117 HA SER 19 HA SER 19 -2.842 6.742 -3.324 118 1HB SER 19 2HB SER 19 -1.356 5.000 -5.327 119 2HB SER 19 1HB SER 19 -3.043 5.519 -5.368 120 HG SER 19 HG SER 19 -0.902 6.723 -6.393 121 H GLY 20 H GLY 20 0.195 4.982 -3.065 122 1HA GLY 20 2HA GLY 20 -0.968 2.505 -2.402 123 2HA GLY 20 1HA GLY 20 0.727 2.961 -2.263 124 H THR 21 H THR 21 -0.593 1.522 -0.424 125 HA THR 21 HA THR 21 -0.295 3.190 1.898 126 HB THR 21 HB THR 21 -2.437 1.085 1.677 127 HG1 THR 21 HG1 THR 21 -2.402 3.632 0.636 128 1HG2 THR 21 1HG2 THR 21 -1.924 1.879 3.999 129 2HG2 THR 21 3HG2 THR 21 -2.332 3.518 3.495 130 3HG2 THR 21 2HG2 THR 21 -3.571 2.268 3.505 131 H LEU 22 H LEU 22 0.676 2.078 3.283 132 HA LEU 22 HA LEU 22 1.714 -0.602 2.553 133 1HB LEU 22 2HB LEU 22 3.427 0.879 2.812 134 2HB LEU 22 1HB LEU 22 2.823 1.659 4.254 135 HG LEU 22 HG LEU 22 3.444 -1.272 4.590 136 1HD1 LEU 22 2HD1 LEU 22 5.204 -0.642 2.905 137 2HD1 LEU 22 1HD1 LEU 22 5.715 0.670 3.950 138 3HD1 LEU 22 3HD1 LEU 22 5.906 -0.993 4.474 139 1HD2 LEU 22 2HD2 LEU 22 2.987 0.342 6.445 140 2HD2 LEU 22 1HD2 LEU 22 4.582 -0.385 6.596 141 3HD2 LEU 22 3HD2 LEU 22 4.417 1.253 5.995 142 H TRP 23 H TRP 23 1.576 -2.229 3.747 143 HA TRP 23 HA TRP 23 -0.208 -2.148 6.136 144 1HB TRP 23 2HB TRP 23 0.021 -4.088 3.802 145 2HB TRP 23 1HB TRP 23 -0.773 -4.595 5.293 146 HD1 TRP 23 HD1 TRP 23 -1.336 -2.235 2.223 147 HE1 TRP 23 HE1 TRP 23 -3.616 -1.242 2.540 148 HE3 TRP 23 HE3 TRP 23 -2.400 -3.896 6.878 149 HZ2 TRP 23 HZ2 TRP 23 -5.710 -1.090 4.466 150 HZ3 TRP 23 HZ3 TRP 23 -4.553 -3.278 7.939 151 HH2 TRP 23 HH2 TRP 23 -6.202 -1.909 6.749 152 H LEU 24 H LEU 24 0.517 -2.887 7.889 153 HA LEU 24 HA LEU 24 3.264 -3.883 8.130 154 1HB LEU 24 2HB LEU 24 1.403 -3.549 10.499 155 2HB LEU 24 1HB LEU 24 3.127 -3.293 10.405 156 HG LEU 24 HG LEU 24 1.040 -1.558 9.088 157 1HD1 LEU 24 3HD1 LEU 24 2.786 -1.026 11.545 158 2HD1 LEU 24 2HD1 LEU 24 1.714 0.153 10.815 159 3HD1 LEU 24 1HD1 LEU 24 1.048 -1.287 11.559 160 1HD2 LEU 24 1HD2 LEU 24 4.066 -1.177 9.328 161 2HD2 LEU 24 3HD2 LEU 24 3.202 -1.558 7.850 162 3HD2 LEU 24 2HD2 LEU 24 2.959 -0.009 8.635 163 H TYR 25 H TYR 25 0.237 -4.921 7.883 164 HA TYR 25 HA TYR 25 0.070 -7.262 9.500 165 1HB TYR 25 2HB TYR 25 -1.096 -6.657 6.734 166 2HB TYR 25 1HB TYR 25 -1.596 -8.027 7.643 167 HD1 TYR 25 HD1 TYR 25 -1.041 -5.216 9.899 168 HD2 TYR 25 HD2 TYR 25 -3.830 -7.038 7.229 169 HE1 TYR 25 HE1 TYR 25 -2.873 -4.009 10.963 170 HE2 TYR 25 HE2 TYR 25 -5.651 -5.831 8.305 171 HH TYR 25 HH TYR 25 -6.118 -4.723 10.481 172 HA PRO 26 HA PRO 26 3.439 -9.253 8.014 173 1HB PRO 26 2HB PRO 26 3.039 -11.916 8.539 174 2HB PRO 26 1HB PRO 26 3.182 -10.720 9.830 175 1HG PRO 26 2HG PRO 26 0.607 -11.782 8.535 176 2HG PRO 26 1HG PRO 26 0.992 -11.704 10.256 177 1HD PRO 26 2HD PRO 26 -0.479 -9.720 9.098 178 2HD PRO 26 1HD PRO 26 0.748 -9.305 10.318 179 H SER 27 H SER 27 0.725 -9.700 6.327 180 HA SER 27 HA SER 27 2.180 -11.017 4.054 181 1HB SER 27 2HB SER 27 -0.042 -11.862 3.345 182 2HB SER 27 1HB SER 27 0.417 -12.509 4.933 183 HG SER 27 HG SER 27 -1.563 -10.677 4.310 184 H GLY 28 H GLY 28 1.428 -8.180 5.021 185 1HA GLY 28 2HA GLY 28 1.165 -6.154 3.984 186 2HA GLY 28 1HA GLY 28 1.350 -7.012 2.468 187 H CYS 29 H CYS 29 -0.060 -6.744 1.226 188 HA CYS 29 HA CYS 29 -2.277 -5.280 1.321 189 1HB CYS 29 2HB CYS 29 -1.011 -6.588 -0.645 190 2HB CYS 29 1HB CYS 29 -2.456 -7.559 -0.558 191 HA PRO 30 HA PRO 30 -4.913 -8.132 3.662 192 1HB PRO 30 2HB PRO 30 -6.691 -6.293 4.599 193 2HB PRO 30 1HB PRO 30 -5.076 -6.515 5.280 194 1HG PRO 30 2HG PRO 30 -6.001 -4.318 3.385 195 2HG PRO 30 1HG PRO 30 -4.883 -4.277 4.728 196 1HD PRO 30 2HD PRO 30 -4.220 -4.540 1.994 197 2HD PRO 30 1HD PRO 30 -3.102 -4.889 3.341 198 H SER 31 H SER 31 -6.402 -9.225 2.835 199 HA SER 31 HA SER 31 -7.460 -9.173 0.316 200 1HB SER 31 2HB SER 31 -7.756 -11.127 2.107 201 2HB SER 31 1HB SER 31 -9.198 -10.231 2.632 202 HG SER 31 HG SER 31 -8.888 -11.768 0.458 203 H GLY 32 H GLY 32 -8.367 -7.741 -0.548 204 1HA GLY 32 2HA GLY 32 -10.679 -6.618 -0.856 205 2HA GLY 32 1HA GLY 32 -10.294 -5.885 0.720 206 H TRP 33 H TRP 33 -7.311 -6.312 -0.419 207 HA TRP 33 HA TRP 33 -7.180 -3.745 -1.752 208 1HB TRP 33 2HB TRP 33 -5.313 -5.379 0.098 209 2HB TRP 33 1HB TRP 33 -4.685 -4.046 -0.829 210 HD1 TRP 33 HD1 TRP 33 -7.798 -4.513 1.543 211 HE1 TRP 33 HE1 TRP 33 -7.960 -2.270 2.685 212 HE3 TRP 33 HE3 TRP 33 -3.931 -2.169 -0.570 213 HZ2 TRP 33 HZ2 TRP 33 -6.609 0.331 2.733 214 HZ3 TRP 33 HZ3 TRP 33 -3.330 0.151 -0.016 215 HH2 TRP 33 HH2 TRP 33 -4.654 1.405 1.608 216 H HIS 34 H HIS 34 -4.772 -4.198 -2.873 217 HA HIS 34 HA HIS 34 -5.068 -6.495 -4.605 218 1HB HIS 34 2HB HIS 34 -4.867 -3.595 -5.495 219 2HB HIS 34 1HB HIS 34 -4.697 -4.931 -6.635 220 HD1 HIS 34 HD1 HIS 34 -7.206 -6.345 -4.895 221 HD2 HIS 34 HD2 HIS 34 -7.198 -2.861 -7.007 222 HE1 HIS 34 HE1 HIS 34 -9.556 -5.892 -5.507 223 H ASN 35 H ASN 35 -2.928 -4.394 -5.972 224 HA ASN 35 HA ASN 35 -0.594 -4.889 -4.440 225 1HB ASN 35 2HB ASN 35 0.501 -6.584 -6.096 226 2HB ASN 35 1HB ASN 35 -0.779 -7.239 -5.091 227 1HD2 ASN 35 2HD2 ASN 35 -1.693 -6.738 -9.039 228 2HD2 ASN 35 1HD2 ASN 35 -0.638 -5.583 -8.375 229 H CYS 36 H CYS 36 1.088 -3.631 -5.060 230 HA CYS 36 HA CYS 36 1.128 -2.701 -7.912 231 1HB CYS 36 2HB CYS 36 1.298 -0.391 -7.268 232 2HB CYS 36 1HB CYS 36 -0.176 -1.032 -6.610 233 H LYS 37 H LYS 37 2.680 -2.341 -4.790 234 HA LYS 37 HA LYS 37 5.290 -2.072 -6.036 235 1HB LYS 37 2HB LYS 37 4.419 -2.120 -3.139 236 2HB LYS 37 1HB LYS 37 6.044 -1.875 -3.638 237 1HG LYS 37 2HG LYS 37 3.731 -0.008 -4.260 238 2HG LYS 37 1HG LYS 37 5.013 0.303 -3.110 239 1HD LYS 37 2HD LYS 37 5.339 0.094 -6.101 240 2HD LYS 37 1HD LYS 37 5.611 1.507 -5.102 241 1HE LYS 37 2HE LYS 37 7.455 0.283 -3.921 242 2HE LYS 37 1HE LYS 37 7.273 -1.019 -5.093 243 1HZ LYS 37 3HZ LYS 37 7.417 1.461 -6.472 244 2HZ LYS 37 2HZ LYS 37 8.784 1.258 -5.491 245 3HZ LYS 37 1HZ LYS 37 8.259 0.133 -6.682 246 H ALA 38 H ALA 38 4.887 -4.364 -6.884 247 HA ALA 38 HA ALA 38 5.195 -6.570 -5.063 248 1HB ALA 38 2HB ALA 38 4.458 -6.889 -7.460 249 2HB ALA 38 1HB ALA 38 6.053 -6.386 -8.008 250 3HB ALA 38 3HB ALA 38 5.868 -7.879 -7.108 251 H HIS 39 H HIS 39 7.237 -4.163 -5.662 252 HA HIS 39 HA HIS 39 9.747 -5.707 -5.320 253 1HB HIS 39 2HB HIS 39 9.166 -2.847 -6.166 254 2HB HIS 39 1HB HIS 39 10.771 -3.349 -5.654 255 HD1 HIS 39 HD1 HIS 39 11.683 -3.199 -8.087 256 HD2 HIS 39 HD2 HIS 39 8.585 -5.848 -7.806 257 HE1 HIS 39 HE1 HIS 39 11.650 -4.469 -10.197 258 H GLY 40 H GLY 40 7.611 -3.869 -3.305 259 1HA GLY 40 2HA GLY 40 8.382 -4.359 -0.886 260 2HA GLY 40 1HA GLY 40 9.822 -3.479 -1.370 261 HA PRO 41 HA PRO 41 10.537 -1.762 -0.057 262 1HB PRO 41 2HB PRO 41 10.474 -0.842 2.492 263 2HB PRO 41 1HB PRO 41 10.086 0.227 1.137 264 1HG PRO 41 2HG PRO 41 8.107 -1.419 2.826 265 2HG PRO 41 1HG PRO 41 8.106 0.328 2.578 266 1HD PRO 41 2HD PRO 41 6.600 -1.292 0.942 267 2HD PRO 41 1HD PRO 41 7.439 0.116 0.253 268 H THR 42 H THR 42 11.796 -2.570 1.960 269 HA THR 42 HA THR 42 11.140 -5.395 2.283 270 HB THR 42 HB THR 42 13.607 -5.255 3.234 271 HG1 THR 42 HG1 THR 42 14.055 -3.214 3.591 272 1HG2 THR 42 2HG2 THR 42 13.139 -3.953 0.468 273 2HG2 THR 42 1HG2 THR 42 14.588 -4.797 0.979 274 3HG2 THR 42 3HG2 THR 42 13.108 -5.693 0.695 275 H ILE 43 H ILE 43 10.006 -2.947 3.818 276 HA ILE 43 HA ILE 43 9.974 -4.272 6.470 277 HB ILE 43 HB ILE 43 10.073 -1.906 7.522 278 1HG1 ILE 43 2HG1 ILE 43 11.278 -1.083 4.841 279 2HG1 ILE 43 1HG1 ILE 43 9.670 -0.612 5.351 280 1HG2 ILE 43 2HG2 ILE 43 11.977 -3.502 7.588 281 2HG2 ILE 43 1HG2 ILE 43 12.548 -2.919 6.035 282 3HG2 ILE 43 3HG2 ILE 43 12.588 -1.871 7.443 283 1HD1 ILE 43 1HD1 ILE 43 10.626 0.534 7.348 284 2HD1 ILE 43 3HD1 ILE 43 12.252 0.116 6.821 285 3HD1 ILE 43 2HD1 ILE 43 11.262 1.187 5.850 286 H GLY 44 H GLY 44 7.954 -4.961 6.291 287 1HA GLY 44 2HA GLY 44 5.579 -4.728 6.512 288 2HA GLY 44 1HA GLY 44 5.749 -2.985 6.178 289 H TRP 45 H TRP 45 3.885 -3.723 4.529 290 HA TRP 45 HA TRP 45 5.263 -4.506 1.967 291 1HB TRP 45 2HB TRP 45 2.394 -5.062 2.664 292 2HB TRP 45 1HB TRP 45 3.258 -5.641 1.257 293 HD1 TRP 45 HD1 TRP 45 3.682 -6.077 5.191 294 HE1 TRP 45 HE1 TRP 45 4.196 -8.514 5.471 295 HE3 TRP 45 HE3 TRP 45 3.734 -7.550 0.381 296 HZ2 TRP 45 HZ2 TRP 45 4.570 -10.912 3.904 297 HZ3 TRP 45 HZ3 TRP 45 4.166 -9.903 -0.234 298 HH2 TRP 45 HH2 TRP 45 4.591 -11.578 1.531 299 H CYS 46 H CYS 46 4.474 -3.351 0.070 300 HA CYS 46 HA CYS 46 2.847 -0.942 0.802 301 1HB CYS 46 2HB CYS 46 5.151 -1.436 -1.006 302 2HB CYS 46 1HB CYS 46 3.900 -0.372 -1.574 303 H CYS 47 H CYS 47 0.870 -0.883 -0.115 304 HA CYS 47 HA CYS 47 0.468 -2.324 -2.650 305 1HB CYS 47 2HB CYS 47 0.122 -3.899 -0.600 306 2HB CYS 47 1HB CYS 47 -1.363 -3.010 -0.332 307 H LYS 48 H LYS 48 -2.220 -2.313 -2.777 308 HA LYS 48 HA LYS 48 -3.175 0.397 -2.078 309 1HB LYS 48 2HB LYS 48 -3.767 0.796 -4.523 310 2HB LYS 48 1HB LYS 48 -2.043 0.832 -4.202 311 1HG LYS 48 2HG LYS 48 -1.641 -1.311 -5.095 312 2HG LYS 48 1HG LYS 48 -3.297 -1.839 -4.944 313 1HD LYS 48 2HD LYS 48 -2.485 0.384 -6.824 314 2HD LYS 48 1HD LYS 48 -2.440 -1.310 -7.292 315 1HE LYS 48 2HE LYS 48 -4.880 -1.544 -6.717 316 2HE LYS 48 1HE LYS 48 -4.941 0.150 -6.267 317 1HZ LYS 48 2HZ LYS 48 -3.787 0.021 -8.804 318 2HZ LYS 48 1HZ LYS 48 -5.159 -0.996 -8.812 319 3HZ LYS 48 3HZ LYS 48 -5.323 0.624 -8.354 320 H GLN 49 H GLN 49 -5.594 0.563 -2.590 321 HA GLN 49 HA GLN 49 -6.766 -1.967 -2.230 322 1HB GLN 49 2HB GLN 49 -7.060 0.597 -1.113 323 2HB GLN 49 1HB GLN 49 -8.314 0.623 -2.360 324 1HG GLN 49 2HG GLN 49 -8.967 -1.511 -1.708 325 2HG GLN 49 1HG GLN 49 -7.785 -1.529 -0.392 326 1HE2 GLN 49 2HE2 GLN 49 -10.974 -0.635 1.210 327 2HE2 GLN 49 1HE2 GLN 49 -10.345 -1.996 0.398 No H/Q in entry = 327 Start of MODEL 3 Raw file had 333 H/Q atoms Start of MODEL 3 1 1H GLY 1 1H GLY 1 -1.788 4.356 10.353 2 2H GLY 1 3H GLY 1 -3.323 3.644 10.231 3 3H GLY 1 2H GLY 1 -2.077 2.844 11.073 4 1HA GLY 1 2HA GLY 1 -1.400 1.834 9.200 5 2HA GLY 1 1HA GLY 1 -2.676 2.690 8.306 6 H VAL 2 H VAL 2 -0.469 2.536 6.807 7 HA VAL 2 HA VAL 2 0.687 5.252 6.957 8 HB VAL 2 HB VAL 2 2.338 2.743 6.443 9 1HG1 VAL 2 3HG1 VAL 2 3.184 5.654 6.806 10 2HG1 VAL 2 2HG1 VAL 2 4.283 4.305 6.616 11 3HG1 VAL 2 1HG1 VAL 2 3.228 4.751 5.298 12 1HG2 VAL 2 1HG2 VAL 2 2.284 4.534 8.930 13 2HG2 VAL 2 3HG2 VAL 2 1.711 2.876 8.879 14 3HG2 VAL 2 2HG2 VAL 2 3.416 3.214 8.673 15 H SER 3 H SER 3 1.138 6.087 5.080 16 HA SER 3 HA SER 3 -0.183 5.208 2.665 17 1HB SER 3 2HB SER 3 1.526 7.648 2.724 18 2HB SER 3 1HB SER 3 -0.155 7.550 2.229 19 HG SER 3 HG SER 3 0.680 8.374 4.576 20 H CYS 4 H CYS 4 0.932 5.240 0.501 21 HA CYS 4 HA CYS 4 3.837 5.126 0.406 22 1HB CYS 4 2HB CYS 4 3.283 2.849 1.297 23 2HB CYS 4 1HB CYS 4 2.279 2.543 -0.102 24 H LEU 5 H LEU 5 4.533 5.366 -1.797 25 HA LEU 5 HA LEU 5 2.508 6.167 -3.716 26 1HB LEU 5 2HB LEU 5 5.363 6.511 -3.523 27 2HB LEU 5 1HB LEU 5 5.086 5.662 -5.023 28 HG LEU 5 HG LEU 5 3.954 8.356 -4.137 29 1HD1 LEU 5 1HD1 LEU 5 6.271 8.351 -5.056 30 2HD1 LEU 5 3HD1 LEU 5 5.691 7.547 -6.509 31 3HD1 LEU 5 2HD1 LEU 5 5.170 9.180 -6.145 32 1HD2 LEU 5 3HD2 LEU 5 3.334 6.914 -6.782 33 2HD2 LEU 5 2HD2 LEU 5 2.151 7.192 -5.503 34 3HD2 LEU 5 1HD2 LEU 5 2.840 8.535 -6.363 35 H CYS 6 H CYS 6 2.820 5.253 -6.011 36 HA CYS 6 HA CYS 6 2.805 2.265 -5.925 37 1HB CYS 6 2HB CYS 6 1.064 4.122 -7.577 38 2HB CYS 6 1HB CYS 6 1.053 2.386 -7.686 39 H ASP 7 H ASP 7 3.913 1.251 -7.529 40 HA ASP 7 HA ASP 7 6.038 2.540 -8.836 41 1HB ASP 7 2HB ASP 7 4.713 -0.164 -9.170 42 2HB ASP 7 1HB ASP 7 5.995 0.343 -10.258 43 H SER 8 H SER 8 2.997 2.982 -9.883 44 HA SER 8 HA SER 8 3.927 3.350 -12.728 45 1HB SER 8 2HB SER 8 1.854 1.857 -12.346 46 2HB SER 8 1HB SER 8 1.003 3.335 -11.863 47 HG SER 8 HG SER 8 2.046 4.214 -13.916 48 H ASP 9 H ASP 9 3.317 5.093 -9.937 49 HA ASP 9 HA ASP 9 2.628 7.567 -11.471 50 1HB ASP 9 2HB ASP 9 1.937 6.543 -8.747 51 2HB ASP 9 1HB ASP 9 2.218 8.236 -8.785 52 H GLY 10 H GLY 10 4.419 8.733 -11.888 53 1HA GLY 10 2HA GLY 10 6.591 8.774 -9.841 54 2HA GLY 10 1HA GLY 10 6.893 8.809 -11.584 55 HA PRO 11 HA PRO 11 5.142 13.130 -10.664 56 1HB PRO 11 2HB PRO 11 4.242 13.747 -8.143 57 2HB PRO 11 1HB PRO 11 3.192 12.978 -9.341 58 1HG PRO 11 2HG PRO 11 4.841 11.627 -7.138 59 2HG PRO 11 1HG PRO 11 3.124 11.414 -7.483 60 1HD PRO 11 2HD PRO 11 4.969 9.654 -8.482 61 2HD PRO 11 1HD PRO 11 3.580 10.129 -9.483 62 H SER 12 H SER 12 6.466 14.979 -10.016 63 HA SER 12 HA SER 12 9.000 14.116 -8.839 64 1HB SER 12 2HB SER 12 9.598 16.519 -9.528 65 2HB SER 12 1HB SER 12 9.156 15.350 -10.796 66 HG SER 12 HG SER 12 7.416 17.141 -9.422 67 H VAL 13 H VAL 13 8.880 13.963 -6.851 68 HA VAL 13 HA VAL 13 9.109 16.104 -5.015 69 HB VAL 13 HB VAL 13 6.659 16.432 -5.343 70 1HG1 VAL 13 2HG1 VAL 13 6.141 14.155 -6.189 71 2HG1 VAL 13 1HG1 VAL 13 6.344 13.488 -4.584 72 3HG1 VAL 13 3HG1 VAL 13 5.039 14.622 -4.916 73 1HG2 VAL 13 3HG2 VAL 13 7.438 16.740 -2.993 74 2HG2 VAL 13 2HG2 VAL 13 5.789 16.161 -3.065 75 3HG2 VAL 13 1HG2 VAL 13 7.070 15.057 -2.632 76 H ARG 14 H ARG 14 9.043 15.148 -2.681 77 HA ARG 14 HA ARG 14 9.281 12.284 -2.403 78 1HB ARG 14 2HB ARG 14 11.579 13.174 -3.311 79 2HB ARG 14 1HB ARG 14 11.677 14.122 -1.837 80 1HG ARG 14 2HG ARG 14 11.110 11.409 -1.027 81 2HG ARG 14 1HG ARG 14 12.286 11.306 -2.302 82 1HD ARG 14 2HD ARG 14 12.620 13.092 0.156 83 2HD ARG 14 1HD ARG 14 13.386 11.523 -0.048 84 HE ARG 14 HE ARG 14 13.836 13.625 -2.134 85 1HH1 ARG 14 1HH2 ARG 14 15.147 10.982 -1.857 86 2HH1 ARG 14 2HH2 ARG 14 16.728 11.352 -1.261 87 1HH2 ARG 14 2HH1 ARG 14 15.555 14.604 -0.326 88 2HH2 ARG 14 1HH1 ARG 14 16.980 13.632 -0.314 89 H GLY 15 H GLY 15 9.751 11.915 0.049 90 1HA GLY 15 2HA GLY 15 9.382 12.503 2.306 91 2HA GLY 15 1HA GLY 15 9.312 14.192 1.810 92 H ASN 16 H ASN 16 7.237 13.721 -0.141 93 HA ASN 16 HA ASN 16 4.929 12.903 1.473 94 1HB ASN 16 2HB ASN 16 5.274 15.455 1.732 95 2HB ASN 16 1HB ASN 16 5.089 15.597 -0.011 96 1HD2 ASN 16 2HD2 ASN 16 1.686 16.237 0.981 97 2HD2 ASN 16 1HD2 ASN 16 3.147 17.024 0.599 98 H THR 17 H THR 17 3.019 12.858 0.056 99 HA THR 17 HA THR 17 1.844 12.483 -1.949 100 HB THR 17 HB THR 17 4.437 11.995 -3.522 101 HG1 THR 17 HG1 THR 17 4.828 13.938 -2.872 102 1HG2 THR 17 1HG2 THR 17 2.054 11.800 -4.642 103 2HG2 THR 17 3HG2 THR 17 1.816 13.481 -4.202 104 3HG2 THR 17 2HG2 THR 17 3.085 13.038 -5.327 105 H LEU 18 H LEU 18 0.872 10.593 -2.249 106 HA LEU 18 HA LEU 18 2.305 8.019 -2.578 107 1HB LEU 18 2HB LEU 18 1.216 6.990 -0.703 108 2HB LEU 18 1HB LEU 18 2.114 8.368 -0.121 109 HG LEU 18 HG LEU 18 -0.527 9.245 -0.784 110 1HD1 LEU 18 3HD1 LEU 18 -0.742 6.654 0.655 111 2HD1 LEU 18 2HD1 LEU 18 -1.985 7.898 0.571 112 3HD1 LEU 18 1HD1 LEU 18 -1.381 7.123 -0.879 113 1HD2 LEU 18 3HD2 LEU 18 0.888 9.276 1.813 114 2HD2 LEU 18 2HD2 LEU 18 0.697 10.509 0.626 115 3HD2 LEU 18 1HD2 LEU 18 -0.705 9.948 1.513 116 H SER 19 H SER 19 0.863 6.463 -3.327 117 HA SER 19 HA SER 19 -1.814 7.393 -4.258 118 1HB SER 19 2HB SER 19 0.357 6.264 -6.137 119 2HB SER 19 1HB SER 19 -1.285 6.700 -6.617 120 HG SER 19 HG SER 19 -0.427 8.716 -5.143 121 H GLY 20 H GLY 20 -0.047 5.275 -2.685 122 1HA GLY 20 2HA GLY 20 -1.956 3.136 -2.989 123 2HA GLY 20 1HA GLY 20 -0.230 2.730 -3.022 124 H THR 21 H THR 21 -0.774 1.451 -0.777 125 HA THR 21 HA THR 21 -0.349 3.251 1.394 126 HB THR 21 HB THR 21 -2.696 1.297 1.212 127 HG1 THR 21 HG1 THR 21 -2.372 3.930 0.611 128 1HG2 THR 21 2HG2 THR 21 -1.844 1.563 3.628 129 2HG2 THR 21 1HG2 THR 21 -2.102 3.294 3.447 130 3HG2 THR 21 3HG2 THR 21 -3.455 2.185 3.368 131 H LEU 22 H LEU 22 0.238 2.031 3.100 132 HA LEU 22 HA LEU 22 1.505 -0.589 2.412 133 1HB LEU 22 2HB LEU 22 3.166 1.011 2.641 134 2HB LEU 22 1HB LEU 22 2.535 1.724 4.116 135 HG LEU 22 HG LEU 22 3.504 -1.189 4.066 136 1HD1 LEU 22 3HD1 LEU 22 5.324 0.221 3.025 137 2HD1 LEU 22 2HD1 LEU 22 5.278 1.282 4.422 138 3HD1 LEU 22 1HD1 LEU 22 5.789 -0.384 4.599 139 1HD2 LEU 22 3HD2 LEU 22 3.621 1.031 6.153 140 2HD2 LEU 22 2HD2 LEU 22 2.408 -0.237 6.146 141 3HD2 LEU 22 1HD2 LEU 22 4.108 -0.633 6.376 142 H TRP 23 H TRP 23 1.553 -2.154 3.751 143 HA TRP 23 HA TRP 23 -0.254 -2.155 6.112 144 1HB TRP 23 2HB TRP 23 0.077 -4.146 3.823 145 2HB TRP 23 1HB TRP 23 -0.663 -4.662 5.342 146 HD1 TRP 23 HD1 TRP 23 -1.436 -2.498 2.206 147 HE1 TRP 23 HE1 TRP 23 -3.732 -1.552 2.560 148 HE3 TRP 23 HE3 TRP 23 -2.245 -3.975 6.974 149 HZ2 TRP 23 HZ2 TRP 23 -5.746 -1.363 4.601 150 HZ3 TRP 23 HZ3 TRP 23 -4.370 -3.336 8.109 151 HH2 TRP 23 HH2 TRP 23 -6.099 -2.059 6.913 152 H LEU 24 H LEU 24 0.512 -2.908 7.889 153 HA LEU 24 HA LEU 24 3.326 -3.707 8.111 154 1HB LEU 24 2HB LEU 24 1.434 -3.543 10.477 155 2HB LEU 24 1HB LEU 24 3.143 -3.199 10.402 156 HG LEU 24 HG LEU 24 0.996 -1.528 9.089 157 1HD1 LEU 24 1HD1 LEU 24 2.638 -0.988 11.617 158 2HD1 LEU 24 3HD1 LEU 24 1.529 0.158 10.888 159 3HD1 LEU 24 2HD1 LEU 24 0.916 -1.336 11.573 160 1HD2 LEU 24 2HD2 LEU 24 3.229 -1.438 7.974 161 2HD2 LEU 24 1HD2 LEU 24 2.887 0.108 8.731 162 3HD2 LEU 24 3HD2 LEU 24 3.994 -1.021 9.487 163 H TYR 25 H TYR 25 0.376 -4.959 7.930 164 HA TYR 25 HA TYR 25 0.450 -7.340 9.501 165 1HB TYR 25 2HB TYR 25 -0.857 -6.860 6.784 166 2HB TYR 25 1HB TYR 25 -1.331 -8.124 7.813 167 HD1 TYR 25 HD1 TYR 25 -0.664 -5.416 10.048 168 HD2 TYR 25 HD2 TYR 25 -3.579 -6.985 7.348 169 HE1 TYR 25 HE1 TYR 25 -2.401 -4.180 11.195 170 HE2 TYR 25 HE2 TYR 25 -5.319 -5.740 8.523 171 HH TYR 25 HH TYR 25 -4.978 -4.475 11.526 172 HA PRO 26 HA PRO 26 3.791 -9.163 7.854 173 1HB PRO 26 2HB PRO 26 3.505 -11.863 8.262 174 2HB PRO 26 1HB PRO 26 3.578 -10.731 9.616 175 1HG PRO 26 2HG PRO 26 1.062 -11.829 8.221 176 2HG PRO 26 1HG PRO 26 1.423 -11.840 9.949 177 1HD PRO 26 2HD PRO 26 -0.113 -9.852 8.882 178 2HD PRO 26 1HD PRO 26 1.068 -9.460 10.153 179 H SER 27 H SER 27 0.979 -9.971 6.424 180 HA SER 27 HA SER 27 2.293 -11.075 3.963 181 1HB SER 27 2HB SER 27 -0.129 -11.765 3.408 182 2HB SER 27 1HB SER 27 0.568 -12.588 4.815 183 HG SER 27 HG SER 27 -1.457 -10.734 4.734 184 H GLY 28 H GLY 28 1.473 -8.279 5.162 185 1HA GLY 28 2HA GLY 28 1.189 -6.185 4.163 186 2HA GLY 28 1HA GLY 28 1.373 -7.005 2.634 187 H CYS 29 H CYS 29 -0.076 -6.913 1.430 188 HA CYS 29 HA CYS 29 -2.360 -5.578 1.457 189 1HB CYS 29 2HB CYS 29 -0.993 -7.011 -0.387 190 2HB CYS 29 1HB CYS 29 -2.402 -8.014 -0.225 191 HA PRO 30 HA PRO 30 -4.867 -8.368 4.040 192 1HB PRO 30 2HB PRO 30 -6.793 -6.503 4.683 193 2HB PRO 30 1HB PRO 30 -5.263 -6.674 5.542 194 1HG PRO 30 2HG PRO 30 -6.041 -4.551 3.562 195 2HG PRO 30 1HG PRO 30 -4.907 -4.505 4.886 196 1HD PRO 30 2HD PRO 30 -4.301 -4.892 2.125 197 2HD PRO 30 1HD PRO 30 -3.153 -5.087 3.472 198 H SER 31 H SER 31 -6.269 -9.607 3.204 199 HA SER 31 HA SER 31 -7.123 -9.697 0.615 200 1HB SER 31 2HB SER 31 -8.796 -10.861 2.947 201 2HB SER 31 1HB SER 31 -8.461 -11.650 1.393 202 HG SER 31 HG SER 31 -6.665 -12.363 2.285 203 H GLY 32 H GLY 32 -7.959 -8.215 -0.297 204 1HA GLY 32 2HA GLY 32 -10.397 -7.433 -0.840 205 2HA GLY 32 1HA GLY 32 -10.194 -6.597 0.721 206 H TRP 33 H TRP 33 -7.087 -6.848 -0.333 207 HA TRP 33 HA TRP 33 -7.181 -4.290 -1.711 208 1HB TRP 33 2HB TRP 33 -5.164 -5.715 0.184 209 2HB TRP 33 1HB TRP 33 -4.620 -4.361 -0.745 210 HD1 TRP 33 HD1 TRP 33 -7.711 -5.008 1.630 211 HE1 TRP 33 HE1 TRP 33 -7.972 -2.812 2.842 212 HE3 TRP 33 HE3 TRP 33 -3.962 -2.406 -0.429 213 HZ2 TRP 33 HZ2 TRP 33 -6.749 -0.152 2.966 214 HZ3 TRP 33 HZ3 TRP 33 -3.510 -0.123 0.165 215 HH2 TRP 33 HH2 TRP 33 -4.873 1.047 1.860 216 H HIS 34 H HIS 34 -4.770 -4.509 -2.805 217 HA HIS 34 HA HIS 34 -4.758 -6.836 -4.485 218 1HB HIS 34 2HB HIS 34 -5.215 -4.033 -5.454 219 2HB HIS 34 1HB HIS 34 -4.530 -5.198 -6.573 220 HD1 HIS 34 HD1 HIS 34 -6.221 -7.581 -6.314 221 HD2 HIS 34 HD2 HIS 34 -7.895 -3.888 -5.825 222 HE1 HIS 34 HE1 HIS 34 -8.639 -7.849 -6.724 223 H ASN 35 H ASN 35 -3.137 -3.925 -4.833 224 HA ASN 35 HA ASN 35 -0.524 -4.220 -4.085 225 1HB ASN 35 2HB ASN 35 0.739 -5.052 -5.969 226 2HB ASN 35 1HB ASN 35 -0.309 -6.294 -5.302 227 1HD2 ASN 35 2HD2 ASN 35 -2.244 -6.552 -8.261 228 2HD2 ASN 35 1HD2 ASN 35 -2.171 -6.936 -6.596 229 H CYS 36 H CYS 36 0.741 -2.618 -4.556 230 HA CYS 36 HA CYS 36 0.265 -0.901 -6.944 231 1HB CYS 36 2HB CYS 36 -0.511 -0.126 -4.253 232 2HB CYS 36 1HB CYS 36 0.862 0.834 -4.717 233 H LYS 37 H LYS 37 2.399 -2.482 -4.906 234 HA LYS 37 HA LYS 37 4.631 -1.046 -6.087 235 1HB LYS 37 2HB LYS 37 4.008 -1.637 -3.256 236 2HB LYS 37 1HB LYS 37 5.683 -1.729 -3.620 237 1HG LYS 37 2HG LYS 37 3.801 0.702 -3.950 238 2HG LYS 37 1HG LYS 37 5.127 0.586 -2.822 239 1HD LYS 37 2HD LYS 37 5.354 0.830 -5.819 240 2HD LYS 37 1HD LYS 37 5.896 1.949 -4.596 241 1HE LYS 37 2HE LYS 37 7.568 0.255 -3.762 242 2HE LYS 37 1HE LYS 37 7.004 -0.889 -4.985 243 1HZ LYS 37 1HZ LYS 37 7.607 1.491 -6.304 244 2HZ LYS 37 3HZ LYS 37 8.966 1.010 -5.373 245 3HZ LYS 37 2HZ LYS 37 8.178 0.014 -6.518 246 H ALA 38 H ALA 38 5.433 -2.431 -7.382 247 HA ALA 38 HA ALA 38 5.296 -5.329 -6.990 248 1HB ALA 38 1HB ALA 38 5.143 -4.301 -9.280 249 2HB ALA 38 3HB ALA 38 6.770 -3.663 -9.095 250 3HB ALA 38 2HB ALA 38 6.515 -5.398 -9.195 251 H HIS 39 H HIS 39 6.727 -3.791 -5.007 252 HA HIS 39 HA HIS 39 9.376 -5.160 -5.073 253 1HB HIS 39 2HB HIS 39 8.881 -2.291 -4.024 254 2HB HIS 39 1HB HIS 39 10.416 -3.134 -3.984 255 HD1 HIS 39 HD1 HIS 39 11.863 -2.068 -5.730 256 HD2 HIS 39 HD2 HIS 39 8.039 -2.399 -7.115 257 HE1 HIS 39 HE1 HIS 39 11.867 -1.205 -8.039 258 H GLY 40 H GLY 40 9.751 -3.861 -2.285 259 1HA GLY 40 2HA GLY 40 7.979 -5.753 -0.861 260 2HA GLY 40 1HA GLY 40 9.421 -5.089 -0.196 261 HA PRO 41 HA PRO 41 10.246 -3.197 0.080 262 1HB PRO 41 2HB PRO 41 10.841 -1.448 2.123 263 2HB PRO 41 1HB PRO 41 10.079 -0.860 0.640 264 1HG PRO 41 2HG PRO 41 8.644 -1.737 3.232 265 2HG PRO 41 1HG PRO 41 8.507 -0.187 2.405 266 1HD PRO 41 2HD PRO 41 6.742 -2.262 1.941 267 2HD PRO 41 1HD PRO 41 7.174 -1.136 0.645 268 H THR 42 H THR 42 11.875 -3.149 2.279 269 HA THR 42 HA THR 42 11.452 -5.843 3.360 270 HB THR 42 HB THR 42 13.788 -4.009 4.148 271 HG1 THR 42 HG1 THR 42 14.444 -4.049 2.099 272 1HG2 THR 42 3HG2 THR 42 13.665 -6.476 4.896 273 2HG2 THR 42 2HG2 THR 42 13.665 -6.929 3.197 274 3HG2 THR 42 1HG2 THR 42 15.062 -6.123 3.893 275 H ILE 43 H ILE 43 9.985 -3.255 4.126 276 HA ILE 43 HA ILE 43 9.810 -3.783 7.017 277 HB ILE 43 HB ILE 43 9.879 -1.196 7.380 278 1HG1 ILE 43 2HG1 ILE 43 11.284 -1.291 4.656 279 2HG1 ILE 43 1HG1 ILE 43 9.706 -0.588 4.942 280 1HG2 ILE 43 2HG2 ILE 43 11.709 -2.723 8.124 281 2HG2 ILE 43 1HG2 ILE 43 12.474 -2.594 6.554 282 3HG2 ILE 43 3HG2 ILE 43 12.371 -1.191 7.601 283 1HD1 ILE 43 1HD1 ILE 43 10.695 1.059 6.497 284 2HD1 ILE 43 3HD1 ILE 43 12.300 0.399 6.204 285 3HD1 ILE 43 2HD1 ILE 43 11.416 1.170 4.902 286 H GLY 44 H GLY 44 7.860 -4.715 6.216 287 1HA GLY 44 2HA GLY 44 5.460 -4.478 6.272 288 2HA GLY 44 1HA GLY 44 5.649 -2.742 5.987 289 H TRP 45 H TRP 45 3.811 -3.991 4.391 290 HA TRP 45 HA TRP 45 5.278 -4.357 1.784 291 1HB TRP 45 2HB TRP 45 2.448 -5.248 2.341 292 2HB TRP 45 1HB TRP 45 3.425 -5.611 0.948 293 HD1 TRP 45 HD1 TRP 45 4.221 -6.451 4.795 294 HE1 TRP 45 HE1 TRP 45 4.570 -8.963 4.756 295 HE3 TRP 45 HE3 TRP 45 3.348 -7.472 -0.075 296 HZ2 TRP 45 HZ2 TRP 45 4.521 -11.174 2.982 297 HZ3 TRP 45 HZ3 TRP 45 3.498 -9.779 -0.934 298 HH2 TRP 45 HH2 TRP 45 4.080 -11.624 0.584 299 H CYS 46 H CYS 46 4.610 -3.121 0.041 300 HA CYS 46 HA CYS 46 2.618 -0.964 0.655 301 1HB CYS 46 2HB CYS 46 4.944 -1.220 -1.234 302 2HB CYS 46 1HB CYS 46 3.677 -0.050 -1.525 303 H CYS 47 H CYS 47 0.689 -1.262 -0.182 304 HA CYS 47 HA CYS 47 0.290 -2.536 -2.805 305 1HB CYS 47 2HB CYS 47 0.016 -4.080 -0.549 306 2HB CYS 47 1HB CYS 47 -1.541 -3.323 -0.514 307 H LYS 48 H LYS 48 -2.436 -2.480 -2.802 308 HA LYS 48 HA LYS 48 -3.438 0.119 -1.858 309 1HB LYS 48 2HB LYS 48 -4.308 0.751 -4.096 310 2HB LYS 48 1HB LYS 48 -2.566 0.818 -4.077 311 1HG LYS 48 2HG LYS 48 -2.343 -1.082 -5.377 312 2HG LYS 48 1HG LYS 48 -3.975 -1.681 -5.076 313 1HD LYS 48 2HD LYS 48 -4.955 -0.009 -6.419 314 2HD LYS 48 1HD LYS 48 -3.508 1.002 -6.436 315 1HE LYS 48 2HE LYS 48 -2.330 -0.572 -7.862 316 2HE LYS 48 1HE LYS 48 -3.604 -1.772 -7.724 317 1HZ LYS 48 1HZ LYS 48 -4.709 0.679 -8.545 318 2HZ LYS 48 3HZ LYS 48 -3.414 0.339 -9.588 319 3HZ LYS 48 2HZ LYS 48 -4.680 -0.794 -9.403 320 H GLN 49 H GLN 49 -5.889 0.059 -2.310 321 HA GLN 49 HA GLN 49 -6.730 -2.483 -1.685 322 1HB GLN 49 2HB GLN 49 -7.489 0.144 -1.163 323 2HB GLN 49 1HB GLN 49 -8.635 -0.304 -2.434 324 1HG GLN 49 2HG GLN 49 -9.092 -2.280 -1.369 325 2HG GLN 49 1HG GLN 49 -7.922 -1.966 -0.090 326 1HE2 GLN 49 2HE2 GLN 49 -10.876 -1.018 1.672 327 2HE2 GLN 49 1HE2 GLN 49 -9.963 -2.402 1.263 No H/Q in entry = 327 Start of MODEL 4 Raw file had 333 H/Q atoms Start of MODEL 4 1 1H GLY 1 1H GLY 1 -3.701 4.633 8.088 2 2H GLY 1 3H GLY 1 -4.815 3.463 7.563 3 3H GLY 1 2H GLY 1 -4.214 3.414 9.155 4 1HA GLY 1 2HA GLY 1 -2.479 2.168 8.511 5 2HA GLY 1 1HA GLY 1 -3.125 2.194 6.850 6 H VAL 2 H VAL 2 -0.357 2.359 7.025 7 HA VAL 2 HA VAL 2 0.361 5.237 7.060 8 HB VAL 2 HB VAL 2 2.076 2.856 6.290 9 1HG1 VAL 2 1HG1 VAL 2 2.902 5.587 7.321 10 2HG1 VAL 2 3HG1 VAL 2 3.991 4.260 6.970 11 3HG1 VAL 2 2HG1 VAL 2 3.074 4.992 5.676 12 1HG2 VAL 2 2HG2 VAL 2 1.182 2.467 8.607 13 2HG2 VAL 2 1HG2 VAL 2 2.895 2.807 8.667 14 3HG2 VAL 2 3HG2 VAL 2 1.742 4.062 9.082 15 H SER 3 H SER 3 0.828 6.306 5.148 16 HA SER 3 HA SER 3 -0.350 5.190 2.719 17 1HB SER 3 2HB SER 3 1.282 7.758 2.923 18 2HB SER 3 1HB SER 3 -0.010 7.434 1.776 19 HG SER 3 HG SER 3 -1.336 8.178 3.281 20 H CYS 4 H CYS 4 0.894 5.231 0.690 21 HA CYS 4 HA CYS 4 3.822 5.035 0.901 22 1HB CYS 4 2HB CYS 4 3.102 2.791 1.640 23 2HB CYS 4 1HB CYS 4 2.185 2.583 0.160 24 H LEU 5 H LEU 5 4.848 4.864 -1.219 25 HA LEU 5 HA LEU 5 3.137 5.955 -3.353 26 1HB LEU 5 2HB LEU 5 5.937 6.211 -2.626 27 2HB LEU 5 1HB LEU 5 5.885 5.492 -4.211 28 HG LEU 5 HG LEU 5 4.540 8.065 -3.405 29 1HD1 LEU 5 3HD1 LEU 5 6.876 7.502 -5.228 30 2HD1 LEU 5 2HD1 LEU 5 6.163 9.078 -4.973 31 3HD1 LEU 5 1HD1 LEU 5 6.978 8.266 -3.637 32 1HD2 LEU 5 2HD2 LEU 5 4.690 6.722 -6.145 33 2HD2 LEU 5 1HD2 LEU 5 3.235 6.927 -5.191 34 3HD2 LEU 5 3HD2 LEU 5 4.041 8.323 -5.843 35 H CYS 6 H CYS 6 2.252 4.670 -4.792 36 HA CYS 6 HA CYS 6 3.252 1.898 -5.050 37 1HB CYS 6 2HB CYS 6 0.739 3.305 -5.809 38 2HB CYS 6 1HB CYS 6 1.103 1.809 -6.593 39 H ASP 7 H ASP 7 3.672 0.958 -7.065 40 HA ASP 7 HA ASP 7 5.209 2.552 -8.913 41 1HB ASP 7 2HB ASP 7 4.432 -0.374 -8.679 42 2HB ASP 7 1HB ASP 7 4.804 0.219 -10.265 43 H SER 8 H SER 8 2.257 2.922 -8.696 44 HA SER 8 HA SER 8 1.759 3.280 -11.611 45 1HB SER 8 2HB SER 8 0.607 1.226 -10.606 46 2HB SER 8 1HB SER 8 -0.238 2.307 -9.492 47 HG SER 8 HG SER 8 -0.632 1.948 -12.252 48 H ASP 9 H ASP 9 2.278 4.742 -8.739 49 HA ASP 9 HA ASP 9 0.266 6.891 -8.973 50 1HB ASP 9 2HB ASP 9 2.627 6.456 -7.074 51 2HB ASP 9 1HB ASP 9 1.504 7.789 -6.919 52 H GLY 10 H GLY 10 1.331 6.831 -11.206 53 1HA GLY 10 2HA GLY 10 2.448 8.091 -12.840 54 2HA GLY 10 1HA GLY 10 2.843 9.253 -11.581 55 HA PRO 11 HA PRO 11 6.830 7.629 -12.693 56 1HB PRO 11 2HB PRO 11 8.478 9.157 -11.123 57 2HB PRO 11 1HB PRO 11 7.605 9.848 -12.494 58 1HG PRO 11 2HG PRO 11 6.792 9.825 -9.549 59 2HG PRO 11 1HG PRO 11 6.845 11.213 -10.644 60 1HD PRO 11 2HD PRO 11 4.484 9.855 -10.185 61 2HD PRO 11 1HD PRO 11 4.833 10.515 -11.802 62 H SER 12 H SER 12 8.891 6.736 -11.571 63 HA SER 12 HA SER 12 7.954 4.773 -9.619 64 1HB SER 12 2HB SER 12 10.445 3.943 -10.261 65 2HB SER 12 1HB SER 12 9.158 3.832 -11.472 66 HG SER 12 HG SER 12 11.348 5.299 -11.648 67 H VAL 13 H VAL 13 9.988 4.147 -8.103 68 HA VAL 13 HA VAL 13 10.903 4.773 -5.964 69 HB VAL 13 HB VAL 13 12.613 5.241 -7.750 70 1HG1 VAL 13 3HG1 VAL 13 11.819 8.167 -7.602 71 2HG1 VAL 13 2HG1 VAL 13 13.331 7.562 -8.237 72 3HG1 VAL 13 1HG1 VAL 13 11.827 7.103 -8.985 73 1HG2 VAL 13 1HG2 VAL 13 12.942 6.810 -5.170 74 2HG2 VAL 13 3HG2 VAL 13 13.366 5.147 -5.508 75 3HG2 VAL 13 2HG2 VAL 13 14.209 6.444 -6.314 76 H ARG 14 H ARG 14 11.530 7.684 -5.801 77 HA ARG 14 HA ARG 14 8.866 8.637 -4.766 78 1HB ARG 14 2HB ARG 14 11.581 9.527 -3.694 79 2HB ARG 14 1HB ARG 14 10.012 9.954 -3.048 80 1HG ARG 14 2HG ARG 14 9.662 7.452 -2.594 81 2HG ARG 14 1HG ARG 14 11.364 7.241 -2.954 82 1HD ARG 14 2HD ARG 14 11.676 9.287 -1.198 83 2HD ARG 14 1HD ARG 14 10.065 8.818 -0.689 84 HE ARG 14 HE ARG 14 10.971 6.540 -0.176 85 1HH1 ARG 14 2HH1 ARG 14 13.350 7.733 -1.774 86 2HH1 ARG 14 1HH1 ARG 14 14.623 7.732 -0.606 87 1HH2 ARG 14 1HH2 ARG 14 12.209 7.125 1.969 88 2HH2 ARG 14 2HH2 ARG 14 13.897 7.356 1.714 89 H GLY 15 H GLY 15 8.591 11.001 -4.816 90 1HA GLY 15 2HA GLY 15 9.949 13.069 -5.812 91 2HA GLY 15 1HA GLY 15 9.770 12.136 -7.308 92 H ASN 16 H ASN 16 7.314 10.999 -6.537 93 HA ASN 16 HA ASN 16 5.476 13.259 -6.951 94 1HB ASN 16 2HB ASN 16 5.414 11.775 -8.856 95 2HB ASN 16 1HB ASN 16 5.318 10.339 -7.824 96 1HD2 ASN 16 2HD2 ASN 16 1.820 10.518 -7.876 97 2HD2 ASN 16 1HD2 ASN 16 3.195 9.537 -7.840 98 H THR 17 H THR 17 3.260 12.919 -6.090 99 HA THR 17 HA THR 17 3.352 12.318 -3.288 100 HB THR 17 HB THR 17 0.863 12.650 -5.091 101 HG1 THR 17 HG1 THR 17 1.623 14.629 -5.177 102 1HG2 THR 17 1HG2 THR 17 0.457 11.882 -2.636 103 2HG2 THR 17 3HG2 THR 17 1.346 13.309 -2.115 104 3HG2 THR 17 2HG2 THR 17 -0.169 13.479 -2.976 105 H LEU 18 H LEU 18 2.352 10.688 -2.182 106 HA LEU 18 HA LEU 18 2.119 8.081 -3.572 107 1HB LEU 18 2HB LEU 18 2.113 7.265 -1.131 108 2HB LEU 18 1HB LEU 18 3.668 7.686 -1.768 109 HG LEU 18 HG LEU 18 1.908 9.496 -0.110 110 1HD1 LEU 18 1HD1 LEU 18 4.227 7.647 0.670 111 2HD1 LEU 18 3HD1 LEU 18 3.449 8.779 1.764 112 3HD1 LEU 18 2HD1 LEU 18 2.544 7.434 1.098 113 1HD2 LEU 18 3HD2 LEU 18 3.905 10.665 -1.420 114 2HD2 LEU 18 2HD2 LEU 18 4.126 10.693 0.308 115 3HD2 LEU 18 1HD2 LEU 18 4.964 9.512 -0.668 116 H SER 19 H SER 19 0.301 7.009 -3.565 117 HA SER 19 HA SER 19 -2.006 8.036 -1.953 118 1HB SER 19 2HB SER 19 -3.451 7.316 -3.922 119 2HB SER 19 1HB SER 19 -2.410 8.696 -4.274 120 HG SER 19 HG SER 19 -1.084 6.334 -4.849 121 H GLY 20 H GLY 20 0.057 5.495 -2.334 122 1HA GLY 20 2HA GLY 20 -1.870 3.404 -2.123 123 2HA GLY 20 1HA GLY 20 -0.120 3.219 -2.114 124 H THR 21 H THR 21 -0.842 1.734 -0.197 125 HA THR 21 HA THR 21 -0.387 3.179 2.227 126 HB THR 21 HB THR 21 -2.673 1.217 1.929 127 HG1 THR 21 HG1 THR 21 -2.547 3.882 1.454 128 1HG2 THR 21 2HG2 THR 21 -1.856 1.316 4.309 129 2HG2 THR 21 1HG2 THR 21 -2.166 3.050 4.304 130 3HG2 THR 21 3HG2 THR 21 -3.488 1.918 4.117 131 H LEU 22 H LEU 22 0.473 1.974 3.566 132 HA LEU 22 HA LEU 22 1.647 -0.616 2.727 133 1HB LEU 22 2HB LEU 22 3.261 0.955 3.236 134 2HB LEU 22 1HB LEU 22 2.559 1.450 4.764 135 HG LEU 22 HG LEU 22 3.202 -1.437 4.862 136 1HD1 LEU 22 1HD1 LEU 22 5.486 0.334 3.948 137 2HD1 LEU 22 3HD1 LEU 22 5.640 -1.341 4.444 138 3HD1 LEU 22 2HD1 LEU 22 4.765 -0.935 2.977 139 1HD2 LEU 22 3HD2 LEU 22 3.153 0.190 6.776 140 2HD2 LEU 22 2HD2 LEU 22 4.661 -0.718 6.711 141 3HD2 LEU 22 1HD2 LEU 22 4.610 0.940 6.149 142 H TRP 23 H TRP 23 1.443 -2.280 3.734 143 HA TRP 23 HA TRP 23 -0.397 -2.503 6.065 144 1HB TRP 23 2HB TRP 23 -0.009 -4.233 3.585 145 2HB TRP 23 1HB TRP 23 -0.716 -4.941 5.042 146 HD1 TRP 23 HD1 TRP 23 -1.636 -2.527 2.141 147 HE1 TRP 23 HE1 TRP 23 -3.964 -1.737 2.611 148 HE3 TRP 23 HE3 TRP 23 -2.269 -4.444 6.760 149 HZ2 TRP 23 HZ2 TRP 23 -5.948 -1.834 4.677 150 HZ3 TRP 23 HZ3 TRP 23 -4.378 -4.049 7.988 151 HH2 TRP 23 HH2 TRP 23 -6.213 -2.751 6.942 152 H LEU 24 H LEU 24 0.359 -3.293 7.773 153 HA LEU 24 HA LEU 24 3.139 -4.204 7.985 154 1HB LEU 24 2HB LEU 24 1.248 -4.051 10.357 155 2HB LEU 24 1HB LEU 24 2.959 -3.706 10.286 156 HG LEU 24 HG LEU 24 0.821 -1.999 8.999 157 1HD1 LEU 24 2HD1 LEU 24 2.427 -1.540 11.559 158 2HD1 LEU 24 1HD1 LEU 24 1.339 -0.367 10.839 159 3HD1 LEU 24 3HD1 LEU 24 0.704 -1.870 11.479 160 1HD2 LEU 24 1HD2 LEU 24 3.809 -1.504 9.399 161 2HD2 LEU 24 3HD2 LEU 24 3.027 -1.844 7.864 162 3HD2 LEU 24 2HD2 LEU 24 2.675 -0.353 8.722 163 H TYR 25 H TYR 25 0.141 -5.358 7.717 164 HA TYR 25 HA TYR 25 0.102 -7.797 9.213 165 1HB TYR 25 2HB TYR 25 -1.120 -7.162 6.474 166 2HB TYR 25 1HB TYR 25 -1.435 -8.627 7.246 167 HD1 TYR 25 HD1 TYR 25 -1.440 -6.539 10.056 168 HD2 TYR 25 HD2 TYR 25 -3.746 -7.482 6.597 169 HE1 TYR 25 HE1 TYR 25 -3.466 -5.793 11.189 170 HE2 TYR 25 HE2 TYR 25 -5.773 -6.730 7.742 171 HH TYR 25 HH TYR 25 -6.077 -6.368 10.951 172 HA PRO 26 HA PRO 26 3.400 -9.761 7.763 173 1HB PRO 26 2HB PRO 26 2.874 -12.478 7.788 174 2HB PRO 26 1HB PRO 26 2.913 -11.519 9.270 175 1HG PRO 26 2HG PRO 26 0.461 -12.242 7.566 176 2HG PRO 26 1HG PRO 26 0.662 -12.442 9.307 177 1HD PRO 26 2HD PRO 26 -0.616 -10.248 8.345 178 2HD PRO 26 1HD PRO 26 0.487 -10.079 9.730 179 H SER 27 H SER 27 0.771 -10.195 5.872 180 HA SER 27 HA SER 27 2.435 -11.021 3.499 181 1HB SER 27 2HB SER 27 0.238 -11.760 2.511 182 2HB SER 27 1HB SER 27 0.677 -12.665 3.967 183 HG SER 27 HG SER 27 -1.404 -10.919 3.610 184 H GLY 28 H GLY 28 1.374 -8.371 4.840 185 1HA GLY 28 2HA GLY 28 1.185 -6.199 3.954 186 2HA GLY 28 1HA GLY 28 1.470 -6.932 2.381 187 H CYS 29 H CYS 29 0.097 -6.697 1.089 188 HA CYS 29 HA CYS 29 -2.252 -5.446 1.285 189 1HB CYS 29 2HB CYS 29 -0.915 -6.322 -0.816 190 2HB CYS 29 1HB CYS 29 -2.133 -7.579 -0.787 191 HA PRO 30 HA PRO 30 -4.814 -8.699 3.102 192 1HB PRO 30 2HB PRO 30 -6.836 -7.065 3.970 193 2HB PRO 30 1HB PRO 30 -5.303 -7.266 4.823 194 1HG PRO 30 2HG PRO 30 -6.171 -4.936 3.091 195 2HG PRO 30 1HG PRO 30 -5.127 -4.968 4.497 196 1HD PRO 30 2HD PRO 30 -4.325 -4.939 1.798 197 2HD PRO 30 1HD PRO 30 -3.280 -5.273 3.205 198 H SER 31 H SER 31 -6.928 -9.371 2.779 199 HA SER 31 HA SER 31 -7.631 -9.405 0.046 200 1HB SER 31 2HB SER 31 -9.122 -10.733 2.442 201 2HB SER 31 1HB SER 31 -9.291 -11.244 0.757 202 HG SER 31 HG SER 31 -7.620 -12.445 1.175 203 H GLY 32 H GLY 32 -8.230 -7.680 -0.477 204 1HA GLY 32 2HA GLY 32 -10.696 -6.702 -0.879 205 2HA GLY 32 1HA GLY 32 -10.356 -6.071 0.748 206 H TRP 33 H TRP 33 -7.345 -6.466 -0.658 207 HA TRP 33 HA TRP 33 -7.334 -3.774 -1.796 208 1HB TRP 33 2HB TRP 33 -5.401 -5.359 0.033 209 2HB TRP 33 1HB TRP 33 -4.837 -3.967 -0.853 210 HD1 TRP 33 HD1 TRP 33 -7.989 -4.587 1.469 211 HE1 TRP 33 HE1 TRP 33 -8.171 -2.451 2.770 212 HE3 TRP 33 HE3 TRP 33 -4.052 -2.104 -0.378 213 HZ2 TRP 33 HZ2 TRP 33 -6.789 0.131 3.066 214 HZ3 TRP 33 HZ3 TRP 33 -3.482 0.131 0.340 215 HH2 TRP 33 HH2 TRP 33 -4.814 1.281 2.047 216 H HIS 34 H HIS 34 -4.857 -4.159 -2.957 217 HA HIS 34 HA HIS 34 -5.327 -6.478 -4.647 218 1HB HIS 34 2HB HIS 34 -4.804 -3.640 -5.550 219 2HB HIS 34 1HB HIS 34 -4.705 -4.992 -6.677 220 HD1 HIS 34 HD1 HIS 34 -7.384 -6.097 -4.814 221 HD2 HIS 34 HD2 HIS 34 -7.010 -2.850 -7.255 222 HE1 HIS 34 HE1 HIS 34 -9.662 -5.474 -5.498 223 H ASN 35 H ASN 35 -2.990 -4.122 -4.809 224 HA ASN 35 HA ASN 35 -0.629 -4.727 -3.853 225 1HB ASN 35 2HB ASN 35 0.590 -6.266 -5.228 226 2HB ASN 35 1HB ASN 35 -0.834 -7.105 -4.656 227 1HD2 ASN 35 2HD2 ASN 35 -2.167 -7.456 -7.945 228 2HD2 ASN 35 1HD2 ASN 35 -2.487 -7.606 -6.277 229 H CYS 36 H CYS 36 1.090 -3.695 -4.769 230 HA CYS 36 HA CYS 36 0.870 -2.537 -7.473 231 1HB CYS 36 2HB CYS 36 0.975 -0.265 -6.775 232 2HB CYS 36 1HB CYS 36 -0.370 -0.981 -5.930 233 H LYS 37 H LYS 37 2.602 -2.297 -4.432 234 HA LYS 37 HA LYS 37 5.177 -2.003 -5.757 235 1HB LYS 37 2HB LYS 37 4.265 -2.023 -2.886 236 2HB LYS 37 1HB LYS 37 5.941 -1.913 -3.191 237 1HG LYS 37 2HG LYS 37 3.974 0.144 -4.222 238 2HG LYS 37 1HG LYS 37 4.860 0.325 -2.740 239 1HD LYS 37 2HD LYS 37 6.139 1.567 -4.182 240 2HD LYS 37 1HD LYS 37 7.015 0.085 -3.989 241 1HE LYS 37 2HE LYS 37 6.748 -0.557 -6.145 242 2HE LYS 37 1HE LYS 37 5.130 0.093 -6.285 243 1HZ LYS 37 1HZ LYS 37 6.958 2.274 -5.997 244 2HZ LYS 37 3HZ LYS 37 7.479 1.190 -7.230 245 3HZ LYS 37 2HZ LYS 37 5.980 1.847 -7.305 246 H ALA 38 H ALA 38 5.087 -4.017 -6.737 247 HA ALA 38 HA ALA 38 5.267 -6.460 -5.133 248 1HB ALA 38 1HB ALA 38 4.424 -6.500 -7.509 249 2HB ALA 38 3HB ALA 38 6.006 -5.961 -8.065 250 3HB ALA 38 2HB ALA 38 5.830 -7.538 -7.320 251 H HIS 39 H HIS 39 7.260 -3.984 -5.256 252 HA HIS 39 HA HIS 39 9.765 -5.611 -5.288 253 1HB HIS 39 2HB HIS 39 9.336 -2.629 -5.782 254 2HB HIS 39 1HB HIS 39 10.924 -3.341 -5.556 255 HD1 HIS 39 HD1 HIS 39 11.171 -5.572 -7.278 256 HD2 HIS 39 HD2 HIS 39 8.618 -2.592 -8.439 257 HE1 HIS 39 HE1 HIS 39 10.845 -5.832 -9.707 258 H GLY 40 H GLY 40 8.498 -2.796 -3.438 259 1HA GLY 40 2HA GLY 40 9.768 -3.991 -1.053 260 2HA GLY 40 1HA GLY 40 10.178 -2.333 -1.517 261 HA PRO 41 HA PRO 41 10.312 -1.229 0.229 262 1HB PRO 41 2HB PRO 41 9.948 -0.387 2.753 263 2HB PRO 41 1HB PRO 41 9.133 0.444 1.422 264 1HG PRO 41 2HG PRO 41 7.963 -1.776 3.202 265 2HG PRO 41 1HG PRO 41 7.313 -0.172 2.848 266 1HD PRO 41 2HD PRO 41 6.540 -2.386 1.372 267 2HD PRO 41 1HD PRO 41 6.666 -0.775 0.635 268 H THR 42 H THR 42 11.693 -1.612 2.399 269 HA THR 42 HA THR 42 11.973 -4.519 2.588 270 HB THR 42 HB THR 42 14.180 -3.630 3.767 271 HG1 THR 42 HG1 THR 42 14.018 -1.551 4.117 272 1HG2 THR 42 2HG2 THR 42 13.511 -2.526 0.955 273 2HG2 THR 42 1HG2 THR 42 15.125 -2.830 1.580 274 3HG2 THR 42 3HG2 THR 42 14.054 -4.174 1.225 275 H ILE 43 H ILE 43 10.091 -2.445 4.078 276 HA ILE 43 HA ILE 43 10.027 -3.949 6.617 277 HB ILE 43 HB ILE 43 9.737 -1.654 7.833 278 1HG1 ILE 43 2HG1 ILE 43 11.162 -0.623 5.328 279 2HG1 ILE 43 1HG1 ILE 43 9.488 -0.281 5.709 280 1HG2 ILE 43 3HG2 ILE 43 11.761 -3.085 8.097 281 2HG2 ILE 43 2HG2 ILE 43 12.476 -2.365 6.669 282 3HG2 ILE 43 1HG2 ILE 43 12.218 -1.400 8.109 283 1HD1 ILE 43 3HD1 ILE 43 10.178 0.846 7.815 284 2HD1 ILE 43 2HD1 ILE 43 11.868 0.548 7.433 285 3HD1 ILE 43 1HD1 ILE 43 10.910 1.600 6.409 286 H GLY 44 H GLY 44 8.036 -4.807 6.279 287 1HA GLY 44 2HA GLY 44 5.629 -4.755 6.415 288 2HA GLY 44 1HA GLY 44 5.685 -2.989 6.270 289 H TRP 45 H TRP 45 3.888 -4.285 4.611 290 HA TRP 45 HA TRP 45 5.284 -4.474 1.958 291 1HB TRP 45 2HB TRP 45 2.492 -5.238 2.613 292 2HB TRP 45 1HB TRP 45 3.346 -5.654 1.154 293 HD1 TRP 45 HD1 TRP 45 3.690 -6.578 5.034 294 HE1 TRP 45 HE1 TRP 45 4.304 -9.044 4.987 295 HE3 TRP 45 HE3 TRP 45 4.052 -7.393 0.061 296 HZ2 TRP 45 HZ2 TRP 45 4.872 -11.132 3.190 297 HZ3 TRP 45 HZ3 TRP 45 4.637 -9.634 -0.811 298 HH2 TRP 45 HH2 TRP 45 5.051 -11.496 0.749 299 H CYS 46 H CYS 46 4.424 -3.280 0.166 300 HA CYS 46 HA CYS 46 2.607 -1.032 0.973 301 1HB CYS 46 2HB CYS 46 4.981 -1.264 -0.796 302 2HB CYS 46 1HB CYS 46 3.743 -0.157 -1.279 303 H CYS 47 H CYS 47 0.709 -0.899 0.033 304 HA CYS 47 HA CYS 47 0.233 -2.064 -2.596 305 1HB CYS 47 2HB CYS 47 -0.146 -3.874 -0.753 306 2HB CYS 47 1HB CYS 47 -1.498 -2.908 -0.219 307 H LYS 48 H LYS 48 -2.459 -2.051 -2.663 308 HA LYS 48 HA LYS 48 -3.413 0.560 -1.745 309 1HB LYS 48 2HB LYS 48 -3.926 1.320 -4.058 310 2HB LYS 48 1HB LYS 48 -2.200 1.068 -3.918 311 1HG LYS 48 2HG LYS 48 -2.484 -1.193 -5.027 312 2HG LYS 48 1HG LYS 48 -4.200 -0.847 -5.214 313 1HD LYS 48 2HD LYS 48 -3.658 1.200 -6.518 314 2HD LYS 48 1HD LYS 48 -1.934 0.864 -6.350 315 1HE LYS 48 2HE LYS 48 -2.278 -1.302 -7.601 316 2HE LYS 48 1HE LYS 48 -3.991 -0.930 -7.760 317 1HZ LYS 48 1HZ LYS 48 -2.462 1.290 -8.683 318 2HZ LYS 48 3HZ LYS 48 -1.903 -0.092 -9.459 319 3HZ LYS 48 2HZ LYS 48 -3.543 0.314 -9.562 320 H GLN 49 H GLN 49 -5.807 0.543 -2.171 321 HA GLN 49 HA GLN 49 -6.838 -1.922 -1.556 322 1HB GLN 49 2HB GLN 49 -7.441 0.780 -1.221 323 2HB GLN 49 1HB GLN 49 -8.553 0.326 -2.513 324 1HG GLN 49 2HG GLN 49 -9.171 -1.568 -1.319 325 2HG GLN 49 1HG GLN 49 -8.089 -1.181 0.011 326 1HE2 GLN 49 2HE2 GLN 49 -11.530 0.068 0.886 327 2HE2 GLN 49 1HE2 GLN 49 -10.989 -1.443 0.321 No H/Q in entry = 327 Start of MODEL 5 Raw file had 333 H/Q atoms Start of MODEL 5 1 1H GLY 1 1H GLY 1 -3.044 5.065 8.902 2 2H GLY 1 3H GLY 1 -4.199 3.837 8.708 3 3H GLY 1 2H GLY 1 -3.264 3.907 10.128 4 1HA GLY 1 2HA GLY 1 -1.663 2.670 9.190 5 2HA GLY 1 1HA GLY 1 -2.639 2.586 7.703 6 H VAL 2 H VAL 2 -0.016 2.802 7.121 7 HA VAL 2 HA VAL 2 0.612 5.703 6.880 8 HB VAL 2 HB VAL 2 2.364 3.385 6.017 9 1HG1 VAL 2 3HG1 VAL 2 3.054 6.227 6.868 10 2HG1 VAL 2 2HG1 VAL 2 4.217 4.994 6.427 11 3HG1 VAL 2 1HG1 VAL 2 3.088 5.585 5.229 12 1HG2 VAL 2 1HG2 VAL 2 2.295 4.599 8.820 13 2HG2 VAL 2 3HG2 VAL 2 1.832 2.954 8.415 14 3HG2 VAL 2 2HG2 VAL 2 3.495 3.460 8.239 15 H SER 3 H SER 3 0.809 6.646 4.807 16 HA SER 3 HA SER 3 -0.619 5.253 2.675 17 1HB SER 3 2HB SER 3 0.889 7.899 2.280 18 2HB SER 3 1HB SER 3 -0.619 7.371 1.534 19 HG SER 3 HG SER 3 -0.555 8.898 3.532 20 H CYS 4 H CYS 4 0.491 5.090 0.491 21 HA CYS 4 HA CYS 4 3.448 4.873 0.586 22 1HB CYS 4 2HB CYS 4 2.726 2.584 1.132 23 2HB CYS 4 1HB CYS 4 1.608 2.575 -0.216 24 H LEU 5 H LEU 5 4.278 4.370 -1.709 25 HA LEU 5 HA LEU 5 2.511 5.668 -3.723 26 1HB LEU 5 2HB LEU 5 4.231 7.259 -3.344 27 2HB LEU 5 1HB LEU 5 5.411 6.032 -2.937 28 HG LEU 5 HG LEU 5 5.528 5.329 -5.258 29 1HD1 LEU 5 3HD1 LEU 5 3.235 6.023 -6.005 30 2HD1 LEU 5 2HD1 LEU 5 3.671 7.705 -5.813 31 3HD1 LEU 5 1HD1 LEU 5 4.441 6.729 -7.051 32 1HD2 LEU 5 1HD2 LEU 5 7.093 7.077 -4.502 33 2HD2 LEU 5 3HD2 LEU 5 6.656 7.350 -6.179 34 3HD2 LEU 5 2HD2 LEU 5 5.920 8.323 -4.914 35 H CYS 6 H CYS 6 2.138 4.410 -5.501 36 HA CYS 6 HA CYS 6 3.577 1.827 -5.665 37 1HB CYS 6 2HB CYS 6 1.187 2.803 -7.173 38 2HB CYS 6 1HB CYS 6 1.864 1.212 -7.236 39 H ASP 7 H ASP 7 4.557 1.127 -7.658 40 HA ASP 7 HA ASP 7 5.970 3.140 -9.094 41 1HB ASP 7 2HB ASP 7 5.433 0.219 -9.807 42 2HB ASP 7 1HB ASP 7 6.626 1.242 -10.595 43 H SER 8 H SER 8 2.876 2.043 -9.512 44 HA SER 8 HA SER 8 2.584 2.817 -12.347 45 1HB SER 8 2HB SER 8 0.290 2.146 -10.462 46 2HB SER 8 1HB SER 8 0.383 1.898 -12.210 47 HG SER 8 HG SER 8 1.273 0.019 -11.770 48 H ASP 9 H ASP 9 2.814 4.506 -9.567 49 HA ASP 9 HA ASP 9 0.760 6.523 -10.286 50 1HB ASP 9 2HB ASP 9 2.418 6.230 -7.786 51 2HB ASP 9 1HB ASP 9 1.069 7.323 -7.961 52 H GLY 10 H GLY 10 1.418 8.529 -11.022 53 1HA GLY 10 2HA GLY 10 4.048 9.589 -10.502 54 2HA GLY 10 1HA GLY 10 3.783 9.098 -12.184 55 HA PRO 11 HA PRO 11 0.614 12.529 -11.650 56 1HB PRO 11 2HB PRO 11 -0.235 13.447 -9.286 57 2HB PRO 11 1HB PRO 11 -0.696 11.815 -9.798 58 1HG PRO 11 2HG PRO 11 1.687 12.618 -8.028 59 2HG PRO 11 1HG PRO 11 0.428 11.441 -7.638 60 1HD PRO 11 2HD PRO 11 2.843 10.668 -8.765 61 2HD PRO 11 1HD PRO 11 1.334 9.810 -9.154 62 H SER 12 H SER 12 1.089 14.667 -12.170 63 HA SER 12 HA SER 12 3.633 15.720 -11.143 64 1HB SER 12 2HB SER 12 3.084 17.489 -12.884 65 2HB SER 12 1HB SER 12 3.341 15.807 -13.425 66 HG SER 12 HG SER 12 0.870 17.053 -12.753 67 H VAL 13 H VAL 13 3.214 16.226 -9.255 68 HA VAL 13 HA VAL 13 1.907 18.783 -8.610 69 HB VAL 13 HB VAL 13 0.071 17.079 -8.350 70 1HG1 VAL 13 2HG1 VAL 13 1.471 15.096 -7.883 71 2HG1 VAL 13 1HG1 VAL 13 1.909 15.729 -6.311 72 3HG1 VAL 13 3HG1 VAL 13 0.250 15.278 -6.642 73 1HG2 VAL 13 1HG2 VAL 13 0.012 19.001 -6.750 74 2HG2 VAL 13 3HG2 VAL 13 -0.643 17.537 -6.046 75 3HG2 VAL 13 2HG2 VAL 13 0.950 18.067 -5.586 76 H ARG 14 H ARG 14 2.336 19.202 -6.143 77 HA ARG 14 HA ARG 14 4.908 18.028 -5.224 78 1HB ARG 14 2HB ARG 14 4.203 21.045 -5.311 79 2HB ARG 14 1HB ARG 14 5.704 20.382 -4.689 80 1HG ARG 14 2HG ARG 14 6.497 19.770 -6.862 81 2HG ARG 14 1HG ARG 14 4.909 19.794 -7.573 82 1HD ARG 14 2HD ARG 14 6.062 21.730 -8.406 83 2HD ARG 14 1HD ARG 14 4.834 22.300 -7.290 84 HE ARG 14 HE ARG 14 6.956 22.207 -5.608 85 1HH1 ARG 14 1HH2 ARG 14 8.735 21.990 -7.900 86 2HH1 ARG 14 2HH2 ARG 14 9.170 23.611 -8.278 87 1HH2 ARG 14 2HH1 ARG 14 6.398 24.812 -6.384 88 2HH2 ARG 14 1HH1 ARG 14 7.724 25.364 -7.333 89 H GLY 15 H GLY 15 5.076 18.069 -2.924 90 1HA GLY 15 2HA GLY 15 4.169 18.735 -0.720 91 2HA GLY 15 1HA GLY 15 2.577 18.879 -1.466 92 H ASN 16 H ASN 16 2.966 16.424 -2.976 93 HA ASN 16 HA ASN 16 3.264 14.250 -1.085 94 1HB ASN 16 2HB ASN 16 0.953 14.791 -0.465 95 2HB ASN 16 1HB ASN 16 0.491 14.970 -2.151 96 1HD2 ASN 16 2HD2 ASN 16 0.451 11.250 -0.664 97 2HD2 ASN 16 1HD2 ASN 16 1.047 12.516 0.309 98 H THR 17 H THR 17 3.180 12.284 -2.056 99 HA THR 17 HA THR 17 2.653 12.003 -4.878 100 HB THR 17 HB THR 17 5.509 11.412 -3.889 101 HG1 THR 17 HG1 THR 17 4.283 13.759 -4.879 102 1HG2 THR 17 1HG2 THR 17 4.276 11.890 -6.666 103 2HG2 THR 17 3HG2 THR 17 5.945 11.419 -6.361 104 3HG2 THR 17 2HG2 THR 17 4.636 10.291 -6.033 105 H LEU 18 H LEU 18 1.640 10.967 -2.627 106 HA LEU 18 HA LEU 18 1.934 8.080 -3.169 107 1HB LEU 18 2HB LEU 18 2.310 7.411 -0.878 108 2HB LEU 18 1HB LEU 18 3.635 8.375 -1.453 109 HG LEU 18 HG LEU 18 1.418 9.416 0.309 110 1HD1 LEU 18 3HD1 LEU 18 2.752 7.514 1.369 111 2HD1 LEU 18 2HD1 LEU 18 4.228 8.367 1.011 112 3HD1 LEU 18 1HD1 LEU 18 3.099 9.033 2.172 113 1HD2 LEU 18 3HD2 LEU 18 4.263 10.399 -0.287 114 2HD2 LEU 18 2HD2 LEU 18 2.788 11.131 -0.877 115 3HD2 LEU 18 1HD2 LEU 18 3.152 11.177 0.829 116 H SER 19 H SER 19 0.051 7.227 -3.289 117 HA SER 19 HA SER 19 -2.241 8.248 -1.656 118 1HB SER 19 2HB SER 19 -2.458 9.196 -3.937 119 2HB SER 19 1HB SER 19 -2.273 7.593 -4.657 120 HG SER 19 HG SER 19 -4.180 7.123 -3.088 121 H GLY 20 H GLY 20 -0.310 5.708 -2.126 122 1HA GLY 20 2HA GLY 20 -2.313 3.652 -2.108 123 2HA GLY 20 1HA GLY 20 -0.561 3.384 -2.220 124 H THR 21 H THR 21 -1.010 1.808 -0.230 125 HA THR 21 HA THR 21 -0.565 3.339 2.141 126 HB THR 21 HB THR 21 -2.852 1.319 1.852 127 HG1 THR 21 HG1 THR 21 -2.709 4.025 1.511 128 1HG2 THR 21 2HG2 THR 21 -1.896 1.397 4.238 129 2HG2 THR 21 1HG2 THR 21 -2.237 3.125 4.237 130 3HG2 THR 21 3HG2 THR 21 -3.547 1.969 4.125 131 H LEU 22 H LEU 22 0.140 2.058 3.644 132 HA LEU 22 HA LEU 22 1.479 -0.433 2.671 133 1HB LEU 22 2HB LEU 22 3.024 1.215 3.092 134 2HB LEU 22 1HB LEU 22 2.404 1.657 4.663 135 HG LEU 22 HG LEU 22 3.217 -1.194 4.647 136 1HD1 LEU 22 3HD1 LEU 22 5.331 0.757 3.631 137 2HD1 LEU 22 2HD1 LEU 22 5.618 -0.923 4.053 138 3HD1 LEU 22 1HD1 LEU 22 4.618 -0.521 2.665 139 1HD2 LEU 22 1HD2 LEU 22 3.199 0.358 6.616 140 2HD2 LEU 22 3HD2 LEU 22 4.741 -0.463 6.424 141 3HD2 LEU 22 2HD2 LEU 22 4.570 1.213 5.932 142 H TRP 23 H TRP 23 1.415 -2.105 3.761 143 HA TRP 23 HA TRP 23 -0.412 -2.373 6.094 144 1HB TRP 23 2HB TRP 23 0.076 -4.111 3.620 145 2HB TRP 23 1HB TRP 23 -0.641 -4.835 5.057 146 HD1 TRP 23 HD1 TRP 23 -1.585 -2.465 2.116 147 HE1 TRP 23 HE1 TRP 23 -3.942 -1.729 2.562 148 HE3 TRP 23 HE3 TRP 23 -2.218 -4.319 6.762 149 HZ2 TRP 23 HZ2 TRP 23 -5.937 -1.833 4.603 150 HZ3 TRP 23 HZ3 TRP 23 -4.357 -3.919 7.959 151 HH2 TRP 23 HH2 TRP 23 -6.197 -2.707 6.886 152 H LEU 24 H LEU 24 0.447 -3.142 7.837 153 HA LEU 24 HA LEU 24 3.309 -3.791 7.913 154 1HB LEU 24 2HB LEU 24 1.514 -3.889 10.342 155 2HB LEU 24 1HB LEU 24 3.192 -3.419 10.219 156 HG LEU 24 HG LEU 24 0.862 -1.847 9.137 157 1HD1 LEU 24 3HD1 LEU 24 2.699 -1.344 11.535 158 2HD1 LEU 24 2HD1 LEU 24 1.487 -0.210 10.973 159 3HD1 LEU 24 1HD1 LEU 24 0.997 -1.766 11.619 160 1HD2 LEU 24 1HD2 LEU 24 3.833 -1.143 9.234 161 2HD2 LEU 24 3HD2 LEU 24 2.910 -1.492 7.784 162 3HD2 LEU 24 2HD2 LEU 24 2.568 -0.048 8.710 163 H TYR 25 H TYR 25 0.436 -5.189 7.691 164 HA TYR 25 HA TYR 25 0.558 -7.672 9.066 165 1HB TYR 25 2HB TYR 25 -0.670 -7.013 6.358 166 2HB TYR 25 1HB TYR 25 -1.058 -8.446 7.187 167 HD1 TYR 25 HD1 TYR 25 -0.730 -5.872 9.697 168 HD2 TYR 25 HD2 TYR 25 -3.362 -7.538 6.780 169 HE1 TYR 25 HE1 TYR 25 -2.643 -4.915 10.847 170 HE2 TYR 25 HE2 TYR 25 -5.266 -6.581 7.938 171 HH TYR 25 HH TYR 25 -5.883 -5.648 10.098 172 HA PRO 26 HA PRO 26 4.008 -9.291 7.461 173 1HB PRO 26 2HB PRO 26 3.751 -12.038 7.601 174 2HB PRO 26 1HB PRO 26 3.793 -11.030 9.051 175 1HG PRO 26 2HG PRO 26 1.314 -12.021 7.529 176 2HG PRO 26 1HG PRO 26 1.643 -12.170 9.260 177 1HD PRO 26 2HD PRO 26 0.107 -10.117 8.361 178 2HD PRO 26 1HD PRO 26 1.299 -9.813 9.645 179 H SER 27 H SER 27 1.325 -9.952 5.733 180 HA SER 27 HA SER 27 2.902 -10.768 3.306 181 1HB SER 27 2HB SER 27 0.698 -11.641 2.486 182 2HB SER 27 1HB SER 27 1.306 -12.487 3.920 183 HG SER 27 HG SER 27 -0.918 -10.901 3.713 184 H GLY 28 H GLY 28 1.715 -8.111 4.581 185 1HA GLY 28 2HA GLY 28 1.356 -6.021 3.616 186 2HA GLY 28 1HA GLY 28 1.627 -6.791 2.055 187 H CYS 29 H CYS 29 0.175 -6.658 0.816 188 HA CYS 29 HA CYS 29 -2.199 -5.480 1.091 189 1HB CYS 29 2HB CYS 29 -0.981 -6.492 -1.030 190 2HB CYS 29 1HB CYS 29 -2.196 -7.740 -0.848 191 HA PRO 30 HA PRO 30 -4.585 -8.667 3.232 192 1HB PRO 30 2HB PRO 30 -6.538 -7.079 4.204 193 2HB PRO 30 1HB PRO 30 -4.919 -7.147 4.907 194 1HG PRO 30 2HG PRO 30 -6.068 -4.974 3.127 195 2HG PRO 30 1HG PRO 30 -4.934 -4.884 4.460 196 1HD PRO 30 2HD PRO 30 -4.313 -4.984 1.693 197 2HD PRO 30 1HD PRO 30 -3.144 -5.152 3.032 198 H SER 31 H SER 31 -6.660 -9.446 2.842 199 HA SER 31 HA SER 31 -7.432 -9.463 0.155 200 1HB SER 31 2HB SER 31 -9.339 -11.043 1.246 201 2HB SER 31 1HB SER 31 -7.675 -11.586 1.518 202 HG SER 31 HG SER 31 -9.041 -9.699 3.163 203 H GLY 32 H GLY 32 -8.387 -7.981 -0.654 204 1HA GLY 32 2HA GLY 32 -10.712 -6.873 -0.788 205 2HA GLY 32 1HA GLY 32 -10.257 -6.221 0.805 206 H TRP 33 H TRP 33 -7.330 -6.587 -0.650 207 HA TRP 33 HA TRP 33 -7.384 -3.949 -1.919 208 1HB TRP 33 2HB TRP 33 -5.350 -5.409 -0.107 209 2HB TRP 33 1HB TRP 33 -4.886 -3.984 -0.979 210 HD1 TRP 33 HD1 TRP 33 -7.969 -4.774 1.409 211 HE1 TRP 33 HE1 TRP 33 -8.175 -2.697 2.796 212 HE3 TRP 33 HE3 TRP 33 -4.134 -2.098 -0.411 213 HZ2 TRP 33 HZ2 TRP 33 -6.881 -0.114 3.178 214 HZ3 TRP 33 HZ3 TRP 33 -3.640 0.116 0.400 215 HH2 TRP 33 HH2 TRP 33 -4.978 1.145 2.190 216 H HIS 34 H HIS 34 -4.892 -4.295 -2.983 217 HA HIS 34 HA HIS 34 -5.194 -6.579 -4.751 218 1HB HIS 34 2HB HIS 34 -4.813 -3.691 -5.543 219 2HB HIS 34 1HB HIS 34 -4.261 -4.941 -6.661 220 HD1 HIS 34 HD1 HIS 34 -6.178 -6.324 -7.778 221 HD2 HIS 34 HD2 HIS 34 -7.587 -3.527 -5.164 222 HE1 HIS 34 HE1 HIS 34 -8.604 -6.191 -8.148 223 H ASN 35 H ASN 35 -2.877 -4.231 -5.130 224 HA ASN 35 HA ASN 35 -0.587 -4.661 -3.898 225 1HB ASN 35 2HB ASN 35 0.730 -6.324 -5.151 226 2HB ASN 35 1HB ASN 35 -0.651 -7.104 -4.395 227 1HD2 ASN 35 2HD2 ASN 35 -2.108 -8.003 -7.515 228 2HD2 ASN 35 1HD2 ASN 35 -2.338 -7.883 -5.824 229 H CYS 36 H CYS 36 1.177 -3.693 -4.863 230 HA CYS 36 HA CYS 36 0.976 -2.877 -7.703 231 1HB CYS 36 2HB CYS 36 0.931 -0.543 -7.242 232 2HB CYS 36 1HB CYS 36 -0.390 -1.261 -6.379 233 H LYS 37 H LYS 37 2.634 -2.428 -4.639 234 HA LYS 37 HA LYS 37 5.213 -2.082 -5.949 235 1HB LYS 37 2HB LYS 37 4.265 -2.126 -3.091 236 2HB LYS 37 1HB LYS 37 5.948 -1.908 -3.394 237 1HG LYS 37 2HG LYS 37 3.665 -0.061 -4.255 238 2HG LYS 37 1HG LYS 37 4.923 0.324 -3.104 239 1HD LYS 37 2HD LYS 37 5.252 0.069 -6.111 240 2HD LYS 37 1HD LYS 37 5.501 1.480 -5.099 241 1HE LYS 37 2HE LYS 37 7.358 0.216 -3.930 242 2HE LYS 37 1HE LYS 37 7.225 -0.989 -5.204 243 1HZ LYS 37 2HZ LYS 37 7.347 1.583 -6.415 244 2HZ LYS 37 1HZ LYS 37 8.660 1.392 -5.351 245 3HZ LYS 37 3HZ LYS 37 8.282 0.325 -6.643 246 H ALA 38 H ALA 38 5.203 -4.178 -6.896 247 HA ALA 38 HA ALA 38 5.336 -6.618 -5.254 248 1HB ALA 38 2HB ALA 38 4.375 -6.683 -7.588 249 2HB ALA 38 1HB ALA 38 5.940 -6.196 -8.235 250 3HB ALA 38 3HB ALA 38 5.767 -7.752 -7.452 251 H HIS 39 H HIS 39 7.025 -4.949 -4.314 252 HA HIS 39 HA HIS 39 9.680 -6.170 -4.736 253 1HB HIS 39 2HB HIS 39 9.095 -3.206 -5.067 254 2HB HIS 39 1HB HIS 39 10.693 -3.749 -4.574 255 HD1 HIS 39 HD1 HIS 39 11.939 -5.217 -6.330 256 HD2 HIS 39 HD2 HIS 39 8.451 -3.657 -7.777 257 HE1 HIS 39 HE1 HIS 39 12.002 -5.498 -8.792 258 H GLY 40 H GLY 40 7.975 -3.629 -2.833 259 1HA GLY 40 2HA GLY 40 8.407 -4.938 -0.371 260 2HA GLY 40 1HA GLY 40 9.693 -3.759 -0.644 261 HA PRO 41 HA PRO 41 10.145 -2.003 0.325 262 1HB PRO 41 2HB PRO 41 10.064 -0.670 2.687 263 2HB PRO 41 1HB PRO 41 9.620 0.118 1.169 264 1HG PRO 41 2HG PRO 41 7.749 -1.216 3.174 265 2HG PRO 41 1HG PRO 41 7.637 0.426 2.535 266 1HD PRO 41 2HD PRO 41 6.208 -1.616 1.361 267 2HD PRO 41 1HD PRO 41 6.927 -0.341 0.359 268 H THR 42 H THR 42 11.716 -2.736 1.854 269 HA THR 42 HA THR 42 11.178 -5.391 2.760 270 HB THR 42 HB THR 42 13.734 -4.939 3.503 271 HG1 THR 42 HG1 THR 42 14.022 -2.853 3.346 272 1HG2 THR 42 2HG2 THR 42 12.922 -4.382 0.579 273 2HG2 THR 42 1HG2 THR 42 14.476 -4.983 1.126 274 3HG2 THR 42 3HG2 THR 42 13.057 -6.010 1.211 275 H ILE 43 H ILE 43 9.626 -3.443 4.183 276 HA ILE 43 HA ILE 43 10.454 -4.200 6.956 277 HB ILE 43 HB ILE 43 9.910 -1.869 7.786 278 1HG1 ILE 43 2HG1 ILE 43 9.892 -1.153 4.816 279 2HG1 ILE 43 1HG1 ILE 43 8.511 -1.073 5.896 280 1HG2 ILE 43 2HG2 ILE 43 12.267 -2.585 7.416 281 2HG2 ILE 43 1HG2 ILE 43 12.198 -2.030 5.757 282 3HG2 ILE 43 3HG2 ILE 43 12.106 -0.880 7.076 283 1HD1 ILE 43 3HD1 ILE 43 9.649 0.656 7.262 284 2HD1 ILE 43 2HD1 ILE 43 11.015 0.633 6.158 285 3HD1 ILE 43 1HD1 ILE 43 9.447 1.160 5.595 286 H GLY 44 H GLY 44 7.960 -2.811 4.946 287 1HA GLY 44 2HA GLY 44 5.827 -4.335 6.269 288 2HA GLY 44 1HA GLY 44 5.648 -2.556 6.195 289 H TRP 45 H TRP 45 3.907 -4.173 4.528 290 HA TRP 45 HA TRP 45 5.280 -4.039 1.860 291 1HB TRP 45 2HB TRP 45 2.553 -5.025 2.431 292 2HB TRP 45 1HB TRP 45 3.434 -5.290 0.958 293 HD1 TRP 45 HD1 TRP 45 3.924 -6.400 4.770 294 HE1 TRP 45 HE1 TRP 45 4.706 -8.792 4.565 295 HE3 TRP 45 HE3 TRP 45 4.198 -6.926 -0.251 296 HZ2 TRP 45 HZ2 TRP 45 5.354 -10.746 2.663 297 HZ3 TRP 45 HZ3 TRP 45 4.911 -9.067 -1.258 298 HH2 TRP 45 HH2 TRP 45 5.502 -10.984 0.196 299 H CYS 46 H CYS 46 4.315 -3.082 0.108 300 HA CYS 46 HA CYS 46 2.537 -0.779 0.764 301 1HB CYS 46 2HB CYS 46 4.797 -1.280 -1.067 302 2HB CYS 46 1HB CYS 46 3.537 -0.272 -1.691 303 H CYS 47 H CYS 47 0.471 -0.903 0.017 304 HA CYS 47 HA CYS 47 -0.111 -2.080 -2.570 305 1HB CYS 47 2HB CYS 47 -0.357 -3.937 -0.682 306 2HB CYS 47 1HB CYS 47 -1.783 -3.048 -0.191 307 H LYS 48 H LYS 48 -2.629 -2.094 -2.784 308 HA LYS 48 HA LYS 48 -3.758 0.417 -1.655 309 1HB LYS 48 2HB LYS 48 -3.537 -0.154 -4.681 310 2HB LYS 48 1HB LYS 48 -4.351 1.234 -3.976 311 1HG LYS 48 2HG LYS 48 -2.014 1.552 -2.698 312 2HG LYS 48 1HG LYS 48 -1.366 0.604 -4.000 313 1HD LYS 48 2HD LYS 48 -2.836 3.251 -4.233 314 2HD LYS 48 1HD LYS 48 -1.103 3.027 -4.322 315 1HE LYS 48 2HE LYS 48 -1.576 1.476 -6.343 316 2HE LYS 48 1HE LYS 48 -3.184 2.203 -6.359 317 1HZ LYS 48 1HZ LYS 48 -1.087 4.196 -6.081 318 2HZ LYS 48 3HZ LYS 48 -0.843 3.308 -7.405 319 3HZ LYS 48 2HZ LYS 48 -2.287 4.068 -7.277 320 H GLN 49 H GLN 49 -6.102 0.410 -1.903 321 HA GLN 49 HA GLN 49 -7.090 -2.112 -1.495 322 1HB GLN 49 2HB GLN 49 -7.755 0.472 -0.772 323 2HB GLN 49 1HB GLN 49 -8.931 0.181 -2.059 324 1HG GLN 49 2HG GLN 49 -9.210 -2.055 -1.056 325 2HG GLN 49 1HG GLN 49 -8.258 -1.476 0.291 326 1HE2 GLN 49 2HE2 GLN 49 -11.994 -0.965 0.869 327 2HE2 GLN 49 1HE2 GLN 49 -11.232 -2.268 0.077 No H/Q in entry = 327 Start of MODEL 6 Raw file had 333 H/Q atoms Start of MODEL 6 1 1H GLY 1 3H GLY 1 -3.620 4.806 8.151 2 2H GLY 1 2H GLY 1 -4.742 3.585 7.803 3 3H GLY 1 1H GLY 1 -3.997 3.653 9.334 4 1HA GLY 1 2HA GLY 1 -2.310 2.381 8.620 5 2HA GLY 1 1HA GLY 1 -3.069 2.321 7.009 6 H VAL 2 H VAL 2 -0.269 2.577 7.056 7 HA VAL 2 HA VAL 2 0.287 5.484 6.881 8 HB VAL 2 HB VAL 2 2.171 3.322 5.972 9 1HG1 VAL 2 3HG1 VAL 2 2.680 6.061 7.172 10 2HG1 VAL 2 2HG1 VAL 2 3.924 4.925 6.681 11 3HG1 VAL 2 1HG1 VAL 2 2.842 5.600 5.482 12 1HG2 VAL 2 2HG2 VAL 2 1.845 4.159 8.893 13 2HG2 VAL 2 1HG2 VAL 2 1.497 2.563 8.247 14 3HG2 VAL 2 3HG2 VAL 2 3.142 3.146 8.282 15 H SER 3 H SER 3 0.290 6.507 4.939 16 HA SER 3 HA SER 3 -0.708 5.076 2.627 17 1HB SER 3 2HB SER 3 0.486 7.885 2.623 18 2HB SER 3 1HB SER 3 -0.722 7.241 1.513 19 HG SER 3 HG SER 3 -2.059 8.068 2.947 20 H CYS 4 H CYS 4 0.564 5.201 0.561 21 HA CYS 4 HA CYS 4 3.478 5.463 0.720 22 1HB CYS 4 2HB CYS 4 3.121 3.191 1.699 23 2HB CYS 4 1HB CYS 4 2.243 2.698 0.269 24 H LEU 5 H LEU 5 4.460 4.949 -1.559 25 HA LEU 5 HA LEU 5 2.485 5.717 -3.596 26 1HB LEU 5 2HB LEU 5 4.256 6.632 -4.696 27 2HB LEU 5 1HB LEU 5 4.523 7.070 -3.053 28 HG LEU 5 HG LEU 5 6.005 4.790 -3.120 29 1HD1 LEU 5 3HD1 LEU 5 6.179 5.895 -5.980 30 2HD1 LEU 5 2HD1 LEU 5 7.217 4.660 -5.291 31 3HD1 LEU 5 1HD1 LEU 5 5.517 4.340 -5.533 32 1HD2 LEU 5 2HD2 LEU 5 6.828 7.531 -4.157 33 2HD2 LEU 5 1HD2 LEU 5 6.715 7.056 -2.460 34 3HD2 LEU 5 3HD2 LEU 5 7.934 6.321 -3.500 35 H CYS 6 H CYS 6 2.382 4.615 -5.466 36 HA CYS 6 HA CYS 6 3.196 1.770 -5.331 37 1HB CYS 6 2HB CYS 6 1.080 3.266 -6.847 38 2HB CYS 6 1HB CYS 6 1.560 1.674 -7.351 39 H ASP 7 H ASP 7 3.963 0.782 -7.374 40 HA ASP 7 HA ASP 7 6.133 2.267 -8.502 41 1HB ASP 7 2HB ASP 7 4.790 -0.409 -9.117 42 2HB ASP 7 1HB ASP 7 6.049 0.199 -10.188 43 H SER 8 H SER 8 2.904 2.023 -9.316 44 HA SER 8 HA SER 8 3.052 2.905 -12.062 45 1HB SER 8 2HB SER 8 0.754 3.494 -10.102 46 2HB SER 8 1HB SER 8 0.643 3.309 -11.854 47 HG SER 8 HG SER 8 0.591 1.208 -11.585 48 H ASP 9 H ASP 9 3.171 4.338 -8.940 49 HA ASP 9 HA ASP 9 3.024 7.121 -9.883 50 1HB ASP 9 2HB ASP 9 3.746 6.226 -7.044 51 2HB ASP 9 1HB ASP 9 2.937 7.694 -7.537 52 H GLY 10 H GLY 10 4.791 6.407 -11.268 53 1HA GLY 10 2HA GLY 10 7.376 5.670 -10.741 54 2HA GLY 10 1HA GLY 10 7.046 6.975 -11.878 55 HA PRO 11 HA PRO 11 8.018 8.319 -7.355 56 1HB PRO 11 2HB PRO 11 10.504 7.584 -6.498 57 2HB PRO 11 1HB PRO 11 9.139 6.467 -6.457 58 1HG PRO 11 2HG PRO 11 11.261 6.754 -8.670 59 2HG PRO 11 1HG PRO 11 10.779 5.278 -7.825 60 1HD PRO 11 2HD PRO 11 9.659 5.913 -10.238 61 2HD PRO 11 1HD PRO 11 8.666 5.164 -8.967 62 H SER 12 H SER 12 9.741 9.870 -6.321 63 HA SER 12 HA SER 12 11.267 11.372 -8.357 64 1HB SER 12 2HB SER 12 10.146 13.536 -7.594 65 2HB SER 12 1HB SER 12 8.961 12.429 -8.309 66 HG SER 12 HG SER 12 9.211 13.294 -5.744 67 H VAL 13 H VAL 13 12.867 12.815 -7.268 68 HA VAL 13 HA VAL 13 13.686 11.637 -4.703 69 HB VAL 13 HB VAL 13 15.495 13.269 -4.833 70 1HG1 VAL 13 1HG1 VAL 13 15.095 11.499 -7.313 71 2HG1 VAL 13 3HG1 VAL 13 16.660 12.123 -6.822 72 3HG1 VAL 13 2HG1 VAL 13 15.803 11.000 -5.787 73 1HG2 VAL 13 1HG2 VAL 13 14.397 14.005 -7.621 74 2HG2 VAL 13 3HG2 VAL 13 14.517 15.095 -6.254 75 3HG2 VAL 13 2HG2 VAL 13 15.963 14.489 -7.015 76 H ARG 14 H ARG 14 11.853 12.171 -3.776 77 HA ARG 14 HA ARG 14 10.757 13.228 -1.967 78 1HB ARG 14 2HB ARG 14 12.955 14.614 -1.703 79 2HB ARG 14 1HB ARG 14 12.234 15.782 -2.792 80 1HG ARG 14 2HG ARG 14 10.372 16.173 -1.275 81 2HG ARG 14 1HG ARG 14 11.055 14.997 -0.141 82 1HD ARG 14 2HD ARG 14 13.095 16.371 0.059 83 2HD ARG 14 1HD ARG 14 12.513 17.479 -1.178 84 HE ARG 14 HE ARG 14 11.010 18.418 0.388 85 1HH1 ARG 14 1HH2 ARG 14 9.424 16.789 1.710 86 2HH1 ARG 14 2HH2 ARG 14 10.104 16.414 3.246 87 1HH2 ARG 14 2HH1 ARG 14 13.325 17.411 2.107 88 2HH2 ARG 14 1HH1 ARG 14 12.521 16.776 3.488 89 H GLY 15 H GLY 15 9.016 14.927 -1.853 90 1HA GLY 15 2HA GLY 15 7.207 16.122 -2.822 91 2HA GLY 15 1HA GLY 15 8.170 16.269 -4.304 92 H ASN 16 H ASN 16 8.137 13.177 -3.250 93 HA ASN 16 HA ASN 16 6.616 12.200 -5.482 94 1HB ASN 16 2HB ASN 16 7.000 9.946 -4.337 95 2HB ASN 16 1HB ASN 16 8.465 10.886 -4.559 96 1HD2 ASN 16 2HD2 ASN 16 7.374 9.971 -0.841 97 2HD2 ASN 16 1HD2 ASN 16 6.566 9.309 -2.181 98 H THR 17 H THR 17 4.688 11.138 -5.492 99 HA THR 17 HA THR 17 2.745 12.004 -3.458 100 HB THR 17 HB THR 17 2.130 10.566 -6.126 101 HG1 THR 17 HG1 THR 17 3.334 12.968 -5.623 102 1HG2 THR 17 1HG2 THR 17 0.188 11.138 -4.468 103 2HG2 THR 17 3HG2 THR 17 0.672 12.819 -4.616 104 3HG2 THR 17 2HG2 THR 17 0.082 11.949 -6.017 105 H LEU 18 H LEU 18 1.208 10.363 -2.595 106 HA LEU 18 HA LEU 18 2.042 7.556 -2.864 107 1HB LEU 18 2HB LEU 18 2.233 7.316 -0.386 108 2HB LEU 18 1HB LEU 18 3.540 8.199 -1.138 109 HG LEU 18 HG LEU 18 1.144 9.538 0.158 110 1HD1 LEU 18 3HD1 LEU 18 2.349 7.989 1.781 111 2HD1 LEU 18 2HD1 LEU 18 3.861 8.767 1.396 112 3HD1 LEU 18 1HD1 LEU 18 2.604 9.665 2.233 113 1HD2 LEU 18 1HD2 LEU 18 4.036 10.481 -0.292 114 2HD2 LEU 18 3HD2 LEU 18 2.671 11.052 -1.215 115 3HD2 LEU 18 2HD2 LEU 18 2.785 11.435 0.477 116 H SER 19 H SER 19 0.033 7.583 -3.828 117 HA SER 19 HA SER 19 -2.446 7.944 -2.308 118 1HB SER 19 2HB SER 19 -2.095 6.732 -5.086 119 2HB SER 19 1HB SER 19 -3.579 7.398 -4.384 120 HG SER 19 HG SER 19 -1.433 8.699 -5.461 121 H GLY 20 H GLY 20 -0.320 5.489 -2.177 122 1HA GLY 20 2HA GLY 20 -2.283 3.380 -2.067 123 2HA GLY 20 1HA GLY 20 -0.545 3.130 -2.136 124 H THR 21 H THR 21 -1.115 1.686 -0.186 125 HA THR 21 HA THR 21 -0.544 3.164 2.185 126 HB THR 21 HB THR 21 -2.839 1.166 2.093 127 HG1 THR 21 HG1 THR 21 -2.764 3.858 1.512 128 1HG2 THR 21 3HG2 THR 21 -1.776 1.487 4.360 129 2HG2 THR 21 2HG2 THR 21 -2.120 3.209 4.234 130 3HG2 THR 21 1HG2 THR 21 -3.435 2.051 4.302 131 H LEU 22 H LEU 22 0.351 1.965 3.534 132 HA LEU 22 HA LEU 22 1.472 -0.607 2.601 133 1HB LEU 22 2HB LEU 22 3.135 0.969 2.955 134 2HB LEU 22 1HB LEU 22 2.513 1.536 4.495 135 HG LEU 22 HG LEU 22 3.250 -1.375 4.531 136 1HD1 LEU 22 3HD1 LEU 22 5.425 0.682 3.973 137 2HD1 LEU 22 2HD1 LEU 22 5.694 -1.008 4.372 138 3HD1 LEU 22 1HD1 LEU 22 4.917 -0.576 2.858 139 1HD2 LEU 22 2HD2 LEU 22 2.834 0.104 6.527 140 2HD2 LEU 22 1HD2 LEU 22 4.440 -0.616 6.574 141 3HD2 LEU 22 3HD2 LEU 22 4.242 1.055 6.090 142 H TRP 23 H TRP 23 1.434 -2.266 3.697 143 HA TRP 23 HA TRP 23 -0.309 -2.468 6.102 144 1HB TRP 23 2HB TRP 23 0.013 -4.228 3.623 145 2HB TRP 23 1HB TRP 23 -0.710 -4.903 5.087 146 HD1 TRP 23 HD1 TRP 23 -1.536 -2.391 2.194 147 HE1 TRP 23 HE1 TRP 23 -3.830 -1.535 2.685 148 HE3 TRP 23 HE3 TRP 23 -2.289 -4.409 6.787 149 HZ2 TRP 23 HZ2 TRP 23 -5.827 -1.590 4.709 150 HZ3 TRP 23 HZ3 TRP 23 -4.413 -3.914 7.985 151 HH2 TRP 23 HH2 TRP 23 -6.167 -2.553 6.959 152 H LEU 24 H LEU 24 0.523 -3.312 7.792 153 HA LEU 24 HA LEU 24 3.358 -4.062 7.870 154 1HB LEU 24 2HB LEU 24 1.550 -4.117 10.302 155 2HB LEU 24 1HB LEU 24 3.234 -3.671 10.197 156 HG LEU 24 HG LEU 24 0.938 -2.059 9.080 157 1HD1 LEU 24 1HD1 LEU 24 2.708 -1.578 11.531 158 2HD1 LEU 24 3HD1 LEU 24 1.499 -0.449 10.957 159 3HD1 LEU 24 2HD1 LEU 24 1.007 -2.015 11.573 160 1HD2 LEU 24 2HD2 LEU 24 3.030 -1.734 7.802 161 2HD2 LEU 24 1HD2 LEU 24 2.650 -0.280 8.709 162 3HD2 LEU 24 3HD2 LEU 24 3.903 -1.369 9.277 163 H TYR 25 H TYR 25 0.437 -5.369 7.597 164 HA TYR 25 HA TYR 25 0.529 -7.872 8.974 165 1HB TYR 25 2HB TYR 25 -0.756 -7.165 6.291 166 2HB TYR 25 1HB TYR 25 -1.174 -8.574 7.155 167 HD1 TYR 25 HD2 TYR 25 -0.703 -6.071 9.669 168 HD2 TYR 25 HD1 TYR 25 -3.423 -7.533 6.720 169 HE1 TYR 25 HE2 TYR 25 -2.568 -5.052 10.862 170 HE2 TYR 25 HE1 TYR 25 -5.276 -6.512 7.923 171 HH TYR 25 HH TYR 25 -5.825 -5.705 10.118 172 HA PRO 26 HA PRO 26 4.009 -9.290 7.258 173 1HB PRO 26 2HB PRO 26 3.920 -12.058 7.374 174 2HB PRO 26 1HB PRO 26 3.954 -11.055 8.826 175 1HG PRO 26 2HG PRO 26 1.489 -12.174 7.364 176 2HG PRO 26 1HG PRO 26 1.880 -12.339 9.078 177 1HD PRO 26 2HD PRO 26 0.192 -10.356 8.255 178 2HD PRO 26 1HD PRO 26 1.398 -9.996 9.512 179 H SER 27 H SER 27 1.348 -9.984 5.525 180 HA SER 27 HA SER 27 2.935 -10.752 3.092 181 1HB SER 27 2HB SER 27 0.603 -11.591 2.322 182 2HB SER 27 1HB SER 27 1.447 -12.540 3.557 183 HG SER 27 HG SER 27 -0.285 -12.114 4.707 184 H GLY 28 H GLY 28 1.650 -8.192 4.414 185 1HA GLY 28 2HA GLY 28 1.367 -6.075 3.542 186 2HA GLY 28 1HA GLY 28 1.547 -6.779 1.941 187 H CYS 29 H CYS 29 0.064 -6.396 0.794 188 HA CYS 29 HA CYS 29 -2.258 -5.195 1.249 189 1HB CYS 29 2HB CYS 29 -1.109 -6.115 -0.983 190 2HB CYS 29 1HB CYS 29 -2.473 -7.198 -0.902 191 HA PRO 30 HA PRO 30 -4.691 -8.441 3.182 192 1HB PRO 30 2HB PRO 30 -6.645 -6.856 4.239 193 2HB PRO 30 1HB PRO 30 -5.020 -6.945 4.923 194 1HG PRO 30 2HG PRO 30 -6.139 -4.752 3.091 195 2HG PRO 30 1HG PRO 30 -5.101 -4.645 4.495 196 1HD PRO 30 2HD PRO 30 -4.292 -4.682 1.819 197 2HD PRO 30 1HD PRO 30 -3.226 -5.032 3.211 198 H SER 31 H SER 31 -6.842 -9.111 3.095 199 HA SER 31 HA SER 31 -7.740 -9.337 0.456 200 1HB SER 31 2HB SER 31 -9.309 -10.288 2.955 201 2HB SER 31 1HB SER 31 -9.142 -11.159 1.420 202 HG SER 31 HG SER 31 -7.402 -12.024 2.295 203 H GLY 32 H GLY 32 -8.568 -7.831 -0.441 204 1HA GLY 32 2HA GLY 32 -10.880 -6.790 -0.799 205 2HA GLY 32 1HA GLY 32 -10.611 -6.104 0.820 206 H TRP 33 H TRP 33 -7.562 -6.486 -0.538 207 HA TRP 33 HA TRP 33 -7.585 -3.793 -1.691 208 1HB TRP 33 2HB TRP 33 -5.599 -5.303 0.156 209 2HB TRP 33 1HB TRP 33 -5.120 -3.916 -0.778 210 HD1 TRP 33 HD1 TRP 33 -8.270 -4.496 1.558 211 HE1 TRP 33 HE1 TRP 33 -8.403 -2.333 2.831 212 HE3 TRP 33 HE3 TRP 33 -4.255 -2.177 -0.296 213 HZ2 TRP 33 HZ2 TRP 33 -6.920 0.219 3.094 214 HZ3 TRP 33 HZ3 TRP 33 -3.596 0.047 0.387 215 HH2 TRP 33 HH2 TRP 33 -4.893 1.269 2.059 216 H HIS 34 H HIS 34 -4.975 -4.162 -2.719 217 HA HIS 34 HA HIS 34 -5.283 -6.444 -4.479 218 1HB HIS 34 2HB HIS 34 -4.811 -3.545 -5.351 219 2HB HIS 34 1HB HIS 34 -4.723 -4.905 -6.469 220 HD1 HIS 34 HD1 HIS 34 -7.439 -6.013 -4.819 221 HD2 HIS 34 HD2 HIS 34 -6.953 -2.629 -7.025 222 HE1 HIS 34 HE1 HIS 34 -9.695 -5.342 -5.565 223 H ASN 35 H ASN 35 -2.993 -4.421 -5.640 224 HA ASN 35 HA ASN 35 -0.755 -4.758 -4.050 225 1HB ASN 35 2HB ASN 35 0.425 -6.615 -5.449 226 2HB ASN 35 1HB ASN 35 -0.839 -7.167 -4.365 227 1HD2 ASN 35 2HD2 ASN 35 -1.849 -7.330 -8.306 228 2HD2 ASN 35 1HD2 ASN 35 -1.045 -5.908 -7.814 229 H CYS 36 H CYS 36 0.901 -3.611 -4.800 230 HA CYS 36 HA CYS 36 1.059 -2.947 -7.701 231 1HB CYS 36 2HB CYS 36 0.990 -0.581 -7.351 232 2HB CYS 36 1HB CYS 36 -0.440 -1.281 -6.637 233 H LYS 37 H LYS 37 2.523 -2.325 -4.503 234 HA LYS 37 HA LYS 37 5.105 -1.911 -5.786 235 1HB LYS 37 2HB LYS 37 4.197 -1.853 -2.910 236 2HB LYS 37 1HB LYS 37 5.835 -1.587 -3.247 237 1HG LYS 37 2HG LYS 37 3.504 0.174 -4.104 238 2HG LYS 37 1HG LYS 37 4.788 0.623 -3.005 239 1HD LYS 37 2HD LYS 37 5.087 0.231 -5.953 240 2HD LYS 37 1HD LYS 37 5.314 1.709 -5.036 241 1HE LYS 37 2HE LYS 37 7.228 0.719 -3.828 242 2HE LYS 37 1HE LYS 37 7.053 -0.755 -4.777 243 1HZ LYS 37 2HZ LYS 37 7.178 1.363 -6.602 244 2HZ LYS 37 1HZ LYS 37 8.494 1.525 -5.546 245 3HZ LYS 37 3HZ LYS 37 8.152 0.110 -6.443 246 H ALA 38 H ALA 38 4.889 -4.060 -6.634 247 HA ALA 38 HA ALA 38 5.173 -6.414 -4.979 248 1HB ALA 38 2HB ALA 38 5.975 -5.946 -7.872 249 2HB ALA 38 1HB ALA 38 5.842 -7.525 -7.106 250 3HB ALA 38 3HB ALA 38 4.405 -6.536 -7.331 251 H HIS 39 H HIS 39 7.212 -3.989 -5.104 252 HA HIS 39 HA HIS 39 9.688 -5.636 -5.016 253 1HB HIS 39 2HB HIS 39 9.279 -2.670 -5.396 254 2HB HIS 39 1HB HIS 39 10.833 -3.469 -5.281 255 HD1 HIS 39 HD1 HIS 39 10.816 -5.630 -7.211 256 HD2 HIS 39 HD2 HIS 39 8.412 -2.410 -7.970 257 HE1 HIS 39 HE1 HIS 39 10.278 -5.702 -9.614 258 H GLY 40 H GLY 40 7.648 -3.865 -2.875 259 1HA GLY 40 2HA GLY 40 8.821 -4.708 -0.563 260 2HA GLY 40 1HA GLY 40 9.802 -3.312 -1.016 261 HA PRO 41 HA PRO 41 10.166 -1.620 0.214 262 1HB PRO 41 2HB PRO 41 10.057 -0.537 2.719 263 2HB PRO 41 1HB PRO 41 9.454 0.318 1.297 264 1HG PRO 41 2HG PRO 41 7.860 -1.414 3.241 265 2HG PRO 41 1HG PRO 41 7.536 0.256 2.759 266 1HD PRO 41 2HD PRO 41 6.280 -1.815 1.487 267 2HD PRO 41 1HD PRO 41 6.826 -0.412 0.547 268 H THR 42 H THR 42 11.606 -1.908 2.361 269 HA THR 42 HA THR 42 11.632 -4.845 2.770 270 HB THR 42 HB THR 42 13.659 -3.509 1.854 271 HG1 THR 42 HG1 THR 42 14.696 -5.126 2.720 272 1HG2 THR 42 3HG2 THR 42 13.488 -1.513 3.460 273 2HG2 THR 42 2HG2 THR 42 13.891 -2.609 4.772 274 3HG2 THR 42 1HG2 THR 42 15.054 -2.296 3.501 275 H ILE 43 H ILE 43 9.848 -2.851 4.162 276 HA ILE 43 HA ILE 43 10.493 -3.682 6.991 277 HB ILE 43 HB ILE 43 9.046 -1.088 6.218 278 1HG1 ILE 43 2HG1 ILE 43 11.399 -0.978 5.404 279 2HG1 ILE 43 1HG1 ILE 43 11.100 0.149 6.702 280 1HG2 ILE 43 3HG2 ILE 43 10.241 -2.026 8.873 281 2HG2 ILE 43 2HG2 ILE 43 9.521 -0.451 8.593 282 3HG2 ILE 43 1HG2 ILE 43 8.536 -1.897 8.498 283 1HD1 ILE 43 1HD1 ILE 43 12.482 -2.564 7.034 284 2HD1 ILE 43 3HD1 ILE 43 13.279 -1.007 7.007 285 3HD1 ILE 43 2HD1 ILE 43 12.203 -1.410 8.323 286 H GLY 44 H GLY 44 7.828 -2.451 5.054 287 1HA GLY 44 2HA GLY 44 5.986 -4.579 6.059 288 2HA GLY 44 1HA GLY 44 5.469 -2.874 6.038 289 H TRP 45 H TRP 45 3.901 -4.102 4.266 290 HA TRP 45 HA TRP 45 5.370 -4.101 1.629 291 1HB TRP 45 2HB TRP 45 2.595 -5.074 2.140 292 2HB TRP 45 1HB TRP 45 3.522 -5.318 0.691 293 HD1 TRP 45 HD1 TRP 45 3.994 -6.436 4.502 294 HE1 TRP 45 HE1 TRP 45 4.715 -8.849 4.296 295 HE3 TRP 45 HE3 TRP 45 4.156 -6.985 -0.515 296 HZ2 TRP 45 HZ2 TRP 45 5.272 -10.838 2.375 297 HZ3 TRP 45 HZ3 TRP 45 4.789 -9.144 -1.533 298 HH2 TRP 45 HH2 TRP 45 5.351 -11.074 -0.091 299 H CYS 46 H CYS 46 4.570 -2.787 -0.096 300 HA CYS 46 HA CYS 46 2.588 -0.720 0.783 301 1HB CYS 46 2HB CYS 46 4.930 -0.830 -1.067 302 2HB CYS 46 1HB CYS 46 3.695 0.333 -1.431 303 H CYS 47 H CYS 47 0.665 -0.657 -0.120 304 HA CYS 47 HA CYS 47 0.194 -1.857 -2.761 305 1HB CYS 47 2HB CYS 47 0.024 -3.664 -0.978 306 2HB CYS 47 1HB CYS 47 -1.352 -2.802 -0.328 307 H LYS 48 H LYS 48 -2.546 -2.047 -2.686 308 HA LYS 48 HA LYS 48 -3.607 0.559 -1.798 309 1HB LYS 48 2HB LYS 48 -4.348 1.163 -4.140 310 2HB LYS 48 1HB LYS 48 -2.590 1.028 -4.068 311 1HG LYS 48 2HG LYS 48 -2.617 -1.140 -5.187 312 2HG LYS 48 1HG LYS 48 -4.299 -1.410 -4.821 313 1HD LYS 48 2HD LYS 48 -4.526 -0.972 -7.028 314 2HD LYS 48 1HD LYS 48 -4.783 0.624 -6.403 315 1HE LYS 48 2HE LYS 48 -2.178 -0.447 -7.574 316 2HE LYS 48 1HE LYS 48 -3.265 0.688 -8.345 317 1HZ LYS 48 2HZ LYS 48 -2.624 1.696 -5.809 318 2HZ LYS 48 1HZ LYS 48 -1.174 1.258 -6.556 319 3HZ LYS 48 3HZ LYS 48 -2.222 2.353 -7.304 320 H GLN 49 H GLN 49 -6.046 0.567 -2.217 321 HA GLN 49 HA GLN 49 -7.026 -1.927 -1.510 322 1HB GLN 49 2HB GLN 49 -7.620 0.775 -1.047 323 2HB GLN 49 1HB GLN 49 -8.798 0.355 -2.298 324 1HG GLN 49 2HG GLN 49 -9.340 -1.564 -1.154 325 2HG GLN 49 1HG GLN 49 -8.196 -1.209 0.138 326 1HE2 GLN 49 2HE2 GLN 49 -11.746 0.165 0.872 327 2HE2 GLN 49 1HE2 GLN 49 -11.369 -1.250 -0.002 No H/Q in entry = 327 Start of MODEL 7 Raw file had 333 H/Q atoms Start of MODEL 7 1 1H GLY 1 1H GLY 1 -2.131 7.140 8.868 2 2H GLY 1 3H GLY 1 -3.786 6.842 8.662 3 3H GLY 1 2H GLY 1 -2.995 6.313 10.077 4 1HA GLY 1 2HA GLY 1 -2.435 4.381 9.096 5 2HA GLY 1 1HA GLY 1 -3.270 4.927 7.622 6 H VAL 2 H VAL 2 -0.922 3.536 7.090 7 HA VAL 2 HA VAL 2 1.002 5.751 6.501 8 HB VAL 2 HB VAL 2 1.793 2.827 6.736 9 1HG1 VAL 2 2HG1 VAL 2 3.391 5.425 6.901 10 2HG1 VAL 2 1HG1 VAL 2 4.076 3.819 7.046 11 3HG1 VAL 2 3HG1 VAL 2 3.354 4.324 5.533 12 1HG2 VAL 2 3HG2 VAL 2 1.919 4.888 8.986 13 2HG2 VAL 2 2HG2 VAL 2 0.901 3.455 8.976 14 3HG2 VAL 2 1HG2 VAL 2 2.640 3.288 9.044 15 H SER 3 H SER 3 1.679 5.855 4.428 16 HA SER 3 HA SER 3 0.876 3.767 2.541 17 1HB SER 3 2HB SER 3 0.404 6.753 2.427 18 2HB SER 3 1HB SER 3 0.252 5.768 1.004 19 HG SER 3 HG SER 3 -1.622 5.222 1.714 20 H CYS 4 H CYS 4 1.783 4.432 0.351 21 HA CYS 4 HA CYS 4 4.372 5.739 0.417 22 1HB CYS 4 2HB CYS 4 5.321 3.351 -0.496 23 2HB CYS 4 1HB CYS 4 5.459 3.874 1.158 24 H LEU 5 H LEU 5 5.434 5.729 -1.579 25 HA LEU 5 HA LEU 5 3.870 6.321 -3.806 26 1HB LEU 5 2HB LEU 5 6.254 7.034 -2.913 27 2HB LEU 5 1HB LEU 5 6.822 5.625 -3.788 28 HG LEU 5 HG LEU 5 5.114 7.740 -4.940 29 1HD1 LEU 5 1HD1 LEU 5 7.240 8.774 -4.236 30 2HD1 LEU 5 3HD1 LEU 5 8.165 7.521 -5.052 31 3HD1 LEU 5 2HD1 LEU 5 7.218 8.662 -5.985 32 1HD2 LEU 5 1HD2 LEU 5 6.941 5.603 -6.206 33 2HD2 LEU 5 3HD2 LEU 5 5.190 5.642 -6.321 34 3HD2 LEU 5 2HD2 LEU 5 6.153 6.876 -7.088 35 H CYS 6 H CYS 6 2.867 4.913 -5.161 36 HA CYS 6 HA CYS 6 3.839 2.132 -5.280 37 1HB CYS 6 2HB CYS 6 1.312 3.395 -6.365 38 2HB CYS 6 1HB CYS 6 1.696 1.699 -6.519 39 H ASP 7 H ASP 7 3.957 0.959 -7.273 40 HA ASP 7 HA ASP 7 5.755 1.965 -9.110 41 1HB ASP 7 2HB ASP 7 3.690 -0.249 -9.391 42 2HB ASP 7 1HB ASP 7 4.996 -0.015 -10.531 43 H SER 8 H SER 8 2.545 2.769 -9.072 44 HA SER 8 HA SER 8 2.441 3.553 -11.949 45 1HB SER 8 2HB SER 8 0.203 3.783 -9.876 46 2HB SER 8 1HB SER 8 0.065 3.847 -11.636 47 HG SER 8 HG SER 8 1.531 1.691 -10.905 48 H ASP 9 H ASP 9 2.924 4.968 -8.852 49 HA ASP 9 HA ASP 9 2.279 7.689 -9.833 50 1HB ASP 9 2HB ASP 9 3.237 6.583 -7.141 51 2HB ASP 9 1HB ASP 9 3.220 8.286 -7.432 52 H GLY 10 H GLY 10 3.875 8.525 -11.151 53 1HA GLY 10 2HA GLY 10 6.731 7.882 -10.525 54 2HA GLY 10 1HA GLY 10 6.118 8.172 -12.145 55 HA PRO 11 HA PRO 11 6.100 12.491 -10.229 56 1HB PRO 11 2HB PRO 11 6.617 12.942 -7.597 57 2HB PRO 11 1HB PRO 11 5.045 12.334 -8.123 58 1HG PRO 11 2HG PRO 11 7.454 10.708 -7.140 59 2HG PRO 11 1HG PRO 11 5.788 10.647 -6.544 60 1HD PRO 11 2HD PRO 11 6.664 8.851 -8.430 61 2HD PRO 11 1HD PRO 11 5.003 9.481 -8.457 62 H SER 12 H SER 12 7.720 14.089 -9.040 63 HA SER 12 HA SER 12 10.353 13.565 -10.187 64 1HB SER 12 2HB SER 12 10.509 16.123 -9.478 65 2HB SER 12 1HB SER 12 9.304 15.726 -10.717 66 HG SER 12 HG SER 12 8.921 16.078 -7.896 67 H VAL 13 H VAL 13 12.167 14.763 -8.698 68 HA VAL 13 HA VAL 13 12.215 13.145 -6.251 69 HB VAL 13 HB VAL 13 13.907 15.614 -6.758 70 1HG1 VAL 13 2HG1 VAL 13 14.123 14.592 -4.542 71 2HG1 VAL 13 1HG1 VAL 13 14.533 13.040 -5.255 72 3HG1 VAL 13 3HG1 VAL 13 15.631 14.400 -5.412 73 1HG2 VAL 13 1HG2 VAL 13 14.548 12.803 -7.837 74 2HG2 VAL 13 3HG2 VAL 13 14.161 14.192 -8.841 75 3HG2 VAL 13 2HG2 VAL 13 15.646 14.170 -7.919 76 H ARG 14 H ARG 14 11.146 13.858 -4.586 77 HA ARG 14 HA ARG 14 10.103 15.229 -2.940 78 1HB ARG 14 2HB ARG 14 11.830 17.092 -3.831 79 2HB ARG 14 1HB ARG 14 10.467 17.646 -4.779 80 1HG ARG 14 2HG ARG 14 9.136 17.929 -2.652 81 2HG ARG 14 1HG ARG 14 10.580 17.490 -1.738 82 1HD ARG 14 2HD ARG 14 11.806 19.379 -3.039 83 2HD ARG 14 1HD ARG 14 10.230 19.889 -3.606 84 HE ARG 14 HE ARG 14 11.307 20.712 -1.181 85 1HH1 ARG 14 2HH1 ARG 14 10.073 18.845 0.395 86 2HH1 ARG 14 1HH1 ARG 14 8.465 19.389 0.701 87 1HH2 ARG 14 1HH2 ARG 14 8.666 21.526 -2.160 88 2HH2 ARG 14 2HH2 ARG 14 7.571 20.999 -0.938 89 H GLY 15 H GLY 15 7.878 15.441 -2.870 90 1HA GLY 15 2HA GLY 15 5.728 16.169 -3.854 91 2HA GLY 15 1HA GLY 15 6.398 15.829 -5.456 92 H ASN 16 H ASN 16 7.225 13.585 -3.127 93 HA ASN 16 HA ASN 16 6.076 11.377 -4.429 94 1HB ASN 16 2HB ASN 16 6.337 10.218 -2.146 95 2HB ASN 16 1HB ASN 16 7.772 10.933 -2.832 96 1HD2 ASN 16 2HD2 ASN 16 6.469 12.303 0.686 97 2HD2 ASN 16 1HD2 ASN 16 5.811 10.897 -0.002 98 H THR 17 H THR 17 4.195 10.589 -4.507 99 HA THR 17 HA THR 17 2.043 11.755 -2.863 100 HB THR 17 HB THR 17 1.676 10.137 -5.435 101 HG1 THR 17 HG1 THR 17 3.039 12.492 -5.052 102 1HG2 THR 17 1HG2 THR 17 0.193 12.591 -4.308 103 2HG2 THR 17 3HG2 THR 17 -0.237 11.668 -5.737 104 3HG2 THR 17 2HG2 THR 17 -0.411 10.943 -4.146 105 H LEU 18 H LEU 18 1.068 10.577 -1.414 106 HA LEU 18 HA LEU 18 1.694 7.708 -1.005 107 1HB LEU 18 2HB LEU 18 0.382 9.948 0.609 108 2HB LEU 18 1HB LEU 18 0.219 8.303 1.122 109 HG LEU 18 HG LEU 18 2.700 8.093 1.084 110 1HD1 LEU 18 2HD1 LEU 18 2.684 11.112 0.649 111 2HD1 LEU 18 1HD1 LEU 18 4.095 10.178 1.102 112 3HD1 LEU 18 3HD1 LEU 18 3.348 9.918 -0.452 113 1HD2 LEU 18 2HD2 LEU 18 1.518 8.617 3.240 114 2HD2 LEU 18 1HD2 LEU 18 3.066 9.436 3.219 115 3HD2 LEU 18 3HD2 LEU 18 1.594 10.335 2.887 116 H SER 19 H SER 19 0.717 7.722 -3.015 117 HA SER 19 HA SER 19 -2.115 7.793 -3.442 118 1HB SER 19 2HB SER 19 -0.379 7.937 -5.205 119 2HB SER 19 1HB SER 19 0.093 6.272 -4.867 120 HG SER 19 HG SER 19 -1.229 6.405 -6.549 121 H GLY 20 H GLY 20 0.106 5.054 -2.802 122 1HA GLY 20 2HA GLY 20 -2.161 3.308 -2.522 123 2HA GLY 20 1HA GLY 20 -0.485 2.803 -2.416 124 H THR 21 H THR 21 -0.993 1.558 -0.436 125 HA THR 21 HA THR 21 -0.814 3.183 1.904 126 HB THR 21 HB THR 21 -2.877 0.960 1.730 127 HG1 THR 21 HG1 THR 21 -3.016 3.539 0.860 128 1HG2 THR 21 2HG2 THR 21 -2.489 3.242 3.734 129 2HG2 THR 21 1HG2 THR 21 -3.713 1.983 3.831 130 3HG2 THR 21 3HG2 THR 21 -2.023 1.579 4.049 131 H LEU 22 H LEU 22 0.117 1.972 3.406 132 HA LEU 22 HA LEU 22 1.379 -0.567 2.466 133 1HB LEU 22 2HB LEU 22 2.990 0.997 2.752 134 2HB LEU 22 1HB LEU 22 2.407 1.644 4.276 135 HG LEU 22 HG LEU 22 3.257 -1.275 4.201 136 1HD1 LEU 22 2HD1 LEU 22 5.285 1.010 4.071 137 2HD1 LEU 22 1HD1 LEU 22 5.669 -0.684 4.335 138 3HD1 LEU 22 3HD1 LEU 22 5.006 -0.171 2.800 139 1HD2 LEU 22 3HD2 LEU 22 3.826 1.066 6.078 140 2HD2 LEU 22 2HD2 LEU 22 2.518 -0.091 6.282 141 3HD2 LEU 22 1HD2 LEU 22 4.194 -0.618 6.398 142 H TRP 23 H TRP 23 1.281 -2.230 3.581 143 HA TRP 23 HA TRP 23 -0.469 -2.314 5.969 144 1HB TRP 23 2HB TRP 23 -0.030 -4.179 3.608 145 2HB TRP 23 1HB TRP 23 -0.768 -4.795 5.091 146 HD1 TRP 23 HD1 TRP 23 -1.612 -2.446 2.064 147 HE1 TRP 23 HE1 TRP 23 -3.951 -1.669 2.460 148 HE3 TRP 23 HE3 TRP 23 -2.351 -4.233 6.735 149 HZ2 TRP 23 HZ2 TRP 23 -5.976 -1.685 4.494 150 HZ3 TRP 23 HZ3 TRP 23 -4.483 -3.810 7.902 151 HH2 TRP 23 HH2 TRP 23 -6.294 -2.543 6.785 152 H LEU 24 H LEU 24 0.254 -2.964 7.711 153 HA LEU 24 HA LEU 24 3.055 -3.757 8.077 154 1HB LEU 24 2HB LEU 24 1.019 -3.473 10.336 155 2HB LEU 24 1HB LEU 24 2.729 -3.132 10.369 156 HG LEU 24 HG LEU 24 0.749 -1.499 8.727 157 1HD1 LEU 24 3HD1 LEU 24 0.279 -1.235 11.163 158 2HD1 LEU 24 2HD1 LEU 24 1.965 -0.846 11.447 159 3HD1 LEU 24 1HD1 LEU 24 0.965 0.236 10.499 160 1HD2 LEU 24 1HD2 LEU 24 3.147 -1.451 7.991 161 2HD2 LEU 24 3HD2 LEU 24 2.672 0.112 8.627 162 3HD2 LEU 24 2HD2 LEU 24 3.641 -0.977 9.599 163 H TYR 25 H TYR 25 0.093 -5.007 7.847 164 HA TYR 25 HA TYR 25 0.107 -7.344 9.486 165 1HB TYR 25 2HB TYR 25 -1.148 -6.856 6.742 166 2HB TYR 25 1HB TYR 25 -1.430 -8.310 7.583 167 HD1 TYR 25 HD2 TYR 25 -1.311 -5.930 10.210 168 HD2 TYR 25 HD1 TYR 25 -3.795 -7.307 7.033 169 HE1 TYR 25 HE2 TYR 25 -3.269 -5.106 11.377 170 HE2 TYR 25 HE1 TYR 25 -5.766 -6.471 8.211 171 HH TYR 25 HH TYR 25 -5.485 -4.688 11.279 172 HA PRO 26 HA PRO 26 3.417 -9.424 8.185 173 1HB PRO 26 2HB PRO 26 2.895 -12.100 8.601 174 2HB PRO 26 1HB PRO 26 2.939 -10.944 9.936 175 1HG PRO 26 2HG PRO 26 0.483 -11.884 8.345 176 2HG PRO 26 1HG PRO 26 0.690 -11.881 10.097 177 1HD PRO 26 2HD PRO 26 -0.598 -9.818 8.885 178 2HD PRO 26 1HD PRO 26 0.513 -9.479 10.231 179 H SER 27 H SER 27 0.788 -9.873 6.343 180 HA SER 27 HA SER 27 2.402 -11.077 4.105 181 1HB SER 27 2HB SER 27 0.197 -11.894 3.240 182 2HB SER 27 1HB SER 27 0.648 -12.648 4.781 183 HG SER 27 HG SER 27 -1.406 -10.877 4.272 184 H GLY 28 H GLY 28 1.319 -8.306 5.182 185 1HA GLY 28 2HA GLY 28 1.137 -6.239 4.149 186 2HA GLY 28 1HA GLY 28 1.399 -7.069 2.624 187 H CYS 29 H CYS 29 0.013 -6.823 1.347 188 HA CYS 29 HA CYS 29 -2.313 -5.554 1.444 189 1HB CYS 29 2HB CYS 29 -0.919 -6.661 -0.551 190 2HB CYS 29 1HB CYS 29 -2.272 -7.759 -0.526 191 HA PRO 30 HA PRO 30 -4.905 -8.599 3.586 192 1HB PRO 30 2HB PRO 30 -6.760 -6.851 4.507 193 2HB PRO 30 1HB PRO 30 -5.154 -7.021 5.224 194 1HG PRO 30 2HG PRO 30 -6.106 -4.802 3.345 195 2HG PRO 30 1HG PRO 30 -4.998 -4.765 4.699 196 1HD PRO 30 2HD PRO 30 -4.329 -4.975 1.985 197 2HD PRO 30 1HD PRO 30 -3.222 -5.266 3.361 198 H SER 31 H SER 31 -6.479 -9.693 2.808 199 HA SER 31 HA SER 31 -7.475 -9.601 0.258 200 1HB SER 31 2HB SER 31 -9.043 -10.748 2.670 201 2HB SER 31 1HB SER 31 -9.080 -11.371 1.008 202 HG SER 31 HG SER 31 -7.366 -12.478 1.572 203 H GLY 32 H GLY 32 -8.277 -8.032 -0.531 204 1HA GLY 32 2HA GLY 32 -10.644 -6.985 -0.865 205 2HA GLY 32 1HA GLY 32 -10.291 -6.288 0.735 206 H TRP 33 H TRP 33 -7.311 -6.733 -0.532 207 HA TRP 33 HA TRP 33 -7.113 -4.157 -1.872 208 1HB TRP 33 2HB TRP 33 -5.273 -5.654 0.126 209 2HB TRP 33 1HB TRP 33 -4.727 -4.282 -0.801 210 HD1 TRP 33 HD1 TRP 33 -7.832 -4.971 1.504 211 HE1 TRP 33 HE1 TRP 33 -8.170 -2.740 2.628 212 HE3 TRP 33 HE3 TRP 33 -4.082 -2.357 -0.565 213 HZ2 TRP 33 HZ2 TRP 33 -7.003 -0.086 2.677 214 HZ3 TRP 33 HZ3 TRP 33 -3.639 -0.033 0.013 215 HH2 TRP 33 HH2 TRP 33 -5.066 1.131 1.618 216 H HIS 34 H HIS 34 -4.676 -4.626 -2.867 217 HA HIS 34 HA HIS 34 -4.696 -7.141 -4.275 218 1HB HIS 34 2HB HIS 34 -4.792 -4.412 -5.593 219 2HB HIS 34 1HB HIS 34 -4.563 -5.912 -6.488 220 HD1 HIS 34 HD1 HIS 34 -7.243 -3.815 -5.150 221 HD2 HIS 34 HD2 HIS 34 -6.810 -7.765 -6.128 222 HE1 HIS 34 HE1 HIS 34 -9.504 -4.734 -5.335 223 H ASN 35 H ASN 35 -2.899 -4.642 -5.571 224 HA ASN 35 HA ASN 35 -0.448 -5.011 -4.064 225 1HB ASN 35 2HB ASN 35 0.913 -6.045 -5.885 226 2HB ASN 35 1HB ASN 35 -0.422 -7.103 -5.524 227 1HD2 ASN 35 2HD2 ASN 35 -0.502 -5.092 -9.080 228 2HD2 ASN 35 1HD2 ASN 35 0.299 -4.349 -7.784 229 H CYS 36 H CYS 36 1.148 -3.456 -4.763 230 HA CYS 36 HA CYS 36 0.359 -1.614 -6.978 231 1HB CYS 36 2HB CYS 36 -0.204 0.198 -5.733 232 2HB CYS 36 1HB CYS 36 -0.574 -0.972 -4.509 233 H LYS 37 H LYS 37 2.626 -2.550 -4.566 234 HA LYS 37 HA LYS 37 4.829 -1.317 -6.032 235 1HB LYS 37 2HB LYS 37 4.152 -1.685 -3.183 236 2HB LYS 37 1HB LYS 37 5.855 -1.673 -3.460 237 1HG LYS 37 2HG LYS 37 3.934 0.418 -4.471 238 2HG LYS 37 1HG LYS 37 4.838 0.670 -3.000 239 1HD LYS 37 2HD LYS 37 6.412 -0.146 -5.409 240 2HD LYS 37 1HD LYS 37 5.847 1.506 -5.379 241 1HE LYS 37 2HE LYS 37 7.063 1.841 -3.242 242 2HE LYS 37 1HE LYS 37 7.449 0.129 -3.166 243 1HZ LYS 37 2HZ LYS 37 8.204 1.073 -5.695 244 2HZ LYS 37 1HZ LYS 37 8.835 2.155 -4.546 245 3HZ LYS 37 3HZ LYS 37 9.201 0.500 -4.444 246 H ALA 38 H ALA 38 5.291 -2.928 -7.316 247 HA ALA 38 HA ALA 38 5.632 -5.701 -6.379 248 1HB ALA 38 1HB ALA 38 4.909 -5.202 -8.751 249 2HB ALA 38 3HB ALA 38 6.444 -4.395 -9.030 250 3HB ALA 38 2HB ALA 38 6.407 -6.128 -8.743 251 H HIS 39 H HIS 39 7.097 -3.970 -4.893 252 HA HIS 39 HA HIS 39 9.881 -4.857 -5.363 253 1HB HIS 39 2HB HIS 39 9.090 -2.006 -4.646 254 2HB HIS 39 1HB HIS 39 10.735 -2.620 -4.656 255 HD1 HIS 39 HD1 HIS 39 11.856 -2.651 -6.927 256 HD2 HIS 39 HD2 HIS 39 7.862 -1.859 -7.309 257 HE1 HIS 39 HE1 HIS 39 11.481 -2.004 -9.288 258 H GLY 40 H GLY 40 7.414 -3.796 -3.002 259 1HA GLY 40 2HA GLY 40 7.827 -5.319 -0.941 260 2HA GLY 40 1HA GLY 40 9.319 -4.456 -0.841 261 HA PRO 41 HA PRO 41 10.122 -2.680 -0.467 262 1HB PRO 41 2HB PRO 41 10.919 -0.835 1.394 263 2HB PRO 41 1HB PRO 41 9.878 -0.322 0.070 264 1HG PRO 41 2HG PRO 41 9.030 -1.129 2.916 265 2HG PRO 41 1HG PRO 41 8.546 0.293 2.002 266 1HD PRO 41 2HD PRO 41 7.054 -2.079 2.108 267 2HD PRO 41 1HD PRO 41 6.917 -0.910 0.779 268 H THR 42 H THR 42 11.864 -2.384 1.884 269 HA THR 42 HA THR 42 11.803 -5.154 2.759 270 HB THR 42 HB THR 42 13.988 -4.195 3.957 271 HG1 THR 42 HG1 THR 42 14.003 -2.086 3.783 272 1HG2 THR 42 3HG2 THR 42 13.710 -3.761 0.918 273 2HG2 THR 42 2HG2 THR 42 15.208 -4.032 1.792 274 3HG2 THR 42 1HG2 THR 42 14.044 -5.334 1.628 275 H ILE 43 H ILE 43 9.968 -2.760 3.658 276 HA ILE 43 HA ILE 43 9.777 -3.681 6.459 277 HB ILE 43 HB ILE 43 9.479 -1.234 7.205 278 1HG1 ILE 43 2HG1 ILE 43 9.287 -0.192 4.903 279 2HG1 ILE 43 1HG1 ILE 43 10.350 0.611 6.017 280 1HG2 ILE 43 2HG2 ILE 43 12.244 -2.137 6.323 281 2HG2 ILE 43 1HG2 ILE 43 11.933 -0.866 7.495 282 3HG2 ILE 43 3HG2 ILE 43 11.446 -2.518 7.834 283 1HD1 ILE 43 3HD1 ILE 43 11.336 -1.232 3.774 284 2HD1 ILE 43 2HD1 ILE 43 11.371 0.512 3.769 285 3HD1 ILE 43 1HD1 ILE 43 12.346 -0.376 4.918 286 H GLY 44 H GLY 44 7.766 -4.376 6.574 287 1HA GLY 44 2HA GLY 44 5.388 -4.422 6.402 288 2HA GLY 44 1HA GLY 44 5.452 -2.687 6.057 289 H TRP 45 H TRP 45 3.690 -3.638 4.399 290 HA TRP 45 HA TRP 45 5.173 -4.286 1.857 291 1HB TRP 45 2HB TRP 45 2.343 -5.137 2.419 292 2HB TRP 45 1HB TRP 45 3.368 -5.644 1.107 293 HD1 TRP 45 HD1 TRP 45 3.696 -5.949 5.062 294 HE1 TRP 45 HE1 TRP 45 4.285 -8.351 5.427 295 HE3 TRP 45 HE3 TRP 45 3.826 -7.583 0.302 296 HZ2 TRP 45 HZ2 TRP 45 4.753 -10.794 3.945 297 HZ3 TRP 45 HZ3 TRP 45 4.346 -9.933 -0.231 298 HH2 TRP 45 HH2 TRP 45 4.814 -11.538 1.591 299 H CYS 46 H CYS 46 4.656 -2.921 0.169 300 HA CYS 46 HA CYS 46 2.597 -0.838 0.725 301 1HB CYS 46 2HB CYS 46 4.919 -1.134 -1.189 302 2HB CYS 46 1HB CYS 46 3.753 0.117 -1.480 303 H CYS 47 H CYS 47 0.651 -0.983 -0.109 304 HA CYS 47 HA CYS 47 0.262 -2.242 -2.723 305 1HB CYS 47 2HB CYS 47 0.045 -3.893 -0.681 306 2HB CYS 47 1HB CYS 47 -1.443 -3.053 -0.344 307 H LYS 48 H LYS 48 -2.393 -2.413 -2.845 308 HA LYS 48 HA LYS 48 -3.562 0.177 -2.071 309 1HB LYS 48 2HB LYS 48 -4.313 0.756 -4.419 310 2HB LYS 48 1HB LYS 48 -2.591 0.861 -4.260 311 1HG LYS 48 2HG LYS 48 -3.225 -0.058 -6.445 312 2HG LYS 48 1HG LYS 48 -2.245 -1.177 -5.570 313 1HD LYS 48 2HD LYS 48 -3.665 -2.769 -6.114 314 2HD LYS 48 1HD LYS 48 -4.858 -2.153 -5.023 315 1HE LYS 48 2HE LYS 48 -4.671 -1.466 -7.962 316 2HE LYS 48 1HE LYS 48 -5.835 -2.527 -7.179 317 1HZ LYS 48 2HZ LYS 48 -5.915 -0.120 -5.789 318 2HZ LYS 48 1HZ LYS 48 -6.049 0.275 -7.435 319 3HZ LYS 48 3HZ LYS 48 -7.093 -0.814 -6.597 320 H GLN 49 H GLN 49 -5.861 0.260 -2.843 321 HA GLN 49 HA GLN 49 -7.007 -2.347 -2.686 322 1HB GLN 49 2HB GLN 49 -7.351 0.111 -1.184 323 2HB GLN 49 1HB GLN 49 -8.629 0.175 -2.406 324 1HG GLN 49 2HG GLN 49 -8.916 -2.237 -1.952 325 2HG GLN 49 1HG GLN 49 -7.907 -1.949 -0.531 326 1HE2 GLN 49 2HE2 GLN 49 -11.347 -1.986 0.619 327 2HE2 GLN 49 1HE2 GLN 49 -10.278 -3.076 -0.161 No H/Q in entry = 327 Start of MODEL 8 Raw file had 333 H/Q atoms Start of MODEL 8 1 1H GLY 1 1H GLY 1 -1.842 5.994 10.594 2 2H GLY 1 3H GLY 1 -3.521 5.787 10.491 3 3H GLY 1 2H GLY 1 -2.591 4.704 11.416 4 1HA GLY 1 2HA GLY 1 -2.261 3.403 9.629 5 2HA GLY 1 1HA GLY 1 -3.215 4.548 8.660 6 H VAL 2 H VAL 2 -1.025 3.449 7.367 7 HA VAL 2 HA VAL 2 0.809 5.768 7.194 8 HB VAL 2 HB VAL 2 1.784 2.929 6.971 9 1HG1 VAL 2 2HG1 VAL 2 3.307 5.520 7.395 10 2HG1 VAL 2 1HG1 VAL 2 4.031 3.927 7.321 11 3HG1 VAL 2 3HG1 VAL 2 3.215 4.574 5.915 12 1HG2 VAL 2 2HG2 VAL 2 1.923 4.655 9.505 13 2HG2 VAL 2 1HG2 VAL 2 1.009 3.164 9.342 14 3HG2 VAL 2 3HG2 VAL 2 2.756 3.121 9.307 15 H SER 3 H SER 3 1.138 6.281 5.173 16 HA SER 3 HA SER 3 -0.167 4.751 3.039 17 1HB SER 3 2HB SER 3 0.980 7.556 3.134 18 2HB SER 3 1HB SER 3 0.513 6.840 1.608 19 HG SER 3 HG SER 3 -1.517 6.948 2.220 20 H CYS 4 H CYS 4 1.106 5.086 0.841 21 HA CYS 4 HA CYS 4 3.970 4.763 0.958 22 1HB CYS 4 2HB CYS 4 3.240 2.459 1.599 23 2HB CYS 4 1HB CYS 4 2.281 2.349 0.134 24 H LEU 5 H LEU 5 4.768 4.188 -1.230 25 HA LEU 5 HA LEU 5 3.140 5.579 -3.279 26 1HB LEU 5 2HB LEU 5 6.081 5.379 -2.662 27 2HB LEU 5 1HB LEU 5 5.633 5.460 -4.345 28 HG LEU 5 HG LEU 5 4.503 7.461 -2.346 29 1HD1 LEU 5 2HD1 LEU 5 7.048 7.712 -4.041 30 2HD1 LEU 5 1HD1 LEU 5 6.342 8.999 -3.073 31 3HD1 LEU 5 3HD1 LEU 5 7.029 7.584 -2.286 32 1HD2 LEU 5 3HD2 LEU 5 5.016 7.518 -5.344 33 2HD2 LEU 5 2HD2 LEU 5 3.449 7.258 -4.609 34 3HD2 LEU 5 1HD2 LEU 5 4.245 8.796 -4.421 35 H CYS 6 H CYS 6 2.652 4.659 -5.084 36 HA CYS 6 HA CYS 6 3.085 1.751 -5.372 37 1HB CYS 6 2HB CYS 6 1.461 3.681 -7.081 38 2HB CYS 6 1HB CYS 6 1.336 1.935 -7.119 39 H ASP 7 H ASP 7 3.696 0.909 -7.501 40 HA ASP 7 HA ASP 7 6.140 2.074 -8.399 41 1HB ASP 7 2HB ASP 7 6.136 0.257 -10.052 42 2HB ASP 7 1HB ASP 7 5.501 -0.420 -8.567 43 H SER 8 H SER 8 2.949 2.179 -9.426 44 HA SER 8 HA SER 8 3.388 3.706 -11.886 45 1HB SER 8 2HB SER 8 0.851 3.087 -10.324 46 2HB SER 8 1HB SER 8 0.838 4.071 -11.797 47 HG SER 8 HG SER 8 1.337 2.357 -12.949 48 H ASP 9 H ASP 9 3.645 4.759 -8.734 49 HA ASP 9 HA ASP 9 2.426 7.419 -9.274 50 1HB ASP 9 2HB ASP 9 3.823 6.266 -6.796 51 2HB ASP 9 1HB ASP 9 3.454 7.972 -6.960 52 H GLY 10 H GLY 10 3.965 9.281 -8.497 53 1HA GLY 10 2HA GLY 10 6.186 9.239 -10.377 54 2HA GLY 10 1HA GLY 10 5.817 10.570 -9.266 55 HA PRO 11 HA PRO 11 9.517 8.268 -7.453 56 1HB PRO 11 2HB PRO 11 11.371 10.269 -7.899 57 2HB PRO 11 1HB PRO 11 11.135 8.925 -9.012 58 1HG PRO 11 2HG PRO 11 9.894 11.719 -9.156 59 2HG PRO 11 1HG PRO 11 10.736 10.833 -10.435 60 1HD PRO 11 2HD PRO 11 8.022 10.822 -10.326 61 2HD PRO 11 1HD PRO 11 8.872 9.322 -10.757 62 H SER 12 H SER 12 10.948 9.850 -5.721 63 HA SER 12 HA SER 12 8.731 10.890 -4.085 64 1HB SER 12 2HB SER 12 10.947 11.240 -2.559 65 2HB SER 12 1HB SER 12 10.079 9.694 -2.684 66 HG SER 12 HG SER 12 11.896 8.980 -3.541 67 H VAL 13 H VAL 13 8.110 12.726 -4.704 68 HA VAL 13 HA VAL 13 9.720 15.095 -4.267 69 HB VAL 13 HB VAL 13 10.525 14.499 -6.520 70 1HG1 VAL 13 1HG1 VAL 13 8.632 13.022 -7.204 71 2HG1 VAL 13 3HG1 VAL 13 7.583 14.419 -7.366 72 3HG1 VAL 13 2HG1 VAL 13 8.954 14.215 -8.446 73 1HG2 VAL 13 1HG2 VAL 13 10.145 16.935 -6.189 74 2HG2 VAL 13 3HG2 VAL 13 9.877 16.469 -7.855 75 3HG2 VAL 13 2HG2 VAL 13 8.502 16.770 -6.814 76 H ARG 14 H ARG 14 8.353 17.059 -4.596 77 HA ARG 14 HA ARG 14 5.705 16.584 -3.520 78 1HB ARG 14 2HB ARG 14 6.789 19.147 -4.815 79 2HB ARG 14 1HB ARG 14 5.375 19.045 -3.787 80 1HG ARG 14 2HG ARG 14 6.934 18.159 -1.922 81 2HG ARG 14 1HG ARG 14 8.274 18.574 -2.965 82 1HD ARG 14 2HD ARG 14 7.869 20.448 -1.427 83 2HD ARG 14 1HD ARG 14 7.474 20.962 -3.063 84 HE ARG 14 HE ARG 14 5.274 19.900 -1.325 85 1HH1 ARG 14 1HH2 ARG 14 4.170 21.000 -3.550 86 2HH1 ARG 14 2HH2 ARG 14 3.925 22.677 -3.264 87 1HH2 ARG 14 2HH1 ARG 14 6.285 22.598 -0.597 88 2HH2 ARG 14 1HH1 ARG 14 5.235 23.674 -1.435 89 H GLY 15 H GLY 15 3.704 17.502 -4.662 90 1HA GLY 15 2HA GLY 15 2.387 17.709 -6.665 91 2HA GLY 15 1HA GLY 15 3.836 17.335 -7.622 92 H ASN 16 H ASN 16 4.698 15.054 -6.318 93 HA ASN 16 HA ASN 16 2.910 13.060 -7.419 94 1HB ASN 16 2HB ASN 16 5.451 12.822 -7.388 95 2HB ASN 16 1HB ASN 16 5.369 12.660 -5.638 96 1HD2 ASN 16 2HD2 ASN 16 5.195 9.173 -6.402 97 2HD2 ASN 16 1HD2 ASN 16 6.197 10.416 -5.832 98 H THR 17 H THR 17 2.189 11.179 -6.027 99 HA THR 17 HA THR 17 1.691 11.901 -3.228 100 HB THR 17 HB THR 17 -0.588 11.182 -5.182 101 HG1 THR 17 HG1 THR 17 -0.181 13.216 -5.560 102 1HG2 THR 17 1HG2 THR 17 -0.713 12.278 -2.306 103 2HG2 THR 17 3HG2 THR 17 -2.075 11.906 -3.342 104 3HG2 THR 17 2HG2 THR 17 -1.111 10.598 -2.708 105 H LEU 18 H LEU 18 0.676 10.183 -1.994 106 HA LEU 18 HA LEU 18 1.842 7.571 -2.677 107 1HB LEU 18 2HB LEU 18 0.526 8.792 -0.197 108 2HB LEU 18 1HB LEU 18 0.843 7.076 -0.338 109 HG LEU 18 HG LEU 18 3.067 7.398 -0.676 110 1HD1 LEU 18 1HD1 LEU 18 2.682 10.435 -0.410 111 2HD1 LEU 18 3HD1 LEU 18 4.266 9.689 -0.431 112 3HD1 LEU 18 2HD1 LEU 18 3.259 9.603 -1.846 113 1HD2 LEU 18 2HD2 LEU 18 2.234 8.924 1.778 114 2HD2 LEU 18 1HD2 LEU 18 2.620 7.203 1.635 115 3HD2 LEU 18 3HD2 LEU 18 3.884 8.388 1.496 116 H SER 19 H SER 19 0.443 7.045 -4.408 117 HA SER 19 HA SER 19 -2.454 7.021 -3.885 118 1HB SER 19 2HB SER 19 -0.848 5.990 -6.280 119 2HB SER 19 1HB SER 19 -2.597 6.234 -6.239 120 HG SER 19 HG SER 19 -0.621 8.029 -6.474 121 H GLY 20 H GLY 20 -0.645 5.334 -2.269 122 1HA GLY 20 2HA GLY 20 -2.136 2.886 -2.359 123 2HA GLY 20 1HA GLY 20 -0.386 2.726 -2.404 124 H THR 21 H THR 21 -0.771 1.492 -0.196 125 HA THR 21 HA THR 21 -0.546 3.247 2.009 126 HB THR 21 HB THR 21 -2.610 0.956 1.956 127 HG1 THR 21 HG1 THR 21 -2.898 3.524 1.293 128 1HG2 THR 21 3HG2 THR 21 -2.115 2.971 4.191 129 2HG2 THR 21 2HG2 THR 21 -3.314 1.698 4.180 130 3HG2 THR 21 1HG2 THR 21 -1.624 1.286 4.267 131 H LEU 22 H LEU 22 0.249 1.975 3.712 132 HA LEU 22 HA LEU 22 1.716 -0.434 2.717 133 1HB LEU 22 2HB LEU 22 3.362 1.003 3.135 134 2HB LEU 22 1HB LEU 22 2.634 1.837 4.501 135 HG LEU 22 HG LEU 22 3.435 -1.103 4.828 136 1HD1 LEU 22 3HD1 LEU 22 5.351 -0.149 3.522 137 2HD1 LEU 22 2HD1 LEU 22 5.530 1.114 4.729 138 3HD1 LEU 22 1HD1 LEU 22 5.816 -0.566 5.152 139 1HD2 LEU 22 2HD2 LEU 22 3.844 1.364 6.559 140 2HD2 LEU 22 1HD2 LEU 22 2.505 0.238 6.699 141 3HD2 LEU 22 3HD2 LEU 22 4.148 -0.299 7.028 142 H TRP 23 H TRP 23 1.568 -2.210 3.793 143 HA TRP 23 HA TRP 23 -0.246 -2.347 6.134 144 1HB TRP 23 2HB TRP 23 0.158 -4.130 3.712 145 2HB TRP 23 1HB TRP 23 -0.517 -4.843 5.180 146 HD1 TRP 23 HD1 TRP 23 -1.512 -2.456 2.281 147 HE1 TRP 23 HE1 TRP 23 -3.853 -1.693 2.816 148 HE3 TRP 23 HE3 TRP 23 -2.014 -4.324 6.927 149 HZ2 TRP 23 HZ2 TRP 23 -5.785 -1.802 4.949 150 HZ3 TRP 23 HZ3 TRP 23 -4.084 -3.979 8.217 151 HH2 TRP 23 HH2 TRP 23 -5.975 -2.719 7.221 152 H LEU 24 H LEU 24 0.364 -3.178 7.859 153 HA LEU 24 HA LEU 24 3.145 -3.998 8.284 154 1HB LEU 24 2HB LEU 24 1.055 -3.942 10.483 155 2HB LEU 24 1HB LEU 24 2.759 -3.585 10.582 156 HG LEU 24 HG LEU 24 0.715 -1.859 9.175 157 1HD1 LEU 24 1HD1 LEU 24 2.149 -1.452 11.851 158 2HD1 LEU 24 3HD1 LEU 24 1.085 -0.274 11.109 159 3HD1 LEU 24 2HD1 LEU 24 0.442 -1.809 11.655 160 1HD2 LEU 24 3HD2 LEU 24 3.666 -1.351 9.785 161 2HD2 LEU 24 2HD2 LEU 24 2.986 -1.649 8.198 162 3HD2 LEU 24 1HD2 LEU 24 2.576 -0.181 9.063 163 H TYR 25 H TYR 25 0.192 -5.230 7.862 164 HA TYR 25 HA TYR 25 0.161 -7.691 9.304 165 1HB TYR 25 2HB TYR 25 -1.068 -6.966 6.601 166 2HB TYR 25 1HB TYR 25 -1.345 -8.496 7.308 167 HD1 TYR 25 HD2 TYR 25 -1.234 -6.262 10.094 168 HD2 TYR 25 HD1 TYR 25 -3.720 -7.529 6.873 169 HE1 TYR 25 HE2 TYR 25 -3.202 -5.541 11.320 170 HE2 TYR 25 HE1 TYR 25 -5.698 -6.795 8.110 171 HH TYR 25 HH TYR 25 -5.462 -4.944 11.057 172 HA PRO 26 HA PRO 26 3.418 -9.788 7.882 173 1HB PRO 26 2HB PRO 26 2.763 -12.466 8.035 174 2HB PRO 26 1HB PRO 26 2.876 -11.440 9.468 175 1HG PRO 26 2HG PRO 26 0.362 -12.099 7.826 176 2HG PRO 26 1HG PRO 26 0.582 -12.267 9.569 177 1HD PRO 26 2HD PRO 26 -0.603 -10.043 8.570 178 2HD PRO 26 1HD PRO 26 0.546 -9.878 9.916 179 H SER 27 H SER 27 0.838 -9.935 5.922 180 HA SER 27 HA SER 27 2.518 -10.957 3.643 181 1HB SER 27 2HB SER 27 0.448 -11.838 2.632 182 2HB SER 27 1HB SER 27 0.763 -12.620 4.190 183 HG SER 27 HG SER 27 -1.320 -10.964 3.516 184 H GLY 28 H GLY 28 1.447 -8.287 4.887 185 1HA GLY 28 2HA GLY 28 1.165 -6.168 3.956 186 2HA GLY 28 1HA GLY 28 1.484 -6.892 2.394 187 H CYS 29 H CYS 29 0.058 -6.803 1.108 188 HA CYS 29 HA CYS 29 -2.290 -5.544 1.204 189 1HB CYS 29 2HB CYS 29 -0.930 -6.788 -0.768 190 2HB CYS 29 1HB CYS 29 -2.306 -7.858 -0.641 191 HA PRO 30 HA PRO 30 -4.858 -8.612 3.358 192 1HB PRO 30 2HB PRO 30 -6.658 -6.905 4.412 193 2HB PRO 30 1HB PRO 30 -5.036 -7.099 5.080 194 1HG PRO 30 2HG PRO 30 -6.064 -4.832 3.343 195 2HG PRO 30 1HG PRO 30 -4.928 -4.811 4.655 196 1HD PRO 30 2HD PRO 30 -4.333 -4.952 1.869 197 2HD PRO 30 1HD PRO 30 -3.160 -5.192 3.198 198 H SER 31 H SER 31 -6.805 -9.395 2.863 199 HA SER 31 HA SER 31 -7.678 -9.348 0.271 200 1HB SER 31 2HB SER 31 -9.437 -10.078 2.722 201 2HB SER 31 1HB SER 31 -9.473 -10.881 1.140 202 HG SER 31 HG SER 31 -7.955 -12.122 1.963 203 H GLY 32 H GLY 32 -8.530 -8.021 -0.735 204 1HA GLY 32 2HA GLY 32 -10.621 -6.671 -1.227 205 2HA GLY 32 1HA GLY 32 -10.379 -5.982 0.386 206 H TRP 33 H TRP 33 -7.327 -6.565 -0.831 207 HA TRP 33 HA TRP 33 -7.129 -3.878 -1.959 208 1HB TRP 33 2HB TRP 33 -5.257 -5.594 -0.196 209 2HB TRP 33 1HB TRP 33 -4.687 -4.131 -0.922 210 HD1 TRP 33 HD1 TRP 33 -7.788 -5.041 1.388 211 HE1 TRP 33 HE1 TRP 33 -8.010 -3.051 2.881 212 HE3 TRP 33 HE3 TRP 33 -4.054 -2.249 -0.348 213 HZ2 TRP 33 HZ2 TRP 33 -6.758 -0.445 3.370 214 HZ3 TRP 33 HZ3 TRP 33 -3.554 -0.051 0.573 215 HH2 TRP 33 HH2 TRP 33 -4.882 0.877 2.432 216 H HIS 34 H HIS 34 -4.948 -4.033 -3.069 217 HA HIS 34 HA HIS 34 -4.862 -6.245 -4.939 218 1HB HIS 34 2HB HIS 34 -4.992 -3.311 -5.629 219 2HB HIS 34 1HB HIS 34 -4.628 -4.535 -6.846 220 HD1 HIS 34 HD1 HIS 34 -6.987 -6.296 -5.086 221 HD2 HIS 34 HD2 HIS 34 -7.315 -2.892 -7.301 222 HE1 HIS 34 HE1 HIS 34 -9.360 -6.130 -5.760 223 H ASN 35 H ASN 35 -3.004 -3.612 -5.820 224 HA ASN 35 HA ASN 35 -0.555 -4.406 -4.526 225 1HB ASN 35 2HB ASN 35 0.626 -5.225 -6.678 226 2HB ASN 35 1HB ASN 35 -0.539 -6.324 -5.964 227 1HD2 ASN 35 2HD2 ASN 35 -1.710 -4.512 -9.429 228 2HD2 ASN 35 1HD2 ASN 35 -0.736 -3.597 -8.378 229 H CYS 36 H CYS 36 0.898 -2.922 -4.551 230 HA CYS 36 HA CYS 36 0.920 -0.837 -6.706 231 1HB CYS 36 2HB CYS 36 0.452 -0.480 -3.774 232 2HB CYS 36 1HB CYS 36 1.575 0.629 -4.476 233 H LYS 37 H LYS 37 2.654 -2.838 -4.528 234 HA LYS 37 HA LYS 37 5.149 -1.962 -5.741 235 1HB LYS 37 2HB LYS 37 4.432 -2.186 -2.846 236 2HB LYS 37 1HB LYS 37 6.088 -2.171 -3.262 237 1HG LYS 37 2HG LYS 37 4.070 0.077 -3.846 238 2HG LYS 37 1HG LYS 37 5.343 0.150 -2.655 239 1HD LYS 37 2HD LYS 37 5.889 -0.082 -5.618 240 2HD LYS 37 1HD LYS 37 5.897 1.390 -4.692 241 1HE LYS 37 2HE LYS 37 7.603 0.403 -3.128 242 2HE LYS 37 1HE LYS 37 7.689 -0.995 -4.199 243 1HZ LYS 37 1HZ LYS 37 7.891 1.338 -5.756 244 2HZ LYS 37 3HZ LYS 37 8.984 1.472 -4.482 245 3HZ LYS 37 2HZ LYS 37 9.051 0.116 -5.503 246 H ALA 38 H ALA 38 5.341 -3.780 -6.879 247 HA ALA 38 HA ALA 38 5.001 -6.441 -5.678 248 1HB ALA 38 2HB ALA 38 6.127 -5.602 -8.407 249 2HB ALA 38 1HB ALA 38 5.731 -7.249 -7.949 250 3HB ALA 38 3HB ALA 38 4.454 -6.046 -8.100 251 H HIS 39 H HIS 39 7.231 -4.271 -5.159 252 HA HIS 39 HA HIS 39 9.477 -6.243 -5.027 253 1HB HIS 39 2HB HIS 39 9.583 -3.244 -5.592 254 2HB HIS 39 1HB HIS 39 11.010 -4.193 -5.212 255 HD1 HIS 39 HD1 HIS 39 10.923 -6.516 -6.843 256 HD2 HIS 39 HD2 HIS 39 9.234 -3.106 -8.317 257 HE1 HIS 39 HE1 HIS 39 10.812 -6.795 -9.303 258 H GLY 40 H GLY 40 8.789 -3.109 -3.440 259 1HA GLY 40 2HA GLY 40 8.812 -4.213 -0.795 260 2HA GLY 40 1HA GLY 40 10.335 -3.417 -1.213 261 HA PRO 41 HA PRO 41 11.014 -1.589 -0.154 262 1HB PRO 41 2HB PRO 41 10.935 -0.284 2.210 263 2HB PRO 41 1HB PRO 41 10.658 0.597 0.704 264 1HG PRO 41 2HG PRO 41 8.546 -0.581 2.599 265 2HG PRO 41 1HG PRO 41 8.632 1.063 1.958 266 1HD PRO 41 2HD PRO 41 7.097 -0.915 0.760 267 2HD PRO 41 1HD PRO 41 7.813 0.385 -0.207 268 H THR 42 H THR 42 12.320 -2.531 1.516 269 HA THR 42 HA THR 42 11.347 -5.102 2.275 270 HB THR 42 HB THR 42 13.919 -4.343 3.544 271 HG1 THR 42 HG1 THR 42 14.782 -3.227 1.939 272 1HG2 THR 42 1HG2 THR 42 13.337 -6.628 2.511 273 2HG2 THR 42 3HG2 THR 42 13.375 -5.864 0.929 274 3HG2 THR 42 2HG2 THR 42 14.837 -5.959 1.897 275 H ILE 43 H ILE 43 9.827 -2.997 3.565 276 HA ILE 43 HA ILE 43 10.021 -4.005 6.322 277 HB ILE 43 HB ILE 43 11.545 -2.063 6.353 278 1HG1 ILE 43 2HG1 ILE 43 8.913 -1.331 7.721 279 2HG1 ILE 43 1HG1 ILE 43 10.058 -2.508 8.336 280 1HG2 ILE 43 2HG2 ILE 43 10.654 -0.803 4.414 281 2HG2 ILE 43 1HG2 ILE 43 9.225 -0.362 5.331 282 3HG2 ILE 43 3HG2 ILE 43 10.796 0.244 5.805 283 1HD1 ILE 43 2HD1 ILE 43 11.808 -0.729 8.499 284 2HD1 ILE 43 1HD1 ILE 43 10.647 0.460 7.920 285 3HD1 ILE 43 3HD1 ILE 43 10.385 -0.343 9.451 286 H GLY 44 H GLY 44 7.998 -4.614 6.739 287 1HA GLY 44 2HA GLY 44 5.607 -4.640 6.781 288 2HA GLY 44 1HA GLY 44 5.668 -2.894 6.448 289 H TRP 45 H TRP 45 3.901 -3.365 4.734 290 HA TRP 45 HA TRP 45 5.243 -4.287 2.218 291 1HB TRP 45 2HB TRP 45 2.433 -4.905 3.030 292 2HB TRP 45 1HB TRP 45 3.175 -5.408 1.532 293 HD1 TRP 45 HD1 TRP 45 3.509 -6.150 5.398 294 HE1 TRP 45 HE1 TRP 45 4.189 -8.556 5.511 295 HE3 TRP 45 HE3 TRP 45 4.125 -7.122 0.511 296 HZ2 TRP 45 HZ2 TRP 45 4.928 -10.758 3.753 297 HZ3 TRP 45 HZ3 TRP 45 4.815 -9.352 -0.286 298 HH2 TRP 45 HH2 TRP 45 5.223 -11.175 1.340 299 H CYS 46 H CYS 46 4.255 -3.404 0.349 300 HA CYS 46 HA CYS 46 2.666 -0.926 0.862 301 1HB CYS 46 2HB CYS 46 5.062 -1.522 -0.793 302 2HB CYS 46 1HB CYS 46 3.939 -0.336 -1.384 303 H CYS 47 H CYS 47 0.678 -1.147 0.076 304 HA CYS 47 HA CYS 47 0.242 -2.267 -2.599 305 1HB CYS 47 2HB CYS 47 0.092 -4.103 -0.693 306 2HB CYS 47 1HB CYS 47 -1.433 -3.347 -0.310 307 H LYS 48 H LYS 48 -2.465 -2.192 -2.716 308 HA LYS 48 HA LYS 48 -3.419 0.230 -1.329 309 1HB LYS 48 2HB LYS 48 -2.230 1.063 -3.398 310 2HB LYS 48 1HB LYS 48 -3.322 0.104 -4.374 311 1HG LYS 48 2HG LYS 48 -4.724 1.791 -2.304 312 2HG LYS 48 1HG LYS 48 -3.829 2.731 -3.442 313 1HD LYS 48 2HD LYS 48 -5.531 0.511 -4.550 314 2HD LYS 48 1HD LYS 48 -6.362 1.930 -3.973 315 1HE LYS 48 2HE LYS 48 -3.974 2.012 -5.874 316 2HE LYS 48 1HE LYS 48 -5.650 2.015 -6.419 317 1HZ LYS 48 3HZ LYS 48 -5.481 3.919 -4.405 318 2HZ LYS 48 2HZ LYS 48 -4.083 4.142 -5.334 319 3HZ LYS 48 1HZ LYS 48 -5.641 4.221 -6.077 320 H GLN 49 H GLN 49 -5.791 0.417 -1.514 321 HA GLN 49 HA GLN 49 -7.013 -2.043 -1.617 322 1HB GLN 49 2HB GLN 49 -7.435 0.425 -0.373 323 2HB GLN 49 1HB GLN 49 -8.620 0.486 -1.682 324 1HG GLN 49 2HG GLN 49 -9.146 -1.824 -1.148 325 2HG GLN 49 1HG GLN 49 -8.167 -1.665 0.305 326 1HE2 GLN 49 2HE2 GLN 49 -11.733 -0.956 1.236 327 2HE2 GLN 49 1HE2 GLN 49 -10.984 -2.282 0.473 No H/Q in entry = 327 Start of MODEL 9 Raw file had 333 H/Q atoms Start of MODEL 9 1 1H GLY 1 2H GLY 1 -2.183 4.066 10.589 2 2H GLY 1 1H GLY 1 -3.820 3.713 10.304 3 3H GLY 1 3H GLY 1 -2.840 2.596 11.136 4 1HA GLY 1 2HA GLY 1 -2.261 1.636 9.201 5 2HA GLY 1 1HA GLY 1 -3.248 2.833 8.334 6 H VAL 2 H VAL 2 -1.090 2.351 6.924 7 HA VAL 2 HA VAL 2 0.727 4.637 7.400 8 HB VAL 2 HB VAL 2 1.604 1.871 6.487 9 1HG1 VAL 2 2HG1 VAL 2 3.103 3.711 5.733 10 2HG1 VAL 2 1HG1 VAL 2 3.263 4.275 7.388 11 3HG1 VAL 2 3HG1 VAL 2 3.918 2.718 6.919 12 1HG2 VAL 2 1HG2 VAL 2 1.877 3.018 9.288 13 2HG2 VAL 2 3HG2 VAL 2 0.918 1.624 8.818 14 3HG2 VAL 2 2HG2 VAL 2 2.662 1.553 8.725 15 H SER 3 H SER 3 1.452 5.505 5.385 16 HA SER 3 HA SER 3 -0.165 4.715 3.038 17 1HB SER 3 2HB SER 3 1.433 7.188 3.710 18 2HB SER 3 1HB SER 3 0.598 7.080 2.188 19 HG SER 3 HG SER 3 -1.194 7.427 3.258 20 H CYS 4 H CYS 4 1.046 5.279 0.918 21 HA CYS 4 HA CYS 4 3.855 4.900 0.697 22 1HB CYS 4 2HB CYS 4 3.121 2.548 1.450 23 2HB CYS 4 1HB CYS 4 2.269 2.421 -0.076 24 H LEU 5 H LEU 5 4.432 4.213 -1.569 25 HA LEU 5 HA LEU 5 2.565 5.387 -3.570 26 1HB LEU 5 2HB LEU 5 5.539 5.579 -3.090 27 2HB LEU 5 1HB LEU 5 5.033 5.497 -4.752 28 HG LEU 5 HG LEU 5 3.783 7.466 -2.775 29 1HD1 LEU 5 2HD1 LEU 5 6.168 7.911 -4.618 30 2HD1 LEU 5 1HD1 LEU 5 5.380 9.155 -3.652 31 3HD1 LEU 5 3HD1 LEU 5 6.247 7.844 -2.868 32 1HD2 LEU 5 2HD2 LEU 5 4.048 7.520 -5.816 33 2HD2 LEU 5 1HD2 LEU 5 2.578 7.126 -4.957 34 3HD2 LEU 5 3HD2 LEU 5 3.243 8.739 -4.838 35 H CYS 6 H CYS 6 2.964 4.390 -5.731 36 HA CYS 6 HA CYS 6 3.208 1.425 -5.362 37 1HB CYS 6 2HB CYS 6 2.041 3.062 -7.620 38 2HB CYS 6 1HB CYS 6 1.896 1.328 -7.464 39 H ASP 7 H ASP 7 4.130 0.214 -7.384 40 HA ASP 7 HA ASP 7 6.808 1.342 -7.876 41 1HB ASP 7 2HB ASP 7 5.469 -1.328 -8.224 42 2HB ASP 7 1HB ASP 7 6.735 -0.911 -9.364 43 H SER 8 H SER 8 4.287 2.276 -9.014 44 HA SER 8 HA SER 8 4.877 2.502 -11.911 45 1HB SER 8 2HB SER 8 2.438 3.377 -11.950 46 2HB SER 8 1HB SER 8 2.555 1.685 -11.428 47 HG SER 8 HG SER 8 1.885 3.950 -9.999 48 H ASP 9 H ASP 9 3.780 4.207 -9.106 49 HA ASP 9 HA ASP 9 4.414 6.855 -10.189 50 1HB ASP 9 2HB ASP 9 3.320 6.077 -7.450 51 2HB ASP 9 1HB ASP 9 3.340 7.687 -8.092 52 H GLY 10 H GLY 10 5.304 8.403 -8.531 53 1HA GLY 10 2HA GLY 10 7.028 8.093 -6.511 54 2HA GLY 10 1HA GLY 10 8.018 7.634 -7.912 55 HA PRO 11 HA PRO 11 6.701 11.934 -9.122 56 1HB PRO 11 2HB PRO 11 4.970 13.485 -7.760 57 2HB PRO 11 1HB PRO 11 4.379 12.084 -8.668 58 1HG PRO 11 2HG PRO 11 5.162 12.210 -5.719 59 2HG PRO 11 1HG PRO 11 3.606 11.671 -6.373 60 1HD PRO 11 2HD PRO 11 5.577 9.872 -5.762 61 2HD PRO 11 1HD PRO 11 4.566 9.610 -7.202 62 H SER 12 H SER 12 8.183 13.507 -9.051 63 HA SER 12 HA SER 12 9.665 13.971 -6.570 64 1HB SER 12 2HB SER 12 11.146 15.258 -8.393 65 2HB SER 12 1HB SER 12 11.044 13.496 -8.519 66 HG SER 12 HG SER 12 10.141 15.310 -10.269 67 H VAL 13 H VAL 13 10.380 16.268 -6.225 68 HA VAL 13 HA VAL 13 9.977 18.486 -5.729 69 HB VAL 13 HB VAL 13 7.834 18.320 -7.922 70 1HG1 VAL 13 1HG1 VAL 13 9.261 20.781 -6.850 71 2HG1 VAL 13 3HG1 VAL 13 8.210 20.728 -8.252 72 3HG1 VAL 13 2HG1 VAL 13 7.543 20.388 -6.682 73 1HG2 VAL 13 3HG2 VAL 13 10.794 19.049 -8.167 74 2HG2 VAL 13 2HG2 VAL 13 10.033 17.594 -8.785 75 3HG2 VAL 13 1HG2 VAL 13 9.605 19.147 -9.457 76 H ARG 14 H ARG 14 8.343 19.987 -4.917 77 HA ARG 14 HA ARG 14 6.852 18.817 -2.796 78 1HB ARG 14 2HB ARG 14 5.822 21.161 -2.596 79 2HB ARG 14 1HB ARG 14 7.570 21.134 -2.560 80 1HG ARG 14 2HG ARG 14 7.676 21.811 -4.938 81 2HG ARG 14 1HG ARG 14 5.940 21.684 -5.105 82 1HD ARG 14 2HD ARG 14 7.367 23.591 -3.195 83 2HD ARG 14 1HD ARG 14 6.822 24.039 -4.806 84 HE ARG 14 HE ARG 14 4.485 23.630 -4.068 85 1HH1 ARG 14 2HH1 ARG 14 3.939 22.249 -1.945 86 2HH1 ARG 14 1HH1 ARG 14 4.142 23.198 -0.523 87 1HH2 ARG 14 1HH2 ARG 14 6.123 25.557 -2.291 88 2HH2 ARG 14 2HH2 ARG 14 5.491 25.219 -0.729 89 H GLY 15 H GLY 15 4.673 18.392 -2.587 90 1HA GLY 15 2HA GLY 15 2.341 18.593 -3.458 91 2HA GLY 15 1HA GLY 15 3.016 18.518 -5.092 92 H ASN 16 H ASN 16 4.860 16.563 -3.440 93 HA ASN 16 HA ASN 16 4.170 14.137 -4.582 94 1HB ASN 16 2HB ASN 16 6.298 14.345 -3.442 95 2HB ASN 16 1HB ASN 16 5.491 14.661 -1.890 96 1HD2 ASN 16 2HD2 ASN 16 5.585 11.209 -1.217 97 2HD2 ASN 16 1HD2 ASN 16 5.810 12.776 -0.594 98 H THR 17 H THR 17 3.219 12.255 -3.806 99 HA THR 17 HA THR 17 1.319 12.407 -1.580 100 HB THR 17 HB THR 17 -0.526 11.517 -3.352 101 HG1 THR 17 HG1 THR 17 0.227 11.630 -5.352 102 1HG2 THR 17 2HG2 THR 17 0.468 14.415 -3.614 103 2HG2 THR 17 1HG2 THR 17 -1.135 13.823 -3.992 104 3HG2 THR 17 3HG2 THR 17 -0.590 13.872 -2.326 105 H LEU 18 H LEU 18 0.003 10.253 -1.484 106 HA LEU 18 HA LEU 18 1.866 7.939 -1.875 107 1HB LEU 18 2HB LEU 18 -0.319 8.314 0.232 108 2HB LEU 18 1HB LEU 18 0.767 6.949 0.108 109 HG LEU 18 HG LEU 18 2.176 9.423 0.077 110 1HD1 LEU 18 2HD1 LEU 18 0.539 9.145 2.620 111 2HD1 LEU 18 1HD1 LEU 18 1.908 10.215 2.437 112 3HD1 LEU 18 3HD1 LEU 18 0.482 10.444 1.455 113 1HD2 LEU 18 1HD2 LEU 18 2.673 7.126 1.928 114 2HD2 LEU 18 3HD2 LEU 18 3.482 7.572 0.451 115 3HD2 LEU 18 2HD2 LEU 18 3.616 8.590 1.860 116 H SER 19 H SER 19 1.113 7.055 -3.733 117 HA SER 19 HA SER 19 -1.763 7.001 -4.330 118 1HB SER 19 2HB SER 19 -1.017 5.704 -6.411 119 2HB SER 19 1HB SER 19 -0.298 7.302 -6.229 120 HG SER 19 HG SER 19 1.278 6.021 -6.617 121 H GLY 20 H GLY 20 0.126 4.973 -2.511 122 1HA GLY 20 2HA GLY 20 -1.797 2.829 -2.764 123 2HA GLY 20 1HA GLY 20 -0.075 2.449 -2.627 124 H THR 21 H THR 21 -0.682 1.366 -0.464 125 HA THR 21 HA THR 21 -0.505 3.219 1.677 126 HB THR 21 HB THR 21 -2.689 1.080 1.470 127 HG1 THR 21 HG1 THR 21 -2.551 3.729 0.690 128 1HG2 THR 21 3HG2 THR 21 -2.423 3.377 3.469 129 2HG2 THR 21 2HG2 THR 21 -3.692 2.169 3.441 130 3HG2 THR 21 1HG2 THR 21 -2.059 1.702 3.864 131 H LEU 22 H LEU 22 0.055 1.948 3.456 132 HA LEU 22 HA LEU 22 1.433 -0.587 2.692 133 1HB LEU 22 2HB LEU 22 3.026 1.065 3.056 134 2HB LEU 22 1HB LEU 22 2.374 1.624 4.581 135 HG LEU 22 HG LEU 22 3.443 -1.238 4.136 136 1HD1 LEU 22 2HD1 LEU 22 5.223 0.429 3.536 137 2HD1 LEU 22 1HD1 LEU 22 5.011 1.208 5.094 138 3HD1 LEU 22 3HD1 LEU 22 5.629 -0.433 4.999 139 1HD2 LEU 22 2HD2 LEU 22 2.154 -0.808 6.315 140 2HD2 LEU 22 1HD2 LEU 22 3.841 -1.178 6.544 141 3HD2 LEU 22 3HD2 LEU 22 3.288 0.477 6.658 142 H TRP 23 H TRP 23 1.332 -2.159 3.873 143 HA TRP 23 HA TRP 23 -0.462 -2.252 6.238 144 1HB TRP 23 2HB TRP 23 -0.165 -4.102 3.812 145 2HB TRP 23 1HB TRP 23 -0.978 -4.651 5.275 146 HD1 TRP 23 HD1 TRP 23 -1.634 -2.359 2.180 147 HE1 TRP 23 HE1 TRP 23 -3.933 -1.419 2.508 148 HE3 TRP 23 HE3 TRP 23 -2.503 -3.905 6.881 149 HZ2 TRP 23 HZ2 TRP 23 -5.987 -1.277 4.530 150 HZ3 TRP 23 HZ3 TRP 23 -4.630 -3.341 8.012 151 HH2 TRP 23 HH2 TRP 23 -6.364 -2.048 6.846 152 H LEU 24 H LEU 24 0.470 -3.026 7.992 153 HA LEU 24 HA LEU 24 3.251 -3.973 7.945 154 1HB LEU 24 2HB LEU 24 1.410 -3.689 10.369 155 2HB LEU 24 1HB LEU 24 3.154 -3.719 10.362 156 HG LEU 24 HG LEU 24 1.583 -1.595 8.931 157 1HD1 LEU 24 2HD1 LEU 24 2.701 -1.532 11.800 158 2HD1 LEU 24 1HD1 LEU 24 2.000 -0.146 10.989 159 3HD1 LEU 24 3HD1 LEU 24 0.997 -1.527 11.380 160 1HD2 LEU 24 3HD2 LEU 24 4.072 -1.901 8.389 161 2HD2 LEU 24 2HD2 LEU 24 3.797 -0.349 9.155 162 3HD2 LEU 24 1HD2 LEU 24 4.456 -1.686 10.076 163 H TYR 25 H TYR 25 0.189 -4.922 8.073 164 HA TYR 25 HA TYR 25 -0.078 -7.305 9.481 165 1HB TYR 25 2HB TYR 25 -1.143 -6.609 6.714 166 2HB TYR 25 1HB TYR 25 -1.658 -8.025 7.521 167 HD1 TYR 25 HD2 TYR 25 -1.170 -5.289 9.917 168 HD2 TYR 25 HD1 TYR 25 -3.901 -7.094 7.179 169 HE1 TYR 25 HE2 TYR 25 -3.047 -4.192 11.037 170 HE2 TYR 25 HE1 TYR 25 -5.761 -5.999 8.304 171 HH TYR 25 HH TYR 25 -6.342 -4.919 10.273 172 HA PRO 26 HA PRO 26 2.985 -9.767 8.253 173 1HB PRO 26 2HB PRO 26 2.112 -12.351 8.629 174 2HB PRO 26 1HB PRO 26 2.263 -11.226 9.980 175 1HG PRO 26 2HG PRO 26 -0.247 -11.823 8.305 176 2HG PRO 26 1HG PRO 26 -0.096 -11.861 10.062 177 1HD PRO 26 2HD PRO 26 -1.068 -9.642 8.846 178 2HD PRO 26 1HD PRO 26 0.045 -9.463 10.223 179 H SER 27 H SER 27 0.352 -9.857 6.372 180 HA SER 27 HA SER 27 1.869 -11.108 4.105 181 1HB SER 27 2HB SER 27 -0.287 -11.978 3.285 182 2HB SER 27 1HB SER 27 0.108 -12.677 4.867 183 HG SER 27 HG SER 27 -1.852 -10.825 4.210 184 H GLY 28 H GLY 28 1.300 -8.345 5.124 185 1HA GLY 28 2HA GLY 28 0.941 -6.257 4.189 186 2HA GLY 28 1HA GLY 28 1.139 -7.082 2.655 187 H CYS 29 H CYS 29 -0.241 -6.855 1.391 188 HA CYS 29 HA CYS 29 -2.488 -5.437 1.475 189 1HB CYS 29 2HB CYS 29 -1.183 -6.701 -0.502 190 2HB CYS 29 1HB CYS 29 -2.606 -7.707 -0.415 191 HA PRO 30 HA PRO 30 -5.129 -8.331 3.730 192 1HB PRO 30 2HB PRO 30 -6.976 -6.489 4.596 193 2HB PRO 30 1HB PRO 30 -5.410 -6.737 5.369 194 1HG PRO 30 2HG PRO 30 -6.219 -4.467 3.525 195 2HG PRO 30 1HG PRO 30 -5.076 -4.510 4.850 196 1HD PRO 30 2HD PRO 30 -4.479 -4.734 2.094 197 2HD PRO 30 1HD PRO 30 -3.348 -5.050 3.441 198 H SER 31 H SER 31 -6.769 -9.348 3.073 199 HA SER 31 HA SER 31 -7.663 -9.313 0.469 200 1HB SER 31 2HB SER 31 -9.611 -10.863 1.625 201 2HB SER 31 1HB SER 31 -7.930 -11.420 1.761 202 HG SER 31 HG SER 31 -9.247 -9.623 3.529 203 H GLY 32 H GLY 32 -8.410 -7.736 -0.313 204 1HA GLY 32 2HA GLY 32 -10.786 -6.721 -0.763 205 2HA GLY 32 1HA GLY 32 -10.459 -5.957 0.810 206 H TRP 33 H TRP 33 -7.416 -6.457 -0.398 207 HA TRP 33 HA TRP 33 -7.260 -3.886 -1.752 208 1HB TRP 33 2HB TRP 33 -5.441 -5.437 0.195 209 2HB TRP 33 1HB TRP 33 -4.827 -4.093 -0.729 210 HD1 TRP 33 HD1 TRP 33 -7.934 -4.629 1.634 211 HE1 TRP 33 HE1 TRP 33 -8.148 -2.385 2.770 212 HE3 TRP 33 HE3 TRP 33 -4.162 -2.207 -0.533 213 HZ2 TRP 33 HZ2 TRP 33 -6.829 0.275 2.791 214 HZ3 TRP 33 HZ3 TRP 33 -3.618 0.095 -0.033 215 HH2 TRP 33 HH2 TRP 33 -4.901 1.359 1.617 216 H HIS 34 H HIS 34 -4.957 -4.198 -2.832 217 HA HIS 34 HA HIS 34 -4.945 -6.585 -4.477 218 1HB HIS 34 2HB HIS 34 -4.874 -3.739 -5.499 219 2HB HIS 34 1HB HIS 34 -4.681 -5.140 -6.545 220 HD1 HIS 34 HD1 HIS 34 -7.155 -6.468 -4.646 221 HD2 HIS 34 HD2 HIS 34 -7.249 -3.190 -7.075 222 HE1 HIS 34 HE1 HIS 34 -9.517 -6.104 -5.245 223 H ASN 35 H ASN 35 -2.983 -4.109 -5.556 224 HA ASN 35 HA ASN 35 -0.546 -4.782 -4.127 225 1HB ASN 35 2HB ASN 35 0.695 -5.705 -6.159 226 2HB ASN 35 1HB ASN 35 -0.508 -6.791 -5.494 227 1HD2 ASN 35 2HD2 ASN 35 -1.516 -5.064 -9.048 228 2HD2 ASN 35 1HD2 ASN 35 -0.699 -4.056 -7.949 229 H CYS 36 H CYS 36 1.157 -3.349 -4.567 230 HA CYS 36 HA CYS 36 0.839 -1.467 -6.853 231 1HB CYS 36 2HB CYS 36 0.174 -0.738 -4.091 232 2HB CYS 36 1HB CYS 36 1.525 0.211 -4.641 233 H LYS 37 H LYS 37 2.777 -2.168 -3.904 234 HA LYS 37 HA LYS 37 5.129 -1.526 -5.518 235 1HB LYS 37 2HB LYS 37 4.656 -1.989 -2.610 236 2HB LYS 37 1HB LYS 37 6.255 -1.856 -3.166 237 1HG LYS 37 2HG LYS 37 4.162 0.326 -3.444 238 2HG LYS 37 1HG LYS 37 5.531 0.358 -2.350 239 1HD LYS 37 2HD LYS 37 5.752 0.396 -5.364 240 2HD LYS 37 1HD LYS 37 5.977 1.758 -4.279 241 1HE LYS 37 2HE LYS 37 7.876 0.461 -3.181 242 2HE LYS 37 1HE LYS 37 7.653 -0.788 -4.398 243 1HZ LYS 37 1HZ LYS 37 7.762 1.679 -5.708 244 2HZ LYS 37 3HZ LYS 37 9.111 1.585 -4.678 245 3HZ LYS 37 2HZ LYS 37 8.782 0.370 -5.837 246 H ALA 38 H ALA 38 5.728 -3.195 -6.676 247 HA ALA 38 HA ALA 38 5.512 -5.963 -5.604 248 1HB ALA 38 3HB ALA 38 4.728 -5.506 -7.991 249 2HB ALA 38 2HB ALA 38 6.352 -4.962 -8.373 250 3HB ALA 38 1HB ALA 38 6.075 -6.644 -7.958 251 H HIS 39 H HIS 39 7.565 -3.520 -5.382 252 HA HIS 39 HA HIS 39 9.936 -5.376 -5.291 253 1HB HIS 39 2HB HIS 39 9.944 -2.494 -6.318 254 2HB HIS 39 1HB HIS 39 11.317 -3.601 -6.330 255 HD1 HIS 39 HD1 HIS 39 9.551 -6.053 -7.423 256 HD2 HIS 39 HD2 HIS 39 9.631 -2.308 -9.049 257 HE1 HIS 39 HE1 HIS 39 8.867 -6.297 -9.790 258 H GLY 40 H GLY 40 9.916 -1.962 -4.456 259 1HA GLY 40 2HA GLY 40 11.066 -2.649 -1.820 260 2HA GLY 40 1HA GLY 40 10.901 -1.015 -2.475 261 HA PRO 41 HA PRO 41 11.072 -0.194 -0.414 262 1HB PRO 41 2HB PRO 41 10.395 0.972 1.844 263 2HB PRO 41 1HB PRO 41 9.626 1.515 0.347 264 1HG PRO 41 2HG PRO 41 8.520 -0.517 2.390 265 2HG PRO 41 1HG PRO 41 7.715 0.905 1.737 266 1HD PRO 41 2HD PRO 41 7.385 -1.630 0.628 267 2HD PRO 41 1HD PRO 41 7.244 -0.149 -0.336 268 H THR 42 H THR 42 10.511 -3.066 0.184 269 HA THR 42 HA THR 42 11.536 -4.762 1.344 270 HB THR 42 HB THR 42 13.316 -2.496 2.430 271 HG1 THR 42 HG1 THR 42 14.568 -3.859 0.656 272 1HG2 THR 42 1HG2 THR 42 13.907 -5.504 2.118 273 2HG2 THR 42 3HG2 THR 42 15.024 -4.302 2.758 274 3HG2 THR 42 2HG2 THR 42 13.603 -4.753 3.670 275 H ILE 43 H ILE 43 10.285 -2.136 3.163 276 HA ILE 43 HA ILE 43 10.053 -3.884 5.589 277 HB ILE 43 HB ILE 43 9.782 -0.843 5.341 278 1HG1 ILE 43 2HG1 ILE 43 12.013 -2.611 6.492 279 2HG1 ILE 43 1HG1 ILE 43 12.111 -1.670 5.023 280 1HG2 ILE 43 2HG2 ILE 43 9.767 -2.603 7.857 281 2HG2 ILE 43 1HG2 ILE 43 9.724 -0.849 7.846 282 3HG2 ILE 43 3HG2 ILE 43 8.377 -1.749 7.204 283 1HD1 ILE 43 2HD1 ILE 43 11.862 0.437 6.314 284 2HD1 ILE 43 1HD1 ILE 43 11.790 -0.477 7.815 285 3HD1 ILE 43 3HD1 ILE 43 13.251 -0.488 6.855 286 H GLY 44 H GLY 44 8.118 -4.459 6.368 287 1HA GLY 44 2HA GLY 44 5.788 -4.957 6.342 288 2HA GLY 44 1HA GLY 44 5.589 -3.225 6.034 289 H TRP 45 H TRP 45 3.822 -3.671 4.493 290 HA TRP 45 HA TRP 45 4.918 -4.590 1.864 291 1HB TRP 45 2HB TRP 45 2.125 -5.187 2.766 292 2HB TRP 45 1HB TRP 45 2.943 -5.824 1.366 293 HD1 TRP 45 HD1 TRP 45 3.524 -6.104 5.293 294 HE1 TRP 45 HE1 TRP 45 3.990 -8.536 5.675 295 HE3 TRP 45 HE3 TRP 45 3.359 -7.792 0.563 296 HZ2 TRP 45 HZ2 TRP 45 4.269 -11.025 4.186 297 HZ3 TRP 45 HZ3 TRP 45 3.717 -10.176 0.035 298 HH2 TRP 45 HH2 TRP 45 4.179 -11.788 1.847 299 H CYS 46 H CYS 46 4.504 -3.129 0.341 300 HA CYS 46 HA CYS 46 2.581 -0.922 0.854 301 1HB CYS 46 2HB CYS 46 5.053 -1.344 -0.733 302 2HB CYS 46 1HB CYS 46 3.912 -0.182 -1.338 303 H CYS 47 H CYS 47 0.657 -1.254 0.058 304 HA CYS 47 HA CYS 47 0.293 -2.452 -2.634 305 1HB CYS 47 2HB CYS 47 -0.098 -4.003 -0.599 306 2HB CYS 47 1HB CYS 47 -1.519 -3.039 -0.288 307 H LYS 48 H LYS 48 -2.468 -2.322 -2.703 308 HA LYS 48 HA LYS 48 -3.323 0.432 -2.054 309 1HB LYS 48 2HB LYS 48 -4.072 0.865 -4.421 310 2HB LYS 48 1HB LYS 48 -2.335 0.793 -4.309 311 1HG LYS 48 2HG LYS 48 -2.142 -1.231 -5.349 312 2HG LYS 48 1HG LYS 48 -3.696 -1.851 -4.884 313 1HD LYS 48 2HD LYS 48 -3.476 0.408 -6.912 314 2HD LYS 48 1HD LYS 48 -3.153 -1.237 -7.377 315 1HE LYS 48 2HE LYS 48 -5.489 -0.892 -7.901 316 2HE LYS 48 1HE LYS 48 -5.473 -1.877 -6.454 317 1HZ LYS 48 1HZ LYS 48 -5.528 0.790 -5.615 318 2HZ LYS 48 3HZ LYS 48 -6.742 0.593 -6.770 319 3HZ LYS 48 2HZ LYS 48 -6.699 -0.388 -5.440 320 H GLN 49 H GLN 49 -5.731 0.617 -2.227 321 HA GLN 49 HA GLN 49 -6.998 -1.914 -2.075 322 1HB GLN 49 2HB GLN 49 -7.026 0.247 -0.409 323 2HB GLN 49 1HB GLN 49 -8.115 0.912 -1.629 324 1HG GLN 49 2HG GLN 49 -9.312 -1.056 -1.621 325 2HG GLN 49 1HG GLN 49 -8.246 -1.726 -0.346 326 1HE2 GLN 49 2HE2 GLN 49 -10.921 -0.627 1.800 327 2HE2 GLN 49 1HE2 GLN 49 -10.339 -1.989 0.955 No H/Q in entry = 327 Start of MODEL 10 Raw file had 333 H/Q atoms Start of MODEL 10 1 1H GLY 1 2H GLY 1 -0.560 5.086 10.639 2 2H GLY 1 1H GLY 1 -2.181 4.576 10.719 3 3H GLY 1 3H GLY 1 -0.963 3.679 11.494 4 1HA GLY 1 2HA GLY 1 -0.623 2.481 9.632 5 2HA GLY 1 1HA GLY 1 -1.869 3.449 8.814 6 H VAL 2 H VAL 2 -0.033 3.028 7.038 7 HA VAL 2 HA VAL 2 1.526 5.516 6.874 8 HB VAL 2 HB VAL 2 2.788 2.818 6.262 9 1HG1 VAL 2 3HG1 VAL 2 4.035 5.584 6.572 10 2HG1 VAL 2 2HG1 VAL 2 4.921 4.105 6.256 11 3HG1 VAL 2 1HG1 VAL 2 3.800 4.717 5.059 12 1HG2 VAL 2 2HG2 VAL 2 3.208 4.438 8.802 13 2HG2 VAL 2 1HG2 VAL 2 2.439 2.860 8.700 14 3HG2 VAL 2 3HG2 VAL 2 4.141 3.020 8.330 15 H SER 3 H SER 3 1.712 6.154 4.773 16 HA SER 3 HA SER 3 -0.008 4.840 2.779 17 1HB SER 3 2HB SER 3 1.490 7.438 2.866 18 2HB SER 3 1HB SER 3 0.784 6.972 1.344 19 HG SER 3 HG SER 3 -0.504 8.009 3.382 20 H CYS 4 H CYS 4 1.011 5.093 0.438 21 HA CYS 4 HA CYS 4 3.840 4.431 0.258 22 1HB CYS 4 2HB CYS 4 2.680 2.251 0.973 23 2HB CYS 4 1HB CYS 4 1.965 2.237 -0.627 24 H LEU 5 H LEU 5 4.640 4.373 -1.816 25 HA LEU 5 HA LEU 5 2.879 5.584 -3.875 26 1HB LEU 5 2HB LEU 5 5.813 5.623 -3.280 27 2HB LEU 5 1HB LEU 5 5.432 5.503 -4.981 28 HG LEU 5 HG LEU 5 4.127 7.610 -3.191 29 1HD1 LEU 5 2HD1 LEU 5 6.563 7.841 -5.036 30 2HD1 LEU 5 1HD1 LEU 5 5.800 9.171 -4.185 31 3HD1 LEU 5 3HD1 LEU 5 6.637 7.920 -3.275 32 1HD2 LEU 5 2HD2 LEU 5 3.009 7.052 -5.423 33 2HD2 LEU 5 1HD2 LEU 5 3.648 8.678 -5.380 34 3HD2 LEU 5 3HD2 LEU 5 4.518 7.416 -6.226 35 H CYS 6 H CYS 6 2.424 4.583 -5.763 36 HA CYS 6 HA CYS 6 2.964 1.689 -5.819 37 1HB CYS 6 2HB CYS 6 1.341 3.436 -7.707 38 2HB CYS 6 1HB CYS 6 1.313 1.694 -7.642 39 H ASP 7 H ASP 7 4.136 0.701 -7.522 40 HA ASP 7 HA ASP 7 6.351 2.179 -8.505 41 1HB ASP 7 2HB ASP 7 5.080 -0.431 -9.506 42 2HB ASP 7 1HB ASP 7 6.614 0.181 -10.108 43 H SER 8 H SER 8 3.303 1.707 -9.802 44 HA SER 8 HA SER 8 3.868 2.871 -12.415 45 1HB SER 8 2HB SER 8 1.212 2.232 -11.052 46 2HB SER 8 1HB SER 8 1.363 2.757 -12.738 47 HG SER 8 HG SER 8 2.271 0.899 -13.243 48 H ASP 9 H ASP 9 3.657 4.463 -9.483 49 HA ASP 9 HA ASP 9 2.137 6.766 -10.551 50 1HB ASP 9 2HB ASP 9 3.493 6.281 -7.844 51 2HB ASP 9 1HB ASP 9 2.697 7.774 -8.253 52 H GLY 10 H GLY 10 4.558 6.049 -11.897 53 1HA GLY 10 2HA GLY 10 6.332 7.280 -12.913 54 2HA GLY 10 1HA GLY 10 5.789 8.667 -11.975 55 HA PRO 11 HA PRO 11 9.848 7.292 -10.363 56 1HB PRO 11 2HB PRO 11 11.120 9.677 -10.227 57 2HB PRO 11 1HB PRO 11 10.800 8.914 -11.792 58 1HG PRO 11 2HG PRO 11 9.102 11.023 -10.352 59 2HG PRO 11 1HG PRO 11 9.721 11.096 -12.004 60 1HD PRO 11 2HD PRO 11 7.184 10.199 -11.466 61 2HD PRO 11 1HD PRO 11 8.123 9.485 -12.799 62 H SER 12 H SER 12 11.092 7.717 -8.366 63 HA SER 12 HA SER 12 9.250 8.287 -6.157 64 1HB SER 12 2HB SER 12 11.422 7.270 -4.929 65 2HB SER 12 1HB SER 12 10.432 6.197 -5.928 66 HG SER 12 HG SER 12 12.968 6.879 -6.344 67 H VAL 13 H VAL 13 10.735 9.180 -4.198 68 HA VAL 13 HA VAL 13 11.549 11.097 -3.206 69 HB VAL 13 HB VAL 13 13.145 11.372 -5.773 70 1HG1 VAL 13 3HG1 VAL 13 13.933 12.095 -2.912 71 2HG1 VAL 13 2HG1 VAL 13 15.010 12.208 -4.292 72 3HG1 VAL 13 1HG1 VAL 13 13.598 13.230 -4.205 73 1HG2 VAL 13 2HG2 VAL 13 13.795 9.496 -3.434 74 2HG2 VAL 13 1HG2 VAL 13 13.344 9.007 -5.061 75 3HG2 VAL 13 3HG2 VAL 13 14.871 9.811 -4.786 76 H ARG 14 H ARG 14 9.313 11.296 -5.036 77 HA ARG 14 HA ARG 14 8.809 14.100 -4.817 78 1HB ARG 14 2HB ARG 14 10.472 13.522 -7.039 79 2HB ARG 14 1HB ARG 14 8.904 13.484 -7.786 80 1HG ARG 14 2HG ARG 14 8.543 15.849 -6.608 81 2HG ARG 14 1HG ARG 14 10.247 15.745 -6.247 82 1HD ARG 14 2HD ARG 14 10.101 17.001 -8.301 83 2HD ARG 14 1HD ARG 14 10.709 15.409 -8.723 84 HE ARG 14 HE ARG 14 8.155 14.901 -9.221 85 1HH1 ARG 14 2HH1 ARG 14 7.375 17.628 -8.754 86 2HH1 ARG 14 1HH1 ARG 14 7.401 18.385 -10.304 87 1HH2 ARG 14 1HH2 ARG 14 9.411 15.732 -11.577 88 2HH2 ARG 14 2HH2 ARG 14 8.671 17.214 -12.061 89 H GLY 15 H GLY 15 7.218 14.502 -6.995 90 1HA GLY 15 2HA GLY 15 5.072 14.040 -7.865 91 2HA GLY 15 1HA GLY 15 5.129 12.471 -7.069 92 H ASN 16 H ASN 16 5.555 13.090 -4.564 93 HA ASN 16 HA ASN 16 4.608 13.726 -2.519 94 1HB ASN 16 2HB ASN 16 4.496 16.124 -3.320 95 2HB ASN 16 1HB ASN 16 3.028 15.706 -4.206 96 1HD2 ASN 16 2HD2 ASN 16 1.340 16.831 -1.269 97 2HD2 ASN 16 1HD2 ASN 16 1.665 17.198 -2.896 98 H THR 17 H THR 17 2.491 13.371 -1.468 99 HA THR 17 HA THR 17 0.430 12.227 -1.209 100 HB THR 17 HB THR 17 0.146 12.451 -4.305 101 HG1 THR 17 HG1 THR 17 0.641 14.279 -2.609 102 1HG2 THR 17 1HG2 THR 17 -1.932 12.596 -2.048 103 2HG2 THR 17 3HG2 THR 17 -2.232 12.645 -3.772 104 3HG2 THR 17 2HG2 THR 17 -1.705 11.149 -3.030 105 H LEU 18 H LEU 18 -0.595 10.019 -1.861 106 HA LEU 18 HA LEU 18 1.394 8.113 -2.986 107 1HB LEU 18 2HB LEU 18 -0.027 7.805 -0.328 108 2HB LEU 18 1HB LEU 18 1.023 6.605 -1.010 109 HG LEU 18 HG LEU 18 2.584 8.823 -1.065 110 1HD1 LEU 18 1HD1 LEU 18 1.057 9.160 1.496 111 2HD1 LEU 18 3HD1 LEU 18 2.568 9.972 1.130 112 3HD1 LEU 18 2HD1 LEU 18 1.143 10.278 0.163 113 1HD2 LEU 18 2HD2 LEU 18 3.606 6.839 -0.471 114 2HD2 LEU 18 1HD2 LEU 18 3.993 8.063 0.703 115 3HD2 LEU 18 3HD2 LEU 18 2.859 6.818 1.115 116 H SER 19 H SER 19 0.384 6.595 -4.365 117 HA SER 19 HA SER 19 -2.595 6.618 -4.369 118 1HB SER 19 2HB SER 19 -1.213 6.626 -6.611 119 2HB SER 19 1HB SER 19 -0.772 4.971 -6.214 120 HG SER 19 HG SER 19 -3.172 6.035 -6.999 121 H GLY 20 H GLY 20 -0.190 4.965 -2.767 122 1HA GLY 20 2HA GLY 20 -1.906 2.669 -2.376 123 2HA GLY 20 1HA GLY 20 -0.166 2.477 -2.481 124 H THR 21 H THR 21 -0.788 1.416 -0.313 125 HA THR 21 HA THR 21 -0.145 3.181 1.808 126 HB THR 21 HB THR 21 -2.601 1.371 1.812 127 HG1 THR 21 HG1 THR 21 -2.259 3.963 1.098 128 1HG2 THR 21 3HG2 THR 21 -1.588 1.580 4.129 129 2HG2 THR 21 2HG2 THR 21 -1.754 3.325 3.987 130 3HG2 THR 21 1HG2 THR 21 -3.175 2.299 3.993 131 H LEU 22 H LEU 22 0.560 2.045 3.407 132 HA LEU 22 HA LEU 22 1.714 -0.598 2.717 133 1HB LEU 22 2HB LEU 22 3.318 0.980 3.054 134 2HB LEU 22 1HB LEU 22 2.651 1.627 4.535 135 HG LEU 22 HG LEU 22 3.279 -1.237 4.883 136 1HD1 LEU 22 3HD1 LEU 22 4.799 -0.897 2.916 137 2HD1 LEU 22 2HD1 LEU 22 5.569 0.425 3.771 138 3HD1 LEU 22 1HD1 LEU 22 5.708 -1.214 4.387 139 1HD2 LEU 22 1HD2 LEU 22 3.282 0.502 6.678 140 2HD2 LEU 22 3HD2 LEU 22 4.796 -0.390 6.627 141 3HD2 LEU 22 2HD2 LEU 22 4.709 1.230 5.957 142 H TRP 23 H TRP 23 1.425 -2.170 3.771 143 HA TRP 23 HA TRP 23 -0.391 -2.293 6.113 144 1HB TRP 23 2HB TRP 23 0.028 -4.088 3.678 145 2HB TRP 23 1HB TRP 23 -0.783 -4.726 5.114 146 HD1 TRP 23 HD1 TRP 23 -1.491 -2.362 2.102 147 HE1 TRP 23 HE1 TRP 23 -3.784 -1.434 2.503 148 HE3 TRP 23 HE3 TRP 23 -2.270 -4.024 6.788 149 HZ2 TRP 23 HZ2 TRP 23 -5.799 -1.321 4.592 150 HZ3 TRP 23 HZ3 TRP 23 -4.368 -3.450 7.983 151 HH2 TRP 23 HH2 TRP 23 -6.118 -2.125 6.881 152 H LEU 24 H LEU 24 0.377 -3.034 7.859 153 HA LEU 24 HA LEU 24 3.166 -3.904 8.056 154 1HB LEU 24 2HB LEU 24 1.329 -3.752 10.448 155 2HB LEU 24 1HB LEU 24 3.028 -3.375 10.331 156 HG LEU 24 HG LEU 24 0.805 -1.739 9.094 157 1HD1 LEU 24 3HD1 LEU 24 0.824 -1.552 11.581 158 2HD1 LEU 24 2HD1 LEU 24 2.536 -1.164 11.553 159 3HD1 LEU 24 1HD1 LEU 24 1.370 -0.044 10.877 160 1HD2 LEU 24 1HD2 LEU 24 3.786 -1.157 9.321 161 2HD2 LEU 24 3HD2 LEU 24 2.932 -1.521 7.830 162 3HD2 LEU 24 2HD2 LEU 24 2.592 -0.036 8.691 163 H TYR 25 H TYR 25 0.199 -5.104 7.802 164 HA TYR 25 HA TYR 25 0.108 -7.472 9.345 165 1HB TYR 25 2HB TYR 25 -1.066 -6.823 6.607 166 2HB TYR 25 1HB TYR 25 -1.564 -8.201 7.479 167 HD1 TYR 25 HD1 TYR 25 -0.941 -5.574 9.893 168 HD2 TYR 25 HD2 TYR 25 -3.811 -7.085 7.112 169 HE1 TYR 25 HE1 TYR 25 -2.707 -4.397 11.063 170 HE2 TYR 25 HE2 TYR 25 -5.577 -5.893 8.306 171 HH TYR 25 HH TYR 25 -5.283 -4.722 11.345 172 HA PRO 26 HA PRO 26 3.275 -9.706 8.019 173 1HB PRO 26 2HB PRO 26 2.545 -12.366 8.204 174 2HB PRO 26 1HB PRO 26 2.663 -11.324 9.623 175 1HG PRO 26 2HG PRO 26 0.156 -11.943 7.948 176 2HG PRO 26 1HG PRO 26 0.341 -12.083 9.697 177 1HD PRO 26 2HD PRO 26 -0.763 -9.843 8.642 178 2HD PRO 26 1HD PRO 26 0.369 -9.692 10.005 179 H SER 27 H SER 27 0.644 -9.953 6.121 180 HA SER 27 HA SER 27 2.270 -10.986 3.807 181 1HB SER 27 2HB SER 27 0.132 -11.810 2.877 182 2HB SER 27 1HB SER 27 0.514 -12.599 4.419 183 HG SER 27 HG SER 27 -1.520 -10.832 3.859 184 H GLY 28 H GLY 28 1.284 -8.270 5.002 185 1HA GLY 28 2HA GLY 28 1.059 -6.164 4.052 186 2HA GLY 28 1HA GLY 28 1.320 -6.935 2.496 187 H CYS 29 H CYS 29 -0.098 -6.701 1.227 188 HA CYS 29 HA CYS 29 -2.378 -5.348 1.334 189 1HB CYS 29 2HB CYS 29 -1.106 -6.581 -0.655 190 2HB CYS 29 1HB CYS 29 -2.451 -7.686 -0.496 191 HA PRO 30 HA PRO 30 -5.007 -8.247 3.668 192 1HB PRO 30 2HB PRO 30 -6.835 -6.414 4.520 193 2HB PRO 30 1HB PRO 30 -5.268 -6.679 5.290 194 1HG PRO 30 2HG PRO 30 -6.082 -4.392 3.510 195 2HG PRO 30 1HG PRO 30 -4.912 -4.477 4.805 196 1HD PRO 30 2HD PRO 30 -4.338 -4.642 2.021 197 2HD PRO 30 1HD PRO 30 -3.201 -4.973 3.351 198 H SER 31 H SER 31 -6.350 -9.394 2.691 199 HA SER 31 HA SER 31 -7.349 -9.270 0.171 200 1HB SER 31 2HB SER 31 -8.839 -10.636 2.513 201 2HB SER 31 1HB SER 31 -8.659 -11.277 0.866 202 HG SER 31 HG SER 31 -6.805 -12.077 1.555 203 H GLY 32 H GLY 32 -8.193 -7.705 -0.551 204 1HA GLY 32 2HA GLY 32 -10.660 -6.899 -0.978 205 2HA GLY 32 1HA GLY 32 -10.408 -6.172 0.629 206 H TRP 33 H TRP 33 -7.358 -6.337 -0.414 207 HA TRP 33 HA TRP 33 -7.393 -3.651 -1.570 208 1HB TRP 33 2HB TRP 33 -5.438 -5.385 0.069 209 2HB TRP 33 1HB TRP 33 -4.803 -4.005 -0.779 210 HD1 TRP 33 HD1 TRP 33 -7.849 -4.634 1.636 211 HE1 TRP 33 HE1 TRP 33 -7.996 -2.475 2.943 212 HE3 TRP 33 HE3 TRP 33 -4.088 -2.132 -0.416 213 HZ2 TRP 33 HZ2 TRP 33 -6.652 0.141 3.131 214 HZ3 TRP 33 HZ3 TRP 33 -3.459 0.154 0.274 215 HH2 TRP 33 HH2 TRP 33 -4.737 1.299 2.031 216 H HIS 34 H HIS 34 -4.742 -4.221 -2.680 217 HA HIS 34 HA HIS 34 -5.198 -6.195 -4.723 218 1HB HIS 34 2HB HIS 34 -6.435 -4.102 -5.438 219 2HB HIS 34 1HB HIS 34 -4.931 -3.229 -5.461 220 HD1 HIS 34 HD1 HIS 34 -6.304 -3.283 -8.011 221 HD2 HIS 34 HD2 HIS 34 -3.833 -6.387 -7.065 222 HE1 HIS 34 HE1 HIS 34 -5.667 -4.365 -10.158 223 H ASN 35 H ASN 35 -3.126 -3.763 -5.681 224 HA ASN 35 HA ASN 35 -0.728 -4.606 -4.299 225 1HB ASN 35 2HB ASN 35 0.461 -5.585 -6.333 226 2HB ASN 35 1HB ASN 35 -0.818 -6.583 -5.672 227 1HD2 ASN 35 2HD2 ASN 35 -1.757 -4.838 -9.214 228 2HD2 ASN 35 1HD2 ASN 35 -0.971 -3.846 -8.081 229 H CYS 36 H CYS 36 0.947 -3.195 -4.564 230 HA CYS 36 HA CYS 36 0.916 -1.280 -6.835 231 1HB CYS 36 2HB CYS 36 0.076 -0.563 -4.104 232 2HB CYS 36 1HB CYS 36 1.341 0.469 -4.686 233 H LYS 37 H LYS 37 2.773 -2.895 -4.437 234 HA LYS 37 HA LYS 37 5.191 -1.677 -5.527 235 1HB LYS 37 2HB LYS 37 4.458 -2.361 -2.670 236 2HB LYS 37 1HB LYS 37 6.119 -2.355 -3.074 237 1HG LYS 37 2HG LYS 37 4.326 0.117 -3.131 238 2HG LYS 37 1HG LYS 37 5.577 -0.261 -1.968 239 1HD LYS 37 2HD LYS 37 6.593 1.296 -3.164 240 2HD LYS 37 1HD LYS 37 7.291 -0.207 -3.749 241 1HE LYS 37 2HE LYS 37 6.227 -0.121 -5.737 242 2HE LYS 37 1HE LYS 37 4.898 0.878 -5.219 243 1HZ LYS 37 3HZ LYS 37 7.436 2.223 -4.979 244 2HZ LYS 37 2HZ LYS 37 7.172 1.600 -6.540 245 3HZ LYS 37 1HZ LYS 37 6.020 2.651 -5.817 246 H ALA 38 H ALA 38 5.805 -3.175 -6.794 247 HA ALA 38 HA ALA 38 5.346 -6.028 -6.159 248 1HB ALA 38 1HB ALA 38 5.013 -5.185 -8.524 249 2HB ALA 38 3HB ALA 38 6.705 -4.715 -8.565 250 3HB ALA 38 2HB ALA 38 6.278 -6.414 -8.467 251 H HIS 39 H HIS 39 7.520 -3.867 -5.242 252 HA HIS 39 HA HIS 39 9.654 -5.954 -5.046 253 1HB HIS 39 2HB HIS 39 10.201 -3.015 -5.655 254 2HB HIS 39 1HB HIS 39 11.360 -4.331 -5.650 255 HD1 HIS 39 HD1 HIS 39 9.487 -6.302 -7.335 256 HD2 HIS 39 HD2 HIS 39 10.343 -2.452 -8.388 257 HE1 HIS 39 HE1 HIS 39 9.156 -6.146 -9.771 258 H GLY 40 H GLY 40 9.116 -2.682 -3.676 259 1HA GLY 40 2HA GLY 40 10.159 -3.786 -1.116 260 2HA GLY 40 1HA GLY 40 10.289 -2.106 -1.600 261 HA PRO 41 HA PRO 41 10.442 -1.177 0.217 262 1HB PRO 41 2HB PRO 41 9.970 -0.384 2.748 263 2HB PRO 41 1HB PRO 41 9.245 0.476 1.386 264 1HG PRO 41 2HG PRO 41 7.972 -1.773 3.038 265 2HG PRO 41 1HG PRO 41 7.350 -0.150 2.737 266 1HD PRO 41 2HD PRO 41 6.596 -2.284 1.173 267 2HD PRO 41 1HD PRO 41 6.832 -0.684 0.436 268 H THR 42 H THR 42 11.825 -1.616 2.375 269 HA THR 42 HA THR 42 12.072 -4.548 2.470 270 HB THR 42 HB THR 42 14.140 -3.189 2.096 271 HG1 THR 42 HG1 THR 42 13.770 -4.727 4.395 272 1HG2 THR 42 2HG2 THR 42 13.468 -1.114 3.470 273 2HG2 THR 42 1HG2 THR 42 13.665 -2.081 4.921 274 3HG2 THR 42 3HG2 THR 42 15.043 -1.756 3.892 275 H ILE 43 H ILE 43 10.161 -2.539 4.093 276 HA ILE 43 HA ILE 43 10.070 -4.270 6.477 277 HB ILE 43 HB ILE 43 9.740 -2.109 7.897 278 1HG1 ILE 43 2HG1 ILE 43 11.110 -0.814 5.489 279 2HG1 ILE 43 1HG1 ILE 43 9.445 -0.543 5.950 280 1HG2 ILE 43 2HG2 ILE 43 11.771 -3.513 8.055 281 2HG2 ILE 43 1HG2 ILE 43 12.501 -2.663 6.710 282 3HG2 ILE 43 3HG2 ILE 43 12.210 -1.831 8.226 283 1HD1 ILE 43 3HD1 ILE 43 10.195 0.405 8.132 284 2HD1 ILE 43 2HD1 ILE 43 11.874 0.173 7.667 285 3HD1 ILE 43 1HD1 ILE 43 10.862 1.291 6.775 286 H GLY 44 H GLY 44 8.028 -4.905 6.718 287 1HA GLY 44 2HA GLY 44 5.654 -4.848 6.722 288 2HA GLY 44 1HA GLY 44 5.750 -3.107 6.373 289 H TRP 45 H TRP 45 3.915 -3.863 4.764 290 HA TRP 45 HA TRP 45 5.243 -4.590 2.184 291 1HB TRP 45 2HB TRP 45 2.435 -5.235 2.952 292 2HB TRP 45 1HB TRP 45 3.225 -5.751 1.486 293 HD1 TRP 45 HD1 TRP 45 3.541 -6.463 5.369 294 HE1 TRP 45 HE1 TRP 45 4.140 -8.913 5.475 295 HE3 TRP 45 HE3 TRP 45 3.997 -7.533 0.469 296 HZ2 TRP 45 HZ2 TRP 45 4.738 -11.122 3.779 297 HZ3 TRP 45 HZ3 TRP 45 4.583 -9.816 -0.292 298 HH2 TRP 45 HH2 TRP 45 4.965 -11.604 1.367 299 H CYS 46 H CYS 46 4.217 -3.671 0.399 300 HA CYS 46 HA CYS 46 2.518 -1.296 1.006 301 1HB CYS 46 2HB CYS 46 4.969 -1.698 -0.518 302 2HB CYS 46 1HB CYS 46 3.760 -0.713 -1.258 303 H CYS 47 H CYS 47 0.694 -1.191 -0.035 304 HA CYS 47 HA CYS 47 0.282 -2.378 -2.673 305 1HB CYS 47 2HB CYS 47 -0.173 -4.103 -0.749 306 2HB CYS 47 1HB CYS 47 -1.545 -3.111 -0.348 307 H LYS 48 H LYS 48 -2.472 -2.110 -2.704 308 HA LYS 48 HA LYS 48 -3.229 0.552 -1.704 309 1HB LYS 48 2HB LYS 48 -3.748 1.507 -3.821 310 2HB LYS 48 1HB LYS 48 -2.095 0.962 -3.998 311 1HG LYS 48 2HG LYS 48 -2.652 -0.520 -5.699 312 2HG LYS 48 1HG LYS 48 -4.043 -1.128 -4.860 313 1HD LYS 48 2HD LYS 48 -4.978 -0.127 -6.737 314 2HD LYS 48 1HD LYS 48 -5.278 1.039 -5.499 315 1HE LYS 48 2HE LYS 48 -3.046 1.163 -7.598 316 2HE LYS 48 1HE LYS 48 -4.514 2.126 -7.612 317 1HZ LYS 48 1HZ LYS 48 -3.156 2.589 -5.163 318 2HZ LYS 48 3HZ LYS 48 -2.058 2.761 -6.418 319 3HZ LYS 48 2HZ LYS 48 -3.441 3.698 -6.357 320 H GLN 49 H GLN 49 -5.755 0.757 -2.235 321 HA GLN 49 HA GLN 49 -6.812 -1.817 -1.882 322 1HB GLN 49 2HB GLN 49 -7.239 0.762 -0.829 323 2HB GLN 49 1HB GLN 49 -8.476 0.697 -2.085 324 1HG GLN 49 2HG GLN 49 -9.096 -1.394 -1.388 325 2HG GLN 49 1HG GLN 49 -7.889 -1.421 -0.096 326 1HE2 GLN 49 2HE2 GLN 49 -10.730 -0.502 1.884 327 2HE2 GLN 49 1HE2 GLN 49 -9.915 -1.869 1.273 No H/Q in entry = 327 Start of MODEL 11 Raw file had 333 H/Q atoms Start of MODEL 11 1 1H GLY 1 3H GLY 1 -3.566 4.566 6.967 2 2H GLY 1 2H GLY 1 -4.496 3.188 6.603 3 3H GLY 1 1H GLY 1 -4.158 3.586 8.221 4 1HA GLY 1 2HA GLY 1 -2.266 2.380 8.148 5 2HA GLY 1 1HA GLY 1 -2.597 2.012 6.437 6 H VAL 2 H VAL 2 0.040 2.440 6.684 7 HA VAL 2 HA VAL 2 0.587 5.342 6.524 8 HB VAL 2 HB VAL 2 2.330 4.390 7.710 9 1HG1 VAL 2 3HG1 VAL 2 2.087 1.832 6.030 10 2HG1 VAL 2 2HG1 VAL 2 3.281 2.048 7.302 11 3HG1 VAL 2 1HG1 VAL 2 1.583 2.014 7.704 12 1HG2 VAL 2 2HG2 VAL 2 3.475 5.401 5.814 13 2HG2 VAL 2 1HG2 VAL 2 4.363 3.999 6.344 14 3HG2 VAL 2 3HG2 VAL 2 3.382 3.915 4.897 15 H SER 3 H SER 3 1.105 6.332 4.636 16 HA SER 3 HA SER 3 0.109 5.170 2.211 17 1HB SER 3 2HB SER 3 1.886 7.614 2.503 18 2HB SER 3 1HB SER 3 0.748 7.385 1.207 19 HG SER 3 HG SER 3 -0.688 8.246 2.560 20 H CYS 4 H CYS 4 1.325 5.231 0.140 21 HA CYS 4 HA CYS 4 4.210 4.719 0.312 22 1HB CYS 4 2HB CYS 4 2.901 2.508 0.865 23 2HB CYS 4 1HB CYS 4 2.473 2.501 -0.828 24 H LEU 5 H LEU 5 5.128 5.310 -1.673 25 HA LEU 5 HA LEU 5 3.186 6.133 -3.748 26 1HB LEU 5 2HB LEU 5 5.997 6.902 -3.047 27 2HB LEU 5 1HB LEU 5 5.716 6.734 -4.762 28 HG LEU 5 HG LEU 5 3.892 8.358 -2.954 29 1HD1 LEU 5 1HD1 LEU 5 6.118 9.252 -4.866 30 2HD1 LEU 5 3HD1 LEU 5 5.061 10.346 -3.985 31 3HD1 LEU 5 2HD1 LEU 5 6.232 9.364 -3.110 32 1HD2 LEU 5 2HD2 LEU 5 4.140 8.282 -5.979 33 2HD2 LEU 5 1HD2 LEU 5 2.812 7.627 -5.042 34 3HD2 LEU 5 3HD2 LEU 5 3.084 9.346 -5.071 35 H CYS 6 H CYS 6 2.699 4.798 -5.184 36 HA CYS 6 HA CYS 6 4.319 2.369 -5.620 37 1HB CYS 6 2HB CYS 6 1.763 3.104 -7.010 38 2HB CYS 6 1HB CYS 6 2.410 1.517 -6.746 39 H ASP 7 H ASP 7 5.023 1.732 -7.635 40 HA ASP 7 HA ASP 7 6.364 3.701 -9.152 41 1HB ASP 7 2HB ASP 7 5.726 0.755 -9.610 42 2HB ASP 7 1HB ASP 7 6.819 1.710 -10.590 43 H SER 8 H SER 8 3.212 2.895 -9.239 44 HA SER 8 HA SER 8 2.673 3.640 -12.050 45 1HB SER 8 2HB SER 8 0.262 3.038 -11.247 46 2HB SER 8 1HB SER 8 1.433 1.700 -11.293 47 HG SER 8 HG SER 8 0.663 3.290 -9.023 48 H ASP 9 H ASP 9 2.990 5.108 -9.120 49 HA ASP 9 HA ASP 9 0.913 7.154 -9.451 50 1HB ASP 9 2HB ASP 9 3.090 6.898 -7.295 51 2HB ASP 9 1HB ASP 9 1.683 7.935 -7.227 52 H GLY 10 H GLY 10 1.429 9.414 -9.504 53 1HA GLY 10 2HA GLY 10 4.011 9.990 -10.873 54 2HA GLY 10 1HA GLY 10 2.499 10.794 -11.238 55 HA PRO 11 HA PRO 11 4.322 12.659 -7.224 56 1HB PRO 11 2HB PRO 11 6.950 13.381 -7.452 57 2HB PRO 11 1HB PRO 11 6.477 11.754 -6.938 58 1HG PRO 11 2HG PRO 11 7.205 12.697 -9.770 59 2HG PRO 11 1HG PRO 11 7.862 11.312 -8.888 60 1HD PRO 11 2HD PRO 11 5.818 10.997 -10.663 61 2HD PRO 11 1HD PRO 11 5.862 10.008 -9.185 62 H SER 12 H SER 12 4.792 14.946 -6.797 63 HA SER 12 HA SER 12 4.607 16.716 -9.167 64 1HB SER 12 2HB SER 12 2.877 18.043 -7.756 65 2HB SER 12 1HB SER 12 2.305 16.438 -8.251 66 HG SER 12 HG SER 12 3.026 17.343 -5.726 67 H VAL 13 H VAL 13 4.995 19.075 -8.391 68 HA VAL 13 HA VAL 13 7.467 19.041 -6.834 69 HB VAL 13 HB VAL 13 7.333 21.515 -7.146 70 1HG1 VAL 13 2HG1 VAL 13 7.185 19.754 -9.659 71 2HG1 VAL 13 1HG1 VAL 13 7.879 21.366 -9.653 72 3HG1 VAL 13 3HG1 VAL 13 8.628 20.086 -8.720 73 1HG2 VAL 13 3HG2 VAL 13 4.855 21.801 -7.532 74 2HG2 VAL 13 2HG2 VAL 13 5.750 22.423 -8.899 75 3HG2 VAL 13 1HG2 VAL 13 4.960 20.870 -9.015 76 H ARG 14 H ARG 14 6.668 18.260 -5.036 77 HA ARG 14 HA ARG 14 6.206 18.243 -2.759 78 1HB ARG 14 2HB ARG 14 5.399 21.169 -3.220 79 2HB ARG 14 1HB ARG 14 5.662 20.425 -1.656 80 1HG ARG 14 2HG ARG 14 8.019 20.189 -3.441 81 2HG ARG 14 1HG ARG 14 7.584 21.849 -3.132 82 1HD ARG 14 2HD ARG 14 8.038 19.764 -0.936 83 2HD ARG 14 1HD ARG 14 9.236 20.941 -1.463 84 HE ARG 14 HE ARG 14 6.581 21.875 -0.398 85 1HH1 ARG 14 1HH2 ARG 14 7.803 24.169 -0.780 86 2HH1 ARG 14 2HH2 ARG 14 8.892 24.479 0.510 87 1HH2 ARG 14 2HH1 ARG 14 8.896 21.042 1.400 88 2HH2 ARG 14 1HH1 ARG 14 9.577 22.560 1.851 89 H GLY 15 H GLY 15 4.125 19.279 -1.335 90 1HA GLY 15 2HA GLY 15 1.747 19.302 -1.168 91 2HA GLY 15 1HA GLY 15 1.639 18.804 -2.851 92 H ASN 16 H ASN 16 3.260 16.560 -2.736 93 HA ASN 16 HA ASN 16 3.210 14.253 -2.288 94 1HB ASN 16 2HB ASN 16 3.666 14.647 0.063 95 2HB ASN 16 1HB ASN 16 2.011 15.186 0.354 96 1HD2 ASN 16 2HD2 ASN 16 1.193 11.899 1.353 97 2HD2 ASN 16 1HD2 ASN 16 1.128 13.554 1.715 98 H THR 17 H THR 17 1.985 12.526 -2.440 99 HA THR 17 HA THR 17 -0.860 12.273 -2.210 100 HB THR 17 HB THR 17 -1.166 11.827 -4.821 101 HG1 THR 17 HG1 THR 17 1.368 12.211 -4.660 102 1HG2 THR 17 2HG2 THR 17 -1.982 14.085 -3.823 103 2HG2 THR 17 1HG2 THR 17 -0.418 14.741 -4.276 104 3HG2 THR 17 3HG2 THR 17 -1.487 14.125 -5.511 105 H LEU 18 H LEU 18 -1.162 9.983 -2.167 106 HA LEU 18 HA LEU 18 1.002 8.238 -3.231 107 1HB LEU 18 2HB LEU 18 -0.184 7.904 -0.460 108 2HB LEU 18 1HB LEU 18 1.017 6.863 -1.191 109 HG LEU 18 HG LEU 18 2.137 9.320 -1.380 110 1HD1 LEU 18 1HD1 LEU 18 0.790 9.394 1.326 111 2HD1 LEU 18 3HD1 LEU 18 2.158 10.365 0.850 112 3HD1 LEU 18 2HD1 LEU 18 0.637 10.483 -0.029 113 1HD2 LEU 18 1HD2 LEU 18 2.887 7.286 0.698 114 2HD2 LEU 18 3HD2 LEU 18 3.509 7.481 -0.919 115 3HD2 LEU 18 2HD2 LEU 18 3.816 8.699 0.288 116 H SER 19 H SER 19 0.026 6.696 -4.463 117 HA SER 19 HA SER 19 -2.873 6.281 -4.103 118 1HB SER 19 2HB SER 19 -1.032 4.652 -5.914 119 2HB SER 19 1HB SER 19 -2.759 4.956 -6.135 120 HG SER 19 HG SER 19 -0.806 6.309 -7.082 121 H GLY 20 H GLY 20 0.172 4.816 -3.283 122 1HA GLY 20 2HA GLY 20 -0.968 2.328 -2.510 123 2HA GLY 20 1HA GLY 20 0.717 2.758 -2.486 124 H THR 21 H THR 21 -0.334 1.380 -0.581 125 HA THR 21 HA THR 21 0.181 2.992 1.729 126 HB THR 21 HB THR 21 -2.213 1.192 1.601 127 HG1 THR 21 HG1 THR 21 -1.843 3.822 0.784 128 1HG2 THR 21 2HG2 THR 21 -1.406 1.731 3.937 129 2HG2 THR 21 1HG2 THR 21 -1.621 3.438 3.560 130 3HG2 THR 21 3HG2 THR 21 -3.009 2.370 3.598 131 H LEU 22 H LEU 22 1.077 1.976 3.045 132 HA LEU 22 HA LEU 22 2.102 -0.785 2.661 133 1HB LEU 22 2HB LEU 22 3.897 0.628 3.000 134 2HB LEU 22 1HB LEU 22 3.126 1.606 4.217 135 HG LEU 22 HG LEU 22 3.419 -0.451 5.733 136 1HD1 LEU 22 2HD1 LEU 22 5.113 -1.509 3.415 137 2HD1 LEU 22 1HD1 LEU 22 5.065 -2.197 5.028 138 3HD1 LEU 22 3HD1 LEU 22 3.636 -2.221 4.035 139 1HD2 LEU 22 2HD2 LEU 22 5.947 0.707 4.505 140 2HD2 LEU 22 1HD2 LEU 22 5.056 1.386 5.851 141 3HD2 LEU 22 3HD2 LEU 22 5.892 -0.144 6.044 142 H TRP 23 H TRP 23 1.787 -2.296 3.892 143 HA TRP 23 HA TRP 23 0.003 -2.068 6.257 144 1HB TRP 23 2HB TRP 23 0.172 -4.048 3.961 145 2HB TRP 23 1HB TRP 23 -0.714 -4.435 5.454 146 HD1 TRP 23 HD1 TRP 23 -0.952 -2.106 2.312 147 HE1 TRP 23 HE1 TRP 23 -3.234 -1.051 2.466 148 HE3 TRP 23 HE3 TRP 23 -2.373 -3.803 6.848 149 HZ2 TRP 23 HZ2 TRP 23 -5.467 -0.866 4.296 150 HZ3 TRP 23 HZ3 TRP 23 -4.585 -3.144 7.777 151 HH2 TRP 23 HH2 TRP 23 -6.113 -1.712 6.512 152 H LEU 24 H LEU 24 0.817 -2.817 8.019 153 HA LEU 24 HA LEU 24 3.524 -3.941 8.123 154 1HB LEU 24 2HB LEU 24 1.835 -3.447 10.572 155 2HB LEU 24 1HB LEU 24 3.557 -3.229 10.362 156 HG LEU 24 HG LEU 24 1.399 -1.543 9.103 157 1HD1 LEU 24 2HD1 LEU 24 3.382 -0.916 11.345 158 2HD1 LEU 24 1HD1 LEU 24 2.271 0.255 10.654 159 3HD1 LEU 24 3HD1 LEU 24 1.649 -1.128 11.536 160 1HD2 LEU 24 3HD2 LEU 24 3.453 -1.666 7.662 161 2HD2 LEU 24 2HD2 LEU 24 3.287 -0.065 8.349 162 3HD2 LEU 24 1HD2 LEU 24 4.440 -1.199 9.028 163 H TYR 25 H TYR 25 0.502 -4.918 7.919 164 HA TYR 25 HA TYR 25 0.246 -7.183 9.640 165 1HB TYR 25 2HB TYR 25 -0.826 -6.658 6.822 166 2HB TYR 25 1HB TYR 25 -1.449 -7.921 7.765 167 HD1 TYR 25 HD2 TYR 25 -0.752 -5.053 9.923 168 HD2 TYR 25 HD1 TYR 25 -3.608 -6.869 7.313 169 HE1 TYR 25 HE2 TYR 25 -2.537 -3.727 10.924 170 HE2 TYR 25 HE1 TYR 25 -5.371 -5.546 8.325 171 HH TYR 25 HH TYR 25 -5.868 -4.288 10.221 172 HA PRO 26 HA PRO 26 3.397 -9.637 8.335 173 1HB PRO 26 2HB PRO 26 2.520 -12.272 8.365 174 2HB PRO 26 1HB PRO 26 2.662 -11.315 9.841 175 1HG PRO 26 2HG PRO 26 0.176 -11.720 8.092 176 2HG PRO 26 1HG PRO 26 0.312 -11.944 9.838 177 1HD PRO 26 2HD PRO 26 -0.661 -9.603 8.844 178 2HD PRO 26 1HD PRO 26 0.431 -9.555 10.245 179 H SER 27 H SER 27 0.715 -9.906 6.500 180 HA SER 27 HA SER 27 2.242 -10.701 4.027 181 1HB SER 27 2HB SER 27 -0.036 -11.429 3.173 182 2HB SER 27 1HB SER 27 0.513 -12.378 4.567 183 HG SER 27 HG SER 27 -1.508 -10.504 4.410 184 H GLY 28 H GLY 28 1.339 -8.257 5.632 185 1HA GLY 28 2HA GLY 28 0.696 -6.067 5.364 186 2HA GLY 28 1HA GLY 28 1.491 -6.171 3.852 187 H CYS 29 H CYS 29 0.456 -6.843 2.293 188 HA CYS 29 HA CYS 29 -1.633 -5.602 1.244 189 1HB CYS 29 2HB CYS 29 0.193 -7.419 0.403 190 2HB CYS 29 1HB CYS 29 -1.244 -8.381 0.287 191 HA PRO 30 HA PRO 30 -4.623 -7.951 3.716 192 1HB PRO 30 2HB PRO 30 -6.253 -6.011 4.513 193 2HB PRO 30 1HB PRO 30 -4.597 -6.136 5.120 194 1HG PRO 30 2HG PRO 30 -5.661 -4.256 2.998 195 2HG PRO 30 1HG PRO 30 -4.520 -3.990 4.281 196 1HD PRO 30 2HD PRO 30 -3.874 -4.663 1.566 197 2HD PRO 30 1HD PRO 30 -2.725 -4.680 2.927 198 H SER 31 H SER 31 -6.061 -9.086 2.876 199 HA SER 31 HA SER 31 -7.132 -9.173 0.397 200 1HB SER 31 2HB SER 31 -8.635 -10.181 2.894 201 2HB SER 31 1HB SER 31 -8.490 -11.003 1.328 202 HG SER 31 HG SER 31 -6.741 -11.865 2.222 203 H GLY 32 H GLY 32 -8.183 -7.847 -0.526 204 1HA GLY 32 2HA GLY 32 -10.549 -6.870 -0.791 205 2HA GLY 32 1HA GLY 32 -10.196 -6.088 0.768 206 H TRP 33 H TRP 33 -7.251 -6.371 -0.509 207 HA TRP 33 HA TRP 33 -7.287 -3.805 -1.851 208 1HB TRP 33 2HB TRP 33 -5.233 -5.331 -0.102 209 2HB TRP 33 1HB TRP 33 -4.686 -4.024 -1.102 210 HD1 TRP 33 HD1 TRP 33 -7.697 -4.465 1.395 211 HE1 TRP 33 HE1 TRP 33 -7.796 -2.243 2.586 212 HE3 TRP 33 HE3 TRP 33 -3.815 -2.157 -0.738 213 HZ2 TRP 33 HZ2 TRP 33 -6.349 0.323 2.686 214 HZ3 TRP 33 HZ3 TRP 33 -3.134 0.121 -0.141 215 HH2 TRP 33 HH2 TRP 33 -4.397 1.377 1.561 216 H HIS 34 H HIS 34 -5.018 -4.018 -3.001 217 HA HIS 34 HA HIS 34 -5.071 -6.318 -4.748 218 1HB HIS 34 2HB HIS 34 -4.978 -3.335 -5.443 219 2HB HIS 34 1HB HIS 34 -4.586 -4.558 -6.659 220 HD1 HIS 34 HD1 HIS 34 -7.156 -6.162 -4.993 221 HD2 HIS 34 HD2 HIS 34 -7.128 -2.870 -7.382 222 HE1 HIS 34 HE1 HIS 34 -9.455 -5.928 -5.879 223 H ASN 35 H ASN 35 -2.844 -4.200 -5.827 224 HA ASN 35 HA ASN 35 -0.831 -4.479 -3.744 225 1HB ASN 35 2HB ASN 35 0.692 -5.925 -5.117 226 2HB ASN 35 1HB ASN 35 -0.773 -6.790 -4.704 227 1HD2 ASN 35 2HD2 ASN 35 -1.940 -6.858 -8.073 228 2HD2 ASN 35 1HD2 ASN 35 -2.406 -7.029 -6.440 229 H CYS 36 H CYS 36 1.142 -3.282 -4.491 230 HA CYS 36 HA CYS 36 0.889 -1.834 -7.085 231 1HB CYS 36 2HB CYS 36 0.493 0.237 -6.281 232 2HB CYS 36 1HB CYS 36 -0.389 -0.638 -5.073 233 H LYS 37 H LYS 37 2.743 -1.955 -4.003 234 HA LYS 37 HA LYS 37 5.108 -1.271 -5.565 235 1HB LYS 37 2HB LYS 37 4.561 -1.669 -2.692 236 2HB LYS 37 1HB LYS 37 6.192 -1.588 -3.221 237 1HG LYS 37 2HG LYS 37 4.156 0.556 -3.829 238 2HG LYS 37 1HG LYS 37 5.311 0.593 -2.504 239 1HD LYS 37 2HD LYS 37 6.899 -0.122 -4.759 240 2HD LYS 37 1HD LYS 37 5.764 1.045 -5.387 241 1HE LYS 37 2HE LYS 37 6.415 2.391 -3.206 242 2HE LYS 37 1HE LYS 37 7.768 1.277 -3.183 243 1HZ LYS 37 1HZ LYS 37 7.578 2.140 -5.824 244 2HZ LYS 37 3HZ LYS 37 7.299 3.507 -4.863 245 3HZ LYS 37 2HZ LYS 37 8.771 2.597 -4.696 246 H ALA 38 H ALA 38 5.015 -3.164 -6.800 247 HA ALA 38 HA ALA 38 5.567 -5.783 -5.818 248 1HB ALA 38 2HB ALA 38 6.453 -4.481 -8.410 249 2HB ALA 38 1HB ALA 38 6.433 -6.217 -8.139 250 3HB ALA 38 3HB ALA 38 4.914 -5.320 -8.202 251 H HIS 39 H HIS 39 7.430 -3.176 -5.525 252 HA HIS 39 HA HIS 39 10.021 -4.641 -5.550 253 1HB HIS 39 2HB HIS 39 9.438 -1.668 -5.488 254 2HB HIS 39 1HB HIS 39 11.037 -2.397 -5.495 255 HD1 HIS 39 HD1 HIS 39 10.973 -4.344 -7.703 256 HD2 HIS 39 HD2 HIS 39 8.762 -0.924 -8.029 257 HE1 HIS 39 HE1 HIS 39 10.519 -4.033 -10.106 258 H GLY 40 H GLY 40 7.869 -3.196 -3.224 259 1HA GLY 40 2HA GLY 40 8.608 -4.289 -0.963 260 2HA GLY 40 1HA GLY 40 10.019 -3.248 -1.193 261 HA PRO 41 HA PRO 41 10.599 -1.980 0.666 262 1HB PRO 41 2HB PRO 41 10.221 -1.519 3.307 263 2HB PRO 41 1HB PRO 41 10.088 -0.212 2.135 264 1HG PRO 41 2HG PRO 41 7.814 -1.955 3.247 265 2HG PRO 41 1HG PRO 41 7.939 -0.193 3.290 266 1HD PRO 41 2HD PRO 41 6.569 -1.427 1.253 267 2HD PRO 41 1HD PRO 41 7.551 0.000 0.900 268 H THR 42 H THR 42 11.410 -3.216 2.840 269 HA THR 42 HA THR 42 10.498 -6.008 2.384 270 HB THR 42 HB THR 42 12.947 -5.654 2.173 271 HG1 THR 42 HG1 THR 42 11.829 -7.155 4.211 272 1HG2 THR 42 3HG2 THR 42 13.184 -3.624 3.747 273 2HG2 THR 42 2HG2 THR 42 12.897 -4.713 5.097 274 3HG2 THR 42 1HG2 THR 42 14.312 -4.914 4.087 275 H ILE 43 H ILE 43 9.897 -3.514 4.467 276 HA ILE 43 HA ILE 43 9.262 -5.331 6.768 277 HB ILE 43 HB ILE 43 8.971 -3.081 8.033 278 1HG1 ILE 43 2HG1 ILE 43 10.621 -1.897 5.756 279 2HG1 ILE 43 1HG1 ILE 43 8.897 -1.627 5.900 280 1HG2 ILE 43 1HG2 ILE 43 10.926 -4.564 8.331 281 2HG2 ILE 43 3HG2 ILE 43 11.725 -3.827 6.951 282 3HG2 ILE 43 2HG2 ILE 43 11.442 -2.895 8.412 283 1HD1 ILE 43 3HD1 ILE 43 9.218 -0.630 8.146 284 2HD1 ILE 43 2HD1 ILE 43 10.956 -0.852 8.021 285 3HD1 ILE 43 1HD1 ILE 43 10.128 0.236 6.925 286 H GLY 44 H GLY 44 7.311 -6.134 6.180 287 1HA GLY 44 2HA GLY 44 4.922 -6.026 6.206 288 2HA GLY 44 1HA GLY 44 5.030 -4.257 6.055 289 H TRP 45 H TRP 45 3.506 -4.509 4.233 290 HA TRP 45 HA TRP 45 4.960 -5.042 1.684 291 1HB TRP 45 2HB TRP 45 2.088 -5.993 2.048 292 2HB TRP 45 1HB TRP 45 3.154 -6.313 0.734 293 HD1 TRP 45 HD1 TRP 45 3.636 -7.202 4.630 294 HE1 TRP 45 HE1 TRP 45 4.264 -9.634 4.615 295 HE3 TRP 45 HE3 TRP 45 3.423 -8.149 -0.314 296 HZ2 TRP 45 HZ2 TRP 45 4.647 -11.802 2.787 297 HZ3 TRP 45 HZ3 TRP 45 3.919 -10.398 -1.190 298 HH2 TRP 45 HH2 TRP 45 4.532 -12.222 0.348 299 H CYS 46 H CYS 46 4.307 -3.592 0.050 300 HA CYS 46 HA CYS 46 2.401 -1.432 0.864 301 1HB CYS 46 2HB CYS 46 4.904 -1.549 -0.725 302 2HB CYS 46 1HB CYS 46 3.697 -0.437 -1.286 303 H CYS 47 H CYS 47 0.461 -1.596 -0.022 304 HA CYS 47 HA CYS 47 0.189 -2.470 -2.842 305 1HB CYS 47 2HB CYS 47 -1.393 -3.430 -0.399 306 2HB CYS 47 1HB CYS 47 -1.898 -3.768 -2.021 307 H LYS 48 H LYS 48 -2.448 -2.161 -3.190 308 HA LYS 48 HA LYS 48 -3.235 0.550 -2.275 309 1HB LYS 48 2HB LYS 48 -3.814 1.168 -4.643 310 2HB LYS 48 1HB LYS 48 -2.117 0.783 -4.600 311 1HG LYS 48 2HG LYS 48 -2.656 -1.558 -5.385 312 2HG LYS 48 1HG LYS 48 -4.352 -1.128 -5.435 313 1HD LYS 48 2HD LYS 48 -3.884 0.629 -7.110 314 2HD LYS 48 1HD LYS 48 -2.177 0.163 -7.135 315 1HE LYS 48 2HE LYS 48 -2.962 -2.210 -7.742 316 2HE LYS 48 1HE LYS 48 -4.592 -1.574 -7.886 317 1HZ LYS 48 1HZ LYS 48 -2.855 0.041 -9.414 318 2HZ LYS 48 3HZ LYS 48 -2.537 -1.561 -9.792 319 3HZ LYS 48 2HZ LYS 48 -4.125 -0.949 -9.963 320 H GLN 49 H GLN 49 -5.782 0.538 -2.623 321 HA GLN 49 HA GLN 49 -6.547 -2.024 -1.904 322 1HB GLN 49 2HB GLN 49 -7.569 0.558 -1.502 323 2HB GLN 49 1HB GLN 49 -8.664 -0.061 -2.754 324 1HG GLN 49 2HG GLN 49 -8.517 -2.223 -1.472 325 2HG GLN 49 1HG GLN 49 -7.883 -1.239 -0.168 326 1HE2 GLN 49 2HE2 GLN 49 -11.613 -1.802 0.050 327 2HE2 GLN 49 1HE2 GLN 49 -10.379 -2.883 -0.427 No H/Q in entry = 327 Start of MODEL 12 Raw file had 333 H/Q atoms Start of MODEL 12 1 1H GLY 1 1H GLY 1 -3.690 4.228 7.921 2 2H GLY 1 3H GLY 1 -4.692 2.936 7.484 3 3H GLY 1 2H GLY 1 -4.054 3.028 9.062 4 1HA GLY 1 2HA GLY 1 -2.229 1.900 8.426 5 2HA GLY 1 1HA GLY 1 -2.884 1.836 6.767 6 H VAL 2 H VAL 2 -0.122 2.299 6.877 7 HA VAL 2 HA VAL 2 0.228 5.250 6.905 8 HB VAL 2 HB VAL 2 2.233 3.133 6.084 9 1HG1 VAL 2 1HG1 VAL 2 2.681 5.964 7.107 10 2HG1 VAL 2 3HG1 VAL 2 3.942 4.800 6.741 11 3HG1 VAL 2 2HG1 VAL 2 2.913 5.392 5.459 12 1HG2 VAL 2 1HG2 VAL 2 1.771 4.286 8.880 13 2HG2 VAL 2 3HG2 VAL 2 1.455 2.622 8.419 14 3HG2 VAL 2 2HG2 VAL 2 3.097 3.223 8.449 15 H SER 3 H SER 3 0.571 6.406 4.974 16 HA SER 3 HA SER 3 -0.505 5.140 2.580 17 1HB SER 3 2HB SER 3 0.847 7.845 2.674 18 2HB SER 3 1HB SER 3 -0.427 7.309 1.583 19 HG SER 3 HG SER 3 -1.661 8.215 3.086 20 H CYS 4 H CYS 4 0.677 5.158 0.593 21 HA CYS 4 HA CYS 4 3.596 5.377 0.568 22 1HB CYS 4 2HB CYS 4 3.297 3.073 1.526 23 2HB CYS 4 1HB CYS 4 2.269 2.641 0.175 24 H LEU 5 H LEU 5 4.305 5.386 -1.741 25 HA LEU 5 HA LEU 5 2.117 6.035 -3.545 26 1HB LEU 5 2HB LEU 5 3.866 6.784 -4.938 27 2HB LEU 5 1HB LEU 5 4.134 7.385 -3.350 28 HG LEU 5 HG LEU 5 5.623 5.135 -3.149 29 1HD1 LEU 5 2HD1 LEU 5 5.754 5.769 -6.113 30 2HD1 LEU 5 1HD1 LEU 5 6.822 4.671 -5.256 31 3HD1 LEU 5 3HD1 LEU 5 5.123 4.292 -5.425 32 1HD2 LEU 5 3HD2 LEU 5 6.443 7.683 -4.599 33 2HD2 LEU 5 2HD2 LEU 5 6.371 7.468 -2.857 34 3HD2 LEU 5 1HD2 LEU 5 7.564 6.580 -3.797 35 H CYS 6 H CYS 6 2.110 5.070 -5.692 36 HA CYS 6 HA CYS 6 2.577 2.109 -5.583 37 1HB CYS 6 2HB CYS 6 0.677 3.816 -7.196 38 2HB CYS 6 1HB CYS 6 1.058 2.189 -7.686 39 H ASP 7 H ASP 7 3.443 1.203 -7.765 40 HA ASP 7 HA ASP 7 5.828 2.516 -8.468 41 1HB ASP 7 2HB ASP 7 5.824 0.992 -10.475 42 2HB ASP 7 1HB ASP 7 5.407 0.147 -8.993 43 H SER 8 H SER 8 2.772 3.047 -9.659 44 HA SER 8 HA SER 8 3.332 4.498 -12.075 45 1HB SER 8 2HB SER 8 0.858 4.801 -10.315 46 2HB SER 8 1HB SER 8 0.957 4.952 -12.071 47 HG SER 8 HG SER 8 2.035 2.573 -11.450 48 H ASP 9 H ASP 9 3.712 5.447 -8.848 49 HA ASP 9 HA ASP 9 3.352 8.339 -9.328 50 1HB ASP 9 2HB ASP 9 4.000 6.568 -6.972 51 2HB ASP 9 1HB ASP 9 4.231 8.293 -6.823 52 H GLY 10 H GLY 10 4.937 7.652 -11.045 53 1HA GLY 10 2HA GLY 10 7.774 7.572 -10.402 54 2HA GLY 10 1HA GLY 10 7.106 7.771 -12.015 55 HA PRO 11 HA PRO 11 7.746 12.214 -11.303 56 1HB PRO 11 2HB PRO 11 5.535 13.511 -12.200 57 2HB PRO 11 1HB PRO 11 6.554 12.593 -13.318 58 1HG PRO 11 2HG PRO 11 3.982 11.680 -11.911 59 2HG PRO 11 1HG PRO 11 4.368 11.555 -13.626 60 1HD PRO 11 2HD PRO 11 4.750 9.474 -11.869 61 2HD PRO 11 1HD PRO 11 5.803 9.672 -13.285 62 H SER 12 H SER 12 6.711 14.261 -10.123 63 HA SER 12 HA SER 12 4.895 13.496 -7.947 64 1HB SER 12 2HB SER 12 6.524 14.218 -6.158 65 2HB SER 12 1HB SER 12 7.214 12.891 -7.093 66 HG SER 12 HG SER 12 7.604 15.437 -8.185 67 H VAL 13 H VAL 13 3.785 15.238 -7.079 68 HA VAL 13 HA VAL 13 4.576 17.922 -8.047 69 HB VAL 13 HB VAL 13 2.047 18.302 -8.335 70 1HG1 VAL 13 3HG1 VAL 13 3.566 17.930 -10.316 71 2HG1 VAL 13 2HG1 VAL 13 3.354 16.198 -10.144 72 3HG1 VAL 13 1HG1 VAL 13 1.994 17.211 -10.603 73 1HG2 VAL 13 3HG2 VAL 13 1.244 16.336 -7.040 74 2HG2 VAL 13 2HG2 VAL 13 0.613 16.317 -8.673 75 3HG2 VAL 13 1HG2 VAL 13 1.938 15.261 -8.239 76 H ARG 14 H ARG 14 3.352 19.608 -6.805 77 HA ARG 14 HA ARG 14 3.956 19.653 -4.119 78 1HB ARG 14 2HB ARG 14 1.573 20.919 -5.504 79 2HB ARG 14 1HB ARG 14 2.135 21.402 -3.917 80 1HG ARG 14 2HG ARG 14 4.220 22.230 -4.735 81 2HG ARG 14 1HG ARG 14 4.075 21.437 -6.285 82 1HD ARG 14 2HD ARG 14 2.270 23.691 -5.270 83 2HD ARG 14 1HD ARG 14 3.562 23.885 -6.451 84 HE ARG 14 HE ARG 14 2.098 21.932 -7.654 85 1HH1 ARG 14 2HH1 ARG 14 -0.279 22.297 -6.271 86 2HH1 ARG 14 1HH1 ARG 14 -1.132 23.582 -7.035 87 1HH2 ARG 14 1HH2 ARG 14 1.892 24.690 -8.578 88 2HH2 ARG 14 2HH2 ARG 14 0.218 25.072 -8.457 89 H GLY 15 H GLY 15 3.310 18.628 -2.368 90 1HA GLY 15 2HA GLY 15 1.531 17.884 -0.832 91 2HA GLY 15 1HA GLY 15 0.593 17.358 -2.251 92 H ASN 16 H ASN 16 2.820 16.549 -3.633 93 HA ASN 16 HA ASN 16 4.439 14.967 -4.052 94 1HB ASN 16 2HB ASN 16 5.035 14.860 -1.620 95 2HB ASN 16 1HB ASN 16 3.659 13.777 -1.407 96 1HD2 ASN 16 2HD2 ASN 16 5.850 11.114 -2.045 97 2HD2 ASN 16 1HD2 ASN 16 4.708 11.795 -0.983 98 H THR 17 H THR 17 4.402 12.740 -4.808 99 HA THR 17 HA THR 17 1.664 11.925 -5.447 100 HB THR 17 HB THR 17 3.348 10.241 -6.881 101 HG1 THR 17 HG1 THR 17 5.141 11.322 -7.336 102 1HG2 THR 17 2HG2 THR 17 2.670 13.141 -7.639 103 2HG2 THR 17 1HG2 THR 17 3.107 11.848 -8.754 104 3HG2 THR 17 3HG2 THR 17 1.596 11.766 -7.874 105 H LEU 18 H LEU 18 0.930 10.940 -3.674 106 HA LEU 18 HA LEU 18 1.820 8.168 -3.307 107 1HB LEU 18 2HB LEU 18 2.231 8.291 -0.985 108 2HB LEU 18 1HB LEU 18 3.157 9.585 -1.689 109 HG LEU 18 HG LEU 18 0.519 9.849 -0.217 110 1HD1 LEU 18 2HD1 LEU 18 2.470 9.293 1.188 111 2HD1 LEU 18 1HD1 LEU 18 3.378 10.627 0.503 112 3HD1 LEU 18 3HD1 LEU 18 1.961 10.942 1.498 113 1HD2 LEU 18 2HD2 LEU 18 2.328 12.052 -1.337 114 2HD2 LEU 18 1HD2 LEU 18 0.727 11.664 -1.925 115 3HD2 LEU 18 3HD2 LEU 18 0.923 12.328 -0.325 116 H SER 19 H SER 19 -0.018 7.064 -3.493 117 HA SER 19 HA SER 19 -2.461 8.035 -2.093 118 1HB SER 19 2HB SER 19 -2.353 7.319 -5.072 119 2HB SER 19 1HB SER 19 -3.837 7.630 -4.156 120 HG SER 19 HG SER 19 -1.980 9.573 -3.672 121 H GLY 20 H GLY 20 -0.381 5.670 -2.146 122 1HA GLY 20 2HA GLY 20 -2.291 3.509 -2.200 123 2HA GLY 20 1HA GLY 20 -0.542 3.317 -2.329 124 H THR 21 H THR 21 -1.062 1.766 -0.325 125 HA THR 21 HA THR 21 -0.456 3.258 2.027 126 HB THR 21 HB THR 21 -2.743 1.224 1.983 127 HG1 THR 21 HG1 THR 21 -2.712 3.873 1.311 128 1HG2 THR 21 1HG2 THR 21 -1.685 1.665 4.266 129 2HG2 THR 21 3HG2 THR 21 -2.122 3.358 4.068 130 3HG2 THR 21 2HG2 THR 21 -3.372 2.133 4.161 131 H LEU 22 H LEU 22 0.451 1.967 3.393 132 HA LEU 22 HA LEU 22 1.445 -0.629 2.349 133 1HB LEU 22 2HB LEU 22 3.241 0.799 2.447 134 2HB LEU 22 1HB LEU 22 2.757 1.616 3.919 135 HG LEU 22 HG LEU 22 3.530 -1.331 4.130 136 1HD1 LEU 22 3HD1 LEU 22 5.550 0.944 3.793 137 2HD1 LEU 22 2HD1 LEU 22 5.940 -0.721 4.189 138 3HD1 LEU 22 1HD1 LEU 22 5.277 -0.328 2.617 139 1HD2 LEU 22 3HD2 LEU 22 4.166 1.168 5.769 140 2HD2 LEU 22 2HD2 LEU 22 2.847 0.062 6.114 141 3HD2 LEU 22 1HD2 LEU 22 4.521 -0.479 6.222 142 H TRP 23 H TRP 23 1.489 -2.292 3.540 143 HA TRP 23 HA TRP 23 -0.064 -2.298 6.071 144 1HB TRP 23 2HB TRP 23 0.043 -4.232 3.708 145 2HB TRP 23 1HB TRP 23 -0.648 -4.729 5.246 146 HD1 TRP 23 HD1 TRP 23 -1.383 -2.294 2.232 147 HE1 TRP 23 HE1 TRP 23 -3.700 -1.433 2.642 148 HE3 TRP 23 HE3 TRP 23 -2.300 -4.205 6.853 149 HZ2 TRP 23 HZ2 TRP 23 -5.749 -1.439 4.578 150 HZ3 TRP 23 HZ3 TRP 23 -4.479 -3.681 7.956 151 HH2 TRP 23 HH2 TRP 23 -6.181 -2.347 6.835 152 H LEU 24 H LEU 24 0.861 -3.063 7.735 153 HA LEU 24 HA LEU 24 3.652 -3.981 7.712 154 1HB LEU 24 2HB LEU 24 1.944 -3.732 10.215 155 2HB LEU 24 1HB LEU 24 3.656 -3.443 10.024 156 HG LEU 24 HG LEU 24 1.475 -1.719 8.826 157 1HD1 LEU 24 2HD1 LEU 24 3.278 -1.221 11.247 158 2HD1 LEU 24 1HD1 LEU 24 2.173 -0.041 10.566 159 3HD1 LEU 24 3HD1 LEU 24 1.544 -1.508 11.292 160 1HD2 LEU 24 2HD2 LEU 24 3.611 -1.696 7.557 161 2HD2 LEU 24 1HD2 LEU 24 3.362 -0.142 8.344 162 3HD2 LEU 24 3HD2 LEU 24 4.508 -1.295 9.008 163 H TYR 25 H TYR 25 0.667 -5.112 7.631 164 HA TYR 25 HA TYR 25 0.630 -7.487 9.186 165 1HB TYR 25 2HB TYR 25 -0.640 -6.932 6.456 166 2HB TYR 25 1HB TYR 25 -1.073 -8.285 7.397 167 HD1 TYR 25 HD2 TYR 25 -0.548 -5.489 9.657 168 HD2 TYR 25 HD1 TYR 25 -3.334 -7.376 7.037 169 HE1 TYR 25 HE2 TYR 25 -2.398 -4.383 10.800 170 HE2 TYR 25 HE1 TYR 25 -5.169 -6.277 8.183 171 HH TYR 25 HH TYR 25 -5.710 -5.141 10.163 172 HA PRO 26 HA PRO 26 3.859 -9.599 7.627 173 1HB PRO 26 2HB PRO 26 3.306 -12.259 8.055 174 2HB PRO 26 1HB PRO 26 3.490 -11.127 9.397 175 1HG PRO 26 2HG PRO 26 0.890 -12.002 8.012 176 2HG PRO 26 1HG PRO 26 1.239 -11.999 9.741 177 1HD PRO 26 2HD PRO 26 -0.099 -9.907 8.615 178 2HD PRO 26 1HD PRO 26 1.104 -9.602 9.889 179 H SER 27 H SER 27 1.042 -10.091 6.068 180 HA SER 27 HA SER 27 2.397 -11.338 3.688 181 1HB SER 27 2HB SER 27 0.078 -11.924 2.981 182 2HB SER 27 1HB SER 27 0.538 -12.728 4.493 183 HG SER 27 HG SER 27 -1.362 -10.771 4.097 184 H GLY 28 H GLY 28 1.687 -8.473 4.834 185 1HA GLY 28 2HA GLY 28 1.647 -6.399 3.776 186 2HA GLY 28 1HA GLY 28 1.698 -7.259 2.250 187 H CYS 29 H CYS 29 0.230 -6.919 1.076 188 HA CYS 29 HA CYS 29 -1.956 -5.423 1.493 189 1HB CYS 29 2HB CYS 29 -0.862 -6.407 -0.730 190 2HB CYS 29 1HB CYS 29 -2.256 -7.452 -0.644 191 HA PRO 30 HA PRO 30 -4.631 -8.433 3.489 192 1HB PRO 30 2HB PRO 30 -6.622 -6.716 4.242 193 2HB PRO 30 1HB PRO 30 -5.062 -6.836 5.060 194 1HG PRO 30 2HG PRO 30 -5.950 -4.706 3.081 195 2HG PRO 30 1HG PRO 30 -4.959 -4.585 4.517 196 1HD PRO 30 2HD PRO 30 -4.040 -4.795 1.885 197 2HD PRO 30 1HD PRO 30 -3.057 -5.098 3.351 198 H SER 31 H SER 31 -6.742 -9.130 3.288 199 HA SER 31 HA SER 31 -7.506 -9.452 0.602 200 1HB SER 31 2HB SER 31 -9.306 -11.059 2.044 201 2HB SER 31 1HB SER 31 -7.617 -11.563 1.865 202 HG SER 31 HG SER 31 -8.919 -10.489 4.039 203 H GLY 32 H GLY 32 -8.025 -7.673 0.180 204 1HA GLY 32 2HA GLY 32 -10.547 -6.904 -0.542 205 2HA GLY 32 1HA GLY 32 -10.341 -6.119 1.034 206 H TRP 33 H TRP 33 -7.272 -6.633 -0.510 207 HA TRP 33 HA TRP 33 -7.293 -3.978 -1.691 208 1HB TRP 33 2HB TRP 33 -5.381 -5.388 0.280 209 2HB TRP 33 1HB TRP 33 -4.841 -4.046 -0.699 210 HD1 TRP 33 HD1 TRP 33 -8.056 -4.530 1.605 211 HE1 TRP 33 HE1 TRP 33 -8.260 -2.323 2.768 212 HE3 TRP 33 HE3 TRP 33 -4.055 -2.221 -0.287 213 HZ2 TRP 33 HZ2 TRP 33 -6.833 0.262 2.954 214 HZ3 TRP 33 HZ3 TRP 33 -3.458 0.046 0.318 215 HH2 TRP 33 HH2 TRP 33 -4.811 1.312 1.933 216 H HIS 34 H HIS 34 -4.819 -4.224 -2.761 217 HA HIS 34 HA HIS 34 -4.888 -6.637 -4.359 218 1HB HIS 34 2HB HIS 34 -4.852 -3.796 -5.419 219 2HB HIS 34 1HB HIS 34 -4.587 -5.193 -6.462 220 HD1 HIS 34 HD1 HIS 34 -7.091 -6.586 -4.618 221 HD2 HIS 34 HD2 HIS 34 -7.151 -3.314 -7.056 222 HE1 HIS 34 HE1 HIS 34 -9.435 -6.267 -5.314 223 H ASN 35 H ASN 35 -2.918 -4.298 -5.633 224 HA ASN 35 HA ASN 35 -0.504 -4.597 -4.219 225 1HB ASN 35 2HB ASN 35 0.655 -6.134 -6.024 226 2HB ASN 35 1HB ASN 35 -0.313 -6.903 -4.772 227 1HD2 ASN 35 2HD2 ASN 35 -2.753 -8.076 -7.044 228 2HD2 ASN 35 1HD2 ASN 35 -2.417 -7.735 -5.404 229 H CYS 36 H CYS 36 0.891 -3.060 -4.842 230 HA CYS 36 HA CYS 36 0.979 -2.269 -7.718 231 1HB CYS 36 2HB CYS 36 0.303 -0.056 -7.445 232 2HB CYS 36 1HB CYS 36 -0.872 -1.013 -6.585 233 H LYS 37 H LYS 37 2.777 -3.030 -5.279 234 HA LYS 37 HA LYS 37 5.075 -1.558 -6.271 235 1HB LYS 37 2HB LYS 37 4.236 -1.544 -3.332 236 2HB LYS 37 1HB LYS 37 5.816 -1.050 -3.826 237 1HG LYS 37 2HG LYS 37 3.194 0.285 -4.612 238 2HG LYS 37 1HG LYS 37 4.258 0.872 -3.375 239 1HD LYS 37 2HD LYS 37 4.875 0.787 -6.343 240 2HD LYS 37 1HD LYS 37 4.640 2.186 -5.324 241 1HE LYS 37 2HE LYS 37 6.857 2.282 -5.288 242 2HE LYS 37 1HE LYS 37 6.628 1.174 -3.943 243 1HZ LYS 37 2HZ LYS 37 6.596 -0.287 -6.350 244 2HZ LYS 37 1HZ LYS 37 7.971 0.692 -6.363 245 3HZ LYS 37 3HZ LYS 37 7.700 -0.392 -5.068 246 H ALA 38 H ALA 38 5.039 -3.869 -6.980 247 HA ALA 38 HA ALA 38 5.500 -6.011 -5.128 248 1HB ALA 38 1HB ALA 38 4.710 -6.412 -7.443 249 2HB ALA 38 3HB ALA 38 6.240 -5.815 -8.080 250 3HB ALA 38 2HB ALA 38 6.200 -7.288 -7.140 251 H HIS 39 H HIS 39 7.331 -3.766 -4.697 252 HA HIS 39 HA HIS 39 9.986 -5.095 -5.032 253 1HB HIS 39 2HB HIS 39 9.235 -2.174 -4.640 254 2HB HIS 39 1HB HIS 39 10.864 -2.788 -4.487 255 HD1 HIS 39 HD1 HIS 39 10.981 -1.010 -6.636 256 HD2 HIS 39 HD2 HIS 39 9.299 -4.652 -7.423 257 HE1 HIS 39 HE1 HIS 39 11.025 -1.296 -9.094 258 H GLY 40 H GLY 40 7.622 -4.389 -2.754 259 1HA GLY 40 2HA GLY 40 8.133 -5.555 -0.536 260 2HA GLY 40 1HA GLY 40 9.560 -4.541 -0.515 261 HA PRO 41 HA PRO 41 10.284 -2.987 0.451 262 1HB PRO 41 2HB PRO 41 10.548 -1.431 2.664 263 2HB PRO 41 1HB PRO 41 10.230 -0.732 1.072 264 1HG PRO 41 2HG PRO 41 8.180 -1.459 3.221 265 2HG PRO 41 1HG PRO 41 8.394 0.104 2.430 266 1HD PRO 41 2HD PRO 41 6.538 -1.703 1.461 267 2HD PRO 41 1HD PRO 41 7.475 -0.712 0.336 268 H THR 42 H THR 42 11.661 -4.127 1.733 269 HA THR 42 HA THR 42 10.962 -6.473 2.853 270 HB THR 42 HB THR 42 13.366 -5.094 4.093 271 HG1 THR 42 HG1 THR 42 14.084 -4.499 2.169 272 1HG2 THR 42 3HG2 THR 42 13.044 -7.659 3.963 273 2HG2 THR 42 2HG2 THR 42 13.056 -7.507 2.211 274 3HG2 THR 42 1HG2 THR 42 14.491 -7.101 3.139 275 H ILE 43 H ILE 43 10.151 -3.642 4.516 276 HA ILE 43 HA ILE 43 9.913 -5.204 7.067 277 HB ILE 43 HB ILE 43 10.191 -3.066 8.310 278 1HG1 ILE 43 2HG1 ILE 43 10.888 -1.804 5.609 279 2HG1 ILE 43 1HG1 ILE 43 9.371 -1.537 6.446 280 1HG2 ILE 43 1HG2 ILE 43 12.183 -4.499 7.866 281 2HG2 ILE 43 3HG2 ILE 43 12.477 -3.655 6.354 282 3HG2 ILE 43 2HG2 ILE 43 12.667 -2.818 7.887 283 1HD1 ILE 43 2HD1 ILE 43 10.611 -0.578 8.390 284 2HD1 ILE 43 1HD1 ILE 43 12.135 -0.809 7.548 285 3HD1 ILE 43 3HD1 ILE 43 10.941 0.306 6.914 286 H GLY 44 H GLY 44 8.072 -3.921 4.664 287 1HA GLY 44 2HA GLY 44 5.575 -4.231 6.029 288 2HA GLY 44 1HA GLY 44 5.935 -2.502 5.832 289 H TRP 45 H TRP 45 4.020 -4.316 4.272 290 HA TRP 45 HA TRP 45 5.346 -4.236 1.600 291 1HB TRP 45 2HB TRP 45 2.557 -5.150 2.163 292 2HB TRP 45 1HB TRP 45 3.560 -5.558 0.797 293 HD1 TRP 45 HD1 TRP 45 4.291 -6.140 4.720 294 HE1 TRP 45 HE1 TRP 45 4.685 -8.589 4.889 295 HE3 TRP 45 HE3 TRP 45 3.619 -7.490 -0.074 296 HZ2 TRP 45 HZ2 TRP 45 4.719 -10.975 3.251 297 HZ3 TRP 45 HZ3 TRP 45 3.834 -9.843 -0.778 298 HH2 TRP 45 HH2 TRP 45 4.385 -11.580 0.881 299 H CYS 46 H CYS 46 4.735 -2.819 -0.067 300 HA CYS 46 HA CYS 46 2.764 -0.725 0.730 301 1HB CYS 46 2HB CYS 46 5.025 -0.912 -1.255 302 2HB CYS 46 1HB CYS 46 3.767 0.263 -1.523 303 H CYS 47 H CYS 47 0.796 -0.721 -0.113 304 HA CYS 47 HA CYS 47 0.345 -1.907 -2.746 305 1HB CYS 47 2HB CYS 47 0.208 -3.678 -0.833 306 2HB CYS 47 1HB CYS 47 -1.234 -2.848 -0.312 307 H LYS 48 H LYS 48 -2.391 -2.123 -2.691 308 HA LYS 48 HA LYS 48 -3.452 0.486 -1.842 309 1HB LYS 48 2HB LYS 48 -4.097 1.165 -4.132 310 2HB LYS 48 1HB LYS 48 -2.361 0.973 -4.092 311 1HG LYS 48 2HG LYS 48 -2.652 -1.330 -5.113 312 2HG LYS 48 1HG LYS 48 -4.385 -1.033 -5.223 313 1HD LYS 48 2HD LYS 48 -3.918 1.025 -6.583 314 2HD LYS 48 1HD LYS 48 -2.196 0.668 -6.515 315 1HE LYS 48 2HE LYS 48 -2.689 -1.550 -7.677 316 2HE LYS 48 1HE LYS 48 -4.368 -1.052 -7.808 317 1HZ LYS 48 2HZ LYS 48 -2.761 1.068 -8.761 318 2HZ LYS 48 1HZ LYS 48 -2.241 -0.357 -9.517 319 3HZ LYS 48 3HZ LYS 48 -3.859 0.105 -9.627 320 H GLN 49 H GLN 49 -5.898 0.413 -2.326 321 HA GLN 49 HA GLN 49 -6.827 -2.069 -1.537 322 1HB GLN 49 2HB GLN 49 -7.521 0.621 -1.269 323 2HB GLN 49 1HB GLN 49 -8.636 0.099 -2.533 324 1HG GLN 49 2HG GLN 49 -9.133 -1.804 -1.264 325 2HG GLN 49 1HG GLN 49 -8.061 -1.293 0.028 326 1HE2 GLN 49 2HE2 GLN 49 -11.687 -0.131 0.610 327 2HE2 GLN 49 1HE2 GLN 49 -11.174 -1.583 -0.120 No H/Q in entry = 327 Start of MODEL 13 Raw file had 333 H/Q atoms Start of MODEL 13 1 1H GLY 1 3H GLY 1 -2.007 6.652 9.547 2 2H GLY 1 2H GLY 1 -3.687 6.456 9.387 3 3H GLY 1 1H GLY 1 -2.850 5.664 10.642 4 1HA GLY 1 2HA GLY 1 -2.439 3.911 9.307 5 2HA GLY 1 1HA GLY 1 -3.311 4.746 7.998 6 H VAL 2 H VAL 2 -1.191 3.465 6.946 7 HA VAL 2 HA VAL 2 0.849 5.620 6.677 8 HB VAL 2 HB VAL 2 1.576 2.682 6.478 9 1HG1 VAL 2 2HG1 VAL 2 3.228 5.201 6.994 10 2HG1 VAL 2 1HG1 VAL 2 3.883 3.581 6.880 11 3HG1 VAL 2 3HG1 VAL 2 3.152 4.320 5.477 12 1HG2 VAL 2 1HG2 VAL 2 1.802 4.405 8.984 13 2HG2 VAL 2 3HG2 VAL 2 0.738 3.019 8.805 14 3HG2 VAL 2 2HG2 VAL 2 2.473 2.794 8.792 15 H SER 3 H SER 3 1.373 6.061 4.719 16 HA SER 3 HA SER 3 0.247 4.530 2.443 17 1HB SER 3 2HB SER 3 0.858 7.490 2.775 18 2HB SER 3 1HB SER 3 0.234 6.775 1.299 19 HG SER 3 HG SER 3 -1.649 6.577 2.223 20 H CYS 4 H CYS 4 1.524 5.140 0.460 21 HA CYS 4 HA CYS 4 4.276 5.765 0.520 22 1HB CYS 4 2HB CYS 4 4.942 3.358 -0.290 23 2HB CYS 4 1HB CYS 4 4.888 3.676 1.417 24 H LEU 5 H LEU 5 5.044 5.441 -1.774 25 HA LEU 5 HA LEU 5 2.825 5.910 -3.584 26 1HB LEU 5 2HB LEU 5 4.529 6.556 -5.060 27 2HB LEU 5 1HB LEU 5 4.834 7.284 -3.529 28 HG LEU 5 HG LEU 5 6.270 4.874 -3.335 29 1HD1 LEU 5 2HD1 LEU 5 6.525 5.905 -6.194 30 2HD1 LEU 5 1HD1 LEU 5 7.542 4.676 -5.462 31 3HD1 LEU 5 3HD1 LEU 5 5.833 4.373 -5.705 32 1HD2 LEU 5 3HD2 LEU 5 7.018 7.135 -2.649 33 2HD2 LEU 5 2HD2 LEU 5 8.259 6.332 -3.605 34 3HD2 LEU 5 1HD2 LEU 5 7.241 7.562 -4.342 35 H CYS 6 H CYS 6 2.495 4.676 -5.439 36 HA CYS 6 HA CYS 6 3.265 1.828 -5.123 37 1HB CYS 6 2HB CYS 6 1.018 3.285 -6.490 38 2HB CYS 6 1HB CYS 6 1.464 1.736 -7.111 39 H ASP 7 H ASP 7 4.006 0.812 -7.293 40 HA ASP 7 HA ASP 7 6.074 2.405 -8.411 41 1HB ASP 7 2HB ASP 7 4.670 -0.096 -9.520 42 2HB ASP 7 1HB ASP 7 6.130 0.580 -10.217 43 H SER 8 H SER 8 2.800 2.245 -9.060 44 HA SER 8 HA SER 8 2.570 3.290 -11.690 45 1HB SER 8 2HB SER 8 0.288 4.203 -10.582 46 2HB SER 8 1HB SER 8 0.526 2.451 -10.722 47 HG SER 8 HG SER 8 1.076 4.130 -8.450 48 H ASP 9 H ASP 9 3.482 4.689 -8.772 49 HA ASP 9 HA ASP 9 3.076 7.451 -9.622 50 1HB ASP 9 2HB ASP 9 4.319 6.256 -7.097 51 2HB ASP 9 1HB ASP 9 3.943 7.954 -7.276 52 H GLY 10 H GLY 10 5.144 5.325 -10.341 53 1HA GLY 10 2HA GLY 10 7.354 5.192 -11.140 54 2HA GLY 10 1HA GLY 10 7.031 6.805 -11.720 55 HA PRO 11 HA PRO 11 10.840 6.880 -9.555 56 1HB PRO 11 2HB PRO 11 12.019 9.057 -10.598 57 2HB PRO 11 1HB PRO 11 11.526 7.715 -11.640 58 1HG PRO 11 2HG PRO 11 9.902 10.252 -10.998 59 2HG PRO 11 1HG PRO 11 10.356 9.655 -12.596 60 1HD PRO 11 2HD PRO 11 7.914 9.011 -11.450 61 2HD PRO 11 1HD PRO 11 8.777 7.847 -12.482 62 H SER 12 H SER 12 11.906 7.607 -7.737 63 HA SER 12 HA SER 12 10.400 9.508 -6.099 64 1HB SER 12 2HB SER 12 12.157 8.766 -4.439 65 2HB SER 12 1HB SER 12 10.979 7.574 -5.081 66 HG SER 12 HG SER 12 13.734 7.911 -5.682 67 H VAL 13 H VAL 13 10.868 11.064 -7.381 68 HA VAL 13 HA VAL 13 13.581 12.379 -7.324 69 HB VAL 13 HB VAL 13 11.090 13.416 -8.688 70 1HG1 VAL 13 1HG1 VAL 13 14.052 13.854 -9.325 71 2HG1 VAL 13 3HG1 VAL 13 12.719 14.527 -10.251 72 3HG1 VAL 13 2HG1 VAL 13 12.984 15.043 -8.602 73 1HG2 VAL 13 3HG2 VAL 13 13.149 11.482 -9.880 74 2HG2 VAL 13 2HG2 VAL 13 11.461 11.118 -9.559 75 3HG2 VAL 13 1HG2 VAL 13 11.887 12.272 -10.808 76 H ARG 14 H ARG 14 11.819 12.039 -5.105 77 HA ARG 14 HA ARG 14 11.195 13.065 -3.150 78 1HB ARG 14 2HB ARG 14 13.384 14.198 -3.438 79 2HB ARG 14 1HB ARG 14 12.688 15.407 -4.476 80 1HG ARG 14 2HG ARG 14 11.606 15.086 -1.710 81 2HG ARG 14 1HG ARG 14 13.162 15.862 -1.959 82 1HD ARG 14 2HD ARG 14 12.030 17.421 -3.670 83 2HD ARG 14 1HD ARG 14 10.477 16.776 -3.188 84 HE ARG 14 HE ARG 14 11.711 17.586 -0.788 85 1HH1 ARG 14 2HH1 ARG 14 12.891 19.612 -2.461 86 2HH1 ARG 14 1HH1 ARG 14 11.771 20.924 -2.469 87 1HH2 ARG 14 1HH2 ARG 14 9.214 18.700 -1.311 88 2HH2 ARG 14 2HH2 ARG 14 9.476 20.350 -1.733 89 H GLY 15 H GLY 15 9.576 14.556 -2.292 90 1HA GLY 15 2HA GLY 15 7.500 15.714 -2.431 91 2HA GLY 15 1HA GLY 15 8.023 16.289 -4.024 92 H ASN 16 H ASN 16 7.935 12.975 -3.148 93 HA ASN 16 HA ASN 16 6.275 12.255 -5.394 94 1HB ASN 16 2HB ASN 16 6.509 9.905 -4.381 95 2HB ASN 16 1HB ASN 16 8.043 10.725 -4.638 96 1HD2 ASN 16 2HD2 ASN 16 7.025 9.808 -0.898 97 2HD2 ASN 16 1HD2 ASN 16 6.090 9.260 -2.214 98 H THR 17 H THR 17 4.504 10.718 -5.163 99 HA THR 17 HA THR 17 2.390 11.826 -3.523 100 HB THR 17 HB THR 17 1.102 10.319 -5.343 101 HG1 THR 17 HG1 THR 17 2.536 9.237 -6.438 102 1HG2 THR 17 2HG2 THR 17 1.516 12.921 -5.570 103 2HG2 THR 17 1HG2 THR 17 3.043 12.510 -6.332 104 3HG2 THR 17 3HG2 THR 17 1.529 12.042 -7.087 105 H LEU 18 H LEU 18 1.608 10.832 -1.731 106 HA LEU 18 HA LEU 18 2.288 8.010 -1.204 107 1HB LEU 18 2HB LEU 18 1.235 10.388 0.378 108 2HB LEU 18 1HB LEU 18 0.877 8.798 0.983 109 HG LEU 18 HG LEU 18 3.252 8.228 0.698 110 1HD1 LEU 18 1HD1 LEU 18 3.657 11.216 0.253 111 2HD1 LEU 18 3HD1 LEU 18 4.962 10.088 0.576 112 3HD1 LEU 18 2HD1 LEU 18 4.026 9.935 -0.888 113 1HD2 LEU 18 3HD2 LEU 18 2.692 10.541 2.626 114 2HD2 LEU 18 2HD2 LEU 18 2.455 8.836 2.972 115 3HD2 LEU 18 1HD2 LEU 18 4.072 9.471 2.769 116 H SER 19 H SER 19 0.979 7.757 -3.225 117 HA SER 19 HA SER 19 -1.920 7.844 -2.893 118 1HB SER 19 2HB SER 19 -0.838 8.116 -5.177 119 2HB SER 19 1HB SER 19 -0.384 6.411 -5.133 120 HG SER 19 HG SER 19 -2.866 6.369 -4.371 121 H GLY 20 H GLY 20 0.413 5.226 -2.288 122 1HA GLY 20 2HA GLY 20 -1.737 3.321 -2.292 123 2HA GLY 20 1HA GLY 20 -0.041 2.947 -2.090 124 H THR 21 H THR 21 -0.921 1.539 -0.287 125 HA THR 21 HA THR 21 -0.900 3.004 2.193 126 HB THR 21 HB THR 21 -2.629 0.573 1.889 127 HG1 THR 21 HG1 THR 21 -2.986 3.072 0.740 128 1HG2 THR 21 3HG2 THR 21 -2.223 1.645 4.168 129 2HG2 THR 21 2HG2 THR 21 -2.952 3.120 3.562 130 3HG2 THR 21 1HG2 THR 21 -3.917 1.659 3.718 131 H LEU 22 H LEU 22 0.256 1.961 3.521 132 HA LEU 22 HA LEU 22 1.637 -0.512 2.591 133 1HB LEU 22 2HB LEU 22 3.141 1.080 3.030 134 2HB LEU 22 1HB LEU 22 2.443 1.671 4.524 135 HG LEU 22 HG LEU 22 3.200 -1.153 4.859 136 1HD1 LEU 22 2HD1 LEU 22 4.620 -0.856 2.835 137 2HD1 LEU 22 1HD1 LEU 22 5.422 0.499 3.600 138 3HD1 LEU 22 3HD1 LEU 22 5.593 -1.110 4.273 139 1HD2 LEU 22 2HD2 LEU 22 3.240 0.643 6.597 140 2HD2 LEU 22 1HD2 LEU 22 4.767 -0.226 6.522 141 3HD2 LEU 22 3HD2 LEU 22 4.625 1.366 5.796 142 H TRP 23 H TRP 23 1.392 -2.220 3.559 143 HA TRP 23 HA TRP 23 -0.379 -2.424 5.947 144 1HB TRP 23 2HB TRP 23 0.003 -4.150 3.492 145 2HB TRP 23 1HB TRP 23 -0.664 -4.884 4.960 146 HD1 TRP 23 HD1 TRP 23 -1.702 -2.532 2.072 147 HE1 TRP 23 HE1 TRP 23 -4.040 -1.781 2.597 148 HE3 TRP 23 HE3 TRP 23 -2.151 -4.341 6.749 149 HZ2 TRP 23 HZ2 TRP 23 -5.959 -1.875 4.748 150 HZ3 TRP 23 HZ3 TRP 23 -4.224 -3.990 8.034 151 HH2 TRP 23 HH2 TRP 23 -6.129 -2.774 7.037 152 H LEU 24 H LEU 24 0.372 -3.104 7.675 153 HA LEU 24 HA LEU 24 3.136 -4.039 7.970 154 1HB LEU 24 2HB LEU 24 1.246 -3.782 10.318 155 2HB LEU 24 1HB LEU 24 2.949 -3.412 10.223 156 HG LEU 24 HG LEU 24 0.781 -1.818 8.842 157 1HD1 LEU 24 3HD1 LEU 24 0.663 -1.556 11.316 158 2HD1 LEU 24 2HD1 LEU 24 2.372 -1.174 11.372 159 3HD1 LEU 24 1HD1 LEU 24 1.253 -0.072 10.594 160 1HD2 LEU 24 2HD2 LEU 24 3.762 -1.237 9.216 161 2HD2 LEU 24 1HD2 LEU 24 2.990 -1.654 7.696 162 3HD2 LEU 24 3HD2 LEU 24 2.608 -0.137 8.486 163 H TYR 25 H TYR 25 0.182 -5.228 7.596 164 HA TYR 25 HA TYR 25 0.180 -7.603 9.244 165 1HB TYR 25 2HB TYR 25 -1.125 -7.017 6.537 166 2HB TYR 25 1HB TYR 25 -1.409 -8.492 7.343 167 HD1 TYR 25 HD2 TYR 25 -1.176 -6.096 9.989 168 HD2 TYR 25 HD1 TYR 25 -3.784 -7.532 6.942 169 HE1 TYR 25 HE2 TYR 25 -3.087 -5.293 11.243 170 HE2 TYR 25 HE1 TYR 25 -5.710 -6.716 8.208 171 HH TYR 25 HH TYR 25 -5.323 -4.961 11.275 172 HA PRO 26 HA PRO 26 3.486 -9.561 7.865 173 1HB PRO 26 2HB PRO 26 2.971 -12.283 7.875 174 2HB PRO 26 1HB PRO 26 3.012 -11.321 9.354 175 1HG PRO 26 2HG PRO 26 0.562 -12.046 7.638 176 2HG PRO 26 1HG PRO 26 0.753 -12.254 9.379 177 1HD PRO 26 2HD PRO 26 -0.532 -10.068 8.415 178 2HD PRO 26 1HD PRO 26 0.580 -9.875 9.790 179 H SER 27 H SER 27 0.958 -9.890 5.849 180 HA SER 27 HA SER 27 2.755 -10.691 3.569 181 1HB SER 27 2HB SER 27 0.580 -11.562 2.543 182 2HB SER 27 1HB SER 27 1.281 -12.524 3.853 183 HG SER 27 HG SER 27 -0.579 -12.173 4.804 184 H GLY 28 H GLY 28 1.316 -8.198 4.847 185 1HA GLY 28 2HA GLY 28 1.072 -6.052 3.981 186 2HA GLY 28 1HA GLY 28 1.330 -6.741 2.383 187 H CYS 29 H CYS 29 -0.089 -6.441 1.171 188 HA CYS 29 HA CYS 29 -2.473 -5.327 1.318 189 1HB CYS 29 2HB CYS 29 -1.058 -6.379 -0.700 190 2HB CYS 29 1HB CYS 29 -2.383 -7.513 -0.663 191 HA PRO 30 HA PRO 30 -4.809 -8.594 3.436 192 1HB PRO 30 2HB PRO 30 -6.714 -6.965 4.520 193 2HB PRO 30 1HB PRO 30 -5.088 -7.150 5.186 194 1HG PRO 30 2HG PRO 30 -6.154 -4.803 3.595 195 2HG PRO 30 1HG PRO 30 -4.922 -4.900 4.833 196 1HD PRO 30 2HD PRO 30 -4.521 -4.868 2.014 197 2HD PRO 30 1HD PRO 30 -3.282 -5.143 3.260 198 H SER 31 H SER 31 -6.211 -9.752 2.506 199 HA SER 31 HA SER 31 -7.312 -9.573 0.032 200 1HB SER 31 2HB SER 31 -8.729 -10.969 2.398 201 2HB SER 31 1HB SER 31 -8.652 -11.551 0.721 202 HG SER 31 HG SER 31 -6.802 -12.455 1.348 203 H GLY 32 H GLY 32 -8.285 -8.049 -0.669 204 1HA GLY 32 2HA GLY 32 -10.723 -7.171 -0.876 205 2HA GLY 32 1HA GLY 32 -10.386 -6.545 0.759 206 H TRP 33 H TRP 33 -7.403 -6.666 -0.560 207 HA TRP 33 HA TRP 33 -7.492 -3.979 -1.662 208 1HB TRP 33 2HB TRP 33 -5.429 -5.594 0.017 209 2HB TRP 33 1HB TRP 33 -4.952 -4.146 -0.818 210 HD1 TRP 33 HD1 TRP 33 -7.875 -5.012 1.677 211 HE1 TRP 33 HE1 TRP 33 -8.076 -2.890 3.018 212 HE3 TRP 33 HE3 TRP 33 -4.244 -2.262 -0.449 213 HZ2 TRP 33 HZ2 TRP 33 -6.835 -0.213 3.215 214 HZ3 TRP 33 HZ3 TRP 33 -3.765 -0.001 0.254 215 HH2 TRP 33 HH2 TRP 33 -5.024 1.035 2.030 216 H HIS 34 H HIS 34 -4.939 -4.295 -2.818 217 HA HIS 34 HA HIS 34 -5.246 -6.497 -4.657 218 1HB HIS 34 2HB HIS 34 -5.212 -3.538 -5.379 219 2HB HIS 34 1HB HIS 34 -4.892 -4.780 -6.603 220 HD1 HIS 34 HD1 HIS 34 -7.719 -3.164 -5.026 221 HD2 HIS 34 HD2 HIS 34 -6.967 -6.812 -6.674 222 HE1 HIS 34 HE1 HIS 34 -9.912 -4.155 -5.515 223 H ASN 35 H ASN 35 -3.106 -4.366 -5.976 224 HA ASN 35 HA ASN 35 -0.809 -4.810 -4.384 225 1HB ASN 35 2HB ASN 35 0.363 -6.572 -5.772 226 2HB ASN 35 1HB ASN 35 -1.085 -7.205 -5.023 227 1HD2 ASN 35 2HD2 ASN 35 -1.055 -6.852 -9.091 228 2HD2 ASN 35 1HD2 ASN 35 0.044 -5.891 -8.230 229 H CYS 36 H CYS 36 0.818 -3.528 -4.973 230 HA CYS 36 HA CYS 36 0.991 -2.706 -7.847 231 1HB CYS 36 2HB CYS 36 1.104 -0.377 -7.263 232 2HB CYS 36 1HB CYS 36 -0.396 -1.027 -6.671 233 H LYS 37 H LYS 37 2.428 -2.204 -4.661 234 HA LYS 37 HA LYS 37 5.084 -1.994 -5.826 235 1HB LYS 37 2HB LYS 37 4.034 -1.890 -3.016 236 2HB LYS 37 1HB LYS 37 5.696 -1.761 -3.314 237 1HG LYS 37 2HG LYS 37 3.555 0.106 -4.324 238 2HG LYS 37 1HG LYS 37 4.671 0.511 -3.036 239 1HD LYS 37 2HD LYS 37 5.421 0.089 -5.948 240 2HD LYS 37 1HD LYS 37 5.496 1.585 -5.044 241 1HE LYS 37 2HE LYS 37 7.278 0.750 -3.606 242 2HE LYS 37 1HE LYS 37 7.186 -0.854 -4.315 243 1HZ LYS 37 3HZ LYS 37 7.465 0.979 -6.402 244 2HZ LYS 37 2HZ LYS 37 8.677 1.324 -5.270 245 3HZ LYS 37 1HZ LYS 37 8.480 -0.214 -6.004 246 H ALA 38 H ALA 38 4.638 -4.187 -6.664 247 HA ALA 38 HA ALA 38 4.762 -6.450 -4.864 248 1HB ALA 38 2HB ALA 38 5.602 -6.256 -7.797 249 2HB ALA 38 1HB ALA 38 5.342 -7.752 -6.918 250 3HB ALA 38 3HB ALA 38 3.989 -6.683 -7.246 251 H HIS 39 H HIS 39 6.943 -4.144 -5.240 252 HA HIS 39 HA HIS 39 9.321 -5.908 -4.865 253 1HB HIS 39 2HB HIS 39 9.042 -3.148 -6.071 254 2HB HIS 39 1HB HIS 39 10.569 -3.735 -5.449 255 HD1 HIS 39 HD1 HIS 39 11.600 -4.037 -7.777 256 HD2 HIS 39 HD2 HIS 39 8.100 -6.121 -7.484 257 HE1 HIS 39 HE1 HIS 39 11.457 -5.470 -9.786 258 H GLY 40 H GLY 40 7.404 -3.765 -3.016 259 1HA GLY 40 2HA GLY 40 8.267 -3.948 -0.578 260 2HA GLY 40 1HA GLY 40 9.716 -3.222 -1.237 261 HA PRO 41 HA PRO 41 10.489 -1.294 -0.152 262 1HB PRO 41 2HB PRO 41 10.514 -0.123 2.299 263 2HB PRO 41 1HB PRO 41 10.054 0.805 0.862 264 1HG PRO 41 2HG PRO 41 8.171 -0.666 2.808 265 2HG PRO 41 1HG PRO 41 8.116 1.029 2.341 266 1HD PRO 41 2HD PRO 41 6.607 -0.888 1.018 267 2HD PRO 41 1HD PRO 41 7.252 0.506 0.132 268 H THR 42 H THR 42 11.932 -1.953 1.716 269 HA THR 42 HA THR 42 11.346 -4.730 2.319 270 HB THR 42 HB THR 42 13.792 -3.161 3.306 271 HG1 THR 42 HG1 THR 42 14.210 -4.097 0.873 272 1HG2 THR 42 2HG2 THR 42 13.458 -5.924 1.970 273 2HG2 THR 42 1HG2 THR 42 14.946 -5.285 2.667 274 3HG2 THR 42 3HG2 THR 42 13.590 -5.685 3.702 275 H ILE 43 H ILE 43 9.758 -2.610 3.689 276 HA ILE 43 HA ILE 43 9.972 -3.693 6.433 277 HB ILE 43 HB ILE 43 9.869 -0.655 5.938 278 1HG1 ILE 43 2HG1 ILE 43 12.222 -2.341 6.980 279 2HG1 ILE 43 1HG1 ILE 43 12.173 -1.586 5.403 280 1HG2 ILE 43 2HG2 ILE 43 8.723 -1.459 8.022 281 2HG2 ILE 43 1HG2 ILE 43 10.193 -2.277 8.523 282 3HG2 ILE 43 3HG2 ILE 43 10.135 -0.527 8.438 283 1HD1 ILE 43 2HD1 ILE 43 12.024 0.665 6.471 284 2HD1 ILE 43 1HD1 ILE 43 12.145 -0.087 8.055 285 3HD1 ILE 43 3HD1 ILE 43 13.482 -0.196 6.935 286 H GLY 44 H GLY 44 7.983 -4.628 6.208 287 1HA GLY 44 2HA GLY 44 5.580 -4.621 6.386 288 2HA GLY 44 1HA GLY 44 5.599 -2.863 6.114 289 H TRP 45 H TRP 45 3.772 -3.761 4.432 290 HA TRP 45 HA TRP 45 5.241 -4.320 1.850 291 1HB TRP 45 2HB TRP 45 2.451 -5.122 2.535 292 2HB TRP 45 1HB TRP 45 3.290 -5.556 1.064 293 HD1 TRP 45 HD1 TRP 45 3.594 -6.318 4.943 294 HE1 TRP 45 HE1 TRP 45 4.394 -8.714 5.029 295 HE3 TRP 45 HE3 TRP 45 4.222 -7.271 0.030 296 HZ2 TRP 45 HZ2 TRP 45 5.196 -10.834 3.312 297 HZ3 TRP 45 HZ3 TRP 45 5.017 -9.490 -0.745 298 HH2 TRP 45 HH2 TRP 45 5.507 -11.264 0.896 299 H CYS 46 H CYS 46 4.408 -3.135 -0.027 300 HA CYS 46 HA CYS 46 2.494 -0.976 0.779 301 1HB CYS 46 2HB CYS 46 4.899 -1.049 -1.021 302 2HB CYS 46 1HB CYS 46 3.607 0.072 -1.397 303 H CYS 47 H CYS 47 0.632 -0.957 -0.136 304 HA CYS 47 HA CYS 47 0.196 -2.165 -2.765 305 1HB CYS 47 2HB CYS 47 -0.011 -3.944 -0.887 306 2HB CYS 47 1HB CYS 47 -1.457 -3.102 -0.383 307 H LYS 48 H LYS 48 -2.511 -2.240 -2.759 308 HA LYS 48 HA LYS 48 -3.495 0.357 -1.747 309 1HB LYS 48 2HB LYS 48 -4.147 1.046 -4.118 310 2HB LYS 48 1HB LYS 48 -2.416 1.007 -3.875 311 1HG LYS 48 2HG LYS 48 -2.061 -0.944 -5.094 312 2HG LYS 48 1HG LYS 48 -3.692 -1.548 -4.898 313 1HD LYS 48 2HD LYS 48 -3.009 0.936 -6.507 314 2HD LYS 48 1HD LYS 48 -3.083 -0.662 -7.216 315 1HE LYS 48 2HE LYS 48 -5.442 -0.916 -6.758 316 2HE LYS 48 1HE LYS 48 -5.475 0.396 -5.603 317 1HZ LYS 48 3HZ LYS 48 -4.552 1.386 -8.072 318 2HZ LYS 48 2HZ LYS 48 -6.003 0.520 -8.330 319 3HZ LYS 48 1HZ LYS 48 -5.955 1.786 -7.188 320 H GLN 49 H GLN 49 -5.949 0.388 -2.057 321 HA GLN 49 HA GLN 49 -6.804 -2.218 -1.709 322 1HB GLN 49 2HB GLN 49 -7.693 0.309 -0.861 323 2HB GLN 49 1HB GLN 49 -8.835 -0.037 -2.175 324 1HG GLN 49 2HG GLN 49 -8.807 -2.378 -1.284 325 2HG GLN 49 1HG GLN 49 -8.078 -1.685 0.151 326 1HE2 GLN 49 2HE2 GLN 49 -11.790 -2.133 0.436 327 2HE2 GLN 49 1HE2 GLN 49 -10.585 -3.147 -0.235 No H/Q in entry = 327 Start of MODEL 14 Raw file had 333 H/Q atoms Start of MODEL 14 1 1H GLY 1 1H GLY 1 -2.534 6.537 9.720 2 2H GLY 1 3H GLY 1 -4.190 6.333 9.396 3 3H GLY 1 2H GLY 1 -3.451 5.453 10.651 4 1HA GLY 1 2HA GLY 1 -2.889 3.817 9.241 5 2HA GLY 1 1HA GLY 1 -3.664 4.730 7.924 6 H VAL 2 H VAL 2 -1.499 3.587 6.930 7 HA VAL 2 HA VAL 2 0.477 5.774 6.760 8 HB VAL 2 HB VAL 2 1.373 2.867 6.982 9 1HG1 VAL 2 3HG1 VAL 2 2.882 5.512 7.204 10 2HG1 VAL 2 2HG1 VAL 2 3.610 3.924 7.350 11 3HG1 VAL 2 1HG1 VAL 2 2.918 4.424 5.826 12 1HG2 VAL 2 3HG2 VAL 2 1.387 4.928 9.229 13 2HG2 VAL 2 2HG2 VAL 2 0.404 3.474 9.205 14 3HG2 VAL 2 1HG2 VAL 2 2.145 3.344 9.314 15 H SER 3 H SER 3 1.307 5.905 4.671 16 HA SER 3 HA SER 3 0.603 3.805 2.763 17 1HB SER 3 2HB SER 3 0.013 6.807 2.571 18 2HB SER 3 1HB SER 3 -0.141 5.701 1.237 19 HG SER 3 HG SER 3 -1.951 5.115 2.043 20 H CYS 4 H CYS 4 1.513 4.547 0.553 21 HA CYS 4 HA CYS 4 4.094 5.848 0.605 22 1HB CYS 4 2HB CYS 4 5.112 3.503 -0.218 23 2HB CYS 4 1HB CYS 4 5.085 3.964 1.463 24 H LEU 5 H LEU 5 5.134 5.671 -1.598 25 HA LEU 5 HA LEU 5 3.281 6.151 -3.679 26 1HB LEU 5 2HB LEU 5 5.814 6.927 -3.067 27 2HB LEU 5 1HB LEU 5 6.202 5.573 -4.118 28 HG LEU 5 HG LEU 5 4.339 7.782 -4.807 29 1HD1 LEU 5 1HD1 LEU 5 7.307 7.464 -5.460 30 2HD1 LEU 5 3HD1 LEU 5 6.330 8.723 -6.170 31 3HD1 LEU 5 2HD1 LEU 5 6.637 8.719 -4.435 32 1HD2 LEU 5 1HD2 LEU 5 5.918 5.803 -6.567 33 2HD2 LEU 5 3HD2 LEU 5 4.187 5.747 -6.308 34 3HD2 LEU 5 2HD2 LEU 5 4.898 7.057 -7.222 35 H CYS 6 H CYS 6 2.467 4.813 -5.168 36 HA CYS 6 HA CYS 6 3.282 1.960 -5.108 37 1HB CYS 6 2HB CYS 6 0.836 3.432 -5.812 38 2HB CYS 6 1HB CYS 6 1.113 1.997 -6.753 39 H ASP 7 H ASP 7 3.603 0.822 -7.092 40 HA ASP 7 HA ASP 7 5.312 2.056 -9.028 41 1HB ASP 7 2HB ASP 7 4.198 -0.696 -8.588 42 2HB ASP 7 1HB ASP 7 4.479 -0.311 -10.264 43 H SER 8 H SER 8 2.024 2.275 -8.853 44 HA SER 8 HA SER 8 1.714 2.623 -11.808 45 1HB SER 8 2HB SER 8 -0.804 2.569 -11.178 46 2HB SER 8 1HB SER 8 0.063 1.045 -11.017 47 HG SER 8 HG SER 8 -0.096 2.865 -8.828 48 H ASP 9 H ASP 9 2.685 4.434 -9.470 49 HA ASP 9 HA ASP 9 0.965 6.742 -10.079 50 1HB ASP 9 2HB ASP 9 2.985 6.417 -7.850 51 2HB ASP 9 1HB ASP 9 1.729 7.633 -7.917 52 H GLY 10 H GLY 10 3.553 5.598 -11.222 53 1HA GLY 10 2HA GLY 10 4.638 7.035 -12.976 54 2HA GLY 10 1HA GLY 10 4.847 8.236 -11.705 55 HA PRO 11 HA PRO 11 8.764 5.929 -11.866 56 1HB PRO 11 2HB PRO 11 10.504 7.945 -11.428 57 2HB PRO 11 1HB PRO 11 9.602 7.882 -12.947 58 1HG PRO 11 2HG PRO 11 8.924 9.492 -10.419 59 2HG PRO 11 1HG PRO 11 8.997 10.059 -12.086 60 1HD PRO 11 2HD PRO 11 6.614 9.268 -10.885 61 2HD PRO 11 1HD PRO 11 6.874 9.121 -12.638 62 H SER 12 H SER 12 10.702 5.676 -10.188 63 HA SER 12 HA SER 12 9.414 5.456 -7.558 64 1HB SER 12 2HB SER 12 11.943 4.409 -7.269 65 2HB SER 12 1HB SER 12 10.578 3.478 -7.920 66 HG SER 12 HG SER 12 11.924 3.394 -9.608 67 H VAL 13 H VAL 13 9.563 7.122 -6.214 68 HA VAL 13 HA VAL 13 12.042 8.366 -5.473 69 HB VAL 13 HB VAL 13 11.783 9.541 -7.646 70 1HG1 VAL 13 2HG1 VAL 13 9.354 9.153 -7.986 71 2HG1 VAL 13 1HG1 VAL 13 8.974 10.305 -6.717 72 3HG1 VAL 13 3HG1 VAL 13 9.739 10.848 -8.200 73 1HG2 VAL 13 2HG2 VAL 13 12.548 11.052 -5.793 74 2HG2 VAL 13 1HG2 VAL 13 11.651 11.889 -7.038 75 3HG2 VAL 13 3HG2 VAL 13 10.877 11.551 -5.519 76 H ARG 14 H ARG 14 11.271 10.479 -4.071 77 HA ARG 14 HA ARG 14 8.730 9.804 -2.682 78 1HB ARG 14 2HB ARG 14 9.973 10.373 -0.518 79 2HB ARG 14 1HB ARG 14 10.506 8.884 -1.272 80 1HG ARG 14 2HG ARG 14 12.429 10.126 -2.316 81 2HG ARG 14 1HG ARG 14 11.889 11.600 -1.528 82 1HD ARG 14 2HD ARG 14 12.263 10.610 0.692 83 2HD ARG 14 1HD ARG 14 12.661 9.052 -0.021 84 HE ARG 14 HE ARG 14 14.302 11.519 -0.567 85 1HH1 ARG 14 1HH2 ARG 14 14.885 9.055 -2.022 86 2HH1 ARG 14 2HH2 ARG 14 16.136 8.297 -1.113 87 1HH2 ARG 14 2HH1 ARG 14 15.365 10.330 1.711 88 2HH2 ARG 14 1HH1 ARG 14 16.425 9.080 1.188 89 H GLY 15 H GLY 15 7.561 11.627 -2.310 90 1HA GLY 15 2HA GLY 15 7.746 14.139 -1.730 91 2HA GLY 15 1HA GLY 15 8.768 14.247 -3.169 92 H ASN 16 H ASN 16 7.217 12.165 -4.451 93 HA ASN 16 HA ASN 16 5.352 13.712 -5.973 94 1HB ASN 16 2HB ASN 16 6.382 11.773 -7.010 95 2HB ASN 16 1HB ASN 16 5.911 10.721 -5.686 96 1HD2 ASN 16 2HD2 ASN 16 3.119 9.785 -7.588 97 2HD2 ASN 16 1HD2 ASN 16 4.437 9.246 -6.667 98 H THR 17 H THR 17 4.529 10.861 -4.192 99 HA THR 17 HA THR 17 2.748 11.944 -2.304 100 HB THR 17 HB THR 17 1.307 12.621 -4.311 101 HG1 THR 17 HG1 THR 17 -0.412 10.916 -3.474 102 1HG2 THR 17 2HG2 THR 17 1.057 9.587 -4.749 103 2HG2 THR 17 1HG2 THR 17 0.222 10.835 -5.653 104 3HG2 THR 17 3HG2 THR 17 1.953 10.659 -5.803 105 H LEU 18 H LEU 18 0.994 9.970 -1.919 106 HA LEU 18 HA LEU 18 2.375 7.363 -2.214 107 1HB LEU 18 2HB LEU 18 2.100 6.959 0.242 108 2HB LEU 18 1HB LEU 18 3.403 8.028 -0.216 109 HG LEU 18 HG LEU 18 0.687 8.927 0.766 110 1HD1 LEU 18 3HD1 LEU 18 1.950 7.576 2.505 111 2HD1 LEU 18 2HD1 LEU 18 3.356 8.583 2.266 112 3HD1 LEU 18 1HD1 LEU 18 1.903 9.261 2.984 113 1HD2 LEU 18 3HD2 LEU 18 3.384 10.416 0.626 114 2HD2 LEU 18 2HD2 LEU 18 1.991 10.778 -0.375 115 3HD2 LEU 18 1HD2 LEU 18 1.917 11.059 1.332 116 H SER 19 H SER 19 0.358 7.789 -3.593 117 HA SER 19 HA SER 19 -2.246 7.661 -2.873 118 1HB SER 19 2HB SER 19 -1.266 5.884 -5.116 119 2HB SER 19 1HB SER 19 -2.591 7.054 -5.128 120 HG SER 19 HG SER 19 -0.072 7.395 -5.772 121 H GLY 20 H GLY 20 -0.043 4.855 -2.697 122 1HA GLY 20 2HA GLY 20 -2.245 3.077 -2.317 123 2HA GLY 20 1HA GLY 20 -0.560 2.635 -2.136 124 H THR 21 H THR 21 -0.997 1.459 -0.127 125 HA THR 21 HA THR 21 -1.049 3.120 2.193 126 HB THR 21 HB THR 21 -2.806 0.677 1.963 127 HG1 THR 21 HG1 THR 21 -3.191 3.260 1.080 128 1HG2 THR 21 3HG2 THR 21 -2.768 2.999 3.937 129 2HG2 THR 21 2HG2 THR 21 -3.838 1.601 4.012 130 3HG2 THR 21 1HG2 THR 21 -2.114 1.405 4.276 131 H LEU 22 H LEU 22 0.063 1.976 3.684 132 HA LEU 22 HA LEU 22 1.609 -0.354 2.633 133 1HB LEU 22 2HB LEU 22 3.039 1.287 3.154 134 2HB LEU 22 1HB LEU 22 2.264 1.817 4.624 135 HG LEU 22 HG LEU 22 3.225 -0.984 4.880 136 1HD1 LEU 22 2HD1 LEU 22 5.337 1.001 3.958 137 2HD1 LEU 22 1HD1 LEU 22 5.642 -0.630 4.532 138 3HD1 LEU 22 3HD1 LEU 22 4.788 -0.372 3.017 139 1HD2 LEU 22 1HD2 LEU 22 2.914 0.668 6.722 140 2HD2 LEU 22 3HD2 LEU 22 4.537 -0.010 6.726 141 3HD2 LEU 22 2HD2 LEU 22 4.257 1.608 6.101 142 H TRP 23 H TRP 23 1.582 -2.147 3.604 143 HA TRP 23 HA TRP 23 -0.255 -2.446 5.951 144 1HB TRP 23 2HB TRP 23 0.188 -4.140 3.476 145 2HB TRP 23 1HB TRP 23 -0.433 -4.913 4.940 146 HD1 TRP 23 HD1 TRP 23 -1.637 -2.592 2.056 147 HE1 TRP 23 HE1 TRP 23 -4.004 -1.975 2.604 148 HE3 TRP 23 HE3 TRP 23 -1.965 -4.423 6.740 149 HZ2 TRP 23 HZ2 TRP 23 -5.892 -2.161 4.732 150 HZ3 TRP 23 HZ3 TRP 23 -4.045 -4.169 8.037 151 HH2 TRP 23 HH2 TRP 23 -6.019 -3.057 7.037 152 H LEU 24 H LEU 24 0.482 -3.140 7.669 153 HA LEU 24 HA LEU 24 3.293 -3.903 8.021 154 1HB LEU 24 2HB LEU 24 1.252 -3.763 10.273 155 2HB LEU 24 1HB LEU 24 2.958 -3.405 10.323 156 HG LEU 24 HG LEU 24 0.905 -1.753 8.835 157 1HD1 LEU 24 1HD1 LEU 24 2.362 -1.183 11.467 158 2HD1 LEU 24 3HD1 LEU 24 1.311 -0.050 10.642 159 3HD1 LEU 24 2HD1 LEU 24 0.651 -1.534 11.308 160 1HD2 LEU 24 1HD2 LEU 24 3.884 -1.264 9.416 161 2HD2 LEU 24 3HD2 LEU 24 3.198 -1.602 7.840 162 3HD2 LEU 24 2HD2 LEU 24 2.819 -0.100 8.664 163 H TYR 25 H TYR 25 0.383 -5.204 7.635 164 HA TYR 25 HA TYR 25 0.446 -7.624 9.172 165 1HB TYR 25 2HB TYR 25 -0.795 -7.030 6.431 166 2HB TYR 25 1HB TYR 25 -1.021 -8.549 7.186 167 HD1 TYR 25 HD1 TYR 25 -1.065 -6.215 9.899 168 HD2 TYR 25 HD2 TYR 25 -3.396 -7.701 6.649 169 HE1 TYR 25 HE1 TYR 25 -3.118 -5.521 11.036 170 HE2 TYR 25 HE2 TYR 25 -5.437 -7.003 7.795 171 HH TYR 25 HH TYR 25 -6.193 -5.540 9.498 172 HA PRO 26 HA PRO 26 3.880 -9.507 7.760 173 1HB PRO 26 2HB PRO 26 3.416 -12.227 7.908 174 2HB PRO 26 1HB PRO 26 3.474 -11.196 9.341 175 1HG PRO 26 2HG PRO 26 0.995 -12.041 7.736 176 2HG PRO 26 1HG PRO 26 1.247 -12.177 9.476 177 1HD PRO 26 2HD PRO 26 -0.107 -10.046 8.486 178 2HD PRO 26 1HD PRO 26 1.050 -9.797 9.812 179 H SER 27 H SER 27 1.301 -9.867 5.827 180 HA SER 27 HA SER 27 3.016 -10.755 3.522 181 1HB SER 27 2HB SER 27 0.917 -11.727 2.555 182 2HB SER 27 1HB SER 27 1.399 -12.535 4.055 183 HG SER 27 HG SER 27 -0.795 -10.948 3.589 184 H GLY 28 H GLY 28 1.876 -8.122 4.728 185 1HA GLY 28 2HA GLY 28 1.507 -6.032 3.797 186 2HA GLY 28 1HA GLY 28 1.774 -6.780 2.228 187 H CYS 29 H CYS 29 0.306 -6.532 1.005 188 HA CYS 29 HA CYS 29 -2.093 -5.436 1.354 189 1HB CYS 29 2HB CYS 29 -0.822 -6.308 -0.831 190 2HB CYS 29 1HB CYS 29 -2.102 -7.497 -0.765 191 HA PRO 30 HA PRO 30 -4.535 -8.827 3.127 192 1HB PRO 30 2HB PRO 30 -6.623 -7.275 3.992 193 2HB PRO 30 1HB PRO 30 -5.066 -7.291 4.829 194 1HG PRO 30 2HG PRO 30 -6.125 -5.156 2.904 195 2HG PRO 30 1HG PRO 30 -5.168 -5.002 4.363 196 1HD PRO 30 2HD PRO 30 -4.228 -5.041 1.721 197 2HD PRO 30 1HD PRO 30 -3.220 -5.231 3.181 198 H SER 31 H SER 31 -7.019 -9.193 2.781 199 HA SER 31 HA SER 31 -7.361 -9.343 -0.031 200 1HB SER 31 2HB SER 31 -7.832 -11.356 1.684 201 2HB SER 31 1HB SER 31 -9.292 -10.444 2.114 202 HG SER 31 HG SER 31 -8.936 -11.996 0.003 203 H GLY 32 H GLY 32 -8.801 -8.345 -0.986 204 1HA GLY 32 2HA GLY 32 -10.774 -6.946 -1.365 205 2HA GLY 32 1HA GLY 32 -10.685 -6.478 0.340 206 H TRP 33 H TRP 33 -7.616 -6.619 -1.174 207 HA TRP 33 HA TRP 33 -7.640 -3.752 -1.695 208 1HB TRP 33 2HB TRP 33 -5.810 -5.618 -0.096 209 2HB TRP 33 1HB TRP 33 -5.060 -4.242 -0.871 210 HD1 TRP 33 HD1 TRP 33 -8.306 -4.781 1.393 211 HE1 TRP 33 HE1 TRP 33 -8.444 -2.649 2.701 212 HE3 TRP 33 HE3 TRP 33 -4.284 -2.375 -0.429 213 HZ2 TRP 33 HZ2 TRP 33 -7.036 -0.119 2.989 214 HZ3 TRP 33 HZ3 TRP 33 -3.692 -0.141 0.311 215 HH2 TRP 33 HH2 TRP 33 -5.051 0.998 2.002 216 H HIS 34 H HIS 34 -5.014 -3.986 -2.904 217 HA HIS 34 HA HIS 34 -5.580 -5.836 -5.058 218 1HB HIS 34 2HB HIS 34 -6.450 -3.577 -5.593 219 2HB HIS 34 1HB HIS 34 -4.885 -2.872 -5.299 220 HD1 HIS 34 HD1 HIS 34 -5.678 -2.149 -7.813 221 HD2 HIS 34 HD2 HIS 34 -4.223 -5.932 -7.431 222 HE1 HIS 34 HE1 HIS 34 -4.997 -2.892 -10.122 223 H ASN 35 H ASN 35 -3.097 -4.050 -6.133 224 HA ASN 35 HA ASN 35 -0.981 -4.807 -4.406 225 1HB ASN 35 2HB ASN 35 0.044 -6.623 -5.956 226 2HB ASN 35 1HB ASN 35 -1.423 -7.139 -5.154 227 1HD2 ASN 35 2HD2 ASN 35 -1.671 -6.496 -9.183 228 2HD2 ASN 35 1HD2 ASN 35 -0.554 -5.531 -8.338 229 H CYS 36 H CYS 36 0.756 -3.628 -4.905 230 HA CYS 36 HA CYS 36 1.038 -2.631 -7.713 231 1HB CYS 36 2HB CYS 36 1.117 -0.332 -7.074 232 2HB CYS 36 1HB CYS 36 -0.315 -0.993 -6.336 233 H LYS 37 H LYS 37 2.404 -2.143 -4.521 234 HA LYS 37 HA LYS 37 5.099 -2.124 -5.623 235 1HB LYS 37 2HB LYS 37 4.023 -1.799 -2.821 236 2HB LYS 37 1HB LYS 37 5.693 -1.673 -3.130 237 1HG LYS 37 2HG LYS 37 3.473 0.138 -4.117 238 2HG LYS 37 1HG LYS 37 4.745 0.577 -3.014 239 1HD LYS 37 2HD LYS 37 5.075 0.000 -5.975 240 2HD LYS 37 1HD LYS 37 5.292 1.523 -5.136 241 1HE LYS 37 2HE LYS 37 7.201 0.634 -3.874 242 2HE LYS 37 1HE LYS 37 7.037 -0.906 -4.720 243 1HZ LYS 37 3HZ LYS 37 6.943 1.112 -6.642 244 2HZ LYS 37 2HZ LYS 37 8.351 1.372 -5.697 245 3HZ LYS 37 1HZ LYS 37 7.975 -0.091 -6.537 246 H ALA 38 H ALA 38 4.375 -4.295 -6.275 247 HA ALA 38 HA ALA 38 4.572 -6.499 -4.397 248 1HB ALA 38 1HB ALA 38 3.390 -6.684 -6.607 249 2HB ALA 38 3HB ALA 38 4.923 -6.424 -7.435 250 3HB ALA 38 2HB ALA 38 4.677 -7.873 -6.479 251 H HIS 39 H HIS 39 6.768 -4.479 -4.473 252 HA HIS 39 HA HIS 39 9.112 -6.282 -4.755 253 1HB HIS 39 2HB HIS 39 8.862 -3.311 -5.476 254 2HB HIS 39 1HB HIS 39 10.410 -4.118 -5.323 255 HD1 HIS 39 HD1 HIS 39 10.678 -6.175 -7.072 256 HD2 HIS 39 HD2 HIS 39 7.621 -3.596 -7.928 257 HE1 HIS 39 HE1 HIS 39 10.060 -6.570 -9.427 258 H GLY 40 H GLY 40 8.343 -3.045 -3.435 259 1HA GLY 40 2HA GLY 40 8.604 -3.855 -0.749 260 2HA GLY 40 1HA GLY 40 10.103 -3.082 -1.306 261 HA PRO 41 HA PRO 41 10.662 -1.241 0.169 262 1HB PRO 41 2HB PRO 41 10.165 -0.237 2.622 263 2HB PRO 41 1HB PRO 41 10.033 0.794 1.191 264 1HG PRO 41 2HG PRO 41 7.774 -0.760 2.579 265 2HG PRO 41 1HG PRO 41 7.819 0.969 2.230 266 1HD PRO 41 2HD PRO 41 6.626 -0.823 0.528 267 2HD PRO 41 1HD PRO 41 7.448 0.609 -0.142 268 H THR 42 H THR 42 11.553 -2.240 2.338 269 HA THR 42 HA THR 42 10.263 -4.923 2.543 270 HB THR 42 HB THR 42 12.665 -4.954 1.932 271 HG1 THR 42 HG1 THR 42 11.613 -5.973 4.246 272 1HG2 THR 42 1HG2 THR 42 13.373 -2.776 3.127 273 2HG2 THR 42 3HG2 THR 42 13.179 -3.630 4.653 274 3HG2 THR 42 2HG2 THR 42 14.382 -4.154 3.498 275 H ILE 43 H ILE 43 10.378 -2.065 4.210 276 HA ILE 43 HA ILE 43 10.003 -3.323 6.893 277 HB ILE 43 HB ILE 43 10.105 -0.354 6.091 278 1HG1 ILE 43 2HG1 ILE 43 12.319 -2.124 7.302 279 2HG1 ILE 43 1HG1 ILE 43 12.274 -1.640 5.619 280 1HG2 ILE 43 1HG2 ILE 43 8.945 -0.861 8.249 281 2HG2 ILE 43 3HG2 ILE 43 10.358 -1.742 8.809 282 3HG2 ILE 43 2HG2 ILE 43 10.439 -0.008 8.553 283 1HD1 ILE 43 1HD1 ILE 43 12.409 0.752 6.283 284 2HD1 ILE 43 3HD1 ILE 43 12.462 0.280 7.974 285 3HD1 ILE 43 2HD1 ILE 43 13.773 -0.161 6.902 286 H GLY 44 H GLY 44 8.139 -4.328 6.058 287 1HA GLY 44 2HA GLY 44 5.724 -4.394 6.382 288 2HA GLY 44 1HA GLY 44 5.678 -2.625 6.174 289 H TRP 45 H TRP 45 3.991 -3.681 4.444 290 HA TRP 45 HA TRP 45 5.525 -3.984 1.868 291 1HB TRP 45 2HB TRP 45 2.715 -4.923 2.353 292 2HB TRP 45 1HB TRP 45 3.721 -5.296 0.979 293 HD1 TRP 45 HD1 TRP 45 3.903 -5.997 4.878 294 HE1 TRP 45 HE1 TRP 45 4.662 -8.377 5.013 295 HE3 TRP 45 HE3 TRP 45 4.514 -7.045 -0.002 296 HZ2 TRP 45 HZ2 TRP 45 5.441 -10.574 3.324 297 HZ3 TRP 45 HZ3 TRP 45 5.269 -9.276 -0.751 298 HH2 TRP 45 HH2 TRP 45 5.738 -11.043 0.914 299 H CYS 46 H CYS 46 4.350 -3.044 0.001 300 HA CYS 46 HA CYS 46 2.522 -0.830 0.870 301 1HB CYS 46 2HB CYS 46 4.848 -0.919 -1.047 302 2HB CYS 46 1HB CYS 46 3.604 0.267 -1.302 303 H CYS 47 H CYS 47 0.632 -0.804 -0.100 304 HA CYS 47 HA CYS 47 0.293 -2.077 -2.723 305 1HB CYS 47 2HB CYS 47 0.041 -3.844 -0.866 306 2HB CYS 47 1HB CYS 47 -1.378 -2.965 -0.341 307 H LYS 48 H LYS 48 -2.448 -2.069 -2.828 308 HA LYS 48 HA LYS 48 -3.398 0.494 -1.739 309 1HB LYS 48 2HB LYS 48 -3.957 1.395 -4.025 310 2HB LYS 48 1HB LYS 48 -2.223 1.206 -3.867 311 1HG LYS 48 2HG LYS 48 -2.313 -0.910 -5.163 312 2HG LYS 48 1HG LYS 48 -4.064 -0.756 -5.289 313 1HD LYS 48 2HD LYS 48 -3.898 1.340 -6.487 314 2HD LYS 48 1HD LYS 48 -2.153 1.420 -6.234 315 1HE LYS 48 2HE LYS 48 -1.823 -0.552 -7.688 316 2HE LYS 48 1HE LYS 48 -3.560 -0.742 -7.854 317 1HZ LYS 48 3HZ LYS 48 -2.947 1.896 -8.524 318 2HZ LYS 48 2HZ LYS 48 -1.789 0.988 -9.275 319 3HZ LYS 48 1HZ LYS 48 -3.451 0.679 -9.603 320 H GLN 49 H GLN 49 -5.868 0.546 -2.374 321 HA GLN 49 HA GLN 49 -6.730 -2.059 -1.947 322 1HB GLN 49 2HB GLN 49 -7.615 0.533 -1.333 323 2HB GLN 49 1HB GLN 49 -8.649 0.119 -2.710 324 1HG GLN 49 2HG GLN 49 -8.915 -2.057 -1.735 325 2HG GLN 49 1HG GLN 49 -8.091 -1.500 -0.281 326 1HE2 GLN 49 2HE2 GLN 49 -11.856 -1.195 -0.018 327 2HE2 GLN 49 1HE2 GLN 49 -10.898 -2.446 -0.681 No H/Q in entry = 327 Start of MODEL 15 Raw file had 333 H/Q atoms Start of MODEL 15 1 1H GLY 1 1H GLY 1 -3.596 4.719 7.806 2 2H GLY 1 3H GLY 1 -4.660 3.480 7.363 3 3H GLY 1 2H GLY 1 -4.077 3.576 8.962 4 1HA GLY 1 2HA GLY 1 -2.275 2.328 8.414 5 2HA GLY 1 1HA GLY 1 -2.901 2.233 6.750 6 H VAL 2 H VAL 2 -0.166 2.535 6.803 7 HA VAL 2 HA VAL 2 0.356 5.466 6.778 8 HB VAL 2 HB VAL 2 2.201 3.255 5.842 9 1HG1 VAL 2 3HG1 VAL 2 2.848 6.049 6.869 10 2HG1 VAL 2 2HG1 VAL 2 4.030 4.845 6.388 11 3HG1 VAL 2 1HG1 VAL 2 2.918 5.491 5.207 12 1HG2 VAL 2 3HG2 VAL 2 2.014 4.409 8.689 13 2HG2 VAL 2 2HG2 VAL 2 1.570 2.763 8.270 14 3HG2 VAL 2 1HG2 VAL 2 3.240 3.266 8.173 15 H SER 3 H SER 3 0.321 6.481 4.833 16 HA SER 3 HA SER 3 -0.831 5.038 2.554 17 1HB SER 3 2HB SER 3 0.308 7.762 2.318 18 2HB SER 3 1HB SER 3 -1.189 7.142 1.593 19 HG SER 3 HG SER 3 -1.183 8.581 3.700 20 H CYS 4 H CYS 4 0.297 4.899 0.501 21 HA CYS 4 HA CYS 4 3.154 5.503 0.363 22 1HB CYS 4 2HB CYS 4 3.112 3.335 1.637 23 2HB CYS 4 1HB CYS 4 2.250 2.602 0.300 24 H LEU 5 H LEU 5 3.684 5.855 -1.745 25 HA LEU 5 HA LEU 5 1.733 5.804 -3.789 26 1HB LEU 5 2HB LEU 5 3.699 6.284 -5.216 27 2HB LEU 5 1HB LEU 5 3.398 7.403 -3.955 28 HG LEU 5 HG LEU 5 5.206 5.825 -2.720 29 1HD1 LEU 5 1HD1 LEU 5 5.826 5.350 -5.643 30 2HD1 LEU 5 3HD1 LEU 5 6.841 4.924 -4.276 31 3HD1 LEU 5 2HD1 LEU 5 5.291 4.135 -4.493 32 1HD2 LEU 5 1HD2 LEU 5 5.862 7.847 -4.901 33 2HD2 LEU 5 3HD2 LEU 5 5.505 8.213 -3.224 34 3HD2 LEU 5 2HD2 LEU 5 6.968 7.341 -3.643 35 H CYS 6 H CYS 6 2.408 4.927 -5.931 36 HA CYS 6 HA CYS 6 2.628 1.953 -5.719 37 1HB CYS 6 2HB CYS 6 1.370 3.787 -7.734 38 2HB CYS 6 1HB CYS 6 1.694 2.123 -8.139 39 H ASP 7 H ASP 7 3.463 0.981 -8.047 40 HA ASP 7 HA ASP 7 6.269 1.561 -8.047 41 1HB ASP 7 2HB ASP 7 6.415 -0.013 -9.894 42 2HB ASP 7 1HB ASP 7 5.263 -0.667 -8.735 43 H SER 8 H SER 8 3.757 2.205 -10.194 44 HA SER 8 HA SER 8 5.229 3.694 -12.190 45 1HB SER 8 2HB SER 8 2.233 3.743 -11.633 46 2HB SER 8 1HB SER 8 3.024 4.212 -13.139 47 HG SER 8 HG SER 8 3.772 1.649 -12.275 48 H ASP 9 H ASP 9 4.610 4.572 -9.127 49 HA ASP 9 HA ASP 9 3.955 7.394 -9.681 50 1HB ASP 9 2HB ASP 9 4.376 5.796 -7.143 51 2HB ASP 9 1HB ASP 9 4.174 7.527 -7.110 52 H GLY 10 H GLY 10 5.333 8.693 -7.793 53 1HA GLY 10 2HA GLY 10 8.007 8.848 -9.006 54 2HA GLY 10 1HA GLY 10 7.306 9.999 -7.869 55 HA PRO 11 HA PRO 11 10.580 7.201 -6.084 56 1HB PRO 11 2HB PRO 11 12.125 9.128 -4.865 57 2HB PRO 11 1HB PRO 11 12.275 8.743 -6.583 58 1HG PRO 11 2HG PRO 11 10.525 10.920 -5.295 59 2HG PRO 11 1HG PRO 11 11.729 11.152 -6.567 60 1HD PRO 11 2HD PRO 11 9.141 10.877 -7.206 61 2HD PRO 11 1HD PRO 11 10.321 9.986 -8.196 62 H SER 12 H SER 12 10.918 6.501 -3.838 63 HA SER 12 HA SER 12 8.630 7.250 -2.194 64 1HB SER 12 2HB SER 12 9.781 5.364 -0.757 65 2HB SER 12 1HB SER 12 8.868 4.992 -2.232 66 HG SER 12 HG SER 12 11.650 5.030 -1.802 67 H VAL 13 H VAL 13 8.986 9.074 -1.483 68 HA VAL 13 HA VAL 13 10.502 9.506 0.959 69 HB VAL 13 HB VAL 13 12.180 10.317 -0.612 70 1HG1 VAL 13 1HG1 VAL 13 10.715 10.440 -2.670 71 2HG1 VAL 13 3HG1 VAL 13 9.937 11.874 -2.021 72 3HG1 VAL 13 2HG1 VAL 13 11.634 11.922 -2.473 73 1HG2 VAL 13 3HG2 VAL 13 11.805 11.884 1.245 74 2HG2 VAL 13 2HG2 VAL 13 12.271 12.751 -0.201 75 3HG2 VAL 13 1HG2 VAL 13 10.598 12.755 0.306 76 H ARG 14 H ARG 14 9.474 11.483 1.965 77 HA ARG 14 HA ARG 14 6.621 11.440 1.293 78 1HB ARG 14 2HB ARG 14 7.882 12.114 3.663 79 2HB ARG 14 1HB ARG 14 7.626 13.723 3.009 80 1HG ARG 14 2HG ARG 14 5.146 12.871 2.517 81 2HG ARG 14 1HG ARG 14 5.567 11.554 3.568 82 1HD ARG 14 2HD ARG 14 5.884 13.062 5.462 83 2HD ARG 14 1HD ARG 14 5.683 14.476 4.433 84 HE ARG 14 HE ARG 14 3.513 12.514 5.105 85 1HH1 ARG 14 1HH2 ARG 14 3.084 13.724 2.469 86 2HH1 ARG 14 2HH2 ARG 14 2.196 15.160 2.814 87 1HH2 ARG 14 2HH1 ARG 14 3.142 15.043 6.232 88 2HH2 ARG 14 1HH1 ARG 14 2.219 15.969 5.118 89 H GLY 15 H GLY 15 5.673 13.995 1.261 90 1HA GLY 15 2HA GLY 15 5.626 16.034 0.024 91 2HA GLY 15 1HA GLY 15 7.255 15.673 -0.553 92 H ASN 16 H ASN 16 6.773 13.112 -1.572 93 HA ASN 16 HA ASN 16 5.553 13.809 -4.111 94 1HB ASN 16 2HB ASN 16 7.719 12.516 -3.770 95 2HB ASN 16 1HB ASN 16 6.757 11.154 -3.208 96 1HD2 ASN 16 2HD2 ASN 16 5.642 11.707 -6.964 97 2HD2 ASN 16 1HD2 ASN 16 5.064 12.784 -5.782 98 H THR 17 H THR 17 4.569 10.999 -4.758 99 HA THR 17 HA THR 17 1.879 11.370 -3.801 100 HB THR 17 HB THR 17 1.515 9.322 -5.391 101 HG1 THR 17 HG1 THR 17 3.290 8.363 -5.793 102 1HG2 THR 17 1HG2 THR 17 3.133 11.654 -6.598 103 2HG2 THR 17 3HG2 THR 17 2.072 10.554 -7.452 104 3HG2 THR 17 2HG2 THR 17 1.399 11.712 -6.324 105 H LEU 18 H LEU 18 0.583 9.750 -2.936 106 HA LEU 18 HA LEU 18 1.776 7.437 -1.607 107 1HB LEU 18 2HB LEU 18 1.017 8.129 0.573 108 2HB LEU 18 1HB LEU 18 2.291 9.133 -0.035 109 HG LEU 18 HG LEU 18 -0.643 9.933 -0.183 110 1HD1 LEU 18 2HD1 LEU 18 1.512 10.647 1.865 111 2HD1 LEU 18 1HD1 LEU 18 -0.096 11.375 1.831 112 3HD1 LEU 18 3HD1 LEU 18 0.086 9.678 2.189 113 1HD2 LEU 18 3HD2 LEU 18 1.926 11.620 -0.384 114 2HD2 LEU 18 2HD2 LEU 18 0.851 11.295 -1.718 115 3HD2 LEU 18 1HD2 LEU 18 0.297 12.280 -0.403 116 H SER 19 H SER 19 -0.036 7.470 -3.707 117 HA SER 19 HA SER 19 -2.771 7.417 -2.952 118 1HB SER 19 2HB SER 19 -1.327 6.039 -5.250 119 2HB SER 19 1HB SER 19 -3.086 6.296 -5.129 120 HG SER 19 HG SER 19 -2.662 8.235 -5.797 121 H GLY 20 H GLY 20 -0.416 4.884 -2.659 122 1HA GLY 20 2HA GLY 20 -2.461 2.914 -2.235 123 2HA GLY 20 1HA GLY 20 -0.724 2.608 -2.314 124 H THR 21 H THR 21 -1.117 1.399 -0.199 125 HA THR 21 HA THR 21 -0.559 3.144 1.970 126 HB THR 21 HB THR 21 -2.767 1.041 2.199 127 HG1 THR 21 HG1 THR 21 -2.883 3.593 1.121 128 1HG2 THR 21 3HG2 THR 21 -1.764 1.910 4.347 129 2HG2 THR 21 2HG2 THR 21 -2.260 3.534 3.873 130 3HG2 THR 21 1HG2 THR 21 -3.471 2.296 4.174 131 H LEU 22 H LEU 22 0.484 2.024 3.406 132 HA LEU 22 HA LEU 22 1.631 -0.550 2.531 133 1HB LEU 22 2HB LEU 22 3.216 1.081 2.847 134 2HB LEU 22 1HB LEU 22 2.658 1.603 4.435 135 HG LEU 22 HG LEU 22 3.385 -1.247 4.542 136 1HD1 LEU 22 2HD1 LEU 22 4.690 -0.751 2.451 137 2HD1 LEU 22 1HD1 LEU 22 5.524 0.528 3.294 138 3HD1 LEU 22 3HD1 LEU 22 5.751 -1.135 3.794 139 1HD2 LEU 22 1HD2 LEU 22 3.538 0.465 6.390 140 2HD2 LEU 22 3HD2 LEU 22 5.035 -0.430 6.192 141 3HD2 LEU 22 2HD2 LEU 22 4.896 1.206 5.569 142 H TRP 23 H TRP 23 1.485 -2.183 3.622 143 HA TRP 23 HA TRP 23 -0.197 -2.244 6.095 144 1HB TRP 23 2HB TRP 23 -0.011 -4.093 3.668 145 2HB TRP 23 1HB TRP 23 -0.765 -4.649 5.167 146 HD1 TRP 23 HD1 TRP 23 -1.438 -2.113 2.204 147 HE1 TRP 23 HE1 TRP 23 -3.702 -1.185 2.626 148 HE3 TRP 23 HE3 TRP 23 -2.407 -4.065 6.804 149 HZ2 TRP 23 HZ2 TRP 23 -5.752 -1.159 4.549 150 HZ3 TRP 23 HZ3 TRP 23 -4.568 -3.507 7.907 151 HH2 TRP 23 HH2 TRP 23 -6.226 -2.089 6.794 152 H LEU 24 H LEU 24 0.734 -2.942 7.787 153 HA LEU 24 HA LEU 24 3.521 -3.850 7.761 154 1HB LEU 24 2HB LEU 24 1.907 -3.617 10.313 155 2HB LEU 24 1HB LEU 24 3.579 -3.209 10.029 156 HG LEU 24 HG LEU 24 1.247 -1.640 8.899 157 1HD1 LEU 24 3HD1 LEU 24 3.005 -1.010 11.320 158 2HD1 LEU 24 2HD1 LEU 24 1.802 0.072 10.646 159 3HD1 LEU 24 1HD1 LEU 24 1.304 -1.441 11.376 160 1HD2 LEU 24 1HD2 LEU 24 4.211 -0.978 9.033 161 2HD2 LEU 24 3HD2 LEU 24 3.318 -1.404 7.586 162 3HD2 LEU 24 2HD2 LEU 24 2.959 0.090 8.429 163 H TYR 25 H TYR 25 0.535 -5.018 7.719 164 HA TYR 25 HA TYR 25 0.471 -7.333 9.345 165 1HB TYR 25 2HB TYR 25 -0.818 -6.742 6.633 166 2HB TYR 25 1HB TYR 25 -1.273 -8.123 7.548 167 HD1 TYR 25 HD1 TYR 25 -0.618 -5.343 9.804 168 HD2 TYR 25 HD2 TYR 25 -3.530 -7.121 7.237 169 HE1 TYR 25 HE1 TYR 25 -2.384 -4.148 10.963 170 HE2 TYR 25 HE2 TYR 25 -5.295 -5.923 8.412 171 HH TYR 25 HH TYR 25 -4.893 -4.491 11.387 172 HA PRO 26 HA PRO 26 3.648 -9.582 7.848 173 1HB PRO 26 2HB PRO 26 3.007 -12.218 8.298 174 2HB PRO 26 1HB PRO 26 3.233 -11.072 9.621 175 1HG PRO 26 2HG PRO 26 0.594 -11.881 8.269 176 2HG PRO 26 1HG PRO 26 0.964 -11.869 9.995 177 1HD PRO 26 2HD PRO 26 -0.316 -9.744 8.863 178 2HD PRO 26 1HD PRO 26 0.919 -9.463 10.109 179 H SER 27 H SER 27 0.902 -9.824 6.168 180 HA SER 27 HA SER 27 2.266 -11.076 3.807 181 1HB SER 27 2HB SER 27 -0.001 -11.861 3.148 182 2HB SER 27 1HB SER 27 0.557 -12.618 4.653 183 HG SER 27 HG SER 27 -1.402 -10.651 4.291 184 H GLY 28 H GLY 28 1.640 -8.293 4.912 185 1HA GLY 28 2HA GLY 28 1.295 -6.209 4.005 186 2HA GLY 28 1HA GLY 28 1.441 -6.997 2.449 187 H CYS 29 H CYS 29 -0.001 -6.707 1.256 188 HA CYS 29 HA CYS 29 -2.242 -5.307 1.488 189 1HB CYS 29 2HB CYS 29 -0.982 -6.443 -0.575 190 2HB CYS 29 1HB CYS 29 -2.391 -7.465 -0.517 191 HA PRO 30 HA PRO 30 -4.895 -8.219 3.732 192 1HB PRO 30 2HB PRO 30 -6.724 -6.397 4.581 193 2HB PRO 30 1HB PRO 30 -5.126 -6.582 5.306 194 1HG PRO 30 2HG PRO 30 -6.022 -4.402 3.352 195 2HG PRO 30 1HG PRO 30 -4.917 -4.357 4.701 196 1HD PRO 30 2HD PRO 30 -4.265 -4.666 1.985 197 2HD PRO 30 1HD PRO 30 -3.156 -4.955 3.368 198 H SER 31 H SER 31 -6.516 -9.314 3.007 199 HA SER 31 HA SER 31 -7.517 -9.267 0.438 200 1HB SER 31 2HB SER 31 -7.900 -11.318 1.991 201 2HB SER 31 1HB SER 31 -9.119 -10.371 2.863 202 HG SER 31 HG SER 31 -10.467 -10.847 1.302 203 H GLY 32 H GLY 32 -8.356 -7.812 -0.424 204 1HA GLY 32 2HA GLY 32 -10.656 -6.712 -0.843 205 2HA GLY 32 1HA GLY 32 -10.369 -5.997 0.760 206 H TRP 33 H TRP 33 -7.364 -6.458 -0.593 207 HA TRP 33 HA TRP 33 -7.228 -3.772 -1.762 208 1HB TRP 33 2HB TRP 33 -5.411 -5.415 0.094 209 2HB TRP 33 1HB TRP 33 -4.788 -4.037 -0.779 210 HD1 TRP 33 HD1 TRP 33 -7.890 -4.662 1.576 211 HE1 TRP 33 HE1 TRP 33 -8.147 -2.445 2.728 212 HE3 TRP 33 HE3 TRP 33 -4.168 -2.166 -0.606 213 HZ2 TRP 33 HZ2 TRP 33 -6.880 0.225 2.730 214 HZ3 TRP 33 HZ3 TRP 33 -3.631 0.170 -0.060 215 HH2 TRP 33 HH2 TRP 33 -4.953 1.369 1.573 216 H HIS 34 H HIS 34 -4.548 -4.346 -2.694 217 HA HIS 34 HA HIS 34 -4.795 -6.636 -4.396 218 1HB HIS 34 2HB HIS 34 -6.092 -4.813 -5.580 219 2HB HIS 34 1HB HIS 34 -4.629 -3.839 -5.656 220 HD1 HIS 34 HD1 HIS 34 -4.012 -4.180 -8.174 221 HD2 HIS 34 HD2 HIS 34 -4.955 -7.717 -6.374 222 HE1 HIS 34 HE1 HIS 34 -3.540 -5.937 -9.828 223 H ASN 35 H ASN 35 -2.823 -4.351 -5.790 224 HA ASN 35 HA ASN 35 -0.458 -4.715 -4.165 225 1HB ASN 35 2HB ASN 35 0.775 -6.360 -5.352 226 2HB ASN 35 1HB ASN 35 -0.818 -7.062 -5.416 227 1HD2 ASN 35 2HD2 ASN 35 -1.077 -6.518 -8.947 228 2HD2 ASN 35 1HD2 ASN 35 -2.052 -6.702 -7.560 229 H CYS 36 H CYS 36 1.263 -3.473 -4.881 230 HA CYS 36 HA CYS 36 1.068 -2.097 -7.500 231 1HB CYS 36 2HB CYS 36 0.044 -0.871 -5.085 232 2HB CYS 36 1HB CYS 36 1.497 -0.007 -5.513 233 H LYS 37 H LYS 37 2.758 -1.677 -4.381 234 HA LYS 37 HA LYS 37 5.272 -1.380 -5.843 235 1HB LYS 37 2HB LYS 37 4.733 -1.404 -2.852 236 2HB LYS 37 1HB LYS 37 6.235 -0.949 -3.545 237 1HG LYS 37 2HG LYS 37 3.580 0.534 -3.878 238 2HG LYS 37 1HG LYS 37 4.933 1.067 -2.913 239 1HD LYS 37 2HD LYS 37 5.068 0.735 -5.893 240 2HD LYS 37 1HD LYS 37 4.776 2.220 -4.985 241 1HE LYS 37 2HE LYS 37 6.947 2.007 -3.872 242 2HE LYS 37 1HE LYS 37 7.277 0.581 -4.832 243 1HZ LYS 37 3HZ LYS 37 6.413 2.724 -6.524 244 2HZ LYS 37 2HZ LYS 37 7.637 3.270 -5.559 245 3HZ LYS 37 1HZ LYS 37 7.904 1.903 -6.537 246 H ALA 38 H ALA 38 4.547 -3.684 -6.446 247 HA ALA 38 HA ALA 38 4.882 -5.902 -4.666 248 1HB ALA 38 1HB ALA 38 5.215 -5.754 -7.685 249 2HB ALA 38 3HB ALA 38 5.037 -7.247 -6.773 250 3HB ALA 38 2HB ALA 38 3.721 -6.079 -6.810 251 H HIS 39 H HIS 39 7.215 -3.938 -4.883 252 HA HIS 39 HA HIS 39 9.391 -5.965 -4.909 253 1HB HIS 39 2HB HIS 39 10.863 -4.247 -5.931 254 2HB HIS 39 1HB HIS 39 9.470 -4.611 -6.938 255 HD1 HIS 39 HD1 HIS 39 10.941 -1.836 -5.053 256 HD2 HIS 39 HD2 HIS 39 7.481 -2.540 -7.097 257 HE1 HIS 39 HE1 HIS 39 9.876 0.351 -5.363 258 H GLY 40 H GLY 40 8.287 -2.880 -3.542 259 1HA GLY 40 2HA GLY 40 9.772 -3.543 -1.110 260 2HA GLY 40 1HA GLY 40 10.290 -2.064 -1.936 261 HA PRO 41 HA PRO 41 10.686 -1.366 0.360 262 1HB PRO 41 2HB PRO 41 10.272 -0.952 2.986 263 2HB PRO 41 1HB PRO 41 9.984 0.324 1.801 264 1HG PRO 41 2HG PRO 41 7.934 -1.587 3.012 265 2HG PRO 41 1HG PRO 41 7.847 0.172 2.892 266 1HD PRO 41 2HD PRO 41 6.644 -1.457 1.022 267 2HD PRO 41 1HD PRO 41 7.325 0.113 0.567 268 H THR 42 H THR 42 11.930 -2.517 2.160 269 HA THR 42 HA THR 42 11.217 -5.383 1.963 270 HB THR 42 HB THR 42 13.504 -4.654 1.214 271 HG1 THR 42 HG1 THR 42 13.236 -6.270 3.516 272 1HG2 THR 42 1HG2 THR 42 13.978 -3.950 4.165 273 2HG2 THR 42 3HG2 THR 42 15.171 -3.905 2.883 274 3HG2 THR 42 2HG2 THR 42 13.862 -2.740 2.897 275 H ILE 43 H ILE 43 10.035 -3.382 3.940 276 HA ILE 43 HA ILE 43 10.468 -5.143 6.347 277 HB ILE 43 HB ILE 43 10.270 -3.100 7.821 278 1HG1 ILE 43 2HG1 ILE 43 10.554 -1.561 5.194 279 2HG1 ILE 43 1HG1 ILE 43 9.133 -1.553 6.224 280 1HG2 ILE 43 3HG2 ILE 43 12.466 -4.112 7.245 281 2HG2 ILE 43 2HG2 ILE 43 12.594 -3.098 5.823 282 3HG2 ILE 43 1HG2 ILE 43 12.649 -2.387 7.425 283 1HD1 ILE 43 2HD1 ILE 43 10.500 -0.530 8.067 284 2HD1 ILE 43 1HD1 ILE 43 11.891 -0.483 6.994 285 3HD1 ILE 43 3HD1 ILE 43 10.469 0.467 6.625 286 H GLY 44 H GLY 44 8.236 -2.927 4.791 287 1HA GLY 44 2HA GLY 44 5.915 -4.340 6.052 288 2HA GLY 44 1HA GLY 44 5.917 -2.569 5.867 289 H TRP 45 H TRP 45 3.989 -4.076 4.370 290 HA TRP 45 HA TRP 45 5.242 -4.320 1.657 291 1HB TRP 45 2HB TRP 45 2.424 -5.034 2.404 292 2HB TRP 45 1HB TRP 45 3.324 -5.577 1.018 293 HD1 TRP 45 HD1 TRP 45 3.873 -6.006 4.963 294 HE1 TRP 45 HE1 TRP 45 4.347 -8.434 5.249 295 HE3 TRP 45 HE3 TRP 45 3.688 -7.529 0.163 296 HZ2 TRP 45 HZ2 TRP 45 4.612 -10.873 3.686 297 HZ3 TRP 45 HZ3 TRP 45 4.051 -9.898 -0.436 298 HH2 TRP 45 HH2 TRP 45 4.519 -11.561 1.328 299 H CYS 46 H CYS 46 4.764 -2.734 0.039 300 HA CYS 46 HA CYS 46 2.770 -0.646 0.819 301 1HB CYS 46 2HB CYS 46 5.223 -0.754 -0.902 302 2HB CYS 46 1HB CYS 46 3.968 0.344 -1.384 303 H CYS 47 H CYS 47 0.792 -1.062 0.113 304 HA CYS 47 HA CYS 47 0.429 -2.158 -2.628 305 1HB CYS 47 2HB CYS 47 0.074 -3.738 -0.614 306 2HB CYS 47 1HB CYS 47 -1.352 -2.783 -0.279 307 H LYS 48 H LYS 48 -2.253 -2.120 -2.802 308 HA LYS 48 HA LYS 48 -3.270 0.555 -2.096 309 1HB LYS 48 2HB LYS 48 -3.655 1.237 -4.463 310 2HB LYS 48 1HB LYS 48 -1.957 0.942 -4.240 311 1HG LYS 48 2HG LYS 48 -2.392 -0.122 -6.301 312 2HG LYS 48 1HG LYS 48 -2.338 -1.445 -5.180 313 1HD LYS 48 2HD LYS 48 -4.165 -1.837 -6.681 314 2HD LYS 48 1HD LYS 48 -4.915 -1.450 -5.171 315 1HE LYS 48 2HE LYS 48 -5.147 0.955 -6.005 316 2HE LYS 48 1HE LYS 48 -4.545 0.419 -7.562 317 1HZ LYS 48 2HZ LYS 48 -6.688 -1.254 -6.612 318 2HZ LYS 48 1HZ LYS 48 -7.126 0.301 -6.523 319 3HZ LYS 48 3HZ LYS 48 -6.660 -0.319 -8.051 320 H GLN 49 H GLN 49 -5.689 0.653 -2.794 321 HA GLN 49 HA GLN 49 -6.758 -1.979 -2.621 322 1HB GLN 49 2HB GLN 49 -7.166 0.451 -1.197 323 2HB GLN 49 1HB GLN 49 -8.436 0.524 -2.427 324 1HG GLN 49 2HG GLN 49 -8.714 -1.902 -1.949 325 2HG GLN 49 1HG GLN 49 -7.750 -1.571 -0.512 326 1HE2 GLN 49 2HE2 GLN 49 -11.260 -1.511 0.513 327 2HE2 GLN 49 1HE2 GLN 49 -10.224 -2.661 -0.214 No H/Q in entry = 327 Start of MODEL 16 Raw file had 333 H/Q atoms Start of MODEL 16 1 1H GLY 1 3H GLY 1 -1.301 4.412 10.591 2 2H GLY 1 2H GLY 1 -2.845 3.693 10.572 3 3H GLY 1 1H GLY 1 -1.515 2.842 11.201 4 1HA GLY 1 2HA GLY 1 -1.045 2.007 9.189 5 2HA GLY 1 1HA GLY 1 -2.426 2.903 8.518 6 H VAL 2 H VAL 2 -0.454 2.933 6.735 7 HA VAL 2 HA VAL 2 0.632 5.661 6.893 8 HB VAL 2 HB VAL 2 2.427 3.326 6.133 9 1HG1 VAL 2 1HG1 VAL 2 3.136 5.488 5.205 10 2HG1 VAL 2 3HG1 VAL 2 3.132 6.212 6.810 11 3HG1 VAL 2 2HG1 VAL 2 4.275 4.944 6.410 12 1HG2 VAL 2 1HG2 VAL 2 2.346 4.692 8.854 13 2HG2 VAL 2 3HG2 VAL 2 1.964 3.007 8.530 14 3HG2 VAL 2 2HG2 VAL 2 3.597 3.584 8.320 15 H SER 3 H SER 3 0.867 6.530 4.808 16 HA SER 3 HA SER 3 -0.479 5.104 2.641 17 1HB SER 3 2HB SER 3 0.834 7.861 2.539 18 2HB SER 3 1HB SER 3 -0.364 7.196 1.421 19 HG SER 3 HG SER 3 -0.833 8.386 3.739 20 H CYS 4 H CYS 4 0.702 5.287 0.406 21 HA CYS 4 HA CYS 4 3.637 5.213 0.469 22 1HB CYS 4 2HB CYS 4 2.828 2.821 1.092 23 2HB CYS 4 1HB CYS 4 2.152 2.745 -0.523 24 H LEU 5 H LEU 5 4.417 4.922 -1.877 25 HA LEU 5 HA LEU 5 2.466 6.119 -3.762 26 1HB LEU 5 2HB LEU 5 4.373 7.597 -3.637 27 2HB LEU 5 1HB LEU 5 5.481 6.270 -3.332 28 HG LEU 5 HG LEU 5 5.014 5.484 -5.695 29 1HD1 LEU 5 2HD1 LEU 5 2.940 6.907 -6.016 30 2HD1 LEU 5 1HD1 LEU 5 3.939 8.323 -6.030 31 3HD1 LEU 5 3HD1 LEU 5 4.112 7.145 -7.305 32 1HD2 LEU 5 2HD2 LEU 5 6.411 8.128 -5.397 33 2HD2 LEU 5 1HD2 LEU 5 7.106 6.534 -5.179 34 3HD2 LEU 5 3HD2 LEU 5 6.532 7.033 -6.761 35 H CYS 6 H CYS 6 1.812 4.705 -5.508 36 HA CYS 6 HA CYS 6 3.184 2.056 -5.437 37 1HB CYS 6 2HB CYS 6 0.991 2.999 -7.313 38 2HB CYS 6 1HB CYS 6 1.645 1.400 -7.198 39 H ASP 7 H ASP 7 4.080 1.157 -7.397 40 HA ASP 7 HA ASP 7 5.949 2.918 -8.692 41 1HB ASP 7 2HB ASP 7 5.134 0.032 -9.196 42 2HB ASP 7 1HB ASP 7 6.455 0.840 -10.010 43 H SER 8 H SER 8 2.863 2.455 -9.320 44 HA SER 8 HA SER 8 3.051 3.304 -12.182 45 1HB SER 8 2HB SER 8 1.845 1.042 -11.454 46 2HB SER 8 1HB SER 8 0.539 2.115 -10.923 47 HG SER 8 HG SER 8 1.442 1.590 -13.504 48 H ASP 9 H ASP 9 2.779 4.603 -9.231 49 HA ASP 9 HA ASP 9 0.620 6.551 -9.855 50 1HB ASP 9 2HB ASP 9 2.079 5.757 -7.324 51 2HB ASP 9 1HB ASP 9 1.240 7.294 -7.381 52 H GLY 10 H GLY 10 3.297 6.531 -11.139 53 1HA GLY 10 2HA GLY 10 3.858 8.994 -11.775 54 2HA GLY 10 1HA GLY 10 4.546 8.995 -10.143 55 HA PRO 11 HA PRO 11 8.002 7.266 -12.680 56 1HB PRO 11 2HB PRO 11 9.464 9.471 -13.263 57 2HB PRO 11 1HB PRO 11 8.142 8.976 -14.328 58 1HG PRO 11 2HG PRO 11 8.043 11.026 -12.037 59 2HG PRO 11 1HG PRO 11 7.554 11.279 -13.716 60 1HD PRO 11 2HD PRO 11 5.719 10.572 -11.780 61 2HD PRO 11 1HD PRO 11 5.556 9.959 -13.439 62 H SER 12 H SER 12 10.481 7.984 -11.844 63 HA SER 12 HA SER 12 10.181 7.898 -8.931 64 1HB SER 12 2HB SER 12 12.846 7.546 -9.376 65 2HB SER 12 1HB SER 12 11.700 6.229 -9.677 66 HG SER 12 HG SER 12 13.223 7.369 -11.476 67 H VAL 13 H VAL 13 11.475 9.163 -7.617 68 HA VAL 13 HA VAL 13 12.721 10.987 -6.837 69 HB VAL 13 HB VAL 13 12.059 12.317 -9.512 70 1HG1 VAL 13 3HG1 VAL 13 13.913 13.291 -7.288 71 2HG1 VAL 13 2HG1 VAL 13 13.719 14.051 -8.860 72 3HG1 VAL 13 1HG1 VAL 13 12.372 14.013 -7.749 73 1HG2 VAL 13 2HG2 VAL 13 14.721 11.156 -8.502 74 2HG2 VAL 13 1HG2 VAL 13 13.733 10.459 -9.770 75 3HG2 VAL 13 3HG2 VAL 13 14.510 12.000 -10.026 76 H ARG 14 H ARG 14 11.915 12.704 -5.666 77 HA ARG 14 HA ARG 14 9.189 12.731 -5.039 78 1HB ARG 14 2HB ARG 14 9.667 14.943 -3.881 79 2HB ARG 14 1HB ARG 14 10.777 13.670 -3.447 80 1HG ARG 14 2HG ARG 14 11.620 15.309 -5.814 81 2HG ARG 14 1HG ARG 14 11.492 16.218 -4.327 82 1HD ARG 14 2HD ARG 14 13.051 14.718 -3.182 83 2HD ARG 14 1HD ARG 14 13.153 13.637 -4.558 84 HE ARG 14 HE ARG 14 14.029 15.778 -5.811 85 1HH1 ARG 14 1HH2 ARG 14 14.006 17.473 -3.513 86 2HH1 ARG 14 2HH2 ARG 14 15.591 17.381 -2.845 87 1HH2 ARG 14 2HH1 ARG 14 16.184 14.368 -4.663 88 2HH2 ARG 14 1HH1 ARG 14 16.942 15.454 -3.564 89 H GLY 15 H GLY 15 7.568 14.294 -5.288 90 1HA GLY 15 2HA GLY 15 6.945 16.478 -6.541 91 2HA GLY 15 1HA GLY 15 7.530 15.611 -7.980 92 H ASN 16 H ASN 16 6.793 13.116 -6.841 93 HA ASN 16 HA ASN 16 4.115 12.801 -7.868 94 1HB ASN 16 2HB ASN 16 4.494 10.376 -7.212 95 2HB ASN 16 1HB ASN 16 5.952 10.986 -7.975 96 1HD2 ASN 16 2HD2 ASN 16 6.142 10.088 -4.087 97 2HD2 ASN 16 1HD2 ASN 16 4.664 9.855 -4.902 98 H THR 17 H THR 17 2.671 11.314 -6.434 99 HA THR 17 HA THR 17 2.354 12.515 -3.761 100 HB THR 17 HB THR 17 -0.210 11.886 -4.386 101 HG1 THR 17 HG1 THR 17 0.444 12.338 -6.994 102 1HG2 THR 17 3HG2 THR 17 1.212 14.092 -6.005 103 2HG2 THR 17 2HG2 THR 17 -0.506 14.014 -5.613 104 3HG2 THR 17 1HG2 THR 17 0.681 14.289 -4.353 105 H LEU 18 H LEU 18 0.664 10.681 -2.648 106 HA LEU 18 HA LEU 18 1.655 7.986 -3.319 107 1HB LEU 18 2HB LEU 18 2.306 7.602 -0.923 108 2HB LEU 18 1HB LEU 18 3.405 8.625 -1.814 109 HG LEU 18 HG LEU 18 1.176 9.761 -0.109 110 1HD1 LEU 18 3HD1 LEU 18 2.585 8.167 1.257 111 2HD1 LEU 18 2HD1 LEU 18 4.039 8.975 0.720 112 3HD1 LEU 18 1HD1 LEU 18 2.901 9.820 1.763 113 1HD2 LEU 18 1HD2 LEU 18 2.484 11.387 -1.607 114 2HD2 LEU 18 3HD2 LEU 18 2.757 11.702 0.084 115 3HD2 LEU 18 2HD2 LEU 18 3.967 10.851 -0.852 116 H SER 19 H SER 19 -0.507 7.756 -3.880 117 HA SER 19 HA SER 19 -2.589 7.974 -1.825 118 1HB SER 19 2HB SER 19 -3.995 7.056 -3.867 119 2HB SER 19 1HB SER 19 -3.329 8.691 -3.973 120 HG SER 19 HG SER 19 -2.263 7.989 -5.639 121 H GLY 20 H GLY 20 -0.342 5.622 -2.325 122 1HA GLY 20 2HA GLY 20 -2.080 3.365 -2.081 123 2HA GLY 20 1HA GLY 20 -0.314 3.330 -2.134 124 H THR 21 H THR 21 -1.011 1.797 -0.213 125 HA THR 21 HA THR 21 -0.469 3.236 2.198 126 HB THR 21 HB THR 21 -2.727 1.222 2.040 127 HG1 THR 21 HG1 THR 21 -2.691 3.894 1.429 128 1HG2 THR 21 1HG2 THR 21 -1.715 1.581 4.346 129 2HG2 THR 21 3HG2 THR 21 -2.124 3.286 4.204 130 3HG2 THR 21 2HG2 THR 21 -3.392 2.081 4.245 131 H LEU 22 H LEU 22 0.451 2.072 3.510 132 HA LEU 22 HA LEU 22 1.619 -0.456 2.567 133 1HB LEU 22 2HB LEU 22 3.274 1.008 2.930 134 2HB LEU 22 1HB LEU 22 2.587 1.788 4.345 135 HG LEU 22 HG LEU 22 3.339 -1.076 4.807 136 1HD1 LEU 22 2HD1 LEU 22 5.061 -0.490 3.083 137 2HD1 LEU 22 1HD1 LEU 22 5.541 0.896 4.045 138 3HD1 LEU 22 3HD1 LEU 22 5.789 -0.731 4.659 139 1HD2 LEU 22 1HD2 LEU 22 2.863 0.629 6.578 140 2HD2 LEU 22 3HD2 LEU 22 4.484 -0.038 6.747 141 3HD2 LEU 22 2HD2 LEU 22 4.258 1.559 6.059 142 H TRP 23 H TRP 23 1.428 -2.189 3.516 143 HA TRP 23 HA TRP 23 -0.275 -2.427 5.951 144 1HB TRP 23 2HB TRP 23 0.005 -4.145 3.446 145 2HB TRP 23 1HB TRP 23 -0.694 -4.830 4.920 146 HD1 TRP 23 HD1 TRP 23 -1.528 -2.288 2.077 147 HE1 TRP 23 HE1 TRP 23 -3.822 -1.442 2.595 148 HE3 TRP 23 HE3 TRP 23 -2.220 -4.354 6.636 149 HZ2 TRP 23 HZ2 TRP 23 -5.804 -1.525 4.660 150 HZ3 TRP 23 HZ3 TRP 23 -4.317 -3.884 7.886 151 HH2 TRP 23 HH2 TRP 23 -6.100 -2.515 6.908 152 H LEU 24 H LEU 24 0.587 -3.248 7.617 153 HA LEU 24 HA LEU 24 3.389 -4.125 7.641 154 1HB LEU 24 2HB LEU 24 1.658 -4.110 10.117 155 2HB LEU 24 1HB LEU 24 3.350 -3.705 9.937 156 HG LEU 24 HG LEU 24 1.063 -2.062 8.873 157 1HD1 LEU 24 1HD1 LEU 24 2.878 -1.604 11.291 158 2HD1 LEU 24 3HD1 LEU 24 1.700 -0.446 10.705 159 3HD1 LEU 24 2HD1 LEU 24 1.167 -1.988 11.348 160 1HD2 LEU 24 2HD2 LEU 24 4.069 -1.456 8.996 161 2HD2 LEU 24 1HD2 LEU 24 3.155 -1.786 7.534 162 3HD2 LEU 24 3HD2 LEU 24 2.834 -0.335 8.457 163 H TYR 25 H TYR 25 0.474 -5.349 7.302 164 HA TYR 25 HA TYR 25 0.432 -7.810 8.742 165 1HB TYR 25 2HB TYR 25 -0.679 -7.049 6.007 166 2HB TYR 25 1HB TYR 25 -1.108 -8.525 6.727 167 HD1 TYR 25 HD1 TYR 25 -0.914 -6.199 9.461 168 HD2 TYR 25 HD2 TYR 25 -3.329 -7.513 6.209 169 HE1 TYR 25 HE1 TYR 25 -2.909 -5.317 10.573 170 HE2 TYR 25 HE2 TYR 25 -5.313 -6.629 7.319 171 HH TYR 25 HH TYR 25 -6.105 -5.620 9.102 172 HA PRO 26 HA PRO 26 3.795 -9.764 7.377 173 1HB PRO 26 2HB PRO 26 3.234 -12.465 7.289 174 2HB PRO 26 1HB PRO 26 3.220 -11.553 8.800 175 1HG PRO 26 2HG PRO 26 0.834 -12.169 6.959 176 2HG PRO 26 1HG PRO 26 0.954 -12.458 8.695 177 1HD PRO 26 2HD PRO 26 -0.253 -10.200 7.794 178 2HD PRO 26 1HD PRO 26 0.820 -10.103 9.211 179 H SER 27 H SER 27 1.302 -9.973 5.311 180 HA SER 27 HA SER 27 3.074 -10.716 3.005 181 1HB SER 27 2HB SER 27 0.822 -11.456 1.961 182 2HB SER 27 1HB SER 27 1.515 -12.509 3.204 183 HG SER 27 HG SER 27 -0.284 -12.109 4.241 184 H GLY 28 H GLY 28 1.805 -8.190 4.385 185 1HA GLY 28 2HA GLY 28 1.587 -6.023 3.582 186 2HA GLY 28 1HA GLY 28 1.833 -6.675 1.961 187 H CYS 29 H CYS 29 0.371 -6.321 0.757 188 HA CYS 29 HA CYS 29 -1.982 -5.152 1.187 189 1HB CYS 29 2HB CYS 29 -0.811 -5.937 -1.063 190 2HB CYS 29 1HB CYS 29 -2.081 -7.136 -1.004 191 HA PRO 30 HA PRO 30 -4.318 -8.518 2.979 192 1HB PRO 30 2HB PRO 30 -6.350 -7.047 4.059 193 2HB PRO 30 1HB PRO 30 -4.725 -7.038 4.744 194 1HG PRO 30 2HG PRO 30 -5.941 -4.990 2.830 195 2HG PRO 30 1HG PRO 30 -5.039 -4.713 4.309 196 1HD PRO 30 2HD PRO 30 -3.948 -4.667 1.777 197 2HD PRO 30 1HD PRO 30 -2.997 -5.100 3.229 198 H SER 31 H SER 31 -6.563 -9.082 3.010 199 HA SER 31 HA SER 31 -7.456 -9.324 0.332 200 1HB SER 31 2HB SER 31 -8.689 -10.488 2.937 201 2HB SER 31 1HB SER 31 -8.968 -11.133 1.308 202 HG SER 31 HG SER 31 -6.835 -11.555 2.923 203 H GLY 32 H GLY 32 -8.457 -7.823 -0.434 204 1HA GLY 32 2HA GLY 32 -10.751 -6.751 -0.539 205 2HA GLY 32 1HA GLY 32 -10.380 -6.187 1.109 206 H TRP 33 H TRP 33 -7.433 -6.451 -0.557 207 HA TRP 33 HA TRP 33 -7.590 -3.681 -1.458 208 1HB TRP 33 2HB TRP 33 -5.558 -5.254 0.254 209 2HB TRP 33 1HB TRP 33 -4.997 -3.901 -0.694 210 HD1 TRP 33 HD1 TRP 33 -8.083 -4.418 1.747 211 HE1 TRP 33 HE1 TRP 33 -8.210 -2.245 2.998 212 HE3 TRP 33 HE3 TRP 33 -4.199 -2.045 -0.310 213 HZ2 TRP 33 HZ2 TRP 33 -6.774 0.345 3.158 214 HZ3 TRP 33 HZ3 TRP 33 -3.564 0.207 0.324 215 HH2 TRP 33 HH2 TRP 33 -4.824 1.422 2.036 216 H HIS 34 H HIS 34 -4.960 -3.972 -2.682 217 HA HIS 34 HA HIS 34 -5.473 -6.103 -4.559 218 1HB HIS 34 2HB HIS 34 -6.470 -3.896 -5.353 219 2HB HIS 34 1HB HIS 34 -4.865 -3.207 -5.407 220 HD1 HIS 34 HD1 HIS 34 -4.320 -3.286 -7.942 221 HD2 HIS 34 HD2 HIS 34 -6.115 -6.733 -6.691 222 HE1 HIS 34 HE1 HIS 34 -4.323 -4.808 -9.888 223 H ASN 35 H ASN 35 -3.181 -4.127 -5.816 224 HA ASN 35 HA ASN 35 -0.903 -4.715 -4.263 225 1HB ASN 35 2HB ASN 35 0.126 -6.556 -5.750 226 2HB ASN 35 1HB ASN 35 -1.345 -7.129 -4.989 227 1HD2 ASN 35 2HD2 ASN 35 -3.154 -7.013 -8.156 228 2HD2 ASN 35 1HD2 ASN 35 -3.422 -6.699 -6.513 229 H CYS 36 H CYS 36 0.735 -3.419 -4.815 230 HA CYS 36 HA CYS 36 1.052 -2.690 -7.677 231 1HB CYS 36 2HB CYS 36 0.695 -0.369 -7.372 232 2HB CYS 36 1HB CYS 36 -0.684 -1.195 -6.704 233 H LYS 37 H LYS 37 2.783 -3.586 -5.098 234 HA LYS 37 HA LYS 37 5.130 -2.060 -5.999 235 1HB LYS 37 2HB LYS 37 4.360 -2.661 -3.122 236 2HB LYS 37 1HB LYS 37 5.778 -1.751 -3.518 237 1HG LYS 37 2HG LYS 37 3.322 -0.558 -4.703 238 2HG LYS 37 1HG LYS 37 3.263 -0.633 -3.008 239 1HD LYS 37 2HD LYS 37 4.239 1.478 -3.665 240 2HD LYS 37 1HD LYS 37 5.569 0.563 -2.997 241 1HE LYS 37 2HE LYS 37 6.489 0.014 -5.084 242 2HE LYS 37 1HE LYS 37 5.003 0.306 -5.947 243 1HZ LYS 37 2HZ LYS 37 5.852 2.773 -4.828 244 2HZ LYS 37 1HZ LYS 37 7.163 2.021 -5.717 245 3HZ LYS 37 3HZ LYS 37 5.769 2.287 -6.466 246 H ALA 38 H ALA 38 5.840 -3.793 -7.119 247 HA ALA 38 HA ALA 38 6.008 -6.510 -6.121 248 1HB ALA 38 2HB ALA 38 5.762 -6.004 -8.548 249 2HB ALA 38 1HB ALA 38 7.322 -5.186 -8.528 250 3HB ALA 38 3HB ALA 38 7.237 -6.911 -8.249 251 H HIS 39 H HIS 39 7.315 -4.751 -4.387 252 HA HIS 39 HA HIS 39 10.032 -5.969 -4.389 253 1HB HIS 39 2HB HIS 39 9.494 -2.997 -4.009 254 2HB HIS 39 1HB HIS 39 11.054 -3.776 -3.859 255 HD1 HIS 39 HD1 HIS 39 11.398 -5.342 -6.286 256 HD2 HIS 39 HD2 HIS 39 9.294 -1.847 -6.512 257 HE1 HIS 39 HE1 HIS 39 11.443 -4.641 -8.659 258 H GLY 40 H GLY 40 7.446 -4.592 -2.438 259 1HA GLY 40 2HA GLY 40 7.443 -5.968 -0.239 260 2HA GLY 40 1HA GLY 40 8.970 -5.199 0.018 261 HA PRO 41 HA PRO 41 9.861 -3.435 0.324 262 1HB PRO 41 2HB PRO 41 10.510 -1.637 2.337 263 2HB PRO 41 1HB PRO 41 9.978 -1.094 0.745 264 1HG PRO 41 2HG PRO 41 8.246 -1.521 3.239 265 2HG PRO 41 1HG PRO 41 8.363 -0.072 2.235 266 1HD PRO 41 2HD PRO 41 6.381 -1.930 1.807 267 2HD PRO 41 1HD PRO 41 7.102 -1.071 0.444 268 H THR 42 H THR 42 11.547 -3.481 2.306 269 HA THR 42 HA THR 42 10.911 -6.019 3.645 270 HB THR 42 HB THR 42 13.137 -5.755 2.489 271 HG1 THR 42 HG1 THR 42 12.987 -6.060 5.284 272 1HG2 THR 42 2HG2 THR 42 13.747 -3.661 4.651 273 2HG2 THR 42 1HG2 THR 42 14.853 -4.257 3.431 274 3HG2 THR 42 3HG2 THR 42 13.501 -3.250 2.960 275 H ILE 43 H ILE 43 9.803 -3.313 4.449 276 HA ILE 43 HA ILE 43 10.208 -3.660 7.385 277 HB ILE 43 HB ILE 43 10.210 -1.079 7.564 278 1HG1 ILE 43 2HG1 ILE 43 10.952 -1.251 4.598 279 2HG1 ILE 43 1HG1 ILE 43 9.391 -0.704 5.192 280 1HG2 ILE 43 1HG2 ILE 43 12.266 -2.445 7.903 281 2HG2 ILE 43 3HG2 ILE 43 12.597 -2.407 6.184 282 3HG2 ILE 43 2HG2 ILE 43 12.674 -0.932 7.130 283 1HD1 ILE 43 3HD1 ILE 43 10.492 1.149 6.412 284 2HD1 ILE 43 2HD1 ILE 43 12.065 0.631 5.816 285 3HD1 ILE 43 1HD1 ILE 43 10.849 1.217 4.698 286 H GLY 44 H GLY 44 8.190 -4.243 5.342 287 1HA GLY 44 2HA GLY 44 5.814 -4.479 6.300 288 2HA GLY 44 1HA GLY 44 5.818 -2.693 6.265 289 H TRP 45 H TRP 45 4.007 -4.040 4.501 290 HA TRP 45 HA TRP 45 5.471 -3.952 1.916 291 1HB TRP 45 2HB TRP 45 2.712 -4.901 2.380 292 2HB TRP 45 1HB TRP 45 3.649 -5.117 0.927 293 HD1 TRP 45 HD1 TRP 45 4.133 -6.322 4.709 294 HE1 TRP 45 HE1 TRP 45 4.863 -8.722 4.465 295 HE3 TRP 45 HE3 TRP 45 4.278 -6.741 -0.310 296 HZ2 TRP 45 HZ2 TRP 45 5.454 -10.669 2.458 297 HZ3 TRP 45 HZ3 TRP 45 4.922 -8.861 -1.394 298 HH2 TRP 45 HH2 TRP 45 5.522 -10.830 -0.014 299 H CYS 46 H CYS 46 4.408 -2.939 0.093 300 HA CYS 46 HA CYS 46 2.653 -0.646 0.834 301 1HB CYS 46 2HB CYS 46 5.069 -0.968 -0.890 302 2HB CYS 46 1HB CYS 46 3.907 0.174 -1.425 303 H CYS 47 H CYS 47 0.726 -0.631 -0.103 304 HA CYS 47 HA CYS 47 0.299 -1.789 -2.771 305 1HB CYS 47 2HB CYS 47 0.079 -3.610 -1.013 306 2HB CYS 47 1HB CYS 47 -1.304 -2.734 -0.395 307 H LYS 48 H LYS 48 -2.460 -1.923 -2.753 308 HA LYS 48 HA LYS 48 -3.501 0.657 -1.783 309 1HB LYS 48 2HB LYS 48 -2.340 1.020 -4.191 310 2HB LYS 48 1HB LYS 48 -3.660 0.037 -4.812 311 1HG LYS 48 2HG LYS 48 -5.354 1.579 -4.016 312 2HG LYS 48 1HG LYS 48 -4.208 2.481 -3.048 313 1HD LYS 48 2HD LYS 48 -4.302 2.430 -6.094 314 2HD LYS 48 1HD LYS 48 -4.908 3.726 -5.082 315 1HE LYS 48 2HE LYS 48 -2.452 3.914 -4.161 316 2HE LYS 48 1HE LYS 48 -2.007 2.917 -5.532 317 1HZ LYS 48 3HZ LYS 48 -3.634 5.027 -6.475 318 2HZ LYS 48 2HZ LYS 48 -2.387 5.650 -5.495 319 3HZ LYS 48 1HZ LYS 48 -1.981 4.722 -6.782 320 H GLN 49 H GLN 49 -5.958 0.556 -2.212 321 HA GLN 49 HA GLN 49 -6.846 -1.918 -1.488 322 1HB GLN 49 2HB GLN 49 -7.597 0.735 -1.219 323 2HB GLN 49 1HB GLN 49 -8.695 0.209 -2.492 324 1HG GLN 49 2HG GLN 49 -9.175 -1.723 -1.230 325 2HG GLN 49 1HG GLN 49 -8.155 -1.167 0.093 326 1HE2 GLN 49 2HE2 GLN 49 -11.689 -0.144 0.845 327 2HE2 GLN 49 1HE2 GLN 49 -11.000 -1.646 0.441 No H/Q in entry = 327 Start of MODEL 17 Raw file had 333 H/Q atoms Start of MODEL 17 1 1H GLY 1 1H GLY 1 -3.954 7.294 8.438 2 2H GLY 1 3H GLY 1 -5.384 6.406 8.204 3 3H GLY 1 2H GLY 1 -4.558 6.321 9.694 4 1HA GLY 1 2HA GLY 1 -3.304 4.628 8.938 5 2HA GLY 1 1HA GLY 1 -4.178 4.721 7.392 6 H VAL 2 H VAL 2 -1.703 4.198 6.748 7 HA VAL 2 HA VAL 2 -0.402 6.825 6.208 8 HB VAL 2 HB VAL 2 1.054 4.198 6.449 9 1HG1 VAL 2 3HG1 VAL 2 2.080 7.051 6.555 10 2HG1 VAL 2 2HG1 VAL 2 3.069 5.616 6.740 11 3HG1 VAL 2 1HG1 VAL 2 2.255 5.919 5.220 12 1HG2 VAL 2 3HG2 VAL 2 0.729 6.278 8.680 13 2HG2 VAL 2 2HG2 VAL 2 0.069 4.649 8.715 14 3HG2 VAL 2 1HG2 VAL 2 1.800 4.889 8.755 15 H SER 3 H SER 3 -0.019 7.095 4.137 16 HA SER 3 HA SER 3 -0.923 5.051 2.237 17 1HB SER 3 2HB SER 3 0.008 7.898 1.643 18 2HB SER 3 1HB SER 3 -0.959 6.850 0.608 19 HG SER 3 HG SER 3 -1.920 8.423 2.420 20 H CYS 4 H CYS 4 0.570 4.921 0.168 21 HA CYS 4 HA CYS 4 3.460 5.136 0.781 22 1HB CYS 4 2HB CYS 4 3.008 2.846 1.503 23 2HB CYS 4 1HB CYS 4 2.118 2.500 0.032 24 H LEU 5 H LEU 5 4.767 4.772 -1.112 25 HA LEU 5 HA LEU 5 3.558 5.890 -3.502 26 1HB LEU 5 2HB LEU 5 6.376 5.101 -2.690 27 2HB LEU 5 1HB LEU 5 6.009 5.579 -4.303 28 HG LEU 5 HG LEU 5 5.020 7.768 -3.201 29 1HD1 LEU 5 1HD1 LEU 5 5.140 6.865 -0.854 30 2HD1 LEU 5 3HD1 LEU 5 6.886 6.753 -1.006 31 3HD1 LEU 5 2HD1 LEU 5 6.098 8.323 -1.039 32 1HD2 LEU 5 2HD2 LEU 5 8.027 7.235 -3.207 33 2HD2 LEU 5 1HD2 LEU 5 7.069 7.722 -4.592 34 3HD2 LEU 5 3HD2 LEU 5 7.278 8.821 -3.245 35 H CYS 6 H CYS 6 2.866 4.624 -5.147 36 HA CYS 6 HA CYS 6 3.388 1.695 -4.957 37 1HB CYS 6 2HB CYS 6 1.801 3.285 -7.014 38 2HB CYS 6 1HB CYS 6 1.772 1.548 -6.810 39 H ASP 7 H ASP 7 3.785 0.792 -7.398 40 HA ASP 7 HA ASP 7 6.427 1.616 -8.048 41 1HB ASP 7 2HB ASP 7 4.408 -0.295 -9.115 42 2HB ASP 7 1HB ASP 7 5.356 0.425 -10.406 43 H SER 8 H SER 8 3.401 2.572 -9.098 44 HA SER 8 HA SER 8 4.109 4.282 -11.292 45 1HB SER 8 2HB SER 8 1.699 4.526 -9.398 46 2HB SER 8 1HB SER 8 1.811 5.157 -11.051 47 HG SER 8 HG SER 8 1.018 2.769 -10.514 48 H ASP 9 H ASP 9 4.038 4.746 -7.780 49 HA ASP 9 HA ASP 9 4.660 7.628 -8.077 50 1HB ASP 9 2HB ASP 9 4.460 5.892 -5.572 51 2HB ASP 9 1HB ASP 9 4.681 7.620 -5.578 52 H GLY 10 H GLY 10 6.392 6.922 -9.356 53 1HA GLY 10 2HA GLY 10 8.823 6.020 -7.883 54 2HA GLY 10 1HA GLY 10 8.599 5.864 -9.627 55 HA PRO 11 HA PRO 11 10.387 9.883 -10.033 56 1HB PRO 11 2HB PRO 11 9.225 10.993 -12.198 57 2HB PRO 11 1HB PRO 11 10.126 9.478 -12.336 58 1HG PRO 11 2HG PRO 11 7.101 9.812 -11.957 59 2HG PRO 11 1HG PRO 11 7.927 8.888 -13.216 60 1HD PRO 11 2HD PRO 11 7.034 7.688 -10.913 61 2HD PRO 11 1HD PRO 11 8.530 7.128 -11.687 62 H SER 12 H SER 12 10.232 12.112 -9.545 63 HA SER 12 HA SER 12 7.864 12.819 -7.970 64 1HB SER 12 2HB SER 12 9.435 14.840 -7.456 65 2HB SER 12 1HB SER 12 9.950 13.226 -6.938 66 HG SER 12 HG SER 12 10.525 14.413 -9.462 67 H VAL 13 H VAL 13 6.334 13.586 -9.044 68 HA VAL 13 HA VAL 13 6.714 15.646 -11.178 69 HB VAL 13 HB VAL 13 4.398 13.682 -11.122 70 1HG1 VAL 13 2HG1 VAL 13 5.566 15.332 -13.405 71 2HG1 VAL 13 1HG1 VAL 13 4.225 14.206 -13.540 72 3HG1 VAL 13 3HG1 VAL 13 4.055 15.644 -12.558 73 1HG2 VAL 13 1HG2 VAL 13 7.048 13.229 -12.549 74 2HG2 VAL 13 3HG2 VAL 13 6.400 12.265 -11.234 75 3HG2 VAL 13 2HG2 VAL 13 5.603 12.259 -12.793 76 H ARG 14 H ARG 14 5.298 17.437 -11.038 77 HA ARG 14 HA ARG 14 4.118 17.953 -8.462 78 1HB ARG 14 2HB ARG 14 3.570 19.278 -11.159 79 2HB ARG 14 1HB ARG 14 2.924 19.878 -9.646 80 1HG ARG 14 2HG ARG 14 5.276 20.131 -8.784 81 2HG ARG 14 1HG ARG 14 5.879 19.675 -10.371 82 1HD ARG 14 2HD ARG 14 4.553 21.619 -11.373 83 2HD ARG 14 1HD ARG 14 4.068 22.073 -9.747 84 HE ARG 14 HE ARG 14 6.649 22.276 -9.317 85 1HH1 ARG 14 2HH1 ARG 14 7.365 21.629 -12.024 86 2HH1 ARG 14 1HH1 ARG 14 7.556 23.138 -12.832 87 1HH2 ARG 14 1HH2 ARG 14 5.727 24.752 -10.218 88 2HH2 ARG 14 2HH2 ARG 14 6.542 25.099 -11.696 89 H GLY 15 H GLY 15 2.318 17.123 -7.697 90 1HA GLY 15 2HA GLY 15 -0.148 16.814 -7.948 91 2HA GLY 15 1HA GLY 15 0.161 16.209 -9.587 92 H ASN 16 H ASN 16 2.641 14.962 -8.531 93 HA ASN 16 HA ASN 16 1.538 12.346 -8.005 94 1HB ASN 16 2HB ASN 16 3.778 12.520 -9.113 95 2HB ASN 16 1HB ASN 16 4.404 13.394 -7.718 96 1HD2 ASN 16 2HD2 ASN 16 3.634 9.500 -6.997 97 2HD2 ASN 16 1HD2 ASN 16 2.560 10.301 -8.019 98 H THR 17 H THR 17 2.218 11.076 -6.068 99 HA THR 17 HA THR 17 2.821 12.219 -3.538 100 HB THR 17 HB THR 17 0.456 13.232 -3.817 101 HG1 THR 17 HG1 THR 17 0.209 12.741 -1.781 102 1HG2 THR 17 2HG2 THR 17 -0.483 11.362 -5.295 103 2HG2 THR 17 1HG2 THR 17 -0.446 10.291 -3.900 104 3HG2 THR 17 3HG2 THR 17 -1.489 11.700 -3.897 105 H LEU 18 H LEU 18 1.263 10.305 -2.238 106 HA LEU 18 HA LEU 18 2.366 7.707 -3.259 107 1HB LEU 18 2HB LEU 18 2.374 7.155 -0.732 108 2HB LEU 18 1HB LEU 18 3.656 8.183 -1.343 109 HG LEU 18 HG LEU 18 1.122 9.330 -0.203 110 1HD1 LEU 18 3HD1 LEU 18 2.165 7.718 1.456 111 2HD1 LEU 18 2HD1 LEU 18 3.700 8.524 1.273 112 3HD1 LEU 18 1HD1 LEU 18 2.349 9.368 2.018 113 1HD2 LEU 18 1HD2 LEU 18 4.047 10.313 -0.267 114 2HD2 LEU 18 3HD2 LEU 18 2.797 10.955 -1.300 115 3HD2 LEU 18 2HD2 LEU 18 2.708 11.219 0.418 116 H SER 19 H SER 19 0.526 7.253 -4.261 117 HA SER 19 HA SER 19 -2.139 7.559 -3.066 118 1HB SER 19 2HB SER 19 -1.333 7.504 -5.658 119 2HB SER 19 1HB SER 19 -1.755 5.801 -5.488 120 HG SER 19 HG SER 19 -3.399 7.815 -5.807 121 H GLY 20 H GLY 20 0.192 5.035 -2.908 122 1HA GLY 20 2HA GLY 20 -1.577 2.855 -2.529 123 2HA GLY 20 1HA GLY 20 0.135 2.876 -2.238 124 H THR 21 H THR 21 -0.691 1.559 -0.311 125 HA THR 21 HA THR 21 -0.685 3.198 2.026 126 HB THR 21 HB THR 21 -2.672 0.926 1.694 127 HG1 THR 21 HG1 THR 21 -2.825 3.610 0.949 128 1HG2 THR 21 2HG2 THR 21 -2.122 1.594 4.083 129 2HG2 THR 21 1HG2 THR 21 -2.676 3.218 3.708 130 3HG2 THR 21 3HG2 THR 21 -3.797 1.876 3.671 131 H LEU 22 H LEU 22 0.146 2.097 3.570 132 HA LEU 22 HA LEU 22 1.548 -0.412 2.744 133 1HB LEU 22 2HB LEU 22 3.061 1.225 3.167 134 2HB LEU 22 1HB LEU 22 2.325 1.831 4.638 135 HG LEU 22 HG LEU 22 3.616 -0.967 4.473 136 1HD1 LEU 22 2HD1 LEU 22 5.240 0.765 3.696 137 2HD1 LEU 22 1HD1 LEU 22 4.951 1.681 5.164 138 3HD1 LEU 22 3HD1 LEU 22 5.695 0.088 5.241 139 1HD2 LEU 22 1HD2 LEU 22 3.236 1.007 6.750 140 2HD2 LEU 22 3HD2 LEU 22 2.234 -0.412 6.515 141 3HD2 LEU 22 2HD2 LEU 22 3.948 -0.595 6.849 142 H TRP 23 H TRP 23 1.576 -2.111 3.947 143 HA TRP 23 HA TRP 23 -0.316 -2.333 6.224 144 1HB TRP 23 2HB TRP 23 0.159 -4.123 3.783 145 2HB TRP 23 1HB TRP 23 -0.568 -4.808 5.229 146 HD1 TRP 23 HD1 TRP 23 -1.505 -2.492 2.238 147 HE1 TRP 23 HE1 TRP 23 -3.851 -1.733 2.689 148 HE3 TRP 23 HE3 TRP 23 -2.099 -4.240 6.920 149 HZ2 TRP 23 HZ2 TRP 23 -5.836 -1.779 4.767 150 HZ3 TRP 23 HZ3 TRP 23 -4.217 -3.806 8.147 151 HH2 TRP 23 HH2 TRP 23 -6.072 -2.607 7.071 152 H LEU 24 H LEU 24 0.422 -3.288 7.941 153 HA LEU 24 HA LEU 24 3.292 -3.850 8.220 154 1HB LEU 24 2HB LEU 24 1.236 -4.093 10.446 155 2HB LEU 24 1HB LEU 24 2.915 -3.637 10.567 156 HG LEU 24 HG LEU 24 0.757 -1.950 9.247 157 1HD1 LEU 24 2HD1 LEU 24 0.478 -2.051 11.720 158 2HD1 LEU 24 1HD1 LEU 24 2.159 -1.588 11.937 159 3HD1 LEU 24 3HD1 LEU 24 1.019 -0.455 11.239 160 1HD2 LEU 24 3HD2 LEU 24 3.063 -1.615 8.345 161 2HD2 LEU 24 2HD2 LEU 24 2.560 -0.193 9.241 162 3HD2 LEU 24 1HD2 LEU 24 3.666 -1.349 9.962 163 H TYR 25 H TYR 25 0.475 -5.284 7.743 164 HA TYR 25 HA TYR 25 0.561 -7.798 9.000 165 1HB TYR 25 2HB TYR 25 -0.606 -6.913 6.334 166 2HB TYR 25 1HB TYR 25 -1.039 -8.408 7.043 167 HD1 TYR 25 HD1 TYR 25 -0.578 -5.985 9.718 168 HD2 TYR 25 HD2 TYR 25 -3.326 -7.416 6.775 169 HE1 TYR 25 HE1 TYR 25 -2.422 -5.026 10.959 170 HE2 TYR 25 HE2 TYR 25 -5.167 -6.448 8.036 171 HH TYR 25 HH TYR 25 -5.725 -5.540 10.159 172 HA PRO 26 HA PRO 26 4.067 -9.425 7.396 173 1HB PRO 26 2HB PRO 26 3.808 -12.130 7.739 174 2HB PRO 26 1HB PRO 26 3.867 -11.023 9.115 175 1HG PRO 26 2HG PRO 26 1.363 -12.123 7.710 176 2HG PRO 26 1HG PRO 26 1.729 -12.152 9.435 177 1HD PRO 26 2HD PRO 26 0.174 -10.165 8.418 178 2HD PRO 26 1HD PRO 26 1.378 -9.789 9.677 179 H SER 27 H SER 27 1.343 -9.855 5.728 180 HA SER 27 HA SER 27 2.789 -10.883 3.314 181 1HB SER 27 2HB SER 27 0.622 -11.918 2.653 182 2HB SER 27 1HB SER 27 1.270 -12.626 4.142 183 HG SER 27 HG SER 27 -0.978 -11.077 3.813 184 H GLY 28 H GLY 28 2.099 -8.205 4.416 185 1HA GLY 28 2HA GLY 28 1.463 -6.146 3.608 186 2HA GLY 28 1HA GLY 28 1.712 -6.843 2.025 187 H CYS 29 H CYS 29 0.182 -6.848 0.836 188 HA CYS 29 HA CYS 29 -2.153 -5.581 1.182 189 1HB CYS 29 2HB CYS 29 -0.974 -6.651 -0.956 190 2HB CYS 29 1HB CYS 29 -2.288 -7.792 -0.774 191 HA PRO 30 HA PRO 30 -4.510 -8.743 3.415 192 1HB PRO 30 2HB PRO 30 -6.437 -7.098 4.426 193 2HB PRO 30 1HB PRO 30 -4.812 -7.217 5.105 194 1HG PRO 30 2HG PRO 30 -5.936 -4.998 3.398 195 2HG PRO 30 1HG PRO 30 -4.719 -4.959 4.657 196 1HD PRO 30 2HD PRO 30 -4.267 -5.088 1.844 197 2HD PRO 30 1HD PRO 30 -3.023 -5.256 3.115 198 H SER 31 H SER 31 -6.388 -9.693 2.949 199 HA SER 31 HA SER 31 -7.299 -9.611 0.308 200 1HB SER 31 2HB SER 31 -7.532 -11.718 1.916 201 2HB SER 31 1HB SER 31 -8.895 -10.866 2.670 202 HG SER 31 HG SER 31 -8.880 -12.272 0.391 203 H GLY 32 H GLY 32 -8.202 -8.115 -0.448 204 1HA GLY 32 2HA GLY 32 -10.555 -7.016 -0.629 205 2HA GLY 32 1HA GLY 32 -10.104 -6.343 0.951 206 H TRP 33 H TRP 33 -7.195 -6.721 -0.512 207 HA TRP 33 HA TRP 33 -7.232 -4.052 -1.767 208 1HB TRP 33 2HB TRP 33 -5.181 -5.541 -0.016 209 2HB TRP 33 1HB TRP 33 -4.754 -4.094 -0.888 210 HD1 TRP 33 HD1 TRP 33 -7.693 -4.997 1.602 211 HE1 TRP 33 HE1 TRP 33 -7.937 -2.885 2.953 212 HE3 TRP 33 HE3 TRP 33 -4.072 -2.182 -0.473 213 HZ2 TRP 33 HZ2 TRP 33 -6.766 -0.222 3.173 214 HZ3 TRP 33 HZ3 TRP 33 -3.657 0.065 0.246 215 HH2 TRP 33 HH2 TRP 33 -4.947 1.085 2.051 216 H HIS 34 H HIS 34 -4.683 -4.457 -2.791 217 HA HIS 34 HA HIS 34 -4.868 -6.683 -4.623 218 1HB HIS 34 2HB HIS 34 -4.651 -3.754 -5.401 219 2HB HIS 34 1HB HIS 34 -4.243 -5.012 -6.554 220 HD1 HIS 34 HD1 HIS 34 -6.291 -6.230 -7.579 221 HD2 HIS 34 HD2 HIS 34 -7.386 -3.544 -4.685 222 HE1 HIS 34 HE1 HIS 34 -8.737 -6.003 -7.722 223 H ASN 35 H ASN 35 -2.811 -4.097 -5.063 224 HA ASN 35 HA ASN 35 -0.405 -4.752 -3.772 225 1HB ASN 35 2HB ASN 35 0.963 -5.804 -5.491 226 2HB ASN 35 1HB ASN 35 -0.508 -6.755 -5.502 227 1HD2 ASN 35 2HD2 ASN 35 -1.610 -5.171 -8.606 228 2HD2 ASN 35 1HD2 ASN 35 -2.273 -5.497 -7.070 229 H CYS 36 H CYS 36 1.261 -3.254 -4.478 230 HA CYS 36 HA CYS 36 0.520 -1.293 -6.571 231 1HB CYS 36 2HB CYS 36 -0.234 -0.797 -3.929 232 2HB CYS 36 1HB CYS 36 1.219 0.158 -4.098 233 H LYS 37 H LYS 37 2.824 -2.116 -3.960 234 HA LYS 37 HA LYS 37 4.980 -0.942 -5.570 235 1HB LYS 37 2HB LYS 37 4.595 -1.702 -2.718 236 2HB LYS 37 1HB LYS 37 6.222 -1.734 -3.224 237 1HG LYS 37 2HG LYS 37 4.387 0.637 -3.394 238 2HG LYS 37 1HG LYS 37 5.694 0.416 -2.258 239 1HD LYS 37 2HD LYS 37 6.853 0.031 -4.873 240 2HD LYS 37 1HD LYS 37 5.810 1.443 -4.968 241 1HE LYS 37 2HE LYS 37 6.887 2.186 -2.741 242 2HE LYS 37 1HE LYS 37 8.068 0.920 -3.036 243 1HZ LYS 37 1HZ LYS 37 7.719 2.438 -5.406 244 2HZ LYS 37 3HZ LYS 37 7.992 3.496 -4.140 245 3HZ LYS 37 2HZ LYS 37 9.127 2.284 -4.459 246 H ALA 38 H ALA 38 5.560 -2.295 -7.011 247 HA ALA 38 HA ALA 38 5.380 -5.154 -6.946 248 1HB ALA 38 2HB ALA 38 5.455 -3.877 -9.070 249 2HB ALA 38 1HB ALA 38 7.099 -3.368 -8.710 250 3HB ALA 38 3HB ALA 38 6.765 -5.051 -9.031 251 H HIS 39 H HIS 39 7.095 -3.894 -4.770 252 HA HIS 39 HA HIS 39 9.359 -5.794 -5.041 253 1HB HIS 39 2HB HIS 39 9.538 -2.876 -4.244 254 2HB HIS 39 1HB HIS 39 10.829 -4.044 -4.012 255 HD1 HIS 39 HD1 HIS 39 10.080 -1.629 -6.353 256 HD2 HIS 39 HD2 HIS 39 11.013 -5.569 -6.825 257 HE1 HIS 39 HE1 HIS 39 10.854 -1.890 -8.688 258 H GLY 40 H GLY 40 7.002 -4.488 -2.909 259 1HA GLY 40 2HA GLY 40 6.811 -6.192 -0.985 260 2HA GLY 40 1HA GLY 40 8.422 -5.690 -0.590 261 HA PRO 41 HA PRO 41 9.504 -3.970 -0.579 262 1HB PRO 41 2HB PRO 41 10.633 -1.823 0.562 263 2HB PRO 41 1HB PRO 41 9.451 -1.559 -0.727 264 1HG PRO 41 2HG PRO 41 8.950 -1.523 2.313 265 2HG PRO 41 1HG PRO 41 8.501 -0.296 1.128 266 1HD PRO 41 2HD PRO 41 6.792 -2.379 1.965 267 2HD PRO 41 1HD PRO 41 6.606 -1.539 0.418 268 H THR 42 H THR 42 11.590 -3.500 1.224 269 HA THR 42 HA THR 42 11.346 -5.756 2.976 270 HB THR 42 HB THR 42 13.804 -4.839 3.491 271 HG1 THR 42 HG1 THR 42 13.898 -2.857 2.755 272 1HG2 THR 42 2HG2 THR 42 12.986 -5.204 0.534 273 2HG2 THR 42 1HG2 THR 42 14.596 -5.448 1.193 274 3HG2 THR 42 3HG2 THR 42 13.302 -6.562 1.598 275 H ILE 43 H ILE 43 9.654 -3.384 3.508 276 HA ILE 43 HA ILE 43 10.043 -3.224 6.424 277 HB ILE 43 HB ILE 43 9.638 -0.682 4.725 278 1HG1 ILE 43 2HG1 ILE 43 11.995 -0.092 5.941 279 2HG1 ILE 43 1HG1 ILE 43 12.189 -1.829 5.891 280 1HG2 ILE 43 2HG2 ILE 43 10.085 -1.013 7.720 281 2HG2 ILE 43 1HG2 ILE 43 9.920 0.521 6.880 282 3HG2 ILE 43 3HG2 ILE 43 8.568 -0.589 6.939 283 1HD1 ILE 43 1HD1 ILE 43 11.829 -1.776 3.393 284 2HD1 ILE 43 3HD1 ILE 43 11.645 -0.040 3.481 285 3HD1 ILE 43 2HD1 ILE 43 13.185 -0.773 3.887 286 H GLY 44 H GLY 44 8.128 -4.312 6.700 287 1HA GLY 44 2HA GLY 44 5.797 -4.805 6.576 288 2HA GLY 44 1HA GLY 44 5.590 -3.047 6.360 289 H TRP 45 H TRP 45 4.001 -3.357 4.602 290 HA TRP 45 HA TRP 45 5.380 -4.035 2.068 291 1HB TRP 45 2HB TRP 45 2.595 -4.926 2.646 292 2HB TRP 45 1HB TRP 45 3.504 -5.258 1.197 293 HD1 TRP 45 HD1 TRP 45 4.030 -6.200 5.035 294 HE1 TRP 45 HE1 TRP 45 4.703 -8.624 4.956 295 HE3 TRP 45 HE3 TRP 45 4.067 -6.989 0.060 296 HZ2 TRP 45 HZ2 TRP 45 5.192 -10.742 3.076 297 HZ3 TRP 45 HZ3 TRP 45 4.632 -9.207 -0.878 298 HH2 TRP 45 HH2 TRP 45 5.203 -11.074 0.629 299 H CYS 46 H CYS 46 4.381 -3.047 0.288 300 HA CYS 46 HA CYS 46 2.577 -0.756 0.876 301 1HB CYS 46 2HB CYS 46 4.975 -1.200 -0.777 302 2HB CYS 46 1HB CYS 46 3.850 -0.065 -1.398 303 H CYS 47 H CYS 47 0.613 -1.090 0.127 304 HA CYS 47 HA CYS 47 0.213 -2.302 -2.536 305 1HB CYS 47 2HB CYS 47 -0.119 -4.015 -0.645 306 2HB CYS 47 1HB CYS 47 -1.495 -3.072 -0.140 307 H LYS 48 H LYS 48 -2.503 -2.240 -2.641 308 HA LYS 48 HA LYS 48 -3.496 0.371 -1.716 309 1HB LYS 48 2HB LYS 48 -2.360 0.910 -3.879 310 2HB LYS 48 1HB LYS 48 -3.317 -0.308 -4.700 311 1HG LYS 48 2HG LYS 48 -4.238 1.974 -5.062 312 2HG LYS 48 1HG LYS 48 -5.406 0.999 -4.203 313 1HD LYS 48 2HD LYS 48 -4.743 2.120 -2.030 314 2HD LYS 48 1HD LYS 48 -3.416 2.886 -2.844 315 1HE LYS 48 2HE LYS 48 -5.194 4.504 -2.467 316 2HE LYS 48 1HE LYS 48 -4.894 4.283 -4.176 317 1HZ LYS 48 3HZ LYS 48 -6.819 2.387 -3.362 318 2HZ LYS 48 2HZ LYS 48 -7.304 3.877 -2.772 319 3HZ LYS 48 1HZ LYS 48 -7.022 3.646 -4.433 320 H GLN 49 H GLN 49 -5.811 0.501 -1.849 321 HA GLN 49 HA GLN 49 -7.172 -1.963 -2.084 322 1HB GLN 49 2HB GLN 49 -6.959 -0.157 -0.024 323 2HB GLN 49 1HB GLN 49 -8.190 0.680 -0.952 324 1HG GLN 49 2HG GLN 49 -9.314 -1.338 -1.220 325 2HG GLN 49 1HG GLN 49 -8.141 -2.121 -0.121 326 1HE2 GLN 49 2HE2 GLN 49 -10.798 -1.386 2.258 327 2HE2 GLN 49 1HE2 GLN 49 -10.313 -2.583 1.144 No H/Q in entry = 327 Start of MODEL 18 Raw file had 333 H/Q atoms Start of MODEL 18 1 1H GLY 1 1H GLY 1 -2.996 5.071 8.972 2 2H GLY 1 3H GLY 1 -4.068 3.761 8.873 3 3H GLY 1 2H GLY 1 -3.025 3.901 10.210 4 1HA GLY 1 2HA GLY 1 -1.413 2.789 9.119 5 2HA GLY 1 1HA GLY 1 -2.506 2.641 7.721 6 H VAL 2 H VAL 2 -0.045 3.049 6.840 7 HA VAL 2 HA VAL 2 0.144 5.978 6.250 8 HB VAL 2 HB VAL 2 2.461 3.981 6.476 9 1HG1 VAL 2 1HG1 VAL 2 2.499 7.027 6.296 10 2HG1 VAL 2 3HG1 VAL 2 3.901 6.000 6.523 11 3HG1 VAL 2 2HG1 VAL 2 3.007 5.914 5.029 12 1HG2 VAL 2 3HG2 VAL 2 1.554 6.053 8.530 13 2HG2 VAL 2 2HG2 VAL 2 1.465 4.309 8.726 14 3HG2 VAL 2 1HG2 VAL 2 3.024 5.095 8.633 15 H SER 3 H SER 3 1.213 6.323 4.137 16 HA SER 3 HA SER 3 0.563 4.157 2.221 17 1HB SER 3 2HB SER 3 0.212 7.152 1.988 18 2HB SER 3 1HB SER 3 -0.032 6.047 0.665 19 HG SER 3 HG SER 3 -1.778 5.394 1.520 20 H CYS 4 H CYS 4 1.411 4.615 0.043 21 HA CYS 4 HA CYS 4 4.197 5.614 0.080 22 1HB CYS 4 2HB CYS 4 4.022 2.950 -1.182 23 2HB CYS 4 1HB CYS 4 5.252 3.623 -0.156 24 H LEU 5 H LEU 5 5.264 5.426 -2.045 25 HA LEU 5 HA LEU 5 3.569 6.375 -4.170 26 1HB LEU 5 2HB LEU 5 6.057 7.013 -3.344 27 2HB LEU 5 1HB LEU 5 6.518 5.731 -4.455 28 HG LEU 5 HG LEU 5 4.732 8.007 -4.991 29 1HD1 LEU 5 2HD1 LEU 5 7.059 8.828 -4.668 30 2HD1 LEU 5 1HD1 LEU 5 7.664 7.615 -5.795 31 3HD1 LEU 5 3HD1 LEU 5 6.683 8.949 -6.381 32 1HD2 LEU 5 3HD2 LEU 5 5.983 5.998 -6.962 33 2HD2 LEU 5 2HD2 LEU 5 4.268 6.153 -6.603 34 3HD2 LEU 5 1HD2 LEU 5 5.090 7.415 -7.479 35 H CYS 6 H CYS 6 2.414 4.807 -5.274 36 HA CYS 6 HA CYS 6 3.641 2.167 -5.623 37 1HB CYS 6 2HB CYS 6 0.932 3.147 -6.473 38 2HB CYS 6 1HB CYS 6 1.507 1.536 -6.507 39 H ASP 7 H ASP 7 3.565 1.103 -7.666 40 HA ASP 7 HA ASP 7 4.966 2.532 -9.708 41 1HB ASP 7 2HB ASP 7 3.946 -0.245 -9.274 42 2HB ASP 7 1HB ASP 7 4.301 0.276 -10.900 43 H SER 8 H SER 8 2.181 3.314 -9.225 44 HA SER 8 HA SER 8 1.432 3.783 -12.053 45 1HB SER 8 2HB SER 8 -0.498 2.500 -10.043 46 2HB SER 8 1HB SER 8 -0.937 3.055 -11.665 47 HG SER 8 HG SER 8 1.310 1.617 -11.898 48 H ASP 9 H ASP 9 2.281 5.253 -9.531 49 HA ASP 9 HA ASP 9 0.028 7.142 -9.181 50 1HB ASP 9 2HB ASP 9 2.865 7.143 -7.966 51 2HB ASP 9 1HB ASP 9 1.564 8.179 -7.424 52 H GLY 10 H GLY 10 2.019 9.302 -8.785 53 1HA GLY 10 2HA GLY 10 3.324 9.939 -11.216 54 2HA GLY 10 1HA GLY 10 1.776 10.820 -11.032 55 HA PRO 11 HA PRO 11 5.161 12.325 -8.004 56 1HB PRO 11 2HB PRO 11 6.745 14.060 -9.278 57 2HB PRO 11 1HB PRO 11 6.957 12.317 -9.505 58 1HG PRO 11 2HG PRO 11 5.330 14.260 -11.243 59 2HG PRO 11 1HG PRO 11 6.604 13.158 -11.776 60 1HD PRO 11 2HD PRO 11 3.929 12.450 -11.902 61 2HD PRO 11 1HD PRO 11 5.183 11.236 -11.564 62 H SER 12 H SER 12 4.828 14.098 -6.586 63 HA SER 12 HA SER 12 3.660 16.602 -7.614 64 1HB SER 12 2HB SER 12 1.614 16.482 -6.253 65 2HB SER 12 1HB SER 12 1.691 14.944 -7.096 66 HG SER 12 HG SER 12 2.898 14.226 -5.120 67 H VAL 13 H VAL 13 3.141 17.704 -5.128 68 HA VAL 13 HA VAL 13 5.840 18.196 -4.237 69 HB VAL 13 HB VAL 13 4.726 19.635 -2.453 70 1HG1 VAL 13 1HG1 VAL 13 5.117 20.538 -4.732 71 2HG1 VAL 13 3HG1 VAL 13 3.564 19.926 -5.264 72 3HG1 VAL 13 2HG1 VAL 13 3.643 21.189 -4.052 73 1HG2 VAL 13 2HG2 VAL 13 2.723 18.212 -2.020 74 2HG2 VAL 13 1HG2 VAL 13 2.264 19.853 -2.431 75 3HG2 VAL 13 3HG2 VAL 13 2.100 18.576 -3.620 76 H ARG 14 H ARG 14 6.291 18.213 -1.769 77 HA ARG 14 HA ARG 14 6.324 15.415 -0.966 78 1HB ARG 14 2HB ARG 14 7.205 17.970 0.499 79 2HB ARG 14 1HB ARG 14 7.498 16.374 1.134 80 1HG ARG 14 2HG ARG 14 8.459 16.847 -1.672 81 2HG ARG 14 1HG ARG 14 9.285 17.746 -0.417 82 1HD ARG 14 2HD ARG 14 10.437 15.585 -0.880 83 2HD ARG 14 1HD ARG 14 9.865 15.656 0.776 84 HE ARG 14 HE ARG 14 7.856 14.445 -0.910 85 1HH1 ARG 14 1HH2 ARG 14 9.355 13.642 1.746 86 2HH1 ARG 14 2HH2 ARG 14 9.857 12.048 1.352 87 1HH2 ARG 14 2HH1 ARG 14 9.145 12.649 -2.102 88 2HH2 ARG 14 1HH1 ARG 14 9.672 11.412 -1.022 89 H GLY 15 H GLY 15 5.642 14.863 1.328 90 1HA GLY 15 2HA GLY 15 3.828 14.650 2.884 91 2HA GLY 15 1HA GLY 15 3.492 16.360 2.565 92 H ASN 16 H ASN 16 3.783 14.383 -0.111 93 HA ASN 16 HA ASN 16 1.095 13.435 -0.528 94 1HB ASN 16 2HB ASN 16 0.945 15.970 -1.050 95 2HB ASN 16 1HB ASN 16 2.167 15.716 -2.293 96 1HD2 ASN 16 2HD2 ASN 16 -0.849 15.425 -4.248 97 2HD2 ASN 16 1HD2 ASN 16 0.278 16.573 -3.692 98 H THR 17 H THR 17 1.288 12.774 -3.084 99 HA THR 17 HA THR 17 2.428 11.720 -4.806 100 HB THR 17 HB THR 17 5.042 12.014 -3.280 101 HG1 THR 17 HG1 THR 17 4.564 14.168 -3.570 102 1HG2 THR 17 1HG2 THR 17 4.247 12.030 -6.242 103 2HG2 THR 17 3HG2 THR 17 5.915 12.152 -5.660 104 3HG2 THR 17 2HG2 THR 17 5.001 10.663 -5.447 105 H LEU 18 H LEU 18 1.264 10.392 -2.851 106 HA LEU 18 HA LEU 18 2.506 7.680 -2.880 107 1HB LEU 18 2HB LEU 18 2.363 7.338 -0.526 108 2HB LEU 18 1HB LEU 18 3.357 8.738 -0.801 109 HG LEU 18 HG LEU 18 0.508 8.612 0.161 110 1HD1 LEU 18 2HD1 LEU 18 2.296 8.095 1.827 111 2HD1 LEU 18 1HD1 LEU 18 3.101 9.601 1.447 112 3HD1 LEU 18 3HD1 LEU 18 1.532 9.622 2.243 113 1HD2 LEU 18 2HD2 LEU 18 2.146 11.121 -0.382 114 2HD2 LEU 18 1HD2 LEU 18 0.640 10.655 -1.181 115 3HD2 LEU 18 3HD2 LEU 18 0.620 11.092 0.499 116 H SER 19 H SER 19 0.926 6.623 -3.928 117 HA SER 19 HA SER 19 -1.900 7.257 -3.186 118 1HB SER 19 2HB SER 19 -1.114 7.442 -5.626 119 2HB SER 19 1HB SER 19 -1.024 5.676 -5.627 120 HG SER 19 HG SER 19 -3.224 5.867 -4.564 121 H GLY 20 H GLY 20 0.362 4.859 -2.532 122 1HA GLY 20 2HA GLY 20 -1.620 2.755 -2.445 123 2HA GLY 20 1HA GLY 20 0.072 2.548 -2.062 124 H THR 21 H THR 21 -0.785 1.383 -0.139 125 HA THR 21 HA THR 21 -0.933 3.042 2.186 126 HB THR 21 HB THR 21 -2.764 0.671 1.904 127 HG1 THR 21 HG1 THR 21 -3.039 3.239 0.873 128 1HG2 THR 21 1HG2 THR 21 -2.878 3.171 3.671 129 2HG2 THR 21 3HG2 THR 21 -3.958 1.784 3.771 130 3HG2 THR 21 2HG2 THR 21 -2.270 1.612 4.212 131 H LEU 22 H LEU 22 0.120 1.863 3.686 132 HA LEU 22 HA LEU 22 1.405 -0.633 2.752 133 1HB LEU 22 2HB LEU 22 2.996 0.971 3.136 134 2HB LEU 22 1HB LEU 22 2.293 1.595 4.620 135 HG LEU 22 HG LEU 22 3.315 -1.282 4.489 136 1HD1 LEU 22 3HD1 LEU 22 5.070 1.180 4.946 137 2HD1 LEU 22 2HD1 LEU 22 5.577 -0.492 5.120 138 3HD1 LEU 22 1HD1 LEU 22 5.141 0.134 3.540 139 1HD2 LEU 22 2HD2 LEU 22 3.328 0.890 6.646 140 2HD2 LEU 22 1HD2 LEU 22 2.156 -0.414 6.569 141 3HD2 LEU 22 3HD2 LEU 22 3.857 -0.765 6.834 142 H TRP 23 H TRP 23 1.435 -2.321 3.929 143 HA TRP 23 HA TRP 23 -0.398 -2.505 6.265 144 1HB TRP 23 2HB TRP 23 0.015 -4.314 3.831 145 2HB TRP 23 1HB TRP 23 -0.736 -4.958 5.290 146 HD1 TRP 23 HD1 TRP 23 -1.544 -2.501 2.320 147 HE1 TRP 23 HE1 TRP 23 -3.882 -1.736 2.711 148 HE3 TRP 23 HE3 TRP 23 -2.394 -4.476 6.923 149 HZ2 TRP 23 HZ2 TRP 23 -5.934 -1.815 4.653 150 HZ3 TRP 23 HZ3 TRP 23 -4.582 -4.029 8.027 151 HH2 TRP 23 HH2 TRP 23 -6.331 -2.732 6.894 152 H LEU 24 H LEU 24 0.375 -3.388 7.994 153 HA LEU 24 HA LEU 24 3.225 -4.072 8.182 154 1HB LEU 24 2HB LEU 24 1.274 -4.192 10.516 155 2HB LEU 24 1HB LEU 24 2.975 -3.802 10.525 156 HG LEU 24 HG LEU 24 0.828 -2.048 9.312 157 1HD1 LEU 24 2HD1 LEU 24 0.679 -2.124 11.802 158 2HD1 LEU 24 1HD1 LEU 24 2.388 -1.735 11.927 159 3HD1 LEU 24 3HD1 LEU 24 1.262 -0.556 11.282 160 1HD2 LEU 24 1HD2 LEU 24 3.088 -1.829 8.293 161 2HD2 LEU 24 3HD2 LEU 24 2.689 -0.367 9.184 162 3HD2 LEU 24 2HD2 LEU 24 3.799 -1.546 9.861 163 H TYR 25 H TYR 25 0.309 -5.398 7.927 164 HA TYR 25 HA TYR 25 0.344 -7.878 9.247 165 1HB TYR 25 2HB TYR 25 -0.781 -7.161 6.510 166 2HB TYR 25 1HB TYR 25 -1.215 -8.605 7.303 167 HD1 TYR 25 HD1 TYR 25 -0.906 -6.125 9.900 168 HD2 TYR 25 HD2 TYR 25 -3.471 -7.597 6.818 169 HE1 TYR 25 HE1 TYR 25 -2.841 -5.143 11.023 170 HE2 TYR 25 HE2 TYR 25 -5.387 -6.614 7.953 171 HH TYR 25 HH TYR 25 -6.083 -5.712 9.921 172 HA PRO 26 HA PRO 26 3.826 -9.660 7.646 173 1HB PRO 26 2HB PRO 26 3.520 -12.344 8.158 174 2HB PRO 26 1HB PRO 26 3.663 -11.161 9.462 175 1HG PRO 26 2HG PRO 26 1.083 -12.286 8.223 176 2HG PRO 26 1HG PRO 26 1.516 -12.212 9.934 177 1HD PRO 26 2HD PRO 26 -0.046 -10.265 8.833 178 2HD PRO 26 1HD PRO 26 1.190 -9.831 10.037 179 H SER 27 H SER 27 1.017 -10.249 6.144 180 HA SER 27 HA SER 27 2.379 -11.459 3.750 181 1HB SER 27 2HB SER 27 0.136 -12.307 3.135 182 2HB SER 27 1HB SER 27 0.660 -12.993 4.686 183 HG SER 27 HG SER 27 -1.319 -11.100 4.180 184 H GLY 28 H GLY 28 1.788 -8.704 4.843 185 1HA GLY 28 2HA GLY 28 1.404 -6.623 3.997 186 2HA GLY 28 1HA GLY 28 1.558 -7.370 2.427 187 H CYS 29 H CYS 29 0.142 -7.013 1.217 188 HA CYS 29 HA CYS 29 -2.099 -5.609 1.557 189 1HB CYS 29 2HB CYS 29 -0.867 -6.477 -0.617 190 2HB CYS 29 1HB CYS 29 -2.218 -7.591 -0.639 191 HA PRO 30 HA PRO 30 -4.756 -8.748 3.360 192 1HB PRO 30 2HB PRO 30 -6.622 -7.083 4.436 193 2HB PRO 30 1HB PRO 30 -5.016 -7.295 5.134 194 1HG PRO 30 2HG PRO 30 -6.010 -4.949 3.483 195 2HG PRO 30 1HG PRO 30 -4.855 -5.016 4.796 196 1HD PRO 30 2HD PRO 30 -4.255 -5.005 2.014 197 2HD PRO 30 1HD PRO 30 -3.103 -5.324 3.337 198 H SER 31 H SER 31 -6.097 -9.821 2.359 199 HA SER 31 HA SER 31 -7.132 -9.561 -0.150 200 1HB SER 31 2HB SER 31 -8.857 -11.411 0.786 201 2HB SER 31 1HB SER 31 -7.135 -11.789 0.978 202 HG SER 31 HG SER 31 -8.593 -10.221 2.839 203 H GLY 32 H GLY 32 -8.147 -8.011 -0.765 204 1HA GLY 32 2HA GLY 32 -10.609 -7.143 -0.897 205 2HA GLY 32 1HA GLY 32 -10.228 -6.569 0.749 206 H TRP 33 H TRP 33 -7.293 -6.641 -0.531 207 HA TRP 33 HA TRP 33 -7.283 -3.953 -1.627 208 1HB TRP 33 2HB TRP 33 -5.333 -5.623 0.104 209 2HB TRP 33 1HB TRP 33 -4.804 -4.184 -0.718 210 HD1 TRP 33 HD1 TRP 33 -7.773 -5.048 1.700 211 HE1 TRP 33 HE1 TRP 33 -8.055 -2.884 2.975 212 HE3 TRP 33 HE3 TRP 33 -4.172 -2.304 -0.454 213 HZ2 TRP 33 HZ2 TRP 33 -6.862 -0.182 3.094 214 HZ3 TRP 33 HZ3 TRP 33 -3.729 -0.013 0.183 215 HH2 TRP 33 HH2 TRP 33 -5.027 1.057 1.916 216 H HIS 34 H HIS 34 -4.724 -4.308 -2.687 217 HA HIS 34 HA HIS 34 -4.937 -6.579 -4.451 218 1HB HIS 34 2HB HIS 34 -4.878 -3.642 -5.311 219 2HB HIS 34 1HB HIS 34 -4.608 -4.961 -6.455 220 HD1 HIS 34 HD1 HIS 34 -7.377 -3.096 -5.020 221 HD2 HIS 34 HD2 HIS 34 -6.842 -6.907 -6.394 222 HE1 HIS 34 HE1 HIS 34 -9.612 -3.999 -5.430 223 H ASN 35 H ASN 35 -2.895 -4.241 -5.560 224 HA ASN 35 HA ASN 35 -0.564 -4.742 -3.938 225 1HB ASN 35 2HB ASN 35 0.734 -5.871 -5.839 226 2HB ASN 35 1HB ASN 35 -0.542 -6.882 -5.186 227 1HD2 ASN 35 2HD2 ASN 35 -0.626 -6.576 -9.006 228 2HD2 ASN 35 1HD2 ASN 35 0.740 -6.686 -7.997 229 H CYS 36 H CYS 36 1.109 -3.268 -4.648 230 HA CYS 36 HA CYS 36 0.442 -1.484 -6.943 231 1HB CYS 36 2HB CYS 36 -0.124 0.354 -5.732 232 2HB CYS 36 1HB CYS 36 -0.566 -0.819 -4.539 233 H LYS 37 H LYS 37 2.563 -2.328 -4.355 234 HA LYS 37 HA LYS 37 4.904 -1.350 -5.792 235 1HB LYS 37 2HB LYS 37 4.071 -1.561 -2.915 236 2HB LYS 37 1HB LYS 37 5.764 -1.564 -3.121 237 1HG LYS 37 2HG LYS 37 3.894 0.697 -3.968 238 2HG LYS 37 1HG LYS 37 4.918 0.691 -2.557 239 1HD LYS 37 2HD LYS 37 6.210 1.923 -3.937 240 2HD LYS 37 1HD LYS 37 6.929 0.349 -4.005 241 1HE LYS 37 2HE LYS 37 6.527 0.049 -6.187 242 2HE LYS 37 1HE LYS 37 4.869 0.592 -6.083 243 1HZ LYS 37 2HZ LYS 37 6.526 2.846 -5.769 244 2HZ LYS 37 1HZ LYS 37 6.974 1.887 -7.173 245 3HZ LYS 37 3HZ LYS 37 5.441 2.440 -6.996 246 H ALA 38 H ALA 38 5.535 -2.964 -6.866 247 HA ALA 38 HA ALA 38 5.185 -5.743 -5.958 248 1HB ALA 38 1HB ALA 38 6.731 -4.638 -8.374 249 2HB ALA 38 3HB ALA 38 6.348 -6.334 -8.115 250 3HB ALA 38 2HB ALA 38 5.059 -5.175 -8.416 251 H HIS 39 H HIS 39 7.151 -3.444 -5.003 252 HA HIS 39 HA HIS 39 9.462 -5.265 -4.530 253 1HB HIS 39 2HB HIS 39 9.419 -2.214 -4.860 254 2HB HIS 39 1HB HIS 39 10.862 -3.151 -4.458 255 HD1 HIS 39 HD1 HIS 39 10.894 -5.367 -6.360 256 HD2 HIS 39 HD2 HIS 39 9.445 -1.729 -7.556 257 HE1 HIS 39 HE1 HIS 39 11.019 -5.328 -8.823 258 H GLY 40 H GLY 40 9.753 -2.392 -2.799 259 1HA GLY 40 2HA GLY 40 8.959 -3.842 -0.338 260 2HA GLY 40 1HA GLY 40 10.207 -2.627 -0.429 261 HA PRO 41 HA PRO 41 10.531 -1.106 1.049 262 1HB PRO 41 2HB PRO 41 10.046 -0.704 3.705 263 2HB PRO 41 1HB PRO 41 9.812 0.580 2.513 264 1HG PRO 41 2HG PRO 41 7.716 -1.374 3.601 265 2HG PRO 41 1HG PRO 41 7.630 0.392 3.580 266 1HD PRO 41 2HD PRO 41 6.461 -1.034 1.564 267 2HD PRO 41 1HD PRO 41 7.341 0.456 1.163 268 H THR 42 H THR 42 11.861 -2.489 2.679 269 HA THR 42 HA THR 42 11.054 -5.242 2.383 270 HB THR 42 HB THR 42 13.281 -4.491 4.338 271 HG1 THR 42 HG1 THR 42 14.388 -3.471 2.765 272 1HG2 THR 42 3HG2 THR 42 13.231 -6.135 1.734 273 2HG2 THR 42 2HG2 THR 42 14.511 -6.150 2.938 274 3HG2 THR 42 1HG2 THR 42 12.944 -6.847 3.313 275 H ILE 43 H ILE 43 10.688 -2.853 4.766 276 HA ILE 43 HA ILE 43 9.695 -4.786 6.797 277 HB ILE 43 HB ILE 43 11.380 -3.326 7.724 278 1HG1 ILE 43 2HG1 ILE 43 10.226 -1.947 9.416 279 2HG1 ILE 43 1HG1 ILE 43 8.736 -2.032 8.504 280 1HG2 ILE 43 3HG2 ILE 43 9.961 -0.937 6.476 281 2HG2 ILE 43 2HG2 ILE 43 11.357 -0.839 7.529 282 3HG2 ILE 43 1HG2 ILE 43 11.505 -1.598 5.962 283 1HD1 ILE 43 2HD1 ILE 43 10.208 -4.421 9.721 284 2HD1 ILE 43 1HD1 ILE 43 8.753 -3.683 10.362 285 3HD1 ILE 43 3HD1 ILE 43 8.696 -4.529 8.832 286 H GLY 44 H GLY 44 7.612 -5.190 6.372 287 1HA GLY 44 2HA GLY 44 5.279 -4.656 6.501 288 2HA GLY 44 1HA GLY 44 5.660 -2.945 6.234 289 H TRP 45 H TRP 45 3.759 -3.592 4.520 290 HA TRP 45 HA TRP 45 5.225 -4.176 1.962 291 1HB TRP 45 2HB TRP 45 2.408 -5.126 2.482 292 2HB TRP 45 1HB TRP 45 3.415 -5.500 1.113 293 HD1 TRP 45 HD1 TRP 45 4.044 -6.129 5.001 294 HE1 TRP 45 HE1 TRP 45 4.517 -8.583 5.132 295 HE3 TRP 45 HE3 TRP 45 3.576 -7.393 0.152 296 HZ2 TRP 45 HZ2 TRP 45 4.667 -10.931 3.428 297 HZ3 TRP 45 HZ3 TRP 45 3.871 -9.725 -0.594 298 HH2 TRP 45 HH2 TRP 45 4.417 -11.484 1.045 299 H CYS 46 H CYS 46 4.661 -2.724 0.288 300 HA CYS 46 HA CYS 46 2.550 -0.753 0.984 301 1HB CYS 46 2HB CYS 46 4.912 -0.845 -0.871 302 2HB CYS 46 1HB CYS 46 3.667 0.315 -1.172 303 H CYS 47 H CYS 47 0.676 -0.764 -0.047 304 HA CYS 47 HA CYS 47 0.343 -2.117 -2.637 305 1HB CYS 47 2HB CYS 47 0.101 -3.789 -0.711 306 2HB CYS 47 1HB CYS 47 -1.297 -2.877 -0.186 307 H LYS 48 H LYS 48 -2.423 -2.093 -2.727 308 HA LYS 48 HA LYS 48 -3.359 0.551 -1.824 309 1HB LYS 48 2HB LYS 48 -3.947 1.289 -4.142 310 2HB LYS 48 1HB LYS 48 -2.215 1.082 -4.058 311 1HG LYS 48 2HG LYS 48 -2.369 -1.148 -5.165 312 2HG LYS 48 1HG LYS 48 -4.085 -1.115 -5.090 313 1HD LYS 48 2HD LYS 48 -2.502 1.010 -6.590 314 2HD LYS 48 1HD LYS 48 -2.957 -0.494 -7.345 315 1HE LYS 48 2HE LYS 48 -4.903 1.556 -6.136 316 2HE LYS 48 1HE LYS 48 -4.617 1.292 -7.843 317 1HZ LYS 48 1HZ LYS 48 -5.290 -1.192 -6.607 318 2HZ LYS 48 3HZ LYS 48 -6.370 -0.117 -6.105 319 3HZ LYS 48 2HZ LYS 48 -6.179 -0.342 -7.782 320 H GLN 49 H GLN 49 -5.870 0.571 -2.363 321 HA GLN 49 HA GLN 49 -6.659 -2.119 -2.054 322 1HB GLN 49 2HB GLN 49 -7.554 0.384 -1.062 323 2HB GLN 49 1HB GLN 49 -8.693 0.093 -2.386 324 1HG GLN 49 2HG GLN 49 -8.664 -2.264 -1.617 325 2HG GLN 49 1HG GLN 49 -7.895 -1.665 -0.147 326 1HE2 GLN 49 2HE2 GLN 49 -11.607 -1.980 0.223 327 2HE2 GLN 49 1HE2 GLN 49 -10.444 -3.047 -0.432 No H/Q in entry = 327 Start of MODEL 19 Raw file had 333 H/Q atoms Start of MODEL 19 1 1H GLY 1 2H GLY 1 -1.952 5.763 10.384 2 2H GLY 1 1H GLY 1 -3.504 5.153 10.682 3 3H GLY 1 3H GLY 1 -2.132 4.262 11.165 4 1HA GLY 1 2HA GLY 1 -2.063 3.228 9.196 5 2HA GLY 1 1HA GLY 1 -3.454 4.201 8.655 6 H VAL 2 H VAL 2 -1.152 3.659 6.917 7 HA VAL 2 HA VAL 2 -0.389 6.429 6.418 8 HB VAL 2 HB VAL 2 1.347 6.003 7.797 9 1HG1 VAL 2 2HG1 VAL 2 1.573 3.126 6.744 10 2HG1 VAL 2 1HG1 VAL 2 2.628 3.820 7.969 11 3HG1 VAL 2 3HG1 VAL 2 0.934 3.588 8.316 12 1HG2 VAL 2 2HG2 VAL 2 2.336 6.690 5.658 13 2HG2 VAL 2 1HG2 VAL 2 3.435 5.609 6.496 14 3HG2 VAL 2 3HG2 VAL 2 2.481 5.017 5.152 15 H SER 3 H SER 3 -0.312 6.878 4.441 16 HA SER 3 HA SER 3 -1.000 5.002 2.384 17 1HB SER 3 2HB SER 3 -0.089 7.894 1.974 18 2HB SER 3 1HB SER 3 -1.227 6.942 1.001 19 HG SER 3 HG SER 3 -2.684 7.610 2.347 20 H CYS 4 H CYS 4 0.278 5.044 0.250 21 HA CYS 4 HA CYS 4 3.181 5.372 0.389 22 1HB CYS 4 2HB CYS 4 2.869 3.096 1.452 23 2HB CYS 4 1HB CYS 4 2.041 2.564 0.000 24 H LEU 5 H LEU 5 4.043 5.511 -1.740 25 HA LEU 5 HA LEU 5 2.174 5.916 -3.905 26 1HB LEU 5 2HB LEU 5 3.946 6.776 -4.999 27 2HB LEU 5 1HB LEU 5 4.466 7.050 -3.371 28 HG LEU 5 HG LEU 5 5.387 4.751 -5.145 29 1HD1 LEU 5 1HD1 LEU 5 6.745 7.254 -4.151 30 2HD1 LEU 5 3HD1 LEU 5 7.528 5.967 -5.072 31 3HD1 LEU 5 2HD1 LEU 5 6.227 6.900 -5.797 32 1HD2 LEU 5 2HD2 LEU 5 6.267 5.501 -2.310 33 2HD2 LEU 5 1HD2 LEU 5 5.357 4.060 -2.730 34 3HD2 LEU 5 3HD2 LEU 5 6.996 4.249 -3.303 35 H CYS 6 H CYS 6 2.524 4.855 -5.963 36 HA CYS 6 HA CYS 6 2.815 1.901 -5.564 37 1HB CYS 6 2HB CYS 6 1.347 3.544 -7.659 38 2HB CYS 6 1HB CYS 6 1.354 1.789 -7.599 39 H ASP 7 H ASP 7 3.626 0.825 -7.805 40 HA ASP 7 HA ASP 7 6.278 2.001 -8.258 41 1HB ASP 7 2HB ASP 7 5.303 -0.610 -8.410 42 2HB ASP 7 1HB ASP 7 5.411 -0.160 -10.108 43 H SER 8 H SER 8 3.335 2.553 -9.605 44 HA SER 8 HA SER 8 4.427 3.447 -12.213 45 1HB SER 8 2HB SER 8 2.198 2.286 -12.253 46 2HB SER 8 1HB SER 8 1.537 3.473 -11.116 47 HG SER 8 HG SER 8 2.433 5.034 -12.836 48 H ASP 9 H ASP 9 4.139 4.557 -9.086 49 HA ASP 9 HA ASP 9 3.547 7.351 -9.813 50 1HB ASP 9 2HB ASP 9 4.129 5.970 -7.167 51 2HB ASP 9 1HB ASP 9 3.936 7.703 -7.307 52 H GLY 10 H GLY 10 5.172 7.988 -11.005 53 1HA GLY 10 2HA GLY 10 7.971 7.885 -9.948 54 2HA GLY 10 1HA GLY 10 7.518 8.140 -11.642 55 HA PRO 11 HA PRO 11 6.191 12.159 -9.495 56 1HB PRO 11 2HB PRO 11 6.946 12.743 -6.947 57 2HB PRO 11 1HB PRO 11 5.524 11.751 -7.282 58 1HG PRO 11 2HG PRO 11 8.407 10.831 -6.718 59 2HG PRO 11 1HG PRO 11 6.953 10.290 -5.870 60 1HD PRO 11 2HD PRO 11 7.950 8.795 -7.932 61 2HD PRO 11 1HD PRO 11 6.193 9.027 -7.762 62 H SER 12 H SER 12 7.268 14.223 -8.701 63 HA SER 12 HA SER 12 9.871 14.428 -10.025 64 1HB SER 12 2HB SER 12 9.249 16.994 -9.546 65 2HB SER 12 1HB SER 12 8.267 16.101 -10.721 66 HG SER 12 HG SER 12 7.719 16.652 -7.978 67 H VAL 13 H VAL 13 11.448 16.079 -9.005 68 HA VAL 13 HA VAL 13 12.160 15.052 -6.389 69 HB VAL 13 HB VAL 13 13.941 16.735 -6.492 70 1HG1 VAL 13 1HG1 VAL 13 14.280 14.475 -7.479 71 2HG1 VAL 13 3HG1 VAL 13 13.596 14.998 -9.005 72 3HG1 VAL 13 2HG1 VAL 13 15.141 15.633 -8.472 73 1HG2 VAL 13 2HG2 VAL 13 12.894 18.550 -7.912 74 2HG2 VAL 13 1HG2 VAL 13 14.386 18.013 -8.630 75 3HG2 VAL 13 3HG2 VAL 13 12.859 17.476 -9.291 76 H ARG 14 H ARG 14 10.374 15.499 -5.395 77 HA ARG 14 HA ARG 14 9.567 16.575 -3.382 78 1HB ARG 14 2HB ARG 14 11.031 18.687 -3.905 79 2HB ARG 14 1HB ARG 14 9.780 19.174 -5.033 80 1HG ARG 14 2HG ARG 14 8.153 19.304 -3.200 81 2HG ARG 14 1HG ARG 14 9.376 18.732 -2.063 82 1HD ARG 14 2HD ARG 14 10.824 20.724 -2.607 83 2HD ARG 14 1HD ARG 14 9.624 21.297 -3.757 84 HE ARG 14 HE ARG 14 8.054 21.480 -1.726 85 1HH1 ARG 14 1HH2 ARG 14 9.856 20.349 0.174 86 2HH1 ARG 14 2HH2 ARG 14 10.600 21.681 0.982 87 1HH2 ARG 14 2HH1 ARG 14 9.638 23.840 -1.702 88 2HH2 ARG 14 1HH1 ARG 14 10.467 23.835 -0.199 89 H GLY 15 H GLY 15 7.409 16.850 -3.132 90 1HA GLY 15 2HA GLY 15 5.128 17.170 -3.842 91 2HA GLY 15 1HA GLY 15 5.684 17.227 -5.527 92 H ASN 16 H ASN 16 6.664 14.887 -3.125 93 HA ASN 16 HA ASN 16 6.279 12.622 -4.771 94 1HB ASN 16 2HB ASN 16 6.353 11.330 -2.552 95 2HB ASN 16 1HB ASN 16 7.725 12.371 -2.854 96 1HD2 ASN 16 2HD2 ASN 16 5.701 13.049 0.496 97 2HD2 ASN 16 1HD2 ASN 16 5.625 11.556 -0.316 98 H THR 17 H THR 17 4.657 11.178 -5.010 99 HA THR 17 HA THR 17 2.078 11.902 -3.744 100 HB THR 17 HB THR 17 2.028 12.135 -6.273 101 HG1 THR 17 HG1 THR 17 0.087 11.421 -5.897 102 1HG2 THR 17 3HG2 THR 17 3.700 10.240 -6.805 103 2HG2 THR 17 2HG2 THR 17 2.473 9.105 -6.267 104 3HG2 THR 17 1HG2 THR 17 2.182 10.102 -7.674 105 H LEU 18 H LEU 18 0.877 10.205 -2.892 106 HA LEU 18 HA LEU 18 2.013 7.509 -2.835 107 1HB LEU 18 2HB LEU 18 2.098 7.436 -0.366 108 2HB LEU 18 1HB LEU 18 3.282 8.497 -1.091 109 HG LEU 18 HG LEU 18 0.639 9.548 -0.030 110 1HD1 LEU 18 3HD1 LEU 18 1.914 8.272 1.775 111 2HD1 LEU 18 2HD1 LEU 18 3.324 9.242 1.439 112 3HD1 LEU 18 1HD1 LEU 18 1.886 9.993 2.115 113 1HD2 LEU 18 3HD2 LEU 18 3.404 10.864 -0.359 114 2HD2 LEU 18 2HD2 LEU 18 2.048 11.165 -1.417 115 3HD2 LEU 18 1HD2 LEU 18 1.965 11.662 0.249 116 H SER 19 H SER 19 -0.013 7.496 -4.049 117 HA SER 19 HA SER 19 -2.583 7.756 -2.769 118 1HB SER 19 2HB SER 19 -1.793 6.323 -5.342 119 2HB SER 19 1HB SER 19 -3.463 6.596 -4.812 120 HG SER 19 HG SER 19 -1.576 8.410 -5.725 121 H GLY 20 H GLY 20 -0.420 4.994 -2.960 122 1HA GLY 20 2HA GLY 20 -2.453 3.113 -2.311 123 2HA GLY 20 1HA GLY 20 -0.728 2.780 -2.411 124 H THR 21 H THR 21 -0.953 1.558 -0.304 125 HA THR 21 HA THR 21 -0.519 3.225 1.946 126 HB THR 21 HB THR 21 -2.639 1.013 1.934 127 HG1 THR 21 HG1 THR 21 -2.812 3.607 1.188 128 1HG2 THR 21 2HG2 THR 21 -1.637 1.486 4.236 129 2HG2 THR 21 1HG2 THR 21 -2.169 3.153 4.059 130 3HG2 THR 21 3HG2 THR 21 -3.345 1.857 4.111 131 H LEU 22 H LEU 22 0.413 2.078 3.445 132 HA LEU 22 HA LEU 22 1.867 -0.356 2.437 133 1HB LEU 22 2HB LEU 22 3.260 1.422 3.086 134 2HB LEU 22 1HB LEU 22 2.541 1.580 4.662 135 HG LEU 22 HG LEU 22 3.528 -1.086 4.616 136 1HD1 LEU 22 3HD1 LEU 22 5.446 0.698 3.088 137 2HD1 LEU 22 2HD1 LEU 22 5.797 -0.921 3.640 138 3HD1 LEU 22 1HD1 LEU 22 4.573 -0.661 2.409 139 1HD2 LEU 22 1HD2 LEU 22 3.856 0.582 6.448 140 2HD2 LEU 22 3HD2 LEU 22 5.354 -0.241 6.057 141 3HD2 LEU 22 2HD2 LEU 22 5.069 1.392 5.477 142 H TRP 23 H TRP 23 2.042 -2.088 3.651 143 HA TRP 23 HA TRP 23 0.176 -2.403 5.954 144 1HB TRP 23 2HB TRP 23 0.377 -4.063 3.417 145 2HB TRP 23 1HB TRP 23 -0.174 -4.835 4.910 146 HD1 TRP 23 HD1 TRP 23 -1.428 -2.409 2.170 147 HE1 TRP 23 HE1 TRP 23 -3.725 -1.671 2.896 148 HE3 TRP 23 HE3 TRP 23 -1.535 -4.304 6.840 149 HZ2 TRP 23 HZ2 TRP 23 -5.460 -1.794 5.159 150 HZ3 TRP 23 HZ3 TRP 23 -3.500 -3.962 8.287 151 HH2 TRP 23 HH2 TRP 23 -5.468 -2.713 7.447 152 H LEU 24 H LEU 24 0.988 -3.150 7.570 153 HA LEU 24 HA LEU 24 3.760 -4.055 7.745 154 1HB LEU 24 2HB LEU 24 1.957 -3.845 10.152 155 2HB LEU 24 1HB LEU 24 3.653 -3.446 10.002 156 HG LEU 24 HG LEU 24 1.391 -1.872 8.741 157 1HD1 LEU 24 3HD1 LEU 24 3.122 -1.235 11.166 158 2HD1 LEU 24 2HD1 LEU 24 1.954 -0.135 10.462 159 3HD1 LEU 24 1HD1 LEU 24 1.415 -1.630 11.206 160 1HD2 LEU 24 2HD2 LEU 24 4.363 -1.199 8.904 161 2HD2 LEU 24 1HD2 LEU 24 3.495 -1.647 7.448 162 3HD2 LEU 24 3HD2 LEU 24 3.108 -0.150 8.271 163 H TYR 25 H TYR 25 0.788 -5.236 7.439 164 HA TYR 25 HA TYR 25 0.818 -7.651 9.007 165 1HB TYR 25 2HB TYR 25 -0.606 -6.954 6.382 166 2HB TYR 25 1HB TYR 25 -0.828 -8.477 7.112 167 HD1 TYR 25 HD1 TYR 25 -0.598 -6.216 9.894 168 HD2 TYR 25 HD2 TYR 25 -3.209 -7.545 6.795 169 HE1 TYR 25 HE1 TYR 25 -2.541 -5.517 11.212 170 HE2 TYR 25 HE2 TYR 25 -5.135 -6.845 8.117 171 HH TYR 25 HH TYR 25 -5.799 -5.647 9.921 172 HA PRO 26 HA PRO 26 3.983 -9.711 7.364 173 1HB PRO 26 2HB PRO 26 3.370 -12.391 7.432 174 2HB PRO 26 1HB PRO 26 3.525 -11.432 8.907 175 1HG PRO 26 2HG PRO 26 0.959 -12.063 7.335 176 2HG PRO 26 1HG PRO 26 1.240 -12.290 9.062 177 1HD PRO 26 2HD PRO 26 -0.008 -10.049 8.182 178 2HD PRO 26 1HD PRO 26 1.182 -9.909 9.495 179 H SER 27 H SER 27 1.283 -9.909 5.563 180 HA SER 27 HA SER 27 2.864 -10.744 3.141 181 1HB SER 27 2HB SER 27 0.738 -11.710 2.262 182 2HB SER 27 1HB SER 27 1.294 -12.546 3.720 183 HG SER 27 HG SER 27 -0.938 -10.984 3.398 184 H GLY 28 H GLY 28 1.858 -8.212 4.535 185 1HA GLY 28 2HA GLY 28 1.432 -6.044 3.767 186 2HA GLY 28 1HA GLY 28 1.598 -6.705 2.154 187 H CYS 29 H CYS 29 0.118 -6.510 1.009 188 HA CYS 29 HA CYS 29 -2.248 -5.373 1.276 189 1HB CYS 29 2HB CYS 29 -0.938 -6.311 -0.813 190 2HB CYS 29 1HB CYS 29 -2.102 -7.611 -0.670 191 HA PRO 30 HA PRO 30 -4.555 -8.615 3.433 192 1HB PRO 30 2HB PRO 30 -6.500 -6.914 4.461 193 2HB PRO 30 1HB PRO 30 -4.955 -7.228 5.249 194 1HG PRO 30 2HG PRO 30 -5.791 -4.771 3.721 195 2HG PRO 30 1HG PRO 30 -4.577 -4.946 4.968 196 1HD PRO 30 2HD PRO 30 -4.123 -4.823 2.179 197 2HD PRO 30 1HD PRO 30 -2.916 -5.222 3.424 198 H SER 31 H SER 31 -5.801 -9.736 2.364 199 HA SER 31 HA SER 31 -6.836 -9.460 -0.139 200 1HB SER 31 2HB SER 31 -8.428 -11.455 0.672 201 2HB SER 31 1HB SER 31 -6.728 -11.675 1.114 202 HG SER 31 HG SER 31 -8.329 -10.093 2.790 203 H GLY 32 H GLY 32 -7.900 -7.952 -0.769 204 1HA GLY 32 2HA GLY 32 -10.368 -7.090 -0.865 205 2HA GLY 32 1HA GLY 32 -10.007 -6.597 0.800 206 H TRP 33 H TRP 33 -7.100 -6.536 -0.578 207 HA TRP 33 HA TRP 33 -7.130 -3.801 -1.540 208 1HB TRP 33 2HB TRP 33 -5.237 -5.486 0.211 209 2HB TRP 33 1HB TRP 33 -4.664 -4.039 -0.564 210 HD1 TRP 33 HD1 TRP 33 -7.559 -4.977 1.928 211 HE1 TRP 33 HE1 TRP 33 -7.778 -2.863 3.348 212 HE3 TRP 33 HE3 TRP 33 -4.198 -2.144 -0.319 213 HZ2 TRP 33 HZ2 TRP 33 -6.578 -0.121 3.497 214 HZ3 TRP 33 HZ3 TRP 33 -3.692 0.155 0.341 215 HH2 TRP 33 HH2 TRP 33 -4.850 1.182 2.196 216 H HIS 34 H HIS 34 -5.283 -3.721 -2.974 217 HA HIS 34 HA HIS 34 -5.326 -5.813 -4.933 218 1HB HIS 34 2HB HIS 34 -4.625 -2.910 -5.043 219 2HB HIS 34 1HB HIS 34 -4.344 -3.947 -6.436 220 HD1 HIS 34 HD1 HIS 34 -7.263 -2.586 -4.395 221 HD2 HIS 34 HD2 HIS 34 -6.520 -4.778 -7.754 222 HE1 HIS 34 HE1 HIS 34 -9.377 -2.753 -5.562 223 H ASN 35 H ASN 35 -2.868 -3.603 -4.669 224 HA ASN 35 HA ASN 35 -0.578 -4.480 -3.660 225 1HB ASN 35 2HB ASN 35 0.656 -5.610 -5.491 226 2HB ASN 35 1HB ASN 35 -0.707 -6.597 -4.985 227 1HD2 ASN 35 2HD2 ASN 35 -2.341 -6.291 -8.138 228 2HD2 ASN 35 1HD2 ASN 35 -2.540 -6.775 -6.514 229 H CYS 36 H CYS 36 1.185 -3.127 -4.431 230 HA CYS 36 HA CYS 36 0.671 -1.328 -6.719 231 1HB CYS 36 2HB CYS 36 0.179 -0.470 -3.959 232 2HB CYS 36 1HB CYS 36 1.414 0.504 -4.680 233 H LYS 37 H LYS 37 2.846 -2.395 -4.166 234 HA LYS 37 HA LYS 37 5.122 -1.591 -5.846 235 1HB LYS 37 2HB LYS 37 4.770 -1.655 -2.863 236 2HB LYS 37 1HB LYS 37 6.324 -1.276 -3.507 237 1HG LYS 37 2HG LYS 37 3.802 0.392 -3.713 238 2HG LYS 37 1HG LYS 37 5.295 0.820 -2.918 239 1HD LYS 37 2HD LYS 37 4.940 0.559 -5.897 240 2HD LYS 37 1HD LYS 37 5.012 2.049 -4.965 241 1HE LYS 37 2HE LYS 37 7.369 1.258 -4.227 242 2HE LYS 37 1HE LYS 37 7.228 0.076 -5.524 243 1HZ LYS 37 2HZ LYS 37 6.477 2.633 -6.535 244 2HZ LYS 37 1HZ LYS 37 7.983 2.746 -5.773 245 3HZ LYS 37 3HZ LYS 37 7.747 1.573 -6.979 246 H ALA 38 H ALA 38 5.089 -3.603 -6.794 247 HA ALA 38 HA ALA 38 4.995 -6.120 -5.360 248 1HB ALA 38 1HB ALA 38 4.282 -5.919 -7.745 249 2HB ALA 38 3HB ALA 38 5.930 -5.493 -8.189 250 3HB ALA 38 2HB ALA 38 5.580 -7.098 -7.577 251 H HIS 39 H HIS 39 7.058 -4.403 -4.375 252 HA HIS 39 HA HIS 39 9.372 -6.259 -4.713 253 1HB HIS 39 2HB HIS 39 9.560 -3.214 -4.795 254 2HB HIS 39 1HB HIS 39 10.903 -4.323 -4.803 255 HD1 HIS 39 HD1 HIS 39 10.430 -6.214 -6.935 256 HD2 HIS 39 HD2 HIS 39 8.918 -2.430 -7.356 257 HE1 HIS 39 HE1 HIS 39 10.018 -5.877 -9.345 258 H GLY 40 H GLY 40 7.545 -4.184 -2.601 259 1HA GLY 40 2HA GLY 40 8.085 -5.343 -0.231 260 2HA GLY 40 1HA GLY 40 9.524 -4.374 -0.488 261 HA PRO 41 HA PRO 41 10.306 -2.677 0.296 262 1HB PRO 41 2HB PRO 41 10.490 -1.234 2.655 263 2HB PRO 41 1HB PRO 41 10.329 -0.468 1.078 264 1HG PRO 41 2HG PRO 41 8.084 -1.127 3.045 265 2HG PRO 41 1HG PRO 41 8.407 0.413 2.257 266 1HD PRO 41 2HD PRO 41 6.568 -1.306 1.207 267 2HD PRO 41 1HD PRO 41 7.627 -0.395 0.117 268 H THR 42 H THR 42 11.687 -3.258 2.364 269 HA THR 42 HA THR 42 10.819 -5.905 3.091 270 HB THR 42 HB THR 42 13.209 -5.708 4.245 271 HG1 THR 42 HG1 THR 42 13.888 -3.689 4.159 272 1HG2 THR 42 2HG2 THR 42 12.959 -4.958 1.254 273 2HG2 THR 42 1HG2 THR 42 14.338 -5.730 2.015 274 3HG2 THR 42 3HG2 THR 42 12.837 -6.613 1.823 275 H ILE 43 H ILE 43 10.318 -2.929 4.442 276 HA ILE 43 HA ILE 43 10.195 -4.006 7.235 277 HB ILE 43 HB ILE 43 11.304 -1.841 7.045 278 1HG1 ILE 43 2HG1 ILE 43 8.520 -1.337 8.192 279 2HG1 ILE 43 1HG1 ILE 43 9.774 -2.217 9.033 280 1HG2 ILE 43 1HG2 ILE 43 8.775 -0.812 5.671 281 2HG2 ILE 43 3HG2 ILE 43 10.149 0.178 6.112 282 3HG2 ILE 43 2HG2 ILE 43 10.338 -1.056 4.902 283 1HD1 ILE 43 2HD1 ILE 43 11.235 -0.186 8.941 284 2HD1 ILE 43 1HD1 ILE 43 9.959 0.704 8.130 285 3HD1 ILE 43 3HD1 ILE 43 9.726 0.138 9.769 286 H GLY 44 H GLY 44 8.206 -3.041 4.608 287 1HA GLY 44 2HA GLY 44 5.821 -4.228 5.752 288 2HA GLY 44 1HA GLY 44 5.715 -2.460 5.625 289 H TRP 45 H TRP 45 4.202 -4.359 4.011 290 HA TRP 45 HA TRP 45 5.496 -4.237 1.339 291 1HB TRP 45 2HB TRP 45 2.710 -5.131 1.926 292 2HB TRP 45 1HB TRP 45 3.683 -5.574 0.550 293 HD1 TRP 45 HD1 TRP 45 3.836 -6.250 4.492 294 HE1 TRP 45 HE1 TRP 45 4.566 -8.631 4.644 295 HE3 TRP 45 HE3 TRP 45 4.514 -7.321 -0.385 296 HZ2 TRP 45 HZ2 TRP 45 5.343 -10.842 2.982 297 HZ3 TRP 45 HZ3 TRP 45 5.262 -9.565 -1.104 298 HH2 TRP 45 HH2 TRP 45 5.685 -11.321 0.581 299 H CYS 46 H CYS 46 4.714 -2.805 -0.296 300 HA CYS 46 HA CYS 46 2.706 -0.801 0.680 301 1HB CYS 46 2HB CYS 46 5.099 -0.862 -1.054 302 2HB CYS 46 1HB CYS 46 3.872 0.213 -1.626 303 H CYS 47 H CYS 47 0.680 -1.113 0.021 304 HA CYS 47 HA CYS 47 0.064 -2.209 -2.682 305 1HB CYS 47 2HB CYS 47 -0.306 -3.885 -0.741 306 2HB CYS 47 1HB CYS 47 -1.574 -2.826 -0.169 307 H LYS 48 H LYS 48 -2.691 -2.001 -2.546 308 HA LYS 48 HA LYS 48 -3.462 0.704 -1.677 309 1HB LYS 48 2HB LYS 48 -4.170 1.494 -3.880 310 2HB LYS 48 1HB LYS 48 -2.533 0.960 -4.145 311 1HG LYS 48 2HG LYS 48 -3.262 -1.073 -5.228 312 2HG LYS 48 1HG LYS 48 -4.929 -0.899 -4.700 313 1HD LYS 48 2HD LYS 48 -4.880 1.342 -6.095 314 2HD LYS 48 1HD LYS 48 -3.459 0.631 -6.830 315 1HE LYS 48 2HE LYS 48 -5.383 0.039 -8.206 316 2HE LYS 48 1HE LYS 48 -4.836 -1.429 -7.423 317 1HZ LYS 48 3HZ LYS 48 -6.723 -0.181 -5.723 318 2HZ LYS 48 2HZ LYS 48 -7.407 -0.281 -7.261 319 3HZ LYS 48 1HZ LYS 48 -6.874 -1.660 -6.454 320 H GLN 49 H GLN 49 -5.845 0.812 -1.621 321 HA GLN 49 HA GLN 49 -6.973 -1.638 -1.067 322 1HB GLN 49 2HB GLN 49 -7.352 1.081 -0.439 323 2HB GLN 49 1HB GLN 49 -8.635 0.807 -1.626 324 1HG GLN 49 2HG GLN 49 -9.268 -1.104 -0.557 325 2HG GLN 49 1HG GLN 49 -8.003 -1.002 0.665 326 1HE2 GLN 49 2HE2 GLN 49 -11.024 0.254 2.344 327 2HE2 GLN 49 1HE2 GLN 49 -10.533 -1.220 1.657 No H/Q in entry = 327 Start of MODEL 20 Raw file had 333 H/Q atoms Start of MODEL 20 1 1H GLY 1 3H GLY 1 -2.637 2.479 7.900 2 2H GLY 1 2H GLY 1 -2.677 0.829 7.479 3 3H GLY 1 1H GLY 1 -2.509 1.289 9.109 4 1HA GLY 1 2HA GLY 1 -0.291 1.416 8.913 5 2HA GLY 1 1HA GLY 1 -0.457 0.850 7.230 6 H VAL 2 H VAL 2 1.467 2.594 7.191 7 HA VAL 2 HA VAL 2 0.386 5.355 7.002 8 HB VAL 2 HB VAL 2 3.208 4.194 6.544 9 1HG1 VAL 2 3HG1 VAL 2 2.399 7.136 6.707 10 2HG1 VAL 2 2HG1 VAL 2 4.033 6.518 6.576 11 3HG1 VAL 2 1HG1 VAL 2 2.912 6.291 5.253 12 1HG2 VAL 2 1HG2 VAL 2 2.514 4.127 8.957 13 2HG2 VAL 2 3HG2 VAL 2 3.808 5.280 8.697 14 3HG2 VAL 2 2HG2 VAL 2 2.165 5.848 8.926 15 H SER 3 H SER 3 0.591 6.412 4.890 16 HA SER 3 HA SER 3 -0.317 4.670 2.811 17 1HB SER 3 2HB SER 3 0.674 7.484 2.538 18 2HB SER 3 1HB SER 3 -0.417 6.654 1.420 19 HG SER 3 HG SER 3 -1.993 6.619 2.888 20 H CYS 4 H CYS 4 0.820 4.673 0.629 21 HA CYS 4 HA CYS 4 3.719 5.001 0.586 22 1HB CYS 4 2HB CYS 4 3.443 2.792 1.750 23 2HB CYS 4 1HB CYS 4 2.562 2.192 0.366 24 H LEU 5 H LEU 5 4.088 5.748 -1.422 25 HA LEU 5 HA LEU 5 2.208 5.670 -3.507 26 1HB LEU 5 2HB LEU 5 5.106 6.455 -3.192 27 2HB LEU 5 1HB LEU 5 4.603 6.140 -4.826 28 HG LEU 5 HG LEU 5 3.156 8.108 -2.963 29 1HD1 LEU 5 2HD1 LEU 5 5.465 8.911 -3.620 30 2HD1 LEU 5 1HD1 LEU 5 5.050 8.649 -5.305 31 3HD1 LEU 5 3HD1 LEU 5 4.199 9.864 -4.369 32 1HD2 LEU 5 2HD2 LEU 5 2.950 7.481 -5.933 33 2HD2 LEU 5 1HD2 LEU 5 1.727 7.105 -4.770 34 3HD2 LEU 5 3HD2 LEU 5 2.061 8.761 -5.185 35 H CYS 6 H CYS 6 2.588 4.832 -5.622 36 HA CYS 6 HA CYS 6 3.210 1.927 -5.535 37 1HB CYS 6 2HB CYS 6 1.674 3.511 -7.584 38 2HB CYS 6 1HB CYS 6 1.695 1.768 -7.386 39 H ASP 7 H ASP 7 4.169 0.851 -7.365 40 HA ASP 7 HA ASP 7 6.533 2.247 -8.327 41 1HB ASP 7 2HB ASP 7 5.413 -0.533 -8.585 42 2HB ASP 7 1HB ASP 7 6.686 0.039 -9.653 43 H SER 8 H SER 8 4.165 3.202 -9.212 44 HA SER 8 HA SER 8 4.559 3.403 -12.179 45 1HB SER 8 2HB SER 8 2.335 2.142 -11.285 46 2HB SER 8 1HB SER 8 1.770 3.797 -11.008 47 HG SER 8 HG SER 8 2.041 2.473 -13.334 48 H ASP 9 H ASP 9 4.369 4.949 -9.151 49 HA ASP 9 HA ASP 9 3.795 7.599 -10.315 50 1HB ASP 9 2HB ASP 9 3.490 6.385 -7.660 51 2HB ASP 9 1HB ASP 9 4.176 7.989 -7.561 52 H GLY 10 H GLY 10 4.880 9.310 -8.967 53 1HA GLY 10 2HA GLY 10 7.786 9.140 -9.586 54 2HA GLY 10 1HA GLY 10 6.864 10.626 -9.388 55 HA PRO 11 HA PRO 11 9.239 9.769 -5.496 56 1HB PRO 11 2HB PRO 11 11.104 11.711 -5.594 57 2HB PRO 11 1HB PRO 11 11.279 10.259 -6.591 58 1HG PRO 11 2HG PRO 11 10.033 12.954 -7.409 59 2HG PRO 11 1HG PRO 11 11.332 12.088 -8.239 60 1HD PRO 11 2HD PRO 11 8.706 11.838 -8.995 61 2HD PRO 11 1HD PRO 11 9.816 10.456 -9.122 62 H SER 12 H SER 12 9.455 11.273 -3.505 63 HA SER 12 HA SER 12 7.088 13.001 -3.483 64 1HB SER 12 2HB SER 12 8.078 13.059 -0.960 65 2HB SER 12 1HB SER 12 6.969 11.817 -1.586 66 HG SER 12 HG SER 12 8.584 10.464 -1.263 67 H VAL 13 H VAL 13 7.648 14.658 -4.521 68 HA VAL 13 HA VAL 13 9.619 16.562 -3.288 69 HB VAL 13 HB VAL 13 9.084 16.347 -6.305 70 1HG1 VAL 13 3HG1 VAL 13 10.079 18.516 -5.549 71 2HG1 VAL 13 2HG1 VAL 13 11.399 17.653 -4.777 72 3HG1 VAL 13 1HG1 VAL 13 11.228 17.619 -6.522 73 1HG2 VAL 13 3HG2 VAL 13 11.396 15.074 -4.738 74 2HG2 VAL 13 2HG2 VAL 13 10.107 14.196 -5.539 75 3HG2 VAL 13 1HG2 VAL 13 11.279 15.090 -6.492 76 H ARG 14 H ARG 14 6.800 15.974 -3.204 77 HA ARG 14 HA ARG 14 4.842 17.060 -2.684 78 1HB ARG 14 2HB ARG 14 6.419 19.106 -2.100 79 2HB ARG 14 1HB ARG 14 6.107 19.650 -3.731 80 1HG ARG 14 2HG ARG 14 3.838 20.110 -3.373 81 2HG ARG 14 1HG ARG 14 3.705 19.016 -2.006 82 1HD ARG 14 2HD ARG 14 5.371 21.578 -1.929 83 2HD ARG 14 1HD ARG 14 3.701 21.483 -1.372 84 HE ARG 14 HE ARG 14 5.039 19.337 -0.120 85 1HH1 ARG 14 2HH1 ARG 14 7.393 20.632 0.256 86 2HH1 ARG 14 1HH1 ARG 14 7.219 21.733 1.571 87 1HH2 ARG 14 1HH2 ARG 14 3.664 21.554 1.214 88 2HH2 ARG 14 2HH2 ARG 14 4.882 22.305 2.174 89 H GLY 15 H GLY 15 3.025 18.102 -3.875 90 1HA GLY 15 2HA GLY 15 1.858 18.562 -5.938 91 2HA GLY 15 1HA GLY 15 3.339 18.142 -6.839 92 H ASN 16 H ASN 16 4.059 15.865 -5.711 93 HA ASN 16 HA ASN 16 2.496 13.838 -6.950 94 1HB ASN 16 2HB ASN 16 4.074 12.269 -5.780 95 2HB ASN 16 1HB ASN 16 4.995 13.639 -6.346 96 1HD2 ASN 16 2HD2 ASN 16 4.550 13.141 -2.389 97 2HD2 ASN 16 1HD2 ASN 16 3.649 12.153 -3.439 98 H THR 17 H THR 17 1.556 11.921 -5.644 99 HA THR 17 HA THR 17 0.380 12.863 -3.102 100 HB THR 17 HB THR 17 -1.285 13.291 -5.012 101 HG1 THR 17 HG1 THR 17 -2.619 12.811 -3.466 102 1HG2 THR 17 2HG2 THR 17 -0.664 11.211 -6.415 103 2HG2 THR 17 1HG2 THR 17 -1.364 10.212 -5.151 104 3HG2 THR 17 3HG2 THR 17 -2.375 11.321 -6.050 105 H LEU 18 H LEU 18 -1.184 10.755 -2.607 106 HA LEU 18 HA LEU 18 0.611 8.465 -2.219 107 1HB LEU 18 2HB LEU 18 -1.675 9.706 -0.657 108 2HB LEU 18 1HB LEU 18 -1.100 8.101 -0.310 109 HG LEU 18 HG LEU 18 1.057 8.878 0.112 110 1HD1 LEU 18 2HD1 LEU 18 0.270 11.688 -0.560 111 2HD1 LEU 18 1HD1 LEU 18 1.718 11.277 0.350 112 3HD1 LEU 18 3HD1 LEU 18 1.538 10.681 -1.264 113 1HD2 LEU 18 2HD2 LEU 18 -0.647 9.069 2.051 114 2HD2 LEU 18 1HD2 LEU 18 0.583 10.306 2.232 115 3HD2 LEU 18 3HD2 LEU 18 -0.982 10.705 1.551 116 H SER 19 H SER 19 0.054 7.127 -3.979 117 HA SER 19 HA SER 19 -2.826 6.696 -4.546 118 1HB SER 19 2HB SER 19 -1.660 5.198 -6.458 119 2HB SER 19 1HB SER 19 -1.672 6.955 -6.629 120 HG SER 19 HG SER 19 0.426 6.640 -6.695 121 H GLY 20 H GLY 20 -0.506 5.316 -2.578 122 1HA GLY 20 2HA GLY 20 -2.043 2.903 -2.338 123 2HA GLY 20 1HA GLY 20 -0.310 2.722 -2.581 124 H THR 21 H THR 21 -0.724 1.549 -0.381 125 HA THR 21 HA THR 21 0.052 3.209 1.759 126 HB THR 21 HB THR 21 -2.409 1.400 1.853 127 HG1 THR 21 HG1 THR 21 -2.195 3.930 1.090 128 1HG2 THR 21 2HG2 THR 21 -1.262 1.553 4.133 129 2HG2 THR 21 1HG2 THR 21 -1.458 3.300 4.057 130 3HG2 THR 21 3HG2 THR 21 -2.866 2.265 4.094 131 H LEU 22 H LEU 22 0.819 2.021 3.312 132 HA LEU 22 HA LEU 22 1.914 -0.608 2.449 133 1HB LEU 22 2HB LEU 22 3.710 0.777 2.757 134 2HB LEU 22 1HB LEU 22 3.055 1.646 4.132 135 HG LEU 22 HG LEU 22 3.742 -1.324 4.432 136 1HD1 LEU 22 2HD1 LEU 22 5.829 0.908 4.503 137 2HD1 LEU 22 1HD1 LEU 22 6.099 -0.778 4.913 138 3HD1 LEU 22 3HD1 LEU 22 5.717 -0.332 3.266 139 1HD2 LEU 22 1HD2 LEU 22 4.058 1.146 6.201 140 2HD2 LEU 22 3HD2 LEU 22 2.730 0.004 6.314 141 3HD2 LEU 22 2HD2 LEU 22 4.372 -0.506 6.682 142 H TRP 23 H TRP 23 1.799 -2.284 3.618 143 HA TRP 23 HA TRP 23 0.012 -2.288 5.978 144 1HB TRP 23 2HB TRP 23 0.313 -4.161 3.600 145 2HB TRP 23 1HB TRP 23 -0.414 -4.768 5.093 146 HD1 TRP 23 HD1 TRP 23 -1.230 -2.356 2.140 147 HE1 TRP 23 HE1 TRP 23 -3.488 -1.383 2.665 148 HE3 TRP 23 HE3 TRP 23 -1.858 -4.146 6.809 149 HZ2 TRP 23 HZ2 TRP 23 -5.408 -1.295 4.832 150 HZ3 TRP 23 HZ3 TRP 23 -3.882 -3.599 8.107 151 HH2 TRP 23 HH2 TRP 23 -5.655 -2.182 7.118 152 H LEU 24 H LEU 24 0.587 -3.057 7.685 153 HA LEU 24 HA LEU 24 3.319 -3.974 8.180 154 1HB LEU 24 2HB LEU 24 1.190 -3.647 10.337 155 2HB LEU 24 1HB LEU 24 2.910 -3.359 10.456 156 HG LEU 24 HG LEU 24 0.995 -1.661 8.811 157 1HD1 LEU 24 2HD1 LEU 24 2.301 -1.070 11.498 158 2HD1 LEU 24 1HD1 LEU 24 1.349 0.078 10.584 159 3HD1 LEU 24 3HD1 LEU 24 0.591 -1.359 11.245 160 1HD2 LEU 24 1HD2 LEU 24 3.344 -1.681 7.982 161 2HD2 LEU 24 3HD2 LEU 24 2.961 -0.102 8.649 162 3HD2 LEU 24 2HD2 LEU 24 3.932 -1.237 9.567 163 H TYR 25 H TYR 25 0.317 -5.109 7.764 164 HA TYR 25 HA TYR 25 0.249 -7.486 9.368 165 1HB TYR 25 2HB TYR 25 -1.016 -6.870 6.651 166 2HB TYR 25 1HB TYR 25 -1.318 -8.346 7.436 167 HD1 TYR 25 HD1 TYR 25 -1.176 -6.150 10.213 168 HD2 TYR 25 HD2 TYR 25 -3.634 -7.219 6.898 169 HE1 TYR 25 HE1 TYR 25 -3.155 -5.352 11.410 170 HE2 TYR 25 HE2 TYR 25 -5.606 -6.412 8.104 171 HH TYR 25 HH TYR 25 -6.254 -6.105 10.578 172 HA PRO 26 HA PRO 26 3.553 -9.530 7.838 173 1HB PRO 26 2HB PRO 26 3.089 -12.180 8.391 174 2HB PRO 26 1HB PRO 26 3.237 -10.981 9.679 175 1HG PRO 26 2HG PRO 26 0.656 -11.996 8.350 176 2HG PRO 26 1HG PRO 26 1.023 -11.922 10.076 177 1HD PRO 26 2HD PRO 26 -0.388 -9.912 8.885 178 2HD PRO 26 1HD PRO 26 0.814 -9.527 10.138 179 H SER 27 H SER 27 0.778 -9.974 6.232 180 HA SER 27 HA SER 27 2.148 -11.353 3.936 181 1HB SER 27 2HB SER 27 -0.184 -12.011 3.247 182 2HB SER 27 1HB SER 27 0.303 -12.736 4.792 183 HG SER 27 HG SER 27 -1.577 -10.779 4.295 184 H GLY 28 H GLY 28 1.593 -8.484 4.959 185 1HA GLY 28 2HA GLY 28 1.486 -6.430 3.926 186 2HA GLY 28 1HA GLY 28 1.588 -7.300 2.415 187 H CYS 29 H CYS 29 0.192 -6.960 1.173 188 HA CYS 29 HA CYS 29 -1.955 -5.381 1.396 189 1HB CYS 29 2HB CYS 29 -0.790 -6.336 -0.719 190 2HB CYS 29 1HB CYS 29 -2.024 -7.578 -0.622 191 HA PRO 30 HA PRO 30 -4.664 -8.281 3.497 192 1HB PRO 30 2HB PRO 30 -6.429 -6.501 4.539 193 2HB PRO 30 1HB PRO 30 -4.780 -6.664 5.155 194 1HG PRO 30 2HG PRO 30 -5.857 -4.500 3.319 195 2HG PRO 30 1HG PRO 30 -4.683 -4.415 4.612 196 1HD PRO 30 2HD PRO 30 -4.101 -4.685 1.839 197 2HD PRO 30 1HD PRO 30 -2.946 -4.941 3.182 198 H SER 31 H SER 31 -6.302 -9.296 2.960 199 HA SER 31 HA SER 31 -7.388 -9.344 0.466 200 1HB SER 31 2HB SER 31 -8.952 -10.299 2.957 201 2HB SER 31 1HB SER 31 -8.761 -11.185 1.431 202 HG SER 31 HG SER 31 -6.924 -11.945 2.199 203 H GLY 32 H GLY 32 -8.127 -7.812 -0.410 204 1HA GLY 32 2HA GLY 32 -10.505 -6.874 -0.910 205 2HA GLY 32 1HA GLY 32 -10.251 -6.071 0.656 206 H TRP 33 H TRP 33 -7.192 -6.481 -0.523 207 HA TRP 33 HA TRP 33 -7.165 -3.823 -1.814 208 1HB TRP 33 2HB TRP 33 -5.221 -5.389 -0.014 209 2HB TRP 33 1HB TRP 33 -4.679 -3.995 -0.904 210 HD1 TRP 33 HD1 TRP 33 -7.708 -4.643 1.533 211 HE1 TRP 33 HE1 TRP 33 -7.835 -2.491 2.846 212 HE3 TRP 33 HE3 TRP 33 -3.955 -2.153 -0.546 213 HZ2 TRP 33 HZ2 TRP 33 -6.483 0.118 3.038 214 HZ3 TRP 33 HZ3 TRP 33 -3.349 0.124 0.121 215 HH2 TRP 33 HH2 TRP 33 -4.579 1.275 1.892 216 H HIS 34 H HIS 34 -4.466 -4.391 -2.716 217 HA HIS 34 HA HIS 34 -4.640 -6.593 -4.551 218 1HB HIS 34 2HB HIS 34 -5.954 -4.820 -5.692 219 2HB HIS 34 1HB HIS 34 -4.641 -3.678 -5.516 220 HD1 HIS 34 HD1 HIS 34 -5.133 -3.758 -8.257 221 HD2 HIS 34 HD2 HIS 34 -3.125 -6.975 -6.748 222 HE1 HIS 34 HE1 HIS 34 -4.052 -4.868 -10.173 223 H ASN 35 H ASN 35 -2.757 -4.011 -5.485 224 HA ASN 35 HA ASN 35 -0.380 -4.478 -3.925 225 1HB ASN 35 2HB ASN 35 1.064 -5.394 -5.803 226 2HB ASN 35 1HB ASN 35 -0.150 -6.529 -5.260 227 1HD2 ASN 35 2HD2 ASN 35 -1.108 -4.959 -8.842 228 2HD2 ASN 35 1HD2 ASN 35 -0.800 -3.825 -7.614 229 H CYS 36 H CYS 36 1.341 -2.997 -4.655 230 HA CYS 36 HA CYS 36 0.612 -1.145 -6.854 231 1HB CYS 36 2HB CYS 36 -0.145 -0.511 -4.209 232 2HB CYS 36 1HB CYS 36 1.266 0.481 -4.492 233 H LYS 37 H LYS 37 2.804 -2.005 -4.226 234 HA LYS 37 HA LYS 37 5.004 -0.875 -5.775 235 1HB LYS 37 2HB LYS 37 4.504 -1.654 -2.937 236 2HB LYS 37 1HB LYS 37 6.153 -1.635 -3.392 237 1HG LYS 37 2HG LYS 37 4.172 0.730 -3.596 238 2HG LYS 37 1HG LYS 37 5.473 0.627 -2.435 239 1HD LYS 37 2HD LYS 37 5.848 0.934 -5.414 240 2HD LYS 37 1HD LYS 37 6.113 2.136 -4.179 241 1HE LYS 37 2HE LYS 37 7.947 0.868 -3.189 242 2HE LYS 37 1HE LYS 37 7.607 -0.536 -4.191 243 1HZ LYS 37 3HZ LYS 37 7.959 1.634 -5.915 244 2HZ LYS 37 2HZ LYS 37 9.310 1.559 -4.875 245 3HZ LYS 37 1HZ LYS 37 8.741 0.258 -5.845 246 H ALA 38 H ALA 38 5.838 -2.257 -7.098 247 HA ALA 38 HA ALA 38 5.357 -5.139 -6.978 248 1HB ALA 38 2HB ALA 38 5.487 -3.915 -9.171 249 2HB ALA 38 1HB ALA 38 7.159 -3.503 -8.814 250 3HB ALA 38 3HB ALA 38 6.713 -5.177 -9.087 251 H HIS 39 H HIS 39 7.270 -3.476 -5.091 252 HA HIS 39 HA HIS 39 9.360 -5.611 -5.052 253 1HB HIS 39 2HB HIS 39 9.909 -2.614 -4.705 254 2HB HIS 39 1HB HIS 39 11.124 -3.886 -4.833 255 HD1 HIS 39 HD1 HIS 39 9.841 -5.328 -7.296 256 HD2 HIS 39 HD2 HIS 39 10.407 -1.286 -7.121 257 HE1 HIS 39 HE1 HIS 39 9.955 -4.527 -9.629 258 H GLY 40 H GLY 40 10.426 -3.528 -2.874 259 1HA GLY 40 2HA GLY 40 9.259 -5.027 -0.623 260 2HA GLY 40 1HA GLY 40 10.624 -3.932 -0.556 261 HA PRO 41 HA PRO 41 11.076 -2.465 0.832 262 1HB PRO 41 2HB PRO 41 10.735 -1.600 3.383 263 2HB PRO 41 1HB PRO 41 10.554 -0.494 2.018 264 1HG PRO 41 2HG PRO 41 8.321 -2.053 3.437 265 2HG PRO 41 1HG PRO 41 8.416 -0.311 3.183 266 1HD PRO 41 2HD PRO 41 7.046 -1.917 1.416 267 2HD PRO 41 1HD PRO 41 7.967 -0.534 0.800 268 H THR 42 H THR 42 12.020 -3.552 3.062 269 HA THR 42 HA THR 42 10.857 -6.289 3.013 270 HB THR 42 HB THR 42 13.356 -6.159 2.771 271 HG1 THR 42 HG1 THR 42 12.063 -7.337 4.928 272 1HG2 THR 42 2HG2 THR 42 13.757 -4.034 4.188 273 2HG2 THR 42 1HG2 THR 42 13.372 -5.001 5.609 274 3HG2 THR 42 3HG2 THR 42 14.764 -5.398 4.630 275 H ILE 43 H ILE 43 10.528 -3.503 4.712 276 HA ILE 43 HA ILE 43 9.580 -4.862 7.194 277 HB ILE 43 HB ILE 43 10.461 -1.950 6.821 278 1HG1 ILE 43 2HG1 ILE 43 12.402 -3.364 6.536 279 2HG1 ILE 43 1HG1 ILE 43 12.513 -2.530 8.071 280 1HG2 ILE 43 3HG2 ILE 43 9.857 -3.504 9.375 281 2HG2 ILE 43 2HG2 ILE 43 10.469 -1.860 9.308 282 3HG2 ILE 43 1HG2 ILE 43 8.878 -2.229 8.672 283 1HD1 ILE 43 3HD1 ILE 43 11.742 -4.604 9.251 284 2HD1 ILE 43 2HD1 ILE 43 11.657 -5.446 7.713 285 3HD1 ILE 43 1HD1 ILE 43 13.200 -4.896 8.329 286 H GLY 44 H GLY 44 7.619 -5.223 6.467 287 1HA GLY 44 2HA GLY 44 5.292 -4.663 6.236 288 2HA GLY 44 1HA GLY 44 5.725 -2.960 6.108 289 H TRP 45 H TRP 45 3.932 -4.302 4.321 290 HA TRP 45 HA TRP 45 5.516 -4.469 1.771 291 1HB TRP 45 2HB TRP 45 2.623 -5.320 2.095 292 2HB TRP 45 1HB TRP 45 3.730 -5.766 0.828 293 HD1 TRP 45 HD1 TRP 45 4.222 -6.326 4.760 294 HE1 TRP 45 HE1 TRP 45 4.495 -8.801 4.981 295 HE3 TRP 45 HE3 TRP 45 3.607 -7.776 -0.034 296 HZ2 TRP 45 HZ2 TRP 45 4.461 -11.191 3.439 297 HZ3 TRP 45 HZ3 TRP 45 3.725 -10.164 -0.655 298 HH2 TRP 45 HH2 TRP 45 4.154 -11.871 1.084 299 H CYS 46 H CYS 46 4.515 -3.338 -0.119 300 HA CYS 46 HA CYS 46 2.807 -1.047 0.758 301 1HB CYS 46 2HB CYS 46 5.176 -1.287 -1.012 302 2HB CYS 46 1HB CYS 46 3.977 -0.058 -1.348 303 H CYS 47 H CYS 47 0.879 -1.147 0.002 304 HA CYS 47 HA CYS 47 0.334 -2.243 -2.699 305 1HB CYS 47 2HB CYS 47 -0.094 -3.884 -0.766 306 2HB CYS 47 1HB CYS 47 -1.388 -2.828 -0.267 307 H LYS 48 H LYS 48 -2.396 -2.022 -2.663 308 HA LYS 48 HA LYS 48 -3.204 0.709 -1.943 309 1HB LYS 48 2HB LYS 48 -3.780 1.351 -4.284 310 2HB LYS 48 1HB LYS 48 -2.104 0.964 -4.196 311 1HG LYS 48 2HG LYS 48 -2.387 -0.498 -5.940 312 2HG LYS 48 1HG LYS 48 -3.293 -1.549 -4.889 313 1HD LYS 48 2HD LYS 48 -4.476 0.682 -6.643 314 2HD LYS 48 1HD LYS 48 -4.600 -1.046 -6.949 315 1HE LYS 48 2HE LYS 48 -5.733 -1.361 -4.794 316 2HE LYS 48 1HE LYS 48 -5.666 0.367 -4.485 317 1HZ LYS 48 1HZ LYS 48 -7.073 -0.074 -6.924 318 2HZ LYS 48 3HZ LYS 48 -7.670 -1.011 -5.582 319 3HZ LYS 48 2HZ LYS 48 -7.524 0.609 -5.395 320 H GLN 49 H GLN 49 -5.588 0.788 -1.906 321 HA GLN 49 HA GLN 49 -6.735 -1.765 -1.662 322 1HB GLN 49 2HB GLN 49 -6.749 0.291 -0.033 323 2HB GLN 49 1HB GLN 49 -7.860 1.022 -1.190 324 1HG GLN 49 2HG GLN 49 -9.159 -0.834 -1.191 325 2HG GLN 49 1HG GLN 49 -8.055 -1.672 -0.060 326 1HE2 GLN 49 2HE2 GLN 49 -10.322 -0.604 2.475 327 2HE2 GLN 49 1HE2 GLN 49 -9.754 -1.942 1.576 No H/Q in entry = 327
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