NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | program | type |
9732 | 1omu | 42 | cing | recoord | 1-original | 21 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 401 H/Q atoms Start of MODEL 1 1 1H LEU 1 HT2 LEU 1 2.849 14.232 7.952 2 2H LEU 1 HT1 LEU 1 1.731 14.705 9.140 3 3H LEU 1 HT3 LEU 1 1.267 13.614 7.927 4 HA LEU 1 HA LEU 1 0.483 15.341 6.800 5 1HB LEU 1 HB2 LEU 1 2.113 16.988 8.754 6 2HB LEU 1 HB1 LEU 1 1.090 17.697 7.503 7 HG LEU 1 HG LEU 1 -0.608 15.867 8.660 8 1HD1 LEU 1 HD13 LEU 1 1.542 16.334 10.508 9 2HD1 LEU 1 HD12 LEU 1 0.069 17.061 11.151 10 3HD1 LEU 1 HD11 LEU 1 0.097 15.348 10.733 11 1HD2 LEU 1 HD21 LEU 1 -0.140 18.798 8.823 12 2HD2 LEU 1 HD23 LEU 1 -1.587 17.915 8.333 13 3HD2 LEU 1 HD22 LEU 1 -1.214 18.117 10.045 14 H ALA 2 HN ALA 2 1.665 14.551 4.959 15 HA ALA 2 HA ALA 2 3.465 16.467 3.796 16 1HB ALA 2 HB2 ALA 2 4.790 14.873 5.565 17 2HB ALA 2 HB1 ALA 2 4.943 13.917 4.091 18 3HB ALA 2 HB3 ALA 2 5.540 15.576 4.132 19 H ALA 3 HN ALA 3 4.807 14.775 1.987 20 HA ALA 3 HA ALA 3 2.493 13.498 0.585 21 1HB ALA 3 HB2 ALA 3 4.957 14.842 -0.564 22 2HB ALA 3 HB1 ALA 3 3.727 14.014 -1.519 23 3HB ALA 3 HB3 ALA 3 3.309 15.469 -0.614 24 H VAL 4 HN VAL 4 4.030 12.050 2.467 25 HA VAL 4 HA VAL 4 6.033 10.507 0.965 26 HB VAL 4 HB VAL 4 4.953 9.607 3.610 27 1HG1 VAL 4 HG11 VAL 4 7.271 9.188 1.938 28 2HG1 VAL 4 HG13 VAL 4 7.771 9.776 3.525 29 3HG1 VAL 4 HG12 VAL 4 6.785 8.318 3.394 30 1HG2 VAL 4 HG21 VAL 4 6.330 12.200 3.040 31 2HG2 VAL 4 HG23 VAL 4 5.154 11.809 4.296 32 3HG2 VAL 4 HG22 VAL 4 6.834 11.304 4.472 33 H SER 5 HN SER 5 5.029 9.310 -0.638 34 HA SER 5 HA SER 5 2.954 7.373 0.297 35 1HB SER 5 HB2 SER 5 1.609 8.733 -1.010 36 2HB SER 5 HB1 SER 5 2.933 9.203 -2.070 37 HG SER 5 HG SER 5 2.483 7.563 -3.300 38 H VAL 6 HN VAL 6 2.984 5.323 -0.814 39 HA VAL 6 HA VAL 6 5.673 4.583 -1.753 40 HB VAL 6 HB VAL 6 3.159 2.944 -1.317 41 1HG1 VAL 6 HG12 VAL 6 5.962 2.195 -2.161 42 2HG1 VAL 6 HG11 VAL 6 4.878 1.034 -1.396 43 3HG1 VAL 6 HG13 VAL 6 4.439 1.766 -2.940 44 1HG2 VAL 6 HG22 VAL 6 4.267 3.942 0.714 45 2HG2 VAL 6 HG21 VAL 6 4.275 2.178 0.700 46 3HG2 VAL 6 HG23 VAL 6 5.736 3.070 0.278 47 H ASP 7 HN ASP 7 5.809 3.165 -3.771 48 HA ASP 7 HA ASP 7 4.024 4.311 -5.877 49 1HB ASP 7 HB2 ASP 7 6.491 4.807 -6.042 50 2HB ASP 7 HB1 ASP 7 6.768 3.076 -6.243 51 H CYS 8 HN CYS 8 2.893 2.903 -7.193 52 HA CYS 8 HA CYS 8 3.468 -0.010 -6.915 53 1HB CYS 8 HB2 CYS 8 0.648 1.066 -6.989 54 2HB CYS 8 HB1 CYS 8 1.189 -0.548 -6.534 55 H SER 9 HN SER 9 4.371 1.423 -9.067 56 HA SER 9 HA SER 9 2.384 1.381 -11.217 57 1HB SER 9 HB2 SER 9 3.956 3.073 -11.562 58 2HB SER 9 HB1 SER 9 5.297 2.073 -11.012 59 HG SER 9 HG SER 9 3.788 1.643 -13.383 60 H GLU 10 HN GLU 10 3.707 -1.066 -9.668 61 HA GLU 10 HA GLU 10 3.988 -2.726 -12.140 62 1HB GLU 10 HB2 GLU 10 5.441 -3.243 -9.533 63 2HB GLU 10 HB1 GLU 10 5.714 -4.023 -11.092 64 1HG GLU 10 HG2 GLU 10 7.380 -2.481 -11.293 65 2HG GLU 10 HG1 GLU 10 6.063 -1.405 -11.768 66 H TYR 11 HN TYR 11 1.779 -2.050 -10.152 67 HA TYR 11 HA TYR 11 1.192 -4.769 -9.125 68 1HB TYR 11 HB2 TYR 11 0.362 -1.974 -8.374 69 2HB TYR 11 HB1 TYR 11 -0.643 -3.332 -7.882 70 HD1 TYR 11 HD1 TYR 11 0.267 -5.087 -6.362 71 HD2 TYR 11 HD2 TYR 11 2.575 -1.641 -7.482 72 HE1 TYR 11 HE1 TYR 11 1.893 -5.580 -4.547 73 HE2 TYR 11 HE2 TYR 11 4.189 -2.131 -5.667 74 HH TYR 11 HH TYR 11 3.620 -4.756 -3.362 75 HA PRO 12 HA PRO 12 -0.764 -5.095 -8.071 76 1HB PRO 12 HB2 PRO 12 -2.794 -6.954 -8.238 77 2HB PRO 12 HB1 PRO 12 -3.062 -5.243 -7.887 78 1HG PRO 12 HG2 PRO 12 -3.753 -6.735 -10.320 79 2HG PRO 12 HG1 PRO 12 -4.249 -5.102 -9.848 80 1HD PRO 12 HD2 PRO 12 -2.131 -5.900 -11.667 81 2HD PRO 12 HD1 PRO 12 -2.760 -4.285 -11.452 82 H LYS 13 HN LYS 13 -0.136 -7.183 -7.136 83 HA LYS 13 HA LYS 13 0.947 -9.082 -9.181 84 1HB LYS 13 HB2 LYS 13 2.184 -9.152 -6.510 85 2HB LYS 13 HB1 LYS 13 2.939 -9.127 -8.102 86 1HG LYS 13 HG2 LYS 13 2.479 -6.693 -8.264 87 2HG LYS 13 HG1 LYS 13 1.797 -6.732 -6.637 88 1HD LYS 13 HD2 LYS 13 3.942 -6.185 -6.046 89 2HD LYS 13 HD1 LYS 13 4.172 -7.931 -6.157 90 1HE LYS 13 HE2 LYS 13 5.179 -7.791 -8.277 91 2HE LYS 13 HE1 LYS 13 4.508 -6.192 -8.592 92 1HZ LYS 13 HZ2 LYS 13 6.579 -6.832 -6.561 93 2HZ LYS 13 HZ1 LYS 13 6.858 -6.072 -8.055 94 3HZ LYS 13 HZ3 LYS 13 5.935 -5.290 -6.866 95 HA PRO 14 HA PRO 14 -1.558 -12.117 -7.188 96 1HB PRO 14 HB2 PRO 14 -0.316 -14.347 -8.205 97 2HB PRO 14 HB1 PRO 14 -1.407 -13.317 -9.147 98 1HG PRO 14 HG2 PRO 14 1.567 -13.502 -9.263 99 2HG PRO 14 HG1 PRO 14 0.423 -13.033 -10.529 100 1HD PRO 14 HD2 PRO 14 2.009 -11.269 -9.029 101 2HD PRO 14 HD1 PRO 14 0.620 -10.814 -9.992 102 H ALA 15 HN ALA 15 1.283 -11.243 -6.042 103 HA ALA 15 HA ALA 15 1.264 -13.294 -3.910 104 1HB ALA 15 HB2 ALA 15 3.477 -12.856 -5.863 105 2HB ALA 15 HB1 ALA 15 3.929 -13.110 -4.177 106 3HB ALA 15 HB3 ALA 15 2.988 -14.333 -5.032 107 H CYS 16 HN CYS 16 1.379 -12.230 -1.977 108 HA CYS 16 HA CYS 16 2.268 -9.401 -2.019 109 1HB CYS 16 HB2 CYS 16 0.192 -10.778 -0.667 110 2HB CYS 16 HB1 CYS 16 1.344 -10.250 0.563 111 H THR 17 HN THR 17 3.420 -12.464 -1.172 112 HA THR 17 HA THR 17 5.575 -12.999 -0.411 113 HB THR 17 HB THR 17 5.810 -10.286 -0.815 114 HG1 THR 17 HG1 THR 17 7.936 -11.690 0.311 115 1HG2 THR 17 HG22 THR 17 6.558 -10.935 2.037 116 2HG2 THR 17 HG21 THR 17 7.142 -9.522 1.158 117 3HG2 THR 17 HG23 THR 17 5.420 -9.706 1.483 118 H LEU 18 HN LEU 18 3.755 -10.883 1.655 119 HA LEU 18 HA LEU 18 2.541 -11.680 3.603 120 1HB LEU 18 HB2 LEU 18 4.815 -13.636 3.957 121 2HB LEU 18 HB1 LEU 18 3.379 -13.517 4.962 122 HG LEU 18 HG LEU 18 3.005 -13.834 2.010 123 1HD1 LEU 18 HD11 LEU 18 4.698 -15.542 2.633 124 2HD1 LEU 18 HD13 LEU 18 3.627 -16.116 3.910 125 3HD1 LEU 18 HD12 LEU 18 3.148 -16.276 2.220 126 1HD2 LEU 18 HD23 LEU 18 1.281 -13.574 4.067 127 2HD2 LEU 18 HD22 LEU 18 0.900 -14.520 2.628 128 3HD2 LEU 18 HD21 LEU 18 1.478 -15.327 4.085 129 H GLU 19 HN GLU 19 5.347 -9.991 3.289 130 HA GLU 19 HA GLU 19 6.370 -9.908 5.950 131 1HB GLU 19 HB2 GLU 19 6.215 -7.662 3.912 132 2HB GLU 19 HB1 GLU 19 7.187 -7.627 5.379 133 1HG GLU 19 HG2 GLU 19 7.619 -9.152 2.860 134 2HG GLU 19 HG1 GLU 19 8.796 -8.377 3.906 135 H TYR 20 HN TYR 20 5.987 -7.142 6.715 136 HA TYR 20 HA TYR 20 3.060 -6.875 6.975 137 1HB TYR 20 HB2 TYR 20 3.892 -8.342 8.873 138 2HB TYR 20 HB1 TYR 20 4.783 -6.936 9.459 139 HD1 TYR 20 HD2 TYR 20 1.413 -7.090 7.830 140 HD2 TYR 20 HD1 TYR 20 3.639 -6.273 11.416 141 HE1 TYR 20 HE2 TYR 20 -0.641 -6.215 8.903 142 HE2 TYR 20 HE1 TYR 20 1.580 -5.403 12.490 143 HH TYR 20 HH TYR 20 -1.561 -5.713 10.977 144 H ARG 21 HN ARG 21 3.500 -4.962 5.715 145 HA ARG 21 HA ARG 21 4.655 -2.732 7.339 146 1HB ARG 21 HB2 ARG 21 4.418 -2.586 4.344 147 2HB ARG 21 HB1 ARG 21 5.543 -1.746 5.412 148 1HG ARG 21 HG2 ARG 21 6.029 -4.508 5.776 149 2HG ARG 21 HG1 ARG 21 5.900 -4.256 4.036 150 1HD ARG 21 HD2 ARG 21 7.521 -2.331 5.668 151 2HD ARG 21 HD1 ARG 21 8.214 -3.898 5.252 152 HE ARG 21 HE ARG 21 7.097 -2.199 3.078 153 1HH1 ARG 21 HH11 ARG 21 8.328 -3.937 1.559 154 2HH1 ARG 21 HH12 ARG 21 10.038 -3.666 1.614 155 1HH2 ARG 21 HH21 ARG 21 9.908 -1.757 4.506 156 2HH2 ARG 21 HH22 ARG 21 10.931 -2.428 3.282 157 HA PRO 22 HA PRO 22 0.154 -2.198 6.887 158 1HB PRO 22 HB2 PRO 22 -0.086 -0.800 9.265 159 2HB PRO 22 HB1 PRO 22 -0.183 -2.575 9.117 160 1HG PRO 22 HG2 PRO 22 2.096 -0.878 10.078 161 2HG PRO 22 HG1 PRO 22 1.621 -2.512 10.578 162 1HD PRO 22 HD2 PRO 22 3.731 -1.969 8.850 163 2HD PRO 22 HD1 PRO 22 2.863 -3.519 8.906 164 H LEU 23 HN LEU 23 0.248 -0.715 5.120 165 HA LEU 23 HA LEU 23 1.051 2.070 5.803 166 1HB LEU 23 HB2 LEU 23 0.150 1.080 3.094 167 2HB LEU 23 HB1 LEU 23 1.188 2.458 3.468 168 HG LEU 23 HG LEU 23 2.174 -0.171 4.417 169 1HD1 LEU 23 HD11 LEU 23 1.451 0.339 1.610 170 2HD1 LEU 23 HD13 LEU 23 3.119 -0.182 1.848 171 3HD1 LEU 23 HD12 LEU 23 1.790 -1.185 2.429 172 1HD2 LEU 23 HD23 LEU 23 3.158 2.455 3.563 173 2HD2 LEU 23 HD22 LEU 23 3.884 1.289 4.669 174 3HD2 LEU 23 HD21 LEU 23 4.117 1.116 2.930 175 H CYS 24 HN CYS 24 -0.534 3.452 6.369 176 HA CYS 24 HA CYS 24 -3.332 2.592 6.029 177 1HB CYS 24 HB2 CYS 24 -1.957 4.764 7.596 178 2HB CYS 24 HB1 CYS 24 -3.706 4.748 7.415 179 H GLY 25 HN GLY 25 -4.386 3.126 4.236 180 1HA GLY 25 HA2 GLY 25 -3.588 4.806 2.194 181 2HA GLY 25 HA1 GLY 25 -5.218 4.483 2.541 182 H SER 26 HN SER 26 -5.058 6.975 1.656 183 HA SER 26 HA SER 26 -4.553 8.794 3.942 184 1HB SER 26 HB2 SER 26 -5.983 10.238 2.053 185 2HB SER 26 HB1 SER 26 -4.228 10.150 2.151 186 HG SER 26 HG SER 26 -5.627 9.430 0.156 187 H ASP 27 HN ASP 27 -6.926 6.621 3.248 188 HA ASP 27 HA ASP 27 -9.120 8.334 4.316 189 1HB ASP 27 HB2 ASP 27 -10.643 6.600 3.471 190 2HB ASP 27 HB1 ASP 27 -9.586 7.168 2.177 191 H ASN 28 HN ASN 28 -6.800 6.237 5.379 192 HA ASN 28 HA ASN 28 -6.545 5.431 7.592 193 1HB ASN 28 HB2 ASN 28 -8.577 6.924 8.143 194 2HB ASN 28 HB1 ASN 28 -9.539 5.461 7.930 195 1HD2 ASN 28 HD22 ASN 28 -8.614 4.108 11.046 196 2HD2 ASN 28 HD21 ASN 28 -9.573 3.970 9.653 197 H LYS 29 HN LYS 29 -6.722 3.819 5.257 198 HA LYS 29 HA LYS 29 -8.142 1.403 6.316 199 1HB LYS 29 HB2 LYS 29 -8.418 2.527 3.829 200 2HB LYS 29 HB1 LYS 29 -7.157 1.328 3.531 201 1HG LYS 29 HG2 LYS 29 -8.973 -0.050 3.258 202 2HG LYS 29 HG1 LYS 29 -8.835 -0.173 5.012 203 1HD LYS 29 HD2 LYS 29 -10.938 0.622 5.152 204 2HD LYS 29 HD1 LYS 29 -10.321 2.167 4.564 205 1HE LYS 29 HE2 LYS 29 -10.545 0.558 2.274 206 2HE LYS 29 HE1 LYS 29 -12.006 0.232 3.205 207 1HZ LYS 29 HZ3 LYS 29 -11.847 2.874 3.442 208 2HZ LYS 29 HZ2 LYS 29 -11.140 2.678 1.910 209 3HZ LYS 29 HZ1 LYS 29 -12.709 2.099 2.205 210 H THR 30 HN THR 30 -6.689 0.112 7.359 211 HA THR 30 HA THR 30 -3.836 0.322 6.833 212 HB THR 30 HB THR 30 -5.177 -1.835 8.467 213 HG1 THR 30 HG1 THR 30 -4.603 -0.092 10.141 214 1HG2 THR 30 HG22 THR 30 -2.452 -0.768 8.079 215 2HG2 THR 30 HG21 THR 30 -2.913 -1.015 9.762 216 3HG2 THR 30 HG23 THR 30 -2.970 -2.363 8.626 217 H TYR 31 HN TYR 31 -2.655 -0.838 5.440 218 HA TYR 31 HA TYR 31 -3.827 -3.348 4.300 219 1HB TYR 31 HB2 TYR 31 -2.175 -1.150 3.069 220 2HB TYR 31 HB1 TYR 31 -2.091 -2.786 2.409 221 HD1 TYR 31 HD1 TYR 31 -4.301 0.113 3.038 222 HD2 TYR 31 HD2 TYR 31 -3.992 -3.802 1.298 223 HE1 TYR 31 HE1 TYR 31 -6.454 0.465 1.858 224 HE2 TYR 31 HE2 TYR 31 -6.142 -3.450 0.120 225 HH TYR 31 HH TYR 31 -8.076 -0.521 0.658 226 H GLY 32 HN GLY 32 -2.727 -5.136 4.946 227 1HA GLY 32 HA2 GLY 32 -0.803 -5.327 6.802 228 2HA GLY 32 HA1 GLY 32 -0.855 -6.492 5.510 229 H ASN 33 HN ASN 33 0.181 -5.259 3.340 230 HA ASN 33 HA ASN 33 2.598 -3.821 4.286 231 1HB ASN 33 HB2 ASN 33 4.073 -5.265 2.890 232 2HB ASN 33 HB1 ASN 33 3.349 -6.094 4.242 233 1HD2 ASN 33 HD22 ASN 33 2.879 -8.365 1.426 234 2HD2 ASN 33 HD21 ASN 33 4.142 -7.816 2.408 235 H LYS 34 HN LYS 34 4.019 -3.680 2.020 236 HA LYS 34 HA LYS 34 2.890 -1.559 0.608 237 1HB LYS 34 HB2 LYS 34 4.804 -1.790 -0.795 238 2HB LYS 34 HB1 LYS 34 5.312 -2.311 0.800 239 1HG LYS 34 HG2 LYS 34 4.789 -4.688 0.113 240 2HG LYS 34 HG1 LYS 34 4.511 -4.083 -1.524 241 1HD LYS 34 HD2 LYS 34 7.054 -3.202 -0.302 242 2HD LYS 34 HD1 LYS 34 6.941 -4.933 -0.628 243 1HE LYS 34 HE2 LYS 34 7.672 -4.242 -2.698 244 2HE LYS 34 HE1 LYS 34 5.936 -4.032 -2.944 245 1HZ LYS 34 HZ3 LYS 34 7.173 -1.773 -1.684 246 2HZ LYS 34 HZ2 LYS 34 7.829 -2.100 -3.217 247 3HZ LYS 34 HZ1 LYS 34 6.159 -1.833 -3.042 248 H CYS 35 HN CYS 35 2.991 -5.016 -0.375 249 HA CYS 35 HA CYS 35 1.806 -4.473 -2.920 250 1HB CYS 35 HB2 CYS 35 1.320 -6.963 -2.860 251 2HB CYS 35 HB1 CYS 35 3.011 -6.515 -2.687 252 H ASN 36 HN ASN 36 0.404 -5.655 0.173 253 HA ASN 36 HA ASN 36 -2.270 -5.878 -0.756 254 1HB ASN 36 HB2 ASN 36 -0.993 -5.429 1.901 255 2HB ASN 36 HB1 ASN 36 -2.717 -5.085 1.766 256 1HD2 ASN 36 HD22 ASN 36 -1.406 -8.924 1.729 257 2HD2 ASN 36 HD21 ASN 36 -0.332 -7.617 1.837 258 H PHE 37 HN PHE 37 -0.425 -3.083 0.366 259 HA PHE 37 HA PHE 37 -2.654 -1.202 0.278 260 1HB PHE 37 HB2 PHE 37 -0.540 -1.018 1.610 261 2HB PHE 37 HB1 PHE 37 0.316 -0.571 0.251 262 HD1 PHE 37 HD1 PHE 37 -2.645 0.536 2.229 263 HD2 PHE 37 HD2 PHE 37 0.347 1.440 -0.686 264 HE1 PHE 37 HE1 PHE 37 -3.377 2.903 2.226 265 HE2 PHE 37 HE2 PHE 37 -0.367 3.803 -0.721 266 HZ PHE 37 HZ PHE 37 -2.228 4.562 0.748 267 H CYS 38 HN CYS 38 -0.249 -2.354 -1.779 268 HA CYS 38 HA CYS 38 -0.526 -0.220 -3.775 269 1HB CYS 38 HB2 CYS 38 1.053 -2.763 -3.593 270 2HB CYS 38 HB1 CYS 38 0.803 -2.040 -5.181 271 H ASN 39 HN ASN 39 -2.034 -3.288 -3.153 272 HA ASN 39 HA ASN 39 -3.085 -3.675 -5.834 273 1HB ASN 39 HB2 ASN 39 -3.759 -4.856 -3.128 274 2HB ASN 39 HB1 ASN 39 -4.682 -5.252 -4.578 275 1HD2 ASN 39 HD22 ASN 39 -1.831 -7.701 -4.174 276 2HD2 ASN 39 HD21 ASN 39 -3.090 -7.212 -3.147 277 H ALA 40 HN ALA 40 -3.921 -1.870 -3.002 278 HA ALA 40 HA ALA 40 -6.682 -1.366 -3.821 279 1HB ALA 40 HB1 ALA 40 -4.895 -0.056 -1.743 280 2HB ALA 40 HB3 ALA 40 -6.599 0.337 -1.972 281 3HB ALA 40 HB2 ALA 40 -6.129 -1.277 -1.440 282 H VAL 41 HN VAL 41 -3.545 0.250 -3.939 283 HA VAL 41 HA VAL 41 -4.427 2.731 -5.069 284 HB VAL 41 HB VAL 41 -1.788 1.293 -5.501 285 1HG1 VAL 41 HG12 VAL 41 -2.857 3.835 -6.377 286 2HG1 VAL 41 HG11 VAL 41 -1.456 4.083 -5.334 287 3HG1 VAL 41 HG13 VAL 41 -1.315 3.082 -6.779 288 1HG2 VAL 41 HG21 VAL 41 -2.673 1.735 -3.070 289 2HG2 VAL 41 HG23 VAL 41 -1.017 2.185 -3.477 290 3HG2 VAL 41 HG22 VAL 41 -2.278 3.417 -3.426 291 H VAL 42 HN VAL 42 -3.565 -0.390 -6.472 292 HA VAL 42 HA VAL 42 -3.712 0.540 -9.224 293 HB VAL 42 HB VAL 42 -3.632 -1.904 -9.767 294 1HG1 VAL 42 HG12 VAL 42 -1.654 -0.299 -8.855 295 2HG1 VAL 42 HG11 VAL 42 -1.574 -1.596 -7.663 296 3HG1 VAL 42 HG13 VAL 42 -1.388 -1.962 -9.378 297 1HG2 VAL 42 HG23 VAL 42 -3.636 -2.177 -6.751 298 2HG2 VAL 42 HG22 VAL 42 -4.908 -2.734 -7.833 299 3HG2 VAL 42 HG21 VAL 42 -3.313 -3.479 -7.885 300 H GLU 43 HN GLU 43 -5.938 -1.157 -7.026 301 HA GLU 43 HA GLU 43 -7.982 -1.275 -9.148 302 1HB GLU 43 HB2 GLU 43 -7.439 -2.946 -7.039 303 2HB GLU 43 HB1 GLU 43 -8.755 -1.983 -6.399 304 1HG GLU 43 HG2 GLU 43 -9.963 -3.620 -7.475 305 2HG GLU 43 HG1 GLU 43 -9.820 -2.432 -8.772 306 H SER 44 HN SER 44 -6.914 1.230 -7.577 307 HA SER 44 HA SER 44 -9.652 2.301 -7.017 308 1HB SER 44 HB2 SER 44 -8.355 1.915 -4.918 309 2HB SER 44 HB1 SER 44 -7.107 3.001 -5.523 310 HG SER 44 HG SER 44 -9.099 3.729 -4.134 311 H ASN 45 HN ASN 45 -7.135 2.468 -9.087 312 HA ASN 45 HA ASN 45 -6.546 4.076 -10.692 313 1HB ASN 45 HB2 ASN 45 -9.130 5.008 -9.662 314 2HB ASN 45 HB1 ASN 45 -8.077 6.326 -10.152 315 1HD2 ASN 45 HD22 ASN 45 -9.296 3.629 -12.998 316 2HD2 ASN 45 HD21 ASN 45 -9.298 3.172 -11.364 317 H GLY 46 HN GLY 46 -5.859 4.112 -7.599 318 1HA GLY 46 HA2 GLY 46 -4.086 5.224 -6.498 319 2HA GLY 46 HA1 GLY 46 -4.002 6.373 -7.829 320 H THR 47 HN THR 47 -7.148 5.849 -6.620 321 HA THR 47 HA THR 47 -7.261 8.578 -5.563 322 HB THR 47 HB THR 47 -9.627 8.179 -5.315 323 HG1 THR 47 HG1 THR 47 -9.463 6.119 -4.370 324 1HG2 THR 47 HG21 THR 47 -8.208 7.452 -7.751 325 2HG2 THR 47 HG23 THR 47 -9.781 6.659 -7.651 326 3HG2 THR 47 HG22 THR 47 -9.672 8.417 -7.555 327 H LEU 48 HN LEU 48 -6.320 5.604 -4.340 328 HA LEU 48 HA LEU 48 -7.366 5.910 -1.637 329 1HB LEU 48 HB2 LEU 48 -7.016 3.664 -2.210 330 2HB LEU 48 HB1 LEU 48 -5.507 4.016 -3.046 331 HG LEU 48 HG LEU 48 -4.357 4.379 -0.950 332 1HD1 LEU 48 HD12 LEU 48 -7.118 4.586 0.049 333 2HD1 LEU 48 HD11 LEU 48 -6.034 3.674 1.097 334 3HD1 LEU 48 HD13 LEU 48 -5.645 5.336 0.657 335 1HD2 LEU 48 HD22 LEU 48 -5.018 1.982 -1.806 336 2HD2 LEU 48 HD21 LEU 48 -4.280 2.167 -0.215 337 3HD2 LEU 48 HD23 LEU 48 -6.026 1.955 -0.359 338 H THR 49 HN THR 49 -4.015 5.480 -2.551 339 HA THR 49 HA THR 49 -2.049 6.548 -1.931 340 HB THR 49 HB THR 49 -2.068 8.791 -2.184 341 HG1 THR 49 HG1 THR 49 -3.637 10.030 -0.783 342 1HG2 THR 49 HG22 THR 49 -4.308 7.910 -3.378 343 2HG2 THR 49 HG21 THR 49 -5.028 9.034 -2.225 344 3HG2 THR 49 HG23 THR 49 -3.833 9.608 -3.387 345 H LEU 50 HN LEU 50 -1.149 7.692 0.231 346 HA LEU 50 HA LEU 50 -2.694 6.571 2.484 347 1HB LEU 50 HB2 LEU 50 -1.114 5.025 2.724 348 2HB LEU 50 HB1 LEU 50 -0.211 5.705 1.383 349 HG LEU 50 HG LEU 50 -0.032 6.962 4.105 350 1HD1 LEU 50 HD12 LEU 50 0.484 4.292 3.578 351 2HD1 LEU 50 HD11 LEU 50 2.062 5.073 3.467 352 3HD1 LEU 50 HD13 LEU 50 1.102 5.230 4.939 353 1HD2 LEU 50 HD22 LEU 50 0.970 7.736 1.723 354 2HD2 LEU 50 HD21 LEU 50 1.852 7.983 3.229 355 3HD2 LEU 50 HD23 LEU 50 2.238 6.606 2.197 356 H SER 51 HN SER 51 -1.957 7.471 4.614 357 HA SER 51 HA SER 51 -1.214 10.338 4.271 358 1HB SER 51 HB2 SER 51 -3.486 9.115 5.567 359 2HB SER 51 HB1 SER 51 -2.498 9.892 6.757 360 HG SER 51 HG SER 51 -3.330 11.680 6.076 361 H HIS 52 HN HIS 52 -0.589 7.320 5.887 362 HA HIS 52 HA HIS 52 1.911 8.387 6.940 363 1HB HIS 52 HB2 HIS 52 1.443 7.967 9.298 364 2HB HIS 52 HB1 HIS 52 0.285 9.134 8.662 365 HD1 HIS 52 HD1 HIS 52 0.269 6.423 10.834 366 HD2 HIS 52 HD2 HIS 52 -2.102 7.328 7.517 367 HE1 HIS 52 HE1 HIS 52 -1.862 5.080 11.081 368 H PHE 53 HN PHE 53 3.395 6.748 7.218 369 HA PHE 53 HA PHE 53 2.628 4.076 6.334 370 1HB PHE 53 HB2 PHE 53 5.234 5.256 7.325 371 2HB PHE 53 HB1 PHE 53 5.058 3.568 6.854 372 HD1 PHE 53 HD2 PHE 53 4.358 7.020 5.575 373 HD2 PHE 53 HD1 PHE 53 5.403 2.965 4.624 374 HE1 PHE 53 HE2 PHE 53 4.657 7.655 3.199 375 HE2 PHE 53 HE1 PHE 53 5.704 3.600 2.246 376 HZ PHE 53 HZ PHE 53 5.329 5.945 1.532 377 H GLY 54 HN GLY 54 1.667 2.703 7.738 378 1HA GLY 54 HA2 GLY 54 2.538 1.426 9.891 379 2HA GLY 54 HA1 GLY 54 2.167 2.972 10.611 380 H LYS 55 HN LYS 55 0.686 1.281 11.729 381 HA LYS 55 HA LYS 55 -1.775 0.671 10.267 382 1HB LYS 55 HB2 LYS 55 -2.189 0.425 13.097 383 2HB LYS 55 HB1 LYS 55 -2.049 -0.857 11.901 384 1HG LYS 55 HG2 LYS 55 0.425 -0.763 12.118 385 2HG LYS 55 HG1 LYS 55 0.246 0.462 13.375 386 1HD LYS 55 HD2 LYS 55 -0.692 -1.044 14.896 387 2HD LYS 55 HD1 LYS 55 -1.212 -2.154 13.628 388 1HE LYS 55 HE2 LYS 55 1.442 -2.240 13.197 389 2HE LYS 55 HE1 LYS 55 1.454 -1.871 14.921 390 1HZ LYS 55 HZ2 LYS 55 -0.228 -4.028 13.801 391 2HZ LYS 55 HZ1 LYS 55 1.385 -4.302 14.261 392 3HZ LYS 55 HZ3 LYS 55 0.251 -3.791 15.414 393 H CYS 56 HN CYS 56 -3.799 1.609 10.708 394 HA CYS 56 HA CYS 56 -3.612 4.455 11.318 395 1HB CYS 56 HB2 CYS 56 -6.274 3.210 10.879 396 2HB CYS 56 HB1 CYS 56 -5.589 4.678 10.190 No H/Q in entry = 396 Start of MODEL 2 Raw file had 401 H/Q atoms Start of MODEL 2 1 1H LEU 1 HT1 LEU 1 14.064 5.758 8.934 2 2H LEU 1 HT3 LEU 1 14.367 6.975 10.076 3 3H LEU 1 HT2 LEU 1 12.781 6.416 9.832 4 HA LEU 1 HA LEU 1 12.753 8.379 8.662 5 1HB LEU 1 HB2 LEU 1 14.730 8.934 7.118 6 2HB LEU 1 HB1 LEU 1 15.029 9.055 8.852 7 HG LEU 1 HG LEU 1 15.760 6.544 8.624 8 1HD1 LEU 1 HD12 LEU 1 15.533 7.501 5.818 9 2HD1 LEU 1 HD11 LEU 1 16.980 6.576 6.215 10 3HD1 LEU 1 HD13 LEU 1 15.385 5.867 6.465 11 1HD2 LEU 1 HD22 LEU 1 17.226 8.497 9.192 12 2HD2 LEU 1 HD21 LEU 1 18.055 7.270 8.233 13 3HD2 LEU 1 HD23 LEU 1 17.487 8.754 7.466 14 H ALA 2 HN ALA 2 12.384 8.731 6.278 15 HA ALA 2 HA ALA 2 12.778 6.812 4.269 16 1HB ALA 2 HB2 ALA 2 11.054 5.782 6.221 17 2HB ALA 2 HB1 ALA 2 9.986 6.300 4.917 18 3HB ALA 2 HB3 ALA 2 11.284 5.151 4.591 19 H ALA 3 HN ALA 3 10.359 6.898 2.866 20 HA ALA 3 HA ALA 3 9.788 9.829 2.714 21 1HB ALA 3 HB2 ALA 3 11.329 8.931 0.885 22 2HB ALA 3 HB1 ALA 3 9.947 7.997 0.312 23 3HB ALA 3 HB3 ALA 3 9.876 9.759 0.326 24 H VAL 4 HN VAL 4 7.644 10.366 2.041 25 HA VAL 4 HA VAL 4 5.648 8.349 2.746 26 HB VAL 4 HB VAL 4 5.291 10.674 3.412 27 1HG1 VAL 4 HG13 VAL 4 6.226 11.170 0.750 28 2HG1 VAL 4 HG12 VAL 4 4.616 11.872 0.911 29 3HG1 VAL 4 HG11 VAL 4 5.897 12.342 2.028 30 1HG2 VAL 4 HG21 VAL 4 3.349 9.160 2.697 31 2HG2 VAL 4 HG23 VAL 4 3.018 10.893 2.702 32 3HG2 VAL 4 HG22 VAL 4 3.338 10.061 1.181 33 H SER 5 HN SER 5 5.906 6.773 1.060 34 HA SER 5 HA SER 5 4.190 6.964 -1.141 35 1HB SER 5 HB2 SER 5 5.375 8.564 -2.325 36 2HB SER 5 HB1 SER 5 6.923 8.070 -1.646 37 HG SER 5 HG SER 5 6.642 7.460 -3.862 38 H VAL 6 HN VAL 6 3.815 4.820 -1.404 39 HA VAL 6 HA VAL 6 5.901 2.868 -0.759 40 HB VAL 6 HB VAL 6 3.228 2.769 -0.457 41 1HG1 VAL 6 HG11 VAL 6 3.273 2.669 -3.153 42 2HG1 VAL 6 HG13 VAL 6 3.415 0.947 -2.798 43 3HG1 VAL 6 HG12 VAL 6 2.037 1.864 -2.188 44 1HG2 VAL 6 HG21 VAL 6 5.413 0.901 -0.442 45 2HG2 VAL 6 HG23 VAL 6 3.941 0.875 0.527 46 3HG2 VAL 6 HG22 VAL 6 3.971 0.088 -1.050 47 H ASP 7 HN ASP 7 5.530 0.869 -2.595 48 HA ASP 7 HA ASP 7 6.466 2.140 -5.139 49 1HB ASP 7 HB2 ASP 7 8.096 0.665 -3.793 50 2HB ASP 7 HB1 ASP 7 7.071 -0.693 -4.267 51 H CYS 8 HN CYS 8 4.928 1.973 -6.718 52 HA CYS 8 HA CYS 8 3.177 -0.437 -6.641 53 1HB CYS 8 HB2 CYS 8 2.537 2.436 -7.154 54 2HB CYS 8 HB1 CYS 8 1.604 1.198 -7.987 55 H SER 9 HN SER 9 5.632 -0.428 -8.040 56 HA SER 9 HA SER 9 4.918 0.030 -10.865 57 1HB SER 9 HB2 SER 9 7.421 -0.407 -9.349 58 2HB SER 9 HB1 SER 9 7.382 -1.114 -10.962 59 HG SER 9 HG SER 9 7.797 0.843 -11.598 60 H GLU 10 HN GLU 10 4.226 -2.320 -8.755 61 HA GLU 10 HA GLU 10 4.037 -4.341 -10.907 62 1HB GLU 10 HB2 GLU 10 5.231 -5.136 -8.258 63 2HB GLU 10 HB1 GLU 10 5.209 -6.052 -9.763 64 1HG GLU 10 HG2 GLU 10 7.417 -5.223 -9.637 65 2HG GLU 10 HG1 GLU 10 6.610 -4.111 -10.739 66 H TYR 11 HN TYR 11 1.797 -3.202 -10.047 67 HA TYR 11 HA TYR 11 0.526 -5.313 -8.510 68 1HB TYR 11 HB2 TYR 11 0.404 -2.432 -7.622 69 2HB TYR 11 HB1 TYR 11 -0.472 -3.777 -6.889 70 HD1 TYR 11 HD1 TYR 11 0.797 -5.631 -5.748 71 HD2 TYR 11 HD2 TYR 11 2.745 -2.116 -7.238 72 HE1 TYR 11 HE1 TYR 11 2.811 -6.181 -4.411 73 HE2 TYR 11 HE2 TYR 11 4.761 -2.658 -5.897 74 HH TYR 11 HH TYR 11 5.624 -4.005 -4.343 75 HA PRO 12 HA PRO 12 -1.507 -5.486 -7.629 76 1HB PRO 12 HB2 PRO 12 -3.239 -7.395 -8.610 77 2HB PRO 12 HB1 PRO 12 -3.776 -5.862 -7.901 78 1HG PRO 12 HG2 PRO 12 -3.573 -6.627 -10.802 79 2HG PRO 12 HG1 PRO 12 -4.764 -5.587 -9.998 80 1HD PRO 12 HD2 PRO 12 -2.615 -4.591 -11.447 81 2HD PRO 12 HD1 PRO 12 -3.446 -3.736 -10.189 82 H LYS 13 HN LYS 13 -0.264 -7.224 -7.112 83 HA LYS 13 HA LYS 13 1.123 -8.667 -9.315 84 1HB LYS 13 HB2 LYS 13 1.924 -7.573 -6.801 85 2HB LYS 13 HB1 LYS 13 2.117 -9.321 -6.708 86 1HG LYS 13 HG2 LYS 13 3.358 -9.216 -8.905 87 2HG LYS 13 HG1 LYS 13 3.299 -7.459 -8.781 88 1HD LYS 13 HD2 LYS 13 5.094 -7.483 -7.431 89 2HD LYS 13 HD1 LYS 13 4.217 -8.490 -6.278 90 1HE LYS 13 HE2 LYS 13 5.092 -10.467 -7.127 91 2HE LYS 13 HE1 LYS 13 5.369 -9.779 -8.727 92 1HZ LYS 13 HZ3 LYS 13 6.991 -8.262 -7.321 93 2HZ LYS 13 HZ2 LYS 13 7.024 -9.641 -6.329 94 3HZ LYS 13 HZ1 LYS 13 7.482 -9.753 -7.961 95 HA PRO 14 HA PRO 14 -1.158 -12.314 -8.282 96 1HB PRO 14 HB2 PRO 14 0.478 -14.132 -9.532 97 2HB PRO 14 HB1 PRO 14 -0.645 -13.067 -10.395 98 1HG PRO 14 HG2 PRO 14 2.322 -12.879 -10.170 99 2HG PRO 14 HG1 PRO 14 1.256 -12.293 -11.457 100 1HD PRO 14 HD2 PRO 14 2.429 -10.710 -9.455 101 2HD PRO 14 HD1 PRO 14 1.097 -10.222 -10.482 102 H ALA 15 HN ALA 15 1.397 -11.348 -6.662 103 HA ALA 15 HA ALA 15 1.325 -13.488 -4.719 104 1HB ALA 15 HB1 ALA 15 3.534 -13.373 -6.717 105 2HB ALA 15 HB3 ALA 15 3.994 -13.671 -5.040 106 3HB ALA 15 HB2 ALA 15 2.872 -14.762 -5.855 107 H CYS 16 HN CYS 16 1.246 -12.154 -2.950 108 HA CYS 16 HA CYS 16 2.829 -9.653 -2.964 109 1HB CYS 16 HB2 CYS 16 0.879 -10.673 -0.871 110 2HB CYS 16 HB1 CYS 16 1.556 -9.052 -0.980 111 H THR 17 HN THR 17 4.592 -9.306 -1.659 112 HA THR 17 HA THR 17 6.091 -11.482 -0.644 113 HB THR 17 HB THR 17 7.149 -9.553 0.815 114 HG1 THR 17 HG1 THR 17 6.015 -7.806 0.667 115 1HG2 THR 17 HG21 THR 17 7.230 -10.117 -2.091 116 2HG2 THR 17 HG23 THR 17 7.943 -8.583 -1.592 117 3HG2 THR 17 HG22 THR 17 8.540 -10.096 -0.910 118 H LEU 18 HN LEU 18 6.751 -10.958 2.009 119 HA LEU 18 HA LEU 18 4.121 -11.374 3.367 120 1HB LEU 18 HB2 LEU 18 5.296 -12.878 4.937 121 2HB LEU 18 HB1 LEU 18 5.469 -13.447 3.276 122 HG LEU 18 HG LEU 18 7.565 -11.559 4.139 123 1HD1 LEU 18 HD11 LEU 18 6.993 -14.091 5.621 124 2HD1 LEU 18 HD13 LEU 18 8.677 -13.723 5.248 125 3HD1 LEU 18 HD12 LEU 18 7.718 -12.590 6.200 126 1HD2 LEU 18 HD22 LEU 18 7.230 -13.237 2.055 127 2HD2 LEU 18 HD21 LEU 18 8.826 -12.779 2.651 128 3HD2 LEU 18 HD23 LEU 18 8.107 -14.313 3.141 129 H GLU 19 HN GLU 19 7.016 -9.526 3.257 130 HA GLU 19 HA GLU 19 7.475 -8.720 5.874 131 1HB GLU 19 HB2 GLU 19 7.342 -7.004 3.379 132 2HB GLU 19 HB1 GLU 19 7.993 -6.444 4.920 133 1HG GLU 19 HG2 GLU 19 9.948 -7.494 4.552 134 2HG GLU 19 HG1 GLU 19 9.122 -9.018 4.220 135 H TYR 20 HN TYR 20 6.173 -7.890 7.432 136 HA TYR 20 HA TYR 20 3.437 -7.102 6.743 137 1HB TYR 20 HB2 TYR 20 3.956 -8.428 8.792 138 2HB TYR 20 HB1 TYR 20 4.838 -7.041 9.432 139 HD1 TYR 20 HD2 TYR 20 1.659 -7.110 7.468 140 HD2 TYR 20 HD1 TYR 20 3.530 -6.286 11.247 141 HE1 TYR 20 HE2 TYR 20 -0.467 -6.147 8.310 142 HE2 TYR 20 HE1 TYR 20 1.405 -5.322 12.089 143 HH TYR 20 HH TYR 20 -1.561 -5.736 10.487 144 H ARG 21 HN ARG 21 3.555 -5.135 5.637 145 HA ARG 21 HA ARG 21 4.635 -2.834 7.219 146 1HB ARG 21 HB2 ARG 21 4.288 -2.720 4.234 147 2HB ARG 21 HB1 ARG 21 5.389 -1.800 5.261 148 1HG ARG 21 HG2 ARG 21 6.205 -4.380 5.733 149 2HG ARG 21 HG1 ARG 21 5.749 -4.448 4.030 150 1HD ARG 21 HD2 ARG 21 7.852 -3.631 3.697 151 2HD ARG 21 HD1 ARG 21 7.097 -2.086 4.086 152 HE ARG 21 HE ARG 21 8.424 -3.742 6.194 153 1HH1 ARG 21 HH21 ARG 21 6.882 -0.895 6.050 154 2HH1 ARG 21 HH22 ARG 21 8.228 0.119 6.453 155 1HH2 ARG 21 HH11 ARG 21 10.583 -2.396 6.052 156 2HH2 ARG 21 HH12 ARG 21 10.325 -0.730 6.453 157 HA PRO 22 HA PRO 22 0.132 -2.331 6.932 158 1HB PRO 22 HB2 PRO 22 -0.026 -0.874 9.272 159 2HB PRO 22 HB1 PRO 22 -0.093 -2.650 9.188 160 1HG PRO 22 HG2 PRO 22 2.184 -0.883 10.010 161 2HG PRO 22 HG1 PRO 22 1.774 -2.517 10.562 162 1HD PRO 22 HD2 PRO 22 3.789 -1.935 8.721 163 2HD PRO 22 HD1 PRO 22 3.002 -3.520 8.888 164 H LEU 23 HN LEU 23 0.021 -0.876 5.190 165 HA LEU 23 HA LEU 23 0.990 1.900 5.657 166 1HB LEU 23 HB2 LEU 23 -0.179 0.745 3.115 167 2HB LEU 23 HB1 LEU 23 0.840 2.176 3.284 168 HG LEU 23 HG LEU 23 2.002 -0.333 4.339 169 1HD1 LEU 23 HD12 LEU 23 1.399 0.099 1.411 170 2HD1 LEU 23 HD11 LEU 23 2.696 -0.959 1.966 171 3HD1 LEU 23 HD13 LEU 23 1.024 -1.313 2.399 172 1HD2 LEU 23 HD22 LEU 23 2.981 2.109 3.944 173 2HD2 LEU 23 HD21 LEU 23 3.992 0.681 3.720 174 3HD2 LEU 23 HD23 LEU 23 3.271 1.479 2.322 175 H CYS 24 HN CYS 24 -0.480 3.405 6.308 176 HA CYS 24 HA CYS 24 -3.326 2.717 6.310 177 1HB CYS 24 HB2 CYS 24 -2.769 3.922 8.233 178 2HB CYS 24 HB1 CYS 24 -1.658 4.955 7.374 179 H GLY 25 HN GLY 25 -4.839 3.448 4.892 180 1HA GLY 25 HA2 GLY 25 -4.142 4.572 2.361 181 2HA GLY 25 HA1 GLY 25 -5.692 4.503 3.022 182 H SER 26 HN SER 26 -5.438 6.860 1.788 183 HA SER 26 HA SER 26 -4.270 8.777 3.733 184 1HB SER 26 HB2 SER 26 -3.853 9.324 1.440 185 2HB SER 26 HB1 SER 26 -5.547 9.125 1.013 186 HG SER 26 HG SER 26 -4.273 11.293 1.943 187 H ASP 27 HN ASP 27 -7.232 7.250 3.295 188 HA ASP 27 HA ASP 27 -8.801 9.532 4.356 189 1HB ASP 27 HB2 ASP 27 -10.741 8.084 4.064 190 2HB ASP 27 HB1 ASP 27 -9.771 8.027 2.592 191 H ASN 28 HN ASN 28 -7.612 6.344 5.244 192 HA ASN 28 HA ASN 28 -6.864 6.459 7.771 193 1HB ASN 28 HB2 ASN 28 -8.896 6.168 9.254 194 2HB ASN 28 HB1 ASN 28 -8.720 7.785 8.576 195 1HD2 ASN 28 HD22 ASN 28 -12.058 7.513 7.453 196 2HD2 ASN 28 HD21 ASN 28 -10.936 8.371 8.395 197 H LYS 29 HN LYS 29 -6.938 4.625 5.599 198 HA LYS 29 HA LYS 29 -8.305 2.256 6.792 199 1HB LYS 29 HB2 LYS 29 -8.267 3.148 4.182 200 2HB LYS 29 HB1 LYS 29 -7.010 1.910 4.174 201 1HG LYS 29 HG2 LYS 29 -8.660 0.380 4.016 202 2HG LYS 29 HG1 LYS 29 -9.081 0.787 5.680 203 1HD LYS 29 HD2 LYS 29 -11.097 1.353 4.787 204 2HD LYS 29 HD1 LYS 29 -10.269 2.841 4.328 205 1HE LYS 29 HE2 LYS 29 -9.549 1.176 2.278 206 2HE LYS 29 HE1 LYS 29 -11.178 0.603 2.638 207 1HZ LYS 29 HZ1 LYS 29 -11.182 3.401 2.709 208 2HZ LYS 29 HZ3 LYS 29 -10.429 2.918 1.267 209 3HZ LYS 29 HZ2 LYS 29 -11.997 2.373 1.629 210 H THR 30 HN THR 30 -6.810 0.188 5.902 211 HA THR 30 HA THR 30 -3.957 0.680 6.411 212 HB THR 30 HB THR 30 -5.728 -0.802 8.369 213 HG1 THR 30 HG1 THR 30 -4.298 0.472 9.781 214 1HG2 THR 30 HG22 THR 30 -2.805 -1.190 7.752 215 2HG2 THR 30 HG21 THR 30 -3.405 -1.427 9.394 216 3HG2 THR 30 HG23 THR 30 -4.040 -2.408 8.072 217 H TYR 31 HN TYR 31 -2.752 -0.874 5.380 218 HA TYR 31 HA TYR 31 -4.168 -3.329 4.433 219 1HB TYR 31 HB2 TYR 31 -2.382 -1.420 2.934 220 2HB TYR 31 HB1 TYR 31 -2.584 -3.087 2.396 221 HD1 TYR 31 HD1 TYR 31 -4.596 -0.111 3.475 222 HD2 TYR 31 HD2 TYR 31 -4.433 -3.631 1.030 223 HE1 TYR 31 HE1 TYR 31 -6.777 0.490 2.460 224 HE2 TYR 31 HE2 TYR 31 -6.606 -3.030 0.008 225 HH TYR 31 HH TYR 31 -7.871 -0.492 -0.255 226 H GLY 32 HN GLY 32 -2.969 -5.238 4.650 227 1HA GLY 32 HA2 GLY 32 -1.101 -5.404 6.672 228 2HA GLY 32 HA1 GLY 32 -1.195 -6.607 5.413 229 H ASN 33 HN ASN 33 -0.242 -5.332 3.186 230 HA ASN 33 HA ASN 33 2.252 -3.987 4.033 231 1HB ASN 33 HB2 ASN 33 3.662 -5.447 2.631 232 2HB ASN 33 HB1 ASN 33 2.913 -6.306 3.951 233 1HD2 ASN 33 HD22 ASN 33 2.448 -8.420 0.974 234 2HD2 ASN 33 HD21 ASN 33 3.735 -7.902 1.947 235 H LYS 34 HN LYS 34 3.571 -3.887 1.689 236 HA LYS 34 HA LYS 34 2.278 -1.765 0.340 237 1HB LYS 34 HB2 LYS 34 4.229 -1.792 -1.025 238 2HB LYS 34 HB1 LYS 34 4.757 -2.293 0.571 239 1HG LYS 34 HG2 LYS 34 4.339 -4.706 -0.240 240 2HG LYS 34 HG1 LYS 34 4.281 -4.014 -1.864 241 1HD LYS 34 HD2 LYS 34 6.531 -2.962 -1.409 242 2HD LYS 34 HD1 LYS 34 6.596 -3.907 0.081 243 1HE LYS 34 HE2 LYS 34 5.916 -5.845 -1.692 244 2HE LYS 34 HE1 LYS 34 6.876 -4.796 -2.733 245 1HZ LYS 34 HZ3 LYS 34 7.837 -5.598 -0.056 246 2HZ LYS 34 HZ2 LYS 34 8.083 -6.593 -1.410 247 3HZ LYS 34 HZ1 LYS 34 8.736 -5.024 -1.375 248 H CYS 35 HN CYS 35 2.206 -5.227 -0.247 249 HA CYS 35 HA CYS 35 1.379 -4.969 -3.024 250 1HB CYS 35 HB2 CYS 35 2.457 -7.024 -2.139 251 2HB CYS 35 HB1 CYS 35 1.037 -7.306 -1.131 252 H ASN 36 HN ASN 36 -0.316 -5.473 0.066 253 HA ASN 36 HA ASN 36 -2.919 -5.603 -1.238 254 1HB ASN 36 HB2 ASN 36 -1.998 -5.428 1.633 255 2HB ASN 36 HB1 ASN 36 -3.704 -5.298 1.213 256 1HD2 ASN 36 HD22 ASN 36 -1.815 -8.905 0.844 257 2HD2 ASN 36 HD21 ASN 36 -0.909 -7.496 1.110 258 H PHE 37 HN PHE 37 -0.921 -3.115 0.241 259 HA PHE 37 HA PHE 37 -3.025 -1.080 0.263 260 1HB PHE 37 HB2 PHE 37 -0.890 -1.142 1.680 261 2HB PHE 37 HB1 PHE 37 -0.057 -0.523 0.354 262 HD1 PHE 37 HD1 PHE 37 -3.026 0.323 2.453 263 HD2 PHE 37 HD2 PHE 37 -0.022 1.559 -0.319 264 HE1 PHE 37 HE1 PHE 37 -3.799 2.674 2.700 265 HE2 PHE 37 HE2 PHE 37 -0.748 3.900 -0.110 266 HZ PHE 37 HZ PHE 37 -2.637 4.481 1.395 267 H CYS 38 HN CYS 38 -0.471 -2.113 -1.776 268 HA CYS 38 HA CYS 38 -0.658 0.224 -3.527 269 1HB CYS 38 HB2 CYS 38 1.484 -0.895 -3.427 270 2HB CYS 38 HB1 CYS 38 0.763 -2.428 -3.929 271 H ASN 39 HN ASN 39 -1.553 -3.233 -3.952 272 HA ASN 39 HA ASN 39 -2.706 -2.926 -6.512 273 1HB ASN 39 HB2 ASN 39 -3.887 -4.663 -4.312 274 2HB ASN 39 HB1 ASN 39 -3.998 -4.920 -6.053 275 1HD2 ASN 39 HD22 ASN 39 -1.312 -7.199 -5.222 276 2HD2 ASN 39 HD21 ASN 39 -3.006 -7.118 -5.278 277 H ALA 40 HN ALA 40 -4.137 -2.391 -3.292 278 HA ALA 40 HA ALA 40 -6.744 -1.662 -4.203 279 1HB ALA 40 HB1 ALA 40 -5.328 -1.706 -1.728 280 2HB ALA 40 HB3 ALA 40 -5.998 -0.086 -1.916 281 3HB ALA 40 HB2 ALA 40 -7.061 -1.492 -1.974 282 H VAL 41 HN VAL 41 -3.721 0.117 -3.898 283 HA VAL 41 HA VAL 41 -4.807 2.745 -4.383 284 HB VAL 41 HB VAL 41 -2.050 1.550 -4.732 285 1HG1 VAL 41 HG11 VAL 41 -3.148 4.098 -5.684 286 2HG1 VAL 41 HG13 VAL 41 -1.731 4.296 -4.652 287 3HG1 VAL 41 HG12 VAL 41 -1.633 3.299 -6.104 288 1HG2 VAL 41 HG21 VAL 41 -3.321 2.110 -2.439 289 2HG2 VAL 41 HG23 VAL 41 -1.589 2.386 -2.633 290 3HG2 VAL 41 HG22 VAL 41 -2.721 3.728 -2.803 291 H VAL 42 HN VAL 42 -3.533 0.208 -6.493 292 HA VAL 42 HA VAL 42 -3.827 1.922 -8.846 293 HB VAL 42 HB VAL 42 -1.924 0.653 -9.128 294 1HG1 VAL 42 HG13 VAL 42 -3.331 -1.416 -7.508 295 2HG1 VAL 42 HG12 VAL 42 -1.992 -1.901 -8.548 296 3HG1 VAL 42 HG11 VAL 42 -1.733 -0.702 -7.282 297 1HG2 VAL 42 HG22 VAL 42 -3.396 0.207 -11.038 298 2HG2 VAL 42 HG21 VAL 42 -2.360 -1.180 -10.696 299 3HG2 VAL 42 HG23 VAL 42 -4.052 -1.200 -10.200 300 H GLU 43 HN GLU 43 -5.816 -0.252 -7.123 301 HA GLU 43 HA GLU 43 -7.437 -0.917 -9.486 302 1HB GLU 43 HB2 GLU 43 -8.786 -2.133 -7.729 303 2HB GLU 43 HB1 GLU 43 -7.192 -2.772 -7.947 304 1HG GLU 43 HG2 GLU 43 -6.840 -2.460 -5.785 305 2HG GLU 43 HG1 GLU 43 -7.068 -0.725 -6.003 306 H SER 44 HN SER 44 -7.242 1.231 -6.789 307 HA SER 44 HA SER 44 -10.070 2.083 -7.059 308 1HB SER 44 HB2 SER 44 -9.809 3.113 -4.980 309 2HB SER 44 HB1 SER 44 -8.651 1.794 -4.843 310 HG SER 44 HG SER 44 -7.022 3.238 -5.451 311 H ASN 45 HN ASN 45 -7.678 2.624 -9.011 312 HA ASN 45 HA ASN 45 -7.143 4.388 -10.464 313 1HB ASN 45 HB2 ASN 45 -9.744 5.192 -9.293 314 2HB ASN 45 HB1 ASN 45 -8.759 6.513 -9.902 315 1HD2 ASN 45 HD22 ASN 45 -8.667 4.853 -13.235 316 2HD2 ASN 45 HD21 ASN 45 -7.498 5.319 -12.099 317 H GLY 46 HN GLY 46 -6.367 4.181 -7.447 318 1HA GLY 46 HA2 GLY 46 -4.730 5.301 -6.187 319 2HA GLY 46 HA1 GLY 46 -4.633 6.522 -7.450 320 H THR 47 HN THR 47 -7.736 5.716 -6.130 321 HA THR 47 HA THR 47 -8.041 8.452 -5.101 322 HB THR 47 HB THR 47 -10.359 7.803 -4.666 323 HG1 THR 47 HG1 THR 47 -10.313 5.313 -5.657 324 1HG2 THR 47 HG21 THR 47 -9.055 7.585 -7.215 325 2HG2 THR 47 HG23 THR 47 -10.386 6.430 -7.153 326 3HG2 THR 47 HG22 THR 47 -10.691 8.142 -6.860 327 H LEU 48 HN LEU 48 -7.064 5.408 -3.925 328 HA LEU 48 HA LEU 48 -7.867 5.802 -1.155 329 1HB LEU 48 HB2 LEU 48 -7.699 3.542 -1.762 330 2HB LEU 48 HB1 LEU 48 -6.231 3.809 -2.695 331 HG LEU 48 HG LEU 48 -4.906 4.044 -0.705 332 1HD1 LEU 48 HD11 LEU 48 -7.572 4.402 0.557 333 2HD1 LEU 48 HD13 LEU 48 -6.353 3.559 1.512 334 3HD1 LEU 48 HD12 LEU 48 -6.039 5.192 0.924 335 1HD2 LEU 48 HD23 LEU 48 -6.860 1.752 -0.694 336 2HD2 LEU 48 HD22 LEU 48 -5.168 1.753 -1.189 337 3HD2 LEU 48 HD21 LEU 48 -5.587 1.858 0.521 338 H THR 49 HN THR 49 -4.614 5.174 -2.304 339 HA THR 49 HA THR 49 -2.566 6.177 -1.846 340 HB THR 49 HB THR 49 -2.499 8.481 -1.865 341 HG1 THR 49 HG1 THR 49 -4.549 9.557 -0.921 342 1HG2 THR 49 HG23 THR 49 -4.142 7.531 -3.625 343 2HG2 THR 49 HG22 THR 49 -5.400 8.260 -2.626 344 3HG2 THR 49 HG21 THR 49 -4.146 9.272 -3.343 345 H LEU 50 HN LEU 50 -1.406 7.230 0.187 346 HA LEU 50 HA LEU 50 -2.774 6.114 2.569 347 1HB LEU 50 HB2 LEU 50 -1.029 4.720 2.688 348 2HB LEU 50 HB1 LEU 50 -0.281 5.494 1.305 349 HG LEU 50 HG LEU 50 0.058 7.037 3.773 350 1HD1 LEU 50 HD12 LEU 50 0.510 4.127 3.672 351 2HD1 LEU 50 HD11 LEU 50 1.837 5.093 4.318 352 3HD1 LEU 50 HD13 LEU 50 0.240 5.179 5.061 353 1HD2 LEU 50 HD21 LEU 50 1.283 7.104 1.463 354 2HD2 LEU 50 HD23 LEU 50 2.253 7.251 2.929 355 3HD2 LEU 50 HD22 LEU 50 2.168 5.708 2.079 356 H SER 51 HN SER 51 -1.962 7.100 4.644 357 HA SER 51 HA SER 51 -1.593 10.022 4.246 358 1HB SER 51 HB2 SER 51 -3.490 8.492 5.914 359 2HB SER 51 HB1 SER 51 -2.508 9.581 6.814 360 HG SER 51 HG SER 51 -3.784 11.078 6.125 361 H HIS 52 HN HIS 52 -0.657 7.133 5.994 362 HA HIS 52 HA HIS 52 1.953 8.266 6.627 363 1HB HIS 52 HB2 HIS 52 1.764 8.101 9.042 364 2HB HIS 52 HB1 HIS 52 0.461 9.142 8.464 365 HD1 HIS 52 HD1 HIS 52 0.846 6.670 10.861 366 HD2 HIS 52 HD2 HIS 52 -1.870 7.054 7.711 367 HE1 HIS 52 HE1 HIS 52 -1.126 5.181 11.418 368 H PHE 53 HN PHE 53 3.430 6.572 6.776 369 HA PHE 53 HA PHE 53 2.506 3.903 6.175 370 1HB PHE 53 HB2 PHE 53 5.197 5.039 6.945 371 2HB PHE 53 HB1 PHE 53 4.946 3.312 6.691 372 HD1 PHE 53 HD2 PHE 53 4.168 6.587 5.026 373 HD2 PHE 53 HD1 PHE 53 5.252 2.458 4.544 374 HE1 PHE 53 HE2 PHE 53 4.336 6.919 2.575 375 HE2 PHE 53 HE1 PHE 53 5.420 2.789 2.091 376 HZ PHE 53 HZ PHE 53 4.962 5.020 1.107 377 H GLY 54 HN GLY 54 1.516 2.662 7.656 378 1HA GLY 54 HA2 GLY 54 2.467 1.522 9.918 379 2HA GLY 54 HA1 GLY 54 1.931 3.088 10.502 380 H LYS 55 HN LYS 55 0.498 1.365 11.662 381 HA LYS 55 HA LYS 55 -1.823 0.548 10.047 382 1HB LYS 55 HB2 LYS 55 -2.575 -0.009 12.603 383 2HB LYS 55 HB1 LYS 55 -1.726 -1.150 11.574 384 1HG LYS 55 HG2 LYS 55 -0.387 0.772 13.528 385 2HG LYS 55 HG1 LYS 55 -0.733 -0.896 13.841 386 1HD LYS 55 HD2 LYS 55 0.616 -0.778 11.335 387 2HD LYS 55 HD1 LYS 55 1.553 0.109 12.536 388 1HE LYS 55 HE2 LYS 55 0.704 -2.163 13.904 389 2HE LYS 55 HE1 LYS 55 1.110 -2.763 12.297 390 1HZ LYS 55 HZ1 LYS 55 3.056 -0.907 13.120 391 2HZ LYS 55 HZ3 LYS 55 2.856 -2.065 14.343 392 3HZ LYS 55 HZ2 LYS 55 3.246 -2.557 12.765 393 H CYS 56 HN CYS 56 -2.939 2.403 9.513 394 HA CYS 56 HA CYS 56 -3.276 4.765 10.887 395 1HB CYS 56 HB2 CYS 56 -4.601 3.479 8.760 396 2HB CYS 56 HB1 CYS 56 -5.867 3.940 9.898 No H/Q in entry = 396 Start of MODEL 3 Raw file had 401 H/Q atoms Start of MODEL 3 1 1H LEU 1 HT3 LEU 1 8.860 6.152 5.595 2 2H LEU 1 HT2 LEU 1 9.195 4.616 6.240 3 3H LEU 1 HT1 LEU 1 8.678 5.875 7.259 4 HA LEU 1 HA LEU 1 10.746 6.544 7.592 5 1HB LEU 1 HB2 LEU 1 10.941 3.920 6.481 6 2HB LEU 1 HB1 LEU 1 12.272 4.879 5.833 7 HG LEU 1 HG LEU 1 12.174 5.613 8.519 8 1HD1 LEU 1 HD13 LEU 1 10.660 3.397 8.511 9 2HD1 LEU 1 HD12 LEU 1 12.246 2.630 8.577 10 3HD1 LEU 1 HD11 LEU 1 11.764 3.767 9.836 11 1HD2 LEU 1 HD23 LEU 1 13.886 3.860 6.799 12 2HD2 LEU 1 HD22 LEU 1 14.296 5.365 7.623 13 3HD2 LEU 1 HD21 LEU 1 14.186 3.860 8.536 14 H ALA 2 HN ALA 2 10.769 8.596 6.641 15 HA ALA 2 HA ALA 2 11.666 10.203 5.164 16 1HB ALA 2 HB1 ALA 2 13.389 8.235 4.789 17 2HB ALA 2 HB3 ALA 2 12.534 8.056 3.257 18 3HB ALA 2 HB2 ALA 2 13.324 9.581 3.652 19 H ALA 3 HN ALA 3 10.404 11.338 3.766 20 HA ALA 3 HA ALA 3 8.843 11.788 2.068 21 1HB ALA 3 HB1 ALA 3 10.160 9.340 1.254 22 2HB ALA 3 HB3 ALA 3 8.460 9.306 0.790 23 3HB ALA 3 HB2 ALA 3 9.494 10.628 0.249 24 H VAL 4 HN VAL 4 6.658 10.585 1.161 25 HA VAL 4 HA VAL 4 5.383 8.991 3.290 26 HB VAL 4 HB VAL 4 4.950 11.174 4.174 27 1HG1 VAL 4 HG12 VAL 4 5.005 11.900 1.376 28 2HG1 VAL 4 HG11 VAL 4 3.545 12.531 2.136 29 3HG1 VAL 4 HG13 VAL 4 5.129 12.943 2.792 30 1HG2 VAL 4 HG22 VAL 4 2.886 9.515 3.154 31 2HG2 VAL 4 HG21 VAL 4 2.779 10.657 4.494 32 3HG2 VAL 4 HG23 VAL 4 2.388 11.180 2.855 33 H SER 5 HN SER 5 5.609 7.671 1.182 34 HA SER 5 HA SER 5 3.082 7.258 0.013 35 1HB SER 5 HB2 SER 5 3.539 8.177 -2.305 36 2HB SER 5 HB1 SER 5 3.246 9.401 -1.072 37 HG SER 5 HG SER 5 5.589 9.465 -0.843 38 H VAL 6 HN VAL 6 3.133 5.363 -1.204 39 HA VAL 6 HA VAL 6 5.856 4.229 -1.695 40 HB VAL 6 HB VAL 6 3.299 2.640 -1.422 41 1HG1 VAL 6 HG11 VAL 6 5.432 1.672 -2.451 42 2HG1 VAL 6 HG13 VAL 6 6.163 1.845 -0.856 43 3HG1 VAL 6 HG12 VAL 6 4.768 0.788 -1.078 44 1HG2 VAL 6 HG22 VAL 6 4.782 4.087 0.620 45 2HG2 VAL 6 HG21 VAL 6 3.265 3.203 0.765 46 3HG2 VAL 6 HG23 VAL 6 4.801 2.351 0.930 47 H ASP 7 HN ASP 7 6.106 2.946 -3.660 48 HA ASP 7 HA ASP 7 4.432 3.997 -5.870 49 1HB ASP 7 HB2 ASP 7 6.919 4.079 -6.047 50 2HB ASP 7 HB1 ASP 7 6.956 2.317 -5.969 51 H CYS 8 HN CYS 8 3.082 2.682 -7.084 52 HA CYS 8 HA CYS 8 3.215 -0.253 -6.697 53 1HB CYS 8 HB2 CYS 8 0.595 1.206 -6.334 54 2HB CYS 8 HB1 CYS 8 0.968 -0.475 -5.951 55 H SER 9 HN SER 9 3.944 0.944 -9.019 56 HA SER 9 HA SER 9 1.593 1.092 -10.804 57 1HB SER 9 HB2 SER 9 4.120 2.295 -10.808 58 2HB SER 9 HB1 SER 9 4.187 1.130 -12.125 59 HG SER 9 HG SER 9 2.402 2.079 -13.035 60 H GLU 10 HN GLU 10 2.678 -1.474 -9.462 61 HA GLU 10 HA GLU 10 2.728 -3.064 -11.989 62 1HB GLU 10 HB2 GLU 10 4.440 -3.626 -9.551 63 2HB GLU 10 HB1 GLU 10 4.435 -4.535 -11.062 64 1HG GLU 10 HG2 GLU 10 6.167 -3.155 -11.605 65 2HG GLU 10 HG1 GLU 10 4.878 -2.014 -11.995 66 H TYR 11 HN TYR 11 0.744 -2.408 -9.701 67 HA TYR 11 HA TYR 11 0.214 -5.154 -8.755 68 1HB TYR 11 HB2 TYR 11 -0.665 -2.399 -7.883 69 2HB TYR 11 HB1 TYR 11 -1.472 -3.843 -7.284 70 HD1 TYR 11 HD2 TYR 11 1.751 -2.035 -7.446 71 HD2 TYR 11 HD1 TYR 11 -0.374 -5.344 -5.724 72 HE1 TYR 11 HE2 TYR 11 3.602 -2.379 -5.834 73 HE2 TYR 11 HE1 TYR 11 1.482 -5.694 -4.109 74 HH TYR 11 HH TYR 11 3.485 -5.029 -3.446 75 HA PRO 12 HA PRO 12 -1.812 -5.583 -7.579 76 1HB PRO 12 HB2 PRO 12 -3.241 -7.898 -7.985 77 2HB PRO 12 HB1 PRO 12 -3.989 -6.348 -7.563 78 1HG PRO 12 HG2 PRO 12 -3.916 -7.739 -10.205 79 2HG PRO 12 HG1 PRO 12 -5.123 -6.612 -9.563 80 1HD PRO 12 HD2 PRO 12 -3.091 -5.962 -11.410 81 2HD PRO 12 HD1 PRO 12 -4.073 -4.816 -10.519 82 H LYS 13 HN LYS 13 -0.989 -7.774 -6.793 83 HA LYS 13 HA LYS 13 0.931 -8.925 -8.785 84 1HB LYS 13 HB2 LYS 13 1.371 -7.688 -6.250 85 2HB LYS 13 HB1 LYS 13 1.738 -9.401 -6.080 86 1HG LYS 13 HG2 LYS 13 3.049 -9.097 -8.318 87 2HG LYS 13 HG1 LYS 13 2.989 -7.379 -7.925 88 1HD LYS 13 HD2 LYS 13 4.851 -7.781 -6.698 89 2HD LYS 13 HD1 LYS 13 3.747 -8.499 -5.525 90 1HE LYS 13 HE2 LYS 13 4.397 -10.624 -6.021 91 2HE LYS 13 HE1 LYS 13 4.528 -10.284 -7.746 92 1HZ LYS 13 HZ1 LYS 13 6.589 -9.025 -7.221 93 2HZ LYS 13 HZ3 LYS 13 6.489 -9.602 -5.629 94 3HZ LYS 13 HZ2 LYS 13 6.698 -10.692 -6.915 95 HA PRO 14 HA PRO 14 -1.032 -12.774 -7.841 96 1HB PRO 14 HB2 PRO 14 0.924 -14.441 -8.818 97 2HB PRO 14 HB1 PRO 14 -0.205 -13.543 -9.847 98 1HG PRO 14 HG2 PRO 14 2.680 -13.013 -9.316 99 2HG PRO 14 HG1 PRO 14 1.705 -12.594 -10.733 100 1HD PRO 14 HD2 PRO 14 2.473 -10.821 -8.695 101 2HD PRO 14 HD1 PRO 14 1.217 -10.522 -9.877 102 H ALA 15 HN ALA 15 1.217 -11.472 -6.012 103 HA ALA 15 HA ALA 15 1.103 -13.441 -3.931 104 1HB ALA 15 HB1 ALA 15 3.218 -13.764 -5.850 105 2HB ALA 15 HB3 ALA 15 3.922 -13.261 -4.314 106 3HB ALA 15 HB2 ALA 15 2.913 -14.706 -4.391 107 H CYS 16 HN CYS 16 0.809 -11.940 -2.329 108 HA CYS 16 HA CYS 16 2.107 -9.327 -2.463 109 1HB CYS 16 HB2 CYS 16 0.338 -10.657 -0.395 110 2HB CYS 16 HB1 CYS 16 1.044 -9.063 -0.153 111 H THR 17 HN THR 17 4.025 -8.787 -1.549 112 HA THR 17 HA THR 17 5.938 -10.561 -0.641 113 HB THR 17 HB THR 17 6.931 -8.637 0.632 114 HG1 THR 17 HG1 THR 17 4.993 -7.716 1.340 115 1HG2 THR 17 HG21 THR 17 7.156 -8.935 -1.871 116 2HG2 THR 17 HG23 THR 17 5.824 -7.793 -2.056 117 3HG2 THR 17 HG22 THR 17 7.334 -7.273 -1.309 118 H LEU 18 HN LEU 18 6.695 -11.063 1.591 119 HA LEU 18 HA LEU 18 4.365 -11.613 3.320 120 1HB LEU 18 HB2 LEU 18 7.280 -12.431 3.594 121 2HB LEU 18 HB1 LEU 18 5.963 -12.993 4.624 122 HG LEU 18 HG LEU 18 5.084 -13.428 1.985 123 1HD1 LEU 18 HD11 LEU 18 8.008 -13.642 2.249 124 2HD1 LEU 18 HD13 LEU 18 7.240 -15.106 1.634 125 3HD1 LEU 18 HD12 LEU 18 7.013 -13.572 0.795 126 1HD2 LEU 18 HD21 LEU 18 6.052 -15.102 4.283 127 2HD2 LEU 18 HD23 LEU 18 4.433 -14.986 3.594 128 3HD2 LEU 18 HD22 LEU 18 5.689 -15.886 2.744 129 H GLU 19 HN GLU 19 7.215 -9.569 3.223 130 HA GLU 19 HA GLU 19 7.571 -8.808 5.868 131 1HB GLU 19 HB2 GLU 19 7.482 -7.069 3.387 132 2HB GLU 19 HB1 GLU 19 8.021 -6.481 4.960 133 1HG GLU 19 HG2 GLU 19 10.045 -7.415 4.676 134 2HG GLU 19 HG1 GLU 19 9.315 -8.989 4.357 135 H TYR 20 HN TYR 20 6.185 -8.061 7.403 136 HA TYR 20 HA TYR 20 3.472 -7.285 6.618 137 1HB TYR 20 HB2 TYR 20 3.947 -8.676 8.653 138 2HB TYR 20 HB1 TYR 20 4.718 -7.266 9.381 139 HD1 TYR 20 HD2 TYR 20 1.696 -7.354 7.191 140 HD2 TYR 20 HD1 TYR 20 3.233 -6.705 11.152 141 HE1 TYR 20 HE2 TYR 20 -0.518 -6.512 7.912 142 HE2 TYR 20 HE1 TYR 20 1.012 -5.867 11.873 143 HH TYR 20 HH TYR 20 -1.013 -5.167 11.148 144 H ARG 21 HN ARG 21 3.896 -5.317 5.470 145 HA ARG 21 HA ARG 21 4.817 -3.047 7.189 146 1HB ARG 21 HB2 ARG 21 4.559 -2.984 4.176 147 2HB ARG 21 HB1 ARG 21 5.506 -1.917 5.215 148 1HG ARG 21 HG2 ARG 21 6.505 -4.430 5.825 149 2HG ARG 21 HG1 ARG 21 6.217 -4.527 4.088 150 1HD ARG 21 HD2 ARG 21 8.212 -3.475 3.872 151 2HD ARG 21 HD1 ARG 21 7.346 -2.020 4.371 152 HE ARG 21 HE ARG 21 8.670 -3.785 6.388 153 1HH1 ARG 21 HH11 ARG 21 7.054 -0.969 6.355 154 2HH1 ARG 21 HH12 ARG 21 8.348 0.045 6.897 155 1HH2 ARG 21 HH21 ARG 21 10.787 -2.383 6.461 156 2HH2 ARG 21 HH22 ARG 21 10.462 -0.756 6.961 157 HA PRO 22 HA PRO 22 0.282 -2.611 6.800 158 1HB PRO 22 HB2 PRO 22 0.046 -1.343 9.250 159 2HB PRO 22 HB1 PRO 22 -0.032 -3.110 9.019 160 1HG PRO 22 HG2 PRO 22 2.232 -1.430 10.041 161 2HG PRO 22 HG1 PRO 22 1.789 -3.092 10.466 162 1HD PRO 22 HD2 PRO 22 3.875 -2.436 8.749 163 2HD PRO 22 HD1 PRO 22 3.028 -3.997 8.738 164 H LEU 23 HN LEU 23 0.041 -0.964 5.261 165 HA LEU 23 HA LEU 23 1.053 1.722 6.091 166 1HB LEU 23 HB2 LEU 23 -0.022 1.107 3.359 167 2HB LEU 23 HB1 LEU 23 1.203 2.283 3.834 168 HG LEU 23 HG LEU 23 1.735 -0.641 4.259 169 1HD1 LEU 23 HD13 LEU 23 1.569 0.824 1.684 170 2HD1 LEU 23 HD12 LEU 23 2.930 -0.274 1.914 171 3HD1 LEU 23 HD11 LEU 23 1.277 -0.878 2.035 172 1HD2 LEU 23 HD23 LEU 23 3.290 1.907 3.941 173 2HD2 LEU 23 HD22 LEU 23 3.452 0.649 5.168 174 3HD2 LEU 23 HD21 LEU 23 4.056 0.372 3.534 175 H CYS 24 HN CYS 24 -0.437 3.130 6.854 176 HA CYS 24 HA CYS 24 -3.291 2.491 6.692 177 1HB CYS 24 HB2 CYS 24 -2.685 3.626 8.700 178 2HB CYS 24 HB1 CYS 24 -1.664 4.754 7.838 179 H GLY 25 HN GLY 25 -4.441 2.989 4.838 180 1HA GLY 25 HA2 GLY 25 -3.310 4.534 2.760 181 2HA GLY 25 HA1 GLY 25 -5.011 4.199 2.885 182 H SER 26 HN SER 26 -5.336 6.497 2.174 183 HA SER 26 HA SER 26 -4.632 8.510 4.242 184 1HB SER 26 HB2 SER 26 -5.910 10.032 2.567 185 2HB SER 26 HB1 SER 26 -4.352 9.390 2.058 186 HG SER 26 HG SER 26 -5.868 9.045 0.439 187 H ASP 27 HN ASP 27 -7.161 6.364 3.520 188 HA ASP 27 HA ASP 27 -9.178 8.071 4.897 189 1HB ASP 27 HB2 ASP 27 -10.849 6.573 4.002 190 2HB ASP 27 HB1 ASP 27 -9.752 6.995 2.685 191 H ASN 28 HN ASN 28 -6.870 6.440 6.111 192 HA ASN 28 HA ASN 28 -6.614 5.308 8.157 193 1HB ASN 28 HB2 ASN 28 -9.632 5.287 8.371 194 2HB ASN 28 HB1 ASN 28 -8.453 5.209 9.678 195 1HD2 ASN 28 HD22 ASN 28 -8.377 8.705 10.021 196 2HD2 ASN 28 HD21 ASN 28 -8.142 7.178 10.724 197 H LYS 29 HN LYS 29 -7.094 3.965 5.516 198 HA LYS 29 HA LYS 29 -8.365 1.427 6.415 199 1HB LYS 29 HB2 LYS 29 -8.608 2.768 4.045 200 2HB LYS 29 HB1 LYS 29 -7.334 1.612 3.653 201 1HG LYS 29 HG2 LYS 29 -9.714 0.602 5.148 202 2HG LYS 29 HG1 LYS 29 -9.911 0.961 3.434 203 1HD LYS 29 HD2 LYS 29 -8.843 -0.939 2.875 204 2HD LYS 29 HD1 LYS 29 -7.436 -0.454 3.826 205 1HE LYS 29 HE2 LYS 29 -8.040 -2.374 4.971 206 2HE LYS 29 HE1 LYS 29 -8.992 -1.181 5.856 207 1HZ LYS 29 HZ1 LYS 29 -10.284 -2.209 3.494 208 2HZ LYS 29 HZ3 LYS 29 -9.994 -3.387 4.679 209 3HZ LYS 29 HZ2 LYS 29 -10.896 -2.000 5.065 210 H THR 30 HN THR 30 -6.717 0.519 7.689 211 HA THR 30 HA THR 30 -3.948 0.507 6.997 212 HB THR 30 HB THR 30 -5.592 -1.328 8.755 213 HG1 THR 30 HG1 THR 30 -4.525 -0.140 10.365 214 1HG2 THR 30 HG21 THR 30 -2.726 -1.440 7.930 215 2HG2 THR 30 HG23 THR 30 -3.101 -1.766 9.622 216 3HG2 THR 30 HG22 THR 30 -3.825 -2.754 8.353 217 H TYR 31 HN TYR 31 -2.784 -0.784 5.666 218 HA TYR 31 HA TYR 31 -4.213 -3.023 4.286 219 1HB TYR 31 HB2 TYR 31 -2.001 -1.167 3.387 220 2HB TYR 31 HB1 TYR 31 -2.401 -2.642 2.514 221 HD1 TYR 31 HD1 TYR 31 -3.757 0.605 3.713 222 HD2 TYR 31 HD2 TYR 31 -4.355 -2.778 1.135 223 HE1 TYR 31 HE1 TYR 31 -5.657 1.770 2.626 224 HE2 TYR 31 HE2 TYR 31 -6.253 -1.609 0.046 225 HH TYR 31 HH TYR 31 -6.772 1.502 0.105 226 H GLY 32 HN GLY 32 -3.452 -5.024 4.737 227 1HA GLY 32 HA2 GLY 32 -1.830 -5.797 6.735 228 2HA GLY 32 HA1 GLY 32 -1.844 -6.714 5.238 229 H ASN 33 HN ASN 33 -0.447 -5.466 3.453 230 HA ASN 33 HA ASN 33 1.966 -4.323 4.721 231 1HB ASN 33 HB2 ASN 33 3.487 -5.780 3.474 232 2HB ASN 33 HB1 ASN 33 2.456 -6.715 4.523 233 1HD2 ASN 33 HD22 ASN 33 2.294 -8.563 1.392 234 2HD2 ASN 33 HD21 ASN 33 3.344 -8.335 2.703 235 H LYS 34 HN LYS 34 3.539 -4.297 2.411 236 HA LYS 34 HA LYS 34 2.536 -1.971 1.129 237 1HB LYS 34 HB2 LYS 34 4.560 -2.063 -0.079 238 2HB LYS 34 HB1 LYS 34 4.949 -2.817 1.453 239 1HG LYS 34 HG2 LYS 34 4.619 -5.045 0.458 240 2HG LYS 34 HG1 LYS 34 4.202 -4.298 -1.086 241 1HD LYS 34 HD2 LYS 34 6.738 -3.313 0.005 242 2HD LYS 34 HD1 LYS 34 6.753 -5.048 -0.317 243 1HE LYS 34 HE2 LYS 34 7.281 -4.344 -2.433 244 2HE LYS 34 HE1 LYS 34 5.530 -4.189 -2.567 245 1HZ LYS 34 HZ1 LYS 34 6.677 -1.889 -1.357 246 2HZ LYS 34 HZ3 LYS 34 7.390 -2.188 -2.867 247 3HZ LYS 34 HZ2 LYS 34 5.705 -2.002 -2.746 248 H CYS 35 HN CYS 35 2.386 -5.406 0.223 249 HA CYS 35 HA CYS 35 1.545 -4.863 -2.480 250 1HB CYS 35 HB2 CYS 35 2.495 -7.025 -2.014 251 2HB CYS 35 HB1 CYS 35 1.318 -7.324 -0.737 252 H ASN 36 HN ASN 36 -0.072 -5.070 0.599 253 HA ASN 36 HA ASN 36 -2.743 -5.314 -0.579 254 1HB ASN 36 HB2 ASN 36 -1.650 -4.908 2.187 255 2HB ASN 36 HB1 ASN 36 -3.348 -4.559 1.876 256 1HD2 ASN 36 HD22 ASN 36 -2.039 -8.452 1.609 257 2HD2 ASN 36 HD21 ASN 36 -0.913 -7.192 1.500 258 H PHE 37 HN PHE 37 -0.758 -2.726 0.855 259 HA PHE 37 HA PHE 37 -2.695 -0.615 0.563 260 1HB PHE 37 HB2 PHE 37 -0.534 -0.440 1.861 261 2HB PHE 37 HB1 PHE 37 0.312 -0.349 0.431 262 HD1 PHE 37 HD1 PHE 37 -2.865 1.263 1.520 263 HD2 PHE 37 HD2 PHE 37 1.034 1.638 -0.169 264 HE1 PHE 37 HE1 PHE 37 -3.304 3.663 1.086 265 HE2 PHE 37 HE2 PHE 37 0.622 4.037 -0.625 266 HZ PHE 37 HZ PHE 37 -1.556 5.065 0.008 267 H CYS 38 HN CYS 38 -0.212 -1.950 -1.392 268 HA CYS 38 HA CYS 38 -0.357 0.015 -3.510 269 1HB CYS 38 HB2 CYS 38 0.898 -2.706 -3.236 270 2HB CYS 38 HB1 CYS 38 0.790 -1.947 -4.819 271 H ASN 39 HN ASN 39 -1.737 -3.259 -3.121 272 HA ASN 39 HA ASN 39 -2.960 -3.488 -5.643 273 1HB ASN 39 HB2 ASN 39 -3.766 -4.420 -2.889 274 2HB ASN 39 HB1 ASN 39 -4.847 -4.675 -4.259 275 1HD2 ASN 39 HD22 ASN 39 -2.395 -7.565 -3.882 276 2HD2 ASN 39 HD21 ASN 39 -3.408 -6.791 -2.761 277 H ALA 40 HN ALA 40 -4.223 -1.979 -2.676 278 HA ALA 40 HA ALA 40 -6.654 -0.976 -3.733 279 1HB ALA 40 HB3 ALA 40 -5.080 -0.668 -1.349 280 2HB ALA 40 HB2 ALA 40 -5.639 0.917 -1.879 281 3HB ALA 40 HB1 ALA 40 -6.804 -0.370 -1.573 282 H VAL 41 HN VAL 41 -3.359 0.296 -3.894 283 HA VAL 41 HA VAL 41 -4.093 2.905 -4.895 284 HB VAL 41 HB VAL 41 -1.513 1.328 -5.093 285 1HG1 VAL 41 HG12 VAL 41 -2.261 4.114 -5.961 286 2HG1 VAL 41 HG11 VAL 41 -0.607 3.738 -5.476 287 3HG1 VAL 41 HG13 VAL 41 -1.340 2.894 -6.840 288 1HG2 VAL 41 HG21 VAL 41 -2.786 2.996 -3.045 289 2HG2 VAL 41 HG23 VAL 41 -1.430 1.879 -2.897 290 3HG2 VAL 41 HG22 VAL 41 -1.154 3.531 -3.449 291 H VAL 42 HN VAL 42 -3.278 -0.173 -6.452 292 HA VAL 42 HA VAL 42 -3.437 1.035 -9.110 293 HB VAL 42 HB VAL 42 -1.718 -0.630 -8.648 294 1HG1 VAL 42 HG11 VAL 42 -4.070 -2.170 -7.657 295 2HG1 VAL 42 HG13 VAL 42 -2.778 -3.075 -8.443 296 3HG1 VAL 42 HG12 VAL 42 -2.428 -2.093 -7.022 297 1HG2 VAL 42 HG23 VAL 42 -3.558 -0.685 -10.764 298 2HG2 VAL 42 HG22 VAL 42 -1.923 -1.347 -10.755 299 3HG2 VAL 42 HG21 VAL 42 -3.292 -2.371 -10.320 300 H GLU 43 HN GLU 43 -5.662 -0.384 -6.920 301 HA GLU 43 HA GLU 43 -7.415 -1.387 -9.059 302 1HB GLU 43 HB2 GLU 43 -8.894 -1.866 -7.043 303 2HB GLU 43 HB1 GLU 43 -7.431 -2.793 -7.112 304 1HG GLU 43 HG2 GLU 43 -6.819 -1.967 -5.155 305 2HG GLU 43 HG1 GLU 43 -6.972 -0.318 -5.760 306 H SER 44 HN SER 44 -6.785 1.464 -7.306 307 HA SER 44 HA SER 44 -9.535 2.508 -7.827 308 1HB SER 44 HB2 SER 44 -9.274 3.895 -6.008 309 2HB SER 44 HB1 SER 44 -8.169 2.615 -5.518 310 HG SER 44 HG SER 44 -6.517 3.888 -5.905 311 H ASN 45 HN ASN 45 -7.118 2.233 -9.737 312 HA ASN 45 HA ASN 45 -6.408 3.513 -11.585 313 1HB ASN 45 HB2 ASN 45 -8.789 4.812 -10.715 314 2HB ASN 45 HB1 ASN 45 -7.576 6.062 -10.962 315 1HD2 ASN 45 HD22 ASN 45 -9.272 4.342 -14.164 316 2HD2 ASN 45 HD21 ASN 45 -9.845 4.117 -12.582 317 H GLY 46 HN GLY 46 -5.509 3.742 -8.562 318 1HA GLY 46 HA2 GLY 46 -3.599 4.654 -7.571 319 2HA GLY 46 HA1 GLY 46 -3.218 5.443 -9.094 320 H THR 47 HN THR 47 -6.375 5.939 -7.770 321 HA THR 47 HA THR 47 -5.731 8.787 -7.339 322 HB THR 47 HB THR 47 -7.839 7.928 -8.529 323 HG1 THR 47 HG1 THR 47 -8.245 9.922 -8.062 324 1HG2 THR 47 HG21 THR 47 -8.310 6.153 -6.824 325 2HG2 THR 47 HG23 THR 47 -8.710 7.426 -5.670 326 3HG2 THR 47 HG22 THR 47 -9.687 7.215 -7.124 327 H LEU 48 HN LEU 48 -5.719 5.960 -5.522 328 HA LEU 48 HA LEU 48 -6.674 7.094 -3.020 329 1HB LEU 48 HB2 LEU 48 -7.048 4.793 -3.135 330 2HB LEU 48 HB1 LEU 48 -5.522 4.482 -3.953 331 HG LEU 48 HG LEU 48 -4.465 5.296 -1.672 332 1HD1 LEU 48 HD12 LEU 48 -6.992 5.802 -1.006 333 2HD1 LEU 48 HD11 LEU 48 -6.928 4.111 -0.510 334 3HD1 LEU 48 HD13 LEU 48 -5.802 5.278 0.185 335 1HD2 LEU 48 HD23 LEU 48 -4.890 2.861 -2.816 336 2HD2 LEU 48 HD22 LEU 48 -4.045 3.093 -1.285 337 3HD2 LEU 48 HD21 LEU 48 -5.758 2.669 -1.293 338 H THR 49 HN THR 49 -5.429 8.086 -1.523 339 HA THR 49 HA THR 49 -2.461 8.010 -1.898 340 HB THR 49 HB THR 49 -2.312 10.264 -1.370 341 HG1 THR 49 HG1 THR 49 -3.136 10.638 0.516 342 1HG2 THR 49 HG22 THR 49 -3.835 10.027 -3.352 343 2HG2 THR 49 HG21 THR 49 -5.208 10.178 -2.256 344 3HG2 THR 49 HG23 THR 49 -4.081 11.522 -2.449 345 H LEU 50 HN LEU 50 -1.360 8.289 0.411 346 HA LEU 50 HA LEU 50 -3.050 6.695 2.242 347 1HB LEU 50 HB2 LEU 50 -1.277 5.356 2.592 348 2HB LEU 50 HB1 LEU 50 -0.581 6.127 1.184 349 HG LEU 50 HG LEU 50 -0.058 7.678 3.604 350 1HD1 LEU 50 HD12 LEU 50 0.745 4.775 3.435 351 2HD1 LEU 50 HD11 LEU 50 1.531 5.947 4.495 352 3HD1 LEU 50 HD13 LEU 50 -0.172 5.553 4.726 353 1HD2 LEU 50 HD23 LEU 50 1.487 6.389 1.359 354 2HD2 LEU 50 HD22 LEU 50 1.274 8.107 1.697 355 3HD2 LEU 50 HD21 LEU 50 2.321 7.130 2.725 356 H SER 51 HN SER 51 -1.883 7.051 4.682 357 HA SER 51 HA SER 51 -1.987 10.000 5.079 358 1HB SER 51 HB2 SER 51 -3.754 7.980 6.157 359 2HB SER 51 HB1 SER 51 -2.847 8.692 7.428 360 HG SER 51 HG SER 51 -4.403 10.024 5.495 361 H HIS 52 HN HIS 52 -0.607 6.889 6.020 362 HA HIS 52 HA HIS 52 1.859 8.066 6.827 363 1HB HIS 52 HB2 HIS 52 1.767 8.019 9.214 364 2HB HIS 52 HB1 HIS 52 0.334 8.899 8.687 365 HD1 HIS 52 HD1 HIS 52 1.272 6.288 10.924 366 HD2 HIS 52 HD2 HIS 52 -1.977 6.865 8.374 367 HE1 HIS 52 HE1 HIS 52 -0.564 4.741 11.737 368 H PHE 53 HN PHE 53 3.379 6.491 6.911 369 HA PHE 53 HA PHE 53 2.769 3.786 6.283 370 1HB PHE 53 HB2 PHE 53 5.225 5.129 7.418 371 2HB PHE 53 HB1 PHE 53 5.178 3.393 7.117 372 HD1 PHE 53 HD2 PHE 53 4.855 6.733 5.521 373 HD2 PHE 53 HD1 PHE 53 5.326 2.509 4.906 374 HE1 PHE 53 HE2 PHE 53 5.346 7.136 3.126 375 HE2 PHE 53 HE1 PHE 53 5.821 2.912 2.510 376 HZ PHE 53 HZ PHE 53 5.835 5.230 1.622 377 H GLY 54 HN GLY 54 1.958 2.223 7.591 378 1HA GLY 54 HA2 GLY 54 2.576 1.023 9.781 379 2HA GLY 54 HA1 GLY 54 2.162 2.546 10.519 380 H LYS 55 HN LYS 55 0.650 0.776 11.492 381 HA LYS 55 HA LYS 55 -1.780 0.384 9.865 382 1HB LYS 55 HB2 LYS 55 -2.420 -0.478 12.420 383 2HB LYS 55 HB1 LYS 55 -1.834 -1.507 11.117 384 1HG LYS 55 HG2 LYS 55 0.443 -1.304 11.885 385 2HG LYS 55 HG1 LYS 55 -0.007 -0.058 13.052 386 1HD LYS 55 HD2 LYS 55 -0.238 -1.735 14.548 387 2HD LYS 55 HD1 LYS 55 -1.705 -2.170 13.672 388 1HE LYS 55 HE2 LYS 55 -0.474 -4.175 13.667 389 2HE LYS 55 HE1 LYS 55 -0.101 -3.475 12.092 390 1HZ LYS 55 HZ2 LYS 55 1.579 -2.904 14.451 391 2HZ LYS 55 HZ1 LYS 55 1.825 -4.305 13.524 392 3HZ LYS 55 HZ3 LYS 55 1.978 -2.778 12.804 393 H CYS 56 HN CYS 56 -3.172 2.061 9.767 394 HA CYS 56 HA CYS 56 -3.142 4.362 11.364 395 1HB CYS 56 HB2 CYS 56 -4.852 3.240 9.355 396 2HB CYS 56 HB1 CYS 56 -5.857 3.869 10.661 No H/Q in entry = 396 Start of MODEL 4 Raw file had 401 H/Q atoms Start of MODEL 4 1 1H LEU 1 HT3 LEU 1 16.180 13.158 0.993 2 2H LEU 1 HT2 LEU 1 16.483 14.326 -0.203 3 3H LEU 1 HT1 LEU 1 15.675 14.760 1.227 4 HA LEU 1 HA LEU 1 14.037 14.603 -0.461 5 1HB LEU 1 HB2 LEU 1 15.787 12.538 -1.399 6 2HB LEU 1 HB1 LEU 1 14.185 11.840 -1.162 7 HG LEU 1 HG LEU 1 14.096 14.490 -2.409 8 1HD1 LEU 1 HD11 LEU 1 15.784 12.305 -3.570 9 2HD1 LEU 1 HD13 LEU 1 14.796 13.276 -4.661 10 3HD1 LEU 1 HD12 LEU 1 16.010 14.052 -3.644 11 1HD2 LEU 1 HD22 LEU 1 12.959 11.737 -2.866 12 2HD2 LEU 1 HD21 LEU 1 12.109 13.229 -2.468 13 3HD2 LEU 1 HD23 LEU 1 12.765 12.993 -4.088 14 H ALA 2 HN ALA 2 12.340 12.395 -0.520 15 HA ALA 2 HA ALA 2 12.109 10.873 1.843 16 1HB ALA 2 HB3 ALA 2 11.368 13.702 2.147 17 2HB ALA 2 HB2 ALA 2 10.094 12.584 2.636 18 3HB ALA 2 HB1 ALA 2 11.688 12.486 3.384 19 H ALA 3 HN ALA 3 9.484 12.974 0.737 20 HA ALA 3 HA ALA 3 7.604 12.495 -0.596 21 1HB ALA 3 HB3 ALA 3 9.674 10.827 -1.659 22 2HB ALA 3 HB2 ALA 3 8.187 9.883 -1.583 23 3HB ALA 3 HB1 ALA 3 8.218 11.408 -2.467 24 H VAL 4 HN VAL 4 5.653 11.339 -0.248 25 HA VAL 4 HA VAL 4 5.809 9.161 1.793 26 HB VAL 4 HB VAL 4 3.525 10.135 2.565 27 1HG1 VAL 4 HG12 VAL 4 6.284 10.890 3.184 28 2HG1 VAL 4 HG11 VAL 4 5.126 12.147 3.617 29 3HG1 VAL 4 HG13 VAL 4 4.952 10.521 4.278 30 1HG2 VAL 4 HG21 VAL 4 3.970 11.839 0.441 31 2HG2 VAL 4 HG23 VAL 4 2.858 12.156 1.773 32 3HG2 VAL 4 HG22 VAL 4 4.495 12.808 1.818 33 H SER 5 HN SER 5 5.705 7.883 -0.309 34 HA SER 5 HA SER 5 2.958 7.042 -0.761 35 1HB SER 5 HB2 SER 5 3.194 7.451 -3.307 36 2HB SER 5 HB1 SER 5 2.774 8.829 -2.294 37 HG SER 5 HG SER 5 5.064 8.291 -3.729 38 H VAL 6 HN VAL 6 2.938 4.929 -1.474 39 HA VAL 6 HA VAL 6 5.535 3.582 -1.708 40 HB VAL 6 HB VAL 6 2.786 2.362 -2.038 41 1HG1 VAL 6 HG11 VAL 6 5.565 1.390 -1.726 42 2HG1 VAL 6 HG13 VAL 6 4.365 0.565 -0.732 43 3HG1 VAL 6 HG12 VAL 6 4.178 0.608 -2.485 44 1HG2 VAL 6 HG23 VAL 6 3.217 3.797 0.102 45 2HG2 VAL 6 HG22 VAL 6 2.580 2.164 0.295 46 3HG2 VAL 6 HG21 VAL 6 4.293 2.480 0.567 47 H ASP 7 HN ASP 7 6.051 2.177 -3.561 48 HA ASP 7 HA ASP 7 5.435 3.471 -6.101 49 1HB ASP 7 HB2 ASP 7 7.599 2.133 -5.291 50 2HB ASP 7 HB1 ASP 7 6.722 0.772 -5.991 51 H CYS 8 HN CYS 8 4.329 2.419 -7.898 52 HA CYS 8 HA CYS 8 2.781 -0.007 -7.213 53 1HB CYS 8 HB2 CYS 8 1.620 2.699 -7.709 54 2HB CYS 8 HB1 CYS 8 0.743 1.278 -8.278 55 H SER 9 HN SER 9 4.950 0.524 -9.105 56 HA SER 9 HA SER 9 3.600 0.501 -11.730 57 1HB SER 9 HB2 SER 9 5.622 1.765 -11.754 58 2HB SER 9 HB1 SER 9 6.496 0.517 -10.872 59 HG SER 9 HG SER 9 6.361 0.812 -13.456 60 H GLU 10 HN GLU 10 4.297 -1.663 -9.363 61 HA GLU 10 HA GLU 10 4.489 -3.942 -11.287 62 1HB GLU 10 HB2 GLU 10 5.236 -4.305 -8.423 63 2HB GLU 10 HB1 GLU 10 5.941 -5.039 -9.862 64 1HG GLU 10 HG2 GLU 10 6.417 -2.267 -8.755 65 2HG GLU 10 HG1 GLU 10 7.602 -3.541 -9.043 66 H TYR 11 HN TYR 11 2.039 -2.612 -10.361 67 HA TYR 11 HA TYR 11 0.809 -4.898 -8.918 68 1HB TYR 11 HB2 TYR 11 0.540 -1.928 -8.433 69 2HB TYR 11 HB1 TYR 11 -0.677 -3.060 -7.856 70 HD1 TYR 11 HD1 TYR 11 -0.066 -4.816 -6.169 71 HD2 TYR 11 HD2 TYR 11 2.727 -1.832 -7.478 72 HE1 TYR 11 HE1 TYR 11 1.425 -5.359 -4.249 73 HE2 TYR 11 HE2 TYR 11 4.211 -2.374 -5.571 74 HH TYR 11 HH TYR 11 4.584 -4.484 -4.085 75 HA PRO 12 HA PRO 12 -1.230 -4.749 -8.054 76 1HB PRO 12 HB2 PRO 12 -3.455 -6.332 -8.369 77 2HB PRO 12 HB1 PRO 12 -3.533 -4.580 -8.122 78 1HG PRO 12 HG2 PRO 12 -4.080 -6.128 -10.583 79 2HG PRO 12 HG1 PRO 12 -4.547 -4.467 -10.183 80 1HD PRO 12 HD2 PRO 12 -2.352 -5.334 -11.830 81 2HD PRO 12 HD1 PRO 12 -2.824 -3.683 -11.501 82 H LYS 13 HN LYS 13 -0.457 -6.631 -7.085 83 HA LYS 13 HA LYS 13 0.387 -8.799 -8.938 84 1HB LYS 13 HB2 LYS 13 1.270 -8.961 -6.137 85 2HB LYS 13 HB1 LYS 13 2.206 -9.068 -7.626 86 1HG LYS 13 HG2 LYS 13 1.596 -6.453 -7.715 87 2HG LYS 13 HG1 LYS 13 1.566 -6.687 -5.967 88 1HD LYS 13 HD2 LYS 13 3.856 -7.260 -7.862 89 2HD LYS 13 HD1 LYS 13 3.819 -6.087 -6.543 90 1HE LYS 13 HE2 LYS 13 4.689 -7.689 -5.218 91 2HE LYS 13 HE1 LYS 13 3.141 -8.524 -5.341 92 1HZ LYS 13 HZ3 LYS 13 5.132 -8.829 -7.484 93 2HZ LYS 13 HZ2 LYS 13 5.306 -9.722 -6.049 94 3HZ LYS 13 HZ1 LYS 13 3.907 -9.897 -6.996 95 HA PRO 14 HA PRO 14 -2.692 -11.479 -7.310 96 1HB PRO 14 HB2 PRO 14 -1.548 -13.877 -8.005 97 2HB PRO 14 HB1 PRO 14 -2.341 -12.791 -9.160 98 1HG PRO 14 HG2 PRO 14 0.571 -13.283 -8.732 99 2HG PRO 14 HG1 PRO 14 -0.278 -12.782 -10.203 100 1HD PRO 14 HD2 PRO 14 1.203 -11.092 -8.535 101 2HD PRO 14 HD1 PRO 14 0.042 -10.563 -9.725 102 H ALA 15 HN ALA 15 0.003 -10.887 -5.683 103 HA ALA 15 HA ALA 15 -0.626 -11.944 -3.229 104 1HB ALA 15 HB2 ALA 15 0.245 -14.071 -5.042 105 2HB ALA 15 HB1 ALA 15 1.207 -14.005 -3.565 106 3HB ALA 15 HB3 ALA 15 -0.544 -14.194 -3.470 107 H CYS 16 HN CYS 16 1.033 -11.536 -1.688 108 HA CYS 16 HA CYS 16 3.627 -10.620 -2.862 109 1HB CYS 16 HB2 CYS 16 1.823 -8.916 -1.720 110 2HB CYS 16 HB1 CYS 16 2.768 -9.386 -0.307 111 H THR 17 HN THR 17 5.307 -10.423 -0.956 112 HA THR 17 HA THR 17 5.701 -13.045 0.124 113 HB THR 17 HB THR 17 7.545 -12.020 1.397 114 HG1 THR 17 HG1 THR 17 6.058 -9.740 0.822 115 1HG2 THR 17 HG21 THR 17 7.840 -12.456 -1.025 116 2HG2 THR 17 HG23 THR 17 7.275 -10.822 -1.375 117 3HG2 THR 17 HG22 THR 17 8.782 -11.063 -0.491 118 H LEU 18 HN LEU 18 6.427 -11.768 2.885 119 HA LEU 18 HA LEU 18 3.652 -11.499 3.908 120 1HB LEU 18 HB2 LEU 18 4.191 -13.069 5.769 121 2HB LEU 18 HB1 LEU 18 4.196 -13.857 4.191 122 HG LEU 18 HG LEU 18 6.792 -12.713 5.020 123 1HD1 LEU 18 HD13 LEU 18 5.279 -14.413 6.819 124 2HD1 LEU 18 HD12 LEU 18 6.742 -15.232 6.273 125 3HD1 LEU 18 HD11 LEU 18 6.854 -13.660 7.066 126 1HD2 LEU 18 HD22 LEU 18 5.899 -15.412 3.952 127 2HD2 LEU 18 HD21 LEU 18 6.482 -14.062 2.977 128 3HD2 LEU 18 HD23 LEU 18 7.573 -14.876 4.099 129 H GLU 19 HN GLU 19 6.464 -9.995 3.676 130 HA GLU 19 HA GLU 19 7.319 -9.348 6.290 131 1HB GLU 19 HB2 GLU 19 7.055 -7.280 4.096 132 2HB GLU 19 HB1 GLU 19 8.262 -7.354 5.380 133 1HG GLU 19 HG2 GLU 19 8.008 -9.140 2.963 134 2HG GLU 19 HG1 GLU 19 9.376 -8.130 3.424 135 H TYR 20 HN TYR 20 6.799 -6.781 6.995 136 HA TYR 20 HA TYR 20 3.845 -6.537 6.859 137 1HB TYR 20 HB2 TYR 20 4.680 -7.720 8.997 138 2HB TYR 20 HB1 TYR 20 5.250 -6.123 9.484 139 HD1 TYR 20 HD2 TYR 20 2.205 -7.067 7.511 140 HD2 TYR 20 HD1 TYR 20 3.752 -5.417 11.166 141 HE1 TYR 20 HE2 TYR 20 -0.088 -6.432 8.186 142 HE2 TYR 20 HE1 TYR 20 1.452 -4.784 11.847 143 HH TYR 20 HH TYR 20 -0.947 -4.362 10.047 144 H ARG 21 HN ARG 21 4.068 -4.760 5.514 145 HA ARG 21 HA ARG 21 5.158 -2.297 6.823 146 1HB ARG 21 HB2 ARG 21 4.775 -2.814 3.851 147 2HB ARG 21 HB1 ARG 21 5.522 -1.392 4.582 148 1HG ARG 21 HG2 ARG 21 6.595 -4.176 5.060 149 2HG ARG 21 HG1 ARG 21 7.114 -3.202 3.683 150 1HD ARG 21 HD2 ARG 21 7.455 -2.602 6.625 151 2HD ARG 21 HD1 ARG 21 8.704 -2.734 5.386 152 HE ARG 21 HE ARG 21 7.470 -0.624 4.402 153 1HH1 ARG 21 HH11 ARG 21 5.644 0.078 6.463 154 2HH1 ARG 21 HH12 ARG 21 6.567 1.027 7.579 155 1HH2 ARG 21 HH21 ARG 21 9.632 -0.071 6.391 156 2HH2 ARG 21 HH22 ARG 21 8.824 0.941 7.541 157 HA PRO 22 HA PRO 22 0.539 -2.336 6.555 158 1HB PRO 22 HB2 PRO 22 0.226 -1.122 9.027 159 2HB PRO 22 HB1 PRO 22 0.279 -2.882 8.762 160 1HG PRO 22 HG2 PRO 22 2.430 -1.052 9.777 161 2HG PRO 22 HG1 PRO 22 2.104 -2.743 10.200 162 1HD PRO 22 HD2 PRO 22 4.128 -1.968 8.478 163 2HD PRO 22 HD1 PRO 22 3.344 -3.563 8.426 164 H LEU 23 HN LEU 23 0.111 -0.729 5.037 165 HA LEU 23 HA LEU 23 0.876 2.049 5.835 166 1HB LEU 23 HB2 LEU 23 -0.247 1.286 3.153 167 2HB LEU 23 HB1 LEU 23 0.835 2.617 3.563 168 HG LEU 23 HG LEU 23 1.753 -0.211 3.979 169 1HD1 LEU 23 HD11 LEU 23 1.176 1.136 1.424 170 2HD1 LEU 23 HD13 LEU 23 2.778 0.410 1.547 171 3HD1 LEU 23 HD12 LEU 23 1.338 -0.581 1.788 172 1HD2 LEU 23 HD23 LEU 23 2.967 1.971 4.701 173 2HD2 LEU 23 HD22 LEU 23 3.900 0.748 3.838 174 3HD2 LEU 23 HD21 LEU 23 3.305 2.171 2.982 175 H CYS 24 HN CYS 24 -0.755 3.111 6.873 176 HA CYS 24 HA CYS 24 -3.540 2.257 6.482 177 1HB CYS 24 HB2 CYS 24 -2.163 4.324 8.185 178 2HB CYS 24 HB1 CYS 24 -3.879 4.458 7.908 179 H GLY 25 HN GLY 25 -4.529 2.854 4.619 180 1HA GLY 25 HA2 GLY 25 -3.520 4.738 2.836 181 2HA GLY 25 HA1 GLY 25 -5.174 4.254 2.836 182 H SER 26 HN SER 26 -5.606 6.542 2.249 183 HA SER 26 HA SER 26 -5.299 8.460 4.484 184 1HB SER 26 HB2 SER 26 -4.997 9.028 1.972 185 2HB SER 26 HB1 SER 26 -6.757 8.990 1.893 186 HG SER 26 HG SER 26 -6.845 10.644 3.352 187 H ASP 27 HN ASP 27 -7.495 6.111 3.464 188 HA ASP 27 HA ASP 27 -9.837 7.544 4.604 189 1HB ASP 27 HB2 ASP 27 -11.189 5.816 3.618 190 2HB ASP 27 HB1 ASP 27 -10.006 6.296 2.402 191 H ASN 28 HN ASN 28 -7.342 5.734 5.725 192 HA ASN 28 HA ASN 28 -7.056 4.905 7.919 193 1HB ASN 28 HB2 ASN 28 -9.240 6.151 8.465 194 2HB ASN 28 HB1 ASN 28 -10.051 4.614 8.161 195 1HD2 ASN 28 HD22 ASN 28 -7.405 4.729 11.319 196 2HD2 ASN 28 HD21 ASN 28 -7.077 5.662 9.940 197 H LYS 29 HN LYS 29 -7.313 3.374 5.383 198 HA LYS 29 HA LYS 29 -8.339 0.783 6.457 199 1HB LYS 29 HB2 LYS 29 -9.058 1.697 4.144 200 2HB LYS 29 HB1 LYS 29 -7.432 1.260 3.618 201 1HG LYS 29 HG2 LYS 29 -7.776 -1.051 4.209 202 2HG LYS 29 HG1 LYS 29 -9.309 -0.675 4.997 203 1HD LYS 29 HD2 LYS 29 -9.145 0.228 2.198 204 2HD LYS 29 HD1 LYS 29 -9.069 -1.524 2.396 205 1HE LYS 29 HE2 LYS 29 -11.179 -1.637 3.390 206 2HE LYS 29 HE1 LYS 29 -11.136 0.050 3.903 207 1HZ LYS 29 HZ3 LYS 29 -10.981 0.338 1.270 208 2HZ LYS 29 HZ2 LYS 29 -11.891 -1.095 1.342 209 3HZ LYS 29 HZ1 LYS 29 -12.453 0.311 2.114 210 H THR 30 HN THR 30 -6.701 -0.208 7.567 211 HA THR 30 HA THR 30 -3.909 0.212 6.890 212 HB THR 30 HB THR 30 -5.231 -1.788 8.747 213 HG1 THR 30 HG1 THR 30 -5.455 0.043 9.772 214 1HG2 THR 30 HG21 THR 30 -2.511 -1.568 7.775 215 2HG2 THR 30 HG23 THR 30 -2.571 -1.293 9.516 216 3HG2 THR 30 HG22 THR 30 -3.216 -2.787 8.836 217 H TYR 31 HN TYR 31 -2.860 -0.791 5.282 218 HA TYR 31 HA TYR 31 -3.945 -3.352 4.216 219 1HB TYR 31 HB2 TYR 31 -2.120 -1.215 3.116 220 2HB TYR 31 HB1 TYR 31 -2.180 -2.817 2.380 221 HD1 TYR 31 HD1 TYR 31 -4.169 0.201 3.206 222 HD2 TYR 31 HD2 TYR 31 -4.105 -3.555 1.130 223 HE1 TYR 31 HE1 TYR 31 -6.263 0.816 2.028 224 HE2 TYR 31 HE2 TYR 31 -6.196 -2.944 -0.048 225 HH TYR 31 HH TYR 31 -8.091 -1.464 0.232 226 H GLY 32 HN GLY 32 -2.888 -5.213 4.708 227 1HA GLY 32 HA2 GLY 32 -1.105 -5.618 6.673 228 2HA GLY 32 HA1 GLY 32 -1.064 -6.641 5.250 229 H ASN 33 HN ASN 33 0.075 -5.233 3.300 230 HA ASN 33 HA ASN 33 2.388 -3.818 4.470 231 1HB ASN 33 HB2 ASN 33 4.019 -5.130 3.173 232 2HB ASN 33 HB1 ASN 33 3.158 -6.119 4.322 233 1HD2 ASN 33 HD22 ASN 33 2.930 -8.223 1.414 234 2HD2 ASN 33 HD21 ASN 33 3.928 -7.879 2.739 235 H LYS 34 HN LYS 34 3.913 -3.595 2.220 236 HA LYS 34 HA LYS 34 2.736 -1.410 0.919 237 1HB LYS 34 HB2 LYS 34 4.656 -1.896 -0.740 238 2HB LYS 34 HB1 LYS 34 5.079 -1.511 0.915 239 1HG LYS 34 HG2 LYS 34 5.741 -3.667 1.390 240 2HG LYS 34 HG1 LYS 34 4.603 -4.388 0.250 241 1HD LYS 34 HD2 LYS 34 6.754 -2.692 -0.918 242 2HD LYS 34 HD1 LYS 34 7.259 -4.237 -0.232 243 1HE LYS 34 HE2 LYS 34 5.277 -5.236 -1.582 244 2HE LYS 34 HE1 LYS 34 5.328 -3.723 -2.485 245 1HZ LYS 34 HZ2 LYS 34 7.711 -5.430 -2.054 246 2HZ LYS 34 HZ1 LYS 34 6.704 -5.573 -3.414 247 3HZ LYS 34 HZ3 LYS 34 7.547 -4.128 -3.133 248 H CYS 35 HN CYS 35 2.830 -4.832 -0.058 249 HA CYS 35 HA CYS 35 1.913 -4.420 -2.703 250 1HB CYS 35 HB2 CYS 35 2.069 -6.665 -0.775 251 2HB CYS 35 HB1 CYS 35 0.941 -6.847 -2.106 252 H ASN 36 HN ASN 36 0.094 -5.609 0.113 253 HA ASN 36 HA ASN 36 -2.463 -5.439 -0.999 254 1HB ASN 36 HB2 ASN 36 -1.548 -5.079 1.861 255 2HB ASN 36 HB1 ASN 36 -3.250 -5.188 1.399 256 1HD2 ASN 36 HD22 ASN 36 -0.868 -8.522 1.105 257 2HD2 ASN 36 HD21 ASN 36 -0.172 -6.994 1.327 258 H PHE 37 HN PHE 37 -0.573 -2.804 0.522 259 HA PHE 37 HA PHE 37 -2.717 -0.877 0.496 260 1HB PHE 37 HB2 PHE 37 -0.518 -0.543 1.639 261 2HB PHE 37 HB1 PHE 37 0.229 -0.274 0.183 262 HD1 PHE 37 HD1 PHE 37 -2.932 0.951 1.752 263 HD2 PHE 37 HD2 PHE 37 0.599 1.791 -0.494 264 HE1 PHE 37 HE1 PHE 37 -3.642 3.329 1.546 265 HE2 PHE 37 HE2 PHE 37 -0.088 4.161 -0.720 266 HZ PHE 37 HZ PHE 37 -2.218 4.938 0.300 267 H CYS 38 HN CYS 38 -0.237 -1.749 -1.763 268 HA CYS 38 HA CYS 38 -1.004 0.281 -3.688 269 1HB CYS 38 HB2 CYS 38 1.271 -0.661 -3.750 270 2HB CYS 38 HB1 CYS 38 0.612 -2.234 -4.216 271 H ASN 39 HN ASN 39 -2.207 -2.886 -2.945 272 HA ASN 39 HA ASN 39 -3.398 -3.449 -5.509 273 1HB ASN 39 HB2 ASN 39 -4.252 -4.271 -2.706 274 2HB ASN 39 HB1 ASN 39 -4.922 -4.939 -4.196 275 1HD2 ASN 39 HD22 ASN 39 -2.361 -7.396 -3.629 276 2HD2 ASN 39 HD21 ASN 39 -4.002 -7.063 -3.353 277 H ALA 40 HN ALA 40 -4.038 -1.253 -2.947 278 HA ALA 40 HA ALA 40 -6.813 -0.716 -3.763 279 1HB ALA 40 HB1 ALA 40 -6.146 -0.524 -1.373 280 2HB ALA 40 HB3 ALA 40 -4.986 0.733 -1.809 281 3HB ALA 40 HB2 ALA 40 -6.716 1.021 -2.003 282 H VAL 41 HN VAL 41 -3.589 0.711 -3.971 283 HA VAL 41 HA VAL 41 -4.362 3.156 -5.282 284 HB VAL 41 HB VAL 41 -1.746 1.623 -5.465 285 1HG1 VAL 41 HG12 VAL 41 -2.622 4.394 -6.224 286 2HG1 VAL 41 HG11 VAL 41 -0.959 4.119 -5.704 287 3HG1 VAL 41 HG13 VAL 41 -1.595 3.267 -7.112 288 1HG2 VAL 41 HG21 VAL 41 -2.721 2.293 -3.134 289 2HG2 VAL 41 HG23 VAL 41 -1.046 2.703 -3.502 290 3HG2 VAL 41 HG22 VAL 41 -2.301 3.937 -3.617 291 H VAL 42 HN VAL 42 -3.881 -0.104 -6.364 292 HA VAL 42 HA VAL 42 -3.808 0.663 -9.209 293 HB VAL 42 HB VAL 42 -3.596 -1.787 -9.592 294 1HG1 VAL 42 HG13 VAL 42 -1.729 -0.067 -8.530 295 2HG1 VAL 42 HG12 VAL 42 -1.653 -1.438 -7.423 296 3HG1 VAL 42 HG11 VAL 42 -1.380 -1.681 -9.147 297 1HG2 VAL 42 HG22 VAL 42 -4.307 -1.808 -6.709 298 2HG2 VAL 42 HG21 VAL 42 -4.679 -2.981 -7.969 299 3HG2 VAL 42 HG23 VAL 42 -3.078 -2.957 -7.233 300 H GLU 43 HN GLU 43 -6.017 -0.678 -6.843 301 HA GLU 43 HA GLU 43 -8.059 -1.183 -8.926 302 1HB GLU 43 HB2 GLU 43 -7.537 -2.491 -6.580 303 2HB GLU 43 HB1 GLU 43 -8.833 -1.418 -6.086 304 1HG GLU 43 HG2 GLU 43 -10.358 -2.329 -7.607 305 2HG GLU 43 HG1 GLU 43 -9.081 -2.985 -8.634 306 H SER 44 HN SER 44 -6.954 1.524 -7.638 307 HA SER 44 HA SER 44 -9.688 2.723 -7.409 308 1HB SER 44 HB2 SER 44 -8.706 2.729 -5.195 309 2HB SER 44 HB1 SER 44 -7.192 3.376 -5.819 310 HG SER 44 HG SER 44 -8.119 5.208 -5.310 311 H ASN 45 HN ASN 45 -7.791 2.457 -9.717 312 HA ASN 45 HA ASN 45 -7.077 3.816 -11.498 313 1HB ASN 45 HB2 ASN 45 -8.750 5.852 -9.989 314 2HB ASN 45 HB1 ASN 45 -8.056 6.132 -11.584 315 1HD2 ASN 45 HD22 ASN 45 -11.256 3.599 -11.196 316 2HD2 ASN 45 HD21 ASN 45 -10.389 4.075 -9.817 317 H GLY 46 HN GLY 46 -5.695 3.691 -8.773 318 1HA GLY 46 HA2 GLY 46 -3.783 4.596 -7.801 319 2HA GLY 46 HA1 GLY 46 -3.434 5.315 -9.362 320 H THR 47 HN THR 47 -6.364 5.969 -7.557 321 HA THR 47 HA THR 47 -5.461 8.794 -7.242 322 HB THR 47 HB THR 47 -7.778 9.410 -7.206 323 HG1 THR 47 HG1 THR 47 -8.560 7.778 -5.889 324 1HG2 THR 47 HG21 THR 47 -6.892 7.466 -9.268 325 2HG2 THR 47 HG23 THR 47 -8.614 7.843 -9.237 326 3HG2 THR 47 HG22 THR 47 -7.432 9.135 -9.450 327 H LEU 48 HN LEU 48 -5.680 5.953 -5.529 328 HA LEU 48 HA LEU 48 -6.703 6.971 -3.027 329 1HB LEU 48 HB2 LEU 48 -7.026 4.661 -3.338 330 2HB LEU 48 HB1 LEU 48 -5.413 4.431 -4.006 331 HG LEU 48 HG LEU 48 -5.010 5.423 -1.402 332 1HD1 LEU 48 HD11 LEU 48 -7.555 4.281 -1.545 333 2HD1 LEU 48 HD13 LEU 48 -6.524 3.047 -0.820 334 3HD1 LEU 48 HD12 LEU 48 -6.633 4.647 -0.085 335 1HD2 LEU 48 HD23 LEU 48 -4.698 2.822 -2.839 336 2HD2 LEU 48 HD22 LEU 48 -3.462 3.862 -2.133 337 3HD2 LEU 48 HD21 LEU 48 -4.460 2.845 -1.092 338 H THR 49 HN THR 49 -5.539 8.103 -1.601 339 HA THR 49 HA THR 49 -2.552 7.946 -1.736 340 HB THR 49 HB THR 49 -2.397 10.219 -1.258 341 HG1 THR 49 HG1 THR 49 -4.081 11.323 -0.155 342 1HG2 THR 49 HG22 THR 49 -4.041 9.617 -3.304 343 2HG2 THR 49 HG21 THR 49 -5.152 10.569 -2.320 344 3HG2 THR 49 HG23 THR 49 -3.634 11.277 -2.872 345 H LEU 50 HN LEU 50 -1.540 8.017 0.494 346 HA LEU 50 HA LEU 50 -3.443 6.735 2.354 347 1HB LEU 50 HB2 LEU 50 -1.779 5.319 2.942 348 2HB LEU 50 HB1 LEU 50 -1.052 5.842 1.439 349 HG LEU 50 HG LEU 50 -0.346 7.654 3.609 350 1HD1 LEU 50 HD12 LEU 50 -0.438 4.791 4.144 351 2HD1 LEU 50 HD11 LEU 50 1.190 5.451 4.302 352 3HD1 LEU 50 HD13 LEU 50 -0.131 6.128 5.253 353 1HD2 LEU 50 HD21 LEU 50 0.772 6.330 1.284 354 2HD2 LEU 50 HD23 LEU 50 1.350 7.774 2.116 355 3HD2 LEU 50 HD22 LEU 50 1.863 6.177 2.661 356 H SER 51 HN SER 51 -2.279 7.079 4.800 357 HA SER 51 HA SER 51 -2.442 9.993 5.209 358 1HB SER 51 HB2 SER 51 -3.326 9.335 7.352 359 2HB SER 51 HB1 SER 51 -4.289 8.617 6.169 360 HG SER 51 HG SER 51 -3.866 6.837 7.123 361 H HIS 52 HN HIS 52 -1.214 6.968 6.548 362 HA HIS 52 HA HIS 52 1.403 8.231 7.072 363 1HB HIS 52 HB2 HIS 52 1.414 7.644 9.442 364 2HB HIS 52 HB1 HIS 52 0.052 8.711 9.099 365 HD1 HIS 52 HD1 HIS 52 0.887 5.247 10.177 366 HD2 HIS 52 HD2 HIS 52 -2.502 7.382 9.050 367 HE1 HIS 52 HE1 HIS 52 -1.107 3.831 10.834 368 H PHE 53 HN PHE 53 3.066 6.751 7.024 369 HA PHE 53 HA PHE 53 2.460 4.076 6.074 370 1HB PHE 53 HB2 PHE 53 5.042 5.434 6.876 371 2HB PHE 53 HB1 PHE 53 4.959 3.777 6.278 372 HD1 PHE 53 HD2 PHE 53 3.926 7.268 5.405 373 HD2 PHE 53 HD1 PHE 53 4.969 3.357 3.968 374 HE1 PHE 53 HE2 PHE 53 3.867 8.109 3.072 375 HE2 PHE 53 HE1 PHE 53 4.909 4.199 1.636 376 HZ PHE 53 HZ PHE 53 4.359 6.573 1.188 377 H GLY 54 HN GLY 54 1.699 2.610 7.488 378 1HA GLY 54 HA2 GLY 54 2.864 1.160 9.348 379 2HA GLY 54 HA1 GLY 54 2.607 2.610 10.285 380 H LYS 55 HN LYS 55 1.321 0.727 11.397 381 HA LYS 55 HA LYS 55 -1.347 0.309 10.254 382 1HB LYS 55 HB2 LYS 55 -1.361 -0.396 13.022 383 2HB LYS 55 HB1 LYS 55 -1.345 -1.474 11.633 384 1HG LYS 55 HG2 LYS 55 1.179 -1.185 11.573 385 2HG LYS 55 HG1 LYS 55 1.038 -0.378 13.136 386 1HD LYS 55 HD2 LYS 55 -0.361 -2.531 13.768 387 2HD LYS 55 HD1 LYS 55 0.546 -3.251 12.436 388 1HE LYS 55 HE2 LYS 55 1.694 -1.904 14.897 389 2HE LYS 55 HE1 LYS 55 1.796 -3.616 14.483 390 1HZ LYS 55 HZ3 LYS 55 2.760 -2.249 12.293 391 2HZ LYS 55 HZ2 LYS 55 3.445 -1.470 13.639 392 3HZ LYS 55 HZ1 LYS 55 3.663 -3.140 13.419 393 H CYS 56 HN CYS 56 -3.246 1.145 11.070 394 HA CYS 56 HA CYS 56 -3.205 3.879 11.766 395 1HB CYS 56 HB2 CYS 56 -5.365 1.769 11.931 396 2HB CYS 56 HB1 CYS 56 -5.667 3.475 12.254 No H/Q in entry = 396 Start of MODEL 5 Raw file had 401 H/Q atoms Start of MODEL 5 1 1H LEU 1 HT2 LEU 1 15.757 13.300 -3.676 2 2H LEU 1 HT1 LEU 1 15.725 13.264 -5.374 3 3H LEU 1 HT3 LEU 1 15.294 14.681 -4.548 4 HA LEU 1 HA LEU 1 13.200 14.034 -4.284 5 1HB LEU 1 HB2 LEU 1 13.965 13.115 -6.630 6 2HB LEU 1 HB1 LEU 1 13.772 11.539 -5.859 7 HG LEU 1 HG LEU 1 11.539 13.367 -5.326 8 1HD1 LEU 1 HD11 LEU 1 12.441 13.782 -7.801 9 2HD1 LEU 1 HD13 LEU 1 11.574 12.278 -8.112 10 3HD1 LEU 1 HD12 LEU 1 10.713 13.674 -7.465 11 1HD2 LEU 1 HD21 LEU 1 11.889 10.541 -6.354 12 2HD2 LEU 1 HD23 LEU 1 11.349 11.048 -4.754 13 3HD2 LEU 1 HD22 LEU 1 10.306 11.292 -6.154 14 H ALA 2 HN ALA 2 12.396 13.293 -2.384 15 HA ALA 2 HA ALA 2 12.485 10.470 -1.712 16 1HB ALA 2 HB3 ALA 2 14.129 12.420 -0.070 17 2HB ALA 2 HB2 ALA 2 13.703 10.793 0.459 18 3HB ALA 2 HB1 ALA 2 14.730 11.019 -0.957 19 H ALA 3 HN ALA 3 10.209 11.626 -2.009 20 HA ALA 3 HA ALA 3 9.296 13.076 0.374 21 1HB ALA 3 HB3 ALA 3 8.061 12.193 -2.212 22 2HB ALA 3 HB2 ALA 3 7.007 12.618 -0.864 23 3HB ALA 3 HB1 ALA 3 8.138 13.808 -1.508 24 H VAL 4 HN VAL 4 6.937 12.091 1.113 25 HA VAL 4 HA VAL 4 7.636 9.404 2.166 26 HB VAL 4 HB VAL 4 5.284 11.131 2.966 27 1HG1 VAL 4 HG13 VAL 4 6.717 8.731 4.078 28 2HG1 VAL 4 HG12 VAL 4 5.861 9.825 5.165 29 3HG1 VAL 4 HG11 VAL 4 4.984 8.996 3.878 30 1HG2 VAL 4 HG21 VAL 4 7.730 12.138 3.123 31 2HG2 VAL 4 HG23 VAL 4 6.609 12.308 4.474 32 3HG2 VAL 4 HG22 VAL 4 7.854 11.059 4.512 33 H SER 5 HN SER 5 7.160 8.339 0.097 34 HA SER 5 HA SER 5 4.435 7.361 -0.018 35 1HB SER 5 HB2 SER 5 4.303 9.612 -1.205 36 2HB SER 5 HB1 SER 5 5.373 8.933 -2.429 37 HG SER 5 HG SER 5 3.757 7.818 -3.186 38 H VAL 6 HN VAL 6 4.297 5.490 -1.369 39 HA VAL 6 HA VAL 6 6.958 4.437 -2.165 40 HB VAL 6 HB VAL 6 5.197 3.230 -0.617 41 1HG1 VAL 6 HG13 VAL 6 3.593 3.499 -2.797 42 2HG1 VAL 6 HG12 VAL 6 4.265 1.895 -3.091 43 3HG1 VAL 6 HG11 VAL 6 3.396 2.226 -1.592 44 1HG2 VAL 6 HG23 VAL 6 7.266 2.356 -2.394 45 2HG2 VAL 6 HG22 VAL 6 6.747 1.623 -0.876 46 3HG2 VAL 6 HG21 VAL 6 5.987 1.142 -2.393 47 H ASP 7 HN ASP 7 6.000 2.502 -4.046 48 HA ASP 7 HA ASP 7 4.848 4.193 -6.213 49 1HB ASP 7 HB2 ASP 7 7.358 4.100 -6.386 50 2HB ASP 7 HB1 ASP 7 7.230 2.350 -6.562 51 H CYS 8 HN CYS 8 3.672 2.981 -7.792 52 HA CYS 8 HA CYS 8 3.394 0.066 -7.261 53 1HB CYS 8 HB2 CYS 8 0.991 1.834 -7.748 54 2HB CYS 8 HB1 CYS 8 1.011 0.158 -7.196 55 H SER 9 HN SER 9 4.886 1.044 -9.351 56 HA SER 9 HA SER 9 3.175 1.227 -11.735 57 1HB SER 9 HB2 SER 9 5.013 2.068 -12.792 58 2HB SER 9 HB1 SER 9 5.611 2.289 -11.152 59 HG SER 9 HG SER 9 7.134 1.147 -12.328 60 H GLU 10 HN GLU 10 4.108 -1.257 -9.867 61 HA GLU 10 HA GLU 10 4.237 -3.140 -12.189 62 1HB GLU 10 HB2 GLU 10 5.525 -3.397 -9.453 63 2HB GLU 10 HB1 GLU 10 5.506 -4.671 -10.673 64 1HG GLU 10 HG2 GLU 10 7.549 -3.677 -11.149 65 2HG GLU 10 HG1 GLU 10 6.490 -2.754 -12.217 66 H TYR 11 HN TYR 11 2.435 -2.055 -9.584 67 HA TYR 11 HA TYR 11 1.217 -4.585 -8.825 68 1HB TYR 11 HB2 TYR 11 0.843 -1.672 -8.152 69 2HB TYR 11 HB1 TYR 11 -0.338 -2.854 -7.606 70 HD1 TYR 11 HD2 TYR 11 3.181 -1.786 -7.430 71 HD2 TYR 11 HD1 TYR 11 0.251 -4.534 -5.909 72 HE1 TYR 11 HE2 TYR 11 4.733 -2.428 -5.609 73 HE2 TYR 11 HE1 TYR 11 1.815 -5.185 -4.082 74 HH TYR 11 HH TYR 11 4.890 -4.809 -4.087 75 HA PRO 12 HA PRO 12 -0.886 -4.509 -7.791 76 1HB PRO 12 HB2 PRO 12 -3.027 -6.216 -8.065 77 2HB PRO 12 HB1 PRO 12 -3.190 -4.477 -7.786 78 1HG PRO 12 HG2 PRO 12 -3.747 -6.010 -10.245 79 2HG PRO 12 HG1 PRO 12 -4.261 -4.372 -9.815 80 1HD PRO 12 HD2 PRO 12 -2.085 -5.152 -11.520 81 2HD PRO 12 HD1 PRO 12 -2.614 -3.527 -11.207 82 H LYS 13 HN LYS 13 0.011 -6.323 -6.839 83 HA LYS 13 HA LYS 13 1.146 -8.341 -8.659 84 1HB LYS 13 HB2 LYS 13 1.815 -7.200 -6.098 85 2HB LYS 13 HB1 LYS 13 1.753 -8.957 -5.965 86 1HG LYS 13 HG2 LYS 13 3.156 -8.983 -8.133 87 2HG LYS 13 HG1 LYS 13 3.459 -7.277 -7.800 88 1HD LYS 13 HD2 LYS 13 4.193 -8.003 -5.464 89 2HD LYS 13 HD1 LYS 13 4.184 -9.656 -6.081 90 1HE LYS 13 HE2 LYS 13 5.605 -8.488 -8.042 91 2HE LYS 13 HE1 LYS 13 6.027 -7.405 -6.716 92 1HZ LYS 13 HZ1 LYS 13 6.269 -10.365 -6.654 93 2HZ LYS 13 HZ3 LYS 13 7.554 -9.284 -6.891 94 3HZ LYS 13 HZ2 LYS 13 6.719 -9.297 -5.411 95 HA PRO 14 HA PRO 14 -1.969 -11.320 -7.650 96 1HB PRO 14 HB2 PRO 14 -0.680 -13.512 -8.685 97 2HB PRO 14 HB1 PRO 14 -1.486 -12.289 -9.684 98 1HG PRO 14 HG2 PRO 14 1.429 -12.720 -9.235 99 2HG PRO 14 HG1 PRO 14 0.603 -11.997 -10.624 100 1HD PRO 14 HD2 PRO 14 1.955 -10.585 -8.598 101 2HD PRO 14 HD1 PRO 14 0.839 -9.889 -9.757 102 H ALA 15 HN ALA 15 0.621 -10.819 -5.877 103 HA ALA 15 HA ALA 15 -0.040 -12.754 -3.851 104 1HB ALA 15 HB2 ALA 15 1.813 -13.618 -5.844 105 2HB ALA 15 HB1 ALA 15 2.710 -13.371 -4.346 106 3HB ALA 15 HB3 ALA 15 1.326 -14.464 -4.375 107 H CYS 16 HN CYS 16 0.726 -12.007 -1.882 108 HA CYS 16 HA CYS 16 2.562 -9.650 -2.009 109 1HB CYS 16 HB2 CYS 16 0.624 -10.415 0.197 110 2HB CYS 16 HB1 CYS 16 1.552 -8.922 0.083 111 H THR 17 HN THR 17 4.229 -9.492 -0.389 112 HA THR 17 HA THR 17 5.559 -11.960 0.200 113 HB THR 17 HB THR 17 7.071 -10.556 1.576 114 HG1 THR 17 HG1 THR 17 5.701 -9.136 2.520 115 1HG2 THR 17 HG23 THR 17 6.189 -9.640 -1.145 116 2HG2 THR 17 HG22 THR 17 7.451 -8.753 -0.289 117 3HG2 THR 17 HG21 THR 17 7.680 -10.458 -0.675 118 H LEU 18 HN LEU 18 6.318 -11.561 2.963 119 HA LEU 18 HA LEU 18 3.696 -12.088 4.293 120 1HB LEU 18 HB2 LEU 18 4.790 -13.796 5.663 121 2HB LEU 18 HB1 LEU 18 5.014 -14.173 3.956 122 HG LEU 18 HG LEU 18 7.169 -12.492 4.662 123 1HD1 LEU 18 HD13 LEU 18 6.205 -13.789 6.978 124 2HD1 LEU 18 HD12 LEU 18 7.634 -14.692 6.477 125 3HD1 LEU 18 HD11 LEU 18 7.749 -12.960 6.788 126 1HD2 LEU 18 HD22 LEU 18 6.875 -14.605 3.123 127 2HD2 LEU 18 HD21 LEU 18 8.447 -14.275 3.852 128 3HD2 LEU 18 HD23 LEU 18 7.382 -15.488 4.562 129 H GLU 19 HN GLU 19 6.914 -10.657 4.565 130 HA GLU 19 HA GLU 19 7.018 -10.011 7.280 131 1HB GLU 19 HB2 GLU 19 8.182 -7.905 6.591 132 2HB GLU 19 HB1 GLU 19 8.801 -9.329 5.755 133 1HG GLU 19 HG2 GLU 19 6.544 -7.941 4.418 134 2HG GLU 19 HG1 GLU 19 8.064 -7.054 4.478 135 H TYR 20 HN TYR 20 6.246 -7.999 8.425 136 HA TYR 20 HA TYR 20 3.620 -7.192 7.258 137 1HB TYR 20 HB2 TYR 20 3.577 -8.429 9.451 138 2HB TYR 20 HB1 TYR 20 4.397 -7.046 10.174 139 HD1 TYR 20 HD2 TYR 20 1.715 -7.177 7.538 140 HD2 TYR 20 HD1 TYR 20 2.810 -5.953 11.517 141 HE1 TYR 20 HE2 TYR 20 -0.450 -5.992 7.773 142 HE2 TYR 20 HE1 TYR 20 0.643 -4.770 11.744 143 HH TYR 20 HH TYR 20 -1.711 -4.709 9.062 144 H ARG 21 HN ARG 21 4.356 -5.431 6.076 145 HA ARG 21 HA ARG 21 5.350 -3.111 7.691 146 1HB ARG 21 HB2 ARG 21 5.551 -3.498 4.682 147 2HB ARG 21 HB1 ARG 21 6.305 -2.221 5.638 148 1HG ARG 21 HG2 ARG 21 6.885 -5.122 6.207 149 2HG ARG 21 HG1 ARG 21 7.771 -4.250 4.956 150 1HD ARG 21 HD2 ARG 21 7.964 -2.445 6.943 151 2HD ARG 21 HD1 ARG 21 7.845 -3.914 7.912 152 HE ARG 21 HE ARG 21 9.853 -3.818 5.720 153 1HH1 ARG 21 HH11 ARG 21 9.245 -3.204 9.021 154 2HH1 ARG 21 HH12 ARG 21 10.714 -3.933 9.580 155 1HH2 ARG 21 HH21 ARG 21 11.655 -5.075 6.445 156 2HH2 ARG 21 HH22 ARG 21 12.077 -4.993 8.123 157 HA PRO 22 HA PRO 22 0.886 -2.731 6.566 158 1HB PRO 22 HB2 PRO 22 0.271 -1.382 8.907 159 2HB PRO 22 HB1 PRO 22 0.208 -3.153 8.701 160 1HG PRO 22 HG2 PRO 22 2.305 -1.465 10.023 161 2HG PRO 22 HG1 PRO 22 1.766 -3.106 10.427 162 1HD PRO 22 HD2 PRO 22 4.114 -2.573 9.072 163 2HD PRO 22 HD1 PRO 22 3.208 -4.093 8.917 164 H LEU 23 HN LEU 23 0.481 -1.162 5.096 165 HA LEU 23 HA LEU 23 1.343 1.606 5.822 166 1HB LEU 23 HB2 LEU 23 0.457 0.414 3.167 167 2HB LEU 23 HB1 LEU 23 1.082 2.042 3.406 168 HG LEU 23 HG LEU 23 3.067 0.623 4.562 169 1HD1 LEU 23 HD13 LEU 23 1.919 -1.122 2.364 170 2HD1 LEU 23 HD12 LEU 23 3.481 -1.373 3.144 171 3HD1 LEU 23 HD11 LEU 23 1.992 -1.530 4.076 172 1HD2 LEU 23 HD22 LEU 23 2.668 2.082 2.212 173 2HD2 LEU 23 HD21 LEU 23 4.219 1.579 2.885 174 3HD2 LEU 23 HD23 LEU 23 3.412 0.573 1.682 175 H CYS 24 HN CYS 24 -0.427 3.295 5.504 176 HA CYS 24 HA CYS 24 -3.147 2.023 5.623 177 1HB CYS 24 HB2 CYS 24 -2.148 3.097 7.810 178 2HB CYS 24 HB1 CYS 24 -2.646 4.601 7.081 179 H GLY 25 HN GLY 25 -4.763 3.018 4.378 180 1HA GLY 25 HA2 GLY 25 -3.767 5.067 2.505 181 2HA GLY 25 HA1 GLY 25 -5.051 4.046 2.223 182 H SER 26 HN SER 26 -5.160 6.720 1.648 183 HA SER 26 HA SER 26 -6.112 8.366 3.788 184 1HB SER 26 HB2 SER 26 -5.354 9.159 1.517 185 2HB SER 26 HB1 SER 26 -6.889 8.588 0.866 186 HG SER 26 HG SER 26 -6.320 10.748 2.528 187 H ASP 27 HN ASP 27 -7.678 5.809 2.057 188 HA ASP 27 HA ASP 27 -10.395 6.764 2.582 189 1HB ASP 27 HB2 ASP 27 -10.940 4.301 1.972 190 2HB ASP 27 HB1 ASP 27 -10.270 5.335 0.709 191 H ASN 28 HN ASN 28 -8.081 5.849 4.634 192 HA ASN 28 HA ASN 28 -8.134 5.212 6.872 193 1HB ASN 28 HB2 ASN 28 -10.355 6.454 6.853 194 2HB ASN 28 HB1 ASN 28 -11.130 4.908 6.522 195 1HD2 ASN 28 HD22 ASN 28 -9.979 5.795 10.293 196 2HD2 ASN 28 HD21 ASN 28 -9.832 6.911 9.022 197 H LYS 29 HN LYS 29 -8.021 3.351 4.528 198 HA LYS 29 HA LYS 29 -8.917 0.879 5.951 199 1HB LYS 29 HB2 LYS 29 -10.021 0.990 3.829 200 2HB LYS 29 HB1 LYS 29 -8.525 1.409 2.995 201 1HG LYS 29 HG2 LYS 29 -8.394 -1.083 4.569 202 2HG LYS 29 HG1 LYS 29 -9.517 -1.140 3.210 203 1HD LYS 29 HD2 LYS 29 -7.339 0.107 2.088 204 2HD LYS 29 HD1 LYS 29 -6.576 -1.024 3.208 205 1HE LYS 29 HE2 LYS 29 -6.840 -2.466 1.442 206 2HE LYS 29 HE1 LYS 29 -8.441 -2.660 2.158 207 1HZ LYS 29 HZ1 LYS 29 -8.174 -0.413 0.357 208 2HZ LYS 29 HZ3 LYS 29 -7.997 -1.930 -0.380 209 3HZ LYS 29 HZ2 LYS 29 -9.414 -1.568 0.482 210 H THR 30 HN THR 30 -7.219 0.024 6.968 211 HA THR 30 HA THR 30 -4.484 0.606 6.188 212 HB THR 30 HB THR 30 -5.695 -1.266 8.235 213 HG1 THR 30 HG1 THR 30 -4.413 0.348 9.527 214 1HG2 THR 30 HG21 THR 30 -2.913 -1.033 7.221 215 2HG2 THR 30 HG23 THR 30 -3.103 -1.092 8.975 216 3HG2 THR 30 HG22 THR 30 -3.727 -2.404 7.975 217 H TYR 31 HN TYR 31 -3.277 -0.505 4.736 218 HA TYR 31 HA TYR 31 -4.343 -3.067 3.726 219 1HB TYR 31 HB2 TYR 31 -2.050 -2.346 2.253 220 2HB TYR 31 HB1 TYR 31 -3.703 -2.249 1.733 221 HD1 TYR 31 HD2 TYR 31 -1.032 -0.476 3.359 222 HD2 TYR 31 HD1 TYR 31 -4.826 -0.057 1.472 223 HE1 TYR 31 HE2 TYR 31 -0.745 2.015 3.223 224 HE2 TYR 31 HE1 TYR 31 -4.538 2.380 1.337 225 HH TYR 31 HH TYR 31 -1.494 3.883 2.433 226 H GLY 32 HN GLY 32 -3.495 -4.899 4.487 227 1HA GLY 32 HA2 GLY 32 -1.944 -5.549 6.494 228 2HA GLY 32 HA1 GLY 32 -1.704 -6.441 4.999 229 H ASN 33 HN ASN 33 -0.277 -4.960 3.399 230 HA ASN 33 HA ASN 33 1.792 -3.474 4.794 231 1HB ASN 33 HB2 ASN 33 3.658 -4.966 4.170 232 2HB ASN 33 HB1 ASN 33 2.537 -5.769 5.240 233 1HD2 ASN 33 HD22 ASN 33 2.961 -8.323 2.712 234 2HD2 ASN 33 HD21 ASN 33 3.667 -7.740 4.141 235 H LYS 34 HN LYS 34 3.792 -3.654 2.917 236 HA LYS 34 HA LYS 34 3.161 -1.714 1.123 237 1HB LYS 34 HB2 LYS 34 5.225 -2.122 0.199 238 2HB LYS 34 HB1 LYS 34 5.392 -3.028 1.687 239 1HG LYS 34 HG2 LYS 34 4.839 -5.107 0.547 240 2HG LYS 34 HG1 LYS 34 4.524 -4.231 -0.956 241 1HD LYS 34 HD2 LYS 34 7.152 -3.608 0.157 242 2HD LYS 34 HD1 LYS 34 6.965 -5.325 -0.197 243 1HE LYS 34 HE2 LYS 34 7.667 -4.537 -2.268 244 2HE LYS 34 HE1 LYS 34 5.917 -4.426 -2.452 245 1HZ LYS 34 HZ3 LYS 34 6.079 -2.099 -1.686 246 2HZ LYS 34 HZ2 LYS 34 7.772 -2.236 -1.697 247 3HZ LYS 34 HZ1 LYS 34 6.896 -2.377 -3.145 248 H CYS 35 HN CYS 35 3.021 -5.223 0.296 249 HA CYS 35 HA CYS 35 2.015 -4.867 -2.303 250 1HB CYS 35 HB2 CYS 35 2.828 -7.032 -1.575 251 2HB CYS 35 HB1 CYS 35 1.575 -7.123 -0.338 252 H ASN 36 HN ASN 36 0.137 -5.661 0.650 253 HA ASN 36 HA ASN 36 -2.419 -5.396 -0.520 254 1HB ASN 36 HB2 ASN 36 -1.567 -4.718 2.305 255 2HB ASN 36 HB1 ASN 36 -3.237 -4.816 1.766 256 1HD2 ASN 36 HD22 ASN 36 -1.119 -8.317 2.079 257 2HD2 ASN 36 HD21 ASN 36 -0.273 -6.855 1.994 258 H PHE 37 HN PHE 37 -0.047 -2.997 0.201 259 HA PHE 37 HA PHE 37 -2.014 -0.868 0.360 260 1HB PHE 37 HB2 PHE 37 0.021 -0.471 1.544 261 2HB PHE 37 HB1 PHE 37 1.002 -0.707 0.250 262 HD1 PHE 37 HD1 PHE 37 -2.210 0.938 0.288 263 HD2 PHE 37 HD2 PHE 37 1.985 1.484 -0.113 264 HE1 PHE 37 HE1 PHE 37 -2.632 3.261 -0.339 265 HE2 PHE 37 HE2 PHE 37 1.613 3.862 -0.768 266 HZ PHE 37 HZ PHE 37 -0.717 4.763 -0.884 267 H CYS 38 HN CYS 38 0.697 -1.243 -1.835 268 HA CYS 38 HA CYS 38 -0.128 0.488 -3.830 269 1HB CYS 38 HB2 CYS 38 1.527 -1.988 -3.830 270 2HB CYS 38 HB1 CYS 38 0.928 -1.433 -5.393 271 H ASN 39 HN ASN 39 -1.453 -2.612 -2.960 272 HA ASN 39 HA ASN 39 -2.982 -2.969 -5.405 273 1HB ASN 39 HB2 ASN 39 -3.072 -4.199 -2.648 274 2HB ASN 39 HB1 ASN 39 -4.334 -4.540 -3.832 275 1HD2 ASN 39 HD22 ASN 39 -1.341 -6.928 -4.108 276 2HD2 ASN 39 HD21 ASN 39 -2.149 -6.348 -2.732 277 H ALA 40 HN ALA 40 -3.693 -1.779 -2.114 278 HA ALA 40 HA ALA 40 -6.411 -1.082 -2.520 279 1HB ALA 40 HB3 ALA 40 -4.229 0.114 -0.790 280 2HB ALA 40 HB2 ALA 40 -5.878 0.738 -0.765 281 3HB ALA 40 HB1 ALA 40 -5.558 -0.929 -0.287 282 H VAL 41 HN VAL 41 -3.463 0.397 -3.628 283 HA VAL 41 HA VAL 41 -4.696 2.940 -4.384 284 HB VAL 41 HB VAL 41 -2.058 1.639 -5.143 285 1HG1 VAL 41 HG12 VAL 41 -3.358 3.658 -6.511 286 2HG1 VAL 41 HG11 VAL 41 -2.310 4.549 -5.408 287 3HG1 VAL 41 HG13 VAL 41 -1.618 3.372 -6.525 288 1HG2 VAL 41 HG21 VAL 41 -2.665 2.477 -2.703 289 2HG2 VAL 41 HG23 VAL 41 -1.088 2.833 -3.404 290 3HG2 VAL 41 HG22 VAL 41 -2.352 4.065 -3.405 291 H VAL 42 HN VAL 42 -3.540 0.041 -6.102 292 HA VAL 42 HA VAL 42 -4.324 0.882 -8.719 293 HB VAL 42 HB VAL 42 -3.839 -1.343 -9.405 294 1HG1 VAL 42 HG12 VAL 42 -2.166 -0.083 -7.419 295 2HG1 VAL 42 HG11 VAL 42 -2.026 -1.838 -7.303 296 3HG1 VAL 42 HG13 VAL 42 -1.690 -1.027 -8.832 297 1HG2 VAL 42 HG23 VAL 42 -5.111 -2.003 -6.894 298 2HG2 VAL 42 HG22 VAL 42 -4.832 -3.029 -8.299 299 3HG2 VAL 42 HG21 VAL 42 -3.588 -2.865 -7.066 300 H GLU 43 HN GLU 43 -6.158 -0.451 -6.075 301 HA GLU 43 HA GLU 43 -8.403 -1.164 -7.858 302 1HB GLU 43 HB2 GLU 43 -7.534 -2.371 -5.603 303 2HB GLU 43 HB1 GLU 43 -8.729 -1.297 -4.905 304 1HG GLU 43 HG2 GLU 43 -9.599 -2.699 -7.357 305 2HG GLU 43 HG1 GLU 43 -9.316 -3.740 -5.961 306 H SER 44 HN SER 44 -7.231 1.549 -6.276 307 HA SER 44 HA SER 44 -9.985 2.713 -6.072 308 1HB SER 44 HB2 SER 44 -9.332 3.912 -4.233 309 2HB SER 44 HB1 SER 44 -8.158 2.607 -4.082 310 HG SER 44 HG SER 44 -6.612 3.891 -4.863 311 H ASN 45 HN ASN 45 -7.967 2.486 -8.405 312 HA ASN 45 HA ASN 45 -7.298 3.784 -10.204 313 1HB ASN 45 HB2 ASN 45 -8.732 5.460 -10.931 314 2HB ASN 45 HB1 ASN 45 -9.804 4.469 -9.965 315 1HD2 ASN 45 HD22 ASN 45 -10.676 7.251 -8.002 316 2HD2 ASN 45 HD21 ASN 45 -11.140 5.788 -8.727 317 H GLY 46 HN GLY 46 -6.262 4.314 -7.296 318 1HA GLY 46 HA2 GLY 46 -4.363 5.502 -6.575 319 2HA GLY 46 HA1 GLY 46 -4.305 6.296 -8.141 320 H THR 47 HN THR 47 -7.391 6.636 -6.825 321 HA THR 47 HA THR 47 -6.902 9.467 -6.266 322 HB THR 47 HB THR 47 -9.025 8.597 -7.324 323 HG1 THR 47 HG1 THR 47 -9.469 9.874 -4.838 324 1HG2 THR 47 HG22 THR 47 -9.017 6.642 -5.564 325 2HG2 THR 47 HG21 THR 47 -9.902 7.799 -4.570 326 3HG2 THR 47 HG23 THR 47 -10.548 7.303 -6.135 327 H LEU 48 HN LEU 48 -6.389 6.691 -4.545 328 HA LEU 48 HA LEU 48 -7.333 7.503 -1.930 329 1HB LEU 48 HB2 LEU 48 -7.213 5.200 -2.090 330 2HB LEU 48 HB1 LEU 48 -5.853 5.250 -3.198 331 HG LEU 48 HG LEU 48 -4.856 6.241 -0.745 332 1HD1 LEU 48 HD11 LEU 48 -7.013 4.297 -0.436 333 2HD1 LEU 48 HD13 LEU 48 -5.517 3.891 0.402 334 3HD1 LEU 48 HD12 LEU 48 -6.324 5.426 0.732 335 1HD2 LEU 48 HD23 LEU 48 -4.268 4.302 -2.691 336 2HD2 LEU 48 HD22 LEU 48 -3.242 4.790 -1.342 337 3HD2 LEU 48 HD21 LEU 48 -4.346 3.426 -1.163 338 H THR 49 HN THR 49 -4.106 6.533 -2.735 339 HA THR 49 HA THR 49 -2.047 7.644 -2.611 340 HB THR 49 HB THR 49 -1.828 9.830 -1.930 341 HG1 THR 49 HG1 THR 49 -3.044 10.785 -0.427 342 1HG2 THR 49 HG23 THR 49 -3.961 9.211 -3.662 343 2HG2 THR 49 HG22 THR 49 -4.517 10.548 -2.656 344 3HG2 THR 49 HG21 THR 49 -3.037 10.712 -3.602 345 H LEU 50 HN LEU 50 -0.565 7.124 -1.065 346 HA LEU 50 HA LEU 50 -1.328 5.512 1.089 347 1HB LEU 50 HB2 LEU 50 0.889 5.361 0.299 348 2HB LEU 50 HB1 LEU 50 1.154 7.095 0.406 349 HG LEU 50 HG LEU 50 0.858 6.784 2.957 350 1HD1 LEU 50 HD11 LEU 50 0.860 3.992 1.924 351 2HD1 LEU 50 HD13 LEU 50 1.836 4.298 3.360 352 3HD1 LEU 50 HD12 LEU 50 0.107 4.647 3.377 353 1HD2 LEU 50 HD23 LEU 50 3.020 6.756 1.236 354 2HD2 LEU 50 HD22 LEU 50 3.112 6.917 2.990 355 3HD2 LEU 50 HD21 LEU 50 3.294 5.332 2.238 356 H SER 51 HN SER 51 -1.024 6.113 3.452 357 HA SER 51 HA SER 51 -1.947 8.856 3.986 358 1HB SER 51 HB2 SER 51 -3.110 7.921 5.767 359 2HB SER 51 HB1 SER 51 -3.437 6.778 4.556 360 HG SER 51 HG SER 51 -2.452 6.392 6.883 361 H HIS 52 HN HIS 52 -0.161 6.137 5.333 362 HA HIS 52 HA HIS 52 2.167 7.684 6.058 363 1HB HIS 52 HB2 HIS 52 1.935 7.571 8.484 364 2HB HIS 52 HB1 HIS 52 0.517 8.399 7.832 365 HD1 HIS 52 HD1 HIS 52 0.445 6.787 10.550 366 HD2 HIS 52 HD2 HIS 52 -0.789 5.307 6.842 367 HE1 HIS 52 HE1 HIS 52 -1.155 4.873 11.016 368 H PHE 53 HN PHE 53 3.848 6.226 6.822 369 HA PHE 53 HA PHE 53 3.399 3.465 6.020 370 1HB PHE 53 HB2 PHE 53 5.781 4.856 7.261 371 2HB PHE 53 HB1 PHE 53 5.767 3.157 6.787 372 HD1 PHE 53 HD2 PHE 53 5.437 6.634 5.534 373 HD2 PHE 53 HD1 PHE 53 5.899 2.494 4.485 374 HE1 PHE 53 HE2 PHE 53 5.902 7.281 3.186 375 HE2 PHE 53 HE1 PHE 53 6.362 3.141 2.137 376 HZ PHE 53 HZ PHE 53 6.364 5.534 1.487 377 H GLY 54 HN GLY 54 2.286 2.168 7.341 378 1HA GLY 54 HA2 GLY 54 2.874 0.872 9.529 379 2HA GLY 54 HA1 GLY 54 2.543 2.409 10.262 380 H LYS 55 HN LYS 55 0.903 0.748 11.219 381 HA LYS 55 HA LYS 55 -1.536 0.538 9.563 382 1HB LYS 55 HB2 LYS 55 -2.245 -0.351 12.087 383 2HB LYS 55 HB1 LYS 55 -1.708 -1.379 10.765 384 1HG LYS 55 HG2 LYS 55 0.560 -1.357 11.563 385 2HG LYS 55 HG1 LYS 55 0.196 -0.091 12.735 386 1HD LYS 55 HD2 LYS 55 -1.599 -1.848 13.584 387 2HD LYS 55 HD1 LYS 55 -0.508 -3.000 12.811 388 1HE LYS 55 HE2 LYS 55 0.541 -2.925 14.845 389 2HE LYS 55 HE1 LYS 55 1.298 -1.493 14.147 390 1HZ LYS 55 HZ3 LYS 55 -1.279 -1.008 15.343 391 2HZ LYS 55 HZ2 LYS 55 -0.098 -1.529 16.447 392 3HZ LYS 55 HZ1 LYS 55 0.170 -0.142 15.502 393 H CYS 56 HN CYS 56 -3.214 1.964 9.760 394 HA CYS 56 HA CYS 56 -3.039 4.463 10.902 395 1HB CYS 56 HB2 CYS 56 -5.369 2.672 10.338 396 2HB CYS 56 HB1 CYS 56 -5.656 4.163 11.236 No H/Q in entry = 396 Start of MODEL 6 Raw file had 401 H/Q atoms Start of MODEL 6 1 1H LEU 1 HT3 LEU 1 11.183 17.274 3.877 2 2H LEU 1 HT2 LEU 1 12.437 16.330 4.527 3 3H LEU 1 HT1 LEU 1 12.751 17.401 3.245 4 HA LEU 1 HA LEU 1 11.480 16.107 1.727 5 1HB LEU 1 HB2 LEU 1 13.698 15.006 3.273 6 2HB LEU 1 HB1 LEU 1 12.680 13.739 2.585 7 HG LEU 1 HG LEU 1 12.824 14.959 0.372 8 1HD1 LEU 1 HD13 LEU 1 13.502 17.146 1.422 9 2HD1 LEU 1 HD12 LEU 1 15.081 16.436 1.755 10 3HD1 LEU 1 HD11 LEU 1 14.541 16.643 0.089 11 1HD2 LEU 1 HD22 LEU 1 15.193 13.747 1.775 12 2HD2 LEU 1 HD21 LEU 1 14.203 13.068 0.483 13 3HD2 LEU 1 HD23 LEU 1 15.367 14.344 0.126 14 H ALA 2 HN ALA 2 9.811 14.634 1.374 15 HA ALA 2 HA ALA 2 8.787 13.083 3.686 16 1HB ALA 2 HB1 ALA 2 7.465 15.424 2.450 17 2HB ALA 2 HB3 ALA 2 6.436 14.005 2.646 18 3HB ALA 2 HB2 ALA 2 7.235 14.716 4.049 19 H ALA 3 HN ALA 3 7.271 13.917 0.578 20 HA ALA 3 HA ALA 3 6.584 12.531 -1.184 21 1HB ALA 3 HB3 ALA 3 9.287 12.157 -0.858 22 2HB ALA 3 HB2 ALA 3 8.677 10.507 -0.729 23 3HB ALA 3 HB1 ALA 3 8.333 11.464 -2.170 24 H VAL 4 HN VAL 4 4.728 11.930 0.249 25 HA VAL 4 HA VAL 4 4.940 9.309 1.587 26 HB VAL 4 HB VAL 4 2.518 9.750 2.146 27 1HG1 VAL 4 HG13 VAL 4 4.556 11.893 2.820 28 2HG1 VAL 4 HG12 VAL 4 3.036 11.655 3.682 29 3HG1 VAL 4 HG11 VAL 4 4.273 10.399 3.711 30 1HG2 VAL 4 HG23 VAL 4 2.829 11.647 0.057 31 2HG2 VAL 4 HG22 VAL 4 1.393 11.357 1.039 32 3HG2 VAL 4 HG21 VAL 4 2.576 12.566 1.540 33 H SER 5 HN SER 5 5.294 7.966 -0.289 34 HA SER 5 HA SER 5 2.790 7.186 -1.610 35 1HB SER 5 HB2 SER 5 4.662 7.365 -3.739 36 2HB SER 5 HB1 SER 5 3.153 8.253 -3.555 37 HG SER 5 HG SER 5 5.778 8.984 -2.888 38 H VAL 6 HN VAL 6 3.043 5.106 -2.741 39 HA VAL 6 HA VAL 6 5.543 3.665 -1.951 40 HB VAL 6 HB VAL 6 2.780 2.437 -2.041 41 1HG1 VAL 6 HG12 VAL 6 5.532 1.519 -1.439 42 2HG1 VAL 6 HG11 VAL 6 4.282 0.954 -0.331 43 3HG1 VAL 6 HG13 VAL 6 4.153 0.611 -2.057 44 1HG2 VAL 6 HG21 VAL 6 3.734 4.302 -0.165 45 2HG2 VAL 6 HG23 VAL 6 2.342 3.237 0.023 46 3HG2 VAL 6 HG22 VAL 6 3.926 2.729 0.609 47 H ASP 7 HN ASP 7 6.114 1.873 -3.391 48 HA ASP 7 HA ASP 7 5.794 2.477 -6.167 49 1HB ASP 7 HB2 ASP 7 7.704 1.170 -5.377 50 2HB ASP 7 HB1 ASP 7 6.627 -0.108 -4.811 51 H CYS 8 HN CYS 8 4.350 1.620 -7.714 52 HA CYS 8 HA CYS 8 2.527 -0.529 -6.969 53 1HB CYS 8 HB2 CYS 8 1.763 1.851 -6.034 54 2HB CYS 8 HB1 CYS 8 1.139 2.020 -7.668 55 H SER 9 HN SER 9 4.440 0.326 -9.161 56 HA SER 9 HA SER 9 2.618 0.548 -11.477 57 1HB SER 9 HB2 SER 9 4.843 1.810 -11.248 58 2HB SER 9 HB1 SER 9 5.623 0.264 -11.569 59 HG SER 9 HG SER 9 4.469 0.171 -13.526 60 H GLU 10 HN GLU 10 3.121 -1.965 -9.664 61 HA GLU 10 HA GLU 10 3.398 -3.815 -11.994 62 1HB GLU 10 HB2 GLU 10 4.592 -4.414 -9.285 63 2HB GLU 10 HB1 GLU 10 4.860 -5.271 -10.805 64 1HG GLU 10 HG2 GLU 10 6.758 -3.966 -10.802 65 2HG GLU 10 HG1 GLU 10 5.653 -2.832 -11.583 66 H TYR 11 HN TYR 11 1.628 -2.949 -9.193 67 HA TYR 11 HA TYR 11 0.493 -5.593 -8.787 68 1HB TYR 11 HB2 TYR 11 0.013 -2.873 -7.569 69 2HB TYR 11 HB1 TYR 11 -0.889 -4.298 -7.079 70 HD1 TYR 11 HD2 TYR 11 2.426 -2.670 -7.092 71 HD2 TYR 11 HD1 TYR 11 0.202 -6.138 -5.857 72 HE1 TYR 11 HE2 TYR 11 4.312 -3.367 -5.646 73 HE2 TYR 11 HE1 TYR 11 2.090 -6.815 -4.388 74 HH TYR 11 HH TYR 11 5.178 -5.492 -4.642 75 HA PRO 12 HA PRO 12 -1.723 -5.792 -7.643 76 1HB PRO 12 HB2 PRO 12 -3.355 -7.848 -8.470 77 2HB PRO 12 HB1 PRO 12 -3.966 -6.287 -7.888 78 1HG PRO 12 HG2 PRO 12 -3.732 -7.280 -10.714 79 2HG PRO 12 HG1 PRO 12 -4.962 -6.225 -9.993 80 1HD PRO 12 HD2 PRO 12 -2.839 -5.290 -11.526 81 2HD PRO 12 HD1 PRO 12 -3.728 -4.344 -10.380 82 H LYS 13 HN LYS 13 -0.541 -7.559 -6.980 83 HA LYS 13 HA LYS 13 0.908 -9.083 -9.104 84 1HB LYS 13 HB2 LYS 13 1.839 -7.613 -6.890 85 2HB LYS 13 HB1 LYS 13 2.011 -9.304 -6.427 86 1HG LYS 13 HG2 LYS 13 2.909 -9.316 -9.035 87 2HG LYS 13 HG1 LYS 13 3.485 -7.758 -8.443 88 1HD LYS 13 HD2 LYS 13 4.053 -9.422 -6.325 89 2HD LYS 13 HD1 LYS 13 4.351 -10.471 -7.712 90 1HE LYS 13 HE2 LYS 13 5.507 -7.687 -7.378 91 2HE LYS 13 HE1 LYS 13 6.380 -9.184 -7.046 92 1HZ LYS 13 HZ2 LYS 13 5.580 -9.747 -9.457 93 2HZ LYS 13 HZ1 LYS 13 5.528 -8.055 -9.609 94 3HZ LYS 13 HZ3 LYS 13 6.983 -8.823 -9.197 95 HA PRO 14 HA PRO 14 -1.145 -12.678 -7.553 96 1HB PRO 14 HB2 PRO 14 0.547 -14.567 -8.608 97 2HB PRO 14 HB1 PRO 14 -0.641 -13.667 -9.568 98 1HG PRO 14 HG2 PRO 14 2.319 -13.320 -9.437 99 2HG PRO 14 HG1 PRO 14 1.206 -12.960 -10.766 100 1HD PRO 14 HD2 PRO 14 2.332 -11.071 -9.023 101 2HD PRO 14 HD1 PRO 14 0.948 -10.791 -10.065 102 H ALA 15 HN ALA 15 1.377 -11.414 -6.105 103 HA ALA 15 HA ALA 15 1.469 -13.413 -3.991 104 1HB ALA 15 HB1 ALA 15 3.969 -12.816 -5.604 105 2HB ALA 15 HB3 ALA 15 3.936 -13.719 -4.090 106 3HB ALA 15 HB2 ALA 15 3.135 -14.368 -5.521 107 H CYS 16 HN CYS 16 1.039 -11.918 -2.404 108 HA CYS 16 HA CYS 16 2.212 -9.240 -2.481 109 1HB CYS 16 HB2 CYS 16 0.554 -10.681 -0.388 110 2HB CYS 16 HB1 CYS 16 1.084 -9.010 -0.238 111 H THR 17 HN THR 17 3.982 -8.530 -1.307 112 HA THR 17 HA THR 17 6.030 -10.246 -0.508 113 HB THR 17 HB THR 17 6.664 -8.310 1.108 114 HG1 THR 17 HG1 THR 17 5.464 -6.433 0.740 115 1HG2 THR 17 HG22 THR 17 7.041 -8.702 -1.580 116 2HG2 THR 17 HG21 THR 17 6.300 -7.102 -1.555 117 3HG2 THR 17 HG23 THR 17 7.782 -7.402 -0.648 118 H LEU 18 HN LEU 18 6.786 -10.456 1.928 119 HA LEU 18 HA LEU 18 4.371 -11.339 3.445 120 1HB LEU 18 HB2 LEU 18 7.227 -12.342 3.662 121 2HB LEU 18 HB1 LEU 18 5.844 -12.964 4.562 122 HG LEU 18 HG LEU 18 5.138 -12.939 1.796 123 1HD1 LEU 18 HD11 LEU 18 7.729 -12.936 1.634 124 2HD1 LEU 18 HD13 LEU 18 7.627 -14.579 2.266 125 3HD1 LEU 18 HD12 LEU 18 6.849 -14.172 0.735 126 1HD2 LEU 18 HD22 LEU 18 5.566 -14.940 3.987 127 2HD2 LEU 18 HD21 LEU 18 4.094 -14.563 3.090 128 3HD2 LEU 18 HD23 LEU 18 5.360 -15.534 2.339 129 H GLU 19 HN GLU 19 7.427 -9.556 3.690 130 HA GLU 19 HA GLU 19 7.624 -9.155 6.433 131 1HB GLU 19 HB2 GLU 19 8.717 -7.065 5.985 132 2HB GLU 19 HB1 GLU 19 9.113 -8.142 4.648 133 1HG GLU 19 HG2 GLU 19 6.652 -6.620 4.167 134 2HG GLU 19 HG1 GLU 19 8.059 -5.594 4.415 135 H TYR 20 HN TYR 20 6.566 -7.782 7.951 136 HA TYR 20 HA TYR 20 3.824 -7.091 7.119 137 1HB TYR 20 HB2 TYR 20 4.323 -8.362 9.252 138 2HB TYR 20 HB1 TYR 20 5.000 -6.864 9.893 139 HD1 TYR 20 HD2 TYR 20 2.054 -7.291 7.625 140 HD2 TYR 20 HD1 TYR 20 3.438 -6.213 11.548 141 HE1 TYR 20 HE2 TYR 20 -0.216 -6.488 8.201 142 HE2 TYR 20 HE1 TYR 20 1.163 -5.414 12.127 143 HH TYR 20 HH TYR 20 -0.878 -4.958 11.347 144 H ARG 21 HN ARG 21 3.732 -5.163 6.112 145 HA ARG 21 HA ARG 21 4.749 -2.796 7.616 146 1HB ARG 21 HB2 ARG 21 5.054 -3.406 4.668 147 2HB ARG 21 HB1 ARG 21 5.152 -1.761 5.297 148 1HG ARG 21 HG2 ARG 21 6.802 -3.979 6.494 149 2HG ARG 21 HG1 ARG 21 7.362 -3.097 5.073 150 1HD ARG 21 HD2 ARG 21 6.932 -0.956 6.403 151 2HD ARG 21 HD1 ARG 21 6.749 -1.989 7.821 152 HE ARG 21 HE ARG 21 9.088 -2.266 7.836 153 1HH1 ARG 21 HH21 ARG 21 10.233 -3.437 5.746 154 2HH1 ARG 21 HH22 ARG 21 10.824 -2.218 4.668 155 1HH2 ARG 21 HH11 ARG 21 8.870 0.305 6.021 156 2HH2 ARG 21 HH12 ARG 21 10.052 -0.101 4.823 157 HA PRO 22 HA PRO 22 0.261 -2.562 6.806 158 1HB PRO 22 HB2 PRO 22 -0.223 -1.169 9.154 159 2HB PRO 22 HB1 PRO 22 -0.224 -2.947 9.016 160 1HG PRO 22 HG2 PRO 22 1.864 -1.128 10.156 161 2HG PRO 22 HG1 PRO 22 1.465 -2.798 10.599 162 1HD PRO 22 HD2 PRO 22 3.657 -2.060 9.037 163 2HD PRO 22 HD1 PRO 22 2.933 -3.682 9.057 164 H LEU 23 HN LEU 23 -0.038 -1.005 5.213 165 HA LEU 23 HA LEU 23 0.915 1.750 5.822 166 1HB LEU 23 HB2 LEU 23 -0.215 0.772 3.198 167 2HB LEU 23 HB1 LEU 23 0.834 2.163 3.487 168 HG LEU 23 HG LEU 23 1.938 -0.419 4.400 169 1HD1 LEU 23 HD12 LEU 23 0.763 -1.077 2.316 170 2HD1 LEU 23 HD11 LEU 23 1.655 0.177 1.451 171 3HD1 LEU 23 HD13 LEU 23 2.518 -1.180 2.175 172 1HD2 LEU 23 HD22 LEU 23 2.801 2.175 3.651 173 2HD2 LEU 23 HD21 LEU 23 3.784 0.840 4.252 174 3HD2 LEU 23 HD23 LEU 23 3.529 1.036 2.518 175 H CYS 24 HN CYS 24 -0.584 3.074 6.672 176 HA CYS 24 HA CYS 24 -3.442 2.390 6.392 177 1HB CYS 24 HB2 CYS 24 -1.887 4.404 8.007 178 2HB CYS 24 HB1 CYS 24 -3.638 4.512 7.881 179 H GLY 25 HN GLY 25 -4.566 3.154 4.694 180 1HA GLY 25 HA2 GLY 25 -3.482 4.892 2.799 181 2HA GLY 25 HA1 GLY 25 -5.176 4.613 2.953 182 H SER 26 HN SER 26 -5.359 6.942 2.398 183 HA SER 26 HA SER 26 -4.659 8.789 4.608 184 1HB SER 26 HB2 SER 26 -4.412 9.362 2.108 185 2HB SER 26 HB1 SER 26 -6.167 9.506 2.085 186 HG SER 26 HG SER 26 -5.880 10.983 3.900 187 H ASP 27 HN ASP 27 -7.156 6.703 3.876 188 HA ASP 27 HA ASP 27 -9.249 8.491 5.001 189 1HB ASP 27 HB2 ASP 27 -10.832 6.749 4.288 190 2HB ASP 27 HB1 ASP 27 -9.801 7.227 2.941 191 H ASN 28 HN ASN 28 -7.324 5.674 5.695 192 HA ASN 28 HA ASN 28 -6.851 5.238 8.105 193 1HB ASN 28 HB2 ASN 28 -8.788 6.596 8.900 194 2HB ASN 28 HB1 ASN 28 -9.871 5.311 8.368 195 1HD2 ASN 28 HD22 ASN 28 -9.515 4.137 11.713 196 2HD2 ASN 28 HD21 ASN 28 -10.540 4.952 10.634 197 H LYS 29 HN LYS 29 -7.032 3.694 5.714 198 HA LYS 29 HA LYS 29 -8.331 1.203 6.741 199 1HB LYS 29 HB2 LYS 29 -7.923 0.467 4.256 200 2HB LYS 29 HB1 LYS 29 -9.279 1.531 4.627 201 1HG LYS 29 HG2 LYS 29 -7.829 3.492 4.062 202 2HG LYS 29 HG1 LYS 29 -6.565 2.366 3.564 203 1HD LYS 29 HD2 LYS 29 -7.907 3.127 1.627 204 2HD LYS 29 HD1 LYS 29 -8.086 1.390 1.889 205 1HE LYS 29 HE2 LYS 29 -10.030 2.882 3.445 206 2HE LYS 29 HE1 LYS 29 -10.160 3.267 1.730 207 1HZ LYS 29 HZ3 LYS 29 -10.054 0.505 2.809 208 2HZ LYS 29 HZ2 LYS 29 -11.495 1.323 2.434 209 3HZ LYS 29 HZ1 LYS 29 -10.374 0.965 1.208 210 H THR 30 HN THR 30 -6.928 -0.278 7.537 211 HA THR 30 HA THR 30 -4.048 0.080 7.047 212 HB THR 30 HB THR 30 -5.511 -1.957 8.750 213 HG1 THR 30 HG1 THR 30 -5.079 -0.577 10.404 214 1HG2 THR 30 HG21 THR 30 -2.620 -1.340 8.235 215 2HG2 THR 30 HG23 THR 30 -3.108 -1.907 9.832 216 3HG2 THR 30 HG22 THR 30 -3.412 -2.906 8.410 217 H TYR 31 HN TYR 31 -2.994 -0.964 5.469 218 HA TYR 31 HA TYR 31 -4.206 -3.457 4.353 219 1HB TYR 31 HB2 TYR 31 -2.349 -1.375 3.178 220 2HB TYR 31 HB1 TYR 31 -2.568 -2.955 2.427 221 HD1 TYR 31 HD1 TYR 31 -4.199 0.228 3.302 222 HD2 TYR 31 HD2 TYR 31 -4.705 -3.591 1.406 223 HE1 TYR 31 HE1 TYR 31 -6.309 1.016 2.274 224 HE2 TYR 31 HE2 TYR 31 -6.815 -2.802 0.376 225 HH TYR 31 HH TYR 31 -7.701 0.437 0.255 226 H GLY 32 HN GLY 32 -3.171 -5.319 4.875 227 1HA GLY 32 HA2 GLY 32 -1.277 -5.698 6.749 228 2HA GLY 32 HA1 GLY 32 -1.346 -6.771 5.366 229 H ASN 33 HN ASN 33 -0.293 -5.457 3.297 230 HA ASN 33 HA ASN 33 2.138 -4.068 4.258 231 1HB ASN 33 HB2 ASN 33 3.634 -5.481 2.926 232 2HB ASN 33 HB1 ASN 33 2.786 -6.420 4.126 233 1HD2 ASN 33 HD22 ASN 33 2.396 -8.482 1.170 234 2HD2 ASN 33 HD21 ASN 33 3.529 -8.136 2.383 235 H LYS 34 HN LYS 34 3.499 -4.002 1.868 236 HA LYS 34 HA LYS 34 2.194 -1.855 0.529 237 1HB LYS 34 HB2 LYS 34 4.117 -2.277 -1.113 238 2HB LYS 34 HB1 LYS 34 4.560 -1.881 0.535 239 1HG LYS 34 HG2 LYS 34 5.262 -4.034 1.006 240 2HG LYS 34 HG1 LYS 34 4.175 -4.767 -0.177 241 1HD LYS 34 HD2 LYS 34 6.691 -3.183 -0.793 242 2HD LYS 34 HD1 LYS 34 6.492 -4.926 -0.963 243 1HE LYS 34 HE2 LYS 34 5.972 -4.379 -3.122 244 2HE LYS 34 HE1 LYS 34 4.379 -4.066 -2.433 245 1HZ LYS 34 HZ2 LYS 34 5.949 -1.800 -2.015 246 2HZ LYS 34 HZ1 LYS 34 6.148 -2.251 -3.642 247 3HZ LYS 34 HZ3 LYS 34 4.594 -1.960 -3.028 248 H CYS 35 HN CYS 35 2.397 -5.337 -0.264 249 HA CYS 35 HA CYS 35 1.384 -5.015 -2.936 250 1HB CYS 35 HB2 CYS 35 2.376 -7.128 -2.346 251 2HB CYS 35 HB1 CYS 35 1.272 -7.332 -0.990 252 H ASN 36 HN ASN 36 -0.075 -4.997 0.219 253 HA ASN 36 HA ASN 36 -2.803 -5.339 -0.820 254 1HB ASN 36 HB2 ASN 36 -1.536 -5.028 1.876 255 2HB ASN 36 HB1 ASN 36 -3.256 -4.685 1.704 256 1HD2 ASN 36 HD22 ASN 36 -1.920 -8.539 1.378 257 2HD2 ASN 36 HD21 ASN 36 -0.813 -7.255 1.424 258 H PHE 37 HN PHE 37 -0.823 -2.677 0.499 259 HA PHE 37 HA PHE 37 -2.976 -0.725 0.372 260 1HB PHE 37 HB2 PHE 37 -0.921 -0.516 1.763 261 2HB PHE 37 HB1 PHE 37 0.008 -0.180 0.424 262 HD1 PHE 37 HD1 PHE 37 -3.233 1.059 1.818 263 HD2 PHE 37 HD2 PHE 37 0.413 1.852 -0.258 264 HE1 PHE 37 HE1 PHE 37 -3.883 3.453 1.624 265 HE2 PHE 37 HE2 PHE 37 -0.214 4.240 -0.479 266 HZ PHE 37 HZ PHE 37 -2.368 5.054 0.465 267 H CYS 38 HN CYS 38 -0.418 -1.765 -1.600 268 HA CYS 38 HA CYS 38 -0.675 0.349 -3.578 269 1HB CYS 38 HB2 CYS 38 1.458 -0.629 -3.598 270 2HB CYS 38 HB1 CYS 38 0.819 -2.268 -3.519 271 H ASN 39 HN ASN 39 -1.724 -3.097 -3.512 272 HA ASN 39 HA ASN 39 -2.898 -3.130 -6.074 273 1HB ASN 39 HB2 ASN 39 -3.865 -4.426 -3.496 274 2HB ASN 39 HB1 ASN 39 -4.539 -4.787 -5.086 275 1HD2 ASN 39 HD22 ASN 39 -2.026 -7.376 -4.868 276 2HD2 ASN 39 HD21 ASN 39 -3.641 -7.054 -4.457 277 H ALA 40 HN ALA 40 -4.242 -1.958 -2.989 278 HA ALA 40 HA ALA 40 -6.796 -1.161 -4.006 279 1HB ALA 40 HB3 ALA 40 -6.158 -1.313 -1.568 280 2HB ALA 40 HB2 ALA 40 -5.209 0.159 -1.776 281 3HB ALA 40 HB1 ALA 40 -6.959 0.198 -1.994 282 H VAL 41 HN VAL 41 -3.632 0.347 -3.987 283 HA VAL 41 HA VAL 41 -4.474 2.974 -4.830 284 HB VAL 41 HB VAL 41 -1.839 1.491 -4.961 285 1HG1 VAL 41 HG13 VAL 41 -2.465 4.352 -5.750 286 2HG1 VAL 41 HG12 VAL 41 -0.837 3.712 -5.525 287 3HG1 VAL 41 HG11 VAL 41 -1.865 3.077 -6.810 288 1HG2 VAL 41 HG21 VAL 41 -2.988 2.391 -2.776 289 2HG2 VAL 41 HG23 VAL 41 -1.271 2.690 -3.038 290 3HG2 VAL 41 HG22 VAL 41 -2.447 3.963 -3.364 291 H VAL 42 HN VAL 42 -3.399 0.075 -6.598 292 HA VAL 42 HA VAL 42 -3.592 1.473 -9.147 293 HB VAL 42 HB VAL 42 -1.786 -0.032 -9.059 294 1HG1 VAL 42 HG11 VAL 42 -3.669 -1.747 -7.538 295 2HG1 VAL 42 HG13 VAL 42 -2.441 -2.558 -8.510 296 3HG1 VAL 42 HG12 VAL 42 -1.961 -1.415 -7.255 297 1HG2 VAL 42 HG23 VAL 42 -4.080 -1.491 -10.372 298 2HG2 VAL 42 HG22 VAL 42 -3.053 -0.271 -11.126 299 3HG2 VAL 42 HG21 VAL 42 -2.372 -1.828 -10.650 300 H GLU 43 HN GLU 43 -5.759 -0.224 -7.126 301 HA GLU 43 HA GLU 43 -7.446 -1.100 -9.372 302 1HB GLU 43 HB2 GLU 43 -8.920 -1.856 -7.448 303 2HB GLU 43 HB1 GLU 43 -7.411 -2.697 -7.571 304 1HG GLU 43 HG2 GLU 43 -6.988 -2.112 -5.482 305 2HG GLU 43 HG1 GLU 43 -7.015 -0.416 -5.958 306 H SER 44 HN SER 44 -6.979 1.554 -7.264 307 HA SER 44 HA SER 44 -9.753 2.546 -7.744 308 1HB SER 44 HB2 SER 44 -9.238 2.677 -5.431 309 2HB SER 44 HB1 SER 44 -7.609 3.268 -5.746 310 HG SER 44 HG SER 44 -9.093 4.924 -5.101 311 H ASN 45 HN ASN 45 -7.516 2.559 -9.760 312 HA ASN 45 HA ASN 45 -6.833 4.054 -11.440 313 1HB ASN 45 HB2 ASN 45 -9.104 5.384 -10.171 314 2HB ASN 45 HB1 ASN 45 -7.890 6.534 -10.712 315 1HD2 ASN 45 HD22 ASN 45 -10.223 4.751 -13.448 316 2HD2 ASN 45 HD21 ASN 45 -10.510 4.635 -11.779 317 H GLY 46 HN GLY 46 -5.865 4.008 -8.390 318 1HA GLY 46 HA2 GLY 46 -3.926 4.847 -7.371 319 2HA GLY 46 HA1 GLY 46 -3.564 5.718 -8.853 320 H THR 47 HN THR 47 -6.716 6.257 -7.653 321 HA THR 47 HA THR 47 -6.044 9.035 -7.021 322 HB THR 47 HB THR 47 -8.204 8.229 -8.153 323 HG1 THR 47 HG1 THR 47 -7.754 10.175 -6.405 324 1HG2 THR 47 HG22 THR 47 -8.337 6.578 -5.951 325 2HG2 THR 47 HG21 THR 47 -9.480 7.856 -5.538 326 3HG2 THR 47 HG23 THR 47 -9.683 6.938 -7.030 327 H LEU 48 HN LEU 48 -6.124 6.085 -5.320 328 HA LEU 48 HA LEU 48 -6.874 7.157 -2.740 329 1HB LEU 48 HB2 LEU 48 -7.332 4.854 -3.059 330 2HB LEU 48 HB1 LEU 48 -5.743 4.549 -3.755 331 HG LEU 48 HG LEU 48 -5.199 5.581 -1.224 332 1HD1 LEU 48 HD11 LEU 48 -7.693 5.159 -0.857 333 2HD1 LEU 48 HD13 LEU 48 -7.288 3.444 -0.940 334 3HD1 LEU 48 HD12 LEU 48 -6.578 4.459 0.317 335 1HD2 LEU 48 HD23 LEU 48 -4.815 3.173 -2.743 336 2HD2 LEU 48 HD22 LEU 48 -3.829 3.807 -1.425 337 3HD2 LEU 48 HD21 LEU 48 -5.197 2.750 -1.073 338 H THR 49 HN THR 49 -5.526 8.281 -1.461 339 HA THR 49 HA THR 49 -2.575 7.918 -1.820 340 HB THR 49 HB THR 49 -2.231 10.193 -1.442 341 HG1 THR 49 HG1 THR 49 -3.148 10.689 0.400 342 1HG2 THR 49 HG23 THR 49 -4.986 9.964 -2.671 343 2HG2 THR 49 HG22 THR 49 -4.094 11.484 -2.591 344 3HG2 THR 49 HG21 THR 49 -3.442 10.126 -3.508 345 H LEU 50 HN LEU 50 -1.370 7.877 0.247 346 HA LEU 50 HA LEU 50 -3.163 6.921 2.392 347 1HB LEU 50 HB2 LEU 50 -1.651 5.296 2.718 348 2HB LEU 50 HB1 LEU 50 -0.856 5.859 1.261 349 HG LEU 50 HG LEU 50 -0.119 7.308 3.750 350 1HD1 LEU 50 HD11 LEU 50 0.077 4.387 3.386 351 2HD1 LEU 50 HD13 LEU 50 1.544 5.200 3.930 352 3HD1 LEU 50 HD12 LEU 50 0.058 5.342 4.870 353 1HD2 LEU 50 HD22 LEU 50 1.173 6.272 1.239 354 2HD2 LEU 50 HD21 LEU 50 1.161 7.916 1.879 355 3HD2 LEU 50 HD23 LEU 50 2.174 6.685 2.631 356 H SER 51 HN SER 51 -2.122 7.366 4.714 357 HA SER 51 HA SER 51 -1.503 10.278 4.765 358 1HB SER 51 HB2 SER 51 -3.461 8.667 6.259 359 2HB SER 51 HB1 SER 51 -2.374 9.549 7.279 360 HG SER 51 HG SER 51 -4.031 10.920 6.797 361 H HIS 52 HN HIS 52 -0.886 7.137 6.334 362 HA HIS 52 HA HIS 52 1.837 8.066 6.982 363 1HB HIS 52 HB2 HIS 52 1.619 7.575 9.364 364 2HB HIS 52 HB1 HIS 52 0.426 8.786 8.900 365 HD1 HIS 52 HD1 HIS 52 0.551 6.035 10.996 366 HD2 HIS 52 HD2 HIS 52 -2.087 7.027 7.913 367 HE1 HIS 52 HE1 HIS 52 -1.572 4.719 11.412 368 H PHE 53 HN PHE 53 3.273 6.391 6.918 369 HA PHE 53 HA PHE 53 2.345 3.770 6.095 370 1HB PHE 53 HB2 PHE 53 5.118 4.626 6.977 371 2HB PHE 53 HB1 PHE 53 4.704 3.171 6.074 372 HD1 PHE 53 HD2 PHE 53 4.786 6.883 5.925 373 HD2 PHE 53 HD1 PHE 53 4.318 3.235 3.709 374 HE1 PHE 53 HE2 PHE 53 4.939 8.153 3.801 375 HE2 PHE 53 HE1 PHE 53 4.471 4.504 1.585 376 HZ PHE 53 HZ PHE 53 4.782 6.964 1.632 377 H GLY 54 HN GLY 54 1.444 2.435 7.565 378 1HA GLY 54 HA2 GLY 54 2.528 1.034 9.565 379 2HA GLY 54 HA1 GLY 54 2.219 2.549 10.384 380 H LYS 55 HN LYS 55 0.807 0.767 11.537 381 HA LYS 55 HA LYS 55 -1.720 0.206 10.276 382 1HB LYS 55 HB2 LYS 55 -0.837 -1.461 11.759 383 2HB LYS 55 HB1 LYS 55 -0.435 -0.245 12.964 384 1HG LYS 55 HG2 LYS 55 -2.412 -0.311 13.865 385 2HG LYS 55 HG1 LYS 55 -3.191 -0.099 12.310 386 1HD LYS 55 HD2 LYS 55 -3.851 -2.257 12.345 387 2HD LYS 55 HD1 LYS 55 -2.157 -2.747 12.367 388 1HE LYS 55 HE2 LYS 55 -2.131 -2.508 14.832 389 2HE LYS 55 HE1 LYS 55 -3.838 -2.066 14.797 390 1HZ LYS 55 HZ2 LYS 55 -3.618 -4.391 13.328 391 2HZ LYS 55 HZ1 LYS 55 -2.663 -4.640 14.712 392 3HZ LYS 55 HZ3 LYS 55 -4.297 -4.217 14.876 393 H CYS 56 HN CYS 56 -3.685 1.176 10.991 394 HA CYS 56 HA CYS 56 -3.373 3.958 11.778 395 1HB CYS 56 HB2 CYS 56 -6.068 2.702 11.526 396 2HB CYS 56 HB1 CYS 56 -5.506 4.273 10.968 No H/Q in entry = 396 Start of MODEL 7 Raw file had 401 H/Q atoms Start of MODEL 7 1 1H LEU 1 HT3 LEU 1 13.249 9.353 -3.190 2 2H LEU 1 HT2 LEU 1 13.268 7.772 -3.805 3 3H LEU 1 HT1 LEU 1 11.814 8.461 -3.270 4 HA LEU 1 HA LEU 1 12.430 7.032 -1.564 5 1HB LEU 1 HB2 LEU 1 14.761 7.246 -0.536 6 2HB LEU 1 HB1 LEU 1 14.670 6.468 -2.110 7 HG LEU 1 HG LEU 1 16.545 8.147 -1.844 8 1HD1 LEU 1 HD11 LEU 1 15.069 7.516 -4.030 9 2HD1 LEU 1 HD13 LEU 1 14.867 9.268 -4.008 10 3HD1 LEU 1 HD12 LEU 1 16.481 8.568 -4.075 11 1HD2 LEU 1 HD23 LEU 1 15.024 9.763 -0.544 12 2HD2 LEU 1 HD22 LEU 1 16.098 10.471 -1.751 13 3HD2 LEU 1 HD21 LEU 1 14.390 10.244 -2.115 14 H ALA 2 HN ALA 2 11.514 9.872 -1.919 15 HA ALA 2 HA ALA 2 12.059 10.765 0.885 16 1HB ALA 2 HB1 ALA 2 12.664 12.145 -1.477 17 2HB ALA 2 HB3 ALA 2 11.186 12.903 -0.884 18 3HB ALA 2 HB2 ALA 2 12.612 12.824 0.150 19 H ALA 3 HN ALA 3 10.173 12.581 1.328 20 HA ALA 3 HA ALA 3 7.899 12.767 1.890 21 1HB ALA 3 HB1 ALA 3 7.738 11.743 -0.957 22 2HB ALA 3 HB3 ALA 3 6.329 12.278 -0.042 23 3HB ALA 3 HB2 ALA 3 7.624 13.418 -0.414 24 H VAL 4 HN VAL 4 5.738 11.353 1.849 25 HA VAL 4 HA VAL 4 6.565 8.566 2.556 26 HB VAL 4 HB VAL 4 4.445 8.622 3.977 27 1HG1 VAL 4 HG12 VAL 4 6.968 10.130 4.418 28 2HG1 VAL 4 HG11 VAL 4 5.660 10.447 5.558 29 3HG1 VAL 4 HG13 VAL 4 6.273 8.806 5.351 30 1HG2 VAL 4 HG21 VAL 4 3.769 10.807 2.601 31 2HG2 VAL 4 HG23 VAL 4 3.273 10.599 4.281 32 3HG2 VAL 4 HG22 VAL 4 4.668 11.606 3.890 33 H SER 5 HN SER 5 6.238 7.897 0.316 34 HA SER 5 HA SER 5 3.381 7.336 -0.251 35 1HB SER 5 HB2 SER 5 5.108 9.151 -1.800 36 2HB SER 5 HB1 SER 5 4.318 7.912 -2.771 37 HG SER 5 HG SER 5 2.692 9.252 -2.641 38 H VAL 6 HN VAL 6 3.111 5.486 -1.649 39 HA VAL 6 HA VAL 6 5.603 3.849 -1.911 40 HB VAL 6 HB VAL 6 2.864 2.628 -1.928 41 1HG1 VAL 6 HG13 VAL 6 5.165 1.455 -2.296 42 2HG1 VAL 6 HG12 VAL 6 5.353 1.638 -0.552 43 3HG1 VAL 6 HG11 VAL 6 4.003 0.705 -1.201 44 1HG2 VAL 6 HG22 VAL 6 2.960 4.226 0.010 45 2HG2 VAL 6 HG21 VAL 6 2.828 2.537 0.501 46 3HG2 VAL 6 HG23 VAL 6 4.384 3.364 0.592 47 H ASP 7 HN ASP 7 5.866 2.639 -3.867 48 HA ASP 7 HA ASP 7 4.388 3.808 -6.166 49 1HB ASP 7 HB2 ASP 7 6.947 3.706 -6.066 50 2HB ASP 7 HB1 ASP 7 6.784 1.963 -6.288 51 H CYS 8 HN CYS 8 2.838 2.630 -7.185 52 HA CYS 8 HA CYS 8 2.981 -0.334 -7.054 53 1HB CYS 8 HB2 CYS 8 0.342 1.040 -6.588 54 2HB CYS 8 HB1 CYS 8 0.813 -0.610 -6.190 55 H SER 9 HN SER 9 3.681 0.986 -9.299 56 HA SER 9 HA SER 9 1.305 1.322 -11.022 57 1HB SER 9 HB2 SER 9 3.812 2.499 -10.998 58 2HB SER 9 HB1 SER 9 3.926 1.361 -12.337 59 HG SER 9 HG SER 9 1.576 2.825 -12.155 60 H GLU 10 HN GLU 10 2.424 -1.344 -9.868 61 HA GLU 10 HA GLU 10 2.232 -2.803 -12.462 62 1HB GLU 10 HB2 GLU 10 4.061 -4.262 -11.865 63 2HB GLU 10 HB1 GLU 10 4.621 -2.598 -11.718 64 1HG GLU 10 HG2 GLU 10 3.457 -3.982 -9.319 65 2HG GLU 10 HG1 GLU 10 5.130 -4.288 -9.781 66 H TYR 11 HN TYR 11 0.839 -2.295 -9.601 67 HA TYR 11 HA TYR 11 0.326 -5.036 -8.770 68 1HB TYR 11 HB2 TYR 11 -0.528 -2.289 -7.863 69 2HB TYR 11 HB1 TYR 11 -1.244 -3.734 -7.162 70 HD1 TYR 11 HD1 TYR 11 0.167 -5.377 -5.936 71 HD2 TYR 11 HD2 TYR 11 1.783 -1.712 -7.479 72 HE1 TYR 11 HE1 TYR 11 2.198 -5.688 -4.539 73 HE2 TYR 11 HE2 TYR 11 3.807 -2.011 -6.077 74 HH TYR 11 HH TYR 11 4.975 -3.539 -4.838 75 HA PRO 12 HA PRO 12 -1.611 -5.453 -7.352 76 1HB PRO 12 HB2 PRO 12 -3.009 -7.808 -7.546 77 2HB PRO 12 HB1 PRO 12 -3.761 -6.257 -7.136 78 1HG PRO 12 HG2 PRO 12 -3.855 -7.762 -9.715 79 2HG PRO 12 HG1 PRO 12 -5.042 -6.643 -9.025 80 1HD PRO 12 HD2 PRO 12 -3.182 -6.015 -11.045 81 2HD PRO 12 HD1 PRO 12 -4.127 -4.869 -10.139 82 H LYS 13 HN LYS 13 -0.968 -7.897 -6.662 83 HA LYS 13 HA LYS 13 0.821 -9.050 -8.750 84 1HB LYS 13 HB2 LYS 13 1.648 -7.578 -6.438 85 2HB LYS 13 HB1 LYS 13 2.094 -9.267 -6.200 86 1HG LYS 13 HG2 LYS 13 3.216 -9.299 -8.387 87 2HG LYS 13 HG1 LYS 13 2.747 -7.618 -8.655 88 1HD LYS 13 HD2 LYS 13 4.044 -6.919 -6.691 89 2HD LYS 13 HD1 LYS 13 4.494 -8.596 -6.378 90 1HE LYS 13 HE2 LYS 13 6.351 -7.812 -7.565 91 2HE LYS 13 HE1 LYS 13 5.380 -8.539 -8.845 92 1HZ LYS 13 HZ1 LYS 13 5.274 -5.669 -8.100 93 2HZ LYS 13 HZ3 LYS 13 6.208 -6.286 -9.374 94 3HZ LYS 13 HZ2 LYS 13 4.514 -6.408 -9.427 95 HA PRO 14 HA PRO 14 -0.940 -12.778 -7.135 96 1HB PRO 14 HB2 PRO 14 0.727 -14.525 -8.443 97 2HB PRO 14 HB1 PRO 14 -0.608 -13.666 -9.232 98 1HG PRO 14 HG2 PRO 14 2.323 -13.158 -9.420 99 2HG PRO 14 HG1 PRO 14 1.045 -12.801 -10.593 100 1HD PRO 14 HD2 PRO 14 2.277 -10.928 -8.889 101 2HD PRO 14 HD1 PRO 14 0.781 -10.680 -9.776 102 H ALA 15 HN ALA 15 1.665 -11.418 -5.932 103 HA ALA 15 HA ALA 15 2.141 -13.533 -3.962 104 1HB ALA 15 HB3 ALA 15 4.100 -12.866 -6.105 105 2HB ALA 15 HB2 ALA 15 4.746 -13.061 -4.474 106 3HB ALA 15 HB1 ALA 15 3.858 -14.381 -5.236 107 H CYS 16 HN CYS 16 1.609 -12.122 -2.292 108 HA CYS 16 HA CYS 16 2.801 -9.419 -2.247 109 1HB CYS 16 HB2 CYS 16 0.885 -10.812 -0.352 110 2HB CYS 16 HB1 CYS 16 1.426 -9.145 -0.179 111 H THR 17 HN THR 17 4.547 -8.876 -0.996 112 HA THR 17 HA THR 17 6.316 -10.753 0.079 113 HB THR 17 HB THR 17 6.793 -8.654 1.731 114 HG1 THR 17 HG1 THR 17 5.037 -7.461 1.117 115 1HG2 THR 17 HG21 THR 17 7.554 -9.402 -1.017 116 2HG2 THR 17 HG23 THR 17 7.864 -7.716 -0.606 117 3HG2 THR 17 HG22 THR 17 8.573 -9.005 0.366 118 H LEU 18 HN LEU 18 6.831 -10.993 2.520 119 HA LEU 18 HA LEU 18 4.244 -11.529 3.895 120 1HB LEU 18 HB2 LEU 18 6.968 -12.564 4.714 121 2HB LEU 18 HB1 LEU 18 5.386 -13.189 5.180 122 HG LEU 18 HG LEU 18 5.403 -13.220 2.365 123 1HD1 LEU 18 HD13 LEU 18 8.047 -13.986 3.585 124 2HD1 LEU 18 HD12 LEU 18 7.460 -14.815 2.144 125 3HD1 LEU 18 HD11 LEU 18 7.733 -13.073 2.110 126 1HD2 LEU 18 HD22 LEU 18 4.650 -14.859 4.381 127 2HD2 LEU 18 HD21 LEU 18 4.788 -15.405 2.710 128 3HD2 LEU 18 HD23 LEU 18 6.104 -15.702 3.847 129 H GLU 19 HN GLU 19 7.295 -9.783 4.223 130 HA GLU 19 HA GLU 19 7.360 -9.112 6.911 131 1HB GLU 19 HB2 GLU 19 7.775 -7.298 4.517 132 2HB GLU 19 HB1 GLU 19 8.182 -6.838 6.171 133 1HG GLU 19 HG2 GLU 19 10.103 -8.010 6.088 134 2HG GLU 19 HG1 GLU 19 9.246 -9.462 5.566 135 H TYR 20 HN TYR 20 5.896 -8.184 8.293 136 HA TYR 20 HA TYR 20 3.357 -7.245 7.206 137 1HB TYR 20 HB2 TYR 20 3.577 -8.554 9.357 138 2HB TYR 20 HB1 TYR 20 4.273 -7.104 10.085 139 HD1 TYR 20 HD2 TYR 20 1.526 -7.407 7.561 140 HD2 TYR 20 HD1 TYR 20 2.616 -6.310 11.571 141 HE1 TYR 20 HE2 TYR 20 -0.747 -6.489 7.924 142 HE2 TYR 20 HE1 TYR 20 0.341 -5.393 11.936 143 HH TYR 20 HH TYR 20 -1.945 -5.051 9.319 144 H ARG 21 HN ARG 21 4.079 -5.385 6.014 145 HA ARG 21 HA ARG 21 4.810 -3.052 7.740 146 1HB ARG 21 HB2 ARG 21 5.073 -3.069 4.736 147 2HB ARG 21 HB1 ARG 21 5.950 -2.096 5.915 148 1HG ARG 21 HG2 ARG 21 7.389 -3.842 6.488 149 2HG ARG 21 HG1 ARG 21 6.259 -5.085 5.951 150 1HD ARG 21 HD2 ARG 21 7.892 -5.072 4.255 151 2HD ARG 21 HD1 ARG 21 6.600 -4.075 3.587 152 HE ARG 21 HE ARG 21 8.521 -2.469 5.037 153 1HH1 ARG 21 HH11 ARG 21 7.507 -1.238 2.698 154 2HH1 ARG 21 HH12 ARG 21 8.705 -1.516 1.478 155 1HH2 ARG 21 HH21 ARG 21 10.237 -4.107 3.198 156 2HH2 ARG 21 HH22 ARG 21 10.249 -3.142 1.760 157 HA PRO 22 HA PRO 22 0.406 -2.675 6.451 158 1HB PRO 22 HB2 PRO 22 -0.313 -1.377 8.786 159 2HB PRO 22 HB1 PRO 22 -0.351 -3.139 8.561 160 1HG PRO 22 HG2 PRO 22 1.671 -1.453 9.998 161 2HG PRO 22 HG1 PRO 22 1.134 -3.106 10.350 162 1HD PRO 22 HD2 PRO 22 3.532 -2.503 9.092 163 2HD PRO 22 HD1 PRO 22 2.678 -4.050 8.905 164 H LEU 23 HN LEU 23 -0.184 -0.999 5.184 165 HA LEU 23 HA LEU 23 0.982 1.679 5.817 166 1HB LEU 23 HB2 LEU 23 0.026 0.773 3.105 167 2HB LEU 23 HB1 LEU 23 1.068 2.145 3.493 168 HG LEU 23 HG LEU 23 2.144 -0.363 4.521 169 1HD1 LEU 23 HD11 LEU 23 0.930 -1.181 2.481 170 2HD1 LEU 23 HD13 LEU 23 1.911 -0.079 1.518 171 3HD1 LEU 23 HD12 LEU 23 2.676 -1.397 2.408 172 1HD2 LEU 23 HD22 LEU 23 3.163 1.717 2.568 173 2HD2 LEU 23 HD21 LEU 23 3.394 1.744 4.317 174 3HD2 LEU 23 HD23 LEU 23 4.144 0.475 3.348 175 H CYS 24 HN CYS 24 -0.466 3.168 6.402 176 HA CYS 24 HA CYS 24 -3.334 2.602 6.258 177 1HB CYS 24 HB2 CYS 24 -2.664 3.759 8.224 178 2HB CYS 24 HB1 CYS 24 -1.648 4.855 7.316 179 H GLY 25 HN GLY 25 -4.746 3.440 4.738 180 1HA GLY 25 HA2 GLY 25 -3.693 4.719 2.365 181 2HA GLY 25 HA1 GLY 25 -5.340 4.466 2.710 182 H SER 26 HN SER 26 -5.167 6.879 1.706 183 HA SER 26 HA SER 26 -4.535 8.773 3.913 184 1HB SER 26 HB2 SER 26 -3.880 9.490 1.701 185 2HB SER 26 HB1 SER 26 -5.496 9.193 1.070 186 HG SER 26 HG SER 26 -4.791 11.440 1.777 187 H ASP 27 HN ASP 27 -6.814 6.784 3.986 188 HA ASP 27 HA ASP 27 -8.916 8.731 4.759 189 1HB ASP 27 HB2 ASP 27 -10.646 7.513 3.598 190 2HB ASP 27 HB1 ASP 27 -9.372 7.848 2.423 191 H ASN 28 HN ASN 28 -6.913 6.570 5.874 192 HA ASN 28 HA ASN 28 -6.970 5.435 7.955 193 1HB ASN 28 HB2 ASN 28 -9.120 6.830 8.359 194 2HB ASN 28 HB1 ASN 28 -9.977 5.386 7.827 195 1HD2 ASN 28 HD22 ASN 28 -9.381 3.612 10.830 196 2HD2 ASN 28 HD21 ASN 28 -10.052 3.575 9.270 197 H LYS 29 HN LYS 29 -7.042 4.259 5.219 198 HA LYS 29 HA LYS 29 -8.442 1.685 5.806 199 1HB LYS 29 HB2 LYS 29 -8.556 3.176 3.537 200 2HB LYS 29 HB1 LYS 29 -7.211 2.104 3.144 201 1HG LYS 29 HG2 LYS 29 -8.562 0.143 3.583 202 2HG LYS 29 HG1 LYS 29 -9.886 1.138 4.188 203 1HD LYS 29 HD2 LYS 29 -8.837 1.575 1.404 204 2HD LYS 29 HD1 LYS 29 -9.977 0.267 1.720 205 1HE LYS 29 HE2 LYS 29 -11.105 2.402 3.071 206 2HE LYS 29 HE1 LYS 29 -10.444 3.158 1.621 207 1HZ LYS 29 HZ1 LYS 29 -11.564 1.422 0.308 208 2HZ LYS 29 HZ3 LYS 29 -12.282 0.829 1.726 209 3HZ LYS 29 HZ2 LYS 29 -12.655 2.393 1.176 210 H THR 30 HN THR 30 -6.861 0.720 7.152 211 HA THR 30 HA THR 30 -4.051 0.675 6.493 212 HB THR 30 HB THR 30 -5.772 -0.941 8.382 213 HG1 THR 30 HG1 THR 30 -5.325 0.834 9.412 214 1HG2 THR 30 HG21 THR 30 -3.114 -1.588 7.338 215 2HG2 THR 30 HG23 THR 30 -3.120 -1.412 9.093 216 3HG2 THR 30 HG22 THR 30 -4.199 -2.572 8.319 217 H TYR 31 HN TYR 31 -2.861 -0.872 5.430 218 HA TYR 31 HA TYR 31 -4.365 -3.140 4.200 219 1HB TYR 31 HB2 TYR 31 -2.413 -1.210 2.986 220 2HB TYR 31 HB1 TYR 31 -2.488 -2.862 2.369 221 HD1 TYR 31 HD1 TYR 31 -4.628 0.100 3.168 222 HD2 TYR 31 HD2 TYR 31 -4.209 -3.509 0.883 223 HE1 TYR 31 HE1 TYR 31 -6.685 0.661 1.901 224 HE2 TYR 31 HE2 TYR 31 -6.263 -2.952 -0.383 225 HH TYR 31 HH TYR 31 -8.424 -1.445 0.194 226 H GLY 32 HN GLY 32 -3.374 -5.137 4.419 227 1HA GLY 32 HA2 GLY 32 -1.750 -5.714 6.513 228 2HA GLY 32 HA1 GLY 32 -1.700 -6.695 5.066 229 H ASN 33 HN ASN 33 -0.424 -5.200 3.216 230 HA ASN 33 HA ASN 33 1.905 -3.929 4.467 231 1HB ASN 33 HB2 ASN 33 3.549 -5.408 3.342 232 2HB ASN 33 HB1 ASN 33 2.578 -6.257 4.511 233 1HD2 ASN 33 HD22 ASN 33 2.450 -8.525 1.686 234 2HD2 ASN 33 HD21 ASN 33 3.469 -8.093 2.971 235 H LYS 34 HN LYS 34 3.532 -4.137 2.078 236 HA LYS 34 HA LYS 34 2.427 -1.925 0.627 237 1HB LYS 34 HB2 LYS 34 4.432 -2.516 -0.902 238 2HB LYS 34 HB1 LYS 34 4.771 -1.955 0.724 239 1HG LYS 34 HG2 LYS 34 5.606 -3.975 1.363 240 2HG LYS 34 HG1 LYS 34 4.381 -4.872 0.469 241 1HD LYS 34 HD2 LYS 34 6.798 -3.508 -0.754 242 2HD LYS 34 HD1 LYS 34 6.627 -5.244 -0.487 243 1HE LYS 34 HE2 LYS 34 4.298 -4.548 -1.850 244 2HE LYS 34 HE1 LYS 34 5.552 -3.589 -2.638 245 1HZ LYS 34 HZ1 LYS 34 6.759 -5.971 -2.352 246 2HZ LYS 34 HZ3 LYS 34 5.155 -6.449 -2.624 247 3HZ LYS 34 HZ2 LYS 34 5.951 -5.466 -3.759 248 H CYS 35 HN CYS 35 2.717 -5.405 -0.129 249 HA CYS 35 HA CYS 35 1.873 -5.143 -2.829 250 1HB CYS 35 HB2 CYS 35 2.896 -7.207 -2.100 251 2HB CYS 35 HB1 CYS 35 1.637 -7.452 -0.890 252 H ASN 36 HN ASN 36 0.058 -5.435 0.196 253 HA ASN 36 HA ASN 36 -2.500 -5.686 -1.196 254 1HB ASN 36 HB2 ASN 36 -1.647 -5.361 1.669 255 2HB ASN 36 HB1 ASN 36 -3.330 -5.084 1.228 256 1HD2 ASN 36 HD22 ASN 36 -1.825 -8.875 1.192 257 2HD2 ASN 36 HD21 ASN 36 -0.801 -7.542 1.420 258 H PHE 37 HN PHE 37 -0.969 -3.126 0.774 259 HA PHE 37 HA PHE 37 -2.860 -1.080 0.395 260 1HB PHE 37 HB2 PHE 37 -0.743 -1.005 1.755 261 2HB PHE 37 HB1 PHE 37 0.129 -0.588 0.372 262 HD1 PHE 37 HD1 PHE 37 -2.940 0.528 2.168 263 HD2 PHE 37 HD2 PHE 37 0.342 1.469 -0.390 264 HE1 PHE 37 HE1 PHE 37 -3.662 2.872 2.139 265 HE2 PHE 37 HE2 PHE 37 -0.354 3.836 -0.452 266 HZ PHE 37 HZ PHE 37 -2.360 4.579 0.819 267 H CYS 38 HN CYS 38 -0.411 -2.298 -1.612 268 HA CYS 38 HA CYS 38 -0.567 -0.150 -3.573 269 1HB CYS 38 HB2 CYS 38 0.815 -2.809 -3.440 270 2HB CYS 38 HB1 CYS 38 0.618 -2.037 -5.007 271 H ASN 39 HN ASN 39 -1.936 -3.431 -3.266 272 HA ASN 39 HA ASN 39 -3.109 -3.619 -5.838 273 1HB ASN 39 HB2 ASN 39 -4.232 -4.582 -3.176 274 2HB ASN 39 HB1 ASN 39 -4.803 -5.096 -4.760 275 1HD2 ASN 39 HD22 ASN 39 -1.076 -6.306 -4.932 276 2HD2 ASN 39 HD21 ASN 39 -1.615 -4.760 -5.350 277 H ALA 40 HN ALA 40 -4.128 -1.863 -2.947 278 HA ALA 40 HA ALA 40 -6.720 -1.107 -3.976 279 1HB ALA 40 HB3 ALA 40 -5.862 -1.003 -1.535 280 2HB ALA 40 HB2 ALA 40 -5.104 0.516 -2.006 281 3HB ALA 40 HB1 ALA 40 -6.857 0.339 -2.099 282 H VAL 41 HN VAL 41 -3.581 0.557 -3.770 283 HA VAL 41 HA VAL 41 -4.205 2.983 -5.005 284 HB VAL 41 HB VAL 41 -1.731 1.276 -5.428 285 1HG1 VAL 41 HG11 VAL 41 -2.080 3.140 -7.081 286 2HG1 VAL 41 HG13 VAL 41 -2.071 4.273 -5.729 287 3HG1 VAL 41 HG12 VAL 41 -0.630 3.324 -6.093 288 1HG2 VAL 41 HG21 VAL 41 -2.650 3.129 -3.255 289 2HG2 VAL 41 HG23 VAL 41 -1.739 1.624 -3.132 290 3HG2 VAL 41 HG22 VAL 41 -0.934 3.101 -3.660 291 H VAL 42 HN VAL 42 -2.996 0.071 -6.672 292 HA VAL 42 HA VAL 42 -3.472 1.071 -9.287 293 HB VAL 42 HB VAL 42 -1.842 -0.665 -8.908 294 1HG1 VAL 42 HG11 VAL 42 -4.038 -1.891 -7.404 295 2HG1 VAL 42 HG13 VAL 42 -3.146 -3.023 -8.420 296 3HG1 VAL 42 HG12 VAL 42 -2.296 -2.069 -7.205 297 1HG2 VAL 42 HG23 VAL 42 -3.952 -0.842 -10.784 298 2HG2 VAL 42 HG22 VAL 42 -2.309 -1.463 -10.939 299 3HG2 VAL 42 HG21 VAL 42 -3.579 -2.484 -10.261 300 H GLU 43 HN GLU 43 -5.606 -0.430 -6.959 301 HA GLU 43 HA GLU 43 -7.583 -1.078 -9.075 302 1HB GLU 43 HB2 GLU 43 -7.082 -2.352 -6.729 303 2HB GLU 43 HB1 GLU 43 -8.366 -1.276 -6.219 304 1HG GLU 43 HG2 GLU 43 -9.413 -2.151 -8.553 305 2HG GLU 43 HG1 GLU 43 -8.462 -3.566 -8.096 306 H SER 44 HN SER 44 -6.602 1.633 -7.511 307 HA SER 44 HA SER 44 -9.359 2.801 -7.564 308 1HB SER 44 HB2 SER 44 -8.308 2.576 -5.265 309 2HB SER 44 HB1 SER 44 -7.071 3.709 -5.798 310 HG SER 44 HG SER 44 -9.078 4.522 -4.688 311 H ASN 45 HN ASN 45 -6.297 2.822 -8.944 312 HA ASN 45 HA ASN 45 -5.521 4.163 -10.711 313 1HB ASN 45 HB2 ASN 45 -6.969 5.565 -11.759 314 2HB ASN 45 HB1 ASN 45 -8.152 4.886 -10.650 315 1HD2 ASN 45 HD22 ASN 45 -8.065 8.705 -10.518 316 2HD2 ASN 45 HD21 ASN 45 -8.098 7.633 -11.834 317 H GLY 46 HN GLY 46 -5.533 4.734 -7.499 318 1HA GLY 46 HA2 GLY 46 -3.608 5.767 -6.441 319 2HA GLY 46 HA1 GLY 46 -3.491 6.881 -7.796 320 H THR 47 HN THR 47 -6.708 6.453 -6.840 321 HA THR 47 HA THR 47 -6.798 9.166 -5.715 322 HB THR 47 HB THR 47 -9.250 8.688 -5.470 323 HG1 THR 47 HG1 THR 47 -9.473 6.578 -5.224 324 1HG2 THR 47 HG22 THR 47 -7.670 8.880 -7.844 325 2HG2 THR 47 HG21 THR 47 -9.063 7.850 -8.175 326 3HG2 THR 47 HG23 THR 47 -9.303 9.485 -7.561 327 H LEU 48 HN LEU 48 -6.190 6.093 -4.518 328 HA LEU 48 HA LEU 48 -7.392 6.389 -1.883 329 1HB LEU 48 HB2 LEU 48 -7.128 4.144 -2.438 330 2HB LEU 48 HB1 LEU 48 -5.615 4.431 -3.284 331 HG LEU 48 HG LEU 48 -4.436 4.685 -1.145 332 1HD1 LEU 48 HD13 LEU 48 -7.161 4.952 -0.165 333 2HD1 LEU 48 HD12 LEU 48 -6.247 3.755 0.753 334 3HD1 LEU 48 HD11 LEU 48 -5.647 5.406 0.613 335 1HD2 LEU 48 HD23 LEU 48 -5.422 2.349 -2.198 336 2HD2 LEU 48 HD22 LEU 48 -4.248 2.440 -0.884 337 3HD2 LEU 48 HD21 LEU 48 -5.965 2.252 -0.523 338 H THR 49 HN THR 49 -3.993 5.865 -2.603 339 HA THR 49 HA THR 49 -2.059 6.952 -1.896 340 HB THR 49 HB THR 49 -2.146 9.227 -1.577 341 HG1 THR 49 HG1 THR 49 -4.556 9.765 -0.628 342 1HG2 THR 49 HG22 THR 49 -3.730 8.403 -3.528 343 2HG2 THR 49 HG21 THR 49 -4.981 9.123 -2.515 344 3HG2 THR 49 HG23 THR 49 -3.647 10.113 -3.103 345 H LEU 50 HN LEU 50 -1.155 7.741 0.384 346 HA LEU 50 HA LEU 50 -2.701 6.319 2.441 347 1HB LEU 50 HB2 LEU 50 -1.021 4.849 2.605 348 2HB LEU 50 HB1 LEU 50 -0.232 5.644 1.262 349 HG LEU 50 HG LEU 50 0.194 7.023 3.825 350 1HD1 LEU 50 HD12 LEU 50 0.848 4.136 3.394 351 2HD1 LEU 50 HD11 LEU 50 1.878 5.155 4.401 352 3HD1 LEU 50 HD13 LEU 50 0.183 4.918 4.828 353 1HD2 LEU 50 HD22 LEU 50 1.826 5.981 1.507 354 2HD2 LEU 50 HD21 LEU 50 1.528 7.660 1.957 355 3HD2 LEU 50 HD23 LEU 50 2.592 6.657 2.944 356 H SER 51 HN SER 51 -1.824 6.924 4.719 357 HA SER 51 HA SER 51 -1.498 9.883 4.759 358 1HB SER 51 HB2 SER 51 -3.484 8.182 5.951 359 2HB SER 51 HB1 SER 51 -2.538 8.874 7.204 360 HG SER 51 HG SER 51 -4.248 10.072 5.427 361 H HIS 52 HN HIS 52 -0.334 6.803 5.823 362 HA HIS 52 HA HIS 52 2.155 7.871 6.744 363 1HB HIS 52 HB2 HIS 52 1.954 7.546 9.154 364 2HB HIS 52 HB1 HIS 52 0.716 8.683 8.619 365 HD1 HIS 52 HD1 HIS 52 1.031 5.879 10.751 366 HD2 HIS 52 HD2 HIS 52 -1.808 6.973 7.896 367 HE1 HIS 52 HE1 HIS 52 -1.067 4.559 11.280 368 H PHE 53 HN PHE 53 3.646 6.180 7.045 369 HA PHE 53 HA PHE 53 2.801 3.572 6.122 370 1HB PHE 53 HB2 PHE 53 5.411 4.629 7.215 371 2HB PHE 53 HB1 PHE 53 5.191 2.942 6.749 372 HD1 PHE 53 HD2 PHE 53 4.638 6.408 5.435 373 HD2 PHE 53 HD1 PHE 53 5.556 2.312 4.523 374 HE1 PHE 53 HE2 PHE 53 4.989 7.015 3.057 375 HE2 PHE 53 HE1 PHE 53 5.907 2.918 2.144 376 HZ PHE 53 HZ PHE 53 5.622 5.271 1.410 377 H GLY 54 HN GLY 54 1.685 2.240 7.400 378 1HA GLY 54 HA2 GLY 54 2.408 0.798 9.524 379 2HA GLY 54 HA1 GLY 54 1.971 2.312 10.309 380 H LYS 55 HN LYS 55 0.394 0.525 11.159 381 HA LYS 55 HA LYS 55 -1.932 0.130 9.388 382 1HB LYS 55 HB2 LYS 55 -2.689 -0.768 11.911 383 2HB LYS 55 HB1 LYS 55 -2.051 -1.770 10.613 384 1HG LYS 55 HG2 LYS 55 0.215 -1.511 11.461 385 2HG LYS 55 HG1 LYS 55 -0.339 -0.375 12.690 386 1HD LYS 55 HD2 LYS 55 -1.502 -2.056 13.883 387 2HD LYS 55 HD1 LYS 55 -1.454 -3.173 12.518 388 1HE LYS 55 HE2 LYS 55 0.247 -4.013 13.888 389 2HE LYS 55 HE1 LYS 55 1.143 -2.970 12.783 390 1HZ LYS 55 HZ3 LYS 55 0.580 -1.195 14.609 391 2HZ LYS 55 HZ2 LYS 55 0.493 -2.567 15.608 392 3HZ LYS 55 HZ1 LYS 55 1.925 -2.215 14.764 393 H CYS 56 HN CYS 56 -3.026 2.034 9.146 394 HA CYS 56 HA CYS 56 -3.264 4.226 10.775 395 1HB CYS 56 HB2 CYS 56 -4.743 3.165 8.608 396 2HB CYS 56 HB1 CYS 56 -5.921 3.584 9.851 No H/Q in entry = 396 Start of MODEL 8 Raw file had 401 H/Q atoms Start of MODEL 8 1 1H LEU 1 HT2 LEU 1 11.109 10.420 9.877 2 2H LEU 1 HT1 LEU 1 12.064 9.017 9.806 3 3H LEU 1 HT3 LEU 1 12.621 10.455 9.102 4 HA LEU 1 HA LEU 1 11.880 9.165 7.310 5 1HB LEU 1 HB2 LEU 1 9.481 8.266 7.395 6 2HB LEU 1 HB1 LEU 1 10.655 7.446 8.425 7 HG LEU 1 HG LEU 1 9.337 9.762 9.690 8 1HD1 LEU 1 HD12 LEU 1 7.543 8.608 8.228 9 2HD1 LEU 1 HD11 LEU 1 7.710 7.244 9.333 10 3HD1 LEU 1 HD13 LEU 1 7.183 8.814 9.942 11 1HD2 LEU 1 HD21 LEU 1 10.786 7.524 10.463 12 2HD2 LEU 1 HD23 LEU 1 9.879 8.578 11.546 13 3HD2 LEU 1 HD22 LEU 1 9.135 7.108 10.920 14 H ALA 2 HN ALA 2 12.103 11.657 7.056 15 HA ALA 2 HA ALA 2 9.890 13.406 7.198 16 1HB ALA 2 HB1 ALA 2 12.523 13.466 6.098 17 2HB ALA 2 HB3 ALA 2 11.410 14.039 4.856 18 3HB ALA 2 HB2 ALA 2 11.455 14.829 6.433 19 H ALA 3 HN ALA 3 11.081 11.882 4.172 20 HA ALA 3 HA ALA 3 8.330 12.134 3.084 21 1HB ALA 3 HB1 ALA 3 10.563 12.803 1.862 22 2HB ALA 3 HB3 ALA 3 10.661 11.077 1.514 23 3HB ALA 3 HB2 ALA 3 9.275 12.012 0.954 24 H VAL 4 HN VAL 4 7.195 10.312 2.279 25 HA VAL 4 HA VAL 4 8.356 7.636 2.472 26 HB VAL 4 HB VAL 4 6.259 7.055 4.039 27 1HG1 VAL 4 HG11 VAL 4 9.080 7.433 4.376 28 2HG1 VAL 4 HG13 VAL 4 8.262 7.986 5.838 29 3HG1 VAL 4 HG12 VAL 4 8.009 6.341 5.254 30 1HG2 VAL 4 HG22 VAL 4 5.790 9.628 4.049 31 2HG2 VAL 4 HG21 VAL 4 5.691 8.744 5.573 32 3HG2 VAL 4 HG23 VAL 4 7.126 9.698 5.198 33 H SER 5 HN SER 5 7.679 7.184 0.393 34 HA SER 5 HA SER 5 4.728 7.288 -0.084 35 1HB SER 5 HB2 SER 5 6.304 8.909 -1.419 36 2HB SER 5 HB1 SER 5 6.725 7.459 -2.326 37 HG SER 5 HG SER 5 4.924 7.753 -3.349 38 H VAL 6 HN VAL 6 4.096 5.657 -1.860 39 HA VAL 6 HA VAL 6 5.811 3.218 -1.624 40 HB VAL 6 HB VAL 6 2.802 3.139 -1.864 41 1HG1 VAL 6 HG11 VAL 6 4.946 1.221 -1.815 42 2HG1 VAL 6 HG13 VAL 6 3.933 0.988 -0.388 43 3HG1 VAL 6 HG12 VAL 6 3.216 0.930 -1.999 44 1HG2 VAL 6 HG23 VAL 6 3.730 4.403 0.216 45 2HG2 VAL 6 HG22 VAL 6 2.570 3.102 0.483 46 3HG2 VAL 6 HG21 VAL 6 4.290 2.815 0.739 47 H ASP 7 HN ASP 7 5.734 1.786 -3.472 48 HA ASP 7 HA ASP 7 4.891 3.187 -5.975 49 1HB ASP 7 HB2 ASP 7 7.264 2.811 -6.003 50 2HB ASP 7 HB1 ASP 7 7.069 1.154 -5.436 51 H CYS 8 HN CYS 8 3.237 2.231 -7.109 52 HA CYS 8 HA CYS 8 2.829 -0.687 -6.797 53 1HB CYS 8 HB2 CYS 8 0.463 1.155 -6.533 54 2HB CYS 8 HB1 CYS 8 0.607 -0.535 -6.047 55 H SER 9 HN SER 9 3.826 0.535 -9.073 56 HA SER 9 HA SER 9 1.554 0.963 -10.914 57 1HB SER 9 HB2 SER 9 3.099 2.380 -11.756 58 2HB SER 9 HB1 SER 9 4.408 1.603 -10.876 59 HG SER 9 HG SER 9 3.663 1.342 -13.463 60 H GLU 10 HN GLU 10 2.584 -1.696 -9.610 61 HA GLU 10 HA GLU 10 2.466 -3.255 -12.163 62 1HB GLU 10 HB2 GLU 10 4.024 -4.878 -11.199 63 2HB GLU 10 HB1 GLU 10 4.754 -3.274 -11.193 64 1HG GLU 10 HG2 GLU 10 3.223 -3.723 -8.768 65 2HG GLU 10 HG1 GLU 10 4.449 -4.972 -8.983 66 H TYR 11 HN TYR 11 0.942 -2.575 -9.296 67 HA TYR 11 HA TYR 11 0.022 -5.236 -8.620 68 1HB TYR 11 HB2 TYR 11 -0.759 -2.447 -7.736 69 2HB TYR 11 HB1 TYR 11 -1.464 -3.904 -7.044 70 HD1 TYR 11 HD2 TYR 11 1.596 -1.916 -7.424 71 HD2 TYR 11 HD1 TYR 11 -0.118 -5.426 -5.651 72 HE1 TYR 11 HE2 TYR 11 3.603 -2.165 -5.986 73 HE2 TYR 11 HE1 TYR 11 1.892 -5.681 -4.212 74 HH TYR 11 HH TYR 11 3.918 -4.920 -3.745 75 HA PRO 12 HA PRO 12 -2.023 -5.554 -7.437 76 1HB PRO 12 HB2 PRO 12 -3.586 -7.773 -7.886 77 2HB PRO 12 HB1 PRO 12 -4.238 -6.190 -7.426 78 1HG PRO 12 HG2 PRO 12 -4.263 -7.526 -10.097 79 2HG PRO 12 HG1 PRO 12 -5.392 -6.337 -9.425 80 1HD PRO 12 HD2 PRO 12 -3.327 -5.783 -11.266 81 2HD PRO 12 HD1 PRO 12 -4.238 -4.594 -10.358 82 H LYS 13 HN LYS 13 -0.804 -7.304 -6.639 83 HA LYS 13 HA LYS 13 0.837 -8.710 -8.682 84 1HB LYS 13 HB2 LYS 13 1.403 -7.466 -6.198 85 2HB LYS 13 HB1 LYS 13 1.641 -9.195 -5.952 86 1HG LYS 13 HG2 LYS 13 3.168 -9.301 -7.844 87 2HG LYS 13 HG1 LYS 13 2.844 -7.615 -8.243 88 1HD LYS 13 HD2 LYS 13 3.590 -7.320 -5.667 89 2HD LYS 13 HD1 LYS 13 4.525 -8.759 -6.074 90 1HE LYS 13 HE2 LYS 13 5.893 -7.626 -7.502 91 2HE LYS 13 HE1 LYS 13 4.580 -6.617 -8.110 92 1HZ LYS 13 HZ2 LYS 13 4.660 -5.362 -6.023 93 2HZ LYS 13 HZ1 LYS 13 5.985 -6.297 -5.512 94 3HZ LYS 13 HZ3 LYS 13 6.132 -5.285 -6.867 95 HA PRO 14 HA PRO 14 -1.256 -12.495 -7.732 96 1HB PRO 14 HB2 PRO 14 0.585 -14.201 -8.852 97 2HB PRO 14 HB1 PRO 14 -0.563 -13.237 -9.798 98 1HG PRO 14 HG2 PRO 14 2.363 -12.820 -9.404 99 2HG PRO 14 HG1 PRO 14 1.334 -12.337 -10.762 100 1HD PRO 14 HD2 PRO 14 2.264 -10.636 -8.728 101 2HD PRO 14 HD1 PRO 14 0.955 -10.272 -9.840 102 H ALA 15 HN ALA 15 1.121 -11.324 -5.982 103 HA ALA 15 HA ALA 15 1.065 -13.374 -3.973 104 1HB ALA 15 HB1 ALA 15 2.643 -14.448 -5.583 105 2HB ALA 15 HB3 ALA 15 3.692 -13.036 -5.457 106 3HB ALA 15 HB2 ALA 15 3.419 -14.059 -4.047 107 H CYS 16 HN CYS 16 0.812 -11.868 -2.356 108 HA CYS 16 HA CYS 16 2.241 -9.320 -2.421 109 1HB CYS 16 HB2 CYS 16 0.431 -10.612 -0.361 110 2HB CYS 16 HB1 CYS 16 1.171 -9.028 -0.139 111 H THR 17 HN THR 17 4.120 -8.826 -1.368 112 HA THR 17 HA THR 17 5.952 -10.757 -0.527 113 HB THR 17 HB THR 17 6.694 -8.694 1.062 114 HG1 THR 17 HG1 THR 17 5.468 -7.300 -1.005 115 1HG2 THR 17 HG22 THR 17 7.170 -9.553 -1.660 116 2HG2 THR 17 HG21 THR 17 7.309 -7.799 -1.535 117 3HG2 THR 17 HG23 THR 17 8.298 -8.836 -0.508 118 H LEU 18 HN LEU 18 6.787 -10.843 1.900 119 HA LEU 18 HA LEU 18 4.379 -11.473 3.540 120 1HB LEU 18 HB2 LEU 18 5.838 -12.960 4.826 121 2HB LEU 18 HB1 LEU 18 5.987 -13.334 3.108 122 HG LEU 18 HG LEU 18 7.929 -11.462 3.335 123 1HD1 LEU 18 HD11 LEU 18 7.227 -12.138 6.027 124 2HD1 LEU 18 HD13 LEU 18 8.833 -12.789 5.695 125 3HD1 LEU 18 HD12 LEU 18 8.515 -11.068 5.472 126 1HD2 LEU 18 HD23 LEU 18 8.084 -14.435 3.907 127 2HD2 LEU 18 HD22 LEU 18 8.293 -13.635 2.349 128 3HD2 LEU 18 HD21 LEU 18 9.502 -13.428 3.615 129 H GLU 19 HN GLU 19 7.280 -9.510 3.438 130 HA GLU 19 HA GLU 19 7.671 -8.779 6.090 131 1HB GLU 19 HB2 GLU 19 7.552 -6.902 3.705 132 2HB GLU 19 HB1 GLU 19 8.296 -6.525 5.258 133 1HG GLU 19 HG2 GLU 19 10.183 -7.615 4.693 134 2HG GLU 19 HG1 GLU 19 9.273 -9.062 4.258 135 H TYR 20 HN TYR 20 6.505 -7.597 7.610 136 HA TYR 20 HA TYR 20 3.708 -7.002 6.868 137 1HB TYR 20 HB2 TYR 20 4.302 -8.294 8.957 138 2HB TYR 20 HB1 TYR 20 4.993 -6.806 9.602 139 HD1 TYR 20 HD2 TYR 20 1.952 -7.211 7.466 140 HD2 TYR 20 HD1 TYR 20 3.507 -6.214 11.345 141 HE1 TYR 20 HE2 TYR 20 -0.299 -6.456 8.174 142 HE2 TYR 20 HE1 TYR 20 1.251 -5.465 12.054 143 HH TYR 20 HH TYR 20 -1.573 -6.042 10.105 144 H ARG 21 HN ARG 21 4.051 -5.080 5.632 145 HA ARG 21 HA ARG 21 4.943 -2.715 7.236 146 1HB ARG 21 HB2 ARG 21 4.632 -2.683 4.241 147 2HB ARG 21 HB1 ARG 21 5.679 -1.690 5.257 148 1HG ARG 21 HG2 ARG 21 7.194 -3.488 5.632 149 2HG ARG 21 HG1 ARG 21 6.054 -4.679 5.003 150 1HD ARG 21 HD2 ARG 21 6.507 -4.159 2.809 151 2HD ARG 21 HD1 ARG 21 6.845 -2.466 3.171 152 HE ARG 21 HE ARG 21 8.894 -4.047 4.353 153 1HH1 ARG 21 HH21 ARG 21 8.498 -5.417 1.661 154 2HH1 ARG 21 HH22 ARG 21 9.628 -4.553 0.674 155 1HH2 ARG 21 HH11 ARG 21 9.990 -1.934 2.919 156 2HH2 ARG 21 HH12 ARG 21 10.472 -2.579 1.385 157 HA PRO 22 HA PRO 22 0.390 -2.499 6.830 158 1HB PRO 22 HB2 PRO 22 0.078 -1.205 9.256 159 2HB PRO 22 HB1 PRO 22 0.080 -2.976 9.050 160 1HG PRO 22 HG2 PRO 22 2.253 -1.185 10.075 161 2HG PRO 22 HG1 PRO 22 1.888 -2.865 10.506 162 1HD PRO 22 HD2 PRO 22 3.952 -2.101 8.798 163 2HD PRO 22 HD1 PRO 22 3.201 -3.713 8.806 164 H LEU 23 HN LEU 23 0.155 -0.884 5.219 165 HA LEU 23 HA LEU 23 1.009 1.859 6.012 166 1HB LEU 23 HB2 LEU 23 -0.128 1.121 3.329 167 2HB LEU 23 HB1 LEU 23 1.019 2.398 3.733 168 HG LEU 23 HG LEU 23 1.784 -0.473 4.187 169 1HD1 LEU 23 HD12 LEU 23 1.418 0.942 1.599 170 2HD1 LEU 23 HD11 LEU 23 2.873 -0.035 1.790 171 3HD1 LEU 23 HD13 LEU 23 1.285 -0.777 1.974 172 1HD2 LEU 23 HD22 LEU 23 3.035 1.857 4.752 173 2HD2 LEU 23 HD21 LEU 23 3.907 0.381 4.337 174 3HD2 LEU 23 HD23 LEU 23 3.610 1.606 3.104 175 H CYS 24 HN CYS 24 -0.558 3.095 6.942 176 HA CYS 24 HA CYS 24 -3.387 2.349 6.710 177 1HB CYS 24 HB2 CYS 24 -2.382 3.481 8.762 178 2HB CYS 24 HB1 CYS 24 -2.200 4.911 7.782 179 H GLY 25 HN GLY 25 -4.458 2.868 4.795 180 1HA GLY 25 HA2 GLY 25 -3.347 4.589 2.886 181 2HA GLY 25 HA1 GLY 25 -5.042 4.206 2.917 182 H SER 26 HN SER 26 -5.251 6.561 2.245 183 HA SER 26 HA SER 26 -4.761 8.471 4.461 184 1HB SER 26 HB2 SER 26 -4.371 8.976 1.957 185 2HB SER 26 HB1 SER 26 -6.124 9.090 1.831 186 HG SER 26 HG SER 26 -4.645 11.024 2.452 187 H ASP 27 HN ASP 27 -7.161 6.314 3.616 188 HA ASP 27 HA ASP 27 -9.377 8.056 4.560 189 1HB ASP 27 HB2 ASP 27 -10.792 6.041 3.952 190 2HB ASP 27 HB1 ASP 27 -9.934 6.775 2.597 191 H ASN 28 HN ASN 28 -7.409 5.324 5.463 192 HA ASN 28 HA ASN 28 -7.033 5.022 7.921 193 1HB ASN 28 HB2 ASN 28 -9.047 6.313 8.585 194 2HB ASN 28 HB1 ASN 28 -10.065 4.994 8.006 195 1HD2 ASN 28 HD22 ASN 28 -9.705 3.144 10.973 196 2HD2 ASN 28 HD21 ASN 28 -10.549 3.391 9.520 197 H LYS 29 HN LYS 29 -7.215 3.429 5.472 198 HA LYS 29 HA LYS 29 -8.355 0.892 6.560 199 1HB LYS 29 HB2 LYS 29 -8.761 2.006 4.101 200 2HB LYS 29 HB1 LYS 29 -7.388 0.950 3.764 201 1HG LYS 29 HG2 LYS 29 -8.973 -0.675 5.308 202 2HG LYS 29 HG1 LYS 29 -10.176 0.251 4.412 203 1HD LYS 29 HD2 LYS 29 -9.813 -1.157 2.688 204 2HD LYS 29 HD1 LYS 29 -8.243 -0.377 2.500 205 1HE LYS 29 HE2 LYS 29 -7.812 -2.730 2.699 206 2HE LYS 29 HE1 LYS 29 -7.350 -2.002 4.238 207 1HZ LYS 29 HZ1 LYS 29 -9.528 -2.617 5.120 208 2HZ LYS 29 HZ3 LYS 29 -9.924 -3.362 3.649 209 3HZ LYS 29 HZ2 LYS 29 -8.659 -3.980 4.599 210 H THR 30 HN THR 30 -6.677 0.069 7.799 211 HA THR 30 HA THR 30 -3.902 0.308 7.133 212 HB THR 30 HB THR 30 -5.292 -1.789 8.830 213 HG1 THR 30 HG1 THR 30 -4.316 -0.287 10.465 214 1HG2 THR 30 HG23 THR 30 -2.447 -1.183 8.196 215 2HG2 THR 30 HG22 THR 30 -2.825 -1.561 9.876 216 3HG2 THR 30 HG21 THR 30 -3.206 -2.721 8.604 217 H TYR 31 HN TYR 31 -2.825 -0.711 5.524 218 HA TYR 31 HA TYR 31 -4.025 -3.161 4.324 219 1HB TYR 31 HB2 TYR 31 -1.972 -1.165 3.355 220 2HB TYR 31 HB1 TYR 31 -2.282 -2.679 2.511 221 HD1 TYR 31 HD1 TYR 31 -3.856 0.471 3.706 222 HD2 TYR 31 HD2 TYR 31 -4.236 -2.965 1.158 223 HE1 TYR 31 HE1 TYR 31 -5.850 1.485 2.637 224 HE2 TYR 31 HE2 TYR 31 -6.226 -1.949 0.084 225 HH TYR 31 HH TYR 31 -6.972 1.031 0.039 226 H GLY 32 HN GLY 32 -3.136 -5.087 4.865 227 1HA GLY 32 HA2 GLY 32 -1.367 -5.636 6.823 228 2HA GLY 32 HA1 GLY 32 -1.419 -6.655 5.394 229 H ASN 33 HN ASN 33 -0.185 -5.410 3.442 230 HA ASN 33 HA ASN 33 2.249 -4.130 4.539 231 1HB ASN 33 HB2 ASN 33 3.650 -5.593 2.975 232 2HB ASN 33 HB1 ASN 33 3.047 -6.342 4.433 233 1HD2 ASN 33 HD22 ASN 33 2.355 -8.528 1.451 234 2HD2 ASN 33 HD21 ASN 33 3.761 -7.807 2.060 235 H LYS 34 HN LYS 34 3.723 -3.926 2.251 236 HA LYS 34 HA LYS 34 2.544 -1.760 0.919 237 1HB LYS 34 HB2 LYS 34 4.414 -2.075 -0.650 238 2HB LYS 34 HB1 LYS 34 4.935 -2.150 1.022 239 1HG LYS 34 HG2 LYS 34 5.902 -4.084 0.379 240 2HG LYS 34 HG1 LYS 34 4.288 -4.756 0.573 241 1HD LYS 34 HD2 LYS 34 4.743 -5.444 -1.592 242 2HD LYS 34 HD1 LYS 34 4.001 -3.877 -1.919 243 1HE LYS 34 HE2 LYS 34 6.985 -4.322 -1.628 244 2HE LYS 34 HE1 LYS 34 6.137 -4.229 -3.172 245 1HZ LYS 34 HZ3 LYS 34 5.357 -2.011 -2.533 246 2HZ LYS 34 HZ2 LYS 34 6.265 -2.105 -1.100 247 3HZ LYS 34 HZ1 LYS 34 7.050 -2.092 -2.607 248 H CYS 35 HN CYS 35 2.547 -5.220 0.094 249 HA CYS 35 HA CYS 35 1.583 -4.844 -2.584 250 1HB CYS 35 HB2 CYS 35 2.603 -6.959 -1.972 251 2HB CYS 35 HB1 CYS 35 1.387 -7.225 -0.723 252 H ASN 36 HN ASN 36 0.009 -4.992 0.545 253 HA ASN 36 HA ASN 36 -2.665 -5.303 -0.605 254 1HB ASN 36 HB2 ASN 36 -1.550 -4.818 2.142 255 2HB ASN 36 HB1 ASN 36 -3.252 -4.467 1.840 256 1HD2 ASN 36 HD22 ASN 36 -1.967 -8.371 1.584 257 2HD2 ASN 36 HD21 ASN 36 -0.846 -7.116 1.383 258 H PHE 37 HN PHE 37 -0.881 -2.648 0.990 259 HA PHE 37 HA PHE 37 -2.776 -0.580 0.577 260 1HB PHE 37 HB2 PHE 37 -0.591 -0.384 1.826 261 2HB PHE 37 HB1 PHE 37 0.219 -0.252 0.378 262 HD1 PHE 37 HD1 PHE 37 -2.928 1.260 1.684 263 HD2 PHE 37 HD2 PHE 37 0.794 1.738 -0.352 264 HE1 PHE 37 HE1 PHE 37 -3.477 3.640 1.263 265 HE2 PHE 37 HE2 PHE 37 0.264 4.116 -0.793 266 HZ PHE 37 HZ PHE 37 -1.882 5.074 0.019 267 H CYS 38 HN CYS 38 -0.391 -1.989 -1.407 268 HA CYS 38 HA CYS 38 -0.500 -0.023 -3.525 269 1HB CYS 38 HB2 CYS 38 0.703 -2.753 -3.235 270 2HB CYS 38 HB1 CYS 38 0.540 -2.064 -4.844 271 H ASN 39 HN ASN 39 -1.776 -3.381 -3.378 272 HA ASN 39 HA ASN 39 -3.084 -3.507 -5.810 273 1HB ASN 39 HB2 ASN 39 -4.154 -4.407 -3.113 274 2HB ASN 39 HB1 ASN 39 -4.826 -4.901 -4.666 275 1HD2 ASN 39 HD22 ASN 39 -2.109 -7.292 -3.382 276 2HD2 ASN 39 HD21 ASN 39 -3.381 -6.543 -2.545 277 H ALA 40 HN ALA 40 -4.021 -1.644 -2.973 278 HA ALA 40 HA ALA 40 -6.597 -0.834 -4.041 279 1HB ALA 40 HB1 ALA 40 -4.845 0.033 -1.754 280 2HB ALA 40 HB3 ALA 40 -6.200 1.051 -2.239 281 3HB ALA 40 HB2 ALA 40 -6.489 -0.607 -1.711 282 H VAL 41 HN VAL 41 -3.377 0.647 -3.848 283 HA VAL 41 HA VAL 41 -3.976 3.143 -5.037 284 HB VAL 41 HB VAL 41 -1.469 1.452 -5.261 285 1HG1 VAL 41 HG12 VAL 41 -2.066 4.330 -5.958 286 2HG1 VAL 41 HG11 VAL 41 -0.427 3.764 -5.637 287 3HG1 VAL 41 HG13 VAL 41 -1.348 3.087 -6.981 288 1HG2 VAL 41 HG23 VAL 41 -2.610 2.556 -3.006 289 2HG2 VAL 41 HG22 VAL 41 -0.893 2.204 -3.198 290 3HG2 VAL 41 HG21 VAL 41 -1.502 3.828 -3.522 291 H VAL 42 HN VAL 42 -3.255 0.011 -6.522 292 HA VAL 42 HA VAL 42 -3.360 1.145 -9.207 293 HB VAL 42 HB VAL 42 -1.709 -0.564 -8.713 294 1HG1 VAL 42 HG11 VAL 42 -4.084 -1.945 -7.574 295 2HG1 VAL 42 HG13 VAL 42 -2.886 -2.957 -8.378 296 3HG1 VAL 42 HG12 VAL 42 -2.409 -1.939 -7.020 297 1HG2 VAL 42 HG21 VAL 42 -3.534 -0.612 -10.808 298 2HG2 VAL 42 HG23 VAL 42 -1.976 -1.435 -10.760 299 3HG2 VAL 42 HG22 VAL 42 -3.441 -2.290 -10.273 300 H GLU 43 HN GLU 43 -5.572 -0.369 -6.983 301 HA GLU 43 HA GLU 43 -7.396 -1.145 -9.184 302 1HB GLU 43 HB2 GLU 43 -7.003 -2.337 -6.794 303 2HB GLU 43 HB1 GLU 43 -8.316 -1.260 -6.356 304 1HG GLU 43 HG2 GLU 43 -9.752 -2.165 -8.038 305 2HG GLU 43 HG1 GLU 43 -8.419 -3.036 -8.796 306 H SER 44 HN SER 44 -6.564 1.682 -7.892 307 HA SER 44 HA SER 44 -9.354 2.754 -8.070 308 1HB SER 44 HB2 SER 44 -8.812 4.359 -6.313 309 2HB SER 44 HB1 SER 44 -8.490 2.733 -5.719 310 HG SER 44 HG SER 44 -6.543 3.424 -5.385 311 H ASN 45 HN ASN 45 -6.992 2.541 -10.004 312 HA ASN 45 HA ASN 45 -6.166 3.912 -11.731 313 1HB ASN 45 HB2 ASN 45 -8.589 5.049 -11.096 314 2HB ASN 45 HB1 ASN 45 -7.477 6.381 -10.792 315 1HD2 ASN 45 HD22 ASN 45 -7.257 4.823 -14.589 316 2HD2 ASN 45 HD21 ASN 45 -7.302 3.772 -13.257 317 H GLY 46 HN GLY 46 -5.388 4.011 -8.644 318 1HA GLY 46 HA2 GLY 46 -3.459 4.828 -7.584 319 2HA GLY 46 HA1 GLY 46 -3.056 5.709 -9.052 320 H THR 47 HN THR 47 -6.246 6.191 -7.884 321 HA THR 47 HA THR 47 -5.600 8.984 -7.233 322 HB THR 47 HB THR 47 -7.700 8.184 -8.489 323 HG1 THR 47 HG1 THR 47 -8.361 9.687 -6.214 324 1HG2 THR 47 HG22 THR 47 -8.481 7.475 -5.647 325 2HG2 THR 47 HG21 THR 47 -9.595 7.544 -7.013 326 3HG2 THR 47 HG23 THR 47 -8.301 6.345 -6.988 327 H LEU 48 HN LEU 48 -5.696 6.046 -5.565 328 HA LEU 48 HA LEU 48 -6.660 7.054 -3.028 329 1HB LEU 48 HB2 LEU 48 -7.019 4.753 -3.353 330 2HB LEU 48 HB1 LEU 48 -5.418 4.504 -4.043 331 HG LEU 48 HG LEU 48 -4.740 5.368 -1.559 332 1HD1 LEU 48 HD12 LEU 48 -7.400 5.197 -1.260 333 2HD1 LEU 48 HD11 LEU 48 -6.960 3.531 -0.884 334 3HD1 LEU 48 HD13 LEU 48 -6.271 4.858 0.051 335 1HD2 LEU 48 HD23 LEU 48 -4.705 2.969 -3.028 336 2HD2 LEU 48 HD22 LEU 48 -3.763 3.349 -1.586 337 3HD2 LEU 48 HD21 LEU 48 -5.328 2.550 -1.432 338 H THR 49 HN THR 49 -5.449 8.185 -1.626 339 HA THR 49 HA THR 49 -2.468 8.039 -1.864 340 HB THR 49 HB THR 49 -2.329 10.290 -1.266 341 HG1 THR 49 HG1 THR 49 -3.356 10.334 0.638 342 1HG2 THR 49 HG22 THR 49 -4.218 9.685 -3.207 343 2HG2 THR 49 HG21 THR 49 -5.050 10.850 -2.175 344 3HG2 THR 49 HG23 THR 49 -3.509 11.274 -2.920 345 H LEU 50 HN LEU 50 -1.375 8.085 0.379 346 HA LEU 50 HA LEU 50 -3.163 6.627 2.233 347 1HB LEU 50 HB2 LEU 50 -1.418 5.262 2.687 348 2HB LEU 50 HB1 LEU 50 -0.745 5.918 1.212 349 HG LEU 50 HG LEU 50 -0.054 7.649 3.426 350 1HD1 LEU 50 HD12 LEU 50 -0.443 5.443 4.627 351 2HD1 LEU 50 HD11 LEU 50 0.868 4.786 3.650 352 3HD1 LEU 50 HD13 LEU 50 1.183 6.111 4.770 353 1HD2 LEU 50 HD21 LEU 50 1.046 7.293 1.139 354 2HD2 LEU 50 HD23 LEU 50 2.141 7.332 2.522 355 3HD2 LEU 50 HD22 LEU 50 1.690 5.789 1.797 356 H SER 51 HN SER 51 -1.777 6.950 4.647 357 HA SER 51 HA SER 51 -1.950 9.889 5.091 358 1HB SER 51 HB2 SER 51 -3.620 7.812 6.226 359 2HB SER 51 HB1 SER 51 -2.675 8.539 7.457 360 HG SER 51 HG SER 51 -3.409 10.566 6.134 361 H HIS 52 HN HIS 52 -0.534 6.778 5.992 362 HA HIS 52 HA HIS 52 1.981 7.920 6.688 363 1HB HIS 52 HB2 HIS 52 1.943 7.806 9.114 364 2HB HIS 52 HB1 HIS 52 0.618 8.848 8.588 365 HD1 HIS 52 HD1 HIS 52 1.175 6.278 10.925 366 HD2 HIS 52 HD2 HIS 52 -1.827 6.921 8.101 367 HE1 HIS 52 HE1 HIS 52 -0.800 4.854 11.632 368 H PHE 53 HN PHE 53 3.433 6.269 6.668 369 HA PHE 53 HA PHE 53 2.634 3.576 6.188 370 1HB PHE 53 HB2 PHE 53 5.248 4.828 7.018 371 2HB PHE 53 HB1 PHE 53 5.072 3.080 6.872 372 HD1 PHE 53 HD2 PHE 53 4.066 6.131 4.911 373 HD2 PHE 53 HD1 PHE 53 5.723 2.169 4.844 374 HE1 PHE 53 HE2 PHE 53 4.368 6.300 2.459 375 HE2 PHE 53 HE1 PHE 53 6.029 2.340 2.389 376 HZ PHE 53 HZ PHE 53 5.352 4.406 1.198 377 H GLY 54 HN GLY 54 1.535 2.432 7.696 378 1HA GLY 54 HA2 GLY 54 2.518 1.246 9.926 379 2HA GLY 54 HA1 GLY 54 1.985 2.790 10.541 380 H LYS 55 HN LYS 55 0.622 1.003 11.684 381 HA LYS 55 HA LYS 55 -1.769 0.290 10.128 382 1HB LYS 55 HB2 LYS 55 -1.978 -0.328 12.962 383 2HB LYS 55 HB1 LYS 55 -2.036 -1.405 11.580 384 1HG LYS 55 HG2 LYS 55 -0.198 -2.139 12.852 385 2HG LYS 55 HG1 LYS 55 0.522 -1.290 11.513 386 1HD LYS 55 HD2 LYS 55 1.610 -0.004 13.035 387 2HD LYS 55 HD1 LYS 55 0.050 0.629 13.562 388 1HE LYS 55 HE2 LYS 55 0.961 -0.279 15.536 389 2HE LYS 55 HE1 LYS 55 -0.119 -1.549 14.964 390 1HZ LYS 55 HZ2 LYS 55 1.946 -2.401 13.742 391 2HZ LYS 55 HZ1 LYS 55 2.822 -1.420 14.817 392 3HZ LYS 55 HZ3 LYS 55 1.839 -2.666 15.416 393 H CYS 56 HN CYS 56 -3.492 1.606 10.109 394 HA CYS 56 HA CYS 56 -3.732 4.128 11.155 395 1HB CYS 56 HB2 CYS 56 -6.101 2.246 11.159 396 2HB CYS 56 HB1 CYS 56 -6.102 3.986 10.874 No H/Q in entry = 396 Start of MODEL 9 Raw file had 401 H/Q atoms Start of MODEL 9 1 1H LEU 1 HT2 LEU 1 2.796 19.805 -4.660 2 2H LEU 1 HT1 LEU 1 1.601 20.917 -4.188 3 3H LEU 1 HT3 LEU 1 2.827 20.481 -3.101 4 HA LEU 1 HA LEU 1 1.260 19.105 -2.291 5 1HB LEU 1 HB2 LEU 1 -0.086 19.979 -4.618 6 2HB LEU 1 HB1 LEU 1 -0.154 18.216 -4.648 7 HG LEU 1 HG LEU 1 -0.941 18.268 -2.267 8 1HD1 LEU 1 HD13 LEU 1 -0.067 20.913 -2.398 9 2HD1 LEU 1 HD12 LEU 1 -1.826 21.046 -2.389 10 3HD1 LEU 1 HD11 LEU 1 -0.998 20.190 -1.087 11 1HD2 LEU 1 HD23 LEU 1 -2.515 18.115 -4.201 12 2HD2 LEU 1 HD22 LEU 1 -3.228 18.941 -2.815 13 3HD2 LEU 1 HD21 LEU 1 -2.649 19.874 -4.196 14 H ALA 2 HN ALA 2 3.186 17.768 -2.085 15 HA ALA 2 HA ALA 2 3.104 15.413 -3.920 16 1HB ALA 2 HB2 ALA 2 5.097 17.152 -4.174 17 2HB ALA 2 HB1 ALA 2 5.722 16.298 -2.763 18 3HB ALA 2 HB3 ALA 2 5.401 15.416 -4.257 19 H ALA 3 HN ALA 3 1.709 14.807 -1.928 20 HA ALA 3 HA ALA 3 2.881 14.392 0.635 21 1HB ALA 3 HB1 ALA 3 0.475 13.466 -0.802 22 2HB ALA 3 HB3 ALA 3 1.061 12.347 0.430 23 3HB ALA 3 HB2 ALA 3 0.649 14.005 0.869 24 H VAL 4 HN VAL 4 2.978 11.925 1.460 25 HA VAL 4 HA VAL 4 5.098 10.679 -0.187 26 HB VAL 4 HB VAL 4 5.459 10.996 2.251 27 1HG1 VAL 4 HG12 VAL 4 2.805 10.142 2.430 28 2HG1 VAL 4 HG11 VAL 4 3.739 8.797 3.087 29 3HG1 VAL 4 HG13 VAL 4 3.906 10.409 3.781 30 1HG2 VAL 4 HG23 VAL 4 5.444 8.319 0.935 31 2HG2 VAL 4 HG22 VAL 4 6.801 9.251 1.569 32 3HG2 VAL 4 HG21 VAL 4 5.750 8.361 2.672 33 H SER 5 HN SER 5 4.202 9.444 -1.802 34 HA SER 5 HA SER 5 1.844 7.751 -1.176 35 1HB SER 5 HB2 SER 5 1.554 7.517 -3.527 36 2HB SER 5 HB1 SER 5 2.024 9.198 -3.292 37 HG SER 5 HG SER 5 3.706 8.795 -4.470 38 H VAL 6 HN VAL 6 1.943 5.459 -2.095 39 HA VAL 6 HA VAL 6 4.455 4.219 -1.176 40 HB VAL 6 HB VAL 6 2.103 3.388 -0.607 41 1HG1 VAL 6 HG12 VAL 6 1.516 3.560 -3.168 42 2HG1 VAL 6 HG11 VAL 6 2.223 1.946 -3.231 43 3HG1 VAL 6 HG13 VAL 6 0.830 2.258 -2.196 44 1HG2 VAL 6 HG23 VAL 6 4.476 2.101 -0.725 45 2HG2 VAL 6 HG22 VAL 6 2.988 1.324 -0.187 46 3HG2 VAL 6 HG21 VAL 6 3.541 1.114 -1.849 47 H ASP 7 HN ASP 7 5.133 2.232 -2.558 48 HA ASP 7 HA ASP 7 5.624 3.239 -5.305 49 1HB ASP 7 HB2 ASP 7 7.454 2.303 -3.726 50 2HB ASP 7 HB1 ASP 7 6.782 0.719 -4.108 51 H CYS 8 HN CYS 8 4.452 2.442 -6.995 52 HA CYS 8 HA CYS 8 3.227 -0.260 -6.680 53 1HB CYS 8 HB2 CYS 8 1.898 2.337 -7.371 54 2HB CYS 8 HB1 CYS 8 1.270 0.834 -8.039 55 H SER 9 HN SER 9 5.596 0.150 -8.114 56 HA SER 9 HA SER 9 4.837 0.481 -10.947 57 1HB SER 9 HB2 SER 9 7.410 0.351 -9.442 58 2HB SER 9 HB1 SER 9 7.423 -0.103 -11.143 59 HG SER 9 HG SER 9 6.097 1.998 -11.274 60 H GLU 10 HN GLU 10 5.000 -1.985 -8.733 61 HA GLU 10 HA GLU 10 5.386 -4.028 -10.881 62 1HB GLU 10 HB2 GLU 10 5.608 -4.741 -7.987 63 2HB GLU 10 HB1 GLU 10 6.472 -5.412 -9.371 64 1HG GLU 10 HG2 GLU 10 6.983 -2.816 -7.915 65 2HG GLU 10 HG1 GLU 10 8.103 -4.151 -8.196 66 H TYR 11 HN TYR 11 2.939 -2.522 -9.545 67 HA TYR 11 HA TYR 11 1.376 -4.971 -8.944 68 1HB TYR 11 HB2 TYR 11 1.100 -2.092 -8.051 69 2HB TYR 11 HB1 TYR 11 -0.122 -3.312 -7.716 70 HD1 TYR 11 HD1 TYR 11 0.475 -5.335 -6.317 71 HD2 TYR 11 HD2 TYR 11 3.186 -2.068 -6.901 72 HE1 TYR 11 HE1 TYR 11 1.861 -6.134 -4.412 73 HE2 TYR 11 HE2 TYR 11 4.567 -2.863 -5.004 74 HH TYR 11 HH TYR 11 4.970 -5.109 -3.850 75 HA PRO 12 HA PRO 12 -0.848 -4.779 -8.375 76 1HB PRO 12 HB2 PRO 12 -2.925 -6.310 -9.337 77 2HB PRO 12 HB1 PRO 12 -3.095 -4.614 -8.862 78 1HG PRO 12 HG2 PRO 12 -3.112 -5.788 -11.574 79 2HG PRO 12 HG1 PRO 12 -3.692 -4.201 -11.042 80 1HD PRO 12 HD2 PRO 12 -1.211 -4.822 -12.328 81 2HD PRO 12 HD1 PRO 12 -1.759 -3.241 -11.874 82 H LYS 13 HN LYS 13 -0.197 -6.725 -7.500 83 HA LYS 13 HA LYS 13 1.003 -8.692 -9.389 84 1HB LYS 13 HB2 LYS 13 1.691 -7.658 -6.727 85 2HB LYS 13 HB1 LYS 13 1.788 -9.413 -6.841 86 1HG LYS 13 HG2 LYS 13 3.165 -9.131 -8.929 87 2HG LYS 13 HG1 LYS 13 3.177 -7.396 -8.615 88 1HD LYS 13 HD2 LYS 13 4.841 -7.624 -7.123 89 2HD LYS 13 HD1 LYS 13 3.914 -8.820 -6.218 90 1HE LYS 13 HE2 LYS 13 4.871 -9.982 -8.681 91 2HE LYS 13 HE1 LYS 13 6.219 -9.277 -7.788 92 1HZ LYS 13 HZ3 LYS 13 4.457 -10.644 -6.038 93 2HZ LYS 13 HZ2 LYS 13 4.969 -11.680 -7.284 94 3HZ LYS 13 HZ1 LYS 13 6.113 -10.897 -6.301 95 HA PRO 14 HA PRO 14 -2.204 -11.522 -8.234 96 1HB PRO 14 HB2 PRO 14 -1.076 -13.763 -9.354 97 2HB PRO 14 HB1 PRO 14 -1.887 -12.498 -10.295 98 1HG PRO 14 HG2 PRO 14 1.024 -13.071 -10.036 99 2HG PRO 14 HG1 PRO 14 0.152 -12.277 -11.356 100 1HD PRO 14 HD2 PRO 14 1.693 -10.986 -9.384 101 2HD PRO 14 HD1 PRO 14 0.570 -10.205 -10.472 102 H ALA 15 HN ALA 15 0.511 -11.153 -6.625 103 HA ALA 15 HA ALA 15 -0.111 -13.180 -4.627 104 1HB ALA 15 HB1 ALA 15 2.001 -13.642 -6.596 105 2HB ALA 15 HB3 ALA 15 2.616 -13.668 -4.944 106 3HB ALA 15 HB2 ALA 15 1.311 -14.756 -5.416 107 H CYS 16 HN CYS 16 0.289 -12.213 -2.684 108 HA CYS 16 HA CYS 16 1.987 -9.778 -2.685 109 1HB CYS 16 HB2 CYS 16 0.005 -10.881 -0.675 110 2HB CYS 16 HB1 CYS 16 0.974 -9.434 -0.401 111 H THR 17 HN THR 17 3.773 -9.549 -1.314 112 HA THR 17 HA THR 17 5.200 -11.961 -0.633 113 HB THR 17 HB THR 17 6.948 -10.552 0.000 114 HG1 THR 17 HG1 THR 17 6.639 -8.947 1.322 115 1HG2 THR 17 HG23 THR 17 5.915 -9.989 -2.317 116 2HG2 THR 17 HG22 THR 17 5.354 -8.510 -1.537 117 3HG2 THR 17 HG21 THR 17 7.082 -8.859 -1.629 118 H LEU 18 HN LEU 18 6.159 -10.896 2.003 119 HA LEU 18 HA LEU 18 3.712 -11.444 3.619 120 1HB LEU 18 HB2 LEU 18 5.123 -12.820 5.152 121 2HB LEU 18 HB1 LEU 18 5.015 -13.505 3.529 122 HG LEU 18 HG LEU 18 7.190 -11.854 3.280 123 1HD1 LEU 18 HD13 LEU 18 7.030 -12.878 6.114 124 2HD1 LEU 18 HD12 LEU 18 8.583 -12.573 5.337 125 3HD1 LEU 18 HD11 LEU 18 7.433 -11.254 5.555 126 1HD2 LEU 18 HD21 LEU 18 6.692 -14.438 2.857 127 2HD2 LEU 18 HD23 LEU 18 8.346 -13.833 2.932 128 3HD2 LEU 18 HD22 LEU 18 7.630 -14.619 4.339 129 H GLU 19 HN GLU 19 6.549 -9.526 3.183 130 HA GLU 19 HA GLU 19 7.250 -8.632 5.706 131 1HB GLU 19 HB2 GLU 19 6.777 -7.011 3.189 132 2HB GLU 19 HB1 GLU 19 7.530 -6.347 4.640 133 1HG GLU 19 HG2 GLU 19 9.506 -7.296 4.124 134 2HG GLU 19 HG1 GLU 19 8.748 -8.878 3.935 135 H TYR 20 HN TYR 20 6.352 -7.160 7.228 136 HA TYR 20 HA TYR 20 3.426 -6.725 6.866 137 1HB TYR 20 HB2 TYR 20 4.126 -7.986 8.882 138 2HB TYR 20 HB1 TYR 20 5.086 -6.601 9.400 139 HD1 TYR 20 HD2 TYR 20 1.668 -6.914 7.885 140 HD2 TYR 20 HD1 TYR 20 4.031 -5.540 11.197 141 HE1 TYR 20 HE2 TYR 20 -0.351 -5.898 8.902 142 HE2 TYR 20 HE1 TYR 20 2.012 -4.523 12.216 143 HH TYR 20 HH TYR 20 -0.170 -3.742 11.585 144 H ARG 21 HN ARG 21 3.590 -4.812 5.597 145 HA ARG 21 HA ARG 21 4.638 -2.435 7.086 146 1HB ARG 21 HB2 ARG 21 4.161 -2.447 4.113 147 2HB ARG 21 HB1 ARG 21 5.262 -1.440 5.053 148 1HG ARG 21 HG2 ARG 21 6.248 -3.913 5.617 149 2HG ARG 21 HG1 ARG 21 5.659 -4.165 3.973 150 1HD ARG 21 HD2 ARG 21 7.027 -2.423 3.104 151 2HD ARG 21 HD1 ARG 21 7.367 -1.785 4.712 152 HE ARG 21 HE ARG 21 8.292 -4.519 4.413 153 1HH1 ARG 21 HH11 ARG 21 9.760 -2.459 5.972 154 2HH1 ARG 21 HH12 ARG 21 11.122 -2.121 4.958 155 1HH2 ARG 21 HH21 ARG 21 9.702 -3.541 2.130 156 2HH2 ARG 21 HH22 ARG 21 11.088 -2.729 2.779 157 HA PRO 22 HA PRO 22 0.116 -2.045 7.005 158 1HB PRO 22 HB2 PRO 22 0.044 -0.463 9.280 159 2HB PRO 22 HB1 PRO 22 0.011 -2.250 9.286 160 1HG PRO 22 HG2 PRO 22 2.291 -0.396 9.888 161 2HG PRO 22 HG1 PRO 22 1.944 -2.003 10.552 162 1HD PRO 22 HD2 PRO 22 3.851 -1.499 8.582 163 2HD PRO 22 HD1 PRO 22 3.091 -3.081 8.863 164 H LEU 23 HN LEU 23 -0.074 -0.668 5.163 165 HA LEU 23 HA LEU 23 0.818 2.152 5.508 166 1HB LEU 23 HB2 LEU 23 -0.431 0.857 3.065 167 2HB LEU 23 HB1 LEU 23 0.523 2.341 3.127 168 HG LEU 23 HG LEU 23 1.867 -0.042 4.230 169 1HD1 LEU 23 HD13 LEU 23 1.192 0.183 1.293 170 2HD1 LEU 23 HD12 LEU 23 2.471 -0.849 1.932 171 3HD1 LEU 23 HD11 LEU 23 0.793 -1.150 2.378 172 1HD2 LEU 23 HD21 LEU 23 2.720 2.379 3.696 173 2HD2 LEU 23 HD23 LEU 23 3.766 0.993 3.388 174 3HD2 LEU 23 HD22 LEU 23 2.886 1.745 2.058 175 H CYS 24 HN CYS 24 -0.692 3.525 6.356 176 HA CYS 24 HA CYS 24 -3.488 2.658 6.477 177 1HB CYS 24 HB2 CYS 24 -1.872 4.661 7.843 178 2HB CYS 24 HB1 CYS 24 -3.392 5.334 7.303 179 H GLY 25 HN GLY 25 -4.679 2.826 4.639 180 1HA GLY 25 HA2 GLY 25 -4.322 4.420 2.385 181 2HA GLY 25 HA1 GLY 25 -5.861 3.991 2.992 182 H SER 26 HN SER 26 -5.613 6.579 1.877 183 HA SER 26 HA SER 26 -5.100 8.412 4.116 184 1HB SER 26 HB2 SER 26 -4.738 9.321 1.923 185 2HB SER 26 HB1 SER 26 -6.313 8.779 1.359 186 HG SER 26 HG SER 26 -5.917 11.102 2.123 187 H ASP 27 HN ASP 27 -7.624 6.330 3.300 188 HA ASP 27 HA ASP 27 -9.698 8.024 4.592 189 1HB ASP 27 HB2 ASP 27 -11.255 6.189 3.882 190 2HB ASP 27 HB1 ASP 27 -10.414 6.949 2.530 191 H ASN 28 HN ASN 28 -7.307 6.134 5.638 192 HA ASN 28 HA ASN 28 -6.961 5.301 7.815 193 1HB ASN 28 HB2 ASN 28 -9.950 5.162 8.214 194 2HB ASN 28 HB1 ASN 28 -8.685 5.277 9.437 195 1HD2 ASN 28 HD22 ASN 28 -10.239 8.676 8.855 196 2HD2 ASN 28 HD21 ASN 28 -10.899 7.157 9.227 197 H LYS 29 HN LYS 29 -7.508 3.737 5.297 198 HA LYS 29 HA LYS 29 -8.522 1.215 6.539 199 1HB LYS 29 HB2 LYS 29 -9.183 2.288 4.120 200 2HB LYS 29 HB1 LYS 29 -7.848 1.230 3.655 201 1HG LYS 29 HG2 LYS 29 -8.927 -0.679 4.706 202 2HG LYS 29 HG1 LYS 29 -10.214 0.352 5.334 203 1HD LYS 29 HD2 LYS 29 -10.924 0.891 3.046 204 2HD LYS 29 HD1 LYS 29 -9.614 -0.095 2.395 205 1HE LYS 29 HE2 LYS 29 -10.572 -2.075 3.577 206 2HE LYS 29 HE1 LYS 29 -11.928 -1.074 4.094 207 1HZ LYS 29 HZ3 LYS 29 -12.083 -0.558 1.569 208 2HZ LYS 29 HZ2 LYS 29 -11.233 -2.018 1.401 209 3HZ LYS 29 HZ1 LYS 29 -12.743 -1.996 2.180 210 H THR 30 HN THR 30 -6.681 0.532 7.657 211 HA THR 30 HA THR 30 -4.020 0.673 6.572 212 HB THR 30 HB THR 30 -5.188 -0.960 8.836 213 HG1 THR 30 HG1 THR 30 -3.370 1.098 9.193 214 1HG2 THR 30 HG23 THR 30 -3.097 -1.945 7.803 215 2HG2 THR 30 HG22 THR 30 -2.266 -0.452 8.234 216 3HG2 THR 30 HG21 THR 30 -2.935 -1.483 9.498 217 H TYR 31 HN TYR 31 -2.808 -0.817 5.500 218 HA TYR 31 HA TYR 31 -4.115 -3.399 4.733 219 1HB TYR 31 HB2 TYR 31 -2.457 -1.467 3.119 220 2HB TYR 31 HB1 TYR 31 -2.614 -3.148 2.638 221 HD1 TYR 31 HD1 TYR 31 -4.515 -0.033 3.350 222 HD2 TYR 31 HD2 TYR 31 -4.649 -3.984 1.669 223 HE1 TYR 31 HE1 TYR 31 -6.737 0.457 2.374 224 HE2 TYR 31 HE2 TYR 31 -6.874 -3.491 0.693 225 HH TYR 31 HH TYR 31 -8.159 -0.319 0.568 226 H GLY 32 HN GLY 32 -2.857 -5.217 5.121 227 1HA GLY 32 HA2 GLY 32 -0.854 -5.204 6.982 228 2HA GLY 32 HA1 GLY 32 -0.964 -6.470 5.794 229 H ASN 33 HN ASN 33 -0.164 -5.238 3.446 230 HA ASN 33 HA ASN 33 2.337 -3.793 4.124 231 1HB ASN 33 HB2 ASN 33 3.714 -5.296 2.744 232 2HB ASN 33 HB1 ASN 33 3.008 -6.128 4.107 233 1HD2 ASN 33 HD22 ASN 33 2.438 -8.318 1.199 234 2HD2 ASN 33 HD21 ASN 33 3.757 -7.790 2.122 235 H LYS 34 HN LYS 34 3.573 -3.741 1.794 236 HA LYS 34 HA LYS 34 2.233 -1.741 0.334 237 1HB LYS 34 HB2 LYS 34 4.146 -1.892 -1.106 238 2HB LYS 34 HB1 LYS 34 4.708 -2.198 0.527 239 1HG LYS 34 HG2 LYS 34 4.513 -4.657 0.096 240 2HG LYS 34 HG1 LYS 34 4.066 -4.288 -1.572 241 1HD LYS 34 HD2 LYS 34 6.612 -3.198 -0.383 242 2HD LYS 34 HD1 LYS 34 6.556 -4.806 -1.108 243 1HE LYS 34 HE2 LYS 34 7.039 -3.653 -3.024 244 2HE LYS 34 HE1 LYS 34 5.296 -3.381 -3.038 245 1HZ LYS 34 HZ3 LYS 34 6.059 -1.404 -1.458 246 2HZ LYS 34 HZ2 LYS 34 7.461 -1.541 -2.408 247 3HZ LYS 34 HZ1 LYS 34 5.958 -1.243 -3.143 248 H CYS 35 HN CYS 35 2.240 -5.259 -0.115 249 HA CYS 35 HA CYS 35 1.238 -5.043 -2.845 250 1HB CYS 35 HB2 CYS 35 2.518 -7.028 -2.184 251 2HB CYS 35 HB1 CYS 35 1.305 -7.417 -0.961 252 H ASN 36 HN ASN 36 -0.139 -5.422 0.371 253 HA ASN 36 HA ASN 36 -2.836 -5.894 -0.661 254 1HB ASN 36 HB2 ASN 36 -1.588 -5.526 2.037 255 2HB ASN 36 HB1 ASN 36 -3.324 -5.264 1.873 256 1HD2 ASN 36 HD22 ASN 36 -1.811 -9.037 1.640 257 2HD2 ASN 36 HD21 ASN 36 -0.789 -7.689 1.766 258 H PHE 37 HN PHE 37 -0.832 -3.212 0.224 259 HA PHE 37 HA PHE 37 -3.050 -1.276 0.327 260 1HB PHE 37 HB2 PHE 37 -0.895 -1.205 1.663 261 2HB PHE 37 HB1 PHE 37 -0.099 -0.640 0.299 262 HD1 PHE 37 HD1 PHE 37 -2.839 0.280 2.598 263 HD2 PHE 37 HD2 PHE 37 -0.313 1.373 -0.664 264 HE1 PHE 37 HE1 PHE 37 -3.639 2.616 2.770 265 HE2 PHE 37 HE2 PHE 37 -1.101 3.710 -0.522 266 HZ PHE 37 HZ PHE 37 -2.764 4.340 1.205 267 H CYS 38 HN CYS 38 -0.592 -2.385 -1.759 268 HA CYS 38 HA CYS 38 -1.006 -0.168 -3.649 269 1HB CYS 38 HB2 CYS 38 1.254 -1.121 -3.493 270 2HB CYS 38 HB1 CYS 38 0.652 -2.685 -4.042 271 H ASN 39 HN ASN 39 -1.646 -3.710 -3.694 272 HA ASN 39 HA ASN 39 -2.885 -3.908 -6.193 273 1HB ASN 39 HB2 ASN 39 -3.650 -5.171 -3.541 274 2HB ASN 39 HB1 ASN 39 -4.447 -5.594 -5.056 275 1HD2 ASN 39 HD22 ASN 39 -1.698 -8.025 -4.738 276 2HD2 ASN 39 HD21 ASN 39 -3.191 -7.716 -3.993 277 H ALA 40 HN ALA 40 -3.952 -2.200 -3.359 278 HA ALA 40 HA ALA 40 -6.678 -1.817 -4.367 279 1HB ALA 40 HB2 ALA 40 -5.159 -0.578 -2.047 280 2HB ALA 40 HB1 ALA 40 -6.860 -0.269 -2.397 281 3HB ALA 40 HB3 ALA 40 -6.332 -1.891 -1.949 282 H VAL 41 HN VAL 41 -3.746 0.156 -3.905 283 HA VAL 41 HA VAL 41 -4.712 2.594 -4.979 284 HB VAL 41 HB VAL 41 -1.927 1.409 -5.196 285 1HG1 VAL 41 HG11 VAL 41 -3.035 3.783 -6.283 286 2HG1 VAL 41 HG13 VAL 41 -2.023 4.269 -4.924 287 3HG1 VAL 41 HG12 VAL 41 -1.338 3.310 -6.236 288 1HG2 VAL 41 HG22 VAL 41 -3.266 1.856 -2.884 289 2HG2 VAL 41 HG21 VAL 41 -1.526 2.090 -3.039 290 3HG2 VAL 41 HG23 VAL 41 -2.616 3.472 -3.163 291 H VAL 42 HN VAL 42 -3.351 -0.240 -6.587 292 HA VAL 42 HA VAL 42 -3.279 0.871 -9.224 293 HB VAL 42 HB VAL 42 -2.987 -1.498 -9.932 294 1HG1 VAL 42 HG13 VAL 42 -1.337 -0.039 -8.128 295 2HG1 VAL 42 HG12 VAL 42 -1.278 -1.734 -7.644 296 3HG1 VAL 42 HG11 VAL 42 -0.843 -1.271 -9.289 297 1HG2 VAL 42 HG22 VAL 42 -3.948 -1.950 -7.143 298 2HG2 VAL 42 HG21 VAL 42 -4.380 -2.809 -8.621 299 3HG2 VAL 42 HG23 VAL 42 -2.818 -3.098 -7.855 300 H GLU 43 HN GLU 43 -5.657 -1.189 -7.503 301 HA GLU 43 HA GLU 43 -7.495 -0.949 -9.809 302 1HB GLU 43 HB2 GLU 43 -7.062 -2.991 -7.985 303 2HB GLU 43 HB1 GLU 43 -8.521 -2.229 -7.385 304 1HG GLU 43 HG2 GLU 43 -9.710 -3.231 -8.998 305 2HG GLU 43 HG1 GLU 43 -8.754 -2.380 -10.211 306 H SER 44 HN SER 44 -6.698 1.253 -7.725 307 HA SER 44 HA SER 44 -9.529 2.009 -7.104 308 1HB SER 44 HB2 SER 44 -8.782 3.049 -5.058 309 2HB SER 44 HB1 SER 44 -8.145 1.408 -5.084 310 HG SER 44 HG SER 44 -6.846 3.834 -5.216 311 H ASN 45 HN ASN 45 -7.260 2.702 -9.234 312 HA ASN 45 HA ASN 45 -6.797 4.600 -10.532 313 1HB ASN 45 HB2 ASN 45 -9.293 5.375 -9.067 314 2HB ASN 45 HB1 ASN 45 -8.385 6.637 -9.893 315 1HD2 ASN 45 HD22 ASN 45 -9.993 5.743 -12.893 316 2HD2 ASN 45 HD21 ASN 45 -9.577 6.974 -11.800 317 H GLY 46 HN GLY 46 -5.914 4.179 -7.543 318 1HA GLY 46 HA2 GLY 46 -4.286 5.229 -6.224 319 2HA GLY 46 HA1 GLY 46 -4.129 6.459 -7.471 320 H THR 47 HN THR 47 -7.277 5.808 -6.181 321 HA THR 47 HA THR 47 -7.396 8.528 -5.064 322 HB THR 47 HB THR 47 -9.748 8.176 -4.897 323 HG1 THR 47 HG1 THR 47 -10.591 6.271 -4.525 324 1HG2 THR 47 HG21 THR 47 -8.343 7.478 -7.285 325 2HG2 THR 47 HG23 THR 47 -9.774 6.452 -7.170 326 3HG2 THR 47 HG22 THR 47 -9.940 8.208 -7.133 327 H LEU 48 HN LEU 48 -6.388 5.544 -3.967 328 HA LEU 48 HA LEU 48 -7.445 5.731 -1.248 329 1HB LEU 48 HB2 LEU 48 -7.146 3.510 -1.978 330 2HB LEU 48 HB1 LEU 48 -5.599 3.874 -2.736 331 HG LEU 48 HG LEU 48 -4.525 4.089 -0.583 332 1HD1 LEU 48 HD13 LEU 48 -7.283 4.398 0.309 333 2HD1 LEU 48 HD12 LEU 48 -6.390 3.243 1.300 334 3HD1 LEU 48 HD11 LEU 48 -5.790 4.888 1.104 335 1HD2 LEU 48 HD22 LEU 48 -4.881 1.793 -1.517 336 2HD2 LEU 48 HD21 LEU 48 -4.762 1.810 0.243 337 3HD2 LEU 48 HD23 LEU 48 -6.339 1.661 -0.534 338 H THR 49 HN THR 49 -4.094 5.214 -2.126 339 HA THR 49 HA THR 49 -2.112 6.211 -1.383 340 HB THR 49 HB THR 49 -2.040 8.477 -1.611 341 HG1 THR 49 HG1 THR 49 -3.715 9.796 -0.557 342 1HG2 THR 49 HG22 THR 49 -3.916 7.530 -3.217 343 2HG2 THR 49 HG21 THR 49 -4.969 8.539 -2.224 344 3HG2 THR 49 HG23 THR 49 -3.625 9.266 -3.104 345 H LEU 50 HN LEU 50 -1.267 7.286 0.815 346 HA LEU 50 HA LEU 50 -3.135 6.435 2.954 347 1HB LEU 50 HB2 LEU 50 -1.143 5.596 4.209 348 2HB LEU 50 HB1 LEU 50 -1.602 4.644 2.824 349 HG LEU 50 HG LEU 50 0.874 5.177 3.257 350 1HD1 LEU 50 HD11 LEU 50 -0.686 5.089 0.777 351 2HD1 LEU 50 HD13 LEU 50 0.956 5.706 0.592 352 3HD1 LEU 50 HD12 LEU 50 0.687 4.105 1.284 353 1HD2 LEU 50 HD22 LEU 50 0.513 7.647 3.512 354 2HD2 LEU 50 HD21 LEU 50 1.742 7.220 2.326 355 3HD2 LEU 50 HD23 LEU 50 0.139 7.715 1.793 356 H SER 51 HN SER 51 -2.710 7.259 4.993 357 HA SER 51 HA SER 51 -2.083 10.080 5.008 358 1HB SER 51 HB2 SER 51 -3.886 9.160 6.179 359 2HB SER 51 HB1 SER 51 -3.037 8.101 7.150 360 HG SER 51 HG SER 51 -3.279 10.893 7.253 361 H HIS 52 HN HIS 52 -0.415 7.276 5.241 362 HA HIS 52 HA HIS 52 2.128 8.222 5.533 363 1HB HIS 52 HB2 HIS 52 2.592 7.825 8.028 364 2HB HIS 52 HB1 HIS 52 1.724 9.304 7.622 365 HD1 HIS 52 HD1 HIS 52 1.291 5.952 9.222 366 HD2 HIS 52 HD2 HIS 52 -1.055 9.287 8.348 367 HE1 HIS 52 HE1 HIS 52 -0.876 5.650 10.486 368 H PHE 53 HN PHE 53 3.729 6.560 6.118 369 HA PHE 53 HA PHE 53 2.703 3.886 5.507 370 1HB PHE 53 HB2 PHE 53 5.496 4.952 5.993 371 2HB PHE 53 HB1 PHE 53 5.134 3.263 5.633 372 HD1 PHE 53 HD2 PHE 53 4.302 6.688 4.324 373 HD2 PHE 53 HD1 PHE 53 5.200 2.587 3.413 374 HE1 PHE 53 HE2 PHE 53 4.208 7.207 1.900 375 HE2 PHE 53 HE1 PHE 53 5.107 3.106 0.992 376 HZ PHE 53 HZ PHE 53 4.611 5.415 0.237 377 H GLY 54 HN GLY 54 1.820 2.819 7.158 378 1HA GLY 54 HA2 GLY 54 2.849 1.514 9.202 379 2HA GLY 54 HA1 GLY 54 2.868 3.110 9.877 380 H LYS 55 HN LYS 55 1.330 1.723 11.337 381 HA LYS 55 HA LYS 55 -1.409 1.528 10.341 382 1HB LYS 55 HB2 LYS 55 -1.408 1.535 13.201 383 2HB LYS 55 HB1 LYS 55 -1.663 0.173 12.119 384 1HG LYS 55 HG2 LYS 55 0.851 -0.061 11.967 385 2HG LYS 55 HG1 LYS 55 0.969 1.140 13.253 386 1HD LYS 55 HD2 LYS 55 -0.597 -0.355 14.609 387 2HD LYS 55 HD1 LYS 55 -0.316 -1.595 13.386 388 1HE LYS 55 HE2 LYS 55 1.507 -2.170 14.590 389 2HE LYS 55 HE1 LYS 55 2.241 -0.688 13.979 390 1HZ LYS 55 HZ1 LYS 55 0.525 -0.092 16.139 391 2HZ LYS 55 HZ3 LYS 55 1.615 -1.305 16.608 392 3HZ LYS 55 HZ2 LYS 55 2.198 0.172 16.002 393 H CYS 56 HN CYS 56 -3.163 2.844 11.062 394 HA CYS 56 HA CYS 56 -2.654 5.633 11.065 395 1HB CYS 56 HB2 CYS 56 -5.056 3.974 11.823 396 2HB CYS 56 HB1 CYS 56 -5.083 5.734 11.942 No H/Q in entry = 396 Start of MODEL 10 Raw file had 401 H/Q atoms Start of MODEL 10 1 1H LEU 1 HT3 LEU 1 12.364 13.890 -1.574 2 2H LEU 1 HT2 LEU 1 12.599 15.055 -2.790 3 3H LEU 1 HT1 LEU 1 13.796 14.799 -1.611 4 HA LEU 1 HA LEU 1 12.847 16.180 -0.175 5 1HB LEU 1 HB2 LEU 1 12.178 16.981 -2.752 6 2HB LEU 1 HB1 LEU 1 10.642 17.054 -1.890 7 HG LEU 1 HG LEU 1 12.430 18.140 -0.071 8 1HD1 LEU 1 HD12 LEU 1 13.453 18.463 -2.803 9 2HD1 LEU 1 HD11 LEU 1 13.228 19.996 -1.958 10 3HD1 LEU 1 HD13 LEU 1 14.259 18.748 -1.260 11 1HD2 LEU 1 HD22 LEU 1 10.065 18.825 -1.139 12 2HD2 LEU 1 HD21 LEU 1 11.053 19.982 -0.247 13 3HD2 LEU 1 HD23 LEU 1 11.087 19.968 -2.010 14 H ALA 2 HN ALA 2 12.028 14.236 1.044 15 HA ALA 2 HA ALA 2 10.315 13.132 2.210 16 1HB ALA 2 HB1 ALA 2 9.174 15.827 1.560 17 2HB ALA 2 HB3 ALA 2 8.115 14.603 2.258 18 3HB ALA 2 HB2 ALA 2 9.554 15.125 3.133 19 H ALA 3 HN ALA 3 9.786 11.327 1.020 20 HA ALA 3 HA ALA 3 7.764 11.697 -1.155 21 1HB ALA 3 HB3 ALA 3 10.287 10.462 -1.265 22 2HB ALA 3 HB2 ALA 3 9.126 9.135 -1.218 23 3HB ALA 3 HB1 ALA 3 9.011 10.362 -2.479 24 H VAL 4 HN VAL 4 5.950 11.450 0.250 25 HA VAL 4 HA VAL 4 5.798 9.041 1.936 26 HB VAL 4 HB VAL 4 3.630 9.929 2.649 27 1HG1 VAL 4 HG12 VAL 4 6.071 11.622 2.595 28 2HG1 VAL 4 HG11 VAL 4 4.579 12.426 3.078 29 3HG1 VAL 4 HG13 VAL 4 5.151 11.018 3.972 30 1HG2 VAL 4 HG22 VAL 4 3.774 11.226 0.087 31 2HG2 VAL 4 HG21 VAL 4 2.409 11.150 1.202 32 3HG2 VAL 4 HG23 VAL 4 3.587 12.455 1.339 33 H SER 5 HN SER 5 6.050 7.685 -0.103 34 HA SER 5 HA SER 5 3.368 6.844 -0.984 35 1HB SER 5 HB2 SER 5 5.406 7.377 -3.132 36 2HB SER 5 HB1 SER 5 3.661 7.192 -3.286 37 HG SER 5 HG SER 5 4.835 9.418 -3.242 38 H VAL 6 HN VAL 6 3.374 4.660 -1.705 39 HA VAL 6 HA VAL 6 5.906 3.226 -1.113 40 HB VAL 6 HB VAL 6 3.084 2.188 -1.395 41 1HG1 VAL 6 HG13 VAL 6 5.742 0.898 -0.981 42 2HG1 VAL 6 HG12 VAL 6 4.389 0.260 -0.045 43 3HG1 VAL 6 HG11 VAL 6 4.311 0.279 -1.807 44 1HG2 VAL 6 HG21 VAL 6 4.484 3.474 0.779 45 2HG2 VAL 6 HG23 VAL 6 2.813 2.913 0.723 46 3HG2 VAL 6 HG22 VAL 6 4.098 1.811 1.218 47 H ASP 7 HN ASP 7 4.836 4.591 -3.661 48 HA ASP 7 HA ASP 7 5.070 4.249 -5.975 49 1HB ASP 7 HB2 ASP 7 7.342 3.576 -5.388 50 2HB ASP 7 HB1 ASP 7 6.782 1.956 -4.971 51 H CYS 8 HN CYS 8 4.065 3.053 -7.642 52 HA CYS 8 HA CYS 8 2.862 0.434 -6.967 53 1HB CYS 8 HB2 CYS 8 1.333 2.968 -7.388 54 2HB CYS 8 HB1 CYS 8 0.673 1.477 -8.068 55 H SER 9 HN SER 9 4.911 1.533 -8.859 56 HA SER 9 HA SER 9 3.649 1.367 -11.503 57 1HB SER 9 HB2 SER 9 5.493 2.869 -11.377 58 2HB SER 9 HB1 SER 9 6.500 1.683 -10.554 59 HG SER 9 HG SER 9 6.954 0.789 -12.415 60 H GLU 10 HN GLU 10 3.985 -0.948 -9.396 61 HA GLU 10 HA GLU 10 4.593 -2.989 -11.459 62 1HB GLU 10 HB2 GLU 10 5.891 -2.888 -8.717 63 2HB GLU 10 HB1 GLU 10 6.007 -4.246 -9.835 64 1HG GLU 10 HG2 GLU 10 7.965 -3.046 -10.300 65 2HG GLU 10 HG1 GLU 10 6.854 -2.450 -11.534 66 H TYR 11 HN TYR 11 2.093 -2.194 -10.434 67 HA TYR 11 HA TYR 11 1.303 -4.645 -8.975 68 1HB TYR 11 HB2 TYR 11 0.694 -1.765 -8.295 69 2HB TYR 11 HB1 TYR 11 -0.348 -3.068 -7.733 70 HD1 TYR 11 HD1 TYR 11 0.630 -4.927 -6.320 71 HD2 TYR 11 HD2 TYR 11 2.841 -1.389 -7.327 72 HE1 TYR 11 HE1 TYR 11 2.273 -5.436 -4.526 73 HE2 TYR 11 HE2 TYR 11 4.475 -1.896 -5.533 74 HH TYR 11 HH TYR 11 5.252 -4.055 -4.318 75 HA PRO 12 HA PRO 12 -0.704 -4.811 -8.009 76 1HB PRO 12 HB2 PRO 12 -2.730 -6.657 -8.317 77 2HB PRO 12 HB1 PRO 12 -3.010 -4.950 -7.954 78 1HG PRO 12 HG2 PRO 12 -3.554 -6.406 -10.453 79 2HG PRO 12 HG1 PRO 12 -4.093 -4.786 -9.979 80 1HD PRO 12 HD2 PRO 12 -1.876 -5.518 -11.679 81 2HD PRO 12 HD1 PRO 12 -2.515 -3.934 -11.469 82 H LYS 13 HN LYS 13 0.362 -6.605 -7.165 83 HA LYS 13 HA LYS 13 1.491 -8.498 -9.130 84 1HB LYS 13 HB2 LYS 13 2.292 -7.384 -6.573 85 2HB LYS 13 HB1 LYS 13 2.427 -9.141 -6.562 86 1HG LYS 13 HG2 LYS 13 3.633 -8.940 -8.796 87 2HG LYS 13 HG1 LYS 13 3.697 -7.201 -8.502 88 1HD LYS 13 HD2 LYS 13 4.680 -7.951 -6.164 89 2HD LYS 13 HD1 LYS 13 5.098 -9.417 -7.052 90 1HE LYS 13 HE2 LYS 13 6.046 -7.759 -8.841 91 2HE LYS 13 HE1 LYS 13 6.042 -6.598 -7.514 92 1HZ LYS 13 HZ1 LYS 13 7.340 -8.200 -6.205 93 2HZ LYS 13 HZ3 LYS 13 7.408 -9.233 -7.547 94 3HZ LYS 13 HZ2 LYS 13 8.154 -7.707 -7.612 95 HA PRO 14 HA PRO 14 -1.384 -11.634 -7.957 96 1HB PRO 14 HB2 PRO 14 -0.085 -13.744 -9.147 97 2HB PRO 14 HB1 PRO 14 -1.030 -12.540 -10.038 98 1HG PRO 14 HG2 PRO 14 1.929 -12.838 -9.852 99 2HG PRO 14 HG1 PRO 14 0.954 -12.119 -11.143 100 1HD PRO 14 HD2 PRO 14 2.410 -10.702 -9.199 101 2HD PRO 14 HD1 PRO 14 1.170 -10.024 -10.234 102 H ALA 15 HN ALA 15 1.311 -11.075 -6.361 103 HA ALA 15 HA ALA 15 0.895 -13.292 -4.483 104 1HB ALA 15 HB2 ALA 15 2.924 -13.512 -6.433 105 2HB ALA 15 HB1 ALA 15 3.746 -13.080 -4.932 106 3HB ALA 15 HB3 ALA 15 2.718 -14.513 -4.994 107 H CYS 16 HN CYS 16 0.806 -12.230 -2.557 108 HA CYS 16 HA CYS 16 2.296 -9.683 -2.263 109 1HB CYS 16 HB2 CYS 16 0.251 -10.992 -0.442 110 2HB CYS 16 HB1 CYS 16 0.949 -9.389 -0.216 111 H THR 17 HN THR 17 3.979 -9.426 -0.820 112 HA THR 17 HA THR 17 5.512 -11.667 -0.007 113 HB THR 17 HB THR 17 6.799 -10.102 1.339 114 HG1 THR 17 HG1 THR 17 5.790 -8.567 2.317 115 1HG2 THR 17 HG23 THR 17 6.956 -9.926 -1.141 116 2HG2 THR 17 HG22 THR 17 5.707 -8.681 -1.105 117 3HG2 THR 17 HG21 THR 17 7.267 -8.390 -0.334 118 H LEU 18 HN LEU 18 6.048 -11.301 2.735 119 HA LEU 18 HA LEU 18 3.399 -11.889 3.977 120 1HB LEU 18 HB2 LEU 18 5.939 -13.392 4.643 121 2HB LEU 18 HB1 LEU 18 4.290 -13.787 5.131 122 HG LEU 18 HG LEU 18 5.063 -13.632 2.220 123 1HD1 LEU 18 HD12 LEU 18 5.219 -16.043 4.054 124 2HD1 LEU 18 HD11 LEU 18 5.371 -16.094 2.296 125 3HD1 LEU 18 HD13 LEU 18 6.583 -15.252 3.263 126 1HD2 LEU 18 HD23 LEU 18 2.828 -14.859 3.842 127 2HD2 LEU 18 HD22 LEU 18 2.708 -13.673 2.543 128 3HD2 LEU 18 HD21 LEU 18 3.139 -15.343 2.175 129 H GLU 19 HN GLU 19 6.411 -10.227 4.203 130 HA GLU 19 HA GLU 19 6.760 -9.959 6.984 131 1HB GLU 19 HB2 GLU 19 7.024 -7.612 5.100 132 2HB GLU 19 HB1 GLU 19 7.984 -7.977 6.533 133 1HG GLU 19 HG2 GLU 19 8.040 -9.359 3.849 134 2HG GLU 19 HG1 GLU 19 9.372 -8.580 4.699 135 H TYR 20 HN TYR 20 6.262 -7.502 7.958 136 HA TYR 20 HA TYR 20 3.360 -7.057 7.428 137 1HB TYR 20 HB2 TYR 20 3.802 -8.368 9.559 138 2HB TYR 20 HB1 TYR 20 4.576 -6.912 10.192 139 HD1 TYR 20 HD2 TYR 20 1.575 -7.298 7.983 140 HD2 TYR 20 HD1 TYR 20 3.099 -6.019 11.791 141 HE1 TYR 20 HE2 TYR 20 -0.647 -6.350 8.548 142 HE2 TYR 20 HE1 TYR 20 0.878 -5.072 12.360 143 HH TYR 20 HH TYR 20 -1.342 -5.105 11.764 144 H ARG 21 HN ARG 21 4.209 -5.276 6.101 145 HA ARG 21 HA ARG 21 5.007 -2.907 7.755 146 1HB ARG 21 HB2 ARG 21 5.263 -2.882 4.772 147 2HB ARG 21 HB1 ARG 21 6.286 -2.116 5.987 148 1HG ARG 21 HG2 ARG 21 6.751 -4.699 6.602 149 2HG ARG 21 HG1 ARG 21 6.397 -4.876 4.884 150 1HD ARG 21 HD2 ARG 21 8.783 -4.505 5.144 151 2HD ARG 21 HD1 ARG 21 8.069 -3.069 4.410 152 HE ARG 21 HE ARG 21 8.188 -2.876 7.307 153 1HH1 ARG 21 HH11 ARG 21 10.893 -3.558 5.747 154 2HH1 ARG 21 HH12 ARG 21 11.598 -1.976 5.754 155 1HH2 ARG 21 HH21 ARG 21 8.677 -0.387 6.729 156 2HH2 ARG 21 HH22 ARG 21 10.345 -0.183 6.310 157 HA PRO 22 HA PRO 22 0.639 -2.491 6.452 158 1HB PRO 22 HB2 PRO 22 -0.085 -1.086 8.717 159 2HB PRO 22 HB1 PRO 22 -0.115 -2.857 8.578 160 1HG PRO 22 HG2 PRO 22 1.889 -1.099 9.946 161 2HG PRO 22 HG1 PRO 22 1.374 -2.744 10.357 162 1HD PRO 22 HD2 PRO 22 3.762 -2.131 9.063 163 2HD PRO 22 HD1 PRO 22 2.955 -3.712 8.986 164 H LEU 23 HN LEU 23 0.117 -0.895 5.040 165 HA LEU 23 HA LEU 23 1.235 1.829 5.583 166 1HB LEU 23 HB2 LEU 23 0.186 0.803 2.935 167 2HB LEU 23 HB1 LEU 23 1.224 2.200 3.225 168 HG LEU 23 HG LEU 23 2.246 -0.428 4.176 169 1HD1 LEU 23 HD12 LEU 23 1.773 0.275 1.295 170 2HD1 LEU 23 HD11 LEU 23 3.169 -0.703 1.752 171 3HD1 LEU 23 HD13 LEU 23 1.538 -1.268 2.116 172 1HD2 LEU 23 HD21 LEU 23 3.284 2.149 3.059 173 2HD2 LEU 23 HD23 LEU 23 3.801 1.261 4.492 174 3HD2 LEU 23 HD22 LEU 23 4.278 0.702 2.889 175 H CYS 24 HN CYS 24 -0.279 3.318 6.217 176 HA CYS 24 HA CYS 24 -3.115 2.604 6.148 177 1HB CYS 24 HB2 CYS 24 -2.580 3.843 8.071 178 2HB CYS 24 HB1 CYS 24 -1.521 4.921 7.205 179 H GLY 25 HN GLY 25 -4.652 3.433 4.777 180 1HA GLY 25 HA2 GLY 25 -3.874 4.483 2.205 181 2HA GLY 25 HA1 GLY 25 -5.443 4.344 2.810 182 H SER 26 HN SER 26 -5.338 6.611 1.524 183 HA SER 26 HA SER 26 -4.377 8.731 3.365 184 1HB SER 26 HB2 SER 26 -4.141 8.786 0.797 185 2HB SER 26 HB1 SER 26 -5.862 9.160 0.766 186 HG SER 26 HG SER 26 -4.557 11.045 0.822 187 H ASP 27 HN ASP 27 -7.043 6.843 3.244 188 HA ASP 27 HA ASP 27 -8.948 9.026 3.927 189 1HB ASP 27 HB2 ASP 27 -10.690 7.362 3.700 190 2HB ASP 27 HB1 ASP 27 -9.625 7.205 2.303 191 H ASN 28 HN ASN 28 -7.357 6.163 5.194 192 HA ASN 28 HA ASN 28 -6.662 6.442 7.639 193 1HB ASN 28 HB2 ASN 28 -8.479 7.972 8.251 194 2HB ASN 28 HB1 ASN 28 -9.673 6.716 7.918 195 1HD2 ASN 28 HD22 ASN 28 -7.289 6.311 11.255 196 2HD2 ASN 28 HD21 ASN 28 -6.703 7.186 9.924 197 H LYS 29 HN LYS 29 -6.915 4.386 5.705 198 HA LYS 29 HA LYS 29 -8.156 2.207 7.338 199 1HB LYS 29 HB2 LYS 29 -8.263 0.907 5.220 200 2HB LYS 29 HB1 LYS 29 -9.203 2.396 5.132 201 1HG LYS 29 HG2 LYS 29 -7.123 3.473 4.100 202 2HG LYS 29 HG1 LYS 29 -6.492 1.834 3.921 203 1HD LYS 29 HD2 LYS 29 -9.008 2.989 2.696 204 2HD LYS 29 HD1 LYS 29 -7.591 2.359 1.856 205 1HE LYS 29 HE2 LYS 29 -8.866 0.467 1.709 206 2HE LYS 29 HE1 LYS 29 -8.254 0.188 3.338 207 1HZ LYS 29 HZ2 LYS 29 -10.523 1.914 3.333 208 2HZ LYS 29 HZ1 LYS 29 -10.880 0.423 2.604 209 3HZ LYS 29 HZ3 LYS 29 -10.271 0.467 4.187 210 H THR 30 HN THR 30 -6.915 0.010 6.839 211 HA THR 30 HA THR 30 -3.978 0.615 6.781 212 HB THR 30 HB THR 30 -5.440 -1.282 8.647 213 HG1 THR 30 HG1 THR 30 -5.314 0.288 10.011 214 1HG2 THR 30 HG21 THR 30 -2.541 -0.863 7.984 215 2HG2 THR 30 HG23 THR 30 -2.998 -1.336 9.619 216 3HG2 THR 30 HG22 THR 30 -3.415 -2.370 8.253 217 H TYR 31 HN TYR 31 -2.782 -0.780 5.536 218 HA TYR 31 HA TYR 31 -4.164 -3.227 4.496 219 1HB TYR 31 HB2 TYR 31 -2.291 -1.280 3.172 220 2HB TYR 31 HB1 TYR 31 -2.437 -2.931 2.574 221 HD1 TYR 31 HD1 TYR 31 -4.445 0.107 3.423 222 HD2 TYR 31 HD2 TYR 31 -4.274 -3.581 1.238 223 HE1 TYR 31 HE1 TYR 31 -6.554 0.695 2.262 224 HE2 TYR 31 HE2 TYR 31 -6.379 -2.995 0.073 225 HH TYR 31 HH TYR 31 -7.572 -0.153 -0.246 226 H GLY 32 HN GLY 32 -3.076 -5.151 4.827 227 1HA GLY 32 HA2 GLY 32 -1.235 -5.464 6.828 228 2HA GLY 32 HA1 GLY 32 -1.321 -6.593 5.489 229 H ASN 33 HN ASN 33 -0.277 -5.286 3.362 230 HA ASN 33 HA ASN 33 2.157 -3.891 4.257 231 1HB ASN 33 HB2 ASN 33 3.655 -5.447 3.013 232 2HB ASN 33 HB1 ASN 33 2.879 -6.187 4.388 233 1HD2 ASN 33 HD22 ASN 33 2.441 -8.615 1.675 234 2HD2 ASN 33 HD21 ASN 33 3.689 -8.038 2.667 235 H LYS 34 HN LYS 34 3.604 -3.997 1.942 236 HA LYS 34 HA LYS 34 2.462 -1.968 0.377 237 1HB LYS 34 HB2 LYS 34 4.392 -2.274 -0.984 238 2HB LYS 34 HB1 LYS 34 4.889 -2.648 0.654 239 1HG LYS 34 HG2 LYS 34 4.434 -5.080 0.157 240 2HG LYS 34 HG1 LYS 34 4.176 -4.623 -1.530 241 1HD LYS 34 HD2 LYS 34 6.684 -3.686 -0.203 242 2HD LYS 34 HD1 LYS 34 6.579 -5.386 -0.664 243 1HE LYS 34 HE2 LYS 34 6.320 -4.879 -2.948 244 2HE LYS 34 HE1 LYS 34 5.827 -3.219 -2.617 245 1HZ LYS 34 HZ3 LYS 34 8.511 -4.176 -1.856 246 2HZ LYS 34 HZ2 LYS 34 8.199 -3.647 -3.441 247 3HZ LYS 34 HZ1 LYS 34 7.986 -2.587 -2.130 248 H CYS 35 HN CYS 35 2.441 -5.503 -0.157 249 HA CYS 35 HA CYS 35 1.470 -5.323 -2.849 250 1HB CYS 35 HB2 CYS 35 2.484 -7.383 -1.989 251 2HB CYS 35 HB1 CYS 35 1.156 -7.568 -0.842 252 H ASN 36 HN ASN 36 -0.217 -5.608 0.274 253 HA ASN 36 HA ASN 36 -2.823 -5.746 -1.027 254 1HB ASN 36 HB2 ASN 36 -1.911 -5.469 1.830 255 2HB ASN 36 HB1 ASN 36 -3.613 -5.309 1.395 256 1HD2 ASN 36 HD21 ASN 36 -0.898 -7.570 1.493 257 2HD2 ASN 36 HD22 ASN 36 -1.822 -8.971 1.248 258 H PHE 37 HN PHE 37 -0.781 -3.230 0.315 259 HA PHE 37 HA PHE 37 -2.836 -1.198 0.420 260 1HB PHE 37 HB2 PHE 37 -0.597 -1.167 1.611 261 2HB PHE 37 HB1 PHE 37 0.124 -0.654 0.185 262 HD1 PHE 37 HD1 PHE 37 -2.763 0.291 2.324 263 HD2 PHE 37 HD2 PHE 37 0.231 1.428 -0.484 264 HE1 PHE 37 HE1 PHE 37 -3.541 2.640 2.501 265 HE2 PHE 37 HE2 PHE 37 -0.502 3.787 -0.349 266 HZ PHE 37 HZ PHE 37 -2.381 4.413 1.141 267 H CYS 38 HN CYS 38 -0.390 -2.120 -1.868 268 HA CYS 38 HA CYS 38 -1.124 0.090 -3.651 269 1HB CYS 38 HB2 CYS 38 1.208 -0.708 -3.666 270 2HB CYS 38 HB1 CYS 38 0.674 -2.281 -4.261 271 H ASN 39 HN ASN 39 -1.674 -3.437 -3.554 272 HA ASN 39 HA ASN 39 -2.962 -3.738 -6.043 273 1HB ASN 39 HB2 ASN 39 -3.543 -4.986 -3.342 274 2HB ASN 39 HB1 ASN 39 -4.411 -5.454 -4.805 275 1HD2 ASN 39 HD22 ASN 39 -1.645 -7.830 -4.767 276 2HD2 ASN 39 HD21 ASN 39 -3.160 -7.593 -4.039 277 H ALA 40 HN ALA 40 -3.904 -2.000 -3.199 278 HA ALA 40 HA ALA 40 -6.701 -1.698 -4.043 279 1HB ALA 40 HB3 ALA 40 -5.068 -0.432 -1.817 280 2HB ALA 40 HB2 ALA 40 -6.778 -0.097 -2.089 281 3HB ALA 40 HB1 ALA 40 -6.258 -1.724 -1.651 282 H VAL 41 HN VAL 41 -3.719 0.224 -3.913 283 HA VAL 41 HA VAL 41 -4.806 2.677 -4.908 284 HB VAL 41 HB VAL 41 -2.024 1.517 -5.273 285 1HG1 VAL 41 HG13 VAL 41 -2.724 3.472 -6.759 286 2HG1 VAL 41 HG12 VAL 41 -2.858 4.424 -5.281 287 3HG1 VAL 41 HG11 VAL 41 -1.302 3.741 -5.751 288 1HG2 VAL 41 HG22 VAL 41 -3.441 2.802 -3.004 289 2HG2 VAL 41 HG21 VAL 41 -2.075 1.686 -2.992 290 3HG2 VAL 41 HG23 VAL 41 -1.812 3.398 -3.322 291 H VAL 42 HN VAL 42 -4.075 -0.333 -6.424 292 HA VAL 42 HA VAL 42 -4.052 0.800 -9.146 293 HB VAL 42 HB VAL 42 -3.750 -1.611 -9.807 294 1HG1 VAL 42 HG13 VAL 42 -1.922 -0.357 -7.762 295 2HG1 VAL 42 HG12 VAL 42 -1.531 -1.893 -8.534 296 3HG1 VAL 42 HG11 VAL 42 -1.714 -0.437 -9.512 297 1HG2 VAL 42 HG21 VAL 42 -5.001 -2.364 -7.671 298 2HG2 VAL 42 HG23 VAL 42 -3.622 -3.312 -8.207 299 3HG2 VAL 42 HG22 VAL 42 -3.442 -2.176 -6.873 300 H GLU 43 HN GLU 43 -6.119 -1.049 -6.981 301 HA GLU 43 HA GLU 43 -8.183 -1.359 -9.081 302 1HB GLU 43 HB2 GLU 43 -7.481 -2.993 -7.023 303 2HB GLU 43 HB1 GLU 43 -8.792 -2.099 -6.275 304 1HG GLU 43 HG2 GLU 43 -9.721 -2.701 -8.849 305 2HG GLU 43 HG1 GLU 43 -8.921 -4.172 -8.295 306 H SER 44 HN SER 44 -7.251 1.222 -7.537 307 HA SER 44 HA SER 44 -10.045 2.159 -7.030 308 1HB SER 44 HB2 SER 44 -9.021 1.836 -4.850 309 2HB SER 44 HB1 SER 44 -7.580 2.716 -5.354 310 HG SER 44 HG SER 44 -9.973 3.643 -4.452 311 H ASN 45 HN ASN 45 -7.759 2.441 -9.179 312 HA ASN 45 HA ASN 45 -7.167 4.137 -10.686 313 1HB ASN 45 HB2 ASN 45 -9.574 5.214 -9.319 314 2HB ASN 45 HB1 ASN 45 -8.514 6.413 -10.049 315 1HD2 ASN 45 HD22 ASN 45 -9.895 5.771 -13.209 316 2HD2 ASN 45 HD21 ASN 45 -9.333 6.911 -12.084 317 H GLY 46 HN GLY 46 -6.266 3.932 -7.659 318 1HA GLY 46 HA2 GLY 46 -4.415 4.890 -6.565 319 2HA GLY 46 HA1 GLY 46 -4.272 6.049 -7.882 320 H THR 47 HN THR 47 -7.374 5.711 -6.388 321 HA THR 47 HA THR 47 -7.154 8.464 -5.343 322 HB THR 47 HB THR 47 -9.523 8.419 -5.154 323 HG1 THR 47 HG1 THR 47 -10.669 6.543 -5.025 324 1HG2 THR 47 HG21 THR 47 -8.499 6.856 -7.511 325 2HG2 THR 47 HG23 THR 47 -10.224 7.175 -7.333 326 3HG2 THR 47 HG22 THR 47 -9.088 8.518 -7.458 327 H LEU 48 HN LEU 48 -6.412 5.457 -4.205 328 HA LEU 48 HA LEU 48 -7.485 5.679 -1.509 329 1HB LEU 48 HB2 LEU 48 -7.193 3.454 -2.134 330 2HB LEU 48 HB1 LEU 48 -5.697 3.793 -3.000 331 HG LEU 48 HG LEU 48 -4.501 4.093 -0.895 332 1HD1 LEU 48 HD12 LEU 48 -7.267 3.761 0.261 333 2HD1 LEU 48 HD11 LEU 48 -5.821 3.468 1.227 334 3HD1 LEU 48 HD13 LEU 48 -6.113 5.066 0.538 335 1HD2 LEU 48 HD21 LEU 48 -4.987 1.763 -1.885 336 2HD2 LEU 48 HD23 LEU 48 -4.472 1.817 -0.199 337 3HD2 LEU 48 HD22 LEU 48 -6.176 1.593 -0.595 338 H THR 49 HN THR 49 -4.171 5.529 -2.689 339 HA THR 49 HA THR 49 -2.183 6.406 -1.913 340 HB THR 49 HB THR 49 -2.403 8.785 -1.044 341 HG1 THR 49 HG1 THR 49 -4.992 8.762 -2.042 342 1HG2 THR 49 HG23 THR 49 -3.229 7.781 -3.717 343 2HG2 THR 49 HG22 THR 49 -3.448 9.501 -3.389 344 3HG2 THR 49 HG21 THR 49 -1.843 8.779 -3.271 345 H LEU 50 HN LEU 50 -1.171 7.359 0.248 346 HA LEU 50 HA LEU 50 -2.562 5.996 2.480 347 1HB LEU 50 HB2 LEU 50 -0.757 4.650 2.473 348 2HB LEU 50 HB1 LEU 50 0.039 5.649 1.272 349 HG LEU 50 HG LEU 50 0.088 6.828 3.965 350 1HD1 LEU 50 HD12 LEU 50 1.024 4.055 3.402 351 2HD1 LEU 50 HD11 LEU 50 1.936 5.077 4.513 352 3HD1 LEU 50 HD13 LEU 50 0.246 4.700 4.847 353 1HD2 LEU 50 HD22 LEU 50 1.430 7.353 1.776 354 2HD2 LEU 50 HD21 LEU 50 2.289 7.368 3.317 355 3HD2 LEU 50 HD23 LEU 50 2.413 5.968 2.252 356 H SER 51 HN SER 51 -2.100 6.874 4.622 357 HA SER 51 HA SER 51 -1.916 9.781 4.574 358 1HB SER 51 HB2 SER 51 -3.015 9.629 6.572 359 2HB SER 51 HB1 SER 51 -3.801 8.349 5.793 360 HG SER 51 HG SER 51 -2.875 8.143 8.021 361 H HIS 52 HN HIS 52 -0.754 7.023 6.466 362 HA HIS 52 HA HIS 52 1.902 8.316 6.775 363 1HB HIS 52 HB2 HIS 52 1.912 7.937 9.157 364 2HB HIS 52 HB1 HIS 52 0.393 8.762 8.793 365 HD1 HIS 52 HD1 HIS 52 1.659 5.828 10.476 366 HD2 HIS 52 HD2 HIS 52 -1.805 6.694 8.336 367 HE1 HIS 52 HE1 HIS 52 -0.015 4.006 11.019 368 H PHE 53 HN PHE 53 3.602 6.713 7.133 369 HA PHE 53 HA PHE 53 2.982 4.106 5.997 370 1HB PHE 53 HB2 PHE 53 5.489 5.241 7.259 371 2HB PHE 53 HB1 PHE 53 5.387 3.613 6.589 372 HD1 PHE 53 HD2 PHE 53 5.097 7.221 5.781 373 HD2 PHE 53 HD1 PHE 53 5.399 3.229 4.221 374 HE1 PHE 53 HE2 PHE 53 5.474 8.137 3.512 375 HE2 PHE 53 HE1 PHE 53 5.779 4.147 1.949 376 HZ PHE 53 HZ PHE 53 5.817 6.602 1.593 377 H GLY 54 HN GLY 54 1.973 2.582 7.196 378 1HA GLY 54 HA2 GLY 54 2.658 1.076 9.217 379 2HA GLY 54 HA1 GLY 54 2.338 2.548 10.124 380 H LYS 55 HN LYS 55 0.692 0.758 10.942 381 HA LYS 55 HA LYS 55 -1.668 0.408 9.357 382 1HB LYS 55 HB2 LYS 55 -1.105 -1.332 10.878 383 2HB LYS 55 HB1 LYS 55 -0.795 -0.179 12.162 384 1HG LYS 55 HG2 LYS 55 -2.904 0.043 12.721 385 2HG LYS 55 HG1 LYS 55 -3.450 0.004 11.055 386 1HD LYS 55 HD2 LYS 55 -3.713 -2.294 11.042 387 2HD LYS 55 HD1 LYS 55 -2.400 -2.542 12.194 388 1HE LYS 55 HE2 LYS 55 -5.088 -1.346 12.922 389 2HE LYS 55 HE1 LYS 55 -4.672 -3.046 13.141 390 1HZ LYS 55 HZ2 LYS 55 -2.781 -2.321 14.516 391 2HZ LYS 55 HZ1 LYS 55 -3.315 -0.714 14.382 392 3HZ LYS 55 HZ3 LYS 55 -4.280 -1.862 15.172 393 H CYS 56 HN CYS 56 -3.215 1.915 9.243 394 HA CYS 56 HA CYS 56 -3.153 4.413 10.637 395 1HB CYS 56 HB2 CYS 56 -4.622 3.291 8.500 396 2HB CYS 56 HB1 CYS 56 -5.813 3.771 9.707 No H/Q in entry = 396 Start of MODEL 11 Raw file had 401 H/Q atoms Start of MODEL 11 1 1H LEU 1 HT3 LEU 1 13.245 12.958 0.322 2 2H LEU 1 HT2 LEU 1 14.242 11.582 0.257 3 3H LEU 1 HT1 LEU 1 12.656 11.515 -0.348 4 HA LEU 1 HA LEU 1 12.172 10.607 1.629 5 1HB LEU 1 HB2 LEU 1 14.786 10.819 2.052 6 2HB LEU 1 HB1 LEU 1 14.276 12.116 3.134 7 HG LEU 1 HG LEU 1 12.899 9.446 3.250 8 1HD1 LEU 1 HD13 LEU 1 15.590 9.499 3.478 9 2HD1 LEU 1 HD12 LEU 1 15.151 9.957 5.124 10 3HD1 LEU 1 HD11 LEU 1 14.572 8.434 4.449 11 1HD2 LEU 1 HD22 LEU 1 13.489 11.645 5.258 12 2HD2 LEU 1 HD21 LEU 1 11.934 11.324 4.492 13 3HD2 LEU 1 HD23 LEU 1 12.616 10.156 5.623 14 H ALA 2 HN ALA 2 10.268 11.922 1.504 15 HA ALA 2 HA ALA 2 9.838 13.672 3.716 16 1HB ALA 2 HB1 ALA 2 11.303 15.047 1.983 17 2HB ALA 2 HB3 ALA 2 9.749 15.261 1.176 18 3HB ALA 2 HB2 ALA 2 9.966 15.818 2.835 19 H ALA 3 HN ALA 3 8.885 12.857 0.393 20 HA ALA 3 HA ALA 3 6.162 13.660 0.574 21 1HB ALA 3 HB1 ALA 3 7.659 11.646 -1.073 22 2HB ALA 3 HB3 ALA 3 5.897 11.674 -1.136 23 3HB ALA 3 HB2 ALA 3 6.818 13.106 -1.594 24 H VAL 4 HN VAL 4 4.374 11.794 0.413 25 HA VAL 4 HA VAL 4 4.912 9.694 2.445 26 HB VAL 4 HB VAL 4 2.348 11.240 2.633 27 1HG1 VAL 4 HG13 VAL 4 3.379 9.049 3.928 28 2HG1 VAL 4 HG12 VAL 4 3.826 10.355 5.024 29 3HG1 VAL 4 HG11 VAL 4 2.134 10.107 4.592 30 1HG2 VAL 4 HG22 VAL 4 5.081 12.133 3.522 31 2HG2 VAL 4 HG21 VAL 4 3.772 13.090 2.827 32 3HG2 VAL 4 HG23 VAL 4 3.670 12.540 4.500 33 H SER 5 HN SER 5 4.841 8.519 0.296 34 HA SER 5 HA SER 5 2.256 7.272 -0.044 35 1HB SER 5 HB2 SER 5 1.593 9.114 -1.366 36 2HB SER 5 HB1 SER 5 3.194 9.296 -2.075 37 HG SER 5 HG SER 5 2.854 7.465 -3.275 38 H VAL 6 HN VAL 6 2.399 5.453 -1.562 39 HA VAL 6 HA VAL 6 5.241 4.691 -2.102 40 HB VAL 6 HB VAL 6 4.053 3.248 -0.475 41 1HG1 VAL 6 HG11 VAL 6 1.914 3.591 -2.282 42 2HG1 VAL 6 HG13 VAL 6 2.342 1.882 -2.352 43 3HG1 VAL 6 HG12 VAL 6 1.918 2.623 -0.809 44 1HG2 VAL 6 HG22 VAL 6 5.744 2.415 -2.288 45 2HG2 VAL 6 HG21 VAL 6 4.828 1.227 -1.359 46 3HG2 VAL 6 HG23 VAL 6 4.326 1.643 -2.998 47 H ASP 7 HN ASP 7 5.423 3.133 -3.988 48 HA ASP 7 HA ASP 7 3.762 4.173 -6.235 49 1HB ASP 7 HB2 ASP 7 6.253 4.422 -6.378 50 2HB ASP 7 HB1 ASP 7 6.390 2.664 -6.355 51 H CYS 8 HN CYS 8 2.654 2.721 -7.588 52 HA CYS 8 HA CYS 8 2.915 -0.181 -7.066 53 1HB CYS 8 HB2 CYS 8 0.198 1.139 -6.939 54 2HB CYS 8 HB1 CYS 8 0.629 -0.507 -6.478 55 H SER 9 HN SER 9 3.767 0.866 -9.370 56 HA SER 9 HA SER 9 1.556 0.925 -11.328 57 1HB SER 9 HB2 SER 9 4.349 1.797 -11.257 58 2HB SER 9 HB1 SER 9 3.934 0.973 -12.757 59 HG SER 9 HG SER 9 2.737 3.252 -11.581 60 H GLU 10 HN GLU 10 2.768 -1.524 -9.767 61 HA GLU 10 HA GLU 10 2.930 -3.269 -12.191 62 1HB GLU 10 HB2 GLU 10 4.301 -3.883 -9.568 63 2HB GLU 10 HB1 GLU 10 4.585 -4.619 -11.147 64 1HG GLU 10 HG2 GLU 10 6.276 -3.133 -11.371 65 2HG GLU 10 HG1 GLU 10 5.020 -1.919 -11.620 66 H TYR 11 HN TYR 11 1.222 -2.526 -9.385 67 HA TYR 11 HA TYR 11 0.320 -5.213 -8.769 68 1HB TYR 11 HB2 TYR 11 -0.637 -2.483 -7.860 69 2HB TYR 11 HB1 TYR 11 -1.152 -4.014 -7.159 70 HD1 TYR 11 HD2 TYR 11 1.659 -1.670 -7.565 71 HD2 TYR 11 HD1 TYR 11 0.372 -5.361 -5.794 72 HE1 TYR 11 HE2 TYR 11 3.677 -1.683 -6.129 73 HE2 TYR 11 HE1 TYR 11 2.388 -5.374 -4.349 74 HH TYR 11 HH TYR 11 4.368 -2.667 -3.945 75 HA PRO 12 HA PRO 12 -1.690 -5.671 -7.691 76 1HB PRO 12 HB2 PRO 12 -3.147 -7.919 -8.308 77 2HB PRO 12 HB1 PRO 12 -3.882 -6.397 -7.769 78 1HG PRO 12 HG2 PRO 12 -3.749 -7.547 -10.532 79 2HG PRO 12 HG1 PRO 12 -4.991 -6.513 -9.804 80 1HD PRO 12 HD2 PRO 12 -2.985 -5.608 -11.543 81 2HD PRO 12 HD1 PRO 12 -3.944 -4.610 -10.489 82 H LYS 13 HN LYS 13 -0.706 -7.726 -7.010 83 HA LYS 13 HA LYS 13 0.923 -9.034 -9.154 84 1HB LYS 13 HB2 LYS 13 1.911 -8.889 -6.332 85 2HB LYS 13 HB1 LYS 13 2.820 -8.960 -7.837 86 1HG LYS 13 HG2 LYS 13 1.336 -6.555 -7.938 87 2HG LYS 13 HG1 LYS 13 2.040 -6.640 -6.324 88 1HD LYS 13 HD2 LYS 13 3.697 -7.243 -8.767 89 2HD LYS 13 HD1 LYS 13 3.467 -5.584 -8.216 90 1HE LYS 13 HE2 LYS 13 4.533 -6.001 -6.146 91 2HE LYS 13 HE1 LYS 13 4.380 -7.750 -6.323 92 1HZ LYS 13 HZ1 LYS 13 5.790 -6.735 -8.526 93 2HZ LYS 13 HZ3 LYS 13 6.503 -6.121 -7.114 94 3HZ LYS 13 HZ2 LYS 13 6.337 -7.800 -7.320 95 HA PRO 14 HA PRO 14 -1.002 -12.668 -7.549 96 1HB PRO 14 HB2 PRO 14 0.593 -14.508 -8.822 97 2HB PRO 14 HB1 PRO 14 -0.687 -13.590 -9.632 98 1HG PRO 14 HG2 PRO 14 2.266 -13.230 -9.788 99 2HG PRO 14 HG1 PRO 14 1.021 -12.812 -10.976 100 1HD PRO 14 HD2 PRO 14 2.325 -11.013 -9.259 101 2HD PRO 14 HD1 PRO 14 0.877 -10.672 -10.168 102 H ALA 15 HN ALA 15 1.639 -11.434 -6.295 103 HA ALA 15 HA ALA 15 1.961 -13.587 -4.327 104 1HB ALA 15 HB3 ALA 15 3.618 -13.858 -6.386 105 2HB ALA 15 HB2 ALA 15 4.517 -12.602 -5.536 106 3HB ALA 15 HB1 ALA 15 4.177 -14.136 -4.736 107 H CYS 16 HN CYS 16 1.237 -12.040 -2.788 108 HA CYS 16 HA CYS 16 2.556 -9.434 -2.588 109 1HB CYS 16 HB2 CYS 16 0.569 -10.856 -0.787 110 2HB CYS 16 HB1 CYS 16 1.198 -9.243 -0.467 111 H THR 17 HN THR 17 4.411 -9.052 -1.475 112 HA THR 17 HA THR 17 6.060 -11.007 -0.370 113 HB THR 17 HB THR 17 6.860 -8.993 1.152 114 HG1 THR 17 HG1 THR 17 6.172 -7.022 0.234 115 1HG2 THR 17 HG23 THR 17 7.025 -9.324 -1.827 116 2HG2 THR 17 HG22 THR 17 7.808 -7.945 -1.056 117 3HG2 THR 17 HG21 THR 17 8.271 -9.586 -0.607 118 H LEU 18 HN LEU 18 6.655 -11.097 2.096 119 HA LEU 18 HA LEU 18 4.092 -11.540 3.545 120 1HB LEU 18 HB2 LEU 18 5.270 -13.126 4.906 121 2HB LEU 18 HB1 LEU 18 5.773 -13.437 3.244 122 HG LEU 18 HG LEU 18 7.682 -11.711 3.807 123 1HD1 LEU 18 HD12 LEU 18 6.331 -11.941 6.306 124 2HD1 LEU 18 HD11 LEU 18 7.906 -12.713 6.484 125 3HD1 LEU 18 HD13 LEU 18 7.802 -11.035 5.949 126 1HD2 LEU 18 HD22 LEU 18 7.769 -14.274 3.391 127 2HD2 LEU 18 HD21 LEU 18 9.122 -13.532 4.244 128 3HD2 LEU 18 HD23 LEU 18 7.885 -14.409 5.145 129 H GLU 19 HN GLU 19 6.986 -9.620 3.556 130 HA GLU 19 HA GLU 19 7.350 -8.845 6.185 131 1HB GLU 19 HB2 GLU 19 7.249 -7.113 3.701 132 2HB GLU 19 HB1 GLU 19 7.784 -6.511 5.270 133 1HG GLU 19 HG2 GLU 19 9.823 -7.400 4.946 134 2HG GLU 19 HG1 GLU 19 9.109 -8.999 4.736 135 H TYR 20 HN TYR 20 6.019 -8.016 7.742 136 HA TYR 20 HA TYR 20 3.300 -7.209 6.936 137 1HB TYR 20 HB2 TYR 20 3.550 -8.700 8.872 138 2HB TYR 20 HB1 TYR 20 4.531 -7.481 9.692 139 HD1 TYR 20 HD2 TYR 20 1.312 -7.500 7.757 140 HD2 TYR 20 HD1 TYR 20 3.375 -6.286 11.324 141 HE1 TYR 20 HE2 TYR 20 -0.748 -6.379 8.563 142 HE2 TYR 20 HE1 TYR 20 1.315 -5.164 12.133 143 HH TYR 20 HH TYR 20 -0.737 -4.402 11.486 144 H ARG 21 HN ARG 21 3.393 -5.164 6.080 145 HA ARG 21 HA ARG 21 4.299 -3.009 7.938 146 1HB ARG 21 HB2 ARG 21 4.550 -2.847 4.925 147 2HB ARG 21 HB1 ARG 21 5.254 -1.768 6.130 148 1HG ARG 21 HG2 ARG 21 6.281 -4.168 6.927 149 2HG ARG 21 HG1 ARG 21 6.200 -4.402 5.180 150 1HD ARG 21 HD2 ARG 21 7.860 -2.905 4.787 151 2HD ARG 21 HD1 ARG 21 7.227 -1.762 5.972 152 HE ARG 21 HE ARG 21 8.918 -4.122 6.704 153 1HH1 ARG 21 HH21 ARG 21 7.757 -3.187 9.112 154 2HH1 ARG 21 HH22 ARG 21 8.750 -1.860 9.613 155 1HH2 ARG 21 HH11 ARG 21 10.205 -1.425 6.496 156 2HH2 ARG 21 HH12 ARG 21 10.135 -0.861 8.133 157 HA PRO 22 HA PRO 22 -0.082 -2.426 6.942 158 1HB PRO 22 HB2 PRO 22 -0.598 -0.993 9.251 159 2HB PRO 22 HB1 PRO 22 -0.646 -2.772 9.140 160 1HG PRO 22 HG2 PRO 22 1.467 -1.008 10.321 161 2HG PRO 22 HG1 PRO 22 0.989 -2.652 10.780 162 1HD PRO 22 HD2 PRO 22 3.257 -2.022 9.272 163 2HD PRO 22 HD1 PRO 22 2.478 -3.618 9.311 164 H LEU 23 HN LEU 23 -0.048 -0.926 5.258 165 HA LEU 23 HA LEU 23 0.913 1.822 5.881 166 1HB LEU 23 HB2 LEU 23 -0.048 0.849 3.187 167 2HB LEU 23 HB1 LEU 23 1.068 2.167 3.542 168 HG LEU 23 HG LEU 23 1.850 -0.568 4.448 169 1HD1 LEU 23 HD13 LEU 23 1.478 0.267 1.613 170 2HD1 LEU 23 HD12 LEU 23 2.953 -0.612 2.010 171 3HD1 LEU 23 HD11 LEU 23 1.379 -1.339 2.333 172 1HD2 LEU 23 HD21 LEU 23 3.084 1.774 4.624 173 2HD2 LEU 23 HD23 LEU 23 3.996 0.301 4.296 174 3HD2 LEU 23 HD22 LEU 23 3.573 1.389 2.974 175 H CYS 24 HN CYS 24 -0.598 3.305 6.452 176 HA CYS 24 HA CYS 24 -3.439 2.624 6.065 177 1HB CYS 24 HB2 CYS 24 -1.962 4.718 7.644 178 2HB CYS 24 HB1 CYS 24 -3.694 4.851 7.377 179 H GLY 25 HN GLY 25 -4.396 3.192 4.229 180 1HA GLY 25 HA2 GLY 25 -3.434 4.807 2.212 181 2HA GLY 25 HA1 GLY 25 -5.093 4.584 2.505 182 H SER 26 HN SER 26 -4.720 7.070 1.625 183 HA SER 26 HA SER 26 -4.185 8.855 3.925 184 1HB SER 26 HB2 SER 26 -5.486 10.356 1.961 185 2HB SER 26 HB1 SER 26 -3.744 10.210 2.171 186 HG SER 26 HG SER 26 -5.167 9.426 0.134 187 H ASP 27 HN ASP 27 -6.659 6.827 3.214 188 HA ASP 27 HA ASP 27 -8.747 8.675 4.284 189 1HB ASP 27 HB2 ASP 27 -10.378 7.075 3.289 190 2HB ASP 27 HB1 ASP 27 -9.313 7.783 2.074 191 H ASN 28 HN ASN 28 -6.642 6.382 5.295 192 HA ASN 28 HA ASN 28 -6.569 5.396 7.455 193 1HB ASN 28 HB2 ASN 28 -8.602 6.876 8.004 194 2HB ASN 28 HB1 ASN 28 -9.583 5.480 7.559 195 1HD2 ASN 28 HD22 ASN 28 -7.638 5.511 11.120 196 2HD2 ASN 28 HD21 ASN 28 -7.519 6.817 10.041 197 H LYS 29 HN LYS 29 -6.726 4.047 4.882 198 HA LYS 29 HA LYS 29 -8.286 1.599 5.589 199 1HB LYS 29 HB2 LYS 29 -8.343 2.857 3.246 200 2HB LYS 29 HB1 LYS 29 -6.884 1.908 2.959 201 1HG LYS 29 HG2 LYS 29 -8.385 0.321 2.281 202 2HG LYS 29 HG1 LYS 29 -8.487 -0.008 4.011 203 1HD LYS 29 HD2 LYS 29 -10.740 0.250 3.426 204 2HD LYS 29 HD1 LYS 29 -10.318 1.864 3.998 205 1HE LYS 29 HE2 LYS 29 -10.713 2.760 1.969 206 2HE LYS 29 HE1 LYS 29 -9.675 1.569 1.185 207 1HZ LYS 29 HZ1 LYS 29 -11.736 0.037 1.705 208 2HZ LYS 29 HZ3 LYS 29 -12.562 1.517 1.631 209 3HZ LYS 29 HZ2 LYS 29 -11.660 0.983 0.295 210 H THR 30 HN THR 30 -6.952 0.402 6.932 211 HA THR 30 HA THR 30 -4.072 0.340 6.595 212 HB THR 30 HB THR 30 -5.903 -1.429 8.237 213 HG1 THR 30 HG1 THR 30 -6.001 0.537 9.108 214 1HG2 THR 30 HG22 THR 30 -2.917 -1.230 7.960 215 2HG2 THR 30 HG21 THR 30 -3.628 -1.703 9.503 216 3HG2 THR 30 HG23 THR 30 -3.930 -2.670 8.059 217 H TYR 31 HN TYR 31 -2.911 -0.942 5.283 218 HA TYR 31 HA TYR 31 -4.196 -3.430 4.225 219 1HB TYR 31 HB2 TYR 31 -2.526 -1.337 2.885 220 2HB TYR 31 HB1 TYR 31 -2.349 -3.012 2.356 221 HD1 TYR 31 HD2 TYR 31 -4.710 -4.302 2.150 222 HD2 TYR 31 HD1 TYR 31 -4.178 -0.061 1.781 223 HE1 TYR 31 HE2 TYR 31 -6.823 -4.151 0.870 224 HE2 TYR 31 HE1 TYR 31 -6.291 0.092 0.503 225 HH TYR 31 HH TYR 31 -8.593 -2.170 0.483 226 H GLY 32 HN GLY 32 -3.159 -5.269 4.793 227 1HA GLY 32 HA2 GLY 32 -1.372 -5.541 6.783 228 2HA GLY 32 HA1 GLY 32 -1.386 -6.693 5.471 229 H ASN 33 HN ASN 33 -0.192 -5.501 3.393 230 HA ASN 33 HA ASN 33 2.263 -4.203 4.456 231 1HB ASN 33 HB2 ASN 33 3.690 -5.721 3.103 232 2HB ASN 33 HB1 ASN 33 2.827 -6.551 4.374 233 1HD2 ASN 33 HD22 ASN 33 2.373 -8.551 1.280 234 2HD2 ASN 33 HD21 ASN 33 3.684 -8.105 2.259 235 H LYS 34 HN LYS 34 3.759 -4.148 2.203 236 HA LYS 34 HA LYS 34 2.734 -1.967 0.769 237 1HB LYS 34 HB2 LYS 34 4.708 -2.178 -0.509 238 2HB LYS 34 HB1 LYS 34 5.142 -2.835 1.054 239 1HG LYS 34 HG2 LYS 34 4.778 -5.114 0.242 240 2HG LYS 34 HG1 LYS 34 4.230 -4.493 -1.316 241 1HD LYS 34 HD2 LYS 34 6.896 -3.551 -0.397 242 2HD LYS 34 HD1 LYS 34 6.784 -5.246 -0.874 243 1HE LYS 34 HE2 LYS 34 5.875 -4.628 -3.044 244 2HE LYS 34 HE1 LYS 34 5.817 -2.930 -2.573 245 1HZ LYS 34 HZ3 LYS 34 8.301 -3.187 -2.173 246 2HZ LYS 34 HZ2 LYS 34 8.187 -4.620 -3.077 247 3HZ LYS 34 HZ1 LYS 34 7.776 -3.131 -3.785 248 H CYS 35 HN CYS 35 2.602 -5.448 0.000 249 HA CYS 35 HA CYS 35 1.607 -5.009 -2.680 250 1HB CYS 35 HB2 CYS 35 2.718 -7.114 -2.024 251 2HB CYS 35 HB1 CYS 35 1.386 -7.466 -0.924 252 H ASN 36 HN ASN 36 0.071 -5.521 0.469 253 HA ASN 36 HA ASN 36 -2.598 -5.716 -0.691 254 1HB ASN 36 HB2 ASN 36 -1.447 -5.619 2.062 255 2HB ASN 36 HB1 ASN 36 -3.144 -5.200 1.863 256 1HD2 ASN 36 HD22 ASN 36 -1.944 -9.064 1.413 257 2HD2 ASN 36 HD21 ASN 36 -0.817 -7.825 1.668 258 H PHE 37 HN PHE 37 -0.486 -3.169 0.356 259 HA PHE 37 HA PHE 37 -2.617 -1.145 0.560 260 1HB PHE 37 HB2 PHE 37 -0.449 -1.094 1.831 261 2HB PHE 37 HB1 PHE 37 0.381 -0.687 0.432 262 HD1 PHE 37 HD1 PHE 37 -2.556 0.533 2.382 263 HD2 PHE 37 HD2 PHE 37 0.622 1.367 -0.341 264 HE1 PHE 37 HE1 PHE 37 -3.176 2.923 2.408 265 HE2 PHE 37 HE2 PHE 37 0.031 3.766 -0.331 266 HZ PHE 37 HZ PHE 37 -1.872 4.568 1.056 267 H CYS 38 HN CYS 38 -0.251 -2.283 -1.591 268 HA CYS 38 HA CYS 38 -0.482 -0.085 -3.491 269 1HB CYS 38 HB2 CYS 38 1.031 -2.626 -3.348 270 2HB CYS 38 HB1 CYS 38 0.609 -2.092 -4.965 271 H ASN 39 HN ASN 39 -1.474 -3.545 -3.661 272 HA ASN 39 HA ASN 39 -2.837 -3.557 -6.065 273 1HB ASN 39 HB2 ASN 39 -3.766 -4.764 -3.433 274 2HB ASN 39 HB1 ASN 39 -4.451 -5.170 -5.006 275 1HD2 ASN 39 HD22 ASN 39 -1.623 -7.539 -4.080 276 2HD2 ASN 39 HD21 ASN 39 -2.974 -7.007 -3.201 277 H ALA 40 HN ALA 40 -3.780 -1.963 -3.090 278 HA ALA 40 HA ALA 40 -6.459 -1.288 -4.025 279 1HB ALA 40 HB3 ALA 40 -5.193 -1.274 -1.564 280 2HB ALA 40 HB2 ALA 40 -5.270 0.443 -1.962 281 3HB ALA 40 HB1 ALA 40 -6.750 -0.515 -1.900 282 H VAL 41 HN VAL 41 -3.357 0.389 -3.681 283 HA VAL 41 HA VAL 41 -4.066 2.942 -4.630 284 HB VAL 41 HB VAL 41 -1.531 1.330 -5.013 285 1HG1 VAL 41 HG13 VAL 41 -2.059 4.274 -5.511 286 2HG1 VAL 41 HG12 VAL 41 -0.467 3.516 -5.528 287 3HG1 VAL 41 HG11 VAL 41 -1.672 3.064 -6.733 288 1HG2 VAL 41 HG23 VAL 41 -2.708 2.686 -2.783 289 2HG2 VAL 41 HG22 VAL 41 -1.151 1.861 -2.862 290 3HG2 VAL 41 HG21 VAL 41 -1.263 3.574 -3.267 291 H VAL 42 HN VAL 42 -3.264 0.004 -6.430 292 HA VAL 42 HA VAL 42 -3.493 1.364 -8.999 293 HB VAL 42 HB VAL 42 -1.778 -0.288 -8.855 294 1HG1 VAL 42 HG12 VAL 42 -3.905 -1.929 -7.525 295 2HG1 VAL 42 HG11 VAL 42 -2.545 -2.723 -8.318 296 3HG1 VAL 42 HG13 VAL 42 -2.256 -1.597 -6.993 297 1HG2 VAL 42 HG23 VAL 42 -3.898 -0.501 -10.662 298 2HG2 VAL 42 HG22 VAL 42 -2.278 -1.173 -10.852 299 3HG2 VAL 42 HG21 VAL 42 -3.564 -2.156 -10.154 300 H GLU 43 HN GLU 43 -5.494 -0.594 -6.888 301 HA GLU 43 HA GLU 43 -7.451 -1.058 -9.063 302 1HB GLU 43 HB2 GLU 43 -6.801 -2.692 -7.058 303 2HB GLU 43 HB1 GLU 43 -8.042 -1.778 -6.221 304 1HG GLU 43 HG2 GLU 43 -9.358 -2.208 -8.514 305 2HG GLU 43 HG1 GLU 43 -8.295 -3.615 -8.552 306 H SER 44 HN SER 44 -6.682 1.588 -7.606 307 HA SER 44 HA SER 44 -9.516 2.445 -7.198 308 1HB SER 44 HB2 SER 44 -8.995 3.599 -5.202 309 2HB SER 44 HB1 SER 44 -8.139 2.069 -5.034 310 HG SER 44 HG SER 44 -6.356 3.162 -4.995 311 H ASN 45 HN ASN 45 -7.266 2.746 -9.329 312 HA ASN 45 HA ASN 45 -6.622 4.442 -10.819 313 1HB ASN 45 HB2 ASN 45 -9.048 5.576 -9.478 314 2HB ASN 45 HB1 ASN 45 -8.040 6.660 -10.430 315 1HD2 ASN 45 HD22 ASN 45 -9.099 5.347 -13.528 316 2HD2 ASN 45 HD21 ASN 45 -8.129 6.482 -12.721 317 H GLY 46 HN GLY 46 -5.559 4.180 -7.985 318 1HA GLY 46 HA2 GLY 46 -3.913 5.264 -6.727 319 2HA GLY 46 HA1 GLY 46 -3.729 6.393 -8.063 320 H THR 47 HN THR 47 -6.796 5.860 -6.464 321 HA THR 47 HA THR 47 -6.784 8.700 -5.602 322 HB THR 47 HB THR 47 -9.165 8.486 -5.390 323 HG1 THR 47 HG1 THR 47 -10.140 6.599 -5.131 324 1HG2 THR 47 HG22 THR 47 -7.820 7.439 -7.782 325 2HG2 THR 47 HG21 THR 47 -9.506 6.938 -7.646 326 3HG2 THR 47 HG23 THR 47 -9.093 8.652 -7.647 327 H LEU 48 HN LEU 48 -5.971 5.722 -4.348 328 HA LEU 48 HA LEU 48 -7.038 6.087 -1.655 329 1HB LEU 48 HB2 LEU 48 -6.810 3.824 -2.207 330 2HB LEU 48 HB1 LEU 48 -5.281 4.083 -3.042 331 HG LEU 48 HG LEU 48 -4.122 4.403 -0.937 332 1HD1 LEU 48 HD12 LEU 48 -6.854 4.816 0.022 333 2HD1 LEU 48 HD11 LEU 48 -5.918 3.747 1.065 334 3HD1 LEU 48 HD13 LEU 48 -5.332 5.370 0.712 335 1HD2 LEU 48 HD22 LEU 48 -5.937 2.014 -1.145 336 2HD2 LEU 48 HD21 LEU 48 -4.198 2.108 -1.419 337 3HD2 LEU 48 HD23 LEU 48 -4.836 2.177 0.224 338 H THR 49 HN THR 49 -3.698 5.482 -2.532 339 HA THR 49 HA THR 49 -1.683 6.433 -1.864 340 HB THR 49 HB THR 49 -1.572 8.659 -2.190 341 HG1 THR 49 HG1 THR 49 -1.851 9.607 -0.365 342 1HG2 THR 49 HG23 THR 49 -3.887 7.935 -3.338 343 2HG2 THR 49 HG22 THR 49 -4.511 9.107 -2.176 344 3HG2 THR 49 HG21 THR 49 -3.302 9.598 -3.360 345 H LEU 50 HN LEU 50 -0.806 7.636 0.327 346 HA LEU 50 HA LEU 50 -2.445 6.588 2.550 347 1HB LEU 50 HB2 LEU 50 -0.953 4.942 2.763 348 2HB LEU 50 HB1 LEU 50 0.079 5.650 1.533 349 HG LEU 50 HG LEU 50 0.067 6.752 4.328 350 1HD1 LEU 50 HD12 LEU 50 0.368 4.225 4.199 351 2HD1 LEU 50 HD11 LEU 50 1.873 4.571 3.344 352 3HD1 LEU 50 HD13 LEU 50 1.645 5.145 4.997 353 1HD2 LEU 50 HD22 LEU 50 1.214 7.862 2.298 354 2HD2 LEU 50 HD21 LEU 50 2.226 7.569 3.711 355 3HD2 LEU 50 HD23 LEU 50 2.317 6.486 2.323 356 H SER 51 HN SER 51 -1.745 7.463 4.680 357 HA SER 51 HA SER 51 -0.819 10.281 4.369 358 1HB SER 51 HB2 SER 51 -3.193 9.186 5.591 359 2HB SER 51 HB1 SER 51 -2.196 9.888 6.816 360 HG SER 51 HG SER 51 -3.057 11.682 6.136 361 H HIS 52 HN HIS 52 -0.501 7.239 6.056 362 HA HIS 52 HA HIS 52 2.054 8.123 7.180 363 1HB HIS 52 HB2 HIS 52 1.477 7.703 9.511 364 2HB HIS 52 HB1 HIS 52 0.398 8.934 8.856 365 HD1 HIS 52 HD1 HIS 52 0.194 6.150 10.953 366 HD2 HIS 52 HD2 HIS 52 -2.049 7.308 7.626 367 HE1 HIS 52 HE1 HIS 52 -2.023 4.938 11.121 368 H PHE 53 HN PHE 53 3.417 6.377 7.468 369 HA PHE 53 HA PHE 53 2.481 3.791 6.497 370 1HB PHE 53 HB2 PHE 53 5.163 4.618 7.645 371 2HB PHE 53 HB1 PHE 53 4.816 3.089 6.839 372 HD1 PHE 53 HD2 PHE 53 4.927 6.775 6.356 373 HD2 PHE 53 HD1 PHE 53 4.741 2.924 4.461 374 HE1 PHE 53 HE2 PHE 53 5.336 7.838 4.153 375 HE2 PHE 53 HE1 PHE 53 5.149 3.988 2.259 376 HZ PHE 53 HZ PHE 53 5.448 6.445 2.105 377 H GLY 54 HN GLY 54 1.374 2.500 7.845 378 1HA GLY 54 HA2 GLY 54 2.133 1.070 9.958 379 2HA GLY 54 HA1 GLY 54 1.835 2.608 10.733 380 H LYS 55 HN LYS 55 0.222 0.952 11.737 381 HA LYS 55 HA LYS 55 -2.228 0.569 10.176 382 1HB LYS 55 HB2 LYS 55 -2.744 0.210 12.978 383 2HB LYS 55 HB1 LYS 55 -2.647 -1.017 11.721 384 1HG LYS 55 HG2 LYS 55 -0.097 -0.885 12.015 385 2HG LYS 55 HG1 LYS 55 -0.436 -0.006 13.507 386 1HD LYS 55 HD2 LYS 55 -2.156 -2.217 13.581 387 2HD LYS 55 HD1 LYS 55 -0.627 -2.858 12.974 388 1HE LYS 55 HE2 LYS 55 -0.776 -1.054 15.395 389 2HE LYS 55 HE1 LYS 55 -0.883 -2.811 15.517 390 1HZ LYS 55 HZ1 LYS 55 1.292 -1.935 13.870 391 2HZ LYS 55 HZ3 LYS 55 1.412 -1.354 15.458 392 3HZ LYS 55 HZ2 LYS 55 1.291 -3.024 15.174 393 H CYS 56 HN CYS 56 -4.194 1.633 10.574 394 HA CYS 56 HA CYS 56 -3.846 4.423 11.299 395 1HB CYS 56 HB2 CYS 56 -6.548 3.252 10.790 396 2HB CYS 56 HB1 CYS 56 -5.873 4.787 10.256 No H/Q in entry = 396 Start of MODEL 12 Raw file had 401 H/Q atoms Start of MODEL 12 1 1H LEU 1 HT1 LEU 1 12.147 16.233 2.237 2 2H LEU 1 HT3 LEU 1 12.468 16.641 3.853 3 3H LEU 1 HT2 LEU 1 12.807 15.074 3.291 4 HA LEU 1 HA LEU 1 10.724 14.369 3.563 5 1HB LEU 1 HB2 LEU 1 10.647 16.992 5.083 6 2HB LEU 1 HB1 LEU 1 9.440 15.717 5.253 7 HG LEU 1 HG LEU 1 12.322 14.971 5.538 8 1HD1 LEU 1 HD12 LEU 1 10.744 16.694 7.414 9 2HD1 LEU 1 HD11 LEU 1 11.820 15.473 8.094 10 3HD1 LEU 1 HD13 LEU 1 12.468 16.732 7.042 11 1HD2 LEU 1 HD23 LEU 1 9.743 13.807 5.967 12 2HD2 LEU 1 HD22 LEU 1 11.325 13.060 6.192 13 3HD2 LEU 1 HD21 LEU 1 10.558 13.920 7.527 14 H ALA 2 HN ALA 2 10.059 14.584 1.309 15 HA ALA 2 HA ALA 2 8.150 16.850 0.892 16 1HB ALA 2 HB1 ALA 2 10.377 16.272 -0.637 17 2HB ALA 2 HB3 ALA 2 9.083 15.472 -1.528 18 3HB ALA 2 HB2 ALA 2 8.983 17.199 -1.188 19 H ALA 3 HN ALA 3 6.323 15.709 1.655 20 HA ALA 3 HA ALA 3 4.513 14.227 1.508 21 1HB ALA 3 HB1 ALA 3 4.500 15.166 -0.825 22 2HB ALA 3 HB3 ALA 3 5.500 13.802 -1.325 23 3HB ALA 3 HB2 ALA 3 3.867 13.523 -0.719 24 H VAL 4 HN VAL 4 3.988 11.882 1.272 25 HA VAL 4 HA VAL 4 6.340 10.093 1.011 26 HB VAL 4 HB VAL 4 4.515 9.840 3.403 27 1HG1 VAL 4 HG12 VAL 4 6.283 8.090 2.377 28 2HG1 VAL 4 HG11 VAL 4 7.387 9.044 3.369 29 3HG1 VAL 4 HG13 VAL 4 6.005 8.239 4.113 30 1HG2 VAL 4 HG22 VAL 4 5.626 12.101 3.385 31 2HG2 VAL 4 HG21 VAL 4 6.125 11.077 4.733 32 3HG2 VAL 4 HG23 VAL 4 7.186 11.279 3.338 33 H SER 5 HN SER 5 5.555 8.796 -0.612 34 HA SER 5 HA SER 5 2.880 7.544 -0.154 35 1HB SER 5 HB2 SER 5 3.898 8.178 -2.918 36 2HB SER 5 HB1 SER 5 2.250 7.825 -2.407 37 HG SER 5 HG SER 5 2.789 10.101 -2.811 38 H VAL 6 HN VAL 6 3.124 5.961 -2.598 39 HA VAL 6 HA VAL 6 5.563 4.339 -2.095 40 HB VAL 6 HB VAL 6 4.002 3.211 -0.695 41 1HG1 VAL 6 HG11 VAL 6 2.075 3.814 -2.925 42 2HG1 VAL 6 HG13 VAL 6 1.745 2.494 -1.802 43 3HG1 VAL 6 HG12 VAL 6 1.911 4.144 -1.200 44 1HG2 VAL 6 HG21 VAL 6 5.235 1.746 -2.301 45 2HG2 VAL 6 HG23 VAL 6 3.680 1.068 -1.816 46 3HG2 VAL 6 HG22 VAL 6 3.853 1.836 -3.394 47 H ASP 7 HN ASP 7 5.803 2.640 -3.833 48 HA ASP 7 HA ASP 7 5.081 3.834 -6.439 49 1HB ASP 7 HB2 ASP 7 7.388 3.155 -6.202 50 2HB ASP 7 HB1 ASP 7 6.910 1.548 -5.652 51 H CYS 8 HN CYS 8 4.201 2.393 -8.167 52 HA CYS 8 HA CYS 8 2.749 0.008 -7.156 53 1HB CYS 8 HB2 CYS 8 1.504 2.520 -8.214 54 2HB CYS 8 HB1 CYS 8 0.745 0.972 -8.577 55 H SER 9 HN SER 9 4.997 0.024 -8.828 56 HA SER 9 HA SER 9 3.990 -0.265 -11.591 57 1HB SER 9 HB2 SER 9 6.547 0.258 -10.370 58 2HB SER 9 HB1 SER 9 6.673 -1.152 -11.417 59 HG SER 9 HG SER 9 6.516 1.419 -12.090 60 H GLU 10 HN GLU 10 3.563 -2.140 -9.086 61 HA GLU 10 HA GLU 10 3.773 -4.617 -10.693 62 1HB GLU 10 HB2 GLU 10 4.865 -4.551 -7.873 63 2HB GLU 10 HB1 GLU 10 5.008 -5.848 -9.058 64 1HG GLU 10 HG2 GLU 10 7.109 -4.812 -9.175 65 2HG GLU 10 HG1 GLU 10 6.234 -4.063 -10.509 66 H TYR 11 HN TYR 11 1.394 -3.317 -10.049 67 HA TYR 11 HA TYR 11 0.134 -5.328 -8.361 68 1HB TYR 11 HB2 TYR 11 -0.207 -2.395 -7.700 69 2HB TYR 11 HB1 TYR 11 -0.795 -3.782 -6.778 70 HD1 TYR 11 HD1 TYR 11 0.805 -5.274 -5.582 71 HD2 TYR 11 HD2 TYR 11 2.100 -1.703 -7.579 72 HE1 TYR 11 HE1 TYR 11 2.980 -5.390 -4.392 73 HE2 TYR 11 HE2 TYR 11 4.269 -1.818 -6.387 74 HH TYR 11 HH TYR 11 4.826 -4.120 -3.812 75 HA PRO 12 HA PRO 12 -1.917 -5.165 -7.365 76 1HB PRO 12 HB2 PRO 12 -3.905 -6.998 -7.917 77 2HB PRO 12 HB1 PRO 12 -4.227 -5.311 -7.479 78 1HG PRO 12 HG2 PRO 12 -4.362 -6.615 -10.169 79 2HG PRO 12 HG1 PRO 12 -5.280 -5.233 -9.546 80 1HD PRO 12 HD2 PRO 12 -3.054 -5.055 -11.250 81 2HD PRO 12 HD1 PRO 12 -3.741 -3.746 -10.350 82 H LYS 13 HN LYS 13 -1.598 -7.453 -6.572 83 HA LYS 13 HA LYS 13 -0.228 -9.157 -8.616 84 1HB LYS 13 HB2 LYS 13 0.847 -7.891 -6.276 85 2HB LYS 13 HB1 LYS 13 0.866 -9.636 -6.030 86 1HG LYS 13 HG2 LYS 13 1.794 -9.632 -8.520 87 2HG LYS 13 HG1 LYS 13 2.293 -7.995 -8.083 88 1HD LYS 13 HD2 LYS 13 3.257 -9.092 -5.938 89 2HD LYS 13 HD1 LYS 13 3.113 -10.603 -6.819 90 1HE LYS 13 HE2 LYS 13 4.520 -9.738 -8.617 91 2HE LYS 13 HE1 LYS 13 4.603 -8.165 -7.823 92 1HZ LYS 13 HZ1 LYS 13 5.372 -10.458 -6.212 93 2HZ LYS 13 HZ3 LYS 13 6.422 -10.066 -7.485 94 3HZ LYS 13 HZ2 LYS 13 6.061 -8.906 -6.297 95 HA PRO 14 HA PRO 14 -2.901 -12.305 -7.005 96 1HB PRO 14 HB2 PRO 14 -1.653 -14.442 -8.199 97 2HB PRO 14 HB1 PRO 14 -2.705 -13.311 -9.069 98 1HG PRO 14 HG2 PRO 14 0.267 -13.533 -9.126 99 2HG PRO 14 HG1 PRO 14 -0.834 -12.908 -10.364 100 1HD PRO 14 HD2 PRO 14 0.744 -11.351 -8.625 101 2HD PRO 14 HD1 PRO 14 -0.594 -10.763 -9.598 102 H ALA 15 HN ALA 15 -0.118 -11.556 -5.711 103 HA ALA 15 HA ALA 15 -0.235 -13.262 -3.459 104 1HB ALA 15 HB2 ALA 15 1.600 -14.151 -5.682 105 2HB ALA 15 HB1 ALA 15 2.021 -14.474 -3.999 106 3HB ALA 15 HB3 ALA 15 0.530 -15.130 -4.678 107 H CYS 16 HN CYS 16 1.017 -12.253 -1.861 108 HA CYS 16 HA CYS 16 3.233 -10.501 -2.806 109 1HB CYS 16 HB2 CYS 16 1.095 -9.580 -0.870 110 2HB CYS 16 HB1 CYS 16 2.442 -8.628 -1.488 111 H THR 17 HN THR 17 5.002 -11.008 -1.647 112 HA THR 17 HA THR 17 4.728 -12.217 1.034 113 HB THR 17 HB THR 17 7.319 -12.034 0.928 114 HG1 THR 17 HG1 THR 17 7.001 -12.041 -1.831 115 1HG2 THR 17 HG22 THR 17 5.511 -13.830 -0.640 116 2HG2 THR 17 HG21 THR 17 7.248 -13.972 -0.908 117 3HG2 THR 17 HG23 THR 17 6.582 -14.213 0.707 118 H LEU 18 HN LEU 18 7.420 -10.202 0.848 119 HA LEU 18 HA LEU 18 7.892 -8.213 1.915 120 1HB LEU 18 HB2 LEU 18 5.187 -7.794 0.717 121 2HB LEU 18 HB1 LEU 18 5.869 -6.553 1.774 122 HG LEU 18 HG LEU 18 7.617 -7.697 -0.362 123 1HD1 LEU 18 HD11 LEU 18 5.159 -6.072 -0.811 124 2HD1 LEU 18 HD13 LEU 18 6.601 -5.618 -1.718 125 3HD1 LEU 18 HD12 LEU 18 5.941 -7.245 -1.870 126 1HD2 LEU 18 HD23 LEU 18 7.231 -4.993 0.951 127 2HD2 LEU 18 HD22 LEU 18 8.591 -6.098 1.153 128 3HD2 LEU 18 HD21 LEU 18 8.348 -5.269 -0.386 129 H GLU 19 HN GLU 19 8.166 -8.943 3.885 130 HA GLU 19 HA GLU 19 6.543 -10.033 5.794 131 1HB GLU 19 HB2 GLU 19 8.358 -7.726 6.519 132 2HB GLU 19 HB1 GLU 19 7.947 -9.130 7.503 133 1HG GLU 19 HG2 GLU 19 9.657 -9.052 5.013 134 2HG GLU 19 HG1 GLU 19 10.129 -9.555 6.635 135 H TYR 20 HN TYR 20 5.928 -8.578 7.972 136 HA TYR 20 HA TYR 20 3.597 -7.121 7.043 137 1HB TYR 20 HB2 TYR 20 3.835 -8.588 9.177 138 2HB TYR 20 HB1 TYR 20 4.483 -7.119 9.909 139 HD1 TYR 20 HD2 TYR 20 1.814 -7.532 7.309 140 HD2 TYR 20 HD1 TYR 20 2.776 -6.295 11.312 141 HE1 TYR 20 HE2 TYR 20 -0.474 -6.626 7.575 142 HE2 TYR 20 HE1 TYR 20 0.481 -5.395 11.580 143 HH TYR 20 HH TYR 20 -2.030 -6.194 9.775 144 H ARG 21 HN ARG 21 3.868 -5.206 6.205 145 HA ARG 21 HA ARG 21 5.066 -3.033 7.828 146 1HB ARG 21 HB2 ARG 21 5.662 -3.487 4.877 147 2HB ARG 21 HB1 ARG 21 6.214 -2.117 5.841 148 1HG ARG 21 HG2 ARG 21 6.850 -4.837 6.878 149 2HG ARG 21 HG1 ARG 21 7.740 -4.295 5.456 150 1HD ARG 21 HD2 ARG 21 8.958 -3.643 7.469 151 2HD ARG 21 HD1 ARG 21 8.335 -2.202 6.668 152 HE ARG 21 HE ARG 21 6.657 -3.348 8.816 153 1HH1 ARG 21 HH21 ARG 21 9.513 -1.606 8.629 154 2HH1 ARG 21 HH22 ARG 21 8.940 -0.226 9.505 155 1HH2 ARG 21 HH11 ARG 21 5.644 -1.302 9.564 156 2HH2 ARG 21 HH12 ARG 21 6.751 -0.055 10.035 157 HA PRO 22 HA PRO 22 0.777 -2.551 6.136 158 1HB PRO 22 HB2 PRO 22 -0.141 -1.322 8.448 159 2HB PRO 22 HB1 PRO 22 -0.174 -3.079 8.139 160 1HG PRO 22 HG2 PRO 22 1.721 -1.476 9.823 161 2HG PRO 22 HG1 PRO 22 1.140 -3.136 10.058 162 1HD PRO 22 HD2 PRO 22 3.646 -2.517 9.058 163 2HD PRO 22 HD1 PRO 22 2.796 -4.040 8.720 164 H LEU 23 HN LEU 23 0.017 -0.828 5.027 165 HA LEU 23 HA LEU 23 1.104 1.865 5.765 166 1HB LEU 23 HB2 LEU 23 0.093 1.098 3.029 167 2HB LEU 23 HB1 LEU 23 1.147 2.443 3.475 168 HG LEU 23 HG LEU 23 1.867 -0.490 3.660 169 1HD1 LEU 23 HD13 LEU 23 1.758 0.383 1.350 170 2HD1 LEU 23 HD12 LEU 23 2.858 1.684 1.807 171 3HD1 LEU 23 HD11 LEU 23 3.413 0.009 1.833 172 1HD2 LEU 23 HD21 LEU 23 3.026 1.968 4.765 173 2HD2 LEU 23 HD23 LEU 23 3.344 0.286 5.192 174 3HD2 LEU 23 HD22 LEU 23 4.175 1.020 3.820 175 H CYS 24 HN CYS 24 -0.536 2.954 6.790 176 HA CYS 24 HA CYS 24 -3.321 2.199 6.326 177 1HB CYS 24 HB2 CYS 24 -1.898 4.139 8.116 178 2HB CYS 24 HB1 CYS 24 -3.619 4.340 7.851 179 H GLY 25 HN GLY 25 -4.463 2.950 4.646 180 1HA GLY 25 HA2 GLY 25 -3.493 4.797 2.797 181 2HA GLY 25 HA1 GLY 25 -5.174 4.409 2.948 182 H SER 26 HN SER 26 -5.554 6.679 2.407 183 HA SER 26 HA SER 26 -4.906 8.633 4.544 184 1HB SER 26 HB2 SER 26 -6.302 10.136 2.920 185 2HB SER 26 HB1 SER 26 -4.695 9.624 2.420 186 HG SER 26 HG SER 26 -7.204 8.888 1.492 187 H ASP 27 HN ASP 27 -7.501 6.574 3.528 188 HA ASP 27 HA ASP 27 -9.512 8.124 5.053 189 1HB ASP 27 HB2 ASP 27 -11.119 6.499 4.179 190 2HB ASP 27 HB1 ASP 27 -10.121 7.118 2.863 191 H ASN 28 HN ASN 28 -7.136 6.044 5.872 192 HA ASN 28 HA ASN 28 -6.778 5.075 8.006 193 1HB ASN 28 HB2 ASN 28 -8.910 6.429 8.686 194 2HB ASN 28 HB1 ASN 28 -9.744 4.893 8.459 195 1HD2 ASN 28 HD22 ASN 28 -8.870 4.156 11.809 196 2HD2 ASN 28 HD21 ASN 28 -10.129 4.434 10.705 197 H LYS 29 HN LYS 29 -7.115 3.701 5.470 198 HA LYS 29 HA LYS 29 -8.405 1.155 6.355 199 1HB LYS 29 HB2 LYS 29 -8.576 2.496 3.930 200 2HB LYS 29 HB1 LYS 29 -7.390 1.233 3.608 201 1HG LYS 29 HG2 LYS 29 -9.569 0.310 3.144 202 2HG LYS 29 HG1 LYS 29 -8.990 -0.422 4.639 203 1HD LYS 29 HD2 LYS 29 -11.276 0.221 5.019 204 2HD LYS 29 HD1 LYS 29 -10.267 1.373 5.892 205 1HE LYS 29 HE2 LYS 29 -11.096 3.083 4.692 206 2HE LYS 29 HE1 LYS 29 -10.659 2.284 3.182 207 1HZ LYS 29 HZ1 LYS 29 -12.737 0.855 3.705 208 2HZ LYS 29 HZ3 LYS 29 -13.181 2.165 4.685 209 3HZ LYS 29 HZ2 LYS 29 -12.929 2.398 3.021 210 H THR 30 HN THR 30 -6.860 0.026 7.485 211 HA THR 30 HA THR 30 -4.039 0.214 6.898 212 HB THR 30 HB THR 30 -5.553 -1.862 8.502 213 HG1 THR 30 HG1 THR 30 -5.198 -0.560 10.179 214 1HG2 THR 30 HG22 THR 30 -3.146 -2.344 7.574 215 2HG2 THR 30 HG21 THR 30 -2.637 -1.191 8.807 216 3HG2 THR 30 HG23 THR 30 -3.493 -2.661 9.273 217 H TYR 31 HN TYR 31 -3.069 -0.693 5.175 218 HA TYR 31 HA TYR 31 -4.287 -3.144 3.989 219 1HB TYR 31 HB2 TYR 31 -2.450 -0.997 2.956 220 2HB TYR 31 HB1 TYR 31 -2.400 -2.598 2.216 221 HD1 TYR 31 HD2 TYR 31 -4.427 -3.558 1.147 222 HD2 TYR 31 HD1 TYR 31 -4.361 0.457 2.674 223 HE1 TYR 31 HE2 TYR 31 -6.486 -3.036 -0.133 224 HE2 TYR 31 HE1 TYR 31 -6.419 0.978 1.394 225 HH TYR 31 HH TYR 31 -7.809 0.250 -0.223 226 H GLY 32 HN GLY 32 -3.219 -5.084 4.224 227 1HA GLY 32 HA2 GLY 32 -1.589 -5.805 6.198 228 2HA GLY 32 HA1 GLY 32 -1.343 -6.542 4.627 229 H ASN 33 HN ASN 33 -0.155 -4.663 3.119 230 HA ASN 33 HA ASN 33 1.826 -3.196 4.623 231 1HB ASN 33 HB2 ASN 33 3.804 -4.384 3.881 232 2HB ASN 33 HB1 ASN 33 2.745 -5.502 4.723 233 1HD2 ASN 33 HD22 ASN 33 3.753 -7.226 1.628 234 2HD2 ASN 33 HD21 ASN 33 4.515 -6.677 3.039 235 H LYS 34 HN LYS 34 3.673 -3.664 2.146 236 HA LYS 34 HA LYS 34 2.704 -1.351 0.753 237 1HB LYS 34 HB2 LYS 34 4.814 -1.276 -0.067 238 2HB LYS 34 HB1 LYS 34 5.140 -2.457 1.180 239 1HG LYS 34 HG2 LYS 34 4.836 -4.282 -0.415 240 2HG LYS 34 HG1 LYS 34 4.407 -3.134 -1.685 241 1HD LYS 34 HD2 LYS 34 6.874 -2.271 -0.555 242 2HD LYS 34 HD1 LYS 34 7.021 -3.996 -0.885 243 1HE LYS 34 HE2 LYS 34 6.722 -3.728 -3.166 244 2HE LYS 34 HE1 LYS 34 5.766 -2.259 -2.973 245 1HZ LYS 34 HZ3 LYS 34 8.646 -2.380 -2.300 246 2HZ LYS 34 HZ2 LYS 34 8.093 -1.971 -3.853 247 3HZ LYS 34 HZ1 LYS 34 7.680 -1.004 -2.520 248 H CYS 35 HN CYS 35 2.884 -4.832 -0.130 249 HA CYS 35 HA CYS 35 1.921 -4.426 -2.806 250 1HB CYS 35 HB2 CYS 35 3.012 -6.549 -1.910 251 2HB CYS 35 HB1 CYS 35 1.459 -6.920 -1.157 252 H ASN 36 HN ASN 36 0.273 -4.935 0.280 253 HA ASN 36 HA ASN 36 -2.346 -5.178 -0.972 254 1HB ASN 36 HB2 ASN 36 -1.543 -4.679 1.906 255 2HB ASN 36 HB1 ASN 36 -3.198 -4.963 1.370 256 1HD2 ASN 36 HD22 ASN 36 -0.513 -8.076 1.265 257 2HD2 ASN 36 HD21 ASN 36 0.052 -6.483 1.307 258 H PHE 37 HN PHE 37 -0.536 -2.555 0.626 259 HA PHE 37 HA PHE 37 -2.630 -0.612 0.632 260 1HB PHE 37 HB2 PHE 37 -0.379 -0.286 1.708 261 2HB PHE 37 HB1 PHE 37 0.295 -0.043 0.216 262 HD1 PHE 37 HD1 PHE 37 -2.926 1.157 1.614 263 HD2 PHE 37 HD2 PHE 37 0.821 2.075 -0.206 264 HE1 PHE 37 HE1 PHE 37 -3.619 3.527 1.413 265 HE2 PHE 37 HE2 PHE 37 0.146 4.447 -0.434 266 HZ PHE 37 HZ PHE 37 -2.085 5.185 0.382 267 H CYS 38 HN CYS 38 -0.146 -1.363 -1.707 268 HA CYS 38 HA CYS 38 -0.989 0.680 -3.566 269 1HB CYS 38 HB2 CYS 38 1.272 -0.090 -3.791 270 2HB CYS 38 HB1 CYS 38 0.757 -1.771 -3.955 271 H ASN 39 HN ASN 39 -1.552 -2.865 -3.411 272 HA ASN 39 HA ASN 39 -2.959 -3.256 -5.769 273 1HB ASN 39 HB2 ASN 39 -3.559 -4.284 -2.976 274 2HB ASN 39 HB1 ASN 39 -4.484 -4.808 -4.383 275 1HD2 ASN 39 HD22 ASN 39 -1.692 -7.232 -3.988 276 2HD2 ASN 39 HD21 ASN 39 -3.057 -6.787 -3.083 277 H ALA 40 HN ALA 40 -3.892 -1.422 -2.953 278 HA ALA 40 HA ALA 40 -6.648 -0.982 -3.792 279 1HB ALA 40 HB1 ALA 40 -5.397 -0.675 -1.424 280 2HB ALA 40 HB3 ALA 40 -5.228 0.971 -2.030 281 3HB ALA 40 HB2 ALA 40 -6.831 0.262 -1.843 282 H VAL 41 HN VAL 41 -3.626 0.891 -3.811 283 HA VAL 41 HA VAL 41 -4.551 3.196 -5.184 284 HB VAL 41 HB VAL 41 -1.827 1.865 -5.320 285 1HG1 VAL 41 HG12 VAL 41 -2.317 3.610 -7.082 286 2HG1 VAL 41 HG11 VAL 41 -2.555 4.771 -5.775 287 3HG1 VAL 41 HG13 VAL 41 -0.979 4.015 -6.008 288 1HG2 VAL 41 HG22 VAL 41 -2.652 2.398 -3.014 289 2HG2 VAL 41 HG21 VAL 41 -1.228 3.331 -3.474 290 3HG2 VAL 41 HG23 VAL 41 -2.823 4.083 -3.507 291 H VAL 42 HN VAL 42 -2.615 0.572 -6.651 292 HA VAL 42 HA VAL 42 -3.034 1.291 -9.310 293 HB VAL 42 HB VAL 42 -1.295 -0.249 -8.586 294 1HG1 VAL 42 HG11 VAL 42 -3.573 -1.680 -7.445 295 2HG1 VAL 42 HG13 VAL 42 -2.473 -2.726 -8.343 296 3HG1 VAL 42 HG12 VAL 42 -1.865 -1.746 -7.011 297 1HG2 VAL 42 HG22 VAL 42 -2.934 -0.524 -10.832 298 2HG2 VAL 42 HG21 VAL 42 -1.304 -1.168 -10.632 299 3HG2 VAL 42 HG23 VAL 42 -2.700 -2.168 -10.235 300 H GLU 43 HN GLU 43 -5.247 -0.510 -7.198 301 HA GLU 43 HA GLU 43 -6.840 -1.296 -9.575 302 1HB GLU 43 HB2 GLU 43 -6.480 -2.574 -7.173 303 2HB GLU 43 HB1 GLU 43 -8.015 -1.781 -6.918 304 1HG GLU 43 HG2 GLU 43 -8.274 -2.764 -9.480 305 2HG GLU 43 HG1 GLU 43 -7.358 -4.032 -8.664 306 H SER 44 HN SER 44 -6.565 1.270 -7.391 307 HA SER 44 HA SER 44 -9.390 2.120 -7.854 308 1HB SER 44 HB2 SER 44 -8.959 3.751 -6.030 309 2HB SER 44 HB1 SER 44 -8.674 2.098 -5.503 310 HG SER 44 HG SER 44 -7.005 3.678 -4.966 311 H ASN 45 HN ASN 45 -7.546 2.294 -10.017 312 HA ASN 45 HA ASN 45 -6.558 3.818 -11.501 313 1HB ASN 45 HB2 ASN 45 -7.929 6.029 -11.624 314 2HB ASN 45 HB1 ASN 45 -8.724 4.531 -12.069 315 1HD2 ASN 45 HD22 ASN 45 -10.172 6.664 -8.982 316 2HD2 ASN 45 HD21 ASN 45 -8.946 7.251 -10.000 317 H GLY 46 HN GLY 46 -5.164 3.700 -9.170 318 1HA GLY 46 HA2 GLY 46 -3.833 4.904 -7.654 319 2HA GLY 46 HA1 GLY 46 -3.394 5.774 -9.115 320 H THR 47 HN THR 47 -6.399 5.671 -7.245 321 HA THR 47 HA THR 47 -6.296 8.652 -7.083 322 HB THR 47 HB THR 47 -8.279 7.635 -8.233 323 HG1 THR 47 HG1 THR 47 -9.820 8.713 -6.758 324 1HG2 THR 47 HG22 THR 47 -8.137 5.734 -6.271 325 2HG2 THR 47 HG21 THR 47 -9.447 6.748 -5.671 326 3HG2 THR 47 HG23 THR 47 -9.560 6.018 -7.272 327 H LEU 48 HN LEU 48 -5.848 5.858 -5.243 328 HA LEU 48 HA LEU 48 -6.876 6.958 -2.736 329 1HB LEU 48 HB2 LEU 48 -7.115 4.634 -2.817 330 2HB LEU 48 HB1 LEU 48 -5.568 4.401 -3.624 331 HG LEU 48 HG LEU 48 -4.528 5.286 -1.397 332 1HD1 LEU 48 HD11 LEU 48 -7.365 4.661 -0.620 333 2HD1 LEU 48 HD13 LEU 48 -6.039 4.604 0.542 334 3HD1 LEU 48 HD12 LEU 48 -6.432 6.117 -0.276 335 1HD2 LEU 48 HD23 LEU 48 -4.914 2.814 -2.411 336 2HD2 LEU 48 HD22 LEU 48 -4.133 3.099 -0.857 337 3HD2 LEU 48 HD21 LEU 48 -5.842 2.668 -0.918 338 H THR 49 HN THR 49 -5.678 8.065 -1.300 339 HA THR 49 HA THR 49 -2.710 8.142 -1.682 340 HB THR 49 HB THR 49 -2.693 10.414 -1.310 341 HG1 THR 49 HG1 THR 49 -4.823 9.852 0.452 342 1HG2 THR 49 HG22 THR 49 -4.372 10.052 -3.133 343 2HG2 THR 49 HG21 THR 49 -5.649 10.146 -1.919 344 3HG2 THR 49 HG23 THR 49 -4.628 11.549 -2.237 345 H LEU 50 HN LEU 50 -1.569 8.377 0.536 346 HA LEU 50 HA LEU 50 -3.269 6.953 2.492 347 1HB LEU 50 HB2 LEU 50 -1.579 5.490 2.759 348 2HB LEU 50 HB1 LEU 50 -0.864 6.218 1.335 349 HG LEU 50 HG LEU 50 -0.186 7.762 3.706 350 1HD1 LEU 50 HD11 LEU 50 0.241 4.786 3.680 351 2HD1 LEU 50 HD13 LEU 50 1.321 5.870 4.556 352 3HD1 LEU 50 HD12 LEU 50 -0.388 5.789 4.987 353 1HD2 LEU 50 HD23 LEU 50 0.922 7.581 1.375 354 2HD2 LEU 50 HD22 LEU 50 1.990 7.593 2.779 355 3HD2 LEU 50 HD21 LEU 50 1.612 6.072 1.971 356 H SER 51 HN SER 51 -2.152 7.298 4.859 357 HA SER 51 HA SER 51 -1.815 10.243 5.154 358 1HB SER 51 HB2 SER 51 -3.877 8.519 6.266 359 2HB SER 51 HB1 SER 51 -2.903 9.210 7.518 360 HG SER 51 HG SER 51 -3.205 11.248 6.227 361 H HIS 52 HN HIS 52 -1.005 6.991 6.297 362 HA HIS 52 HA HIS 52 1.559 7.968 7.271 363 1HB HIS 52 HB2 HIS 52 1.274 7.425 9.612 364 2HB HIS 52 HB1 HIS 52 0.013 8.567 9.148 365 HD1 HIS 52 HD1 HIS 52 0.359 5.654 11.067 366 HD2 HIS 52 HD2 HIS 52 -2.426 6.795 8.175 367 HE1 HIS 52 HE1 HIS 52 -1.708 4.251 11.467 368 H PHE 53 HN PHE 53 3.019 6.342 7.080 369 HA PHE 53 HA PHE 53 2.157 3.742 6.139 370 1HB PHE 53 HB2 PHE 53 4.868 4.832 6.935 371 2HB PHE 53 HB1 PHE 53 4.616 3.210 6.291 372 HD1 PHE 53 HD2 PHE 53 3.944 6.816 5.524 373 HD2 PHE 53 HD1 PHE 53 4.550 2.858 3.973 374 HE1 PHE 53 HE2 PHE 53 3.952 7.720 3.215 375 HE2 PHE 53 HE1 PHE 53 4.557 3.761 1.665 376 HZ PHE 53 HZ PHE 53 4.260 6.194 1.285 377 H GLY 54 HN GLY 54 1.332 2.259 7.521 378 1HA GLY 54 HA2 GLY 54 2.478 0.783 9.426 379 2HA GLY 54 HA1 GLY 54 2.132 2.231 10.322 380 H LYS 55 HN LYS 55 0.814 0.393 11.405 381 HA LYS 55 HA LYS 55 -1.778 -0.099 10.138 382 1HB LYS 55 HB2 LYS 55 -1.772 -0.670 12.988 383 2HB LYS 55 HB1 LYS 55 -1.994 -1.768 11.639 384 1HG LYS 55 HG2 LYS 55 -0.101 -2.563 12.801 385 2HG LYS 55 HG1 LYS 55 0.549 -1.803 11.380 386 1HD LYS 55 HD2 LYS 55 1.833 -0.549 12.774 387 2HD LYS 55 HD1 LYS 55 0.358 0.218 13.361 388 1HE LYS 55 HE2 LYS 55 0.799 -2.447 14.504 389 2HE LYS 55 HE1 LYS 55 2.085 -1.305 14.896 390 1HZ LYS 55 HZ3 LYS 55 -0.820 -0.807 15.276 391 2HZ LYS 55 HZ2 LYS 55 0.269 -1.235 16.508 392 3HZ LYS 55 HZ1 LYS 55 0.439 0.249 15.698 393 H CYS 56 HN CYS 56 -3.726 0.844 10.844 394 HA CYS 56 HA CYS 56 -3.455 3.578 11.692 395 1HB CYS 56 HB2 CYS 56 -6.012 1.980 11.536 396 2HB CYS 56 HB1 CYS 56 -5.814 3.719 11.371 No H/Q in entry = 396 Start of MODEL 13 Raw file had 401 H/Q atoms Start of MODEL 13 1 1H LEU 1 HT3 LEU 1 8.782 12.063 5.581 2 2H LEU 1 HT2 LEU 1 7.575 12.899 6.436 3 3H LEU 1 HT1 LEU 1 7.215 12.177 4.941 4 HA LEU 1 HA LEU 1 7.428 14.427 4.433 5 1HB LEU 1 HB2 LEU 1 9.888 14.331 6.202 6 2HB LEU 1 HB1 LEU 1 9.418 15.726 5.232 7 HG LEU 1 HG LEU 1 7.130 14.848 6.712 8 1HD1 LEU 1 HD12 LEU 1 9.087 13.901 8.149 9 2HD1 LEU 1 HD11 LEU 1 9.402 15.590 8.547 10 3HD1 LEU 1 HD13 LEU 1 7.847 14.863 8.953 11 1HD2 LEU 1 HD21 LEU 1 7.729 17.147 5.821 12 2HD2 LEU 1 HD23 LEU 1 7.148 17.133 7.487 13 3HD2 LEU 1 HD22 LEU 1 8.875 17.289 7.155 14 H ALA 2 HN ALA 2 7.883 14.233 2.295 15 HA ALA 2 HA ALA 2 9.210 14.057 0.354 16 1HB ALA 2 HB3 ALA 2 11.020 14.918 2.130 17 2HB ALA 2 HB2 ALA 2 11.640 13.282 1.908 18 3HB ALA 2 HB1 ALA 2 11.491 14.364 0.524 19 H ALA 3 HN ALA 3 7.795 11.833 1.638 20 HA ALA 3 HA ALA 3 8.861 9.675 0.053 21 1HB ALA 3 HB2 ALA 3 10.311 9.902 2.296 22 2HB ALA 3 HB1 ALA 3 8.969 8.964 2.951 23 3HB ALA 3 HB3 ALA 3 9.913 8.330 1.604 24 H VAL 4 HN VAL 4 6.333 10.892 0.277 25 HA VAL 4 HA VAL 4 4.685 8.967 1.828 26 HB VAL 4 HB VAL 4 3.424 11.128 0.204 27 1HG1 VAL 4 HG12 VAL 4 2.521 9.360 2.054 28 2HG1 VAL 4 HG11 VAL 4 2.890 10.735 3.094 29 3HG1 VAL 4 HG13 VAL 4 1.758 10.921 1.755 30 1HG2 VAL 4 HG23 VAL 4 5.157 11.607 2.643 31 2HG2 VAL 4 HG22 VAL 4 5.286 12.382 1.065 32 3HG2 VAL 4 HG21 VAL 4 3.914 12.740 2.112 33 H SER 5 HN SER 5 5.622 7.394 0.088 34 HA SER 5 HA SER 5 3.471 6.897 -1.832 35 1HB SER 5 HB2 SER 5 5.560 6.666 -3.582 36 2HB SER 5 HB1 SER 5 4.489 8.060 -3.501 37 HG SER 5 HG SER 5 6.080 9.191 -2.732 38 H VAL 6 HN VAL 6 3.412 4.704 -2.400 39 HA VAL 6 HA VAL 6 5.479 3.012 -1.081 40 HB VAL 6 HB VAL 6 2.667 2.333 -1.942 41 1HG1 VAL 6 HG13 VAL 6 4.902 0.762 -0.695 42 2HG1 VAL 6 HG12 VAL 6 3.234 0.359 -0.291 43 3HG1 VAL 6 HG11 VAL 6 3.780 0.280 -1.966 44 1HG2 VAL 6 HG22 VAL 6 3.870 3.358 0.579 45 2HG2 VAL 6 HG21 VAL 6 2.246 3.592 -0.065 46 3HG2 VAL 6 HG23 VAL 6 2.663 2.083 0.746 47 H ASP 7 HN ASP 7 5.221 4.261 -3.885 48 HA ASP 7 HA ASP 7 5.816 3.666 -6.080 49 1HB ASP 7 HB2 ASP 7 7.843 2.869 -4.905 50 2HB ASP 7 HB1 ASP 7 7.063 1.311 -4.626 51 H CYS 8 HN CYS 8 4.091 3.096 -7.315 52 HA CYS 8 HA CYS 8 3.001 0.317 -7.000 53 1HB CYS 8 HB2 CYS 8 1.631 2.951 -7.491 54 2HB CYS 8 HB1 CYS 8 0.897 1.452 -8.056 55 H SER 9 HN SER 9 5.197 0.984 -8.740 56 HA SER 9 HA SER 9 4.032 1.301 -11.433 57 1HB SER 9 HB2 SER 9 6.355 2.200 -10.445 58 2HB SER 9 HB1 SER 9 6.917 0.647 -11.057 59 HG SER 9 HG SER 9 5.759 1.289 -13.050 60 H GLU 10 HN GLU 10 3.799 -1.220 -9.603 61 HA GLU 10 HA GLU 10 4.251 -3.107 -11.838 62 1HB GLU 10 HB2 GLU 10 5.600 -4.626 -10.558 63 2HB GLU 10 HB1 GLU 10 6.326 -3.028 -10.436 64 1HG GLU 10 HG2 GLU 10 4.329 -3.709 -8.349 65 2HG GLU 10 HG1 GLU 10 5.867 -4.565 -8.273 66 H TYR 11 HN TYR 11 2.121 -1.944 -9.847 67 HA TYR 11 HA TYR 11 0.948 -4.524 -8.993 68 1HB TYR 11 HB2 TYR 11 0.554 -1.658 -8.128 69 2HB TYR 11 HB1 TYR 11 -0.589 -2.919 -7.667 70 HD1 TYR 11 HD1 TYR 11 0.214 -4.916 -6.356 71 HD2 TYR 11 HD2 TYR 11 2.728 -1.524 -7.148 72 HE1 TYR 11 HE1 TYR 11 1.795 -5.671 -4.593 73 HE2 TYR 11 HE2 TYR 11 4.301 -2.278 -5.384 74 HH TYR 11 HH TYR 11 3.527 -4.556 -3.085 75 HA PRO 12 HA PRO 12 -1.052 -4.639 -8.052 76 1HB PRO 12 HB2 PRO 12 -3.145 -6.371 -8.533 77 2HB PRO 12 HB1 PRO 12 -3.368 -4.691 -8.034 78 1HG PRO 12 HG2 PRO 12 -3.890 -5.920 -10.666 79 2HG PRO 12 HG1 PRO 12 -4.446 -4.360 -10.038 80 1HD PRO 12 HD2 PRO 12 -2.252 -4.872 -11.835 81 2HD PRO 12 HD1 PRO 12 -2.837 -3.308 -11.327 82 H LYS 13 HN LYS 13 -0.603 -6.850 -7.298 83 HA LYS 13 HA LYS 13 0.329 -8.688 -9.462 84 1HB LYS 13 HB2 LYS 13 1.823 -8.895 -6.945 85 2HB LYS 13 HB1 LYS 13 2.419 -8.809 -8.601 86 1HG LYS 13 HG2 LYS 13 1.822 -6.306 -8.509 87 2HG LYS 13 HG1 LYS 13 1.687 -6.526 -6.763 88 1HD LYS 13 HD2 LYS 13 4.139 -7.486 -8.221 89 2HD LYS 13 HD1 LYS 13 3.986 -5.789 -7.762 90 1HE LYS 13 HE2 LYS 13 3.625 -6.446 -5.416 91 2HE LYS 13 HE1 LYS 13 3.761 -8.146 -5.867 92 1HZ LYS 13 HZ3 LYS 13 6.009 -7.722 -6.641 93 2HZ LYS 13 HZ2 LYS 13 5.875 -6.087 -6.199 94 3HZ LYS 13 HZ1 LYS 13 5.848 -7.298 -5.007 95 HA PRO 14 HA PRO 14 -2.138 -11.601 -7.262 96 1HB PRO 14 HB2 PRO 14 -1.147 -13.878 -8.432 97 2HB PRO 14 HB1 PRO 14 -2.264 -12.767 -9.241 98 1HG PRO 14 HG2 PRO 14 0.667 -13.123 -9.665 99 2HG PRO 14 HG1 PRO 14 -0.571 -12.565 -10.801 100 1HD PRO 14 HD2 PRO 14 1.263 -10.923 -9.449 101 2HD PRO 14 HD1 PRO 14 -0.193 -10.372 -10.258 102 H ALA 15 HN ALA 15 0.836 -10.912 -6.380 103 HA ALA 15 HA ALA 15 0.934 -13.070 -4.350 104 1HB ALA 15 HB1 ALA 15 3.037 -12.459 -6.390 105 2HB ALA 15 HB3 ALA 15 3.560 -12.900 -4.764 106 3HB ALA 15 HB2 ALA 15 2.563 -14.012 -5.704 107 H CYS 16 HN CYS 16 1.610 -12.306 -2.355 108 HA CYS 16 HA CYS 16 2.659 -9.508 -2.262 109 1HB CYS 16 HB2 CYS 16 0.621 -10.716 -0.362 110 2HB CYS 16 HB1 CYS 16 1.266 -9.079 -0.291 111 H THR 17 HN THR 17 4.383 -9.231 -0.878 112 HA THR 17 HA THR 17 5.843 -11.453 0.093 113 HB THR 17 HB THR 17 7.184 -9.840 1.322 114 HG1 THR 17 HG1 THR 17 5.998 -7.568 0.955 115 1HG2 THR 17 HG21 THR 17 6.266 -9.354 -1.420 116 2HG2 THR 17 HG23 THR 17 6.940 -7.917 -0.650 117 3HG2 THR 17 HG22 THR 17 7.908 -9.387 -0.773 118 H LEU 18 HN LEU 18 6.406 -11.023 2.793 119 HA LEU 18 HA LEU 18 3.734 -11.442 4.061 120 1HB LEU 18 HB2 LEU 18 4.830 -13.119 5.552 121 2HB LEU 18 HB1 LEU 18 4.849 -13.598 3.854 122 HG LEU 18 HG LEU 18 7.172 -11.985 4.695 123 1HD1 LEU 18 HD11 LEU 18 6.522 -14.654 5.932 124 2HD1 LEU 18 HD13 LEU 18 8.198 -14.174 5.662 125 3HD1 LEU 18 HD12 LEU 18 7.160 -13.205 6.708 126 1HD2 LEU 18 HD22 LEU 18 6.886 -13.096 2.472 127 2HD2 LEU 18 HD21 LEU 18 8.340 -13.629 3.316 128 3HD2 LEU 18 HD23 LEU 18 6.910 -14.660 3.286 129 H GLU 19 HN GLU 19 6.899 -9.975 4.286 130 HA GLU 19 HA GLU 19 7.143 -9.387 6.992 131 1HB GLU 19 HB2 GLU 19 8.191 -7.243 6.326 132 2HB GLU 19 HB1 GLU 19 8.759 -8.580 5.330 133 1HG GLU 19 HG2 GLU 19 6.358 -7.284 4.241 134 2HG GLU 19 HG1 GLU 19 7.737 -6.202 4.377 135 H TYR 20 HN TYR 20 6.094 -7.982 8.442 136 HA TYR 20 HA TYR 20 3.439 -7.100 7.522 137 1HB TYR 20 HB2 TYR 20 3.856 -8.341 9.719 138 2HB TYR 20 HB1 TYR 20 4.527 -6.825 10.323 139 HD1 TYR 20 HD2 TYR 20 1.657 -7.390 7.982 140 HD2 TYR 20 HD1 TYR 20 2.925 -6.003 11.847 141 HE1 TYR 20 HE2 TYR 20 -0.628 -6.532 8.418 142 HE2 TYR 20 HE1 TYR 20 0.639 -5.150 12.286 143 HH TYR 20 HH TYR 20 -2.041 -5.942 10.269 144 H ARG 21 HN ARG 21 4.221 -5.346 6.184 145 HA ARG 21 HA ARG 21 5.032 -2.937 7.766 146 1HB ARG 21 HB2 ARG 21 5.295 -3.210 4.765 147 2HB ARG 21 HB1 ARG 21 6.138 -2.094 5.841 148 1HG ARG 21 HG2 ARG 21 6.576 -4.934 6.492 149 2HG ARG 21 HG1 ARG 21 7.188 -4.458 4.908 150 1HD ARG 21 HD2 ARG 21 7.882 -2.364 6.672 151 2HD ARG 21 HD1 ARG 21 8.269 -3.863 7.517 152 HE ARG 21 HE ARG 21 10.132 -3.928 6.086 153 1HH1 ARG 21 HH11 ARG 21 8.037 -1.715 4.697 154 2HH1 ARG 21 HH12 ARG 21 8.504 -2.030 3.059 155 1HH2 ARG 21 HH21 ARG 21 10.454 -4.781 3.867 156 2HH2 ARG 21 HH22 ARG 21 9.871 -3.766 2.589 157 HA PRO 22 HA PRO 22 0.616 -2.647 6.468 158 1HB PRO 22 HB2 PRO 22 -0.102 -1.272 8.766 159 2HB PRO 22 HB1 PRO 22 -0.137 -3.045 8.592 160 1HG PRO 22 HG2 PRO 22 1.876 -1.307 9.977 161 2HG PRO 22 HG1 PRO 22 1.356 -2.956 10.374 162 1HD PRO 22 HD2 PRO 22 3.744 -2.357 9.096 163 2HD PRO 22 HD1 PRO 22 2.910 -3.920 8.957 164 H LEU 23 HN LEU 23 -0.141 -0.981 5.247 165 HA LEU 23 HA LEU 23 1.000 1.724 5.796 166 1HB LEU 23 HB2 LEU 23 -0.024 0.704 3.143 167 2HB LEU 23 HB1 LEU 23 0.936 2.157 3.448 168 HG LEU 23 HG LEU 23 2.226 -0.209 4.530 169 1HD1 LEU 23 HD12 LEU 23 0.939 -1.188 2.584 170 2HD1 LEU 23 HD11 LEU 23 1.887 -0.136 1.533 171 3HD1 LEU 23 HD13 LEU 23 2.690 -1.374 2.500 172 1HD2 LEU 23 HD21 LEU 23 2.888 2.284 3.519 173 2HD2 LEU 23 HD23 LEU 23 4.026 1.014 3.968 174 3HD2 LEU 23 HD22 LEU 23 3.491 1.167 2.293 175 H CYS 24 HN CYS 24 -0.547 3.045 6.602 176 HA CYS 24 HA CYS 24 -3.356 2.232 6.413 177 1HB CYS 24 HB2 CYS 24 -2.617 3.366 8.459 178 2HB CYS 24 HB1 CYS 24 -2.105 4.744 7.517 179 H GLY 25 HN GLY 25 -4.867 3.049 4.929 180 1HA GLY 25 HA2 GLY 25 -3.875 4.341 2.628 181 2HA GLY 25 HA1 GLY 25 -5.538 4.306 3.032 182 H SER 26 HN SER 26 -5.517 6.637 2.226 183 HA SER 26 HA SER 26 -4.251 8.477 4.187 184 1HB SER 26 HB2 SER 26 -4.059 8.945 1.724 185 2HB SER 26 HB1 SER 26 -5.804 9.166 1.672 186 HG SER 26 HG SER 26 -5.617 10.934 2.956 187 H ASP 27 HN ASP 27 -7.249 6.971 3.624 188 HA ASP 27 HA ASP 27 -8.801 9.141 4.896 189 1HB ASP 27 HB2 ASP 27 -10.697 7.471 4.665 190 2HB ASP 27 HB1 ASP 27 -9.954 7.957 3.142 191 H ASN 28 HN ASN 28 -7.605 5.906 5.572 192 HA ASN 28 HA ASN 28 -6.847 5.863 8.097 193 1HB ASN 28 HB2 ASN 28 -8.866 5.503 9.577 194 2HB ASN 28 HB1 ASN 28 -8.693 7.153 8.986 195 1HD2 ASN 28 HD22 ASN 28 -12.227 6.282 8.358 196 2HD2 ASN 28 HD21 ASN 28 -11.239 6.618 9.695 197 H LYS 29 HN LYS 29 -7.116 4.135 5.754 198 HA LYS 29 HA LYS 29 -8.409 1.722 6.935 199 1HB LYS 29 HB2 LYS 29 -8.712 2.519 4.452 200 2HB LYS 29 HB1 LYS 29 -7.114 1.810 4.216 201 1HG LYS 29 HG2 LYS 29 -8.022 -0.241 4.122 202 2HG LYS 29 HG1 LYS 29 -8.689 -0.027 5.741 203 1HD LYS 29 HD2 LYS 29 -10.016 1.113 3.275 204 2HD LYS 29 HD1 LYS 29 -10.392 -0.494 3.898 205 1HE LYS 29 HE2 LYS 29 -11.730 0.383 5.479 206 2HE LYS 29 HE1 LYS 29 -10.421 1.413 6.062 207 1HZ LYS 29 HZ3 LYS 29 -10.997 2.793 3.965 208 2HZ LYS 29 HZ2 LYS 29 -12.493 1.993 4.059 209 3HZ LYS 29 HZ1 LYS 29 -11.954 2.947 5.357 210 H THR 30 HN THR 30 -7.002 -0.365 6.532 211 HA THR 30 HA THR 30 -4.112 0.294 6.843 212 HB THR 30 HB THR 30 -5.754 -1.440 8.709 213 HG1 THR 30 HG1 THR 30 -5.182 0.043 10.174 214 1HG2 THR 30 HG21 THR 30 -2.849 -1.451 8.025 215 2HG2 THR 30 HG23 THR 30 -3.272 -1.588 9.732 216 3HG2 THR 30 HG22 THR 30 -3.879 -2.774 8.575 217 H TYR 31 HN TYR 31 -3.105 -0.808 5.271 218 HA TYR 31 HA TYR 31 -4.263 -3.388 4.345 219 1HB TYR 31 HB2 TYR 31 -2.275 -1.443 3.148 220 2HB TYR 31 HB1 TYR 31 -2.560 -3.040 2.460 221 HD1 TYR 31 HD1 TYR 31 -4.358 0.044 3.569 222 HD2 TYR 31 HD2 TYR 31 -4.365 -3.386 0.985 223 HE1 TYR 31 HE1 TYR 31 -6.391 0.901 2.438 224 HE2 TYR 31 HE2 TYR 31 -6.397 -2.527 -0.150 225 HH TYR 31 HH TYR 31 -7.734 -0.726 -0.405 226 H GLY 32 HN GLY 32 -3.186 -5.292 4.789 227 1HA GLY 32 HA2 GLY 32 -1.420 -5.645 6.828 228 2HA GLY 32 HA1 GLY 32 -1.392 -6.713 5.433 229 H ASN 33 HN ASN 33 -0.308 -5.285 3.431 230 HA ASN 33 HA ASN 33 2.026 -3.834 4.480 231 1HB ASN 33 HB2 ASN 33 3.647 -5.234 3.262 232 2HB ASN 33 HB1 ASN 33 2.778 -6.163 4.455 233 1HD2 ASN 33 HD22 ASN 33 2.564 -8.357 1.586 234 2HD2 ASN 33 HD21 ASN 33 3.626 -7.936 2.839 235 H LYS 34 HN LYS 34 3.451 -3.970 1.994 236 HA LYS 34 HA LYS 34 2.120 -1.837 0.619 237 1HB LYS 34 HB2 LYS 34 4.046 -2.421 -1.077 238 2HB LYS 34 HB1 LYS 34 4.424 -1.656 0.454 239 1HG LYS 34 HG2 LYS 34 5.269 -3.632 1.369 240 2HG LYS 34 HG1 LYS 34 4.353 -4.656 0.261 241 1HD LYS 34 HD2 LYS 34 6.485 -2.800 -0.782 242 2HD LYS 34 HD1 LYS 34 6.914 -4.384 -0.134 243 1HE LYS 34 HE2 LYS 34 4.855 -5.089 -1.742 244 2HE LYS 34 HE1 LYS 34 5.461 -3.689 -2.626 245 1HZ LYS 34 HZ3 LYS 34 7.342 -5.725 -1.643 246 2HZ LYS 34 HZ2 LYS 34 6.470 -6.006 -3.073 247 3HZ LYS 34 HZ1 LYS 34 7.503 -4.661 -2.953 248 H CYS 35 HN CYS 35 2.683 -5.265 -0.297 249 HA CYS 35 HA CYS 35 1.575 -5.075 -2.868 250 1HB CYS 35 HB2 CYS 35 2.645 -7.126 -2.070 251 2HB CYS 35 HB1 CYS 35 1.352 -7.358 -0.894 252 H ASN 36 HN ASN 36 -0.014 -5.132 0.261 253 HA ASN 36 HA ASN 36 -2.675 -5.491 -0.922 254 1HB ASN 36 HB2 ASN 36 -1.602 -5.097 1.856 255 2HB ASN 36 HB1 ASN 36 -3.322 -4.866 1.542 256 1HD2 ASN 36 HD22 ASN 36 -1.734 -8.637 1.384 257 2HD2 ASN 36 HD21 ASN 36 -0.708 -7.290 1.470 258 H PHE 37 HN PHE 37 -0.937 -2.798 0.697 259 HA PHE 37 HA PHE 37 -3.054 -0.909 0.482 260 1HB PHE 37 HB2 PHE 37 -0.989 -0.546 1.792 261 2HB PHE 37 HB1 PHE 37 -0.090 -0.272 0.434 262 HD1 PHE 37 HD1 PHE 37 -3.490 0.852 1.433 263 HD2 PHE 37 HD2 PHE 37 0.403 1.839 0.004 264 HE1 PHE 37 HE1 PHE 37 -4.221 3.216 1.147 265 HE2 PHE 37 HE2 PHE 37 -0.282 4.198 -0.298 266 HZ PHE 37 HZ PHE 37 -2.592 4.915 0.287 267 H CYS 38 HN CYS 38 -0.352 -1.546 -1.606 268 HA CYS 38 HA CYS 38 -1.118 0.443 -3.548 269 1HB CYS 38 HB2 CYS 38 1.211 -0.336 -3.462 270 2HB CYS 38 HB1 CYS 38 0.707 -1.959 -3.935 271 H ASN 39 HN ASN 39 -1.715 -3.068 -3.234 272 HA ASN 39 HA ASN 39 -2.895 -3.513 -5.765 273 1HB ASN 39 HB2 ASN 39 -3.283 -4.679 -3.030 274 2HB ASN 39 HB1 ASN 39 -4.488 -5.054 -4.263 275 1HD2 ASN 39 HD22 ASN 39 -1.570 -7.490 -4.406 276 2HD2 ASN 39 HD21 ASN 39 -2.534 -6.958 -3.116 277 H ALA 40 HN ALA 40 -3.958 -1.611 -3.077 278 HA ALA 40 HA ALA 40 -6.739 -1.417 -4.020 279 1HB ALA 40 HB1 ALA 40 -5.933 -1.221 -1.566 280 2HB ALA 40 HB3 ALA 40 -5.396 0.400 -2.006 281 3HB ALA 40 HB2 ALA 40 -7.103 -0.026 -2.124 282 H VAL 41 HN VAL 41 -3.746 0.458 -4.058 283 HA VAL 41 HA VAL 41 -4.837 2.843 -5.260 284 HB VAL 41 HB VAL 41 -2.031 1.697 -5.392 285 1HG1 VAL 41 HG11 VAL 41 -3.115 4.479 -5.904 286 2HG1 VAL 41 HG13 VAL 41 -1.400 4.083 -5.786 287 3HG1 VAL 41 HG12 VAL 41 -2.376 3.402 -7.089 288 1HG2 VAL 41 HG23 VAL 41 -3.372 2.389 -3.130 289 2HG2 VAL 41 HG22 VAL 41 -1.629 2.580 -3.321 290 3HG2 VAL 41 HG21 VAL 41 -2.702 3.955 -3.588 291 H VAL 42 HN VAL 42 -3.868 -0.245 -6.479 292 HA VAL 42 HA VAL 42 -3.793 0.663 -9.277 293 HB VAL 42 HB VAL 42 -3.173 -1.687 -9.755 294 1HG1 VAL 42 HG13 VAL 42 -1.681 0.217 -8.433 295 2HG1 VAL 42 HG12 VAL 42 -1.473 -1.208 -7.414 296 3HG1 VAL 42 HG11 VAL 42 -1.038 -1.274 -9.123 297 1HG2 VAL 42 HG21 VAL 42 -3.915 -1.989 -6.869 298 2HG2 VAL 42 HG23 VAL 42 -4.318 -3.033 -8.226 299 3HG2 VAL 42 HG22 VAL 42 -2.685 -3.036 -7.559 300 H GLU 43 HN GLU 43 -5.934 -0.937 -7.046 301 HA GLU 43 HA GLU 43 -7.755 -1.797 -9.179 302 1HB GLU 43 HB2 GLU 43 -9.113 -2.522 -7.201 303 2HB GLU 43 HB1 GLU 43 -7.590 -3.330 -7.302 304 1HG GLU 43 HG2 GLU 43 -7.395 -2.699 -5.154 305 2HG GLU 43 HG1 GLU 43 -7.061 -1.094 -5.796 306 H SER 44 HN SER 44 -7.165 0.977 -7.292 307 HA SER 44 HA SER 44 -9.989 1.900 -7.652 308 1HB SER 44 HB2 SER 44 -9.471 3.569 -5.901 309 2HB SER 44 HB1 SER 44 -9.205 1.926 -5.323 310 HG SER 44 HG SER 44 -7.085 3.273 -6.552 311 H ASN 45 HN ASN 45 -7.826 1.932 -9.721 312 HA ASN 45 HA ASN 45 -7.117 3.412 -11.394 313 1HB ASN 45 HB2 ASN 45 -9.327 4.932 -10.053 314 2HB ASN 45 HB1 ASN 45 -8.274 5.791 -11.174 315 1HD2 ASN 45 HD22 ASN 45 -11.206 3.692 -12.754 316 2HD2 ASN 45 HD21 ASN 45 -11.187 4.362 -11.194 317 H GLY 46 HN GLY 46 -6.179 3.493 -8.362 318 1HA GLY 46 HA2 GLY 46 -4.278 4.463 -7.367 319 2HA GLY 46 HA1 GLY 46 -4.012 5.371 -8.853 320 H THR 47 HN THR 47 -7.118 5.530 -7.315 321 HA THR 47 HA THR 47 -6.688 8.406 -6.803 322 HB THR 47 HB THR 47 -9.084 8.515 -6.482 323 HG1 THR 47 HG1 THR 47 -10.297 6.709 -6.215 324 1HG2 THR 47 HG21 THR 47 -7.902 7.783 -8.825 325 2HG2 THR 47 HG23 THR 47 -9.082 6.488 -8.633 326 3HG2 THR 47 HG22 THR 47 -9.615 8.169 -8.668 327 H LEU 48 HN LEU 48 -6.487 5.471 -5.094 328 HA LEU 48 HA LEU 48 -7.263 6.540 -2.493 329 1HB LEU 48 HB2 LEU 48 -7.624 4.216 -2.710 330 2HB LEU 48 HB1 LEU 48 -6.066 3.957 -3.493 331 HG LEU 48 HG LEU 48 -4.955 4.620 -1.337 332 1HD1 LEU 48 HD12 LEU 48 -7.369 5.656 -0.681 333 2HD1 LEU 48 HD11 LEU 48 -7.460 4.100 0.145 334 3HD1 LEU 48 HD13 LEU 48 -6.143 5.215 0.509 335 1HD2 LEU 48 HD22 LEU 48 -6.837 2.256 -1.444 336 2HD2 LEU 48 HD21 LEU 48 -5.105 2.279 -1.770 337 3HD2 LEU 48 HD23 LEU 48 -5.694 2.482 -0.121 338 H THR 49 HN THR 49 -5.909 7.629 -1.152 339 HA THR 49 HA THR 49 -3.007 7.666 -1.855 340 HB THR 49 HB THR 49 -2.999 9.806 -0.495 341 HG1 THR 49 HG1 THR 49 -5.794 9.718 -0.816 342 1HG2 THR 49 HG21 THR 49 -3.843 9.314 -3.136 343 2HG2 THR 49 HG23 THR 49 -4.956 10.524 -2.497 344 3HG2 THR 49 HG22 THR 49 -3.219 10.829 -2.485 345 H LEU 50 HN LEU 50 -1.698 8.202 0.310 346 HA LEU 50 HA LEU 50 -2.634 6.291 2.365 347 1HB LEU 50 HB2 LEU 50 -0.731 5.330 1.437 348 2HB LEU 50 HB1 LEU 50 -0.016 6.880 1.030 349 HG LEU 50 HG LEU 50 0.134 7.070 3.704 350 1HD1 LEU 50 HD12 LEU 50 -0.769 4.429 3.212 351 2HD1 LEU 50 HD11 LEU 50 0.912 4.318 3.732 352 3HD1 LEU 50 HD13 LEU 50 -0.273 5.127 4.753 353 1HD2 LEU 50 HD23 LEU 50 1.886 5.867 1.614 354 2HD2 LEU 50 HD22 LEU 50 2.165 7.279 2.631 355 3HD2 LEU 50 HD21 LEU 50 2.377 5.660 3.295 356 H SER 51 HN SER 51 -1.753 6.822 4.609 357 HA SER 51 HA SER 51 -1.707 9.785 4.978 358 1HB SER 51 HB2 SER 51 -3.436 7.795 6.153 359 2HB SER 51 HB1 SER 51 -2.451 8.481 7.383 360 HG SER 51 HG SER 51 -3.132 10.523 6.002 361 H HIS 52 HN HIS 52 -0.218 6.727 5.656 362 HA HIS 52 HA HIS 52 2.276 7.831 6.391 363 1HB HIS 52 HB2 HIS 52 2.315 7.452 8.825 364 2HB HIS 52 HB1 HIS 52 1.086 8.647 8.407 365 HD1 HIS 52 HD1 HIS 52 1.249 6.298 10.811 366 HD2 HIS 52 HD2 HIS 52 -1.336 6.565 7.548 367 HE1 HIS 52 HE1 HIS 52 -0.778 4.885 11.380 368 H PHE 53 HN PHE 53 3.826 6.185 6.809 369 HA PHE 53 HA PHE 53 3.031 3.545 5.890 370 1HB PHE 53 HB2 PHE 53 5.661 4.632 6.922 371 2HB PHE 53 HB1 PHE 53 5.435 2.983 6.338 372 HD1 PHE 53 HD2 PHE 53 4.964 6.554 5.329 373 HD2 PHE 53 HD1 PHE 53 5.581 2.504 4.041 374 HE1 PHE 53 HE2 PHE 53 5.232 7.339 2.992 375 HE2 PHE 53 HE1 PHE 53 5.849 3.288 1.704 376 HZ PHE 53 HZ PHE 53 5.676 5.704 1.180 377 H GLY 54 HN GLY 54 1.956 2.274 7.251 378 1HA GLY 54 HA2 GLY 54 2.725 0.768 9.271 379 2HA GLY 54 HA1 GLY 54 2.507 2.274 10.133 380 H LYS 55 HN LYS 55 0.827 0.589 11.095 381 HA LYS 55 HA LYS 55 -1.641 0.400 9.625 382 1HB LYS 55 HB2 LYS 55 -1.122 -1.431 11.077 383 2HB LYS 55 HB1 LYS 55 -0.643 -0.338 12.367 384 1HG LYS 55 HG2 LYS 55 -2.681 -0.042 13.093 385 2HG LYS 55 HG1 LYS 55 -3.320 0.156 11.471 386 1HD LYS 55 HD2 LYS 55 -4.367 -1.842 11.993 387 2HD LYS 55 HD1 LYS 55 -2.838 -2.487 11.393 388 1HE LYS 55 HE2 LYS 55 -2.945 -1.714 14.269 389 2HE LYS 55 HE1 LYS 55 -3.823 -3.168 13.795 390 1HZ LYS 55 HZ1 LYS 55 -1.566 -3.591 12.513 391 2HZ LYS 55 HZ3 LYS 55 -0.955 -2.634 13.773 392 3HZ LYS 55 HZ2 LYS 55 -1.791 -4.071 14.128 393 H CYS 56 HN CYS 56 -3.520 1.629 10.239 394 HA CYS 56 HA CYS 56 -2.949 4.294 11.231 395 1HB CYS 56 HB2 CYS 56 -5.126 2.959 9.870 396 2HB CYS 56 HB1 CYS 56 -5.738 3.919 11.217 No H/Q in entry = 396 Start of MODEL 14 Raw file had 401 H/Q atoms Start of MODEL 14 1 1H LEU 1 HT2 LEU 1 7.145 13.175 -2.120 2 2H LEU 1 HT1 LEU 1 8.011 12.409 -3.366 3 3H LEU 1 HT3 LEU 1 8.839 13.306 -2.189 4 HA LEU 1 HA LEU 1 8.687 15.119 -3.423 5 1HB LEU 1 HB2 LEU 1 7.671 13.007 -5.155 6 2HB LEU 1 HB1 LEU 1 6.952 14.569 -5.547 7 HG LEU 1 HG LEU 1 9.218 15.572 -5.645 8 1HD1 LEU 1 HD13 LEU 1 9.948 13.303 -4.207 9 2HD1 LEU 1 HD12 LEU 1 10.630 13.019 -5.808 10 3HD1 LEU 1 HD11 LEU 1 11.057 14.478 -4.914 11 1HD2 LEU 1 HD23 LEU 1 8.050 13.707 -7.463 12 2HD2 LEU 1 HD22 LEU 1 9.123 15.056 -7.835 13 3HD2 LEU 1 HD21 LEU 1 9.795 13.462 -7.495 14 H ALA 2 HN ALA 2 7.232 15.652 -1.409 15 HA ALA 2 HA ALA 2 5.374 16.848 -0.614 16 1HB ALA 2 HB3 ALA 2 5.731 17.597 -3.375 17 2HB ALA 2 HB2 ALA 2 4.009 17.542 -2.999 18 3HB ALA 2 HB1 ALA 2 5.088 18.563 -2.046 19 H ALA 3 HN ALA 3 5.095 14.040 -0.823 20 HA ALA 3 HA ALA 3 2.282 13.722 -0.598 21 1HB ALA 3 HB2 ALA 3 2.619 14.088 -3.156 22 2HB ALA 3 HB1 ALA 3 3.266 12.448 -3.147 23 3HB ALA 3 HB3 ALA 3 1.606 12.744 -2.630 24 H VAL 4 HN VAL 4 2.113 11.993 0.729 25 HA VAL 4 HA VAL 4 4.340 10.053 0.855 26 HB VAL 4 HB VAL 4 1.880 9.843 2.556 27 1HG1 VAL 4 HG12 VAL 4 4.078 8.386 2.548 28 2HG1 VAL 4 HG11 VAL 4 4.736 9.736 3.471 29 3HG1 VAL 4 HG13 VAL 4 3.337 8.850 4.079 30 1HG2 VAL 4 HG21 VAL 4 3.742 12.152 2.425 31 2HG2 VAL 4 HG23 VAL 4 2.088 12.075 3.031 32 3HG2 VAL 4 HG22 VAL 4 3.424 11.518 4.040 33 H SER 5 HN SER 5 4.206 8.376 -0.579 34 HA SER 5 HA SER 5 1.693 6.827 -0.676 35 1HB SER 5 HB2 SER 5 2.005 8.722 -2.590 36 2HB SER 5 HB1 SER 5 2.857 7.381 -3.348 37 HG SER 5 HG SER 5 0.690 7.235 -3.871 38 H VAL 6 HN VAL 6 2.203 4.973 -2.502 39 HA VAL 6 HA VAL 6 4.972 3.987 -1.946 40 HB VAL 6 HB VAL 6 2.364 2.453 -1.858 41 1HG1 VAL 6 HG12 VAL 6 5.233 1.490 -1.842 42 2HG1 VAL 6 HG11 VAL 6 3.880 0.502 -1.290 43 3HG1 VAL 6 HG13 VAL 6 3.956 1.035 -2.970 44 1HG2 VAL 6 HG23 VAL 6 3.374 3.864 0.136 45 2HG2 VAL 6 HG22 VAL 6 2.726 2.251 0.434 46 3HG2 VAL 6 HG21 VAL 6 4.468 2.488 0.280 47 H ASP 7 HN ASP 7 5.587 2.207 -3.555 48 HA ASP 7 HA ASP 7 5.156 3.171 -6.245 49 1HB ASP 7 HB2 ASP 7 7.167 1.814 -5.169 50 2HB ASP 7 HB1 ASP 7 6.230 0.423 -5.721 51 H CYS 8 HN CYS 8 4.123 1.993 -7.998 52 HA CYS 8 HA CYS 8 2.439 -0.323 -7.366 53 1HB CYS 8 HB2 CYS 8 1.307 2.437 -7.724 54 2HB CYS 8 HB1 CYS 8 0.385 1.030 -8.235 55 H SER 9 HN SER 9 4.555 0.331 -9.319 56 HA SER 9 HA SER 9 3.103 0.603 -11.876 57 1HB SER 9 HB2 SER 9 5.459 1.592 -11.241 58 2HB SER 9 HB1 SER 9 6.035 -0.011 -11.685 59 HG SER 9 HG SER 9 5.182 2.030 -13.254 60 H GLU 10 HN GLU 10 3.045 -1.865 -9.986 61 HA GLU 10 HA GLU 10 3.419 -3.818 -12.200 62 1HB GLU 10 HB2 GLU 10 4.485 -5.403 -10.542 63 2HB GLU 10 HB1 GLU 10 5.468 -4.012 -10.990 64 1HG GLU 10 HG2 GLU 10 3.665 -3.816 -8.603 65 2HG GLU 10 HG1 GLU 10 5.213 -4.650 -8.454 66 H TYR 11 HN TYR 11 1.591 -2.798 -9.460 67 HA TYR 11 HA TYR 11 0.331 -5.332 -8.982 68 1HB TYR 11 HB2 TYR 11 -0.335 -2.521 -8.093 69 2HB TYR 11 HB1 TYR 11 -1.158 -3.969 -7.507 70 HD1 TYR 11 HD2 TYR 11 2.070 -2.154 -7.596 71 HD2 TYR 11 HD1 TYR 11 -0.058 -5.536 -6.020 72 HE1 TYR 11 HE2 TYR 11 3.909 -2.561 -5.982 73 HE2 TYR 11 HE1 TYR 11 1.778 -5.938 -4.401 74 HH TYR 11 HH TYR 11 4.579 -5.145 -4.568 75 HA PRO 12 HA PRO 12 -1.848 -5.602 -8.062 76 1HB PRO 12 HB2 PRO 12 -3.304 -7.794 -8.888 77 2HB PRO 12 HB1 PRO 12 -4.042 -6.251 -8.419 78 1HG PRO 12 HG2 PRO 12 -3.587 -7.365 -11.169 79 2HG PRO 12 HG1 PRO 12 -4.897 -6.323 -10.585 80 1HD PRO 12 HD2 PRO 12 -2.696 -5.404 -12.033 81 2HD PRO 12 HD1 PRO 12 -3.722 -4.419 -11.048 82 H LYS 13 HN LYS 13 -0.628 -7.281 -7.227 83 HA LYS 13 HA LYS 13 1.067 -8.799 -9.164 84 1HB LYS 13 HB2 LYS 13 1.567 -7.413 -6.630 85 2HB LYS 13 HB1 LYS 13 2.215 -9.049 -6.660 86 1HG LYS 13 HG2 LYS 13 3.395 -8.565 -8.762 87 2HG LYS 13 HG1 LYS 13 2.708 -6.939 -8.776 88 1HD LYS 13 HD2 LYS 13 4.192 -6.169 -7.247 89 2HD LYS 13 HD1 LYS 13 4.064 -7.624 -6.258 90 1HE LYS 13 HE2 LYS 13 5.418 -8.764 -8.170 91 2HE LYS 13 HE1 LYS 13 5.834 -7.115 -8.642 92 1HZ LYS 13 HZ1 LYS 13 6.325 -6.950 -6.070 93 2HZ LYS 13 HZ3 LYS 13 6.590 -8.616 -6.254 94 3HZ LYS 13 HZ2 LYS 13 7.493 -7.507 -7.171 95 HA PRO 14 HA PRO 14 -0.959 -12.427 -7.657 96 1HB PRO 14 HB2 PRO 14 0.812 -14.267 -8.672 97 2HB PRO 14 HB1 PRO 14 -0.391 -13.411 -9.653 98 1HG PRO 14 HG2 PRO 14 2.554 -12.978 -9.493 99 2HG PRO 14 HG1 PRO 14 1.442 -12.635 -10.826 100 1HD PRO 14 HD2 PRO 14 2.507 -10.738 -9.052 101 2HD PRO 14 HD1 PRO 14 1.147 -10.473 -10.115 102 H ALA 15 HN ALA 15 1.535 -11.100 -6.181 103 HA ALA 15 HA ALA 15 1.669 -13.202 -4.124 104 1HB ALA 15 HB2 ALA 15 4.027 -12.329 -5.780 105 2HB ALA 15 HB1 ALA 15 4.259 -12.851 -4.112 106 3HB ALA 15 HB3 ALA 15 3.560 -13.959 -5.292 107 H CYS 16 HN CYS 16 1.569 -12.195 -2.158 108 HA CYS 16 HA CYS 16 2.096 -9.272 -2.112 109 1HB CYS 16 HB2 CYS 16 -0.023 -10.712 -1.103 110 2HB CYS 16 HB1 CYS 16 0.998 -10.506 0.319 111 H THR 17 HN THR 17 3.615 -12.154 -1.302 112 HA THR 17 HA THR 17 5.618 -12.546 -0.121 113 HB THR 17 HB THR 17 7.076 -10.774 0.172 114 HG1 THR 17 HG1 THR 17 6.035 -8.608 0.667 115 1HG2 THR 17 HG23 THR 17 5.451 -10.555 -2.032 116 2HG2 THR 17 HG22 THR 17 5.333 -8.942 -1.329 117 3HG2 THR 17 HG21 THR 17 6.910 -9.602 -1.761 118 H LEU 18 HN LEU 18 6.360 -11.053 2.333 119 HA LEU 18 HA LEU 18 3.950 -11.531 4.006 120 1HB LEU 18 HB2 LEU 18 5.167 -12.923 5.570 121 2HB LEU 18 HB1 LEU 18 5.352 -13.609 3.956 122 HG LEU 18 HG LEU 18 7.445 -11.746 4.225 123 1HD1 LEU 18 HD12 LEU 18 6.719 -13.044 6.783 124 2HD1 LEU 18 HD11 LEU 18 8.419 -13.176 6.334 125 3HD1 LEU 18 HD13 LEU 18 7.669 -11.587 6.490 126 1HD2 LEU 18 HD21 LEU 18 7.297 -14.055 3.094 127 2HD2 LEU 18 HD23 LEU 18 8.825 -13.654 3.879 128 3HD2 LEU 18 HD22 LEU 18 7.676 -14.726 4.680 129 H GLU 19 HN GLU 19 6.778 -9.639 3.422 130 HA GLU 19 HA GLU 19 7.477 -8.622 5.916 131 1HB GLU 19 HB2 GLU 19 7.040 -7.108 3.323 132 2HB GLU 19 HB1 GLU 19 7.828 -6.417 4.742 133 1HG GLU 19 HG2 GLU 19 9.770 -7.440 4.233 134 2HG GLU 19 HG1 GLU 19 8.963 -9.004 4.132 135 H TYR 20 HN TYR 20 6.328 -7.591 7.519 136 HA TYR 20 HA TYR 20 3.516 -6.899 6.921 137 1HB TYR 20 HB2 TYR 20 4.120 -8.247 8.956 138 2HB TYR 20 HB1 TYR 20 4.929 -6.815 9.596 139 HD1 TYR 20 HD2 TYR 20 1.740 -7.186 7.661 140 HD2 TYR 20 HD1 TYR 20 3.600 -5.968 11.336 141 HE1 TYR 20 HE2 TYR 20 -0.436 -6.308 8.469 142 HE2 TYR 20 HE1 TYR 20 1.428 -5.091 12.146 143 HH TYR 20 HH TYR 20 -0.796 -5.058 11.769 144 H ARG 21 HN ARG 21 3.971 -4.968 5.673 145 HA ARG 21 HA ARG 21 4.882 -2.650 7.337 146 1HB ARG 21 HB2 ARG 21 4.604 -2.509 4.348 147 2HB ARG 21 HB1 ARG 21 5.707 -1.627 5.405 148 1HG ARG 21 HG2 ARG 21 5.878 -4.606 4.860 149 2HG ARG 21 HG1 ARG 21 6.857 -3.388 4.043 150 1HD ARG 21 HD2 ARG 21 6.925 -3.052 6.936 151 2HD ARG 21 HD1 ARG 21 7.477 -4.657 6.453 152 HE ARG 21 HE ARG 21 8.633 -2.327 5.027 153 1HH1 ARG 21 HH11 ARG 21 8.991 -3.904 7.972 154 2HH1 ARG 21 HH12 ARG 21 10.664 -4.297 7.758 155 1HH2 ARG 21 HH21 ARG 21 10.758 -3.255 4.452 156 2HH2 ARG 21 HH22 ARG 21 11.663 -3.933 5.763 157 HA PRO 22 HA PRO 22 0.337 -2.395 6.892 158 1HB PRO 22 HB2 PRO 22 0.017 -1.031 9.277 159 2HB PRO 22 HB1 PRO 22 0.015 -2.801 9.119 160 1HG PRO 22 HG2 PRO 22 2.212 -0.992 10.076 161 2HG PRO 22 HG1 PRO 22 1.811 -2.641 10.593 162 1HD PRO 22 HD2 PRO 22 3.898 -2.043 8.871 163 2HD PRO 22 HD1 PRO 22 3.065 -3.615 8.904 164 H LEU 23 HN LEU 23 0.128 -0.898 5.228 165 HA LEU 23 HA LEU 23 0.994 1.890 5.823 166 1HB LEU 23 HB2 LEU 23 -0.005 0.802 3.190 167 2HB LEU 23 HB1 LEU 23 0.988 2.236 3.472 168 HG LEU 23 HG LEU 23 2.258 -0.068 4.646 169 1HD1 LEU 23 HD12 LEU 23 0.946 -1.285 2.913 170 2HD1 LEU 23 HD11 LEU 23 1.692 -0.267 1.679 171 3HD1 LEU 23 HD13 LEU 23 2.686 -1.364 2.637 172 1HD2 LEU 23 HD22 LEU 23 2.835 2.237 2.980 173 2HD2 LEU 23 HD21 LEU 23 3.891 1.374 4.099 174 3HD2 LEU 23 HD23 LEU 23 3.721 0.812 2.435 175 H CYS 24 HN CYS 24 -0.489 3.405 6.261 176 HA CYS 24 HA CYS 24 -3.337 2.646 6.264 177 1HB CYS 24 HB2 CYS 24 -2.801 3.886 8.187 178 2HB CYS 24 HB1 CYS 24 -1.701 4.922 7.316 179 H GLY 25 HN GLY 25 -4.744 3.231 4.664 180 1HA GLY 25 HA2 GLY 25 -3.924 4.471 2.226 181 2HA GLY 25 HA1 GLY 25 -5.518 4.290 2.756 182 H SER 26 HN SER 26 -5.289 6.710 1.611 183 HA SER 26 HA SER 26 -4.445 8.624 3.708 184 1HB SER 26 HB2 SER 26 -3.897 9.286 1.462 185 2HB SER 26 HB1 SER 26 -5.538 8.981 0.904 186 HG SER 26 HG SER 26 -4.503 11.202 1.976 187 H ASP 27 HN ASP 27 -7.121 6.779 3.230 188 HA ASP 27 HA ASP 27 -8.982 8.889 4.220 189 1HB ASP 27 HB2 ASP 27 -10.796 7.343 3.553 190 2HB ASP 27 HB1 ASP 27 -9.744 7.721 2.187 191 H ASN 28 HN ASN 28 -7.523 5.779 4.920 192 HA ASN 28 HA ASN 28 -7.129 5.518 7.450 193 1HB ASN 28 HB2 ASN 28 -9.099 6.805 8.134 194 2HB ASN 28 HB1 ASN 28 -10.163 5.599 7.406 195 1HD2 ASN 28 HD22 ASN 28 -10.236 3.907 10.497 196 2HD2 ASN 28 HD21 ASN 28 -11.111 4.571 9.203 197 H LYS 29 HN LYS 29 -7.086 3.874 5.058 198 HA LYS 29 HA LYS 29 -8.363 1.385 6.132 199 1HB LYS 29 HB2 LYS 29 -7.361 1.336 3.344 200 2HB LYS 29 HB1 LYS 29 -8.855 0.699 4.021 201 1HG LYS 29 HG2 LYS 29 -9.606 3.144 4.258 202 2HG LYS 29 HG1 LYS 29 -8.260 3.528 3.185 203 1HD LYS 29 HD2 LYS 29 -10.383 1.477 2.514 204 2HD LYS 29 HD1 LYS 29 -10.471 3.165 2.007 205 1HE LYS 29 HE2 LYS 29 -7.886 2.398 1.313 206 2HE LYS 29 HE1 LYS 29 -8.867 0.989 0.908 207 1HZ LYS 29 HZ1 LYS 29 -10.409 2.582 -0.227 208 2HZ LYS 29 HZ3 LYS 29 -9.221 3.776 -0.030 209 3HZ LYS 29 HZ2 LYS 29 -8.890 2.396 -0.965 210 H THR 30 HN THR 30 -6.769 0.477 7.382 211 HA THR 30 HA THR 30 -3.953 0.592 6.703 212 HB THR 30 HB THR 30 -5.535 -1.038 8.705 213 HG1 THR 30 HG1 THR 30 -5.110 0.595 9.928 214 1HG2 THR 30 HG23 THR 30 -2.539 -0.982 8.231 215 2HG2 THR 30 HG22 THR 30 -3.313 -1.688 9.650 216 3HG2 THR 30 HG21 THR 30 -3.601 -2.378 8.052 217 H TYR 31 HN TYR 31 -2.793 -0.810 5.457 218 HA TYR 31 HA TYR 31 -4.160 -3.315 4.560 219 1HB TYR 31 HB2 TYR 31 -2.392 -1.363 3.125 220 2HB TYR 31 HB1 TYR 31 -2.403 -3.053 2.619 221 HD1 TYR 31 HD1 TYR 31 -4.484 -0.014 3.040 222 HD2 TYR 31 HD2 TYR 31 -4.350 -4.059 1.599 223 HE1 TYR 31 HE1 TYR 31 -6.636 0.334 1.865 224 HE2 TYR 31 HE2 TYR 31 -6.507 -3.709 0.425 225 HH TYR 31 HH TYR 31 -8.618 -1.568 1.062 226 H GLY 32 HN GLY 32 -3.031 -5.222 4.853 227 1HA GLY 32 HA2 GLY 32 -1.232 -5.512 6.881 228 2HA GLY 32 HA1 GLY 32 -1.268 -6.638 5.545 229 H ASN 33 HN ASN 33 -0.194 -5.180 3.442 230 HA ASN 33 HA ASN 33 2.257 -3.911 4.490 231 1HB ASN 33 HB2 ASN 33 3.691 -5.444 3.059 232 2HB ASN 33 HB1 ASN 33 3.000 -6.149 4.500 233 1HD2 ASN 33 HD22 ASN 33 2.391 -8.485 1.669 234 2HD2 ASN 33 HD21 ASN 33 3.769 -7.833 2.406 235 H LYS 34 HN LYS 34 3.775 -3.839 2.264 236 HA LYS 34 HA LYS 34 2.766 -1.675 0.818 237 1HB LYS 34 HB2 LYS 34 4.593 -2.531 -0.869 238 2HB LYS 34 HB1 LYS 34 5.073 -1.898 0.693 239 1HG LYS 34 HG2 LYS 34 5.792 -3.933 1.420 240 2HG LYS 34 HG1 LYS 34 4.438 -4.792 0.676 241 1HD LYS 34 HD2 LYS 34 6.606 -3.600 -1.043 242 2HD LYS 34 HD1 LYS 34 6.851 -5.165 -0.271 243 1HE LYS 34 HE2 LYS 34 4.276 -4.737 -1.713 244 2HE LYS 34 HE1 LYS 34 5.727 -4.951 -2.690 245 1HZ LYS 34 HZ1 LYS 34 6.192 -6.995 -1.481 246 2HZ LYS 34 HZ3 LYS 34 4.783 -6.793 -0.560 247 3HZ LYS 34 HZ2 LYS 34 4.670 -7.066 -2.233 248 H CYS 35 HN CYS 35 2.912 -5.094 -0.302 249 HA CYS 35 HA CYS 35 1.698 -4.505 -2.801 250 1HB CYS 35 HB2 CYS 35 1.152 -6.990 -2.745 251 2HB CYS 35 HB1 CYS 35 2.851 -6.570 -2.590 252 H ASN 36 HN ASN 36 0.208 -5.825 0.219 253 HA ASN 36 HA ASN 36 -2.448 -5.881 -0.740 254 1HB ASN 36 HB2 ASN 36 -1.172 -5.701 1.930 255 2HB ASN 36 HB1 ASN 36 -2.859 -5.195 1.840 256 1HD2 ASN 36 HD22 ASN 36 -1.911 -9.118 1.576 257 2HD2 ASN 36 HD21 ASN 36 -0.737 -7.920 1.811 258 H PHE 37 HN PHE 37 -0.511 -3.172 0.409 259 HA PHE 37 HA PHE 37 -2.732 -1.302 0.615 260 1HB PHE 37 HB2 PHE 37 -0.528 -1.135 1.773 261 2HB PHE 37 HB1 PHE 37 0.213 -0.633 0.367 262 HD1 PHE 37 HD1 PHE 37 -2.779 0.293 2.386 263 HD2 PHE 37 HD2 PHE 37 0.349 1.476 -0.259 264 HE1 PHE 37 HE1 PHE 37 -3.552 2.639 2.566 265 HE2 PHE 37 HE2 PHE 37 -0.393 3.828 -0.118 266 HZ PHE 37 HZ PHE 37 -2.337 4.435 1.302 267 H CYS 38 HN CYS 38 -0.373 -2.128 -1.726 268 HA CYS 38 HA CYS 38 -0.987 0.127 -3.455 269 1HB CYS 38 HB2 CYS 38 1.205 -0.850 -3.692 270 2HB CYS 38 HB1 CYS 38 0.521 -2.432 -4.076 271 H ASN 39 HN ASN 39 -1.781 -3.378 -3.703 272 HA ASN 39 HA ASN 39 -3.228 -3.439 -6.047 273 1HB ASN 39 HB2 ASN 39 -4.345 -4.606 -3.473 274 2HB ASN 39 HB1 ASN 39 -4.588 -5.205 -5.114 275 1HD2 ASN 39 HD22 ASN 39 -1.962 -7.378 -3.727 276 2HD2 ASN 39 HD21 ASN 39 -3.632 -7.142 -3.532 277 H ALA 40 HN ALA 40 -4.060 -1.833 -3.064 278 HA ALA 40 HA ALA 40 -6.772 -1.143 -3.869 279 1HB ALA 40 HB2 ALA 40 -6.009 -1.253 -1.470 280 2HB ALA 40 HB1 ALA 40 -4.986 0.151 -1.777 281 3HB ALA 40 HB3 ALA 40 -6.740 0.297 -1.888 282 H VAL 41 HN VAL 41 -3.671 0.582 -3.610 283 HA VAL 41 HA VAL 41 -4.426 3.071 -4.692 284 HB VAL 41 HB VAL 41 -1.826 1.549 -5.057 285 1HG1 VAL 41 HG11 VAL 41 -2.617 3.834 -6.384 286 2HG1 VAL 41 HG13 VAL 41 -1.767 4.487 -4.983 287 3HG1 VAL 41 HG12 VAL 41 -0.944 3.371 -6.072 288 1HG2 VAL 41 HG22 VAL 41 -2.902 2.241 -2.699 289 2HG2 VAL 41 HG21 VAL 41 -1.167 2.337 -2.997 290 3HG2 VAL 41 HG23 VAL 41 -2.164 3.787 -3.115 291 H VAL 42 HN VAL 42 -2.854 0.418 -6.495 292 HA VAL 42 HA VAL 42 -3.258 1.519 -9.055 293 HB VAL 42 HB VAL 42 -1.585 -0.184 -8.589 294 1HG1 VAL 42 HG13 VAL 42 -3.904 -1.601 -7.496 295 2HG1 VAL 42 HG12 VAL 42 -2.854 -2.607 -8.494 296 3HG1 VAL 42 HG11 VAL 42 -2.192 -1.754 -7.100 297 1HG2 VAL 42 HG23 VAL 42 -3.652 -0.512 -10.648 298 2HG2 VAL 42 HG22 VAL 42 -1.896 -0.465 -10.809 299 3HG2 VAL 42 HG21 VAL 42 -2.699 -1.965 -10.343 300 H GLU 43 HN GLU 43 -5.426 -0.468 -7.056 301 HA GLU 43 HA GLU 43 -7.218 -0.823 -9.394 302 1HB GLU 43 HB2 GLU 43 -6.739 -2.551 -7.403 303 2HB GLU 43 HB1 GLU 43 -8.072 -1.686 -6.672 304 1HG GLU 43 HG2 GLU 43 -8.832 -2.112 -9.347 305 2HG GLU 43 HG1 GLU 43 -8.145 -3.638 -8.793 306 H SER 44 HN SER 44 -6.571 1.674 -7.507 307 HA SER 44 HA SER 44 -9.435 2.537 -7.391 308 1HB SER 44 HB2 SER 44 -9.067 3.648 -5.337 309 2HB SER 44 HB1 SER 44 -8.233 2.110 -5.139 310 HG SER 44 HG SER 44 -6.301 3.137 -5.597 311 H ASN 45 HN ASN 45 -6.618 2.971 -8.995 312 HA ASN 45 HA ASN 45 -6.010 4.669 -10.515 313 1HB ASN 45 HB2 ASN 45 -8.679 5.241 -10.013 314 2HB ASN 45 HB1 ASN 45 -7.857 6.732 -9.561 315 1HD2 ASN 45 HD22 ASN 45 -8.555 6.635 -13.299 316 2HD2 ASN 45 HD21 ASN 45 -9.553 6.350 -11.956 317 H GLY 46 HN GLY 46 -5.754 4.633 -7.275 318 1HA GLY 46 HA2 GLY 46 -3.969 5.645 -6.051 319 2HA GLY 46 HA1 GLY 46 -3.837 6.883 -7.293 320 H THR 47 HN THR 47 -7.051 6.262 -6.323 321 HA THR 47 HA THR 47 -7.226 8.906 -5.074 322 HB THR 47 HB THR 47 -9.071 8.042 -6.484 323 HG1 THR 47 HG1 THR 47 -10.231 9.235 -5.234 324 1HG2 THR 47 HG22 THR 47 -8.612 5.634 -5.445 325 2HG2 THR 47 HG21 THR 47 -9.876 6.143 -4.324 326 3HG2 THR 47 HG23 THR 47 -10.205 6.078 -6.055 327 H LEU 48 HN LEU 48 -6.370 5.834 -4.030 328 HA LEU 48 HA LEU 48 -7.446 6.057 -1.312 329 1HB LEU 48 HB2 LEU 48 -7.332 3.817 -1.954 330 2HB LEU 48 HB1 LEU 48 -5.859 4.061 -2.884 331 HG LEU 48 HG LEU 48 -4.557 4.263 -0.805 332 1HD1 LEU 48 HD13 LEU 48 -7.265 4.426 0.327 333 2HD1 LEU 48 HD12 LEU 48 -6.173 3.362 1.215 334 3HD1 LEU 48 HD11 LEU 48 -5.741 5.050 0.954 335 1HD2 LEU 48 HD22 LEU 48 -5.851 1.945 -1.779 336 2HD2 LEU 48 HD21 LEU 48 -4.358 2.021 -0.844 337 3HD2 LEU 48 HD23 LEU 48 -5.908 1.837 -0.020 338 H THR 49 HN THR 49 -4.175 5.539 -2.511 339 HA THR 49 HA THR 49 -2.109 6.321 -1.778 340 HB THR 49 HB THR 49 -1.949 8.651 -1.449 341 HG1 THR 49 HG1 THR 49 -3.640 9.877 -0.671 342 1HG2 THR 49 HG22 THR 49 -4.037 7.728 -3.318 343 2HG2 THR 49 HG21 THR 49 -4.072 9.453 -2.956 344 3HG2 THR 49 HG23 THR 49 -2.613 8.722 -3.620 345 H LEU 50 HN LEU 50 -1.133 7.394 0.424 346 HA LEU 50 HA LEU 50 -2.659 6.122 2.614 347 1HB LEU 50 HB2 LEU 50 -0.927 4.721 2.826 348 2HB LEU 50 HB1 LEU 50 -0.104 5.526 1.507 349 HG LEU 50 HG LEU 50 0.086 6.957 4.077 350 1HD1 LEU 50 HD12 LEU 50 0.043 4.611 4.811 351 2HD1 LEU 50 HD11 LEU 50 1.324 4.238 3.657 352 3HD1 LEU 50 HD13 LEU 50 1.646 5.322 5.011 353 1HD2 LEU 50 HD21 LEU 50 1.939 6.007 1.872 354 2HD2 LEU 50 HD23 LEU 50 1.449 7.665 2.223 355 3HD2 LEU 50 HD22 LEU 50 2.536 6.815 3.322 356 H SER 51 HN SER 51 -2.047 6.988 4.795 357 HA SER 51 HA SER 51 -1.746 9.941 4.621 358 1HB SER 51 HB2 SER 51 -3.733 8.276 5.815 359 2HB SER 51 HB1 SER 51 -2.859 9.011 7.093 360 HG SER 51 HG SER 51 -4.718 10.113 5.692 361 H HIS 52 HN HIS 52 -0.533 6.986 5.903 362 HA HIS 52 HA HIS 52 1.875 8.207 6.881 363 1HB HIS 52 HB2 HIS 52 1.571 7.921 9.291 364 2HB HIS 52 HB1 HIS 52 0.322 8.998 8.667 365 HD1 HIS 52 HD1 HIS 52 0.562 6.376 10.961 366 HD2 HIS 52 HD2 HIS 52 -2.021 7.055 7.756 367 HE1 HIS 52 HE1 HIS 52 -1.489 4.948 11.376 368 H PHE 53 HN PHE 53 3.432 6.617 7.213 369 HA PHE 53 HA PHE 53 2.753 3.918 6.430 370 1HB PHE 53 HB2 PHE 53 5.271 5.145 7.580 371 2HB PHE 53 HB1 PHE 53 5.139 3.443 7.131 372 HD1 PHE 53 HD2 PHE 53 5.003 6.919 5.844 373 HD2 PHE 53 HD1 PHE 53 5.115 2.744 4.833 374 HE1 PHE 53 HE2 PHE 53 5.426 7.505 3.474 375 HE2 PHE 53 HE1 PHE 53 5.540 3.330 2.460 376 HZ PHE 53 HZ PHE 53 5.695 5.711 1.781 377 H GLY 54 HN GLY 54 1.645 2.624 7.782 378 1HA GLY 54 HA2 GLY 54 2.422 1.424 10.063 379 2HA GLY 54 HA1 GLY 54 1.812 2.954 10.674 380 H LYS 55 HN LYS 55 0.357 1.120 11.633 381 HA LYS 55 HA LYS 55 -1.822 0.334 9.813 382 1HB LYS 55 HB2 LYS 55 -2.714 -0.324 12.338 383 2HB LYS 55 HB1 LYS 55 -1.830 -1.415 11.277 384 1HG LYS 55 HG2 LYS 55 0.240 -0.928 12.361 385 2HG LYS 55 HG1 LYS 55 -0.434 0.483 13.177 386 1HD LYS 55 HD2 LYS 55 -0.529 -1.054 14.903 387 2HD LYS 55 HD1 LYS 55 -2.113 -1.314 14.173 388 1HE LYS 55 HE2 LYS 55 -0.119 -2.904 12.813 389 2HE LYS 55 HE1 LYS 55 -0.082 -3.233 14.545 390 1HZ LYS 55 HZ3 LYS 55 -2.594 -3.383 14.355 391 2HZ LYS 55 HZ2 LYS 55 -2.358 -3.484 12.677 392 3HZ LYS 55 HZ1 LYS 55 -1.695 -4.666 13.702 393 H CYS 56 HN CYS 56 -2.991 2.130 9.260 394 HA CYS 56 HA CYS 56 -3.525 4.444 10.653 395 1HB CYS 56 HB2 CYS 56 -4.590 3.211 8.394 396 2HB CYS 56 HB1 CYS 56 -5.984 3.429 9.452 No H/Q in entry = 396 Start of MODEL 15 Raw file had 401 H/Q atoms Start of MODEL 15 1 1H LEU 1 HT3 LEU 1 12.556 16.555 2.668 2 2H LEU 1 HT2 LEU 1 12.166 17.902 1.709 3 3H LEU 1 HT1 LEU 1 12.435 18.091 3.377 4 HA LEU 1 HA LEU 1 10.252 17.923 3.654 5 1HB LEU 1 HB2 LEU 1 8.768 17.221 1.786 6 2HB LEU 1 HB1 LEU 1 9.919 18.461 1.284 7 HG LEU 1 HG LEU 1 11.354 16.191 0.789 8 1HD1 LEU 1 HD13 LEU 1 8.628 15.366 1.110 9 2HD1 LEU 1 HD12 LEU 1 9.068 15.194 -0.590 10 3HD1 LEU 1 HD11 LEU 1 10.021 14.385 0.655 11 1HD2 LEU 1 HD21 LEU 1 9.657 18.040 -0.800 12 2HD2 LEU 1 HD23 LEU 1 11.366 17.643 -0.983 13 3HD2 LEU 1 HD22 LEU 1 10.134 16.546 -1.607 14 H ALA 2 HN ALA 2 8.544 16.183 4.001 15 HA ALA 2 HA ALA 2 9.922 13.662 4.722 16 1HB ALA 2 HB2 ALA 2 8.258 15.089 6.212 17 2HB ALA 2 HB1 ALA 2 7.031 14.185 5.325 18 3HB ALA 2 HB3 ALA 2 8.236 13.327 6.286 19 H ALA 3 HN ALA 3 9.723 11.886 3.446 20 HA ALA 3 HA ALA 3 8.093 11.926 1.062 21 1HB ALA 3 HB3 ALA 3 9.501 9.608 2.423 22 2HB ALA 3 HB2 ALA 3 8.840 9.583 0.788 23 3HB ALA 3 HB1 ALA 3 10.195 10.645 1.175 24 H VAL 4 HN VAL 4 6.192 10.710 0.628 25 HA VAL 4 HA VAL 4 4.945 9.133 2.763 26 HB VAL 4 HB VAL 4 4.344 11.413 3.458 27 1HG1 VAL 4 HG13 VAL 4 4.405 12.001 0.781 28 2HG1 VAL 4 HG12 VAL 4 2.668 11.933 1.085 29 3HG1 VAL 4 HG11 VAL 4 3.682 13.039 2.011 30 1HG2 VAL 4 HG21 VAL 4 2.513 9.322 2.772 31 2HG2 VAL 4 HG23 VAL 4 2.365 10.521 4.057 32 3HG2 VAL 4 HG22 VAL 4 1.726 10.868 2.450 33 H SER 5 HN SER 5 4.955 7.498 1.123 34 HA SER 5 HA SER 5 2.646 7.094 -0.359 35 1HB SER 5 HB2 SER 5 2.757 8.626 -2.023 36 2HB SER 5 HB1 SER 5 4.426 9.033 -1.636 37 HG SER 5 HG SER 5 4.964 7.886 -3.299 38 H VAL 6 HN VAL 6 2.853 5.246 -1.862 39 HA VAL 6 HA VAL 6 5.471 3.828 -1.568 40 HB VAL 6 HB VAL 6 2.723 2.547 -1.514 41 1HG1 VAL 6 HG13 VAL 6 5.554 1.529 -1.210 42 2HG1 VAL 6 HG12 VAL 6 4.169 0.621 -0.604 43 3HG1 VAL 6 HG11 VAL 6 4.308 0.970 -2.327 44 1HG2 VAL 6 HG21 VAL 6 3.732 4.059 0.495 45 2HG2 VAL 6 HG23 VAL 6 2.747 2.624 0.779 46 3HG2 VAL 6 HG22 VAL 6 4.505 2.517 0.865 47 H ASP 7 HN ASP 7 5.807 2.164 -3.288 48 HA ASP 7 HA ASP 7 4.884 3.222 -5.882 49 1HB ASP 7 HB2 ASP 7 7.260 2.646 -5.616 50 2HB ASP 7 HB1 ASP 7 6.822 0.984 -5.216 51 H CYS 8 HN CYS 8 3.135 2.368 -6.892 52 HA CYS 8 HA CYS 8 2.553 -0.521 -6.589 53 1HB CYS 8 HB2 CYS 8 0.331 1.482 -6.222 54 2HB CYS 8 HB1 CYS 8 0.347 -0.230 -5.803 55 H SER 9 HN SER 9 3.524 1.153 -8.787 56 HA SER 9 HA SER 9 1.208 1.406 -10.604 57 1HB SER 9 HB2 SER 9 3.214 3.037 -10.476 58 2HB SER 9 HB1 SER 9 4.104 1.798 -11.359 59 HG SER 9 HG SER 9 2.871 3.520 -12.565 60 H GLU 10 HN GLU 10 2.458 -1.234 -9.556 61 HA GLU 10 HA GLU 10 2.601 -2.515 -12.251 62 1HB GLU 10 HB2 GLU 10 4.323 -3.240 -9.859 63 2HB GLU 10 HB1 GLU 10 4.356 -4.021 -11.441 64 1HG GLU 10 HG2 GLU 10 6.051 -2.534 -11.826 65 2HG GLU 10 HG1 GLU 10 4.715 -1.439 -12.186 66 H TYR 11 HN TYR 11 0.768 -2.221 -9.638 67 HA TYR 11 HA TYR 11 0.276 -5.045 -9.086 68 1HB TYR 11 HB2 TYR 11 -0.800 -2.432 -8.008 69 2HB TYR 11 HB1 TYR 11 -1.425 -3.989 -7.480 70 HD1 TYR 11 HD2 TYR 11 1.553 -1.815 -7.602 71 HD2 TYR 11 HD1 TYR 11 -0.079 -5.496 -6.107 72 HE1 TYR 11 HE2 TYR 11 3.510 -2.073 -6.104 73 HE2 TYR 11 HE1 TYR 11 1.889 -5.760 -4.612 74 HH TYR 11 HH TYR 11 4.359 -4.899 -4.664 75 HA PRO 12 HA PRO 12 -1.875 -5.631 -7.966 76 1HB PRO 12 HB2 PRO 12 -3.098 -8.000 -8.638 77 2HB PRO 12 HB1 PRO 12 -3.980 -6.537 -8.161 78 1HG PRO 12 HG2 PRO 12 -3.601 -7.694 -10.895 79 2HG PRO 12 HG1 PRO 12 -4.956 -6.750 -10.253 80 1HD PRO 12 HD2 PRO 12 -2.919 -5.727 -11.887 81 2HD PRO 12 HD1 PRO 12 -4.012 -4.769 -10.911 82 H LYS 13 HN LYS 13 -0.460 -7.176 -7.141 83 HA LYS 13 HA LYS 13 1.474 -8.304 -9.093 84 1HB LYS 13 HB2 LYS 13 1.706 -7.068 -6.556 85 2HB LYS 13 HB1 LYS 13 2.164 -8.755 -6.332 86 1HG LYS 13 HG2 LYS 13 3.433 -8.177 -8.683 87 2HG LYS 13 HG1 LYS 13 3.523 -6.622 -7.858 88 1HD LYS 13 HD2 LYS 13 4.486 -7.734 -5.871 89 2HD LYS 13 HD1 LYS 13 4.415 -9.284 -6.711 90 1HE LYS 13 HE2 LYS 13 5.797 -7.024 -8.091 91 2HE LYS 13 HE1 LYS 13 6.630 -7.788 -6.737 92 1HZ LYS 13 HZ1 LYS 13 5.664 -9.889 -8.151 93 2HZ LYS 13 HZ3 LYS 13 6.111 -8.801 -9.373 94 3HZ LYS 13 HZ2 LYS 13 7.257 -9.303 -8.224 95 HA PRO 14 HA PRO 14 -0.123 -12.358 -8.395 96 1HB PRO 14 HB2 PRO 14 2.031 -13.762 -9.364 97 2HB PRO 14 HB1 PRO 14 0.855 -12.929 -10.396 98 1HG PRO 14 HG2 PRO 14 3.647 -12.136 -9.711 99 2HG PRO 14 HG1 PRO 14 2.693 -11.750 -11.152 100 1HD PRO 14 HD2 PRO 14 3.187 -10.007 -9.005 101 2HD PRO 14 HD1 PRO 14 1.951 -9.789 -10.229 102 H ALA 15 HN ALA 15 1.899 -10.950 -6.378 103 HA ALA 15 HA ALA 15 1.930 -13.119 -4.478 104 1HB ALA 15 HB3 ALA 15 4.153 -12.965 -6.280 105 2HB ALA 15 HB2 ALA 15 4.711 -12.517 -4.667 106 3HB ALA 15 HB1 ALA 15 3.919 -14.072 -4.927 107 H CYS 16 HN CYS 16 1.600 -12.032 -2.599 108 HA CYS 16 HA CYS 16 2.557 -9.230 -2.386 109 1HB CYS 16 HB2 CYS 16 0.677 -10.859 -0.648 110 2HB CYS 16 HB1 CYS 16 1.122 -9.184 -0.331 111 H THR 17 HN THR 17 4.249 -8.675 -1.069 112 HA THR 17 HA THR 17 6.117 -10.483 -0.082 113 HB THR 17 HB THR 17 6.804 -8.667 1.514 114 HG1 THR 17 HG1 THR 17 5.550 -6.710 1.295 115 1HG2 THR 17 HG21 THR 17 7.235 -8.744 -1.069 116 2HG2 THR 17 HG23 THR 17 6.113 -7.386 -1.114 117 3HG2 THR 17 HG22 THR 17 7.603 -7.268 -0.177 118 H LEU 18 HN LEU 18 6.588 -10.873 2.364 119 HA LEU 18 HA LEU 18 4.001 -11.675 3.617 120 1HB LEU 18 HB2 LEU 18 6.776 -12.851 3.738 121 2HB LEU 18 HB1 LEU 18 5.574 -13.231 4.972 122 HG LEU 18 HG LEU 18 5.076 -13.552 2.001 123 1HD1 LEU 18 HD12 LEU 18 6.398 -15.316 3.989 124 2HD1 LEU 18 HD11 LEU 18 5.181 -16.083 2.970 125 3HD1 LEU 18 HD13 LEU 18 6.565 -15.274 2.235 126 1HD2 LEU 18 HD22 LEU 18 3.535 -13.989 4.508 127 2HD2 LEU 18 HD21 LEU 18 2.961 -13.567 2.894 128 3HD2 LEU 18 HD23 LEU 18 3.382 -15.237 3.272 129 H GLU 19 HN GLU 19 7.137 -10.120 4.281 130 HA GLU 19 HA GLU 19 7.002 -9.746 7.030 131 1HB GLU 19 HB2 GLU 19 8.186 -7.607 6.704 132 2HB GLU 19 HB1 GLU 19 8.834 -8.848 5.632 133 1HG GLU 19 HG2 GLU 19 6.604 -7.430 4.406 134 2HG GLU 19 HG1 GLU 19 7.905 -6.332 4.864 135 H TYR 20 HN TYR 20 5.929 -8.230 8.410 136 HA TYR 20 HA TYR 20 3.327 -7.353 7.333 137 1HB TYR 20 HB2 TYR 20 3.492 -8.540 9.529 138 2HB TYR 20 HB1 TYR 20 4.383 -7.158 10.168 139 HD1 TYR 20 HD2 TYR 20 1.368 -7.468 7.942 140 HD2 TYR 20 HD1 TYR 20 3.023 -5.905 11.587 141 HE1 TYR 20 HE2 TYR 20 -0.772 -6.295 8.412 142 HE2 TYR 20 HE1 TYR 20 0.886 -4.737 12.054 143 HH TYR 20 HH TYR 20 -1.890 -5.436 10.866 144 H ARG 21 HN ARG 21 3.241 -5.400 6.403 145 HA ARG 21 HA ARG 21 4.523 -3.098 7.792 146 1HB ARG 21 HB2 ARG 21 4.646 -3.685 4.814 147 2HB ARG 21 HB1 ARG 21 5.157 -2.169 5.557 148 1HG ARG 21 HG2 ARG 21 6.296 -4.655 6.723 149 2HG ARG 21 HG1 ARG 21 6.858 -4.218 5.109 150 1HD ARG 21 HD2 ARG 21 8.069 -2.476 5.896 151 2HD ARG 21 HD1 ARG 21 6.740 -1.916 6.910 152 HE ARG 21 HE ARG 21 7.936 -4.280 8.041 153 1HH1 ARG 21 HH21 ARG 21 7.415 -1.031 8.519 154 2HH1 ARG 21 HH22 ARG 21 8.832 -0.747 9.473 155 1HH2 ARG 21 HH11 ARG 21 10.195 -3.878 8.855 156 2HH2 ARG 21 HH12 ARG 21 10.408 -2.361 9.664 157 HA PRO 22 HA PRO 22 0.070 -2.495 6.948 158 1HB PRO 22 HB2 PRO 22 -0.325 -0.997 9.237 159 2HB PRO 22 HB1 PRO 22 -0.466 -2.768 9.153 160 1HG PRO 22 HG2 PRO 22 1.767 -1.097 10.249 161 2HG PRO 22 HG1 PRO 22 1.208 -2.699 10.760 162 1HD PRO 22 HD2 PRO 22 3.475 -2.260 9.204 163 2HD PRO 22 HD1 PRO 22 2.574 -3.793 9.254 164 H LEU 23 HN LEU 23 0.033 -1.046 5.255 165 HA LEU 23 HA LEU 23 1.079 1.700 5.744 166 1HB LEU 23 HB2 LEU 23 0.076 0.527 3.140 167 2HB LEU 23 HB1 LEU 23 1.102 1.946 3.360 168 HG LEU 23 HG LEU 23 2.158 -0.534 4.561 169 1HD1 LEU 23 HD13 LEU 23 1.058 -1.302 2.420 170 2HD1 LEU 23 HD12 LEU 23 2.147 -0.218 1.555 171 3HD1 LEU 23 HD11 LEU 23 2.801 -1.562 2.491 172 1HD2 LEU 23 HD21 LEU 23 3.078 1.944 3.262 173 2HD2 LEU 23 HD23 LEU 23 3.827 1.003 4.551 174 3HD2 LEU 23 HD22 LEU 23 4.042 0.519 2.869 175 H CYS 24 HN CYS 24 -0.414 3.204 6.332 176 HA CYS 24 HA CYS 24 -3.267 2.581 6.122 177 1HB CYS 24 HB2 CYS 24 -2.758 3.790 8.085 178 2HB CYS 24 HB1 CYS 24 -1.655 4.849 7.242 179 H GLY 25 HN GLY 25 -4.713 3.460 4.683 180 1HA GLY 25 HA2 GLY 25 -3.852 4.523 2.153 181 2HA GLY 25 HA1 GLY 25 -5.433 4.524 2.760 182 H SER 26 HN SER 26 -5.112 6.848 1.571 183 HA SER 26 HA SER 26 -3.913 8.723 3.544 184 1HB SER 26 HB2 SER 26 -3.670 8.897 0.955 185 2HB SER 26 HB1 SER 26 -5.305 9.550 0.995 186 HG SER 26 HG SER 26 -3.953 11.272 1.217 187 H ASP 27 HN ASP 27 -6.901 7.305 2.951 188 HA ASP 27 HA ASP 27 -8.434 9.633 3.962 189 1HB ASP 27 HB2 ASP 27 -10.410 8.294 3.500 190 2HB ASP 27 HB1 ASP 27 -9.340 8.201 2.101 191 H ASN 28 HN ASN 28 -7.416 6.389 4.865 192 HA ASN 28 HA ASN 28 -6.868 6.455 7.456 193 1HB ASN 28 HB2 ASN 28 -9.027 6.178 8.752 194 2HB ASN 28 HB1 ASN 28 -8.765 7.799 8.119 195 1HD2 ASN 28 HD22 ASN 28 -11.916 7.666 6.545 196 2HD2 ASN 28 HD21 ASN 28 -10.817 8.547 7.494 197 H LYS 29 HN LYS 29 -6.857 4.640 5.213 198 HA LYS 29 HA LYS 29 -8.328 2.286 6.306 199 1HB LYS 29 HB2 LYS 29 -8.163 3.194 3.724 200 2HB LYS 29 HB1 LYS 29 -6.883 1.981 3.752 201 1HG LYS 29 HG2 LYS 29 -8.831 0.770 3.153 202 2HG LYS 29 HG1 LYS 29 -8.614 0.436 4.872 203 1HD LYS 29 HD2 LYS 29 -10.557 1.450 5.409 204 2HD LYS 29 HD1 LYS 29 -10.176 2.859 4.418 205 1HE LYS 29 HE2 LYS 29 -10.767 0.501 2.799 206 2HE LYS 29 HE1 LYS 29 -12.114 0.945 3.848 207 1HZ LYS 29 HZ1 LYS 29 -10.706 3.015 2.302 208 2HZ LYS 29 HZ3 LYS 29 -11.886 2.057 1.550 209 3HZ LYS 29 HZ2 LYS 29 -12.298 3.013 2.893 210 H THR 30 HN THR 30 -6.888 0.164 5.650 211 HA THR 30 HA THR 30 -4.033 0.616 6.269 212 HB THR 30 HB THR 30 -5.946 -0.852 8.101 213 HG1 THR 30 HG1 THR 30 -4.411 1.413 8.161 214 1HG2 THR 30 HG21 THR 30 -3.167 -1.507 7.423 215 2HG2 THR 30 HG23 THR 30 -3.408 -1.228 9.148 216 3HG2 THR 30 HG22 THR 30 -4.359 -2.456 8.313 217 H TYR 31 HN TYR 31 -2.779 -0.979 5.347 218 HA TYR 31 HA TYR 31 -4.175 -3.410 4.312 219 1HB TYR 31 HB2 TYR 31 -2.319 -1.512 2.887 220 2HB TYR 31 HB1 TYR 31 -2.483 -3.189 2.355 221 HD1 TYR 31 HD1 TYR 31 -4.528 -0.181 3.256 222 HD2 TYR 31 HD2 TYR 31 -4.295 -3.802 0.962 223 HE1 TYR 31 HE1 TYR 31 -6.665 0.388 2.135 224 HE2 TYR 31 HE2 TYR 31 -6.426 -3.232 -0.161 225 HH TYR 31 HH TYR 31 -7.676 -0.500 -0.456 226 H GLY 32 HN GLY 32 -3.086 -5.315 4.705 227 1HA GLY 32 HA2 GLY 32 -1.294 -5.534 6.753 228 2HA GLY 32 HA1 GLY 32 -1.341 -6.723 5.478 229 H ASN 33 HN ASN 33 -0.228 -5.521 3.316 230 HA ASN 33 HA ASN 33 2.221 -4.174 4.295 231 1HB ASN 33 HB2 ASN 33 3.714 -5.642 3.056 232 2HB ASN 33 HB1 ASN 33 2.788 -6.556 4.217 233 1HD2 ASN 33 HD22 ASN 33 2.486 -8.628 1.269 234 2HD2 ASN 33 HD21 ASN 33 3.548 -8.311 2.551 235 H LYS 34 HN LYS 34 3.638 -4.205 1.932 236 HA LYS 34 HA LYS 34 2.465 -2.024 0.552 237 1HB LYS 34 HB2 LYS 34 4.432 -2.113 -0.761 238 2HB LYS 34 HB1 LYS 34 4.922 -2.677 0.824 239 1HG LYS 34 HG2 LYS 34 4.538 -5.039 0.009 240 2HG LYS 34 HG1 LYS 34 4.301 -4.371 -1.610 241 1HD LYS 34 HD2 LYS 34 6.747 -3.483 -0.174 242 2HD LYS 34 HD1 LYS 34 6.718 -5.164 -0.708 243 1HE LYS 34 HE2 LYS 34 7.586 -4.082 -2.591 244 2HE LYS 34 HE1 LYS 34 5.863 -4.146 -2.972 245 1HZ LYS 34 HZ2 LYS 34 6.554 -1.853 -1.411 246 2HZ LYS 34 HZ1 LYS 34 7.404 -1.899 -2.881 247 3HZ LYS 34 HZ3 LYS 34 5.708 -1.944 -2.881 248 H CYS 35 HN CYS 35 2.579 -5.505 -0.256 249 HA CYS 35 HA CYS 35 1.591 -5.122 -2.921 250 1HB CYS 35 HB2 CYS 35 2.712 -7.189 -2.364 251 2HB CYS 35 HB1 CYS 35 1.529 -7.540 -1.105 252 H ASN 36 HN ASN 36 -0.015 -5.517 0.195 253 HA ASN 36 HA ASN 36 -2.646 -5.868 -1.034 254 1HB ASN 36 HB2 ASN 36 -1.631 -5.499 1.774 255 2HB ASN 36 HB1 ASN 36 -3.351 -5.319 1.432 256 1HD2 ASN 36 HD22 ASN 36 -1.635 -9.017 1.302 257 2HD2 ASN 36 HD21 ASN 36 -0.679 -7.626 1.478 258 H PHE 37 HN PHE 37 -0.865 -3.266 0.556 259 HA PHE 37 HA PHE 37 -2.923 -1.261 0.374 260 1HB PHE 37 HB2 PHE 37 -0.812 -1.254 1.760 261 2HB PHE 37 HB1 PHE 37 0.058 -0.744 0.417 262 HD1 PHE 37 HD1 PHE 37 -2.922 0.293 2.403 263 HD2 PHE 37 HD2 PHE 37 0.169 1.298 -0.363 264 HE1 PHE 37 HE1 PHE 37 -3.643 2.669 2.503 265 HE2 PHE 37 HE2 PHE 37 -0.501 3.666 -0.300 266 HZ PHE 37 HZ PHE 37 -2.386 4.389 1.134 267 H CYS 38 HN CYS 38 -0.480 -2.442 -1.657 268 HA CYS 38 HA CYS 38 -0.667 -0.210 -3.562 269 1HB CYS 38 HB2 CYS 38 0.870 -2.800 -3.517 270 2HB CYS 38 HB1 CYS 38 0.739 -1.870 -5.002 271 H ASN 39 HN ASN 39 -1.833 -3.559 -3.343 272 HA ASN 39 HA ASN 39 -2.892 -3.780 -5.980 273 1HB ASN 39 HB2 ASN 39 -3.660 -4.991 -3.319 274 2HB ASN 39 HB1 ASN 39 -4.623 -5.311 -4.759 275 1HD2 ASN 39 HD22 ASN 39 -1.715 -7.779 -4.320 276 2HD2 ASN 39 HD21 ASN 39 -2.797 -7.157 -3.170 277 H ALA 40 HN ALA 40 -3.997 -2.140 -3.104 278 HA ALA 40 HA ALA 40 -6.658 -1.566 -4.152 279 1HB ALA 40 HB2 ALA 40 -6.038 -1.694 -1.683 280 2HB ALA 40 HB1 ALA 40 -5.200 -0.157 -1.898 281 3HB ALA 40 HB3 ALA 40 -6.943 -0.254 -2.151 282 H VAL 41 HN VAL 41 -3.589 0.154 -3.767 283 HA VAL 41 HA VAL 41 -4.361 2.707 -4.696 284 HB VAL 41 HB VAL 41 -1.758 1.198 -5.046 285 1HG1 VAL 41 HG13 VAL 41 -2.434 4.119 -5.494 286 2HG1 VAL 41 HG12 VAL 41 -0.794 3.474 -5.432 287 3HG1 VAL 41 HG11 VAL 41 -1.895 2.962 -6.711 288 1HG2 VAL 41 HG21 VAL 41 -2.980 2.184 -2.756 289 2HG2 VAL 41 HG23 VAL 41 -1.257 1.852 -2.936 290 3HG2 VAL 41 HG22 VAL 41 -1.875 3.482 -3.211 291 H VAL 42 HN VAL 42 -3.458 -0.204 -6.488 292 HA VAL 42 HA VAL 42 -3.632 1.176 -9.052 293 HB VAL 42 HB VAL 42 -1.927 -0.522 -8.749 294 1HG1 VAL 42 HG13 VAL 42 -4.197 -2.019 -7.606 295 2HG1 VAL 42 HG12 VAL 42 -3.119 -2.969 -8.628 296 3HG1 VAL 42 HG11 VAL 42 -2.478 -2.113 -7.226 297 1HG2 VAL 42 HG23 VAL 42 -3.642 -0.377 -10.853 298 2HG2 VAL 42 HG22 VAL 42 -2.208 -1.405 -10.816 299 3HG2 VAL 42 HG21 VAL 42 -3.789 -2.078 -10.415 300 H GLU 43 HN GLU 43 -5.686 -0.786 -7.001 301 HA GLU 43 HA GLU 43 -7.594 -1.233 -9.222 302 1HB GLU 43 HB2 GLU 43 -6.986 -2.799 -7.065 303 2HB GLU 43 HB1 GLU 43 -8.400 -1.946 -6.470 304 1HG GLU 43 HG2 GLU 43 -9.036 -2.645 -9.112 305 2HG GLU 43 HG1 GLU 43 -8.256 -4.073 -8.428 306 H SER 44 HN SER 44 -6.832 1.374 -7.555 307 HA SER 44 HA SER 44 -9.680 2.257 -7.324 308 1HB SER 44 HB2 SER 44 -9.180 3.476 -5.306 309 2HB SER 44 HB1 SER 44 -8.589 1.833 -5.075 310 HG SER 44 HG SER 44 -6.536 2.774 -5.967 311 H ASN 45 HN ASN 45 -7.097 2.607 -9.158 312 HA ASN 45 HA ASN 45 -6.554 4.319 -10.694 313 1HB ASN 45 HB2 ASN 45 -9.057 5.087 -9.804 314 2HB ASN 45 HB1 ASN 45 -8.056 6.474 -9.380 315 1HD2 ASN 45 HD22 ASN 45 -9.128 6.006 -13.192 316 2HD2 ASN 45 HD21 ASN 45 -9.876 5.211 -11.893 317 H GLY 46 HN GLY 46 -5.954 4.206 -7.442 318 1HA GLY 46 HA2 GLY 46 -3.953 4.995 -6.396 319 2HA GLY 46 HA1 GLY 46 -3.750 6.154 -7.710 320 H THR 47 HN THR 47 -6.928 6.096 -6.535 321 HA THR 47 HA THR 47 -6.598 8.767 -5.374 322 HB THR 47 HB THR 47 -8.578 8.344 -6.711 323 HG1 THR 47 HG1 THR 47 -8.705 9.584 -4.682 324 1HG2 THR 47 HG22 THR 47 -8.465 5.807 -5.499 325 2HG2 THR 47 HG21 THR 47 -9.974 6.531 -4.942 326 3HG2 THR 47 HG23 THR 47 -9.656 6.372 -6.670 327 H LEU 48 HN LEU 48 -6.134 5.705 -4.194 328 HA LEU 48 HA LEU 48 -7.332 6.059 -1.555 329 1HB LEU 48 HB2 LEU 48 -7.213 3.802 -2.049 330 2HB LEU 48 HB1 LEU 48 -5.725 3.981 -2.973 331 HG LEU 48 HG LEU 48 -4.432 4.224 -0.912 332 1HD1 LEU 48 HD13 LEU 48 -7.107 4.646 0.189 333 2HD1 LEU 48 HD12 LEU 48 -6.149 3.511 1.140 334 3HD1 LEU 48 HD11 LEU 48 -5.541 5.136 0.831 335 1HD2 LEU 48 HD21 LEU 48 -5.704 1.904 -1.785 336 2HD2 LEU 48 HD23 LEU 48 -4.347 1.976 -0.662 337 3HD2 LEU 48 HD22 LEU 48 -5.999 1.912 -0.047 338 H THR 49 HN THR 49 -4.018 5.689 -2.667 339 HA THR 49 HA THR 49 -1.988 6.432 -1.865 340 HB THR 49 HB THR 49 -2.021 8.802 -1.055 341 HG1 THR 49 HG1 THR 49 -4.377 9.567 -1.739 342 1HG2 THR 49 HG21 THR 49 -3.469 8.153 -3.623 343 2HG2 THR 49 HG23 THR 49 -2.799 9.738 -3.235 344 3HG2 THR 49 HG22 THR 49 -1.729 8.347 -3.414 345 H LEU 50 HN LEU 50 -0.927 7.308 0.251 346 HA LEU 50 HA LEU 50 -2.254 5.940 2.509 347 1HB LEU 50 HB2 LEU 50 -0.326 4.734 2.193 348 2HB LEU 50 HB1 LEU 50 0.479 6.057 1.368 349 HG LEU 50 HG LEU 50 0.212 6.845 4.079 350 1HD1 LEU 50 HD13 LEU 50 0.646 3.961 3.623 351 2HD1 LEU 50 HD12 LEU 50 1.730 4.743 4.773 352 3HD1 LEU 50 HD11 LEU 50 -0.015 4.789 5.032 353 1HD2 LEU 50 HD21 LEU 50 2.093 6.884 2.082 354 2HD2 LEU 50 HD23 LEU 50 2.413 7.331 3.758 355 3HD2 LEU 50 HD22 LEU 50 2.775 5.699 3.197 356 H SER 51 HN SER 51 -1.844 6.869 4.654 357 HA SER 51 HA SER 51 -1.627 9.839 4.521 358 1HB SER 51 HB2 SER 51 -3.583 8.129 5.750 359 2HB SER 51 HB1 SER 51 -2.706 8.921 6.999 360 HG SER 51 HG SER 51 -4.417 9.951 5.124 361 H HIS 52 HN HIS 52 -0.392 6.887 5.827 362 HA HIS 52 HA HIS 52 2.030 8.104 6.751 363 1HB HIS 52 HB2 HIS 52 1.742 7.819 9.175 364 2HB HIS 52 HB1 HIS 52 0.537 8.944 8.549 365 HD1 HIS 52 HD1 HIS 52 0.629 6.416 10.906 366 HD2 HIS 52 HD2 HIS 52 -1.833 6.994 7.586 367 HE1 HIS 52 HE1 HIS 52 -1.461 5.044 11.310 368 H PHE 53 HN PHE 53 3.559 6.486 7.299 369 HA PHE 53 HA PHE 53 2.881 3.806 6.415 370 1HB PHE 53 HB2 PHE 53 5.382 4.927 7.713 371 2HB PHE 53 HB1 PHE 53 5.239 3.296 7.060 372 HD1 PHE 53 HD1 PHE 53 4.994 2.912 4.647 373 HD2 PHE 53 HD2 PHE 53 5.464 6.869 6.250 374 HE1 PHE 53 HE1 PHE 53 5.495 3.772 2.376 375 HE2 PHE 53 HE2 PHE 53 5.965 7.731 3.978 376 HZ PHE 53 HZ PHE 53 5.980 6.181 2.041 377 H GLY 54 HN GLY 54 1.797 2.421 7.714 378 1HA GLY 54 HA2 GLY 54 2.425 1.151 9.939 379 2HA GLY 54 HA1 GLY 54 2.000 2.711 10.634 380 H LYS 55 HN LYS 55 0.424 1.007 11.584 381 HA LYS 55 HA LYS 55 -1.873 0.396 9.887 382 1HB LYS 55 HB2 LYS 55 -2.554 0.031 12.639 383 2HB LYS 55 HB1 LYS 55 -2.281 -1.194 11.413 384 1HG LYS 55 HG2 LYS 55 -0.804 -1.629 13.247 385 2HG LYS 55 HG1 LYS 55 0.188 -1.085 11.929 386 1HD LYS 55 HD2 LYS 55 1.034 0.354 13.504 387 2HD LYS 55 HD1 LYS 55 -0.439 1.279 13.213 388 1HE LYS 55 HE2 LYS 55 -1.479 -0.365 14.985 389 2HE LYS 55 HE1 LYS 55 0.202 -0.594 15.469 390 1HZ LYS 55 HZ3 LYS 55 -0.382 2.155 15.069 391 2HZ LYS 55 HZ2 LYS 55 -1.459 1.474 16.194 392 3HZ LYS 55 HZ1 LYS 55 0.218 1.376 16.451 393 H CYS 56 HN CYS 56 -3.164 2.067 9.367 394 HA CYS 56 HA CYS 56 -3.384 4.547 10.641 395 1HB CYS 56 HB2 CYS 56 -4.642 3.257 8.499 396 2HB CYS 56 HB1 CYS 56 -5.959 3.672 9.598 No H/Q in entry = 396 Start of MODEL 16 Raw file had 401 H/Q atoms Start of MODEL 16 1 1H LEU 1 HT3 LEU 1 9.474 18.442 -1.057 2 2H LEU 1 HT2 LEU 1 8.963 18.395 -2.677 3 3H LEU 1 HT1 LEU 1 8.800 19.824 -1.772 4 HA LEU 1 HA LEU 1 6.703 19.154 -1.457 5 1HB LEU 1 HB2 LEU 1 6.192 16.603 -1.570 6 2HB LEU 1 HB1 LEU 1 6.614 17.437 -3.066 7 HG LEU 1 HG LEU 1 9.045 16.614 -1.817 8 1HD1 LEU 1 HD13 LEU 1 6.810 14.621 -1.733 9 2HD1 LEU 1 HD12 LEU 1 8.423 14.056 -2.168 10 3HD1 LEU 1 HD11 LEU 1 8.154 14.842 -0.612 11 1HD2 LEU 1 HD23 LEU 1 7.663 16.488 -4.352 12 2HD2 LEU 1 HD22 LEU 1 9.397 16.425 -4.035 13 3HD2 LEU 1 HD21 LEU 1 8.443 14.942 -4.018 14 H ALA 2 HN ALA 2 5.469 17.782 0.259 15 HA ALA 2 HA ALA 2 7.242 17.064 2.539 16 1HB ALA 2 HB1 ALA 2 5.956 19.500 2.443 17 2HB ALA 2 HB3 ALA 2 4.800 18.503 3.327 18 3HB ALA 2 HB2 ALA 2 6.450 18.680 3.924 19 H ALA 3 HN ALA 3 6.189 15.096 1.123 20 HA ALA 3 HA ALA 3 4.079 14.022 2.896 21 1HB ALA 3 HB1 ALA 3 3.239 15.172 0.601 22 2HB ALA 3 HB3 ALA 3 3.628 13.564 -0.011 23 3HB ALA 3 HB2 ALA 3 2.455 13.752 1.293 24 H VAL 4 HN VAL 4 3.748 11.595 2.308 25 HA VAL 4 HA VAL 4 6.137 10.429 0.996 26 HB VAL 4 HB VAL 4 6.309 8.844 3.033 27 1HG1 VAL 4 HG11 VAL 4 7.781 10.920 2.298 28 2HG1 VAL 4 HG13 VAL 4 7.096 11.646 3.751 29 3HG1 VAL 4 HG12 VAL 4 8.036 10.157 3.868 30 1HG2 VAL 4 HG22 VAL 4 4.818 11.197 4.237 31 2HG2 VAL 4 HG21 VAL 4 4.229 9.538 4.132 32 3HG2 VAL 4 HG23 VAL 4 5.605 9.921 5.166 33 H SER 5 HN SER 5 4.914 9.411 -0.580 34 HA SER 5 HA SER 5 2.761 7.567 0.366 35 1HB SER 5 HB2 SER 5 1.903 9.137 -1.257 36 2HB SER 5 HB1 SER 5 3.266 8.851 -2.334 37 HG SER 5 HG SER 5 1.370 7.681 -2.932 38 H VAL 6 HN VAL 6 2.638 5.536 -1.152 39 HA VAL 6 HA VAL 6 5.414 4.480 -1.351 40 HB VAL 6 HB VAL 6 3.521 3.345 0.015 41 1HG1 VAL 6 HG11 VAL 6 2.186 3.482 -2.384 42 2HG1 VAL 6 HG13 VAL 6 2.777 1.820 -2.377 43 3HG1 VAL 6 HG12 VAL 6 1.766 2.401 -1.056 44 1HG2 VAL 6 HG21 VAL 6 5.815 2.411 -1.063 45 2HG2 VAL 6 HG23 VAL 6 4.725 1.404 -0.110 46 3HG2 VAL 6 HG22 VAL 6 4.655 1.357 -1.871 47 H ASP 7 HN ASP 7 5.296 2.546 -3.177 48 HA ASP 7 HA ASP 7 4.275 3.873 -5.658 49 1HB ASP 7 HB2 ASP 7 6.801 3.894 -5.367 50 2HB ASP 7 HB1 ASP 7 6.749 2.134 -5.484 51 H CYS 8 HN CYS 8 3.056 2.571 -6.998 52 HA CYS 8 HA CYS 8 3.201 -0.367 -6.692 53 1HB CYS 8 HB2 CYS 8 0.531 1.027 -6.448 54 2HB CYS 8 HB1 CYS 8 0.910 -0.664 -6.122 55 H SER 9 HN SER 9 4.077 0.819 -8.923 56 HA SER 9 HA SER 9 1.847 1.074 -10.846 57 1HB SER 9 HB2 SER 9 3.593 2.678 -11.166 58 2HB SER 9 HB1 SER 9 4.842 1.440 -11.074 59 HG SER 9 HG SER 9 4.562 1.736 -13.208 60 H GLU 10 HN GLU 10 2.874 -1.520 -9.475 61 HA GLU 10 HA GLU 10 3.069 -3.090 -12.017 62 1HB GLU 10 HB2 GLU 10 4.431 -3.747 -9.387 63 2HB GLU 10 HB1 GLU 10 4.567 -4.658 -10.891 64 1HG GLU 10 HG2 GLU 10 6.496 -3.343 -10.958 65 2HG GLU 10 HG1 GLU 10 5.361 -2.364 -11.889 66 H TYR 11 HN TYR 11 1.233 -2.439 -9.314 67 HA TYR 11 HA TYR 11 0.303 -5.145 -8.830 68 1HB TYR 11 HB2 TYR 11 -0.554 -2.433 -7.788 69 2HB TYR 11 HB1 TYR 11 -1.190 -3.964 -7.195 70 HD1 TYR 11 HD2 TYR 11 1.847 -1.878 -7.497 71 HD2 TYR 11 HD1 TYR 11 0.146 -5.432 -5.795 72 HE1 TYR 11 HE2 TYR 11 3.833 -2.131 -6.037 73 HE2 TYR 11 HE1 TYR 11 2.133 -5.687 -4.334 74 HH TYR 11 HH TYR 11 4.997 -4.047 -4.838 75 HA PRO 12 HA PRO 12 -1.895 -5.514 -7.768 76 1HB PRO 12 HB2 PRO 12 -3.316 -7.738 -8.551 77 2HB PRO 12 HB1 PRO 12 -4.073 -6.223 -8.028 78 1HG PRO 12 HG2 PRO 12 -3.720 -7.290 -10.810 79 2HG PRO 12 HG1 PRO 12 -5.026 -6.290 -10.148 80 1HD PRO 12 HD2 PRO 12 -2.930 -5.298 -11.699 81 2HD PRO 12 HD1 PRO 12 -3.925 -4.342 -10.626 82 H LYS 13 HN LYS 13 -0.374 -6.907 -7.036 83 HA LYS 13 HA LYS 13 1.382 -8.253 -8.973 84 1HB LYS 13 HB2 LYS 13 1.695 -7.101 -6.426 85 2HB LYS 13 HB1 LYS 13 1.921 -8.831 -6.178 86 1HG LYS 13 HG2 LYS 13 3.705 -8.933 -7.741 87 2HG LYS 13 HG1 LYS 13 3.303 -7.357 -8.422 88 1HD LYS 13 HD2 LYS 13 3.701 -6.764 -5.757 89 2HD LYS 13 HD1 LYS 13 4.911 -8.013 -6.052 90 1HE LYS 13 HE2 LYS 13 4.979 -6.312 -8.307 91 2HE LYS 13 HE1 LYS 13 4.921 -5.254 -6.898 92 1HZ LYS 13 HZ2 LYS 13 6.667 -7.211 -6.177 93 2HZ LYS 13 HZ1 LYS 13 7.036 -6.951 -7.815 94 3HZ LYS 13 HZ3 LYS 13 7.087 -5.657 -6.720 95 HA PRO 14 HA PRO 14 -0.580 -12.178 -8.445 96 1HB PRO 14 HB2 PRO 14 1.453 -13.728 -9.450 97 2HB PRO 14 HB1 PRO 14 0.366 -12.761 -10.461 98 1HG PRO 14 HG2 PRO 14 3.207 -12.232 -9.717 99 2HG PRO 14 HG1 PRO 14 2.313 -11.725 -11.159 100 1HD PRO 14 HD2 PRO 14 2.915 -10.089 -8.961 101 2HD PRO 14 HD1 PRO 14 1.709 -9.740 -10.187 102 H ALA 15 HN ALA 15 1.524 -11.015 -6.366 103 HA ALA 15 HA ALA 15 1.353 -13.191 -4.512 104 1HB ALA 15 HB3 ALA 15 3.145 -14.007 -6.152 105 2HB ALA 15 HB2 ALA 15 4.159 -12.705 -5.529 106 3HB ALA 15 HB1 ALA 15 3.601 -13.984 -4.448 107 H CYS 16 HN CYS 16 1.230 -12.096 -2.613 108 HA CYS 16 HA CYS 16 2.486 -9.424 -2.412 109 1HB CYS 16 HB2 CYS 16 0.627 -10.919 -0.533 110 2HB CYS 16 HB1 CYS 16 1.210 -9.276 -0.275 111 H THR 17 HN THR 17 4.276 -9.015 -1.150 112 HA THR 17 HA THR 17 5.975 -11.125 -0.305 113 HB THR 17 HB THR 17 6.999 -9.233 1.173 114 HG1 THR 17 HG1 THR 17 6.001 -7.397 1.122 115 1HG2 THR 17 HG23 THR 17 7.213 -9.925 -1.527 116 2HG2 THR 17 HG22 THR 17 7.072 -8.167 -1.529 117 3HG2 THR 17 HG21 THR 17 8.353 -8.948 -0.601 118 H LEU 18 HN LEU 18 6.738 -10.897 2.254 119 HA LEU 18 HA LEU 18 4.231 -11.495 3.765 120 1HB LEU 18 HB2 LEU 18 5.724 -12.865 5.252 121 2HB LEU 18 HB1 LEU 18 5.668 -13.449 3.588 122 HG LEU 18 HG LEU 18 7.734 -11.482 3.763 123 1HD1 LEU 18 HD13 LEU 18 7.546 -12.209 6.246 124 2HD1 LEU 18 HD12 LEU 18 8.206 -13.749 5.697 125 3HD1 LEU 18 HD11 LEU 18 9.140 -12.265 5.493 126 1HD2 LEU 18 HD21 LEU 18 7.487 -13.475 2.217 127 2HD2 LEU 18 HD23 LEU 18 9.092 -13.290 2.922 128 3HD2 LEU 18 HD22 LEU 18 7.979 -14.497 3.566 129 H GLU 19 HN GLU 19 7.069 -9.503 3.642 130 HA GLU 19 HA GLU 19 7.492 -8.700 6.263 131 1HB GLU 19 HB2 GLU 19 7.262 -6.924 3.812 132 2HB GLU 19 HB1 GLU 19 7.978 -6.425 5.345 133 1HG GLU 19 HG2 GLU 19 9.920 -7.450 4.852 134 2HG GLU 19 HG1 GLU 19 9.089 -8.957 4.470 135 H TYR 20 HN TYR 20 6.205 -7.796 7.830 136 HA TYR 20 HA TYR 20 3.439 -7.104 7.077 137 1HB TYR 20 HB2 TYR 20 3.917 -8.509 9.094 138 2HB TYR 20 HB1 TYR 20 4.703 -7.110 9.830 139 HD1 TYR 20 HD2 TYR 20 1.655 -7.221 7.668 140 HD2 TYR 20 HD1 TYR 20 3.250 -6.481 11.588 141 HE1 TYR 20 HE2 TYR 20 -0.547 -6.351 8.398 142 HE2 TYR 20 HE1 TYR 20 1.044 -5.613 12.320 143 HH TYR 20 HH TYR 20 -1.007 -5.026 11.673 144 H ARG 21 HN ARG 21 3.726 -5.118 5.993 145 HA ARG 21 HA ARG 21 4.563 -2.855 7.765 146 1HB ARG 21 HB2 ARG 21 4.577 -2.600 4.773 147 2HB ARG 21 HB1 ARG 21 5.569 -1.765 5.966 148 1HG ARG 21 HG2 ARG 21 6.102 -4.588 6.135 149 2HG ARG 21 HG1 ARG 21 6.248 -4.077 4.455 150 1HD ARG 21 HD2 ARG 21 7.752 -3.073 6.865 151 2HD ARG 21 HD1 ARG 21 8.395 -3.690 5.343 152 HE ARG 21 HE ARG 21 7.024 -1.450 4.544 153 1HH1 ARG 21 HH21 ARG 21 7.538 -0.591 7.447 154 2HH1 ARG 21 HH22 ARG 21 8.997 0.323 7.261 155 1HH2 ARG 21 HH11 ARG 21 9.688 -0.927 4.100 156 2HH2 ARG 21 HH12 ARG 21 10.217 0.130 5.366 157 HA PRO 22 HA PRO 22 0.104 -2.470 6.965 158 1HB PRO 22 HB2 PRO 22 -0.347 -1.006 9.273 159 2HB PRO 22 HB1 PRO 22 -0.362 -2.787 9.188 160 1HG PRO 22 HG2 PRO 22 1.769 -0.959 10.241 161 2HG PRO 22 HG1 PRO 22 1.340 -2.599 10.759 162 1HD PRO 22 HD2 PRO 22 3.534 -1.988 9.149 163 2HD PRO 22 HD1 PRO 22 2.758 -3.586 9.225 164 H LEU 23 HN LEU 23 -0.028 -1.029 5.281 165 HA LEU 23 HA LEU 23 0.921 1.760 5.745 166 1HB LEU 23 HB2 LEU 23 -0.105 0.579 3.156 167 2HB LEU 23 HB1 LEU 23 0.917 2.000 3.371 168 HG LEU 23 HG LEU 23 2.087 -0.380 4.588 169 1HD1 LEU 23 HD12 LEU 23 0.848 -1.442 2.697 170 2HD1 LEU 23 HD11 LEU 23 1.702 -0.373 1.585 171 3HD1 LEU 23 HD13 LEU 23 2.598 -1.563 2.527 172 1HD2 LEU 23 HD23 LEU 23 2.824 1.954 2.948 173 2HD2 LEU 23 HD22 LEU 23 3.710 1.175 4.260 174 3HD2 LEU 23 HD21 LEU 23 3.782 0.509 2.627 175 H CYS 24 HN CYS 24 -0.575 3.431 5.940 176 HA CYS 24 HA CYS 24 -3.416 2.563 5.818 177 1HB CYS 24 HB2 CYS 24 -1.968 4.712 7.336 178 2HB CYS 24 HB1 CYS 24 -3.712 4.786 7.130 179 H GLY 25 HN GLY 25 -4.627 3.182 4.210 180 1HA GLY 25 HA2 GLY 25 -4.014 4.592 1.919 181 2HA GLY 25 HA1 GLY 25 -5.570 4.495 2.589 182 H SER 26 HN SER 26 -5.225 6.827 1.368 183 HA SER 26 HA SER 26 -4.213 8.829 3.284 184 1HB SER 26 HB2 SER 26 -4.259 9.084 0.722 185 2HB SER 26 HB1 SER 26 -5.996 9.330 0.878 186 HG SER 26 HG SER 26 -5.135 11.330 1.018 187 H ASP 27 HN ASP 27 -6.853 6.850 3.235 188 HA ASP 27 HA ASP 27 -8.618 8.864 4.558 189 1HB ASP 27 HB2 ASP 27 -10.506 7.492 3.885 190 2HB ASP 27 HB1 ASP 27 -9.516 7.804 2.458 191 H ASN 28 HN ASN 28 -6.495 6.453 5.244 192 HA ASN 28 HA ASN 28 -6.063 5.554 7.403 193 1HB ASN 28 HB2 ASN 28 -8.999 5.810 8.057 194 2HB ASN 28 HB1 ASN 28 -7.639 5.651 9.170 195 1HD2 ASN 28 HD22 ASN 28 -6.671 9.142 7.821 196 2HD2 ASN 28 HD21 ASN 28 -6.065 7.619 7.378 197 H LYS 29 HN LYS 29 -6.663 4.083 5.005 198 HA LYS 29 HA LYS 29 -8.265 1.778 6.026 199 1HB LYS 29 HB2 LYS 29 -8.192 2.950 3.523 200 2HB LYS 29 HB1 LYS 29 -7.125 1.560 3.322 201 1HG LYS 29 HG2 LYS 29 -9.724 1.153 4.746 202 2HG LYS 29 HG1 LYS 29 -9.752 1.320 2.993 203 1HD LYS 29 HD2 LYS 29 -9.400 -0.948 3.103 204 2HD LYS 29 HD1 LYS 29 -7.719 -0.422 3.198 205 1HE LYS 29 HE2 LYS 29 -7.608 -1.560 5.147 206 2HE LYS 29 HE1 LYS 29 -8.602 -0.274 5.834 207 1HZ LYS 29 HZ1 LYS 29 -10.124 -2.211 4.364 208 2HZ LYS 29 HZ3 LYS 29 -9.290 -2.896 5.672 209 3HZ LYS 29 HZ2 LYS 29 -10.365 -1.606 5.933 210 H THR 30 HN THR 30 -7.013 0.319 7.152 211 HA THR 30 HA THR 30 -4.129 0.224 6.719 212 HB THR 30 HB THR 30 -5.870 -1.555 8.440 213 HG1 THR 30 HG1 THR 30 -5.872 0.065 9.744 214 1HG2 THR 30 HG22 THR 30 -3.034 -1.539 7.756 215 2HG2 THR 30 HG21 THR 30 -3.291 -1.373 9.493 216 3HG2 THR 30 HG23 THR 30 -3.965 -2.755 8.630 217 H TYR 31 HN TYR 31 -3.053 -1.083 5.401 218 HA TYR 31 HA TYR 31 -4.390 -3.565 4.406 219 1HB TYR 31 HB2 TYR 31 -2.803 -1.474 2.974 220 2HB TYR 31 HB1 TYR 31 -2.599 -3.149 2.466 221 HD1 TYR 31 HD2 TYR 31 -4.838 -4.520 2.181 222 HD2 TYR 31 HD1 TYR 31 -4.617 -0.237 2.065 223 HE1 TYR 31 HE2 TYR 31 -6.986 -4.444 0.955 224 HE2 TYR 31 HE1 TYR 31 -6.765 -0.159 0.841 225 HH TYR 31 HH TYR 31 -8.087 -2.693 -0.707 226 H GLY 32 HN GLY 32 -3.273 -5.405 4.847 227 1HA GLY 32 HA2 GLY 32 -1.451 -5.640 6.818 228 2HA GLY 32 HA1 GLY 32 -1.456 -6.788 5.501 229 H ASN 33 HN ASN 33 -0.349 -5.459 3.395 230 HA ASN 33 HA ASN 33 2.066 -4.103 4.433 231 1HB ASN 33 HB2 ASN 33 3.593 -5.602 3.217 232 2HB ASN 33 HB1 ASN 33 2.681 -6.453 4.434 233 1HD2 ASN 33 HD22 ASN 33 2.462 -8.581 1.447 234 2HD2 ASN 33 HD21 ASN 33 3.639 -8.119 2.576 235 H LYS 34 HN LYS 34 3.566 -4.189 2.099 236 HA LYS 34 HA LYS 34 2.459 -2.013 0.667 237 1HB LYS 34 HB2 LYS 34 4.473 -2.067 -0.519 238 2HB LYS 34 HB1 LYS 34 4.907 -2.766 1.025 239 1HG LYS 34 HG2 LYS 34 4.466 -5.046 -0.003 240 2HG LYS 34 HG1 LYS 34 4.349 -4.229 -1.564 241 1HD LYS 34 HD2 LYS 34 6.731 -3.602 0.115 242 2HD LYS 34 HD1 LYS 34 6.677 -5.195 -0.643 243 1HE LYS 34 HE2 LYS 34 7.679 -3.949 -2.332 244 2HE LYS 34 HE1 LYS 34 5.979 -3.809 -2.783 245 1HZ LYS 34 HZ3 LYS 34 6.415 -1.798 -0.967 246 2HZ LYS 34 HZ2 LYS 34 7.795 -1.783 -1.958 247 3HZ LYS 34 HZ1 LYS 34 6.250 -1.627 -2.647 248 H CYS 35 HN CYS 35 2.346 -5.494 0.033 249 HA CYS 35 HA CYS 35 1.437 -5.099 -2.711 250 1HB CYS 35 HB2 CYS 35 2.606 -7.159 -2.173 251 2HB CYS 35 HB1 CYS 35 1.430 -7.540 -0.916 252 H ASN 36 HN ASN 36 -0.069 -5.646 0.437 253 HA ASN 36 HA ASN 36 -2.739 -5.964 -0.687 254 1HB ASN 36 HB2 ASN 36 -1.579 -5.703 2.060 255 2HB ASN 36 HB1 ASN 36 -3.301 -5.426 1.839 256 1HD2 ASN 36 HD22 ASN 36 -1.801 -9.194 1.560 257 2HD2 ASN 36 HD21 ASN 36 -0.782 -7.853 1.768 258 H PHE 37 HN PHE 37 -0.694 -3.346 0.328 259 HA PHE 37 HA PHE 37 -2.885 -1.368 0.414 260 1HB PHE 37 HB2 PHE 37 -0.773 -1.274 1.803 261 2HB PHE 37 HB1 PHE 37 0.099 -0.804 0.443 262 HD1 PHE 37 HD1 PHE 37 -2.899 0.270 2.372 263 HD2 PHE 37 HD2 PHE 37 0.203 1.250 -0.384 264 HE1 PHE 37 HE1 PHE 37 -3.653 2.630 2.386 265 HE2 PHE 37 HE2 PHE 37 -0.510 3.614 -0.380 266 HZ PHE 37 HZ PHE 37 -2.441 4.319 1.019 267 H CYS 38 HN CYS 38 -0.381 -2.501 -1.582 268 HA CYS 38 HA CYS 38 -0.464 -0.318 -3.489 269 1HB CYS 38 HB2 CYS 38 0.811 -3.028 -3.447 270 2HB CYS 38 HB1 CYS 38 0.652 -2.184 -4.979 271 H ASN 39 HN ASN 39 -1.817 -3.648 -3.578 272 HA ASN 39 HA ASN 39 -3.043 -3.421 -6.115 273 1HB ASN 39 HB2 ASN 39 -4.184 -4.768 -3.635 274 2HB ASN 39 HB1 ASN 39 -4.695 -5.070 -5.295 275 1HD2 ASN 39 HD22 ASN 39 -2.013 -7.536 -4.133 276 2HD2 ASN 39 HD21 ASN 39 -3.413 -6.981 -3.352 277 H ALA 40 HN ALA 40 -4.473 -2.691 -2.920 278 HA ALA 40 HA ALA 40 -6.882 -1.535 -3.781 279 1HB ALA 40 HB1 ALA 40 -6.022 -1.977 -1.382 280 2HB ALA 40 HB3 ALA 40 -5.264 -0.389 -1.500 281 3HB ALA 40 HB2 ALA 40 -7.016 -0.541 -1.632 282 H VAL 41 HN VAL 41 -3.628 -0.212 -3.825 283 HA VAL 41 HA VAL 41 -4.452 2.535 -4.321 284 HB VAL 41 HB VAL 41 -1.829 1.055 -4.609 285 1HG1 VAL 41 HG11 VAL 41 -1.939 2.838 -6.315 286 2HG1 VAL 41 HG13 VAL 41 -2.386 4.005 -5.071 287 3HG1 VAL 41 HG12 VAL 41 -0.790 3.254 -5.044 288 1HG2 VAL 41 HG22 VAL 41 -3.188 2.188 -2.425 289 2HG2 VAL 41 HG21 VAL 41 -1.498 1.685 -2.469 290 3HG2 VAL 41 HG23 VAL 41 -1.931 3.355 -2.835 291 H VAL 42 HN VAL 42 -3.451 -0.187 -6.370 292 HA VAL 42 HA VAL 42 -3.590 1.457 -8.779 293 HB VAL 42 HB VAL 42 -1.856 -0.154 -8.793 294 1HG1 VAL 42 HG12 VAL 42 -3.944 -1.968 -7.644 295 2HG1 VAL 42 HG11 VAL 42 -2.579 -2.662 -8.518 296 3HG1 VAL 42 HG13 VAL 42 -2.298 -1.668 -7.090 297 1HG2 VAL 42 HG22 VAL 42 -3.554 -0.073 -10.799 298 2HG2 VAL 42 HG21 VAL 42 -2.290 -1.301 -10.759 299 3HG2 VAL 42 HG23 VAL 42 -3.933 -1.714 -10.274 300 H GLU 43 HN GLU 43 -5.840 -0.279 -6.916 301 HA GLU 43 HA GLU 43 -7.561 -0.962 -9.201 302 1HB GLU 43 HB2 GLU 43 -9.051 -1.722 -7.271 303 2HB GLU 43 HB1 GLU 43 -7.582 -2.622 -7.460 304 1HG GLU 43 HG2 GLU 43 -6.920 -2.015 -5.434 305 2HG GLU 43 HG1 GLU 43 -7.206 -0.311 -5.787 306 H SER 44 HN SER 44 -7.000 1.533 -6.904 307 HA SER 44 HA SER 44 -9.701 2.709 -7.388 308 1HB SER 44 HB2 SER 44 -9.216 4.131 -5.445 309 2HB SER 44 HB1 SER 44 -8.976 2.437 -5.029 310 HG SER 44 HG SER 44 -7.273 4.104 -4.492 311 H ASN 45 HN ASN 45 -7.261 2.756 -9.235 312 HA ASN 45 HA ASN 45 -6.329 4.310 -10.723 313 1HB ASN 45 HB2 ASN 45 -8.636 5.860 -9.566 314 2HB ASN 45 HB1 ASN 45 -7.477 6.663 -10.623 315 1HD2 ASN 45 HD22 ASN 45 -10.193 5.225 -12.760 316 2HD2 ASN 45 HD21 ASN 45 -10.147 6.358 -11.497 317 H GLY 46 HN GLY 46 -5.734 4.165 -7.647 318 1HA GLY 46 HA2 GLY 46 -3.925 5.018 -6.413 319 2HA GLY 46 HA1 GLY 46 -3.578 6.129 -7.729 320 H THR 47 HN THR 47 -6.811 6.058 -6.521 321 HA THR 47 HA THR 47 -6.522 8.813 -5.517 322 HB THR 47 HB THR 47 -8.947 8.772 -5.295 323 HG1 THR 47 HG1 THR 47 -10.078 6.898 -5.465 324 1HG2 THR 47 HG22 THR 47 -7.638 7.771 -7.761 325 2HG2 THR 47 HG21 THR 47 -9.394 7.620 -7.699 326 3HG2 THR 47 HG23 THR 47 -8.637 9.203 -7.517 327 H LEU 48 HN LEU 48 -6.194 5.704 -4.308 328 HA LEU 48 HA LEU 48 -7.184 6.168 -1.605 329 1HB LEU 48 HB2 LEU 48 -7.257 3.907 -2.153 330 2HB LEU 48 HB1 LEU 48 -5.789 3.996 -3.117 331 HG LEU 48 HG LEU 48 -4.407 4.030 -1.131 332 1HD1 LEU 48 HD13 LEU 48 -6.964 4.758 0.126 333 2HD1 LEU 48 HD12 LEU 48 -6.014 3.586 1.039 334 3HD1 LEU 48 HD11 LEU 48 -5.317 5.145 0.612 335 1HD2 LEU 48 HD22 LEU 48 -6.636 1.984 -0.930 336 2HD2 LEU 48 HD21 LEU 48 -5.147 1.819 -1.860 337 3HD2 LEU 48 HD23 LEU 48 -5.087 1.862 -0.097 338 H THR 49 HN THR 49 -3.959 5.233 -2.628 339 HA THR 49 HA THR 49 -1.834 5.940 -1.996 340 HB THR 49 HB THR 49 -1.478 8.202 -2.151 341 HG1 THR 49 HG1 THR 49 -2.557 9.655 -0.987 342 1HG2 THR 49 HG22 THR 49 -3.271 7.347 -3.871 343 2HG2 THR 49 HG21 THR 49 -4.351 8.418 -2.978 344 3HG2 THR 49 HG23 THR 49 -2.912 9.071 -3.764 345 H LEU 50 HN LEU 50 -0.589 6.761 -0.047 346 HA LEU 50 HA LEU 50 -2.039 5.971 2.429 347 1HB LEU 50 HB2 LEU 50 -0.142 4.585 1.909 348 2HB LEU 50 HB1 LEU 50 0.869 5.990 1.581 349 HG LEU 50 HG LEU 50 -0.283 6.129 4.233 350 1HD1 LEU 50 HD13 LEU 50 -0.266 3.679 3.966 351 2HD1 LEU 50 HD12 LEU 50 1.446 3.754 3.546 352 3HD1 LEU 50 HD11 LEU 50 0.913 4.215 5.163 353 1HD2 LEU 50 HD22 LEU 50 2.458 6.128 2.971 354 2HD2 LEU 50 HD21 LEU 50 1.616 7.465 3.755 355 3HD2 LEU 50 HD23 LEU 50 2.270 6.144 4.725 356 H SER 51 HN SER 51 -1.774 7.239 4.309 357 HA SER 51 HA SER 51 -0.930 10.044 3.794 358 1HB SER 51 HB2 SER 51 -3.266 8.921 5.101 359 2HB SER 51 HB1 SER 51 -2.322 9.816 6.242 360 HG SER 51 HG SER 51 -3.339 11.445 5.362 361 H HIS 52 HN HIS 52 -0.552 7.182 5.742 362 HA HIS 52 HA HIS 52 1.968 8.219 6.820 363 1HB HIS 52 HB2 HIS 52 1.379 7.888 9.160 364 2HB HIS 52 HB1 HIS 52 0.249 9.031 8.438 365 HD1 HIS 52 HD1 HIS 52 0.181 6.307 10.634 366 HD2 HIS 52 HD2 HIS 52 -2.122 7.266 7.288 367 HE1 HIS 52 HE1 HIS 52 -1.975 5.004 10.847 368 H PHE 53 HN PHE 53 3.405 6.544 7.062 369 HA PHE 53 HA PHE 53 2.591 3.882 6.232 370 1HB PHE 53 HB2 PHE 53 5.188 5.019 7.285 371 2HB PHE 53 HB1 PHE 53 4.994 3.319 6.861 372 HD1 PHE 53 HD2 PHE 53 4.654 6.780 5.505 373 HD2 PHE 53 HD1 PHE 53 5.137 2.605 4.608 374 HE1 PHE 53 HE2 PHE 53 5.035 7.335 3.124 375 HE2 PHE 53 HE1 PHE 53 5.521 3.164 2.222 376 HZ PHE 53 HZ PHE 53 5.468 5.530 1.478 377 H GLY 54 HN GLY 54 1.554 2.534 7.599 378 1HA GLY 54 HA2 GLY 54 2.295 1.233 9.771 379 2HA GLY 54 HA1 GLY 54 1.947 2.784 10.498 380 H LYS 55 HN LYS 55 0.335 1.091 11.522 381 HA LYS 55 HA LYS 55 -2.039 0.577 9.983 382 1HB LYS 55 HB2 LYS 55 -1.457 -1.041 11.652 383 2HB LYS 55 HB1 LYS 55 -1.112 0.218 12.829 384 1HG LYS 55 HG2 LYS 55 -3.197 0.443 13.445 385 2HG LYS 55 HG1 LYS 55 -3.786 0.378 11.795 386 1HD LYS 55 HD2 LYS 55 -4.698 -1.582 12.763 387 2HD LYS 55 HD1 LYS 55 -3.259 -2.161 11.923 388 1HE LYS 55 HE2 LYS 55 -2.084 -1.626 14.233 389 2HE LYS 55 HE1 LYS 55 -3.721 -1.803 14.862 390 1HZ LYS 55 HZ1 LYS 55 -2.754 -3.843 13.007 391 2HZ LYS 55 HZ3 LYS 55 -2.113 -3.852 14.577 392 3HZ LYS 55 HZ2 LYS 55 -3.790 -3.995 14.345 393 H CYS 56 HN CYS 56 -4.040 1.628 10.417 394 HA CYS 56 HA CYS 56 -3.746 4.449 11.067 395 1HB CYS 56 HB2 CYS 56 -6.435 3.270 10.581 396 2HB CYS 56 HB1 CYS 56 -5.731 4.758 9.958 No H/Q in entry = 396 Start of MODEL 17 Raw file had 401 H/Q atoms Start of MODEL 17 1 1H LEU 1 HT2 LEU 1 7.071 17.478 1.173 2 2H LEU 1 HT1 LEU 1 7.748 19.003 0.847 3 3H LEU 1 HT3 LEU 1 8.149 17.672 -0.126 4 HA LEU 1 HA LEU 1 9.852 17.189 1.177 5 1HB LEU 1 HB2 LEU 1 8.786 19.670 2.450 6 2HB LEU 1 HB1 LEU 1 9.996 18.748 3.344 7 HG LEU 1 HG LEU 1 10.935 20.533 1.801 8 1HD1 LEU 1 HD13 LEU 1 11.712 17.764 2.142 9 2HD1 LEU 1 HD12 LEU 1 12.257 18.367 0.577 10 3HD1 LEU 1 HD11 LEU 1 12.732 19.200 2.057 11 1HD2 LEU 1 HD21 LEU 1 9.947 18.570 -0.295 12 2HD2 LEU 1 HD23 LEU 1 9.337 20.205 -0.048 13 3HD2 LEU 1 HD22 LEU 1 10.990 19.956 -0.610 14 H ALA 2 HN ALA 2 7.473 15.680 1.579 15 HA ALA 2 HA ALA 2 7.794 14.971 4.467 16 1HB ALA 2 HB3 ALA 2 5.255 14.951 2.809 17 2HB ALA 2 HB2 ALA 2 5.392 14.263 4.427 18 3HB ALA 2 HB1 ALA 2 5.604 15.997 4.185 19 H ALA 3 HN ALA 3 7.302 13.878 1.153 20 HA ALA 3 HA ALA 3 7.649 11.772 0.179 21 1HB ALA 3 HB1 ALA 3 9.313 11.631 2.685 22 2HB ALA 3 HB3 ALA 3 9.144 10.213 1.650 23 3HB ALA 3 HB2 ALA 3 9.847 11.697 1.006 24 H VAL 4 HN VAL 4 5.390 11.221 0.355 25 HA VAL 4 HA VAL 4 4.890 9.121 2.414 26 HB VAL 4 HB VAL 4 3.728 11.020 3.290 27 1HG1 VAL 4 HG12 VAL 4 3.893 12.298 1.099 28 2HG1 VAL 4 HG11 VAL 4 2.455 11.422 0.573 29 3HG1 VAL 4 HG13 VAL 4 2.372 12.496 1.969 30 1HG2 VAL 4 HG22 VAL 4 2.366 8.733 2.347 31 2HG2 VAL 4 HG21 VAL 4 1.845 9.825 3.630 32 3HG2 VAL 4 HG23 VAL 4 1.321 10.103 1.969 33 H SER 5 HN SER 5 5.363 7.682 0.575 34 HA SER 5 HA SER 5 2.960 6.901 -0.833 35 1HB SER 5 HB2 SER 5 4.203 8.946 -2.101 36 2HB SER 5 HB1 SER 5 5.092 7.587 -2.786 37 HG SER 5 HG SER 5 3.154 8.157 -3.945 38 H VAL 6 HN VAL 6 3.298 4.864 -1.989 39 HA VAL 6 HA VAL 6 5.899 3.585 -1.287 40 HB VAL 6 HB VAL 6 3.168 2.299 -1.477 41 1HG1 VAL 6 HG13 VAL 6 5.821 1.210 -1.605 42 2HG1 VAL 6 HG12 VAL 6 5.085 0.709 -0.083 43 3HG1 VAL 6 HG11 VAL 6 4.284 0.344 -1.612 44 1HG2 VAL 6 HG23 VAL 6 3.964 3.871 0.547 45 2HG2 VAL 6 HG22 VAL 6 3.016 2.410 0.825 46 3HG2 VAL 6 HG21 VAL 6 4.765 2.382 1.046 47 H ASP 7 HN ASP 7 4.537 4.874 -3.770 48 HA ASP 7 HA ASP 7 4.418 4.455 -6.099 49 1HB ASP 7 HB2 ASP 7 6.884 4.720 -5.497 50 2HB ASP 7 HB1 ASP 7 6.987 2.959 -5.554 51 H CYS 8 HN CYS 8 2.739 3.030 -6.548 52 HA CYS 8 HA CYS 8 3.405 0.116 -6.428 53 1HB CYS 8 HB2 CYS 8 0.633 1.338 -6.495 54 2HB CYS 8 HB1 CYS 8 1.053 -0.344 -6.172 55 H SER 9 HN SER 9 4.236 1.747 -8.606 56 HA SER 9 HA SER 9 2.301 1.521 -10.764 57 1HB SER 9 HB2 SER 9 4.322 3.172 -10.533 58 2HB SER 9 HB1 SER 9 5.252 1.847 -11.225 59 HG SER 9 HG SER 9 4.232 3.431 -12.715 60 H GLU 10 HN GLU 10 3.924 -0.795 -9.174 61 HA GLU 10 HA GLU 10 4.181 -2.503 -11.616 62 1HB GLU 10 HB2 GLU 10 5.616 -2.906 -8.977 63 2HB GLU 10 HB1 GLU 10 5.909 -3.758 -10.493 64 1HG GLU 10 HG2 GLU 10 7.520 -2.208 -10.861 65 2HG GLU 10 HG1 GLU 10 6.191 -1.107 -11.223 66 H TYR 11 HN TYR 11 1.780 -1.979 -10.106 67 HA TYR 11 HA TYR 11 1.283 -4.643 -8.875 68 1HB TYR 11 HB2 TYR 11 0.437 -1.842 -8.181 69 2HB TYR 11 HB1 TYR 11 -0.602 -3.178 -7.705 70 HD1 TYR 11 HD1 TYR 11 0.323 -5.016 -6.230 71 HD2 TYR 11 HD2 TYR 11 2.553 -1.462 -7.155 72 HE1 TYR 11 HE1 TYR 11 1.916 -5.525 -4.392 73 HE2 TYR 11 HE2 TYR 11 4.127 -1.971 -5.311 74 HH TYR 11 HH TYR 11 4.297 -4.977 -3.831 75 HA PRO 12 HA PRO 12 -0.783 -4.903 -7.842 76 1HB PRO 12 HB2 PRO 12 -2.841 -6.716 -8.011 77 2HB PRO 12 HB1 PRO 12 -3.092 -4.977 -7.779 78 1HG PRO 12 HG2 PRO 12 -3.651 -6.614 -10.168 79 2HG PRO 12 HG1 PRO 12 -4.203 -4.973 -9.790 80 1HD PRO 12 HD2 PRO 12 -2.011 -5.786 -11.502 81 2HD PRO 12 HD1 PRO 12 -2.640 -4.159 -11.295 82 H LYS 13 HN LYS 13 -1.040 -7.401 -6.974 83 HA LYS 13 HA LYS 13 0.533 -9.165 -8.796 84 1HB LYS 13 HB2 LYS 13 1.158 -9.218 -5.881 85 2HB LYS 13 HB1 LYS 13 2.205 -9.526 -7.264 86 1HG LYS 13 HG2 LYS 13 1.136 -6.773 -6.618 87 2HG LYS 13 HG1 LYS 13 2.672 -7.370 -6.003 88 1HD LYS 13 HD2 LYS 13 2.282 -7.740 -8.906 89 2HD LYS 13 HD1 LYS 13 2.399 -6.060 -8.379 90 1HE LYS 13 HE2 LYS 13 4.631 -6.960 -8.910 91 2HE LYS 13 HE1 LYS 13 4.503 -6.576 -7.193 92 1HZ LYS 13 HZ1 LYS 13 3.857 -9.282 -8.163 93 2HZ LYS 13 HZ3 LYS 13 5.473 -8.837 -7.902 94 3HZ LYS 13 HZ2 LYS 13 4.361 -8.790 -6.617 95 HA PRO 14 HA PRO 14 -2.533 -12.057 -7.424 96 1HB PRO 14 HB2 PRO 14 -1.375 -14.311 -8.488 97 2HB PRO 14 HB1 PRO 14 -2.251 -13.108 -9.450 98 1HG PRO 14 HG2 PRO 14 0.683 -13.585 -9.262 99 2HG PRO 14 HG1 PRO 14 -0.254 -12.873 -10.584 100 1HD PRO 14 HD2 PRO 14 1.306 -11.456 -8.716 101 2HD PRO 14 HD1 PRO 14 0.129 -10.754 -9.802 102 H ALA 15 HN ALA 15 0.187 -11.564 -5.888 103 HA ALA 15 HA ALA 15 -0.340 -13.369 -3.714 104 1HB ALA 15 HB2 ALA 15 1.899 -14.033 -5.627 105 2HB ALA 15 HB1 ALA 15 2.016 -14.469 -3.923 106 3HB ALA 15 HB3 ALA 15 0.708 -15.119 -4.911 107 H CYS 16 HN CYS 16 1.054 -12.769 -1.855 108 HA CYS 16 HA CYS 16 3.030 -10.641 -2.412 109 1HB CYS 16 HB2 CYS 16 0.766 -10.099 -0.487 110 2HB CYS 16 HB1 CYS 16 2.000 -8.979 -1.053 111 H THR 17 HN THR 17 4.752 -11.097 -1.205 112 HA THR 17 HA THR 17 4.423 -12.501 1.385 113 HB THR 17 HB THR 17 7.040 -12.187 1.322 114 HG1 THR 17 HG1 THR 17 7.817 -11.957 -0.742 115 1HG2 THR 17 HG23 THR 17 5.673 -14.322 1.061 116 2HG2 THR 17 HG22 THR 17 5.775 -14.072 -0.683 117 3HG2 THR 17 HG21 THR 17 7.245 -14.322 0.260 118 H LEU 18 HN LEU 18 7.037 -10.341 1.197 119 HA LEU 18 HA LEU 18 7.446 -8.378 2.347 120 1HB LEU 18 HB2 LEU 18 4.719 -8.021 1.186 121 2HB LEU 18 HB1 LEU 18 5.396 -6.778 2.242 122 HG LEU 18 HG LEU 18 7.455 -7.501 0.448 123 1HD1 LEU 18 HD12 LEU 18 4.991 -8.120 -0.730 124 2HD1 LEU 18 HD11 LEU 18 5.410 -6.536 -1.383 125 3HD1 LEU 18 HD13 LEU 18 6.524 -7.890 -1.570 126 1HD2 LEU 18 HD21 LEU 18 5.696 -5.140 0.983 127 2HD2 LEU 18 HD23 LEU 18 7.450 -5.283 1.108 128 3HD2 LEU 18 HD22 LEU 18 6.690 -5.116 -0.474 129 H GLU 19 HN GLU 19 7.735 -9.186 4.319 130 HA GLU 19 HA GLU 19 6.047 -10.280 6.197 131 1HB GLU 19 HB2 GLU 19 7.927 -8.070 7.030 132 2HB GLU 19 HB1 GLU 19 7.526 -9.552 7.897 133 1HG GLU 19 HG2 GLU 19 9.409 -10.420 6.994 134 2HG GLU 19 HG1 GLU 19 8.513 -10.482 5.475 135 H TYR 20 HN TYR 20 5.567 -8.693 8.425 136 HA TYR 20 HA TYR 20 3.248 -7.231 7.472 137 1HB TYR 20 HB2 TYR 20 3.459 -8.550 9.684 138 2HB TYR 20 HB1 TYR 20 4.234 -7.090 10.308 139 HD1 TYR 20 HD2 TYR 20 1.442 -7.496 7.835 140 HD2 TYR 20 HD1 TYR 20 2.652 -6.027 11.691 141 HE1 TYR 20 HE2 TYR 20 -0.773 -6.414 8.113 142 HE2 TYR 20 HE1 TYR 20 0.436 -4.950 11.972 143 HH TYR 20 HH TYR 20 -1.409 -4.175 10.669 144 H ARG 21 HN ARG 21 4.144 -5.590 6.214 145 HA ARG 21 HA ARG 21 5.273 -3.296 7.772 146 1HB ARG 21 HB2 ARG 21 5.655 -3.744 4.796 147 2HB ARG 21 HB1 ARG 21 6.531 -2.628 5.845 148 1HG ARG 21 HG2 ARG 21 6.871 -5.188 6.985 149 2HG ARG 21 HG1 ARG 21 7.124 -5.391 5.251 150 1HD ARG 21 HD2 ARG 21 8.386 -2.957 6.200 151 2HD ARG 21 HD1 ARG 21 8.964 -4.357 7.102 152 HE ARG 21 HE ARG 21 9.798 -5.296 5.028 153 1HH1 ARG 21 HH21 ARG 21 7.635 -2.840 4.200 154 2HH1 ARG 21 HH22 ARG 21 8.580 -2.222 2.886 155 1HH2 ARG 21 HH11 ARG 21 11.317 -4.239 3.554 156 2HH2 ARG 21 HH12 ARG 21 10.661 -3.016 2.518 157 HA PRO 22 HA PRO 22 0.975 -2.611 6.223 158 1HB PRO 22 HB2 PRO 22 0.206 -1.258 8.501 159 2HB PRO 22 HB1 PRO 22 0.071 -3.017 8.273 160 1HG PRO 22 HG2 PRO 22 2.070 -1.452 9.856 161 2HG PRO 22 HG1 PRO 22 1.449 -3.088 10.138 162 1HD PRO 22 HD2 PRO 22 3.945 -2.517 9.036 163 2HD PRO 22 HD1 PRO 22 3.085 -4.060 8.840 164 H LEU 23 HN LEU 23 0.244 -0.891 5.107 165 HA LEU 23 HA LEU 23 1.445 1.778 5.746 166 1HB LEU 23 HB2 LEU 23 0.581 0.764 3.020 167 2HB LEU 23 HB1 LEU 23 1.380 2.300 3.374 168 HG LEU 23 HG LEU 23 2.859 0.067 4.497 169 1HD1 LEU 23 HD11 LEU 23 1.627 -0.664 2.170 170 2HD1 LEU 23 HD13 LEU 23 3.128 0.033 1.563 171 3HD1 LEU 23 HD12 LEU 23 3.180 -1.300 2.716 172 1HD2 LEU 23 HD23 LEU 23 3.253 2.564 3.040 173 2HD2 LEU 23 HD22 LEU 23 4.298 1.779 4.224 174 3HD2 LEU 23 HD21 LEU 23 4.370 1.300 2.528 175 H CYS 24 HN CYS 24 -0.115 3.172 6.412 176 HA CYS 24 HA CYS 24 -2.917 2.377 6.262 177 1HB CYS 24 HB2 CYS 24 -2.374 3.498 8.251 178 2HB CYS 24 HB1 CYS 24 -1.414 4.697 7.412 179 H GLY 25 HN GLY 25 -4.586 3.697 5.326 180 1HA GLY 25 HA2 GLY 25 -3.732 5.038 2.825 181 2HA GLY 25 HA1 GLY 25 -5.234 4.311 3.068 182 H SER 26 HN SER 26 -5.262 6.847 2.135 183 HA SER 26 HA SER 26 -5.380 8.737 4.375 184 1HB SER 26 HB2 SER 26 -6.506 10.111 2.346 185 2HB SER 26 HB1 SER 26 -4.764 9.904 2.489 186 HG SER 26 HG SER 26 -6.025 9.287 0.435 187 H ASP 27 HN ASP 27 -7.429 6.342 3.321 188 HA ASP 27 HA ASP 27 -9.899 7.877 3.947 189 1HB ASP 27 HB2 ASP 27 -11.123 6.179 2.857 190 2HB ASP 27 HB1 ASP 27 -9.662 6.327 1.882 191 H ASN 28 HN ASN 28 -7.627 6.371 5.673 192 HA ASN 28 HA ASN 28 -7.687 5.736 7.945 193 1HB ASN 28 HB2 ASN 28 -9.941 6.996 7.952 194 2HB ASN 28 HB1 ASN 28 -10.674 5.408 7.736 195 1HD2 ASN 28 HD22 ASN 28 -10.389 6.082 11.411 196 2HD2 ASN 28 HD21 ASN 28 -11.164 6.863 10.118 197 H LYS 29 HN LYS 29 -7.665 3.937 5.502 198 HA LYS 29 HA LYS 29 -8.622 1.445 6.862 199 1HB LYS 29 HB2 LYS 29 -9.516 2.175 4.488 200 2HB LYS 29 HB1 LYS 29 -7.973 1.527 3.930 201 1HG LYS 29 HG2 LYS 29 -8.717 -0.476 5.577 202 2HG LYS 29 HG1 LYS 29 -10.311 0.110 5.100 203 1HD LYS 29 HD2 LYS 29 -8.658 0.018 2.765 204 2HD LYS 29 HD1 LYS 29 -8.527 -1.531 3.597 205 1HE LYS 29 HE2 LYS 29 -11.257 -0.367 3.370 206 2HE LYS 29 HE1 LYS 29 -10.532 -0.984 1.885 207 1HZ LYS 29 HZ2 LYS 29 -10.045 -2.795 3.981 208 2HZ LYS 29 HZ1 LYS 29 -11.707 -2.443 3.941 209 3HZ LYS 29 HZ3 LYS 29 -10.934 -3.040 2.554 210 H THR 30 HN THR 30 -7.019 0.111 7.557 211 HA THR 30 HA THR 30 -4.233 0.717 6.790 212 HB THR 30 HB THR 30 -5.489 -1.123 8.838 213 HG1 THR 30 HG1 THR 30 -4.585 0.314 10.239 214 1HG2 THR 30 HG23 THR 30 -2.759 -1.137 7.677 215 2HG2 THR 30 HG22 THR 30 -2.837 -1.169 9.438 216 3HG2 THR 30 HG21 THR 30 -3.640 -2.426 8.499 217 H TYR 31 HN TYR 31 -3.121 -0.453 5.305 218 HA TYR 31 HA TYR 31 -4.370 -2.955 4.271 219 1HB TYR 31 HB2 TYR 31 -2.429 -0.955 3.125 220 2HB TYR 31 HB1 TYR 31 -2.508 -2.591 2.467 221 HD1 TYR 31 HD1 TYR 31 -4.512 0.468 3.160 222 HD2 TYR 31 HD2 TYR 31 -4.326 -3.297 1.100 223 HE1 TYR 31 HE1 TYR 31 -6.546 1.071 1.873 224 HE2 TYR 31 HE2 TYR 31 -6.358 -2.694 -0.188 225 HH TYR 31 HH TYR 31 -8.481 -0.680 0.570 226 H GLY 32 HN GLY 32 -3.285 -4.911 4.522 227 1HA GLY 32 HA2 GLY 32 -1.613 -5.471 6.573 228 2HA GLY 32 HA1 GLY 32 -1.486 -6.375 5.074 229 H ASN 33 HN ASN 33 -0.444 -4.457 3.343 230 HA ASN 33 HA ASN 33 1.703 -2.989 4.546 231 1HB ASN 33 HB2 ASN 33 3.597 -4.317 3.851 232 2HB ASN 33 HB1 ASN 33 2.543 -5.327 4.821 233 1HD2 ASN 33 HD22 ASN 33 3.241 -7.454 1.963 234 2HD2 ASN 33 HD21 ASN 33 3.958 -6.940 3.409 235 H LYS 34 HN LYS 34 3.436 -3.636 2.125 236 HA LYS 34 HA LYS 34 2.387 -1.533 0.484 237 1HB LYS 34 HB2 LYS 34 4.534 -1.410 -0.146 238 2HB LYS 34 HB1 LYS 34 4.858 -2.699 0.994 239 1HG LYS 34 HG2 LYS 34 4.658 -4.378 -0.713 240 2HG LYS 34 HG1 LYS 34 4.039 -3.198 -1.872 241 1HD LYS 34 HD2 LYS 34 6.184 -1.985 -1.802 242 2HD LYS 34 HD1 LYS 34 6.808 -3.152 -0.638 243 1HE LYS 34 HE2 LYS 34 6.328 -4.957 -2.363 244 2HE LYS 34 HE1 LYS 34 6.027 -3.659 -3.518 245 1HZ LYS 34 HZ1 LYS 34 8.524 -3.815 -1.938 246 2HZ LYS 34 HZ3 LYS 34 8.359 -4.588 -3.438 247 3HZ LYS 34 HZ2 LYS 34 8.218 -2.897 -3.335 248 H CYS 35 HN CYS 35 2.507 -5.094 0.002 249 HA CYS 35 HA CYS 35 1.579 -4.895 -2.711 250 1HB CYS 35 HB2 CYS 35 2.680 -6.936 -1.637 251 2HB CYS 35 HB1 CYS 35 1.111 -7.263 -0.899 252 H ASN 36 HN ASN 36 -0.059 -5.132 0.406 253 HA ASN 36 HA ASN 36 -2.692 -5.464 -0.816 254 1HB ASN 36 HB2 ASN 36 -1.825 -4.747 2.002 255 2HB ASN 36 HB1 ASN 36 -3.506 -4.988 1.523 256 1HD2 ASN 36 HD22 ASN 36 -0.989 -8.245 1.608 257 2HD2 ASN 36 HD21 ASN 36 -0.332 -6.689 1.452 258 H PHE 37 HN PHE 37 -0.901 -2.800 0.713 259 HA PHE 37 HA PHE 37 -2.896 -0.774 0.380 260 1HB PHE 37 HB2 PHE 37 -0.739 -0.616 1.695 261 2HB PHE 37 HB1 PHE 37 0.096 -0.275 0.283 262 HD1 PHE 37 HD1 PHE 37 -2.891 0.985 2.140 263 HD2 PHE 37 HD2 PHE 37 0.234 1.715 -0.683 264 HE1 PHE 37 HE1 PHE 37 -3.595 3.355 1.977 265 HE2 PHE 37 HE2 PHE 37 -0.450 4.073 -0.868 266 HZ PHE 37 HZ PHE 37 -2.371 4.915 0.480 267 H CYS 38 HN CYS 38 -0.501 -2.130 -1.598 268 HA CYS 38 HA CYS 38 -0.747 -0.118 -3.720 269 1HB CYS 38 HB2 CYS 38 0.689 -2.774 -3.509 270 2HB CYS 38 HB1 CYS 38 0.599 -1.898 -5.037 271 H ASN 39 HN ASN 39 -2.061 -3.329 -3.026 272 HA ASN 39 HA ASN 39 -3.257 -3.811 -5.590 273 1HB ASN 39 HB2 ASN 39 -3.939 -4.732 -2.786 274 2HB ASN 39 HB1 ASN 39 -4.893 -5.225 -4.185 275 1HD2 ASN 39 HD22 ASN 39 -2.155 -7.741 -3.613 276 2HD2 ASN 39 HD21 ASN 39 -3.409 -7.134 -2.645 277 H ALA 40 HN ALA 40 -3.959 -1.617 -3.044 278 HA ALA 40 HA ALA 40 -6.742 -1.182 -3.931 279 1HB ALA 40 HB1 ALA 40 -5.535 -0.916 -1.483 280 2HB ALA 40 HB3 ALA 40 -5.502 0.750 -2.062 281 3HB ALA 40 HB2 ALA 40 -7.037 -0.110 -1.933 282 H VAL 41 HN VAL 41 -3.575 0.382 -3.968 283 HA VAL 41 HA VAL 41 -4.373 2.836 -5.218 284 HB VAL 41 HB VAL 41 -1.747 1.325 -5.453 285 1HG1 VAL 41 HG12 VAL 41 -2.214 3.211 -7.097 286 2HG1 VAL 41 HG11 VAL 41 -2.247 4.296 -5.707 287 3HG1 VAL 41 HG13 VAL 41 -0.773 3.411 -6.098 288 1HG2 VAL 41 HG21 VAL 41 -2.744 1.987 -3.109 289 2HG2 VAL 41 HG23 VAL 41 -1.051 2.333 -3.464 290 3HG2 VAL 41 HG22 VAL 41 -2.256 3.616 -3.576 291 H VAL 42 HN VAL 42 -3.830 -0.390 -6.369 292 HA VAL 42 HA VAL 42 -3.806 0.427 -9.202 293 HB VAL 42 HB VAL 42 -3.530 -2.006 -9.626 294 1HG1 VAL 42 HG12 VAL 42 -1.715 -0.255 -8.555 295 2HG1 VAL 42 HG11 VAL 42 -1.608 -1.616 -7.436 296 3HG1 VAL 42 HG13 VAL 42 -1.319 -1.865 -9.158 297 1HG2 VAL 42 HG22 VAL 42 -4.285 -2.105 -6.765 298 2HG2 VAL 42 HG21 VAL 42 -4.552 -3.291 -8.039 299 3HG2 VAL 42 HG23 VAL 42 -2.979 -3.181 -7.254 300 H GLU 43 HN GLU 43 -5.968 -1.036 -6.844 301 HA GLU 43 HA GLU 43 -8.010 -1.519 -8.935 302 1HB GLU 43 HB2 GLU 43 -7.457 -2.891 -6.636 303 2HB GLU 43 HB1 GLU 43 -8.754 -1.839 -6.092 304 1HG GLU 43 HG2 GLU 43 -9.240 -3.062 -8.724 305 2HG GLU 43 HG1 GLU 43 -9.133 -4.223 -7.399 306 H SER 44 HN SER 44 -6.957 1.183 -7.806 307 HA SER 44 HA SER 44 -9.681 2.367 -7.466 308 1HB SER 44 HB2 SER 44 -8.719 2.370 -5.243 309 2HB SER 44 HB1 SER 44 -7.184 2.978 -5.856 310 HG SER 44 HG SER 44 -9.534 4.297 -5.294 311 H ASN 45 HN ASN 45 -7.124 2.167 -9.435 312 HA ASN 45 HA ASN 45 -6.511 3.507 -11.260 313 1HB ASN 45 HB2 ASN 45 -8.061 4.994 -11.968 314 2HB ASN 45 HB1 ASN 45 -8.983 4.548 -10.538 315 1HD2 ASN 45 HD22 ASN 45 -8.136 8.322 -10.794 316 2HD2 ASN 45 HD21 ASN 45 -8.543 7.239 -12.037 317 H GLY 46 HN GLY 46 -5.827 3.905 -8.101 318 1HA GLY 46 HA2 GLY 46 -3.799 4.749 -7.207 319 2HA GLY 46 HA1 GLY 46 -3.533 5.658 -8.690 320 H THR 47 HN THR 47 -6.674 5.910 -7.317 321 HA THR 47 HA THR 47 -6.260 8.759 -6.763 322 HB THR 47 HB THR 47 -8.714 8.401 -5.847 323 HG1 THR 47 HG1 THR 47 -9.345 6.502 -7.435 324 1HG2 THR 47 HG23 THR 47 -7.526 8.836 -8.424 325 2HG2 THR 47 HG22 THR 47 -9.043 7.956 -8.611 326 3HG2 THR 47 HG21 THR 47 -9.020 9.504 -7.767 327 H LEU 48 HN LEU 48 -6.039 5.836 -5.048 328 HA LEU 48 HA LEU 48 -6.611 6.884 -2.400 329 1HB LEU 48 HB2 LEU 48 -6.955 4.555 -2.587 330 2HB LEU 48 HB1 LEU 48 -5.488 4.326 -3.534 331 HG LEU 48 HG LEU 48 -4.178 5.001 -1.449 332 1HD1 LEU 48 HD11 LEU 48 -6.817 5.508 -0.534 333 2HD1 LEU 48 HD13 LEU 48 -6.148 4.194 0.432 334 3HD1 LEU 48 HD12 LEU 48 -5.296 5.736 0.329 335 1HD2 LEU 48 HD22 LEU 48 -4.629 2.623 -2.275 336 2HD2 LEU 48 HD21 LEU 48 -4.214 2.789 -0.569 337 3HD2 LEU 48 HD23 LEU 48 -5.894 2.550 -1.049 338 H THR 49 HN THR 49 -5.099 7.599 -0.901 339 HA THR 49 HA THR 49 -2.250 7.623 -1.762 340 HB THR 49 HB THR 49 -1.964 9.862 -1.180 341 HG1 THR 49 HG1 THR 49 -2.856 10.317 0.663 342 1HG2 THR 49 HG21 THR 49 -4.760 9.604 -2.314 343 2HG2 THR 49 HG23 THR 49 -3.854 11.116 -2.266 344 3HG2 THR 49 HG22 THR 49 -3.261 9.761 -3.228 345 H LEU 50 HN LEU 50 -0.826 7.157 -0.096 346 HA LEU 50 HA LEU 50 -1.854 5.856 2.222 347 1HB LEU 50 HB2 LEU 50 0.220 5.097 1.512 348 2HB LEU 50 HB1 LEU 50 0.839 6.721 1.216 349 HG LEU 50 HG LEU 50 0.518 6.891 3.878 350 1HD1 LEU 50 HD11 LEU 50 -0.005 4.171 3.294 351 2HD1 LEU 50 HD13 LEU 50 1.586 4.228 4.050 352 3HD1 LEU 50 HD12 LEU 50 0.189 4.908 4.886 353 1HD2 LEU 50 HD21 LEU 50 2.603 6.869 2.192 354 2HD2 LEU 50 HD23 LEU 50 2.815 6.828 3.941 355 3HD2 LEU 50 HD22 LEU 50 2.901 5.334 3.008 356 H SER 51 HN SER 51 -1.483 6.631 4.489 357 HA SER 51 HA SER 51 -1.619 9.605 4.621 358 1HB SER 51 HB2 SER 51 -3.478 7.620 5.628 359 2HB SER 51 HB1 SER 51 -2.776 8.497 6.933 360 HG SER 51 HG SER 51 -3.787 10.234 6.338 361 H HIS 52 HN HIS 52 -0.184 6.681 5.809 362 HA HIS 52 HA HIS 52 2.078 7.998 6.894 363 1HB HIS 52 HB2 HIS 52 1.766 7.843 9.273 364 2HB HIS 52 HB1 HIS 52 0.371 8.706 8.628 365 HD1 HIS 52 HD1 HIS 52 1.205 5.951 10.788 366 HD2 HIS 52 HD2 HIS 52 -1.889 6.732 8.106 367 HE1 HIS 52 HE1 HIS 52 -0.678 4.362 11.382 368 H PHE 53 HN PHE 53 3.660 6.483 6.900 369 HA PHE 53 HA PHE 53 3.172 3.793 6.167 370 1HB PHE 53 HB2 PHE 53 5.570 5.112 7.459 371 2HB PHE 53 HB1 PHE 53 5.569 3.431 6.924 372 HD1 PHE 53 HD2 PHE 53 5.116 6.946 5.775 373 HD2 PHE 53 HD1 PHE 53 5.783 2.861 4.619 374 HE1 PHE 53 HE2 PHE 53 5.578 7.679 3.451 375 HE2 PHE 53 HE1 PHE 53 6.245 3.595 2.296 376 HZ PHE 53 HZ PHE 53 6.140 6.003 1.711 377 H GLY 54 HN GLY 54 2.208 2.255 7.378 378 1HA GLY 54 HA2 GLY 54 2.899 0.918 9.527 379 2HA GLY 54 HA1 GLY 54 2.364 2.395 10.319 380 H LYS 55 HN LYS 55 0.941 0.510 11.146 381 HA LYS 55 HA LYS 55 -1.360 -0.046 9.412 382 1HB LYS 55 HB2 LYS 55 -2.034 -1.006 11.935 383 2HB LYS 55 HB1 LYS 55 -1.370 -1.949 10.613 384 1HG LYS 55 HG2 LYS 55 -0.129 -2.265 12.720 385 2HG LYS 55 HG1 LYS 55 0.906 -1.635 11.474 386 1HD LYS 55 HD2 LYS 55 1.444 0.010 12.954 387 2HD LYS 55 HD1 LYS 55 -0.198 0.621 12.759 388 1HE LYS 55 HE2 LYS 55 -0.742 -1.320 14.501 389 2HE LYS 55 HE1 LYS 55 0.950 -1.070 14.937 390 1HZ LYS 55 HZ2 LYS 55 -0.826 1.251 14.628 391 2HZ LYS 55 HZ1 LYS 55 -0.896 0.337 16.058 392 3HZ LYS 55 HZ3 LYS 55 0.558 1.076 15.597 393 H CYS 56 HN CYS 56 -2.604 1.762 9.193 394 HA CYS 56 HA CYS 56 -2.975 3.915 10.862 395 1HB CYS 56 HB2 CYS 56 -4.368 2.810 8.663 396 2HB CYS 56 HB1 CYS 56 -5.579 3.126 9.905 No H/Q in entry = 396 Start of MODEL 18 Raw file had 401 H/Q atoms Start of MODEL 18 1 1H LEU 1 HT2 LEU 1 12.605 14.707 4.832 2 2H LEU 1 HT1 LEU 1 12.066 16.276 4.466 3 3H LEU 1 HT3 LEU 1 11.680 15.577 5.962 4 HA LEU 1 HA LEU 1 9.917 14.510 5.157 5 1HB LEU 1 HB2 LEU 1 10.545 16.733 3.388 6 2HB LEU 1 HB1 LEU 1 9.661 15.468 2.535 7 HG LEU 1 HG LEU 1 8.748 16.382 5.252 8 1HD1 LEU 1 HD11 LEU 1 9.062 18.230 3.309 9 2HD1 LEU 1 HD13 LEU 1 7.488 17.585 2.842 10 3HD1 LEU 1 HD12 LEU 1 7.717 18.268 4.452 11 1HD2 LEU 1 HD23 LEU 1 7.471 15.108 2.819 12 2HD2 LEU 1 HD22 LEU 1 7.672 14.402 4.423 13 3HD2 LEU 1 HD21 LEU 1 6.533 15.726 4.179 14 H ALA 2 HN ALA 2 9.513 12.504 4.321 15 HA ALA 2 HA ALA 2 11.427 11.486 2.260 16 1HB ALA 2 HB2 ALA 2 10.637 10.428 4.786 17 2HB ALA 2 HB1 ALA 2 9.981 9.367 3.539 18 3HB ALA 2 HB3 ALA 2 11.713 9.697 3.595 19 H ALA 3 HN ALA 3 8.605 12.862 2.186 20 HA ALA 3 HA ALA 3 6.692 12.677 0.838 21 1HB ALA 3 HB2 ALA 3 8.793 11.099 -0.593 22 2HB ALA 3 HB1 ALA 3 7.129 10.982 -1.164 23 3HB ALA 3 HB3 ALA 3 7.935 12.550 -1.113 24 H VAL 4 HN VAL 4 5.010 11.025 0.075 25 HA VAL 4 HA VAL 4 5.169 8.514 1.683 26 HB VAL 4 HB VAL 4 2.558 8.979 1.919 27 1HG1 VAL 4 HG11 VAL 4 4.523 8.846 3.659 28 2HG1 VAL 4 HG13 VAL 4 4.352 10.600 3.704 29 3HG1 VAL 4 HG12 VAL 4 2.988 9.570 4.138 30 1HG2 VAL 4 HG21 VAL 4 3.800 11.739 1.667 31 2HG2 VAL 4 HG23 VAL 4 2.553 11.054 0.625 32 3HG2 VAL 4 HG22 VAL 4 2.188 11.422 2.311 33 H SER 5 HN SER 5 5.584 7.341 -0.252 34 HA SER 5 HA SER 5 3.165 6.766 -1.827 35 1HB SER 5 HB2 SER 5 4.366 8.698 -2.978 36 2HB SER 5 HB1 SER 5 5.701 7.586 -3.265 37 HG SER 5 HG SER 5 3.877 7.841 -4.896 38 H VAL 6 HN VAL 6 3.131 4.572 -1.708 39 HA VAL 6 HA VAL 6 5.648 3.064 -1.439 40 HB VAL 6 HB VAL 6 2.866 1.908 -1.681 41 1HG1 VAL 6 HG12 VAL 6 5.294 0.683 -1.544 42 2HG1 VAL 6 HG11 VAL 6 4.910 0.823 0.170 43 3HG1 VAL 6 HG13 VAL 6 3.809 -0.028 -0.913 44 1HG2 VAL 6 HG23 VAL 6 3.302 3.823 0.118 45 2HG2 VAL 6 HG22 VAL 6 2.391 2.374 0.539 46 3HG2 VAL 6 HG21 VAL 6 4.092 2.505 0.983 47 H ASP 7 HN ASP 7 6.269 1.398 -2.949 48 HA ASP 7 HA ASP 7 6.039 2.075 -5.695 49 1HB ASP 7 HB2 ASP 7 7.820 0.605 -4.778 50 2HB ASP 7 HB1 ASP 7 6.618 -0.655 -4.498 51 H CYS 8 HN CYS 8 4.389 1.727 -7.136 52 HA CYS 8 HA CYS 8 2.494 -0.481 -6.617 53 1HB CYS 8 HB2 CYS 8 1.783 1.777 -5.506 54 2HB CYS 8 HB1 CYS 8 1.406 2.276 -7.151 55 H SER 9 HN SER 9 4.520 0.555 -8.731 56 HA SER 9 HA SER 9 2.737 0.851 -11.070 57 1HB SER 9 HB2 SER 9 5.103 2.009 -10.550 58 2HB SER 9 HB1 SER 9 5.685 0.577 -11.395 59 HG SER 9 HG SER 9 4.940 2.660 -12.571 60 H GLU 10 HN GLU 10 3.213 -1.759 -9.424 61 HA GLU 10 HA GLU 10 3.683 -3.440 -11.850 62 1HB GLU 10 HB2 GLU 10 4.964 -5.041 -10.485 63 2HB GLU 10 HB1 GLU 10 5.732 -3.453 -10.490 64 1HG GLU 10 HG2 GLU 10 3.768 -4.185 -8.328 65 2HG GLU 10 HG1 GLU 10 5.455 -4.687 -8.212 66 H TYR 11 HN TYR 11 1.758 -2.840 -9.059 67 HA TYR 11 HA TYR 11 0.669 -5.506 -8.867 68 1HB TYR 11 HB2 TYR 11 -0.059 -2.827 -7.670 69 2HB TYR 11 HB1 TYR 11 -0.917 -4.308 -7.272 70 HD1 TYR 11 HD2 TYR 11 2.291 -2.514 -7.011 71 HD2 TYR 11 HD1 TYR 11 0.177 -6.116 -6.005 72 HE1 TYR 11 HE2 TYR 11 4.096 -3.130 -5.433 73 HE2 TYR 11 HE1 TYR 11 1.985 -6.722 -4.415 74 HH TYR 11 HH TYR 11 3.877 -6.085 -3.458 75 HA PRO 12 HA PRO 12 -1.649 -5.794 -7.929 76 1HB PRO 12 HB2 PRO 12 -3.129 -7.904 -8.891 77 2HB PRO 12 HB1 PRO 12 -3.839 -6.367 -8.367 78 1HG PRO 12 HG2 PRO 12 -3.360 -7.367 -11.151 79 2HG PRO 12 HG1 PRO 12 -4.640 -6.300 -10.546 80 1HD PRO 12 HD2 PRO 12 -2.362 -5.422 -11.907 81 2HD PRO 12 HD1 PRO 12 -3.390 -4.427 -10.931 82 H LYS 13 HN LYS 13 -0.861 -7.866 -7.192 83 HA LYS 13 HA LYS 13 0.909 -9.294 -9.132 84 1HB LYS 13 HB2 LYS 13 1.621 -7.766 -6.780 85 2HB LYS 13 HB1 LYS 13 2.073 -9.455 -6.571 86 1HG LYS 13 HG2 LYS 13 2.986 -9.198 -9.038 87 2HG LYS 13 HG1 LYS 13 3.013 -7.483 -8.625 88 1HD LYS 13 HD2 LYS 13 4.602 -7.773 -6.945 89 2HD LYS 13 HD1 LYS 13 4.199 -9.475 -6.717 90 1HE LYS 13 HE2 LYS 13 5.022 -9.507 -9.310 91 2HE LYS 13 HE1 LYS 13 6.036 -8.215 -8.666 92 1HZ LYS 13 HZ3 LYS 13 5.850 -10.505 -6.939 93 2HZ LYS 13 HZ2 LYS 13 6.547 -10.862 -8.446 94 3HZ LYS 13 HZ1 LYS 13 7.219 -9.651 -7.461 95 HA PRO 14 HA PRO 14 -1.151 -12.811 -7.432 96 1HB PRO 14 HB2 PRO 14 0.555 -14.732 -8.405 97 2HB PRO 14 HB1 PRO 14 -0.646 -13.888 -9.398 98 1HG PRO 14 HG2 PRO 14 2.309 -13.517 -9.306 99 2HG PRO 14 HG1 PRO 14 1.182 -13.208 -10.636 100 1HD PRO 14 HD2 PRO 14 2.318 -11.258 -8.970 101 2HD PRO 14 HD1 PRO 14 0.939 -11.013 -10.017 102 H ALA 15 HN ALA 15 1.370 -11.467 -6.043 103 HA ALA 15 HA ALA 15 1.473 -13.402 -3.854 104 1HB ALA 15 HB2 ALA 15 3.992 -12.723 -5.404 105 2HB ALA 15 HB1 ALA 15 3.934 -13.644 -3.901 106 3HB ALA 15 HB3 ALA 15 3.205 -14.302 -5.366 107 H CYS 16 HN CYS 16 0.952 -11.882 -2.298 108 HA CYS 16 HA CYS 16 2.050 -9.171 -2.423 109 1HB CYS 16 HB2 CYS 16 0.345 -10.595 -0.357 110 2HB CYS 16 HB1 CYS 16 0.888 -8.930 -0.181 111 H THR 17 HN THR 17 3.822 -8.425 -1.322 112 HA THR 17 HA THR 17 5.870 -10.061 -0.418 113 HB THR 17 HB THR 17 6.618 -8.102 0.974 114 HG1 THR 17 HG1 THR 17 4.008 -7.302 0.307 115 1HG2 THR 17 HG21 THR 17 6.755 -8.350 -1.641 116 2HG2 THR 17 HG23 THR 17 5.587 -7.030 -1.631 117 3HG2 THR 17 HG22 THR 17 7.170 -6.813 -0.886 118 H LEU 18 HN LEU 18 6.589 -10.483 1.889 119 HA LEU 18 HA LEU 18 4.186 -11.199 3.498 120 1HB LEU 18 HB2 LEU 18 5.660 -12.813 4.643 121 2HB LEU 18 HB1 LEU 18 5.701 -13.065 2.898 122 HG LEU 18 HG LEU 18 7.710 -11.223 3.244 123 1HD1 LEU 18 HD11 LEU 18 7.675 -13.096 5.629 124 2HD1 LEU 18 HD13 LEU 18 9.075 -12.143 5.137 125 3HD1 LEU 18 HD12 LEU 18 7.601 -11.335 5.671 126 1HD2 LEU 18 HD22 LEU 18 7.664 -14.236 3.127 127 2HD2 LEU 18 HD21 LEU 18 8.078 -13.089 1.851 128 3HD2 LEU 18 HD23 LEU 18 9.194 -13.363 3.189 129 H GLU 19 HN GLU 19 7.256 -9.452 3.627 130 HA GLU 19 HA GLU 19 7.536 -8.922 6.343 131 1HB GLU 19 HB2 GLU 19 8.410 -6.677 5.677 132 2HB GLU 19 HB1 GLU 19 9.071 -7.976 4.682 133 1HG GLU 19 HG2 GLU 19 6.588 -7.020 3.547 134 2HG GLU 19 HG1 GLU 19 7.706 -5.677 3.783 135 H TYR 20 HN TYR 20 6.388 -7.686 7.855 136 HA TYR 20 HA TYR 20 3.681 -6.926 7.045 137 1HB TYR 20 HB2 TYR 20 4.259 -8.009 9.272 138 2HB TYR 20 HB1 TYR 20 4.939 -6.451 9.751 139 HD1 TYR 20 HD2 TYR 20 1.942 -7.248 7.658 140 HD2 TYR 20 HD1 TYR 20 3.425 -5.508 11.297 141 HE1 TYR 20 HE2 TYR 20 -0.329 -6.405 8.173 142 HE2 TYR 20 HE1 TYR 20 1.150 -4.663 11.815 143 HH TYR 20 HH TYR 20 -1.273 -4.430 9.599 144 H ARG 21 HN ARG 21 3.819 -5.129 5.736 145 HA ARG 21 HA ARG 21 4.941 -2.661 7.005 146 1HB ARG 21 HB2 ARG 21 4.469 -3.011 4.041 147 2HB ARG 21 HB1 ARG 21 5.501 -1.834 4.852 148 1HG ARG 21 HG2 ARG 21 6.429 -4.368 5.677 149 2HG ARG 21 HG1 ARG 21 6.166 -4.491 3.937 150 1HD ARG 21 HD2 ARG 21 7.756 -2.893 3.443 151 2HD ARG 21 HD1 ARG 21 7.515 -2.033 4.964 152 HE ARG 21 HE ARG 21 8.701 -4.679 5.311 153 1HH1 ARG 21 HH11 ARG 21 9.447 -2.714 7.248 154 2HH1 ARG 21 HH12 ARG 21 10.970 -2.104 6.693 155 1HH2 ARG 21 HH21 ARG 21 10.569 -3.297 3.459 156 2HH2 ARG 21 HH22 ARG 21 11.605 -2.432 4.546 157 HA PRO 22 HA PRO 22 0.327 -2.504 6.764 158 1HB PRO 22 HB2 PRO 22 0.119 -1.160 9.186 159 2HB PRO 22 HB1 PRO 22 0.067 -2.934 9.003 160 1HG PRO 22 HG2 PRO 22 2.320 -1.183 9.923 161 2HG PRO 22 HG1 PRO 22 1.916 -2.840 10.410 162 1HD PRO 22 HD2 PRO 22 3.957 -2.216 8.640 163 2HD PRO 22 HD1 PRO 22 3.113 -3.781 8.664 164 H LEU 23 HN LEU 23 -0.101 -0.911 5.236 165 HA LEU 23 HA LEU 23 0.887 1.827 5.881 166 1HB LEU 23 HB2 LEU 23 -0.356 0.918 3.284 167 2HB LEU 23 HB1 LEU 23 0.720 2.292 3.562 168 HG LEU 23 HG LEU 23 1.855 -0.297 4.390 169 1HD1 LEU 23 HD12 LEU 23 0.540 -0.924 2.351 170 2HD1 LEU 23 HD11 LEU 23 1.488 0.258 1.446 171 3HD1 LEU 23 HD13 LEU 23 2.282 -1.130 2.190 172 1HD2 LEU 23 HD21 LEU 23 2.681 2.181 2.933 173 2HD2 LEU 23 HD23 LEU 23 3.362 1.461 4.393 174 3HD2 LEU 23 HD22 LEU 23 3.679 0.730 2.818 175 H CYS 24 HN CYS 24 -0.599 3.134 6.827 176 HA CYS 24 HA CYS 24 -3.440 2.362 6.816 177 1HB CYS 24 HB2 CYS 24 -2.327 3.551 8.778 178 2HB CYS 24 HB1 CYS 24 -2.258 4.967 7.784 179 H GLY 25 HN GLY 25 -4.646 2.797 5.007 180 1HA GLY 25 HA2 GLY 25 -3.793 4.414 2.910 181 2HA GLY 25 HA1 GLY 25 -5.439 4.054 3.170 182 H SER 26 HN SER 26 -5.612 6.412 2.331 183 HA SER 26 HA SER 26 -4.955 8.405 4.422 184 1HB SER 26 HB2 SER 26 -4.606 9.145 2.155 185 2HB SER 26 HB1 SER 26 -6.225 8.645 1.685 186 HG SER 26 HG SER 26 -6.381 10.791 2.082 187 H ASP 27 HN ASP 27 -7.405 6.220 3.944 188 HA ASP 27 HA ASP 27 -9.461 8.041 5.128 189 1HB ASP 27 HB2 ASP 27 -11.105 6.307 4.375 190 2HB ASP 27 HB1 ASP 27 -10.213 7.039 3.039 191 H ASN 28 HN ASN 28 -7.170 6.108 6.205 192 HA ASN 28 HA ASN 28 -6.893 5.150 8.330 193 1HB ASN 28 HB2 ASN 28 -9.893 5.279 8.693 194 2HB ASN 28 HB1 ASN 28 -8.655 5.158 9.940 195 1HD2 ASN 28 HD22 ASN 28 -9.132 8.686 10.205 196 2HD2 ASN 28 HD21 ASN 28 -9.508 7.187 10.907 197 H LYS 29 HN LYS 29 -7.318 3.652 5.869 198 HA LYS 29 HA LYS 29 -8.594 1.199 7.007 199 1HB LYS 29 HB2 LYS 29 -8.789 0.416 4.650 200 2HB LYS 29 HB1 LYS 29 -9.684 1.907 4.935 201 1HG LYS 29 HG2 LYS 29 -7.567 3.125 4.117 202 2HG LYS 29 HG1 LYS 29 -7.046 1.552 3.515 203 1HD LYS 29 HD2 LYS 29 -9.717 2.807 2.831 204 2HD LYS 29 HD1 LYS 29 -8.283 2.943 1.811 205 1HE LYS 29 HE2 LYS 29 -8.846 0.974 0.883 206 2HE LYS 29 HE1 LYS 29 -8.508 0.209 2.436 207 1HZ LYS 29 HZ2 LYS 29 -11.102 1.519 1.943 208 2HZ LYS 29 HZ1 LYS 29 -10.823 -0.067 1.403 209 3HZ LYS 29 HZ3 LYS 29 -10.716 0.296 3.057 210 H THR 30 HN THR 30 -6.768 0.462 8.120 211 HA THR 30 HA THR 30 -4.105 0.446 7.186 212 HB THR 30 HB THR 30 -5.509 -1.514 9.027 213 HG1 THR 30 HG1 THR 30 -4.791 -0.182 10.604 214 1HG2 THR 30 HG21 THR 30 -3.136 -2.027 7.840 215 2HG2 THR 30 HG23 THR 30 -2.578 -1.046 9.193 216 3HG2 THR 30 HG22 THR 30 -3.501 -2.518 9.492 217 H TYR 31 HN TYR 31 -2.972 -0.862 5.844 218 HA TYR 31 HA TYR 31 -4.394 -3.200 4.635 219 1HB TYR 31 HB2 TYR 31 -2.668 -1.057 3.443 220 2HB TYR 31 HB1 TYR 31 -2.622 -2.669 2.733 221 HD1 TYR 31 HD2 TYR 31 -4.872 -3.772 2.111 222 HD2 TYR 31 HD1 TYR 31 -4.454 0.415 2.957 223 HE1 TYR 31 HE2 TYR 31 -6.990 -3.329 0.921 224 HE2 TYR 31 HE1 TYR 31 -6.584 0.862 1.760 225 HH TYR 31 HH TYR 31 -7.889 -0.570 -0.256 226 H GLY 32 HN GLY 32 -3.379 -5.125 4.975 227 1HA GLY 32 HA2 GLY 32 -1.482 -5.622 6.824 228 2HA GLY 32 HA1 GLY 32 -1.593 -6.637 5.404 229 H ASN 33 HN ASN 33 -0.534 -5.268 3.374 230 HA ASN 33 HA ASN 33 1.926 -3.946 4.334 231 1HB ASN 33 HB2 ASN 33 3.419 -5.389 3.051 232 2HB ASN 33 HB1 ASN 33 2.523 -6.326 4.219 233 1HD2 ASN 33 HD22 ASN 33 2.188 -8.349 1.225 234 2HD2 ASN 33 HD21 ASN 33 3.304 -8.022 2.459 235 H LYS 34 HN LYS 34 3.292 -3.961 1.923 236 HA LYS 34 HA LYS 34 1.991 -1.809 0.570 237 1HB LYS 34 HB2 LYS 34 3.924 -2.307 -1.099 238 2HB LYS 34 HB1 LYS 34 4.323 -1.719 0.502 239 1HG LYS 34 HG2 LYS 34 5.055 -3.820 1.223 240 2HG LYS 34 HG1 LYS 34 4.126 -4.680 -0.008 241 1HD LYS 34 HD2 LYS 34 6.544 -2.921 -0.544 242 2HD LYS 34 HD1 LYS 34 6.552 -4.685 -0.528 243 1HE LYS 34 HE2 LYS 34 5.980 -4.638 -2.705 244 2HE LYS 34 HE1 LYS 34 4.426 -3.957 -2.226 245 1HZ LYS 34 HZ1 LYS 34 6.108 -1.835 -2.104 246 2HZ LYS 34 HZ3 LYS 34 6.679 -2.679 -3.460 247 3HZ LYS 34 HZ2 LYS 34 5.055 -2.186 -3.391 248 H CYS 35 HN CYS 35 2.354 -5.274 -0.309 249 HA CYS 35 HA CYS 35 1.308 -4.972 -2.949 250 1HB CYS 35 HB2 CYS 35 2.301 -7.082 -2.351 251 2HB CYS 35 HB1 CYS 35 1.186 -7.289 -1.003 252 H ASN 36 HN ASN 36 -0.165 -4.900 0.174 253 HA ASN 36 HA ASN 36 -2.882 -5.303 -0.860 254 1HB ASN 36 HB2 ASN 36 -1.608 -4.921 1.813 255 2HB ASN 36 HB1 ASN 36 -3.311 -4.521 1.648 256 1HD2 ASN 36 HD22 ASN 36 -2.132 -8.424 1.513 257 2HD2 ASN 36 HD21 ASN 36 -0.985 -7.178 1.562 258 H PHE 37 HN PHE 37 -1.185 -2.602 0.789 259 HA PHE 37 HA PHE 37 -3.211 -0.652 0.454 260 1HB PHE 37 HB2 PHE 37 -1.139 -0.368 1.783 261 2HB PHE 37 HB1 PHE 37 -0.225 -0.127 0.430 262 HD1 PHE 37 HD1 PHE 37 -3.527 1.185 1.555 263 HD2 PHE 37 HD2 PHE 37 0.304 1.907 -0.173 264 HE1 PHE 37 HE1 PHE 37 -4.156 3.572 1.215 265 HE2 PHE 37 HE2 PHE 37 -0.281 4.285 -0.536 266 HZ PHE 37 HZ PHE 37 -2.520 5.140 0.162 267 H CYS 38 HN CYS 38 -0.647 -1.671 -1.560 268 HA CYS 38 HA CYS 38 -1.030 0.374 -3.578 269 1HB CYS 38 HB2 CYS 38 1.134 -0.571 -3.604 270 2HB CYS 38 HB1 CYS 38 0.520 -2.221 -3.547 271 H ASN 39 HN ASN 39 -1.701 -3.173 -3.693 272 HA ASN 39 HA ASN 39 -3.030 -3.367 -6.084 273 1HB ASN 39 HB2 ASN 39 -3.809 -4.560 -3.409 274 2HB ASN 39 HB1 ASN 39 -4.641 -4.984 -4.904 275 1HD2 ASN 39 HD22 ASN 39 -2.072 -7.538 -4.838 276 2HD2 ASN 39 HD21 ASN 39 -3.632 -7.217 -4.252 277 H ALA 40 HN ALA 40 -4.151 -1.693 -3.218 278 HA ALA 40 HA ALA 40 -6.833 -1.206 -4.257 279 1HB ALA 40 HB1 ALA 40 -6.147 -1.159 -1.787 280 2HB ALA 40 HB3 ALA 40 -5.371 0.387 -2.130 281 3HB ALA 40 HB2 ALA 40 -7.114 0.211 -2.334 282 H VAL 41 HN VAL 41 -3.880 0.724 -3.821 283 HA VAL 41 HA VAL 41 -4.685 3.112 -5.080 284 HB VAL 41 HB VAL 41 -1.977 1.748 -5.099 285 1HG1 VAL 41 HG12 VAL 41 -2.854 4.543 -5.844 286 2HG1 VAL 41 HG11 VAL 41 -1.191 4.174 -5.383 287 3HG1 VAL 41 HG13 VAL 41 -1.905 3.406 -6.801 288 1HG2 VAL 41 HG23 VAL 41 -3.253 2.438 -2.890 289 2HG2 VAL 41 HG22 VAL 41 -1.537 2.806 -3.074 290 3HG2 VAL 41 HG21 VAL 41 -2.743 4.063 -3.349 291 H VAL 42 HN VAL 42 -2.771 0.500 -6.601 292 HA VAL 42 HA VAL 42 -2.944 1.474 -9.222 293 HB VAL 42 HB VAL 42 -1.290 -0.156 -8.625 294 1HG1 VAL 42 HG13 VAL 42 -3.659 -1.790 -7.774 295 2HG1 VAL 42 HG12 VAL 42 -2.136 -2.570 -8.205 296 3HG1 VAL 42 HG11 VAL 42 -2.188 -1.412 -6.876 297 1HG2 VAL 42 HG23 VAL 42 -2.534 -0.212 -10.920 298 2HG2 VAL 42 HG22 VAL 42 -1.422 -1.517 -10.505 299 3HG2 VAL 42 HG21 VAL 42 -3.162 -1.751 -10.331 300 H GLU 43 HN GLU 43 -5.262 -0.553 -7.435 301 HA GLU 43 HA GLU 43 -6.782 -0.989 -9.942 302 1HB GLU 43 HB2 GLU 43 -6.473 -2.582 -7.708 303 2HB GLU 43 HB1 GLU 43 -8.045 -1.856 -7.443 304 1HG GLU 43 HG2 GLU 43 -7.816 -2.612 -10.205 305 2HG GLU 43 HG1 GLU 43 -7.418 -3.993 -9.184 306 H SER 44 HN SER 44 -6.495 1.497 -7.850 307 HA SER 44 HA SER 44 -9.403 2.193 -8.020 308 1HB SER 44 HB2 SER 44 -8.997 3.680 -6.091 309 2HB SER 44 HB1 SER 44 -8.537 2.025 -5.710 310 HG SER 44 HG SER 44 -7.042 4.221 -5.659 311 H ASN 45 HN ASN 45 -7.169 2.617 -10.045 312 HA ASN 45 HA ASN 45 -6.585 4.320 -11.549 313 1HB ASN 45 HB2 ASN 45 -9.038 5.358 -10.221 314 2HB ASN 45 HB1 ASN 45 -8.008 6.554 -11.001 315 1HD2 ASN 45 HD22 ASN 45 -10.318 5.286 -13.625 316 2HD2 ASN 45 HD21 ASN 45 -10.482 6.154 -12.177 317 H GLY 46 HN GLY 46 -5.749 4.153 -8.515 318 1HA GLY 46 HA2 GLY 46 -4.086 5.185 -7.251 319 2HA GLY 46 HA1 GLY 46 -3.705 6.174 -8.651 320 H THR 47 HN THR 47 -6.951 6.123 -7.399 321 HA THR 47 HA THR 47 -6.765 8.992 -6.781 322 HB THR 47 HB THR 47 -9.148 8.924 -6.579 323 HG1 THR 47 HG1 THR 47 -10.163 7.215 -5.887 324 1HG2 THR 47 HG22 THR 47 -8.216 6.939 -8.668 325 2HG2 THR 47 HG21 THR 47 -9.834 7.638 -8.624 326 3HG2 THR 47 HG23 THR 47 -8.432 8.676 -8.880 327 H LEU 48 HN LEU 48 -6.265 6.084 -5.130 328 HA LEU 48 HA LEU 48 -7.191 7.016 -2.512 329 1HB LEU 48 HB2 LEU 48 -7.378 4.680 -2.742 330 2HB LEU 48 HB1 LEU 48 -5.832 4.547 -3.576 331 HG LEU 48 HG LEU 48 -4.659 5.159 -1.476 332 1HD1 LEU 48 HD11 LEU 48 -7.141 6.124 -0.727 333 2HD1 LEU 48 HD13 LEU 48 -6.957 4.669 0.252 334 3HD1 LEU 48 HD12 LEU 48 -5.740 5.945 0.330 335 1HD2 LEU 48 HD23 LEU 48 -6.378 2.762 -1.786 336 2HD2 LEU 48 HD22 LEU 48 -4.637 2.873 -1.521 337 3HD2 LEU 48 HD21 LEU 48 -5.748 3.042 -0.162 338 H THR 49 HN THR 49 -5.904 8.044 -1.027 339 HA THR 49 HA THR 49 -3.004 8.314 -1.708 340 HB THR 49 HB THR 49 -3.036 10.462 -0.550 341 HG1 THR 49 HG1 THR 49 -4.981 11.207 0.347 342 1HG2 THR 49 HG21 THR 49 -3.843 10.307 -2.944 343 2HG2 THR 49 HG23 THR 49 -5.491 10.332 -2.314 344 3HG2 THR 49 HG22 THR 49 -4.428 11.715 -2.055 345 H LEU 50 HN LEU 50 -1.512 8.150 0.075 346 HA LEU 50 HA LEU 50 -2.550 6.392 2.174 347 1HB LEU 50 HB2 LEU 50 -0.601 5.546 1.182 348 2HB LEU 50 HB1 LEU 50 0.141 7.135 1.053 349 HG LEU 50 HG LEU 50 0.240 7.123 3.618 350 1HD1 LEU 50 HD11 LEU 50 -1.418 5.083 3.539 351 2HD1 LEU 50 HD13 LEU 50 0.055 4.143 3.303 352 3HD1 LEU 50 HD12 LEU 50 -0.143 5.120 4.758 353 1HD2 LEU 50 HD21 LEU 50 1.952 6.216 1.640 354 2HD2 LEU 50 HD23 LEU 50 2.390 6.486 3.328 355 3HD2 LEU 50 HD22 LEU 50 1.920 4.875 2.786 356 H SER 51 HN SER 51 -1.756 6.766 4.435 357 HA SER 51 HA SER 51 -1.975 9.600 5.177 358 1HB SER 51 HB2 SER 51 -2.702 8.665 7.242 359 2HB SER 51 HB1 SER 51 -3.569 7.805 6.072 360 HG SER 51 HG SER 51 -2.289 6.774 7.908 361 H HIS 52 HN HIS 52 -0.310 6.599 5.871 362 HA HIS 52 HA HIS 52 2.318 7.768 6.145 363 1HB HIS 52 HB2 HIS 52 2.600 7.495 8.560 364 2HB HIS 52 HB1 HIS 52 1.221 8.564 8.276 365 HD1 HIS 52 HD1 HIS 52 1.355 6.832 10.892 366 HD2 HIS 52 HD2 HIS 52 -0.607 5.697 7.392 367 HE1 HIS 52 HE1 HIS 52 -0.366 5.078 11.544 368 H PHE 53 HN PHE 53 3.904 6.072 6.721 369 HA PHE 53 HA PHE 53 2.986 3.416 5.880 370 1HB PHE 53 HB2 PHE 53 5.704 4.473 6.692 371 2HB PHE 53 HB1 PHE 53 5.391 2.804 6.218 372 HD1 PHE 53 HD2 PHE 53 4.663 6.277 4.996 373 HD2 PHE 53 HD1 PHE 53 5.725 2.240 3.983 374 HE1 PHE 53 HE2 PHE 53 4.841 6.922 2.609 375 HE2 PHE 53 HE1 PHE 53 5.906 2.886 1.595 376 HZ PHE 53 HZ PHE 53 5.463 5.228 0.908 377 H GLY 54 HN GLY 54 1.890 2.358 7.455 378 1HA GLY 54 HA2 GLY 54 2.903 0.977 9.533 379 2HA GLY 54 HA1 GLY 54 2.661 2.543 10.259 380 H LYS 55 HN LYS 55 1.202 0.902 11.487 381 HA LYS 55 HA LYS 55 -1.399 0.465 10.198 382 1HB LYS 55 HB2 LYS 55 -1.776 -0.030 12.913 383 2HB LYS 55 HB1 LYS 55 -1.408 -1.239 11.688 384 1HG LYS 55 HG2 LYS 55 0.958 -1.078 12.147 385 2HG LYS 55 HG1 LYS 55 0.709 0.316 13.197 386 1HD LYS 55 HD2 LYS 55 -0.983 -1.568 14.296 387 2HD LYS 55 HD1 LYS 55 0.398 -2.541 13.789 388 1HE LYS 55 HE2 LYS 55 0.308 -0.266 15.749 389 2HE LYS 55 HE1 LYS 55 1.061 -1.851 15.921 390 1HZ LYS 55 HZ1 LYS 55 2.474 -0.978 13.913 391 2HZ LYS 55 HZ3 LYS 55 2.044 0.537 14.542 392 3HZ LYS 55 HZ2 LYS 55 2.883 -0.576 15.512 393 H CYS 56 HN CYS 56 -3.194 1.705 10.475 394 HA CYS 56 HA CYS 56 -3.105 4.397 11.107 395 1HB CYS 56 HB2 CYS 56 -5.491 2.678 11.823 396 2HB CYS 56 HB1 CYS 56 -5.490 4.361 11.302 No H/Q in entry = 396 Start of MODEL 19 Raw file had 401 H/Q atoms Start of MODEL 19 1 1H LEU 1 HT3 LEU 1 6.965 20.401 3.720 2 2H LEU 1 HT2 LEU 1 5.915 19.802 4.915 3 3H LEU 1 HT1 LEU 1 7.533 20.153 5.298 4 HA LEU 1 HA LEU 1 8.290 18.209 4.538 5 1HB LEU 1 HB2 LEU 1 5.304 17.682 4.634 6 2HB LEU 1 HB1 LEU 1 6.526 16.415 4.512 7 HG LEU 1 HG LEU 1 6.701 18.472 6.700 8 1HD1 LEU 1 HD11 LEU 1 4.389 17.350 6.618 9 2HD1 LEU 1 HD13 LEU 1 5.233 15.847 6.993 10 3HD1 LEU 1 HD12 LEU 1 5.290 17.196 8.127 11 1HD2 LEU 1 HD23 LEU 1 7.994 15.961 5.929 12 2HD2 LEU 1 HD22 LEU 1 8.551 17.211 7.042 13 3HD2 LEU 1 HD21 LEU 1 7.452 15.953 7.607 14 H ALA 2 HN ALA 2 7.344 16.252 2.831 15 HA ALA 2 HA ALA 2 7.160 17.718 0.228 16 1HB ALA 2 HB1 ALA 2 8.521 15.096 0.911 17 2HB ALA 2 HB3 ALA 2 8.294 15.683 -0.737 18 3HB ALA 2 HB2 ALA 2 9.297 16.593 0.392 19 H ALA 3 HN ALA 3 6.874 14.240 0.537 20 HA ALA 3 HA ALA 3 3.922 14.393 0.382 21 1HB ALA 3 HB1 ALA 3 4.855 14.521 -1.972 22 2HB ALA 3 HB3 ALA 3 5.519 12.907 -1.719 23 3HB ALA 3 HB2 ALA 3 3.775 13.159 -1.677 24 H VAL 4 HN VAL 4 2.915 12.430 1.000 25 HA VAL 4 HA VAL 4 4.785 10.327 2.015 26 HB VAL 4 HB VAL 4 2.981 9.940 3.786 27 1HG1 VAL 4 HG12 VAL 4 5.204 11.275 3.992 28 2HG1 VAL 4 HG11 VAL 4 4.171 12.704 3.965 29 3HG1 VAL 4 HG13 VAL 4 3.979 11.502 5.242 30 1HG2 VAL 4 HG22 VAL 4 1.591 11.772 2.208 31 2HG2 VAL 4 HG21 VAL 4 1.134 11.248 3.829 32 3HG2 VAL 4 HG23 VAL 4 2.086 12.717 3.612 33 H SER 5 HN SER 5 4.526 8.747 0.462 34 HA SER 5 HA SER 5 1.973 7.360 0.345 35 1HB SER 5 HB2 SER 5 2.744 8.090 -2.394 36 2HB SER 5 HB1 SER 5 1.149 8.069 -1.644 37 HG SER 5 HG SER 5 2.943 10.125 -1.958 38 H VAL 6 HN VAL 6 2.166 5.458 -1.234 39 HA VAL 6 HA VAL 6 5.000 4.512 -1.226 40 HB VAL 6 HB VAL 6 2.367 3.026 -1.140 41 1HG1 VAL 6 HG11 VAL 6 5.174 1.949 -1.516 42 2HG1 VAL 6 HG13 VAL 6 3.775 0.957 -1.104 43 3HG1 VAL 6 HG12 VAL 6 3.830 1.804 -2.650 44 1HG2 VAL 6 HG22 VAL 6 4.520 3.722 0.768 45 2HG2 VAL 6 HG21 VAL 6 2.814 3.395 1.069 46 3HG2 VAL 6 HG23 VAL 6 3.944 2.058 0.859 47 H ASP 7 HN ASP 7 5.491 2.980 -3.089 48 HA ASP 7 HA ASP 7 4.286 4.089 -5.585 49 1HB ASP 7 HB2 ASP 7 6.762 4.386 -5.215 50 2HB ASP 7 HB1 ASP 7 6.924 2.630 -5.279 51 H CYS 8 HN CYS 8 3.402 2.677 -7.093 52 HA CYS 8 HA CYS 8 3.724 -0.236 -6.695 53 1HB CYS 8 HB2 CYS 8 0.945 0.914 -6.920 54 2HB CYS 8 HB1 CYS 8 1.424 -0.701 -6.406 55 H SER 9 HN SER 9 4.841 0.967 -8.803 56 HA SER 9 HA SER 9 2.939 1.121 -11.040 57 1HB SER 9 HB2 SER 9 5.031 2.590 -10.764 58 2HB SER 9 HB1 SER 9 5.950 1.173 -11.262 59 HG SER 9 HG SER 9 5.130 2.773 -12.920 60 H GLU 10 HN GLU 10 4.040 -1.405 -9.429 61 HA GLU 10 HA GLU 10 4.400 -3.079 -11.886 62 1HB GLU 10 HB2 GLU 10 5.450 -3.546 -9.076 63 2HB GLU 10 HB1 GLU 10 5.607 -4.688 -10.410 64 1HG GLU 10 HG2 GLU 10 7.647 -3.546 -10.505 65 2HG GLU 10 HG1 GLU 10 6.673 -2.660 -11.679 66 H TYR 11 HN TYR 11 2.263 -2.227 -9.531 67 HA TYR 11 HA TYR 11 1.111 -4.856 -8.999 68 1HB TYR 11 HB2 TYR 11 0.555 -2.002 -8.206 69 2HB TYR 11 HB1 TYR 11 -0.618 -3.256 -7.840 70 HD1 TYR 11 HD1 TYR 11 -0.014 -5.148 -6.328 71 HD2 TYR 11 HD2 TYR 11 2.719 -1.934 -7.140 72 HE1 TYR 11 HE1 TYR 11 1.403 -5.858 -4.408 73 HE2 TYR 11 HE2 TYR 11 4.121 -2.641 -5.223 74 HH TYR 11 HH TYR 11 3.724 -5.646 -3.673 75 HA PRO 12 HA PRO 12 -1.086 -4.904 -8.178 76 1HB PRO 12 HB2 PRO 12 -3.173 -6.600 -8.748 77 2HB PRO 12 HB1 PRO 12 -3.383 -4.879 -8.396 78 1HG PRO 12 HG2 PRO 12 -3.680 -6.283 -10.977 79 2HG PRO 12 HG1 PRO 12 -4.256 -4.675 -10.510 80 1HD PRO 12 HD2 PRO 12 -1.912 -5.344 -12.043 81 2HD PRO 12 HD1 PRO 12 -2.500 -3.737 -11.685 82 H LYS 13 HN LYS 13 -0.662 -6.998 -7.226 83 HA LYS 13 HA LYS 13 0.417 -9.026 -9.142 84 1HB LYS 13 HB2 LYS 13 1.585 -8.174 -6.477 85 2HB LYS 13 HB1 LYS 13 2.213 -9.461 -7.502 86 1HG LYS 13 HG2 LYS 13 3.082 -8.001 -9.048 87 2HG LYS 13 HG1 LYS 13 1.814 -6.804 -8.779 88 1HD LYS 13 HD2 LYS 13 3.089 -5.691 -7.296 89 2HD LYS 13 HD1 LYS 13 3.393 -7.166 -6.378 90 1HE LYS 13 HE2 LYS 13 4.841 -6.545 -8.958 91 2HE LYS 13 HE1 LYS 13 5.450 -6.027 -7.386 92 1HZ LYS 13 HZ3 LYS 13 5.192 -8.437 -6.710 93 2HZ LYS 13 HZ2 LYS 13 5.020 -8.785 -8.365 94 3HZ LYS 13 HZ1 LYS 13 6.455 -8.083 -7.787 95 HA PRO 14 HA PRO 14 -2.260 -11.655 -6.755 96 1HB PRO 14 HB2 PRO 14 -1.581 -13.997 -8.018 97 2HB PRO 14 HB1 PRO 14 -2.664 -12.783 -8.720 98 1HG PRO 14 HG2 PRO 14 0.153 -13.416 -9.433 99 2HG PRO 14 HG1 PRO 14 -1.114 -12.678 -10.424 100 1HD PRO 14 HD2 PRO 14 1.023 -11.329 -9.168 101 2HD PRO 14 HD1 PRO 14 -0.373 -10.575 -9.901 102 H ALA 15 HN ALA 15 0.806 -11.199 -6.161 103 HA ALA 15 HA ALA 15 0.962 -13.390 -4.163 104 1HB ALA 15 HB1 ALA 15 2.728 -13.025 -6.479 105 2HB ALA 15 HB3 ALA 15 3.599 -13.097 -4.947 106 3HB ALA 15 HB2 ALA 15 2.538 -14.424 -5.421 107 H CYS 16 HN CYS 16 0.769 -12.036 -2.388 108 HA CYS 16 HA CYS 16 2.244 -9.493 -2.307 109 1HB CYS 16 HB2 CYS 16 0.523 -10.868 -0.218 110 2HB CYS 16 HB1 CYS 16 1.190 -9.242 -0.075 111 H THR 17 HN THR 17 4.052 -9.088 -1.019 112 HA THR 17 HA THR 17 5.851 -11.210 -0.477 113 HB THR 17 HB THR 17 7.187 -9.587 0.702 114 HG1 THR 17 HG1 THR 17 6.080 -7.501 1.144 115 1HG2 THR 17 HG23 THR 17 6.072 -9.102 -1.835 116 2HG2 THR 17 HG22 THR 17 6.035 -7.549 -1.000 117 3HG2 THR 17 HG21 THR 17 7.560 -8.416 -1.182 118 H LEU 18 HN LEU 18 6.683 -10.871 2.205 119 HA LEU 18 HA LEU 18 4.246 -11.748 3.685 120 1HB LEU 18 HB2 LEU 18 5.524 -13.473 4.808 121 2HB LEU 18 HB1 LEU 18 5.745 -13.671 3.071 122 HG LEU 18 HG LEU 18 7.723 -11.863 4.228 123 1HD1 LEU 18 HD11 LEU 18 7.193 -13.552 6.122 124 2HD1 LEU 18 HD13 LEU 18 7.952 -14.749 5.072 125 3HD1 LEU 18 HD12 LEU 18 8.880 -13.361 5.642 126 1HD2 LEU 18 HD23 LEU 18 7.665 -14.344 2.517 127 2HD2 LEU 18 HD22 LEU 18 8.146 -12.708 2.067 128 3HD2 LEU 18 HD21 LEU 18 9.196 -13.684 3.094 129 H GLU 19 HN GLU 19 7.302 -10.006 3.768 130 HA GLU 19 HA GLU 19 7.587 -9.513 6.514 131 1HB GLU 19 HB2 GLU 19 8.204 -7.074 5.634 132 2HB GLU 19 HB1 GLU 19 9.248 -8.449 5.277 133 1HG GLU 19 HG2 GLU 19 7.031 -8.034 3.364 134 2HG GLU 19 HG1 GLU 19 8.257 -6.768 3.373 135 H TYR 20 HN TYR 20 6.787 -7.512 7.750 136 HA TYR 20 HA TYR 20 3.980 -6.978 6.892 137 1HB TYR 20 HB2 TYR 20 4.245 -8.218 9.056 138 2HB TYR 20 HB1 TYR 20 5.059 -6.793 9.712 139 HD1 TYR 20 HD2 TYR 20 2.169 -7.017 7.351 140 HD2 TYR 20 HD1 TYR 20 3.534 -5.853 11.255 141 HE1 TYR 20 HE2 TYR 20 -0.022 -5.950 7.792 142 HE2 TYR 20 HE1 TYR 20 1.339 -4.785 11.698 143 HH TYR 20 HH TYR 20 -1.140 -5.200 10.717 144 H ARG 21 HN ARG 21 3.692 -5.013 6.118 145 HA ARG 21 HA ARG 21 4.904 -2.689 7.509 146 1HB ARG 21 HB2 ARG 21 4.913 -2.934 4.485 147 2HB ARG 21 HB1 ARG 21 5.682 -1.684 5.465 148 1HG ARG 21 HG2 ARG 21 6.440 -4.582 5.796 149 2HG ARG 21 HG1 ARG 21 7.175 -3.595 4.532 150 1HD ARG 21 HD2 ARG 21 7.258 -3.122 7.519 151 2HD ARG 21 HD1 ARG 21 8.618 -3.435 6.440 152 HE ARG 21 HE ARG 21 8.072 -1.182 5.391 153 1HH1 ARG 21 HH21 ARG 21 8.584 -1.626 8.606 154 2HH1 ARG 21 HH22 ARG 21 7.801 -0.178 9.146 155 1HH2 ARG 21 HH11 ARG 21 6.395 0.529 6.055 156 2HH2 ARG 21 HH12 ARG 21 6.564 1.044 7.701 157 HA PRO 22 HA PRO 22 0.393 -2.447 6.682 158 1HB PRO 22 HB2 PRO 22 -0.107 -1.065 9.030 159 2HB PRO 22 HB1 PRO 22 -0.123 -2.836 8.879 160 1HG PRO 22 HG2 PRO 22 1.999 -1.053 10.028 161 2HG PRO 22 HG1 PRO 22 1.543 -2.702 10.497 162 1HD PRO 22 HD2 PRO 22 3.778 -2.101 8.965 163 2HD PRO 22 HD1 PRO 22 2.945 -3.672 8.930 164 H LEU 23 HN LEU 23 0.179 -0.945 5.074 165 HA LEU 23 HA LEU 23 1.117 1.830 5.636 166 1HB LEU 23 HB2 LEU 23 0.163 0.704 2.996 167 2HB LEU 23 HB1 LEU 23 1.133 2.154 3.269 168 HG LEU 23 HG LEU 23 2.334 -0.240 4.446 169 1HD1 LEU 23 HD13 LEU 23 1.102 -0.643 1.969 170 2HD1 LEU 23 HD12 LEU 23 2.798 -0.356 1.584 171 3HD1 LEU 23 HD11 LEU 23 2.351 -1.651 2.695 172 1HD2 LEU 23 HD22 LEU 23 3.048 2.235 3.091 173 2HD2 LEU 23 HD21 LEU 23 3.987 1.274 4.233 174 3HD2 LEU 23 HD23 LEU 23 4.009 0.873 2.516 175 H CYS 24 HN CYS 24 -0.389 3.281 6.227 176 HA CYS 24 HA CYS 24 -3.239 2.605 6.036 177 1HB CYS 24 HB2 CYS 24 -2.740 3.750 8.035 178 2HB CYS 24 HB1 CYS 24 -1.632 4.842 7.240 179 H GLY 25 HN GLY 25 -4.668 3.453 4.557 180 1HA GLY 25 HA2 GLY 25 -3.732 4.695 2.137 181 2HA GLY 25 HA1 GLY 25 -5.347 4.547 2.625 182 H SER 26 HN SER 26 -5.195 6.954 1.618 183 HA SER 26 HA SER 26 -4.268 8.788 3.774 184 1HB SER 26 HB2 SER 26 -5.426 10.385 1.865 185 2HB SER 26 HB1 SER 26 -3.726 9.942 1.891 186 HG SER 26 HG SER 26 -5.770 9.148 0.252 187 H ASP 27 HN ASP 27 -6.904 6.964 3.434 188 HA ASP 27 HA ASP 27 -8.748 9.120 4.376 189 1HB ASP 27 HB2 ASP 27 -10.598 7.815 3.572 190 2HB ASP 27 HB1 ASP 27 -9.409 7.869 2.271 191 H ASN 28 HN ASN 28 -7.371 5.974 5.045 192 HA ASN 28 HA ASN 28 -7.032 5.644 7.570 193 1HB ASN 28 HB2 ASN 28 -8.970 6.979 8.254 194 2HB ASN 28 HB1 ASN 28 -10.058 5.823 7.482 195 1HD2 ASN 28 HD22 ASN 28 -10.226 3.989 10.477 196 2HD2 ASN 28 HD21 ASN 28 -11.042 4.656 9.147 197 H LYS 29 HN LYS 29 -7.167 4.093 5.048 198 HA LYS 29 HA LYS 29 -8.437 1.594 6.092 199 1HB LYS 29 HB2 LYS 29 -7.477 1.662 3.275 200 2HB LYS 29 HB1 LYS 29 -8.933 0.956 3.959 201 1HG LYS 29 HG2 LYS 29 -9.790 3.318 4.309 202 2HG LYS 29 HG1 LYS 29 -8.443 3.860 3.308 203 1HD LYS 29 HD2 LYS 29 -10.208 1.656 2.296 204 2HD LYS 29 HD1 LYS 29 -10.786 3.320 2.206 205 1HE LYS 29 HE2 LYS 29 -9.187 3.939 0.669 206 2HE LYS 29 HE1 LYS 29 -8.002 2.782 1.276 207 1HZ LYS 29 HZ3 LYS 29 -9.765 1.082 0.388 208 2HZ LYS 29 HZ2 LYS 29 -10.198 2.380 -0.620 209 3HZ LYS 29 HZ1 LYS 29 -8.613 1.768 -0.653 210 H THR 30 HN THR 30 -6.874 0.518 7.230 211 HA THR 30 HA THR 30 -4.057 0.668 6.518 212 HB THR 30 HB THR 30 -5.609 -1.011 8.500 213 HG1 THR 30 HG1 THR 30 -4.303 0.313 9.920 214 1HG2 THR 30 HG21 THR 30 -3.599 -2.245 7.591 215 2HG2 THR 30 HG23 THR 30 -2.594 -0.918 8.173 216 3HG2 THR 30 HG22 THR 30 -3.508 -1.899 9.317 217 H TYR 31 HN TYR 31 -2.867 -0.779 5.354 218 HA TYR 31 HA TYR 31 -4.287 -3.188 4.295 219 1HB TYR 31 HB2 TYR 31 -2.413 -1.240 2.964 220 2HB TYR 31 HB1 TYR 31 -2.556 -2.896 2.365 221 HD1 TYR 31 HD1 TYR 31 -4.466 0.225 3.066 222 HD2 TYR 31 HD2 TYR 31 -4.496 -3.628 1.176 223 HE1 TYR 31 HE1 TYR 31 -6.572 0.811 1.897 224 HE2 TYR 31 HE2 TYR 31 -6.600 -3.045 0.012 225 HH TYR 31 HH TYR 31 -8.447 -1.540 0.201 226 H GLY 32 HN GLY 32 -3.282 -5.102 4.696 227 1HA GLY 32 HA2 GLY 32 -1.507 -5.560 6.671 228 2HA GLY 32 HA1 GLY 32 -1.518 -6.599 5.262 229 H ASN 33 HN ASN 33 -0.355 -5.253 3.280 230 HA ASN 33 HA ASN 33 1.989 -3.809 4.298 231 1HB ASN 33 HB2 ASN 33 3.575 -5.373 3.075 232 2HB ASN 33 HB1 ASN 33 2.882 -5.988 4.556 233 1HD2 ASN 33 HD22 ASN 33 2.570 -8.494 1.721 234 2HD2 ASN 33 HD21 ASN 33 3.883 -7.581 2.286 235 H LYS 34 HN LYS 34 3.589 -3.805 2.144 236 HA LYS 34 HA LYS 34 2.523 -1.878 0.466 237 1HB LYS 34 HB2 LYS 34 4.515 -2.107 -0.727 238 2HB LYS 34 HB1 LYS 34 4.942 -2.747 0.845 239 1HG LYS 34 HG2 LYS 34 4.561 -5.041 0.047 240 2HG LYS 34 HG1 LYS 34 4.075 -4.418 -1.532 241 1HD LYS 34 HD2 LYS 34 6.716 -3.509 -0.510 242 2HD LYS 34 HD1 LYS 34 6.601 -5.197 -1.010 243 1HE LYS 34 HE2 LYS 34 7.270 -3.836 -2.923 244 2HE LYS 34 HE1 LYS 34 5.638 -4.449 -3.187 245 1HZ LYS 34 HZ3 LYS 34 6.075 -1.820 -1.920 246 2HZ LYS 34 HZ2 LYS 34 6.105 -1.978 -3.612 247 3HZ LYS 34 HZ1 LYS 34 4.706 -2.393 -2.741 248 H CYS 35 HN CYS 35 2.386 -5.416 -0.032 249 HA CYS 35 HA CYS 35 1.458 -5.170 -2.726 250 1HB CYS 35 HB2 CYS 35 2.452 -7.254 -2.077 251 2HB CYS 35 HB1 CYS 35 1.305 -7.449 -0.751 252 H ASN 36 HN ASN 36 -0.247 -5.579 0.369 253 HA ASN 36 HA ASN 36 -2.851 -5.734 -0.903 254 1HB ASN 36 HB2 ASN 36 -1.910 -5.302 1.933 255 2HB ASN 36 HB1 ASN 36 -3.618 -5.205 1.512 256 1HD2 ASN 36 HD22 ASN 36 -1.734 -8.841 1.443 257 2HD2 ASN 36 HD21 ASN 36 -0.819 -7.416 1.535 258 H PHE 37 HN PHE 37 -0.817 -3.167 0.327 259 HA PHE 37 HA PHE 37 -2.866 -1.096 0.208 260 1HB PHE 37 HB2 PHE 37 -0.750 -1.095 1.600 261 2HB PHE 37 HB1 PHE 37 0.130 -0.636 0.235 262 HD1 PHE 37 HD1 PHE 37 -2.828 0.479 2.206 263 HD2 PHE 37 HD2 PHE 37 0.229 1.401 -0.624 264 HE1 PHE 37 HE1 PHE 37 -3.541 2.832 2.244 265 HE2 PHE 37 HE2 PHE 37 -0.454 3.770 -0.629 266 HZ PHE 37 HZ PHE 37 -2.337 4.531 0.819 267 H CYS 38 HN CYS 38 -0.445 -2.412 -1.770 268 HA CYS 38 HA CYS 38 -0.602 -0.246 -3.760 269 1HB CYS 38 HB2 CYS 38 0.887 -2.861 -3.596 270 2HB CYS 38 HB1 CYS 38 0.750 -2.024 -5.138 271 H ASN 39 HN ASN 39 -2.015 -3.397 -3.208 272 HA ASN 39 HA ASN 39 -3.112 -3.725 -5.876 273 1HB ASN 39 HB2 ASN 39 -3.646 -4.995 -3.185 274 2HB ASN 39 HB1 ASN 39 -4.672 -5.352 -4.575 275 1HD2 ASN 39 HD22 ASN 39 -1.754 -7.767 -4.432 276 2HD2 ASN 39 HD21 ASN 39 -2.914 -7.305 -3.282 277 H ALA 40 HN ALA 40 -3.911 -1.894 -3.076 278 HA ALA 40 HA ALA 40 -6.708 -1.481 -3.920 279 1HB ALA 40 HB2 ALA 40 -5.032 -0.447 -1.619 280 2HB ALA 40 HB1 ALA 40 -6.636 0.198 -1.964 281 3HB ALA 40 HB3 ALA 40 -6.441 -1.504 -1.543 282 H VAL 41 HN VAL 41 -3.569 0.066 -3.966 283 HA VAL 41 HA VAL 41 -4.447 2.659 -4.893 284 HB VAL 41 HB VAL 41 -1.788 1.228 -5.254 285 1HG1 VAL 41 HG13 VAL 41 -2.173 3.119 -6.830 286 2HG1 VAL 41 HG12 VAL 41 -2.464 4.177 -5.449 287 3HG1 VAL 41 HG11 VAL 41 -0.875 3.448 -5.683 288 1HG2 VAL 41 HG23 VAL 41 -2.961 2.009 -2.896 289 2HG2 VAL 41 HG22 VAL 41 -1.220 1.895 -3.155 290 3HG2 VAL 41 HG21 VAL 41 -2.037 3.449 -3.329 291 H VAL 42 HN VAL 42 -3.650 -0.401 -6.390 292 HA VAL 42 HA VAL 42 -3.754 0.661 -9.119 293 HB VAL 42 HB VAL 42 -3.485 -1.714 -9.774 294 1HG1 VAL 42 HG11 VAL 42 -1.647 -0.128 -8.452 295 2HG1 VAL 42 HG13 VAL 42 -1.559 -1.655 -7.573 296 3HG1 VAL 42 HG12 VAL 42 -1.275 -1.622 -9.313 297 1HG2 VAL 42 HG21 VAL 42 -4.137 -2.104 -6.885 298 2HG2 VAL 42 HG23 VAL 42 -4.649 -3.048 -8.282 299 3HG2 VAL 42 HG22 VAL 42 -3.014 -3.227 -7.646 300 H GLU 43 HN GLU 43 -5.872 -0.983 -6.852 301 HA GLU 43 HA GLU 43 -7.969 -1.293 -8.919 302 1HB GLU 43 HB2 GLU 43 -7.335 -2.850 -6.758 303 2HB GLU 43 HB1 GLU 43 -8.641 -1.877 -6.106 304 1HG GLU 43 HG2 GLU 43 -9.607 -2.531 -8.597 305 2HG GLU 43 HG1 GLU 43 -8.732 -3.992 -8.137 306 H SER 44 HN SER 44 -6.919 1.322 -7.498 307 HA SER 44 HA SER 44 -9.672 2.395 -7.054 308 1HB SER 44 HB2 SER 44 -8.817 2.121 -4.831 309 2HB SER 44 HB1 SER 44 -7.244 2.770 -5.286 310 HG SER 44 HG SER 44 -9.545 4.324 -5.680 311 H ASN 45 HN ASN 45 -7.151 2.538 -9.030 312 HA ASN 45 HA ASN 45 -6.455 4.168 -10.570 313 1HB ASN 45 HB2 ASN 45 -8.962 5.241 -9.494 314 2HB ASN 45 HB1 ASN 45 -7.818 6.500 -9.931 315 1HD2 ASN 45 HD22 ASN 45 -7.878 5.692 -13.414 316 2HD2 ASN 45 HD21 ASN 45 -6.916 6.381 -12.200 317 H GLY 46 HN GLY 46 -5.740 4.018 -7.492 318 1HA GLY 46 HA2 GLY 46 -3.912 4.977 -6.332 319 2HA GLY 46 HA1 GLY 46 -3.729 6.140 -7.647 320 H THR 47 HN THR 47 -6.943 5.968 -6.600 321 HA THR 47 HA THR 47 -6.763 8.633 -5.430 322 HB THR 47 HB THR 47 -9.009 6.709 -6.032 323 HG1 THR 47 HG1 THR 47 -8.794 7.821 -7.791 324 1HG2 THR 47 HG23 THR 47 -9.010 9.169 -4.329 325 2HG2 THR 47 HG22 THR 47 -10.415 8.812 -5.334 326 3HG2 THR 47 HG21 THR 47 -9.891 7.657 -4.109 327 H LEU 48 HN LEU 48 -6.171 5.603 -4.216 328 HA LEU 48 HA LEU 48 -7.515 5.886 -1.638 329 1HB LEU 48 HB2 LEU 48 -7.170 3.635 -2.106 330 2HB LEU 48 HB1 LEU 48 -5.617 3.932 -2.882 331 HG LEU 48 HG LEU 48 -4.505 4.192 -0.788 332 1HD1 LEU 48 HD13 LEU 48 -7.199 4.869 0.133 333 2HD1 LEU 48 HD12 LEU 48 -6.352 3.795 1.245 334 3HD1 LEU 48 HD11 LEU 48 -5.639 5.341 0.797 335 1HD2 LEU 48 HD21 LEU 48 -5.495 1.840 -1.512 336 2HD2 LEU 48 HD23 LEU 48 -4.678 2.030 0.038 337 3HD2 LEU 48 HD22 LEU 48 -6.440 2.030 -0.034 338 H THR 49 HN THR 49 -4.169 5.969 -2.706 339 HA THR 49 HA THR 49 -2.259 6.971 -1.877 340 HB THR 49 HB THR 49 -3.195 9.137 -0.436 341 HG1 THR 49 HG1 THR 49 -5.012 9.815 -1.404 342 1HG2 THR 49 HG21 THR 49 -1.552 8.876 -2.424 343 2HG2 THR 49 HG23 THR 49 -2.970 9.209 -3.420 344 3HG2 THR 49 HG22 THR 49 -2.424 10.398 -2.237 345 H LEU 50 HN LEU 50 -1.243 7.725 0.256 346 HA LEU 50 HA LEU 50 -2.328 6.101 2.487 347 1HB LEU 50 HB2 LEU 50 -0.289 5.191 1.586 348 2HB LEU 50 HB1 LEU 50 0.462 6.780 1.520 349 HG LEU 50 HG LEU 50 -0.349 6.261 4.210 350 1HD1 LEU 50 HD12 LEU 50 0.549 3.962 2.684 351 2HD1 LEU 50 HD11 LEU 50 1.628 4.316 4.033 352 3HD1 LEU 50 HD13 LEU 50 -0.088 4.034 4.326 353 1HD2 LEU 50 HD21 LEU 50 1.678 7.527 2.897 354 2HD2 LEU 50 HD23 LEU 50 1.744 7.116 4.611 355 3HD2 LEU 50 HD22 LEU 50 2.500 6.057 3.420 356 H SER 51 HN SER 51 -1.983 6.976 4.656 357 HA SER 51 HA SER 51 -1.845 9.950 4.664 358 1HB SER 51 HB2 SER 51 -3.700 8.101 5.883 359 2HB SER 51 HB1 SER 51 -2.825 8.911 7.122 360 HG SER 51 HG SER 51 -4.474 10.251 6.652 361 H HIS 52 HN HIS 52 -0.566 6.975 5.906 362 HA HIS 52 HA HIS 52 1.873 8.202 6.798 363 1HB HIS 52 HB2 HIS 52 1.630 7.877 9.210 364 2HB HIS 52 HB1 HIS 52 0.354 8.952 8.636 365 HD1 HIS 52 HD1 HIS 52 0.658 6.319 10.892 366 HD2 HIS 52 HD2 HIS 52 -1.973 6.966 7.718 367 HE1 HIS 52 HE1 HIS 52 -1.353 4.836 11.308 368 H PHE 53 HN PHE 53 3.434 6.583 7.102 369 HA PHE 53 HA PHE 53 2.701 3.916 6.245 370 1HB PHE 53 HB2 PHE 53 5.273 5.105 7.306 371 2HB PHE 53 HB1 PHE 53 5.119 3.410 6.838 372 HD1 PHE 53 HD2 PHE 53 4.476 6.866 5.549 373 HD2 PHE 53 HD1 PHE 53 5.426 2.787 4.594 374 HE1 PHE 53 HE2 PHE 53 4.774 7.494 3.171 375 HE2 PHE 53 HE1 PHE 53 5.725 3.416 2.213 376 HZ PHE 53 HZ PHE 53 5.398 5.770 1.501 377 H GLY 54 HN GLY 54 1.663 2.561 7.576 378 1HA GLY 54 HA2 GLY 54 2.473 1.270 9.782 379 2HA GLY 54 HA1 GLY 54 1.928 2.792 10.478 380 H LYS 55 HN LYS 55 0.451 0.967 11.419 381 HA LYS 55 HA LYS 55 -1.781 0.258 9.663 382 1HB LYS 55 HB2 LYS 55 -2.343 -0.233 12.458 383 2HB LYS 55 HB1 LYS 55 -2.188 -1.380 11.141 384 1HG LYS 55 HG2 LYS 55 -0.539 -1.998 12.706 385 2HG LYS 55 HG1 LYS 55 0.351 -1.210 11.441 386 1HD LYS 55 HD2 LYS 55 1.220 0.087 13.102 387 2HD LYS 55 HD1 LYS 55 -0.362 0.860 13.188 388 1HE LYS 55 HE2 LYS 55 -1.097 -0.796 14.854 389 2HE LYS 55 HE1 LYS 55 0.470 -1.601 14.754 390 1HZ LYS 55 HZ3 LYS 55 0.324 1.272 15.382 391 2HZ LYS 55 HZ2 LYS 55 0.054 0.124 16.606 392 3HZ LYS 55 HZ1 LYS 55 1.535 0.152 15.774 393 H CYS 56 HN CYS 56 -2.993 2.039 9.173 394 HA CYS 56 HA CYS 56 -3.422 4.359 10.623 395 1HB CYS 56 HB2 CYS 56 -4.597 3.163 8.369 396 2HB CYS 56 HB1 CYS 56 -5.939 3.492 9.464 No H/Q in entry = 396 Start of MODEL 20 Raw file had 401 H/Q atoms Start of MODEL 20 1 1H LEU 1 HT3 LEU 1 8.273 13.067 8.669 2 2H LEU 1 HT2 LEU 1 8.255 14.137 9.989 3 3H LEU 1 HT1 LEU 1 7.627 12.566 10.156 4 HA LEU 1 HA LEU 1 5.634 13.371 9.675 5 1HB LEU 1 HB2 LEU 1 7.193 15.707 9.853 6 2HB LEU 1 HB1 LEU 1 6.262 15.881 8.365 7 HG LEU 1 HG LEU 1 4.535 14.791 10.366 8 1HD1 LEU 1 HD13 LEU 1 6.334 17.026 11.254 9 2HD1 LEU 1 HD12 LEU 1 4.658 17.000 11.799 10 3HD1 LEU 1 HD11 LEU 1 5.729 15.651 12.177 11 1HD2 LEU 1 HD21 LEU 1 4.284 16.440 8.276 12 2HD2 LEU 1 HD23 LEU 1 3.128 16.464 9.608 13 3HD2 LEU 1 HD22 LEU 1 4.419 17.663 9.539 14 H ALA 2 HN ALA 2 4.540 14.677 7.544 15 HA ALA 2 HA ALA 2 3.876 14.181 5.345 16 1HB ALA 2 HB3 ALA 2 6.883 14.445 5.123 17 2HB ALA 2 HB2 ALA 2 5.839 14.257 3.715 18 3HB ALA 2 HB1 ALA 2 5.660 15.663 4.763 19 H ALA 3 HN ALA 3 6.742 12.520 4.399 20 HA ALA 3 HA ALA 3 6.933 10.301 3.620 21 1HB ALA 3 HB1 ALA 3 5.884 9.878 6.433 22 2HB ALA 3 HB3 ALA 3 6.665 8.641 5.448 23 3HB ALA 3 HB2 ALA 3 7.577 10.057 5.971 24 H VAL 4 HN VAL 4 4.832 11.091 2.325 25 HA VAL 4 HA VAL 4 2.791 8.961 2.780 26 HB VAL 4 HB VAL 4 1.708 10.933 3.579 27 1HG1 VAL 4 HG12 VAL 4 3.495 12.431 2.484 28 2HG1 VAL 4 HG11 VAL 4 2.464 12.403 1.053 29 3HG1 VAL 4 HG13 VAL 4 1.853 13.071 2.566 30 1HG2 VAL 4 HG22 VAL 4 0.856 9.626 1.227 31 2HG2 VAL 4 HG21 VAL 4 -0.143 10.552 2.348 32 3HG2 VAL 4 HG23 VAL 4 0.574 11.345 0.945 33 H SER 5 HN SER 5 4.396 8.079 1.071 34 HA SER 5 HA SER 5 3.126 8.283 -1.517 35 1HB SER 5 HB2 SER 5 5.790 9.004 -2.183 36 2HB SER 5 HB1 SER 5 4.321 9.939 -2.450 37 HG SER 5 HG SER 5 6.113 9.985 -0.270 38 H VAL 6 HN VAL 6 3.092 6.013 -1.407 39 HA VAL 6 HA VAL 6 5.652 4.572 -1.081 40 HB VAL 6 HB VAL 6 3.315 3.889 -0.114 41 1HG1 VAL 6 HG12 VAL 6 3.149 2.758 -2.922 42 2HG1 VAL 6 HG11 VAL 6 2.058 2.369 -1.594 43 3HG1 VAL 6 HG13 VAL 6 2.098 4.005 -2.249 44 1HG2 VAL 6 HG22 VAL 6 5.656 2.490 -0.757 45 2HG2 VAL 6 HG21 VAL 6 4.392 1.968 0.357 46 3HG2 VAL 6 HG23 VAL 6 4.344 1.461 -1.331 47 H ASP 7 HN ASP 7 5.284 2.430 -2.856 48 HA ASP 7 HA ASP 7 5.033 3.728 -5.526 49 1HB ASP 7 HB2 ASP 7 7.431 3.717 -4.903 50 2HB ASP 7 HB1 ASP 7 7.353 1.971 -4.674 51 H CYS 8 HN CYS 8 3.504 2.566 -6.573 52 HA CYS 8 HA CYS 8 3.664 -0.411 -6.426 53 1HB CYS 8 HB2 CYS 8 1.025 1.058 -6.530 54 2HB CYS 8 HB1 CYS 8 1.312 -0.642 -6.166 55 H SER 9 HN SER 9 4.819 1.065 -8.475 56 HA SER 9 HA SER 9 2.914 1.321 -10.687 57 1HB SER 9 HB2 SER 9 5.637 2.133 -10.147 58 2HB SER 9 HB1 SER 9 5.538 1.334 -11.714 59 HG SER 9 HG SER 9 5.073 3.560 -11.879 60 H GLU 10 HN GLU 10 4.004 -1.305 -9.227 61 HA GLU 10 HA GLU 10 4.305 -2.853 -11.773 62 1HB GLU 10 HB2 GLU 10 5.491 -4.558 -10.352 63 2HB GLU 10 HB1 GLU 10 6.346 -3.020 -10.462 64 1HG GLU 10 HG2 GLU 10 4.396 -3.474 -8.222 65 2HG GLU 10 HG1 GLU 10 6.022 -4.147 -8.111 66 H TYR 11 HN TYR 11 2.327 -2.170 -9.162 67 HA TYR 11 HA TYR 11 1.129 -4.782 -8.790 68 1HB TYR 11 HB2 TYR 11 0.614 -1.963 -7.862 69 2HB TYR 11 HB1 TYR 11 -0.563 -3.221 -7.524 70 HD1 TYR 11 HD2 TYR 11 2.882 -2.062 -6.950 71 HD2 TYR 11 HD1 TYR 11 -0.026 -5.080 -6.003 72 HE1 TYR 11 HE2 TYR 11 4.323 -2.870 -5.104 73 HE2 TYR 11 HE1 TYR 11 1.427 -5.890 -4.151 74 HH TYR 11 HH TYR 11 3.311 -5.607 -3.047 75 HA PRO 12 HA PRO 12 -1.048 -4.847 -7.903 76 1HB PRO 12 HB2 PRO 12 -3.161 -6.506 -8.471 77 2HB PRO 12 HB1 PRO 12 -3.346 -4.795 -8.051 78 1HG PRO 12 HG2 PRO 12 -3.726 -6.107 -10.672 79 2HG PRO 12 HG1 PRO 12 -4.284 -4.516 -10.130 80 1HD PRO 12 HD2 PRO 12 -1.992 -5.134 -11.763 81 2HD PRO 12 HD1 PRO 12 -2.556 -3.536 -11.312 82 H LYS 13 HN LYS 13 -1.047 -7.181 -7.115 83 HA LYS 13 HA LYS 13 0.199 -9.026 -9.102 84 1HB LYS 13 HB2 LYS 13 1.324 -9.282 -6.411 85 2HB LYS 13 HB1 LYS 13 2.151 -9.173 -7.962 86 1HG LYS 13 HG2 LYS 13 1.434 -6.635 -7.823 87 2HG LYS 13 HG1 LYS 13 1.329 -6.975 -6.095 88 1HD LYS 13 HD2 LYS 13 3.567 -6.177 -6.570 89 2HD LYS 13 HD1 LYS 13 3.664 -7.901 -6.203 90 1HE LYS 13 HE2 LYS 13 3.164 -7.502 -9.026 91 2HE LYS 13 HE1 LYS 13 4.600 -6.609 -8.526 92 1HZ LYS 13 HZ1 LYS 13 4.943 -8.930 -7.246 93 2HZ LYS 13 HZ3 LYS 13 4.146 -9.465 -8.644 94 3HZ LYS 13 HZ2 LYS 13 5.593 -8.587 -8.778 95 HA PRO 14 HA PRO 14 -2.598 -11.874 -7.211 96 1HB PRO 14 HB2 PRO 14 -1.515 -14.174 -8.256 97 2HB PRO 14 HB1 PRO 14 -2.511 -13.047 -9.193 98 1HG PRO 14 HG2 PRO 14 0.440 -13.465 -9.281 99 2HG PRO 14 HG1 PRO 14 -0.647 -12.870 -10.546 100 1HD PRO 14 HD2 PRO 14 1.060 -11.281 -8.972 101 2HD PRO 14 HD1 PRO 14 -0.267 -10.693 -9.955 102 H ALA 15 HN ALA 15 0.289 -11.233 -6.038 103 HA ALA 15 HA ALA 15 0.079 -13.193 -3.860 104 1HB ALA 15 HB2 ALA 15 2.404 -13.101 -5.783 105 2HB ALA 15 HB1 ALA 15 2.612 -13.667 -4.126 106 3HB ALA 15 HB3 ALA 15 1.508 -14.509 -5.214 107 H CYS 16 HN CYS 16 0.584 -12.146 -1.976 108 HA CYS 16 HA CYS 16 1.926 -9.495 -2.213 109 1HB CYS 16 HB2 CYS 16 0.193 -10.674 -0.020 110 2HB CYS 16 HB1 CYS 16 0.961 -9.089 0.060 111 H THR 17 HN THR 17 3.974 -9.279 -1.436 112 HA THR 17 HA THR 17 5.563 -11.401 -0.527 113 HB THR 17 HB THR 17 6.982 -9.556 0.556 114 HG1 THR 17 HG1 THR 17 6.289 -7.450 0.024 115 1HG2 THR 17 HG23 THR 17 6.093 -9.325 -2.330 116 2HG2 THR 17 HG22 THR 17 7.525 -8.536 -1.669 117 3HG2 THR 17 HG21 THR 17 7.427 -10.296 -1.710 118 H LEU 18 HN LEU 18 6.583 -11.373 1.839 119 HA LEU 18 HA LEU 18 4.249 -11.519 3.670 120 1HB LEU 18 HB2 LEU 18 5.841 -12.815 5.142 121 2HB LEU 18 HB1 LEU 18 5.532 -13.563 3.576 122 HG LEU 18 HG LEU 18 7.732 -11.737 3.308 123 1HD1 LEU 18 HD12 LEU 18 7.654 -12.602 5.900 124 2HD1 LEU 18 HD11 LEU 18 8.596 -13.888 5.146 125 3HD1 LEU 18 HD13 LEU 18 9.143 -12.214 5.036 126 1HD2 LEU 18 HD22 LEU 18 6.944 -14.088 2.224 127 2HD2 LEU 18 HD21 LEU 18 8.604 -13.502 2.123 128 3HD2 LEU 18 HD23 LEU 18 8.160 -14.682 3.356 129 H GLU 19 HN GLU 19 7.052 -9.601 3.056 130 HA GLU 19 HA GLU 19 7.806 -8.629 5.555 131 1HB GLU 19 HB2 GLU 19 7.327 -7.079 2.991 132 2HB GLU 19 HB1 GLU 19 8.131 -6.400 4.407 133 1HG GLU 19 HG2 GLU 19 10.070 -7.403 3.857 134 2HG GLU 19 HG1 GLU 19 9.274 -8.974 3.756 135 H TYR 20 HN TYR 20 6.696 -7.596 7.195 136 HA TYR 20 HA TYR 20 3.876 -6.922 6.637 137 1HB TYR 20 HB2 TYR 20 4.539 -8.319 8.633 138 2HB TYR 20 HB1 TYR 20 5.273 -6.867 9.317 139 HD1 TYR 20 HD2 TYR 20 2.150 -7.171 7.277 140 HD2 TYR 20 HD1 TYR 20 3.855 -6.299 11.125 141 HE1 TYR 20 HE2 TYR 20 -0.069 -6.418 8.085 142 HE2 TYR 20 HE1 TYR 20 1.635 -5.547 11.935 143 HH TYR 20 HH TYR 20 -1.258 -5.817 9.888 144 H ARG 21 HN ARG 21 4.344 -4.981 5.420 145 HA ARG 21 HA ARG 21 5.149 -2.672 7.147 146 1HB ARG 21 HB2 ARG 21 5.032 -2.518 4.146 147 2HB ARG 21 HB1 ARG 21 6.047 -1.607 5.268 148 1HG ARG 21 HG2 ARG 21 7.192 -3.820 5.819 149 2HG ARG 21 HG1 ARG 21 6.353 -4.494 4.422 150 1HD ARG 21 HD2 ARG 21 8.217 -2.102 4.370 151 2HD ARG 21 HD1 ARG 21 8.613 -3.724 3.801 152 HE ARG 21 HE ARG 21 6.287 -2.965 2.418 153 1HH1 ARG 21 HH11 ARG 21 8.991 -3.649 1.195 154 2HH1 ARG 21 HH12 ARG 21 9.352 -2.188 0.338 155 1HH2 ARG 21 HH21 ARG 21 6.967 -0.306 2.009 156 2HH2 ARG 21 HH22 ARG 21 8.205 -0.296 0.798 157 HA PRO 22 HA PRO 22 0.618 -2.483 6.531 158 1HB PRO 22 HB2 PRO 22 0.206 -1.159 8.934 159 2HB PRO 22 HB1 PRO 22 0.240 -2.932 8.749 160 1HG PRO 22 HG2 PRO 22 2.355 -1.096 9.817 161 2HG PRO 22 HG1 PRO 22 1.995 -2.773 10.265 162 1HD PRO 22 HD2 PRO 22 4.110 -2.025 8.622 163 2HD PRO 22 HD1 PRO 22 3.364 -3.639 8.616 164 H LEU 23 HN LEU 23 0.167 -0.886 5.004 165 HA LEU 23 HA LEU 23 1.014 1.888 5.732 166 1HB LEU 23 HB2 LEU 23 -0.081 1.104 3.050 167 2HB LEU 23 HB1 LEU 23 1.037 2.407 3.457 168 HG LEU 23 HG LEU 23 1.831 -0.456 3.918 169 1HD1 LEU 23 HD11 LEU 23 1.621 1.037 1.342 170 2HD1 LEU 23 HD13 LEU 23 2.980 -0.060 1.587 171 3HD1 LEU 23 HD12 LEU 23 1.327 -0.669 1.679 172 1HD2 LEU 23 HD22 LEU 23 3.024 1.897 4.551 173 2HD2 LEU 23 HD21 LEU 23 3.926 0.427 4.182 174 3HD2 LEU 23 HD23 LEU 23 3.680 1.645 2.932 175 H CYS 24 HN CYS 24 -0.613 2.998 6.744 176 HA CYS 24 HA CYS 24 -3.398 2.170 6.279 177 1HB CYS 24 HB2 CYS 24 -1.996 3.675 8.297 178 2HB CYS 24 HB1 CYS 24 -3.345 4.626 7.702 179 H GLY 25 HN GLY 25 -4.631 3.015 4.676 180 1HA GLY 25 HA2 GLY 25 -3.508 4.852 2.835 181 2HA GLY 25 HA1 GLY 25 -5.176 4.410 2.856 182 H SER 26 HN SER 26 -5.457 6.759 2.313 183 HA SER 26 HA SER 26 -5.117 8.598 4.605 184 1HB SER 26 HB2 SER 26 -4.766 9.243 2.132 185 2HB SER 26 HB1 SER 26 -6.521 9.207 1.991 186 HG SER 26 HG SER 26 -6.581 11.050 2.981 187 H ASP 27 HN ASP 27 -7.197 6.223 3.850 188 HA ASP 27 HA ASP 27 -9.637 7.665 4.747 189 1HB ASP 27 HB2 ASP 27 -10.567 5.205 4.196 190 2HB ASP 27 HB1 ASP 27 -10.368 6.427 2.941 191 H ASN 28 HN ASN 28 -7.088 5.875 5.945 192 HA ASN 28 HA ASN 28 -6.733 5.274 8.196 193 1HB ASN 28 HB2 ASN 28 -9.718 5.109 8.611 194 2HB ASN 28 HB1 ASN 28 -8.454 5.353 9.816 195 1HD2 ASN 28 HD22 ASN 28 -10.178 8.588 8.370 196 2HD2 ASN 28 HD21 ASN 28 -10.874 7.042 8.451 197 H LYS 29 HN LYS 29 -7.506 3.555 5.751 198 HA LYS 29 HA LYS 29 -8.316 1.097 7.218 199 1HB LYS 29 HB2 LYS 29 -7.821 1.034 4.262 200 2HB LYS 29 HB1 LYS 29 -9.036 0.213 5.227 201 1HG LYS 29 HG2 LYS 29 -10.412 2.109 5.385 202 2HG LYS 29 HG1 LYS 29 -9.121 3.197 4.893 203 1HD LYS 29 HD2 LYS 29 -9.305 2.636 2.649 204 2HD LYS 29 HD1 LYS 29 -9.965 1.039 3.000 205 1HE LYS 29 HE2 LYS 29 -11.854 2.761 4.082 206 2HE LYS 29 HE1 LYS 29 -11.363 3.575 2.597 207 1HZ LYS 29 HZ3 LYS 29 -11.661 0.799 2.147 208 2HZ LYS 29 HZ2 LYS 29 -13.081 1.426 2.838 209 3HZ LYS 29 HZ1 LYS 29 -12.466 2.093 1.403 210 H THR 30 HN THR 30 -6.707 -0.155 7.950 211 HA THR 30 HA THR 30 -3.954 0.308 7.109 212 HB THR 30 HB THR 30 -5.146 -1.760 8.971 213 HG1 THR 30 HG1 THR 30 -5.335 0.418 9.633 214 1HG2 THR 30 HG22 THR 30 -2.582 -1.656 7.770 215 2HG2 THR 30 HG21 THR 30 -2.375 -1.130 9.440 216 3HG2 THR 30 HG23 THR 30 -3.104 -2.697 9.093 217 H TYR 31 HN TYR 31 -2.868 -0.757 5.570 218 HA TYR 31 HA TYR 31 -4.104 -3.200 4.388 219 1HB TYR 31 HB2 TYR 31 -2.039 -1.241 3.349 220 2HB TYR 31 HB1 TYR 31 -2.446 -2.741 2.517 221 HD1 TYR 31 HD1 TYR 31 -3.828 0.486 3.745 222 HD2 TYR 31 HD2 TYR 31 -4.471 -2.966 1.274 223 HE1 TYR 31 HE1 TYR 31 -5.821 1.573 2.747 224 HE2 TYR 31 HE2 TYR 31 -6.460 -1.880 0.271 225 HH TYR 31 HH TYR 31 -8.064 -0.144 0.799 226 H GLY 32 HN GLY 32 -3.206 -5.105 4.975 227 1HA GLY 32 HA2 GLY 32 -1.393 -5.693 6.847 228 2HA GLY 32 HA1 GLY 32 -1.450 -6.670 5.388 229 H ASN 33 HN ASN 33 -0.269 -5.345 3.459 230 HA ASN 33 HA ASN 33 2.135 -4.013 4.528 231 1HB ASN 33 HB2 ASN 33 3.674 -5.461 3.252 232 2HB ASN 33 HB1 ASN 33 2.797 -6.358 4.465 233 1HD2 ASN 33 HD22 ASN 33 2.494 -8.470 1.503 234 2HD2 ASN 33 HD21 ASN 33 3.649 -8.066 2.678 235 H LYS 34 HN LYS 34 3.613 -3.978 2.207 236 HA LYS 34 HA LYS 34 2.479 -1.827 0.793 237 1HB LYS 34 HB2 LYS 34 4.419 -1.987 -0.535 238 2HB LYS 34 HB1 LYS 34 4.922 -2.649 1.006 239 1HG LYS 34 HG2 LYS 34 4.579 -4.930 0.181 240 2HG LYS 34 HG1 LYS 34 3.973 -4.303 -1.354 241 1HD LYS 34 HD2 LYS 34 6.685 -3.443 -0.402 242 2HD LYS 34 HD1 LYS 34 6.496 -5.031 -1.148 243 1HE LYS 34 HE2 LYS 34 6.694 -3.956 -3.130 244 2HE LYS 34 HE1 LYS 34 5.054 -3.374 -2.836 245 1HZ LYS 34 HZ1 LYS 34 5.988 -1.452 -1.695 246 2HZ LYS 34 HZ3 LYS 34 7.559 -2.008 -2.008 247 3HZ LYS 34 HZ2 LYS 34 6.551 -1.544 -3.295 248 H CYS 35 HN CYS 35 2.292 -5.324 0.169 249 HA CYS 35 HA CYS 35 1.292 -5.015 -2.511 250 1HB CYS 35 HB2 CYS 35 2.262 -7.136 -1.880 251 2HB CYS 35 HB1 CYS 35 1.109 -7.317 -0.558 252 H ASN 36 HN ASN 36 -0.241 -5.267 0.670 253 HA ASN 36 HA ASN 36 -2.928 -5.450 -0.399 254 1HB ASN 36 HB2 ASN 36 -1.781 -4.780 2.311 255 2HB ASN 36 HB1 ASN 36 -3.511 -4.637 1.994 256 1HD2 ASN 36 HD22 ASN 36 -1.816 -8.392 1.874 257 2HD2 ASN 36 HD21 ASN 36 -0.850 -7.041 1.534 258 H PHE 37 HN PHE 37 -0.866 -2.795 0.747 259 HA PHE 37 HA PHE 37 -2.831 -0.710 0.448 260 1HB PHE 37 HB2 PHE 37 -0.597 -0.508 1.636 261 2HB PHE 37 HB1 PHE 37 0.151 -0.384 0.150 262 HD1 PHE 37 HD1 PHE 37 -2.891 1.139 1.669 263 HD2 PHE 37 HD2 PHE 37 0.622 1.565 -0.711 264 HE1 PHE 37 HE1 PHE 37 -3.497 3.517 1.229 265 HE2 PHE 37 HE2 PHE 37 0.048 3.933 -1.169 266 HZ PHE 37 HZ PHE 37 -2.018 4.914 -0.196 267 H CYS 38 HN CYS 38 -0.468 -2.160 -1.574 268 HA CYS 38 HA CYS 38 -0.778 -0.258 -3.757 269 1HB CYS 38 HB2 CYS 38 0.532 -2.988 -3.634 270 2HB CYS 38 HB1 CYS 38 0.522 -1.979 -5.078 271 H ASN 39 HN ASN 39 -2.297 -3.292 -2.856 272 HA ASN 39 HA ASN 39 -3.495 -3.860 -5.414 273 1HB ASN 39 HB2 ASN 39 -4.100 -4.644 -2.566 274 2HB ASN 39 HB1 ASN 39 -5.255 -5.025 -3.843 275 1HD2 ASN 39 HD22 ASN 39 -2.530 -7.704 -3.415 276 2HD2 ASN 39 HD21 ASN 39 -3.385 -6.838 -2.232 277 H ALA 40 HN ALA 40 -4.072 -1.535 -2.946 278 HA ALA 40 HA ALA 40 -6.801 -0.929 -3.888 279 1HB ALA 40 HB2 ALA 40 -5.249 -0.428 -1.503 280 2HB ALA 40 HB1 ALA 40 -5.854 1.099 -2.147 281 3HB ALA 40 HB3 ALA 40 -6.980 -0.200 -1.754 282 H VAL 41 HN VAL 41 -3.576 0.549 -3.800 283 HA VAL 41 HA VAL 41 -4.233 2.962 -5.173 284 HB VAL 41 HB VAL 41 -1.638 1.387 -5.277 285 1HG1 VAL 41 HG11 VAL 41 -2.496 4.080 -6.166 286 2HG1 VAL 41 HG13 VAL 41 -0.951 4.007 -5.317 287 3HG1 VAL 41 HG12 VAL 41 -1.202 3.048 -6.777 288 1HG2 VAL 41 HG22 VAL 41 -2.809 2.152 -2.983 289 2HG2 VAL 41 HG21 VAL 41 -1.062 2.229 -3.211 290 3HG2 VAL 41 HG23 VAL 41 -2.043 3.682 -3.413 291 H VAL 42 HN VAL 42 -3.757 -0.305 -6.223 292 HA VAL 42 HA VAL 42 -3.589 0.436 -9.075 293 HB VAL 42 HB VAL 42 -3.356 -2.017 -9.416 294 1HG1 VAL 42 HG13 VAL 42 -1.558 -0.244 -8.285 295 2HG1 VAL 42 HG12 VAL 42 -1.473 -1.641 -7.214 296 3HG1 VAL 42 HG11 VAL 42 -1.157 -1.832 -8.937 297 1HG2 VAL 42 HG22 VAL 42 -4.267 -2.005 -6.615 298 2HG2 VAL 42 HG21 VAL 42 -4.389 -3.274 -7.830 299 3HG2 VAL 42 HG23 VAL 42 -2.889 -3.058 -6.929 300 H GLU 43 HN GLU 43 -5.889 -0.869 -6.764 301 HA GLU 43 HA GLU 43 -7.817 -1.517 -8.907 302 1HB GLU 43 HB2 GLU 43 -7.470 -2.661 -6.490 303 2HB GLU 43 HB1 GLU 43 -8.685 -1.473 -6.060 304 1HG GLU 43 HG2 GLU 43 -10.149 -2.277 -7.859 305 2HG GLU 43 HG1 GLU 43 -8.929 -3.460 -8.331 306 H SER 44 HN SER 44 -6.783 1.293 -7.930 307 HA SER 44 HA SER 44 -9.500 2.529 -8.036 308 1HB SER 44 HB2 SER 44 -8.871 2.729 -5.730 309 2HB SER 44 HB1 SER 44 -7.228 3.204 -6.152 310 HG SER 44 HG SER 44 -9.557 4.679 -6.076 311 H ASN 45 HN ASN 45 -7.158 2.058 -9.950 312 HA ASN 45 HA ASN 45 -6.159 3.250 -11.703 313 1HB ASN 45 HB2 ASN 45 -8.314 5.155 -10.800 314 2HB ASN 45 HB1 ASN 45 -7.163 5.630 -12.050 315 1HD2 ASN 45 HD22 ASN 45 -9.416 4.113 -14.337 316 2HD2 ASN 45 HD21 ASN 45 -8.739 5.571 -13.790 317 H GLY 46 HN GLY 46 -5.385 3.524 -8.736 318 1HA GLY 46 HA2 GLY 46 -3.586 4.523 -7.623 319 2HA GLY 46 HA1 GLY 46 -3.116 5.256 -9.152 320 H THR 47 HN THR 47 -6.313 5.732 -7.821 321 HA THR 47 HA THR 47 -5.721 8.627 -7.574 322 HB THR 47 HB THR 47 -8.117 8.936 -7.526 323 HG1 THR 47 HG1 THR 47 -9.242 6.696 -7.753 324 1HG2 THR 47 HG23 THR 47 -6.773 7.454 -9.591 325 2HG2 THR 47 HG22 THR 47 -8.455 6.932 -9.500 326 3HG2 THR 47 HG21 THR 47 -8.072 8.636 -9.752 327 H LEU 48 HN LEU 48 -5.815 5.880 -5.609 328 HA LEU 48 HA LEU 48 -6.874 7.149 -3.228 329 1HB LEU 48 HB2 LEU 48 -7.265 4.859 -3.241 330 2HB LEU 48 HB1 LEU 48 -5.724 4.495 -4.008 331 HG LEU 48 HG LEU 48 -5.227 5.701 -1.449 332 1HD1 LEU 48 HD13 LEU 48 -7.387 3.669 -1.594 333 2HD1 LEU 48 HD12 LEU 48 -6.219 3.549 -0.277 334 3HD1 LEU 48 HD11 LEU 48 -7.180 5.015 -0.474 335 1HD2 LEU 48 HD21 LEU 48 -4.702 3.097 -2.841 336 2HD2 LEU 48 HD23 LEU 48 -3.550 4.315 -2.292 337 3HD2 LEU 48 HD22 LEU 48 -4.329 3.249 -1.123 338 H THR 49 HN THR 49 -5.700 8.098 -1.633 339 HA THR 49 HA THR 49 -2.718 8.040 -1.860 340 HB THR 49 HB THR 49 -2.581 10.300 -1.307 341 HG1 THR 49 HG1 THR 49 -3.707 10.827 0.367 342 1HG2 THR 49 HG21 THR 49 -4.068 9.734 -3.445 343 2HG2 THR 49 HG23 THR 49 -5.305 10.568 -2.505 344 3HG2 THR 49 HG22 THR 49 -3.807 11.398 -2.927 345 H LEU 50 HN LEU 50 -1.641 7.848 0.227 346 HA LEU 50 HA LEU 50 -3.458 6.650 2.217 347 1HB LEU 50 HB2 LEU 50 -1.735 5.292 2.808 348 2HB LEU 50 HB1 LEU 50 -1.139 5.737 1.224 349 HG LEU 50 HG LEU 50 -0.296 7.633 3.294 350 1HD1 LEU 50 HD13 LEU 50 -0.428 4.968 4.091 351 2HD1 LEU 50 HD12 LEU 50 1.241 5.183 3.561 352 3HD1 LEU 50 HD11 LEU 50 0.571 6.226 4.813 353 1HD2 LEU 50 HD22 LEU 50 0.884 6.001 1.065 354 2HD2 LEU 50 HD21 LEU 50 0.865 7.754 1.265 355 3HD2 LEU 50 HD23 LEU 50 1.947 6.766 2.246 356 H SER 51 HN SER 51 -2.023 7.013 4.584 357 HA SER 51 HA SER 51 -2.071 9.974 4.917 358 1HB SER 51 HB2 SER 51 -3.777 7.986 6.172 359 2HB SER 51 HB1 SER 51 -2.783 8.765 7.354 360 HG SER 51 HG SER 51 -3.839 10.473 5.488 361 H HIS 52 HN HIS 52 -0.778 6.840 5.951 362 HA HIS 52 HA HIS 52 1.756 8.056 6.653 363 1HB HIS 52 HB2 HIS 52 1.671 7.599 9.069 364 2HB HIS 52 HB1 HIS 52 0.412 8.746 8.606 365 HD1 HIS 52 HD1 HIS 52 0.546 6.337 10.945 366 HD2 HIS 52 HD2 HIS 52 -1.875 6.578 7.549 367 HE1 HIS 52 HE1 HIS 52 -1.465 4.859 11.380 368 H PHE 53 HN PHE 53 3.297 6.512 6.426 369 HA PHE 53 HA PHE 53 2.642 3.802 5.780 370 1HB PHE 53 HB2 PHE 53 5.259 5.040 6.679 371 2HB PHE 53 HB1 PHE 53 5.088 3.391 6.082 372 HD1 PHE 53 HD2 PHE 53 4.799 6.970 5.177 373 HD2 PHE 53 HD1 PHE 53 4.774 2.923 3.742 374 HE1 PHE 53 HE2 PHE 53 4.946 7.797 2.845 375 HE2 PHE 53 HE1 PHE 53 4.920 3.750 1.408 376 HZ PHE 53 HZ PHE 53 5.006 6.187 0.959 377 H GLY 54 HN GLY 54 1.721 2.506 7.274 378 1HA GLY 54 HA2 GLY 54 2.760 1.173 9.324 379 2HA GLY 54 HA1 GLY 54 2.436 2.695 10.101 380 H LYS 55 HN LYS 55 0.990 0.945 11.269 381 HA LYS 55 HA LYS 55 -1.548 0.467 9.972 382 1HB LYS 55 HB2 LYS 55 -0.726 -1.292 11.373 383 2HB LYS 55 HB1 LYS 55 -0.271 -0.150 12.631 384 1HG LYS 55 HG2 LYS 55 -2.262 -0.101 13.517 385 2HG LYS 55 HG1 LYS 55 -3.039 0.075 11.955 386 1HD LYS 55 HD2 LYS 55 -3.834 -2.035 12.365 387 2HD LYS 55 HD1 LYS 55 -2.229 -2.529 11.824 388 1HE LYS 55 HE2 LYS 55 -3.195 -2.158 14.666 389 2HE LYS 55 HE1 LYS 55 -2.564 -3.624 13.918 390 1HZ LYS 55 HZ2 LYS 55 -0.475 -2.190 13.545 391 2HZ LYS 55 HZ1 LYS 55 -1.117 -1.208 14.774 392 3HZ LYS 55 HZ3 LYS 55 -0.762 -2.835 15.091 393 H CYS 56 HN CYS 56 -3.506 1.481 10.815 394 HA CYS 56 HA CYS 56 -3.234 4.235 11.535 395 1HB CYS 56 HB2 CYS 56 -5.564 2.321 11.486 396 2HB CYS 56 HB1 CYS 56 -5.754 3.978 12.057 No H/Q in entry = 396 Start of MODEL 21 Raw file had 401 H/Q atoms Start of MODEL 21 1 1H LEU 1 HT1 LEU 1 7.027 18.788 -4.708 2 2H LEU 1 HT3 LEU 1 7.797 18.058 -6.030 3 3H LEU 1 HT2 LEU 1 6.118 17.894 -5.832 4 HA LEU 1 HA LEU 1 6.470 16.007 -4.759 5 1HB LEU 1 HB2 LEU 1 9.264 16.901 -5.235 6 2HB LEU 1 HB1 LEU 1 9.042 15.688 -3.974 7 HG LEU 1 HG LEU 1 7.497 15.172 -6.430 8 1HD1 LEU 1 HD13 LEU 1 10.529 15.074 -6.445 9 2HD1 LEU 1 HD12 LEU 1 9.489 14.360 -7.678 10 3HD1 LEU 1 HD11 LEU 1 9.517 16.109 -7.453 11 1HD2 LEU 1 HD22 LEU 1 9.432 13.544 -4.750 12 2HD2 LEU 1 HD21 LEU 1 7.678 13.572 -4.566 13 3HD2 LEU 1 HD23 LEU 1 8.400 12.897 -6.027 14 H ALA 2 HN ALA 2 5.547 15.989 -2.781 15 HA ALA 2 HA ALA 2 6.972 16.506 -0.376 16 1HB ALA 2 HB3 ALA 2 5.937 18.865 -1.642 17 2HB ALA 2 HB2 ALA 2 5.028 18.577 -0.159 18 3HB ALA 2 HB1 ALA 2 6.784 18.734 -0.101 19 H ALA 3 HN ALA 3 5.486 14.384 -0.974 20 HA ALA 3 HA ALA 3 3.162 14.651 0.847 21 1HB ALA 3 HB3 ALA 3 2.830 14.621 -1.933 22 2HB ALA 3 HB2 ALA 3 2.493 12.965 -1.429 23 3HB ALA 3 HB1 ALA 3 1.582 14.303 -0.728 24 H VAL 4 HN VAL 4 2.193 12.288 1.103 25 HA VAL 4 HA VAL 4 4.531 10.445 1.401 26 HB VAL 4 HB VAL 4 3.006 9.352 3.160 27 1HG1 VAL 4 HG12 VAL 4 4.083 12.167 3.496 28 2HG1 VAL 4 HG11 VAL 4 3.539 11.170 4.844 29 3HG1 VAL 4 HG13 VAL 4 4.911 10.654 3.864 30 1HG2 VAL 4 HG21 VAL 4 1.128 11.059 2.094 31 2HG2 VAL 4 HG23 VAL 4 1.002 10.298 3.681 32 3HG2 VAL 4 HG22 VAL 4 1.636 11.937 3.537 33 H SER 5 HN SER 5 4.471 9.001 -0.269 34 HA SER 5 HA SER 5 2.047 7.375 -0.630 35 1HB SER 5 HB2 SER 5 3.062 9.307 -2.699 36 2HB SER 5 HB1 SER 5 2.302 7.801 -3.208 37 HG SER 5 HG SER 5 1.192 10.059 -2.172 38 H VAL 6 HN VAL 6 2.517 5.498 -2.092 39 HA VAL 6 HA VAL 6 5.445 4.895 -2.094 40 HB VAL 6 HB VAL 6 3.727 3.564 -0.604 41 1HG1 VAL 6 HG13 VAL 6 2.199 3.123 -2.557 42 2HG1 VAL 6 HG12 VAL 6 3.458 2.090 -3.234 43 3HG1 VAL 6 HG11 VAL 6 2.705 1.670 -1.696 44 1HG2 VAL 6 HG21 VAL 6 6.185 2.908 -1.941 45 2HG2 VAL 6 HG23 VAL 6 5.613 2.371 -0.363 46 3HG2 VAL 6 HG22 VAL 6 5.191 1.458 -1.811 47 H ASP 7 HN ASP 7 5.435 2.654 -3.715 48 HA ASP 7 HA ASP 7 4.426 3.759 -6.306 49 1HB ASP 7 HB2 ASP 7 6.904 3.754 -6.116 50 2HB ASP 7 HB1 ASP 7 6.862 2.013 -5.832 51 H CYS 8 HN CYS 8 3.021 2.465 -7.402 52 HA CYS 8 HA CYS 8 3.103 -0.463 -6.985 53 1HB CYS 8 HB2 CYS 8 0.497 1.032 -6.641 54 2HB CYS 8 HB1 CYS 8 0.840 -0.657 -6.268 55 H SER 9 HN SER 9 3.885 0.669 -9.293 56 HA SER 9 HA SER 9 1.576 0.894 -11.118 57 1HB SER 9 HB2 SER 9 3.148 2.416 -11.835 58 2HB SER 9 HB1 SER 9 4.503 1.446 -11.269 59 HG SER 9 HG SER 9 2.903 1.071 -13.582 60 H GLU 10 HN GLU 10 2.702 -1.655 -9.705 61 HA GLU 10 HA GLU 10 2.556 -3.347 -12.161 62 1HB GLU 10 HB2 GLU 10 4.413 -3.820 -9.809 63 2HB GLU 10 HB1 GLU 10 4.277 -4.830 -11.249 64 1HG GLU 10 HG2 GLU 10 6.151 -3.468 -11.698 65 2HG GLU 10 HG1 GLU 10 4.838 -2.671 -12.567 66 H TYR 11 HN TYR 11 0.671 -2.543 -9.904 67 HA TYR 11 HA TYR 11 0.133 -5.220 -8.768 68 1HB TYR 11 HB2 TYR 11 -0.608 -2.411 -7.925 69 2HB TYR 11 HB1 TYR 11 -1.329 -3.833 -7.179 70 HD1 TYR 11 HD2 TYR 11 1.759 -1.895 -7.648 71 HD2 TYR 11 HD1 TYR 11 0.031 -5.372 -5.814 72 HE1 TYR 11 HE2 TYR 11 3.776 -2.148 -6.228 73 HE2 TYR 11 HE1 TYR 11 2.052 -5.628 -4.391 74 HH TYR 11 HH TYR 11 3.901 -3.938 -3.513 75 HA PRO 12 HA PRO 12 -1.783 -5.557 -7.450 76 1HB PRO 12 HB2 PRO 12 -3.330 -7.818 -7.692 77 2HB PRO 12 HB1 PRO 12 -3.977 -6.233 -7.227 78 1HG PRO 12 HG2 PRO 12 -4.197 -7.658 -9.843 79 2HG PRO 12 HG1 PRO 12 -5.292 -6.470 -9.116 80 1HD PRO 12 HD2 PRO 12 -3.401 -5.934 -11.143 81 2HD PRO 12 HD1 PRO 12 -4.260 -4.739 -10.197 82 H LYS 13 HN LYS 13 -0.857 -7.661 -6.679 83 HA LYS 13 HA LYS 13 0.775 -8.954 -8.827 84 1HB LYS 13 HB2 LYS 13 1.518 -7.688 -6.389 85 2HB LYS 13 HB1 LYS 13 1.805 -9.413 -6.180 86 1HG LYS 13 HG2 LYS 13 2.928 -9.270 -8.531 87 2HG LYS 13 HG1 LYS 13 2.994 -7.537 -8.212 88 1HD LYS 13 HD2 LYS 13 4.233 -7.925 -6.145 89 2HD LYS 13 HD1 LYS 13 4.098 -9.671 -6.362 90 1HE LYS 13 HE2 LYS 13 5.908 -9.688 -7.698 91 2HE LYS 13 HE1 LYS 13 5.178 -8.480 -8.755 92 1HZ LYS 13 HZ1 LYS 13 6.039 -7.317 -6.312 93 2HZ LYS 13 HZ3 LYS 13 7.323 -8.121 -7.074 94 3HZ LYS 13 HZ2 LYS 13 6.469 -6.912 -7.905 95 HA PRO 14 HA PRO 14 -1.291 -12.691 -7.681 96 1HB PRO 14 HB2 PRO 14 0.438 -14.441 -8.906 97 2HB PRO 14 HB1 PRO 14 -0.753 -13.464 -9.782 98 1HG PRO 14 HG2 PRO 14 2.200 -13.095 -9.586 99 2HG PRO 14 HG1 PRO 14 1.094 -12.608 -10.879 100 1HD PRO 14 HD2 PRO 14 2.182 -10.904 -8.934 101 2HD PRO 14 HD1 PRO 14 0.807 -10.529 -9.956 102 H ALA 15 HN ALA 15 1.222 -11.558 -6.090 103 HA ALA 15 HA ALA 15 1.261 -13.664 -4.114 104 1HB ALA 15 HB2 ALA 15 3.650 -13.332 -5.941 105 2HB ALA 15 HB1 ALA 15 3.784 -14.050 -4.337 106 3HB ALA 15 HB3 ALA 15 2.773 -14.815 -5.563 107 H CYS 16 HN CYS 16 0.939 -12.101 -2.533 108 HA CYS 16 HA CYS 16 2.496 -9.626 -2.522 109 1HB CYS 16 HB2 CYS 16 0.598 -10.825 -0.476 110 2HB CYS 16 HB1 CYS 16 1.342 -9.235 -0.332 111 H THR 17 HN THR 17 4.299 -9.193 -1.268 112 HA THR 17 HA THR 17 5.976 -11.307 -0.424 113 HB THR 17 HB THR 17 7.317 -9.604 0.683 114 HG1 THR 17 HG1 THR 17 5.419 -7.629 0.223 115 1HG2 THR 17 HG23 THR 17 7.190 -9.628 -1.828 116 2HG2 THR 17 HG22 THR 17 5.973 -8.357 -1.727 117 3HG2 THR 17 HG21 THR 17 7.612 -8.055 -1.151 118 H LEU 18 HN LEU 18 6.752 -10.762 2.211 119 HA LEU 18 HA LEU 18 4.261 -11.457 3.710 120 1HB LEU 18 HB2 LEU 18 7.033 -12.628 3.823 121 2HB LEU 18 HB1 LEU 18 5.979 -12.709 5.236 122 HG LEU 18 HG LEU 18 4.816 -13.498 2.603 123 1HD1 LEU 18 HD12 LEU 18 7.141 -14.563 2.835 124 2HD1 LEU 18 HD11 LEU 18 6.483 -15.429 4.224 125 3HD1 LEU 18 HD13 LEU 18 5.787 -15.673 2.622 126 1HD2 LEU 18 HD21 LEU 18 4.547 -14.281 5.507 127 2HD2 LEU 18 HD23 LEU 18 3.320 -13.603 4.436 128 3HD2 LEU 18 HD22 LEU 18 3.851 -15.273 4.226 129 H GLU 19 HN GLU 19 7.136 -9.500 3.579 130 HA GLU 19 HA GLU 19 7.559 -8.695 6.200 131 1HB GLU 19 HB2 GLU 19 7.340 -6.895 3.764 132 2HB GLU 19 HB1 GLU 19 8.097 -6.440 5.293 133 1HG GLU 19 HG2 GLU 19 10.001 -7.526 4.761 134 2HG GLU 19 HG1 GLU 19 9.111 -8.987 4.342 135 H TYR 20 HN TYR 20 6.291 -7.758 7.756 136 HA TYR 20 HA TYR 20 3.524 -7.071 6.998 137 1HB TYR 20 HB2 TYR 20 4.008 -8.472 9.021 138 2HB TYR 20 HB1 TYR 20 4.778 -7.065 9.757 139 HD1 TYR 20 HD2 TYR 20 1.737 -7.241 7.587 140 HD2 TYR 20 HD1 TYR 20 3.314 -6.411 11.496 141 HE1 TYR 20 HE2 TYR 20 -0.484 -6.395 8.299 142 HE2 TYR 20 HE1 TYR 20 1.095 -5.566 12.211 143 HH TYR 20 HH TYR 20 -1.621 -5.365 9.920 144 H ARG 21 HN ARG 21 4.154 -5.114 5.809 145 HA ARG 21 HA ARG 21 4.844 -2.834 7.619 146 1HB ARG 21 HB2 ARG 21 4.987 -2.895 4.588 147 2HB ARG 21 HB1 ARG 21 5.638 -1.656 5.661 148 1HG ARG 21 HG2 ARG 21 7.013 -3.614 6.700 149 2HG ARG 21 HG1 ARG 21 6.631 -4.461 5.200 150 1HD ARG 21 HD2 ARG 21 8.821 -3.112 5.236 151 2HD ARG 21 HD1 ARG 21 7.741 -2.834 3.871 152 HE ARG 21 HE ARG 21 7.140 -0.694 4.833 153 1HH1 ARG 21 HH21 ARG 21 7.603 -1.718 7.721 154 2HH1 ARG 21 HH22 ARG 21 8.946 -0.728 8.186 155 1HH2 ARG 21 HH11 ARG 21 9.689 0.253 4.944 156 2HH2 ARG 21 HH12 ARG 21 10.127 0.386 6.615 157 HA PRO 22 HA PRO 22 0.397 -2.455 6.719 158 1HB PRO 22 HB2 PRO 22 -0.140 -1.114 9.071 159 2HB PRO 22 HB1 PRO 22 -0.139 -2.882 8.908 160 1HG PRO 22 HG2 PRO 22 1.944 -1.096 10.111 161 2HG PRO 22 HG1 PRO 22 1.508 -2.760 10.539 162 1HD PRO 22 HD2 PRO 22 3.748 -2.065 9.031 163 2HD PRO 22 HD1 PRO 22 2.979 -3.667 9.010 164 H LEU 23 HN LEU 23 0.196 -0.890 5.142 165 HA LEU 23 HA LEU 23 1.151 1.855 5.823 166 1HB LEU 23 HB2 LEU 23 0.183 0.998 3.105 167 2HB LEU 23 HB1 LEU 23 1.337 2.265 3.520 168 HG LEU 23 HG LEU 23 2.028 -0.550 4.264 169 1HD1 LEU 23 HD13 LEU 23 1.686 0.487 1.507 170 2HD1 LEU 23 HD12 LEU 23 3.167 -0.412 1.836 171 3HD1 LEU 23 HD11 LEU 23 1.596 -1.166 2.110 172 1HD2 LEU 23 HD21 LEU 23 3.299 2.029 4.056 173 2HD2 LEU 23 HD23 LEU 23 3.942 0.534 4.735 174 3HD2 LEU 23 HD22 LEU 23 4.129 0.873 3.014 175 H CYS 24 HN CYS 24 -0.371 3.309 6.414 176 HA CYS 24 HA CYS 24 -3.211 2.637 6.183 177 1HB CYS 24 HB2 CYS 24 -2.738 3.823 8.167 178 2HB CYS 24 HB1 CYS 24 -1.642 4.915 7.357 179 H GLY 25 HN GLY 25 -4.556 3.325 4.586 180 1HA GLY 25 HA2 GLY 25 -3.541 4.669 2.243 181 2HA GLY 25 HA1 GLY 25 -5.157 4.313 2.567 182 H SER 26 HN SER 26 -5.191 6.722 1.562 183 HA SER 26 HA SER 26 -4.760 8.671 3.768 184 1HB SER 26 HB2 SER 26 -4.092 9.463 1.597 185 2HB SER 26 HB1 SER 26 -5.623 8.982 0.881 186 HG SER 26 HG SER 26 -4.987 11.283 2.043 187 H ASP 27 HN ASP 27 -7.068 6.479 3.108 188 HA ASP 27 HA ASP 27 -9.315 8.297 3.866 189 1HB ASP 27 HB2 ASP 27 -10.821 6.752 2.847 190 2HB ASP 27 HB1 ASP 27 -9.483 6.923 1.712 191 H ASN 28 HN ASN 28 -7.128 6.406 5.312 192 HA ASN 28 HA ASN 28 -7.120 5.650 7.556 193 1HB ASN 28 HB2 ASN 28 -9.253 7.092 7.791 194 2HB ASN 28 HB1 ASN 28 -10.134 5.591 7.514 195 1HD2 ASN 28 HD22 ASN 28 -7.747 5.676 10.869 196 2HD2 ASN 28 HD21 ASN 28 -7.182 6.397 9.439 197 H LYS 29 HN LYS 29 -7.077 3.981 5.184 198 HA LYS 29 HA LYS 29 -8.406 1.531 6.279 199 1HB LYS 29 HB2 LYS 29 -8.696 2.660 3.726 200 2HB LYS 29 HB1 LYS 29 -7.608 1.291 3.494 201 1HG LYS 29 HG2 LYS 29 -9.719 0.536 5.301 202 2HG LYS 29 HG1 LYS 29 -10.420 1.214 3.833 203 1HD LYS 29 HD2 LYS 29 -9.297 -0.364 2.445 204 2HD LYS 29 HD1 LYS 29 -8.225 -0.863 3.754 205 1HE LYS 29 HE2 LYS 29 -10.362 -1.599 4.989 206 2HE LYS 29 HE1 LYS 29 -11.173 -1.439 3.432 207 1HZ LYS 29 HZ3 LYS 29 -8.823 -2.839 2.977 208 2HZ LYS 29 HZ2 LYS 29 -9.526 -3.533 4.360 209 3HZ LYS 29 HZ1 LYS 29 -10.410 -3.435 2.912 210 H THR 30 HN THR 30 -6.821 0.441 7.343 211 HA THR 30 HA THR 30 -4.016 0.648 6.637 212 HB THR 30 HB THR 30 -5.563 -1.118 8.544 213 HG1 THR 30 HG1 THR 30 -4.178 0.162 9.990 214 1HG2 THR 30 HG21 THR 30 -2.621 -1.135 7.854 215 2HG2 THR 30 HG23 THR 30 -3.217 -1.699 9.415 216 3HG2 THR 30 HG22 THR 30 -3.731 -2.505 7.934 217 H TYR 31 HN TYR 31 -2.739 -0.789 5.515 218 HA TYR 31 HA TYR 31 -4.098 -3.158 4.282 219 1HB TYR 31 HB2 TYR 31 -2.125 -1.183 3.142 220 2HB TYR 31 HB1 TYR 31 -2.295 -2.799 2.452 221 HD1 TYR 31 HD1 TYR 31 -4.118 0.352 3.228 222 HD2 TYR 31 HD2 TYR 31 -4.218 -3.410 1.158 223 HE1 TYR 31 HE1 TYR 31 -6.160 1.071 2.020 224 HE2 TYR 31 HE2 TYR 31 -6.258 -2.689 -0.054 225 HH TYR 31 HH TYR 31 -8.183 -0.975 0.447 226 H GLY 32 HN GLY 32 -3.166 -5.073 4.796 227 1HA GLY 32 HA2 GLY 32 -1.413 -5.540 6.796 228 2HA GLY 32 HA1 GLY 32 -1.468 -6.611 5.411 229 H ASN 33 HN ASN 33 -0.214 -5.395 3.406 230 HA ASN 33 HA ASN 33 2.250 -4.165 4.510 231 1HB ASN 33 HB2 ASN 33 3.694 -5.702 3.205 232 2HB ASN 33 HB1 ASN 33 2.783 -6.526 4.445 233 1HD2 ASN 33 HD22 ASN 33 2.380 -8.589 1.421 234 2HD2 ASN 33 HD21 ASN 33 3.620 -8.193 2.506 235 H LYS 34 HN LYS 34 3.770 -4.189 2.219 236 HA LYS 34 HA LYS 34 2.785 -1.971 0.780 237 1HB LYS 34 HB2 LYS 34 4.767 -2.201 -0.462 238 2HB LYS 34 HB1 LYS 34 5.177 -2.896 1.092 239 1HG LYS 34 HG2 LYS 34 4.699 -5.159 0.205 240 2HG LYS 34 HG1 LYS 34 4.316 -4.452 -1.367 241 1HD LYS 34 HD2 LYS 34 6.954 -3.775 -0.131 242 2HD LYS 34 HD1 LYS 34 6.755 -5.377 -0.844 243 1HE LYS 34 HE2 LYS 34 6.933 -4.527 -2.919 244 2HE LYS 34 HE1 LYS 34 5.623 -3.390 -2.601 245 1HZ LYS 34 HZ1 LYS 34 7.690 -2.351 -1.201 246 2HZ LYS 34 HZ3 LYS 34 8.466 -2.964 -2.580 247 3HZ LYS 34 HZ2 LYS 34 7.200 -1.842 -2.747 248 H CYS 35 HN CYS 35 2.678 -5.454 -0.007 249 HA CYS 35 HA CYS 35 1.703 -5.070 -2.670 250 1HB CYS 35 HB2 CYS 35 2.711 -7.186 -1.997 251 2HB CYS 35 HB1 CYS 35 1.434 -7.440 -0.809 252 H ASN 36 HN ASN 36 0.028 -5.568 0.434 253 HA ASN 36 HA ASN 36 -2.596 -5.682 -0.799 254 1HB ASN 36 HB2 ASN 36 -1.554 -5.392 2.001 255 2HB ASN 36 HB1 ASN 36 -3.251 -5.032 1.679 256 1HD2 ASN 36 HD22 ASN 36 -1.932 -8.895 1.515 257 2HD2 ASN 36 HD21 ASN 36 -0.830 -7.618 1.684 258 H PHE 37 HN PHE 37 -0.583 -3.153 0.583 259 HA PHE 37 HA PHE 37 -2.555 -1.050 0.509 260 1HB PHE 37 HB2 PHE 37 -0.337 -1.076 1.744 261 2HB PHE 37 HB1 PHE 37 0.434 -0.658 0.298 262 HD1 PHE 37 HD1 PHE 37 -2.420 0.488 2.373 263 HD2 PHE 37 HD2 PHE 37 0.618 1.392 -0.472 264 HE1 PHE 37 HE1 PHE 37 -3.108 2.850 2.434 265 HE2 PHE 37 HE2 PHE 37 -0.038 3.779 -0.452 266 HZ PHE 37 HZ PHE 37 -1.907 4.542 1.011 267 H CYS 38 HN CYS 38 -0.257 -2.348 -1.648 268 HA CYS 38 HA CYS 38 -0.415 -0.184 -3.574 269 1HB CYS 38 HB2 CYS 38 0.806 -2.927 -3.557 270 2HB CYS 38 HB1 CYS 38 0.587 -2.097 -5.094 271 H ASN 39 HN ASN 39 -1.646 -3.568 -3.671 272 HA ASN 39 HA ASN 39 -3.083 -3.541 -6.021 273 1HB ASN 39 HB2 ASN 39 -4.126 -4.560 -3.354 274 2HB ASN 39 HB1 ASN 39 -4.742 -5.029 -4.937 275 1HD2 ASN 39 HD22 ASN 39 -2.077 -7.447 -3.666 276 2HD2 ASN 39 HD21 ASN 39 -3.426 -6.771 -2.889 277 H ALA 40 HN ALA 40 -3.969 -1.940 -2.990 278 HA ALA 40 HA ALA 40 -6.557 -1.050 -3.888 279 1HB ALA 40 HB2 ALA 40 -4.678 0.085 -1.789 280 2HB ALA 40 HB1 ALA 40 -6.350 0.601 -2.016 281 3HB ALA 40 HB3 ALA 40 -5.998 -1.050 -1.504 282 H VAL 41 HN VAL 41 -3.359 0.496 -3.736 283 HA VAL 41 HA VAL 41 -3.978 2.996 -4.866 284 HB VAL 41 HB VAL 41 -1.513 1.274 -5.259 285 1HG1 VAL 41 HG13 VAL 41 -2.210 3.545 -6.679 286 2HG1 VAL 41 HG12 VAL 41 -1.210 4.188 -5.377 287 3HG1 VAL 41 HG11 VAL 41 -0.567 2.945 -6.450 288 1HG2 VAL 41 HG21 VAL 41 -2.544 2.442 -2.941 289 2HG2 VAL 41 HG23 VAL 41 -0.881 1.910 -3.183 290 3HG2 VAL 41 HG22 VAL 41 -1.321 3.591 -3.486 291 H VAL 42 HN VAL 42 -2.761 0.134 -6.627 292 HA VAL 42 HA VAL 42 -3.134 1.220 -9.214 293 HB VAL 42 HB VAL 42 -1.609 -0.584 -8.924 294 1HG1 VAL 42 HG11 VAL 42 -3.910 -1.864 -7.500 295 2HG1 VAL 42 HG13 VAL 42 -2.692 -2.889 -8.261 296 3HG1 VAL 42 HG12 VAL 42 -2.219 -1.739 -7.012 297 1HG2 VAL 42 HG21 VAL 42 -3.720 -0.691 -10.756 298 2HG2 VAL 42 HG23 VAL 42 -2.172 -1.529 -10.876 299 3HG2 VAL 42 HG22 VAL 42 -3.558 -2.337 -10.142 300 H GLU 43 HN GLU 43 -5.375 -0.403 -7.039 301 HA GLU 43 HA GLU 43 -7.318 -0.782 -9.245 302 1HB GLU 43 HB2 GLU 43 -6.877 -2.268 -6.980 303 2HB GLU 43 HB1 GLU 43 -8.225 -1.264 -6.481 304 1HG GLU 43 HG2 GLU 43 -8.983 -2.001 -9.016 305 2HG GLU 43 HG1 GLU 43 -8.152 -3.448 -8.441 306 H SER 44 HN SER 44 -6.316 1.759 -7.485 307 HA SER 44 HA SER 44 -9.053 2.968 -7.427 308 1HB SER 44 HB2 SER 44 -8.653 3.936 -5.368 309 2HB SER 44 HB1 SER 44 -7.681 2.478 -5.186 310 HG SER 44 HG SER 44 -6.090 3.816 -4.905 311 H ASN 45 HN ASN 45 -6.235 2.965 -9.058 312 HA ASN 45 HA ASN 45 -5.174 4.463 -10.467 313 1HB ASN 45 HB2 ASN 45 -6.490 5.986 -11.602 314 2HB ASN 45 HB1 ASN 45 -7.715 4.888 -11.002 315 1HD2 ASN 45 HD22 ASN 45 -9.385 7.435 -9.282 316 2HD2 ASN 45 HD21 ASN 45 -9.433 5.903 -10.005 317 H GLY 46 HN GLY 46 -5.151 4.756 -7.398 318 1HA GLY 46 HA2 GLY 46 -3.558 6.030 -6.150 319 2HA GLY 46 HA1 GLY 46 -3.526 7.227 -7.432 320 H THR 47 HN THR 47 -6.615 6.142 -6.400 321 HA THR 47 HA THR 47 -7.215 8.806 -5.290 322 HB THR 47 HB THR 47 -9.527 7.816 -5.019 323 HG1 THR 47 HG1 THR 47 -9.847 5.791 -5.981 324 1HG2 THR 47 HG23 THR 47 -8.852 9.051 -7.042 325 2HG2 THR 47 HG22 THR 47 -8.255 7.551 -7.752 326 3HG2 THR 47 HG21 THR 47 -9.978 7.750 -7.430 327 H LEU 48 HN LEU 48 -6.218 5.734 -4.213 328 HA LEU 48 HA LEU 48 -7.304 5.896 -1.518 329 1HB LEU 48 HB2 LEU 48 -6.934 3.682 -2.165 330 2HB LEU 48 HB1 LEU 48 -5.452 4.081 -3.025 331 HG LEU 48 HG LEU 48 -4.293 4.441 -0.875 332 1HD1 LEU 48 HD11 LEU 48 -7.053 4.278 0.095 333 2HD1 LEU 48 HD13 LEU 48 -5.917 3.309 1.034 334 3HD1 LEU 48 HD12 LEU 48 -5.643 5.040 0.831 335 1HD2 LEU 48 HD21 LEU 48 -4.998 2.033 -1.997 336 2HD2 LEU 48 HD23 LEU 48 -3.850 2.223 -0.672 337 3HD2 LEU 48 HD22 LEU 48 -5.533 1.826 -0.330 338 H THR 49 HN THR 49 -3.963 5.719 -2.607 339 HA THR 49 HA THR 49 -2.017 6.734 -1.835 340 HB THR 49 HB THR 49 -2.123 9.033 -1.543 341 HG1 THR 49 HG1 THR 49 -3.473 9.948 -0.204 342 1HG2 THR 49 HG21 THR 49 -3.241 8.446 -3.652 343 2HG2 THR 49 HG23 THR 49 -4.789 8.376 -2.813 344 3HG2 THR 49 HG22 THR 49 -3.935 9.911 -2.959 345 H LEU 50 HN LEU 50 -1.187 7.780 0.432 346 HA LEU 50 HA LEU 50 -2.586 6.272 2.554 347 1HB LEU 50 HB2 LEU 50 -0.743 5.013 2.707 348 2HB LEU 50 HB1 LEU 50 0.016 5.948 1.434 349 HG LEU 50 HG LEU 50 0.031 7.185 4.135 350 1HD1 LEU 50 HD11 LEU 50 1.193 4.552 3.438 351 2HD1 LEU 50 HD13 LEU 50 2.168 5.655 4.408 352 3HD1 LEU 50 HD12 LEU 50 0.581 5.142 4.983 353 1HD2 LEU 50 HD21 LEU 50 1.632 7.086 1.641 354 2HD2 LEU 50 HD23 LEU 50 1.366 8.433 2.747 355 3HD2 LEU 50 HD22 LEU 50 2.564 7.199 3.134 356 H SER 51 HN SER 51 -2.038 7.057 4.763 357 HA SER 51 HA SER 51 -1.907 10.031 4.765 358 1HB SER 51 HB2 SER 51 -3.827 8.205 5.860 359 2HB SER 51 HB1 SER 51 -2.997 8.941 7.168 360 HG SER 51 HG SER 51 -4.255 10.575 6.801 361 H HIS 52 HN HIS 52 -0.580 7.053 5.900 362 HA HIS 52 HA HIS 52 1.797 8.264 6.920 363 1HB HIS 52 HB2 HIS 52 1.521 8.050 9.304 364 2HB HIS 52 HB1 HIS 52 0.154 8.989 8.706 365 HD1 HIS 52 HD1 HIS 52 0.830 6.247 10.870 366 HD2 HIS 52 HD2 HIS 52 -2.121 7.001 8.022 367 HE1 HIS 52 HE1 HIS 52 -1.088 4.673 11.386 368 H PHE 53 HN PHE 53 3.359 6.664 7.251 369 HA PHE 53 HA PHE 53 2.720 3.988 6.387 370 1HB PHE 53 HB2 PHE 53 5.180 5.235 7.623 371 2HB PHE 53 HB1 PHE 53 5.098 3.520 7.221 372 HD1 PHE 53 HD2 PHE 53 4.645 6.926 5.766 373 HD2 PHE 53 HD1 PHE 53 5.474 2.781 5.011 374 HE1 PHE 53 HE2 PHE 53 5.158 7.461 3.402 375 HE2 PHE 53 HE1 PHE 53 5.992 3.315 2.646 376 HZ PHE 53 HZ PHE 53 5.833 5.655 1.840 377 H GLY 54 HN GLY 54 1.667 2.541 7.638 378 1HA GLY 54 HA2 GLY 54 2.350 1.269 9.862 379 2HA GLY 54 HA1 GLY 54 1.765 2.774 10.565 380 H LYS 55 HN LYS 55 0.291 0.867 11.397 381 HA LYS 55 HA LYS 55 -1.906 0.243 9.538 382 1HB LYS 55 HB2 LYS 55 -2.761 -0.566 12.056 383 2HB LYS 55 HB1 LYS 55 -1.981 -1.593 10.858 384 1HG LYS 55 HG2 LYS 55 0.186 -1.219 11.840 385 2HG LYS 55 HG1 LYS 55 -0.452 0.038 12.901 386 1HD LYS 55 HD2 LYS 55 -0.147 -2.155 14.067 387 2HD LYS 55 HD1 LYS 55 -1.818 -1.589 14.089 388 1HE LYS 55 HE2 LYS 55 -1.295 -3.156 11.704 389 2HE LYS 55 HE1 LYS 55 -0.903 -4.076 13.156 390 1HZ LYS 55 HZ3 LYS 55 -3.424 -2.556 12.954 391 2HZ LYS 55 HZ2 LYS 55 -3.298 -4.122 12.307 392 3HZ LYS 55 HZ1 LYS 55 -3.050 -3.863 13.968 393 H CYS 56 HN CYS 56 -3.030 2.114 9.126 394 HA CYS 56 HA CYS 56 -3.539 4.322 10.675 395 1HB CYS 56 HB2 CYS 56 -4.698 3.178 8.373 396 2HB CYS 56 HB1 CYS 56 -6.039 3.508 9.471 No H/Q in entry = 396 Start of MODEL 22 Raw file had 401 H/Q atoms Start of MODEL 22 1 1H LEU 1 HT1 LEU 1 12.615 13.848 2.932 2 2H LEU 1 HT3 LEU 1 11.594 14.936 3.736 3 3H LEU 1 HT2 LEU 1 12.135 13.536 4.531 4 HA LEU 1 HA LEU 1 10.900 12.142 3.009 5 1HB LEU 1 HB2 LEU 1 8.700 12.663 3.840 6 2HB LEU 1 HB1 LEU 1 9.847 13.111 5.104 7 HG LEU 1 HG LEU 1 9.741 15.426 3.661 8 1HD1 LEU 1 HD12 LEU 1 7.826 14.170 2.367 9 2HD1 LEU 1 HD11 LEU 1 6.861 14.572 3.788 10 3HD1 LEU 1 HD13 LEU 1 7.598 15.856 2.830 11 1HD2 LEU 1 HD22 LEU 1 8.388 14.369 6.095 12 2HD2 LEU 1 HD21 LEU 1 9.484 15.741 5.925 13 3HD2 LEU 1 HD23 LEU 1 7.791 15.903 5.462 14 H ALA 2 HN ALA 2 9.855 11.938 1.034 15 HA ALA 2 HA ALA 2 9.810 14.389 -0.657 16 1HB ALA 2 HB3 ALA 2 11.083 12.408 -1.480 17 2HB ALA 2 HB2 ALA 2 9.586 11.477 -1.478 18 3HB ALA 2 HB1 ALA 2 9.765 12.856 -2.561 19 H ALA 3 HN ALA 3 7.753 12.070 0.882 20 HA ALA 3 HA ALA 3 5.381 13.509 0.599 21 1HB ALA 3 HB1 ALA 3 6.143 12.418 -1.901 22 2HB ALA 3 HB3 ALA 3 4.789 11.446 -1.326 23 3HB ALA 3 HB2 ALA 3 4.611 13.192 -1.493 24 H VAL 4 HN VAL 4 3.433 11.552 0.339 25 HA VAL 4 HA VAL 4 4.314 9.427 2.244 26 HB VAL 4 HB VAL 4 1.994 9.668 3.282 27 1HG1 VAL 4 HG11 VAL 4 4.203 10.557 4.210 28 2HG1 VAL 4 HG13 VAL 4 3.734 12.127 3.557 29 3HG1 VAL 4 HG12 VAL 4 2.744 11.357 4.797 30 1HG2 VAL 4 HG22 VAL 4 1.235 11.108 1.264 31 2HG2 VAL 4 HG21 VAL 4 0.733 11.629 2.873 32 3HG2 VAL 4 HG23 VAL 4 2.082 12.431 2.067 33 H SER 5 HN SER 5 4.433 8.261 0.111 34 HA SER 5 HA SER 5 1.980 6.733 -0.290 35 1HB SER 5 HB2 SER 5 1.380 7.429 -2.414 36 2HB SER 5 HB1 SER 5 1.988 8.953 -1.775 37 HG SER 5 HG SER 5 3.316 8.846 -3.401 38 H VAL 6 HN VAL 6 2.396 4.873 -1.761 39 HA VAL 6 HA VAL 6 5.314 4.247 -1.830 40 HB VAL 6 HB VAL 6 3.491 2.850 -0.497 41 1HG1 VAL 6 HG11 VAL 6 2.251 2.565 -2.796 42 2HG1 VAL 6 HG13 VAL 6 3.445 1.293 -3.061 43 3HG1 VAL 6 HG12 VAL 6 2.351 1.203 -1.681 44 1HG2 VAL 6 HG21 VAL 6 6.062 2.421 -1.296 45 2HG2 VAL 6 HG23 VAL 6 5.139 1.290 -0.307 46 3HG2 VAL 6 HG22 VAL 6 5.248 1.050 -2.050 47 H ASP 7 HN ASP 7 5.249 2.104 -3.601 48 HA ASP 7 HA ASP 7 4.366 3.434 -6.135 49 1HB ASP 7 HB2 ASP 7 6.858 3.235 -5.815 50 2HB ASP 7 HB1 ASP 7 6.663 1.482 -5.797 51 H CYS 8 HN CYS 8 2.915 2.284 -7.339 52 HA CYS 8 HA CYS 8 2.832 -0.665 -7.085 53 1HB CYS 8 HB2 CYS 8 0.262 0.884 -6.819 54 2HB CYS 8 HB1 CYS 8 0.590 -0.792 -6.382 55 H SER 9 HN SER 9 3.761 0.517 -9.306 56 HA SER 9 HA SER 9 1.530 0.956 -11.194 57 1HB SER 9 HB2 SER 9 3.726 2.303 -11.165 58 2HB SER 9 HB1 SER 9 4.471 0.877 -11.880 59 HG SER 9 HG SER 9 2.497 1.101 -13.367 60 H GLU 10 HN GLU 10 2.372 -1.742 -9.902 61 HA GLU 10 HA GLU 10 2.249 -3.250 -12.466 62 1HB GLU 10 HB2 GLU 10 4.057 -4.102 -10.197 63 2HB GLU 10 HB1 GLU 10 4.000 -4.745 -11.838 64 1HG GLU 10 HG2 GLU 10 5.855 -3.329 -11.954 65 2HG GLU 10 HG1 GLU 10 4.564 -2.274 -12.529 66 H TYR 11 HN TYR 11 0.676 -2.592 -9.750 67 HA TYR 11 HA TYR 11 0.060 -5.309 -8.891 68 1HB TYR 11 HB2 TYR 11 -0.827 -2.554 -8.024 69 2HB TYR 11 HB1 TYR 11 -1.536 -4.016 -7.346 70 HD1 TYR 11 HD2 TYR 11 1.522 -1.993 -7.636 71 HD2 TYR 11 HD1 TYR 11 -0.205 -5.546 -5.955 72 HE1 TYR 11 HE2 TYR 11 3.495 -2.249 -6.160 73 HE2 TYR 11 HE1 TYR 11 1.775 -5.806 -4.472 74 HH TYR 11 HH TYR 11 4.600 -4.476 -4.943 75 HA PRO 12 HA PRO 12 -1.897 -5.774 -7.641 76 1HB PRO 12 HB2 PRO 12 -3.266 -8.135 -8.008 77 2HB PRO 12 HB1 PRO 12 -4.049 -6.613 -7.547 78 1HG PRO 12 HG2 PRO 12 -4.023 -7.984 -10.202 79 2HG PRO 12 HG1 PRO 12 -5.247 -6.908 -9.507 80 1HD PRO 12 HD2 PRO 12 -3.318 -6.162 -11.423 81 2HD PRO 12 HD1 PRO 12 -4.296 -5.064 -10.472 82 H LYS 13 HN LYS 13 -1.013 -7.984 -6.909 83 HA LYS 13 HA LYS 13 0.799 -9.123 -8.998 84 1HB LYS 13 HB2 LYS 13 1.439 -7.726 -6.563 85 2HB LYS 13 HB1 LYS 13 1.995 -9.394 -6.444 86 1HG LYS 13 HG2 LYS 13 2.999 -9.064 -8.782 87 2HG LYS 13 HG1 LYS 13 2.703 -7.341 -8.545 88 1HD LYS 13 HD2 LYS 13 4.513 -7.146 -7.223 89 2HD LYS 13 HD1 LYS 13 3.971 -8.481 -6.205 90 1HE LYS 13 HE2 LYS 13 5.951 -9.355 -7.060 91 2HE LYS 13 HE1 LYS 13 4.781 -9.958 -8.233 92 1HZ LYS 13 HZ2 LYS 13 5.261 -8.002 -9.612 93 2HZ LYS 13 HZ1 LYS 13 6.463 -7.528 -8.508 94 3HZ LYS 13 HZ3 LYS 13 6.632 -8.977 -9.374 95 HA PRO 14 HA PRO 14 -0.928 -12.941 -7.613 96 1HB PRO 14 HB2 PRO 14 0.925 -14.613 -8.766 97 2HB PRO 14 HB1 PRO 14 -0.358 -13.790 -9.672 98 1HG PRO 14 HG2 PRO 14 2.557 -13.174 -9.564 99 2HG PRO 14 HG1 PRO 14 1.389 -12.845 -10.852 100 1HD PRO 14 HD2 PRO 14 2.377 -10.961 -9.021 101 2HD PRO 14 HD1 PRO 14 0.967 -10.746 -10.033 102 H ALA 15 HN ALA 15 1.507 -11.522 -6.134 103 HA ALA 15 HA ALA 15 1.731 -13.530 -4.060 104 1HB ALA 15 HB2 ALA 15 4.107 -12.982 -5.856 105 2HB ALA 15 HB1 ALA 15 4.260 -13.691 -4.250 106 3HB ALA 15 HB3 ALA 15 3.362 -14.542 -5.507 107 H CYS 16 HN CYS 16 1.299 -12.019 -2.482 108 HA CYS 16 HA CYS 16 2.506 -9.355 -2.571 109 1HB CYS 16 HB2 CYS 16 0.778 -10.774 -0.526 110 2HB CYS 16 HB1 CYS 16 1.398 -9.140 -0.293 111 H THR 17 HN THR 17 4.156 -8.599 -1.215 112 HA THR 17 HA THR 17 6.223 -10.374 -0.475 113 HB THR 17 HB THR 17 6.833 -8.386 1.139 114 HG1 THR 17 HG1 THR 17 5.143 -7.129 1.271 115 1HG2 THR 17 HG21 THR 17 7.778 -8.927 -1.157 116 2HG2 THR 17 HG23 THR 17 6.583 -7.810 -1.818 117 3HG2 THR 17 HG22 THR 17 7.819 -7.222 -0.706 118 H LEU 18 HN LEU 18 6.920 -10.008 2.158 119 HA LEU 18 HA LEU 18 4.569 -11.126 3.629 120 1HB LEU 18 HB2 LEU 18 6.000 -12.671 4.764 121 2HB LEU 18 HB1 LEU 18 6.426 -12.785 3.056 122 HG LEU 18 HG LEU 18 8.140 -10.854 3.739 123 1HD1 LEU 18 HD13 LEU 18 7.084 -11.792 6.255 124 2HD1 LEU 18 HD12 LEU 18 8.805 -12.169 6.155 125 3HD1 LEU 18 HD11 LEU 18 8.253 -10.506 5.960 126 1HD2 LEU 18 HD21 LEU 18 8.233 -13.715 3.438 127 2HD2 LEU 18 HD23 LEU 18 9.480 -12.529 3.052 128 3HD2 LEU 18 HD22 LEU 18 9.397 -13.227 4.671 129 H GLU 19 HN GLU 19 7.361 -9.000 3.700 130 HA GLU 19 HA GLU 19 7.660 -8.398 6.391 131 1HB GLU 19 HB2 GLU 19 7.546 -6.497 4.033 132 2HB GLU 19 HB1 GLU 19 8.059 -6.008 5.649 133 1HG GLU 19 HG2 GLU 19 10.112 -6.862 5.297 134 2HG GLU 19 HG1 GLU 19 9.414 -8.433 4.922 135 H TYR 20 HN TYR 20 6.241 -7.795 7.956 136 HA TYR 20 HA TYR 20 3.502 -7.113 7.194 137 1HB TYR 20 HB2 TYR 20 4.016 -8.553 9.172 138 2HB TYR 20 HB1 TYR 20 4.730 -7.147 9.964 139 HD1 TYR 20 HD2 TYR 20 1.719 -7.314 7.757 140 HD2 TYR 20 HD1 TYR 20 3.225 -6.637 11.723 141 HE1 TYR 20 HE2 TYR 20 -0.530 -6.566 8.482 142 HE2 TYR 20 HE1 TYR 20 0.974 -5.897 12.451 143 HH TYR 20 HH TYR 20 -1.826 -6.319 10.473 144 H ARG 21 HN ARG 21 4.044 -5.088 6.083 145 HA ARG 21 HA ARG 21 4.519 -2.841 8.001 146 1HB ARG 21 HB2 ARG 21 4.953 -2.844 4.997 147 2HB ARG 21 HB1 ARG 21 5.397 -1.564 6.128 148 1HG ARG 21 HG2 ARG 21 6.471 -4.194 6.870 149 2HG ARG 21 HG1 ARG 21 7.067 -3.608 5.316 150 1HD ARG 21 HD2 ARG 21 7.360 -1.338 6.655 151 2HD ARG 21 HD1 ARG 21 7.407 -2.421 8.046 152 HE ARG 21 HE ARG 21 9.208 -3.073 5.789 153 1HH1 ARG 21 HH21 ARG 21 8.997 -0.918 8.383 154 2HH1 ARG 21 HH22 ARG 21 10.517 -1.358 9.087 155 1HH2 ARG 21 HH11 ARG 21 11.050 -4.015 6.924 156 2HH2 ARG 21 HH12 ARG 21 11.681 -3.109 8.259 157 HA PRO 22 HA PRO 22 0.156 -2.552 6.774 158 1HB PRO 22 HB2 PRO 22 -0.566 -1.198 9.078 159 2HB PRO 22 HB1 PRO 22 -0.523 -2.971 8.924 160 1HG PRO 22 HG2 PRO 22 1.426 -1.145 10.276 161 2HG PRO 22 HG1 PRO 22 1.012 -2.826 10.655 162 1HD PRO 22 HD2 PRO 22 3.327 -2.028 9.305 163 2HD PRO 22 HD1 PRO 22 2.634 -3.665 9.251 164 H LEU 23 HN LEU 23 0.038 -1.006 5.163 165 HA LEU 23 HA LEU 23 0.939 1.748 5.819 166 1HB LEU 23 HB2 LEU 23 -0.006 0.694 3.145 167 2HB LEU 23 HB1 LEU 23 0.982 2.124 3.459 168 HG LEU 23 HG LEU 23 2.244 -0.156 4.658 169 1HD1 LEU 23 HD12 LEU 23 1.555 -0.446 1.720 170 2HD1 LEU 23 HD11 LEU 23 2.726 -1.438 2.588 171 3HD1 LEU 23 HD13 LEU 23 1.019 -1.505 3.025 172 1HD2 LEU 23 HD23 LEU 23 3.304 1.970 3.928 173 2HD2 LEU 23 HD22 LEU 23 4.102 0.556 3.239 174 3HD2 LEU 23 HD21 LEU 23 3.004 1.520 2.249 175 H CYS 24 HN CYS 24 -0.523 3.381 6.071 176 HA CYS 24 HA CYS 24 -3.381 2.613 5.851 177 1HB CYS 24 HB2 CYS 24 -1.921 4.647 7.525 178 2HB CYS 24 HB1 CYS 24 -3.656 4.761 7.278 179 H GLY 25 HN GLY 25 -4.513 3.358 4.193 180 1HA GLY 25 HA2 GLY 25 -3.570 5.017 2.146 181 2HA GLY 25 HA1 GLY 25 -5.211 4.755 2.487 182 H SER 26 HN SER 26 -5.235 7.163 1.723 183 HA SER 26 HA SER 26 -4.489 8.984 3.967 184 1HB SER 26 HB2 SER 26 -5.799 10.561 2.171 185 2HB SER 26 HB1 SER 26 -4.078 10.205 2.071 186 HG SER 26 HG SER 26 -5.390 9.797 0.142 187 H ASP 27 HN ASP 27 -6.828 6.863 3.704 188 HA ASP 27 HA ASP 27 -8.943 8.698 4.754 189 1HB ASP 27 HB2 ASP 27 -10.628 7.301 3.779 190 2HB ASP 27 HB1 ASP 27 -9.438 7.595 2.511 191 H ASN 28 HN ASN 28 -6.731 6.442 5.638 192 HA ASN 28 HA ASN 28 -6.478 5.488 7.794 193 1HB ASN 28 HB2 ASN 28 -8.465 6.983 8.476 194 2HB ASN 28 HB1 ASN 28 -9.471 5.571 8.156 195 1HD2 ASN 28 HD22 ASN 28 -7.360 5.750 11.586 196 2HD2 ASN 28 HD21 ASN 28 -7.445 7.057 10.505 197 H LYS 29 HN LYS 29 -6.837 4.084 5.285 198 HA LYS 29 HA LYS 29 -8.320 1.642 6.161 199 1HB LYS 29 HB2 LYS 29 -8.593 2.789 3.803 200 2HB LYS 29 HB1 LYS 29 -7.075 1.964 3.441 201 1HG LYS 29 HG2 LYS 29 -8.300 0.122 2.996 202 2HG LYS 29 HG1 LYS 29 -8.632 0.028 4.725 203 1HD LYS 29 HD2 LYS 29 -10.594 1.526 4.402 204 2HD LYS 29 HD1 LYS 29 -10.287 1.511 2.665 205 1HE LYS 29 HE2 LYS 29 -11.086 -0.612 2.408 206 2HE LYS 29 HE1 LYS 29 -10.430 -1.152 3.954 207 1HZ LYS 29 HZ2 LYS 29 -12.312 0.633 4.696 208 2HZ LYS 29 HZ1 LYS 29 -13.032 -0.086 3.336 209 3HZ LYS 29 HZ3 LYS 29 -12.537 -1.050 4.641 210 H THR 30 HN THR 30 -7.107 -0.181 6.744 211 HA THR 30 HA THR 30 -4.158 0.157 6.575 212 HB THR 30 HB THR 30 -5.823 -1.766 8.216 213 HG1 THR 30 HG1 THR 30 -5.953 -0.060 9.416 214 1HG2 THR 30 HG21 THR 30 -3.358 -2.345 7.419 215 2HG2 THR 30 HG23 THR 30 -2.919 -1.210 8.694 216 3HG2 THR 30 HG22 THR 30 -3.859 -2.650 9.080 217 H TYR 31 HN TYR 31 -2.874 -1.158 5.437 218 HA TYR 31 HA TYR 31 -4.066 -3.586 4.162 219 1HB TYR 31 HB2 TYR 31 -2.230 -1.486 2.982 220 2HB TYR 31 HB1 TYR 31 -2.418 -3.086 2.262 221 HD1 TYR 31 HD1 TYR 31 -4.274 -0.015 3.272 222 HD2 TYR 31 HD2 TYR 31 -4.359 -3.650 0.984 223 HE1 TYR 31 HE1 TYR 31 -6.376 0.719 2.180 224 HE2 TYR 31 HE2 TYR 31 -6.456 -2.911 -0.110 225 HH TYR 31 HH TYR 31 -7.608 0.274 0.084 226 H GLY 32 HN GLY 32 -2.984 -5.386 4.785 227 1HA GLY 32 HA2 GLY 32 -1.127 -5.645 6.712 228 2HA GLY 32 HA1 GLY 32 -1.125 -6.757 5.360 229 H ASN 33 HN ASN 33 -0.044 -5.495 3.288 230 HA ASN 33 HA ASN 33 2.348 -4.043 4.297 231 1HB ASN 33 HB2 ASN 33 3.856 -5.415 2.905 232 2HB ASN 33 HB1 ASN 33 3.048 -6.372 4.118 233 1HD2 ASN 33 HD22 ASN 33 2.612 -8.451 1.192 234 2HD2 ASN 33 HD21 ASN 33 3.745 -8.103 2.407 235 H LYS 34 HN LYS 34 3.697 -3.976 1.833 236 HA LYS 34 HA LYS 34 2.346 -1.794 0.602 237 1HB LYS 34 HB2 LYS 34 4.235 -1.920 -0.972 238 2HB LYS 34 HB1 LYS 34 4.770 -1.972 0.696 239 1HG LYS 34 HG2 LYS 34 5.867 -3.845 0.137 240 2HG LYS 34 HG1 LYS 34 4.293 -4.634 0.080 241 1HD LYS 34 HD2 LYS 34 4.172 -4.539 -2.226 242 2HD LYS 34 HD1 LYS 34 5.179 -3.096 -2.327 243 1HE LYS 34 HE2 LYS 34 6.740 -5.202 -1.177 244 2HE LYS 34 HE1 LYS 34 5.979 -5.812 -2.648 245 1HZ LYS 34 HZ2 LYS 34 6.769 -3.377 -3.422 246 2HZ LYS 34 HZ1 LYS 34 8.003 -3.770 -2.322 247 3HZ LYS 34 HZ3 LYS 34 7.690 -4.789 -3.641 248 H CYS 35 HN CYS 35 2.530 -5.247 -0.149 249 HA CYS 35 HA CYS 35 1.548 -4.963 -2.842 250 1HB CYS 35 HB2 CYS 35 2.723 -6.993 -2.225 251 2HB CYS 35 HB1 CYS 35 1.550 -7.330 -0.952 252 H ASN 36 HN ASN 36 0.033 -5.265 0.312 253 HA ASN 36 HA ASN 36 -2.638 -5.709 -0.803 254 1HB ASN 36 HB2 ASN 36 -1.495 -5.222 1.934 255 2HB ASN 36 HB1 ASN 36 -3.223 -4.979 1.676 256 1HD2 ASN 36 HD22 ASN 36 -1.674 -8.773 1.461 257 2HD2 ASN 36 HD21 ASN 36 -0.632 -7.438 1.383 258 H PHE 37 HN PHE 37 -0.861 -3.012 0.659 259 HA PHE 37 HA PHE 37 -2.922 -1.035 0.384 260 1HB PHE 37 HB2 PHE 37 -0.806 -0.903 1.713 261 2HB PHE 37 HB1 PHE 37 0.071 -0.531 0.331 262 HD1 PHE 37 HD1 PHE 37 -2.882 0.713 2.238 263 HD2 PHE 37 HD2 PHE 37 0.189 1.467 -0.630 264 HE1 PHE 37 HE1 PHE 37 -3.554 3.085 2.160 265 HE2 PHE 37 HE2 PHE 37 -0.460 3.842 -0.737 266 HZ PHE 37 HZ PHE 37 -2.338 4.678 0.670 267 H CYS 38 HN CYS 38 -0.541 -2.339 -1.628 268 HA CYS 38 HA CYS 38 -0.658 -0.267 -3.670 269 1HB CYS 38 HB2 CYS 38 0.607 -2.976 -3.479 270 2HB CYS 38 HB1 CYS 38 0.370 -2.280 -5.075 271 H ASN 39 HN ASN 39 -1.833 -3.669 -3.645 272 HA ASN 39 HA ASN 39 -3.210 -3.760 -6.033 273 1HB ASN 39 HB2 ASN 39 -4.200 -4.734 -3.330 274 2HB ASN 39 HB1 ASN 39 -4.906 -5.207 -4.874 275 1HD2 ASN 39 HD22 ASN 39 -2.149 -7.601 -3.708 276 2HD2 ASN 39 HD21 ASN 39 -3.418 -6.888 -2.837 277 H ALA 40 HN ALA 40 -4.103 -1.961 -3.138 278 HA ALA 40 HA ALA 40 -6.718 -1.188 -4.144 279 1HB ALA 40 HB1 ALA 40 -4.954 -0.070 -1.942 280 2HB ALA 40 HB3 ALA 40 -6.566 0.545 -2.299 281 3HB ALA 40 HB2 ALA 40 -6.359 -1.118 -1.750 282 H VAL 41 HN VAL 41 -3.537 0.371 -3.903 283 HA VAL 41 HA VAL 41 -4.109 2.862 -5.058 284 HB VAL 41 HB VAL 41 -1.661 1.101 -5.362 285 1HG1 VAL 41 HG13 VAL 41 -1.895 2.857 -7.148 286 2HG1 VAL 41 HG12 VAL 41 -1.909 4.077 -5.873 287 3HG1 VAL 41 HG11 VAL 41 -0.480 3.072 -6.116 288 1HG2 VAL 41 HG22 VAL 41 -2.747 2.650 -3.198 289 2HG2 VAL 41 HG21 VAL 41 -1.259 1.705 -3.228 290 3HG2 VAL 41 HG23 VAL 41 -1.241 3.397 -3.728 291 H VAL 42 HN VAL 42 -2.975 -0.063 -6.758 292 HA VAL 42 HA VAL 42 -3.312 0.997 -9.372 293 HB VAL 42 HB VAL 42 -1.827 -0.845 -9.043 294 1HG1 VAL 42 HG11 VAL 42 -4.148 -1.989 -7.565 295 2HG1 VAL 42 HG13 VAL 42 -3.060 -3.110 -8.381 296 3HG1 VAL 42 HG12 VAL 42 -2.434 -2.007 -7.157 297 1HG2 VAL 42 HG22 VAL 42 -3.971 -0.926 -10.863 298 2HG2 VAL 42 HG21 VAL 42 -2.415 -1.746 -11.007 299 3HG2 VAL 42 HG23 VAL 42 -3.781 -2.572 -10.259 300 H GLU 43 HN GLU 43 -5.560 -0.539 -7.140 301 HA GLU 43 HA GLU 43 -7.548 -0.904 -9.310 302 1HB GLU 43 HB2 GLU 43 -7.116 -2.373 -7.045 303 2HB GLU 43 HB1 GLU 43 -8.401 -1.308 -6.507 304 1HG GLU 43 HG2 GLU 43 -9.129 -2.127 -9.103 305 2HG GLU 43 HG1 GLU 43 -8.567 -3.581 -8.277 306 H SER 44 HN SER 44 -6.447 1.671 -7.714 307 HA SER 44 HA SER 44 -9.163 2.921 -7.572 308 1HB SER 44 HB2 SER 44 -8.230 4.369 -5.741 309 2HB SER 44 HB1 SER 44 -8.334 2.667 -5.302 310 HG SER 44 HG SER 44 -6.302 3.167 -4.775 311 H ASN 45 HN ASN 45 -6.268 2.870 -9.187 312 HA ASN 45 HA ASN 45 -5.410 4.347 -10.804 313 1HB ASN 45 HB2 ASN 45 -8.092 5.319 -10.331 314 2HB ASN 45 HB1 ASN 45 -6.986 6.673 -10.500 315 1HD2 ASN 45 HD22 ASN 45 -7.169 4.050 -13.664 316 2HD2 ASN 45 HD21 ASN 45 -7.306 3.450 -12.082 317 H GLY 46 HN GLY 46 -5.148 4.512 -7.671 318 1HA GLY 46 HA2 GLY 46 -3.442 5.616 -6.433 319 2HA GLY 46 HA1 GLY 46 -3.269 6.779 -7.743 320 H THR 47 HN THR 47 -6.505 6.207 -6.811 321 HA THR 47 HA THR 47 -6.737 8.930 -5.758 322 HB THR 47 HB THR 47 -9.118 8.497 -5.705 323 HG1 THR 47 HG1 THR 47 -9.757 6.270 -6.263 324 1HG2 THR 47 HG21 THR 47 -7.607 7.382 -8.053 325 2HG2 THR 47 HG23 THR 47 -9.371 7.367 -8.045 326 3HG2 THR 47 HG22 THR 47 -8.502 8.898 -7.928 327 H LEU 48 HN LEU 48 -5.916 5.940 -4.458 328 HA LEU 48 HA LEU 48 -7.169 6.270 -1.843 329 1HB LEU 48 HB2 LEU 48 -6.796 4.022 -2.389 330 2HB LEU 48 HB1 LEU 48 -5.223 4.358 -3.104 331 HG LEU 48 HG LEU 48 -4.208 4.631 -0.952 332 1HD1 LEU 48 HD11 LEU 48 -7.000 5.069 -0.127 333 2HD1 LEU 48 HD13 LEU 48 -6.063 4.083 0.994 334 3HD1 LEU 48 HD12 LEU 48 -5.512 5.703 0.571 335 1HD2 LEU 48 HD21 LEU 48 -5.969 2.280 -1.405 336 2HD2 LEU 48 HD23 LEU 48 -4.218 2.351 -1.212 337 3HD2 LEU 48 HD22 LEU 48 -5.265 2.438 0.205 338 H THR 49 HN THR 49 -3.756 5.755 -2.387 339 HA THR 49 HA THR 49 -1.844 6.918 -1.755 340 HB THR 49 HB THR 49 -1.888 9.176 -1.769 341 HG1 THR 49 HG1 THR 49 -2.582 9.547 0.240 342 1HG2 THR 49 HG21 THR 49 -3.983 8.222 -3.268 343 2HG2 THR 49 HG23 THR 49 -4.755 9.468 -2.288 344 3HG2 THR 49 HG22 THR 49 -3.378 9.875 -3.308 345 H LEU 50 HN LEU 50 -0.804 7.555 0.352 346 HA LEU 50 HA LEU 50 -2.461 6.557 2.603 347 1HB LEU 50 HB2 LEU 50 -0.924 4.922 2.699 348 2HB LEU 50 HB1 LEU 50 0.087 5.725 1.508 349 HG LEU 50 HG LEU 50 0.117 6.840 4.269 350 1HD1 LEU 50 HD13 LEU 50 1.013 4.120 3.437 351 2HD1 LEU 50 HD12 LEU 50 1.951 5.015 4.633 352 3HD1 LEU 50 HD11 LEU 50 0.256 4.635 4.942 353 1HD2 LEU 50 HD21 LEU 50 1.607 7.047 1.858 354 2HD2 LEU 50 HD23 LEU 50 1.968 7.816 3.403 355 3HD2 LEU 50 HD22 LEU 50 2.652 6.236 3.024 356 H SER 51 HN SER 51 -1.878 7.442 4.714 357 HA SER 51 HA SER 51 -0.927 10.256 4.467 358 1HB SER 51 HB2 SER 51 -3.344 9.150 5.572 359 2HB SER 51 HB1 SER 51 -2.400 9.815 6.856 360 HG SER 51 HG SER 51 -2.817 11.213 4.453 361 H HIS 52 HN HIS 52 -0.561 7.181 6.003 362 HA HIS 52 HA HIS 52 1.921 8.017 7.265 363 1HB HIS 52 HB2 HIS 52 1.273 7.751 9.567 364 2HB HIS 52 HB1 HIS 52 0.115 8.866 8.841 365 HD1 HIS 52 HD1 HIS 52 0.198 5.944 10.885 366 HD2 HIS 52 HD2 HIS 52 -2.278 7.209 7.772 367 HE1 HIS 52 HE1 HIS 52 -1.911 4.549 11.026 368 H PHE 53 HN PHE 53 3.190 6.195 7.749 369 HA PHE 53 HA PHE 53 2.258 3.654 6.687 370 1HB PHE 53 HB2 PHE 53 4.774 4.496 8.147 371 2HB PHE 53 HB1 PHE 53 4.488 2.836 7.623 372 HD1 PHE 53 HD2 PHE 53 4.461 6.350 6.326 373 HD2 PHE 53 HD1 PHE 53 5.075 2.191 5.443 374 HE1 PHE 53 HE2 PHE 53 5.209 6.945 4.038 375 HE2 PHE 53 HE1 PHE 53 5.824 2.788 3.155 376 HZ PHE 53 HZ PHE 53 5.891 5.164 2.453 377 H GLY 54 HN GLY 54 2.627 1.623 8.218 378 1HA GLY 54 HA2 GLY 54 2.235 0.547 10.271 379 2HA GLY 54 HA1 GLY 54 1.960 2.114 11.005 380 H LYS 55 HN LYS 55 0.156 0.467 11.747 381 HA LYS 55 HA LYS 55 -2.132 0.375 9.915 382 1HB LYS 55 HB2 LYS 55 -2.946 -0.164 12.622 383 2HB LYS 55 HB1 LYS 55 -2.848 -1.274 11.263 384 1HG LYS 55 HG2 LYS 55 -0.339 -1.433 11.766 385 2HG LYS 55 HG1 LYS 55 -0.717 -0.646 13.300 386 1HD LYS 55 HD2 LYS 55 -1.987 -2.444 14.068 387 2HD LYS 55 HD1 LYS 55 -2.325 -3.031 12.439 388 1HE LYS 55 HE2 LYS 55 -0.053 -3.824 12.185 389 2HE LYS 55 HE1 LYS 55 0.424 -3.080 13.711 390 1HZ LYS 55 HZ3 LYS 55 -1.292 -4.525 14.784 391 2HZ LYS 55 HZ2 LYS 55 -1.433 -5.354 13.308 392 3HZ LYS 55 HZ1 LYS 55 0.044 -5.353 14.148 393 H CYS 56 HN CYS 56 -4.129 1.420 10.350 394 HA CYS 56 HA CYS 56 -3.746 4.178 11.147 395 1HB CYS 56 HB2 CYS 56 -6.465 3.056 10.621 396 2HB CYS 56 HB1 CYS 56 -5.765 4.588 10.106 No H/Q in entry = 396 Start of MODEL 23 Raw file had 401 H/Q atoms Start of MODEL 23 1 1H LEU 1 HT2 LEU 1 1.586 15.103 -7.106 2 2H LEU 1 HT1 LEU 1 1.282 16.236 -5.878 3 3H LEU 1 HT3 LEU 1 2.569 16.481 -6.955 4 HA LEU 1 HA LEU 1 3.915 15.458 -5.546 5 1HB LEU 1 HB2 LEU 1 1.309 14.988 -4.113 6 2HB LEU 1 HB1 LEU 1 2.805 14.275 -3.508 7 HG LEU 1 HG LEU 1 2.744 17.195 -4.209 8 1HD1 LEU 1 HD11 LEU 1 0.773 16.648 -2.704 9 2HD1 LEU 1 HD13 LEU 1 1.940 16.090 -1.506 10 3HD1 LEU 1 HD12 LEU 1 1.941 17.777 -2.018 11 1HD2 LEU 1 HD23 LEU 1 4.232 15.479 -2.197 12 2HD2 LEU 1 HD22 LEU 1 4.893 16.177 -3.675 13 3HD2 LEU 1 HD21 LEU 1 4.417 17.227 -2.340 14 H ALA 2 HN ALA 2 4.162 13.066 -4.419 15 HA ALA 2 HA ALA 2 3.067 11.059 -6.332 16 1HB ALA 2 HB1 ALA 2 5.386 11.779 -7.020 17 2HB ALA 2 HB3 ALA 2 5.972 11.163 -5.476 18 3HB ALA 2 HB2 ALA 2 5.248 10.061 -6.648 19 H ALA 3 HN ALA 3 1.710 10.282 -4.638 20 HA ALA 3 HA ALA 3 1.189 9.130 -2.647 21 1HB ALA 3 HB1 ALA 3 3.388 7.758 -4.037 22 2HB ALA 3 HB3 ALA 3 3.282 7.361 -2.322 23 3HB ALA 3 HB2 ALA 3 1.892 7.097 -3.376 24 H VAL 4 HN VAL 4 2.626 8.135 -0.563 25 HA VAL 4 HA VAL 4 4.212 10.495 0.358 26 HB VAL 4 HB VAL 4 2.491 8.654 2.042 27 1HG1 VAL 4 HG12 VAL 4 4.461 10.787 2.620 28 2HG1 VAL 4 HG11 VAL 4 2.944 10.900 3.510 29 3HG1 VAL 4 HG13 VAL 4 3.930 9.442 3.629 30 1HG2 VAL 4 HG23 VAL 4 1.255 10.203 0.471 31 2HG2 VAL 4 HG22 VAL 4 0.933 10.495 2.180 32 3HG2 VAL 4 HG21 VAL 4 2.031 11.555 1.296 33 H SER 5 HN SER 5 5.690 8.791 -0.887 34 HA SER 5 HA SER 5 7.819 7.845 -0.432 35 1HB SER 5 HB2 SER 5 7.126 8.347 2.112 36 2HB SER 5 HB1 SER 5 6.974 6.595 2.123 37 HG SER 5 HG SER 5 9.098 6.459 1.374 38 H VAL 6 HN VAL 6 5.286 6.666 -1.575 39 HA VAL 6 HA VAL 6 6.216 3.833 -1.438 40 HB VAL 6 HB VAL 6 3.325 4.756 -1.396 41 1HG1 VAL 6 HG13 VAL 6 4.643 2.064 -1.749 42 2HG1 VAL 6 HG12 VAL 6 3.024 2.197 -1.066 43 3HG1 VAL 6 HG11 VAL 6 3.341 2.785 -2.697 44 1HG2 VAL 6 HG21 VAL 6 4.666 4.865 0.767 45 2HG2 VAL 6 HG23 VAL 6 3.247 3.819 0.818 46 3HG2 VAL 6 HG22 VAL 6 4.855 3.117 0.642 47 H ASP 7 HN ASP 7 5.401 2.570 -3.376 48 HA ASP 7 HA ASP 7 4.632 4.196 -5.713 49 1HB ASP 7 HB2 ASP 7 7.206 4.203 -5.446 50 2HB ASP 7 HB1 ASP 7 7.124 2.501 -5.898 51 H CYS 8 HN CYS 8 3.561 2.927 -7.265 52 HA CYS 8 HA CYS 8 3.681 -0.020 -6.959 53 1HB CYS 8 HB2 CYS 8 1.001 1.348 -7.191 54 2HB CYS 8 HB1 CYS 8 1.345 -0.310 -6.700 55 H SER 9 HN SER 9 4.903 1.191 -9.031 56 HA SER 9 HA SER 9 3.049 1.499 -11.292 57 1HB SER 9 HB2 SER 9 5.822 2.154 -10.729 58 2HB SER 9 HB1 SER 9 5.667 1.348 -12.287 59 HG SER 9 HG SER 9 4.646 3.788 -11.399 60 H GLU 10 HN GLU 10 3.821 -1.130 -9.725 61 HA GLU 10 HA GLU 10 3.944 -2.795 -12.198 62 1HB GLU 10 HB2 GLU 10 5.531 -4.312 -11.111 63 2HB GLU 10 HB1 GLU 10 6.190 -2.680 -11.172 64 1HG GLU 10 HG2 GLU 10 4.604 -3.150 -8.764 65 2HG GLU 10 HG1 GLU 10 5.990 -4.236 -8.890 66 H TYR 11 HN TYR 11 2.141 -1.947 -9.713 67 HA TYR 11 HA TYR 11 1.326 -4.584 -8.733 68 1HB TYR 11 HB2 TYR 11 0.741 -1.719 -8.095 69 2HB TYR 11 HB1 TYR 11 -0.422 -2.933 -7.572 70 HD1 TYR 11 HD2 TYR 11 3.040 -1.733 -7.292 71 HD2 TYR 11 HD1 TYR 11 0.200 -4.628 -5.888 72 HE1 TYR 11 HE2 TYR 11 4.575 -2.339 -5.443 73 HE2 TYR 11 HE1 TYR 11 1.746 -5.244 -4.045 74 HH TYR 11 HH TYR 11 3.774 -4.974 -3.192 75 HA PRO 12 HA PRO 12 -0.629 -4.701 -7.565 76 1HB PRO 12 HB2 PRO 12 -2.755 -6.439 -7.513 77 2HB PRO 12 HB1 PRO 12 -2.913 -4.691 -7.302 78 1HG PRO 12 HG2 PRO 12 -3.769 -6.346 -9.581 79 2HG PRO 12 HG1 PRO 12 -4.175 -4.658 -9.226 80 1HD PRO 12 HD2 PRO 12 -2.172 -5.691 -11.048 81 2HD PRO 12 HD1 PRO 12 -2.710 -4.039 -10.922 82 H LYS 13 HN LYS 13 -1.108 -7.213 -6.655 83 HA LYS 13 HA LYS 13 0.357 -9.062 -8.469 84 1HB LYS 13 HB2 LYS 13 1.005 -8.984 -5.536 85 2HB LYS 13 HB1 LYS 13 1.992 -9.560 -6.880 86 1HG LYS 13 HG2 LYS 13 2.326 -7.271 -7.664 87 2HG LYS 13 HG1 LYS 13 1.265 -6.660 -6.394 88 1HD LYS 13 HD2 LYS 13 3.390 -6.350 -5.457 89 2HD LYS 13 HD1 LYS 13 2.901 -7.903 -4.778 90 1HE LYS 13 HE2 LYS 13 5.123 -8.235 -5.580 91 2HE LYS 13 HE1 LYS 13 4.072 -8.982 -6.783 92 1HZ LYS 13 HZ3 LYS 13 4.509 -6.204 -7.291 93 2HZ LYS 13 HZ2 LYS 13 5.965 -7.080 -7.263 94 3HZ LYS 13 HZ1 LYS 13 4.716 -7.534 -8.321 95 HA PRO 14 HA PRO 14 -2.875 -11.719 -6.996 96 1HB PRO 14 HB2 PRO 14 -1.982 -14.003 -8.233 97 2HB PRO 14 HB1 PRO 14 -2.819 -12.692 -9.081 98 1HG PRO 14 HG2 PRO 14 0.069 -13.412 -9.125 99 2HG PRO 14 HG1 PRO 14 -0.893 -12.561 -10.343 100 1HD PRO 14 HD2 PRO 14 0.906 -11.379 -8.524 101 2HD PRO 14 HD1 PRO 14 -0.269 -10.525 -9.505 102 H ALA 15 HN ALA 15 -0.029 -11.484 -5.634 103 HA ALA 15 HA ALA 15 -0.502 -13.215 -3.448 104 1HB ALA 15 HB2 ALA 15 0.201 -14.767 -5.552 105 2HB ALA 15 HB1 ALA 15 1.802 -14.383 -4.917 106 3HB ALA 15 HB3 ALA 15 0.609 -15.172 -3.885 107 H CYS 16 HN CYS 16 0.456 -11.874 -1.973 108 HA CYS 16 HA CYS 16 2.982 -10.513 -2.721 109 1HB CYS 16 HB2 CYS 16 1.094 -9.213 -1.671 110 2HB CYS 16 HB1 CYS 16 1.326 -10.168 -0.213 111 H THR 17 HN THR 17 4.744 -10.472 -1.150 112 HA THR 17 HA THR 17 5.515 -13.074 -0.238 113 HB THR 17 HB THR 17 7.429 -11.925 0.770 114 HG1 THR 17 HG1 THR 17 6.320 -9.462 0.020 115 1HG2 THR 17 HG23 THR 17 6.487 -10.986 -1.932 116 2HG2 THR 17 HG22 THR 17 8.040 -10.460 -1.284 117 3HG2 THR 17 HG21 THR 17 7.730 -12.176 -1.551 118 H LEU 18 HN LEU 18 6.480 -11.622 2.420 119 HA LEU 18 HA LEU 18 3.886 -11.770 3.847 120 1HB LEU 18 HB2 LEU 18 4.949 -13.242 5.585 121 2HB LEU 18 HB1 LEU 18 4.754 -14.020 4.015 122 HG LEU 18 HG LEU 18 7.219 -12.865 3.734 123 1HD1 LEU 18 HD11 LEU 18 7.216 -12.161 6.106 124 2HD1 LEU 18 HD13 LEU 18 6.978 -13.837 6.598 125 3HD1 LEU 18 HD12 LEU 18 8.474 -13.358 5.795 126 1HD2 LEU 18 HD22 LEU 18 6.236 -15.578 4.544 127 2HD2 LEU 18 HD21 LEU 18 7.046 -15.080 3.059 128 3HD2 LEU 18 HD23 LEU 18 7.974 -15.283 4.543 129 H GLU 19 HN GLU 19 6.497 -9.916 3.292 130 HA GLU 19 HA GLU 19 7.521 -9.158 5.816 131 1HB GLU 19 HB2 GLU 19 6.789 -7.062 3.778 132 2HB GLU 19 HB1 GLU 19 8.201 -7.132 4.830 133 1HG GLU 19 HG2 GLU 19 7.638 -8.761 2.357 134 2HG GLU 19 HG1 GLU 19 9.008 -7.700 2.668 135 H TYR 20 HN TYR 20 6.795 -6.728 6.678 136 HA TYR 20 HA TYR 20 3.846 -6.606 6.682 137 1HB TYR 20 HB2 TYR 20 4.577 -8.125 8.579 138 2HB TYR 20 HB1 TYR 20 5.312 -6.701 9.318 139 HD1 TYR 20 HD2 TYR 20 2.143 -6.960 7.331 140 HD2 TYR 20 HD1 TYR 20 3.927 -6.206 11.170 141 HE1 TYR 20 HE2 TYR 20 -0.064 -6.255 8.216 142 HE2 TYR 20 HE1 TYR 20 1.720 -5.507 12.054 143 HH TYR 20 HH TYR 20 -0.809 -4.654 10.224 144 H ARG 21 HN ARG 21 4.480 -4.641 5.505 145 HA ARG 21 HA ARG 21 5.255 -2.413 7.334 146 1HB ARG 21 HB2 ARG 21 5.120 -2.029 4.368 147 2HB ARG 21 HB1 ARG 21 6.237 -1.321 5.536 148 1HG ARG 21 HG2 ARG 21 6.805 -4.041 5.666 149 2HG ARG 21 HG1 ARG 21 6.518 -3.761 3.948 150 1HD ARG 21 HD2 ARG 21 8.435 -2.583 3.721 151 2HD ARG 21 HD1 ARG 21 8.119 -1.645 5.181 152 HE ARG 21 HE ARG 21 9.030 -3.638 6.458 153 1HH1 ARG 21 HH21 ARG 21 9.160 -4.624 3.326 154 2HH1 ARG 21 HH22 ARG 21 10.871 -4.883 3.258 155 1HH2 ARG 21 HH11 ARG 21 11.494 -3.341 6.299 156 2HH2 ARG 21 HH12 ARG 21 12.191 -4.160 4.942 157 HA PRO 22 HA PRO 22 0.702 -2.352 6.680 158 1HB PRO 22 HB2 PRO 22 0.254 -1.095 9.121 159 2HB PRO 22 HB1 PRO 22 0.305 -2.865 8.882 160 1HG PRO 22 HG2 PRO 22 2.410 -1.030 9.987 161 2HG PRO 22 HG1 PRO 22 2.045 -2.709 10.426 162 1HD PRO 22 HD2 PRO 22 4.177 -2.005 8.823 163 2HD PRO 22 HD1 PRO 22 3.355 -3.579 8.723 164 H LEU 23 HN LEU 23 0.398 -0.731 5.117 165 HA LEU 23 HA LEU 23 1.043 2.046 6.022 166 1HB LEU 23 HB2 LEU 23 0.176 1.267 3.243 167 2HB LEU 23 HB1 LEU 23 1.142 2.655 3.747 168 HG LEU 23 HG LEU 23 2.151 -0.148 4.201 169 1HD1 LEU 23 HD13 LEU 23 2.206 1.482 1.667 170 2HD1 LEU 23 HD12 LEU 23 3.428 0.258 2.015 171 3HD1 LEU 23 HD11 LEU 23 1.732 -0.204 1.874 172 1HD2 LEU 23 HD23 LEU 23 3.074 2.490 4.709 173 2HD2 LEU 23 HD22 LEU 23 3.937 0.975 4.973 174 3HD2 LEU 23 HD21 LEU 23 4.092 1.821 3.434 175 H CYS 24 HN CYS 24 -0.711 3.122 6.900 176 HA CYS 24 HA CYS 24 -3.408 2.112 6.348 177 1HB CYS 24 HB2 CYS 24 -2.597 3.263 8.544 178 2HB CYS 24 HB1 CYS 24 -2.860 4.762 7.692 179 H GLY 25 HN GLY 25 -5.076 3.608 5.380 180 1HA GLY 25 HA2 GLY 25 -3.808 5.351 3.337 181 2HA GLY 25 HA1 GLY 25 -5.035 4.274 2.951 182 H SER 26 HN SER 26 -5.193 7.000 2.385 183 HA SER 26 HA SER 26 -6.473 8.575 4.354 184 1HB SER 26 HB2 SER 26 -5.725 9.425 2.135 185 2HB SER 26 HB1 SER 26 -7.050 8.551 1.372 186 HG SER 26 HG SER 26 -8.447 9.780 2.818 187 H ASP 27 HN ASP 27 -7.610 5.757 2.753 188 HA ASP 27 HA ASP 27 -10.460 6.381 3.132 189 1HB ASP 27 HB2 ASP 27 -10.633 3.855 2.458 190 2HB ASP 27 HB1 ASP 27 -10.163 5.039 1.240 191 H ASN 28 HN ASN 28 -8.423 6.069 5.418 192 HA ASN 28 HA ASN 28 -8.447 5.219 7.599 193 1HB ASN 28 HB2 ASN 28 -11.329 4.493 7.063 194 2HB ASN 28 HB1 ASN 28 -10.586 4.944 8.598 195 1HD2 ASN 28 HD22 ASN 28 -10.140 8.389 6.934 196 2HD2 ASN 28 HD21 ASN 28 -9.009 7.144 7.165 197 H LYS 29 HN LYS 29 -8.133 3.313 5.148 198 HA LYS 29 HA LYS 29 -8.761 0.798 6.642 199 1HB LYS 29 HB2 LYS 29 -8.012 0.589 3.776 200 2HB LYS 29 HB1 LYS 29 -9.262 -0.251 4.683 201 1HG LYS 29 HG2 LYS 29 -10.660 1.787 4.664 202 2HG LYS 29 HG1 LYS 29 -9.419 2.617 3.727 203 1HD LYS 29 HD2 LYS 29 -10.573 1.867 1.917 204 2HD LYS 29 HD1 LYS 29 -9.785 0.326 2.257 205 1HE LYS 29 HE2 LYS 29 -12.358 1.072 3.635 206 2HE LYS 29 HE1 LYS 29 -12.374 0.348 2.026 207 1HZ LYS 29 HZ2 LYS 29 -10.761 -1.340 3.131 208 2HZ LYS 29 HZ1 LYS 29 -11.481 -0.805 4.573 209 3HZ LYS 29 HZ3 LYS 29 -12.438 -1.497 3.356 210 H THR 30 HN THR 30 -7.070 -0.523 7.211 211 HA THR 30 HA THR 30 -4.346 0.476 6.610 212 HB THR 30 HB THR 30 -5.464 -1.490 8.612 213 HG1 THR 30 HG1 THR 30 -3.979 0.093 9.835 214 1HG2 THR 30 HG22 THR 30 -2.588 -1.079 7.767 215 2HG2 THR 30 HG21 THR 30 -3.018 -1.711 9.355 216 3HG2 THR 30 HG23 THR 30 -3.475 -2.597 7.900 217 H TYR 31 HN TYR 31 -2.828 -0.731 5.502 218 HA TYR 31 HA TYR 31 -3.849 -3.194 4.151 219 1HB TYR 31 HB2 TYR 31 -1.842 -1.099 3.273 220 2HB TYR 31 HB1 TYR 31 -2.090 -2.620 2.413 221 HD1 TYR 31 HD2 TYR 31 -4.356 -3.170 1.477 222 HD2 TYR 31 HD1 TYR 31 -3.414 0.697 3.098 223 HE1 TYR 31 HE2 TYR 31 -6.359 -2.216 0.369 224 HE2 TYR 31 HE1 TYR 31 -5.419 1.648 1.991 225 HH TYR 31 HH TYR 31 -7.760 -0.410 0.355 226 H GLY 32 HN GLY 32 -2.878 -5.044 4.770 227 1HA GLY 32 HA2 GLY 32 -1.198 -5.506 6.821 228 2HA GLY 32 HA1 GLY 32 -1.101 -6.505 5.376 229 H ASN 33 HN ASN 33 0.153 -5.182 3.513 230 HA ASN 33 HA ASN 33 2.384 -3.682 4.727 231 1HB ASN 33 HB2 ASN 33 4.065 -5.068 3.460 232 2HB ASN 33 HB1 ASN 33 3.298 -5.882 4.801 233 1HD2 ASN 33 HD22 ASN 33 3.240 -8.161 1.861 234 2HD2 ASN 33 HD21 ASN 33 4.462 -7.385 2.739 235 H LYS 34 HN LYS 34 4.033 -3.415 2.664 236 HA LYS 34 HA LYS 34 3.022 -1.364 1.164 237 1HB LYS 34 HB2 LYS 34 5.004 -1.495 -0.038 238 2HB LYS 34 HB1 LYS 34 5.422 -2.397 1.404 239 1HG LYS 34 HG2 LYS 34 4.948 -4.519 0.261 240 2HG LYS 34 HG1 LYS 34 4.442 -3.634 -1.185 241 1HD LYS 34 HD2 LYS 34 7.109 -2.876 -0.200 242 2HD LYS 34 HD1 LYS 34 6.987 -4.545 -0.762 243 1HE LYS 34 HE2 LYS 34 7.587 -3.000 -2.610 244 2HE LYS 34 HE1 LYS 34 6.027 -3.783 -2.891 245 1HZ LYS 34 HZ3 LYS 34 4.989 -1.775 -1.886 246 2HZ LYS 34 HZ2 LYS 34 6.517 -1.031 -1.892 247 3HZ LYS 34 HZ1 LYS 34 5.782 -1.484 -3.356 248 H CYS 35 HN CYS 35 3.111 -4.768 0.036 249 HA CYS 35 HA CYS 35 1.948 -4.232 -2.463 250 1HB CYS 35 HB2 CYS 35 1.001 -6.661 -2.113 251 2HB CYS 35 HB1 CYS 35 2.722 -6.402 -2.347 252 H ASN 36 HN ASN 36 0.154 -5.649 0.304 253 HA ASN 36 HA ASN 36 -2.410 -5.322 -0.656 254 1HB ASN 36 HB2 ASN 36 -1.345 -4.948 2.146 255 2HB ASN 36 HB1 ASN 36 -3.072 -4.880 1.784 256 1HD2 ASN 36 HD22 ASN 36 -1.083 -8.467 1.455 257 2HD2 ASN 36 HD21 ASN 36 -0.214 -7.018 1.513 258 H PHE 37 HN PHE 37 -0.276 -2.730 0.489 259 HA PHE 37 HA PHE 37 -2.356 -0.699 0.582 260 1HB PHE 37 HB2 PHE 37 -0.217 -0.339 1.662 261 2HB PHE 37 HB1 PHE 37 0.648 -0.390 0.260 262 HD1 PHE 37 HD1 PHE 37 -2.477 1.302 1.298 263 HD2 PHE 37 HD2 PHE 37 1.350 1.587 -0.555 264 HE1 PHE 37 HE1 PHE 37 -2.930 3.693 0.758 265 HE2 PHE 37 HE2 PHE 37 0.931 3.971 -1.110 266 HZ PHE 37 HZ PHE 37 -1.221 5.030 -0.460 267 H CYS 38 HN CYS 38 0.020 -1.680 -1.698 268 HA CYS 38 HA CYS 38 -0.630 0.179 -3.791 269 1HB CYS 38 HB2 CYS 38 0.791 -2.486 -3.790 270 2HB CYS 38 HB1 CYS 38 0.505 -1.595 -5.283 271 H ASN 39 HN ASN 39 -2.038 -2.893 -2.840 272 HA ASN 39 HA ASN 39 -3.438 -3.449 -5.286 273 1HB ASN 39 HB2 ASN 39 -4.330 -4.106 -2.456 274 2HB ASN 39 HB1 ASN 39 -4.826 -4.924 -3.938 275 1HD2 ASN 39 HD22 ASN 39 -2.231 -7.198 -2.917 276 2HD2 ASN 39 HD21 ASN 39 -3.901 -6.919 -2.805 277 H ALA 40 HN ALA 40 -3.843 -1.201 -2.701 278 HA ALA 40 HA ALA 40 -6.624 -0.543 -3.350 279 1HB ALA 40 HB2 ALA 40 -5.196 -0.284 -1.074 280 2HB ALA 40 HB1 ALA 40 -4.912 1.314 -1.763 281 3HB ALA 40 HB3 ALA 40 -6.560 0.769 -1.450 282 H VAL 41 HN VAL 41 -3.388 0.793 -3.825 283 HA VAL 41 HA VAL 41 -4.171 3.222 -5.134 284 HB VAL 41 HB VAL 41 -1.652 1.560 -5.461 285 1HG1 VAL 41 HG11 VAL 41 -2.371 4.396 -6.211 286 2HG1 VAL 41 HG13 VAL 41 -0.699 3.866 -6.027 287 3HG1 VAL 41 HG12 VAL 41 -1.729 3.124 -7.250 288 1HG2 VAL 41 HG22 VAL 41 -2.503 2.544 -3.125 289 2HG2 VAL 41 HG21 VAL 41 -0.798 2.585 -3.575 290 3HG2 VAL 41 HG23 VAL 41 -1.798 4.023 -3.777 291 H VAL 42 HN VAL 42 -3.938 -0.080 -6.163 292 HA VAL 42 HA VAL 42 -4.013 0.609 -9.027 293 HB VAL 42 HB VAL 42 -3.917 -1.837 -9.345 294 1HG1 VAL 42 HG13 VAL 42 -1.976 -0.209 -8.069 295 2HG1 VAL 42 HG12 VAL 42 -1.926 -1.778 -7.266 296 3HG1 VAL 42 HG11 VAL 42 -1.694 -1.672 -9.012 297 1HG2 VAL 42 HG21 VAL 42 -5.348 -2.245 -7.253 298 2HG2 VAL 42 HG23 VAL 42 -4.010 -3.349 -7.523 299 3HG2 VAL 42 HG22 VAL 42 -3.853 -2.055 -6.343 300 H GLU 43 HN GLU 43 -6.188 -0.627 -6.519 301 HA GLU 43 HA GLU 43 -8.332 -1.028 -8.510 302 1HB GLU 43 HB2 GLU 43 -7.752 -2.375 -6.217 303 2HB GLU 43 HB1 GLU 43 -8.956 -1.246 -5.625 304 1HG GLU 43 HG2 GLU 43 -10.616 -2.369 -6.633 305 2HG GLU 43 HG1 GLU 43 -9.763 -2.338 -8.176 306 H SER 44 HN SER 44 -7.072 1.620 -7.218 307 HA SER 44 HA SER 44 -9.747 2.917 -6.839 308 1HB SER 44 HB2 SER 44 -8.932 4.173 -5.079 309 2HB SER 44 HB1 SER 44 -7.916 2.748 -4.884 310 HG SER 44 HG SER 44 -6.246 3.806 -5.749 311 H ASN 45 HN ASN 45 -7.747 2.495 -9.189 312 HA ASN 45 HA ASN 45 -7.136 3.742 -11.079 313 1HB ASN 45 HB2 ASN 45 -9.107 5.600 -9.751 314 2HB ASN 45 HB1 ASN 45 -8.217 6.106 -11.184 315 1HD2 ASN 45 HD22 ASN 45 -10.510 2.745 -11.750 316 2HD2 ASN 45 HD21 ASN 45 -9.507 2.850 -10.384 317 H GLY 46 HN GLY 46 -5.691 3.830 -8.463 318 1HA GLY 46 HA2 GLY 46 -3.812 4.886 -7.577 319 2HA GLY 46 HA1 GLY 46 -3.595 5.621 -9.159 320 H THR 47 HN THR 47 -6.610 6.192 -7.608 321 HA THR 47 HA THR 47 -5.908 9.039 -7.281 322 HB THR 47 HB THR 47 -8.263 9.418 -7.017 323 HG1 THR 47 HG1 THR 47 -8.219 6.720 -6.319 324 1HG2 THR 47 HG21 THR 47 -7.330 8.563 -9.297 325 2HG2 THR 47 HG23 THR 47 -8.238 7.096 -8.928 326 3HG2 THR 47 HG22 THR 47 -9.078 8.641 -9.072 327 H LEU 48 HN LEU 48 -5.906 6.214 -5.409 328 HA LEU 48 HA LEU 48 -6.612 7.409 -2.870 329 1HB LEU 48 HB2 LEU 48 -6.995 5.108 -2.908 330 2HB LEU 48 HB1 LEU 48 -5.557 4.785 -3.877 331 HG LEU 48 HG LEU 48 -5.059 5.976 -1.235 332 1HD1 LEU 48 HD12 LEU 48 -6.983 4.212 -1.094 333 2HD1 LEU 48 HD11 LEU 48 -5.662 3.060 -1.302 334 3HD1 LEU 48 HD13 LEU 48 -5.656 4.170 0.068 335 1HD2 LEU 48 HD21 LEU 48 -3.635 4.585 -3.220 336 2HD2 LEU 48 HD23 LEU 48 -3.025 5.090 -1.645 337 3HD2 LEU 48 HD22 LEU 48 -3.721 3.482 -1.848 338 H THR 49 HN THR 49 -5.082 7.925 -1.216 339 HA THR 49 HA THR 49 -2.264 8.128 -2.163 340 HB THR 49 HB THR 49 -2.024 10.250 -1.123 341 HG1 THR 49 HG1 THR 49 -3.282 10.901 0.449 342 1HG2 THR 49 HG22 THR 49 -4.742 10.123 -2.459 343 2HG2 THR 49 HG21 THR 49 -3.823 11.602 -2.188 344 3HG2 THR 49 HG23 THR 49 -3.196 10.361 -3.271 345 H LEU 50 HN LEU 50 -0.729 7.488 -0.743 346 HA LEU 50 HA LEU 50 -1.394 5.678 1.314 347 1HB LEU 50 HB2 LEU 50 0.755 5.392 0.493 348 2HB LEU 50 HB1 LEU 50 1.051 7.120 0.354 349 HG LEU 50 HG LEU 50 1.114 7.181 2.904 350 1HD1 LEU 50 HD11 LEU 50 -0.037 4.977 3.175 351 2HD1 LEU 50 HD13 LEU 50 1.390 4.188 2.504 352 3HD1 LEU 50 HD12 LEU 50 1.501 5.056 4.035 353 1HD2 LEU 50 HD22 LEU 50 3.049 6.737 1.017 354 2HD2 LEU 50 HD21 LEU 50 3.380 7.003 2.728 355 3HD2 LEU 50 HD23 LEU 50 3.295 5.360 2.092 356 H SER 51 HN SER 51 -1.728 6.054 3.519 357 HA SER 51 HA SER 51 -2.206 8.776 4.356 358 1HB SER 51 HB2 SER 51 -3.367 7.810 6.043 359 2HB SER 51 HB1 SER 51 -3.598 6.558 4.934 360 HG SER 51 HG SER 51 -2.542 6.513 7.303 361 H HIS 52 HN HIS 52 -0.377 6.048 5.719 362 HA HIS 52 HA HIS 52 1.984 7.641 6.254 363 1HB HIS 52 HB2 HIS 52 1.824 7.675 8.682 364 2HB HIS 52 HB1 HIS 52 0.372 8.435 8.026 365 HD1 HIS 52 HD1 HIS 52 0.488 6.931 10.842 366 HD2 HIS 52 HD2 HIS 52 -0.978 5.321 7.278 367 HE1 HIS 52 HE1 HIS 52 -1.076 5.037 11.479 368 H PHE 53 HN PHE 53 3.738 6.253 6.850 369 HA PHE 53 HA PHE 53 3.318 3.443 6.350 370 1HB PHE 53 HB2 PHE 53 5.660 5.062 7.306 371 2HB PHE 53 HB1 PHE 53 5.707 3.295 7.326 372 HD1 PHE 53 HD2 PHE 53 4.809 6.147 5.086 373 HD2 PHE 53 HD1 PHE 53 6.309 2.136 5.387 374 HE1 PHE 53 HE2 PHE 53 5.236 6.128 2.651 375 HE2 PHE 53 HE1 PHE 53 6.740 2.113 2.946 376 HZ PHE 53 HZ PHE 53 6.206 4.107 1.579 377 H GLY 54 HN GLY 54 2.156 2.331 7.750 378 1HA GLY 54 HA2 GLY 54 2.812 1.137 10.016 379 2HA GLY 54 HA1 GLY 54 2.405 2.703 10.646 380 H LYS 55 HN LYS 55 0.858 0.856 11.611 381 HA LYS 55 HA LYS 55 -1.579 0.611 9.952 382 1HB LYS 55 HB2 LYS 55 -2.232 -0.412 12.444 383 2HB LYS 55 HB1 LYS 55 -1.669 -1.358 11.070 384 1HG LYS 55 HG2 LYS 55 0.673 -1.051 11.852 385 2HG LYS 55 HG1 LYS 55 0.066 -0.176 13.259 386 1HD LYS 55 HD2 LYS 55 -0.518 -2.084 14.317 387 2HD LYS 55 HD1 LYS 55 -1.285 -2.739 12.870 388 1HE LYS 55 HE2 LYS 55 0.453 -4.171 12.738 389 2HE LYS 55 HE1 LYS 55 1.436 -2.784 12.266 390 1HZ LYS 55 HZ2 LYS 55 0.978 -3.020 15.106 391 2HZ LYS 55 HZ1 LYS 55 1.878 -4.297 14.439 392 3HZ LYS 55 HZ3 LYS 55 2.416 -2.698 14.260 393 H CYS 56 HN CYS 56 -3.330 1.933 10.228 394 HA CYS 56 HA CYS 56 -3.264 4.390 11.477 395 1HB CYS 56 HB2 CYS 56 -5.454 2.539 10.713 396 2HB CYS 56 HB1 CYS 56 -5.885 3.816 11.851 No H/Q in entry = 396 Start of MODEL 24 Raw file had 401 H/Q atoms Start of MODEL 24 1 1H LEU 1 HT2 LEU 1 11.365 5.208 5.378 2 2H LEU 1 HT1 LEU 1 11.203 3.741 4.538 3 3H LEU 1 HT3 LEU 1 11.722 3.740 6.153 4 HA LEU 1 HA LEU 1 13.822 4.457 5.655 5 1HB LEU 1 HB2 LEU 1 13.000 3.076 3.085 6 2HB LEU 1 HB1 LEU 1 14.611 3.112 3.803 7 HG LEU 1 HG LEU 1 12.687 2.162 5.740 8 1HD1 LEU 1 HD12 LEU 1 11.889 1.473 3.201 9 2HD1 LEU 1 HD11 LEU 1 12.925 0.112 3.635 10 3HD1 LEU 1 HD13 LEU 1 11.543 0.528 4.650 11 1HD2 LEU 1 HD21 LEU 1 15.098 0.965 4.339 12 2HD2 LEU 1 HD23 LEU 1 15.068 1.743 5.921 13 3HD2 LEU 1 HD22 LEU 1 14.264 0.190 5.687 14 H ALA 2 HN ALA 2 12.569 6.791 5.276 15 HA ALA 2 HA ALA 2 12.974 8.842 4.184 16 1HB ALA 2 HB1 ALA 2 15.136 7.377 3.434 17 2HB ALA 2 HB3 ALA 2 14.362 7.618 1.867 18 3HB ALA 2 HB2 ALA 2 14.821 9.010 2.848 19 H ALA 3 HN ALA 3 11.770 9.965 2.635 20 HA ALA 3 HA ALA 3 10.288 10.277 0.828 21 1HB ALA 3 HB2 ALA 3 11.846 8.210 -0.051 22 2HB ALA 3 HB1 ALA 3 10.258 7.444 -0.014 23 3HB ALA 3 HB3 ALA 3 10.512 8.902 -0.974 24 H VAL 4 HN VAL 4 8.248 10.556 1.575 25 HA VAL 4 HA VAL 4 6.915 8.288 2.963 26 HB VAL 4 HB VAL 4 5.172 10.187 3.418 27 1HG1 VAL 4 HG13 VAL 4 7.736 9.496 4.654 28 2HG1 VAL 4 HG12 VAL 4 7.198 11.125 5.066 29 3HG1 VAL 4 HG11 VAL 4 6.159 9.741 5.404 30 1HG2 VAL 4 HG21 VAL 4 6.263 11.717 1.725 31 2HG2 VAL 4 HG23 VAL 4 6.065 12.432 3.325 32 3HG2 VAL 4 HG22 VAL 4 7.644 11.835 2.815 33 H SER 5 HN SER 5 6.707 7.278 0.743 34 HA SER 5 HA SER 5 4.096 7.289 -0.219 35 1HB SER 5 HB2 SER 5 4.046 9.427 -1.101 36 2HB SER 5 HB1 SER 5 5.782 9.460 -1.391 37 HG SER 5 HG SER 5 3.707 8.384 -2.931 38 H VAL 6 HN VAL 6 3.903 5.572 -1.650 39 HA VAL 6 HA VAL 6 6.469 4.525 -2.777 40 HB VAL 6 HB VAL 6 4.000 2.959 -1.972 41 1HG1 VAL 6 HG11 VAL 6 6.672 2.241 -3.162 42 2HG1 VAL 6 HG13 VAL 6 5.799 1.077 -2.166 43 3HG1 VAL 6 HG12 VAL 6 5.066 1.698 -3.644 44 1HG2 VAL 6 HG21 VAL 6 5.202 3.906 -0.029 45 2HG2 VAL 6 HG23 VAL 6 5.408 2.156 -0.107 46 3HG2 VAL 6 HG22 VAL 6 6.712 3.221 -0.630 47 H ASP 7 HN ASP 7 6.164 3.226 -4.803 48 HA ASP 7 HA ASP 7 4.044 4.471 -6.499 49 1HB ASP 7 HB2 ASP 7 6.287 4.974 -7.295 50 2HB ASP 7 HB1 ASP 7 6.732 3.268 -7.229 51 H CYS 8 HN CYS 8 3.236 2.976 -8.279 52 HA CYS 8 HA CYS 8 3.368 0.101 -7.559 53 1HB CYS 8 HB2 CYS 8 0.708 1.482 -7.991 54 2HB CYS 8 HB1 CYS 8 0.992 -0.159 -7.410 55 H SER 9 HN SER 9 4.642 1.038 -9.735 56 HA SER 9 HA SER 9 2.867 1.031 -12.069 57 1HB SER 9 HB2 SER 9 4.639 2.379 -12.618 58 2HB SER 9 HB1 SER 9 5.748 1.520 -11.552 59 HG SER 9 HG SER 9 6.419 0.731 -13.399 60 H GLU 10 HN GLU 10 3.866 -1.348 -10.115 61 HA GLU 10 HA GLU 10 3.957 -3.329 -12.357 62 1HB GLU 10 HB2 GLU 10 5.452 -4.719 -10.998 63 2HB GLU 10 HB1 GLU 10 6.164 -3.121 -11.225 64 1HG GLU 10 HG2 GLU 10 4.446 -3.158 -8.889 65 2HG GLU 10 HG1 GLU 10 5.685 -4.408 -8.776 66 H TYR 11 HN TYR 11 2.294 -2.220 -9.661 67 HA TYR 11 HA TYR 11 1.261 -4.785 -8.747 68 1HB TYR 11 HB2 TYR 11 0.830 -1.882 -8.097 69 2HB TYR 11 HB1 TYR 11 -0.318 -3.069 -7.495 70 HD1 TYR 11 HD2 TYR 11 3.163 -1.888 -7.391 71 HD2 TYR 11 HD1 TYR 11 0.384 -4.776 -5.841 72 HE1 TYR 11 HE2 TYR 11 4.778 -2.484 -5.610 73 HE2 TYR 11 HE1 TYR 11 2.009 -5.375 -4.051 74 HH TYR 11 HH TYR 11 5.079 -4.849 -4.119 75 HA PRO 12 HA PRO 12 -0.710 -4.797 -7.576 76 1HB PRO 12 HB2 PRO 12 -2.907 -6.456 -7.594 77 2HB PRO 12 HB1 PRO 12 -3.001 -4.709 -7.333 78 1HG PRO 12 HG2 PRO 12 -3.882 -6.266 -9.676 79 2HG PRO 12 HG1 PRO 12 -4.246 -4.582 -9.271 80 1HD PRO 12 HD2 PRO 12 -2.265 -5.605 -11.104 81 2HD PRO 12 HD1 PRO 12 -2.728 -3.944 -10.923 82 H LYS 13 HN LYS 13 -0.652 -7.075 -6.555 83 HA LYS 13 HA LYS 13 0.391 -9.060 -8.533 84 1HB LYS 13 HB2 LYS 13 1.536 -9.028 -5.784 85 2HB LYS 13 HB1 LYS 13 2.313 -9.390 -7.322 86 1HG LYS 13 HG2 LYS 13 2.138 -6.932 -7.889 87 2HG LYS 13 HG1 LYS 13 1.611 -6.658 -6.227 88 1HD LYS 13 HD2 LYS 13 3.846 -6.403 -5.840 89 2HD LYS 13 HD1 LYS 13 3.827 -8.166 -5.786 90 1HE LYS 13 HE2 LYS 13 4.025 -7.716 -8.480 91 2HE LYS 13 HE1 LYS 13 4.948 -6.359 -7.833 92 1HZ LYS 13 HZ3 LYS 13 5.570 -8.732 -6.426 93 2HZ LYS 13 HZ2 LYS 13 5.784 -8.980 -8.092 94 3HZ LYS 13 HZ1 LYS 13 6.600 -7.714 -7.306 95 HA PRO 14 HA PRO 14 -2.481 -11.719 -6.467 96 1HB PRO 14 HB2 PRO 14 -1.658 -14.063 -7.640 97 2HB PRO 14 HB1 PRO 14 -2.647 -12.846 -8.467 98 1HG PRO 14 HG2 PRO 14 0.243 -13.472 -8.826 99 2HG PRO 14 HG1 PRO 14 -0.901 -12.756 -9.973 100 1HD PRO 14 HD2 PRO 14 1.056 -11.361 -8.501 101 2HD PRO 14 HD1 PRO 14 -0.283 -10.636 -9.370 102 H ALA 15 HN ALA 15 0.512 -11.305 -5.515 103 HA ALA 15 HA ALA 15 0.335 -13.275 -3.351 104 1HB ALA 15 HB3 ALA 15 2.173 -13.604 -5.631 105 2HB ALA 15 HB2 ALA 15 2.968 -13.661 -4.058 106 3HB ALA 15 HB1 ALA 15 1.658 -14.782 -4.424 107 H CYS 16 HN CYS 16 0.451 -11.711 -1.772 108 HA CYS 16 HA CYS 16 2.284 -9.441 -2.034 109 1HB CYS 16 HB2 CYS 16 0.484 -10.348 0.233 110 2HB CYS 16 HB1 CYS 16 1.436 -8.864 0.256 111 H THR 17 HN THR 17 4.127 -9.073 -0.714 112 HA THR 17 HA THR 17 5.772 -11.304 -0.142 113 HB THR 17 HB THR 17 7.256 -9.759 0.935 114 HG1 THR 17 HG1 THR 17 4.897 -8.249 1.315 115 1HG2 THR 17 HG22 THR 17 6.467 -9.364 -1.558 116 2HG2 THR 17 HG21 THR 17 5.802 -7.876 -0.884 117 3HG2 THR 17 HG23 THR 17 7.531 -8.203 -0.764 118 H LEU 18 HN LEU 18 6.679 -11.054 2.488 119 HA LEU 18 HA LEU 18 4.225 -11.809 4.016 120 1HB LEU 18 HB2 LEU 18 5.617 -13.392 5.281 121 2HB LEU 18 HB1 LEU 18 5.710 -13.740 3.555 122 HG LEU 18 HG LEU 18 7.726 -11.801 4.374 123 1HD1 LEU 18 HD13 LEU 18 7.526 -13.107 6.501 124 2HD1 LEU 18 HD12 LEU 18 7.873 -14.575 5.589 125 3HD1 LEU 18 HD11 LEU 18 9.092 -13.307 5.716 126 1HD2 LEU 18 HD21 LEU 18 7.519 -13.286 2.266 127 2HD2 LEU 18 HD23 LEU 18 9.114 -13.151 3.005 128 3HD2 LEU 18 HD22 LEU 18 8.132 -14.589 3.284 129 H GLU 19 HN GLU 19 7.252 -10.022 4.049 130 HA GLU 19 HA GLU 19 7.473 -9.384 6.776 131 1HB GLU 19 HB2 GLU 19 7.953 -7.693 4.309 132 2HB GLU 19 HB1 GLU 19 8.337 -7.127 5.936 133 1HG GLU 19 HG2 GLU 19 10.290 -8.235 5.828 134 2HG GLU 19 HG1 GLU 19 9.393 -9.749 5.718 135 H TYR 20 HN TYR 20 6.207 -8.157 8.171 136 HA TYR 20 HA TYR 20 3.667 -7.175 7.047 137 1HB TYR 20 HB2 TYR 20 3.708 -8.537 9.149 138 2HB TYR 20 HB1 TYR 20 4.531 -7.194 9.945 139 HD1 TYR 20 HD2 TYR 20 1.786 -7.149 7.386 140 HD2 TYR 20 HD1 TYR 20 2.958 -6.267 11.428 141 HE1 TYR 20 HE2 TYR 20 -0.392 -6.018 7.770 142 HE2 TYR 20 HE1 TYR 20 0.784 -5.139 11.809 143 HH TYR 20 HH TYR 20 -1.177 -4.590 10.948 144 H ARG 21 HN ARG 21 4.521 -5.349 5.916 145 HA ARG 21 HA ARG 21 5.260 -3.053 7.690 146 1HB ARG 21 HB2 ARG 21 5.644 -3.116 4.692 147 2HB ARG 21 HB1 ARG 21 6.460 -2.100 5.882 148 1HG ARG 21 HG2 ARG 21 7.116 -4.618 6.757 149 2HG ARG 21 HG1 ARG 21 7.092 -4.841 5.007 150 1HD ARG 21 HD2 ARG 21 8.455 -2.410 6.083 151 2HD ARG 21 HD1 ARG 21 9.277 -3.961 6.257 152 HE ARG 21 HE ARG 21 8.274 -3.403 3.554 153 1HH1 ARG 21 HH11 ARG 21 10.591 -1.856 5.345 154 2HH1 ARG 21 HH12 ARG 21 11.942 -2.322 4.366 155 1HH2 ARG 21 HH21 ARG 21 10.130 -4.602 2.481 156 2HH2 ARG 21 HH22 ARG 21 11.681 -3.876 2.744 157 HA PRO 22 HA PRO 22 0.874 -2.714 6.263 158 1HB PRO 22 HB2 PRO 22 0.080 -1.487 8.621 159 2HB PRO 22 HB1 PRO 22 0.068 -3.252 8.339 160 1HG PRO 22 HG2 PRO 22 2.028 -1.576 9.869 161 2HG PRO 22 HG1 PRO 22 1.511 -3.246 10.164 162 1HD PRO 22 HD2 PRO 22 3.926 -2.586 8.995 163 2HD PRO 22 HD1 PRO 22 3.082 -4.126 8.723 164 H LEU 23 HN LEU 23 0.380 -1.043 4.932 165 HA LEU 23 HA LEU 23 1.271 1.673 5.803 166 1HB LEU 23 HB2 LEU 23 0.303 0.625 3.116 167 2HB LEU 23 HB1 LEU 23 0.916 2.241 3.419 168 HG LEU 23 HG LEU 23 2.511 -0.253 4.006 169 1HD1 LEU 23 HD11 LEU 23 1.893 -0.147 1.609 170 2HD1 LEU 23 HD13 LEU 23 2.582 1.474 1.521 171 3HD1 LEU 23 HD12 LEU 23 3.622 0.089 1.861 172 1HD2 LEU 23 HD21 LEU 23 3.164 2.687 3.720 173 2HD2 LEU 23 HD23 LEU 23 3.344 1.680 5.158 174 3HD2 LEU 23 HD22 LEU 23 4.396 1.425 3.765 175 H CYS 24 HN CYS 24 -0.522 3.388 5.702 176 HA CYS 24 HA CYS 24 -3.210 2.053 5.890 177 1HB CYS 24 HB2 CYS 24 -2.674 2.816 8.095 178 2HB CYS 24 HB1 CYS 24 -2.121 4.355 7.516 179 H GLY 25 HN GLY 25 -4.932 3.010 4.744 180 1HA GLY 25 HA2 GLY 25 -4.117 5.188 2.913 181 2HA GLY 25 HA1 GLY 25 -5.406 4.148 2.649 182 H SER 26 HN SER 26 -5.223 7.066 2.630 183 HA SER 26 HA SER 26 -6.164 8.419 4.848 184 1HB SER 26 HB2 SER 26 -5.664 9.456 2.634 185 2HB SER 26 HB1 SER 26 -7.179 8.811 2.010 186 HG SER 26 HG SER 26 -7.223 10.286 4.388 187 H ASP 27 HN ASP 27 -7.899 5.985 3.060 188 HA ASP 27 HA ASP 27 -10.517 6.842 4.107 189 1HB ASP 27 HB2 ASP 27 -11.266 4.659 2.994 190 2HB ASP 27 HB1 ASP 27 -10.619 5.897 1.918 191 H ASN 28 HN ASN 28 -8.269 5.984 5.901 192 HA ASN 28 HA ASN 28 -7.979 4.685 7.826 193 1HB ASN 28 HB2 ASN 28 -10.087 5.724 8.484 194 2HB ASN 28 HB1 ASN 28 -10.998 4.544 7.542 195 1HD2 ASN 28 HD22 ASN 28 -10.999 2.164 10.127 196 2HD2 ASN 28 HD21 ASN 28 -11.626 2.669 8.633 197 H LYS 29 HN LYS 29 -8.143 3.396 5.057 198 HA LYS 29 HA LYS 29 -8.953 0.645 5.854 199 1HB LYS 29 HB2 LYS 29 -9.605 1.792 3.594 200 2HB LYS 29 HB1 LYS 29 -7.947 1.417 3.126 201 1HG LYS 29 HG2 LYS 29 -8.285 -0.932 3.462 202 2HG LYS 29 HG1 LYS 29 -9.839 -0.658 4.251 203 1HD LYS 29 HD2 LYS 29 -10.797 0.175 2.170 204 2HD LYS 29 HD1 LYS 29 -9.234 0.039 1.363 205 1HE LYS 29 HE2 LYS 29 -9.685 -2.488 2.504 206 2HE LYS 29 HE1 LYS 29 -11.239 -2.010 1.819 207 1HZ LYS 29 HZ1 LYS 29 -9.170 -1.322 0.036 208 2HZ LYS 29 HZ3 LYS 29 -9.004 -2.954 0.468 209 3HZ LYS 29 HZ2 LYS 29 -10.463 -2.398 -0.201 210 H THR 30 HN THR 30 -7.239 -0.132 7.065 211 HA THR 30 HA THR 30 -4.477 0.437 6.399 212 HB THR 30 HB THR 30 -5.626 -1.736 8.177 213 HG1 THR 30 HG1 THR 30 -5.760 -0.241 9.636 214 1HG2 THR 30 HG21 THR 30 -2.840 -0.708 7.664 215 2HG2 THR 30 HG23 THR 30 -3.260 -1.453 9.206 216 3HG2 THR 30 HG22 THR 30 -3.408 -2.376 7.710 217 H TYR 31 HN TYR 31 -3.307 -0.547 4.832 218 HA TYR 31 HA TYR 31 -4.343 -3.063 3.702 219 1HB TYR 31 HB2 TYR 31 -2.068 -2.186 2.264 220 2HB TYR 31 HB1 TYR 31 -3.721 -2.157 1.746 221 HD1 TYR 31 HD2 TYR 31 -1.106 -0.320 3.310 222 HD2 TYR 31 HD1 TYR 31 -5.036 -0.022 1.728 223 HE1 TYR 31 HE2 TYR 31 -0.940 2.183 3.276 224 HE2 TYR 31 HE1 TYR 31 -4.883 2.430 1.687 225 HH TYR 31 HH TYR 31 -3.251 4.136 1.660 226 H GLY 32 HN GLY 32 -3.525 -4.854 4.572 227 1HA GLY 32 HA2 GLY 32 -1.928 -5.571 6.467 228 2HA GLY 32 HA1 GLY 32 -1.691 -6.412 4.942 229 H ASN 33 HN ASN 33 -0.305 -4.850 3.388 230 HA ASN 33 HA ASN 33 1.768 -3.378 4.778 231 1HB ASN 33 HB2 ASN 33 3.599 -4.966 3.841 232 2HB ASN 33 HB1 ASN 33 2.764 -5.430 5.308 233 1HD2 ASN 33 HD22 ASN 33 2.828 -8.184 2.620 234 2HD2 ASN 33 HD21 ASN 33 4.045 -7.101 3.093 235 H LYS 34 HN LYS 34 3.752 -3.408 2.915 236 HA LYS 34 HA LYS 34 3.056 -1.555 1.077 237 1HB LYS 34 HB2 LYS 34 5.118 -1.941 0.128 238 2HB LYS 34 HB1 LYS 34 5.320 -2.769 1.655 239 1HG LYS 34 HG2 LYS 34 4.794 -4.916 0.612 240 2HG LYS 34 HG1 LYS 34 4.484 -4.112 -0.931 241 1HD LYS 34 HD2 LYS 34 7.122 -3.605 0.363 242 2HD LYS 34 HD1 LYS 34 6.867 -5.195 -0.358 243 1HE LYS 34 HE2 LYS 34 7.533 -4.155 -2.276 244 2HE LYS 34 HE1 LYS 34 5.862 -3.593 -2.318 245 1HZ LYS 34 HZ2 LYS 34 6.675 -1.672 -0.916 246 2HZ LYS 34 HZ1 LYS 34 8.251 -2.158 -1.327 247 3HZ LYS 34 HZ3 LYS 34 7.168 -1.682 -2.542 248 H CYS 35 HN CYS 35 2.985 -5.082 0.305 249 HA CYS 35 HA CYS 35 1.983 -4.755 -2.311 250 1HB CYS 35 HB2 CYS 35 2.832 -6.901 -1.636 251 2HB CYS 35 HB1 CYS 35 1.648 -7.021 -0.335 252 H ASN 36 HN ASN 36 0.132 -5.437 0.687 253 HA ASN 36 HA ASN 36 -2.437 -5.314 -0.518 254 1HB ASN 36 HB2 ASN 36 -1.584 -4.554 2.287 255 2HB ASN 36 HB1 ASN 36 -3.259 -4.648 1.764 256 1HD2 ASN 36 HD22 ASN 36 -1.164 -8.167 2.119 257 2HD2 ASN 36 HD21 ASN 36 -0.303 -6.722 1.939 258 H PHE 37 HN PHE 37 -0.166 -2.797 0.238 259 HA PHE 37 HA PHE 37 -2.194 -0.723 0.275 260 1HB PHE 37 HB2 PHE 37 -0.095 -0.335 1.451 261 2HB PHE 37 HB1 PHE 37 0.806 -0.442 0.081 262 HD1 PHE 37 HD1 PHE 37 -2.475 1.058 0.500 263 HD2 PHE 37 HD2 PHE 37 1.641 1.739 -0.323 264 HE1 PHE 37 HE1 PHE 37 -3.025 3.398 -0.013 265 HE2 PHE 37 HE2 PHE 37 1.141 4.113 -0.877 266 HZ PHE 37 HZ PHE 37 -1.198 4.954 -0.720 267 H CYS 38 HN CYS 38 0.531 -1.240 -1.873 268 HA CYS 38 HA CYS 38 -0.183 0.457 -3.948 269 1HB CYS 38 HB2 CYS 38 1.395 -2.043 -3.778 270 2HB CYS 38 HB1 CYS 38 0.757 -1.676 -5.379 271 H ASN 39 HN ASN 39 -1.670 -2.550 -2.995 272 HA ASN 39 HA ASN 39 -3.206 -2.891 -5.435 273 1HB ASN 39 HB2 ASN 39 -3.731 -3.891 -2.612 274 2HB ASN 39 HB1 ASN 39 -4.584 -4.433 -4.058 275 1HD2 ASN 39 HD21 ASN 39 -3.555 -6.603 -3.209 276 2HD2 ASN 39 HD22 ASN 39 -2.011 -6.978 -3.804 277 H ALA 40 HN ALA 40 -3.945 -1.610 -2.171 278 HA ALA 40 HA ALA 40 -6.554 -0.623 -2.684 279 1HB ALA 40 HB2 ALA 40 -4.758 -0.498 -0.566 280 2HB ALA 40 HB1 ALA 40 -4.865 1.186 -1.078 281 3HB ALA 40 HB3 ALA 40 -6.324 0.313 -0.611 282 H VAL 41 HN VAL 41 -3.473 0.393 -3.856 283 HA VAL 41 HA VAL 41 -4.398 3.068 -4.680 284 HB VAL 41 HB VAL 41 -1.814 1.522 -5.038 285 1HG1 VAL 41 HG13 VAL 41 -2.767 3.477 -6.783 286 2HG1 VAL 41 HG12 VAL 41 -1.705 4.361 -5.690 287 3HG1 VAL 41 HG11 VAL 41 -1.087 2.979 -6.595 288 1HG2 VAL 41 HG22 VAL 41 -2.753 2.891 -2.876 289 2HG2 VAL 41 HG21 VAL 41 -1.040 2.718 -3.257 290 3HG2 VAL 41 HG23 VAL 41 -1.906 4.178 -3.735 291 H VAL 42 HN VAL 42 -3.739 -0.109 -6.083 292 HA VAL 42 HA VAL 42 -4.205 0.804 -8.825 293 HB VAL 42 HB VAL 42 -3.740 -1.417 -9.480 294 1HG1 VAL 42 HG13 VAL 42 -2.125 -0.202 -7.490 295 2HG1 VAL 42 HG12 VAL 42 -2.161 -1.929 -7.136 296 3HG1 VAL 42 HG11 VAL 42 -1.627 -1.364 -8.720 297 1HG2 VAL 42 HG23 VAL 42 -5.472 -2.490 -8.073 298 2HG2 VAL 42 HG22 VAL 42 -3.937 -3.340 -7.967 299 3HG2 VAL 42 HG21 VAL 42 -4.441 -2.281 -6.661 300 H GLU 43 HN GLU 43 -6.191 -0.035 -6.209 301 HA GLU 43 HA GLU 43 -8.398 -1.038 -7.868 302 1HB GLU 43 HB2 GLU 43 -9.520 -0.981 -5.535 303 2HB GLU 43 HB1 GLU 43 -8.276 -2.160 -5.782 304 1HG GLU 43 HG2 GLU 43 -6.976 -1.199 -4.244 305 2HG GLU 43 HG1 GLU 43 -7.285 0.423 -4.864 306 H SER 44 HN SER 44 -7.166 1.881 -6.556 307 HA SER 44 HA SER 44 -9.792 3.243 -7.017 308 1HB SER 44 HB2 SER 44 -8.664 3.483 -4.758 309 2HB SER 44 HB1 SER 44 -7.371 4.355 -5.574 310 HG SER 44 HG SER 44 -8.684 5.975 -5.151 311 H ASN 45 HN ASN 45 -7.411 2.460 -8.921 312 HA ASN 45 HA ASN 45 -6.626 3.414 -10.929 313 1HB ASN 45 HB2 ASN 45 -8.880 5.054 -10.211 314 2HB ASN 45 HB1 ASN 45 -7.572 6.090 -10.766 315 1HD2 ASN 45 HD22 ASN 45 -8.505 3.156 -13.469 316 2HD2 ASN 45 HD21 ASN 45 -8.190 2.743 -11.853 317 H GLY 46 HN GLY 46 -5.822 4.213 -7.895 318 1HA GLY 46 HA2 GLY 46 -3.708 5.021 -7.179 319 2HA GLY 46 HA1 GLY 46 -3.450 5.739 -8.764 320 H THR 47 HN THR 47 -6.555 6.384 -7.601 321 HA THR 47 HA THR 47 -5.899 9.199 -7.152 322 HB THR 47 HB THR 47 -8.391 7.535 -7.330 323 HG1 THR 47 HG1 THR 47 -7.156 9.635 -8.621 324 1HG2 THR 47 HG22 THR 47 -8.109 10.119 -5.829 325 2HG2 THR 47 HG21 THR 47 -9.601 9.763 -6.700 326 3HG2 THR 47 HG23 THR 47 -9.054 8.688 -5.414 327 H LEU 48 HN LEU 48 -6.087 6.334 -5.301 328 HA LEU 48 HA LEU 48 -6.777 7.569 -2.775 329 1HB LEU 48 HB2 LEU 48 -7.335 5.286 -2.923 330 2HB LEU 48 HB1 LEU 48 -5.829 4.877 -3.741 331 HG LEU 48 HG LEU 48 -5.349 6.043 -1.135 332 1HD1 LEU 48 HD11 LEU 48 -7.629 4.864 -0.917 333 2HD1 LEU 48 HD13 LEU 48 -6.704 3.373 -1.090 334 3HD1 LEU 48 HD12 LEU 48 -6.371 4.465 0.255 335 1HD2 LEU 48 HD21 LEU 48 -4.366 3.954 -2.889 336 2HD2 LEU 48 HD23 LEU 48 -3.520 4.803 -1.595 337 3HD2 LEU 48 HD22 LEU 48 -4.485 3.373 -1.228 338 H THR 49 HN THR 49 -5.253 8.055 -1.122 339 HA THR 49 HA THR 49 -2.404 8.036 -2.019 340 HB THR 49 HB THR 49 -2.069 10.177 -1.183 341 HG1 THR 49 HG1 THR 49 -4.472 10.020 0.296 342 1HG2 THR 49 HG21 THR 49 -4.104 9.886 -2.938 343 2HG2 THR 49 HG23 THR 49 -4.964 10.686 -1.624 344 3HG2 THR 49 HG22 THR 49 -3.561 11.461 -2.360 345 H LEU 50 HN LEU 50 -0.883 7.461 -0.449 346 HA LEU 50 HA LEU 50 -1.694 5.636 1.564 347 1HB LEU 50 HB2 LEU 50 0.484 5.397 0.717 348 2HB LEU 50 HB1 LEU 50 0.833 7.117 0.835 349 HG LEU 50 HG LEU 50 0.763 6.827 3.375 350 1HD1 LEU 50 HD13 LEU 50 -0.454 4.551 3.062 351 2HD1 LEU 50 HD12 LEU 50 1.154 3.914 2.715 352 3HD1 LEU 50 HD11 LEU 50 0.816 4.646 4.283 353 1HD2 LEU 50 HD23 LEU 50 2.755 5.798 1.433 354 2HD2 LEU 50 HD22 LEU 50 2.928 7.042 2.672 355 3HD2 LEU 50 HD21 LEU 50 3.003 5.337 3.117 356 H SER 51 HN SER 51 -1.033 6.129 4.000 357 HA SER 51 HA SER 51 -1.971 8.832 4.716 358 1HB SER 51 HB2 SER 51 -2.995 7.823 6.531 359 2HB SER 51 HB1 SER 51 -3.387 6.693 5.330 360 HG SER 51 HG SER 51 -1.741 5.440 6.093 361 H HIS 52 HN HIS 52 -0.065 6.090 5.785 362 HA HIS 52 HA HIS 52 2.329 7.564 6.381 363 1HB HIS 52 HB2 HIS 52 2.298 7.371 8.821 364 2HB HIS 52 HB1 HIS 52 0.862 8.271 8.322 365 HD1 HIS 52 HD1 HIS 52 0.848 6.607 10.991 366 HD2 HIS 52 HD2 HIS 52 -0.511 5.212 7.311 367 HE1 HIS 52 HE1 HIS 52 -0.755 4.690 11.472 368 H PHE 53 HN PHE 53 4.003 6.022 7.073 369 HA PHE 53 HA PHE 53 3.474 3.329 6.133 370 1HB PHE 53 HB2 PHE 53 5.864 4.607 7.464 371 2HB PHE 53 HB1 PHE 53 5.802 2.893 7.047 372 HD1 PHE 53 HD2 PHE 53 5.058 6.226 5.493 373 HD2 PHE 53 HD1 PHE 53 6.591 2.252 4.950 374 HE1 PHE 53 HE2 PHE 53 5.639 6.773 3.147 375 HE2 PHE 53 HE1 PHE 53 7.174 2.797 2.602 376 HZ PHE 53 HZ PHE 53 6.697 5.058 1.700 377 H GLY 54 HN GLY 54 2.159 2.128 7.383 378 1HA GLY 54 HA2 GLY 54 2.696 0.661 9.530 379 2HA GLY 54 HA1 GLY 54 2.369 2.174 10.302 380 H LYS 55 HN LYS 55 0.668 0.548 11.152 381 HA LYS 55 HA LYS 55 -1.701 0.319 9.422 382 1HB LYS 55 HB2 LYS 55 -2.561 -0.314 11.984 383 2HB LYS 55 HB1 LYS 55 -2.009 -1.477 10.783 384 1HG LYS 55 HG2 LYS 55 0.220 -1.461 11.685 385 2HG LYS 55 HG1 LYS 55 -0.140 -0.069 12.708 386 1HD LYS 55 HD2 LYS 55 -2.073 -1.768 13.550 387 2HD LYS 55 HD1 LYS 55 -0.822 -2.930 13.104 388 1HE LYS 55 HE2 LYS 55 0.733 -2.027 14.630 389 2HE LYS 55 HE1 LYS 55 -0.159 -0.512 14.779 390 1HZ LYS 55 HZ2 LYS 55 -1.763 -2.746 15.509 391 2HZ LYS 55 HZ1 LYS 55 -0.340 -2.688 16.436 392 3HZ LYS 55 HZ3 LYS 55 -1.386 -1.353 16.405 393 H CYS 56 HN CYS 56 -3.565 1.590 9.617 394 HA CYS 56 HA CYS 56 -3.441 4.257 10.284 395 1HB CYS 56 HB2 CYS 56 -5.906 2.621 10.923 396 2HB CYS 56 HB1 CYS 56 -5.832 4.305 10.411 No H/Q in entry = 396 Start of MODEL 25 Raw file had 401 H/Q atoms Start of MODEL 25 1 1H LEU 1 HT2 LEU 1 12.792 16.888 0.588 2 2H LEU 1 HT1 LEU 1 13.132 17.665 -0.884 3 3H LEU 1 HT3 LEU 1 11.888 18.244 0.111 4 HA LEU 1 HA LEU 1 10.439 16.977 -0.950 5 1HB LEU 1 HB2 LEU 1 12.420 17.093 -2.715 6 2HB LEU 1 HB1 LEU 1 12.553 15.374 -2.340 7 HG LEU 1 HG LEU 1 9.816 15.759 -2.631 8 1HD1 LEU 1 HD12 LEU 1 10.289 18.017 -3.569 9 2HD1 LEU 1 HD11 LEU 1 11.285 17.267 -4.816 10 3HD1 LEU 1 HD13 LEU 1 9.552 16.943 -4.758 11 1HD2 LEU 1 HD22 LEU 1 11.358 13.903 -3.449 12 2HD2 LEU 1 HD21 LEU 1 10.071 14.358 -4.565 13 3HD2 LEU 1 HD23 LEU 1 11.719 14.928 -4.838 14 H ALA 2 HN ALA 2 9.659 15.774 0.800 15 HA ALA 2 HA ALA 2 10.929 13.091 1.187 16 1HB ALA 2 HB3 ALA 2 9.933 15.113 3.124 17 2HB ALA 2 HB2 ALA 2 9.540 13.433 3.487 18 3HB ALA 2 HB1 ALA 2 11.223 13.925 3.303 19 H ALA 3 HN ALA 3 8.998 13.513 -0.811 20 HA ALA 3 HA ALA 3 6.305 13.202 -0.218 21 1HB ALA 3 HB2 ALA 3 7.979 11.844 -2.339 22 2HB ALA 3 HB1 ALA 3 6.224 11.693 -2.274 23 3HB ALA 3 HB3 ALA 3 6.964 13.275 -2.518 24 H VAL 4 HN VAL 4 5.022 11.574 0.617 25 HA VAL 4 HA VAL 4 6.448 9.076 1.443 26 HB VAL 4 HB VAL 4 4.407 9.062 3.149 27 1HG1 VAL 4 HG11 VAL 4 6.850 9.160 3.680 28 2HG1 VAL 4 HG13 VAL 4 6.789 10.912 3.489 29 3HG1 VAL 4 HG12 VAL 4 5.874 10.133 4.780 30 1HG2 VAL 4 HG21 VAL 4 4.792 11.992 2.452 31 2HG2 VAL 4 HG23 VAL 4 3.312 11.054 2.251 32 3HG2 VAL 4 HG22 VAL 4 3.919 11.408 3.869 33 H SER 5 HN SER 5 5.847 7.490 0.064 34 HA SER 5 HA SER 5 3.129 6.594 -0.103 35 1HB SER 5 HB2 SER 5 3.474 7.062 -2.831 36 2HB SER 5 HB1 SER 5 2.368 7.925 -1.765 37 HG SER 5 HG SER 5 3.770 9.361 -2.829 38 H VAL 6 HN VAL 6 2.994 4.608 -1.398 39 HA VAL 6 HA VAL 6 5.633 3.293 -1.576 40 HB VAL 6 HB VAL 6 2.853 2.153 -1.974 41 1HG1 VAL 6 HG11 VAL 6 5.628 1.002 -1.885 42 2HG1 VAL 6 HG13 VAL 6 4.271 0.035 -1.306 43 3HG1 VAL 6 HG12 VAL 6 4.296 0.610 -2.973 44 1HG2 VAL 6 HG23 VAL 6 4.222 3.011 0.392 45 2HG2 VAL 6 HG22 VAL 6 2.658 2.206 0.267 46 3HG2 VAL 6 HG21 VAL 6 4.132 1.250 0.412 47 H ASP 7 HN ASP 7 6.106 1.934 -3.521 48 HA ASP 7 HA ASP 7 5.542 3.468 -5.966 49 1HB ASP 7 HB2 ASP 7 7.809 2.417 -5.329 50 2HB ASP 7 HB1 ASP 7 7.087 0.875 -5.793 51 H CYS 8 HN CYS 8 4.320 2.687 -7.720 52 HA CYS 8 HA CYS 8 3.006 0.034 -7.364 53 1HB CYS 8 HB2 CYS 8 1.683 2.703 -7.764 54 2HB CYS 8 HB1 CYS 8 0.890 1.212 -8.263 55 H SER 9 HN SER 9 5.171 0.696 -9.135 56 HA SER 9 HA SER 9 3.938 1.123 -11.779 57 1HB SER 9 HB2 SER 9 5.951 2.254 -11.759 58 2HB SER 9 HB1 SER 9 6.718 1.077 -10.697 59 HG SER 9 HG SER 9 7.571 0.514 -12.571 60 H GLU 10 HN GLU 10 4.121 -1.480 -9.881 61 HA GLU 10 HA GLU 10 4.330 -3.302 -12.238 62 1HB GLU 10 HB2 GLU 10 5.643 -4.898 -10.975 63 2HB GLU 10 HB1 GLU 10 6.453 -3.335 -10.906 64 1HG GLU 10 HG2 GLU 10 4.493 -3.749 -8.752 65 2HG GLU 10 HG1 GLU 10 5.853 -4.871 -8.710 66 H TYR 11 HN TYR 11 2.426 -2.203 -9.796 67 HA TYR 11 HA TYR 11 1.230 -4.738 -8.989 68 1HB TYR 11 HB2 TYR 11 0.796 -1.823 -8.386 69 2HB TYR 11 HB1 TYR 11 -0.433 -2.991 -7.921 70 HD1 TYR 11 HD1 TYR 11 0.109 -4.821 -6.301 71 HD2 TYR 11 HD2 TYR 11 2.956 -1.783 -7.341 72 HE1 TYR 11 HE1 TYR 11 1.523 -5.472 -4.360 73 HE2 TYR 11 HE2 TYR 11 4.365 -2.429 -5.410 74 HH TYR 11 HH TYR 11 4.329 -5.127 -3.938 75 HA PRO 12 HA PRO 12 -0.895 -4.691 -8.044 76 1HB PRO 12 HB2 PRO 12 -2.981 -6.458 -8.348 77 2HB PRO 12 HB1 PRO 12 -3.199 -4.718 -8.122 78 1HG PRO 12 HG2 PRO 12 -3.609 -6.330 -10.565 79 2HG PRO 12 HG1 PRO 12 -4.209 -4.707 -10.186 80 1HD PRO 12 HD2 PRO 12 -1.954 -5.414 -11.823 81 2HD PRO 12 HD1 PRO 12 -2.544 -3.797 -11.499 82 H LYS 13 HN LYS 13 -1.113 -7.084 -7.092 83 HA LYS 13 HA LYS 13 0.441 -8.957 -8.825 84 1HB LYS 13 HB2 LYS 13 1.063 -7.913 -6.084 85 2HB LYS 13 HB1 LYS 13 1.559 -9.546 -6.515 86 1HG LYS 13 HG2 LYS 13 2.497 -8.402 -8.683 87 2HG LYS 13 HG1 LYS 13 2.429 -6.932 -7.710 88 1HD LYS 13 HD2 LYS 13 4.257 -7.531 -6.538 89 2HD LYS 13 HD1 LYS 13 3.591 -9.131 -6.206 90 1HE LYS 13 HE2 LYS 13 4.932 -10.061 -7.755 91 2HE LYS 13 HE1 LYS 13 4.330 -8.952 -8.987 92 1HZ LYS 13 HZ1 LYS 13 5.918 -7.348 -7.550 93 2HZ LYS 13 HZ3 LYS 13 6.748 -8.821 -7.405 94 3HZ LYS 13 HZ2 LYS 13 6.417 -8.182 -8.944 95 HA PRO 14 HA PRO 14 -2.672 -11.738 -7.327 96 1HB PRO 14 HB2 PRO 14 -1.602 -14.027 -8.410 97 2HB PRO 14 HB1 PRO 14 -2.484 -12.814 -9.355 98 1HG PRO 14 HG2 PRO 14 0.442 -13.359 -9.268 99 2HG PRO 14 HG1 PRO 14 -0.525 -12.628 -10.559 100 1HD PRO 14 HD2 PRO 14 1.137 -11.252 -8.750 101 2HD PRO 14 HD1 PRO 14 -0.047 -10.518 -9.801 102 H ALA 15 HN ALA 15 0.134 -11.272 -5.915 103 HA ALA 15 HA ALA 15 -0.343 -13.215 -3.792 104 1HB ALA 15 HB1 ALA 15 1.419 -13.960 -5.870 105 2HB ALA 15 HB3 ALA 15 2.446 -13.498 -4.511 106 3HB ALA 15 HB2 ALA 15 1.223 -14.752 -4.306 107 H CYS 16 HN CYS 16 -0.100 -11.916 -2.032 108 HA CYS 16 HA CYS 16 1.538 -9.502 -2.170 109 1HB CYS 16 HB2 CYS 16 -0.598 -10.467 -0.529 110 2HB CYS 16 HB1 CYS 16 0.767 -10.077 0.519 111 H THR 17 HN THR 17 3.464 -9.117 -1.022 112 HA THR 17 HA THR 17 5.261 -11.302 -0.704 113 HB THR 17 HB THR 17 6.808 -9.711 0.138 114 HG1 THR 17 HG1 THR 17 4.756 -7.883 0.713 115 1HG2 THR 17 HG21 THR 17 5.184 -9.098 -2.070 116 2HG2 THR 17 HG23 THR 17 5.350 -7.584 -1.181 117 3HG2 THR 17 HG22 THR 17 6.787 -8.450 -1.725 118 H LEU 18 HN LEU 18 6.327 -10.469 1.967 119 HA LEU 18 HA LEU 18 4.169 -11.553 3.712 120 1HB LEU 18 HB2 LEU 18 7.014 -12.434 4.120 121 2HB LEU 18 HB1 LEU 18 5.519 -13.233 4.610 122 HG LEU 18 HG LEU 18 5.056 -13.435 2.059 123 1HD1 LEU 18 HD12 LEU 18 7.726 -12.261 2.134 124 2HD1 LEU 18 HD11 LEU 18 7.706 -13.785 1.244 125 3HD1 LEU 18 HD13 LEU 18 6.635 -12.468 0.764 126 1HD2 LEU 18 HD22 LEU 18 6.937 -14.996 3.778 127 2HD2 LEU 18 HD21 LEU 18 5.398 -15.485 3.071 128 3HD2 LEU 18 HD23 LEU 18 6.849 -15.423 2.069 129 H GLU 19 HN GLU 19 7.283 -9.824 3.523 130 HA GLU 19 HA GLU 19 7.669 -9.095 6.172 131 1HB GLU 19 HB2 GLU 19 8.740 -7.071 5.396 132 2HB GLU 19 HB1 GLU 19 9.069 -8.335 4.212 133 1HG GLU 19 HG2 GLU 19 6.596 -7.038 3.527 134 2HG GLU 19 HG1 GLU 19 7.844 -5.817 3.762 135 H TYR 20 HN TYR 20 6.692 -7.627 7.617 136 HA TYR 20 HA TYR 20 3.956 -6.847 6.837 137 1HB TYR 20 HB2 TYR 20 4.495 -8.018 9.028 138 2HB TYR 20 HB1 TYR 20 5.225 -6.500 9.555 139 HD1 TYR 20 HD2 TYR 20 2.198 -7.054 7.418 140 HD2 TYR 20 HD1 TYR 20 3.738 -5.647 11.176 141 HE1 TYR 20 HE2 TYR 20 -0.038 -6.159 7.994 142 HE2 TYR 20 HE1 TYR 20 1.499 -4.756 11.755 143 HH TYR 20 HH TYR 20 -1.244 -5.647 10.396 144 H ARG 21 HN ARG 21 3.889 -4.976 5.751 145 HA ARG 21 HA ARG 21 5.123 -2.579 7.038 146 1HB ARG 21 HB2 ARG 21 4.794 -2.900 4.044 147 2HB ARG 21 HB1 ARG 21 5.735 -1.684 4.908 148 1HG ARG 21 HG2 ARG 21 6.671 -4.240 5.748 149 2HG ARG 21 HG1 ARG 21 6.589 -4.259 3.986 150 1HD ARG 21 HD2 ARG 21 8.157 -2.412 5.777 151 2HD ARG 21 HD1 ARG 21 8.727 -3.367 4.409 152 HE ARG 21 HE ARG 21 6.828 -1.533 3.398 153 1HH1 ARG 21 HH21 ARG 21 7.870 0.490 5.166 154 2HH1 ARG 21 HH22 ARG 21 9.296 1.063 4.369 155 1HH2 ARG 21 HH11 ARG 21 9.544 -1.685 2.267 156 2HH2 ARG 21 HH12 ARG 21 10.244 -0.168 2.725 157 HA PRO 22 HA PRO 22 0.526 -2.440 6.617 158 1HB PRO 22 HB2 PRO 22 0.194 -1.191 9.072 159 2HB PRO 22 HB1 PRO 22 0.179 -2.957 8.820 160 1HG PRO 22 HG2 PRO 22 2.357 -1.214 9.911 161 2HG PRO 22 HG1 PRO 22 1.969 -2.900 10.300 162 1HD PRO 22 HD2 PRO 22 4.066 -2.137 8.645 163 2HD PRO 22 HD1 PRO 22 3.277 -3.729 8.583 164 H LEU 23 HN LEU 23 0.111 -0.798 5.126 165 HA LEU 23 HA LEU 23 1.012 1.934 5.928 166 1HB LEU 23 HB2 LEU 23 -0.206 1.263 3.268 167 2HB LEU 23 HB1 LEU 23 0.968 2.518 3.669 168 HG LEU 23 HG LEU 23 1.744 -0.350 4.070 169 1HD1 LEU 23 HD11 LEU 23 1.092 0.949 1.518 170 2HD1 LEU 23 HD13 LEU 23 2.681 0.188 1.576 171 3HD1 LEU 23 HD12 LEU 23 1.235 -0.763 1.913 172 1HD2 LEU 23 HD21 LEU 23 3.120 2.245 3.357 173 2HD2 LEU 23 HD23 LEU 23 3.331 1.273 4.814 174 3HD2 LEU 23 HD22 LEU 23 3.935 0.683 3.265 175 H CYS 24 HN CYS 24 -0.528 3.173 6.899 176 HA CYS 24 HA CYS 24 -3.349 2.369 6.811 177 1HB CYS 24 HB2 CYS 24 -2.318 3.557 8.801 178 2HB CYS 24 HB1 CYS 24 -2.141 4.965 7.784 179 H GLY 25 HN GLY 25 -4.569 2.873 4.982 180 1HA GLY 25 HA2 GLY 25 -3.542 4.571 2.988 181 2HA GLY 25 HA1 GLY 25 -5.225 4.162 3.091 182 H SER 26 HN SER 26 -5.550 6.498 2.456 183 HA SER 26 HA SER 26 -5.024 8.406 4.673 184 1HB SER 26 HB2 SER 26 -4.645 9.141 2.322 185 2HB SER 26 HB1 SER 26 -6.348 8.863 1.978 186 HG SER 26 HG SER 26 -6.825 10.659 2.966 187 H ASP 27 HN ASP 27 -7.501 6.367 3.445 188 HA ASP 27 HA ASP 27 -9.693 7.895 4.688 189 1HB ASP 27 HB2 ASP 27 -11.028 5.824 3.951 190 2HB ASP 27 HB1 ASP 27 -10.326 6.814 2.671 191 H ASN 28 HN ASN 28 -7.314 6.029 5.907 192 HA ASN 28 HA ASN 28 -7.098 5.222 8.117 193 1HB ASN 28 HB2 ASN 28 -9.192 6.609 8.625 194 2HB ASN 28 HB1 ASN 28 -10.112 5.137 8.313 195 1HD2 ASN 28 HD22 ASN 28 -7.462 4.903 11.451 196 2HD2 ASN 28 HD21 ASN 28 -6.974 5.668 10.016 197 H LYS 29 HN LYS 29 -7.399 3.645 5.629 198 HA LYS 29 HA LYS 29 -8.518 1.139 6.818 199 1HB LYS 29 HB2 LYS 29 -8.985 2.271 4.309 200 2HB LYS 29 HB1 LYS 29 -7.825 0.982 3.989 201 1HG LYS 29 HG2 LYS 29 -10.560 0.772 5.250 202 2HG LYS 29 HG1 LYS 29 -9.929 -0.092 3.851 203 1HD LYS 29 HD2 LYS 29 -8.197 -1.087 5.515 204 2HD LYS 29 HD1 LYS 29 -9.315 -0.541 6.765 205 1HE LYS 29 HE2 LYS 29 -11.146 -1.778 5.525 206 2HE LYS 29 HE1 LYS 29 -9.884 -2.484 4.517 207 1HZ LYS 29 HZ2 LYS 29 -8.876 -2.965 6.908 208 2HZ LYS 29 HZ1 LYS 29 -10.526 -2.981 7.313 209 3HZ LYS 29 HZ3 LYS 29 -9.935 -4.043 6.130 210 H THR 30 HN THR 30 -6.814 0.205 7.863 211 HA THR 30 HA THR 30 -4.071 0.480 7.060 212 HB THR 30 HB THR 30 -5.409 -1.578 8.839 213 HG1 THR 30 HG1 THR 30 -5.013 -0.185 10.409 214 1HG2 THR 30 HG21 THR 30 -2.477 -0.895 8.472 215 2HG2 THR 30 HG23 THR 30 -3.124 -1.986 9.698 216 3HG2 THR 30 HG22 THR 30 -3.257 -2.402 7.989 217 H TYR 31 HN TYR 31 -2.869 -0.698 5.655 218 HA TYR 31 HA TYR 31 -4.155 -3.068 4.363 219 1HB TYR 31 HB2 TYR 31 -2.242 -0.964 3.390 220 2HB TYR 31 HB1 TYR 31 -2.200 -2.566 2.651 221 HD1 TYR 31 HD1 TYR 31 -4.403 0.337 3.408 222 HD2 TYR 31 HD2 TYR 31 -3.922 -3.291 1.162 223 HE1 TYR 31 HE1 TYR 31 -6.410 0.901 2.064 224 HE2 TYR 31 HE2 TYR 31 -5.923 -2.727 -0.182 225 HH TYR 31 HH TYR 31 -8.146 -1.089 0.435 226 H GLY 32 HN GLY 32 -3.277 -5.003 4.906 227 1HA GLY 32 HA2 GLY 32 -1.558 -5.642 6.849 228 2HA GLY 32 HA1 GLY 32 -1.555 -6.586 5.369 229 H ASN 33 HN ASN 33 -0.281 -5.207 3.525 230 HA ASN 33 HA ASN 33 2.096 -3.958 4.739 231 1HB ASN 33 HB2 ASN 33 3.648 -5.415 3.452 232 2HB ASN 33 HB1 ASN 33 2.740 -6.286 4.659 233 1HD2 ASN 33 HD22 ASN 33 2.436 -8.401 1.698 234 2HD2 ASN 33 HD21 ASN 33 3.585 -8.012 2.881 235 H LYS 34 HN LYS 34 3.688 -3.897 2.483 236 HA LYS 34 HA LYS 34 2.642 -1.661 1.126 237 1HB LYS 34 HB2 LYS 34 4.535 -2.381 -0.551 238 2HB LYS 34 HB1 LYS 34 4.951 -1.760 1.030 239 1HG LYS 34 HG2 LYS 34 5.713 -3.786 1.763 240 2HG LYS 34 HG1 LYS 34 4.492 -4.692 0.872 241 1HD LYS 34 HD2 LYS 34 7.029 -3.461 -0.241 242 2HD LYS 34 HD1 LYS 34 6.643 -5.177 -0.121 243 1HE LYS 34 HE2 LYS 34 5.892 -4.978 -2.249 244 2HE LYS 34 HE1 LYS 34 4.491 -4.177 -1.536 245 1HZ LYS 34 HZ2 LYS 34 6.225 -2.162 -1.633 246 2HZ LYS 34 HZ1 LYS 34 6.732 -3.047 -2.992 247 3HZ LYS 34 HZ3 LYS 34 5.127 -2.511 -2.882 248 H CYS 35 HN CYS 35 3.173 -4.940 -0.332 249 HA CYS 35 HA CYS 35 1.946 -4.419 -2.744 250 1HB CYS 35 HB2 CYS 35 1.383 -6.856 -2.766 251 2HB CYS 35 HB1 CYS 35 3.055 -6.522 -2.341 252 H ASN 36 HN ASN 36 0.307 -5.433 0.281 253 HA ASN 36 HA ASN 36 -2.305 -5.599 -0.817 254 1HB ASN 36 HB2 ASN 36 -1.164 -5.215 1.892 255 2HB ASN 36 HB1 ASN 36 -2.845 -4.731 1.682 256 1HD2 ASN 36 HD22 ASN 36 -1.869 -8.660 1.738 257 2HD2 ASN 36 HD21 ASN 36 -0.705 -7.442 1.933 258 H PHE 37 HN PHE 37 -0.645 -2.825 0.691 259 HA PHE 37 HA PHE 37 -2.752 -0.940 0.471 260 1HB PHE 37 HB2 PHE 37 -0.597 -0.605 1.676 261 2HB PHE 37 HB1 PHE 37 0.199 -0.357 0.255 262 HD1 PHE 37 HD1 PHE 37 -2.968 0.947 1.748 263 HD2 PHE 37 HD2 PHE 37 0.615 1.659 -0.460 264 HE1 PHE 37 HE1 PHE 37 -3.600 3.342 1.518 265 HE2 PHE 37 HE2 PHE 37 -0.006 4.054 -0.726 266 HZ PHE 37 HZ PHE 37 -2.131 4.891 0.256 267 H CYS 38 HN CYS 38 -0.172 -1.728 -1.738 268 HA CYS 38 HA CYS 38 -0.985 0.251 -3.694 269 1HB CYS 38 HB2 CYS 38 1.350 -0.527 -3.670 270 2HB CYS 38 HB1 CYS 38 0.831 -2.148 -4.129 271 H ASN 39 HN ASN 39 -1.983 -2.996 -2.990 272 HA ASN 39 HA ASN 39 -3.071 -3.610 -5.593 273 1HB ASN 39 HB2 ASN 39 -3.575 -4.598 -2.790 274 2HB ASN 39 HB1 ASN 39 -4.696 -5.039 -4.078 275 1HD2 ASN 39 HD22 ASN 39 -1.740 -7.460 -3.811 276 2HD2 ASN 39 HD21 ASN 39 -2.713 -6.778 -2.600 277 H ALA 40 HN ALA 40 -3.943 -1.546 -2.981 278 HA ALA 40 HA ALA 40 -6.721 -1.170 -3.869 279 1HB ALA 40 HB3 ALA 40 -5.940 -1.020 -1.447 280 2HB ALA 40 HB2 ALA 40 -5.131 0.483 -1.883 281 3HB ALA 40 HB1 ALA 40 -6.886 0.357 -2.010 282 H VAL 41 HN VAL 41 -3.582 0.444 -4.013 283 HA VAL 41 HA VAL 41 -4.520 2.891 -5.238 284 HB VAL 41 HB VAL 41 -1.786 1.573 -5.360 285 1HG1 VAL 41 HG13 VAL 41 -2.297 3.384 -7.057 286 2HG1 VAL 41 HG12 VAL 41 -2.511 4.489 -5.700 287 3HG1 VAL 41 HG11 VAL 41 -0.945 3.731 -5.981 288 1HG2 VAL 41 HG23 VAL 41 -3.157 3.329 -3.345 289 2HG2 VAL 41 HG22 VAL 41 -2.114 1.931 -3.079 290 3HG2 VAL 41 HG21 VAL 41 -1.414 3.473 -3.571 291 H VAL 42 HN VAL 42 -3.826 -0.291 -6.388 292 HA VAL 42 HA VAL 42 -3.680 0.555 -9.213 293 HB VAL 42 HB VAL 42 -3.362 -1.887 -9.648 294 1HG1 VAL 42 HG12 VAL 42 -1.596 -0.093 -8.567 295 2HG1 VAL 42 HG11 VAL 42 -1.463 -1.453 -7.451 296 3HG1 VAL 42 HG13 VAL 42 -1.161 -1.691 -9.173 297 1HG2 VAL 42 HG23 VAL 42 -4.049 -1.993 -6.756 298 2HG2 VAL 42 HG22 VAL 42 -4.422 -3.140 -8.037 299 3HG2 VAL 42 HG21 VAL 42 -2.807 -3.095 -7.332 300 H GLU 43 HN GLU 43 -5.898 -0.935 -6.957 301 HA GLU 43 HA GLU 43 -7.837 -1.624 -9.023 302 1HB GLU 43 HB2 GLU 43 -9.232 -2.114 -6.989 303 2HB GLU 43 HB1 GLU 43 -7.803 -3.080 -7.085 304 1HG GLU 43 HG2 GLU 43 -7.493 -2.392 -4.970 305 2HG GLU 43 HG1 GLU 43 -7.000 -0.858 -5.680 306 H SER 44 HN SER 44 -6.925 1.162 -7.333 307 HA SER 44 HA SER 44 -9.641 2.372 -7.688 308 1HB SER 44 HB2 SER 44 -9.009 3.984 -5.990 309 2HB SER 44 HB1 SER 44 -8.665 2.373 -5.368 310 HG SER 44 HG SER 44 -6.933 3.908 -5.094 311 H ASN 45 HN ASN 45 -7.173 2.032 -9.580 312 HA ASN 45 HA ASN 45 -6.354 3.307 -11.374 313 1HB ASN 45 HB2 ASN 45 -8.706 4.773 -10.489 314 2HB ASN 45 HB1 ASN 45 -7.430 5.871 -10.999 315 1HD2 ASN 45 HD22 ASN 45 -7.740 5.071 -14.418 316 2HD2 ASN 45 HD21 ASN 45 -6.950 6.002 -13.240 317 H GLY 46 HN GLY 46 -5.744 3.715 -8.209 318 1HA GLY 46 HA2 GLY 46 -3.750 4.543 -7.242 319 2HA GLY 46 HA1 GLY 46 -3.399 5.410 -8.734 320 H THR 47 HN THR 47 -6.594 5.801 -7.602 321 HA THR 47 HA THR 47 -6.091 8.626 -7.013 322 HB THR 47 HB THR 47 -8.476 8.836 -6.873 323 HG1 THR 47 HG1 THR 47 -8.955 7.128 -5.542 324 1HG2 THR 47 HG22 THR 47 -7.365 7.056 -8.978 325 2HG2 THR 47 HG21 THR 47 -9.123 7.151 -8.874 326 3HG2 THR 47 HG23 THR 47 -8.174 8.616 -9.133 327 H LEU 48 HN LEU 48 -6.032 5.726 -5.251 328 HA LEU 48 HA LEU 48 -6.976 6.792 -2.729 329 1HB LEU 48 HB2 LEU 48 -7.260 4.474 -2.910 330 2HB LEU 48 HB1 LEU 48 -5.702 4.244 -3.694 331 HG LEU 48 HG LEU 48 -4.813 5.152 -1.331 332 1HD1 LEU 48 HD11 LEU 48 -7.602 4.780 -0.924 333 2HD1 LEU 48 HD13 LEU 48 -6.747 3.533 -0.018 334 3HD1 LEU 48 HD12 LEU 48 -6.376 5.234 0.260 335 1HD2 LEU 48 HD23 LEU 48 -5.089 2.650 -2.612 336 2HD2 LEU 48 HD22 LEU 48 -3.964 3.079 -1.323 337 3HD2 LEU 48 HD21 LEU 48 -5.544 2.403 -0.926 338 H THR 49 HN THR 49 -5.779 7.953 -1.349 339 HA THR 49 HA THR 49 -2.804 7.916 -1.658 340 HB THR 49 HB THR 49 -2.714 10.190 -1.186 341 HG1 THR 49 HG1 THR 49 -3.675 10.234 0.772 342 1HG2 THR 49 HG23 THR 49 -4.087 9.885 -3.236 343 2HG2 THR 49 HG22 THR 49 -5.543 9.939 -2.243 344 3HG2 THR 49 HG21 THR 49 -4.507 11.361 -2.367 345 H LEU 50 HN LEU 50 -1.648 7.903 0.455 346 HA LEU 50 HA LEU 50 -3.380 6.577 2.438 347 1HB LEU 50 HB2 LEU 50 -1.621 5.238 2.920 348 2HB LEU 50 HB1 LEU 50 -1.017 5.801 1.378 349 HG LEU 50 HG LEU 50 -0.232 7.628 3.501 350 1HD1 LEU 50 HD12 LEU 50 -0.481 5.488 4.790 351 2HD1 LEU 50 HD11 LEU 50 0.685 4.758 3.688 352 3HD1 LEU 50 HD13 LEU 50 1.172 6.097 4.727 353 1HD2 LEU 50 HD21 LEU 50 0.698 7.156 1.105 354 2HD2 LEU 50 HD23 LEU 50 1.851 7.445 2.408 355 3HD2 LEU 50 HD22 LEU 50 1.522 5.798 1.872 356 H SER 51 HN SER 51 -1.888 6.979 4.782 357 HA SER 51 HA SER 51 -2.083 9.923 5.153 358 1HB SER 51 HB2 SER 51 -3.738 7.869 6.340 359 2HB SER 51 HB1 SER 51 -2.785 8.617 7.556 360 HG SER 51 HG SER 51 -3.915 10.315 5.698 361 H HIS 52 HN HIS 52 -0.607 6.852 6.078 362 HA HIS 52 HA HIS 52 1.881 8.088 6.754 363 1HB HIS 52 HB2 HIS 52 1.883 7.883 9.174 364 2HB HIS 52 HB1 HIS 52 0.510 8.885 8.702 365 HD1 HIS 52 HD1 HIS 52 1.244 6.191 10.884 366 HD2 HIS 52 HD2 HIS 52 -1.899 6.949 8.251 367 HE1 HIS 52 HE1 HIS 52 -0.684 4.717 11.614 368 H PHE 53 HN PHE 53 3.410 6.514 6.659 369 HA PHE 53 HA PHE 53 2.718 3.815 6.063 370 1HB PHE 53 HB2 PHE 53 5.308 5.123 6.899 371 2HB PHE 53 HB1 PHE 53 5.193 3.391 6.585 372 HD1 PHE 53 HD2 PHE 53 4.607 6.744 5.067 373 HD2 PHE 53 HD1 PHE 53 5.154 2.542 4.366 374 HE1 PHE 53 HE2 PHE 53 4.766 7.172 2.630 375 HE2 PHE 53 HE1 PHE 53 5.315 2.972 1.928 376 HZ PHE 53 HZ PHE 53 5.120 5.286 1.062 377 H GLY 54 HN GLY 54 1.787 2.479 7.494 378 1HA GLY 54 HA2 GLY 54 2.746 1.160 9.585 379 2HA GLY 54 HA1 GLY 54 2.361 2.672 10.359 380 H LYS 55 HN LYS 55 0.937 0.886 11.444 381 HA LYS 55 HA LYS 55 -1.577 0.410 9.985 382 1HB LYS 55 HB2 LYS 55 -2.065 -0.322 12.619 383 2HB LYS 55 HB1 LYS 55 -1.553 -1.410 11.333 384 1HG LYS 55 HG2 LYS 55 0.758 -1.181 11.957 385 2HG LYS 55 HG1 LYS 55 0.388 0.139 13.067 386 1HD LYS 55 HD2 LYS 55 -1.273 -1.997 13.851 387 2HD LYS 55 HD1 LYS 55 0.312 -2.710 13.552 388 1HE LYS 55 HE2 LYS 55 0.078 -0.158 15.129 389 2HE LYS 55 HE1 LYS 55 -0.184 -1.715 15.915 390 1HZ LYS 55 HZ2 LYS 55 2.197 -1.273 14.238 391 2HZ LYS 55 HZ1 LYS 55 2.177 -0.736 15.850 392 3HZ LYS 55 HZ3 LYS 55 1.970 -2.383 15.503 393 H CYS 56 HN CYS 56 -3.343 1.695 10.163 394 HA CYS 56 HA CYS 56 -3.374 4.287 11.071 395 1HB CYS 56 HB2 CYS 56 -5.767 2.471 11.445 396 2HB CYS 56 HB1 CYS 56 -5.770 4.201 11.104 No H/Q in entry = 396 Start of MODEL 26 Raw file had 401 H/Q atoms Start of MODEL 26 1 1H LEU 1 HT3 LEU 1 7.055 15.931 2.006 2 2H LEU 1 HT2 LEU 1 8.487 16.118 1.112 3 3H LEU 1 HT1 LEU 1 8.284 16.949 2.580 4 HA LEU 1 HA LEU 1 6.718 18.414 1.697 5 1HB LEU 1 HB2 LEU 1 9.063 18.797 0.922 6 2HB LEU 1 HB1 LEU 1 8.706 17.855 -0.525 7 HG LEU 1 HG LEU 1 6.612 19.647 -0.464 8 1HD1 LEU 1 HD11 LEU 1 9.116 20.943 0.628 9 2HD1 LEU 1 HD13 LEU 1 7.874 21.867 -0.216 10 3HD1 LEU 1 HD12 LEU 1 7.478 21.020 1.279 11 1HD2 LEU 1 HD23 LEU 1 9.313 19.902 -1.822 12 2HD2 LEU 1 HD22 LEU 1 7.917 19.018 -2.440 13 3HD2 LEU 1 HD21 LEU 1 7.860 20.777 -2.302 14 H ALA 2 HN ALA 2 4.853 18.632 0.512 15 HA ALA 2 HA ALA 2 3.262 18.219 -1.188 16 1HB ALA 2 HB3 ALA 2 5.595 17.299 -2.374 17 2HB ALA 2 HB2 ALA 2 4.547 15.881 -2.397 18 3HB ALA 2 HB1 ALA 2 4.014 17.383 -3.151 19 H ALA 3 HN ALA 3 4.716 14.999 -0.585 20 HA ALA 3 HA ALA 3 2.833 14.134 1.347 21 1HB ALA 3 HB2 ALA 3 1.537 14.501 -1.040 22 2HB ALA 3 HB1 ALA 3 1.995 12.801 -1.151 23 3HB ALA 3 HB3 ALA 3 1.018 13.365 0.205 24 H VAL 4 HN VAL 4 3.251 11.957 1.953 25 HA VAL 4 HA VAL 4 5.494 10.683 0.437 26 HB VAL 4 HB VAL 4 5.814 9.498 2.754 27 1HG1 VAL 4 HG13 VAL 4 6.516 12.345 2.048 28 2HG1 VAL 4 HG12 VAL 4 7.093 11.610 3.544 29 3HG1 VAL 4 HG11 VAL 4 7.542 10.911 1.987 30 1HG2 VAL 4 HG21 VAL 4 3.564 10.804 3.424 31 2HG2 VAL 4 HG23 VAL 4 4.822 10.446 4.607 32 3HG2 VAL 4 HG22 VAL 4 4.735 12.046 3.870 33 H SER 5 HN SER 5 4.627 9.073 -0.783 34 HA SER 5 HA SER 5 2.683 7.232 0.551 35 1HB SER 5 HB2 SER 5 2.133 8.812 -1.644 36 2HB SER 5 HB1 SER 5 2.606 7.287 -2.387 37 HG SER 5 HG SER 5 0.655 6.693 -1.883 38 H VAL 6 HN VAL 6 2.710 5.303 -1.558 39 HA VAL 6 HA VAL 6 5.559 4.414 -1.401 40 HB VAL 6 HB VAL 6 3.557 3.154 -0.147 41 1HG1 VAL 6 HG12 VAL 6 2.526 2.862 -2.575 42 2HG1 VAL 6 HG11 VAL 6 3.640 1.497 -2.637 43 3HG1 VAL 6 HG13 VAL 6 2.405 1.570 -1.381 44 1HG2 VAL 6 HG23 VAL 6 6.175 2.546 -0.970 45 2HG2 VAL 6 HG22 VAL 6 5.241 1.718 0.276 46 3HG2 VAL 6 HG21 VAL 6 5.217 1.124 -1.385 47 H ASP 7 HN ASP 7 5.463 2.291 -3.144 48 HA ASP 7 HA ASP 7 4.708 3.599 -5.732 49 1HB ASP 7 HB2 ASP 7 7.116 3.479 -5.594 50 2HB ASP 7 HB1 ASP 7 7.053 1.801 -5.056 51 H CYS 8 HN CYS 8 3.248 2.452 -6.934 52 HA CYS 8 HA CYS 8 3.128 -0.492 -6.611 53 1HB CYS 8 HB2 CYS 8 0.611 1.163 -6.400 54 2HB CYS 8 HB1 CYS 8 0.830 -0.547 -6.020 55 H SER 9 HN SER 9 4.113 0.713 -8.845 56 HA SER 9 HA SER 9 1.908 1.014 -10.792 57 1HB SER 9 HB2 SER 9 3.716 2.575 -11.078 58 2HB SER 9 HB1 SER 9 4.918 1.288 -11.012 59 HG SER 9 HG SER 9 4.680 1.383 -13.114 60 H GLU 10 HN GLU 10 2.859 -1.585 -9.382 61 HA GLU 10 HA GLU 10 2.927 -3.209 -11.887 62 1HB GLU 10 HB2 GLU 10 4.560 -3.756 -9.387 63 2HB GLU 10 HB1 GLU 10 4.536 -4.744 -10.849 64 1HG GLU 10 HG2 GLU 10 6.376 -3.467 -11.355 65 2HG GLU 10 HG1 GLU 10 5.138 -2.364 -11.956 66 H TYR 11 HN TYR 11 0.839 -2.440 -9.812 67 HA TYR 11 HA TYR 11 0.150 -5.152 -8.850 68 1HB TYR 11 HB2 TYR 11 -0.603 -2.384 -7.866 69 2HB TYR 11 HB1 TYR 11 -1.303 -3.861 -7.216 70 HD1 TYR 11 HD2 TYR 11 1.784 -1.875 -7.556 71 HD2 TYR 11 HD1 TYR 11 0.031 -5.407 -5.857 72 HE1 TYR 11 HE2 TYR 11 3.784 -2.176 -6.126 73 HE2 TYR 11 HE1 TYR 11 2.038 -5.712 -4.423 74 HH TYR 11 HH TYR 11 4.612 -4.921 -4.685 75 HA PRO 12 HA PRO 12 -1.919 -5.485 -7.690 76 1HB PRO 12 HB2 PRO 12 -3.485 -7.679 -8.246 77 2HB PRO 12 HB1 PRO 12 -4.139 -6.118 -7.720 78 1HG PRO 12 HG2 PRO 12 -4.122 -7.323 -10.458 79 2HG PRO 12 HG1 PRO 12 -5.280 -6.192 -9.737 80 1HD PRO 12 HD2 PRO 12 -3.230 -5.482 -11.526 81 2HD PRO 12 HD1 PRO 12 -4.130 -4.378 -10.518 82 H LYS 13 HN LYS 13 -0.894 -7.454 -6.954 83 HA LYS 13 HA LYS 13 0.755 -8.771 -9.071 84 1HB LYS 13 HB2 LYS 13 1.426 -7.550 -6.580 85 2HB LYS 13 HB1 LYS 13 1.720 -9.281 -6.420 86 1HG LYS 13 HG2 LYS 13 2.935 -9.117 -8.681 87 2HG LYS 13 HG1 LYS 13 2.895 -7.368 -8.445 88 1HD LYS 13 HD2 LYS 13 3.996 -7.710 -6.212 89 2HD LYS 13 HD1 LYS 13 4.170 -9.419 -6.613 90 1HE LYS 13 HE2 LYS 13 5.688 -8.991 -8.350 91 2HE LYS 13 HE1 LYS 13 5.185 -7.307 -8.501 92 1HZ LYS 13 HZ1 LYS 13 6.477 -8.362 -6.056 93 2HZ LYS 13 HZ3 LYS 13 7.374 -7.732 -7.351 94 3HZ LYS 13 HZ2 LYS 13 6.273 -6.740 -6.520 95 HA PRO 14 HA PRO 14 -1.369 -12.499 -8.021 96 1HB PRO 14 HB2 PRO 14 0.376 -14.250 -9.219 97 2HB PRO 14 HB1 PRO 14 -0.781 -13.250 -10.115 98 1HG PRO 14 HG2 PRO 14 2.169 -12.916 -9.834 99 2HG PRO 14 HG1 PRO 14 1.103 -12.403 -11.151 100 1HD PRO 14 HD2 PRO 14 2.156 -10.732 -9.157 101 2HD PRO 14 HD1 PRO 14 0.815 -10.331 -10.214 102 H ALA 15 HN ALA 15 1.103 -11.405 -6.345 103 HA ALA 15 HA ALA 15 1.059 -13.499 -4.375 104 1HB ALA 15 HB1 ALA 15 2.557 -14.526 -6.129 105 2HB ALA 15 HB3 ALA 15 3.682 -13.194 -5.864 106 3HB ALA 15 HB2 ALA 15 3.327 -14.322 -4.556 107 H CYS 16 HN CYS 16 0.927 -12.059 -2.697 108 HA CYS 16 HA CYS 16 2.512 -9.587 -2.729 109 1HB CYS 16 HB2 CYS 16 0.559 -10.770 -0.740 110 2HB CYS 16 HB1 CYS 16 1.429 -9.265 -0.449 111 H THR 17 HN THR 17 4.312 -9.175 -1.457 112 HA THR 17 HA THR 17 5.996 -11.306 -0.666 113 HB THR 17 HB THR 17 6.964 -9.374 0.895 114 HG1 THR 17 HG1 THR 17 5.510 -7.828 0.824 115 1HG2 THR 17 HG23 THR 17 7.443 -10.271 -1.677 116 2HG2 THR 17 HG22 THR 17 7.215 -8.538 -1.901 117 3HG2 THR 17 HG21 THR 17 8.450 -9.128 -0.790 118 H LEU 18 HN LEU 18 6.773 -10.892 1.977 119 HA LEU 18 HA LEU 18 4.278 -11.636 3.446 120 1HB LEU 18 HB2 LEU 18 7.131 -12.601 3.791 121 2HB LEU 18 HB1 LEU 18 5.864 -12.906 4.978 122 HG LEU 18 HG LEU 18 5.200 -13.563 2.159 123 1HD1 LEU 18 HD12 LEU 18 7.666 -14.409 3.159 124 2HD1 LEU 18 HD11 LEU 18 6.591 -15.775 3.460 125 3HD1 LEU 18 HD13 LEU 18 6.779 -15.144 1.824 126 1HD2 LEU 18 HD21 LEU 18 4.136 -14.024 4.697 127 2HD2 LEU 18 HD23 LEU 18 3.630 -14.815 3.204 128 3HD2 LEU 18 HD22 LEU 18 4.833 -15.579 4.243 129 H GLU 19 HN GLU 19 7.048 -9.554 3.346 130 HA GLU 19 HA GLU 19 7.472 -8.729 5.944 131 1HB GLU 19 HB2 GLU 19 7.048 -6.909 3.551 132 2HB GLU 19 HB1 GLU 19 7.842 -6.443 5.055 133 1HG GLU 19 HG2 GLU 19 9.784 -7.245 4.256 134 2HG GLU 19 HG1 GLU 19 9.067 -8.855 4.179 135 H TYR 20 HN TYR 20 6.376 -7.388 7.448 136 HA TYR 20 HA TYR 20 3.478 -7.025 6.840 137 1HB TYR 20 HB2 TYR 20 3.968 -8.430 8.801 138 2HB TYR 20 HB1 TYR 20 4.910 -7.119 9.512 139 HD1 TYR 20 HD2 TYR 20 1.626 -7.145 7.700 140 HD2 TYR 20 HD1 TYR 20 3.727 -6.259 11.340 141 HE1 TYR 20 HE2 TYR 20 -0.445 -6.174 8.659 142 HE2 TYR 20 HE1 TYR 20 1.655 -5.291 12.299 143 HH TYR 20 HH TYR 20 -0.474 -4.787 11.947 144 H ARG 21 HN ARG 21 3.552 -5.001 5.817 145 HA ARG 21 HA ARG 21 4.468 -2.741 7.553 146 1HB ARG 21 HB2 ARG 21 4.295 -2.462 4.571 147 2HB ARG 21 HB1 ARG 21 5.341 -1.616 5.713 148 1HG ARG 21 HG2 ARG 21 6.433 -3.921 6.130 149 2HG ARG 21 HG1 ARG 21 5.619 -4.427 4.649 150 1HD ARG 21 HD2 ARG 21 7.659 -3.684 3.806 151 2HD ARG 21 HD1 ARG 21 6.680 -2.223 3.665 152 HE ARG 21 HE ARG 21 7.857 -2.122 6.214 153 1HH1 ARG 21 HH21 ARG 21 9.754 -3.385 3.894 154 2HH1 ARG 21 HH22 ARG 21 10.817 -2.030 3.706 155 1HH2 ARG 21 HH11 ARG 21 8.831 0.123 5.562 156 2HH2 ARG 21 HH12 ARG 21 10.294 -0.045 4.650 157 HA PRO 22 HA PRO 22 -0.016 -2.279 7.038 158 1HB PRO 22 HB2 PRO 22 -0.304 -0.818 9.369 159 2HB PRO 22 HB1 PRO 22 -0.327 -2.596 9.293 160 1HG PRO 22 HG2 PRO 22 1.867 -0.775 10.206 161 2HG PRO 22 HG1 PRO 22 1.475 -2.418 10.742 162 1HD PRO 22 HD2 PRO 22 3.552 -1.777 8.982 163 2HD PRO 22 HD1 PRO 22 2.814 -3.386 9.136 164 H LEU 23 HN LEU 23 -0.068 -0.834 5.305 165 HA LEU 23 HA LEU 23 0.858 1.951 5.793 166 1HB LEU 23 HB2 LEU 23 -0.167 0.762 3.203 167 2HB LEU 23 HB1 LEU 23 0.854 2.186 3.412 168 HG LEU 23 HG LEU 23 1.891 -0.378 4.520 169 1HD1 LEU 23 HD12 LEU 23 1.565 0.205 1.580 170 2HD1 LEU 23 HD11 LEU 23 2.848 -0.841 2.188 171 3HD1 LEU 23 HD13 LEU 23 1.159 -1.271 2.457 172 1HD2 LEU 23 HD23 LEU 23 2.918 2.159 3.320 173 2HD2 LEU 23 HD22 LEU 23 3.444 1.313 4.774 174 3HD2 LEU 23 HD21 LEU 23 3.923 0.716 3.185 175 H CYS 24 HN CYS 24 -0.676 3.495 6.278 176 HA CYS 24 HA CYS 24 -3.489 2.657 6.065 177 1HB CYS 24 HB2 CYS 24 -2.143 4.992 7.444 178 2HB CYS 24 HB1 CYS 24 -3.885 4.831 7.334 179 H GLY 25 HN GLY 25 -4.701 3.164 4.386 180 1HA GLY 25 HA2 GLY 25 -4.004 4.567 2.087 181 2HA GLY 25 HA1 GLY 25 -5.599 4.406 2.651 182 H SER 26 HN SER 26 -5.335 6.767 1.451 183 HA SER 26 HA SER 26 -4.473 8.768 3.455 184 1HB SER 26 HB2 SER 26 -4.010 9.354 1.180 185 2HB SER 26 HB1 SER 26 -5.655 8.989 0.678 186 HG SER 26 HG SER 26 -5.253 11.247 0.986 187 H ASP 27 HN ASP 27 -7.178 6.890 3.054 188 HA ASP 27 HA ASP 27 -9.016 9.017 4.039 189 1HB ASP 27 HB2 ASP 27 -10.838 7.547 3.419 190 2HB ASP 27 HB1 ASP 27 -9.721 7.634 2.055 191 H ASN 28 HN ASN 28 -7.498 5.969 4.859 192 HA ASN 28 HA ASN 28 -7.030 5.810 7.370 193 1HB ASN 28 HB2 ASN 28 -8.938 7.168 8.074 194 2HB ASN 28 HB1 ASN 28 -10.059 5.968 7.431 195 1HD2 ASN 28 HD22 ASN 28 -10.003 4.919 10.879 196 2HD2 ASN 28 HD21 ASN 28 -10.829 5.932 9.795 197 H LYS 29 HN LYS 29 -7.073 4.076 5.086 198 HA LYS 29 HA LYS 29 -8.498 1.665 6.119 199 1HB LYS 29 HB2 LYS 29 -6.931 1.448 3.610 200 2HB LYS 29 HB1 LYS 29 -8.559 0.876 3.973 201 1HG LYS 29 HG2 LYS 29 -9.108 3.469 3.994 202 2HG LYS 29 HG1 LYS 29 -7.671 3.555 2.975 203 1HD LYS 29 HD2 LYS 29 -9.353 3.223 1.387 204 2HD LYS 29 HD1 LYS 29 -8.809 1.571 1.681 205 1HE LYS 29 HE2 LYS 29 -10.675 1.817 3.639 206 2HE LYS 29 HE1 LYS 29 -11.368 2.877 2.413 207 1HZ LYS 29 HZ2 LYS 29 -10.342 0.337 1.456 208 2HZ LYS 29 HZ1 LYS 29 -11.719 0.243 2.448 209 3HZ LYS 29 HZ3 LYS 29 -11.760 1.170 1.028 210 H THR 30 HN THR 30 -7.048 -0.434 5.824 211 HA THR 30 HA THR 30 -4.211 0.207 6.462 212 HB THR 30 HB THR 30 -5.982 -1.612 8.118 213 HG1 THR 30 HG1 THR 30 -6.077 0.691 8.489 214 1HG2 THR 30 HG22 THR 30 -3.072 -1.452 7.716 215 2HG2 THR 30 HG21 THR 30 -3.557 -1.354 9.408 216 3HG2 THR 30 HG23 THR 30 -4.038 -2.742 8.432 217 H TYR 31 HN TYR 31 -2.906 -1.010 5.236 218 HA TYR 31 HA TYR 31 -3.957 -3.627 4.240 219 1HB TYR 31 HB2 TYR 31 -2.206 -1.549 2.928 220 2HB TYR 31 HB1 TYR 31 -2.305 -3.202 2.322 221 HD1 TYR 31 HD1 TYR 31 -4.414 -0.258 3.257 222 HD2 TYR 31 HD2 TYR 31 -4.139 -3.877 0.965 223 HE1 TYR 31 HE1 TYR 31 -6.555 0.287 2.139 224 HE2 TYR 31 HE2 TYR 31 -6.276 -3.330 -0.157 225 HH TYR 31 HH TYR 31 -8.451 -1.637 0.761 226 H GLY 32 HN GLY 32 -2.814 -5.377 4.852 227 1HA GLY 32 HA2 GLY 32 -0.993 -5.444 6.860 228 2HA GLY 32 HA1 GLY 32 -0.971 -6.664 5.615 229 H ASN 33 HN ASN 33 0.111 -5.529 3.433 230 HA ASN 33 HA ASN 33 2.501 -4.041 4.395 231 1HB ASN 33 HB2 ASN 33 4.013 -5.451 3.092 232 2HB ASN 33 HB1 ASN 33 3.156 -6.385 4.288 233 1HD2 ASN 33 HD22 ASN 33 2.923 -8.400 1.239 234 2HD2 ASN 33 HD21 ASN 33 4.102 -7.956 2.373 235 H LYS 34 HN LYS 34 3.897 -3.952 2.056 236 HA LYS 34 HA LYS 34 2.649 -1.822 0.675 237 1HB LYS 34 HB2 LYS 34 4.591 -2.042 -0.802 238 2HB LYS 34 HB1 LYS 34 5.088 -2.192 0.873 239 1HG LYS 34 HG2 LYS 34 5.048 -4.650 0.670 240 2HG LYS 34 HG1 LYS 34 4.532 -4.504 -1.011 241 1HD LYS 34 HD2 LYS 34 6.966 -2.972 -0.317 242 2HD LYS 34 HD1 LYS 34 7.138 -4.727 -0.252 243 1HE LYS 34 HE2 LYS 34 6.810 -4.980 -2.510 244 2HE LYS 34 HE1 LYS 34 5.702 -3.612 -2.610 245 1HZ LYS 34 HZ2 LYS 34 8.094 -2.511 -1.879 246 2HZ LYS 34 HZ1 LYS 34 8.528 -3.695 -3.018 247 3HZ LYS 34 HZ3 LYS 34 7.413 -2.486 -3.436 248 H CYS 35 HN CYS 35 2.787 -5.306 -0.085 249 HA CYS 35 HA CYS 35 1.828 -4.931 -2.772 250 1HB CYS 35 HB2 CYS 35 2.993 -6.986 -2.189 251 2HB CYS 35 HB1 CYS 35 1.760 -7.376 -0.989 252 H ASN 36 HN ASN 36 0.228 -5.575 0.328 253 HA ASN 36 HA ASN 36 -2.397 -5.900 -0.856 254 1HB ASN 36 HB2 ASN 36 -1.357 -5.421 1.928 255 2HB ASN 36 HB1 ASN 36 -3.083 -5.272 1.602 256 1HD2 ASN 36 HD22 ASN 36 -1.326 -8.962 1.532 257 2HD2 ASN 36 HD21 ASN 36 -0.370 -7.563 1.611 258 H PHE 37 HN PHE 37 -0.700 -3.204 0.713 259 HA PHE 37 HA PHE 37 -2.798 -1.263 0.415 260 1HB PHE 37 HB2 PHE 37 -0.687 -1.147 1.826 261 2HB PHE 37 HB1 PHE 37 0.162 -0.648 0.464 262 HD1 PHE 37 HD1 PHE 37 -2.886 0.338 2.374 263 HD2 PHE 37 HD2 PHE 37 0.247 1.386 -0.325 264 HE1 PHE 37 HE1 PHE 37 -3.671 2.693 2.411 265 HE2 PHE 37 HE2 PHE 37 -0.494 3.733 -0.320 266 HZ PHE 37 HZ PHE 37 -2.454 4.410 1.065 267 H CYS 38 HN CYS 38 -0.262 -2.427 -1.535 268 HA CYS 38 HA CYS 38 -0.379 -0.265 -3.483 269 1HB CYS 38 HB2 CYS 38 0.968 -2.949 -3.399 270 2HB CYS 38 HB1 CYS 38 0.806 -2.123 -4.939 271 H ASN 39 HN ASN 39 -1.835 -3.504 -3.275 272 HA ASN 39 HA ASN 39 -2.975 -3.527 -5.889 273 1HB ASN 39 HB2 ASN 39 -3.870 -4.739 -3.256 274 2HB ASN 39 HB1 ASN 39 -4.781 -4.975 -4.749 275 1HD2 ASN 39 HD22 ASN 39 -2.296 -7.770 -4.414 276 2HD2 ASN 39 HD21 ASN 39 -3.571 -7.203 -3.449 277 H ALA 40 HN ALA 40 -4.417 -2.547 -2.777 278 HA ALA 40 HA ALA 40 -6.806 -1.428 -3.765 279 1HB ALA 40 HB1 ALA 40 -5.071 -0.758 -1.382 280 2HB ALA 40 HB3 ALA 40 -6.582 0.097 -1.693 281 3HB ALA 40 HB2 ALA 40 -6.595 -1.643 -1.408 282 H VAL 41 HN VAL 41 -3.524 -0.202 -3.859 283 HA VAL 41 HA VAL 41 -4.281 2.550 -4.462 284 HB VAL 41 HB VAL 41 -1.684 1.011 -4.681 285 1HG1 VAL 41 HG12 VAL 41 -2.452 3.459 -6.000 286 2HG1 VAL 41 HG11 VAL 41 -1.207 3.802 -4.800 287 3HG1 VAL 41 HG13 VAL 41 -0.909 2.608 -6.064 288 1HG2 VAL 41 HG23 VAL 41 -2.942 2.011 -2.483 289 2HG2 VAL 41 HG22 VAL 41 -1.190 1.880 -2.626 290 3HG2 VAL 41 HG21 VAL 41 -1.990 3.413 -2.970 291 H VAL 42 HN VAL 42 -3.338 -0.292 -6.379 292 HA VAL 42 HA VAL 42 -3.410 1.236 -8.863 293 HB VAL 42 HB VAL 42 -1.753 -0.475 -8.734 294 1HG1 VAL 42 HG11 VAL 42 -4.006 -2.074 -7.609 295 2HG1 VAL 42 HG13 VAL 42 -2.767 -2.931 -8.517 296 3HG1 VAL 42 HG12 VAL 42 -2.322 -1.992 -7.095 297 1HG2 VAL 42 HG22 VAL 42 -3.591 -0.341 -10.744 298 2HG2 VAL 42 HG21 VAL 42 -2.134 -1.334 -10.794 299 3HG2 VAL 42 HG23 VAL 42 -3.672 -2.051 -10.315 300 H GLU 43 HN GLU 43 -5.731 -0.333 -6.924 301 HA GLU 43 HA GLU 43 -7.481 -1.013 -9.192 302 1HB GLU 43 HB2 GLU 43 -9.020 -1.599 -7.229 303 2HB GLU 43 HB1 GLU 43 -7.617 -2.603 -7.400 304 1HG GLU 43 HG2 GLU 43 -6.862 -1.957 -5.415 305 2HG GLU 43 HG1 GLU 43 -7.110 -0.252 -5.795 306 H SER 44 HN SER 44 -6.737 1.578 -7.105 307 HA SER 44 HA SER 44 -9.380 2.876 -7.632 308 1HB SER 44 HB2 SER 44 -9.195 3.921 -5.586 309 2HB SER 44 HB1 SER 44 -8.173 2.532 -5.240 310 HG SER 44 HG SER 44 -6.510 3.810 -5.179 311 H ASN 45 HN ASN 45 -6.601 2.688 -9.167 312 HA ASN 45 HA ASN 45 -5.492 4.099 -10.672 313 1HB ASN 45 HB2 ASN 45 -8.025 5.571 -10.111 314 2HB ASN 45 HB1 ASN 45 -6.697 6.503 -10.795 315 1HD2 ASN 45 HD22 ASN 45 -7.680 3.238 -13.074 316 2HD2 ASN 45 HD21 ASN 45 -7.385 3.045 -11.414 317 H GLY 46 HN GLY 46 -5.359 4.264 -7.540 318 1HA GLY 46 HA2 GLY 46 -3.624 5.227 -6.239 319 2HA GLY 46 HA1 GLY 46 -3.299 6.370 -7.533 320 H THR 47 HN THR 47 -6.598 6.033 -6.676 321 HA THR 47 HA THR 47 -6.668 8.769 -5.625 322 HB THR 47 HB THR 47 -9.067 8.492 -5.598 323 HG1 THR 47 HG1 THR 47 -10.007 6.551 -5.571 324 1HG2 THR 47 HG22 THR 47 -7.472 7.649 -7.898 325 2HG2 THR 47 HG21 THR 47 -9.114 7.008 -7.943 326 3HG2 THR 47 HG23 THR 47 -8.849 8.747 -7.831 327 H LEU 48 HN LEU 48 -6.129 5.681 -4.396 328 HA LEU 48 HA LEU 48 -7.281 6.060 -1.746 329 1HB LEU 48 HB2 LEU 48 -7.175 3.807 -2.327 330 2HB LEU 48 HB1 LEU 48 -5.658 4.003 -3.192 331 HG LEU 48 HG LEU 48 -4.415 4.118 -1.112 332 1HD1 LEU 48 HD13 LEU 48 -7.163 4.378 0.042 333 2HD1 LEU 48 HD12 LEU 48 -5.903 3.609 1.007 334 3HD1 LEU 48 HD11 LEU 48 -5.693 5.264 0.440 335 1HD2 LEU 48 HD22 LEU 48 -5.458 1.885 -2.086 336 2HD2 LEU 48 HD21 LEU 48 -4.600 1.872 -0.545 337 3HD2 LEU 48 HD23 LEU 48 -6.364 1.907 -0.573 338 H THR 49 HN THR 49 -3.951 5.355 -2.615 339 HA THR 49 HA THR 49 -1.917 6.188 -1.849 340 HB THR 49 HB THR 49 -1.717 8.487 -1.835 341 HG1 THR 49 HG1 THR 49 -2.846 9.644 -0.511 342 1HG2 THR 49 HG22 THR 49 -3.562 7.463 -3.625 343 2HG2 THR 49 HG21 THR 49 -4.384 8.874 -2.959 344 3HG2 THR 49 HG23 THR 49 -2.805 9.052 -3.725 345 H LEU 50 HN LEU 50 -0.958 7.226 0.286 346 HA LEU 50 HA LEU 50 -2.651 6.322 2.555 347 1HB LEU 50 HB2 LEU 50 -1.129 4.674 2.723 348 2HB LEU 50 HB1 LEU 50 -0.029 5.468 1.604 349 HG LEU 50 HG LEU 50 -0.322 6.524 4.395 350 1HD1 LEU 50 HD12 LEU 50 1.265 4.145 3.451 351 2HD1 LEU 50 HD11 LEU 50 1.549 4.977 4.979 352 3HD1 LEU 50 HD13 LEU 50 0.011 4.168 4.690 353 1HD2 LEU 50 HD21 LEU 50 1.159 7.260 2.164 354 2HD2 LEU 50 HD23 LEU 50 1.537 7.713 3.826 355 3HD2 LEU 50 HD22 LEU 50 2.308 6.303 3.099 356 H SER 51 HN SER 51 -2.228 7.404 4.568 357 HA SER 51 HA SER 51 -1.395 10.177 4.192 358 1HB SER 51 HB2 SER 51 -2.704 10.533 6.067 359 2HB SER 51 HB1 SER 51 -3.665 9.416 5.231 360 HG SER 51 HG SER 51 -2.764 9.289 7.654 361 H HIS 52 HN HIS 52 -1.093 7.505 6.501 362 HA HIS 52 HA HIS 52 1.657 8.457 7.164 363 1HB HIS 52 HB2 HIS 52 1.258 7.913 9.507 364 2HB HIS 52 HB1 HIS 52 0.015 9.040 8.959 365 HD1 HIS 52 HD1 HIS 52 0.413 5.823 10.577 366 HD2 HIS 52 HD2 HIS 52 -2.474 7.532 8.111 367 HE1 HIS 52 HE1 HIS 52 -1.678 4.419 10.818 368 H PHE 53 HN PHE 53 3.191 6.824 7.354 369 HA PHE 53 HA PHE 53 2.436 4.180 6.359 370 1HB PHE 53 HB2 PHE 53 5.065 5.366 7.274 371 2HB PHE 53 HB1 PHE 53 4.896 3.708 6.695 372 HD1 PHE 53 HD2 PHE 53 4.345 7.269 5.744 373 HD2 PHE 53 HD1 PHE 53 4.798 3.223 4.376 374 HE1 PHE 53 HE2 PHE 53 4.455 8.073 3.404 375 HE2 PHE 53 HE1 PHE 53 4.909 4.028 2.033 376 HZ PHE 53 HZ PHE 53 4.736 6.454 1.547 377 H GLY 54 HN GLY 54 1.602 2.697 7.700 378 1HA GLY 54 HA2 GLY 54 2.480 1.287 9.705 379 2HA GLY 54 HA1 GLY 54 2.255 2.790 10.579 380 H LYS 55 HN LYS 55 0.743 0.827 11.499 381 HA LYS 55 HA LYS 55 -1.821 0.614 10.142 382 1HB LYS 55 HB2 LYS 55 -2.296 0.078 12.875 383 2HB LYS 55 HB1 LYS 55 -2.034 -1.107 11.599 384 1HG LYS 55 HG2 LYS 55 0.408 -0.990 12.012 385 2HG LYS 55 HG1 LYS 55 0.122 0.167 13.312 386 1HD LYS 55 HD2 LYS 55 -1.610 -1.950 13.884 387 2HD LYS 55 HD1 LYS 55 -0.125 -2.733 13.346 388 1HE LYS 55 HE2 LYS 55 0.491 -2.421 15.527 389 2HE LYS 55 HE1 LYS 55 0.923 -0.814 14.940 390 1HZ LYS 55 HZ1 LYS 55 -1.828 -1.331 15.827 391 2HZ LYS 55 HZ3 LYS 55 -0.620 -1.078 16.991 392 3HZ LYS 55 HZ2 LYS 55 -0.948 0.122 15.834 393 H CYS 56 HN CYS 56 -3.695 1.645 10.570 394 HA CYS 56 HA CYS 56 -3.484 4.409 11.281 395 1HB CYS 56 HB2 CYS 56 -6.106 2.959 11.130 396 2HB CYS 56 HB1 CYS 56 -5.699 4.583 10.582 No H/Q in entry = 396 Start of MODEL 27 Raw file had 401 H/Q atoms Start of MODEL 27 1 1H LEU 1 HT3 LEU 1 0.290 14.890 2.194 2 2H LEU 1 HT2 LEU 1 -1.326 14.490 2.538 3 3H LEU 1 HT1 LEU 1 -0.215 13.271 2.128 4 HA LEU 1 HA LEU 1 -1.076 13.460 0.083 5 1HB LEU 1 HB2 LEU 1 -2.652 15.292 1.288 6 2HB LEU 1 HB1 LEU 1 -1.734 16.359 0.224 7 HG LEU 1 HG LEU 1 -2.844 13.825 -0.921 8 1HD1 LEU 1 HD12 LEU 1 -4.427 16.039 0.206 9 2HD1 LEU 1 HD11 LEU 1 -4.803 15.675 -1.479 10 3HD1 LEU 1 HD13 LEU 1 -4.935 14.414 -0.254 11 1HD2 LEU 1 HD22 LEU 1 -2.486 16.654 -1.964 12 2HD2 LEU 1 HD21 LEU 1 -1.386 15.308 -2.255 13 3HD2 LEU 1 HD23 LEU 1 -3.018 15.271 -2.920 14 H ALA 2 HN ALA 2 1.615 13.760 0.592 15 HA ALA 2 HA ALA 2 2.400 15.626 -1.587 16 1HB ALA 2 HB3 ALA 2 3.488 15.579 1.226 17 2HB ALA 2 HB2 ALA 2 4.471 16.160 -0.118 18 3HB ALA 2 HB1 ALA 2 2.954 16.966 0.277 19 H ALA 3 HN ALA 3 4.684 14.047 0.551 20 HA ALA 3 HA ALA 3 5.354 12.181 -1.688 21 1HB ALA 3 HB3 ALA 3 6.967 14.016 -0.286 22 2HB ALA 3 HB2 ALA 3 7.430 12.423 0.314 23 3HB ALA 3 HB1 ALA 3 7.509 12.773 -1.414 24 H VAL 4 HN VAL 4 3.406 11.086 -0.368 25 HA VAL 4 HA VAL 4 4.714 9.220 1.563 26 HB VAL 4 HB VAL 4 1.827 9.546 1.972 27 1HG1 VAL 4 HG12 VAL 4 4.348 9.278 3.517 28 2HG1 VAL 4 HG11 VAL 4 3.029 10.119 4.330 29 3HG1 VAL 4 HG13 VAL 4 2.796 8.473 3.746 30 1HG2 VAL 4 HG22 VAL 4 2.414 11.889 1.326 31 2HG2 VAL 4 HG21 VAL 4 1.940 11.758 3.020 32 3HG2 VAL 4 HG23 VAL 4 3.645 11.902 2.589 33 H SER 5 HN SER 5 4.908 8.186 -0.724 34 HA SER 5 HA SER 5 2.516 6.438 -1.105 35 1HB SER 5 HB2 SER 5 2.846 6.508 -3.521 36 2HB SER 5 HB1 SER 5 2.661 8.152 -2.919 37 HG SER 5 HG SER 5 4.783 6.954 -4.134 38 H VAL 6 HN VAL 6 3.034 4.292 -1.859 39 HA VAL 6 HA VAL 6 5.854 3.528 -1.277 40 HB VAL 6 HB VAL 6 3.320 1.882 -1.232 41 1HG1 VAL 6 HG12 VAL 6 6.109 1.139 -1.340 42 2HG1 VAL 6 HG11 VAL 6 5.430 0.649 0.211 43 3HG1 VAL 6 HG13 VAL 6 4.693 0.090 -1.291 44 1HG2 VAL 6 HG23 VAL 6 4.634 3.595 0.725 45 2HG2 VAL 6 HG22 VAL 6 3.054 2.813 0.809 46 3HG2 VAL 6 HG21 VAL 6 4.501 1.935 1.307 47 H ASP 7 HN ASP 7 4.357 4.379 -3.833 48 HA ASP 7 HA ASP 7 4.520 3.883 -6.129 49 1HB ASP 7 HB2 ASP 7 6.920 3.740 -5.683 50 2HB ASP 7 HB1 ASP 7 6.737 2.084 -5.107 51 H CYS 8 HN CYS 8 3.109 2.638 -7.270 52 HA CYS 8 HA CYS 8 2.953 -0.257 -6.726 53 1HB CYS 8 HB2 CYS 8 0.438 1.415 -6.621 54 2HB CYS 8 HB1 CYS 8 0.623 -0.288 -6.202 55 H SER 9 HN SER 9 3.949 0.849 -9.028 56 HA SER 9 HA SER 9 1.752 0.991 -10.999 57 1HB SER 9 HB2 SER 9 4.371 2.067 -10.840 58 2HB SER 9 HB1 SER 9 4.362 0.957 -12.207 59 HG SER 9 HG SER 9 2.504 2.049 -12.968 60 H GLU 10 HN GLU 10 2.876 -1.525 -9.484 61 HA GLU 10 HA GLU 10 3.039 -3.212 -11.952 62 1HB GLU 10 HB2 GLU 10 4.517 -4.745 -10.657 63 2HB GLU 10 HB1 GLU 10 5.227 -3.144 -10.870 64 1HG GLU 10 HG2 GLU 10 3.583 -3.215 -8.487 65 2HG GLU 10 HG1 GLU 10 4.809 -4.482 -8.434 66 H TYR 11 HN TYR 11 1.325 -2.509 -9.156 67 HA TYR 11 HA TYR 11 0.377 -5.199 -8.615 68 1HB TYR 11 HB2 TYR 11 -0.524 -2.497 -7.565 69 2HB TYR 11 HB1 TYR 11 -0.931 -4.060 -6.865 70 HD1 TYR 11 HD2 TYR 11 1.849 -1.695 -7.542 71 HD2 TYR 11 HD1 TYR 11 0.661 -5.310 -5.545 72 HE1 TYR 11 HE2 TYR 11 3.977 -1.698 -6.262 73 HE2 TYR 11 HE1 TYR 11 2.783 -5.303 -4.267 74 HH TYR 11 HH TYR 11 5.060 -4.381 -4.491 75 HA PRO 12 HA PRO 12 -1.728 -5.552 -7.477 76 1HB PRO 12 HB2 PRO 12 -3.271 -7.728 -8.158 77 2HB PRO 12 HB1 PRO 12 -3.943 -6.191 -7.582 78 1HG PRO 12 HG2 PRO 12 -3.846 -7.278 -10.371 79 2HG PRO 12 HG1 PRO 12 -5.042 -6.201 -9.628 80 1HD PRO 12 HD2 PRO 12 -2.980 -5.366 -11.336 81 2HD PRO 12 HD1 PRO 12 -3.894 -4.329 -10.272 82 H LYS 13 HN LYS 13 -0.816 -7.638 -6.815 83 HA LYS 13 HA LYS 13 0.826 -8.915 -8.964 84 1HB LYS 13 HB2 LYS 13 1.581 -7.666 -6.453 85 2HB LYS 13 HB1 LYS 13 2.086 -9.354 -6.492 86 1HG LYS 13 HG2 LYS 13 2.900 -8.745 -8.925 87 2HG LYS 13 HG1 LYS 13 2.884 -7.096 -8.299 88 1HD LYS 13 HD2 LYS 13 5.098 -8.031 -7.943 89 2HD LYS 13 HD1 LYS 13 4.300 -7.869 -6.379 90 1HE LYS 13 HE2 LYS 13 3.797 -10.204 -6.286 91 2HE LYS 13 HE1 LYS 13 4.230 -10.434 -7.981 92 1HZ LYS 13 HZ2 LYS 13 6.477 -9.376 -6.981 93 2HZ LYS 13 HZ1 LYS 13 5.926 -10.272 -5.647 94 3HZ LYS 13 HZ3 LYS 13 6.195 -11.044 -7.133 95 HA PRO 14 HA PRO 14 -1.179 -12.607 -7.578 96 1HB PRO 14 HB2 PRO 14 0.422 -14.383 -8.932 97 2HB PRO 14 HB1 PRO 14 -0.843 -13.413 -9.706 98 1HG PRO 14 HG2 PRO 14 2.115 -13.065 -9.810 99 2HG PRO 14 HG1 PRO 14 0.886 -12.572 -10.986 100 1HD PRO 14 HD2 PRO 14 2.187 -10.876 -9.155 101 2HD PRO 14 HD1 PRO 14 0.739 -10.480 -10.064 102 H ALA 15 HN ALA 15 1.450 -11.451 -6.237 103 HA ALA 15 HA ALA 15 1.734 -13.651 -4.336 104 1HB ALA 15 HB1 ALA 15 3.513 -13.541 -6.545 105 2HB ALA 15 HB3 ALA 15 4.420 -12.983 -5.140 106 3HB ALA 15 HB2 ALA 15 3.640 -14.566 -5.116 107 H CYS 16 HN CYS 16 1.242 -12.201 -2.668 108 HA CYS 16 HA CYS 16 2.610 -9.605 -2.538 109 1HB CYS 16 HB2 CYS 16 0.707 -10.979 -0.610 110 2HB CYS 16 HB1 CYS 16 1.360 -9.358 -0.381 111 H THR 17 HN THR 17 4.365 -9.124 -1.261 112 HA THR 17 HA THR 17 6.092 -11.181 -0.360 113 HB THR 17 HB THR 17 6.940 -9.156 1.173 114 HG1 THR 17 HG1 THR 17 5.171 -7.844 0.838 115 1HG2 THR 17 HG21 THR 17 7.443 -10.100 -1.458 116 2HG2 THR 17 HG23 THR 17 7.460 -8.338 -1.529 117 3HG2 THR 17 HG22 THR 17 8.530 -9.186 -0.413 118 H LEU 18 HN LEU 18 6.806 -10.806 2.238 119 HA LEU 18 HA LEU 18 4.281 -11.467 3.693 120 1HB LEU 18 HB2 LEU 18 7.098 -12.523 3.962 121 2HB LEU 18 HB1 LEU 18 5.936 -12.682 5.279 122 HG LEU 18 HG LEU 18 4.765 -13.446 2.726 123 1HD1 LEU 18 HD11 LEU 18 7.332 -14.756 3.630 124 2HD1 LEU 18 HD13 LEU 18 6.126 -15.639 2.694 125 3HD1 LEU 18 HD12 LEU 18 6.896 -14.206 2.012 126 1HD2 LEU 18 HD21 LEU 18 4.380 -13.977 5.383 127 2HD2 LEU 18 HD23 LEU 18 3.709 -14.953 4.076 128 3HD2 LEU 18 HD22 LEU 18 5.210 -15.443 4.862 129 H GLU 19 HN GLU 19 7.114 -9.443 3.630 130 HA GLU 19 HA GLU 19 7.417 -8.607 6.259 131 1HB GLU 19 HB2 GLU 19 7.379 -6.961 3.717 132 2HB GLU 19 HB1 GLU 19 7.845 -6.292 5.282 133 1HG GLU 19 HG2 GLU 19 9.892 -7.225 5.139 134 2HG GLU 19 HG1 GLU 19 9.187 -8.809 4.827 135 H TYR 20 HN TYR 20 5.945 -7.963 7.736 136 HA TYR 20 HA TYR 20 3.258 -7.192 6.882 137 1HB TYR 20 HB2 TYR 20 3.585 -8.594 8.881 138 2HB TYR 20 HB1 TYR 20 4.478 -7.282 9.656 139 HD1 TYR 20 HD2 TYR 20 1.335 -7.406 7.611 140 HD2 TYR 20 HD1 TYR 20 3.184 -6.287 11.322 141 HE1 TYR 20 HE2 TYR 20 -0.800 -6.398 8.369 142 HE2 TYR 20 HE1 TYR 20 1.049 -5.281 12.083 143 HH TYR 20 HH TYR 20 -1.222 -4.304 10.395 144 H ARG 21 HN ARG 21 3.780 -5.197 5.753 145 HA ARG 21 HA ARG 21 4.497 -2.942 7.583 146 1HB ARG 21 HB2 ARG 21 4.563 -3.013 4.546 147 2HB ARG 21 HB1 ARG 21 5.142 -1.703 5.577 148 1HG ARG 21 HG2 ARG 21 6.434 -3.980 6.560 149 2HG ARG 21 HG1 ARG 21 6.486 -4.168 4.808 150 1HD ARG 21 HD2 ARG 21 8.305 -2.805 4.947 151 2HD ARG 21 HD1 ARG 21 7.104 -1.519 5.064 152 HE ARG 21 HE ARG 21 7.555 -2.522 7.683 153 1HH1 ARG 21 HH21 ARG 21 10.107 -2.054 5.668 154 2HH1 ARG 21 HH22 ARG 21 10.762 -0.670 6.475 155 1HH2 ARG 21 HH11 ARG 21 7.994 -0.214 8.511 156 2HH2 ARG 21 HH12 ARG 21 9.567 0.372 8.085 157 HA PRO 22 HA PRO 22 0.023 -2.512 6.909 158 1HB PRO 22 HB2 PRO 22 -0.363 -1.092 9.251 159 2HB PRO 22 HB1 PRO 22 -0.382 -2.869 9.140 160 1HG PRO 22 HG2 PRO 22 1.787 -1.066 10.157 161 2HG PRO 22 HG1 PRO 22 1.360 -2.708 10.669 162 1HD PRO 22 HD2 PRO 22 3.514 -2.096 9.008 163 2HD PRO 22 HD1 PRO 22 2.724 -3.688 9.082 164 H LEU 23 HN LEU 23 -0.059 -1.012 5.218 165 HA LEU 23 HA LEU 23 0.886 1.754 5.801 166 1HB LEU 23 HB2 LEU 23 -0.137 0.730 3.149 167 2HB LEU 23 HB1 LEU 23 0.956 2.082 3.452 168 HG LEU 23 HG LEU 23 1.813 -0.633 4.363 169 1HD1 LEU 23 HD11 LEU 23 1.408 0.227 1.539 170 2HD1 LEU 23 HD13 LEU 23 2.878 -0.667 1.924 171 3HD1 LEU 23 HD12 LEU 23 1.299 -1.384 2.250 172 1HD2 LEU 23 HD21 LEU 23 2.941 1.986 3.942 173 2HD2 LEU 23 HD23 LEU 23 3.684 0.575 4.695 174 3HD2 LEU 23 HD22 LEU 23 3.801 0.809 2.950 175 H CYS 24 HN CYS 24 -0.638 3.290 6.315 176 HA CYS 24 HA CYS 24 -3.483 2.533 6.062 177 1HB CYS 24 HB2 CYS 24 -2.883 3.655 8.126 178 2HB CYS 24 HB1 CYS 24 -2.108 4.952 7.245 179 H GLY 25 HN GLY 25 -4.775 3.260 4.414 180 1HA GLY 25 HA2 GLY 25 -3.775 4.591 2.119 181 2HA GLY 25 HA1 GLY 25 -5.402 4.503 2.558 182 H SER 26 HN SER 26 -4.990 6.918 1.536 183 HA SER 26 HA SER 26 -4.161 8.686 3.772 184 1HB SER 26 HB2 SER 26 -3.348 9.228 1.485 185 2HB SER 26 HB1 SER 26 -5.013 9.384 0.939 186 HG SER 26 HG SER 26 -4.047 10.849 3.148 187 H ASP 27 HN ASP 27 -6.437 7.164 4.205 188 HA ASP 27 HA ASP 27 -8.412 9.302 4.653 189 1HB ASP 27 HB2 ASP 27 -10.249 7.833 3.727 190 2HB ASP 27 HB1 ASP 27 -9.151 8.472 2.502 191 H ASN 28 HN ASN 28 -7.533 5.886 4.970 192 HA ASN 28 HA ASN 28 -7.339 5.393 7.568 193 1HB ASN 28 HB2 ASN 28 -9.653 4.958 8.498 194 2HB ASN 28 HB1 ASN 28 -9.262 6.659 8.265 195 1HD2 ASN 28 HD22 ASN 28 -12.596 6.317 6.763 196 2HD2 ASN 28 HD21 ASN 28 -11.896 6.388 8.308 197 H LYS 29 HN LYS 29 -7.043 4.017 5.051 198 HA LYS 29 HA LYS 29 -8.518 1.496 5.712 199 1HB LYS 29 HB2 LYS 29 -7.961 1.073 3.125 200 2HB LYS 29 HB1 LYS 29 -9.434 1.891 3.641 201 1HG LYS 29 HG2 LYS 29 -8.068 4.071 3.481 202 2HG LYS 29 HG1 LYS 29 -6.892 3.114 2.580 203 1HD LYS 29 HD2 LYS 29 -9.828 3.231 1.858 204 2HD LYS 29 HD1 LYS 29 -8.625 4.313 1.158 205 1HE LYS 29 HE2 LYS 29 -7.952 2.717 -0.280 206 2HE LYS 29 HE1 LYS 29 -7.683 1.585 1.044 207 1HZ LYS 29 HZ2 LYS 29 -10.068 1.101 1.033 208 2HZ LYS 29 HZ1 LYS 29 -10.272 2.131 -0.302 209 3HZ LYS 29 HZ3 LYS 29 -9.340 0.722 -0.454 210 H THR 30 HN THR 30 -6.884 0.597 6.943 211 HA THR 30 HA THR 30 -4.100 0.635 6.198 212 HB THR 30 HB THR 30 -5.687 -0.993 8.189 213 HG1 THR 30 HG1 THR 30 -5.291 1.243 8.573 214 1HG2 THR 30 HG21 THR 30 -2.761 -1.119 7.463 215 2HG2 THR 30 HG23 THR 30 -3.324 -1.547 9.079 216 3HG2 THR 30 HG22 THR 30 -3.895 -2.451 7.677 217 H TYR 31 HN TYR 31 -2.810 -1.069 5.452 218 HA TYR 31 HA TYR 31 -4.211 -3.407 4.240 219 1HB TYR 31 HB2 TYR 31 -2.280 -1.485 2.943 220 2HB TYR 31 HB1 TYR 31 -2.471 -3.130 2.338 221 HD1 TYR 31 HD1 TYR 31 -4.388 -0.055 3.227 222 HD2 TYR 31 HD2 TYR 31 -4.316 -3.692 0.947 223 HE1 TYR 31 HE1 TYR 31 -6.470 0.629 2.073 224 HE2 TYR 31 HE2 TYR 31 -6.397 -3.005 -0.214 225 HH TYR 31 HH TYR 31 -8.469 -0.977 0.783 226 H GLY 32 HN GLY 32 -3.172 -5.313 4.700 227 1HA GLY 32 HA2 GLY 32 -1.420 -5.599 6.761 228 2HA GLY 32 HA1 GLY 32 -1.447 -6.758 5.450 229 H ASN 33 HN ASN 33 -0.252 -5.523 3.360 230 HA ASN 33 HA ASN 33 2.213 -4.257 4.425 231 1HB ASN 33 HB2 ASN 33 3.603 -5.787 2.966 232 2HB ASN 33 HB1 ASN 33 2.885 -6.532 4.371 233 1HD2 ASN 33 HD22 ASN 33 2.267 -8.682 1.366 234 2HD2 ASN 33 HD21 ASN 33 3.659 -8.063 2.106 235 H LYS 34 HN LYS 34 3.702 -4.195 2.121 236 HA LYS 34 HA LYS 34 2.555 -2.034 0.714 237 1HB LYS 34 HB2 LYS 34 4.516 -2.261 -0.698 238 2HB LYS 34 HB1 LYS 34 4.963 -2.446 0.986 239 1HG LYS 34 HG2 LYS 34 5.901 -4.393 0.407 240 2HG LYS 34 HG1 LYS 34 4.275 -5.026 0.170 241 1HD LYS 34 HD2 LYS 34 5.196 -5.435 -1.927 242 2HD LYS 34 HD1 LYS 34 4.506 -3.833 -2.185 243 1HE LYS 34 HE2 LYS 34 7.318 -4.078 -1.159 244 2HE LYS 34 HE1 LYS 34 6.998 -4.296 -2.880 245 1HZ LYS 34 HZ2 LYS 34 5.654 -2.115 -2.578 246 2HZ LYS 34 HZ1 LYS 34 6.644 -1.903 -1.213 247 3HZ LYS 34 HZ3 LYS 34 7.344 -2.048 -2.749 248 H CYS 35 HN CYS 35 2.510 -5.507 0.042 249 HA CYS 35 HA CYS 35 1.719 -5.177 -2.726 250 1HB CYS 35 HB2 CYS 35 2.748 -7.266 -1.993 251 2HB CYS 35 HB1 CYS 35 1.425 -7.546 -0.859 252 H ASN 36 HN ASN 36 -0.020 -5.521 0.329 253 HA ASN 36 HA ASN 36 -2.612 -5.745 -1.005 254 1HB ASN 36 HB2 ASN 36 -1.652 -5.575 1.829 255 2HB ASN 36 HB1 ASN 36 -3.339 -5.190 1.489 256 1HD2 ASN 36 HD22 ASN 36 -2.042 -9.048 1.176 257 2HD2 ASN 36 HD21 ASN 36 -0.941 -7.790 1.448 258 H PHE 37 HN PHE 37 -0.714 -3.219 0.569 259 HA PHE 37 HA PHE 37 -2.734 -1.164 0.458 260 1HB PHE 37 HB2 PHE 37 -0.566 -1.138 1.792 261 2HB PHE 37 HB1 PHE 37 0.249 -0.673 0.389 262 HD1 PHE 37 HD1 PHE 37 -2.797 0.367 2.266 263 HD2 PHE 37 HD2 PHE 37 0.480 1.396 -0.258 264 HE1 PHE 37 HE1 PHE 37 -3.555 2.726 2.308 265 HE2 PHE 37 HE2 PHE 37 -0.209 3.761 -0.250 266 HZ PHE 37 HZ PHE 37 -2.223 4.477 1.030 267 H CYS 38 HN CYS 38 -0.240 -2.294 -1.615 268 HA CYS 38 HA CYS 38 -0.490 -0.093 -3.506 269 1HB CYS 38 HB2 CYS 38 1.005 -2.681 -3.444 270 2HB CYS 38 HB1 CYS 38 0.728 -1.925 -5.009 271 H ASN 39 HN ASN 39 -1.432 -3.565 -3.684 272 HA ASN 39 HA ASN 39 -2.755 -3.595 -6.121 273 1HB ASN 39 HB2 ASN 39 -3.577 -4.850 -3.481 274 2HB ASN 39 HB1 ASN 39 -4.436 -5.172 -4.988 275 1HD2 ASN 39 HD22 ASN 39 -2.017 -7.876 -4.971 276 2HD2 ASN 39 HD21 ASN 39 -3.540 -7.473 -4.341 277 H ALA 40 HN ALA 40 -3.841 -2.116 -3.100 278 HA ALA 40 HA ALA 40 -6.481 -1.455 -4.103 279 1HB ALA 40 HB3 ALA 40 -5.605 -1.534 -1.628 280 2HB ALA 40 HB2 ALA 40 -5.082 0.119 -1.951 281 3HB ALA 40 HB1 ALA 40 -6.789 -0.305 -2.077 282 H VAL 41 HN VAL 41 -3.408 0.283 -3.759 283 HA VAL 41 HA VAL 41 -4.139 2.814 -4.730 284 HB VAL 41 HB VAL 41 -1.604 1.202 -5.159 285 1HG1 VAL 41 HG13 VAL 41 -2.422 3.880 -6.131 286 2HG1 VAL 41 HG12 VAL 41 -0.824 3.791 -5.390 287 3HG1 VAL 41 HG11 VAL 41 -1.213 2.767 -6.771 288 1HG2 VAL 41 HG22 VAL 41 -2.695 2.902 -3.007 289 2HG2 VAL 41 HG21 VAL 41 -1.454 1.650 -2.935 290 3HG2 VAL 41 HG23 VAL 41 -1.034 3.280 -3.460 291 H VAL 42 HN VAL 42 -2.795 0.119 -6.650 292 HA VAL 42 HA VAL 42 -3.275 1.298 -9.183 293 HB VAL 42 HB VAL 42 -1.662 -0.436 -9.051 294 1HG1 VAL 42 HG11 VAL 42 -3.803 -1.893 -7.555 295 2HG1 VAL 42 HG13 VAL 42 -2.527 -2.800 -8.360 296 3HG1 VAL 42 HG12 VAL 42 -2.119 -1.627 -7.111 297 1HG2 VAL 42 HG22 VAL 42 -3.863 -0.634 -10.768 298 2HG2 VAL 42 HG21 VAL 42 -2.284 -1.389 -10.987 299 3HG2 VAL 42 HG23 VAL 42 -3.584 -2.278 -10.192 300 H GLU 43 HN GLU 43 -5.349 -0.625 -7.060 301 HA GLU 43 HA GLU 43 -7.350 -0.923 -9.224 302 1HB GLU 43 HB2 GLU 43 -6.728 -2.548 -7.084 303 2HB GLU 43 HB1 GLU 43 -8.148 -1.699 -6.507 304 1HG GLU 43 HG2 GLU 43 -8.831 -2.316 -9.113 305 2HG GLU 43 HG1 GLU 43 -7.930 -3.740 -8.589 306 H SER 44 HN SER 44 -6.450 1.486 -7.181 307 HA SER 44 HA SER 44 -9.268 2.457 -6.871 308 1HB SER 44 HB2 SER 44 -7.738 2.006 -4.787 309 2HB SER 44 HB1 SER 44 -6.962 3.517 -5.255 310 HG SER 44 HG SER 44 -9.022 3.367 -3.799 311 H ASN 45 HN ASN 45 -7.282 2.761 -9.150 312 HA ASN 45 HA ASN 45 -6.378 4.466 -10.490 313 1HB ASN 45 HB2 ASN 45 -8.009 6.502 -10.571 314 2HB ASN 45 HB1 ASN 45 -8.579 4.948 -11.157 315 1HD2 ASN 45 HD22 ASN 45 -10.401 6.666 -7.991 316 2HD2 ASN 45 HD21 ASN 45 -9.182 7.458 -8.868 317 H GLY 46 HN GLY 46 -4.986 4.441 -8.195 318 1HA GLY 46 HA2 GLY 46 -3.840 5.748 -6.608 319 2HA GLY 46 HA1 GLY 46 -3.674 6.842 -7.971 320 H THR 47 HN THR 47 -6.510 5.888 -6.075 321 HA THR 47 HA THR 47 -6.920 8.773 -5.389 322 HB THR 47 HB THR 47 -8.644 7.626 -6.922 323 HG1 THR 47 HG1 THR 47 -9.059 9.512 -5.669 324 1HG2 THR 47 HG21 THR 47 -8.526 5.692 -4.899 325 2HG2 THR 47 HG23 THR 47 -10.079 6.492 -4.667 326 3HG2 THR 47 HG22 THR 47 -9.691 5.758 -6.223 327 H LEU 48 HN LEU 48 -6.229 5.690 -4.222 328 HA LEU 48 HA LEU 48 -7.484 5.916 -1.608 329 1HB LEU 48 HB2 LEU 48 -7.151 3.685 -2.092 330 2HB LEU 48 HB1 LEU 48 -5.733 4.015 -3.077 331 HG LEU 48 HG LEU 48 -4.389 4.378 -1.047 332 1HD1 LEU 48 HD11 LEU 48 -7.069 4.317 0.161 333 2HD1 LEU 48 HD13 LEU 48 -5.858 3.385 1.041 334 3HD1 LEU 48 HD12 LEU 48 -5.597 5.102 0.728 335 1HD2 LEU 48 HD23 LEU 48 -5.336 1.966 -2.017 336 2HD2 LEU 48 HD22 LEU 48 -4.012 2.150 -0.865 337 3HD2 LEU 48 HD21 LEU 48 -5.649 1.839 -0.286 338 H THR 49 HN THR 49 -4.134 5.854 -2.679 339 HA THR 49 HA THR 49 -2.194 6.803 -1.875 340 HB THR 49 HB THR 49 -2.916 9.049 -0.510 341 HG1 THR 49 HG1 THR 49 -4.835 9.698 -1.090 342 1HG2 THR 49 HG22 THR 49 -1.616 8.497 -2.785 343 2HG2 THR 49 HG21 THR 49 -3.085 9.191 -3.470 344 3HG2 THR 49 HG23 THR 49 -2.099 10.137 -2.357 345 H LEU 50 HN LEU 50 -1.219 7.683 0.274 346 HA LEU 50 HA LEU 50 -2.272 6.048 2.510 347 1HB LEU 50 HB2 LEU 50 -0.277 5.036 1.786 348 2HB LEU 50 HB1 LEU 50 0.442 6.568 1.319 349 HG LEU 50 HG LEU 50 0.304 7.008 3.948 350 1HD1 LEU 50 HD12 LEU 50 -0.413 4.252 3.592 351 2HD1 LEU 50 HD11 LEU 50 1.127 4.352 4.448 352 3HD1 LEU 50 HD13 LEU 50 -0.296 5.171 5.093 353 1HD2 LEU 50 HD22 LEU 50 2.357 5.270 2.556 354 2HD2 LEU 50 HD21 LEU 50 2.339 7.034 2.569 355 3HD2 LEU 50 HD23 LEU 50 2.621 6.143 4.065 356 H SER 51 HN SER 51 -1.709 6.909 4.652 357 HA SER 51 HA SER 51 -1.610 9.883 4.687 358 1HB SER 51 HB2 SER 51 -3.504 8.042 5.809 359 2HB SER 51 HB1 SER 51 -2.644 8.778 7.106 360 HG SER 51 HG SER 51 -3.660 10.564 6.731 361 H HIS 52 HN HIS 52 -0.249 6.898 5.731 362 HA HIS 52 HA HIS 52 2.164 8.018 6.693 363 1HB HIS 52 HB2 HIS 52 1.908 7.688 9.125 364 2HB HIS 52 HB1 HIS 52 0.749 8.881 8.533 365 HD1 HIS 52 HD1 HIS 52 0.689 6.413 10.901 366 HD2 HIS 52 HD2 HIS 52 -1.660 6.959 7.497 367 HE1 HIS 52 HE1 HIS 52 -1.441 5.098 11.278 368 H PHE 53 HN PHE 53 3.659 6.349 7.199 369 HA PHE 53 HA PHE 53 2.873 3.692 6.316 370 1HB PHE 53 HB2 PHE 53 5.442 4.823 7.441 371 2HB PHE 53 HB1 PHE 53 5.253 3.121 7.023 372 HD1 PHE 53 HD2 PHE 53 4.853 6.558 5.624 373 HD2 PHE 53 HD1 PHE 53 5.541 2.400 4.799 374 HE1 PHE 53 HE2 PHE 53 5.270 7.101 3.246 375 HE2 PHE 53 HE1 PHE 53 5.961 2.942 2.415 376 HZ PHE 53 HZ PHE 53 5.825 5.294 1.638 377 H GLY 54 HN GLY 54 1.776 2.367 7.627 378 1HA GLY 54 HA2 GLY 54 2.364 0.984 9.758 379 2HA GLY 54 HA1 GLY 54 2.136 2.526 10.546 380 H LYS 55 HN LYS 55 0.361 0.892 11.473 381 HA LYS 55 HA LYS 55 -2.013 0.639 9.896 382 1HB LYS 55 HB2 LYS 55 -1.649 -1.014 11.578 383 2HB LYS 55 HB1 LYS 55 -1.212 0.212 12.759 384 1HG LYS 55 HG2 LYS 55 -3.272 0.609 13.339 385 2HG LYS 55 HG1 LYS 55 -3.809 0.682 11.670 386 1HD LYS 55 HD2 LYS 55 -4.940 -1.181 12.821 387 2HD LYS 55 HD1 LYS 55 -3.844 -1.805 11.587 388 1HE LYS 55 HE2 LYS 55 -2.184 -2.373 13.215 389 2HE LYS 55 HE1 LYS 55 -3.023 -1.472 14.479 390 1HZ LYS 55 HZ2 LYS 55 -4.936 -3.049 14.064 391 2HZ LYS 55 HZ1 LYS 55 -3.838 -4.005 13.189 392 3HZ LYS 55 HZ3 LYS 55 -3.571 -3.703 14.837 393 H CYS 56 HN CYS 56 -3.796 2.033 10.042 394 HA CYS 56 HA CYS 56 -3.291 4.757 10.872 395 1HB CYS 56 HB2 CYS 56 -5.203 3.387 9.261 396 2HB CYS 56 HB1 CYS 56 -6.089 4.297 10.485 No H/Q in entry = 396 Start of MODEL 28 Raw file had 401 H/Q atoms Start of MODEL 28 1 1H LEU 1 HT2 LEU 1 10.408 12.766 10.040 2 2H LEU 1 HT1 LEU 1 10.113 14.156 9.109 3 3H LEU 1 HT3 LEU 1 9.113 13.795 10.429 4 HA LEU 1 HA LEU 1 8.144 11.960 9.356 5 1HB LEU 1 HB2 LEU 1 8.526 14.086 7.231 6 2HB LEU 1 HB1 LEU 1 7.161 12.983 7.397 7 HG LEU 1 HG LEU 1 7.954 15.163 9.351 8 1HD1 LEU 1 HD11 LEU 1 6.186 15.047 7.047 9 2HD1 LEU 1 HD13 LEU 1 5.291 15.438 8.516 10 3HD1 LEU 1 HD12 LEU 1 6.656 16.441 8.021 11 1HD2 LEU 1 HD22 LEU 1 6.222 12.777 9.572 12 2HD2 LEU 1 HD21 LEU 1 6.971 13.742 10.843 13 3HD2 LEU 1 HD23 LEU 1 5.469 14.284 10.094 14 H ALA 2 HN ALA 2 8.181 11.659 6.461 15 HA ALA 2 HA ALA 2 10.810 11.032 5.507 16 1HB ALA 2 HB1 ALA 2 9.274 8.845 6.900 17 2HB ALA 2 HB3 ALA 2 10.383 8.464 5.583 18 3HB ALA 2 HB2 ALA 2 10.983 9.254 7.040 19 H ALA 3 HN ALA 3 10.332 8.978 3.770 20 HA ALA 3 HA ALA 3 8.864 10.139 1.678 21 1HB ALA 3 HB1 ALA 3 9.450 7.221 2.247 22 2HB ALA 3 HB3 ALA 3 8.756 7.796 0.731 23 3HB ALA 3 HB2 ALA 3 10.372 8.312 1.213 24 H VAL 4 HN VAL 4 6.712 10.047 1.032 25 HA VAL 4 HA VAL 4 4.856 8.520 2.808 26 HB VAL 4 HB VAL 4 3.252 10.530 2.261 27 1HG1 VAL 4 HG12 VAL 4 4.666 9.791 4.451 28 2HG1 VAL 4 HG11 VAL 4 5.367 11.383 4.163 29 3HG1 VAL 4 HG13 VAL 4 3.629 11.218 4.414 30 1HG2 VAL 4 HG21 VAL 4 5.260 11.424 0.758 31 2HG2 VAL 4 HG23 VAL 4 4.224 12.544 1.644 32 3HG2 VAL 4 HG22 VAL 4 5.801 12.101 2.294 33 H SER 5 HN SER 5 5.331 7.062 0.815 34 HA SER 5 HA SER 5 3.050 6.748 -0.746 35 1HB SER 5 HB2 SER 5 4.571 8.999 -1.652 36 2HB SER 5 HB1 SER 5 4.677 7.733 -2.874 37 HG SER 5 HG SER 5 2.820 8.905 -3.252 38 H VAL 6 HN VAL 6 3.259 4.658 -1.368 39 HA VAL 6 HA VAL 6 5.946 3.471 -1.578 40 HB VAL 6 HB VAL 6 3.247 2.158 -2.000 41 1HG1 VAL 6 HG11 VAL 6 6.069 1.250 -1.879 42 2HG1 VAL 6 HG13 VAL 6 4.904 0.262 -0.998 43 3HG1 VAL 6 HG12 VAL 6 4.694 0.543 -2.726 44 1HG2 VAL 6 HG22 VAL 6 4.513 3.179 0.407 45 2HG2 VAL 6 HG21 VAL 6 2.914 2.463 0.213 46 3HG2 VAL 6 HG23 VAL 6 4.313 1.428 0.498 47 H ASP 7 HN ASP 7 6.542 2.174 -3.495 48 HA ASP 7 HA ASP 7 5.823 3.585 -5.972 49 1HB ASP 7 HB2 ASP 7 8.174 2.676 -5.250 50 2HB ASP 7 HB1 ASP 7 7.567 1.133 -5.854 51 H CYS 8 HN CYS 8 4.492 2.759 -7.570 52 HA CYS 8 HA CYS 8 3.401 0.013 -7.098 53 1HB CYS 8 HB2 CYS 8 2.028 2.572 -7.895 54 2HB CYS 8 HB1 CYS 8 1.342 1.010 -8.348 55 H SER 9 HN SER 9 5.684 0.465 -8.694 56 HA SER 9 HA SER 9 4.759 0.536 -11.498 57 1HB SER 9 HB2 SER 9 6.976 1.552 -10.540 58 2HB SER 9 HB1 SER 9 7.575 -0.100 -10.654 59 HG SER 9 HG SER 9 7.951 1.105 -12.570 60 H GLU 10 HN GLU 10 4.419 -1.722 -9.326 61 HA GLU 10 HA GLU 10 4.871 -3.915 -11.275 62 1HB GLU 10 HB2 GLU 10 5.720 -4.120 -8.370 63 2HB GLU 10 HB1 GLU 10 5.922 -5.346 -9.622 64 1HG GLU 10 HG2 GLU 10 8.010 -4.413 -9.771 65 2HG GLU 10 HG1 GLU 10 7.167 -3.282 -10.832 66 H TYR 11 HN TYR 11 2.537 -2.429 -10.197 67 HA TYR 11 HA TYR 11 1.090 -4.736 -9.015 68 1HB TYR 11 HB2 TYR 11 0.970 -1.790 -8.330 69 2HB TYR 11 HB1 TYR 11 -0.301 -2.910 -7.851 70 HD1 TYR 11 HD1 TYR 11 0.222 -4.819 -6.301 71 HD2 TYR 11 HD2 TYR 11 3.137 -1.830 -7.299 72 HE1 TYR 11 HE1 TYR 11 1.640 -5.553 -4.386 73 HE2 TYR 11 HE2 TYR 11 4.547 -2.564 -5.402 74 HH TYR 11 HH TYR 11 4.223 -3.733 -3.218 75 HA PRO 12 HA PRO 12 -1.015 -4.526 -8.260 76 1HB PRO 12 HB2 PRO 12 -3.177 -6.113 -8.883 77 2HB PRO 12 HB1 PRO 12 -3.307 -4.386 -8.510 78 1HG PRO 12 HG2 PRO 12 -3.597 -5.748 -11.126 79 2HG PRO 12 HG1 PRO 12 -4.155 -4.140 -10.635 80 1HD PRO 12 HD2 PRO 12 -1.816 -4.785 -12.156 81 2HD PRO 12 HD1 PRO 12 -2.343 -3.193 -11.701 82 H LYS 13 HN LYS 13 -0.855 -6.738 -7.359 83 HA LYS 13 HA LYS 13 0.285 -8.692 -9.316 84 1HB LYS 13 HB2 LYS 13 1.264 -8.972 -6.565 85 2HB LYS 13 HB1 LYS 13 2.166 -8.930 -8.079 86 1HG LYS 13 HG2 LYS 13 1.619 -6.373 -8.042 87 2HG LYS 13 HG1 LYS 13 1.318 -6.641 -6.325 88 1HD LYS 13 HD2 LYS 13 3.882 -7.233 -7.827 89 2HD LYS 13 HD1 LYS 13 3.639 -5.989 -6.600 90 1HE LYS 13 HE2 LYS 13 3.083 -7.790 -4.954 91 2HE LYS 13 HE1 LYS 13 3.486 -8.988 -6.184 92 1HZ LYS 13 HZ3 LYS 13 5.654 -7.468 -6.273 93 2HZ LYS 13 HZ2 LYS 13 5.230 -7.249 -4.641 94 3HZ LYS 13 HZ1 LYS 13 5.510 -8.812 -5.247 95 HA PRO 14 HA PRO 14 -2.743 -11.409 -7.628 96 1HB PRO 14 HB2 PRO 14 -1.700 -13.759 -8.595 97 2HB PRO 14 HB1 PRO 14 -2.566 -12.584 -9.601 98 1HG PRO 14 HG2 PRO 14 0.363 -13.135 -9.452 99 2HG PRO 14 HG1 PRO 14 -0.594 -12.515 -10.808 100 1HD PRO 14 HD2 PRO 14 1.049 -10.976 -9.132 101 2HD PRO 14 HD1 PRO 14 -0.189 -10.340 -10.200 102 H ALA 15 HN ALA 15 0.050 -10.911 -6.188 103 HA ALA 15 HA ALA 15 -0.456 -12.874 -4.076 104 1HB ALA 15 HB1 ALA 15 1.008 -14.121 -5.647 105 2HB ALA 15 HB3 ALA 15 2.214 -12.841 -5.517 106 3HB ALA 15 HB2 ALA 15 1.809 -13.818 -4.106 107 H CYS 16 HN CYS 16 0.696 -12.328 -2.112 108 HA CYS 16 HA CYS 16 1.851 -9.569 -2.153 109 1HB CYS 16 HB2 CYS 16 -0.398 -10.569 -0.711 110 2HB CYS 16 HB1 CYS 16 0.886 -10.253 0.457 111 H THR 17 HN THR 17 3.794 -9.290 -1.075 112 HA THR 17 HA THR 17 5.463 -11.537 -0.578 113 HB THR 17 HB THR 17 7.035 -9.949 0.378 114 HG1 THR 17 HG1 THR 17 5.819 -8.751 1.731 115 1HG2 THR 17 HG23 THR 17 6.071 -9.814 -2.144 116 2HG2 THR 17 HG22 THR 17 5.708 -8.177 -1.599 117 3HG2 THR 17 HG21 THR 17 7.367 -8.773 -1.555 118 H LEU 18 HN LEU 18 6.550 -10.698 2.048 119 HA LEU 18 HA LEU 18 4.314 -11.641 3.790 120 1HB LEU 18 HB2 LEU 18 7.229 -12.483 3.880 121 2HB LEU 18 HB1 LEU 18 6.023 -12.922 5.091 122 HG LEU 18 HG LEU 18 5.046 -13.481 2.417 123 1HD1 LEU 18 HD12 LEU 18 7.450 -13.758 1.906 124 2HD1 LEU 18 HD11 LEU 18 7.611 -14.860 3.272 125 3HD1 LEU 18 HD13 LEU 18 6.613 -15.311 1.890 126 1HD2 LEU 18 HD23 LEU 18 4.710 -14.426 4.981 127 2HD2 LEU 18 HD22 LEU 18 4.132 -15.242 3.529 128 3HD2 LEU 18 HD21 LEU 18 5.676 -15.705 4.246 129 H GLU 19 HN GLU 19 7.188 -9.622 3.469 130 HA GLU 19 HA GLU 19 7.663 -8.749 6.056 131 1HB GLU 19 HB2 GLU 19 7.490 -7.140 3.494 132 2HB GLU 19 HB1 GLU 19 8.034 -6.437 5.017 133 1HG GLU 19 HG2 GLU 19 10.088 -7.291 4.682 134 2HG GLU 19 HG1 GLU 19 9.404 -8.915 4.656 135 H TYR 20 HN TYR 20 6.519 -7.560 7.589 136 HA TYR 20 HA TYR 20 3.709 -6.960 6.869 137 1HB TYR 20 HB2 TYR 20 4.214 -8.348 8.897 138 2HB TYR 20 HB1 TYR 20 4.985 -6.934 9.614 139 HD1 TYR 20 HD2 TYR 20 1.943 -6.984 7.448 140 HD2 TYR 20 HD1 TYR 20 3.509 -6.430 11.412 141 HE1 TYR 20 HE2 TYR 20 -0.263 -6.151 8.200 142 HE2 TYR 20 HE1 TYR 20 1.296 -5.600 12.166 143 HH TYR 20 HH TYR 20 -1.326 -6.097 11.053 144 H ARG 21 HN ARG 21 3.994 -4.998 5.752 145 HA ARG 21 HA ARG 21 4.831 -2.701 7.478 146 1HB ARG 21 HB2 ARG 21 4.828 -2.617 4.460 147 2HB ARG 21 HB1 ARG 21 5.711 -1.587 5.589 148 1HG ARG 21 HG2 ARG 21 6.558 -4.206 6.161 149 2HG ARG 21 HG1 ARG 21 6.524 -4.104 4.401 150 1HD ARG 21 HD2 ARG 21 8.141 -2.450 4.327 151 2HD ARG 21 HD1 ARG 21 7.714 -1.816 5.917 152 HE ARG 21 HE ARG 21 8.777 -4.447 6.234 153 1HH1 ARG 21 HH11 ARG 21 9.536 -1.689 7.499 154 2HH1 ARG 21 HH12 ARG 21 11.222 -1.640 7.100 155 1HH2 ARG 21 HH21 ARG 21 11.018 -4.210 4.779 156 2HH2 ARG 21 HH22 ARG 21 12.061 -3.069 5.560 157 HA PRO 22 HA PRO 22 0.339 -2.440 6.733 158 1HB PRO 22 HB2 PRO 22 -0.120 -1.062 9.092 159 2HB PRO 22 HB1 PRO 22 -0.106 -2.837 8.950 160 1HG PRO 22 HG2 PRO 22 2.003 -1.007 10.037 161 2HG PRO 22 HG1 PRO 22 1.608 -2.669 10.510 162 1HD PRO 22 HD2 PRO 22 3.776 -1.979 8.906 163 2HD PRO 22 HD1 PRO 22 3.017 -3.586 8.924 164 H LEU 23 HN LEU 23 -0.023 -0.869 5.161 165 HA LEU 23 HA LEU 23 0.876 1.896 5.875 166 1HB LEU 23 HB2 LEU 23 -0.103 1.127 3.148 167 2HB LEU 23 HB1 LEU 23 1.073 2.359 3.603 168 HG LEU 23 HG LEU 23 1.724 -0.503 4.185 169 1HD1 LEU 23 HD11 LEU 23 1.314 0.689 1.529 170 2HD1 LEU 23 HD13 LEU 23 2.862 -0.125 1.750 171 3HD1 LEU 23 HD12 LEU 23 1.354 -1.004 2.016 172 1HD2 LEU 23 HD22 LEU 23 3.013 1.969 4.393 173 2HD2 LEU 23 HD21 LEU 23 3.760 0.378 4.547 174 3HD2 LEU 23 HD23 LEU 23 3.742 1.196 2.985 175 H CYS 24 HN CYS 24 -0.746 3.212 6.598 176 HA CYS 24 HA CYS 24 -3.521 2.351 6.215 177 1HB CYS 24 HB2 CYS 24 -2.736 3.617 8.291 178 2HB CYS 24 HB1 CYS 24 -2.599 5.020 7.289 179 H GLY 25 HN GLY 25 -4.860 3.082 4.544 180 1HA GLY 25 HA2 GLY 25 -3.645 4.416 2.359 181 2HA GLY 25 HA1 GLY 25 -5.308 4.158 2.505 182 H SER 26 HN SER 26 -5.346 6.493 1.556 183 HA SER 26 HA SER 26 -4.770 8.506 3.667 184 1HB SER 26 HB2 SER 26 -4.361 8.818 1.117 185 2HB SER 26 HB1 SER 26 -6.100 9.079 1.013 186 HG SER 26 HG SER 26 -5.683 11.026 1.663 187 H ASP 27 HN ASP 27 -7.170 6.353 3.174 188 HA ASP 27 HA ASP 27 -9.346 8.255 3.928 189 1HB ASP 27 HB2 ASP 27 -10.917 6.636 3.129 190 2HB ASP 27 HB1 ASP 27 -9.647 6.723 1.908 191 H ASN 28 HN ASN 28 -7.120 6.376 5.379 192 HA ASN 28 HA ASN 28 -6.981 5.858 7.678 193 1HB ASN 28 HB2 ASN 28 -9.076 7.327 7.951 194 2HB ASN 28 HB1 ASN 28 -9.996 5.829 7.827 195 1HD2 ASN 28 HD22 ASN 28 -8.186 6.744 11.304 196 2HD2 ASN 28 HD21 ASN 28 -8.261 7.831 10.002 197 H LYS 29 HN LYS 29 -7.365 4.032 5.332 198 HA LYS 29 HA LYS 29 -8.576 1.677 6.707 199 1HB LYS 29 HB2 LYS 29 -9.070 2.336 4.229 200 2HB LYS 29 HB1 LYS 29 -7.466 1.681 3.900 201 1HG LYS 29 HG2 LYS 29 -8.137 -0.468 4.235 202 2HG LYS 29 HG1 LYS 29 -9.167 -0.032 5.600 203 1HD LYS 29 HD2 LYS 29 -10.009 0.871 2.880 204 2HD LYS 29 HD1 LYS 29 -10.213 -0.834 3.281 205 1HE LYS 29 HE2 LYS 29 -12.086 -0.298 4.405 206 2HE LYS 29 HE1 LYS 29 -11.095 0.616 5.542 207 1HZ LYS 29 HZ1 LYS 29 -12.071 1.716 2.967 208 2HZ LYS 29 HZ3 LYS 29 -12.888 1.919 4.440 209 3HZ LYS 29 HZ2 LYS 29 -11.330 2.565 4.238 210 H THR 30 HN THR 30 -7.184 -0.378 6.642 211 HA THR 30 HA THR 30 -4.286 0.390 6.692 212 HB THR 30 HB THR 30 -5.767 -1.508 8.535 213 HG1 THR 30 HG1 THR 30 -5.927 0.500 9.323 214 1HG2 THR 30 HG23 THR 30 -3.478 -2.311 7.745 215 2HG2 THR 30 HG22 THR 30 -2.804 -0.887 8.535 216 3HG2 THR 30 HG21 THR 30 -3.650 -2.106 9.489 217 H TYR 31 HN TYR 31 -3.016 -0.815 5.378 218 HA TYR 31 HA TYR 31 -4.173 -3.326 4.254 219 1HB TYR 31 HB2 TYR 31 -2.271 -1.264 3.171 220 2HB TYR 31 HB1 TYR 31 -2.233 -2.911 2.534 221 HD1 TYR 31 HD1 TYR 31 -4.394 0.057 3.082 222 HD2 TYR 31 HD2 TYR 31 -4.004 -3.760 1.150 223 HE1 TYR 31 HE1 TYR 31 -6.437 0.521 1.755 224 HE2 TYR 31 HE2 TYR 31 -6.046 -3.294 -0.181 225 HH TYR 31 HH TYR 31 -8.003 -1.919 -0.115 226 H GLY 32 HN GLY 32 -3.260 -5.193 4.876 227 1HA GLY 32 HA2 GLY 32 -1.612 -5.643 6.953 228 2HA GLY 32 HA1 GLY 32 -1.554 -6.701 5.553 229 H ASN 33 HN ASN 33 -0.232 -5.464 3.645 230 HA ASN 33 HA ASN 33 2.140 -4.180 4.876 231 1HB ASN 33 HB2 ASN 33 3.673 -5.665 3.623 232 2HB ASN 33 HB1 ASN 33 2.699 -6.545 4.772 233 1HD2 ASN 33 HD22 ASN 33 2.396 -8.588 1.774 234 2HD2 ASN 33 HD21 ASN 33 3.494 -8.289 3.030 235 H LYS 34 HN LYS 34 3.730 -4.167 2.621 236 HA LYS 34 HA LYS 34 2.741 -1.909 1.259 237 1HB LYS 34 HB2 LYS 34 4.653 -2.676 -0.393 238 2HB LYS 34 HB1 LYS 34 5.035 -2.004 1.175 239 1HG LYS 34 HG2 LYS 34 5.683 -4.044 2.039 240 2HG LYS 34 HG1 LYS 34 4.603 -4.960 0.989 241 1HD LYS 34 HD2 LYS 34 7.143 -3.551 0.111 242 2HD LYS 34 HD1 LYS 34 6.961 -5.289 0.338 243 1HE LYS 34 HE2 LYS 34 6.043 -5.526 -1.703 244 2HE LYS 34 HE1 LYS 34 4.861 -4.259 -1.375 245 1HZ LYS 34 HZ3 LYS 34 7.478 -3.196 -1.755 246 2HZ LYS 34 HZ2 LYS 34 6.980 -4.103 -3.103 247 3HZ LYS 34 HZ1 LYS 34 6.033 -2.805 -2.550 248 H CYS 35 HN CYS 35 3.457 -5.022 -0.405 249 HA CYS 35 HA CYS 35 2.152 -4.561 -2.739 250 1HB CYS 35 HB2 CYS 35 1.685 -7.010 -2.789 251 2HB CYS 35 HB1 CYS 35 3.333 -6.629 -2.314 252 H ASN 36 HN ASN 36 0.567 -5.594 0.293 253 HA ASN 36 HA ASN 36 -2.057 -5.831 -0.762 254 1HB ASN 36 HB2 ASN 36 -0.833 -5.522 1.889 255 2HB ASN 36 HB1 ASN 36 -2.466 -4.868 1.778 256 1HD2 ASN 36 HD22 ASN 36 -1.911 -8.862 1.815 257 2HD2 ASN 36 HD21 ASN 36 -0.636 -7.762 2.015 258 H PHE 37 HN PHE 37 -0.407 -3.010 0.675 259 HA PHE 37 HA PHE 37 -2.576 -1.179 0.484 260 1HB PHE 37 HB2 PHE 37 -0.461 -0.773 1.721 261 2HB PHE 37 HB1 PHE 37 0.357 -0.513 0.307 262 HD1 PHE 37 HD1 PHE 37 -3.003 0.593 1.392 263 HD2 PHE 37 HD2 PHE 37 0.872 1.605 -0.061 264 HE1 PHE 37 HE1 PHE 37 -3.739 2.961 1.150 265 HE2 PHE 37 HE2 PHE 37 0.177 3.976 -0.325 266 HZ PHE 37 HZ PHE 37 -2.132 4.675 0.292 267 H CYS 38 HN CYS 38 0.123 -1.683 -1.713 268 HA CYS 38 HA CYS 38 -0.750 0.298 -3.595 269 1HB CYS 38 HB2 CYS 38 1.567 -0.426 -3.662 270 2HB CYS 38 HB1 CYS 38 1.085 -2.080 -4.047 271 H ASN 39 HN ASN 39 -1.594 -3.088 -3.169 272 HA ASN 39 HA ASN 39 -2.724 -3.531 -5.772 273 1HB ASN 39 HB2 ASN 39 -3.497 -4.678 -3.062 274 2HB ASN 39 HB1 ASN 39 -4.114 -5.271 -4.605 275 1HD2 ASN 39 HD22 ASN 39 -1.312 -7.507 -4.154 276 2HD2 ASN 39 HD21 ASN 39 -2.958 -7.342 -3.777 277 H ALA 40 HN ALA 40 -3.639 -1.571 -3.125 278 HA ALA 40 HA ALA 40 -6.458 -1.364 -3.959 279 1HB ALA 40 HB2 ALA 40 -4.805 -0.068 -1.775 280 2HB ALA 40 HB1 ALA 40 -6.474 0.401 -2.104 281 3HB ALA 40 HB3 ALA 40 -6.104 -1.244 -1.590 282 H VAL 41 HN VAL 41 -3.520 0.625 -3.815 283 HA VAL 41 HA VAL 41 -4.559 2.996 -4.982 284 HB VAL 41 HB VAL 41 -1.800 1.786 -5.352 285 1HG1 VAL 41 HG12 VAL 41 -2.918 3.987 -6.580 286 2HG1 VAL 41 HG11 VAL 41 -2.101 4.699 -5.188 287 3HG1 VAL 41 HG13 VAL 41 -1.190 3.723 -6.342 288 1HG2 VAL 41 HG21 VAL 41 -2.764 2.145 -2.948 289 2HG2 VAL 41 HG23 VAL 41 -1.156 2.769 -3.319 290 3HG2 VAL 41 HG22 VAL 41 -2.542 3.860 -3.296 291 H VAL 42 HN VAL 42 -3.565 -0.049 -6.367 292 HA VAL 42 HA VAL 42 -3.647 0.907 -9.129 293 HB VAL 42 HB VAL 42 -3.263 -1.492 -9.681 294 1HG1 VAL 42 HG13 VAL 42 -1.429 0.158 -8.782 295 2HG1 VAL 42 HG12 VAL 42 -1.457 -0.887 -7.362 296 3HG1 VAL 42 HG11 VAL 42 -1.052 -1.557 -8.942 297 1HG2 VAL 42 HG21 VAL 42 -3.956 -1.762 -6.800 298 2HG2 VAL 42 HG23 VAL 42 -4.368 -2.810 -8.153 299 3HG2 VAL 42 HG22 VAL 42 -2.747 -2.854 -7.464 300 H GLU 43 HN GLU 43 -5.717 -1.025 -6.966 301 HA GLU 43 HA GLU 43 -7.721 -1.306 -9.112 302 1HB GLU 43 HB2 GLU 43 -7.002 -3.023 -7.177 303 2HB GLU 43 HB1 GLU 43 -8.286 -2.187 -6.328 304 1HG GLU 43 HG2 GLU 43 -9.629 -3.678 -7.388 305 2HG GLU 43 HG1 GLU 43 -9.458 -2.564 -8.746 306 H SER 44 HN SER 44 -6.976 1.310 -7.652 307 HA SER 44 HA SER 44 -9.810 2.052 -7.070 308 1HB SER 44 HB2 SER 44 -9.137 3.340 -5.118 309 2HB SER 44 HB1 SER 44 -8.594 1.676 -4.921 310 HG SER 44 HG SER 44 -6.810 2.814 -4.491 311 H ASN 45 HN ASN 45 -7.404 2.554 -9.120 312 HA ASN 45 HA ASN 45 -6.932 4.307 -10.605 313 1HB ASN 45 HB2 ASN 45 -9.504 5.104 -9.377 314 2HB ASN 45 HB1 ASN 45 -8.533 6.436 -9.991 315 1HD2 ASN 45 HD22 ASN 45 -10.653 4.905 -12.750 316 2HD2 ASN 45 HD21 ASN 45 -11.045 5.428 -11.184 317 H GLY 46 HN GLY 46 -6.271 4.254 -7.450 318 1HA GLY 46 HA2 GLY 46 -4.480 5.384 -6.369 319 2HA GLY 46 HA1 GLY 46 -4.503 6.602 -7.642 320 H THR 47 HN THR 47 -7.614 5.956 -6.460 321 HA THR 47 HA THR 47 -7.754 8.591 -5.191 322 HB THR 47 HB THR 47 -10.122 8.138 -4.960 323 HG1 THR 47 HG1 THR 47 -10.930 6.135 -5.075 324 1HG2 THR 47 HG23 THR 47 -8.787 7.297 -7.505 325 2HG2 THR 47 HG22 THR 47 -10.537 7.131 -7.366 326 3HG2 THR 47 HG21 THR 47 -9.783 8.715 -7.181 327 H LEU 48 HN LEU 48 -6.744 5.587 -4.192 328 HA LEU 48 HA LEU 48 -7.824 5.607 -1.488 329 1HB LEU 48 HB2 LEU 48 -7.318 3.428 -2.019 330 2HB LEU 48 HB1 LEU 48 -6.068 3.903 -3.161 331 HG LEU 48 HG LEU 48 -4.533 4.377 -1.285 332 1HD1 LEU 48 HD12 LEU 48 -7.030 3.913 0.228 333 2HD1 LEU 48 HD11 LEU 48 -5.578 3.198 0.926 334 3HD1 LEU 48 HD13 LEU 48 -5.648 4.932 0.620 335 1HD2 LEU 48 HD22 LEU 48 -5.266 1.917 -2.264 336 2HD2 LEU 48 HD21 LEU 48 -3.905 2.189 -1.176 337 3HD2 LEU 48 HD23 LEU 48 -5.464 1.680 -0.528 338 H THR 49 HN THR 49 -4.622 6.045 -2.873 339 HA THR 49 HA THR 49 -2.740 7.200 -2.193 340 HB THR 49 HB THR 49 -3.673 9.190 -0.532 341 HG1 THR 49 HG1 THR 49 -5.631 8.739 -2.509 342 1HG2 THR 49 HG21 THR 49 -2.700 8.868 -3.185 343 2HG2 THR 49 HG23 THR 49 -4.049 10.003 -3.236 344 3HG2 THR 49 HG22 THR 49 -2.668 10.321 -2.185 345 H LEU 50 HN LEU 50 -1.631 8.004 -0.031 346 HA LEU 50 HA LEU 50 -2.397 6.073 2.057 347 1HB LEU 50 HB2 LEU 50 -0.380 5.308 1.156 348 2HB LEU 50 HB1 LEU 50 0.214 6.936 0.854 349 HG LEU 50 HG LEU 50 0.214 7.142 3.461 350 1HD1 LEU 50 HD11 LEU 50 -0.781 4.538 3.093 351 2HD1 LEU 50 HD13 LEU 50 0.877 4.337 3.654 352 3HD1 LEU 50 HD12 LEU 50 -0.272 5.269 4.613 353 1HD2 LEU 50 HD23 LEU 50 2.185 7.095 1.942 354 2HD2 LEU 50 HD22 LEU 50 2.492 6.279 3.476 355 3HD2 LEU 50 HD21 LEU 50 2.168 5.334 2.022 356 H SER 51 HN SER 51 -1.734 6.736 4.263 357 HA SER 51 HA SER 51 -2.098 9.624 4.713 358 1HB SER 51 HB2 SER 51 -2.977 8.830 6.808 359 2HB SER 51 HB1 SER 51 -3.776 7.941 5.607 360 HG SER 51 HG SER 51 -2.774 6.868 7.525 361 H HIS 52 HN HIS 52 -0.504 6.700 5.731 362 HA HIS 52 HA HIS 52 2.082 7.923 6.229 363 1HB HIS 52 HB2 HIS 52 2.114 7.609 8.668 364 2HB HIS 52 HB1 HIS 52 0.784 8.692 8.239 365 HD1 HIS 52 HD1 HIS 52 0.605 6.968 10.840 366 HD2 HIS 52 HD2 HIS 52 -0.957 5.819 7.151 367 HE1 HIS 52 HE1 HIS 52 -1.194 5.235 11.302 368 H PHE 53 HN PHE 53 3.669 6.239 6.784 369 HA PHE 53 HA PHE 53 2.798 3.571 5.947 370 1HB PHE 53 HB2 PHE 53 5.462 4.700 6.810 371 2HB PHE 53 HB1 PHE 53 5.211 2.985 6.479 372 HD1 PHE 53 HD2 PHE 53 4.296 6.268 4.924 373 HD2 PHE 53 HD1 PHE 53 5.751 2.272 4.326 374 HE1 PHE 53 HE2 PHE 53 4.516 6.713 2.504 375 HE2 PHE 53 HE1 PHE 53 5.977 2.719 1.896 376 HZ PHE 53 HZ PHE 53 5.360 4.941 0.982 377 H GLY 54 HN GLY 54 1.637 2.514 7.450 378 1HA GLY 54 HA2 GLY 54 2.525 1.146 9.595 379 2HA GLY 54 HA1 GLY 54 2.221 2.712 10.294 380 H LYS 55 HN LYS 55 0.646 1.076 11.418 381 HA LYS 55 HA LYS 55 -1.827 0.601 9.926 382 1HB LYS 55 HB2 LYS 55 -2.345 0.371 12.717 383 2HB LYS 55 HB1 LYS 55 -2.168 -0.925 11.542 384 1HG LYS 55 HG2 LYS 55 0.337 -0.763 11.888 385 2HG LYS 55 HG1 LYS 55 0.004 0.324 13.236 386 1HD LYS 55 HD2 LYS 55 0.228 -1.901 14.144 387 2HD LYS 55 HD1 LYS 55 -1.482 -1.471 14.207 388 1HE LYS 55 HE2 LYS 55 -1.160 -2.604 11.676 389 2HE LYS 55 HE1 LYS 55 -0.175 -3.618 12.732 390 1HZ LYS 55 HZ2 LYS 55 -2.218 -3.527 14.267 391 2HZ LYS 55 HZ1 LYS 55 -3.064 -3.061 12.869 392 3HZ LYS 55 HZ3 LYS 55 -2.260 -4.554 12.913 393 H CYS 56 HN CYS 56 -3.663 1.856 10.002 394 HA CYS 56 HA CYS 56 -3.576 4.590 10.397 395 1HB CYS 56 HB2 CYS 56 -6.025 2.981 11.148 396 2HB CYS 56 HB1 CYS 56 -5.963 4.605 10.464 No H/Q in entry = 396 Start of MODEL 29 Raw file had 401 H/Q atoms Start of MODEL 29 1 1H LEU 1 HT3 LEU 1 2.454 16.731 6.409 2 2H LEU 1 HT2 LEU 1 1.595 15.447 5.702 3 3H LEU 1 HT1 LEU 1 2.257 15.276 7.257 4 HA LEU 1 HA LEU 1 4.481 15.375 6.394 5 1HB LEU 1 HB2 LEU 1 2.563 13.336 5.828 6 2HB LEU 1 HB1 LEU 1 3.652 13.454 4.445 7 HG LEU 1 HG LEU 1 4.592 11.889 6.056 8 1HD1 LEU 1 HD13 LEU 1 5.988 13.796 4.867 9 2HD1 LEU 1 HD12 LEU 1 6.211 14.369 6.519 10 3HD1 LEU 1 HD11 LEU 1 6.750 12.752 6.067 11 1HD2 LEU 1 HD22 LEU 1 3.326 13.128 7.989 12 2HD2 LEU 1 HD21 LEU 1 4.875 12.358 8.337 13 3HD2 LEU 1 HD23 LEU 1 4.794 14.103 8.087 14 H ALA 2 HN ALA 2 5.751 16.400 4.930 15 HA ALA 2 HA ALA 2 4.866 18.075 2.901 16 1HB ALA 2 HB3 ALA 2 7.283 17.588 3.853 17 2HB ALA 2 HB2 ALA 2 7.396 16.529 2.449 18 3HB ALA 2 HB1 ALA 2 7.087 18.252 2.232 19 H ALA 3 HN ALA 3 5.550 14.598 2.674 20 HA ALA 3 HA ALA 3 3.912 14.495 0.219 21 1HB ALA 3 HB1 ALA 3 6.841 14.268 0.244 22 2HB ALA 3 HB3 ALA 3 6.039 12.898 -0.524 23 3HB ALA 3 HB2 ALA 3 5.747 14.534 -1.112 24 H VAL 4 HN VAL 4 2.555 12.805 0.537 25 HA VAL 4 HA VAL 4 3.626 10.404 1.957 26 HB VAL 4 HB VAL 4 0.953 10.332 2.562 27 1HG1 VAL 4 HG12 VAL 4 3.413 10.566 3.893 28 2HG1 VAL 4 HG11 VAL 4 2.407 11.849 4.563 29 3HG1 VAL 4 HG13 VAL 4 1.853 10.177 4.619 30 1HG2 VAL 4 HG22 VAL 4 0.733 12.663 1.606 31 2HG2 VAL 4 HG21 VAL 4 0.255 12.530 3.298 32 3HG2 VAL 4 HG23 VAL 4 1.821 13.224 2.875 33 H SER 5 HN SER 5 3.859 9.123 0.118 34 HA SER 5 HA SER 5 1.493 7.901 -0.965 35 1HB SER 5 HB2 SER 5 1.917 10.305 -2.152 36 2HB SER 5 HB1 SER 5 2.909 9.275 -3.180 37 HG SER 5 HG SER 5 0.144 9.090 -2.594 38 H VAL 6 HN VAL 6 2.038 5.971 -2.000 39 HA VAL 6 HA VAL 6 4.965 5.418 -2.174 40 HB VAL 6 HB VAL 6 3.257 4.059 -0.684 41 1HG1 VAL 6 HG13 VAL 6 2.044 3.636 -3.099 42 2HG1 VAL 6 HG12 VAL 6 3.059 2.200 -2.972 43 3HG1 VAL 6 HG11 VAL 6 1.882 2.562 -1.709 44 1HG2 VAL 6 HG22 VAL 6 5.661 3.333 -2.198 45 2HG2 VAL 6 HG21 VAL 6 5.275 3.048 -0.501 46 3HG2 VAL 6 HG23 VAL 6 4.688 1.935 -1.736 47 H ASP 7 HN ASP 7 4.772 3.101 -3.823 48 HA ASP 7 HA ASP 7 3.688 4.227 -6.371 49 1HB ASP 7 HB2 ASP 7 6.206 4.432 -6.169 50 2HB ASP 7 HB1 ASP 7 6.275 2.669 -6.137 51 H CYS 8 HN CYS 8 2.766 2.679 -7.781 52 HA CYS 8 HA CYS 8 2.937 -0.180 -7.064 53 1HB CYS 8 HB2 CYS 8 0.235 1.176 -7.218 54 2HB CYS 8 HB1 CYS 8 0.581 -0.477 -6.715 55 H SER 9 HN SER 9 3.999 0.670 -9.337 56 HA SER 9 HA SER 9 1.974 0.685 -11.490 57 1HB SER 9 HB2 SER 9 4.661 1.632 -11.191 58 2HB SER 9 HB1 SER 9 4.619 0.495 -12.536 59 HG SER 9 HG SER 9 3.706 3.003 -12.422 60 H GLU 10 HN GLU 10 2.728 -1.747 -9.724 61 HA GLU 10 HA GLU 10 2.922 -3.646 -12.008 62 1HB GLU 10 HB2 GLU 10 4.533 -3.988 -9.463 63 2HB GLU 10 HB1 GLU 10 4.620 -4.970 -10.928 64 1HG GLU 10 HG2 GLU 10 6.381 -3.601 -11.419 65 2HG GLU 10 HG1 GLU 10 5.109 -2.512 -11.971 66 H TYR 11 HN TYR 11 0.825 -2.684 -10.066 67 HA TYR 11 HA TYR 11 0.175 -5.258 -8.743 68 1HB TYR 11 HB2 TYR 11 -0.585 -2.385 -8.152 69 2HB TYR 11 HB1 TYR 11 -1.283 -3.754 -7.299 70 HD1 TYR 11 HD1 TYR 11 0.176 -5.237 -5.893 71 HD2 TYR 11 HD2 TYR 11 1.665 -1.664 -7.752 72 HE1 TYR 11 HE1 TYR 11 2.175 -5.288 -4.411 73 HE2 TYR 11 HE2 TYR 11 3.655 -1.721 -6.280 74 HH TYR 11 HH TYR 11 4.739 -4.221 -4.757 75 HA PRO 12 HA PRO 12 -1.869 -5.424 -7.517 76 1HB PRO 12 HB2 PRO 12 -3.526 -7.601 -7.711 77 2HB PRO 12 HB1 PRO 12 -4.116 -5.951 -7.436 78 1HG PRO 12 HG2 PRO 12 -4.175 -7.573 -9.952 79 2HG PRO 12 HG1 PRO 12 -5.298 -6.318 -9.400 80 1HD PRO 12 HD2 PRO 12 -3.261 -5.936 -11.298 81 2HD PRO 12 HD1 PRO 12 -4.120 -4.676 -10.457 82 H LYS 13 HN LYS 13 -1.727 -7.984 -6.759 83 HA LYS 13 HA LYS 13 0.053 -9.464 -8.620 84 1HB LYS 13 HB2 LYS 13 0.908 -8.017 -6.252 85 2HB LYS 13 HB1 LYS 13 1.224 -9.742 -6.075 86 1HG LYS 13 HG2 LYS 13 2.205 -9.600 -8.469 87 2HG LYS 13 HG1 LYS 13 2.238 -7.857 -8.197 88 1HD LYS 13 HD2 LYS 13 3.902 -7.992 -6.629 89 2HD LYS 13 HD1 LYS 13 3.341 -9.548 -6.017 90 1HE LYS 13 HE2 LYS 13 5.031 -10.493 -7.172 91 2HE LYS 13 HE1 LYS 13 4.141 -10.088 -8.639 92 1HZ LYS 13 HZ2 LYS 13 5.543 -7.837 -7.592 93 2HZ LYS 13 HZ1 LYS 13 6.599 -9.129 -7.915 94 3HZ LYS 13 HZ3 LYS 13 5.605 -8.521 -9.148 95 HA PRO 14 HA PRO 14 -2.357 -12.749 -6.863 96 1HB PRO 14 HB2 PRO 14 -0.970 -14.822 -8.007 97 2HB PRO 14 HB1 PRO 14 -2.122 -13.806 -8.892 98 1HG PRO 14 HG2 PRO 14 0.859 -13.799 -8.998 99 2HG PRO 14 HG1 PRO 14 -0.309 -13.312 -10.239 100 1HD PRO 14 HD2 PRO 14 1.169 -11.565 -8.598 101 2HD PRO 14 HD1 PRO 14 -0.237 -11.126 -9.553 102 H ALA 15 HN ALA 15 0.398 -11.771 -5.632 103 HA ALA 15 HA ALA 15 0.415 -13.545 -3.388 104 1HB ALA 15 HB2 ALA 15 1.617 -14.758 -5.510 105 2HB ALA 15 HB1 ALA 15 2.993 -13.908 -4.806 106 3HB ALA 15 HB3 ALA 15 2.075 -15.056 -3.832 107 H CYS 16 HN CYS 16 1.823 -12.702 -1.731 108 HA CYS 16 HA CYS 16 3.720 -10.577 -2.495 109 1HB CYS 16 HB2 CYS 16 1.478 -9.926 -0.575 110 2HB CYS 16 HB1 CYS 16 2.706 -8.836 -1.207 111 H THR 17 HN THR 17 5.477 -10.995 -1.267 112 HA THR 17 HA THR 17 5.176 -12.287 1.373 113 HB THR 17 HB THR 17 7.740 -11.880 1.410 114 HG1 THR 17 HG1 THR 17 7.726 -11.880 -1.328 115 1HG2 THR 17 HG23 THR 17 6.369 -13.714 -0.577 116 2HG2 THR 17 HG22 THR 17 8.084 -13.830 -0.182 117 3HG2 THR 17 HG21 THR 17 6.870 -14.098 1.070 118 H LEU 18 HN LEU 18 7.674 -10.025 1.359 119 HA LEU 18 HA LEU 18 7.891 -7.992 2.456 120 1HB LEU 18 HB2 LEU 18 5.148 -7.840 1.255 121 2HB LEU 18 HB1 LEU 18 5.804 -6.506 2.207 122 HG LEU 18 HG LEU 18 7.805 -7.400 0.356 123 1HD1 LEU 18 HD12 LEU 18 5.829 -8.262 -0.920 124 2HD1 LEU 18 HD11 LEU 18 5.169 -6.628 -0.931 125 3HD1 LEU 18 HD13 LEU 18 6.684 -6.972 -1.764 126 1HD2 LEU 18 HD21 LEU 18 6.144 -4.885 0.664 127 2HD2 LEU 18 HD23 LEU 18 7.779 -5.169 1.261 128 3HD2 LEU 18 HD22 LEU 18 7.486 -5.024 -0.473 129 H GLU 19 HN GLU 19 8.149 -8.840 4.437 130 HA GLU 19 HA GLU 19 6.488 -10.034 6.251 131 1HB GLU 19 HB2 GLU 19 7.689 -8.477 8.020 132 2HB GLU 19 HB1 GLU 19 8.610 -9.673 7.107 133 1HG GLU 19 HG2 GLU 19 8.322 -7.114 5.696 134 2HG GLU 19 HG1 GLU 19 9.191 -6.972 7.226 135 H TYR 20 HN TYR 20 5.772 -8.639 8.455 136 HA TYR 20 HA TYR 20 3.412 -7.251 7.496 137 1HB TYR 20 HB2 TYR 20 3.595 -8.729 9.594 138 2HB TYR 20 HB1 TYR 20 4.297 -7.309 10.373 139 HD1 TYR 20 HD2 TYR 20 1.595 -7.538 7.783 140 HD2 TYR 20 HD1 TYR 20 2.632 -6.490 11.819 141 HE1 TYR 20 HE2 TYR 20 -0.670 -6.576 8.108 142 HE2 TYR 20 HE1 TYR 20 0.367 -5.535 12.151 143 HH TYR 20 HH TYR 20 -1.526 -4.532 10.102 144 H ARG 21 HN ARG 21 3.876 -5.361 6.550 145 HA ARG 21 HA ARG 21 4.794 -3.147 8.304 146 1HB ARG 21 HB2 ARG 21 5.816 -3.711 5.494 147 2HB ARG 21 HB1 ARG 21 6.077 -2.196 6.360 148 1HG ARG 21 HG2 ARG 21 6.817 -4.297 8.125 149 2HG ARG 21 HG1 ARG 21 7.564 -4.645 6.565 150 1HD ARG 21 HD2 ARG 21 7.705 -1.817 7.434 151 2HD ARG 21 HD1 ARG 21 8.641 -2.952 8.404 152 HE ARG 21 HE ARG 21 9.210 -3.549 5.708 153 1HH1 ARG 21 HH11 ARG 21 8.989 -0.535 5.503 154 2HH1 ARG 21 HH12 ARG 21 10.620 -0.047 5.823 155 1HH2 ARG 21 HH21 ARG 21 11.551 -3.101 7.175 156 2HH2 ARG 21 HH22 ARG 21 12.070 -1.499 6.766 157 HA PRO 22 HA PRO 22 0.749 -2.619 6.177 158 1HB PRO 22 HB2 PRO 22 -0.379 -1.311 8.330 159 2HB PRO 22 HB1 PRO 22 -0.390 -3.073 8.096 160 1HG PRO 22 HG2 PRO 22 1.315 -1.411 9.910 161 2HG PRO 22 HG1 PRO 22 0.730 -3.070 10.128 162 1HD PRO 22 HD2 PRO 22 3.322 -2.411 9.353 163 2HD PRO 22 HD1 PRO 22 2.549 -3.981 9.044 164 H LEU 23 HN LEU 23 -0.084 -0.903 5.105 165 HA LEU 23 HA LEU 23 1.083 1.784 5.708 166 1HB LEU 23 HB2 LEU 23 0.366 0.591 3.011 167 2HB LEU 23 HB1 LEU 23 0.921 2.246 3.273 168 HG LEU 23 HG LEU 23 2.724 0.458 4.605 169 1HD1 LEU 23 HD11 LEU 23 1.581 -0.706 2.286 170 2HD1 LEU 23 HD13 LEU 23 3.203 -0.175 1.842 171 3HD1 LEU 23 HD12 LEU 23 2.976 -1.277 3.201 172 1HD2 LEU 23 HD23 LEU 23 2.758 2.540 2.477 173 2HD2 LEU 23 HD22 LEU 23 3.695 2.442 3.967 174 3HD2 LEU 23 HD21 LEU 23 4.155 1.469 2.570 175 H CYS 24 HN CYS 24 -0.474 3.196 6.316 176 HA CYS 24 HA CYS 24 -3.299 2.471 6.092 177 1HB CYS 24 HB2 CYS 24 -2.791 3.589 8.106 178 2HB CYS 24 HB1 CYS 24 -1.752 4.742 7.312 179 H GLY 25 HN GLY 25 -4.777 3.338 4.670 180 1HA GLY 25 HA2 GLY 25 -3.876 4.638 2.244 181 2HA GLY 25 HA1 GLY 25 -5.479 4.346 2.705 182 H SER 26 HN SER 26 -5.413 6.775 1.647 183 HA SER 26 HA SER 26 -4.808 8.693 3.843 184 1HB SER 26 HB2 SER 26 -4.195 9.470 1.648 185 2HB SER 26 HB1 SER 26 -5.784 9.075 1.000 186 HG SER 26 HG SER 26 -4.953 11.208 2.582 187 H ASP 27 HN ASP 27 -7.120 6.570 3.511 188 HA ASP 27 HA ASP 27 -9.297 8.444 4.337 189 1HB ASP 27 HB2 ASP 27 -10.901 6.807 3.419 190 2HB ASP 27 HB1 ASP 27 -9.795 7.372 2.167 191 H ASN 28 HN ASN 28 -7.128 6.358 5.539 192 HA ASN 28 HA ASN 28 -7.043 5.489 7.740 193 1HB ASN 28 HB2 ASN 28 -9.132 6.941 8.168 194 2HB ASN 28 HB1 ASN 28 -10.057 5.478 7.828 195 1HD2 ASN 28 HD22 ASN 28 -9.695 4.694 11.258 196 2HD2 ASN 28 HD21 ASN 28 -10.767 5.079 9.999 197 H LYS 29 HN LYS 29 -7.150 3.978 5.256 198 HA LYS 29 HA LYS 29 -8.536 1.496 6.198 199 1HB LYS 29 HB2 LYS 29 -8.683 2.748 3.723 200 2HB LYS 29 HB1 LYS 29 -7.509 1.459 3.454 201 1HG LYS 29 HG2 LYS 29 -10.301 1.138 4.593 202 2HG LYS 29 HG1 LYS 29 -9.744 0.598 3.011 203 1HD LYS 29 HD2 LYS 29 -8.688 -1.230 3.858 204 2HD LYS 29 HD1 LYS 29 -8.130 -0.367 5.292 205 1HE LYS 29 HE2 LYS 29 -9.764 -1.369 6.471 206 2HE LYS 29 HE1 LYS 29 -10.949 -0.495 5.500 207 1HZ LYS 29 HZ3 LYS 29 -9.944 -2.640 3.996 208 2HZ LYS 29 HZ2 LYS 29 -10.423 -3.235 5.513 209 3HZ LYS 29 HZ1 LYS 29 -11.530 -2.387 4.541 210 H THR 30 HN THR 30 -7.033 0.331 7.333 211 HA THR 30 HA THR 30 -4.188 0.485 6.742 212 HB THR 30 HB THR 30 -5.811 -1.306 8.567 213 HG1 THR 30 HG1 THR 30 -5.593 0.442 9.693 214 1HG2 THR 30 HG23 THR 30 -2.807 -1.215 8.125 215 2HG2 THR 30 HG22 THR 30 -3.590 -2.029 9.481 216 3HG2 THR 30 HG21 THR 30 -3.873 -2.589 7.834 217 H TYR 31 HN TYR 31 -3.011 -0.809 5.428 218 HA TYR 31 HA TYR 31 -4.341 -3.252 4.318 219 1HB TYR 31 HB2 TYR 31 -2.483 -1.231 3.076 220 2HB TYR 31 HB1 TYR 31 -2.545 -2.878 2.452 221 HD1 TYR 31 HD1 TYR 31 -4.575 0.169 3.104 222 HD2 TYR 31 HD2 TYR 31 -4.408 -3.672 1.190 223 HE1 TYR 31 HE1 TYR 31 -6.650 0.702 1.853 224 HE2 TYR 31 HE2 TYR 31 -6.481 -3.140 -0.061 225 HH TYR 31 HH TYR 31 -7.800 -1.327 -0.737 226 H GLY 32 HN GLY 32 -3.086 -5.177 4.428 227 1HA GLY 32 HA2 GLY 32 -1.411 -5.639 6.514 228 2HA GLY 32 HA1 GLY 32 -1.208 -6.528 5.016 229 H ASN 33 HN ASN 33 -0.266 -4.540 3.302 230 HA ASN 33 HA ASN 33 1.743 -2.917 4.533 231 1HB ASN 33 HB2 ASN 33 3.745 -4.122 3.937 232 2HB ASN 33 HB1 ASN 33 2.728 -5.192 4.878 233 1HD2 ASN 33 HD22 ASN 33 3.709 -7.240 2.021 234 2HD2 ASN 33 HD21 ASN 33 4.397 -6.638 3.447 235 H LYS 34 HN LYS 34 3.620 -3.381 2.246 236 HA LYS 34 HA LYS 34 2.529 -1.383 0.547 237 1HB LYS 34 HB2 LYS 34 4.684 -1.187 -0.015 238 2HB LYS 34 HB1 LYS 34 5.023 -2.518 1.071 239 1HG LYS 34 HG2 LYS 34 4.885 -4.122 -0.714 240 2HG LYS 34 HG1 LYS 34 4.260 -2.905 -1.834 241 1HD LYS 34 HD2 LYS 34 6.486 -1.628 -1.203 242 2HD LYS 34 HD1 LYS 34 7.045 -3.242 -0.770 243 1HE LYS 34 HE2 LYS 34 7.564 -3.458 -2.963 244 2HE LYS 34 HE1 LYS 34 5.830 -3.667 -3.210 245 1HZ LYS 34 HZ1 LYS 34 6.943 -0.954 -3.060 246 2HZ LYS 34 HZ3 LYS 34 7.123 -1.837 -4.497 247 3HZ LYS 34 HZ2 LYS 34 5.569 -1.511 -3.890 248 H CYS 35 HN CYS 35 2.809 -4.932 0.017 249 HA CYS 35 HA CYS 35 1.866 -4.737 -2.688 250 1HB CYS 35 HB2 CYS 35 3.100 -6.723 -1.639 251 2HB CYS 35 HB1 CYS 35 1.547 -7.172 -0.932 252 H ASN 36 HN ASN 36 0.211 -5.449 0.389 253 HA ASN 36 HA ASN 36 -2.369 -5.806 -0.863 254 1HB ASN 36 HB2 ASN 36 -1.600 -5.183 2.001 255 2HB ASN 36 HB1 ASN 36 -3.239 -5.578 1.475 256 1HD2 ASN 36 HD22 ASN 36 -0.373 -8.521 1.484 257 2HD2 ASN 36 HD21 ASN 36 0.089 -6.892 1.560 258 H PHE 37 HN PHE 37 -0.574 -3.065 0.348 259 HA PHE 37 HA PHE 37 -2.823 -1.197 0.323 260 1HB PHE 37 HB2 PHE 37 -0.694 -1.011 1.646 261 2HB PHE 37 HB1 PHE 37 0.124 -0.502 0.272 262 HD1 PHE 37 HD1 PHE 37 -2.832 0.431 2.330 263 HD2 PHE 37 HD2 PHE 37 0.062 1.539 -0.608 264 HE1 PHE 37 HE1 PHE 37 -3.655 2.763 2.412 265 HE2 PHE 37 HE2 PHE 37 -0.732 3.868 -0.553 266 HZ PHE 37 HZ PHE 37 -2.583 4.508 0.965 267 H CYS 38 HN CYS 38 -0.367 -2.253 -1.760 268 HA CYS 38 HA CYS 38 -0.629 -0.072 -3.663 269 1HB CYS 38 HB2 CYS 38 0.911 -2.595 -3.532 270 2HB CYS 38 HB1 CYS 38 0.497 -2.043 -5.146 271 H ASN 39 HN ASN 39 -1.602 -3.540 -3.908 272 HA ASN 39 HA ASN 39 -2.927 -3.534 -6.324 273 1HB ASN 39 HB2 ASN 39 -4.756 -4.692 -4.394 274 2HB ASN 39 HB1 ASN 39 -3.794 -5.505 -5.623 275 1HD2 ASN 39 HD22 ASN 39 -1.421 -6.663 -3.288 276 2HD2 ASN 39 HD21 ASN 39 -1.941 -6.650 -4.903 277 H ALA 40 HN ALA 40 -3.936 -1.916 -3.386 278 HA ALA 40 HA ALA 40 -6.559 -1.164 -4.396 279 1HB ALA 40 HB3 ALA 40 -4.848 -0.283 -2.063 280 2HB ALA 40 HB2 ALA 40 -6.361 0.537 -2.448 281 3HB ALA 40 HB1 ALA 40 -6.368 -1.175 -2.024 282 H VAL 41 HN VAL 41 -3.457 0.515 -3.925 283 HA VAL 41 HA VAL 41 -4.088 3.030 -4.996 284 HB VAL 41 HB VAL 41 -1.546 1.404 -5.282 285 1HG1 VAL 41 HG13 VAL 41 -1.850 3.315 -6.931 286 2HG1 VAL 41 HG12 VAL 41 -1.863 4.401 -5.541 287 3HG1 VAL 41 HG11 VAL 41 -0.431 3.431 -5.891 288 1HG2 VAL 41 HG21 VAL 41 -2.806 2.748 -3.069 289 2HG2 VAL 41 HG23 VAL 41 -1.288 1.851 -3.090 290 3HG2 VAL 41 HG22 VAL 41 -1.299 3.574 -3.466 291 H VAL 42 HN VAL 42 -2.696 0.268 -6.766 292 HA VAL 42 HA VAL 42 -2.902 1.405 -9.345 293 HB VAL 42 HB VAL 42 -1.412 -0.427 -8.967 294 1HG1 VAL 42 HG11 VAL 42 -3.855 -1.710 -7.798 295 2HG1 VAL 42 HG13 VAL 42 -2.589 -2.734 -8.475 296 3HG1 VAL 42 HG12 VAL 42 -2.216 -1.631 -7.151 297 1HG2 VAL 42 HG22 VAL 42 -3.372 -0.451 -10.972 298 2HG2 VAL 42 HG21 VAL 42 -1.818 -1.286 -10.996 299 3HG2 VAL 42 HG23 VAL 42 -3.257 -2.117 -10.407 300 H GLU 43 HN GLU 43 -5.257 -0.388 -7.396 301 HA GLU 43 HA GLU 43 -7.061 -0.600 -9.730 302 1HB GLU 43 HB2 GLU 43 -6.717 -2.257 -7.569 303 2HB GLU 43 HB1 GLU 43 -8.117 -1.323 -7.077 304 1HG GLU 43 HG2 GLU 43 -9.455 -2.251 -8.656 305 2HG GLU 43 HG1 GLU 43 -8.186 -2.200 -9.882 306 H SER 44 HN SER 44 -6.216 1.858 -7.830 307 HA SER 44 HA SER 44 -9.001 2.950 -7.756 308 1HB SER 44 HB2 SER 44 -8.553 4.040 -5.691 309 2HB SER 44 HB1 SER 44 -7.924 2.408 -5.488 310 HG SER 44 HG SER 44 -6.621 4.818 -5.565 311 H ASN 45 HN ASN 45 -6.101 3.196 -9.286 312 HA ASN 45 HA ASN 45 -5.294 4.873 -10.734 313 1HB ASN 45 HB2 ASN 45 -7.938 5.474 -10.574 314 2HB ASN 45 HB1 ASN 45 -7.248 6.919 -9.833 315 1HD2 ASN 45 HD22 ASN 45 -7.330 7.545 -13.499 316 2HD2 ASN 45 HD21 ASN 45 -8.484 7.301 -12.280 317 H GLY 46 HN GLY 46 -5.185 4.793 -7.515 318 1HA GLY 46 HA2 GLY 46 -3.468 5.776 -6.174 319 2HA GLY 46 HA1 GLY 46 -3.264 7.035 -7.386 320 H THR 47 HN THR 47 -6.533 6.456 -6.621 321 HA THR 47 HA THR 47 -6.730 9.074 -5.320 322 HB THR 47 HB THR 47 -8.495 8.339 -6.870 323 HG1 THR 47 HG1 THR 47 -9.476 8.350 -4.214 324 1HG2 THR 47 HG23 THR 47 -8.138 5.861 -5.862 325 2HG2 THR 47 HG22 THR 47 -9.563 6.350 -4.944 326 3HG2 THR 47 HG21 THR 47 -9.606 6.348 -6.708 327 H LEU 48 HN LEU 48 -5.982 5.991 -4.265 328 HA LEU 48 HA LEU 48 -7.340 6.094 -1.680 329 1HB LEU 48 HB2 LEU 48 -6.993 3.882 -2.298 330 2HB LEU 48 HB1 LEU 48 -5.469 4.244 -3.102 331 HG LEU 48 HG LEU 48 -4.351 4.498 -0.936 332 1HD1 LEU 48 HD13 LEU 48 -7.015 4.852 -0.029 333 2HD1 LEU 48 HD12 LEU 48 -6.382 3.418 0.779 334 3HD1 LEU 48 HD11 LEU 48 -5.533 4.956 0.917 335 1HD2 LEU 48 HD22 LEU 48 -5.167 2.137 -2.060 336 2HD2 LEU 48 HD21 LEU 48 -4.082 2.248 -0.674 337 3HD2 LEU 48 HD23 LEU 48 -5.806 1.976 -0.425 338 H THR 49 HN THR 49 -3.946 5.954 -2.573 339 HA THR 49 HA THR 49 -2.032 6.869 -1.652 340 HB THR 49 HB THR 49 -2.142 9.159 -1.067 341 HG1 THR 49 HG1 THR 49 -4.270 10.082 -0.614 342 1HG2 THR 49 HG21 THR 49 -2.955 8.427 -3.417 343 2HG2 THR 49 HG23 THR 49 -4.549 8.919 -2.846 344 3HG2 THR 49 HG22 THR 49 -3.236 10.094 -2.917 345 H LEU 50 HN LEU 50 -1.104 7.505 0.578 346 HA LEU 50 HA LEU 50 -2.672 6.086 2.658 347 1HB LEU 50 HB2 LEU 50 -0.928 4.654 2.557 348 2HB LEU 50 HB1 LEU 50 0.018 5.765 1.577 349 HG LEU 50 HG LEU 50 -0.268 6.417 4.472 350 1HD1 LEU 50 HD11 LEU 50 1.204 4.083 3.306 351 2HD1 LEU 50 HD13 LEU 50 1.744 4.860 4.792 352 3HD1 LEU 50 HD12 LEU 50 0.142 4.124 4.713 353 1HD2 LEU 50 HD23 LEU 50 1.773 6.665 2.262 354 2HD2 LEU 50 HD22 LEU 50 1.080 7.939 3.265 355 3HD2 LEU 50 HD21 LEU 50 2.267 6.828 3.947 356 H SER 51 HN SER 51 -2.358 6.828 4.842 357 HA SER 51 HA SER 51 -2.055 9.709 5.013 358 1HB SER 51 HB2 SER 51 -3.192 9.444 6.979 359 2HB SER 51 HB1 SER 51 -3.972 8.222 6.112 360 HG SER 51 HG SER 51 -2.156 8.156 8.198 361 H HIS 52 HN HIS 52 -0.949 6.827 6.763 362 HA HIS 52 HA HIS 52 1.705 8.087 7.200 363 1HB HIS 52 HB2 HIS 52 1.672 7.524 9.549 364 2HB HIS 52 HB1 HIS 52 0.162 8.381 9.218 365 HD1 HIS 52 HD1 HIS 52 1.413 5.281 10.633 366 HD2 HIS 52 HD2 HIS 52 -2.056 6.401 8.612 367 HE1 HIS 52 HE1 HIS 52 -0.285 3.437 11.007 368 H PHE 53 HN PHE 53 3.374 6.400 7.693 369 HA PHE 53 HA PHE 53 2.788 3.907 6.262 370 1HB PHE 53 HB2 PHE 53 5.268 4.962 7.642 371 2HB PHE 53 HB1 PHE 53 5.185 3.372 6.886 372 HD1 PHE 53 HD2 PHE 53 4.328 6.940 6.114 373 HD2 PHE 53 HD1 PHE 53 5.819 3.189 4.649 374 HE1 PHE 53 HE2 PHE 53 4.742 7.971 3.901 375 HE2 PHE 53 HE1 PHE 53 6.234 4.219 2.432 376 HZ PHE 53 HZ PHE 53 5.696 6.612 2.057 377 H GLY 54 HN GLY 54 1.724 2.326 7.342 378 1HA GLY 54 HA2 GLY 54 2.392 0.688 9.289 379 2HA GLY 54 HA1 GLY 54 2.018 2.104 10.259 380 H LYS 55 HN LYS 55 0.436 0.289 10.959 381 HA LYS 55 HA LYS 55 -1.932 -0.018 9.256 382 1HB LYS 55 HB2 LYS 55 -2.715 -0.858 11.769 383 2HB LYS 55 HB1 LYS 55 -2.047 -1.900 10.519 384 1HG LYS 55 HG2 LYS 55 0.159 -1.726 11.448 385 2HG LYS 55 HG1 LYS 55 -0.325 -0.411 12.518 386 1HD LYS 55 HD2 LYS 55 -0.190 -2.527 13.766 387 2HD LYS 55 HD1 LYS 55 -1.855 -1.948 13.709 388 1HE LYS 55 HE2 LYS 55 -2.419 -3.502 11.962 389 2HE LYS 55 HE1 LYS 55 -0.729 -3.948 11.735 390 1HZ LYS 55 HZ1 LYS 55 -2.102 -4.324 14.326 391 2HZ LYS 55 HZ3 LYS 55 -2.166 -5.502 13.106 392 3HZ LYS 55 HZ2 LYS 55 -0.670 -5.050 13.774 393 H CYS 56 HN CYS 56 -3.241 1.733 9.040 394 HA CYS 56 HA CYS 56 -3.417 3.987 10.690 395 1HB CYS 56 HB2 CYS 56 -4.841 2.962 8.468 396 2HB CYS 56 HB1 CYS 56 -6.048 3.341 9.697 No H/Q in entry = 396 Start of MODEL 30 Raw file had 401 H/Q atoms Start of MODEL 30 1 1H LEU 1 HT1 LEU 1 11.695 16.181 3.606 2 2H LEU 1 HT3 LEU 1 10.052 15.839 3.855 3 3H LEU 1 HT2 LEU 1 10.847 16.952 4.861 4 HA LEU 1 HA LEU 1 12.248 15.206 5.753 5 1HB LEU 1 HB2 LEU 1 9.487 15.570 6.190 6 2HB LEU 1 HB1 LEU 1 9.732 13.823 6.141 7 HG LEU 1 HG LEU 1 11.439 13.949 7.850 8 1HD1 LEU 1 HD11 LEU 1 11.247 16.875 7.251 9 2HD1 LEU 1 HD13 LEU 1 11.685 16.384 8.887 10 3HD1 LEU 1 HD12 LEU 1 12.677 15.879 7.519 11 1HD2 LEU 1 HD23 LEU 1 8.900 15.487 8.395 12 2HD2 LEU 1 HD22 LEU 1 9.308 13.837 8.865 13 3HD2 LEU 1 HD21 LEU 1 10.077 15.200 9.678 14 H ALA 2 HN ALA 2 12.928 14.457 3.336 15 HA ALA 2 HA ALA 2 13.501 12.533 2.109 16 1HB ALA 2 HB1 ALA 2 13.292 11.515 4.523 17 2HB ALA 2 HB3 ALA 2 11.775 10.855 3.909 18 3HB ALA 2 HB2 ALA 2 13.299 10.436 3.126 19 H ALA 3 HN ALA 3 11.898 10.319 1.437 20 HA ALA 3 HA ALA 3 9.618 11.708 0.096 21 1HB ALA 3 HB1 ALA 3 11.661 9.930 -0.870 22 2HB ALA 3 HB3 ALA 3 10.085 9.171 -1.089 23 3HB ALA 3 HB2 ALA 3 10.403 10.759 -1.786 24 H VAL 4 HN VAL 4 7.648 11.195 0.884 25 HA VAL 4 HA VAL 4 7.348 8.616 2.354 26 HB VAL 4 HB VAL 4 6.819 10.711 3.603 27 1HG1 VAL 4 HG13 VAL 4 5.866 11.703 1.319 28 2HG1 VAL 4 HG12 VAL 4 4.353 11.050 1.945 29 3HG1 VAL 4 HG11 VAL 4 5.249 12.248 2.879 30 1HG2 VAL 4 HG22 VAL 4 4.568 8.788 2.966 31 2HG2 VAL 4 HG21 VAL 4 5.680 8.733 4.334 32 3HG2 VAL 4 HG23 VAL 4 4.453 9.998 4.244 33 H SER 5 HN SER 5 6.798 7.168 0.731 34 HA SER 5 HA SER 5 4.164 6.977 -0.201 35 1HB SER 5 HB2 SER 5 5.582 9.007 -1.601 36 2HB SER 5 HB1 SER 5 5.396 7.650 -2.708 37 HG SER 5 HG SER 5 3.330 8.031 -2.786 38 H VAL 6 HN VAL 6 3.925 4.927 -1.036 39 HA VAL 6 HA VAL 6 6.387 3.348 -1.444 40 HB VAL 6 HB VAL 6 3.593 2.269 -1.742 41 1HG1 VAL 6 HG11 VAL 6 6.050 1.108 -1.929 42 2HG1 VAL 6 HG13 VAL 6 5.711 0.876 -0.213 43 3HG1 VAL 6 HG12 VAL 6 4.597 0.245 -1.425 44 1HG2 VAL 6 HG22 VAL 6 4.680 3.605 0.589 45 2HG2 VAL 6 HG21 VAL 6 3.074 2.914 0.356 46 3HG2 VAL 6 HG23 VAL 6 4.395 1.898 0.932 47 H ASP 7 HN ASP 7 6.764 2.137 -3.403 48 HA ASP 7 HA ASP 7 5.923 3.568 -5.807 49 1HB ASP 7 HB2 ASP 7 8.218 2.456 -5.358 50 2HB ASP 7 HB1 ASP 7 7.411 0.943 -5.771 51 H CYS 8 HN CYS 8 4.579 2.745 -7.458 52 HA CYS 8 HA CYS 8 3.172 0.184 -6.846 53 1HB CYS 8 HB2 CYS 8 2.024 2.900 -7.291 54 2HB CYS 8 HB1 CYS 8 1.161 1.527 -7.982 55 H SER 9 HN SER 9 5.359 0.837 -8.739 56 HA SER 9 HA SER 9 4.041 0.820 -11.375 57 1HB SER 9 HB2 SER 9 6.207 2.058 -10.915 58 2HB SER 9 HB1 SER 9 6.988 0.487 -10.762 59 HG SER 9 HG SER 9 5.774 1.685 -13.012 60 H GLU 10 HN GLU 10 4.175 -1.441 -9.180 61 HA GLU 10 HA GLU 10 4.560 -3.612 -11.183 62 1HB GLU 10 HB2 GLU 10 5.672 -3.590 -8.358 63 2HB GLU 10 HB1 GLU 10 5.677 -4.991 -9.431 64 1HG GLU 10 HG2 GLU 10 7.774 -4.146 -9.906 65 2HG GLU 10 HG1 GLU 10 6.825 -3.254 -11.096 66 H TYR 11 HN TYR 11 2.214 -2.246 -9.981 67 HA TYR 11 HA TYR 11 0.957 -4.616 -8.712 68 1HB TYR 11 HB2 TYR 11 0.759 -1.677 -8.031 69 2HB TYR 11 HB1 TYR 11 -0.471 -2.820 -7.504 70 HD1 TYR 11 HD1 TYR 11 0.167 -4.749 -6.011 71 HD2 TYR 11 HD2 TYR 11 2.940 -1.641 -7.057 72 HE1 TYR 11 HE1 TYR 11 1.665 -5.459 -4.153 73 HE2 TYR 11 HE2 TYR 11 4.431 -2.345 -5.205 74 HH TYR 11 HH TYR 11 3.429 -4.669 -2.819 75 HA PRO 12 HA PRO 12 -1.125 -4.457 -7.827 76 1HB PRO 12 HB2 PRO 12 -3.296 -6.093 -8.277 77 2HB PRO 12 HB1 PRO 12 -3.432 -4.360 -7.938 78 1HG PRO 12 HG2 PRO 12 -3.877 -5.785 -10.492 79 2HG PRO 12 HG1 PRO 12 -4.397 -4.161 -10.016 80 1HD PRO 12 HD2 PRO 12 -2.142 -4.885 -11.640 81 2HD PRO 12 HD1 PRO 12 -2.663 -3.274 -11.259 82 H LYS 13 HN LYS 13 -0.706 -6.572 -6.874 83 HA LYS 13 HA LYS 13 0.456 -8.505 -8.838 84 1HB LYS 13 HB2 LYS 13 1.414 -7.358 -6.337 85 2HB LYS 13 HB1 LYS 13 1.449 -9.119 -6.301 86 1HG LYS 13 HG2 LYS 13 2.521 -8.898 -8.675 87 2HG LYS 13 HG1 LYS 13 2.875 -7.243 -8.168 88 1HD LYS 13 HD2 LYS 13 3.803 -8.359 -6.003 89 2HD LYS 13 HD1 LYS 13 3.855 -9.828 -6.976 90 1HE LYS 13 HE2 LYS 13 5.329 -7.235 -7.432 91 2HE LYS 13 HE1 LYS 13 5.996 -8.857 -7.262 92 1HZ LYS 13 HZ2 LYS 13 4.599 -9.362 -9.335 93 2HZ LYS 13 HZ1 LYS 13 4.567 -7.676 -9.551 94 3HZ LYS 13 HZ3 LYS 13 6.050 -8.498 -9.529 95 HA PRO 14 HA PRO 14 -2.561 -11.391 -7.334 96 1HB PRO 14 HB2 PRO 14 -1.513 -13.609 -8.570 97 2HB PRO 14 HB1 PRO 14 -2.441 -12.362 -9.422 98 1HG PRO 14 HG2 PRO 14 0.495 -12.873 -9.460 99 2HG PRO 14 HG1 PRO 14 -0.527 -12.113 -10.691 100 1HD PRO 14 HD2 PRO 14 1.179 -10.761 -8.899 101 2HD PRO 14 HD1 PRO 14 -0.082 -10.022 -9.871 102 H ALA 15 HN ALA 15 0.287 -10.947 -6.013 103 HA ALA 15 HA ALA 15 -0.055 -13.023 -3.992 104 1HB ALA 15 HB2 ALA 15 2.373 -13.033 -5.809 105 2HB ALA 15 HB1 ALA 15 2.288 -13.906 -4.279 106 3HB ALA 15 HB3 ALA 15 1.201 -14.335 -5.601 107 H CYS 16 HN CYS 16 0.180 -11.780 -2.202 108 HA CYS 16 HA CYS 16 1.858 -9.379 -2.250 109 1HB CYS 16 HB2 CYS 16 0.195 -10.674 -0.073 110 2HB CYS 16 HB1 CYS 16 1.077 -9.160 0.133 111 H THR 17 HN THR 17 3.788 -9.090 -1.100 112 HA THR 17 HA THR 17 5.501 -11.331 -0.764 113 HB THR 17 HB THR 17 7.041 -9.793 0.312 114 HG1 THR 17 HG1 THR 17 4.666 -8.363 0.762 115 1HG2 THR 17 HG23 THR 17 5.692 -9.248 -2.143 116 2HG2 THR 17 HG22 THR 17 6.043 -7.706 -1.360 117 3HG2 THR 17 HG21 THR 17 7.349 -8.842 -1.697 118 H LEU 18 HN LEU 18 6.605 -10.832 1.865 119 HA LEU 18 HA LEU 18 4.371 -11.877 3.557 120 1HB LEU 18 HB2 LEU 18 7.289 -12.700 3.519 121 2HB LEU 18 HB1 LEU 18 6.132 -13.218 4.747 122 HG LEU 18 HG LEU 18 5.559 -13.613 1.814 123 1HD1 LEU 18 HD13 LEU 18 7.736 -14.767 3.169 124 2HD1 LEU 18 HD12 LEU 18 6.481 -16.006 3.168 125 3HD1 LEU 18 HD11 LEU 18 7.034 -15.309 1.645 126 1HD2 LEU 18 HD23 LEU 18 4.570 -14.733 4.436 127 2HD2 LEU 18 HD22 LEU 18 3.638 -13.985 3.138 128 3HD2 LEU 18 HD21 LEU 18 4.310 -15.602 2.923 129 H GLU 19 HN GLU 19 7.218 -9.817 3.361 130 HA GLU 19 HA GLU 19 7.670 -9.147 6.027 131 1HB GLU 19 HB2 GLU 19 7.581 -7.330 3.600 132 2HB GLU 19 HB1 GLU 19 8.196 -6.822 5.175 133 1HG GLU 19 HG2 GLU 19 10.195 -7.666 4.535 134 2HG GLU 19 HG1 GLU 19 9.465 -9.261 4.708 135 H TYR 20 HN TYR 20 6.648 -7.745 7.532 136 HA TYR 20 HA TYR 20 3.809 -7.166 6.856 137 1HB TYR 20 HB2 TYR 20 4.291 -8.569 8.872 138 2HB TYR 20 HB1 TYR 20 5.123 -7.187 9.585 139 HD1 TYR 20 HD2 TYR 20 2.041 -7.197 7.477 140 HD2 TYR 20 HD1 TYR 20 3.711 -6.554 11.383 141 HE1 TYR 20 HE2 TYR 20 -0.126 -6.273 8.247 142 HE2 TYR 20 HE1 TYR 20 1.542 -5.630 12.156 143 HH TYR 20 HH TYR 20 -0.469 -4.520 11.080 144 H ARG 21 HN ARG 21 4.173 -5.201 5.727 145 HA ARG 21 HA ARG 21 5.091 -2.935 7.458 146 1HB ARG 21 HB2 ARG 21 4.971 -2.783 4.450 147 2HB ARG 21 HB1 ARG 21 5.963 -1.845 5.566 148 1HG ARG 21 HG2 ARG 21 6.373 -4.815 5.425 149 2HG ARG 21 HG1 ARG 21 7.039 -3.802 4.148 150 1HD ARG 21 HD2 ARG 21 7.656 -2.486 6.566 151 2HD ARG 21 HD1 ARG 21 8.012 -4.192 6.840 152 HE ARG 21 HE ARG 21 9.432 -4.056 4.737 153 1HH1 ARG 21 HH21 ARG 21 9.803 -1.999 3.289 154 2HH1 ARG 21 HH22 ARG 21 10.597 -0.731 4.162 155 1HH2 ARG 21 HH11 ARG 21 9.933 -2.101 7.276 156 2HH2 ARG 21 HH12 ARG 21 10.671 -0.791 6.419 157 HA PRO 22 HA PRO 22 0.596 -2.505 6.852 158 1HB PRO 22 HB2 PRO 22 0.244 -1.114 9.222 159 2HB PRO 22 HB1 PRO 22 0.203 -2.889 9.081 160 1HG PRO 22 HG2 PRO 22 2.392 -1.128 10.117 161 2HG PRO 22 HG1 PRO 22 1.966 -2.782 10.588 162 1HD PRO 22 HD2 PRO 22 4.104 -2.124 8.923 163 2HD PRO 22 HD1 PRO 22 3.324 -3.720 8.973 164 H LEU 23 HN LEU 23 0.314 -0.959 5.264 165 HA LEU 23 HA LEU 23 1.158 1.832 5.966 166 1HB LEU 23 HB2 LEU 23 0.414 0.985 3.180 167 2HB LEU 23 HB1 LEU 23 1.536 2.243 3.699 168 HG LEU 23 HG LEU 23 2.096 -0.665 4.275 169 1HD1 LEU 23 HD11 LEU 23 2.559 0.886 1.739 170 2HD1 LEU 23 HD13 LEU 23 3.602 -0.461 2.197 171 3HD1 LEU 23 HD12 LEU 23 1.878 -0.728 1.937 172 1HD2 LEU 23 HD21 LEU 23 3.733 1.870 4.054 173 2HD2 LEU 23 HD23 LEU 23 3.470 0.881 5.492 174 3HD2 LEU 23 HD22 LEU 23 4.455 0.264 4.165 175 H CYS 24 HN CYS 24 -0.582 3.116 6.543 176 HA CYS 24 HA CYS 24 -3.277 2.105 5.969 177 1HB CYS 24 HB2 CYS 24 -2.575 3.415 8.090 178 2HB CYS 24 HB1 CYS 24 -2.719 4.840 7.104 179 H GLY 25 HN GLY 25 -4.905 3.597 4.915 180 1HA GLY 25 HA2 GLY 25 -3.617 5.049 2.672 181 2HA GLY 25 HA1 GLY 25 -4.938 4.046 2.443 182 H SER 26 HN SER 26 -5.133 6.593 1.517 183 HA SER 26 HA SER 26 -6.102 8.439 3.526 184 1HB SER 26 HB2 SER 26 -5.160 9.021 1.237 185 2HB SER 26 HB1 SER 26 -6.712 8.530 0.563 186 HG SER 26 HG SER 26 -6.043 10.718 2.164 187 H ASP 27 HN ASP 27 -7.581 5.631 2.752 188 HA ASP 27 HA ASP 27 -10.299 6.856 2.661 189 1HB ASP 27 HB2 ASP 27 -11.116 4.796 1.780 190 2HB ASP 27 HB1 ASP 27 -9.614 5.123 0.914 191 H ASN 28 HN ASN 28 -8.121 5.706 4.857 192 HA ASN 28 HA ASN 28 -8.446 5.436 7.178 193 1HB ASN 28 HB2 ASN 28 -10.722 6.543 6.798 194 2HB ASN 28 HB1 ASN 28 -11.372 4.910 6.660 195 1HD2 ASN 28 HD22 ASN 28 -11.607 5.894 10.251 196 2HD2 ASN 28 HD21 ASN 28 -12.269 6.472 8.800 197 H LYS 29 HN LYS 29 -7.613 3.348 5.460 198 HA LYS 29 HA LYS 29 -8.627 1.055 7.056 199 1HB LYS 29 HB2 LYS 29 -8.837 -0.382 5.106 200 2HB LYS 29 HB1 LYS 29 -9.850 1.042 4.877 201 1HG LYS 29 HG2 LYS 29 -8.085 2.076 3.500 202 2HG LYS 29 HG1 LYS 29 -7.069 0.658 3.734 203 1HD LYS 29 HD2 LYS 29 -8.588 0.889 1.566 204 2HD LYS 29 HD1 LYS 29 -8.357 -0.674 2.341 205 1HE LYS 29 HE2 LYS 29 -10.477 -0.410 3.553 206 2HE LYS 29 HE1 LYS 29 -10.697 1.192 2.849 207 1HZ LYS 29 HZ2 LYS 29 -10.363 -1.228 1.183 208 2HZ LYS 29 HZ1 LYS 29 -11.887 -0.716 1.731 209 3HZ LYS 29 HZ3 LYS 29 -10.966 0.292 0.723 210 H THR 30 HN THR 30 -7.030 -0.477 7.511 211 HA THR 30 HA THR 30 -4.273 0.398 6.879 212 HB THR 30 HB THR 30 -5.407 -1.618 8.831 213 HG1 THR 30 HG1 THR 30 -5.481 0.633 9.334 214 1HG2 THR 30 HG21 THR 30 -2.676 -1.314 7.740 215 2HG2 THR 30 HG23 THR 30 -2.772 -1.369 9.502 216 3HG2 THR 30 HG22 THR 30 -3.423 -2.697 8.541 217 H TYR 31 HN TYR 31 -2.868 -0.771 5.636 218 HA TYR 31 HA TYR 31 -3.966 -3.212 4.311 219 1HB TYR 31 HB2 TYR 31 -1.800 -1.262 3.477 220 2HB TYR 31 HB1 TYR 31 -2.173 -2.748 2.603 221 HD1 TYR 31 HD2 TYR 31 -4.597 -3.097 1.803 222 HD2 TYR 31 HD1 TYR 31 -3.061 0.698 3.095 223 HE1 TYR 31 HE2 TYR 31 -6.443 -1.944 0.614 224 HE2 TYR 31 HE1 TYR 31 -4.905 1.852 1.907 225 HH TYR 31 HH TYR 31 -6.911 1.546 0.895 226 H GLY 32 HN GLY 32 -3.155 -5.090 5.020 227 1HA GLY 32 HA2 GLY 32 -1.468 -5.640 7.048 228 2HA GLY 32 HA1 GLY 32 -1.494 -6.676 5.626 229 H ASN 33 HN ASN 33 -0.150 -5.584 3.710 230 HA ASN 33 HA ASN 33 2.280 -4.315 4.849 231 1HB ASN 33 HB2 ASN 33 3.753 -5.836 3.579 232 2HB ASN 33 HB1 ASN 33 2.804 -6.691 4.767 233 1HD2 ASN 33 HD22 ASN 33 2.388 -8.774 1.807 234 2HD2 ASN 33 HD21 ASN 33 3.515 -8.483 3.042 235 H LYS 34 HN LYS 34 3.846 -4.256 2.657 236 HA LYS 34 HA LYS 34 2.954 -2.051 1.247 237 1HB LYS 34 HB2 LYS 34 4.859 -2.362 -0.097 238 2HB LYS 34 HB1 LYS 34 5.292 -3.104 1.428 239 1HG LYS 34 HG2 LYS 34 4.595 -5.315 0.503 240 2HG LYS 34 HG1 LYS 34 4.312 -4.538 -1.055 241 1HD LYS 34 HD2 LYS 34 6.952 -3.982 0.152 242 2HD LYS 34 HD1 LYS 34 6.689 -5.660 -0.326 243 1HE LYS 34 HE2 LYS 34 7.572 -4.618 -2.266 244 2HE LYS 34 HE1 LYS 34 5.836 -4.709 -2.560 245 1HZ LYS 34 HZ3 LYS 34 6.740 -2.336 -1.168 246 2HZ LYS 34 HZ2 LYS 34 7.266 -2.470 -2.778 247 3HZ LYS 34 HZ1 LYS 34 5.606 -2.496 -2.418 248 H CYS 35 HN CYS 35 2.807 -5.473 0.128 249 HA CYS 35 HA CYS 35 1.629 -4.935 -2.373 250 1HB CYS 35 HB2 CYS 35 2.421 -7.154 -1.932 251 2HB CYS 35 HB1 CYS 35 1.383 -7.312 -0.515 252 H ASN 36 HN ASN 36 -0.069 -5.905 0.638 253 HA ASN 36 HA ASN 36 -2.688 -5.551 -0.297 254 1HB ASN 36 HB2 ASN 36 -1.442 -5.211 2.423 255 2HB ASN 36 HB1 ASN 36 -3.153 -4.865 2.176 256 1HD2 ASN 36 HD22 ASN 36 -1.836 -8.739 2.011 257 2HD2 ASN 36 HD21 ASN 36 -0.716 -7.465 1.990 258 H PHE 37 HN PHE 37 -0.319 -3.106 0.630 259 HA PHE 37 HA PHE 37 -2.243 -0.954 0.807 260 1HB PHE 37 HB2 PHE 37 -0.097 -0.638 1.826 261 2HB PHE 37 HB1 PHE 37 0.749 -0.848 0.422 262 HD1 PHE 37 HD1 PHE 37 -2.401 0.933 0.876 263 HD2 PHE 37 HD2 PHE 37 1.757 1.252 -0.009 264 HE1 PHE 37 HE1 PHE 37 -2.737 3.316 0.258 265 HE2 PHE 37 HE2 PHE 37 1.453 3.641 -0.631 266 HZ PHE 37 HZ PHE 37 -0.812 4.668 -0.509 267 H CYS 38 HN CYS 38 0.250 -1.474 -1.613 268 HA CYS 38 HA CYS 38 -0.719 0.371 -3.479 269 1HB CYS 38 HB2 CYS 38 1.497 -0.778 -3.654 270 2HB CYS 38 HB1 CYS 38 0.656 -2.224 -4.217 271 H ASN 39 HN ASN 39 -1.314 -3.182 -3.528 272 HA ASN 39 HA ASN 39 -3.023 -3.470 -5.644 273 1HB ASN 39 HB2 ASN 39 -3.525 -4.511 -2.836 274 2HB ASN 39 HB1 ASN 39 -4.337 -5.107 -4.286 275 1HD2 ASN 39 HD22 ASN 39 -1.701 -7.484 -4.427 276 2HD2 ASN 39 HD21 ASN 39 -3.352 -7.242 -4.117 277 H ALA 40 HN ALA 40 -3.694 -1.750 -2.675 278 HA ALA 40 HA ALA 40 -6.496 -1.271 -3.242 279 1HB ALA 40 HB2 ALA 40 -4.604 -0.666 -1.138 280 2HB ALA 40 HB1 ALA 40 -5.479 0.798 -1.588 281 3HB ALA 40 HB3 ALA 40 -6.365 -0.637 -1.072 282 H VAL 41 HN VAL 41 -3.581 0.801 -3.369 283 HA VAL 41 HA VAL 41 -4.703 3.076 -4.581 284 HB VAL 41 HB VAL 41 -1.982 1.863 -5.162 285 1HG1 VAL 41 HG12 VAL 41 -3.202 4.587 -5.570 286 2HG1 VAL 41 HG11 VAL 41 -1.462 4.405 -5.358 287 3HG1 VAL 41 HG13 VAL 41 -2.273 3.612 -6.708 288 1HG2 VAL 41 HG21 VAL 41 -3.012 2.600 -2.698 289 2HG2 VAL 41 HG23 VAL 41 -1.297 2.525 -3.106 290 3HG2 VAL 41 HG22 VAL 41 -2.165 4.055 -3.223 291 H VAL 42 HN VAL 42 -3.183 0.299 -6.234 292 HA VAL 42 HA VAL 42 -3.730 1.085 -8.888 293 HB VAL 42 HB VAL 42 -3.395 -1.320 -9.430 294 1HG1 VAL 42 HG12 VAL 42 -1.576 0.432 -8.288 295 2HG1 VAL 42 HG11 VAL 42 -1.372 -1.040 -7.337 296 3HG1 VAL 42 HG13 VAL 42 -1.173 -1.088 -9.088 297 1HG2 VAL 42 HG21 VAL 42 -3.767 -1.554 -6.455 298 2HG2 VAL 42 HG23 VAL 42 -4.489 -2.524 -7.739 299 3HG2 VAL 42 HG22 VAL 42 -2.787 -2.733 -7.325 300 H GLU 43 HN GLU 43 -5.733 -0.719 -6.569 301 HA GLU 43 HA GLU 43 -7.811 -1.106 -8.639 302 1HB GLU 43 HB2 GLU 43 -7.059 -2.661 -6.505 303 2HB GLU 43 HB1 GLU 43 -8.473 -1.845 -5.873 304 1HG GLU 43 HG2 GLU 43 -8.945 -2.686 -8.597 305 2HG GLU 43 HG1 GLU 43 -8.447 -4.055 -7.603 306 H SER 44 HN SER 44 -6.984 1.492 -6.897 307 HA SER 44 HA SER 44 -9.843 2.242 -6.399 308 1HB SER 44 HB2 SER 44 -9.244 2.945 -4.346 309 2HB SER 44 HB1 SER 44 -7.619 2.338 -4.635 310 HG SER 44 HG SER 44 -8.153 4.761 -4.220 311 H ASN 45 HN ASN 45 -7.840 2.550 -8.784 312 HA ASN 45 HA ASN 45 -7.701 4.154 -10.507 313 1HB ASN 45 HB2 ASN 45 -10.012 4.893 -9.105 314 2HB ASN 45 HB1 ASN 45 -9.037 6.359 -9.152 315 1HD2 ASN 45 HD22 ASN 45 -10.070 6.966 -12.454 316 2HD2 ASN 45 HD21 ASN 45 -9.752 7.583 -10.905 317 H GLY 46 HN GLY 46 -6.382 4.266 -7.531 318 1HA GLY 46 HA2 GLY 46 -4.455 5.322 -6.742 319 2HA GLY 46 HA1 GLY 46 -4.304 6.128 -8.294 320 H THR 47 HN THR 47 -7.383 6.594 -6.941 321 HA THR 47 HA THR 47 -6.782 9.413 -6.417 322 HB THR 47 HB THR 47 -8.936 8.900 -7.400 323 HG1 THR 47 HG1 THR 47 -8.649 10.354 -5.365 324 1HG2 THR 47 HG22 THR 47 -8.809 6.688 -5.564 325 2HG2 THR 47 HG21 THR 47 -10.316 7.567 -5.316 326 3HG2 THR 47 HG23 THR 47 -9.916 6.937 -6.914 327 H LEU 48 HN LEU 48 -6.344 6.626 -4.679 328 HA LEU 48 HA LEU 48 -7.199 7.514 -2.060 329 1HB LEU 48 HB2 LEU 48 -7.203 5.194 -2.276 330 2HB LEU 48 HB1 LEU 48 -5.760 5.185 -3.280 331 HG LEU 48 HG LEU 48 -4.926 6.200 -0.786 332 1HD1 LEU 48 HD13 LEU 48 -7.264 4.609 -0.509 333 2HD1 LEU 48 HD12 LEU 48 -5.886 3.725 0.150 334 3HD1 LEU 48 HD11 LEU 48 -6.270 5.339 0.750 335 1HD2 LEU 48 HD21 LEU 48 -4.450 3.919 -2.539 336 2HD2 LEU 48 HD23 LEU 48 -3.308 4.823 -1.545 337 3HD2 LEU 48 HD22 LEU 48 -4.242 3.506 -0.838 338 H THR 49 HN THR 49 -4.034 6.320 -2.787 339 HA THR 49 HA THR 49 -1.913 7.291 -2.677 340 HB THR 49 HB THR 49 -1.560 9.513 -2.202 341 HG1 THR 49 HG1 THR 49 -2.421 9.915 -0.295 342 1HG2 THR 49 HG23 THR 49 -3.690 8.882 -3.921 343 2HG2 THR 49 HG22 THR 49 -4.198 10.320 -3.036 344 3HG2 THR 49 HG21 THR 49 -2.692 10.336 -3.954 345 H LEU 50 HN LEU 50 -0.492 6.864 -1.026 346 HA LEU 50 HA LEU 50 -1.368 5.444 1.200 347 1HB LEU 50 HB2 LEU 50 0.878 5.148 0.672 348 2HB LEU 50 HB1 LEU 50 1.156 6.864 0.406 349 HG LEU 50 HG LEU 50 0.809 7.133 2.945 350 1HD1 LEU 50 HD13 LEU 50 -0.081 4.636 2.927 351 2HD1 LEU 50 HD12 LEU 50 1.635 4.257 3.075 352 3HD1 LEU 50 HD11 LEU 50 0.842 5.245 4.302 353 1HD2 LEU 50 HD21 LEU 50 3.071 6.134 1.375 354 2HD2 LEU 50 HD23 LEU 50 3.014 7.442 2.556 355 3HD2 LEU 50 HD22 LEU 50 3.212 5.775 3.096 356 H SER 51 HN SER 51 -1.165 6.170 3.533 357 HA SER 51 HA SER 51 -2.081 8.956 3.864 358 1HB SER 51 HB2 SER 51 -3.242 8.125 5.721 359 2HB SER 51 HB1 SER 51 -3.592 6.951 4.546 360 HG SER 51 HG SER 51 -2.607 6.618 6.874 361 H HIS 52 HN HIS 52 -0.298 6.319 5.336 362 HA HIS 52 HA HIS 52 2.024 7.897 6.013 363 1HB HIS 52 HB2 HIS 52 1.795 7.860 8.443 364 2HB HIS 52 HB1 HIS 52 0.383 8.677 7.763 365 HD1 HIS 52 HD1 HIS 52 0.289 7.161 10.532 366 HD2 HIS 52 HD2 HIS 52 -0.922 5.553 6.874 367 HE1 HIS 52 HE1 HIS 52 -1.320 5.270 11.056 368 H PHE 53 HN PHE 53 3.727 6.477 6.756 369 HA PHE 53 HA PHE 53 3.302 3.685 6.084 370 1HB PHE 53 HB2 PHE 53 5.650 5.167 7.279 371 2HB PHE 53 HB1 PHE 53 5.666 3.435 6.943 372 HD1 PHE 53 HD2 PHE 53 5.438 6.799 5.447 373 HD2 PHE 53 HD1 PHE 53 5.714 2.584 4.677 374 HE1 PHE 53 HE2 PHE 53 5.923 7.267 3.067 375 HE2 PHE 53 HE1 PHE 53 6.206 3.051 2.291 376 HZ PHE 53 HZ PHE 53 6.309 5.395 1.484 377 H GLY 54 HN GLY 54 2.198 2.409 7.433 378 1HA GLY 54 HA2 GLY 54 2.743 1.217 9.679 379 2HA GLY 54 HA1 GLY 54 2.396 2.783 10.347 380 H LYS 55 HN LYS 55 0.679 1.139 11.323 381 HA LYS 55 HA LYS 55 -1.653 0.762 9.658 382 1HB LYS 55 HB2 LYS 55 -1.176 -0.984 11.220 383 2HB LYS 55 HB1 LYS 55 -0.847 0.176 12.500 384 1HG LYS 55 HG2 LYS 55 -2.947 0.408 13.050 385 2HG LYS 55 HG1 LYS 55 -3.460 0.519 11.377 386 1HD LYS 55 HD2 LYS 55 -3.660 -1.821 11.141 387 2HD LYS 55 HD1 LYS 55 -2.652 -2.131 12.555 388 1HE LYS 55 HE2 LYS 55 -4.969 -0.541 13.273 389 2HE LYS 55 HE1 LYS 55 -5.457 -2.041 12.485 390 1HZ LYS 55 HZ2 LYS 55 -3.976 -3.237 14.021 391 2HZ LYS 55 HZ1 LYS 55 -3.650 -1.777 14.825 392 3HZ LYS 55 HZ3 LYS 55 -5.222 -2.412 14.828 393 H CYS 56 HN CYS 56 -3.660 1.904 10.140 394 HA CYS 56 HA CYS 56 -3.341 4.665 10.863 395 1HB CYS 56 HB2 CYS 56 -5.565 2.890 10.078 396 2HB CYS 56 HB1 CYS 56 -6.032 4.231 11.124 No H/Q in entry = 396 Start of MODEL 31 Raw file had 401 H/Q atoms Start of MODEL 31 1 1H LEU 1 HT3 LEU 1 4.011 18.217 3.141 2 2H LEU 1 HT2 LEU 1 4.515 18.914 1.677 3 3H LEU 1 HT1 LEU 1 2.896 18.441 1.882 4 HA LEU 1 HA LEU 1 3.418 16.170 1.824 5 1HB LEU 1 HB2 LEU 1 4.398 17.965 -0.251 6 2HB LEU 1 HB1 LEU 1 5.294 16.445 -0.230 7 HG LEU 1 HG LEU 1 3.196 16.443 -1.670 8 1HD1 LEU 1 HD13 LEU 1 3.900 14.519 0.487 9 2HD1 LEU 1 HD12 LEU 1 2.343 14.276 -0.304 10 3HD1 LEU 1 HD11 LEU 1 3.826 14.274 -1.258 11 1HD2 LEU 1 HD22 LEU 1 1.995 17.736 0.326 12 2HD2 LEU 1 HD21 LEU 1 1.089 16.639 -0.715 13 3HD2 LEU 1 HD23 LEU 1 1.644 16.096 0.869 14 H ALA 2 HN ALA 2 4.556 15.265 3.544 15 HA ALA 2 HA ALA 2 7.437 15.800 3.836 16 1HB ALA 2 HB2 ALA 2 5.304 14.657 5.478 17 2HB ALA 2 HB1 ALA 2 6.790 13.711 5.553 18 3HB ALA 2 HB3 ALA 2 6.812 15.423 5.977 19 H ALA 3 HN ALA 3 6.915 14.642 1.358 20 HA ALA 3 HA ALA 3 7.446 12.786 0.013 21 1HB ALA 3 HB3 ALA 3 9.582 13.391 1.703 22 2HB ALA 3 HB2 ALA 3 9.392 11.645 1.862 23 3HB ALA 3 HB1 ALA 3 9.649 12.363 0.272 24 H VAL 4 HN VAL 4 5.183 12.229 1.415 25 HA VAL 4 HA VAL 4 5.638 9.496 2.536 26 HB VAL 4 HB VAL 4 3.285 11.375 2.909 27 1HG1 VAL 4 HG13 VAL 4 2.806 8.876 2.945 28 2HG1 VAL 4 HG12 VAL 4 3.878 8.775 4.342 29 3HG1 VAL 4 HG11 VAL 4 2.406 9.740 4.430 30 1HG2 VAL 4 HG21 VAL 4 5.747 11.577 4.069 31 2HG2 VAL 4 HG23 VAL 4 4.251 12.076 4.857 32 3HG2 VAL 4 HG22 VAL 4 4.941 10.490 5.200 33 H SER 5 HN SER 5 5.766 8.856 0.169 34 HA SER 5 HA SER 5 3.109 7.955 -0.702 35 1HB SER 5 HB2 SER 5 4.082 10.344 -1.761 36 2HB SER 5 HB1 SER 5 4.503 9.142 -2.977 37 HG SER 5 HG SER 5 2.098 10.180 -2.349 38 H VAL 6 HN VAL 6 3.432 6.608 -2.823 39 HA VAL 6 HA VAL 6 6.155 5.481 -3.062 40 HB VAL 6 HB VAL 6 4.804 4.263 -1.228 41 1HG1 VAL 6 HG13 VAL 6 2.908 4.142 -3.265 42 2HG1 VAL 6 HG12 VAL 6 3.579 2.512 -3.205 43 3HG1 VAL 6 HG11 VAL 6 2.873 3.229 -1.756 44 1HG2 VAL 6 HG23 VAL 6 6.811 3.450 -2.809 45 2HG2 VAL 6 HG22 VAL 6 6.054 2.381 -1.627 46 3HG2 VAL 6 HG21 VAL 6 5.577 2.300 -3.324 47 H ASP 7 HN ASP 7 5.876 3.501 -4.746 48 HA ASP 7 HA ASP 7 4.177 4.566 -6.968 49 1HB ASP 7 HB2 ASP 7 6.490 4.781 -7.578 50 2HB ASP 7 HB1 ASP 7 6.855 3.150 -7.013 51 H CYS 8 HN CYS 8 2.858 3.078 -8.070 52 HA CYS 8 HA CYS 8 3.089 0.207 -7.368 53 1HB CYS 8 HB2 CYS 8 0.449 1.641 -7.052 54 2HB CYS 8 HB1 CYS 8 0.876 0.014 -6.521 55 H SER 9 HN SER 9 3.693 1.119 -9.843 56 HA SER 9 HA SER 9 1.263 0.991 -11.522 57 1HB SER 9 HB2 SER 9 2.906 2.613 -12.209 58 2HB SER 9 HB1 SER 9 4.195 1.415 -12.159 59 HG SER 9 HG SER 9 1.905 1.241 -13.829 60 H GLU 10 HN GLU 10 2.302 -1.352 -9.929 61 HA GLU 10 HA GLU 10 2.346 -3.275 -12.200 62 1HB GLU 10 HB2 GLU 10 4.201 -3.629 -9.845 63 2HB GLU 10 HB1 GLU 10 4.244 -4.449 -11.406 64 1HG GLU 10 HG2 GLU 10 5.975 -2.852 -11.573 65 2HG GLU 10 HG1 GLU 10 4.622 -2.085 -12.403 66 H TYR 11 HN TYR 11 0.402 -2.423 -10.019 67 HA TYR 11 HA TYR 11 0.091 -5.045 -8.674 68 1HB TYR 11 HB2 TYR 11 -0.721 -2.231 -7.925 69 2HB TYR 11 HB1 TYR 11 -1.375 -3.636 -7.092 70 HD1 TYR 11 HD2 TYR 11 1.695 -1.729 -7.848 71 HD2 TYR 11 HD1 TYR 11 0.019 -5.004 -5.633 72 HE1 TYR 11 HE2 TYR 11 3.773 -1.885 -6.506 73 HE2 TYR 11 HE1 TYR 11 2.102 -5.163 -4.291 74 HH TYR 11 HH TYR 11 4.940 -3.229 -5.078 75 HA PRO 12 HA PRO 12 -1.795 -5.383 -7.223 76 1HB PRO 12 HB2 PRO 12 -3.199 -7.747 -7.306 77 2HB PRO 12 HB1 PRO 12 -3.936 -6.184 -6.905 78 1HG PRO 12 HG2 PRO 12 -4.086 -7.734 -9.462 79 2HG PRO 12 HG1 PRO 12 -5.281 -6.642 -8.742 80 1HD PRO 12 HD2 PRO 12 -3.557 -5.952 -10.843 81 2HD PRO 12 HD1 PRO 12 -4.415 -4.821 -9.817 82 H LYS 13 HN LYS 13 -1.313 -7.917 -6.534 83 HA LYS 13 HA LYS 13 0.638 -8.997 -8.525 84 1HB LYS 13 HB2 LYS 13 1.190 -7.770 -6.011 85 2HB LYS 13 HB1 LYS 13 1.518 -9.491 -5.846 86 1HG LYS 13 HG2 LYS 13 2.764 -9.239 -8.118 87 2HG LYS 13 HG1 LYS 13 2.753 -7.515 -7.751 88 1HD LYS 13 HD2 LYS 13 3.602 -8.466 -5.371 89 2HD LYS 13 HD1 LYS 13 4.246 -9.720 -6.432 90 1HE LYS 13 HE2 LYS 13 4.732 -7.169 -7.645 91 2HE LYS 13 HE1 LYS 13 5.294 -7.111 -5.974 92 1HZ LYS 13 HZ2 LYS 13 5.939 -9.396 -7.730 93 2HZ LYS 13 HZ1 LYS 13 6.889 -7.987 -7.738 94 3HZ LYS 13 HZ3 LYS 13 6.727 -8.891 -6.312 95 HA PRO 14 HA PRO 14 -1.426 -12.789 -7.561 96 1HB PRO 14 HB2 PRO 14 0.428 -14.492 -8.661 97 2HB PRO 14 HB1 PRO 14 -0.713 -13.533 -9.620 98 1HG PRO 14 HG2 PRO 14 2.208 -13.109 -9.196 99 2HG PRO 14 HG1 PRO 14 1.192 -12.629 -10.564 100 1HD PRO 14 HD2 PRO 14 2.099 -10.926 -8.525 101 2HD PRO 14 HD1 PRO 14 0.804 -10.563 -9.648 102 H ALA 15 HN ALA 15 0.911 -11.619 -5.763 103 HA ALA 15 HA ALA 15 0.790 -13.482 -3.660 104 1HB ALA 15 HB2 ALA 15 2.456 -14.419 -5.761 105 2HB ALA 15 HB1 ALA 15 3.530 -13.904 -4.459 106 3HB ALA 15 HB3 ALA 15 2.278 -15.107 -4.147 107 H CYS 16 HN CYS 16 1.715 -12.491 -1.831 108 HA CYS 16 HA CYS 16 3.679 -10.314 -2.371 109 1HB CYS 16 HB2 CYS 16 1.355 -9.980 -0.459 110 2HB CYS 16 HB1 CYS 16 2.522 -8.768 -0.961 111 H THR 17 HN THR 17 5.440 -10.680 -1.162 112 HA THR 17 HA THR 17 5.229 -12.244 1.340 113 HB THR 17 HB THR 17 7.745 -11.802 1.435 114 HG1 THR 17 HG1 THR 17 8.603 -11.133 -0.611 115 1HG2 THR 17 HG23 THR 17 6.444 -13.821 0.333 116 2HG2 THR 17 HG22 THR 17 7.048 -13.130 -1.173 117 3HG2 THR 17 HG21 THR 17 8.181 -13.647 0.076 118 H LEU 18 HN LEU 18 7.642 -10.003 1.745 119 HA LEU 18 HA LEU 18 7.773 -8.151 3.111 120 1HB LEU 18 HB2 LEU 18 5.270 -7.698 1.531 121 2HB LEU 18 HB1 LEU 18 5.720 -6.573 2.814 122 HG LEU 18 HG LEU 18 8.098 -7.003 1.425 123 1HD1 LEU 18 HD12 LEU 18 5.909 -7.627 -0.299 124 2HD1 LEU 18 HD11 LEU 18 6.582 -6.082 -0.819 125 3HD1 LEU 18 HD13 LEU 18 7.619 -7.504 -0.714 126 1HD2 LEU 18 HD22 LEU 18 7.127 -4.891 2.422 127 2HD2 LEU 18 HD21 LEU 18 7.876 -4.670 0.840 128 3HD2 LEU 18 HD23 LEU 18 6.122 -4.754 0.980 129 H GLU 19 HN GLU 19 7.746 -9.187 4.989 130 HA GLU 19 HA GLU 19 5.759 -10.500 6.393 131 1HB GLU 19 HB2 GLU 19 7.449 -8.457 7.832 132 2HB GLU 19 HB1 GLU 19 6.935 -10.049 8.391 133 1HG GLU 19 HG2 GLU 19 9.021 -10.690 7.748 134 2HG GLU 19 HG1 GLU 19 8.316 -10.716 6.131 135 H TYR 20 HN TYR 20 5.070 -9.014 8.758 136 HA TYR 20 HA TYR 20 2.845 -7.540 7.604 137 1HB TYR 20 HB2 TYR 20 2.803 -8.968 9.759 138 2HB TYR 20 HB1 TYR 20 3.466 -7.532 10.543 139 HD1 TYR 20 HD2 TYR 20 1.024 -7.798 7.705 140 HD2 TYR 20 HD1 TYR 20 1.683 -6.610 11.784 141 HE1 TYR 20 HE2 TYR 20 -1.224 -6.753 7.757 142 HE2 TYR 20 HE1 TYR 20 -0.569 -5.572 11.839 143 HH TYR 20 HH TYR 20 -2.580 -5.382 8.930 144 H ARG 21 HN ARG 21 3.907 -5.842 6.536 145 HA ARG 21 HA ARG 21 4.828 -3.627 8.335 146 1HB ARG 21 HB2 ARG 21 5.455 -3.638 5.400 147 2HB ARG 21 HB1 ARG 21 6.394 -2.971 6.737 148 1HG ARG 21 HG2 ARG 21 6.807 -5.377 7.481 149 2HG ARG 21 HG1 ARG 21 6.129 -5.878 5.933 150 1HD ARG 21 HD2 ARG 21 8.524 -5.763 5.673 151 2HD ARG 21 HD1 ARG 21 7.830 -4.397 4.802 152 HE ARG 21 HE ARG 21 8.668 -3.866 7.582 153 1HH1 ARG 21 HH21 ARG 21 9.856 -4.229 4.403 154 2HH1 ARG 21 HH22 ARG 21 10.819 -2.789 4.439 155 1HH2 ARG 21 HH11 ARG 21 9.689 -1.793 7.561 156 2HH2 ARG 21 HH12 ARG 21 10.727 -1.413 6.227 157 HA PRO 22 HA PRO 22 0.633 -2.927 6.501 158 1HB PRO 22 HB2 PRO 22 -0.262 -1.592 8.756 159 2HB PRO 22 HB1 PRO 22 -0.409 -3.350 8.479 160 1HG PRO 22 HG2 PRO 22 1.533 -1.842 10.192 161 2HG PRO 22 HG1 PRO 22 0.852 -3.460 10.429 162 1HD PRO 22 HD2 PRO 22 3.417 -2.999 9.498 163 2HD PRO 22 HD1 PRO 22 2.491 -4.477 9.156 164 H LEU 23 HN LEU 23 0.257 -1.271 5.148 165 HA LEU 23 HA LEU 23 1.307 1.415 5.921 166 1HB LEU 23 HB2 LEU 23 0.519 0.105 3.304 167 2HB LEU 23 HB1 LEU 23 0.708 1.852 3.435 168 HG LEU 23 HG LEU 23 3.017 1.281 4.509 169 1HD1 LEU 23 HD11 LEU 23 2.279 -1.233 4.469 170 2HD1 LEU 23 HD13 LEU 23 2.746 -1.152 2.779 171 3HD1 LEU 23 HD12 LEU 23 3.935 -0.825 4.031 172 1HD2 LEU 23 HD23 LEU 23 2.527 2.310 2.235 173 2HD2 LEU 23 HD22 LEU 23 4.042 1.414 2.347 174 3HD2 LEU 23 HD21 LEU 23 2.639 0.682 1.569 175 H CYS 24 HN CYS 24 -0.430 3.233 5.572 176 HA CYS 24 HA CYS 24 -3.181 2.070 5.645 177 1HB CYS 24 HB2 CYS 24 -1.996 2.919 7.946 178 2HB CYS 24 HB1 CYS 24 -2.817 4.388 7.436 179 H GLY 25 HN GLY 25 -4.646 3.143 4.437 180 1HA GLY 25 HA2 GLY 25 -3.760 5.399 2.848 181 2HA GLY 25 HA1 GLY 25 -5.210 4.620 2.697 182 H SER 26 HN SER 26 -5.139 7.305 2.486 183 HA SER 26 HA SER 26 -5.485 8.775 4.909 184 1HB SER 26 HB2 SER 26 -5.041 9.737 2.615 185 2HB SER 26 HB1 SER 26 -6.721 9.396 2.210 186 HG SER 26 HG SER 26 -5.669 11.428 3.642 187 H ASP 27 HN ASP 27 -7.688 6.715 3.130 188 HA ASP 27 HA ASP 27 -10.056 7.836 4.467 189 1HB ASP 27 HB2 ASP 27 -11.281 6.029 3.322 190 2HB ASP 27 HB1 ASP 27 -10.250 6.900 2.186 191 H ASN 28 HN ASN 28 -7.596 6.185 5.671 192 HA ASN 28 HA ASN 28 -7.369 5.008 7.685 193 1HB ASN 28 HB2 ASN 28 -9.495 6.261 8.344 194 2HB ASN 28 HB1 ASN 28 -10.389 4.848 7.789 195 1HD2 ASN 28 HD22 ASN 28 -8.591 4.757 11.400 196 2HD2 ASN 28 HD21 ASN 28 -8.625 6.162 10.449 197 H LYS 29 HN LYS 29 -7.572 3.766 5.011 198 HA LYS 29 HA LYS 29 -8.768 1.131 5.729 199 1HB LYS 29 HB2 LYS 29 -8.356 0.594 3.286 200 2HB LYS 29 HB1 LYS 29 -9.518 1.889 3.567 201 1HG LYS 29 HG2 LYS 29 -7.729 3.560 3.181 202 2HG LYS 29 HG1 LYS 29 -6.589 2.255 2.863 203 1HD LYS 29 HD2 LYS 29 -9.168 2.464 1.317 204 2HD LYS 29 HD1 LYS 29 -7.738 3.374 0.827 205 1HE LYS 29 HE2 LYS 29 -6.511 1.445 0.342 206 2HE LYS 29 HE1 LYS 29 -7.506 0.431 1.388 207 1HZ LYS 29 HZ1 LYS 29 -8.546 1.718 -1.069 208 2HZ LYS 29 HZ3 LYS 29 -7.880 0.158 -1.059 209 3HZ LYS 29 HZ2 LYS 29 -9.274 0.491 -0.147 210 H THR 30 HN THR 30 -7.180 0.203 7.025 211 HA THR 30 HA THR 30 -4.361 0.421 6.445 212 HB THR 30 HB THR 30 -5.900 -1.514 8.197 213 HG1 THR 30 HG1 THR 30 -5.934 0.290 9.289 214 1HG2 THR 30 HG23 THR 30 -2.927 -1.133 7.765 215 2HG2 THR 30 HG22 THR 30 -3.591 -1.924 9.195 216 3HG2 THR 30 HG21 THR 30 -3.859 -2.622 7.597 217 H TYR 31 HN TYR 31 -3.309 -0.605 4.844 218 HA TYR 31 HA TYR 31 -4.491 -3.063 3.711 219 1HB TYR 31 HB2 TYR 31 -2.161 -2.296 2.284 220 2HB TYR 31 HB1 TYR 31 -3.810 -2.199 1.752 221 HD1 TYR 31 HD2 TYR 31 -1.149 -0.463 3.400 222 HD2 TYR 31 HD1 TYR 31 -5.011 -0.020 1.668 223 HE1 TYR 31 HE2 TYR 31 -0.914 2.034 3.406 224 HE2 TYR 31 HE1 TYR 31 -4.776 2.431 1.671 225 HH TYR 31 HH TYR 31 -3.081 4.078 1.720 226 H GLY 32 HN GLY 32 -3.511 -5.022 4.105 227 1HA GLY 32 HA2 GLY 32 -2.080 -5.783 6.166 228 2HA GLY 32 HA1 GLY 32 -1.691 -6.519 4.627 229 H ASN 33 HN ASN 33 -0.322 -4.606 3.301 230 HA ASN 33 HA ASN 33 1.568 -3.188 4.921 231 1HB ASN 33 HB2 ASN 33 3.553 -4.510 4.466 232 2HB ASN 33 HB1 ASN 33 2.363 -5.555 5.221 233 1HD2 ASN 33 HD22 ASN 33 3.624 -7.440 2.323 234 2HD2 ASN 33 HD21 ASN 33 4.212 -6.896 3.819 235 H LYS 34 HN LYS 34 3.625 -3.861 2.689 236 HA LYS 34 HA LYS 34 2.929 -1.610 1.085 237 1HB LYS 34 HB2 LYS 34 5.130 -1.728 0.709 238 2HB LYS 34 HB1 LYS 34 5.189 -3.275 1.530 239 1HG LYS 34 HG2 LYS 34 4.930 -4.487 -0.492 240 2HG LYS 34 HG1 LYS 34 4.381 -3.062 -1.374 241 1HD LYS 34 HD2 LYS 34 6.842 -2.263 -0.433 242 2HD LYS 34 HD1 LYS 34 7.110 -3.969 -0.790 243 1HE LYS 34 HE2 LYS 34 7.584 -2.656 -2.791 244 2HE LYS 34 HE1 LYS 34 6.124 -3.610 -3.057 245 1HZ LYS 34 HZ2 LYS 34 5.218 -1.297 -1.935 246 2HZ LYS 34 HZ1 LYS 34 6.450 -0.771 -2.980 247 3HZ LYS 34 HZ3 LYS 34 5.161 -1.693 -3.586 248 H CYS 35 HN CYS 35 3.280 -5.035 -0.001 249 HA CYS 35 HA CYS 35 2.186 -4.693 -2.527 250 1HB CYS 35 HB2 CYS 35 3.188 -6.809 -1.567 251 2HB CYS 35 HB1 CYS 35 1.629 -7.105 -0.797 252 H ASN 36 HN ASN 36 0.406 -5.278 0.506 253 HA ASN 36 HA ASN 36 -2.171 -5.360 -0.783 254 1HB ASN 36 HB2 ASN 36 -1.440 -4.673 2.076 255 2HB ASN 36 HB1 ASN 36 -3.081 -4.931 1.495 256 1HD2 ASN 36 HD22 ASN 36 -0.595 -8.211 1.714 257 2HD2 ASN 36 HD21 ASN 36 0.084 -6.668 1.657 258 H PHE 37 HN PHE 37 -0.129 -2.794 0.506 259 HA PHE 37 HA PHE 37 -2.171 -0.782 0.418 260 1HB PHE 37 HB2 PHE 37 -0.147 -0.339 1.649 261 2HB PHE 37 HB1 PHE 37 0.831 -0.460 0.346 262 HD1 PHE 37 HD1 PHE 37 -2.466 1.031 0.490 263 HD2 PHE 37 HD2 PHE 37 1.703 1.744 0.031 264 HE1 PHE 37 HE1 PHE 37 -2.984 3.386 -0.033 265 HE2 PHE 37 HE2 PHE 37 1.237 4.118 -0.545 266 HZ PHE 37 HZ PHE 37 -1.111 4.954 -0.582 267 H CYS 38 HN CYS 38 0.636 -1.081 -1.638 268 HA CYS 38 HA CYS 38 -0.016 0.575 -3.726 269 1HB CYS 38 HB2 CYS 38 1.488 -1.993 -3.557 270 2HB CYS 38 HB1 CYS 38 1.035 -1.436 -5.166 271 H ASN 39 HN ASN 39 -1.380 -2.609 -3.038 272 HA ASN 39 HA ASN 39 -2.863 -2.888 -5.479 273 1HB ASN 39 HB2 ASN 39 -3.380 -3.819 -2.635 274 2HB ASN 39 HB1 ASN 39 -4.496 -4.179 -3.952 275 1HD2 ASN 39 HD22 ASN 39 -1.908 -6.929 -3.591 276 2HD2 ASN 39 HD21 ASN 39 -2.933 -6.177 -2.467 277 H ALA 40 HN ALA 40 -3.833 -1.676 -2.285 278 HA ALA 40 HA ALA 40 -6.326 -0.564 -2.850 279 1HB ALA 40 HB3 ALA 40 -4.176 -0.092 -0.880 280 2HB ALA 40 HB2 ALA 40 -5.206 1.311 -1.157 281 3HB ALA 40 HB1 ALA 40 -5.917 -0.214 -0.629 282 H VAL 41 HN VAL 41 -3.185 0.502 -3.905 283 HA VAL 41 HA VAL 41 -4.103 3.192 -4.662 284 HB VAL 41 HB VAL 41 -1.510 1.666 -4.973 285 1HG1 VAL 41 HG11 VAL 41 -2.385 4.248 -6.244 286 2HG1 VAL 41 HG13 VAL 41 -0.697 4.020 -5.787 287 3HG1 VAL 41 HG12 VAL 41 -1.453 2.925 -6.943 288 1HG2 VAL 41 HG23 VAL 41 -2.285 2.788 -2.779 289 2HG2 VAL 41 HG22 VAL 41 -0.672 3.188 -3.367 290 3HG2 VAL 41 HG21 VAL 41 -2.005 4.316 -3.615 291 H VAL 42 HN VAL 42 -3.290 0.133 -6.295 292 HA VAL 42 HA VAL 42 -3.837 1.291 -8.927 293 HB VAL 42 HB VAL 42 -2.065 -0.295 -8.876 294 1HG1 VAL 42 HG13 VAL 42 -3.926 -1.780 -7.084 295 2HG1 VAL 42 HG12 VAL 42 -2.833 -2.734 -8.087 296 3HG1 VAL 42 HG11 VAL 42 -2.183 -1.549 -6.955 297 1HG2 VAL 42 HG21 VAL 42 -4.117 -0.577 -10.571 298 2HG2 VAL 42 HG23 VAL 42 -2.723 -1.659 -10.598 299 3HG2 VAL 42 HG22 VAL 42 -4.207 -2.152 -9.779 300 H GLU 43 HN GLU 43 -5.737 0.082 -6.451 301 HA GLU 43 HA GLU 43 -7.746 -1.169 -8.197 302 1HB GLU 43 HB2 GLU 43 -8.928 -1.350 -5.927 303 2HB GLU 43 HB1 GLU 43 -7.492 -2.307 -6.104 304 1HG GLU 43 HG2 GLU 43 -6.531 -1.214 -4.421 305 2HG GLU 43 HG1 GLU 43 -6.882 0.352 -5.153 306 H SER 44 HN SER 44 -6.925 1.832 -6.746 307 HA SER 44 HA SER 44 -9.675 2.894 -7.255 308 1HB SER 44 HB2 SER 44 -8.893 3.165 -4.944 309 2HB SER 44 HB1 SER 44 -7.434 3.966 -5.514 310 HG SER 44 HG SER 44 -9.158 5.394 -4.842 311 H ASN 45 HN ASN 45 -7.958 2.513 -9.455 312 HA ASN 45 HA ASN 45 -6.849 3.640 -11.187 313 1HB ASN 45 HB2 ASN 45 -7.959 5.922 -11.671 314 2HB ASN 45 HB1 ASN 45 -8.971 4.492 -11.784 315 1HD2 ASN 45 HD22 ASN 45 -9.856 7.351 -9.085 316 2HD2 ASN 45 HD21 ASN 45 -8.626 7.540 -10.239 317 H GLY 46 HN GLY 46 -5.340 3.750 -8.936 318 1HA GLY 46 HA2 GLY 46 -3.746 5.001 -7.759 319 2HA GLY 46 HA1 GLY 46 -3.406 5.646 -9.357 320 H THR 47 HN THR 47 -6.238 6.087 -7.257 321 HA THR 47 HA THR 47 -5.702 9.037 -7.343 322 HB THR 47 HB THR 47 -7.849 8.278 -8.421 323 HG1 THR 47 HG1 THR 47 -7.489 10.315 -7.157 324 1HG2 THR 47 HG23 THR 47 -7.952 6.609 -6.197 325 2HG2 THR 47 HG22 THR 47 -9.205 7.811 -5.887 326 3HG2 THR 47 HG21 THR 47 -9.244 6.855 -7.370 327 H LEU 48 HN LEU 48 -5.960 6.249 -5.368 328 HA LEU 48 HA LEU 48 -6.607 7.603 -2.897 329 1HB LEU 48 HB2 LEU 48 -7.161 5.314 -2.936 330 2HB LEU 48 HB1 LEU 48 -5.664 4.872 -3.746 331 HG LEU 48 HG LEU 48 -5.134 6.136 -1.203 332 1HD1 LEU 48 HD13 LEU 48 -7.091 3.890 -1.339 333 2HD1 LEU 48 HD12 LEU 48 -5.968 3.996 0.018 334 3HD1 LEU 48 HD11 LEU 48 -7.098 5.314 -0.299 335 1HD2 LEU 48 HD23 LEU 48 -4.148 4.052 -2.891 336 2HD2 LEU 48 HD22 LEU 48 -3.362 4.774 -1.487 337 3HD2 LEU 48 HD21 LEU 48 -4.417 3.374 -1.285 338 H THR 49 HN THR 49 -5.097 8.161 -1.270 339 HA THR 49 HA THR 49 -2.233 8.084 -2.109 340 HB THR 49 HB THR 49 -1.905 10.267 -1.436 341 HG1 THR 49 HG1 THR 49 -2.556 10.143 0.652 342 1HG2 THR 49 HG21 THR 49 -4.057 9.877 -3.067 343 2HG2 THR 49 HG23 THR 49 -4.789 10.832 -1.776 344 3HG2 THR 49 HG22 THR 49 -3.406 11.468 -2.667 345 H LEU 50 HN LEU 50 -0.758 7.569 -0.496 346 HA LEU 50 HA LEU 50 -1.685 5.899 1.624 347 1HB LEU 50 HB2 LEU 50 0.467 5.484 0.719 348 2HB LEU 50 HB1 LEU 50 0.947 7.168 0.838 349 HG LEU 50 HG LEU 50 0.818 6.881 3.373 350 1HD1 LEU 50 HD12 LEU 50 -0.547 4.751 3.205 351 2HD1 LEU 50 HD11 LEU 50 0.905 3.951 2.603 352 3HD1 LEU 50 HD13 LEU 50 0.880 4.621 4.234 353 1HD2 LEU 50 HD22 LEU 50 2.874 6.835 1.853 354 2HD2 LEU 50 HD21 LEU 50 3.051 6.068 3.432 355 3HD2 LEU 50 HD23 LEU 50 2.802 5.078 1.992 356 H SER 51 HN SER 51 -0.992 6.468 4.005 357 HA SER 51 HA SER 51 -1.376 9.373 4.518 358 1HB SER 51 HB2 SER 51 -3.135 7.195 5.285 359 2HB SER 51 HB1 SER 51 -2.443 7.940 6.687 360 HG SER 51 HG SER 51 -3.002 9.978 5.370 361 H HIS 52 HN HIS 52 -0.069 6.272 5.567 362 HA HIS 52 HA HIS 52 2.298 7.412 6.671 363 1HB HIS 52 HB2 HIS 52 1.910 7.202 9.044 364 2HB HIS 52 HB1 HIS 52 0.599 8.187 8.394 365 HD1 HIS 52 HD1 HIS 52 0.442 6.303 10.998 366 HD2 HIS 52 HD2 HIS 52 -1.067 5.402 7.210 367 HE1 HIS 52 HE1 HIS 52 -1.367 4.558 11.330 368 H PHE 53 HN PHE 53 3.765 5.727 7.125 369 HA PHE 53 HA PHE 53 2.926 3.089 6.236 370 1HB PHE 53 HB2 PHE 53 5.553 3.995 7.438 371 2HB PHE 53 HB1 PHE 53 5.248 2.448 6.649 372 HD1 PHE 53 HD2 PHE 53 5.301 6.128 6.104 373 HD2 PHE 53 HD1 PHE 53 5.239 2.245 4.269 374 HE1 PHE 53 HE2 PHE 53 5.727 7.167 3.895 375 HE2 PHE 53 HE1 PHE 53 5.663 3.285 2.057 376 HZ PHE 53 HZ PHE 53 5.908 5.746 1.871 377 H GLY 54 HN GLY 54 1.692 1.955 7.598 378 1HA GLY 54 HA2 GLY 54 2.435 0.506 9.738 379 2HA GLY 54 HA1 GLY 54 2.049 2.034 10.484 380 H LYS 55 HN LYS 55 0.473 0.321 11.413 381 HA LYS 55 HA LYS 55 -1.956 0.023 9.750 382 1HB LYS 55 HB2 LYS 55 -2.630 -0.912 12.266 383 2HB LYS 55 HB1 LYS 55 -2.040 -1.911 10.942 384 1HG LYS 55 HG2 LYS 55 0.239 -1.731 11.745 385 2HG LYS 55 HG1 LYS 55 -0.241 -0.553 12.967 386 1HD LYS 55 HD2 LYS 55 -1.942 -2.617 13.534 387 2HD LYS 55 HD1 LYS 55 -0.514 -3.493 12.979 388 1HE LYS 55 HE2 LYS 55 0.433 -3.137 14.988 389 2HE LYS 55 HE1 LYS 55 0.433 -1.409 14.641 390 1HZ LYS 55 HZ1 LYS 55 -2.129 -1.867 15.334 391 2HZ LYS 55 HZ3 LYS 55 -1.303 -2.938 16.358 392 3HZ LYS 55 HZ2 LYS 55 -0.930 -1.281 16.385 393 H CYS 56 HN CYS 56 -3.640 1.441 9.932 394 HA CYS 56 HA CYS 56 -3.484 3.904 11.204 395 1HB CYS 56 HB2 CYS 56 -5.847 2.196 10.455 396 2HB CYS 56 HB1 CYS 56 -6.086 3.744 11.268 No H/Q in entry = 396 Start of MODEL 32 Raw file had 401 H/Q atoms Start of MODEL 32 1 1H LEU 1 HT1 LEU 1 12.844 4.698 4.244 2 2H LEU 1 HT3 LEU 1 12.215 3.933 2.868 3 3H LEU 1 HT2 LEU 1 13.789 4.570 2.837 4 HA LEU 1 HA LEU 1 13.106 6.696 2.563 5 1HB LEU 1 HB2 LEU 1 10.676 5.160 1.589 6 2HB LEU 1 HB1 LEU 1 11.199 6.749 1.029 7 HG LEU 1 HG LEU 1 13.334 4.751 0.894 8 1HD1 LEU 1 HD13 LEU 1 10.764 4.331 -0.656 9 2HD1 LEU 1 HD12 LEU 1 12.309 3.626 -1.129 10 3HD1 LEU 1 HD11 LEU 1 11.571 3.179 0.408 11 1HD2 LEU 1 HD21 LEU 1 13.383 6.988 -0.170 12 2HD2 LEU 1 HD23 LEU 1 13.545 5.705 -1.369 13 3HD2 LEU 1 HD22 LEU 1 12.002 6.536 -1.170 14 H ALA 2 HN ALA 2 12.471 8.194 4.040 15 HA ALA 2 HA ALA 2 10.112 7.574 5.751 16 1HB ALA 2 HB1 ALA 2 12.584 9.196 6.083 17 2HB ALA 2 HB3 ALA 2 11.124 9.817 6.856 18 3HB ALA 2 HB2 ALA 2 11.719 8.208 7.261 19 H ALA 3 HN ALA 3 8.931 8.133 3.578 20 HA ALA 3 HA ALA 3 8.077 10.963 3.809 21 1HB ALA 3 HB1 ALA 3 9.876 10.593 1.955 22 2HB ALA 3 HB3 ALA 3 8.571 9.801 1.073 23 3HB ALA 3 HB2 ALA 3 8.417 11.494 1.544 24 H VAL 4 HN VAL 4 6.214 11.096 1.849 25 HA VAL 4 HA VAL 4 4.467 8.721 2.372 26 HB VAL 4 HB VAL 4 3.502 11.545 1.865 27 1HG1 VAL 4 HG11 VAL 4 2.100 9.307 1.617 28 2HG1 VAL 4 HG13 VAL 4 2.030 9.416 3.376 29 3HG1 VAL 4 HG12 VAL 4 1.392 10.729 2.385 30 1HG2 VAL 4 HG21 VAL 4 4.942 11.345 3.942 31 2HG2 VAL 4 HG23 VAL 4 3.273 11.828 4.251 32 3HG2 VAL 4 HG22 VAL 4 3.780 10.165 4.551 33 H SER 5 HN SER 5 4.896 7.639 0.425 34 HA SER 5 HA SER 5 3.402 8.328 -1.867 35 1HB SER 5 HB2 SER 5 5.677 9.947 -1.676 36 2HB SER 5 HB1 SER 5 6.123 8.703 -2.840 37 HG SER 5 HG SER 5 4.710 9.485 -4.199 38 H VAL 6 HN VAL 6 3.013 6.204 -2.332 39 HA VAL 6 HA VAL 6 5.389 4.400 -2.579 40 HB VAL 6 HB VAL 6 2.848 2.995 -2.378 41 1HG1 VAL 6 HG12 VAL 6 5.533 2.615 -1.748 42 2HG1 VAL 6 HG11 VAL 6 4.741 2.709 -0.175 43 3HG1 VAL 6 HG13 VAL 6 4.211 1.514 -1.359 44 1HG2 VAL 6 HG22 VAL 6 3.593 4.934 -0.171 45 2HG2 VAL 6 HG21 VAL 6 2.047 4.800 -1.008 46 3HG2 VAL 6 HG23 VAL 6 2.564 3.528 0.098 47 H ASP 7 HN ASP 7 5.665 3.366 -4.526 48 HA ASP 7 HA ASP 7 3.807 4.111 -6.708 49 1HB ASP 7 HB2 ASP 7 6.370 4.242 -6.878 50 2HB ASP 7 HB1 ASP 7 6.339 2.481 -6.971 51 H CYS 8 HN CYS 8 2.455 2.636 -7.699 52 HA CYS 8 HA CYS 8 2.804 -0.242 -7.038 53 1HB CYS 8 HB2 CYS 8 0.092 1.075 -6.881 54 2HB CYS 8 HB1 CYS 8 0.578 -0.507 -6.269 55 H SER 9 HN SER 9 3.492 0.761 -9.484 56 HA SER 9 HA SER 9 1.164 0.493 -11.287 57 1HB SER 9 HB2 SER 9 3.390 2.047 -11.461 58 2HB SER 9 HB1 SER 9 3.895 0.664 -12.428 59 HG SER 9 HG SER 9 1.368 1.889 -12.757 60 H GLU 10 HN GLU 10 2.656 -1.704 -9.630 61 HA GLU 10 HA GLU 10 3.053 -3.607 -11.909 62 1HB GLU 10 HB2 GLU 10 4.318 -4.953 -10.124 63 2HB GLU 10 HB1 GLU 10 5.096 -3.470 -10.677 64 1HG GLU 10 HG2 GLU 10 3.246 -3.039 -8.439 65 2HG GLU 10 HG1 GLU 10 4.594 -4.104 -8.035 66 H TYR 11 HN TYR 11 1.087 -2.772 -9.274 67 HA TYR 11 HA TYR 11 0.122 -5.420 -8.634 68 1HB TYR 11 HB2 TYR 11 -0.857 -2.629 -7.964 69 2HB TYR 11 HB1 TYR 11 -1.459 -4.103 -7.212 70 HD1 TYR 11 HD2 TYR 11 1.452 -1.875 -7.593 71 HD2 TYR 11 HD1 TYR 11 -0.086 -5.387 -5.658 72 HE1 TYR 11 HE2 TYR 11 3.395 -1.875 -6.057 73 HE2 TYR 11 HE1 TYR 11 1.864 -5.386 -4.120 74 HH TYR 11 HH TYR 11 3.903 -4.506 -3.742 75 HA PRO 12 HA PRO 12 -2.048 -5.728 -7.673 76 1HB PRO 12 HB2 PRO 12 -3.516 -7.982 -8.235 77 2HB PRO 12 HB1 PRO 12 -4.242 -6.397 -7.915 78 1HG PRO 12 HG2 PRO 12 -3.895 -7.811 -10.529 79 2HG PRO 12 HG1 PRO 12 -5.146 -6.659 -10.031 80 1HD PRO 12 HD2 PRO 12 -2.918 -6.030 -11.627 81 2HD PRO 12 HD1 PRO 12 -3.949 -4.884 -10.818 82 H LYS 13 HN LYS 13 -1.664 -8.181 -6.932 83 HA LYS 13 HA LYS 13 0.310 -9.536 -8.688 84 1HB LYS 13 HB2 LYS 13 0.852 -8.631 -5.843 85 2HB LYS 13 HB1 LYS 13 1.904 -9.684 -6.783 86 1HG LYS 13 HG2 LYS 13 1.542 -7.596 -8.519 87 2HG LYS 13 HG1 LYS 13 1.530 -6.770 -6.964 88 1HD LYS 13 HD2 LYS 13 3.687 -7.586 -6.390 89 2HD LYS 13 HD1 LYS 13 3.653 -8.798 -7.670 90 1HE LYS 13 HE2 LYS 13 3.250 -6.206 -8.837 91 2HE LYS 13 HE1 LYS 13 4.686 -6.156 -7.813 92 1HZ LYS 13 HZ2 LYS 13 5.032 -8.489 -9.038 93 2HZ LYS 13 HZ1 LYS 13 4.200 -7.645 -10.256 94 3HZ LYS 13 HZ3 LYS 13 5.649 -7.022 -9.634 95 HA PRO 14 HA PRO 14 -1.944 -12.923 -6.905 96 1HB PRO 14 HB2 PRO 14 -0.514 -14.924 -8.130 97 2HB PRO 14 HB1 PRO 14 -1.744 -13.950 -8.953 98 1HG PRO 14 HG2 PRO 14 1.218 -13.827 -9.200 99 2HG PRO 14 HG1 PRO 14 -0.024 -13.338 -10.363 100 1HD PRO 14 HD2 PRO 14 1.483 -11.619 -8.715 101 2HD PRO 14 HD1 PRO 14 0.065 -11.167 -9.632 102 H ALA 15 HN ALA 15 0.798 -11.826 -5.775 103 HA ALA 15 HA ALA 15 0.964 -13.565 -3.519 104 1HB ALA 15 HB3 ALA 15 2.551 -14.337 -5.865 105 2HB ALA 15 HB2 ALA 15 3.529 -14.118 -4.414 106 3HB ALA 15 HB1 ALA 15 2.185 -15.259 -4.407 107 H CYS 16 HN CYS 16 2.059 -12.420 -1.904 108 HA CYS 16 HA CYS 16 3.992 -10.347 -2.794 109 1HB CYS 16 HB2 CYS 16 1.525 -9.820 -1.117 110 2HB CYS 16 HB1 CYS 16 2.892 -8.719 -1.190 111 H THR 17 HN THR 17 5.793 -10.697 -1.657 112 HA THR 17 HA THR 17 5.783 -12.075 0.913 113 HB THR 17 HB THR 17 8.219 -11.189 0.958 114 HG1 THR 17 HG1 THR 17 8.640 -10.826 -1.509 115 1HG2 THR 17 HG23 THR 17 6.965 -13.247 -0.728 116 2HG2 THR 17 HG22 THR 17 8.547 -12.731 -1.313 117 3HG2 THR 17 HG21 THR 17 8.376 -13.359 0.325 118 H LEU 18 HN LEU 18 7.791 -9.385 1.095 119 HA LEU 18 HA LEU 18 7.633 -7.447 2.361 120 1HB LEU 18 HB2 LEU 18 4.850 -7.689 1.253 121 2HB LEU 18 HB1 LEU 18 5.390 -6.296 2.194 122 HG LEU 18 HG LEU 18 7.162 -7.143 -0.029 123 1HD1 LEU 18 HD11 LEU 18 4.480 -5.802 -0.494 124 2HD1 LEU 18 HD13 LEU 18 5.760 -5.948 -1.698 125 3HD1 LEU 18 HD12 LEU 18 4.961 -7.394 -1.081 126 1HD2 LEU 18 HD22 LEU 18 6.174 -4.576 1.217 127 2HD2 LEU 18 HD21 LEU 18 7.822 -5.202 1.155 128 3HD2 LEU 18 HD23 LEU 18 7.064 -4.570 -0.307 129 H GLU 19 HN GLU 19 8.062 -8.472 4.267 130 HA GLU 19 HA GLU 19 6.511 -10.024 5.942 131 1HB GLU 19 HB2 GLU 19 8.217 -7.663 6.795 132 2HB GLU 19 HB1 GLU 19 7.678 -8.962 7.861 133 1HG GLU 19 HG2 GLU 19 9.343 -10.303 7.164 134 2HG GLU 19 HG1 GLU 19 8.895 -10.061 5.476 135 H TYR 20 HN TYR 20 5.606 -8.896 8.242 136 HA TYR 20 HA TYR 20 3.217 -7.552 7.285 137 1HB TYR 20 HB2 TYR 20 3.294 -9.172 9.246 138 2HB TYR 20 HB1 TYR 20 3.998 -7.853 10.186 139 HD1 TYR 20 HD2 TYR 20 1.380 -7.781 7.503 140 HD2 TYR 20 HD1 TYR 20 2.301 -7.114 11.648 141 HE1 TYR 20 HE2 TYR 20 -0.871 -6.794 7.838 142 HE2 TYR 20 HE1 TYR 20 0.049 -6.131 11.986 143 HH TYR 20 HH TYR 20 -1.843 -5.019 9.654 144 H ARG 21 HN ARG 21 3.946 -5.638 6.402 145 HA ARG 21 HA ARG 21 4.662 -3.523 8.389 146 1HB ARG 21 HB2 ARG 21 5.499 -3.265 5.517 147 2HB ARG 21 HB1 ARG 21 6.262 -2.605 6.963 148 1HG ARG 21 HG2 ARG 21 6.577 -5.235 7.476 149 2HG ARG 21 HG1 ARG 21 6.577 -5.288 5.712 150 1HD ARG 21 HD2 ARG 21 8.867 -4.991 6.545 151 2HD ARG 21 HD1 ARG 21 8.345 -3.547 5.678 152 HE ARG 21 HE ARG 21 7.759 -2.692 8.085 153 1HH1 ARG 21 HH11 ARG 21 8.673 -4.117 10.107 154 2HH1 ARG 21 HH12 ARG 21 10.400 -3.989 10.173 155 1HH2 ARG 21 HH21 ARG 21 10.701 -2.834 6.916 156 2HH2 ARG 21 HH22 ARG 21 11.548 -3.263 8.365 157 HA PRO 22 HA PRO 22 0.556 -2.855 6.434 158 1HB PRO 22 HB2 PRO 22 -0.408 -1.502 8.659 159 2HB PRO 22 HB1 PRO 22 -0.506 -3.269 8.414 160 1HG PRO 22 HG2 PRO 22 1.368 -1.683 10.131 161 2HG PRO 22 HG1 PRO 22 0.726 -3.316 10.383 162 1HD PRO 22 HD2 PRO 22 3.295 -2.791 9.481 163 2HD PRO 22 HD1 PRO 22 2.422 -4.308 9.169 164 H LEU 23 HN LEU 23 -0.112 -1.111 5.236 165 HA LEU 23 HA LEU 23 1.017 1.544 6.006 166 1HB LEU 23 HB2 LEU 23 0.456 0.402 3.267 167 2HB LEU 23 HB1 LEU 23 0.828 2.103 3.566 168 HG LEU 23 HG LEU 23 2.728 0.448 4.958 169 1HD1 LEU 23 HD11 LEU 23 1.835 -0.571 2.433 170 2HD1 LEU 23 HD13 LEU 23 3.508 -0.037 2.289 171 3HD1 LEU 23 HD12 LEU 23 3.065 -1.229 3.513 172 1HD2 LEU 23 HD23 LEU 23 2.873 2.403 2.652 173 2HD2 LEU 23 HD22 LEU 23 3.172 2.739 4.357 174 3HD2 LEU 23 HD21 LEU 23 4.294 1.725 3.449 175 H CYS 24 HN CYS 24 -0.632 2.723 6.879 176 HA CYS 24 HA CYS 24 -3.394 2.045 6.196 177 1HB CYS 24 HB2 CYS 24 -2.096 3.497 8.317 178 2HB CYS 24 HB1 CYS 24 -3.358 4.495 7.622 179 H GLY 25 HN GLY 25 -4.692 3.135 4.765 180 1HA GLY 25 HA2 GLY 25 -3.402 4.801 2.858 181 2HA GLY 25 HA1 GLY 25 -5.100 4.522 2.918 182 H SER 26 HN SER 26 -5.270 6.845 2.396 183 HA SER 26 HA SER 26 -4.650 8.670 4.649 184 1HB SER 26 HB2 SER 26 -4.351 9.248 2.142 185 2HB SER 26 HB1 SER 26 -6.102 9.409 2.101 186 HG SER 26 HG SER 26 -4.189 11.035 3.212 187 H ASP 27 HN ASP 27 -7.200 6.711 3.520 188 HA ASP 27 HA ASP 27 -9.323 8.359 4.750 189 1HB ASP 27 HB2 ASP 27 -10.746 6.324 4.051 190 2HB ASP 27 HB1 ASP 27 -10.042 7.293 2.756 191 H ASN 28 HN ASN 28 -7.003 6.370 5.920 192 HA ASN 28 HA ASN 28 -6.769 5.579 8.132 193 1HB ASN 28 HB2 ASN 28 -8.804 7.074 8.651 194 2HB ASN 28 HB1 ASN 28 -9.770 5.616 8.431 195 1HD2 ASN 28 HD22 ASN 28 -8.862 4.236 11.550 196 2HD2 ASN 28 HD21 ASN 28 -9.773 4.066 10.127 197 H LYS 29 HN LYS 29 -7.259 4.001 5.658 198 HA LYS 29 HA LYS 29 -8.570 1.577 6.798 199 1HB LYS 29 HB2 LYS 29 -9.165 2.372 4.463 200 2HB LYS 29 HB1 LYS 29 -7.506 2.008 3.987 201 1HG LYS 29 HG2 LYS 29 -7.798 -0.288 4.211 202 2HG LYS 29 HG1 LYS 29 -9.107 -0.111 5.380 203 1HD LYS 29 HD2 LYS 29 -9.387 0.753 2.495 204 2HD LYS 29 HD1 LYS 29 -9.798 -0.874 3.039 205 1HE LYS 29 HE2 LYS 29 -11.102 0.619 4.907 206 2HE LYS 29 HE1 LYS 29 -11.209 1.686 3.507 207 1HZ LYS 29 HZ1 LYS 29 -11.734 -1.018 2.796 208 2HZ LYS 29 HZ3 LYS 29 -12.781 -0.502 4.026 209 3HZ LYS 29 HZ2 LYS 29 -12.698 0.363 2.566 210 H THR 30 HN THR 30 -7.294 -0.433 6.892 211 HA THR 30 HA THR 30 -4.361 0.154 6.851 212 HB THR 30 HB THR 30 -5.928 -1.790 8.559 213 HG1 THR 30 HG1 THR 30 -4.721 -0.414 10.153 214 1HG2 THR 30 HG23 THR 30 -3.065 -1.652 7.805 215 2HG2 THR 30 HG22 THR 30 -3.382 -1.825 9.531 216 3HG2 THR 30 HG21 THR 30 -4.008 -3.020 8.396 217 H TYR 31 HN TYR 31 -3.326 -0.795 5.195 218 HA TYR 31 HA TYR 31 -4.465 -3.313 4.072 219 1HB TYR 31 HB2 TYR 31 -2.473 -1.290 3.009 220 2HB TYR 31 HB1 TYR 31 -2.751 -2.850 2.229 221 HD1 TYR 31 HD1 TYR 31 -4.567 0.169 3.491 222 HD2 TYR 31 HD2 TYR 31 -4.538 -3.119 0.731 223 HE1 TYR 31 HE1 TYR 31 -6.603 1.070 2.398 224 HE2 TYR 31 HE2 TYR 31 -6.572 -2.219 -0.365 225 HH TYR 31 HH TYR 31 -7.586 0.709 -0.235 226 H GLY 32 HN GLY 32 -3.232 -5.229 4.182 227 1HA GLY 32 HA2 GLY 32 -1.638 -5.794 6.293 228 2HA GLY 32 HA1 GLY 32 -1.365 -6.601 4.759 229 H ASN 33 HN ASN 33 -0.443 -4.351 3.263 230 HA ASN 33 HA ASN 33 1.573 -2.902 4.660 231 1HB ASN 33 HB2 ASN 33 3.585 -4.076 3.924 232 2HB ASN 33 HB1 ASN 33 2.574 -5.165 4.850 233 1HD2 ASN 33 HD22 ASN 33 3.331 -7.247 1.996 234 2HD2 ASN 33 HD21 ASN 33 3.950 -6.790 3.506 235 H LYS 34 HN LYS 34 3.482 -3.193 2.324 236 HA LYS 34 HA LYS 34 2.378 -1.064 0.815 237 1HB LYS 34 HB2 LYS 34 4.434 -0.984 -0.239 238 2HB LYS 34 HB1 LYS 34 4.808 -1.589 1.360 239 1HG LYS 34 HG2 LYS 34 5.949 -3.070 0.036 240 2HG LYS 34 HG1 LYS 34 4.435 -3.928 0.244 241 1HD LYS 34 HD2 LYS 34 4.087 -3.898 -1.978 242 2HD LYS 34 HD1 LYS 34 4.181 -2.137 -1.980 243 1HE LYS 34 HE2 LYS 34 6.833 -3.139 -1.676 244 2HE LYS 34 HE1 LYS 34 6.081 -4.010 -3.013 245 1HZ LYS 34 HZ1 LYS 34 5.441 -1.239 -3.082 246 2HZ LYS 34 HZ3 LYS 34 7.121 -1.471 -3.088 247 3HZ LYS 34 HZ2 LYS 34 6.160 -2.209 -4.278 248 H CYS 35 HN CYS 35 2.681 -4.538 0.114 249 HA CYS 35 HA CYS 35 1.920 -4.239 -2.642 250 1HB CYS 35 HB2 CYS 35 2.943 -6.318 -2.165 251 2HB CYS 35 HB1 CYS 35 1.960 -6.570 -0.725 252 H ASN 36 HN ASN 36 0.106 -5.330 0.204 253 HA ASN 36 HA ASN 36 -2.428 -5.446 -1.062 254 1HB ASN 36 HB2 ASN 36 -1.635 -5.023 1.830 255 2HB ASN 36 HB1 ASN 36 -3.305 -5.273 1.311 256 1HD2 ASN 36 HD22 ASN 36 -0.644 -8.417 1.053 257 2HD2 ASN 36 HD21 ASN 36 -0.058 -6.840 1.235 258 H PHE 37 HN PHE 37 -0.785 -2.769 0.614 259 HA PHE 37 HA PHE 37 -2.973 -0.886 0.395 260 1HB PHE 37 HB2 PHE 37 -0.899 -0.589 1.787 261 2HB PHE 37 HB1 PHE 37 -0.020 -0.233 0.436 262 HD1 PHE 37 HD1 PHE 37 -3.210 0.953 1.972 263 HD2 PHE 37 HD2 PHE 37 0.252 1.787 -0.386 264 HE1 PHE 37 HE1 PHE 37 -3.916 3.324 1.779 265 HE2 PHE 37 HE2 PHE 37 -0.433 4.148 -0.597 266 HZ PHE 37 HZ PHE 37 -2.525 4.937 0.492 267 H CYS 38 HN CYS 38 -0.392 -1.943 -1.541 268 HA CYS 38 HA CYS 38 -0.636 0.121 -3.576 269 1HB CYS 38 HB2 CYS 38 0.927 -2.401 -3.290 270 2HB CYS 38 HB1 CYS 38 0.619 -1.836 -4.923 271 H ASN 39 HN ASN 39 -2.237 -2.899 -2.926 272 HA ASN 39 HA ASN 39 -3.207 -3.355 -5.615 273 1HB ASN 39 HB2 ASN 39 -3.815 -4.396 -2.888 274 2HB ASN 39 HB1 ASN 39 -5.093 -4.545 -4.091 275 1HD2 ASN 39 HD22 ASN 39 -2.324 -7.291 -4.186 276 2HD2 ASN 39 HD21 ASN 39 -2.850 -6.435 -2.822 277 H ALA 40 HN ALA 40 -4.163 -1.405 -2.889 278 HA ALA 40 HA ALA 40 -6.768 -0.686 -4.012 279 1HB ALA 40 HB1 ALA 40 -5.128 0.488 -1.740 280 2HB ALA 40 HB3 ALA 40 -6.770 0.987 -2.144 281 3HB ALA 40 HB2 ALA 40 -6.462 -0.655 -1.582 282 H VAL 41 HN VAL 41 -3.482 0.470 -4.032 283 HA VAL 41 HA VAL 41 -4.051 3.114 -5.079 284 HB VAL 41 HB VAL 41 -1.536 1.422 -5.085 285 1HG1 VAL 41 HG11 VAL 41 -2.100 4.231 -6.018 286 2HG1 VAL 41 HG13 VAL 41 -0.499 3.783 -5.429 287 3HG1 VAL 41 HG12 VAL 41 -1.185 2.960 -6.829 288 1HG2 VAL 41 HG23 VAL 41 -2.680 2.338 -2.902 289 2HG2 VAL 41 HG22 VAL 41 -0.941 2.532 -3.116 290 3HG2 VAL 41 HG21 VAL 41 -2.025 3.886 -3.433 291 H VAL 42 HN VAL 42 -3.345 -0.043 -6.514 292 HA VAL 42 HA VAL 42 -3.235 1.115 -9.201 293 HB VAL 42 HB VAL 42 -1.657 -0.652 -8.586 294 1HG1 VAL 42 HG13 VAL 42 -4.125 -1.925 -7.617 295 2HG1 VAL 42 HG12 VAL 42 -3.083 -3.004 -8.545 296 3HG1 VAL 42 HG11 VAL 42 -2.454 -2.185 -7.119 297 1HG2 VAL 42 HG21 VAL 42 -3.334 -0.591 -10.836 298 2HG2 VAL 42 HG23 VAL 42 -1.748 -1.349 -10.706 299 3HG2 VAL 42 HG22 VAL 42 -3.204 -2.289 -10.378 300 H GLU 43 HN GLU 43 -5.553 -0.424 -7.110 301 HA GLU 43 HA GLU 43 -7.334 -1.060 -9.391 302 1HB GLU 43 HB2 GLU 43 -7.006 -2.316 -6.976 303 2HB GLU 43 HB1 GLU 43 -8.398 -1.304 -6.648 304 1HG GLU 43 HG2 GLU 43 -8.866 -2.364 -9.203 305 2HG GLU 43 HG1 GLU 43 -8.238 -3.709 -8.251 306 H SER 44 HN SER 44 -6.491 1.631 -7.719 307 HA SER 44 HA SER 44 -9.233 2.807 -7.976 308 1HB SER 44 HB2 SER 44 -8.705 4.273 -6.111 309 2HB SER 44 HB1 SER 44 -8.388 2.616 -5.610 310 HG SER 44 HG SER 44 -6.165 3.337 -6.643 311 H ASN 45 HN ASN 45 -7.263 2.654 -10.071 312 HA ASN 45 HA ASN 45 -6.033 3.995 -11.550 313 1HB ASN 45 HB2 ASN 45 -7.115 6.351 -11.801 314 2HB ASN 45 HB1 ASN 45 -8.063 4.945 -12.249 315 1HD2 ASN 45 HD22 ASN 45 -10.305 5.241 -9.468 316 2HD2 ASN 45 HD21 ASN 45 -9.634 4.126 -10.558 317 H GLY 46 HN GLY 46 -4.730 3.803 -9.175 318 1HA GLY 46 HA2 GLY 46 -3.298 4.909 -7.669 319 2HA GLY 46 HA1 GLY 46 -2.775 5.722 -9.136 320 H THR 47 HN THR 47 -5.821 5.906 -7.334 321 HA THR 47 HA THR 47 -5.419 8.863 -7.156 322 HB THR 47 HB THR 47 -7.429 8.004 -8.436 323 HG1 THR 47 HG1 THR 47 -8.387 9.311 -6.169 324 1HG2 THR 47 HG23 THR 47 -7.665 6.199 -6.424 325 2HG2 THR 47 HG22 THR 47 -8.816 7.420 -5.883 326 3HG2 THR 47 HG21 THR 47 -9.007 6.670 -7.467 327 H LEU 48 HN LEU 48 -5.473 5.999 -5.337 328 HA LEU 48 HA LEU 48 -6.471 7.197 -2.878 329 1HB LEU 48 HB2 LEU 48 -7.008 4.926 -3.057 330 2HB LEU 48 HB1 LEU 48 -5.451 4.513 -3.765 331 HG LEU 48 HG LEU 48 -4.764 5.492 -1.257 332 1HD1 LEU 48 HD12 LEU 48 -7.503 4.512 -1.257 333 2HD1 LEU 48 HD11 LEU 48 -6.464 3.651 -0.123 334 3HD1 LEU 48 HD13 LEU 48 -6.625 5.403 -0.012 335 1HD2 LEU 48 HD21 LEU 48 -4.322 3.261 -2.741 336 2HD2 LEU 48 HD23 LEU 48 -3.812 3.434 -1.061 337 3HD2 LEU 48 HD22 LEU 48 -5.317 2.597 -1.445 338 H THR 49 HN THR 49 -5.195 8.321 -1.525 339 HA THR 49 HA THR 49 -2.240 7.888 -1.670 340 HB THR 49 HB THR 49 -1.896 10.142 -1.166 341 HG1 THR 49 HG1 THR 49 -2.934 10.716 0.559 342 1HG2 THR 49 HG21 THR 49 -3.706 9.613 -3.181 343 2HG2 THR 49 HG23 THR 49 -4.522 10.870 -2.251 344 3HG2 THR 49 HG22 THR 49 -2.912 11.165 -2.910 345 H LEU 50 HN LEU 50 -1.181 7.718 0.475 346 HA LEU 50 HA LEU 50 -3.133 6.653 2.406 347 1HB LEU 50 HB2 LEU 50 -1.600 5.075 2.885 348 2HB LEU 50 HB1 LEU 50 -0.798 5.625 1.428 349 HG LEU 50 HG LEU 50 -0.072 7.154 3.855 350 1HD1 LEU 50 HD13 LEU 50 -0.134 4.248 3.809 351 2HD1 LEU 50 HD12 LEU 50 1.487 4.886 4.085 352 3HD1 LEU 50 HD11 LEU 50 0.163 5.341 5.159 353 1HD2 LEU 50 HD23 LEU 50 0.944 6.883 1.359 354 2HD2 LEU 50 HD22 LEU 50 1.929 7.325 2.754 355 3HD2 LEU 50 HD21 LEU 50 1.878 5.650 2.205 356 H SER 51 HN SER 51 -1.987 6.888 4.841 357 HA SER 51 HA SER 51 -1.688 9.839 5.183 358 1HB SER 51 HB2 SER 51 -3.585 7.990 6.391 359 2HB SER 51 HB1 SER 51 -2.566 8.702 7.591 360 HG SER 51 HG SER 51 -4.533 9.893 6.922 361 H HIS 52 HN HIS 52 -0.690 6.611 6.224 362 HA HIS 52 HA HIS 52 1.896 7.637 7.074 363 1HB HIS 52 HB2 HIS 52 1.654 7.060 9.462 364 2HB HIS 52 HB1 HIS 52 0.520 8.330 8.997 365 HD1 HIS 52 HD1 HIS 52 0.385 5.704 11.151 366 HD2 HIS 52 HD2 HIS 52 -1.928 6.506 7.766 367 HE1 HIS 52 HE1 HIS 52 -1.763 4.392 11.415 368 H PHE 53 HN PHE 53 3.381 5.988 7.100 369 HA PHE 53 HA PHE 53 2.584 3.369 6.184 370 1HB PHE 53 HB2 PHE 53 5.200 4.495 7.200 371 2HB PHE 53 HB1 PHE 53 5.013 2.806 6.730 372 HD1 PHE 53 HD2 PHE 53 3.536 5.911 5.223 373 HD2 PHE 53 HD1 PHE 53 6.171 2.557 4.701 374 HE1 PHE 53 HE2 PHE 53 3.843 6.526 2.849 375 HE2 PHE 53 HE1 PHE 53 6.478 3.177 2.320 376 HZ PHE 53 HZ PHE 53 5.316 5.162 1.394 377 H GLY 54 HN GLY 54 1.512 2.036 7.539 378 1HA GLY 54 HA2 GLY 54 2.312 0.519 9.555 379 2HA GLY 54 HA1 GLY 54 2.053 2.010 10.402 380 H LYS 55 HN LYS 55 0.454 0.345 11.390 381 HA LYS 55 HA LYS 55 -2.079 0.169 9.896 382 1HB LYS 55 HB2 LYS 55 -2.655 -0.581 12.514 383 2HB LYS 55 HB1 LYS 55 -2.260 -1.681 11.198 384 1HG LYS 55 HG2 LYS 55 0.079 -1.680 11.818 385 2HG LYS 55 HG1 LYS 55 -0.190 -0.406 13.008 386 1HD LYS 55 HD2 LYS 55 -0.512 -2.047 14.523 387 2HD LYS 55 HD1 LYS 55 -2.036 -2.382 13.701 388 1HE LYS 55 HE2 LYS 55 -0.498 -3.764 12.061 389 2HE LYS 55 HE1 LYS 55 0.606 -3.780 13.437 390 1HZ LYS 55 HZ1 LYS 55 -1.755 -4.383 14.580 391 2HZ LYS 55 HZ3 LYS 55 -1.905 -5.151 13.074 392 3HZ LYS 55 HZ2 LYS 55 -0.597 -5.527 14.093 393 H CYS 56 HN CYS 56 -4.013 1.258 10.619 394 HA CYS 56 HA CYS 56 -3.587 3.957 11.467 395 1HB CYS 56 HB2 CYS 56 -6.055 2.252 11.155 396 2HB CYS 56 HB1 CYS 56 -6.151 3.909 11.756 No H/Q in entry = 396 Start of MODEL 33 Raw file had 401 H/Q atoms Start of MODEL 33 1 1H LEU 1 HT3 LEU 1 3.656 15.703 1.687 2 2H LEU 1 HT2 LEU 1 4.398 17.059 0.982 3 3H LEU 1 HT1 LEU 1 5.075 15.514 0.779 4 HA LEU 1 HA LEU 1 6.389 15.989 2.492 5 1HB LEU 1 HB2 LEU 1 4.415 18.234 2.919 6 2HB LEU 1 HB1 LEU 1 5.730 17.933 4.057 7 HG LEU 1 HG LEU 1 6.131 18.335 1.080 8 1HD1 LEU 1 HD12 LEU 1 5.926 20.242 3.358 9 2HD1 LEU 1 HD11 LEU 1 7.231 20.522 2.206 10 3HD1 LEU 1 HD13 LEU 1 5.559 20.486 1.650 11 1HD2 LEU 1 HD22 LEU 1 7.802 17.431 3.256 12 2HD2 LEU 1 HD21 LEU 1 8.204 17.579 1.545 13 3HD2 LEU 1 HD23 LEU 1 8.422 18.957 2.624 14 H ALA 2 HN ALA 2 6.456 15.588 4.859 15 HA ALA 2 HA ALA 2 5.787 14.242 6.669 16 1HB ALA 2 HB2 ALA 2 4.137 16.408 6.533 17 2HB ALA 2 HB1 ALA 2 2.963 15.096 6.424 18 3HB ALA 2 HB3 ALA 2 4.051 15.192 7.808 19 H ALA 3 HN ALA 3 5.640 13.030 4.030 20 HA ALA 3 HA ALA 3 3.937 10.759 4.707 21 1HB ALA 3 HB2 ALA 3 2.541 12.662 3.472 22 2HB ALA 3 HB1 ALA 3 3.296 11.958 2.042 23 3HB ALA 3 HB3 ALA 3 2.291 10.958 3.091 24 H VAL 4 HN VAL 4 4.152 9.039 2.934 25 HA VAL 4 HA VAL 4 6.436 9.420 1.113 26 HB VAL 4 HB VAL 4 7.041 6.974 2.387 27 1HG1 VAL 4 HG13 VAL 4 8.310 9.322 1.541 28 2HG1 VAL 4 HG12 VAL 4 8.693 9.201 3.258 29 3HG1 VAL 4 HG11 VAL 4 9.095 7.872 2.170 30 1HG2 VAL 4 HG23 VAL 4 5.696 7.737 4.329 31 2HG2 VAL 4 HG22 VAL 4 7.412 7.661 4.726 32 3HG2 VAL 4 HG21 VAL 4 6.652 9.217 4.398 33 H SER 5 HN SER 5 4.238 9.086 -0.077 34 HA SER 5 HA SER 5 2.805 6.713 -0.207 35 1HB SER 5 HB2 SER 5 2.387 8.707 -1.656 36 2HB SER 5 HB1 SER 5 3.793 8.265 -2.621 37 HG SER 5 HG SER 5 2.168 7.275 -3.650 38 H VAL 6 HN VAL 6 3.152 4.660 -1.072 39 HA VAL 6 HA VAL 6 5.965 3.914 -1.503 40 HB VAL 6 HB VAL 6 3.486 2.171 -1.629 41 1HG1 VAL 6 HG11 VAL 6 6.417 1.533 -1.167 42 2HG1 VAL 6 HG13 VAL 6 5.098 0.363 -1.145 43 3HG1 VAL 6 HG12 VAL 6 5.514 1.196 -2.644 44 1HG2 VAL 6 HG21 VAL 6 4.494 3.579 0.579 45 2HG2 VAL 6 HG23 VAL 6 3.387 2.208 0.627 46 3HG2 VAL 6 HG22 VAL 6 5.125 1.942 0.764 47 H ASP 7 HN ASP 7 6.547 2.572 -3.427 48 HA ASP 7 HA ASP 7 5.437 3.800 -5.861 49 1HB ASP 7 HB2 ASP 7 7.894 3.480 -5.578 50 2HB ASP 7 HB1 ASP 7 7.639 1.735 -5.553 51 H CYS 8 HN CYS 8 3.552 2.895 -6.581 52 HA CYS 8 HA CYS 8 3.336 -0.080 -6.484 53 1HB CYS 8 HB2 CYS 8 1.078 1.903 -6.891 54 2HB CYS 8 HB1 CYS 8 0.935 0.179 -6.554 55 H SER 9 HN SER 9 4.885 1.233 -8.473 56 HA SER 9 HA SER 9 3.279 1.498 -10.903 57 1HB SER 9 HB2 SER 9 6.030 2.021 -10.083 58 2HB SER 9 HB1 SER 9 5.943 1.274 -11.676 59 HG SER 9 HG SER 9 4.089 2.972 -11.829 60 H GLU 10 HN GLU 10 3.733 -1.163 -9.286 61 HA GLU 10 HA GLU 10 3.983 -2.822 -11.734 62 1HB GLU 10 HB2 GLU 10 5.444 -3.501 -9.165 63 2HB GLU 10 HB1 GLU 10 5.555 -4.342 -10.712 64 1HG GLU 10 HG2 GLU 10 7.445 -3.025 -10.867 65 2HG GLU 10 HG1 GLU 10 6.264 -1.916 -11.564 66 H TYR 11 HN TYR 11 1.684 -2.057 -10.265 67 HA TYR 11 HA TYR 11 0.914 -4.615 -8.961 68 1HB TYR 11 HB2 TYR 11 0.250 -1.731 -8.367 69 2HB TYR 11 HB1 TYR 11 -0.777 -3.023 -7.764 70 HD1 TYR 11 HD1 TYR 11 0.209 -4.796 -6.239 71 HD2 TYR 11 HD2 TYR 11 2.412 -1.331 -7.482 72 HE1 TYR 11 HE1 TYR 11 1.880 -5.213 -4.442 73 HE2 TYR 11 HE2 TYR 11 4.073 -1.735 -5.683 74 HH TYR 11 HH TYR 11 4.245 -4.658 -3.979 75 HA PRO 12 HA PRO 12 -1.135 -4.731 -7.954 76 1HB PRO 12 HB2 PRO 12 -3.155 -6.585 -8.165 77 2HB PRO 12 HB1 PRO 12 -3.441 -4.853 -7.918 78 1HG PRO 12 HG2 PRO 12 -3.912 -6.478 -10.341 79 2HG PRO 12 HG1 PRO 12 -4.540 -4.872 -9.938 80 1HD PRO 12 HD2 PRO 12 -2.325 -5.536 -11.660 81 2HD PRO 12 HD1 PRO 12 -2.979 -3.936 -11.367 82 H LYS 13 HN LYS 13 -0.757 -6.913 -6.923 83 HA LYS 13 HA LYS 13 0.666 -8.721 -8.834 84 1HB LYS 13 HB2 LYS 13 1.428 -7.527 -6.277 85 2HB LYS 13 HB1 LYS 13 1.630 -9.277 -6.285 86 1HG LYS 13 HG2 LYS 13 2.961 -9.133 -8.348 87 2HG LYS 13 HG1 LYS 13 2.733 -7.383 -8.379 88 1HD LYS 13 HD2 LYS 13 4.778 -7.478 -7.305 89 2HD LYS 13 HD1 LYS 13 3.707 -7.575 -5.907 90 1HE LYS 13 HE2 LYS 13 5.180 -9.365 -5.545 91 2HE LYS 13 HE1 LYS 13 3.799 -10.149 -6.313 92 1HZ LYS 13 HZ3 LYS 13 5.472 -9.213 -8.333 93 2HZ LYS 13 HZ2 LYS 13 6.457 -10.020 -7.208 94 3HZ LYS 13 HZ1 LYS 13 5.140 -10.824 -7.919 95 HA PRO 14 HA PRO 14 -2.225 -11.788 -7.435 96 1HB PRO 14 HB2 PRO 14 -1.027 -13.925 -8.675 97 2HB PRO 14 HB1 PRO 14 -2.017 -12.726 -9.528 98 1HG PRO 14 HG2 PRO 14 0.947 -13.053 -9.522 99 2HG PRO 14 HG1 PRO 14 -0.102 -12.353 -10.767 100 1HD PRO 14 HD2 PRO 14 1.484 -10.898 -8.953 101 2HD PRO 14 HD1 PRO 14 0.177 -10.241 -9.920 102 H ALA 15 HN ALA 15 0.601 -11.211 -6.086 103 HA ALA 15 HA ALA 15 0.333 -13.307 -4.074 104 1HB ALA 15 HB2 ALA 15 2.020 -13.864 -6.228 105 2HB ALA 15 HB1 ALA 15 3.111 -13.279 -4.973 106 3HB ALA 15 HB3 ALA 15 2.057 -14.655 -4.652 107 H CYS 16 HN CYS 16 0.289 -11.840 -2.412 108 HA CYS 16 HA CYS 16 2.128 -9.541 -2.411 109 1HB CYS 16 HB2 CYS 16 0.013 -10.483 -0.456 110 2HB CYS 16 HB1 CYS 16 0.981 -9.027 -0.228 111 H THR 17 HN THR 17 4.006 -9.439 -1.240 112 HA THR 17 HA THR 17 5.274 -11.757 -0.244 113 HB THR 17 HB THR 17 6.457 -9.805 1.243 114 HG1 THR 17 HG1 THR 17 5.005 -8.227 0.589 115 1HG2 THR 17 HG21 THR 17 6.747 -10.606 -1.642 116 2HG2 THR 17 HG23 THR 17 7.803 -9.374 -0.950 117 3HG2 THR 17 HG22 THR 17 7.784 -11.002 -0.271 118 H LEU 18 HN LEU 18 6.071 -11.458 2.342 119 HA LEU 18 HA LEU 18 3.476 -11.503 3.825 120 1HB LEU 18 HB2 LEU 18 4.621 -13.068 5.405 121 2HB LEU 18 HB1 LEU 18 4.512 -13.713 3.766 122 HG LEU 18 HG LEU 18 6.913 -12.172 3.954 123 1HD1 LEU 18 HD11 LEU 18 6.574 -14.260 6.129 124 2HD1 LEU 18 HD13 LEU 18 8.092 -13.474 5.700 125 3HD1 LEU 18 HD12 LEU 18 6.772 -12.527 6.386 126 1HD2 LEU 18 HD23 LEU 18 6.126 -15.039 3.515 127 2HD2 LEU 18 HD22 LEU 18 6.878 -13.907 2.391 128 3HD2 LEU 18 HD21 LEU 18 7.832 -14.627 3.688 129 H GLU 19 HN GLU 19 6.506 -9.940 3.535 130 HA GLU 19 HA GLU 19 7.212 -9.167 6.109 131 1HB GLU 19 HB2 GLU 19 7.196 -7.705 3.485 132 2HB GLU 19 HB1 GLU 19 7.597 -6.817 4.957 133 1HG GLU 19 HG2 GLU 19 9.705 -7.593 4.629 134 2HG GLU 19 HG1 GLU 19 9.078 -9.117 5.251 135 H TYR 20 HN TYR 20 6.565 -7.227 7.401 136 HA TYR 20 HA TYR 20 3.640 -6.765 7.072 137 1HB TYR 20 HB2 TYR 20 4.548 -7.797 9.230 138 2HB TYR 20 HB1 TYR 20 5.240 -6.210 9.574 139 HD1 TYR 20 HD2 TYR 20 2.009 -7.111 7.912 140 HD2 TYR 20 HD1 TYR 20 3.923 -5.299 11.306 141 HE1 TYR 20 HE2 TYR 20 -0.191 -6.319 8.727 142 HE2 TYR 20 HE1 TYR 20 1.717 -4.509 12.124 143 HH TYR 20 HH TYR 20 -1.205 -4.888 10.181 144 H ARG 21 HN ARG 21 3.555 -4.993 5.752 145 HA ARG 21 HA ARG 21 4.806 -2.493 6.818 146 1HB ARG 21 HB2 ARG 21 4.196 -2.977 3.895 147 2HB ARG 21 HB1 ARG 21 5.229 -1.734 4.603 148 1HG ARG 21 HG2 ARG 21 6.223 -4.250 5.481 149 2HG ARG 21 HG1 ARG 21 5.957 -4.373 3.742 150 1HD ARG 21 HD2 ARG 21 7.165 -1.823 4.509 151 2HD ARG 21 HD1 ARG 21 8.162 -3.205 4.961 152 HE ARG 21 HE ARG 21 7.138 -3.307 2.216 153 1HH1 ARG 21 HH21 ARG 21 9.575 -4.712 2.611 154 2HH1 ARG 21 HH22 ARG 21 10.819 -3.593 2.165 155 1HH2 ARG 21 HH11 ARG 21 8.767 -0.809 2.394 156 2HH2 ARG 21 HH12 ARG 21 10.361 -1.384 2.038 157 HA PRO 22 HA PRO 22 0.228 -2.259 6.787 158 1HB PRO 22 HB2 PRO 22 0.086 -0.932 9.199 159 2HB PRO 22 HB1 PRO 22 0.082 -2.702 9.030 160 1HG PRO 22 HG2 PRO 22 2.311 -0.895 9.883 161 2HG PRO 22 HG1 PRO 22 1.982 -2.572 10.354 162 1HD PRO 22 HD2 PRO 22 3.915 -1.797 8.486 163 2HD PRO 22 HD1 PRO 22 3.215 -3.426 8.606 164 H LEU 23 HN LEU 23 0.191 -0.723 5.050 165 HA LEU 23 HA LEU 23 0.972 2.051 5.767 166 1HB LEU 23 HB2 LEU 23 -0.103 1.229 3.079 167 2HB LEU 23 HB1 LEU 23 1.069 2.489 3.470 168 HG LEU 23 HG LEU 23 1.757 -0.378 4.045 169 1HD1 LEU 23 HD13 LEU 23 1.388 0.877 1.397 170 2HD1 LEU 23 HD12 LEU 23 2.901 0.001 1.629 171 3HD1 LEU 23 HD11 LEU 23 1.358 -0.825 1.855 172 1HD2 LEU 23 HD22 LEU 23 3.089 1.797 4.659 173 2HD2 LEU 23 HD21 LEU 23 3.955 0.412 3.995 174 3HD2 LEU 23 HD23 LEU 23 3.544 1.777 2.956 175 H CYS 24 HN CYS 24 -0.597 3.269 6.628 176 HA CYS 24 HA CYS 24 -3.404 2.496 6.462 177 1HB CYS 24 HB2 CYS 24 -2.831 3.553 8.501 178 2HB CYS 24 HB1 CYS 24 -1.876 4.777 7.694 179 H GLY 25 HN GLY 25 -4.396 2.805 4.521 180 1HA GLY 25 HA2 GLY 25 -3.621 4.521 2.493 181 2HA GLY 25 HA1 GLY 25 -5.227 4.027 2.704 182 H SER 26 HN SER 26 -5.332 6.441 1.811 183 HA SER 26 HA SER 26 -4.970 8.450 3.923 184 1HB SER 26 HB2 SER 26 -6.359 9.837 2.166 185 2HB SER 26 HB1 SER 26 -4.696 9.397 1.797 186 HG SER 26 HG SER 26 -6.971 7.860 1.065 187 H ASP 27 HN ASP 27 -7.341 6.143 3.160 188 HA ASP 27 HA ASP 27 -9.514 7.748 4.408 189 1HB ASP 27 HB2 ASP 27 -10.994 5.897 3.666 190 2HB ASP 27 HB1 ASP 27 -10.094 6.596 2.321 191 H ASN 28 HN ASN 28 -7.059 5.971 5.513 192 HA ASN 28 HA ASN 28 -6.724 5.144 7.699 193 1HB ASN 28 HB2 ASN 28 -8.847 6.492 8.266 194 2HB ASN 28 HB1 ASN 28 -9.713 4.971 8.049 195 1HD2 ASN 28 HD22 ASN 28 -8.338 5.494 11.622 196 2HD2 ASN 28 HD21 ASN 28 -9.041 6.625 10.571 197 H LYS 29 HN LYS 29 -7.011 3.530 5.271 198 HA LYS 29 HA LYS 29 -8.186 1.034 6.426 199 1HB LYS 29 HB2 LYS 29 -8.555 2.135 3.917 200 2HB LYS 29 HB1 LYS 29 -7.302 0.929 3.624 201 1HG LYS 29 HG2 LYS 29 -8.754 -0.723 4.910 202 2HG LYS 29 HG1 LYS 29 -10.038 0.485 4.844 203 1HD LYS 29 HD2 LYS 29 -9.646 0.530 2.305 204 2HD LYS 29 HD1 LYS 29 -8.706 -0.943 2.540 205 1HE LYS 29 HE2 LYS 29 -10.847 -1.781 2.082 206 2HE LYS 29 HE1 LYS 29 -10.807 -1.785 3.845 207 1HZ LYS 29 HZ3 LYS 29 -11.643 0.741 3.052 208 2HZ LYS 29 HZ2 LYS 29 -12.534 -0.371 2.127 209 3HZ LYS 29 HZ1 LYS 29 -12.560 -0.459 3.823 210 H THR 30 HN THR 30 -6.539 0.141 7.610 211 HA THR 30 HA THR 30 -3.761 0.345 6.914 212 HB THR 30 HB THR 30 -5.167 -1.641 8.721 213 HG1 THR 30 HG1 THR 30 -5.376 0.106 9.855 214 1HG2 THR 30 HG22 THR 30 -2.371 -1.282 7.900 215 2HG2 THR 30 HG21 THR 30 -2.595 -1.269 9.649 216 3HG2 THR 30 HG23 THR 30 -3.140 -2.653 8.700 217 H TYR 31 HN TYR 31 -2.621 -0.788 5.466 218 HA TYR 31 HA TYR 31 -3.813 -3.291 4.343 219 1HB TYR 31 HB2 TYR 31 -1.879 -1.268 3.199 220 2HB TYR 31 HB1 TYR 31 -2.214 -2.800 2.421 221 HD1 TYR 31 HD1 TYR 31 -3.744 0.375 3.590 222 HD2 TYR 31 HD2 TYR 31 -4.246 -3.154 1.198 223 HE1 TYR 31 HE1 TYR 31 -5.791 1.349 2.586 224 HE2 TYR 31 HE2 TYR 31 -6.292 -2.180 0.189 225 HH TYR 31 HH TYR 31 -7.712 0.776 1.406 226 H GLY 32 HN GLY 32 -2.865 -5.053 5.221 227 1HA GLY 32 HA2 GLY 32 -0.924 -5.409 6.992 228 2HA GLY 32 HA1 GLY 32 -1.043 -6.546 5.661 229 H ASN 33 HN ASN 33 0.040 -5.434 3.532 230 HA ASN 33 HA ASN 33 2.551 -4.112 4.431 231 1HB ASN 33 HB2 ASN 33 3.899 -5.546 2.952 232 2HB ASN 33 HB1 ASN 33 3.107 -6.462 4.208 233 1HD2 ASN 33 HD22 ASN 33 2.436 -8.462 1.259 234 2HD2 ASN 33 HD21 ASN 33 3.665 -8.175 2.388 235 H LYS 34 HN LYS 34 3.849 -3.955 2.058 236 HA LYS 34 HA LYS 34 2.603 -1.752 0.801 237 1HB LYS 34 HB2 LYS 34 4.469 -1.990 -0.783 238 2HB LYS 34 HB1 LYS 34 5.012 -2.089 0.881 239 1HG LYS 34 HG2 LYS 34 5.991 -4.017 0.266 240 2HG LYS 34 HG1 LYS 34 4.373 -4.711 0.289 241 1HD LYS 34 HD2 LYS 34 4.148 -4.617 -2.014 242 2HD LYS 34 HD1 LYS 34 5.253 -3.252 -2.173 243 1HE LYS 34 HE2 LYS 34 6.861 -5.267 -1.131 244 2HE LYS 34 HE1 LYS 34 5.818 -6.117 -2.271 245 1HZ LYS 34 HZ2 LYS 34 6.380 -4.216 -3.849 246 2HZ LYS 34 HZ1 LYS 34 7.659 -3.866 -2.786 247 3HZ LYS 34 HZ3 LYS 34 7.586 -5.375 -3.558 248 H CYS 35 HN CYS 35 2.610 -5.204 -0.017 249 HA CYS 35 HA CYS 35 1.634 -4.816 -2.688 250 1HB CYS 35 HB2 CYS 35 2.714 -6.917 -2.066 251 2HB CYS 35 HB1 CYS 35 1.466 -7.223 -0.857 252 H ASN 36 HN ASN 36 0.123 -5.040 0.458 253 HA ASN 36 HA ASN 36 -2.566 -5.377 -0.641 254 1HB ASN 36 HB2 ASN 36 -1.390 -4.961 2.084 255 2HB ASN 36 HB1 ASN 36 -3.099 -4.597 1.841 256 1HD2 ASN 36 HD22 ASN 36 -1.829 -8.479 1.755 257 2HD2 ASN 36 HD21 ASN 36 -0.702 -7.211 1.807 258 H PHE 37 HN PHE 37 -0.558 -2.716 0.569 259 HA PHE 37 HA PHE 37 -2.636 -0.713 0.406 260 1HB PHE 37 HB2 PHE 37 -0.473 -0.435 1.646 261 2HB PHE 37 HB1 PHE 37 0.345 -0.242 0.202 262 HD1 PHE 37 HD1 PHE 37 -2.941 1.028 1.382 263 HD2 PHE 37 HD2 PHE 37 0.874 1.824 -0.348 264 HE1 PHE 37 HE1 PHE 37 -3.635 3.379 0.991 265 HE2 PHE 37 HE2 PHE 37 0.218 4.177 -0.755 266 HZ PHE 37 HZ PHE 37 -2.040 4.978 -0.072 267 H CYS 38 HN CYS 38 -0.122 -1.813 -1.669 268 HA CYS 38 HA CYS 38 -0.569 0.146 -3.759 269 1HB CYS 38 HB2 CYS 38 0.997 -2.422 -3.561 270 2HB CYS 38 HB1 CYS 38 0.746 -1.676 -5.136 271 H ASN 39 HN ASN 39 -1.656 -3.181 -3.154 272 HA ASN 39 HA ASN 39 -2.950 -3.605 -5.669 273 1HB ASN 39 HB2 ASN 39 -3.298 -4.725 -2.897 274 2HB ASN 39 HB1 ASN 39 -4.511 -5.081 -4.126 275 1HD2 ASN 39 HD22 ASN 39 -1.622 -7.581 -4.203 276 2HD2 ASN 39 HD21 ASN 39 -2.519 -6.964 -2.902 277 H ALA 40 HN ALA 40 -3.620 -1.478 -3.077 278 HA ALA 40 HA ALA 40 -6.473 -1.200 -3.780 279 1HB ALA 40 HB1 ALA 40 -5.491 -0.985 -1.391 280 2HB ALA 40 HB3 ALA 40 -4.907 0.594 -1.918 281 3HB ALA 40 HB2 ALA 40 -6.637 0.252 -1.905 282 H VAL 41 HN VAL 41 -3.423 0.601 -3.963 283 HA VAL 41 HA VAL 41 -4.395 2.976 -5.192 284 HB VAL 41 HB VAL 41 -1.751 1.558 -5.679 285 1HG1 VAL 41 HG12 VAL 41 -2.605 3.543 -7.174 286 2HG1 VAL 41 HG11 VAL 41 -2.182 4.527 -5.773 287 3HG1 VAL 41 HG13 VAL 41 -0.949 3.554 -6.572 288 1HG2 VAL 41 HG21 VAL 41 -2.789 2.583 -3.276 289 2HG2 VAL 41 HG23 VAL 41 -1.105 2.177 -3.610 290 3HG2 VAL 41 HG22 VAL 41 -1.683 3.824 -3.866 291 H VAL 42 HN VAL 42 -3.716 -0.219 -6.406 292 HA VAL 42 HA VAL 42 -4.059 0.575 -9.219 293 HB VAL 42 HB VAL 42 -3.680 -1.838 -9.665 294 1HG1 VAL 42 HG12 VAL 42 -1.866 -0.007 -8.883 295 2HG1 VAL 42 HG11 VAL 42 -1.624 -1.215 -7.620 296 3HG1 VAL 42 HG13 VAL 42 -1.427 -1.661 -9.315 297 1HG2 VAL 42 HG22 VAL 42 -4.149 -1.970 -6.743 298 2HG2 VAL 42 HG21 VAL 42 -4.494 -3.166 -7.988 299 3HG2 VAL 42 HG23 VAL 42 -2.854 -2.987 -7.366 300 H GLU 43 HN GLU 43 -5.899 -0.953 -6.644 301 HA GLU 43 HA GLU 43 -8.101 -1.602 -8.509 302 1HB GLU 43 HB2 GLU 43 -7.241 -2.888 -6.261 303 2HB GLU 43 HB1 GLU 43 -8.536 -1.904 -5.601 304 1HG GLU 43 HG2 GLU 43 -10.136 -3.129 -6.616 305 2HG GLU 43 HG1 GLU 43 -9.257 -3.145 -8.145 306 H SER 44 HN SER 44 -7.158 1.214 -7.570 307 HA SER 44 HA SER 44 -9.926 2.164 -6.980 308 1HB SER 44 HB2 SER 44 -9.239 3.541 -5.201 309 2HB SER 44 HB1 SER 44 -8.327 2.061 -4.923 310 HG SER 44 HG SER 44 -6.525 3.023 -5.652 311 H ASN 45 HN ASN 45 -7.950 2.127 -9.343 312 HA ASN 45 HA ASN 45 -7.599 3.588 -11.155 313 1HB ASN 45 HB2 ASN 45 -9.827 4.672 -9.836 314 2HB ASN 45 HB1 ASN 45 -8.696 6.014 -9.983 315 1HD2 ASN 45 HD22 ASN 45 -8.990 6.225 -13.507 316 2HD2 ASN 45 HD21 ASN 45 -8.136 6.748 -12.138 317 H GLY 46 HN GLY 46 -6.184 3.616 -8.301 318 1HA GLY 46 HA2 GLY 46 -4.148 4.507 -7.580 319 2HA GLY 46 HA1 GLY 46 -4.014 5.352 -9.116 320 H THR 47 HN THR 47 -7.001 5.994 -7.708 321 HA THR 47 HA THR 47 -6.185 8.732 -7.072 322 HB THR 47 HB THR 47 -8.416 8.069 -8.120 323 HG1 THR 47 HG1 THR 47 -8.009 10.095 -7.080 324 1HG2 THR 47 HG21 THR 47 -8.517 6.362 -5.921 325 2HG2 THR 47 HG23 THR 47 -9.660 7.642 -5.518 326 3HG2 THR 47 HG22 THR 47 -9.852 6.728 -7.014 327 H LEU 48 HN LEU 48 -5.830 5.918 -5.432 328 HA LEU 48 HA LEU 48 -6.702 6.846 -2.792 329 1HB LEU 48 HB2 LEU 48 -6.946 4.528 -2.977 330 2HB LEU 48 HB1 LEU 48 -5.457 4.344 -3.903 331 HG LEU 48 HG LEU 48 -4.147 4.909 -1.862 332 1HD1 LEU 48 HD13 LEU 48 -6.206 6.186 -0.914 333 2HD1 LEU 48 HD12 LEU 48 -6.678 4.608 -0.282 334 3HD1 LEU 48 HD11 LEU 48 -5.142 5.330 0.202 335 1HD2 LEU 48 HD23 LEU 48 -4.969 2.530 -2.516 336 2HD2 LEU 48 HD22 LEU 48 -4.341 2.770 -0.886 337 3HD2 LEU 48 HD21 LEU 48 -6.082 2.706 -1.159 338 H THR 49 HN THR 49 -5.414 7.965 -1.427 339 HA THR 49 HA THR 49 -2.487 8.048 -2.033 340 HB THR 49 HB THR 49 -2.410 10.290 -1.264 341 HG1 THR 49 HG1 THR 49 -3.550 10.455 0.515 342 1HG2 THR 49 HG23 THR 49 -4.452 9.543 -3.177 343 2HG2 THR 49 HG22 THR 49 -4.901 11.027 -2.337 344 3HG2 THR 49 HG21 THR 49 -3.365 10.931 -3.199 345 H LEU 50 HN LEU 50 -1.082 7.761 -0.259 346 HA LEU 50 HA LEU 50 -2.216 6.253 1.926 347 1HB LEU 50 HB2 LEU 50 -0.127 5.509 1.131 348 2HB LEU 50 HB1 LEU 50 0.532 7.141 1.063 349 HG LEU 50 HG LEU 50 0.305 7.146 3.626 350 1HD1 LEU 50 HD13 LEU 50 -0.837 4.611 2.992 351 2HD1 LEU 50 HD12 LEU 50 0.677 4.314 3.847 352 3HD1 LEU 50 HD11 LEU 50 -0.575 5.306 4.592 353 1HD2 LEU 50 HD23 LEU 50 2.247 5.917 1.829 354 2HD2 LEU 50 HD22 LEU 50 2.514 6.997 3.197 355 3HD2 LEU 50 HD21 LEU 50 2.336 5.263 3.464 356 H SER 51 HN SER 51 -1.552 6.872 4.248 357 HA SER 51 HA SER 51 -1.806 9.818 4.595 358 1HB SER 51 HB2 SER 51 -3.550 7.702 5.559 359 2HB SER 51 HB1 SER 51 -2.806 8.508 6.874 360 HG SER 51 HG SER 51 -3.463 10.507 5.884 361 H HIS 52 HN HIS 52 -0.460 6.766 5.746 362 HA HIS 52 HA HIS 52 1.969 7.907 6.650 363 1HB HIS 52 HB2 HIS 52 1.735 8.076 9.016 364 2HB HIS 52 HB1 HIS 52 0.324 8.909 8.363 365 HD1 HIS 52 HD1 HIS 52 1.172 6.463 10.821 366 HD2 HIS 52 HD2 HIS 52 -1.954 6.839 8.088 367 HE1 HIS 52 HE1 HIS 52 -0.674 4.921 11.619 368 H PHE 53 HN PHE 53 3.417 6.237 7.126 369 HA PHE 53 HA PHE 53 2.574 3.538 6.582 370 1HB PHE 53 HB2 PHE 53 5.123 4.730 7.689 371 2HB PHE 53 HB1 PHE 53 4.916 2.990 7.487 372 HD1 PHE 53 HD2 PHE 53 4.524 6.205 5.597 373 HD2 PHE 53 HD1 PHE 53 5.416 2.007 5.422 374 HE1 PHE 53 HE2 PHE 53 5.059 6.420 3.187 375 HE2 PHE 53 HE1 PHE 53 5.954 2.222 3.009 376 HZ PHE 53 HZ PHE 53 5.775 4.430 1.893 377 H GLY 54 HN GLY 54 2.847 1.717 8.214 378 1HA GLY 54 HA2 GLY 54 2.787 0.926 10.476 379 2HA GLY 54 HA1 GLY 54 2.437 2.564 11.002 380 H LYS 55 HN LYS 55 0.836 0.601 11.922 381 HA LYS 55 HA LYS 55 -1.536 0.296 10.251 382 1HB LYS 55 HB2 LYS 55 -2.318 -0.207 12.910 383 2HB LYS 55 HB1 LYS 55 -1.900 -1.400 11.686 384 1HG LYS 55 HG2 LYS 55 0.480 -1.241 12.370 385 2HG LYS 55 HG1 LYS 55 0.024 -0.098 13.633 386 1HD LYS 55 HD2 LYS 55 -1.312 -1.749 14.759 387 2HD LYS 55 HD1 LYS 55 -1.157 -2.876 13.411 388 1HE LYS 55 HE2 LYS 55 0.399 -3.592 15.102 389 2HE LYS 55 HE1 LYS 55 1.345 -2.853 13.810 390 1HZ LYS 55 HZ1 LYS 55 0.457 -0.973 15.790 391 2HZ LYS 55 HZ3 LYS 55 1.462 -2.179 16.431 392 3HZ LYS 55 HZ2 LYS 55 2.010 -1.216 15.142 393 H CYS 56 HN CYS 56 -3.157 1.744 10.054 394 HA CYS 56 HA CYS 56 -3.057 4.334 11.213 395 1HB CYS 56 HB2 CYS 56 -4.613 3.046 9.290 396 2HB CYS 56 HB1 CYS 56 -5.770 3.480 10.549 No H/Q in entry = 396 Start of MODEL 34 Raw file had 401 H/Q atoms Start of MODEL 34 1 1H LEU 1 HT1 LEU 1 12.542 12.485 4.325 2 2H LEU 1 HT3 LEU 1 13.855 13.220 5.106 3 3H LEU 1 HT2 LEU 1 12.370 13.053 5.916 4 HA LEU 1 HA LEU 1 11.450 14.833 4.935 5 1HB LEU 1 HB2 LEU 1 14.355 15.114 5.127 6 2HB LEU 1 HB1 LEU 1 13.653 16.202 3.929 7 HG LEU 1 HG LEU 1 12.117 16.027 6.435 8 1HD1 LEU 1 HD12 LEU 1 15.010 16.504 6.480 9 2HD1 LEU 1 HD11 LEU 1 14.084 17.837 7.167 10 3HD1 LEU 1 HD13 LEU 1 13.901 16.208 7.820 11 1HD2 LEU 1 HD23 LEU 1 12.658 17.848 4.267 12 2HD2 LEU 1 HD22 LEU 1 11.392 17.940 5.490 13 3HD2 LEU 1 HD21 LEU 1 12.972 18.656 5.802 14 H ALA 2 HN ALA 2 10.370 13.737 3.145 15 HA ALA 2 HA ALA 2 10.974 14.876 0.585 16 1HB ALA 2 HB3 ALA 2 12.477 12.554 1.197 17 2HB ALA 2 HB2 ALA 2 11.233 12.054 0.052 18 3HB ALA 2 HB1 ALA 2 12.342 13.360 -0.366 19 H ALA 3 HN ALA 3 9.689 13.286 -1.153 20 HA ALA 3 HA ALA 3 6.951 13.527 -0.488 21 1HB ALA 3 HB3 ALA 3 7.891 13.242 -2.807 22 2HB ALA 3 HB2 ALA 3 8.133 11.532 -2.442 23 3HB ALA 3 HB1 ALA 3 6.503 12.205 -2.470 24 H VAL 4 HN VAL 4 5.394 11.962 0.183 25 HA VAL 4 HA VAL 4 6.569 9.498 1.412 26 HB VAL 4 HB VAL 4 4.867 9.689 3.184 27 1HG1 VAL 4 HG12 VAL 4 7.091 10.799 3.439 28 2HG1 VAL 4 HG11 VAL 4 6.386 12.288 2.811 29 3HG1 VAL 4 HG13 VAL 4 5.814 11.618 4.338 30 1HG2 VAL 4 HG23 VAL 4 3.919 11.846 1.380 31 2HG2 VAL 4 HG22 VAL 4 3.002 10.807 2.470 32 3HG2 VAL 4 HG21 VAL 4 3.857 12.213 3.104 33 H SER 5 HN SER 5 5.905 7.822 0.147 34 HA SER 5 HA SER 5 3.118 7.181 -0.125 35 1HB SER 5 HB2 SER 5 3.851 9.086 -1.946 36 2HB SER 5 HB1 SER 5 4.183 7.611 -2.850 37 HG SER 5 HG SER 5 1.796 7.773 -1.410 38 H VAL 6 HN VAL 6 3.116 5.498 -2.273 39 HA VAL 6 HA VAL 6 5.507 3.754 -1.848 40 HB VAL 6 HB VAL 6 2.715 2.687 -2.286 41 1HG1 VAL 6 HG12 VAL 6 4.963 1.371 -2.608 42 2HG1 VAL 6 HG11 VAL 6 4.991 1.349 -0.844 43 3HG1 VAL 6 HG13 VAL 6 3.645 0.614 -1.715 44 1HG2 VAL 6 HG22 VAL 6 3.074 4.167 -0.155 45 2HG2 VAL 6 HG21 VAL 6 2.329 2.579 0.026 46 3HG2 VAL 6 HG23 VAL 6 4.034 2.802 0.419 47 H ASP 7 HN ASP 7 6.059 2.427 -3.689 48 HA ASP 7 HA ASP 7 5.377 3.707 -6.241 49 1HB ASP 7 HB2 ASP 7 7.698 2.852 -5.616 50 2HB ASP 7 HB1 ASP 7 7.056 1.223 -5.827 51 H CYS 8 HN CYS 8 4.372 2.584 -8.011 52 HA CYS 8 HA CYS 8 3.096 -0.023 -7.374 53 1HB CYS 8 HB2 CYS 8 1.661 2.558 -7.963 54 2HB CYS 8 HB1 CYS 8 0.937 1.010 -8.404 55 H SER 9 HN SER 9 5.240 0.605 -9.187 56 HA SER 9 HA SER 9 4.012 0.700 -11.871 57 1HB SER 9 HB2 SER 9 6.215 1.867 -11.205 58 2HB SER 9 HB1 SER 9 6.937 0.262 -11.266 59 HG SER 9 HG SER 9 5.338 1.101 -13.404 60 H GLU 10 HN GLU 10 4.011 -1.639 -9.766 61 HA GLU 10 HA GLU 10 4.355 -3.742 -11.828 62 1HB GLU 10 HB2 GLU 10 5.501 -4.249 -9.094 63 2HB GLU 10 HB1 GLU 10 5.876 -5.046 -10.621 64 1HG GLU 10 HG2 GLU 10 7.752 -3.711 -10.399 65 2HG GLU 10 HG1 GLU 10 6.703 -2.613 -11.295 66 H TYR 11 HN TYR 11 2.062 -2.509 -10.478 67 HA TYR 11 HA TYR 11 1.028 -4.883 -9.014 68 1HB TYR 11 HB2 TYR 11 0.735 -1.928 -8.548 69 2HB TYR 11 HB1 TYR 11 -0.522 -3.019 -7.980 70 HD1 TYR 11 HD1 TYR 11 0.042 -4.823 -6.316 71 HD2 TYR 11 HD2 TYR 11 2.899 -1.870 -7.553 72 HE1 TYR 11 HE1 TYR 11 1.489 -5.402 -4.376 73 HE2 TYR 11 HE2 TYR 11 4.344 -2.452 -5.632 74 HH TYR 11 HH TYR 11 4.721 -4.356 -4.132 75 HA PRO 12 HA PRO 12 -1.000 -4.738 -7.997 76 1HB PRO 12 HB2 PRO 12 -3.206 -6.381 -8.110 77 2HB PRO 12 HB1 PRO 12 -3.313 -4.621 -7.952 78 1HG PRO 12 HG2 PRO 12 -3.956 -6.310 -10.292 79 2HG PRO 12 HG1 PRO 12 -4.429 -4.635 -9.963 80 1HD PRO 12 HD2 PRO 12 -2.299 -5.570 -11.658 81 2HD PRO 12 HD1 PRO 12 -2.796 -3.918 -11.430 82 H LYS 13 HN LYS 13 -0.915 -6.934 -6.873 83 HA LYS 13 HA LYS 13 0.114 -9.053 -8.713 84 1HB LYS 13 HB2 LYS 13 1.229 -8.137 -6.050 85 2HB LYS 13 HB1 LYS 13 1.712 -9.635 -6.839 86 1HG LYS 13 HG2 LYS 13 2.593 -8.463 -8.735 87 2HG LYS 13 HG1 LYS 13 1.868 -6.944 -8.209 88 1HD LYS 13 HD2 LYS 13 3.421 -6.642 -6.491 89 2HD LYS 13 HD1 LYS 13 3.807 -8.362 -6.405 90 1HE LYS 13 HE2 LYS 13 4.442 -6.730 -8.864 91 2HE LYS 13 HE1 LYS 13 5.560 -6.818 -7.503 92 1HZ LYS 13 HZ3 LYS 13 4.455 -9.189 -8.904 93 2HZ LYS 13 HZ2 LYS 13 5.969 -8.500 -9.251 94 3HZ LYS 13 HZ1 LYS 13 5.670 -9.177 -7.722 95 HA PRO 14 HA PRO 14 -2.956 -11.385 -6.502 96 1HB PRO 14 HB2 PRO 14 -2.475 -13.773 -7.769 97 2HB PRO 14 HB1 PRO 14 -3.385 -12.439 -8.498 98 1HG PRO 14 HG2 PRO 14 -0.618 -13.365 -9.089 99 2HG PRO 14 HG1 PRO 14 -1.754 -12.491 -10.129 100 1HD PRO 14 HD2 PRO 14 0.453 -11.380 -8.767 101 2HD PRO 14 HD1 PRO 14 -0.835 -10.477 -9.538 102 H ALA 15 HN ALA 15 0.116 -11.311 -5.741 103 HA ALA 15 HA ALA 15 -0.102 -13.098 -3.487 104 1HB ALA 15 HB1 ALA 15 0.469 -14.555 -5.647 105 2HB ALA 15 HB3 ALA 15 2.101 -13.973 -5.316 106 3HB ALA 15 HB2 ALA 15 1.228 -14.896 -4.092 107 H CYS 16 HN CYS 16 1.322 -12.354 -1.913 108 HA CYS 16 HA CYS 16 3.837 -11.062 -2.707 109 1HB CYS 16 HB2 CYS 16 1.458 -9.503 -1.744 110 2HB CYS 16 HB1 CYS 16 3.080 -8.967 -1.317 111 H THR 17 HN THR 17 5.278 -11.683 -1.187 112 HA THR 17 HA THR 17 4.449 -12.636 1.434 113 HB THR 17 HB THR 17 7.062 -12.252 1.812 114 HG1 THR 17 HG1 THR 17 7.083 -12.707 -0.943 115 1HG2 THR 17 HG21 THR 17 5.477 -14.385 0.532 116 2HG2 THR 17 HG23 THR 17 7.205 -14.462 0.195 117 3HG2 THR 17 HG22 THR 17 6.630 -14.482 1.862 118 H LEU 18 HN LEU 18 7.056 -10.424 1.423 119 HA LEU 18 HA LEU 18 7.305 -8.346 2.389 120 1HB LEU 18 HB2 LEU 18 4.497 -8.222 1.369 121 2HB LEU 18 HB1 LEU 18 5.263 -6.846 2.165 122 HG LEU 18 HG LEU 18 6.461 -8.302 -0.202 123 1HD1 LEU 18 HD13 LEU 18 4.460 -6.100 -0.024 124 2HD1 LEU 18 HD12 LEU 18 5.745 -5.919 -1.219 125 3HD1 LEU 18 HD11 LEU 18 4.679 -7.323 -1.277 126 1HD2 LEU 18 HD22 LEU 18 7.087 -5.739 1.281 127 2HD2 LEU 18 HD21 LEU 18 8.139 -7.136 1.046 128 3HD2 LEU 18 HD23 LEU 18 7.739 -6.092 -0.319 129 H GLU 19 HN GLU 19 7.698 -8.958 4.404 130 HA GLU 19 HA GLU 19 6.129 -10.067 6.381 131 1HB GLU 19 HB2 GLU 19 7.879 -7.667 6.956 132 2HB GLU 19 HB1 GLU 19 7.545 -9.039 8.013 133 1HG GLU 19 HG2 GLU 19 9.380 -10.049 7.184 134 2HG GLU 19 HG1 GLU 19 8.564 -10.141 5.623 135 H TYR 20 HN TYR 20 5.332 -8.641 8.444 136 HA TYR 20 HA TYR 20 3.044 -7.172 7.406 137 1HB TYR 20 HB2 TYR 20 3.107 -8.681 9.488 138 2HB TYR 20 HB1 TYR 20 3.856 -7.312 10.309 139 HD1 TYR 20 HD2 TYR 20 1.138 -7.506 7.726 140 HD2 TYR 20 HD1 TYR 20 2.266 -6.306 11.694 141 HE1 TYR 20 HE2 TYR 20 -1.094 -6.463 8.045 142 HE2 TYR 20 HE1 TYR 20 0.037 -5.266 12.012 143 HH TYR 20 HH TYR 20 -1.931 -4.402 9.720 144 H ARG 21 HN ARG 21 4.079 -5.412 6.361 145 HA ARG 21 HA ARG 21 4.916 -3.225 8.231 146 1HB ARG 21 HB2 ARG 21 5.696 -3.167 5.332 147 2HB ARG 21 HB1 ARG 21 6.528 -2.471 6.719 148 1HG ARG 21 HG2 ARG 21 6.350 -5.435 6.697 149 2HG ARG 21 HG1 ARG 21 7.364 -4.720 5.448 150 1HD ARG 21 HD2 ARG 21 7.643 -3.691 8.240 151 2HD ARG 21 HD1 ARG 21 8.341 -5.265 7.858 152 HE ARG 21 HE ARG 21 9.317 -3.762 5.822 153 1HH1 ARG 21 HH21 ARG 21 9.287 -1.181 6.755 154 2HH1 ARG 21 HH22 ARG 21 10.568 -1.041 7.913 155 1HH2 ARG 21 HH11 ARG 21 10.874 -4.466 8.381 156 2HH2 ARG 21 HH12 ARG 21 11.471 -2.904 8.830 157 HA PRO 22 HA PRO 22 0.834 -2.595 6.144 158 1HB PRO 22 HB2 PRO 22 -0.269 -1.341 8.351 159 2HB PRO 22 HB1 PRO 22 -0.319 -3.092 8.038 160 1HG PRO 22 HG2 PRO 22 1.440 -1.547 9.908 161 2HG PRO 22 HG1 PRO 22 0.799 -3.193 10.072 162 1HD PRO 22 HD2 PRO 22 3.407 -2.627 9.325 163 2HD PRO 22 HD1 PRO 22 2.561 -4.132 8.907 164 H LEU 23 HN LEU 23 0.119 -0.873 5.026 165 HA LEU 23 HA LEU 23 1.259 1.804 5.746 166 1HB LEU 23 HB2 LEU 23 0.481 0.747 3.009 167 2HB LEU 23 HB1 LEU 23 1.112 2.362 3.346 168 HG LEU 23 HG LEU 23 2.809 0.315 4.518 169 1HD1 LEU 23 HD11 LEU 23 1.663 -0.507 2.136 170 2HD1 LEU 23 HD13 LEU 23 3.193 0.206 1.628 171 3HD1 LEU 23 HD12 LEU 23 3.182 -1.098 2.813 172 1HD2 LEU 23 HD22 LEU 23 3.055 2.872 3.481 173 2HD2 LEU 23 HD21 LEU 23 4.394 1.822 3.946 174 3HD2 LEU 23 HD23 LEU 23 3.856 1.872 2.269 175 H CYS 24 HN CYS 24 -0.289 3.263 6.345 176 HA CYS 24 HA CYS 24 -3.107 2.509 6.177 177 1HB CYS 24 HB2 CYS 24 -2.656 3.667 8.159 178 2HB CYS 24 HB1 CYS 24 -1.562 4.780 7.384 179 H GLY 25 HN GLY 25 -4.665 3.437 4.889 180 1HA GLY 25 HA2 GLY 25 -3.895 4.619 2.349 181 2HA GLY 25 HA1 GLY 25 -5.469 4.367 2.925 182 H SER 26 HN SER 26 -5.322 6.751 1.744 183 HA SER 26 HA SER 26 -4.657 8.738 3.841 184 1HB SER 26 HB2 SER 26 -4.083 9.007 1.323 185 2HB SER 26 HB1 SER 26 -5.793 9.377 1.118 186 HG SER 26 HG SER 26 -5.311 11.298 1.794 187 H ASP 27 HN ASP 27 -7.204 6.814 3.171 188 HA ASP 27 HA ASP 27 -9.212 8.890 3.920 189 1HB ASP 27 HB2 ASP 27 -10.773 6.823 3.243 190 2HB ASP 27 HB1 ASP 27 -10.148 7.945 2.035 191 H ASN 28 HN ASN 28 -7.850 5.748 4.752 192 HA ASN 28 HA ASN 28 -7.823 5.639 7.388 193 1HB ASN 28 HB2 ASN 28 -10.721 5.852 6.677 194 2HB ASN 28 HB1 ASN 28 -10.269 4.736 7.952 195 1HD2 ASN 28 HD22 ASN 28 -10.666 8.429 9.094 196 2HD2 ASN 28 HD21 ASN 28 -11.546 7.609 7.897 197 H LYS 29 HN LYS 29 -7.988 3.919 4.618 198 HA LYS 29 HA LYS 29 -8.694 1.360 5.958 199 1HB LYS 29 HB2 LYS 29 -7.886 1.362 3.089 200 2HB LYS 29 HB1 LYS 29 -9.176 0.485 3.904 201 1HG LYS 29 HG2 LYS 29 -10.446 2.627 4.126 202 2HG LYS 29 HG1 LYS 29 -9.199 3.413 3.165 203 1HD LYS 29 HD2 LYS 29 -10.067 2.623 1.243 204 2HD LYS 29 HD1 LYS 29 -10.117 0.979 1.880 205 1HE LYS 29 HE2 LYS 29 -12.165 1.981 3.272 206 2HE LYS 29 HE1 LYS 29 -12.235 3.084 1.897 207 1HZ LYS 29 HZ1 LYS 29 -11.841 0.472 0.951 208 2HZ LYS 29 HZ3 LYS 29 -13.144 0.451 2.036 209 3HZ LYS 29 HZ2 LYS 29 -13.172 1.497 0.697 210 H THR 30 HN THR 30 -7.086 0.245 6.869 211 HA THR 30 HA THR 30 -4.276 0.805 6.211 212 HB THR 30 HB THR 30 -5.692 -0.958 8.219 213 HG1 THR 30 HG1 THR 30 -4.991 0.524 9.592 214 1HG2 THR 30 HG23 THR 30 -2.792 -0.967 7.403 215 2HG2 THR 30 HG22 THR 30 -3.251 -1.336 9.064 216 3HG2 THR 30 HG21 THR 30 -3.850 -2.336 7.741 217 H TYR 31 HN TYR 31 -2.808 -0.799 5.410 218 HA TYR 31 HA TYR 31 -4.097 -3.206 4.195 219 1HB TYR 31 HB2 TYR 31 -2.207 -1.221 2.957 220 2HB TYR 31 HB1 TYR 31 -2.291 -2.871 2.356 221 HD1 TYR 31 HD1 TYR 31 -4.343 0.167 3.041 222 HD2 TYR 31 HD2 TYR 31 -4.125 -3.631 1.045 223 HE1 TYR 31 HE1 TYR 31 -6.438 0.688 1.822 224 HE2 TYR 31 HE2 TYR 31 -6.217 -3.107 -0.177 225 HH TYR 31 HH TYR 31 -8.328 -0.775 0.712 226 H GLY 32 HN GLY 32 -2.625 -5.083 4.036 227 1HA GLY 32 HA2 GLY 32 -1.086 -5.426 6.369 228 2HA GLY 32 HA1 GLY 32 -0.949 -6.457 4.955 229 H ASN 33 HN ASN 33 -0.121 -4.161 3.229 230 HA ASN 33 HA ASN 33 2.152 -2.904 4.336 231 1HB ASN 33 HB2 ASN 33 3.973 -4.304 3.464 232 2HB ASN 33 HB1 ASN 33 2.972 -5.218 4.560 233 1HD2 ASN 33 HD22 ASN 33 2.994 -7.610 1.910 234 2HD2 ASN 33 HD21 ASN 33 3.686 -7.201 3.403 235 H LYS 34 HN LYS 34 3.856 -3.287 1.960 236 HA LYS 34 HA LYS 34 2.702 -1.220 0.372 237 1HB LYS 34 HB2 LYS 34 4.709 -1.746 -1.082 238 2HB LYS 34 HB1 LYS 34 5.067 -1.305 0.573 239 1HG LYS 34 HG2 LYS 34 5.628 -3.487 1.169 240 2HG LYS 34 HG1 LYS 34 4.686 -4.198 -0.142 241 1HD LYS 34 HD2 LYS 34 7.209 -2.561 -0.538 242 2HD LYS 34 HD1 LYS 34 7.154 -4.325 -0.539 243 1HE LYS 34 HE2 LYS 34 6.669 -4.230 -2.739 244 2HE LYS 34 HE1 LYS 34 5.114 -3.522 -2.301 245 1HZ LYS 34 HZ2 LYS 34 6.733 -1.407 -2.099 246 2HZ LYS 34 HZ1 LYS 34 7.491 -2.254 -3.362 247 3HZ LYS 34 HZ3 LYS 34 5.862 -1.801 -3.503 248 H CYS 35 HN CYS 35 2.934 -4.745 -0.117 249 HA CYS 35 HA CYS 35 2.008 -4.611 -2.815 250 1HB CYS 35 HB2 CYS 35 2.805 -6.651 -0.929 251 2HB CYS 35 HB1 CYS 35 1.331 -7.127 -1.766 252 H ASN 36 HN ASN 36 0.428 -5.458 0.258 253 HA ASN 36 HA ASN 36 -2.208 -5.754 -0.831 254 1HB ASN 36 HB2 ASN 36 -2.046 -4.648 1.916 255 2HB ASN 36 HB1 ASN 36 -2.902 -6.068 1.329 256 1HD2 ASN 36 HD22 ASN 36 0.272 -8.011 1.483 257 2HD2 ASN 36 HD21 ASN 36 -0.844 -7.598 0.285 258 H PHE 37 HN PHE 37 -0.451 -2.972 0.443 259 HA PHE 37 HA PHE 37 -2.663 -1.124 0.374 260 1HB PHE 37 HB2 PHE 37 -0.476 -0.905 1.597 261 2HB PHE 37 HB1 PHE 37 0.256 -0.366 0.195 262 HD1 PHE 37 HD1 PHE 37 -2.623 0.471 2.390 263 HD2 PHE 37 HD2 PHE 37 0.117 1.687 -0.640 264 HE1 PHE 37 HE1 PHE 37 -3.502 2.776 2.559 265 HE2 PHE 37 HE2 PHE 37 -0.720 3.997 -0.510 266 HZ PHE 37 HZ PHE 37 -2.520 4.568 1.094 267 H CYS 38 HN CYS 38 -0.171 -2.005 -1.854 268 HA CYS 38 HA CYS 38 -0.944 0.140 -3.703 269 1HB CYS 38 HB2 CYS 38 1.385 -0.601 -3.792 270 2HB CYS 38 HB1 CYS 38 0.883 -2.230 -4.247 271 H ASN 39 HN ASN 39 -1.869 -3.173 -3.157 272 HA ASN 39 HA ASN 39 -3.038 -3.683 -5.739 273 1HB ASN 39 HB2 ASN 39 -3.250 -4.837 -3.002 274 2HB ASN 39 HB1 ASN 39 -4.631 -5.107 -4.061 275 1HD2 ASN 39 HD22 ASN 39 -1.606 -7.522 -4.546 276 2HD2 ASN 39 HD21 ASN 39 -2.065 -6.758 -3.107 277 H ALA 40 HN ALA 40 -3.824 -1.634 -3.115 278 HA ALA 40 HA ALA 40 -6.637 -1.312 -3.944 279 1HB ALA 40 HB1 ALA 40 -4.996 0.075 -1.795 280 2HB ALA 40 HB3 ALA 40 -6.726 0.300 -2.050 281 3HB ALA 40 HB2 ALA 40 -6.107 -1.268 -1.534 282 H VAL 41 HN VAL 41 -3.574 0.457 -3.836 283 HA VAL 41 HA VAL 41 -4.470 2.910 -4.974 284 HB VAL 41 HB VAL 41 -1.782 1.526 -5.250 285 1HG1 VAL 41 HG13 VAL 41 -2.728 3.768 -6.590 286 2HG1 VAL 41 HG12 VAL 41 -1.841 4.447 -5.226 287 3HG1 VAL 41 HG11 VAL 41 -1.033 3.351 -6.345 288 1HG2 VAL 41 HG21 VAL 41 -3.091 2.527 -2.962 289 2HG2 VAL 41 HG23 VAL 41 -1.386 2.099 -3.104 290 3HG2 VAL 41 HG22 VAL 41 -1.906 3.758 -3.401 291 H VAL 42 HN VAL 42 -3.874 -0.219 -6.316 292 HA VAL 42 HA VAL 42 -3.877 0.757 -9.103 293 HB VAL 42 HB VAL 42 -3.696 -1.684 -9.660 294 1HG1 VAL 42 HG12 VAL 42 -1.743 -0.048 -8.746 295 2HG1 VAL 42 HG11 VAL 42 -1.641 -1.347 -7.559 296 3HG1 VAL 42 HG13 VAL 42 -1.449 -1.705 -9.274 297 1HG2 VAL 42 HG21 VAL 42 -4.331 -1.869 -6.805 298 2HG2 VAL 42 HG23 VAL 42 -4.588 -3.043 -8.089 299 3HG2 VAL 42 HG22 VAL 42 -3.006 -2.900 -7.326 300 H GLU 43 HN GLU 43 -5.954 -0.938 -6.801 301 HA GLU 43 HA GLU 43 -8.099 -1.183 -8.827 302 1HB GLU 43 HB2 GLU 43 -7.420 -2.797 -6.724 303 2HB GLU 43 HB1 GLU 43 -8.700 -1.833 -6.011 304 1HG GLU 43 HG2 GLU 43 -10.313 -2.626 -7.457 305 2HG GLU 43 HG1 GLU 43 -9.148 -2.937 -8.746 306 H SER 44 HN SER 44 -7.047 1.436 -7.509 307 HA SER 44 HA SER 44 -9.781 2.460 -6.894 308 1HB SER 44 HB2 SER 44 -8.937 2.248 -4.704 309 2HB SER 44 HB1 SER 44 -7.312 2.728 -5.188 310 HG SER 44 HG SER 44 -7.879 4.705 -4.801 311 H ASN 45 HN ASN 45 -7.407 2.676 -9.007 312 HA ASN 45 HA ASN 45 -6.773 4.343 -10.527 313 1HB ASN 45 HB2 ASN 45 -9.220 5.459 -9.250 314 2HB ASN 45 HB1 ASN 45 -8.153 6.616 -10.040 315 1HD2 ASN 45 HD22 ASN 45 -10.143 3.849 -12.308 316 2HD2 ASN 45 HD21 ASN 45 -10.070 3.664 -10.622 317 H GLY 46 HN GLY 46 -6.033 4.275 -7.413 318 1HA GLY 46 HA2 GLY 46 -4.142 5.263 -6.372 319 2HA GLY 46 HA1 GLY 46 -4.067 6.444 -7.677 320 H THR 47 HN THR 47 -7.184 6.061 -6.307 321 HA THR 47 HA THR 47 -6.984 8.756 -5.126 322 HB THR 47 HB THR 47 -9.349 8.754 -5.077 323 HG1 THR 47 HG1 THR 47 -10.545 6.893 -5.040 324 1HG2 THR 47 HG21 THR 47 -7.999 7.813 -7.409 325 2HG2 THR 47 HG23 THR 47 -9.565 7.004 -7.323 326 3HG2 THR 47 HG22 THR 47 -9.480 8.766 -7.318 327 H LEU 48 HN LEU 48 -6.257 5.739 -4.056 328 HA LEU 48 HA LEU 48 -7.485 5.844 -1.414 329 1HB LEU 48 HB2 LEU 48 -7.075 3.639 -2.036 330 2HB LEU 48 HB1 LEU 48 -5.580 4.050 -2.869 331 HG LEU 48 HG LEU 48 -4.415 4.326 -0.755 332 1HD1 LEU 48 HD12 LEU 48 -7.152 4.498 0.235 333 2HD1 LEU 48 HD11 LEU 48 -6.167 3.393 1.195 334 3HD1 LEU 48 HD13 LEU 48 -5.657 5.066 0.975 335 1HD2 LEU 48 HD21 LEU 48 -5.832 1.854 -1.466 336 2HD2 LEU 48 HD23 LEU 48 -4.140 2.089 -1.027 337 3HD2 LEU 48 HD22 LEU 48 -5.362 1.912 0.233 338 H THR 49 HN THR 49 -4.128 5.918 -2.487 339 HA THR 49 HA THR 49 -2.228 6.938 -1.652 340 HB THR 49 HB THR 49 -3.083 9.137 -0.262 341 HG1 THR 49 HG1 THR 49 -4.873 9.901 -1.468 342 1HG2 THR 49 HG23 THR 49 -1.640 8.720 -2.448 343 2HG2 THR 49 HG22 THR 49 -3.120 9.261 -3.240 344 3HG2 THR 49 HG21 THR 49 -2.301 10.315 -2.088 345 H LEU 50 HN LEU 50 -1.216 7.594 0.551 346 HA LEU 50 HA LEU 50 -2.588 6.069 2.688 347 1HB LEU 50 HB2 LEU 50 -0.781 4.711 2.531 348 2HB LEU 50 HB1 LEU 50 0.010 5.808 1.416 349 HG LEU 50 HG LEU 50 0.262 7.018 3.964 350 1HD1 LEU 50 HD12 LEU 50 0.323 4.050 3.979 351 2HD1 LEU 50 HD11 LEU 50 1.562 4.905 4.899 352 3HD1 LEU 50 HD13 LEU 50 -0.144 5.174 5.257 353 1HD2 LEU 50 HD21 LEU 50 2.033 5.546 2.031 354 2HD2 LEU 50 HD23 LEU 50 2.030 7.260 2.443 355 3HD2 LEU 50 HD22 LEU 50 2.683 6.082 3.581 356 H SER 51 HN SER 51 -2.061 6.809 4.888 357 HA SER 51 HA SER 51 -1.820 9.714 4.981 358 1HB SER 51 HB2 SER 51 -2.981 9.515 6.927 359 2HB SER 51 HB1 SER 51 -3.775 8.283 6.088 360 HG SER 51 HG SER 51 -2.690 8.134 8.374 361 H HIS 52 HN HIS 52 -0.789 6.853 6.814 362 HA HIS 52 HA HIS 52 1.891 8.067 7.220 363 1HB HIS 52 HB2 HIS 52 1.831 7.601 9.586 364 2HB HIS 52 HB1 HIS 52 0.343 8.476 9.213 365 HD1 HIS 52 HD1 HIS 52 1.504 5.433 10.790 366 HD2 HIS 52 HD2 HIS 52 -1.898 6.495 8.634 367 HE1 HIS 52 HE1 HIS 52 -0.220 3.623 11.197 368 H PHE 53 HN PHE 53 3.541 6.413 7.546 369 HA PHE 53 HA PHE 53 2.917 3.872 6.294 370 1HB PHE 53 HB2 PHE 53 5.369 4.889 7.750 371 2HB PHE 53 HB1 PHE 53 5.269 3.286 7.020 372 HD1 PHE 53 HD2 PHE 53 4.917 6.924 6.254 373 HD2 PHE 53 HD1 PHE 53 5.637 2.982 4.709 374 HE1 PHE 53 HE2 PHE 53 5.463 7.893 4.038 375 HE2 PHE 53 HE1 PHE 53 6.181 3.950 2.491 376 HZ PHE 53 HZ PHE 53 6.093 6.406 2.155 377 H GLY 54 HN GLY 54 1.782 2.334 7.383 378 1HA GLY 54 HA2 GLY 54 2.386 0.768 9.430 379 2HA GLY 54 HA1 GLY 54 1.917 2.212 10.306 380 H LYS 55 HN LYS 55 0.345 0.392 10.992 381 HA LYS 55 HA LYS 55 -1.947 0.054 9.166 382 1HB LYS 55 HB2 LYS 55 -2.796 -0.931 11.588 383 2HB LYS 55 HB1 LYS 55 -2.023 -1.899 10.340 384 1HG LYS 55 HG2 LYS 55 0.103 -1.734 11.407 385 2HG LYS 55 HG1 LYS 55 -0.438 -0.415 12.447 386 1HD LYS 55 HD2 LYS 55 -2.251 -2.418 13.026 387 2HD LYS 55 HD1 LYS 55 -0.741 -3.307 12.811 388 1HE LYS 55 HE2 LYS 55 -0.576 -2.722 15.055 389 2HE LYS 55 HE1 LYS 55 0.249 -1.357 14.302 390 1HZ LYS 55 HZ3 LYS 55 -2.177 -0.416 14.221 391 2HZ LYS 55 HZ2 LYS 55 -2.412 -1.484 15.521 392 3HZ LYS 55 HZ1 LYS 55 -1.230 -0.267 15.622 393 H CYS 56 HN CYS 56 -3.017 2.002 8.977 394 HA CYS 56 HA CYS 56 -3.341 4.098 10.719 395 1HB CYS 56 HB2 CYS 56 -4.757 3.115 8.452 396 2HB CYS 56 HB1 CYS 56 -5.952 3.544 9.676 No H/Q in entry = 396 Start of MODEL 35 Raw file had 401 H/Q atoms Start of MODEL 35 1 1H LEU 1 HT1 LEU 1 10.297 15.873 1.974 2 2H LEU 1 HT3 LEU 1 11.172 15.062 0.769 3 3H LEU 1 HT2 LEU 1 11.556 16.669 1.158 4 HA LEU 1 HA LEU 1 9.797 17.541 0.035 5 1HB LEU 1 HB2 LEU 1 11.131 15.349 -1.247 6 2HB LEU 1 HB1 LEU 1 9.449 15.370 -1.778 7 HG LEU 1 HG LEU 1 10.446 18.069 -1.695 8 1HD1 LEU 1 HD11 LEU 1 12.270 15.996 -2.802 9 2HD1 LEU 1 HD13 LEU 1 12.008 17.424 -3.805 10 3HD1 LEU 1 HD12 LEU 1 12.642 17.599 -2.168 11 1HD2 LEU 1 HD23 LEU 1 9.189 16.157 -3.593 12 2HD2 LEU 1 HD22 LEU 1 8.735 17.816 -3.201 13 3HD2 LEU 1 HD21 LEU 1 10.063 17.505 -4.320 14 H ALA 2 HN ALA 2 7.539 17.503 -0.467 15 HA ALA 2 HA ALA 2 5.889 16.066 1.355 16 1HB ALA 2 HB1 ALA 2 5.187 18.165 0.248 17 2HB ALA 2 HB3 ALA 2 5.116 17.321 -1.298 18 3HB ALA 2 HB2 ALA 2 4.003 16.881 -0.003 19 H ALA 3 HN ALA 3 3.827 14.901 -0.009 20 HA ALA 3 HA ALA 3 3.203 12.854 -0.968 21 1HB ALA 3 HB2 ALA 3 5.019 14.143 -2.788 22 2HB ALA 3 HB1 ALA 3 5.296 12.402 -2.830 23 3HB ALA 3 HB3 ALA 3 3.687 13.046 -3.156 24 H VAL 4 HN VAL 4 3.658 11.543 0.858 25 HA VAL 4 HA VAL 4 6.256 10.067 0.686 26 HB VAL 4 HB VAL 4 6.055 9.778 3.183 27 1HG1 VAL 4 HG11 VAL 4 7.304 11.692 1.857 28 2HG1 VAL 4 HG13 VAL 4 6.077 12.720 2.598 29 3HG1 VAL 4 HG12 VAL 4 7.168 11.777 3.613 30 1HG2 VAL 4 HG22 VAL 4 3.798 11.745 2.725 31 2HG2 VAL 4 HG21 VAL 4 3.714 10.180 3.532 32 3HG2 VAL 4 HG23 VAL 4 4.565 11.521 4.298 33 H SER 5 HN SER 5 4.986 8.564 -0.694 34 HA SER 5 HA SER 5 3.447 6.663 1.003 35 1HB SER 5 HB2 SER 5 1.632 6.560 -0.459 36 2HB SER 5 HB1 SER 5 2.032 8.273 -0.519 37 HG SER 5 HG SER 5 3.513 7.459 -2.323 38 H VAL 6 HN VAL 6 3.031 4.592 -0.477 39 HA VAL 6 HA VAL 6 5.698 3.711 -1.310 40 HB VAL 6 HB VAL 6 3.029 2.271 -1.278 41 1HG1 VAL 6 HG12 VAL 6 5.859 1.308 -1.777 42 2HG1 VAL 6 HG11 VAL 6 4.512 0.229 -1.413 43 3HG1 VAL 6 HG13 VAL 6 4.488 1.204 -2.882 44 1HG2 VAL 6 HG22 VAL 6 4.128 3.069 0.923 45 2HG2 VAL 6 HG21 VAL 6 3.708 1.360 0.802 46 3HG2 VAL 6 HG23 VAL 6 5.380 1.874 0.578 47 H ASP 7 HN ASP 7 5.904 2.496 -3.432 48 HA ASP 7 HA ASP 7 4.496 4.041 -5.561 49 1HB ASP 7 HB2 ASP 7 6.985 4.173 -5.519 50 2HB ASP 7 HB1 ASP 7 7.056 2.422 -5.729 51 H CYS 8 HN CYS 8 3.004 2.951 -6.757 52 HA CYS 8 HA CYS 8 3.147 -0.031 -6.724 53 1HB CYS 8 HB2 CYS 8 0.638 1.594 -7.179 54 2HB CYS 8 HB1 CYS 8 0.759 -0.126 -6.808 55 H SER 9 HN SER 9 4.578 1.533 -8.627 56 HA SER 9 HA SER 9 2.980 1.604 -11.086 57 1HB SER 9 HB2 SER 9 4.758 3.278 -10.712 58 2HB SER 9 HB1 SER 9 5.959 1.990 -10.668 59 HG SER 9 HG SER 9 5.989 2.563 -12.743 60 H GLU 10 HN GLU 10 4.007 -0.895 -9.410 61 HA GLU 10 HA GLU 10 4.591 -2.512 -11.850 62 1HB GLU 10 HB2 GLU 10 5.796 -3.150 -9.155 63 2HB GLU 10 HB1 GLU 10 6.284 -3.744 -10.743 64 1HG GLU 10 HG2 GLU 10 7.866 -2.119 -10.645 65 2HG GLU 10 HG1 GLU 10 6.543 -1.024 -11.051 66 H TYR 11 HN TYR 11 2.270 -1.838 -9.908 67 HA TYR 11 HA TYR 11 1.558 -4.589 -9.067 68 1HB TYR 11 HB2 TYR 11 0.868 -1.808 -8.182 69 2HB TYR 11 HB1 TYR 11 -0.313 -3.076 -7.888 70 HD1 TYR 11 HD2 TYR 11 3.052 -1.835 -7.140 71 HD2 TYR 11 HD1 TYR 11 0.228 -4.980 -6.384 72 HE1 TYR 11 HE2 TYR 11 4.431 -2.607 -5.233 73 HE2 TYR 11 HE1 TYR 11 1.627 -5.765 -4.476 74 HH TYR 11 HH TYR 11 4.567 -5.247 -4.029 75 HA PRO 12 HA PRO 12 -0.584 -4.796 -8.100 76 1HB PRO 12 HB2 PRO 12 -2.669 -6.546 -8.491 77 2HB PRO 12 HB1 PRO 12 -2.894 -4.824 -8.143 78 1HG PRO 12 HG2 PRO 12 -3.364 -6.269 -10.673 79 2HG PRO 12 HG1 PRO 12 -3.919 -4.658 -10.195 80 1HD PRO 12 HD2 PRO 12 -1.682 -5.352 -11.876 81 2HD PRO 12 HD1 PRO 12 -2.265 -3.735 -11.534 82 H LYS 13 HN LYS 13 -0.063 -6.890 -7.171 83 HA LYS 13 HA LYS 13 1.220 -8.725 -9.146 84 1HB LYS 13 HB2 LYS 13 1.930 -7.743 -6.452 85 2HB LYS 13 HB1 LYS 13 2.221 -9.459 -6.721 86 1HG LYS 13 HG2 LYS 13 3.533 -8.948 -8.729 87 2HG LYS 13 HG1 LYS 13 3.198 -7.227 -8.519 88 1HD LYS 13 HD2 LYS 13 4.210 -7.652 -6.112 89 2HD LYS 13 HD1 LYS 13 4.987 -9.016 -6.918 90 1HE LYS 13 HE2 LYS 13 5.470 -7.101 -8.751 91 2HE LYS 13 HE1 LYS 13 5.414 -6.099 -7.301 92 1HZ LYS 13 HZ3 LYS 13 7.045 -8.565 -7.531 93 2HZ LYS 13 HZ2 LYS 13 7.647 -7.007 -7.844 94 3HZ LYS 13 HZ1 LYS 13 7.094 -7.411 -6.289 95 HA PRO 14 HA PRO 14 -1.754 -11.758 -7.893 96 1HB PRO 14 HB2 PRO 14 -0.565 -13.902 -9.134 97 2HB PRO 14 HB1 PRO 14 -1.498 -12.663 -9.992 98 1HG PRO 14 HG2 PRO 14 1.450 -13.070 -9.910 99 2HG PRO 14 HG1 PRO 14 0.459 -12.300 -11.158 100 1HD PRO 14 HD2 PRO 14 2.034 -10.969 -9.241 101 2HD PRO 14 HD1 PRO 14 0.809 -10.226 -10.245 102 H ALA 15 HN ALA 15 0.999 -11.264 -6.401 103 HA ALA 15 HA ALA 15 0.611 -13.427 -4.473 104 1HB ALA 15 HB1 ALA 15 2.163 -14.305 -6.357 105 2HB ALA 15 HB3 ALA 15 3.361 -13.195 -5.692 106 3HB ALA 15 HB2 ALA 15 2.712 -14.493 -4.691 107 H CYS 16 HN CYS 16 0.547 -12.134 -2.680 108 HA CYS 16 HA CYS 16 2.338 -9.788 -2.510 109 1HB CYS 16 HB2 CYS 16 0.164 -10.796 -0.647 110 2HB CYS 16 HB1 CYS 16 1.071 -9.302 -0.420 111 H THR 17 HN THR 17 4.096 -9.670 -1.147 112 HA THR 17 HA THR 17 5.357 -12.040 -0.218 113 HB THR 17 HB THR 17 6.922 -10.583 0.909 114 HG1 THR 17 HG1 THR 17 4.696 -8.938 0.984 115 1HG2 THR 17 HG21 THR 17 6.831 -10.541 -1.615 116 2HG2 THR 17 HG23 THR 17 5.877 -9.061 -1.490 117 3HG2 THR 17 HG22 THR 17 7.533 -9.097 -0.885 118 H LEU 18 HN LEU 18 6.058 -11.310 2.498 119 HA LEU 18 HA LEU 18 3.416 -11.628 3.850 120 1HB LEU 18 HB2 LEU 18 5.936 -13.232 4.365 121 2HB LEU 18 HB1 LEU 18 4.492 -13.289 5.376 122 HG LEU 18 HG LEU 18 4.300 -13.772 2.409 123 1HD1 LEU 18 HD11 LEU 18 5.843 -15.347 4.160 124 2HD1 LEU 18 HD13 LEU 18 4.317 -16.210 3.973 125 3HD1 LEU 18 HD12 LEU 18 5.276 -15.797 2.552 126 1HD2 LEU 18 HD21 LEU 18 2.602 -14.025 4.819 127 2HD2 LEU 18 HD23 LEU 18 2.137 -13.751 3.140 128 3HD2 LEU 18 HD22 LEU 18 2.502 -15.383 3.698 129 H GLU 19 HN GLU 19 6.641 -10.271 3.925 130 HA GLU 19 HA GLU 19 7.060 -9.605 6.578 131 1HB GLU 19 HB2 GLU 19 7.758 -7.260 5.587 132 2HB GLU 19 HB1 GLU 19 8.671 -8.704 5.148 133 1HG GLU 19 HG2 GLU 19 6.322 -8.220 3.443 134 2HG GLU 19 HG1 GLU 19 7.549 -6.958 3.344 135 H TYR 20 HN TYR 20 6.406 -7.643 7.852 136 HA TYR 20 HA TYR 20 3.584 -6.967 7.186 137 1HB TYR 20 HB2 TYR 20 4.140 -8.094 9.408 138 2HB TYR 20 HB1 TYR 20 4.901 -6.571 9.874 139 HD1 TYR 20 HD2 TYR 20 1.839 -7.200 7.812 140 HD2 TYR 20 HD1 TYR 20 3.458 -5.581 11.447 141 HE1 TYR 20 HE2 TYR 20 -0.376 -6.241 8.370 142 HE2 TYR 20 HE1 TYR 20 1.240 -4.624 12.007 143 HH TYR 20 HH TYR 20 -1.012 -3.979 10.108 144 H ARG 21 HN ARG 21 3.518 -5.105 6.086 145 HA ARG 21 HA ARG 21 4.853 -2.722 7.286 146 1HB ARG 21 HB2 ARG 21 4.560 -2.990 4.297 147 2HB ARG 21 HB1 ARG 21 5.664 -1.963 5.212 148 1HG ARG 21 HG2 ARG 21 6.717 -4.172 6.050 149 2HG ARG 21 HG1 ARG 21 5.843 -4.934 4.720 150 1HD ARG 21 HD2 ARG 21 7.675 -4.396 3.485 151 2HD ARG 21 HD1 ARG 21 6.978 -2.777 3.462 152 HE ARG 21 HE ARG 21 8.945 -3.591 5.563 153 1HH1 ARG 21 HH11 ARG 21 8.013 -0.937 6.039 154 2HH1 ARG 21 HH12 ARG 21 9.044 0.076 5.083 155 1HH2 ARG 21 HH21 ARG 21 10.169 -2.513 3.071 156 2HH2 ARG 21 HH22 ARG 21 10.263 -0.816 3.405 157 HA PRO 22 HA PRO 22 0.314 -2.328 6.757 158 1HB PRO 22 HB2 PRO 22 -0.012 -0.899 9.100 159 2HB PRO 22 HB1 PRO 22 -0.081 -2.675 8.984 160 1HG PRO 22 HG2 PRO 22 2.143 -0.928 9.980 161 2HG PRO 22 HG1 PRO 22 1.682 -2.562 10.493 162 1HD PRO 22 HD2 PRO 22 3.830 -2.004 8.812 163 2HD PRO 22 HD1 PRO 22 2.994 -3.572 8.880 164 H LEU 23 HN LEU 23 0.122 -0.832 5.093 165 HA LEU 23 HA LEU 23 1.136 1.921 5.631 166 1HB LEU 23 HB2 LEU 23 -0.060 0.963 3.038 167 2HB LEU 23 HB1 LEU 23 1.106 2.260 3.300 168 HG LEU 23 HG LEU 23 1.897 -0.507 4.108 169 1HD1 LEU 23 HD12 LEU 23 1.223 0.377 1.381 170 2HD1 LEU 23 HD11 LEU 23 2.796 -0.399 1.555 171 3HD1 LEU 23 HD13 LEU 23 1.334 -1.255 2.045 172 1HD2 LEU 23 HD23 LEU 23 3.283 1.638 4.380 173 2HD2 LEU 23 HD22 LEU 23 4.080 0.283 3.582 174 3HD2 LEU 23 HD21 LEU 23 3.447 1.621 2.625 175 H CYS 24 HN CYS 24 -0.324 3.438 6.262 176 HA CYS 24 HA CYS 24 -3.178 2.778 6.281 177 1HB CYS 24 HB2 CYS 24 -2.584 4.038 8.166 178 2HB CYS 24 HB1 CYS 24 -1.472 5.037 7.259 179 H GLY 25 HN GLY 25 -4.623 3.387 4.730 180 1HA GLY 25 HA2 GLY 25 -3.801 4.555 2.235 181 2HA GLY 25 HA1 GLY 25 -5.404 4.348 2.766 182 H SER 26 HN SER 26 -5.207 6.742 1.566 183 HA SER 26 HA SER 26 -4.474 8.698 3.687 184 1HB SER 26 HB2 SER 26 -3.799 9.337 1.466 185 2HB SER 26 HB1 SER 26 -5.411 9.036 0.825 186 HG SER 26 HG SER 26 -6.005 10.934 1.508 187 H ASP 27 HN ASP 27 -6.938 6.744 3.447 188 HA ASP 27 HA ASP 27 -8.998 8.819 4.076 189 1HB ASP 27 HB2 ASP 27 -10.660 7.007 3.551 190 2HB ASP 27 HB1 ASP 27 -9.685 7.489 2.162 191 H ASN 28 HN ASN 28 -7.433 5.844 5.067 192 HA ASN 28 HA ASN 28 -7.084 5.729 7.595 193 1HB ASN 28 HB2 ASN 28 -9.053 7.087 8.168 194 2HB ASN 28 HB1 ASN 28 -10.117 5.833 7.523 195 1HD2 ASN 28 HD22 ASN 28 -10.065 5.056 11.086 196 2HD2 ASN 28 HD21 ASN 28 -10.810 6.133 10.007 197 H LYS 29 HN LYS 29 -7.005 3.989 5.332 198 HA LYS 29 HA LYS 29 -8.258 1.529 6.496 199 1HB LYS 29 HB2 LYS 29 -9.035 2.384 4.162 200 2HB LYS 29 HB1 LYS 29 -7.476 1.782 3.597 201 1HG LYS 29 HG2 LYS 29 -8.534 -0.213 3.384 202 2HG LYS 29 HG1 LYS 29 -8.366 -0.316 5.137 203 1HD LYS 29 HD2 LYS 29 -10.597 1.155 5.056 204 2HD LYS 29 HD1 LYS 29 -10.771 0.349 3.497 205 1HE LYS 29 HE2 LYS 29 -10.316 -1.841 4.732 206 2HE LYS 29 HE1 LYS 29 -10.531 -0.930 6.226 207 1HZ LYS 29 HZ3 LYS 29 -12.711 -0.176 5.216 208 2HZ LYS 29 HZ2 LYS 29 -12.503 -1.418 4.076 209 3HZ LYS 29 HZ1 LYS 29 -12.630 -1.790 5.730 210 H THR 30 HN THR 30 -6.595 0.548 7.585 211 HA THR 30 HA THR 30 -3.828 0.738 6.694 212 HB THR 30 HB THR 30 -5.236 -0.845 8.854 213 HG1 THR 30 HG1 THR 30 -4.791 1.417 9.103 214 1HG2 THR 30 HG22 THR 30 -2.328 -0.939 8.018 215 2HG2 THR 30 HG21 THR 30 -2.899 -1.474 9.599 216 3HG2 THR 30 HG23 THR 30 -3.452 -2.292 8.138 217 H TYR 31 HN TYR 31 -2.742 -0.674 5.393 218 HA TYR 31 HA TYR 31 -4.176 -3.150 4.514 219 1HB TYR 31 HB2 TYR 31 -2.302 -1.265 3.108 220 2HB TYR 31 HB1 TYR 31 -2.455 -2.929 2.556 221 HD1 TYR 31 HD1 TYR 31 -4.394 0.165 3.297 222 HD2 TYR 31 HD2 TYR 31 -4.371 -3.649 1.326 223 HE1 TYR 31 HE1 TYR 31 -6.526 0.734 2.170 224 HE2 TYR 31 HE2 TYR 31 -6.500 -3.080 0.197 225 HH TYR 31 HH TYR 31 -7.873 -1.298 -0.349 226 H GLY 32 HN GLY 32 -3.190 -5.079 4.949 227 1HA GLY 32 HA2 GLY 32 -1.345 -5.459 6.898 228 2HA GLY 32 HA1 GLY 32 -1.465 -6.587 5.562 229 H ASN 33 HN ASN 33 -0.333 -5.343 3.437 230 HA ASN 33 HA ASN 33 2.189 -4.136 4.419 231 1HB ASN 33 HB2 ASN 33 3.576 -5.690 3.099 232 2HB ASN 33 HB1 ASN 33 2.671 -6.515 4.341 233 1HD2 ASN 33 HD22 ASN 33 2.171 -8.577 1.361 234 2HD2 ASN 33 HD21 ASN 33 3.395 -8.240 2.483 235 H LYS 34 HN LYS 34 3.607 -4.202 2.076 236 HA LYS 34 HA LYS 34 2.525 -1.980 0.657 237 1HB LYS 34 HB2 LYS 34 4.476 -2.594 -0.904 238 2HB LYS 34 HB1 LYS 34 4.869 -2.138 0.741 239 1HG LYS 34 HG2 LYS 34 5.421 -4.306 1.347 240 2HG LYS 34 HG1 LYS 34 4.355 -5.032 0.140 241 1HD LYS 34 HD2 LYS 34 6.544 -3.389 -0.977 242 2HD LYS 34 HD1 LYS 34 7.077 -4.836 -0.122 243 1HE LYS 34 HE2 LYS 34 4.903 -5.719 -1.621 244 2HE LYS 34 HE1 LYS 34 5.737 -4.608 -2.706 245 1HZ LYS 34 HZ1 LYS 34 7.279 -6.583 -1.167 246 2HZ LYS 34 HZ3 LYS 34 6.477 -7.067 -2.580 247 3HZ LYS 34 HZ2 LYS 34 7.656 -5.846 -2.650 248 H CYS 35 HN CYS 35 2.517 -5.463 -0.069 249 HA CYS 35 HA CYS 35 1.647 -5.075 -2.779 250 1HB CYS 35 HB2 CYS 35 2.747 -7.155 -2.111 251 2HB CYS 35 HB1 CYS 35 1.443 -7.497 -0.973 252 H ASN 36 HN ASN 36 -0.013 -5.490 0.300 253 HA ASN 36 HA ASN 36 -2.635 -5.793 -0.933 254 1HB ASN 36 HB2 ASN 36 -1.575 -5.530 1.840 255 2HB ASN 36 HB1 ASN 36 -3.263 -5.104 1.569 256 1HD2 ASN 36 HD22 ASN 36 -2.116 -8.984 1.485 257 2HD2 ASN 36 HD21 ASN 36 -1.014 -7.727 1.775 258 H PHE 37 HN PHE 37 -0.715 -3.186 0.440 259 HA PHE 37 HA PHE 37 -2.794 -1.173 0.349 260 1HB PHE 37 HB2 PHE 37 -0.586 -1.129 1.653 261 2HB PHE 37 HB1 PHE 37 0.162 -0.634 0.229 262 HD1 PHE 37 HD1 PHE 37 -2.752 0.352 2.312 263 HD2 PHE 37 HD2 PHE 37 0.282 1.414 -0.486 264 HE1 PHE 37 HE1 PHE 37 -3.495 2.703 2.452 265 HE2 PHE 37 HE2 PHE 37 -0.432 3.780 -0.394 266 HZ PHE 37 HZ PHE 37 -2.316 4.448 1.093 267 H CYS 38 HN CYS 38 -0.293 -2.280 -1.750 268 HA CYS 38 HA CYS 38 -0.667 -0.111 -3.684 269 1HB CYS 38 HB2 CYS 38 1.057 -2.530 -3.482 270 2HB CYS 38 HB1 CYS 38 0.665 -2.002 -5.114 271 H ASN 39 HN ASN 39 -1.785 -3.447 -3.301 272 HA ASN 39 HA ASN 39 -2.964 -3.680 -5.909 273 1HB ASN 39 HB2 ASN 39 -3.400 -5.042 -3.257 274 2HB ASN 39 HB1 ASN 39 -4.545 -5.314 -4.571 275 1HD2 ASN 39 HD22 ASN 39 -1.591 -7.740 -4.716 276 2HD2 ASN 39 HD21 ASN 39 -2.566 -7.258 -3.414 277 H ALA 40 HN ALA 40 -4.103 -2.397 -2.807 278 HA ALA 40 HA ALA 40 -6.786 -1.802 -3.747 279 1HB ALA 40 HB1 ALA 40 -5.117 -0.778 -1.427 280 2HB ALA 40 HB3 ALA 40 -6.768 -0.234 -1.727 281 3HB ALA 40 HB2 ALA 40 -6.450 -1.931 -1.370 282 H VAL 41 HN VAL 41 -3.659 -0.288 -3.921 283 HA VAL 41 HA VAL 41 -4.599 2.367 -4.643 284 HB VAL 41 HB VAL 41 -1.959 0.913 -4.919 285 1HG1 VAL 41 HG11 VAL 41 -2.235 2.472 -6.824 286 2HG1 VAL 41 HG13 VAL 41 -2.580 3.779 -5.691 287 3HG1 VAL 41 HG12 VAL 41 -0.986 3.024 -5.707 288 1HG2 VAL 41 HG23 VAL 41 -2.916 1.839 -2.684 289 2HG2 VAL 41 HG22 VAL 41 -1.253 2.246 -3.110 290 3HG2 VAL 41 HG21 VAL 41 -2.542 3.425 -3.358 291 H VAL 42 HN VAL 42 -3.902 -0.629 -6.292 292 HA VAL 42 HA VAL 42 -4.007 0.575 -8.962 293 HB VAL 42 HB VAL 42 -3.491 -1.590 -9.778 294 1HG1 VAL 42 HG12 VAL 42 -2.044 -0.492 -7.644 295 2HG1 VAL 42 HG11 VAL 42 -2.141 -2.218 -7.298 296 3HG1 VAL 42 HG13 VAL 42 -1.460 -1.662 -8.827 297 1HG2 VAL 42 HG22 VAL 42 -5.253 -2.453 -7.705 298 2HG2 VAL 42 HG21 VAL 42 -4.580 -3.402 -9.020 299 3HG2 VAL 42 HG23 VAL 42 -3.718 -3.282 -7.492 300 H GLU 43 HN GLU 43 -6.267 -0.890 -6.742 301 HA GLU 43 HA GLU 43 -8.269 -1.333 -8.847 302 1HB GLU 43 HB2 GLU 43 -9.610 -1.998 -6.753 303 2HB GLU 43 HB1 GLU 43 -8.295 -3.033 -7.191 304 1HG GLU 43 HG2 GLU 43 -7.246 -2.601 -5.283 305 2HG GLU 43 HG1 GLU 43 -7.494 -0.864 -5.458 306 H SER 44 HN SER 44 -7.208 1.184 -6.883 307 HA SER 44 HA SER 44 -9.908 2.477 -6.910 308 1HB SER 44 HB2 SER 44 -8.854 2.238 -4.680 309 2HB SER 44 HB1 SER 44 -7.466 3.161 -5.247 310 HG SER 44 HG SER 44 -9.662 4.102 -4.206 311 H ASN 45 HN ASN 45 -7.487 2.362 -8.957 312 HA ASN 45 HA ASN 45 -6.709 3.834 -10.607 313 1HB ASN 45 HB2 ASN 45 -9.088 5.253 -9.500 314 2HB ASN 45 HB1 ASN 45 -7.939 6.215 -10.421 315 1HD2 ASN 45 HD22 ASN 45 -8.829 4.788 -13.525 316 2HD2 ASN 45 HD21 ASN 45 -7.805 5.861 -12.701 317 H GLY 46 HN GLY 46 -6.040 3.994 -7.494 318 1HA GLY 46 HA2 GLY 46 -4.119 4.959 -6.492 319 2HA GLY 46 HA1 GLY 46 -3.959 6.040 -7.870 320 H THR 47 HN THR 47 -7.091 5.829 -6.487 321 HA THR 47 HA THR 47 -6.865 8.607 -5.519 322 HB THR 47 HB THR 47 -9.258 8.572 -5.366 323 HG1 THR 47 HG1 THR 47 -10.200 6.820 -4.754 324 1HG2 THR 47 HG21 THR 47 -7.885 7.685 -7.719 325 2HG2 THR 47 HG23 THR 47 -9.457 6.889 -7.651 326 3HG2 THR 47 HG22 THR 47 -9.357 8.650 -7.608 327 H LEU 48 HN LEU 48 -6.267 5.594 -4.274 328 HA LEU 48 HA LEU 48 -7.382 5.944 -1.605 329 1HB LEU 48 HB2 LEU 48 -7.156 3.686 -2.148 330 2HB LEU 48 HB1 LEU 48 -5.652 3.947 -3.023 331 HG LEU 48 HG LEU 48 -4.444 4.260 -0.914 332 1HD1 LEU 48 HD13 LEU 48 -7.228 4.235 0.161 333 2HD1 LEU 48 HD12 LEU 48 -5.945 3.555 1.163 334 3HD1 LEU 48 HD11 LEU 48 -5.851 5.234 0.630 335 1HD2 LEU 48 HD22 LEU 48 -5.487 1.884 -1.867 336 2HD2 LEU 48 HD21 LEU 48 -4.247 2.021 -0.621 337 3HD2 LEU 48 HD23 LEU 48 -5.941 1.848 -0.163 338 H THR 49 HN THR 49 -4.041 5.443 -2.573 339 HA THR 49 HA THR 49 -2.047 6.409 -1.876 340 HB THR 49 HB THR 49 -2.014 8.713 -1.730 341 HG1 THR 49 HG1 THR 49 -4.111 9.730 -0.897 342 1HG2 THR 49 HG22 THR 49 -3.722 7.706 -3.574 343 2HG2 THR 49 HG21 THR 49 -4.801 8.805 -2.715 344 3HG2 THR 49 HG23 THR 49 -3.324 9.420 -3.455 345 H LEU 50 HN LEU 50 -1.110 7.436 0.306 346 HA LEU 50 HA LEU 50 -2.587 6.141 2.517 347 1HB LEU 50 HB2 LEU 50 -0.805 4.778 2.640 348 2HB LEU 50 HB1 LEU 50 0.021 5.690 1.392 349 HG LEU 50 HG LEU 50 0.142 7.115 3.915 350 1HD1 LEU 50 HD13 LEU 50 0.707 4.194 3.828 351 2HD1 LEU 50 HD12 LEU 50 1.759 5.238 4.783 352 3HD1 LEU 50 HD11 LEU 50 0.032 5.162 5.138 353 1HD2 LEU 50 HD23 LEU 50 2.170 5.802 2.090 354 2HD2 LEU 50 HD22 LEU 50 1.674 7.494 2.052 355 3HD2 LEU 50 HD21 LEU 50 2.582 6.871 3.430 356 H SER 51 HN SER 51 -1.948 7.051 4.681 357 HA SER 51 HA SER 51 -1.712 10.004 4.468 358 1HB SER 51 HB2 SER 51 -3.601 8.314 5.812 359 2HB SER 51 HB1 SER 51 -2.669 9.124 7.008 360 HG SER 51 HG SER 51 -4.173 10.589 6.556 361 H HIS 52 HN HIS 52 -0.388 7.075 5.702 362 HA HIS 52 HA HIS 52 2.087 8.276 6.466 363 1HB HIS 52 HB2 HIS 52 1.964 8.125 8.896 364 2HB HIS 52 HB1 HIS 52 0.660 9.169 8.325 365 HD1 HIS 52 HD1 HIS 52 1.082 6.649 10.705 366 HD2 HIS 52 HD2 HIS 52 -1.712 7.167 7.652 367 HE1 HIS 52 HE1 HIS 52 -0.906 5.189 11.293 368 H PHE 53 HN PHE 53 3.612 6.644 6.659 369 HA PHE 53 HA PHE 53 2.860 3.952 6.032 370 1HB PHE 53 HB2 PHE 53 5.410 5.196 7.063 371 2HB PHE 53 HB1 PHE 53 5.266 3.458 6.791 372 HD1 PHE 53 HD2 PHE 53 4.900 6.778 5.131 373 HD2 PHE 53 HD1 PHE 53 5.428 2.547 4.615 374 HE1 PHE 53 HE2 PHE 53 5.286 7.123 2.708 375 HE2 PHE 53 HE1 PHE 53 5.815 2.890 2.190 376 HZ PHE 53 HZ PHE 53 5.746 5.180 1.235 377 H GLY 54 HN GLY 54 1.802 2.633 7.417 378 1HA GLY 54 HA2 GLY 54 2.558 1.445 9.671 379 2HA GLY 54 HA1 GLY 54 2.082 3.006 10.311 380 H LYS 55 HN LYS 55 0.589 1.262 11.349 381 HA LYS 55 HA LYS 55 -1.763 0.639 9.684 382 1HB LYS 55 HB2 LYS 55 -2.463 -0.011 12.288 383 2HB LYS 55 HB1 LYS 55 -1.797 -1.130 11.104 384 1HG LYS 55 HG2 LYS 55 0.495 -0.536 11.893 385 2HG LYS 55 HG1 LYS 55 -0.229 0.488 13.135 386 1HD LYS 55 HD2 LYS 55 -1.372 -2.209 13.072 387 2HD LYS 55 HD1 LYS 55 0.357 -2.204 13.421 388 1HE LYS 55 HE2 LYS 55 -1.461 -0.272 14.837 389 2HE LYS 55 HE1 LYS 55 -1.339 -1.939 15.398 390 1HZ LYS 55 HZ3 LYS 55 1.164 -0.565 14.837 391 2HZ LYS 55 HZ2 LYS 55 0.303 -0.030 16.199 392 3HZ LYS 55 HZ1 LYS 55 0.780 -1.656 16.077 393 H CYS 56 HN CYS 56 -2.868 2.514 9.268 394 HA CYS 56 HA CYS 56 -3.125 4.822 10.737 395 1HB CYS 56 HB2 CYS 56 -4.559 3.602 8.621 396 2HB CYS 56 HB1 CYS 56 -5.756 4.125 9.806 No H/Q in entry = 396 Start of MODEL 36 Raw file had 401 H/Q atoms Start of MODEL 36 1 1H LEU 1 HT1 LEU 1 14.227 10.285 -1.187 2 2H LEU 1 HT3 LEU 1 15.694 10.210 -0.341 3 3H LEU 1 HT2 LEU 1 14.239 9.830 0.449 4 HA LEU 1 HA LEU 1 14.833 11.988 1.162 5 1HB LEU 1 HB2 LEU 1 16.093 12.125 -1.314 6 2HB LEU 1 HB1 LEU 1 14.773 13.286 -1.460 7 HG LEU 1 HG LEU 1 16.406 13.297 1.052 8 1HD1 LEU 1 HD12 LEU 1 18.076 13.234 -0.773 9 2HD1 LEU 1 HD11 LEU 1 17.258 14.582 -1.562 10 3HD1 LEU 1 HD13 LEU 1 18.036 14.817 0.004 11 1HD2 LEU 1 HD21 LEU 1 14.574 15.059 -0.458 12 2HD2 LEU 1 HD23 LEU 1 14.868 14.964 1.279 13 3HD2 LEU 1 HD22 LEU 1 15.969 15.876 0.246 14 H ALA 2 HN ALA 2 12.686 11.907 1.898 15 HA ALA 2 HA ALA 2 10.486 12.759 1.967 16 1HB ALA 2 HB2 ALA 2 11.698 14.384 0.102 17 2HB ALA 2 HB1 ALA 2 10.385 13.666 -0.831 18 3HB ALA 2 HB3 ALA 2 10.030 14.553 0.651 19 H ALA 3 HN ALA 3 8.605 12.736 -0.196 20 HA ALA 3 HA ALA 3 7.353 11.251 -1.538 21 1HB ALA 3 HB2 ALA 3 9.879 10.466 -2.095 22 2HB ALA 3 HB1 ALA 3 9.304 9.023 -1.257 23 3HB ALA 3 HB3 ALA 3 8.460 9.605 -2.692 24 H VAL 4 HN VAL 4 5.735 10.940 0.011 25 HA VAL 4 HA VAL 4 6.185 8.772 2.009 26 HB VAL 4 HB VAL 4 4.092 9.705 3.068 27 1HG1 VAL 4 HG12 VAL 4 6.590 11.338 2.668 28 2HG1 VAL 4 HG11 VAL 4 5.280 11.946 3.680 29 3HG1 VAL 4 HG13 VAL 4 6.080 10.429 4.090 30 1HG2 VAL 4 HG22 VAL 4 3.304 10.753 0.889 31 2HG2 VAL 4 HG21 VAL 4 3.216 11.810 2.299 32 3HG2 VAL 4 HG23 VAL 4 4.530 11.998 1.136 33 H SER 5 HN SER 5 5.920 7.358 -0.039 34 HA SER 5 HA SER 5 3.237 6.243 0.006 35 1HB SER 5 HB2 SER 5 2.754 8.031 -1.549 36 2HB SER 5 HB1 SER 5 4.213 7.686 -2.474 37 HG SER 5 HG SER 5 2.567 6.679 -3.532 38 H VAL 6 HN VAL 6 3.176 4.177 -1.072 39 HA VAL 6 HA VAL 6 5.812 2.914 -1.259 40 HB VAL 6 HB VAL 6 2.999 1.859 -1.642 41 1HG1 VAL 6 HG12 VAL 6 5.667 0.423 -1.703 42 2HG1 VAL 6 HG11 VAL 6 4.110 -0.391 -1.559 43 3HG1 VAL 6 HG13 VAL 6 4.492 0.529 -3.014 44 1HG2 VAL 6 HG22 VAL 6 4.877 2.151 0.619 45 2HG2 VAL 6 HG21 VAL 6 3.120 1.982 0.631 46 3HG2 VAL 6 HG23 VAL 6 4.144 0.552 0.480 47 H ASP 7 HN ASP 7 6.290 1.499 -3.200 48 HA ASP 7 HA ASP 7 5.913 3.092 -5.645 49 1HB ASP 7 HB2 ASP 7 8.064 1.787 -4.794 50 2HB ASP 7 HB1 ASP 7 7.299 0.434 -5.629 51 H CYS 8 HN CYS 8 4.213 2.700 -6.985 52 HA CYS 8 HA CYS 8 2.989 -0.023 -6.895 53 1HB CYS 8 HB2 CYS 8 1.823 2.711 -7.226 54 2HB CYS 8 HB1 CYS 8 0.999 1.332 -7.949 55 H SER 9 HN SER 9 5.267 0.748 -8.601 56 HA SER 9 HA SER 9 4.076 1.034 -11.286 57 1HB SER 9 HB2 SER 9 6.168 2.256 -10.685 58 2HB SER 9 HB1 SER 9 6.983 0.705 -10.494 59 HG SER 9 HG SER 9 7.369 1.084 -12.558 60 H GLU 10 HN GLU 10 4.193 -1.477 -9.334 61 HA GLU 10 HA GLU 10 4.733 -3.382 -11.571 62 1HB GLU 10 HB2 GLU 10 5.824 -4.920 -10.041 63 2HB GLU 10 HB1 GLU 10 6.621 -3.351 -9.923 64 1HG GLU 10 HG2 GLU 10 4.356 -3.597 -8.089 65 2HG GLU 10 HG1 GLU 10 5.610 -4.799 -7.788 66 H TYR 11 HN TYR 11 2.480 -2.186 -9.504 67 HA TYR 11 HA TYR 11 1.119 -4.740 -8.977 68 1HB TYR 11 HB2 TYR 11 0.685 -1.868 -8.118 69 2HB TYR 11 HB1 TYR 11 -0.468 -3.137 -7.727 70 HD1 TYR 11 HD1 TYR 11 0.188 -5.028 -6.233 71 HD2 TYR 11 HD2 TYR 11 2.885 -1.819 -7.141 72 HE1 TYR 11 HE1 TYR 11 1.675 -5.744 -4.370 73 HE2 TYR 11 HE2 TYR 11 4.361 -2.522 -5.279 74 HH TYR 11 HH TYR 11 3.384 -4.985 -2.998 75 HA PRO 12 HA PRO 12 -1.126 -4.671 -8.272 76 1HB PRO 12 HB2 PRO 12 -3.132 -6.379 -9.067 77 2HB PRO 12 HB1 PRO 12 -3.398 -4.676 -8.660 78 1HG PRO 12 HG2 PRO 12 -3.442 -5.976 -11.320 79 2HG PRO 12 HG1 PRO 12 -4.125 -4.418 -10.826 80 1HD PRO 12 HD2 PRO 12 -1.664 -4.891 -12.215 81 2HD PRO 12 HD1 PRO 12 -2.312 -3.337 -11.763 82 H LYS 13 HN LYS 13 -0.332 -6.544 -7.351 83 HA LYS 13 HA LYS 13 0.983 -8.461 -9.208 84 1HB LYS 13 HB2 LYS 13 1.709 -7.210 -6.722 85 2HB LYS 13 HB1 LYS 13 1.705 -8.959 -6.510 86 1HG LYS 13 HG2 LYS 13 2.984 -8.923 -8.825 87 2HG LYS 13 HG1 LYS 13 3.374 -7.274 -8.335 88 1HD LYS 13 HD2 LYS 13 3.980 -8.427 -6.039 89 2HD LYS 13 HD1 LYS 13 4.157 -9.864 -7.047 90 1HE LYS 13 HE2 LYS 13 5.445 -7.804 -8.463 91 2HE LYS 13 HE1 LYS 13 5.938 -7.593 -6.783 92 1HZ LYS 13 HZ3 LYS 13 5.941 -10.337 -7.492 93 2HZ LYS 13 HZ2 LYS 13 6.900 -9.451 -8.579 94 3HZ LYS 13 HZ1 LYS 13 7.216 -9.381 -6.912 95 HA PRO 14 HA PRO 14 -1.931 -11.561 -7.981 96 1HB PRO 14 HB2 PRO 14 -0.562 -13.720 -8.986 97 2HB PRO 14 HB1 PRO 14 -1.464 -12.578 -9.998 98 1HG PRO 14 HG2 PRO 14 1.483 -12.843 -9.636 99 2HG PRO 14 HG1 PRO 14 0.576 -12.209 -11.018 100 1HD PRO 14 HD2 PRO 14 1.918 -10.665 -9.082 101 2HD PRO 14 HD1 PRO 14 0.737 -10.063 -10.230 102 H ALA 15 HN ALA 15 0.678 -10.850 -6.321 103 HA ALA 15 HA ALA 15 0.244 -12.913 -4.298 104 1HB ALA 15 HB3 ALA 15 2.032 -13.710 -6.084 105 2HB ALA 15 HB2 ALA 15 3.095 -12.630 -5.182 106 3HB ALA 15 HB1 ALA 15 2.310 -13.981 -4.364 107 H CYS 16 HN CYS 16 0.997 -12.205 -2.245 108 HA CYS 16 HA CYS 16 2.092 -9.420 -2.242 109 1HB CYS 16 HB2 CYS 16 0.227 -10.774 -0.270 110 2HB CYS 16 HB1 CYS 16 0.945 -9.183 -0.026 111 H THR 17 HN THR 17 3.970 -9.092 -1.123 112 HA THR 17 HA THR 17 5.631 -11.219 -0.315 113 HB THR 17 HB THR 17 6.774 -9.370 1.107 114 HG1 THR 17 HG1 THR 17 5.749 -7.559 1.230 115 1HG2 THR 17 HG22 THR 17 6.340 -9.359 -1.864 116 2HG2 THR 17 HG21 THR 17 7.329 -8.103 -1.119 117 3HG2 THR 17 HG23 THR 17 7.784 -9.799 -0.953 118 H LEU 18 HN LEU 18 6.492 -10.946 2.250 119 HA LEU 18 HA LEU 18 4.021 -11.520 3.832 120 1HB LEU 18 HB2 LEU 18 5.479 -12.972 5.247 121 2HB LEU 18 HB1 LEU 18 5.399 -13.517 3.572 122 HG LEU 18 HG LEU 18 7.548 -11.572 4.119 123 1HD1 LEU 18 HD12 LEU 18 7.290 -14.136 5.630 124 2HD1 LEU 18 HD11 LEU 18 8.882 -13.722 4.995 125 3HD1 LEU 18 HD13 LEU 18 8.064 -12.625 6.108 126 1HD2 LEU 18 HD21 LEU 18 7.260 -14.233 2.704 127 2HD2 LEU 18 HD23 LEU 18 7.456 -12.639 1.976 128 3HD2 LEU 18 HD22 LEU 18 8.803 -13.389 2.832 129 H GLU 19 HN GLU 19 6.987 -9.684 3.675 130 HA GLU 19 HA GLU 19 7.445 -8.894 6.294 131 1HB GLU 19 HB2 GLU 19 7.336 -7.121 3.831 132 2HB GLU 19 HB1 GLU 19 8.053 -6.644 5.371 133 1HG GLU 19 HG2 GLU 19 9.973 -7.645 4.771 134 2HG GLU 19 HG1 GLU 19 9.127 -9.192 4.694 135 H TYR 20 HN TYR 20 6.321 -7.659 7.816 136 HA TYR 20 HA TYR 20 3.543 -6.979 7.063 137 1HB TYR 20 HB2 TYR 20 4.034 -8.312 9.139 138 2HB TYR 20 HB1 TYR 20 4.806 -6.873 9.811 139 HD1 TYR 20 HD2 TYR 20 1.767 -7.105 7.642 140 HD2 TYR 20 HD1 TYR 20 3.340 -6.182 11.532 141 HE1 TYR 20 HE2 TYR 20 -0.449 -6.228 8.326 142 HE2 TYR 20 HE1 TYR 20 1.125 -5.305 12.218 143 HH TYR 20 HH TYR 20 -1.240 -5.578 11.567 144 H ARG 21 HN ARG 21 4.181 -5.096 5.789 145 HA ARG 21 HA ARG 21 4.949 -2.751 7.481 146 1HB ARG 21 HB2 ARG 21 4.993 -2.680 4.478 147 2HB ARG 21 HB1 ARG 21 5.988 -1.786 5.628 148 1HG ARG 21 HG2 ARG 21 7.157 -3.880 6.236 149 2HG ARG 21 HG1 ARG 21 6.180 -4.759 5.059 150 1HD ARG 21 HD2 ARG 21 7.177 -3.653 3.228 151 2HD ARG 21 HD1 ARG 21 7.810 -2.358 4.242 152 HE ARG 21 HE ARG 21 8.868 -5.063 4.774 153 1HH1 ARG 21 HH11 ARG 21 9.152 -2.417 2.648 154 2HH1 ARG 21 HH12 ARG 21 10.879 -2.324 2.751 155 1HH2 ARG 21 HH21 ARG 21 11.127 -4.758 5.207 156 2HH2 ARG 21 HH22 ARG 21 11.997 -3.652 4.198 157 HA PRO 22 HA PRO 22 0.468 -2.429 6.547 158 1HB PRO 22 HB2 PRO 22 -0.064 -1.088 8.918 159 2HB PRO 22 HB1 PRO 22 -0.107 -2.859 8.723 160 1HG PRO 22 HG2 PRO 22 2.009 -1.136 9.963 161 2HG PRO 22 HG1 PRO 22 1.527 -2.793 10.373 162 1HD PRO 22 HD2 PRO 22 3.801 -2.166 8.910 163 2HD PRO 22 HD1 PRO 22 2.961 -3.730 8.823 164 H LEU 23 HN LEU 23 -0.028 -0.801 5.128 165 HA LEU 23 HA LEU 23 1.008 1.931 5.787 166 1HB LEU 23 HB2 LEU 23 -0.032 1.054 3.093 167 2HB LEU 23 HB1 LEU 23 1.067 2.383 3.467 168 HG LEU 23 HG LEU 23 1.951 -0.366 4.219 169 1HD1 LEU 23 HD11 LEU 23 1.348 0.523 1.465 170 2HD1 LEU 23 HD13 LEU 23 2.940 -0.198 1.703 171 3HD1 LEU 23 HD12 LEU 23 1.488 -1.107 2.122 172 1HD2 LEU 23 HD21 LEU 23 3.040 2.283 3.821 173 2HD2 LEU 23 HD23 LEU 23 3.787 0.879 4.582 174 3HD2 LEU 23 HD22 LEU 23 3.909 1.106 2.836 175 H CYS 24 HN CYS 24 -0.595 3.307 6.534 176 HA CYS 24 HA CYS 24 -3.392 2.450 6.216 177 1HB CYS 24 HB2 CYS 24 -2.575 3.658 8.292 178 2HB CYS 24 HB1 CYS 24 -2.431 5.095 7.326 179 H GLY 25 HN GLY 25 -4.978 3.624 4.993 180 1HA GLY 25 HA2 GLY 25 -3.835 4.862 2.616 181 2HA GLY 25 HA1 GLY 25 -5.445 4.439 2.807 182 H SER 26 HN SER 26 -5.206 6.831 1.716 183 HA SER 26 HA SER 26 -4.958 8.888 3.808 184 1HB SER 26 HB2 SER 26 -4.383 9.111 1.267 185 2HB SER 26 HB1 SER 26 -6.112 9.374 1.063 186 HG SER 26 HG SER 26 -4.570 11.239 1.533 187 H ASP 27 HN ASP 27 -7.255 6.690 3.361 188 HA ASP 27 HA ASP 27 -9.508 8.595 3.826 189 1HB ASP 27 HB2 ASP 27 -10.944 6.576 3.289 190 2HB ASP 27 HB1 ASP 27 -9.966 7.160 1.942 191 H ASN 28 HN ASN 28 -7.806 5.765 5.010 192 HA ASN 28 HA ASN 28 -7.570 5.707 7.550 193 1HB ASN 28 HB2 ASN 28 -9.598 5.485 8.861 194 2HB ASN 28 HB1 ASN 28 -9.698 6.990 7.958 195 1HD2 ASN 28 HD22 ASN 28 -12.814 4.736 7.593 196 2HD2 ASN 28 HD21 ASN 28 -11.880 5.073 8.970 197 H LYS 29 HN LYS 29 -7.165 3.915 5.475 198 HA LYS 29 HA LYS 29 -8.504 1.458 6.541 199 1HB LYS 29 HB2 LYS 29 -8.767 2.496 3.972 200 2HB LYS 29 HB1 LYS 29 -7.552 1.231 3.789 201 1HG LYS 29 HG2 LYS 29 -10.272 0.895 5.085 202 2HG LYS 29 HG1 LYS 29 -9.812 0.305 3.487 203 1HD LYS 29 HD2 LYS 29 -9.043 -1.578 4.445 204 2HD LYS 29 HD1 LYS 29 -7.826 -0.616 5.284 205 1HE LYS 29 HE2 LYS 29 -9.143 -0.397 7.215 206 2HE LYS 29 HE1 LYS 29 -10.636 -0.774 6.353 207 1HZ LYS 29 HZ3 LYS 29 -9.480 -3.030 5.946 208 2HZ LYS 29 HZ2 LYS 29 -8.511 -2.592 7.270 209 3HZ LYS 29 HZ1 LYS 29 -10.194 -2.728 7.453 210 H THR 30 HN THR 30 -7.024 0.134 7.481 211 HA THR 30 HA THR 30 -4.163 0.526 6.931 212 HB THR 30 HB THR 30 -5.595 -1.436 8.748 213 HG1 THR 30 HG1 THR 30 -5.305 0.035 10.261 214 1HG2 THR 30 HG21 THR 30 -2.651 -0.755 8.462 215 2HG2 THR 30 HG23 THR 30 -3.334 -1.766 9.736 216 3HG2 THR 30 HG22 THR 30 -3.408 -2.295 8.056 217 H TYR 31 HN TYR 31 -3.018 -0.672 5.502 218 HA TYR 31 HA TYR 31 -4.294 -3.151 4.428 219 1HB TYR 31 HB2 TYR 31 -2.450 -1.100 3.213 220 2HB TYR 31 HB1 TYR 31 -2.558 -2.725 2.531 221 HD1 TYR 31 HD1 TYR 31 -4.397 0.407 3.203 222 HD2 TYR 31 HD2 TYR 31 -4.613 -3.518 1.473 223 HE1 TYR 31 HE1 TYR 31 -6.514 1.023 2.067 224 HE2 TYR 31 HE2 TYR 31 -6.728 -2.903 0.337 225 HH TYR 31 HH TYR 31 -8.598 -0.395 1.172 226 H GLY 32 HN GLY 32 -3.308 -5.031 4.932 227 1HA GLY 32 HA2 GLY 32 -1.479 -5.456 6.860 228 2HA GLY 32 HA1 GLY 32 -1.541 -6.528 5.477 229 H ASN 33 HN ASN 33 -0.396 -5.243 3.435 230 HA ASN 33 HA ASN 33 2.030 -3.895 4.444 231 1HB ASN 33 HB2 ASN 33 3.529 -5.428 3.177 232 2HB ASN 33 HB1 ASN 33 2.697 -6.214 4.493 233 1HD2 ASN 33 HD22 ASN 33 2.278 -8.508 1.663 234 2HD2 ASN 33 HD21 ASN 33 3.510 -8.010 2.716 235 H LYS 34 HN LYS 34 3.523 -3.944 2.144 236 HA LYS 34 HA LYS 34 2.433 -1.842 0.633 237 1HB LYS 34 HB2 LYS 34 4.371 -2.128 -0.721 238 2HB LYS 34 HB1 LYS 34 4.851 -2.570 0.905 239 1HG LYS 34 HG2 LYS 34 4.359 -4.973 0.312 240 2HG LYS 34 HG1 LYS 34 4.127 -4.448 -1.358 241 1HD LYS 34 HD2 LYS 34 6.514 -3.284 -0.855 242 2HD LYS 34 HD1 LYS 34 6.634 -4.680 0.218 243 1HE LYS 34 HE2 LYS 34 6.196 -6.202 -1.617 244 2HE LYS 34 HE1 LYS 34 5.868 -4.857 -2.711 245 1HZ LYS 34 HZ2 LYS 34 8.461 -5.375 -1.353 246 2HZ LYS 34 HZ1 LYS 34 8.118 -5.731 -2.979 247 3HZ LYS 34 HZ3 LYS 34 8.140 -4.120 -2.453 248 H CYS 35 HN CYS 35 2.370 -5.364 -0.015 249 HA CYS 35 HA CYS 35 1.365 -5.049 -2.691 250 1HB CYS 35 HB2 CYS 35 2.425 -7.132 -2.091 251 2HB CYS 35 HB1 CYS 35 1.277 -7.393 -0.777 252 H ASN 36 HN ASN 36 -0.186 -5.312 0.470 253 HA ASN 36 HA ASN 36 -2.854 -5.580 -0.702 254 1HB ASN 36 HB2 ASN 36 -1.757 -5.263 2.076 255 2HB ASN 36 HB1 ASN 36 -3.469 -4.965 1.784 256 1HD2 ASN 36 HD22 ASN 36 -2.020 -8.772 1.608 257 2HD2 ASN 36 HD21 ASN 36 -0.967 -7.453 1.764 258 H PHE 37 HN PHE 37 -0.783 -3.002 0.442 259 HA PHE 37 HA PHE 37 -2.858 -0.971 0.507 260 1HB PHE 37 HB2 PHE 37 -0.648 -0.862 1.703 261 2HB PHE 37 HB1 PHE 37 0.116 -0.492 0.265 262 HD1 PHE 37 HD1 PHE 37 -2.845 0.680 2.171 263 HD2 PHE 37 HD2 PHE 37 0.357 1.556 -0.500 264 HE1 PHE 37 HE1 PHE 37 -3.566 3.057 2.115 265 HE2 PHE 37 HE2 PHE 37 -0.326 3.935 -0.580 266 HZ PHE 37 HZ PHE 37 -2.295 4.700 0.727 267 H CYS 38 HN CYS 38 -0.455 -2.052 -1.714 268 HA CYS 38 HA CYS 38 -1.062 0.074 -3.630 269 1HB CYS 38 HB2 CYS 38 1.213 -0.945 -3.555 270 2HB CYS 38 HB1 CYS 38 0.532 -2.455 -4.166 271 H ASN 39 HN ASN 39 -1.585 -3.488 -3.622 272 HA ASN 39 HA ASN 39 -3.008 -3.830 -5.967 273 1HB ASN 39 HB2 ASN 39 -3.552 -4.925 -3.198 274 2HB ASN 39 HB1 ASN 39 -4.540 -5.397 -4.582 275 1HD2 ASN 39 HD22 ASN 39 -1.819 -7.890 -4.447 276 2HD2 ASN 39 HD21 ASN 39 -3.186 -7.487 -3.525 277 H ALA 40 HN ALA 40 -3.984 -2.037 -3.129 278 HA ALA 40 HA ALA 40 -6.739 -1.663 -4.001 279 1HB ALA 40 HB1 ALA 40 -5.034 -0.245 -1.925 280 2HB ALA 40 HB3 ALA 40 -6.748 0.081 -2.182 281 3HB ALA 40 HB2 ALA 40 -6.226 -1.508 -1.620 282 H VAL 41 HN VAL 41 -3.809 0.381 -3.847 283 HA VAL 41 HA VAL 41 -4.806 2.699 -5.095 284 HB VAL 41 HB VAL 41 -2.073 1.441 -5.514 285 1HG1 VAL 41 HG12 VAL 41 -2.856 3.399 -7.009 286 2HG1 VAL 41 HG11 VAL 41 -2.769 4.378 -5.545 287 3HG1 VAL 41 HG13 VAL 41 -1.320 3.588 -6.163 288 1HG2 VAL 41 HG22 VAL 41 -2.869 1.798 -3.102 289 2HG2 VAL 41 HG21 VAL 41 -1.358 2.588 -3.550 290 3HG2 VAL 41 HG23 VAL 41 -2.850 3.524 -3.463 291 H VAL 42 HN VAL 42 -3.297 -0.128 -6.647 292 HA VAL 42 HA VAL 42 -3.678 0.686 -9.335 293 HB VAL 42 HB VAL 42 -3.378 -1.748 -9.841 294 1HG1 VAL 42 HG13 VAL 42 -1.488 -0.109 -9.146 295 2HG1 VAL 42 HG12 VAL 42 -1.491 -0.992 -7.620 296 3HG1 VAL 42 HG11 VAL 42 -1.137 -1.837 -9.127 297 1HG2 VAL 42 HG22 VAL 42 -3.840 -1.911 -6.879 298 2HG2 VAL 42 HG21 VAL 42 -4.501 -2.926 -8.163 299 3HG2 VAL 42 HG23 VAL 42 -2.816 -3.106 -7.673 300 H GLU 43 HN GLU 43 -5.755 -1.195 -7.128 301 HA GLU 43 HA GLU 43 -7.823 -1.384 -9.242 302 1HB GLU 43 HB2 GLU 43 -7.143 -3.186 -7.356 303 2HB GLU 43 HB1 GLU 43 -8.378 -2.317 -6.474 304 1HG GLU 43 HG2 GLU 43 -10.015 -2.731 -8.189 305 2HG GLU 43 HG1 GLU 43 -8.787 -3.396 -9.266 306 H SER 44 HN SER 44 -6.904 1.112 -7.644 307 HA SER 44 HA SER 44 -9.680 1.989 -6.966 308 1HB SER 44 HB2 SER 44 -8.856 3.205 -5.036 309 2HB SER 44 HB1 SER 44 -8.307 1.537 -4.905 310 HG SER 44 HG SER 44 -6.852 3.738 -4.938 311 H ASN 45 HN ASN 45 -7.128 2.426 -8.987 312 HA ASN 45 HA ASN 45 -6.677 4.150 -10.524 313 1HB ASN 45 HB2 ASN 45 -9.323 4.590 -9.810 314 2HB ASN 45 HB1 ASN 45 -8.545 6.123 -9.427 315 1HD2 ASN 45 HD22 ASN 45 -9.434 5.485 -13.210 316 2HD2 ASN 45 HD21 ASN 45 -10.222 4.801 -11.870 317 H GLY 46 HN GLY 46 -6.023 4.090 -7.392 318 1HA GLY 46 HA2 GLY 46 -4.280 5.223 -6.257 319 2HA GLY 46 HA1 GLY 46 -4.250 6.427 -7.540 320 H THR 47 HN THR 47 -7.384 5.764 -6.336 321 HA THR 47 HA THR 47 -7.528 8.445 -5.151 322 HB THR 47 HB THR 47 -9.411 7.479 -6.484 323 HG1 THR 47 HG1 THR 47 -10.352 7.728 -3.862 324 1HG2 THR 47 HG21 THR 47 -8.908 5.229 -4.873 325 2HG2 THR 47 HG23 THR 47 -10.491 5.824 -4.371 326 3HG2 THR 47 HG22 THR 47 -10.198 5.416 -6.062 327 H LEU 48 HN LEU 48 -6.274 5.670 -4.038 328 HA LEU 48 HA LEU 48 -7.458 5.696 -1.347 329 1HB LEU 48 HB2 LEU 48 -6.951 3.500 -1.715 330 2HB LEU 48 HB1 LEU 48 -5.800 3.896 -2.981 331 HG LEU 48 HG LEU 48 -4.099 4.442 -1.288 332 1HD1 LEU 48 HD11 LEU 48 -6.034 5.025 0.411 333 2HD1 LEU 48 HD13 LEU 48 -5.867 3.328 0.853 334 3HD1 LEU 48 HD12 LEU 48 -4.490 4.412 0.993 335 1HD2 LEU 48 HD23 LEU 48 -4.780 1.995 -2.083 336 2HD2 LEU 48 HD22 LEU 48 -3.532 2.245 -0.864 337 3HD2 LEU 48 HD21 LEU 48 -5.168 1.808 -0.373 338 H THR 49 HN THR 49 -4.225 5.995 -2.681 339 HA THR 49 HA THR 49 -2.330 7.130 -2.032 340 HB THR 49 HB THR 49 -3.125 9.272 -0.568 341 HG1 THR 49 HG1 THR 49 -5.134 9.896 -1.291 342 1HG2 THR 49 HG21 THR 49 -1.900 9.168 -2.773 343 2HG2 THR 49 HG23 THR 49 -3.476 9.083 -3.559 344 3HG2 THR 49 HG22 THR 49 -3.034 10.511 -2.625 345 H LEU 50 HN LEU 50 -0.982 7.534 -0.103 346 HA LEU 50 HA LEU 50 -1.973 5.904 2.141 347 1HB LEU 50 HB2 LEU 50 0.034 5.015 1.408 348 2HB LEU 50 HB1 LEU 50 0.701 6.590 0.978 349 HG LEU 50 HG LEU 50 0.627 7.030 3.561 350 1HD1 LEU 50 HD13 LEU 50 -0.230 4.275 3.295 351 2HD1 LEU 50 HD12 LEU 50 1.230 4.394 4.276 352 3HD1 LEU 50 HD11 LEU 50 -0.213 5.299 4.727 353 1HD2 LEU 50 HD23 LEU 50 2.640 6.720 2.063 354 2HD2 LEU 50 HD22 LEU 50 2.877 6.194 3.730 355 3HD2 LEU 50 HD21 LEU 50 2.585 5.003 2.462 356 H SER 51 HN SER 51 -1.494 6.652 4.331 357 HA SER 51 HA SER 51 -1.753 9.566 4.615 358 1HB SER 51 HB2 SER 51 -2.759 8.941 6.678 359 2HB SER 51 HB1 SER 51 -3.488 7.925 5.534 360 HG SER 51 HG SER 51 -2.694 6.988 7.544 361 H HIS 52 HN HIS 52 -0.249 6.698 5.884 362 HA HIS 52 HA HIS 52 2.320 7.971 6.418 363 1HB HIS 52 HB2 HIS 52 2.292 7.581 8.848 364 2HB HIS 52 HB1 HIS 52 0.968 8.667 8.409 365 HD1 HIS 52 HD1 HIS 52 0.794 6.833 10.955 366 HD2 HIS 52 HD2 HIS 52 -0.793 5.868 7.221 367 HE1 HIS 52 HE1 HIS 52 -1.029 5.111 11.344 368 H PHE 53 HN PHE 53 3.914 6.317 7.067 369 HA PHE 53 HA PHE 53 3.184 3.672 6.047 370 1HB PHE 53 HB2 PHE 53 5.776 4.758 7.171 371 2HB PHE 53 HB1 PHE 53 5.565 3.127 6.532 372 HD1 PHE 53 HD2 PHE 53 5.313 6.735 5.652 373 HD2 PHE 53 HD1 PHE 53 5.575 2.705 4.190 374 HE1 PHE 53 HE2 PHE 53 5.624 7.592 3.347 375 HE2 PHE 53 HE1 PHE 53 5.885 3.562 1.883 376 HZ PHE 53 HZ PHE 53 5.912 6.006 1.461 377 H GLY 54 HN GLY 54 2.028 2.465 7.390 378 1HA GLY 54 HA2 GLY 54 2.721 0.976 9.468 379 2HA GLY 54 HA1 GLY 54 2.487 2.502 10.283 380 H LYS 55 HN LYS 55 0.753 0.879 11.229 381 HA LYS 55 HA LYS 55 -1.639 0.569 9.688 382 1HB LYS 55 HB2 LYS 55 -1.187 -1.084 11.349 383 2HB LYS 55 HB1 LYS 55 -0.771 0.148 12.532 384 1HG LYS 55 HG2 LYS 55 -2.852 0.579 13.082 385 2HG LYS 55 HG1 LYS 55 -3.423 0.436 11.429 386 1HD LYS 55 HD2 LYS 55 -4.380 -1.514 12.137 387 2HD LYS 55 HD1 LYS 55 -2.744 -2.160 12.001 388 1HE LYS 55 HE2 LYS 55 -2.990 -2.673 14.201 389 2HE LYS 55 HE1 LYS 55 -2.652 -0.963 14.465 390 1HZ LYS 55 HZ3 LYS 55 -5.372 -1.328 13.792 391 2HZ LYS 55 HZ2 LYS 55 -4.968 -2.334 15.101 392 3HZ LYS 55 HZ1 LYS 55 -4.703 -0.659 15.199 393 H CYS 56 HN CYS 56 -3.543 1.813 10.029 394 HA CYS 56 HA CYS 56 -3.336 4.576 10.410 395 1HB CYS 56 HB2 CYS 56 -5.806 2.998 11.166 396 2HB CYS 56 HB1 CYS 56 -5.723 4.635 10.515 No H/Q in entry = 396 Start of MODEL 37 Raw file had 401 H/Q atoms Start of MODEL 37 1 1H LEU 1 HT2 LEU 1 10.414 10.718 5.775 2 2H LEU 1 HT1 LEU 1 11.452 10.541 7.108 3 3H LEU 1 HT3 LEU 1 12.088 10.931 5.585 4 HA LEU 1 HA LEU 1 12.509 8.627 5.999 5 1HB LEU 1 HB2 LEU 1 10.319 8.670 7.546 6 2HB LEU 1 HB1 LEU 1 9.592 8.008 6.082 7 HG LEU 1 HG LEU 1 12.180 6.868 7.091 8 1HD1 LEU 1 HD11 LEU 1 10.143 7.031 8.841 9 2HD1 LEU 1 HD13 LEU 1 9.628 5.596 7.955 10 3HD1 LEU 1 HD12 LEU 1 11.199 5.622 8.755 11 1HD2 LEU 1 HD23 LEU 1 11.285 6.213 4.878 12 2HD2 LEU 1 HD22 LEU 1 11.274 4.850 5.996 13 3HD2 LEU 1 HD21 LEU 1 9.776 5.710 5.641 14 H ALA 2 HN ALA 2 13.128 8.400 3.888 15 HA ALA 2 HA ALA 2 12.953 8.259 1.542 16 1HB ALA 2 HB3 ALA 2 10.838 6.525 2.733 17 2HB ALA 2 HB2 ALA 2 10.773 6.800 0.992 18 3HB ALA 2 HB1 ALA 2 12.212 6.085 1.719 19 H ALA 3 HN ALA 3 9.463 8.079 1.786 20 HA ALA 3 HA ALA 3 9.098 10.935 1.212 21 1HB ALA 3 HB1 ALA 3 9.764 9.831 -0.989 22 2HB ALA 3 HB3 ALA 3 8.254 8.926 -0.890 23 3HB ALA 3 HB2 ALA 3 8.222 10.686 -1.005 24 H VAL 4 HN VAL 4 6.605 11.198 0.555 25 HA VAL 4 HA VAL 4 5.106 9.558 2.540 26 HB VAL 4 HB VAL 4 3.985 12.001 1.196 27 1HG1 VAL 4 HG12 VAL 4 2.931 10.298 2.995 28 2HG1 VAL 4 HG11 VAL 4 3.750 11.397 4.104 29 3HG1 VAL 4 HG13 VAL 4 2.538 12.017 2.983 30 1HG2 VAL 4 HG23 VAL 4 6.373 11.879 2.895 31 2HG2 VAL 4 HG22 VAL 4 5.745 13.221 1.940 32 3HG2 VAL 4 HG21 VAL 4 5.114 12.920 3.559 33 H SER 5 HN SER 5 5.166 7.809 0.804 34 HA SER 5 HA SER 5 2.691 7.333 -0.340 35 1HB SER 5 HB2 SER 5 4.163 9.336 -1.851 36 2HB SER 5 HB1 SER 5 3.820 7.920 -2.841 37 HG SER 5 HG SER 5 2.119 9.799 -1.746 38 H VAL 6 HN VAL 6 2.688 5.295 -1.333 39 HA VAL 6 HA VAL 6 5.318 3.926 -1.365 40 HB VAL 6 HB VAL 6 2.624 2.643 -1.834 41 1HG1 VAL 6 HG11 VAL 6 4.887 1.462 -2.212 42 2HG1 VAL 6 HG13 VAL 6 5.067 1.522 -0.459 43 3HG1 VAL 6 HG12 VAL 6 3.717 0.644 -1.177 44 1HG2 VAL 6 HG22 VAL 6 3.747 3.826 0.631 45 2HG2 VAL 6 HG21 VAL 6 2.077 3.418 0.241 46 3HG2 VAL 6 HG23 VAL 6 3.183 2.164 0.802 47 H ASP 7 HN ASP 7 5.975 2.674 -3.218 48 HA ASP 7 HA ASP 7 5.006 3.840 -5.769 49 1HB ASP 7 HB2 ASP 7 7.502 3.611 -5.092 50 2HB ASP 7 HB1 ASP 7 7.300 1.901 -5.477 51 H CYS 8 HN CYS 8 3.360 2.738 -6.720 52 HA CYS 8 HA CYS 8 3.433 -0.246 -6.572 53 1HB CYS 8 HB2 CYS 8 0.901 1.370 -6.898 54 2HB CYS 8 HB1 CYS 8 1.065 -0.320 -6.424 55 H SER 9 HN SER 9 4.771 1.136 -8.591 56 HA SER 9 HA SER 9 3.031 1.338 -10.939 57 1HB SER 9 HB2 SER 9 5.709 2.134 -10.239 58 2HB SER 9 HB1 SER 9 5.745 1.217 -11.742 59 HG SER 9 HG SER 9 3.889 2.633 -12.334 60 H GLU 10 HN GLU 10 3.793 -1.271 -9.322 61 HA GLU 10 HA GLU 10 4.104 -2.927 -11.780 62 1HB GLU 10 HB2 GLU 10 5.436 -3.558 -9.130 63 2HB GLU 10 HB1 GLU 10 5.666 -4.389 -10.670 64 1HG GLU 10 HG2 GLU 10 7.540 -2.977 -10.566 65 2HG GLU 10 HG1 GLU 10 6.408 -2.047 -11.549 66 H TYR 11 HN TYR 11 1.870 -2.083 -9.881 67 HA TYR 11 HA TYR 11 1.037 -4.757 -8.901 68 1HB TYR 11 HB2 TYR 11 0.401 -1.921 -8.129 69 2HB TYR 11 HB1 TYR 11 -0.747 -3.195 -7.732 70 HD1 TYR 11 HD1 TYR 11 -0.123 -5.017 -6.174 71 HD2 TYR 11 HD2 TYR 11 2.617 -1.852 -7.144 72 HE1 TYR 11 HE1 TYR 11 1.342 -5.699 -4.280 73 HE2 TYR 11 HE2 TYR 11 4.071 -2.531 -5.255 74 HH TYR 11 HH TYR 11 4.177 -5.251 -3.915 75 HA PRO 12 HA PRO 12 -1.007 -4.964 -7.935 76 1HB PRO 12 HB2 PRO 12 -3.021 -6.814 -8.296 77 2HB PRO 12 HB1 PRO 12 -3.313 -5.119 -7.907 78 1HG PRO 12 HG2 PRO 12 -3.816 -6.532 -10.437 79 2HG PRO 12 HG1 PRO 12 -4.384 -4.933 -9.933 80 1HD PRO 12 HD2 PRO 12 -2.165 -5.585 -11.660 81 2HD PRO 12 HD1 PRO 12 -2.800 -3.994 -11.356 82 H LYS 13 HN LYS 13 -0.547 -7.126 -7.011 83 HA LYS 13 HA LYS 13 0.751 -8.930 -9.011 84 1HB LYS 13 HB2 LYS 13 1.595 -9.291 -6.229 85 2HB LYS 13 HB1 LYS 13 2.574 -9.072 -7.677 86 1HG LYS 13 HG2 LYS 13 1.697 -6.572 -7.475 87 2HG LYS 13 HG1 LYS 13 1.507 -7.025 -5.780 88 1HD LYS 13 HD2 LYS 13 4.042 -7.104 -7.433 89 2HD LYS 13 HD1 LYS 13 3.723 -6.126 -5.999 90 1HE LYS 13 HE2 LYS 13 3.667 -8.083 -4.588 91 2HE LYS 13 HE1 LYS 13 3.731 -9.157 -5.986 92 1HZ LYS 13 HZ2 LYS 13 5.895 -7.623 -6.369 93 2HZ LYS 13 HZ1 LYS 13 5.857 -7.705 -4.672 94 3HZ LYS 13 HZ3 LYS 13 5.920 -9.132 -5.588 95 HA PRO 14 HA PRO 14 -2.104 -11.988 -7.612 96 1HB PRO 14 HB2 PRO 14 -0.828 -14.174 -8.679 97 2HB PRO 14 HB1 PRO 14 -1.765 -13.017 -9.641 98 1HG PRO 14 HG2 PRO 14 1.194 -13.327 -9.437 99 2HG PRO 14 HG1 PRO 14 0.223 -12.691 -10.773 100 1HD PRO 14 HD2 PRO 14 1.686 -11.147 -8.931 101 2HD PRO 14 HD1 PRO 14 0.442 -10.543 -10.011 102 H ALA 15 HN ALA 15 0.595 -11.337 -6.079 103 HA ALA 15 HA ALA 15 0.190 -13.327 -3.997 104 1HB ALA 15 HB3 ALA 15 2.449 -13.567 -5.928 105 2HB ALA 15 HB2 ALA 15 2.832 -13.811 -4.223 106 3HB ALA 15 HB1 ALA 15 1.619 -14.823 -5.008 107 H CYS 16 HN CYS 16 0.146 -11.836 -2.366 108 HA CYS 16 HA CYS 16 1.867 -9.477 -2.428 109 1HB CYS 16 HB2 CYS 16 -0.078 -10.569 -0.381 110 2HB CYS 16 HB1 CYS 16 0.853 -9.093 -0.126 111 H THR 17 HN THR 17 3.825 -9.256 -1.440 112 HA THR 17 HA THR 17 5.331 -11.452 -0.534 113 HB THR 17 HB THR 17 6.690 -9.657 0.720 114 HG1 THR 17 HG1 THR 17 6.071 -7.553 0.314 115 1HG2 THR 17 HG21 THR 17 6.153 -9.933 -2.167 116 2HG2 THR 17 HG23 THR 17 6.941 -8.424 -1.707 117 3HG2 THR 17 HG22 THR 17 7.687 -9.969 -1.298 118 H LEU 18 HN LEU 18 6.237 -11.321 1.951 119 HA LEU 18 HA LEU 18 3.755 -11.469 3.602 120 1HB LEU 18 HB2 LEU 18 6.386 -12.954 3.775 121 2HB LEU 18 HB1 LEU 18 5.225 -12.944 5.103 122 HG LEU 18 HG LEU 18 3.870 -13.498 2.611 123 1HD1 LEU 18 HD12 LEU 18 6.171 -14.362 2.016 124 2HD1 LEU 18 HD11 LEU 18 6.032 -15.481 3.371 125 3HD1 LEU 18 HD13 LEU 18 4.910 -15.594 2.016 126 1HD2 LEU 18 HD22 LEU 18 3.974 -14.369 5.369 127 2HD2 LEU 18 HD21 LEU 18 2.658 -14.534 4.205 128 3HD2 LEU 18 HD23 LEU 18 3.916 -15.766 4.295 129 H GLU 19 HN GLU 19 6.730 -9.791 3.210 130 HA GLU 19 HA GLU 19 7.482 -9.010 5.771 131 1HB GLU 19 HB2 GLU 19 7.197 -7.293 3.286 132 2HB GLU 19 HB1 GLU 19 8.014 -6.758 4.755 133 1HG GLU 19 HG2 GLU 19 9.889 -7.828 4.127 134 2HG GLU 19 HG1 GLU 19 9.007 -9.355 4.055 135 H TYR 20 HN TYR 20 6.488 -7.856 7.417 136 HA TYR 20 HA TYR 20 3.692 -7.061 6.928 137 1HB TYR 20 HB2 TYR 20 4.409 -8.373 8.977 138 2HB TYR 20 HB1 TYR 20 5.202 -6.902 9.544 139 HD1 TYR 20 HD2 TYR 20 1.990 -7.260 7.656 140 HD2 TYR 20 HD1 TYR 20 3.879 -6.187 11.364 141 HE1 TYR 20 HE2 TYR 20 -0.173 -6.402 8.507 142 HE2 TYR 20 HE1 TYR 20 1.713 -5.332 12.218 143 HH TYR 20 HH TYR 20 -1.183 -5.275 10.152 144 H ARG 21 HN ARG 21 3.773 -5.154 5.784 145 HA ARG 21 HA ARG 21 4.941 -2.813 7.237 146 1HB ARG 21 HB2 ARG 21 4.628 -2.838 4.243 147 2HB ARG 21 HB1 ARG 21 5.730 -1.880 5.235 148 1HG ARG 21 HG2 ARG 21 6.758 -4.197 5.880 149 2HG ARG 21 HG1 ARG 21 5.952 -4.767 4.418 150 1HD ARG 21 HD2 ARG 21 7.882 -4.086 3.404 151 2HD ARG 21 HD1 ARG 21 7.115 -2.499 3.475 152 HE ARG 21 HE ARG 21 9.381 -3.385 5.105 153 1HH1 ARG 21 HH21 ARG 21 8.284 -2.412 7.366 154 2HH1 ARG 21 HH22 ARG 21 8.250 -0.684 7.251 155 1HH2 ARG 21 HH11 ARG 21 8.664 -0.641 3.808 156 2HH2 ARG 21 HH12 ARG 21 8.465 0.319 5.236 157 HA PRO 22 HA PRO 22 0.410 -2.415 6.827 158 1HB PRO 22 HB2 PRO 22 0.134 -1.060 9.223 159 2HB PRO 22 HB1 PRO 22 0.100 -2.835 9.058 160 1HG PRO 22 HG2 PRO 22 2.310 -1.073 10.047 161 2HG PRO 22 HG1 PRO 22 1.911 -2.739 10.504 162 1HD PRO 22 HD2 PRO 22 3.985 -2.027 8.771 163 2HD PRO 22 HD1 PRO 22 3.232 -3.636 8.840 164 H LEU 23 HN LEU 23 0.313 -0.856 5.144 165 HA LEU 23 HA LEU 23 1.141 1.905 5.896 166 1HB LEU 23 HB2 LEU 23 0.074 1.165 3.195 167 2HB LEU 23 HB1 LEU 23 1.290 2.371 3.623 168 HG LEU 23 HG LEU 23 1.846 -0.546 4.099 169 1HD1 LEU 23 HD12 LEU 23 1.750 0.925 1.513 170 2HD1 LEU 23 HD11 LEU 23 3.057 -0.230 1.779 171 3HD1 LEU 23 HD13 LEU 23 1.379 -0.763 1.865 172 1HD2 LEU 23 HD23 LEU 23 3.212 1.905 4.456 173 2HD2 LEU 23 HD22 LEU 23 3.860 0.279 4.664 174 3HD2 LEU 23 HD21 LEU 23 3.997 1.090 3.104 175 H CYS 24 HN CYS 24 -0.502 3.021 6.870 176 HA CYS 24 HA CYS 24 -3.272 2.189 6.396 177 1HB CYS 24 HB2 CYS 24 -1.925 3.717 8.393 178 2HB CYS 24 HB1 CYS 24 -3.164 4.744 7.692 179 H GLY 25 HN GLY 25 -4.346 2.818 4.624 180 1HA GLY 25 HA2 GLY 25 -3.306 4.631 2.756 181 2HA GLY 25 HA1 GLY 25 -4.979 4.170 2.810 182 H SER 26 HN SER 26 -5.439 6.422 2.200 183 HA SER 26 HA SER 26 -5.017 8.413 4.368 184 1HB SER 26 HB2 SER 26 -6.334 9.868 2.676 185 2HB SER 26 HB1 SER 26 -4.718 9.369 2.200 186 HG SER 26 HG SER 26 -6.605 9.061 0.690 187 H ASP 27 HN ASP 27 -7.401 6.217 3.141 188 HA ASP 27 HA ASP 27 -9.646 7.605 4.452 189 1HB ASP 27 HB2 ASP 27 -11.049 5.977 3.442 190 2HB ASP 27 HB1 ASP 27 -9.795 6.292 2.242 191 H ASN 28 HN ASN 28 -7.164 5.927 5.651 192 HA ASN 28 HA ASN 28 -6.889 5.038 7.817 193 1HB ASN 28 HB2 ASN 28 -9.053 6.354 8.331 194 2HB ASN 28 HB1 ASN 28 -9.892 4.829 8.055 195 1HD2 ASN 28 HD22 ASN 28 -9.147 3.650 11.274 196 2HD2 ASN 28 HD21 ASN 28 -10.151 3.585 9.908 197 H LYS 29 HN LYS 29 -7.140 3.507 5.310 198 HA LYS 29 HA LYS 29 -8.292 0.954 6.346 199 1HB LYS 29 HB2 LYS 29 -8.683 2.093 3.914 200 2HB LYS 29 HB1 LYS 29 -7.271 1.097 3.563 201 1HG LYS 29 HG2 LYS 29 -8.679 -0.651 3.353 202 2HG LYS 29 HG1 LYS 29 -8.924 -0.555 5.098 203 1HD LYS 29 HD2 LYS 29 -10.883 0.730 4.880 204 2HD LYS 29 HD1 LYS 29 -10.492 1.210 3.228 205 1HE LYS 29 HE2 LYS 29 -12.293 -0.517 3.326 206 2HE LYS 29 HE1 LYS 29 -10.874 -1.062 2.430 207 1HZ LYS 29 HZ3 LYS 29 -11.033 -1.596 5.313 208 2HZ LYS 29 HZ2 LYS 29 -11.940 -2.563 4.250 209 3HZ LYS 29 HZ1 LYS 29 -10.250 -2.479 4.096 210 H THR 30 HN THR 30 -6.596 0.194 7.645 211 HA THR 30 HA THR 30 -3.829 0.385 6.942 212 HB THR 30 HB THR 30 -5.256 -1.560 8.778 213 HG1 THR 30 HG1 THR 30 -5.313 0.208 9.905 214 1HG2 THR 30 HG22 THR 30 -3.077 -2.435 7.960 215 2HG2 THR 30 HG21 THR 30 -2.296 -0.955 8.516 216 3HG2 THR 30 HG23 THR 30 -3.034 -2.054 9.681 217 H TYR 31 HN TYR 31 -2.655 -0.767 5.529 218 HA TYR 31 HA TYR 31 -3.872 -3.228 4.349 219 1HB TYR 31 HB2 TYR 31 -1.879 -1.215 3.279 220 2HB TYR 31 HB1 TYR 31 -2.192 -2.752 2.481 221 HD1 TYR 31 HD1 TYR 31 -3.702 0.457 3.544 222 HD2 TYR 31 HD2 TYR 31 -4.244 -3.148 1.273 223 HE1 TYR 31 HE1 TYR 31 -5.727 1.424 2.493 224 HE2 TYR 31 HE2 TYR 31 -6.269 -2.180 0.219 225 HH TYR 31 HH TYR 31 -6.987 0.989 0.190 226 H GLY 32 HN GLY 32 -2.986 -5.059 5.135 227 1HA GLY 32 HA2 GLY 32 -1.105 -5.511 6.974 228 2HA GLY 32 HA1 GLY 32 -1.231 -6.607 5.609 229 H ASN 33 HN ASN 33 -0.079 -5.505 3.534 230 HA ASN 33 HA ASN 33 2.445 -4.256 4.491 231 1HB ASN 33 HB2 ASN 33 3.799 -5.698 3.055 232 2HB ASN 33 HB1 ASN 33 2.907 -6.643 4.218 233 1HD2 ASN 33 HD22 ASN 33 2.346 -8.458 1.114 234 2HD2 ASN 33 HD21 ASN 33 3.549 -8.254 2.292 235 H LYS 34 HN LYS 34 3.755 -4.141 2.093 236 HA LYS 34 HA LYS 34 2.526 -1.868 0.892 237 1HB LYS 34 HB2 LYS 34 4.433 -2.216 -0.752 238 2HB LYS 34 HB1 LYS 34 4.899 -2.014 0.922 239 1HG LYS 34 HG2 LYS 34 5.524 -4.218 1.162 240 2HG LYS 34 HG1 LYS 34 4.363 -4.796 -0.037 241 1HD LYS 34 HD2 LYS 34 6.950 -3.307 -0.602 242 2HD LYS 34 HD1 LYS 34 6.630 -5.011 -0.927 243 1HE LYS 34 HE2 LYS 34 5.710 -4.492 -2.910 244 2HE LYS 34 HE1 LYS 34 4.551 -3.427 -2.120 245 1HZ LYS 34 HZ1 LYS 34 7.340 -2.625 -2.714 246 2HZ LYS 34 HZ3 LYS 34 6.054 -2.342 -3.780 247 3HZ LYS 34 HZ2 LYS 34 6.051 -1.625 -2.240 248 H CYS 35 HN CYS 35 2.439 -5.312 0.070 249 HA CYS 35 HA CYS 35 1.503 -4.860 -2.624 250 1HB CYS 35 HB2 CYS 35 2.511 -6.998 -2.125 251 2HB CYS 35 HB1 CYS 35 1.360 -7.285 -0.820 252 H ASN 36 HN ASN 36 0.042 -5.002 0.525 253 HA ASN 36 HA ASN 36 -2.681 -5.320 -0.511 254 1HB ASN 36 HB2 ASN 36 -1.440 -4.876 2.185 255 2HB ASN 36 HB1 ASN 36 -3.149 -4.497 1.969 256 1HD2 ASN 36 HD22 ASN 36 -1.918 -8.405 1.811 257 2HD2 ASN 36 HD21 ASN 36 -0.774 -7.157 1.716 258 H PHE 37 HN PHE 37 -0.647 -2.689 0.744 259 HA PHE 37 HA PHE 37 -2.648 -0.626 0.533 260 1HB PHE 37 HB2 PHE 37 -0.459 -0.410 1.743 261 2HB PHE 37 HB1 PHE 37 0.345 -0.288 0.291 262 HD1 PHE 37 HD1 PHE 37 -2.805 1.218 1.591 263 HD2 PHE 37 HD2 PHE 37 0.925 1.705 -0.424 264 HE1 PHE 37 HE1 PHE 37 -3.355 3.604 1.176 265 HE2 PHE 37 HE2 PHE 37 0.400 4.085 -0.859 266 HZ PHE 37 HZ PHE 37 -1.749 5.050 -0.052 267 H CYS 38 HN CYS 38 -0.259 -1.944 -1.528 268 HA CYS 38 HA CYS 38 -0.593 0.013 -3.667 269 1HB CYS 38 HB2 CYS 38 0.881 -2.598 -3.390 270 2HB CYS 38 HB1 CYS 38 0.660 -1.893 -4.990 271 H ASN 39 HN ASN 39 -1.828 -3.261 -3.037 272 HA ASN 39 HA ASN 39 -3.081 -3.661 -5.569 273 1HB ASN 39 HB2 ASN 39 -3.687 -4.668 -2.781 274 2HB ASN 39 HB1 ASN 39 -4.710 -5.097 -4.152 275 1HD2 ASN 39 HD22 ASN 39 -2.078 -7.720 -3.905 276 2HD2 ASN 39 HD21 ASN 39 -3.353 -7.187 -2.919 277 H ALA 40 HN ALA 40 -3.972 -1.805 -2.730 278 HA ALA 40 HA ALA 40 -6.699 -1.260 -3.593 279 1HB ALA 40 HB3 ALA 40 -5.061 -0.725 -1.297 280 2HB ALA 40 HB2 ALA 40 -5.739 0.798 -1.870 281 3HB ALA 40 HB1 ALA 40 -6.807 -0.543 -1.458 282 H VAL 41 HN VAL 41 -3.570 0.398 -3.799 283 HA VAL 41 HA VAL 41 -4.522 2.828 -4.982 284 HB VAL 41 HB VAL 41 -1.841 1.444 -5.335 285 1HG1 VAL 41 HG13 VAL 41 -2.536 3.382 -6.912 286 2HG1 VAL 41 HG12 VAL 41 -2.379 4.407 -5.485 287 3HG1 VAL 41 HG11 VAL 41 -0.984 3.509 -6.083 288 1HG2 VAL 41 HG21 VAL 41 -2.790 2.058 -2.952 289 2HG2 VAL 41 HG23 VAL 41 -1.124 2.464 -3.363 290 3HG2 VAL 41 HG22 VAL 41 -2.375 3.704 -3.430 291 H VAL 42 HN VAL 42 -3.796 -0.339 -6.275 292 HA VAL 42 HA VAL 42 -3.907 0.555 -9.068 293 HB VAL 42 HB VAL 42 -3.694 -1.886 -9.548 294 1HG1 VAL 42 HG11 VAL 42 -1.847 -0.132 -8.457 295 2HG1 VAL 42 HG13 VAL 42 -1.665 -1.584 -7.472 296 3HG1 VAL 42 HG12 VAL 42 -1.471 -1.676 -9.223 297 1HG2 VAL 42 HG23 VAL 42 -4.980 -2.619 -7.511 298 2HG2 VAL 42 HG22 VAL 42 -3.438 -3.442 -7.720 299 3HG2 VAL 42 HG21 VAL 42 -3.585 -2.155 -6.539 300 H GLU 43 HN GLU 43 -6.131 -0.680 -6.699 301 HA GLU 43 HA GLU 43 -8.130 -1.372 -8.735 302 1HB GLU 43 HB2 GLU 43 -9.481 -1.823 -6.659 303 2HB GLU 43 HB1 GLU 43 -8.105 -2.849 -6.824 304 1HG GLU 43 HG2 GLU 43 -6.930 -1.375 -5.267 305 2HG GLU 43 HG1 GLU 43 -8.338 -0.334 -5.171 306 H SER 44 HN SER 44 -7.090 1.366 -7.040 307 HA SER 44 HA SER 44 -9.792 2.626 -7.228 308 1HB SER 44 HB2 SER 44 -8.949 2.873 -5.020 309 2HB SER 44 HB1 SER 44 -7.335 3.276 -5.597 310 HG SER 44 HG SER 44 -7.996 5.262 -5.496 311 H ASN 45 HN ASN 45 -8.105 2.253 -9.591 312 HA ASN 45 HA ASN 45 -7.266 3.518 -11.381 313 1HB ASN 45 HB2 ASN 45 -9.336 4.515 -11.645 314 2HB ASN 45 HB1 ASN 45 -9.351 5.210 -10.045 315 1HD2 ASN 45 HD22 ASN 45 -8.635 8.299 -11.620 316 2HD2 ASN 45 HD21 ASN 45 -9.700 7.413 -10.639 317 H GLY 46 HN GLY 46 -5.715 3.329 -9.007 318 1HA GLY 46 HA2 GLY 46 -3.949 4.335 -7.855 319 2HA GLY 46 HA1 GLY 46 -3.510 4.911 -9.448 320 H THR 47 HN THR 47 -6.332 5.816 -7.503 321 HA THR 47 HA THR 47 -5.252 8.608 -7.451 322 HB THR 47 HB THR 47 -7.528 9.410 -7.472 323 HG1 THR 47 HG1 THR 47 -8.050 6.725 -6.911 324 1HG2 THR 47 HG22 THR 47 -6.381 8.393 -9.601 325 2HG2 THR 47 HG21 THR 47 -7.627 7.156 -9.444 326 3HG2 THR 47 HG23 THR 47 -8.086 8.844 -9.665 327 H LEU 48 HN LEU 48 -5.581 5.949 -5.593 328 HA LEU 48 HA LEU 48 -6.663 7.111 -3.168 329 1HB LEU 48 HB2 LEU 48 -6.965 4.805 -3.195 330 2HB LEU 48 HB1 LEU 48 -5.441 4.512 -4.022 331 HG LEU 48 HG LEU 48 -4.428 5.417 -1.708 332 1HD1 LEU 48 HD12 LEU 48 -6.871 5.791 -0.962 333 2HD1 LEU 48 HD11 LEU 48 -6.908 4.041 -0.745 334 3HD1 LEU 48 HD13 LEU 48 -5.756 5.017 0.165 335 1HD2 LEU 48 HD22 LEU 48 -4.453 3.052 -2.932 336 2HD2 LEU 48 HD21 LEU 48 -3.889 3.218 -1.269 337 3HD2 LEU 48 HD23 LEU 48 -5.525 2.644 -1.592 338 H THR 49 HN THR 49 -5.510 8.014 -1.533 339 HA THR 49 HA THR 49 -2.537 8.116 -1.822 340 HB THR 49 HB THR 49 -2.521 10.369 -1.320 341 HG1 THR 49 HG1 THR 49 -3.349 10.816 0.536 342 1HG2 THR 49 HG21 THR 49 -5.374 9.965 -2.257 343 2HG2 THR 49 HG23 THR 49 -4.578 11.535 -2.168 344 3HG2 THR 49 HG22 THR 49 -3.967 10.298 -3.265 345 H LEU 50 HN LEU 50 -1.468 8.215 0.417 346 HA LEU 50 HA LEU 50 -3.207 6.685 2.260 347 1HB LEU 50 HB2 LEU 50 -1.449 5.337 2.679 348 2HB LEU 50 HB1 LEU 50 -0.771 6.021 1.218 349 HG LEU 50 HG LEU 50 -0.195 7.644 3.604 350 1HD1 LEU 50 HD11 LEU 50 0.837 4.815 3.371 351 2HD1 LEU 50 HD13 LEU 50 1.384 6.019 4.538 352 3HD1 LEU 50 HD12 LEU 50 -0.267 5.402 4.615 353 1HD2 LEU 50 HD23 LEU 50 1.139 6.559 1.169 354 2HD2 LEU 50 HD22 LEU 50 1.166 8.196 1.823 355 3HD2 LEU 50 HD21 LEU 50 2.171 6.939 2.546 356 H SER 51 HN SER 51 -2.110 7.031 4.678 357 HA SER 51 HA SER 51 -2.145 9.986 5.045 358 1HB SER 51 HB2 SER 51 -3.882 7.960 6.171 359 2HB SER 51 HB1 SER 51 -2.964 8.715 7.420 360 HG SER 51 HG SER 51 -4.262 10.334 7.227 361 H HIS 52 HN HIS 52 -0.631 6.940 5.778 362 HA HIS 52 HA HIS 52 1.802 8.111 6.634 363 1HB HIS 52 HB2 HIS 52 1.715 7.688 9.059 364 2HB HIS 52 HB1 HIS 52 0.478 8.854 8.589 365 HD1 HIS 52 HD1 HIS 52 0.523 6.562 10.995 366 HD2 HIS 52 HD2 HIS 52 -1.788 6.624 7.518 367 HE1 HIS 52 HE1 HIS 52 -1.484 5.084 11.435 368 H PHE 53 HN PHE 53 3.371 6.517 6.742 369 HA PHE 53 HA PHE 53 2.611 3.817 6.008 370 1HB PHE 53 HB2 PHE 53 5.239 5.076 6.817 371 2HB PHE 53 HB1 PHE 53 5.078 3.362 6.441 372 HD1 PHE 53 HD2 PHE 53 4.093 6.691 5.004 373 HD2 PHE 53 HD1 PHE 53 5.465 2.691 4.250 374 HE1 PHE 53 HE2 PHE 53 4.260 7.203 2.584 375 HE2 PHE 53 HE1 PHE 53 5.634 3.203 1.831 376 HZ PHE 53 HZ PHE 53 5.032 5.460 0.997 377 H GLY 54 HN GLY 54 1.658 2.551 7.517 378 1HA GLY 54 HA2 GLY 54 2.667 1.253 9.608 379 2HA GLY 54 HA1 GLY 54 2.371 2.799 10.337 380 H LYS 55 HN LYS 55 0.918 1.143 11.560 381 HA LYS 55 HA LYS 55 -1.676 0.704 10.234 382 1HB LYS 55 HB2 LYS 55 -2.088 0.167 12.924 383 2HB LYS 55 HB1 LYS 55 -1.677 -1.029 11.701 384 1HG LYS 55 HG2 LYS 55 0.657 -0.897 12.242 385 2HG LYS 55 HG1 LYS 55 0.409 0.538 13.239 386 1HD LYS 55 HD2 LYS 55 0.373 -0.982 14.943 387 2HD LYS 55 HD1 LYS 55 -1.309 -1.173 14.450 388 1HE LYS 55 HE2 LYS 55 -0.309 -2.925 12.755 389 2HE LYS 55 HE1 LYS 55 1.039 -2.957 13.894 390 1HZ LYS 55 HZ1 LYS 55 -1.215 -3.061 15.452 391 2HZ LYS 55 HZ3 LYS 55 -1.562 -4.089 14.148 392 3HZ LYS 55 HZ2 LYS 55 -0.174 -4.355 15.090 393 H CYS 56 HN CYS 56 -3.620 1.788 10.906 394 HA CYS 56 HA CYS 56 -3.276 4.556 11.560 395 1HB CYS 56 HB2 CYS 56 -5.685 2.743 11.441 396 2HB CYS 56 HB1 CYS 56 -5.827 4.428 11.945 No H/Q in entry = 396 Start of MODEL 38 Raw file had 401 H/Q atoms Start of MODEL 38 1 1H LEU 1 HT2 LEU 1 14.760 7.282 2.919 2 2H LEU 1 HT1 LEU 1 15.661 7.349 1.480 3 3H LEU 1 HT3 LEU 1 15.985 8.446 2.732 4 HA LEU 1 HA LEU 1 14.723 9.815 1.482 5 1HB LEU 1 HB2 LEU 1 12.817 8.854 0.062 6 2HB LEU 1 HB1 LEU 1 14.452 8.399 -0.421 7 HG LEU 1 HG LEU 1 13.865 6.429 1.386 8 1HD1 LEU 1 HD11 LEU 1 11.436 7.621 1.098 9 2HD1 LEU 1 HD13 LEU 1 11.363 6.430 -0.200 10 3HD1 LEU 1 HD12 LEU 1 11.644 5.908 1.461 11 1HD2 LEU 1 HD22 LEU 1 14.180 6.728 -1.449 12 2HD2 LEU 1 HD21 LEU 1 14.487 5.299 -0.463 13 3HD2 LEU 1 HD23 LEU 1 12.887 5.567 -1.153 14 H ALA 2 HN ALA 2 13.518 10.984 2.888 15 HA ALA 2 HA ALA 2 11.792 9.717 4.858 16 1HB ALA 2 HB3 ALA 2 13.087 12.159 4.662 17 2HB ALA 2 HB2 ALA 2 11.390 12.589 4.446 18 3HB ALA 2 HB1 ALA 2 11.904 11.726 5.895 19 H ALA 3 HN ALA 3 11.359 10.426 1.616 20 HA ALA 3 HA ALA 3 8.832 11.573 1.362 21 1HB ALA 3 HB1 ALA 3 10.313 10.797 -0.524 22 2HB ALA 3 HB3 ALA 3 9.766 9.151 -0.201 23 3HB ALA 3 HB2 ALA 3 8.612 10.376 -0.729 24 H VAL 4 HN VAL 4 6.943 11.055 2.343 25 HA VAL 4 HA VAL 4 6.555 8.312 3.385 26 HB VAL 4 HB VAL 4 4.527 9.300 4.458 27 1HG1 VAL 4 HG11 VAL 4 6.958 9.427 5.380 28 2HG1 VAL 4 HG13 VAL 4 6.859 11.139 4.965 29 3HG1 VAL 4 HG12 VAL 4 5.727 10.446 6.126 30 1HG2 VAL 4 HG22 VAL 4 4.803 11.211 2.442 31 2HG2 VAL 4 HG21 VAL 4 3.698 11.306 3.814 32 3HG2 VAL 4 HG23 VAL 4 5.286 12.067 3.906 33 H SER 5 HN SER 5 6.251 7.264 1.308 34 HA SER 5 HA SER 5 3.540 6.993 0.505 35 1HB SER 5 HB2 SER 5 3.876 8.021 -1.845 36 2HB SER 5 HB1 SER 5 3.565 9.127 -0.510 37 HG SER 5 HG SER 5 5.401 9.620 -1.951 38 H VAL 6 HN VAL 6 3.448 5.005 -0.431 39 HA VAL 6 HA VAL 6 5.980 3.800 -1.385 40 HB VAL 6 HB VAL 6 3.328 2.378 -1.259 41 1HG1 VAL 6 HG13 VAL 6 6.244 1.677 -1.207 42 2HG1 VAL 6 HG12 VAL 6 5.090 0.594 -0.430 43 3HG1 VAL 6 HG11 VAL 6 4.941 0.954 -2.149 44 1HG2 VAL 6 HG21 VAL 6 4.607 3.693 0.936 45 2HG2 VAL 6 HG23 VAL 6 3.203 2.629 0.977 46 3HG2 VAL 6 HG22 VAL 6 4.824 1.957 1.142 47 H ASP 7 HN ASP 7 6.048 2.707 -3.474 48 HA ASP 7 HA ASP 7 4.213 3.989 -5.452 49 1HB ASP 7 HB2 ASP 7 6.529 4.570 -5.855 50 2HB ASP 7 HB1 ASP 7 7.017 2.878 -5.754 51 H CYS 8 HN CYS 8 3.022 2.683 -6.823 52 HA CYS 8 HA CYS 8 3.532 -0.254 -6.734 53 1HB CYS 8 HB2 CYS 8 0.732 0.869 -6.642 54 2HB CYS 8 HB1 CYS 8 1.270 -0.766 -6.265 55 H SER 9 HN SER 9 4.379 1.289 -8.847 56 HA SER 9 HA SER 9 2.295 1.431 -10.897 57 1HB SER 9 HB2 SER 9 4.287 3.005 -10.747 58 2HB SER 9 HB1 SER 9 5.283 1.663 -11.305 59 HG SER 9 HG SER 9 4.170 1.639 -13.208 60 H GLU 10 HN GLU 10 3.672 -1.134 -9.566 61 HA GLU 10 HA GLU 10 3.818 -2.638 -12.151 62 1HB GLU 10 HB2 GLU 10 5.322 -3.060 -9.554 63 2HB GLU 10 HB1 GLU 10 5.264 -4.268 -10.839 64 1HG GLU 10 HG2 GLU 10 7.196 -3.127 -11.430 65 2HG GLU 10 HG1 GLU 10 5.997 -2.218 -12.350 66 H TYR 11 HN TYR 11 1.783 -1.998 -9.773 67 HA TYR 11 HA TYR 11 0.965 -4.742 -9.100 68 1HB TYR 11 HB2 TYR 11 0.342 -1.963 -8.164 69 2HB TYR 11 HB1 TYR 11 -0.830 -3.228 -7.830 70 HD1 TYR 11 HD1 TYR 11 -0.220 -5.165 -6.394 71 HD2 TYR 11 HD2 TYR 11 2.547 -1.976 -7.184 72 HE1 TYR 11 HE1 TYR 11 1.240 -5.966 -4.544 73 HE2 TYR 11 HE2 TYR 11 3.997 -2.775 -5.341 74 HH TYR 11 HH TYR 11 3.271 -5.777 -3.611 75 HA PRO 12 HA PRO 12 -1.096 -4.956 -8.056 76 1HB PRO 12 HB2 PRO 12 -3.252 -6.634 -8.348 77 2HB PRO 12 HB1 PRO 12 -3.407 -4.910 -7.970 78 1HG PRO 12 HG2 PRO 12 -4.074 -6.310 -10.480 79 2HG PRO 12 HG1 PRO 12 -4.533 -4.680 -9.959 80 1HD PRO 12 HD2 PRO 12 -2.403 -5.461 -11.761 81 2HD PRO 12 HD1 PRO 12 -2.944 -3.830 -11.411 82 H LYS 13 HN LYS 13 -0.405 -6.990 -7.220 83 HA LYS 13 HA LYS 13 0.308 -9.023 -9.297 84 1HB LYS 13 HB2 LYS 13 1.920 -9.193 -6.882 85 2HB LYS 13 HB1 LYS 13 2.442 -9.040 -8.555 86 1HG LYS 13 HG2 LYS 13 2.136 -6.618 -8.471 87 2HG LYS 13 HG1 LYS 13 1.508 -6.733 -6.827 88 1HD LYS 13 HD2 LYS 13 3.593 -7.255 -5.922 89 2HD LYS 13 HD1 LYS 13 4.212 -7.877 -7.453 90 1HE LYS 13 HE2 LYS 13 3.438 -5.064 -7.631 91 2HE LYS 13 HE1 LYS 13 4.694 -5.339 -6.424 92 1HZ LYS 13 HZ2 LYS 13 4.834 -6.469 -9.158 93 2HZ LYS 13 HZ1 LYS 13 5.473 -4.943 -8.768 94 3HZ LYS 13 HZ3 LYS 13 6.084 -6.335 -8.015 95 HA PRO 14 HA PRO 14 -2.102 -11.761 -6.816 96 1HB PRO 14 HB2 PRO 14 -1.215 -14.115 -7.918 97 2HB PRO 14 HB1 PRO 14 -2.359 -13.025 -8.720 98 1HG PRO 14 HG2 PRO 14 0.536 -13.459 -9.291 99 2HG PRO 14 HG1 PRO 14 -0.756 -12.939 -10.383 100 1HD PRO 14 HD2 PRO 14 1.179 -11.257 -9.232 101 2HD PRO 14 HD1 PRO 14 -0.321 -10.727 -9.977 102 H ALA 15 HN ALA 15 0.949 -11.102 -6.164 103 HA ALA 15 HA ALA 15 1.143 -13.216 -4.078 104 1HB ALA 15 HB3 ALA 15 3.345 -12.349 -5.970 105 2HB ALA 15 HB2 ALA 15 3.640 -13.262 -4.489 106 3HB ALA 15 HB1 ALA 15 2.673 -13.970 -5.783 107 H CYS 16 HN CYS 16 1.098 -12.112 -2.177 108 HA CYS 16 HA CYS 16 2.315 -9.390 -2.097 109 1HB CYS 16 HB2 CYS 16 0.393 -10.733 -0.165 110 2HB CYS 16 HB1 CYS 16 0.994 -9.082 -0.027 111 H THR 17 HN THR 17 4.228 -9.145 -1.015 112 HA THR 17 HA THR 17 5.733 -11.277 0.023 113 HB THR 17 HB THR 17 6.865 -9.389 1.430 114 HG1 THR 17 HG1 THR 17 6.166 -7.396 1.059 115 1HG2 THR 17 HG21 THR 17 6.653 -9.468 -1.579 116 2HG2 THR 17 HG23 THR 17 7.764 -8.373 -0.757 117 3HG2 THR 17 HG22 THR 17 7.935 -10.117 -0.556 118 H LEU 18 HN LEU 18 6.443 -11.140 2.563 119 HA LEU 18 HA LEU 18 3.857 -11.373 4.037 120 1HB LEU 18 HB2 LEU 18 5.108 -12.920 5.558 121 2HB LEU 18 HB1 LEU 18 5.043 -13.500 3.892 122 HG LEU 18 HG LEU 18 7.331 -11.797 4.174 123 1HD1 LEU 18 HD12 LEU 18 6.730 -12.987 6.615 124 2HD1 LEU 18 HD11 LEU 18 7.902 -14.092 5.894 125 3HD1 LEU 18 HD13 LEU 18 8.316 -12.392 6.121 126 1HD2 LEU 18 HD23 LEU 18 6.873 -13.736 2.580 127 2HD2 LEU 18 HD22 LEU 18 8.480 -13.718 3.307 128 3HD2 LEU 18 HD21 LEU 18 7.247 -14.816 3.924 129 H GLU 19 HN GLU 19 6.948 -9.770 3.979 130 HA GLU 19 HA GLU 19 7.387 -9.006 6.611 131 1HB GLU 19 HB2 GLU 19 7.614 -7.467 4.027 132 2HB GLU 19 HB1 GLU 19 7.984 -6.686 5.566 133 1HG GLU 19 HG2 GLU 19 10.009 -7.662 5.581 134 2HG GLU 19 HG1 GLU 19 9.244 -9.250 5.557 135 H TYR 20 HN TYR 20 6.173 -7.934 8.129 136 HA TYR 20 HA TYR 20 3.508 -7.019 7.345 137 1HB TYR 20 HB2 TYR 20 4.041 -8.258 9.502 138 2HB TYR 20 HB1 TYR 20 4.762 -6.755 10.082 139 HD1 TYR 20 HD2 TYR 20 1.745 -7.368 7.949 140 HD2 TYR 20 HD1 TYR 20 3.281 -5.835 11.656 141 HE1 TYR 20 HE2 TYR 20 -0.508 -6.498 8.518 142 HE2 TYR 20 HE1 TYR 20 1.030 -4.964 12.228 143 HH TYR 20 HH TYR 20 -1.727 -5.389 10.003 144 H ARG 21 HN ARG 21 4.121 -5.221 5.997 145 HA ARG 21 HA ARG 21 5.021 -2.821 7.544 146 1HB ARG 21 HB2 ARG 21 5.018 -3.052 4.527 147 2HB ARG 21 HB1 ARG 21 5.921 -1.920 5.535 148 1HG ARG 21 HG2 ARG 21 6.531 -4.695 6.203 149 2HG ARG 21 HG1 ARG 21 6.885 -4.329 4.515 150 1HD ARG 21 HD2 ARG 21 7.753 -2.133 6.156 151 2HD ARG 21 HD1 ARG 21 8.423 -3.634 6.795 152 HE ARG 21 HE ARG 21 9.942 -3.332 5.006 153 1HH1 ARG 21 HH11 ARG 21 7.841 -1.200 3.897 154 2HH1 ARG 21 HH12 ARG 21 7.696 -1.799 2.279 155 1HH2 ARG 21 HH21 ARG 21 9.258 -4.815 2.970 156 2HH2 ARG 21 HH22 ARG 21 8.497 -3.844 1.754 157 HA PRO 22 HA PRO 22 0.511 -2.558 6.702 158 1HB PRO 22 HB2 PRO 22 0.013 -1.166 9.044 159 2HB PRO 22 HB1 PRO 22 -0.011 -2.940 8.896 160 1HG PRO 22 HG2 PRO 22 2.109 -1.156 10.043 161 2HG PRO 22 HG1 PRO 22 1.657 -2.806 10.511 162 1HD PRO 22 HD2 PRO 22 3.889 -2.191 8.982 163 2HD PRO 22 HD1 PRO 22 3.069 -3.768 8.955 164 H LEU 23 HN LEU 23 0.209 -1.009 5.112 165 HA LEU 23 HA LEU 23 1.156 1.742 5.712 166 1HB LEU 23 HB2 LEU 23 -0.045 0.734 3.128 167 2HB LEU 23 HB1 LEU 23 0.980 2.151 3.372 168 HG LEU 23 HG LEU 23 2.206 -0.346 4.308 169 1HD1 LEU 23 HD11 LEU 23 0.876 -1.097 2.299 170 2HD1 LEU 23 HD13 LEU 23 1.819 0.043 1.337 171 3HD1 LEU 23 HD12 LEU 23 2.623 -1.299 2.153 172 1HD2 LEU 23 HD22 LEU 23 2.888 2.183 2.964 173 2HD2 LEU 23 HD21 LEU 23 3.808 1.249 4.145 174 3HD2 LEU 23 HD23 LEU 23 3.843 0.796 2.441 175 H CYS 24 HN CYS 24 -0.329 2.990 6.683 176 HA CYS 24 HA CYS 24 -3.191 2.354 6.575 177 1HB CYS 24 HB2 CYS 24 -2.457 3.385 8.626 178 2HB CYS 24 HB1 CYS 24 -1.589 4.627 7.757 179 H GLY 25 HN GLY 25 -4.565 3.147 4.974 180 1HA GLY 25 HA2 GLY 25 -3.408 4.717 2.889 181 2HA GLY 25 HA1 GLY 25 -5.109 4.389 3.014 182 H SER 26 HN SER 26 -5.265 6.753 2.366 183 HA SER 26 HA SER 26 -4.639 8.621 4.577 184 1HB SER 26 HB2 SER 26 -4.240 9.136 2.076 185 2HB SER 26 HB1 SER 26 -5.986 9.348 1.972 186 HG SER 26 HG SER 26 -4.860 11.303 2.440 187 H ASP 27 HN ASP 27 -7.196 6.645 3.664 188 HA ASP 27 HA ASP 27 -9.224 8.532 4.735 189 1HB ASP 27 HB2 ASP 27 -10.891 6.943 3.906 190 2HB ASP 27 HB1 ASP 27 -9.754 7.346 2.623 191 H ASN 28 HN ASN 28 -7.611 5.488 5.440 192 HA ASN 28 HA ASN 28 -7.323 5.223 7.979 193 1HB ASN 28 HB2 ASN 28 -10.321 5.464 7.743 194 2HB ASN 28 HB1 ASN 28 -9.596 4.496 9.015 195 1HD2 ASN 28 HD22 ASN 28 -9.903 7.974 10.330 196 2HD2 ASN 28 HD21 ASN 28 -10.996 6.798 9.782 197 H LYS 29 HN LYS 29 -7.309 3.608 5.438 198 HA LYS 29 HA LYS 29 -8.326 1.047 6.618 199 1HB LYS 29 HB2 LYS 29 -7.495 1.022 3.777 200 2HB LYS 29 HB1 LYS 29 -8.896 0.291 4.552 201 1HG LYS 29 HG2 LYS 29 -9.728 2.749 4.819 202 2HG LYS 29 HG1 LYS 29 -8.556 3.097 3.549 203 1HD LYS 29 HD2 LYS 29 -10.205 2.503 2.109 204 2HD LYS 29 HD1 LYS 29 -9.826 0.846 2.582 205 1HE LYS 29 HE2 LYS 29 -11.579 2.214 4.494 206 2HE LYS 29 HE1 LYS 29 -12.290 2.065 2.888 207 1HZ LYS 29 HZ1 LYS 29 -10.953 -0.321 3.732 208 2HZ LYS 29 HZ3 LYS 29 -12.209 0.117 4.784 209 3HZ LYS 29 HZ2 LYS 29 -12.529 -0.116 3.133 210 H THR 30 HN THR 30 -6.708 -0.008 7.628 211 HA THR 30 HA THR 30 -3.911 0.401 6.886 212 HB THR 30 HB THR 30 -5.250 -1.452 8.878 213 HG1 THR 30 HG1 THR 30 -4.018 0.089 10.262 214 1HG2 THR 30 HG22 THR 30 -3.025 -2.271 7.915 215 2HG2 THR 30 HG21 THR 30 -2.295 -0.853 8.667 216 3HG2 THR 30 HG23 THR 30 -3.088 -2.070 9.666 217 H TYR 31 HN TYR 31 -2.875 -0.738 5.340 218 HA TYR 31 HA TYR 31 -4.080 -3.296 4.391 219 1HB TYR 31 HB2 TYR 31 -2.138 -1.339 3.144 220 2HB TYR 31 HB1 TYR 31 -2.455 -2.923 2.448 221 HD1 TYR 31 HD1 TYR 31 -4.120 0.226 3.558 222 HD2 TYR 31 HD2 TYR 31 -4.386 -3.298 1.117 223 HE1 TYR 31 HE1 TYR 31 -6.177 1.113 2.496 224 HE2 TYR 31 HE2 TYR 31 -6.444 -2.414 0.060 225 HH TYR 31 HH TYR 31 -8.345 -0.482 1.077 226 H GLY 32 HN GLY 32 -3.053 -5.179 4.914 227 1HA GLY 32 HA2 GLY 32 -1.159 -5.540 6.815 228 2HA GLY 32 HA1 GLY 32 -1.248 -6.636 5.448 229 H ASN 33 HN ASN 33 -0.191 -5.366 3.348 230 HA ASN 33 HA ASN 33 2.233 -3.949 4.268 231 1HB ASN 33 HB2 ASN 33 3.759 -5.403 3.024 232 2HB ASN 33 HB1 ASN 33 2.899 -6.306 4.244 233 1HD2 ASN 33 HD22 ASN 33 2.574 -8.482 1.367 234 2HD2 ASN 33 HD21 ASN 33 3.679 -8.086 2.589 235 H LYS 34 HN LYS 34 3.609 -4.004 1.877 236 HA LYS 34 HA LYS 34 2.318 -1.908 0.456 237 1HB LYS 34 HB2 LYS 34 4.226 -2.472 -1.211 238 2HB LYS 34 HB1 LYS 34 4.654 -1.869 0.376 239 1HG LYS 34 HG2 LYS 34 5.331 -3.988 1.129 240 2HG LYS 34 HG1 LYS 34 4.406 -4.836 -0.113 241 1HD LYS 34 HD2 LYS 34 6.786 -3.053 -0.708 242 2HD LYS 34 HD1 LYS 34 6.904 -4.801 -0.503 243 1HE LYS 34 HE2 LYS 34 6.613 -4.713 -2.791 244 2HE LYS 34 HE1 LYS 34 4.924 -4.773 -2.286 245 1HZ LYS 34 HZ1 LYS 34 5.933 -2.111 -2.261 246 2HZ LYS 34 HZ3 LYS 34 6.111 -2.815 -3.794 247 3HZ LYS 34 HZ2 LYS 34 4.577 -2.742 -3.068 248 H CYS 35 HN CYS 35 2.524 -5.410 -0.234 249 HA CYS 35 HA CYS 35 1.496 -5.197 -2.875 250 1HB CYS 35 HB2 CYS 35 2.510 -7.278 -2.179 251 2HB CYS 35 HB1 CYS 35 1.343 -7.455 -0.870 252 H ASN 36 HN ASN 36 -0.002 -5.136 0.269 253 HA ASN 36 HA ASN 36 -2.713 -5.488 -0.787 254 1HB ASN 36 HB2 ASN 36 -1.511 -4.909 1.911 255 2HB ASN 36 HB1 ASN 36 -3.237 -4.655 1.652 256 1HD2 ASN 36 HD22 ASN 36 -1.743 -8.478 1.645 257 2HD2 ASN 36 HD21 ASN 36 -0.682 -7.161 1.511 258 H PHE 37 HN PHE 37 -1.073 -2.782 0.905 259 HA PHE 37 HA PHE 37 -2.961 -0.770 0.385 260 1HB PHE 37 HB2 PHE 37 -0.837 -0.573 1.697 261 2HB PHE 37 HB1 PHE 37 0.038 -0.322 0.301 262 HD1 PHE 37 HD1 PHE 37 -3.079 1.073 1.840 263 HD2 PHE 37 HD2 PHE 37 0.384 1.629 -0.597 264 HE1 PHE 37 HE1 PHE 37 -3.709 3.455 1.512 265 HE2 PHE 37 HE2 PHE 37 -0.220 4.000 -0.948 266 HZ PHE 37 HZ PHE 37 -2.268 4.933 0.117 267 H CYS 38 HN CYS 38 -0.557 -2.162 -1.559 268 HA CYS 38 HA CYS 38 -0.742 -0.211 -3.728 269 1HB CYS 38 HB2 CYS 38 0.507 -2.961 -3.526 270 2HB CYS 38 HB1 CYS 38 0.452 -2.085 -5.053 271 H ASN 39 HN ASN 39 -2.183 -3.383 -3.040 272 HA ASN 39 HA ASN 39 -3.450 -3.802 -5.558 273 1HB ASN 39 HB2 ASN 39 -4.046 -4.684 -2.738 274 2HB ASN 39 HB1 ASN 39 -5.189 -5.028 -4.030 275 1HD2 ASN 39 HD22 ASN 39 -1.637 -6.537 -5.143 276 2HD2 ASN 39 HD21 ASN 39 -1.857 -4.868 -4.978 277 H ALA 40 HN ALA 40 -4.038 -1.521 -3.053 278 HA ALA 40 HA ALA 40 -6.797 -0.960 -3.940 279 1HB ALA 40 HB2 ALA 40 -5.037 -0.077 -1.693 280 2HB ALA 40 HB1 ALA 40 -6.289 1.043 -2.228 281 3HB ALA 40 HB3 ALA 40 -6.731 -0.569 -1.662 282 H VAL 41 HN VAL 41 -3.583 0.549 -3.960 283 HA VAL 41 HA VAL 41 -4.324 2.982 -5.274 284 HB VAL 41 HB VAL 41 -1.709 1.462 -5.538 285 1HG1 VAL 41 HG13 VAL 41 -2.544 4.334 -5.948 286 2HG1 VAL 41 HG12 VAL 41 -0.861 3.883 -5.680 287 3HG1 VAL 41 HG11 VAL 41 -1.728 3.260 -7.083 288 1HG2 VAL 41 HG22 VAL 41 -2.815 2.141 -3.158 289 2HG2 VAL 41 HG21 VAL 41 -1.076 2.161 -3.450 290 3HG2 VAL 41 HG23 VAL 41 -2.007 3.656 -3.557 291 H VAL 42 HN VAL 42 -3.846 -0.266 -6.365 292 HA VAL 42 HA VAL 42 -3.764 0.498 -9.212 293 HB VAL 42 HB VAL 42 -3.556 -1.973 -9.554 294 1HG1 VAL 42 HG13 VAL 42 -1.727 -0.150 -8.537 295 2HG1 VAL 42 HG12 VAL 42 -1.552 -1.547 -7.476 296 3HG1 VAL 42 HG11 VAL 42 -1.337 -1.729 -9.218 297 1HG2 VAL 42 HG22 VAL 42 -4.427 -1.947 -6.779 298 2HG2 VAL 42 HG21 VAL 42 -4.339 -3.299 -7.904 299 3HG2 VAL 42 HG23 VAL 42 -2.916 -2.834 -6.975 300 H GLU 43 HN GLU 43 -5.980 -0.890 -6.863 301 HA GLU 43 HA GLU 43 -7.984 -1.427 -8.975 302 1HB GLU 43 HB2 GLU 43 -7.478 -2.708 -6.612 303 2HB GLU 43 HB1 GLU 43 -8.789 -1.642 -6.138 304 1HG GLU 43 HG2 GLU 43 -9.500 -2.704 -8.663 305 2HG GLU 43 HG1 GLU 43 -8.913 -4.057 -7.694 306 H SER 44 HN SER 44 -6.954 1.322 -7.903 307 HA SER 44 HA SER 44 -9.689 2.509 -7.691 308 1HB SER 44 HB2 SER 44 -9.210 3.642 -5.757 309 2HB SER 44 HB1 SER 44 -8.059 2.331 -5.523 310 HG SER 44 HG SER 44 -7.087 4.396 -5.317 311 H ASN 45 HN ASN 45 -7.495 2.230 -9.826 312 HA ASN 45 HA ASN 45 -6.711 3.573 -11.580 313 1HB ASN 45 HB2 ASN 45 -8.892 5.199 -10.367 314 2HB ASN 45 HB1 ASN 45 -7.717 6.073 -11.344 315 1HD2 ASN 45 HD22 ASN 45 -10.527 3.965 -13.228 316 2HD2 ASN 45 HD21 ASN 45 -10.610 4.408 -11.591 317 H GLY 46 HN GLY 46 -5.620 3.563 -8.710 318 1HA GLY 46 HA2 GLY 46 -3.762 4.488 -7.639 319 2HA GLY 46 HA1 GLY 46 -3.366 5.271 -9.165 320 H THR 47 HN THR 47 -6.480 5.814 -7.729 321 HA THR 47 HA THR 47 -5.775 8.662 -7.357 322 HB THR 47 HB THR 47 -8.145 9.057 -7.228 323 HG1 THR 47 HG1 THR 47 -9.377 6.871 -7.425 324 1HG2 THR 47 HG23 THR 47 -7.003 8.153 -9.450 325 2HG2 THR 47 HG22 THR 47 -8.117 6.808 -9.198 326 3HG2 THR 47 HG21 THR 47 -8.741 8.448 -9.377 327 H LEU 48 HN LEU 48 -5.864 5.841 -5.501 328 HA LEU 48 HA LEU 48 -6.798 7.005 -3.022 329 1HB LEU 48 HB2 LEU 48 -7.157 4.686 -3.208 330 2HB LEU 48 HB1 LEU 48 -5.557 4.400 -3.887 331 HG LEU 48 HG LEU 48 -5.025 5.507 -1.392 332 1HD1 LEU 48 HD13 LEU 48 -7.448 3.730 -1.323 333 2HD1 LEU 48 HD12 LEU 48 -6.368 3.884 0.063 334 3HD1 LEU 48 HD11 LEU 48 -7.220 5.301 -0.553 335 1HD2 LEU 48 HD23 LEU 48 -4.847 2.899 -2.739 336 2HD2 LEU 48 HD22 LEU 48 -3.632 3.762 -1.793 337 3HD2 LEU 48 HD21 LEU 48 -4.866 2.799 -0.978 338 H THR 49 HN THR 49 -5.577 8.040 -1.550 339 HA THR 49 HA THR 49 -2.599 7.970 -1.858 340 HB THR 49 HB THR 49 -2.485 10.238 -1.160 341 HG1 THR 49 HG1 THR 49 -3.920 11.085 0.133 342 1HG2 THR 49 HG21 THR 49 -4.791 9.722 -3.017 343 2HG2 THR 49 HG23 THR 49 -4.392 11.374 -2.548 344 3HG2 THR 49 HG22 THR 49 -3.197 10.381 -3.383 345 H LEU 50 HN LEU 50 -1.447 7.764 0.205 346 HA LEU 50 HA LEU 50 -3.226 6.594 2.248 347 1HB LEU 50 HB2 LEU 50 -1.600 5.083 2.577 348 2HB LEU 50 HB1 LEU 50 -0.845 5.744 1.138 349 HG LEU 50 HG LEU 50 -0.216 7.149 3.689 350 1HD1 LEU 50 HD11 LEU 50 -0.184 4.361 3.596 351 2HD1 LEU 50 HD13 LEU 50 1.486 4.857 3.330 352 3HD1 LEU 50 HD12 LEU 50 0.625 5.394 4.774 353 1HD2 LEU 50 HD23 LEU 50 1.275 6.223 1.227 354 2HD2 LEU 50 HD22 LEU 50 0.914 7.883 1.706 355 3HD2 LEU 50 HD21 LEU 50 2.087 6.936 2.621 356 H SER 51 HN SER 51 -2.087 6.952 4.634 357 HA SER 51 HA SER 51 -1.895 9.906 4.901 358 1HB SER 51 HB2 SER 51 -3.457 7.909 6.418 359 2HB SER 51 HB1 SER 51 -2.411 8.854 7.392 360 HG SER 51 HG SER 51 -4.011 10.225 7.254 361 H HIS 52 HN HIS 52 -0.721 6.790 6.177 362 HA HIS 52 HA HIS 52 1.964 7.862 6.528 363 1HB HIS 52 HB2 HIS 52 2.050 7.839 8.932 364 2HB HIS 52 HB1 HIS 52 0.624 8.787 8.497 365 HD1 HIS 52 HD1 HIS 52 1.513 6.295 10.815 366 HD2 HIS 52 HD2 HIS 52 -1.721 6.660 8.195 367 HE1 HIS 52 HE1 HIS 52 -0.286 4.715 11.652 368 H PHE 53 HN PHE 53 3.451 6.156 6.733 369 HA PHE 53 HA PHE 53 2.642 3.495 6.130 370 1HB PHE 53 HB2 PHE 53 5.148 4.612 7.416 371 2HB PHE 53 HB1 PHE 53 4.957 2.898 7.057 372 HD1 PHE 53 HD2 PHE 53 4.876 6.289 5.494 373 HD2 PHE 53 HD1 PHE 53 5.339 2.064 4.881 374 HE1 PHE 53 HE2 PHE 53 5.552 6.705 3.145 375 HE2 PHE 53 HE1 PHE 53 6.018 2.479 2.533 376 HZ PHE 53 HZ PHE 53 6.124 4.799 1.666 377 H GLY 54 HN GLY 54 3.137 1.603 7.779 378 1HA GLY 54 HA2 GLY 54 2.913 0.663 9.923 379 2HA GLY 54 HA1 GLY 54 2.674 2.269 10.571 380 H LYS 55 HN LYS 55 1.059 0.326 11.423 381 HA LYS 55 HA LYS 55 -1.445 0.286 9.900 382 1HB LYS 55 HB2 LYS 55 -2.081 -0.543 12.490 383 2HB LYS 55 HB1 LYS 55 -1.698 -1.598 11.132 384 1HG LYS 55 HG2 LYS 55 0.650 -1.632 11.764 385 2HG LYS 55 HG1 LYS 55 0.364 -0.438 13.031 386 1HD LYS 55 HD2 LYS 55 -1.179 -2.040 14.150 387 2HD LYS 55 HD1 LYS 55 -0.790 -3.240 12.916 388 1HE LYS 55 HE2 LYS 55 0.681 -3.768 14.687 389 2HE LYS 55 HE1 LYS 55 1.679 -2.824 13.581 390 1HZ LYS 55 HZ3 LYS 55 0.412 -1.011 15.243 391 2HZ LYS 55 HZ2 LYS 55 0.968 -2.256 16.257 392 3HZ LYS 55 HZ1 LYS 55 2.054 -1.432 15.242 393 H CYS 56 HN CYS 56 -2.915 1.890 9.962 394 HA CYS 56 HA CYS 56 -2.638 4.272 11.419 395 1HB CYS 56 HB2 CYS 56 -4.626 3.081 9.714 396 2HB CYS 56 HB1 CYS 56 -5.425 3.836 11.093 No H/Q in entry = 396 Start of MODEL 39 Raw file had 401 H/Q atoms Start of MODEL 39 1 1H LEU 1 HT2 LEU 1 12.895 5.400 3.018 2 2H LEU 1 HT1 LEU 1 11.877 4.101 3.420 3 3H LEU 1 HT3 LEU 1 11.434 5.170 2.181 4 HA LEU 1 HA LEU 1 10.134 5.814 3.995 5 1HB LEU 1 HB2 LEU 1 11.503 6.405 6.176 6 2HB LEU 1 HB1 LEU 1 11.009 4.742 5.866 7 HG LEU 1 HG LEU 1 13.302 4.518 4.655 8 1HD1 LEU 1 HD11 LEU 1 13.593 7.094 6.197 9 2HD1 LEU 1 HD13 LEU 1 14.989 6.067 5.873 10 3HD1 LEU 1 HD12 LEU 1 14.067 6.749 4.533 11 1HD2 LEU 1 HD22 LEU 1 12.847 4.729 7.628 12 2HD2 LEU 1 HD21 LEU 1 13.008 3.279 6.639 13 3HD2 LEU 1 HD23 LEU 1 14.425 4.269 6.988 14 H ALA 2 HN ALA 2 10.411 7.486 2.220 15 HA ALA 2 HA ALA 2 11.847 9.860 3.333 16 1HB ALA 2 HB3 ALA 2 12.002 8.639 0.621 17 2HB ALA 2 HB2 ALA 2 11.957 10.400 0.700 18 3HB ALA 2 HB1 ALA 2 13.234 9.512 1.532 19 H ALA 3 HN ALA 3 9.872 9.513 0.397 20 HA ALA 3 HA ALA 3 8.216 11.774 1.260 21 1HB ALA 3 HB1 ALA 3 8.954 11.382 -1.130 22 2HB ALA 3 HB3 ALA 3 7.848 10.009 -1.175 23 3HB ALA 3 HB2 ALA 3 7.221 11.639 -0.932 24 H VAL 4 HN VAL 4 5.766 11.539 1.083 25 HA VAL 4 HA VAL 4 4.964 9.099 2.569 26 HB VAL 4 HB VAL 4 2.763 10.452 2.767 27 1HG1 VAL 4 HG12 VAL 4 4.991 10.304 4.329 28 2HG1 VAL 4 HG11 VAL 4 4.902 12.044 4.052 29 3HG1 VAL 4 HG13 VAL 4 3.537 11.195 4.779 30 1HG2 VAL 4 HG21 VAL 4 3.509 11.995 0.857 31 2HG2 VAL 4 HG23 VAL 4 2.865 12.789 2.295 32 3HG2 VAL 4 HG22 VAL 4 4.607 12.732 2.023 33 H SER 5 HN SER 5 5.191 7.832 0.502 34 HA SER 5 HA SER 5 2.688 7.214 -0.645 35 1HB SER 5 HB2 SER 5 2.454 9.067 -1.981 36 2HB SER 5 HB1 SER 5 4.184 9.400 -1.999 37 HG SER 5 HG SER 5 4.237 8.408 -3.840 38 H VAL 6 HN VAL 6 2.980 5.156 -1.353 39 HA VAL 6 HA VAL 6 5.743 4.275 -1.973 40 HB VAL 6 HB VAL 6 3.222 2.623 -1.628 41 1HG1 VAL 6 HG13 VAL 6 6.170 1.973 -1.834 42 2HG1 VAL 6 HG12 VAL 6 5.005 0.846 -1.138 43 3HG1 VAL 6 HG11 VAL 6 4.847 1.349 -2.821 44 1HG2 VAL 6 HG21 VAL 6 3.946 3.997 0.387 45 2HG2 VAL 6 HG23 VAL 6 3.921 2.253 0.643 46 3HG2 VAL 6 HG22 VAL 6 5.454 3.083 0.370 47 H ASP 7 HN ASP 7 5.922 2.653 -3.844 48 HA ASP 7 HA ASP 7 4.478 3.803 -6.172 49 1HB ASP 7 HB2 ASP 7 7.044 3.520 -6.048 50 2HB ASP 7 HB1 ASP 7 6.734 1.803 -6.304 51 H CYS 8 HN CYS 8 2.970 2.641 -7.287 52 HA CYS 8 HA CYS 8 2.892 -0.305 -7.032 53 1HB CYS 8 HB2 CYS 8 0.371 1.266 -6.505 54 2HB CYS 8 HB1 CYS 8 0.700 -0.432 -6.159 55 H SER 9 HN SER 9 3.587 1.145 -9.285 56 HA SER 9 HA SER 9 1.174 1.436 -10.965 57 1HB SER 9 HB2 SER 9 3.243 2.979 -11.036 58 2HB SER 9 HB1 SER 9 4.038 1.662 -11.895 59 HG SER 9 HG SER 9 3.020 3.136 -13.322 60 H GLU 10 HN GLU 10 2.370 -1.210 -9.884 61 HA GLU 10 HA GLU 10 2.277 -2.619 -12.516 62 1HB GLU 10 HB2 GLU 10 4.082 -4.083 -11.834 63 2HB GLU 10 HB1 GLU 10 4.627 -2.417 -11.648 64 1HG GLU 10 HG2 GLU 10 3.287 -3.448 -9.254 65 2HG GLU 10 HG1 GLU 10 4.738 -4.355 -9.678 66 H TYR 11 HN TYR 11 0.783 -2.178 -9.665 67 HA TYR 11 HA TYR 11 0.235 -4.945 -8.968 68 1HB TYR 11 HB2 TYR 11 -0.610 -2.238 -7.947 69 2HB TYR 11 HB1 TYR 11 -1.371 -3.704 -7.337 70 HD1 TYR 11 HD2 TYR 11 1.860 -1.941 -7.761 71 HD2 TYR 11 HD1 TYR 11 -0.177 -5.209 -5.860 72 HE1 TYR 11 HE2 TYR 11 3.849 -2.351 -6.344 73 HE2 TYR 11 HE1 TYR 11 1.823 -5.629 -4.443 74 HH TYR 11 HH TYR 11 4.435 -3.393 -4.261 75 HA PRO 12 HA PRO 12 -1.713 -5.433 -7.617 76 1HB PRO 12 HB2 PRO 12 -3.069 -7.803 -7.961 77 2HB PRO 12 HB1 PRO 12 -3.849 -6.290 -7.467 78 1HG PRO 12 HG2 PRO 12 -3.896 -7.644 -10.128 79 2HG PRO 12 HG1 PRO 12 -5.102 -6.576 -9.391 80 1HD PRO 12 HD2 PRO 12 -3.229 -5.818 -11.356 81 2HD PRO 12 HD1 PRO 12 -4.192 -4.729 -10.392 82 H LYS 13 HN LYS 13 -0.586 -7.406 -6.868 83 HA LYS 13 HA LYS 13 1.174 -8.530 -9.005 84 1HB LYS 13 HB2 LYS 13 1.732 -7.301 -6.478 85 2HB LYS 13 HB1 LYS 13 2.231 -8.989 -6.397 86 1HG LYS 13 HG2 LYS 13 3.249 -8.462 -8.787 87 2HG LYS 13 HG1 LYS 13 3.224 -6.804 -8.186 88 1HD LYS 13 HD2 LYS 13 5.334 -7.561 -7.493 89 2HD LYS 13 HD1 LYS 13 4.341 -7.813 -6.056 90 1HE LYS 13 HE2 LYS 13 4.298 -10.114 -6.318 91 2HE LYS 13 HE1 LYS 13 4.516 -10.025 -8.065 92 1HZ LYS 13 HZ2 LYS 13 6.772 -8.887 -6.967 93 2HZ LYS 13 HZ1 LYS 13 6.475 -10.273 -6.030 94 3HZ LYS 13 HZ3 LYS 13 6.655 -10.411 -7.711 95 HA PRO 14 HA PRO 14 -0.588 -12.451 -7.991 96 1HB PRO 14 HB2 PRO 14 1.296 -14.015 -9.238 97 2HB PRO 14 HB1 PRO 14 0.041 -13.112 -10.105 98 1HG PRO 14 HG2 PRO 14 2.950 -12.513 -9.850 99 2HG PRO 14 HG1 PRO 14 1.823 -12.075 -11.144 100 1HD PRO 14 HD2 PRO 14 2.747 -10.352 -9.128 101 2HD PRO 14 HD1 PRO 14 1.365 -10.054 -10.166 102 H ALA 15 HN ALA 15 1.787 -11.162 -6.316 103 HA ALA 15 HA ALA 15 2.016 -13.396 -4.471 104 1HB ALA 15 HB1 ALA 15 4.034 -13.066 -6.506 105 2HB ALA 15 HB3 ALA 15 4.739 -12.772 -4.916 106 3HB ALA 15 HB2 ALA 15 3.924 -14.300 -5.251 107 H CYS 16 HN CYS 16 1.539 -12.162 -2.695 108 HA CYS 16 HA CYS 16 2.860 -9.518 -2.393 109 1HB CYS 16 HB2 CYS 16 0.634 -10.828 -0.796 110 2HB CYS 16 HB1 CYS 16 1.266 -9.208 -0.511 111 H THR 17 HN THR 17 4.542 -9.259 -1.000 112 HA THR 17 HA THR 17 5.886 -11.424 0.215 113 HB THR 17 HB THR 17 7.073 -9.684 1.552 114 HG1 THR 17 HG1 THR 17 5.502 -8.237 2.002 115 1HG2 THR 17 HG21 THR 17 7.704 -10.141 -0.804 116 2HG2 THR 17 HG23 THR 17 6.575 -8.894 -1.332 117 3HG2 THR 17 HG22 THR 17 7.982 -8.456 -0.363 118 H LEU 18 HN LEU 18 6.309 -11.270 2.793 119 HA LEU 18 HA LEU 18 3.590 -11.399 4.028 120 1HB LEU 18 HB2 LEU 18 4.605 -12.990 5.647 121 2HB LEU 18 HB1 LEU 18 4.727 -13.570 3.986 122 HG LEU 18 HG LEU 18 7.022 -11.971 4.457 123 1HD1 LEU 18 HD12 LEU 18 6.315 -12.476 6.907 124 2HD1 LEU 18 HD11 LEU 18 6.828 -14.127 6.557 125 3HD1 LEU 18 HD13 LEU 18 7.985 -12.801 6.441 126 1HD2 LEU 18 HD22 LEU 18 6.293 -14.726 3.743 127 2HD2 LEU 18 HD21 LEU 18 7.571 -13.700 3.092 128 3HD2 LEU 18 HD23 LEU 18 7.843 -14.613 4.576 129 H GLU 19 HN GLU 19 6.649 -9.808 4.125 130 HA GLU 19 HA GLU 19 7.008 -9.071 6.780 131 1HB GLU 19 HB2 GLU 19 7.213 -7.374 4.277 132 2HB GLU 19 HB1 GLU 19 7.720 -6.796 5.865 133 1HG GLU 19 HG2 GLU 19 9.672 -7.906 5.679 134 2HG GLU 19 HG1 GLU 19 8.804 -9.420 5.440 135 H TYR 20 HN TYR 20 5.728 -8.058 8.272 136 HA TYR 20 HA TYR 20 3.109 -7.079 7.367 137 1HB TYR 20 HB2 TYR 20 3.419 -8.517 9.422 138 2HB TYR 20 HB1 TYR 20 4.183 -7.127 10.194 139 HD1 TYR 20 HD2 TYR 20 1.282 -7.272 7.830 140 HD2 TYR 20 HD1 TYR 20 2.646 -6.355 11.800 141 HE1 TYR 20 HE2 TYR 20 -0.952 -6.340 8.381 142 HE2 TYR 20 HE1 TYR 20 0.415 -5.424 12.351 143 HH TYR 20 HH TYR 20 -1.523 -4.462 11.151 144 H ARG 21 HN ARG 21 4.053 -5.212 6.206 145 HA ARG 21 HA ARG 21 4.706 -2.952 8.060 146 1HB ARG 21 HB2 ARG 21 5.155 -2.922 5.069 147 2HB ARG 21 HB1 ARG 21 5.928 -1.926 6.304 148 1HG ARG 21 HG2 ARG 21 6.410 -4.705 6.881 149 2HG ARG 21 HG1 ARG 21 6.879 -4.363 5.216 150 1HD ARG 21 HD2 ARG 21 8.642 -3.093 5.861 151 2HD ARG 21 HD1 ARG 21 7.692 -2.260 7.092 152 HE ARG 21 HE ARG 21 8.046 -4.569 8.363 153 1HH1 ARG 21 HH11 ARG 21 10.006 -6.083 7.695 154 2HH1 ARG 21 HH12 ARG 21 11.521 -5.263 7.871 155 1HH2 ARG 21 HH21 ARG 21 10.096 -2.102 7.992 156 2HH2 ARG 21 HH22 ARG 21 11.572 -3.008 8.039 157 HA PRO 22 HA PRO 22 0.405 -2.489 6.620 158 1HB PRO 22 HB2 PRO 22 -0.383 -1.099 8.872 159 2HB PRO 22 HB1 PRO 22 -0.408 -2.867 8.720 160 1HG PRO 22 HG2 PRO 22 1.570 -1.121 10.145 161 2HG PRO 22 HG1 PRO 22 1.024 -2.759 10.547 162 1HD PRO 22 HD2 PRO 22 3.455 -2.198 9.324 163 2HD PRO 22 HD1 PRO 22 2.609 -3.756 9.192 164 H LEU 23 HN LEU 23 0.017 -0.932 5.158 165 HA LEU 23 HA LEU 23 1.119 1.793 5.676 166 1HB LEU 23 HB2 LEU 23 0.100 0.634 3.070 167 2HB LEU 23 HB1 LEU 23 1.044 2.111 3.286 168 HG LEU 23 HG LEU 23 2.330 -0.196 4.517 169 1HD1 LEU 23 HD12 LEU 23 1.734 -0.250 1.552 170 2HD1 LEU 23 HD11 LEU 23 2.992 -1.218 2.320 171 3HD1 LEU 23 HD13 LEU 23 1.301 -1.470 2.748 172 1HD2 LEU 23 HD23 LEU 23 3.137 1.777 2.362 173 2HD2 LEU 23 HD22 LEU 23 3.445 1.940 4.090 174 3HD2 LEU 23 HD21 LEU 23 4.234 0.659 3.171 175 H CYS 24 HN CYS 24 -0.343 3.291 6.290 176 HA CYS 24 HA CYS 24 -3.203 2.686 6.201 177 1HB CYS 24 HB2 CYS 24 -2.654 3.919 8.117 178 2HB CYS 24 HB1 CYS 24 -1.508 4.923 7.272 179 H GLY 25 HN GLY 25 -4.626 3.378 4.665 180 1HA GLY 25 HA2 GLY 25 -3.762 4.544 2.184 181 2HA GLY 25 HA1 GLY 25 -5.361 4.381 2.712 182 H SER 26 HN SER 26 -5.150 6.770 1.532 183 HA SER 26 HA SER 26 -4.346 8.721 3.624 184 1HB SER 26 HB2 SER 26 -3.673 9.342 1.415 185 2HB SER 26 HB1 SER 26 -5.281 9.047 0.768 186 HG SER 26 HG SER 26 -5.030 11.243 1.115 187 H ASP 27 HN ASP 27 -6.934 6.858 3.260 188 HA ASP 27 HA ASP 27 -8.857 9.015 4.037 189 1HB ASP 27 HB2 ASP 27 -10.589 7.200 3.400 190 2HB ASP 27 HB1 ASP 27 -9.733 8.001 2.081 191 H ASN 28 HN ASN 28 -7.462 5.919 4.806 192 HA ASN 28 HA ASN 28 -7.208 5.600 7.346 193 1HB ASN 28 HB2 ASN 28 -9.275 5.244 8.592 194 2HB ASN 28 HB1 ASN 28 -9.282 6.866 7.918 195 1HD2 ASN 28 HD22 ASN 28 -12.482 4.818 7.180 196 2HD2 ASN 28 HD21 ASN 28 -11.554 4.888 8.600 197 H LYS 29 HN LYS 29 -7.113 4.097 4.845 198 HA LYS 29 HA LYS 29 -8.436 1.558 5.696 199 1HB LYS 29 HB2 LYS 29 -8.604 2.812 3.276 200 2HB LYS 29 HB1 LYS 29 -7.257 1.710 2.994 201 1HG LYS 29 HG2 LYS 29 -8.561 -0.195 3.406 202 2HG LYS 29 HG1 LYS 29 -9.767 0.714 4.318 203 1HD LYS 29 HD2 LYS 29 -10.594 1.768 2.307 204 2HD LYS 29 HD1 LYS 29 -9.280 1.083 1.351 205 1HE LYS 29 HE2 LYS 29 -11.310 -0.234 1.007 206 2HE LYS 29 HE1 LYS 29 -10.123 -1.199 1.883 207 1HZ LYS 29 HZ2 LYS 29 -11.235 -0.517 3.960 208 2HZ LYS 29 HZ1 LYS 29 -12.436 0.254 3.040 209 3HZ LYS 29 HZ3 LYS 29 -12.240 -1.427 2.937 210 H THR 30 HN THR 30 -6.873 0.674 7.045 211 HA THR 30 HA THR 30 -4.034 0.751 6.427 212 HB THR 30 HB THR 30 -5.701 -0.787 8.432 213 HG1 THR 30 HG1 THR 30 -5.174 0.813 9.670 214 1HG2 THR 30 HG21 THR 30 -2.799 -1.055 7.714 215 2HG2 THR 30 HG23 THR 30 -3.289 -1.236 9.398 216 3HG2 THR 30 HG22 THR 30 -3.955 -2.307 8.166 217 H TYR 31 HN TYR 31 -2.838 -0.763 5.319 218 HA TYR 31 HA TYR 31 -4.258 -3.237 4.416 219 1HB TYR 31 HB2 TYR 31 -2.387 -1.386 2.962 220 2HB TYR 31 HB1 TYR 31 -2.515 -3.074 2.478 221 HD1 TYR 31 HD1 TYR 31 -4.444 0.073 2.949 222 HD2 TYR 31 HD2 TYR 31 -4.459 -3.910 1.349 223 HE1 TYR 31 HE1 TYR 31 -6.554 0.560 1.744 224 HE2 TYR 31 HE2 TYR 31 -6.568 -3.423 0.149 225 HH TYR 31 HH TYR 31 -7.971 -1.777 -0.500 226 H GLY 32 HN GLY 32 -3.079 -5.171 4.597 227 1HA GLY 32 HA2 GLY 32 -1.339 -5.462 6.718 228 2HA GLY 32 HA1 GLY 32 -1.373 -6.597 5.385 229 H ASN 33 HN ASN 33 -0.280 -5.099 3.293 230 HA ASN 33 HA ASN 33 2.175 -3.853 4.338 231 1HB ASN 33 HB2 ASN 33 3.666 -5.405 3.075 232 2HB ASN 33 HB1 ASN 33 2.810 -6.179 4.384 233 1HD2 ASN 33 HD22 ASN 33 2.379 -8.442 1.523 234 2HD2 ASN 33 HD21 ASN 33 3.623 -7.964 2.573 235 H LYS 34 HN LYS 34 3.700 -3.939 2.042 236 HA LYS 34 HA LYS 34 2.595 -1.814 0.532 237 1HB LYS 34 HB2 LYS 34 4.556 -2.453 -1.011 238 2HB LYS 34 HB1 LYS 34 4.946 -1.942 0.621 239 1HG LYS 34 HG2 LYS 34 5.714 -4.004 1.198 240 2HG LYS 34 HG1 LYS 34 4.417 -4.833 0.333 241 1HD LYS 34 HD2 LYS 34 6.724 -3.480 -1.087 242 2HD LYS 34 HD1 LYS 34 6.765 -5.176 -0.606 243 1HE LYS 34 HE2 LYS 34 4.268 -4.655 -1.919 244 2HE LYS 34 HE1 LYS 34 5.577 -4.056 -2.936 245 1HZ LYS 34 HZ3 LYS 34 6.173 -6.594 -1.761 246 2HZ LYS 34 HZ2 LYS 34 4.773 -6.648 -2.721 247 3HZ LYS 34 HZ1 LYS 34 6.243 -6.114 -3.386 248 H CYS 35 HN CYS 35 2.522 -5.316 -0.011 249 HA CYS 35 HA CYS 35 1.692 -5.017 -2.762 250 1HB CYS 35 HB2 CYS 35 2.833 -7.068 -1.890 251 2HB CYS 35 HB1 CYS 35 1.382 -7.423 -0.953 252 H ASN 36 HN ASN 36 0.037 -5.593 0.321 253 HA ASN 36 HA ASN 36 -2.583 -5.815 -0.912 254 1HB ASN 36 HB2 ASN 36 -1.519 -5.596 1.877 255 2HB ASN 36 HB1 ASN 36 -3.221 -5.238 1.606 256 1HD2 ASN 36 HD22 ASN 36 -1.891 -9.077 1.319 257 2HD2 ASN 36 HD21 ASN 36 -0.803 -7.796 1.544 258 H PHE 37 HN PHE 37 -0.567 -3.221 0.254 259 HA PHE 37 HA PHE 37 -2.715 -1.218 0.245 260 1HB PHE 37 HB2 PHE 37 -0.613 -1.181 1.667 261 2HB PHE 37 HB1 PHE 37 0.260 -0.657 0.324 262 HD1 PHE 37 HD1 PHE 37 -2.691 0.335 2.364 263 HD2 PHE 37 HD2 PHE 37 0.257 1.389 -0.537 264 HE1 PHE 37 HE1 PHE 37 -3.457 2.691 2.472 265 HE2 PHE 37 HE2 PHE 37 -0.471 3.740 -0.461 266 HZ PHE 37 HZ PHE 37 -2.318 4.414 1.056 267 H CYS 38 HN CYS 38 -0.190 -2.368 -1.731 268 HA CYS 38 HA CYS 38 -0.368 -0.182 -3.664 269 1HB CYS 38 HB2 CYS 38 1.070 -2.820 -3.591 270 2HB CYS 38 HB1 CYS 38 0.847 -2.015 -5.136 271 H ASN 39 HN ASN 39 -1.837 -3.333 -3.209 272 HA ASN 39 HA ASN 39 -3.017 -3.576 -5.821 273 1HB ASN 39 HB2 ASN 39 -3.746 -4.660 -3.088 274 2HB ASN 39 HB1 ASN 39 -4.754 -4.976 -4.499 275 1HD2 ASN 39 HD22 ASN 39 -2.096 -7.661 -4.091 276 2HD2 ASN 39 HD21 ASN 39 -3.210 -6.995 -2.998 277 H ALA 40 HN ALA 40 -4.245 -2.310 -2.723 278 HA ALA 40 HA ALA 40 -6.744 -1.358 -3.686 279 1HB ALA 40 HB2 ALA 40 -5.752 -1.522 -1.254 280 2HB ALA 40 HB1 ALA 40 -5.210 0.123 -1.573 281 3HB ALA 40 HB3 ALA 40 -6.929 -0.264 -1.631 282 H VAL 41 HN VAL 41 -3.496 -0.089 -3.956 283 HA VAL 41 HA VAL 41 -4.289 2.616 -4.682 284 HB VAL 41 HB VAL 41 -1.709 1.068 -5.015 285 1HG1 VAL 41 HG12 VAL 41 -2.489 3.857 -5.842 286 2HG1 VAL 41 HG11 VAL 41 -0.825 3.500 -5.380 287 3HG1 VAL 41 HG13 VAL 41 -1.564 2.653 -6.739 288 1HG2 VAL 41 HG21 VAL 41 -2.880 2.192 -2.772 289 2HG2 VAL 41 HG23 VAL 41 -1.160 1.856 -2.961 290 3HG2 VAL 41 HG22 VAL 41 -1.790 3.464 -3.321 291 H VAL 42 HN VAL 42 -3.356 -0.299 -6.494 292 HA VAL 42 HA VAL 42 -3.608 1.066 -9.046 293 HB VAL 42 HB VAL 42 -1.946 -0.659 -8.851 294 1HG1 VAL 42 HG13 VAL 42 -4.193 -2.164 -7.610 295 2HG1 VAL 42 HG12 VAL 42 -3.037 -3.093 -8.563 296 3HG1 VAL 42 HG11 VAL 42 -2.483 -2.144 -7.186 297 1HG2 VAL 42 HG22 VAL 42 -3.942 -0.623 -10.785 298 2HG2 VAL 42 HG21 VAL 42 -2.374 -1.418 -10.915 299 3HG2 VAL 42 HG23 VAL 42 -3.779 -2.326 -10.358 300 H GLU 43 HN GLU 43 -5.791 -0.496 -6.894 301 HA GLU 43 HA GLU 43 -7.684 -1.191 -9.035 302 1HB GLU 43 HB2 GLU 43 -9.093 -1.815 -7.011 303 2HB GLU 43 HB1 GLU 43 -7.669 -2.781 -7.222 304 1HG GLU 43 HG2 GLU 43 -6.980 -2.178 -5.211 305 2HG GLU 43 HG1 GLU 43 -7.041 -0.475 -5.668 306 H SER 44 HN SER 44 -6.890 1.348 -6.854 307 HA SER 44 HA SER 44 -9.554 2.639 -7.216 308 1HB SER 44 HB2 SER 44 -8.676 4.245 -5.484 309 2HB SER 44 HB1 SER 44 -8.780 2.580 -4.921 310 HG SER 44 HG SER 44 -6.745 3.790 -4.529 311 H ASN 45 HN ASN 45 -6.452 2.617 -8.539 312 HA ASN 45 HA ASN 45 -5.665 3.879 -10.361 313 1HB ASN 45 HB2 ASN 45 -7.020 5.362 -11.439 314 2HB ASN 45 HB1 ASN 45 -8.252 4.660 -10.402 315 1HD2 ASN 45 HD22 ASN 45 -8.271 8.445 -10.155 316 2HD2 ASN 45 HD21 ASN 45 -8.331 7.378 -11.475 317 H GLY 46 HN GLY 46 -5.648 4.506 -7.171 318 1HA GLY 46 HA2 GLY 46 -3.662 5.483 -6.164 319 2HA GLY 46 HA1 GLY 46 -3.558 6.603 -7.510 320 H THR 47 HN THR 47 -6.744 6.184 -6.441 321 HA THR 47 HA THR 47 -6.790 8.899 -5.313 322 HB THR 47 HB THR 47 -9.215 8.448 -4.984 323 HG1 THR 47 HG1 THR 47 -10.019 6.457 -5.572 324 1HG2 THR 47 HG23 THR 47 -7.775 8.557 -7.427 325 2HG2 THR 47 HG22 THR 47 -9.102 7.418 -7.656 326 3HG2 THR 47 HG21 THR 47 -9.437 9.067 -7.126 327 H LEU 48 HN LEU 48 -6.185 5.784 -4.171 328 HA LEU 48 HA LEU 48 -7.221 6.111 -1.473 329 1HB LEU 48 HB2 LEU 48 -7.101 3.866 -2.054 330 2HB LEU 48 HB1 LEU 48 -5.624 4.086 -2.986 331 HG LEU 48 HG LEU 48 -4.331 4.326 -0.906 332 1HD1 LEU 48 HD12 LEU 48 -7.010 4.626 0.186 333 2HD1 LEU 48 HD11 LEU 48 -6.071 3.425 1.072 334 3HD1 LEU 48 HD13 LEU 48 -5.458 5.068 0.893 335 1HD2 LEU 48 HD22 LEU 48 -4.703 2.067 -1.852 336 2HD2 LEU 48 HD21 LEU 48 -4.590 2.015 -0.093 337 3HD2 LEU 48 HD23 LEU 48 -6.166 1.910 -0.879 338 H THR 49 HN THR 49 -3.915 5.609 -2.597 339 HA THR 49 HA THR 49 -1.875 6.437 -1.840 340 HB THR 49 HB THR 49 -1.773 8.764 -1.532 341 HG1 THR 49 HG1 THR 49 -3.325 9.913 -0.547 342 1HG2 THR 49 HG21 THR 49 -4.270 8.119 -3.107 343 2HG2 THR 49 HG23 THR 49 -3.512 9.712 -3.097 344 3HG2 THR 49 HG22 THR 49 -2.634 8.322 -3.734 345 H LEU 50 HN LEU 50 -0.850 7.312 0.363 346 HA LEU 50 HA LEU 50 -2.440 6.110 2.562 347 1HB LEU 50 HB2 LEU 50 -0.797 4.575 2.628 348 2HB LEU 50 HB1 LEU 50 0.147 5.466 1.448 349 HG LEU 50 HG LEU 50 0.150 6.528 4.232 350 1HD1 LEU 50 HD12 LEU 50 0.263 4.078 4.478 351 2HD1 LEU 50 HD11 LEU 50 1.631 4.053 3.365 352 3HD1 LEU 50 HD13 LEU 50 1.777 4.867 4.923 353 1HD2 LEU 50 HD22 LEU 50 1.642 6.780 1.796 354 2HD2 LEU 50 HD21 LEU 50 1.895 7.642 3.314 355 3HD2 LEU 50 HD23 LEU 50 2.713 6.106 3.025 356 H SER 51 HN SER 51 -1.976 6.947 4.703 357 HA SER 51 HA SER 51 -1.536 9.819 4.679 358 1HB SER 51 HB2 SER 51 -2.692 9.739 6.655 359 2HB SER 51 HB1 SER 51 -3.545 8.518 5.848 360 HG SER 51 HG SER 51 -2.494 8.356 8.131 361 H HIS 52 HN HIS 52 -0.612 6.987 6.605 362 HA HIS 52 HA HIS 52 2.114 8.103 6.984 363 1HB HIS 52 HB2 HIS 52 2.034 7.707 9.364 364 2HB HIS 52 HB1 HIS 52 0.588 8.638 8.965 365 HD1 HIS 52 HD1 HIS 52 1.591 5.623 10.680 366 HD2 HIS 52 HD2 HIS 52 -1.730 6.713 8.419 367 HE1 HIS 52 HE1 HIS 52 -0.220 3.916 11.155 368 H PHE 53 HN PHE 53 3.687 6.377 7.480 369 HA PHE 53 HA PHE 53 2.904 3.817 6.306 370 1HB PHE 53 HB2 PHE 53 5.480 4.789 7.564 371 2HB PHE 53 HB1 PHE 53 5.260 3.167 6.902 372 HD1 PHE 53 HD2 PHE 53 5.106 6.786 6.050 373 HD2 PHE 53 HD1 PHE 53 5.355 2.766 4.561 374 HE1 PHE 53 HE2 PHE 53 5.518 7.658 3.768 375 HE2 PHE 53 HE1 PHE 53 5.767 3.636 2.276 376 HZ PHE 53 HZ PHE 53 5.849 6.085 1.878 377 H GLY 54 HN GLY 54 1.699 2.491 7.543 378 1HA GLY 54 HA2 GLY 54 2.387 0.991 9.658 379 2HA GLY 54 HA1 GLY 54 1.956 2.504 10.459 380 H LYS 55 HN LYS 55 0.355 0.724 11.267 381 HA LYS 55 HA LYS 55 -1.927 0.265 9.472 382 1HB LYS 55 HB2 LYS 55 -2.783 -0.459 12.014 383 2HB LYS 55 HB1 LYS 55 -2.097 -1.552 10.814 384 1HG LYS 55 HG2 LYS 55 0.145 -1.190 11.741 385 2HG LYS 55 HG1 LYS 55 -0.501 -0.026 12.898 386 1HD LYS 55 HD2 LYS 55 -1.675 -2.785 12.809 387 2HD LYS 55 HD1 LYS 55 -0.130 -2.537 13.621 388 1HE LYS 55 HE2 LYS 55 -1.857 -0.425 14.434 389 2HE LYS 55 HE1 LYS 55 -2.761 -1.932 14.588 390 1HZ LYS 55 HZ3 LYS 55 -0.211 -2.453 15.515 391 2HZ LYS 55 HZ2 LYS 55 -0.646 -0.957 16.190 392 3HZ LYS 55 HZ1 LYS 55 -1.631 -2.319 16.434 393 H CYS 56 HN CYS 56 -2.974 2.184 9.067 394 HA CYS 56 HA CYS 56 -3.322 4.438 10.608 395 1HB CYS 56 HB2 CYS 56 -4.594 3.344 8.345 396 2HB CYS 56 HB1 CYS 56 -5.893 3.718 9.477 No H/Q in entry = 396 Start of MODEL 40 Raw file had 401 H/Q atoms Start of MODEL 40 1 1H LEU 1 HT3 LEU 1 4.622 14.191 4.208 2 2H LEU 1 HT2 LEU 1 4.496 15.379 5.416 3 3H LEU 1 HT1 LEU 1 3.880 15.676 3.860 4 HA LEU 1 HA LEU 1 5.801 16.548 3.247 5 1HB LEU 1 HB2 LEU 1 6.194 16.000 6.106 6 2HB LEU 1 HB1 LEU 1 7.703 16.080 5.196 7 HG LEU 1 HG LEU 1 6.908 18.249 4.200 8 1HD1 LEU 1 HD12 LEU 1 4.491 17.436 5.509 9 2HD1 LEU 1 HD11 LEU 1 5.027 18.957 6.221 10 3HD1 LEU 1 HD13 LEU 1 4.758 18.844 4.482 11 1HD2 LEU 1 HD23 LEU 1 7.885 17.704 6.836 12 2HD2 LEU 1 HD22 LEU 1 8.177 19.129 5.839 13 3HD2 LEU 1 HD21 LEU 1 6.792 19.085 6.930 14 H ALA 2 HN ALA 2 7.874 15.957 2.304 15 HA ALA 2 HA ALA 2 9.328 14.450 1.247 16 1HB ALA 2 HB1 ALA 2 9.961 13.899 3.580 17 2HB ALA 2 HB3 ALA 2 8.660 12.711 3.644 18 3HB ALA 2 HB2 ALA 2 10.018 12.474 2.542 19 H ALA 3 HN ALA 3 9.317 11.916 0.563 20 HA ALA 3 HA ALA 3 7.075 11.557 -1.129 21 1HB ALA 3 HB2 ALA 3 9.485 10.161 -0.564 22 2HB ALA 3 HB1 ALA 3 8.170 8.992 -0.426 23 3HB ALA 3 HB3 ALA 3 8.385 9.908 -1.919 24 H VAL 4 HN VAL 4 5.009 11.058 -0.602 25 HA VAL 4 HA VAL 4 4.551 9.503 1.915 26 HB VAL 4 HB VAL 4 3.690 11.836 2.006 27 1HG1 VAL 4 HG13 VAL 4 3.144 11.527 -0.632 28 2HG1 VAL 4 HG12 VAL 4 1.547 11.216 0.048 29 3HG1 VAL 4 HG11 VAL 4 2.364 12.744 0.377 30 1HG2 VAL 4 HG21 VAL 4 2.477 9.639 2.915 31 2HG2 VAL 4 HG23 VAL 4 1.711 11.222 3.046 32 3HG2 VAL 4 HG22 VAL 4 1.247 10.123 1.747 33 H SER 5 HN SER 5 4.968 7.732 0.175 34 HA SER 5 HA SER 5 2.377 6.603 -0.522 35 1HB SER 5 HB2 SER 5 3.350 8.277 -2.444 36 2HB SER 5 HB1 SER 5 4.103 6.758 -2.925 37 HG SER 5 HG SER 5 1.975 7.114 -3.810 38 H VAL 6 HN VAL 6 2.682 4.376 -1.461 39 HA VAL 6 HA VAL 6 5.218 3.233 -0.423 40 HB VAL 6 HB VAL 6 2.585 1.916 -1.095 41 1HG1 VAL 6 HG13 VAL 6 5.247 0.850 -0.600 42 2HG1 VAL 6 HG12 VAL 6 4.092 0.272 0.601 43 3HG1 VAL 6 HG11 VAL 6 3.786 0.004 -1.115 44 1HG2 VAL 6 HG22 VAL 6 3.893 2.661 1.538 45 2HG2 VAL 6 HG21 VAL 6 2.400 3.328 0.878 46 3HG2 VAL 6 HG23 VAL 6 2.459 1.647 1.401 47 H ASP 7 HN ASP 7 4.387 4.435 -3.156 48 HA ASP 7 HA ASP 7 4.910 4.070 -5.418 49 1HB ASP 7 HB2 ASP 7 7.177 3.962 -4.388 50 2HB ASP 7 HB1 ASP 7 6.981 2.219 -4.202 51 H CYS 8 HN CYS 8 3.440 2.945 -6.612 52 HA CYS 8 HA CYS 8 3.533 -0.022 -6.439 53 1HB CYS 8 HB2 CYS 8 0.920 1.486 -6.668 54 2HB CYS 8 HB1 CYS 8 1.154 -0.230 -6.343 55 H SER 9 HN SER 9 4.849 1.270 -8.417 56 HA SER 9 HA SER 9 3.079 1.621 -10.741 57 1HB SER 9 HB2 SER 9 5.745 2.416 -10.026 58 2HB SER 9 HB1 SER 9 5.800 1.535 -11.549 59 HG SER 9 HG SER 9 4.696 3.082 -12.484 60 H GLU 10 HN GLU 10 3.859 -1.040 -9.226 61 HA GLU 10 HA GLU 10 4.337 -2.594 -11.742 62 1HB GLU 10 HB2 GLU 10 5.615 -4.208 -10.475 63 2HB GLU 10 HB1 GLU 10 6.273 -2.612 -10.112 64 1HG GLU 10 HG2 GLU 10 4.098 -3.218 -8.304 65 2HG GLU 10 HG1 GLU 10 5.300 -4.509 -8.261 66 H TYR 11 HN TYR 11 2.179 -1.883 -9.308 67 HA TYR 11 HA TYR 11 0.995 -4.528 -9.013 68 1HB TYR 11 HB2 TYR 11 0.329 -1.739 -8.048 69 2HB TYR 11 HB1 TYR 11 -0.680 -3.126 -7.662 70 HD1 TYR 11 HD1 TYR 11 0.313 -5.083 -6.410 71 HD2 TYR 11 HD2 TYR 11 2.440 -1.408 -7.009 72 HE1 TYR 11 HE1 TYR 11 1.924 -5.725 -4.631 73 HE2 TYR 11 HE2 TYR 11 4.040 -2.033 -5.220 74 HH TYR 11 HH TYR 11 4.851 -4.319 -4.211 75 HA PRO 12 HA PRO 12 -1.204 -4.689 -8.236 76 1HB PRO 12 HB2 PRO 12 -3.169 -6.449 -9.021 77 2HB PRO 12 HB1 PRO 12 -3.490 -4.786 -8.505 78 1HG PRO 12 HG2 PRO 12 -3.623 -5.942 -11.224 79 2HG PRO 12 HG1 PRO 12 -4.343 -4.444 -10.613 80 1HD PRO 12 HD2 PRO 12 -1.948 -4.736 -12.160 81 2HD PRO 12 HD1 PRO 12 -2.634 -3.230 -11.579 82 H LYS 13 HN LYS 13 -0.651 -6.799 -7.452 83 HA LYS 13 HA LYS 13 0.706 -8.534 -9.476 84 1HB LYS 13 HB2 LYS 13 1.570 -7.421 -6.894 85 2HB LYS 13 HB1 LYS 13 1.859 -9.151 -7.054 86 1HG LYS 13 HG2 LYS 13 2.949 -8.705 -9.271 87 2HG LYS 13 HG1 LYS 13 2.772 -6.978 -8.956 88 1HD LYS 13 HD2 LYS 13 4.824 -7.163 -7.998 89 2HD LYS 13 HD1 LYS 13 3.934 -7.829 -6.629 90 1HE LYS 13 HE2 LYS 13 5.584 -9.457 -7.040 91 2HE LYS 13 HE1 LYS 13 4.166 -10.104 -7.866 92 1HZ LYS 13 HZ1 LYS 13 5.577 -8.353 -9.577 93 2HZ LYS 13 HZ3 LYS 13 6.639 -9.527 -8.968 94 3HZ LYS 13 HZ2 LYS 13 5.230 -10.003 -9.789 95 HA PRO 14 HA PRO 14 -2.066 -11.652 -7.992 96 1HB PRO 14 HB2 PRO 14 -0.857 -13.785 -9.232 97 2HB PRO 14 HB1 PRO 14 -1.873 -12.605 -10.079 98 1HG PRO 14 HG2 PRO 14 1.091 -12.899 -10.115 99 2HG PRO 14 HG1 PRO 14 0.020 -12.209 -11.343 100 1HD PRO 14 HD2 PRO 14 1.619 -10.754 -9.545 101 2HD PRO 14 HD1 PRO 14 0.317 -10.095 -10.508 102 H ALA 15 HN ALA 15 0.733 -11.023 -6.639 103 HA ALA 15 HA ALA 15 0.528 -13.210 -4.694 104 1HB ALA 15 HB3 ALA 15 2.773 -12.980 -6.653 105 2HB ALA 15 HB2 ALA 15 3.181 -13.413 -4.992 106 3HB ALA 15 HB1 ALA 15 2.069 -14.420 -5.919 107 H CYS 16 HN CYS 16 1.150 -12.473 -2.670 108 HA CYS 16 HA CYS 16 2.584 -9.848 -2.592 109 1HB CYS 16 HB2 CYS 16 0.300 -10.786 -0.826 110 2HB CYS 16 HB1 CYS 16 1.238 -9.320 -0.553 111 H THR 17 HN THR 17 4.242 -9.691 -1.097 112 HA THR 17 HA THR 17 5.468 -12.053 -0.105 113 HB THR 17 HB THR 17 6.921 -10.577 1.167 114 HG1 THR 17 HG1 THR 17 5.468 -9.221 2.115 115 1HG2 THR 17 HG23 THR 17 6.076 -9.804 -1.580 116 2HG2 THR 17 HG22 THR 17 7.119 -8.672 -0.718 117 3HG2 THR 17 HG21 THR 17 7.654 -10.330 -0.992 118 H LEU 18 HN LEU 18 6.001 -11.681 2.593 119 HA LEU 18 HA LEU 18 3.277 -11.802 3.817 120 1HB LEU 18 HB2 LEU 18 4.061 -13.621 5.266 121 2HB LEU 18 HB1 LEU 18 4.253 -14.067 3.571 122 HG LEU 18 HG LEU 18 6.646 -12.804 4.137 123 1HD1 LEU 18 HD11 LEU 18 5.543 -14.139 6.584 124 2HD1 LEU 18 HD13 LEU 18 7.268 -14.279 6.249 125 3HD1 LEU 18 HD12 LEU 18 6.536 -12.687 6.456 126 1HD2 LEU 18 HD23 LEU 18 5.692 -15.349 3.363 127 2HD2 LEU 18 HD22 LEU 18 7.350 -14.757 3.253 128 3HD2 LEU 18 HD21 LEU 18 6.822 -15.640 4.686 129 H GLU 19 HN GLU 19 6.425 -10.452 3.934 130 HA GLU 19 HA GLU 19 6.862 -9.964 6.660 131 1HB GLU 19 HB2 GLU 19 7.726 -7.647 5.777 132 2HB GLU 19 HB1 GLU 19 8.543 -9.121 5.255 133 1HG GLU 19 HG2 GLU 19 6.233 -8.351 3.588 134 2HG GLU 19 HG1 GLU 19 7.579 -7.211 3.547 135 H TYR 20 HN TYR 20 6.236 -8.072 7.998 136 HA TYR 20 HA TYR 20 3.451 -7.265 7.349 137 1HB TYR 20 HB2 TYR 20 4.016 -8.318 9.586 138 2HB TYR 20 HB1 TYR 20 4.917 -6.847 9.964 139 HD1 TYR 20 HD2 TYR 20 1.713 -7.306 8.089 140 HD2 TYR 20 HD1 TYR 20 3.641 -5.690 11.570 141 HE1 TYR 20 HE2 TYR 20 -0.398 -6.176 8.729 142 HE2 TYR 20 HE1 TYR 20 1.528 -4.557 12.211 143 HH TYR 20 HH TYR 20 -1.144 -4.305 10.072 144 H ARG 21 HN ARG 21 3.225 -5.358 6.376 145 HA ARG 21 HA ARG 21 4.804 -3.033 7.347 146 1HB ARG 21 HB2 ARG 21 4.465 -3.840 4.437 147 2HB ARG 21 HB1 ARG 21 5.102 -2.284 4.970 148 1HG ARG 21 HG2 ARG 21 6.607 -4.089 6.430 149 2HG ARG 21 HG1 ARG 21 6.421 -4.902 4.875 150 1HD ARG 21 HD2 ARG 21 7.748 -3.404 3.806 151 2HD ARG 21 HD1 ARG 21 7.015 -2.032 4.637 152 HE ARG 21 HE ARG 21 8.902 -3.716 6.188 153 1HH1 ARG 21 HH21 ARG 21 7.906 -0.924 6.922 154 2HH1 ARG 21 HH22 ARG 21 9.298 0.037 6.545 155 1HH2 ARG 21 HH11 ARG 21 10.818 -2.436 4.646 156 2HH2 ARG 21 HH12 ARG 21 10.948 -0.822 5.261 157 HA PRO 22 HA PRO 22 0.275 -2.380 7.090 158 1HB PRO 22 HB2 PRO 22 0.182 -0.871 9.400 159 2HB PRO 22 HB1 PRO 22 0.009 -2.641 9.344 160 1HG PRO 22 HG2 PRO 22 2.385 -1.000 10.150 161 2HG PRO 22 HG1 PRO 22 1.867 -2.591 10.737 162 1HD PRO 22 HD2 PRO 22 3.931 -2.194 8.907 163 2HD PRO 22 HD1 PRO 22 3.025 -3.714 9.084 164 H LEU 23 HN LEU 23 0.215 -0.939 5.322 165 HA LEU 23 HA LEU 23 1.288 1.795 5.824 166 1HB LEU 23 HB2 LEU 23 0.172 0.750 3.223 167 2HB LEU 23 HB1 LEU 23 1.330 2.057 3.472 168 HG LEU 23 HG LEU 23 2.113 -0.647 4.454 169 1HD1 LEU 23 HD12 LEU 23 1.555 0.065 1.633 170 2HD1 LEU 23 HD11 LEU 23 3.049 -0.811 1.958 171 3HD1 LEU 23 HD13 LEU 23 1.499 -1.508 2.430 172 1HD2 LEU 23 HD22 LEU 23 3.327 1.882 3.835 173 2HD2 LEU 23 HD21 LEU 23 4.048 0.473 4.614 174 3HD2 LEU 23 HD23 LEU 23 4.071 0.617 2.856 175 H CYS 24 HN CYS 24 -0.200 3.331 6.424 176 HA CYS 24 HA CYS 24 -3.045 2.658 6.343 177 1HB CYS 24 HB2 CYS 24 -2.517 3.989 8.216 178 2HB CYS 24 HB1 CYS 24 -1.466 5.030 7.299 179 H GLY 25 HN GLY 25 -4.506 3.325 4.801 180 1HA GLY 25 HA2 GLY 25 -3.401 4.503 2.391 181 2HA GLY 25 HA1 GLY 25 -5.044 4.050 2.610 182 H SER 26 HN SER 26 -5.460 6.246 1.539 183 HA SER 26 HA SER 26 -4.982 8.518 3.394 184 1HB SER 26 HB2 SER 26 -4.835 8.647 0.827 185 2HB SER 26 HB1 SER 26 -6.594 8.602 0.836 186 HG SER 26 HG SER 26 -4.961 10.660 1.312 187 H ASP 27 HN ASP 27 -7.427 6.201 2.718 188 HA ASP 27 HA ASP 27 -9.594 7.883 3.823 189 1HB ASP 27 HB2 ASP 27 -11.059 6.047 3.281 190 2HB ASP 27 HB1 ASP 27 -9.963 6.253 1.915 191 H ASN 28 HN ASN 28 -7.151 6.870 5.360 192 HA ASN 28 HA ASN 28 -6.759 6.241 7.581 193 1HB ASN 28 HB2 ASN 28 -8.797 7.587 8.078 194 2HB ASN 28 HB1 ASN 28 -9.784 6.153 7.795 195 1HD2 ASN 28 HD22 ASN 28 -9.250 6.134 11.426 196 2HD2 ASN 28 HD21 ASN 28 -10.165 6.994 10.283 197 H LYS 29 HN LYS 29 -6.996 4.275 5.412 198 HA LYS 29 HA LYS 29 -8.108 1.923 6.862 199 1HB LYS 29 HB2 LYS 29 -8.535 2.490 4.325 200 2HB LYS 29 HB1 LYS 29 -6.932 1.790 4.098 201 1HG LYS 29 HG2 LYS 29 -7.630 -0.325 4.617 202 2HG LYS 29 HG1 LYS 29 -8.783 0.243 5.826 203 1HD LYS 29 HD2 LYS 29 -10.071 1.198 3.744 204 2HD LYS 29 HD1 LYS 29 -9.126 0.004 2.852 205 1HE LYS 29 HE2 LYS 29 -9.920 -1.659 4.693 206 2HE LYS 29 HE1 LYS 29 -11.157 -0.450 5.029 207 1HZ LYS 29 HZ2 LYS 29 -10.989 -0.818 2.256 208 2HZ LYS 29 HZ1 LYS 29 -11.116 -2.348 2.985 209 3HZ LYS 29 HZ3 LYS 29 -12.293 -1.165 3.289 210 H THR 30 HN THR 30 -6.593 -0.137 6.364 211 HA THR 30 HA THR 30 -3.724 0.615 6.579 212 HB THR 30 HB THR 30 -5.310 -0.874 8.690 213 HG1 THR 30 HG1 THR 30 -4.756 0.782 9.887 214 1HG2 THR 30 HG23 THR 30 -2.570 -1.329 7.786 215 2HG2 THR 30 HG22 THR 30 -2.644 -0.875 9.488 216 3HG2 THR 30 HG21 THR 30 -3.550 -2.272 8.908 217 H TYR 31 HN TYR 31 -2.690 -0.714 5.156 218 HA TYR 31 HA TYR 31 -3.934 -3.334 4.477 219 1HB TYR 31 HB2 TYR 31 -2.000 -1.498 3.085 220 2HB TYR 31 HB1 TYR 31 -2.141 -3.186 2.594 221 HD1 TYR 31 HD1 TYR 31 -4.090 -0.066 3.165 222 HD2 TYR 31 HD2 TYR 31 -4.007 -3.923 1.279 223 HE1 TYR 31 HE1 TYR 31 -6.168 0.490 1.934 224 HE2 TYR 31 HE2 TYR 31 -6.083 -3.367 0.048 225 HH TYR 31 HH TYR 31 -7.439 -1.630 -0.569 226 H GLY 32 HN GLY 32 -2.932 -5.233 5.029 227 1HA GLY 32 HA2 GLY 32 -1.174 -5.447 7.113 228 2HA GLY 32 HA1 GLY 32 -1.241 -6.670 5.856 229 H ASN 33 HN ASN 33 -0.067 -5.633 3.702 230 HA ASN 33 HA ASN 33 2.462 -4.376 4.647 231 1HB ASN 33 HB2 ASN 33 3.816 -5.896 3.319 232 2HB ASN 33 HB1 ASN 33 2.850 -6.800 4.457 233 1HD2 ASN 33 HD22 ASN 33 2.383 -8.648 1.357 234 2HD2 ASN 33 HD21 ASN 33 3.536 -8.452 2.587 235 H LYS 34 HN LYS 34 3.762 -4.449 2.192 236 HA LYS 34 HA LYS 34 2.508 -2.213 0.899 237 1HB LYS 34 HB2 LYS 34 4.450 -2.733 -0.778 238 2HB LYS 34 HB1 LYS 34 4.818 -2.080 0.803 239 1HG LYS 34 HG2 LYS 34 5.768 -4.031 1.525 240 2HG LYS 34 HG1 LYS 34 4.651 -5.043 0.610 241 1HD LYS 34 HD2 LYS 34 6.678 -3.367 -0.849 242 2HD LYS 34 HD1 LYS 34 7.168 -4.902 -0.132 243 1HE LYS 34 HE2 LYS 34 4.684 -5.280 -1.522 244 2HE LYS 34 HE1 LYS 34 5.827 -4.490 -2.604 245 1HZ LYS 34 HZ2 LYS 34 7.254 -6.426 -1.245 246 2HZ LYS 34 HZ1 LYS 34 5.797 -7.170 -1.702 247 3HZ LYS 34 HZ3 LYS 34 6.784 -6.452 -2.878 248 H CYS 35 HN CYS 35 3.229 -5.520 -0.406 249 HA CYS 35 HA CYS 35 1.989 -5.157 -2.863 250 1HB CYS 35 HB2 CYS 35 3.124 -7.254 -2.237 251 2HB CYS 35 HB1 CYS 35 1.810 -7.628 -1.120 252 H ASN 36 HN ASN 36 0.516 -5.320 0.279 253 HA ASN 36 HA ASN 36 -2.182 -5.786 -0.772 254 1HB ASN 36 HB2 ASN 36 -0.907 -5.542 1.880 255 2HB ASN 36 HB1 ASN 36 -2.552 -4.919 1.789 256 1HD2 ASN 36 HD22 ASN 36 -1.910 -8.911 1.662 257 2HD2 ASN 36 HD21 ASN 36 -0.641 -7.802 1.851 258 H PHE 37 HN PHE 37 -0.523 -3.057 0.847 259 HA PHE 37 HA PHE 37 -2.611 -1.160 0.616 260 1HB PHE 37 HB2 PHE 37 -0.513 -0.814 1.856 261 2HB PHE 37 HB1 PHE 37 0.363 -0.604 0.460 262 HD1 PHE 37 HD1 PHE 37 -2.941 0.662 1.612 263 HD2 PHE 37 HD2 PHE 37 0.867 1.459 -0.132 264 HE1 PHE 37 HE1 PHE 37 -3.623 3.014 1.264 265 HE2 PHE 37 HE2 PHE 37 0.218 3.825 -0.499 266 HZ PHE 37 HZ PHE 37 -2.033 4.616 0.212 267 H CYS 38 HN CYS 38 -0.117 -2.077 -1.514 268 HA CYS 38 HA CYS 38 -0.601 -0.101 -3.549 269 1HB CYS 38 HB2 CYS 38 0.867 -2.733 -3.488 270 2HB CYS 38 HB1 CYS 38 0.619 -1.884 -5.011 271 H ASN 39 HN ASN 39 -1.660 -3.498 -3.130 272 HA ASN 39 HA ASN 39 -3.072 -3.790 -5.563 273 1HB ASN 39 HB2 ASN 39 -3.558 -4.870 -2.778 274 2HB ASN 39 HB1 ASN 39 -4.661 -5.236 -4.098 275 1HD2 ASN 39 HD22 ASN 39 -0.959 -6.398 -5.166 276 2HD2 ASN 39 HD21 ASN 39 -1.296 -4.769 -4.870 277 H ALA 40 HN ALA 40 -3.705 -1.745 -2.845 278 HA ALA 40 HA ALA 40 -6.520 -1.303 -3.561 279 1HB ALA 40 HB3 ALA 40 -5.312 -1.077 -1.198 280 2HB ALA 40 HB2 ALA 40 -4.993 0.559 -1.773 281 3HB ALA 40 HB1 ALA 40 -6.653 -0.017 -1.628 282 H VAL 41 HN VAL 41 -3.401 0.370 -3.827 283 HA VAL 41 HA VAL 41 -4.354 2.784 -5.022 284 HB VAL 41 HB VAL 41 -1.730 1.348 -5.540 285 1HG1 VAL 41 HG12 VAL 41 -2.753 3.547 -6.814 286 2HG1 VAL 41 HG11 VAL 41 -1.857 4.292 -5.491 287 3HG1 VAL 41 HG13 VAL 41 -1.032 3.217 -6.619 288 1HG2 VAL 41 HG23 VAL 41 -2.522 1.936 -3.085 289 2HG2 VAL 41 HG22 VAL 41 -0.870 2.285 -3.593 290 3HG2 VAL 41 HG21 VAL 41 -2.072 3.575 -3.558 291 H VAL 42 HN VAL 42 -3.662 -0.391 -6.291 292 HA VAL 42 HA VAL 42 -3.990 0.434 -9.084 293 HB VAL 42 HB VAL 42 -3.594 -1.951 -9.560 294 1HG1 VAL 42 HG11 VAL 42 -1.820 -0.166 -8.480 295 2HG1 VAL 42 HG13 VAL 42 -1.629 -1.552 -7.407 296 3HG1 VAL 42 HG12 VAL 42 -1.376 -1.737 -9.143 297 1HG2 VAL 42 HG21 VAL 42 -4.006 -2.168 -6.594 298 2HG2 VAL 42 HG23 VAL 42 -4.712 -3.147 -7.876 299 3HG2 VAL 42 HG22 VAL 42 -3.015 -3.350 -7.439 300 H GLU 43 HN GLU 43 -5.907 -0.971 -6.518 301 HA GLU 43 HA GLU 43 -8.091 -1.651 -8.402 302 1HB GLU 43 HB2 GLU 43 -7.313 -2.875 -6.106 303 2HB GLU 43 HB1 GLU 43 -8.559 -1.810 -5.480 304 1HG GLU 43 HG2 GLU 43 -9.384 -3.086 -7.964 305 2HG GLU 43 HG1 GLU 43 -8.982 -4.269 -6.717 306 H SER 44 HN SER 44 -7.032 1.156 -7.386 307 HA SER 44 HA SER 44 -9.790 2.251 -7.024 308 1HB SER 44 HB2 SER 44 -8.812 3.905 -5.402 309 2HB SER 44 HB1 SER 44 -8.806 2.246 -4.811 310 HG SER 44 HG SER 44 -6.646 3.637 -6.031 311 H ASN 45 HN ASN 45 -7.297 2.135 -9.039 312 HA ASN 45 HA ASN 45 -6.593 3.512 -10.792 313 1HB ASN 45 HB2 ASN 45 -9.092 4.870 -9.859 314 2HB ASN 45 HB1 ASN 45 -8.015 5.756 -10.932 315 1HD2 ASN 45 HD22 ASN 45 -9.538 2.222 -12.389 316 2HD2 ASN 45 HD21 ASN 45 -9.115 2.327 -10.748 317 H GLY 46 HN GLY 46 -5.942 3.953 -7.744 318 1HA GLY 46 HA2 GLY 46 -4.137 5.168 -6.806 319 2HA GLY 46 HA1 GLY 46 -4.072 6.156 -8.258 320 H THR 47 HN THR 47 -7.233 5.923 -7.069 321 HA THR 47 HA THR 47 -7.197 8.728 -6.233 322 HB THR 47 HB THR 47 -9.585 8.505 -6.035 323 HG1 THR 47 HG1 THR 47 -10.559 6.586 -5.777 324 1HG2 THR 47 HG23 THR 47 -8.551 6.756 -8.282 325 2HG2 THR 47 HG22 THR 47 -10.177 7.437 -8.204 326 3HG2 THR 47 HG21 THR 47 -8.778 8.503 -8.339 327 H LEU 48 HN LEU 48 -6.346 5.906 -4.732 328 HA LEU 48 HA LEU 48 -7.517 6.366 -2.114 329 1HB LEU 48 HB2 LEU 48 -7.087 4.103 -2.518 330 2HB LEU 48 HB1 LEU 48 -5.565 4.439 -3.334 331 HG LEU 48 HG LEU 48 -4.592 5.111 -1.120 332 1HD1 LEU 48 HD13 LEU 48 -7.261 4.102 -0.129 333 2HD1 LEU 48 HD12 LEU 48 -5.863 4.404 0.903 334 3HD1 LEU 48 HD11 LEU 48 -6.624 5.738 0.037 335 1HD2 LEU 48 HD22 LEU 48 -5.584 2.398 -1.803 336 2HD2 LEU 48 HD21 LEU 48 -3.933 2.958 -1.534 337 3HD2 LEU 48 HD23 LEU 48 -4.987 2.623 -0.159 338 H THR 49 HN THR 49 -4.113 5.980 -2.838 339 HA THR 49 HA THR 49 -2.232 7.229 -2.248 340 HB THR 49 HB THR 49 -2.416 9.509 -2.072 341 HG1 THR 49 HG1 THR 49 -4.631 10.276 -1.168 342 1HG2 THR 49 HG22 THR 49 -3.960 8.489 -3.960 343 2HG2 THR 49 HG21 THR 49 -5.240 9.237 -3.004 344 3HG2 THR 49 HG23 THR 49 -3.935 10.227 -3.660 345 H LEU 50 HN LEU 50 -1.156 7.565 -0.103 346 HA LEU 50 HA LEU 50 -2.924 6.418 1.979 347 1HB LEU 50 HB2 LEU 50 -1.338 4.878 2.253 348 2HB LEU 50 HB1 LEU 50 -0.409 5.626 0.966 349 HG LEU 50 HG LEU 50 -0.228 6.807 3.714 350 1HD1 LEU 50 HD11 LEU 50 0.010 4.128 3.418 351 2HD1 LEU 50 HD13 LEU 50 1.654 4.648 3.046 352 3HD1 LEU 50 HD12 LEU 50 0.922 5.074 4.595 353 1HD2 LEU 50 HD23 LEU 50 0.904 7.574 1.453 354 2HD2 LEU 50 HD22 LEU 50 1.857 7.550 2.938 355 3HD2 LEU 50 HD21 LEU 50 2.000 6.230 1.779 356 H SER 51 HN SER 51 -2.401 7.026 4.246 357 HA SER 51 HA SER 51 -2.155 9.905 4.421 358 1HB SER 51 HB2 SER 51 -3.263 9.653 6.347 359 2HB SER 51 HB1 SER 51 -3.949 8.280 5.653 360 HG SER 51 HG SER 51 -2.809 8.417 7.882 361 H HIS 52 HN HIS 52 -0.878 7.165 6.315 362 HA HIS 52 HA HIS 52 1.785 8.461 6.399 363 1HB HIS 52 HB2 HIS 52 1.905 8.323 8.797 364 2HB HIS 52 HB1 HIS 52 0.361 9.097 8.432 365 HD1 HIS 52 HD1 HIS 52 1.724 6.391 10.375 366 HD2 HIS 52 HD2 HIS 52 -1.813 6.930 8.249 367 HE1 HIS 52 HE1 HIS 52 0.106 4.609 11.168 368 H PHE 53 HN PHE 53 3.493 6.916 6.854 369 HA PHE 53 HA PHE 53 2.885 4.201 6.006 370 1HB PHE 53 HB2 PHE 53 5.394 5.458 7.154 371 2HB PHE 53 HB1 PHE 53 5.294 3.791 6.588 372 HD1 PHE 53 HD2 PHE 53 5.248 7.331 5.594 373 HD2 PHE 53 HD1 PHE 53 5.036 3.268 4.215 374 HE1 PHE 53 HE2 PHE 53 5.611 8.103 3.270 375 HE2 PHE 53 HE1 PHE 53 5.404 4.041 1.886 376 HZ PHE 53 HZ PHE 53 5.691 6.460 1.415 377 H GLY 54 HN GLY 54 1.888 2.810 7.386 378 1HA GLY 54 HA2 GLY 54 2.695 1.589 9.582 379 2HA GLY 54 HA1 GLY 54 2.239 3.129 10.290 380 H LYS 55 HN LYS 55 0.798 1.259 11.288 381 HA LYS 55 HA LYS 55 -1.593 0.674 9.686 382 1HB LYS 55 HB2 LYS 55 -2.217 0.027 12.330 383 2HB LYS 55 HB1 LYS 55 -1.643 -1.087 11.095 384 1HG LYS 55 HG2 LYS 55 0.690 -0.626 11.771 385 2HG LYS 55 HG1 LYS 55 0.104 0.477 13.016 386 1HD LYS 55 HD2 LYS 55 -1.205 -2.137 13.127 387 2HD LYS 55 HD1 LYS 55 0.542 -2.241 13.352 388 1HE LYS 55 HE2 LYS 55 -0.081 -0.057 14.891 389 2HE LYS 55 HE1 LYS 55 -1.509 -1.066 15.111 390 1HZ LYS 55 HZ3 LYS 55 0.798 -2.672 15.225 391 2HZ LYS 55 HZ2 LYS 55 0.988 -1.366 16.295 392 3HZ LYS 55 HZ1 LYS 55 -0.358 -2.393 16.434 393 H CYS 56 HN CYS 56 -2.815 2.474 9.313 394 HA CYS 56 HA CYS 56 -3.070 4.803 10.771 395 1HB CYS 56 HB2 CYS 56 -4.572 3.492 8.731 396 2HB CYS 56 HB1 CYS 56 -5.715 4.074 9.942 No H/Q in entry = 396 Start of MODEL 41 Raw file had 401 H/Q atoms Start of MODEL 41 1 1H LEU 1 HT3 LEU 1 13.307 15.189 1.251 2 2H LEU 1 HT2 LEU 1 13.895 14.741 2.781 3 3H LEU 1 HT1 LEU 1 13.027 13.623 1.842 4 HA LEU 1 HA LEU 1 11.336 14.249 3.180 5 1HB LEU 1 HB2 LEU 1 11.240 16.612 4.114 6 2HB LEU 1 HB1 LEU 1 12.622 15.655 4.644 7 HG LEU 1 HG LEU 1 13.273 16.978 2.173 8 1HD1 LEU 1 HD13 LEU 1 11.506 18.483 3.808 9 2HD1 LEU 1 HD12 LEU 1 13.115 19.168 4.031 10 3HD1 LEU 1 HD11 LEU 1 12.424 19.049 2.413 11 1HD2 LEU 1 HD23 LEU 1 14.328 16.508 4.853 12 2HD2 LEU 1 HD22 LEU 1 15.195 16.696 3.329 13 3HD2 LEU 1 HD21 LEU 1 14.733 18.120 4.262 14 H ALA 2 HN ALA 2 9.486 14.417 2.018 15 HA ALA 2 HA ALA 2 8.654 16.781 0.668 16 1HB ALA 2 HB1 ALA 2 9.899 14.640 -1.074 17 2HB ALA 2 HB3 ALA 2 8.788 15.860 -1.699 18 3HB ALA 2 HB2 ALA 2 10.330 16.348 -0.995 19 H ALA 3 HN ALA 3 8.359 13.444 -0.550 20 HA ALA 3 HA ALA 3 5.531 13.473 0.422 21 1HB ALA 3 HB2 ALA 3 6.542 13.262 -2.285 22 2HB ALA 3 HB1 ALA 3 5.634 11.815 -1.847 23 3HB ALA 3 HB3 ALA 3 4.873 13.401 -1.730 24 H VAL 4 HN VAL 4 4.618 11.206 0.536 25 HA VAL 4 HA VAL 4 6.735 9.187 1.127 26 HB VAL 4 HB VAL 4 5.051 8.510 3.037 27 1HG1 VAL 4 HG11 VAL 4 7.182 10.590 2.940 28 2HG1 VAL 4 HG13 VAL 4 6.219 10.502 4.415 29 3HG1 VAL 4 HG12 VAL 4 7.118 9.089 3.864 30 1HG2 VAL 4 HG23 VAL 4 4.433 11.440 2.549 31 2HG2 VAL 4 HG22 VAL 4 3.294 10.095 2.482 32 3HG2 VAL 4 HG21 VAL 4 4.004 10.572 4.024 33 H SER 5 HN SER 5 6.247 7.973 -0.743 34 HA SER 5 HA SER 5 3.480 6.829 -0.820 35 1HB SER 5 HB2 SER 5 5.344 7.356 -3.154 36 2HB SER 5 HB1 SER 5 3.744 6.626 -3.263 37 HG SER 5 HG SER 5 4.502 9.263 -2.756 38 H VAL 6 HN VAL 6 3.454 4.621 -1.904 39 HA VAL 6 HA VAL 6 5.877 3.088 -1.078 40 HB VAL 6 HB VAL 6 3.000 2.210 -1.343 41 1HG1 VAL 6 HG13 VAL 6 5.544 0.740 -1.080 42 2HG1 VAL 6 HG12 VAL 6 4.304 0.260 0.079 43 3HG1 VAL 6 HG11 VAL 6 3.974 0.174 -1.651 44 1HG2 VAL 6 HG23 VAL 6 3.773 3.706 0.635 45 2HG2 VAL 6 HG22 VAL 6 2.897 2.223 1.017 46 3HG2 VAL 6 HG21 VAL 6 4.651 2.277 1.179 47 H ASP 7 HN ASP 7 4.951 4.414 -3.680 48 HA ASP 7 HA ASP 7 5.253 3.986 -5.972 49 1HB ASP 7 HB2 ASP 7 7.394 3.022 -5.277 50 2HB ASP 7 HB1 ASP 7 6.602 1.496 -4.882 51 H CYS 8 HN CYS 8 4.025 2.994 -7.599 52 HA CYS 8 HA CYS 8 2.595 0.486 -7.012 53 1HB CYS 8 HB2 CYS 8 1.274 3.156 -7.098 54 2HB CYS 8 HB1 CYS 8 0.426 1.781 -7.804 55 H SER 9 HN SER 9 4.493 1.875 -9.047 56 HA SER 9 HA SER 9 2.919 1.763 -11.525 57 1HB SER 9 HB2 SER 9 4.801 3.392 -11.189 58 2HB SER 9 HB1 SER 9 5.919 2.031 -11.176 59 HG SER 9 HG SER 9 5.843 2.088 -13.263 60 H GLU 10 HN GLU 10 3.667 -0.634 -9.643 61 HA GLU 10 HA GLU 10 4.265 -2.471 -11.901 62 1HB GLU 10 HB2 GLU 10 5.632 -2.764 -9.220 63 2HB GLU 10 HB1 GLU 10 6.002 -3.605 -10.726 64 1HG GLU 10 HG2 GLU 10 7.621 -2.008 -10.921 65 2HG GLU 10 HG1 GLU 10 6.290 -1.018 -11.523 66 H TYR 11 HN TYR 11 1.899 -1.743 -10.193 67 HA TYR 11 HA TYR 11 1.375 -4.426 -9.025 68 1HB TYR 11 HB2 TYR 11 0.618 -1.638 -8.197 69 2HB TYR 11 HB1 TYR 11 -0.432 -2.974 -7.740 70 HD1 TYR 11 HD1 TYR 11 0.520 -4.902 -6.394 71 HD2 TYR 11 HD2 TYR 11 2.744 -1.317 -7.183 72 HE1 TYR 11 HE1 TYR 11 2.128 -5.498 -4.590 73 HE2 TYR 11 HE2 TYR 11 4.345 -1.907 -5.384 74 HH TYR 11 HH TYR 11 3.776 -4.636 -3.244 75 HA PRO 12 HA PRO 12 -0.575 -4.755 -7.933 76 1HB PRO 12 HB2 PRO 12 -2.560 -6.660 -8.115 77 2HB PRO 12 HB1 PRO 12 -2.868 -4.962 -7.739 78 1HG PRO 12 HG2 PRO 12 -3.534 -6.438 -10.192 79 2HG PRO 12 HG1 PRO 12 -4.070 -4.824 -9.696 80 1HD PRO 12 HD2 PRO 12 -1.938 -5.542 -11.521 81 2HD PRO 12 HD1 PRO 12 -2.614 -3.964 -11.301 82 H LYS 13 HN LYS 13 -0.383 -7.125 -7.069 83 HA LYS 13 HA LYS 13 0.829 -8.929 -9.104 84 1HB LYS 13 HB2 LYS 13 2.111 -8.468 -6.410 85 2HB LYS 13 HB1 LYS 13 2.812 -9.223 -7.841 86 1HG LYS 13 HG2 LYS 13 2.671 -7.027 -9.023 87 2HG LYS 13 HG1 LYS 13 2.094 -6.296 -7.524 88 1HD LYS 13 HD2 LYS 13 4.747 -7.731 -7.856 89 2HD LYS 13 HD1 LYS 13 4.538 -5.980 -7.814 90 1HE LYS 13 HE2 LYS 13 4.668 -6.060 -5.570 91 2HE LYS 13 HE1 LYS 13 3.173 -6.997 -5.553 92 1HZ LYS 13 HZ3 LYS 13 4.493 -9.010 -5.860 93 2HZ LYS 13 HZ2 LYS 13 5.922 -8.092 -5.819 94 3HZ LYS 13 HZ1 LYS 13 4.933 -8.194 -4.441 95 HA PRO 14 HA PRO 14 -1.739 -11.687 -6.720 96 1HB PRO 14 HB2 PRO 14 -1.206 -13.926 -8.218 97 2HB PRO 14 HB1 PRO 14 -2.329 -12.652 -8.722 98 1HG PRO 14 HG2 PRO 14 0.416 -13.235 -9.717 99 2HG PRO 14 HG1 PRO 14 -0.930 -12.439 -10.545 100 1HD PRO 14 HD2 PRO 14 1.304 -11.157 -9.406 101 2HD PRO 14 HD1 PRO 14 -0.175 -10.367 -9.927 102 H ALA 15 HN ALA 15 1.381 -11.328 -6.326 103 HA ALA 15 HA ALA 15 1.638 -13.719 -4.574 104 1HB ALA 15 HB1 ALA 15 3.080 -13.361 -6.993 105 2HB ALA 15 HB3 ALA 15 4.214 -13.072 -5.675 106 3HB ALA 15 HB2 ALA 15 3.334 -14.598 -5.761 107 H CYS 16 HN CYS 16 1.233 -12.214 -2.841 108 HA CYS 16 HA CYS 16 3.239 -10.057 -2.469 109 1HB CYS 16 HB2 CYS 16 0.935 -10.655 -0.607 110 2HB CYS 16 HB1 CYS 16 1.760 -9.126 -0.883 111 H THR 17 HN THR 17 4.893 -10.263 -1.045 112 HA THR 17 HA THR 17 5.600 -12.728 0.140 113 HB THR 17 HB THR 17 6.825 -10.910 1.785 114 HG1 THR 17 HG1 THR 17 7.260 -9.118 0.438 115 1HG2 THR 17 HG21 THR 17 7.510 -12.586 -0.308 116 2HG2 THR 17 HG23 THR 17 8.053 -11.004 -0.871 117 3HG2 THR 17 HG22 THR 17 8.643 -11.645 0.663 118 H LEU 18 HN LEU 18 6.095 -12.265 2.860 119 HA LEU 18 HA LEU 18 3.318 -11.899 3.901 120 1HB LEU 18 HB2 LEU 18 3.804 -13.688 5.546 121 2HB LEU 18 HB1 LEU 18 3.916 -14.281 3.888 122 HG LEU 18 HG LEU 18 6.455 -13.608 4.141 123 1HD1 LEU 18 HD13 LEU 18 5.407 -13.746 6.960 124 2HD1 LEU 18 HD12 LEU 18 7.068 -14.221 6.605 125 3HD1 LEU 18 HD11 LEU 18 6.525 -12.581 6.250 126 1HD2 LEU 18 HD22 LEU 18 5.153 -16.040 5.404 127 2HD2 LEU 18 HD21 LEU 18 5.741 -15.890 3.748 128 3HD2 LEU 18 HD23 LEU 18 6.883 -15.910 5.091 129 H GLU 19 HN GLU 19 6.322 -10.556 3.966 130 HA GLU 19 HA GLU 19 6.898 -10.153 6.712 131 1HB GLU 19 HB2 GLU 19 7.191 -7.674 5.162 132 2HB GLU 19 HB1 GLU 19 8.410 -8.601 6.024 133 1HG GLU 19 HG2 GLU 19 7.339 -9.242 3.255 134 2HG GLU 19 HG1 GLU 19 8.902 -8.520 3.615 135 H TYR 20 HN TYR 20 6.522 -7.621 7.583 136 HA TYR 20 HA TYR 20 3.627 -7.076 7.124 137 1HB TYR 20 HB2 TYR 20 4.043 -8.398 9.260 138 2HB TYR 20 HB1 TYR 20 4.864 -6.961 9.876 139 HD1 TYR 20 HD2 TYR 20 1.832 -7.353 7.710 140 HD2 TYR 20 HD1 TYR 20 3.436 -5.923 11.430 141 HE1 TYR 20 HE2 TYR 20 -0.359 -6.330 8.259 142 HE2 TYR 20 HE1 TYR 20 1.244 -4.899 11.980 143 HH TYR 20 HH TYR 20 -0.788 -4.033 10.559 144 H ARG 21 HN ARG 21 3.726 -5.153 6.138 145 HA ARG 21 HA ARG 21 4.980 -2.899 7.623 146 1HB ARG 21 HB2 ARG 21 5.214 -2.127 4.966 147 2HB ARG 21 HB1 ARG 21 6.542 -2.685 5.978 148 1HG ARG 21 HG2 ARG 21 4.931 -4.839 4.730 149 2HG ARG 21 HG1 ARG 21 5.852 -3.843 3.609 150 1HD ARG 21 HD2 ARG 21 7.725 -4.220 5.526 151 2HD ARG 21 HD1 ARG 21 6.820 -5.726 5.685 152 HE ARG 21 HE ARG 21 8.609 -5.098 3.540 153 1HH1 ARG 21 HH21 ARG 21 5.624 -6.622 4.359 154 2HH1 ARG 21 HH22 ARG 21 5.581 -7.600 2.931 155 1HH2 ARG 21 HH11 ARG 21 8.515 -6.285 1.625 156 2HH2 ARG 21 HH12 ARG 21 7.217 -7.405 1.377 157 HA PRO 22 HA PRO 22 0.530 -2.421 6.638 158 1HB PRO 22 HB2 PRO 22 0.001 -1.006 8.954 159 2HB PRO 22 HB1 PRO 22 -0.073 -2.778 8.809 160 1HG PRO 22 HG2 PRO 22 2.082 -1.066 10.010 161 2HG PRO 22 HG1 PRO 22 1.539 -2.686 10.486 162 1HD PRO 22 HD2 PRO 22 3.845 -2.212 9.026 163 2HD PRO 22 HD1 PRO 22 2.938 -3.740 8.972 164 H LEU 23 HN LEU 23 0.128 -0.876 5.141 165 HA LEU 23 HA LEU 23 1.194 1.869 5.664 166 1HB LEU 23 HB2 LEU 23 0.147 0.820 3.029 167 2HB LEU 23 HB1 LEU 23 1.188 2.218 3.311 168 HG LEU 23 HG LEU 23 2.269 -0.327 4.339 169 1HD1 LEU 23 HD11 LEU 23 1.764 0.131 1.398 170 2HD1 LEU 23 HD13 LEU 23 3.012 -0.963 1.994 171 3HD1 LEU 23 HD12 LEU 23 1.317 -1.272 2.367 172 1HD2 LEU 23 HD23 LEU 23 3.182 2.149 2.939 173 2HD2 LEU 23 HD22 LEU 23 3.826 1.379 4.389 174 3HD2 LEU 23 HD21 LEU 23 4.186 0.706 2.799 175 H CYS 24 HN CYS 24 -0.314 3.350 6.255 176 HA CYS 24 HA CYS 24 -3.154 2.625 6.155 177 1HB CYS 24 HB2 CYS 24 -2.707 3.807 8.112 178 2HB CYS 24 HB1 CYS 24 -1.535 4.840 7.335 179 H GLY 25 HN GLY 25 -4.725 3.698 4.940 180 1HA GLY 25 HA2 GLY 25 -3.827 4.903 2.410 181 2HA GLY 25 HA1 GLY 25 -5.405 4.482 2.835 182 H SER 26 HN SER 26 -5.171 6.912 1.720 183 HA SER 26 HA SER 26 -4.810 8.928 3.840 184 1HB SER 26 HB2 SER 26 -5.816 10.411 1.893 185 2HB SER 26 HB1 SER 26 -4.174 9.794 1.763 186 HG SER 26 HG SER 26 -6.437 9.167 0.331 187 H ASP 27 HN ASP 27 -7.107 6.721 3.461 188 HA ASP 27 HA ASP 27 -9.371 8.578 4.044 189 1HB ASP 27 HB2 ASP 27 -10.857 6.822 3.306 190 2HB ASP 27 HB1 ASP 27 -9.611 7.015 2.073 191 H ASN 28 HN ASN 28 -7.126 6.755 5.593 192 HA ASN 28 HA ASN 28 -7.051 6.297 7.921 193 1HB ASN 28 HB2 ASN 28 -9.223 7.719 8.037 194 2HB ASN 28 HB1 ASN 28 -10.055 6.166 8.007 195 1HD2 ASN 28 HD22 ASN 28 -8.331 7.416 11.427 196 2HD2 ASN 28 HD21 ASN 28 -8.440 8.405 10.050 197 H LYS 29 HN LYS 29 -6.949 4.376 5.810 198 HA LYS 29 HA LYS 29 -8.251 2.040 7.162 199 1HB LYS 29 HB2 LYS 29 -8.529 2.863 4.491 200 2HB LYS 29 HB1 LYS 29 -7.411 1.500 4.430 201 1HG LYS 29 HG2 LYS 29 -9.311 0.635 6.239 202 2HG LYS 29 HG1 LYS 29 -10.276 1.537 5.070 203 1HD LYS 29 HD2 LYS 29 -9.512 0.197 3.251 204 2HD LYS 29 HD1 LYS 29 -8.222 -0.514 4.223 205 1HE LYS 29 HE2 LYS 29 -9.631 -2.197 4.736 206 2HE LYS 29 HE1 LYS 29 -10.601 -1.033 5.637 207 1HZ LYS 29 HZ2 LYS 29 -11.063 -0.823 2.839 208 2HZ LYS 29 HZ1 LYS 29 -11.361 -2.404 3.385 209 3HZ LYS 29 HZ3 LYS 29 -12.172 -1.097 4.096 210 H THR 30 HN THR 30 -6.909 -0.059 6.673 211 HA THR 30 HA THR 30 -3.994 0.616 6.654 212 HB THR 30 HB THR 30 -5.527 -1.065 8.644 213 HG1 THR 30 HG1 THR 30 -4.675 0.334 10.044 214 1HG2 THR 30 HG23 THR 30 -3.608 -2.403 7.784 215 2HG2 THR 30 HG22 THR 30 -2.524 -1.077 8.205 216 3HG2 THR 30 HG21 THR 30 -3.398 -1.937 9.472 217 H TYR 31 HN TYR 31 -2.732 -0.818 5.514 218 HA TYR 31 HA TYR 31 -4.093 -3.240 4.404 219 1HB TYR 31 HB2 TYR 31 -2.180 -1.288 3.111 220 2HB TYR 31 HB1 TYR 31 -2.456 -2.901 2.448 221 HD1 TYR 31 HD1 TYR 31 -4.304 0.137 3.633 222 HD2 TYR 31 HD2 TYR 31 -4.309 -3.286 1.041 223 HE1 TYR 31 HE1 TYR 31 -6.417 0.922 2.598 224 HE2 TYR 31 HE2 TYR 31 -6.415 -2.496 0.001 225 HH TYR 31 HH TYR 31 -8.314 -0.017 1.358 226 H GLY 32 HN GLY 32 -3.022 -5.150 4.747 227 1HA GLY 32 HA2 GLY 32 -1.210 -5.504 6.751 228 2HA GLY 32 HA1 GLY 32 -1.255 -6.599 5.379 229 H ASN 33 HN ASN 33 -0.169 -5.261 3.318 230 HA ASN 33 HA ASN 33 2.240 -3.876 4.302 231 1HB ASN 33 HB2 ASN 33 3.750 -5.370 2.987 232 2HB ASN 33 HB1 ASN 33 2.971 -6.167 4.327 233 1HD2 ASN 33 HD22 ASN 33 2.509 -8.534 1.599 234 2HD2 ASN 33 HD21 ASN 33 3.723 -8.014 2.661 235 H LYS 34 HN LYS 34 3.662 -3.986 1.866 236 HA LYS 34 HA LYS 34 2.458 -1.851 0.446 237 1HB LYS 34 HB2 LYS 34 4.354 -2.153 -1.041 238 2HB LYS 34 HB1 LYS 34 4.896 -2.360 0.615 239 1HG LYS 34 HG2 LYS 34 4.402 -4.884 0.229 240 2HG LYS 34 HG1 LYS 34 4.420 -4.468 -1.488 241 1HD LYS 34 HD2 LYS 34 6.680 -3.407 0.115 242 2HD LYS 34 HD1 LYS 34 6.652 -5.157 -0.117 243 1HE LYS 34 HE2 LYS 34 7.817 -4.453 -2.016 244 2HE LYS 34 HE1 LYS 34 6.162 -4.532 -2.624 245 1HZ LYS 34 HZ3 LYS 34 6.039 -2.104 -1.882 246 2HZ LYS 34 HZ2 LYS 34 7.736 -2.160 -1.848 247 3HZ LYS 34 HZ1 LYS 34 6.903 -2.457 -3.298 248 H CYS 35 HN CYS 35 2.554 -5.352 -0.226 249 HA CYS 35 HA CYS 35 1.517 -5.142 -2.879 250 1HB CYS 35 HB2 CYS 35 2.600 -7.176 -1.840 251 2HB CYS 35 HB1 CYS 35 1.086 -7.440 -0.974 252 H ASN 36 HN ASN 36 -0.034 -5.210 0.275 253 HA ASN 36 HA ASN 36 -2.708 -5.502 -0.908 254 1HB ASN 36 HB2 ASN 36 -1.625 -5.195 1.885 255 2HB ASN 36 HB1 ASN 36 -3.347 -4.961 1.573 256 1HD2 ASN 36 HD22 ASN 36 -1.720 -8.713 1.223 257 2HD2 ASN 36 HD21 ASN 36 -0.706 -7.358 1.316 258 H PHE 37 HN PHE 37 -0.797 -2.942 0.645 259 HA PHE 37 HA PHE 37 -2.799 -0.920 0.609 260 1HB PHE 37 HB2 PHE 37 -0.567 -0.801 1.765 261 2HB PHE 37 HB1 PHE 37 0.171 -0.404 0.313 262 HD1 PHE 37 HD1 PHE 37 -2.890 0.692 2.131 263 HD2 PHE 37 HD2 PHE 37 0.483 1.692 -0.274 264 HE1 PHE 37 HE1 PHE 37 -3.620 3.051 2.131 265 HE2 PHE 37 HE2 PHE 37 -0.217 4.065 -0.298 266 HZ PHE 37 HZ PHE 37 -2.276 4.762 0.917 267 H CYS 38 HN CYS 38 -0.378 -1.880 -1.671 268 HA CYS 38 HA CYS 38 -1.112 0.264 -3.513 269 1HB CYS 38 HB2 CYS 38 1.201 -0.647 -3.511 270 2HB CYS 38 HB1 CYS 38 0.584 -2.183 -4.124 271 H ASN 39 HN ASN 39 -1.700 -3.257 -3.313 272 HA ASN 39 HA ASN 39 -3.055 -3.656 -5.734 273 1HB ASN 39 HB2 ASN 39 -3.402 -4.768 -2.966 274 2HB ASN 39 HB1 ASN 39 -4.640 -5.125 -4.171 275 1HD2 ASN 39 HD22 ASN 39 -1.762 -7.632 -4.295 276 2HD2 ASN 39 HD21 ASN 39 -2.643 -7.014 -2.983 277 H ALA 40 HN ALA 40 -3.961 -1.782 -2.951 278 HA ALA 40 HA ALA 40 -6.742 -1.431 -3.784 279 1HB ALA 40 HB3 ALA 40 -5.309 -1.012 -1.417 280 2HB ALA 40 HB2 ALA 40 -5.683 0.614 -1.988 281 3HB ALA 40 HB1 ALA 40 -6.984 -0.543 -1.709 282 H VAL 41 HN VAL 41 -3.757 0.512 -3.763 283 HA VAL 41 HA VAL 41 -4.793 2.861 -4.983 284 HB VAL 41 HB VAL 41 -2.037 1.642 -5.355 285 1HG1 VAL 41 HG11 VAL 41 -3.251 4.329 -5.898 286 2HG1 VAL 41 HG13 VAL 41 -1.563 4.243 -5.396 287 3HG1 VAL 41 HG12 VAL 41 -2.090 3.411 -6.858 288 1HG2 VAL 41 HG21 VAL 41 -3.042 2.078 -2.947 289 2HG2 VAL 41 HG23 VAL 41 -1.388 2.561 -3.320 290 3HG2 VAL 41 HG22 VAL 41 -2.681 3.760 -3.331 291 H VAL 42 HN VAL 42 -4.051 -0.259 -6.302 292 HA VAL 42 HA VAL 42 -4.068 0.698 -9.087 293 HB VAL 42 HB VAL 42 -3.737 -1.748 -9.592 294 1HG1 VAL 42 HG12 VAL 42 -1.947 0.072 -8.368 295 2HG1 VAL 42 HG11 VAL 42 -1.654 -1.500 -7.624 296 3HG1 VAL 42 HG13 VAL 42 -1.540 -1.319 -9.375 297 1HG2 VAL 42 HG23 VAL 42 -4.964 -2.500 -7.513 298 2HG2 VAL 42 HG22 VAL 42 -3.416 -3.295 -7.782 299 3HG2 VAL 42 HG21 VAL 42 -3.545 -2.014 -6.590 300 H GLU 43 HN GLU 43 -6.093 -1.147 -6.849 301 HA GLU 43 HA GLU 43 -8.148 -1.526 -8.943 302 1HB GLU 43 HB2 GLU 43 -7.417 -3.101 -6.816 303 2HB GLU 43 HB1 GLU 43 -8.806 -2.252 -6.164 304 1HG GLU 43 HG2 GLU 43 -10.173 -2.939 -8.075 305 2HG GLU 43 HG1 GLU 43 -8.778 -3.743 -8.797 306 H SER 44 HN SER 44 -7.296 1.100 -7.447 307 HA SER 44 HA SER 44 -10.112 1.915 -6.838 308 1HB SER 44 HB2 SER 44 -9.253 3.391 -5.079 309 2HB SER 44 HB1 SER 44 -8.753 1.733 -4.762 310 HG SER 44 HG SER 44 -7.181 3.646 -6.152 311 H ASN 45 HN ASN 45 -8.182 2.161 -9.245 312 HA ASN 45 HA ASN 45 -7.885 3.797 -10.912 313 1HB ASN 45 HB2 ASN 45 -10.167 4.673 -9.444 314 2HB ASN 45 HB1 ASN 45 -9.120 6.070 -9.659 315 1HD2 ASN 45 HD22 ASN 45 -9.744 6.334 -13.122 316 2HD2 ASN 45 HD21 ASN 45 -8.932 6.965 -11.772 317 H GLY 46 HN GLY 46 -6.292 3.500 -8.331 318 1HA GLY 46 HA2 GLY 46 -4.464 4.527 -7.315 319 2HA GLY 46 HA1 GLY 46 -4.265 5.409 -8.820 320 H THR 47 HN THR 47 -7.111 5.564 -6.750 321 HA THR 47 HA THR 47 -6.619 8.476 -6.419 322 HB THR 47 HB THR 47 -8.850 7.594 -7.264 323 HG1 THR 47 HG1 THR 47 -9.432 9.436 -6.494 324 1HG2 THR 47 HG23 THR 47 -8.651 5.726 -5.365 325 2HG2 THR 47 HG22 THR 47 -9.541 6.936 -4.438 326 3HG2 THR 47 HG21 THR 47 -10.217 6.300 -5.939 327 H LEU 48 HN LEU 48 -6.101 5.598 -4.773 328 HA LEU 48 HA LEU 48 -6.545 6.735 -2.086 329 1HB LEU 48 HB2 LEU 48 -7.172 4.485 -2.071 330 2HB LEU 48 HB1 LEU 48 -5.906 4.020 -3.199 331 HG LEU 48 HG LEU 48 -4.204 4.376 -1.437 332 1HD1 LEU 48 HD11 LEU 48 -6.500 5.580 -0.095 333 2HD1 LEU 48 HD13 LEU 48 -5.603 4.457 0.926 334 3HD1 LEU 48 HD12 LEU 48 -4.774 5.822 0.178 335 1HD2 LEU 48 HD22 LEU 48 -6.329 2.390 -1.381 336 2HD2 LEU 48 HD21 LEU 48 -4.599 2.177 -1.116 337 3HD2 LEU 48 HD23 LEU 48 -5.645 2.645 0.226 338 H THR 49 HN THR 49 -4.915 7.648 -0.948 339 HA THR 49 HA THR 49 -2.113 7.094 -1.814 340 HB THR 49 HB THR 49 -1.513 9.351 -1.536 341 HG1 THR 49 HG1 THR 49 -4.078 9.847 -0.443 342 1HG2 THR 49 HG22 THR 49 -3.647 8.664 -3.248 343 2HG2 THR 49 HG21 THR 49 -4.067 10.233 -2.560 344 3HG2 THR 49 HG23 THR 49 -2.541 10.028 -3.421 345 H LEU 50 HN LEU 50 -0.721 6.662 -0.109 346 HA LEU 50 HA LEU 50 -1.833 5.869 2.372 347 1HB LEU 50 HB2 LEU 50 0.154 4.810 1.778 348 2HB LEU 50 HB1 LEU 50 0.934 6.313 1.289 349 HG LEU 50 HG LEU 50 0.645 6.870 3.890 350 1HD1 LEU 50 HD13 LEU 50 -0.033 4.070 3.625 351 2HD1 LEU 50 HD12 LEU 50 1.406 4.269 4.627 352 3HD1 LEU 50 HD11 LEU 50 -0.093 5.092 5.060 353 1HD2 LEU 50 HD21 LEU 50 2.714 5.270 2.413 354 2HD2 LEU 50 HD23 LEU 50 2.797 6.940 2.970 355 3HD2 LEU 50 HD22 LEU 50 2.927 5.616 4.129 356 H SER 51 HN SER 51 -1.515 6.811 4.460 357 HA SER 51 HA SER 51 -1.316 9.784 4.380 358 1HB SER 51 HB2 SER 51 -3.346 8.050 5.441 359 2HB SER 51 HB1 SER 51 -2.578 8.847 6.755 360 HG SER 51 HG SER 51 -4.059 10.283 6.121 361 H HIS 52 HN HIS 52 -0.127 6.837 5.698 362 HA HIS 52 HA HIS 52 2.226 8.004 6.783 363 1HB HIS 52 HB2 HIS 52 1.836 7.979 9.157 364 2HB HIS 52 HB1 HIS 52 0.532 8.918 8.433 365 HD1 HIS 52 HD1 HIS 52 1.005 6.342 10.837 366 HD2 HIS 52 HD2 HIS 52 -1.792 6.961 7.805 367 HE1 HIS 52 HE1 HIS 52 -0.984 4.864 11.378 368 H PHE 53 HN PHE 53 3.703 6.362 7.144 369 HA PHE 53 HA PHE 53 2.942 3.666 6.490 370 1HB PHE 53 HB2 PHE 53 5.459 4.868 7.644 371 2HB PHE 53 HB1 PHE 53 5.284 3.136 7.369 372 HD1 PHE 53 HD2 PHE 53 5.190 6.456 5.711 373 HD2 PHE 53 HD1 PHE 53 5.455 2.205 5.180 374 HE1 PHE 53 HE2 PHE 53 5.731 6.788 3.320 375 HE2 PHE 53 HE1 PHE 53 5.998 2.538 2.781 376 HZ PHE 53 HZ PHE 53 6.138 4.833 1.852 377 H GLY 54 HN GLY 54 1.725 2.478 7.826 378 1HA GLY 54 HA2 GLY 54 2.402 1.280 10.146 379 2HA GLY 54 HA1 GLY 54 1.806 2.830 10.713 380 H LYS 55 HN LYS 55 0.267 1.036 11.638 381 HA LYS 55 HA LYS 55 -1.871 0.335 9.742 382 1HB LYS 55 HB2 LYS 55 -2.863 -0.382 12.177 383 2HB LYS 55 HB1 LYS 55 -1.914 -1.458 11.164 384 1HG LYS 55 HG2 LYS 55 -0.683 0.372 13.262 385 2HG LYS 55 HG1 LYS 55 -1.203 -1.239 13.588 386 1HD LYS 55 HD2 LYS 55 0.318 -2.222 12.024 387 2HD LYS 55 HD1 LYS 55 0.792 -0.645 11.409 388 1HE LYS 55 HE2 LYS 55 1.087 -1.125 14.339 389 2HE LYS 55 HE1 LYS 55 2.236 -1.919 13.264 390 1HZ LYS 55 HZ3 LYS 55 2.239 0.518 12.235 391 2HZ LYS 55 HZ2 LYS 55 1.881 0.907 13.849 392 3HZ LYS 55 HZ1 LYS 55 3.295 0.042 13.475 393 H CYS 56 HN CYS 56 -2.994 2.177 9.222 394 HA CYS 56 HA CYS 56 -3.424 4.477 10.674 395 1HB CYS 56 HB2 CYS 56 -4.589 3.306 8.401 396 2HB CYS 56 HB1 CYS 56 -5.939 3.690 9.471 No H/Q in entry = 396 Start of MODEL 42 Raw file had 401 H/Q atoms Start of MODEL 42 1 1H LEU 1 HT3 LEU 1 12.080 12.571 8.630 2 2H LEU 1 HT2 LEU 1 13.721 12.149 8.500 3 3H LEU 1 HT1 LEU 1 13.207 13.713 8.079 4 HA LEU 1 HA LEU 1 13.501 12.656 6.039 5 1HB LEU 1 HB2 LEU 1 12.717 10.401 5.590 6 2HB LEU 1 HB1 LEU 1 13.685 10.372 7.063 7 HG LEU 1 HG LEU 1 10.683 10.699 7.142 8 1HD1 LEU 1 HD11 LEU 1 12.140 8.390 6.292 9 2HD1 LEU 1 HD13 LEU 1 11.479 8.063 7.893 10 3HD1 LEU 1 HD12 LEU 1 10.407 8.542 6.578 11 1HD2 LEU 1 HD22 LEU 1 12.855 10.591 9.057 12 2HD2 LEU 1 HD21 LEU 1 11.152 10.952 9.335 13 3HD2 LEU 1 HD23 LEU 1 11.713 9.281 9.350 14 H ALA 2 HN ALA 2 12.065 13.151 4.376 15 HA ALA 2 HA ALA 2 9.193 13.471 5.145 16 1HB ALA 2 HB2 ALA 2 10.653 15.629 4.946 17 2HB ALA 2 HB1 ALA 2 10.547 15.336 3.210 18 3HB ALA 2 HB3 ALA 2 9.078 15.593 4.152 19 H ALA 3 HN ALA 3 9.132 11.280 4.069 20 HA ALA 3 HA ALA 3 8.694 11.654 1.152 21 1HB ALA 3 HB2 ALA 3 10.993 10.551 1.823 22 2HB ALA 3 HB1 ALA 3 9.996 9.125 2.110 23 3HB ALA 3 HB3 ALA 3 10.040 9.863 0.508 24 H VAL 4 HN VAL 4 6.464 11.429 1.325 25 HA VAL 4 HA VAL 4 5.489 8.899 2.583 26 HB VAL 4 HB VAL 4 3.304 10.049 2.835 27 1HG1 VAL 4 HG11 VAL 4 5.601 10.382 4.343 28 2HG1 VAL 4 HG13 VAL 4 5.043 12.038 4.105 29 3HG1 VAL 4 HG12 VAL 4 3.974 10.845 4.843 30 1HG2 VAL 4 HG23 VAL 4 4.845 12.279 1.509 31 2HG2 VAL 4 HG22 VAL 4 3.238 11.667 1.120 32 3HG2 VAL 4 HG21 VAL 4 3.484 12.634 2.572 33 H SER 5 HN SER 5 5.797 7.667 0.650 34 HA SER 5 HA SER 5 3.568 7.571 -1.115 35 1HB SER 5 HB2 SER 5 4.421 9.646 -2.061 36 2HB SER 5 HB1 SER 5 6.030 8.951 -2.225 37 HG SER 5 HG SER 5 3.714 8.522 -3.716 38 H VAL 6 HN VAL 6 3.561 5.433 -1.602 39 HA VAL 6 HA VAL 6 6.143 3.975 -1.657 40 HB VAL 6 HB VAL 6 3.352 2.820 -1.885 41 1HG1 VAL 6 HG12 VAL 6 6.113 1.750 -1.322 42 2HG1 VAL 6 HG11 VAL 6 4.683 0.884 -0.760 43 3HG1 VAL 6 HG13 VAL 6 4.920 1.170 -2.484 44 1HG2 VAL 6 HG22 VAL 6 4.310 4.273 0.275 45 2HG2 VAL 6 HG21 VAL 6 3.039 3.052 0.350 46 3HG2 VAL 6 HG23 VAL 6 4.709 2.610 0.709 47 H ASP 7 HN ASP 7 6.547 2.447 -3.455 48 HA ASP 7 HA ASP 7 5.626 3.615 -6.027 49 1HB ASP 7 HB2 ASP 7 8.097 3.240 -5.508 50 2HB ASP 7 HB1 ASP 7 7.763 1.512 -5.624 51 H CYS 8 HN CYS 8 3.855 2.639 -6.892 52 HA CYS 8 HA CYS 8 3.708 -0.341 -6.717 53 1HB CYS 8 HB2 CYS 8 1.273 1.455 -6.772 54 2HB CYS 8 HB1 CYS 8 1.348 -0.260 -6.375 55 H SER 9 HN SER 9 4.952 0.930 -8.842 56 HA SER 9 HA SER 9 3.016 1.338 -11.005 57 1HB SER 9 HB2 SER 9 5.786 1.933 -10.551 58 2HB SER 9 HB1 SER 9 5.642 1.016 -12.047 59 HG SER 9 HG SER 9 3.720 2.620 -12.278 60 H GLU 10 HN GLU 10 3.688 -1.366 -9.520 61 HA GLU 10 HA GLU 10 3.750 -2.965 -12.042 62 1HB GLU 10 HB2 GLU 10 5.086 -4.663 -10.923 63 2HB GLU 10 HB1 GLU 10 5.908 -3.109 -10.785 64 1HG GLU 10 HG2 GLU 10 4.005 -3.919 -8.617 65 2HG GLU 10 HG1 GLU 10 5.607 -4.655 -8.657 66 H TYR 11 HN TYR 11 1.942 -2.057 -9.451 67 HA TYR 11 HA TYR 11 0.730 -4.625 -8.803 68 1HB TYR 11 HB2 TYR 11 0.277 -1.747 -8.019 69 2HB TYR 11 HB1 TYR 11 -0.865 -2.995 -7.532 70 HD1 TYR 11 HD2 TYR 11 2.563 -1.733 -7.208 71 HD2 TYR 11 HD1 TYR 11 -0.181 -4.797 -5.972 72 HE1 TYR 11 HE2 TYR 11 4.134 -2.413 -5.417 73 HE2 TYR 11 HE1 TYR 11 1.399 -5.487 -4.180 74 HH TYR 11 HH TYR 11 3.239 -4.752 -2.971 75 HA PRO 12 HA PRO 12 -1.319 -4.692 -7.824 76 1HB PRO 12 HB2 PRO 12 -3.448 -6.396 -8.198 77 2HB PRO 12 HB1 PRO 12 -3.631 -4.679 -7.815 78 1HG PRO 12 HG2 PRO 12 -4.190 -6.068 -10.356 79 2HG PRO 12 HG1 PRO 12 -4.695 -4.452 -9.839 80 1HD PRO 12 HD2 PRO 12 -2.505 -5.167 -11.575 81 2HD PRO 12 HD1 PRO 12 -3.060 -3.555 -11.216 82 H LYS 13 HN LYS 13 -0.779 -6.793 -6.938 83 HA LYS 13 HA LYS 13 0.250 -8.713 -8.990 84 1HB LYS 13 HB2 LYS 13 1.357 -8.981 -6.289 85 2HB LYS 13 HB1 LYS 13 2.187 -8.883 -7.839 86 1HG LYS 13 HG2 LYS 13 1.594 -6.364 -7.775 87 2HG LYS 13 HG1 LYS 13 1.268 -6.628 -6.062 88 1HD LYS 13 HD2 LYS 13 3.857 -7.553 -7.303 89 2HD LYS 13 HD1 LYS 13 3.664 -5.894 -6.735 90 1HE LYS 13 HE2 LYS 13 4.383 -6.788 -4.754 91 2HE LYS 13 HE1 LYS 13 2.684 -7.230 -4.592 92 1HZ LYS 13 HZ3 LYS 13 3.460 -9.300 -5.951 93 2HZ LYS 13 HZ2 LYS 13 4.983 -8.902 -5.312 94 3HZ LYS 13 HZ1 LYS 13 3.684 -9.240 -4.271 95 HA PRO 14 HA PRO 14 -2.504 -11.656 -7.204 96 1HB PRO 14 HB2 PRO 14 -1.333 -13.921 -8.229 97 2HB PRO 14 HB1 PRO 14 -2.323 -12.809 -9.190 98 1HG PRO 14 HG2 PRO 14 0.640 -13.149 -9.173 99 2HG PRO 14 HG1 PRO 14 -0.416 -12.585 -10.477 100 1HD PRO 14 HD2 PRO 14 1.186 -10.950 -8.850 101 2HD PRO 14 HD1 PRO 14 -0.130 -10.397 -9.864 102 H ALA 15 HN ALA 15 0.326 -10.962 -5.929 103 HA ALA 15 HA ALA 15 0.086 -12.951 -3.779 104 1HB ALA 15 HB2 ALA 15 2.265 -12.971 -5.783 105 2HB ALA 15 HB1 ALA 15 2.799 -13.032 -4.104 106 3HB ALA 15 HB3 ALA 15 1.699 -14.263 -4.725 107 H CYS 16 HN CYS 16 0.823 -12.083 -1.819 108 HA CYS 16 HA CYS 16 1.878 -9.292 -1.999 109 1HB CYS 16 HB2 CYS 16 0.162 -10.635 0.107 110 2HB CYS 16 HB1 CYS 16 0.881 -9.036 0.307 111 H THR 17 HN THR 17 3.775 -8.815 -0.953 112 HA THR 17 HA THR 17 5.641 -10.785 -0.275 113 HB THR 17 HB THR 17 6.951 -9.050 0.718 114 HG1 THR 17 HG1 THR 17 6.019 -7.754 2.052 115 1HG2 THR 17 HG22 THR 17 5.514 -8.616 -1.702 116 2HG2 THR 17 HG21 THR 17 5.638 -7.063 -0.874 117 3HG2 THR 17 HG23 THR 17 7.096 -7.981 -1.252 118 H LEU 18 HN LEU 18 6.597 -10.812 2.160 119 HA LEU 18 HA LEU 18 4.263 -11.542 3.874 120 1HB LEU 18 HB2 LEU 18 7.123 -12.541 4.032 121 2HB LEU 18 HB1 LEU 18 5.773 -13.094 5.023 122 HG LEU 18 HG LEU 18 4.937 -13.263 2.312 123 1HD1 LEU 18 HD13 LEU 18 7.496 -13.221 1.962 124 2HD1 LEU 18 HD12 LEU 18 7.497 -14.808 2.731 125 3HD1 LEU 18 HD11 LEU 18 6.602 -14.554 1.233 126 1HD2 LEU 18 HD22 LEU 18 5.560 -15.141 4.569 127 2HD2 LEU 18 HD21 LEU 18 4.013 -14.809 3.790 128 3HD2 LEU 18 HD23 LEU 18 5.215 -15.810 2.974 129 H GLU 19 HN GLU 19 7.321 -9.768 3.781 130 HA GLU 19 HA GLU 19 7.716 -9.102 6.451 131 1HB GLU 19 HB2 GLU 19 7.791 -7.142 4.132 132 2HB GLU 19 HB1 GLU 19 8.625 -6.958 5.676 133 1HG GLU 19 HG2 GLU 19 10.327 -8.274 5.004 134 2HG GLU 19 HG1 GLU 19 9.217 -9.532 4.458 135 H TYR 20 HN TYR 20 6.612 -7.832 7.963 136 HA TYR 20 HA TYR 20 3.873 -7.087 7.209 137 1HB TYR 20 HB2 TYR 20 4.408 -8.201 9.401 138 2HB TYR 20 HB1 TYR 20 5.221 -6.713 9.894 139 HD1 TYR 20 HD2 TYR 20 2.117 -7.167 7.862 140 HD2 TYR 20 HD1 TYR 20 3.822 -5.758 11.545 141 HE1 TYR 20 HE2 TYR 20 -0.065 -6.169 8.483 142 HE2 TYR 20 HE1 TYR 20 1.639 -4.758 12.170 143 HH TYR 20 HH TYR 20 -0.991 -5.421 11.349 144 H ARG 21 HN ARG 21 4.183 -5.304 5.828 145 HA ARG 21 HA ARG 21 5.239 -2.841 7.163 146 1HB ARG 21 HB2 ARG 21 4.928 -3.382 4.189 147 2HB ARG 21 HB1 ARG 21 5.664 -1.957 4.924 148 1HG ARG 21 HG2 ARG 21 6.742 -4.645 5.668 149 2HG ARG 21 HG1 ARG 21 7.167 -3.980 4.089 150 1HD ARG 21 HD2 ARG 21 7.643 -2.715 6.798 151 2HD ARG 21 HD1 ARG 21 8.861 -3.262 5.647 152 HE ARG 21 HE ARG 21 7.573 -1.409 4.156 153 1HH1 ARG 21 HH11 ARG 21 9.579 -1.393 6.859 154 2HH1 ARG 21 HH12 ARG 21 9.413 0.300 7.185 155 1HH2 ARG 21 HH21 ARG 21 6.926 0.782 4.817 156 2HH2 ARG 21 HH22 ARG 21 7.910 1.532 6.028 157 HA PRO 22 HA PRO 22 0.663 -2.573 6.798 158 1HB PRO 22 HB2 PRO 22 0.382 -1.226 9.200 159 2HB PRO 22 HB1 PRO 22 0.341 -2.996 9.026 160 1HG PRO 22 HG2 PRO 22 2.558 -1.247 10.023 161 2HG PRO 22 HG1 PRO 22 2.147 -2.910 10.483 162 1HD PRO 22 HD2 PRO 22 4.235 -2.234 8.764 163 2HD PRO 22 HD1 PRO 22 3.441 -3.824 8.799 164 H LEU 23 HN LEU 23 0.403 -1.014 5.207 165 HA LEU 23 HA LEU 23 1.201 1.771 5.949 166 1HB LEU 23 HB2 LEU 23 0.468 0.970 3.151 167 2HB LEU 23 HB1 LEU 23 1.620 2.190 3.696 168 HG LEU 23 HG LEU 23 2.097 -0.746 4.198 169 1HD1 LEU 23 HD11 LEU 23 2.710 0.871 1.736 170 2HD1 LEU 23 HD13 LEU 23 3.632 -0.568 2.169 171 3HD1 LEU 23 HD12 LEU 23 1.904 -0.692 1.848 172 1HD2 LEU 23 HD21 LEU 23 3.372 1.087 5.412 173 2HD2 LEU 23 HD23 LEU 23 4.367 -0.058 4.513 174 3HD2 LEU 23 HD22 LEU 23 4.040 1.541 3.844 175 H CYS 24 HN CYS 24 -0.550 3.017 6.549 176 HA CYS 24 HA CYS 24 -3.245 2.010 5.955 177 1HB CYS 24 HB2 CYS 24 -2.665 3.254 8.102 178 2HB CYS 24 HB1 CYS 24 -2.575 4.699 7.147 179 H GLY 25 HN GLY 25 -4.830 3.352 4.780 180 1HA GLY 25 HA2 GLY 25 -3.513 4.933 2.650 181 2HA GLY 25 HA1 GLY 25 -4.766 3.881 2.341 182 H SER 26 HN SER 26 -5.046 6.441 1.466 183 HA SER 26 HA SER 26 -6.142 8.224 3.435 184 1HB SER 26 HB2 SER 26 -7.085 8.426 0.605 185 2HB SER 26 HB1 SER 26 -6.451 9.673 1.674 186 HG SER 26 HG SER 26 -4.389 8.535 1.446 187 H ASP 27 HN ASP 27 -7.398 5.330 2.312 188 HA ASP 27 HA ASP 27 -10.218 6.186 2.334 189 1HB ASP 27 HB2 ASP 27 -10.535 3.593 2.161 190 2HB ASP 27 HB1 ASP 27 -9.921 4.477 0.766 191 H ASN 28 HN ASN 28 -7.945 5.506 4.655 192 HA ASN 28 HA ASN 28 -8.256 5.404 6.991 193 1HB ASN 28 HB2 ASN 28 -11.145 4.662 6.564 194 2HB ASN 28 HB1 ASN 28 -10.406 5.474 7.945 195 1HD2 ASN 28 HD22 ASN 28 -12.079 7.829 5.324 196 2HD2 ASN 28 HD21 ASN 28 -12.564 6.262 5.765 197 H LYS 29 HN LYS 29 -7.959 3.040 4.953 198 HA LYS 29 HA LYS 29 -8.677 0.913 6.942 199 1HB LYS 29 HB2 LYS 29 -8.247 -0.533 4.702 200 2HB LYS 29 HB1 LYS 29 -9.830 0.113 5.132 201 1HG LYS 29 HG2 LYS 29 -9.223 2.189 3.812 202 2HG LYS 29 HG1 LYS 29 -7.811 1.310 3.227 203 1HD LYS 29 HD2 LYS 29 -9.457 0.940 1.564 204 2HD LYS 29 HD1 LYS 29 -9.473 -0.535 2.530 205 1HE LYS 29 HE2 LYS 29 -11.527 -0.072 3.457 206 2HE LYS 29 HE1 LYS 29 -11.278 1.672 3.399 207 1HZ LYS 29 HZ1 LYS 29 -11.472 1.470 0.927 208 2HZ LYS 29 HZ3 LYS 29 -11.986 -0.130 1.156 209 3HZ LYS 29 HZ2 LYS 29 -12.903 1.153 1.787 210 H THR 30 HN THR 30 -7.075 -0.655 7.436 211 HA THR 30 HA THR 30 -4.313 0.279 6.936 212 HB THR 30 HB THR 30 -5.362 -1.971 8.681 213 HG1 THR 30 HG1 THR 30 -5.922 0.050 9.470 214 1HG2 THR 30 HG22 THR 30 -2.644 -1.039 7.932 215 2HG2 THR 30 HG21 THR 30 -2.902 -1.404 9.638 216 3HG2 THR 30 HG23 THR 30 -3.190 -2.644 8.416 217 H TYR 31 HN TYR 31 -2.858 -0.808 5.662 218 HA TYR 31 HA TYR 31 -3.870 -3.247 4.267 219 1HB TYR 31 HB2 TYR 31 -1.828 -1.144 3.495 220 2HB TYR 31 HB1 TYR 31 -2.039 -2.646 2.595 221 HD1 TYR 31 HD2 TYR 31 -4.618 -3.242 2.102 222 HD2 TYR 31 HD1 TYR 31 -3.055 0.701 2.773 223 HE1 TYR 31 HE2 TYR 31 -6.576 -2.269 0.934 224 HE2 TYR 31 HE1 TYR 31 -5.013 1.676 1.607 225 HH TYR 31 HH TYR 31 -6.777 1.199 0.269 226 H GLY 32 HN GLY 32 -3.085 -5.063 5.180 227 1HA GLY 32 HA2 GLY 32 -1.341 -5.521 7.154 228 2HA GLY 32 HA1 GLY 32 -1.393 -6.627 5.789 229 H ASN 33 HN ASN 33 -0.091 -5.626 3.795 230 HA ASN 33 HA ASN 33 2.372 -4.337 4.851 231 1HB ASN 33 HB2 ASN 33 3.822 -5.856 3.639 232 2HB ASN 33 HB1 ASN 33 2.791 -6.775 4.708 233 1HD2 ASN 33 HD22 ASN 33 2.514 -8.630 1.589 234 2HD2 ASN 33 HD21 ASN 33 3.578 -8.446 2.899 235 H LYS 34 HN LYS 34 3.835 -4.367 2.547 236 HA LYS 34 HA LYS 34 2.854 -2.128 1.190 237 1HB LYS 34 HB2 LYS 34 4.826 -2.240 0.043 238 2HB LYS 34 HB1 LYS 34 5.221 -3.375 1.313 239 1HG LYS 34 HG2 LYS 34 4.564 -5.254 -0.134 240 2HG LYS 34 HG1 LYS 34 4.133 -4.122 -1.419 241 1HD LYS 34 HD2 LYS 34 6.766 -3.463 -0.563 242 2HD LYS 34 HD1 LYS 34 6.715 -5.211 -0.794 243 1HE LYS 34 HE2 LYS 34 7.314 -4.160 -2.905 244 2HE LYS 34 HE1 LYS 34 5.689 -4.832 -3.047 245 1HZ LYS 34 HZ3 LYS 34 4.820 -2.606 -2.489 246 2HZ LYS 34 HZ2 LYS 34 6.406 -1.998 -2.528 247 3HZ LYS 34 HZ1 LYS 34 5.698 -2.629 -3.939 248 H CYS 35 HN CYS 35 2.774 -5.553 0.051 249 HA CYS 35 HA CYS 35 1.510 -5.042 -2.404 250 1HB CYS 35 HB2 CYS 35 2.334 -7.251 -1.974 251 2HB CYS 35 HB1 CYS 35 1.321 -7.415 -0.540 252 H ASN 36 HN ASN 36 0.090 -5.365 0.825 253 HA ASN 36 HA ASN 36 -2.643 -5.334 -0.101 254 1HB ASN 36 HB2 ASN 36 -1.291 -4.885 2.547 255 2HB ASN 36 HB1 ASN 36 -3.007 -4.517 2.363 256 1HD2 ASN 36 HD22 ASN 36 -1.761 -8.427 2.176 257 2HD2 ASN 36 HD21 ASN 36 -0.630 -7.178 1.986 258 H PHE 37 HN PHE 37 -0.287 -2.835 0.687 259 HA PHE 37 HA PHE 37 -2.222 -0.675 0.753 260 1HB PHE 37 HB2 PHE 37 -0.045 -0.404 1.789 261 2HB PHE 37 HB1 PHE 37 0.780 -0.586 0.369 262 HD1 PHE 37 HD1 PHE 37 -2.321 1.241 1.070 263 HD2 PHE 37 HD2 PHE 37 1.727 1.416 -0.241 264 HE1 PHE 37 HE1 PHE 37 -2.654 3.623 0.422 265 HE2 PHE 37 HE2 PHE 37 1.432 3.792 -0.903 266 HZ PHE 37 HZ PHE 37 -0.770 4.895 -0.582 267 H CYS 38 HN CYS 38 0.186 -1.643 -1.576 268 HA CYS 38 HA CYS 38 -0.464 0.183 -3.635 269 1HB CYS 38 HB2 CYS 38 0.760 -2.585 -3.762 270 2HB CYS 38 HB1 CYS 38 0.605 -1.535 -5.170 271 H ASN 39 HN ASN 39 -1.549 -3.217 -3.239 272 HA ASN 39 HA ASN 39 -3.198 -3.462 -5.464 273 1HB ASN 39 HB2 ASN 39 -3.706 -4.372 -2.613 274 2HB ASN 39 HB1 ASN 39 -4.694 -4.879 -3.985 275 1HD2 ASN 39 HD22 ASN 39 -2.373 -7.582 -4.171 276 2HD2 ASN 39 HD21 ASN 39 -3.932 -7.130 -3.679 277 H ALA 40 HN ALA 40 -3.629 -1.372 -2.715 278 HA ALA 40 HA ALA 40 -6.434 -0.785 -3.333 279 1HB ALA 40 HB3 ALA 40 -5.372 -0.673 -1.013 280 2HB ALA 40 HB2 ALA 40 -4.556 0.794 -1.556 281 3HB ALA 40 HB1 ALA 40 -6.318 0.740 -1.483 282 H VAL 41 HN VAL 41 -3.295 0.880 -3.616 283 HA VAL 41 HA VAL 41 -4.228 3.282 -4.817 284 HB VAL 41 HB VAL 41 -1.634 1.809 -5.380 285 1HG1 VAL 41 HG11 VAL 41 -2.505 3.872 -6.783 286 2HG1 VAL 41 HG13 VAL 41 -1.972 4.786 -5.372 287 3HG1 VAL 41 HG12 VAL 41 -0.821 3.792 -6.265 288 1HG2 VAL 41 HG23 VAL 41 -2.339 2.352 -2.917 289 2HG2 VAL 41 HG22 VAL 41 -0.721 2.796 -3.458 290 3HG2 VAL 41 HG21 VAL 41 -1.988 4.019 -3.368 291 H VAL 42 HN VAL 42 -3.706 0.091 -6.097 292 HA VAL 42 HA VAL 42 -3.992 0.919 -8.898 293 HB VAL 42 HB VAL 42 -3.756 -1.515 -9.355 294 1HG1 VAL 42 HG11 VAL 42 -1.849 0.229 -8.281 295 2HG1 VAL 42 HG13 VAL 42 -1.616 -1.286 -7.409 296 3HG1 VAL 42 HG12 VAL 42 -1.528 -1.261 -9.171 297 1HG2 VAL 42 HG22 VAL 42 -3.812 -1.671 -6.341 298 2HG2 VAL 42 HG21 VAL 42 -4.880 -2.495 -7.469 299 3HG2 VAL 42 HG23 VAL 42 -3.186 -2.964 -7.350 300 H GLU 43 HN GLU 43 -5.925 -0.406 -6.314 301 HA GLU 43 HA GLU 43 -8.142 -1.052 -8.165 302 1HB GLU 43 HB2 GLU 43 -7.389 -2.269 -5.879 303 2HB GLU 43 HB1 GLU 43 -8.556 -1.136 -5.220 304 1HG GLU 43 HG2 GLU 43 -9.438 -2.501 -7.680 305 2HG GLU 43 HG1 GLU 43 -9.216 -3.565 -6.290 306 H SER 44 HN SER 44 -6.997 1.748 -7.162 307 HA SER 44 HA SER 44 -9.730 2.919 -6.844 308 1HB SER 44 HB2 SER 44 -8.780 4.565 -5.247 309 2HB SER 44 HB1 SER 44 -8.657 2.914 -4.643 310 HG SER 44 HG SER 44 -6.637 3.541 -4.402 311 H ASN 45 HN ASN 45 -7.346 2.685 -8.946 312 HA ASN 45 HA ASN 45 -6.686 4.017 -10.758 313 1HB ASN 45 HB2 ASN 45 -9.107 5.385 -9.734 314 2HB ASN 45 HB1 ASN 45 -7.993 6.407 -10.634 315 1HD2 ASN 45 HD22 ASN 45 -10.417 4.329 -12.839 316 2HD2 ASN 45 HD21 ASN 45 -10.723 5.047 -11.332 317 H GLY 46 HN GLY 46 -5.938 4.510 -7.676 318 1HA GLY 46 HA2 GLY 46 -4.014 5.604 -6.827 319 2HA GLY 46 HA1 GLY 46 -3.883 6.506 -8.332 320 H THR 47 HN THR 47 -7.028 6.560 -7.045 321 HA THR 47 HA THR 47 -6.757 9.405 -6.377 322 HB THR 47 HB THR 47 -9.147 9.408 -6.182 323 HG1 THR 47 HG1 THR 47 -10.296 7.467 -6.041 324 1HG2 THR 47 HG23 THR 47 -7.852 8.556 -8.454 325 2HG2 THR 47 HG22 THR 47 -9.083 7.311 -8.240 326 3HG2 THR 47 HG21 THR 47 -9.555 9.006 -8.373 327 H LEU 48 HN LEU 48 -6.156 6.579 -4.748 328 HA LEU 48 HA LEU 48 -7.250 7.253 -2.152 329 1HB LEU 48 HB2 LEU 48 -7.014 4.965 -2.409 330 2HB LEU 48 HB1 LEU 48 -5.570 5.125 -3.401 331 HG LEU 48 HG LEU 48 -4.878 6.109 -0.841 332 1HD1 LEU 48 HD12 LEU 48 -7.007 4.878 -0.220 333 2HD1 LEU 48 HD11 LEU 48 -6.127 3.403 -0.628 334 3HD1 LEU 48 HD13 LEU 48 -5.542 4.450 0.665 335 1HD2 LEU 48 HD22 LEU 48 -4.154 3.961 -2.704 336 2HD2 LEU 48 HD21 LEU 48 -3.111 4.999 -1.731 337 3HD2 LEU 48 HD23 LEU 48 -3.838 3.561 -1.016 338 H THR 49 HN THR 49 -3.935 6.469 -2.829 339 HA THR 49 HA THR 49 -1.948 7.705 -2.590 340 HB THR 49 HB THR 49 -1.893 9.878 -1.822 341 HG1 THR 49 HG1 THR 49 -2.827 10.134 0.030 342 1HG2 THR 49 HG22 THR 49 -3.942 9.205 -3.640 343 2HG2 THR 49 HG21 THR 49 -4.589 10.474 -2.602 344 3HG2 THR 49 HG23 THR 49 -3.096 10.746 -3.501 345 H LEU 50 HN LEU 50 -0.461 7.310 -0.969 346 HA LEU 50 HA LEU 50 -1.253 5.595 1.133 347 1HB LEU 50 HB2 LEU 50 0.988 5.408 0.458 348 2HB LEU 50 HB1 LEU 50 1.229 7.151 0.425 349 HG LEU 50 HG LEU 50 0.901 7.052 2.991 350 1HD1 LEU 50 HD12 LEU 50 0.017 4.686 2.896 351 2HD1 LEU 50 HD11 LEU 50 1.646 4.164 2.465 352 3HD1 LEU 50 HD13 LEU 50 1.347 4.922 4.030 353 1HD2 LEU 50 HD23 LEU 50 3.060 7.226 1.506 354 2HD2 LEU 50 HD22 LEU 50 3.214 6.889 3.231 355 3HD2 LEU 50 HD21 LEU 50 3.342 5.575 2.060 356 H SER 51 HN SER 51 -1.306 6.102 3.438 357 HA SER 51 HA SER 51 -2.146 8.856 3.992 358 1HB SER 51 HB2 SER 51 -3.325 7.890 5.722 359 2HB SER 51 HB1 SER 51 -3.549 6.690 4.554 360 HG SER 51 HG SER 51 -2.566 6.497 6.931 361 H HIS 52 HN HIS 52 -0.290 6.202 5.383 362 HA HIS 52 HA HIS 52 2.009 7.799 6.073 363 1HB HIS 52 HB2 HIS 52 1.777 7.765 8.501 364 2HB HIS 52 HB1 HIS 52 0.338 8.539 7.830 365 HD1 HIS 52 HD1 HIS 52 0.316 6.969 10.595 366 HD2 HIS 52 HD2 HIS 52 -0.887 5.422 6.913 367 HE1 HIS 52 HE1 HIS 52 -1.228 5.016 11.091 368 H PHE 53 HN PHE 53 3.706 6.386 6.937 369 HA PHE 53 HA PHE 53 3.307 3.593 6.204 370 1HB PHE 53 HB2 PHE 53 5.650 5.004 7.501 371 2HB PHE 53 HB1 PHE 53 5.651 3.322 6.972 372 HD1 PHE 53 HD1 PHE 53 5.502 2.744 4.569 373 HD2 PHE 53 HD2 PHE 53 5.684 6.821 5.908 374 HE1 PHE 53 HE1 PHE 53 6.039 3.482 2.262 375 HE2 PHE 53 HE2 PHE 53 6.222 7.555 3.608 376 HZ PHE 53 HZ PHE 53 6.400 5.887 1.781 377 H GLY 54 HN GLY 54 2.142 2.365 7.563 378 1HA GLY 54 HA2 GLY 54 2.793 1.223 9.870 379 2HA GLY 54 HA1 GLY 54 2.256 2.776 10.461 380 H LYS 55 HN LYS 55 0.723 1.006 11.432 381 HA LYS 55 HA LYS 55 -1.513 0.337 9.637 382 1HB LYS 55 HB2 LYS 55 -2.370 -0.231 12.228 383 2HB LYS 55 HB1 LYS 55 -1.669 -1.383 11.097 384 1HG LYS 55 HG2 LYS 55 0.577 -0.899 11.981 385 2HG LYS 55 HG1 LYS 55 -0.112 0.279 13.100 386 1HD LYS 55 HD2 LYS 55 -1.222 -1.383 14.355 387 2HD LYS 55 HD1 LYS 55 -1.078 -2.576 13.065 388 1HE LYS 55 HE2 LYS 55 0.811 -3.325 14.029 389 2HE LYS 55 HE1 LYS 55 1.559 -1.766 13.686 390 1HZ LYS 55 HZ3 LYS 55 -0.216 -1.920 15.996 391 2HZ LYS 55 HZ2 LYS 55 1.294 -2.688 16.129 392 3HZ LYS 55 HZ1 LYS 55 1.210 -1.027 15.780 393 H CYS 56 HN CYS 56 -3.495 1.377 9.632 394 HA CYS 56 HA CYS 56 -3.746 4.070 10.179 395 1HB CYS 56 HB2 CYS 56 -6.044 2.161 10.665 396 2HB CYS 56 HB1 CYS 56 -6.123 3.822 10.080 No H/Q in entry = 396 Start of MODEL 43 Raw file had 401 H/Q atoms Start of MODEL 43 1 1H LEU 1 HT1 LEU 1 13.892 6.125 -2.210 2 2H LEU 1 HT3 LEU 1 15.197 5.864 -3.262 3 3H LEU 1 HT2 LEU 1 15.455 5.909 -1.584 4 HA LEU 1 HA LEU 1 16.190 7.979 -2.317 5 1HB LEU 1 HB2 LEU 1 14.976 9.336 -3.912 6 2HB LEU 1 HB1 LEU 1 15.133 7.715 -4.590 7 HG LEU 1 HG LEU 1 12.705 8.545 -2.996 8 1HD1 LEU 1 HD12 LEU 1 13.140 8.742 -5.993 9 2HD1 LEU 1 HD11 LEU 1 11.595 8.970 -5.173 10 3HD1 LEU 1 HD13 LEU 1 12.920 10.099 -4.888 11 1HD2 LEU 1 HD21 LEU 1 13.630 6.179 -4.466 12 2HD2 LEU 1 HD23 LEU 1 12.350 6.321 -3.261 13 3HD2 LEU 1 HD22 LEU 1 12.018 6.703 -4.950 14 H ALA 2 HN ALA 2 14.109 10.118 -2.414 15 HA ALA 2 HA ALA 2 13.367 9.974 0.461 16 1HB ALA 2 HB3 ALA 2 14.641 11.957 -0.399 17 2HB ALA 2 HB2 ALA 2 13.259 12.347 -1.423 18 3HB ALA 2 HB1 ALA 2 13.094 12.386 0.332 19 H ALA 3 HN ALA 3 11.265 11.959 0.225 20 HA ALA 3 HA ALA 3 8.981 12.148 -0.331 21 1HB ALA 3 HB2 ALA 3 9.903 11.326 -2.642 22 2HB ALA 3 HB1 ALA 3 9.216 9.773 -2.162 23 3HB ALA 3 HB3 ALA 3 8.175 11.190 -2.310 24 H VAL 4 HN VAL 4 7.210 11.279 0.729 25 HA VAL 4 HA VAL 4 7.657 8.646 2.057 26 HB VAL 4 HB VAL 4 5.791 10.939 2.736 27 1HG1 VAL 4 HG11 VAL 4 6.235 8.261 4.089 28 2HG1 VAL 4 HG13 VAL 4 5.324 9.597 4.792 29 3HG1 VAL 4 HG12 VAL 4 4.747 8.814 3.321 30 1HG2 VAL 4 HG21 VAL 4 8.255 11.228 3.210 31 2HG2 VAL 4 HG23 VAL 4 7.237 11.263 4.650 32 3HG2 VAL 4 HG22 VAL 4 8.161 9.812 4.257 33 H SER 5 HN SER 5 6.949 7.401 0.194 34 HA SER 5 HA SER 5 4.121 6.853 0.188 35 1HB SER 5 HB2 SER 5 3.608 7.573 -2.111 36 2HB SER 5 HB1 SER 5 4.077 8.953 -1.121 37 HG SER 5 HG SER 5 5.505 7.604 -3.136 38 H VAL 6 HN VAL 6 3.695 4.884 -0.886 39 HA VAL 6 HA VAL 6 6.068 3.296 -1.535 40 HB VAL 6 HB VAL 6 3.132 2.554 -1.741 41 1HG1 VAL 6 HG12 VAL 6 5.725 1.040 -1.927 42 2HG1 VAL 6 HG11 VAL 6 4.284 0.234 -1.308 43 3HG1 VAL 6 HG13 VAL 6 4.287 0.907 -2.939 44 1HG2 VAL 6 HG22 VAL 6 5.128 2.455 0.523 45 2HG2 VAL 6 HG21 VAL 6 3.488 3.103 0.535 46 3HG2 VAL 6 HG23 VAL 6 3.747 1.359 0.472 47 H ASP 7 HN ASP 7 6.130 2.022 -3.615 48 HA ASP 7 HA ASP 7 5.274 3.774 -5.871 49 1HB ASP 7 HB2 ASP 7 7.735 3.076 -5.505 50 2HB ASP 7 HB1 ASP 7 7.227 1.480 -6.058 51 H CYS 8 HN CYS 8 3.599 3.073 -7.115 52 HA CYS 8 HA CYS 8 2.813 0.204 -6.882 53 1HB CYS 8 HB2 CYS 8 1.299 2.734 -7.408 54 2HB CYS 8 HB1 CYS 8 0.664 1.209 -8.026 55 H SER 9 HN SER 9 4.961 1.216 -8.665 56 HA SER 9 HA SER 9 3.780 1.084 -11.361 57 1HB SER 9 HB2 SER 9 5.758 2.566 -10.751 58 2HB SER 9 HB1 SER 9 6.717 1.093 -10.627 59 HG SER 9 HG SER 9 5.173 1.757 -12.909 60 H GLU 10 HN GLU 10 4.081 -1.196 -9.209 61 HA GLU 10 HA GLU 10 4.852 -3.255 -11.220 62 1HB GLU 10 HB2 GLU 10 5.680 -3.384 -8.306 63 2HB GLU 10 HB1 GLU 10 6.157 -4.480 -9.604 64 1HG GLU 10 HG2 GLU 10 8.011 -3.135 -9.653 65 2HG GLU 10 HG1 GLU 10 6.974 -2.141 -10.678 66 H TYR 11 HN TYR 11 2.322 -2.146 -10.017 67 HA TYR 11 HA TYR 11 1.220 -4.704 -8.987 68 1HB TYR 11 HB2 TYR 11 0.704 -1.841 -8.140 69 2HB TYR 11 HB1 TYR 11 -0.390 -3.151 -7.708 70 HD1 TYR 11 HD1 TYR 11 0.418 -5.046 -6.280 71 HD2 TYR 11 HD2 TYR 11 2.868 -1.625 -7.130 72 HE1 TYR 11 HE1 TYR 11 1.954 -5.677 -4.432 73 HE2 TYR 11 HE2 TYR 11 4.398 -2.256 -5.288 74 HH TYR 11 HH TYR 11 4.623 -3.582 -3.462 75 HA PRO 12 HA PRO 12 -0.903 -4.797 -8.215 76 1HB PRO 12 HB2 PRO 12 -2.957 -6.503 -8.904 77 2HB PRO 12 HB1 PRO 12 -3.206 -4.820 -8.415 78 1HG PRO 12 HG2 PRO 12 -3.478 -6.025 -11.100 79 2HG PRO 12 HG1 PRO 12 -4.099 -4.477 -10.505 80 1HD PRO 12 HD2 PRO 12 -1.752 -4.947 -12.089 81 2HD PRO 12 HD1 PRO 12 -2.370 -3.396 -11.597 82 H LYS 13 HN LYS 13 -0.468 -6.986 -7.439 83 HA LYS 13 HA LYS 13 0.686 -8.811 -9.512 84 1HB LYS 13 HB2 LYS 13 1.815 -7.932 -6.854 85 2HB LYS 13 HB1 LYS 13 2.360 -9.395 -7.662 86 1HG LYS 13 HG2 LYS 13 2.988 -8.099 -9.647 87 2HG LYS 13 HG1 LYS 13 2.389 -6.626 -8.884 88 1HD LYS 13 HD2 LYS 13 4.648 -6.476 -8.368 89 2HD LYS 13 HD1 LYS 13 4.050 -7.338 -6.949 90 1HE LYS 13 HE2 LYS 13 4.584 -9.499 -8.176 91 2HE LYS 13 HE1 LYS 13 5.423 -8.514 -9.375 92 1HZ LYS 13 HZ1 LYS 13 6.015 -8.447 -6.469 93 2HZ LYS 13 HZ3 LYS 13 6.878 -9.385 -7.588 94 3HZ LYS 13 HZ2 LYS 13 6.893 -7.691 -7.712 95 HA PRO 14 HA PRO 14 -1.938 -11.710 -7.428 96 1HB PRO 14 HB2 PRO 14 -1.067 -13.952 -8.763 97 2HB PRO 14 HB1 PRO 14 -2.180 -12.761 -9.458 98 1HG PRO 14 HG2 PRO 14 0.699 -13.207 -10.057 99 2HG PRO 14 HG1 PRO 14 -0.558 -12.481 -11.072 100 1HD PRO 14 HD2 PRO 14 1.438 -11.092 -9.651 101 2HD PRO 14 HD1 PRO 14 0.037 -10.374 -10.396 102 H ALA 15 HN ALA 15 1.092 -11.163 -6.663 103 HA ALA 15 HA ALA 15 1.200 -13.370 -4.686 104 1HB ALA 15 HB1 ALA 15 2.657 -13.841 -6.787 105 2HB ALA 15 HB3 ALA 15 3.698 -12.558 -6.171 106 3HB ALA 15 HB2 ALA 15 3.416 -14.006 -5.204 107 H CYS 16 HN CYS 16 0.974 -12.079 -2.885 108 HA CYS 16 HA CYS 16 2.476 -9.526 -2.749 109 1HB CYS 16 HB2 CYS 16 0.373 -10.758 -0.944 110 2HB CYS 16 HB1 CYS 16 1.182 -9.230 -0.603 111 H THR 17 HN THR 17 4.234 -9.235 -1.418 112 HA THR 17 HA THR 17 5.687 -11.473 -0.430 113 HB THR 17 HB THR 17 6.706 -9.499 1.084 114 HG1 THR 17 HG1 THR 17 5.153 -7.991 0.585 115 1HG2 THR 17 HG21 THR 17 7.065 -10.382 -1.706 116 2HG2 THR 17 HG23 THR 17 7.744 -8.795 -1.349 117 3HG2 THR 17 HG22 THR 17 8.257 -10.203 -0.419 118 H LEU 18 HN LEU 18 6.263 -11.637 2.036 119 HA LEU 18 HA LEU 18 3.673 -11.744 3.459 120 1HB LEU 18 HB2 LEU 18 6.126 -12.833 4.743 121 2HB LEU 18 HB1 LEU 18 4.503 -13.507 4.671 122 HG LEU 18 HG LEU 18 5.709 -14.969 3.324 123 1HD1 LEU 18 HD13 LEU 18 3.850 -13.382 2.081 124 2HD1 LEU 18 HD12 LEU 18 5.227 -13.281 0.986 125 3HD1 LEU 18 HD11 LEU 18 4.545 -14.853 1.401 126 1HD2 LEU 18 HD23 LEU 18 7.464 -12.706 3.009 127 2HD2 LEU 18 HD22 LEU 18 7.815 -14.421 2.797 128 3HD2 LEU 18 HD21 LEU 18 7.173 -13.479 1.452 129 H GLU 19 HN GLU 19 6.628 -9.959 3.417 130 HA GLU 19 HA GLU 19 7.067 -9.117 6.007 131 1HB GLU 19 HB2 GLU 19 6.878 -7.348 3.547 132 2HB GLU 19 HB1 GLU 19 7.622 -6.868 5.073 133 1HG GLU 19 HG2 GLU 19 9.544 -7.804 4.372 134 2HG GLU 19 HG1 GLU 19 8.743 -9.373 4.423 135 H TYR 20 HN TYR 20 5.983 -7.826 7.518 136 HA TYR 20 HA TYR 20 3.170 -7.175 6.805 137 1HB TYR 20 HB2 TYR 20 3.414 -8.567 8.784 138 2HB TYR 20 HB1 TYR 20 4.534 -7.408 9.501 139 HD1 TYR 20 HD2 TYR 20 1.109 -7.472 7.961 140 HD2 TYR 20 HD1 TYR 20 3.666 -5.860 11.013 141 HE1 TYR 20 HE2 TYR 20 -0.803 -6.193 8.887 142 HE2 TYR 20 HE1 TYR 20 1.753 -4.581 11.940 143 HH TYR 20 HH TYR 20 -1.496 -4.824 10.482 144 H ARG 21 HN ARG 21 3.317 -5.174 5.816 145 HA ARG 21 HA ARG 21 4.415 -2.963 7.509 146 1HB ARG 21 HB2 ARG 21 4.180 -2.831 4.501 147 2HB ARG 21 HB1 ARG 21 5.165 -1.830 5.569 148 1HG ARG 21 HG2 ARG 21 6.054 -4.410 6.106 149 2HG ARG 21 HG1 ARG 21 5.790 -4.421 4.362 150 1HD ARG 21 HD2 ARG 21 7.132 -2.005 5.434 151 2HD ARG 21 HD1 ARG 21 8.068 -3.498 5.517 152 HE ARG 21 HE ARG 21 6.897 -3.230 2.908 153 1HH1 ARG 21 HH21 ARG 21 8.072 -0.479 3.518 154 2HH1 ARG 21 HH22 ARG 21 9.672 -0.651 2.876 155 1HH2 ARG 21 HH11 ARG 21 9.516 -4.112 2.704 156 2HH2 ARG 21 HH12 ARG 21 10.489 -2.710 2.414 157 HA PRO 22 HA PRO 22 -0.050 -2.321 7.141 158 1HB PRO 22 HB2 PRO 22 -0.213 -0.808 9.451 159 2HB PRO 22 HB1 PRO 22 -0.313 -2.589 9.404 160 1HG PRO 22 HG2 PRO 22 1.986 -0.849 10.223 161 2HG PRO 22 HG1 PRO 22 1.539 -2.466 10.795 162 1HD PRO 22 HD2 PRO 22 3.589 -1.942 8.965 163 2HD PRO 22 HD1 PRO 22 2.784 -3.515 9.159 164 H LEU 23 HN LEU 23 0.042 -0.902 5.305 165 HA LEU 23 HA LEU 23 0.968 1.875 5.837 166 1HB LEU 23 HB2 LEU 23 -0.032 0.728 3.219 167 2HB LEU 23 HB1 LEU 23 0.999 2.140 3.463 168 HG LEU 23 HG LEU 23 2.094 -0.319 4.638 169 1HD1 LEU 23 HD11 LEU 23 1.484 -0.132 1.690 170 2HD1 LEU 23 HD13 LEU 23 2.844 -1.079 2.293 171 3HD1 LEU 23 HD12 LEU 23 1.201 -1.486 2.786 172 1HD2 LEU 23 HD22 LEU 23 3.156 2.002 4.204 173 2HD2 LEU 23 HD21 LEU 23 4.117 0.572 3.827 174 3HD2 LEU 23 HD23 LEU 23 3.310 1.458 2.533 175 H CYS 24 HN CYS 24 -0.566 3.367 6.382 176 HA CYS 24 HA CYS 24 -3.389 2.556 6.065 177 1HB CYS 24 HB2 CYS 24 -1.956 4.232 7.912 178 2HB CYS 24 HB1 CYS 24 -3.289 5.134 7.217 179 H GLY 25 HN GLY 25 -4.611 3.202 4.449 180 1HA GLY 25 HA2 GLY 25 -3.807 4.640 2.219 181 2HA GLY 25 HA1 GLY 25 -5.413 4.515 2.725 182 H SER 26 HN SER 26 -4.970 6.934 1.624 183 HA SER 26 HA SER 26 -4.191 8.766 3.835 184 1HB SER 26 HB2 SER 26 -3.648 9.162 1.342 185 2HB SER 26 HB1 SER 26 -5.350 9.573 1.152 186 HG SER 26 HG SER 26 -3.417 10.799 2.830 187 H ASP 27 HN ASP 27 -6.775 6.951 3.375 188 HA ASP 27 HA ASP 27 -8.713 9.069 4.202 189 1HB ASP 27 HB2 ASP 27 -10.479 7.689 3.265 190 2HB ASP 27 HB1 ASP 27 -9.235 7.900 2.032 191 H ASN 28 HN ASN 28 -7.350 5.906 4.824 192 HA ASN 28 HA ASN 28 -7.151 5.438 7.343 193 1HB ASN 28 HB2 ASN 28 -9.116 6.735 8.004 194 2HB ASN 28 HB1 ASN 28 -10.165 5.673 7.064 195 1HD2 ASN 28 HD22 ASN 28 -8.691 4.389 10.671 196 2HD2 ASN 28 HD21 ASN 28 -7.999 5.741 9.913 197 H LYS 29 HN LYS 29 -6.861 4.004 4.922 198 HA LYS 29 HA LYS 29 -8.376 1.488 5.515 199 1HB LYS 29 HB2 LYS 29 -8.384 2.823 3.157 200 2HB LYS 29 HB1 LYS 29 -6.991 1.770 2.906 201 1HG LYS 29 HG2 LYS 29 -8.387 0.064 2.467 202 2HG LYS 29 HG1 LYS 29 -9.012 0.183 4.113 203 1HD LYS 29 HD2 LYS 29 -10.078 2.285 2.396 204 2HD LYS 29 HD1 LYS 29 -10.452 0.675 1.776 205 1HE LYS 29 HE2 LYS 29 -12.027 0.414 3.359 206 2HE LYS 29 HE1 LYS 29 -10.819 0.664 4.619 207 1HZ LYS 29 HZ2 LYS 29 -11.093 3.112 4.136 208 2HZ LYS 29 HZ1 LYS 29 -12.484 2.695 3.256 209 3HZ LYS 29 HZ3 LYS 29 -12.396 2.351 4.916 210 H THR 30 HN THR 30 -6.888 0.606 6.996 211 HA THR 30 HA THR 30 -4.037 0.555 6.519 212 HB THR 30 HB THR 30 -5.809 -1.043 8.384 213 HG1 THR 30 HG1 THR 30 -5.618 0.673 9.544 214 1HG2 THR 30 HG21 THR 30 -2.933 -1.244 7.735 215 2HG2 THR 30 HG23 THR 30 -3.307 -1.157 9.456 216 3HG2 THR 30 HG22 THR 30 -4.010 -2.435 8.465 217 H TYR 31 HN TYR 31 -2.811 -0.952 5.484 218 HA TYR 31 HA TYR 31 -4.143 -3.462 4.561 219 1HB TYR 31 HB2 TYR 31 -2.583 -1.435 3.010 220 2HB TYR 31 HB1 TYR 31 -2.396 -3.137 2.577 221 HD1 TYR 31 HD2 TYR 31 -4.567 -4.520 2.227 222 HD2 TYR 31 HD1 TYR 31 -4.484 -0.227 2.275 223 HE1 TYR 31 HE2 TYR 31 -6.747 -4.464 1.053 224 HE2 TYR 31 HE1 TYR 31 -6.666 -0.172 1.107 225 HH TYR 31 HH TYR 31 -8.576 -1.557 0.721 226 H GLY 32 HN GLY 32 -2.947 -5.304 4.944 227 1HA GLY 32 HA2 GLY 32 -1.066 -5.401 6.928 228 2HA GLY 32 HA1 GLY 32 -1.142 -6.629 5.697 229 H ASN 33 HN ASN 33 -0.146 -5.379 3.450 230 HA ASN 33 HA ASN 33 2.369 -4.077 4.334 231 1HB ASN 33 HB2 ASN 33 3.739 -5.573 2.927 232 2HB ASN 33 HB1 ASN 33 2.944 -6.418 4.228 233 1HD2 ASN 33 HD22 ASN 33 2.422 -8.465 1.201 234 2HD2 ASN 33 HD21 ASN 33 3.734 -7.999 2.165 235 H LYS 34 HN LYS 34 3.716 -4.010 2.008 236 HA LYS 34 HA LYS 34 2.494 -1.851 0.646 237 1HB LYS 34 HB2 LYS 34 4.423 -2.349 -0.985 238 2HB LYS 34 HB1 LYS 34 4.840 -1.900 0.656 239 1HG LYS 34 HG2 LYS 34 5.486 -4.057 1.222 240 2HG LYS 34 HG1 LYS 34 4.450 -4.807 0.001 241 1HD LYS 34 HD2 LYS 34 6.344 -3.106 -1.326 242 2HD LYS 34 HD1 LYS 34 7.221 -4.149 -0.207 243 1HE LYS 34 HE2 LYS 34 5.294 -5.806 -1.412 244 2HE LYS 34 HE1 LYS 34 5.957 -4.831 -2.722 245 1HZ LYS 34 HZ1 LYS 34 7.710 -6.146 -0.741 246 2HZ LYS 34 HZ3 LYS 34 7.164 -6.971 -2.119 247 3HZ LYS 34 HZ2 LYS 34 8.106 -5.568 -2.288 248 H CYS 35 HN CYS 35 2.567 -5.327 -0.101 249 HA CYS 35 HA CYS 35 1.535 -4.902 -2.786 250 1HB CYS 35 HB2 CYS 35 2.829 -6.934 -2.230 251 2HB CYS 35 HB1 CYS 35 1.565 -7.424 -1.100 252 H ASN 36 HN ASN 36 0.179 -5.342 0.401 253 HA ASN 36 HA ASN 36 -2.527 -5.832 -0.633 254 1HB ASN 36 HB2 ASN 36 -1.221 -5.716 2.027 255 2HB ASN 36 HB1 ASN 36 -2.921 -5.267 1.975 256 1HD2 ASN 36 HD22 ASN 36 -1.835 -9.138 1.533 257 2HD2 ASN 36 HD21 ASN 36 -0.696 -7.907 1.785 258 H PHE 37 HN PHE 37 -0.538 -3.158 0.316 259 HA PHE 37 HA PHE 37 -2.782 -1.285 0.641 260 1HB PHE 37 HB2 PHE 37 -0.607 -1.107 1.845 261 2HB PHE 37 HB1 PHE 37 0.178 -0.648 0.449 262 HD1 PHE 37 HD1 PHE 37 -2.752 0.383 2.479 263 HD2 PHE 37 HD2 PHE 37 0.282 1.431 -0.327 264 HE1 PHE 37 HE1 PHE 37 -3.491 2.745 2.585 265 HE2 PHE 37 HE2 PHE 37 -0.421 3.797 -0.244 266 HZ PHE 37 HZ PHE 37 -2.303 4.477 1.219 267 H CYS 38 HN CYS 38 -0.339 -2.104 -1.630 268 HA CYS 38 HA CYS 38 -1.093 0.048 -3.467 269 1HB CYS 38 HB2 CYS 38 1.233 -0.724 -3.503 270 2HB CYS 38 HB1 CYS 38 0.713 -2.338 -3.992 271 H ASN 39 HN ASN 39 -1.839 -3.394 -3.098 272 HA ASN 39 HA ASN 39 -3.056 -3.784 -5.658 273 1HB ASN 39 HB2 ASN 39 -3.458 -5.019 -2.934 274 2HB ASN 39 HB1 ASN 39 -4.575 -5.408 -4.243 275 1HD2 ASN 39 HD22 ASN 39 -1.552 -7.734 -4.227 276 2HD2 ASN 39 HD21 ASN 39 -2.579 -7.226 -2.975 277 H ALA 40 HN ALA 40 -3.910 -1.908 -2.917 278 HA ALA 40 HA ALA 40 -6.734 -1.625 -3.718 279 1HB ALA 40 HB1 ALA 40 -5.075 -0.312 -1.536 280 2HB ALA 40 HB3 ALA 40 -6.795 -0.015 -1.788 281 3HB ALA 40 HB2 ALA 40 -6.237 -1.621 -1.320 282 H VAL 41 HN VAL 41 -3.676 0.104 -3.752 283 HA VAL 41 HA VAL 41 -4.681 2.609 -4.781 284 HB VAL 41 HB VAL 41 -1.940 1.316 -4.944 285 1HG1 VAL 41 HG11 VAL 41 -2.937 4.072 -5.663 286 2HG1 VAL 41 HG13 VAL 41 -1.247 3.770 -5.260 287 3HG1 VAL 41 HG12 VAL 41 -1.981 2.964 -6.646 288 1HG2 VAL 41 HG21 VAL 41 -3.235 3.256 -3.017 289 2HG2 VAL 41 HG23 VAL 41 -2.508 1.692 -2.655 290 3HG2 VAL 41 HG22 VAL 41 -1.486 3.050 -3.120 291 H VAL 42 HN VAL 42 -4.000 -0.467 -6.182 292 HA VAL 42 HA VAL 42 -3.836 0.604 -8.921 293 HB VAL 42 HB VAL 42 -3.425 -1.750 -9.560 294 1HG1 VAL 42 HG11 VAL 42 -1.680 -0.127 -8.383 295 2HG1 VAL 42 HG13 VAL 42 -1.736 -1.366 -7.129 296 3HG1 VAL 42 HG12 VAL 42 -1.256 -1.795 -8.772 297 1HG2 VAL 42 HG22 VAL 42 -4.232 -2.195 -6.719 298 2HG2 VAL 42 HG21 VAL 42 -4.641 -3.132 -8.153 299 3HG2 VAL 42 HG23 VAL 42 -3.036 -3.267 -7.437 300 H GLU 43 HN GLU 43 -6.025 -1.322 -6.891 301 HA GLU 43 HA GLU 43 -7.961 -1.486 -9.124 302 1HB GLU 43 HB2 GLU 43 -7.406 -3.238 -7.088 303 2HB GLU 43 HB1 GLU 43 -8.810 -2.401 -6.455 304 1HG GLU 43 HG2 GLU 43 -9.342 -2.915 -9.191 305 2HG GLU 43 HG1 GLU 43 -8.714 -4.411 -8.496 306 H SER 44 HN SER 44 -7.141 0.997 -7.358 307 HA SER 44 HA SER 44 -9.976 1.827 -6.870 308 1HB SER 44 HB2 SER 44 -9.333 3.000 -4.900 309 2HB SER 44 HB1 SER 44 -8.559 1.422 -4.777 310 HG SER 44 HG SER 44 -7.156 3.233 -4.340 311 H ASN 45 HN ASN 45 -7.609 2.267 -8.977 312 HA ASN 45 HA ASN 45 -7.273 4.000 -10.543 313 1HB ASN 45 HB2 ASN 45 -9.746 4.598 -9.519 314 2HB ASN 45 HB1 ASN 45 -8.830 6.040 -9.090 315 1HD2 ASN 45 HD22 ASN 45 -7.936 6.333 -12.751 316 2HD2 ASN 45 HD21 ASN 45 -7.017 5.972 -11.374 317 H GLY 46 HN GLY 46 -6.414 3.955 -7.351 318 1HA GLY 46 HA2 GLY 46 -4.423 4.878 -6.437 319 2HA GLY 46 HA1 GLY 46 -4.337 5.994 -7.797 320 H THR 47 HN THR 47 -7.431 5.840 -6.361 321 HA THR 47 HA THR 47 -7.127 8.577 -5.342 322 HB THR 47 HB THR 47 -9.203 7.969 -6.484 323 HG1 THR 47 HG1 THR 47 -9.373 9.449 -4.784 324 1HG2 THR 47 HG21 THR 47 -8.884 5.564 -5.005 325 2HG2 THR 47 HG23 THR 47 -10.410 6.288 -4.499 326 3HG2 THR 47 HG22 THR 47 -10.122 5.939 -6.203 327 H LEU 48 HN LEU 48 -6.479 5.545 -4.118 328 HA LEU 48 HA LEU 48 -7.401 5.961 -1.384 329 1HB LEU 48 HB2 LEU 48 -7.278 3.691 -1.913 330 2HB LEU 48 HB1 LEU 48 -5.812 3.893 -2.866 331 HG LEU 48 HG LEU 48 -4.494 4.205 -0.828 332 1HD1 LEU 48 HD11 LEU 48 -7.181 4.504 0.323 333 2HD1 LEU 48 HD13 LEU 48 -6.097 3.495 1.279 334 3HD1 LEU 48 HD12 LEU 48 -5.639 5.151 0.882 335 1HD2 LEU 48 HD22 LEU 48 -5.866 1.832 -1.573 336 2HD2 LEU 48 HD21 LEU 48 -4.328 1.965 -0.719 337 3HD2 LEU 48 HD23 LEU 48 -5.838 1.879 0.190 338 H THR 49 HN THR 49 -4.138 5.348 -2.545 339 HA THR 49 HA THR 49 -2.071 6.226 -1.933 340 HB THR 49 HB THR 49 -1.931 8.541 -1.879 341 HG1 THR 49 HG1 THR 49 -3.322 9.810 -0.781 342 1HG2 THR 49 HG23 THR 49 -3.187 7.858 -3.888 343 2HG2 THR 49 HG22 THR 49 -4.700 8.063 -3.006 344 3HG2 THR 49 HG21 THR 49 -3.679 9.460 -3.342 345 H LEU 50 HN LEU 50 -1.046 7.362 0.194 346 HA LEU 50 HA LEU 50 -2.588 6.324 2.489 347 1HB LEU 50 HB2 LEU 50 -0.998 4.808 2.826 348 2HB LEU 50 HB1 LEU 50 -0.196 5.346 1.366 349 HG LEU 50 HG LEU 50 0.282 6.940 3.841 350 1HD1 LEU 50 HD11 LEU 50 0.291 4.523 4.470 351 2HD1 LEU 50 HD13 LEU 50 1.573 4.284 3.284 352 3HD1 LEU 50 HD12 LEU 50 1.843 5.335 4.674 353 1HD2 LEU 50 HD21 LEU 50 1.402 6.581 1.214 354 2HD2 LEU 50 HD23 LEU 50 1.881 7.741 2.453 355 3HD2 LEU 50 HD22 LEU 50 2.614 6.138 2.415 356 H SER 51 HN SER 51 -1.772 7.221 4.592 357 HA SER 51 HA SER 51 -1.136 10.104 4.234 358 1HB SER 51 HB2 SER 51 -3.241 8.737 5.710 359 2HB SER 51 HB1 SER 51 -2.216 9.623 6.781 360 HG SER 51 HG SER 51 -3.708 11.065 6.079 361 H HIS 52 HN HIS 52 -0.231 7.095 5.641 362 HA HIS 52 HA HIS 52 2.291 8.129 6.572 363 1HB HIS 52 HB2 HIS 52 1.915 7.776 8.987 364 2HB HIS 52 HB1 HIS 52 0.836 9.023 8.358 365 HD1 HIS 52 HD1 HIS 52 0.487 6.709 10.764 366 HD2 HIS 52 HD2 HIS 52 -1.546 7.039 7.126 367 HE1 HIS 52 HE1 HIS 52 -1.690 5.443 11.028 368 H PHE 53 HN PHE 53 3.721 6.424 6.959 369 HA PHE 53 HA PHE 53 2.813 3.758 6.205 370 1HB PHE 53 HB2 PHE 53 5.471 4.850 7.161 371 2HB PHE 53 HB1 PHE 53 5.207 3.143 6.808 372 HD1 PHE 53 HD2 PHE 53 4.659 6.518 5.272 373 HD2 PHE 53 HD1 PHE 53 5.581 2.372 4.639 374 HE1 PHE 53 HE2 PHE 53 5.005 6.965 2.861 375 HE2 PHE 53 HE1 PHE 53 5.928 2.817 2.224 376 HZ PHE 53 HZ PHE 53 5.640 5.115 1.333 377 H GLY 54 HN GLY 54 1.720 2.564 7.667 378 1HA GLY 54 HA2 GLY 54 2.454 1.341 9.901 379 2HA GLY 54 HA1 GLY 54 2.202 2.944 10.528 380 H LYS 55 HN LYS 55 0.536 1.458 11.699 381 HA LYS 55 HA LYS 55 -1.949 1.093 10.162 382 1HB LYS 55 HB2 LYS 55 -2.617 0.729 12.839 383 2HB LYS 55 HB1 LYS 55 -2.200 -0.548 11.702 384 1HG LYS 55 HG2 LYS 55 0.161 -0.382 12.360 385 2HG LYS 55 HG1 LYS 55 -0.232 0.929 13.473 386 1HD LYS 55 HD2 LYS 55 -1.997 -0.876 14.363 387 2HD LYS 55 HD1 LYS 55 -0.795 -1.990 13.711 388 1HE LYS 55 HE2 LYS 55 0.960 -0.724 15.013 389 2HE LYS 55 HE1 LYS 55 -0.349 0.169 15.788 390 1HZ LYS 55 HZ2 LYS 55 -0.711 -2.687 15.793 391 2HZ LYS 55 HZ1 LYS 55 0.655 -2.173 16.662 392 3HZ LYS 55 HZ3 LYS 55 -0.878 -1.568 17.060 393 H CYS 56 HN CYS 56 -3.887 2.272 10.621 394 HA CYS 56 HA CYS 56 -3.518 5.059 11.081 395 1HB CYS 56 HB2 CYS 56 -5.952 3.280 11.001 396 2HB CYS 56 HB1 CYS 56 -6.090 5.003 11.356 No H/Q in entry = 396 Start of MODEL 44 Raw file had 401 H/Q atoms Start of MODEL 44 1 1H LEU 1 HT3 LEU 1 11.470 12.571 4.075 2 2H LEU 1 HT2 LEU 1 12.096 13.422 5.406 3 3H LEU 1 HT1 LEU 1 10.417 13.306 5.183 4 HA LEU 1 HA LEU 1 10.663 15.357 4.314 5 1HB LEU 1 HB2 LEU 1 13.474 14.464 4.182 6 2HB LEU 1 HB1 LEU 1 13.009 15.602 2.917 7 HG LEU 1 HG LEU 1 13.860 16.707 5.013 8 1HD1 LEU 1 HD13 LEU 1 11.055 17.164 4.000 9 2HD1 LEU 1 HD12 LEU 1 11.760 18.210 5.232 10 3HD1 LEU 1 HD11 LEU 1 12.515 18.086 3.644 11 1HD2 LEU 1 HD23 LEU 1 12.702 14.922 6.477 12 2HD2 LEU 1 HD22 LEU 1 12.617 16.593 7.033 13 3HD2 LEU 1 HD21 LEU 1 11.228 15.860 6.232 14 H ALA 2 HN ALA 2 10.236 16.157 2.167 15 HA ALA 2 HA ALA 2 9.793 15.974 -0.146 16 1HB ALA 2 HB3 ALA 2 11.948 14.218 0.242 17 2HB ALA 2 HB2 ALA 2 10.727 13.260 -0.596 18 3HB ALA 2 HB1 ALA 2 11.305 14.767 -1.305 19 H ALA 3 HN ALA 3 8.677 14.096 -1.644 20 HA ALA 3 HA ALA 3 6.157 13.560 -0.389 21 1HB ALA 3 HB2 ALA 3 6.467 13.805 -2.849 22 2HB ALA 3 HB1 ALA 3 7.334 12.270 -2.870 23 3HB ALA 3 HB3 ALA 3 5.627 12.312 -2.428 24 H VAL 4 HN VAL 4 5.225 11.333 -0.111 25 HA VAL 4 HA VAL 4 7.242 9.232 0.477 26 HB VAL 4 HB VAL 4 5.087 9.789 2.500 27 1HG1 VAL 4 HG11 VAL 4 6.505 7.684 2.476 28 2HG1 VAL 4 HG13 VAL 4 7.899 8.709 2.815 29 3HG1 VAL 4 HG12 VAL 4 6.574 8.610 3.975 30 1HG2 VAL 4 HG23 VAL 4 7.637 11.306 2.057 31 2HG2 VAL 4 HG22 VAL 4 6.067 11.899 2.597 32 3HG2 VAL 4 HG21 VAL 4 7.102 11.004 3.710 33 H SER 5 HN SER 5 6.439 7.785 -1.035 34 HA SER 5 HA SER 5 3.612 6.915 -0.628 35 1HB SER 5 HB2 SER 5 4.426 8.326 -2.842 36 2HB SER 5 HB1 SER 5 4.624 6.662 -3.382 37 HG SER 5 HG SER 5 2.386 8.060 -3.133 38 H VAL 6 HN VAL 6 3.369 4.726 -2.016 39 HA VAL 6 HA VAL 6 5.675 3.031 -1.195 40 HB VAL 6 HB VAL 6 2.830 2.214 -1.799 41 1HG1 VAL 6 HG11 VAL 6 5.284 0.746 -1.385 42 2HG1 VAL 6 HG13 VAL 6 4.138 0.374 -0.098 43 3HG1 VAL 6 HG12 VAL 6 3.682 0.127 -1.784 44 1HG2 VAL 6 HG22 VAL 6 3.845 3.592 0.448 45 2HG2 VAL 6 HG21 VAL 6 2.272 2.807 0.305 46 3HG2 VAL 6 HG23 VAL 6 3.646 1.916 0.962 47 H ASP 7 HN ASP 7 4.957 4.573 -3.768 48 HA ASP 7 HA ASP 7 5.007 4.201 -6.112 49 1HB ASP 7 HB2 ASP 7 7.375 4.102 -5.461 50 2HB ASP 7 HB1 ASP 7 7.218 2.380 -5.113 51 H CYS 8 HN CYS 8 3.050 3.116 -6.595 52 HA CYS 8 HA CYS 8 3.137 0.137 -6.477 53 1HB CYS 8 HB2 CYS 8 0.725 1.888 -7.021 54 2HB CYS 8 HB1 CYS 8 0.728 0.174 -6.602 55 H SER 9 HN SER 9 4.529 1.739 -8.537 56 HA SER 9 HA SER 9 2.940 1.598 -10.962 57 1HB SER 9 HB2 SER 9 5.723 2.330 -10.257 58 2HB SER 9 HB1 SER 9 5.475 1.736 -11.897 59 HG SER 9 HG SER 9 3.752 3.664 -10.774 60 H GLU 10 HN GLU 10 4.218 -0.774 -9.109 61 HA GLU 10 HA GLU 10 4.604 -2.583 -11.463 62 1HB GLU 10 HB2 GLU 10 5.891 -2.600 -8.722 63 2HB GLU 10 HB1 GLU 10 5.911 -4.012 -9.777 64 1HG GLU 10 HG2 GLU 10 7.876 -3.022 -10.464 65 2HG GLU 10 HG1 GLU 10 6.756 -2.202 -11.553 66 H TYR 11 HN TYR 11 2.102 -1.847 -10.150 67 HA TYR 11 HA TYR 11 1.307 -4.506 -9.088 68 1HB TYR 11 HB2 TYR 11 0.627 -1.703 -8.185 69 2HB TYR 11 HB1 TYR 11 -0.405 -3.059 -7.753 70 HD1 TYR 11 HD1 TYR 11 0.458 -4.897 -6.315 71 HD2 TYR 11 HD2 TYR 11 2.873 -1.498 -7.326 72 HE1 TYR 11 HE1 TYR 11 2.105 -5.542 -4.571 73 HE2 TYR 11 HE2 TYR 11 4.509 -2.133 -5.579 74 HH TYR 11 HH TYR 11 4.071 -5.097 -3.653 75 HA PRO 12 HA PRO 12 -0.796 -4.725 -8.177 76 1HB PRO 12 HB2 PRO 12 -2.782 -6.554 -8.709 77 2HB PRO 12 HB1 PRO 12 -3.086 -4.881 -8.229 78 1HG PRO 12 HG2 PRO 12 -3.475 -6.144 -10.868 79 2HG PRO 12 HG1 PRO 12 -4.117 -4.607 -10.267 80 1HD PRO 12 HD2 PRO 12 -1.860 -5.029 -12.002 81 2HD PRO 12 HD1 PRO 12 -2.507 -3.481 -11.489 82 H LYS 13 HN LYS 13 -0.165 -6.761 -7.328 83 HA LYS 13 HA LYS 13 1.276 -8.484 -9.286 84 1HB LYS 13 HB2 LYS 13 1.917 -7.402 -6.714 85 2HB LYS 13 HB1 LYS 13 1.864 -9.157 -6.576 86 1HG LYS 13 HG2 LYS 13 3.306 -9.219 -8.694 87 2HG LYS 13 HG1 LYS 13 3.550 -7.489 -8.450 88 1HD LYS 13 HD2 LYS 13 4.052 -8.511 -5.937 89 2HD LYS 13 HD1 LYS 13 4.705 -9.764 -6.992 90 1HE LYS 13 HE2 LYS 13 5.708 -7.653 -8.277 91 2HE LYS 13 HE1 LYS 13 5.556 -6.916 -6.681 92 1HZ LYS 13 HZ2 LYS 13 6.681 -9.089 -5.899 93 2HZ LYS 13 HZ1 LYS 13 7.188 -9.218 -7.515 94 3HZ LYS 13 HZ3 LYS 13 7.634 -7.865 -6.595 95 HA PRO 14 HA PRO 14 -1.659 -11.674 -8.474 96 1HB PRO 14 HB2 PRO 14 -0.178 -13.785 -9.431 97 2HB PRO 14 HB1 PRO 14 -0.998 -12.605 -10.469 98 1HG PRO 14 HG2 PRO 14 1.906 -12.861 -9.843 99 2HG PRO 14 HG1 PRO 14 1.125 -12.184 -11.280 100 1HD PRO 14 HD2 PRO 14 2.261 -10.698 -9.189 101 2HD PRO 14 HD1 PRO 14 1.163 -10.067 -10.395 102 H ALA 15 HN ALA 15 0.786 -11.057 -6.529 103 HA ALA 15 HA ALA 15 0.071 -13.056 -4.565 104 1HB ALA 15 HB1 ALA 15 1.641 -14.340 -6.070 105 2HB ALA 15 HB3 ALA 15 2.903 -13.186 -5.641 106 3HB ALA 15 HB2 ALA 15 2.189 -14.214 -4.399 107 H CYS 16 HN CYS 16 0.194 -11.919 -2.677 108 HA CYS 16 HA CYS 16 1.939 -9.525 -2.601 109 1HB CYS 16 HB2 CYS 16 -0.271 -10.484 -0.756 110 2HB CYS 16 HB1 CYS 16 0.686 -9.030 -0.476 111 H THR 17 HN THR 17 3.765 -9.417 -1.395 112 HA THR 17 HA THR 17 5.077 -11.666 -0.365 113 HB THR 17 HB THR 17 6.464 -10.060 0.931 114 HG1 THR 17 HG1 THR 17 5.260 -8.483 1.662 115 1HG2 THR 17 HG21 THR 17 5.884 -9.944 -1.905 116 2HG2 THR 17 HG23 THR 17 6.414 -8.369 -1.314 117 3HG2 THR 17 HG22 THR 17 7.436 -9.786 -1.080 118 H LEU 18 HN LEU 18 5.651 -11.794 2.159 119 HA LEU 18 HA LEU 18 3.020 -11.721 3.581 120 1HB LEU 18 HB2 LEU 18 5.278 -13.697 3.579 121 2HB LEU 18 HB1 LEU 18 4.294 -13.530 5.034 122 HG LEU 18 HG LEU 18 3.267 -14.134 2.246 123 1HD1 LEU 18 HD11 LEU 18 4.392 -15.841 4.116 124 2HD1 LEU 18 HD13 LEU 18 2.664 -15.978 4.441 125 3HD1 LEU 18 HD12 LEU 18 3.288 -16.320 2.827 126 1HD2 LEU 18 HD22 LEU 18 1.991 -13.096 4.666 127 2HD2 LEU 18 HD21 LEU 18 1.355 -13.206 3.025 128 3HD2 LEU 18 HD23 LEU 18 1.250 -14.595 4.106 129 H GLU 19 HN GLU 19 5.684 -9.939 3.403 130 HA GLU 19 HA GLU 19 6.667 -9.796 6.092 131 1HB GLU 19 HB2 GLU 19 6.516 -7.332 4.381 132 2HB GLU 19 HB1 GLU 19 7.830 -7.894 5.412 133 1HG GLU 19 HG2 GLU 19 7.038 -8.930 2.684 134 2HG GLU 19 HG1 GLU 19 8.586 -8.251 3.182 135 H TYR 20 HN TYR 20 6.277 -7.281 7.105 136 HA TYR 20 HA TYR 20 3.309 -6.998 7.212 137 1HB TYR 20 HB2 TYR 20 4.232 -8.213 9.225 138 2HB TYR 20 HB1 TYR 20 5.111 -6.736 9.627 139 HD1 TYR 20 HD2 TYR 20 1.699 -7.120 8.142 140 HD2 TYR 20 HD1 TYR 20 4.016 -5.894 11.547 141 HE1 TYR 20 HE2 TYR 20 -0.339 -6.173 9.183 142 HE2 TYR 20 HE1 TYR 20 1.974 -4.947 12.591 143 HH TYR 20 HH TYR 20 -0.360 -5.058 12.491 144 H ARG 21 HN ARG 21 3.651 -5.207 5.739 145 HA ARG 21 HA ARG 21 4.821 -2.785 7.050 146 1HB ARG 21 HB2 ARG 21 4.248 -3.250 4.104 147 2HB ARG 21 HB1 ARG 21 5.075 -1.858 4.803 148 1HG ARG 21 HG2 ARG 21 6.035 -4.728 4.734 149 2HG ARG 21 HG1 ARG 21 6.790 -3.323 3.979 150 1HD ARG 21 HD2 ARG 21 6.871 -2.390 6.430 151 2HD ARG 21 HD1 ARG 21 6.696 -4.086 6.884 152 HE ARG 21 HE ARG 21 8.760 -4.364 5.257 153 1HH1 ARG 21 HH21 ARG 21 8.619 -3.032 8.236 154 2HH1 ARG 21 HH22 ARG 21 10.013 -2.014 8.090 155 1HH2 ARG 21 HH11 ARG 21 10.325 -2.483 4.668 156 2HH2 ARG 21 HH12 ARG 21 10.978 -1.704 6.069 157 HA PRO 22 HA PRO 22 0.275 -2.281 7.152 158 1HB PRO 22 HB2 PRO 22 0.311 -0.809 9.489 159 2HB PRO 22 HB1 PRO 22 0.218 -2.586 9.423 160 1HG PRO 22 HG2 PRO 22 2.571 -0.842 10.054 161 2HG PRO 22 HG1 PRO 22 2.184 -2.466 10.648 162 1HD PRO 22 HD2 PRO 22 4.061 -1.923 8.653 163 2HD PRO 22 HD1 PRO 22 3.268 -3.495 8.892 164 H LEU 23 HN LEU 23 0.204 -0.824 5.318 165 HA LEU 23 HA LEU 23 1.125 1.950 5.883 166 1HB LEU 23 HB2 LEU 23 -0.061 1.075 3.268 167 2HB LEU 23 HB1 LEU 23 1.198 2.271 3.576 168 HG LEU 23 HG LEU 23 1.741 -0.595 4.265 169 1HD1 LEU 23 HD11 LEU 23 1.341 0.530 1.564 170 2HD1 LEU 23 HD13 LEU 23 2.781 -0.459 1.796 171 3HD1 LEU 23 HD12 LEU 23 1.187 -1.134 2.132 172 1HD2 LEU 23 HD22 LEU 23 3.261 1.408 4.768 173 2HD2 LEU 23 HD21 LEU 23 3.999 0.045 3.926 174 3HD2 LEU 23 HD23 LEU 23 3.532 1.489 3.027 175 H CYS 24 HN CYS 24 -0.369 3.336 6.642 176 HA CYS 24 HA CYS 24 -3.216 2.617 6.510 177 1HB CYS 24 HB2 CYS 24 -1.687 4.897 7.770 178 2HB CYS 24 HB1 CYS 24 -3.432 4.825 7.803 179 H GLY 25 HN GLY 25 -4.268 3.030 4.654 180 1HA GLY 25 HA2 GLY 25 -3.371 4.642 2.573 181 2HA GLY 25 HA1 GLY 25 -5.033 4.236 2.800 182 H SER 26 HN SER 26 -5.473 6.441 1.971 183 HA SER 26 HA SER 26 -4.882 8.631 3.886 184 1HB SER 26 HB2 SER 26 -6.262 9.950 2.136 185 2HB SER 26 HB1 SER 26 -4.682 9.364 1.634 186 HG SER 26 HG SER 26 -7.005 7.799 1.291 187 H ASP 27 HN ASP 27 -7.285 6.286 3.311 188 HA ASP 27 HA ASP 27 -9.383 7.952 4.618 189 1HB ASP 27 HB2 ASP 27 -10.980 6.320 3.813 190 2HB ASP 27 HB1 ASP 27 -9.930 6.767 2.467 191 H ASN 28 HN ASN 28 -6.955 6.193 5.696 192 HA ASN 28 HA ASN 28 -6.615 5.290 7.853 193 1HB ASN 28 HB2 ASN 28 -8.737 6.618 8.463 194 2HB ASN 28 HB1 ASN 28 -9.607 5.108 8.195 195 1HD2 ASN 28 HD22 ASN 28 -8.912 4.246 11.545 196 2HD2 ASN 28 HD21 ASN 28 -10.092 4.498 10.352 197 H LYS 29 HN LYS 29 -6.900 3.741 5.382 198 HA LYS 29 HA LYS 29 -8.150 1.234 6.411 199 1HB LYS 29 HB2 LYS 29 -8.373 2.371 3.939 200 2HB LYS 29 HB1 LYS 29 -7.025 1.261 3.673 201 1HG LYS 29 HG2 LYS 29 -8.438 -0.542 4.770 202 2HG LYS 29 HG1 LYS 29 -9.793 0.583 4.693 203 1HD LYS 29 HD2 LYS 29 -9.706 0.662 2.298 204 2HD LYS 29 HD1 LYS 29 -8.160 -0.188 2.266 205 1HE LYS 29 HE2 LYS 29 -10.576 -1.473 3.523 206 2HE LYS 29 HE1 LYS 29 -10.331 -1.548 1.778 207 1HZ LYS 29 HZ1 LYS 29 -7.929 -2.150 3.162 208 2HZ LYS 29 HZ3 LYS 29 -9.180 -3.166 3.690 209 3HZ LYS 29 HZ2 LYS 29 -8.785 -3.095 2.039 210 H THR 30 HN THR 30 -6.681 0.075 7.586 211 HA THR 30 HA THR 30 -3.823 0.302 7.082 212 HB THR 30 HB THR 30 -5.236 -1.729 8.822 213 HG1 THR 30 HG1 THR 30 -5.527 -0.194 10.219 214 1HG2 THR 30 HG23 THR 30 -2.430 -0.592 8.739 215 2HG2 THR 30 HG22 THR 30 -3.047 -1.584 10.062 216 3HG2 THR 30 HG21 THR 30 -2.911 -2.262 8.439 217 H TYR 31 HN TYR 31 -2.665 -0.871 5.684 218 HA TYR 31 HA TYR 31 -3.832 -3.421 4.635 219 1HB TYR 31 HB2 TYR 31 -2.089 -1.289 3.432 220 2HB TYR 31 HB1 TYR 31 -1.972 -2.938 2.821 221 HD1 TYR 31 HD2 TYR 31 -3.897 -4.036 1.751 222 HD2 TYR 31 HD1 TYR 31 -4.122 0.015 3.160 223 HE1 TYR 31 HE2 TYR 31 -5.997 -3.709 0.474 224 HE2 TYR 31 HE1 TYR 31 -6.224 0.342 1.886 225 HH TYR 31 HH TYR 31 -7.625 -0.542 0.398 226 H GLY 32 HN GLY 32 -2.843 -5.224 5.437 227 1HA GLY 32 HA2 GLY 32 -0.945 -5.399 7.348 228 2HA GLY 32 HA1 GLY 32 -1.032 -6.629 6.103 229 H ASN 33 HN ASN 33 0.041 -5.667 3.918 230 HA ASN 33 HA ASN 33 2.517 -4.243 4.723 231 1HB ASN 33 HB2 ASN 33 3.963 -5.678 3.528 232 2HB ASN 33 HB1 ASN 33 2.929 -6.733 4.459 233 1HD2 ASN 33 HD22 ASN 33 1.679 -8.334 1.638 234 2HD2 ASN 33 HD21 ASN 33 1.831 -8.293 3.320 235 H LYS 34 HN LYS 34 3.669 -4.394 2.172 236 HA LYS 34 HA LYS 34 2.405 -2.127 0.976 237 1HB LYS 34 HB2 LYS 34 4.156 -2.495 -0.777 238 2HB LYS 34 HB1 LYS 34 4.772 -2.316 0.848 239 1HG LYS 34 HG2 LYS 34 5.871 -4.246 0.511 240 2HG LYS 34 HG1 LYS 34 4.316 -5.069 0.566 241 1HD LYS 34 HD2 LYS 34 5.099 -5.751 -1.512 242 2HD LYS 34 HD1 LYS 34 4.158 -4.326 -1.946 243 1HE LYS 34 HE2 LYS 34 7.154 -4.585 -1.702 244 2HE LYS 34 HE1 LYS 34 6.210 -4.041 -3.089 245 1HZ LYS 34 HZ2 LYS 34 6.411 -2.605 -0.496 246 2HZ LYS 34 HZ1 LYS 34 7.273 -2.202 -1.902 247 3HZ LYS 34 HZ3 LYS 34 5.583 -2.071 -1.880 248 H CYS 35 HN CYS 35 2.980 -5.366 -0.592 249 HA CYS 35 HA CYS 35 1.509 -4.950 -2.877 250 1HB CYS 35 HB2 CYS 35 2.649 -7.074 -2.431 251 2HB CYS 35 HB1 CYS 35 1.454 -7.469 -1.194 252 H ASN 36 HN ASN 36 0.243 -5.237 0.353 253 HA ASN 36 HA ASN 36 -2.511 -5.660 -0.527 254 1HB ASN 36 HB2 ASN 36 -1.787 -4.627 2.194 255 2HB ASN 36 HB1 ASN 36 -3.054 -5.766 1.737 256 1HD2 ASN 36 HD22 ASN 36 -0.941 -8.580 1.992 257 2HD2 ASN 36 HD21 ASN 36 -2.490 -7.998 1.674 258 H PHE 37 HN PHE 37 -0.576 -2.931 0.709 259 HA PHE 37 HA PHE 37 -2.729 -1.014 0.610 260 1HB PHE 37 HB2 PHE 37 -0.583 -0.678 1.852 261 2HB PHE 37 HB1 PHE 37 0.236 -0.455 0.437 262 HD1 PHE 37 HD1 PHE 37 -3.037 0.819 1.665 263 HD2 PHE 37 HD2 PHE 37 0.760 1.589 -0.113 264 HE1 PHE 37 HE1 PHE 37 -3.678 3.202 1.383 265 HE2 PHE 37 HE2 PHE 37 0.147 3.979 -0.427 266 HZ PHE 37 HZ PHE 37 -2.084 4.793 0.325 267 H CYS 38 HN CYS 38 -0.062 -1.708 -1.546 268 HA CYS 38 HA CYS 38 -0.733 0.202 -3.564 269 1HB CYS 38 HB2 CYS 38 1.000 -2.248 -3.477 270 2HB CYS 38 HB1 CYS 38 0.592 -1.559 -5.046 271 H ASN 39 HN ASN 39 -1.763 -3.155 -3.035 272 HA ASN 39 HA ASN 39 -3.034 -3.508 -5.560 273 1HB ASN 39 HB2 ASN 39 -3.418 -4.668 -2.820 274 2HB ASN 39 HB1 ASN 39 -4.677 -4.940 -4.026 275 1HD2 ASN 39 HD22 ASN 39 -1.885 -7.548 -4.237 276 2HD2 ASN 39 HD21 ASN 39 -2.715 -6.928 -2.893 277 H ALA 40 HN ALA 40 -4.160 -2.064 -2.511 278 HA ALA 40 HA ALA 40 -6.806 -1.408 -3.413 279 1HB ALA 40 HB1 ALA 40 -5.465 -1.189 -1.037 280 2HB ALA 40 HB3 ALA 40 -5.495 0.493 -1.560 281 3HB ALA 40 HB2 ALA 40 -7.005 -0.398 -1.372 282 H VAL 41 HN VAL 41 -3.659 -0.010 -3.902 283 HA VAL 41 HA VAL 41 -4.582 2.566 -4.902 284 HB VAL 41 HB VAL 41 -1.949 1.073 -5.052 285 1HG1 VAL 41 HG12 VAL 41 -2.830 3.109 -6.812 286 2HG1 VAL 41 HG11 VAL 41 -1.711 3.872 -5.687 287 3HG1 VAL 41 HG13 VAL 41 -1.195 2.477 -6.635 288 1HG2 VAL 41 HG22 VAL 41 -3.198 2.740 -3.112 289 2HG2 VAL 41 HG21 VAL 41 -1.572 2.061 -3.069 290 3HG2 VAL 41 HG23 VAL 41 -1.848 3.645 -3.793 291 H VAL 42 HN VAL 42 -3.921 -0.600 -6.230 292 HA VAL 42 HA VAL 42 -4.106 0.360 -9.009 293 HB VAL 42 HB VAL 42 -3.427 -1.815 -9.633 294 1HG1 VAL 42 HG11 VAL 42 -2.051 -0.417 -7.664 295 2HG1 VAL 42 HG13 VAL 42 -2.077 -2.075 -7.062 296 3HG1 VAL 42 HG12 VAL 42 -1.400 -1.725 -8.652 297 1HG2 VAL 42 HG21 VAL 42 -5.081 -2.599 -7.409 298 2HG2 VAL 42 HG23 VAL 42 -4.463 -3.591 -8.726 299 3HG2 VAL 42 HG22 VAL 42 -3.501 -3.359 -7.272 300 H GLU 43 HN GLU 43 -6.261 -0.858 -6.607 301 HA GLU 43 HA GLU 43 -8.221 -1.801 -8.584 302 1HB GLU 43 HB2 GLU 43 -9.562 -2.095 -6.396 303 2HB GLU 43 HB1 GLU 43 -8.212 -3.151 -6.640 304 1HG GLU 43 HG2 GLU 43 -7.177 -2.338 -4.855 305 2HG GLU 43 HG1 GLU 43 -7.473 -0.670 -5.349 306 H SER 44 HN SER 44 -7.295 1.081 -7.091 307 HA SER 44 HA SER 44 -10.024 2.254 -7.449 308 1HB SER 44 HB2 SER 44 -9.309 4.017 -5.920 309 2HB SER 44 HB1 SER 44 -9.005 2.451 -5.173 310 HG SER 44 HG SER 44 -7.062 3.259 -4.970 311 H ASN 45 HN ASN 45 -7.903 1.750 -9.550 312 HA ASN 45 HA ASN 45 -7.115 2.896 -11.440 313 1HB ASN 45 HB2 ASN 45 -9.202 4.724 -10.339 314 2HB ASN 45 HB1 ASN 45 -8.055 5.415 -11.478 315 1HD2 ASN 45 HD22 ASN 45 -9.070 2.851 -13.984 316 2HD2 ASN 45 HD21 ASN 45 -7.616 3.257 -13.214 317 H GLY 46 HN GLY 46 -6.049 3.237 -8.522 318 1HA GLY 46 HA2 GLY 46 -4.066 4.144 -7.680 319 2HA GLY 46 HA1 GLY 46 -3.765 4.881 -9.242 320 H THR 47 HN THR 47 -6.799 5.443 -7.664 321 HA THR 47 HA THR 47 -6.101 8.299 -7.360 322 HB THR 47 HB THR 47 -8.466 8.666 -7.084 323 HG1 THR 47 HG1 THR 47 -9.867 6.897 -6.823 324 1HG2 THR 47 HG22 THR 47 -7.744 8.163 -9.387 325 2HG2 THR 47 HG21 THR 47 -8.036 6.448 -9.105 326 3HG2 THR 47 HG23 THR 47 -9.384 7.583 -9.099 327 H LEU 48 HN LEU 48 -5.986 5.501 -5.515 328 HA LEU 48 HA LEU 48 -6.774 6.657 -2.966 329 1HB LEU 48 HB2 LEU 48 -7.169 4.351 -3.083 330 2HB LEU 48 HB1 LEU 48 -5.663 4.037 -3.940 331 HG LEU 48 HG LEU 48 -4.528 4.850 -1.718 332 1HD1 LEU 48 HD12 LEU 48 -7.196 5.208 -1.044 333 2HD1 LEU 48 HD11 LEU 48 -6.751 3.705 -0.238 334 3HD1 LEU 48 HD13 LEU 48 -5.835 5.179 0.076 335 1HD2 LEU 48 HD22 LEU 48 -5.196 2.378 -2.781 336 2HD2 LEU 48 HD21 LEU 48 -4.099 2.649 -1.426 337 3HD2 LEU 48 HD23 LEU 48 -5.799 2.285 -1.126 338 H THR 49 HN THR 49 -5.438 7.719 -1.618 339 HA THR 49 HA THR 49 -2.489 7.522 -2.073 340 HB THR 49 HB THR 49 -2.238 9.804 -1.901 341 HG1 THR 49 HG1 THR 49 -2.971 10.692 -0.169 342 1HG2 THR 49 HG23 THR 49 -4.311 9.144 -3.516 343 2HG2 THR 49 HG22 THR 49 -5.122 10.261 -2.417 344 3HG2 THR 49 HG21 THR 49 -3.716 10.795 -3.337 345 H LEU 50 HN LEU 50 -1.257 7.686 0.017 346 HA LEU 50 HA LEU 50 -3.027 6.748 2.187 347 1HB LEU 50 HB2 LEU 50 -1.496 5.145 2.543 348 2HB LEU 50 HB1 LEU 50 -0.656 5.710 1.110 349 HG LEU 50 HG LEU 50 -0.006 7.295 3.500 350 1HD1 LEU 50 HD12 LEU 50 -0.227 4.450 3.723 351 2HD1 LEU 50 HD11 LEU 50 1.470 4.925 3.820 352 3HD1 LEU 50 HD13 LEU 50 0.294 5.620 4.937 353 1HD2 LEU 50 HD22 LEU 50 1.129 7.062 1.142 354 2HD2 LEU 50 HD21 LEU 50 2.141 7.205 2.579 355 3HD2 LEU 50 HD23 LEU 50 1.863 5.623 1.851 356 H SER 51 HN SER 51 -2.100 7.345 4.467 357 HA SER 51 HA SER 51 -1.620 10.235 4.436 358 1HB SER 51 HB2 SER 51 -2.829 10.246 6.376 359 2HB SER 51 HB1 SER 51 -3.729 9.108 5.500 360 HG SER 51 HG SER 51 -3.343 8.378 7.559 361 H HIS 52 HN HIS 52 -0.906 7.360 6.439 362 HA HIS 52 HA HIS 52 1.856 8.403 6.833 363 1HB HIS 52 HB2 HIS 52 1.734 8.019 9.239 364 2HB HIS 52 HB1 HIS 52 0.446 9.124 8.761 365 HD1 HIS 52 HD1 HIS 52 0.818 6.464 10.970 366 HD2 HIS 52 HD2 HIS 52 -1.942 7.135 7.939 367 HE1 HIS 52 HE1 HIS 52 -1.210 5.028 11.471 368 H PHE 53 HN PHE 53 3.406 6.812 6.887 369 HA PHE 53 HA PHE 53 2.647 4.104 6.162 370 1HB PHE 53 HB2 PHE 53 5.282 5.413 6.859 371 2HB PHE 53 HB1 PHE 53 5.149 3.693 6.488 372 HD1 PHE 53 HD2 PHE 53 4.351 7.084 5.141 373 HD2 PHE 53 HD1 PHE 53 5.086 2.946 4.255 374 HE1 PHE 53 HE2 PHE 53 4.358 7.606 2.721 375 HE2 PHE 53 HE1 PHE 53 5.098 3.468 1.830 376 HZ PHE 53 HZ PHE 53 4.734 5.798 1.062 377 H GLY 54 HN GLY 54 1.911 2.669 7.654 378 1HA GLY 54 HA2 GLY 54 2.984 1.440 9.709 379 2HA GLY 54 HA1 GLY 54 2.696 2.989 10.471 380 H LYS 55 HN LYS 55 1.344 1.266 11.738 381 HA LYS 55 HA LYS 55 -1.271 0.707 10.525 382 1HB LYS 55 HB2 LYS 55 -1.562 0.295 13.277 383 2HB LYS 55 HB1 LYS 55 -1.208 -0.944 12.078 384 1HG LYS 55 HG2 LYS 55 1.200 -0.603 12.412 385 2HG LYS 55 HG1 LYS 55 0.868 0.681 13.576 386 1HD LYS 55 HD2 LYS 55 -0.298 -2.070 13.963 387 2HD LYS 55 HD1 LYS 55 1.349 -1.712 14.485 388 1HE LYS 55 HE2 LYS 55 -0.817 0.199 15.259 389 2HE LYS 55 HE1 LYS 55 -0.714 -1.336 16.123 390 1HZ LYS 55 HZ3 LYS 55 1.570 0.521 15.743 391 2HZ LYS 55 HZ2 LYS 55 0.602 0.473 17.139 392 3HZ LYS 55 HZ1 LYS 55 1.539 -0.876 16.705 393 H CYS 56 HN CYS 56 -3.190 1.668 11.101 394 HA CYS 56 HA CYS 56 -2.975 4.483 11.729 395 1HB CYS 56 HB2 CYS 56 -5.613 3.087 11.590 396 2HB CYS 56 HB1 CYS 56 -5.139 4.654 10.942 No H/Q in entry = 396 Start of MODEL 45 Raw file had 401 H/Q atoms Start of MODEL 45 1 1H LEU 1 HT2 LEU 1 6.768 19.652 -1.085 2 2H LEU 1 HT1 LEU 1 8.279 19.846 -1.838 3 3H LEU 1 HT3 LEU 1 6.856 20.191 -2.693 4 HA LEU 1 HA LEU 1 6.311 17.995 -2.997 5 1HB LEU 1 HB2 LEU 1 8.869 18.811 -3.685 6 2HB LEU 1 HB1 LEU 1 9.153 17.282 -2.853 7 HG LEU 1 HG LEU 1 6.870 16.979 -4.560 8 1HD1 LEU 1 HD13 LEU 1 8.565 18.907 -5.613 9 2HD1 LEU 1 HD12 LEU 1 9.119 17.420 -6.382 10 3HD1 LEU 1 HD11 LEU 1 7.435 17.917 -6.538 11 1HD2 LEU 1 HD22 LEU 1 9.666 15.851 -4.402 12 2HD2 LEU 1 HD21 LEU 1 8.144 15.075 -3.963 13 3HD2 LEU 1 HD23 LEU 1 8.543 15.336 -5.661 14 H ALA 2 HN ALA 2 5.629 17.981 -0.476 15 HA ALA 2 HA ALA 2 7.308 15.953 0.928 16 1HB ALA 2 HB1 ALA 2 5.949 18.290 1.820 17 2HB ALA 2 HB3 ALA 2 5.131 16.904 2.540 18 3HB ALA 2 HB2 ALA 2 6.861 17.135 2.791 19 H ALA 3 HN ALA 3 6.078 14.696 -1.028 20 HA ALA 3 HA ALA 3 3.415 13.774 -0.097 21 1HB ALA 3 HB2 ALA 3 3.780 14.329 -2.517 22 2HB ALA 3 HB1 ALA 3 4.942 13.006 -2.603 23 3HB ALA 3 HB3 ALA 3 3.245 12.668 -2.259 24 H VAL 4 HN VAL 4 3.063 11.341 -0.166 25 HA VAL 4 HA VAL 4 5.520 9.791 0.455 26 HB VAL 4 HB VAL 4 4.226 8.786 2.431 27 1HG1 VAL 4 HG12 VAL 4 6.002 10.876 2.262 28 2HG1 VAL 4 HG11 VAL 4 4.668 11.607 3.155 29 3HG1 VAL 4 HG13 VAL 4 5.450 10.152 3.773 30 1HG2 VAL 4 HG21 VAL 4 2.087 10.027 1.532 31 2HG2 VAL 4 HG23 VAL 4 2.347 9.896 3.272 32 3HG2 VAL 4 HG22 VAL 4 2.737 11.398 2.433 33 H SER 5 HN SER 5 5.382 8.224 -1.076 34 HA SER 5 HA SER 5 2.758 6.819 -1.371 35 1HB SER 5 HB2 SER 5 3.108 6.596 -3.709 36 2HB SER 5 HB1 SER 5 3.536 8.268 -3.355 37 HG SER 5 HG SER 5 5.138 7.277 -4.615 38 H VAL 6 HN VAL 6 3.251 4.554 -2.486 39 HA VAL 6 HA VAL 6 5.690 3.424 -1.194 40 HB VAL 6 HB VAL 6 3.060 1.983 -1.509 41 1HG1 VAL 6 HG11 VAL 6 5.570 1.448 0.108 42 2HG1 VAL 6 HG13 VAL 6 4.083 0.509 0.245 43 3HG1 VAL 6 HG12 VAL 6 4.986 0.516 -1.270 44 1HG2 VAL 6 HG22 VAL 6 4.161 3.500 0.876 45 2HG2 VAL 6 HG21 VAL 6 2.688 3.873 -0.018 46 3HG2 VAL 6 HG23 VAL 6 2.784 2.401 0.950 47 H ASP 7 HN ASP 7 4.639 4.225 -4.004 48 HA ASP 7 HA ASP 7 5.003 3.501 -6.207 49 1HB ASP 7 HB2 ASP 7 7.312 3.254 -5.415 50 2HB ASP 7 HB1 ASP 7 6.937 1.651 -4.782 51 H CYS 8 HN CYS 8 3.514 2.334 -7.307 52 HA CYS 8 HA CYS 8 3.187 -0.541 -6.700 53 1HB CYS 8 HB2 CYS 8 0.761 1.262 -6.802 54 2HB CYS 8 HB1 CYS 8 0.828 -0.435 -6.328 55 H SER 9 HN SER 9 4.394 0.403 -8.940 56 HA SER 9 HA SER 9 2.375 0.674 -11.078 57 1HB SER 9 HB2 SER 9 4.910 1.695 -10.768 58 2HB SER 9 HB1 SER 9 5.192 0.345 -11.863 59 HG SER 9 HG SER 9 3.352 1.225 -13.079 60 H GLU 10 HN GLU 10 3.069 -1.880 -9.423 61 HA GLU 10 HA GLU 10 3.336 -3.662 -11.814 62 1HB GLU 10 HB2 GLU 10 4.496 -5.285 -10.327 63 2HB GLU 10 HB1 GLU 10 5.378 -3.765 -10.468 64 1HG GLU 10 HG2 GLU 10 3.391 -3.905 -8.271 65 2HG GLU 10 HG1 GLU 10 4.822 -4.921 -8.087 66 H TYR 11 HN TYR 11 1.361 -2.654 -9.312 67 HA TYR 11 HA TYR 11 0.108 -5.206 -8.753 68 1HB TYR 11 HB2 TYR 11 -0.635 -2.363 -8.021 69 2HB TYR 11 HB1 TYR 11 -1.422 -3.804 -7.374 70 HD1 TYR 11 HD2 TYR 11 1.758 -1.916 -7.534 71 HD2 TYR 11 HD1 TYR 11 -0.326 -5.214 -5.737 72 HE1 TYR 11 HE2 TYR 11 3.587 -2.169 -5.882 73 HE2 TYR 11 HE1 TYR 11 1.509 -5.465 -4.082 74 HH TYR 11 HH TYR 11 3.648 -4.872 -3.614 75 HA PRO 12 HA PRO 12 -2.047 -5.442 -7.933 76 1HB PRO 12 HB2 PRO 12 -3.613 -7.577 -8.703 77 2HB PRO 12 HB1 PRO 12 -4.267 -5.988 -8.270 78 1HG PRO 12 HG2 PRO 12 -3.928 -7.205 -10.981 79 2HG PRO 12 HG1 PRO 12 -5.125 -6.025 -10.423 80 1HD PRO 12 HD2 PRO 12 -2.828 -5.405 -11.919 81 2HD PRO 12 HD1 PRO 12 -3.808 -4.261 -11.038 82 H LYS 13 HN LYS 13 -1.375 -7.598 -7.115 83 HA LYS 13 HA LYS 13 0.553 -8.950 -8.965 84 1HB LYS 13 HB2 LYS 13 0.924 -7.698 -6.416 85 2HB LYS 13 HB1 LYS 13 1.200 -9.427 -6.233 86 1HG LYS 13 HG2 LYS 13 2.631 -9.202 -8.396 87 2HG LYS 13 HG1 LYS 13 2.624 -7.475 -8.031 88 1HD LYS 13 HD2 LYS 13 3.968 -7.717 -6.197 89 2HD LYS 13 HD1 LYS 13 3.263 -9.275 -5.760 90 1HE LYS 13 HE2 LYS 13 5.444 -9.836 -6.462 91 2HE LYS 13 HE1 LYS 13 4.452 -10.173 -7.882 92 1HZ LYS 13 HZ2 LYS 13 5.068 -7.552 -8.164 93 2HZ LYS 13 HZ1 LYS 13 6.498 -8.194 -7.508 94 3HZ LYS 13 HZ3 LYS 13 5.863 -8.835 -8.943 95 HA PRO 14 HA PRO 14 -1.733 -12.624 -8.071 96 1HB PRO 14 HB2 PRO 14 0.149 -14.442 -8.904 97 2HB PRO 14 HB1 PRO 14 -0.854 -13.488 -10.010 98 1HG PRO 14 HG2 PRO 14 2.029 -13.153 -9.326 99 2HG PRO 14 HG1 PRO 14 1.166 -12.692 -10.802 100 1HD PRO 14 HD2 PRO 14 1.946 -10.940 -8.752 101 2HD PRO 14 HD1 PRO 14 0.783 -10.577 -10.005 102 H ALA 15 HN ALA 15 0.491 -11.464 -6.111 103 HA ALA 15 HA ALA 15 0.083 -13.349 -4.012 104 1HB ALA 15 HB1 ALA 15 1.777 -14.509 -5.665 105 2HB ALA 15 HB3 ALA 15 2.945 -13.419 -4.919 106 3HB ALA 15 HB2 ALA 15 2.063 -14.580 -3.926 107 H CYS 16 HN CYS 16 0.249 -12.069 -2.222 108 HA CYS 16 HA CYS 16 1.670 -9.513 -2.405 109 1HB CYS 16 HB2 CYS 16 -0.443 -10.549 -0.811 110 2HB CYS 16 HB1 CYS 16 0.868 -10.134 0.290 111 H THR 17 HN THR 17 3.582 -8.986 -1.309 112 HA THR 17 HA THR 17 5.511 -11.009 -0.892 113 HB THR 17 HB THR 17 6.415 -9.024 0.739 114 HG1 THR 17 HG1 THR 17 4.293 -8.002 0.272 115 1HG2 THR 17 HG21 THR 17 7.107 -10.009 -1.655 116 2HG2 THR 17 HG23 THR 17 6.488 -8.444 -2.181 117 3HG2 THR 17 HG22 THR 17 7.811 -8.523 -1.017 118 H LEU 18 HN LEU 18 6.611 -10.656 1.644 119 HA LEU 18 HA LEU 18 4.406 -11.639 3.403 120 1HB LEU 18 HB2 LEU 18 7.308 -12.524 3.393 121 2HB LEU 18 HB1 LEU 18 6.050 -13.122 4.479 122 HG LEU 18 HG LEU 18 4.850 -13.481 2.054 123 1HD1 LEU 18 HD11 LEU 18 7.787 -13.392 1.656 124 2HD1 LEU 18 HD13 LEU 18 6.959 -14.774 0.937 125 3HD1 LEU 18 HD12 LEU 18 6.484 -13.134 0.495 126 1HD2 LEU 18 HD22 LEU 18 5.185 -15.085 3.998 127 2HD2 LEU 18 HD21 LEU 18 5.271 -15.825 2.398 128 3HD2 LEU 18 HD23 LEU 18 6.752 -15.487 3.294 129 H GLU 19 HN GLU 19 7.282 -9.636 3.128 130 HA GLU 19 HA GLU 19 7.829 -8.998 5.785 131 1HB GLU 19 HB2 GLU 19 8.425 -6.722 4.979 132 2HB GLU 19 HB1 GLU 19 9.054 -7.979 3.914 133 1HG GLU 19 HG2 GLU 19 6.336 -7.064 3.231 134 2HG GLU 19 HG1 GLU 19 7.582 -5.828 3.064 135 H TYR 20 HN TYR 20 6.969 -7.239 7.183 136 HA TYR 20 HA TYR 20 4.048 -6.901 6.700 137 1HB TYR 20 HB2 TYR 20 4.784 -8.083 8.805 138 2HB TYR 20 HB1 TYR 20 5.513 -6.563 9.327 139 HD1 TYR 20 HD2 TYR 20 2.341 -7.031 7.403 140 HD2 TYR 20 HD1 TYR 20 4.132 -5.930 11.153 141 HE1 TYR 20 HE2 TYR 20 0.140 -6.240 8.219 142 HE2 TYR 20 HE1 TYR 20 1.927 -5.143 11.970 143 HH TYR 20 HH TYR 20 -1.015 -5.731 10.175 144 H ARG 21 HN ARG 21 3.473 -4.959 5.980 145 HA ARG 21 HA ARG 21 4.756 -2.534 7.124 146 1HB ARG 21 HB2 ARG 21 4.505 -3.199 4.180 147 2HB ARG 21 HB1 ARG 21 4.752 -1.553 4.767 148 1HG ARG 21 HG2 ARG 21 6.797 -2.353 5.976 149 2HG ARG 21 HG1 ARG 21 6.580 -3.929 5.216 150 1HD ARG 21 HD2 ARG 21 7.553 -3.203 3.322 151 2HD ARG 21 HD1 ARG 21 6.423 -1.852 3.220 152 HE ARG 21 HE ARG 21 8.025 -0.690 4.870 153 1HH1 ARG 21 HH11 ARG 21 9.993 -2.833 5.240 154 2HH1 ARG 21 HH12 ARG 21 11.190 -2.486 4.038 155 1HH2 ARG 21 HH21 ARG 21 9.126 -0.386 2.204 156 2HH2 ARG 21 HH22 ARG 21 10.701 -1.099 2.321 157 HA PRO 22 HA PRO 22 0.184 -2.372 7.054 158 1HB PRO 22 HB2 PRO 22 0.035 -0.995 9.450 159 2HB PRO 22 HB1 PRO 22 0.047 -2.775 9.310 160 1HG PRO 22 HG2 PRO 22 2.265 -0.925 10.110 161 2HG PRO 22 HG1 PRO 22 1.955 -2.594 10.623 162 1HD PRO 22 HD2 PRO 22 3.875 -1.859 8.739 163 2HD PRO 22 HD1 PRO 22 3.164 -3.483 8.869 164 H LEU 23 HN LEU 23 0.043 -0.818 5.309 165 HA LEU 23 HA LEU 23 0.814 1.959 6.068 166 1HB LEU 23 HB2 LEU 23 -0.265 1.163 3.381 167 2HB LEU 23 HB1 LEU 23 0.883 2.440 3.784 168 HG LEU 23 HG LEU 23 1.618 -0.418 4.325 169 1HD1 LEU 23 HD12 LEU 23 1.182 0.844 1.710 170 2HD1 LEU 23 HD11 LEU 23 2.754 0.070 1.909 171 3HD1 LEU 23 HD13 LEU 23 1.278 -0.864 2.143 172 1HD2 LEU 23 HD21 LEU 23 2.871 1.888 4.878 173 2HD2 LEU 23 HD23 LEU 23 3.754 0.422 4.450 174 3HD2 LEU 23 HD22 LEU 23 3.449 1.657 3.228 175 H CYS 24 HN CYS 24 -0.792 3.061 7.065 176 HA CYS 24 HA CYS 24 -3.593 2.302 6.657 177 1HB CYS 24 HB2 CYS 24 -2.111 3.897 8.553 178 2HB CYS 24 HB1 CYS 24 -3.436 4.852 7.911 179 H GLY 25 HN GLY 25 -4.469 2.835 4.728 180 1HA GLY 25 HA2 GLY 25 -3.453 4.657 2.900 181 2HA GLY 25 HA1 GLY 25 -5.118 4.189 2.926 182 H SER 26 HN SER 26 -5.519 6.450 2.245 183 HA SER 26 HA SER 26 -5.174 8.474 4.378 184 1HB SER 26 HB2 SER 26 -4.844 9.174 2.050 185 2HB SER 26 HB1 SER 26 -6.463 8.629 1.636 186 HG SER 26 HG SER 26 -7.240 10.401 2.448 187 H ASP 27 HN ASP 27 -7.388 6.068 3.557 188 HA ASP 27 HA ASP 27 -9.694 7.542 4.730 189 1HB ASP 27 HB2 ASP 27 -10.983 5.498 3.959 190 2HB ASP 27 HB1 ASP 27 -10.240 6.434 2.661 191 H ASN 28 HN ASN 28 -7.174 5.875 5.885 192 HA ASN 28 HA ASN 28 -6.847 4.987 8.045 193 1HB ASN 28 HB2 ASN 28 -9.819 4.668 8.401 194 2HB ASN 28 HB1 ASN 28 -8.581 4.952 9.624 195 1HD2 ASN 28 HD22 ASN 28 -8.279 8.474 8.293 196 2HD2 ASN 28 HD21 ASN 28 -7.226 7.142 8.295 197 H LYS 29 HN LYS 29 -7.240 3.478 5.496 198 HA LYS 29 HA LYS 29 -8.312 0.909 6.560 199 1HB LYS 29 HB2 LYS 29 -8.658 2.083 4.100 200 2HB LYS 29 HB1 LYS 29 -7.329 0.966 3.784 201 1HG LYS 29 HG2 LYS 29 -9.590 -0.091 5.401 202 2HG LYS 29 HG1 LYS 29 -9.912 0.200 3.693 203 1HD LYS 29 HD2 LYS 29 -8.271 -1.329 2.990 204 2HD LYS 29 HD1 LYS 29 -7.430 -1.278 4.539 205 1HE LYS 29 HE2 LYS 29 -8.582 -3.366 4.516 206 2HE LYS 29 HE1 LYS 29 -9.542 -2.312 5.555 207 1HZ LYS 29 HZ3 LYS 29 -10.459 -1.887 2.990 208 2HZ LYS 29 HZ2 LYS 29 -10.269 -3.571 3.120 209 3HZ LYS 29 HZ1 LYS 29 -11.248 -2.736 4.229 210 H THR 30 HN THR 30 -6.718 -0.084 7.707 211 HA THR 30 HA THR 30 -3.909 0.229 7.076 212 HB THR 30 HB THR 30 -5.380 -1.656 8.932 213 HG1 THR 30 HG1 THR 30 -4.173 -0.202 10.422 214 1HG2 THR 30 HG22 THR 30 -2.499 -1.433 8.175 215 2HG2 THR 30 HG21 THR 30 -2.890 -1.735 9.869 216 3HG2 THR 30 HG23 THR 30 -3.433 -2.860 8.624 217 H TYR 31 HN TYR 31 -2.839 -0.808 5.514 218 HA TYR 31 HA TYR 31 -3.968 -3.331 4.396 219 1HB TYR 31 HB2 TYR 31 -1.994 -1.285 3.377 220 2HB TYR 31 HB1 TYR 31 -2.142 -2.869 2.622 221 HD1 TYR 31 HD1 TYR 31 -4.097 0.152 3.615 222 HD2 TYR 31 HD2 TYR 31 -3.909 -3.335 1.114 223 HE1 TYR 31 HE1 TYR 31 -6.100 0.931 2.378 224 HE2 TYR 31 HE2 TYR 31 -5.912 -2.555 -0.124 225 HH TYR 31 HH TYR 31 -7.048 0.530 -0.023 226 H GLY 32 HN GLY 32 -3.038 -5.207 5.028 227 1HA GLY 32 HA2 GLY 32 -1.279 -5.686 6.992 228 2HA GLY 32 HA1 GLY 32 -1.278 -6.714 5.569 229 H ASN 33 HN ASN 33 -0.052 -5.441 3.624 230 HA ASN 33 HA ASN 33 2.346 -4.144 4.784 231 1HB ASN 33 HB2 ASN 33 3.844 -5.543 3.375 232 2HB ASN 33 HB1 ASN 33 3.000 -6.455 4.599 233 1HD2 ASN 33 HD22 ASN 33 2.583 -8.457 1.572 234 2HD2 ASN 33 HD21 ASN 33 3.799 -8.085 2.690 235 H LYS 34 HN LYS 34 3.850 -3.948 2.533 236 HA LYS 34 HA LYS 34 2.738 -1.680 1.269 237 1HB LYS 34 HB2 LYS 34 4.717 -2.163 -0.336 238 2HB LYS 34 HB1 LYS 34 5.077 -1.783 1.336 239 1HG LYS 34 HG2 LYS 34 5.961 -3.832 1.699 240 2HG LYS 34 HG1 LYS 34 4.595 -4.649 0.928 241 1HD LYS 34 HD2 LYS 34 6.786 -3.250 -0.636 242 2HD LYS 34 HD1 LYS 34 6.841 -4.965 -0.226 243 1HE LYS 34 HE2 LYS 34 4.535 -5.155 -1.311 244 2HE LYS 34 HE1 LYS 34 4.807 -3.533 -1.948 245 1HZ LYS 34 HZ1 LYS 34 6.914 -5.530 -2.313 246 2HZ LYS 34 HZ3 LYS 34 5.524 -5.663 -3.275 247 3HZ LYS 34 HZ2 LYS 34 6.453 -4.242 -3.320 248 H CYS 35 HN CYS 35 3.084 -5.034 -0.033 249 HA CYS 35 HA CYS 35 2.117 -4.357 -2.606 250 1HB CYS 35 HB2 CYS 35 1.610 -6.791 -2.770 251 2HB CYS 35 HB1 CYS 35 3.235 -6.473 -2.179 252 H ASN 36 HN ASN 36 0.384 -5.453 0.338 253 HA ASN 36 HA ASN 36 -2.207 -5.588 -0.830 254 1HB ASN 36 HB2 ASN 36 -1.142 -5.226 1.928 255 2HB ASN 36 HB1 ASN 36 -2.826 -4.776 1.659 256 1HD2 ASN 36 HD22 ASN 36 -1.747 -8.697 1.637 257 2HD2 ASN 36 HD21 ASN 36 -0.598 -7.466 1.827 258 H PHE 37 HN PHE 37 -0.677 -2.844 0.924 259 HA PHE 37 HA PHE 37 -2.727 -0.930 0.522 260 1HB PHE 37 HB2 PHE 37 -0.623 -0.577 1.840 261 2HB PHE 37 HB1 PHE 37 0.240 -0.365 0.444 262 HD1 PHE 37 HD1 PHE 37 -3.030 0.965 1.672 263 HD2 PHE 37 HD2 PHE 37 0.717 1.646 -0.260 264 HE1 PHE 37 HE1 PHE 37 -3.671 3.334 1.298 265 HE2 PHE 37 HE2 PHE 37 0.093 4.016 -0.663 266 HZ PHE 37 HZ PHE 37 -2.116 4.865 0.113 267 H CYS 38 HN CYS 38 -0.168 -2.013 -1.454 268 HA CYS 38 HA CYS 38 -0.361 -0.024 -3.519 269 1HB CYS 38 HB2 CYS 38 0.927 -2.704 -3.285 270 2HB CYS 38 HB1 CYS 38 0.659 -2.067 -4.898 271 H ASN 39 HN ASN 39 -1.942 -3.187 -3.123 272 HA ASN 39 HA ASN 39 -3.099 -3.369 -5.694 273 1HB ASN 39 HB2 ASN 39 -4.332 -4.134 -3.021 274 2HB ASN 39 HB1 ASN 39 -4.891 -4.694 -4.597 275 1HD2 ASN 39 HD22 ASN 39 -2.741 -7.443 -3.649 276 2HD2 ASN 39 HD21 ASN 39 -4.331 -6.879 -3.462 277 H ALA 40 HN ALA 40 -4.332 -1.796 -2.750 278 HA ALA 40 HA ALA 40 -6.706 -0.697 -3.853 279 1HB ALA 40 HB2 ALA 40 -6.117 -0.755 -1.421 280 2HB ALA 40 HB1 ALA 40 -4.929 0.516 -1.714 281 3HB ALA 40 HB3 ALA 40 -6.645 0.840 -1.959 282 H VAL 41 HN VAL 41 -3.355 0.396 -3.977 283 HA VAL 41 HA VAL 41 -3.953 3.052 -4.972 284 HB VAL 41 HB VAL 41 -1.426 1.380 -5.093 285 1HG1 VAL 41 HG13 VAL 41 -2.081 4.152 -6.016 286 2HG1 VAL 41 HG12 VAL 41 -0.496 3.859 -5.300 287 3HG1 VAL 41 HG11 VAL 41 -0.997 2.961 -6.732 288 1HG2 VAL 41 HG22 VAL 41 -2.456 2.127 -2.838 289 2HG2 VAL 41 HG21 VAL 41 -0.761 2.517 -3.126 290 3HG2 VAL 41 HG23 VAL 41 -1.999 3.758 -3.323 291 H VAL 42 HN VAL 42 -3.163 -0.040 -6.543 292 HA VAL 42 HA VAL 42 -3.198 1.210 -9.190 293 HB VAL 42 HB VAL 42 -1.535 -0.525 -8.595 294 1HG1 VAL 42 HG13 VAL 42 -4.011 -2.003 -7.907 295 2HG1 VAL 42 HG12 VAL 42 -2.764 -2.932 -8.739 296 3HG1 VAL 42 HG11 VAL 42 -2.393 -2.126 -7.215 297 1HG2 VAL 42 HG21 VAL 42 -3.150 -0.365 -10.897 298 2HG2 VAL 42 HG23 VAL 42 -1.527 -1.045 -10.769 299 3HG2 VAL 42 HG22 VAL 42 -2.937 -2.085 -10.561 300 H GLU 43 HN GLU 43 -5.499 -0.159 -7.088 301 HA GLU 43 HA GLU 43 -7.214 -1.158 -9.254 302 1HB GLU 43 HB2 GLU 43 -8.741 -1.613 -7.296 303 2HB GLU 43 HB1 GLU 43 -7.268 -2.524 -7.254 304 1HG GLU 43 HG2 GLU 43 -6.920 -1.690 -5.236 305 2HG GLU 43 HG1 GLU 43 -6.787 -0.079 -5.941 306 H SER 44 HN SER 44 -6.619 1.678 -7.427 307 HA SER 44 HA SER 44 -9.316 2.773 -8.094 308 1HB SER 44 HB2 SER 44 -8.910 4.422 -6.383 309 2HB SER 44 HB1 SER 44 -8.442 2.866 -5.712 310 HG SER 44 HG SER 44 -6.463 3.554 -5.595 311 H ASN 45 HN ASN 45 -6.907 2.473 -9.958 312 HA ASN 45 HA ASN 45 -5.991 3.765 -11.695 313 1HB ASN 45 HB2 ASN 45 -8.362 5.308 -10.808 314 2HB ASN 45 HB1 ASN 45 -7.107 6.260 -11.588 315 1HD2 ASN 45 HD22 ASN 45 -8.344 5.252 -14.726 316 2HD2 ASN 45 HD21 ASN 45 -7.851 6.528 -13.721 317 H GLY 46 HN GLY 46 -5.186 3.891 -8.741 318 1HA GLY 46 HA2 GLY 46 -3.434 4.893 -7.564 319 2HA GLY 46 HA1 GLY 46 -2.999 5.751 -9.038 320 H THR 47 HN THR 47 -6.227 5.978 -7.766 321 HA THR 47 HA THR 47 -5.827 8.861 -7.292 322 HB THR 47 HB THR 47 -8.196 7.033 -7.632 323 HG1 THR 47 HG1 THR 47 -8.645 8.502 -9.239 324 1HG2 THR 47 HG22 THR 47 -8.110 9.666 -6.203 325 2HG2 THR 47 HG21 THR 47 -9.525 9.238 -7.165 326 3HG2 THR 47 HG23 THR 47 -9.034 8.216 -5.815 327 H LEU 48 HN LEU 48 -5.901 5.914 -5.562 328 HA LEU 48 HA LEU 48 -6.912 6.986 -3.067 329 1HB LEU 48 HB2 LEU 48 -7.269 4.685 -3.240 330 2HB LEU 48 HB1 LEU 48 -5.732 4.404 -4.045 331 HG LEU 48 HG LEU 48 -4.902 5.323 -1.592 332 1HD1 LEU 48 HD12 LEU 48 -7.274 5.314 -0.837 333 2HD1 LEU 48 HD11 LEU 48 -7.306 3.574 -1.119 334 3HD1 LEU 48 HD13 LEU 48 -6.227 4.249 0.102 335 1HD2 LEU 48 HD23 LEU 48 -5.304 2.658 -2.844 336 2HD2 LEU 48 HD22 LEU 48 -3.816 3.435 -2.304 337 3HD2 LEU 48 HD21 LEU 48 -4.901 2.694 -1.127 338 H THR 49 HN THR 49 -5.718 8.061 -1.602 339 HA THR 49 HA THR 49 -2.737 7.918 -1.835 340 HB THR 49 HB THR 49 -2.566 10.176 -1.271 341 HG1 THR 49 HG1 THR 49 -3.667 10.379 0.556 342 1HG2 THR 49 HG23 THR 49 -5.243 9.927 -2.669 343 2HG2 THR 49 HG22 THR 49 -4.333 11.431 -2.525 344 3HG2 THR 49 HG21 THR 49 -3.664 10.078 -3.438 345 H LEU 50 HN LEU 50 -1.627 7.706 0.212 346 HA LEU 50 HA LEU 50 -3.402 6.507 2.230 347 1HB LEU 50 HB2 LEU 50 -1.668 5.118 2.654 348 2HB LEU 50 HB1 LEU 50 -0.944 5.780 1.204 349 HG LEU 50 HG LEU 50 -0.366 7.450 3.532 350 1HD1 LEU 50 HD13 LEU 50 0.371 4.525 3.528 351 2HD1 LEU 50 HD12 LEU 50 1.165 5.741 4.532 352 3HD1 LEU 50 HD11 LEU 50 -0.548 5.385 4.763 353 1HD2 LEU 50 HD22 LEU 50 0.792 7.446 1.295 354 2HD2 LEU 50 HD21 LEU 50 1.890 7.219 2.657 355 3HD2 LEU 50 HD23 LEU 50 1.405 5.837 1.674 356 H SER 51 HN SER 51 -2.279 6.981 4.619 357 HA SER 51 HA SER 51 -2.235 9.952 4.810 358 1HB SER 51 HB2 SER 51 -3.998 8.040 6.106 359 2HB SER 51 HB1 SER 51 -3.033 8.867 7.274 360 HG SER 51 HG SER 51 -4.655 10.244 6.970 361 H HIS 52 HN HIS 52 -0.872 6.888 5.826 362 HA HIS 52 HA HIS 52 1.628 8.032 6.572 363 1HB HIS 52 HB2 HIS 52 1.511 7.926 8.999 364 2HB HIS 52 HB1 HIS 52 0.208 8.970 8.427 365 HD1 HIS 52 HD1 HIS 52 0.598 6.563 10.881 366 HD2 HIS 52 HD2 HIS 52 -2.153 6.879 7.756 367 HE1 HIS 52 HE1 HIS 52 -1.375 5.106 11.503 368 H PHE 53 HN PHE 53 3.119 6.381 6.822 369 HA PHE 53 HA PHE 53 2.327 3.665 6.311 370 1HB PHE 53 HB2 PHE 53 4.897 4.901 7.340 371 2HB PHE 53 HB1 PHE 53 4.724 3.169 7.066 372 HD1 PHE 53 HD2 PHE 53 4.372 6.485 5.378 373 HD2 PHE 53 HD1 PHE 53 4.994 2.260 4.907 374 HE1 PHE 53 HE2 PHE 53 4.837 6.823 2.965 375 HE2 PHE 53 HE1 PHE 53 5.460 2.598 2.495 376 HZ PHE 53 HZ PHE 53 5.383 4.879 1.525 377 H GLY 54 HN GLY 54 2.673 1.851 7.928 378 1HA GLY 54 HA2 GLY 54 2.751 1.030 10.159 379 2HA GLY 54 HA1 GLY 54 2.533 2.652 10.728 380 H LYS 55 HN LYS 55 0.963 1.174 11.975 381 HA LYS 55 HA LYS 55 -1.635 0.834 10.619 382 1HB LYS 55 HB2 LYS 55 -2.123 0.400 13.305 383 2HB LYS 55 HB1 LYS 55 -1.728 -0.857 12.137 384 1HG LYS 55 HG2 LYS 55 0.680 -0.560 12.672 385 2HG LYS 55 HG1 LYS 55 0.251 0.661 13.870 386 1HD LYS 55 HD2 LYS 55 -0.629 -0.885 15.340 387 2HD LYS 55 HD1 LYS 55 -1.094 -2.000 14.053 388 1HE LYS 55 HE2 LYS 55 1.816 -1.451 14.560 389 2HE LYS 55 HE1 LYS 55 0.951 -2.593 15.589 390 1HZ LYS 55 HZ1 LYS 55 0.148 -3.488 13.279 391 2HZ LYS 55 HZ3 LYS 55 1.583 -2.766 12.734 392 3HZ LYS 55 HZ2 LYS 55 1.641 -3.970 13.932 393 H CYS 56 HN CYS 56 -3.536 1.999 11.254 394 HA CYS 56 HA CYS 56 -3.194 4.777 11.722 395 1HB CYS 56 HB2 CYS 56 -5.558 2.926 11.946 396 2HB CYS 56 HB1 CYS 56 -5.703 4.627 12.385 No H/Q in entry = 396 Start of MODEL 46 Raw file had 401 H/Q atoms Start of MODEL 46 1 1H LEU 1 HT3 LEU 1 11.788 17.836 2.126 2 2H LEU 1 HT2 LEU 1 13.315 17.154 2.426 3 3H LEU 1 HT1 LEU 1 12.013 16.163 1.968 4 HA LEU 1 HA LEU 1 12.439 15.958 4.332 5 1HB LEU 1 HB2 LEU 1 12.772 18.791 4.066 6 2HB LEU 1 HB1 LEU 1 11.457 18.493 5.205 7 HG LEU 1 HG LEU 1 13.135 16.671 6.152 8 1HD1 LEU 1 HD13 LEU 1 14.861 18.610 4.609 9 2HD1 LEU 1 HD12 LEU 1 15.480 17.750 6.018 10 3HD1 LEU 1 HD11 LEU 1 14.923 16.848 4.609 11 1HD2 LEU 1 HD22 LEU 1 12.590 19.465 6.715 12 2HD2 LEU 1 HD21 LEU 1 12.857 18.138 7.845 13 3HD2 LEU 1 HD23 LEU 1 14.230 19.040 7.205 14 H ALA 2 HN ALA 2 10.406 15.343 2.526 15 HA ALA 2 HA ALA 2 8.160 14.939 4.123 16 1HB ALA 2 HB1 ALA 2 8.099 17.591 2.680 17 2HB ALA 2 HB3 ALA 2 6.613 16.735 3.092 18 3HB ALA 2 HB2 ALA 2 7.713 17.254 4.367 19 H ALA 3 HN ALA 3 8.027 13.044 2.895 20 HA ALA 3 HA ALA 3 6.844 13.383 0.197 21 1HB ALA 3 HB1 ALA 3 9.428 11.999 0.827 22 2HB ALA 3 HB3 ALA 3 8.395 11.335 -0.440 23 3HB ALA 3 HB2 ALA 3 9.002 12.985 -0.571 24 H VAL 4 HN VAL 4 5.369 11.743 -0.301 25 HA VAL 4 HA VAL 4 5.211 9.394 1.502 26 HB VAL 4 HB VAL 4 2.655 9.871 1.612 27 1HG1 VAL 4 HG11 VAL 4 4.363 10.000 3.497 28 2HG1 VAL 4 HG13 VAL 4 4.468 11.730 3.169 29 3HG1 VAL 4 HG12 VAL 4 2.940 11.023 3.698 30 1HG2 VAL 4 HG21 VAL 4 3.297 11.963 -0.002 31 2HG2 VAL 4 HG23 VAL 4 1.886 11.952 1.056 32 3HG2 VAL 4 HG22 VAL 4 3.372 12.749 1.575 33 H SER 5 HN SER 5 5.550 7.945 -0.178 34 HA SER 5 HA SER 5 3.332 7.447 -1.977 35 1HB SER 5 HB2 SER 5 5.934 8.232 -3.304 36 2HB SER 5 HB1 SER 5 4.379 7.926 -4.072 37 HG SER 5 HG SER 5 4.311 10.054 -3.898 38 H VAL 6 HN VAL 6 3.293 5.254 -1.825 39 HA VAL 6 HA VAL 6 5.824 3.779 -1.440 40 HB VAL 6 HB VAL 6 2.945 2.824 -1.477 41 1HG1 VAL 6 HG13 VAL 6 5.581 1.441 -0.991 42 2HG1 VAL 6 HG12 VAL 6 4.087 0.829 -0.277 43 3HG1 VAL 6 HG11 VAL 6 4.248 0.935 -2.030 44 1HG2 VAL 6 HG21 VAL 6 3.716 4.379 0.407 45 2HG2 VAL 6 HG23 VAL 6 3.082 2.813 0.911 46 3HG2 VAL 6 HG22 VAL 6 4.823 3.091 0.881 47 H ASP 7 HN ASP 7 6.162 1.773 -2.797 48 HA ASP 7 HA ASP 7 6.013 2.438 -5.610 49 1HB ASP 7 HB2 ASP 7 7.767 0.970 -4.405 50 2HB ASP 7 HB1 ASP 7 6.569 -0.320 -4.505 51 H CYS 8 HN CYS 8 4.480 1.787 -7.116 52 HA CYS 8 HA CYS 8 2.602 -0.366 -6.428 53 1HB CYS 8 HB2 CYS 8 1.775 1.891 -5.474 54 2HB CYS 8 HB1 CYS 8 1.477 2.340 -7.149 55 H SER 9 HN SER 9 4.634 0.619 -8.581 56 HA SER 9 HA SER 9 2.898 0.647 -10.973 57 1HB SER 9 HB2 SER 9 4.771 2.162 -11.040 58 2HB SER 9 HB1 SER 9 5.893 0.880 -10.598 59 HG SER 9 HG SER 9 5.815 0.116 -12.585 60 H GLU 10 HN GLU 10 3.446 -1.781 -9.106 61 HA GLU 10 HA GLU 10 3.959 -3.660 -11.359 62 1HB GLU 10 HB2 GLU 10 5.341 -3.667 -8.667 63 2HB GLU 10 HB1 GLU 10 5.313 -5.073 -9.733 64 1HG GLU 10 HG2 GLU 10 7.330 -3.961 -10.291 65 2HG GLU 10 HG1 GLU 10 6.200 -3.475 -11.557 66 H TYR 11 HN TYR 11 1.492 -2.850 -9.944 67 HA TYR 11 HA TYR 11 0.711 -5.515 -8.965 68 1HB TYR 11 HB2 TYR 11 -0.011 -2.815 -7.806 69 2HB TYR 11 HB1 TYR 11 -0.748 -4.328 -7.294 70 HD1 TYR 11 HD2 TYR 11 2.356 -2.332 -7.308 71 HD2 TYR 11 HD1 TYR 11 0.529 -6.006 -6.034 72 HE1 TYR 11 HE2 TYR 11 4.286 -2.774 -5.822 73 HE2 TYR 11 HE1 TYR 11 2.463 -6.439 -4.536 74 HH TYR 11 HH TYR 11 5.364 -4.918 -4.790 75 HA PRO 12 HA PRO 12 -1.611 -5.773 -7.975 76 1HB PRO 12 HB2 PRO 12 -3.091 -7.890 -8.932 77 2HB PRO 12 HB1 PRO 12 -3.802 -6.357 -8.394 78 1HG PRO 12 HG2 PRO 12 -3.313 -7.325 -11.195 79 2HG PRO 12 HG1 PRO 12 -4.626 -6.307 -10.574 80 1HD PRO 12 HD2 PRO 12 -2.407 -5.319 -11.926 81 2HD PRO 12 HD1 PRO 12 -3.418 -4.389 -10.874 82 H LYS 13 HN LYS 13 -0.975 -8.024 -7.334 83 HA LYS 13 HA LYS 13 0.950 -9.263 -9.256 84 1HB LYS 13 HB2 LYS 13 1.442 -7.998 -6.683 85 2HB LYS 13 HB1 LYS 13 1.965 -9.679 -6.686 86 1HG LYS 13 HG2 LYS 13 3.080 -9.127 -8.954 87 2HG LYS 13 HG1 LYS 13 2.848 -7.437 -8.501 88 1HD LYS 13 HD2 LYS 13 3.930 -8.867 -6.254 89 2HD LYS 13 HD1 LYS 13 4.932 -9.178 -7.671 90 1HE LYS 13 HE2 LYS 13 4.545 -6.515 -7.966 91 2HE LYS 13 HE1 LYS 13 4.457 -6.636 -6.209 92 1HZ LYS 13 HZ2 LYS 13 6.609 -8.097 -7.522 93 2HZ LYS 13 HZ1 LYS 13 6.740 -6.403 -7.511 94 3HZ LYS 13 HZ3 LYS 13 6.609 -7.252 -6.048 95 HA PRO 14 HA PRO 14 -1.174 -12.941 -8.026 96 1HB PRO 14 HB2 PRO 14 0.606 -14.745 -9.091 97 2HB PRO 14 HB1 PRO 14 -0.550 -13.814 -10.059 98 1HG PRO 14 HG2 PRO 14 2.393 -13.437 -9.776 99 2HG PRO 14 HG1 PRO 14 1.332 -12.999 -11.122 100 1HD PRO 14 HD2 PRO 14 2.361 -11.227 -9.202 101 2HD PRO 14 HD1 PRO 14 1.045 -10.880 -10.299 102 H ALA 15 HN ALA 15 1.262 -11.723 -6.392 103 HA ALA 15 HA ALA 15 1.199 -13.696 -4.293 104 1HB ALA 15 HB1 ALA 15 3.790 -13.427 -5.852 105 2HB ALA 15 HB3 ALA 15 3.588 -14.330 -4.351 106 3HB ALA 15 HB2 ALA 15 2.761 -14.858 -5.816 107 H CYS 16 HN CYS 16 0.945 -12.139 -2.729 108 HA CYS 16 HA CYS 16 2.435 -9.616 -2.875 109 1HB CYS 16 HB2 CYS 16 0.505 -10.732 -0.817 110 2HB CYS 16 HB1 CYS 16 1.258 -9.144 -0.694 111 H THR 17 HN THR 17 4.164 -9.021 -1.566 112 HA THR 17 HA THR 17 5.984 -10.931 -0.637 113 HB THR 17 HB THR 17 6.595 -8.937 1.042 114 HG1 THR 17 HG1 THR 17 5.854 -6.985 -0.058 115 1HG2 THR 17 HG22 THR 17 7.585 -9.789 -1.281 116 2HG2 THR 17 HG21 THR 17 6.915 -8.259 -1.847 117 3HG2 THR 17 HG23 THR 17 8.118 -8.271 -0.557 118 H LEU 18 HN LEU 18 6.600 -11.006 1.894 119 HA LEU 18 HA LEU 18 4.038 -11.629 3.300 120 1HB LEU 18 HB2 LEU 18 5.513 -13.244 4.646 121 2HB LEU 18 HB1 LEU 18 5.194 -13.685 2.969 122 HG LEU 18 HG LEU 18 7.588 -11.990 3.492 123 1HD1 LEU 18 HD12 LEU 18 7.140 -14.513 4.826 124 2HD1 LEU 18 HD11 LEU 18 8.461 -14.671 3.667 125 3HD1 LEU 18 HD13 LEU 18 8.536 -13.441 4.928 126 1HD2 LEU 18 HD22 LEU 18 6.497 -13.746 1.441 127 2HD2 LEU 18 HD21 LEU 18 7.775 -12.540 1.308 128 3HD2 LEU 18 HD23 LEU 18 8.161 -14.178 1.834 129 H GLU 19 HN GLU 19 6.626 -9.502 3.285 130 HA GLU 19 HA GLU 19 7.257 -9.218 6.043 131 1HB GLU 19 HB2 GLU 19 6.953 -6.822 4.239 132 2HB GLU 19 HB1 GLU 19 8.161 -7.118 5.488 133 1HG GLU 19 HG2 GLU 19 7.987 -8.339 2.733 134 2HG GLU 19 HG1 GLU 19 9.324 -7.441 3.447 135 H TYR 20 HN TYR 20 6.482 -6.877 7.085 136 HA TYR 20 HA TYR 20 3.510 -6.824 6.831 137 1HB TYR 20 HB2 TYR 20 4.194 -8.114 8.861 138 2HB TYR 20 HB1 TYR 20 5.009 -6.665 9.458 139 HD1 TYR 20 HD2 TYR 20 1.789 -6.994 7.590 140 HD2 TYR 20 HD1 TYR 20 3.706 -5.919 11.281 141 HE1 TYR 20 HE2 TYR 20 -0.368 -6.128 8.454 142 HE2 TYR 20 HE1 TYR 20 1.550 -5.052 12.148 143 HH TYR 20 HH TYR 20 -1.058 -4.373 10.236 144 H ARG 21 HN ARG 21 3.807 -4.894 5.559 145 HA ARG 21 HA ARG 21 4.697 -2.528 7.159 146 1HB ARG 21 HB2 ARG 21 4.430 -2.688 4.143 147 2HB ARG 21 HB1 ARG 21 5.214 -1.419 5.084 148 1HG ARG 21 HG2 ARG 21 6.163 -4.264 5.305 149 2HG ARG 21 HG1 ARG 21 6.702 -3.252 3.965 150 1HD ARG 21 HD2 ARG 21 7.885 -1.817 5.339 151 2HD ARG 21 HD1 ARG 21 6.838 -2.113 6.725 152 HE ARG 21 HE ARG 21 8.182 -4.537 6.180 153 1HH1 ARG 21 HH11 ARG 21 8.818 -1.287 7.162 154 2HH1 ARG 21 HH12 ARG 21 10.250 -1.699 8.043 155 1HH2 ARG 21 HH21 ARG 21 10.069 -5.078 7.296 156 2HH2 ARG 21 HH22 ARG 21 10.957 -3.841 8.121 157 HA PRO 22 HA PRO 22 0.166 -2.229 6.818 158 1HB PRO 22 HB2 PRO 22 -0.094 -0.802 9.170 159 2HB PRO 22 HB1 PRO 22 -0.082 -2.577 9.077 160 1HG PRO 22 HG2 PRO 22 2.114 -0.722 9.934 161 2HG PRO 22 HG1 PRO 22 1.753 -2.366 10.489 162 1HD PRO 22 HD2 PRO 22 3.779 -1.734 8.682 163 2HD PRO 22 HD1 PRO 22 3.027 -3.339 8.824 164 H LEU 23 HN LEU 23 0.036 -0.773 5.106 165 HA LEU 23 HA LEU 23 0.963 2.009 5.586 166 1HB LEU 23 HB2 LEU 23 -0.179 0.872 3.024 167 2HB LEU 23 HB1 LEU 23 0.848 2.295 3.220 168 HG LEU 23 HG LEU 23 2.022 -0.185 4.293 169 1HD1 LEU 23 HD13 LEU 23 1.476 0.132 1.332 170 2HD1 LEU 23 HD12 LEU 23 2.656 -0.994 2.005 171 3HD1 LEU 23 HD11 LEU 23 0.943 -1.188 2.372 172 1HD2 LEU 23 HD23 LEU 23 2.840 2.348 3.432 173 2HD2 LEU 23 HD22 LEU 23 3.888 1.015 3.915 174 3HD2 LEU 23 HD21 LEU 23 3.470 1.237 2.216 175 H CYS 24 HN CYS 24 -0.509 3.469 6.250 176 HA CYS 24 HA CYS 24 -3.349 2.715 6.150 177 1HB CYS 24 HB2 CYS 24 -1.798 4.872 7.571 178 2HB CYS 24 HB1 CYS 24 -3.550 4.933 7.479 179 H GLY 25 HN GLY 25 -4.607 3.310 4.529 180 1HA GLY 25 HA2 GLY 25 -3.901 4.805 2.300 181 2HA GLY 25 HA1 GLY 25 -5.496 4.618 2.831 182 H SER 26 HN SER 26 -5.266 7.001 1.757 183 HA SER 26 HA SER 26 -4.403 8.936 3.829 184 1HB SER 26 HB2 SER 26 -5.683 10.364 1.824 185 2HB SER 26 HB1 SER 26 -3.962 10.030 1.895 186 HG SER 26 HG SER 26 -5.918 9.017 0.287 187 H ASP 27 HN ASP 27 -7.063 7.038 3.380 188 HA ASP 27 HA ASP 27 -8.989 9.099 4.333 189 1HB ASP 27 HB2 ASP 27 -10.734 7.587 3.688 190 2HB ASP 27 HB1 ASP 27 -9.566 7.575 2.367 191 H ASN 28 HN ASN 28 -7.228 6.247 5.223 192 HA ASN 28 HA ASN 28 -6.716 6.010 7.655 193 1HB ASN 28 HB2 ASN 28 -8.608 7.478 8.358 194 2HB ASN 28 HB1 ASN 28 -9.728 6.170 7.974 195 1HD2 ASN 28 HD22 ASN 28 -7.342 5.879 11.300 196 2HD2 ASN 28 HD21 ASN 28 -6.966 7.013 10.094 197 H LYS 29 HN LYS 29 -7.093 4.291 5.348 198 HA LYS 29 HA LYS 29 -8.448 1.919 6.547 199 1HB LYS 29 HB2 LYS 29 -8.918 2.614 4.143 200 2HB LYS 29 HB1 LYS 29 -7.250 2.179 3.773 201 1HG LYS 29 HG2 LYS 29 -8.938 0.346 3.329 202 2HG LYS 29 HG1 LYS 29 -7.623 -0.112 4.411 203 1HD LYS 29 HD2 LYS 29 -9.014 0.154 6.352 204 2HD LYS 29 HD1 LYS 29 -10.294 0.910 5.403 205 1HE LYS 29 HE2 LYS 29 -9.589 -1.669 4.285 206 2HE LYS 29 HE1 LYS 29 -10.025 -1.828 5.986 207 1HZ LYS 29 HZ2 LYS 29 -11.695 -0.148 4.260 208 2HZ LYS 29 HZ1 LYS 29 -11.842 -1.836 4.130 209 3HZ LYS 29 HZ3 LYS 29 -12.129 -1.073 5.617 210 H THR 30 HN THR 30 -7.120 -0.218 6.230 211 HA THR 30 HA THR 30 -4.204 0.383 6.514 212 HB THR 30 HB THR 30 -5.810 -1.523 8.239 213 HG1 THR 30 HG1 THR 30 -4.943 -0.049 9.866 214 1HG2 THR 30 HG23 THR 30 -2.843 -0.924 8.078 215 2HG2 THR 30 HG22 THR 30 -3.595 -1.796 9.413 216 3HG2 THR 30 HG21 THR 30 -3.631 -2.474 7.785 217 H TYR 31 HN TYR 31 -2.917 -0.890 5.319 218 HA TYR 31 HA TYR 31 -4.073 -3.418 4.205 219 1HB TYR 31 HB2 TYR 31 -2.254 -1.365 2.928 220 2HB TYR 31 HB1 TYR 31 -2.475 -2.982 2.262 221 HD1 TYR 31 HD1 TYR 31 -4.369 0.050 3.364 222 HD2 TYR 31 HD2 TYR 31 -4.353 -3.468 0.902 223 HE1 TYR 31 HE1 TYR 31 -6.489 0.779 2.307 224 HE2 TYR 31 HE2 TYR 31 -6.469 -2.737 -0.157 225 HH TYR 31 HH TYR 31 -8.489 -1.130 0.701 226 H GLY 32 HN GLY 32 -2.925 -5.220 4.748 227 1HA GLY 32 HA2 GLY 32 -1.043 -5.342 6.711 228 2HA GLY 32 HA1 GLY 32 -1.078 -6.539 5.434 229 H ASN 33 HN ASN 33 -0.080 -5.359 3.243 230 HA ASN 33 HA ASN 33 2.351 -3.884 4.103 231 1HB ASN 33 HB2 ASN 33 3.775 -5.341 2.663 232 2HB ASN 33 HB1 ASN 33 3.089 -6.171 4.035 233 1HD2 ASN 33 HD22 ASN 33 2.519 -8.408 1.173 234 2HD2 ASN 33 HD21 ASN 33 3.833 -7.863 2.094 235 H LYS 34 HN LYS 34 3.650 -3.842 1.680 236 HA LYS 34 HA LYS 34 2.329 -1.731 0.326 237 1HB LYS 34 HB2 LYS 34 4.227 -1.905 -1.172 238 2HB LYS 34 HB1 LYS 34 4.788 -2.150 0.472 239 1HG LYS 34 HG2 LYS 34 4.408 -4.673 0.014 240 2HG LYS 34 HG1 LYS 34 4.357 -4.211 -1.691 241 1HD LYS 34 HD2 LYS 34 6.611 -3.043 -0.190 242 2HD LYS 34 HD1 LYS 34 6.659 -4.802 -0.324 243 1HE LYS 34 HE2 LYS 34 7.803 -3.884 -2.248 244 2HE LYS 34 HE1 LYS 34 6.264 -4.549 -2.800 245 1HZ LYS 34 HZ3 LYS 34 6.513 -1.712 -2.017 246 2HZ LYS 34 HZ2 LYS 34 6.915 -2.226 -3.587 247 3HZ LYS 34 HZ1 LYS 34 5.336 -2.443 -2.995 248 H CYS 35 HN CYS 35 2.513 -5.226 -0.383 249 HA CYS 35 HA CYS 35 1.512 -4.995 -3.064 250 1HB CYS 35 HB2 CYS 35 2.618 -7.043 -2.252 251 2HB CYS 35 HB1 CYS 35 1.276 -7.326 -1.141 252 H ASN 36 HN ASN 36 -0.084 -5.205 0.075 253 HA ASN 36 HA ASN 36 -2.731 -5.510 -1.155 254 1HB ASN 36 HB2 ASN 36 -1.698 -5.244 1.656 255 2HB ASN 36 HB1 ASN 36 -3.413 -5.011 1.326 256 1HD2 ASN 36 HD22 ASN 36 -1.789 -8.751 1.054 257 2HD2 ASN 36 HD21 ASN 36 -0.789 -7.396 1.241 258 H PHE 37 HN PHE 37 -0.891 -2.958 0.490 259 HA PHE 37 HA PHE 37 -2.926 -0.945 0.418 260 1HB PHE 37 HB2 PHE 37 -0.746 -0.901 1.671 261 2HB PHE 37 HB1 PHE 37 0.053 -0.407 0.272 262 HD1 PHE 37 HD1 PHE 37 -2.843 0.605 2.381 263 HD2 PHE 37 HD2 PHE 37 0.102 1.662 -0.520 264 HE1 PHE 37 HE1 PHE 37 -3.605 2.949 2.496 265 HE2 PHE 37 HE2 PHE 37 -0.631 4.021 -0.440 266 HZ PHE 37 HZ PHE 37 -2.484 4.699 1.072 267 H CYS 38 HN CYS 38 -0.572 -2.053 -1.769 268 HA CYS 38 HA CYS 38 -0.997 0.173 -3.641 269 1HB CYS 38 HB2 CYS 38 1.208 -0.698 -3.742 270 2HB CYS 38 HB1 CYS 38 0.641 -2.366 -3.813 271 H ASN 39 HN ASN 39 -1.560 -3.389 -3.866 272 HA ASN 39 HA ASN 39 -2.980 -3.482 -6.233 273 1HB ASN 39 HB2 ASN 39 -3.686 -4.874 -3.622 274 2HB ASN 39 HB1 ASN 39 -4.385 -5.298 -5.187 275 1HD2 ASN 39 HD22 ASN 39 -1.655 -7.611 -5.289 276 2HD2 ASN 39 HD21 ASN 39 -3.313 -7.461 -4.950 277 H ALA 40 HN ALA 40 -3.979 -2.044 -3.206 278 HA ALA 40 HA ALA 40 -6.732 -1.583 -4.084 279 1HB ALA 40 HB3 ALA 40 -5.152 -1.174 -1.660 280 2HB ALA 40 HB2 ALA 40 -6.152 0.230 -2.034 281 3HB ALA 40 HB1 ALA 40 -6.897 -1.355 -1.830 282 H VAL 41 HN VAL 41 -3.767 0.328 -3.665 283 HA VAL 41 HA VAL 41 -4.728 2.818 -4.632 284 HB VAL 41 HB VAL 41 -1.975 1.551 -4.806 285 1HG1 VAL 41 HG12 VAL 41 -3.035 4.150 -5.754 286 2HG1 VAL 41 HG11 VAL 41 -1.528 4.228 -4.844 287 3HG1 VAL 41 HG13 VAL 41 -1.628 3.241 -6.301 288 1HG2 VAL 41 HG21 VAL 41 -3.347 2.290 -2.577 289 2HG2 VAL 41 HG23 VAL 41 -1.589 2.366 -2.709 290 3HG2 VAL 41 HG22 VAL 41 -2.559 3.814 -2.984 291 H VAL 42 HN VAL 42 -2.719 0.472 -6.428 292 HA VAL 42 HA VAL 42 -3.018 1.568 -8.965 293 HB VAL 42 HB VAL 42 -1.329 -0.074 -8.556 294 1HG1 VAL 42 HG11 VAL 42 -3.381 -1.399 -7.105 295 2HG1 VAL 42 HG13 VAL 42 -2.807 -2.506 -8.354 296 3HG1 VAL 42 HG12 VAL 42 -1.670 -1.812 -7.199 297 1HG2 VAL 42 HG21 VAL 42 -3.017 -0.170 -10.714 298 2HG2 VAL 42 HG23 VAL 42 -1.491 -1.044 -10.583 299 3HG2 VAL 42 HG22 VAL 42 -3.006 -1.849 -10.169 300 H GLU 43 HN GLU 43 -5.256 -0.630 -7.251 301 HA GLU 43 HA GLU 43 -6.866 -0.885 -9.730 302 1HB GLU 43 HB2 GLU 43 -6.476 -2.631 -7.625 303 2HB GLU 43 HB1 GLU 43 -8.040 -1.944 -7.258 304 1HG GLU 43 HG2 GLU 43 -8.389 -2.368 -9.886 305 2HG GLU 43 HG1 GLU 43 -7.224 -3.648 -9.546 306 H SER 44 HN SER 44 -6.571 1.245 -7.163 307 HA SER 44 HA SER 44 -9.438 2.062 -7.343 308 1HB SER 44 HB2 SER 44 -9.187 3.082 -5.202 309 2HB SER 44 HB1 SER 44 -8.352 1.537 -5.074 310 HG SER 44 HG SER 44 -6.420 2.764 -5.681 311 H ASN 45 HN ASN 45 -7.340 2.704 -9.351 312 HA ASN 45 HA ASN 45 -6.409 4.564 -10.450 313 1HB ASN 45 HB2 ASN 45 -8.080 6.571 -10.404 314 2HB ASN 45 HB1 ASN 45 -8.572 5.085 -11.198 315 1HD2 ASN 45 HD22 ASN 45 -10.969 4.232 -8.669 316 2HD2 ASN 45 HD21 ASN 45 -9.954 3.567 -9.857 317 H GLY 46 HN GLY 46 -5.184 4.318 -8.053 318 1HA GLY 46 HA2 GLY 46 -4.192 5.481 -6.264 319 2HA GLY 46 HA1 GLY 46 -3.918 6.688 -7.510 320 H THR 47 HN THR 47 -6.900 5.572 -5.957 321 HA THR 47 HA THR 47 -7.482 8.410 -5.233 322 HB THR 47 HB THR 47 -9.133 7.169 -6.698 323 HG1 THR 47 HG1 THR 47 -10.071 8.781 -5.648 324 1HG2 THR 47 HG21 THR 47 -8.679 5.096 -4.936 325 2HG2 THR 47 HG23 THR 47 -10.249 5.707 -4.411 326 3HG2 THR 47 HG22 THR 47 -10.021 5.182 -6.078 327 H LEU 48 HN LEU 48 -6.591 5.381 -3.974 328 HA LEU 48 HA LEU 48 -7.803 5.730 -1.342 329 1HB LEU 48 HB2 LEU 48 -7.468 3.471 -1.790 330 2HB LEU 48 HB1 LEU 48 -5.951 3.766 -2.636 331 HG LEU 48 HG LEU 48 -4.753 4.070 -0.604 332 1HD1 LEU 48 HD11 LEU 48 -7.364 4.856 0.389 333 2HD1 LEU 48 HD13 LEU 48 -6.603 3.700 1.481 334 3HD1 LEU 48 HD12 LEU 48 -5.774 5.196 1.064 335 1HD2 LEU 48 HD23 LEU 48 -6.705 1.794 -0.628 336 2HD2 LEU 48 HD22 LEU 48 -4.956 1.766 -0.840 337 3HD2 LEU 48 HD21 LEU 48 -5.645 1.993 0.767 338 H THR 49 HN THR 49 -4.526 5.856 -2.619 339 HA THR 49 HA THR 49 -2.575 6.886 -1.881 340 HB THR 49 HB THR 49 -3.454 9.122 -0.549 341 HG1 THR 49 HG1 THR 49 -5.345 9.743 -1.505 342 1HG2 THR 49 HG21 THR 49 -2.249 8.512 -2.961 343 2HG2 THR 49 HG23 THR 49 -3.679 9.436 -3.424 344 3HG2 THR 49 HG22 THR 49 -2.504 10.130 -2.306 345 H LEU 50 HN LEU 50 -1.542 7.839 0.224 346 HA LEU 50 HA LEU 50 -2.757 6.570 2.587 347 1HB LEU 50 HB2 LEU 50 -1.105 5.064 2.539 348 2HB LEU 50 HB1 LEU 50 -0.353 5.869 1.174 349 HG LEU 50 HG LEU 50 0.031 7.081 3.876 350 1HD1 LEU 50 HD12 LEU 50 0.296 4.420 3.649 351 2HD1 LEU 50 HD11 LEU 50 1.879 4.933 3.065 352 3HD1 LEU 50 HD13 LEU 50 1.336 5.411 4.674 353 1HD2 LEU 50 HD22 LEU 50 1.071 7.385 1.258 354 2HD2 LEU 50 HD21 LEU 50 1.656 8.170 2.726 355 3HD2 LEU 50 HD23 LEU 50 2.358 6.638 2.204 356 H SER 51 HN SER 51 -2.012 7.514 4.616 357 HA SER 51 HA SER 51 -1.177 10.358 4.258 358 1HB SER 51 HB2 SER 51 -3.489 9.217 5.574 359 2HB SER 51 HB1 SER 51 -2.467 9.987 6.739 360 HG SER 51 HG SER 51 -3.341 11.759 6.039 361 H HIS 52 HN HIS 52 -0.625 7.321 5.815 362 HA HIS 52 HA HIS 52 1.887 8.241 6.923 363 1HB HIS 52 HB2 HIS 52 1.370 8.130 9.258 364 2HB HIS 52 HB1 HIS 52 0.119 9.140 8.531 365 HD1 HIS 52 HD1 HIS 52 0.508 6.275 10.676 366 HD2 HIS 52 HD2 HIS 52 -2.290 7.406 7.795 367 HE1 HIS 52 HE1 HIS 52 -1.553 4.865 11.083 368 H PHE 53 HN PHE 53 3.221 6.466 7.049 369 HA PHE 53 HA PHE 53 2.240 3.845 6.368 370 1HB PHE 53 HB2 PHE 53 4.873 4.877 7.441 371 2HB PHE 53 HB1 PHE 53 4.594 3.153 7.181 372 HD1 PHE 53 HD2 PHE 53 4.295 6.458 5.440 373 HD2 PHE 53 HD1 PHE 53 4.932 2.228 5.056 374 HE1 PHE 53 HE2 PHE 53 4.741 6.745 3.020 375 HE2 PHE 53 HE1 PHE 53 5.376 2.515 2.634 376 HZ PHE 53 HZ PHE 53 5.282 4.774 1.615 377 H GLY 54 HN GLY 54 2.830 1.926 8.007 378 1HA GLY 54 HA2 GLY 54 2.691 1.040 10.191 379 2HA GLY 54 HA1 GLY 54 2.404 2.664 10.795 380 H LYS 55 HN LYS 55 0.746 0.937 11.806 381 HA LYS 55 HA LYS 55 -1.683 0.672 10.177 382 1HB LYS 55 HB2 LYS 55 -2.236 0.210 12.965 383 2HB LYS 55 HB1 LYS 55 -2.208 -0.952 11.646 384 1HG LYS 55 HG2 LYS 55 0.325 -1.025 11.926 385 2HG LYS 55 HG1 LYS 55 0.087 -0.133 13.429 386 1HD LYS 55 HD2 LYS 55 -1.603 -1.961 14.060 387 2HD LYS 55 HD1 LYS 55 -0.930 -2.889 12.720 388 1HE LYS 55 HE2 LYS 55 0.861 -3.474 13.949 389 2HE LYS 55 HE1 LYS 55 1.198 -1.787 14.340 390 1HZ LYS 55 HZ1 LYS 55 -0.748 -2.054 15.970 391 2HZ LYS 55 HZ3 LYS 55 -0.490 -3.721 15.791 392 3HZ LYS 55 HZ2 LYS 55 0.754 -2.730 16.387 393 H CYS 56 HN CYS 56 -3.668 1.674 10.692 394 HA CYS 56 HA CYS 56 -3.353 4.463 11.387 395 1HB CYS 56 HB2 CYS 56 -6.043 3.189 11.096 396 2HB CYS 56 HB1 CYS 56 -5.477 4.754 10.519 No H/Q in entry = 396 Start of MODEL 47 Raw file had 401 H/Q atoms Start of MODEL 47 1 1H LEU 1 HT1 LEU 1 4.114 20.690 -1.822 2 2H LEU 1 HT3 LEU 1 3.894 20.033 -0.274 3 3H LEU 1 HT2 LEU 1 5.171 21.116 -0.562 4 HA LEU 1 HA LEU 1 6.405 19.584 -1.756 5 1HB LEU 1 HB2 LEU 1 4.897 18.213 0.481 6 2HB LEU 1 HB1 LEU 1 6.249 17.450 -0.356 7 HG LEU 1 HG LEU 1 7.111 20.062 0.282 8 1HD1 LEU 1 HD13 LEU 1 5.709 18.679 2.591 9 2HD1 LEU 1 HD12 LEU 1 6.824 20.035 2.767 10 3HD1 LEU 1 HD11 LEU 1 5.301 20.252 1.905 11 1HD2 LEU 1 HD23 LEU 1 7.742 17.251 0.963 12 2HD2 LEU 1 HD22 LEU 1 8.814 18.550 0.439 13 3HD2 LEU 1 HD21 LEU 1 8.318 18.444 2.128 14 H ALA 2 HN ALA 2 6.172 16.900 -2.178 15 HA ALA 2 HA ALA 2 4.132 16.811 -4.318 16 1HB ALA 2 HB1 ALA 2 6.343 14.862 -3.593 17 2HB ALA 2 HB3 ALA 2 5.304 14.743 -5.014 18 3HB ALA 2 HB2 ALA 2 6.429 16.092 -4.853 19 H ALA 3 HN ALA 3 5.264 14.346 -1.983 20 HA ALA 3 HA ALA 3 2.916 13.958 -0.529 21 1HB ALA 3 HB3 ALA 3 2.816 12.750 -3.266 22 2HB ALA 3 HB2 ALA 3 2.135 11.827 -1.927 23 3HB ALA 3 HB1 ALA 3 1.511 13.434 -2.296 24 H VAL 4 HN VAL 4 2.997 11.980 0.733 25 HA VAL 4 HA VAL 4 5.633 10.587 0.489 26 HB VAL 4 HB VAL 4 4.102 10.348 3.020 27 1HG1 VAL 4 HG13 VAL 4 6.721 9.938 2.079 28 2HG1 VAL 4 HG12 VAL 4 6.828 11.320 3.168 29 3HG1 VAL 4 HG11 VAL 4 6.160 9.793 3.745 30 1HG2 VAL 4 HG22 VAL 4 3.698 12.722 2.445 31 2HG2 VAL 4 HG21 VAL 4 4.812 12.580 3.805 32 3HG2 VAL 4 HG23 VAL 4 5.429 12.953 2.197 33 H SER 5 HN SER 5 4.566 9.131 -1.103 34 HA SER 5 HA SER 5 2.887 7.076 0.280 35 1HB SER 5 HB2 SER 5 1.874 8.554 -1.659 36 2HB SER 5 HB1 SER 5 2.785 7.461 -2.695 37 HG SER 5 HG SER 5 1.120 6.202 -2.420 38 H VAL 6 HN VAL 6 2.989 5.074 -1.595 39 HA VAL 6 HA VAL 6 5.917 4.480 -1.713 40 HB VAL 6 HB VAL 6 4.211 3.078 -0.268 41 1HG1 VAL 6 HG12 VAL 6 2.773 2.809 -2.436 42 2HG1 VAL 6 HG11 VAL 6 3.940 1.552 -2.846 43 3HG1 VAL 6 HG13 VAL 6 2.981 1.419 -1.371 44 1HG2 VAL 6 HG21 VAL 6 6.609 2.420 -1.779 45 2HG2 VAL 6 HG23 VAL 6 6.159 1.948 -0.139 46 3HG2 VAL 6 HG22 VAL 6 5.604 0.994 -1.515 47 H ASP 7 HN ASP 7 5.751 2.266 -3.452 48 HA ASP 7 HA ASP 7 4.824 3.582 -5.972 49 1HB ASP 7 HB2 ASP 7 7.307 3.284 -5.748 50 2HB ASP 7 HB1 ASP 7 7.046 1.542 -5.649 51 H CYS 8 HN CYS 8 3.338 2.450 -7.173 52 HA CYS 8 HA CYS 8 3.089 -0.476 -6.765 53 1HB CYS 8 HB2 CYS 8 0.609 1.226 -6.637 54 2HB CYS 8 HB1 CYS 8 0.837 -0.439 -6.100 55 H SER 9 HN SER 9 4.105 0.715 -9.025 56 HA SER 9 HA SER 9 1.908 1.013 -10.978 57 1HB SER 9 HB2 SER 9 3.991 2.456 -11.018 58 2HB SER 9 HB1 SER 9 4.894 1.020 -11.489 59 HG SER 9 HG SER 9 2.559 1.704 -12.884 60 H GLU 10 HN GLU 10 2.800 -1.581 -9.537 61 HA GLU 10 HA GLU 10 2.868 -3.234 -12.021 62 1HB GLU 10 HB2 GLU 10 4.505 -3.656 -9.500 63 2HB GLU 10 HB1 GLU 10 4.376 -4.828 -10.812 64 1HG GLU 10 HG2 GLU 10 6.325 -3.678 -11.398 65 2HG GLU 10 HG1 GLU 10 5.102 -2.809 -12.324 66 H TYR 11 HN TYR 11 0.932 -2.358 -9.693 67 HA TYR 11 HA TYR 11 0.111 -5.031 -8.770 68 1HB TYR 11 HB2 TYR 11 -0.610 -2.207 -7.957 69 2HB TYR 11 HB1 TYR 11 -1.453 -3.615 -7.318 70 HD1 TYR 11 HD2 TYR 11 1.729 -1.778 -7.416 71 HD2 TYR 11 HD1 TYR 11 -0.304 -5.221 -5.848 72 HE1 TYR 11 HE2 TYR 11 3.580 -2.137 -5.812 73 HE2 TYR 11 HE1 TYR 11 1.555 -5.576 -4.237 74 HH TYR 11 HH TYR 11 4.232 -3.271 -3.989 75 HA PRO 12 HA PRO 12 -1.902 -5.350 -7.662 76 1HB PRO 12 HB2 PRO 12 -3.480 -7.561 -8.123 77 2HB PRO 12 HB1 PRO 12 -4.129 -5.977 -7.664 78 1HG PRO 12 HG2 PRO 12 -4.140 -7.306 -10.338 79 2HG PRO 12 HG1 PRO 12 -5.274 -6.120 -9.671 80 1HD PRO 12 HD2 PRO 12 -3.200 -5.555 -11.500 81 2HD PRO 12 HD1 PRO 12 -4.110 -4.375 -10.584 82 H LYS 13 HN LYS 13 -0.688 -7.124 -6.888 83 HA LYS 13 HA LYS 13 0.916 -8.529 -8.961 84 1HB LYS 13 HB2 LYS 13 1.518 -7.299 -6.476 85 2HB LYS 13 HB1 LYS 13 1.779 -9.029 -6.263 86 1HG LYS 13 HG2 LYS 13 2.959 -8.744 -8.653 87 2HG LYS 13 HG1 LYS 13 3.187 -7.103 -8.053 88 1HD LYS 13 HD2 LYS 13 4.122 -8.112 -5.927 89 2HD LYS 13 HD1 LYS 13 4.103 -9.674 -6.746 90 1HE LYS 13 HE2 LYS 13 5.471 -7.263 -7.947 91 2HE LYS 13 HE1 LYS 13 6.306 -8.356 -6.844 92 1HZ LYS 13 HZ2 LYS 13 4.854 -9.375 -9.206 93 2HZ LYS 13 HZ1 LYS 13 6.459 -8.831 -9.327 94 3HZ LYS 13 HZ3 LYS 13 6.081 -10.131 -8.306 95 HA PRO 14 HA PRO 14 -1.184 -12.297 -8.019 96 1HB PRO 14 HB2 PRO 14 0.663 -14.022 -9.104 97 2HB PRO 14 HB1 PRO 14 -0.463 -13.052 -10.070 98 1HG PRO 14 HG2 PRO 14 2.459 -12.657 -9.632 99 2HG PRO 14 HG1 PRO 14 1.455 -12.168 -11.006 100 1HD PRO 14 HD2 PRO 14 2.367 -10.472 -8.964 101 2HD PRO 14 HD1 PRO 14 1.080 -10.099 -10.091 102 H ALA 15 HN ALA 15 1.180 -11.152 -6.230 103 HA ALA 15 HA ALA 15 1.063 -13.231 -4.237 104 1HB ALA 15 HB1 ALA 15 3.151 -13.430 -6.211 105 2HB ALA 15 HB3 ALA 15 3.869 -13.056 -4.644 106 3HB ALA 15 HB2 ALA 15 2.844 -14.479 -4.826 107 H CYS 16 HN CYS 16 0.747 -11.767 -2.597 108 HA CYS 16 HA CYS 16 2.135 -9.200 -2.587 109 1HB CYS 16 HB2 CYS 16 0.291 -10.555 -0.602 110 2HB CYS 16 HB1 CYS 16 1.026 -8.980 -0.306 111 H THR 17 HN THR 17 3.879 -8.622 -1.326 112 HA THR 17 HA THR 17 5.825 -10.477 -0.599 113 HB THR 17 HB THR 17 6.392 -8.580 1.197 114 HG1 THR 17 HG1 THR 17 4.510 -7.454 1.091 115 1HG2 THR 17 HG21 THR 17 6.627 -8.664 -1.778 116 2HG2 THR 17 HG23 THR 17 7.118 -7.185 -0.952 117 3HG2 THR 17 HG22 THR 17 7.893 -8.718 -0.550 118 H LEU 18 HN LEU 18 6.565 -10.793 1.824 119 HA LEU 18 HA LEU 18 4.135 -11.686 3.308 120 1HB LEU 18 HB2 LEU 18 6.960 -12.753 3.195 121 2HB LEU 18 HB1 LEU 18 5.878 -13.175 4.522 122 HG LEU 18 HG LEU 18 4.724 -13.434 1.804 123 1HD1 LEU 18 HD13 LEU 18 7.100 -15.014 2.759 124 2HD1 LEU 18 HD12 LEU 18 5.870 -15.799 1.768 125 3HD1 LEU 18 HD11 LEU 18 6.748 -14.403 1.141 126 1HD2 LEU 18 HD21 LEU 18 3.714 -14.071 4.095 127 2HD2 LEU 18 HD23 LEU 18 3.594 -15.268 2.804 128 3HD2 LEU 18 HD22 LEU 18 4.821 -15.444 4.059 129 H GLU 19 HN GLU 19 7.247 -9.998 3.635 130 HA GLU 19 HA GLU 19 7.399 -9.585 6.376 131 1HB GLU 19 HB2 GLU 19 8.155 -7.175 5.725 132 2HB GLU 19 HB1 GLU 19 9.100 -8.538 5.127 133 1HG GLU 19 HG2 GLU 19 6.864 -7.858 3.363 134 2HG GLU 19 HG1 GLU 19 8.004 -6.528 3.563 135 H TYR 20 HN TYR 20 6.526 -7.871 7.779 136 HA TYR 20 HA TYR 20 3.734 -7.252 7.012 137 1HB TYR 20 HB2 TYR 20 4.259 -8.351 9.219 138 2HB TYR 20 HB1 TYR 20 5.060 -6.857 9.704 139 HD1 TYR 20 HD2 TYR 20 1.983 -7.219 7.619 140 HD2 TYR 20 HD1 TYR 20 3.624 -6.032 11.408 141 HE1 TYR 20 HE2 TYR 20 -0.200 -6.248 8.255 142 HE2 TYR 20 HE1 TYR 20 1.432 -5.063 12.049 143 HH TYR 20 HH TYR 20 -0.977 -4.386 9.901 144 H ARG 21 HN ARG 21 3.253 -5.294 6.248 145 HA ARG 21 HA ARG 21 4.678 -2.915 7.308 146 1HB ARG 21 HB2 ARG 21 4.252 -3.379 4.342 147 2HB ARG 21 HB1 ARG 21 5.097 -2.026 5.095 148 1HG ARG 21 HG2 ARG 21 6.799 -3.563 5.983 149 2HG ARG 21 HG1 ARG 21 5.949 -4.932 5.264 150 1HD ARG 21 HD2 ARG 21 6.863 -4.541 3.239 151 2HD ARG 21 HD1 ARG 21 6.433 -2.831 3.309 152 HE ARG 21 HE ARG 21 8.979 -4.008 4.296 153 1HH1 ARG 21 HH11 ARG 21 7.575 -1.554 5.698 154 2HH1 ARG 21 HH12 ARG 21 8.519 -0.271 5.020 155 1HH2 ARG 21 HH21 ARG 21 9.923 -2.255 2.547 156 2HH2 ARG 21 HH22 ARG 21 9.849 -0.667 3.235 157 HA PRO 22 HA PRO 22 0.121 -2.497 7.171 158 1HB PRO 22 HB2 PRO 22 0.043 -1.036 9.531 159 2HB PRO 22 HB1 PRO 22 -0.064 -2.818 9.437 160 1HG PRO 22 HG2 PRO 22 2.262 -1.095 10.215 161 2HG PRO 22 HG1 PRO 22 1.842 -2.727 10.764 162 1HD PRO 22 HD2 PRO 22 3.825 -2.161 8.887 163 2HD PRO 22 HD1 PRO 22 3.012 -3.734 9.048 164 H LEU 23 HN LEU 23 0.103 -0.978 5.378 165 HA LEU 23 HA LEU 23 0.966 1.779 6.098 166 1HB LEU 23 HB2 LEU 23 -0.104 0.977 3.413 167 2HB LEU 23 HB1 LEU 23 1.081 2.222 3.810 168 HG LEU 23 HG LEU 23 1.746 -0.634 4.427 169 1HD1 LEU 23 HD13 LEU 23 1.379 0.573 1.751 170 2HD1 LEU 23 HD12 LEU 23 2.839 -0.382 2.003 171 3HD1 LEU 23 HD11 LEU 23 1.254 -1.112 2.259 172 1HD2 LEU 23 HD23 LEU 23 3.127 1.479 4.997 173 2HD2 LEU 23 HD22 LEU 23 3.965 0.132 4.225 174 3HD2 LEU 23 HD21 LEU 23 3.484 1.537 3.271 175 H CYS 24 HN CYS 24 -0.614 3.007 6.985 176 HA CYS 24 HA CYS 24 -3.420 2.242 6.645 177 1HB CYS 24 HB2 CYS 24 -1.938 4.013 8.401 178 2HB CYS 24 HB1 CYS 24 -3.287 4.875 7.676 179 H GLY 25 HN GLY 25 -4.523 2.794 4.827 180 1HA GLY 25 HA2 GLY 25 -3.409 4.438 2.832 181 2HA GLY 25 HA1 GLY 25 -5.094 4.024 2.904 182 H SER 26 HN SER 26 -5.491 6.268 2.161 183 HA SER 26 HA SER 26 -5.001 8.347 4.215 184 1HB SER 26 HB2 SER 26 -6.290 9.761 2.465 185 2HB SER 26 HB1 SER 26 -4.685 9.195 2.018 186 HG SER 26 HG SER 26 -7.163 8.538 1.016 187 H ASP 27 HN ASP 27 -7.420 6.098 3.308 188 HA ASP 27 HA ASP 27 -9.600 7.691 4.533 189 1HB ASP 27 HB2 ASP 27 -11.083 5.928 3.727 190 2HB ASP 27 HB1 ASP 27 -10.022 6.443 2.415 191 H ASN 28 HN ASN 28 -7.187 5.884 5.733 192 HA ASN 28 HA ASN 28 -6.948 5.089 7.957 193 1HB ASN 28 HB2 ASN 28 -9.123 6.419 8.405 194 2HB ASN 28 HB1 ASN 28 -9.950 4.880 8.167 195 1HD2 ASN 28 HD22 ASN 28 -9.277 3.876 11.459 196 2HD2 ASN 28 HD21 ASN 28 -10.305 3.817 10.109 197 H LYS 29 HN LYS 29 -7.308 3.544 5.411 198 HA LYS 29 HA LYS 29 -8.441 0.998 6.471 199 1HB LYS 29 HB2 LYS 29 -8.764 2.141 4.020 200 2HB LYS 29 HB1 LYS 29 -7.378 1.095 3.704 201 1HG LYS 29 HG2 LYS 29 -9.327 -0.324 5.290 202 2HG LYS 29 HG1 LYS 29 -10.095 0.330 3.844 203 1HD LYS 29 HD2 LYS 29 -8.886 -1.003 2.434 204 2HD LYS 29 HD1 LYS 29 -7.435 -0.912 3.432 205 1HE LYS 29 HE2 LYS 29 -7.946 -2.828 4.513 206 2HE LYS 29 HE1 LYS 29 -9.611 -2.314 4.782 207 1HZ LYS 29 HZ1 LYS 29 -9.181 -2.875 2.042 208 2HZ LYS 29 HZ3 LYS 29 -8.716 -4.209 2.980 209 3HZ LYS 29 HZ2 LYS 29 -10.288 -3.583 3.117 210 H THR 30 HN THR 30 -6.837 0.065 7.718 211 HA THR 30 HA THR 30 -4.028 0.284 7.104 212 HB THR 30 HB THR 30 -5.479 -1.701 8.877 213 HG1 THR 30 HG1 THR 30 -5.680 0.530 9.432 214 1HG2 THR 30 HG21 THR 30 -2.752 -1.560 8.001 215 2HG2 THR 30 HG23 THR 30 -2.816 -1.166 9.719 216 3HG2 THR 30 HG22 THR 30 -3.480 -2.694 9.139 217 H TYR 31 HN TYR 31 -2.944 -0.773 5.559 218 HA TYR 31 HA TYR 31 -4.115 -3.257 4.397 219 1HB TYR 31 HB2 TYR 31 -2.042 -1.286 3.409 220 2HB TYR 31 HB1 TYR 31 -2.353 -2.816 2.599 221 HD1 TYR 31 HD1 TYR 31 -3.955 0.354 3.718 222 HD2 TYR 31 HD2 TYR 31 -4.254 -3.100 1.185 223 HE1 TYR 31 HE1 TYR 31 -5.912 1.361 2.574 224 HE2 TYR 31 HE2 TYR 31 -6.204 -2.091 0.037 225 HH TYR 31 HH TYR 31 -7.069 1.182 0.415 226 H GLY 32 HN GLY 32 -3.208 -5.168 4.958 227 1HA GLY 32 HA2 GLY 32 -1.444 -5.616 6.965 228 2HA GLY 32 HA1 GLY 32 -1.518 -6.710 5.598 229 H ASN 33 HN ASN 33 -0.284 -5.592 3.556 230 HA ASN 33 HA ASN 33 2.209 -4.366 4.620 231 1HB ASN 33 HB2 ASN 33 3.607 -5.806 3.210 232 2HB ASN 33 HB1 ASN 33 2.691 -6.739 4.364 233 1HD2 ASN 33 HD22 ASN 33 2.226 -8.587 1.259 234 2HD2 ASN 33 HD21 ASN 33 3.407 -8.348 2.449 235 H LYS 34 HN LYS 34 3.622 -4.217 2.311 236 HA LYS 34 HA LYS 34 2.488 -1.928 1.068 237 1HB LYS 34 HB2 LYS 34 4.458 -2.376 -0.541 238 2HB LYS 34 HB1 LYS 34 4.832 -2.024 1.134 239 1HG LYS 34 HG2 LYS 34 5.677 -4.097 1.486 240 2HG LYS 34 HG1 LYS 34 4.348 -4.877 0.623 241 1HD LYS 34 HD2 LYS 34 6.562 -3.397 -0.813 242 2HD LYS 34 HD1 LYS 34 6.668 -5.116 -0.431 243 1HE LYS 34 HE2 LYS 34 4.365 -5.326 -1.571 244 2HE LYS 34 HE1 LYS 34 4.687 -3.720 -2.225 245 1HZ LYS 34 HZ1 LYS 34 6.998 -5.102 -2.654 246 2HZ LYS 34 HZ3 LYS 34 5.789 -6.243 -2.986 247 3HZ LYS 34 HZ2 LYS 34 5.807 -4.761 -3.817 248 H CYS 35 HN CYS 35 2.435 -5.348 0.106 249 HA CYS 35 HA CYS 35 1.591 -4.740 -2.594 250 1HB CYS 35 HB2 CYS 35 2.575 -6.903 -2.222 251 2HB CYS 35 HB1 CYS 35 1.432 -7.267 -0.931 252 H ASN 36 HN ASN 36 0.019 -5.073 0.492 253 HA ASN 36 HA ASN 36 -2.667 -5.331 -0.637 254 1HB ASN 36 HB2 ASN 36 -1.502 -5.020 2.104 255 2HB ASN 36 HB1 ASN 36 -3.191 -4.572 1.869 256 1HD2 ASN 36 HD22 ASN 36 -2.095 -8.515 1.576 257 2HD2 ASN 36 HD21 ASN 36 -0.907 -7.307 1.575 258 H PHE 37 HN PHE 37 -0.754 -2.729 0.891 259 HA PHE 37 HA PHE 37 -2.748 -0.683 0.615 260 1HB PHE 37 HB2 PHE 37 -0.623 -0.462 1.941 261 2HB PHE 37 HB1 PHE 37 0.250 -0.290 0.541 262 HD1 PHE 37 HD1 PHE 37 -3.020 1.119 1.610 263 HD2 PHE 37 HD2 PHE 37 0.874 1.744 -0.016 264 HE1 PHE 37 HE1 PHE 37 -3.590 3.505 1.204 265 HE2 PHE 37 HE2 PHE 37 0.333 4.128 -0.440 266 HZ PHE 37 HZ PHE 37 -1.911 5.024 0.175 267 H CYS 38 HN CYS 38 -0.208 -1.870 -1.356 268 HA CYS 38 HA CYS 38 -0.383 0.134 -3.419 269 1HB CYS 38 HB2 CYS 38 0.915 -2.551 -3.182 270 2HB CYS 38 HB1 CYS 38 0.693 -1.883 -4.792 271 H ASN 39 HN ASN 39 -1.773 -3.154 -3.150 272 HA ASN 39 HA ASN 39 -3.011 -3.281 -5.672 273 1HB ASN 39 HB2 ASN 39 -3.878 -4.310 -2.960 274 2HB ASN 39 HB1 ASN 39 -4.816 -4.630 -4.418 275 1HD2 ASN 39 HD22 ASN 39 -2.061 -7.238 -3.751 276 2HD2 ASN 39 HD21 ASN 39 -3.102 -6.473 -2.652 277 H ALA 40 HN ALA 40 -4.127 -1.701 -2.687 278 HA ALA 40 HA ALA 40 -6.657 -0.824 -3.702 279 1HB ALA 40 HB2 ALA 40 -4.856 0.365 -1.568 280 2HB ALA 40 HB1 ALA 40 -6.518 0.875 -1.863 281 3HB ALA 40 HB3 ALA 40 -6.185 -0.766 -1.311 282 H VAL 41 HN VAL 41 -3.397 0.519 -3.874 283 HA VAL 41 HA VAL 41 -4.135 3.095 -4.924 284 HB VAL 41 HB VAL 41 -1.588 1.481 -5.258 285 1HG1 VAL 41 HG13 VAL 41 -2.416 3.847 -6.573 286 2HG1 VAL 41 HG12 VAL 41 -1.249 4.343 -5.347 287 3HG1 VAL 41 HG11 VAL 41 -0.801 3.140 -6.556 288 1HG2 VAL 41 HG23 VAL 41 -2.383 2.127 -2.905 289 2HG2 VAL 41 HG22 VAL 41 -0.766 2.664 -3.361 290 3HG2 VAL 41 HG21 VAL 41 -2.112 3.801 -3.390 291 H VAL 42 HN VAL 42 -3.045 0.104 -6.542 292 HA VAL 42 HA VAL 42 -3.434 1.200 -9.185 293 HB VAL 42 HB VAL 42 -1.689 -0.444 -8.686 294 1HG1 VAL 42 HG12 VAL 42 -4.027 -1.950 -7.651 295 2HG1 VAL 42 HG11 VAL 42 -2.809 -2.895 -8.506 296 3HG1 VAL 42 HG13 VAL 42 -2.354 -1.942 -7.094 297 1HG2 VAL 42 HG21 VAL 42 -3.446 -0.459 -10.840 298 2HG2 VAL 42 HG23 VAL 42 -1.868 -1.241 -10.777 299 3HG2 VAL 42 HG22 VAL 42 -3.322 -2.157 -10.376 300 H GLU 43 HN GLU 43 -5.608 -0.221 -6.929 301 HA GLU 43 HA GLU 43 -7.365 -1.270 -9.041 302 1HB GLU 43 HB2 GLU 43 -8.832 -1.781 -7.054 303 2HB GLU 43 HB1 GLU 43 -7.342 -2.660 -7.065 304 1HG GLU 43 HG2 GLU 43 -7.241 -1.927 -4.945 305 2HG GLU 43 HG1 GLU 43 -6.681 -0.429 -5.673 306 H SER 44 HN SER 44 -6.786 1.579 -7.253 307 HA SER 44 HA SER 44 -9.510 2.622 -7.904 308 1HB SER 44 HB2 SER 44 -9.172 2.946 -5.597 309 2HB SER 44 HB1 SER 44 -7.465 3.320 -5.804 310 HG SER 44 HG SER 44 -9.539 4.982 -5.730 311 H ASN 45 HN ASN 45 -7.747 2.415 -10.021 312 HA ASN 45 HA ASN 45 -6.554 3.629 -11.630 313 1HB ASN 45 HB2 ASN 45 -7.522 6.000 -11.953 314 2HB ASN 45 HB1 ASN 45 -8.610 4.649 -12.199 315 1HD2 ASN 45 HD22 ASN 45 -9.458 7.350 -9.346 316 2HD2 ASN 45 HD21 ASN 45 -8.203 7.569 -10.468 317 H GLY 46 HN GLY 46 -5.116 3.448 -9.330 318 1HA GLY 46 HA2 GLY 46 -3.537 4.517 -7.964 319 2HA GLY 46 HA1 GLY 46 -3.046 5.228 -9.491 320 H THR 47 HN THR 47 -5.959 5.704 -7.522 321 HA THR 47 HA THR 47 -5.257 8.608 -7.402 322 HB THR 47 HB THR 47 -7.349 7.878 -8.735 323 HG1 THR 47 HG1 THR 47 -8.564 9.617 -7.476 324 1HG2 THR 47 HG23 THR 47 -7.945 6.711 -6.183 325 2HG2 THR 47 HG22 THR 47 -9.130 7.970 -6.518 326 3HG2 THR 47 HG21 THR 47 -8.897 6.651 -7.665 327 H LEU 48 HN LEU 48 -5.545 5.802 -5.604 328 HA LEU 48 HA LEU 48 -6.648 6.922 -3.173 329 1HB LEU 48 HB2 LEU 48 -6.966 4.618 -3.308 330 2HB LEU 48 HB1 LEU 48 -5.392 4.338 -4.044 331 HG LEU 48 HG LEU 48 -4.498 5.170 -1.683 332 1HD1 LEU 48 HD12 LEU 48 -7.383 4.533 -1.273 333 2HD1 LEU 48 HD11 LEU 48 -6.228 4.087 -0.016 334 3HD1 LEU 48 HD13 LEU 48 -6.387 5.773 -0.510 335 1HD2 LEU 48 HD23 LEU 48 -5.455 2.531 -2.656 336 2HD2 LEU 48 HD22 LEU 48 -3.844 3.022 -2.130 337 3HD2 LEU 48 HD21 LEU 48 -5.084 2.644 -0.935 338 H THR 49 HN THR 49 -5.537 7.970 -1.614 339 HA THR 49 HA THR 49 -2.554 8.023 -1.806 340 HB THR 49 HB THR 49 -2.561 10.252 -1.140 341 HG1 THR 49 HG1 THR 49 -3.643 10.714 0.577 342 1HG2 THR 49 HG22 THR 49 -3.892 9.997 -3.262 343 2HG2 THR 49 HG21 THR 49 -5.358 10.060 -2.283 344 3HG2 THR 49 HG23 THR 49 -4.277 11.452 -2.343 345 H LEU 50 HN LEU 50 -1.556 8.273 0.507 346 HA LEU 50 HA LEU 50 -3.216 6.591 2.289 347 1HB LEU 50 HB2 LEU 50 -1.456 5.210 2.495 348 2HB LEU 50 HB1 LEU 50 -0.745 6.082 1.152 349 HG LEU 50 HG LEU 50 -0.273 7.383 3.753 350 1HD1 LEU 50 HD13 LEU 50 0.594 4.568 3.167 351 2HD1 LEU 50 HD12 LEU 50 1.491 5.619 4.264 352 3HD1 LEU 50 HD11 LEU 50 -0.183 5.189 4.623 353 1HD2 LEU 50 HD21 LEU 50 0.787 7.737 1.384 354 2HD2 LEU 50 HD23 LEU 50 1.839 7.770 2.799 355 3HD2 LEU 50 HD22 LEU 50 1.752 6.320 1.798 356 H SER 51 HN SER 51 -2.451 6.771 4.623 357 HA SER 51 HA SER 51 -2.486 9.624 5.399 358 1HB SER 51 HB2 SER 51 -4.206 8.086 6.165 359 2HB SER 51 HB1 SER 51 -3.148 7.132 7.066 360 HG SER 51 HG SER 51 -4.223 8.805 8.280 361 H HIS 52 HN HIS 52 -0.628 6.778 5.484 362 HA HIS 52 HA HIS 52 1.857 7.839 5.941 363 1HB HIS 52 HB2 HIS 52 2.204 7.515 8.444 364 2HB HIS 52 HB1 HIS 52 1.258 8.925 7.981 365 HD1 HIS 52 HD1 HIS 52 1.033 5.637 9.702 366 HD2 HIS 52 HD2 HIS 52 -1.572 8.678 8.526 367 HE1 HIS 52 HE1 HIS 52 -1.155 5.190 10.886 368 H PHE 53 HN PHE 53 3.493 6.262 6.646 369 HA PHE 53 HA PHE 53 2.658 3.527 6.009 370 1HB PHE 53 HB2 PHE 53 5.330 4.781 6.670 371 2HB PHE 53 HB1 PHE 53 5.124 3.056 6.373 372 HD1 PHE 53 HD2 PHE 53 3.987 6.283 4.823 373 HD2 PHE 53 HD1 PHE 53 5.583 2.343 4.205 374 HE1 PHE 53 HE2 PHE 53 4.065 6.698 2.383 375 HE2 PHE 53 HE1 PHE 53 5.661 2.759 1.761 376 HZ PHE 53 HZ PHE 53 4.902 4.938 0.849 377 H GLY 54 HN GLY 54 1.786 2.328 7.595 378 1HA GLY 54 HA2 GLY 54 2.713 1.122 9.717 379 2HA GLY 54 HA1 GLY 54 2.600 2.709 10.385 380 H LYS 55 HN LYS 55 1.071 1.240 11.751 381 HA LYS 55 HA LYS 55 -1.608 0.939 10.606 382 1HB LYS 55 HB2 LYS 55 -1.772 0.796 13.444 383 2HB LYS 55 HB1 LYS 55 -1.841 -0.532 12.294 384 1HG LYS 55 HG2 LYS 55 0.652 -0.646 12.330 385 2HG LYS 55 HG1 LYS 55 0.658 0.604 13.576 386 1HD LYS 55 HD2 LYS 55 -1.063 -1.803 14.014 387 2HD LYS 55 HD1 LYS 55 0.680 -1.980 14.222 388 1HE LYS 55 HE2 LYS 55 0.647 -0.850 16.174 389 2HE LYS 55 HE1 LYS 55 -0.303 0.460 15.472 390 1HZ LYS 55 HZ2 LYS 55 -2.071 -1.591 15.637 391 2HZ LYS 55 HZ1 LYS 55 -1.159 -1.771 17.058 392 3HZ LYS 55 HZ3 LYS 55 -1.948 -0.305 16.739 393 H CYS 56 HN CYS 56 -3.428 2.229 11.226 394 HA CYS 56 HA CYS 56 -2.934 5.013 11.463 395 1HB CYS 56 HB2 CYS 56 -5.385 3.316 11.904 396 2HB CYS 56 HB1 CYS 56 -5.423 5.057 12.188 No H/Q in entry = 396 Start of MODEL 48 Raw file had 401 H/Q atoms Start of MODEL 48 1 1H LEU 1 HT1 LEU 1 15.837 5.642 0.436 2 2H LEU 1 HT3 LEU 1 15.819 3.946 0.370 3 3H LEU 1 HT2 LEU 1 15.800 4.851 -1.068 4 HA LEU 1 HA LEU 1 13.606 5.034 -1.045 5 1HB LEU 1 HB2 LEU 1 14.271 2.741 0.347 6 2HB LEU 1 HB1 LEU 1 13.131 3.535 1.434 7 HG LEU 1 HG LEU 1 11.712 3.884 -0.742 8 1HD1 LEU 1 HD11 LEU 1 13.832 2.797 -1.978 9 2HD1 LEU 1 HD13 LEU 1 12.953 1.313 -1.607 10 3HD1 LEU 1 HD12 LEU 1 12.187 2.573 -2.575 11 1HD2 LEU 1 HD21 LEU 1 11.482 2.219 1.329 12 2HD2 LEU 1 HD23 LEU 1 10.429 2.071 -0.078 13 3HD2 LEU 1 HD22 LEU 1 11.829 1.012 0.092 14 H ALA 2 HN ALA 2 12.359 6.746 -0.485 15 HA ALA 2 HA ALA 2 11.913 7.470 2.308 16 1HB ALA 2 HB1 ALA 2 14.140 8.613 1.078 17 2HB ALA 2 HB3 ALA 2 12.889 9.846 0.920 18 3HB ALA 2 HB2 ALA 2 13.321 9.228 2.515 19 H ALA 3 HN ALA 3 10.890 10.009 1.980 20 HA ALA 3 HA ALA 3 9.118 11.238 1.017 21 1HB ALA 3 HB3 ALA 3 10.279 10.139 -1.170 22 2HB ALA 3 HB2 ALA 3 8.714 9.330 -1.222 23 3HB ALA 3 HB1 ALA 3 8.796 11.090 -1.244 24 H VAL 4 HN VAL 4 6.785 11.029 0.951 25 HA VAL 4 HA VAL 4 5.855 8.553 2.291 26 HB VAL 4 HB VAL 4 4.253 11.060 1.730 27 1HG1 VAL 4 HG12 VAL 4 3.932 8.579 3.350 28 2HG1 VAL 4 HG11 VAL 4 3.336 10.080 4.058 29 3HG1 VAL 4 HG13 VAL 4 2.715 9.531 2.501 30 1HG2 VAL 4 HG22 VAL 4 6.547 11.217 3.084 31 2HG2 VAL 4 HG21 VAL 4 5.110 12.084 3.624 32 3HG2 VAL 4 HG23 VAL 4 5.551 10.553 4.380 33 H SER 5 HN SER 5 6.224 7.485 0.068 34 HA SER 5 HA SER 5 3.622 7.296 -1.268 35 1HB SER 5 HB2 SER 5 4.742 9.222 -2.418 36 2HB SER 5 HB1 SER 5 6.058 8.141 -2.867 37 HG SER 5 HG SER 5 3.335 7.625 -3.465 38 H VAL 6 HN VAL 6 3.409 5.106 -1.323 39 HA VAL 6 HA VAL 6 5.788 3.388 -1.479 40 HB VAL 6 HB VAL 6 2.924 2.445 -1.603 41 1HG1 VAL 6 HG12 VAL 6 5.119 0.997 -1.832 42 2HG1 VAL 6 HG11 VAL 6 5.180 1.182 -0.079 43 3HG1 VAL 6 HG13 VAL 6 3.782 0.419 -0.838 44 1HG2 VAL 6 HG21 VAL 6 4.072 4.061 0.448 45 2HG2 VAL 6 HG23 VAL 6 2.513 3.237 0.465 46 3HG2 VAL 6 HG22 VAL 6 3.950 2.417 1.075 47 H ASP 7 HN ASP 7 6.133 1.845 -3.184 48 HA ASP 7 HA ASP 7 5.585 2.852 -5.828 49 1HB ASP 7 HB2 ASP 7 7.528 1.321 -4.998 50 2HB ASP 7 HB1 ASP 7 6.386 0.002 -5.258 51 H CYS 8 HN CYS 8 3.977 2.231 -7.289 52 HA CYS 8 HA CYS 8 2.278 -0.080 -6.646 53 1HB CYS 8 HB2 CYS 8 1.433 2.014 -5.389 54 2HB CYS 8 HB1 CYS 8 0.967 2.613 -6.976 55 H SER 9 HN SER 9 4.009 1.275 -8.895 56 HA SER 9 HA SER 9 2.002 1.374 -11.062 57 1HB SER 9 HB2 SER 9 3.861 3.035 -10.983 58 2HB SER 9 HB1 SER 9 5.012 1.719 -11.189 59 HG SER 9 HG SER 9 4.664 2.173 -13.231 60 H GLU 10 HN GLU 10 2.980 -1.174 -9.546 61 HA GLU 10 HA GLU 10 3.484 -2.727 -12.050 62 1HB GLU 10 HB2 GLU 10 5.098 -4.124 -10.899 63 2HB GLU 10 HB1 GLU 10 5.584 -2.439 -10.714 64 1HG GLU 10 HG2 GLU 10 3.758 -3.302 -8.602 65 2HG GLU 10 HG1 GLU 10 5.238 -4.259 -8.642 66 H TYR 11 HN TYR 11 1.456 -2.258 -9.469 67 HA TYR 11 HA TYR 11 0.757 -5.076 -9.102 68 1HB TYR 11 HB2 TYR 11 -0.067 -2.472 -7.839 69 2HB TYR 11 HB1 TYR 11 -0.899 -3.967 -7.455 70 HD1 TYR 11 HD2 TYR 11 2.275 -2.117 -7.185 71 HD2 TYR 11 HD1 TYR 11 0.252 -5.798 -6.267 72 HE1 TYR 11 HE2 TYR 11 4.103 -2.736 -5.631 73 HE2 TYR 11 HE1 TYR 11 2.082 -6.409 -4.704 74 HH TYR 11 HH TYR 11 4.259 -5.912 -4.146 75 HA PRO 12 HA PRO 12 -1.508 -5.539 -8.003 76 1HB PRO 12 HB2 PRO 12 -2.851 -7.769 -8.888 77 2HB PRO 12 HB1 PRO 12 -3.660 -6.291 -8.333 78 1HG PRO 12 HG2 PRO 12 -3.217 -7.254 -11.141 79 2HG PRO 12 HG1 PRO 12 -4.570 -6.321 -10.475 80 1HD PRO 12 HD2 PRO 12 -2.472 -5.207 -11.931 81 2HD PRO 12 HD1 PRO 12 -3.519 -4.328 -10.874 82 H LYS 13 HN LYS 13 -0.358 -7.379 -7.270 83 HA LYS 13 HA LYS 13 1.465 -8.604 -9.299 84 1HB LYS 13 HB2 LYS 13 2.014 -7.214 -6.884 85 2HB LYS 13 HB1 LYS 13 2.408 -8.909 -6.607 86 1HG LYS 13 HG2 LYS 13 3.456 -8.552 -9.099 87 2HG LYS 13 HG1 LYS 13 3.689 -6.945 -8.413 88 1HD LYS 13 HD2 LYS 13 4.760 -8.021 -6.412 89 2HD LYS 13 HD1 LYS 13 4.657 -9.570 -7.250 90 1HE LYS 13 HE2 LYS 13 6.604 -9.090 -8.272 91 2HE LYS 13 HE1 LYS 13 5.790 -7.763 -9.102 92 1HZ LYS 13 HZ2 LYS 13 6.198 -6.603 -6.792 93 2HZ LYS 13 HZ1 LYS 13 7.484 -7.710 -6.721 94 3HZ LYS 13 HZ3 LYS 13 7.386 -6.607 -8.005 95 HA PRO 14 HA PRO 14 -0.374 -12.444 -8.162 96 1HB PRO 14 HB2 PRO 14 1.576 -14.105 -9.157 97 2HB PRO 14 HB1 PRO 14 0.402 -13.246 -10.171 98 1HG PRO 14 HG2 PRO 14 3.292 -12.653 -9.727 99 2HG PRO 14 HG1 PRO 14 2.280 -12.304 -11.137 100 1HD PRO 14 HD2 PRO 14 3.056 -10.440 -9.195 101 2HD PRO 14 HD1 PRO 14 1.749 -10.220 -10.337 102 H ALA 15 HN ALA 15 1.892 -11.090 -6.378 103 HA ALA 15 HA ALA 15 1.936 -13.257 -4.423 104 1HB ALA 15 HB2 ALA 15 4.442 -12.429 -5.893 105 2HB ALA 15 HB1 ALA 15 4.503 -13.155 -4.288 106 3HB ALA 15 HB3 ALA 15 3.816 -14.057 -5.638 107 H CYS 16 HN CYS 16 1.447 -12.115 -2.606 108 HA CYS 16 HA CYS 16 2.345 -9.311 -2.376 109 1HB CYS 16 HB2 CYS 16 0.565 -10.992 -0.580 110 2HB CYS 16 HB1 CYS 16 0.920 -9.289 -0.326 111 H THR 17 HN THR 17 3.974 -8.652 -1.009 112 HA THR 17 HA THR 17 5.961 -10.364 -0.077 113 HB THR 17 HB THR 17 6.454 -8.532 1.642 114 HG1 THR 17 HG1 THR 17 5.184 -6.658 1.381 115 1HG2 THR 17 HG23 THR 17 7.160 -8.659 -0.873 116 2HG2 THR 17 HG22 THR 17 5.996 -7.348 -1.083 117 3HG2 THR 17 HG21 THR 17 7.373 -7.141 0.001 118 H LEU 18 HN LEU 18 6.466 -10.748 2.374 119 HA LEU 18 HA LEU 18 3.941 -11.734 3.629 120 1HB LEU 18 HB2 LEU 18 6.784 -12.762 3.770 121 2HB LEU 18 HB1 LEU 18 5.517 -13.314 4.866 122 HG LEU 18 HG LEU 18 5.101 -13.358 1.882 123 1HD1 LEU 18 HD13 LEU 18 7.209 -14.677 2.956 124 2HD1 LEU 18 HD12 LEU 18 5.934 -15.859 3.250 125 3HD1 LEU 18 HD11 LEU 18 6.267 -15.310 1.607 126 1HD2 LEU 18 HD22 LEU 18 3.603 -14.068 4.222 127 2HD2 LEU 18 HD21 LEU 18 3.114 -14.198 2.532 128 3HD2 LEU 18 HD23 LEU 18 3.949 -15.541 3.316 129 H GLU 19 HN GLU 19 7.018 -10.076 4.268 130 HA GLU 19 HA GLU 19 6.966 -9.780 7.022 131 1HB GLU 19 HB2 GLU 19 7.773 -7.349 6.526 132 2HB GLU 19 HB1 GLU 19 8.752 -8.697 5.948 133 1HG GLU 19 HG2 GLU 19 6.733 -8.103 3.990 134 2HG GLU 19 HG1 GLU 19 7.592 -6.618 4.404 135 H TYR 20 HN TYR 20 5.959 -8.210 8.459 136 HA TYR 20 HA TYR 20 3.273 -7.420 7.468 137 1HB TYR 20 HB2 TYR 20 3.410 -8.796 9.533 138 2HB TYR 20 HB1 TYR 20 4.330 -7.506 10.308 139 HD1 TYR 20 HD2 TYR 20 1.309 -7.497 8.073 140 HD2 TYR 20 HD1 TYR 20 2.995 -6.414 11.874 141 HE1 TYR 20 HE2 TYR 20 -0.804 -6.341 8.678 142 HE2 TYR 20 HE1 TYR 20 0.885 -5.263 12.481 143 HH TYR 20 HH TYR 20 -1.179 -4.162 10.727 144 H ARG 21 HN ARG 21 3.693 -5.482 6.411 145 HA ARG 21 HA ARG 21 4.604 -3.237 8.168 146 1HB ARG 21 HB2 ARG 21 5.312 -2.144 5.944 147 2HB ARG 21 HB1 ARG 21 6.336 -3.448 6.544 148 1HG ARG 21 HG2 ARG 21 4.911 -5.019 5.097 149 2HG ARG 21 HG1 ARG 21 4.285 -3.561 4.328 150 1HD ARG 21 HD2 ARG 21 7.067 -4.683 4.275 151 2HD ARG 21 HD1 ARG 21 6.097 -4.050 2.946 152 HE ARG 21 HE ARG 21 6.467 -1.768 4.198 153 1HH1 ARG 21 HH21 ARG 21 8.432 -3.415 5.996 154 2HH1 ARG 21 HH22 ARG 21 9.943 -2.903 5.320 155 1HH2 ARG 21 HH11 ARG 21 8.511 -1.530 2.477 156 2HH2 ARG 21 HH12 ARG 21 9.988 -1.838 3.327 157 HA PRO 22 HA PRO 22 0.265 -2.593 7.005 158 1HB PRO 22 HB2 PRO 22 -0.273 -1.018 9.209 159 2HB PRO 22 HB1 PRO 22 -0.376 -2.792 9.193 160 1HG PRO 22 HG2 PRO 22 1.767 -1.035 10.330 161 2HG PRO 22 HG1 PRO 22 1.210 -2.627 10.880 162 1HD PRO 22 HD2 PRO 22 3.545 -2.198 9.417 163 2HD PRO 22 HD1 PRO 22 2.680 -3.750 9.499 164 H LEU 23 HN LEU 23 0.132 -1.144 5.303 165 HA LEU 23 HA LEU 23 1.240 1.585 5.764 166 1HB LEU 23 HB2 LEU 23 0.230 0.403 3.168 167 2HB LEU 23 HB1 LEU 23 1.278 1.808 3.380 168 HG LEU 23 HG LEU 23 2.303 -0.649 4.641 169 1HD1 LEU 23 HD13 LEU 23 1.115 -1.096 2.233 170 2HD1 LEU 23 HD12 LEU 23 2.737 -0.631 1.723 171 3HD1 LEU 23 HD11 LEU 23 2.512 -1.993 2.822 172 1HD2 LEU 23 HD22 LEU 23 3.535 1.514 4.371 173 2HD2 LEU 23 HD21 LEU 23 4.378 0.136 3.662 174 3HD2 LEU 23 HD23 LEU 23 3.505 1.263 2.625 175 H CYS 24 HN CYS 24 -0.200 3.141 6.308 176 HA CYS 24 HA CYS 24 -3.077 2.611 6.168 177 1HB CYS 24 HB2 CYS 24 -2.494 3.873 8.080 178 2HB CYS 24 HB1 CYS 24 -1.373 4.868 7.183 179 H GLY 25 HN GLY 25 -4.464 3.360 4.608 180 1HA GLY 25 HA2 GLY 25 -3.451 4.420 2.157 181 2HA GLY 25 HA1 GLY 25 -5.087 4.368 2.590 182 H SER 26 HN SER 26 -4.923 6.683 1.478 183 HA SER 26 HA SER 26 -3.887 8.658 3.439 184 1HB SER 26 HB2 SER 26 -3.601 8.797 0.856 185 2HB SER 26 HB1 SER 26 -5.274 9.345 0.850 186 HG SER 26 HG SER 26 -3.866 11.108 1.023 187 H ASP 27 HN ASP 27 -6.589 6.904 3.318 188 HA ASP 27 HA ASP 27 -8.277 9.199 4.219 189 1HB ASP 27 HB2 ASP 27 -10.242 7.705 3.527 190 2HB ASP 27 HB1 ASP 27 -9.304 8.435 2.227 191 H ASN 28 HN ASN 28 -7.030 6.044 4.931 192 HA ASN 28 HA ASN 28 -6.907 5.698 7.477 193 1HB ASN 28 HB2 ASN 28 -8.897 7.009 8.012 194 2HB ASN 28 HB1 ASN 28 -9.914 5.879 7.116 195 1HD2 ASN 28 HD22 ASN 28 -10.427 4.205 10.188 196 2HD2 ASN 28 HD21 ASN 28 -11.132 5.056 8.901 197 H LYS 29 HN LYS 29 -7.219 4.195 4.744 198 HA LYS 29 HA LYS 29 -8.368 1.668 5.827 199 1HB LYS 29 HB2 LYS 29 -7.352 1.742 3.033 200 2HB LYS 29 HB1 LYS 29 -8.827 1.033 3.681 201 1HG LYS 29 HG2 LYS 29 -9.628 3.451 4.046 202 2HG LYS 29 HG1 LYS 29 -8.307 3.915 2.973 203 1HD LYS 29 HD2 LYS 29 -10.396 1.847 2.244 204 2HD LYS 29 HD1 LYS 29 -10.525 3.552 1.809 205 1HE LYS 29 HE2 LYS 29 -8.317 3.381 0.653 206 2HE LYS 29 HE1 LYS 29 -8.302 1.653 1.004 207 1HZ LYS 29 HZ2 LYS 29 -10.400 3.072 -0.548 208 2HZ LYS 29 HZ1 LYS 29 -9.158 2.126 -1.216 209 3HZ LYS 29 HZ3 LYS 29 -10.343 1.402 -0.241 210 H THR 30 HN THR 30 -6.780 0.721 7.068 211 HA THR 30 HA THR 30 -3.967 0.782 6.327 212 HB THR 30 HB THR 30 -5.565 -0.675 8.437 213 HG1 THR 30 HG1 THR 30 -5.120 1.348 9.038 214 1HG2 THR 30 HG22 THR 30 -2.667 -1.056 7.665 215 2HG2 THR 30 HG21 THR 30 -3.241 -1.382 9.300 216 3HG2 THR 30 HG23 THR 30 -3.895 -2.291 7.938 217 H TYR 31 HN TYR 31 -2.715 -0.977 5.589 218 HA TYR 31 HA TYR 31 -4.220 -3.336 4.546 219 1HB TYR 31 HB2 TYR 31 -2.253 -1.555 3.117 220 2HB TYR 31 HB1 TYR 31 -2.497 -3.228 2.610 221 HD1 TYR 31 HD1 TYR 31 -4.158 0.048 3.099 222 HD2 TYR 31 HD2 TYR 31 -4.540 -3.929 1.530 223 HE1 TYR 31 HE1 TYR 31 -6.242 0.709 1.930 224 HE2 TYR 31 HE2 TYR 31 -6.622 -3.269 0.358 225 HH TYR 31 HH TYR 31 -8.444 -1.405 0.762 226 H GLY 32 HN GLY 32 -3.149 -5.303 4.878 227 1HA GLY 32 HA2 GLY 32 -1.398 -5.555 6.989 228 2HA GLY 32 HA1 GLY 32 -1.472 -6.751 5.712 229 H ASN 33 HN ASN 33 -0.361 -5.574 3.558 230 HA ASN 33 HA ASN 33 2.128 -4.266 4.478 231 1HB ASN 33 HB2 ASN 33 3.586 -5.785 3.291 232 2HB ASN 33 HB1 ASN 33 2.605 -6.696 4.412 233 1HD2 ASN 33 HD22 ASN 33 2.333 -8.673 1.380 234 2HD2 ASN 33 HD21 ASN 33 3.401 -8.405 2.672 235 H LYS 34 HN LYS 34 3.468 -4.458 2.024 236 HA LYS 34 HA LYS 34 2.297 -2.261 0.675 237 1HB LYS 34 HB2 LYS 34 4.255 -2.254 -0.546 238 2HB LYS 34 HB1 LYS 34 4.768 -3.142 0.870 239 1HG LYS 34 HG2 LYS 34 4.402 -5.271 -0.299 240 2HG LYS 34 HG1 LYS 34 3.834 -4.398 -1.727 241 1HD LYS 34 HD2 LYS 34 6.541 -3.782 -0.568 242 2HD LYS 34 HD1 LYS 34 6.329 -5.170 -1.637 243 1HE LYS 34 HE2 LYS 34 6.737 -3.605 -3.261 244 2HE LYS 34 HE1 LYS 34 5.011 -3.300 -3.074 245 1HZ LYS 34 HZ1 LYS 34 6.019 -1.778 -1.130 246 2HZ LYS 34 HZ3 LYS 34 7.276 -1.684 -2.265 247 3HZ LYS 34 HZ2 LYS 34 5.703 -1.213 -2.702 248 H CYS 35 HN CYS 35 2.619 -5.674 -0.460 249 HA CYS 35 HA CYS 35 1.361 -5.292 -2.942 250 1HB CYS 35 HB2 CYS 35 2.370 -7.421 -2.382 251 2HB CYS 35 HB1 CYS 35 1.221 -7.662 -1.069 252 H ASN 36 HN ASN 36 -0.078 -5.648 0.261 253 HA ASN 36 HA ASN 36 -2.797 -5.801 -0.762 254 1HB ASN 36 HB2 ASN 36 -1.526 -5.605 1.940 255 2HB ASN 36 HB1 ASN 36 -3.240 -5.225 1.779 256 1HD2 ASN 36 HD22 ASN 36 -1.972 -9.076 1.440 257 2HD2 ASN 36 HD21 ASN 36 -0.869 -7.802 1.615 258 H PHE 37 HN PHE 37 -0.721 -3.224 0.531 259 HA PHE 37 HA PHE 37 -2.814 -1.255 0.708 260 1HB PHE 37 HB2 PHE 37 -0.677 -0.974 1.856 261 2HB PHE 37 HB1 PHE 37 0.161 -0.814 0.447 262 HD1 PHE 37 HD1 PHE 37 -3.144 0.540 1.279 263 HD2 PHE 37 HD2 PHE 37 0.917 1.331 0.258 264 HE1 PHE 37 HE1 PHE 37 -3.705 2.945 1.007 265 HE2 PHE 37 HE2 PHE 37 0.396 3.733 -0.023 266 HZ PHE 37 HZ PHE 37 -1.911 4.557 0.361 267 H CYS 38 HN CYS 38 -0.259 -1.703 -1.609 268 HA CYS 38 HA CYS 38 -1.065 0.340 -3.396 269 1HB CYS 38 HB2 CYS 38 1.132 -0.417 -3.720 270 2HB CYS 38 HB1 CYS 38 0.660 -2.114 -3.691 271 H ASN 39 HN ASN 39 -1.628 -3.229 -3.635 272 HA ASN 39 HA ASN 39 -3.103 -3.339 -5.964 273 1HB ASN 39 HB2 ASN 39 -3.697 -4.694 -3.314 274 2HB ASN 39 HB1 ASN 39 -4.569 -5.079 -4.800 275 1HD2 ASN 39 HD22 ASN 39 -1.911 -7.531 -4.952 276 2HD2 ASN 39 HD21 ASN 39 -3.457 -7.296 -4.296 277 H ALA 40 HN ALA 40 -4.036 -1.854 -2.946 278 HA ALA 40 HA ALA 40 -6.807 -1.398 -3.723 279 1HB ALA 40 HB3 ALA 40 -5.969 -1.451 -1.331 280 2HB ALA 40 HB2 ALA 40 -5.150 0.078 -1.650 281 3HB ALA 40 HB1 ALA 40 -6.909 -0.013 -1.729 282 H VAL 41 HN VAL 41 -3.861 0.576 -3.488 283 HA VAL 41 HA VAL 41 -4.857 2.991 -4.571 284 HB VAL 41 HB VAL 41 -2.104 1.747 -4.810 285 1HG1 VAL 41 HG13 VAL 41 -2.696 3.636 -6.440 286 2HG1 VAL 41 HG12 VAL 41 -2.804 4.679 -5.022 287 3HG1 VAL 41 HG11 VAL 41 -1.278 3.892 -5.423 288 1HG2 VAL 41 HG23 VAL 41 -3.107 2.173 -2.493 289 2HG2 VAL 41 HG22 VAL 41 -1.556 2.943 -2.824 290 3HG2 VAL 41 HG21 VAL 41 -3.043 3.889 -2.894 291 H VAL 42 HN VAL 42 -2.908 0.564 -6.343 292 HA VAL 42 HA VAL 42 -3.313 1.621 -8.896 293 HB VAL 42 HB VAL 42 -1.575 0.011 -8.467 294 1HG1 VAL 42 HG12 VAL 42 -3.573 -1.352 -7.018 295 2HG1 VAL 42 HG11 VAL 42 -3.078 -2.428 -8.326 296 3HG1 VAL 42 HG13 VAL 42 -1.876 -1.798 -7.200 297 1HG2 VAL 42 HG23 VAL 42 -2.823 0.077 -10.710 298 2HG2 VAL 42 HG22 VAL 42 -1.812 -1.331 -10.388 299 3HG2 VAL 42 HG21 VAL 42 -3.562 -1.438 -10.194 300 H GLU 43 HN GLU 43 -5.454 -0.535 -7.041 301 HA GLU 43 HA GLU 43 -7.126 -0.920 -9.462 302 1HB GLU 43 HB2 GLU 43 -6.627 -2.587 -7.309 303 2HB GLU 43 HB1 GLU 43 -8.207 -1.935 -6.934 304 1HG GLU 43 HG2 GLU 43 -8.201 -2.541 -9.707 305 2HG GLU 43 HG1 GLU 43 -7.526 -3.935 -8.865 306 H SER 44 HN SER 44 -6.809 1.371 -7.059 307 HA SER 44 HA SER 44 -9.729 2.018 -7.115 308 1HB SER 44 HB2 SER 44 -9.036 1.833 -4.854 309 2HB SER 44 HB1 SER 44 -7.523 2.679 -5.163 310 HG SER 44 HG SER 44 -8.546 4.551 -5.110 311 H ASN 45 HN ASN 45 -7.734 2.708 -9.264 312 HA ASN 45 HA ASN 45 -7.192 4.588 -10.573 313 1HB ASN 45 HB2 ASN 45 -9.601 5.608 -9.045 314 2HB ASN 45 HB1 ASN 45 -8.834 6.510 -10.353 315 1HD2 ASN 45 HD22 ASN 45 -10.796 4.769 -12.696 316 2HD2 ASN 45 HD21 ASN 45 -10.165 6.252 -12.164 317 H GLY 46 HN GLY 46 -5.843 4.219 -8.038 318 1HA GLY 46 HA2 GLY 46 -4.498 5.362 -6.514 319 2HA GLY 46 HA1 GLY 46 -4.271 6.506 -7.825 320 H THR 47 HN THR 47 -7.302 5.799 -6.140 321 HA THR 47 HA THR 47 -7.428 8.666 -5.331 322 HB THR 47 HB THR 47 -9.821 8.320 -5.087 323 HG1 THR 47 HG1 THR 47 -10.521 6.405 -4.656 324 1HG2 THR 47 HG22 THR 47 -8.759 6.981 -7.589 325 2HG2 THR 47 HG21 THR 47 -10.397 7.605 -7.391 326 3HG2 THR 47 HG23 THR 47 -9.023 8.711 -7.371 327 H LEU 48 HN LEU 48 -6.653 5.635 -4.125 328 HA LEU 48 HA LEU 48 -7.689 5.989 -1.416 329 1HB LEU 48 HB2 LEU 48 -7.534 3.729 -1.870 330 2HB LEU 48 HB1 LEU 48 -6.155 3.942 -2.941 331 HG LEU 48 HG LEU 48 -4.657 4.216 -1.052 332 1HD1 LEU 48 HD11 LEU 48 -7.099 4.868 0.296 333 2HD1 LEU 48 HD13 LEU 48 -6.330 3.526 1.141 334 3HD1 LEU 48 HD12 LEU 48 -5.447 5.027 0.884 335 1HD2 LEU 48 HD22 LEU 48 -5.561 1.889 -1.809 336 2HD2 LEU 48 HD21 LEU 48 -4.667 1.989 -0.293 337 3HD2 LEU 48 HD23 LEU 48 -6.428 1.906 -0.274 338 H THR 49 HN THR 49 -4.473 5.819 -2.838 339 HA THR 49 HA THR 49 -2.430 6.717 -2.242 340 HB THR 49 HB THR 49 -2.931 8.987 -0.844 341 HG1 THR 49 HG1 THR 49 -5.105 8.811 -2.596 342 1HG2 THR 49 HG22 THR 49 -2.658 8.242 -3.678 343 2HG2 THR 49 HG21 THR 49 -3.354 9.838 -3.393 344 3HG2 THR 49 HG23 THR 49 -1.766 9.439 -2.736 345 H LEU 50 HN LEU 50 -1.344 7.793 -0.082 346 HA LEU 50 HA LEU 50 -2.189 6.083 2.180 347 1HB LEU 50 HB2 LEU 50 -0.221 5.212 1.091 348 2HB LEU 50 HB1 LEU 50 0.531 6.803 1.066 349 HG LEU 50 HG LEU 50 -0.053 6.339 3.752 350 1HD1 LEU 50 HD11 LEU 50 -0.391 3.945 2.767 351 2HD1 LEU 50 HD13 LEU 50 1.370 3.933 2.690 352 3HD1 LEU 50 HD12 LEU 50 0.556 4.148 4.241 353 1HD2 LEU 50 HD23 LEU 50 2.254 6.585 1.958 354 2HD2 LEU 50 HD22 LEU 50 1.996 7.298 3.550 355 3HD2 LEU 50 HD21 LEU 50 2.599 5.647 3.410 356 H SER 51 HN SER 51 -1.696 6.957 4.319 357 HA SER 51 HA SER 51 -1.490 9.934 4.311 358 1HB SER 51 HB2 SER 51 -3.419 8.187 5.548 359 2HB SER 51 HB1 SER 51 -2.492 8.946 6.785 360 HG SER 51 HG SER 51 -3.964 10.163 4.715 361 H HIS 52 HN HIS 52 -0.257 6.915 5.512 362 HA HIS 52 HA HIS 52 2.223 8.036 6.360 363 1HB HIS 52 HB2 HIS 52 2.031 7.961 8.772 364 2HB HIS 52 HB1 HIS 52 0.726 8.978 8.161 365 HD1 HIS 52 HD1 HIS 52 1.191 6.445 10.558 366 HD2 HIS 52 HD2 HIS 52 -1.674 7.022 7.581 367 HE1 HIS 52 HE1 HIS 52 -0.812 5.031 11.201 368 H PHE 53 HN PHE 53 3.695 6.361 6.840 369 HA PHE 53 HA PHE 53 2.841 3.690 6.112 370 1HB PHE 53 HB2 PHE 53 5.443 4.812 7.170 371 2HB PHE 53 HB1 PHE 53 5.218 3.099 6.811 372 HD1 PHE 53 HD2 PHE 53 4.719 6.475 5.255 373 HD2 PHE 53 HD1 PHE 53 5.622 2.321 4.642 374 HE1 PHE 53 HE2 PHE 53 5.125 6.919 2.850 375 HE2 PHE 53 HE1 PHE 53 6.029 2.765 2.236 376 HZ PHE 53 HZ PHE 53 5.781 5.064 1.340 377 H GLY 54 HN GLY 54 1.751 2.399 7.490 378 1HA GLY 54 HA2 GLY 54 2.443 1.186 9.738 379 2HA GLY 54 HA1 GLY 54 2.038 2.766 10.393 380 H LYS 55 HN LYS 55 0.482 0.992 11.387 381 HA LYS 55 HA LYS 55 -1.878 0.490 9.716 382 1HB LYS 55 HB2 LYS 55 -2.595 -0.058 12.374 383 2HB LYS 55 HB1 LYS 55 -2.100 -1.228 11.157 384 1HG LYS 55 HG2 LYS 55 0.231 -1.018 11.844 385 2HG LYS 55 HG1 LYS 55 -0.197 0.249 12.994 386 1HD LYS 55 HD2 LYS 55 -1.764 -2.227 13.293 387 2HD LYS 55 HD1 LYS 55 -0.040 -2.419 13.615 388 1HE LYS 55 HE2 LYS 55 -1.434 -0.043 14.781 389 2HE LYS 55 HE1 LYS 55 -1.706 -1.616 15.530 390 1HZ LYS 55 HZ2 LYS 55 0.885 -1.747 15.324 391 2HZ LYS 55 HZ1 LYS 55 0.761 -0.053 15.324 392 3HZ LYS 55 HZ3 LYS 55 0.155 -0.946 16.632 393 H CYS 56 HN CYS 56 -2.903 2.385 9.245 394 HA CYS 56 HA CYS 56 -3.113 4.737 10.644 395 1HB CYS 56 HB2 CYS 56 -4.569 3.495 8.550 396 2HB CYS 56 HB1 CYS 56 -5.754 4.116 9.699 No H/Q in entry = 396 Start of MODEL 49 Raw file had 401 H/Q atoms Start of MODEL 49 1 1H LEU 1 HT3 LEU 1 7.170 14.494 6.606 2 2H LEU 1 HT2 LEU 1 5.593 14.357 7.226 3 3H LEU 1 HT1 LEU 1 6.516 12.963 6.924 4 HA LEU 1 HA LEU 1 4.884 13.233 5.190 5 1HB LEU 1 HB2 LEU 1 5.956 16.003 5.305 6 2HB LEU 1 HB1 LEU 1 5.570 15.382 3.699 7 HG LEU 1 HG LEU 1 3.367 14.563 5.024 8 1HD1 LEU 1 HD12 LEU 1 4.474 15.851 7.055 9 2HD1 LEU 1 HD11 LEU 1 3.791 17.264 6.252 10 3HD1 LEU 1 HD13 LEU 1 2.735 15.952 6.776 11 1HD2 LEU 1 HD21 LEU 1 3.890 16.290 3.019 12 2HD2 LEU 1 HD23 LEU 1 2.284 16.123 3.727 13 3HD2 LEU 1 HD22 LEU 1 3.343 17.436 4.242 14 H ALA 2 HN ALA 2 7.377 11.931 5.592 15 HA ALA 2 HA ALA 2 9.318 12.452 3.579 16 1HB ALA 2 HB1 ALA 2 8.752 10.358 5.489 17 2HB ALA 2 HB3 ALA 2 9.214 9.652 3.940 18 3HB ALA 2 HB2 ALA 2 10.292 10.791 4.747 19 H ALA 3 HN ALA 3 9.686 10.563 1.823 20 HA ALA 3 HA ALA 3 7.916 10.928 -0.278 21 1HB ALA 3 HB2 ALA 3 10.088 9.750 -0.490 22 2HB ALA 3 HB1 ALA 3 9.401 8.355 0.343 23 3HB ALA 3 HB3 ALA 3 8.779 8.833 -1.236 24 H VAL 4 HN VAL 4 5.720 10.851 0.253 25 HA VAL 4 HA VAL 4 4.629 8.501 1.642 26 HB VAL 4 HB VAL 4 3.138 10.790 0.330 27 1HG1 VAL 4 HG13 VAL 4 2.425 8.671 2.365 28 2HG1 VAL 4 HG12 VAL 4 1.463 10.132 2.145 29 3HG1 VAL 4 HG11 VAL 4 1.646 8.989 0.815 30 1HG2 VAL 4 HG21 VAL 4 4.514 10.523 2.990 31 2HG2 VAL 4 HG23 VAL 4 4.459 11.910 1.901 32 3HG2 VAL 4 HG22 VAL 4 3.045 11.491 2.867 33 H SER 5 HN SER 5 5.582 7.149 -0.235 34 HA SER 5 HA SER 5 3.391 6.328 -1.940 35 1HB SER 5 HB2 SER 5 4.726 8.444 -2.995 36 2HB SER 5 HB1 SER 5 5.702 7.120 -3.622 37 HG SER 5 HG SER 5 3.078 7.839 -4.160 38 H VAL 6 HN VAL 6 3.646 4.156 -1.973 39 HA VAL 6 HA VAL 6 6.370 3.038 -1.632 40 HB VAL 6 HB VAL 6 3.644 1.744 -1.485 41 1HG1 VAL 6 HG11 VAL 6 6.333 0.643 -1.651 42 2HG1 VAL 6 HG13 VAL 6 5.532 0.160 -0.156 43 3HG1 VAL 6 HG12 VAL 6 4.781 -0.192 -1.712 44 1HG2 VAL 6 HG23 VAL 6 5.106 3.340 0.377 45 2HG2 VAL 6 HG22 VAL 6 3.588 2.483 0.643 46 3HG2 VAL 6 HG21 VAL 6 5.124 1.679 0.970 47 H ASP 7 HN ASP 7 4.892 4.058 -4.144 48 HA ASP 7 HA ASP 7 4.901 3.523 -6.436 49 1HB ASP 7 HB2 ASP 7 7.284 3.133 -6.075 50 2HB ASP 7 HB1 ASP 7 6.953 1.516 -5.457 51 H CYS 8 HN CYS 8 3.159 2.523 -7.330 52 HA CYS 8 HA CYS 8 2.812 -0.388 -6.952 53 1HB CYS 8 HB2 CYS 8 0.482 1.459 -6.414 54 2HB CYS 8 HB1 CYS 8 0.593 -0.270 -6.091 55 H SER 9 HN SER 9 3.560 1.017 -9.278 56 HA SER 9 HA SER 9 1.108 1.328 -10.901 57 1HB SER 9 HB2 SER 9 3.219 2.823 -11.045 58 2HB SER 9 HB1 SER 9 3.935 1.484 -11.939 59 HG SER 9 HG SER 9 2.493 1.761 -13.529 60 H GLU 10 HN GLU 10 2.277 -1.336 -9.816 61 HA GLU 10 HA GLU 10 2.114 -2.757 -12.443 62 1HB GLU 10 HB2 GLU 10 3.842 -4.327 -11.656 63 2HB GLU 10 HB1 GLU 10 4.456 -2.677 -11.695 64 1HG GLU 10 HG2 GLU 10 3.188 -3.434 -9.146 65 2HG GLU 10 HG1 GLU 10 4.659 -4.331 -9.526 66 H TYR 11 HN TYR 11 0.687 -2.284 -9.550 67 HA TYR 11 HA TYR 11 0.040 -5.023 -8.847 68 1HB TYR 11 HB2 TYR 11 -0.789 -2.287 -7.877 69 2HB TYR 11 HB1 TYR 11 -1.504 -3.753 -7.215 70 HD1 TYR 11 HD2 TYR 11 1.677 -1.927 -7.746 71 HD2 TYR 11 HD1 TYR 11 -0.250 -5.201 -5.739 72 HE1 TYR 11 HE2 TYR 11 3.701 -2.264 -6.357 73 HE2 TYR 11 HE1 TYR 11 1.783 -5.543 -4.353 74 HH TYR 11 HH TYR 11 4.268 -5.032 -4.582 75 HA PRO 12 HA PRO 12 -1.955 -5.449 -7.500 76 1HB PRO 12 HB2 PRO 12 -3.368 -7.778 -7.860 77 2HB PRO 12 HB1 PRO 12 -4.118 -6.239 -7.397 78 1HG PRO 12 HG2 PRO 12 -4.109 -7.602 -10.063 79 2HG PRO 12 HG1 PRO 12 -5.337 -6.543 -9.349 80 1HD PRO 12 HD2 PRO 12 -3.453 -5.744 -11.268 81 2HD PRO 12 HD1 PRO 12 -4.387 -4.675 -10.257 82 H LYS 13 HN LYS 13 -1.326 -7.853 -6.848 83 HA LYS 13 HA LYS 13 0.585 -8.948 -8.872 84 1HB LYS 13 HB2 LYS 13 1.171 -7.698 -6.372 85 2HB LYS 13 HB1 LYS 13 1.529 -9.414 -6.210 86 1HG LYS 13 HG2 LYS 13 2.826 -9.260 -8.374 87 2HG LYS 13 HG1 LYS 13 2.605 -7.511 -8.308 88 1HD LYS 13 HD2 LYS 13 3.629 -7.597 -5.976 89 2HD LYS 13 HD1 LYS 13 4.083 -9.263 -6.334 90 1HE LYS 13 HE2 LYS 13 5.499 -8.606 -8.127 91 2HE LYS 13 HE1 LYS 13 4.813 -6.983 -8.176 92 1HZ LYS 13 HZ3 LYS 13 5.788 -7.481 -5.593 93 2HZ LYS 13 HZ2 LYS 13 7.009 -7.875 -6.708 94 3HZ LYS 13 HZ1 LYS 13 6.317 -6.323 -6.715 95 HA PRO 14 HA PRO 14 -1.447 -12.738 -7.858 96 1HB PRO 14 HB2 PRO 14 0.377 -14.439 -9.006 97 2HB PRO 14 HB1 PRO 14 -0.787 -13.474 -9.931 98 1HG PRO 14 HG2 PRO 14 2.145 -13.052 -9.579 99 2HG PRO 14 HG1 PRO 14 1.095 -12.572 -10.922 100 1HD PRO 14 HD2 PRO 14 2.051 -10.866 -8.908 101 2HD PRO 14 HD1 PRO 14 0.724 -10.510 -9.997 102 H ALA 15 HN ALA 15 0.937 -11.596 -6.087 103 HA ALA 15 HA ALA 15 0.838 -13.524 -4.029 104 1HB ALA 15 HB2 ALA 15 2.384 -14.483 -6.140 105 2HB ALA 15 HB1 ALA 15 3.572 -13.864 -4.994 106 3HB ALA 15 HB3 ALA 15 2.407 -15.085 -4.483 107 H CYS 16 HN CYS 16 1.793 -12.642 -2.174 108 HA CYS 16 HA CYS 16 3.877 -10.569 -2.526 109 1HB CYS 16 HB2 CYS 16 1.415 -9.922 -0.901 110 2HB CYS 16 HB1 CYS 16 2.684 -8.830 -1.441 111 H THR 17 HN THR 17 5.404 -11.056 -1.090 112 HA THR 17 HA THR 17 4.675 -12.436 1.434 113 HB THR 17 HB THR 17 7.273 -12.364 1.708 114 HG1 THR 17 HG1 THR 17 8.242 -11.462 0.095 115 1HG2 THR 17 HG22 THR 17 5.488 -14.213 0.643 116 2HG2 THR 17 HG21 THR 17 6.762 -14.124 -0.574 117 3HG2 THR 17 HG23 THR 17 7.162 -14.535 1.093 118 H LEU 18 HN LEU 18 7.460 -10.537 1.693 119 HA LEU 18 HA LEU 18 7.865 -8.611 2.891 120 1HB LEU 18 HB2 LEU 18 5.324 -8.040 1.433 121 2HB LEU 18 HB1 LEU 18 5.969 -6.855 2.573 122 HG LEU 18 HG LEU 18 8.210 -7.216 1.312 123 1HD1 LEU 18 HD11 LEU 18 6.245 -8.700 -0.346 124 2HD1 LEU 18 HD13 LEU 18 7.378 -7.670 -1.222 125 3HD1 LEU 18 HD12 LEU 18 7.981 -8.947 -0.165 126 1HD2 LEU 18 HD23 LEU 18 6.233 -5.338 1.115 127 2HD2 LEU 18 HD22 LEU 18 7.757 -5.252 0.232 128 3HD2 LEU 18 HD21 LEU 18 6.319 -5.904 -0.553 129 H GLU 19 HN GLU 19 7.882 -9.472 4.850 130 HA GLU 19 HA GLU 19 5.926 -10.514 6.489 131 1HB GLU 19 HB2 GLU 19 7.242 -9.336 8.422 132 2HB GLU 19 HB1 GLU 19 8.076 -10.518 7.417 133 1HG GLU 19 HG2 GLU 19 9.356 -8.366 7.787 134 2HG GLU 19 HG1 GLU 19 9.100 -8.787 6.097 135 H TYR 20 HN TYR 20 5.516 -8.883 8.785 136 HA TYR 20 HA TYR 20 3.302 -7.302 7.774 137 1HB TYR 20 HB2 TYR 20 3.430 -8.631 10.003 138 2HB TYR 20 HB1 TYR 20 4.216 -7.178 10.628 139 HD1 TYR 20 HD2 TYR 20 1.485 -7.578 8.090 140 HD2 TYR 20 HD1 TYR 20 2.624 -6.054 11.945 141 HE1 TYR 20 HE2 TYR 20 -0.714 -6.450 8.289 142 HE2 TYR 20 HE1 TYR 20 0.424 -4.930 12.148 143 HH TYR 20 HH TYR 20 -2.137 -5.452 9.791 144 H ARG 21 HN ARG 21 3.359 -5.331 7.139 145 HA ARG 21 HA ARG 21 4.785 -3.189 8.508 146 1HB ARG 21 HB2 ARG 21 5.701 -4.273 5.852 147 2HB ARG 21 HB1 ARG 21 5.757 -2.529 6.118 148 1HG ARG 21 HG2 ARG 21 6.801 -3.916 8.429 149 2HG ARG 21 HG1 ARG 21 7.648 -4.442 6.974 150 1HD ARG 21 HD2 ARG 21 7.408 -1.683 6.649 151 2HD ARG 21 HD1 ARG 21 7.780 -1.880 8.362 152 HE ARG 21 HE ARG 21 9.841 -3.061 7.701 153 1HH1 ARG 21 HH21 ARG 21 7.995 -2.604 4.924 154 2HH1 ARG 21 HH22 ARG 21 9.306 -2.054 3.934 155 1HH2 ARG 21 HH11 ARG 21 11.565 -1.883 6.556 156 2HH2 ARG 21 HH12 ARG 21 11.327 -1.648 4.857 157 HA PRO 22 HA PRO 22 0.610 -2.617 6.610 158 1HB PRO 22 HB2 PRO 22 -0.316 -1.107 8.741 159 2HB PRO 22 HB1 PRO 22 -0.436 -2.881 8.613 160 1HG PRO 22 HG2 PRO 22 1.487 -1.216 10.201 161 2HG PRO 22 HG1 PRO 22 0.806 -2.809 10.577 162 1HD PRO 22 HD2 PRO 22 3.377 -2.430 9.618 163 2HD PRO 22 HD1 PRO 22 2.455 -3.935 9.407 164 H LEU 23 HN LEU 23 0.273 -1.087 5.125 165 HA LEU 23 HA LEU 23 1.261 1.680 5.698 166 1HB LEU 23 HB2 LEU 23 0.700 0.341 3.025 167 2HB LEU 23 HB1 LEU 23 1.339 1.971 3.254 168 HG LEU 23 HG LEU 23 2.886 -0.002 4.734 169 1HD1 LEU 23 HD11 LEU 23 1.940 -0.934 2.268 170 2HD1 LEU 23 HD13 LEU 23 3.576 -0.363 1.936 171 3HD1 LEU 23 HD12 LEU 23 3.303 -1.579 3.183 172 1HD2 LEU 23 HD22 LEU 23 3.258 2.309 2.917 173 2HD2 LEU 23 HD21 LEU 23 4.085 1.915 4.425 174 3HD2 LEU 23 HD23 LEU 23 4.566 1.125 2.924 175 H CYS 24 HN CYS 24 -0.453 3.060 6.124 176 HA CYS 24 HA CYS 24 -3.151 2.047 5.521 177 1HB CYS 24 HB2 CYS 24 -2.070 3.773 7.517 178 2HB CYS 24 HB1 CYS 24 -3.298 4.668 6.638 179 H GLY 25 HN GLY 25 -4.772 3.613 4.648 180 1HA GLY 25 HA2 GLY 25 -3.611 5.058 2.321 181 2HA GLY 25 HA1 GLY 25 -5.108 4.264 2.309 182 H SER 26 HN SER 26 -5.132 6.860 1.516 183 HA SER 26 HA SER 26 -5.600 8.573 3.842 184 1HB SER 26 HB2 SER 26 -4.787 9.567 1.753 185 2HB SER 26 HB1 SER 26 -6.223 9.009 0.902 186 HG SER 26 HG SER 26 -5.945 11.012 2.857 187 H ASP 27 HN ASP 27 -7.351 6.104 2.524 188 HA ASP 27 HA ASP 27 -10.005 7.361 2.873 189 1HB ASP 27 HB2 ASP 27 -10.747 4.942 2.291 190 2HB ASP 27 HB1 ASP 27 -9.990 5.902 1.019 191 H ASN 28 HN ASN 28 -7.765 6.267 4.946 192 HA ASN 28 HA ASN 28 -7.943 5.744 7.230 193 1HB ASN 28 HB2 ASN 28 -10.918 5.392 6.850 194 2HB ASN 28 HB1 ASN 28 -10.046 5.816 8.322 195 1HD2 ASN 28 HD22 ASN 28 -9.340 9.198 6.966 196 2HD2 ASN 28 HD21 ASN 28 -8.423 7.907 7.579 197 H LYS 29 HN LYS 29 -7.702 3.759 5.002 198 HA LYS 29 HA LYS 29 -8.780 1.383 6.469 199 1HB LYS 29 HB2 LYS 29 -9.447 1.996 3.948 200 2HB LYS 29 HB1 LYS 29 -7.937 1.145 3.613 201 1HG LYS 29 HG2 LYS 29 -9.339 -0.676 3.645 202 2HG LYS 29 HG1 LYS 29 -9.011 -0.580 5.376 203 1HD LYS 29 HD2 LYS 29 -11.353 -0.678 5.316 204 2HD LYS 29 HD1 LYS 29 -11.049 1.057 5.418 205 1HE LYS 29 HE2 LYS 29 -11.132 -0.113 2.685 206 2HE LYS 29 HE1 LYS 29 -12.667 -0.026 3.551 207 1HZ LYS 29 HZ2 LYS 29 -11.862 2.370 4.073 208 2HZ LYS 29 HZ1 LYS 29 -10.887 2.149 2.700 209 3HZ LYS 29 HZ3 LYS 29 -12.573 2.026 2.570 210 H THR 30 HN THR 30 -7.315 -0.374 6.796 211 HA THR 30 HA THR 30 -4.453 0.411 6.471 212 HB THR 30 HB THR 30 -5.803 -1.543 8.346 213 HG1 THR 30 HG1 THR 30 -5.881 0.676 8.884 214 1HG2 THR 30 HG23 THR 30 -3.084 -1.489 7.339 215 2HG2 THR 30 HG22 THR 30 -3.107 -1.200 9.079 216 3HG2 THR 30 HG21 THR 30 -3.846 -2.659 8.416 217 H TYR 31 HN TYR 31 -3.070 -0.850 5.304 218 HA TYR 31 HA TYR 31 -4.203 -3.368 4.158 219 1HB TYR 31 HB2 TYR 31 -2.353 -1.294 2.965 220 2HB TYR 31 HB1 TYR 31 -2.514 -2.913 2.278 221 HD1 TYR 31 HD2 TYR 31 -4.716 -3.712 1.436 222 HD2 TYR 31 HD1 TYR 31 -4.137 0.325 2.786 223 HE1 TYR 31 HE2 TYR 31 -6.838 -3.041 0.342 224 HE2 TYR 31 HE1 TYR 31 -6.259 0.994 1.694 225 HH TYR 31 HH TYR 31 -8.068 0.292 0.611 226 H GLY 32 HN GLY 32 -2.982 -5.219 4.467 227 1HA GLY 32 HA2 GLY 32 -1.297 -5.536 6.564 228 2HA GLY 32 HA1 GLY 32 -1.118 -6.540 5.141 229 H ASN 33 HN ASN 33 -0.057 -4.804 3.258 230 HA ASN 33 HA ASN 33 1.990 -3.180 4.482 231 1HB ASN 33 HB2 ASN 33 3.931 -4.466 3.908 232 2HB ASN 33 HB1 ASN 33 2.853 -5.502 4.818 233 1HD2 ASN 33 HD22 ASN 33 3.764 -7.616 2.011 234 2HD2 ASN 33 HD21 ASN 33 4.406 -7.057 3.477 235 H LYS 34 HN LYS 34 3.850 -3.696 2.222 236 HA LYS 34 HA LYS 34 2.954 -1.604 0.567 237 1HB LYS 34 HB2 LYS 34 5.104 -1.661 -0.070 238 2HB LYS 34 HB1 LYS 34 5.309 -3.050 0.981 239 1HG LYS 34 HG2 LYS 34 4.919 -4.588 -0.827 240 2HG LYS 34 HG1 LYS 34 4.401 -3.286 -1.902 241 1HD LYS 34 HD2 LYS 34 6.737 -2.276 -1.536 242 2HD LYS 34 HD1 LYS 34 7.180 -3.838 -0.847 243 1HE LYS 34 HE2 LYS 34 6.931 -4.958 -2.876 244 2HE LYS 34 HE1 LYS 34 5.823 -3.749 -3.524 245 1HZ LYS 34 HZ2 LYS 34 8.061 -2.315 -3.100 246 2HZ LYS 34 HZ1 LYS 34 8.704 -3.818 -3.568 247 3HZ LYS 34 HZ3 LYS 34 7.623 -3.005 -4.590 248 H CYS 35 HN CYS 35 2.806 -5.150 -0.071 249 HA CYS 35 HA CYS 35 1.782 -4.687 -2.735 250 1HB CYS 35 HB2 CYS 35 2.864 -6.807 -2.331 251 2HB CYS 35 HB1 CYS 35 1.765 -7.169 -0.998 252 H ASN 36 HN ASN 36 0.281 -5.351 0.406 253 HA ASN 36 HA ASN 36 -2.381 -5.551 -0.733 254 1HB ASN 36 HB2 ASN 36 -1.457 -5.105 2.116 255 2HB ASN 36 HB1 ASN 36 -3.129 -5.411 1.645 256 1HD2 ASN 36 HD22 ASN 36 -0.384 -8.463 1.347 257 2HD2 ASN 36 HD21 ASN 36 0.149 -6.861 1.474 258 H PHE 37 HN PHE 37 -0.321 -2.969 0.305 259 HA PHE 37 HA PHE 37 -2.475 -0.975 0.490 260 1HB PHE 37 HB2 PHE 37 -0.306 -0.778 1.714 261 2HB PHE 37 HB1 PHE 37 0.514 -0.498 0.297 262 HD1 PHE 37 HD1 PHE 37 -2.576 0.832 1.898 263 HD2 PHE 37 HD2 PHE 37 0.915 1.535 -0.456 264 HE1 PHE 37 HE1 PHE 37 -3.209 3.232 1.681 265 HE2 PHE 37 HE2 PHE 37 0.313 3.918 -0.682 266 HZ PHE 37 HZ PHE 37 -1.753 4.778 0.390 267 H CYS 38 HN CYS 38 -0.107 -2.122 -1.645 268 HA CYS 38 HA CYS 38 -0.358 -0.049 -3.648 269 1HB CYS 38 HB2 CYS 38 0.897 -2.780 -3.576 270 2HB CYS 38 HB1 CYS 38 0.702 -1.947 -5.114 271 H ASN 39 HN ASN 39 -1.850 -3.265 -3.251 272 HA ASN 39 HA ASN 39 -3.151 -3.364 -5.779 273 1HB ASN 39 HB2 ASN 39 -4.049 -4.425 -3.074 274 2HB ASN 39 HB1 ASN 39 -4.824 -4.834 -4.603 275 1HD2 ASN 39 HD22 ASN 39 -1.947 -7.206 -3.578 276 2HD2 ASN 39 HD21 ASN 39 -3.090 -6.449 -2.581 277 H ALA 40 HN ALA 40 -3.952 -1.719 -2.770 278 HA ALA 40 HA ALA 40 -6.569 -0.829 -3.667 279 1HB ALA 40 HB2 ALA 40 -4.744 -0.177 -1.369 280 2HB ALA 40 HB1 ALA 40 -6.125 0.865 -1.709 281 3HB ALA 40 HB3 ALA 40 -6.377 -0.839 -1.338 282 H VAL 41 HN VAL 41 -3.279 0.324 -3.866 283 HA VAL 41 HA VAL 41 -3.902 3.048 -4.623 284 HB VAL 41 HB VAL 41 -1.454 1.293 -4.958 285 1HG1 VAL 41 HG12 VAL 41 -2.083 3.977 -6.078 286 2HG1 VAL 41 HG11 VAL 41 -0.484 3.771 -5.365 287 3HG1 VAL 41 HG13 VAL 41 -0.999 2.726 -6.688 288 1HG2 VAL 41 HG21 VAL 41 -2.126 3.652 -3.174 289 2HG2 VAL 41 HG23 VAL 41 -1.909 1.978 -2.671 290 3HG2 VAL 41 HG22 VAL 41 -0.534 2.900 -3.270 291 H VAL 42 HN VAL 42 -3.435 0.020 -6.372 292 HA VAL 42 HA VAL 42 -3.555 1.373 -8.962 293 HB VAL 42 HB VAL 42 -2.008 -0.433 -8.838 294 1HG1 VAL 42 HG11 VAL 42 -4.165 -1.699 -7.271 295 2HG1 VAL 42 HG13 VAL 42 -3.250 -2.783 -8.316 296 3HG1 VAL 42 HG12 VAL 42 -2.417 -1.826 -7.091 297 1HG2 VAL 42 HG21 VAL 42 -3.991 -0.365 -10.688 298 2HG2 VAL 42 HG23 VAL 42 -2.633 -1.489 -10.744 299 3HG2 VAL 42 HG22 VAL 42 -4.178 -2.005 -10.063 300 H GLU 43 HN GLU 43 -5.760 -0.118 -6.748 301 HA GLU 43 HA GLU 43 -7.762 -0.617 -8.842 302 1HB GLU 43 HB2 GLU 43 -9.125 -1.303 -6.848 303 2HB GLU 43 HB1 GLU 43 -7.727 -2.296 -7.087 304 1HG GLU 43 HG2 GLU 43 -7.254 -1.855 -4.955 305 2HG GLU 43 HG1 GLU 43 -6.891 -0.202 -5.449 306 H SER 44 HN SER 44 -6.775 1.779 -6.576 307 HA SER 44 HA SER 44 -9.401 3.167 -6.691 308 1HB SER 44 HB2 SER 44 -8.433 4.657 -4.984 309 2HB SER 44 HB1 SER 44 -8.257 2.973 -4.501 310 HG SER 44 HG SER 44 -6.363 4.834 -4.993 311 H ASN 45 HN ASN 45 -6.885 2.958 -8.709 312 HA ASN 45 HA ASN 45 -6.276 4.346 -10.519 313 1HB ASN 45 HB2 ASN 45 -8.694 5.478 -9.631 314 2HB ASN 45 HB1 ASN 45 -7.548 6.814 -9.670 315 1HD2 ASN 45 HD22 ASN 45 -8.431 4.878 -13.187 316 2HD2 ASN 45 HD21 ASN 45 -8.661 4.070 -11.712 317 H GLY 46 HN GLY 46 -5.339 4.460 -7.491 318 1HA GLY 46 HA2 GLY 46 -3.344 5.329 -6.582 319 2HA GLY 46 HA1 GLY 46 -3.147 6.326 -8.021 320 H THR 47 HN THR 47 -6.222 6.448 -6.462 321 HA THR 47 HA THR 47 -5.583 9.201 -5.527 322 HB THR 47 HB THR 47 -7.615 8.537 -7.072 323 HG1 THR 47 HG1 THR 47 -7.517 10.589 -6.420 324 1HG2 THR 47 HG22 THR 47 -8.357 6.779 -5.359 325 2HG2 THR 47 HG21 THR 47 -8.892 8.134 -4.364 326 3HG2 THR 47 HG23 THR 47 -9.606 7.872 -5.955 327 H LEU 48 HN LEU 48 -5.330 6.273 -4.264 328 HA LEU 48 HA LEU 48 -6.818 6.594 -1.778 329 1HB LEU 48 HB2 LEU 48 -6.478 4.357 -1.693 330 2HB LEU 48 HB1 LEU 48 -5.557 4.476 -3.181 331 HG LEU 48 HG LEU 48 -3.518 5.007 -1.760 332 1HD1 LEU 48 HD11 LEU 48 -5.240 5.486 0.235 333 2HD1 LEU 48 HD13 LEU 48 -4.901 3.785 0.557 334 3HD1 LEU 48 HD12 LEU 48 -3.584 4.952 0.517 335 1HD2 LEU 48 HD21 LEU 48 -4.263 2.690 -2.658 336 2HD2 LEU 48 HD23 LEU 48 -3.028 2.744 -1.400 337 3HD2 LEU 48 HD22 LEU 48 -4.695 2.354 -0.980 338 H THR 49 HN THR 49 -3.435 6.631 -2.687 339 HA THR 49 HA THR 49 -1.561 7.615 -1.763 340 HB THR 49 HB THR 49 -1.784 9.762 -0.937 341 HG1 THR 49 HG1 THR 49 -3.293 10.343 0.444 342 1HG2 THR 49 HG21 THR 49 -2.892 9.352 -3.207 343 2HG2 THR 49 HG23 THR 49 -4.432 9.467 -2.355 344 3HG2 THR 49 HG22 THR 49 -3.334 10.847 -2.382 345 H LEU 50 HN LEU 50 -0.319 7.110 -0.045 346 HA LEU 50 HA LEU 50 -1.476 5.515 2.071 347 1HB LEU 50 HB2 LEU 50 0.634 4.796 1.475 348 2HB LEU 50 HB1 LEU 50 1.241 6.430 1.208 349 HG LEU 50 HG LEU 50 1.008 6.710 3.772 350 1HD1 LEU 50 HD13 LEU 50 0.475 3.812 3.320 351 2HD1 LEU 50 HD12 LEU 50 1.488 4.240 4.698 352 3HD1 LEU 50 HD11 LEU 50 -0.149 4.881 4.575 353 1HD2 LEU 50 HD23 LEU 50 3.030 5.525 2.073 354 2HD2 LEU 50 HD22 LEU 50 3.234 6.615 3.444 355 3HD2 LEU 50 HD21 LEU 50 3.139 4.874 3.708 356 H SER 51 HN SER 51 -2.254 6.292 3.964 357 HA SER 51 HA SER 51 -2.185 9.146 4.514 358 1HB SER 51 HB2 SER 51 -4.077 7.815 4.964 359 2HB SER 51 HB1 SER 51 -3.365 6.808 6.102 360 HG SER 51 HG SER 51 -4.281 8.358 7.310 361 H HIS 52 HN HIS 52 -0.211 6.601 5.176 362 HA HIS 52 HA HIS 52 1.878 7.901 6.381 363 1HB HIS 52 HB2 HIS 52 1.495 7.331 8.863 364 2HB HIS 52 HB1 HIS 52 0.607 8.713 8.220 365 HD1 HIS 52 HD1 HIS 52 0.173 5.126 9.246 366 HD2 HIS 52 HD2 HIS 52 -2.203 8.329 8.016 367 HE1 HIS 52 HE1 HIS 52 -2.217 4.408 9.605 368 H PHE 53 HN PHE 53 3.531 6.415 7.079 369 HA PHE 53 HA PHE 53 3.111 3.692 6.171 370 1HB PHE 53 HB2 PHE 53 5.420 5.039 7.590 371 2HB PHE 53 HB1 PHE 53 5.434 3.347 7.091 372 HD1 PHE 53 HD2 PHE 53 4.940 6.814 5.797 373 HD2 PHE 53 HD1 PHE 53 5.955 2.746 4.865 374 HE1 PHE 53 HE2 PHE 53 5.554 7.496 3.494 375 HE2 PHE 53 HE1 PHE 53 6.570 3.427 2.560 376 HZ PHE 53 HZ PHE 53 6.368 5.803 1.874 377 H GLY 54 HN GLY 54 1.922 2.337 7.388 378 1HA GLY 54 HA2 GLY 54 2.355 0.976 9.567 379 2HA GLY 54 HA1 GLY 54 2.058 2.514 10.321 380 H LYS 55 HN LYS 55 0.316 0.944 11.195 381 HA LYS 55 HA LYS 55 -2.040 0.698 9.455 382 1HB LYS 55 HB2 LYS 55 -2.925 0.204 12.045 383 2HB LYS 55 HB1 LYS 55 -2.421 -1.018 10.883 384 1HG LYS 55 HG2 LYS 55 -0.167 -1.006 11.760 385 2HG LYS 55 HG1 LYS 55 -0.527 0.379 12.793 386 1HD LYS 55 HD2 LYS 55 -0.749 -1.409 14.286 387 2HD LYS 55 HD1 LYS 55 -2.413 -1.166 13.754 388 1HE LYS 55 HE2 LYS 55 -0.726 -3.001 12.122 389 2HE LYS 55 HE1 LYS 55 -1.245 -3.582 13.704 390 1HZ LYS 55 HZ1 LYS 55 -3.525 -2.602 12.859 391 2HZ LYS 55 HZ3 LYS 55 -2.841 -2.936 11.343 392 3HZ LYS 55 HZ2 LYS 55 -3.038 -4.185 12.479 393 H CYS 56 HN CYS 56 -4.067 1.778 9.932 394 HA CYS 56 HA CYS 56 -3.800 4.567 10.511 395 1HB CYS 56 HB2 CYS 56 -6.172 2.726 10.213 396 2HB CYS 56 HB1 CYS 56 -6.374 4.431 10.618 No H/Q in entry = 396 Start of MODEL 50 Raw file had 401 H/Q atoms Start of MODEL 50 1 1H LEU 1 HT1 LEU 1 -0.552 19.233 -0.584 2 2H LEU 1 HT3 LEU 1 -1.616 19.690 -1.824 3 3H LEU 1 HT2 LEU 1 -2.227 19.253 -0.301 4 HA LEU 1 HA LEU 1 -2.607 17.403 -1.677 5 1HB LEU 1 HB2 LEU 1 -0.817 16.427 -3.052 6 2HB LEU 1 HB1 LEU 1 -1.059 18.121 -3.477 7 HG LEU 1 HG LEU 1 0.981 17.346 -1.402 8 1HD1 LEU 1 HD12 LEU 1 1.063 16.865 -4.311 9 2HD1 LEU 1 HD11 LEU 1 2.444 17.765 -3.685 10 3HD1 LEU 1 HD13 LEU 1 2.056 16.175 -3.028 11 1HD2 LEU 1 HD23 LEU 1 0.054 19.752 -2.680 12 2HD2 LEU 1 HD22 LEU 1 1.254 19.582 -1.400 13 3HD2 LEU 1 HD21 LEU 1 1.749 19.498 -3.090 14 H ALA 2 HN ALA 2 -0.671 15.259 -1.611 15 HA ALA 2 HA ALA 2 0.258 15.154 1.193 16 1HB ALA 2 HB2 ALA 2 -2.110 14.372 1.241 17 2HB ALA 2 HB1 ALA 2 -1.695 13.122 0.067 18 3HB ALA 2 HB3 ALA 2 -0.974 13.095 1.677 19 H ALA 3 HN ALA 3 1.617 13.186 1.555 20 HA ALA 3 HA ALA 3 2.773 12.207 -1.029 21 1HB ALA 3 HB3 ALA 3 4.315 13.680 0.253 22 2HB ALA 3 HB2 ALA 3 4.186 12.581 1.627 23 3HB ALA 3 HB1 ALA 3 4.925 12.030 0.124 24 H VAL 4 HN VAL 4 4.012 10.100 -0.661 25 HA VAL 4 HA VAL 4 2.960 8.423 1.498 26 HB VAL 4 HB VAL 4 1.209 8.062 -0.125 27 1HG1 VAL 4 HG11 VAL 4 3.482 7.619 -2.070 28 2HG1 VAL 4 HG13 VAL 4 1.783 7.315 -2.431 29 3HG1 VAL 4 HG12 VAL 4 2.332 8.956 -2.089 30 1HG2 VAL 4 HG22 VAL 4 3.064 6.037 0.684 31 2HG2 VAL 4 HG21 VAL 4 1.344 5.856 0.352 32 3HG2 VAL 4 HG23 VAL 4 2.517 5.652 -0.947 33 H SER 5 HN SER 5 4.602 7.220 2.175 34 HA SER 5 HA SER 5 7.102 7.193 0.762 35 1HB SER 5 HB2 SER 5 6.814 5.210 2.897 36 2HB SER 5 HB1 SER 5 7.971 6.528 2.738 37 HG SER 5 HG SER 5 6.701 7.759 3.885 38 H VAL 6 HN VAL 6 4.626 5.623 -0.417 39 HA VAL 6 HA VAL 6 6.159 3.095 -0.833 40 HB VAL 6 HB VAL 6 3.750 3.182 0.359 41 1HG1 VAL 6 HG13 VAL 6 2.979 4.140 -2.036 42 2HG1 VAL 6 HG12 VAL 6 2.831 2.413 -2.360 43 3HG1 VAL 6 HG11 VAL 6 1.932 3.141 -1.029 44 1HG2 VAL 6 HG21 VAL 6 5.292 1.229 -1.161 45 2HG2 VAL 6 HG23 VAL 6 4.420 1.027 0.359 46 3HG2 VAL 6 HG22 VAL 6 3.568 0.859 -1.176 47 H ASP 7 HN ASP 7 4.766 2.057 -2.962 48 HA ASP 7 HA ASP 7 4.671 4.120 -5.086 49 1HB ASP 7 HB2 ASP 7 7.069 3.254 -4.848 50 2HB ASP 7 HB1 ASP 7 6.455 1.691 -5.384 51 H CYS 8 HN CYS 8 4.113 2.867 -7.274 52 HA CYS 8 HA CYS 8 2.621 0.372 -6.810 53 1HB CYS 8 HB2 CYS 8 1.302 3.020 -7.301 54 2HB CYS 8 HB1 CYS 8 0.573 1.548 -7.930 55 H SER 9 HN SER 9 4.859 0.933 -8.497 56 HA SER 9 HA SER 9 3.741 1.226 -11.213 57 1HB SER 9 HB2 SER 9 5.959 2.268 -10.426 58 2HB SER 9 HB1 SER 9 6.621 0.638 -10.524 59 HG SER 9 HG SER 9 5.507 0.778 -12.743 60 H GLU 10 HN GLU 10 3.727 -1.263 -9.183 61 HA GLU 10 HA GLU 10 3.846 -3.220 -11.395 62 1HB GLU 10 HB2 GLU 10 5.467 -3.649 -8.875 63 2HB GLU 10 HB1 GLU 10 5.384 -4.720 -10.271 64 1HG GLU 10 HG2 GLU 10 7.382 -3.568 -10.657 65 2HG GLU 10 HG1 GLU 10 6.233 -2.627 -11.601 66 H TYR 11 HN TYR 11 1.505 -2.524 -10.173 67 HA TYR 11 HA TYR 11 0.886 -4.961 -8.659 68 1HB TYR 11 HB2 TYR 11 0.226 -2.149 -7.764 69 2HB TYR 11 HB1 TYR 11 -0.519 -3.595 -7.077 70 HD1 TYR 11 HD1 TYR 11 1.000 -5.393 -6.072 71 HD2 TYR 11 HD2 TYR 11 2.385 -1.457 -7.081 72 HE1 TYR 11 HE1 TYR 11 2.982 -5.719 -4.614 73 HE2 TYR 11 HE2 TYR 11 4.368 -1.782 -5.626 74 HH TYR 11 HH TYR 11 5.463 -4.618 -4.624 75 HA PRO 12 HA PRO 12 -0.887 -5.573 -7.645 76 1HB PRO 12 HB2 PRO 12 -2.327 -7.821 -8.314 77 2HB PRO 12 HB1 PRO 12 -3.068 -6.373 -7.612 78 1HG PRO 12 HG2 PRO 12 -3.115 -7.319 -10.454 79 2HG PRO 12 HG1 PRO 12 -4.329 -6.383 -9.565 80 1HD PRO 12 HD2 PRO 12 -2.473 -5.293 -11.371 81 2HD PRO 12 HD1 PRO 12 -3.401 -4.408 -10.213 82 H LYS 13 HN LYS 13 0.429 -7.456 -7.234 83 HA LYS 13 HA LYS 13 1.910 -8.447 -9.627 84 1HB LYS 13 HB2 LYS 13 2.934 -9.079 -6.913 85 2HB LYS 13 HB1 LYS 13 3.800 -8.502 -8.336 86 1HG LYS 13 HG2 LYS 13 2.306 -6.308 -7.758 87 2HG LYS 13 HG1 LYS 13 2.576 -6.957 -6.140 88 1HD LYS 13 HD2 LYS 13 4.720 -6.365 -8.202 89 2HD LYS 13 HD1 LYS 13 4.403 -5.426 -6.745 90 1HE LYS 13 HE2 LYS 13 5.337 -7.008 -5.356 91 2HE LYS 13 HE1 LYS 13 4.873 -8.350 -6.402 92 1HZ LYS 13 HZ1 LYS 13 6.584 -7.031 -7.968 93 2HZ LYS 13 HZ3 LYS 13 7.259 -6.711 -6.445 94 3HZ LYS 13 HZ2 LYS 13 7.031 -8.317 -6.951 95 HA PRO 14 HA PRO 14 0.442 -12.555 -8.980 96 1HB PRO 14 HB2 PRO 14 2.670 -14.154 -8.784 97 2HB PRO 14 HB1 PRO 14 2.091 -13.446 -10.303 98 1HG PRO 14 HG2 PRO 14 4.389 -12.597 -8.583 99 2HG PRO 14 HG1 PRO 14 4.201 -12.484 -10.341 100 1HD PRO 14 HD2 PRO 14 3.888 -10.352 -8.595 101 2HD PRO 14 HD1 PRO 14 3.195 -10.430 -10.211 102 H ALA 15 HN ALA 15 1.623 -10.989 -6.413 103 HA ALA 15 HA ALA 15 0.490 -12.642 -4.449 104 1HB ALA 15 HB1 ALA 15 3.064 -13.593 -5.330 105 2HB ALA 15 HB3 ALA 15 3.169 -13.078 -3.646 106 3HB ALA 15 HB2 ALA 15 1.983 -14.292 -4.124 107 H CYS 16 HN CYS 16 1.026 -11.895 -2.229 108 HA CYS 16 HA CYS 16 2.104 -9.109 -2.292 109 1HB CYS 16 HB2 CYS 16 0.122 -10.429 -0.406 110 2HB CYS 16 HB1 CYS 16 0.768 -8.806 -0.181 111 H THR 17 HN THR 17 3.939 -8.707 -1.118 112 HA THR 17 HA THR 17 5.626 -10.643 -0.082 113 HB THR 17 HB THR 17 6.550 -8.822 1.412 114 HG1 THR 17 HG1 THR 17 4.652 -7.731 1.863 115 1HG2 THR 17 HG22 THR 17 6.894 -9.154 -1.183 116 2HG2 THR 17 HG21 THR 17 5.999 -7.637 -1.285 117 3HG2 THR 17 HG23 THR 17 7.515 -7.709 -0.385 118 H LEU 18 HN LEU 18 5.985 -11.510 2.054 119 HA LEU 18 HA LEU 18 3.471 -11.762 3.582 120 1HB LEU 18 HB2 LEU 18 4.907 -13.431 4.924 121 2HB LEU 18 HB1 LEU 18 4.543 -13.853 3.251 122 HG LEU 18 HG LEU 18 7.000 -12.240 3.693 123 1HD1 LEU 18 HD13 LEU 18 6.530 -14.553 5.265 124 2HD1 LEU 18 HD12 LEU 18 7.650 -15.031 3.989 125 3HD1 LEU 18 HD11 LEU 18 8.053 -13.689 5.059 126 1HD2 LEU 18 HD23 LEU 18 5.827 -13.679 1.615 127 2HD2 LEU 18 HD22 LEU 18 7.481 -13.070 1.642 128 3HD2 LEU 18 HD21 LEU 18 7.141 -14.724 2.153 129 H GLU 19 HN GLU 19 6.659 -10.300 3.905 130 HA GLU 19 HA GLU 19 6.885 -9.880 6.644 131 1HB GLU 19 HB2 GLU 19 7.308 -7.777 4.493 132 2HB GLU 19 HB1 GLU 19 7.997 -7.745 6.116 133 1HG GLU 19 HG2 GLU 19 9.671 -9.127 5.516 134 2HG GLU 19 HG1 GLU 19 8.540 -10.276 4.799 135 H TYR 20 HN TYR 20 5.766 -8.629 8.169 136 HA TYR 20 HA TYR 20 3.191 -7.561 7.226 137 1HB TYR 20 HB2 TYR 20 3.330 -8.966 9.297 138 2HB TYR 20 HB1 TYR 20 4.246 -7.665 10.064 139 HD1 TYR 20 HD2 TYR 20 1.382 -7.437 7.678 140 HD2 TYR 20 HD1 TYR 20 2.766 -6.776 11.691 141 HE1 TYR 20 HE2 TYR 20 -0.727 -6.254 8.203 142 HE2 TYR 20 HE1 TYR 20 0.652 -5.589 12.220 143 HH TYR 20 HH TYR 20 -1.607 -5.420 11.433 144 H ARG 21 HN ARG 21 4.145 -5.748 6.054 145 HA ARG 21 HA ARG 21 4.987 -3.510 7.854 146 1HB ARG 21 HB2 ARG 21 5.357 -3.690 4.846 147 2HB ARG 21 HB1 ARG 21 6.093 -2.524 5.947 148 1HG ARG 21 HG2 ARG 21 6.567 -5.511 6.109 149 2HG ARG 21 HG1 ARG 21 7.636 -4.396 5.259 150 1HD ARG 21 HD2 ARG 21 7.008 -4.483 8.213 151 2HD ARG 21 HD1 ARG 21 8.583 -4.623 7.432 152 HE ARG 21 HE ARG 21 7.041 -2.100 7.749 153 1HH1 ARG 21 HH21 ARG 21 8.505 -1.850 5.253 154 2HH1 ARG 21 HH22 ARG 21 10.080 -1.325 5.747 155 1HH2 ARG 21 HH11 ARG 21 9.655 -2.283 9.051 156 2HH2 ARG 21 HH12 ARG 21 10.730 -1.568 7.897 157 HA PRO 22 HA PRO 22 0.609 -2.819 6.622 158 1HB PRO 22 HB2 PRO 22 0.101 -1.350 8.923 159 2HB PRO 22 HB1 PRO 22 -0.106 -3.117 8.775 160 1HG PRO 22 HG2 PRO 22 2.102 -1.552 10.063 161 2HG PRO 22 HG1 PRO 22 1.451 -3.141 10.502 162 1HD PRO 22 HD2 PRO 22 3.837 -2.794 9.150 163 2HD PRO 22 HD1 PRO 22 2.842 -4.263 9.037 164 H LEU 23 HN LEU 23 -0.054 -1.107 5.364 165 HA LEU 23 HA LEU 23 1.301 1.505 5.911 166 1HB LEU 23 HB2 LEU 23 0.177 0.436 3.309 167 2HB LEU 23 HB1 LEU 23 0.963 2.005 3.531 168 HG LEU 23 HG LEU 23 2.732 0.204 4.689 169 1HD1 LEU 23 HD11 LEU 23 1.239 -1.020 2.426 170 2HD1 LEU 23 HD13 LEU 23 2.989 -1.242 2.449 171 3HD1 LEU 23 HD12 LEU 23 2.012 -1.787 3.813 172 1HD2 LEU 23 HD23 LEU 23 3.100 2.235 3.224 173 2HD2 LEU 23 HD22 LEU 23 4.180 0.875 2.917 174 3HD2 LEU 23 HD21 LEU 23 2.820 1.182 1.837 175 H CYS 24 HN CYS 24 -0.023 3.092 6.563 176 HA CYS 24 HA CYS 24 -2.897 2.590 6.797 177 1HB CYS 24 HB2 CYS 24 -1.995 3.877 8.592 178 2HB CYS 24 HB1 CYS 24 -1.093 4.902 7.497 179 H GLY 25 HN GLY 25 -4.379 3.126 5.237 180 1HA GLY 25 HA2 GLY 25 -3.566 4.244 2.773 181 2HA GLY 25 HA1 GLY 25 -5.212 4.160 3.280 182 H SER 26 HN SER 26 -5.435 6.387 2.337 183 HA SER 26 HA SER 26 -4.140 8.495 3.995 184 1HB SER 26 HB2 SER 26 -5.455 10.011 2.357 185 2HB SER 26 HB1 SER 26 -4.103 9.093 1.701 186 HG SER 26 HG SER 26 -6.612 7.874 1.738 187 H ASP 27 HN ASP 27 -7.176 6.855 3.562 188 HA ASP 27 HA ASP 27 -8.610 8.864 5.209 189 1HB ASP 27 HB2 ASP 27 -10.614 7.536 4.664 190 2HB ASP 27 HB1 ASP 27 -9.735 7.972 3.196 191 H ASN 28 HN ASN 28 -6.487 6.783 6.106 192 HA ASN 28 HA ASN 28 -6.140 5.782 8.217 193 1HB ASN 28 HB2 ASN 28 -8.049 7.329 8.987 194 2HB ASN 28 HB1 ASN 28 -9.112 5.947 8.722 195 1HD2 ASN 28 HD22 ASN 28 -6.873 6.082 12.062 196 2HD2 ASN 28 HD21 ASN 28 -6.994 7.395 10.993 197 H LYS 29 HN LYS 29 -6.908 4.442 5.659 198 HA LYS 29 HA LYS 29 -8.287 2.015 6.696 199 1HB LYS 29 HB2 LYS 29 -8.758 3.244 4.396 200 2HB LYS 29 HB1 LYS 29 -7.373 2.292 3.864 201 1HG LYS 29 HG2 LYS 29 -9.240 0.905 3.422 202 2HG LYS 29 HG1 LYS 29 -8.571 0.277 4.927 203 1HD LYS 29 HD2 LYS 29 -10.208 1.779 6.156 204 2HD LYS 29 HD1 LYS 29 -10.972 2.088 4.597 205 1HE LYS 29 HE2 LYS 29 -10.598 -0.644 5.861 206 2HE LYS 29 HE1 LYS 29 -12.115 0.252 5.788 207 1HZ LYS 29 HZ2 LYS 29 -11.981 0.209 3.377 208 2HZ LYS 29 HZ1 LYS 29 -10.530 -0.669 3.452 209 3HZ LYS 29 HZ3 LYS 29 -11.971 -1.368 4.009 210 H THR 30 HN THR 30 -6.535 1.211 7.941 211 HA THR 30 HA THR 30 -3.862 0.902 7.018 212 HB THR 30 HB THR 30 -5.486 -0.558 9.107 213 HG1 THR 30 HG1 THR 30 -4.849 1.524 9.609 214 1HG2 THR 30 HG21 THR 30 -2.842 -1.257 7.955 215 2HG2 THR 30 HG23 THR 30 -2.914 -1.211 9.717 216 3HG2 THR 30 HG22 THR 30 -3.997 -2.272 8.817 217 H TYR 31 HN TYR 31 -2.891 -0.634 5.785 218 HA TYR 31 HA TYR 31 -4.596 -2.869 4.775 219 1HB TYR 31 HB2 TYR 31 -2.630 -1.056 3.442 220 2HB TYR 31 HB1 TYR 31 -2.668 -2.734 2.905 221 HD1 TYR 31 HD1 TYR 31 -4.621 0.382 3.232 222 HD2 TYR 31 HD2 TYR 31 -4.606 -3.655 1.768 223 HE1 TYR 31 HE1 TYR 31 -6.670 0.853 1.918 224 HE2 TYR 31 HE2 TYR 31 -6.657 -3.186 0.453 225 HH TYR 31 HH TYR 31 -8.186 -1.680 -0.088 226 H GLY 32 HN GLY 32 -3.697 -4.955 4.947 227 1HA GLY 32 HA2 GLY 32 -2.050 -5.638 6.993 228 2HA GLY 32 HA1 GLY 32 -2.072 -6.594 5.526 229 H ASN 33 HN ASN 33 -0.947 -4.662 3.777 230 HA ASN 33 HA ASN 33 1.445 -3.516 4.787 231 1HB ASN 33 HB2 ASN 33 2.980 -5.248 3.490 232 2HB ASN 33 HB1 ASN 33 2.502 -5.552 5.145 233 1HD2 ASN 33 HD22 ASN 33 1.585 -8.276 2.447 234 2HD2 ASN 33 HD21 ASN 33 2.853 -7.153 2.343 235 H LYS 34 HN LYS 34 3.096 -3.764 2.496 236 HA LYS 34 HA LYS 34 1.970 -1.794 0.892 237 1HB LYS 34 HB2 LYS 34 3.801 -2.584 -0.735 238 2HB LYS 34 HB1 LYS 34 4.298 -1.988 0.836 239 1HG LYS 34 HG2 LYS 34 5.282 -3.961 1.274 240 2HG LYS 34 HG1 LYS 34 3.740 -4.798 1.051 241 1HD LYS 34 HD2 LYS 34 5.143 -5.775 -0.579 242 2HD LYS 34 HD1 LYS 34 4.221 -4.578 -1.486 243 1HE LYS 34 HE2 LYS 34 7.011 -4.166 -0.367 244 2HE LYS 34 HE1 LYS 34 6.617 -4.477 -2.059 245 1HZ LYS 34 HZ1 LYS 34 5.189 -2.443 -1.951 246 2HZ LYS 34 HZ3 LYS 34 5.873 -2.110 -0.434 247 3HZ LYS 34 HZ2 LYS 34 6.857 -2.155 -1.816 248 H CYS 35 HN CYS 35 2.680 -5.035 -0.522 249 HA CYS 35 HA CYS 35 1.256 -4.808 -2.840 250 1HB CYS 35 HB2 CYS 35 2.416 -6.864 -2.282 251 2HB CYS 35 HB1 CYS 35 1.259 -7.207 -0.996 252 H ASN 36 HN ASN 36 -0.153 -4.997 0.344 253 HA ASN 36 HA ASN 36 -2.861 -5.507 -0.640 254 1HB ASN 36 HB2 ASN 36 -2.456 -4.409 2.090 255 2HB ASN 36 HB1 ASN 36 -3.445 -5.770 1.558 256 1HD2 ASN 36 HD22 ASN 36 -0.878 -8.145 2.035 257 2HD2 ASN 36 HD21 ASN 36 -2.455 -7.867 1.517 258 H PHE 37 HN PHE 37 -1.066 -2.737 0.670 259 HA PHE 37 HA PHE 37 -3.245 -0.865 0.560 260 1HB PHE 37 HB2 PHE 37 -1.207 -0.516 1.894 261 2HB PHE 37 HB1 PHE 37 -0.269 -0.310 0.563 262 HD1 PHE 37 HD1 PHE 37 -3.638 0.994 1.414 263 HD2 PHE 37 HD2 PHE 37 0.356 1.764 0.139 264 HE1 PHE 37 HE1 PHE 37 -4.224 3.393 1.061 265 HE2 PHE 37 HE2 PHE 37 -0.191 4.148 -0.221 266 HZ PHE 37 HZ PHE 37 -2.493 4.977 0.236 267 H CYS 38 HN CYS 38 -0.544 -1.532 -1.500 268 HA CYS 38 HA CYS 38 -1.181 0.506 -3.428 269 1HB CYS 38 HB2 CYS 38 1.110 -0.265 -3.276 270 2HB CYS 38 HB1 CYS 38 0.630 -1.911 -3.695 271 H ASN 39 HN ASN 39 -1.421 -3.102 -3.684 272 HA ASN 39 HA ASN 39 -2.629 -3.281 -6.172 273 1HB ASN 39 HB2 ASN 39 -3.270 -4.766 -3.607 274 2HB ASN 39 HB1 ASN 39 -4.068 -5.162 -5.130 275 1HD2 ASN 39 HD22 ASN 39 -1.206 -7.402 -5.200 276 2HD2 ASN 39 HD21 ASN 39 -2.761 -7.297 -4.530 277 H ALA 40 HN ALA 40 -4.071 -2.129 -3.171 278 HA ALA 40 HA ALA 40 -6.758 -1.874 -4.199 279 1HB ALA 40 HB3 ALA 40 -5.895 -1.766 -1.727 280 2HB ALA 40 HB2 ALA 40 -5.573 -0.070 -2.086 281 3HB ALA 40 HB1 ALA 40 -7.218 -0.697 -2.198 282 H VAL 41 HN VAL 41 -4.048 0.380 -3.778 283 HA VAL 41 HA VAL 41 -5.136 2.707 -4.896 284 HB VAL 41 HB VAL 41 -2.333 1.572 -5.077 285 1HG1 VAL 41 HG11 VAL 41 -3.405 4.302 -5.828 286 2HG1 VAL 41 HG13 VAL 41 -1.694 3.967 -5.563 287 3HG1 VAL 41 HG12 VAL 41 -2.558 3.160 -6.871 288 1HG2 VAL 41 HG22 VAL 41 -3.866 2.789 -2.986 289 2HG2 VAL 41 HG21 VAL 41 -2.187 2.252 -2.939 290 3HG2 VAL 41 HG23 VAL 41 -2.572 3.898 -3.442 291 H VAL 42 HN VAL 42 -3.180 0.283 -6.664 292 HA VAL 42 HA VAL 42 -3.704 1.365 -9.232 293 HB VAL 42 HB VAL 42 -1.801 0.012 -9.101 294 1HG1 VAL 42 HG12 VAL 42 -3.486 -1.673 -7.358 295 2HG1 VAL 42 HG11 VAL 42 -2.277 -2.516 -8.328 296 3HG1 VAL 42 HG13 VAL 42 -1.782 -1.239 -7.216 297 1HG2 VAL 42 HG22 VAL 42 -3.701 -0.643 -10.905 298 2HG2 VAL 42 HG21 VAL 42 -2.105 -1.391 -10.864 299 3HG2 VAL 42 HG23 VAL 42 -3.478 -2.201 -10.108 300 H GLU 43 HN GLU 43 -5.646 -0.721 -7.206 301 HA GLU 43 HA GLU 43 -7.283 -1.570 -9.528 302 1HB GLU 43 HB2 GLU 43 -6.692 -2.909 -7.244 303 2HB GLU 43 HB1 GLU 43 -8.212 -2.174 -6.777 304 1HG GLU 43 HG2 GLU 43 -7.991 -3.531 -9.442 305 2HG GLU 43 HG1 GLU 43 -8.236 -4.498 -7.986 306 H SER 44 HN SER 44 -7.042 1.131 -7.657 307 HA SER 44 HA SER 44 -9.982 1.665 -7.863 308 1HB SER 44 HB2 SER 44 -9.476 3.376 -6.001 309 2HB SER 44 HB1 SER 44 -9.467 1.676 -5.547 310 HG SER 44 HG SER 44 -7.589 2.425 -4.763 311 H ASN 45 HN ASN 45 -7.975 2.132 -9.950 312 HA ASN 45 HA ASN 45 -7.322 3.796 -11.440 313 1HB ASN 45 HB2 ASN 45 -8.821 5.529 -11.869 314 2HB ASN 45 HB1 ASN 45 -9.871 4.314 -11.170 315 1HD2 ASN 45 HD22 ASN 45 -10.887 6.498 -8.611 316 2HD2 ASN 45 HD21 ASN 45 -11.222 5.138 -9.570 317 H GLY 46 HN GLY 46 -6.356 3.682 -8.545 318 1HA GLY 46 HA2 GLY 46 -4.711 4.776 -7.309 319 2HA GLY 46 HA1 GLY 46 -4.386 5.742 -8.741 320 H THR 47 HN THR 47 -7.549 5.671 -7.241 321 HA THR 47 HA THR 47 -7.347 8.568 -6.737 322 HB THR 47 HB THR 47 -9.423 7.600 -7.727 323 HG1 THR 47 HG1 THR 47 -10.334 9.192 -6.747 324 1HG2 THR 47 HG23 THR 47 -9.038 5.586 -5.893 325 2HG2 THR 47 HG22 THR 47 -10.359 6.503 -5.168 326 3HG2 THR 47 HG21 THR 47 -10.526 5.854 -6.800 327 H LEU 48 HN LEU 48 -7.015 5.595 -5.050 328 HA LEU 48 HA LEU 48 -7.600 6.677 -2.406 329 1HB LEU 48 HB2 LEU 48 -8.004 4.356 -2.591 330 2HB LEU 48 HB1 LEU 48 -6.514 4.077 -3.489 331 HG LEU 48 HG LEU 48 -5.227 4.711 -1.429 332 1HD1 LEU 48 HD12 LEU 48 -8.029 4.971 -0.413 333 2HD1 LEU 48 HD11 LEU 48 -6.758 4.449 0.693 334 3HD1 LEU 48 HD13 LEU 48 -6.633 6.009 -0.120 335 1HD2 LEU 48 HD21 LEU 48 -6.144 2.314 -2.117 336 2HD2 LEU 48 HD23 LEU 48 -5.326 2.556 -0.573 337 3HD2 LEU 48 HD22 LEU 48 -7.088 2.502 -0.639 338 H THR 49 HN THR 49 -6.132 7.766 -1.171 339 HA THR 49 HA THR 49 -3.274 7.705 -2.055 340 HB THR 49 HB THR 49 -3.173 9.909 -0.720 341 HG1 THR 49 HG1 THR 49 -5.351 10.892 -0.740 342 1HG2 THR 49 HG23 THR 49 -3.312 9.608 -3.267 343 2HG2 THR 49 HG22 THR 49 -5.024 9.996 -3.103 344 3HG2 THR 49 HG21 THR 49 -3.803 11.175 -2.626 345 H LEU 50 HN LEU 50 -1.761 8.175 -0.095 346 HA LEU 50 HA LEU 50 -2.633 6.427 2.131 347 1HB LEU 50 HB2 LEU 50 -0.745 5.626 0.829 348 2HB LEU 50 HB1 LEU 50 0.053 7.178 0.946 349 HG LEU 50 HG LEU 50 -0.299 6.503 3.584 350 1HD1 LEU 50 HD12 LEU 50 -0.985 4.227 2.399 351 2HD1 LEU 50 HD11 LEU 50 0.767 4.021 2.352 352 3HD1 LEU 50 HD13 LEU 50 -0.054 4.240 3.897 353 1HD2 LEU 50 HD23 LEU 50 1.737 7.212 1.974 354 2HD2 LEU 50 HD22 LEU 50 2.002 6.607 3.606 355 3HD2 LEU 50 HD21 LEU 50 2.155 5.520 2.226 356 H SER 51 HN SER 51 -1.870 7.057 4.299 357 HA SER 51 HA SER 51 -1.584 10.004 4.550 358 1HB SER 51 HB2 SER 51 -3.283 8.119 5.985 359 2HB SER 51 HB1 SER 51 -2.153 8.847 7.050 360 HG SER 51 HG SER 51 -4.140 10.039 6.712 361 H HIS 52 HN HIS 52 -0.363 6.823 5.404 362 HA HIS 52 HA HIS 52 2.333 7.653 5.661 363 1HB HIS 52 HB2 HIS 52 2.665 7.770 8.061 364 2HB HIS 52 HB1 HIS 52 1.322 8.855 7.693 365 HD1 HIS 52 HD1 HIS 52 2.182 6.173 9.922 366 HD2 HIS 52 HD2 HIS 52 -1.316 7.245 7.913 367 HE1 HIS 52 HE1 HIS 52 0.284 4.926 11.057 368 H PHE 53 HN PHE 53 3.668 5.812 5.908 369 HA PHE 53 HA PHE 53 2.623 3.222 5.534 370 1HB PHE 53 HB2 PHE 53 5.219 4.278 6.601 371 2HB PHE 53 HB1 PHE 53 4.888 2.549 6.727 372 HD1 PHE 53 HD2 PHE 53 3.828 4.962 4.103 373 HD2 PHE 53 HD1 PHE 53 6.259 1.561 5.078 374 HE1 PHE 53 HE2 PHE 53 4.390 4.684 1.718 375 HE2 PHE 53 HE1 PHE 53 6.825 1.277 2.680 376 HZ PHE 53 HZ PHE 53 5.889 2.837 0.999 377 H GLY 54 HN GLY 54 3.476 1.489 7.434 378 1HA GLY 54 HA2 GLY 54 3.053 0.578 9.514 379 2HA GLY 54 HA1 GLY 54 2.832 2.200 10.119 380 H LYS 55 HN LYS 55 1.213 0.616 11.170 381 HA LYS 55 HA LYS 55 -1.323 0.449 9.661 382 1HB LYS 55 HB2 LYS 55 -1.943 -0.348 12.222 383 2HB LYS 55 HB1 LYS 55 -1.451 -1.443 10.933 384 1HG LYS 55 HG2 LYS 55 0.820 -1.442 11.688 385 2HG LYS 55 HG1 LYS 55 0.539 -0.064 12.752 386 1HD LYS 55 HD2 LYS 55 -1.336 -1.893 13.628 387 2HD LYS 55 HD1 LYS 55 0.049 -2.914 13.232 388 1HE LYS 55 HE2 LYS 55 0.736 -2.322 15.332 389 2HE LYS 55 HE1 LYS 55 1.315 -0.878 14.501 390 1HZ LYS 55 HZ1 LYS 55 -1.447 -1.012 15.523 391 2HZ LYS 55 HZ3 LYS 55 -0.168 -0.603 16.559 392 3HZ LYS 55 HZ2 LYS 55 -0.493 0.354 15.194 393 H CYS 56 HN CYS 56 -2.530 2.266 9.613 394 HA CYS 56 HA CYS 56 -2.247 4.573 11.127 395 1HB CYS 56 HB2 CYS 56 -4.228 3.488 9.374 396 2HB CYS 56 HB1 CYS 56 -5.053 4.173 10.775 No H/Q in entry = 396
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