NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
4115 | 1erd | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 265 H/Q atoms Start of MODEL 1 1 1H ASP 1 1HN ASP 1 -7.931 1.550 14.451 2 2H ASP 1 2HN ASP 1 -9.321 1.973 13.640 3 3H ASP 1 3HN ASP 1 -8.892 0.407 13.715 4 HA ASP 1 HA ASP 1 -8.141 0.745 11.688 5 1HB ASP 1 2HB ASP 1 -7.500 3.611 12.406 6 2HB ASP 1 3HB ASP 1 -7.319 2.821 10.822 7 HA PRO 2 HA PRO 2 -4.066 0.363 13.993 8 1HB PRO 2 2HB PRO 2 -3.539 -2.283 13.198 9 2HB PRO 2 3HB PRO 2 -4.263 -1.759 14.754 10 1HG PRO 2 2HG PRO 2 -5.607 -2.861 12.323 11 2HG PRO 2 3HG PRO 2 -6.063 -3.075 14.025 12 1HD PRO 2 2HD PRO 2 -7.317 -1.296 12.308 13 2HD PRO 2 3HD PRO 2 -7.203 -1.001 14.073 14 H MET 3 HN MET 3 -2.478 1.289 12.913 15 HA MET 3 HA MET 3 -0.976 1.891 11.453 16 1HB MET 3 2HB MET 3 0.006 0.426 10.098 17 2HB MET 3 3HB MET 3 -1.088 -0.732 10.833 18 1HG MET 3 2HG MET 3 -2.696 -0.055 8.873 19 2HG MET 3 3HG MET 3 -1.259 0.580 8.107 20 1HE MET 3 2HE MET 3 0.916 -1.001 7.572 21 2HE MET 3 3HE MET 3 0.920 -1.687 9.209 22 3HE MET 3 1HE MET 3 0.903 -2.761 7.792 23 H THR 4 HN THR 4 -0.809 3.199 9.508 24 HA THR 4 HA THR 4 -3.429 4.247 8.654 25 HB THR 4 HB THR 4 -2.288 6.186 7.980 26 HG1 THR 4 1HG THR 4 0.052 6.320 8.311 27 1HG2 THR 4 1HG2 THR 4 -2.715 5.939 10.427 28 2HG2 THR 4 2HG2 THR 4 -1.060 5.349 10.652 29 3HG2 THR 4 3HG2 THR 4 -1.338 7.001 10.083 30 H CYS 5 HN CYS 5 -3.696 4.903 6.436 31 HA CYS 5 HA CYS 5 -3.078 3.183 4.343 32 1HB CYS 5 2HB CYS 5 -4.613 4.943 3.950 33 2HB CYS 5 3HB CYS 5 -3.438 6.196 4.387 34 H GLU 6 HN GLU 6 -0.949 5.791 5.685 35 HA GLU 6 HA GLU 6 1.083 5.375 3.685 36 1HB GLU 6 2HB GLU 6 1.006 7.255 5.648 37 2HB GLU 6 3HB GLU 6 1.878 6.059 6.525 38 1HG GLU 6 2HG GLU 6 3.450 7.444 5.461 39 2HG GLU 6 3HG GLU 6 3.485 5.884 4.630 40 H GLN 7 HN GLN 7 0.726 4.273 7.060 41 HA GLN 7 HA GLN 7 2.937 2.665 7.129 42 1HB GLN 7 2HB GLN 7 0.365 2.028 8.541 43 2HB GLN 7 3HB GLN 7 1.934 1.339 8.914 44 1HG GLN 7 2HG GLN 7 0.956 4.117 9.516 45 2HG GLN 7 3HG GLN 7 1.755 2.954 10.547 46 1HE2 GLN 7 2HE2 GLN 7 3.908 5.746 8.524 47 2HE2 GLN 7 1HE2 GLN 7 2.165 5.770 8.664 48 H ALA 8 HN ALA 8 -0.208 1.690 5.724 49 HA ALA 8 HA ALA 8 0.495 -1.002 5.150 50 1HB ALA 8 3HB ALA 8 -1.760 -0.130 4.829 51 2HB ALA 8 1HB ALA 8 -1.208 0.857 3.455 52 3HB ALA 8 2HB ALA 8 -1.141 -0.916 3.367 53 H MET 9 HN MET 9 1.236 1.994 3.264 54 HA MET 9 HA MET 9 2.685 0.606 1.223 55 1HB MET 9 2HB MET 9 3.290 3.465 2.127 56 2HB MET 9 3HB MET 9 3.536 2.741 0.543 57 1HG MET 9 2HG MET 9 1.012 2.613 0.365 58 2HG MET 9 3HG MET 9 0.945 3.610 1.823 59 1HE MET 9 1HE MET 9 -0.458 5.478 0.701 60 2HE MET 9 2HE MET 9 -0.011 6.277 -0.827 61 3HE MET 9 3HE MET 9 -0.527 4.578 -0.839 62 H ALA 10 HN ALA 10 3.605 2.269 4.113 63 HA ALA 10 HA ALA 10 6.372 2.162 3.849 64 1HB ALA 10 1HB ALA 10 4.792 3.582 5.343 65 2HB ALA 10 2HB ALA 10 4.825 2.199 6.448 66 3HB ALA 10 3HB ALA 10 6.321 3.067 6.080 67 H SER 11 HN SER 11 4.085 -0.163 4.985 68 HA SER 11 HA SER 11 6.140 -1.972 6.160 69 1HB SER 11 2HB SER 11 4.258 -3.527 6.539 70 2HB SER 11 3HB SER 11 4.086 -1.996 7.356 71 HG SER 11 HG SER 11 2.710 -1.340 5.567 72 H CYS 12 HN CYS 12 4.745 -1.422 2.985 73 HA CYS 12 HA CYS 12 5.194 -2.445 1.072 74 1HB CYS 12 2HB CYS 12 7.452 -3.298 1.932 75 2HB CYS 12 3HB CYS 12 6.599 -4.844 2.217 76 H GLU 13 HN GLU 13 3.050 -3.191 3.353 77 HA GLU 13 HA GLU 13 2.360 -5.954 2.477 78 1HB GLU 13 2HB GLU 13 1.298 -4.294 4.776 79 2HB GLU 13 3HB GLU 13 0.840 -5.962 4.371 80 1HG GLU 13 2HG GLU 13 3.644 -5.036 5.100 81 2HG GLU 13 3HG GLU 13 2.549 -5.906 6.178 82 H HIS 14 HN HIS 14 1.782 -5.331 0.408 83 HA HIS 14 HA HIS 14 -0.298 -3.636 -0.438 84 1HB HIS 14 2HB HIS 14 -0.190 -4.655 -2.348 85 2HB HIS 14 3HB HIS 14 1.254 -5.449 -1.714 86 HD1 HIS 14 HD1 HIS 14 -2.562 -6.083 -2.119 87 HD2 HIS 14 HD2 HIS 14 1.113 -8.086 -1.720 88 HE1 HIS 14 HE1 HIS 14 -3.065 -8.548 -2.299 89 H THR 15 HN THR 15 -0.479 -6.725 1.338 90 HA THR 15 HA THR 15 -3.209 -7.252 0.773 91 HB THR 15 HB THR 15 -2.955 -8.802 2.728 92 HG1 THR 15 1HG THR 15 -0.682 -8.744 3.602 93 1HG2 THR 15 1HG2 THR 15 -1.909 -9.263 0.412 94 2HG2 THR 15 2HG2 THR 15 -0.353 -8.807 1.106 95 3HG2 THR 15 3HG2 THR 15 -1.245 -10.192 1.757 96 H MET 16 HN MET 16 -1.586 -5.263 3.259 97 HA MET 16 HA MET 16 -4.127 -4.570 4.590 98 1HB MET 16 2HB MET 16 -1.241 -4.532 5.224 99 2HB MET 16 3HB MET 16 -2.030 -3.033 5.604 100 1HG MET 16 2HG MET 16 -2.109 -4.398 7.519 101 2HG MET 16 3HG MET 16 -3.758 -4.226 6.927 102 1HE MET 16 1HE MET 16 -5.314 -6.171 6.529 103 2HE MET 16 2HE MET 16 -4.490 -6.708 5.041 104 3HE MET 16 3HE MET 16 -4.823 -7.861 6.335 105 H CYS 17 HN CYS 17 -3.154 -3.676 1.625 106 HA CYS 17 HA CYS 17 -3.070 -0.878 1.671 107 1HB CYS 17 2HB CYS 17 -3.954 -3.012 -0.265 108 2HB CYS 17 3HB CYS 17 -4.557 -1.437 -0.487 109 H GLY 18 HN GLY 18 -5.620 -2.933 2.707 110 1HA GLY 18 1HA GLY 18 -8.042 -1.764 2.121 111 2HA GLY 18 2HA GLY 18 -7.608 -2.514 3.617 112 OH TYR 19 OH TYR 19 -6.100 -1.925 10.013 113 H TYR 19 HN TYR 19 -5.491 -0.473 4.337 114 HA TYR 19 HA TYR 19 -7.223 1.452 5.585 115 1HB TYR 19 2HB TYR 19 -4.226 1.286 5.143 116 2HB TYR 19 3HB TYR 19 -5.004 2.627 6.013 117 HD1 TYR 19 HD2 TYR 19 -6.529 2.103 7.989 118 HD2 TYR 19 HD1 TYR 19 -3.764 -0.749 6.325 119 HE1 TYR 19 HE2 TYR 19 -7.174 0.463 9.715 120 HE2 TYR 19 HE1 TYR 19 -4.336 -2.339 8.106 121 HH TYR 19 HH TYR 19 -5.328 -1.824 10.590 122 H CYS 20 HN CYS 20 -5.272 1.523 2.624 123 HA CYS 20 HA CYS 20 -5.956 4.328 1.981 124 1HB CYS 20 2HB CYS 20 -4.652 2.156 0.290 125 2HB CYS 20 3HB CYS 20 -4.823 3.850 -0.074 126 H GLN 21 HN GLN 21 -7.167 4.723 -0.105 127 HA GLN 21 HA GLN 21 -8.913 2.525 -1.003 128 1HB GLN 21 2HB GLN 21 -10.918 3.839 -0.771 129 2HB GLN 21 3HB GLN 21 -10.169 3.601 0.800 130 1HG GLN 21 2HG GLN 21 -9.964 6.142 -0.864 131 2HG GLN 21 3HG GLN 21 -11.094 5.882 0.466 132 1HE2 GLN 21 2HE2 GLN 21 -8.628 6.370 3.037 133 2HE2 GLN 21 1HE2 GLN 21 -10.258 5.793 2.693 134 H GLY 22 HN GLY 22 -10.035 3.083 -3.028 135 1HA GLY 22 1HA GLY 22 -9.942 3.706 -5.192 136 2HA GLY 22 2HA GLY 22 -9.960 5.316 -4.504 137 HA PRO 23 HA PRO 23 -6.170 5.594 -6.956 138 1HB PRO 23 2HB PRO 23 -5.242 8.033 -6.099 139 2HB PRO 23 3HB PRO 23 -6.609 7.857 -7.220 140 1HG PRO 23 2HG PRO 23 -6.702 8.350 -4.237 141 2HG PRO 23 3HG PRO 23 -7.699 9.095 -5.509 142 1HD PRO 23 2HD PRO 23 -8.575 7.027 -3.967 143 2HD PRO 23 3HD PRO 23 -9.115 7.238 -5.649 144 H LEU 24 HN LEU 24 -6.234 6.376 -3.474 145 HA LEU 24 HA LEU 24 -3.479 5.923 -3.057 146 1HB LEU 24 2HB LEU 24 -5.878 6.311 -1.284 147 2HB LEU 24 3HB LEU 24 -4.325 5.797 -0.614 148 HG LEU 24 HG LEU 24 -4.629 8.286 -2.299 149 1HD1 LEU 24 1HD1 LEU 24 -4.402 7.766 0.686 150 2HD1 LEU 24 2HD1 LEU 24 -4.291 9.367 -0.085 151 3HD1 LEU 24 3HD1 LEU 24 -5.802 8.429 -0.205 152 1HD2 LEU 24 1HD2 LEU 24 -2.329 6.943 -0.839 153 2HD2 LEU 24 2HD2 LEU 24 -2.346 7.607 -2.497 154 3HD2 LEU 24 3HD2 LEU 24 -2.352 8.697 -1.113 155 OH TYR 25 OH TYR 25 -7.608 -4.390 -3.081 156 H TYR 25 HN TYR 25 -6.294 3.791 -3.049 157 HA TYR 25 HA TYR 25 -4.983 1.447 -1.913 158 1HB TYR 25 2HB TYR 25 -7.407 1.612 -2.220 159 2HB TYR 25 3HB TYR 25 -7.215 1.632 -3.965 160 HD1 TYR 25 HD2 TYR 25 -4.941 -0.772 -2.515 161 HD2 TYR 25 HD1 TYR 25 -9.048 -0.122 -3.653 162 HE1 TYR 25 HE2 TYR 25 -5.380 -3.195 -2.366 163 HE2 TYR 25 HE1 TYR 25 -9.423 -2.557 -3.654 164 HH TYR 25 HH TYR 25 -8.462 -4.610 -3.481 165 H MET 26 HN MET 26 -5.492 2.499 -5.400 166 HA MET 26 HA MET 26 -3.733 0.369 -6.173 167 1HB MET 26 2HB MET 26 -5.259 2.522 -7.565 168 2HB MET 26 3HB MET 26 -3.871 1.806 -8.397 169 1HG MET 26 2HG MET 26 -5.963 0.506 -8.842 170 2HG MET 26 3HG MET 26 -4.701 -0.437 -8.065 171 1HE MET 26 2HE MET 26 -6.792 -2.232 -7.789 172 2HE MET 26 3HE MET 26 -5.573 -2.297 -6.511 173 3HE MET 26 1HE MET 26 -7.296 -2.357 -6.091 174 H THR 27 HN THR 27 -3.093 3.617 -5.090 175 HA THR 27 HA THR 27 -0.444 3.648 -6.141 176 HB THR 27 HB THR 27 -1.881 5.214 -4.038 177 HG1 THR 27 1HG THR 27 -2.193 5.914 -6.099 178 1HG2 THR 27 2HG2 THR 27 1.059 5.512 -4.727 179 2HG2 THR 27 3HG2 THR 27 0.099 6.689 -3.814 180 3HG2 THR 27 1HG2 THR 27 0.404 5.097 -3.131 181 H CYS 28 HN CYS 28 -1.718 2.896 -2.868 182 HA CYS 28 HA CYS 28 0.774 2.083 -1.802 183 1HB CYS 28 2HB CYS 28 -0.454 0.976 -0.050 184 2HB CYS 28 3HB CYS 28 -1.259 2.504 -0.456 185 H ILE 29 HN ILE 29 -1.584 0.409 -3.916 186 HA ILE 29 HA ILE 29 -0.407 -2.101 -3.595 187 HB ILE 29 HB ILE 29 -1.984 -0.949 -5.887 188 1HG1 ILE 29 2HG1 ILE 29 -3.195 -1.547 -3.765 189 2HG1 ILE 29 3HG1 ILE 29 -3.716 -2.450 -5.177 190 1HG2 ILE 29 1HG2 ILE 29 -0.651 -3.644 -5.661 191 2HG2 ILE 29 2HG2 ILE 29 -2.050 -3.352 -6.714 192 3HG2 ILE 29 3HG2 ILE 29 -0.538 -2.473 -6.981 193 1HD1 ILE 29 1HD1 ILE 29 -2.268 -4.380 -4.369 194 2HD1 ILE 29 2HD1 ILE 29 -1.950 -3.423 -2.904 195 3HD1 ILE 29 3HD1 ILE 29 -3.581 -3.941 -3.285 196 H GLY 30 HN GLY 30 -0.020 0.335 -6.173 197 1HA GLY 30 1HA GLY 30 2.029 -0.788 -7.632 198 2HA GLY 30 2HA GLY 30 1.754 0.950 -7.461 199 H ILE 31 HN ILE 31 2.362 0.709 -4.455 200 HA ILE 31 HA ILE 31 5.348 0.763 -4.663 201 HB ILE 31 HB ILE 31 3.251 1.667 -2.645 202 1HG1 ILE 31 2HG1 ILE 31 5.762 3.138 -3.537 203 2HG1 ILE 31 3HG1 ILE 31 4.377 3.035 -4.632 204 1HG2 ILE 31 3HG2 ILE 31 6.216 1.216 -2.072 205 2HG2 ILE 31 1HG2 ILE 31 5.161 2.235 -1.082 206 3HG2 ILE 31 2HG2 ILE 31 4.840 0.514 -1.192 207 1HD1 ILE 31 3HD1 ILE 31 4.180 4.140 -1.804 208 2HD1 ILE 31 1HD1 ILE 31 4.326 5.103 -3.281 209 3HD1 ILE 31 2HD1 ILE 31 2.897 4.082 -3.027 210 H THR 32 HN THR 32 2.902 -0.789 -2.548 211 HA THR 32 HA THR 32 4.747 -2.450 -1.279 212 HB THR 32 HB THR 32 2.735 -3.803 -0.689 213 HG1 THR 32 1HG THR 32 1.509 -1.989 -2.473 214 1HG2 THR 32 3HG2 THR 32 2.385 -0.776 -0.440 215 2HG2 THR 32 1HG2 THR 32 1.560 -1.990 0.562 216 3HG2 THR 32 2HG2 THR 32 3.291 -1.765 0.677 217 H THR 33 HN THR 33 2.655 -3.261 -4.090 218 HA THR 33 HA THR 33 3.802 -5.923 -4.331 219 HB THR 33 HB THR 33 2.348 -6.162 -6.240 220 HG1 THR 33 1HG THR 33 1.126 -4.344 -6.966 221 1HG2 THR 33 2HG2 THR 33 1.367 -6.240 -3.978 222 2HG2 THR 33 3HG2 THR 33 0.879 -4.533 -4.189 223 3HG2 THR 33 1HG2 THR 33 0.215 -5.799 -5.249 224 H ASP 34 HN ASP 34 5.244 -2.905 -4.919 225 HA ASP 34 HA ASP 34 6.246 -3.407 -7.534 226 1HB ASP 34 2HB ASP 34 6.368 -1.178 -6.281 227 2HB ASP 34 3HB ASP 34 7.676 -1.881 -5.327 228 HA PRO 35 HA PRO 35 8.949 -6.783 -6.486 229 1HB PRO 35 2HB PRO 35 10.910 -6.335 -8.495 230 2HB PRO 35 3HB PRO 35 9.487 -7.410 -8.559 231 1HG PRO 35 2HG PRO 35 9.851 -4.687 -9.717 232 2HG PRO 35 3HG PRO 35 8.762 -6.010 -10.258 233 1HD PRO 35 2HD PRO 35 7.926 -3.760 -8.956 234 2HD PRO 35 3HD PRO 35 7.048 -5.309 -8.882 235 H GLU 36 HN GLU 36 10.365 -3.410 -7.064 236 HA GLU 36 HA GLU 36 12.596 -4.138 -5.389 237 1HB GLU 36 2HB GLU 36 11.824 -1.708 -7.038 238 2HB GLU 36 3HB GLU 36 13.356 -2.015 -6.259 239 1HG GLU 36 2HG GLU 36 13.544 -4.171 -7.583 240 2HG GLU 36 3HG GLU 36 12.153 -3.630 -8.536 241 H CYS 37 HN CYS 37 9.732 -3.833 -4.288 242 HA CYS 37 HA CYS 37 9.410 -1.541 -2.787 243 1HB CYS 37 2HB CYS 37 7.819 -3.511 -2.902 244 2HB CYS 37 3HB CYS 37 8.833 -4.320 -1.676 245 H GLY 38 HN GLY 38 11.299 -0.648 -1.951 246 1HA GLY 38 1HA GLY 38 12.833 -0.178 -0.365 247 2HA GLY 38 2HA GLY 38 12.164 -1.438 0.696 248 H LEU 39 HN LEU 39 13.278 -2.040 -2.584 249 HA LEU 39 HA LEU 39 15.363 -3.883 -1.590 250 1HB LEU 39 2HB LEU 39 13.465 -4.378 -3.266 251 2HB LEU 39 3HB LEU 39 14.466 -3.498 -4.443 252 HG LEU 39 HG LEU 39 15.333 -5.970 -2.862 253 1HD1 LEU 39 1HD1 LEU 39 14.296 -5.708 -5.720 254 2HD1 LEU 39 2HD1 LEU 39 14.952 -7.181 -4.999 255 3HD1 LEU 39 3HD1 LEU 39 13.450 -6.493 -4.360 256 1HD2 LEU 39 3HD2 LEU 39 16.542 -4.492 -5.248 257 2HD2 LEU 39 1HD2 LEU 39 17.257 -4.727 -3.633 258 3HD2 LEU 39 2HD2 LEU 39 17.051 -6.104 -4.719 259 HA PRO 40 HA PRO 40 18.032 -0.311 -2.682 260 1HB PRO 40 2HB PRO 40 20.440 -1.280 -1.893 261 2HB PRO 40 3HB PRO 40 19.183 -0.810 -0.709 262 1HG PRO 40 2HG PRO 40 19.781 -3.593 -1.760 263 2HG PRO 40 3HG PRO 40 19.614 -3.091 -0.052 264 1HD PRO 40 2HD PRO 40 17.561 -4.201 -1.439 265 2HD PRO 40 3HD PRO 40 17.243 -2.881 -0.284 Start of MODEL 2 Raw file had 265 H/Q atoms Start of MODEL 2 1 1H ASP 1 2HN ASP 1 -8.160 2.089 9.009 2 2H ASP 1 3HN ASP 1 -8.488 0.512 9.525 3 3H ASP 1 1HN ASP 1 -9.593 1.380 8.707 4 HA ASP 1 HA ASP 1 -9.817 2.945 10.340 5 1HB ASP 1 2HB ASP 1 -11.190 0.955 10.349 6 2HB ASP 1 3HB ASP 1 -10.365 0.338 11.737 7 HA PRO 2 HA PRO 2 -6.095 2.816 13.309 8 1HB PRO 2 2HB PRO 2 -4.855 0.408 13.685 9 2HB PRO 2 3HB PRO 2 -6.214 0.977 14.693 10 1HG PRO 2 2HG PRO 2 -6.291 -0.957 12.385 11 2HG PRO 2 3HG PRO 2 -7.142 -1.070 13.953 12 1HD PRO 2 2HD PRO 2 -8.298 -0.113 11.578 13 2HD PRO 2 3HD PRO 2 -8.837 0.487 13.196 14 H MET 3 HN MET 3 -3.597 2.063 12.724 15 HA MET 3 HA MET 3 -1.912 2.252 11.273 16 1HB MET 3 2HB MET 3 -2.496 -0.139 10.973 17 2HB MET 3 3HB MET 3 -3.552 0.307 9.623 18 1HG MET 3 2HG MET 3 -1.599 1.285 8.464 19 2HG MET 3 3HG MET 3 -0.570 0.714 9.798 20 1HE MET 3 3HE MET 3 -0.859 -2.192 10.219 21 2HE MET 3 1HE MET 3 -0.055 -2.947 8.814 22 3HE MET 3 2HE MET 3 0.670 -1.516 9.577 23 H THR 4 HN THR 4 -1.107 3.818 9.909 24 HA THR 4 HA THR 4 -3.080 5.291 8.389 25 HB THR 4 HB THR 4 -1.201 6.648 7.624 26 HG1 THR 4 1HG THR 4 0.837 6.088 8.820 27 1HG2 THR 4 2HG2 THR 4 -2.285 7.112 9.826 28 2HG2 THR 4 3HG2 THR 4 -1.066 6.093 10.612 29 3HG2 THR 4 1HG2 THR 4 -0.575 7.585 9.806 30 H CYS 5 HN CYS 5 -3.314 5.547 6.222 31 HA CYS 5 HA CYS 5 -2.855 3.491 4.423 32 1HB CYS 5 2HB CYS 5 -4.210 5.309 3.762 33 2HB CYS 5 3HB CYS 5 -2.940 6.512 4.057 34 H GLU 6 HN GLU 6 -0.573 6.145 5.347 35 HA GLU 6 HA GLU 6 1.557 5.344 3.676 36 1HB GLU 6 2HB GLU 6 1.553 7.413 5.181 37 2HB GLU 6 3HB GLU 6 1.957 6.339 6.530 38 1HG GLU 6 2HG GLU 6 3.979 5.590 5.290 39 2HG GLU 6 3HG GLU 6 3.571 6.679 3.965 40 H GLN 7 HN GLN 7 1.020 4.346 7.135 41 HA GLN 7 HA GLN 7 3.062 2.505 7.378 42 1HB GLN 7 2HB GLN 7 0.252 2.614 8.475 43 2HB GLN 7 3HB GLN 7 1.178 1.116 8.616 44 1HG GLN 7 2HG GLN 7 1.215 2.326 10.604 45 2HG GLN 7 3HG GLN 7 2.860 2.147 9.936 46 1HE2 GLN 7 2HE2 GLN 7 3.005 5.779 9.231 47 2HE2 GLN 7 1HE2 GLN 7 3.552 4.231 8.583 48 H ALA 8 HN ALA 8 -0.199 1.821 6.040 49 HA ALA 8 HA ALA 8 0.321 -0.890 5.493 50 1HB ALA 8 2HB ALA 8 -1.891 0.155 5.293 51 2HB ALA 8 3HB ALA 8 -1.400 0.949 3.777 52 3HB ALA 8 1HB ALA 8 -1.481 -0.826 3.870 53 H MET 9 HN MET 9 1.117 1.987 3.417 54 HA MET 9 HA MET 9 2.161 0.370 1.304 55 1HB MET 9 2HB MET 9 3.163 3.179 1.911 56 2HB MET 9 3HB MET 9 3.084 2.318 0.373 57 1HG MET 9 2HG MET 9 0.489 2.528 0.708 58 2HG MET 9 3HG MET 9 0.955 3.794 1.853 59 1HE MET 9 2HE MET 9 -0.208 5.728 0.639 60 2HE MET 9 3HE MET 9 -0.043 6.086 -1.092 61 3HE MET 9 1HE MET 9 -0.882 4.601 -0.572 62 H ALA 10 HN ALA 10 3.555 2.027 3.986 63 HA ALA 10 HA ALA 10 6.276 1.899 3.324 64 1HB ALA 10 2HB ALA 10 5.092 3.481 4.849 65 2HB ALA 10 3HB ALA 10 4.851 2.150 5.999 66 3HB ALA 10 1HB ALA 10 6.494 2.724 5.629 67 H SER 11 HN SER 11 4.113 -0.350 4.821 68 HA SER 11 HA SER 11 6.266 -2.045 5.932 69 1HB SER 11 2HB SER 11 4.410 -3.557 6.547 70 2HB SER 11 3HB SER 11 4.345 -1.939 7.252 71 HG SER 11 HG SER 11 2.768 -1.341 5.826 72 H CYS 12 HN CYS 12 4.837 -1.684 2.814 73 HA CYS 12 HA CYS 12 5.133 -2.769 0.902 74 1HB CYS 12 2HB CYS 12 6.768 -4.914 2.261 75 2HB CYS 12 3HB CYS 12 6.394 -4.821 0.558 76 H GLU 13 HN GLU 13 3.122 -3.355 3.276 77 HA GLU 13 HA GLU 13 2.369 -6.110 2.714 78 1HB GLU 13 2HB GLU 13 1.375 -3.989 4.629 79 2HB GLU 13 3HB GLU 13 0.653 -5.602 4.487 80 1HG GLU 13 2HG GLU 13 3.623 -5.618 4.751 81 2HG GLU 13 3HG GLU 13 2.745 -5.043 6.159 82 H HIS 14 HN HIS 14 1.813 -5.782 0.463 83 HA HIS 14 HA HIS 14 -0.212 -4.064 -0.439 84 1HB HIS 14 2HB HIS 14 -0.190 -5.054 -2.359 85 2HB HIS 14 3HB HIS 14 1.304 -5.784 -1.737 86 HD1 HIS 14 HD1 HIS 14 -2.455 -6.614 -2.400 87 HD2 HIS 14 HD2 HIS 14 1.268 -8.410 -1.644 88 HE1 HIS 14 HE1 HIS 14 -2.792 -9.115 -2.696 89 H THR 15 HN THR 15 -0.497 -7.191 1.244 90 HA THR 15 HA THR 15 -3.214 -7.503 0.573 91 HB THR 15 HB THR 15 -3.308 -9.196 2.331 92 HG1 THR 15 1HG THR 15 -0.646 -8.385 2.929 93 1HG2 THR 15 3HG2 THR 15 -2.336 -9.684 0.123 94 2HG2 THR 15 1HG2 THR 15 -0.724 -9.271 0.698 95 3HG2 THR 15 2HG2 THR 15 -1.586 -10.655 1.396 96 H MET 16 HN MET 16 -1.712 -5.301 2.806 97 HA MET 16 HA MET 16 -4.158 -4.872 4.415 98 1HB MET 16 2HB MET 16 -1.237 -4.536 4.782 99 2HB MET 16 3HB MET 16 -2.135 -3.124 5.210 100 1HG MET 16 2HG MET 16 -2.069 -4.228 7.155 101 2HG MET 16 3HG MET 16 -3.681 -4.678 6.572 102 1HE MET 16 3HE MET 16 -3.733 -6.963 4.969 103 2HE MET 16 1HE MET 16 -3.410 -8.404 5.889 104 3HE MET 16 2HE MET 16 -4.466 -7.139 6.574 105 H CYS 17 HN CYS 17 -3.019 -3.733 1.383 106 HA CYS 17 HA CYS 17 -2.949 -1.033 1.779 107 1HB CYS 17 2HB CYS 17 -3.616 -2.857 -0.550 108 2HB CYS 17 3HB CYS 17 -3.777 -1.141 -0.677 109 H GLY 18 HN GLY 18 -5.709 -2.870 2.464 110 1HA GLY 18 1HA GLY 18 -7.802 -1.213 1.391 111 2HA GLY 18 2HA GLY 18 -7.904 -2.343 2.751 112 OH TYR 19 OH TYR 19 -5.287 -2.667 10.007 113 H TYR 19 HN TYR 19 -5.491 -0.705 4.014 114 HA TYR 19 HA TYR 19 -7.074 1.207 5.516 115 1HB TYR 19 2HB TYR 19 -4.080 0.859 5.084 116 2HB TYR 19 3HB TYR 19 -4.779 2.066 6.142 117 HD1 TYR 19 HD2 TYR 19 -6.383 1.268 8.010 118 HD2 TYR 19 HD1 TYR 19 -3.517 -1.271 6.073 119 HE1 TYR 19 HE2 TYR 19 -6.512 -0.367 9.895 120 HE2 TYR 19 HE1 TYR 19 -3.704 -2.891 7.923 121 HH TYR 19 HH TYR 19 -4.843 -3.505 9.818 122 H CYS 20 HN CYS 20 -5.024 1.321 2.606 123 HA CYS 20 HA CYS 20 -5.510 4.207 2.082 124 1HB CYS 20 2HB CYS 20 -4.208 2.019 0.429 125 2HB CYS 20 3HB CYS 20 -4.342 3.729 0.044 126 H GLN 21 HN GLN 21 -6.856 4.753 0.115 127 HA GLN 21 HA GLN 21 -8.754 2.610 -0.634 128 1HB GLN 21 2HB GLN 21 -9.860 5.276 0.256 129 2HB GLN 21 3HB GLN 21 -10.635 3.696 0.136 130 1HG GLN 21 2HG GLN 21 -8.924 3.093 2.141 131 2HG GLN 21 3HG GLN 21 -8.893 4.843 2.334 132 1HE2 GLN 21 2HE2 GLN 21 -12.317 2.582 3.040 133 2HE2 GLN 21 1HE2 GLN 21 -11.209 2.152 1.735 134 H GLY 22 HN GLY 22 -10.078 3.115 -2.487 135 1HA GLY 22 1HA GLY 22 -9.973 3.472 -4.726 136 2HA GLY 22 2HA GLY 22 -10.109 5.146 -4.239 137 HA PRO 23 HA PRO 23 -6.337 5.300 -6.750 138 1HB PRO 23 2HB PRO 23 -5.431 7.856 -6.057 139 2HB PRO 23 3HB PRO 23 -6.644 7.488 -7.303 140 1HG PRO 23 2HG PRO 23 -7.092 8.340 -4.442 141 2HG PRO 23 3HG PRO 23 -7.958 8.885 -5.908 142 1HD PRO 23 2HD PRO 23 -8.990 7.030 -4.210 143 2HD PRO 23 3HD PRO 23 -9.263 6.902 -5.973 144 H LEU 24 HN LEU 24 -6.362 6.188 -3.296 145 HA LEU 24 HA LEU 24 -3.539 5.829 -3.012 146 1HB LEU 24 2HB LEU 24 -5.854 6.279 -1.111 147 2HB LEU 24 3HB LEU 24 -4.268 5.788 -0.518 148 HG LEU 24 HG LEU 24 -4.767 8.243 -2.203 149 1HD1 LEU 24 2HD1 LEU 24 -5.618 8.300 0.128 150 2HD1 LEU 24 3HD1 LEU 24 -3.986 7.887 0.713 151 3HD1 LEU 24 1HD1 LEU 24 -4.262 9.419 -0.152 152 1HD2 LEU 24 2HD2 LEU 24 -2.258 7.006 -1.028 153 2HD2 LEU 24 3HD2 LEU 24 -2.509 7.613 -2.693 154 3HD2 LEU 24 1HD2 LEU 24 -2.379 8.752 -1.359 155 OH TYR 25 OH TYR 25 -6.023 -4.399 -3.801 156 H TYR 25 HN TYR 25 -6.342 3.670 -2.717 157 HA TYR 25 HA TYR 25 -4.915 1.327 -1.644 158 1HB TYR 25 2HB TYR 25 -7.293 1.258 -1.716 159 2HB TYR 25 3HB TYR 25 -7.350 1.586 -3.438 160 HD1 TYR 25 HD2 TYR 25 -6.607 -0.968 -0.880 161 HD2 TYR 25 HD1 TYR 25 -6.860 -0.128 -5.093 162 HE1 TYR 25 HE2 TYR 25 -6.186 -3.358 -1.390 163 HE2 TYR 25 HE1 TYR 25 -6.317 -2.475 -5.603 164 HH TYR 25 HH TYR 25 -6.221 -4.580 -4.730 165 H MET 26 HN MET 26 -5.641 2.409 -5.002 166 HA MET 26 HA MET 26 -4.051 0.449 -6.233 167 1HB MET 26 2HB MET 26 -4.965 3.243 -7.004 168 2HB MET 26 3HB MET 26 -4.114 2.190 -8.120 169 1HG MET 26 2HG MET 26 -6.716 1.497 -6.689 170 2HG MET 26 3HG MET 26 -6.608 2.101 -8.318 171 1HE MET 26 1HE MET 26 -5.681 0.844 -10.354 172 2HE MET 26 2HE MET 26 -4.123 0.487 -9.557 173 3HE MET 26 3HE MET 26 -5.046 -0.809 -10.325 174 H THR 27 HN THR 27 -3.120 3.665 -4.974 175 HA THR 27 HA THR 27 -0.512 3.562 -6.144 176 HB THR 27 HB THR 27 -1.868 5.248 -4.081 177 HG1 THR 27 1HG THR 27 -0.603 5.751 -6.606 178 1HG2 THR 27 1HG2 THR 27 1.049 5.565 -4.823 179 2HG2 THR 27 2HG2 THR 27 0.087 6.722 -3.895 180 3HG2 THR 27 3HG2 THR 27 0.428 5.133 -3.222 181 H CYS 28 HN CYS 28 -1.720 2.919 -2.910 182 HA CYS 28 HA CYS 28 0.589 1.975 -1.650 183 1HB CYS 28 2HB CYS 28 -1.449 2.310 -0.510 184 2HB CYS 28 3HB CYS 28 -2.319 1.080 -1.410 185 H ILE 29 HN ILE 29 -1.625 0.290 -3.962 186 HA ILE 29 HA ILE 29 -0.288 -2.141 -3.646 187 HB ILE 29 HB ILE 29 -2.000 -1.133 -5.928 188 1HG1 ILE 29 2HG1 ILE 29 -3.199 -1.670 -3.813 189 2HG1 ILE 29 3HG1 ILE 29 -3.614 -2.748 -5.143 190 1HG2 ILE 29 2HG2 ILE 29 -0.502 -3.737 -5.616 191 2HG2 ILE 29 3HG2 ILE 29 -1.947 -3.591 -6.641 192 3HG2 ILE 29 1HG2 ILE 29 -0.500 -2.627 -6.996 193 1HD1 ILE 29 3HD1 ILE 29 -2.072 -4.471 -4.173 194 2HD1 ILE 29 1HD1 ILE 29 -1.765 -3.388 -2.806 195 3HD1 ILE 29 2HD1 ILE 29 -3.388 -3.999 -3.082 196 H GLY 30 HN GLY 30 -0.064 0.238 -6.243 197 1HA GLY 30 1HA GLY 30 2.081 -0.622 -7.712 198 2HA GLY 30 2HA GLY 30 1.758 1.084 -7.389 199 H ILE 31 HN ILE 31 2.257 0.830 -4.489 200 HA ILE 31 HA ILE 31 5.222 0.943 -4.522 201 HB ILE 31 HB ILE 31 2.997 1.793 -2.650 202 1HG1 ILE 31 2HG1 ILE 31 5.526 3.241 -3.544 203 2HG1 ILE 31 3HG1 ILE 31 4.134 3.129 -4.629 204 1HG2 ILE 31 2HG2 ILE 31 5.906 1.367 -1.893 205 2HG2 ILE 31 3HG2 ILE 31 4.830 2.465 -1.017 206 3HG2 ILE 31 1HG2 ILE 31 4.456 0.747 -1.069 207 1HD1 ILE 31 1HD1 ILE 31 4.026 4.356 -1.865 208 2HD1 ILE 31 2HD1 ILE 31 4.105 5.244 -3.397 209 3HD1 ILE 31 3HD1 ILE 31 2.691 4.237 -3.033 210 H THR 32 HN THR 32 2.801 -0.805 -2.573 211 HA THR 32 HA THR 32 4.699 -2.342 -1.187 212 HB THR 32 HB THR 32 2.747 -3.864 -0.684 213 HG1 THR 32 1HG THR 32 1.396 -2.030 -2.366 214 1HG2 THR 32 1HG2 THR 32 3.195 -1.846 0.712 215 2HG2 THR 32 2HG2 THR 32 2.244 -0.878 -0.410 216 3HG2 THR 32 3HG2 THR 32 1.466 -2.144 0.570 217 H THR 33 HN THR 33 2.812 -3.170 -4.089 218 HA THR 33 HA THR 33 4.163 -5.752 -4.346 219 HB THR 33 HB THR 33 2.562 -6.223 -6.040 220 HG1 THR 33 1HG THR 33 2.690 -3.946 -6.954 221 1HG2 THR 33 1HG2 THR 33 1.741 -6.315 -3.822 222 2HG2 THR 33 2HG2 THR 33 1.166 -4.620 -3.959 223 3HG2 THR 33 3HG2 THR 33 0.475 -5.888 -4.980 224 H ASP 34 HN ASP 34 5.299 -2.709 -4.868 225 HA ASP 34 HA ASP 34 6.423 -2.728 -7.457 226 1HB ASP 34 2HB ASP 34 6.499 -0.831 -5.821 227 2HB ASP 34 3HB ASP 34 7.547 -1.818 -4.780 228 HA PRO 35 HA PRO 35 8.911 -6.491 -6.834 229 1HB PRO 35 2HB PRO 35 10.792 -6.091 -8.851 230 2HB PRO 35 3HB PRO 35 9.169 -6.815 -9.055 231 1HG PRO 35 2HG PRO 35 10.020 -3.958 -9.535 232 2HG PRO 35 3HG PRO 35 8.997 -4.990 -10.573 233 1HD PRO 35 2HD PRO 35 7.910 -3.163 -8.928 234 2HD PRO 35 3HD PRO 35 7.120 -4.741 -9.064 235 H GLU 36 HN GLU 36 10.243 -3.125 -6.772 236 HA GLU 36 HA GLU 36 12.656 -4.032 -5.465 237 1HB GLU 36 2HB GLU 36 11.739 -1.252 -6.290 238 2HB GLU 36 3HB GLU 36 13.352 -1.925 -6.114 239 1HG GLU 36 2HG GLU 36 12.490 -3.595 -8.062 240 2HG GLU 36 3HG GLU 36 11.399 -2.252 -8.373 241 H CYS 37 HN CYS 37 9.631 -3.642 -4.284 242 HA CYS 37 HA CYS 37 9.725 -1.600 -2.430 243 1HB CYS 37 2HB CYS 37 7.690 -2.914 -2.939 244 2HB CYS 37 3HB CYS 37 8.247 -4.213 -1.888 245 H GLY 38 HN GLY 38 11.627 -1.320 -1.321 246 1HA GLY 38 1HA GLY 38 13.090 -1.533 0.422 247 2HA GLY 38 2HA GLY 38 11.868 -2.504 1.253 248 H LEU 39 HN LEU 39 13.283 -3.344 -1.927 249 HA LEU 39 HA LEU 39 14.379 -5.806 -0.712 250 1HB LEU 39 2HB LEU 39 12.784 -5.736 -2.771 251 2HB LEU 39 3HB LEU 39 14.221 -5.216 -3.660 252 HG LEU 39 HG LEU 39 15.380 -7.308 -2.772 253 1HD1 LEU 39 1HD1 LEU 39 12.521 -8.021 -1.943 254 2HD1 LEU 39 2HD1 LEU 39 13.846 -9.189 -2.074 255 3HD1 LEU 39 3HD1 LEU 39 13.921 -7.919 -0.855 256 1HD2 LEU 39 2HD2 LEU 39 14.478 -7.159 -5.035 257 2HD2 LEU 39 3HD2 LEU 39 14.304 -8.796 -4.384 258 3HD2 LEU 39 1HD2 LEU 39 12.891 -7.720 -4.464 259 HA PRO 40 HA PRO 40 18.395 -3.788 -1.440 260 1HB PRO 40 2HB PRO 40 20.063 -5.555 -0.305 261 2HB PRO 40 3HB PRO 40 18.869 -4.663 0.684 262 1HG PRO 40 2HG PRO 40 18.625 -7.479 -0.428 263 2HG PRO 40 3HG PRO 40 18.338 -6.933 1.249 264 1HD PRO 40 2HD PRO 40 16.323 -7.224 -0.622 265 2HD PRO 40 3HD PRO 40 16.251 -6.013 0.685 Start of MODEL 3 Raw file had 265 H/Q atoms Start of MODEL 3 1 1H ASP 1 1HN ASP 1 -2.101 -4.787 12.403 2 2H ASP 1 2HN ASP 1 -0.835 -4.922 13.438 3 3H ASP 1 3HN ASP 1 -2.280 -5.669 13.788 4 HA ASP 1 HA ASP 1 -2.917 -3.968 14.964 5 1HB ASP 1 2HB ASP 1 -1.405 -1.791 14.879 6 2HB ASP 1 3HB ASP 1 -0.744 -3.259 15.581 7 HA PRO 2 HA PRO 2 -5.003 -1.134 12.040 8 1HB PRO 2 2HB PRO 2 -5.633 0.947 13.671 9 2HB PRO 2 3HB PRO 2 -6.509 -0.592 13.795 10 1HG PRO 2 2HG PRO 2 -4.167 0.316 15.490 11 2HG PRO 2 3HG PRO 2 -5.713 -0.352 16.055 12 1HD PRO 2 2HD PRO 2 -3.509 -1.869 15.774 13 2HD PRO 2 3HD PRO 2 -5.125 -2.537 15.376 14 H MET 3 HN MET 3 -4.240 0.893 10.997 15 HA MET 3 HA MET 3 -1.642 2.071 11.817 16 1HB MET 3 2HB MET 3 -0.347 0.989 10.297 17 2HB MET 3 3HB MET 3 -1.264 -0.315 10.987 18 1HG MET 3 2HG MET 3 -2.890 -0.180 9.086 19 2HG MET 3 3HG MET 3 -1.879 1.040 8.353 20 1HE MET 3 1HE MET 3 -2.192 -2.782 9.129 21 2HE MET 3 2HE MET 3 -0.597 -3.376 8.597 22 3HE MET 3 3HE MET 3 -0.735 -2.433 10.097 23 H THR 4 HN THR 4 -0.931 3.345 9.615 24 HA THR 4 HA THR 4 -3.382 4.652 8.548 25 HB THR 4 HB THR 4 -1.834 6.281 7.686 26 HG1 THR 4 1HG THR 4 0.346 6.260 8.587 27 1HG2 THR 4 3HG2 THR 4 -2.815 6.645 9.939 28 2HG2 THR 4 1HG2 THR 4 -1.419 5.810 10.679 29 3HG2 THR 4 2HG2 THR 4 -1.184 7.342 9.834 30 H CYS 5 HN CYS 5 -3.497 5.016 6.287 31 HA CYS 5 HA CYS 5 -2.929 3.041 4.382 32 1HB CYS 5 2HB CYS 5 -4.254 5.009 3.849 33 2HB CYS 5 3HB CYS 5 -2.920 6.086 4.286 34 H GLU 6 HN GLU 6 -0.911 5.799 5.414 35 HA GLU 6 HA GLU 6 1.368 5.216 3.852 36 1HB GLU 6 2HB GLU 6 1.031 7.330 4.992 37 2HB GLU 6 3HB GLU 6 1.166 6.553 6.570 38 1HG GLU 6 2HG GLU 6 3.527 6.074 6.134 39 2HG GLU 6 3HG GLU 6 3.323 6.526 4.431 40 H GLN 7 HN GLN 7 0.756 4.245 7.321 41 HA GLN 7 HA GLN 7 3.081 2.686 7.438 42 1HB GLN 7 2HB GLN 7 0.434 2.238 8.895 43 2HB GLN 7 3HB GLN 7 1.946 1.383 9.231 44 1HG GLN 7 2HG GLN 7 1.171 4.180 9.963 45 2HG GLN 7 3HG GLN 7 2.001 2.940 10.870 46 1HE2 GLN 7 2HE2 GLN 7 4.151 5.592 8.584 47 2HE2 GLN 7 1HE2 GLN 7 2.418 5.735 8.786 48 H ALA 8 HN ALA 8 -0.111 1.590 6.185 49 HA ALA 8 HA ALA 8 0.660 -1.130 5.818 50 1HB ALA 8 2HB ALA 8 -1.657 -0.343 5.474 51 2HB ALA 8 3HB ALA 8 -1.158 0.560 4.034 52 3HB ALA 8 1HB ALA 8 -1.045 -1.210 4.055 53 H MET 9 HN MET 9 0.895 1.629 3.572 54 HA MET 9 HA MET 9 2.164 0.290 1.422 55 1HB MET 9 2HB MET 9 0.917 2.359 1.276 56 2HB MET 9 3HB MET 9 2.081 3.155 2.374 57 1HG MET 9 2HG MET 9 3.831 2.922 0.592 58 2HG MET 9 3HG MET 9 2.545 2.419 -0.515 59 1HE MET 9 3HE MET 9 0.435 4.107 -1.054 60 2HE MET 9 1HE MET 9 0.158 4.474 0.665 61 3HE MET 9 2HE MET 9 0.382 5.797 -0.500 62 H ALA 10 HN ALA 10 3.470 2.214 4.025 63 HA ALA 10 HA ALA 10 6.193 2.324 3.225 64 1HB ALA 10 3HB ALA 10 4.821 2.576 5.949 65 2HB ALA 10 1HB ALA 10 6.471 3.103 5.592 66 3HB ALA 10 2HB ALA 10 5.090 3.897 4.807 67 H SER 11 HN SER 11 4.154 0.028 4.977 68 HA SER 11 HA SER 11 6.464 -1.673 5.710 69 1HB SER 11 2HB SER 11 3.505 -2.135 6.166 70 2HB SER 11 3HB SER 11 4.857 -3.072 6.827 71 HG SER 11 HG SER 11 4.045 -0.431 7.386 72 H CYS 12 HN CYS 12 4.532 -1.188 2.812 73 HA CYS 12 HA CYS 12 4.933 -2.220 0.918 74 1HB CYS 12 2HB CYS 12 7.245 -2.699 1.702 75 2HB CYS 12 3HB CYS 12 6.709 -4.358 2.048 76 H GLU 13 HN GLU 13 2.863 -2.847 2.988 77 HA GLU 13 HA GLU 13 2.305 -5.723 2.773 78 1HB GLU 13 2HB GLU 13 2.377 -4.250 4.921 79 2HB GLU 13 3HB GLU 13 0.830 -3.607 4.376 80 1HG GLU 13 2HG GLU 13 0.174 -5.323 5.763 81 2HG GLU 13 3HG GLU 13 0.183 -6.215 4.228 82 H HIS 14 HN HIS 14 1.438 -5.967 0.613 83 HA HIS 14 HA HIS 14 -0.469 -4.031 -0.458 84 1HB HIS 14 2HB HIS 14 -0.321 -5.025 -2.321 85 2HB HIS 14 3HB HIS 14 1.027 -5.945 -1.653 86 HD1 HIS 14 HD1 HIS 14 -2.834 -6.213 -2.048 87 HD2 HIS 14 HD2 HIS 14 0.644 -8.540 -1.767 88 HE1 HIS 14 HE1 HIS 14 -3.557 -8.636 -2.380 89 H THR 15 HN THR 15 -0.717 -6.978 1.563 90 HA THR 15 HA THR 15 -3.473 -7.358 0.901 91 HB THR 15 HB THR 15 -3.587 -8.908 2.673 92 HG1 THR 15 1HG THR 15 -0.994 -8.639 3.577 93 1HG2 THR 15 2HG2 THR 15 -2.390 -9.571 0.623 94 2HG2 THR 15 3HG2 THR 15 -0.848 -9.079 1.346 95 3HG2 THR 15 1HG2 THR 15 -1.765 -10.418 2.051 96 H MET 16 HN MET 16 -1.867 -5.404 3.445 97 HA MET 16 HA MET 16 -4.518 -4.456 4.382 98 1HB MET 16 2HB MET 16 -1.918 -4.822 5.631 99 2HB MET 16 3HB MET 16 -2.398 -3.153 5.757 100 1HG MET 16 2HG MET 16 -3.306 -4.277 7.663 101 2HG MET 16 3HG MET 16 -4.656 -3.912 6.584 102 1HE MET 16 1HE MET 16 -2.326 -6.564 8.069 103 2HE MET 16 2HE MET 16 -2.933 -8.101 7.425 104 3HE MET 16 3HE MET 16 -2.062 -6.979 6.358 105 H CYS 17 HN CYS 17 -2.855 -3.782 1.739 106 HA CYS 17 HA CYS 17 -2.669 -0.957 1.655 107 1HB CYS 17 2HB CYS 17 -1.877 -2.390 -0.100 108 2HB CYS 17 3HB CYS 17 -3.530 -3.005 -0.404 109 H GLY 18 HN GLY 18 -5.406 -3.093 1.973 110 1HA GLY 18 1HA GLY 18 -7.630 -1.565 1.349 111 2HA GLY 18 2HA GLY 18 -7.485 -2.679 2.716 112 OH TYR 19 OH TYR 19 -6.790 -1.561 10.178 113 H TYR 19 HN TYR 19 -5.268 -0.818 3.907 114 HA TYR 19 HA TYR 19 -6.991 0.867 5.479 115 1HB TYR 19 2HB TYR 19 -4.005 0.557 5.131 116 2HB TYR 19 3HB TYR 19 -4.615 2.045 5.829 117 HD1 TYR 19 HD2 TYR 19 -5.722 2.182 7.955 118 HD2 TYR 19 HD1 TYR 19 -4.274 -1.585 6.458 119 HE1 TYR 19 HE2 TYR 19 -6.533 1.051 9.994 120 HE2 TYR 19 HE1 TYR 19 -5.049 -2.698 8.541 121 HH TYR 19 HH TYR 19 -7.586 -1.010 10.252 122 H CYS 20 HN CYS 20 -5.079 1.369 2.533 123 HA CYS 20 HA CYS 20 -5.601 4.279 2.285 124 1HB CYS 20 2HB CYS 20 -4.631 2.222 0.324 125 2HB CYS 20 3HB CYS 20 -4.583 3.937 0.115 126 H GLN 21 HN GLN 21 -6.532 4.723 -0.153 127 HA GLN 21 HA GLN 21 -8.704 2.923 -0.807 128 1HB GLN 21 2HB GLN 21 -10.299 5.011 -0.621 129 2HB GLN 21 3HB GLN 21 -10.006 4.064 0.829 130 1HG GLN 21 2HG GLN 21 -8.289 6.498 0.179 131 2HG GLN 21 3HG GLN 21 -9.899 6.691 0.879 132 1HE2 GLN 21 2HE2 GLN 21 -7.223 6.371 3.619 133 2HE2 GLN 21 1HE2 GLN 21 -7.113 7.282 2.129 134 H GLY 22 HN GLY 22 -9.684 3.284 -2.792 135 1HA GLY 22 1HA GLY 22 -9.593 3.741 -4.985 136 2HA GLY 22 2HA GLY 22 -9.751 5.406 -4.462 137 HA PRO 23 HA PRO 23 -5.919 5.742 -6.885 138 1HB PRO 23 2HB PRO 23 -4.989 8.194 -5.993 139 2HB PRO 23 3HB PRO 23 -6.303 7.995 -7.172 140 1HG PRO 23 2HG PRO 23 -6.547 8.454 -4.191 141 2HG PRO 23 3HG PRO 23 -7.432 9.270 -5.496 142 1HD PRO 23 2HD PRO 23 -8.519 7.205 -4.109 143 2HD PRO 23 3HD PRO 23 -8.819 7.344 -5.870 144 H LEU 24 HN LEU 24 -5.933 6.579 -3.412 145 HA LEU 24 HA LEU 24 -3.239 5.915 -2.975 146 1HB LEU 24 2HB LEU 24 -5.602 6.478 -1.206 147 2HB LEU 24 3HB LEU 24 -4.114 5.822 -0.530 148 HG LEU 24 HG LEU 24 -4.170 8.316 -2.207 149 1HD1 LEU 24 2HD1 LEU 24 -5.359 8.500 -0.073 150 2HD1 LEU 24 3HD1 LEU 24 -3.922 7.858 0.777 151 3HD1 LEU 24 1HD1 LEU 24 -3.840 9.429 -0.068 152 1HD2 LEU 24 1HD2 LEU 24 -2.057 6.716 -0.714 153 2HD2 LEU 24 2HD2 LEU 24 -1.952 7.427 -2.347 154 3HD2 LEU 24 3HD2 LEU 24 -1.878 8.470 -0.926 155 OH TYR 25 OH TYR 25 -6.973 -4.310 -2.683 156 H TYR 25 HN TYR 25 -6.131 3.902 -3.129 157 HA TYR 25 HA TYR 25 -4.897 1.541 -1.866 158 1HB TYR 25 2HB TYR 25 -7.342 1.740 -2.085 159 2HB TYR 25 3HB TYR 25 -7.205 1.687 -3.840 160 HD1 TYR 25 HD2 TYR 25 -6.493 -0.416 -4.992 161 HD2 TYR 25 HD1 TYR 25 -7.066 -0.229 -0.717 162 HE1 TYR 25 HE2 TYR 25 -6.503 -2.886 -4.885 163 HE2 TYR 25 HE1 TYR 25 -7.144 -2.716 -0.638 164 HH TYR 25 HH TYR 25 -6.710 -4.806 -3.473 165 H MET 26 HN MET 26 -5.535 2.556 -5.323 166 HA MET 26 HA MET 26 -3.948 0.469 -6.391 167 1HB MET 26 2HB MET 26 -4.910 3.185 -7.380 168 2HB MET 26 3HB MET 26 -3.684 2.296 -8.259 169 1HG MET 26 2HG MET 26 -5.524 0.288 -7.807 170 2HG MET 26 3HG MET 26 -6.548 1.707 -8.025 171 1HE MET 26 2HE MET 26 -7.349 -0.233 -9.974 172 2HE MET 26 3HE MET 26 -6.307 -0.632 -11.367 173 3HE MET 26 1HE MET 26 -5.882 -1.216 -9.744 174 H THR 27 HN THR 27 -3.024 3.637 -5.092 175 HA THR 27 HA THR 27 -0.398 3.482 -6.156 176 HB THR 27 HB THR 27 -1.731 5.136 -4.044 177 HG1 THR 27 1HG THR 27 -2.050 5.615 -6.224 178 1HG2 THR 27 3HG2 THR 27 1.190 5.279 -4.833 179 2HG2 THR 27 1HG2 THR 27 0.311 6.560 -3.969 180 3HG2 THR 27 2HG2 THR 27 0.544 4.986 -3.204 181 H CYS 28 HN CYS 28 -1.703 2.779 -2.871 182 HA CYS 28 HA CYS 28 0.750 1.771 -1.903 183 1HB CYS 28 2HB CYS 28 -0.476 0.568 -0.215 184 2HB CYS 28 3HB CYS 28 -0.947 2.275 -0.365 185 H ILE 29 HN ILE 29 -1.702 0.223 -4.057 186 HA ILE 29 HA ILE 29 -0.542 -2.289 -3.680 187 HB ILE 29 HB ILE 29 -2.186 -1.183 -5.975 188 1HG1 ILE 29 2HG1 ILE 29 -3.485 -1.649 -3.962 189 2HG1 ILE 29 3HG1 ILE 29 -3.854 -2.778 -5.227 190 1HG2 ILE 29 3HG2 ILE 29 -0.881 -3.883 -5.651 191 2HG2 ILE 29 1HG2 ILE 29 -2.287 -3.609 -6.702 192 3HG2 ILE 29 2HG2 ILE 29 -0.754 -2.776 -7.021 193 1HD1 ILE 29 2HD1 ILE 29 -2.328 -4.486 -4.129 194 2HD1 ILE 29 3HD1 ILE 29 -2.095 -3.358 -2.788 195 3HD1 ILE 29 1HD1 ILE 29 -3.700 -3.990 -3.129 196 H GLY 30 HN GLY 30 -0.223 0.079 -6.236 197 1HA GLY 30 1HA GLY 30 1.756 -0.845 -7.850 198 2HA GLY 30 2HA GLY 30 1.575 0.871 -7.413 199 H ILE 31 HN ILE 31 2.210 0.704 -4.660 200 HA ILE 31 HA ILE 31 5.152 0.444 -4.778 201 HB ILE 31 HB ILE 31 3.060 1.429 -2.801 202 1HG1 ILE 31 2HG1 ILE 31 5.626 2.717 -3.859 203 2HG1 ILE 31 3HG1 ILE 31 4.119 2.735 -4.774 204 1HG2 ILE 31 2HG2 ILE 31 5.990 0.871 -2.175 205 2HG2 ILE 31 3HG2 ILE 31 4.982 1.977 -1.231 206 3HG2 ILE 31 1HG2 ILE 31 4.570 0.271 -1.290 207 1HD1 ILE 31 3HD1 ILE 31 2.961 3.826 -2.851 208 2HD1 ILE 31 1HD1 ILE 31 4.551 4.020 -2.064 209 3HD1 ILE 31 2HD1 ILE 31 4.228 4.788 -3.630 210 H THR 32 HN THR 32 2.683 -1.071 -2.698 211 HA THR 32 HA THR 32 4.529 -2.639 -1.343 212 HB THR 32 HB THR 32 2.528 -3.975 -0.620 213 HG1 THR 32 1HG THR 32 1.269 -2.320 -2.538 214 1HG2 THR 32 2HG2 THR 32 2.446 -0.897 -0.642 215 2HG2 THR 32 3HG2 THR 32 1.260 -1.884 0.254 216 3HG2 THR 32 1HG2 THR 32 2.951 -1.921 0.653 217 H THR 33 HN THR 33 2.648 -3.422 -4.240 218 HA THR 33 HA THR 33 3.604 -6.180 -4.313 219 HB THR 33 HB THR 33 2.093 -6.444 -6.145 220 HG1 THR 33 1HG THR 33 2.601 -4.107 -6.995 221 1HG2 THR 33 3HG2 THR 33 1.192 -6.361 -3.937 222 2HG2 THR 33 1HG2 THR 33 0.762 -4.649 -4.197 223 3HG2 THR 33 2HG2 THR 33 0.045 -5.923 -5.210 224 H ASP 34 HN ASP 34 5.152 -3.230 -4.983 225 HA ASP 34 HA ASP 34 6.269 -4.001 -7.543 226 1HB ASP 34 2HB ASP 34 6.107 -1.618 -6.460 227 2HB ASP 34 3HB ASP 34 7.583 -2.040 -5.624 228 HA PRO 35 HA PRO 35 9.551 -6.655 -5.760 229 1HB PRO 35 2HB PRO 35 11.380 -6.220 -7.884 230 2HB PRO 35 3HB PRO 35 10.246 -7.580 -7.699 231 1HG PRO 35 2HG PRO 35 9.975 -5.118 -9.360 232 2HG PRO 35 3HG PRO 35 9.335 -6.748 -9.699 233 1HD PRO 35 2HD PRO 35 7.813 -4.669 -8.846 234 2HD PRO 35 3HD PRO 35 7.379 -6.299 -8.344 235 H GLU 36 HN GLU 36 10.041 -3.374 -7.184 236 HA GLU 36 HA GLU 36 12.539 -3.019 -5.854 237 1HB GLU 36 2HB GLU 36 11.486 -2.041 -8.087 238 2HB GLU 36 3HB GLU 36 10.925 -0.740 -7.037 239 1HG GLU 36 2HG GLU 36 13.185 -0.197 -6.405 240 2HG GLU 36 3HG GLU 36 13.801 -1.722 -7.037 241 H CYS 37 HN CYS 37 9.824 -3.257 -4.291 242 HA CYS 37 HA CYS 37 9.312 -0.843 -2.921 243 1HB CYS 37 2HB CYS 37 7.785 -2.864 -3.109 244 2HB CYS 37 3HB CYS 37 8.794 -3.643 -1.870 245 H GLY 38 HN GLY 38 11.667 -0.322 -2.461 246 1HA GLY 38 1HA GLY 38 13.366 0.020 -0.879 247 2HA GLY 38 2HA GLY 38 12.348 -0.757 0.346 248 H LEU 39 HN LEU 39 13.737 -1.804 -2.773 249 HA LEU 39 HA LEU 39 14.427 -4.430 -1.830 250 1HB LEU 39 2HB LEU 39 13.910 -3.612 -4.216 251 2HB LEU 39 3HB LEU 39 15.564 -3.007 -4.266 252 HG LEU 39 HG LEU 39 16.345 -5.367 -3.883 253 1HD1 LEU 39 2HD1 LEU 39 13.424 -6.151 -4.310 254 2HD1 LEU 39 3HD1 LEU 39 14.811 -7.238 -4.264 255 3HD1 LEU 39 1HD1 LEU 39 14.314 -6.392 -2.803 256 1HD2 LEU 39 1HD2 LEU 39 16.014 -4.273 -6.154 257 2HD2 LEU 39 2HD2 LEU 39 15.950 -6.035 -6.161 258 3HD2 LEU 39 3HD2 LEU 39 14.448 -5.090 -6.257 259 HA PRO 40 HA PRO 40 18.260 -2.923 0.077 260 1HB PRO 40 2HB PRO 40 19.533 -5.312 0.587 261 2HB PRO 40 3HB PRO 40 18.162 -4.700 1.550 262 1HG PRO 40 2HG PRO 40 18.085 -6.721 -0.702 263 2HG PRO 40 3HG PRO 40 17.273 -6.815 0.888 264 1HD PRO 40 2HD PRO 40 15.998 -5.994 -1.379 265 2HD PRO 40 3HD PRO 40 15.605 -5.279 0.218 Start of MODEL 4 Raw file had 265 H/Q atoms Start of MODEL 4 1 1H ASP 1 3HN ASP 1 -5.948 -3.913 14.496 2 2H ASP 1 1HN ASP 1 -5.650 -5.094 13.419 3 3H ASP 1 2HN ASP 1 -5.258 -5.332 15.030 4 HA ASP 1 HA ASP 1 -3.473 -3.910 14.973 5 1HB ASP 1 2HB ASP 1 -3.555 -5.412 12.358 6 2HB ASP 1 3HB ASP 1 -2.125 -4.597 12.987 7 HA PRO 2 HA PRO 2 -5.199 -0.511 12.353 8 1HB PRO 2 2HB PRO 2 -4.518 1.585 13.922 9 2HB PRO 2 3HB PRO 2 -5.993 0.628 14.204 10 1HG PRO 2 2HG PRO 2 -3.340 0.420 15.633 11 2HG PRO 2 3HG PRO 2 -4.963 0.305 16.344 12 1HD PRO 2 2HD PRO 2 -3.434 -1.890 15.764 13 2HD PRO 2 3HD PRO 2 -5.205 -1.958 15.688 14 H MET 3 HN MET 3 -4.063 1.153 11.202 15 HA MET 3 HA MET 3 -1.369 1.940 11.611 16 1HB MET 3 2HB MET 3 -0.192 0.680 10.025 17 2HB MET 3 3HB MET 3 -1.154 -0.539 10.797 18 1HG MET 3 2HG MET 3 -2.940 -0.028 8.998 19 2HG MET 3 3HG MET 3 -1.604 0.679 8.100 20 1HE MET 3 3HE MET 3 0.729 -0.854 7.694 21 2HE MET 3 1HE MET 3 0.711 -1.523 9.342 22 3HE MET 3 2HE MET 3 0.762 -2.610 7.937 23 H THR 4 HN THR 4 -0.798 3.182 9.371 24 HA THR 4 HA THR 4 -3.324 4.417 8.386 25 HB THR 4 HB THR 4 -1.974 6.224 7.731 26 HG1 THR 4 1HG THR 4 0.168 6.337 8.126 27 1HG2 THR 4 2HG2 THR 4 -2.821 6.014 10.139 28 2HG2 THR 4 3HG2 THR 4 -1.179 5.546 10.606 29 3HG2 THR 4 1HG2 THR 4 -1.481 7.149 9.914 30 H CYS 5 HN CYS 5 -3.409 5.033 6.171 31 HA CYS 5 HA CYS 5 -2.911 3.134 4.211 32 1HB CYS 5 2HB CYS 5 -4.299 5.054 3.762 33 2HB CYS 5 3HB CYS 5 -2.988 6.183 4.112 34 H GLU 6 HN GLU 6 -0.798 5.788 5.357 35 HA GLU 6 HA GLU 6 1.440 5.264 3.622 36 1HB GLU 6 2HB GLU 6 1.538 7.253 4.887 37 2HB GLU 6 3HB GLU 6 1.199 6.386 6.396 38 1HG GLU 6 2HG GLU 6 3.524 5.365 6.178 39 2HG GLU 6 3HG GLU 6 3.806 6.490 4.850 40 H GLN 7 HN GLN 7 0.716 4.116 7.001 41 HA GLN 7 HA GLN 7 2.990 2.503 7.111 42 1HB GLN 7 2HB GLN 7 0.369 2.009 8.488 43 2HB GLN 7 3HB GLN 7 1.874 1.163 8.819 44 1HG GLN 7 2HG GLN 7 0.999 3.757 9.845 45 2HG GLN 7 3HG GLN 7 2.213 2.645 10.441 46 1HE2 GLN 7 2HE2 GLN 7 3.367 6.042 8.634 47 2HE2 GLN 7 1HE2 GLN 7 1.699 5.688 9.074 48 H ALA 8 HN ALA 8 -0.142 1.617 5.643 49 HA ALA 8 HA ALA 8 0.547 -1.072 5.045 50 1HB ALA 8 1HB ALA 8 -1.687 -0.086 4.649 51 2HB ALA 8 2HB ALA 8 -1.042 0.822 3.266 52 3HB ALA 8 3HB ALA 8 -1.049 -0.947 3.236 53 H MET 9 HN MET 9 1.306 1.946 3.232 54 HA MET 9 HA MET 9 2.737 0.620 1.160 55 1HB MET 9 2HB MET 9 3.319 3.472 2.092 56 2HB MET 9 3HB MET 9 3.571 2.764 0.500 57 1HG MET 9 2HG MET 9 1.132 2.674 0.200 58 2HG MET 9 3HG MET 9 0.948 3.577 1.707 59 1HE MET 9 3HE MET 9 -0.284 4.619 -1.048 60 2HE MET 9 1HE MET 9 -0.399 5.527 0.481 61 3HE MET 9 2HE MET 9 0.181 6.335 -0.992 62 H ALA 10 HN ALA 10 3.778 2.153 4.082 63 HA ALA 10 HA ALA 10 6.589 1.953 3.811 64 1HB ALA 10 2HB ALA 10 5.232 3.502 5.271 65 2HB ALA 10 3HB ALA 10 4.794 2.093 6.246 66 3HB ALA 10 1HB ALA 10 6.464 2.623 6.202 67 H SER 11 HN SER 11 4.125 -0.281 4.899 68 HA SER 11 HA SER 11 6.120 -2.234 5.933 69 1HB SER 11 2HB SER 11 3.089 -2.327 5.753 70 2HB SER 11 3HB SER 11 4.112 -3.632 6.370 71 HG SER 11 HG SER 11 4.889 -2.237 7.967 72 H CYS 12 HN CYS 12 4.424 -1.412 2.933 73 HA CYS 12 HA CYS 12 4.393 -2.319 0.986 74 1HB CYS 12 2HB CYS 12 6.859 -3.796 1.858 75 2HB CYS 12 3HB CYS 12 6.105 -4.092 0.289 76 H GLU 13 HN GLU 13 2.693 -3.083 3.022 77 HA GLU 13 HA GLU 13 2.110 -5.928 2.425 78 1HB GLU 13 2HB GLU 13 1.475 -4.134 4.779 79 2HB GLU 13 3HB GLU 13 0.341 -5.419 4.352 80 1HG GLU 13 2HG GLU 13 3.296 -6.008 4.703 81 2HG GLU 13 3HG GLU 13 2.117 -6.089 6.025 82 H HIS 14 HN HIS 14 1.413 -5.570 0.389 83 HA HIS 14 HA HIS 14 -0.717 -3.879 -0.432 84 1HB HIS 14 2HB HIS 14 -0.511 -4.939 -2.342 85 2HB HIS 14 3HB HIS 14 0.813 -5.835 -1.625 86 HD1 HIS 14 HD1 HIS 14 -3.085 -6.255 -1.817 87 HD2 HIS 14 HD2 HIS 14 0.540 -8.382 -1.834 88 HE1 HIS 14 HE1 HIS 14 -3.705 -8.714 -2.024 89 H THR 15 HN THR 15 -0.619 -6.825 1.592 90 HA THR 15 HA THR 15 -3.341 -7.519 1.207 91 HB THR 15 HB THR 15 -3.078 -9.039 2.976 92 HG1 THR 15 1HG THR 15 -0.593 -7.916 3.728 93 1HG2 THR 15 2HG2 THR 15 -1.786 -9.555 0.921 94 2HG2 THR 15 3HG2 THR 15 -0.337 -8.811 1.633 95 3HG2 THR 15 1HG2 THR 15 -1.052 -10.227 2.389 96 H MET 16 HN MET 16 -1.804 -5.003 3.193 97 HA MET 16 HA MET 16 -4.368 -4.348 4.492 98 1HB MET 16 2HB MET 16 -1.483 -4.289 5.198 99 2HB MET 16 3HB MET 16 -2.363 -2.854 5.616 100 1HG MET 16 2HG MET 16 -2.522 -4.302 7.483 101 2HG MET 16 3HG MET 16 -4.111 -4.383 6.717 102 1HE MET 16 2HE MET 16 -5.024 -6.252 5.466 103 2HE MET 16 3HE MET 16 -4.596 -7.923 5.840 104 3HE MET 16 1HE MET 16 -5.142 -6.820 7.139 105 H CYS 17 HN CYS 17 -3.446 -3.732 1.561 106 HA CYS 17 HA CYS 17 -3.104 -0.889 1.497 107 1HB CYS 17 2HB CYS 17 -3.750 -3.053 -0.447 108 2HB CYS 17 3HB CYS 17 -4.481 -1.522 -0.776 109 H GLY 18 HN GLY 18 -5.773 -2.871 2.446 110 1HA GLY 18 1HA GLY 18 -7.953 -1.185 1.803 111 2HA GLY 18 2HA GLY 18 -7.874 -2.336 3.140 112 OH TYR 19 OH TYR 19 -6.154 -2.061 10.493 113 H TYR 19 HN TYR 19 -5.361 -0.586 4.105 114 HA TYR 19 HA TYR 19 -6.893 1.371 5.673 115 1HB TYR 19 2HB TYR 19 -3.948 0.679 5.407 116 2HB TYR 19 3HB TYR 19 -4.521 2.080 6.302 117 HD1 TYR 19 HD2 TYR 19 -5.994 1.878 8.260 118 HD2 TYR 19 HD1 TYR 19 -4.286 -1.600 6.380 119 HE1 TYR 19 HE2 TYR 19 -6.600 0.501 10.237 120 HE2 TYR 19 HE1 TYR 19 -4.847 -2.953 8.381 121 HH TYR 19 HH TYR 19 -5.522 -2.764 10.703 122 H CYS 20 HN CYS 20 -5.434 1.293 2.545 123 HA CYS 20 HA CYS 20 -5.703 4.248 2.154 124 1HB CYS 20 2HB CYS 20 -4.666 2.104 0.250 125 2HB CYS 20 3HB CYS 20 -4.774 3.813 -0.024 126 H GLN 21 HN GLN 21 -6.852 4.445 -0.250 127 HA GLN 21 HA GLN 21 -8.854 2.507 -0.808 128 1HB GLN 21 2HB GLN 21 -10.837 3.951 -0.268 129 2HB GLN 21 3HB GLN 21 -9.980 3.418 1.167 130 1HG GLN 21 2HG GLN 21 -8.763 5.717 1.125 131 2HG GLN 21 3HG GLN 21 -9.958 6.187 -0.091 132 1HE2 GLN 21 2HE2 GLN 21 -11.010 5.793 3.888 133 2HE2 GLN 21 1HE2 GLN 21 -9.378 5.505 3.324 134 H GLY 22 HN GLY 22 -10.418 3.488 -2.568 135 1HA GLY 22 1HA GLY 22 -10.422 4.245 -4.739 136 2HA GLY 22 2HA GLY 22 -10.061 5.783 -3.950 137 HA PRO 23 HA PRO 23 -6.575 5.020 -6.848 138 1HB PRO 23 2HB PRO 23 -5.468 7.532 -6.913 139 2HB PRO 23 3HB PRO 23 -6.953 7.067 -7.795 140 1HG PRO 23 2HG PRO 23 -6.776 8.434 -5.107 141 2HG PRO 23 3HG PRO 23 -7.761 8.925 -6.515 142 1HD PRO 23 2HD PRO 23 -8.809 7.482 -4.479 143 2HD PRO 23 3HD PRO 23 -9.296 7.128 -6.165 144 H LEU 24 HN LEU 24 -6.396 6.394 -3.561 145 HA LEU 24 HA LEU 24 -3.639 5.980 -3.225 146 1HB LEU 24 2HB LEU 24 -5.935 6.273 -1.288 147 2HB LEU 24 3HB LEU 24 -4.353 5.723 -0.745 148 HG LEU 24 HG LEU 24 -4.819 8.351 -2.156 149 1HD1 LEU 24 2HD1 LEU 24 -5.738 8.152 0.160 150 2HD1 LEU 24 3HD1 LEU 24 -4.150 7.577 0.723 151 3HD1 LEU 24 1HD1 LEU 24 -4.320 9.230 0.097 152 1HD2 LEU 24 2HD2 LEU 24 -2.392 6.876 -1.053 153 2HD2 LEU 24 3HD2 LEU 24 -2.566 7.670 -2.636 154 3HD2 LEU 24 1HD2 LEU 24 -2.436 8.644 -1.174 155 OH TYR 25 OH TYR 25 -6.106 -4.242 -1.666 156 H TYR 25 HN TYR 25 -6.358 3.717 -3.227 157 HA TYR 25 HA TYR 25 -4.953 1.494 -1.915 158 1HB TYR 25 2HB TYR 25 -7.456 1.680 -2.310 159 2HB TYR 25 3HB TYR 25 -7.126 1.367 -4.012 160 HD1 TYR 25 HD2 TYR 25 -6.041 -0.862 -4.721 161 HD2 TYR 25 HD1 TYR 25 -7.527 -0.076 -0.742 162 HE1 TYR 25 HE2 TYR 25 -5.741 -3.243 -4.123 163 HE2 TYR 25 HE1 TYR 25 -7.315 -2.479 -0.200 164 HH TYR 25 HH TYR 25 -5.606 -4.742 -2.326 165 H MET 26 HN MET 26 -5.535 2.385 -5.406 166 HA MET 26 HA MET 26 -3.786 0.319 -6.306 167 1HB MET 26 2HB MET 26 -5.175 2.681 -7.536 168 2HB MET 26 3HB MET 26 -3.749 2.051 -8.369 169 1HG MET 26 2HG MET 26 -4.634 -0.227 -8.305 170 2HG MET 26 3HG MET 26 -6.069 0.328 -7.428 171 1HE MET 26 2HE MET 26 -7.303 -1.218 -9.071 172 2HE MET 26 3HE MET 26 -7.344 -1.000 -10.835 173 3HE MET 26 1HE MET 26 -5.855 -1.560 -10.030 174 H THR 27 HN THR 27 -3.160 3.595 -5.153 175 HA THR 27 HA THR 27 -0.519 3.694 -6.241 176 HB THR 27 HB THR 27 -1.984 5.166 -4.086 177 HG1 THR 27 1HG THR 27 -2.357 5.625 -6.304 178 1HG2 THR 27 3HG2 THR 27 0.877 5.649 -4.968 179 2HG2 THR 27 1HG2 THR 27 -0.090 6.793 -4.019 180 3HG2 THR 27 2HG2 THR 27 0.347 5.232 -3.326 181 H CYS 28 HN CYS 28 -1.746 2.905 -2.917 182 HA CYS 28 HA CYS 28 0.801 2.121 -1.893 183 1HB CYS 28 2HB CYS 28 -0.390 1.051 -0.118 184 2HB CYS 28 3HB CYS 28 -1.195 2.579 -0.555 185 H ILE 29 HN ILE 29 -1.579 0.422 -4.030 186 HA ILE 29 HA ILE 29 -0.387 -2.069 -3.624 187 HB ILE 29 HB ILE 29 -1.987 -1.027 -5.964 188 1HG1 ILE 29 2HG1 ILE 29 -3.237 -1.569 -3.853 189 2HG1 ILE 29 3HG1 ILE 29 -3.691 -2.552 -5.239 190 1HG2 ILE 29 3HG2 ILE 29 -0.623 -3.707 -5.651 191 2HG2 ILE 29 1HG2 ILE 29 -2.013 -3.431 -6.723 192 3HG2 ILE 29 2HG2 ILE 29 -0.502 -2.569 -7.006 193 1HD1 ILE 29 3HD1 ILE 29 -2.290 -4.416 -4.318 194 2HD1 ILE 29 1HD1 ILE 29 -1.874 -3.372 -2.941 195 3HD1 ILE 29 2HD1 ILE 29 -3.537 -3.865 -3.179 196 H GLY 30 HN GLY 30 0.008 0.272 -6.249 197 1HA GLY 30 1HA GLY 30 2.061 -0.704 -7.746 198 2HA GLY 30 2HA GLY 30 1.884 1.009 -7.324 199 H ILE 31 HN ILE 31 2.386 0.984 -4.634 200 HA ILE 31 HA ILE 31 5.290 0.798 -4.552 201 HB ILE 31 HB ILE 31 3.055 1.754 -2.747 202 1HG1 ILE 31 2HG1 ILE 31 5.656 3.100 -3.589 203 2HG1 ILE 31 3HG1 ILE 31 4.195 3.100 -4.598 204 1HG2 ILE 31 2HG2 ILE 31 5.831 1.045 -1.810 205 2HG2 ILE 31 3HG2 ILE 31 4.949 2.361 -1.068 206 3HG2 ILE 31 1HG2 ILE 31 4.272 0.731 -1.036 207 1HD1 ILE 31 3HD1 ILE 31 2.906 4.172 -2.778 208 2HD1 ILE 31 1HD1 ILE 31 4.399 4.332 -1.821 209 3HD1 ILE 31 2HD1 ILE 31 4.246 5.164 -3.367 210 H THR 32 HN THR 32 2.752 -0.867 -2.660 211 HA THR 32 HA THR 32 4.594 -2.412 -1.174 212 HB THR 32 HB THR 32 2.585 -3.885 -0.690 213 HG1 THR 32 1HG THR 32 1.293 -2.072 -2.433 214 1HG2 THR 32 3HG2 THR 32 2.953 -1.068 -0.090 215 2HG2 THR 32 1HG2 THR 32 1.213 -1.361 -0.225 216 3HG2 THR 32 2HG2 THR 32 2.155 -2.278 0.917 217 H THR 33 HN THR 33 2.696 -3.261 -4.019 218 HA THR 33 HA THR 33 3.963 -5.865 -4.246 219 HB THR 33 HB THR 33 2.429 -6.265 -6.012 220 HG1 THR 33 1HG THR 33 1.975 -3.466 -5.955 221 1HG2 THR 33 2HG2 THR 33 1.554 -6.271 -3.750 222 2HG2 THR 33 3HG2 THR 33 0.974 -4.604 -3.987 223 3HG2 THR 33 1HG2 THR 33 0.339 -5.924 -4.985 224 H ASP 34 HN ASP 34 5.308 -2.872 -4.777 225 HA ASP 34 HA ASP 34 6.523 -3.167 -7.333 226 1HB ASP 34 2HB ASP 34 6.488 -1.067 -5.869 227 2HB ASP 34 3HB ASP 34 7.660 -1.852 -4.819 228 HA PRO 35 HA PRO 35 9.197 -6.609 -5.919 229 1HB PRO 35 2HB PRO 35 10.964 -6.638 -8.053 230 2HB PRO 35 3HB PRO 35 9.367 -7.433 -8.051 231 1HG PRO 35 2HG PRO 35 10.090 -4.731 -9.170 232 2HG PRO 35 3HG PRO 35 9.095 -6.009 -9.939 233 1HD PRO 35 2HD PRO 35 8.014 -3.870 -8.708 234 2HD PRO 35 3HD PRO 35 7.220 -5.448 -8.540 235 H GLU 36 HN GLU 36 10.188 -3.296 -6.928 236 HA GLU 36 HA GLU 36 12.815 -3.540 -5.846 237 1HB GLU 36 2HB GLU 36 12.115 -2.123 -7.799 238 2HB GLU 36 3HB GLU 36 11.137 -1.128 -6.708 239 1HG GLU 36 2HG GLU 36 13.083 -0.355 -5.543 240 2HG GLU 36 3HG GLU 36 14.105 -1.502 -6.443 241 H CYS 37 HN CYS 37 9.919 -3.366 -4.298 242 HA CYS 37 HA CYS 37 10.268 -1.370 -2.344 243 1HB CYS 37 2HB CYS 37 8.157 -2.416 -2.384 244 2HB CYS 37 3HB CYS 37 8.820 -4.018 -2.053 245 H GLY 38 HN GLY 38 12.146 -1.087 -1.460 246 1HA GLY 38 1HA GLY 38 13.990 -1.370 -0.114 247 2HA GLY 38 2HA GLY 38 12.967 -2.472 0.816 248 H LEU 39 HN LEU 39 13.964 -2.834 -2.585 249 HA LEU 39 HA LEU 39 15.174 -5.426 -1.966 250 1HB LEU 39 2HB LEU 39 13.384 -5.029 -3.685 251 2HB LEU 39 3HB LEU 39 14.630 -4.305 -4.702 252 HG LEU 39 HG LEU 39 14.022 -6.670 -5.122 253 1HD1 LEU 39 1HD1 LEU 39 16.136 -5.792 -5.961 254 2HD1 LEU 39 2HD1 LEU 39 16.950 -6.349 -4.491 255 3HD1 LEU 39 3HD1 LEU 39 16.224 -7.523 -5.592 256 1HD2 LEU 39 1HD2 LEU 39 13.732 -7.403 -2.779 257 2HD2 LEU 39 2HD2 LEU 39 14.644 -8.509 -3.821 258 3HD2 LEU 39 3HD2 LEU 39 15.498 -7.509 -2.646 259 HA PRO 40 HA PRO 40 19.046 -3.129 -2.819 260 1HB PRO 40 2HB PRO 40 20.787 -4.651 -1.528 261 2HB PRO 40 3HB PRO 40 19.439 -3.887 -0.645 262 1HG PRO 40 2HG PRO 40 19.675 -6.753 -1.520 263 2HG PRO 40 3HG PRO 40 19.001 -6.091 0.009 264 1HD PRO 40 2HD PRO 40 17.587 -6.791 -2.373 265 2HD PRO 40 3HD PRO 40 16.908 -5.923 -0.997 Start of MODEL 5 Raw file had 265 H/Q atoms Start of MODEL 5 1 1H ASP 1 3HN ASP 1 -9.672 2.732 13.466 2 2H ASP 1 1HN ASP 1 -9.746 3.897 12.293 3 3H ASP 1 2HN ASP 1 -11.004 2.829 12.508 4 HA ASP 1 HA ASP 1 -9.805 1.013 11.775 5 1HB ASP 1 2HB ASP 1 -10.813 2.435 10.040 6 2HB ASP 1 3HB ASP 1 -9.300 3.365 9.926 7 HA PRO 2 HA PRO 2 -5.827 1.842 13.602 8 1HB PRO 2 2HB PRO 2 -4.749 -0.667 13.715 9 2HB PRO 2 3HB PRO 2 -6.121 -0.136 14.738 10 1HG PRO 2 2HG PRO 2 -6.262 -1.684 12.139 11 2HG PRO 2 3HG PRO 2 -7.090 -2.081 13.674 12 1HD PRO 2 2HD PRO 2 -8.334 -0.742 11.672 13 2HD PRO 2 3HD PRO 2 -8.650 -0.289 13.375 14 H MET 3 HN MET 3 -3.512 1.830 13.096 15 HA MET 3 HA MET 3 -1.757 2.158 11.616 16 1HB MET 3 2HB MET 3 -2.243 -0.336 11.507 17 2HB MET 3 3HB MET 3 -3.041 -0.021 9.972 18 1HG MET 3 2HG MET 3 -1.017 0.486 8.910 19 2HG MET 3 3HG MET 3 -0.161 0.732 10.460 20 1HE MET 3 3HE MET 3 0.657 -1.218 7.801 21 2HE MET 3 1HE MET 3 1.832 -1.060 9.140 22 3HE MET 3 2HE MET 3 1.293 -2.659 8.619 23 H THR 4 HN THR 4 -1.456 2.550 9.034 24 HA THR 4 HA THR 4 -3.617 4.372 8.125 25 HB THR 4 HB THR 4 -1.937 6.089 7.889 26 HG1 THR 4 1HG THR 4 0.196 5.496 8.868 27 1HG2 THR 4 2HG2 THR 4 -2.933 5.783 10.201 28 2HG2 THR 4 3HG2 THR 4 -1.468 4.874 10.647 29 3HG2 THR 4 1HG2 THR 4 -1.338 6.571 10.169 30 H CYS 5 HN CYS 5 -3.434 5.016 5.982 31 HA CYS 5 HA CYS 5 -2.820 3.094 4.047 32 1HB CYS 5 2HB CYS 5 -4.207 5.002 3.531 33 2HB CYS 5 3HB CYS 5 -2.935 6.157 3.916 34 H GLU 6 HN GLU 6 -0.882 5.815 5.329 35 HA GLU 6 HA GLU 6 1.474 5.406 3.844 36 1HB GLU 6 2HB GLU 6 1.116 7.277 5.453 37 2HB GLU 6 3HB GLU 6 1.308 6.166 6.804 38 1HG GLU 6 2HG GLU 6 3.599 5.605 5.993 39 2HG GLU 6 3HG GLU 6 3.393 6.692 4.631 40 H GLN 7 HN GLN 7 0.593 4.018 7.062 41 HA GLN 7 HA GLN 7 2.949 2.513 7.245 42 1HB GLN 7 2HB GLN 7 0.346 2.427 8.729 43 2HB GLN 7 3HB GLN 7 1.495 1.098 8.862 44 1HG GLN 7 2HG GLN 7 1.748 2.776 10.611 45 2HG GLN 7 3HG GLN 7 3.218 2.451 9.682 46 1HE2 GLN 7 2HE2 GLN 7 3.432 5.813 8.334 47 2HE2 GLN 7 1HE2 GLN 7 3.922 4.154 8.072 48 H ALA 8 HN ALA 8 -0.172 1.495 5.776 49 HA ALA 8 HA ALA 8 0.552 -1.185 5.156 50 1HB ALA 8 3HB ALA 8 -1.007 0.840 3.477 51 2HB ALA 8 1HB ALA 8 -0.847 -0.884 3.100 52 3HB ALA 8 2HB ALA 8 -1.670 -0.381 4.571 53 H MET 9 HN MET 9 1.166 1.771 3.269 54 HA MET 9 HA MET 9 2.552 0.489 1.141 55 1HB MET 9 2HB MET 9 1.277 2.617 1.110 56 2HB MET 9 3HB MET 9 2.515 3.354 2.152 57 1HG MET 9 2HG MET 9 4.178 3.039 0.310 58 2HG MET 9 3HG MET 9 2.847 2.510 -0.732 59 1HE MET 9 1HE MET 9 0.669 4.210 -1.174 60 2HE MET 9 2HE MET 9 0.548 4.710 0.528 61 3HE MET 9 3HE MET 9 0.706 5.930 -0.750 62 H ALA 10 HN ALA 10 3.585 2.165 3.987 63 HA ALA 10 HA ALA 10 6.362 2.305 3.505 64 1HB ALA 10 3HB ALA 10 4.693 2.400 6.019 65 2HB ALA 10 1HB ALA 10 6.408 2.827 5.957 66 3HB ALA 10 2HB ALA 10 5.200 3.774 5.045 67 H SER 11 HN SER 11 4.151 -0.116 4.849 68 HA SER 11 HA SER 11 6.354 -1.925 5.628 69 1HB SER 11 2HB SER 11 3.383 -2.538 5.486 70 2HB SER 11 3HB SER 11 4.672 -3.456 6.297 71 HG SER 11 HG SER 11 3.897 -2.304 7.909 72 H CYS 12 HN CYS 12 4.518 -1.224 2.666 73 HA CYS 12 HA CYS 12 4.487 -2.235 0.728 74 1HB CYS 12 2HB CYS 12 6.444 -2.791 -0.051 75 2HB CYS 12 3HB CYS 12 7.072 -3.125 1.540 76 H GLU 13 HN GLU 13 2.931 -3.038 3.123 77 HA GLU 13 HA GLU 13 2.372 -5.940 2.695 78 1HB GLU 13 2HB GLU 13 1.285 -3.915 4.680 79 2HB GLU 13 3HB GLU 13 0.788 -5.615 4.572 80 1HG GLU 13 2HG GLU 13 3.724 -4.964 4.939 81 2HG GLU 13 3HG GLU 13 2.604 -4.930 6.315 82 H HIS 14 HN HIS 14 1.686 -5.635 0.485 83 HA HIS 14 HA HIS 14 -0.491 -4.030 -0.354 84 1HB HIS 14 2HB HIS 14 -0.340 -5.051 -2.243 85 2HB HIS 14 3HB HIS 14 1.009 -5.977 -1.589 86 HD1 HIS 14 HD1 HIS 14 -2.926 -6.369 -1.674 87 HD2 HIS 14 HD2 HIS 14 0.687 -8.516 -1.831 88 HE1 HIS 14 HE1 HIS 14 -3.550 -8.810 -1.860 89 H THR 15 HN THR 15 -0.476 -7.119 1.498 90 HA THR 15 HA THR 15 -3.264 -7.461 1.176 91 HB THR 15 HB THR 15 -2.806 -9.090 3.152 92 HG1 THR 15 1HG THR 15 -0.906 -8.544 4.087 93 1HG2 THR 15 1HG2 THR 15 -2.754 -9.645 0.709 94 2HG2 THR 15 2HG2 THR 15 -1.033 -9.208 0.671 95 3HG2 THR 15 3HG2 THR 15 -1.578 -10.576 1.658 96 H MET 16 HN MET 16 -1.577 -5.119 3.107 97 HA MET 16 HA MET 16 -3.990 -4.639 4.747 98 1HB MET 16 2HB MET 16 -1.076 -4.539 5.208 99 2HB MET 16 3HB MET 16 -1.874 -3.044 5.629 100 1HG MET 16 2HG MET 16 -1.889 -4.549 7.519 101 2HG MET 16 3HG MET 16 -3.552 -4.346 6.935 102 1HE MET 16 1HE MET 16 -3.985 -6.324 8.598 103 2HE MET 16 2HE MET 16 -3.418 -8.002 8.354 104 3HE MET 16 3HE MET 16 -2.285 -6.738 8.909 105 H CYS 17 HN CYS 17 -2.865 -3.732 1.770 106 HA CYS 17 HA CYS 17 -2.799 -0.937 1.790 107 1HB CYS 17 2HB CYS 17 -3.303 -3.075 -0.227 108 2HB CYS 17 3HB CYS 17 -4.092 -1.600 -0.549 109 H GLY 18 HN GLY 18 -5.457 -2.924 2.744 110 1HA GLY 18 1HA GLY 18 -7.655 -1.440 1.742 111 2HA GLY 18 2HA GLY 18 -7.581 -2.421 3.211 112 OH TYR 19 OH TYR 19 -4.011 -2.853 9.626 113 H TYR 19 HN TYR 19 -5.196 -0.595 4.195 114 HA TYR 19 HA TYR 19 -6.825 1.305 5.612 115 1HB TYR 19 2HB TYR 19 -3.830 1.242 5.104 116 2HB TYR 19 3HB TYR 19 -4.662 2.252 6.288 117 HD1 TYR 19 HD2 TYR 19 -6.521 0.345 7.634 118 HD2 TYR 19 HD1 TYR 19 -2.380 -0.019 6.514 119 HE1 TYR 19 HE2 TYR 19 -6.222 -1.491 9.242 120 HE2 TYR 19 HE1 TYR 19 -2.192 -2.060 7.873 121 HH TYR 19 HH TYR 19 -3.118 -2.866 10.000 122 H CYS 20 HN CYS 20 -5.142 1.335 2.524 123 HA CYS 20 HA CYS 20 -5.512 4.238 2.011 124 1HB CYS 20 2HB CYS 20 -4.423 2.020 0.244 125 2HB CYS 20 3HB CYS 20 -4.491 3.726 -0.086 126 H GLN 21 HN GLN 21 -6.791 4.877 0.152 127 HA GLN 21 HA GLN 21 -8.792 2.869 -0.681 128 1HB GLN 21 2HB GLN 21 -9.522 5.787 -0.135 129 2HB GLN 21 3HB GLN 21 -10.611 4.414 -0.190 130 1HG GLN 21 2HG GLN 21 -8.644 5.108 2.059 131 2HG GLN 21 3HG GLN 21 -10.384 5.373 2.061 132 1HE2 GLN 21 2HE2 GLN 21 -9.165 1.893 3.483 133 2HE2 GLN 21 1HE2 GLN 21 -8.345 3.429 3.589 134 H GLY 22 HN GLY 22 -9.840 3.228 -2.689 135 1HA GLY 22 1HA GLY 22 -9.987 3.909 -4.835 136 2HA GLY 22 2HA GLY 22 -9.961 5.522 -4.155 137 HA PRO 23 HA PRO 23 -6.333 5.741 -6.832 138 1HB PRO 23 2HB PRO 23 -5.251 8.121 -6.017 139 2HB PRO 23 3HB PRO 23 -6.716 8.014 -7.029 140 1HG PRO 23 2HG PRO 23 -6.572 8.394 -4.020 141 2HG PRO 23 3HG PRO 23 -7.557 9.301 -5.188 142 1HD PRO 23 2HD PRO 23 -8.597 7.236 -3.779 143 2HD PRO 23 3HD PRO 23 -9.041 7.481 -5.501 144 H LEU 24 HN LEU 24 -6.062 6.531 -3.355 145 HA LEU 24 HA LEU 24 -3.320 5.820 -3.167 146 1HB LEU 24 2HB LEU 24 -5.535 6.378 -1.177 147 2HB LEU 24 3HB LEU 24 -3.996 5.703 -0.638 148 HG LEU 24 HG LEU 24 -4.218 8.272 -2.212 149 1HD1 LEU 24 2HD1 LEU 24 -3.644 7.662 0.708 150 2HD1 LEU 24 3HD1 LEU 24 -3.565 9.262 -0.064 151 3HD1 LEU 24 1HD1 LEU 24 -5.127 8.411 0.057 152 1HD2 LEU 24 1HD2 LEU 24 -1.923 6.641 -1.055 153 2HD2 LEU 24 2HD2 LEU 24 -2.034 7.401 -2.665 154 3HD2 LEU 24 3HD2 LEU 24 -1.801 8.400 -1.240 155 OH TYR 25 OH TYR 25 -6.832 -4.319 -3.193 156 H TYR 25 HN TYR 25 -6.264 3.891 -2.890 157 HA TYR 25 HA TYR 25 -4.986 1.516 -1.799 158 1HB TYR 25 2HB TYR 25 -7.386 1.642 -1.962 159 2HB TYR 25 3HB TYR 25 -7.314 1.756 -3.714 160 HD1 TYR 25 HD2 TYR 25 -6.682 -0.470 -0.796 161 HD2 TYR 25 HD1 TYR 25 -6.893 -0.204 -5.089 162 HE1 TYR 25 HE2 TYR 25 -6.526 -2.938 -0.960 163 HE2 TYR 25 HE1 TYR 25 -6.749 -2.655 -5.257 164 HH TYR 25 HH TYR 25 -6.851 -4.624 -4.115 165 H MET 26 HN MET 26 -5.550 2.672 -5.195 166 HA MET 26 HA MET 26 -4.032 0.519 -6.283 167 1HB MET 26 2HB MET 26 -5.210 3.086 -7.280 168 2HB MET 26 3HB MET 26 -3.980 2.312 -8.272 169 1HG MET 26 2HG MET 26 -6.137 0.520 -7.203 170 2HG MET 26 3HG MET 26 -6.603 1.680 -8.423 171 1HE MET 26 1HE MET 26 -4.167 -1.352 -7.658 172 2HE MET 26 2HE MET 26 -3.402 -1.577 -9.239 173 3HE MET 26 3HE MET 26 -3.037 -0.125 -8.305 174 H THR 27 HN THR 27 -3.033 3.778 -5.224 175 HA THR 27 HA THR 27 -0.427 3.464 -6.320 176 HB THR 27 HB THR 27 -1.707 5.429 -4.475 177 HG1 THR 27 1HG THR 27 -0.002 6.056 -6.579 178 1HG2 THR 27 1HG2 THR 27 1.303 5.267 -4.762 179 2HG2 THR 27 2HG2 THR 27 0.406 6.719 -4.291 180 3HG2 THR 27 3HG2 THR 27 0.333 5.276 -3.282 181 H CYS 28 HN CYS 28 -1.594 2.996 -2.954 182 HA CYS 28 HA CYS 28 0.894 2.083 -1.985 183 1HB CYS 28 2HB CYS 28 -0.306 1.323 -0.105 184 2HB CYS 28 3HB CYS 28 -1.219 2.695 -0.783 185 H ILE 29 HN ILE 29 -1.683 0.398 -3.923 186 HA ILE 29 HA ILE 29 -0.510 -2.104 -3.548 187 HB ILE 29 HB ILE 29 -2.295 -1.068 -5.731 188 1HG1 ILE 29 2HG1 ILE 29 -3.322 -1.603 -3.506 189 2HG1 ILE 29 3HG1 ILE 29 -3.895 -2.621 -4.821 190 1HG2 ILE 29 3HG2 ILE 29 -0.868 -3.736 -5.557 191 2HG2 ILE 29 1HG2 ILE 29 -2.373 -3.514 -6.467 192 3HG2 ILE 29 2HG2 ILE 29 -0.916 -2.618 -6.921 193 1HD1 ILE 29 2HD1 ILE 29 -2.284 -4.410 -4.002 194 2HD1 ILE 29 3HD1 ILE 29 -1.915 -3.365 -2.623 195 3HD1 ILE 29 1HD1 ILE 29 -3.563 -3.950 -2.863 196 H GLY 30 HN GLY 30 -0.246 0.188 -6.229 197 1HA GLY 30 1HA GLY 30 1.696 -1.065 -7.723 198 2HA GLY 30 2HA GLY 30 1.428 0.689 -7.684 199 H ILE 31 HN ILE 31 2.238 0.592 -4.688 200 HA ILE 31 HA ILE 31 5.202 0.423 -5.037 201 HB ILE 31 HB ILE 31 3.270 1.611 -3.011 202 1HG1 ILE 31 2HG1 ILE 31 5.860 2.776 -4.127 203 2HG1 ILE 31 3HG1 ILE 31 4.379 2.761 -5.097 204 1HG2 ILE 31 2HG2 ILE 31 6.175 0.883 -2.479 205 2HG2 ILE 31 3HG2 ILE 31 5.293 2.113 -1.552 206 3HG2 ILE 31 1HG2 ILE 31 4.753 0.442 -1.510 207 1HD1 ILE 31 2HD1 ILE 31 3.167 3.992 -3.323 208 2HD1 ILE 31 3HD1 ILE 31 4.695 4.142 -2.415 209 3HD1 ILE 31 1HD1 ILE 31 4.531 4.892 -4.009 210 H THR 32 HN THR 32 2.777 -0.899 -2.791 211 HA THR 32 HA THR 32 4.550 -2.544 -1.422 212 HB THR 32 HB THR 32 2.456 -3.878 -0.818 213 HG1 THR 32 1HG THR 32 1.294 -2.111 -2.669 214 1HG2 THR 32 1HG2 THR 32 2.978 -1.021 -0.416 215 2HG2 THR 32 2HG2 THR 32 1.234 -1.347 -0.364 216 3HG2 THR 32 3HG2 THR 32 2.294 -2.190 0.734 217 H THR 33 HN THR 33 2.656 -3.328 -4.284 218 HA THR 33 HA THR 33 3.626 -6.085 -4.331 219 HB THR 33 HB THR 33 2.107 -6.350 -6.173 220 HG1 THR 33 1HG THR 33 1.753 -3.534 -6.014 221 1HG2 THR 33 3HG2 THR 33 1.214 -6.352 -3.912 222 2HG2 THR 33 1HG2 THR 33 0.789 -4.629 -4.101 223 3HG2 THR 33 2HG2 THR 33 0.046 -5.858 -5.145 224 H ASP 34 HN ASP 34 5.305 -3.254 -4.937 225 HA ASP 34 HA ASP 34 6.194 -3.998 -7.647 226 1HB ASP 34 2HB ASP 34 5.712 -1.673 -7.052 227 2HB ASP 34 3HB ASP 34 7.066 -1.661 -5.916 228 HA PRO 35 HA PRO 35 9.830 -6.005 -5.975 229 1HB PRO 35 2HB PRO 35 11.620 -5.684 -8.074 230 2HB PRO 35 3HB PRO 35 10.323 -6.910 -7.992 231 1HG PRO 35 2HG PRO 35 10.254 -4.181 -9.297 232 2HG PRO 35 3HG PRO 35 9.741 -5.713 -10.045 233 1HD PRO 35 2HD PRO 35 7.949 -4.066 -9.025 234 2HD PRO 35 3HD PRO 35 7.757 -5.771 -8.602 235 H GLU 36 HN GLU 36 9.673 -2.537 -6.381 236 HA GLU 36 HA GLU 36 12.272 -2.157 -5.241 237 1HB GLU 36 2HB GLU 36 10.818 -0.440 -6.553 238 2HB GLU 36 3HB GLU 36 9.862 -0.290 -5.066 239 1HG GLU 36 2HG GLU 36 11.972 0.321 -3.876 240 2HG GLU 36 3HG GLU 36 12.848 0.129 -5.419 241 H CYS 37 HN CYS 37 9.446 -3.353 -4.038 242 HA CYS 37 HA CYS 37 9.685 -2.622 -1.279 243 1HB CYS 37 2HB CYS 37 7.620 -3.552 -1.961 244 2HB CYS 37 3HB CYS 37 8.345 -5.050 -2.489 245 H GLY 38 HN GLY 38 11.472 -2.871 -0.297 246 1HA GLY 38 1HA GLY 38 13.002 -3.958 1.062 247 2HA GLY 38 2HA GLY 38 12.021 -5.399 0.784 248 H LEU 39 HN LEU 39 13.919 -3.549 -1.634 249 HA LEU 39 HA LEU 39 14.829 -6.070 -2.695 250 1HB LEU 39 2HB LEU 39 13.996 -3.913 -3.870 251 2HB LEU 39 3HB LEU 39 15.664 -3.363 -3.729 252 HG LEU 39 HG LEU 39 14.832 -4.407 -5.868 253 1HD1 LEU 39 2HD1 LEU 39 17.136 -3.960 -5.577 254 2HD1 LEU 39 3HD1 LEU 39 17.397 -5.485 -4.729 255 3HD1 LEU 39 1HD1 LEU 39 16.938 -5.493 -6.440 256 1HD2 LEU 39 1HD2 LEU 39 13.618 -6.325 -4.900 257 2HD2 LEU 39 2HD2 LEU 39 14.669 -6.689 -6.275 258 3HD2 LEU 39 3HD2 LEU 39 15.165 -7.139 -4.645 259 HA PRO 40 HA PRO 40 18.655 -5.672 -0.334 260 1HB PRO 40 2HB PRO 40 20.006 -7.879 -1.095 261 2HB PRO 40 3HB PRO 40 18.515 -7.953 -0.121 262 1HG PRO 40 2HG PRO 40 18.841 -8.465 -3.065 263 2HG PRO 40 3HG PRO 40 17.805 -9.331 -1.898 264 1HD PRO 40 2HD PRO 40 17.056 -7.286 -3.648 265 2HD PRO 40 3HD PRO 40 16.071 -7.767 -2.263 Start of MODEL 6 Raw file had 265 H/Q atoms Start of MODEL 6 1 1H ASP 1 1HN ASP 1 -8.916 2.512 10.706 2 2H ASP 1 2HN ASP 1 -9.354 1.729 9.335 3 3H ASP 1 3HN ASP 1 -10.413 1.800 10.615 4 HA ASP 1 HA ASP 1 -9.545 0.035 11.596 5 1HB ASP 1 2HB ASP 1 -7.959 0.002 8.988 6 2HB ASP 1 3HB ASP 1 -7.875 -1.311 10.123 7 HA PRO 2 HA PRO 2 -5.540 0.997 13.597 8 1HB PRO 2 2HB PRO 2 -4.124 -1.389 13.316 9 2HB PRO 2 3HB PRO 2 -5.314 -1.081 14.610 10 1HG PRO 2 2HG PRO 2 -5.771 -2.423 11.910 11 2HG PRO 2 3HG PRO 2 -6.205 -3.076 13.515 12 1HD PRO 2 2HD PRO 2 -8.102 -1.849 12.132 13 2HD PRO 2 3HD PRO 2 -7.867 -1.338 13.806 14 H MET 3 HN MET 3 -3.408 1.421 12.882 15 HA MET 3 HA MET 3 -1.695 1.856 11.444 16 1HB MET 3 2HB MET 3 -1.743 -0.570 11.501 17 2HB MET 3 3HB MET 3 -2.766 -0.609 10.067 18 1HG MET 3 2HG MET 3 -1.013 0.327 8.713 19 2HG MET 3 3HG MET 3 0.022 0.516 10.151 20 1HE MET 3 3HE MET 3 0.000 -1.344 7.164 21 2HE MET 3 1HE MET 3 1.582 -1.111 7.970 22 3HE MET 3 2HE MET 3 0.987 -2.744 7.622 23 H THR 4 HN THR 4 -1.097 3.030 9.669 24 HA THR 4 HA THR 4 -3.390 4.333 8.432 25 HB THR 4 HB THR 4 -1.706 6.013 7.777 26 HG1 THR 4 1HG THR 4 0.397 5.714 8.648 27 1HG2 THR 4 3HG2 THR 4 -1.530 5.190 10.718 28 2HG2 THR 4 1HG2 THR 4 -1.083 6.770 10.057 29 3HG2 THR 4 2HG2 THR 4 -2.766 6.239 10.005 30 H CYS 5 HN CYS 5 -3.377 4.958 6.260 31 HA CYS 5 HA CYS 5 -2.922 3.115 4.178 32 1HB CYS 5 2HB CYS 5 -4.300 5.052 3.822 33 2HB CYS 5 3HB CYS 5 -3.016 6.164 4.303 34 H GLU 6 HN GLU 6 -0.856 5.758 5.446 35 HA GLU 6 HA GLU 6 1.342 5.347 3.691 36 1HB GLU 6 2HB GLU 6 1.172 7.303 5.103 37 2HB GLU 6 3HB GLU 6 1.292 6.325 6.574 38 1HG GLU 6 2HG GLU 6 3.627 5.801 5.998 39 2HG GLU 6 3HG GLU 6 3.432 6.537 4.410 40 H GLN 7 HN GLN 7 0.698 4.039 7.018 41 HA GLN 7 HA GLN 7 3.009 2.427 7.107 42 1HB GLN 7 2HB GLN 7 0.376 2.341 8.567 43 2HB GLN 7 3HB GLN 7 1.513 0.993 8.631 44 1HG GLN 7 2HG GLN 7 1.759 2.532 10.476 45 2HG GLN 7 3HG GLN 7 3.233 2.192 9.560 46 1HE2 GLN 7 2HE2 GLN 7 3.568 5.649 8.370 47 2HE2 GLN 7 1HE2 GLN 7 3.853 4.014 7.856 48 H ALA 8 HN ALA 8 -0.194 1.547 5.685 49 HA ALA 8 HA ALA 8 0.552 -1.108 4.995 50 1HB ALA 8 1HB ALA 8 -1.719 -0.282 4.710 51 2HB ALA 8 2HB ALA 8 -1.200 0.749 3.359 52 3HB ALA 8 3HB ALA 8 -1.063 -1.025 3.250 53 H MET 9 HN MET 9 1.153 1.955 3.162 54 HA MET 9 HA MET 9 2.570 0.667 1.047 55 1HB MET 9 2HB MET 9 3.133 3.463 2.168 56 2HB MET 9 3HB MET 9 3.572 2.860 0.580 57 1HG MET 9 2HG MET 9 1.438 3.089 -0.225 58 2HG MET 9 3HG MET 9 0.664 3.148 1.369 59 1HE MET 9 1HE MET 9 -0.729 5.155 0.175 60 2HE MET 9 2HE MET 9 0.048 6.645 -0.416 61 3HE MET 9 3HE MET 9 0.291 5.100 -1.271 62 H ALA 10 HN ALA 10 3.780 2.388 3.789 63 HA ALA 10 HA ALA 10 6.522 2.105 3.427 64 1HB ALA 10 3HB ALA 10 5.259 3.774 4.797 65 2HB ALA 10 1HB ALA 10 4.801 2.478 5.908 66 3HB ALA 10 2HB ALA 10 6.506 2.942 5.777 67 H SER 11 HN SER 11 4.202 -0.072 4.724 68 HA SER 11 HA SER 11 6.220 -1.811 6.091 69 1HB SER 11 2HB SER 11 4.362 -3.274 6.642 70 2HB SER 11 3HB SER 11 4.008 -1.608 7.130 71 HG SER 11 HG SER 11 2.742 -1.388 5.271 72 H CYS 12 HN CYS 12 4.707 -1.438 2.970 73 HA CYS 12 HA CYS 12 4.958 -2.490 1.072 74 1HB CYS 12 2HB CYS 12 7.316 -3.266 1.834 75 2HB CYS 12 3HB CYS 12 6.521 -4.842 2.078 76 H GLU 13 HN GLU 13 2.933 -3.075 3.318 77 HA GLU 13 HA GLU 13 2.360 -5.944 2.840 78 1HB GLU 13 2HB GLU 13 2.574 -5.056 5.138 79 2HB GLU 13 3HB GLU 13 1.081 -4.132 4.910 80 1HG GLU 13 2HG GLU 13 -0.220 -6.141 4.731 81 2HG GLU 13 3HG GLU 13 1.171 -7.127 4.351 82 H HIS 14 HN HIS 14 1.713 -5.606 0.679 83 HA HIS 14 HA HIS 14 -0.391 -3.980 -0.252 84 1HB HIS 14 2HB HIS 14 -0.130 -4.983 -2.149 85 2HB HIS 14 3HB HIS 14 1.210 -5.873 -1.433 86 HD1 HIS 14 HD1 HIS 14 -2.652 -6.284 -1.797 87 HD2 HIS 14 HD2 HIS 14 0.926 -8.477 -1.754 88 HE1 HIS 14 HE1 HIS 14 -3.287 -8.697 -2.280 89 H THR 15 HN THR 15 -0.635 -6.966 1.724 90 HA THR 15 HA THR 15 -3.308 -7.441 0.836 91 HB THR 15 HB THR 15 -3.316 -9.013 2.784 92 HG1 THR 15 1HG THR 15 -1.490 -9.086 4.053 93 1HG2 THR 15 2HG2 THR 15 -2.439 -9.676 0.551 94 2HG2 THR 15 3HG2 THR 15 -0.820 -9.118 1.012 95 3HG2 THR 15 1HG2 THR 15 -1.557 -10.481 1.864 96 H MET 16 HN MET 16 -1.868 -5.411 3.431 97 HA MET 16 HA MET 16 -4.499 -4.583 4.429 98 1HB MET 16 2HB MET 16 -1.655 -4.591 5.308 99 2HB MET 16 3HB MET 16 -2.612 -3.270 5.812 100 1HG MET 16 2HG MET 16 -2.726 -5.052 7.454 101 2HG MET 16 3HG MET 16 -4.324 -4.702 6.774 102 1HE MET 16 2HE MET 16 -5.636 -6.328 5.082 103 2HE MET 16 3HE MET 16 -5.639 -7.992 5.668 104 3HE MET 16 1HE MET 16 -5.900 -6.657 6.811 105 H CYS 17 HN CYS 17 -3.033 -3.804 1.692 106 HA CYS 17 HA CYS 17 -2.765 -0.987 1.800 107 1HB CYS 17 2HB CYS 17 -3.110 -3.016 -0.288 108 2HB CYS 17 3HB CYS 17 -3.938 -1.561 -0.639 109 H GLY 18 HN GLY 18 -5.575 -2.800 2.501 110 1HA GLY 18 1HA GLY 18 -7.630 -1.046 1.584 111 2HA GLY 18 2HA GLY 18 -7.703 -2.174 2.956 112 OH TYR 19 OH TYR 19 -4.623 -3.514 9.084 113 H TYR 19 HN TYR 19 -5.177 -0.583 4.092 114 HA TYR 19 HA TYR 19 -6.660 1.402 5.587 115 1HB TYR 19 2HB TYR 19 -3.677 1.054 5.158 116 2HB TYR 19 3HB TYR 19 -4.466 2.066 6.377 117 HD1 TYR 19 HD2 TYR 19 -6.709 -0.087 7.043 118 HD2 TYR 19 HD1 TYR 19 -2.395 -0.257 6.817 119 HE1 TYR 19 HE2 TYR 19 -6.732 -2.147 8.317 120 HE2 TYR 19 HE1 TYR 19 -2.464 -2.392 8.084 121 HH TYR 19 HH TYR 19 -5.520 -3.854 9.144 122 H CYS 20 HN CYS 20 -5.004 1.422 2.489 123 HA CYS 20 HA CYS 20 -5.505 4.347 2.052 124 1HB CYS 20 2HB CYS 20 -4.358 2.201 0.273 125 2HB CYS 20 3HB CYS 20 -4.541 3.907 -0.078 126 H GLN 21 HN GLN 21 -6.847 4.815 0.079 127 HA GLN 21 HA GLN 21 -8.741 2.700 -0.669 128 1HB GLN 21 2HB GLN 21 -9.831 5.453 -0.066 129 2HB GLN 21 3HB GLN 21 -10.675 3.916 -0.186 130 1HG GLN 21 2HG GLN 21 -10.781 4.498 2.044 131 2HG GLN 21 3HG GLN 21 -9.517 3.270 2.019 132 1HE2 GLN 21 2HE2 GLN 21 -8.198 5.859 4.243 133 2HE2 GLN 21 1HE2 GLN 21 -9.324 4.497 4.232 134 H GLY 22 HN GLY 22 -10.064 3.297 -2.565 135 1HA GLY 22 1HA GLY 22 -9.868 3.509 -4.825 136 2HA GLY 22 2HA GLY 22 -10.054 5.186 -4.344 137 HA PRO 23 HA PRO 23 -6.356 5.563 -6.894 138 1HB PRO 23 2HB PRO 23 -5.509 8.106 -6.165 139 2HB PRO 23 3HB PRO 23 -6.870 7.775 -7.271 140 1HG PRO 23 2HG PRO 23 -6.958 8.376 -4.308 141 2HG PRO 23 3HG PRO 23 -7.953 9.088 -5.605 142 1HD PRO 23 2HD PRO 23 -8.840 7.064 -4.035 143 2HD PRO 23 3HD PRO 23 -9.272 7.102 -5.768 144 H LEU 24 HN LEU 24 -6.219 6.459 -3.439 145 HA LEU 24 HA LEU 24 -3.411 6.025 -3.218 146 1HB LEU 24 2HB LEU 24 -5.691 6.383 -1.253 147 2HB LEU 24 3HB LEU 24 -4.096 5.885 -0.694 148 HG LEU 24 HG LEU 24 -4.567 8.388 -2.335 149 1HD1 LEU 24 3HD1 LEU 24 -5.518 8.367 -0.032 150 2HD1 LEU 24 1HD1 LEU 24 -3.897 7.944 0.590 151 3HD1 LEU 24 2HD1 LEU 24 -4.165 9.507 -0.240 152 1HD2 LEU 24 1HD2 LEU 24 -2.169 7.009 -1.083 153 2HD2 LEU 24 2HD2 LEU 24 -2.293 7.733 -2.707 154 3HD2 LEU 24 3HD2 LEU 24 -2.193 8.772 -1.282 155 OH TYR 25 OH TYR 25 -7.610 -4.178 -2.562 156 H TYR 25 HN TYR 25 -6.208 3.924 -2.837 157 HA TYR 25 HA TYR 25 -4.841 1.626 -1.739 158 1HB TYR 25 2HB TYR 25 -7.219 1.767 -1.799 159 2HB TYR 25 3HB TYR 25 -7.272 1.857 -3.546 160 HD1 TYR 25 HD2 TYR 25 -4.940 -0.555 -2.133 161 HD2 TYR 25 HD1 TYR 25 -9.040 0.073 -3.262 162 HE1 TYR 25 HE2 TYR 25 -5.372 -2.984 -1.927 163 HE2 TYR 25 HE1 TYR 25 -9.392 -2.380 -3.296 164 HH TYR 25 HH TYR 25 -8.230 -4.506 -3.228 165 H MET 26 HN MET 26 -5.521 2.667 -5.154 166 HA MET 26 HA MET 26 -4.007 0.560 -6.287 167 1HB MET 26 2HB MET 26 -4.732 3.350 -7.304 168 2HB MET 26 3HB MET 26 -4.095 2.029 -8.271 169 1HG MET 26 2HG MET 26 -6.237 0.896 -6.780 170 2HG MET 26 3HG MET 26 -6.820 2.455 -7.328 171 1HE MET 26 3HE MET 26 -5.529 -1.008 -8.004 172 2HE MET 26 1HE MET 26 -5.617 -1.226 -9.761 173 3HE MET 26 2HE MET 26 -4.363 -0.177 -9.059 174 H THR 27 HN THR 27 -3.031 3.826 -5.200 175 HA THR 27 HA THR 27 -0.460 3.588 -6.276 176 HB THR 27 HB THR 27 -1.674 5.394 -4.216 177 HG1 THR 27 1HG THR 27 -0.480 5.638 -6.805 178 1HG2 THR 27 1HG2 THR 27 1.226 5.488 -5.123 179 2HG2 THR 27 2HG2 THR 27 0.385 6.767 -4.228 180 3HG2 THR 27 3HG2 THR 27 0.674 5.200 -3.468 181 H CYS 28 HN CYS 28 -1.538 3.019 -2.959 182 HA CYS 28 HA CYS 28 1.004 2.086 -2.002 183 1HB CYS 28 2HB CYS 28 -0.159 1.374 -0.087 184 2HB CYS 28 3HB CYS 28 -1.071 2.778 -0.693 185 H ILE 29 HN ILE 29 -1.619 0.449 -3.920 186 HA ILE 29 HA ILE 29 -0.445 -2.041 -3.469 187 HB ILE 29 HB ILE 29 -2.318 -1.020 -5.592 188 1HG1 ILE 29 2HG1 ILE 29 -3.161 -1.512 -3.282 189 2HG1 ILE 29 3HG1 ILE 29 -3.896 -2.485 -4.552 190 1HG2 ILE 29 1HG2 ILE 29 -0.929 -3.702 -5.437 191 2HG2 ILE 29 2HG2 ILE 29 -2.443 -3.435 -6.343 192 3HG2 ILE 29 3HG2 ILE 29 -0.952 -2.585 -6.799 193 1HD1 ILE 29 3HD1 ILE 29 -2.328 -4.362 -3.879 194 2HD1 ILE 29 1HD1 ILE 29 -1.764 -3.338 -2.544 195 3HD1 ILE 29 2HD1 ILE 29 -3.444 -3.840 -2.607 196 H GLY 30 HN GLY 30 -0.179 0.224 -6.098 197 1HA GLY 30 1HA GLY 30 1.743 -0.691 -7.807 198 2HA GLY 30 2HA GLY 30 1.684 0.987 -7.235 199 H ILE 31 HN ILE 31 2.359 0.939 -4.712 200 HA ILE 31 HA ILE 31 5.234 0.474 -4.743 201 HB ILE 31 HB ILE 31 3.160 1.335 -2.662 202 1HG1 ILE 31 2HG1 ILE 31 5.715 2.755 -3.566 203 2HG1 ILE 31 3HG1 ILE 31 4.203 2.840 -4.475 204 1HG2 ILE 31 1HG2 ILE 31 6.120 0.864 -2.101 205 2HG2 ILE 31 2HG2 ILE 31 4.992 1.725 -1.028 206 3HG2 ILE 31 3HG2 ILE 31 4.768 0.020 -1.322 207 1HD1 ILE 31 3HD1 ILE 31 3.014 3.766 -2.532 208 2HD1 ILE 31 1HD1 ILE 31 4.544 3.816 -1.620 209 3HD1 ILE 31 2HD1 ILE 31 4.350 4.787 -3.088 210 H THR 32 HN THR 32 2.724 -1.073 -2.739 211 HA THR 32 HA THR 32 4.585 -2.802 -1.535 212 HB THR 32 HB THR 32 2.599 -3.921 -0.604 213 HG1 THR 32 1HG THR 32 1.242 -2.100 -2.313 214 1HG2 THR 32 2HG2 THR 32 3.565 -1.431 -0.031 215 2HG2 THR 32 3HG2 THR 32 1.927 -0.994 -0.454 216 3HG2 THR 32 1HG2 THR 32 2.195 -2.167 0.836 217 H THR 33 HN THR 33 2.898 -3.185 -4.523 218 HA THR 33 HA THR 33 3.704 -6.041 -4.676 219 HB THR 33 HB THR 33 1.985 -6.378 -6.225 220 HG1 THR 33 1HG THR 33 2.098 -4.182 -7.241 221 1HG2 THR 33 3HG2 THR 33 1.422 -6.194 -3.784 222 2HG2 THR 33 1HG2 THR 33 0.893 -4.526 -4.073 223 3HG2 THR 33 2HG2 THR 33 0.034 -5.850 -4.818 224 H ASP 34 HN ASP 34 5.193 -3.183 -5.121 225 HA ASP 34 HA ASP 34 6.394 -3.851 -7.735 226 1HB ASP 34 2HB ASP 34 6.163 -1.472 -6.921 227 2HB ASP 34 3HB ASP 34 7.340 -1.858 -5.658 228 HA PRO 35 HA PRO 35 9.259 -6.624 -5.674 229 1HB PRO 35 2HB PRO 35 11.432 -6.524 -7.390 230 2HB PRO 35 3HB PRO 35 9.976 -7.526 -7.613 231 1HG PRO 35 2HG PRO 35 10.590 -4.862 -8.883 232 2HG PRO 35 3HG PRO 35 9.848 -6.305 -9.620 233 1HD PRO 35 2HD PRO 35 8.404 -4.177 -8.803 234 2HD PRO 35 3HD PRO 35 7.734 -5.823 -8.628 235 H GLU 36 HN GLU 36 10.434 -3.303 -6.854 236 HA GLU 36 HA GLU 36 12.741 -3.434 -5.191 237 1HB GLU 36 2HB GLU 36 11.497 -1.157 -6.777 238 2HB GLU 36 3HB GLU 36 13.117 -1.339 -6.163 239 1HG GLU 36 2HG GLU 36 13.472 -3.315 -7.596 240 2HG GLU 36 3HG GLU 36 11.868 -3.046 -8.344 241 H CYS 37 HN CYS 37 9.827 -3.317 -4.074 242 HA CYS 37 HA CYS 37 8.991 -0.990 -2.915 243 1HB CYS 37 2HB CYS 37 7.802 -3.175 -2.979 244 2HB CYS 37 3HB CYS 37 8.871 -3.785 -1.704 245 H GLY 38 HN GLY 38 11.149 0.004 -2.339 246 1HA GLY 38 1HA GLY 38 12.933 0.528 -1.015 247 2HA GLY 38 2HA GLY 38 11.946 0.134 0.401 248 H LEU 39 HN LEU 39 12.996 -1.878 -2.347 249 HA LEU 39 HA LEU 39 14.033 -3.911 -0.468 250 1HB LEU 39 2HB LEU 39 12.221 -4.434 -2.255 251 2HB LEU 39 3HB LEU 39 13.572 -4.358 -3.399 252 HG LEU 39 HG LEU 39 14.755 -6.012 -1.846 253 1HD1 LEU 39 1HD1 LEU 39 11.888 -6.449 -0.867 254 2HD1 LEU 39 2HD1 LEU 39 13.273 -7.501 -0.513 255 3HD1 LEU 39 3HD1 LEU 39 13.228 -5.861 0.131 256 1HD2 LEU 39 1HD2 LEU 39 13.768 -6.572 -4.076 257 2HD2 LEU 39 2HD2 LEU 39 13.743 -7.923 -2.933 258 3HD2 LEU 39 3HD2 LEU 39 12.257 -7.016 -3.256 259 HA PRO 40 HA PRO 40 17.978 -2.442 -2.218 260 1HB PRO 40 2HB PRO 40 19.680 -3.305 -0.353 261 2HB PRO 40 3HB PRO 40 18.427 -2.117 0.065 262 1HG PRO 40 2HG PRO 40 18.248 -5.102 0.530 263 2HG PRO 40 3HG PRO 40 17.968 -3.761 1.684 264 1HD PRO 40 2HD PRO 40 15.948 -4.984 0.253 265 2HD PRO 40 3HD PRO 40 15.890 -3.269 0.768 Start of MODEL 7 Raw file had 265 H/Q atoms Start of MODEL 7 1 1H ASP 1 3HN ASP 1 -8.017 4.626 14.740 2 2H ASP 1 1HN ASP 1 -9.295 5.220 13.904 3 3H ASP 1 2HN ASP 1 -9.130 3.608 14.144 4 HA ASP 1 HA ASP 1 -8.415 3.787 11.960 5 1HB ASP 1 2HB ASP 1 -6.864 6.237 12.840 6 2HB ASP 1 3HB ASP 1 -6.726 5.459 11.261 7 HA PRO 2 HA PRO 2 -5.143 1.229 13.876 8 1HB PRO 2 2HB PRO 2 -5.567 -0.172 11.253 9 2HB PRO 2 3HB PRO 2 -5.417 -0.898 12.876 10 1HG PRO 2 2HG PRO 2 -7.843 -0.714 11.723 11 2HG PRO 2 3HG PRO 2 -7.650 -0.239 13.441 12 1HD PRO 2 2HD PRO 2 -7.648 1.588 11.002 13 2HD PRO 2 3HD PRO 2 -8.606 1.695 12.508 14 H MET 3 HN MET 3 -3.391 -0.088 12.089 15 HA MET 3 HA MET 3 -1.289 1.558 11.394 16 1HB MET 3 2HB MET 3 -1.292 -0.904 11.265 17 2HB MET 3 3HB MET 3 -2.360 -0.825 9.850 18 1HG MET 3 2HG MET 3 -0.661 0.280 8.544 19 2HG MET 3 3HG MET 3 0.318 0.542 10.011 20 1HE MET 3 3HE MET 3 -0.939 -2.214 7.475 21 2HE MET 3 1HE MET 3 0.048 -3.600 8.000 22 3HE MET 3 2HE MET 3 -1.242 -2.999 9.063 23 H THR 4 HN THR 4 -1.035 3.242 10.117 24 HA THR 4 HA THR 4 -3.241 4.153 8.580 25 HB THR 4 HB THR 4 -1.549 6.027 7.977 26 HG1 THR 4 1HG THR 4 -0.108 4.673 10.019 27 1HG2 THR 4 3HG2 THR 4 -2.204 5.341 10.882 28 2HG2 THR 4 1HG2 THR 4 -1.656 6.927 10.289 29 3HG2 THR 4 2HG2 THR 4 -3.208 6.259 9.752 30 H CYS 5 HN CYS 5 -3.272 4.949 6.447 31 HA CYS 5 HA CYS 5 -2.760 3.082 4.413 32 1HB CYS 5 2HB CYS 5 -4.302 4.814 3.981 33 2HB CYS 5 3HB CYS 5 -3.161 6.082 4.424 34 H GLU 6 HN GLU 6 -0.683 5.688 5.653 35 HA GLU 6 HA GLU 6 1.389 5.372 3.640 36 1HB GLU 6 2HB GLU 6 1.471 7.369 4.986 37 2HB GLU 6 3HB GLU 6 1.550 6.426 6.486 38 1HG GLU 6 2HG GLU 6 3.779 7.228 5.997 39 2HG GLU 6 3HG GLU 6 3.794 5.508 5.728 40 H GLN 7 HN GLN 7 1.056 4.114 7.013 41 HA GLN 7 HA GLN 7 3.291 2.472 6.977 42 1HB GLN 7 2HB GLN 7 0.647 2.124 8.439 43 2HB GLN 7 3HB GLN 7 2.034 1.031 8.613 44 1HG GLN 7 2HG GLN 7 1.499 3.371 10.025 45 2HG GLN 7 3HG GLN 7 2.876 2.303 10.165 46 1HE2 GLN 7 2HE2 GLN 7 3.294 5.925 8.251 47 2HE2 GLN 7 1HE2 GLN 7 1.694 5.369 8.772 48 H ALA 8 HN ALA 8 0.044 1.597 5.714 49 HA ALA 8 HA ALA 8 0.677 -1.060 4.984 50 1HB ALA 8 2HB ALA 8 -1.581 -0.083 4.732 51 2HB ALA 8 3HB ALA 8 -1.020 0.894 3.365 52 3HB ALA 8 1HB ALA 8 -1.028 -0.875 3.251 53 H MET 9 HN MET 9 1.369 1.985 3.143 54 HA MET 9 HA MET 9 2.577 0.579 0.967 55 1HB MET 9 2HB MET 9 3.297 3.441 1.699 56 2HB MET 9 3HB MET 9 3.256 2.663 0.124 57 1HG MET 9 2HG MET 9 0.594 2.586 0.818 58 2HG MET 9 3HG MET 9 1.157 4.015 1.685 59 1HE MET 9 3HE MET 9 -0.131 5.797 0.533 60 2HE MET 9 1HE MET 9 -0.177 6.051 -1.223 61 3HE MET 9 2HE MET 9 -1.044 4.672 -0.516 62 H ALA 10 HN ALA 10 3.864 2.411 3.623 63 HA ALA 10 HA ALA 10 6.613 2.205 3.070 64 1HB ALA 10 2HB ALA 10 5.075 2.542 5.673 65 2HB ALA 10 3HB ALA 10 6.769 2.984 5.421 66 3HB ALA 10 1HB ALA 10 5.493 3.840 4.548 67 H SER 11 HN SER 11 4.357 0.012 4.601 68 HA SER 11 HA SER 11 6.540 -1.694 5.682 69 1HB SER 11 2HB SER 11 4.485 -1.238 7.085 70 2HB SER 11 3HB SER 11 3.564 -2.204 5.922 71 HG SER 11 HG SER 11 5.204 -3.848 6.270 72 H CYS 12 HN CYS 12 4.835 -1.381 2.686 73 HA CYS 12 HA CYS 12 4.967 -2.689 0.853 74 1HB CYS 12 2HB CYS 12 7.210 -4.103 2.277 75 2HB CYS 12 3HB CYS 12 6.866 -4.105 0.548 76 H GLU 13 HN GLU 13 2.984 -3.432 2.835 77 HA GLU 13 HA GLU 13 2.662 -6.309 2.067 78 1HB GLU 13 2HB GLU 13 1.250 -6.507 4.113 79 2HB GLU 13 3HB GLU 13 3.012 -6.529 4.272 80 1HG GLU 13 2HG GLU 13 3.027 -4.240 5.100 81 2HG GLU 13 3HG GLU 13 1.249 -4.184 5.033 82 H HIS 14 HN HIS 14 1.702 -5.817 0.193 83 HA HIS 14 HA HIS 14 -0.378 -4.041 -0.422 84 1HB HIS 14 2HB HIS 14 -0.550 -5.149 -2.328 85 2HB HIS 14 3HB HIS 14 1.001 -5.808 -1.799 86 HD1 HIS 14 HD1 HIS 14 -2.745 -6.723 -2.043 87 HD2 HIS 14 HD2 HIS 14 1.038 -8.448 -1.497 88 HE1 HIS 14 HE1 HIS 14 -3.122 -9.222 -1.902 89 H THR 15 HN THR 15 -0.539 -7.027 1.461 90 HA THR 15 HA THR 15 -3.231 -7.633 1.087 91 HB THR 15 HB THR 15 -2.986 -8.904 3.157 92 HG1 THR 15 1HG THR 15 -1.767 -7.407 4.381 93 1HG2 THR 15 2HG2 THR 15 -1.927 -9.712 1.050 94 2HG2 THR 15 3HG2 THR 15 -0.379 -9.008 1.555 95 3HG2 THR 15 1HG2 THR 15 -1.120 -10.288 2.519 96 H MET 16 HN MET 16 -1.713 -5.195 3.286 97 HA MET 16 HA MET 16 -4.351 -4.601 4.448 98 1HB MET 16 2HB MET 16 -1.510 -4.423 5.269 99 2HB MET 16 3HB MET 16 -2.427 -3.001 5.625 100 1HG MET 16 2HG MET 16 -2.690 -4.462 7.512 101 2HG MET 16 3HG MET 16 -4.231 -4.450 6.660 102 1HE MET 16 2HE MET 16 -1.104 -6.250 7.757 103 2HE MET 16 3HE MET 16 -1.184 -7.861 7.005 104 3HE MET 16 1HE MET 16 -0.827 -6.421 6.018 105 H CYS 17 HN CYS 17 -3.302 -3.807 1.545 106 HA CYS 17 HA CYS 17 -3.067 -1.022 1.514 107 1HB CYS 17 2HB CYS 17 -3.771 -3.168 -0.435 108 2HB CYS 17 3HB CYS 17 -4.485 -1.637 -0.760 109 H GLY 18 HN GLY 18 -5.807 -2.916 2.411 110 1HA GLY 18 1HA GLY 18 -7.993 -1.282 1.705 111 2HA GLY 18 2HA GLY 18 -7.873 -2.341 3.121 112 OH TYR 19 OH TYR 19 -5.334 -2.601 9.788 113 H TYR 19 HN TYR 19 -5.341 -0.549 3.960 114 HA TYR 19 HA TYR 19 -6.890 1.323 5.544 115 1HB TYR 19 2HB TYR 19 -3.913 0.969 5.010 116 2HB TYR 19 3HB TYR 19 -4.568 2.239 6.042 117 HD1 TYR 19 HD2 TYR 19 -6.584 1.182 7.694 118 HD2 TYR 19 HD1 TYR 19 -2.940 -0.737 6.411 119 HE1 TYR 19 HE2 TYR 19 -6.996 -0.643 9.282 120 HE2 TYR 19 HE1 TYR 19 -3.257 -2.435 8.188 121 HH TYR 19 HH TYR 19 -4.505 -2.915 10.181 122 H CYS 20 HN CYS 20 -5.031 1.486 2.546 123 HA CYS 20 HA CYS 20 -5.568 4.367 2.125 124 1HB CYS 20 2HB CYS 20 -4.496 2.194 0.290 125 2HB CYS 20 3HB CYS 20 -4.581 3.910 -0.034 126 H GLN 21 HN GLN 21 -6.819 4.923 0.054 127 HA GLN 21 HA GLN 21 -8.714 2.911 -0.826 128 1HB GLN 21 2HB GLN 21 -10.723 4.236 -0.204 129 2HB GLN 21 3HB GLN 21 -9.848 3.678 1.217 130 1HG GLN 21 2HG GLN 21 -9.650 5.771 1.970 131 2HG GLN 21 3HG GLN 21 -8.756 6.258 0.552 132 1HE2 GLN 21 2HE2 GLN 21 -11.400 8.274 -0.666 133 2HE2 GLN 21 1HE2 GLN 21 -9.683 7.925 -0.640 134 H GLY 22 HN GLY 22 -10.143 3.744 -2.573 135 1HA GLY 22 1HA GLY 22 -10.385 4.867 -4.582 136 2HA GLY 22 2HA GLY 22 -9.842 6.304 -3.702 137 HA PRO 23 HA PRO 23 -6.531 5.556 -6.820 138 1HB PRO 23 2HB PRO 23 -5.018 7.817 -6.452 139 2HB PRO 23 3HB PRO 23 -6.565 7.832 -7.349 140 1HG PRO 23 2HG PRO 23 -6.138 8.549 -4.439 141 2HG PRO 23 3HG PRO 23 -7.009 9.480 -5.686 142 1HD PRO 23 2HD PRO 23 -8.365 7.872 -3.997 143 2HD PRO 23 3HD PRO 23 -8.794 7.956 -5.738 144 H LEU 24 HN LEU 24 -6.069 6.624 -3.448 145 HA LEU 24 HA LEU 24 -3.426 5.875 -3.261 146 1HB LEU 24 2HB LEU 24 -5.592 6.458 -1.271 147 2HB LEU 24 3HB LEU 24 -4.038 5.819 -0.720 148 HG LEU 24 HG LEU 24 -4.224 8.237 -2.515 149 1HD1 LEU 24 1HD1 LEU 24 -4.168 7.880 0.486 150 2HD1 LEU 24 2HD1 LEU 24 -3.739 9.414 -0.299 151 3HD1 LEU 24 3HD1 LEU 24 -5.371 8.760 -0.501 152 1HD2 LEU 24 2HD2 LEU 24 -2.089 7.111 -0.665 153 2HD2 LEU 24 3HD2 LEU 24 -1.975 7.091 -2.447 154 3HD2 LEU 24 1HD2 LEU 24 -1.953 8.622 -1.584 155 OH TYR 25 OH TYR 25 -6.501 -4.338 -2.894 156 H TYR 25 HN TYR 25 -6.267 3.825 -3.203 157 HA TYR 25 HA TYR 25 -4.985 1.470 -1.994 158 1HB TYR 25 2HB TYR 25 -7.431 1.694 -2.197 159 2HB TYR 25 3HB TYR 25 -7.298 1.674 -3.954 160 HD1 TYR 25 HD2 TYR 25 -6.655 -0.398 -5.152 161 HD2 TYR 25 HD1 TYR 25 -7.133 -0.325 -0.865 162 HE1 TYR 25 HE2 TYR 25 -6.455 -2.857 -5.087 163 HE2 TYR 25 HE1 TYR 25 -6.977 -2.802 -0.816 164 HH TYR 25 HH TYR 25 -6.149 -4.692 -3.716 165 H MET 26 HN MET 26 -5.561 2.537 -5.408 166 HA MET 26 HA MET 26 -4.030 0.322 -6.452 167 1HB MET 26 2HB MET 26 -5.256 2.840 -7.512 168 2HB MET 26 3HB MET 26 -3.940 2.139 -8.442 169 1HG MET 26 2HG MET 26 -5.862 0.054 -7.617 170 2HG MET 26 3HG MET 26 -6.615 1.313 -8.557 171 1HE MET 26 1HE MET 26 -6.665 -1.587 -9.551 172 2HE MET 26 2HE MET 26 -7.300 -0.240 -10.505 173 3HE MET 26 3HE MET 26 -6.211 -1.422 -11.257 174 H THR 27 HN THR 27 -3.163 3.578 -5.363 175 HA THR 27 HA THR 27 -0.494 3.437 -6.363 176 HB THR 27 HB THR 27 -1.940 5.099 -4.347 177 HG1 THR 27 1HG THR 27 -0.320 5.974 -6.466 178 1HG2 THR 27 2HG2 THR 27 1.056 5.102 -4.715 179 2HG2 THR 27 3HG2 THR 27 0.135 6.496 -4.091 180 3HG2 THR 27 1HG2 THR 27 0.135 4.961 -3.218 181 H CYS 28 HN CYS 28 -1.714 2.917 -2.994 182 HA CYS 28 HA CYS 28 0.726 1.898 -2.067 183 1HB CYS 28 2HB CYS 28 -0.415 0.942 -0.238 184 2HB CYS 28 3HB CYS 28 -1.232 2.462 -0.662 185 H ILE 29 HN ILE 29 -1.751 0.258 -4.118 186 HA ILE 29 HA ILE 29 -0.554 -2.230 -3.693 187 HB ILE 29 HB ILE 29 -2.335 -1.236 -5.918 188 1HG1 ILE 29 2HG1 ILE 29 -3.415 -1.695 -3.698 189 2HG1 ILE 29 3HG1 ILE 29 -3.968 -2.746 -4.996 190 1HG2 ILE 29 3HG2 ILE 29 -0.950 -3.899 -5.596 191 2HG2 ILE 29 1HG2 ILE 29 -2.436 -3.705 -6.549 192 3HG2 ILE 29 2HG2 ILE 29 -0.958 -2.837 -7.013 193 1HD1 ILE 29 3HD1 ILE 29 -2.502 -4.568 -4.129 194 2HD1 ILE 29 1HD1 ILE 29 -1.971 -3.509 -2.820 195 3HD1 ILE 29 2HD1 ILE 29 -3.658 -3.988 -2.916 196 H GLY 30 HN GLY 30 -0.329 0.018 -6.410 197 1HA GLY 30 1HA GLY 30 1.729 -1.000 -7.926 198 2HA GLY 30 2HA GLY 30 1.436 0.732 -7.681 199 H ILE 31 HN ILE 31 2.065 0.597 -4.778 200 HA ILE 31 HA ILE 31 5.033 0.486 -4.919 201 HB ILE 31 HB ILE 31 2.925 1.526 -2.973 202 1HG1 ILE 31 2HG1 ILE 31 5.477 2.823 -4.050 203 2HG1 ILE 31 3HG1 ILE 31 3.977 2.785 -4.988 204 1HG2 ILE 31 1HG2 ILE 31 5.882 1.062 -2.376 205 2HG2 ILE 31 2HG2 ILE 31 4.842 2.157 -1.455 206 3HG2 ILE 31 3HG2 ILE 31 4.493 0.437 -1.450 207 1HD1 ILE 31 2HD1 ILE 31 2.751 3.960 -3.251 208 2HD1 ILE 31 3HD1 ILE 31 4.219 4.108 -2.260 209 3HD1 ILE 31 1HD1 ILE 31 4.130 4.902 -3.837 210 H THR 32 HN THR 32 2.595 -0.987 -2.706 211 HA THR 32 HA THR 32 4.565 -2.539 -1.439 212 HB THR 32 HB THR 32 2.675 -3.851 -0.535 213 HG1 THR 32 1HG THR 32 1.181 -2.254 -2.353 214 1HG2 THR 32 3HG2 THR 32 3.285 -1.596 0.424 215 2HG2 THR 32 1HG2 THR 32 2.077 -0.869 -0.603 216 3HG2 THR 32 2HG2 THR 32 1.585 -2.038 0.642 217 H THR 33 HN THR 33 2.658 -3.313 -4.333 218 HA THR 33 HA THR 33 3.632 -6.079 -4.319 219 HB THR 33 HB THR 33 2.105 -6.493 -6.059 220 HG1 THR 33 1HG THR 33 0.832 -4.774 -6.889 221 1HG2 THR 33 3HG2 THR 33 1.225 -6.338 -3.856 222 2HG2 THR 33 1HG2 THR 33 0.769 -4.633 -4.116 223 3HG2 THR 33 2HG2 THR 33 0.028 -5.930 -5.083 224 H ASP 34 HN ASP 34 5.134 -3.191 -4.962 225 HA ASP 34 HA ASP 34 6.525 -4.015 -7.404 226 1HB ASP 34 2HB ASP 34 5.988 -1.626 -6.768 227 2HB ASP 34 3HB ASP 34 7.207 -1.751 -5.494 228 HA PRO 35 HA PRO 35 9.421 -6.405 -4.868 229 1HB PRO 35 2HB PRO 35 11.611 -6.488 -6.564 230 2HB PRO 35 3HB PRO 35 10.172 -7.536 -6.689 231 1HG PRO 35 2HG PRO 35 10.726 -4.956 -8.180 232 2HG PRO 35 3HG PRO 35 10.153 -6.508 -8.860 233 1HD PRO 35 2HD PRO 35 8.447 -4.515 -8.336 234 2HD PRO 35 3HD PRO 35 7.961 -6.174 -7.905 235 H GLU 36 HN GLU 36 10.230 -3.176 -6.199 236 HA GLU 36 HA GLU 36 12.650 -2.861 -4.725 237 1HB GLU 36 2HB GLU 36 11.812 -1.746 -6.948 238 2HB GLU 36 3HB GLU 36 10.732 -0.791 -5.934 239 1HG GLU 36 2HG GLU 36 12.798 0.105 -4.760 240 2HG GLU 36 3HG GLU 36 13.747 -0.768 -5.981 241 H CYS 37 HN CYS 37 9.463 -2.550 -3.945 242 HA CYS 37 HA CYS 37 9.556 -0.528 -1.870 243 1HB CYS 37 2HB CYS 37 7.454 -1.284 -2.819 244 2HB CYS 37 3HB CYS 37 7.608 -2.861 -2.031 245 H GLY 38 HN GLY 38 11.238 -0.838 -0.459 246 1HA GLY 38 1HA GLY 38 12.372 -1.695 1.363 247 2HA GLY 38 2HA GLY 38 10.855 -2.487 1.839 248 H LEU 39 HN LEU 39 13.371 -2.693 -0.700 249 HA LEU 39 HA LEU 39 12.963 -5.455 -1.227 250 1HB LEU 39 2HB LEU 39 13.972 -3.677 -2.671 251 2HB LEU 39 3HB LEU 39 15.491 -3.865 -1.833 252 HG LEU 39 HG LEU 39 13.952 -6.109 -3.263 253 1HD1 LEU 39 1HD1 LEU 39 14.611 -4.330 -4.848 254 2HD1 LEU 39 2HD1 LEU 39 16.286 -4.420 -4.260 255 3HD1 LEU 39 3HD1 LEU 39 15.560 -5.802 -5.110 256 1HD2 LEU 39 3HD2 LEU 39 16.854 -5.932 -2.303 257 2HD2 LEU 39 1HD2 LEU 39 15.606 -6.983 -1.614 258 3HD2 LEU 39 2HD2 LEU 39 16.172 -7.262 -3.259 259 HA PRO 40 HA PRO 40 14.582 -6.282 2.760 260 1HB PRO 40 2HB PRO 40 13.641 -8.710 3.184 261 2HB PRO 40 3HB PRO 40 12.542 -7.442 2.608 262 1HG PRO 40 2HG PRO 40 13.980 -9.446 0.835 263 2HG PRO 40 3HG PRO 40 12.207 -9.203 0.983 264 1HD PRO 40 2HD PRO 40 13.597 -7.841 -0.905 265 2HD PRO 40 3HD PRO 40 12.289 -7.082 0.050 Start of MODEL 8 Raw file had 265 H/Q atoms Start of MODEL 8 1 1H ASP 1 1HN ASP 1 -8.176 1.521 13.792 2 2H ASP 1 2HN ASP 1 -8.446 3.082 13.380 3 3H ASP 1 3HN ASP 1 -9.428 1.842 12.803 4 HA ASP 1 HA ASP 1 -8.077 1.128 11.301 5 1HB ASP 1 2HB ASP 1 -7.288 2.707 9.932 6 2HB ASP 1 3HB ASP 1 -8.622 3.495 10.774 7 HA PRO 2 HA PRO 2 -4.445 0.165 13.806 8 1HB PRO 2 2HB PRO 2 -4.137 -2.477 13.085 9 2HB PRO 2 3HB PRO 2 -5.279 -1.846 14.306 10 1HG PRO 2 2HG PRO 2 -5.839 -2.565 11.445 11 2HG PRO 2 3HG PRO 2 -6.783 -3.004 12.885 12 1HD PRO 2 2HD PRO 2 -7.477 -0.926 11.291 13 2HD PRO 2 3HD PRO 2 -7.673 -0.843 13.051 14 H MET 3 HN MET 3 -3.489 1.730 12.472 15 HA MET 3 HA MET 3 -1.441 2.289 11.620 16 1HB MET 3 2HB MET 3 -0.067 1.092 10.348 17 2HB MET 3 3HB MET 3 -0.912 -0.252 11.046 18 1HG MET 3 2HG MET 3 -2.375 -0.325 9.032 19 2HG MET 3 3HG MET 3 -1.522 1.014 8.331 20 1HE MET 3 2HE MET 3 -1.068 -2.801 9.180 21 2HE MET 3 3HE MET 3 0.538 -3.048 8.444 22 3HE MET 3 1HE MET 3 0.395 -2.103 9.950 23 H THR 4 HN THR 4 -0.967 3.498 9.627 24 HA THR 4 HA THR 4 -3.402 4.553 8.390 25 HB THR 4 HB THR 4 -1.650 6.174 7.518 26 HG1 THR 4 1HG THR 4 0.270 5.735 9.159 27 1HG2 THR 4 1HG2 THR 4 -2.958 6.635 9.613 28 2HG2 THR 4 2HG2 THR 4 -1.696 5.795 10.529 29 3HG2 THR 4 3HG2 THR 4 -1.322 7.306 9.658 30 H CYS 5 HN CYS 5 -3.368 5.102 6.149 31 HA CYS 5 HA CYS 5 -2.763 3.222 4.188 32 1HB CYS 5 2HB CYS 5 -4.134 5.140 3.743 33 2HB CYS 5 3HB CYS 5 -2.842 6.275 4.143 34 H GLU 6 HN GLU 6 -0.726 5.850 5.464 35 HA GLU 6 HA GLU 6 1.582 5.525 3.832 36 1HB GLU 6 2HB GLU 6 1.446 7.384 5.222 37 2HB GLU 6 3HB GLU 6 1.094 6.437 6.685 38 1HG GLU 6 2HG GLU 6 3.603 5.767 6.477 39 2HG GLU 6 3HG GLU 6 3.697 7.022 5.241 40 H GLN 7 HN GLN 7 0.890 4.261 7.138 41 HA GLN 7 HA GLN 7 3.110 2.606 7.371 42 1HB GLN 7 2HB GLN 7 0.376 2.486 8.571 43 2HB GLN 7 3HB GLN 7 1.525 1.156 8.776 44 1HG GLN 7 2HG GLN 7 1.610 2.567 10.673 45 2HG GLN 7 3HG GLN 7 3.160 2.512 9.822 46 1HE2 GLN 7 2HE2 GLN 7 2.842 6.045 8.819 47 2HE2 GLN 7 1HE2 GLN 7 3.476 4.514 8.247 48 H ALA 8 HN ALA 8 -0.058 1.785 5.799 49 HA ALA 8 HA ALA 8 0.528 -0.918 5.320 50 1HB ALA 8 1HB ALA 8 -1.635 0.370 4.823 51 2HB ALA 8 2HB ALA 8 -0.941 0.770 3.253 52 3HB ALA 8 3HB ALA 8 -1.188 -0.929 3.702 53 H MET 9 HN MET 9 1.307 1.948 3.234 54 HA MET 9 HA MET 9 2.631 0.454 1.209 55 1HB MET 9 2HB MET 9 3.505 3.270 1.984 56 2HB MET 9 3HB MET 9 3.462 2.499 0.398 57 1HG MET 9 2HG MET 9 0.864 2.656 0.737 58 2HG MET 9 3HG MET 9 1.305 3.858 1.959 59 1HE MET 9 1HE MET 9 -0.552 4.567 -0.533 60 2HE MET 9 2HE MET 9 -0.051 5.761 0.698 61 3HE MET 9 3HE MET 9 0.158 6.111 -1.037 62 H ALA 10 HN ALA 10 3.736 2.134 4.014 63 HA ALA 10 HA ALA 10 6.519 1.883 3.709 64 1HB ALA 10 2HB ALA 10 5.157 3.522 5.093 65 2HB ALA 10 3HB ALA 10 4.781 2.208 6.189 66 3HB ALA 10 1HB ALA 10 6.455 2.755 6.028 67 H SER 11 HN SER 11 4.082 -0.260 4.960 68 HA SER 11 HA SER 11 5.897 -2.158 6.263 69 1HB SER 11 2HB SER 11 3.018 -2.575 5.437 70 2HB SER 11 3HB SER 11 3.985 -3.598 6.511 71 HG SER 11 HG SER 11 2.868 -1.095 6.970 72 H CYS 12 HN CYS 12 4.930 -1.564 2.937 73 HA CYS 12 HA CYS 12 5.026 -2.760 1.044 74 1HB CYS 12 2HB CYS 12 7.095 -4.476 2.404 75 2HB CYS 12 3HB CYS 12 6.689 -4.494 0.690 76 H GLU 13 HN GLU 13 2.992 -3.220 2.929 77 HA GLU 13 HA GLU 13 2.401 -6.156 2.810 78 1HB GLU 13 2HB GLU 13 2.572 -5.101 5.082 79 2HB GLU 13 3HB GLU 13 1.316 -3.947 4.596 80 1HG GLU 13 2HG GLU 13 0.155 -5.502 5.833 81 2HG GLU 13 3HG GLU 13 -0.165 -6.034 4.185 82 H HIS 14 HN HIS 14 1.666 -6.010 0.562 83 HA HIS 14 HA HIS 14 -0.087 -3.908 -0.318 84 1HB HIS 14 2HB HIS 14 -0.149 -4.954 -2.285 85 2HB HIS 14 3HB HIS 14 1.303 -5.741 -1.672 86 HD1 HIS 14 HD1 HIS 14 -2.511 -6.385 -2.069 87 HD2 HIS 14 HD2 HIS 14 1.161 -8.386 -1.680 88 HE1 HIS 14 HE1 HIS 14 -3.016 -8.867 -2.339 89 H THR 15 HN THR 15 -0.651 -6.900 1.422 90 HA THR 15 HA THR 15 -3.222 -7.458 0.509 91 HB THR 15 HB THR 15 -3.253 -8.765 2.710 92 HG1 THR 15 1HG THR 15 -1.243 -8.681 3.817 93 1HG2 THR 15 1HG2 THR 15 -2.312 -9.669 0.533 94 2HG2 THR 15 2HG2 THR 15 -0.734 -8.973 0.942 95 3HG2 THR 15 3HG2 THR 15 -1.410 -10.258 1.940 96 H MET 16 HN MET 16 -2.055 -5.501 3.232 97 HA MET 16 HA MET 16 -4.668 -4.786 4.219 98 1HB MET 16 2HB MET 16 -1.788 -4.467 4.905 99 2HB MET 16 3HB MET 16 -2.853 -3.272 5.507 100 1HG MET 16 2HG MET 16 -2.712 -4.997 7.120 101 2HG MET 16 3HG MET 16 -4.359 -4.981 6.478 102 1HE MET 16 3HE MET 16 -5.544 -7.082 6.050 103 2HE MET 16 1HE MET 16 -4.992 -6.979 4.369 104 3HE MET 16 2HE MET 16 -4.877 -8.508 5.239 105 H CYS 17 HN CYS 17 -3.463 -3.719 1.413 106 HA CYS 17 HA CYS 17 -3.243 -0.990 1.585 107 1HB CYS 17 2HB CYS 17 -3.968 -3.005 -0.487 108 2HB CYS 17 3HB CYS 17 -4.544 -1.403 -0.800 109 H GLY 18 HN GLY 18 -6.046 -2.691 2.519 110 1HA GLY 18 1HA GLY 18 -8.171 -0.928 1.863 111 2HA GLY 18 2HA GLY 18 -8.008 -1.979 3.286 112 OH TYR 19 OH TYR 19 -4.832 -3.104 9.365 113 H TYR 19 HN TYR 19 -5.388 -0.463 4.091 114 HA TYR 19 HA TYR 19 -6.682 1.539 5.739 115 1HB TYR 19 2HB TYR 19 -3.776 1.069 5.008 116 2HB TYR 19 3HB TYR 19 -4.351 2.194 6.233 117 HD1 TYR 19 HD2 TYR 19 -6.193 0.982 7.928 118 HD2 TYR 19 HD1 TYR 19 -2.869 -0.925 5.948 119 HE1 TYR 19 HE2 TYR 19 -6.395 -0.975 9.409 120 HE2 TYR 19 HE1 TYR 19 -2.911 -2.722 7.628 121 HH TYR 19 HH TYR 19 -3.999 -3.503 9.663 122 H CYS 20 HN CYS 20 -5.109 1.492 2.599 123 HA CYS 20 HA CYS 20 -5.462 4.411 2.119 124 1HB CYS 20 2HB CYS 20 -4.453 2.166 0.342 125 2HB CYS 20 3HB CYS 20 -4.521 3.862 -0.047 126 H GLN 21 HN GLN 21 -6.504 4.473 -0.397 127 HA GLN 21 HA GLN 21 -8.697 2.653 -0.724 128 1HB GLN 21 2HB GLN 21 -10.431 4.560 -0.308 129 2HB GLN 21 3HB GLN 21 -9.751 3.779 1.112 130 1HG GLN 21 2HG GLN 21 -8.117 5.684 1.375 131 2HG GLN 21 3HG GLN 21 -8.812 6.443 -0.064 132 1HE2 GLN 21 2HE2 GLN 21 -10.933 6.313 3.499 133 2HE2 GLN 21 1HE2 GLN 21 -9.745 5.070 3.148 134 H GLY 22 HN GLY 22 -10.112 3.344 -2.569 135 1HA GLY 22 1HA GLY 22 -10.377 4.165 -4.689 136 2HA GLY 22 2HA GLY 22 -9.992 5.702 -3.958 137 HA PRO 23 HA PRO 23 -6.516 5.322 -6.954 138 1HB PRO 23 2HB PRO 23 -5.200 7.657 -6.325 139 2HB PRO 23 3HB PRO 23 -6.620 7.542 -7.390 140 1HG PRO 23 2HG PRO 23 -6.536 8.320 -4.477 141 2HG PRO 23 3HG PRO 23 -7.464 9.084 -5.797 142 1HD PRO 23 2HD PRO 23 -8.560 7.322 -4.032 143 2HD PRO 23 3HD PRO 23 -9.110 7.388 -5.733 144 H LEU 24 HN LEU 24 -6.140 6.324 -3.553 145 HA LEU 24 HA LEU 24 -3.405 5.732 -3.363 146 1HB LEU 24 2HB LEU 24 -5.627 6.239 -1.373 147 2HB LEU 24 3HB LEU 24 -4.028 5.724 -0.833 148 HG LEU 24 HG LEU 24 -4.434 8.151 -2.570 149 1HD1 LEU 24 2HD1 LEU 24 -5.521 8.313 -0.379 150 2HD1 LEU 24 3HD1 LEU 24 -4.018 7.778 0.418 151 3HD1 LEU 24 1HD1 LEU 24 -4.063 9.338 -0.445 152 1HD2 LEU 24 1HD2 LEU 24 -2.094 6.923 -1.034 153 2HD2 LEU 24 2HD2 LEU 24 -2.134 7.316 -2.772 154 3HD2 LEU 24 3HD2 LEU 24 -2.115 8.609 -1.573 155 OH TYR 25 OH TYR 25 -7.280 -4.526 -2.859 156 H TYR 25 HN TYR 25 -6.247 3.666 -2.938 157 HA TYR 25 HA TYR 25 -4.863 1.366 -1.780 158 1HB TYR 25 2HB TYR 25 -7.294 1.514 -2.012 159 2HB TYR 25 3HB TYR 25 -7.138 1.455 -3.764 160 HD1 TYR 25 HD2 TYR 25 -5.801 -0.707 -4.720 161 HD2 TYR 25 HD1 TYR 25 -7.582 -0.480 -0.792 162 HE1 TYR 25 HE2 TYR 25 -6.281 -3.098 -4.816 163 HE2 TYR 25 HE1 TYR 25 -7.853 -2.935 -0.810 164 HH TYR 25 HH TYR 25 -7.606 -4.867 -2.011 165 H MET 26 HN MET 26 -5.414 2.455 -5.224 166 HA MET 26 HA MET 26 -3.861 0.212 -6.146 167 1HB MET 26 2HB MET 26 -5.236 2.565 -7.427 168 2HB MET 26 3HB MET 26 -4.021 1.640 -8.308 169 1HG MET 26 2HG MET 26 -6.118 0.554 -8.777 170 2HG MET 26 3HG MET 26 -5.245 -0.490 -7.689 171 1HE MET 26 1HE MET 26 -7.223 -1.948 -7.059 172 2HE MET 26 2HE MET 26 -8.855 -1.331 -6.718 173 3HE MET 26 3HE MET 26 -8.141 -1.116 -8.334 174 H THR 27 HN THR 27 -3.067 3.493 -5.113 175 HA THR 27 HA THR 27 -0.422 3.253 -6.224 176 HB THR 27 HB THR 27 -1.750 5.317 -4.528 177 HG1 THR 27 1HG THR 27 -0.849 6.515 -6.385 178 1HG2 THR 27 1HG2 THR 27 1.246 5.184 -5.060 179 2HG2 THR 27 2HG2 THR 27 0.367 6.597 -4.449 180 3HG2 THR 27 3HG2 THR 27 0.463 5.141 -3.464 181 H CYS 28 HN CYS 28 -1.549 2.910 -2.836 182 HA CYS 28 HA CYS 28 0.904 1.934 -1.877 183 1HB CYS 28 2HB CYS 28 -0.280 0.918 -0.081 184 2HB CYS 28 3HB CYS 28 -1.057 2.456 -0.517 185 H ILE 29 HN ILE 29 -1.676 0.218 -3.794 186 HA ILE 29 HA ILE 29 -0.449 -2.261 -3.446 187 HB ILE 29 HB ILE 29 -2.278 -1.223 -5.620 188 1HG1 ILE 29 2HG1 ILE 29 -3.339 -1.798 -3.425 189 2HG1 ILE 29 3HG1 ILE 29 -3.864 -2.818 -4.750 190 1HG2 ILE 29 3HG2 ILE 29 -0.832 -3.872 -5.490 191 2HG2 ILE 29 1HG2 ILE 29 -2.371 -3.682 -6.349 192 3HG2 ILE 29 2HG2 ILE 29 -0.958 -2.742 -6.848 193 1HD1 ILE 29 1HD1 ILE 29 -2.279 -4.605 -3.959 194 2HD1 ILE 29 2HD1 ILE 29 -1.845 -3.563 -2.592 195 3HD1 ILE 29 3HD1 ILE 29 -3.496 -4.143 -2.751 196 H GLY 30 HN GLY 30 -0.259 0.057 -6.145 197 1HA GLY 30 1HA GLY 30 1.643 -1.054 -7.761 198 2HA GLY 30 2HA GLY 30 1.551 0.683 -7.410 199 H ILE 31 HN ILE 31 2.266 0.929 -4.847 200 HA ILE 31 HA ILE 31 5.129 0.740 -4.942 201 HB ILE 31 HB ILE 31 3.048 1.464 -2.837 202 1HG1 ILE 31 2HG1 ILE 31 5.450 3.072 -3.829 203 2HG1 ILE 31 3HG1 ILE 31 3.972 2.935 -4.800 204 1HG2 ILE 31 1HG2 ILE 31 6.035 1.114 -2.362 205 2HG2 ILE 31 2HG2 ILE 31 5.020 2.147 -1.351 206 3HG2 ILE 31 3HG2 ILE 31 4.700 0.424 -1.415 207 1HD1 ILE 31 3HD1 ILE 31 2.610 3.822 -2.970 208 2HD1 ILE 31 1HD1 ILE 31 4.068 4.055 -1.980 209 3HD1 ILE 31 2HD1 ILE 31 3.856 4.968 -3.480 210 H THR 32 HN THR 32 2.855 -0.989 -2.738 211 HA THR 32 HA THR 32 4.912 -2.544 -1.604 212 HB THR 32 HB THR 32 3.033 -3.934 -0.716 213 HG1 THR 32 1HG THR 32 1.477 -2.196 -2.341 214 1HG2 THR 32 2HG2 THR 32 3.758 -1.435 0.035 215 2HG2 THR 32 3HG2 THR 32 2.139 -1.056 -0.495 216 3HG2 THR 32 1HG2 THR 32 2.363 -2.264 0.773 217 H THR 33 HN THR 33 2.815 -3.260 -4.322 218 HA THR 33 HA THR 33 3.915 -5.947 -4.658 219 HB THR 33 HB THR 33 2.190 -6.345 -6.208 220 HG1 THR 33 1HG THR 33 1.775 -3.539 -6.155 221 1HG2 THR 33 2HG2 THR 33 1.588 -6.299 -3.889 222 2HG2 THR 33 3HG2 THR 33 1.018 -4.620 -4.077 223 3HG2 THR 33 1HG2 THR 33 0.249 -5.936 -4.986 224 H ASP 34 HN ASP 34 5.180 -2.905 -5.309 225 HA ASP 34 HA ASP 34 6.412 -3.586 -7.875 226 1HB ASP 34 2HB ASP 34 6.108 -1.158 -7.034 227 2HB ASP 34 3HB ASP 34 7.368 -1.520 -5.854 228 HA PRO 35 HA PRO 35 9.272 -6.304 -5.653 229 1HB PRO 35 2HB PRO 35 11.409 -6.292 -7.428 230 2HB PRO 35 3HB PRO 35 9.958 -7.324 -7.550 231 1HG PRO 35 2HG PRO 35 10.503 -4.698 -8.950 232 2HG PRO 35 3HG PRO 35 9.827 -6.197 -9.655 233 1HD PRO 35 2HD PRO 35 8.251 -4.137 -8.936 234 2HD PRO 35 3HD PRO 35 7.699 -5.784 -8.627 235 H GLU 36 HN GLU 36 10.049 -2.965 -6.732 236 HA GLU 36 HA GLU 36 12.491 -2.899 -5.350 237 1HB GLU 36 2HB GLU 36 11.725 -1.443 -7.325 238 2HB GLU 36 3HB GLU 36 10.725 -0.542 -6.172 239 1HG GLU 36 2HG GLU 36 12.752 0.014 -4.879 240 2HG GLU 36 3HG GLU 36 13.716 -0.973 -5.963 241 H CYS 37 HN CYS 37 9.453 -2.979 -4.094 242 HA CYS 37 HA CYS 37 9.485 -0.919 -2.156 243 1HB CYS 37 2HB CYS 37 7.505 -2.210 -2.755 244 2HB CYS 37 3HB CYS 37 8.036 -3.553 -1.743 245 H GLY 38 HN GLY 38 11.357 -0.651 -1.088 246 1HA GLY 38 1HA GLY 38 12.834 -0.857 0.653 247 2HA GLY 38 2HA GLY 38 11.887 -2.195 1.314 248 H LEU 39 HN LEU 39 13.124 -2.154 -2.003 249 HA LEU 39 HA LEU 39 15.077 -4.271 -1.391 250 1HB LEU 39 2HB LEU 39 13.224 -4.506 -3.126 251 2HB LEU 39 3HB LEU 39 14.187 -3.406 -4.112 252 HG LEU 39 HG LEU 39 16.062 -5.002 -4.034 253 1HD1 LEU 39 2HD1 LEU 39 14.107 -6.703 -2.412 254 2HD1 LEU 39 3HD1 LEU 39 15.502 -7.388 -3.254 255 3HD1 LEU 39 1HD1 LEU 39 15.763 -6.238 -1.953 256 1HD2 LEU 39 1HD2 LEU 39 14.384 -5.104 -5.853 257 2HD2 LEU 39 2HD2 LEU 39 15.108 -6.686 -5.507 258 3HD2 LEU 39 3HD2 LEU 39 13.474 -6.314 -4.923 259 HA PRO 40 HA PRO 40 18.074 -0.869 -2.326 260 1HB PRO 40 2HB PRO 40 20.023 -1.578 -0.588 261 2HB PRO 40 3HB PRO 40 18.573 -0.681 -0.056 262 1HG PRO 40 2HG PRO 40 19.099 -3.668 0.091 263 2HG PRO 40 3HG PRO 40 18.486 -2.625 1.398 264 1HD PRO 40 2HD PRO 40 16.921 -4.209 -0.263 265 2HD PRO 40 3HD PRO 40 16.320 -2.659 0.418 Start of MODEL 9 Raw file had 265 H/Q atoms Start of MODEL 9 1 1H ASP 1 2HN ASP 1 -9.316 1.961 13.529 2 2H ASP 1 3HN ASP 1 -10.708 2.439 12.805 3 3H ASP 1 1HN ASP 1 -10.508 0.854 13.267 4 HA ASP 1 HA ASP 1 -9.694 0.313 11.317 5 1HB ASP 1 2HB ASP 1 -9.825 3.273 10.753 6 2HB ASP 1 3HB ASP 1 -9.351 2.059 9.560 7 HA PRO 2 HA PRO 2 -5.717 1.392 13.285 8 1HB PRO 2 2HB PRO 2 -4.364 -0.981 13.028 9 2HB PRO 2 3HB PRO 2 -5.697 -0.727 14.191 10 1HG PRO 2 2HG PRO 2 -5.880 -1.935 11.418 11 2HG PRO 2 3HG PRO 2 -6.485 -2.634 12.939 12 1HD PRO 2 2HD PRO 2 -8.099 -1.235 11.265 13 2HD PRO 2 3HD PRO 2 -8.290 -0.999 13.026 14 H MET 3 HN MET 3 -3.287 1.040 12.471 15 HA MET 3 HA MET 3 -1.676 1.513 10.978 16 1HB MET 3 2HB MET 3 -2.038 -0.844 10.533 17 2HB MET 3 3HB MET 3 -3.370 -0.468 9.419 18 1HG MET 3 2HG MET 3 -1.827 0.647 7.873 19 2HG MET 3 3HG MET 3 -0.546 0.452 9.074 20 1HE MET 3 2HE MET 3 0.997 -1.533 9.239 21 2HE MET 3 3HE MET 3 -0.354 -2.590 9.766 22 3HE MET 3 1HE MET 3 0.719 -3.088 8.430 23 H THR 4 HN THR 4 -1.485 3.571 10.240 24 HA THR 4 HA THR 4 -3.396 4.672 8.496 25 HB THR 4 HB THR 4 -1.925 6.436 8.044 26 HG1 THR 4 1HG THR 4 0.199 5.232 9.374 27 1HG2 THR 4 1HG2 THR 4 -2.873 6.143 10.415 28 2HG2 THR 4 2HG2 THR 4 -1.232 5.660 10.886 29 3HG2 THR 4 3HG2 THR 4 -1.513 7.269 10.238 30 H CYS 5 HN CYS 5 -3.376 5.334 6.301 31 HA CYS 5 HA CYS 5 -2.823 3.355 4.400 32 1HB CYS 5 2HB CYS 5 -4.314 5.184 3.866 33 2HB CYS 5 3HB CYS 5 -3.026 6.378 4.082 34 H GLU 6 HN GLU 6 -0.764 6.061 5.573 35 HA GLU 6 HA GLU 6 1.429 5.560 3.798 36 1HB GLU 6 2HB GLU 6 1.338 7.502 5.441 37 2HB GLU 6 3HB GLU 6 1.676 6.380 6.745 38 1HG GLU 6 2HG GLU 6 3.722 7.408 6.226 39 2HG GLU 6 3HG GLU 6 3.839 5.808 5.511 40 H GLN 7 HN GLN 7 0.785 4.305 7.131 41 HA GLN 7 HA GLN 7 2.986 2.596 7.367 42 1HB GLN 7 2HB GLN 7 0.195 2.458 8.455 43 2HB GLN 7 3HB GLN 7 1.328 1.091 8.585 44 1HG GLN 7 2HG GLN 7 1.130 2.476 10.540 45 2HG GLN 7 3HG GLN 7 2.773 2.150 9.944 46 1HE2 GLN 7 2HE2 GLN 7 3.201 5.723 9.004 47 2HE2 GLN 7 1HE2 GLN 7 3.559 4.139 8.349 48 H ALA 8 HN ALA 8 -0.181 1.792 5.827 49 HA ALA 8 HA ALA 8 0.517 -0.852 5.171 50 1HB ALA 8 1HB ALA 8 -1.744 0.076 4.881 51 2HB ALA 8 2HB ALA 8 -1.189 1.042 3.495 52 3HB ALA 8 3HB ALA 8 -1.176 -0.735 3.411 53 H MET 9 HN MET 9 1.297 2.141 3.297 54 HA MET 9 HA MET 9 2.569 0.699 1.170 55 1HB MET 9 2HB MET 9 3.232 3.546 2.092 56 2HB MET 9 3HB MET 9 3.531 2.845 0.503 57 1HG MET 9 2HG MET 9 1.170 2.839 0.051 58 2HG MET 9 3HG MET 9 0.821 3.517 1.640 59 1HE MET 9 2HE MET 9 -0.275 4.756 -0.978 60 2HE MET 9 3HE MET 9 -0.513 5.473 0.631 61 3HE MET 9 1HE MET 9 0.042 6.496 -0.715 62 H ALA 10 HN ALA 10 3.633 2.285 4.021 63 HA ALA 10 HA ALA 10 6.390 2.122 3.657 64 1HB ALA 10 2HB ALA 10 5.083 3.700 5.128 65 2HB ALA 10 3HB ALA 10 4.721 2.332 6.190 66 3HB ALA 10 1HB ALA 10 6.394 2.889 6.028 67 H SER 11 HN SER 11 4.081 -0.126 4.879 68 HA SER 11 HA SER 11 6.159 -1.914 6.010 69 1HB SER 11 2HB SER 11 4.428 -3.366 6.693 70 2HB SER 11 3HB SER 11 4.005 -1.717 7.175 71 HG SER 11 HG SER 11 2.385 -3.203 6.099 72 H CYS 12 HN CYS 12 4.561 -1.367 2.978 73 HA CYS 12 HA CYS 12 4.511 -2.409 1.047 74 1HB CYS 12 2HB CYS 12 7.232 -3.184 1.937 75 2HB CYS 12 3HB CYS 12 6.561 -4.039 0.544 76 H GLU 13 HN GLU 13 2.821 -3.248 2.844 77 HA GLU 13 HA GLU 13 2.501 -6.184 2.351 78 1HB GLU 13 2HB GLU 13 1.283 -4.360 4.467 79 2HB GLU 13 3HB GLU 13 0.940 -6.085 4.252 80 1HG GLU 13 2HG GLU 13 3.357 -6.562 4.667 81 2HG GLU 13 3HG GLU 13 3.628 -4.857 5.014 82 H HIS 14 HN HIS 14 1.680 -5.786 0.169 83 HA HIS 14 HA HIS 14 -0.378 -3.995 -0.504 84 1HB HIS 14 2HB HIS 14 -0.484 -5.054 -2.482 85 2HB HIS 14 3HB HIS 14 1.029 -5.767 -1.917 86 HD1 HIS 14 HD1 HIS 14 -2.771 -6.641 -2.233 87 HD2 HIS 14 HD2 HIS 14 1.019 -8.387 -1.741 88 HE1 HIS 14 HE1 HIS 14 -3.157 -9.149 -2.071 89 H THR 15 HN THR 15 -0.559 -7.018 1.288 90 HA THR 15 HA THR 15 -3.268 -7.508 0.833 91 HB THR 15 HB THR 15 -2.988 -8.878 2.983 92 HG1 THR 15 1HG THR 15 -1.469 -7.480 4.032 93 1HG2 THR 15 3HG2 THR 15 -2.269 -9.647 0.710 94 2HG2 THR 15 1HG2 THR 15 -0.620 -9.085 1.043 95 3HG2 THR 15 2HG2 THR 15 -1.325 -10.367 2.036 96 H MET 16 HN MET 16 -1.571 -5.342 3.165 97 HA MET 16 HA MET 16 -4.003 -4.691 4.638 98 1HB MET 16 2HB MET 16 -1.052 -4.416 4.913 99 2HB MET 16 3HB MET 16 -2.009 -3.123 5.547 100 1HG MET 16 2HG MET 16 -1.764 -4.551 7.328 101 2HG MET 16 3HG MET 16 -3.411 -4.894 6.779 102 1HE MET 16 1HE MET 16 -3.928 -7.033 5.140 103 2HE MET 16 2HE MET 16 -3.440 -8.537 5.943 104 3HE MET 16 3HE MET 16 -4.253 -7.263 6.874 105 H CYS 17 HN CYS 17 -2.975 -3.754 1.596 106 HA CYS 17 HA CYS 17 -3.012 -0.958 1.737 107 1HB CYS 17 2HB CYS 17 -3.530 -3.044 -0.357 108 2HB CYS 17 3HB CYS 17 -4.186 -1.502 -0.618 109 H GLY 18 HN GLY 18 -5.546 -2.938 2.823 110 1HA GLY 18 1HA GLY 18 -7.877 -1.592 1.838 111 2HA GLY 18 2HA GLY 18 -7.717 -2.496 3.354 112 OH TYR 19 OH TYR 19 -6.064 -3.596 8.892 113 H TYR 19 HN TYR 19 -5.402 -0.751 4.302 114 HA TYR 19 HA TYR 19 -6.990 1.331 5.519 115 1HB TYR 19 2HB TYR 19 -3.973 0.959 5.407 116 2HB TYR 19 3HB TYR 19 -4.873 2.033 6.470 117 HD1 TYR 19 HD2 TYR 19 -6.976 0.691 7.706 118 HD2 TYR 19 HD1 TYR 19 -3.260 -1.049 6.410 119 HE1 TYR 19 HE2 TYR 19 -7.560 -1.404 8.852 120 HE2 TYR 19 HE1 TYR 19 -3.707 -3.021 7.844 121 HH TYR 19 HH TYR 19 -7.028 -3.692 8.869 122 H CYS 20 HN CYS 20 -5.761 1.159 2.390 123 HA CYS 20 HA CYS 20 -5.836 4.129 2.068 124 1HB CYS 20 2HB CYS 20 -4.568 2.003 0.308 125 2HB CYS 20 3HB CYS 20 -4.695 3.705 -0.026 126 H GLN 21 HN GLN 21 -7.279 4.688 0.172 127 HA GLN 21 HA GLN 21 -8.881 2.488 -0.957 128 1HB GLN 21 2HB GLN 21 -11.002 3.298 -0.312 129 2HB GLN 21 3HB GLN 21 -10.023 3.103 1.140 130 1HG GLN 21 2HG GLN 21 -9.499 5.649 0.839 131 2HG GLN 21 3HG GLN 21 -10.954 5.638 -0.169 132 1HE2 GLN 21 2HE2 GLN 21 -11.268 5.659 3.868 133 2HE2 GLN 21 1HE2 GLN 21 -9.754 5.823 3.009 134 H GLY 22 HN GLY 22 -10.281 3.287 -2.774 135 1HA GLY 22 1HA GLY 22 -10.410 4.371 -4.788 136 2HA GLY 22 2HA GLY 22 -10.073 5.830 -3.839 137 HA PRO 23 HA PRO 23 -6.536 5.786 -6.811 138 1HB PRO 23 2HB PRO 23 -6.032 8.207 -5.038 139 2HB PRO 23 3HB PRO 23 -5.775 8.051 -6.792 140 1HG PRO 23 2HG PRO 23 -7.995 9.305 -5.857 141 2HG PRO 23 3HG PRO 23 -8.145 8.122 -7.202 142 1HD PRO 23 2HD PRO 23 -8.705 7.709 -4.260 143 2HD PRO 23 3HD PRO 23 -9.652 7.190 -5.686 144 H LEU 24 HN LEU 24 -6.398 6.452 -3.310 145 HA LEU 24 HA LEU 24 -3.652 5.921 -3.088 146 1HB LEU 24 2HB LEU 24 -5.918 6.173 -1.117 147 2HB LEU 24 3HB LEU 24 -4.310 5.678 -0.582 148 HG LEU 24 HG LEU 24 -4.761 8.190 -2.159 149 1HD1 LEU 24 1HD1 LEU 24 -5.858 8.126 0.091 150 2HD1 LEU 24 2HD1 LEU 24 -4.262 7.765 0.805 151 3HD1 LEU 24 3HD1 LEU 24 -4.547 9.306 -0.044 152 1HD2 LEU 24 3HD2 LEU 24 -2.367 6.978 -0.723 153 2HD2 LEU 24 1HD2 LEU 24 -2.447 7.508 -2.422 154 3HD2 LEU 24 2HD2 LEU 24 -2.470 8.701 -1.134 155 OH TYR 25 OH TYR 25 -6.371 -4.400 -3.836 156 H TYR 25 HN TYR 25 -6.393 3.713 -3.164 157 HA TYR 25 HA TYR 25 -5.005 1.467 -1.936 158 1HB TYR 25 2HB TYR 25 -7.457 1.472 -2.194 159 2HB TYR 25 3HB TYR 25 -7.314 1.609 -3.943 160 HD1 TYR 25 HD2 TYR 25 -6.059 -0.661 -1.222 161 HD2 TYR 25 HD1 TYR 25 -8.155 -0.373 -4.910 162 HE1 TYR 25 HE2 TYR 25 -5.708 -3.115 -1.603 163 HE2 TYR 25 HE1 TYR 25 -7.780 -2.784 -5.352 164 HH TYR 25 HH TYR 25 -5.744 -4.812 -3.223 165 H MET 26 HN MET 26 -5.539 2.581 -5.359 166 HA MET 26 HA MET 26 -3.884 0.497 -6.383 167 1HB MET 26 2HB MET 26 -5.090 3.053 -7.469 168 2HB MET 26 3HB MET 26 -3.825 2.216 -8.369 169 1HG MET 26 2HG MET 26 -5.957 1.295 -9.098 170 2HG MET 26 3HG MET 26 -5.088 0.078 -8.188 171 1HE MET 26 2HE MET 26 -7.771 -0.648 -8.819 172 2HE MET 26 3HE MET 26 -6.935 -1.532 -7.523 173 3HE MET 26 1HE MET 26 -8.620 -1.000 -7.294 174 H THR 27 HN THR 27 -3.171 3.738 -5.173 175 HA THR 27 HA THR 27 -0.504 3.766 -6.176 176 HB THR 27 HB THR 27 -1.961 5.251 -4.023 177 HG1 THR 27 1HG THR 27 -2.123 5.756 -6.327 178 1HG2 THR 27 2HG2 THR 27 0.406 5.131 -3.204 179 2HG2 THR 27 3HG2 THR 27 0.945 5.750 -4.774 180 3HG2 THR 27 1HG2 THR 27 -0.049 6.754 -3.695 181 H CYS 28 HN CYS 28 -1.737 3.029 -2.869 182 HA CYS 28 HA CYS 28 0.779 2.163 -1.909 183 1HB CYS 28 2HB CYS 28 -0.418 1.240 -0.061 184 2HB CYS 28 3HB CYS 28 -1.329 2.665 -0.611 185 H ILE 29 HN ILE 29 -1.643 0.478 -4.017 186 HA ILE 29 HA ILE 29 -0.456 -2.013 -3.599 187 HB ILE 29 HB ILE 29 -2.154 -0.946 -5.853 188 1HG1 ILE 29 2HG1 ILE 29 -3.280 -1.568 -3.689 189 2HG1 ILE 29 3HG1 ILE 29 -3.791 -2.533 -5.069 190 1HG2 ILE 29 3HG2 ILE 29 -0.685 -3.574 -5.683 191 2HG2 ILE 29 1HG2 ILE 29 -2.158 -3.376 -6.660 192 3HG2 ILE 29 2HG2 ILE 29 -0.710 -2.423 -7.022 193 1HD1 ILE 29 3HD1 ILE 29 -2.239 -4.356 -4.264 194 2HD1 ILE 29 1HD1 ILE 29 -1.870 -3.348 -2.849 195 3HD1 ILE 29 2HD1 ILE 29 -3.510 -3.908 -3.108 196 H GLY 30 HN GLY 30 -0.040 0.360 -6.188 197 1HA GLY 30 1HA GLY 30 2.008 -0.631 -7.719 198 2HA GLY 30 2HA GLY 30 1.870 1.081 -7.245 199 H ILE 31 HN ILE 31 2.348 1.054 -4.589 200 HA ILE 31 HA ILE 31 5.244 0.780 -4.514 201 HB ILE 31 HB ILE 31 3.042 1.575 -2.530 202 1HG1 ILE 31 2HG1 ILE 31 5.520 3.085 -3.537 203 2HG1 ILE 31 3HG1 ILE 31 3.982 3.089 -4.386 204 1HG2 ILE 31 2HG2 ILE 31 6.006 1.092 -1.988 205 2HG2 ILE 31 3HG2 ILE 31 5.026 2.148 -0.969 206 3HG2 ILE 31 1HG2 ILE 31 4.627 0.446 -1.084 207 1HD1 ILE 31 1HD1 ILE 31 2.839 4.022 -2.419 208 2HD1 ILE 31 2HD1 ILE 31 4.402 4.168 -1.579 209 3HD1 ILE 31 3HD1 ILE 31 4.109 5.076 -3.067 210 H THR 32 HN THR 32 2.706 -0.825 -2.568 211 HA THR 32 HA THR 32 4.552 -2.497 -1.262 212 HB THR 32 HB THR 32 2.576 -3.744 -0.509 213 HG1 THR 32 1HG THR 32 1.237 -2.047 -2.354 214 1HG2 THR 32 1HG2 THR 32 3.225 -1.059 -0.037 215 2HG2 THR 32 2HG2 THR 32 1.475 -1.029 -0.259 216 3HG2 THR 32 3HG2 THR 32 2.179 -2.096 0.956 217 H THR 33 HN THR 33 3.018 -2.980 -4.330 218 HA THR 33 HA THR 33 3.840 -5.823 -4.355 219 HB THR 33 HB THR 33 2.381 -6.186 -6.116 220 HG1 THR 33 1HG THR 33 1.954 -3.362 -6.101 221 1HG2 THR 33 3HG2 THR 33 1.065 -4.457 -4.027 222 2HG2 THR 33 1HG2 THR 33 0.244 -5.576 -5.114 223 3HG2 THR 33 2HG2 THR 33 1.439 -6.212 -3.987 224 H ASP 34 HN ASP 34 5.332 -2.880 -4.840 225 HA ASP 34 HA ASP 34 6.619 -3.276 -7.357 226 1HB ASP 34 2HB ASP 34 6.747 -1.120 -6.193 227 2HB ASP 34 3HB ASP 34 7.548 -1.887 -4.815 228 HA PRO 35 HA PRO 35 8.995 -6.880 -5.890 229 1HB PRO 35 2HB PRO 35 10.781 -7.108 -7.994 230 2HB PRO 35 3HB PRO 35 9.116 -7.751 -7.988 231 1HG PRO 35 2HG PRO 35 10.107 -5.159 -9.183 232 2HG PRO 35 3HG PRO 35 8.997 -6.354 -9.900 233 1HD PRO 35 2HD PRO 35 8.102 -4.089 -8.734 234 2HD PRO 35 3HD PRO 35 7.177 -5.595 -8.537 235 H GLU 36 HN GLU 36 10.424 -3.741 -7.053 236 HA GLU 36 HA GLU 36 12.932 -4.210 -5.830 237 1HB GLU 36 2HB GLU 36 11.567 -1.707 -6.937 238 2HB GLU 36 3HB GLU 36 13.264 -1.951 -6.587 239 1HG GLU 36 2HG GLU 36 13.370 -3.760 -8.225 240 2HG GLU 36 3HG GLU 36 11.679 -3.535 -8.649 241 H CYS 37 HN CYS 37 10.058 -3.622 -4.375 242 HA CYS 37 HA CYS 37 10.492 -1.414 -2.717 243 1HB CYS 37 2HB CYS 37 8.302 -2.317 -2.713 244 2HB CYS 37 3HB CYS 37 8.839 -3.831 -1.938 245 H GLY 38 HN GLY 38 12.417 -1.123 -1.852 246 1HA GLY 38 1HA GLY 38 14.180 -1.268 -0.387 247 2HA GLY 38 2HA GLY 38 13.057 -2.077 0.724 248 H LEU 39 HN LEU 39 14.136 -3.136 -2.533 249 HA LEU 39 HA LEU 39 14.414 -5.768 -1.507 250 1HB LEU 39 2HB LEU 39 13.734 -4.852 -3.822 251 2HB LEU 39 3HB LEU 39 15.453 -4.933 -4.208 252 HG LEU 39 HG LEU 39 13.914 -6.800 -4.925 253 1HD1 LEU 39 2HD1 LEU 39 16.304 -7.590 -3.270 254 2HD1 LEU 39 3HD1 LEU 39 15.460 -8.663 -4.384 255 3HD1 LEU 39 1HD1 LEU 39 16.257 -7.198 -4.992 256 1HD2 LEU 39 1HD2 LEU 39 12.637 -6.830 -2.725 257 2HD2 LEU 39 2HD2 LEU 39 13.004 -8.367 -3.500 258 3HD2 LEU 39 3HD2 LEU 39 13.965 -7.858 -2.109 259 HA PRO 40 HA PRO 40 18.928 -5.345 -0.777 260 1HB PRO 40 2HB PRO 40 19.107 -8.261 -0.343 261 2HB PRO 40 3HB PRO 40 19.383 -6.932 0.791 262 1HG PRO 40 2HG PRO 40 17.199 -8.623 0.943 263 2HG PRO 40 3HG PRO 40 17.153 -6.924 1.480 264 1HD PRO 40 2HD PRO 40 16.210 -8.063 -1.145 265 2HD PRO 40 3HD PRO 40 15.389 -6.922 -0.070 Start of MODEL 10 Raw file had 265 H/Q atoms Start of MODEL 10 1 1H ASP 1 3HN ASP 1 -8.901 -0.043 9.556 2 2H ASP 1 1HN ASP 1 -9.616 -0.639 10.974 3 3H ASP 1 2HN ASP 1 -10.462 0.216 9.897 4 HA ASP 1 HA ASP 1 -9.483 2.083 10.168 5 1HB ASP 1 2HB ASP 1 -10.083 1.338 13.025 6 2HB ASP 1 3HB ASP 1 -10.408 2.859 12.191 7 HA PRO 2 HA PRO 2 -5.761 2.178 13.091 8 1HB PRO 2 2HB PRO 2 -4.541 -0.195 13.719 9 2HB PRO 2 3HB PRO 2 -5.899 0.466 14.682 10 1HG PRO 2 2HG PRO 2 -5.959 -1.744 12.658 11 2HG PRO 2 3HG PRO 2 -6.909 -1.583 14.161 12 1HD PRO 2 2HD PRO 2 -7.733 -0.917 11.514 13 2HD PRO 2 3HD PRO 2 -8.585 -0.308 12.981 14 H MET 3 HN MET 3 -3.454 1.994 12.536 15 HA MET 3 HA MET 3 -1.744 1.969 11.152 16 1HB MET 3 2HB MET 3 -2.172 -0.533 10.876 17 2HB MET 3 3HB MET 3 -3.039 -0.123 9.380 18 1HG MET 3 2HG MET 3 -1.018 1.215 8.710 19 2HG MET 3 3HG MET 3 -0.157 0.484 10.081 20 1HE MET 3 2HE MET 3 0.487 -2.029 10.021 21 2HE MET 3 3HE MET 3 -1.116 -2.635 9.518 22 3HE MET 3 1HE MET 3 0.352 -3.074 8.597 23 H THR 4 HN THR 4 -1.164 3.418 9.571 24 HA THR 4 HA THR 4 -3.331 4.755 8.081 25 HB THR 4 HB THR 4 -1.708 6.409 7.684 26 HG1 THR 4 1HG THR 4 0.362 6.228 8.243 27 1HG2 THR 4 2HG2 THR 4 -2.867 6.305 9.926 28 2HG2 THR 4 3HG2 THR 4 -1.427 5.512 10.595 29 3HG2 THR 4 1HG2 THR 4 -1.312 7.157 9.959 30 H CYS 5 HN CYS 5 -3.188 5.220 5.900 31 HA CYS 5 HA CYS 5 -2.495 3.233 4.101 32 1HB CYS 5 2HB CYS 5 -3.856 5.159 3.479 33 2HB CYS 5 3HB CYS 5 -2.499 6.262 3.722 34 H GLU 6 HN GLU 6 -0.480 5.958 5.267 35 HA GLU 6 HA GLU 6 1.791 5.335 3.597 36 1HB GLU 6 2HB GLU 6 1.756 7.450 4.817 37 2HB GLU 6 3HB GLU 6 1.795 6.596 6.372 38 1HG GLU 6 2HG GLU 6 3.977 7.516 5.817 39 2HG GLU 6 3HG GLU 6 4.082 5.760 5.783 40 H GLN 7 HN GLN 7 0.969 4.379 6.969 41 HA GLN 7 HA GLN 7 3.187 2.713 7.364 42 1HB GLN 7 2HB GLN 7 0.399 2.795 8.453 43 2HB GLN 7 3HB GLN 7 1.382 1.329 8.680 44 1HG GLN 7 2HG GLN 7 1.530 2.617 10.570 45 2HG GLN 7 3HG GLN 7 3.113 2.580 9.770 46 1HE2 GLN 7 2HE2 GLN 7 2.839 6.203 9.000 47 2HE2 GLN 7 1HE2 GLN 7 3.205 4.735 8.100 48 H ALA 8 HN ALA 8 0.027 1.732 5.815 49 HA ALA 8 HA ALA 8 0.747 -0.975 5.510 50 1HB ALA 8 3HB ALA 8 -1.485 0.159 4.969 51 2HB ALA 8 1HB ALA 8 -0.812 0.550 3.389 52 3HB ALA 8 2HB ALA 8 -0.957 -1.151 3.888 53 H MET 9 HN MET 9 1.297 1.749 3.302 54 HA MET 9 HA MET 9 2.596 0.341 1.184 55 1HB MET 9 2HB MET 9 1.371 2.501 1.219 56 2HB MET 9 3HB MET 9 2.760 3.238 2.052 57 1HG MET 9 2HG MET 9 4.154 2.625 0.044 58 2HG MET 9 3HG MET 9 2.680 2.095 -0.758 59 1HE MET 9 1HE MET 9 0.577 3.824 -1.136 60 2HE MET 9 2HE MET 9 0.649 4.501 0.510 61 3HE MET 9 3HE MET 9 0.692 5.565 -0.903 62 H ALA 10 HN ALA 10 3.763 2.035 4.014 63 HA ALA 10 HA ALA 10 6.600 1.893 3.546 64 1HB ALA 10 3HB ALA 10 5.403 3.587 4.939 65 2HB ALA 10 1HB ALA 10 4.994 2.301 6.083 66 3HB ALA 10 2HB ALA 10 6.694 2.752 5.805 67 H SER 11 HN SER 11 4.139 -0.148 4.925 68 HA SER 11 HA SER 11 6.030 -2.157 5.965 69 1HB SER 11 2HB SER 11 2.989 -2.203 5.813 70 2HB SER 11 3HB SER 11 4.025 -3.332 6.716 71 HG SER 11 HG SER 11 3.884 -0.536 7.108 72 H CYS 12 HN CYS 12 4.358 -1.457 2.919 73 HA CYS 12 HA CYS 12 4.738 -2.417 0.933 74 1HB CYS 12 2HB CYS 12 6.808 -4.146 2.313 75 2HB CYS 12 3HB CYS 12 6.521 -4.044 0.576 76 H GLU 13 HN GLU 13 2.780 -3.536 3.019 77 HA GLU 13 HA GLU 13 2.417 -6.301 1.965 78 1HB GLU 13 2HB GLU 13 0.662 -6.293 3.882 79 2HB GLU 13 3HB GLU 13 2.373 -6.581 4.184 80 1HG GLU 13 2HG GLU 13 2.685 -4.309 4.991 81 2HG GLU 13 3HG GLU 13 0.985 -3.917 4.650 82 H HIS 14 HN HIS 14 1.376 -6.120 0.061 83 HA HIS 14 HA HIS 14 -0.567 -4.101 -0.632 84 1HB HIS 14 2HB HIS 14 -0.705 -5.157 -2.602 85 2HB HIS 14 3HB HIS 14 0.754 -5.971 -2.063 86 HD1 HIS 14 HD1 HIS 14 -3.129 -6.637 -1.993 87 HD2 HIS 14 HD2 HIS 14 0.607 -8.568 -2.183 88 HE1 HIS 14 HE1 HIS 14 -3.605 -9.118 -2.135 89 H THR 15 HN THR 15 -0.642 -7.107 1.186 90 HA THR 15 HA THR 15 -3.353 -7.730 0.870 91 HB THR 15 HB THR 15 -2.912 -9.146 2.887 92 HG1 THR 15 1HG THR 15 -0.823 -8.962 3.824 93 1HG2 THR 15 2HG2 THR 15 -0.583 -9.113 0.876 94 2HG2 THR 15 3HG2 THR 15 -1.016 -10.420 1.969 95 3HG2 THR 15 1HG2 THR 15 -2.139 -9.945 0.672 96 H MET 16 HN MET 16 -1.731 -5.310 2.890 97 HA MET 16 HA MET 16 -4.228 -4.690 4.344 98 1HB MET 16 2HB MET 16 -1.320 -4.742 4.914 99 2HB MET 16 3HB MET 16 -2.128 -3.311 5.461 100 1HG MET 16 2HG MET 16 -2.265 -5.106 7.193 101 2HG MET 16 3HG MET 16 -3.854 -4.612 6.574 102 1HE MET 16 3HE MET 16 -4.593 -6.759 8.057 103 2HE MET 16 1HE MET 16 -5.589 -6.239 6.670 104 3HE MET 16 2HE MET 16 -5.266 -7.957 6.924 105 H CYS 17 HN CYS 17 -3.303 -3.905 1.417 106 HA CYS 17 HA CYS 17 -2.939 -1.111 1.479 107 1HB CYS 17 2HB CYS 17 -3.789 -3.159 -0.518 108 2HB CYS 17 3HB CYS 17 -4.420 -1.580 -0.771 109 H GLY 18 HN GLY 18 -5.719 -2.917 2.535 110 1HA GLY 18 1HA GLY 18 -7.778 -1.118 1.758 111 2HA GLY 18 2HA GLY 18 -7.824 -2.272 3.097 112 OH TYR 19 OH TYR 19 -4.766 -3.604 9.279 113 H TYR 19 HN TYR 19 -5.195 -0.712 4.145 114 HA TYR 19 HA TYR 19 -6.621 1.247 5.740 115 1HB TYR 19 2HB TYR 19 -3.662 0.850 5.186 116 2HB TYR 19 3HB TYR 19 -4.336 1.887 6.435 117 HD1 TYR 19 HD2 TYR 19 -6.360 0.388 7.807 118 HD2 TYR 19 HD1 TYR 19 -2.633 -1.052 6.220 119 HE1 TYR 19 HE2 TYR 19 -6.599 -1.699 9.110 120 HE2 TYR 19 HE1 TYR 19 -2.684 -2.903 7.792 121 HH TYR 19 HH TYR 19 -4.033 -4.195 9.076 122 H CYS 20 HN CYS 20 -4.864 1.271 2.678 123 HA CYS 20 HA CYS 20 -5.252 4.183 2.163 124 1HB CYS 20 2HB CYS 20 -4.388 1.961 0.282 125 2HB CYS 20 3HB CYS 20 -4.412 3.666 -0.009 126 H GLN 21 HN GLN 21 -6.515 4.455 -0.074 127 HA GLN 21 HA GLN 21 -8.657 2.605 -0.564 128 1HB GLN 21 2HB GLN 21 -10.487 4.022 0.103 129 2HB GLN 21 3HB GLN 21 -9.565 3.594 1.511 130 1HG GLN 21 2HG GLN 21 -8.486 5.766 1.615 131 2HG GLN 21 3HG GLN 21 -9.155 6.260 0.052 132 1HE2 GLN 21 2HE2 GLN 21 -12.587 6.373 1.441 133 2HE2 GLN 21 1HE2 GLN 21 -11.761 5.662 0.056 134 H GLY 22 HN GLY 22 -10.304 3.909 -2.042 135 1HA GLY 22 1HA GLY 22 -10.597 5.087 -4.011 136 2HA GLY 22 2HA GLY 22 -9.776 6.332 -3.095 137 HA PRO 23 HA PRO 23 -6.855 5.628 -6.589 138 1HB PRO 23 2HB PRO 23 -5.378 7.924 -6.337 139 2HB PRO 23 3HB PRO 23 -6.992 7.866 -7.101 140 1HG PRO 23 2HG PRO 23 -6.320 8.684 -4.267 141 2HG PRO 23 3HG PRO 23 -7.372 9.528 -5.428 142 1HD PRO 23 2HD PRO 23 -8.319 7.861 -3.491 143 2HD PRO 23 3HD PRO 23 -9.133 7.969 -5.083 144 H LEU 24 HN LEU 24 -6.155 6.570 -3.218 145 HA LEU 24 HA LEU 24 -3.406 5.935 -3.262 146 1HB LEU 24 2HB LEU 24 -5.454 6.179 -1.039 147 2HB LEU 24 3HB LEU 24 -3.830 5.571 -0.724 148 HG LEU 24 HG LEU 24 -4.385 8.294 -1.902 149 1HD1 LEU 24 1HD1 LEU 24 -5.016 7.818 0.514 150 2HD1 LEU 24 2HD1 LEU 24 -3.315 7.422 0.812 151 3HD1 LEU 24 3HD1 LEU 24 -3.747 9.057 0.299 152 1HD2 LEU 24 3HD2 LEU 24 -1.861 6.776 -1.079 153 2HD2 LEU 24 1HD2 LEU 24 -2.188 7.559 -2.648 154 3HD2 LEU 24 2HD2 LEU 24 -1.932 8.547 -1.203 155 OH TYR 25 OH TYR 25 -6.828 -4.260 -2.853 156 H TYR 25 HN TYR 25 -6.246 3.878 -2.877 157 HA TYR 25 HA TYR 25 -4.916 1.479 -1.997 158 1HB TYR 25 2HB TYR 25 -7.386 1.801 -2.155 159 2HB TYR 25 3HB TYR 25 -7.277 1.783 -3.909 160 HD1 TYR 25 HD2 TYR 25 -6.903 -0.213 -0.798 161 HD2 TYR 25 HD1 TYR 25 -7.030 -0.318 -5.105 162 HE1 TYR 25 HE2 TYR 25 -6.851 -2.694 -0.742 163 HE2 TYR 25 HE1 TYR 25 -7.043 -2.806 -5.032 164 HH TYR 25 HH TYR 25 -7.734 -4.574 -2.995 165 H MET 26 HN MET 26 -5.503 2.745 -5.359 166 HA MET 26 HA MET 26 -4.053 0.548 -6.498 167 1HB MET 26 2HB MET 26 -5.247 3.091 -7.510 168 2HB MET 26 3HB MET 26 -3.784 2.569 -8.361 169 1HG MET 26 2HG MET 26 -4.676 0.304 -8.592 170 2HG MET 26 3HG MET 26 -6.187 0.810 -7.810 171 1HE MET 26 2HE MET 26 -5.663 -0.826 -10.425 172 2HE MET 26 3HE MET 26 -7.304 -0.495 -9.822 173 3HE MET 26 1HE MET 26 -6.895 -0.188 -11.523 174 H THR 27 HN THR 27 -3.048 3.707 -5.252 175 HA THR 27 HA THR 27 -0.436 3.446 -6.331 176 HB THR 27 HB THR 27 -1.684 5.236 -4.287 177 HG1 THR 27 1HG THR 27 -1.346 5.262 -6.870 178 1HG2 THR 27 3HG2 THR 27 1.287 5.161 -4.955 179 2HG2 THR 27 1HG2 THR 27 0.459 6.527 -4.175 180 3HG2 THR 27 2HG2 THR 27 0.547 4.975 -3.352 181 H CYS 28 HN CYS 28 -1.614 2.762 -3.014 182 HA CYS 28 HA CYS 28 0.888 1.792 -2.102 183 1HB CYS 28 2HB CYS 28 -0.314 0.918 -0.245 184 2HB CYS 28 3HB CYS 28 -1.124 2.406 -0.778 185 H ILE 29 HN ILE 29 -1.749 0.286 -4.087 186 HA ILE 29 HA ILE 29 -0.673 -2.264 -3.755 187 HB ILE 29 HB ILE 29 -2.403 -1.086 -5.945 188 1HG1 ILE 29 2HG1 ILE 29 -3.466 -1.668 -3.724 189 2HG1 ILE 29 3HG1 ILE 29 -4.097 -2.578 -5.092 190 1HG2 ILE 29 3HG2 ILE 29 -1.119 -3.823 -5.807 191 2HG2 ILE 29 1HG2 ILE 29 -2.583 -3.502 -6.763 192 3HG2 ILE 29 2HG2 ILE 29 -1.063 -2.665 -7.127 193 1HD1 ILE 29 1HD1 ILE 29 -2.648 -4.511 -4.427 194 2HD1 ILE 29 2HD1 ILE 29 -2.099 -3.565 -3.030 195 3HD1 ILE 29 3HD1 ILE 29 -3.795 -3.998 -3.178 196 H GLY 30 HN GLY 30 -0.212 0.049 -6.452 197 1HA GLY 30 1HA GLY 30 1.587 -1.431 -7.940 198 2HA GLY 30 2HA GLY 30 1.633 0.332 -7.850 199 H ILE 31 HN ILE 31 2.303 0.560 -5.063 200 HA ILE 31 HA ILE 31 5.181 0.176 -5.187 201 HB ILE 31 HB ILE 31 3.171 1.324 -3.225 202 1HG1 ILE 31 2HG1 ILE 31 5.761 2.460 -4.398 203 2HG1 ILE 31 3HG1 ILE 31 4.224 2.504 -5.269 204 1HG2 ILE 31 2HG2 ILE 31 6.065 0.598 -2.651 205 2HG2 ILE 31 3HG2 ILE 31 5.226 1.874 -1.763 206 3HG2 ILE 31 1HG2 ILE 31 4.630 0.228 -1.665 207 1HD1 ILE 31 2HD1 ILE 31 3.161 3.704 -3.374 208 2HD1 ILE 31 3HD1 ILE 31 4.756 3.836 -2.595 209 3HD1 ILE 31 1HD1 ILE 31 4.468 4.610 -4.156 210 H THR 32 HN THR 32 2.679 -1.174 -2.923 211 HA THR 32 HA THR 32 4.541 -2.855 -1.604 212 HB THR 32 HB THR 32 2.555 -4.104 -0.827 213 HG1 THR 32 1HG THR 32 1.216 -2.378 -2.637 214 1HG2 THR 32 1HG2 THR 32 3.248 -1.409 -0.281 215 2HG2 THR 32 2HG2 THR 32 1.495 -1.372 -0.467 216 3HG2 THR 32 3HG2 THR 32 2.214 -2.444 0.718 217 H THR 33 HN THR 33 2.515 -3.496 -4.457 218 HA THR 33 HA THR 33 3.394 -6.229 -4.663 219 HB THR 33 HB THR 33 1.903 -6.374 -6.547 220 HG1 THR 33 1HG THR 33 2.227 -4.377 -7.569 221 1HG2 THR 33 3HG2 THR 33 1.049 -6.429 -4.262 222 2HG2 THR 33 1HG2 THR 33 0.636 -4.706 -4.401 223 3HG2 THR 33 2HG2 THR 33 -0.125 -5.901 -5.463 224 H ASP 34 HN ASP 34 5.142 -3.467 -5.097 225 HA ASP 34 HA ASP 34 6.659 -4.392 -7.456 226 1HB ASP 34 2HB ASP 34 6.566 -2.176 -7.838 227 2HB ASP 34 3HB ASP 34 6.102 -1.787 -6.203 228 HA PRO 35 HA PRO 35 9.684 -6.124 -4.622 229 1HB PRO 35 2HB PRO 35 11.943 -6.141 -6.186 230 2HB PRO 35 3HB PRO 35 10.568 -7.258 -6.398 231 1HG PRO 35 2HG PRO 35 11.112 -4.679 -7.907 232 2HG PRO 35 3HG PRO 35 10.690 -6.274 -8.596 233 1HD PRO 35 2HD PRO 35 8.804 -4.376 -8.232 234 2HD PRO 35 3HD PRO 35 8.433 -6.077 -7.855 235 H GLU 36 HN GLU 36 10.290 -3.038 -6.306 236 HA GLU 36 HA GLU 36 12.617 -2.435 -4.827 237 1HB GLU 36 2HB GLU 36 11.737 -1.684 -7.185 238 2HB GLU 36 3HB GLU 36 10.982 -0.354 -6.301 239 1HG GLU 36 2HG GLU 36 13.205 0.365 -5.507 240 2HG GLU 36 3HG GLU 36 13.890 -1.178 -6.018 241 H CYS 37 HN CYS 37 9.573 -2.592 -3.742 242 HA CYS 37 HA CYS 37 9.335 -0.329 -1.965 243 1HB CYS 37 2HB CYS 37 7.520 -1.837 -2.691 244 2HB CYS 37 3HB CYS 37 8.112 -3.083 -1.597 245 H GLY 38 HN GLY 38 11.484 -0.104 -1.281 246 1HA GLY 38 1HA GLY 38 13.000 -0.099 0.454 247 2HA GLY 38 2HA GLY 38 11.961 -1.218 1.352 248 H LEU 39 HN LEU 39 14.155 -1.132 -1.495 249 HA LEU 39 HA LEU 39 14.584 -4.009 -1.259 250 1HB LEU 39 2HB LEU 39 13.954 -2.841 -3.306 251 2HB LEU 39 3HB LEU 39 15.583 -2.189 -3.432 252 HG LEU 39 HG LEU 39 15.060 -4.157 -4.772 253 1HD1 LEU 39 1HD1 LEU 39 17.390 -3.625 -4.088 254 2HD1 LEU 39 2HD1 LEU 39 17.253 -4.887 -2.850 255 3HD1 LEU 39 3HD1 LEU 39 17.098 -5.315 -4.555 256 1HD2 LEU 39 3HD2 LEU 39 13.557 -5.403 -3.313 257 2HD2 LEU 39 1HD2 LEU 39 14.828 -6.390 -4.038 258 3HD2 LEU 39 2HD2 LEU 39 14.933 -5.933 -2.338 259 HA PRO 40 HA PRO 40 18.692 -2.799 0.425 260 1HB PRO 40 2HB PRO 40 19.220 -5.006 1.859 261 2HB PRO 40 3HB PRO 40 17.786 -4.019 2.231 262 1HG PRO 40 2HG PRO 40 17.977 -6.575 0.683 263 2HG PRO 40 3HG PRO 40 16.762 -6.130 1.902 264 1HD PRO 40 2HD PRO 40 16.563 -5.852 -0.925 265 2HD PRO 40 3HD PRO 40 15.454 -5.105 0.214 Start of MODEL 11 Raw file had 265 H/Q atoms Start of MODEL 11 1 1H ASP 1 3HN ASP 1 -2.394 -2.985 14.587 2 2H ASP 1 1HN ASP 1 -1.478 -2.187 15.710 3 3H ASP 1 2HN ASP 1 -2.694 -3.201 16.184 4 HA ASP 1 HA ASP 1 -4.259 -1.732 15.980 5 1HB ASP 1 2HB ASP 1 -3.658 0.487 16.445 6 2HB ASP 1 3HB ASP 1 -2.233 -0.377 16.989 7 HA PRO 2 HA PRO 2 -5.299 -1.032 11.760 8 1HB PRO 2 2HB PRO 2 -7.095 1.037 11.844 9 2HB PRO 2 3HB PRO 2 -7.474 -0.659 12.246 10 1HG PRO 2 2HG PRO 2 -6.864 1.603 14.135 11 2HG PRO 2 3HG PRO 2 -8.108 0.356 14.318 12 1HD PRO 2 2HD PRO 2 -5.687 0.254 15.583 13 2HD PRO 2 3HD PRO 2 -6.500 -1.242 15.039 14 H MET 3 HN MET 3 -3.451 -0.442 10.962 15 HA MET 3 HA MET 3 -1.865 1.837 11.427 16 1HB MET 3 2HB MET 3 -0.465 0.893 9.966 17 2HB MET 3 3HB MET 3 -1.355 -0.496 10.526 18 1HG MET 3 2HG MET 3 -2.896 -0.246 8.586 19 2HG MET 3 3HG MET 3 -1.899 1.036 7.953 20 1HE MET 3 1HE MET 3 -1.993 -2.735 8.756 21 2HE MET 3 2HE MET 3 -0.527 -3.312 7.923 22 3HE MET 3 3HE MET 3 -0.370 -2.389 9.440 23 H THR 4 HN THR 4 -1.194 3.356 9.610 24 HA THR 4 HA THR 4 -3.566 4.616 8.410 25 HB THR 4 HB THR 4 -1.990 6.327 7.799 26 HG1 THR 4 1HG THR 4 0.189 5.725 9.044 27 1HG2 THR 4 3HG2 THR 4 -2.971 6.306 10.147 28 2HG2 THR 4 1HG2 THR 4 -1.485 5.526 10.716 29 3HG2 THR 4 2HG2 THR 4 -1.420 7.162 10.029 30 H CYS 5 HN CYS 5 -3.637 5.194 6.214 31 HA CYS 5 HA CYS 5 -2.968 3.359 4.236 32 1HB CYS 5 2HB CYS 5 -4.445 5.157 3.757 33 2HB CYS 5 3HB CYS 5 -3.234 6.384 4.154 34 H GLU 6 HN GLU 6 -0.904 6.020 5.545 35 HA GLU 6 HA GLU 6 1.330 5.609 3.840 36 1HB GLU 6 2HB GLU 6 1.293 7.492 5.406 37 2HB GLU 6 3HB GLU 6 1.152 6.436 6.797 38 1HG GLU 6 2HG GLU 6 3.543 5.638 6.107 39 2HG GLU 6 3HG GLU 6 3.558 7.077 5.079 40 H GLN 7 HN GLN 7 0.686 4.269 7.143 41 HA GLN 7 HA GLN 7 2.890 2.580 7.327 42 1HB GLN 7 2HB GLN 7 0.096 2.400 8.485 43 2HB GLN 7 3HB GLN 7 1.242 1.066 8.636 44 1HG GLN 7 2HG GLN 7 1.093 2.586 10.562 45 2HG GLN 7 3HG GLN 7 2.713 2.236 9.958 46 1HE2 GLN 7 2HE2 GLN 7 3.262 5.696 8.820 47 2HE2 GLN 7 1HE2 GLN 7 3.586 4.056 8.362 48 H ALA 8 HN ALA 8 -0.267 1.745 5.824 49 HA ALA 8 HA ALA 8 0.483 -0.907 5.159 50 1HB ALA 8 3HB ALA 8 -1.788 -0.101 4.905 51 2HB ALA 8 1HB ALA 8 -1.313 0.942 3.548 52 3HB ALA 8 2HB ALA 8 -1.197 -0.830 3.406 53 H MET 9 HN MET 9 1.148 2.136 3.284 54 HA MET 9 HA MET 9 2.510 0.754 1.182 55 1HB MET 9 2HB MET 9 3.121 3.609 2.164 56 2HB MET 9 3HB MET 9 3.490 2.924 0.585 57 1HG MET 9 2HG MET 9 1.197 2.960 -0.016 58 2HG MET 9 3HG MET 9 0.714 3.546 1.580 59 1HE MET 9 3HE MET 9 -0.213 4.898 -1.031 60 2HE MET 9 1HE MET 9 -0.541 5.538 0.597 61 3HE MET 9 2HE MET 9 0.087 6.628 -0.665 62 H ALA 10 HN ALA 10 3.631 2.409 4.008 63 HA ALA 10 HA ALA 10 6.385 2.293 3.513 64 1HB ALA 10 3HB ALA 10 4.758 2.473 6.079 65 2HB ALA 10 1HB ALA 10 6.468 2.937 5.932 66 3HB ALA 10 2HB ALA 10 5.206 3.835 5.049 67 H SER 11 HN SER 11 4.146 -0.020 4.853 68 HA SER 11 HA SER 11 6.322 -1.776 5.916 69 1HB SER 11 2HB SER 11 4.526 -3.344 6.489 70 2HB SER 11 3HB SER 11 4.369 -1.755 7.246 71 HG SER 11 HG SER 11 2.803 -1.225 5.671 72 H CYS 12 HN CYS 12 4.451 -1.293 2.976 73 HA CYS 12 HA CYS 12 4.397 -2.278 1.057 74 1HB CYS 12 2HB CYS 12 7.111 -3.235 1.809 75 2HB CYS 12 3HB CYS 12 6.335 -3.854 0.352 76 H GLU 13 HN GLU 13 2.793 -3.082 2.967 77 HA GLU 13 HA GLU 13 2.450 -5.977 2.435 78 1HB GLU 13 2HB GLU 13 1.895 -4.289 4.810 79 2HB GLU 13 3HB GLU 13 0.495 -5.227 4.288 80 1HG GLU 13 2HG GLU 13 3.228 -6.438 4.668 81 2HG GLU 13 3HG GLU 13 1.962 -6.433 5.913 82 H HIS 14 HN HIS 14 1.461 -6.064 0.507 83 HA HIS 14 HA HIS 14 -0.464 -4.056 -0.387 84 1HB HIS 14 2HB HIS 14 -0.328 -5.021 -2.341 85 2HB HIS 14 3HB HIS 14 1.068 -5.876 -1.689 86 HD1 HIS 14 HD1 HIS 14 -2.785 -6.455 -2.130 87 HD2 HIS 14 HD2 HIS 14 0.901 -8.452 -1.796 88 HE1 HIS 14 HE1 HIS 14 -3.291 -8.912 -2.375 89 H THR 15 HN THR 15 -0.530 -7.050 1.603 90 HA THR 15 HA THR 15 -3.276 -7.525 0.927 91 HB THR 15 HB THR 15 -3.342 -9.146 2.675 92 HG1 THR 15 1HG THR 15 -0.798 -8.150 3.464 93 1HG2 THR 15 1HG2 THR 15 -2.135 -9.704 0.584 94 2HG2 THR 15 2HG2 THR 15 -0.614 -9.157 1.292 95 3HG2 THR 15 3HG2 THR 15 -1.427 -10.559 1.967 96 H MET 16 HN MET 16 -1.689 -5.337 3.242 97 HA MET 16 HA MET 16 -4.254 -4.584 4.459 98 1HB MET 16 2HB MET 16 -1.369 -4.511 5.185 99 2HB MET 16 3HB MET 16 -2.238 -3.084 5.573 100 1HG MET 16 2HG MET 16 -2.461 -4.645 7.461 101 2HG MET 16 3HG MET 16 -4.014 -4.365 6.662 102 1HE MET 16 1HE MET 16 -5.447 -6.171 7.283 103 2HE MET 16 2HE MET 16 -4.933 -7.834 7.591 104 3HE MET 16 3HE MET 16 -4.266 -6.505 8.577 105 H CYS 17 HN CYS 17 -2.947 -3.883 1.560 106 HA CYS 17 HA CYS 17 -2.790 -1.049 1.630 107 1HB CYS 17 2HB CYS 17 -3.000 -3.128 -0.443 108 2HB CYS 17 3HB CYS 17 -3.893 -1.703 -0.830 109 H GLY 18 HN GLY 18 -5.466 -3.085 2.291 110 1HA GLY 18 1HA GLY 18 -7.721 -1.610 1.527 111 2HA GLY 18 2HA GLY 18 -7.545 -2.593 2.987 112 OH TYR 19 OH TYR 19 -6.568 -2.364 10.063 113 H TYR 19 HN TYR 19 -5.273 -0.856 4.074 114 HA TYR 19 HA TYR 19 -6.940 1.089 5.374 115 1HB TYR 19 2HB TYR 19 -3.954 0.619 5.306 116 2HB TYR 19 3HB TYR 19 -4.671 1.992 6.135 117 HD1 TYR 19 HD2 TYR 19 -6.599 1.546 7.807 118 HD2 TYR 19 HD1 TYR 19 -4.001 -1.580 6.410 119 HE1 TYR 19 HE2 TYR 19 -7.345 0.119 9.655 120 HE2 TYR 19 HE1 TYR 19 -4.732 -3.005 8.304 121 HH TYR 19 HH TYR 19 -6.720 -3.225 9.647 122 H CYS 20 HN CYS 20 -5.049 1.203 2.400 123 HA CYS 20 HA CYS 20 -5.510 4.148 2.035 124 1HB CYS 20 2HB CYS 20 -4.252 2.058 0.289 125 2HB CYS 20 3HB CYS 20 -4.492 3.748 -0.114 126 H GLN 21 HN GLN 21 -7.007 4.836 0.396 127 HA GLN 21 HA GLN 21 -8.755 2.792 -0.754 128 1HB GLN 21 2HB GLN 21 -10.014 5.032 0.845 129 2HB GLN 21 3HB GLN 21 -10.738 3.506 0.343 130 1HG GLN 21 2HG GLN 21 -9.353 2.304 2.028 131 2HG GLN 21 3HG GLN 21 -8.628 3.837 2.542 132 1HE2 GLN 21 2HE2 GLN 21 -11.873 4.979 3.917 133 2HE2 GLN 21 1HE2 GLN 21 -10.631 5.638 2.858 134 H GLY 22 HN GLY 22 -10.274 3.694 -2.288 135 1HA GLY 22 1HA GLY 22 -10.691 4.938 -4.162 136 2HA GLY 22 2HA GLY 22 -9.982 6.353 -3.376 137 HA PRO 23 HA PRO 23 -6.968 4.940 -6.625 138 1HB PRO 23 2HB PRO 23 -5.531 7.268 -6.867 139 2HB PRO 23 3HB PRO 23 -7.117 7.013 -7.641 140 1HG PRO 23 2HG PRO 23 -6.525 8.393 -5.025 141 2HG PRO 23 3HG PRO 23 -7.551 8.997 -6.359 142 1HD PRO 23 2HD PRO 23 -8.632 7.768 -4.212 143 2HD PRO 23 3HD PRO 23 -9.280 7.409 -5.844 144 H LEU 24 HN LEU 24 -6.271 6.523 -3.502 145 HA LEU 24 HA LEU 24 -3.578 5.859 -3.370 146 1HB LEU 24 2HB LEU 24 -5.718 6.299 -1.290 147 2HB LEU 24 3HB LEU 24 -4.127 5.732 -0.791 148 HG LEU 24 HG LEU 24 -4.516 8.236 -2.445 149 1HD1 LEU 24 3HD1 LEU 24 -4.061 7.793 0.538 150 2HD1 LEU 24 1HD1 LEU 24 -4.049 9.367 -0.284 151 3HD1 LEU 24 2HD1 LEU 24 -5.543 8.404 -0.237 152 1HD2 LEU 24 1HD2 LEU 24 -2.209 6.935 -0.938 153 2HD2 LEU 24 2HD2 LEU 24 -2.242 7.325 -2.677 154 3HD2 LEU 24 3HD2 LEU 24 -2.175 8.627 -1.486 155 OH TYR 25 OH TYR 25 -6.373 -4.449 -3.847 156 H TYR 25 HN TYR 25 -6.355 3.704 -3.050 157 HA TYR 25 HA TYR 25 -4.946 1.479 -1.858 158 1HB TYR 25 2HB TYR 25 -7.348 1.376 -2.148 159 2HB TYR 25 3HB TYR 25 -7.192 1.600 -3.894 160 HD1 TYR 25 HD2 TYR 25 -5.844 -0.724 -1.273 161 HD2 TYR 25 HD1 TYR 25 -7.476 -0.285 -5.216 162 HE1 TYR 25 HE2 TYR 25 -5.567 -3.183 -1.660 163 HE2 TYR 25 HE1 TYR 25 -7.181 -2.711 -5.612 164 HH TYR 25 HH TYR 25 -5.631 -4.930 -3.446 165 H MET 26 HN MET 26 -5.443 2.547 -5.299 166 HA MET 26 HA MET 26 -3.899 0.414 -6.364 167 1HB MET 26 2HB MET 26 -4.686 3.136 -7.502 168 2HB MET 26 3HB MET 26 -3.998 1.782 -8.375 169 1HG MET 26 2HG MET 26 -6.691 1.813 -6.964 170 2HG MET 26 3HG MET 26 -6.420 1.846 -8.694 171 1HE MET 26 3HE MET 26 -4.024 -0.443 -8.881 172 2HE MET 26 1HE MET 26 -5.024 -1.865 -9.230 173 3HE MET 26 2HE MET 26 -5.356 -0.329 -10.059 174 H THR 27 HN THR 27 -3.075 3.727 -5.283 175 HA THR 27 HA THR 27 -0.421 3.571 -6.359 176 HB THR 27 HB THR 27 -1.749 5.389 -4.390 177 HG1 THR 27 1HG THR 27 -1.958 5.701 -6.671 178 1HG2 THR 27 1HG2 THR 27 1.212 5.420 -5.115 179 2HG2 THR 27 2HG2 THR 27 0.341 6.767 -4.363 180 3HG2 THR 27 3HG2 THR 27 0.529 5.254 -3.481 181 H CYS 28 HN CYS 28 -1.566 3.149 -2.970 182 HA CYS 28 HA CYS 28 0.904 2.204 -1.972 183 1HB CYS 28 2HB CYS 28 -0.297 1.398 -0.113 184 2HB CYS 28 3HB CYS 28 -1.250 2.768 -0.736 185 H ILE 29 HN ILE 29 -1.594 0.468 -3.968 186 HA ILE 29 HA ILE 29 -0.387 -2.005 -3.537 187 HB ILE 29 HB ILE 29 -2.127 -0.999 -5.779 188 1HG1 ILE 29 2HG1 ILE 29 -3.188 -1.579 -3.573 189 2HG1 ILE 29 3HG1 ILE 29 -3.733 -2.572 -4.922 190 1HG2 ILE 29 3HG2 ILE 29 -0.666 -3.638 -5.587 191 2HG2 ILE 29 1HG2 ILE 29 -2.137 -3.423 -6.559 192 3HG2 ILE 29 2HG2 ILE 29 -0.676 -2.495 -6.933 193 1HD1 ILE 29 1HD1 ILE 29 -2.186 -4.383 -4.120 194 2HD1 ILE 29 2HD1 ILE 29 -1.739 -3.349 -2.748 195 3HD1 ILE 29 3HD1 ILE 29 -3.395 -3.886 -2.914 196 H GLY 30 HN GLY 30 0.019 0.291 -6.202 197 1HA GLY 30 1HA GLY 30 2.057 -0.825 -7.664 198 2HA GLY 30 2HA GLY 30 1.937 0.918 -7.345 199 H ILE 31 HN ILE 31 2.437 1.078 -4.666 200 HA ILE 31 HA ILE 31 5.322 0.768 -4.546 201 HB ILE 31 HB ILE 31 3.147 1.688 -2.640 202 1HG1 ILE 31 2HG1 ILE 31 5.758 3.032 -3.455 203 2HG1 ILE 31 3HG1 ILE 31 4.341 3.066 -4.516 204 1HG2 ILE 31 2HG2 ILE 31 6.046 1.103 -1.898 205 2HG2 ILE 31 3HG2 ILE 31 5.005 2.191 -0.970 206 3HG2 ILE 31 1HG2 ILE 31 4.584 0.495 -1.089 207 1HD1 ILE 31 1HD1 ILE 31 4.300 4.125 -1.654 208 2HD1 ILE 31 2HD1 ILE 31 4.538 5.076 -3.118 209 3HD1 ILE 31 3HD1 ILE 31 3.004 4.213 -2.866 210 H THR 32 HN THR 32 2.768 -0.834 -2.601 211 HA THR 32 HA THR 32 4.563 -2.464 -1.189 212 HB THR 32 HB THR 32 2.551 -3.816 -0.612 213 HG1 THR 32 1HG THR 32 1.326 -2.047 -2.459 214 1HG2 THR 32 2HG2 THR 32 3.050 -1.020 -0.077 215 2HG2 THR 32 3HG2 THR 32 1.306 -1.209 -0.225 216 3HG2 THR 32 1HG2 THR 32 2.175 -2.182 0.938 217 H THR 33 HN THR 33 2.692 -3.255 -4.096 218 HA THR 33 HA THR 33 3.879 -5.884 -4.308 219 HB THR 33 HB THR 33 2.393 -6.227 -6.100 220 HG1 THR 33 1HG THR 33 1.192 -4.537 -6.997 221 1HG2 THR 33 3HG2 THR 33 1.438 -6.157 -3.866 222 2HG2 THR 33 1HG2 THR 33 0.917 -4.482 -4.145 223 3HG2 THR 33 2HG2 THR 33 0.276 -5.804 -5.150 224 H ASP 34 HN ASP 34 5.288 -2.887 -4.808 225 HA ASP 34 HA ASP 34 6.476 -3.165 -7.369 226 1HB ASP 34 2HB ASP 34 6.624 -1.102 -5.938 227 2HB ASP 34 3HB ASP 34 7.674 -1.984 -4.821 228 HA PRO 35 HA PRO 35 8.926 -6.869 -6.291 229 1HB PRO 35 2HB PRO 35 10.787 -6.693 -8.369 230 2HB PRO 35 3HB PRO 35 9.188 -7.478 -8.464 231 1HG PRO 35 2HG PRO 35 9.969 -4.706 -9.352 232 2HG PRO 35 3HG PRO 35 8.923 -5.883 -10.200 233 1HD PRO 35 2HD PRO 35 7.926 -3.814 -8.802 234 2HD PRO 35 3HD PRO 35 7.080 -5.372 -8.741 235 H GLU 36 HN GLU 36 10.174 -3.593 -6.844 236 HA GLU 36 HA GLU 36 12.773 -4.177 -5.775 237 1HB GLU 36 2HB GLU 36 11.963 -2.436 -7.614 238 2HB GLU 36 3HB GLU 36 11.541 -1.425 -6.224 239 1HG GLU 36 2HG GLU 36 13.902 -1.533 -5.460 240 2HG GLU 36 3HG GLU 36 14.236 -2.675 -6.761 241 H CYS 37 HN CYS 37 9.912 -3.607 -4.263 242 HA CYS 37 HA CYS 37 10.430 -1.493 -2.578 243 1HB CYS 37 2HB CYS 37 8.204 -2.241 -2.613 244 2HB CYS 37 3HB CYS 37 8.612 -3.748 -1.758 245 H GLY 38 HN GLY 38 12.440 -1.340 -1.718 246 1HA GLY 38 1HA GLY 38 14.113 -1.537 -0.159 247 2HA GLY 38 2HA GLY 38 12.943 -2.301 0.935 248 H LEU 39 HN LEU 39 13.540 -3.667 -2.229 249 HA LEU 39 HA LEU 39 14.109 -6.213 -1.152 250 1HB LEU 39 2HB LEU 39 12.905 -5.537 -3.280 251 2HB LEU 39 3HB LEU 39 14.479 -5.306 -4.035 252 HG LEU 39 HG LEU 39 13.268 -7.403 -4.508 253 1HD1 LEU 39 3HD1 LEU 39 15.613 -7.264 -4.903 254 2HD1 LEU 39 1HD1 LEU 39 15.985 -7.886 -3.302 255 3HD1 LEU 39 2HD1 LEU 39 15.131 -8.916 -4.459 256 1HD2 LEU 39 3HD2 LEU 39 12.222 -7.797 -2.359 257 2HD2 LEU 39 1HD2 LEU 39 13.018 -9.228 -3.032 258 3HD2 LEU 39 2HD2 LEU 39 13.768 -8.356 -1.694 259 HA PRO 40 HA PRO 40 18.527 -5.300 -1.061 260 1HB PRO 40 2HB PRO 40 19.538 -7.558 0.049 261 2HB PRO 40 3HB PRO 40 18.519 -6.407 0.941 262 1HG PRO 40 2HG PRO 40 17.719 -9.075 -0.163 263 2HG PRO 40 3HG PRO 40 17.165 -8.260 1.323 264 1HD PRO 40 2HD PRO 40 15.926 -8.330 -1.222 265 2HD PRO 40 3HD PRO 40 15.401 -7.302 0.106 Start of MODEL 12 Raw file had 265 H/Q atoms Start of MODEL 12 1 1H ASP 1 2HN ASP 1 -8.247 0.642 9.020 2 2H ASP 1 3HN ASP 1 -8.379 -0.838 9.810 3 3H ASP 1 1HN ASP 1 -9.653 -0.156 9.047 4 HA ASP 1 HA ASP 1 -9.727 1.645 10.481 5 1HB ASP 1 2HB ASP 1 -10.082 0.571 12.778 6 2HB ASP 1 3HB ASP 1 -11.196 0.463 11.443 7 HA PRO 2 HA PRO 2 -5.905 2.414 13.069 8 1HB PRO 2 2HB PRO 2 -4.326 0.319 13.854 9 2HB PRO 2 3HB PRO 2 -5.799 0.785 14.744 10 1HG PRO 2 2HG PRO 2 -5.492 -1.399 12.673 11 2HG PRO 2 3HG PRO 2 -6.282 -1.514 14.272 12 1HD PRO 2 2HD PRO 2 -7.683 -1.021 11.892 13 2HD PRO 2 3HD PRO 2 -8.232 -0.331 13.459 14 H MET 3 HN MET 3 -3.396 2.149 12.548 15 HA MET 3 HA MET 3 -1.711 2.069 11.152 16 1HB MET 3 2HB MET 3 -2.233 -0.352 11.188 17 2HB MET 3 3HB MET 3 -3.125 -0.142 9.666 18 1HG MET 3 2HG MET 3 -1.107 0.565 8.514 19 2HG MET 3 3HG MET 3 -0.229 0.666 10.045 20 1HE MET 3 2HE MET 3 0.999 -0.992 7.583 21 2HE MET 3 3HE MET 3 1.831 -0.974 9.169 22 3HE MET 3 1HE MET 3 1.487 -2.513 8.348 23 H THR 4 HN THR 4 -1.117 3.568 9.709 24 HA THR 4 HA THR 4 -3.211 4.804 8.141 25 HB THR 4 HB THR 4 -1.325 6.252 7.439 26 HG1 THR 4 1HG THR 4 0.577 5.723 8.999 27 1HG2 THR 4 2HG2 THR 4 -2.619 6.736 9.571 28 2HG2 THR 4 3HG2 THR 4 -1.384 5.834 10.477 29 3HG2 THR 4 1HG2 THR 4 -0.950 7.322 9.616 30 H CYS 5 HN CYS 5 -3.215 5.138 5.933 31 HA CYS 5 HA CYS 5 -2.626 3.090 4.123 32 1HB CYS 5 2HB CYS 5 -4.089 4.888 3.517 33 2HB CYS 5 3HB CYS 5 -2.868 6.112 3.796 34 H GLU 6 HN GLU 6 -0.668 5.956 5.044 35 HA GLU 6 HA GLU 6 1.673 5.390 3.557 36 1HB GLU 6 2HB GLU 6 1.788 7.397 4.688 37 2HB GLU 6 3HB GLU 6 1.182 6.740 6.225 38 1HG GLU 6 2HG GLU 6 3.474 7.457 6.388 39 2HG GLU 6 3HG GLU 6 3.424 5.707 6.523 40 H GLN 7 HN GLN 7 0.909 4.314 6.929 41 HA GLN 7 HA GLN 7 3.114 2.656 7.189 42 1HB GLN 7 2HB GLN 7 0.442 2.696 8.526 43 2HB GLN 7 3HB GLN 7 1.404 1.234 8.615 44 1HG GLN 7 2HG GLN 7 1.867 2.460 10.533 45 2HG GLN 7 3HG GLN 7 3.314 2.399 9.536 46 1HE2 GLN 7 2HE2 GLN 7 3.345 6.020 9.107 47 2HE2 GLN 7 1HE2 GLN 7 3.910 4.577 8.330 48 H ALA 8 HN ALA 8 -0.006 1.845 5.563 49 HA ALA 8 HA ALA 8 0.565 -0.888 5.088 50 1HB ALA 8 3HB ALA 8 -1.603 0.251 4.562 51 2HB ALA 8 1HB ALA 8 -0.866 0.857 3.069 52 3HB ALA 8 2HB ALA 8 -0.999 -0.885 3.347 53 H MET 9 HN MET 9 1.392 1.981 3.005 54 HA MET 9 HA MET 9 2.791 0.384 1.102 55 1HB MET 9 2HB MET 9 3.394 3.282 1.810 56 2HB MET 9 3HB MET 9 3.905 2.384 0.375 57 1HG MET 9 2HG MET 9 2.226 3.293 -0.649 58 2HG MET 9 3HG MET 9 1.236 2.093 0.208 59 1HE MET 9 1HE MET 9 1.127 5.441 -1.029 60 2HE MET 9 2HE MET 9 -0.375 4.476 -0.900 61 3HE MET 9 3HE MET 9 -0.222 6.033 -0.039 62 H ALA 10 HN ALA 10 3.885 2.187 3.854 63 HA ALA 10 HA ALA 10 6.649 1.738 3.629 64 1HB ALA 10 1HB ALA 10 5.472 3.496 4.911 65 2HB ALA 10 2HB ALA 10 4.860 2.268 6.023 66 3HB ALA 10 3HB ALA 10 6.609 2.581 5.947 67 H SER 11 HN SER 11 4.086 -0.253 4.919 68 HA SER 11 HA SER 11 5.929 -2.139 6.281 69 1HB SER 11 2HB SER 11 3.943 -3.559 6.625 70 2HB SER 11 3HB SER 11 3.798 -1.941 7.324 71 HG SER 11 HG SER 11 2.595 -1.340 5.466 72 H CYS 12 HN CYS 12 4.515 -1.745 3.056 73 HA CYS 12 HA CYS 12 4.758 -2.933 1.224 74 1HB CYS 12 2HB CYS 12 7.242 -3.315 1.880 75 2HB CYS 12 3HB CYS 12 6.708 -4.955 2.331 76 H GLU 13 HN GLU 13 2.702 -3.393 3.067 77 HA GLU 13 HA GLU 13 2.060 -6.302 2.619 78 1HB GLU 13 2HB GLU 13 1.093 -4.264 4.647 79 2HB GLU 13 3HB GLU 13 0.318 -5.836 4.361 80 1HG GLU 13 2HG GLU 13 3.249 -5.847 5.014 81 2HG GLU 13 3HG GLU 13 2.092 -5.479 6.298 82 H HIS 14 HN HIS 14 1.521 -5.814 0.329 83 HA HIS 14 HA HIS 14 -0.541 -4.004 -0.445 84 1HB HIS 14 2HB HIS 14 -0.644 -5.091 -2.386 85 2HB HIS 14 3HB HIS 14 0.922 -5.665 -1.836 86 HD1 HIS 14 HD1 HIS 14 -2.790 -6.840 -1.940 87 HD2 HIS 14 HD2 HIS 14 1.113 -8.292 -1.498 88 HE1 HIS 14 HE1 HIS 14 -2.968 -9.380 -1.841 89 H THR 15 HN THR 15 -0.612 -6.989 1.395 90 HA THR 15 HA THR 15 -3.264 -7.727 1.022 91 HB THR 15 HB THR 15 -2.755 -8.970 3.204 92 HG1 THR 15 1HG THR 15 -0.640 -8.678 3.980 93 1HG2 THR 15 2HG2 THR 15 -2.178 -9.828 0.906 94 2HG2 THR 15 3HG2 THR 15 -0.578 -9.075 1.050 95 3HG2 THR 15 1HG2 THR 15 -1.039 -10.374 2.157 96 H MET 16 HN MET 16 -1.661 -5.360 3.203 97 HA MET 16 HA MET 16 -4.126 -4.667 4.628 98 1HB MET 16 2HB MET 16 -1.178 -4.413 4.944 99 2HB MET 16 3HB MET 16 -2.113 -3.130 5.575 100 1HG MET 16 2HG MET 16 -1.769 -4.849 7.261 101 2HG MET 16 3HG MET 16 -3.492 -4.658 6.877 102 1HE MET 16 2HE MET 16 -4.971 -6.286 5.914 103 2HE MET 16 3HE MET 16 -4.757 -7.989 6.331 104 3HE MET 16 1HE MET 16 -4.657 -6.747 7.598 105 H CYS 17 HN CYS 17 -3.176 -3.945 1.636 106 HA CYS 17 HA CYS 17 -2.980 -1.135 1.656 107 1HB CYS 17 2HB CYS 17 -2.578 -2.793 -0.250 108 2HB CYS 17 3HB CYS 17 -4.333 -2.742 -0.537 109 H GLY 18 HN GLY 18 -5.568 -2.896 2.850 110 1HA GLY 18 1HA GLY 18 -7.833 -1.369 1.948 111 2HA GLY 18 2HA GLY 18 -7.715 -2.356 3.416 112 OH TYR 19 OH TYR 19 -4.587 -3.276 9.397 113 H TYR 19 HN TYR 19 -5.170 -0.709 4.242 114 HA TYR 19 HA TYR 19 -6.564 1.370 5.680 115 1HB TYR 19 2HB TYR 19 -3.611 1.000 5.098 116 2HB TYR 19 3HB TYR 19 -4.304 2.069 6.306 117 HD1 TYR 19 HD2 TYR 19 -6.314 0.532 7.698 118 HD2 TYR 19 HD1 TYR 19 -2.437 -0.729 6.317 119 HE1 TYR 19 HE2 TYR 19 -6.436 -1.451 9.148 120 HE2 TYR 19 HE1 TYR 19 -2.556 -2.674 7.815 121 HH TYR 19 HH TYR 19 -3.944 -3.972 9.184 122 H CYS 20 HN CYS 20 -5.248 1.184 2.462 123 HA CYS 20 HA CYS 20 -5.510 4.123 2.022 124 1HB CYS 20 2HB CYS 20 -4.537 1.915 0.161 125 2HB CYS 20 3HB CYS 20 -4.609 3.636 -0.147 126 H GLN 21 HN GLN 21 -6.839 4.630 -0.029 127 HA GLN 21 HA GLN 21 -8.857 2.676 -0.739 128 1HB GLN 21 2HB GLN 21 -10.749 4.271 -0.072 129 2HB GLN 21 3HB GLN 21 -10.039 3.282 1.198 130 1HG GLN 21 2HG GLN 21 -8.910 5.099 2.192 131 2HG GLN 21 3HG GLN 21 -9.056 6.121 0.762 132 1HE2 GLN 21 2HE2 GLN 21 -12.446 7.117 1.386 133 2HE2 GLN 21 1HE2 GLN 21 -11.216 6.875 0.146 134 H GLY 22 HN GLY 22 -10.265 3.450 -2.442 135 1HA GLY 22 1HA GLY 22 -10.408 4.205 -4.570 136 2HA GLY 22 2HA GLY 22 -10.238 5.796 -3.841 137 HA PRO 23 HA PRO 23 -6.748 5.682 -6.752 138 1HB PRO 23 2HB PRO 23 -5.542 8.086 -6.081 139 2HB PRO 23 3HB PRO 23 -7.013 7.929 -7.077 140 1HG PRO 23 2HG PRO 23 -6.823 8.509 -4.109 141 2HG PRO 23 3HG PRO 23 -7.774 9.394 -5.322 142 1HD PRO 23 2HD PRO 23 -8.902 7.512 -3.788 143 2HD PRO 23 3HD PRO 23 -9.354 7.613 -5.516 144 H LEU 24 HN LEU 24 -6.342 6.538 -3.314 145 HA LEU 24 HA LEU 24 -3.592 5.919 -3.242 146 1HB LEU 24 2HB LEU 24 -5.728 6.276 -1.138 147 2HB LEU 24 3HB LEU 24 -4.137 5.654 -0.690 148 HG LEU 24 HG LEU 24 -4.547 8.262 -2.166 149 1HD1 LEU 24 3HD1 LEU 24 -5.411 8.249 0.146 150 2HD1 LEU 24 1HD1 LEU 24 -3.860 7.588 0.721 151 3HD1 LEU 24 2HD1 LEU 24 -3.928 9.224 0.023 152 1HD2 LEU 24 3HD2 LEU 24 -2.150 6.681 -1.200 153 2HD2 LEU 24 1HD2 LEU 24 -2.343 7.593 -2.715 154 3HD2 LEU 24 2HD2 LEU 24 -2.069 8.447 -1.193 155 OH TYR 25 OH TYR 25 -6.406 -4.412 -3.182 156 H TYR 25 HN TYR 25 -6.393 3.793 -3.137 157 HA TYR 25 HA TYR 25 -5.054 1.499 -1.951 158 1HB TYR 25 2HB TYR 25 -7.488 1.581 -2.259 159 2HB TYR 25 3HB TYR 25 -7.280 1.598 -4.011 160 HD1 TYR 25 HD2 TYR 25 -6.461 -0.367 -5.226 161 HD2 TYR 25 HD1 TYR 25 -7.091 -0.485 -0.961 162 HE1 TYR 25 HE2 TYR 25 -6.163 -2.804 -5.254 163 HE2 TYR 25 HE1 TYR 25 -6.881 -2.954 -1.006 164 HH TYR 25 HH TYR 25 -6.618 -4.845 -2.342 165 H MET 26 HN MET 26 -5.540 2.498 -5.432 166 HA MET 26 HA MET 26 -3.897 0.416 -6.379 167 1HB MET 26 2HB MET 26 -4.778 3.070 -7.592 168 2HB MET 26 3HB MET 26 -3.935 1.775 -8.439 169 1HG MET 26 2HG MET 26 -5.803 0.197 -7.584 170 2HG MET 26 3HG MET 26 -6.662 1.662 -7.136 171 1HE MET 26 1HE MET 26 -5.458 -0.760 -9.812 172 2HE MET 26 2HE MET 26 -5.857 0.039 -11.345 173 3HE MET 26 3HE MET 26 -4.496 0.631 -10.362 174 H THR 27 HN THR 27 -3.124 3.744 -5.336 175 HA THR 27 HA THR 27 -0.455 3.599 -6.323 176 HB THR 27 HB THR 27 -1.863 5.333 -4.333 177 HG1 THR 27 1HG THR 27 -1.816 5.448 -6.762 178 1HG2 THR 27 3HG2 THR 27 1.102 5.501 -4.982 179 2HG2 THR 27 1HG2 THR 27 0.162 6.776 -4.182 180 3HG2 THR 27 2HG2 THR 27 0.394 5.229 -3.377 181 H CYS 28 HN CYS 28 -1.734 2.961 -3.037 182 HA CYS 28 HA CYS 28 0.724 2.067 -1.909 183 1HB CYS 28 2HB CYS 28 -0.817 2.181 -0.293 184 2HB CYS 28 3HB CYS 28 -2.187 1.796 -1.335 185 H ILE 29 HN ILE 29 -1.652 0.396 -4.077 186 HA ILE 29 HA ILE 29 -0.452 -2.087 -3.641 187 HB ILE 29 HB ILE 29 -2.156 -1.060 -5.912 188 1HG1 ILE 29 2HG1 ILE 29 -3.356 -1.572 -3.815 189 2HG1 ILE 29 3HG1 ILE 29 -3.774 -2.654 -5.129 190 1HG2 ILE 29 1HG2 ILE 29 -0.752 -3.715 -5.657 191 2HG2 ILE 29 2HG2 ILE 29 -2.209 -3.485 -6.653 192 3HG2 ILE 29 3HG2 ILE 29 -0.727 -2.582 -7.007 193 1HD1 ILE 29 3HD1 ILE 29 -2.226 -4.395 -4.137 194 2HD1 ILE 29 1HD1 ILE 29 -1.977 -3.297 -2.758 195 3HD1 ILE 29 2HD1 ILE 29 -3.579 -3.944 -3.097 196 H GLY 30 HN GLY 30 -0.107 0.238 -6.249 197 1HA GLY 30 1HA GLY 30 1.898 -0.815 -7.816 198 2HA GLY 30 2HA GLY 30 1.706 0.921 -7.503 199 H ILE 31 HN ILE 31 2.326 0.680 -4.625 200 HA ILE 31 HA ILE 31 5.288 0.486 -4.801 201 HB ILE 31 HB ILE 31 3.249 1.534 -2.815 202 1HG1 ILE 31 2HG1 ILE 31 5.852 2.815 -3.696 203 2HG1 ILE 31 3HG1 ILE 31 4.511 2.724 -4.844 204 1HG2 ILE 31 3HG2 ILE 31 6.153 0.810 -2.241 205 2HG2 ILE 31 1HG2 ILE 31 5.272 2.060 -1.354 206 3HG2 ILE 31 2HG2 ILE 31 4.709 0.385 -1.287 207 1HD1 ILE 31 2HD1 ILE 31 4.285 3.997 -2.094 208 2HD1 ILE 31 3HD1 ILE 31 4.532 4.851 -3.629 209 3HD1 ILE 31 1HD1 ILE 31 3.030 3.942 -3.351 210 H THR 32 HN THR 32 2.746 -0.910 -2.681 211 HA THR 32 HA THR 32 4.512 -2.611 -1.368 212 HB THR 32 HB THR 32 2.537 -3.852 -0.598 213 HG1 THR 32 1HG THR 32 1.198 -2.016 -2.324 214 1HG2 THR 32 3HG2 THR 32 3.432 -1.622 0.305 215 2HG2 THR 32 1HG2 THR 32 2.126 -0.848 -0.572 216 3HG2 THR 32 2HG2 THR 32 1.753 -2.020 0.718 217 H THR 33 HN THR 33 2.852 -3.192 -4.411 218 HA THR 33 HA THR 33 3.809 -5.982 -4.455 219 HB THR 33 HB THR 33 2.220 -6.396 -6.070 220 HG1 THR 33 1HG THR 33 1.563 -4.997 -7.450 221 1HG2 THR 33 2HG2 THR 33 1.348 -6.214 -3.900 222 2HG2 THR 33 3HG2 THR 33 0.922 -4.497 -4.151 223 3HG2 THR 33 1HG2 THR 33 0.155 -5.767 -5.119 224 H ASP 34 HN ASP 34 5.339 -3.167 -4.936 225 HA ASP 34 HA ASP 34 6.450 -3.749 -7.580 226 1HB ASP 34 2HB ASP 34 6.798 -1.592 -7.651 227 2HB ASP 34 3HB ASP 34 6.177 -1.411 -6.015 228 HA PRO 35 HA PRO 35 9.736 -6.312 -6.141 229 1HB PRO 35 2HB PRO 35 11.686 -5.871 -8.023 230 2HB PRO 35 3HB PRO 35 10.185 -6.788 -8.345 231 1HG PRO 35 2HG PRO 35 10.736 -3.880 -8.963 232 2HG PRO 35 3HG PRO 35 10.019 -5.109 -10.047 233 1HD PRO 35 2HD PRO 35 8.485 -3.348 -8.684 234 2HD PRO 35 3HD PRO 35 7.939 -5.036 -8.865 235 H GLU 36 HN GLU 36 10.378 -2.817 -6.561 236 HA GLU 36 HA GLU 36 12.752 -2.989 -4.886 237 1HB GLU 36 2HB GLU 36 12.348 -1.611 -7.058 238 2HB GLU 36 3HB GLU 36 11.407 -0.512 -6.035 239 1HG GLU 36 2HG GLU 36 13.348 -0.044 -4.687 240 2HG GLU 36 3HG GLU 36 14.190 -1.455 -5.375 241 H CYS 37 HN CYS 37 9.706 -3.418 -4.055 242 HA CYS 37 HA CYS 37 9.018 -1.361 -2.276 243 1HB CYS 37 2HB CYS 37 7.480 -3.220 -2.989 244 2HB CYS 37 3HB CYS 37 8.340 -4.281 -1.832 245 H GLY 38 HN GLY 38 10.666 -0.679 -0.920 246 1HA GLY 38 1HA GLY 38 11.928 -0.626 1.042 247 2HA GLY 38 2HA GLY 38 10.996 -2.027 1.603 248 H LEU 39 HN LEU 39 13.293 -1.346 -1.052 249 HA LEU 39 HA LEU 39 14.184 -4.047 -1.153 250 1HB LEU 39 2HB LEU 39 14.132 -2.102 -2.929 251 2HB LEU 39 3HB LEU 39 15.758 -1.753 -2.361 252 HG LEU 39 HG LEU 39 15.396 -3.190 -4.436 253 1HD1 LEU 39 2HD1 LEU 39 17.283 -4.016 -2.254 254 2HD1 LEU 39 3HD1 LEU 39 17.266 -4.814 -3.846 255 3HD1 LEU 39 1HD1 LEU 39 17.563 -3.072 -3.706 256 1HD2 LEU 39 2HD2 LEU 39 13.590 -4.626 -3.455 257 2HD2 LEU 39 3HD2 LEU 39 14.843 -5.442 -4.404 258 3HD2 LEU 39 1HD2 LEU 39 14.864 -5.542 -2.644 259 HA PRO 40 HA PRO 40 16.348 -3.580 2.482 260 1HB PRO 40 2HB PRO 40 17.644 -5.928 2.839 261 2HB PRO 40 3HB PRO 40 15.871 -5.820 2.679 262 1HG PRO 40 2HG PRO 40 17.849 -6.503 0.499 263 2HG PRO 40 3HG PRO 40 16.368 -7.391 0.933 264 1HD PRO 40 2HD PRO 40 16.439 -5.563 -1.064 265 2HD PRO 40 3HD PRO 40 14.991 -5.734 -0.061 Start of MODEL 13 Raw file had 265 H/Q atoms Start of MODEL 13 1 1H ASP 1 2HN ASP 1 -10.027 3.088 11.940 2 2H ASP 1 3HN ASP 1 -11.000 2.917 10.607 3 3H ASP 1 1HN ASP 1 -11.221 2.002 11.991 4 HA ASP 1 HA ASP 1 -9.940 0.454 11.391 5 1HB ASP 1 2HB ASP 1 -9.529 2.075 8.870 6 2HB ASP 1 3HB ASP 1 -8.881 0.455 9.122 7 HA PRO 2 HA PRO 2 -6.178 2.228 13.155 8 1HB PRO 2 2HB PRO 2 -4.884 -0.061 13.852 9 2HB PRO 2 3HB PRO 2 -6.385 0.448 14.680 10 1HG PRO 2 2HG PRO 2 -6.099 -1.538 12.409 11 2HG PRO 2 3HG PRO 2 -6.981 -1.777 13.942 12 1HD PRO 2 2HD PRO 2 -8.211 -0.993 11.643 13 2HD PRO 2 3HD PRO 2 -8.760 -0.370 13.235 14 H MET 3 HN MET 3 -3.789 2.096 12.634 15 HA MET 3 HA MET 3 -2.022 1.961 11.258 16 1HB MET 3 2HB MET 3 -2.674 -0.490 11.326 17 2HB MET 3 3HB MET 3 -3.416 -0.272 9.750 18 1HG MET 3 2HG MET 3 -1.349 0.161 8.688 19 2HG MET 3 3HG MET 3 -0.519 0.429 10.233 20 1HE MET 3 1HE MET 3 1.497 -1.225 9.437 21 2HE MET 3 2HE MET 3 1.221 -2.888 8.926 22 3HE MET 3 3HE MET 3 0.653 -1.560 7.892 23 H THR 4 HN THR 4 -1.301 3.206 9.649 24 HA THR 4 HA THR 4 -3.319 4.614 8.150 25 HB THR 4 HB THR 4 -1.000 5.869 7.635 26 HG1 THR 4 1HG THR 4 0.191 5.525 9.750 27 1HG2 THR 4 2HG2 THR 4 -2.999 6.652 8.983 28 2HG2 THR 4 3HG2 THR 4 -2.299 5.804 10.380 29 3HG2 THR 4 1HG2 THR 4 -1.438 7.176 9.616 30 H CYS 5 HN CYS 5 -3.272 5.170 6.073 31 HA CYS 5 HA CYS 5 -2.758 3.323 4.065 32 1HB CYS 5 2HB CYS 5 -4.061 5.345 3.722 33 2HB CYS 5 3HB CYS 5 -2.662 6.377 4.034 34 H GLU 6 HN GLU 6 -0.565 5.940 5.333 35 HA GLU 6 HA GLU 6 1.600 5.200 3.753 36 1HB GLU 6 2HB GLU 6 1.681 7.239 5.216 37 2HB GLU 6 3HB GLU 6 1.686 6.213 6.652 38 1HG GLU 6 2HG GLU 6 3.896 7.021 6.305 39 2HG GLU 6 3HG GLU 6 3.946 5.318 5.887 40 H GLN 7 HN GLN 7 0.913 4.014 7.130 41 HA GLN 7 HA GLN 7 3.028 2.250 7.294 42 1HB GLN 7 2HB GLN 7 0.328 2.361 8.597 43 2HB GLN 7 3HB GLN 7 0.999 0.756 8.422 44 1HG GLN 7 2HG GLN 7 1.729 1.387 10.511 45 2HG GLN 7 3HG GLN 7 3.153 1.593 9.502 46 1HE2 GLN 7 2HE2 GLN 7 2.945 5.253 9.705 47 2HE2 GLN 7 1HE2 GLN 7 3.434 3.969 8.620 48 H ALA 8 HN ALA 8 -0.096 1.577 5.662 49 HA ALA 8 HA ALA 8 0.476 -1.096 4.923 50 1HB ALA 8 2HB ALA 8 -1.687 0.101 4.460 51 2HB ALA 8 3HB ALA 8 -0.898 0.923 3.108 52 3HB ALA 8 1HB ALA 8 -1.050 -0.844 3.105 53 H MET 9 HN MET 9 1.409 1.928 3.193 54 HA MET 9 HA MET 9 2.746 0.566 1.084 55 1HB MET 9 2HB MET 9 3.408 3.369 1.970 56 2HB MET 9 3HB MET 9 3.609 2.621 0.383 57 1HG MET 9 2HG MET 9 0.974 2.450 0.492 58 2HG MET 9 3HG MET 9 1.170 3.717 1.714 59 1HE MET 9 1HE MET 9 -0.657 4.517 -0.554 60 2HE MET 9 2HE MET 9 -0.015 5.677 0.644 61 3HE MET 9 3HE MET 9 0.056 6.049 -1.095 62 H ALA 10 HN ALA 10 3.896 2.196 3.935 63 HA ALA 10 HA ALA 10 6.651 2.013 3.545 64 1HB ALA 10 1HB ALA 10 4.854 2.211 5.991 65 2HB ALA 10 2HB ALA 10 6.609 2.387 6.065 66 3HB ALA 10 3HB ALA 10 5.627 3.544 5.115 67 H SER 11 HN SER 11 4.338 -0.322 4.735 68 HA SER 11 HA SER 11 6.479 -2.121 5.758 69 1HB SER 11 2HB SER 11 3.477 -2.475 5.828 70 2HB SER 11 3HB SER 11 4.697 -3.414 6.712 71 HG SER 11 HG SER 11 3.995 -0.674 7.010 72 H CYS 12 HN CYS 12 5.026 -1.579 2.694 73 HA CYS 12 HA CYS 12 4.930 -2.871 0.835 74 1HB CYS 12 2HB CYS 12 6.732 -4.882 2.168 75 2HB CYS 12 3HB CYS 12 6.319 -4.759 0.461 76 H GLU 13 HN GLU 13 3.037 -3.109 3.128 77 HA GLU 13 HA GLU 13 2.152 -5.948 3.074 78 1HB GLU 13 2HB GLU 13 1.280 -3.504 4.664 79 2HB GLU 13 3HB GLU 13 0.523 -5.106 4.731 80 1HG GLU 13 2HG GLU 13 3.460 -5.070 5.249 81 2HG GLU 13 3HG GLU 13 2.375 -4.428 6.499 82 H HIS 14 HN HIS 14 1.867 -5.466 0.633 83 HA HIS 14 HA HIS 14 -0.023 -3.634 -0.315 84 1HB HIS 14 2HB HIS 14 0.054 -4.604 -2.295 85 2HB HIS 14 3HB HIS 14 1.553 -5.269 -1.635 86 HD1 HIS 14 HD1 HIS 14 -2.060 -6.252 -2.589 87 HD2 HIS 14 HD2 HIS 14 1.606 -7.891 -1.392 88 HE1 HIS 14 HE1 HIS 14 -2.258 -8.780 -2.892 89 H THR 15 HN THR 15 -0.545 -6.820 1.125 90 HA THR 15 HA THR 15 -3.158 -7.103 0.192 91 HB THR 15 HB THR 15 -3.304 -8.816 2.065 92 HG1 THR 15 1HG THR 15 -1.166 -9.228 2.980 93 1HG2 THR 15 1HG2 THR 15 -2.451 -9.193 -0.293 94 2HG2 THR 15 2HG2 THR 15 -0.806 -8.880 0.318 95 3HG2 THR 15 3HG2 THR 15 -1.717 -10.272 0.882 96 H MET 16 HN MET 16 -1.770 -5.257 2.900 97 HA MET 16 HA MET 16 -4.309 -4.648 4.168 98 1HB MET 16 2HB MET 16 -1.418 -4.439 4.731 99 2HB MET 16 3HB MET 16 -2.359 -3.135 5.336 100 1HG MET 16 2HG MET 16 -2.229 -4.710 7.022 101 2HG MET 16 3HG MET 16 -3.896 -4.793 6.460 102 1HE MET 16 3HE MET 16 -4.984 -7.048 6.080 103 2HE MET 16 1HE MET 16 -4.401 -6.898 4.409 104 3HE MET 16 2HE MET 16 -4.188 -8.423 5.272 105 H CYS 17 HN CYS 17 -3.180 -3.427 1.215 106 HA CYS 17 HA CYS 17 -3.039 -0.706 1.689 107 1HB CYS 17 2HB CYS 17 -3.932 -2.445 -0.640 108 2HB CYS 17 3HB CYS 17 -3.893 -0.710 -0.694 109 H GLY 18 HN GLY 18 -5.752 -2.625 2.486 110 1HA GLY 18 1HA GLY 18 -7.917 -0.909 1.728 111 2HA GLY 18 2HA GLY 18 -7.845 -2.051 3.071 112 OH TYR 19 OH TYR 19 -4.633 -3.406 9.252 113 H TYR 19 HN TYR 19 -5.285 -0.461 4.086 114 HA TYR 19 HA TYR 19 -6.746 1.440 5.715 115 1HB TYR 19 2HB TYR 19 -3.771 1.118 5.213 116 2HB TYR 19 3HB TYR 19 -4.518 2.062 6.496 117 HD1 TYR 19 HD2 TYR 19 -6.583 0.371 7.668 118 HD2 TYR 19 HD1 TYR 19 -2.603 -0.614 6.338 119 HE1 TYR 19 HE2 TYR 19 -6.622 -1.672 9.045 120 HE2 TYR 19 HE1 TYR 19 -2.643 -2.624 7.754 121 HH TYR 19 HH TYR 19 -5.494 -3.588 9.658 122 H CYS 20 HN CYS 20 -5.191 1.551 2.588 123 HA CYS 20 HA CYS 20 -5.436 4.505 2.277 124 1HB CYS 20 2HB CYS 20 -4.696 2.342 0.272 125 2HB CYS 20 3HB CYS 20 -4.829 4.050 0.041 126 H GLN 21 HN GLN 21 -6.808 4.619 -0.157 127 HA GLN 21 HA GLN 21 -8.779 2.640 -0.501 128 1HB GLN 21 2HB GLN 21 -10.832 3.962 -0.146 129 2HB GLN 21 3HB GLN 21 -10.046 3.546 1.337 130 1HG GLN 21 2HG GLN 21 -9.024 6.133 0.457 131 2HG GLN 21 3HG GLN 21 -10.776 6.137 0.303 132 1HE2 GLN 21 2HE2 GLN 21 -9.387 5.397 4.135 133 2HE2 GLN 21 1HE2 GLN 21 -8.849 4.380 2.805 134 H GLY 22 HN GLY 22 -10.436 3.549 -2.224 135 1HA GLY 22 1HA GLY 22 -10.599 4.262 -4.399 136 2HA GLY 22 2HA GLY 22 -10.086 5.800 -3.716 137 HA PRO 23 HA PRO 23 -6.807 4.918 -6.726 138 1HB PRO 23 2HB PRO 23 -5.481 7.294 -6.672 139 2HB PRO 23 3HB PRO 23 -7.068 7.111 -7.465 140 1HG PRO 23 2HG PRO 23 -6.486 8.176 -4.688 141 2HG PRO 23 3HG PRO 23 -7.536 8.895 -5.935 142 1HD PRO 23 2HD PRO 23 -8.503 7.335 -3.901 143 2HD PRO 23 3HD PRO 23 -9.246 7.296 -5.523 144 H LEU 24 HN LEU 24 -6.329 6.244 -3.447 145 HA LEU 24 HA LEU 24 -3.571 5.651 -3.287 146 1HB LEU 24 2HB LEU 24 -5.716 6.236 -1.239 147 2HB LEU 24 3HB LEU 24 -4.085 5.729 -0.776 148 HG LEU 24 HG LEU 24 -4.571 8.162 -2.448 149 1HD1 LEU 24 1HD1 LEU 24 -5.428 8.220 -0.114 150 2HD1 LEU 24 2HD1 LEU 24 -3.841 7.696 0.480 151 3HD1 LEU 24 3HD1 LEU 24 -4.001 9.276 -0.322 152 1HD2 LEU 24 2HD2 LEU 24 -2.160 6.772 -1.214 153 2HD2 LEU 24 3HD2 LEU 24 -2.346 7.337 -2.896 154 3HD2 LEU 24 1HD2 LEU 24 -2.147 8.507 -1.583 155 OH TYR 25 OH TYR 25 -7.162 -4.549 -1.988 156 H TYR 25 HN TYR 25 -6.399 3.578 -2.901 157 HA TYR 25 HA TYR 25 -5.025 1.265 -1.652 158 1HB TYR 25 2HB TYR 25 -7.528 1.511 -2.041 159 2HB TYR 25 3HB TYR 25 -7.221 1.276 -3.756 160 HD1 TYR 25 HD2 TYR 25 -6.340 -0.931 -4.606 161 HD2 TYR 25 HD1 TYR 25 -7.421 -0.285 -0.488 162 HE1 TYR 25 HE2 TYR 25 -6.453 -3.379 -4.254 163 HE2 TYR 25 HE1 TYR 25 -7.520 -2.728 -0.134 164 HH TYR 25 HH TYR 25 -7.914 -4.684 -1.392 165 H MET 26 HN MET 26 -5.644 2.154 -5.065 166 HA MET 26 HA MET 26 -3.984 0.051 -5.989 167 1HB MET 26 2HB MET 26 -5.308 2.473 -7.151 168 2HB MET 26 3HB MET 26 -4.195 1.529 -8.148 169 1HG MET 26 2HG MET 26 -6.231 -0.065 -6.643 170 2HG MET 26 3HG MET 26 -6.861 0.973 -7.883 171 1HE MET 26 1HE MET 26 -4.505 -2.059 -7.102 172 2HE MET 26 2HE MET 26 -3.929 -2.496 -8.719 173 3HE MET 26 3HE MET 26 -3.343 -1.004 -7.966 174 H THR 27 HN THR 27 -3.234 3.413 -5.129 175 HA THR 27 HA THR 27 -0.624 3.284 -6.359 176 HB THR 27 HB THR 27 -2.044 5.241 -4.608 177 HG1 THR 27 1HG THR 27 -1.950 6.366 -6.467 178 1HG2 THR 27 1HG2 THR 27 0.916 5.328 -5.267 179 2HG2 THR 27 2HG2 THR 27 -0.046 6.718 -4.697 180 3HG2 THR 27 3HG2 THR 27 0.180 5.316 -3.648 181 H CYS 28 HN CYS 28 -1.760 2.989 -2.918 182 HA CYS 28 HA CYS 28 0.660 2.110 -1.815 183 1HB CYS 28 2HB CYS 28 -1.118 2.394 -0.392 184 2HB CYS 28 3HB CYS 28 -2.238 1.367 -1.285 185 H ILE 29 HN ILE 29 -1.721 0.279 -3.821 186 HA ILE 29 HA ILE 29 -0.396 -2.147 -3.481 187 HB ILE 29 HB ILE 29 -2.196 -1.169 -5.700 188 1HG1 ILE 29 2HG1 ILE 29 -3.238 -1.735 -3.463 189 2HG1 ILE 29 3HG1 ILE 29 -3.825 -2.692 -4.821 190 1HG2 ILE 29 2HG2 ILE 29 -0.735 -3.791 -5.488 191 2HG2 ILE 29 3HG2 ILE 29 -2.223 -3.596 -6.442 192 3HG2 ILE 29 1HG2 ILE 29 -0.775 -2.670 -6.852 193 1HD1 ILE 29 1HD1 ILE 29 -2.320 -4.554 -4.115 194 2HD1 ILE 29 2HD1 ILE 29 -1.786 -3.559 -2.745 195 3HD1 ILE 29 3HD1 ILE 29 -3.469 -4.067 -2.851 196 H GLY 30 HN GLY 30 -0.178 0.159 -6.191 197 1HA GLY 30 1HA GLY 30 1.762 -1.005 -7.758 198 2HA GLY 30 2HA GLY 30 1.621 0.745 -7.515 199 H ILE 31 HN ILE 31 2.325 1.132 -4.932 200 HA ILE 31 HA ILE 31 5.199 0.884 -4.993 201 HB ILE 31 HB ILE 31 3.131 1.852 -2.986 202 1HG1 ILE 31 2HG1 ILE 31 5.618 3.229 -4.105 203 2HG1 ILE 31 3HG1 ILE 31 4.125 3.119 -5.047 204 1HG2 ILE 31 1HG2 ILE 31 6.103 1.441 -2.444 205 2HG2 ILE 31 2HG2 ILE 31 5.086 2.545 -1.506 206 3HG2 ILE 31 3HG2 ILE 31 4.743 0.823 -1.481 207 1HD1 ILE 31 3HD1 ILE 31 2.863 4.283 -3.304 208 2HD1 ILE 31 1HD1 ILE 31 4.341 4.472 -2.332 209 3HD1 ILE 31 2HD1 ILE 31 4.222 5.250 -3.916 210 H THR 32 HN THR 32 2.865 -0.659 -2.731 211 HA THR 32 HA THR 32 4.810 -2.159 -1.412 212 HB THR 32 HB THR 32 2.902 -3.593 -0.636 213 HG1 THR 32 1HG THR 32 1.529 -1.894 -2.466 214 1HG2 THR 32 3HG2 THR 32 3.531 -1.392 0.409 215 2HG2 THR 32 1HG2 THR 32 2.337 -0.620 -0.620 216 3HG2 THR 32 2HG2 THR 32 1.818 -1.819 0.590 217 H THR 33 HN THR 33 2.999 -3.007 -4.283 218 HA THR 33 HA THR 33 3.957 -5.777 -4.277 219 HB THR 33 HB THR 33 2.447 -6.149 -6.076 220 HG1 THR 33 1HG THR 33 2.202 -3.321 -6.154 221 1HG2 THR 33 2HG2 THR 33 1.630 -6.055 -3.853 222 2HG2 THR 33 3HG2 THR 33 1.085 -4.382 -4.140 223 3HG2 THR 33 1HG2 THR 33 0.414 -5.725 -5.096 224 H ASP 34 HN ASP 34 5.358 -2.774 -5.061 225 HA ASP 34 HA ASP 34 6.535 -3.386 -7.563 226 1HB ASP 34 2HB ASP 34 6.417 -1.101 -6.487 227 2HB ASP 34 3HB ASP 34 7.696 -1.620 -5.372 228 HA PRO 35 HA PRO 35 9.420 -6.551 -6.033 229 1HB PRO 35 2HB PRO 35 11.371 -6.383 -8.011 230 2HB PRO 35 3HB PRO 35 9.812 -7.246 -8.154 231 1HG PRO 35 2HG PRO 35 10.468 -4.470 -9.117 232 2HG PRO 35 3HG PRO 35 9.641 -5.781 -10.009 233 1HD PRO 35 2HD PRO 35 8.250 -3.823 -8.836 234 2HD PRO 35 3HD PRO 35 7.631 -5.483 -8.690 235 H GLU 36 HN GLU 36 10.284 -3.202 -6.538 236 HA GLU 36 HA GLU 36 12.801 -3.262 -5.187 237 1HB GLU 36 2HB GLU 36 11.850 -1.599 -6.986 238 2HB GLU 36 3HB GLU 36 10.831 -0.968 -5.686 239 1HG GLU 36 2HG GLU 36 12.967 -0.395 -4.448 240 2HG GLU 36 3HG GLU 36 13.822 -0.940 -5.922 241 H CYS 37 HN CYS 37 9.655 -3.241 -4.196 242 HA CYS 37 HA CYS 37 9.785 -1.481 -1.962 243 1HB CYS 37 2HB CYS 37 7.665 -2.225 -2.939 244 2HB CYS 37 3HB CYS 37 7.806 -3.786 -2.123 245 H GLY 38 HN GLY 38 11.370 -1.760 -0.572 246 1HA GLY 38 1HA GLY 38 12.169 -2.487 1.464 247 2HA GLY 38 2HA GLY 38 11.099 -3.891 1.431 248 H LEU 39 HN LEU 39 13.251 -2.968 -1.251 249 HA LEU 39 HA LEU 39 14.593 -5.467 -1.297 250 1HB LEU 39 2HB LEU 39 14.302 -3.624 -3.115 251 2HB LEU 39 3HB LEU 39 15.689 -2.835 -2.373 252 HG LEU 39 HG LEU 39 17.001 -4.949 -2.918 253 1HD1 LEU 39 1HD1 LEU 39 14.416 -5.660 -4.412 254 2HD1 LEU 39 2HD1 LEU 39 15.982 -6.452 -4.670 255 3HD1 LEU 39 3HD1 LEU 39 15.173 -6.610 -3.113 256 1HD2 LEU 39 3HD2 LEU 39 17.052 -2.955 -4.355 257 2HD2 LEU 39 1HD2 LEU 39 17.141 -4.423 -5.333 258 3HD2 LEU 39 2HD2 LEU 39 15.613 -3.519 -5.231 259 HA PRO 40 HA PRO 40 16.631 -4.830 2.435 260 1HB PRO 40 2HB PRO 40 18.642 -6.701 2.478 261 2HB PRO 40 3HB PRO 40 16.903 -7.090 2.503 262 1HG PRO 40 2HG PRO 40 18.714 -6.932 0.069 263 2HG PRO 40 3HG PRO 40 17.684 -8.323 0.528 264 1HD PRO 40 2HD PRO 40 16.814 -6.530 -1.256 265 2HD PRO 40 3HD PRO 40 15.684 -7.066 0.016 Start of MODEL 14 Raw file had 265 H/Q atoms Start of MODEL 14 1 1H ASP 1 1HN ASP 1 -7.324 3.419 14.158 2 2H ASP 1 2HN ASP 1 -6.611 4.155 12.881 3 3H ASP 1 3HN ASP 1 -8.249 4.331 13.116 4 HA ASP 1 HA ASP 1 -8.483 1.926 12.807 5 1HB ASP 1 2HB ASP 1 -7.176 3.549 10.585 6 2HB ASP 1 3HB ASP 1 -7.553 1.856 10.329 7 HA PRO 2 HA PRO 2 -4.729 -0.401 13.547 8 1HB PRO 2 2HB PRO 2 -5.122 -2.181 11.239 9 2HB PRO 2 3HB PRO 2 -5.147 -2.597 12.955 10 1HG PRO 2 2HG PRO 2 -7.446 -2.594 11.394 11 2HG PRO 2 3HG PRO 2 -7.455 -2.210 13.132 12 1HD PRO 2 2HD PRO 2 -7.448 -0.315 10.815 13 2HD PRO 2 3HD PRO 2 -8.424 -0.256 12.316 14 H MET 3 HN MET 3 -2.941 0.805 12.933 15 HA MET 3 HA MET 3 -1.406 1.866 11.690 16 1HB MET 3 2HB MET 3 -0.283 0.596 10.261 17 2HB MET 3 3HB MET 3 -1.365 -0.624 10.855 18 1HG MET 3 2HG MET 3 -2.827 -0.003 8.740 19 2HG MET 3 3HG MET 3 -1.342 0.665 8.145 20 1HE MET 3 3HE MET 3 0.987 -0.882 8.011 21 2HE MET 3 1HE MET 3 0.695 -1.653 9.590 22 3HE MET 3 2HE MET 3 0.907 -2.654 8.137 23 H THR 4 HN THR 4 -1.200 2.698 9.062 24 HA THR 4 HA THR 4 -3.691 4.232 8.467 25 HB THR 4 HB THR 4 -2.529 6.199 8.120 26 HG1 THR 4 1HG THR 4 -0.352 6.385 8.070 27 1HG2 THR 4 3HG2 THR 4 -2.850 5.718 10.519 28 2HG2 THR 4 1HG2 THR 4 -1.227 5.011 10.615 29 3HG2 THR 4 2HG2 THR 4 -1.409 6.714 10.211 30 H CYS 5 HN CYS 5 -3.464 5.169 6.222 31 HA CYS 5 HA CYS 5 -3.021 3.102 4.269 32 1HB CYS 5 2HB CYS 5 -4.428 4.901 3.624 33 2HB CYS 5 3HB CYS 5 -3.259 6.139 4.105 34 H GLU 6 HN GLU 6 -1.102 5.784 5.566 35 HA GLU 6 HA GLU 6 1.185 5.451 3.880 36 1HB GLU 6 2HB GLU 6 0.686 7.329 5.574 37 2HB GLU 6 3HB GLU 6 1.407 6.301 6.788 38 1HG GLU 6 2HG GLU 6 3.156 7.644 6.119 39 2HG GLU 6 3HG GLU 6 3.428 6.178 5.170 40 H GLN 7 HN GLN 7 0.531 4.240 7.225 41 HA GLN 7 HA GLN 7 2.921 2.791 7.397 42 1HB GLN 7 2HB GLN 7 0.349 1.850 8.614 43 2HB GLN 7 3HB GLN 7 1.967 1.399 9.117 44 1HG GLN 7 2HG GLN 7 0.590 4.064 9.493 45 2HG GLN 7 3HG GLN 7 1.190 2.965 10.707 46 1HE2 GLN 7 2HE2 GLN 7 3.707 5.638 8.846 47 2HE2 GLN 7 1HE2 GLN 7 1.996 5.544 8.487 48 H ALA 8 HN ALA 8 -0.220 1.623 6.036 49 HA ALA 8 HA ALA 8 0.548 -1.042 5.541 50 1HB ALA 8 1HB ALA 8 -1.729 -0.135 5.179 51 2HB ALA 8 2HB ALA 8 -1.165 0.748 3.753 52 3HB ALA 8 3HB ALA 8 -1.130 -1.026 3.766 53 H MET 9 HN MET 9 0.975 1.816 3.462 54 HA MET 9 HA MET 9 2.319 0.523 1.334 55 1HB MET 9 2HB MET 9 1.084 2.636 1.361 56 2HB MET 9 3HB MET 9 2.371 3.354 2.359 57 1HG MET 9 2HG MET 9 3.952 3.095 0.475 58 2HG MET 9 3HG MET 9 2.605 2.588 -0.550 59 1HE MET 9 3HE MET 9 0.254 4.582 0.669 60 2HE MET 9 1HE MET 9 0.430 5.998 -0.371 61 3HE MET 9 2HE MET 9 0.477 4.388 -1.091 62 H ALA 10 HN ALA 10 3.485 2.418 4.005 63 HA ALA 10 HA ALA 10 6.261 2.461 3.445 64 1HB ALA 10 1HB ALA 10 4.975 4.058 4.885 65 2HB ALA 10 2HB ALA 10 4.674 2.760 6.041 66 3HB ALA 10 3HB ALA 10 6.327 3.338 5.780 67 H SER 11 HN SER 11 4.092 0.190 4.994 68 HA SER 11 HA SER 11 6.250 -1.572 5.990 69 1HB SER 11 2HB SER 11 3.242 -1.999 5.946 70 2HB SER 11 3HB SER 11 4.441 -3.018 6.754 71 HG SER 11 HG SER 11 3.989 -0.264 7.274 72 H CYS 12 HN CYS 12 4.683 -1.005 2.881 73 HA CYS 12 HA CYS 12 5.096 -2.134 0.996 74 1HB CYS 12 2HB CYS 12 7.379 -2.797 1.833 75 2HB CYS 12 3HB CYS 12 6.641 -4.353 2.295 76 H GLU 13 HN GLU 13 2.914 -2.673 3.115 77 HA GLU 13 HA GLU 13 2.507 -5.569 2.929 78 1HB GLU 13 2HB GLU 13 2.540 -4.224 5.111 79 2HB GLU 13 3HB GLU 13 0.976 -3.570 4.614 80 1HG GLU 13 2HG GLU 13 0.460 -5.357 6.039 81 2HG GLU 13 3HG GLU 13 0.237 -6.083 4.436 82 H HIS 14 HN HIS 14 1.898 -5.529 0.661 83 HA HIS 14 HA HIS 14 -0.247 -3.958 -0.378 84 1HB HIS 14 2HB HIS 14 0.046 -4.958 -2.252 85 2HB HIS 14 3HB HIS 14 1.508 -5.667 -1.575 86 HD1 HIS 14 HD1 HIS 14 -2.249 -6.444 -2.087 87 HD2 HIS 14 HD2 HIS 14 1.453 -8.356 -1.596 88 HE1 HIS 14 HE1 HIS 14 -2.694 -8.925 -2.301 89 H THR 15 HN THR 15 -0.283 -6.958 1.520 90 HA THR 15 HA THR 15 -2.972 -7.528 0.747 91 HB THR 15 HB THR 15 -2.975 -9.003 2.746 92 HG1 THR 15 1HG THR 15 -0.333 -7.974 3.039 93 1HG2 THR 15 1HG2 THR 15 -2.151 -9.706 0.518 94 2HG2 THR 15 2HG2 THR 15 -0.526 -9.117 0.900 95 3HG2 THR 15 3HG2 THR 15 -1.200 -10.485 1.802 96 H MET 16 HN MET 16 -1.590 -5.365 3.257 97 HA MET 16 HA MET 16 -4.234 -4.751 4.353 98 1HB MET 16 2HB MET 16 -1.369 -4.591 5.125 99 2HB MET 16 3HB MET 16 -2.406 -3.359 5.734 100 1HG MET 16 2HG MET 16 -2.288 -5.130 7.299 101 2HG MET 16 3HG MET 16 -3.934 -5.066 6.669 102 1HE MET 16 1HE MET 16 -4.829 -6.815 4.773 103 2HE MET 16 2HE MET 16 -4.434 -8.517 5.050 104 3HE MET 16 3HE MET 16 -5.140 -7.539 6.343 105 H CYS 17 HN CYS 17 -2.716 -3.811 1.624 106 HA CYS 17 HA CYS 17 -2.679 -0.987 1.773 107 1HB CYS 17 2HB CYS 17 -2.810 -3.040 -0.332 108 2HB CYS 17 3HB CYS 17 -3.719 -1.631 -0.739 109 H GLY 18 HN GLY 18 -5.341 -3.066 2.425 110 1HA GLY 18 1HA GLY 18 -7.500 -1.716 1.206 111 2HA GLY 18 2HA GLY 18 -7.541 -2.695 2.676 112 OH TYR 19 OH TYR 19 -5.874 -3.486 9.275 113 H TYR 19 HN TYR 19 -5.443 -0.808 3.982 114 HA TYR 19 HA TYR 19 -7.344 1.013 5.139 115 1HB TYR 19 2HB TYR 19 -4.310 0.938 5.289 116 2HB TYR 19 3HB TYR 19 -5.374 1.889 6.321 117 HD1 TYR 19 HD2 TYR 19 -7.430 0.333 7.378 118 HD2 TYR 19 HD1 TYR 19 -3.459 -0.986 6.351 119 HE1 TYR 19 HE2 TYR 19 -7.707 -1.694 8.799 120 HE2 TYR 19 HE1 TYR 19 -3.732 -2.942 7.849 121 HH TYR 19 HH TYR 19 -5.002 -3.847 9.501 122 H CYS 20 HN CYS 20 -5.182 1.172 2.391 123 HA CYS 20 HA CYS 20 -5.617 4.081 1.909 124 1HB CYS 20 2HB CYS 20 -4.291 1.979 0.180 125 2HB CYS 20 3HB CYS 20 -4.409 3.693 -0.125 126 H GLN 21 HN GLN 21 -6.985 4.691 0.110 127 HA GLN 21 HA GLN 21 -8.739 2.731 -1.124 128 1HB GLN 21 2HB GLN 21 -10.750 3.552 0.118 129 2HB GLN 21 3HB GLN 21 -9.629 2.588 1.084 130 1HG GLN 21 2HG GLN 21 -8.638 4.851 1.900 131 2HG GLN 21 3HG GLN 21 -10.067 5.594 1.178 132 1HE2 GLN 21 2HE2 GLN 21 -10.648 4.966 4.832 133 2HE2 GLN 21 1HE2 GLN 21 -9.527 5.885 3.834 134 H GLY 22 HN GLY 22 -10.182 3.786 -2.588 135 1HA GLY 22 1HA GLY 22 -10.532 5.412 -4.248 136 2HA GLY 22 2HA GLY 22 -9.749 6.623 -3.217 137 HA PRO 23 HA PRO 23 -6.869 5.280 -6.677 138 1HB PRO 23 2HB PRO 23 -5.303 7.574 -6.707 139 2HB PRO 23 3HB PRO 23 -6.808 7.337 -7.640 140 1HG PRO 23 2HG PRO 23 -6.470 8.726 -4.981 141 2HG PRO 23 3HG PRO 23 -7.399 9.273 -6.407 142 1HD PRO 23 2HD PRO 23 -8.615 8.100 -4.312 143 2HD PRO 23 3HD PRO 23 -9.139 7.685 -5.974 144 H LEU 24 HN LEU 24 -6.148 6.618 -3.469 145 HA LEU 24 HA LEU 24 -3.474 5.938 -3.318 146 1HB LEU 24 2HB LEU 24 -5.688 6.264 -1.307 147 2HB LEU 24 3HB LEU 24 -4.098 5.704 -0.771 148 HG LEU 24 HG LEU 24 -4.442 8.214 -2.398 149 1HD1 LEU 24 3HD1 LEU 24 -5.634 8.353 -0.269 150 2HD1 LEU 24 1HD1 LEU 24 -4.176 7.770 0.587 151 3HD1 LEU 24 2HD1 LEU 24 -4.155 9.352 -0.248 152 1HD2 LEU 24 3HD2 LEU 24 -2.155 7.029 -0.743 153 2HD2 LEU 24 1HD2 LEU 24 -2.127 7.353 -2.487 154 3HD2 LEU 24 2HD2 LEU 24 -2.181 8.697 -1.351 155 OH TYR 25 OH TYR 25 -5.765 -4.286 -3.982 156 H TYR 25 HN TYR 25 -6.273 3.774 -3.152 157 HA TYR 25 HA TYR 25 -4.839 1.546 -1.931 158 1HB TYR 25 2HB TYR 25 -7.272 1.443 -2.098 159 2HB TYR 25 3HB TYR 25 -7.210 1.672 -3.832 160 HD1 TYR 25 HD2 TYR 25 -5.975 -0.693 -1.176 161 HD2 TYR 25 HD1 TYR 25 -7.090 -0.182 -5.288 162 HE1 TYR 25 HE2 TYR 25 -5.432 -3.067 -1.639 163 HE2 TYR 25 HE1 TYR 25 -6.801 -2.596 -5.683 164 HH TYR 25 HH TYR 25 -5.278 -4.694 -3.254 165 H MET 26 HN MET 26 -5.474 2.514 -5.332 166 HA MET 26 HA MET 26 -3.810 0.424 -6.357 167 1HB MET 26 2HB MET 26 -5.471 2.490 -7.455 168 2HB MET 26 3HB MET 26 -3.890 2.555 -8.228 169 1HG MET 26 2HG MET 26 -5.553 1.185 -9.375 170 2HG MET 26 3HG MET 26 -4.060 0.325 -9.048 171 1HE MET 26 1HE MET 26 -4.052 -1.967 -8.344 172 2HE MET 26 2HE MET 26 -4.304 -1.612 -6.623 173 3HE MET 26 3HE MET 26 -5.305 -2.823 -7.424 174 H THR 27 HN THR 27 -3.082 3.749 -5.295 175 HA THR 27 HA THR 27 -0.462 3.646 -6.396 176 HB THR 27 HB THR 27 -1.753 5.419 -4.357 177 HG1 THR 27 1HG THR 27 -0.594 5.730 -6.959 178 1HG2 THR 27 2HG2 THR 27 1.168 5.573 -5.155 179 2HG2 THR 27 3HG2 THR 27 0.257 6.848 -4.328 180 3HG2 THR 27 1HG2 THR 27 0.521 5.315 -3.518 181 H CYS 28 HN CYS 28 -1.557 3.115 -3.045 182 HA CYS 28 HA CYS 28 0.981 2.328 -2.095 183 1HB CYS 28 2HB CYS 28 -0.156 1.563 -0.183 184 2HB CYS 28 3HB CYS 28 -1.184 2.859 -0.835 185 H ILE 29 HN ILE 29 -1.530 0.512 -3.984 186 HA ILE 29 HA ILE 29 -0.314 -1.946 -3.495 187 HB ILE 29 HB ILE 29 -2.170 -0.950 -5.630 188 1HG1 ILE 29 2HG1 ILE 29 -3.102 -1.544 -3.381 189 2HG1 ILE 29 3HG1 ILE 29 -3.680 -2.592 -4.677 190 1HG2 ILE 29 3HG2 ILE 29 -0.745 -3.620 -5.581 191 2HG2 ILE 29 1HG2 ILE 29 -2.263 -3.310 -6.462 192 3HG2 ILE 29 2HG2 ILE 29 -0.792 -2.440 -6.896 193 1HD1 ILE 29 1HD1 ILE 29 -2.013 -4.315 -3.945 194 2HD1 ILE 29 2HD1 ILE 29 -1.586 -3.269 -2.579 195 3HD1 ILE 29 3HD1 ILE 29 -3.221 -3.886 -2.718 196 H GLY 30 HN GLY 30 0.033 0.311 -6.203 197 1HA GLY 30 1HA GLY 30 1.923 -0.924 -7.767 198 2HA GLY 30 2HA GLY 30 1.945 0.820 -7.414 199 H ILE 31 HN ILE 31 2.574 1.000 -4.837 200 HA ILE 31 HA ILE 31 5.407 0.514 -4.774 201 HB ILE 31 HB ILE 31 3.283 1.538 -2.849 202 1HG1 ILE 31 2HG1 ILE 31 5.903 2.846 -3.642 203 2HG1 ILE 31 3HG1 ILE 31 4.534 2.824 -4.771 204 1HG2 ILE 31 2HG2 ILE 31 6.143 0.872 -2.088 205 2HG2 ILE 31 3HG2 ILE 31 5.173 2.051 -1.202 206 3HG2 ILE 31 1HG2 ILE 31 4.662 0.372 -1.253 207 1HD1 ILE 31 1HD1 ILE 31 3.082 3.929 -3.122 208 2HD1 ILE 31 2HD1 ILE 31 4.447 4.015 -1.978 209 3HD1 ILE 31 3HD1 ILE 31 4.524 4.883 -3.505 210 H THR 32 HN THR 32 2.833 -0.933 -2.782 211 HA THR 32 HA THR 32 4.644 -2.531 -1.343 212 HB THR 32 HB THR 32 2.596 -3.664 -0.523 213 HG1 THR 32 1HG THR 32 1.298 -1.880 -2.300 214 1HG2 THR 32 2HG2 THR 32 2.558 -0.611 -0.644 215 2HG2 THR 32 3HG2 THR 32 1.466 -1.581 0.378 216 3HG2 THR 32 1HG2 THR 32 3.190 -1.595 0.640 217 H THR 33 HN THR 33 2.791 -3.235 -4.253 218 HA THR 33 HA THR 33 3.664 -6.043 -4.297 219 HB THR 33 HB THR 33 2.295 -6.353 -6.182 220 HG1 THR 33 1HG THR 33 2.021 -3.522 -6.107 221 1HG2 THR 33 1HG2 THR 33 1.275 -6.355 -3.977 222 2HG2 THR 33 2HG2 THR 33 0.804 -4.647 -4.213 223 3HG2 THR 33 3HG2 THR 33 0.136 -5.920 -5.258 224 H ASP 34 HN ASP 34 5.287 -3.159 -4.882 225 HA ASP 34 HA ASP 34 6.352 -3.691 -7.468 226 1HB ASP 34 2HB ASP 34 6.479 -1.507 -6.085 227 2HB ASP 34 3HB ASP 34 7.834 -2.278 -5.239 228 HA PRO 35 HA PRO 35 9.082 -7.101 -6.174 229 1HB PRO 35 2HB PRO 35 11.034 -6.824 -8.148 230 2HB PRO 35 3HB PRO 35 9.518 -7.753 -8.302 231 1HG PRO 35 2HG PRO 35 10.105 -4.952 -9.253 232 2HG PRO 35 3HG PRO 35 9.200 -6.232 -10.107 233 1HD PRO 35 2HD PRO 35 7.972 -4.201 -8.824 234 2HD PRO 35 3HD PRO 35 7.237 -5.816 -8.746 235 H GLU 36 HN GLU 36 10.282 -3.805 -7.025 236 HA GLU 36 HA GLU 36 12.636 -4.158 -5.386 237 1HB GLU 36 2HB GLU 36 12.444 -3.086 -7.779 238 2HB GLU 36 3HB GLU 36 11.847 -1.662 -6.915 239 1HG GLU 36 2HG GLU 36 13.935 -1.846 -5.466 240 2HG GLU 36 3HG GLU 36 14.443 -3.168 -6.528 241 H CYS 37 HN CYS 37 10.093 -4.109 -4.080 242 HA CYS 37 HA CYS 37 9.344 -1.584 -3.036 243 1HB CYS 37 2HB CYS 37 7.933 -3.658 -2.912 244 2HB CYS 37 3HB CYS 37 8.951 -4.207 -1.563 245 H GLY 38 HN GLY 38 11.373 -0.539 -2.469 246 1HA GLY 38 1HA GLY 38 12.992 0.188 -0.962 247 2HA GLY 38 2HA GLY 38 12.055 -0.586 0.332 248 H LEU 39 HN LEU 39 13.606 -1.875 -2.607 249 HA LEU 39 HA LEU 39 14.150 -4.331 -1.451 250 1HB LEU 39 2HB LEU 39 13.990 -3.506 -3.872 251 2HB LEU 39 3HB LEU 39 15.709 -3.175 -3.812 252 HG LEU 39 HG LEU 39 14.938 -5.281 -4.893 253 1HD1 LEU 39 3HD1 LEU 39 17.021 -5.491 -2.726 254 2HD1 LEU 39 1HD1 LEU 39 16.685 -6.781 -3.896 255 3HD1 LEU 39 2HD1 LEU 39 17.206 -5.178 -4.445 256 1HD2 LEU 39 1HD2 LEU 39 13.126 -5.834 -3.319 257 2HD2 LEU 39 2HD2 LEU 39 14.176 -7.171 -3.811 258 3HD2 LEU 39 3HD2 LEU 39 14.336 -6.475 -2.195 259 HA PRO 40 HA PRO 40 17.397 -2.939 1.090 260 1HB PRO 40 2HB PRO 40 18.328 -5.185 2.303 261 2HB PRO 40 3HB PRO 40 16.650 -4.612 2.505 262 1HG PRO 40 2HG PRO 40 17.652 -6.750 0.618 263 2HG PRO 40 3HG PRO 40 16.256 -6.853 1.706 264 1HD PRO 40 2HD PRO 40 16.106 -6.219 -0.939 265 2HD PRO 40 3HD PRO 40 14.929 -5.538 0.182 Start of MODEL 15 Raw file had 265 H/Q atoms Start of MODEL 15 1 1H ASP 1 3HN ASP 1 -3.812 -4.809 12.458 2 2H ASP 1 1HN ASP 1 -2.194 -4.879 12.545 3 3H ASP 1 2HN ASP 1 -3.116 -5.828 13.573 4 HA ASP 1 HA ASP 1 -3.827 -3.997 14.811 5 1HB ASP 1 2HB ASP 1 -0.865 -3.862 14.071 6 2HB ASP 1 3HB ASP 1 -1.563 -2.586 15.050 7 HA PRO 2 HA PRO 2 -5.048 -0.526 12.423 8 1HB PRO 2 2HB PRO 2 -4.852 1.634 14.074 9 2HB PRO 2 3HB PRO 2 -6.120 0.386 14.272 10 1HG PRO 2 2HG PRO 2 -3.467 0.552 15.742 11 2HG PRO 2 3HG PRO 2 -5.092 0.312 16.441 12 1HD PRO 2 2HD PRO 2 -3.470 -1.790 15.983 13 2HD PRO 2 3HD PRO 2 -5.206 -1.923 15.611 14 H MET 3 HN MET 3 -4.103 1.251 11.221 15 HA MET 3 HA MET 3 -1.344 2.044 11.667 16 1HB MET 3 2HB MET 3 -0.368 0.749 9.944 17 2HB MET 3 3HB MET 3 -1.429 -0.411 10.691 18 1HG MET 3 2HG MET 3 -3.180 0.060 9.050 19 2HG MET 3 3HG MET 3 -2.156 1.202 8.218 20 1HE MET 3 2HE MET 3 -2.552 -2.558 9.109 21 2HE MET 3 3HE MET 3 -1.259 -3.244 8.090 22 3HE MET 3 1HE MET 3 -0.834 -2.305 9.538 23 H THR 4 HN THR 4 -0.744 3.459 9.635 24 HA THR 4 HA THR 4 -3.137 4.892 8.652 25 HB THR 4 HB THR 4 -1.328 6.385 7.813 26 HG1 THR 4 1HG THR 4 0.760 6.065 8.717 27 1HG2 THR 4 3HG2 THR 4 -2.463 6.783 10.018 28 2HG2 THR 4 1HG2 THR 4 -1.240 5.786 10.825 29 3HG2 THR 4 2HG2 THR 4 -0.768 7.313 10.073 30 H CYS 5 HN CYS 5 -3.188 5.452 6.316 31 HA CYS 5 HA CYS 5 -2.879 3.194 4.547 32 1HB CYS 5 2HB CYS 5 -4.366 4.922 3.859 33 2HB CYS 5 3HB CYS 5 -3.148 6.183 4.127 34 H GLU 6 HN GLU 6 -0.909 6.018 5.330 35 HA GLU 6 HA GLU 6 1.463 5.553 3.956 36 1HB GLU 6 2HB GLU 6 1.347 7.472 5.280 37 2HB GLU 6 3HB GLU 6 0.753 6.608 6.676 38 1HG GLU 6 2HG GLU 6 3.292 5.685 6.642 39 2HG GLU 6 3HG GLU 6 3.535 7.093 5.628 40 H GLN 7 HN GLN 7 0.716 4.198 7.254 41 HA GLN 7 HA GLN 7 2.984 2.556 7.252 42 1HB GLN 7 2HB GLN 7 0.320 2.176 8.595 43 2HB GLN 7 3HB GLN 7 1.687 1.083 8.826 44 1HG GLN 7 2HG GLN 7 1.282 3.765 10.050 45 2HG GLN 7 3HG GLN 7 1.999 2.304 10.671 46 1HE2 GLN 7 2HE2 GLN 7 4.327 5.012 8.568 47 2HE2 GLN 7 1HE2 GLN 7 2.599 5.227 8.706 48 H ALA 8 HN ALA 8 -0.264 1.673 5.988 49 HA ALA 8 HA ALA 8 0.250 -1.024 5.426 50 1HB ALA 8 3HB ALA 8 -1.908 0.110 4.976 51 2HB ALA 8 1HB ALA 8 -1.188 0.962 3.601 52 3HB ALA 8 2HB ALA 8 -1.333 -0.801 3.563 53 H MET 9 HN MET 9 1.083 1.774 3.417 54 HA MET 9 HA MET 9 2.446 0.330 1.355 55 1HB MET 9 2HB MET 9 1.314 2.443 1.128 56 2HB MET 9 3HB MET 9 2.415 3.176 2.324 57 1HG MET 9 2HG MET 9 4.303 2.851 0.692 58 2HG MET 9 3HG MET 9 3.070 2.442 -0.517 59 1HE MET 9 1HE MET 9 1.033 4.152 -1.060 60 2HE MET 9 2HE MET 9 0.689 4.578 0.627 61 3HE MET 9 3HE MET 9 1.017 5.852 -0.555 62 H ALA 10 HN ALA 10 3.530 2.193 4.128 63 HA ALA 10 HA ALA 10 6.322 2.109 3.610 64 1HB ALA 10 1HB ALA 10 5.070 3.707 5.103 65 2HB ALA 10 2HB ALA 10 4.838 2.372 6.246 66 3HB ALA 10 3HB ALA 10 6.462 2.961 5.896 67 H SER 11 HN SER 11 4.050 -0.090 5.090 68 HA SER 11 HA SER 11 6.134 -1.874 6.147 69 1HB SER 11 2HB SER 11 4.335 -3.354 6.823 70 2HB SER 11 3HB SER 11 4.209 -1.734 7.494 71 HG SER 11 HG SER 11 2.662 -1.307 5.783 72 H CYS 12 HN CYS 12 4.462 -1.335 3.084 73 HA CYS 12 HA CYS 12 4.781 -2.345 1.136 74 1HB CYS 12 2HB CYS 12 7.208 -2.770 1.818 75 2HB CYS 12 3HB CYS 12 6.697 -4.425 2.216 76 H GLU 13 HN GLU 13 2.875 -3.232 3.323 77 HA GLU 13 HA GLU 13 2.360 -6.094 2.669 78 1HB GLU 13 2HB GLU 13 1.262 -4.220 4.804 79 2HB GLU 13 3HB GLU 13 0.691 -5.864 4.502 80 1HG GLU 13 2HG GLU 13 2.975 -6.748 4.960 81 2HG GLU 13 3HG GLU 13 3.538 -5.089 5.302 82 H HIS 14 HN HIS 14 1.782 -5.604 0.464 83 HA HIS 14 HA HIS 14 -0.216 -3.810 -0.382 84 1HB HIS 14 2HB HIS 14 -0.260 -4.883 -2.343 85 2HB HIS 14 3HB HIS 14 1.257 -5.569 -1.753 86 HD1 HIS 14 HD1 HIS 14 -2.557 -6.560 -1.950 87 HD2 HIS 14 HD2 HIS 14 1.323 -8.141 -1.685 88 HE1 HIS 14 HE1 HIS 14 -2.801 -9.076 -1.985 89 H THR 15 HN THR 15 -0.477 -6.824 1.314 90 HA THR 15 HA THR 15 -3.093 -7.545 0.755 91 HB THR 15 HB THR 15 -2.610 -8.722 3.070 92 HG1 THR 15 1HG THR 15 -0.428 -8.315 3.782 93 1HG2 THR 15 2HG2 THR 15 -2.117 -9.707 0.809 94 2HG2 THR 15 3HG2 THR 15 -0.526 -8.917 0.833 95 3HG2 THR 15 1HG2 THR 15 -0.901 -10.163 2.031 96 H MET 16 HN MET 16 -1.610 -5.376 3.273 97 HA MET 16 HA MET 16 -4.165 -4.669 4.455 98 1HB MET 16 2HB MET 16 -1.243 -4.441 4.995 99 2HB MET 16 3HB MET 16 -2.316 -3.299 5.729 100 1HG MET 16 2HG MET 16 -1.938 -5.177 7.195 101 2HG MET 16 3HG MET 16 -3.641 -5.144 6.730 102 1HE MET 16 1HE MET 16 -4.606 -6.860 4.833 103 2HE MET 16 2HE MET 16 -4.242 -8.540 5.279 104 3HE MET 16 3HE MET 16 -4.736 -7.374 6.525 105 H CYS 17 HN CYS 17 -3.210 -3.781 1.495 106 HA CYS 17 HA CYS 17 -3.133 -0.955 1.635 107 1HB CYS 17 2HB CYS 17 -3.868 -3.049 -0.415 108 2HB CYS 17 3HB CYS 17 -4.413 -1.449 -0.647 109 H GLY 18 HN GLY 18 -5.589 -3.023 2.793 110 1HA GLY 18 1HA GLY 18 -7.944 -1.668 1.936 111 2HA GLY 18 2HA GLY 18 -7.756 -2.661 3.387 112 OH TYR 19 OH TYR 19 -5.766 -2.183 10.529 113 H TYR 19 HN TYR 19 -5.428 -0.620 4.164 114 HA TYR 19 HA TYR 19 -7.156 1.280 5.578 115 1HB TYR 19 2HB TYR 19 -4.159 0.869 5.417 116 2HB TYR 19 3HB TYR 19 -4.911 2.187 6.297 117 HD1 TYR 19 HD1 TYR 19 -4.672 -1.552 6.166 118 HD2 TYR 19 HD2 TYR 19 -5.903 1.874 8.467 119 HE1 TYR 19 HE1 TYR 19 -5.025 -3.005 8.118 120 HE2 TYR 19 HE2 TYR 19 -6.251 0.409 10.437 121 HH TYR 19 HH TYR 19 -5.354 -3.054 10.418 122 H CYS 20 HN CYS 20 -5.656 1.154 2.463 123 HA CYS 20 HA CYS 20 -5.835 4.117 1.979 124 1HB CYS 20 2HB CYS 20 -4.603 1.927 0.304 125 2HB CYS 20 3HB CYS 20 -4.626 3.648 -0.020 126 H GLN 21 HN GLN 21 -6.981 4.553 -0.192 127 HA GLN 21 HA GLN 21 -8.834 2.482 -1.132 128 1HB GLN 21 2HB GLN 21 -10.762 4.153 -0.918 129 2HB GLN 21 3HB GLN 21 -10.323 3.176 0.481 130 1HG GLN 21 2HG GLN 21 -9.495 4.943 1.694 131 2HG GLN 21 3HG GLN 21 -9.011 5.867 0.273 132 1HE2 GLN 21 2HE2 GLN 21 -12.118 7.533 -0.136 133 2HE2 GLN 21 1HE2 GLN 21 -10.545 7.181 -0.840 134 H GLY 22 HN GLY 22 -9.897 3.029 -3.113 135 1HA GLY 22 1HA GLY 22 -9.633 3.519 -5.292 136 2HA GLY 22 2HA GLY 22 -9.866 5.150 -4.702 137 HA PRO 23 HA PRO 23 -6.071 5.755 -6.981 138 1HB PRO 23 2HB PRO 23 -5.289 8.223 -6.071 139 2HB PRO 23 3HB PRO 23 -6.691 7.986 -7.140 140 1HG PRO 23 2HG PRO 23 -6.730 8.287 -4.133 141 2HG PRO 23 3HG PRO 23 -7.698 9.151 -5.350 142 1HD PRO 23 2HD PRO 23 -8.678 6.958 -4.065 143 2HD PRO 23 3HD PRO 23 -9.034 7.215 -5.783 144 H LEU 24 HN LEU 24 -6.183 6.402 -3.480 145 HA LEU 24 HA LEU 24 -3.413 5.999 -3.076 146 1HB LEU 24 2HB LEU 24 -5.837 6.127 -1.251 147 2HB LEU 24 3HB LEU 24 -4.243 5.661 -0.655 148 HG LEU 24 HG LEU 24 -4.806 8.275 -2.063 149 1HD1 LEU 24 2HD1 LEU 24 -4.310 7.372 0.775 150 2HD1 LEU 24 3HD1 LEU 24 -4.371 9.080 0.274 151 3HD1 LEU 24 1HD1 LEU 24 -5.833 8.045 0.129 152 1HD2 LEU 24 2HD2 LEU 24 -2.371 7.311 -0.517 153 2HD2 LEU 24 3HD2 LEU 24 -2.373 7.596 -2.288 154 3HD2 LEU 24 1HD2 LEU 24 -2.612 8.929 -1.162 155 OH TYR 25 OH TYR 25 -6.072 -4.293 -3.696 156 H TYR 25 HN TYR 25 -6.250 3.816 -2.837 157 HA TYR 25 HA TYR 25 -4.836 1.505 -1.818 158 1HB TYR 25 2HB TYR 25 -7.215 1.478 -1.973 159 2HB TYR 25 3HB TYR 25 -7.214 1.749 -3.713 160 HD1 TYR 25 HD2 TYR 25 -6.769 -0.710 -1.007 161 HD2 TYR 25 HD1 TYR 25 -6.683 -0.075 -5.265 162 HE1 TYR 25 HE2 TYR 25 -6.502 -3.148 -1.371 163 HE2 TYR 25 HE1 TYR 25 -6.356 -2.497 -5.616 164 HH TYR 25 HH TYR 25 -5.657 -4.420 -4.563 165 H MET 26 HN MET 26 -5.365 2.721 -5.135 166 HA MET 26 HA MET 26 -3.821 0.629 -6.312 167 1HB MET 26 2HB MET 26 -4.864 3.358 -7.181 168 2HB MET 26 3HB MET 26 -3.784 2.442 -8.221 169 1HG MET 26 2HG MET 26 -6.320 1.285 -6.987 170 2HG MET 26 3HG MET 26 -6.301 1.990 -8.570 171 1HE MET 26 3HE MET 26 -5.079 1.001 -10.686 172 2HE MET 26 1HE MET 26 -3.512 0.961 -9.845 173 3HE MET 26 2HE MET 26 -4.118 -0.501 -10.642 174 H THR 27 HN THR 27 -2.916 3.729 -4.903 175 HA THR 27 HA THR 27 -0.256 3.580 -5.948 176 HB THR 27 HB THR 27 -1.649 5.361 -3.982 177 HG1 THR 27 1HG THR 27 -0.883 5.302 -6.623 178 1HG2 THR 27 1HG2 THR 27 1.329 5.348 -4.628 179 2HG2 THR 27 2HG2 THR 27 0.458 6.721 -3.918 180 3HG2 THR 27 3HG2 THR 27 0.586 5.204 -3.023 181 H CYS 28 HN CYS 28 -1.523 2.924 -2.648 182 HA CYS 28 HA CYS 28 0.937 1.936 -1.662 183 1HB CYS 28 2HB CYS 28 -0.327 0.910 0.085 184 2HB CYS 28 3HB CYS 28 -1.098 2.452 -0.331 185 H ILE 29 HN ILE 29 -1.616 0.394 -3.777 186 HA ILE 29 HA ILE 29 -0.447 -2.121 -3.506 187 HB ILE 29 HB ILE 29 -2.175 -0.957 -5.703 188 1HG1 ILE 29 2HG1 ILE 29 -3.298 -1.602 -3.535 189 2HG1 ILE 29 3HG1 ILE 29 -3.836 -2.503 -4.947 190 1HG2 ILE 29 2HG2 ILE 29 -0.811 -3.655 -5.560 191 2HG2 ILE 29 3HG2 ILE 29 -2.281 -3.385 -6.512 192 3HG2 ILE 29 1HG2 ILE 29 -0.791 -2.508 -6.898 193 1HD1 ILE 29 1HD1 ILE 29 -1.853 -3.506 -2.866 194 2HD1 ILE 29 2HD1 ILE 29 -3.557 -3.884 -2.937 195 3HD1 ILE 29 3HD1 ILE 29 -2.483 -4.440 -4.239 196 H GLY 30 HN GLY 30 -0.111 0.290 -6.071 197 1HA GLY 30 1HA GLY 30 1.767 -0.814 -7.754 198 2HA GLY 30 2HA GLY 30 1.727 0.913 -7.333 199 H ILE 31 HN ILE 31 2.463 1.062 -4.806 200 HA ILE 31 HA ILE 31 5.293 0.651 -4.895 201 HB ILE 31 HB ILE 31 3.301 1.608 -2.819 202 1HG1 ILE 31 2HG1 ILE 31 5.832 2.896 -3.973 203 2HG1 ILE 31 3HG1 ILE 31 4.272 2.951 -4.810 204 1HG2 ILE 31 2HG2 ILE 31 6.239 0.958 -2.363 205 2HG2 ILE 31 3HG2 ILE 31 5.368 2.116 -1.349 206 3HG2 ILE 31 1HG2 ILE 31 4.854 0.438 -1.380 207 1HD1 ILE 31 1HD1 ILE 31 3.226 4.014 -2.832 208 2HD1 ILE 31 2HD1 ILE 31 4.832 4.108 -2.069 209 3HD1 ILE 31 3HD1 ILE 31 4.514 4.987 -3.571 210 H THR 32 HN THR 32 2.879 -0.886 -2.696 211 HA THR 32 HA THR 32 4.730 -2.525 -1.430 212 HB THR 32 HB THR 32 2.809 -3.923 -0.757 213 HG1 THR 32 1HG THR 32 1.429 -2.145 -2.483 214 1HG2 THR 32 1HG2 THR 32 3.351 -1.227 -0.093 215 2HG2 THR 32 2HG2 THR 32 1.594 -1.303 -0.281 216 3HG2 THR 32 3HG2 THR 32 2.380 -2.379 0.844 217 H THR 33 HN THR 33 2.721 -3.254 -4.213 218 HA THR 33 HA THR 33 3.826 -5.926 -4.585 219 HB THR 33 HB THR 33 2.205 -6.184 -6.282 220 HG1 THR 33 1HG THR 33 1.957 -3.360 -6.112 221 1HG2 THR 33 1HG2 THR 33 1.403 -6.238 -4.009 222 2HG2 THR 33 2HG2 THR 33 0.901 -4.533 -4.161 223 3HG2 THR 33 3HG2 THR 33 0.170 -5.777 -5.192 224 H ASP 34 HN ASP 34 5.255 -2.967 -5.063 225 HA ASP 34 HA ASP 34 6.344 -3.310 -7.707 226 1HB ASP 34 2HB ASP 34 6.367 -1.147 -6.364 227 2HB ASP 34 3HB ASP 34 7.621 -1.870 -5.343 228 HA PRO 35 HA PRO 35 8.960 -6.786 -6.331 229 1HB PRO 35 2HB PRO 35 10.938 -6.651 -8.254 230 2HB PRO 35 3HB PRO 35 9.337 -7.395 -8.485 231 1HG PRO 35 2HG PRO 35 10.177 -4.588 -9.247 232 2HG PRO 35 3HG PRO 35 9.306 -5.775 -10.256 233 1HD PRO 35 2HD PRO 35 7.995 -3.836 -9.004 234 2HD PRO 35 3HD PRO 35 7.271 -5.450 -8.983 235 H GLU 36 HN GLU 36 10.136 -3.486 -7.039 236 HA GLU 36 HA GLU 36 12.562 -3.834 -5.506 237 1HB GLU 36 2HB GLU 36 12.149 -2.578 -7.775 238 2HB GLU 36 3HB GLU 36 11.457 -1.302 -6.768 239 1HG GLU 36 2HG GLU 36 13.633 -1.122 -5.553 240 2HG GLU 36 3HG GLU 36 14.178 -2.552 -6.434 241 H CYS 37 HN CYS 37 9.672 -3.633 -4.336 242 HA CYS 37 HA CYS 37 9.031 -1.252 -3.144 243 1HB CYS 37 2HB CYS 37 7.616 -3.293 -3.007 244 2HB CYS 37 3HB CYS 37 8.708 -3.932 -1.747 245 H GLY 38 HN GLY 38 10.993 -0.126 -2.443 246 1HA GLY 38 1HA GLY 38 12.637 0.491 -0.982 247 2HA GLY 38 2HA GLY 38 11.711 -0.268 0.321 248 H LEU 39 HN LEU 39 13.294 -1.564 -2.638 249 HA LEU 39 HA LEU 39 14.215 -3.926 -1.382 250 1HB LEU 39 2HB LEU 39 13.885 -3.282 -3.891 251 2HB LEU 39 3HB LEU 39 15.508 -2.617 -3.810 252 HG LEU 39 HG LEU 39 16.316 -4.938 -3.176 253 1HD1 LEU 39 2HD1 LEU 39 13.424 -5.688 -3.886 254 2HD1 LEU 39 3HD1 LEU 39 14.761 -6.830 -3.703 255 3HD1 LEU 39 1HD1 LEU 39 14.176 -5.938 -2.301 256 1HD2 LEU 39 3HD2 LEU 39 16.377 -4.106 -5.518 257 2HD2 LEU 39 1HD2 LEU 39 16.115 -5.851 -5.421 258 3HD2 LEU 39 2HD2 LEU 39 14.757 -4.779 -5.788 259 HA PRO 40 HA PRO 40 17.930 -2.161 0.541 260 1HB PRO 40 2HB PRO 40 19.431 -4.402 0.995 261 2HB PRO 40 3HB PRO 40 17.966 -4.008 1.931 262 1HG PRO 40 2HG PRO 40 18.174 -5.845 -0.473 263 2HG PRO 40 3HG PRO 40 17.410 -6.211 1.106 264 1HD PRO 40 2HD PRO 40 15.959 -5.408 -1.002 265 2HD PRO 40 3HD PRO 40 15.563 -4.793 0.623 Start of MODEL 16 Raw file had 265 H/Q atoms Start of MODEL 16 1 1H ASP 1 3HN ASP 1 -9.389 3.441 13.082 2 2H ASP 1 1HN ASP 1 -10.463 3.186 11.830 3 3H ASP 1 2HN ASP 1 -10.467 2.234 13.208 4 HA ASP 1 HA ASP 1 -9.208 0.804 12.383 5 1HB ASP 1 2HB ASP 1 -9.190 2.699 10.030 6 2HB ASP 1 3HB ASP 1 -8.102 1.334 10.050 7 HA PRO 2 HA PRO 2 -5.115 2.270 13.659 8 1HB PRO 2 2HB PRO 2 -3.748 -0.066 13.619 9 2HB PRO 2 3HB PRO 2 -5.079 0.172 14.791 10 1HG PRO 2 2HG PRO 2 -5.229 -1.185 12.078 11 2HG PRO 2 3HG PRO 2 -5.758 -1.871 13.633 12 1HD PRO 2 2HD PRO 2 -7.463 -0.603 11.922 13 2HD PRO 2 3HD PRO 2 -7.675 -0.452 13.691 14 H MET 3 HN MET 3 -2.869 1.965 12.592 15 HA MET 3 HA MET 3 -1.417 1.940 10.892 16 1HB MET 3 2HB MET 3 -2.155 -0.437 10.792 17 2HB MET 3 3HB MET 3 -3.365 0.020 9.571 18 1HG MET 3 2HG MET 3 -1.559 0.853 8.094 19 2HG MET 3 3HG MET 3 -0.373 0.355 9.312 20 1HE MET 3 1HE MET 3 -1.205 -2.554 10.147 21 2HE MET 3 2HE MET 3 -0.366 -3.512 8.900 22 3HE MET 3 3HE MET 3 0.455 -2.115 9.634 23 H THR 4 HN THR 4 -1.126 3.806 9.888 24 HA THR 4 HA THR 4 -3.138 5.019 8.278 25 HB THR 4 HB THR 4 -1.206 6.457 7.580 26 HG1 THR 4 1HG THR 4 0.738 6.123 8.778 27 1HG2 THR 4 1HG2 THR 4 -2.543 6.835 9.717 28 2HG2 THR 4 2HG2 THR 4 -1.306 5.920 10.593 29 3HG2 THR 4 3HG2 THR 4 -0.877 7.453 9.813 30 H CYS 5 HN CYS 5 -2.980 5.456 6.000 31 HA CYS 5 HA CYS 5 -2.544 3.211 4.290 32 1HB CYS 5 2HB CYS 5 -3.967 4.965 3.578 33 2HB CYS 5 3HB CYS 5 -2.731 6.213 3.805 34 H GLU 6 HN GLU 6 -0.532 6.037 5.196 35 HA GLU 6 HA GLU 6 1.865 5.428 3.921 36 1HB GLU 6 2HB GLU 6 1.679 7.430 5.219 37 2HB GLU 6 3HB GLU 6 1.306 6.560 6.694 38 1HG GLU 6 2HG GLU 6 3.560 7.414 6.817 39 2HG GLU 6 3HG GLU 6 3.714 5.666 6.602 40 H GLN 7 HN GLN 7 0.892 4.223 7.239 41 HA GLN 7 HA GLN 7 3.145 2.581 7.507 42 1HB GLN 7 2HB GLN 7 0.351 2.219 8.598 43 2HB GLN 7 3HB GLN 7 1.713 1.148 8.997 44 1HG GLN 7 2HG GLN 7 1.013 3.788 10.091 45 2HG GLN 7 3HG GLN 7 1.743 2.377 10.808 46 1HE2 GLN 7 2HE2 GLN 7 4.219 5.164 8.980 47 2HE2 GLN 7 1HE2 GLN 7 2.538 4.989 8.461 48 H ALA 8 HN ALA 8 -0.056 1.632 6.128 49 HA ALA 8 HA ALA 8 0.601 -1.101 5.745 50 1HB ALA 8 1HB ALA 8 -1.684 -0.142 5.475 51 2HB ALA 8 2HB ALA 8 -1.174 0.656 3.980 52 3HB ALA 8 3HB ALA 8 -1.199 -1.119 4.079 53 H MET 9 HN MET 9 0.972 1.656 3.544 54 HA MET 9 HA MET 9 2.177 0.285 1.392 55 1HB MET 9 2HB MET 9 1.022 2.412 1.341 56 2HB MET 9 3HB MET 9 2.245 3.137 2.415 57 1HG MET 9 2HG MET 9 3.924 2.929 0.607 58 2HG MET 9 3HG MET 9 2.631 2.406 -0.488 59 1HE MET 9 2HE MET 9 0.470 4.054 -0.992 60 2HE MET 9 3HE MET 9 0.233 4.383 0.740 61 3HE MET 9 1HE MET 9 0.371 5.723 -0.410 62 H ALA 10 HN ALA 10 3.538 2.015 4.106 63 HA ALA 10 HA ALA 10 6.267 1.932 3.359 64 1HB ALA 10 3HB ALA 10 4.852 2.247 6.045 65 2HB ALA 10 1HB ALA 10 6.571 2.577 5.776 66 3HB ALA 10 2HB ALA 10 5.326 3.541 4.948 67 H SER 11 HN SER 11 4.069 -0.267 4.969 68 HA SER 11 HA SER 11 6.179 -2.149 5.815 69 1HB SER 11 2HB SER 11 3.199 -2.672 5.539 70 2HB SER 11 3HB SER 11 4.395 -3.635 6.425 71 HG SER 11 HG SER 11 3.240 -1.155 7.036 72 H CYS 12 HN CYS 12 4.361 -1.387 2.843 73 HA CYS 12 HA CYS 12 4.254 -2.353 0.932 74 1HB CYS 12 2HB CYS 12 6.714 -3.854 1.696 75 2HB CYS 12 3HB CYS 12 5.869 -4.147 0.172 76 H GLU 13 HN GLU 13 2.631 -3.022 3.093 77 HA GLU 13 HA GLU 13 1.898 -5.878 2.860 78 1HB GLU 13 2HB GLU 13 0.831 -3.509 4.452 79 2HB GLU 13 3HB GLU 13 0.095 -5.113 4.439 80 1HG GLU 13 2HG GLU 13 3.030 -4.964 5.100 81 2HG GLU 13 3HG GLU 13 1.836 -4.466 6.328 82 H HIS 14 HN HIS 14 1.343 -5.861 0.531 83 HA HIS 14 HA HIS 14 -0.673 -4.067 -0.470 84 1HB HIS 14 2HB HIS 14 -0.556 -5.126 -2.365 85 2HB HIS 14 3HB HIS 14 0.925 -5.832 -1.701 86 HD1 HIS 14 HD1 HIS 14 -2.865 -6.669 -2.011 87 HD2 HIS 14 HD2 HIS 14 0.911 -8.473 -1.645 88 HE1 HIS 14 HE1 HIS 14 -3.280 -9.161 -1.834 89 H THR 15 HN THR 15 -0.610 -6.977 1.521 90 HA THR 15 HA THR 15 -3.244 -7.850 1.123 91 HB THR 15 HB THR 15 -2.776 -9.094 3.218 92 HG1 THR 15 1HG THR 15 -0.681 -8.697 4.170 93 1HG2 THR 15 1HG2 THR 15 -1.976 -9.850 0.969 94 2HG2 THR 15 2HG2 THR 15 -0.408 -9.081 1.292 95 3HG2 THR 15 3HG2 THR 15 -0.980 -10.401 2.326 96 H MET 16 HN MET 16 -1.835 -5.529 3.473 97 HA MET 16 HA MET 16 -4.536 -4.805 4.449 98 1HB MET 16 2HB MET 16 -1.788 -4.741 5.530 99 2HB MET 16 3HB MET 16 -2.558 -3.212 5.672 100 1HG MET 16 2HG MET 16 -3.095 -4.467 7.609 101 2HG MET 16 3HG MET 16 -4.582 -4.258 6.656 102 1HE MET 16 3HE MET 16 -1.653 -6.584 7.609 103 2HE MET 16 1HE MET 16 -2.213 -8.187 7.092 104 3HE MET 16 2HE MET 16 -1.771 -6.974 5.875 105 H CYS 17 HN CYS 17 -3.285 -4.156 1.640 106 HA CYS 17 HA CYS 17 -2.706 -1.440 1.627 107 1HB CYS 17 2HB CYS 17 -2.494 -2.997 -0.328 108 2HB CYS 17 3HB CYS 17 -4.249 -2.889 -0.574 109 H GLY 18 HN GLY 18 -5.764 -2.944 2.222 110 1HA GLY 18 1HA GLY 18 -7.407 -0.766 1.186 111 2HA GLY 18 2HA GLY 18 -7.950 -2.180 2.071 112 OH TYR 19 OH TYR 19 -6.051 -2.682 10.014 113 H TYR 19 HN TYR 19 -5.328 -0.446 3.638 114 HA TYR 19 HA TYR 19 -7.165 1.095 5.377 115 1HB TYR 19 2HB TYR 19 -4.147 0.739 5.241 116 2HB TYR 19 3HB TYR 19 -4.903 2.003 6.191 117 HD1 TYR 19 HD2 TYR 19 -7.025 1.086 7.697 118 HD2 TYR 19 HD1 TYR 19 -3.585 -1.206 6.483 119 HE1 TYR 19 HE2 TYR 19 -7.528 -0.631 9.418 120 HE2 TYR 19 HE1 TYR 19 -3.903 -2.673 8.466 121 HH TYR 19 HH TYR 19 -5.430 -3.426 10.029 122 H CYS 20 HN CYS 20 -5.048 1.366 2.571 123 HA CYS 20 HA CYS 20 -5.552 4.231 2.071 124 1HB CYS 20 2HB CYS 20 -4.513 2.028 0.242 125 2HB CYS 20 3HB CYS 20 -4.490 3.751 -0.046 126 H GLN 21 HN GLN 21 -7.155 4.878 0.507 127 HA GLN 21 HA GLN 21 -8.914 2.738 -0.585 128 1HB GLN 21 2HB GLN 21 -9.957 5.449 0.278 129 2HB GLN 21 3HB GLN 21 -10.868 3.962 0.047 130 1HG GLN 21 2HG GLN 21 -8.996 4.599 2.377 131 2HG GLN 21 3HG GLN 21 -10.752 4.687 2.392 132 1HE2 GLN 21 2HE2 GLN 21 -9.310 1.364 3.721 133 2HE2 GLN 21 1HE2 GLN 21 -8.721 3.004 3.896 134 H GLY 22 HN GLY 22 -10.441 3.880 -2.272 135 1HA GLY 22 1HA GLY 22 -10.591 4.792 -4.366 136 2HA GLY 22 2HA GLY 22 -9.955 6.227 -3.555 137 HA PRO 23 HA PRO 23 -6.766 5.186 -6.749 138 1HB PRO 23 2HB PRO 23 -5.412 7.592 -6.737 139 2HB PRO 23 3HB PRO 23 -6.894 7.285 -7.686 140 1HG PRO 23 2HG PRO 23 -6.677 8.539 -4.956 141 2HG PRO 23 3HG PRO 23 -7.583 9.175 -6.360 142 1HD PRO 23 2HD PRO 23 -8.880 7.829 -4.460 143 2HD PRO 23 3HD PRO 23 -9.242 7.450 -6.152 144 H LEU 24 HN LEU 24 -6.327 6.591 -3.491 145 HA LEU 24 HA LEU 24 -3.614 5.995 -3.278 146 1HB LEU 24 2HB LEU 24 -5.753 6.308 -1.146 147 2HB LEU 24 3HB LEU 24 -4.155 5.739 -0.742 148 HG LEU 24 HG LEU 24 -4.631 8.348 -2.163 149 1HD1 LEU 24 2HD1 LEU 24 -3.998 7.688 0.750 150 2HD1 LEU 24 3HD1 LEU 24 -4.051 9.320 0.048 151 3HD1 LEU 24 1HD1 LEU 24 -5.533 8.350 0.134 152 1HD2 LEU 24 1HD2 LEU 24 -2.199 6.884 -1.053 153 2HD2 LEU 24 2HD2 LEU 24 -2.408 7.595 -2.670 154 3HD2 LEU 24 3HD2 LEU 24 -2.218 8.643 -1.270 155 OH TYR 25 OH TYR 25 -7.158 -4.212 -1.722 156 H TYR 25 HN TYR 25 -6.376 3.822 -3.009 157 HA TYR 25 HA TYR 25 -5.102 1.518 -1.792 158 1HB TYR 25 2HB TYR 25 -7.532 1.859 -2.270 159 2HB TYR 25 3HB TYR 25 -7.202 1.551 -3.968 160 HD1 TYR 25 HD2 TYR 25 -5.744 -0.809 -4.372 161 HD2 TYR 25 HD1 TYR 25 -8.360 0.108 -1.058 162 HE1 TYR 25 HE2 TYR 25 -5.790 -3.183 -3.734 163 HE2 TYR 25 HE1 TYR 25 -8.520 -2.286 -0.532 164 HH TYR 25 HH TYR 25 -7.745 -4.363 -0.967 165 H MET 26 HN MET 26 -5.535 2.272 -5.338 166 HA MET 26 HA MET 26 -3.722 0.211 -6.033 167 1HB MET 26 2HB MET 26 -5.039 2.495 -7.540 168 2HB MET 26 3HB MET 26 -3.788 1.472 -8.242 169 1HG MET 26 2HG MET 26 -5.108 -0.565 -7.570 170 2HG MET 26 3HG MET 26 -6.467 0.518 -7.238 171 1HE MET 26 2HE MET 26 -6.291 -2.064 -9.238 172 2HE MET 26 3HE MET 26 -7.784 -1.143 -8.957 173 3HE MET 26 1HE MET 26 -7.236 -1.462 -10.622 174 H THR 27 HN THR 27 -3.165 3.622 -5.181 175 HA THR 27 HA THR 27 -0.510 3.680 -6.253 176 HB THR 27 HB THR 27 -1.875 5.144 -4.032 177 HG1 THR 27 1HG THR 27 -0.530 6.115 -6.359 178 1HG2 THR 27 2HG2 THR 27 1.039 5.266 -4.671 179 2HG2 THR 27 3HG2 THR 27 0.197 6.647 -3.934 180 3HG2 THR 27 1HG2 THR 27 0.265 5.097 -3.094 181 H CYS 28 HN CYS 28 -1.697 2.936 -2.970 182 HA CYS 28 HA CYS 28 0.745 2.000 -1.923 183 1HB CYS 28 2HB CYS 28 -0.671 2.077 -0.237 184 2HB CYS 28 3HB CYS 28 -2.123 1.813 -1.217 185 H ILE 29 HN ILE 29 -1.578 0.359 -4.114 186 HA ILE 29 HA ILE 29 -0.402 -2.139 -3.696 187 HB ILE 29 HB ILE 29 -1.981 -1.117 -6.050 188 1HG1 ILE 29 2HG1 ILE 29 -3.275 -1.514 -3.982 189 2HG1 ILE 29 3HG1 ILE 29 -3.692 -2.662 -5.241 190 1HG2 ILE 29 3HG2 ILE 29 -0.708 -3.819 -5.667 191 2HG2 ILE 29 1HG2 ILE 29 -2.076 -3.517 -6.768 192 3HG2 ILE 29 2HG2 ILE 29 -0.530 -2.702 -7.030 193 1HD1 ILE 29 3HD1 ILE 29 -2.204 -4.372 -4.108 194 2HD1 ILE 29 1HD1 ILE 29 -1.950 -3.211 -2.788 195 3HD1 ILE 29 2HD1 ILE 29 -3.561 -3.825 -3.116 196 H GLY 30 HN GLY 30 0.050 0.143 -6.357 197 1HA GLY 30 1HA GLY 30 2.221 -1.163 -7.589 198 2HA GLY 30 2HA GLY 30 1.860 0.558 -7.739 199 H ILE 31 HN ILE 31 2.357 0.357 -4.521 200 HA ILE 31 HA ILE 31 5.350 0.433 -4.610 201 HB ILE 31 HB ILE 31 3.208 1.411 -2.656 202 1HG1 ILE 31 2HG1 ILE 31 5.833 2.723 -3.465 203 2HG1 ILE 31 3HG1 ILE 31 4.454 2.722 -4.576 204 1HG2 ILE 31 1HG2 ILE 31 6.133 0.777 -2.031 205 2HG2 ILE 31 2HG2 ILE 31 5.160 1.886 -1.057 206 3HG2 ILE 31 3HG2 ILE 31 4.709 0.190 -1.155 207 1HD1 ILE 31 2HD1 ILE 31 3.029 3.809 -2.896 208 2HD1 ILE 31 3HD1 ILE 31 4.456 3.959 -1.828 209 3HD1 ILE 31 1HD1 ILE 31 4.435 4.761 -3.406 210 H THR 32 HN THR 32 2.786 -1.017 -2.671 211 HA THR 32 HA THR 32 4.516 -2.668 -1.273 212 HB THR 32 HB THR 32 2.439 -3.909 -0.642 213 HG1 THR 32 1HG THR 32 1.291 -2.184 -2.578 214 1HG2 THR 32 2HG2 THR 32 3.019 -1.105 -0.249 215 2HG2 THR 32 3HG2 THR 32 1.282 -1.259 -0.432 216 3HG2 THR 32 1HG2 THR 32 2.079 -2.181 0.813 217 H THR 33 HN THR 33 2.678 -3.448 -4.214 218 HA THR 33 HA THR 33 3.754 -6.171 -4.273 219 HB THR 33 HB THR 33 2.160 -6.445 -6.112 220 HG1 THR 33 1HG THR 33 2.152 -4.629 -7.260 221 1HG2 THR 33 2HG2 THR 33 1.335 -6.527 -3.840 222 2HG2 THR 33 3HG2 THR 33 0.867 -4.802 -3.988 223 3HG2 THR 33 1HG2 THR 33 0.124 -6.023 -5.035 224 H ASP 34 HN ASP 34 5.295 -3.244 -4.852 225 HA ASP 34 HA ASP 34 6.313 -4.006 -7.479 226 1HB ASP 34 2HB ASP 34 7.049 -1.966 -7.772 227 2HB ASP 34 3HB ASP 34 5.799 -1.645 -6.585 228 HA PRO 35 HA PRO 35 9.702 -6.349 -5.916 229 1HB PRO 35 2HB PRO 35 11.459 -6.361 -7.966 230 2HB PRO 35 3HB PRO 35 9.821 -7.049 -8.141 231 1HG PRO 35 2HG PRO 35 10.763 -4.302 -8.998 232 2HG PRO 35 3HG PRO 35 9.836 -5.486 -9.960 233 1HD PRO 35 2HD PRO 35 8.652 -3.426 -8.565 234 2HD PRO 35 3HD PRO 35 7.855 -5.012 -8.813 235 H GLU 36 HN GLU 36 10.205 -2.888 -6.627 236 HA GLU 36 HA GLU 36 12.966 -2.845 -5.902 237 1HB GLU 36 2HB GLU 36 10.792 -0.739 -6.431 238 2HB GLU 36 3HB GLU 36 12.488 -0.408 -6.244 239 1HG GLU 36 2HG GLU 36 13.029 -1.596 -8.323 240 2HG GLU 36 3HG GLU 36 11.352 -2.126 -8.491 241 H CYS 37 HN CYS 37 10.003 -2.675 -4.462 242 HA CYS 37 HA CYS 37 10.139 -1.086 -2.272 243 1HB CYS 37 2HB CYS 37 8.102 -2.291 -2.516 244 2HB CYS 37 3HB CYS 37 8.890 -3.859 -2.288 245 H GLY 38 HN GLY 38 12.108 -0.742 -1.375 246 1HA GLY 38 1HA GLY 38 13.911 -1.021 -0.013 247 2HA GLY 38 2HA GLY 38 12.911 -2.122 0.942 248 H LEU 39 HN LEU 39 14.106 -2.294 -2.433 249 HA LEU 39 HA LEU 39 15.330 -4.886 -2.128 250 1HB LEU 39 2HB LEU 39 14.584 -3.585 -4.280 251 2HB LEU 39 3HB LEU 39 16.119 -2.728 -4.129 252 HG LEU 39 HG LEU 39 17.254 -4.989 -4.261 253 1HD1 LEU 39 1HD1 LEU 39 14.445 -5.948 -5.010 254 2HD1 LEU 39 2HD1 LEU 39 15.937 -6.877 -5.234 255 3HD1 LEU 39 3HD1 LEU 39 15.377 -6.501 -3.605 256 1HD2 LEU 39 3HD2 LEU 39 17.042 -3.499 -6.200 257 2HD2 LEU 39 1HD2 LEU 39 16.932 -5.196 -6.695 258 3HD2 LEU 39 2HD2 LEU 39 15.459 -4.207 -6.592 259 HA PRO 40 HA PRO 40 18.513 -3.086 0.453 260 1HB PRO 40 2HB PRO 40 20.466 -5.008 0.394 261 2HB PRO 40 3HB PRO 40 18.926 -5.202 1.285 262 1HG PRO 40 2HG PRO 40 19.600 -6.205 -1.493 263 2HG PRO 40 3HG PRO 40 18.861 -7.137 -0.150 264 1HD PRO 40 2HD PRO 40 17.360 -6.045 -2.122 265 2HD PRO 40 3HD PRO 40 16.772 -5.999 -0.432 Start of MODEL 17 Raw file had 265 H/Q atoms Start of MODEL 17 1 1H ASP 1 2HN ASP 1 -10.408 3.517 13.471 2 2H ASP 1 3HN ASP 1 -10.850 4.517 12.231 3 3H ASP 1 1HN ASP 1 -11.817 3.258 12.665 4 HA ASP 1 HA ASP 1 -10.439 1.648 11.828 5 1HB ASP 1 2HB ASP 1 -9.985 3.934 9.894 6 2HB ASP 1 3HB ASP 1 -9.978 2.208 9.535 7 HA PRO 2 HA PRO 2 -6.407 2.732 13.374 8 1HB PRO 2 2HB PRO 2 -5.222 0.345 13.549 9 2HB PRO 2 3HB PRO 2 -6.746 0.697 14.429 10 1HG PRO 2 2HG PRO 2 -6.456 -0.702 11.735 11 2HG PRO 2 3HG PRO 2 -7.316 -1.336 13.161 12 1HD PRO 2 2HD PRO 2 -8.597 0.079 11.169 13 2HD PRO 2 3HD PRO 2 -9.087 0.159 12.879 14 H MET 3 HN MET 3 -4.103 2.717 12.717 15 HA MET 3 HA MET 3 -2.358 2.731 11.371 16 1HB MET 3 2HB MET 3 -3.027 0.285 11.464 17 2HB MET 3 3HB MET 3 -3.611 0.455 9.801 18 1HG MET 3 2HG MET 3 -1.424 0.921 9.003 19 2HG MET 3 3HG MET 3 -0.850 1.383 10.620 20 1HE MET 3 3HE MET 3 -1.609 -1.509 8.231 21 2HE MET 3 1HE MET 3 -1.210 -2.932 9.212 22 3HE MET 3 2HE MET 3 -2.662 -1.982 9.607 23 H THR 4 HN THR 4 -1.411 3.720 9.675 24 HA THR 4 HA THR 4 -3.282 5.165 7.975 25 HB THR 4 HB THR 4 -1.252 6.462 7.357 26 HG1 THR 4 1HG THR 4 0.551 6.024 8.803 27 1HG2 THR 4 3HG2 THR 4 -2.721 7.138 9.289 28 2HG2 THR 4 1HG2 THR 4 -1.676 6.198 10.376 29 3HG2 THR 4 2HG2 THR 4 -1.027 7.604 9.508 30 H CYS 5 HN CYS 5 -3.076 5.404 5.780 31 HA CYS 5 HA CYS 5 -2.577 3.162 4.156 32 1HB CYS 5 2HB CYS 5 -3.795 5.105 3.332 33 2HB CYS 5 3HB CYS 5 -2.400 6.169 3.568 34 H GLU 6 HN GLU 6 -0.543 5.957 5.003 35 HA GLU 6 HA GLU 6 1.919 5.312 3.888 36 1HB GLU 6 2HB GLU 6 1.446 7.253 5.058 37 2HB GLU 6 3HB GLU 6 1.240 6.476 6.633 38 1HG GLU 6 2HG GLU 6 3.680 6.064 6.654 39 2HG GLU 6 3HG GLU 6 3.819 6.777 5.033 40 H GLN 7 HN GLN 7 0.728 4.276 7.173 41 HA GLN 7 HA GLN 7 2.882 2.606 7.624 42 1HB GLN 7 2HB GLN 7 0.054 2.732 8.723 43 2HB GLN 7 3HB GLN 7 0.913 1.208 8.870 44 1HG GLN 7 2HG GLN 7 1.182 2.368 10.806 45 2HG GLN 7 3HG GLN 7 2.769 2.289 10.031 46 1HE2 GLN 7 2HE2 GLN 7 2.917 5.924 9.624 47 2HE2 GLN 7 1HE2 GLN 7 3.405 4.465 8.810 48 H ALA 8 HN ALA 8 -0.184 1.632 6.041 49 HA ALA 8 HA ALA 8 0.562 -1.086 5.677 50 1HB ALA 8 3HB ALA 8 -1.700 -0.151 5.279 51 2HB ALA 8 1HB ALA 8 -1.131 0.621 3.793 52 3HB ALA 8 2HB ALA 8 -1.139 -1.151 3.926 53 H MET 9 HN MET 9 1.055 1.670 3.474 54 HA MET 9 HA MET 9 2.385 0.215 1.416 55 1HB MET 9 2HB MET 9 1.223 2.334 1.170 56 2HB MET 9 3HB MET 9 2.380 3.108 2.298 57 1HG MET 9 2HG MET 9 4.159 2.766 0.564 58 2HG MET 9 3HG MET 9 2.870 2.287 -0.554 59 1HE MET 9 1HE MET 9 0.712 4.001 -0.980 60 2HE MET 9 2HE MET 9 0.559 4.465 0.730 61 3HE MET 9 3HE MET 9 0.733 5.715 -0.509 62 H ALA 10 HN ALA 10 3.525 1.861 4.285 63 HA ALA 10 HA ALA 10 6.294 2.012 3.619 64 1HB ALA 10 3HB ALA 10 4.696 2.116 6.199 65 2HB ALA 10 1HB ALA 10 6.419 2.536 6.066 66 3HB ALA 10 2HB ALA 10 5.186 3.478 5.188 67 H SER 11 HN SER 11 4.174 -0.439 5.030 68 HA SER 11 HA SER 11 6.479 -2.217 5.665 69 1HB SER 11 2HB SER 11 3.920 -3.586 5.528 70 2HB SER 11 3HB SER 11 5.061 -3.473 6.842 71 HG SER 11 HG SER 11 2.817 -2.407 6.934 72 H CYS 12 HN CYS 12 4.440 -1.463 2.831 73 HA CYS 12 HA CYS 12 4.331 -2.405 0.909 74 1HB CYS 12 2HB CYS 12 6.944 -3.636 1.555 75 2HB CYS 12 3HB CYS 12 6.077 -4.104 0.088 76 H GLU 13 HN GLU 13 2.806 -3.282 3.134 77 HA GLU 13 HA GLU 13 2.381 -6.186 2.728 78 1HB GLU 13 2HB GLU 13 0.787 -5.987 4.608 79 2HB GLU 13 3HB GLU 13 2.473 -5.666 4.988 80 1HG GLU 13 2HG GLU 13 1.957 -3.197 4.977 81 2HG GLU 13 3HG GLU 13 0.281 -3.552 4.738 82 H HIS 14 HN HIS 14 1.780 -5.803 0.491 83 HA HIS 14 HA HIS 14 -0.147 -4.095 -0.436 84 1HB HIS 14 2HB HIS 14 -0.033 -5.057 -2.352 85 2HB HIS 14 3HB HIS 14 1.297 -6.006 -1.689 86 HD1 HIS 14 HD1 HIS 14 -2.477 -6.149 -2.525 87 HD2 HIS 14 HD2 HIS 14 0.832 -8.646 -1.825 88 HE1 HIS 14 HE1 HIS 14 -3.261 -8.517 -2.996 89 H THR 15 HN THR 15 -0.855 -7.235 1.029 90 HA THR 15 HA THR 15 -3.576 -7.244 0.211 91 HB THR 15 HB THR 15 -3.869 -8.933 2.014 92 HG1 THR 15 1HG THR 15 -1.110 -8.364 2.488 93 1HG2 THR 15 1HG2 THR 15 -3.029 -9.494 -0.243 94 2HG2 THR 15 2HG2 THR 15 -1.373 -9.218 0.279 95 3HG2 THR 15 3HG2 THR 15 -2.312 -10.541 0.999 96 H MET 16 HN MET 16 -1.920 -5.599 2.839 97 HA MET 16 HA MET 16 -4.326 -5.002 4.354 98 1HB MET 16 2HB MET 16 -1.405 -4.881 4.706 99 2HB MET 16 3HB MET 16 -2.158 -3.385 5.203 100 1HG MET 16 2HG MET 16 -2.184 -4.505 7.103 101 2HG MET 16 3HG MET 16 -3.799 -4.915 6.524 102 1HE MET 16 3HE MET 16 -4.545 -7.326 5.900 103 2HE MET 16 1HE MET 16 -3.387 -7.332 4.553 104 3HE MET 16 2HE MET 16 -3.404 -8.685 5.678 105 H CYS 17 HN CYS 17 -3.116 -3.631 1.414 106 HA CYS 17 HA CYS 17 -3.040 -0.959 1.952 107 1HB CYS 17 2HB CYS 17 -3.795 -2.635 -0.465 108 2HB CYS 17 3HB CYS 17 -3.789 -0.905 -0.496 109 H GLY 18 HN GLY 18 -5.838 -2.810 2.559 110 1HA GLY 18 1HA GLY 18 -7.927 -1.097 1.670 111 2HA GLY 18 2HA GLY 18 -7.948 -2.166 3.077 112 OH TYR 19 OH TYR 19 -5.973 -3.222 9.454 113 H TYR 19 HN TYR 19 -5.464 -0.648 4.243 114 HA TYR 19 HA TYR 19 -6.948 1.357 5.688 115 1HB TYR 19 2HB TYR 19 -3.955 0.892 5.334 116 2HB TYR 19 3HB TYR 19 -4.673 2.040 6.454 117 HD1 TYR 19 HD2 TYR 19 -6.640 1.014 7.982 118 HD2 TYR 19 HD1 TYR 19 -3.389 -1.247 6.281 119 HE1 TYR 19 HE2 TYR 19 -7.185 -0.878 9.455 120 HE2 TYR 19 HE1 TYR 19 -3.919 -3.116 7.795 121 HH TYR 19 HH TYR 19 -5.268 -3.887 9.461 122 H CYS 20 HN CYS 20 -5.210 1.296 2.663 123 HA CYS 20 HA CYS 20 -5.437 4.202 2.204 124 1HB CYS 20 2HB CYS 20 -4.589 1.999 0.284 125 2HB CYS 20 3HB CYS 20 -4.460 3.715 0.106 126 H GLN 21 HN GLN 21 -6.858 4.854 0.317 127 HA GLN 21 HA GLN 21 -8.666 2.703 -0.644 128 1HB GLN 21 2HB GLN 21 -10.651 3.982 -0.361 129 2HB GLN 21 3HB GLN 21 -9.889 3.644 1.193 130 1HG GLN 21 2HG GLN 21 -10.596 5.850 1.420 131 2HG GLN 21 3HG GLN 21 -8.881 5.978 1.084 132 1HE2 GLN 21 2HE2 GLN 21 -9.554 8.254 -1.579 133 2HE2 GLN 21 1HE2 GLN 21 -8.513 7.713 -0.284 134 H GLY 22 HN GLY 22 -9.861 3.204 -2.523 135 1HA GLY 22 1HA GLY 22 -9.613 3.432 -4.704 136 2HA GLY 22 2HA GLY 22 -9.882 5.131 -4.343 137 HA PRO 23 HA PRO 23 -6.131 5.657 -6.641 138 1HB PRO 23 2HB PRO 23 -5.273 8.154 -5.817 139 2HB PRO 23 3HB PRO 23 -6.664 7.896 -6.902 140 1HG PRO 23 2HG PRO 23 -6.728 8.338 -3.908 141 2HG PRO 23 3HG PRO 23 -7.732 9.125 -5.156 142 1HD PRO 23 2HD PRO 23 -8.654 7.009 -3.729 143 2HD PRO 23 3HD PRO 23 -9.027 7.151 -5.471 144 H LEU 24 HN LEU 24 -6.082 6.318 -3.138 145 HA LEU 24 HA LEU 24 -3.281 5.772 -2.888 146 1HB LEU 24 2HB LEU 24 -5.544 6.302 -0.961 147 2HB LEU 24 3HB LEU 24 -4.000 5.658 -0.400 148 HG LEU 24 HG LEU 24 -4.305 8.283 -1.843 149 1HD1 LEU 24 2HD1 LEU 24 -3.535 7.457 0.996 150 2HD1 LEU 24 3HD1 LEU 24 -3.489 9.116 0.374 151 3HD1 LEU 24 1HD1 LEU 24 -5.041 8.262 0.508 152 1HD2 LEU 24 3HD2 LEU 24 -1.910 6.632 -0.968 153 2HD2 LEU 24 1HD2 LEU 24 -2.159 7.487 -2.513 154 3HD2 LEU 24 2HD2 LEU 24 -1.828 8.401 -1.047 155 OH TYR 25 OH TYR 25 -6.259 -4.448 -2.239 156 H TYR 25 HN TYR 25 -6.192 3.769 -2.772 157 HA TYR 25 HA TYR 25 -4.881 1.351 -1.697 158 1HB TYR 25 2HB TYR 25 -7.353 1.587 -1.944 159 2HB TYR 25 3HB TYR 25 -7.174 1.498 -3.691 160 HD1 TYR 25 HD2 TYR 25 -6.407 -0.649 -4.766 161 HD2 TYR 25 HD1 TYR 25 -7.082 -0.325 -0.527 162 HE1 TYR 25 HE2 TYR 25 -6.203 -3.106 -4.546 163 HE2 TYR 25 HE1 TYR 25 -6.794 -2.781 -0.300 164 HH TYR 25 HH TYR 25 -6.020 -4.878 -3.074 165 H MET 26 HN MET 26 -5.520 2.486 -5.030 166 HA MET 26 HA MET 26 -3.969 0.479 -6.274 167 1HB MET 26 2HB MET 26 -4.818 3.310 -7.056 168 2HB MET 26 3HB MET 26 -3.997 2.204 -8.138 169 1HG MET 26 2HG MET 26 -6.024 0.593 -7.026 170 2HG MET 26 3HG MET 26 -6.798 2.151 -7.120 171 1HE MET 26 3HE MET 26 -4.992 -0.785 -8.930 172 2HE MET 26 1HE MET 26 -5.071 -0.298 -10.638 173 3HE MET 26 2HE MET 26 -4.017 0.572 -9.527 174 H THR 27 HN THR 27 -2.999 3.708 -5.055 175 HA THR 27 HA THR 27 -0.382 3.447 -6.109 176 HB THR 27 HB THR 27 -1.689 5.149 -4.030 177 HG1 THR 27 1HG THR 27 -1.348 6.715 -5.558 178 1HG2 THR 27 2HG2 THR 27 1.261 5.165 -4.639 179 2HG2 THR 27 3HG2 THR 27 0.381 6.544 -3.916 180 3HG2 THR 27 1HG2 THR 27 0.474 5.005 -3.057 181 H CYS 28 HN CYS 28 -1.582 2.851 -2.784 182 HA CYS 28 HA CYS 28 0.789 1.810 -1.697 183 1HB CYS 28 2HB CYS 28 -1.000 2.314 -0.410 184 2HB CYS 28 3HB CYS 28 -2.160 1.243 -1.234 185 H ILE 29 HN ILE 29 -1.648 0.257 -3.879 186 HA ILE 29 HA ILE 29 -0.495 -2.257 -3.523 187 HB ILE 29 HB ILE 29 -2.312 -1.151 -5.657 188 1HG1 ILE 29 2HG1 ILE 29 -3.300 -1.741 -3.432 189 2HG1 ILE 29 3HG1 ILE 29 -3.888 -2.738 -4.769 190 1HG2 ILE 29 2HG2 ILE 29 -0.913 -3.838 -5.591 191 2HG2 ILE 29 3HG2 ILE 29 -2.422 -3.545 -6.477 192 3HG2 ILE 29 1HG2 ILE 29 -0.946 -2.667 -6.903 193 1HD1 ILE 29 1HD1 ILE 29 -2.311 -4.551 -4.055 194 2HD1 ILE 29 2HD1 ILE 29 -1.842 -3.559 -2.661 195 3HD1 ILE 29 3HD1 ILE 29 -3.505 -4.103 -2.818 196 H GLY 30 HN GLY 30 -0.183 0.099 -6.134 197 1HA GLY 30 1HA GLY 30 1.699 -0.975 -7.799 198 2HA GLY 30 2HA GLY 30 1.648 0.743 -7.353 199 H ILE 31 HN ILE 31 2.372 0.859 -4.806 200 HA ILE 31 HA ILE 31 5.230 0.384 -4.912 201 HB ILE 31 HB ILE 31 3.249 1.392 -2.831 202 1HG1 ILE 31 2HG1 ILE 31 5.800 2.654 -3.961 203 2HG1 ILE 31 3HG1 ILE 31 4.238 2.732 -4.802 204 1HG2 ILE 31 2HG2 ILE 31 6.187 0.724 -2.368 205 2HG2 ILE 31 3HG2 ILE 31 5.289 1.862 -1.352 206 3HG2 ILE 31 1HG2 ILE 31 4.784 0.185 -1.410 207 1HD1 ILE 31 1HD1 ILE 31 3.196 3.807 -2.870 208 2HD1 ILE 31 2HD1 ILE 31 4.788 3.890 -2.060 209 3HD1 ILE 31 3HD1 ILE 31 4.525 4.752 -3.585 210 H THR 32 HN THR 32 2.796 -1.055 -2.739 211 HA THR 32 HA THR 32 4.594 -2.707 -1.403 212 HB THR 32 HB THR 32 2.564 -4.019 -0.760 213 HG1 THR 32 1HG THR 32 1.346 -2.251 -2.608 214 1HG2 THR 32 3HG2 THR 32 3.111 -1.215 -0.313 215 2HG2 THR 32 1HG2 THR 32 1.374 -1.420 -0.426 216 3HG2 THR 32 2HG2 THR 32 2.236 -2.355 0.757 217 H THR 33 HN THR 33 2.629 -3.472 -4.219 218 HA THR 33 HA THR 33 3.543 -6.206 -4.302 219 HB THR 33 HB THR 33 2.161 -6.466 -6.198 220 HG1 THR 33 1HG THR 33 1.766 -3.656 -6.136 221 1HG2 THR 33 1HG2 THR 33 1.119 -6.421 -4.066 222 2HG2 THR 33 2HG2 THR 33 0.744 -4.687 -4.286 223 3HG2 THR 33 3HG2 THR 33 0.051 -5.912 -5.381 224 H ASP 34 HN ASP 34 5.248 -3.285 -5.041 225 HA ASP 34 HA ASP 34 6.323 -4.467 -7.548 226 1HB ASP 34 2HB ASP 34 7.315 -2.546 -8.194 227 2HB ASP 34 3HB ASP 34 5.738 -2.105 -7.617 228 HA PRO 35 HA PRO 35 9.843 -6.117 -5.382 229 1HB PRO 35 2HB PRO 35 11.605 -6.510 -7.413 230 2HB PRO 35 3HB PRO 35 10.122 -7.483 -7.225 231 1HG PRO 35 2HG PRO 35 10.557 -5.079 -9.021 232 2HG PRO 35 3HG PRO 35 9.829 -6.650 -9.459 233 1HD PRO 35 2HD PRO 35 8.314 -4.479 -8.826 234 2HD PRO 35 3HD PRO 35 7.808 -6.118 -8.340 235 H GLU 36 HN GLU 36 9.761 -2.966 -6.735 236 HA GLU 36 HA GLU 36 12.551 -2.372 -6.376 237 1HB GLU 36 2HB GLU 36 10.701 -1.344 -8.057 238 2HB GLU 36 3HB GLU 36 10.319 -0.348 -6.652 239 1HG GLU 36 2HG GLU 36 12.847 0.208 -6.619 240 2HG GLU 36 3HG GLU 36 12.890 -0.530 -8.235 241 H CYS 37 HN CYS 37 9.698 -2.267 -4.722 242 HA CYS 37 HA CYS 37 10.008 -0.579 -2.551 243 1HB CYS 37 2HB CYS 37 7.935 -1.874 -2.783 244 2HB CYS 37 3HB CYS 37 8.796 -3.376 -2.421 245 H GLY 38 HN GLY 38 12.086 -0.341 -1.764 246 1HA GLY 38 1HA GLY 38 13.337 -0.761 0.233 247 2HA GLY 38 2HA GLY 38 12.921 -2.483 0.136 248 H LEU 39 HN LEU 39 13.606 -1.869 -2.956 249 HA LEU 39 HA LEU 39 16.339 -2.741 -2.949 250 1HB LEU 39 2HB LEU 39 14.420 -2.966 -4.748 251 2HB LEU 39 3HB LEU 39 14.865 -1.315 -5.195 252 HG LEU 39 HG LEU 39 17.202 -2.169 -5.670 253 1HD1 LEU 39 3HD1 LEU 39 15.820 -4.880 -5.252 254 2HD1 LEU 39 1HD1 LEU 39 17.404 -4.655 -6.017 255 3HD1 LEU 39 2HD1 LEU 39 17.193 -4.262 -4.310 256 1HD2 LEU 39 1HD2 LEU 39 15.502 -1.833 -7.430 257 2HD2 LEU 39 2HD2 LEU 39 16.514 -3.239 -7.798 258 3HD2 LEU 39 3HD2 LEU 39 14.874 -3.474 -7.158 259 HA PRO 40 HA PRO 40 17.724 1.362 -1.830 260 1HB PRO 40 2HB PRO 40 20.364 1.309 -2.519 261 2HB PRO 40 3HB PRO 40 19.691 0.412 -1.127 262 1HG PRO 40 2HG PRO 40 20.225 -0.627 -3.922 263 2HG PRO 40 3HG PRO 40 20.717 -1.380 -2.373 264 1HD PRO 40 2HD PRO 40 18.492 -2.180 -3.703 265 2HD PRO 40 3HD PRO 40 18.460 -2.051 -1.916 Start of MODEL 18 Raw file had 265 H/Q atoms Start of MODEL 18 1 1H ASP 1 2HN ASP 1 -5.081 -4.137 15.555 2 2H ASP 1 3HN ASP 1 -3.774 -4.243 16.516 3 3H ASP 1 1HN ASP 1 -4.553 -2.841 16.496 4 HA ASP 1 HA ASP 1 -2.452 -2.757 15.253 5 1HB ASP 1 2HB ASP 1 -2.352 -4.101 13.091 6 2HB ASP 1 3HB ASP 1 -2.068 -4.908 14.619 7 HA PRO 2 HA PRO 2 -5.328 -0.356 12.534 8 1HB PRO 2 2HB PRO 2 -4.821 2.072 13.507 9 2HB PRO 2 3HB PRO 2 -6.076 1.041 14.288 10 1HG PRO 2 2HG PRO 2 -3.200 1.434 15.131 11 2HG PRO 2 3HG PRO 2 -4.629 1.510 16.192 12 1HD PRO 2 2HD PRO 2 -3.027 -0.711 15.904 13 2HD PRO 2 3HD PRO 2 -4.783 -0.905 16.173 14 H MET 3 HN MET 3 -4.265 1.160 11.021 15 HA MET 3 HA MET 3 -1.669 2.177 11.483 16 1HB MET 3 2HB MET 3 -0.328 0.924 10.074 17 2HB MET 3 3HB MET 3 -1.250 -0.332 10.840 18 1HG MET 3 2HG MET 3 -2.884 0.034 8.846 19 2HG MET 3 3HG MET 3 -1.471 0.704 8.048 20 1HE MET 3 3HE MET 3 0.754 -1.206 9.606 21 2HE MET 3 1HE MET 3 0.960 -2.527 8.452 22 3HE MET 3 2HE MET 3 0.924 -0.858 7.858 23 H THR 4 HN THR 4 -1.160 3.630 9.545 24 HA THR 4 HA THR 4 -3.667 4.544 8.304 25 HB THR 4 HB THR 4 -2.119 6.232 7.377 26 HG1 THR 4 1HG THR 4 -0.039 6.304 8.404 27 1HG2 THR 4 2HG2 THR 4 -3.293 6.414 9.699 28 2HG2 THR 4 3HG2 THR 4 -1.672 6.132 10.355 29 3HG2 THR 4 1HG2 THR 4 -1.971 7.541 9.335 30 H CYS 5 HN CYS 5 -3.542 5.148 6.006 31 HA CYS 5 HA CYS 5 -2.814 3.113 4.185 32 1HB CYS 5 2HB CYS 5 -4.289 4.943 3.558 33 2HB CYS 5 3HB CYS 5 -3.023 6.146 3.860 34 H GLU 6 HN GLU 6 -1.004 5.935 5.419 35 HA GLU 6 HA GLU 6 1.354 5.694 3.869 36 1HB GLU 6 2HB GLU 6 1.442 7.610 5.087 37 2HB GLU 6 3HB GLU 6 0.644 6.933 6.499 38 1HG GLU 6 2HG GLU 6 2.747 5.970 7.260 39 2HG GLU 6 3HG GLU 6 3.552 6.405 5.762 40 H GLN 7 HN GLN 7 0.687 4.393 7.133 41 HA GLN 7 HA GLN 7 2.938 2.797 7.457 42 1HB GLN 7 2HB GLN 7 0.050 2.462 8.379 43 2HB GLN 7 3HB GLN 7 1.291 1.250 8.674 44 1HG GLN 7 2HG GLN 7 1.224 2.350 10.621 45 2HG GLN 7 3HG GLN 7 2.663 3.004 9.789 46 1HE2 GLN 7 2HE2 GLN 7 1.442 6.322 9.992 47 2HE2 GLN 7 1HE2 GLN 7 2.658 5.276 9.262 48 H ALA 8 HN ALA 8 -0.169 1.842 5.867 49 HA ALA 8 HA ALA 8 0.543 -0.819 5.368 50 1HB ALA 8 3HB ALA 8 -1.721 0.121 5.044 51 2HB ALA 8 1HB ALA 8 -1.168 0.925 3.555 52 3HB ALA 8 2HB ALA 8 -1.164 -0.843 3.673 53 H MET 9 HN MET 9 1.170 2.068 3.227 54 HA MET 9 HA MET 9 2.551 0.525 1.294 55 1HB MET 9 2HB MET 9 3.374 3.372 1.902 56 2HB MET 9 3HB MET 9 3.310 2.511 0.363 57 1HG MET 9 2HG MET 9 0.693 2.655 0.814 58 2HG MET 9 3HG MET 9 1.198 3.967 1.884 59 1HE MET 9 2HE MET 9 -0.071 5.804 0.697 60 2HE MET 9 3HE MET 9 0.043 6.168 -1.039 61 3HE MET 9 1HE MET 9 -0.770 4.675 -0.505 62 H ALA 10 HN ALA 10 3.623 2.340 4.089 63 HA ALA 10 HA ALA 10 6.402 2.259 3.576 64 1HB ALA 10 1HB ALA 10 4.807 2.527 6.175 65 2HB ALA 10 2HB ALA 10 6.499 3.019 5.969 66 3HB ALA 10 3HB ALA 10 5.208 3.858 5.082 67 H SER 11 HN SER 11 4.182 0.007 5.002 68 HA SER 11 HA SER 11 6.302 -1.657 6.221 69 1HB SER 11 2HB SER 11 4.234 -1.086 7.427 70 2HB SER 11 3HB SER 11 3.277 -1.963 6.233 71 HG SER 11 HG SER 11 3.897 -3.794 7.150 72 H CYS 12 HN CYS 12 5.017 -1.387 3.076 73 HA CYS 12 HA CYS 12 5.018 -2.659 1.313 74 1HB CYS 12 2HB CYS 12 7.467 -3.069 1.897 75 2HB CYS 12 3HB CYS 12 6.942 -4.684 2.443 76 H GLU 13 HN GLU 13 2.862 -3.127 3.017 77 HA GLU 13 HA GLU 13 2.274 -6.024 2.440 78 1HB GLU 13 2HB GLU 13 0.566 -5.606 4.371 79 2HB GLU 13 3HB GLU 13 2.215 -6.157 4.630 80 1HG GLU 13 2HG GLU 13 2.938 -3.877 5.167 81 2HG GLU 13 3HG GLU 13 1.262 -3.297 4.983 82 H HIS 14 HN HIS 14 1.693 -5.527 0.345 83 HA HIS 14 HA HIS 14 -0.509 -3.869 -0.457 84 1HB HIS 14 2HB HIS 14 -0.481 -4.998 -2.396 85 2HB HIS 14 3HB HIS 14 1.139 -5.399 -1.856 86 HD1 HIS 14 HD1 HIS 14 -2.433 -6.949 -1.967 87 HD2 HIS 14 HD2 HIS 14 1.601 -7.924 -1.455 88 HE1 HIS 14 HE1 HIS 14 -2.347 -9.470 -1.669 89 H THR 15 HN THR 15 -0.260 -6.827 1.427 90 HA THR 15 HA THR 15 -2.820 -7.747 1.049 91 HB THR 15 HB THR 15 -2.339 -8.885 3.323 92 HG1 THR 15 1HG THR 15 -1.087 -7.218 4.255 93 1HG2 THR 15 1HG2 THR 15 -1.448 -9.715 1.072 94 2HG2 THR 15 2HG2 THR 15 0.051 -8.833 1.399 95 3HG2 THR 15 3HG2 THR 15 -0.436 -10.155 2.467 96 H MET 16 HN MET 16 -1.485 -5.272 3.300 97 HA MET 16 HA MET 16 -4.104 -4.745 4.478 98 1HB MET 16 2HB MET 16 -1.232 -4.456 5.174 99 2HB MET 16 3HB MET 16 -2.259 -3.176 5.707 100 1HG MET 16 2HG MET 16 -2.137 -4.730 7.448 101 2HG MET 16 3HG MET 16 -3.774 -4.857 6.813 102 1HE MET 16 3HE MET 16 -4.420 -6.981 5.072 103 2HE MET 16 1HE MET 16 -4.110 -8.508 5.924 104 3HE MET 16 2HE MET 16 -4.833 -7.137 6.791 105 H CYS 17 HN CYS 17 -3.075 -3.923 1.558 106 HA CYS 17 HA CYS 17 -2.895 -1.092 1.570 107 1HB CYS 17 2HB CYS 17 -3.542 -3.221 -0.421 108 2HB CYS 17 3HB CYS 17 -4.314 -1.716 -0.687 109 H GLY 18 HN GLY 18 -5.513 -3.085 2.625 110 1HA GLY 18 1HA GLY 18 -7.793 -1.747 1.673 111 2HA GLY 18 2HA GLY 18 -7.627 -2.685 3.161 112 OH TYR 19 OH TYR 19 -5.559 -2.223 10.407 113 H TYR 19 HN TYR 19 -5.414 -0.804 4.158 114 HA TYR 19 HA TYR 19 -7.135 1.070 5.545 115 1HB TYR 19 2HB TYR 19 -4.116 0.821 5.226 116 2HB TYR 19 3HB TYR 19 -4.883 2.117 6.131 117 HD1 TYR 19 HD2 TYR 19 -6.482 1.545 8.044 118 HD2 TYR 19 HD1 TYR 19 -3.741 -1.308 6.353 119 HE1 TYR 19 HE2 TYR 19 -6.766 0.094 10.026 120 HE2 TYR 19 HE1 TYR 19 -4.121 -2.815 8.278 121 HH TYR 19 HH TYR 19 -4.756 -2.190 10.947 122 H CYS 20 HN CYS 20 -5.219 1.154 2.568 123 HA CYS 20 HA CYS 20 -5.682 4.033 2.067 124 1HB CYS 20 2HB CYS 20 -4.580 1.852 0.260 125 2HB CYS 20 3HB CYS 20 -4.613 3.567 -0.027 126 H GLN 21 HN GLN 21 -6.785 4.514 -0.138 127 HA GLN 21 HA GLN 21 -8.842 2.596 -0.910 128 1HB GLN 21 2HB GLN 21 -10.621 4.462 -0.572 129 2HB GLN 21 3HB GLN 21 -10.111 3.562 0.861 130 1HG GLN 21 2HG GLN 21 -8.738 5.336 1.655 131 2HG GLN 21 3HG GLN 21 -8.774 6.185 0.099 132 1HE2 GLN 21 2HE2 GLN 21 -12.044 6.504 2.606 133 2HE2 GLN 21 1HE2 GLN 21 -11.008 5.092 2.729 134 H GLY 22 HN GLY 22 -10.014 3.320 -2.842 135 1HA GLY 22 1HA GLY 22 -9.678 3.754 -5.052 136 2HA GLY 22 2HA GLY 22 -9.899 5.391 -4.453 137 HA PRO 23 HA PRO 23 -6.057 5.922 -6.680 138 1HB PRO 23 2HB PRO 23 -5.247 8.396 -5.829 139 2HB PRO 23 3HB PRO 23 -6.640 8.147 -6.914 140 1HG PRO 23 2HG PRO 23 -6.687 8.563 -3.916 141 2HG PRO 23 3HG PRO 23 -7.700 9.352 -5.158 142 1HD PRO 23 2HD PRO 23 -8.565 7.191 -3.707 143 2HD PRO 23 3HD PRO 23 -9.034 7.398 -5.413 144 H LEU 24 HN LEU 24 -6.189 6.418 -3.159 145 HA LEU 24 HA LEU 24 -3.364 5.994 -2.805 146 1HB LEU 24 2HB LEU 24 -5.742 6.231 -0.948 147 2HB LEU 24 3HB LEU 24 -4.187 5.626 -0.382 148 HG LEU 24 HG LEU 24 -4.640 8.325 -1.625 149 1HD1 LEU 24 1HD1 LEU 24 -5.344 7.777 0.792 150 2HD1 LEU 24 2HD1 LEU 24 -3.617 7.543 1.123 151 3HD1 LEU 24 3HD1 LEU 24 -4.199 9.132 0.570 152 1HD2 LEU 24 3HD2 LEU 24 -2.132 6.844 -0.818 153 2HD2 LEU 24 1HD2 LEU 24 -2.416 7.823 -2.287 154 3HD2 LEU 24 2HD2 LEU 24 -2.211 8.610 -0.713 155 OH TYR 25 OH TYR 25 -6.012 -4.275 -2.689 156 H TYR 25 HN TYR 25 -6.213 3.897 -2.945 157 HA TYR 25 HA TYR 25 -4.914 1.514 -1.859 158 1HB TYR 25 2HB TYR 25 -7.350 1.690 -2.126 159 2HB TYR 25 3HB TYR 25 -7.177 1.668 -3.877 160 HD1 TYR 25 HD2 TYR 25 -6.342 -0.400 -5.012 161 HD2 TYR 25 HD1 TYR 25 -7.001 -0.276 -0.760 162 HE1 TYR 25 HE2 TYR 25 -6.092 -2.849 -4.906 163 HE2 TYR 25 HE1 TYR 25 -6.744 -2.736 -0.649 164 HH TYR 25 HH TYR 25 -6.000 -4.631 -1.787 165 H MET 26 HN MET 26 -5.497 2.752 -5.205 166 HA MET 26 HA MET 26 -3.909 0.755 -6.432 167 1HB MET 26 2HB MET 26 -4.704 3.602 -7.243 168 2HB MET 26 3HB MET 26 -3.919 2.434 -8.290 169 1HG MET 26 2HG MET 26 -5.990 0.891 -7.333 170 2HG MET 26 3HG MET 26 -6.734 2.472 -7.265 171 1HE MET 26 3HE MET 26 -5.263 -0.402 -9.312 172 2HE MET 26 1HE MET 26 -5.256 0.188 -10.991 173 3HE MET 26 2HE MET 26 -4.134 0.868 -9.814 174 H THR 27 HN THR 27 -3.032 3.964 -5.101 175 HA THR 27 HA THR 27 -0.404 3.794 -6.059 176 HB THR 27 HB THR 27 -1.732 5.398 -3.908 177 HG1 THR 27 1HG THR 27 -1.929 6.009 -6.119 178 1HG2 THR 27 2HG2 THR 27 1.207 5.615 -4.631 179 2HG2 THR 27 3HG2 THR 27 0.301 6.772 -3.644 180 3HG2 THR 27 1HG2 THR 27 0.572 5.127 -3.053 181 H CYS 28 HN CYS 28 -1.630 2.935 -2.793 182 HA CYS 28 HA CYS 28 0.877 2.021 -1.851 183 1HB CYS 28 2HB CYS 28 -0.329 0.921 -0.112 184 2HB CYS 28 3HB CYS 28 -1.145 2.449 -0.525 185 H ILE 29 HN ILE 29 -1.573 0.433 -4.025 186 HA ILE 29 HA ILE 29 -0.398 -2.066 -3.605 187 HB ILE 29 HB ILE 29 -2.195 -0.960 -5.782 188 1HG1 ILE 29 2HG1 ILE 29 -3.289 -1.562 -3.636 189 2HG1 ILE 29 3HG1 ILE 29 -3.797 -2.562 -4.985 190 1HG2 ILE 29 3HG2 ILE 29 -0.798 -3.633 -5.702 191 2HG2 ILE 29 1HG2 ILE 29 -2.313 -3.374 -6.595 192 3HG2 ILE 29 2HG2 ILE 29 -0.861 -2.452 -7.025 193 1HD1 ILE 29 3HD1 ILE 29 -2.328 -4.399 -4.192 194 2HD1 ILE 29 1HD1 ILE 29 -1.781 -3.384 -2.857 195 3HD1 ILE 29 2HD1 ILE 29 -3.455 -3.872 -2.921 196 H GLY 30 HN GLY 30 -0.171 0.321 -6.076 197 1HA GLY 30 1HA GLY 30 1.665 -0.545 -7.833 198 2HA GLY 30 2HA GLY 30 1.569 1.139 -7.299 199 H ILE 31 HN ILE 31 2.371 0.702 -4.595 200 HA ILE 31 HA ILE 31 5.304 0.386 -4.907 201 HB ILE 31 HB ILE 31 3.345 1.297 -2.746 202 1HG1 ILE 31 2HG1 ILE 31 5.896 2.688 -3.518 203 2HG1 ILE 31 3HG1 ILE 31 4.595 2.694 -4.720 204 1HG2 ILE 31 3HG2 ILE 31 6.315 0.714 -2.327 205 2HG2 ILE 31 1HG2 ILE 31 5.304 1.678 -1.230 206 3HG2 ILE 31 2HG2 ILE 31 4.970 -0.024 -1.450 207 1HD1 ILE 31 3HD1 ILE 31 4.183 3.579 -1.842 208 2HD1 ILE 31 1HD1 ILE 31 4.587 4.664 -3.186 209 3HD1 ILE 31 2HD1 ILE 31 3.058 3.755 -3.203 210 H THR 32 HN THR 32 2.811 -1.040 -2.767 211 HA THR 32 HA THR 32 4.719 -2.758 -1.636 212 HB THR 32 HB THR 32 2.835 -3.770 -0.454 213 HG1 THR 32 1HG THR 32 1.347 -2.014 -2.114 214 1HG2 THR 32 1HG2 THR 32 4.023 -1.425 -0.024 215 2HG2 THR 32 2HG2 THR 32 2.495 -0.754 -0.538 216 3HG2 THR 32 3HG2 THR 32 2.566 -1.833 0.881 217 H THR 33 HN THR 33 2.828 -3.315 -4.477 218 HA THR 33 HA THR 33 3.509 -6.206 -4.422 219 HB THR 33 HB THR 33 2.112 -6.461 -6.285 220 HG1 THR 33 1HG THR 33 1.866 -3.613 -6.186 221 1HG2 THR 33 2HG2 THR 33 1.097 -6.363 -4.076 222 2HG2 THR 33 3HG2 THR 33 0.734 -4.638 -4.306 223 3HG2 THR 33 1HG2 THR 33 -0.012 -5.861 -5.361 224 H ASP 34 HN ASP 34 5.082 -3.262 -5.284 225 HA ASP 34 HA ASP 34 6.119 -4.220 -7.812 226 1HB ASP 34 2HB ASP 34 6.064 -1.712 -6.441 227 2HB ASP 34 3HB ASP 34 7.753 -2.135 -6.497 228 HA PRO 35 HA PRO 35 9.343 -6.687 -6.034 229 1HB PRO 35 2HB PRO 35 11.309 -6.682 -7.929 230 2HB PRO 35 3HB PRO 35 9.729 -7.485 -8.169 231 1HG PRO 35 2HG PRO 35 10.629 -4.789 -9.185 232 2HG PRO 35 3HG PRO 35 9.718 -6.055 -10.060 233 1HD PRO 35 2HD PRO 35 8.597 -3.844 -8.839 234 2HD PRO 35 3HD PRO 35 7.689 -5.365 -9.084 235 H GLU 36 HN GLU 36 9.891 -3.348 -6.874 236 HA GLU 36 HA GLU 36 12.472 -3.030 -5.727 237 1HB GLU 36 2HB GLU 36 11.313 -1.684 -7.595 238 2HB GLU 36 3HB GLU 36 10.251 -1.021 -6.343 239 1HG GLU 36 2HG GLU 36 12.279 -0.025 -5.239 240 2HG GLU 36 3HG GLU 36 13.269 -0.786 -6.493 241 H CYS 37 HN CYS 37 9.525 -3.467 -4.345 242 HA CYS 37 HA CYS 37 8.907 -1.396 -2.750 243 1HB CYS 37 2HB CYS 37 7.509 -3.469 -2.977 244 2HB CYS 37 3HB CYS 37 8.559 -4.237 -1.758 245 H GLY 38 HN GLY 38 10.712 -0.357 -1.858 246 1HA GLY 38 1HA GLY 38 12.284 0.172 -0.317 247 2HA GLY 38 2HA GLY 38 11.325 -0.778 0.844 248 H LEU 39 HN LEU 39 13.067 -1.761 -2.121 249 HA LEU 39 HA LEU 39 13.999 -4.139 -1.004 250 1HB LEU 39 2HB LEU 39 13.611 -3.459 -3.418 251 2HB LEU 39 3HB LEU 39 15.210 -2.728 -3.416 252 HG LEU 39 HG LEU 39 14.904 -4.947 -4.473 253 1HD1 LEU 39 1HD1 LEU 39 17.001 -4.750 -2.337 254 2HD1 LEU 39 2HD1 LEU 39 16.963 -6.017 -3.579 255 3HD1 LEU 39 3HD1 LEU 39 17.100 -4.310 -4.033 256 1HD2 LEU 39 1HD2 LEU 39 13.290 -5.967 -3.032 257 2HD2 LEU 39 2HD2 LEU 39 14.695 -7.005 -3.301 258 3HD2 LEU 39 3HD2 LEU 39 14.489 -6.182 -1.757 259 HA PRO 40 HA PRO 40 17.181 -2.263 1.410 260 1HB PRO 40 2HB PRO 40 18.501 -4.440 2.431 261 2HB PRO 40 3HB PRO 40 16.816 -4.028 2.866 262 1HG PRO 40 2HG PRO 40 17.845 -6.038 0.885 263 2HG PRO 40 3HG PRO 40 16.521 -6.262 2.062 264 1HD PRO 40 2HD PRO 40 16.202 -5.652 -0.593 265 2HD PRO 40 3HD PRO 40 14.988 -5.165 0.603 Start of MODEL 19 Raw file had 265 H/Q atoms Start of MODEL 19 1 1H ASP 1 1HN ASP 1 -9.426 0.634 14.382 2 2H ASP 1 2HN ASP 1 -9.727 2.185 14.111 3 3H ASP 1 3HN ASP 1 -10.899 1.039 13.734 4 HA ASP 1 HA ASP 1 -9.673 0.151 12.017 5 1HB ASP 1 2HB ASP 1 -10.888 2.222 11.392 6 2HB ASP 1 3HB ASP 1 -9.434 3.172 11.778 7 HA PRO 2 HA PRO 2 -5.533 0.467 13.774 8 1HB PRO 2 2HB PRO 2 -4.422 -1.859 12.843 9 2HB PRO 2 3HB PRO 2 -5.634 -1.790 14.148 10 1HG PRO 2 2HG PRO 2 -6.081 -2.399 11.225 11 2HG PRO 2 3HG PRO 2 -6.738 -3.277 12.631 12 1HD PRO 2 2HD PRO 2 -8.145 -1.359 11.233 13 2HD PRO 2 3HD PRO 2 -8.390 -1.617 12.987 14 H MET 3 HN MET 3 -3.318 0.648 12.985 15 HA MET 3 HA MET 3 -1.706 1.452 11.569 16 1HB MET 3 2HB MET 3 -2.712 -0.878 10.589 17 2HB MET 3 3HB MET 3 -3.082 0.204 9.254 18 1HG MET 3 2HG MET 3 -0.930 0.183 8.568 19 2HG MET 3 3HG MET 3 -0.311 0.481 10.212 20 1HE MET 3 2HE MET 3 1.871 -1.032 9.753 21 2HE MET 3 3HE MET 3 1.762 -2.705 9.188 22 3HE MET 3 1HE MET 3 1.299 -1.392 8.098 23 H THR 4 HN THR 4 -1.596 2.319 9.063 24 HA THR 4 HA THR 4 -3.677 4.276 8.438 25 HB THR 4 HB THR 4 -2.006 6.015 8.287 26 HG1 THR 4 1HG THR 4 0.129 5.667 8.805 27 1HG2 THR 4 1HG2 THR 4 -2.887 5.477 10.575 28 2HG2 THR 4 2HG2 THR 4 -1.413 4.507 10.841 29 3HG2 THR 4 3HG2 THR 4 -1.279 6.256 10.567 30 H CYS 5 HN CYS 5 -3.345 5.061 6.205 31 HA CYS 5 HA CYS 5 -2.840 2.926 4.313 32 1HB CYS 5 2HB CYS 5 -4.348 4.646 3.693 33 2HB CYS 5 3HB CYS 5 -3.196 5.944 4.072 34 H GLU 6 HN GLU 6 -1.080 5.731 5.516 35 HA GLU 6 HA GLU 6 1.279 5.532 3.950 36 1HB GLU 6 2HB GLU 6 0.812 7.411 5.339 37 2HB GLU 6 3HB GLU 6 0.847 6.435 6.820 38 1HG GLU 6 2HG GLU 6 3.238 6.211 6.650 39 2HG GLU 6 3HG GLU 6 3.246 6.818 4.992 40 H GLN 7 HN GLN 7 0.517 4.061 7.176 41 HA GLN 7 HA GLN 7 2.870 2.504 7.321 42 1HB GLN 7 2HB GLN 7 0.177 2.313 8.650 43 2HB GLN 7 3HB GLN 7 1.269 0.926 8.631 44 1HG GLN 7 2HG GLN 7 1.487 2.178 10.662 45 2HG GLN 7 3HG GLN 7 2.996 2.095 9.753 46 1HE2 GLN 7 2HE2 GLN 7 3.148 5.650 9.129 47 2HE2 GLN 7 1HE2 GLN 7 3.359 4.162 8.262 48 H ALA 8 HN ALA 8 -0.317 1.500 5.856 49 HA ALA 8 HA ALA 8 0.442 -1.071 5.094 50 1HB ALA 8 2HB ALA 8 -1.784 -0.006 4.537 51 2HB ALA 8 3HB ALA 8 -1.008 0.864 3.215 52 3HB ALA 8 1HB ALA 8 -1.054 -0.904 3.202 53 H MET 9 HN MET 9 1.118 1.925 3.329 54 HA MET 9 HA MET 9 2.504 0.675 1.173 55 1HB MET 9 2HB MET 9 1.173 2.776 1.184 56 2HB MET 9 3HB MET 9 2.438 3.560 2.162 57 1HG MET 9 2HG MET 9 4.010 3.266 0.249 58 2HG MET 9 3HG MET 9 2.680 2.602 -0.701 59 1HE MET 9 1HE MET 9 0.328 4.101 -0.926 60 2HE MET 9 2HE MET 9 0.349 4.829 0.696 61 3HE MET 9 3HE MET 9 0.292 5.861 -0.749 62 H ALA 10 HN ALA 10 3.560 2.491 3.941 63 HA ALA 10 HA ALA 10 6.370 2.560 3.462 64 1HB ALA 10 2HB ALA 10 4.669 2.798 5.990 65 2HB ALA 10 3HB ALA 10 6.358 3.283 5.877 66 3HB ALA 10 1HB ALA 10 5.120 4.133 4.928 67 H SER 11 HN SER 11 4.168 0.241 4.878 68 HA SER 11 HA SER 11 6.323 -1.511 5.906 69 1HB SER 11 2HB SER 11 3.288 -1.799 5.985 70 2HB SER 11 3HB SER 11 4.457 -2.928 6.681 71 HG SER 11 HG SER 11 5.239 -1.278 8.004 72 H CYS 12 HN CYS 12 4.244 -1.054 3.004 73 HA CYS 12 HA CYS 12 4.620 -1.860 1.016 74 1HB CYS 12 2HB CYS 12 7.046 -1.667 1.578 75 2HB CYS 12 3HB CYS 12 7.080 -3.418 1.906 76 H GLU 13 HN GLU 13 2.837 -3.109 2.881 77 HA GLU 13 HA GLU 13 2.801 -5.975 1.994 78 1HB GLU 13 2HB GLU 13 1.079 -6.042 3.964 79 2HB GLU 13 3HB GLU 13 2.802 -6.200 4.279 80 1HG GLU 13 2HG GLU 13 2.994 -3.962 5.077 81 2HG GLU 13 3HG GLU 13 1.363 -3.533 4.511 82 H HIS 14 HN HIS 14 1.685 -5.840 0.073 83 HA HIS 14 HA HIS 14 -0.368 -3.953 -0.535 84 1HB HIS 14 2HB HIS 14 -0.529 -4.957 -2.481 85 2HB HIS 14 3HB HIS 14 0.987 -5.711 -2.008 86 HD1 HIS 14 HD1 HIS 14 -2.827 -6.409 -2.241 87 HD2 HIS 14 HD2 HIS 14 0.842 -8.387 -1.611 88 HE1 HIS 14 HE1 HIS 14 -3.374 -8.853 -1.825 89 H THR 15 HN THR 15 -0.426 -6.933 1.313 90 HA THR 15 HA THR 15 -3.160 -7.510 1.033 91 HB THR 15 HB THR 15 -2.670 -8.799 3.199 92 HG1 THR 15 1HG THR 15 -1.102 -7.513 4.200 93 1HG2 THR 15 2HG2 THR 15 -0.541 -8.966 0.996 94 2HG2 THR 15 3HG2 THR 15 -0.876 -10.189 2.218 95 3HG2 THR 15 1HG2 THR 15 -2.116 -9.781 1.002 96 H MET 16 HN MET 16 -1.400 -5.226 3.160 97 HA MET 16 HA MET 16 -3.862 -4.572 4.632 98 1HB MET 16 2HB MET 16 -0.934 -4.439 5.023 99 2HB MET 16 3HB MET 16 -1.789 -3.022 5.556 100 1HG MET 16 2HG MET 16 -1.671 -4.432 7.382 101 2HG MET 16 3HG MET 16 -3.354 -4.546 6.883 102 1HE MET 16 2HE MET 16 -4.538 -6.750 6.834 103 2HE MET 16 3HE MET 16 -4.012 -6.865 5.145 104 3HE MET 16 1HE MET 16 -3.825 -8.258 6.224 105 H CYS 17 HN CYS 17 -2.938 -3.741 1.586 106 HA CYS 17 HA CYS 17 -2.935 -0.925 1.612 107 1HB CYS 17 2HB CYS 17 -3.638 -3.102 -0.359 108 2HB CYS 17 3HB CYS 17 -4.239 -1.536 -0.631 109 H GLY 18 HN GLY 18 -5.395 -3.057 2.731 110 1HA GLY 18 1HA GLY 18 -7.762 -1.866 1.889 111 2HA GLY 18 2HA GLY 18 -7.513 -2.669 3.440 112 OH TYR 19 OH TYR 19 -4.645 -3.333 9.099 113 H TYR 19 HN TYR 19 -5.350 -0.673 4.237 114 HA TYR 19 HA TYR 19 -7.073 1.244 5.536 115 1HB TYR 19 2HB TYR 19 -4.073 1.208 5.112 116 2HB TYR 19 3HB TYR 19 -4.938 2.212 6.288 117 HD1 TYR 19 HD2 TYR 19 -6.769 0.432 7.674 118 HD2 TYR 19 HD1 TYR 19 -2.722 -0.272 6.389 119 HE1 TYR 19 HE2 TYR 19 -6.697 -1.633 9.006 120 HE2 TYR 19 HE1 TYR 19 -2.629 -2.300 7.756 121 HH TYR 19 HH TYR 19 -5.549 -3.670 9.189 122 H CYS 20 HN CYS 20 -5.256 1.184 2.525 123 HA CYS 20 HA CYS 20 -5.661 4.045 1.948 124 1HB CYS 20 2HB CYS 20 -4.513 1.850 0.200 125 2HB CYS 20 3HB CYS 20 -4.527 3.572 -0.092 126 H GLN 21 HN GLN 21 -6.993 4.707 0.152 127 HA GLN 21 HA GLN 21 -8.869 2.714 -0.936 128 1HB GLN 21 2HB GLN 21 -9.960 5.283 0.219 129 2HB GLN 21 3HB GLN 21 -10.819 3.793 -0.167 130 1HG GLN 21 2HG GLN 21 -9.927 2.710 1.834 131 2HG GLN 21 3HG GLN 21 -8.864 4.089 2.177 132 1HE2 GLN 21 2HE2 GLN 21 -12.855 4.640 2.903 133 2HE2 GLN 21 1HE2 GLN 21 -12.377 3.263 1.912 134 H GLY 22 HN GLY 22 -10.406 4.005 -2.523 135 1HA GLY 22 1HA GLY 22 -10.459 4.955 -4.593 136 2HA GLY 22 2HA GLY 22 -9.978 6.371 -3.688 137 HA PRO 23 HA PRO 23 -6.511 5.906 -6.660 138 1HB PRO 23 2HB PRO 23 -5.032 8.132 -5.905 139 2HB PRO 23 3HB PRO 23 -6.493 8.232 -6.927 140 1HG PRO 23 2HG PRO 23 -6.316 8.576 -3.913 141 2HG PRO 23 3HG PRO 23 -7.080 9.684 -5.065 142 1HD PRO 23 2HD PRO 23 -8.554 7.937 -3.752 143 2HD PRO 23 3HD PRO 23 -8.854 8.133 -5.495 144 H LEU 24 HN LEU 24 -6.130 6.640 -3.200 145 HA LEU 24 HA LEU 24 -3.404 5.983 -3.050 146 1HB LEU 24 2HB LEU 24 -5.612 6.255 -0.998 147 2HB LEU 24 3HB LEU 24 -4.036 5.622 -0.533 148 HG LEU 24 HG LEU 24 -4.405 8.290 -1.905 149 1HD1 LEU 24 2HD1 LEU 24 -5.368 8.164 0.371 150 2HD1 LEU 24 3HD1 LEU 24 -3.820 7.529 0.980 151 3HD1 LEU 24 1HD1 LEU 24 -3.913 9.184 0.320 152 1HD2 LEU 24 1HD2 LEU 24 -2.020 6.705 -0.867 153 2HD2 LEU 24 2HD2 LEU 24 -2.166 7.634 -2.384 154 3HD2 LEU 24 3HD2 LEU 24 -2.005 8.471 -0.838 155 OH TYR 25 OH TYR 25 -6.485 -4.246 -3.077 156 H TYR 25 HN TYR 25 -6.268 3.924 -2.922 157 HA TYR 25 HA TYR 25 -4.989 1.543 -1.940 158 1HB TYR 25 2HB TYR 25 -7.436 1.772 -2.287 159 2HB TYR 25 3HB TYR 25 -7.192 1.800 -4.032 160 HD1 TYR 25 HD2 TYR 25 -6.612 -0.253 -0.949 161 HD2 TYR 25 HD1 TYR 25 -7.157 -0.275 -5.215 162 HE1 TYR 25 HE2 TYR 25 -6.438 -2.731 -0.966 163 HE2 TYR 25 HE1 TYR 25 -6.881 -2.744 -5.244 164 HH TYR 25 HH TYR 25 -6.578 -4.667 -3.944 165 H MET 26 HN MET 26 -5.411 2.730 -5.390 166 HA MET 26 HA MET 26 -3.808 0.555 -6.313 167 1HB MET 26 2HB MET 26 -4.813 3.120 -7.591 168 2HB MET 26 3HB MET 26 -3.977 1.818 -8.435 169 1HG MET 26 2HG MET 26 -6.602 1.572 -6.908 170 2HG MET 26 3HG MET 26 -6.423 1.526 -8.645 171 1HE MET 26 1HE MET 26 -5.282 -0.478 -10.013 172 2HE MET 26 2HE MET 26 -3.841 -0.494 -8.951 173 3HE MET 26 3HE MET 26 -4.771 -1.981 -9.211 174 H THR 27 HN THR 27 -3.021 3.874 -5.264 175 HA THR 27 HA THR 27 -0.325 3.742 -6.178 176 HB THR 27 HB THR 27 -1.642 5.253 -3.955 177 HG1 THR 27 1HG THR 27 -1.790 6.130 -6.080 178 1HG2 THR 27 2HG2 THR 27 0.694 4.762 -3.128 179 2HG2 THR 27 3HG2 THR 27 1.326 5.416 -4.645 180 3HG2 THR 27 1HG2 THR 27 0.467 6.442 -3.476 181 H CYS 28 HN CYS 28 -1.654 2.889 -2.949 182 HA CYS 28 HA CYS 28 0.845 2.022 -1.973 183 1HB CYS 28 2HB CYS 28 -0.348 1.115 -0.131 184 2HB CYS 28 3HB CYS 28 -1.261 2.529 -0.708 185 H ILE 29 HN ILE 29 -1.551 0.430 -4.110 186 HA ILE 29 HA ILE 29 -0.449 -2.106 -3.719 187 HB ILE 29 HB ILE 29 -2.137 -0.960 -5.937 188 1HG1 ILE 29 2HG1 ILE 29 -3.199 -1.480 -3.688 189 2HG1 ILE 29 3HG1 ILE 29 -3.874 -2.349 -5.054 190 1HG2 ILE 29 1HG2 ILE 29 -0.843 -3.675 -5.720 191 2HG2 ILE 29 2HG2 ILE 29 -2.310 -3.403 -6.688 192 3HG2 ILE 29 3HG2 ILE 29 -0.805 -2.555 -7.084 193 1HD1 ILE 29 1HD1 ILE 29 -2.456 -4.355 -4.350 194 2HD1 ILE 29 2HD1 ILE 29 -1.917 -3.397 -2.965 195 3HD1 ILE 29 3HD1 ILE 29 -3.617 -3.809 -3.119 196 H GLY 30 HN GLY 30 -0.065 0.242 -6.324 197 1HA GLY 30 1HA GLY 30 1.904 -0.833 -7.904 198 2HA GLY 30 2HA GLY 30 1.760 0.898 -7.537 199 H ILE 31 HN ILE 31 2.379 0.647 -4.706 200 HA ILE 31 HA ILE 31 5.338 0.340 -4.854 201 HB ILE 31 HB ILE 31 3.292 1.473 -2.909 202 1HG1 ILE 31 2HG1 ILE 31 5.929 2.670 -3.875 203 2HG1 ILE 31 3HG1 ILE 31 4.482 2.686 -4.897 204 1HG2 ILE 31 1HG2 ILE 31 6.185 0.827 -2.197 205 2HG2 ILE 31 2HG2 ILE 31 5.166 1.953 -1.295 206 3HG2 ILE 31 3HG2 ILE 31 4.725 0.263 -1.359 207 1HD1 ILE 31 1HD1 ILE 31 3.200 3.831 -3.118 208 2HD1 ILE 31 2HD1 ILE 31 4.694 3.962 -2.153 209 3HD1 ILE 31 3HD1 ILE 31 4.573 4.766 -3.722 210 H THR 32 HN THR 32 2.747 -0.946 -2.763 211 HA THR 32 HA THR 32 4.423 -2.575 -1.336 212 HB THR 32 HB THR 32 2.480 -3.804 -0.626 213 HG1 THR 32 1HG THR 32 1.215 -2.139 -2.542 214 1HG2 THR 32 2HG2 THR 32 2.944 -0.922 -0.406 215 2HG2 THR 32 3HG2 THR 32 1.224 -1.312 -0.176 216 3HG2 THR 32 1HG2 THR 32 2.435 -2.070 0.830 217 H THR 33 HN THR 33 2.580 -3.422 -4.231 218 HA THR 33 HA THR 33 3.409 -6.194 -4.152 219 HB THR 33 HB THR 33 2.138 -6.491 -6.132 220 HG1 THR 33 1HG THR 33 1.986 -3.645 -6.218 221 1HG2 THR 33 1HG2 THR 33 0.975 -6.396 -4.108 222 2HG2 THR 33 2HG2 THR 33 0.726 -4.631 -4.267 223 3HG2 THR 33 3HG2 THR 33 -0.013 -5.762 -5.412 224 H ASP 34 HN ASP 34 5.114 -3.328 -4.909 225 HA ASP 34 HA ASP 34 6.417 -4.188 -7.303 226 1HB ASP 34 2HB ASP 34 6.147 -1.822 -6.378 227 2HB ASP 34 3HB ASP 34 7.501 -2.174 -5.298 228 HA PRO 35 HA PRO 35 9.326 -6.880 -4.986 229 1HB PRO 35 2HB PRO 35 10.947 -7.686 -7.042 230 2HB PRO 35 3HB PRO 35 9.312 -8.340 -6.780 231 1HG PRO 35 2HG PRO 35 10.126 -6.138 -8.689 232 2HG PRO 35 3HG PRO 35 9.090 -7.558 -9.020 233 1HD PRO 35 2HD PRO 35 8.041 -5.134 -8.473 234 2HD PRO 35 3HD PRO 35 7.266 -6.619 -7.884 235 H GLU 36 HN GLU 36 9.967 -3.967 -6.846 236 HA GLU 36 HA GLU 36 12.741 -3.745 -6.032 237 1HB GLU 36 2HB GLU 36 11.477 -2.850 -8.116 238 2HB GLU 36 3HB GLU 36 10.918 -1.529 -7.054 239 1HG GLU 36 2HG GLU 36 13.343 -1.066 -6.530 240 2HG GLU 36 3HG GLU 36 13.750 -2.391 -7.619 241 H CYS 37 HN CYS 37 9.901 -3.380 -4.444 242 HA CYS 37 HA CYS 37 9.907 -0.954 -3.137 243 1HB CYS 37 2HB CYS 37 8.092 -2.622 -2.979 244 2HB CYS 37 3HB CYS 37 9.039 -3.549 -1.788 245 H GLY 38 HN GLY 38 11.899 -0.198 -2.510 246 1HA GLY 38 1HA GLY 38 13.677 0.225 -1.148 247 2HA GLY 38 2HA GLY 38 12.848 -0.666 0.137 248 H LEU 39 HN LEU 39 13.651 -2.166 -2.978 249 HA LEU 39 HA LEU 39 14.933 -4.251 -1.501 250 1HB LEU 39 2HB LEU 39 13.242 -4.492 -3.303 251 2HB LEU 39 3HB LEU 39 14.532 -4.214 -4.479 252 HG LEU 39 HG LEU 39 13.915 -6.574 -3.997 253 1HD1 LEU 39 1HD1 LEU 39 16.121 -6.059 -4.938 254 2HD1 LEU 39 2HD1 LEU 39 16.792 -5.994 -3.297 255 3HD1 LEU 39 3HD1 LEU 39 16.141 -7.510 -3.917 256 1HD2 LEU 39 3HD2 LEU 39 13.483 -6.287 -1.563 257 2HD2 LEU 39 1HD2 LEU 39 14.338 -7.750 -2.059 258 3HD2 LEU 39 2HD2 LEU 39 15.236 -6.434 -1.301 259 HA PRO 40 HA PRO 40 18.850 -2.169 -2.316 260 1HB PRO 40 2HB PRO 40 20.246 -4.545 -1.228 261 2HB PRO 40 3HB PRO 40 20.213 -2.863 -0.605 262 1HG PRO 40 2HG PRO 40 18.940 -4.997 0.596 263 2HG PRO 40 3HG PRO 40 18.324 -3.325 0.703 264 1HD PRO 40 2HD PRO 40 17.426 -5.561 -1.099 265 2HD PRO 40 3HD PRO 40 16.484 -4.346 -0.228 Start of MODEL 20 Raw file had 265 H/Q atoms Start of MODEL 20 1 1H ASP 1 3HN ASP 1 -9.090 4.508 12.545 2 2H ASP 1 1HN ASP 1 -8.936 5.035 11.004 3 3H ASP 1 2HN ASP 1 -10.362 4.313 11.519 4 HA ASP 1 HA ASP 1 -9.324 2.343 11.911 5 1HB ASP 1 2HB ASP 1 -9.029 1.455 9.788 6 2HB ASP 1 3HB ASP 1 -10.183 2.780 9.643 7 HA PRO 2 HA PRO 2 -5.246 2.574 13.411 8 1HB PRO 2 2HB PRO 2 -4.588 -0.043 13.775 9 2HB PRO 2 3HB PRO 2 -5.855 0.765 14.779 10 1HG PRO 2 2HG PRO 2 -6.268 -1.018 12.347 11 2HG PRO 2 3HG PRO 2 -7.137 -1.058 13.892 12 1HD PRO 2 2HD PRO 2 -8.121 0.205 11.680 13 2HD PRO 2 3HD PRO 2 -8.391 0.851 13.329 14 H MET 3 HN MET 3 -3.170 2.610 12.615 15 HA MET 3 HA MET 3 -1.349 2.222 11.353 16 1HB MET 3 2HB MET 3 -1.660 -0.185 11.710 17 2HB MET 3 3HB MET 3 -2.720 -0.265 10.277 18 1HG MET 3 2HG MET 3 -1.032 0.461 8.825 19 2HG MET 3 3HG MET 3 0.115 0.584 10.190 20 1HE MET 3 1HE MET 3 0.114 -1.156 7.268 21 2HE MET 3 2HE MET 3 1.634 -1.181 8.214 22 3HE MET 3 3HE MET 3 0.864 -2.699 7.719 23 H THR 4 HN THR 4 -0.906 3.620 9.752 24 HA THR 4 HA THR 4 -3.120 4.557 8.283 25 HB THR 4 HB THR 4 -1.214 5.986 7.241 26 HG1 THR 4 1HG THR 4 0.683 5.845 8.649 27 1HG2 THR 4 2HG2 THR 4 -1.617 5.950 10.263 28 2HG2 THR 4 3HG2 THR 4 -0.953 7.313 9.333 29 3HG2 THR 4 1HG2 THR 4 -2.635 6.809 9.091 30 H CYS 5 HN CYS 5 -3.288 4.943 6.123 31 HA CYS 5 HA CYS 5 -2.797 2.989 4.159 32 1HB CYS 5 2HB CYS 5 -4.299 4.796 3.737 33 2HB CYS 5 3HB CYS 5 -3.063 6.006 4.107 34 H GLU 6 HN GLU 6 -0.762 5.864 5.124 35 HA GLU 6 HA GLU 6 1.472 5.323 3.525 36 1HB GLU 6 2HB GLU 6 1.485 7.292 4.912 37 2HB GLU 6 3HB GLU 6 1.378 6.350 6.413 38 1HG GLU 6 2HG GLU 6 3.699 5.387 5.732 39 2HG GLU 6 3HG GLU 6 3.702 6.615 4.464 40 H GLN 7 HN GLN 7 0.959 4.141 6.927 41 HA GLN 7 HA GLN 7 3.156 2.455 7.085 42 1HB GLN 7 2HB GLN 7 0.431 2.470 8.323 43 2HB GLN 7 3HB GLN 7 1.373 0.994 8.408 44 1HG GLN 7 2HG GLN 7 1.615 2.289 10.381 45 2HG GLN 7 3HG GLN 7 3.156 2.014 9.555 46 1HE2 GLN 7 2HE2 GLN 7 3.354 5.648 8.632 47 2HE2 GLN 7 1HE2 GLN 7 3.483 4.123 7.842 48 H ALA 8 HN ALA 8 -0.023 1.502 5.682 49 HA ALA 8 HA ALA 8 0.771 -1.151 5.046 50 1HB ALA 8 3HB ALA 8 -1.544 -0.349 4.849 51 2HB ALA 8 1HB ALA 8 -1.097 0.616 3.422 52 3HB ALA 8 2HB ALA 8 -0.969 -1.161 3.384 53 H MET 9 HN MET 9 1.247 1.846 3.105 54 HA MET 9 HA MET 9 2.603 0.560 0.947 55 1HB MET 9 2HB MET 9 3.187 3.375 2.008 56 2HB MET 9 3HB MET 9 3.514 2.742 0.408 57 1HG MET 9 2HG MET 9 1.298 2.756 -0.171 58 2HG MET 9 3HG MET 9 0.725 3.185 1.441 59 1HE MET 9 3HE MET 9 -0.032 4.635 -1.306 60 2HE MET 9 1HE MET 9 -0.679 5.099 0.276 61 3HE MET 9 2HE MET 9 0.005 6.344 -0.788 62 H ALA 10 HN ALA 10 3.767 2.173 3.753 63 HA ALA 10 HA ALA 10 6.494 2.148 3.201 64 1HB ALA 10 1HB ALA 10 5.171 3.568 4.837 65 2HB ALA 10 2HB ALA 10 5.042 2.150 5.890 66 3HB ALA 10 3HB ALA 10 6.636 2.856 5.555 67 H SER 11 HN SER 11 4.402 -0.279 4.523 68 HA SER 11 HA SER 11 6.754 -1.945 5.391 69 1HB SER 11 2HB SER 11 5.188 -3.384 6.539 70 2HB SER 11 3HB SER 11 5.203 -1.724 7.136 71 HG SER 11 HG SER 11 3.302 -1.348 5.873 72 H CYS 12 HN CYS 12 4.848 -1.570 2.566 73 HA CYS 12 HA CYS 12 4.773 -2.796 0.750 74 1HB CYS 12 2HB CYS 12 6.844 -3.254 0.344 75 2HB CYS 12 3HB CYS 12 7.185 -4.021 1.877 76 H GLU 13 HN GLU 13 3.069 -3.356 3.193 77 HA GLU 13 HA GLU 13 2.326 -6.172 2.739 78 1HB GLU 13 2HB GLU 13 1.238 -4.137 4.704 79 2HB GLU 13 3HB GLU 13 0.867 -5.874 4.651 80 1HG GLU 13 2HG GLU 13 3.639 -4.685 5.137 81 2HG GLU 13 3HG GLU 13 2.563 -5.337 6.369 82 H HIS 14 HN HIS 14 1.569 -5.905 0.517 83 HA HIS 14 HA HIS 14 -0.466 -4.096 -0.279 84 1HB HIS 14 2HB HIS 14 -0.443 -5.047 -2.224 85 2HB HIS 14 3HB HIS 14 0.976 -5.910 -1.622 86 HD1 HIS 14 HD1 HIS 14 -2.885 -6.474 -2.002 87 HD2 HIS 14 HD2 HIS 14 0.777 -8.493 -1.705 88 HE1 HIS 14 HE1 HIS 14 -3.410 -8.963 -2.221 89 H THR 15 HN THR 15 -0.663 -7.188 1.472 90 HA THR 15 HA THR 15 -3.422 -7.515 0.989 91 HB THR 15 HB THR 15 -3.364 -9.139 2.837 92 HG1 THR 15 1HG THR 15 -0.637 -8.336 3.073 93 1HG2 THR 15 1HG2 THR 15 -1.013 -9.248 0.875 94 2HG2 THR 15 2HG2 THR 15 -1.678 -10.611 1.778 95 3HG2 THR 15 3HG2 THR 15 -2.665 -9.752 0.569 96 H MET 16 HN MET 16 -1.617 -5.513 3.279 97 HA MET 16 HA MET 16 -4.001 -4.826 4.864 98 1HB MET 16 2HB MET 16 -1.150 -4.738 5.340 99 2HB MET 16 3HB MET 16 -1.714 -3.092 5.333 100 1HG MET 16 2HG MET 16 -1.975 -3.828 7.545 101 2HG MET 16 3HG MET 16 -3.592 -3.707 6.834 102 1HE MET 16 3HE MET 16 -0.743 -6.056 7.928 103 2HE MET 16 1HE MET 16 -1.463 -7.676 7.780 104 3HE MET 16 2HE MET 16 -1.078 -6.749 6.319 105 H CYS 17 HN CYS 17 -2.836 -3.936 1.857 106 HA CYS 17 HA CYS 17 -2.759 -1.183 1.887 107 1HB CYS 17 2HB CYS 17 -2.189 -2.731 -0.011 108 2HB CYS 17 3HB CYS 17 -3.930 -2.824 -0.384 109 H GLY 18 HN GLY 18 -5.530 -3.051 2.530 110 1HA GLY 18 1HA GLY 18 -7.649 -1.469 1.607 111 2HA GLY 18 2HA GLY 18 -7.659 -2.501 3.048 112 OH TYR 19 OH TYR 19 -5.521 -2.734 9.786 113 H TYR 19 HN TYR 19 -5.236 -0.627 4.052 114 HA TYR 19 HA TYR 19 -6.938 1.247 5.466 115 1HB TYR 19 2HB TYR 19 -3.924 0.954 5.172 116 2HB TYR 19 3HB TYR 19 -4.694 2.215 6.139 117 HD1 TYR 19 HD2 TYR 19 -6.834 1.006 7.611 118 HD2 TYR 19 HD1 TYR 19 -2.892 -0.532 6.801 119 HE1 TYR 19 HE2 TYR 19 -7.250 -0.858 9.169 120 HE2 TYR 19 HE1 TYR 19 -3.203 -2.180 8.630 121 HH TYR 19 HH TYR 19 -4.865 -2.778 10.493 122 H CYS 20 HN CYS 20 -5.134 1.331 2.441 123 HA CYS 20 HA CYS 20 -5.657 4.210 2.007 124 1HB CYS 20 2HB CYS 20 -4.596 2.058 0.118 125 2HB CYS 20 3HB CYS 20 -4.680 3.791 -0.158 126 H GLN 21 HN GLN 21 -7.006 4.830 0.019 127 HA GLN 21 HA GLN 21 -8.841 2.779 -0.945 128 1HB GLN 21 2HB GLN 21 -10.893 3.957 -0.345 129 2HB GLN 21 3HB GLN 21 -10.050 3.235 1.011 130 1HG GLN 21 2HG GLN 21 -10.923 5.381 1.668 131 2HG GLN 21 3HG GLN 21 -9.162 5.417 1.711 132 1HE2 GLN 21 2HE2 GLN 21 -11.034 7.404 -1.452 133 2HE2 GLN 21 1HE2 GLN 21 -11.628 5.857 -0.932 134 H GLY 22 HN GLY 22 -10.173 3.697 -2.757 135 1HA GLY 22 1HA GLY 22 -10.411 5.009 -4.650 136 2HA GLY 22 2HA GLY 22 -9.781 6.335 -3.683 137 HA PRO 23 HA PRO 23 -6.548 5.554 -6.919 138 1HB PRO 23 2HB PRO 23 -5.077 7.851 -6.491 139 2HB PRO 23 3HB PRO 23 -6.531 7.778 -7.510 140 1HG PRO 23 2HG PRO 23 -6.331 8.658 -4.620 141 2HG PRO 23 3HG PRO 23 -7.216 9.469 -5.936 142 1HD PRO 23 2HD PRO 23 -8.464 7.912 -4.167 143 2HD PRO 23 3HD PRO 23 -8.959 7.860 -5.888 144 H LEU 24 HN LEU 24 -6.102 6.617 -3.541 145 HA LEU 24 HA LEU 24 -3.415 5.859 -3.374 146 1HB LEU 24 2HB LEU 24 -5.671 6.397 -1.459 147 2HB LEU 24 3HB LEU 24 -4.132 5.790 -0.827 148 HG LEU 24 HG LEU 24 -4.218 8.072 -2.778 149 1HD1 LEU 24 3HD1 LEU 24 -4.600 8.126 0.197 150 2HD1 LEU 24 1HD1 LEU 24 -4.325 9.550 -0.873 151 3HD1 LEU 24 2HD1 LEU 24 -5.794 8.558 -1.066 152 1HD2 LEU 24 2HD2 LEU 24 -2.337 7.254 -0.515 153 2HD2 LEU 24 3HD2 LEU 24 -2.001 7.063 -2.253 154 3HD2 LEU 24 1HD2 LEU 24 -2.146 8.691 -1.552 155 OH TYR 25 OH TYR 25 -6.962 -4.242 -2.870 156 H TYR 25 HN TYR 25 -6.348 3.888 -3.236 157 HA TYR 25 HA TYR 25 -5.109 1.522 -1.996 158 1HB TYR 25 2HB TYR 25 -7.573 1.824 -2.326 159 2HB TYR 25 3HB TYR 25 -7.340 1.747 -4.067 160 HD1 TYR 25 HD2 TYR 25 -6.551 -0.155 -0.916 161 HD2 TYR 25 HD1 TYR 25 -7.551 -0.353 -5.110 162 HE1 TYR 25 HE2 TYR 25 -6.529 -2.621 -0.808 163 HE2 TYR 25 HE1 TYR 25 -7.713 -2.806 -4.952 164 HH TYR 25 HH TYR 25 -6.471 -4.554 -2.091 165 H MET 26 HN MET 26 -5.553 2.656 -5.404 166 HA MET 26 HA MET 26 -4.113 0.491 -6.489 167 1HB MET 26 2HB MET 26 -4.451 3.319 -7.616 168 2HB MET 26 3HB MET 26 -4.108 1.822 -8.464 169 1HG MET 26 2HG MET 26 -6.374 0.994 -7.360 170 2HG MET 26 3HG MET 26 -6.680 2.720 -7.160 171 1HE MET 26 1HE MET 26 -6.167 -0.273 -9.405 172 2HE MET 26 2HE MET 26 -6.473 0.324 -11.045 173 3HE MET 26 3HE MET 26 -4.945 0.714 -10.227 174 H THR 27 HN THR 27 -3.081 3.798 -5.534 175 HA THR 27 HA THR 27 -0.432 3.398 -6.363 176 HB THR 27 HB THR 27 -1.783 5.412 -4.613 177 HG1 THR 27 1HG THR 27 -1.504 5.285 -7.077 178 1HG2 THR 27 1HG2 THR 27 1.229 5.166 -4.982 179 2HG2 THR 27 2HG2 THR 27 0.384 6.650 -4.497 180 3HG2 THR 27 3HG2 THR 27 0.335 5.234 -3.451 181 H CYS 28 HN CYS 28 -1.769 2.973 -3.092 182 HA CYS 28 HA CYS 28 0.685 2.016 -1.953 183 1HB CYS 28 2HB CYS 28 -0.851 2.461 -0.340 184 2HB CYS 28 3HB CYS 28 -2.231 1.861 -1.264 185 H ILE 29 HN ILE 29 -1.834 0.353 -4.018 186 HA ILE 29 HA ILE 29 -0.686 -2.123 -3.448 187 HB ILE 29 HB ILE 29 -2.406 -1.179 -5.747 188 1HG1 ILE 29 2HG1 ILE 29 -3.518 -1.667 -3.572 189 2HG1 ILE 29 3HG1 ILE 29 -3.992 -2.739 -4.869 190 1HG2 ILE 29 3HG2 ILE 29 -0.868 -3.770 -5.467 191 2HG2 ILE 29 1HG2 ILE 29 -2.378 -3.683 -6.396 192 3HG2 ILE 29 2HG2 ILE 29 -0.983 -2.689 -6.854 193 1HD1 ILE 29 2HD1 ILE 29 -2.290 -4.432 -3.931 194 2HD1 ILE 29 3HD1 ILE 29 -2.109 -3.342 -2.545 195 3HD1 ILE 29 1HD1 ILE 29 -3.680 -4.064 -2.893 196 H GLY 30 HN GLY 30 -0.225 0.098 -6.148 197 1HA GLY 30 1HA GLY 30 1.757 -1.070 -7.658 198 2HA GLY 30 2HA GLY 30 1.706 0.672 -7.306 199 H ILE 31 HN ILE 31 2.284 1.055 -4.864 200 HA ILE 31 HA ILE 31 5.093 0.711 -4.635 201 HB ILE 31 HB ILE 31 2.840 1.533 -2.733 202 1HG1 ILE 31 2HG1 ILE 31 5.326 3.072 -3.536 203 2HG1 ILE 31 3HG1 ILE 31 3.917 2.989 -4.601 204 1HG2 ILE 31 2HG2 ILE 31 5.731 1.001 -1.982 205 2HG2 ILE 31 3HG2 ILE 31 4.819 2.236 -1.156 206 3HG2 ILE 31 1HG2 ILE 31 4.254 0.565 -1.101 207 1HD1 ILE 31 1HD1 ILE 31 2.480 3.943 -2.834 208 2HD1 ILE 31 2HD1 ILE 31 3.888 4.118 -1.766 209 3HD1 ILE 31 3HD1 ILE 31 3.809 5.031 -3.275 210 H THR 32 HN THR 32 2.579 -0.932 -2.680 211 HA THR 32 HA THR 32 4.511 -2.400 -1.254 212 HB THR 32 HB THR 32 2.545 -3.885 -0.603 213 HG1 THR 32 1HG THR 32 1.168 -2.128 -2.351 214 1HG2 THR 32 1HG2 THR 32 3.067 -1.678 0.590 215 2HG2 THR 32 2HG2 THR 32 1.909 -0.912 -0.475 216 3HG2 THR 32 3HG2 THR 32 1.373 -2.169 0.656 217 H THR 33 HN THR 33 2.682 -3.194 -4.108 218 HA THR 33 HA THR 33 3.804 -5.868 -4.350 219 HB THR 33 HB THR 33 2.166 -6.207 -6.022 220 HG1 THR 33 1HG THR 33 1.975 -3.376 -6.016 221 1HG2 THR 33 2HG2 THR 33 1.416 -6.181 -3.784 222 2HG2 THR 33 3HG2 THR 33 0.884 -4.495 -3.959 223 3HG2 THR 33 1HG2 THR 33 0.176 -5.761 -4.971 224 H ASP 34 HN ASP 34 5.324 -2.960 -4.721 225 HA ASP 34 HA ASP 34 6.388 -3.290 -7.416 226 1HB ASP 34 2HB ASP 34 6.057 -1.058 -6.081 227 2HB ASP 34 3HB ASP 34 7.487 -1.551 -5.184 228 HA PRO 35 HA PRO 35 9.767 -5.927 -5.795 229 1HB PRO 35 2HB PRO 35 11.649 -5.583 -7.781 230 2HB PRO 35 3HB PRO 35 10.231 -6.664 -7.906 231 1HG PRO 35 2HG PRO 35 10.508 -3.844 -8.925 232 2HG PRO 35 3HG PRO 35 9.879 -5.278 -9.802 233 1HD PRO 35 2HD PRO 35 8.226 -3.458 -8.687 234 2HD PRO 35 3HD PRO 35 7.812 -5.173 -8.549 235 H GLU 36 HN GLU 36 9.820 -2.444 -6.148 236 HA GLU 36 HA GLU 36 12.328 -2.123 -4.880 237 1HB GLU 36 2HB GLU 36 11.156 -0.513 -6.402 238 2HB GLU 36 3HB GLU 36 9.936 -0.233 -5.143 239 1HG GLU 36 2HG GLU 36 11.594 0.706 -3.671 240 2HG GLU 36 3HG GLU 36 12.910 0.213 -4.755 241 H CYS 37 HN CYS 37 9.466 -3.313 -3.776 242 HA CYS 37 HA CYS 37 9.380 -2.546 -1.018 243 1HB CYS 37 2HB CYS 37 7.570 -3.808 -1.816 244 2HB CYS 37 3HB CYS 37 8.554 -5.055 -2.499 245 H GLY 38 HN GLY 38 11.244 -2.494 0.033 246 1HA GLY 38 1HA GLY 38 12.994 -3.358 1.336 247 2HA GLY 38 2HA GLY 38 12.410 -4.986 0.919 248 H LEU 39 HN LEU 39 13.422 -2.408 -1.286 249 HA LEU 39 HA LEU 39 15.415 -4.091 -2.579 250 1HB LEU 39 2HB LEU 39 14.001 -2.055 -3.485 251 2HB LEU 39 3HB LEU 39 15.217 -1.055 -2.708 252 HG LEU 39 HG LEU 39 16.939 -2.136 -4.196 253 1HD1 LEU 39 1HD1 LEU 39 14.461 -3.340 -5.573 254 2HD1 LEU 39 2HD1 LEU 39 16.124 -3.422 -6.177 255 3HD1 LEU 39 3HD1 LEU 39 15.672 -4.296 -4.711 256 1HD2 LEU 39 1HD2 LEU 39 15.793 -0.004 -4.760 257 2HD2 LEU 39 2HD2 LEU 39 16.320 -0.936 -6.172 258 3HD2 LEU 39 3HD2 LEU 39 14.608 -0.936 -5.705 259 HA PRO 40 HA PRO 40 18.418 -3.519 0.596 260 1HB PRO 40 2HB PRO 40 20.805 -3.196 -0.847 261 2HB PRO 40 3HB PRO 40 20.015 -4.739 -0.415 262 1HG PRO 40 2HG PRO 40 19.788 -3.179 -2.987 263 2HG PRO 40 3HG PRO 40 20.005 -4.946 -2.793 264 1HD PRO 40 2HD PRO 40 17.588 -3.955 -3.318 265 2HD PRO 40 3HD PRO 40 17.710 -5.192 -2.056 No H/Q in entry = 265
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