NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | position | program | type |
1301 | 1agg | cing | recoord | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 348 H/Q atoms Start of MODEL 1 1 1H GLU 1 2H GLU 1 18.401 11.521 6.279 2 2H GLU 1 3H GLU 1 17.884 11.074 4.775 3 3H GLU 1 1H GLU 1 18.391 12.623 5.049 4 HA GLU 1 HA GLU 1 16.546 13.051 6.560 5 1HB GLU 1 1HB GLU 1 16.334 13.550 4.082 6 2HB GLU 1 2HB GLU 1 15.752 11.926 3.776 7 1HG GLU 1 1HG GLU 1 13.882 13.467 3.725 8 2HG GLU 1 2HG GLU 1 13.662 12.382 5.080 9 HE2 GLU 1 HE2 GLU 1 13.703 14.844 7.490 10 H ASP 2 H ASP 2 15.471 12.106 8.087 11 HA ASP 2 HA ASP 2 14.223 9.310 7.732 12 1HB ASP 2 1HB ASP 2 15.467 10.470 10.317 13 2HB ASP 2 2HB ASP 2 14.429 9.060 10.270 14 HD1 ASP 2 HD2 ASP 2 15.040 7.318 9.163 15 H ASN 3 H ASN 3 12.090 9.561 7.657 16 HA ASN 3 HA ASN 3 10.489 10.659 9.652 17 1HB ASN 3 1HB ASN 3 9.238 12.400 8.601 18 2HB ASN 3 2HB ASN 3 10.823 12.953 9.092 19 1HD2 ASN 3 1HD2 ASN 3 10.251 14.709 5.898 20 2HD2 ASN 3 2HD2 ASN 3 9.620 14.676 7.621 21 H CYS 4 H CYS 4 10.013 8.794 9.170 22 HA CYS 4 HA CYS 4 7.764 8.179 7.107 23 1HB CYS 4 1HB CYS 4 8.422 6.027 6.939 24 2HB CYS 4 2HB CYS 4 9.578 6.930 6.114 25 H ILE 5 H ILE 5 6.578 6.126 7.681 26 HA ILE 5 HA ILE 5 5.979 6.136 10.763 27 HB ILE 5 HB ILE 5 3.838 5.410 8.653 28 1HG1 ILE 5 1HG1 ILE 5 4.121 7.890 10.336 29 2HG1 ILE 5 2HG1 ILE 5 4.482 7.810 8.619 30 1HG2 ILE 5 2HG2 ILE 5 3.614 4.158 10.855 31 2HG2 ILE 5 3HG2 ILE 5 3.544 5.718 11.714 32 3HG2 ILE 5 1HG2 ILE 5 2.297 5.244 10.544 33 1HD1 ILE 5 3HD1 ILE 5 1.764 7.252 9.814 34 2HD1 ILE 5 1HD1 ILE 5 2.215 8.746 9.000 35 3HD1 ILE 5 2HD1 ILE 5 2.156 7.210 8.078 36 H ALA 6 H ALA 6 7.245 4.415 11.367 37 HA ALA 6 HA ALA 6 7.772 2.169 9.413 38 1HB ALA 6 2HB ALA 6 9.611 3.113 10.946 39 2HB ALA 6 3HB ALA 6 8.726 2.540 12.387 40 3HB ALA 6 1HB ALA 6 9.410 1.376 11.228 41 H GLU 7 H GLU 7 5.266 2.593 11.046 42 HA GLU 7 HA GLU 7 4.662 -0.161 12.252 43 1HB GLU 7 1HB GLU 7 3.288 2.556 12.528 44 2HB GLU 7 2HB GLU 7 2.775 1.081 13.340 45 1HG GLU 7 1HG GLU 7 4.949 0.931 14.582 46 2HG GLU 7 2HG GLU 7 5.499 2.420 13.818 47 HE1 GLU 7 HE2 GLU 7 2.683 2.464 16.735 48 H ASP 8 H ASP 8 2.819 -1.176 12.183 49 HA ASP 8 HA ASP 8 1.108 -0.854 9.683 50 1HB ASP 8 1HB ASP 8 0.774 -3.222 9.745 51 2HB ASP 8 2HB ASP 8 2.502 -3.003 10.028 52 HD2 ASP 8 HD2 ASP 8 0.619 -5.072 10.578 53 H TYR 9 H TYR 9 1.006 -0.256 12.092 54 HA TYR 9 HA TYR 9 -1.912 0.444 12.534 55 1HB TYR 9 1HB TYR 9 -0.702 -0.854 15.074 56 2HB TYR 9 2HB TYR 9 -2.350 -0.324 14.817 57 HD1 TYR 9 HD1 TYR 9 -3.630 -1.589 12.763 58 HD2 TYR 9 HD2 TYR 9 -0.083 -3.171 14.590 59 HE1 TYR 9 HE1 TYR 9 -4.233 -3.841 11.994 60 HE2 TYR 9 HE2 TYR 9 -0.701 -5.411 13.837 61 HH TYR 9 HH TYR 9 -3.641 -5.974 11.909 62 H GLY 10 H GLY 10 0.673 1.809 12.169 63 1HA GLY 10 1HA GLY 10 1.304 3.714 14.369 64 2HA GLY 10 2HA GLY 10 1.602 3.994 12.707 65 H LYS 11 H LYS 11 1.017 6.023 13.821 66 HA LYS 11 HA LYS 11 -1.921 6.748 13.142 67 1HB LYS 11 1HB LYS 11 -0.019 8.809 14.274 68 2HB LYS 11 2HB LYS 11 -1.732 8.905 14.112 69 1HG LYS 11 1HG LYS 11 -0.295 7.112 16.157 70 2HG LYS 11 2HG LYS 11 -1.065 8.654 16.491 71 1HD LYS 11 1HD LYS 11 -3.304 7.744 15.847 72 2HD LYS 11 2HD LYS 11 -2.608 6.189 15.421 73 1HE LYS 11 1HE LYS 11 -2.514 7.407 18.269 74 2HE LYS 11 2HE LYS 11 -3.749 6.286 17.700 75 1HZ LYS 11 1HZ LYS 11 -2.061 4.623 17.324 76 2HZ LYS 11 2HZ LYS 11 -2.050 5.122 18.881 77 H CYS 12 H CYS 12 -2.129 7.695 11.380 78 HA CYS 12 HA CYS 12 0.088 8.945 9.657 79 1HB CYS 12 1HB CYS 12 -0.288 7.484 7.716 80 2HB CYS 12 2HB CYS 12 0.001 6.408 9.059 81 H THR 13 H THR 13 -0.888 9.442 7.464 82 HA THR 13 HA THR 13 -3.742 10.603 7.662 83 HB THR 13 HB THR 13 -1.397 12.120 6.507 84 HG1 THR 13 HG1 THR 13 -1.373 13.327 8.505 85 1HG2 THR 13 3HG2 THR 13 -4.048 13.272 7.496 86 2HG2 THR 13 1HG2 THR 13 -2.617 14.231 7.015 87 3HG2 THR 13 2HG2 THR 13 -3.413 13.238 5.812 88 H TRP 14 H TRP 14 -4.306 11.415 5.783 89 HA TRP 14 HA TRP 14 -3.725 9.827 3.170 90 1HB TRP 14 1HB TRP 14 -6.360 11.235 3.951 91 2HB TRP 14 2HB TRP 14 -5.998 10.687 2.332 92 HD1 TRP 14 HD1 TRP 14 -4.728 7.678 3.222 93 HE1 TRP 14 HE1 TRP 14 -6.423 5.742 3.760 94 HE3 TRP 14 HE3 TRP 14 -8.724 10.689 4.270 95 HZ2 TRP 14 HZ2 TRP 14 -9.178 5.711 4.513 96 HZ3 TRP 14 HZ3 TRP 14 -10.874 9.637 4.883 97 HH2 TRP 14 HH2 TRP 14 -11.098 7.188 5.001 98 H GLY 15 H GLY 15 -1.963 11.170 2.750 99 1HA GLY 15 1HA GLY 15 -1.533 13.219 1.110 100 2HA GLY 15 2HA GLY 15 -2.453 14.175 2.255 101 H GLY 16 H GLY 16 -1.426 12.843 4.599 102 1HA GLY 16 1HA GLY 16 1.155 14.247 5.244 103 2HA GLY 16 2HA GLY 16 0.278 13.234 6.246 104 H THR 17 H THR 17 2.188 12.403 6.778 105 HA THR 17 HA THR 17 3.920 10.730 5.060 106 HB THR 17 HB THR 17 3.707 9.847 8.013 107 HG1 THR 17 HG1 THR 17 3.664 12.169 7.980 108 1HG2 THR 17 2HG2 THR 17 5.440 8.777 6.528 109 2HG2 THR 17 3HG2 THR 17 6.169 10.349 6.188 110 3HG2 THR 17 1HG2 THR 17 6.169 9.686 7.838 111 H LYS 18 H LYS 18 3.930 8.693 4.665 112 HA LYS 18 HA LYS 18 1.621 6.732 5.316 113 1HB LYS 18 1HB LYS 18 3.420 6.201 2.971 114 2HB LYS 18 2HB LYS 18 1.847 5.618 3.307 115 1HG LYS 18 1HG LYS 18 2.427 8.454 2.284 116 2HG LYS 18 2HG LYS 18 1.890 7.107 1.309 117 1HD LYS 18 1HD LYS 18 0.243 8.344 3.614 118 2HD LYS 18 2HD LYS 18 0.097 8.787 1.919 119 1HE LYS 18 1HE LYS 18 -0.568 6.394 1.336 120 2HE LYS 18 2HE LYS 18 -0.480 5.962 3.049 121 1HZ LYS 18 1HZ LYS 18 -2.250 8.052 1.909 122 2HZ LYS 18 2HZ LYS 18 -2.170 7.652 3.492 123 H CYS 19 H CYS 19 2.629 4.564 4.939 124 HA CYS 19 HA CYS 19 4.626 4.462 7.217 125 1HB CYS 19 1HB CYS 19 2.769 2.341 6.127 126 2HB CYS 19 2HB CYS 19 4.211 1.805 7.005 127 H CYS 20 H CYS 20 6.368 3.619 7.228 128 HA CYS 20 HA CYS 20 8.179 4.665 5.743 129 1HB CYS 20 1HB CYS 20 8.390 3.590 8.043 130 2HB CYS 20 2HB CYS 20 8.922 2.082 7.301 131 H ARG 21 H ARG 21 7.501 1.214 5.434 132 HA ARG 21 HA ARG 21 9.522 0.778 3.164 133 1HB ARG 21 1HB ARG 21 9.508 -0.737 5.289 134 2HB ARG 21 2HB ARG 21 7.899 -1.283 4.856 135 1HG ARG 21 1HG ARG 21 9.598 -2.954 4.349 136 2HG ARG 21 2HG ARG 21 8.785 -2.479 2.876 137 1HD ARG 21 1HD ARG 21 10.770 -0.963 2.296 138 2HD ARG 21 2HD ARG 21 11.584 -1.481 3.771 139 1HH1 ARG 21 2HH2 ARG 21 12.535 -3.244 4.447 140 2HH1 ARG 21 1HH2 ARG 21 13.413 -4.773 3.938 141 1HH2 ARG 21 1HH1 ARG 21 12.009 -4.779 0.785 142 2HH2 ARG 21 2HH1 ARG 21 13.132 -5.587 1.991 143 H GLY 22 H GLY 22 7.281 2.131 2.831 144 1HA GLY 22 1HA GLY 22 5.673 2.631 0.965 145 2HA GLY 22 2HA GLY 22 6.228 1.182 0.167 146 H ARG 23 H ARG 23 4.804 1.681 3.235 147 HA ARG 23 HA ARG 23 2.833 -0.595 2.822 148 1HB ARG 23 1HB ARG 23 4.021 0.794 5.238 149 2HB ARG 23 2HB ARG 23 2.671 -0.294 5.469 150 1HG ARG 23 1HG ARG 23 5.418 -1.002 4.246 151 2HG ARG 23 2HG ARG 23 5.015 -1.130 5.953 152 1HD ARG 23 1HD ARG 23 3.224 -2.802 5.488 153 2HD ARG 23 2HD ARG 23 3.525 -2.694 3.747 154 1HH1 ARG 23 2HH2 ARG 23 3.053 -4.944 5.452 155 2HH1 ARG 23 1HH2 ARG 23 3.989 -6.502 5.702 156 1HH2 ARG 23 1HH1 ARG 23 7.021 -5.056 4.914 157 2HH2 ARG 23 2HH1 ARG 23 6.095 -6.559 5.416 158 HA PRO 24 HA PRO 24 -0.398 2.514 2.322 159 1HB PRO 24 1HB PRO 24 -2.662 0.895 2.283 160 2HB PRO 24 2HB PRO 24 -1.406 0.821 1.042 161 1HG PRO 24 1HG PRO 24 -1.691 -1.007 3.492 162 2HG PRO 24 2HG PRO 24 -1.515 -1.494 1.793 163 1HD PRO 24 1HD PRO 24 0.662 -1.370 3.469 164 2HD PRO 24 2HD PRO 24 0.814 -0.885 1.754 165 H CYS 25 H CYS 25 -2.538 3.220 3.156 166 HA CYS 25 HA CYS 25 -2.884 2.862 6.167 167 1HB CYS 25 1HB CYS 25 -1.990 5.392 4.854 168 2HB CYS 25 2HB CYS 25 -3.486 5.597 5.822 169 H ARG 26 H ARG 26 -4.865 3.105 6.870 170 HA ARG 26 HA ARG 26 -7.191 3.822 5.144 171 1HB ARG 26 1HB ARG 26 -6.955 1.263 4.905 172 2HB ARG 26 2HB ARG 26 -7.160 1.108 6.635 173 1HG ARG 26 1HG ARG 26 -9.251 0.576 5.550 174 2HG ARG 26 2HG ARG 26 -9.472 2.042 6.478 175 1HD ARG 26 1HD ARG 26 -10.661 2.235 4.363 176 2HD ARG 26 2HD ARG 26 -9.399 3.438 4.409 177 1HH1 ARG 26 1HH2 ARG 26 -7.454 4.109 1.444 178 2HH1 ARG 26 2HH2 ARG 26 -8.274 4.207 3.083 179 1HH2 ARG 26 1HH1 ARG 26 -8.322 0.818 0.951 180 2HH2 ARG 26 2HH1 ARG 26 -7.481 2.323 0.323 181 H CYS 27 H CYS 27 -8.570 5.007 6.467 182 HA CYS 27 HA CYS 27 -7.318 5.797 8.842 183 1HB CYS 27 1HB CYS 27 -10.005 6.580 7.642 184 2HB CYS 27 2HB CYS 27 -9.754 7.173 9.233 185 H SER 28 H SER 28 -8.497 6.299 10.830 186 HA SER 28 HA SER 28 -9.384 4.141 12.626 187 1HB SER 28 1HB SER 28 -9.447 7.264 12.649 188 2HB SER 28 2HB SER 28 -9.939 6.352 14.043 189 HG SER 28 HG SER 28 -7.431 6.144 12.782 190 H MET 29 H MET 29 -11.360 4.767 13.990 191 HA MET 29 HA MET 29 -13.670 3.603 12.528 192 1HB MET 29 1HB MET 29 -13.241 4.665 15.422 193 2HB MET 29 2HB MET 29 -14.803 4.133 14.876 194 1HG MET 29 1HG MET 29 -13.812 2.272 16.027 195 2HG MET 29 2HG MET 29 -13.857 1.835 14.311 196 1HE MET 29 2HE MET 29 -12.038 -0.084 14.628 197 2HE MET 29 1HE MET 29 -10.484 0.152 15.481 198 3HE MET 29 3HE MET 29 -12.023 0.258 16.387 199 H ILE 30 H ILE 30 -12.911 6.855 13.528 200 HA ILE 30 HA ILE 30 -15.704 7.951 13.035 201 HB ILE 30 HB ILE 30 -14.130 8.894 14.859 202 1HG1 ILE 30 1HG1 ILE 30 -14.454 11.363 14.294 203 2HG1 ILE 30 2HG1 ILE 30 -14.947 10.941 12.666 204 1HG2 ILE 30 3HG2 ILE 30 -11.927 8.795 13.513 205 2HG2 ILE 30 1HG2 ILE 30 -12.496 10.170 12.537 206 3HG2 ILE 30 2HG2 ILE 30 -12.222 10.361 14.278 207 1HD1 ILE 30 2HD1 ILE 30 -16.419 10.086 15.260 208 2HD1 ILE 30 3HD1 ILE 30 -16.886 11.431 14.192 209 3HD1 ILE 30 1HD1 ILE 30 -16.989 9.761 13.599 210 H GLY 31 H GLY 31 -12.611 8.078 11.275 211 1HA GLY 31 1HA GLY 31 -13.152 7.769 8.619 212 2HA GLY 31 2HA GLY 31 -14.064 9.254 8.816 213 H THR 32 H THR 32 -12.274 10.531 10.588 214 HA THR 32 HA THR 32 -9.887 11.233 8.765 215 HB THR 32 HB THR 32 -9.739 13.393 10.070 216 HG1 THR 32 HG1 THR 32 -11.596 13.981 11.270 217 1HG2 THR 32 3HG2 THR 32 -10.988 13.373 7.860 218 2HG2 THR 32 1HG2 THR 32 -12.512 13.024 8.718 219 3HG2 THR 32 2HG2 THR 32 -11.667 14.564 8.991 220 H ASN 33 H ASN 33 -7.888 11.731 9.966 221 HA ASN 33 HA ASN 33 -6.148 11.407 11.537 222 1HB ASN 33 1HB ASN 33 -8.436 10.587 13.509 223 2HB ASN 33 2HB ASN 33 -6.791 10.378 13.906 224 1HD2 ASN 33 1HD2 ASN 33 -8.364 14.142 14.144 225 2HD2 ASN 33 2HD2 ASN 33 -9.323 12.702 13.532 226 H CYS 34 H CYS 34 -6.024 9.895 9.686 227 HA CYS 34 HA CYS 34 -6.913 7.259 9.849 228 1HB CYS 34 1HB CYS 34 -4.550 8.336 8.271 229 2HB CYS 34 2HB CYS 34 -4.944 6.635 8.087 230 H GLU 35 H GLU 35 -5.620 5.213 9.707 231 HA GLU 35 HA GLU 35 -3.078 5.201 11.431 232 1HB GLU 35 1HB GLU 35 -4.771 2.665 11.493 233 2HB GLU 35 2HB GLU 35 -3.472 3.100 12.490 234 1HG GLU 35 1HG GLU 35 -4.685 4.799 13.756 235 2HG GLU 35 2HG GLU 35 -6.139 4.535 12.781 236 HE1 GLU 35 HE2 GLU 35 -4.967 1.855 15.592 237 H CYS 36 H CYS 36 -2.031 3.073 11.100 238 HA CYS 36 HA CYS 36 -1.472 2.730 8.075 239 1HB CYS 36 1HB CYS 36 0.376 2.420 10.532 240 2HB CYS 36 2HB CYS 36 0.712 1.403 9.232 241 H THR 37 H THR 37 -1.060 0.705 7.261 242 HA THR 37 HA THR 37 -2.466 -1.681 8.530 243 HB THR 37 HB THR 37 -3.636 -2.138 6.308 244 HG1 THR 37 HG1 THR 37 -3.957 -0.304 4.983 245 1HG2 THR 37 1HG2 THR 37 -4.910 -1.115 8.268 246 2HG2 THR 37 2HG2 THR 37 -4.530 0.517 7.654 247 3HG2 THR 37 3HG2 THR 37 -5.545 -0.582 6.697 248 HA PRO 38 HA PRO 38 1.308 -3.529 6.706 249 1HB PRO 38 1HB PRO 38 0.648 -6.255 6.833 250 2HB PRO 38 2HB PRO 38 1.064 -5.267 8.235 251 1HG PRO 38 1HG PRO 38 -1.732 -5.995 7.232 252 2HG PRO 38 2HG PRO 38 -1.101 -6.096 8.895 253 1HD PRO 38 1HD PRO 38 -2.609 -3.934 8.073 254 2HD PRO 38 2HD PRO 38 -1.274 -3.720 9.212 255 H ARG 39 H ARG 39 -1.613 -5.018 5.281 256 HA ARG 39 HA ARG 39 -0.751 -4.165 2.529 257 1HB ARG 39 1HB ARG 39 -0.730 -6.426 1.500 258 2HB ARG 39 2HB ARG 39 0.561 -6.187 2.640 259 1HG ARG 39 1HG ARG 39 -0.827 -7.589 4.367 260 2HG ARG 39 2HG ARG 39 -1.934 -7.931 3.048 261 1HD ARG 39 1HD ARG 39 -0.439 -9.807 3.159 262 2HD ARG 39 2HD ARG 39 0.001 -8.916 1.699 263 1HH1 ARG 39 2HH2 ARG 39 1.459 -10.454 1.432 264 2HH1 ARG 39 1HH2 ARG 39 3.259 -10.775 1.590 265 1HH2 ARG 39 1HH1 ARG 39 3.649 -8.564 4.203 266 2HH2 ARG 39 2HH1 ARG 39 4.413 -9.775 3.055 267 H LEU 40 H LEU 40 -2.466 -3.651 1.458 268 HA LEU 40 HA LEU 40 -5.255 -4.704 2.241 269 1HB LEU 40 1HB LEU 40 -4.484 -2.054 0.878 270 2HB LEU 40 2HB LEU 40 -6.126 -2.594 1.155 271 HG LEU 40 HG LEU 40 -4.090 -1.980 3.382 272 1HD1 LEU 40 3HD1 LEU 40 -4.802 0.056 2.048 273 2HD1 LEU 40 1HD1 LEU 40 -6.497 -0.281 2.467 274 3HD1 LEU 40 2HD1 LEU 40 -5.317 0.118 3.742 275 1HD2 LEU 40 2HD2 LEU 40 -7.115 -2.597 3.610 276 2HD2 LEU 40 3HD2 LEU 40 -5.784 -3.617 4.210 277 3HD2 LEU 40 1HD2 LEU 40 -6.077 -2.033 4.940 278 H ILE 41 H ILE 41 -6.082 -6.040 0.820 279 HA ILE 41 HA ILE 41 -4.894 -6.522 -1.879 280 HB ILE 41 HB ILE 41 -5.803 -8.360 -0.341 281 1HG1 ILE 41 1HG1 ILE 41 -7.249 -8.258 -3.087 282 2HG1 ILE 41 2HG1 ILE 41 -5.525 -8.537 -2.916 283 1HG2 ILE 41 1HG2 ILE 41 -7.957 -7.157 0.437 284 2HG2 ILE 41 2HG2 ILE 41 -8.649 -7.387 -1.186 285 3HG2 ILE 41 3HG2 ILE 41 -8.259 -8.788 -0.168 286 1HD1 ILE 41 1HD1 ILE 41 -5.949 -10.627 -1.562 287 2HD1 ILE 41 2HD1 ILE 41 -7.704 -10.405 -1.796 288 3HD1 ILE 41 3HD1 ILE 41 -6.649 -10.692 -3.197 289 H MET 42 H MET 42 -5.527 -5.823 -3.748 290 HA MET 42 HA MET 42 -6.439 -4.480 -5.465 291 1HB MET 42 1HB MET 42 -8.627 -5.742 -4.880 292 2HB MET 42 2HB MET 42 -9.086 -4.422 -3.821 293 1HG MET 42 1HG MET 42 -10.200 -4.224 -6.023 294 2HG MET 42 2HG MET 42 -9.142 -2.842 -5.750 295 1HE MET 42 2HE MET 42 -10.010 -5.869 -8.021 296 2HE MET 42 1HE MET 42 -8.485 -6.230 -8.883 297 3HE MET 42 3HE MET 42 -8.654 -6.657 -7.155 298 H GLU 43 H GLU 43 -5.169 -2.821 -5.221 299 HA GLU 43 HA GLU 43 -4.317 -0.656 -4.839 300 1HB GLU 43 1HB GLU 43 -6.936 0.014 -3.287 301 2HB GLU 43 2HB GLU 43 -5.631 1.108 -3.597 302 1HG GLU 43 1HG GLU 43 -7.159 1.734 -5.206 303 2HG GLU 43 2HG GLU 43 -5.947 0.853 -6.112 304 HE2 GLU 43 HE2 GLU 43 -8.175 -1.451 -7.342 305 H GLY 44 H GLY 44 -2.882 -0.133 -3.433 306 1HA GLY 44 1HA GLY 44 -1.998 0.366 -1.168 307 2HA GLY 44 2HA GLY 44 -3.024 -0.853 -0.445 308 H LEU 45 H LEU 45 -2.161 -2.832 -0.182 309 HA LEU 45 HA LEU 45 -0.753 -4.717 -0.142 310 1HB LEU 45 1HB LEU 45 0.295 -3.644 -2.875 311 2HB LEU 45 2HB LEU 45 0.660 -5.220 -2.235 312 HG LEU 45 HG LEU 45 -2.210 -4.325 -2.887 313 1HD1 LEU 45 3HD1 LEU 45 -0.817 -4.350 -4.955 314 2HD1 LEU 45 1HD1 LEU 45 -0.285 -6.014 -4.608 315 3HD1 LEU 45 2HD1 LEU 45 -1.997 -5.674 -4.969 316 1HD2 LEU 45 2HD2 LEU 45 -1.067 -7.142 -2.286 317 2HD2 LEU 45 3HD2 LEU 45 -2.167 -6.212 -1.239 318 3HD2 LEU 45 1HD2 LEU 45 -2.731 -6.793 -2.815 319 H SER 46 H SER 46 1.296 -5.429 0.356 320 HA SER 46 HA SER 46 3.035 -3.484 1.726 321 1HB SER 46 1HB SER 46 4.455 -5.499 2.270 322 2HB SER 46 2HB SER 46 2.764 -5.764 2.639 323 HG SER 46 HG SER 46 2.587 -6.871 0.629 324 H PHE 47 H PHE 47 4.669 -2.424 1.033 325 HA PHE 47 HA PHE 47 6.338 -1.404 -0.290 326 1HB PHE 47 1HB PHE 47 7.406 -3.776 0.098 327 2HB PHE 47 2HB PHE 47 6.859 -4.230 -1.493 328 HD1 PHE 47 HD1 PHE 47 9.104 -1.919 0.423 329 HD2 PHE 47 HD2 PHE 47 8.070 -3.357 -3.498 330 HE1 PHE 47 HE1 PHE 47 11.132 -0.883 -0.499 331 HE2 PHE 47 HE2 PHE 47 10.105 -2.313 -4.404 332 HZ PHE 47 HZ PHE 47 11.637 -1.074 -2.912 333 H ALA 48 H ALA 48 4.992 -0.142 -1.404 334 HA ALA 48 HA ALA 48 4.598 -0.680 -4.356 335 1HB ALA 48 1HB ALA 48 2.177 -0.112 -2.484 336 2HB ALA 48 2HB ALA 48 2.125 -0.159 -4.264 337 3HB ALA 48 3HB ALA 48 2.489 -1.635 -3.350 338 HXT ALA 48 HO ALA 48 4.012 2.952 -2.549 No H/Q in entry = 338 Start of MODEL 2 Raw file had 348 H/Q atoms Start of MODEL 2 1 1H GLU 1 1H GLU 1 11.692 5.674 5.626 2 2H GLU 1 2H GLU 1 12.636 6.638 4.673 3 3H GLU 1 3H GLU 1 12.566 5.012 4.390 4 HA GLU 1 HA GLU 1 13.635 4.521 6.520 5 1HB GLU 1 1HB GLU 1 14.955 4.858 4.354 6 2HB GLU 1 2HB GLU 1 15.147 6.566 4.731 7 1HG GLU 1 1HG GLU 1 16.425 5.872 6.871 8 2HG GLU 1 2HG GLU 1 16.254 4.190 6.380 9 HE1 GLU 1 HE2 GLU 1 18.824 6.718 4.512 10 H ASP 2 H ASP 2 14.300 7.980 5.955 11 HA ASP 2 HA ASP 2 14.214 8.502 8.947 12 1HB ASP 2 1HB ASP 2 15.183 10.693 8.417 13 2HB ASP 2 2HB ASP 2 16.115 9.419 7.690 14 HD2 ASP 2 HD2 ASP 2 16.164 9.216 5.588 15 H ASN 3 H ASN 3 12.654 9.464 9.960 16 HA ASN 3 HA ASN 3 10.714 10.643 10.602 17 1HB ASN 3 1HB ASN 3 10.867 11.906 7.798 18 2HB ASN 3 2HB ASN 3 9.902 12.572 9.090 19 1HD2 ASN 3 1HD2 ASN 3 12.666 14.271 10.705 20 2HD2 ASN 3 2HD2 ASN 3 11.021 13.505 10.978 21 H CYS 4 H CYS 4 10.622 8.373 8.860 22 HA CYS 4 HA CYS 4 7.870 8.319 7.548 23 1HB CYS 4 1HB CYS 4 8.328 6.203 6.996 24 2HB CYS 4 2HB CYS 4 9.562 7.077 6.293 25 H ILE 5 H ILE 5 6.509 6.229 7.821 26 HA ILE 5 HA ILE 5 6.005 5.850 10.877 27 HB ILE 5 HB ILE 5 3.724 5.279 8.899 28 1HG1 ILE 5 1HG1 ILE 5 4.058 7.771 10.572 29 2HG1 ILE 5 2HG1 ILE 5 4.525 7.750 8.882 30 1HG2 ILE 5 3HG2 ILE 5 3.783 5.555 11.963 31 2HG2 ILE 5 1HG2 ILE 5 2.354 5.316 10.959 32 3HG2 ILE 5 2HG2 ILE 5 3.550 4.056 11.024 33 1HD1 ILE 5 3HD1 ILE 5 1.754 7.059 9.839 34 2HD1 ILE 5 1HD1 ILE 5 2.239 8.634 9.204 35 3HD1 ILE 5 2HD1 ILE 5 2.287 7.197 8.139 36 H ALA 6 H ALA 6 7.430 4.145 11.038 37 HA ALA 6 HA ALA 6 7.581 2.006 8.894 38 1HB ALA 6 2HB ALA 6 9.674 2.853 10.098 39 2HB ALA 6 3HB ALA 6 9.058 2.224 11.651 40 3HB ALA 6 1HB ALA 6 9.491 1.107 10.334 41 H GLU 7 H GLU 7 5.396 2.386 10.909 42 HA GLU 7 HA GLU 7 4.989 -0.369 12.121 43 1HB GLU 7 1HB GLU 7 3.592 2.349 12.642 44 2HB GLU 7 2HB GLU 7 3.257 0.890 13.523 45 1HG GLU 7 1HG GLU 7 4.588 1.994 15.019 46 2HG GLU 7 2HG GLU 7 5.699 0.825 14.332 47 HE2 GLU 7 HE2 GLU 7 7.961 3.270 13.566 48 H ASP 8 H ASP 8 3.036 -1.157 12.537 49 HA ASP 8 HA ASP 8 0.962 -0.987 10.278 50 1HB ASP 8 1HB ASP 8 1.199 -3.351 12.152 51 2HB ASP 8 2HB ASP 8 0.109 -3.158 10.801 52 HD2 ASP 8 HD2 ASP 8 2.014 -5.116 11.341 53 H TYR 9 H TYR 9 -0.705 -0.332 11.046 54 HA TYR 9 HA TYR 9 -2.281 1.107 12.252 55 1HB TYR 9 1HB TYR 9 -1.593 -0.700 14.695 56 2HB TYR 9 2HB TYR 9 -3.042 0.240 14.464 57 HD1 TYR 9 HD1 TYR 9 -4.480 -0.329 12.216 58 HD2 TYR 9 HD2 TYR 9 -1.597 -3.009 13.956 59 HE1 TYR 9 HE1 TYR 9 -5.270 -2.151 10.759 60 HE2 TYR 9 HE2 TYR 9 -2.401 -4.812 12.497 61 HH TYR 9 HH TYR 9 -3.804 -5.388 10.885 62 H GLY 10 H GLY 10 0.511 1.972 12.125 63 1HA GLY 10 1HA GLY 10 0.973 3.792 14.524 64 2HA GLY 10 2HA GLY 10 1.907 3.845 13.119 65 H LYS 11 H LYS 11 0.848 5.887 14.252 66 HA LYS 11 HA LYS 11 -1.732 6.782 12.935 67 1HB LYS 11 1HB LYS 11 0.121 8.822 14.218 68 2HB LYS 11 2HB LYS 11 -1.580 8.953 13.930 69 1HG LYS 11 1HG LYS 11 -2.055 7.115 15.610 70 2HG LYS 11 2HG LYS 11 -0.353 7.078 16.047 71 1HD LYS 11 1HD LYS 11 -2.196 9.547 16.296 72 2HD LYS 11 2HD LYS 11 -1.839 8.417 17.596 73 1HE LYS 11 1HE LYS 11 0.628 9.020 17.476 74 2HE LYS 11 2HE LYS 11 0.280 10.180 16.186 75 1HZ LYS 11 1HZ LYS 11 -1.148 11.388 17.694 76 2HZ LYS 11 2HZ LYS 11 0.365 11.264 18.301 77 H CYS 12 H CYS 12 -1.913 7.688 11.263 78 HA CYS 12 HA CYS 12 0.201 9.090 9.525 79 1HB CYS 12 1HB CYS 12 -0.455 7.776 7.473 80 2HB CYS 12 2HB CYS 12 0.116 6.679 8.691 81 H THR 13 H THR 13 -0.847 9.878 7.481 82 HA THR 13 HA THR 13 -3.817 10.519 7.713 83 HB THR 13 HB THR 13 -3.873 12.772 7.871 84 HG1 THR 13 HG1 THR 13 -2.321 14.196 7.034 85 1HG2 THR 13 2HG2 THR 13 -2.350 12.377 9.919 86 2HG2 THR 13 3HG2 THR 13 -0.918 12.657 8.886 87 3HG2 THR 13 1HG2 THR 13 -2.060 13.975 9.194 88 H TRP 14 H TRP 14 -4.711 11.068 5.847 89 HA TRP 14 HA TRP 14 -3.284 10.375 3.217 90 1HB TRP 14 1HB TRP 14 -6.243 11.065 3.752 91 2HB TRP 14 2HB TRP 14 -5.565 10.760 2.166 92 HD1 TRP 14 HD1 TRP 14 -3.684 8.073 3.289 93 HE1 TRP 14 HE1 TRP 14 -4.891 5.752 3.537 94 HE3 TRP 14 HE3 TRP 14 -8.452 9.916 3.464 95 HZ2 TRP 14 HZ2 TRP 14 -7.632 4.984 3.746 96 HZ3 TRP 14 HZ3 TRP 14 -10.331 8.324 3.677 97 HH2 TRP 14 HH2 TRP 14 -9.929 5.899 3.816 98 H GLY 15 H GLY 15 -1.961 11.926 2.877 99 1HA GLY 15 1HA GLY 15 -1.348 14.187 1.934 100 2HA GLY 15 2HA GLY 15 -2.726 14.906 2.772 101 H GLY 16 H GLY 16 0.052 12.848 3.496 102 1HA GLY 16 1HA GLY 16 1.157 14.357 5.927 103 2HA GLY 16 2HA GLY 16 0.151 12.991 6.269 104 H THR 17 H THR 17 1.984 12.253 7.184 105 HA THR 17 HA THR 17 4.093 10.920 5.447 106 HB THR 17 HB THR 17 3.715 9.744 8.263 107 HG1 THR 17 HG1 THR 17 4.956 11.497 9.056 108 1HG2 THR 17 2HG2 THR 17 5.527 8.930 6.718 109 2HG2 THR 17 3HG2 THR 17 6.245 10.555 6.697 110 3HG2 THR 17 1HG2 THR 17 6.131 9.632 8.216 111 H LYS 18 H LYS 18 4.051 8.949 4.819 112 HA LYS 18 HA LYS 18 1.634 7.026 5.098 113 1HB LYS 18 1HB LYS 18 3.697 6.545 2.979 114 2HB LYS 18 2HB LYS 18 2.062 6.049 3.068 115 1HG LYS 18 1HG LYS 18 2.901 8.904 2.314 116 2HG LYS 18 2HG LYS 18 2.410 7.632 1.207 117 1HD LYS 18 1HD LYS 18 0.120 7.549 2.245 118 2HD LYS 18 2HD LYS 18 0.581 8.798 3.407 119 1HE LYS 18 1HE LYS 18 0.973 10.443 1.531 120 2HE LYS 18 2HE LYS 18 0.557 9.202 0.337 121 1HZ LYS 18 1HZ LYS 18 -1.300 10.639 0.852 122 2HZ LYS 18 2HZ LYS 18 -1.246 10.260 2.441 123 H CYS 19 H CYS 19 2.578 4.810 4.714 124 HA CYS 19 HA CYS 19 4.234 4.532 7.256 125 1HB CYS 19 1HB CYS 19 2.515 2.414 5.926 126 2HB CYS 19 2HB CYS 19 3.242 2.327 7.549 127 H CYS 20 H CYS 20 6.038 4.396 6.969 128 HA CYS 20 HA CYS 20 7.902 5.028 5.688 129 1HB CYS 20 1HB CYS 20 8.136 3.641 7.749 130 2HB CYS 20 2HB CYS 20 8.432 2.188 6.760 131 H ARG 21 H ARG 21 9.006 1.803 4.892 132 HA ARG 21 HA ARG 21 9.125 2.606 1.971 133 1HB ARG 21 1HB ARG 21 11.147 1.177 1.911 134 2HB ARG 21 2HB ARG 21 11.278 2.231 3.289 135 1HG ARG 21 1HG ARG 21 10.560 0.265 4.807 136 2HG ARG 21 2HG ARG 21 10.478 -0.746 3.378 137 1HD ARG 21 1HD ARG 21 12.586 -1.266 4.338 138 2HD ARG 21 2HD ARG 21 12.965 -0.287 2.931 139 1HH1 ARG 21 2HH2 ARG 21 12.285 -0.841 6.478 140 2HH1 ARG 21 1HH2 ARG 21 13.069 0.019 7.897 141 1HH2 ARG 21 1HH1 ARG 21 14.603 2.371 5.895 142 2HH2 ARG 21 2HH1 ARG 21 14.299 1.723 7.585 143 H GLY 22 H GLY 22 6.958 1.390 3.092 144 1HA GLY 22 1HA GLY 22 5.939 0.161 0.666 145 2HA GLY 22 2HA GLY 22 6.518 -1.220 1.590 146 H ARG 23 H ARG 23 4.965 0.918 3.671 147 HA ARG 23 HA ARG 23 2.618 -1.016 3.838 148 1HB ARG 23 1HB ARG 23 3.994 0.841 5.820 149 2HB ARG 23 2HB ARG 23 2.316 0.345 6.080 150 1HG ARG 23 1HG ARG 23 3.898 -0.821 7.435 151 2HG ARG 23 2HG ARG 23 2.822 -1.836 6.501 152 1HD ARG 23 1HD ARG 23 4.967 -2.945 6.463 153 2HD ARG 23 2HD ARG 23 4.713 -2.304 4.850 154 1HH1 ARG 23 2HH2 ARG 23 6.245 -2.557 8.085 155 2HH1 ARG 23 1HH2 ARG 23 7.897 -1.920 8.565 156 1HH2 ARG 23 1HH1 ARG 23 8.205 0.026 5.737 157 2HH2 ARG 23 2HH1 ARG 23 8.936 -0.551 7.318 158 HA PRO 24 HA PRO 24 0.001 2.644 2.442 159 1HB PRO 24 1HB PRO 24 -2.316 1.253 1.939 160 2HB PRO 24 2HB PRO 24 -0.905 1.135 0.880 161 1HG PRO 24 1HG PRO 24 -1.799 -0.845 3.022 162 2HG PRO 24 2HG PRO 24 -1.250 -1.189 1.370 163 1HD PRO 24 1HD PRO 24 0.393 -1.324 3.656 164 2HD PRO 24 2HD PRO 24 1.030 -1.060 2.006 165 H CYS 25 H CYS 25 -2.346 3.227 3.207 166 HA CYS 25 HA CYS 25 -2.647 2.709 6.225 167 1HB CYS 25 1HB CYS 25 -2.077 5.327 4.903 168 2HB CYS 25 2HB CYS 25 -3.522 5.368 5.955 169 H ARG 26 H ARG 26 -4.619 2.806 7.005 170 HA ARG 26 HA ARG 26 -7.058 3.241 5.304 171 1HB ARG 26 1HB ARG 26 -6.672 0.710 5.338 172 2HB ARG 26 2HB ARG 26 -6.798 0.732 7.094 173 1HG ARG 26 1HG ARG 26 -9.167 1.632 6.890 174 2HG ARG 26 2HG ARG 26 -9.015 1.616 5.129 175 1HD ARG 26 1HD ARG 26 -8.646 -0.892 5.176 176 2HD ARG 26 2HD ARG 26 -8.765 -0.879 6.945 177 1HH1 ARG 26 2HH2 ARG 26 -9.671 -2.855 6.082 178 2HH1 ARG 26 1HH2 ARG 26 -11.321 -3.655 6.003 179 1HH2 ARG 26 1HH1 ARG 26 -13.009 -0.661 5.775 180 2HH2 ARG 26 2HH1 ARG 26 -13.082 -2.494 5.840 181 H CYS 27 H CYS 27 -8.278 4.627 6.486 182 HA CYS 27 HA CYS 27 -7.055 5.632 8.867 183 1HB CYS 27 1HB CYS 27 -9.816 6.427 7.750 184 2HB CYS 27 2HB CYS 27 -8.914 7.374 8.885 185 H SER 28 H SER 28 -8.294 6.282 10.817 186 HA SER 28 HA SER 28 -9.441 4.126 12.470 187 1HB SER 28 1HB SER 28 -9.230 7.229 12.712 188 2HB SER 28 2HB SER 28 -9.861 6.261 14.017 189 HG SER 28 HG SER 28 -7.334 5.898 12.829 190 H MET 29 H MET 29 -11.396 4.827 13.810 191 HA MET 29 HA MET 29 -13.770 3.996 12.235 192 1HB MET 29 1HB MET 29 -13.298 4.845 15.192 193 2HB MET 29 2HB MET 29 -14.897 4.536 14.592 194 1HG MET 29 1HG MET 29 -14.175 2.502 15.638 195 2HG MET 29 2HG MET 29 -14.200 2.174 13.897 196 1HE MET 29 3HE MET 29 -12.692 0.234 15.811 197 2HE MET 29 2HE MET 29 -12.558 0.069 14.032 198 3HE MET 29 1HE MET 29 -11.086 0.050 15.046 199 H ILE 30 H ILE 30 -12.685 7.091 13.383 200 HA ILE 30 HA ILE 30 -15.310 8.553 12.872 201 HB ILE 30 HB ILE 30 -12.477 9.721 13.479 202 1HG1 ILE 30 1HG1 ILE 30 -13.171 8.462 15.448 203 2HG1 ILE 30 2HG1 ILE 30 -13.307 10.162 15.780 204 1HG2 ILE 30 1HG2 ILE 30 -15.288 11.064 13.474 205 2HG2 ILE 30 2HG2 ILE 30 -13.788 11.832 14.053 206 3HG2 ILE 30 3HG2 ILE 30 -13.955 11.404 12.348 207 1HD1 ILE 30 1HD1 ILE 30 -15.847 10.010 15.547 208 2HD1 ILE 30 2HD1 ILE 30 -15.687 8.262 15.225 209 3HD1 ILE 30 3HD1 ILE 30 -15.195 8.928 16.797 210 H GLY 31 H GLY 31 -12.035 8.769 11.502 211 1HA GLY 31 1HA GLY 31 -12.263 8.433 8.727 212 2HA GLY 31 2HA GLY 31 -13.119 9.965 8.912 213 H THR 32 H THR 32 -11.689 11.222 10.788 214 HA THR 32 HA THR 32 -9.003 11.880 9.459 215 HB THR 32 HB THR 32 -8.862 13.767 11.124 216 HG1 THR 32 HG1 THR 32 -11.563 13.022 11.665 217 1HG2 THR 32 2HG2 THR 32 -9.845 14.219 8.827 218 2HG2 THR 32 3HG2 THR 32 -11.478 13.855 9.444 219 3HG2 THR 32 1HG2 THR 32 -10.580 15.259 10.067 220 H ASN 33 H ASN 33 -7.161 11.909 10.741 221 HA ASN 33 HA ASN 33 -5.481 11.041 12.190 222 1HB ASN 33 1HB ASN 33 -7.859 10.323 14.094 223 2HB ASN 33 2HB ASN 33 -6.249 9.825 14.402 224 1HD2 ASN 33 1HD2 ASN 33 -7.226 13.729 15.165 225 2HD2 ASN 33 2HD2 ASN 33 -8.387 12.574 14.337 226 H CYS 34 H CYS 34 -5.732 9.833 10.090 227 HA CYS 34 HA CYS 34 -6.758 7.117 10.014 228 1HB CYS 34 1HB CYS 34 -4.416 8.217 8.363 229 2HB CYS 34 2HB CYS 34 -5.349 6.799 7.958 230 H GLU 35 H GLU 35 -5.402 5.108 9.687 231 HA GLU 35 HA GLU 35 -2.719 5.166 11.205 232 1HB GLU 35 1HB GLU 35 -4.292 2.622 11.654 233 2HB GLU 35 2HB GLU 35 -3.053 3.361 12.579 234 1HG GLU 35 1HG GLU 35 -4.563 5.084 13.538 235 2HG GLU 35 2HG GLU 35 -5.926 4.416 12.640 236 HE2 GLU 35 HE2 GLU 35 -6.476 1.760 14.745 237 H CYS 36 H CYS 36 -1.679 3.041 11.016 238 HA CYS 36 HA CYS 36 -1.093 2.647 8.044 239 1HB CYS 36 1HB CYS 36 0.520 1.745 10.577 240 2HB CYS 36 2HB CYS 36 1.098 1.456 9.008 241 H THR 37 H THR 37 -0.616 0.491 7.241 242 HA THR 37 HA THR 37 -2.140 -1.811 8.555 243 HB THR 37 HB THR 37 -3.135 -2.398 6.243 244 HG1 THR 37 HG1 THR 37 -3.376 -0.608 4.844 245 1HG2 THR 37 2HG2 THR 37 -4.551 -1.341 8.078 246 2HG2 THR 37 3HG2 THR 37 -4.158 0.277 7.437 247 3HG2 THR 37 1HG2 THR 37 -5.081 -0.879 6.447 248 HA PRO 38 HA PRO 38 1.465 -4.169 6.990 249 1HB PRO 38 1HB PRO 38 0.344 -6.760 6.986 250 2HB PRO 38 2HB PRO 38 0.821 -5.887 8.442 251 1HG PRO 38 1HG PRO 38 -1.971 -6.101 7.211 252 2HG PRO 38 2HG PRO 38 -1.498 -6.374 8.909 253 1HD PRO 38 1HD PRO 38 -2.548 -3.966 8.122 254 2HD PRO 38 2HD PRO 38 -1.248 -4.003 9.318 255 H ARG 39 H ARG 39 2.175 -5.553 5.285 256 HA ARG 39 HA ARG 39 1.388 -4.330 2.730 257 1HB ARG 39 1HB ARG 39 3.384 -6.649 3.261 258 2HB ARG 39 2HB ARG 39 3.195 -5.803 1.731 259 1HG ARG 39 1HG ARG 39 3.798 -3.613 2.905 260 2HG ARG 39 2HG ARG 39 4.143 -4.547 4.363 261 1HD ARG 39 1HD ARG 39 5.893 -5.883 3.087 262 2HD ARG 39 2HD ARG 39 5.560 -4.914 1.636 263 1HH1 ARG 39 2HH2 ARG 39 7.881 -5.502 1.874 264 2HH1 ARG 39 1HH2 ARG 39 9.463 -4.614 2.145 265 1HH2 ARG 39 1HH1 ARG 39 8.004 -2.136 4.039 266 2HH2 ARG 39 2HH1 ARG 39 9.526 -2.834 3.289 267 H LEU 40 H LEU 40 -0.024 -4.961 1.345 268 HA LEU 40 HA LEU 40 -0.676 -7.931 0.884 269 1HB LEU 40 1HB LEU 40 -2.891 -7.459 0.261 270 2HB LEU 40 2HB LEU 40 -2.660 -6.850 1.872 271 HG LEU 40 HG LEU 40 -2.898 -5.109 -0.667 272 1HD1 LEU 40 3HD1 LEU 40 -5.001 -6.327 -0.148 273 2HD1 LEU 40 1HD1 LEU 40 -4.990 -5.691 1.517 274 3HD1 LEU 40 2HD1 LEU 40 -5.189 -4.587 0.132 275 1HD2 LEU 40 1HD2 LEU 40 -2.828 -4.220 2.298 276 2HD2 LEU 40 2HD2 LEU 40 -1.643 -3.802 1.034 277 3HD2 LEU 40 3HD2 LEU 40 -3.289 -3.174 0.930 278 H ILE 41 H ILE 41 0.340 -8.450 -0.891 279 HA ILE 41 HA ILE 41 1.263 -6.344 -2.874 280 HB ILE 41 HB ILE 41 2.016 -9.357 -2.738 281 1HG1 ILE 41 1HG1 ILE 41 2.822 -8.347 -0.676 282 2HG1 ILE 41 2HG1 ILE 41 4.172 -8.612 -1.740 283 1HG2 ILE 41 3HG2 ILE 41 3.270 -6.959 -4.285 284 2HG2 ILE 41 1HG2 ILE 41 3.968 -8.595 -4.193 285 3HG2 ILE 41 2HG2 ILE 41 2.420 -8.342 -5.006 286 1HD1 ILE 41 2HD1 ILE 41 4.239 -6.107 -2.269 287 2HD1 ILE 41 3HD1 ILE 41 2.876 -5.865 -1.143 288 3HD1 ILE 41 1HD1 ILE 41 4.433 -6.467 -0.539 289 H MET 42 H MET 42 -0.256 -5.862 -4.279 290 HA MET 42 HA MET 42 -1.868 -8.057 -5.741 291 1HB MET 42 1HB MET 42 -2.840 -5.231 -4.949 292 2HB MET 42 2HB MET 42 -3.737 -6.406 -5.898 293 1HG MET 42 1HG MET 42 -2.939 -6.707 -2.940 294 2HG MET 42 2HG MET 42 -4.559 -6.389 -3.573 295 1HE MET 42 3HE MET 42 -4.664 -8.619 -1.672 296 2HE MET 42 2HE MET 42 -4.154 -10.261 -2.170 297 3HE MET 42 1HE MET 42 -2.922 -9.023 -1.788 298 H GLU 43 H GLU 43 -0.366 -8.139 -7.388 299 HA GLU 43 HA GLU 43 -0.418 -5.887 -9.410 300 1HB GLU 43 1HB GLU 43 1.517 -5.423 -7.819 301 2HB GLU 43 2HB GLU 43 2.275 -6.950 -8.264 302 1HG GLU 43 1HG GLU 43 2.459 -6.086 -10.668 303 2HG GLU 43 2HG GLU 43 1.620 -4.617 -10.188 304 HE2 GLU 43 HE2 GLU 43 5.532 -5.163 -9.423 305 H GLY 44 H GLY 44 -0.138 -6.554 -11.365 306 1HA GLY 44 1HA GLY 44 0.281 -7.935 -13.291 307 2HA GLY 44 2HA GLY 44 1.044 -9.120 -12.259 308 H LEU 45 H LEU 45 -2.226 -7.846 -12.934 309 HA LEU 45 HA LEU 45 -3.197 -10.490 -13.882 310 1HB LEU 45 1HB LEU 45 -3.463 -10.576 -11.279 311 2HB LEU 45 2HB LEU 45 -4.628 -9.296 -11.390 312 HG LEU 45 HG LEU 45 -5.654 -11.467 -11.083 313 1HD1 LEU 45 3HD1 LEU 45 -6.982 -9.821 -12.445 314 2HD1 LEU 45 1HD1 LEU 45 -6.403 -10.603 -13.937 315 3HD1 LEU 45 2HD1 LEU 45 -7.404 -11.513 -12.784 316 1HD2 LEU 45 2HD2 LEU 45 -3.932 -12.943 -12.124 317 2HD2 LEU 45 3HD2 LEU 45 -5.569 -13.353 -12.673 318 3HD2 LEU 45 1HD2 LEU 45 -4.474 -12.457 -13.750 319 H SER 46 H SER 46 -4.833 -7.634 -12.517 320 HA SER 46 HA SER 46 -5.474 -6.617 -15.363 321 1HB SER 46 1HB SER 46 -7.568 -7.136 -14.061 322 2HB SER 46 2HB SER 46 -7.063 -6.035 -12.773 323 HG SER 46 HG SER 46 -6.998 -4.374 -14.359 324 H PHE 47 H PHE 47 -3.380 -5.788 -15.436 325 HA PHE 47 HA PHE 47 -2.806 -3.245 -13.878 326 1HB PHE 47 1HB PHE 47 -1.966 -5.202 -12.458 327 2HB PHE 47 2HB PHE 47 -0.969 -5.751 -13.776 328 HD1 PHE 47 HD1 PHE 47 -1.546 -2.794 -11.479 329 HD2 PHE 47 HD2 PHE 47 1.279 -4.832 -14.008 330 HE1 PHE 47 HE1 PHE 47 0.248 -1.300 -10.698 331 HE2 PHE 47 HE2 PHE 47 3.058 -3.330 -13.214 332 HZ PHE 47 HZ PHE 47 2.548 -1.560 -11.567 333 H ALA 48 H ALA 48 -1.864 -1.844 -15.141 334 HA ALA 48 HA ALA 48 -0.620 -2.559 -17.831 335 1HB ALA 48 1HB ALA 48 -1.107 0.198 -16.486 336 2HB ALA 48 2HB ALA 48 -0.491 -0.069 -18.134 337 3HB ALA 48 3HB ALA 48 -2.142 -0.563 -17.720 338 HXT ALA 48 HO ALA 48 1.959 -1.028 -15.032 No H/Q in entry = 338 Start of MODEL 3 Raw file had 348 H/Q atoms Start of MODEL 3 1 1H GLU 1 3H GLU 1 3.584 11.208 11.893 2 2H GLU 1 1H GLU 1 4.530 10.276 10.911 3 3H GLU 1 2H GLU 1 3.233 9.607 11.684 4 HA GLU 1 HA GLU 1 4.268 9.974 13.870 5 1HB GLU 1 1HB GLU 1 4.522 7.840 12.482 6 2HB GLU 1 2HB GLU 1 6.033 8.422 11.824 7 1HG GLU 1 1HG GLU 1 5.451 7.884 14.821 8 2HG GLU 1 2HG GLU 1 6.102 6.691 13.715 9 HE1 GLU 1 HE2 GLU 1 9.281 8.208 13.421 10 H ASP 2 H ASP 2 7.110 10.127 11.734 11 HA ASP 2 HA ASP 2 7.647 13.032 12.394 12 1HB ASP 2 1HB ASP 2 9.488 10.763 13.438 13 2HB ASP 2 2HB ASP 2 10.108 12.367 13.118 14 HD1 ASP 2 HD2 ASP 2 9.134 14.090 14.081 15 H ASN 3 H ASN 3 9.705 10.333 11.271 16 HA ASN 3 HA ASN 3 10.323 11.805 8.670 17 1HB ASN 3 1HB ASN 3 11.637 9.363 9.996 18 2HB ASN 3 2HB ASN 3 12.079 9.984 8.426 19 1HD2 ASN 3 1HD2 ASN 3 13.704 11.827 11.644 20 2HD2 ASN 3 2HD2 ASN 3 12.601 10.366 11.777 21 H CYS 4 H CYS 4 9.952 8.710 9.368 22 HA CYS 4 HA CYS 4 7.705 8.135 7.268 23 1HB CYS 4 1HB CYS 4 8.396 6.000 7.010 24 2HB CYS 4 2HB CYS 4 9.532 6.955 6.224 25 H ILE 5 H ILE 5 6.536 6.030 7.743 26 HA ILE 5 HA ILE 5 5.896 5.947 10.809 27 HB ILE 5 HB ILE 5 3.781 5.152 8.703 28 1HG1 ILE 5 1HG1 ILE 5 4.015 7.723 10.278 29 2HG1 ILE 5 2HG1 ILE 5 4.379 7.593 8.577 30 1HG2 ILE 5 2HG2 ILE 5 3.598 4.017 10.989 31 2HG2 ILE 5 3HG2 ILE 5 3.449 5.634 11.731 32 3HG2 ILE 5 1HG2 ILE 5 2.251 5.035 10.576 33 1HD1 ILE 5 3HD1 ILE 5 1.669 6.983 9.777 34 2HD1 ILE 5 1HD1 ILE 5 2.121 8.482 8.958 35 3HD1 ILE 5 2HD1 ILE 5 2.093 6.946 8.044 36 H ALA 6 H ALA 6 7.273 4.272 11.313 37 HA ALA 6 HA ALA 6 7.715 2.045 9.308 38 1HB ALA 6 2HB ALA 6 9.651 3.038 10.679 39 2HB ALA 6 3HB ALA 6 8.902 2.449 12.189 40 3HB ALA 6 1HB ALA 6 9.515 1.298 10.979 41 H GLU 7 H GLU 7 5.338 2.418 11.213 42 HA GLU 7 HA GLU 7 4.916 -0.500 12.047 43 1HB GLU 7 1HB GLU 7 4.605 2.217 13.519 44 2HB GLU 7 2HB GLU 7 3.436 1.043 13.937 45 1HG GLU 7 1HG GLU 7 5.072 0.801 15.584 46 2HG GLU 7 2HG GLU 7 5.269 -0.619 14.575 47 HE1 GLU 7 HE2 GLU 7 8.074 2.359 14.573 48 H ASP 8 H ASP 8 3.249 -1.540 12.326 49 HA ASP 8 HA ASP 8 0.754 -1.078 10.705 50 1HB ASP 8 1HB ASP 8 1.475 -3.316 11.114 51 2HB ASP 8 2HB ASP 8 1.327 -3.103 12.901 52 HD2 ASP 8 HD2 ASP 8 0.186 -4.893 12.776 53 H TYR 9 H TYR 9 -0.824 -0.459 11.505 54 HA TYR 9 HA TYR 9 -2.327 1.292 12.471 55 1HB TYR 9 1HB TYR 9 -1.569 -0.136 15.123 56 2HB TYR 9 2HB TYR 9 -3.032 0.755 14.808 57 HD1 TYR 9 HD2 TYR 9 -4.178 -0.277 12.297 58 HD2 TYR 9 HD1 TYR 9 -1.931 -2.481 15.232 59 HE1 TYR 9 HE2 TYR 9 -5.206 -2.368 11.534 60 HE2 TYR 9 HE1 TYR 9 -2.994 -4.554 14.476 61 HH TYR 9 HH TYR 9 -5.343 -4.559 11.800 62 H GLY 10 H GLY 10 0.634 2.003 12.364 63 1HA GLY 10 1HA GLY 10 1.053 4.072 14.509 64 2HA GLY 10 2HA GLY 10 2.012 3.977 13.125 65 H LYS 11 H LYS 11 0.776 6.032 14.169 66 HA LYS 11 HA LYS 11 -1.763 6.743 12.695 67 1HB LYS 11 1HB LYS 11 -1.345 7.665 14.921 68 2HB LYS 11 2HB LYS 11 -0.100 8.768 14.273 69 1HG LYS 11 1HG LYS 11 -1.852 9.904 12.903 70 2HG LYS 11 2HG LYS 11 -3.074 8.756 13.416 71 1HD LYS 11 1HD LYS 11 -1.591 10.669 15.336 72 2HD LYS 11 2HD LYS 11 -3.101 11.055 14.520 73 1HE LYS 11 1HE LYS 11 -4.242 9.075 15.645 74 2HE LYS 11 2HE LYS 11 -2.744 8.720 16.519 75 1HZ LYS 11 1HZ LYS 11 -4.270 10.043 17.819 76 2HZ LYS 11 2HZ LYS 11 -4.307 11.235 16.701 77 H CYS 12 H CYS 12 -1.933 7.716 11.237 78 HA CYS 12 HA CYS 12 0.113 9.088 9.365 79 1HB CYS 12 1HB CYS 12 -0.668 7.716 7.367 80 2HB CYS 12 2HB CYS 12 -0.024 6.671 8.601 81 H THR 13 H THR 13 -0.996 9.838 7.348 82 HA THR 13 HA THR 13 -3.953 10.497 7.603 83 HB THR 13 HB THR 13 -3.986 12.757 7.649 84 HG1 THR 13 HG1 THR 13 -2.424 14.122 6.716 85 1HG2 THR 13 2HG2 THR 13 -2.414 12.444 9.683 86 2HG2 THR 13 3HG2 THR 13 -1.008 12.671 8.604 87 3HG2 THR 13 1HG2 THR 13 -2.138 14.008 8.877 88 H TRP 14 H TRP 14 -4.846 10.958 5.703 89 HA TRP 14 HA TRP 14 -3.422 10.086 3.114 90 1HB TRP 14 1HB TRP 14 -6.385 10.784 3.625 91 2HB TRP 14 2HB TRP 14 -5.715 10.417 2.049 92 HD1 TRP 14 HD1 TRP 14 -3.786 7.813 3.301 93 HE1 TRP 14 HE1 TRP 14 -4.952 5.485 3.630 94 HE3 TRP 14 HE3 TRP 14 -8.591 9.572 3.356 95 HZ2 TRP 14 HZ2 TRP 14 -7.678 4.672 3.850 96 HZ3 TRP 14 HZ3 TRP 14 -10.440 7.951 3.610 97 HH2 TRP 14 HH2 TRP 14 -9.992 5.542 3.853 98 H GLY 15 H GLY 15 -2.089 11.599 2.710 99 1HA GLY 15 1HA GLY 15 -1.466 13.794 1.614 100 2HA GLY 15 2HA GLY 15 -2.831 14.573 2.418 101 H GLY 16 H GLY 16 -0.065 12.535 3.243 102 1HA GLY 16 1HA GLY 16 1.081 14.172 5.564 103 2HA GLY 16 2HA GLY 16 0.047 12.856 6.008 104 H THR 17 H THR 17 1.916 12.178 6.965 105 HA THR 17 HA THR 17 3.944 10.639 5.298 106 HB THR 17 HB THR 17 3.607 9.789 8.241 107 HG1 THR 17 HG1 THR 17 4.958 11.556 8.788 108 1HG2 THR 17 2HG2 THR 17 5.357 8.703 6.794 109 2HG2 THR 17 3HG2 THR 17 6.111 10.268 6.475 110 3HG2 THR 17 1HG2 THR 17 6.070 9.601 8.125 111 H LYS 18 H LYS 18 3.879 8.569 4.935 112 HA LYS 18 HA LYS 18 1.587 6.679 5.777 113 1HB LYS 18 1HB LYS 18 2.918 6.267 3.103 114 2HB LYS 18 2HB LYS 18 1.486 5.569 3.758 115 1HG LYS 18 1HG LYS 18 0.263 7.799 3.620 116 2HG LYS 18 2HG LYS 18 1.627 8.461 2.735 117 1HD LYS 18 1HD LYS 18 -0.089 6.043 1.879 118 2HD LYS 18 2HD LYS 18 -0.289 7.672 1.277 119 1HE LYS 18 1HE LYS 18 2.231 5.930 0.817 120 2HE LYS 18 2HE LYS 18 0.907 6.130 -0.323 121 1HZ LYS 18 1HZ LYS 18 1.394 8.475 -0.469 122 2HZ LYS 18 2HZ LYS 18 2.704 7.583 -0.866 123 H CYS 19 H CYS 19 2.503 4.539 5.112 124 HA CYS 19 HA CYS 19 4.591 4.269 7.222 125 1HB CYS 19 1HB CYS 19 2.759 2.230 5.980 126 2HB CYS 19 2HB CYS 19 4.258 1.592 6.678 127 H CYS 20 H CYS 20 6.356 3.489 7.189 128 HA CYS 20 HA CYS 20 8.147 4.687 5.763 129 1HB CYS 20 1HB CYS 20 8.395 3.518 8.011 130 2HB CYS 20 2HB CYS 20 8.956 2.054 7.205 131 H ARG 21 H ARG 21 7.596 1.223 5.314 132 HA ARG 21 HA ARG 21 9.603 0.998 2.996 133 1HB ARG 21 1HB ARG 21 8.116 -1.200 4.638 134 2HB ARG 21 2HB ARG 21 9.209 -1.550 3.311 135 1HG ARG 21 1HG ARG 21 11.138 -0.527 4.524 136 2HG ARG 21 2HG ARG 21 10.094 -0.143 5.896 137 1HD ARG 21 1HD ARG 21 9.563 -2.609 6.193 138 2HD ARG 21 2HD ARG 21 10.635 -2.998 4.835 139 1HH1 ARG 21 2HH2 ARG 21 10.811 -4.628 6.701 140 2HH1 ARG 21 1HH2 ARG 21 12.108 -5.142 7.892 141 1HH2 ARG 21 1HH1 ARG 21 13.552 -2.010 7.996 142 2HH2 ARG 21 2HH1 ARG 21 13.563 -3.750 8.579 143 H GLY 22 H GLY 22 7.211 2.223 2.810 144 1HA GLY 22 1HA GLY 22 5.760 2.790 0.845 145 2HA GLY 22 2HA GLY 22 6.374 1.376 0.033 146 H ARG 23 H ARG 23 4.637 1.960 2.922 147 HA ARG 23 HA ARG 23 2.588 -0.237 2.285 148 1HB ARG 23 1HB ARG 23 3.917 0.727 4.823 149 2HB ARG 23 2HB ARG 23 2.379 -0.082 4.956 150 1HG ARG 23 1HG ARG 23 5.074 -1.132 4.032 151 2HG ARG 23 2HG ARG 23 4.090 -1.663 5.376 152 1HD ARG 23 1HD ARG 23 3.642 -2.249 2.379 153 2HD ARG 23 2HD ARG 23 4.094 -3.396 3.629 154 1HH1 ARG 23 2HH2 ARG 23 2.632 -4.381 1.879 155 2HH1 ARG 23 1HH2 ARG 23 0.929 -5.057 1.765 156 1HH2 ARG 23 1HH1 ARG 23 -0.283 -3.003 4.252 157 2HH2 ARG 23 2HH1 ARG 23 -0.614 -4.324 3.023 158 HA PRO 24 HA PRO 24 -0.541 3.189 2.180 159 1HB PRO 24 1HB PRO 24 -2.383 0.716 2.163 160 2HB PRO 24 2HB PRO 24 -2.457 2.152 1.124 161 1HG PRO 24 1HG PRO 24 -1.455 -0.168 0.141 162 2HG PRO 24 2HG PRO 24 -0.622 1.361 -0.239 163 1HD PRO 24 1HD PRO 24 0.151 -0.715 1.890 164 2HD PRO 24 2HD PRO 24 1.173 0.163 0.712 165 H CYS 25 H CYS 25 -2.716 3.506 3.220 166 HA CYS 25 HA CYS 25 -2.720 2.661 6.170 167 1HB CYS 25 1HB CYS 25 -2.439 5.397 5.023 168 2HB CYS 25 2HB CYS 25 -3.844 5.269 6.125 169 H ARG 26 H ARG 26 -4.664 2.673 7.147 170 HA ARG 26 HA ARG 26 -7.228 2.859 5.572 171 1HB ARG 26 1HB ARG 26 -6.725 0.384 5.695 172 2HB ARG 26 2HB ARG 26 -6.579 0.480 7.438 173 1HG ARG 26 1HG ARG 26 -8.730 -0.457 6.899 174 2HG ARG 26 2HG ARG 26 -9.003 1.116 7.636 175 1HD ARG 26 1HD ARG 26 -9.399 2.127 5.336 176 2HD ARG 26 2HD ARG 26 -9.091 0.548 4.589 177 1HH1 ARG 26 2HH2 ARG 26 -10.770 1.927 3.497 178 2HH1 ARG 26 1HH2 ARG 26 -12.567 1.795 3.154 179 1HH2 ARG 26 1HH1 ARG 26 -13.220 0.054 6.054 180 2HH2 ARG 26 2HH1 ARG 26 -13.860 0.804 4.506 181 H CYS 27 H CYS 27 -8.339 4.366 6.672 182 HA CYS 27 HA CYS 27 -7.088 5.509 8.971 183 1HB CYS 27 1HB CYS 27 -9.880 6.215 7.864 184 2HB CYS 27 2HB CYS 27 -8.965 7.227 8.933 185 H SER 28 H SER 28 -8.303 6.255 10.909 186 HA SER 28 HA SER 28 -9.480 4.202 12.688 187 1HB SER 28 1HB SER 28 -9.222 7.308 12.761 188 2HB SER 28 2HB SER 28 -9.877 6.416 14.109 189 HG SER 28 HG SER 28 -7.345 5.957 12.961 190 H MET 29 H MET 29 -11.438 5.040 13.966 191 HA MET 29 HA MET 29 -13.771 4.057 12.427 192 1HB MET 29 1HB MET 29 -13.375 5.156 15.310 193 2HB MET 29 2HB MET 29 -14.953 4.749 14.716 194 1HG MET 29 1HG MET 29 -14.127 2.845 15.978 195 2HG MET 29 2HG MET 29 -14.272 2.374 14.284 196 1HE MET 29 2HE MET 29 -11.924 2.913 17.356 197 2HE MET 29 1HE MET 29 -10.283 2.950 16.644 198 3HE MET 29 3HE MET 29 -11.375 4.349 16.434 199 H ILE 30 H ILE 30 -12.779 7.253 13.377 200 HA ILE 30 HA ILE 30 -15.421 8.611 12.676 201 HB ILE 30 HB ILE 30 -12.640 9.871 13.336 202 1HG1 ILE 30 1HG1 ILE 30 -13.456 8.740 15.346 203 2HG1 ILE 30 2HG1 ILE 30 -13.600 10.460 15.548 204 1HG2 ILE 30 2HG2 ILE 30 -15.455 11.178 13.062 205 2HG2 ILE 30 3HG2 ILE 30 -14.003 12.002 13.687 206 3HG2 ILE 30 1HG2 ILE 30 -14.051 11.459 12.008 207 1HD1 ILE 30 2HD1 ILE 30 -16.123 10.298 15.177 208 2HD1 ILE 30 3HD1 ILE 30 -15.957 8.531 14.993 209 3HD1 ILE 30 1HD1 ILE 30 -15.552 9.308 16.538 210 H GLY 31 H GLY 31 -12.100 8.808 11.415 211 1HA GLY 31 1HA GLY 31 -12.271 8.356 8.636 212 2HA GLY 31 2HA GLY 31 -13.102 9.905 8.761 213 H THR 32 H THR 32 -11.705 11.212 10.610 214 HA THR 32 HA THR 32 -8.993 11.816 9.317 215 HB THR 32 HB THR 32 -8.880 13.739 10.947 216 HG1 THR 32 HG1 THR 32 -11.581 12.981 11.471 217 1HG2 THR 32 2HG2 THR 32 -9.833 14.144 8.631 218 2HG2 THR 32 3HG2 THR 32 -11.473 13.783 9.231 219 3HG2 THR 32 1HG2 THR 32 -10.592 15.202 9.840 220 H ASN 33 H ASN 33 -7.170 11.889 10.615 221 HA ASN 33 HA ASN 33 -5.492 11.056 12.090 222 1HB ASN 33 1HB ASN 33 -7.865 10.331 13.996 223 2HB ASN 33 2HB ASN 33 -6.229 9.940 14.335 224 1HD2 ASN 33 1HD2 ASN 33 -7.443 13.745 15.092 225 2HD2 ASN 33 2HD2 ASN 33 -8.554 12.462 14.393 226 H CYS 34 H CYS 34 -5.792 9.779 9.995 227 HA CYS 34 HA CYS 34 -6.801 7.068 10.026 228 1HB CYS 34 1HB CYS 34 -4.501 8.129 8.301 229 2HB CYS 34 2HB CYS 34 -5.405 6.675 7.965 230 H GLU 35 H GLU 35 -5.464 5.042 9.755 231 HA GLU 35 HA GLU 35 -2.731 5.136 11.179 232 1HB GLU 35 1HB GLU 35 -4.272 2.616 11.803 233 2HB GLU 35 2HB GLU 35 -3.061 3.461 12.680 234 1HG GLU 35 1HG GLU 35 -4.640 5.179 13.535 235 2HG GLU 35 2HG GLU 35 -5.970 4.402 12.677 236 HE1 GLU 35 HE2 GLU 35 -4.431 2.814 16.063 237 H CYS 36 H CYS 36 -1.704 2.950 11.007 238 HA CYS 36 HA CYS 36 -1.331 2.556 7.999 239 1HB CYS 36 1HB CYS 36 0.489 2.152 10.489 240 2HB CYS 36 2HB CYS 36 0.901 1.221 9.143 241 H THR 37 H THR 37 -0.850 0.581 7.070 242 HA THR 37 HA THR 37 -2.348 -1.831 8.197 243 HB THR 37 HB THR 37 -2.198 -2.740 5.844 244 HG1 THR 37 HG1 THR 37 -1.163 -0.143 5.303 245 1HG2 THR 37 2HG2 THR 37 -4.229 -1.385 6.557 246 2HG2 THR 37 3HG2 THR 37 -3.444 0.105 5.978 247 3HG2 THR 37 1HG2 THR 37 -3.878 -1.179 4.825 248 HA PRO 38 HA PRO 38 1.668 -3.943 8.913 249 1HB PRO 38 1HB PRO 38 0.828 -6.603 9.036 250 2HB PRO 38 2HB PRO 38 0.416 -5.416 10.258 251 1HG PRO 38 1HG PRO 38 -1.296 -6.319 7.880 252 2HG PRO 38 2HG PRO 38 -1.780 -6.202 9.591 253 1HD PRO 38 1HD PRO 38 -2.313 -4.142 7.782 254 2HD PRO 38 2HD PRO 38 -1.999 -3.830 9.462 255 H ARG 39 H ARG 39 3.332 -4.838 7.840 256 HA ARG 39 HA ARG 39 3.125 -5.183 4.864 257 1HB ARG 39 1HB ARG 39 5.540 -5.521 4.908 258 2HB ARG 39 2HB ARG 39 5.088 -4.068 5.758 259 1HG ARG 39 1HG ARG 39 5.501 -5.204 7.969 260 2HG ARG 39 2HG ARG 39 5.978 -6.682 7.149 261 1HD ARG 39 1HD ARG 39 7.404 -3.948 6.759 262 2HD ARG 39 2HD ARG 39 7.865 -5.136 7.953 263 1HH1 ARG 39 2HH2 ARG 39 7.364 -3.764 4.704 264 2HH1 ARG 39 1HH2 ARG 39 8.267 -4.167 3.159 265 1HH2 ARG 39 1HH1 ARG 39 9.737 -6.982 4.485 266 2HH2 ARG 39 2HH1 ARG 39 9.517 -5.865 3.046 267 H LEU 40 H LEU 40 2.900 -6.944 3.805 268 HA LEU 40 HA LEU 40 3.114 -9.722 5.092 269 1HB LEU 40 1HB LEU 40 0.823 -10.256 4.351 270 2HB LEU 40 2HB LEU 40 0.853 -8.918 5.447 271 HG LEU 40 HG LEU 40 0.698 -7.412 3.188 272 1HD1 LEU 40 1HD1 LEU 40 -0.598 -10.067 2.263 273 2HD1 LEU 40 2HD1 LEU 40 -0.741 -8.495 1.438 274 3HD1 LEU 40 3HD1 LEU 40 0.828 -9.302 1.529 275 1HD2 LEU 40 2HD2 LEU 40 -0.974 -7.399 5.029 276 2HD2 LEU 40 3HD2 LEU 40 -1.775 -7.371 3.448 277 3HD2 LEU 40 1HD2 LEU 40 -1.728 -8.882 4.394 278 H ILE 41 H ILE 41 3.202 -11.437 3.671 279 HA ILE 41 HA ILE 41 4.653 -10.861 1.098 280 HB ILE 41 HB ILE 41 5.466 -12.639 2.733 281 1HG1 ILE 41 1HG1 ILE 41 5.776 -14.533 1.054 282 2HG1 ILE 41 2HG1 ILE 41 4.610 -13.792 -0.026 283 1HG2 ILE 41 3HG2 ILE 41 3.183 -13.556 3.489 284 2HG2 ILE 41 1HG2 ILE 41 2.985 -14.335 1.900 285 3HG2 ILE 41 2HG2 ILE 41 4.305 -14.823 2.980 286 1HD1 ILE 41 3HD1 ILE 41 7.296 -12.513 0.853 287 2HD1 ILE 41 1HD1 ILE 41 6.992 -13.348 -0.690 288 3HD1 ILE 41 2HD1 ILE 41 6.165 -11.817 -0.340 289 H MET 42 H MET 42 3.827 -10.857 -0.809 290 HA MET 42 HA MET 42 0.964 -11.780 -1.390 291 1HB MET 42 1HB MET 42 1.702 -9.405 -2.003 292 2HB MET 42 2HB MET 42 2.882 -10.071 -3.124 293 1HG MET 42 1HG MET 42 0.990 -11.105 -4.468 294 2HG MET 42 2HG MET 42 -0.184 -10.471 -3.292 295 1HE MET 42 1HE MET 42 -1.467 -9.203 -5.281 296 2HE MET 42 3HE MET 42 -0.661 -8.083 -6.420 297 3HE MET 42 2HE MET 42 -0.274 -9.829 -6.462 298 H GLU 43 H GLU 43 0.606 -13.474 -2.699 299 HA GLU 43 HA GLU 43 2.812 -15.380 -3.295 300 1HB GLU 43 1HB GLU 43 0.548 -16.070 -2.556 301 2HB GLU 43 2HB GLU 43 -0.200 -15.473 -4.040 302 1HG GLU 43 1HG GLU 43 1.113 -17.222 -5.351 303 2HG GLU 43 2HG GLU 43 1.904 -17.743 -3.872 304 HE2 GLU 43 HE2 GLU 43 -1.790 -18.975 -4.811 305 H GLY 44 H GLY 44 3.778 -15.723 -5.028 306 1HA GLY 44 1HA GLY 44 2.979 -14.793 -7.808 307 2HA GLY 44 2HA GLY 44 4.431 -14.008 -7.165 308 H LEU 45 H LEU 45 3.194 -16.753 -8.602 309 HA LEU 45 HA LEU 45 4.027 -18.948 -9.210 310 1HB LEU 45 1HB LEU 45 6.256 -18.639 -7.072 311 2HB LEU 45 2HB LEU 45 5.965 -20.054 -8.037 312 HG LEU 45 HG LEU 45 6.774 -17.352 -9.264 313 1HD1 LEU 45 3HD1 LEU 45 8.573 -18.203 -7.758 314 2HD1 LEU 45 1HD1 LEU 45 8.562 -19.777 -8.592 315 3HD1 LEU 45 2HD1 LEU 45 9.071 -18.304 -9.457 316 1HD2 LEU 45 3HD2 LEU 45 6.729 -20.180 -10.522 317 2HD2 LEU 45 1HD2 LEU 45 5.631 -18.837 -10.927 318 3HD2 LEU 45 2HD2 LEU 45 7.357 -18.705 -11.299 319 H SER 46 H SER 46 2.844 -20.530 -8.329 320 HA SER 46 HA SER 46 1.185 -19.986 -5.993 321 1HB SER 46 1HB SER 46 0.146 -22.205 -6.469 322 2HB SER 46 2HB SER 46 0.350 -21.271 -7.942 323 HG SER 46 HG SER 46 2.249 -22.486 -8.359 324 H PHE 47 H PHE 47 1.679 -20.179 -3.980 325 HA PHE 47 HA PHE 47 3.835 -22.131 -2.986 326 1HB PHE 47 1HB PHE 47 2.770 -19.561 -1.655 327 2HB PHE 47 2HB PHE 47 4.062 -20.567 -1.056 328 HD1 PHE 47 HD1 PHE 47 5.890 -21.014 -3.373 329 HD2 PHE 47 HD2 PHE 47 3.703 -17.478 -2.246 330 HE1 PHE 47 HE1 PHE 47 7.521 -19.611 -4.557 331 HE2 PHE 47 HE2 PHE 47 5.349 -16.097 -3.434 332 HZ PHE 47 HZ PHE 47 7.257 -17.156 -4.593 333 H ALA 48 H ALA 48 0.937 -20.592 -1.570 334 HA ALA 48 HA ALA 48 0.236 -23.161 -0.061 335 1HB ALA 48 3HB ALA 48 -1.039 -20.332 0.070 336 2HB ALA 48 1HB ALA 48 -1.461 -21.719 1.103 337 3HB ALA 48 2HB ALA 48 0.155 -20.998 1.212 338 HXT ALA 48 HO ALA 48 -2.564 -21.905 -2.779 No H/Q in entry = 338 Start of MODEL 4 Raw file had 348 H/Q atoms Start of MODEL 4 1 1H GLU 1 1H GLU 1 11.740 3.774 9.097 2 2H GLU 1 2H GLU 1 13.312 3.264 9.109 3 3H GLU 1 3H GLU 1 12.205 2.552 10.108 4 HA GLU 1 HA GLU 1 11.902 4.595 11.376 5 1HB GLU 1 1HB GLU 1 14.854 3.668 11.034 6 2HB GLU 1 2HB GLU 1 14.313 4.746 12.311 7 1HG GLU 1 1HG GLU 1 12.696 2.952 13.139 8 2HG GLU 1 2HG GLU 1 13.362 1.837 11.955 9 HE1 GLU 1 HE2 GLU 1 16.526 1.601 13.542 10 H ASP 2 H ASP 2 12.347 6.690 11.665 11 HA ASP 2 HA ASP 2 13.001 8.926 11.404 12 1HB ASP 2 1HB ASP 2 15.361 7.853 11.123 13 2HB ASP 2 2HB ASP 2 15.162 7.932 9.384 14 HD2 ASP 2 HD2 ASP 2 16.186 9.426 8.642 15 H ASN 3 H ASN 3 11.635 10.153 10.453 16 HA ASN 3 HA ASN 3 10.367 11.433 8.933 17 1HB ASN 3 1HB ASN 3 12.316 10.325 6.820 18 2HB ASN 3 2HB ASN 3 11.263 11.680 6.510 19 1HD2 ASN 3 1HD2 ASN 3 13.331 14.105 8.258 20 2HD2 ASN 3 2HD2 ASN 3 11.592 13.676 7.862 21 H CYS 4 H CYS 4 10.062 8.597 9.181 22 HA CYS 4 HA CYS 4 7.729 8.117 7.167 23 1HB CYS 4 1HB CYS 4 8.350 5.938 6.965 24 2HB CYS 4 2HB CYS 4 9.498 6.869 6.133 25 H ILE 5 H ILE 5 6.567 6.020 7.716 26 HA ILE 5 HA ILE 5 5.959 5.979 10.789 27 HB ILE 5 HB ILE 5 3.799 5.226 8.699 28 1HG1 ILE 5 1HG1 ILE 5 4.069 7.729 10.372 29 2HG1 ILE 5 2HG1 ILE 5 4.383 7.645 8.650 30 1HG2 ILE 5 2HG2 ILE 5 3.600 3.980 10.880 31 2HG2 ILE 5 3HG2 ILE 5 3.551 5.527 11.767 32 3HG2 ILE 5 1HG2 ILE 5 2.282 5.074 10.620 33 1HD1 ILE 5 2HD1 ILE 5 2.056 7.012 8.188 34 2HD1 ILE 5 3HD1 ILE 5 1.699 7.086 9.944 35 3HD1 ILE 5 1HD1 ILE 5 2.152 8.556 9.080 36 H ALA 6 H ALA 6 7.364 4.322 11.250 37 HA ALA 6 HA ALA 6 7.742 2.013 9.304 38 1HB ALA 6 2HB ALA 6 9.706 3.009 10.619 39 2HB ALA 6 3HB ALA 6 8.970 2.464 12.153 40 3HB ALA 6 1HB ALA 6 9.531 1.276 10.948 41 H GLU 7 H GLU 7 5.363 2.532 11.024 42 HA GLU 7 HA GLU 7 4.848 -0.084 12.496 43 1HB GLU 7 1HB GLU 7 3.488 2.661 12.608 44 2HB GLU 7 2HB GLU 7 3.036 1.320 13.631 45 1HG GLU 7 1HG GLU 7 5.279 1.320 14.740 46 2HG GLU 7 2HG GLU 7 5.806 2.663 13.729 47 HE1 GLU 7 HE2 GLU 7 3.866 5.098 15.291 48 H ASP 8 H ASP 8 3.047 -0.964 12.810 49 HA ASP 8 HA ASP 8 0.981 -1.038 10.539 50 1HB ASP 8 1HB ASP 8 1.250 -3.264 12.553 51 2HB ASP 8 2HB ASP 8 0.335 -3.242 11.070 52 HD2 ASP 8 HD2 ASP 8 2.917 -4.427 12.342 53 H TYR 9 H TYR 9 -0.617 -0.276 11.238 54 HA TYR 9 HA TYR 9 -2.209 1.234 12.353 55 1HB TYR 9 1HB TYR 9 -1.641 -0.619 14.798 56 2HB TYR 9 2HB TYR 9 -2.964 0.504 14.661 57 HD1 TYR 9 HD1 TYR 9 -4.660 0.230 12.652 58 HD2 TYR 9 HD2 TYR 9 -1.893 -2.860 13.798 59 HE1 TYR 9 HE1 TYR 9 -5.885 -1.392 11.271 60 HE2 TYR 9 HE2 TYR 9 -3.127 -4.469 12.416 61 HH TYR 9 HH TYR 9 -5.987 -3.478 10.532 62 H GLY 10 H GLY 10 0.442 2.097 12.128 63 1HA GLY 10 1HA GLY 10 1.012 3.954 14.477 64 2HA GLY 10 2HA GLY 10 1.884 3.998 13.047 65 H LYS 11 H LYS 11 0.715 5.946 14.286 66 HA LYS 11 HA LYS 11 -1.828 6.854 12.928 67 1HB LYS 11 1HB LYS 11 -1.406 9.180 13.950 68 2HB LYS 11 2HB LYS 11 -1.745 7.825 14.951 69 1HG LYS 11 1HG LYS 11 0.701 7.700 15.648 70 2HG LYS 11 2HG LYS 11 1.096 9.019 14.558 71 1HD LYS 11 1HD LYS 11 -0.846 9.217 16.951 72 2HD LYS 11 2HD LYS 11 0.851 9.627 17.038 73 1HE LYS 11 1HE LYS 11 -1.203 11.096 15.243 74 2HE LYS 11 2HE LYS 11 -0.677 11.626 16.835 75 1HZ LYS 11 1HZ LYS 11 1.571 11.833 16.013 76 2HZ LYS 11 2HZ LYS 11 0.539 12.760 15.149 77 H CYS 12 H CYS 12 -2.018 7.686 11.271 78 HA CYS 12 HA CYS 12 0.121 9.075 9.533 79 1HB CYS 12 1HB CYS 12 -0.546 7.675 7.547 80 2HB CYS 12 2HB CYS 12 -0.046 6.615 8.846 81 H THR 13 H THR 13 -0.939 9.772 7.454 82 HA THR 13 HA THR 13 -3.899 10.492 7.692 83 HB THR 13 HB THR 13 -3.886 12.750 7.682 84 HG1 THR 13 HG1 THR 13 -2.344 14.057 6.653 85 1HG2 THR 13 2HG2 THR 13 -2.268 12.478 9.681 86 2HG2 THR 13 3HG2 THR 13 -0.886 12.648 8.561 87 3HG2 THR 13 1HG2 THR 13 -1.991 14.010 8.819 88 H TRP 14 H TRP 14 -4.815 10.921 5.809 89 HA TRP 14 HA TRP 14 -3.499 9.910 3.221 90 1HB TRP 14 1HB TRP 14 -6.418 10.717 3.830 91 2HB TRP 14 2HB TRP 14 -5.819 10.335 2.232 92 HD1 TRP 14 HD1 TRP 14 -4.311 7.874 4.818 93 HE1 TRP 14 HE1 TRP 14 -5.467 5.526 4.689 94 HE3 TRP 14 HE3 TRP 14 -8.230 9.321 1.866 95 HZ2 TRP 14 HZ2 TRP 14 -7.837 4.577 3.422 96 HZ3 TRP 14 HZ3 TRP 14 -9.930 7.635 1.248 97 HH2 TRP 14 HH2 TRP 14 -9.736 5.302 2.012 98 H GLY 15 H GLY 15 -2.105 11.397 2.747 99 1HA GLY 15 1HA GLY 15 -1.462 13.530 1.554 100 2HA GLY 15 2HA GLY 15 -2.821 14.361 2.311 101 H GLY 16 H GLY 16 -0.027 12.399 3.205 102 1HA GLY 16 1HA GLY 16 1.114 14.140 5.446 103 2HA GLY 16 2HA GLY 16 0.098 12.836 5.962 104 H THR 17 H THR 17 1.941 12.173 6.918 105 HA THR 17 HA THR 17 4.013 10.647 5.299 106 HB THR 17 HB THR 17 3.630 9.769 8.220 107 HG1 THR 17 HG1 THR 17 4.905 12.176 7.339 108 1HG2 THR 17 3HG2 THR 17 5.420 8.720 6.787 109 2HG2 THR 17 1HG2 THR 17 6.173 10.294 6.517 110 3HG2 THR 17 2HG2 THR 17 6.098 9.594 8.150 111 H LYS 18 H LYS 18 3.935 8.648 4.866 112 HA LYS 18 HA LYS 18 1.592 6.723 5.475 113 1HB LYS 18 1HB LYS 18 3.344 6.264 3.072 114 2HB LYS 18 2HB LYS 18 1.792 5.636 3.431 115 1HG LYS 18 1HG LYS 18 2.279 8.521 2.496 116 2HG LYS 18 2HG LYS 18 1.757 7.196 1.485 117 1HD LYS 18 1HD LYS 18 0.130 8.324 3.859 118 2HD LYS 18 2HD LYS 18 -0.072 8.784 2.174 119 1HE LYS 18 1HE LYS 18 -0.648 6.346 1.594 120 2HE LYS 18 2HE LYS 18 -0.559 5.947 3.316 121 1HZ LYS 18 1HZ LYS 18 -2.377 7.962 2.120 122 2HZ LYS 18 2HZ LYS 18 -2.292 7.610 3.714 123 H CYS 19 H CYS 19 2.579 4.573 5.001 124 HA CYS 19 HA CYS 19 4.598 4.323 7.228 125 1HB CYS 19 1HB CYS 19 2.759 2.263 6.007 126 2HB CYS 19 2HB CYS 19 4.249 1.646 6.743 127 H CYS 20 H CYS 20 6.348 3.460 7.191 128 HA CYS 20 HA CYS 20 8.145 4.615 5.717 129 1HB CYS 20 1HB CYS 20 8.391 3.479 7.988 130 2HB CYS 20 2HB CYS 20 8.922 1.995 7.193 131 H ARG 21 H ARG 21 7.402 1.202 5.330 132 HA ARG 21 HA ARG 21 9.515 0.693 3.181 133 1HB ARG 21 1HB ARG 21 7.547 -1.255 4.602 134 2HB ARG 21 2HB ARG 21 8.810 -1.782 3.512 135 1HG ARG 21 1HG ARG 21 10.599 -1.216 5.052 136 2HG ARG 21 2HG ARG 21 9.518 -0.315 6.114 137 1HD ARG 21 1HD ARG 21 8.192 -2.472 6.572 138 2HD ARG 21 2HD ARG 21 9.375 -3.358 5.620 139 1HH1 ARG 21 2HH2 ARG 21 8.193 -1.348 8.385 140 2HH1 ARG 21 1HH2 ARG 21 8.915 -1.264 10.070 141 1HH2 ARG 21 1HH1 ARG 21 11.783 -2.941 9.152 142 2HH2 ARG 21 2HH1 ARG 21 10.820 -2.108 10.473 143 H GLY 22 H GLY 22 7.234 2.131 2.802 144 1HA GLY 22 1HA GLY 22 5.759 2.784 0.871 145 2HA GLY 22 2HA GLY 22 6.330 1.382 0.007 146 H ARG 23 H ARG 23 4.696 1.899 2.984 147 HA ARG 23 HA ARG 23 2.680 -0.316 2.384 148 1HB ARG 23 1HB ARG 23 3.957 0.756 4.912 149 2HB ARG 23 2HB ARG 23 2.520 -0.218 5.069 150 1HG ARG 23 1HG ARG 23 5.194 -1.082 3.794 151 2HG ARG 23 2HG ARG 23 4.748 -1.297 5.466 152 1HD ARG 23 1HD ARG 23 4.417 -3.437 4.432 153 2HD ARG 23 2HD ARG 23 2.834 -2.812 4.849 154 1HH1 ARG 23 2HH2 ARG 23 5.704 -2.769 2.441 155 2HH1 ARG 23 1HH2 ARG 23 5.595 -3.032 0.628 156 1HH2 ARG 23 1HH1 ARG 23 2.151 -3.214 0.651 157 2HH2 ARG 23 2HH1 ARG 23 3.706 -3.269 -0.320 158 HA PRO 24 HA PRO 24 -0.466 2.984 2.465 159 1HB PRO 24 1HB PRO 24 -2.734 1.476 1.974 160 2HB PRO 24 2HB PRO 24 -1.436 1.631 0.781 161 1HG PRO 24 1HG PRO 24 -1.868 -0.663 2.769 162 2HG PRO 24 2HG PRO 24 -1.618 -0.782 1.010 163 1HD PRO 24 1HD PRO 24 0.463 -1.077 2.821 164 2HD PRO 24 2HD PRO 24 0.724 -0.343 1.209 165 H CYS 25 H CYS 25 -2.594 3.465 3.420 166 HA CYS 25 HA CYS 25 -2.745 2.644 6.376 167 1HB CYS 25 1HB CYS 25 -2.477 5.351 5.157 168 2HB CYS 25 2HB CYS 25 -3.908 5.225 6.214 169 H ARG 26 H ARG 26 -4.673 2.583 7.276 170 HA ARG 26 HA ARG 26 -7.225 2.598 5.631 171 1HB ARG 26 1HB ARG 26 -6.480 0.176 6.057 172 2HB ARG 26 2HB ARG 26 -6.588 0.469 7.784 173 1HG ARG 26 1HG ARG 26 -9.083 1.073 7.422 174 2HG ARG 26 2HG ARG 26 -8.908 0.603 5.738 175 1HD ARG 26 1HD ARG 26 -8.500 -1.210 8.211 176 2HD ARG 26 2HD ARG 26 -9.913 -1.192 7.176 177 1HH1 ARG 26 2HH2 ARG 26 -7.331 -2.653 8.543 178 2HH1 ARG 26 1HH2 ARG 26 -6.332 -4.070 7.942 179 1HH2 ARG 26 1HH1 ARG 26 -7.288 -3.649 4.663 180 2HH2 ARG 26 2HH1 ARG 26 -6.312 -4.594 5.896 181 H CYS 27 H CYS 27 -8.391 4.229 6.580 182 HA CYS 27 HA CYS 27 -7.241 5.488 8.892 183 1HB CYS 27 1HB CYS 27 -9.975 6.193 7.677 184 2HB CYS 27 2HB CYS 27 -9.042 7.223 8.703 185 H SER 28 H SER 28 -8.590 6.311 10.728 186 HA SER 28 HA SER 28 -9.562 4.121 12.475 187 1HB SER 28 1HB SER 28 -8.179 6.355 12.977 188 2HB SER 28 2HB SER 28 -9.773 7.144 13.030 189 HG SER 28 HG SER 28 -8.938 4.882 14.519 190 H MET 29 H MET 29 -11.328 5.271 13.939 191 HA MET 29 HA MET 29 -13.795 3.969 12.894 192 1HB MET 29 1HB MET 29 -14.701 4.406 15.136 193 2HB MET 29 2HB MET 29 -13.035 3.870 15.243 194 1HG MET 29 1HG MET 29 -12.315 6.262 15.754 195 2HG MET 29 2HG MET 29 -14.039 6.691 15.837 196 1HE MET 29 3HE MET 29 -13.620 7.525 18.367 197 2HE MET 29 2HE MET 29 -12.926 6.477 19.640 198 3HE MET 29 1HE MET 29 -11.905 7.012 18.272 199 H ILE 30 H ILE 30 -13.061 7.208 13.655 200 HA ILE 30 HA ILE 30 -15.720 8.401 12.719 201 HB ILE 30 HB ILE 30 -14.486 10.718 12.927 202 1HG1 ILE 30 1HG1 ILE 30 -12.270 9.102 14.362 203 2HG1 ILE 30 2HG1 ILE 30 -12.093 9.759 12.749 204 1HG2 ILE 30 3HG2 ILE 30 -15.997 9.669 14.712 205 2HG2 ILE 30 1HG2 ILE 30 -14.575 8.903 15.460 206 3HG2 ILE 30 2HG2 ILE 30 -14.729 10.673 15.421 207 1HD1 ILE 30 3HD1 ILE 30 -12.470 12.107 13.628 208 2HD1 ILE 30 1HD1 ILE 30 -12.515 11.444 15.284 209 3HD1 ILE 30 2HD1 ILE 30 -11.039 11.296 14.306 210 H GLY 31 H GLY 31 -12.424 8.308 11.388 211 1HA GLY 31 1HA GLY 31 -12.507 7.790 8.736 212 2HA GLY 31 2HA GLY 31 -13.494 9.238 8.639 213 H THR 32 H THR 32 -12.032 10.732 10.592 214 HA THR 32 HA THR 32 -9.538 11.511 8.963 215 HB THR 32 HB THR 32 -9.445 13.569 10.387 216 HG1 THR 32 HG1 THR 32 -11.334 14.082 11.582 217 1HG2 THR 32 2HG2 THR 32 -10.657 13.678 8.158 218 2HG2 THR 32 3HG2 THR 32 -12.192 13.252 8.960 219 3HG2 THR 32 1HG2 THR 32 -11.380 14.787 9.344 220 H ASN 33 H ASN 33 -7.626 11.795 10.032 221 HA ASN 33 HA ASN 33 -5.764 11.293 11.424 222 1HB ASN 33 1HB ASN 33 -7.847 10.633 13.651 223 2HB ASN 33 2HB ASN 33 -6.134 10.525 13.850 224 1HD2 ASN 33 1HD2 ASN 33 -5.706 14.097 14.233 225 2HD2 ASN 33 2HD2 ASN 33 -4.883 12.489 13.914 226 H CYS 34 H CYS 34 -6.000 9.776 9.636 227 HA CYS 34 HA CYS 34 -6.892 7.050 9.908 228 1HB CYS 34 1HB CYS 34 -4.577 8.008 8.132 229 2HB CYS 34 2HB CYS 34 -5.512 6.550 7.873 230 H GLU 35 H GLU 35 -5.473 5.053 9.771 231 HA GLU 35 HA GLU 35 -2.686 5.347 11.012 232 1HB GLU 35 1HB GLU 35 -3.523 2.995 12.389 233 2HB GLU 35 2HB GLU 35 -3.081 4.526 13.003 234 1HG GLU 35 1HG GLU 35 -4.969 4.156 14.179 235 2HG GLU 35 2HG GLU 35 -5.559 5.256 12.957 236 HE2 GLU 35 HE2 GLU 35 -6.968 1.513 13.342 237 H CYS 36 H CYS 36 -1.440 3.361 10.932 238 HA CYS 36 HA CYS 36 -1.361 2.523 8.076 239 1HB CYS 36 1HB CYS 36 0.527 2.193 10.533 240 2HB CYS 36 2HB CYS 36 0.838 1.188 9.220 241 H THR 37 H THR 37 -1.113 0.327 7.321 242 HA THR 37 HA THR 37 -2.485 -1.818 9.039 243 HB THR 37 HB THR 37 -4.236 -0.966 7.714 244 HG1 THR 37 HG1 THR 37 -3.198 -3.292 6.481 245 1HG2 THR 37 3HG2 THR 37 -2.529 -1.425 5.128 246 2HG2 THR 37 1HG2 THR 37 -4.263 -1.021 5.145 247 3HG2 THR 37 2HG2 THR 37 -3.086 0.156 5.738 248 HA PRO 38 HA PRO 38 1.012 -4.298 7.422 249 1HB PRO 38 1HB PRO 38 0.263 -6.786 8.436 250 2HB PRO 38 2HB PRO 38 0.900 -5.479 9.429 251 1HG PRO 38 1HG PRO 38 -1.996 -6.324 9.083 252 2HG PRO 38 2HG PRO 38 -1.165 -5.823 10.574 253 1HD PRO 38 1HD PRO 38 -2.804 -4.129 9.031 254 2HD PRO 38 2HD PRO 38 -1.565 -3.499 10.081 255 H ARG 39 H ARG 39 1.304 -4.890 5.416 256 HA ARG 39 HA ARG 39 -0.793 -6.606 3.931 257 1HB ARG 39 1HB ARG 39 0.970 -4.389 2.707 258 2HB ARG 39 2HB ARG 39 -0.094 -5.455 1.821 259 1HG ARG 39 1HG ARG 39 -0.961 -3.312 3.856 260 2HG ARG 39 2HG ARG 39 -1.006 -3.178 2.106 261 1HD ARG 39 1HD ARG 39 -2.717 -5.062 1.985 262 2HD ARG 39 2HD ARG 39 -2.670 -5.202 3.735 263 1HH1 ARG 39 2HH2 ARG 39 -3.141 -3.593 0.570 264 2HH1 ARG 39 1HH2 ARG 39 -4.342 -2.277 0.128 265 1HH2 ARG 39 1HH1 ARG 39 -5.252 -1.694 3.396 266 2HH2 ARG 39 2HH1 ARG 39 -5.454 -1.277 1.621 267 H LEU 40 H LEU 40 2.410 -5.733 2.707 268 HA LEU 40 HA LEU 40 3.610 -8.360 3.715 269 1HB LEU 40 1HB LEU 40 3.694 -7.536 0.724 270 2HB LEU 40 2HB LEU 40 4.732 -8.709 1.486 271 HG LEU 40 HG LEU 40 2.423 -9.907 2.213 272 1HD1 LEU 40 2HD1 LEU 40 0.857 -8.186 1.212 273 2HD1 LEU 40 3HD1 LEU 40 1.584 -8.441 -0.387 274 3HD1 LEU 40 1HD1 LEU 40 0.680 -9.751 0.412 275 1HD2 LEU 40 2HD2 LEU 40 4.215 -10.962 0.838 276 2HD2 LEU 40 3HD2 LEU 40 2.612 -11.357 0.193 277 3HD2 LEU 40 1HD2 LEU 40 3.621 -10.134 -0.622 278 H ILE 41 H ILE 41 5.037 -7.345 5.019 279 HA ILE 41 HA ILE 41 6.324 -4.741 4.393 280 HB ILE 41 HB ILE 41 7.748 -5.217 6.536 281 1HG1 ILE 41 1HG1 ILE 41 5.844 -7.612 6.987 282 2HG1 ILE 41 2HG1 ILE 41 7.480 -7.814 6.397 283 1HG2 ILE 41 2HG2 ILE 41 5.596 -3.875 6.515 284 2HG2 ILE 41 3HG2 ILE 41 4.639 -5.357 6.758 285 3HG2 ILE 41 1HG2 ILE 41 5.748 -4.778 8.023 286 1HD1 ILE 41 3HD1 ILE 41 8.423 -6.720 8.463 287 2HD1 ILE 41 1HD1 ILE 41 6.770 -6.567 9.120 288 3HD1 ILE 41 2HD1 ILE 41 7.462 -8.175 8.816 289 H MET 42 H MET 42 8.172 -4.319 3.506 290 HA MET 42 HA MET 42 9.715 -6.513 2.102 291 1HB MET 42 1HB MET 42 9.765 -3.426 1.852 292 2HB MET 42 2HB MET 42 10.760 -4.508 0.894 293 1HG MET 42 1HG MET 42 8.764 -5.529 -0.187 294 2HG MET 42 2HG MET 42 7.680 -4.610 0.869 295 1HE MET 42 2HE MET 42 10.876 -3.912 -1.525 296 2HE MET 42 1HE MET 42 9.545 -4.602 -2.507 297 3HE MET 42 3HE MET 42 10.040 -2.898 -2.738 298 H GLU 43 H GLU 43 10.845 -3.537 3.687 299 HA GLU 43 HA GLU 43 12.531 -3.026 5.251 300 1HB GLU 43 1HB GLU 43 11.582 -5.158 6.396 301 2HB GLU 43 2HB GLU 43 12.958 -6.068 5.806 302 1HG GLU 43 1HG GLU 43 12.987 -3.593 7.673 303 2HG GLU 43 2HG GLU 43 13.058 -5.256 8.210 304 HE1 GLU 43 HE2 GLU 43 16.396 -5.782 7.237 305 H GLY 44 H GLY 44 14.425 -2.532 4.934 306 1HA GLY 44 1HA GLY 44 16.521 -4.095 3.359 307 2HA GLY 44 2HA GLY 44 16.084 -2.536 2.655 308 H LEU 45 H LEU 45 16.471 -0.641 3.914 309 HA LEU 45 HA LEU 45 18.032 -0.951 6.542 310 1HB LEU 45 1HB LEU 45 19.362 0.141 4.576 311 2HB LEU 45 2HB LEU 45 18.264 1.488 4.660 312 HG LEU 45 HG LEU 45 20.379 1.936 5.754 313 1HD1 LEU 45 1HD1 LEU 45 18.384 3.075 6.768 314 2HD1 LEU 45 2HD1 LEU 45 18.287 1.797 8.006 315 3HD1 LEU 45 3HD1 LEU 45 19.713 2.855 7.925 316 1HD2 LEU 45 3HD2 LEU 45 21.021 -0.401 6.426 317 2HD2 LEU 45 1HD2 LEU 45 21.282 0.783 7.722 318 3HD2 LEU 45 2HD2 LEU 45 19.886 -0.314 7.797 319 H SER 46 H SER 46 16.094 -1.160 7.561 320 HA SER 46 HA SER 46 14.579 1.407 8.137 321 1HB SER 46 1HB SER 46 13.242 0.260 6.313 322 2HB SER 46 2HB SER 46 13.117 -1.203 7.291 323 HG SER 46 HG SER 46 11.332 0.189 7.480 324 H PHE 47 H PHE 47 14.014 -2.007 8.960 325 HA PHE 47 HA PHE 47 14.268 -3.317 10.944 326 1HB PHE 47 1HB PHE 47 16.507 -1.232 11.544 327 2HB PHE 47 2HB PHE 47 16.257 -2.693 12.447 328 HD1 PHE 47 HD2 PHE 47 16.441 -4.992 11.256 329 HD2 PHE 47 HD1 PHE 47 17.820 -1.331 9.459 330 HE1 PHE 47 HE2 PHE 47 17.859 -6.274 9.708 331 HE2 PHE 47 HE1 PHE 47 19.236 -2.635 7.923 332 HZ PHE 47 HZ PHE 47 19.255 -5.100 8.039 333 H ALA 48 H ALA 48 12.321 -2.968 11.859 334 HA ALA 48 HA ALA 48 12.220 -1.304 14.397 335 1HB ALA 48 3HB ALA 48 10.128 -0.933 12.122 336 2HB ALA 48 1HB ALA 48 10.031 -0.228 13.753 337 3HB ALA 48 2HB ALA 48 11.323 0.277 12.649 338 HXT ALA 48 HO ALA 48 9.491 -4.199 13.422 No H/Q in entry = 338 Start of MODEL 5 Raw file had 348 H/Q atoms Start of MODEL 5 1 1H GLU 1 2H GLU 1 16.015 12.478 9.983 2 2H GLU 1 3H GLU 1 14.607 13.007 10.668 3 3H GLU 1 1H GLU 1 16.058 13.580 11.213 4 HA GLU 1 HA GLU 1 16.698 11.377 12.035 5 1HB GLU 1 1HB GLU 1 15.466 13.105 13.479 6 2HB GLU 1 2HB GLU 1 13.928 12.381 13.030 7 1HG GLU 1 1HG GLU 1 14.743 10.173 14.112 8 2HG GLU 1 2HG GLU 1 16.218 11.002 14.594 9 HE1 GLU 1 HE2 GLU 1 12.690 11.637 16.477 10 H ASP 2 H ASP 2 13.170 11.213 11.522 11 HA ASP 2 HA ASP 2 13.484 8.362 10.365 12 1HB ASP 2 1HB ASP 2 11.153 9.578 12.002 13 2HB ASP 2 2HB ASP 2 11.085 8.030 11.189 14 HD2 ASP 2 HD2 ASP 2 11.987 9.656 13.845 15 H ASN 3 H ASN 3 10.974 10.887 10.292 16 HA ASN 3 HA ASN 3 9.671 11.884 8.577 17 1HB ASN 3 1HB ASN 3 11.914 10.904 6.701 18 2HB ASN 3 2HB ASN 3 10.722 12.081 6.214 19 1HD2 ASN 3 1HD2 ASN 3 12.368 14.886 7.800 20 2HD2 ASN 3 2HD2 ASN 3 10.763 14.230 7.200 21 H CYS 4 H CYS 4 9.753 9.043 9.034 22 HA CYS 4 HA CYS 4 7.554 8.187 7.009 23 1HB CYS 4 1HB CYS 4 8.365 6.087 6.892 24 2HB CYS 4 2HB CYS 4 9.454 7.046 6.039 25 H ILE 5 H ILE 5 6.542 6.099 7.653 26 HA ILE 5 HA ILE 5 5.961 6.115 10.737 27 HB ILE 5 HB ILE 5 3.812 5.295 8.662 28 1HG1 ILE 5 1HG1 ILE 5 4.111 7.810 10.312 29 2HG1 ILE 5 2HG1 ILE 5 4.340 7.701 8.577 30 1HG2 ILE 5 2HG2 ILE 5 3.617 4.041 10.851 31 2HG2 ILE 5 3HG2 ILE 5 3.554 5.583 11.740 32 3HG2 ILE 5 1HG2 ILE 5 2.288 5.119 10.595 33 1HD1 ILE 5 2HD1 ILE 5 1.993 7.030 8.246 34 2HD1 ILE 5 3HD1 ILE 5 1.731 7.179 10.014 35 3HD1 ILE 5 1HD1 ILE 5 2.123 8.613 9.066 36 H ALA 6 H ALA 6 7.355 4.478 11.276 37 HA ALA 6 HA ALA 6 7.831 2.174 9.368 38 1HB ALA 6 2HB ALA 6 9.732 3.186 10.766 39 2HB ALA 6 3HB ALA 6 8.925 2.666 12.272 40 3HB ALA 6 1HB ALA 6 9.559 1.460 11.126 41 H GLU 7 H GLU 7 5.389 2.643 11.051 42 HA GLU 7 HA GLU 7 4.868 -0.024 12.433 43 1HB GLU 7 2HB GLU 7 3.593 2.752 12.635 44 2HB GLU 7 1HB GLU 7 2.974 1.371 13.514 45 1HG GLU 7 1HG GLU 7 5.135 1.123 14.764 46 2HG GLU 7 2HG GLU 7 5.804 2.509 13.904 47 HE1 GLU 7 HE2 GLU 7 3.064 2.972 16.848 48 H ASP 8 H ASP 8 3.131 -0.998 12.638 49 HA ASP 8 HA ASP 8 1.110 -0.998 10.334 50 1HB ASP 8 1HB ASP 8 1.420 -3.285 12.283 51 2HB ASP 8 2HB ASP 8 0.456 -3.235 10.832 52 HD1 ASP 8 HD2 ASP 8 1.745 -2.417 8.948 53 H TYR 9 H TYR 9 -0.551 -0.327 11.026 54 HA TYR 9 HA TYR 9 -2.213 1.104 12.172 55 1HB TYR 9 1HB TYR 9 -1.617 -0.801 14.569 56 2HB TYR 9 2HB TYR 9 -2.988 0.263 14.423 57 HD1 TYR 9 HD1 TYR 9 -4.635 -0.057 12.384 58 HD2 TYR 9 HD2 TYR 9 -1.709 -3.016 13.484 59 HE1 TYR 9 HE1 TYR 9 -5.706 -1.690 10.888 60 HE2 TYR 9 HE2 TYR 9 -2.791 -4.633 11.990 61 HH TYR 9 HH TYR 9 -4.412 -4.988 10.518 62 H GLY 10 H GLY 10 0.477 2.004 12.053 63 1HA GLY 10 1HA GLY 10 1.053 3.782 14.444 64 2HA GLY 10 2HA GLY 10 1.854 3.903 12.980 65 H LYS 11 H LYS 11 0.734 5.801 14.316 66 HA LYS 11 HA LYS 11 -1.863 6.688 13.036 67 1HB LYS 11 1HB LYS 11 -0.087 8.636 14.540 68 2HB LYS 11 2HB LYS 11 -1.762 8.831 14.177 69 1HG LYS 11 1HG LYS 11 -0.685 6.762 16.182 70 2HG LYS 11 2HG LYS 11 -1.445 8.299 16.567 71 1HD LYS 11 1HD LYS 11 -3.602 7.507 15.426 72 2HD LYS 11 2HD LYS 11 -2.826 5.971 15.085 73 1HE LYS 11 1HE LYS 11 -4.186 5.587 17.006 74 2HE LYS 11 2HE LYS 11 -2.522 5.558 17.584 75 1HZ LYS 11 1HZ LYS 11 -3.980 6.827 19.021 76 2HZ LYS 11 2HZ LYS 11 -4.426 7.831 17.811 77 H CYS 12 H CYS 12 -2.051 7.683 11.461 78 HA CYS 12 HA CYS 12 0.105 9.038 9.710 79 1HB CYS 12 1HB CYS 12 -0.412 7.584 7.784 80 2HB CYS 12 2HB CYS 12 -0.067 6.529 9.137 81 H THR 13 H THR 13 -0.977 9.584 7.574 82 HA THR 13 HA THR 13 -3.806 10.734 7.934 83 HB THR 13 HB THR 13 -2.454 12.852 6.561 84 HG1 THR 13 HG1 THR 13 -0.965 12.085 8.885 85 1HG2 THR 13 2HG2 THR 13 -4.202 13.221 8.262 86 2HG2 THR 13 3HG2 THR 13 -3.044 12.781 9.572 87 3HG2 THR 13 1HG2 THR 13 -2.766 14.229 8.563 88 H TRP 14 H TRP 14 -4.781 11.303 6.149 89 HA TRP 14 HA TRP 14 -3.948 10.047 3.452 90 1HB TRP 14 1HB TRP 14 -6.737 10.882 4.472 91 2HB TRP 14 2HB TRP 14 -6.373 10.629 2.779 92 HD1 TRP 14 HD1 TRP 14 -4.746 8.038 5.262 93 HE1 TRP 14 HE1 TRP 14 -5.864 5.683 4.992 94 HE3 TRP 14 HE3 TRP 14 -8.556 9.551 2.199 95 HZ2 TRP 14 HZ2 TRP 14 -8.152 4.751 3.556 96 HZ3 TRP 14 HZ3 TRP 14 -10.182 7.865 1.413 97 HH2 TRP 14 HH2 TRP 14 -9.983 5.504 2.082 98 H GLY 15 H GLY 15 -2.608 11.482 2.778 99 1HA GLY 15 1HA GLY 15 -1.889 13.626 1.697 100 2HA GLY 15 2HA GLY 15 -3.223 14.487 2.501 101 H GLY 16 H GLY 16 -0.369 12.515 3.140 102 1HA GLY 16 1HA GLY 16 0.417 13.871 5.833 103 2HA GLY 16 2HA GLY 16 -0.329 12.336 5.776 104 H THR 17 H THR 17 1.534 11.882 6.918 105 HA THR 17 HA THR 17 3.738 10.671 5.167 106 HB THR 17 HB THR 17 3.532 9.804 8.115 107 HG1 THR 17 HG1 THR 17 4.832 11.636 8.585 108 1HG2 THR 17 3HG2 THR 17 5.275 8.749 6.655 109 2HG2 THR 17 1HG2 THR 17 5.973 10.324 6.270 110 3HG2 THR 17 2HG2 THR 17 5.995 9.702 7.937 111 H LYS 18 H LYS 18 3.798 8.591 4.785 112 HA LYS 18 HA LYS 18 1.578 6.586 5.572 113 1HB LYS 18 1HB LYS 18 3.129 6.269 2.998 114 2HB LYS 18 2HB LYS 18 1.758 5.404 3.534 115 1HG LYS 18 1HG LYS 18 1.516 8.348 2.686 116 2HG LYS 18 2HG LYS 18 1.254 6.962 1.638 117 1HD LYS 18 1HD LYS 18 -0.560 6.105 3.173 118 2HD LYS 18 2HD LYS 18 -0.351 7.515 4.219 119 1HE LYS 18 1HE LYS 18 -1.046 9.055 2.368 120 2HE LYS 18 2HE LYS 18 -1.127 7.703 1.225 121 1HZ LYS 18 1HZ LYS 18 -2.874 6.721 2.543 122 2HZ LYS 18 2HZ LYS 18 -3.286 8.233 2.077 123 H CYS 19 H CYS 19 2.617 4.498 4.999 124 HA CYS 19 HA CYS 19 4.637 4.360 7.214 125 1HB CYS 19 1HB CYS 19 2.828 2.248 6.040 126 2HB CYS 19 2HB CYS 19 4.300 1.662 6.844 127 H CYS 20 H CYS 20 6.416 3.579 7.234 128 HA CYS 20 HA CYS 20 8.194 4.693 5.715 129 1HB CYS 20 1HB CYS 20 8.452 3.728 8.065 130 2HB CYS 20 2HB CYS 20 9.057 2.221 7.379 131 H ARG 21 H ARG 21 7.740 1.176 5.612 132 HA ARG 21 HA ARG 21 9.724 0.793 3.307 133 1HB ARG 21 1HB ARG 21 9.751 -0.599 5.610 134 2HB ARG 21 2HB ARG 21 8.327 -1.427 4.993 135 1HG ARG 21 1HG ARG 21 9.748 -2.223 3.005 136 2HG ARG 21 2HG ARG 21 11.119 -1.329 3.660 137 1HD ARG 21 1HD ARG 21 11.015 -2.760 5.782 138 2HD ARG 21 2HD ARG 21 9.654 -3.646 5.096 139 1HH1 ARG 21 2HH2 ARG 21 13.092 -2.541 5.336 140 2HH1 ARG 21 1HH2 ARG 21 14.574 -3.408 4.689 141 1HH2 ARG 21 1HH1 ARG 21 12.715 -5.643 2.831 142 2HH2 ARG 21 2HH1 ARG 21 14.371 -5.054 3.357 143 H GLY 22 H GLY 22 7.285 1.879 3.006 144 1HA GLY 22 1HA GLY 22 5.864 2.155 0.953 145 2HA GLY 22 2HA GLY 22 6.509 0.655 0.348 146 H ARG 23 H ARG 23 4.709 1.639 3.070 147 HA ARG 23 HA ARG 23 2.612 -0.574 2.663 148 1HB ARG 23 1HB ARG 23 3.958 0.589 5.113 149 2HB ARG 23 2HB ARG 23 2.376 -0.124 5.330 150 1HG ARG 23 1HG ARG 23 4.942 -1.482 4.342 151 2HG ARG 23 2HG ARG 23 4.225 -1.578 5.947 152 1HD ARG 23 1HD ARG 23 2.129 -2.674 4.915 153 2HD ARG 23 2HD ARG 23 2.952 -2.692 3.351 154 1HH1 ARG 23 2HH2 ARG 23 2.629 -4.632 2.721 155 2HH1 ARG 23 1HH2 ARG 23 3.210 -6.371 2.790 156 1HH2 ARG 23 1HH1 ARG 23 4.959 -5.898 5.722 157 2HH2 ARG 23 2HH1 ARG 23 4.446 -7.039 4.380 158 HA PRO 24 HA PRO 24 -0.283 2.985 2.357 159 1HB PRO 24 1HB PRO 24 -2.632 1.608 1.862 160 2HB PRO 24 2HB PRO 24 -1.290 1.614 0.712 161 1HG PRO 24 1HG PRO 24 -1.952 -0.545 2.786 162 2HG PRO 24 2HG PRO 24 -1.643 -0.765 1.046 163 1HD PRO 24 1HD PRO 24 0.338 -1.107 2.964 164 2HD PRO 24 2HD PRO 24 0.717 -0.489 1.326 165 H CYS 25 H CYS 25 -2.542 3.533 3.220 166 HA CYS 25 HA CYS 25 -2.806 2.820 6.190 167 1HB CYS 25 1HB CYS 25 -2.141 5.490 5.039 168 2HB CYS 25 2HB CYS 25 -3.623 5.535 6.033 169 H ARG 26 H ARG 26 -4.793 2.967 7.005 170 HA ARG 26 HA ARG 26 -7.208 3.597 5.340 171 1HB ARG 26 1HB ARG 26 -7.039 0.946 6.918 172 2HB ARG 26 2HB ARG 26 -8.511 1.636 6.273 173 1HG ARG 26 1HG ARG 26 -6.127 0.687 4.570 174 2HG ARG 26 2HG ARG 26 -7.584 -0.235 4.903 175 1HD ARG 26 1HD ARG 26 -8.982 1.512 3.715 176 2HD ARG 26 2HD ARG 26 -7.542 2.449 3.352 177 1HH1 ARG 26 2HH2 ARG 26 -5.722 2.188 2.386 178 2HH1 ARG 26 1HH2 ARG 26 -4.962 1.549 0.843 179 1HH2 ARG 26 1HH1 ARG 26 -7.440 -0.782 0.319 180 2HH2 ARG 26 2HH1 ARG 26 -5.870 -0.017 -0.245 181 H CYS 27 H CYS 27 -8.425 4.896 6.626 182 HA CYS 27 HA CYS 27 -7.142 5.765 9.016 183 1HB CYS 27 1HB CYS 27 -9.962 6.595 8.081 184 2HB CYS 27 2HB CYS 27 -8.984 7.496 9.195 185 H SER 28 H SER 28 -8.276 6.291 11.055 186 HA SER 28 HA SER 28 -9.068 3.852 12.536 187 1HB SER 28 1HB SER 28 -7.587 6.006 13.192 188 2HB SER 28 2HB SER 28 -9.146 6.752 13.582 189 HG SER 28 HG SER 28 -8.171 5.707 15.319 190 H MET 29 H MET 29 -10.608 4.773 14.364 191 HA MET 29 HA MET 29 -13.344 3.909 13.473 192 1HB MET 29 1HB MET 29 -12.184 4.894 16.187 193 2HB MET 29 2HB MET 29 -13.881 4.581 15.985 194 1HG MET 29 1HG MET 29 -12.937 2.601 16.964 195 2HG MET 29 2HG MET 29 -13.379 2.172 15.303 196 1HE MET 29 1HE MET 29 -11.404 0.359 17.005 197 2HE MET 29 3HE MET 29 -11.793 0.031 15.286 198 3HE MET 29 2HE MET 29 -10.089 0.057 15.829 199 H ILE 30 H ILE 30 -11.931 7.021 14.234 200 HA ILE 30 HA ILE 30 -14.560 8.540 14.286 201 HB ILE 30 HB ILE 30 -11.635 9.651 14.228 202 1HG1 ILE 30 1HG1 ILE 30 -12.462 10.321 16.733 203 2HG1 ILE 30 2HG1 ILE 30 -13.517 8.936 16.568 204 1HG2 ILE 30 1HG2 ILE 30 -14.331 11.074 14.830 205 2HG2 ILE 30 2HG2 ILE 30 -12.713 11.808 14.967 206 3HG2 ILE 30 3HG2 ILE 30 -13.321 11.326 13.385 207 1HD1 ILE 30 1HD1 ILE 30 -10.420 8.919 16.304 208 2HD1 ILE 30 2HD1 ILE 30 -11.342 8.442 17.748 209 3HD1 ILE 30 3HD1 ILE 30 -11.443 7.460 16.275 210 H GLY 31 H GLY 31 -11.661 8.667 12.242 211 1HA GLY 31 1HA GLY 31 -12.369 8.365 9.565 212 2HA GLY 31 2HA GLY 31 -13.256 9.850 9.917 213 H THR 32 H THR 32 -11.588 11.152 11.561 214 HA THR 32 HA THR 32 -9.147 11.886 9.841 215 HB THR 32 HB THR 32 -8.853 13.849 11.365 216 HG1 THR 32 HG1 THR 32 -10.656 14.418 12.669 217 1HG2 THR 32 2HG2 THR 32 -10.150 14.160 9.204 218 2HG2 THR 32 3HG2 THR 32 -11.674 13.786 10.052 219 3HG2 THR 32 1HG2 THR 32 -10.750 15.245 10.479 220 H ASN 33 H ASN 33 -7.177 11.964 10.830 221 HA ASN 33 HA ASN 33 -5.296 11.205 12.078 222 1HB ASN 33 1HB ASN 33 -7.295 10.463 14.361 223 2HB ASN 33 2HB ASN 33 -5.586 10.216 14.415 224 1HD2 ASN 33 1HD2 ASN 33 -6.942 13.928 15.320 225 2HD2 ASN 33 2HD2 ASN 33 -8.053 12.530 14.899 226 H CYS 34 H CYS 34 -5.674 9.908 10.192 227 HA CYS 34 HA CYS 34 -6.796 7.243 10.180 228 1HB CYS 34 1HB CYS 34 -4.482 8.283 8.456 229 2HB CYS 34 2HB CYS 34 -5.460 6.884 8.073 230 H GLU 35 H GLU 35 -5.503 5.179 9.770 231 HA GLU 35 HA GLU 35 -2.794 5.128 11.243 232 1HB GLU 35 1HB GLU 35 -4.381 2.603 11.730 233 2HB GLU 35 2HB GLU 35 -3.158 3.368 12.654 234 1HG GLU 35 1HG GLU 35 -4.743 5.103 13.551 235 2HG GLU 35 2HG GLU 35 -6.062 4.330 12.671 236 HE1 GLU 35 HE2 GLU 35 -4.428 2.597 15.960 237 H CYS 36 H CYS 36 -1.790 2.966 11.016 238 HA CYS 36 HA CYS 36 -1.374 2.596 8.005 239 1HB CYS 36 1HB CYS 36 0.483 2.245 10.474 240 2HB CYS 36 2HB CYS 36 0.841 1.239 9.185 241 H THR 37 H THR 37 -0.922 0.486 7.139 242 HA THR 37 HA THR 37 -2.514 -1.800 8.432 243 HB THR 37 HB THR 37 -3.479 -2.282 6.110 244 HG1 THR 37 HG1 THR 37 -3.645 -0.439 4.765 245 1HG2 THR 37 2HG2 THR 37 -4.846 -1.218 7.986 246 2HG2 THR 37 3HG2 THR 37 -4.396 0.398 7.377 247 3HG2 THR 37 1HG2 THR 37 -5.367 -0.708 6.371 248 HA PRO 38 HA PRO 38 1.175 -4.034 6.678 249 1HB PRO 38 1HB PRO 38 0.564 -6.576 7.632 250 2HB PRO 38 2HB PRO 38 1.196 -5.283 8.644 251 1HG PRO 38 1HG PRO 38 -1.692 -6.207 8.378 252 2HG PRO 38 2HG PRO 38 -0.803 -5.786 9.860 253 1HD PRO 38 1HD PRO 38 -2.543 -4.028 8.571 254 2HD PRO 38 2HD PRO 38 -1.178 -3.448 9.518 255 H ARG 39 H ARG 39 -1.497 -6.347 6.390 256 HA ARG 39 HA ARG 39 -1.485 -6.086 3.333 257 1HB ARG 39 1HB ARG 39 -1.093 -8.732 4.904 258 2HB ARG 39 2HB ARG 39 -1.450 -8.633 3.186 259 1HG ARG 39 1HG ARG 39 0.686 -7.320 2.806 260 2HG ARG 39 2HG ARG 39 1.082 -7.503 4.516 261 1HD ARG 39 1HD ARG 39 1.029 -10.034 4.242 262 2HD ARG 39 2HD ARG 39 0.706 -9.847 2.525 263 1HH1 ARG 39 2HH2 ARG 39 1.579 -8.800 0.904 264 2HH1 ARG 39 1HH2 ARG 39 3.172 -8.547 0.029 265 1HH2 ARG 39 1HH1 ARG 39 5.066 -9.090 2.854 266 2HH2 ARG 39 2HH1 ARG 39 5.013 -8.700 1.061 267 H LEU 40 H LEU 40 -3.007 -7.828 6.042 268 HA LEU 40 HA LEU 40 -5.267 -8.257 6.690 269 1HB LEU 40 1HB LEU 40 -5.974 -6.107 4.541 270 2HB LEU 40 2HB LEU 40 -7.155 -7.005 5.441 271 HG LEU 40 HG LEU 40 -6.295 -6.128 7.615 272 1HD1 LEU 40 3HD1 LEU 40 -4.488 -4.330 5.870 273 2HD1 LEU 40 1HD1 LEU 40 -4.855 -4.021 7.588 274 3HD1 LEU 40 2HD1 LEU 40 -3.962 -5.474 7.128 275 1HD2 LEU 40 2HD2 LEU 40 -8.253 -5.091 6.451 276 2HD2 LEU 40 3HD2 LEU 40 -7.325 -3.866 7.336 277 3HD2 LEU 40 1HD2 LEU 40 -7.172 -3.986 5.565 278 H ILE 41 H ILE 41 -5.862 -7.794 3.209 279 HA ILE 41 HA ILE 41 -6.490 -9.252 1.430 280 HB ILE 41 HB ILE 41 -5.414 -11.637 3.146 281 1HG1 ILE 41 1HG1 ILE 41 -3.532 -10.111 2.880 282 2HG1 ILE 41 2HG1 ILE 41 -3.314 -11.485 1.838 283 1HG2 ILE 41 2HG2 ILE 41 -5.963 -11.336 0.099 284 2HG2 ILE 41 3HG2 ILE 41 -5.203 -12.748 0.875 285 3HG2 ILE 41 1HG2 ILE 41 -6.884 -12.341 1.238 286 1HD1 ILE 41 1HD1 ILE 41 -3.953 -10.063 -0.182 287 2HD1 ILE 41 2HD1 ILE 41 -4.164 -8.660 0.901 288 3HD1 ILE 41 3HD1 ILE 41 -2.564 -9.410 0.716 289 H MET 42 H MET 42 -8.590 -8.824 1.651 290 HA MET 42 HA MET 42 -10.404 -10.648 3.337 291 1HB MET 42 1HB MET 42 -11.701 -8.671 4.028 292 2HB MET 42 2HB MET 42 -10.061 -8.564 4.600 293 1HG MET 42 1HG MET 42 -11.087 -6.968 2.157 294 2HG MET 42 2HG MET 42 -11.104 -6.380 3.827 295 1HE MET 42 3HE MET 42 -9.624 -4.254 3.311 296 2HE MET 42 2HE MET 42 -8.078 -4.319 2.416 297 3HE MET 42 1HE MET 42 -9.610 -4.715 1.579 298 H GLU 43 H GLU 43 -12.474 -10.834 2.668 299 HA GLU 43 HA GLU 43 -14.316 -11.166 1.246 300 1HB GLU 43 1HB GLU 43 -14.079 -8.685 0.687 301 2HB GLU 43 2HB GLU 43 -13.061 -9.070 -0.699 302 1HG GLU 43 1HG GLU 43 -14.981 -10.334 -1.745 303 2HG GLU 43 2HG GLU 43 -15.983 -10.010 -0.332 304 HE2 GLU 43 HE2 GLU 43 -16.712 -6.741 -1.168 305 H GLY 44 H GLY 44 -14.760 -12.592 -0.222 306 1HA GLY 44 1HA GLY 44 -12.664 -14.422 -1.279 307 2HA GLY 44 2HA GLY 44 -14.389 -14.615 -1.505 308 H LEU 45 H LEU 45 -15.420 -13.169 -3.163 309 HA LEU 45 HA LEU 45 -13.682 -12.878 -5.650 310 1HB LEU 45 1HB LEU 45 -16.004 -13.980 -5.677 311 2HB LEU 45 2HB LEU 45 -16.729 -12.440 -5.313 312 HG LEU 45 HG LEU 45 -16.924 -13.111 -7.657 313 1HD1 LEU 45 1HD1 LEU 45 -16.894 -10.644 -7.175 314 2HD1 LEU 45 2HD1 LEU 45 -15.163 -10.592 -7.591 315 3HD1 LEU 45 3HD1 LEU 45 -16.361 -11.043 -8.821 316 1HD2 LEU 45 3HD2 LEU 45 -14.798 -14.410 -7.938 317 2HD2 LEU 45 1HD2 LEU 45 -15.066 -13.259 -9.263 318 3HD2 LEU 45 2HD2 LEU 45 -13.871 -12.889 -7.998 319 H SER 46 H SER 46 -12.490 -11.123 -5.469 320 HA SER 46 HA SER 46 -13.817 -8.373 -5.049 321 1HB SER 46 1HB SER 46 -11.735 -7.573 -3.948 322 2HB SER 46 2HB SER 46 -12.524 -8.837 -3.016 323 HG SER 46 HG SER 46 -10.309 -9.186 -4.758 324 H PHE 47 H PHE 47 -14.042 -8.033 -7.177 325 HA PHE 47 HA PHE 47 -11.703 -8.380 -9.114 326 1HB PHE 47 1HB PHE 47 -13.977 -9.418 -9.580 327 2HB PHE 47 2HB PHE 47 -14.717 -7.840 -9.595 328 HD1 PHE 47 HD2 PHE 47 -12.240 -10.054 -11.364 329 HD2 PHE 47 HD1 PHE 47 -14.565 -6.440 -11.628 330 HE1 PHE 47 HE2 PHE 47 -11.710 -9.873 -13.761 331 HE2 PHE 47 HE1 PHE 47 -14.020 -6.275 -14.019 332 HZ PHE 47 HZ PHE 47 -12.594 -7.987 -15.091 333 H ALA 48 H ALA 48 -14.244 -5.908 -8.756 334 HA ALA 48 HA ALA 48 -14.296 -3.534 -9.058 335 1HB ALA 48 3HB ALA 48 -12.619 -3.475 -7.142 336 2HB ALA 48 1HB ALA 48 -11.269 -3.619 -8.293 337 3HB ALA 48 2HB ALA 48 -12.316 -2.186 -8.319 338 HXT ALA 48 HO ALA 48 -13.647 -3.382 -12.401 No H/Q in entry = 338 Start of MODEL 6 Raw file had 348 H/Q atoms Start of MODEL 6 1 1H GLU 1 3H GLU 1 12.722 15.939 7.908 2 2H GLU 1 1H GLU 1 13.143 15.129 6.531 3 3H GLU 1 2H GLU 1 13.590 16.707 6.731 4 HA GLU 1 HA GLU 1 11.268 17.445 6.677 5 1HB GLU 1 1HB GLU 1 12.733 17.297 4.586 6 2HB GLU 1 2HB GLU 1 12.139 15.671 4.274 7 1HG GLU 1 1HG GLU 1 9.779 16.618 4.022 8 2HG GLU 1 2HG GLU 1 10.395 18.233 4.357 9 HE1 GLU 1 HE2 GLU 1 11.824 18.721 1.242 10 H ASP 2 H ASP 2 11.224 14.140 5.321 11 HA ASP 2 HA ASP 2 8.482 13.669 6.580 12 1HB ASP 2 1HB ASP 2 8.925 13.239 4.088 13 2HB ASP 2 2HB ASP 2 10.024 11.942 4.519 14 HD1 ASP 2 HD2 ASP 2 6.845 13.121 4.731 15 H ASN 3 H ASN 3 8.285 12.548 8.357 16 HA ASN 3 HA ASN 3 10.507 11.121 9.691 17 1HB ASN 3 1HB ASN 3 8.516 12.511 10.749 18 2HB ASN 3 2HB ASN 3 7.481 11.156 10.397 19 1HD2 ASN 3 1HD2 ASN 3 8.495 9.511 13.442 20 2HD2 ASN 3 2HD2 ASN 3 7.387 9.573 11.981 21 H CYS 4 H CYS 4 8.000 10.232 8.047 22 HA CYS 4 HA CYS 4 7.025 8.164 6.988 23 1HB CYS 4 1HB CYS 4 8.056 6.220 7.016 24 2HB CYS 4 2HB CYS 4 9.144 7.247 6.265 25 H ILE 5 H ILE 5 6.148 6.063 7.661 26 HA ILE 5 HA ILE 5 5.390 6.071 10.706 27 HB ILE 5 HB ILE 5 3.475 4.609 8.759 28 1HG1 ILE 5 1HG1 ILE 5 3.436 6.961 7.960 29 2HG1 ILE 5 2HG1 ILE 5 2.011 6.420 8.697 30 1HG2 ILE 5 3HG2 ILE 5 3.167 5.578 11.651 31 2HG2 ILE 5 1HG2 ILE 5 1.913 4.856 10.629 32 3HG2 ILE 5 2HG2 ILE 5 3.318 3.906 11.080 33 1HD1 ILE 5 2HD1 ILE 5 3.083 7.582 10.885 34 2HD1 ILE 5 3HD1 ILE 5 4.120 8.350 9.644 35 3HD1 ILE 5 1HD1 ILE 5 2.327 8.538 9.582 36 H ALA 6 H ALA 6 6.910 4.610 11.397 37 HA ALA 6 HA ALA 6 7.814 2.376 9.570 38 1HB ALA 6 2HB ALA 6 9.477 3.618 11.090 39 2HB ALA 6 3HB ALA 6 8.618 3.035 12.541 40 3HB ALA 6 1HB ALA 6 9.480 1.892 11.484 41 H GLU 7 H GLU 7 5.221 2.567 11.228 42 HA GLU 7 HA GLU 7 4.961 -0.367 12.065 43 1HB GLU 7 1HB GLU 7 4.111 2.240 13.536 44 2HB GLU 7 2HB GLU 7 3.330 0.749 13.927 45 1HG GLU 7 1HG GLU 7 4.895 0.919 15.607 46 2HG GLU 7 2HG GLU 7 5.564 -0.307 14.551 47 HE1 GLU 7 HE2 GLU 7 7.284 3.401 14.767 48 H ASP 8 H ASP 8 3.372 -1.529 11.992 49 HA ASP 8 HA ASP 8 1.020 -0.919 10.197 50 1HB ASP 8 1HB ASP 8 1.279 -3.304 12.042 51 2HB ASP 8 2HB ASP 8 0.172 -3.096 10.708 52 HD2 ASP 8 HD2 ASP 8 1.957 -5.109 11.134 53 H TYR 9 H TYR 9 -0.704 -0.338 10.966 54 HA TYR 9 HA TYR 9 -2.263 1.091 12.220 55 1HB TYR 9 1HB TYR 9 -1.576 -0.926 14.503 56 2HB TYR 9 2HB TYR 9 -2.940 0.158 14.487 57 HD1 TYR 9 HD1 TYR 9 -4.706 -0.039 12.549 58 HD2 TYR 9 HD2 TYR 9 -1.760 -3.081 13.319 59 HE1 TYR 9 HE1 TYR 9 -5.926 -1.604 11.097 60 HE2 TYR 9 HE2 TYR 9 -2.989 -4.632 11.867 61 HH TYR 9 HH TYR 9 -5.974 -3.630 10.197 62 H GLY 10 H GLY 10 0.573 1.903 12.168 63 1HA GLY 10 1HA GLY 10 1.037 3.572 14.652 64 2HA GLY 10 2HA GLY 10 1.975 3.705 13.258 65 H LYS 11 H LYS 11 0.906 5.671 14.541 66 HA LYS 11 HA LYS 11 -1.671 6.618 13.257 67 1HB LYS 11 1HB LYS 11 -1.046 7.322 15.529 68 2HB LYS 11 2HB LYS 11 0.126 8.495 14.890 69 1HG LYS 11 1HG LYS 11 -2.873 8.475 14.144 70 2HG LYS 11 2HG LYS 11 -2.340 9.185 15.653 71 1HD LYS 11 1HD LYS 11 -0.992 10.895 14.540 72 2HD LYS 11 2HD LYS 11 -1.227 10.166 12.956 73 1HE LYS 11 1HE LYS 11 -3.719 10.586 13.095 74 2HE LYS 11 2HE LYS 11 -3.502 11.356 14.675 75 1HZ LYS 11 1HZ LYS 11 -3.576 12.947 12.871 76 2HZ LYS 11 2HZ LYS 11 -2.302 12.258 12.114 77 H CYS 12 H CYS 12 -1.799 7.688 11.849 78 HA CYS 12 HA CYS 12 0.315 8.995 9.975 79 1HB CYS 12 1HB CYS 12 0.116 7.406 8.242 80 2HB CYS 12 2HB CYS 12 0.136 6.397 9.655 81 H THR 13 H THR 13 -0.820 9.255 7.811 82 HA THR 13 HA THR 13 -3.686 10.231 7.914 83 HB THR 13 HB THR 13 -2.776 12.283 6.371 84 HG1 THR 13 HG1 THR 13 -0.545 11.770 6.844 85 1HG2 THR 13 2HG2 THR 13 -4.184 12.677 8.357 86 2HG2 THR 13 3HG2 THR 13 -2.738 12.529 9.430 87 3HG2 THR 13 1HG2 THR 13 -2.853 13.855 8.241 88 H TRP 14 H TRP 14 -4.598 10.078 6.018 89 HA TRP 14 HA TRP 14 -3.125 8.781 3.643 90 1HB TRP 14 1HB TRP 14 -5.320 7.626 4.578 91 2HB TRP 14 2HB TRP 14 -6.207 8.935 3.822 92 HD1 TRP 14 HD1 TRP 14 -3.218 6.502 2.742 93 HE1 TRP 14 HE1 TRP 14 -3.678 5.442 0.363 94 HE3 TRP 14 HE3 TRP 14 -7.673 8.871 1.887 95 HZ2 TRP 14 HZ2 TRP 14 -5.824 5.704 -1.521 96 HZ3 TRP 14 HZ3 TRP 14 -8.889 8.409 -0.214 97 HH2 TRP 14 HH2 TRP 14 -7.979 6.850 -1.889 98 H GLY 15 H GLY 15 -2.391 10.292 2.497 99 1HA GLY 15 1HA GLY 15 -2.247 12.385 1.131 100 2HA GLY 15 2HA GLY 15 -3.764 12.979 1.869 101 H GLY 16 H GLY 16 -0.511 11.860 2.651 102 1HA GLY 16 1HA GLY 16 0.030 13.628 5.164 103 2HA GLY 16 2HA GLY 16 -0.631 12.094 5.307 104 H THR 17 H THR 17 1.073 11.694 6.496 105 HA THR 17 HA THR 17 3.469 10.441 5.062 106 HB THR 17 HB THR 17 2.946 9.614 7.960 107 HG1 THR 17 HG1 THR 17 4.120 12.091 7.099 108 1HG2 THR 17 2HG2 THR 17 5.539 10.245 6.394 109 2HG2 THR 17 3HG2 THR 17 5.429 9.714 8.085 110 3HG2 THR 17 1HG2 THR 17 4.879 8.647 6.797 111 H LYS 18 H LYS 18 3.540 8.350 4.659 112 HA LYS 18 HA LYS 18 1.395 6.329 5.569 113 1HB LYS 18 1HB LYS 18 2.702 5.896 2.870 114 2HB LYS 18 2HB LYS 18 1.393 5.101 3.617 115 1HG LYS 18 1HG LYS 18 0.193 6.203 2.046 116 2HG LYS 18 2HG LYS 18 -0.080 7.183 3.475 117 1HD LYS 18 1HD LYS 18 1.732 8.820 2.583 118 2HD LYS 18 2HD LYS 18 1.831 7.824 1.131 119 1HE LYS 18 1HE LYS 18 -0.643 8.258 0.684 120 2HE LYS 18 2HE LYS 18 -0.741 9.219 2.167 121 1HZ LYS 18 1HZ LYS 18 -0.435 10.583 0.213 122 2HZ LYS 18 2HZ LYS 18 0.963 9.834 -0.181 123 H CYS 19 H CYS 19 2.421 4.256 5.039 124 HA CYS 19 HA CYS 19 4.436 4.212 7.172 125 1HB CYS 19 1HB CYS 19 2.922 1.963 5.860 126 2HB CYS 19 2HB CYS 19 4.493 1.465 6.575 127 H CYS 20 H CYS 20 6.302 3.471 7.230 128 HA CYS 20 HA CYS 20 8.059 4.821 5.832 129 1HB CYS 20 1HB CYS 20 8.234 3.794 8.151 130 2HB CYS 20 2HB CYS 20 9.004 2.366 7.456 131 H ARG 21 H ARG 21 7.758 1.328 5.523 132 HA ARG 21 HA ARG 21 9.914 1.111 3.351 133 1HB ARG 21 1HB ARG 21 9.862 -0.426 5.504 134 2HB ARG 21 2HB ARG 21 8.410 -1.178 4.856 135 1HG ARG 21 1HG ARG 21 9.730 -2.045 2.905 136 2HG ARG 21 2HG ARG 21 11.150 -1.156 3.410 137 1HD ARG 21 1HD ARG 21 9.818 -3.385 5.096 138 2HD ARG 21 2HD ARG 21 11.120 -3.656 3.933 139 1HH1 ARG 21 2HH2 ARG 21 11.734 -5.027 5.730 140 2HH1 ARG 21 1HH2 ARG 21 13.014 -5.087 7.044 141 1HH2 ARG 21 1HH1 ARG 21 13.270 -1.652 7.245 142 2HH2 ARG 21 2HH1 ARG 21 13.829 -3.293 7.847 143 H GLY 22 H GLY 22 7.485 2.212 2.958 144 1HA GLY 22 1HA GLY 22 6.118 2.607 0.880 145 2HA GLY 22 2HA GLY 22 6.881 1.199 0.180 146 H ARG 23 H ARG 23 4.933 1.800 2.899 147 HA ARG 23 HA ARG 23 3.000 -0.487 2.208 148 1HB ARG 23 1HB ARG 23 4.235 0.493 4.817 149 2HB ARG 23 2HB ARG 23 2.925 -0.626 4.886 150 1HG ARG 23 1HG ARG 23 5.763 -0.955 3.766 151 2HG ARG 23 2HG ARG 23 5.127 -1.649 5.241 152 1HD ARG 23 1HD ARG 23 3.702 -3.245 3.993 153 2HD ARG 23 2HD ARG 23 4.059 -2.476 2.450 154 1HH1 ARG 23 2HH2 ARG 23 5.491 -2.622 1.015 155 2HH1 ARG 23 1HH2 ARG 23 6.979 -3.499 0.397 156 1HH2 ARG 23 1HH1 ARG 23 7.606 -5.017 3.429 157 2HH2 ARG 23 2HH1 ARG 23 8.100 -4.769 1.679 158 HA PRO 24 HA PRO 24 -0.228 2.576 2.286 159 1HB PRO 24 1HB PRO 24 -2.530 0.987 2.543 160 2HB PRO 24 2HB PRO 24 -1.465 0.982 1.134 161 1HG PRO 24 1HG PRO 24 -1.469 -1.024 3.428 162 2HG PRO 24 2HG PRO 24 -1.438 -1.329 1.673 163 1HD PRO 24 1HD PRO 24 0.868 -1.350 3.200 164 2HD PRO 24 2HD PRO 24 0.867 -0.792 1.499 165 H CYS 25 H CYS 25 -2.076 3.463 3.307 166 HA CYS 25 HA CYS 25 -2.295 3.205 6.331 167 1HB CYS 25 1HB CYS 25 -0.639 4.885 6.214 168 2HB CYS 25 2HB CYS 25 -1.337 5.645 4.804 169 H ARG 26 H ARG 26 -4.329 3.421 6.980 170 HA ARG 26 HA ARG 26 -6.514 4.517 5.219 171 1HB ARG 26 1HB ARG 26 -6.622 1.584 6.207 172 2HB ARG 26 2HB ARG 26 -7.955 2.481 5.505 173 1HG ARG 26 1HG ARG 26 -6.636 2.770 3.349 174 2HG ARG 26 2HG ARG 26 -5.338 1.793 4.036 175 1HD ARG 26 1HD ARG 26 -6.974 -0.170 4.283 176 2HD ARG 26 2HD ARG 26 -8.219 0.819 3.535 177 1HH1 ARG 26 2HH2 ARG 26 -5.138 -0.952 3.829 178 2HH1 ARG 26 1HH2 ARG 26 -4.126 -1.727 2.509 179 1HH2 ARG 26 1HH1 ARG 26 -5.918 -0.263 -0.035 180 2HH2 ARG 26 2HH1 ARG 26 -4.539 -1.361 0.473 181 H CYS 27 H CYS 27 -8.017 5.412 6.565 182 HA CYS 27 HA CYS 27 -7.020 5.930 9.169 183 1HB CYS 27 2HB CYS 27 -9.802 6.653 8.193 184 2HB CYS 27 1HB CYS 27 -9.053 7.498 9.412 185 H SER 28 H SER 28 -8.944 6.319 10.736 186 HA SER 28 HA SER 28 -9.591 3.673 12.205 187 1HB SER 28 1HB SER 28 -8.534 5.845 13.300 188 2HB SER 28 2HB SER 28 -10.137 6.546 13.247 189 HG SER 28 HG SER 28 -9.396 4.075 14.408 190 H MET 29 H MET 29 -11.718 4.483 13.500 191 HA MET 29 HA MET 29 -13.780 3.124 11.808 192 1HB MET 29 1HB MET 29 -13.372 2.913 14.398 193 2HB MET 29 2HB MET 29 -14.230 4.414 14.610 194 1HG MET 29 1HG MET 29 -15.439 1.896 13.270 195 2HG MET 29 2HG MET 29 -15.596 2.299 14.987 196 1HE MET 29 2HE MET 29 -18.093 1.801 12.982 197 2HE MET 29 1HE MET 29 -18.284 2.150 14.729 198 3HE MET 29 3HE MET 29 -19.198 3.100 13.521 199 H ILE 30 H ILE 30 -13.642 6.287 13.259 200 HA ILE 30 HA ILE 30 -15.972 7.397 11.585 201 HB ILE 30 HB ILE 30 -15.656 8.080 14.065 202 1HG1 ILE 30 1HG1 ILE 30 -15.867 10.591 13.726 203 2HG1 ILE 30 2HG1 ILE 30 -15.400 10.427 12.046 204 1HG2 ILE 30 1HG2 ILE 30 -13.087 8.197 14.088 205 2HG2 ILE 30 2HG2 ILE 30 -13.166 9.659 13.080 206 3HG2 ILE 30 3HG2 ILE 30 -13.846 9.665 14.718 207 1HD1 ILE 30 3HD1 ILE 30 -17.921 9.159 13.336 208 2HD1 ILE 30 1HD1 ILE 30 -17.885 10.649 12.364 209 3HD1 ILE 30 2HD1 ILE 30 -17.511 9.091 11.600 210 H GLY 31 H GLY 31 -12.435 7.496 11.555 211 1HA GLY 31 2HA GLY 31 -11.340 7.712 9.315 212 2HA GLY 31 1HA GLY 31 -12.410 8.929 8.799 213 H THR 32 H THR 32 -11.974 9.972 11.823 214 HA THR 32 HA THR 32 -9.449 11.606 11.261 215 HB THR 32 HB THR 32 -9.852 12.681 13.478 216 HG1 THR 32 HG1 THR 32 -12.286 11.200 13.384 217 1HG2 THR 32 3HG2 THR 32 -10.863 13.752 11.404 218 2HG2 THR 32 1HG2 THR 32 -12.365 12.822 11.647 219 3HG2 THR 32 2HG2 THR 32 -11.868 14.044 12.841 220 H ASN 33 H ASN 33 -7.744 11.430 12.797 221 HA ASN 33 HA ASN 33 -5.989 10.300 13.895 222 1HB ASN 33 1HB ASN 33 -6.388 8.933 15.782 223 2HB ASN 33 2HB ASN 33 -7.638 10.134 15.835 224 1HD2 ASN 33 1HD2 ASN 33 -8.679 6.273 16.271 225 2HD2 ASN 33 2HD2 ASN 33 -6.951 6.779 15.917 226 H CYS 34 H CYS 34 -6.247 9.782 11.433 227 HA CYS 34 HA CYS 34 -6.829 7.148 10.555 228 1HB CYS 34 1HB CYS 34 -4.673 8.867 9.280 229 2HB CYS 34 2HB CYS 34 -5.417 7.491 8.510 230 H GLU 35 H GLU 35 -5.385 5.296 9.931 231 HA GLU 35 HA GLU 35 -2.706 5.206 11.466 232 1HB GLU 35 1HB GLU 35 -4.368 2.668 11.612 233 2HB GLU 35 2HB GLU 35 -3.090 3.234 12.612 234 1HG GLU 35 1HG GLU 35 -4.524 4.902 13.776 235 2HG GLU 35 2HG GLU 35 -5.915 4.406 12.813 236 HE1 GLU 35 HE2 GLU 35 -4.476 2.063 15.792 237 H CYS 36 H CYS 36 -1.743 2.951 11.059 238 HA CYS 36 HA CYS 36 -1.240 2.824 8.032 239 1HB CYS 36 1HB CYS 36 0.561 2.267 10.413 240 2HB CYS 36 2HB CYS 36 0.746 1.106 9.177 241 H THR 37 H THR 37 -1.136 0.775 7.016 242 HA THR 37 HA THR 37 -2.726 -1.524 8.289 243 HB THR 37 HB THR 37 -3.636 -1.999 5.930 244 HG1 THR 37 HG1 THR 37 -2.277 -0.500 4.852 245 1HG2 THR 37 2HG2 THR 37 -5.062 -1.020 7.799 246 2HG2 THR 37 3HG2 THR 37 -4.613 0.624 7.269 247 3HG2 THR 37 1HG2 THR 37 -5.552 -0.445 6.194 248 HA PRO 38 HA PRO 38 1.068 -3.949 7.212 249 1HB PRO 38 1HB PRO 38 -1.163 -6.049 6.771 250 2HB PRO 38 2HB PRO 38 0.415 -6.275 7.550 251 1HG PRO 38 1HG PRO 38 -1.820 -5.913 9.060 252 2HG PRO 38 2HG PRO 38 -0.298 -5.135 9.539 253 1HD PRO 38 1HD PRO 38 -2.736 -3.840 8.303 254 2HD PRO 38 2HD PRO 38 -1.528 -3.142 9.374 255 H ARG 39 H ARG 39 -1.553 -4.983 4.999 256 HA ARG 39 HA ARG 39 -0.235 -3.610 2.711 257 1HB ARG 39 1HB ARG 39 1.161 -5.768 2.922 258 2HB ARG 39 2HB ARG 39 -0.270 -6.722 2.575 259 1HG ARG 39 1HG ARG 39 -0.473 -5.597 0.327 260 2HG ARG 39 2HG ARG 39 0.867 -4.530 0.706 261 1HD ARG 39 1HD ARG 39 1.104 -7.609 0.503 262 2HD ARG 39 2HD ARG 39 1.400 -6.492 -0.833 263 1HH1 ARG 39 2HH2 ARG 39 2.860 -8.301 -0.972 264 2HH1 ARG 39 1HH2 ARG 39 4.669 -8.587 -0.852 265 1HH2 ARG 39 1HH1 ARG 39 5.138 -6.081 1.462 266 2HH2 ARG 39 2HH1 ARG 39 5.868 -7.413 0.433 267 H LEU 40 H LEU 40 -2.268 -6.532 2.673 268 HA LEU 40 HA LEU 40 -4.443 -6.998 1.809 269 1HB LEU 40 1HB LEU 40 -5.228 -5.058 3.356 270 2HB LEU 40 2HB LEU 40 -5.003 -3.946 2.026 271 HG LEU 40 HG LEU 40 -6.717 -5.283 0.669 272 1HD1 LEU 40 1HD1 LEU 40 -7.286 -6.668 3.380 273 2HD1 LEU 40 2HD1 LEU 40 -8.316 -6.765 1.929 274 3HD1 LEU 40 3HD1 LEU 40 -6.691 -7.465 1.903 275 1HD2 LEU 40 2HD2 LEU 40 -7.298 -3.139 1.796 276 2HD2 LEU 40 3HD2 LEU 40 -8.672 -4.257 1.843 277 3HD2 LEU 40 1HD2 LEU 40 -7.687 -4.000 3.305 278 H ILE 41 H ILE 41 -4.229 -3.824 0.243 279 HA ILE 41 HA ILE 41 -2.702 -5.049 -2.105 280 HB ILE 41 HB ILE 41 -3.760 -3.328 -3.706 281 1HG1 ILE 41 1HG1 ILE 41 -6.031 -3.103 -1.613 282 2HG1 ILE 41 2HG1 ILE 41 -4.840 -1.850 -1.909 283 1HG2 ILE 41 1HG2 ILE 41 -4.345 -5.824 -3.651 284 2HG2 ILE 41 2HG2 ILE 41 -5.685 -5.485 -2.529 285 3HG2 ILE 41 3HG2 ILE 41 -5.711 -4.842 -4.188 286 1HD1 ILE 41 2HD1 ILE 41 -5.588 -1.621 -4.302 287 2HD1 ILE 41 3HD1 ILE 41 -6.869 -2.827 -3.999 288 3HD1 ILE 41 1HD1 ILE 41 -6.875 -1.283 -3.120 289 H MET 42 H MET 42 -0.860 -3.991 -2.410 290 HA MET 42 HA MET 42 -0.035 -1.958 -0.415 291 1HB MET 42 1HB MET 42 1.410 -3.928 -1.431 292 2HB MET 42 2HB MET 42 1.649 -2.917 -2.837 293 1HG MET 42 1HG MET 42 2.637 -1.106 -1.233 294 2HG MET 42 2HG MET 42 2.468 -2.282 0.077 295 1HE MET 42 1HE MET 42 4.097 -1.694 -3.549 296 2HE MET 42 3HE MET 42 4.965 -0.816 -2.251 297 3HE MET 42 2HE MET 42 5.766 -2.166 -3.106 298 H GLU 43 H GLU 43 -0.204 0.139 -0.625 299 HA GLU 43 HA GLU 43 0.326 1.518 -3.308 300 1HB GLU 43 1HB GLU 43 -1.326 3.277 -2.833 301 2HB GLU 43 2HB GLU 43 -2.047 1.722 -3.158 302 1HG GLU 43 1HG GLU 43 -2.598 1.411 -0.729 303 2HG GLU 43 2HG GLU 43 -1.855 2.963 -0.334 304 HE1 GLU 43 HE2 GLU 43 -4.369 4.864 -1.973 305 H GLY 44 H GLY 44 2.182 2.389 -2.966 306 1HA GLY 44 1HA GLY 44 2.922 4.425 -1.047 307 2HA GLY 44 2HA GLY 44 3.394 2.889 -0.314 308 H LEU 45 H LEU 45 4.878 1.563 -1.438 309 HA LEU 45 HA LEU 45 6.935 1.063 -2.487 310 1HB LEU 45 1HB LEU 45 5.308 1.234 -4.506 311 2HB LEU 45 2HB LEU 45 5.823 2.890 -4.741 312 HG LEU 45 HG LEU 45 8.213 2.035 -5.127 313 1HD1 LEU 45 1HD1 LEU 45 6.878 -0.759 -5.154 314 2HD1 LEU 45 2HD1 LEU 45 8.535 -0.395 -5.697 315 3HD1 LEU 45 3HD1 LEU 45 8.104 -0.196 -3.992 316 1HD2 LEU 45 1HD2 LEU 45 6.699 2.620 -7.025 317 2HD2 LEU 45 2HD2 LEU 45 7.754 1.260 -7.454 318 3HD2 LEU 45 3HD2 LEU 45 6.045 0.963 -7.047 319 H SER 46 H SER 46 8.125 2.092 -0.947 320 HA SER 46 HA SER 46 9.962 4.253 -1.892 321 1HB SER 46 1HB SER 46 9.585 5.806 0.057 322 2HB SER 46 2HB SER 46 8.201 5.748 -1.026 323 HG SER 46 HG SER 46 7.612 5.640 1.149 324 H PHE 47 H PHE 47 11.677 3.034 -1.511 325 HA PHE 47 HA PHE 47 13.338 1.628 -0.559 326 1HB PHE 47 1HB PHE 47 13.362 3.268 1.363 327 2HB PHE 47 2HB PHE 47 12.049 2.451 2.158 328 HD1 PHE 47 HD2 PHE 47 15.584 1.837 0.924 329 HD2 PHE 47 HD1 PHE 47 12.526 0.723 3.741 330 HE1 PHE 47 HE2 PHE 47 17.185 0.389 2.108 331 HE2 PHE 47 HE1 PHE 47 14.137 -0.724 4.904 332 HZ PHE 47 HZ PHE 47 16.466 -0.895 4.095 333 H ALA 48 H ALA 48 12.693 -0.200 -1.474 334 HA ALA 48 HA ALA 48 11.832 -2.401 -1.820 335 1HB ALA 48 2HB ALA 48 13.270 -2.770 0.251 336 2HB ALA 48 3HB ALA 48 11.880 -2.415 1.305 337 3HB ALA 48 1HB ALA 48 11.862 -3.846 0.252 338 HXT ALA 48 HO ALA 48 8.447 -1.591 -1.927 No H/Q in entry = 338 Start of MODEL 7 Raw file had 348 H/Q atoms Start of MODEL 7 1 1H GLU 1 2H GLU 1 16.189 11.119 4.249 2 2H GLU 1 3H GLU 1 15.042 10.465 3.255 3 3H GLU 1 1H GLU 1 15.588 12.002 2.988 4 HA GLU 1 HA GLU 1 14.638 12.792 5.079 5 1HB GLU 1 1HB GLU 1 12.726 11.313 3.138 6 2HB GLU 1 2HB GLU 1 12.121 12.286 4.454 7 1HG GLU 1 1HG GLU 1 13.905 13.390 2.197 8 2HG GLU 1 2HG GLU 1 12.152 13.461 2.229 9 HE1 GLU 1 HE2 GLU 1 11.910 15.923 4.693 10 H ASP 2 H ASP 2 14.666 12.074 7.062 11 HA ASP 2 HA ASP 2 13.614 9.289 7.839 12 1HB ASP 2 1HB ASP 2 15.909 10.007 8.675 13 2HB ASP 2 2HB ASP 2 15.183 11.346 9.543 14 HD2 ASP 2 HD2 ASP 2 14.061 10.953 11.269 15 H ASN 3 H ASN 3 11.433 9.549 7.741 16 HA ASN 3 HA ASN 3 9.920 10.627 9.790 17 1HB ASN 3 1HB ASN 3 8.575 12.363 8.794 18 2HB ASN 3 2HB ASN 3 10.151 12.939 9.262 19 1HD2 ASN 3 1HD2 ASN 3 9.010 13.865 5.527 20 2HD2 ASN 3 2HD2 ASN 3 7.903 13.204 6.832 21 H CYS 4 H CYS 4 9.391 8.771 9.309 22 HA CYS 4 HA CYS 4 7.277 8.088 7.122 23 1HB CYS 4 1HB CYS 4 8.049 5.948 7.077 24 2HB CYS 4 2HB CYS 4 9.212 6.924 6.320 25 H ILE 5 H ILE 5 6.147 5.960 7.639 26 HA ILE 5 HA ILE 5 5.346 5.927 10.664 27 HB ILE 5 HB ILE 5 3.318 4.624 8.712 28 1HG1 ILE 5 1HG1 ILE 5 3.482 7.075 7.961 29 2HG1 ILE 5 2HG1 ILE 5 2.022 6.538 8.580 30 1HG2 ILE 5 3HG2 ILE 5 3.188 5.575 11.615 31 2HG2 ILE 5 1HG2 ILE 5 1.822 5.037 10.621 32 3HG2 ILE 5 2HG2 ILE 5 3.130 3.919 10.985 33 1HD1 ILE 5 2HD1 ILE 5 2.947 7.586 10.882 34 2HD1 ILE 5 3HD1 ILE 5 4.136 8.337 9.771 35 3HD1 ILE 5 1HD1 ILE 5 2.364 8.625 9.562 36 H ALA 6 H ALA 6 6.924 4.479 11.159 37 HA ALA 6 HA ALA 6 7.514 2.072 9.399 38 1HB ALA 6 2HB ALA 6 9.402 3.349 10.543 39 2HB ALA 6 3HB ALA 6 8.729 2.954 12.148 40 3HB ALA 6 1HB ALA 6 9.378 1.668 11.105 41 H GLU 7 H GLU 7 5.118 2.521 11.120 42 HA GLU 7 HA GLU 7 4.884 -0.021 12.780 43 1HB GLU 7 2HB GLU 7 3.454 2.686 12.856 44 2HB GLU 7 1HB GLU 7 2.950 1.342 13.843 45 1HG GLU 7 1HG GLU 7 4.180 2.599 15.335 46 2HG GLU 7 2HG GLU 7 5.268 1.284 14.932 47 HE1 GLU 7 HE2 GLU 7 5.994 5.071 13.548 48 H ASP 8 H ASP 8 3.033 -1.006 13.176 49 HA ASP 8 HA ASP 8 1.085 -1.234 10.822 50 1HB ASP 8 1HB ASP 8 1.007 -3.328 12.975 51 2HB ASP 8 2HB ASP 8 0.467 -3.403 11.308 52 HD1 ASP 8 HD2 ASP 8 2.476 -2.614 9.934 53 H TYR 9 H TYR 9 -0.654 -0.465 11.361 54 HA TYR 9 HA TYR 9 -2.281 1.083 12.318 55 1HB TYR 9 1HB TYR 9 -1.836 -0.611 14.896 56 2HB TYR 9 2HB TYR 9 -3.202 0.415 14.560 57 HD1 TYR 9 HD1 TYR 9 -4.763 -0.161 12.535 58 HD2 TYR 9 HD2 TYR 9 -1.777 -2.908 13.972 59 HE1 TYR 9 HE1 TYR 9 -5.738 -1.959 11.168 60 HE2 TYR 9 HE2 TYR 9 -2.763 -4.690 12.604 61 HH TYR 9 HH TYR 9 -5.605 -4.074 10.541 62 H GLY 10 H GLY 10 0.433 1.966 12.237 63 1HA GLY 10 1HA GLY 10 0.895 3.793 14.606 64 2HA GLY 10 2HA GLY 10 1.799 3.888 13.203 65 H LYS 11 H LYS 11 0.729 5.821 14.498 66 HA LYS 11 HA LYS 11 -1.777 6.888 13.204 67 1HB LYS 11 1HB LYS 11 0.124 8.764 14.650 68 2HB LYS 11 2HB LYS 11 -1.565 8.984 14.345 69 1HG LYS 11 1HG LYS 11 -2.167 7.087 15.901 70 2HG LYS 11 2HG LYS 11 -0.462 6.894 16.316 71 1HD LYS 11 1HD LYS 11 -0.391 9.280 17.160 72 2HD LYS 11 2HD LYS 11 -2.100 9.474 16.754 73 1HE LYS 11 1HE LYS 11 -2.700 7.608 18.379 74 2HE LYS 11 2HE LYS 11 -0.989 7.416 18.788 75 1HZ LYS 11 1HZ LYS 11 -0.961 9.684 19.593 76 2HZ LYS 11 2HZ LYS 11 -2.096 8.805 20.374 77 H CYS 12 H CYS 12 -1.892 7.855 11.588 78 HA CYS 12 HA CYS 12 0.287 9.237 9.863 79 1HB CYS 12 1HB CYS 12 0.171 7.693 8.089 80 2HB CYS 12 2HB CYS 12 0.260 6.708 9.518 81 H THR 13 H THR 13 -0.790 9.622 7.646 82 HA THR 13 HA THR 13 -3.728 10.485 7.858 83 HB THR 13 HB THR 13 -3.561 12.693 8.075 84 HG1 THR 13 HG1 THR 13 -2.254 14.023 6.771 85 1HG2 THR 13 2HG2 THR 13 -1.559 12.401 9.673 86 2HG2 THR 13 3HG2 THR 13 -0.439 12.519 8.286 87 3HG2 THR 13 1HG2 THR 13 -1.420 13.920 8.768 88 H TRP 14 H TRP 14 -4.663 11.081 6.062 89 HA TRP 14 HA TRP 14 -3.614 10.018 3.385 90 1HB TRP 14 1HB TRP 14 -6.398 11.128 4.122 91 2HB TRP 14 2HB TRP 14 -5.921 10.677 2.502 92 HD1 TRP 14 HD1 TRP 14 -4.475 7.769 3.130 93 HE1 TRP 14 HE1 TRP 14 -6.008 5.676 3.565 94 HE3 TRP 14 HE3 TRP 14 -8.618 10.372 4.634 95 HZ2 TRP 14 HZ2 TRP 14 -8.711 5.371 4.447 96 HZ3 TRP 14 HZ3 TRP 14 -10.649 9.113 5.261 97 HH2 TRP 14 HH2 TRP 14 -10.696 6.654 5.168 98 H GLY 15 H GLY 15 -2.341 11.448 2.454 99 1HA GLY 15 1HA GLY 15 -1.621 13.574 1.421 100 2HA GLY 15 2HA GLY 15 -2.950 14.431 2.204 101 H GLY 16 H GLY 16 -0.120 12.491 2.976 102 1HA GLY 16 1HA GLY 16 1.178 14.209 5.094 103 2HA GLY 16 2HA GLY 16 0.068 13.032 5.752 104 H THR 17 H THR 17 1.800 12.233 6.664 105 HA THR 17 HA THR 17 3.893 10.652 5.200 106 HB THR 17 HB THR 17 3.179 9.692 8.016 107 HG1 THR 17 HG1 THR 17 4.590 12.111 7.404 108 1HG2 THR 17 3HG2 THR 17 5.868 10.223 6.579 109 2HG2 THR 17 1HG2 THR 17 5.670 9.591 8.230 110 3HG2 THR 17 2HG2 THR 17 5.088 8.656 6.857 111 H LYS 18 H LYS 18 3.826 8.689 4.646 112 HA LYS 18 HA LYS 18 1.473 6.741 5.107 113 1HB LYS 18 1HB LYS 18 3.214 6.349 2.690 114 2HB LYS 18 2HB LYS 18 1.654 5.734 3.038 115 1HG LYS 18 1HG LYS 18 2.141 8.644 2.189 116 2HG LYS 18 2HG LYS 18 1.557 7.346 1.162 117 1HD LYS 18 1HD LYS 18 -0.539 7.119 2.529 118 2HD LYS 18 2HD LYS 18 0.060 8.289 3.690 119 1HE LYS 18 1HE LYS 18 -1.527 9.459 2.345 120 2HE LYS 18 2HE LYS 18 0.054 10.106 1.922 121 1HZ LYS 18 1HZ LYS 18 0.032 8.716 -0.062 122 2HZ LYS 18 2HZ LYS 18 -1.266 9.709 -0.024 123 H CYS 19 H CYS 19 2.445 4.615 4.620 124 HA CYS 19 HA CYS 19 4.183 4.335 7.041 125 1HB CYS 19 1HB CYS 19 2.783 2.230 5.307 126 2HB CYS 19 2HB CYS 19 3.842 1.767 6.698 127 H CYS 20 H CYS 20 6.068 3.464 7.209 128 HA CYS 20 HA CYS 20 7.964 4.635 5.795 129 1HB CYS 20 1HB CYS 20 8.060 3.624 8.128 130 2HB CYS 20 2HB CYS 20 8.682 2.115 7.460 131 H ARG 21 H ARG 21 7.371 1.170 5.526 132 HA ARG 21 HA ARG 21 9.760 0.657 3.685 133 1HB ARG 21 1HB ARG 21 9.158 -0.748 5.847 134 2HB ARG 21 2HB ARG 21 7.773 -1.375 4.968 135 1HG ARG 21 1HG ARG 21 9.419 -2.393 3.271 136 2HG ARG 21 2HG ARG 21 10.753 -1.741 4.222 137 1HD ARG 21 1HD ARG 21 10.045 -3.120 6.203 138 2HD ARG 21 2HD ARG 21 8.619 -3.701 5.345 139 1HH1 ARG 21 2HH2 ARG 21 8.261 -4.907 3.592 140 2HH1 ARG 21 1HH2 ARG 21 8.843 -6.391 2.682 141 1HH2 ARG 21 1HH1 ARG 21 12.058 -6.141 3.905 142 2HH2 ARG 21 2HH1 ARG 21 10.860 -7.044 2.850 143 H GLY 22 H GLY 22 7.602 1.956 2.861 144 1HA GLY 22 1HA GLY 22 6.383 2.387 0.682 145 2HA GLY 22 2HA GLY 22 7.038 0.891 0.063 146 H ARG 23 H ARG 23 5.083 1.841 2.679 147 HA ARG 23 HA ARG 23 3.073 -0.438 2.220 148 1HB ARG 23 1HB ARG 23 4.236 0.850 4.726 149 2HB ARG 23 2HB ARG 23 2.761 -0.117 4.836 150 1HG ARG 23 1HG ARG 23 5.583 -0.977 4.049 151 2HG ARG 23 2HG ARG 23 4.781 -1.210 5.600 152 1HD ARG 23 1HD ARG 23 3.027 -2.699 4.500 153 2HD ARG 23 2HD ARG 23 3.827 -2.475 2.950 154 1HH1 ARG 23 2HH2 ARG 23 3.339 -3.814 6.206 155 2HH1 ARG 23 1HH2 ARG 23 4.165 -5.282 6.932 156 1HH2 ARG 23 1HH1 ARG 23 6.586 -5.395 4.478 157 2HH2 ARG 23 2HH1 ARG 23 5.891 -6.121 6.013 158 HA PRO 24 HA PRO 24 -0.157 2.795 2.043 159 1HB PRO 24 1HB PRO 24 -2.439 1.221 2.135 160 2HB PRO 24 2HB PRO 24 -1.321 1.203 0.765 161 1HG PRO 24 1HG PRO 24 -1.440 -0.775 3.103 162 2HG PRO 24 2HG PRO 24 -1.366 -1.148 1.365 163 1HD PRO 24 1HD PRO 24 0.889 -1.131 2.997 164 2HD PRO 24 2HD PRO 24 0.977 -0.689 1.265 165 H CYS 25 H CYS 25 -1.860 3.717 3.160 166 HA CYS 25 HA CYS 25 -2.225 2.995 6.117 167 1HB CYS 25 1HB CYS 25 -1.112 5.527 5.142 168 2HB CYS 25 2HB CYS 25 -2.713 5.824 5.876 169 H ARG 26 H ARG 26 -4.300 3.282 6.851 170 HA ARG 26 HA ARG 26 -6.497 4.298 5.133 171 1HB ARG 26 1HB ARG 26 -6.272 1.714 4.574 172 2HB ARG 26 2HB ARG 26 -6.857 1.435 6.212 173 1HG ARG 26 1HG ARG 26 -8.956 2.825 5.622 174 2HG ARG 26 2HG ARG 26 -8.325 2.982 3.991 175 1HD ARG 26 1HD ARG 26 -9.948 1.214 3.941 176 2HD ARG 26 2HD ARG 26 -8.380 0.467 3.705 177 1HH1 ARG 26 2HH2 ARG 26 -7.825 -1.296 4.129 178 2HH1 ARG 26 1HH2 ARG 26 -7.834 -2.747 5.252 179 1HH2 ARG 26 1HH1 ARG 26 -9.855 -1.219 7.580 180 2HH2 ARG 26 2HH1 ARG 26 -8.905 -2.704 7.071 181 H CYS 27 H CYS 27 -8.134 5.078 6.519 182 HA CYS 27 HA CYS 27 -7.033 5.645 9.031 183 1HB CYS 27 1HB CYS 27 -9.745 6.340 7.816 184 2HB CYS 27 2HB CYS 27 -9.571 6.767 9.472 185 H SER 28 H SER 28 -8.293 5.802 10.999 186 HA SER 28 HA SER 28 -8.950 3.263 12.409 187 1HB SER 28 1HB SER 28 -7.806 5.568 13.211 188 2HB SER 28 2HB SER 28 -9.456 6.174 13.338 189 HG SER 28 HG SER 28 -9.885 4.381 14.700 190 H MET 29 H MET 29 -10.837 4.079 13.981 191 HA MET 29 HA MET 29 -13.220 2.762 12.712 192 1HB MET 29 1HB MET 29 -12.719 3.956 15.539 193 2HB MET 29 2HB MET 29 -14.258 3.276 15.090 194 1HG MET 29 1HG MET 29 -11.614 1.691 15.077 195 2HG MET 29 2HG MET 29 -12.862 1.637 16.334 196 1HE MET 29 1HE MET 29 -11.771 -0.972 14.764 197 2HE MET 29 3HE MET 29 -13.013 -1.039 16.054 198 3HE MET 29 2HE MET 29 -13.307 -1.845 14.484 199 H ILE 30 H ILE 30 -12.536 6.065 13.674 200 HA ILE 30 HA ILE 30 -15.407 7.017 13.326 201 HB ILE 30 HB ILE 30 -14.349 9.404 13.646 202 1HG1 ILE 30 1HG1 ILE 30 -11.823 7.897 14.596 203 2HG1 ILE 30 2HG1 ILE 30 -11.924 8.651 13.023 204 1HG2 ILE 30 1HG2 ILE 30 -15.479 8.037 15.482 205 2HG2 ILE 30 2HG2 ILE 30 -13.918 7.289 15.898 206 3HG2 ILE 30 3HG2 ILE 30 -14.174 9.033 16.133 207 1HD1 ILE 30 2HD1 ILE 30 -12.329 10.907 14.048 208 2HD1 ILE 30 3HD1 ILE 30 -12.196 10.186 15.676 209 3HD1 ILE 30 1HD1 ILE 30 -10.798 10.176 14.580 210 H GLY 31 H GLY 31 -12.366 7.480 11.518 211 1HA GLY 31 1HA GLY 31 -12.963 7.275 8.845 212 2HA GLY 31 2HA GLY 31 -13.950 8.689 9.164 213 H THR 32 H THR 32 -12.189 9.974 10.956 214 HA THR 32 HA THR 32 -9.899 10.894 9.100 215 HB THR 32 HB THR 32 -9.879 13.040 10.423 216 HG1 THR 32 HG1 THR 32 -10.994 12.218 12.250 217 1HG2 THR 32 3HG2 THR 32 -11.157 12.962 8.232 218 2HG2 THR 32 1HG2 THR 32 -12.640 12.492 9.104 219 3HG2 THR 32 2HG2 THR 32 -11.906 14.087 9.387 220 H ASN 33 H ASN 33 -7.920 11.479 10.231 221 HA ASN 33 HA ASN 33 -6.116 11.260 11.747 222 1HB ASN 33 1HB ASN 33 -8.239 10.271 13.813 223 2HB ASN 33 2HB ASN 33 -6.555 10.274 14.131 224 1HD2 ASN 33 1HD2 ASN 33 -6.487 13.838 14.768 225 2HD2 ASN 33 2HD2 ASN 33 -5.517 12.300 14.527 226 H CYS 34 H CYS 34 -5.912 9.787 9.948 227 HA CYS 34 HA CYS 34 -6.696 7.086 10.082 228 1HB CYS 34 1HB CYS 34 -4.379 8.279 8.475 229 2HB CYS 34 2HB CYS 34 -4.823 6.603 8.226 230 H GLU 35 H GLU 35 -5.249 5.148 9.813 231 HA GLU 35 HA GLU 35 -2.689 5.253 11.474 232 1HB GLU 35 1HB GLU 35 -4.271 2.665 11.801 233 2HB GLU 35 2HB GLU 35 -3.026 3.347 12.774 234 1HG GLU 35 1HG GLU 35 -4.539 5.061 13.765 235 2HG GLU 35 2HG GLU 35 -5.885 4.433 12.814 236 HE2 GLU 35 HE2 GLU 35 -6.484 1.681 14.782 237 H CYS 36 H CYS 36 -1.657 2.882 11.237 238 HA CYS 36 HA CYS 36 -1.012 2.737 8.261 239 1HB CYS 36 1HB CYS 36 1.005 2.584 10.097 240 2HB CYS 36 2HB CYS 36 0.418 0.962 10.382 241 H THR 37 H THR 37 -1.464 1.004 6.980 242 HA THR 37 HA THR 37 -2.880 -1.467 8.158 243 HB THR 37 HB THR 37 -3.676 -1.932 5.803 244 HG1 THR 37 HG1 THR 37 -2.350 -0.369 4.762 245 1HG2 THR 37 2HG2 THR 37 -5.208 -1.042 7.606 246 2HG2 THR 37 3HG2 THR 37 -4.793 0.630 7.143 247 3HG2 THR 37 1HG2 THR 37 -5.652 -0.440 5.998 248 HA PRO 38 HA PRO 38 1.132 -3.181 6.596 249 1HB PRO 38 1HB PRO 38 1.091 -5.615 7.920 250 2HB PRO 38 2HB PRO 38 1.299 -4.069 8.749 251 1HG PRO 38 1HG PRO 38 -1.274 -5.691 8.455 252 2HG PRO 38 2HG PRO 38 -0.598 -4.981 9.938 253 1HD PRO 38 1HD PRO 38 -2.572 -3.727 8.436 254 2HD PRO 38 2HD PRO 38 -1.378 -2.787 9.358 255 H ARG 39 H ARG 39 1.871 -4.481 5.033 256 HA ARG 39 HA ARG 39 -0.062 -6.082 3.299 257 1HB ARG 39 1HB ARG 39 2.950 -5.493 2.927 258 2HB ARG 39 2HB ARG 39 1.973 -6.473 1.848 259 1HG ARG 39 1HG ARG 39 0.456 -4.442 1.445 260 2HG ARG 39 2HG ARG 39 1.583 -3.464 2.368 261 1HD ARG 39 1HD ARG 39 2.201 -4.995 -0.248 262 2HD ARG 39 2HD ARG 39 1.924 -3.258 -0.091 263 1HH1 ARG 39 2HH2 ARG 39 3.398 -3.404 -1.776 264 2HH1 ARG 39 1HH2 ARG 39 5.157 -3.010 -2.119 265 1HH2 ARG 39 1HH1 ARG 39 6.155 -3.619 1.122 266 2HH2 ARG 39 2HH1 ARG 39 6.614 -3.125 -0.584 267 H LEU 40 H LEU 40 3.142 -6.687 4.769 268 HA LEU 40 HA LEU 40 2.239 -9.515 5.614 269 1HB LEU 40 1HB LEU 40 4.168 -9.424 3.932 270 2HB LEU 40 2HB LEU 40 5.096 -8.475 5.071 271 HG LEU 40 HG LEU 40 4.952 -10.463 6.722 272 1HD1 LEU 40 1HD1 LEU 40 3.872 -11.985 4.252 273 2HD1 LEU 40 2HD1 LEU 40 4.425 -12.731 5.772 274 3HD1 LEU 40 3HD1 LEU 40 2.989 -11.696 5.772 275 1HD2 LEU 40 1HD2 LEU 40 6.997 -10.000 5.373 276 2HD2 LEU 40 2HD2 LEU 40 6.758 -11.746 5.573 277 3HD2 LEU 40 3HD2 LEU 40 6.358 -10.968 4.020 278 H ILE 41 H ILE 41 5.019 -7.759 6.928 279 HA ILE 41 HA ILE 41 3.511 -6.676 9.279 280 HB ILE 41 HB ILE 41 3.813 -9.156 9.891 281 1HG1 ILE 41 1HG1 ILE 41 5.461 -7.226 11.680 282 2HG1 ILE 41 2HG1 ILE 41 3.709 -7.224 11.581 283 1HG2 ILE 41 3HG2 ILE 41 6.113 -9.515 8.751 284 2HG2 ILE 41 1HG2 ILE 41 6.873 -8.558 10.045 285 3HG2 ILE 41 2HG2 ILE 41 6.059 -10.091 10.419 286 1HD1 ILE 41 3HD1 ILE 41 3.615 -9.599 12.443 287 2HD1 ILE 41 1HD1 ILE 41 5.389 -9.578 12.636 288 3HD1 ILE 41 2HD1 ILE 41 4.378 -8.460 13.578 289 H MET 42 H MET 42 4.475 -4.929 9.973 290 HA MET 42 HA MET 42 7.473 -4.436 9.666 291 1HB MET 42 1HB MET 42 6.404 -3.451 7.629 292 2HB MET 42 2HB MET 42 5.272 -2.525 8.602 293 1HG MET 42 1HG MET 42 7.137 -1.132 7.711 294 2HG MET 42 2HG MET 42 7.128 -1.116 9.477 295 1HE MET 42 3HE MET 42 9.664 -0.092 8.107 296 2HE MET 42 2HE MET 42 9.620 -0.396 9.870 297 3HE MET 42 1HE MET 42 10.981 -1.016 8.888 298 H GLU 43 H GLU 43 7.309 -4.976 11.854 299 HA GLU 43 HA GLU 43 7.496 -4.531 14.155 300 1HB GLU 43 1HB GLU 43 8.798 -2.635 13.230 301 2HB GLU 43 2HB GLU 43 7.375 -1.589 13.180 302 1HG GLU 43 1HG GLU 43 7.261 -1.738 15.733 303 2HG GLU 43 2HG GLU 43 8.714 -2.734 15.719 304 HE2 GLU 43 HE2 GLU 43 10.900 -0.116 15.182 305 H GLY 44 H GLY 44 6.186 -4.792 15.583 306 1HA GLY 44 1HA GLY 44 4.359 -4.702 17.150 307 2HA GLY 44 2HA GLY 44 4.285 -3.017 16.695 308 H LEU 45 H LEU 45 3.017 -6.231 15.934 309 HA LEU 45 HA LEU 45 0.775 -5.096 14.223 310 1HB LEU 45 1HB LEU 45 2.125 -7.134 13.528 311 2HB LEU 45 2HB LEU 45 1.523 -8.003 14.926 312 HG LEU 45 HG LEU 45 -0.849 -7.745 14.007 313 1HD1 LEU 45 3HD1 LEU 45 0.562 -6.664 11.471 314 2HD1 LEU 45 1HD1 LEU 45 -1.152 -7.141 11.581 315 3HD1 LEU 45 2HD1 LEU 45 -0.563 -5.754 12.507 316 1HD2 LEU 45 2HD2 LEU 45 0.473 -9.841 13.659 317 2HD2 LEU 45 3HD2 LEU 45 -0.596 -9.521 12.280 318 3HD2 LEU 45 1HD2 LEU 45 1.150 -9.187 12.147 319 H SER 46 H SER 46 -0.726 -4.183 15.424 320 HA SER 46 HA SER 46 -2.029 -5.705 17.781 321 1HB SER 46 1HB SER 46 -2.872 -3.500 18.533 322 2HB SER 46 2HB SER 46 -1.115 -3.522 18.476 323 HG SER 46 HG SER 46 -1.247 -2.460 16.445 324 H PHE 47 H PHE 47 -3.028 -7.016 16.165 325 HA PHE 47 HA PHE 47 -4.817 -5.779 14.094 326 1HB PHE 47 1HB PHE 47 -3.185 -7.783 13.789 327 2HB PHE 47 2HB PHE 47 -4.263 -8.765 14.737 328 HD1 PHE 47 HD2 PHE 47 -3.779 -6.965 11.517 329 HD2 PHE 47 HD1 PHE 47 -6.463 -9.505 13.726 330 HE1 PHE 47 HE2 PHE 47 -5.029 -7.454 9.456 331 HE2 PHE 47 HE1 PHE 47 -7.698 -9.984 11.653 332 HZ PHE 47 HZ PHE 47 -6.988 -8.962 9.517 333 H ALA 48 H ALA 48 -5.492 -8.376 16.458 334 HA ALA 48 HA ALA 48 -8.458 -7.652 16.446 335 1HB ALA 48 1HB ALA 48 -6.967 -10.037 17.763 336 2HB ALA 48 2HB ALA 48 -8.732 -9.818 17.683 337 3HB ALA 48 3HB ALA 48 -7.806 -10.063 16.191 338 HXT ALA 48 HO ALA 48 -6.680 -7.351 20.126 No H/Q in entry = 338 Start of MODEL 8 Raw file had 348 H/Q atoms Start of MODEL 8 1 1H GLU 1 1H GLU 1 6.600 12.306 1.705 2 2H GLU 1 2H GLU 1 7.288 10.822 1.470 3 3H GLU 1 3H GLU 1 5.652 11.006 1.329 4 HA GLU 1 HA GLU 1 5.428 11.545 3.688 5 1HB GLU 1 1HB GLU 1 5.942 9.287 4.586 6 2HB GLU 1 2HB GLU 1 5.102 9.220 3.061 7 1HG GLU 1 1HG GLU 1 7.268 8.584 1.887 8 2HG GLU 1 2HG GLU 1 8.118 8.640 3.428 9 HE1 GLU 1 HE2 GLU 1 6.821 5.694 4.687 10 H ASP 2 H ASP 2 6.396 12.693 5.156 11 HA ASP 2 HA ASP 2 9.463 12.840 5.339 12 1HB ASP 2 1HB ASP 2 8.147 14.937 4.701 13 2HB ASP 2 2HB ASP 2 7.332 14.893 6.253 14 HD1 ASP 2 HD2 ASP 2 10.331 15.082 4.662 15 H ASN 3 H ASN 3 10.200 11.626 6.907 16 HA ASN 3 HA ASN 3 10.663 10.595 8.998 17 1HB ASN 3 1HB ASN 3 8.489 12.276 10.162 18 2HB ASN 3 2HB ASN 3 9.646 11.401 11.123 19 1HD2 ASN 3 1HD2 ASN 3 12.284 13.909 10.702 20 2HD2 ASN 3 2HD2 ASN 3 11.991 12.105 10.872 21 H CYS 4 H CYS 4 9.738 9.309 7.875 22 HA CYS 4 HA CYS 4 7.309 8.113 7.200 23 1HB CYS 4 1HB CYS 4 8.208 6.079 6.992 24 2HB CYS 4 2HB CYS 4 9.317 7.069 6.247 25 H ILE 5 H ILE 5 6.322 5.993 7.703 26 HA ILE 5 HA ILE 5 5.669 5.876 10.747 27 HB ILE 5 HB ILE 5 3.544 4.868 8.762 28 1HG1 ILE 5 1HG1 ILE 5 3.496 7.623 10.039 29 2HG1 ILE 5 2HG1 ILE 5 4.105 7.418 8.419 30 1HG2 ILE 5 1HG2 ILE 5 3.472 4.043 11.108 31 2HG2 ILE 5 2HG2 ILE 5 3.426 5.711 11.725 32 3HG2 ILE 5 3HG2 ILE 5 2.094 5.058 10.746 33 1HD1 ILE 5 3HD1 ILE 5 1.348 6.423 9.192 34 2HD1 ILE 5 1HD1 ILE 5 1.687 7.990 8.421 35 3HD1 ILE 5 2HD1 ILE 5 2.026 6.466 7.565 36 H ALA 6 H ALA 6 7.058 4.193 11.214 37 HA ALA 6 HA ALA 6 7.423 1.901 9.256 38 1HB ALA 6 2HB ALA 6 9.412 2.889 10.529 39 2HB ALA 6 3HB ALA 6 8.700 2.370 12.083 40 3HB ALA 6 1HB ALA 6 9.246 1.163 10.893 41 H GLU 7 H GLU 7 5.088 2.387 11.100 42 HA GLU 7 HA GLU 7 4.697 -0.191 12.661 43 1HB GLU 7 1HB GLU 7 3.178 2.469 12.610 44 2HB GLU 7 2HB GLU 7 2.786 1.157 13.693 45 1HG GLU 7 1HG GLU 7 5.002 1.293 14.818 46 2HG GLU 7 2HG GLU 7 5.511 2.591 13.741 47 HE1 GLU 7 HE2 GLU 7 3.606 5.081 15.210 48 H ASP 8 H ASP 8 2.727 -1.074 13.022 49 HA ASP 8 HA ASP 8 0.773 -1.314 10.625 50 1HB ASP 8 1HB ASP 8 0.917 -3.394 12.810 51 2HB ASP 8 2HB ASP 8 0.016 -3.421 11.312 52 HD1 ASP 8 HD2 ASP 8 1.120 -3.327 9.389 53 H TYR 9 H TYR 9 -0.806 -0.477 11.183 54 HA TYR 9 HA TYR 9 -2.298 1.259 12.047 55 1HB TYR 9 1HB TYR 9 -2.345 -0.815 14.368 56 2HB TYR 9 2HB TYR 9 -3.402 0.570 14.304 57 HD1 TYR 9 HD2 TYR 9 -4.499 0.887 11.640 58 HD2 TYR 9 HD1 TYR 9 -3.399 -2.798 13.541 59 HE1 TYR 9 HE2 TYR 9 -6.056 -0.310 10.209 60 HE2 TYR 9 HE1 TYR 9 -5.060 -3.983 12.181 61 HH TYR 9 HH TYR 9 -6.961 -2.274 9.699 62 H GLY 10 H GLY 10 0.189 1.976 12.109 63 1HA GLY 10 1HA GLY 10 1.116 3.583 14.485 64 2HA GLY 10 2HA GLY 10 1.496 3.854 12.829 65 H LYS 11 H LYS 11 1.292 6.017 13.613 66 HA LYS 11 HA LYS 11 -1.593 7.122 13.239 67 1HB LYS 11 1HB LYS 11 0.810 8.929 13.755 68 2HB LYS 11 2HB LYS 11 -0.872 9.341 13.788 69 1HG LYS 11 1HG LYS 11 -1.260 7.890 15.820 70 2HG LYS 11 2HG LYS 11 0.466 7.530 15.887 71 1HD LYS 11 1HD LYS 11 0.984 9.981 16.147 72 2HD LYS 11 2HD LYS 11 -0.725 10.382 16.079 73 1HE LYS 11 1HE LYS 11 0.568 8.583 18.251 74 2HE LYS 11 2HE LYS 11 0.293 10.314 18.421 75 1HZ LYS 11 1HZ LYS 11 -1.851 8.316 17.977 76 2HZ LYS 11 2HZ LYS 11 -2.085 9.925 18.136 77 H CYS 12 H CYS 12 -2.009 8.133 11.467 78 HA CYS 12 HA CYS 12 -0.012 8.975 9.360 79 1HB CYS 12 1HB CYS 12 -0.701 7.570 7.527 80 2HB CYS 12 2HB CYS 12 -0.676 6.415 8.839 81 H THR 13 H THR 13 -1.133 9.674 7.366 82 HA THR 13 HA THR 13 -4.003 10.560 7.682 83 HB THR 13 HB THR 13 -3.930 12.812 7.702 84 HG1 THR 13 HG1 THR 13 -1.483 12.837 6.273 85 1HG2 THR 13 2HG2 THR 13 -2.248 12.509 9.643 86 2HG2 THR 13 3HG2 THR 13 -0.901 12.628 8.475 87 3HG2 THR 13 1HG2 THR 13 -1.950 14.028 8.768 88 H TRP 14 H TRP 14 -4.891 11.001 5.790 89 HA TRP 14 HA TRP 14 -3.587 9.922 3.216 90 1HB TRP 14 1HB TRP 14 -6.491 10.812 3.751 91 2HB TRP 14 2HB TRP 14 -5.873 10.295 2.197 92 HD1 TRP 14 HD1 TRP 14 -4.226 7.740 4.436 93 HE1 TRP 14 HE1 TRP 14 -5.630 5.557 4.670 94 HE3 TRP 14 HE3 TRP 14 -8.639 9.636 2.604 95 HZ2 TRP 14 HZ2 TRP 14 -8.332 4.865 4.089 96 HZ3 TRP 14 HZ3 TRP 14 -10.606 8.142 2.496 97 HH2 TRP 14 HH2 TRP 14 -10.455 5.795 3.225 98 H GLY 15 H GLY 15 -2.228 11.371 2.590 99 1HA GLY 15 1HA GLY 15 -1.548 13.482 1.421 100 2HA GLY 15 2HA GLY 15 -2.916 14.333 2.140 101 H GLY 16 H GLY 16 -0.103 12.420 3.077 102 1HA GLY 16 1HA GLY 16 0.996 14.187 5.313 103 2HA GLY 16 2HA GLY 16 -0.036 12.903 5.838 104 H THR 17 H THR 17 1.663 12.155 6.820 105 HA THR 17 HA THR 17 3.877 10.700 5.350 106 HB THR 17 HB THR 17 3.198 9.659 8.167 107 HG1 THR 17 HG1 THR 17 4.533 12.120 7.558 108 1HG2 THR 17 2HG2 THR 17 5.145 8.778 6.736 109 2HG2 THR 17 3HG2 THR 17 5.934 10.351 6.894 110 3HG2 THR 17 1HG2 THR 17 5.569 9.359 8.327 111 H LYS 18 H LYS 18 3.893 8.738 4.816 112 HA LYS 18 HA LYS 18 1.573 6.722 5.104 113 1HB LYS 18 1HB LYS 18 3.493 6.453 2.807 114 2HB LYS 18 2HB LYS 18 1.941 5.773 3.023 115 1HG LYS 18 1HG LYS 18 2.418 8.706 2.264 116 2HG LYS 18 2HG LYS 18 1.928 7.425 1.179 117 1HD LYS 18 1HD LYS 18 0.240 8.448 3.557 118 2HD LYS 18 2HD LYS 18 0.069 8.981 1.892 119 1HE LYS 18 1HE LYS 18 -0.553 6.631 1.169 120 2HE LYS 18 2HE LYS 18 -0.385 6.066 2.836 121 1HZ LYS 18 1HZ LYS 18 -2.132 7.576 3.496 122 2HZ LYS 18 2HZ LYS 18 -2.655 6.557 2.331 123 H CYS 19 H CYS 19 2.639 4.632 4.601 124 HA CYS 19 HA CYS 19 4.335 4.293 7.087 125 1HB CYS 19 1HB CYS 19 2.786 2.275 5.420 126 2HB CYS 19 2HB CYS 19 3.912 1.767 6.730 127 H CYS 20 H CYS 20 6.194 3.542 7.239 128 HA CYS 20 HA CYS 20 8.086 4.680 5.843 129 1HB CYS 20 1HB CYS 20 8.219 3.643 8.180 130 2HB CYS 20 2HB CYS 20 8.854 2.161 7.471 131 H ARG 21 H ARG 21 7.655 1.169 5.602 132 HA ARG 21 HA ARG 21 9.900 0.877 3.536 133 1HB ARG 21 1HB ARG 21 9.873 -1.533 4.154 134 2HB ARG 21 2HB ARG 21 9.960 -0.561 5.592 135 1HG ARG 21 1HG ARG 21 7.318 -0.953 5.782 136 2HG ARG 21 2HG ARG 21 7.559 -2.159 4.533 137 1HD ARG 21 1HD ARG 21 7.569 -3.340 6.614 138 2HD ARG 21 2HD ARG 21 9.251 -3.349 6.070 139 1HH1 ARG 21 2HH2 ARG 21 8.719 -4.436 8.361 140 2HH1 ARG 21 1HH2 ARG 21 9.210 -4.113 10.100 141 1HH2 ARG 21 1HH1 ARG 21 9.507 -0.712 9.605 142 2HH2 ARG 21 2HH1 ARG 21 9.628 -2.134 10.759 143 H GLY 22 H GLY 22 7.519 1.930 2.946 144 1HA GLY 22 1HA GLY 22 6.299 2.238 0.747 145 2HA GLY 22 2HA GLY 22 6.986 0.735 0.189 146 H ARG 23 H ARG 23 4.974 1.821 2.704 147 HA ARG 23 HA ARG 23 2.953 -0.469 2.304 148 1HB ARG 23 1HB ARG 23 4.145 0.790 4.805 149 2HB ARG 23 2HB ARG 23 2.702 -0.210 4.924 150 1HG ARG 23 1HG ARG 23 5.519 -1.034 4.036 151 2HG ARG 23 2HG ARG 23 4.829 -1.182 5.636 152 1HD ARG 23 1HD ARG 23 4.700 -3.382 4.758 153 2HD ARG 23 2HD ARG 23 3.046 -2.782 4.758 154 1HH1 ARG 23 2HH2 ARG 23 1.769 -3.814 3.601 155 2HH1 ARG 23 1HH2 ARG 23 1.255 -4.358 1.925 156 1HH2 ARG 23 1HH1 ARG 23 4.177 -3.275 0.448 157 2HH2 ARG 23 2HH1 ARG 23 2.535 -4.071 0.253 158 HA PRO 24 HA PRO 24 -0.247 2.811 2.348 159 1HB PRO 24 1HB PRO 24 -2.531 1.246 2.361 160 2HB PRO 24 2HB PRO 24 -1.405 1.258 0.998 161 1HG PRO 24 1HG PRO 24 -1.548 -0.782 3.276 162 2HG PRO 24 2HG PRO 24 -1.500 -1.105 1.526 163 1HD PRO 24 1HD PRO 24 0.788 -1.168 3.103 164 2HD PRO 24 2HD PRO 24 0.839 -0.649 1.394 165 H CYS 25 H CYS 25 -2.273 3.371 3.479 166 HA CYS 25 HA CYS 25 -2.043 3.032 6.515 167 1HB CYS 25 1HB CYS 25 -1.131 5.051 6.612 168 2HB CYS 25 2HB CYS 25 -1.457 5.427 4.914 169 H ARG 26 H ARG 26 -3.867 2.748 7.473 170 HA ARG 26 HA ARG 26 -6.515 2.703 5.918 171 1HB ARG 26 1HB ARG 26 -5.475 0.635 7.965 172 2HB ARG 26 2HB ARG 26 -7.144 0.743 7.429 173 1HG ARG 26 1HG ARG 26 -6.452 0.253 5.053 174 2HG ARG 26 2HG ARG 26 -4.769 0.185 5.559 175 1HD ARG 26 1HD ARG 26 -5.531 -2.093 5.405 176 2HD ARG 26 2HD ARG 26 -5.289 -1.738 7.121 177 1HH1 ARG 26 2HH2 ARG 26 -5.895 -4.024 6.639 178 2HH1 ARG 26 1HH2 ARG 26 -7.298 -5.128 7.065 179 1HH2 ARG 26 1HH1 ARG 26 -9.609 -2.578 7.033 180 2HH2 ARG 26 2HH1 ARG 26 -9.256 -4.363 7.272 181 H CYS 27 H CYS 27 -7.910 4.081 6.926 182 HA CYS 27 HA CYS 27 -6.959 5.519 9.195 183 1HB CYS 27 1HB CYS 27 -9.816 5.627 8.064 184 2HB CYS 27 2HB CYS 27 -9.133 6.822 9.111 185 H SER 28 H SER 28 -8.405 6.078 11.090 186 HA SER 28 HA SER 28 -9.027 3.829 12.916 187 1HB SER 28 1HB SER 28 -8.320 6.408 13.362 188 2HB SER 28 2HB SER 28 -10.065 6.708 13.288 189 HG SER 28 HG SER 28 -9.306 6.266 15.351 190 H MET 29 H MET 29 -11.133 4.492 14.177 191 HA MET 29 HA MET 29 -13.226 2.790 12.834 192 1HB MET 29 1HB MET 29 -13.121 4.204 15.602 193 2HB MET 29 2HB MET 29 -14.514 3.297 15.070 194 1HG MET 29 1HG MET 29 -13.097 1.196 14.830 195 2HG MET 29 2HG MET 29 -11.696 2.108 15.416 196 1HE MET 29 2HE MET 29 -14.764 -0.002 16.388 197 2HE MET 29 1HE MET 29 -15.310 0.669 17.953 198 3HE MET 29 3HE MET 29 -15.609 1.577 16.443 199 H ILE 30 H ILE 30 -13.022 6.200 13.660 200 HA ILE 30 HA ILE 30 -15.869 6.854 12.788 201 HB ILE 30 HB ILE 30 -13.495 8.707 13.589 202 1HG1 ILE 30 1HG1 ILE 30 -16.111 8.098 15.157 203 2HG1 ILE 30 2HG1 ILE 30 -14.621 7.232 15.452 204 1HG2 ILE 30 2HG2 ILE 30 -16.477 9.435 13.032 205 2HG2 ILE 30 3HG2 ILE 30 -15.245 10.560 13.657 206 3HG2 ILE 30 1HG2 ILE 30 -15.089 9.916 12.028 207 1HD1 ILE 30 2HD1 ILE 30 -13.429 9.358 16.088 208 2HD1 ILE 30 3HD1 ILE 30 -14.962 10.253 15.902 209 3HD1 ILE 30 1HD1 ILE 30 -14.820 8.978 17.129 210 H GLY 31 H GLY 31 -12.610 7.757 11.668 211 1HA GLY 31 1HA GLY 31 -12.607 7.266 8.881 212 2HA GLY 31 2HA GLY 31 -13.691 8.652 8.981 213 H THR 32 H THR 32 -12.552 10.170 10.889 214 HA THR 32 HA THR 32 -10.015 11.256 9.579 215 HB THR 32 HB THR 32 -10.218 13.133 11.251 216 HG1 THR 32 HG1 THR 32 -12.687 11.841 11.867 217 1HG2 THR 32 3HG2 THR 32 -11.347 13.378 8.987 218 2HG2 THR 32 1HG2 THR 32 -12.852 12.695 9.657 219 3HG2 THR 32 2HG2 THR 32 -12.232 14.249 10.260 220 H ASN 33 H ASN 33 -8.196 11.665 10.804 221 HA ASN 33 HA ASN 33 -6.377 11.272 12.267 222 1HB ASN 33 1HB ASN 33 -8.313 11.369 14.190 223 2HB ASN 33 2HB ASN 33 -8.186 9.652 14.211 224 1HD2 ASN 33 1HD2 ASN 33 -5.206 11.831 15.984 225 2HD2 ASN 33 2HD2 ASN 33 -6.562 12.619 15.031 226 H CYS 34 H CYS 34 -6.385 9.938 10.152 227 HA CYS 34 HA CYS 34 -6.917 7.141 10.153 228 1HB CYS 34 1HB CYS 34 -4.912 8.585 8.385 229 2HB CYS 34 2HB CYS 34 -5.523 6.986 8.057 230 H GLU 35 H GLU 35 -5.277 5.366 9.694 231 HA GLU 35 HA GLU 35 -2.769 5.573 11.473 232 1HB GLU 35 1HB GLU 35 -4.547 3.062 11.423 233 2HB GLU 35 2HB GLU 35 -3.250 3.342 12.476 234 1HG GLU 35 1HG GLU 35 -4.396 5.136 13.738 235 2HG GLU 35 2HG GLU 35 -5.834 4.974 12.732 236 HE1 GLU 35 HE2 GLU 35 -6.925 1.981 14.105 237 H CYS 36 H CYS 36 -1.808 3.115 11.248 238 HA CYS 36 HA CYS 36 -0.900 2.934 8.284 239 1HB CYS 36 1HB CYS 36 1.031 2.884 10.217 240 2HB CYS 36 2HB CYS 36 0.393 1.270 10.530 241 H THR 37 H THR 37 -0.457 0.700 7.615 242 HA THR 37 HA THR 37 -2.255 -1.236 6.992 243 HB THR 37 HB THR 37 -0.161 -2.945 7.459 244 HG1 THR 37 HG1 THR 37 0.982 -0.446 8.104 245 1HG2 THR 37 1HG2 THR 37 -0.743 -1.612 5.313 246 2HG2 THR 37 2HG2 THR 37 0.415 -0.382 5.896 247 3HG2 THR 37 3HG2 THR 37 0.983 -2.034 5.539 248 HA PRO 38 HA PRO 38 -3.648 -4.075 10.318 249 1HB PRO 38 1HB PRO 38 -3.824 -6.481 8.986 250 2HB PRO 38 2HB PRO 38 -4.905 -5.123 8.642 251 1HG PRO 38 1HG PRO 38 -2.377 -5.932 7.107 252 2HG PRO 38 2HG PRO 38 -3.980 -5.537 6.438 253 1HD PRO 38 1HD PRO 38 -1.870 -3.658 6.654 254 2HD PRO 38 2HD PRO 38 -3.592 -3.187 6.664 255 H ARG 39 H ARG 39 -2.916 -5.566 11.770 256 HA ARG 39 HA ARG 39 -0.009 -5.609 12.209 257 1HB ARG 39 1HB ARG 39 -2.194 -7.265 13.646 258 2HB ARG 39 2HB ARG 39 -0.553 -7.010 14.212 259 1HG ARG 39 1HG ARG 39 -1.013 -4.494 14.323 260 2HG ARG 39 2HG ARG 39 -2.687 -4.822 13.902 261 1HD ARG 39 1HD ARG 39 -1.247 -5.833 16.427 262 2HD ARG 39 2HD ARG 39 -2.339 -4.460 16.348 263 1HH1 ARG 39 2HH2 ARG 39 -2.055 -6.214 18.337 264 2HH1 ARG 39 1HH2 ARG 39 -3.245 -7.284 19.235 265 1HH2 ARG 39 1HH1 ARG 39 -5.273 -7.717 16.486 266 2HH2 ARG 39 2HH1 ARG 39 -4.943 -8.077 18.254 267 H LEU 40 H LEU 40 1.396 -7.333 12.400 268 HA LEU 40 HA LEU 40 1.574 -8.963 10.051 269 1HB LEU 40 1HB LEU 40 3.564 -9.938 11.027 270 2HB LEU 40 2HB LEU 40 3.567 -8.237 11.344 271 HG LEU 40 HG LEU 40 2.702 -10.233 13.532 272 1HD1 LEU 40 2HD1 LEU 40 4.919 -10.998 12.706 273 2HD1 LEU 40 3HD1 LEU 40 5.598 -9.366 12.933 274 3HD1 LEU 40 1HD1 LEU 40 5.048 -10.318 14.335 275 1HD2 LEU 40 3HD2 LEU 40 3.945 -7.401 13.728 276 2HD2 LEU 40 1HD2 LEU 40 2.258 -7.825 14.104 277 3HD2 LEU 40 2HD2 LEU 40 3.563 -8.460 15.108 278 H ILE 41 H ILE 41 1.564 -11.098 9.643 279 HA ILE 41 HA ILE 41 0.513 -13.235 9.435 280 HB ILE 41 HB ILE 41 -0.911 -12.825 12.197 281 1HG1 ILE 41 1HG1 ILE 41 1.488 -13.057 12.675 282 2HG1 ILE 41 2HG1 ILE 41 0.642 -14.504 13.118 283 1HG2 ILE 41 2HG2 ILE 41 -0.682 -15.289 10.323 284 2HG2 ILE 41 3HG2 ILE 41 -1.366 -15.312 11.967 285 3HG2 ILE 41 1HG2 ILE 41 -2.157 -14.371 10.703 286 1HD1 ILE 41 1HD1 ILE 41 1.561 -15.685 11.048 287 2HD1 ILE 41 2HD1 ILE 41 2.440 -14.191 10.622 288 3HD1 ILE 41 3HD1 ILE 41 2.832 -15.060 12.122 289 H MET 42 H MET 42 -1.219 -13.316 8.108 290 HA MET 42 HA MET 42 -2.612 -10.939 7.309 291 1HB MET 42 1HB MET 42 -2.134 -13.085 5.942 292 2HB MET 42 2HB MET 42 -3.474 -13.881 6.755 293 1HG MET 42 1HG MET 42 -5.067 -12.190 5.734 294 2HG MET 42 2HG MET 42 -3.689 -11.343 4.994 295 1HE MET 42 2HE MET 42 -4.709 -11.583 2.567 296 2HE MET 42 1HE MET 42 -5.271 -13.130 1.867 297 3HE MET 42 3HE MET 42 -6.148 -12.405 3.247 298 H GLU 43 H GLU 43 -4.455 -10.022 7.729 299 HA GLU 43 HA GLU 43 -6.388 -9.264 8.877 300 1HB GLU 43 1HB GLU 43 -7.314 -11.681 8.716 301 2HB GLU 43 2HB GLU 43 -6.625 -12.027 10.302 302 1HG GLU 43 1HG GLU 43 -8.082 -10.171 11.279 303 2HG GLU 43 2HG GLU 43 -8.756 -9.874 9.680 304 HE1 GLU 43 HE2 GLU 43 -10.739 -12.737 9.619 305 H GLY 44 H GLY 44 -6.592 -8.256 10.804 306 1HA GLY 44 1HA GLY 44 -4.175 -7.555 12.247 307 2HA GLY 44 2HA GLY 44 -5.783 -7.076 12.733 308 H LEU 45 H LEU 45 -3.166 -9.051 13.429 309 HA LEU 45 HA LEU 45 -4.541 -10.572 15.708 310 1HB LEU 45 1HB LEU 45 -4.550 -11.799 13.472 311 2HB LEU 45 2HB LEU 45 -2.805 -11.805 13.435 312 HG LEU 45 HG LEU 45 -4.434 -13.106 15.716 313 1HD1 LEU 45 1HD1 LEU 45 -5.212 -14.088 13.560 314 2HD1 LEU 45 2HD1 LEU 45 -3.536 -14.444 13.079 315 3HD1 LEU 45 3HD1 LEU 45 -4.268 -15.279 14.473 316 1HD2 LEU 45 1HD2 LEU 45 -1.542 -13.630 14.730 317 2HD2 LEU 45 2HD2 LEU 45 -2.015 -12.920 16.292 318 3HD2 LEU 45 3HD2 LEU 45 -2.392 -14.607 15.952 319 H SER 46 H SER 46 -1.372 -10.158 14.139 320 HA SER 46 HA SER 46 0.817 -9.666 14.928 321 1HB SER 46 1HB SER 46 -0.397 -7.852 16.335 322 2HB SER 46 2HB SER 46 -0.413 -8.960 17.701 323 HG SER 46 HG SER 46 1.879 -9.117 17.438 324 H PHE 47 H PHE 47 1.654 -11.611 14.815 325 HA PHE 47 HA PHE 47 2.842 -13.559 15.442 326 1HB PHE 47 1HB PHE 47 2.363 -12.575 18.360 327 2HB PHE 47 2HB PHE 47 3.440 -13.854 17.899 328 HD1 PHE 47 HD1 PHE 47 5.544 -13.359 16.522 329 HD2 PHE 47 HD2 PHE 47 3.078 -10.220 18.129 330 HE1 PHE 47 HE1 PHE 47 7.397 -11.758 16.267 331 HE2 PHE 47 HE2 PHE 47 4.935 -8.631 17.852 332 HZ PHE 47 HZ PHE 47 7.097 -9.395 16.928 333 H ALA 48 H ALA 48 1.769 -15.327 14.937 334 HA ALA 48 HA ALA 48 -0.626 -16.326 16.586 335 1HB ALA 48 3HB ALA 48 0.360 -17.141 13.759 336 2HB ALA 48 1HB ALA 48 -1.069 -17.794 14.597 337 3HB ALA 48 2HB ALA 48 -1.024 -16.085 14.139 338 HXT ALA 48 HO ALA 48 2.451 -18.968 16.029 No H/Q in entry = 338 Start of MODEL 9 Raw file had 348 H/Q atoms Start of MODEL 9 1 1H GLU 1 2H GLU 1 15.514 6.657 4.069 2 2H GLU 1 3H GLU 1 14.063 5.867 4.052 3 3H GLU 1 1H GLU 1 14.613 6.616 2.685 4 HA GLU 1 HA GLU 1 14.441 8.806 3.711 5 1HB GLU 1 1HB GLU 1 11.969 8.945 3.798 6 2HB GLU 1 2HB GLU 1 12.506 8.011 2.425 7 1HG GLU 1 1HG GLU 1 11.857 5.857 3.650 8 2HG GLU 1 2HG GLU 1 11.286 6.821 5.002 9 HE2 GLU 1 HE2 GLU 1 9.024 6.254 1.779 10 H ASP 2 H ASP 2 14.592 9.892 5.531 11 HA ASP 2 HA ASP 2 14.039 8.546 8.265 12 1HB ASP 2 1HB ASP 2 15.651 10.108 9.201 13 2HB ASP 2 2HB ASP 2 16.390 9.178 7.929 14 HD2 ASP 2 HD2 ASP 2 17.709 10.969 8.727 15 H ASN 3 H ASN 3 11.746 9.073 7.464 16 HA ASN 3 HA ASN 3 10.530 10.724 9.257 17 1HB ASN 3 1HB ASN 3 9.412 12.468 8.028 18 2HB ASN 3 2HB ASN 3 11.073 12.866 8.356 19 1HD2 ASN 3 1HD2 ASN 3 11.946 13.284 4.850 20 2HD2 ASN 3 2HD2 ASN 3 12.593 12.949 6.533 21 H CYS 4 H CYS 4 9.671 8.923 9.119 22 HA CYS 4 HA CYS 4 7.420 8.164 7.123 23 1HB CYS 4 1HB CYS 4 8.189 6.045 6.982 24 2HB CYS 4 2HB CYS 4 9.301 7.026 6.161 25 H ILE 5 H ILE 5 6.444 6.020 7.733 26 HA ILE 5 HA ILE 5 5.808 6.007 10.796 27 HB ILE 5 HB ILE 5 3.742 4.967 8.753 28 1HG1 ILE 5 1HG1 ILE 5 3.781 7.610 10.218 29 2HG1 ILE 5 2HG1 ILE 5 4.122 7.453 8.519 30 1HG2 ILE 5 2HG2 ILE 5 3.669 3.946 11.104 31 2HG2 ILE 5 3HG2 ILE 5 3.396 5.586 11.757 32 3HG2 ILE 5 1HG2 ILE 5 2.239 4.830 10.655 33 1HD1 ILE 5 2HD1 ILE 5 1.891 6.514 8.019 34 2HD1 ILE 5 3HD1 ILE 5 1.452 6.671 9.735 35 3HD1 ILE 5 1HD1 ILE 5 1.814 8.122 8.781 36 H ALA 6 H ALA 6 7.193 4.389 11.403 37 HA ALA 6 HA ALA 6 7.852 2.163 9.451 38 1HB ALA 6 2HB ALA 6 9.660 3.250 10.926 39 2HB ALA 6 3HB ALA 6 8.844 2.638 12.394 40 3HB ALA 6 1HB ALA 6 9.572 1.506 11.228 41 H GLU 7 H GLU 7 5.336 2.473 11.128 42 HA GLU 7 HA GLU 7 4.904 -0.435 11.988 43 1HB GLU 7 1HB GLU 7 4.205 2.250 13.372 44 2HB GLU 7 2HB GLU 7 3.327 0.837 13.837 45 1HG GLU 7 1HG GLU 7 6.365 1.169 14.120 46 2HG GLU 7 2HG GLU 7 5.176 1.325 15.397 47 HE1 GLU 7 HE2 GLU 7 4.636 -2.080 15.843 48 H ASP 8 H ASP 8 3.312 -1.524 11.912 49 HA ASP 8 HA ASP 8 0.904 -0.994 10.154 50 1HB ASP 8 1HB ASP 8 1.162 -3.220 12.175 51 2HB ASP 8 2HB ASP 8 0.087 -3.107 10.809 52 HD2 ASP 8 HD2 ASP 8 3.233 -3.712 11.737 53 H TYR 9 H TYR 9 -0.740 -0.253 10.933 54 HA TYR 9 HA TYR 9 -2.226 1.297 12.098 55 1HB TYR 9 1HB TYR 9 -1.602 -0.664 14.446 56 2HB TYR 9 2HB TYR 9 -2.878 0.517 14.464 57 HD1 TYR 9 HD2 TYR 9 -4.387 0.467 12.031 58 HD2 TYR 9 HD1 TYR 9 -2.332 -2.874 13.799 59 HE1 TYR 9 HE2 TYR 9 -5.973 -1.063 10.996 60 HE2 TYR 9 HE1 TYR 9 -3.990 -4.387 12.830 61 HH TYR 9 HH TYR 9 -6.674 -3.167 10.830 62 H GLY 10 H GLY 10 0.742 1.927 12.175 63 1HA GLY 10 1HA GLY 10 1.059 3.784 14.540 64 2HA GLY 10 2HA GLY 10 2.066 3.855 13.178 65 H LYS 11 H LYS 11 0.903 5.878 14.303 66 HA LYS 11 HA LYS 11 -1.683 6.709 12.996 67 1HB LYS 11 1HB LYS 11 -1.000 7.612 15.191 68 2HB LYS 11 2HB LYS 11 0.206 8.669 14.411 69 1HG LYS 11 1HG LYS 11 -1.697 9.859 13.232 70 2HG LYS 11 2HG LYS 11 -2.838 8.707 13.905 71 1HD LYS 11 1HD LYS 11 -3.059 10.697 15.183 72 2HD LYS 11 2HD LYS 11 -2.304 9.512 16.241 73 1HE LYS 11 1HE LYS 11 -0.035 10.606 15.840 74 2HE LYS 11 2HE LYS 11 -0.786 11.761 14.729 75 1HZ LYS 11 1HZ LYS 11 -1.485 11.460 17.599 76 2HZ LYS 11 2HZ LYS 11 -2.169 12.533 16.573 77 H CYS 12 H CYS 12 -1.979 7.814 11.589 78 HA CYS 12 HA CYS 12 0.006 8.921 9.483 79 1HB CYS 12 1HB CYS 12 -0.679 7.435 7.712 80 2HB CYS 12 2HB CYS 12 -0.552 6.350 9.070 81 H THR 13 H THR 13 -1.198 9.479 7.474 82 HA THR 13 HA THR 13 -3.983 10.618 7.875 83 HB THR 13 HB THR 13 -2.586 12.726 6.412 84 HG1 THR 13 HG1 THR 13 -1.465 12.219 8.998 85 1HG2 THR 13 2HG2 THR 13 -4.596 13.128 7.764 86 2HG2 THR 13 3HG2 THR 13 -3.656 12.848 9.279 87 3HG2 THR 13 1HG2 THR 13 -3.270 14.228 8.210 88 H TRP 14 H TRP 14 -4.923 11.165 6.029 89 HA TRP 14 HA TRP 14 -3.999 9.820 3.395 90 1HB TRP 14 1HB TRP 14 -6.824 10.765 4.183 91 2HB TRP 14 2HB TRP 14 -6.353 10.272 2.570 92 HD1 TRP 14 HD1 TRP 14 -4.598 7.677 4.750 93 HE1 TRP 14 HE1 TRP 14 -6.028 5.521 5.045 94 HE3 TRP 14 HE3 TRP 14 -9.032 9.594 2.973 95 HZ2 TRP 14 HZ2 TRP 14 -8.735 4.837 4.504 96 HZ3 TRP 14 HZ3 TRP 14 -11.008 8.107 2.898 97 HH2 TRP 14 HH2 TRP 14 -10.860 5.766 3.650 98 H GLY 15 H GLY 15 -2.624 11.267 2.756 99 1HA GLY 15 1HA GLY 15 -1.882 13.391 1.653 100 2HA GLY 15 2HA GLY 15 -3.266 14.252 2.361 101 H GLY 16 H GLY 16 -0.443 12.325 3.217 102 1HA GLY 16 1HA GLY 16 0.238 13.786 5.881 103 2HA GLY 16 2HA GLY 16 -0.487 12.245 5.867 104 H THR 17 H THR 17 1.316 11.767 7.015 105 HA THR 17 HA THR 17 3.597 10.587 5.337 106 HB THR 17 HB THR 17 3.268 9.664 8.260 107 HG1 THR 17 HG1 THR 17 4.466 12.097 7.344 108 1HG2 THR 17 2HG2 THR 17 5.094 8.654 6.827 109 2HG2 THR 17 3HG2 THR 17 5.785 10.248 6.521 110 3HG2 THR 17 1HG2 THR 17 5.754 9.576 8.166 111 H LYS 18 H LYS 18 3.715 8.482 4.955 112 HA LYS 18 HA LYS 18 1.505 6.453 5.689 113 1HB LYS 18 1HB LYS 18 2.956 6.112 3.069 114 2HB LYS 18 2HB LYS 18 1.518 5.378 3.662 115 1HG LYS 18 1HG LYS 18 0.195 7.522 3.421 116 2HG LYS 18 2HG LYS 18 1.612 8.300 2.735 117 1HD LYS 18 1HD LYS 18 0.203 7.696 0.911 118 2HD LYS 18 2HD LYS 18 1.628 6.666 0.820 119 1HE LYS 18 1HE LYS 18 0.332 4.742 1.798 120 2HE LYS 18 2HE LYS 18 -1.091 5.769 2.025 121 1HZ LYS 18 1HZ LYS 18 -1.220 4.441 0.025 122 2HZ LYS 18 2HZ LYS 18 0.165 5.072 -0.574 123 H CYS 19 H CYS 19 2.525 4.367 5.081 124 HA CYS 19 HA CYS 19 4.602 4.194 7.221 125 1HB CYS 19 1HB CYS 19 2.885 2.047 5.998 126 2HB CYS 19 2HB CYS 19 4.406 1.514 6.743 127 H CYS 20 H CYS 20 6.386 3.429 7.189 128 HA CYS 20 HA CYS 20 8.128 4.689 5.763 129 1HB CYS 20 1HB CYS 20 8.392 3.550 8.024 130 2HB CYS 20 2HB CYS 20 9.050 2.120 7.232 131 H ARG 21 H ARG 21 7.697 1.208 5.330 132 HA ARG 21 HA ARG 21 9.761 1.015 3.069 133 1HB ARG 21 1HB ARG 21 9.715 -0.591 5.193 134 2HB ARG 21 2HB ARG 21 8.244 -1.290 4.527 135 1HG ARG 21 1HG ARG 21 9.599 -2.031 2.484 136 2HG ARG 21 2HG ARG 21 11.030 -1.272 3.179 137 1HD ARG 21 1HD ARG 21 10.915 -2.839 5.165 138 2HD ARG 21 2HD ARG 21 9.419 -3.535 4.546 139 1HH1 ARG 21 2HH2 ARG 21 12.960 -2.991 4.723 140 2HH1 ARG 21 1HH2 ARG 21 14.270 -4.012 3.943 141 1HH2 ARG 21 1HH1 ARG 21 12.043 -5.703 1.923 142 2HH2 ARG 21 2HH1 ARG 21 13.781 -5.452 2.455 143 H GLY 22 H GLY 22 7.333 2.156 2.799 144 1HA GLY 22 1HA GLY 22 5.800 2.610 0.855 145 2HA GLY 22 2HA GLY 22 6.495 1.238 0.034 146 H ARG 23 H ARG 23 4.777 1.797 2.928 147 HA ARG 23 HA ARG 23 2.864 -0.553 2.440 148 1HB ARG 23 1HB ARG 23 4.165 0.598 4.930 149 2HB ARG 23 2HB ARG 23 2.834 -0.517 5.098 150 1HG ARG 23 1HG ARG 23 5.591 -1.018 3.814 151 2HG ARG 23 2HG ARG 23 5.116 -1.446 5.446 152 1HD ARG 23 1HD ARG 23 3.395 -3.073 4.576 153 2HD ARG 23 2HD ARG 23 3.797 -2.652 2.910 154 1HH1 ARG 23 2HH2 ARG 23 5.519 -2.838 1.646 155 2HH1 ARG 23 1HH2 ARG 23 6.941 -3.918 1.222 156 1HH2 ARG 23 1HH1 ARG 23 7.000 -5.412 4.332 157 2HH2 ARG 23 2HH1 ARG 23 7.727 -5.284 2.652 158 HA PRO 24 HA PRO 24 -0.255 2.699 2.389 159 1HB PRO 24 1HB PRO 24 -2.622 1.168 2.450 160 2HB PRO 24 2HB PRO 24 -1.529 1.273 1.068 161 1HG PRO 24 1HG PRO 24 -1.640 -0.912 3.193 162 2HG PRO 24 2HG PRO 24 -1.577 -1.107 1.426 163 1HD PRO 24 1HD PRO 24 0.705 -1.318 2.943 164 2HD PRO 24 2HD PRO 24 0.763 -0.541 1.335 165 H CYS 25 H CYS 25 -2.245 3.449 3.360 166 HA CYS 25 HA CYS 25 -2.383 3.141 6.392 167 1HB CYS 25 1HB CYS 25 -1.147 5.058 6.431 168 2HB CYS 25 2HB CYS 25 -1.661 5.593 4.827 169 H ARG 26 H ARG 26 -4.303 2.916 7.063 170 HA ARG 26 HA ARG 26 -6.760 3.630 5.397 171 1HB ARG 26 1HB ARG 26 -6.434 0.956 6.912 172 2HB ARG 26 2HB ARG 26 -7.932 1.563 6.238 173 1HG ARG 26 1HG ARG 26 -5.444 0.680 4.679 174 2HG ARG 26 2HG ARG 26 -6.971 -0.165 4.788 175 1HD ARG 26 1HD ARG 26 -6.465 2.509 3.335 176 2HD ARG 26 2HD ARG 26 -6.661 0.933 2.580 177 1HH1 ARG 26 2HH2 ARG 26 -7.412 3.135 1.496 178 2HH1 ARG 26 1HH2 ARG 26 -9.015 3.781 0.880 179 1HH2 ARG 26 1HH1 ARG 26 -10.861 2.071 3.232 180 2HH2 ARG 26 2HH1 ARG 26 -10.835 3.217 1.799 181 H CYS 27 H CYS 27 -8.122 4.794 6.658 182 HA CYS 27 HA CYS 27 -7.023 5.718 9.109 183 1HB CYS 27 1HB CYS 27 -9.886 6.282 8.094 184 2HB CYS 27 2HB CYS 27 -9.072 7.221 9.301 185 H SER 28 H SER 28 -8.297 6.072 11.122 186 HA SER 28 HA SER 28 -9.326 3.733 12.600 187 1HB SER 28 1HB SER 28 -9.400 6.821 13.032 188 2HB SER 28 2HB SER 28 -10.029 5.724 14.234 189 HG SER 28 HG SER 28 -7.408 5.665 13.208 190 H MET 29 H MET 29 -11.425 4.095 13.842 191 HA MET 29 HA MET 29 -13.574 3.207 12.002 192 1HB MET 29 1HB MET 29 -13.413 3.769 15.057 193 2HB MET 29 2HB MET 29 -14.918 3.336 14.302 194 1HG MET 29 1HG MET 29 -13.936 1.166 13.458 195 2HG MET 29 2HG MET 29 -12.395 1.567 14.252 196 1HE MET 29 2HE MET 29 -12.632 -0.797 15.579 197 2HE MET 29 1HE MET 29 -14.044 -1.211 16.596 198 3HE MET 29 3HE MET 29 -14.227 -1.098 14.821 199 H ILE 30 H ILE 30 -12.950 6.245 13.568 200 HA ILE 30 HA ILE 30 -15.695 7.455 13.005 201 HB ILE 30 HB ILE 30 -13.069 8.764 14.053 202 1HG1 ILE 30 1HG1 ILE 30 -15.705 8.162 15.589 203 2HG1 ILE 30 2HG1 ILE 30 -14.332 7.078 15.618 204 1HG2 ILE 30 2HG2 ILE 30 -15.934 9.972 13.814 205 2HG2 ILE 30 3HG2 ILE 30 -14.548 10.766 14.602 206 3HG2 ILE 30 1HG2 ILE 30 -14.514 10.477 12.867 207 1HD1 ILE 30 1HD1 ILE 30 -12.861 8.865 16.623 208 2HD1 ILE 30 2HD1 ILE 30 -14.278 9.945 16.722 209 3HD1 ILE 30 3HD1 ILE 30 -14.257 8.423 17.635 210 H GLY 31 H GLY 31 -12.375 8.206 11.954 211 1HA GLY 31 1HA GLY 31 -12.450 8.135 9.135 212 2HA GLY 31 2HA GLY 31 -13.399 9.587 9.438 213 H THR 32 H THR 32 -12.118 10.723 11.496 214 HA THR 32 HA THR 32 -9.470 11.720 10.317 215 HB THR 32 HB THR 32 -9.502 13.399 12.204 216 HG1 THR 32 HG1 THR 32 -12.123 12.342 12.600 217 1HG2 THR 32 3HG2 THR 32 -10.491 14.042 9.958 218 2HG2 THR 32 1HG2 THR 32 -12.095 13.471 10.489 219 3HG2 THR 32 2HG2 THR 32 -11.328 14.859 11.296 220 H ASN 33 H ASN 33 -7.648 11.763 11.616 221 HA ASN 33 HA ASN 33 -5.896 10.882 12.965 222 1HB ASN 33 1HB ASN 33 -8.196 9.735 14.739 223 2HB ASN 33 2HB ASN 33 -6.550 9.349 15.019 224 1HD2 ASN 33 1HD2 ASN 33 -5.817 12.579 16.503 225 2HD2 ASN 33 2HD2 ASN 33 -5.122 11.039 15.787 226 H CYS 34 H CYS 34 -6.053 9.915 10.726 227 HA CYS 34 HA CYS 34 -6.871 7.159 10.334 228 1HB CYS 34 1HB CYS 34 -4.718 8.640 8.775 229 2HB CYS 34 2HB CYS 34 -5.499 7.175 8.246 230 H GLU 35 H GLU 35 -5.364 5.290 9.766 231 HA GLU 35 HA GLU 35 -2.760 5.293 11.405 232 1HB GLU 35 1HB GLU 35 -4.416 2.754 11.563 233 2HB GLU 35 2HB GLU 35 -3.128 3.317 12.561 234 1HG GLU 35 1HG GLU 35 -4.533 4.984 13.725 235 2HG GLU 35 2HG GLU 35 -5.931 4.527 12.752 236 HE2 GLU 35 HE2 GLU 35 -6.617 1.592 14.423 237 H CYS 36 H CYS 36 -1.795 3.030 11.045 238 HA CYS 36 HA CYS 36 -1.280 2.776 8.021 239 1HB CYS 36 1HB CYS 36 0.501 2.273 10.465 240 2HB CYS 36 2HB CYS 36 0.788 1.251 9.158 241 H THR 37 H THR 37 -0.638 0.564 7.525 242 HA THR 37 HA THR 37 -2.490 -1.370 7.085 243 HB THR 37 HB THR 37 -0.231 -3.013 7.344 244 HG1 THR 37 HG1 THR 37 0.917 -1.590 8.640 245 1HG2 THR 37 3HG2 THR 37 -1.286 -2.059 5.253 246 2HG2 THR 37 1HG2 THR 37 -0.433 -0.538 5.531 247 3HG2 THR 37 2HG2 THR 37 0.511 -2.015 5.174 248 HA PRO 38 HA PRO 38 -3.585 -4.302 10.398 249 1HB PRO 38 1HB PRO 38 -3.680 -6.705 9.055 250 2HB PRO 38 2HB PRO 38 -4.840 -5.401 8.760 251 1HG PRO 38 1HG PRO 38 -2.329 -6.056 7.133 252 2HG PRO 38 2HG PRO 38 -3.980 -5.764 6.526 253 1HD PRO 38 1HD PRO 38 -2.013 -3.756 6.654 254 2HD PRO 38 2HD PRO 38 -3.760 -3.386 6.800 255 H ARG 39 H ARG 39 -2.756 -5.832 11.787 256 HA ARG 39 HA ARG 39 -0.029 -5.439 12.465 257 1HB ARG 39 1HB ARG 39 -1.964 -6.197 13.979 258 2HB ARG 39 2HB ARG 39 -1.843 -7.816 13.324 259 1HG ARG 39 1HG ARG 39 -0.781 -7.667 15.535 260 2HG ARG 39 2HG ARG 39 0.399 -8.116 14.326 261 1HD ARG 39 1HD ARG 39 1.403 -6.545 15.916 262 2HD ARG 39 2HD ARG 39 1.371 -5.834 14.306 263 1HH1 ARG 39 2HH2 ARG 39 2.256 -4.105 14.922 264 2HH1 ARG 39 1HH2 ARG 39 1.923 -2.373 15.428 265 1HH2 ARG 39 1HH1 ARG 39 -1.218 -3.092 16.640 266 2HH2 ARG 39 2HH1 ARG 39 0.087 -1.839 16.336 267 H LEU 40 H LEU 40 1.718 -6.066 11.656 268 HA LEU 40 HA LEU 40 2.271 -8.848 10.574 269 1HB LEU 40 1HB LEU 40 1.398 -7.324 8.676 270 2HB LEU 40 2HB LEU 40 2.734 -6.232 8.977 271 HG LEU 40 HG LEU 40 4.366 -8.017 8.276 272 1HD1 LEU 40 1HD1 LEU 40 1.864 -9.695 7.556 273 2HD1 LEU 40 2HD1 LEU 40 3.540 -10.075 7.083 274 3HD1 LEU 40 3HD1 LEU 40 3.081 -10.104 8.792 275 1HD2 LEU 40 2HD2 LEU 40 3.528 -6.325 6.638 276 2HD2 LEU 40 3HD2 LEU 40 3.849 -7.876 5.840 277 3HD2 LEU 40 1HD2 LEU 40 2.172 -7.391 6.196 278 H ILE 41 H ILE 41 4.506 -9.309 10.482 279 HA ILE 41 HA ILE 41 5.838 -8.443 12.885 280 HB ILE 41 HB ILE 41 7.945 -9.824 11.770 281 1HG1 ILE 41 1HG1 ILE 41 7.175 -11.635 10.245 282 2HG1 ILE 41 2HG1 ILE 41 5.647 -10.839 9.960 283 1HG2 ILE 41 1HG2 ILE 41 6.471 -10.563 13.673 284 2HG2 ILE 41 2HG2 ILE 41 5.221 -11.109 12.527 285 3HG2 ILE 41 3HG2 ILE 41 6.810 -11.913 12.584 286 1HD1 ILE 41 1HD1 ILE 41 8.405 -9.680 9.162 287 2HD1 ILE 41 2HD1 ILE 41 7.323 -10.598 8.088 288 3HD1 ILE 41 3HD1 ILE 41 6.808 -9.016 8.702 289 H MET 42 H MET 42 6.570 -6.532 13.194 290 HA MET 42 HA MET 42 8.773 -5.284 11.536 291 1HB MET 42 1HB MET 42 6.057 -3.841 11.950 292 2HB MET 42 2HB MET 42 7.539 -3.039 11.458 293 1HG MET 42 1HG MET 42 7.606 -4.423 9.339 294 2HG MET 42 2HG MET 42 6.066 -5.176 9.817 295 1HE MET 42 2HE MET 42 4.534 -4.465 7.957 296 2HE MET 42 1HE MET 42 4.466 -2.833 7.240 297 3HE MET 42 3HE MET 42 5.944 -3.827 7.053 298 H GLU 43 H GLU 43 10.153 -4.965 13.152 299 HA GLU 43 HA GLU 43 11.261 -3.982 14.999 300 1HB GLU 43 1HB GLU 43 8.709 -2.195 15.196 301 2HB GLU 43 2HB GLU 43 10.239 -1.869 15.972 302 1HG GLU 43 1HG GLU 43 11.382 -1.656 13.737 303 2HG GLU 43 2HG GLU 43 9.845 -1.928 12.921 304 HE2 GLU 43 HE2 GLU 43 10.786 1.697 13.641 305 H GLY 44 H GLY 44 11.339 -3.717 17.279 306 1HA GLY 44 1HA GLY 44 9.296 -5.254 18.985 307 2HA GLY 44 2HA GLY 44 10.867 -4.690 19.518 308 H LEU 45 H LEU 45 7.669 -3.558 18.500 309 HA LEU 45 HA LEU 45 7.969 -1.014 20.197 310 1HB LEU 45 1HB LEU 45 8.465 -0.708 17.671 311 2HB LEU 45 2HB LEU 45 6.826 -1.152 17.316 312 HG LEU 45 HG LEU 45 7.282 1.249 17.187 313 1HD1 LEU 45 2HD1 LEU 45 4.932 0.576 17.760 314 2HD1 LEU 45 3HD1 LEU 45 5.284 0.831 19.487 315 3HD1 LEU 45 1HD1 LEU 45 5.354 2.195 18.349 316 1HD2 LEU 45 1HD2 LEU 45 9.047 1.455 18.964 317 2HD2 LEU 45 2HD2 LEU 45 7.798 2.710 19.096 318 3HD2 LEU 45 3HD2 LEU 45 7.792 1.335 20.223 319 H SER 46 H SER 46 5.285 -2.127 18.136 320 HA SER 46 HA SER 46 3.567 -2.607 20.671 321 1HB SER 46 1HB SER 46 2.725 -0.799 19.133 322 2HB SER 46 2HB SER 46 2.636 -1.950 17.795 323 HG SER 46 HG SER 46 0.684 -1.651 18.966 324 H PHE 47 H PHE 47 4.666 -4.567 20.884 325 HA PHE 47 HA PHE 47 5.247 -6.844 20.666 326 1HB PHE 47 1HB PHE 47 2.642 -7.032 20.681 327 2HB PHE 47 2HB PHE 47 2.652 -7.071 18.939 328 HD1 PHE 47 HD2 PHE 47 3.978 -8.842 22.008 329 HD2 PHE 47 HD1 PHE 47 3.042 -9.227 17.823 330 HE1 PHE 47 HE2 PHE 47 4.355 -11.270 22.136 331 HE2 PHE 47 HE1 PHE 47 3.424 -11.652 17.973 332 HZ PHE 47 HZ PHE 47 4.083 -12.678 20.123 333 H ALA 48 H ALA 48 3.905 -7.063 17.408 334 HA ALA 48 HA ALA 48 6.394 -6.018 16.095 335 1HB ALA 48 1HB ALA 48 7.042 -8.436 16.580 336 2HB ALA 48 2HB ALA 48 5.625 -9.006 15.665 337 3HB ALA 48 3HB ALA 48 6.934 -8.113 14.846 338 HXT ALA 48 HO ALA 48 3.113 -7.207 13.979 No H/Q in entry = 338 Start of MODEL 10 Raw file had 348 H/Q atoms Start of MODEL 10 1 1H GLU 1 3H GLU 1 6.714 14.575 14.374 2 2H GLU 1 1H GLU 1 8.118 14.202 15.161 3 3H GLU 1 2H GLU 1 7.779 15.772 14.775 4 HA GLU 1 HA GLU 1 7.904 15.297 12.397 5 1HB GLU 1 1HB GLU 1 9.945 15.999 13.831 6 2HB GLU 1 2HB GLU 1 10.434 14.324 13.935 7 1HG GLU 1 1HG GLU 1 10.141 15.976 11.330 8 2HG GLU 1 2HG GLU 1 11.635 15.768 12.219 9 HE2 GLU 1 HE2 GLU 1 10.820 13.258 9.389 10 H ASP 2 H ASP 2 7.204 13.770 11.104 11 HA ASP 2 HA ASP 2 8.031 10.823 11.506 12 1HB ASP 2 1HB ASP 2 5.315 11.889 10.483 13 2HB ASP 2 2HB ASP 2 5.872 10.253 10.204 14 HD1 ASP 2 HD2 ASP 2 6.106 8.901 11.777 15 H ASN 3 H ASN 3 9.652 10.711 10.127 16 HA ASN 3 HA ASN 3 9.608 11.817 7.339 17 1HB ASN 3 1HB ASN 3 11.788 10.629 7.091 18 2HB ASN 3 2HB ASN 3 11.794 11.686 8.466 19 1HD2 ASN 3 1HD2 ASN 3 12.559 8.991 10.757 20 2HD2 ASN 3 2HD2 ASN 3 12.031 10.738 10.566 21 H CYS 4 H CYS 4 9.108 9.052 8.775 22 HA CYS 4 HA CYS 4 7.308 7.849 6.693 23 1HB CYS 4 1HB CYS 4 8.144 5.760 6.587 24 2HB CYS 4 2HB CYS 4 9.131 6.690 5.623 25 H ILE 5 H ILE 5 6.239 5.888 7.430 26 HA ILE 5 HA ILE 5 5.893 5.922 10.554 27 HB ILE 5 HB ILE 5 3.479 5.355 8.703 28 1HG1 ILE 5 1HG1 ILE 5 4.212 7.821 10.302 29 2HG1 ILE 5 2HG1 ILE 5 4.326 7.698 8.551 30 1HG2 ILE 5 2HG2 ILE 5 3.366 4.151 10.911 31 2HG2 ILE 5 3HG2 ILE 5 3.601 5.686 11.778 32 3HG2 ILE 5 1HG2 ILE 5 2.162 5.394 10.789 33 1HD1 ILE 5 3HD1 ILE 5 1.772 7.442 10.138 34 2HD1 ILE 5 1HD1 ILE 5 2.293 8.912 9.334 35 3HD1 ILE 5 2HD1 ILE 5 1.951 7.454 8.347 36 H ALA 6 H ALA 6 7.302 4.243 10.796 37 HA ALA 6 HA ALA 6 7.243 1.817 9.005 38 1HB ALA 6 2HB ALA 6 9.433 2.783 9.948 39 2HB ALA 6 3HB ALA 6 8.909 2.376 11.603 40 3HB ALA 6 1HB ALA 6 9.241 1.088 10.420 41 H GLU 7 H GLU 7 5.231 2.548 11.114 42 HA GLU 7 HA GLU 7 4.953 0.187 12.925 43 1HB GLU 7 1HB GLU 7 3.333 2.735 12.589 44 2HB GLU 7 2HB GLU 7 3.051 1.606 13.889 45 1HG GLU 7 1HG GLU 7 5.611 3.278 13.521 46 2HG GLU 7 2HG GLU 7 4.305 3.591 14.646 47 HE2 GLU 7 HE2 GLU 7 7.154 0.876 15.457 48 H ASP 8 H ASP 8 3.155 -0.829 13.490 49 HA ASP 8 HA ASP 8 1.167 -1.441 11.241 50 1HB ASP 8 1HB ASP 8 1.122 -3.200 13.677 51 2HB ASP 8 2HB ASP 8 0.676 -3.555 12.015 52 HD1 ASP 8 HD2 ASP 8 2.656 -3.051 10.564 53 H TYR 9 H TYR 9 -0.547 -0.587 11.658 54 HA TYR 9 HA TYR 9 -2.177 1.079 12.392 55 1HB TYR 9 1HB TYR 9 -1.781 -0.227 15.184 56 2HB TYR 9 2HB TYR 9 -3.161 0.686 14.647 57 HD1 TYR 9 HD2 TYR 9 -4.183 -0.327 12.193 58 HD2 TYR 9 HD1 TYR 9 -2.183 -2.579 15.271 59 HE1 TYR 9 HE2 TYR 9 -5.220 -2.397 11.378 60 HE2 TYR 9 HE1 TYR 9 -3.289 -4.624 14.481 61 HH TYR 9 HH TYR 9 -5.587 -4.534 11.751 62 H GLY 10 H GLY 10 0.632 1.921 12.398 63 1HA GLY 10 1HA GLY 10 1.022 3.966 14.558 64 2HA GLY 10 2HA GLY 10 1.848 4.050 13.121 65 H LYS 11 H LYS 11 0.593 5.895 14.448 66 HA LYS 11 HA LYS 11 -1.939 6.758 13.056 67 1HB LYS 11 1HB LYS 11 -0.221 8.692 14.642 68 2HB LYS 11 2HB LYS 11 -1.849 8.961 14.155 69 1HG LYS 11 1HG LYS 11 -1.006 6.863 16.231 70 2HG LYS 11 2HG LYS 11 -1.754 8.409 16.566 71 1HD LYS 11 1HD LYS 11 -3.080 6.064 15.059 72 2HD LYS 11 2HD LYS 11 -3.344 6.499 16.740 73 1HE LYS 11 1HE LYS 11 -4.311 8.751 16.010 74 2HE LYS 11 2HE LYS 11 -4.104 8.275 14.319 75 1HZ LYS 11 1HZ LYS 11 -5.755 6.812 16.300 76 2HZ LYS 11 2HZ LYS 11 -5.562 6.381 14.735 77 H CYS 12 H CYS 12 -2.064 7.715 11.474 78 HA CYS 12 HA CYS 12 0.130 9.111 9.790 79 1HB CYS 12 1HB CYS 12 -0.284 7.640 7.863 80 2HB CYS 12 2HB CYS 12 0.062 6.618 9.245 81 H THR 13 H THR 13 -0.922 9.606 7.606 82 HA THR 13 HA THR 13 -3.742 10.799 7.894 83 HB THR 13 HB THR 13 -2.325 12.928 6.638 84 HG1 THR 13 HG1 THR 13 -0.825 12.014 8.904 85 1HG2 THR 13 2HG2 THR 13 -4.025 13.280 8.389 86 2HG2 THR 13 3HG2 THR 13 -2.853 12.750 9.655 87 3HG2 THR 13 1HG2 THR 13 -2.549 14.226 8.697 88 H TRP 14 H TRP 14 -4.666 11.435 6.108 89 HA TRP 14 HA TRP 14 -3.770 10.305 3.380 90 1HB TRP 14 1HB TRP 14 -6.569 11.254 4.261 91 2HB TRP 14 2HB TRP 14 -6.129 10.896 2.605 92 HD1 TRP 14 HD1 TRP 14 -4.430 8.022 3.336 93 HE1 TRP 14 HE1 TRP 14 -5.848 5.837 3.694 94 HE3 TRP 14 HE3 TRP 14 -8.837 10.364 4.472 95 HZ2 TRP 14 HZ2 TRP 14 -8.588 5.366 4.359 96 HZ3 TRP 14 HZ3 TRP 14 -10.823 8.980 4.969 97 HH2 TRP 14 HH2 TRP 14 -10.701 6.522 4.910 98 H GLY 15 H GLY 15 -2.414 11.798 2.748 99 1HA GLY 15 1HA GLY 15 -1.702 14.008 1.809 100 2HA GLY 15 2HA GLY 15 -3.058 14.807 2.637 101 H GLY 16 H GLY 16 -0.186 12.854 3.202 102 1HA GLY 16 1HA GLY 16 0.599 14.088 5.952 103 2HA GLY 16 2HA GLY 16 -0.186 12.581 5.836 104 H THR 17 H THR 17 1.669 12.028 6.961 105 HA THR 17 HA THR 17 3.812 10.801 5.144 106 HB THR 17 HB THR 17 3.604 9.824 8.050 107 HG1 THR 17 HG1 THR 17 3.628 12.156 8.055 108 1HG2 THR 17 2HG2 THR 17 5.223 8.731 6.484 109 2HG2 THR 17 3HG2 THR 17 6.049 10.266 6.217 110 3HG2 THR 17 1HG2 THR 17 6.009 9.522 7.834 111 H LYS 18 H LYS 18 3.723 8.766 4.638 112 HA LYS 18 HA LYS 18 1.309 6.895 5.188 113 1HB LYS 18 1HB LYS 18 3.191 6.440 2.857 114 2HB LYS 18 2HB LYS 18 1.664 5.753 3.211 115 1HG LYS 18 1HG LYS 18 1.012 7.046 1.470 116 2HG LYS 18 2HG LYS 18 0.517 8.039 2.831 117 1HD LYS 18 1HD LYS 18 2.666 9.440 2.495 118 2HD LYS 18 2HD LYS 18 3.065 8.421 1.112 119 1HE LYS 18 1HE LYS 18 0.911 9.149 -0.033 120 2HE LYS 18 2HE LYS 18 0.498 10.141 1.374 121 1HZ LYS 18 1HZ LYS 18 1.526 11.459 -0.318 122 2HZ LYS 18 2HZ LYS 18 2.488 11.441 1.004 123 H CYS 19 H CYS 19 2.313 4.721 4.713 124 HA CYS 19 HA CYS 19 4.005 4.307 7.201 125 1HB CYS 19 1HB CYS 19 2.825 2.242 5.248 126 2HB CYS 19 2HB CYS 19 3.694 1.781 6.753 127 H CYS 20 H CYS 20 5.990 3.128 7.263 128 HA CYS 20 HA CYS 20 7.752 4.336 5.497 129 1HB CYS 20 1HB CYS 20 8.265 3.491 7.913 130 2HB CYS 20 2HB CYS 20 8.790 1.963 7.115 131 H ARG 21 H ARG 21 9.634 2.788 4.691 132 HA ARG 21 HA ARG 21 10.296 2.005 2.469 133 1HB ARG 21 1HB ARG 21 11.018 -0.351 2.781 134 2HB ARG 21 2HB ARG 21 11.344 0.575 4.218 135 1HG ARG 21 1HG ARG 21 9.385 -0.472 5.400 136 2HG ARG 21 2HG ARG 21 8.933 -1.346 3.940 137 1HD ARG 21 1HD ARG 21 11.150 -2.583 3.987 138 2HD ARG 21 2HD ARG 21 11.595 -1.714 5.469 139 1HH1 ARG 21 2HH2 ARG 21 12.214 -4.184 5.418 140 2HH1 ARG 21 1HH2 ARG 21 11.743 -5.672 6.384 141 1HH2 ARG 21 1HH1 ARG 21 8.552 -4.518 7.007 142 2HH2 ARG 21 2HH1 ARG 21 9.799 -5.846 7.229 143 H GLY 22 H GLY 22 7.974 2.564 2.254 144 1HA GLY 22 1HA GLY 22 6.373 2.641 0.351 145 2HA GLY 22 2HA GLY 22 7.072 1.182 -0.272 146 H ARG 23 H ARG 23 5.329 2.112 2.572 147 HA ARG 23 HA ARG 23 3.356 -0.243 2.153 148 1HB ARG 23 1HB ARG 23 4.423 1.048 4.699 149 2HB ARG 23 2HB ARG 23 3.000 0.001 4.724 150 1HG ARG 23 1HG ARG 23 5.885 -0.707 4.069 151 2HG ARG 23 2HG ARG 23 4.997 -1.011 5.557 152 1HD ARG 23 1HD ARG 23 3.426 -2.582 4.359 153 2HD ARG 23 2HD ARG 23 4.270 -2.298 2.828 154 1HH1 ARG 23 2HH2 ARG 23 3.288 -4.578 4.733 155 2HH1 ARG 23 1HH2 ARG 23 4.134 -6.127 5.234 156 1HH2 ARG 23 1HH1 ARG 23 7.283 -4.833 4.682 157 2HH2 ARG 23 2HH1 ARG 23 6.255 -6.261 5.206 158 HA PRO 24 HA PRO 24 0.130 3.030 2.048 159 1HB PRO 24 1HB PRO 24 -2.129 1.454 1.828 160 2HB PRO 24 2HB PRO 24 -0.898 1.513 0.557 161 1HG PRO 24 1HG PRO 24 -1.204 -0.605 2.751 162 2HG PRO 24 2HG PRO 24 -1.003 -0.865 1.003 163 1HD PRO 24 1HD PRO 24 1.129 -0.953 2.799 164 2HD PRO 24 2HD PRO 24 1.333 -0.420 1.103 165 H CYS 25 H CYS 25 -1.757 3.770 3.089 166 HA CYS 25 HA CYS 25 -2.205 2.867 5.986 167 1HB CYS 25 1HB CYS 25 -1.178 5.478 5.156 168 2HB CYS 25 2HB CYS 25 -2.823 5.695 5.809 169 H ARG 26 H ARG 26 -4.288 3.263 6.748 170 HA ARG 26 HA ARG 26 -6.483 4.178 4.994 171 1HB ARG 26 1HB ARG 26 -6.305 1.586 4.518 172 2HB ARG 26 2HB ARG 26 -6.836 1.339 6.178 173 1HG ARG 26 1HG ARG 26 -8.930 2.819 5.567 174 2HG ARG 26 2HG ARG 26 -8.333 2.809 3.921 175 1HD ARG 26 1HD ARG 26 -9.960 1.131 3.931 176 2HD ARG 26 2HD ARG 26 -8.458 0.207 3.976 177 1HH1 ARG 26 2HH2 ARG 26 -11.025 -0.643 3.923 178 2HH1 ARG 26 1HH2 ARG 26 -12.023 -1.737 5.008 179 1HH2 ARG 26 1HH1 ARG 26 -10.294 -0.877 7.853 180 2HH2 ARG 26 2HH1 ARG 26 -11.635 -1.857 7.076 181 H CYS 27 H CYS 27 -8.076 5.052 6.372 182 HA CYS 27 HA CYS 27 -6.960 5.664 8.869 183 1HB CYS 27 1HB CYS 27 -9.667 6.371 7.642 184 2HB CYS 27 2HB CYS 27 -9.479 6.835 9.288 185 H SER 28 H SER 28 -8.254 5.877 10.849 186 HA SER 28 HA SER 28 -8.984 3.373 12.284 187 1HB SER 28 1HB SER 28 -7.877 5.717 13.083 188 2HB SER 28 2HB SER 28 -9.548 6.279 13.168 189 HG SER 28 HG SER 28 -9.967 4.497 14.528 190 H MET 29 H MET 29 -10.926 4.153 13.769 191 HA MET 29 HA MET 29 -13.217 2.838 12.376 192 1HB MET 29 1HB MET 29 -12.396 2.809 14.975 193 2HB MET 29 2HB MET 29 -13.446 4.168 15.170 194 1HG MET 29 1HG MET 29 -14.651 2.137 15.796 195 2HG MET 29 2HG MET 29 -15.400 2.736 14.303 196 1HE MET 29 1HE MET 29 -16.490 0.317 13.870 197 2HE MET 29 3HE MET 29 -15.551 -1.205 13.850 198 3HE MET 29 2HE MET 29 -15.745 -0.297 15.379 199 H ILE 30 H ILE 30 -12.647 6.092 13.453 200 HA ILE 30 HA ILE 30 -15.486 7.078 12.973 201 HB ILE 30 HB ILE 30 -14.438 9.453 13.384 202 1HG1 ILE 30 1HG1 ILE 30 -11.937 7.926 14.372 203 2HG1 ILE 30 2HG1 ILE 30 -11.995 8.719 12.815 204 1HG2 ILE 30 1HG2 ILE 30 -15.619 8.046 15.157 205 2HG2 ILE 30 2HG2 ILE 30 -14.068 7.296 15.606 206 3HG2 ILE 30 3HG2 ILE 30 -14.338 9.034 15.865 207 1HD1 ILE 30 3HD1 ILE 30 -12.430 10.948 13.883 208 2HD1 ILE 30 1HD1 ILE 30 -12.340 10.187 15.496 209 3HD1 ILE 30 2HD1 ILE 30 -10.913 10.203 14.438 210 H GLY 31 H GLY 31 -12.380 7.487 11.280 211 1HA GLY 31 1HA GLY 31 -12.869 7.378 8.589 212 2HA GLY 31 2HA GLY 31 -13.846 8.799 8.899 213 H THR 32 H THR 32 -12.114 9.993 10.808 214 HA THR 32 HA THR 32 -9.774 10.948 9.031 215 HB THR 32 HB THR 32 -9.781 13.067 10.389 216 HG1 THR 32 HG1 THR 32 -12.280 12.053 11.316 217 1HG2 THR 32 1HG2 THR 32 -11.013 13.029 8.169 218 2HG2 THR 32 2HG2 THR 32 -12.516 12.554 9.003 219 3HG2 THR 32 3HG2 THR 32 -11.780 14.141 9.326 220 H ASN 33 H ASN 33 -7.828 11.485 10.198 221 HA ASN 33 HA ASN 33 -6.045 11.227 11.733 222 1HB ASN 33 1HB ASN 33 -8.175 10.180 13.770 223 2HB ASN 33 2HB ASN 33 -6.489 10.224 14.080 224 1HD2 ASN 33 1HD2 ASN 33 -8.581 13.701 14.473 225 2HD2 ASN 33 2HD2 ASN 33 -9.355 12.132 13.918 226 H CYS 34 H CYS 34 -5.822 9.788 9.910 227 HA CYS 34 HA CYS 34 -6.660 7.121 9.922 228 1HB CYS 34 1HB CYS 34 -4.302 8.323 8.442 229 2HB CYS 34 2HB CYS 34 -4.676 6.630 8.175 230 H GLU 35 H GLU 35 -5.239 5.129 9.702 231 HA GLU 35 HA GLU 35 -2.750 5.130 11.502 232 1HB GLU 35 1HB GLU 35 -4.329 2.567 11.746 233 2HB GLU 35 2HB GLU 35 -3.224 3.306 12.825 234 1HG GLU 35 1HG GLU 35 -4.827 4.939 13.692 235 2HG GLU 35 2HG GLU 35 -6.052 4.433 12.534 236 HE1 GLU 35 HE2 GLU 35 -5.216 2.155 15.770 237 H CYS 36 H CYS 36 -1.663 2.927 11.293 238 HA CYS 36 HA CYS 36 -0.919 2.774 8.345 239 1HB CYS 36 1HB CYS 36 1.119 2.768 10.093 240 2HB CYS 36 2HB CYS 36 0.523 1.206 10.628 241 H THR 37 H THR 37 -1.350 1.066 7.023 242 HA THR 37 HA THR 37 -2.807 -1.403 8.136 243 HB THR 37 HB THR 37 -3.266 -2.005 5.759 244 HG1 THR 37 HG1 THR 37 -2.433 0.687 5.315 245 1HG2 THR 37 2HG2 THR 37 -5.010 -0.832 7.175 246 2HG2 THR 37 3HG2 THR 37 -4.394 0.741 6.645 247 3HG2 THR 37 1HG2 THR 37 -5.142 -0.367 5.465 248 HA PRO 38 HA PRO 38 1.458 -3.147 7.337 249 1HB PRO 38 1HB PRO 38 1.280 -5.346 8.984 250 2HB PRO 38 2HB PRO 38 1.205 -3.701 9.620 251 1HG PRO 38 1HG PRO 38 -1.160 -5.551 8.998 252 2HG PRO 38 2HG PRO 38 -0.811 -4.719 10.533 253 1HD PRO 38 1HD PRO 38 -2.499 -3.656 8.592 254 2HD PRO 38 2HD PRO 38 -1.533 -2.607 9.657 255 H ARG 39 H ARG 39 -0.763 -3.711 5.343 256 HA ARG 39 HA ARG 39 -1.416 -5.209 3.604 257 1HB ARG 39 1HB ARG 39 1.537 -6.161 3.905 258 2HB ARG 39 2HB ARG 39 0.508 -6.539 2.552 259 1HG ARG 39 1HG ARG 39 1.494 -3.727 3.275 260 2HG ARG 39 2HG ARG 39 2.147 -4.761 2.028 261 1HD ARG 39 1HD ARG 39 -0.688 -3.535 2.042 262 2HD ARG 39 2HD ARG 39 0.697 -2.955 1.116 263 1HH1 ARG 39 2HH2 ARG 39 -1.503 -2.660 0.097 264 2HH1 ARG 39 1HH2 ARG 39 -2.330 -3.251 -1.431 265 1HH2 ARG 39 1HH1 ARG 39 -0.671 -6.269 -1.430 266 2HH2 ARG 39 2HH1 ARG 39 -1.888 -5.158 -2.235 267 H LEU 40 H LEU 40 -2.154 -6.091 6.160 268 HA LEU 40 HA LEU 40 -2.429 -9.090 5.782 269 1HB LEU 40 1HB LEU 40 -1.174 -7.788 8.291 270 2HB LEU 40 2HB LEU 40 -1.817 -9.411 8.292 271 HG LEU 40 HG LEU 40 0.538 -8.525 6.527 272 1HD1 LEU 40 3HD1 LEU 40 1.123 -8.358 8.937 273 2HD1 LEU 40 1HD1 LEU 40 0.580 -10.032 9.215 274 3HD1 LEU 40 2HD1 LEU 40 1.987 -9.704 8.172 275 1HD2 LEU 40 3HD2 LEU 40 -0.520 -11.368 7.152 276 2HD2 LEU 40 1HD2 LEU 40 -0.631 -10.540 5.579 277 3HD2 LEU 40 2HD2 LEU 40 0.955 -10.985 6.228 278 H ILE 41 H ILE 41 -2.995 -6.676 8.347 279 HA ILE 41 HA ILE 41 -6.012 -7.296 8.315 280 HB ILE 41 HB ILE 41 -5.881 -7.091 10.947 281 1HG1 ILE 41 1HG1 ILE 41 -2.937 -7.960 10.534 282 2HG1 ILE 41 2HG1 ILE 41 -3.398 -6.344 11.016 283 1HG2 ILE 41 3HG2 ILE 41 -6.384 -9.214 9.610 284 2HG2 ILE 41 1HG2 ILE 41 -4.644 -9.588 9.548 285 3HG2 ILE 41 2HG2 ILE 41 -5.510 -9.574 11.102 286 1HD1 ILE 41 1HD1 ILE 41 -4.514 -7.279 13.113 287 2HD1 ILE 41 2HD1 ILE 41 -3.909 -8.895 12.662 288 3HD1 ILE 41 3HD1 ILE 41 -2.764 -7.582 13.012 289 H MET 42 H MET 42 -6.868 -5.487 7.707 290 HA MET 42 HA MET 42 -5.541 -2.806 8.187 291 1HB MET 42 1HB MET 42 -7.112 -1.994 6.431 292 2HB MET 42 2HB MET 42 -6.136 -3.336 5.897 293 1HG MET 42 1HG MET 42 -8.133 -4.891 6.119 294 2HG MET 42 2HG MET 42 -9.128 -3.514 6.635 295 1HE MET 42 1HE MET 42 -10.758 -4.168 4.553 296 2HE MET 42 3HE MET 42 -10.203 -4.217 2.853 297 3HE MET 42 2HE MET 42 -9.635 -5.455 4.012 298 H GLU 43 H GLU 43 -6.306 -1.229 9.320 299 HA GLU 43 HA GLU 43 -7.450 0.102 10.873 300 1HB GLU 43 1HB GLU 43 -9.362 -0.131 9.218 301 2HB GLU 43 2HB GLU 43 -10.020 -1.502 10.116 302 1HG GLU 43 1HG GLU 43 -10.335 0.055 12.121 303 2HG GLU 43 2HG GLU 43 -9.666 1.383 11.181 304 HE1 GLU 43 HE2 GLU 43 -12.460 1.733 9.085 305 H GLY 44 H GLY 44 -7.680 0.071 12.931 306 1HA GLY 44 1HA GLY 44 -8.602 -1.891 14.828 307 2HA GLY 44 2HA GLY 44 -6.951 -2.401 14.455 308 H LEU 45 H LEU 45 -8.781 -0.385 16.381 309 HA LEU 45 HA LEU 45 -6.462 1.539 17.024 310 1HB LEU 45 1HB LEU 45 -8.054 3.223 17.405 311 2HB LEU 45 2HB LEU 45 -8.535 2.513 15.900 312 HG LEU 45 HG LEU 45 -9.939 2.005 18.606 313 1HD1 LEU 45 1HD1 LEU 45 -10.123 4.390 17.921 314 2HD1 LEU 45 2HD1 LEU 45 -10.756 3.914 16.328 315 3HD1 LEU 45 3HD1 LEU 45 -11.695 3.580 17.803 316 1HD2 LEU 45 3HD2 LEU 45 -10.835 1.219 15.755 317 2HD2 LEU 45 1HD2 LEU 45 -10.468 0.119 17.107 318 3HD2 LEU 45 2HD2 LEU 45 -11.887 1.170 17.194 319 H SER 46 H SER 46 -6.565 2.498 19.134 320 HA SER 46 HA SER 46 -6.556 2.593 21.496 321 1HB SER 46 1HB SER 46 -8.764 0.392 21.397 322 2HB SER 46 2HB SER 46 -8.300 1.340 22.804 323 HG SER 46 HG SER 46 -10.080 2.193 21.719 324 H PHE 47 H PHE 47 -4.693 1.919 22.229 325 HA PHE 47 HA PHE 47 -4.115 -1.063 22.698 326 1HB PHE 47 1HB PHE 47 -2.138 0.903 21.346 327 2HB PHE 47 2HB PHE 47 -1.770 -0.729 21.838 328 HD1 PHE 47 HD1 PHE 47 -3.147 -2.704 20.741 329 HD2 PHE 47 HD2 PHE 47 -3.101 1.297 19.150 330 HE1 PHE 47 HE1 PHE 47 -4.031 -3.532 18.597 331 HE2 PHE 47 HE2 PHE 47 -3.972 0.452 17.021 332 HZ PHE 47 HZ PHE 47 -4.471 -1.960 16.747 333 H ALA 48 H ALA 48 -3.777 -1.207 24.784 334 HA ALA 48 HA ALA 48 -2.711 1.101 26.465 335 1HB ALA 48 3HB ALA 48 -3.838 -1.664 27.303 336 2HB ALA 48 1HB ALA 48 -3.383 -0.340 28.401 337 3HB ALA 48 2HB ALA 48 -4.737 -0.126 27.277 338 HXT ALA 48 HO ALA 48 0.504 0.016 26.613 No H/Q in entry = 338 Start of MODEL 11 Raw file had 348 H/Q atoms Start of MODEL 11 1 1H GLU 1 2H GLU 1 14.274 3.760 10.970 2 2H GLU 1 3H GLU 1 13.980 4.200 12.535 3 3H GLU 1 1H GLU 1 13.028 3.066 11.803 4 HA GLU 1 HA GLU 1 12.169 4.688 10.219 5 1HB GLU 1 1HB GLU 1 11.073 4.249 12.527 6 2HB GLU 1 2HB GLU 1 11.923 5.648 13.165 7 1HG GLU 1 1HG GLU 1 10.711 7.085 11.377 8 2HG GLU 1 2HG GLU 1 9.836 5.644 10.873 9 HE1 GLU 1 HE2 GLU 1 7.760 5.510 13.671 10 H ASP 2 H ASP 2 13.097 6.167 8.989 11 HA ASP 2 HA ASP 2 15.084 8.222 10.059 12 1HB ASP 2 1HB ASP 2 15.573 6.850 7.965 13 2HB ASP 2 2HB ASP 2 14.188 7.563 7.162 14 HD1 ASP 2 HD2 ASP 2 17.206 8.113 8.594 15 H ASN 3 H ASN 3 12.333 8.468 7.798 16 HA ASN 3 HA ASN 3 10.855 10.377 9.483 17 1HB ASN 3 1HB ASN 3 12.348 11.868 8.723 18 2HB ASN 3 2HB ASN 3 12.207 11.575 6.978 19 1HD2 ASN 3 1HD2 ASN 3 9.480 13.966 6.776 20 2HD2 ASN 3 2HD2 ASN 3 10.640 12.829 5.923 21 H CYS 4 H CYS 4 10.119 8.674 9.153 22 HA CYS 4 HA CYS 4 7.845 8.124 7.065 23 1HB CYS 4 1HB CYS 4 8.411 5.910 6.968 24 2HB CYS 4 2HB CYS 4 9.589 6.791 6.123 25 H ILE 5 H ILE 5 6.628 6.037 7.680 26 HA ILE 5 HA ILE 5 6.027 6.065 10.759 27 HB ILE 5 HB ILE 5 3.864 5.337 8.661 28 1HG1 ILE 5 1HG1 ILE 5 4.116 7.827 10.338 29 2HG1 ILE 5 2HG1 ILE 5 4.488 7.740 8.622 30 1HG2 ILE 5 2HG2 ILE 5 3.662 4.087 10.843 31 2HG2 ILE 5 3HG2 ILE 5 3.615 5.637 11.725 32 3HG2 ILE 5 1HG2 ILE 5 2.343 5.181 10.572 33 1HD1 ILE 5 3HD1 ILE 5 1.775 7.168 9.830 34 2HD1 ILE 5 1HD1 ILE 5 2.227 8.663 9.008 35 3HD1 ILE 5 2HD1 ILE 5 2.165 7.125 8.092 36 H ALA 6 H ALA 6 7.363 4.388 11.299 37 HA ALA 6 HA ALA 6 7.769 2.063 9.401 38 1HB ALA 6 2HB ALA 6 9.700 2.998 10.804 39 2HB ALA 6 3HB ALA 6 8.860 2.536 12.311 40 3HB ALA 6 1HB ALA 6 9.450 1.288 11.188 41 H GLU 7 H GLU 7 5.340 2.635 11.092 42 HA GLU 7 HA GLU 7 4.697 0.004 12.491 43 1HB GLU 7 2HB GLU 7 3.280 2.694 12.534 44 2HB GLU 7 1HB GLU 7 2.858 1.318 13.531 45 1HG GLU 7 1HG GLU 7 5.482 2.912 13.746 46 2HG GLU 7 2HG GLU 7 4.081 3.063 14.786 47 HE2 GLU 7 HE2 GLU 7 6.741 0.094 15.289 48 H ASP 8 H ASP 8 3.033 -1.159 12.389 49 HA ASP 8 HA ASP 8 1.342 -1.031 9.900 50 1HB ASP 8 1HB ASP 8 0.904 -3.418 10.329 51 2HB ASP 8 2HB ASP 8 2.637 -3.180 10.570 52 HD2 ASP 8 HD2 ASP 8 0.888 -5.163 11.423 53 H TYR 9 H TYR 9 1.144 -0.289 12.359 54 HA TYR 9 HA TYR 9 -1.758 0.584 12.487 55 1HB TYR 9 1HB TYR 9 -0.852 -0.991 15.012 56 2HB TYR 9 2HB TYR 9 -2.385 -0.176 14.825 57 HD1 TYR 9 HD1 TYR 9 -3.766 -0.891 12.543 58 HD2 TYR 9 HD2 TYR 9 -0.655 -3.317 14.233 59 HE1 TYR 9 HE1 TYR 9 -4.681 -2.853 11.414 60 HE2 TYR 9 HE2 TYR 9 -1.577 -5.274 13.106 61 HH TYR 9 HH TYR 9 -3.109 -6.040 11.709 62 H GLY 10 H GLY 10 0.660 1.868 12.177 63 1HA GLY 10 1HA GLY 10 1.287 3.805 14.382 64 2HA GLY 10 2HA GLY 10 1.622 4.073 12.722 65 H LYS 11 H LYS 11 0.983 6.111 13.819 66 HA LYS 11 HA LYS 11 -1.940 6.806 13.034 67 1HB LYS 11 1HB LYS 11 -0.064 8.880 14.191 68 2HB LYS 11 2HB LYS 11 -1.768 8.993 13.978 69 1HG LYS 11 1HG LYS 11 -0.473 7.153 16.097 70 2HG LYS 11 2HG LYS 11 -0.998 8.795 16.358 71 1HD LYS 11 1HD LYS 11 -2.756 7.581 17.229 72 2HD LYS 11 2HD LYS 11 -3.390 8.121 15.683 73 1HE LYS 11 1HE LYS 11 -2.986 5.804 14.710 74 2HE LYS 11 2HE LYS 11 -2.229 5.290 16.222 75 1HZ LYS 11 1HZ LYS 11 -4.538 4.633 16.067 76 2HZ LYS 11 2HZ LYS 11 -5.041 6.178 15.893 77 H CYS 12 H CYS 12 -2.133 7.777 11.287 78 HA CYS 12 HA CYS 12 0.096 9.046 9.598 79 1HB CYS 12 1HB CYS 12 -0.441 7.664 7.568 80 2HB CYS 12 2HB CYS 12 0.026 6.605 8.878 81 H THR 13 H THR 13 -0.854 9.760 7.468 82 HA THR 13 HA THR 13 -3.812 10.372 7.431 83 HB THR 13 HB THR 13 -3.947 12.541 7.868 84 HG1 THR 13 HG1 THR 13 -3.147 13.019 5.813 85 1HG2 THR 13 3HG2 THR 13 -0.872 12.673 8.479 86 2HG2 THR 13 1HG2 THR 13 -2.043 13.934 8.917 87 3HG2 THR 13 2HG2 THR 13 -2.139 12.338 9.687 88 H TRP 14 H TRP 14 -4.504 11.055 5.528 89 HA TRP 14 HA TRP 14 -2.951 10.205 3.015 90 1HB TRP 14 1HB TRP 14 -5.872 11.179 3.257 91 2HB TRP 14 2HB TRP 14 -5.091 10.693 1.770 92 HD1 TRP 14 HD1 TRP 14 -3.730 7.886 2.488 93 HE1 TRP 14 HE1 TRP 14 -5.139 5.729 3.036 94 HE3 TRP 14 HE3 TRP 14 -8.015 10.324 3.839 95 HZ2 TRP 14 HZ2 TRP 14 -7.820 5.322 3.956 96 HZ3 TRP 14 HZ3 TRP 14 -9.968 8.991 4.553 97 HH2 TRP 14 HH2 TRP 14 -9.866 6.542 4.632 98 H GLY 15 H GLY 15 -1.512 11.731 2.708 99 1HA GLY 15 1HA GLY 15 -1.223 14.070 1.431 100 2HA GLY 15 2HA GLY 15 -2.183 14.731 2.754 101 H GLY 16 H GLY 16 -1.247 13.160 4.815 102 1HA GLY 16 1HA GLY 16 1.383 14.298 5.782 103 2HA GLY 16 2HA GLY 16 0.297 13.181 6.566 104 H THR 17 H THR 17 2.358 12.362 7.083 105 HA THR 17 HA THR 17 3.950 10.735 5.208 106 HB THR 17 HB THR 17 3.806 9.851 8.166 107 HG1 THR 17 HG1 THR 17 5.265 11.553 8.617 108 1HG2 THR 17 1HG2 THR 17 6.216 10.228 6.228 109 2HG2 THR 17 2HG2 THR 17 6.281 9.624 7.898 110 3HG2 THR 17 3HG2 THR 17 5.464 8.688 6.660 111 H LYS 18 H LYS 18 3.960 8.634 4.849 112 HA LYS 18 HA LYS 18 1.652 6.735 5.648 113 1HB LYS 18 1HB LYS 18 3.082 6.255 3.043 114 2HB LYS 18 2HB LYS 18 1.571 5.668 3.625 115 1HG LYS 18 1HG LYS 18 0.508 7.973 3.374 116 2HG LYS 18 2HG LYS 18 1.988 8.528 2.593 117 1HD LYS 18 1HD LYS 18 1.717 6.717 0.830 118 2HD LYS 18 2HD LYS 18 0.205 6.213 1.572 119 1HE LYS 18 1HE LYS 18 0.753 9.029 0.392 120 2HE LYS 18 2HE LYS 18 -0.056 7.718 -0.461 121 1HZ LYS 18 1HZ LYS 18 -1.049 8.963 2.040 122 2HZ LYS 18 2HZ LYS 18 -1.787 7.740 1.245 123 H CYS 19 H CYS 19 2.563 4.563 5.064 124 HA CYS 19 HA CYS 19 4.646 4.384 7.225 125 1HB CYS 19 1HB CYS 19 2.791 2.266 6.091 126 2HB CYS 19 2HB CYS 19 4.204 1.718 6.938 127 H CYS 20 H CYS 20 6.370 3.527 7.217 128 HA CYS 20 HA CYS 20 8.191 4.570 5.738 129 1HB CYS 20 1HB CYS 20 8.398 3.502 8.036 130 2HB CYS 20 2HB CYS 20 8.912 1.984 7.298 131 H ARG 21 H ARG 21 7.597 1.076 5.485 132 HA ARG 21 HA ARG 21 9.574 0.730 3.165 133 1HB ARG 21 1HB ARG 21 8.128 -1.379 4.956 134 2HB ARG 21 2HB ARG 21 9.234 -1.804 3.675 135 1HG ARG 21 1HG ARG 21 10.001 -0.296 6.229 136 2HG ARG 21 2HG ARG 21 10.283 -1.989 5.903 137 1HD ARG 21 1HD ARG 21 11.589 0.353 4.342 138 2HD ARG 21 2HD ARG 21 12.331 -0.546 5.653 139 1HH1 ARG 21 2HH2 ARG 21 11.487 0.141 2.302 140 2HH1 ARG 21 1HH2 ARG 21 11.997 -0.806 0.815 141 1HH2 ARG 21 1HH1 ARG 21 12.983 -3.557 2.647 142 2HH2 ARG 21 2HH1 ARG 21 12.791 -2.769 1.001 143 H GLY 22 H GLY 22 7.146 1.875 2.910 144 1HA GLY 22 1HA GLY 22 5.700 2.247 0.870 145 2HA GLY 22 2HA GLY 22 6.291 0.746 0.216 146 H ARG 23 H ARG 23 4.573 1.771 2.981 147 HA ARG 23 HA ARG 23 2.546 -0.515 2.787 148 1HB ARG 23 1HB ARG 23 4.120 -0.458 4.836 149 2HB ARG 23 2HB ARG 23 3.779 1.033 5.027 150 1HG ARG 23 1HG ARG 23 1.465 0.502 5.887 151 2HG ARG 23 2HG ARG 23 1.533 -1.100 5.171 152 1HD ARG 23 1HD ARG 23 3.279 -0.187 7.549 153 2HD ARG 23 2HD ARG 23 1.729 -1.010 7.692 154 1HH1 ARG 23 2HH2 ARG 23 4.383 -1.304 8.930 155 2HH1 ARG 23 1HH2 ARG 23 5.425 -2.793 9.182 156 1HH2 ARG 23 1HH1 ARG 23 4.131 -4.423 6.431 157 2HH2 ARG 23 2HH1 ARG 23 5.290 -4.448 7.853 158 HA PRO 24 HA PRO 24 -0.458 3.003 2.293 159 1HB PRO 24 1HB PRO 24 -2.723 1.536 1.667 160 2HB PRO 24 2HB PRO 24 -1.359 1.695 0.550 161 1HG PRO 24 1HG PRO 24 -1.945 -0.632 2.454 162 2HG PRO 24 2HG PRO 24 -1.552 -0.716 0.719 163 1HD PRO 24 1HD PRO 24 0.352 -1.065 2.714 164 2HD PRO 24 2HD PRO 24 0.780 -0.343 1.131 165 H CYS 25 H CYS 25 -2.403 3.732 3.200 166 HA CYS 25 HA CYS 25 -2.848 2.842 6.107 167 1HB CYS 25 1HB CYS 25 -2.258 5.518 4.925 168 2HB CYS 25 2HB CYS 25 -3.699 5.520 5.989 169 H ARG 26 H ARG 26 -4.821 2.977 6.908 170 HA ARG 26 HA ARG 26 -7.280 3.338 5.197 171 1HB ARG 26 1HB ARG 26 -6.762 0.857 5.141 172 2HB ARG 26 2HB ARG 26 -6.758 0.808 6.892 173 1HG ARG 26 1HG ARG 26 -8.789 -0.129 6.164 174 2HG ARG 26 2HG ARG 26 -9.213 1.381 6.923 175 1HD ARG 26 1HD ARG 26 -8.890 1.155 3.845 176 2HD ARG 26 2HD ARG 26 -10.350 0.596 4.658 177 1HH1 ARG 26 2HH2 ARG 26 -11.079 1.504 2.746 178 2HH1 ARG 26 1HH2 ARG 26 -12.131 2.926 2.257 179 1HH2 ARG 26 1HH1 ARG 26 -11.042 4.913 4.845 180 2HH2 ARG 26 2HH1 ARG 26 -12.109 4.720 3.365 181 H CYS 27 H CYS 27 -8.589 4.690 6.401 182 HA CYS 27 HA CYS 27 -7.398 5.656 8.739 183 1HB CYS 27 1HB CYS 27 -10.037 6.339 7.426 184 2HB CYS 27 2HB CYS 27 -9.882 7.006 8.999 185 H SER 28 H SER 28 -8.661 6.268 10.681 186 HA SER 28 HA SER 28 -9.573 4.184 12.554 187 1HB SER 28 1HB SER 28 -9.664 7.307 12.424 188 2HB SER 28 2HB SER 28 -10.183 6.458 13.849 189 HG SER 28 HG SER 28 -8.170 5.426 13.953 190 H MET 29 H MET 29 -11.578 4.810 13.838 191 HA MET 29 HA MET 29 -13.780 3.459 12.443 192 1HB MET 29 1HB MET 29 -14.890 3.609 14.577 193 2HB MET 29 2HB MET 29 -13.193 3.284 14.866 194 1HG MET 29 1HG MET 29 -14.707 5.850 15.503 195 2HG MET 29 2HG MET 29 -14.072 4.677 16.639 196 1HE MET 29 3HE MET 29 -11.611 4.582 17.536 197 2HE MET 29 2HE MET 29 -11.090 3.970 15.935 198 3HE MET 29 1HE MET 29 -10.216 5.327 16.700 199 H ILE 30 H ILE 30 -13.357 6.676 13.373 200 HA ILE 30 HA ILE 30 -16.097 7.725 12.587 201 HB ILE 30 HB ILE 30 -13.500 9.367 13.126 202 1HG1 ILE 30 1HG1 ILE 30 -15.936 8.890 14.998 203 2HG1 ILE 30 2HG1 ILE 30 -14.429 8.007 15.120 204 1HG2 ILE 30 1HG2 ILE 30 -16.467 10.316 12.937 205 2HG2 ILE 30 2HG2 ILE 30 -15.088 11.346 13.392 206 3HG2 ILE 30 3HG2 ILE 30 -15.187 10.698 11.763 207 1HD1 ILE 30 1HD1 ILE 30 -13.141 10.116 15.586 208 2HD1 ILE 30 2HD1 ILE 30 -14.678 11.023 15.606 209 3HD1 ILE 30 3HD1 ILE 30 -14.387 9.741 16.799 210 H GLY 31 H GLY 31 -12.862 8.062 11.158 211 1HA GLY 31 1HA GLY 31 -13.111 7.556 8.473 212 2HA GLY 31 2HA GLY 31 -14.093 9.011 8.483 213 H THR 32 H THR 32 -12.424 10.445 10.339 214 HA THR 32 HA THR 32 -10.021 11.159 8.541 215 HB THR 32 HB THR 32 -9.910 13.316 9.846 216 HG1 THR 32 HG1 THR 32 -11.106 12.568 11.656 217 1HG2 THR 32 2HG2 THR 32 -11.145 13.281 7.631 218 2HG2 THR 32 3HG2 THR 32 -12.668 12.894 8.474 219 3HG2 THR 32 1HG2 THR 32 -11.861 14.454 8.758 220 H ASN 33 H ASN 33 -8.040 11.646 9.685 221 HA ASN 33 HA ASN 33 -6.265 11.372 11.225 222 1HB ASN 33 1HB ASN 33 -8.530 10.664 13.254 223 2HB ASN 33 2HB ASN 33 -6.896 10.369 13.646 224 1HD2 ASN 33 1HD2 ASN 33 -6.223 13.875 14.262 225 2HD2 ASN 33 2HD2 ASN 33 -5.534 12.185 14.078 226 H CYS 34 H CYS 34 -6.153 9.817 9.424 227 HA CYS 34 HA CYS 34 -6.979 7.137 9.705 228 1HB CYS 34 1HB CYS 34 -4.653 8.227 8.056 229 2HB CYS 34 2HB CYS 34 -5.010 6.513 7.933 230 H GLU 35 H GLU 35 -5.651 5.148 9.626 231 HA GLU 35 HA GLU 35 -3.065 5.272 11.283 232 1HB GLU 35 1HB GLU 35 -4.529 2.650 11.586 233 2HB GLU 35 2HB GLU 35 -3.500 3.448 12.644 234 1HG GLU 35 1HG GLU 35 -5.100 4.090 13.984 235 2HG GLU 35 2HG GLU 35 -5.708 5.210 12.802 236 HE2 GLU 35 HE2 GLU 35 -8.265 2.792 13.998 237 H CYS 36 H CYS 36 -1.909 3.203 11.032 238 HA CYS 36 HA CYS 36 -1.436 2.692 8.031 239 1HB CYS 36 1HB CYS 36 0.399 2.396 10.525 240 2HB CYS 36 2HB CYS 36 0.739 1.358 9.243 241 H THR 37 H THR 37 -1.274 0.565 7.209 242 HA THR 37 HA THR 37 -2.240 -1.785 8.875 243 HB THR 37 HB THR 37 -4.331 -0.892 8.211 244 HG1 THR 37 HG1 THR 37 -5.084 -2.632 6.964 245 1HG2 THR 37 3HG2 THR 37 -3.420 -1.044 5.226 246 2HG2 THR 37 1HG2 THR 37 -5.073 -0.698 5.784 247 3HG2 THR 37 2HG2 THR 37 -3.768 0.462 6.120 248 HA PRO 38 HA PRO 38 0.771 -3.620 5.922 249 1HB PRO 38 1HB PRO 38 0.773 -6.216 6.850 250 2HB PRO 38 2HB PRO 38 1.438 -4.866 7.786 251 1HG PRO 38 1HG PRO 38 -1.272 -6.220 8.132 252 2HG PRO 38 2HG PRO 38 -0.127 -5.709 9.394 253 1HD PRO 38 1HD PRO 38 -2.377 -4.198 8.551 254 2HD PRO 38 2HD PRO 38 -1.002 -3.479 9.355 255 H ARG 39 H ARG 39 0.475 -4.121 3.864 256 HA ARG 39 HA ARG 39 -2.255 -4.925 2.903 257 1HB ARG 39 1HB ARG 39 -0.900 -3.058 1.867 258 2HB ARG 39 2HB ARG 39 0.322 -4.201 1.356 259 1HG ARG 39 1HG ARG 39 -0.983 -3.651 -0.541 260 2HG ARG 39 2HG ARG 39 -1.363 -5.315 -0.182 261 1HD ARG 39 1HD ARG 39 -3.138 -2.900 0.605 262 2HD ARG 39 2HD ARG 39 -3.310 -3.764 -0.904 263 1HH1 ARG 39 2HH2 ARG 39 -3.371 -5.884 -1.446 264 2HH1 ARG 39 1HH2 ARG 39 -4.421 -7.367 -1.191 265 1HH2 ARG 39 1HH1 ARG 39 -5.462 -6.368 1.935 266 2HH2 ARG 39 2HH1 ARG 39 -5.524 -7.619 0.594 267 H LEU 40 H LEU 40 -2.579 -6.988 3.355 268 HA LEU 40 HA LEU 40 -1.415 -9.077 1.570 269 1HB LEU 40 1HB LEU 40 0.171 -8.935 3.618 270 2HB LEU 40 2HB LEU 40 -1.119 -9.500 4.643 271 HG LEU 40 HG LEU 40 -0.007 -11.056 2.210 272 1HD1 LEU 40 3HD1 LEU 40 1.809 -10.666 3.879 273 2HD1 LEU 40 1HD1 LEU 40 0.801 -11.352 5.177 274 3HD1 LEU 40 2HD1 LEU 40 1.359 -12.379 3.832 275 1HD2 LEU 40 2HD2 LEU 40 -1.742 -12.063 4.570 276 2HD2 LEU 40 3HD2 LEU 40 -2.231 -11.969 2.860 277 3HD2 LEU 40 1HD2 LEU 40 -0.975 -13.109 3.348 278 H ILE 41 H ILE 41 -3.154 -9.067 4.687 279 HA ILE 41 HA ILE 41 -5.572 -10.432 3.375 280 HB ILE 41 HB ILE 41 -4.277 -11.461 5.433 281 1HG1 ILE 41 1HG1 ILE 41 -6.461 -12.307 4.709 282 2HG1 ILE 41 2HG1 ILE 41 -6.247 -12.391 6.431 283 1HG2 ILE 41 2HG2 ILE 41 -4.084 -9.329 6.824 284 2HG2 ILE 41 3HG2 ILE 41 -5.848 -9.288 7.038 285 3HG2 ILE 41 1HG2 ILE 41 -4.898 -10.630 7.707 286 1HD1 ILE 41 3HD1 ILE 41 -7.848 -10.359 6.676 287 2HD1 ILE 41 1HD1 ILE 41 -8.178 -10.537 4.930 288 3HD1 ILE 41 2HD1 ILE 41 -8.553 -11.859 6.038 289 H MET 42 H MET 42 -7.335 -9.309 2.998 290 HA MET 42 HA MET 42 -7.491 -6.369 3.468 291 1HB MET 42 1HB MET 42 -9.615 -6.471 2.262 292 2HB MET 42 2HB MET 42 -8.380 -7.332 1.389 293 1HG MET 42 1HG MET 42 -10.659 -8.686 2.980 294 2HG MET 42 2HG MET 42 -10.629 -8.404 1.238 295 1HE MET 42 1HE MET 42 -10.984 -11.291 2.812 296 2HE MET 42 3HE MET 42 -11.162 -11.091 1.040 297 3HE MET 42 2HE MET 42 -10.063 -12.341 1.696 298 H GLU 43 H GLU 43 -8.239 -5.406 5.156 299 HA GLU 43 HA GLU 43 -9.966 -6.860 7.254 300 1HB GLU 43 1HB GLU 43 -8.455 -6.010 8.983 301 2HB GLU 43 2HB GLU 43 -7.571 -6.987 7.838 302 1HG GLU 43 1HG GLU 43 -6.611 -4.875 6.774 303 2HG GLU 43 2HG GLU 43 -7.499 -3.892 7.933 304 HE1 GLU 43 HE2 GLU 43 -5.474 -4.634 10.658 305 H GLY 44 H GLY 44 -11.089 -5.585 8.705 306 1HA GLY 44 1HA GLY 44 -12.406 -3.194 7.518 307 2HA GLY 44 2HA GLY 44 -12.818 -3.981 9.029 308 H LEU 45 H LEU 45 -13.125 -2.027 9.991 309 HA LEU 45 HA LEU 45 -12.765 0.002 11.154 310 1HB LEU 45 1HB LEU 45 -11.011 -1.445 12.377 311 2HB LEU 45 2HB LEU 45 -9.792 -0.898 11.247 312 HG LEU 45 HG LEU 45 -10.156 1.498 12.053 313 1HD1 LEU 45 1HD1 LEU 45 -11.904 0.177 14.242 314 2HD1 LEU 45 2HD1 LEU 45 -11.317 1.859 14.254 315 3HD1 LEU 45 3HD1 LEU 45 -12.465 1.336 13.012 316 1HD2 LEU 45 1HD2 LEU 45 -9.309 -0.589 14.169 317 2HD2 LEU 45 2HD2 LEU 45 -8.271 0.128 12.911 318 3HD2 LEU 45 3HD2 LEU 45 -8.914 1.144 14.214 319 H SER 46 H SER 46 -13.335 1.241 9.433 320 HA SER 46 HA SER 46 -11.186 2.288 7.490 321 1HB SER 46 1HB SER 46 -12.793 1.687 5.641 322 2HB SER 46 2HB SER 46 -12.212 0.282 6.517 323 HG SER 46 HG SER 46 -14.704 1.587 6.908 324 H PHE 47 H PHE 47 -14.716 2.759 7.557 325 HA PHE 47 HA PHE 47 -14.427 5.701 8.195 326 1HB PHE 47 1HB PHE 47 -13.807 5.177 5.631 327 2HB PHE 47 2HB PHE 47 -15.498 4.899 5.387 328 HD1 PHE 47 HD2 PHE 47 -17.142 6.921 5.967 329 HD2 PHE 47 HD1 PHE 47 -12.875 7.383 5.619 330 HE1 PHE 47 HE2 PHE 47 -17.418 9.344 5.669 331 HE2 PHE 47 HE1 PHE 47 -13.174 9.801 5.300 332 HZ PHE 47 HZ PHE 47 -15.440 10.789 5.332 333 H ALA 48 H ALA 48 -16.173 6.265 9.264 334 HA ALA 48 HA ALA 48 -18.894 4.887 8.821 335 1HB ALA 48 2HB ALA 48 -17.935 6.602 11.213 336 2HB ALA 48 3HB ALA 48 -19.556 5.894 11.013 337 3HB ALA 48 1HB ALA 48 -18.149 4.833 11.196 338 HXT ALA 48 HO ALA 48 -20.024 7.597 7.110 No H/Q in entry = 338 Start of MODEL 12 Raw file had 348 H/Q atoms Start of MODEL 12 1 1H GLU 1 2H GLU 1 6.346 17.609 10.565 2 2H GLU 1 3H GLU 1 6.613 17.103 12.115 3 3H GLU 1 1H GLU 1 7.548 18.299 11.463 4 HA GLU 1 HA GLU 1 8.503 16.779 9.830 5 1HB GLU 1 1HB GLU 1 8.678 15.808 12.778 6 2HB GLU 1 2HB GLU 1 9.720 15.230 11.484 7 1HG GLU 1 1HG GLU 1 10.609 17.558 11.093 8 2HG GLU 1 2HG GLU 1 9.607 18.162 12.411 9 HE1 GLU 1 HE2 GLU 1 12.933 15.952 13.118 10 H ASP 2 H ASP 2 8.221 14.988 8.699 11 HA ASP 2 HA ASP 2 5.863 13.165 9.128 12 1HB ASP 2 1HB ASP 2 8.078 13.300 6.956 13 2HB ASP 2 2HB ASP 2 6.866 12.046 6.989 14 HD1 ASP 2 HD2 ASP 2 7.411 15.349 6.661 15 H ASN 3 H ASN 3 9.292 12.367 8.565 16 HA ASN 3 HA ASN 3 10.791 10.758 9.461 17 1HB ASN 3 1HB ASN 3 8.786 10.535 11.801 18 2HB ASN 3 2HB ASN 3 10.436 9.972 11.885 19 1HD2 ASN 3 1HD2 ASN 3 11.824 13.309 12.470 20 2HD2 ASN 3 2HD2 ASN 3 12.169 11.744 11.576 21 H CYS 4 H CYS 4 8.292 10.047 8.218 22 HA CYS 4 HA CYS 4 7.144 8.152 7.140 23 1HB CYS 4 1HB CYS 4 8.047 6.114 7.137 24 2HB CYS 4 2HB CYS 4 9.205 7.114 6.446 25 H ILE 5 H ILE 5 6.129 5.988 7.678 26 HA ILE 5 HA ILE 5 5.299 5.889 10.690 27 HB ILE 5 HB ILE 5 3.324 4.594 8.694 28 1HG1 ILE 5 1HG1 ILE 5 3.382 6.989 7.951 29 2HG1 ILE 5 2HG1 ILE 5 1.960 6.482 8.708 30 1HG2 ILE 5 3HG2 ILE 5 3.107 5.511 11.611 31 2HG2 ILE 5 1HG2 ILE 5 1.789 4.921 10.582 32 3HG2 ILE 5 2HG2 ILE 5 3.128 3.854 10.977 33 1HD1 ILE 5 2HD1 ILE 5 3.113 7.548 10.914 34 2HD1 ILE 5 3HD1 ILE 5 4.155 8.312 9.681 35 3HD1 ILE 5 1HD1 ILE 5 2.372 8.576 9.661 36 H ALA 6 H ALA 6 6.839 4.400 11.221 37 HA ALA 6 HA ALA 6 7.471 2.060 9.392 38 1HB ALA 6 2HB ALA 6 9.330 3.266 10.669 39 2HB ALA 6 3HB ALA 6 8.595 2.789 12.226 40 3HB ALA 6 1HB ALA 6 9.275 1.556 11.135 41 H GLU 7 H GLU 7 5.025 2.463 11.094 42 HA GLU 7 HA GLU 7 4.732 -0.166 12.619 43 1HB GLU 7 1HB GLU 7 3.388 2.574 12.829 44 2HB GLU 7 2HB GLU 7 2.838 1.206 13.775 45 1HG GLU 7 1HG GLU 7 5.072 1.033 14.914 46 2HG GLU 7 2HG GLU 7 5.667 2.404 13.980 47 HE1 GLU 7 HE2 GLU 7 3.138 2.909 17.089 48 H ASP 8 H ASP 8 2.892 -1.153 12.969 49 HA ASP 8 HA ASP 8 0.866 -1.230 10.664 50 1HB ASP 8 1HB ASP 8 0.032 -3.423 11.897 51 2HB ASP 8 2HB ASP 8 1.266 -3.396 10.653 52 HD1 ASP 8 HD2 ASP 8 3.253 -3.819 11.058 53 H TYR 9 H TYR 9 -0.760 -0.397 11.207 54 HA TYR 9 HA TYR 9 -2.381 1.128 12.218 55 1HB TYR 9 1HB TYR 9 -2.012 -0.601 14.772 56 2HB TYR 9 2HB TYR 9 -3.379 0.400 14.368 57 HD1 TYR 9 HD2 TYR 9 -4.648 -0.208 12.033 58 HD2 TYR 9 HD1 TYR 9 -2.042 -2.938 14.100 59 HE1 TYR 9 HE2 TYR 9 -5.527 -2.077 10.703 60 HE2 TYR 9 HE1 TYR 9 -2.934 -4.789 12.767 61 HH TYR 9 HH TYR 9 -5.407 -4.243 10.263 62 H GLY 10 H GLY 10 0.321 1.960 12.148 63 1HA GLY 10 1HA GLY 10 0.811 3.715 14.574 64 2HA GLY 10 2HA GLY 10 1.745 3.800 13.194 65 H LYS 11 H LYS 11 0.718 5.747 14.495 66 HA LYS 11 HA LYS 11 -1.729 6.936 13.218 67 1HB LYS 11 1HB LYS 11 -1.071 9.169 14.316 68 2HB LYS 11 2HB LYS 11 -1.501 7.813 15.278 69 1HG LYS 11 1HG LYS 11 0.950 7.442 15.880 70 2HG LYS 11 2HG LYS 11 1.425 8.756 14.817 71 1HD LYS 11 1HD LYS 11 -0.378 9.038 17.307 72 2HD LYS 11 2HD LYS 11 1.349 9.311 17.308 73 1HE LYS 11 1HE LYS 11 -0.687 10.995 15.692 74 2HE LYS 11 2HE LYS 11 -0.009 11.431 17.254 75 1HZ LYS 11 1HZ LYS 11 2.184 11.491 16.278 76 2HZ LYS 11 2HZ LYS 11 1.170 12.514 15.505 77 H CYS 12 H CYS 12 -1.900 7.891 11.597 78 HA CYS 12 HA CYS 12 0.291 9.205 9.843 79 1HB CYS 12 1HB CYS 12 0.227 7.636 8.142 80 2HB CYS 12 2HB CYS 12 0.119 6.593 9.538 81 H THR 13 H THR 13 -0.842 9.454 7.622 82 HA THR 13 HA THR 13 -3.669 10.640 7.873 83 HB THR 13 HB THR 13 -2.414 12.751 6.507 84 HG1 THR 13 HG1 THR 13 -0.325 11.926 7.137 85 1HG2 THR 13 2HG2 THR 13 -4.009 13.087 8.364 86 2HG2 THR 13 3HG2 THR 13 -2.725 12.674 9.561 87 3HG2 THR 13 1HG2 THR 13 -2.568 14.119 8.526 88 H TRP 14 H TRP 14 -4.643 11.079 6.056 89 HA TRP 14 HA TRP 14 -3.695 9.835 3.396 90 1HB TRP 14 1HB TRP 14 -6.539 10.623 4.297 91 2HB TRP 14 2HB TRP 14 -6.115 10.288 2.632 92 HD1 TRP 14 HD1 TRP 14 -4.105 7.599 4.020 93 HE1 TRP 14 HE1 TRP 14 -5.371 5.307 4.210 94 HE3 TRP 14 HE3 TRP 14 -8.834 9.515 3.674 95 HZ2 TRP 14 HZ2 TRP 14 -8.136 4.586 4.210 96 HZ3 TRP 14 HZ3 TRP 14 -10.755 7.963 3.798 97 HH2 TRP 14 HH2 TRP 14 -10.411 5.540 4.065 98 H GLY 15 H GLY 15 -2.517 11.316 2.513 99 1HA GLY 15 1HA GLY 15 -1.896 13.479 1.444 100 2HA GLY 15 2HA GLY 15 -3.285 14.276 2.222 101 H GLY 16 H GLY 16 -0.335 12.477 2.927 102 1HA GLY 16 1HA GLY 16 0.385 13.948 5.583 103 2HA GLY 16 2HA GLY 16 -0.379 12.434 5.558 104 H THR 17 H THR 17 1.278 11.836 6.714 105 HA THR 17 HA THR 17 3.682 10.701 5.217 106 HB THR 17 HB THR 17 3.009 9.612 8.002 107 HG1 THR 17 HG1 THR 17 2.892 11.934 8.113 108 1HG2 THR 17 3HG2 THR 17 5.650 10.185 6.498 109 2HG2 THR 17 1HG2 THR 17 5.537 9.673 8.200 110 3HG2 THR 17 2HG2 THR 17 4.937 8.624 6.924 111 H LYS 18 H LYS 18 3.794 8.708 4.632 112 HA LYS 18 HA LYS 18 1.518 6.636 4.905 113 1HB LYS 18 1HB LYS 18 3.464 6.273 2.640 114 2HB LYS 18 2HB LYS 18 1.884 5.681 2.886 115 1HG LYS 18 1HG LYS 18 1.434 7.051 1.128 116 2HG LYS 18 2HG LYS 18 0.905 8.042 2.478 117 1HD LYS 18 1HD LYS 18 3.178 9.291 2.337 118 2HD LYS 18 2HD LYS 18 3.578 8.297 0.937 119 1HE LYS 18 1HE LYS 18 1.550 9.227 -0.291 120 2HE LYS 18 2HE LYS 18 1.134 10.197 1.131 121 1HZ LYS 18 1HZ LYS 18 3.670 10.418 -0.394 122 2HZ LYS 18 2HZ LYS 18 3.284 11.311 0.920 123 H CYS 19 H CYS 19 2.576 4.543 4.520 124 HA CYS 19 HA CYS 19 4.222 4.326 7.023 125 1HB CYS 19 1HB CYS 19 2.779 2.252 5.306 126 2HB CYS 19 2HB CYS 19 3.917 1.702 6.602 127 H CYS 20 H CYS 20 6.126 3.575 7.221 128 HA CYS 20 HA CYS 20 8.024 4.770 5.896 129 1HB CYS 20 1HB CYS 20 8.088 3.685 8.203 130 2HB CYS 20 2HB CYS 20 8.794 2.235 7.493 131 H ARG 21 H ARG 21 7.771 1.231 5.564 132 HA ARG 21 HA ARG 21 10.089 1.161 3.559 133 1HB ARG 21 1HB ARG 21 8.644 -1.039 5.234 134 2HB ARG 21 2HB ARG 21 9.801 -1.468 4.008 135 1HG ARG 21 1HG ARG 21 10.464 0.242 6.461 136 2HG ARG 21 2HG ARG 21 10.782 -1.466 6.291 137 1HD ARG 21 1HD ARG 21 12.104 0.764 4.606 138 2HD ARG 21 2HD ARG 21 12.820 -0.084 5.961 139 1HH1 ARG 21 2HH2 ARG 21 11.910 0.433 2.577 140 2HH1 ARG 21 1HH2 ARG 21 12.410 -0.577 1.130 141 1HH2 ARG 21 1HH1 ARG 21 13.510 -3.203 3.070 142 2HH2 ARG 21 2HH1 ARG 21 13.257 -2.503 1.393 143 H GLY 22 H GLY 22 7.645 2.028 2.908 144 1HA GLY 22 1HA GLY 22 6.445 2.247 0.662 145 2HA GLY 22 2HA GLY 22 7.224 0.779 0.133 146 H ARG 23 H ARG 23 5.110 1.878 2.568 147 HA ARG 23 HA ARG 23 3.323 -0.608 2.401 148 1HB ARG 23 1HB ARG 23 4.377 1.077 4.672 149 2HB ARG 23 2HB ARG 23 3.006 -0.036 4.951 150 1HG ARG 23 1HG ARG 23 4.704 -1.846 4.372 151 2HG ARG 23 2HG ARG 23 5.926 -0.529 4.304 152 1HD ARG 23 1HD ARG 23 6.171 -1.608 6.420 153 2HD ARG 23 2HD ARG 23 5.510 0.005 6.703 154 1HH1 ARG 23 2HH2 ARG 23 5.814 -1.277 8.807 155 2HH1 ARG 23 1HH2 ARG 23 4.726 -1.981 10.106 156 1HH2 ARG 23 1HH1 ARG 23 2.144 -2.585 7.909 157 2HH2 ARG 23 2HH1 ARG 23 2.782 -2.674 9.627 158 HA PRO 24 HA PRO 24 -0.074 2.514 2.021 159 1HB PRO 24 1HB PRO 24 -2.278 0.822 2.144 160 2HB PRO 24 2HB PRO 24 -1.193 0.919 0.753 161 1HG PRO 24 1HG PRO 24 -1.180 -1.151 3.011 162 2HG PRO 24 2HG PRO 24 -1.053 -1.451 1.263 163 1HD PRO 24 1HD PRO 24 1.151 -1.335 2.984 164 2HD PRO 24 2HD PRO 24 1.270 -0.903 1.249 165 H CYS 25 H CYS 25 -1.612 3.479 3.171 166 HA CYS 25 HA CYS 25 -1.857 2.818 6.162 167 1HB CYS 25 1HB CYS 25 -0.875 5.288 5.098 168 2HB CYS 25 2HB CYS 25 -2.574 5.619 5.545 169 H ARG 26 H ARG 26 -3.904 3.157 7.070 170 HA ARG 26 HA ARG 26 -6.328 3.304 5.221 171 1HB ARG 26 1HB ARG 26 -7.515 1.765 6.631 172 2HB ARG 26 2HB ARG 26 -6.072 0.940 6.110 173 1HG ARG 26 1HG ARG 26 -5.045 1.075 8.340 174 2HG ARG 26 2HG ARG 26 -6.135 2.324 8.864 175 1HD ARG 26 1HD ARG 26 -8.082 0.559 8.521 176 2HD ARG 26 2HD ARG 26 -6.786 -0.651 8.507 177 1HH1 ARG 26 2HH2 ARG 26 -9.034 -0.989 9.725 178 2HH1 ARG 26 1HH2 ARG 26 -9.558 -1.257 11.463 179 1HH2 ARG 26 1HH1 ARG 26 -6.952 0.576 12.767 180 2HH2 ARG 26 2HH1 ARG 26 -8.457 -0.430 13.067 181 H CYS 27 H CYS 27 -8.064 3.566 7.586 182 HA CYS 27 HA CYS 27 -6.800 5.815 9.131 183 1HB CYS 27 1HB CYS 27 -9.613 6.162 7.976 184 2HB CYS 27 2HB CYS 27 -8.904 7.200 9.168 185 H SER 28 H SER 28 -8.164 6.281 11.085 186 HA SER 28 HA SER 28 -9.020 3.948 12.720 187 1HB SER 28 1HB SER 28 -9.250 7.042 12.987 188 2HB SER 28 2HB SER 28 -9.927 5.996 14.209 189 HG SER 28 HG SER 28 -7.838 6.546 14.692 190 H MET 29 H MET 29 -11.152 4.249 13.919 191 HA MET 29 HA MET 29 -13.223 3.128 12.113 192 1HB MET 29 1HB MET 29 -13.194 3.896 15.126 193 2HB MET 29 2HB MET 29 -14.595 3.211 14.357 194 1HG MET 29 1HG MET 29 -11.862 1.801 14.594 195 2HG MET 29 2HG MET 29 -13.311 1.469 15.546 196 1HE MET 29 3HE MET 29 -11.626 1.174 11.952 197 2HE MET 29 2HE MET 29 -11.331 -0.213 13.045 198 3HE MET 29 1HE MET 29 -12.302 -0.434 11.560 199 H ILE 30 H ILE 30 -12.838 6.247 13.614 200 HA ILE 30 HA ILE 30 -15.607 7.270 12.835 201 HB ILE 30 HB ILE 30 -14.380 7.969 15.006 202 1HG1 ILE 30 1HG1 ILE 30 -16.251 9.317 14.017 203 2HG1 ILE 30 2HG1 ILE 30 -15.148 10.199 15.029 204 1HG2 ILE 30 1HG2 ILE 30 -12.015 8.244 14.051 205 2HG2 ILE 30 2HG2 ILE 30 -12.538 9.683 13.153 206 3HG2 ILE 30 3HG2 ILE 30 -12.566 9.681 14.922 207 1HD1 ILE 30 1HD1 ILE 30 -14.131 11.332 12.994 208 2HD1 ILE 30 2HD1 ILE 30 -15.314 10.486 11.964 209 3HD1 ILE 30 3HD1 ILE 30 -15.867 11.627 13.196 210 H GLY 31 H GLY 31 -12.272 7.946 11.758 211 1HA GLY 31 1HA GLY 31 -12.321 7.858 8.979 212 2HA GLY 31 2HA GLY 31 -13.343 9.267 9.210 213 H THR 32 H THR 32 -12.128 10.479 11.311 214 HA THR 32 HA THR 32 -9.552 11.632 10.114 215 HB THR 32 HB THR 32 -9.690 13.322 11.982 216 HG1 THR 32 HG1 THR 32 -11.688 13.438 13.102 217 1HG2 THR 32 2HG2 THR 32 -10.754 13.880 9.746 218 2HG2 THR 32 3HG2 THR 32 -12.306 13.201 10.304 219 3HG2 THR 32 1HG2 THR 32 -11.627 14.644 11.092 220 H ASN 33 H ASN 33 -7.727 11.809 11.421 221 HA ASN 33 HA ASN 33 -5.949 11.113 12.847 222 1HB ASN 33 1HB ASN 33 -8.187 9.812 14.596 223 2HB ASN 33 2HB ASN 33 -6.515 9.668 14.956 224 1HD2 ASN 33 1HD2 ASN 33 -6.294 13.006 16.333 225 2HD2 ASN 33 2HD2 ASN 33 -5.380 11.525 15.750 226 H CYS 34 H CYS 34 -5.987 10.039 10.650 227 HA CYS 34 HA CYS 34 -6.705 7.300 10.280 228 1HB CYS 34 1HB CYS 34 -4.561 8.874 8.821 229 2HB CYS 34 2HB CYS 34 -5.149 7.360 8.257 230 H GLU 35 H GLU 35 -5.158 5.473 9.675 231 HA GLU 35 HA GLU 35 -2.661 5.349 11.421 232 1HB GLU 35 1HB GLU 35 -4.371 2.853 11.692 233 2HB GLU 35 2HB GLU 35 -3.147 3.485 12.716 234 1HG GLU 35 1HG GLU 35 -4.620 5.219 13.693 235 2HG GLU 35 2HG GLU 35 -5.942 4.731 12.635 236 HE1 GLU 35 HE2 GLU 35 -4.823 2.391 15.762 237 H CYS 36 H CYS 36 -1.719 2.991 11.183 238 HA CYS 36 HA CYS 36 -1.170 2.659 8.189 239 1HB CYS 36 1HB CYS 36 0.872 2.586 10.051 240 2HB CYS 36 2HB CYS 36 0.298 0.954 10.290 241 H THR 37 H THR 37 -1.146 0.522 7.204 242 HA THR 37 HA THR 37 -2.548 -1.727 8.723 243 HB THR 37 HB THR 37 -4.344 -0.864 7.461 244 HG1 THR 37 HG1 THR 37 -4.064 -3.088 7.478 245 1HG2 THR 37 2HG2 THR 37 -3.160 0.382 5.535 246 2HG2 THR 37 3HG2 THR 37 -2.682 -1.185 4.832 247 3HG2 THR 37 1HG2 THR 37 -4.401 -0.725 4.919 248 HA PRO 38 HA PRO 38 1.127 -3.780 7.000 249 1HB PRO 38 1HB PRO 38 0.680 -6.373 7.915 250 2HB PRO 38 2HB PRO 38 1.105 -5.022 8.970 251 1HG PRO 38 1HG PRO 38 -1.659 -6.198 8.472 252 2HG PRO 38 2HG PRO 38 -0.939 -5.699 10.021 253 1HD PRO 38 1HD PRO 38 -2.711 -4.111 8.564 254 2HD PRO 38 2HD PRO 38 -1.506 -3.397 9.637 255 H ARG 39 H ARG 39 1.712 -4.499 5.133 256 HA ARG 39 HA ARG 39 -0.344 -5.629 3.153 257 1HB ARG 39 1HB ARG 39 1.330 -4.818 1.439 258 2HB ARG 39 2HB ARG 39 0.648 -3.593 2.448 259 1HG ARG 39 1HG ARG 39 2.896 -3.004 2.006 260 2HG ARG 39 2HG ARG 39 2.773 -3.331 3.723 261 1HD ARG 39 1HD ARG 39 3.903 -5.567 3.393 262 2HD ARG 39 2HD ARG 39 3.950 -5.295 1.639 263 1HH1 ARG 39 2HH2 ARG 39 5.877 -6.428 2.185 264 2HH1 ARG 39 1HH2 ARG 39 7.683 -6.117 2.266 265 1HH2 ARG 39 1HH1 ARG 39 7.297 -2.797 3.101 266 2HH2 ARG 39 2HH1 ARG 39 8.431 -4.195 2.751 267 H LEU 40 H LEU 40 1.973 -7.158 5.097 268 HA LEU 40 HA LEU 40 2.141 -9.459 3.103 269 1HB LEU 40 1HB LEU 40 4.233 -7.976 2.875 270 2HB LEU 40 2HB LEU 40 4.591 -8.263 4.563 271 HG LEU 40 HG LEU 40 4.833 -10.752 4.047 272 1HD1 LEU 40 3HD1 LEU 40 4.563 -9.877 1.091 273 2HD1 LEU 40 1HD1 LEU 40 5.119 -11.475 1.651 274 3HD1 LEU 40 2HD1 LEU 40 3.457 -10.960 1.971 275 1HD2 LEU 40 1HD2 LEU 40 6.823 -9.205 4.146 276 2HD2 LEU 40 2HD2 LEU 40 7.072 -10.522 2.985 277 3HD2 LEU 40 3HD2 LEU 40 6.670 -8.888 2.403 278 H ILE 41 H ILE 41 3.665 -8.889 6.286 279 HA ILE 41 HA ILE 41 2.182 -11.355 7.374 280 HB ILE 41 HB ILE 41 4.602 -9.896 8.663 281 1HG1 ILE 41 1HG1 ILE 41 5.533 -12.451 7.970 282 2HG1 ILE 41 2HG1 ILE 41 4.456 -12.169 6.624 283 1HG2 ILE 41 1HG2 ILE 41 3.226 -12.604 9.333 284 2HG2 ILE 41 2HG2 ILE 41 4.689 -11.958 10.119 285 3HG2 ILE 41 3HG2 ILE 41 3.147 -11.127 10.325 286 1HD1 ILE 41 3HD1 ILE 41 5.745 -9.952 6.191 287 2HD1 ILE 41 1HD1 ILE 41 6.820 -10.392 7.535 288 3HD1 ILE 41 2HD1 ILE 41 6.756 -11.415 6.081 289 H MET 42 H MET 42 0.429 -10.921 8.498 290 HA MET 42 HA MET 42 -0.458 -8.202 9.205 291 1HB MET 42 1HB MET 42 -2.497 -9.291 10.050 292 2HB MET 42 2HB MET 42 -2.053 -9.940 8.496 293 1HG MET 42 1HG MET 42 -1.160 -12.055 9.664 294 2HG MET 42 2HG MET 42 -1.696 -11.372 11.207 295 1HE MET 42 3HE MET 42 -2.688 -13.438 8.118 296 2HE MET 42 2HE MET 42 -4.417 -13.068 7.852 297 3HE MET 42 1HE MET 42 -3.173 -11.853 7.440 298 H GLU 43 H GLU 43 -0.465 -7.141 11.011 299 HA GLU 43 HA GLU 43 0.227 -6.298 13.136 300 1HB GLU 43 1HB GLU 43 -0.510 -9.168 13.956 301 2HB GLU 43 2HB GLU 43 -0.314 -7.854 15.104 302 1HG GLU 43 1HG GLU 43 -2.244 -6.595 14.125 303 2HG GLU 43 2HG GLU 43 -2.517 -7.876 12.948 304 HE1 GLU 43 HE2 GLU 43 -3.655 -8.271 16.797 305 H GLY 44 H GLY 44 2.250 -7.030 11.678 306 1HA GLY 44 1HA GLY 44 4.597 -6.586 13.187 307 2HA GLY 44 2HA GLY 44 4.419 -8.327 13.389 308 H LEU 45 H LEU 45 5.118 -5.787 11.107 309 HA LEU 45 HA LEU 45 5.443 -7.613 8.749 310 1HB LEU 45 1HB LEU 45 5.039 -4.774 9.096 311 2HB LEU 45 2HB LEU 45 6.682 -4.850 8.588 312 HG LEU 45 HG LEU 45 5.315 -4.438 6.710 313 1HD1 LEU 45 3HD1 LEU 45 7.195 -5.983 6.151 314 2HD1 LEU 45 1HD1 LEU 45 6.129 -7.391 6.380 315 3HD1 LEU 45 2HD1 LEU 45 5.805 -6.223 5.082 316 1HD2 LEU 45 2HD2 LEU 45 3.139 -5.285 7.592 317 2HD2 LEU 45 3HD2 LEU 45 3.427 -5.793 5.918 318 3HD2 LEU 45 1HD2 LEU 45 3.637 -6.958 7.246 319 H SER 46 H SER 46 7.340 -8.240 7.804 320 HA SER 46 HA SER 46 9.873 -8.463 9.376 321 1HB SER 46 1HB SER 46 10.760 -9.520 7.272 322 2HB SER 46 2HB SER 46 9.237 -10.238 7.763 323 HG SER 46 HG SER 46 8.198 -8.891 6.218 324 H PHE 47 H PHE 47 9.026 -6.601 6.448 325 HA PHE 47 HA PHE 47 11.302 -4.599 7.054 326 1HB PHE 47 1HB PHE 47 9.684 -4.960 4.448 327 2HB PHE 47 2HB PHE 47 10.810 -3.666 4.747 328 HD1 PHE 47 HD2 PHE 47 13.315 -4.242 5.217 329 HD2 PHE 47 HD1 PHE 47 10.521 -7.113 3.644 330 HE1 PHE 47 HE2 PHE 47 15.179 -5.619 4.391 331 HE2 PHE 47 HE1 PHE 47 12.398 -8.477 2.827 332 HZ PHE 47 HZ PHE 47 14.727 -7.736 3.197 333 H ALA 48 H ALA 48 10.303 -3.543 8.687 334 HA ALA 48 HA ALA 48 7.410 -2.633 8.462 335 1HB ALA 48 2HB ALA 48 8.176 -3.885 10.513 336 2HB ALA 48 3HB ALA 48 9.365 -2.609 10.876 337 3HB ALA 48 1HB ALA 48 7.619 -2.259 10.923 338 HXT ALA 48 HO ALA 48 10.039 0.427 9.119 No H/Q in entry = 338 Start of MODEL 13 Raw file had 348 H/Q atoms Start of MODEL 13 1 1H GLU 1 2H GLU 1 6.188 12.728 2.161 2 2H GLU 1 3H GLU 1 7.520 11.893 1.654 3 3H GLU 1 1H GLU 1 6.008 11.336 1.290 4 HA GLU 1 HA GLU 1 5.519 10.930 3.645 5 1HB GLU 1 1HB GLU 1 6.515 9.167 2.090 6 2HB GLU 1 2HB GLU 1 8.140 9.621 2.590 7 1HG GLU 1 1HG GLU 1 7.623 8.885 4.945 8 2HG GLU 1 2HG GLU 1 5.949 8.570 4.499 9 HE1 GLU 1 HE2 GLU 1 8.906 6.064 3.258 10 H ASP 2 H ASP 2 9.069 11.128 3.591 11 HA ASP 2 HA ASP 2 10.700 12.356 4.837 12 1HB ASP 2 1HB ASP 2 8.382 14.416 5.156 13 2HB ASP 2 2HB ASP 2 10.045 14.711 5.597 14 HD1 ASP 2 HD2 ASP 2 11.580 14.661 4.080 15 H ASN 3 H ASN 3 11.044 11.014 6.506 16 HA ASN 3 HA ASN 3 11.263 10.159 8.696 17 1HB ASN 3 1HB ASN 3 11.510 12.234 9.453 18 2HB ASN 3 2HB ASN 3 9.822 12.774 9.503 19 1HD2 ASN 3 1HD2 ASN 3 9.436 11.424 12.846 20 2HD2 ASN 3 2HD2 ASN 3 8.698 12.314 11.422 21 H CYS 4 H CYS 4 10.317 8.906 7.827 22 HA CYS 4 HA CYS 4 7.577 8.194 7.152 23 1HB CYS 4 1HB CYS 4 8.256 6.053 6.876 24 2HB CYS 4 2HB CYS 4 9.378 6.977 6.033 25 H ILE 5 H ILE 5 6.477 6.097 7.724 26 HA ILE 5 HA ILE 5 5.998 6.023 10.805 27 HB ILE 5 HB ILE 5 3.716 5.289 8.872 28 1HG1 ILE 5 1HG1 ILE 5 4.039 7.821 10.493 29 2HG1 ILE 5 2HG1 ILE 5 4.454 7.758 8.792 30 1HG2 ILE 5 3HG2 ILE 5 3.770 5.614 11.936 31 2HG2 ILE 5 1HG2 ILE 5 2.339 5.351 10.938 32 3HG2 ILE 5 2HG2 ILE 5 3.543 4.105 11.011 33 1HD1 ILE 5 3HD1 ILE 5 1.712 7.087 9.846 34 2HD1 ILE 5 1HD1 ILE 5 2.174 8.634 9.142 35 3HD1 ILE 5 2HD1 ILE 5 2.207 7.165 8.125 36 H ALA 6 H ALA 6 7.344 4.317 11.190 37 HA ALA 6 HA ALA 6 7.674 2.101 9.173 38 1HB ALA 6 2HB ALA 6 9.652 3.063 10.493 39 2HB ALA 6 3HB ALA 6 8.941 2.468 12.019 40 3HB ALA 6 1HB ALA 6 9.507 1.321 10.780 41 H GLU 7 H GLU 7 5.344 2.484 10.988 42 HA GLU 7 HA GLU 7 4.924 -0.244 12.270 43 1HB GLU 7 1HB GLU 7 3.500 2.470 12.594 44 2HB GLU 7 2HB GLU 7 3.073 1.052 13.521 45 1HG GLU 7 1HG GLU 7 5.313 0.996 14.623 46 2HG GLU 7 2HG GLU 7 5.833 2.405 13.702 47 HE1 GLU 7 HE2 GLU 7 3.963 4.732 15.466 48 H ASP 8 H ASP 8 3.020 -1.091 12.578 49 HA ASP 8 HA ASP 8 1.001 -0.963 10.281 50 1HB ASP 8 1HB ASP 8 0.172 -3.269 11.188 51 2HB ASP 8 2HB ASP 8 1.465 -3.106 10.001 52 HD2 ASP 8 HD2 ASP 8 3.392 -3.698 10.422 53 H TYR 9 H TYR 9 -0.580 -0.208 10.983 54 HA TYR 9 HA TYR 9 -2.218 1.135 12.196 55 1HB TYR 9 1HB TYR 9 -1.619 -0.695 14.639 56 2HB TYR 9 2HB TYR 9 -3.061 0.235 14.344 57 HD1 TYR 9 HD2 TYR 9 -4.360 -0.344 11.997 58 HD2 TYR 9 HD1 TYR 9 -1.592 -3.016 13.927 59 HE1 TYR 9 HE2 TYR 9 -5.088 -2.181 10.533 60 HE2 TYR 9 HE1 TYR 9 -2.332 -4.833 12.460 61 HH TYR 9 HH TYR 9 -4.819 -4.300 9.965 62 H GLY 10 H GLY 10 0.443 2.061 12.032 63 1HA GLY 10 1HA GLY 10 0.941 3.823 14.483 64 2HA GLY 10 2HA GLY 10 1.888 3.883 13.091 65 H LYS 11 H LYS 11 0.824 5.902 14.245 66 HA LYS 11 HA LYS 11 -1.719 6.868 12.923 67 1HB LYS 11 1HB LYS 11 -1.179 9.195 13.908 68 2HB LYS 11 2HB LYS 11 -1.562 7.859 14.917 69 1HG LYS 11 1HG LYS 11 0.909 7.654 15.592 70 2HG LYS 11 2HG LYS 11 1.310 8.921 14.446 71 1HD LYS 11 1HD LYS 11 1.289 9.945 16.618 72 2HD LYS 11 2HD LYS 11 -0.083 10.571 15.732 73 1HE LYS 11 1HE LYS 11 -0.802 10.186 18.009 74 2HE LYS 11 2HE LYS 11 -1.632 8.993 17.018 75 1HZ LYS 11 1HZ LYS 11 -0.001 7.348 17.719 76 2HZ LYS 11 2HZ LYS 11 -0.760 8.008 19.007 77 H CYS 12 H CYS 12 -1.917 7.632 11.234 78 HA CYS 12 HA CYS 12 0.162 9.114 9.506 79 1HB CYS 12 1HB CYS 12 -0.486 7.797 7.461 80 2HB CYS 12 2HB CYS 12 0.073 6.687 8.677 81 H THR 13 H THR 13 -0.900 9.885 7.472 82 HA THR 13 HA THR 13 -3.872 10.515 7.742 83 HB THR 13 HB THR 13 -3.942 12.773 7.854 84 HG1 THR 13 HG1 THR 13 -1.364 12.993 6.690 85 1HG2 THR 13 2HG2 THR 13 -2.441 12.383 9.924 86 2HG2 THR 13 3HG2 THR 13 -0.999 12.671 8.907 87 3HG2 THR 13 1HG2 THR 13 -2.154 13.983 9.198 88 H TRP 14 H TRP 14 -4.790 11.019 5.876 89 HA TRP 14 HA TRP 14 -3.380 10.306 3.242 90 1HB TRP 14 1HB TRP 14 -6.341 10.946 3.822 91 2HB TRP 14 2HB TRP 14 -5.687 10.653 2.224 92 HD1 TRP 14 HD1 TRP 14 -3.707 8.027 3.467 93 HE1 TRP 14 HE1 TRP 14 -4.849 5.674 3.674 94 HE3 TRP 14 HE3 TRP 14 -8.536 9.715 3.377 95 HZ2 TRP 14 HZ2 TRP 14 -7.569 4.815 3.740 96 HZ3 TRP 14 HZ3 TRP 14 -10.369 8.061 3.502 97 HH2 TRP 14 HH2 TRP 14 -9.894 5.652 3.681 98 H GLY 15 H GLY 15 -2.067 11.846 2.885 99 1HA GLY 15 1HA GLY 15 -1.462 14.085 1.886 100 2HA GLY 15 2HA GLY 15 -2.837 14.821 2.715 101 H GLY 16 H GLY 16 -0.038 12.792 3.456 102 1HA GLY 16 1HA GLY 16 1.031 14.339 5.890 103 2HA GLY 16 2HA GLY 16 0.065 12.947 6.218 104 H THR 17 H THR 17 1.858 12.219 7.138 105 HA THR 17 HA THR 17 4.040 10.952 5.435 106 HB THR 17 HB THR 17 3.576 9.837 8.268 107 HG1 THR 17 HG1 THR 17 3.567 12.167 8.386 108 1HG2 THR 17 2HG2 THR 17 5.365 8.895 6.717 109 2HG2 THR 17 3HG2 THR 17 6.208 10.448 6.781 110 3HG2 THR 17 1HG2 THR 17 5.931 9.490 8.256 111 H LYS 18 H LYS 18 4.077 8.988 4.845 112 HA LYS 18 HA LYS 18 1.697 7.014 4.951 113 1HB LYS 18 1HB LYS 18 3.884 6.488 2.996 114 2HB LYS 18 2HB LYS 18 2.220 6.118 2.914 115 1HG LYS 18 1HG LYS 18 3.248 8.976 2.350 116 2HG LYS 18 2HG LYS 18 3.173 7.701 1.163 117 1HD LYS 18 1HD LYS 18 1.251 8.978 0.781 118 2HD LYS 18 2HD LYS 18 0.685 7.467 1.477 119 1HE LYS 18 1HE LYS 18 0.334 8.619 3.712 120 2HE LYS 18 2HE LYS 18 0.995 10.123 3.053 121 1HZ LYS 18 1HZ LYS 18 -0.802 10.172 1.457 122 2HZ LYS 18 2HZ LYS 18 -1.387 10.121 2.983 123 H CYS 19 H CYS 19 2.637 4.822 4.667 124 HA CYS 19 HA CYS 19 4.250 4.503 7.244 125 1HB CYS 19 1HB CYS 19 2.457 2.494 5.810 126 2HB CYS 19 2HB CYS 19 3.214 2.251 7.416 127 H CYS 20 H CYS 20 6.105 4.030 7.165 128 HA CYS 20 HA CYS 20 7.921 4.753 5.640 129 1HB CYS 20 1HB CYS 20 8.199 3.742 7.954 130 2HB CYS 20 2HB CYS 20 8.623 2.187 7.221 131 H ARG 21 H ARG 21 7.594 1.180 5.540 132 HA ARG 21 HA ARG 21 9.544 1.007 3.196 133 1HB ARG 21 1HB ARG 21 9.648 -0.374 5.519 134 2HB ARG 21 2HB ARG 21 8.385 -1.373 4.819 135 1HG ARG 21 1HG ARG 21 10.034 -1.798 2.833 136 2HG ARG 21 2HG ARG 21 11.251 -0.927 3.745 137 1HD ARG 21 1HD ARG 21 9.793 -3.509 4.660 138 2HD ARG 21 2HD ARG 21 11.397 -3.441 3.949 139 1HH1 ARG 21 2HH2 ARG 21 9.116 -3.624 6.553 140 2HH1 ARG 21 1HH2 ARG 21 9.464 -3.532 8.353 141 1HH2 ARG 21 1HH1 ARG 21 12.593 -2.158 7.894 142 2HH2 ARG 21 2HH1 ARG 21 11.309 -2.753 9.062 143 H GLY 22 H GLY 22 7.059 1.796 2.852 144 1HA GLY 22 1HA GLY 22 5.460 1.787 0.841 145 2HA GLY 22 2HA GLY 22 6.102 0.229 0.394 146 H ARG 23 H ARG 23 4.794 1.299 3.375 147 HA ARG 23 HA ARG 23 2.606 -0.829 3.453 148 1HB ARG 23 1HB ARG 23 3.902 0.912 5.579 149 2HB ARG 23 2HB ARG 23 2.210 0.423 5.779 150 1HG ARG 23 1HG ARG 23 3.498 -0.885 7.119 151 2HG ARG 23 2HG ARG 23 2.756 -1.867 5.871 152 1HD ARG 23 1HD ARG 23 4.940 -2.804 6.029 153 2HD ARG 23 2HD ARG 23 5.102 -1.760 4.625 154 1HH1 ARG 23 2HH2 ARG 23 5.325 -2.570 8.178 155 2HH1 ARG 23 1HH2 ARG 23 6.634 -2.019 9.339 156 1HH2 ARG 23 1HH1 ARG 23 7.951 0.254 7.108 157 2HH2 ARG 23 2HH1 ARG 23 8.026 -0.521 8.769 158 HA PRO 24 HA PRO 24 -0.144 2.821 2.300 159 1HB PRO 24 1HB PRO 24 -2.455 1.394 1.796 160 2HB PRO 24 2HB PRO 24 -1.082 1.406 0.683 161 1HG PRO 24 1HG PRO 24 -1.845 -0.759 2.678 162 2HG PRO 24 2HG PRO 24 -1.302 -0.955 1.002 163 1HD PRO 24 1HD PRO 24 0.369 -1.198 3.265 164 2HD PRO 24 2HD PRO 24 0.979 -0.802 1.630 165 H CYS 25 H CYS 25 -2.445 3.383 3.156 166 HA CYS 25 HA CYS 25 -2.632 2.751 6.166 167 1HB CYS 25 1HB CYS 25 -2.151 5.395 4.887 168 2HB CYS 25 2HB CYS 25 -3.587 5.394 5.957 169 H ARG 26 H ARG 26 -4.588 2.814 7.028 170 HA ARG 26 HA ARG 26 -7.087 3.177 5.401 171 1HB ARG 26 1HB ARG 26 -6.618 0.632 7.094 172 2HB ARG 26 2HB ARG 26 -8.189 1.164 6.527 173 1HG ARG 26 1HG ARG 26 -5.838 0.372 4.706 174 2HG ARG 26 2HG ARG 26 -7.180 -0.672 5.156 175 1HD ARG 26 1HD ARG 26 -8.807 0.875 3.986 176 2HD ARG 26 2HD ARG 26 -7.472 1.957 3.551 177 1HH1 ARG 26 2HH2 ARG 26 -8.826 2.098 1.791 178 2HH1 ARG 26 1HH2 ARG 26 -8.845 1.604 0.024 179 1HH2 ARG 26 1HH1 ARG 26 -6.996 -1.251 0.572 180 2HH2 ARG 26 2HH1 ARG 26 -7.878 -0.166 -0.617 181 H CYS 27 H CYS 27 -8.311 4.502 6.598 182 HA CYS 27 HA CYS 27 -7.076 5.552 8.957 183 1HB CYS 27 1HB CYS 27 -9.892 6.269 7.919 184 2HB CYS 27 2HB CYS 27 -8.934 7.247 8.987 185 H SER 28 H SER 28 -8.309 6.173 10.924 186 HA SER 28 HA SER 28 -9.136 3.813 12.526 187 1HB SER 28 1HB SER 28 -7.707 6.011 13.115 188 2HB SER 28 2HB SER 28 -9.291 6.773 13.368 189 HG SER 28 HG SER 28 -8.403 5.859 15.223 190 H MET 29 H MET 29 -10.779 4.839 14.214 191 HA MET 29 HA MET 29 -13.334 3.636 13.287 192 1HB MET 29 1HB MET 29 -14.048 3.949 15.603 193 2HB MET 29 2HB MET 29 -12.373 3.419 15.562 194 1HG MET 29 1HG MET 29 -11.664 5.822 16.133 195 2HG MET 29 2HG MET 29 -13.393 6.162 16.392 196 1HE MET 29 3HE MET 29 -12.928 6.869 18.906 197 2HE MET 29 2HE MET 29 -12.068 5.832 20.082 198 3HE MET 29 1HE MET 29 -11.182 6.528 18.694 199 H ILE 30 H ILE 30 -12.479 6.820 14.069 200 HA ILE 30 HA ILE 30 -15.198 8.115 13.526 201 HB ILE 30 HB ILE 30 -12.410 9.462 13.885 202 1HG1 ILE 30 1HG1 ILE 30 -14.826 9.422 15.842 203 2HG1 ILE 30 2HG1 ILE 30 -13.509 8.280 15.948 204 1HG2 ILE 30 3HG2 ILE 30 -15.234 10.778 13.736 205 2HG2 ILE 30 1HG2 ILE 30 -13.725 11.635 14.135 206 3HG2 ILE 30 2HG2 ILE 30 -13.942 10.960 12.527 207 1HD1 ILE 30 3HD1 ILE 30 -11.835 10.124 16.308 208 2HD1 ILE 30 1HD1 ILE 30 -13.171 11.305 16.328 209 3HD1 ILE 30 2HD1 ILE 30 -13.091 10.034 17.564 210 H GLY 31 H GLY 31 -12.041 8.288 11.916 211 1HA GLY 31 1HA GLY 31 -12.376 7.826 9.196 212 2HA GLY 31 2HA GLY 31 -13.364 9.275 9.320 213 H THR 32 H THR 32 -11.859 10.724 11.125 214 HA THR 32 HA THR 32 -9.411 11.564 9.464 215 HB THR 32 HB THR 32 -9.294 13.576 10.954 216 HG1 THR 32 HG1 THR 32 -11.173 14.046 12.190 217 1HG2 THR 32 1HG2 THR 32 -10.539 13.755 8.750 218 2HG2 THR 32 2HG2 THR 32 -12.060 13.294 9.557 219 3HG2 THR 32 3HG2 THR 32 -11.251 14.820 9.982 220 H ASN 33 H ASN 33 -7.483 11.807 10.481 221 HA ASN 33 HA ASN 33 -5.573 11.226 11.773 222 1HB ASN 33 1HB ASN 33 -7.555 10.452 14.053 223 2HB ASN 33 2HB ASN 33 -5.833 10.333 14.160 224 1HD2 ASN 33 1HD2 ASN 33 -5.385 13.860 14.782 225 2HD2 ASN 33 2HD2 ASN 33 -4.585 12.263 14.366 226 H CYS 34 H CYS 34 -5.852 9.823 9.936 227 HA CYS 34 HA CYS 34 -6.795 7.097 10.047 228 1HB CYS 34 1HB CYS 34 -4.508 8.164 8.291 229 2HB CYS 34 2HB CYS 34 -5.427 6.715 7.960 230 H GLU 35 H GLU 35 -5.410 5.107 9.708 231 HA GLU 35 HA GLU 35 -2.719 5.217 11.212 232 1HB GLU 35 1HB GLU 35 -4.262 2.652 11.649 233 2HB GLU 35 2HB GLU 35 -3.017 3.385 12.569 234 1HG GLU 35 1HG GLU 35 -4.512 5.093 13.570 235 2HG GLU 35 2HG GLU 35 -5.884 4.456 12.665 236 HE1 GLU 35 HE2 GLU 35 -4.328 2.412 15.814 237 H CYS 36 H CYS 36 -1.651 3.096 10.990 238 HA CYS 36 HA CYS 36 -1.089 2.703 8.010 239 1HB CYS 36 1HB CYS 36 0.514 1.766 10.531 240 2HB CYS 36 2HB CYS 36 1.105 1.477 8.973 241 H THR 37 H THR 37 -0.697 0.536 7.183 242 HA THR 37 HA THR 37 -1.989 -1.807 8.635 243 HB THR 37 HB THR 37 -3.872 -0.850 7.442 244 HG1 THR 37 HG1 THR 37 -2.866 -3.170 6.173 245 1HG2 THR 37 3HG2 THR 37 -2.254 -1.281 4.807 246 2HG2 THR 37 1HG2 THR 37 -3.999 -0.973 4.859 247 3HG2 THR 37 2HG2 THR 37 -2.876 0.279 5.413 248 HA PRO 38 HA PRO 38 1.549 -4.102 6.829 249 1HB PRO 38 1HB PRO 38 -0.657 -6.250 6.512 250 2HB PRO 38 2HB PRO 38 0.988 -6.456 7.148 251 1HG PRO 38 1HG PRO 38 -1.079 -6.294 8.882 252 2HG PRO 38 2HG PRO 38 0.429 -5.418 9.243 253 1HD PRO 38 1HD PRO 38 -2.189 -4.253 8.177 254 2HD PRO 38 2HD PRO 38 -1.053 -3.567 9.323 255 H ARG 39 H ARG 39 2.326 -5.014 4.915 256 HA ARG 39 HA ARG 39 1.473 -3.496 2.587 257 1HB ARG 39 1HB ARG 39 3.443 -5.899 2.698 258 2HB ARG 39 2HB ARG 39 3.218 -4.842 1.314 259 1HG ARG 39 1HG ARG 39 3.885 -2.843 2.842 260 2HG ARG 39 2HG ARG 39 4.315 -4.040 4.051 261 1HD ARG 39 1HD ARG 39 6.356 -3.465 2.959 262 2HD ARG 39 2HD ARG 39 5.963 -5.096 2.401 263 1HH1 ARG 39 2HH2 ARG 39 8.016 -4.438 1.515 264 2HH1 ARG 39 1HH2 ARG 39 8.730 -4.039 -0.127 265 1HH2 ARG 39 1HH1 ARG 39 5.780 -2.728 -1.335 266 2HH2 ARG 39 2HH1 ARG 39 7.544 -3.134 -1.634 267 H LEU 40 H LEU 40 0.135 -3.898 1.034 268 HA LEU 40 HA LEU 40 -0.841 -6.749 0.361 269 1HB LEU 40 1HB LEU 40 -2.167 -4.042 -0.270 270 2HB LEU 40 2HB LEU 40 -2.735 -5.594 -0.846 271 HG LEU 40 HG LEU 40 -2.580 -4.812 2.131 272 1HD1 LEU 40 1HD1 LEU 40 -4.238 -3.403 0.910 273 2HD1 LEU 40 2HD1 LEU 40 -5.039 -4.858 0.266 274 3HD1 LEU 40 3HD1 LEU 40 -5.053 -4.524 2.016 275 1HD2 LEU 40 1HD2 LEU 40 -3.935 -7.262 0.812 276 2HD2 LEU 40 2HD2 LEU 40 -2.498 -7.297 1.866 277 3HD2 LEU 40 3HD2 LEU 40 -4.064 -6.805 2.530 278 H ILE 41 H ILE 41 1.020 -7.197 -0.772 279 HA ILE 41 HA ILE 41 2.098 -5.258 -2.817 280 HB ILE 41 HB ILE 41 3.553 -6.380 -1.047 281 1HG1 ILE 41 1HG1 ILE 41 4.375 -7.107 -3.953 282 2HG1 ILE 41 2HG1 ILE 41 4.373 -5.468 -3.327 283 1HG2 ILE 41 3HG2 ILE 41 2.492 -8.745 -1.139 284 2HG2 ILE 41 1HG2 ILE 41 3.263 -9.000 -2.724 285 3HG2 ILE 41 2HG2 ILE 41 4.253 -8.762 -1.270 286 1HD1 ILE 41 2HD1 ILE 41 6.060 -6.109 -1.545 287 2HD1 ILE 41 3HD1 ILE 41 6.153 -7.742 -2.259 288 3HD1 ILE 41 1HD1 ILE 41 6.652 -6.326 -3.209 289 H MET 42 H MET 42 1.793 -5.369 -4.860 290 HA MET 42 HA MET 42 0.923 -7.938 -6.300 291 1HB MET 42 1HB MET 42 -0.367 -5.141 -6.644 292 2HB MET 42 2HB MET 42 -0.627 -6.498 -7.726 293 1HG MET 42 1HG MET 42 -1.429 -6.446 -4.754 294 2HG MET 42 2HG MET 42 -2.512 -6.263 -6.143 295 1HE MET 42 2HE MET 42 -3.898 -8.308 -4.856 296 2HE MET 42 1HE MET 42 -3.185 -9.926 -4.587 297 3HE MET 42 3HE MET 42 -2.580 -8.521 -3.660 298 H GLU 43 H GLU 43 1.733 -4.549 -7.036 299 HA GLU 43 HA GLU 43 3.479 -3.491 -8.236 300 1HB GLU 43 1HB GLU 43 4.863 -6.272 -8.404 301 2HB GLU 43 2HB GLU 43 5.580 -4.729 -8.803 302 1HG GLU 43 1HG GLU 43 5.392 -3.936 -6.434 303 2HG GLU 43 2HG GLU 43 4.623 -5.449 -5.967 304 HE1 GLU 43 HE2 GLU 43 8.601 -5.219 -6.572 305 H GLY 44 H GLY 44 3.648 -2.908 -10.260 306 1HA GLY 44 1HA GLY 44 3.877 -4.525 -12.639 307 2HA GLY 44 2HA GLY 44 2.151 -4.211 -12.469 308 H LEU 45 H LEU 45 5.299 -2.675 -12.782 309 HA LEU 45 HA LEU 45 4.097 -0.538 -14.551 310 1HB LEU 45 1HB LEU 45 4.151 0.488 -12.214 311 2HB LEU 45 2HB LEU 45 5.873 0.184 -12.124 312 HG LEU 45 HG LEU 45 6.210 1.746 -14.128 313 1HD1 LEU 45 1HD1 LEU 45 3.218 2.427 -13.713 314 2HD1 LEU 45 2HD1 LEU 45 4.358 3.347 -14.726 315 3HD1 LEU 45 3HD1 LEU 45 3.932 1.687 -15.167 316 1HD2 LEU 45 3HD2 LEU 45 6.568 2.525 -11.783 317 2HD2 LEU 45 1HD2 LEU 45 5.925 3.835 -12.791 318 3HD2 LEU 45 2HD2 LEU 45 4.853 2.987 -11.647 319 H SER 46 H SER 46 5.070 -1.545 -16.182 320 HA SER 46 HA SER 46 6.654 -2.433 -17.716 321 1HB SER 46 1HB SER 46 7.941 -0.249 -17.352 322 2HB SER 46 2HB SER 46 8.838 -0.983 -16.020 323 HG SER 46 HG SER 46 8.717 -1.934 -18.690 324 H PHE 47 H PHE 47 8.803 -2.652 -14.892 325 HA PHE 47 HA PHE 47 8.690 -5.684 -14.891 326 1HB PHE 47 1HB PHE 47 10.432 -5.592 -13.220 327 2HB PHE 47 2HB PHE 47 10.872 -4.515 -14.498 328 HD1 PHE 47 HD2 PHE 47 10.740 -1.948 -14.095 329 HD2 PHE 47 HD1 PHE 47 10.145 -4.785 -10.913 330 HE1 PHE 47 HE2 PHE 47 11.087 -0.171 -12.430 331 HE2 PHE 47 HE1 PHE 47 10.500 -2.996 -9.264 332 HZ PHE 47 HZ PHE 47 10.966 -0.687 -10.016 333 H ALA 48 H ALA 48 7.747 -6.910 -13.353 334 HA ALA 48 HA ALA 48 5.858 -5.614 -11.294 335 1HB ALA 48 1HB ALA 48 5.932 -8.518 -12.371 336 2HB ALA 48 2HB ALA 48 4.781 -7.863 -11.182 337 3HB ALA 48 3HB ALA 48 4.773 -7.248 -12.845 338 HXT ALA 48 HO ALA 48 8.340 -6.159 -8.977 No H/Q in entry = 338 Start of MODEL 14 Raw file had 348 H/Q atoms Start of MODEL 14 1 1H GLU 1 1H GLU 1 9.880 6.648 11.161 2 2H GLU 1 2H GLU 1 10.306 5.408 10.157 3 3H GLU 1 3H GLU 1 9.837 5.090 11.709 4 HA GLU 1 HA GLU 1 11.787 6.241 12.615 5 1HB GLU 1 1HB GLU 1 13.494 4.585 11.919 6 2HB GLU 1 2HB GLU 1 11.967 3.845 12.320 7 1HG GLU 1 1HG GLU 1 11.502 3.560 9.782 8 2HG GLU 1 2HG GLU 1 13.123 4.161 9.471 9 HE2 GLU 1 HE2 GLU 1 12.494 0.438 10.858 10 H ASP 2 H ASP 2 12.202 8.252 12.101 11 HA ASP 2 HA ASP 2 13.040 10.228 11.103 12 1HB ASP 2 1HB ASP 2 15.168 8.752 11.079 13 2HB ASP 2 2HB ASP 2 14.824 8.296 9.423 14 HD2 ASP 2 HD2 ASP 2 15.081 9.707 7.897 15 H ASN 3 H ASN 3 11.111 10.754 10.197 16 HA ASN 3 HA ASN 3 9.727 11.695 8.547 17 1HB ASN 3 1HB ASN 3 11.928 10.835 6.565 18 2HB ASN 3 2HB ASN 3 10.677 11.977 6.153 19 1HD2 ASN 3 1HD2 ASN 3 12.281 14.809 7.740 20 2HD2 ASN 3 2HD2 ASN 3 10.668 14.100 7.228 21 H CYS 4 H CYS 4 9.926 8.844 8.948 22 HA CYS 4 HA CYS 4 7.661 8.064 6.953 23 1HB CYS 4 2HB CYS 4 8.338 5.725 7.169 24 2HB CYS 4 1HB CYS 4 9.074 6.608 6.002 25 H ILE 5 H ILE 5 6.754 6.057 7.631 26 HA ILE 5 HA ILE 5 6.010 6.077 10.686 27 HB ILE 5 HB ILE 5 3.891 4.931 8.774 28 1HG1 ILE 5 1HG1 ILE 5 3.877 7.715 9.984 29 2HG1 ILE 5 2HG1 ILE 5 4.283 7.447 8.317 30 1HG2 ILE 5 2HG2 ILE 5 3.942 4.217 11.229 31 2HG2 ILE 5 3HG2 ILE 5 3.611 5.912 11.663 32 3HG2 ILE 5 1HG2 ILE 5 2.461 4.976 10.683 33 1HD1 ILE 5 3HD1 ILE 5 1.601 6.604 9.466 34 2HD1 ILE 5 1HD1 ILE 5 1.928 8.073 8.525 35 3HD1 ILE 5 2HD1 ILE 5 2.104 6.465 7.775 36 H ALA 6 H ALA 6 7.481 4.516 11.260 37 HA ALA 6 HA ALA 6 8.049 2.137 9.555 38 1HB ALA 6 2HB ALA 6 9.762 3.031 11.274 39 2HB ALA 6 3HB ALA 6 8.666 2.625 12.618 40 3HB ALA 6 1HB ALA 6 9.418 1.340 11.642 41 H GLU 7 H GLU 7 5.636 2.776 11.402 42 HA GLU 7 HA GLU 7 3.801 1.761 12.626 43 1HB GLU 7 1HB GLU 7 2.381 1.328 10.754 44 2HB GLU 7 2HB GLU 7 3.564 2.312 10.055 45 1HG GLU 7 1HG GLU 7 3.004 -0.713 9.725 46 2HG GLU 7 2HG GLU 7 2.855 0.501 8.508 47 HE2 GLU 7 HE2 GLU 7 5.997 -1.752 8.553 48 H ASP 8 H ASP 8 2.413 0.460 12.825 49 HA ASP 8 HA ASP 8 1.717 -2.040 12.140 50 1HB ASP 8 1HB ASP 8 3.316 -3.255 13.301 51 2HB ASP 8 2HB ASP 8 3.045 -2.321 14.829 52 HD1 ASP 8 HD2 ASP 8 1.470 -4.283 12.506 53 H TYR 9 H TYR 9 0.215 -1.337 12.339 54 HA TYR 9 HA TYR 9 -1.822 0.332 12.428 55 1HB TYR 9 1HB TYR 9 -1.707 -0.527 15.405 56 2HB TYR 9 2HB TYR 9 -3.110 -0.034 14.493 57 HD1 TYR 9 HD2 TYR 9 -3.326 -1.601 12.127 58 HD2 TYR 9 HD1 TYR 9 -1.309 -2.910 15.676 59 HE1 TYR 9 HE2 TYR 9 -3.721 -3.930 11.483 60 HE2 TYR 9 HE1 TYR 9 -1.704 -5.235 15.033 61 HH TYR 9 HH TYR 9 -3.380 -6.064 12.003 62 H GLY 10 H GLY 10 0.602 1.460 12.342 63 1HA GLY 10 1HA GLY 10 1.278 3.561 14.209 64 2HA GLY 10 2HA GLY 10 1.593 3.681 12.498 65 H LYS 11 H LYS 11 1.143 5.829 13.562 66 HA LYS 11 HA LYS 11 -1.772 6.713 12.964 67 1HB LYS 11 1HB LYS 11 0.378 8.586 13.987 68 2HB LYS 11 2HB LYS 11 -1.274 8.992 13.734 69 1HG LYS 11 1HG LYS 11 -0.578 6.857 15.847 70 2HG LYS 11 2HG LYS 11 -0.420 8.564 16.175 71 1HD LYS 11 1HD LYS 11 -2.518 7.898 17.050 72 2HD LYS 11 2HD LYS 11 -2.832 8.976 15.699 73 1HE LYS 11 1HE LYS 11 -3.486 7.030 14.247 74 2HE LYS 11 2HE LYS 11 -3.022 5.886 15.517 75 1HZ LYS 11 1HZ LYS 11 -5.151 7.945 15.744 76 2HZ LYS 11 2HZ LYS 11 -4.740 6.890 16.923 77 H CYS 12 H CYS 12 -2.040 7.608 11.267 78 HA CYS 12 HA CYS 12 0.057 8.770 9.357 79 1HB CYS 12 1HB CYS 12 -0.690 7.462 7.399 80 2HB CYS 12 2HB CYS 12 -0.343 6.306 8.646 81 H THR 13 H THR 13 -1.008 9.608 7.381 82 HA THR 13 HA THR 13 -3.901 10.488 7.745 83 HB THR 13 HB THR 13 -3.762 12.725 7.934 84 HG1 THR 13 HG1 THR 13 -2.853 12.974 5.874 85 1HG2 THR 13 2HG2 THR 13 -2.018 12.261 9.785 86 2HG2 THR 13 3HG2 THR 13 -0.712 12.440 8.579 87 3HG2 THR 13 1HG2 THR 13 -1.728 13.831 9.004 88 H TRP 14 H TRP 14 -4.808 11.107 5.918 89 HA TRP 14 HA TRP 14 -3.612 10.176 3.246 90 1HB TRP 14 1HB TRP 14 -6.438 11.242 3.835 91 2HB TRP 14 2HB TRP 14 -5.866 10.650 2.290 92 HD1 TRP 14 HD1 TRP 14 -4.391 7.863 4.155 93 HE1 TRP 14 HE1 TRP 14 -6.029 5.889 4.632 94 HE3 TRP 14 HE3 TRP 14 -8.761 10.449 3.328 95 HZ2 TRP 14 HZ2 TRP 14 -8.877 5.620 4.631 96 HZ3 TRP 14 HZ3 TRP 14 -10.907 9.268 3.647 97 HH2 TRP 14 HH2 TRP 14 -10.962 6.892 4.289 98 H GLY 15 H GLY 15 -2.197 11.631 2.689 99 1HA GLY 15 1HA GLY 15 -1.466 13.796 1.667 100 2HA GLY 15 2HA GLY 15 -2.798 14.636 2.459 101 H GLY 16 H GLY 16 -0.012 12.608 3.211 102 1HA GLY 16 1HA GLY 16 1.161 14.205 5.521 103 2HA GLY 16 2HA GLY 16 0.114 12.908 6.004 104 H THR 17 H THR 17 1.936 12.187 6.929 105 HA THR 17 HA THR 17 4.020 10.703 5.309 106 HB THR 17 HB THR 17 3.493 9.785 8.202 107 HG1 THR 17 HG1 THR 17 4.877 12.157 7.413 108 1HG2 THR 17 3HG2 THR 17 5.350 8.722 6.810 109 2HG2 THR 17 1HG2 THR 17 6.135 10.291 6.635 110 3HG2 THR 17 2HG2 THR 17 5.964 9.543 8.238 111 H LYS 18 H LYS 18 4.043 8.670 4.890 112 HA LYS 18 HA LYS 18 1.722 6.708 5.415 113 1HB LYS 18 1HB LYS 18 3.396 6.408 2.922 114 2HB LYS 18 2HB LYS 18 1.901 5.677 3.330 115 1HG LYS 18 1HG LYS 18 2.134 8.616 2.495 116 2HG LYS 18 2HG LYS 18 1.622 7.278 1.479 117 1HD LYS 18 1HD LYS 18 -0.346 6.838 3.000 118 2HD LYS 18 2HD LYS 18 0.118 8.181 4.030 119 1HE LYS 18 1HE LYS 18 -0.677 8.428 1.048 120 2HE LYS 18 2HE LYS 18 -1.751 8.713 2.416 121 1HZ LYS 18 1HZ LYS 18 -0.343 10.523 3.130 122 2HZ LYS 18 2HZ LYS 18 -0.876 10.765 1.604 123 H CYS 19 H CYS 19 2.690 4.615 4.806 124 HA CYS 19 HA CYS 19 4.555 4.187 7.145 125 1HB CYS 19 1HB CYS 19 2.742 2.349 5.524 126 2HB CYS 19 2HB CYS 19 4.017 1.634 6.549 127 H CYS 20 H CYS 20 6.379 3.322 7.185 128 HA CYS 20 HA CYS 20 8.204 4.517 5.741 129 1HB CYS 20 1HB CYS 20 8.474 3.398 7.999 130 2HB CYS 20 2HB CYS 20 9.040 1.928 7.204 131 H ARG 21 H ARG 21 7.556 1.084 5.322 132 HA ARG 21 HA ARG 21 9.674 0.728 3.129 133 1HB ARG 21 1HB ARG 21 9.402 -0.890 5.236 134 2HB ARG 21 2HB ARG 21 7.913 -1.446 4.502 135 1HG ARG 21 1HG ARG 21 9.652 -3.047 4.096 136 2HG ARG 21 2HG ARG 21 9.245 -2.351 2.540 137 1HD ARG 21 1HD ARG 21 11.304 -0.850 2.677 138 2HD ARG 21 2HD ARG 21 11.691 -1.541 4.263 139 1HH1 ARG 21 2HH2 ARG 21 13.719 -1.188 2.879 140 2HH1 ARG 21 1HH2 ARG 21 14.992 -2.249 2.090 141 1HH2 ARG 21 1HH1 ARG 21 12.795 -4.853 1.553 142 2HH2 ARG 21 2HH1 ARG 21 14.500 -4.194 1.387 143 H GLY 22 H GLY 22 7.423 2.092 2.750 144 1HA GLY 22 1HA GLY 22 6.047 2.731 0.744 145 2HA GLY 22 2HA GLY 22 6.653 1.309 -0.068 146 H ARG 23 H ARG 23 4.867 1.894 2.759 147 HA ARG 23 HA ARG 23 2.776 -0.243 2.064 148 1HB ARG 23 1HB ARG 23 3.961 0.746 4.687 149 2HB ARG 23 2HB ARG 23 2.558 -0.291 4.704 150 1HG ARG 23 1HG ARG 23 5.428 -0.912 3.777 151 2HG ARG 23 2HG ARG 23 4.638 -1.397 5.253 152 1HD ARG 23 1HD ARG 23 4.546 -3.383 4.039 153 2HD ARG 23 2HD ARG 23 2.920 -2.739 3.792 154 1HH1 ARG 23 2HH2 ARG 23 3.984 -5.013 2.644 155 2HH1 ARG 23 1HH2 ARG 23 4.197 -5.552 0.903 156 1HH2 ARG 23 1HH1 ARG 23 4.540 -2.327 -0.274 157 2HH2 ARG 23 2HH1 ARG 23 4.492 -4.124 -0.645 158 HA PRO 24 HA PRO 24 -0.368 2.990 2.136 159 1HB PRO 24 1HB PRO 24 -2.661 1.447 1.900 160 2HB PRO 24 2HB PRO 24 -1.404 1.463 0.658 161 1HG PRO 24 1HG PRO 24 -1.773 -0.604 2.896 162 2HG PRO 24 2HG PRO 24 -1.587 -0.907 1.152 163 1HD PRO 24 1HD PRO 24 0.562 -1.012 2.901 164 2HD PRO 24 2HD PRO 24 0.746 -0.445 1.212 165 H CYS 25 H CYS 25 -2.553 3.481 3.046 166 HA CYS 25 HA CYS 25 -2.758 3.128 6.066 167 1HB CYS 25 1HB CYS 25 -1.317 4.976 6.035 168 2HB CYS 25 2HB CYS 25 -1.991 5.650 4.555 169 H ARG 26 H ARG 26 -4.752 3.526 6.855 170 HA ARG 26 HA ARG 26 -7.106 4.230 5.144 171 1HB ARG 26 1HB ARG 26 -6.684 1.745 4.673 172 2HB ARG 26 2HB ARG 26 -6.884 1.410 6.387 173 1HG ARG 26 1HG ARG 26 -9.285 2.291 6.247 174 2HG ARG 26 2HG ARG 26 -9.035 2.619 4.538 175 1HD ARG 26 1HD ARG 26 -10.228 0.523 4.692 176 2HD ARG 26 2HD ARG 26 -8.600 0.157 4.115 177 1HH1 ARG 26 2HH2 ARG 26 -9.543 -1.844 4.074 178 2HH1 ARG 26 1HH2 ARG 26 -9.463 -3.444 4.969 179 1HH2 ARG 26 1HH1 ARG 26 -8.716 -1.972 7.992 180 2HH2 ARG 26 2HH1 ARG 26 -9.026 -3.509 7.038 181 H CYS 27 H CYS 27 -8.593 5.224 6.557 182 HA CYS 27 HA CYS 27 -7.463 5.835 9.049 183 1HB CYS 27 1HB CYS 27 -10.180 6.528 7.873 184 2HB CYS 27 2HB CYS 27 -10.003 6.947 9.529 185 H SER 28 H SER 28 -8.669 6.013 11.042 186 HA SER 28 HA SER 28 -9.214 3.430 12.438 187 1HB SER 28 1HB SER 28 -7.969 5.705 13.200 188 2HB SER 28 2HB SER 28 -9.595 6.309 13.512 189 HG SER 28 HG SER 28 -8.630 5.329 15.287 190 H MET 29 H MET 29 -10.922 4.195 14.205 191 HA MET 29 HA MET 29 -13.390 2.877 13.175 192 1HB MET 29 1HB MET 29 -14.104 2.910 15.518 193 2HB MET 29 2HB MET 29 -12.403 2.512 15.409 194 1HG MET 29 1HG MET 29 -12.417 3.779 17.322 195 2HG MET 29 2HG MET 29 -11.958 5.019 16.147 196 1HE MET 29 1HE MET 29 -12.744 6.930 17.856 197 2HE MET 29 3HE MET 29 -14.347 6.961 18.647 198 3HE MET 29 2HE MET 29 -13.174 5.675 19.061 199 H ILE 30 H ILE 30 -12.778 6.024 14.313 200 HA ILE 30 HA ILE 30 -15.612 7.084 13.968 201 HB ILE 30 HB ILE 30 -14.002 7.918 15.796 202 1HG1 ILE 30 1HG1 ILE 30 -14.949 10.192 13.907 203 2HG1 ILE 30 2HG1 ILE 30 -16.046 9.229 14.882 204 1HG2 ILE 30 3HG2 ILE 30 -11.868 8.095 14.322 205 2HG2 ILE 30 1HG2 ILE 30 -12.567 9.538 13.550 206 3HG2 ILE 30 2HG2 ILE 30 -12.190 9.541 15.282 207 1HD1 ILE 30 1HD1 ILE 30 -14.910 10.003 17.004 208 2HD1 ILE 30 2HD1 ILE 30 -13.846 11.055 16.031 209 3HD1 ILE 30 3HD1 ILE 30 -15.601 11.335 16.045 210 H GLY 31 H GLY 31 -12.625 7.445 12.100 211 1HA GLY 31 1HA GLY 31 -13.176 7.383 9.469 212 2HA GLY 31 2HA GLY 31 -14.244 8.732 9.781 213 H THR 32 H THR 32 -12.393 9.975 11.687 214 HA THR 32 HA THR 32 -10.279 11.114 9.747 215 HB THR 32 HB THR 32 -10.216 13.159 11.202 216 HG1 THR 32 HG1 THR 32 -12.592 12.023 12.302 217 1HG2 THR 32 1HG2 THR 32 -11.647 13.192 9.106 218 2HG2 THR 32 2HG2 THR 32 -13.053 12.626 10.045 219 3HG2 THR 32 3HG2 THR 32 -12.337 14.219 10.381 220 H ASN 33 H ASN 33 -8.264 11.614 10.700 221 HA ASN 33 HA ASN 33 -6.301 11.334 11.998 222 1HB ASN 33 1HB ASN 33 -8.185 10.254 14.241 223 2HB ASN 33 2HB ASN 33 -6.474 10.223 14.360 224 1HD2 ASN 33 1HD2 ASN 33 -6.262 13.741 15.169 225 2HD2 ASN 33 2HD2 ASN 33 -5.361 12.201 14.742 226 H CYS 34 H CYS 34 -6.289 9.956 10.122 227 HA CYS 34 HA CYS 34 -7.107 7.290 10.110 228 1HB CYS 34 1HB CYS 34 -4.813 8.470 8.494 229 2HB CYS 34 2HB CYS 34 -5.301 6.812 8.208 230 H GLU 35 H GLU 35 -5.804 5.286 9.830 231 HA GLU 35 HA GLU 35 -3.181 5.178 11.442 232 1HB GLU 35 1HB GLU 35 -4.948 2.701 11.432 233 2HB GLU 35 2HB GLU 35 -3.534 2.992 12.328 234 1HG GLU 35 1HG GLU 35 -4.466 4.639 13.813 235 2HG GLU 35 2HG GLU 35 -6.030 4.594 13.001 236 HE2 GLU 35 HE2 GLU 35 -7.112 1.672 14.483 237 H CYS 36 H CYS 36 -2.212 3.096 10.952 238 HA CYS 36 HA CYS 36 -1.656 3.009 7.921 239 1HB CYS 36 1HB CYS 36 0.248 3.535 9.520 240 2HB CYS 36 2HB CYS 36 0.109 1.908 10.220 241 H THR 37 H THR 37 -1.867 1.111 6.794 242 HA THR 37 HA THR 37 -2.895 -1.446 8.198 243 HB THR 37 HB THR 37 -3.487 -2.223 5.884 244 HG1 THR 37 HG1 THR 37 -2.296 -0.621 4.745 245 1HG2 THR 37 3HG2 THR 37 -4.957 0.291 6.949 246 2HG2 THR 37 1HG2 THR 37 -5.646 -0.894 5.808 247 3HG2 THR 37 2HG2 THR 37 -5.244 -1.387 7.467 248 HA PRO 38 HA PRO 38 1.551 -2.570 7.419 249 1HB PRO 38 1HB PRO 38 0.529 -5.216 8.624 250 2HB PRO 38 2HB PRO 38 1.998 -4.309 9.032 251 1HG PRO 38 1HG PRO 38 -0.163 -4.183 10.678 252 2HG PRO 38 2HG PRO 38 0.748 -2.697 10.313 253 1HD PRO 38 1HD PRO 38 -1.926 -3.564 9.080 254 2HD PRO 38 2HD PRO 38 -1.388 -1.976 9.655 255 H ARG 39 H ARG 39 -1.082 -4.723 6.442 256 HA ARG 39 HA ARG 39 -1.220 -6.608 4.953 257 1HB ARG 39 1HB ARG 39 -0.663 -6.042 2.618 258 2HB ARG 39 2HB ARG 39 -1.546 -4.755 3.384 259 1HG ARG 39 1HG ARG 39 0.413 -3.305 3.483 260 2HG ARG 39 2HG ARG 39 1.509 -4.578 2.996 261 1HD ARG 39 1HD ARG 39 -0.735 -3.445 1.200 262 2HD ARG 39 2HD ARG 39 0.944 -2.893 1.213 263 1HH1 ARG 39 2HH2 ARG 39 0.568 -2.671 -0.900 264 2HH1 ARG 39 1HH2 ARG 39 1.032 -3.452 -2.494 265 1HH2 ARG 39 1HH1 ARG 39 1.304 -6.602 -1.128 266 2HH2 ARG 39 2HH1 ARG 39 1.421 -5.529 -2.612 267 H LEU 40 H LEU 40 0.269 -7.638 6.509 268 HA LEU 40 HA LEU 40 3.043 -8.336 5.497 269 1HB LEU 40 1HB LEU 40 3.360 -9.408 7.604 270 2HB LEU 40 2HB LEU 40 2.649 -7.868 7.883 271 HG LEU 40 HG LEU 40 1.822 -9.166 9.541 272 1HD1 LEU 40 1HD1 LEU 40 -0.070 -7.883 8.564 273 2HD1 LEU 40 2HD1 LEU 40 -0.572 -9.316 7.630 274 3HD1 LEU 40 3HD1 LEU 40 -0.608 -9.348 9.407 275 1HD2 LEU 40 3HD2 LEU 40 2.509 -11.404 8.785 276 2HD2 LEU 40 1HD2 LEU 40 0.895 -11.420 9.512 277 3HD2 LEU 40 2HD2 LEU 40 1.069 -11.537 7.753 278 H ILE 41 H ILE 41 -0.074 -10.007 5.860 279 HA ILE 41 HA ILE 41 -1.039 -11.874 4.751 280 HB ILE 41 HB ILE 41 1.290 -11.563 2.683 281 1HG1 ILE 41 1HG1 ILE 41 0.260 -9.364 2.825 282 2HG1 ILE 41 2HG1 ILE 41 -0.230 -10.129 1.345 283 1HG2 ILE 41 1HG2 ILE 41 -1.566 -12.777 2.443 284 2HG2 ILE 41 2HG2 ILE 41 -0.419 -12.569 1.096 285 3HG2 ILE 41 3HG2 ILE 41 -0.037 -13.682 2.414 286 1HD1 ILE 41 1HD1 ILE 41 -2.019 -9.795 3.850 287 2HD1 ILE 41 2HD1 ILE 41 -2.110 -8.862 2.341 288 3HD1 ILE 41 3HD1 ILE 41 -2.536 -10.588 2.337 289 H MET 42 H MET 42 -0.719 -13.340 6.298 290 HA MET 42 HA MET 42 -0.062 -15.331 7.410 291 1HB MET 42 1HB MET 42 -0.349 -16.128 4.965 292 2HB MET 42 2HB MET 42 1.376 -15.942 4.704 293 1HG MET 42 1HG MET 42 1.823 -17.678 6.491 294 2HG MET 42 2HG MET 42 0.087 -17.833 6.792 295 1HE MET 42 1HE MET 42 -1.330 -19.610 5.608 296 2HE MET 42 3HE MET 42 -1.639 -18.267 4.462 297 3HE MET 42 2HE MET 42 -1.247 -19.899 3.845 298 H GLU 43 H GLU 43 3.012 -15.444 5.692 299 HA GLU 43 HA GLU 43 5.265 -15.080 6.291 300 1HB GLU 43 1HB GLU 43 4.261 -13.414 8.720 301 2HB GLU 43 2HB GLU 43 5.901 -13.502 8.145 302 1HG GLU 43 1HG GLU 43 3.557 -12.250 6.595 303 2HG GLU 43 2HG GLU 43 4.779 -11.389 7.506 304 HE2 GLU 43 HE2 GLU 43 5.499 -12.714 3.781 305 H GLY 44 H GLY 44 6.642 -16.327 7.309 306 1HA GLY 44 1HA GLY 44 7.653 -17.590 9.141 307 2HA GLY 44 2HA GLY 44 6.166 -17.520 10.060 308 H LEU 45 H LEU 45 7.993 -19.304 7.752 309 HA LEU 45 HA LEU 45 5.893 -21.187 6.828 310 1HB LEU 45 1HB LEU 45 7.676 -22.311 5.704 311 2HB LEU 45 2HB LEU 45 7.995 -20.626 5.577 312 HG LEU 45 HG LEU 45 10.045 -21.653 5.704 313 1HD1 LEU 45 3HD1 LEU 45 10.028 -19.622 7.152 314 2HD1 LEU 45 1HD1 LEU 45 9.770 -20.642 8.590 315 3HD1 LEU 45 2HD1 LEU 45 11.267 -20.794 7.643 316 1HD2 LEU 45 3HD2 LEU 45 9.358 -23.905 6.556 317 2HD2 LEU 45 1HD2 LEU 45 10.897 -23.329 7.221 318 3HD2 LEU 45 2HD2 LEU 45 9.437 -23.292 8.225 319 H SER 46 H SER 46 7.814 -21.241 9.779 320 HA SER 46 HA SER 46 6.939 -24.115 10.404 321 1HB SER 46 1HB SER 46 8.278 -23.868 12.478 322 2HB SER 46 2HB SER 46 9.255 -23.594 11.042 323 HG SER 46 HG SER 46 9.633 -22.072 12.666 324 H PHE 47 H PHE 47 4.873 -24.140 10.898 325 HA PHE 47 HA PHE 47 3.488 -21.799 12.293 326 1HB PHE 47 1HB PHE 47 2.352 -24.242 10.771 327 2HB PHE 47 2HB PHE 47 1.379 -23.024 11.545 328 HD1 PHE 47 HD2 PHE 47 1.415 -20.596 10.697 329 HD2 PHE 47 HD1 PHE 47 3.349 -23.789 8.554 330 HE1 PHE 47 HE2 PHE 47 1.450 -19.221 8.656 331 HE2 PHE 47 HE1 PHE 47 3.379 -22.398 6.527 332 HZ PHE 47 HZ PHE 47 2.432 -20.119 6.569 333 H ALA 48 H ALA 48 3.092 -25.349 12.489 334 HA ALA 48 HA ALA 48 2.389 -25.144 15.454 335 1HB ALA 48 1HB ALA 48 2.320 -27.587 13.543 336 2HB ALA 48 2HB ALA 48 1.733 -27.551 15.224 337 3HB ALA 48 3HB ALA 48 0.931 -26.564 13.989 338 HXT ALA 48 HO ALA 48 5.441 -26.004 16.668 No H/Q in entry = 338 Start of MODEL 15 Raw file had 348 H/Q atoms Start of MODEL 15 1 1H GLU 1 2H GLU 1 13.763 5.424 11.837 2 2H GLU 1 3H GLU 1 13.087 5.725 13.314 3 3H GLU 1 1H GLU 1 12.507 4.496 12.375 4 HA GLU 1 HA GLU 1 11.720 6.057 10.678 5 1HB GLU 1 1HB GLU 1 10.761 6.549 13.587 6 2HB GLU 1 2HB GLU 1 9.974 7.275 12.194 7 1HG GLU 1 1HG GLU 1 9.408 5.064 11.228 8 2HG GLU 1 2HG GLU 1 10.287 4.230 12.504 9 HE1 GLU 1 HE2 GLU 1 6.733 6.045 13.338 10 H ASP 2 H ASP 2 12.872 7.585 9.742 11 HA ASP 2 HA ASP 2 13.859 10.085 11.218 12 1HB ASP 2 1HB ASP 2 14.276 9.134 8.297 13 2HB ASP 2 2HB ASP 2 14.787 10.695 8.903 14 HD2 ASP 2 HD2 ASP 2 15.328 7.422 8.883 15 H ASN 3 H ASN 3 11.986 9.359 8.264 16 HA ASN 3 HA ASN 3 9.684 10.989 9.132 17 1HB ASN 3 1HB ASN 3 10.952 12.702 8.429 18 2HB ASN 3 2HB ASN 3 11.357 12.129 6.797 19 1HD2 ASN 3 1HD2 ASN 3 8.335 13.670 5.503 20 2HD2 ASN 3 2HD2 ASN 3 9.932 12.822 5.190 21 H CYS 4 H CYS 4 9.507 9.098 9.033 22 HA CYS 4 HA CYS 4 7.574 8.042 6.922 23 1HB CYS 4 1HB CYS 4 8.337 5.927 6.748 24 2HB CYS 4 2HB CYS 4 9.418 6.840 5.879 25 H ILE 5 H ILE 5 6.449 6.035 7.565 26 HA ILE 5 HA ILE 5 6.043 5.973 10.667 27 HB ILE 5 HB ILE 5 3.663 5.338 8.823 28 1HG1 ILE 5 1HG1 ILE 5 4.077 7.917 10.338 29 2HG1 ILE 5 2HG1 ILE 5 4.566 7.807 8.665 30 1HG2 ILE 5 3HG2 ILE 5 3.872 5.833 11.868 31 2HG2 ILE 5 1HG2 ILE 5 2.375 5.586 10.961 32 3HG2 ILE 5 2HG2 ILE 5 3.531 4.291 11.046 33 1HD1 ILE 5 3HD1 ILE 5 1.768 7.105 9.507 34 2HD1 ILE 5 1HD1 ILE 5 2.234 8.718 8.942 35 3HD1 ILE 5 2HD1 ILE 5 2.364 7.302 7.857 36 H ALA 6 H ALA 6 7.376 4.211 10.932 37 HA ALA 6 HA ALA 6 7.308 1.892 8.985 38 1HB ALA 6 2HB ALA 6 9.505 2.744 10.020 39 2HB ALA 6 3HB ALA 6 8.947 2.223 11.635 40 3HB ALA 6 1HB ALA 6 9.261 1.022 10.359 41 H GLU 7 H GLU 7 5.251 2.544 11.034 42 HA GLU 7 HA GLU 7 4.906 0.117 12.734 43 1HB GLU 7 1HB GLU 7 3.240 2.676 12.483 44 2HB GLU 7 2HB GLU 7 2.994 1.472 13.729 45 1HG GLU 7 1HG GLU 7 5.250 1.910 14.710 46 2HG GLU 7 2HG GLU 7 5.600 3.095 13.457 47 HE1 GLU 7 HE2 GLU 7 3.132 3.951 16.537 48 H ASP 8 H ASP 8 3.214 -1.019 13.151 49 HA ASP 8 HA ASP 8 1.208 -1.464 10.896 50 1HB ASP 8 1HB ASP 8 1.844 -3.377 13.147 51 2HB ASP 8 2HB ASP 8 0.537 -3.593 12.024 52 HD2 ASP 8 HD2 ASP 8 0.942 -5.132 10.921 53 H TYR 9 H TYR 9 -0.446 -0.853 11.391 54 HA TYR 9 HA TYR 9 -2.207 0.745 12.176 55 1HB TYR 9 1HB TYR 9 -1.870 -0.976 14.754 56 2HB TYR 9 2HB TYR 9 -3.247 0.015 14.361 57 HD1 TYR 9 HD1 TYR 9 -4.656 -0.568 12.219 58 HD2 TYR 9 HD2 TYR 9 -1.688 -3.259 13.775 59 HE1 TYR 9 HE1 TYR 9 -5.570 -2.418 10.828 60 HE2 TYR 9 HE2 TYR 9 -2.605 -5.063 12.325 61 HH TYR 9 HH TYR 9 -4.230 -5.696 11.054 62 H GLY 10 H GLY 10 0.378 1.738 12.248 63 1HA GLY 10 1HA GLY 10 1.165 3.585 14.409 64 2HA GLY 10 2HA GLY 10 1.406 3.809 12.745 65 H LYS 11 H LYS 11 1.112 5.975 13.638 66 HA LYS 11 HA LYS 11 -1.793 6.905 13.049 67 1HB LYS 11 1HB LYS 11 0.345 8.862 13.964 68 2HB LYS 11 2HB LYS 11 -1.357 9.112 13.793 69 1HG LYS 11 1HG LYS 11 -1.841 7.520 15.722 70 2HG LYS 11 2HG LYS 11 -0.113 7.330 15.967 71 1HD LYS 11 1HD LYS 11 -0.836 8.925 17.596 72 2HD LYS 11 2HD LYS 11 0.127 9.794 16.423 73 1HE LYS 11 1HE LYS 11 -1.759 11.194 17.018 74 2HE LYS 11 2HE LYS 11 -2.003 10.706 15.347 75 1HZ LYS 11 1HZ LYS 11 -3.301 9.453 17.710 76 2HZ LYS 11 2HZ LYS 11 -3.538 8.983 16.162 77 H CYS 12 H CYS 12 -1.994 7.799 11.238 78 HA CYS 12 HA CYS 12 0.170 9.074 9.515 79 1HB CYS 12 1HB CYS 12 -0.490 7.932 7.380 80 2HB CYS 12 2HB CYS 12 0.064 6.737 8.490 81 H THR 13 H THR 13 -0.854 10.034 7.518 82 HA THR 13 HA THR 13 -3.785 10.879 7.965 83 HB THR 13 HB THR 13 -3.580 13.105 8.336 84 HG1 THR 13 HG1 THR 13 -1.949 14.442 7.480 85 1HG2 THR 13 2HG2 THR 13 -1.941 12.371 10.187 86 2HG2 THR 13 3HG2 THR 13 -0.579 12.617 9.055 87 3HG2 THR 13 1HG2 THR 13 -1.557 13.999 9.582 88 H TRP 14 H TRP 14 -4.768 11.718 6.269 89 HA TRP 14 HA TRP 14 -3.762 11.119 3.461 90 1HB TRP 14 1HB TRP 14 -6.399 12.414 4.403 91 2HB TRP 14 2HB TRP 14 -5.978 12.138 2.729 92 HD1 TRP 14 HD1 TRP 14 -4.821 8.875 3.554 93 HE1 TRP 14 HE1 TRP 14 -6.680 7.028 3.498 94 HE3 TRP 14 HE3 TRP 14 -8.822 12.031 4.130 95 HZ2 TRP 14 HZ2 TRP 14 -9.531 7.094 3.712 96 HZ3 TRP 14 HZ3 TRP 14 -11.090 11.061 4.234 97 HH2 TRP 14 HH2 TRP 14 -11.441 8.633 4.024 98 H GLY 15 H GLY 15 -2.214 12.491 2.924 99 1HA GLY 15 1HA GLY 15 -1.251 14.658 2.184 100 2HA GLY 15 2HA GLY 15 -2.501 15.538 3.060 101 H GLY 16 H GLY 16 0.091 13.214 3.588 102 1HA GLY 16 1HA GLY 16 1.333 14.498 6.079 103 2HA GLY 16 2HA GLY 16 0.281 13.145 6.351 104 H THR 17 H THR 17 2.118 12.320 7.177 105 HA THR 17 HA THR 17 4.109 10.985 5.299 106 HB THR 17 HB THR 17 3.790 9.920 8.174 107 HG1 THR 17 HG1 THR 17 5.183 12.282 7.360 108 1HG2 THR 17 2HG2 THR 17 5.459 8.846 6.639 109 2HG2 THR 17 3HG2 THR 17 6.293 10.388 6.408 110 3HG2 THR 17 1HG2 THR 17 6.225 9.624 8.015 111 H LYS 18 H LYS 18 4.064 8.979 4.759 112 HA LYS 18 HA LYS 18 1.616 7.104 5.068 113 1HB LYS 18 1HB LYS 18 3.602 6.604 2.871 114 2HB LYS 18 2HB LYS 18 1.970 6.106 3.053 115 1HG LYS 18 1HG LYS 18 1.092 8.417 2.519 116 2HG LYS 18 2HG LYS 18 2.742 8.968 2.274 117 1HD LYS 18 1HD LYS 18 1.877 8.548 0.106 118 2HD LYS 18 2HD LYS 18 3.052 7.276 0.415 119 1HE LYS 18 1HE LYS 18 1.142 5.661 0.950 120 2HE LYS 18 2HE LYS 18 -0.027 6.960 0.677 121 1HZ LYS 18 1HZ LYS 18 1.883 5.925 -1.346 122 2HZ LYS 18 2HZ LYS 18 0.805 7.126 -1.605 123 H CYS 19 H CYS 19 2.524 4.885 4.644 124 HA CYS 19 HA CYS 19 4.198 4.543 7.169 125 1HB CYS 19 1HB CYS 19 2.425 2.490 5.726 126 2HB CYS 19 2HB CYS 19 3.252 2.279 7.290 127 H CYS 20 H CYS 20 6.068 3.814 7.214 128 HA CYS 20 HA CYS 20 7.903 4.593 5.556 129 1HB CYS 20 1HB CYS 20 8.187 3.721 7.967 130 2HB CYS 20 2HB CYS 20 8.629 2.142 7.327 131 H ARG 21 H ARG 21 7.172 1.122 5.656 132 HA ARG 21 HA ARG 21 9.394 0.416 3.683 133 1HB ARG 21 1HB ARG 21 7.468 -1.412 5.289 134 2HB ARG 21 2HB ARG 21 8.821 -2.002 4.359 135 1HG ARG 21 1HG ARG 21 10.470 -1.152 5.857 136 2HG ARG 21 2HG ARG 21 9.368 -0.079 6.691 137 1HD ARG 21 1HD ARG 21 9.140 -3.160 6.774 138 2HD ARG 21 2HD ARG 21 9.973 -2.179 7.980 139 1HH1 ARG 21 2HH2 ARG 21 7.836 -4.391 7.783 140 2HH1 ARG 21 1HH2 ARG 21 6.220 -4.558 8.635 141 1HH2 ARG 21 1HH1 ARG 21 5.874 -1.162 9.106 142 2HH2 ARG 21 2HH1 ARG 21 5.182 -2.846 9.336 143 H GLY 22 H GLY 22 7.178 1.665 2.928 144 1HA GLY 22 1HA GLY 22 5.798 1.926 0.806 145 2HA GLY 22 2HA GLY 22 6.335 0.339 0.307 146 H ARG 23 H ARG 23 4.675 1.671 3.016 147 HA ARG 23 HA ARG 23 2.693 -0.651 3.121 148 1HB ARG 23 1HB ARG 23 3.826 1.134 5.278 149 2HB ARG 23 2HB ARG 23 2.470 0.035 5.565 150 1HG ARG 23 1HG ARG 23 5.420 -0.404 5.097 151 2HG ARG 23 2HG ARG 23 4.470 -0.809 6.501 152 1HD ARG 23 1HD ARG 23 4.369 -2.293 3.775 153 2HD ARG 23 2HD ARG 23 5.262 -2.818 5.204 154 1HH1 ARG 23 2HH2 ARG 23 4.527 -4.834 4.458 155 2HH1 ARG 23 1HH2 ARG 23 3.289 -6.122 4.874 156 1HH2 ARG 23 1HH1 ARG 23 1.083 -3.861 6.252 157 2HH2 ARG 23 2HH1 ARG 23 1.465 -5.604 5.824 158 HA PRO 24 HA PRO 24 -0.514 2.645 2.320 159 1HB PRO 24 1HB PRO 24 -2.723 1.023 2.252 160 2HB PRO 24 2HB PRO 24 -1.468 0.909 1.015 161 1HG PRO 24 1HG PRO 24 -1.794 -0.865 3.496 162 2HG PRO 24 2HG PRO 24 -1.607 -1.387 1.802 163 1HD PRO 24 1HD PRO 24 0.533 -1.211 3.567 164 2HD PRO 24 2HD PRO 24 0.739 -0.917 1.813 165 H CYS 25 H CYS 25 -2.830 2.868 3.394 166 HA CYS 25 HA CYS 25 -2.566 2.712 6.446 167 1HB CYS 25 1HB CYS 25 -2.500 5.197 4.788 168 2HB CYS 25 2HB CYS 25 -3.779 5.228 6.049 169 H ARG 26 H ARG 26 -4.364 2.192 7.466 170 HA ARG 26 HA ARG 26 -7.054 2.104 5.997 171 1HB ARG 26 1HB ARG 26 -7.793 0.226 7.140 172 2HB ARG 26 2HB ARG 26 -6.184 -0.213 6.690 173 1HG ARG 26 1HG ARG 26 -6.215 -1.069 8.827 174 2HG ARG 26 2HG ARG 26 -5.524 0.494 9.197 175 1HD ARG 26 1HD ARG 26 -7.987 1.277 9.748 176 2HD ARG 26 2HD ARG 26 -8.489 -0.388 9.493 177 1HH1 ARG 26 2HH2 ARG 26 -9.553 1.017 11.287 178 2HH1 ARG 26 1HH2 ARG 26 -9.691 0.906 13.113 179 1HH2 ARG 26 1HH1 ARG 26 -6.623 -0.619 13.474 180 2HH2 ARG 26 2HH1 ARG 26 -8.141 0.039 14.267 181 H CYS 27 H CYS 27 -8.230 3.773 6.789 182 HA CYS 27 HA CYS 27 -6.997 5.406 8.820 183 1HB CYS 27 1HB CYS 27 -9.762 5.808 7.525 184 2HB CYS 27 2HB CYS 27 -8.903 7.026 8.413 185 H SER 28 H SER 28 -8.301 6.487 10.533 186 HA SER 28 HA SER 28 -9.534 4.804 12.652 187 1HB SER 28 1HB SER 28 -9.313 7.864 12.102 188 2HB SER 28 2HB SER 28 -10.008 7.242 13.577 189 HG SER 28 HG SER 28 -7.831 7.632 13.805 190 H MET 29 H MET 29 -11.581 5.877 13.607 191 HA MET 29 HA MET 29 -13.783 4.504 12.181 192 1HB MET 29 1HB MET 29 -13.664 6.279 14.733 193 2HB MET 29 2HB MET 29 -15.159 5.601 14.152 194 1HG MET 29 1HG MET 29 -14.229 3.247 14.375 195 2HG MET 29 2HG MET 29 -12.708 3.927 14.975 196 1HE MET 29 3HE MET 29 -16.242 2.703 15.899 197 2HE MET 29 2HE MET 29 -16.727 3.713 17.293 198 3HE MET 29 1HE MET 29 -16.700 4.417 15.650 199 H ILE 30 H ILE 30 -12.954 7.871 12.493 200 HA ILE 30 HA ILE 30 -15.572 8.910 11.306 201 HB ILE 30 HB ILE 30 -14.292 11.209 11.236 202 1HG1 ILE 30 1HG1 ILE 30 -12.232 9.830 13.087 203 2HG1 ILE 30 2HG1 ILE 30 -11.917 10.156 11.399 204 1HG2 ILE 30 2HG2 ILE 30 -15.946 10.492 13.047 205 2HG2 ILE 30 3HG2 ILE 30 -14.614 9.782 13.992 206 3HG2 ILE 30 1HG2 ILE 30 -14.682 11.536 13.704 207 1HD1 ILE 30 3HD1 ILE 30 -12.248 12.631 11.758 208 2HD1 ILE 30 1HD1 ILE 30 -12.486 12.327 13.500 209 3HD1 ILE 30 2HD1 ILE 30 -10.929 11.943 12.733 210 H GLY 31 H GLY 31 -12.183 8.758 10.192 211 1HA GLY 31 1HA GLY 31 -12.227 7.779 7.594 212 2HA GLY 31 2HA GLY 31 -13.079 9.290 7.309 213 H THR 32 H THR 32 -11.734 10.980 8.947 214 HA THR 32 HA THR 32 -8.983 11.311 7.608 215 HB THR 32 HB THR 32 -8.985 13.616 8.655 216 HG1 THR 32 HG1 THR 32 -11.696 12.947 9.232 217 1HG2 THR 32 1HG2 THR 32 -9.803 13.339 6.271 218 2HG2 THR 32 2HG2 THR 32 -11.470 13.103 6.858 219 3HG2 THR 32 3HG2 THR 32 -10.651 14.663 7.100 220 H ASN 33 H ASN 33 -7.221 11.863 8.993 221 HA ASN 33 HA ASN 33 -5.662 11.520 10.761 222 1HB ASN 33 1HB ASN 33 -8.180 11.150 12.583 223 2HB ASN 33 2HB ASN 33 -6.571 10.954 13.148 224 1HD2 ASN 33 1HD2 ASN 33 -7.996 14.751 12.786 225 2HD2 ASN 33 2HD2 ASN 33 -8.981 13.269 12.338 226 H CYS 34 H CYS 34 -5.705 9.773 9.060 227 HA CYS 34 HA CYS 34 -6.783 7.151 9.580 228 1HB CYS 34 1HB CYS 34 -4.426 7.936 7.784 229 2HB CYS 34 2HB CYS 34 -5.261 6.406 7.674 230 H GLU 35 H GLU 35 -5.339 5.164 9.445 231 HA GLU 35 HA GLU 35 -2.893 5.316 11.290 232 1HB GLU 35 1HB GLU 35 -4.530 2.745 11.309 233 2HB GLU 35 2HB GLU 35 -3.354 3.203 12.404 234 1HG GLU 35 1HG GLU 35 -4.655 4.915 13.543 235 2HG GLU 35 2HG GLU 35 -5.992 4.754 12.413 236 HE2 GLU 35 HE2 GLU 35 -7.528 2.436 14.352 237 H CYS 36 H CYS 36 -1.721 3.213 11.066 238 HA CYS 36 HA CYS 36 -0.918 2.987 8.088 239 1HB CYS 36 1HB CYS 36 0.641 2.127 10.655 240 2HB CYS 36 2HB CYS 36 1.230 1.646 9.166 241 H THR 37 H THR 37 -0.333 0.921 7.181 242 HA THR 37 HA THR 37 -0.609 -1.419 6.578 243 HB THR 37 HB THR 37 0.129 -1.174 9.232 244 HG1 THR 37 HG1 THR 37 1.004 -2.443 7.694 245 1HG2 THR 37 3HG2 THR 37 -2.253 -1.859 10.088 246 2HG2 THR 37 1HG2 THR 37 -2.101 -3.374 9.202 247 3HG2 THR 37 2HG2 THR 37 -0.998 -3.014 10.537 248 HA PRO 38 HA PRO 38 -4.864 -2.310 5.588 249 1HB PRO 38 1HB PRO 38 -4.956 -5.085 5.462 250 2HB PRO 38 2HB PRO 38 -3.910 -4.114 4.420 251 1HG PRO 38 1HG PRO 38 -3.105 -5.437 7.061 252 2HG PRO 38 2HG PRO 38 -2.332 -5.694 5.499 253 1HD PRO 38 1HD PRO 38 -1.370 -3.848 7.229 254 2HD PRO 38 2HD PRO 38 -1.307 -3.383 5.576 255 H ARG 39 H ARG 39 -6.917 -3.390 6.197 256 HA ARG 39 HA ARG 39 -7.246 -3.651 9.236 257 1HB ARG 39 1HB ARG 39 -8.865 -2.173 7.999 258 2HB ARG 39 2HB ARG 39 -9.354 -3.513 6.985 259 1HG ARG 39 1HG ARG 39 -11.042 -3.135 8.635 260 2HG ARG 39 2HG ARG 39 -10.351 -4.702 8.959 261 1HD ARG 39 1HD ARG 39 -9.660 -2.124 10.538 262 2HD ARG 39 2HD ARG 39 -10.930 -3.262 10.983 263 1HH1 ARG 39 2HH2 ARG 39 -10.118 -2.544 12.952 264 2HH1 ARG 39 1HH2 ARG 39 -9.130 -3.176 14.363 265 1HH2 ARG 39 1HH1 ARG 39 -7.303 -5.338 12.401 266 2HH2 ARG 39 2HH1 ARG 39 -7.642 -4.653 14.069 267 H LEU 40 H LEU 40 -5.999 -5.516 9.250 268 HA LEU 40 HA LEU 40 -7.326 -8.136 8.971 269 1HB LEU 40 1HB LEU 40 -6.755 -7.765 6.528 270 2HB LEU 40 2HB LEU 40 -5.088 -7.443 6.944 271 HG LEU 40 HG LEU 40 -4.850 -9.843 7.764 272 1HD1 LEU 40 2HD1 LEU 40 -7.680 -10.247 6.581 273 2HD1 LEU 40 3HD1 LEU 40 -6.577 -11.544 7.108 274 3HD1 LEU 40 1HD1 LEU 40 -7.228 -10.405 8.297 275 1HD2 LEU 40 2HD2 LEU 40 -4.124 -9.182 5.476 276 2HD2 LEU 40 3HD2 LEU 40 -4.739 -10.845 5.491 277 3HD2 LEU 40 1HD2 LEU 40 -5.748 -9.532 4.831 278 H ILE 41 H ILE 41 -6.534 -8.957 10.814 279 HA ILE 41 HA ILE 41 -3.615 -8.454 11.685 280 HB ILE 41 HB ILE 41 -4.364 -9.514 13.925 281 1HG1 ILE 41 1HG1 ILE 41 -6.495 -10.655 13.113 282 2HG1 ILE 41 2HG1 ILE 41 -6.556 -9.774 14.608 283 1HG2 ILE 41 3HG2 ILE 41 -5.737 -6.877 12.974 284 2HG2 ILE 41 1HG2 ILE 41 -5.437 -7.332 14.668 285 3HG2 ILE 41 2HG2 ILE 41 -4.074 -7.034 13.577 286 1HD1 ILE 41 1HD1 ILE 41 -7.866 -7.906 13.501 287 2HD1 ILE 41 2HD1 ILE 41 -7.885 -8.847 11.986 288 3HD1 ILE 41 3HD1 ILE 41 -8.662 -9.489 13.440 289 H MET 42 H MET 42 -3.215 -9.745 9.784 290 HA MET 42 HA MET 42 -2.189 -12.379 10.570 291 1HB MET 42 1HB MET 42 -4.582 -13.070 9.945 292 2HB MET 42 2HB MET 42 -4.336 -12.457 8.321 293 1HG MET 42 1HG MET 42 -2.478 -14.172 7.989 294 2HG MET 42 2HG MET 42 -2.737 -14.751 9.651 295 1HE MET 42 1HE MET 42 -3.183 -17.234 8.727 296 2HE MET 42 3HE MET 42 -4.378 -17.609 7.450 297 3HE MET 42 2HE MET 42 -2.920 -16.654 7.052 298 H GLU 43 H GLU 43 -0.315 -11.312 10.028 299 HA GLU 43 HA GLU 43 0.114 -10.282 7.158 300 1HB GLU 43 1HB GLU 43 0.745 -8.830 9.816 301 2HB GLU 43 2HB GLU 43 1.285 -8.289 8.236 302 1HG GLU 43 1HG GLU 43 -1.087 -7.981 7.461 303 2HG GLU 43 2HG GLU 43 -1.684 -8.538 9.019 304 HE1 GLU 43 HE2 GLU 43 0.063 -4.892 8.660 305 H GLY 44 H GLY 44 2.095 -10.425 6.374 306 1HA GLY 44 1HA GLY 44 4.030 -12.397 7.522 307 2HA GLY 44 2HA GLY 44 4.171 -11.600 5.971 308 H LEU 45 H LEU 45 4.906 -9.318 5.977 309 HA LEU 45 HA LEU 45 7.142 -8.819 7.964 310 1HB LEU 45 1HB LEU 45 6.212 -7.266 5.455 311 2HB LEU 45 2HB LEU 45 7.429 -6.662 6.540 312 HG LEU 45 HG LEU 45 8.471 -7.557 4.613 313 1HD1 LEU 45 2HD1 LEU 45 9.732 -7.769 6.767 314 2HD1 LEU 45 3HD1 LEU 45 9.153 -9.444 6.950 315 3HD1 LEU 45 1HD1 LEU 45 10.206 -9.006 5.585 316 1HD2 LEU 45 3HD2 LEU 45 6.794 -9.282 3.898 317 2HD2 LEU 45 1HD2 LEU 45 8.465 -9.880 3.851 318 3HD2 LEU 45 2HD2 LEU 45 7.385 -10.380 5.171 319 H SER 46 H SER 46 6.386 -8.177 9.859 320 HA SER 46 HA SER 46 4.419 -5.859 10.129 321 1HB SER 46 1HB SER 46 2.922 -7.263 11.593 322 2HB SER 46 2HB SER 46 2.976 -7.839 9.934 323 HG SER 46 HG SER 46 3.137 -9.506 11.446 324 H PHE 47 H PHE 47 5.311 -4.560 11.486 325 HA PHE 47 HA PHE 47 5.767 -5.418 14.289 326 1HB PHE 47 1HB PHE 47 7.979 -4.442 14.665 327 2HB PHE 47 2HB PHE 47 8.089 -5.742 13.535 328 HD1 PHE 47 HD1 PHE 47 8.435 -2.054 13.945 329 HD2 PHE 47 HD2 PHE 47 8.868 -5.337 11.194 330 HE1 PHE 47 HE1 PHE 47 9.781 -0.637 12.452 331 HE2 PHE 47 HE2 PHE 47 10.235 -3.913 9.729 332 HZ PHE 47 HZ PHE 47 10.687 -1.560 10.347 333 H ALA 48 H ALA 48 5.160 -3.843 15.631 334 HA ALA 48 HA ALA 48 4.251 -1.125 14.554 335 1HB ALA 48 3HB ALA 48 3.772 -2.466 17.303 336 2HB ALA 48 1HB ALA 48 3.094 -0.914 16.752 337 3HB ALA 48 2HB ALA 48 2.621 -2.418 15.942 338 HXT ALA 48 HO ALA 48 7.298 0.195 15.458 No H/Q in entry = 338 Start of MODEL 16 Raw file had 348 H/Q atoms Start of MODEL 16 1 1H GLU 1 1H GLU 1 17.628 10.465 4.777 2 2H GLU 1 2H GLU 1 16.647 10.071 3.507 3 3H GLU 1 3H GLU 1 17.423 11.529 3.530 4 HA GLU 1 HA GLU 1 16.154 12.268 5.466 5 1HB GLU 1 1HB GLU 1 14.497 11.236 3.057 6 2HB GLU 1 2HB GLU 1 13.798 12.225 4.317 7 1HG GLU 1 1HG GLU 1 16.140 13.139 2.529 8 2HG GLU 1 2HG GLU 1 14.448 13.488 2.232 9 HE1 GLU 1 HE2 GLU 1 14.088 15.882 4.722 10 H ASP 2 H ASP 2 15.747 11.342 7.321 11 HA ASP 2 HA ASP 2 14.193 8.688 7.536 12 1HB ASP 2 1HB ASP 2 14.999 8.530 9.834 13 2HB ASP 2 2HB ASP 2 16.317 8.585 8.701 14 HD2 ASP 2 HD2 ASP 2 14.945 9.847 11.366 15 H ASN 3 H ASN 3 12.080 9.077 7.644 16 HA ASN 3 HA ASN 3 10.728 10.278 9.727 17 1HB ASN 3 1HB ASN 3 9.519 12.135 8.799 18 2HB ASN 3 2HB ASN 3 11.160 12.567 9.192 19 1HD2 ASN 3 1HD2 ASN 3 9.941 13.714 5.576 20 2HD2 ASN 3 2HD2 ASN 3 8.861 13.209 6.970 21 H CYS 4 H CYS 4 10.015 8.478 9.256 22 HA CYS 4 HA CYS 4 7.747 8.021 7.171 23 1HB CYS 4 1HB CYS 4 8.368 5.862 6.967 24 2HB CYS 4 2HB CYS 4 9.568 6.750 6.199 25 H ILE 5 H ILE 5 6.482 5.988 7.636 26 HA ILE 5 HA ILE 5 5.827 5.870 10.696 27 HB ILE 5 HB ILE 5 3.633 5.292 8.595 28 1HG1 ILE 5 1HG1 ILE 5 4.165 7.804 10.209 29 2HG1 ILE 5 2HG1 ILE 5 4.404 7.667 8.479 30 1HG2 ILE 5 2HG2 ILE 5 3.344 4.109 10.813 31 2HG2 ILE 5 3HG2 ILE 5 3.455 5.659 11.674 32 3HG2 ILE 5 1HG2 ILE 5 2.120 5.314 10.567 33 1HD1 ILE 5 2HD1 ILE 5 2.008 7.250 8.142 34 2HD1 ILE 5 3HD1 ILE 5 1.777 7.404 9.920 35 3HD1 ILE 5 1HD1 ILE 5 2.277 8.804 8.991 36 H ALA 6 H ALA 6 7.265 4.211 10.974 37 HA ALA 6 HA ALA 6 7.291 1.805 9.126 38 1HB ALA 6 2HB ALA 6 9.457 2.732 10.124 39 2HB ALA 6 3HB ALA 6 8.883 2.354 11.770 40 3HB ALA 6 1HB ALA 6 9.226 1.044 10.613 41 H GLU 7 H GLU 7 5.187 2.547 11.134 42 HA GLU 7 HA GLU 7 4.840 0.208 12.986 43 1HB GLU 7 1HB GLU 7 3.424 2.884 12.635 44 2HB GLU 7 2HB GLU 7 2.890 1.704 13.804 45 1HG GLU 7 1HG GLU 7 4.125 3.169 15.099 46 2HG GLU 7 2HG GLU 7 5.175 1.776 14.932 47 HE1 GLU 7 HE2 GLU 7 6.063 5.352 13.175 48 H ASP 8 H ASP 8 3.096 -0.817 13.506 49 HA ASP 8 HA ASP 8 1.077 -1.491 11.293 50 1HB ASP 8 1HB ASP 8 1.038 -3.110 13.824 51 2HB ASP 8 2HB ASP 8 0.630 -3.564 12.182 52 HD1 ASP 8 HD2 ASP 8 2.062 -4.108 10.755 53 H TYR 9 H TYR 9 -0.674 -0.636 11.666 54 HA TYR 9 HA TYR 9 -2.259 1.128 12.317 55 1HB TYR 9 1HB TYR 9 -1.967 -0.412 15.012 56 2HB TYR 9 2HB TYR 9 -3.166 0.814 14.722 57 HD1 TYR 9 HD2 TYR 9 -4.854 0.537 12.734 58 HD2 TYR 9 HD1 TYR 9 -2.449 -2.704 14.232 59 HE1 TYR 9 HE2 TYR 9 -6.393 -1.081 11.723 60 HE2 TYR 9 HE1 TYR 9 -4.013 -4.312 13.235 61 HH TYR 9 HH TYR 9 -6.860 -3.225 11.387 62 H GLY 10 H GLY 10 0.504 1.921 12.326 63 1HA GLY 10 1HA GLY 10 0.964 3.984 14.464 64 2HA GLY 10 2HA GLY 10 1.770 4.022 13.016 65 H LYS 11 H LYS 11 0.571 5.928 14.322 66 HA LYS 11 HA LYS 11 -1.935 6.803 12.906 67 1HB LYS 11 1HB LYS 11 -1.462 7.624 15.149 68 2HB LYS 11 2HB LYS 11 -0.167 8.687 14.524 69 1HG LYS 11 1HG LYS 11 -1.935 9.920 13.184 70 2HG LYS 11 2HG LYS 11 -3.173 8.841 13.827 71 1HD LYS 11 1HD LYS 11 -2.654 9.634 16.167 72 2HD LYS 11 2HD LYS 11 -1.402 10.704 15.558 73 1HE LYS 11 1HE LYS 11 -4.405 10.912 14.819 74 2HE LYS 11 2HE LYS 11 -3.621 11.831 16.099 75 1HZ LYS 11 1HZ LYS 11 -3.793 13.097 14.075 76 2HZ LYS 11 2HZ LYS 11 -2.944 11.992 13.219 77 H CYS 12 H CYS 12 -2.021 7.751 11.432 78 HA CYS 12 HA CYS 12 0.125 9.048 9.597 79 1HB CYS 12 1HB CYS 12 -0.311 7.467 7.725 80 2HB CYS 12 2HB CYS 12 0.075 6.520 9.149 81 H THR 13 H THR 13 -0.846 9.479 7.411 82 HA THR 13 HA THR 13 -3.738 10.518 7.488 83 HB THR 13 HB THR 13 -1.408 12.217 6.560 84 HG1 THR 13 HG1 THR 13 -2.810 12.384 9.049 85 1HG2 THR 13 3HG2 THR 13 -4.196 13.199 7.305 86 2HG2 THR 13 1HG2 THR 13 -2.775 14.237 6.976 87 3HG2 THR 13 2HG2 THR 13 -3.397 13.228 5.690 88 H TRP 14 H TRP 14 -4.211 11.353 5.586 89 HA TRP 14 HA TRP 14 -3.315 9.878 2.991 90 1HB TRP 14 1HB TRP 14 -6.106 11.069 3.573 91 2HB TRP 14 2HB TRP 14 -5.569 10.573 1.984 92 HD1 TRP 14 HD1 TRP 14 -4.186 7.698 2.592 93 HE1 TRP 14 HE1 TRP 14 -5.653 5.591 3.165 94 HE3 TRP 14 HE3 TRP 14 -8.303 10.273 4.202 95 HZ2 TRP 14 HZ2 TRP 14 -8.310 5.266 4.162 96 HZ3 TRP 14 HZ3 TRP 14 -10.288 8.998 4.933 97 HH2 TRP 14 HH2 TRP 14 -10.291 6.537 4.917 98 H GLY 15 H GLY 15 -1.642 11.308 2.706 99 1HA GLY 15 1HA GLY 15 -1.216 13.461 1.204 100 2HA GLY 15 2HA GLY 15 -2.233 14.315 2.349 101 H GLY 16 H GLY 16 -1.246 12.864 4.668 102 1HA GLY 16 1HA GLY 16 1.189 14.340 5.568 103 2HA GLY 16 2HA GLY 16 0.372 13.150 6.397 104 H THR 17 H THR 17 2.246 12.379 6.967 105 HA THR 17 HA THR 17 4.077 10.808 5.167 106 HB THR 17 HB THR 17 3.810 9.841 8.088 107 HG1 THR 17 HG1 THR 17 5.240 11.546 8.643 108 1HG2 THR 17 2HG2 THR 17 5.491 8.731 6.594 109 2HG2 THR 17 3HG2 THR 17 6.291 10.276 6.281 110 3HG2 THR 17 1HG2 THR 17 6.255 9.586 7.921 111 H LYS 18 H LYS 18 4.017 8.782 4.702 112 HA LYS 18 HA LYS 18 1.634 6.888 5.279 113 1HB LYS 18 1HB LYS 18 3.376 6.505 2.847 114 2HB LYS 18 2HB LYS 18 1.847 5.829 3.212 115 1HG LYS 18 1HG LYS 18 2.259 8.724 2.305 116 2HG LYS 18 2HG LYS 18 1.642 7.403 1.339 117 1HD LYS 18 1HD LYS 18 0.264 8.628 3.801 118 2HD LYS 18 2HD LYS 18 -0.151 8.982 2.143 119 1HE LYS 18 1HE LYS 18 -0.467 6.200 3.467 120 2HE LYS 18 2HE LYS 18 -1.748 7.394 3.306 121 1HZ LYS 18 1HZ LYS 18 -0.330 6.086 1.058 122 2HZ LYS 18 2HZ LYS 18 -1.840 5.740 1.578 123 H CYS 19 H CYS 19 2.581 4.734 4.696 124 HA CYS 19 HA CYS 19 4.374 4.336 7.092 125 1HB CYS 19 1HB CYS 19 2.646 2.427 5.481 126 2HB CYS 19 2HB CYS 19 3.927 1.727 6.533 127 H CYS 20 H CYS 20 6.203 3.409 7.160 128 HA CYS 20 HA CYS 20 8.083 4.551 5.738 129 1HB CYS 20 1HB CYS 20 8.250 3.354 7.996 130 2HB CYS 20 2HB CYS 20 8.765 1.882 7.186 131 H ARG 21 H ARG 21 7.420 1.103 5.253 132 HA ARG 21 HA ARG 21 9.669 0.812 3.203 133 1HB ARG 21 1HB ARG 21 9.152 -0.797 5.323 134 2HB ARG 21 2HB ARG 21 7.864 -1.459 4.330 135 1HG ARG 21 1HG ARG 21 9.664 -2.080 2.587 136 2HG ARG 21 2HG ARG 21 10.892 -1.444 3.665 137 1HD ARG 21 1HD ARG 21 8.959 -3.775 4.329 138 2HD ARG 21 2HD ARG 21 10.612 -3.970 3.740 139 1HH1 ARG 21 2HH2 ARG 21 9.512 -5.509 5.665 140 2HH1 ARG 21 1HH2 ARG 21 9.958 -5.874 7.407 141 1HH2 ARG 21 1HH1 ARG 21 11.412 -2.785 7.903 142 2HH2 ARG 21 2HH1 ARG 21 10.965 -4.426 8.594 143 H GLY 22 H GLY 22 7.351 2.059 2.665 144 1HA GLY 22 1HA GLY 22 6.006 2.589 0.571 145 2HA GLY 22 2HA GLY 22 6.638 1.139 -0.166 146 H ARG 23 H ARG 23 4.796 2.048 2.565 147 HA ARG 23 HA ARG 23 2.865 -0.309 2.282 148 1HB ARG 23 1HB ARG 23 4.076 1.201 4.575 149 2HB ARG 23 2HB ARG 23 2.698 0.111 4.883 150 1HG ARG 23 1HG ARG 23 4.273 -1.744 4.203 151 2HG ARG 23 2HG ARG 23 5.517 -0.491 3.908 152 1HD ARG 23 1HD ARG 23 6.063 -1.506 5.974 153 2HD ARG 23 2HD ARG 23 5.527 0.135 6.310 154 1HH1 ARG 23 2HH2 ARG 23 6.223 -1.219 8.301 155 2HH1 ARG 23 1HH2 ARG 23 5.410 -1.882 9.806 156 1HH2 ARG 23 1HH1 ARG 23 2.366 -2.281 8.244 157 2HH2 ARG 23 2HH1 ARG 23 3.369 -2.443 9.772 158 HA PRO 24 HA PRO 24 -0.340 3.044 2.134 159 1HB PRO 24 1HB PRO 24 -2.609 1.472 1.858 160 2HB PRO 24 2HB PRO 24 -1.396 1.620 0.579 161 1HG PRO 24 1HG PRO 24 -1.671 -0.628 2.637 162 2HG PRO 24 2HG PRO 24 -1.479 -0.781 0.875 163 1HD PRO 24 1HD PRO 24 0.659 -0.974 2.647 164 2HD PRO 24 2HD PRO 24 0.865 -0.325 0.991 165 H CYS 25 H CYS 25 -2.379 3.577 3.183 166 HA CYS 25 HA CYS 25 -2.598 2.703 6.112 167 1HB CYS 25 1HB CYS 25 -1.891 5.405 5.136 168 2HB CYS 25 2HB CYS 25 -3.399 5.426 6.109 169 H ARG 26 H ARG 26 -4.620 2.783 6.919 170 HA ARG 26 HA ARG 26 -7.001 3.526 5.239 171 1HB ARG 26 1HB ARG 26 -6.661 0.686 6.430 172 2HB ARG 26 2HB ARG 26 -8.230 1.448 6.362 173 1HG ARG 26 1HG ARG 26 -8.323 0.284 4.416 174 2HG ARG 26 2HG ARG 26 -7.868 1.872 3.830 175 1HD ARG 26 1HD ARG 26 -5.398 1.007 3.760 176 2HD ARG 26 2HD ARG 26 -6.030 -0.583 4.220 177 1HH1 ARG 26 2HH2 ARG 26 -4.338 -0.986 2.756 178 2HH1 ARG 26 1HH2 ARG 26 -4.115 -1.617 1.047 179 1HH2 ARG 26 1HH1 ARG 26 -7.114 -0.337 -0.056 180 2HH2 ARG 26 2HH1 ARG 26 -5.582 -1.273 -0.435 181 H CYS 27 H CYS 27 -8.394 4.627 6.567 182 HA CYS 27 HA CYS 27 -7.139 5.497 8.924 183 1HB CYS 27 1HB CYS 27 -9.862 6.162 7.718 184 2HB CYS 27 2HB CYS 27 -9.602 6.803 9.295 185 H SER 28 H SER 28 -8.326 5.995 10.906 186 HA SER 28 HA SER 28 -9.048 3.666 12.631 187 1HB SER 28 1HB SER 28 -7.690 5.959 13.111 188 2HB SER 28 2HB SER 28 -9.289 6.682 13.280 189 HG SER 28 HG SER 28 -8.275 4.417 14.657 190 H MET 29 H MET 29 -10.747 4.770 14.211 191 HA MET 29 HA MET 29 -13.334 3.559 13.382 192 1HB MET 29 1HB MET 29 -14.075 4.202 15.618 193 2HB MET 29 2HB MET 29 -12.423 3.604 15.688 194 1HG MET 29 1HG MET 29 -11.635 6.041 15.937 195 2HG MET 29 2HG MET 29 -13.342 6.475 16.149 196 1HE MET 29 1HE MET 29 -14.554 6.381 18.414 197 2HE MET 29 3HE MET 29 -14.899 4.682 17.962 198 3HE MET 29 2HE MET 29 -14.306 5.069 19.604 199 H ILE 30 H ILE 30 -12.346 6.763 13.714 200 HA ILE 30 HA ILE 30 -15.009 8.125 13.313 201 HB ILE 30 HB ILE 30 -12.187 9.425 12.994 202 1HG1 ILE 30 1HG1 ILE 30 -14.025 9.442 15.497 203 2HG1 ILE 30 2HG1 ILE 30 -12.618 8.412 15.317 204 1HG2 ILE 30 1HG2 ILE 30 -14.073 10.803 11.961 205 2HG2 ILE 30 2HG2 ILE 30 -14.982 10.725 13.488 206 3HG2 ILE 30 3HG2 ILE 30 -13.437 11.606 13.388 207 1HD1 ILE 30 1HD1 ILE 30 -11.089 10.395 15.120 208 2HD1 ILE 30 2HD1 ILE 30 -12.476 11.468 15.450 209 3HD1 ILE 30 3HD1 ILE 30 -11.953 10.291 16.672 210 H GLY 31 H GLY 31 -12.151 7.807 11.257 211 1HA GLY 31 1HA GLY 31 -12.747 7.236 8.668 212 2HA GLY 31 2HA GLY 31 -13.788 8.646 8.749 213 H THR 32 H THR 32 -11.947 10.196 10.369 214 HA THR 32 HA THR 32 -9.656 10.789 8.398 215 HB THR 32 HB THR 32 -9.596 13.130 9.304 216 HG1 THR 32 HG1 THR 32 -12.136 12.404 10.383 217 1HG2 THR 32 2HG2 THR 32 -10.814 12.684 7.121 218 2HG2 THR 32 3HG2 THR 32 -12.338 12.432 8.012 219 3HG2 THR 32 1HG2 THR 32 -11.554 14.029 8.017 220 H ASN 33 H ASN 33 -7.719 11.424 9.412 221 HA ASN 33 HA ASN 33 -5.895 11.362 10.940 222 1HB ASN 33 1HB ASN 33 -7.964 10.694 13.186 223 2HB ASN 33 2HB ASN 33 -6.264 10.744 13.406 224 1HD2 ASN 33 1HD2 ASN 33 -8.258 14.271 13.510 225 2HD2 ASN 33 2HD2 ASN 33 -9.080 12.642 13.319 226 H CYS 34 H CYS 34 -5.771 9.672 9.354 227 HA CYS 34 HA CYS 34 -6.734 7.063 9.770 228 1HB CYS 34 1HB CYS 34 -4.412 7.998 8.041 229 2HB CYS 34 2HB CYS 34 -4.846 6.302 7.995 230 H GLU 35 H GLU 35 -5.361 5.025 9.676 231 HA GLU 35 HA GLU 35 -2.803 5.167 11.373 232 1HB GLU 35 1HB GLU 35 -4.350 2.614 11.823 233 2HB GLU 35 2HB GLU 35 -3.210 3.426 12.810 234 1HG GLU 35 1HG GLU 35 -4.833 5.129 13.593 235 2HG GLU 35 2HG GLU 35 -6.089 4.421 12.576 236 HE1 GLU 35 HE2 GLU 35 -4.888 2.587 15.985 237 H CYS 36 H CYS 36 -1.712 2.975 11.246 238 HA CYS 36 HA CYS 36 -1.037 2.668 8.303 239 1HB CYS 36 1HB CYS 36 0.907 2.771 10.257 240 2HB CYS 36 2HB CYS 36 0.436 1.133 10.585 241 H THR 37 H THR 37 -1.004 0.695 7.151 242 HA THR 37 HA THR 37 -2.829 -1.532 8.122 243 HB THR 37 HB THR 37 -2.404 -2.602 5.913 244 HG1 THR 37 HG1 THR 37 -0.994 -0.181 5.391 245 1HG2 THR 37 2HG2 THR 37 -4.341 -0.995 6.174 246 2HG2 THR 37 3HG2 THR 37 -3.296 0.367 5.697 247 3HG2 THR 37 1HG2 THR 37 -3.661 -0.924 4.531 248 HA PRO 38 HA PRO 38 0.954 -3.788 9.753 249 1HB PRO 38 1HB PRO 38 -1.066 -6.111 9.679 250 2HB PRO 38 2HB PRO 38 0.033 -5.646 10.983 251 1HG PRO 38 1HG PRO 38 -2.644 -5.056 11.079 252 2HG PRO 38 2HG PRO 38 -1.459 -3.908 11.725 253 1HD PRO 38 1HD PRO 38 -2.959 -3.750 9.099 254 2HD PRO 38 2HD PRO 38 -2.450 -2.447 10.190 255 H ARG 39 H ARG 39 -1.068 -5.700 7.559 256 HA ARG 39 HA ARG 39 -0.686 -7.061 5.670 257 1HB ARG 39 1HB ARG 39 0.485 -5.938 3.826 258 2HB ARG 39 2HB ARG 39 -0.569 -4.827 4.643 259 1HG ARG 39 1HG ARG 39 1.258 -3.550 5.568 260 2HG ARG 39 2HG ARG 39 2.469 -4.754 5.175 261 1HD ARG 39 1HD ARG 39 0.791 -3.329 3.002 262 2HD ARG 39 2HD ARG 39 2.266 -2.630 3.666 263 1HH1 ARG 39 2HH2 ARG 39 1.968 -2.273 1.294 264 2HH1 ARG 39 1HH2 ARG 39 2.884 -2.734 -0.227 265 1HH2 ARG 39 1HH1 ARG 39 3.962 -5.739 1.063 266 2HH2 ARG 39 2HH1 ARG 39 3.938 -4.565 -0.347 267 H LEU 40 H LEU 40 0.300 -8.736 5.035 268 HA LEU 40 HA LEU 40 1.851 -10.416 4.472 269 1HB LEU 40 1HB LEU 40 3.020 -8.234 3.526 270 2HB LEU 40 2HB LEU 40 4.142 -8.344 4.858 271 HG LEU 40 HG LEU 40 3.651 -10.558 2.759 272 1HD1 LEU 40 3HD1 LEU 40 4.554 -8.487 1.691 273 2HD1 LEU 40 1HD1 LEU 40 5.908 -8.450 2.847 274 3HD1 LEU 40 2HD1 LEU 40 5.765 -9.781 1.671 275 1HD2 LEU 40 3HD2 LEU 40 5.938 -10.305 4.830 276 2HD2 LEU 40 1HD2 LEU 40 4.686 -11.571 4.778 277 3HD2 LEU 40 2HD2 LEU 40 5.895 -11.485 3.495 278 H ILE 41 H ILE 41 1.770 -11.846 6.016 279 HA ILE 41 HA ILE 41 3.651 -11.663 8.440 280 HB ILE 41 HB ILE 41 1.185 -11.978 9.040 281 1HG1 ILE 41 1HG1 ILE 41 1.485 -14.064 10.482 282 2HG1 ILE 41 2HG1 ILE 41 2.985 -14.438 9.657 283 1HG2 ILE 41 1HG2 ILE 41 0.464 -13.379 7.009 284 2HG2 ILE 41 2HG2 ILE 41 1.394 -14.758 7.642 285 3HG2 ILE 41 3HG2 ILE 41 0.008 -14.120 8.549 286 1HD1 ILE 41 1HD1 ILE 41 2.449 -11.883 11.333 287 2HD1 ILE 41 2HD1 ILE 41 3.336 -13.325 11.882 288 3HD1 ILE 41 3HD1 ILE 41 4.015 -12.314 10.591 289 H MET 42 H MET 42 5.301 -13.031 8.505 290 HA MET 42 HA MET 42 5.891 -14.840 6.138 291 1HB MET 42 1HB MET 42 7.634 -13.257 7.146 292 2HB MET 42 2HB MET 42 7.634 -14.213 8.621 293 1HG MET 42 1HG MET 42 8.403 -16.240 7.239 294 2HG MET 42 2HG MET 42 8.429 -15.202 5.798 295 1HE MET 42 3HE MET 42 10.969 -16.813 6.716 296 2HE MET 42 2HE MET 42 11.053 -15.652 5.355 297 3HE MET 42 1HE MET 42 12.270 -15.587 6.664 298 H GLU 43 H GLU 43 4.860 -16.695 6.237 299 HA GLU 43 HA GLU 43 5.023 -18.448 8.763 300 1HB GLU 43 1HB GLU 43 2.691 -17.864 8.151 301 2HB GLU 43 2HB GLU 43 2.887 -18.520 6.532 302 1HG GLU 43 1HG GLU 43 1.657 -20.126 7.825 303 2HG GLU 43 2HG GLU 43 3.237 -20.836 7.574 304 HE2 GLU 43 HE2 GLU 43 4.110 -20.876 10.931 305 H GLY 44 H GLY 44 6.054 -20.185 8.540 306 1HA GLY 44 1HA GLY 44 7.271 -22.086 7.506 307 2HA GLY 44 2HA GLY 44 6.957 -21.441 5.911 308 H LEU 45 H LEU 45 8.906 -21.059 8.818 309 HA LEU 45 HA LEU 45 10.911 -19.199 7.455 310 1HB LEU 45 1HB LEU 45 10.550 -20.128 10.385 311 2HB LEU 45 2HB LEU 45 11.987 -19.319 9.811 312 HG LEU 45 HG LEU 45 10.616 -17.327 9.070 313 1HD1 LEU 45 1HD1 LEU 45 8.309 -18.691 10.617 314 2HD1 LEU 45 2HD1 LEU 45 8.343 -16.975 10.140 315 3HD1 LEU 45 3HD1 LEU 45 8.309 -18.225 8.897 316 1HD2 LEU 45 1HD2 LEU 45 11.907 -17.349 11.207 317 2HD2 LEU 45 2HD2 LEU 45 10.424 -16.394 11.376 318 3HD2 LEU 45 3HD2 LEU 45 10.509 -18.031 12.074 319 H SER 46 H SER 46 11.322 -22.038 9.572 320 HA SER 46 HA SER 46 13.376 -23.269 7.631 321 1HB SER 46 1HB SER 46 12.685 -24.025 10.554 322 2HB SER 46 2HB SER 46 13.796 -24.918 9.511 323 HG SER 46 HG SER 46 15.006 -22.993 9.273 324 H PHE 47 H PHE 47 10.787 -24.584 9.706 325 HA PHE 47 HA PHE 47 9.141 -25.360 7.321 326 1HB PHE 47 1HB PHE 47 10.714 -27.365 7.623 327 2HB PHE 47 2HB PHE 47 10.104 -27.608 9.236 328 HD1 PHE 47 HD1 PHE 47 9.162 -27.633 5.591 329 HD2 PHE 47 HD2 PHE 47 7.942 -28.775 9.558 330 HE1 PHE 47 HE1 PHE 47 7.363 -29.025 4.650 331 HE2 PHE 47 HE2 PHE 47 6.149 -30.158 8.598 332 HZ PHE 47 HZ PHE 47 5.854 -30.286 6.147 333 H ALA 48 H ALA 48 7.431 -24.264 8.004 334 HA ALA 48 HA ALA 48 6.013 -25.042 10.580 335 1HB ALA 48 3HB ALA 48 6.740 -22.086 9.943 336 2HB ALA 48 1HB ALA 48 5.698 -22.647 11.273 337 3HB ALA 48 2HB ALA 48 7.420 -23.067 11.264 338 HXT ALA 48 HO ALA 48 3.250 -24.920 8.626 No H/Q in entry = 338 Start of MODEL 17 Raw file had 348 H/Q atoms Start of MODEL 17 1 1H GLU 1 2H GLU 1 8.871 13.080 3.318 2 2H GLU 1 3H GLU 1 7.540 12.333 2.685 3 3H GLU 1 1H GLU 1 7.371 13.730 3.551 4 HA GLU 1 HA GLU 1 6.659 11.865 4.902 5 1HB GLU 1 1HB GLU 1 8.293 10.106 5.513 6 2HB GLU 1 2HB GLU 1 8.025 10.118 3.790 7 1HG GLU 1 1HG GLU 1 10.270 11.200 3.408 8 2HG GLU 1 2HG GLU 1 10.527 11.338 5.143 9 HE1 GLU 1 HE2 GLU 1 10.868 7.758 3.273 10 H ASP 2 H ASP 2 6.827 12.059 7.076 11 HA ASP 2 HA ASP 2 8.967 13.934 8.288 12 1HB ASP 2 1HB ASP 2 6.196 13.155 9.421 13 2HB ASP 2 2HB ASP 2 7.409 14.094 10.260 14 HD2 ASP 2 HD2 ASP 2 5.119 14.036 7.855 15 H ASN 3 H ASN 3 10.363 12.117 8.019 16 HA ASN 3 HA ASN 3 11.728 10.366 8.756 17 1HB ASN 3 1HB ASN 3 10.073 10.606 11.358 18 2HB ASN 3 2HB ASN 3 11.559 9.697 11.286 19 1HD2 ASN 3 1HD2 ASN 3 13.721 12.560 11.623 20 2HD2 ASN 3 2HD2 ASN 3 13.594 10.815 11.070 21 H CYS 4 H CYS 4 9.036 9.919 7.908 22 HA CYS 4 HA CYS 4 7.619 8.095 7.021 23 1HB CYS 4 1HB CYS 4 8.373 6.002 6.936 24 2HB CYS 4 2HB CYS 4 9.526 6.922 6.131 25 H ILE 5 H ILE 5 6.579 6.002 7.697 26 HA ILE 5 HA ILE 5 5.980 5.998 10.776 27 HB ILE 5 HB ILE 5 3.814 5.264 8.683 28 1HG1 ILE 5 1HG1 ILE 5 4.070 7.740 10.401 29 2HG1 ILE 5 2HG1 ILE 5 4.419 7.682 8.685 30 1HG2 ILE 5 2HG2 ILE 5 3.605 3.998 10.885 31 2HG2 ILE 5 3HG2 ILE 5 3.512 5.557 11.749 32 3HG2 ILE 5 1HG2 ILE 5 2.282 5.073 10.576 33 1HD1 ILE 5 2HD1 ILE 5 2.108 7.067 8.165 34 2HD1 ILE 5 3HD1 ILE 5 1.721 7.089 9.913 35 3HD1 ILE 5 1HD1 ILE 5 2.181 8.588 9.102 36 H ALA 6 H ALA 6 7.320 4.303 11.287 37 HA ALA 6 HA ALA 6 7.751 2.036 9.313 38 1HB ALA 6 2HB ALA 6 9.678 2.983 10.713 39 2HB ALA 6 3HB ALA 6 8.874 2.446 12.215 40 3HB ALA 6 1HB ALA 6 9.475 1.252 11.038 41 H GLU 7 H GLU 7 5.321 2.506 11.005 42 HA GLU 7 HA GLU 7 4.775 -0.194 12.327 43 1HB GLU 7 1HB GLU 7 3.467 2.572 12.629 44 2HB GLU 7 2HB GLU 7 2.997 1.177 13.568 45 1HG GLU 7 1HG GLU 7 5.264 1.061 14.643 46 2HG GLU 7 2HG GLU 7 5.782 2.474 13.729 47 HE2 GLU 7 HE2 GLU 7 3.813 2.932 17.108 48 H ASP 8 H ASP 8 2.944 -1.036 12.619 49 HA ASP 8 HA ASP 8 0.856 -0.945 10.375 50 1HB ASP 8 1HB ASP 8 -0.062 -3.114 11.486 51 2HB ASP 8 2HB ASP 8 1.226 -3.125 10.287 52 HD2 ASP 8 HD2 ASP 8 3.103 -3.822 10.744 53 H TYR 9 H TYR 9 -0.811 -0.175 11.100 54 HA TYR 9 HA TYR 9 -2.368 1.267 12.326 55 1HB TYR 9 1HB TYR 9 -1.615 -0.451 14.809 56 2HB TYR 9 2HB TYR 9 -3.051 0.498 14.581 57 HD1 TYR 9 HD2 TYR 9 -4.713 -0.173 12.646 58 HD2 TYR 9 HD1 TYR 9 -1.530 -2.767 13.936 59 HE1 TYR 9 HE2 TYR 9 -5.733 -2.057 11.434 60 HE2 TYR 9 HE1 TYR 9 -2.529 -4.610 12.694 61 HH TYR 9 HH TYR 9 -4.204 -5.278 11.411 62 H GLY 10 H GLY 10 0.429 2.104 12.092 63 1HA GLY 10 1HA GLY 10 0.971 3.970 14.430 64 2HA GLY 10 2HA GLY 10 1.854 4.009 12.999 65 H LYS 11 H LYS 11 0.725 5.995 14.199 66 HA LYS 11 HA LYS 11 -1.843 6.877 12.858 67 1HB LYS 11 1HB LYS 11 -0.041 8.883 14.250 68 2HB LYS 11 2HB LYS 11 -1.720 9.048 13.919 69 1HG LYS 11 1HG LYS 11 -0.520 7.151 16.005 70 2HG LYS 11 2HG LYS 11 -1.369 8.643 16.329 71 1HD LYS 11 1HD LYS 11 -2.679 6.134 15.059 72 2HD LYS 11 2HD LYS 11 -2.657 6.512 16.761 73 1HE LYS 11 1HE LYS 11 -4.807 7.182 16.086 74 2HE LYS 11 2HE LYS 11 -3.933 8.697 16.294 75 1HZ LYS 11 1HZ LYS 11 -5.257 8.655 14.287 76 2HZ LYS 11 2HZ LYS 11 -4.500 7.322 13.719 77 H CYS 12 H CYS 12 -2.017 7.809 11.231 78 HA CYS 12 HA CYS 12 0.136 9.115 9.462 79 1HB CYS 12 1HB CYS 12 -0.469 7.684 7.496 80 2HB CYS 12 2HB CYS 12 0.005 6.652 8.821 81 H THR 13 H THR 13 -0.905 9.773 7.358 82 HA THR 13 HA THR 13 -3.868 10.442 7.467 83 HB THR 13 HB THR 13 -3.906 12.703 7.504 84 HG1 THR 13 HG1 THR 13 -2.771 12.906 5.549 85 1HG2 THR 13 2HG2 THR 13 -2.362 12.452 9.564 86 2HG2 THR 13 3HG2 THR 13 -0.941 12.659 8.499 87 3HG2 THR 13 1HG2 THR 13 -2.081 13.996 8.726 88 H TRP 14 H TRP 14 -4.702 10.906 5.541 89 HA TRP 14 HA TRP 14 -3.223 10.014 3.001 90 1HB TRP 14 1HB TRP 14 -6.176 10.834 3.394 91 2HB TRP 14 2HB TRP 14 -5.461 10.438 1.847 92 HD1 TRP 14 HD1 TRP 14 -3.812 7.753 2.431 93 HE1 TRP 14 HE1 TRP 14 -5.004 5.464 2.949 94 HE3 TRP 14 HE3 TRP 14 -8.250 9.751 4.006 95 HZ2 TRP 14 HZ2 TRP 14 -7.606 4.787 3.910 96 HZ3 TRP 14 HZ3 TRP 14 -10.062 8.220 4.695 97 HH2 TRP 14 HH2 TRP 14 -9.745 5.778 4.653 98 H GLY 15 H GLY 15 -1.863 11.520 2.518 99 1HA GLY 15 1HA GLY 15 -1.178 13.705 1.487 100 2HA GLY 15 2HA GLY 15 -2.584 14.494 2.202 101 H GLY 16 H GLY 16 0.188 12.537 3.161 102 1HA GLY 16 1HA GLY 16 1.207 14.204 5.512 103 2HA GLY 16 2HA GLY 16 0.170 12.883 5.930 104 H THR 17 H THR 17 1.960 12.184 6.945 105 HA THR 17 HA THR 17 4.068 10.657 5.348 106 HB THR 17 HB THR 17 3.655 9.833 8.279 107 HG1 THR 17 HG1 THR 17 3.637 12.156 8.221 108 1HG2 THR 17 3HG2 THR 17 6.196 10.255 6.556 109 2HG2 THR 17 1HG2 THR 17 6.139 9.663 8.224 110 3HG2 THR 17 2HG2 THR 17 5.430 8.713 6.923 111 H LYS 18 H LYS 18 3.956 8.617 4.953 112 HA LYS 18 HA LYS 18 1.636 6.736 5.731 113 1HB LYS 18 1HB LYS 18 2.990 6.384 3.046 114 2HB LYS 18 2HB LYS 18 1.615 5.622 3.707 115 1HG LYS 18 1HG LYS 18 0.545 6.905 2.170 116 2HG LYS 18 2HG LYS 18 0.265 7.785 3.661 117 1HD LYS 18 1HD LYS 18 2.171 9.398 2.971 118 2HD LYS 18 2HD LYS 18 2.323 8.497 1.464 119 1HE LYS 18 1HE LYS 18 -0.087 9.074 0.887 120 2HE LYS 18 2HE LYS 18 -0.257 9.930 2.427 121 1HZ LYS 18 1HZ LYS 18 0.241 11.414 0.602 122 2HZ LYS 18 2HZ LYS 18 1.638 10.637 0.256 123 H CYS 19 H CYS 19 2.568 4.586 5.050 124 HA CYS 19 HA CYS 19 4.645 4.377 7.211 125 1HB CYS 19 1HB CYS 19 2.829 2.274 6.027 126 2HB CYS 19 2HB CYS 19 4.296 1.713 6.854 127 H CYS 20 H CYS 20 6.386 3.511 7.189 128 HA CYS 20 HA CYS 20 8.197 4.638 5.722 129 1HB CYS 20 1HB CYS 20 8.389 3.529 8.016 130 2HB CYS 20 2HB CYS 20 8.970 2.054 7.245 131 H ARG 21 H ARG 21 7.565 1.179 5.365 132 HA ARG 21 HA ARG 21 9.649 0.833 3.143 133 1HB ARG 21 1HB ARG 21 9.426 -0.729 5.318 134 2HB ARG 21 2HB ARG 21 7.981 -1.386 4.563 135 1HG ARG 21 1HG ARG 21 9.460 -2.151 2.597 136 2HG ARG 21 2HG ARG 21 10.855 -1.452 3.418 137 1HD ARG 21 1HD ARG 21 10.476 -3.029 5.390 138 2HD ARG 21 2HD ARG 21 9.063 -3.697 4.574 139 1HH1 ARG 21 2HH2 ARG 21 12.592 -3.021 5.048 140 2HH1 ARG 21 1HH2 ARG 21 13.994 -4.014 4.403 141 1HH2 ARG 21 1HH1 ARG 21 11.987 -5.881 2.310 142 2HH2 ARG 21 2HH1 ARG 21 13.671 -5.532 2.951 143 H GLY 22 H GLY 22 7.292 2.090 2.803 144 1HA GLY 22 1HA GLY 22 5.762 2.580 0.863 145 2HA GLY 22 2HA GLY 22 6.385 1.164 0.058 146 H ARG 23 H ARG 23 4.727 1.875 2.958 147 HA ARG 23 HA ARG 23 2.812 -0.492 2.637 148 1HB ARG 23 1HB ARG 23 4.144 0.898 4.965 149 2HB ARG 23 2HB ARG 23 2.749 -0.116 5.290 150 1HG ARG 23 1HG ARG 23 5.253 -1.120 3.808 151 2HG ARG 23 2HG ARG 23 5.259 -0.929 5.541 152 1HD ARG 23 1HD ARG 23 3.119 -2.661 4.133 153 2HD ARG 23 2HD ARG 23 4.685 -3.309 4.608 154 1HH1 ARG 23 2HH2 ARG 23 5.835 -3.352 6.477 155 2HH1 ARG 23 1HH2 ARG 23 5.693 -3.690 8.275 156 1HH2 ARG 23 1HH1 ARG 23 2.341 -2.904 8.378 157 2HH2 ARG 23 2HH1 ARG 23 3.844 -3.450 9.279 158 HA PRO 24 HA PRO 24 -0.383 2.763 2.371 159 1HB PRO 24 1HB PRO 24 -2.631 1.181 2.014 160 2HB PRO 24 2HB PRO 24 -1.329 1.252 0.818 161 1HG PRO 24 1HG PRO 24 -1.729 -0.865 3.002 162 2HG PRO 24 2HG PRO 24 -1.475 -1.134 1.261 163 1HD PRO 24 1HD PRO 24 0.612 -1.238 3.079 164 2HD PRO 24 2HD PRO 24 0.862 -0.616 1.419 165 H CYS 25 H CYS 25 -2.504 3.349 3.262 166 HA CYS 25 HA CYS 25 -2.742 2.732 6.260 167 1HB CYS 25 1HB CYS 25 -2.237 5.352 4.933 168 2HB CYS 25 2HB CYS 25 -3.687 5.384 5.977 169 H ARG 26 H ARG 26 -4.684 2.783 7.094 170 HA ARG 26 HA ARG 26 -7.204 3.079 5.477 171 1HB ARG 26 1HB ARG 26 -6.643 0.595 5.448 172 2HB ARG 26 2HB ARG 26 -6.660 0.567 7.206 173 1HG ARG 26 1HG ARG 26 -9.105 1.237 7.181 174 2HG ARG 26 2HG ARG 26 -9.065 1.320 5.415 175 1HD ARG 26 1HD ARG 26 -8.452 -1.142 5.311 176 2HD ARG 26 2HD ARG 26 -8.496 -1.229 7.081 177 1HH1 ARG 26 2HH2 ARG 26 -9.252 -3.214 5.873 178 2HH1 ARG 26 1HH2 ARG 26 -10.825 -4.151 5.738 179 1HH2 ARG 26 1HH1 ARG 26 -12.788 -1.343 6.095 180 2HH2 ARG 26 2HH1 ARG 26 -12.691 -3.160 5.857 181 H CYS 27 H CYS 27 -8.543 4.370 6.757 182 HA CYS 27 HA CYS 27 -7.242 5.447 9.004 183 1HB CYS 27 1HB CYS 27 -10.047 5.941 7.906 184 2HB CYS 27 2HB CYS 27 -9.722 6.681 9.421 185 H SER 28 H SER 28 -8.353 6.014 11.018 186 HA SER 28 HA SER 28 -8.929 3.760 12.904 187 1HB SER 28 1HB SER 28 -7.607 6.094 13.203 188 2HB SER 28 2HB SER 28 -9.212 6.799 13.398 189 HG SER 28 HG SER 28 -8.257 6.147 15.327 190 H MET 29 H MET 29 -10.606 4.922 14.494 191 HA MET 29 HA MET 29 -13.115 3.509 13.729 192 1HB MET 29 1HB MET 29 -11.946 3.878 16.123 193 2HB MET 29 2HB MET 29 -12.790 5.388 16.182 194 1HG MET 29 1HG MET 29 -15.020 4.122 15.933 195 2HG MET 29 2HG MET 29 -14.107 2.605 15.920 196 1HE MET 29 3HE MET 29 -15.806 5.308 18.092 197 2HE MET 29 2HE MET 29 -14.831 5.367 19.590 198 3HE MET 29 1HE MET 29 -14.181 6.062 18.076 199 H ILE 30 H ILE 30 -12.317 6.872 14.095 200 HA ILE 30 HA ILE 30 -15.173 7.886 13.749 201 HB ILE 30 HB ILE 30 -13.442 8.971 15.330 202 1HG1 ILE 30 1HG1 ILE 30 -15.489 10.190 14.467 203 2HG1 ILE 30 2HG1 ILE 30 -14.179 11.176 15.042 204 1HG2 ILE 30 1HG2 ILE 30 -11.379 8.848 13.813 205 2HG2 ILE 30 2HG2 ILE 30 -12.089 10.072 12.739 206 3HG2 ILE 30 3HG2 ILE 30 -11.676 10.486 14.411 207 1HD1 ILE 30 1HD1 ILE 30 -13.575 11.858 12.693 208 2HD1 ILE 30 2HD1 ILE 30 -14.914 10.869 12.061 209 3HD1 ILE 30 3HD1 ILE 30 -15.250 12.245 13.120 210 H GLY 31 H GLY 31 -12.232 7.979 11.741 211 1HA GLY 31 1HA GLY 31 -12.954 7.322 9.188 212 2HA GLY 31 2HA GLY 31 -13.952 8.758 9.291 213 H THR 32 H THR 32 -12.105 10.346 10.754 214 HA THR 32 HA THR 32 -9.938 10.944 8.641 215 HB THR 32 HB THR 32 -9.776 13.239 9.652 216 HG1 THR 32 HG1 THR 32 -12.208 12.471 10.932 217 1HG2 THR 32 3HG2 THR 32 -11.204 12.907 7.580 218 2HG2 THR 32 1HG2 THR 32 -12.634 12.605 8.602 219 3HG2 THR 32 2HG2 THR 32 -11.850 14.201 8.614 220 H ASN 33 H ASN 33 -7.898 11.531 9.482 221 HA ASN 33 HA ASN 33 -5.938 11.405 10.813 222 1HB ASN 33 1HB ASN 33 -7.829 10.850 13.241 223 2HB ASN 33 2HB ASN 33 -6.112 10.807 13.326 224 1HD2 ASN 33 1HD2 ASN 33 -7.909 14.459 13.425 225 2HD2 ASN 33 2HD2 ASN 33 -8.849 12.893 13.247 226 H CYS 34 H CYS 34 -6.012 9.701 9.246 227 HA CYS 34 HA CYS 34 -6.875 7.071 9.784 228 1HB CYS 34 1HB CYS 34 -4.650 7.999 7.914 229 2HB CYS 34 2HB CYS 34 -5.039 6.289 7.950 230 H GLU 35 H GLU 35 -5.513 5.068 9.750 231 HA GLU 35 HA GLU 35 -2.849 5.286 11.276 232 1HB GLU 35 1HB GLU 35 -4.358 2.721 11.801 233 2HB GLU 35 2HB GLU 35 -3.127 3.516 12.696 234 1HG GLU 35 1HG GLU 35 -4.699 5.270 13.559 235 2HG GLU 35 2HG GLU 35 -6.031 4.474 12.720 236 HE1 GLU 35 HE2 GLU 35 -4.360 2.851 16.044 237 H CYS 36 H CYS 36 -1.774 3.081 11.055 238 HA CYS 36 HA CYS 36 -1.418 2.581 8.036 239 1HB CYS 36 1HB CYS 36 0.473 2.231 10.476 240 2HB CYS 36 2HB CYS 36 0.768 1.233 9.155 241 H THR 37 H THR 37 -1.066 0.372 7.313 242 HA THR 37 HA THR 37 -2.399 -1.820 8.962 243 HB THR 37 HB THR 37 -4.249 -0.860 7.782 244 HG1 THR 37 HG1 THR 37 -4.112 -3.089 7.947 245 1HG2 THR 37 3HG2 THR 37 -2.796 -1.457 5.072 246 2HG2 THR 37 1HG2 THR 37 -4.483 -0.922 5.235 247 3HG2 THR 37 2HG2 THR 37 -3.169 0.175 5.689 248 HA PRO 38 HA PRO 38 1.038 -4.050 6.959 249 1HB PRO 38 1HB PRO 38 0.567 -6.593 7.986 250 2HB PRO 38 2HB PRO 38 1.114 -5.238 8.980 251 1HG PRO 38 1HG PRO 38 -1.704 -6.348 8.707 252 2HG PRO 38 2HG PRO 38 -0.863 -5.844 10.189 253 1HD PRO 38 1HD PRO 38 -2.688 -4.220 8.780 254 2HD PRO 38 2HD PRO 38 -1.451 -3.543 9.817 255 H ARG 39 H ARG 39 1.523 -5.686 5.438 256 HA ARG 39 HA ARG 39 -0.472 -5.955 3.212 257 1HB ARG 39 1HB ARG 39 2.306 -7.282 3.518 258 2HB ARG 39 2HB ARG 39 1.320 -7.302 2.072 259 1HG ARG 39 1HG ARG 39 2.657 -4.855 3.348 260 2HG ARG 39 2HG ARG 39 3.162 -5.673 1.891 261 1HD ARG 39 1HD ARG 39 0.548 -4.049 2.218 262 2HD ARG 39 2HD ARG 39 2.033 -3.488 1.454 263 1HH1 ARG 39 2HH2 ARG 39 0.252 -2.517 0.363 264 2HH1 ARG 39 1HH2 ARG 39 -0.532 -2.584 -1.295 265 1HH2 ARG 39 1HH1 ARG 39 0.241 -5.905 -1.775 266 2HH2 ARG 39 2HH1 ARG 39 -0.537 -4.373 -2.420 267 H LEU 40 H LEU 40 -2.062 -7.245 3.537 268 HA LEU 40 HA LEU 40 -3.459 -9.129 3.910 269 1HB LEU 40 1HB LEU 40 -2.710 -11.266 3.971 270 2HB LEU 40 2HB LEU 40 -1.237 -10.575 3.426 271 HG LEU 40 HG LEU 40 -0.545 -10.659 6.049 272 1HD1 LEU 40 1HD1 LEU 40 -2.817 -11.360 6.926 273 2HD1 LEU 40 2HD1 LEU 40 -2.740 -12.837 5.942 274 3HD1 LEU 40 3HD1 LEU 40 -1.579 -12.577 7.266 275 1HD2 LEU 40 1HD2 LEU 40 0.584 -11.943 4.238 276 2HD2 LEU 40 2HD2 LEU 40 0.394 -12.928 5.700 277 3HD2 LEU 40 3HD2 LEU 40 -0.682 -13.193 4.304 278 H ILE 41 H ILE 41 -4.755 -8.594 5.498 279 HA ILE 41 HA ILE 41 -3.656 -6.972 7.748 280 HB ILE 41 HB ILE 41 -6.617 -7.498 6.977 281 1HG1 ILE 41 1HG1 ILE 41 -4.751 -5.125 6.247 282 2HG1 ILE 41 2HG1 ILE 41 -5.213 -6.389 5.133 283 1HG2 ILE 41 2HG2 ILE 41 -6.298 -6.635 9.370 284 2HG2 ILE 41 3HG2 ILE 41 -5.336 -5.274 8.748 285 3HG2 ILE 41 1HG2 ILE 41 -7.066 -5.420 8.354 286 1HD1 ILE 41 3HD1 ILE 41 -7.647 -5.726 5.304 287 2HD1 ILE 41 1HD1 ILE 41 -7.168 -4.344 6.328 288 3HD1 ILE 41 2HD1 ILE 41 -6.585 -4.452 4.657 289 H MET 42 H MET 42 -2.878 -8.131 9.356 290 HA MET 42 HA MET 42 -4.665 -9.840 11.082 291 1HB MET 42 1HB MET 42 -3.664 -11.448 9.344 292 2HB MET 42 2HB MET 42 -2.052 -11.023 9.889 293 1HG MET 42 1HG MET 42 -2.720 -13.145 10.898 294 2HG MET 42 2HG MET 42 -2.637 -11.959 12.203 295 1HE MET 42 3HE MET 42 -4.284 -12.741 13.993 296 2HE MET 42 2HE MET 42 -4.869 -11.102 13.569 297 3HE MET 42 1HE MET 42 -6.036 -12.435 13.804 298 H GLU 43 H GLU 43 -4.354 -8.795 12.915 299 HA GLU 43 HA GLU 43 -1.665 -7.568 13.675 300 1HB GLU 43 1HB GLU 43 -3.771 -6.261 13.763 301 2HB GLU 43 2HB GLU 43 -4.461 -7.289 14.997 302 1HG GLU 43 1HG GLU 43 -1.801 -5.725 15.364 303 2HG GLU 43 2HG GLU 43 -3.355 -4.956 15.572 304 HE1 GLU 43 HE2 GLU 43 -4.233 -6.624 18.521 305 H GLY 44 H GLY 44 -0.502 -8.276 15.215 306 1HA GLY 44 1HA GLY 44 -0.934 -11.090 16.307 307 2HA GLY 44 2HA GLY 44 0.586 -10.228 16.285 308 H LEU 45 H LEU 45 1.240 -9.334 18.156 309 HA LEU 45 HA LEU 45 -0.590 -9.383 20.611 310 1HB LEU 45 1HB LEU 45 2.473 -9.126 20.342 311 2HB LEU 45 2HB LEU 45 1.615 -9.056 21.865 312 HG LEU 45 HG LEU 45 1.632 -11.512 20.010 313 1HD1 LEU 45 2HD1 LEU 45 3.894 -11.045 20.969 314 2HD1 LEU 45 3HD1 LEU 45 3.215 -11.001 22.614 315 3HD1 LEU 45 1HD1 LEU 45 3.201 -12.516 21.677 316 1HD2 LEU 45 2HD2 LEU 45 0.538 -11.224 22.893 317 2HD2 LEU 45 3HD2 LEU 45 -0.426 -11.522 21.425 318 3HD2 LEU 45 1HD2 LEU 45 0.701 -12.758 22.001 319 H SER 46 H SER 46 2.002 -7.192 19.477 320 HA SER 46 HA SER 46 0.746 -4.816 20.830 321 1HB SER 46 1HB SER 46 2.680 -3.540 19.926 322 2HB SER 46 2HB SER 46 3.232 -5.014 20.708 323 HG SER 46 HG SER 46 4.226 -4.615 18.705 324 H PHE 47 H PHE 47 -0.481 -3.294 19.952 325 HA PHE 47 HA PHE 47 -1.707 -3.665 17.237 326 1HB PHE 47 1HB PHE 47 -2.986 -2.984 19.333 327 2HB PHE 47 2HB PHE 47 -2.112 -1.477 19.396 328 HD1 PHE 47 HD1 PHE 47 -4.354 -3.529 17.115 329 HD2 PHE 47 HD2 PHE 47 -3.083 0.423 18.248 330 HE1 PHE 47 HE1 PHE 47 -6.106 -2.548 15.693 331 HE2 PHE 47 HE2 PHE 47 -4.867 1.382 16.858 332 HZ PHE 47 HZ PHE 47 -6.372 -0.094 15.567 333 H ALA 48 H ALA 48 -0.435 -0.588 18.542 334 HA ALA 48 HA ALA 48 0.458 0.329 15.839 335 1HB ALA 48 3HB ALA 48 0.989 1.569 18.633 336 2HB ALA 48 1HB ALA 48 1.274 2.358 17.061 337 3HB ALA 48 2HB ALA 48 -0.378 1.951 17.554 338 HXT ALA 48 HO ALA 48 3.750 -0.662 18.072 No H/Q in entry = 338 Start of MODEL 18 Raw file had 348 H/Q atoms Start of MODEL 18 1 1H GLU 1 3H GLU 1 14.006 4.096 11.305 2 2H GLU 1 1H GLU 1 13.664 4.541 12.860 3 3H GLU 1 2H GLU 1 12.815 3.316 12.145 4 HA GLU 1 HA GLU 1 11.834 4.825 10.526 5 1HB GLU 1 1HB GLU 1 10.760 4.360 12.835 6 2HB GLU 1 2HB GLU 1 11.494 5.833 13.450 7 1HG GLU 1 1HG GLU 1 10.192 7.163 11.677 8 2HG GLU 1 2HG GLU 1 9.487 5.660 11.096 9 HE2 GLU 1 HE2 GLU 1 8.176 7.469 14.450 10 H ASP 2 H ASP 2 12.465 6.437 9.296 11 HA ASP 2 HA ASP 2 13.544 9.036 10.457 12 1HB ASP 2 1HB ASP 2 15.415 9.182 8.856 13 2HB ASP 2 2HB ASP 2 15.633 7.879 9.985 14 HD1 ASP 2 HD2 ASP 2 15.396 5.842 9.310 15 H ASN 3 H ASN 3 11.961 10.252 9.812 16 HA ASN 3 HA ASN 3 10.472 11.562 8.532 17 1HB ASN 3 1HB ASN 3 12.062 10.496 6.116 18 2HB ASN 3 2HB ASN 3 11.000 11.883 6.030 19 1HD2 ASN 3 1HD2 ASN 3 14.806 12.718 6.921 20 2HD2 ASN 3 2HD2 ASN 3 14.209 11.096 6.306 21 H CYS 4 H CYS 4 10.195 8.727 8.763 22 HA CYS 4 HA CYS 4 7.741 8.163 6.915 23 1HB CYS 4 1HB CYS 4 8.381 6.022 6.784 24 2HB CYS 4 2HB CYS 4 9.546 6.897 5.947 25 H ILE 5 H ILE 5 6.650 6.055 7.594 26 HA ILE 5 HA ILE 5 6.125 6.106 10.672 27 HB ILE 5 HB ILE 5 3.908 5.157 8.751 28 1HG1 ILE 5 1HG1 ILE 5 4.102 7.839 10.152 29 2HG1 ILE 5 2HG1 ILE 5 4.479 7.662 8.463 30 1HG2 ILE 5 2HG2 ILE 5 3.911 4.247 11.138 31 2HG2 ILE 5 3HG2 ILE 5 3.730 5.917 11.723 32 3HG2 ILE 5 1HG2 ILE 5 2.495 5.165 10.694 33 1HD1 ILE 5 3HD1 ILE 5 1.772 6.962 9.630 34 2HD1 ILE 5 1HD1 ILE 5 2.169 8.454 8.765 35 3HD1 ILE 5 2HD1 ILE 5 2.219 6.888 7.908 36 H ALA 6 H ALA 6 7.543 4.478 11.188 37 HA ALA 6 HA ALA 6 7.982 2.118 9.419 38 1HB ALA 6 2HB ALA 6 9.790 2.982 11.042 39 2HB ALA 6 3HB ALA 6 8.766 2.572 12.445 40 3HB ALA 6 1HB ALA 6 9.450 1.288 11.419 41 H GLU 7 H GLU 7 5.639 2.768 11.312 42 HA GLU 7 HA GLU 7 3.805 1.779 12.535 43 1HB GLU 7 1HB GLU 7 2.362 1.377 10.694 44 2HB GLU 7 2HB GLU 7 3.569 2.321 9.958 45 1HG GLU 7 1HG GLU 7 2.847 -0.632 9.611 46 2HG GLU 7 2HG GLU 7 2.843 0.593 8.393 47 HE1 GLU 7 HE2 GLU 7 6.332 0.312 7.737 48 H ASP 8 H ASP 8 2.525 0.496 13.063 49 HA ASP 8 HA ASP 8 1.896 -2.109 12.315 50 1HB ASP 8 1HB ASP 8 2.281 -2.425 15.271 51 2HB ASP 8 2HB ASP 8 2.215 -3.634 14.024 52 HD1 ASP 8 HD2 ASP 8 4.255 -1.463 15.588 53 H TYR 9 H TYR 9 0.126 -1.344 12.304 54 HA TYR 9 HA TYR 9 -1.796 0.364 12.349 55 1HB TYR 9 1HB TYR 9 -1.659 -0.617 15.298 56 2HB TYR 9 2HB TYR 9 -2.959 0.334 14.631 57 HD1 TYR 9 HD1 TYR 9 -4.307 -0.572 12.593 58 HD2 TYR 9 HD2 TYR 9 -1.646 -3.065 14.879 59 HE1 TYR 9 HE1 TYR 9 -5.360 -2.579 11.643 60 HE2 TYR 9 HE2 TYR 9 -2.712 -5.062 13.927 61 HH TYR 9 HH TYR 9 -4.256 -5.849 12.541 62 H GLY 10 H GLY 10 0.748 1.415 12.334 63 1HA GLY 10 1HA GLY 10 1.275 3.609 14.185 64 2HA GLY 10 2HA GLY 10 1.864 3.623 12.563 65 H LYS 11 H LYS 11 1.188 5.751 13.730 66 HA LYS 11 HA LYS 11 -1.663 6.604 12.885 67 1HB LYS 11 1HB LYS 11 0.275 8.579 14.116 68 2HB LYS 11 2HB LYS 11 -1.443 8.704 13.978 69 1HG LYS 11 1HG LYS 11 -1.783 6.805 15.602 70 2HG LYS 11 2HG LYS 11 -0.050 6.705 15.868 71 1HD LYS 11 1HD LYS 11 -1.802 9.180 16.442 72 2HD LYS 11 2HD LYS 11 -1.341 7.994 17.641 73 1HE LYS 11 1HE LYS 11 0.659 9.810 16.125 74 2HE LYS 11 2HE LYS 11 0.012 10.125 17.730 75 1HZ LYS 11 1HZ LYS 11 1.042 8.110 18.533 76 2HZ LYS 11 2HZ LYS 11 2.153 9.116 17.881 77 H CYS 12 H CYS 12 -1.934 7.556 11.232 78 HA CYS 12 HA CYS 12 0.148 8.972 9.445 79 1HB CYS 12 1HB CYS 12 -0.554 7.655 7.423 80 2HB CYS 12 2HB CYS 12 -0.035 6.537 8.656 81 H THR 13 H THR 13 -0.912 9.768 7.427 82 HA THR 13 HA THR 13 -3.866 10.467 7.697 83 HB THR 13 HB THR 13 -3.867 12.716 7.874 84 HG1 THR 13 HG1 THR 13 -1.360 12.908 6.561 85 1HG2 THR 13 2HG2 THR 13 -2.252 12.314 9.855 86 2HG2 THR 13 3HG2 THR 13 -0.868 12.570 8.753 87 3HG2 THR 13 1HG2 THR 13 -1.979 13.905 9.107 88 H TRP 14 H TRP 14 -4.758 11.042 5.835 89 HA TRP 14 HA TRP 14 -3.363 10.298 3.192 90 1HB TRP 14 1HB TRP 14 -6.316 11.000 3.757 91 2HB TRP 14 2HB TRP 14 -5.657 10.707 2.161 92 HD1 TRP 14 HD1 TRP 14 -3.770 8.006 3.287 93 HE1 TRP 14 HE1 TRP 14 -4.985 5.687 3.491 94 HE3 TRP 14 HE3 TRP 14 -8.538 9.856 3.406 95 HZ2 TRP 14 HZ2 TRP 14 -7.728 4.921 3.666 96 HZ3 TRP 14 HZ3 TRP 14 -10.421 8.265 3.582 97 HH2 TRP 14 HH2 TRP 14 -10.024 5.839 3.711 98 H GLY 15 H GLY 15 -2.042 11.841 2.805 99 1HA GLY 15 1HA GLY 15 -1.436 14.095 1.847 100 2HA GLY 15 2HA GLY 15 -2.803 14.823 2.694 101 H GLY 16 H GLY 16 0.007 12.797 3.379 102 1HA GLY 16 1HA GLY 16 1.146 14.318 5.776 103 2HA GLY 16 2HA GLY 16 0.139 12.963 6.160 104 H THR 17 H THR 17 2.000 12.237 7.047 105 HA THR 17 HA THR 17 4.056 10.852 5.276 106 HB THR 17 HB THR 17 3.709 9.884 8.181 107 HG1 THR 17 HG1 THR 17 3.736 12.195 8.208 108 1HG2 THR 17 2HG2 THR 17 5.458 8.794 6.702 109 2HG2 THR 17 3HG2 THR 17 6.241 10.346 6.426 110 3HG2 THR 17 1HG2 THR 17 6.185 9.637 8.054 111 H LYS 18 H LYS 18 4.060 8.820 4.818 112 HA LYS 18 HA LYS 18 1.715 6.874 5.342 113 1HB LYS 18 1HB LYS 18 3.438 6.507 2.898 114 2HB LYS 18 2HB LYS 18 1.892 5.860 3.285 115 1HG LYS 18 1HG LYS 18 0.788 8.124 2.984 116 2HG LYS 18 2HG LYS 18 2.311 8.770 2.390 117 1HD LYS 18 1HD LYS 18 0.759 6.413 1.129 118 2HD LYS 18 2HD LYS 18 0.667 8.087 0.598 119 1HE LYS 18 1HE LYS 18 3.141 8.065 0.015 120 2HE LYS 18 2HE LYS 18 3.243 6.372 0.521 121 1HZ LYS 18 1HZ LYS 18 1.482 7.396 -1.635 122 2HZ LYS 18 2HZ LYS 18 1.576 5.833 -1.163 123 H CYS 19 H CYS 19 2.675 4.744 4.771 124 HA CYS 19 HA CYS 19 4.535 4.363 7.137 125 1HB CYS 19 1HB CYS 19 2.686 2.523 5.574 126 2HB CYS 19 2HB CYS 19 3.895 1.819 6.696 127 H CYS 20 H CYS 20 6.329 3.580 7.181 128 HA CYS 20 HA CYS 20 8.202 4.583 5.678 129 1HB CYS 20 1HB CYS 20 8.392 3.594 8.002 130 2HB CYS 20 2HB CYS 20 8.914 2.057 7.309 131 H ARG 21 H ARG 21 7.531 1.102 5.522 132 HA ARG 21 HA ARG 21 9.615 0.628 3.333 133 1HB ARG 21 1HB ARG 21 9.382 -0.752 5.634 134 2HB ARG 21 2HB ARG 21 7.981 -1.516 4.902 135 1HG ARG 21 1HG ARG 21 9.517 -2.379 3.041 136 2HG ARG 21 2HG ARG 21 10.879 -1.573 3.797 137 1HD ARG 21 1HD ARG 21 9.181 -3.806 5.113 138 2HD ARG 21 2HD ARG 21 10.693 -4.078 4.265 139 1HH1 ARG 21 2HH2 ARG 21 12.757 -3.431 4.532 140 2HH1 ARG 21 1HH2 ARG 21 14.057 -3.165 5.800 141 1HH2 ARG 21 1HH1 ARG 21 11.773 -2.581 8.320 142 2HH2 ARG 21 2HH1 ARG 21 13.532 -2.713 7.812 143 H GLY 22 H GLY 22 7.240 1.809 2.877 144 1HA GLY 22 1HA GLY 22 5.920 2.139 0.739 145 2HA GLY 22 2HA GLY 22 6.503 0.596 0.177 146 H ARG 23 H ARG 23 4.672 1.803 2.766 147 HA ARG 23 HA ARG 23 2.543 -0.415 2.528 148 1HB ARG 23 1HB ARG 23 4.038 0.809 4.847 149 2HB ARG 23 2HB ARG 23 2.346 0.421 5.154 150 1HG ARG 23 1HG ARG 23 3.761 -1.195 6.023 151 2HG ARG 23 2HG ARG 23 2.696 -1.910 4.818 152 1HD ARG 23 1HD ARG 23 4.574 -2.115 3.190 153 2HD ARG 23 2HD ARG 23 5.628 -1.120 4.211 154 1HH1 ARG 23 2HH2 ARG 23 6.381 -3.348 2.758 155 2HH1 ARG 23 1HH2 ARG 23 7.233 -4.898 3.246 156 1HH2 ARG 23 1HH1 ARG 23 5.904 -4.873 6.429 157 2HH2 ARG 23 2HH1 ARG 23 6.979 -5.707 5.198 158 HA PRO 24 HA PRO 24 -0.411 3.175 2.225 159 1HB PRO 24 1HB PRO 24 -2.694 1.771 1.602 160 2HB PRO 24 2HB PRO 24 -1.319 1.830 0.491 161 1HG PRO 24 1HG PRO 24 -2.008 -0.399 2.483 162 2HG PRO 24 2HG PRO 24 -1.649 -0.565 0.746 163 1HD PRO 24 1HD PRO 24 0.279 -0.915 2.732 164 2HD PRO 24 2HD PRO 24 0.695 -0.300 1.102 165 H CYS 25 H CYS 25 -2.732 3.559 3.087 166 HA CYS 25 HA CYS 25 -2.901 2.781 6.054 167 1HB CYS 25 1HB CYS 25 -2.406 5.478 4.894 168 2HB CYS 25 2HB CYS 25 -3.896 5.461 5.880 169 H ARG 26 H ARG 26 -4.892 3.044 6.996 170 HA ARG 26 HA ARG 26 -7.389 3.192 5.333 171 1HB ARG 26 1HB ARG 26 -6.731 0.711 5.478 172 2HB ARG 26 2HB ARG 26 -6.909 0.769 7.215 173 1HG ARG 26 1HG ARG 26 -9.162 1.410 5.185 174 2HG ARG 26 2HG ARG 26 -8.826 -0.197 5.812 175 1HD ARG 26 1HD ARG 26 -9.278 0.625 8.185 176 2HD ARG 26 2HD ARG 26 -9.713 2.209 7.520 177 1HH1 ARG 26 2HH2 ARG 26 -11.053 1.702 9.366 178 2HH1 ARG 26 1HH2 ARG 26 -12.834 1.388 9.676 179 1HH2 ARG 26 1HH1 ARG 26 -13.335 -0.104 6.613 180 2HH2 ARG 26 2HH1 ARG 26 -14.037 0.435 8.221 181 H CYS 27 H CYS 27 -8.448 4.755 6.425 182 HA CYS 27 HA CYS 27 -7.295 5.728 8.855 183 1HB CYS 27 1HB CYS 27 -9.973 6.631 7.620 184 2HB CYS 27 2HB CYS 27 -9.070 7.542 8.784 185 H SER 28 H SER 28 -8.608 6.453 10.743 186 HA SER 28 HA SER 28 -10.009 4.380 12.328 187 1HB SER 28 1HB SER 28 -9.604 7.461 12.577 188 2HB SER 28 2HB SER 28 -10.409 6.543 13.825 189 HG SER 28 HG SER 28 -8.605 5.174 13.958 190 H MET 29 H MET 29 -12.024 5.230 13.502 191 HA MET 29 HA MET 29 -14.213 4.298 11.795 192 1HB MET 29 1HB MET 29 -15.532 4.462 13.848 193 2HB MET 29 2HB MET 29 -13.927 3.869 14.217 194 1HG MET 29 1HG MET 29 -14.346 5.187 16.060 195 2HG MET 29 2HG MET 29 -13.419 6.326 15.073 196 1HE MET 29 2HE MET 29 -14.414 8.398 16.443 197 2HE MET 29 1HE MET 29 -16.158 8.638 16.757 198 3HE MET 29 3HE MET 29 -15.302 7.252 17.497 199 H ILE 30 H ILE 30 -13.529 7.351 13.055 200 HA ILE 30 HA ILE 30 -15.981 8.784 11.939 201 HB ILE 30 HB ILE 30 -14.833 9.509 14.138 202 1HG1 ILE 30 1HG1 ILE 30 -14.801 12.017 13.662 203 2HG1 ILE 30 2HG1 ILE 30 -14.915 11.706 11.941 204 1HG2 ILE 30 3HG2 ILE 30 -12.383 9.251 13.372 205 2HG2 ILE 30 1HG2 ILE 30 -12.572 10.703 12.361 206 3HG2 ILE 30 2HG2 ILE 30 -12.726 10.814 14.124 207 1HD1 ILE 30 2HD1 ILE 30 -17.037 10.894 14.055 208 2HD1 ILE 30 3HD1 ILE 30 -17.123 12.314 12.985 209 3HD1 ILE 30 1HD1 ILE 30 -17.212 10.682 12.291 210 H GLY 31 H GLY 31 -12.567 8.677 10.999 211 1HA GLY 31 1HA GLY 31 -12.398 8.512 8.287 212 2HA GLY 31 2HA GLY 31 -13.248 10.046 8.310 213 H THR 32 H THR 32 -11.965 11.158 10.540 214 HA THR 32 HA THR 32 -9.231 11.951 9.387 215 HB THR 32 HB THR 32 -9.216 13.732 11.170 216 HG1 THR 32 HG1 THR 32 -10.704 12.700 12.577 217 1HG2 THR 32 1HG2 THR 32 -10.112 14.313 8.868 218 2HG2 THR 32 2HG2 THR 32 -11.760 13.868 9.385 219 3HG2 THR 32 3HG2 THR 32 -10.929 15.248 10.139 220 H ASN 33 H ASN 33 -7.452 11.949 10.764 221 HA ASN 33 HA ASN 33 -5.840 11.106 12.302 222 1HB ASN 33 1HB ASN 33 -8.309 10.254 14.026 223 2HB ASN 33 2HB ASN 33 -6.683 9.922 14.471 224 1HD2 ASN 33 1HD2 ASN 33 -8.098 13.663 15.207 225 2HD2 ASN 33 2HD2 ASN 33 -9.108 12.351 14.416 226 H CYS 34 H CYS 34 -5.992 9.886 10.159 227 HA CYS 34 HA CYS 34 -6.996 7.207 10.023 228 1HB CYS 34 1HB CYS 34 -4.567 8.250 8.468 229 2HB CYS 34 2HB CYS 34 -5.523 6.860 8.020 230 H GLU 35 H GLU 35 -5.774 5.135 9.824 231 HA GLU 35 HA GLU 35 -3.089 5.103 11.323 232 1HB GLU 35 1HB GLU 35 -4.823 2.621 11.674 233 2HB GLU 35 2HB GLU 35 -3.397 3.084 12.487 234 1HG GLU 35 1HG GLU 35 -4.416 4.834 13.805 235 2HG GLU 35 2HG GLU 35 -5.996 4.565 13.046 236 HE2 GLU 35 HE2 GLU 35 -6.784 1.753 14.875 237 H CYS 36 H CYS 36 -2.156 2.985 10.998 238 HA CYS 36 HA CYS 36 -1.750 2.663 7.982 239 1HB CYS 36 1HB CYS 36 0.103 3.503 9.582 240 2HB CYS 36 2HB CYS 36 0.198 1.851 10.246 241 H THR 37 H THR 37 -1.285 0.713 7.058 242 HA THR 37 HA THR 37 -2.454 -1.822 8.327 243 HB THR 37 HB THR 37 -2.145 -2.880 6.110 244 HG1 THR 37 HG1 THR 37 -1.728 -1.498 4.336 245 1HG2 THR 37 2HG2 THR 37 -4.362 -1.726 6.654 246 2HG2 THR 37 3HG2 THR 37 -3.764 -0.230 5.893 247 3HG2 THR 37 1HG2 THR 37 -4.002 -1.696 4.913 248 HA PRO 38 HA PRO 38 2.031 -2.694 9.496 249 1HB PRO 38 1HB PRO 38 0.819 -5.515 9.692 250 2HB PRO 38 2HB PRO 38 1.907 -4.696 10.826 251 1HG PRO 38 1HG PRO 38 -0.762 -4.872 11.362 252 2HG PRO 38 2HG PRO 38 0.104 -3.370 11.730 253 1HD PRO 38 1HD PRO 38 -1.752 -3.929 9.382 254 2HD PRO 38 2HD PRO 38 -1.541 -2.434 10.327 255 H ARG 39 H ARG 39 0.418 -5.120 7.475 256 HA ARG 39 HA ARG 39 2.165 -4.527 5.150 257 1HB ARG 39 1HB ARG 39 3.603 -6.203 6.463 258 2HB ARG 39 2HB ARG 39 2.337 -7.410 6.304 259 1HG ARG 39 1HG ARG 39 2.567 -7.242 3.759 260 2HG ARG 39 2HG ARG 39 3.826 -6.026 3.971 261 1HD ARG 39 1HD ARG 39 5.222 -7.735 5.263 262 2HD ARG 39 2HD ARG 39 3.963 -8.951 4.980 263 1HH1 ARG 39 2HH2 ARG 39 6.250 -9.777 4.945 264 2HH1 ARG 39 1HH2 ARG 39 7.354 -10.561 3.707 265 1HH2 ARG 39 1HH1 ARG 39 5.984 -8.833 1.060 266 2HH2 ARG 39 2HH1 ARG 39 7.212 -10.060 1.655 267 H LEU 40 H LEU 40 0.348 -7.450 6.055 268 HA LEU 40 HA LEU 40 -2.011 -6.591 4.268 269 1HB LEU 40 1HB LEU 40 -0.999 -9.433 4.930 270 2HB LEU 40 2HB LEU 40 -2.634 -9.141 4.418 271 HG LEU 40 HG LEU 40 -1.366 -9.959 2.597 272 1HD1 LEU 40 2HD1 LEU 40 -3.221 -8.364 2.061 273 2HD1 LEU 40 3HD1 LEU 40 -2.054 -7.021 1.979 274 3HD1 LEU 40 1HD1 LEU 40 -1.955 -8.364 0.818 275 1HD2 LEU 40 2HD2 LEU 40 0.936 -9.135 3.191 276 2HD2 LEU 40 3HD2 LEU 40 0.519 -8.879 1.484 277 3HD2 LEU 40 1HD2 LEU 40 0.487 -7.508 2.614 278 H ILE 41 H ILE 41 -3.850 -6.259 5.351 279 HA ILE 41 HA ILE 41 -3.995 -6.756 8.359 280 HB ILE 41 HB ILE 41 -6.364 -5.437 7.964 281 1HG1 ILE 41 1HG1 ILE 41 -6.132 -3.570 6.336 282 2HG1 ILE 41 2HG1 ILE 41 -4.725 -4.300 5.599 283 1HG2 ILE 41 3HG2 ILE 41 -4.383 -4.702 9.359 284 2HG2 ILE 41 1HG2 ILE 41 -3.581 -4.070 7.900 285 3HG2 ILE 41 2HG2 ILE 41 -5.094 -3.339 8.488 286 1HD1 ILE 41 3HD1 ILE 41 -7.570 -5.521 5.578 287 2HD1 ILE 41 1HD1 ILE 41 -6.830 -4.582 4.259 288 3HD1 ILE 41 2HD1 ILE 41 -6.151 -6.162 4.696 289 H MET 42 H MET 42 -4.350 -8.843 8.600 290 HA MET 42 HA MET 42 -7.107 -9.909 8.020 291 1HB MET 42 1HB MET 42 -6.465 -11.951 6.941 292 2HB MET 42 2HB MET 42 -5.810 -10.648 5.993 293 1HG MET 42 1HG MET 42 -4.216 -12.582 7.794 294 2HG MET 42 2HG MET 42 -4.267 -12.536 6.030 295 1HE MET 42 2HE MET 42 -1.623 -12.581 5.990 296 2HE MET 42 1HE MET 42 -0.594 -11.336 6.758 297 3HE MET 42 3HE MET 42 -1.504 -12.490 7.777 298 H GLU 43 H GLU 43 -7.782 -10.848 9.794 299 HA GLU 43 HA GLU 43 -5.848 -11.364 12.096 300 1HB GLU 43 1HB GLU 43 -8.924 -11.279 12.136 301 2HB GLU 43 2HB GLU 43 -7.882 -11.403 13.531 302 1HG GLU 43 1HG GLU 43 -8.091 -8.955 11.672 303 2HG GLU 43 2HG GLU 43 -8.797 -9.117 13.267 304 HE1 GLU 43 HE2 GLU 43 -5.866 -8.548 15.040 305 H GLY 44 H GLY 44 -5.470 -13.278 12.841 306 1HA GLY 44 1HA GLY 44 -6.020 -15.622 13.471 307 2HA GLY 44 2HA GLY 44 -7.121 -15.761 12.121 308 H LEU 45 H LEU 45 -3.741 -15.582 13.023 309 HA LEU 45 HA LEU 45 -1.712 -16.426 12.142 310 1HB LEU 45 1HB LEU 45 -3.185 -18.569 12.343 311 2HB LEU 45 2HB LEU 45 -3.613 -18.395 10.657 312 HG LEU 45 HG LEU 45 -1.106 -18.619 10.075 313 1HD1 LEU 45 1HD1 LEU 45 -0.840 -19.454 13.043 314 2HD1 LEU 45 2HD1 LEU 45 0.405 -19.668 11.787 315 3HD1 LEU 45 3HD1 LEU 45 -0.073 -18.038 12.283 316 1HD2 LEU 45 1HD2 LEU 45 -2.704 -20.517 9.826 317 2HD2 LEU 45 2HD2 LEU 45 -1.107 -21.098 10.332 318 3HD2 LEU 45 3HD2 LEU 45 -2.432 -21.002 11.519 319 H SER 46 H SER 46 -3.142 -17.348 9.051 320 HA SER 46 HA SER 46 -2.165 -14.811 7.683 321 1HB SER 46 1HB SER 46 -0.598 -16.079 6.194 322 2HB SER 46 2HB SER 46 -0.096 -16.186 7.875 323 HG SER 46 HG SER 46 -0.010 -18.174 6.811 324 H PHE 47 H PHE 47 -3.276 -14.382 5.934 325 HA PHE 47 HA PHE 47 -4.803 -16.534 4.385 326 1HB PHE 47 1HB PHE 47 -6.090 -13.885 5.344 327 2HB PHE 47 2HB PHE 47 -6.771 -14.934 4.136 328 HD1 PHE 47 HD1 PHE 47 -7.368 -17.394 4.777 329 HD2 PHE 47 HD2 PHE 47 -6.544 -14.351 7.711 330 HE1 PHE 47 HE1 PHE 47 -8.541 -18.712 6.491 331 HE2 PHE 47 HE2 PHE 47 -7.737 -15.683 9.402 332 HZ PHE 47 HZ PHE 47 -8.728 -17.860 8.804 333 H ALA 48 H ALA 48 -3.887 -16.394 2.477 334 HA ALA 48 HA ALA 48 -2.695 -13.823 1.372 335 1HB ALA 48 3HB ALA 48 -2.661 -16.727 0.270 336 2HB ALA 48 1HB ALA 48 -1.760 -15.343 -0.395 337 3HB ALA 48 2HB ALA 48 -1.372 -15.951 1.224 338 HXT ALA 48 HO ALA 48 -5.759 -15.334 -0.892 No H/Q in entry = 338 Start of MODEL 19 Raw file had 348 H/Q atoms Start of MODEL 19 1 1H GLU 1 3H GLU 1 14.276 12.749 2.954 2 2H GLU 1 1H GLU 1 14.333 14.391 2.781 3 3H GLU 1 2H GLU 1 15.124 13.664 4.036 4 HA GLU 1 HA GLU 1 13.106 14.730 4.855 5 1HB GLU 1 1HB GLU 1 11.770 12.825 2.804 6 2HB GLU 1 2HB GLU 1 10.882 13.622 4.082 7 1HG GLU 1 1HG GLU 1 12.395 15.113 1.843 8 2HG GLU 1 2HG GLU 1 10.686 14.730 1.837 9 HE2 GLU 1 HE2 GLU 1 12.081 17.880 3.870 10 H ASP 2 H ASP 2 13.194 13.922 6.810 11 HA ASP 2 HA ASP 2 13.049 10.876 7.329 12 1HB ASP 2 1HB ASP 2 14.374 13.094 9.031 13 2HB ASP 2 2HB ASP 2 14.099 11.453 9.579 14 HD2 ASP 2 HD2 ASP 2 15.834 13.445 7.544 15 H ASN 3 H ASN 3 10.890 10.610 7.488 16 HA ASN 3 HA ASN 3 9.501 10.912 9.811 17 1HB ASN 3 1HB ASN 3 9.186 13.065 9.823 18 2HB ASN 3 2HB ASN 3 8.837 13.375 8.109 19 1HD2 ASN 3 1HD2 ASN 3 5.315 13.359 8.941 20 2HD2 ASN 3 2HD2 ASN 3 6.681 13.858 7.823 21 H CYS 4 H CYS 4 9.256 9.266 9.161 22 HA CYS 4 HA CYS 4 7.108 8.308 7.077 23 1HB CYS 4 1HB CYS 4 8.039 6.238 7.040 24 2HB CYS 4 2HB CYS 4 9.109 7.276 6.233 25 H ILE 5 H ILE 5 6.161 6.115 7.673 26 HA ILE 5 HA ILE 5 5.406 6.134 10.716 27 HB ILE 5 HB ILE 5 3.490 4.690 8.754 28 1HG1 ILE 5 1HG1 ILE 5 3.429 7.055 8.005 29 2HG1 ILE 5 2HG1 ILE 5 2.032 6.478 8.755 30 1HG2 ILE 5 3HG2 ILE 5 3.159 5.587 11.664 31 2HG2 ILE 5 1HG2 ILE 5 1.930 4.867 10.614 32 3HG2 ILE 5 2HG2 ILE 5 3.340 3.928 11.058 33 1HD1 ILE 5 2HD1 ILE 5 3.137 7.625 10.950 34 2HD1 ILE 5 3HD1 ILE 5 4.189 8.382 9.714 35 3HD1 ILE 5 1HD1 ILE 5 2.404 8.632 9.667 36 H ALA 6 H ALA 6 6.934 4.674 11.407 37 HA ALA 6 HA ALA 6 7.874 2.481 9.557 38 1HB ALA 6 2HB ALA 6 9.504 3.726 11.120 39 2HB ALA 6 3HB ALA 6 8.647 3.084 12.548 40 3HB ALA 6 1HB ALA 6 9.540 1.991 11.467 41 H GLU 7 H GLU 7 5.276 2.596 11.225 42 HA GLU 7 HA GLU 7 5.054 -0.374 11.947 43 1HB GLU 7 1HB GLU 7 4.278 2.164 13.572 44 2HB GLU 7 2HB GLU 7 3.444 0.691 13.893 45 1HG GLU 7 1HG GLU 7 5.037 0.702 15.557 46 2HG GLU 7 2HG GLU 7 5.654 -0.482 14.424 47 HE1 GLU 7 HE2 GLU 7 7.493 3.152 14.835 48 H ASP 8 H ASP 8 3.488 -1.547 11.803 49 HA ASP 8 HA ASP 8 1.091 -0.845 10.129 50 1HB ASP 8 1HB ASP 8 1.496 -3.324 11.830 51 2HB ASP 8 2HB ASP 8 0.216 -3.064 10.684 52 HD2 ASP 8 HD2 ASP 8 2.691 -4.737 10.953 53 H TYR 9 H TYR 9 -0.630 -0.380 10.935 54 HA TYR 9 HA TYR 9 -2.214 0.979 12.254 55 1HB TYR 9 1HB TYR 9 -1.445 -1.015 14.520 56 2HB TYR 9 2HB TYR 9 -2.895 -0.053 14.435 57 HD1 TYR 9 HD1 TYR 9 -4.499 -0.433 12.314 58 HD2 TYR 9 HD2 TYR 9 -1.430 -3.220 13.474 59 HE1 TYR 9 HE1 TYR 9 -5.436 -2.122 10.789 60 HE2 TYR 9 HE2 TYR 9 -2.378 -4.891 11.947 61 HH TYR 9 HH TYR 9 -5.239 -4.162 9.953 62 H GLY 10 H GLY 10 0.538 1.880 12.114 63 1HA GLY 10 1HA GLY 10 1.083 3.491 14.620 64 2HA GLY 10 2HA GLY 10 1.996 3.617 13.214 65 H LYS 11 H LYS 11 0.961 5.534 14.561 66 HA LYS 11 HA LYS 11 -1.611 6.618 13.384 67 1HB LYS 11 1HB LYS 11 -0.897 8.896 14.631 68 2HB LYS 11 2HB LYS 11 -1.566 7.525 15.406 69 1HG LYS 11 1HG LYS 11 0.116 8.444 16.855 70 2HG LYS 11 2HG LYS 11 0.656 6.864 16.351 71 1HD LYS 11 1HD LYS 11 2.574 8.332 16.372 72 2HD LYS 11 2HD LYS 11 2.257 7.892 14.716 73 1HE LYS 11 1HE LYS 11 2.851 10.234 14.730 74 2HE LYS 11 2HE LYS 11 1.138 10.172 14.336 75 1HZ LYS 11 1HZ LYS 11 1.654 11.866 15.966 76 2HZ LYS 11 2HZ LYS 11 2.300 10.780 17.003 77 H CYS 12 H CYS 12 -1.835 7.679 11.790 78 HA CYS 12 HA CYS 12 0.353 9.102 10.130 79 1HB CYS 12 1HB CYS 12 0.192 7.587 8.349 80 2HB CYS 12 2HB CYS 12 0.203 6.504 9.708 81 H THR 13 H THR 13 -0.825 9.378 7.929 82 HA THR 13 HA THR 13 -3.677 10.470 8.209 83 HB THR 13 HB THR 13 -2.678 12.383 6.477 84 HG1 THR 13 HG1 THR 13 -0.771 13.215 7.492 85 1HG2 THR 13 2HG2 THR 13 -4.048 12.946 8.449 86 2HG2 THR 13 3HG2 THR 13 -2.615 12.743 9.524 87 3HG2 THR 13 1HG2 THR 13 -2.646 14.030 8.288 88 H TRP 14 H TRP 14 -4.783 10.475 6.417 89 HA TRP 14 HA TRP 14 -3.851 8.850 3.970 90 1HB TRP 14 1HB TRP 14 -6.025 8.122 5.140 91 2HB TRP 14 2HB TRP 14 -6.771 9.632 4.652 92 HD1 TRP 14 HD1 TRP 14 -5.261 6.324 3.223 93 HE1 TRP 14 HE1 TRP 14 -6.138 5.800 0.785 94 HE3 TRP 14 HE3 TRP 14 -7.694 10.752 2.539 95 HZ2 TRP 14 HZ2 TRP 14 -7.691 7.305 -1.093 96 HZ3 TRP 14 HZ3 TRP 14 -8.829 11.175 0.383 97 HH2 TRP 14 HH2 TRP 14 -8.828 9.480 -1.403 98 H GLY 15 H GLY 15 -2.881 10.240 2.726 99 1HA GLY 15 1HA GLY 15 -2.539 12.218 1.249 100 2HA GLY 15 2HA GLY 15 -3.955 13.020 1.976 101 H GLY 16 H GLY 16 -0.806 11.649 2.752 102 1HA GLY 16 1HA GLY 16 -0.031 13.605 5.062 103 2HA GLY 16 2HA GLY 16 -0.721 12.096 5.352 104 H THR 17 H THR 17 1.003 11.700 6.457 105 HA THR 17 HA THR 17 3.360 10.409 5.003 106 HB THR 17 HB THR 17 2.904 9.631 7.938 107 HG1 THR 17 HG1 THR 17 4.047 12.091 6.994 108 1HG2 THR 17 3HG2 THR 17 5.433 10.213 6.258 109 2HG2 THR 17 1HG2 THR 17 5.402 9.749 7.977 110 3HG2 THR 17 2HG2 THR 17 4.808 8.630 6.755 111 H LYS 18 H LYS 18 3.457 8.305 4.683 112 HA LYS 18 HA LYS 18 1.352 6.298 5.691 113 1HB LYS 18 1HB LYS 18 2.542 5.837 2.949 114 2HB LYS 18 2HB LYS 18 1.229 5.061 3.743 115 1HG LYS 18 1HG LYS 18 -0.188 7.177 3.646 116 2HG LYS 18 2HG LYS 18 1.031 7.903 2.605 117 1HD LYS 18 1HD LYS 18 0.673 6.119 0.874 118 2HD LYS 18 2HD LYS 18 -0.403 5.253 1.960 119 1HE LYS 18 1HE LYS 18 -1.807 6.394 0.375 120 2HE LYS 18 2HE LYS 18 -2.051 7.170 1.936 121 1HZ LYS 18 1HZ LYS 18 -0.579 8.954 1.224 122 2HZ LYS 18 2HZ LYS 18 -1.839 8.785 0.198 123 H CYS 19 H CYS 19 2.379 4.228 5.129 124 HA CYS 19 HA CYS 19 4.449 4.241 7.197 125 1HB CYS 19 1HB CYS 19 2.922 1.963 5.936 126 2HB CYS 19 2HB CYS 19 4.493 1.478 6.651 127 H CYS 20 H CYS 20 6.304 3.569 7.233 128 HA CYS 20 HA CYS 20 8.020 4.884 5.801 129 1HB CYS 20 1HB CYS 20 8.267 3.915 8.128 130 2HB CYS 20 2HB CYS 20 9.005 2.455 7.463 131 H ARG 21 H ARG 21 7.931 1.337 5.635 132 HA ARG 21 HA ARG 21 9.957 1.216 3.341 133 1HB ARG 21 1HB ARG 21 10.185 -0.185 5.614 134 2HB ARG 21 2HB ARG 21 8.822 -1.131 5.054 135 1HG ARG 21 1HG ARG 21 10.869 -2.333 4.663 136 2HG ARG 21 2HG ARG 21 10.210 -1.931 3.090 137 1HD ARG 21 1HD ARG 21 11.861 0.004 2.896 138 2HD ARG 21 2HD ARG 21 12.505 -0.395 4.499 139 1HH1 ARG 21 2HH2 ARG 21 14.243 0.276 2.792 140 2HH1 ARG 21 1HH2 ARG 21 15.665 -0.544 1.971 141 1HH2 ARG 21 1HH1 ARG 21 14.185 -3.659 2.045 142 2HH2 ARG 21 2HH1 ARG 21 15.632 -2.633 1.576 143 H GLY 22 H GLY 22 7.415 2.015 3.030 144 1HA GLY 22 1HA GLY 22 6.093 2.162 0.894 145 2HA GLY 22 2HA GLY 22 6.859 0.698 0.352 146 H ARG 23 H ARG 23 4.851 1.654 2.936 147 HA ARG 23 HA ARG 23 2.827 -0.607 2.399 148 1HB ARG 23 1HB ARG 23 4.145 0.395 4.939 149 2HB ARG 23 2HB ARG 23 2.535 -0.260 5.105 150 1HG ARG 23 1HG ARG 23 5.079 -1.668 4.150 151 2HG ARG 23 2HG ARG 23 4.269 -1.801 5.708 152 1HD ARG 23 1HD ARG 23 2.164 -2.702 4.406 153 2HD ARG 23 2HD ARG 23 3.209 -2.833 2.985 154 1HH1 ARG 23 2HH2 ARG 23 1.787 -4.815 3.164 155 2HH1 ARG 23 1HH2 ARG 23 2.006 -6.605 3.505 156 1HH2 ARG 23 1HH1 ARG 23 4.733 -6.097 5.556 157 2HH2 ARG 23 2HH1 ARG 23 3.571 -7.283 4.775 158 HA PRO 24 HA PRO 24 -0.047 2.934 2.212 159 1HB PRO 24 1HB PRO 24 -2.476 1.612 1.947 160 2HB PRO 24 2HB PRO 24 -1.237 1.622 0.686 161 1HG PRO 24 1HG PRO 24 -1.760 -0.559 2.779 162 2HG PRO 24 2HG PRO 24 -1.552 -0.769 1.024 163 1HD PRO 24 1HD PRO 24 0.528 -1.155 2.818 164 2HD PRO 24 2HD PRO 24 0.826 -0.514 1.172 165 H CYS 25 H CYS 25 -1.712 3.984 3.263 166 HA CYS 25 HA CYS 25 -2.298 3.117 6.157 167 1HB CYS 25 1HB CYS 25 -1.263 5.716 5.230 168 2HB CYS 25 2HB CYS 25 -2.893 5.920 5.930 169 H ARG 26 H ARG 26 -4.352 3.562 6.899 170 HA ARG 26 HA ARG 26 -6.593 4.289 5.092 171 1HB ARG 26 1HB ARG 26 -6.384 1.821 4.610 172 2HB ARG 26 2HB ARG 26 -6.533 1.452 6.323 173 1HG ARG 26 1HG ARG 26 -8.872 2.325 6.362 174 2HG ARG 26 2HG ARG 26 -8.714 2.920 4.717 175 1HD ARG 26 1HD ARG 26 -10.031 0.870 4.713 176 2HD ARG 26 2HD ARG 26 -8.538 0.618 3.814 177 1HH1 ARG 26 2HH2 ARG 26 -9.873 -1.262 3.642 178 2HH1 ARG 26 1HH2 ARG 26 -9.793 -3.021 4.159 179 1HH2 ARG 26 1HH1 ARG 26 -8.094 -2.317 7.072 180 2HH2 ARG 26 2HH1 ARG 26 -8.853 -3.576 5.973 181 H CYS 27 H CYS 27 -7.964 5.416 6.367 182 HA CYS 27 HA CYS 27 -6.965 6.016 8.968 183 1HB CYS 27 1HB CYS 27 -9.618 6.965 7.748 184 2HB CYS 27 2HB CYS 27 -8.881 7.715 9.106 185 H SER 28 H SER 28 -8.511 6.463 10.803 186 HA SER 28 HA SER 28 -9.786 4.243 12.200 187 1HB SER 28 1HB SER 28 -10.086 7.348 12.395 188 2HB SER 28 2HB SER 28 -10.754 6.270 13.602 189 HG SER 28 HG SER 28 -8.040 6.387 12.855 190 H MET 29 H MET 29 -12.061 4.542 13.084 191 HA MET 29 HA MET 29 -14.024 3.797 10.955 192 1HB MET 29 1HB MET 29 -14.344 4.352 13.997 193 2HB MET 29 2HB MET 29 -15.668 3.845 12.967 194 1HG MET 29 1HG MET 29 -14.497 1.704 12.400 195 2HG MET 29 2HG MET 29 -13.141 2.147 13.449 196 1HE MET 29 3HE MET 29 -13.078 1.689 15.992 197 2HE MET 29 2HE MET 29 -13.981 3.228 16.148 198 3HE MET 29 1HE MET 29 -14.518 1.781 17.049 199 H ILE 30 H ILE 30 -13.554 6.647 12.987 200 HA ILE 30 HA ILE 30 -15.750 8.265 11.611 201 HB ILE 30 HB ILE 30 -14.726 10.273 12.929 202 1HG1 ILE 30 1HG1 ILE 30 -13.086 8.130 14.448 203 2HG1 ILE 30 2HG1 ILE 30 -12.393 9.233 13.275 204 1HG2 ILE 30 1HG2 ILE 30 -16.732 8.883 13.710 205 2HG2 ILE 30 2HG2 ILE 30 -15.636 7.810 14.615 206 3HG2 ILE 30 3HG2 ILE 30 -15.804 9.522 15.070 207 1HD1 ILE 30 2HD1 ILE 30 -13.100 11.222 14.665 208 2HD1 ILE 30 3HD1 ILE 30 -13.710 10.103 15.914 209 3HD1 ILE 30 1HD1 ILE 30 -11.982 10.121 15.503 210 H GLY 31 H GLY 31 -12.197 7.996 11.459 211 1HA GLY 31 2HA GLY 31 -10.851 8.329 9.491 212 2HA GLY 31 1HA GLY 31 -12.133 9.119 8.643 213 H THR 32 H THR 32 -10.180 9.537 11.535 214 HA THR 32 HA THR 32 -9.451 12.388 10.905 215 HB THR 32 HB THR 32 -10.803 11.457 13.514 216 HG1 THR 32 HG1 THR 32 -11.904 13.025 11.403 217 1HG2 THR 32 1HG2 THR 32 -10.309 14.372 12.508 218 2HG2 THR 32 2HG2 THR 32 -11.225 13.948 13.976 219 3HG2 THR 32 3HG2 THR 32 -9.489 13.603 13.892 220 H ASN 33 H ASN 33 -8.974 9.861 12.570 221 HA ASN 33 HA ASN 33 -6.164 10.556 13.668 222 1HB ASN 33 1HB ASN 33 -8.117 10.151 15.527 223 2HB ASN 33 2HB ASN 33 -7.950 8.479 15.129 224 1HD2 ASN 33 1HD2 ASN 33 -4.997 10.281 17.375 225 2HD2 ASN 33 2HD2 ASN 33 -6.272 11.266 16.496 226 H CYS 34 H CYS 34 -6.575 9.677 11.302 227 HA CYS 34 HA CYS 34 -6.758 7.091 10.485 228 1HB CYS 34 1HB CYS 34 -4.474 8.774 9.332 229 2HB CYS 34 2HB CYS 34 -5.262 7.456 8.498 230 H GLU 35 H GLU 35 -5.332 5.248 9.929 231 HA GLU 35 HA GLU 35 -2.641 5.174 11.433 232 1HB GLU 35 1HB GLU 35 -4.140 2.584 11.804 233 2HB GLU 35 2HB GLU 35 -3.051 3.435 12.812 234 1HG GLU 35 1HG GLU 35 -4.872 3.520 14.157 235 2HG GLU 35 2HG GLU 35 -5.004 5.096 13.406 236 HE2 GLU 35 HE2 GLU 35 -8.266 3.459 13.545 237 H CYS 36 H CYS 36 -1.636 2.927 11.059 238 HA CYS 36 HA CYS 36 -1.294 2.661 8.031 239 1HB CYS 36 1HB CYS 36 0.532 2.111 10.433 240 2HB CYS 36 2HB CYS 36 0.792 1.065 9.124 241 H THR 37 H THR 37 -1.163 0.619 7.040 242 HA THR 37 HA THR 37 -2.561 -1.728 8.395 243 HB THR 37 HB THR 37 -3.968 -2.094 6.288 244 HG1 THR 37 HG1 THR 37 -3.328 0.662 5.915 245 1HG2 THR 37 2HG2 THR 37 -4.960 -1.147 8.447 246 2HG2 THR 37 3HG2 THR 37 -4.676 0.504 7.831 247 3HG2 THR 37 1HG2 THR 37 -5.799 -0.593 6.987 248 HA PRO 38 HA PRO 38 0.637 -3.768 5.627 249 1HB PRO 38 1HB PRO 38 0.261 -6.369 6.475 250 2HB PRO 38 2HB PRO 38 1.100 -5.156 7.445 251 1HG PRO 38 1HG PRO 38 -1.800 -6.090 7.694 252 2HG PRO 38 2HG PRO 38 -0.612 -5.852 8.998 253 1HD PRO 38 1HD PRO 38 -2.536 -3.936 8.343 254 2HD PRO 38 2HD PRO 38 -0.968 -3.487 9.004 255 H ARG 39 H ARG 39 -0.495 -3.089 3.823 256 HA ARG 39 HA ARG 39 -1.692 -3.194 1.800 257 1HB ARG 39 1HB ARG 39 -0.720 -5.610 1.671 258 2HB ARG 39 2HB ARG 39 -2.217 -6.208 2.373 259 1HG ARG 39 1HG ARG 39 -3.483 -5.100 0.391 260 2HG ARG 39 2HG ARG 39 -1.924 -4.648 -0.272 261 1HD ARG 39 1HD ARG 39 -2.603 -6.631 -1.447 262 2HD ARG 39 2HD ARG 39 -1.273 -7.100 -0.411 263 1HH1 ARG 39 2HH2 ARG 39 -4.754 -6.437 -1.175 264 2HH1 ARG 39 1HH2 ARG 39 -6.221 -7.476 -0.805 265 1HH2 ARG 39 1HH1 ARG 39 -4.447 -9.671 1.168 266 2HH2 ARG 39 2HH1 ARG 39 -6.056 -9.183 0.433 267 H LEU 40 H LEU 40 -3.518 -2.077 1.905 268 HA LEU 40 HA LEU 40 -5.772 -2.705 3.796 269 1HB LEU 40 1HB LEU 40 -6.733 -0.702 3.149 270 2HB LEU 40 2HB LEU 40 -5.038 -0.340 3.180 271 HG LEU 40 HG LEU 40 -6.821 -0.667 0.687 272 1HD1 LEU 40 3HD1 LEU 40 -7.233 1.424 1.991 273 2HD1 LEU 40 1HD1 LEU 40 -5.508 1.849 1.906 274 3HD1 LEU 40 2HD1 LEU 40 -6.496 1.798 0.424 275 1HD2 LEU 40 2HD2 LEU 40 -3.840 0.134 0.710 276 2HD2 LEU 40 3HD2 LEU 40 -4.500 -1.370 0.032 277 3HD2 LEU 40 1HD2 LEU 40 -4.918 0.184 -0.702 278 H ILE 41 H ILE 41 -7.462 -3.921 3.372 279 HA ILE 41 HA ILE 41 -7.510 -5.523 0.838 280 HB ILE 41 HB ILE 41 -9.422 -6.831 1.999 281 1HG1 ILE 41 1HG1 ILE 41 -8.750 -5.148 4.508 282 2HG1 ILE 41 2HG1 ILE 41 -10.198 -4.917 3.547 283 1HG2 ILE 41 1HG2 ILE 41 -6.945 -7.455 2.108 284 2HG2 ILE 41 2HG2 ILE 41 -6.763 -6.503 3.600 285 3HG2 ILE 41 3HG2 ILE 41 -7.801 -7.947 3.571 286 1HD1 ILE 41 2HD1 ILE 41 -10.932 -7.295 4.011 287 2HD1 ILE 41 3HD1 ILE 41 -9.521 -7.492 5.085 288 3HD1 ILE 41 1HD1 ILE 41 -10.771 -6.290 5.471 289 H MET 42 H MET 42 -8.820 -5.329 -0.793 290 HA MET 42 HA MET 42 -10.824 -3.058 -0.963 291 1HB MET 42 1HB MET 42 -10.910 -3.571 -3.364 292 2HB MET 42 2HB MET 42 -9.288 -3.252 -2.820 293 1HG MET 42 1HG MET 42 -10.343 -6.079 -3.487 294 2HG MET 42 2HG MET 42 -9.440 -5.029 -4.579 295 1HE MET 42 2HE MET 42 -7.744 -7.158 -4.860 296 2HE MET 42 1HE MET 42 -6.842 -7.863 -3.486 297 3HE MET 42 3HE MET 42 -8.614 -8.081 -3.594 298 H GLU 43 H GLU 43 -12.803 -3.396 -0.377 299 HA GLU 43 HA GLU 43 -14.098 -6.190 -0.531 300 1HB GLU 43 1HB GLU 43 -14.537 -4.004 1.600 301 2HB GLU 43 2HB GLU 43 -15.387 -5.528 1.525 302 1HG GLU 43 1HG GLU 43 -12.372 -5.198 2.074 303 2HG GLU 43 2HG GLU 43 -13.617 -5.536 3.257 304 HE2 GLU 43 HE2 GLU 43 -11.925 -8.473 1.177 305 H GLY 44 H GLY 44 -16.030 -6.326 -1.339 306 1HA GLY 44 1HA GLY 44 -18.109 -4.316 -1.639 307 2HA GLY 44 2HA GLY 44 -17.153 -4.255 -3.127 308 H LEU 45 H LEU 45 -17.120 -6.083 -4.475 309 HA LEU 45 HA LEU 45 -19.186 -8.305 -3.972 310 1HB LEU 45 1HB LEU 45 -19.336 -7.070 -6.157 311 2HB LEU 45 2HB LEU 45 -17.676 -7.489 -6.534 312 HG LEU 45 HG LEU 45 -18.305 -9.937 -6.609 313 1HD1 LEU 45 3HD1 LEU 45 -21.202 -8.951 -6.166 314 2HD1 LEU 45 1HD1 LEU 45 -20.755 -10.580 -6.732 315 3HD1 LEU 45 2HD1 LEU 45 -20.267 -10.050 -5.118 316 1HD2 LEU 45 3HD2 LEU 45 -18.264 -8.566 -8.694 317 2HD2 LEU 45 1HD2 LEU 45 -19.516 -9.819 -8.783 318 3HD2 LEU 45 2HD2 LEU 45 -19.976 -8.127 -8.468 319 H SER 46 H SER 46 -17.998 -9.333 -2.407 320 HA SER 46 HA SER 46 -15.693 -11.083 -3.437 321 1HB SER 46 1HB SER 46 -14.748 -9.229 -1.963 322 2HB SER 46 2HB SER 46 -15.779 -9.763 -0.630 323 HG SER 46 HG SER 46 -13.841 -11.316 -2.012 324 H PHE 47 H PHE 47 -17.794 -12.193 -3.867 325 HA PHE 47 HA PHE 47 -18.278 -14.384 -1.930 326 1HB PHE 47 1HB PHE 47 -20.728 -13.969 -1.554 327 2HB PHE 47 2HB PHE 47 -19.707 -12.853 -0.736 328 HD1 PHE 47 HD1 PHE 47 -19.700 -10.405 -1.329 329 HD2 PHE 47 HD2 PHE 47 -22.344 -13.169 -3.304 330 HE1 PHE 47 HE1 PHE 47 -21.099 -8.535 -2.095 331 HE2 PHE 47 HE2 PHE 47 -23.725 -11.283 -4.068 332 HZ PHE 47 HZ PHE 47 -23.111 -8.966 -3.464 333 H ALA 48 H ALA 48 -19.659 -12.671 -4.754 334 HA ALA 48 HA ALA 48 -20.075 -15.391 -6.165 335 1HB ALA 48 1HB ALA 48 -21.761 -12.813 -6.503 336 2HB ALA 48 2HB ALA 48 -21.959 -14.324 -7.422 337 3HB ALA 48 3HB ALA 48 -22.271 -14.304 -5.677 338 HXT ALA 48 HO ALA 48 -17.770 -14.416 -8.457 No H/Q in entry = 338 Start of MODEL 20 Raw file had 348 H/Q atoms Start of MODEL 20 1 1H GLU 1 1H GLU 1 9.861 7.458 14.596 2 2H GLU 1 2H GLU 1 9.175 8.043 15.981 3 3H GLU 1 3H GLU 1 8.488 6.762 15.196 4 HA GLU 1 HA GLU 1 7.947 8.130 13.263 5 1HB GLU 1 1HB GLU 1 6.968 9.195 16.008 6 2HB GLU 1 2HB GLU 1 6.288 9.740 14.494 7 1HG GLU 1 1HG GLU 1 6.228 6.798 15.429 8 2HG GLU 1 2HG GLU 1 4.940 7.959 15.672 9 HE1 GLU 1 HE2 GLU 1 5.561 6.250 12.075 10 H ASP 2 H ASP 2 9.080 9.480 12.115 11 HA ASP 2 HA ASP 2 9.756 12.260 13.106 12 1HB ASP 2 1HB ASP 2 12.119 12.171 12.352 13 2HB ASP 2 2HB ASP 2 11.826 11.102 13.687 14 HD2 ASP 2 HD2 ASP 2 12.890 11.434 10.615 15 H ASN 3 H ASN 3 10.276 10.112 10.286 16 HA ASN 3 HA ASN 3 8.735 12.071 8.537 17 1HB ASN 3 1HB ASN 3 11.529 10.885 7.938 18 2HB ASN 3 2HB ASN 3 10.632 11.758 6.720 19 1HD2 ASN 3 1HD2 ASN 3 11.422 15.040 8.023 20 2HD2 ASN 3 2HD2 ASN 3 10.200 14.071 7.055 21 H CYS 4 H CYS 4 8.682 9.251 9.452 22 HA CYS 4 HA CYS 4 7.084 8.179 7.092 23 1HB CYS 4 1HB CYS 4 7.961 6.093 7.107 24 2HB CYS 4 2HB CYS 4 9.111 7.082 6.365 25 H ILE 5 H ILE 5 6.019 6.039 7.631 26 HA ILE 5 HA ILE 5 5.185 6.031 10.645 27 HB ILE 5 HB ILE 5 3.236 4.580 8.733 28 1HG1 ILE 5 1HG1 ILE 5 3.263 6.916 7.814 29 2HG1 ILE 5 2HG1 ILE 5 1.826 6.500 8.597 30 1HG2 ILE 5 3HG2 ILE 5 3.053 5.721 11.568 31 2HG2 ILE 5 1HG2 ILE 5 1.708 5.042 10.628 32 3HG2 ILE 5 2HG2 ILE 5 3.088 4.023 11.066 33 1HD1 ILE 5 2HD1 ILE 5 3.064 7.702 10.706 34 2HD1 ILE 5 3HD1 ILE 5 3.989 8.408 9.373 35 3HD1 ILE 5 1HD1 ILE 5 2.198 8.589 9.421 36 H ALA 6 H ALA 6 6.726 4.609 11.282 37 HA ALA 6 HA ALA 6 7.514 2.253 9.549 38 1HB ALA 6 2HB ALA 6 9.262 3.616 10.833 39 2HB ALA 6 3HB ALA 6 8.522 3.135 12.385 40 3HB ALA 6 1HB ALA 6 9.305 1.920 11.345 41 H GLU 7 H GLU 7 5.014 2.558 11.188 42 HA GLU 7 HA GLU 7 4.854 -0.067 12.745 43 1HB GLU 7 1HB GLU 7 3.154 2.481 12.861 44 2HB GLU 7 2HB GLU 7 2.828 1.061 13.810 45 1HG GLU 7 1HG GLU 7 3.946 2.124 15.437 46 2HG GLU 7 2HG GLU 7 5.349 1.361 14.717 47 HE1 GLU 7 HE2 GLU 7 4.605 5.354 14.366 48 H ASP 8 H ASP 8 2.999 -1.176 12.973 49 HA ASP 8 HA ASP 8 1.129 -1.275 10.540 50 1HB ASP 8 1HB ASP 8 1.301 -3.602 12.454 51 2HB ASP 8 2HB ASP 8 0.563 -3.541 10.872 52 HD2 ASP 8 HD2 ASP 8 2.761 -5.015 12.205 53 H TYR 9 H TYR 9 -0.583 -0.636 11.130 54 HA TYR 9 HA TYR 9 -2.291 0.790 12.219 55 1HB TYR 9 1HB TYR 9 -1.894 -1.253 14.538 56 2HB TYR 9 2HB TYR 9 -3.218 -0.128 14.387 57 HD1 TYR 9 HD1 TYR 9 -4.736 -0.248 12.220 58 HD2 TYR 9 HD2 TYR 9 -2.022 -3.398 13.334 59 HE1 TYR 9 HE1 TYR 9 -5.789 -1.749 10.583 60 HE2 TYR 9 HE2 TYR 9 -3.088 -4.886 11.699 61 HH TYR 9 HH TYR 9 -5.779 -3.758 9.650 62 H GLY 10 H GLY 10 0.196 1.780 12.148 63 1HA GLY 10 1HA GLY 10 1.155 3.300 14.527 64 2HA GLY 10 2HA GLY 10 1.393 3.677 12.879 65 H LYS 11 H LYS 11 1.211 5.750 13.914 66 HA LYS 11 HA LYS 11 -1.654 6.857 13.507 67 1HB LYS 11 1HB LYS 11 -0.710 9.127 14.256 68 2HB LYS 11 2HB LYS 11 -1.095 7.926 15.418 69 1HG LYS 11 1HG LYS 11 1.417 7.441 15.730 70 2HG LYS 11 2HG LYS 11 1.775 8.594 14.445 71 1HD LYS 11 1HD LYS 11 0.671 10.444 15.865 72 2HD LYS 11 2HD LYS 11 0.421 9.254 17.133 73 1HE LYS 11 1HE LYS 11 2.385 10.462 17.771 74 2HE LYS 11 2HE LYS 11 2.968 8.884 17.248 75 1HZ LYS 11 1HZ LYS 11 2.967 11.358 15.593 76 2HZ LYS 11 2HZ LYS 11 3.518 9.903 15.090 77 H CYS 12 H CYS 12 -1.940 7.935 11.794 78 HA CYS 12 HA CYS 12 0.255 9.011 9.934 79 1HB CYS 12 1HB CYS 12 -0.046 7.602 8.100 80 2HB CYS 12 2HB CYS 12 -0.068 6.474 9.422 81 H THR 13 H THR 13 -0.834 9.521 7.769 82 HA THR 13 HA THR 13 -3.608 10.776 8.107 83 HB THR 13 HB THR 13 -2.417 12.893 6.770 84 HG1 THR 13 HG1 THR 13 -0.494 12.013 8.706 85 1HG2 THR 13 2HG2 THR 13 -3.765 13.200 8.822 86 2HG2 THR 13 3HG2 THR 13 -2.354 12.714 9.836 87 3HG2 THR 13 1HG2 THR 13 -2.286 14.191 8.837 88 H TRP 14 H TRP 14 -4.606 11.184 6.294 89 HA TRP 14 HA TRP 14 -3.652 9.963 3.627 90 1HB TRP 14 1HB TRP 14 -6.495 10.754 4.506 91 2HB TRP 14 2HB TRP 14 -6.047 10.394 2.852 92 HD1 TRP 14 HD1 TRP 14 -4.196 7.676 4.932 93 HE1 TRP 14 HE1 TRP 14 -5.619 5.517 5.048 94 HE3 TRP 14 HE3 TRP 14 -8.614 9.666 3.128 95 HZ2 TRP 14 HZ2 TRP 14 -8.342 4.863 4.484 96 HZ3 TRP 14 HZ3 TRP 14 -10.588 8.188 2.977 97 HH2 TRP 14 HH2 TRP 14 -10.451 5.821 3.644 98 H GLY 15 H GLY 15 -2.668 11.447 2.506 99 1HA GLY 15 1HA GLY 15 -2.058 13.629 1.503 100 2HA GLY 15 2HA GLY 15 -3.427 14.407 2.338 101 H GLY 16 H GLY 16 -0.484 12.573 2.958 102 1HA GLY 16 1HA GLY 16 0.365 14.024 5.588 103 2HA GLY 16 2HA GLY 16 -0.444 12.539 5.579 104 H THR 17 H THR 17 1.259 11.883 6.648 105 HA THR 17 HA THR 17 3.553 10.683 5.032 106 HB THR 17 HB THR 17 2.979 9.662 7.852 107 HG1 THR 17 HG1 THR 17 4.272 12.131 7.186 108 1HG2 THR 17 3HG2 THR 17 5.609 10.275 6.324 109 2HG2 THR 17 1HG2 THR 17 5.491 9.671 7.994 110 3HG2 THR 17 2HG2 THR 17 4.902 8.685 6.664 111 H LYS 18 H LYS 18 3.641 8.690 4.469 112 HA LYS 18 HA LYS 18 1.386 6.611 4.876 113 1HB LYS 18 1HB LYS 18 3.353 6.234 2.639 114 2HB LYS 18 2HB LYS 18 1.824 5.522 2.874 115 1HG LYS 18 1HG LYS 18 2.064 8.459 1.978 116 2HG LYS 18 2HG LYS 18 2.013 7.081 0.911 117 1HD LYS 18 1HD LYS 18 -0.208 7.726 0.853 118 2HD LYS 18 2HD LYS 18 -0.242 6.385 1.969 119 1HE LYS 18 1HE LYS 18 -1.694 8.096 2.860 120 2HE LYS 18 2HE LYS 18 -0.297 8.056 3.925 121 1HZ LYS 18 1HZ LYS 18 -0.727 9.996 1.711 122 2HZ LYS 18 2HZ LYS 18 0.592 9.975 2.676 123 H CYS 19 H CYS 19 2.452 4.521 4.543 124 HA CYS 19 HA CYS 19 4.114 4.328 7.033 125 1HB CYS 19 1HB CYS 19 2.800 2.168 5.311 126 2HB CYS 19 2HB CYS 19 3.812 1.755 6.749 127 H CYS 20 H CYS 20 6.009 3.634 7.257 128 HA CYS 20 HA CYS 20 7.920 4.741 5.869 129 1HB CYS 20 1HB CYS 20 7.976 3.824 8.240 130 2HB CYS 20 2HB CYS 20 8.647 2.304 7.642 131 H ARG 21 H ARG 21 7.563 1.205 5.788 132 HA ARG 21 HA ARG 21 9.945 0.855 3.907 133 1HB ARG 21 1HB ARG 21 9.918 -1.513 4.648 134 2HB ARG 21 2HB ARG 21 9.827 -0.488 6.051 135 1HG ARG 21 1HG ARG 21 7.260 -0.946 6.121 136 2HG ARG 21 2HG ARG 21 7.496 -2.052 4.779 137 1HD ARG 21 1HD ARG 21 7.389 -3.400 6.760 138 2HD ARG 21 2HD ARG 21 9.047 -3.468 6.183 139 1HH1 ARG 21 2HH2 ARG 21 6.327 -2.093 8.239 140 2HH1 ARG 21 1HH2 ARG 21 6.461 -1.486 9.965 141 1HH2 ARG 21 1HH1 ARG 21 9.909 -1.669 9.981 142 2HH2 ARG 21 2HH1 ARG 21 8.368 -1.262 10.890 143 H GLY 22 H GLY 22 7.559 1.774 3.084 144 1HA GLY 22 1HA GLY 22 6.493 1.891 0.765 145 2HA GLY 22 2HA GLY 22 7.216 0.352 0.386 146 H ARG 23 H ARG 23 5.048 1.688 2.645 147 HA ARG 23 HA ARG 23 3.043 -0.639 2.359 148 1HB ARG 23 1HB ARG 23 4.215 0.722 4.817 149 2HB ARG 23 2HB ARG 23 2.688 -0.160 4.948 150 1HG ARG 23 1HG ARG 23 5.459 -1.214 4.259 151 2HG ARG 23 2HG ARG 23 4.634 -1.292 5.814 152 1HD ARG 23 1HD ARG 23 2.796 -2.741 4.739 153 2HD ARG 23 2HD ARG 23 3.747 -2.767 3.239 154 1HH1 ARG 23 2HH2 ARG 23 2.490 -4.936 4.363 155 2HH1 ARG 23 1HH2 ARG 23 3.084 -6.576 4.935 156 1HH2 ARG 23 1HH1 ARG 23 6.214 -5.387 5.763 157 2HH2 ARG 23 2HH1 ARG 23 5.062 -6.813 5.677 158 HA PRO 24 HA PRO 24 -0.070 2.771 2.156 159 1HB PRO 24 1HB PRO 24 -2.412 1.270 2.279 160 2HB PRO 24 2HB PRO 24 -1.349 1.306 0.868 161 1HG PRO 24 1HG PRO 24 -1.488 -0.827 3.047 162 2HG PRO 24 2HG PRO 24 -1.401 -1.062 1.291 163 1HD PRO 24 1HD PRO 24 0.815 -1.213 3.000 164 2HD PRO 24 2HD PRO 24 0.954 -0.742 1.279 165 H CYS 25 H CYS 25 -1.597 3.794 3.340 166 HA CYS 25 HA CYS 25 -1.880 3.129 6.330 167 1HB CYS 25 1HB CYS 25 -0.695 4.996 6.671 168 2HB CYS 25 2HB CYS 25 -0.934 5.636 5.027 169 H ARG 26 H ARG 26 -3.909 3.252 7.095 170 HA ARG 26 HA ARG 26 -6.268 3.902 5.322 171 1HB ARG 26 1HB ARG 26 -5.725 1.120 6.501 172 2HB ARG 26 2HB ARG 26 -7.361 1.698 6.367 173 1HG ARG 26 1HG ARG 26 -5.469 1.511 3.946 174 2HG ARG 26 2HG ARG 26 -6.595 0.254 4.451 175 1HD ARG 26 1HD ARG 26 -8.536 1.895 4.190 176 2HD ARG 26 2HD ARG 26 -7.392 3.097 3.572 177 1HH1 ARG 26 2HH2 ARG 26 -9.637 3.105 2.635 178 2HH1 ARG 26 1HH2 ARG 26 -10.319 2.894 0.945 179 1HH2 ARG 26 1HH1 ARG 26 -7.906 0.628 0.005 180 2HH2 ARG 26 2HH1 ARG 26 -9.405 1.589 -0.438 181 H CYS 27 H CYS 27 -7.709 4.965 6.552 182 HA CYS 27 HA CYS 27 -6.735 5.850 9.062 183 1HB CYS 27 1HB CYS 27 -9.575 6.366 7.966 184 2HB CYS 27 2HB CYS 27 -8.803 7.305 9.207 185 H SER 28 H SER 28 -8.027 6.106 11.036 186 HA SER 28 HA SER 28 -9.187 3.663 12.323 187 1HB SER 28 1HB SER 28 -7.793 5.771 13.321 188 2HB SER 28 2HB SER 28 -9.377 6.560 13.346 189 HG SER 28 HG SER 28 -8.690 4.068 14.514 190 H MET 29 H MET 29 -11.083 4.669 13.723 191 HA MET 29 HA MET 29 -13.606 4.139 12.158 192 1HB MET 29 1HB MET 29 -13.051 4.984 15.103 193 2HB MET 29 2HB MET 29 -14.667 4.871 14.470 194 1HG MET 29 1HG MET 29 -14.249 2.802 15.605 195 2HG MET 29 2HG MET 29 -14.289 2.417 13.877 196 1HE MET 29 3HE MET 29 -13.031 0.095 14.273 197 2HE MET 29 2HE MET 29 -11.521 -0.068 15.217 198 3HE MET 29 1HE MET 29 -13.036 0.415 16.037 199 H ILE 30 H ILE 30 -12.051 7.040 13.372 200 HA ILE 30 HA ILE 30 -14.380 8.894 12.851 201 HB ILE 30 HB ILE 30 -11.391 9.552 13.455 202 1HG1 ILE 30 1HG1 ILE 30 -13.800 9.673 15.415 203 2HG1 ILE 30 2HG1 ILE 30 -12.726 8.295 15.335 204 1HG2 ILE 30 2HG2 ILE 30 -12.620 11.496 12.353 205 2HG2 ILE 30 3HG2 ILE 30 -13.913 11.388 13.567 206 3HG2 ILE 30 1HG2 ILE 30 -12.262 11.871 14.032 207 1HD1 ILE 30 1HD1 ILE 30 -10.736 9.724 15.931 208 2HD1 ILE 30 2HD1 ILE 30 -11.827 11.119 16.145 209 3HD1 ILE 30 3HD1 ILE 30 -12.001 9.689 17.182 210 H GLY 31 H GLY 31 -11.225 8.311 11.305 211 1HA GLY 31 1HA GLY 31 -10.665 8.552 8.890 212 2HA GLY 31 2HA GLY 31 -12.210 9.293 8.592 213 H THR 32 H THR 32 -9.633 10.123 10.863 214 HA THR 32 HA THR 32 -8.867 12.680 9.558 215 HB THR 32 HB THR 32 -10.254 12.630 12.315 216 HG1 THR 32 HG1 THR 32 -11.923 13.800 11.265 217 1HG2 THR 32 2HG2 THR 32 -9.445 15.107 10.596 218 2HG2 THR 32 3HG2 THR 32 -10.387 15.185 12.105 219 3HG2 THR 32 1HG2 THR 32 -8.703 14.638 12.148 220 H ASN 33 H ASN 33 -8.605 10.689 11.854 221 HA ASN 33 HA ASN 33 -5.689 11.264 12.738 222 1HB ASN 33 1HB ASN 33 -7.865 10.110 14.620 223 2HB ASN 33 2HB ASN 33 -6.164 10.059 14.981 224 1HD2 ASN 33 1HD2 ASN 33 -6.017 13.533 15.981 225 2HD2 ASN 33 2HD2 ASN 33 -5.060 12.047 15.486 226 H CYS 34 H CYS 34 -6.213 10.025 10.639 227 HA CYS 34 HA CYS 34 -6.682 7.290 10.323 228 1HB CYS 34 1HB CYS 34 -4.474 8.790 8.827 229 2HB CYS 34 2HB CYS 34 -5.221 7.321 8.259 230 H GLU 35 H GLU 35 -5.165 5.458 9.740 231 HA GLU 35 HA GLU 35 -2.680 5.375 11.559 232 1HB GLU 35 1HB GLU 35 -4.480 2.893 11.277 233 2HB GLU 35 2HB GLU 35 -3.249 3.120 12.404 234 1HG GLU 35 1HG GLU 35 -4.462 4.807 13.739 235 2HG GLU 35 2HG GLU 35 -5.830 4.746 12.634 236 HE1 GLU 35 HE2 GLU 35 -5.085 1.675 15.189 237 H CYS 36 H CYS 36 -1.697 3.109 11.230 238 HA CYS 36 HA CYS 36 -0.838 2.876 8.267 239 1HB CYS 36 1HB CYS 36 1.121 2.694 10.132 240 2HB CYS 36 2HB CYS 36 0.419 1.108 10.483 241 H THR 37 H THR 37 -0.841 0.716 7.317 242 HA THR 37 HA THR 37 -2.317 -1.517 8.716 243 HB THR 37 HB THR 37 -4.147 -0.447 7.585 244 HG1 THR 37 HG1 THR 37 -3.307 -2.787 6.254 245 1HG2 THR 37 3HG2 THR 37 -2.677 -0.971 4.876 246 2HG2 THR 37 1HG2 THR 37 -4.346 -0.414 5.027 247 3HG2 THR 37 2HG2 THR 37 -3.021 0.652 5.534 248 HA PRO 38 HA PRO 38 1.136 -3.557 6.473 249 1HB PRO 38 1HB PRO 38 0.844 -6.107 7.456 250 2HB PRO 38 2HB PRO 38 1.265 -4.741 8.487 251 1HG PRO 38 1HG PRO 38 -1.488 -6.014 8.116 252 2HG PRO 38 2HG PRO 38 -0.682 -5.579 9.642 253 1HD PRO 38 1HD PRO 38 -2.569 -3.928 8.365 254 2HD PRO 38 2HD PRO 38 -1.313 -3.268 9.405 255 H ARG 39 H ARG 39 -0.063 -2.955 4.487 256 HA ARG 39 HA ARG 39 -1.098 -3.335 2.358 257 1HB ARG 39 1HB ARG 39 0.456 -5.998 2.776 258 2HB ARG 39 2HB ARG 39 -0.359 -5.592 1.277 259 1HG ARG 39 1HG ARG 39 1.029 -3.553 0.952 260 2HG ARG 39 2HG ARG 39 1.806 -3.803 2.502 261 1HD ARG 39 1HD ARG 39 3.349 -4.546 0.842 262 2HD ARG 39 2HD ARG 39 2.823 -5.970 1.706 263 1HH1 ARG 39 2HH2 ARG 39 1.938 -7.693 1.345 264 2HH1 ARG 39 1HH2 ARG 39 1.417 -8.925 0.089 265 1HH2 ARG 39 1HH1 ARG 39 1.479 -6.652 -2.495 266 2HH2 ARG 39 2HH1 ARG 39 1.176 -8.373 -1.936 267 H LEU 40 H LEU 40 -3.089 -3.236 3.623 268 HA LEU 40 HA LEU 40 -4.944 -5.510 2.953 269 1HB LEU 40 1HB LEU 40 -3.990 -6.177 5.210 270 2HB LEU 40 2HB LEU 40 -4.472 -4.641 5.885 271 HG LEU 40 HG LEU 40 -6.919 -5.254 5.439 272 1HD1 LEU 40 3HD1 LEU 40 -5.774 -8.049 4.759 273 2HD1 LEU 40 1HD1 LEU 40 -7.494 -7.669 5.030 274 3HD1 LEU 40 2HD1 LEU 40 -6.647 -6.973 3.639 275 1HD2 LEU 40 2HD2 LEU 40 -5.887 -5.525 7.692 276 2HD2 LEU 40 3HD2 LEU 40 -7.081 -6.800 7.388 277 3HD2 LEU 40 1HD2 LEU 40 -5.341 -7.168 7.275 278 H ILE 41 H ILE 41 -6.345 -4.317 1.864 279 HA ILE 41 HA ILE 41 -6.967 -1.446 2.595 280 HB ILE 41 HB ILE 41 -8.477 -1.532 0.474 281 1HG1 ILE 41 1HG1 ILE 41 -7.009 -4.171 -0.186 282 2HG1 ILE 41 2HG1 ILE 41 -8.659 -4.131 0.395 283 1HG2 ILE 41 1HG2 ILE 41 -6.097 -0.593 0.572 284 2HG2 ILE 41 2HG2 ILE 41 -5.443 -2.192 0.146 285 3HG2 ILE 41 3HG2 ILE 41 -6.451 -1.290 -1.010 286 1HD1 ILE 41 3HD1 ILE 41 -9.382 -2.731 -1.573 287 2HD1 ILE 41 1HD1 ILE 41 -7.724 -2.819 -2.226 288 3HD1 ILE 41 2HD1 ILE 41 -8.687 -4.301 -2.043 289 H MET 42 H MET 42 -8.571 -0.896 3.811 290 HA MET 42 HA MET 42 -10.985 -2.749 4.333 291 1HB MET 42 1HB MET 42 -11.433 -1.334 6.328 292 2HB MET 42 2HB MET 42 -9.954 -2.252 6.411 293 1HG MET 42 1HG MET 42 -8.590 -0.200 5.999 294 2HG MET 42 2HG MET 42 -10.050 0.795 5.905 295 1HE MET 42 2HE MET 42 -11.999 0.505 8.059 296 2HE MET 42 1HE MET 42 -11.234 1.150 9.542 297 3HE MET 42 3HE MET 42 -11.000 1.991 7.982 298 H GLU 43 H GLU 43 -12.227 -2.313 2.656 299 HA GLU 43 HA GLU 43 -13.454 0.435 2.322 300 1HB GLU 43 1HB GLU 43 -11.416 0.370 0.842 301 2HB GLU 43 2HB GLU 43 -12.047 -1.020 -0.038 302 1HG GLU 43 1HG GLU 43 -14.002 0.450 -0.809 303 2HG GLU 43 2HG GLU 43 -13.352 1.792 0.124 304 HE2 GLU 43 HE2 GLU 43 -10.892 2.634 -2.134 305 H GLY 44 H GLY 44 -15.423 0.328 1.647 306 1HA GLY 44 1HA GLY 44 -16.875 -2.365 1.572 307 2HA GLY 44 2HA GLY 44 -17.619 -0.805 1.836 308 H LEU 45 H LEU 45 -16.636 -3.084 -0.541 309 HA LEU 45 HA LEU 45 -18.374 -1.753 -2.615 310 1HB LEU 45 1HB LEU 45 -16.796 -1.631 -4.367 311 2HB LEU 45 2HB LEU 45 -16.132 -0.717 -3.050 312 HG LEU 45 HG LEU 45 -15.154 -3.487 -3.996 313 1HD1 LEU 45 3HD1 LEU 45 -14.707 -1.687 -5.649 314 2HD1 LEU 45 1HD1 LEU 45 -13.916 -0.692 -4.403 315 3HD1 LEU 45 2HD1 LEU 45 -13.193 -2.238 -4.912 316 1HD2 LEU 45 1HD2 LEU 45 -13.891 -1.649 -1.855 317 2HD2 LEU 45 2HD2 LEU 45 -14.567 -3.274 -1.588 318 3HD2 LEU 45 3HD2 LEU 45 -13.107 -3.081 -2.564 319 H SER 46 H SER 46 -19.522 -3.257 -3.539 320 HA SER 46 HA SER 46 -18.803 -6.230 -3.332 321 1HB SER 46 1HB SER 46 -21.048 -5.461 -2.483 322 2HB SER 46 2HB SER 46 -21.465 -4.830 -4.080 323 HG SER 46 HG SER 46 -22.244 -6.916 -3.727 324 H PHE 47 H PHE 47 -20.428 -4.299 -5.857 325 HA PHE 47 HA PHE 47 -18.901 -5.826 -8.034 326 1HB PHE 47 1HB PHE 47 -21.441 -5.701 -8.080 327 2HB PHE 47 2HB PHE 47 -21.374 -3.964 -8.204 328 HD1 PHE 47 HD1 PHE 47 -20.570 -7.176 -9.982 329 HD2 PHE 47 HD2 PHE 47 -20.896 -2.903 -10.394 330 HE1 PHE 47 HE1 PHE 47 -20.439 -7.390 -12.430 331 HE2 PHE 47 HE2 PHE 47 -20.751 -3.137 -12.836 332 HZ PHE 47 HZ PHE 47 -20.523 -5.375 -13.860 333 H ALA 48 H ALA 48 -19.946 -2.438 -7.676 334 HA ALA 48 HA ALA 48 -18.982 -0.335 -8.282 335 1HB ALA 48 1HB ALA 48 -17.158 -0.929 -6.618 336 2HB ALA 48 2HB ALA 48 -16.237 -1.771 -7.888 337 3HB ALA 48 3HB ALA 48 -16.508 -0.020 -7.991 338 HXT ALA 48 HO ALA 48 -18.914 -0.693 -11.670 No H/Q in entry = 338 Start of MODEL 21 Raw file had 348 H/Q atoms Start of MODEL 21 1 1H GLU 1 3H GLU 1 8.292 6.657 13.095 2 2H GLU 1 1H GLU 1 7.679 6.762 14.625 3 3H GLU 1 2H GLU 1 6.840 5.955 13.452 4 HA GLU 1 HA GLU 1 6.472 8.022 12.187 5 1HB GLU 1 1HB GLU 1 4.895 9.073 13.802 6 2HB GLU 1 2HB GLU 1 4.720 7.343 13.686 7 1HG GLU 1 1HG GLU 1 5.926 7.074 15.932 8 2HG GLU 1 2HG GLU 1 6.031 8.823 16.066 9 HE2 GLU 1 HE2 GLU 1 2.629 6.853 16.848 10 H ASP 2 H ASP 2 8.554 8.830 11.744 11 HA ASP 2 HA ASP 2 9.124 11.469 13.153 12 1HB ASP 2 1HB ASP 2 11.314 9.327 12.639 13 2HB ASP 2 2HB ASP 2 11.656 11.020 12.922 14 HD2 ASP 2 HD2 ASP 2 10.708 8.132 14.239 15 H ASN 3 H ASN 3 11.186 9.995 10.679 16 HA ASN 3 HA ASN 3 9.932 11.788 8.536 17 1HB ASN 3 1HB ASN 3 12.597 10.190 8.615 18 2HB ASN 3 2HB ASN 3 12.084 11.098 7.214 19 1HD2 ASN 3 1HD2 ASN 3 14.069 13.190 10.011 20 2HD2 ASN 3 2HD2 ASN 3 13.868 11.367 10.051 21 H CYS 4 H CYS 4 9.371 9.023 9.524 22 HA CYS 4 HA CYS 4 7.772 8.112 7.219 23 1HB CYS 4 1HB CYS 4 8.450 6.009 6.960 24 2HB CYS 4 2HB CYS 4 9.619 6.915 6.200 25 H ILE 5 H ILE 5 6.567 6.061 7.713 26 HA ILE 5 HA ILE 5 5.972 5.957 10.791 27 HB ILE 5 HB ILE 5 3.816 5.285 8.677 28 1HG1 ILE 5 1HG1 ILE 5 4.133 7.748 10.397 29 2HG1 ILE 5 2HG1 ILE 5 4.485 7.687 8.676 30 1HG2 ILE 5 3HG2 ILE 5 3.574 4.011 10.826 31 2HG2 ILE 5 1HG2 ILE 5 3.585 5.538 11.748 32 3HG2 ILE 5 2HG2 ILE 5 2.290 5.154 10.599 33 1HD1 ILE 5 3HD1 ILE 5 1.750 7.144 9.876 34 2HD1 ILE 5 1HD1 ILE 5 2.270 8.663 9.141 35 3HD1 ILE 5 2HD1 ILE 5 2.182 7.187 8.135 36 H ALA 6 H ALA 6 7.342 4.284 11.252 37 HA ALA 6 HA ALA 6 7.683 1.963 9.322 38 1HB ALA 6 2HB ALA 6 9.679 2.896 10.596 39 2HB ALA 6 3HB ALA 6 8.915 2.490 12.159 40 3HB ALA 6 1HB ALA 6 9.435 1.200 11.054 41 H GLU 7 H GLU 7 5.311 2.531 11.054 42 HA GLU 7 HA GLU 7 4.800 -0.026 12.620 43 1HB GLU 7 1HB GLU 7 3.455 2.726 12.560 44 2HB GLU 7 2HB GLU 7 2.960 1.464 13.657 45 1HG GLU 7 1HG GLU 7 5.088 1.506 14.883 46 2HG GLU 7 2HG GLU 7 5.803 2.632 13.735 47 HE1 GLU 7 HE2 GLU 7 3.244 3.914 16.570 48 H ASP 8 H ASP 8 2.975 -0.836 13.042 49 HA ASP 8 HA ASP 8 0.900 -1.171 10.798 50 1HB ASP 8 1HB ASP 8 1.057 -3.145 13.063 51 2HB ASP 8 2HB ASP 8 0.311 -3.293 11.490 52 HD2 ASP 8 HD2 ASP 8 2.441 -4.638 13.073 53 H TYR 9 H TYR 9 -0.800 -0.361 11.441 54 HA TYR 9 HA TYR 9 -2.355 1.235 12.442 55 1HB TYR 9 1HB TYR 9 -1.663 -0.358 15.038 56 2HB TYR 9 2HB TYR 9 -2.961 0.785 14.896 57 HD1 TYR 9 HD2 TYR 9 -4.762 0.409 12.964 58 HD2 TYR 9 HD1 TYR 9 -2.180 -2.679 14.491 59 HE1 TYR 9 HE2 TYR 9 -6.304 -1.306 12.124 60 HE2 TYR 9 HE1 TYR 9 -3.743 -4.382 13.665 61 HH TYR 9 HH TYR 9 -6.715 -3.477 11.918 62 H GLY 10 H GLY 10 0.491 2.031 12.239 63 1HA GLY 10 1HA GLY 10 1.008 4.056 14.421 64 2HA GLY 10 2HA GLY 10 1.855 4.041 12.971 65 H LYS 11 H LYS 11 0.746 6.038 14.141 66 HA LYS 11 HA LYS 11 -1.821 6.905 12.792 67 1HB LYS 11 1HB LYS 11 -1.203 9.319 13.768 68 2HB LYS 11 2HB LYS 11 -1.920 8.059 14.661 69 1HG LYS 11 1HG LYS 11 1.126 8.566 14.767 70 2HG LYS 11 2HG LYS 11 0.019 9.561 15.685 71 1HD LYS 11 1HD LYS 11 0.327 6.514 16.057 72 2HD LYS 11 2HD LYS 11 1.081 7.760 17.036 73 1HE LYS 11 1HE LYS 11 -1.193 8.605 17.773 74 2HE LYS 11 2HE LYS 11 -1.972 7.329 16.826 75 1HZ LYS 11 1HZ LYS 11 -1.704 6.714 19.129 76 2HZ LYS 11 2HZ LYS 11 -0.083 6.912 19.072 77 H CYS 12 H CYS 12 -1.930 7.552 11.044 78 HA CYS 12 HA CYS 12 0.190 9.043 9.377 79 1HB CYS 12 1HB CYS 12 -0.615 7.684 7.334 80 2HB CYS 12 2HB CYS 12 0.129 6.672 8.547 81 H THR 13 H THR 13 -0.875 9.841 7.344 82 HA THR 13 HA THR 13 -3.845 10.506 7.611 83 HB THR 13 HB THR 13 -3.844 12.762 7.674 84 HG1 THR 13 HG1 THR 13 -2.802 12.996 5.685 85 1HG2 THR 13 2HG2 THR 13 -2.220 12.428 9.664 86 2HG2 THR 13 3HG2 THR 13 -0.842 12.646 8.546 87 3HG2 THR 13 1HG2 THR 13 -1.953 13.992 8.855 88 H TRP 14 H TRP 14 -4.757 10.983 5.731 89 HA TRP 14 HA TRP 14 -3.399 10.079 3.118 90 1HB TRP 14 1HB TRP 14 -6.338 10.804 3.705 91 2HB TRP 14 2HB TRP 14 -5.712 10.431 2.113 92 HD1 TRP 14 HD1 TRP 14 -3.767 7.839 3.598 93 HE1 TRP 14 HE1 TRP 14 -4.953 5.515 3.872 94 HE3 TRP 14 HE3 TRP 14 -8.558 9.576 3.151 95 HZ2 TRP 14 HZ2 TRP 14 -7.686 4.694 3.847 96 HZ3 TRP 14 HZ3 TRP 14 -10.421 7.955 3.275 97 HH2 TRP 14 HH2 TRP 14 -9.992 5.554 3.616 98 H GLY 15 H GLY 15 -2.041 11.575 2.707 99 1HA GLY 15 1HA GLY 15 -1.407 13.748 1.580 100 2HA GLY 15 2HA GLY 15 -2.758 14.551 2.383 101 H GLY 16 H GLY 16 0.018 12.521 3.197 102 1HA GLY 16 1HA GLY 16 1.187 14.183 5.484 103 2HA GLY 16 2HA GLY 16 0.157 12.875 5.964 104 H THR 17 H THR 17 2.058 12.231 6.916 105 HA THR 17 HA THR 17 4.076 10.683 5.261 106 HB THR 17 HB THR 17 3.735 9.802 8.189 107 HG1 THR 17 HG1 THR 17 5.056 11.578 8.772 108 1HG2 THR 17 2HG2 THR 17 5.496 8.748 6.742 109 2HG2 THR 17 3HG2 THR 17 6.249 10.321 6.449 110 3HG2 THR 17 1HG2 THR 17 6.197 9.633 8.088 111 H LYS 18 H LYS 18 3.980 8.657 4.844 112 HA LYS 18 HA LYS 18 1.633 6.770 5.546 113 1HB LYS 18 1HB LYS 18 3.222 6.232 3.058 114 2HB LYS 18 2HB LYS 18 1.640 5.724 3.498 115 1HG LYS 18 1HG LYS 18 2.317 8.539 2.477 116 2HG LYS 18 2HG LYS 18 1.605 7.233 1.545 117 1HD LYS 18 1HD LYS 18 -0.463 7.263 2.997 118 2HD LYS 18 2HD LYS 18 0.260 8.494 4.017 119 1HE LYS 18 1HE LYS 18 -1.251 9.662 2.588 120 2HE LYS 18 2HE LYS 18 0.358 10.101 2.038 121 1HZ LYS 18 1HZ LYS 18 0.115 8.499 0.235 122 2HZ LYS 18 2HZ LYS 18 -1.085 9.609 0.203 123 H CYS 19 H CYS 19 2.558 4.596 5.040 124 HA CYS 19 HA CYS 19 4.605 4.350 7.223 125 1HB CYS 19 1HB CYS 19 2.741 2.304 6.017 126 2HB CYS 19 2HB CYS 19 4.228 1.674 6.753 127 H CYS 20 H CYS 20 6.354 3.476 7.184 128 HA CYS 20 HA CYS 20 8.172 4.652 5.784 129 1HB CYS 20 1HB CYS 20 8.377 3.416 7.999 130 2HB CYS 20 2HB CYS 20 8.918 1.975 7.155 131 H ARG 21 H ARG 21 7.554 1.217 5.202 132 HA ARG 21 HA ARG 21 9.555 1.079 2.859 133 1HB ARG 21 1HB ARG 21 8.138 -1.148 4.529 134 2HB ARG 21 2HB ARG 21 8.942 -1.510 3.031 135 1HG ARG 21 1HG ARG 21 10.509 -2.106 4.618 136 2HG ARG 21 2HG ARG 21 11.123 -0.661 3.855 137 1HD ARG 21 1HD ARG 21 11.632 -0.607 6.233 138 2HD ARG 21 2HD ARG 21 10.511 0.706 5.892 139 1HH1 ARG 21 2HH2 ARG 21 11.379 0.191 8.355 140 2HH1 ARG 21 1HH2 ARG 21 10.559 -0.252 9.935 141 1HH2 ARG 21 1HH1 ARG 21 7.975 -1.919 8.368 142 2HH2 ARG 21 2HH1 ARG 21 8.748 -1.375 9.941 143 H GLY 22 H GLY 22 7.209 2.369 2.754 144 1HA GLY 22 1HA GLY 22 5.649 3.046 0.915 145 2HA GLY 22 2HA GLY 22 6.245 1.706 -0.027 146 H ARG 23 H ARG 23 4.661 2.034 2.985 147 HA ARG 23 HA ARG 23 2.694 -0.209 2.335 148 1HB ARG 23 1HB ARG 23 3.967 0.828 4.886 149 2HB ARG 23 2HB ARG 23 2.510 -0.127 5.016 150 1HG ARG 23 1HG ARG 23 5.257 -0.923 3.936 151 2HG ARG 23 2HG ARG 23 4.494 -1.457 5.417 152 1HD ARG 23 1HD ARG 23 3.641 -2.228 2.544 153 2HD ARG 23 2HD ARG 23 4.481 -3.252 3.696 154 1HH1 ARG 23 2HH2 ARG 23 2.564 -4.111 2.001 155 2HH1 ARG 23 1HH2 ARG 23 0.935 -4.926 2.219 156 1HH2 ARG 23 1HH1 ARG 23 0.368 -3.453 5.283 157 2HH2 ARG 23 2HH1 ARG 23 -0.228 -4.575 3.959 158 HA PRO 24 HA PRO 24 -0.539 2.998 2.393 159 1HB PRO 24 1HB PRO 24 -2.770 1.420 1.916 160 2HB PRO 24 2HB PRO 24 -1.487 1.630 0.717 161 1HG PRO 24 1HG PRO 24 -1.835 -0.699 2.679 162 2HG PRO 24 2HG PRO 24 -1.582 -0.787 0.918 163 1HD PRO 24 1HD PRO 24 0.509 -1.032 2.718 164 2HD PRO 24 2HD PRO 24 0.745 -0.262 1.119 165 H CYS 25 H CYS 25 -2.707 3.383 3.336 166 HA CYS 25 HA CYS 25 -2.828 2.595 6.300 167 1HB CYS 25 1HB CYS 25 -2.481 5.306 5.074 168 2HB CYS 25 2HB CYS 25 -3.819 5.216 6.261 169 H ARG 26 H ARG 26 -4.768 2.590 7.198 170 HA ARG 26 HA ARG 26 -7.295 2.918 5.588 171 1HB ARG 26 1HB ARG 26 -6.842 0.411 5.685 172 2HB ARG 26 2HB ARG 26 -6.807 0.483 7.435 173 1HG ARG 26 1HG ARG 26 -8.950 -0.371 6.727 174 2HG ARG 26 2HG ARG 26 -9.221 1.196 7.477 175 1HD ARG 26 1HD ARG 26 -9.437 2.272 5.196 176 2HD ARG 26 2HD ARG 26 -9.089 0.718 4.416 177 1HH1 ARG 26 2HH2 ARG 26 -10.671 2.286 3.319 178 2HH1 ARG 26 1HH2 ARG 26 -12.438 2.220 2.831 179 1HH2 ARG 26 1HH1 ARG 26 -13.328 0.220 5.491 180 2HH2 ARG 26 2HH1 ARG 26 -13.840 1.127 3.980 181 H CYS 27 H CYS 27 -8.448 4.363 6.713 182 HA CYS 27 HA CYS 27 -7.192 5.477 9.040 183 1HB CYS 27 1HB CYS 27 -9.974 6.283 7.969 184 2HB CYS 27 2HB CYS 27 -8.929 7.241 8.957 185 H SER 28 H SER 28 -8.360 6.187 10.997 186 HA SER 28 HA SER 28 -9.420 3.867 12.544 187 1HB SER 28 1HB SER 28 -7.681 5.881 13.172 188 2HB SER 28 2HB SER 28 -9.147 6.766 13.583 189 HG SER 28 HG SER 28 -8.260 5.602 15.297 190 H MET 29 H MET 29 -10.846 4.903 14.318 191 HA MET 29 HA MET 29 -13.756 4.902 13.423 192 1HB MET 29 1HB MET 29 -12.212 5.004 16.111 193 2HB MET 29 2HB MET 29 -13.828 5.581 16.084 194 1HG MET 29 1HG MET 29 -13.839 3.218 16.766 195 2HG MET 29 2HG MET 29 -14.685 3.369 15.223 196 1HE MET 29 3HE MET 29 -11.656 1.857 17.170 197 2HE MET 29 2HE MET 29 -10.518 1.362 15.883 198 3HE MET 29 1HE MET 29 -10.720 3.094 16.273 199 H ILE 30 H ILE 30 -11.517 7.252 13.731 200 HA ILE 30 HA ILE 30 -13.374 9.533 13.396 201 HB ILE 30 HB ILE 30 -10.879 9.831 15.216 202 1HG1 ILE 30 1HG1 ILE 30 -13.869 10.314 15.885 203 2HG1 ILE 30 2HG1 ILE 30 -12.990 8.870 16.347 204 1HG2 ILE 30 1HG2 ILE 30 -11.253 11.779 13.584 205 2HG2 ILE 30 2HG2 ILE 30 -12.915 11.959 14.183 206 3HG2 ILE 30 3HG2 ILE 30 -11.528 12.275 15.254 207 1HD1 ILE 30 1HD1 ILE 30 -11.376 10.226 17.736 208 2HD1 ILE 30 2HD1 ILE 30 -12.318 11.695 17.362 209 3HD1 ILE 30 3HD1 ILE 30 -13.068 10.366 18.270 210 H GLY 31 H GLY 31 -12.906 8.834 11.585 211 1HA GLY 31 2HA GLY 31 -10.836 7.861 9.981 212 2HA GLY 31 1HA GLY 31 -12.081 8.811 9.215 213 H THR 32 H THR 32 -11.215 11.070 10.835 214 HA THR 32 HA THR 32 -8.797 12.045 9.110 215 HB THR 32 HB THR 32 -8.702 14.137 10.264 216 HG1 THR 32 HG1 THR 32 -9.951 13.589 12.125 217 1HG2 THR 32 1HG2 THR 32 -9.965 14.019 8.066 218 2HG2 THR 32 2HG2 THR 32 -11.484 13.660 8.928 219 3HG2 THR 32 3HG2 THR 32 -10.699 15.247 9.120 220 H ASN 33 H ASN 33 -7.056 11.841 9.976 221 HA ASN 33 HA ASN 33 -5.130 11.255 11.406 222 1HB ASN 33 1HB ASN 33 -7.153 10.824 13.749 223 2HB ASN 33 2HB ASN 33 -5.517 10.347 13.806 224 1HD2 ASN 33 1HD2 ASN 33 -6.324 14.278 14.480 225 2HD2 ASN 33 2HD2 ASN 33 -7.625 13.035 14.120 226 H CYS 34 H CYS 34 -5.512 9.747 9.659 227 HA CYS 34 HA CYS 34 -6.793 7.114 9.969 228 1HB CYS 34 1HB CYS 34 -4.483 7.880 8.100 229 2HB CYS 34 2HB CYS 34 -5.500 6.472 7.909 230 H GLU 35 H GLU 35 -5.509 5.027 9.747 231 HA GLU 35 HA GLU 35 -2.788 5.104 11.211 232 1HB GLU 35 1HB GLU 35 -4.374 2.604 11.789 233 2HB GLU 35 2HB GLU 35 -3.134 3.392 12.671 234 1HG GLU 35 1HG GLU 35 -4.617 5.156 13.556 235 2HG GLU 35 2HG GLU 35 -5.989 4.472 12.684 236 HE2 GLU 35 HE2 GLU 35 -6.590 1.912 14.892 237 H CYS 36 H CYS 36 -1.763 2.925 11.060 238 HA CYS 36 HA CYS 36 -1.347 2.446 8.058 239 1HB CYS 36 1HB CYS 36 0.498 2.176 10.548 240 2HB CYS 36 2HB CYS 36 0.892 1.190 9.242 241 H THR 37 H THR 37 -0.892 0.338 7.230 242 HA THR 37 HA THR 37 -2.887 -1.693 8.290 243 HB THR 37 HB THR 37 -2.696 -2.741 6.036 244 HG1 THR 37 HG1 THR 37 -1.692 -1.448 4.420 245 1HG2 THR 37 2HG2 THR 37 -4.488 -1.016 6.479 246 2HG2 THR 37 3HG2 THR 37 -3.379 0.285 5.981 247 3HG2 THR 37 1HG2 THR 37 -3.923 -0.922 4.795 248 HA PRO 38 HA PRO 38 0.623 -4.562 9.558 249 1HB PRO 38 1HB PRO 38 -1.788 -6.465 9.637 250 2HB PRO 38 2HB PRO 38 -0.517 -6.245 10.852 251 1HG PRO 38 1HG PRO 38 -3.035 -5.201 11.185 252 2HG PRO 38 2HG PRO 38 -1.610 -4.322 11.766 253 1HD PRO 38 1HD PRO 38 -3.262 -3.767 9.277 254 2HD PRO 38 2HD PRO 38 -2.428 -2.628 10.338 255 H ARG 39 H ARG 39 1.580 -6.422 8.821 256 HA ARG 39 HA ARG 39 0.543 -7.782 6.302 257 1HB ARG 39 1HB ARG 39 2.766 -7.702 5.197 258 2HB ARG 39 2HB ARG 39 1.998 -6.148 5.312 259 1HG ARG 39 1HG ARG 39 3.526 -5.409 7.114 260 2HG ARG 39 2HG ARG 39 4.290 -6.999 7.194 261 1HD ARG 39 1HD ARG 39 5.175 -6.792 4.892 262 2HD ARG 39 2HD ARG 39 4.278 -5.289 4.632 263 1HH1 ARG 39 2HH2 ARG 39 6.287 -5.203 3.448 264 2HH1 ARG 39 1HH2 ARG 39 7.833 -4.215 3.492 265 1HH2 ARG 39 1HH1 ARG 39 7.753 -3.828 6.912 266 2HH2 ARG 39 2HH1 ARG 39 8.604 -3.490 5.322 267 H LEU 40 H LEU 40 0.644 -9.819 6.571 268 HA LEU 40 HA LEU 40 0.843 -11.976 7.592 269 1HB LEU 40 1HB LEU 40 2.955 -12.916 7.007 270 2HB LEU 40 2HB LEU 40 2.642 -11.752 5.798 271 HG LEU 40 HG LEU 40 4.430 -10.713 8.008 272 1HD1 LEU 40 1HD1 LEU 40 5.190 -13.089 7.993 273 2HD1 LEU 40 2HD1 LEU 40 5.473 -13.008 6.239 274 3HD1 LEU 40 3HD1 LEU 40 6.441 -12.007 7.353 275 1HD2 LEU 40 2HD2 LEU 40 4.108 -9.443 5.851 276 2HD2 LEU 40 3HD2 LEU 40 5.805 -9.867 6.117 277 3HD2 LEU 40 1HD2 LEU 40 4.829 -10.789 4.945 278 H ILE 41 H ILE 41 3.064 -13.078 9.051 279 HA ILE 41 HA ILE 41 3.859 -13.519 11.221 280 HB ILE 41 HB ILE 41 2.928 -10.645 12.060 281 1HG1 ILE 41 1HG1 ILE 41 4.560 -10.373 10.256 282 2HG1 ILE 41 2HG1 ILE 41 5.272 -9.926 11.772 283 1HG2 ILE 41 1HG2 ILE 41 4.906 -12.634 13.390 284 2HG2 ILE 41 2HG2 ILE 41 4.630 -10.955 13.912 285 3HG2 ILE 41 3HG2 ILE 41 3.325 -12.141 14.029 286 1HD1 ILE 41 2HD1 ILE 41 5.860 -12.578 10.287 287 2HD1 ILE 41 3HD1 ILE 41 6.899 -11.137 10.329 288 3HD1 ILE 41 1HD1 ILE 41 6.620 -12.068 11.817 289 H MET 42 H MET 42 2.708 -14.993 12.189 290 HA MET 42 HA MET 42 0.099 -14.269 13.664 291 1HB MET 42 1HB MET 42 -0.646 -16.566 13.495 292 2HB MET 42 2HB MET 42 -0.356 -15.963 11.890 293 1HG MET 42 1HG MET 42 1.781 -17.297 11.753 294 2HG MET 42 2HG MET 42 1.538 -17.877 13.408 295 1HE MET 42 1HE MET 42 -1.105 -18.950 14.052 296 2HE MET 42 3HE MET 42 -1.257 -20.493 13.161 297 3HE MET 42 2HE MET 42 0.296 -20.060 13.936 298 H GLU 43 H GLU 43 -0.173 -15.483 15.661 299 HA GLU 43 HA GLU 43 2.188 -15.116 17.420 300 1HB GLU 43 1HB GLU 43 -0.611 -16.310 18.021 301 2HB GLU 43 2HB GLU 43 0.612 -15.997 19.240 302 1HG GLU 43 1HG GLU 43 0.613 -13.534 18.671 303 2HG GLU 43 2HG GLU 43 -0.658 -13.804 17.484 304 HE1 GLU 43 HE2 GLU 43 -3.225 -14.140 19.768 305 H GLY 44 H GLY 44 3.381 -16.556 18.469 306 1HA GLY 44 1HA GLY 44 4.240 -18.743 19.173 307 2HA GLY 44 2HA GLY 44 3.108 -19.575 18.125 308 H LEU 45 H LEU 45 3.784 -20.080 16.078 309 HA LEU 45 HA LEU 45 6.620 -19.354 15.164 310 1HB LEU 45 1HB LEU 45 4.616 -21.406 14.043 311 2HB LEU 45 2HB LEU 45 6.177 -21.055 13.328 312 HG LEU 45 HG LEU 45 5.805 -22.220 16.150 313 1HD1 LEU 45 3HD1 LEU 45 5.035 -23.811 14.381 314 2HD1 LEU 45 1HD1 LEU 45 6.583 -23.644 13.519 315 3HD1 LEU 45 2HD1 LEU 45 6.531 -24.390 15.137 316 1HD2 LEU 45 2HD2 LEU 45 8.387 -21.888 14.472 317 2HD2 LEU 45 3HD2 LEU 45 7.992 -21.013 15.972 318 3HD2 LEU 45 1HD2 LEU 45 8.265 -22.761 16.020 319 H SER 46 H SER 46 6.749 -17.633 13.922 320 HA SER 46 HA SER 46 4.356 -16.202 12.912 321 1HB SER 46 1HB SER 46 7.378 -15.577 12.608 322 2HB SER 46 2HB SER 46 6.070 -14.492 12.129 323 HG SER 46 HG SER 46 6.469 -15.547 14.729 324 H PHE 47 H PHE 47 3.393 -16.564 11.100 325 HA PHE 47 HA PHE 47 4.899 -17.297 8.528 326 1HB PHE 47 1HB PHE 47 2.329 -18.692 9.538 327 2HB PHE 47 2HB PHE 47 3.049 -18.921 7.969 328 HD1 PHE 47 HD2 PHE 47 5.772 -19.601 8.130 329 HD2 PHE 47 HD1 PHE 47 2.728 -20.467 11.052 330 HE1 PHE 47 HE2 PHE 47 7.086 -21.511 8.952 331 HE2 PHE 47 HE1 PHE 47 4.043 -22.388 11.835 332 HZ PHE 47 HZ PHE 47 6.226 -22.908 10.803 333 H ALA 48 H ALA 48 1.443 -16.916 9.331 334 HA ALA 48 HA ALA 48 1.273 -14.238 7.916 335 1HB ALA 48 2HB ALA 48 -0.236 -16.724 6.822 336 2HB ALA 48 3HB ALA 48 -0.450 -15.045 6.265 337 3HB ALA 48 1HB ALA 48 1.098 -15.870 6.008 338 HXT ALA 48 HO ALA 48 -1.188 -13.622 10.167 No H/Q in entry = 338 Start of MODEL 22 Raw file had 348 H/Q atoms Start of MODEL 22 1 1H GLU 1 2H GLU 1 9.435 16.591 14.054 2 2H GLU 1 3H GLU 1 9.608 15.094 14.732 3 3H GLU 1 1H GLU 1 10.823 16.206 14.862 4 HA GLU 1 HA GLU 1 11.220 16.166 12.460 5 1HB GLU 1 1HB GLU 1 12.495 14.645 14.029 6 2HB GLU 1 2HB GLU 1 11.240 13.428 13.928 7 1HG GLU 1 1HG GLU 1 13.118 12.732 12.574 8 2HG GLU 1 2HG GLU 1 11.764 13.029 11.506 9 HE2 GLU 1 HE2 GLU 1 13.280 15.563 9.727 10 H ASP 2 H ASP 2 9.346 13.210 13.093 11 HA ASP 2 HA ASP 2 7.670 12.024 11.859 12 1HB ASP 2 1HB ASP 2 6.844 14.856 10.845 13 2HB ASP 2 2HB ASP 2 5.971 13.381 10.513 14 HD2 ASP 2 HD2 ASP 2 6.794 15.659 12.793 15 H ASN 3 H ASN 3 9.134 10.913 10.655 16 HA ASN 3 HA ASN 3 10.037 11.947 7.919 17 1HB ASN 3 1HB ASN 3 11.768 11.344 9.704 18 2HB ASN 3 2HB ASN 3 11.194 9.697 9.657 19 1HD2 ASN 3 1HD2 ASN 3 13.732 11.013 6.717 20 2HD2 ASN 3 2HD2 ASN 3 13.080 12.118 8.029 21 H CYS 4 H CYS 4 9.624 9.003 9.078 22 HA CYS 4 HA CYS 4 7.356 8.152 7.090 23 1HB CYS 4 1HB CYS 4 8.130 6.070 6.941 24 2HB CYS 4 2HB CYS 4 9.252 7.037 6.132 25 H ILE 5 H ILE 5 6.422 5.975 7.739 26 HA ILE 5 HA ILE 5 5.772 6.009 10.792 27 HB ILE 5 HB ILE 5 3.742 4.769 8.830 28 1HG1 ILE 5 1HG1 ILE 5 3.552 7.505 10.111 29 2HG1 ILE 5 2HG1 ILE 5 4.015 7.295 8.448 30 1HG2 ILE 5 2HG2 ILE 5 3.718 3.921 11.206 31 2HG2 ILE 5 3HG2 ILE 5 3.441 5.587 11.786 32 3HG2 ILE 5 1HG2 ILE 5 2.255 4.758 10.766 33 1HD1 ILE 5 1HD1 ILE 5 1.339 6.319 9.527 34 2HD1 ILE 5 2HD1 ILE 5 1.645 7.765 8.542 35 3HD1 ILE 5 3HD1 ILE 5 1.902 6.146 7.857 36 H ALA 6 H ALA 6 7.241 4.471 11.405 37 HA ALA 6 HA ALA 6 7.882 2.144 9.562 38 1HB ALA 6 2HB ALA 6 9.722 3.258 10.971 39 2HB ALA 6 3HB ALA 6 8.891 2.769 12.474 40 3HB ALA 6 1HB ALA 6 9.587 1.540 11.390 41 H GLU 7 H GLU 7 5.375 2.601 11.216 42 HA GLU 7 HA GLU 7 4.887 -0.166 12.432 43 1HB GLU 7 1HB GLU 7 3.820 2.612 13.237 44 2HB GLU 7 2HB GLU 7 3.247 1.129 13.967 45 1HG GLU 7 1HG GLU 7 5.554 0.610 14.845 46 2HG GLU 7 2HG GLU 7 6.159 2.111 14.145 47 HE1 GLU 7 HE2 GLU 7 3.918 2.106 17.505 48 H ASP 8 H ASP 8 3.422 -1.415 12.104 49 HA ASP 8 HA ASP 8 1.153 -0.804 10.198 50 1HB ASP 8 1HB ASP 8 0.259 -3.126 11.020 51 2HB ASP 8 2HB ASP 8 1.561 -2.957 9.852 52 HD1 ASP 8 HD2 ASP 8 0.799 -3.717 13.051 53 H TYR 9 H TYR 9 -0.562 -0.191 10.885 54 HA TYR 9 HA TYR 9 -2.188 1.103 12.160 55 1HB TYR 9 1HB TYR 9 -1.622 -1.031 14.363 56 2HB TYR 9 2HB TYR 9 -3.010 0.016 14.275 57 HD1 TYR 9 HD2 TYR 9 -4.529 -0.125 12.097 58 HD2 TYR 9 HD1 TYR 9 -1.650 -3.160 13.105 59 HE1 TYR 9 HE2 TYR 9 -5.562 -1.657 10.476 60 HE2 TYR 9 HE1 TYR 9 -2.691 -4.676 11.486 61 HH TYR 9 HH TYR 9 -5.487 -3.655 9.523 62 H GLY 10 H GLY 10 0.392 2.065 12.085 63 1HA GLY 10 1HA GLY 10 1.182 3.562 14.583 64 2HA GLY 10 2HA GLY 10 1.678 3.861 12.967 65 H LYS 11 H LYS 11 1.301 6.008 13.772 66 HA LYS 11 HA LYS 11 -1.593 6.998 13.217 67 1HB LYS 11 1HB LYS 11 -0.726 9.342 13.743 68 2HB LYS 11 2HB LYS 11 -0.961 8.227 15.029 69 1HG LYS 11 1HG LYS 11 1.561 7.908 15.239 70 2HG LYS 11 2HG LYS 11 1.808 8.919 13.814 71 1HD LYS 11 1HD LYS 11 0.757 10.882 15.028 72 2HD LYS 11 2HD LYS 11 0.535 9.871 16.461 73 1HE LYS 11 1HE LYS 11 3.050 9.531 16.616 74 2HE LYS 11 2HE LYS 11 3.278 10.523 15.168 75 1HZ LYS 11 1HZ LYS 11 2.308 12.390 16.331 76 2HZ LYS 11 2HZ LYS 11 3.599 11.808 17.148 77 H CYS 12 H CYS 12 -2.004 7.864 11.506 78 HA CYS 12 HA CYS 12 0.016 8.813 9.408 79 1HB CYS 12 1HB CYS 12 -0.779 7.451 7.599 80 2HB CYS 12 2HB CYS 12 -0.718 6.290 8.895 81 H THR 13 H THR 13 -1.219 9.534 7.457 82 HA THR 13 HA THR 13 -3.989 10.627 7.967 83 HB THR 13 HB THR 13 -2.939 12.942 6.770 84 HG1 THR 13 HG1 THR 13 -1.292 12.176 8.978 85 1HG2 THR 13 3HG2 THR 13 -4.707 12.890 8.542 86 2HG2 THR 13 1HG2 THR 13 -3.484 12.499 9.782 87 3HG2 THR 13 2HG2 THR 13 -3.442 14.071 8.946 88 H TRP 14 H TRP 14 -5.042 11.161 6.206 89 HA TRP 14 HA TRP 14 -4.126 10.011 3.491 90 1HB TRP 14 1HB TRP 14 -6.942 10.824 4.435 91 2HB TRP 14 2HB TRP 14 -6.528 10.467 2.771 92 HD1 TRP 14 HD1 TRP 14 -4.571 7.784 4.641 93 HE1 TRP 14 HE1 TRP 14 -5.887 5.542 4.781 94 HE3 TRP 14 HE3 TRP 14 -9.171 9.662 3.303 95 HZ2 TRP 14 HZ2 TRP 14 -8.604 4.797 4.340 96 HZ3 TRP 14 HZ3 TRP 14 -11.091 8.108 3.208 97 HH2 TRP 14 HH2 TRP 14 -10.812 5.715 3.719 98 H GLY 15 H GLY 15 -2.846 11.451 2.837 99 1HA GLY 15 1HA GLY 15 -2.089 13.612 1.821 100 2HA GLY 15 2HA GLY 15 -3.431 14.466 2.630 101 H GLY 16 H GLY 16 -0.704 12.325 3.325 102 1HA GLY 16 2HA GLY 16 -0.023 13.558 6.104 103 2HA GLY 16 1HA GLY 16 -0.692 12.031 5.920 104 H THR 17 H THR 17 1.126 11.496 7.087 105 HA THR 17 HA THR 17 3.464 10.533 5.354 106 HB THR 17 HB THR 17 3.117 9.542 8.254 107 HG1 THR 17 HG1 THR 17 2.977 11.839 8.259 108 1HG2 THR 17 2HG2 THR 17 4.996 8.566 6.839 109 2HG2 THR 17 3HG2 THR 17 5.652 10.173 6.546 110 3HG2 THR 17 1HG2 THR 17 5.627 9.493 8.187 111 H LYS 18 H LYS 18 3.702 8.423 4.958 112 HA LYS 18 HA LYS 18 1.490 6.339 5.524 113 1HB LYS 18 1HB LYS 18 3.208 5.976 3.082 114 2HB LYS 18 2HB LYS 18 1.705 5.264 3.480 115 1HG LYS 18 1HG LYS 18 1.929 8.191 2.566 116 2HG LYS 18 2HG LYS 18 1.549 6.822 1.533 117 1HD LYS 18 1HD LYS 18 -0.513 6.316 2.838 118 2HD LYS 18 2HD LYS 18 -0.161 7.625 3.974 119 1HE LYS 18 1HE LYS 18 -0.384 9.333 2.144 120 2HE LYS 18 2HE LYS 18 -0.659 8.053 0.949 121 1HZ LYS 18 1HZ LYS 18 -2.377 8.553 3.316 122 2HZ LYS 18 2HZ LYS 18 -2.631 7.393 2.193 123 H CYS 19 H CYS 19 2.548 4.283 5.088 124 HA CYS 19 HA CYS 19 4.586 4.064 7.259 125 1HB CYS 19 1HB CYS 19 2.881 1.962 5.980 126 2HB CYS 19 2HB CYS 19 4.446 1.378 6.613 127 H CYS 20 H CYS 20 6.386 3.300 7.223 128 HA CYS 20 HA CYS 20 8.127 4.632 5.820 129 1HB CYS 20 1HB CYS 20 8.397 3.493 8.077 130 2HB CYS 20 2HB CYS 20 9.089 2.082 7.275 131 H ARG 21 H ARG 21 7.704 1.154 5.390 132 HA ARG 21 HA ARG 21 9.715 0.952 3.083 133 1HB ARG 21 1HB ARG 21 9.712 -0.661 5.226 134 2HB ARG 21 2HB ARG 21 8.254 -1.377 4.554 135 1HG ARG 21 1HG ARG 21 9.640 -2.024 2.476 136 2HG ARG 21 2HG ARG 21 11.050 -1.282 3.231 137 1HD ARG 21 1HD ARG 21 10.867 -2.919 5.167 138 2HD ARG 21 2HD ARG 21 9.431 -3.643 4.420 139 1HH1 ARG 21 2HH2 ARG 21 10.823 -5.406 5.382 140 2HH1 ARG 21 1HH2 ARG 21 11.833 -6.808 4.763 141 1HH2 ARG 21 1HH1 ARG 21 12.664 -5.191 1.831 142 2HH2 ARG 21 2HH1 ARG 21 12.811 -6.692 2.877 143 H GLY 22 H GLY 22 7.296 2.109 2.859 144 1HA GLY 22 1HA GLY 22 5.868 2.596 0.854 145 2HA GLY 22 2HA GLY 22 6.545 1.188 0.083 146 H ARG 23 H ARG 23 4.715 1.793 2.890 147 HA ARG 23 HA ARG 23 2.665 -0.419 2.254 148 1HB ARG 23 1HB ARG 23 4.036 0.517 4.775 149 2HB ARG 23 2HB ARG 23 2.537 -0.346 4.940 150 1HG ARG 23 1HG ARG 23 5.167 -1.349 3.666 151 2HG ARG 23 2HG ARG 23 4.611 -1.635 5.295 152 1HD ARG 23 1HD ARG 23 4.101 -3.679 4.249 153 2HD ARG 23 2HD ARG 23 2.545 -2.876 4.349 154 1HH1 ARG 23 2HH2 ARG 23 5.726 -3.659 2.666 155 2HH1 ARG 23 1HH2 ARG 23 5.962 -4.008 0.881 156 1HH2 ARG 23 1HH1 ARG 23 2.723 -3.137 0.069 157 2HH2 ARG 23 2HH1 ARG 23 4.364 -3.729 -0.498 158 HA PRO 24 HA PRO 24 -0.136 3.273 2.136 159 1HB PRO 24 1HB PRO 24 -2.190 0.982 1.891 160 2HB PRO 24 2HB PRO 24 -2.127 2.498 0.969 161 1HG PRO 24 1HG PRO 24 -1.209 0.237 -0.200 162 2HG PRO 24 2HG PRO 24 -0.235 1.714 -0.347 163 1HD PRO 24 1HD PRO 24 0.231 -0.639 1.583 164 2HD PRO 24 2HD PRO 24 1.395 0.286 0.590 165 H CYS 25 H CYS 25 -1.910 4.115 3.206 166 HA CYS 25 HA CYS 25 -2.266 3.150 6.101 167 1HB CYS 25 1HB CYS 25 -1.263 5.105 6.532 168 2HB CYS 25 2HB CYS 25 -1.526 5.783 4.916 169 H ARG 26 H ARG 26 -4.238 3.475 7.029 170 HA ARG 26 HA ARG 26 -6.740 3.690 5.356 171 1HB ARG 26 1HB ARG 26 -6.020 1.309 5.113 172 2HB ARG 26 2HB ARG 26 -5.935 1.113 6.861 173 1HG ARG 26 1HG ARG 26 -8.438 1.511 6.996 174 2HG ARG 26 2HG ARG 26 -8.500 1.697 5.238 175 1HD ARG 26 1HD ARG 26 -7.652 -0.658 4.925 176 2HD ARG 26 2HD ARG 26 -7.445 -0.834 6.677 177 1HH1 ARG 26 2HH2 ARG 26 -8.023 -2.861 6.317 178 2HH1 ARG 26 1HH2 ARG 26 -9.446 -3.994 6.558 179 1HH2 ARG 26 1HH1 ARG 26 -11.785 -1.493 6.215 180 2HH2 ARG 26 2HH1 ARG 26 -11.429 -3.270 6.504 181 H CYS 27 H CYS 27 -8.100 4.854 6.623 182 HA CYS 27 HA CYS 27 -7.054 5.799 9.095 183 1HB CYS 27 1HB CYS 27 -9.904 6.252 8.024 184 2HB CYS 27 2HB CYS 27 -9.193 7.198 9.282 185 H SER 28 H SER 28 -8.443 6.092 11.087 186 HA SER 28 HA SER 28 -9.233 3.603 12.489 187 1HB SER 28 1HB SER 28 -8.360 6.016 13.391 188 2HB SER 28 2HB SER 28 -10.065 6.440 13.392 189 HG SER 28 HG SER 28 -10.407 4.543 14.647 190 H MET 29 H MET 29 -11.311 4.185 13.847 191 HA MET 29 HA MET 29 -13.423 2.820 12.198 192 1HB MET 29 1HB MET 29 -13.403 3.752 15.164 193 2HB MET 29 2HB MET 29 -14.736 2.888 14.442 194 1HG MET 29 1HG MET 29 -11.884 1.767 14.776 195 2HG MET 29 2HG MET 29 -13.313 1.344 15.720 196 1HE MET 29 1HE MET 29 -11.547 1.048 12.158 197 2HE MET 29 3HE MET 29 -11.117 -0.237 13.328 198 3HE MET 29 2HE MET 29 -12.038 -0.643 11.850 199 H ILE 30 H ILE 30 -13.188 5.994 13.672 200 HA ILE 30 HA ILE 30 -15.970 6.870 12.805 201 HB ILE 30 HB ILE 30 -14.893 7.692 14.998 202 1HG1 ILE 30 1HG1 ILE 30 -15.344 10.177 14.685 203 2HG1 ILE 30 2HG1 ILE 30 -15.443 9.963 12.948 204 1HG2 ILE 30 2HG2 ILE 30 -12.468 7.929 14.156 205 2HG2 ILE 30 3HG2 ILE 30 -12.956 9.358 13.217 206 3HG2 ILE 30 1HG2 ILE 30 -13.059 9.373 14.987 207 1HD1 ILE 30 2HD1 ILE 30 -17.335 8.651 15.028 208 2HD1 ILE 30 3HD1 ILE 30 -17.697 10.092 14.049 209 3HD1 ILE 30 1HD1 ILE 30 -17.507 8.515 13.256 210 H GLY 31 H GLY 31 -12.651 7.468 11.668 211 1HA GLY 31 1HA GLY 31 -12.668 7.623 8.945 212 2HA GLY 31 2HA GLY 31 -13.739 8.989 9.223 213 H THR 32 H THR 32 -12.485 10.016 11.504 214 HA THR 32 HA THR 32 -9.966 11.354 10.386 215 HB THR 32 HB THR 32 -10.125 12.806 12.459 216 HG1 THR 32 HG1 THR 32 -12.077 12.679 13.643 217 1HG2 THR 32 1HG2 THR 32 -11.281 13.581 10.337 218 2HG2 THR 32 2HG2 THR 32 -12.787 12.780 10.859 219 3HG2 THR 32 3HG2 THR 32 -12.129 14.139 11.796 220 H ASN 33 H ASN 33 -8.213 11.599 12.027 221 HA ASN 33 HA ASN 33 -6.398 10.784 13.259 222 1HB ASN 33 1HB ASN 33 -6.761 9.727 15.341 223 2HB ASN 33 2HB ASN 33 -8.123 10.772 15.140 224 1HD2 ASN 33 1HD2 ASN 33 -8.844 6.977 16.196 225 2HD2 ASN 33 2HD2 ASN 33 -7.148 7.612 15.901 226 H CYS 34 H CYS 34 -6.559 9.883 10.918 227 HA CYS 34 HA CYS 34 -6.951 7.166 10.384 228 1HB CYS 34 1HB CYS 34 -4.889 8.863 8.933 229 2HB CYS 34 2HB CYS 34 -5.565 7.387 8.302 230 H GLU 35 H GLU 35 -5.439 5.380 9.844 231 HA GLU 35 HA GLU 35 -2.775 5.425 11.417 232 1HB GLU 35 1HB GLU 35 -4.517 2.897 11.397 233 2HB GLU 35 2HB GLU 35 -3.178 3.222 12.380 234 1HG GLU 35 1HG GLU 35 -4.318 4.943 13.746 235 2HG GLU 35 2HG GLU 35 -5.801 4.742 12.819 236 HE1 GLU 35 HE2 GLU 35 -4.580 1.903 15.455 237 H CYS 36 H CYS 36 -1.785 3.162 11.039 238 HA CYS 36 HA CYS 36 -1.139 2.950 8.008 239 1HB CYS 36 1HB CYS 36 0.565 2.404 10.502 240 2HB CYS 36 2HB CYS 36 0.803 1.262 9.270 241 H THR 37 H THR 37 -1.014 0.823 7.026 242 HA THR 37 HA THR 37 -2.237 -1.521 8.547 243 HB THR 37 HB THR 37 -4.177 -0.578 7.576 244 HG1 THR 37 HG1 THR 37 -3.267 -2.724 5.983 245 1HG2 THR 37 3HG2 THR 37 -2.777 -0.667 4.778 246 2HG2 THR 37 1HG2 THR 37 -4.519 -0.426 5.006 247 3HG2 THR 37 2HG2 THR 37 -3.374 0.792 5.601 248 HA PRO 38 HA PRO 38 1.169 -3.425 6.130 249 1HB PRO 38 1HB PRO 38 1.193 -5.898 7.313 250 2HB PRO 38 2HB PRO 38 1.590 -4.429 8.204 251 1HG PRO 38 1HG PRO 38 -1.069 -5.952 8.181 252 2HG PRO 38 2HG PRO 38 -0.188 -5.317 9.590 253 1HD PRO 38 1HD PRO 38 -2.323 -3.948 8.337 254 2HD PRO 38 2HD PRO 38 -1.060 -3.121 9.241 255 H ARG 39 H ARG 39 0.201 -3.282 4.054 256 HA ARG 39 HA ARG 39 -1.804 -5.353 3.189 257 1HB ARG 39 1HB ARG 39 -0.502 -3.072 1.548 258 2HB ARG 39 2HB ARG 39 -1.806 -4.128 1.027 259 1HG ARG 39 1HG ARG 39 -3.121 -3.260 3.166 260 2HG ARG 39 2HG ARG 39 -1.890 -2.001 3.219 261 1HD ARG 39 1HD ARG 39 -2.488 -1.297 0.870 262 2HD ARG 39 2HD ARG 39 -3.685 -2.596 0.768 263 1HH1 ARG 39 2HH2 ARG 39 -4.381 -0.655 -0.403 264 2HH1 ARG 39 1HH2 ARG 39 -5.741 0.570 -0.270 265 1HH2 ARG 39 1HH1 ARG 39 -5.853 0.392 3.172 266 2HH2 ARG 39 2HH1 ARG 39 -6.519 1.123 1.626 267 H LEU 40 H LEU 40 -1.297 -7.196 2.355 268 HA LEU 40 HA LEU 40 1.416 -8.019 1.385 269 1HB LEU 40 1HB LEU 40 -1.328 -9.443 1.250 270 2HB LEU 40 2HB LEU 40 0.184 -10.185 0.777 271 HG LEU 40 HG LEU 40 -0.442 -9.228 3.636 272 1HD1 LEU 40 2HD1 LEU 40 -1.912 -11.127 2.955 273 2HD1 LEU 40 3HD1 LEU 40 -0.492 -12.089 2.474 274 3HD1 LEU 40 1HD1 LEU 40 -0.740 -11.644 4.182 275 1HD2 LEU 40 2HD2 LEU 40 1.938 -10.917 2.601 276 2HD2 LEU 40 3HD2 LEU 40 2.027 -9.258 3.243 277 3HD2 LEU 40 1HD2 LEU 40 1.567 -10.591 4.313 278 H ILE 41 H ILE 41 -1.754 -7.777 -0.241 279 HA ILE 41 HA ILE 41 -0.378 -7.141 -2.916 280 HB ILE 41 HB ILE 41 -3.425 -7.493 -2.409 281 1HG1 ILE 41 1HG1 ILE 41 -2.402 -9.694 -2.174 282 2HG1 ILE 41 2HG1 ILE 41 -3.250 -9.605 -3.690 283 1HG2 ILE 41 3HG2 ILE 41 -1.773 -7.106 -5.019 284 2HG2 ILE 41 1HG2 ILE 41 -3.509 -7.497 -4.958 285 3HG2 ILE 41 2HG2 ILE 41 -2.931 -5.953 -4.323 286 1HD1 ILE 41 1HD1 ILE 41 -1.030 -9.388 -4.930 287 2HD1 ILE 41 2HD1 ILE 41 -0.172 -9.488 -3.369 288 3HD1 ILE 41 3HD1 ILE 41 -1.132 -10.865 -3.948 289 H MET 42 H MET 42 0.228 -5.121 -2.883 290 HA MET 42 HA MET 42 -0.506 -3.114 -0.930 291 1HB MET 42 1HB MET 42 1.689 -3.392 -2.306 292 2HB MET 42 2HB MET 42 0.864 -2.700 -3.697 293 1HG MET 42 1HG MET 42 0.556 -0.539 -2.392 294 2HG MET 42 2HG MET 42 1.336 -1.302 -0.987 295 1HE MET 42 3HE MET 42 2.783 1.055 -1.291 296 2HE MET 42 2HE MET 42 4.007 1.266 -2.577 297 3HE MET 42 1HE MET 42 2.268 1.435 -2.963 298 H GLU 43 H GLU 43 -1.630 -3.358 -4.300 299 HA GLU 43 HA GLU 43 -3.244 -0.832 -4.215 300 1HB GLU 43 1HB GLU 43 -4.140 -1.564 -6.392 301 2HB GLU 43 2HB GLU 43 -2.398 -1.650 -6.361 302 1HG GLU 43 1HG GLU 43 -2.550 -4.202 -6.085 303 2HG GLU 43 2HG GLU 43 -4.302 -4.082 -6.187 304 HE1 GLU 43 HE2 GLU 43 -1.953 -3.701 -9.451 305 H GLY 44 H GLY 44 -5.246 -0.557 -3.597 306 1HA GLY 44 1HA GLY 44 -7.448 -2.429 -3.593 307 2HA GLY 44 2HA GLY 44 -6.714 -2.544 -1.987 308 H LEU 45 H LEU 45 -8.571 -1.768 -1.077 309 HA LEU 45 HA LEU 45 -8.834 1.232 -0.899 310 1HB LEU 45 1HB LEU 45 -10.436 0.565 -2.765 311 2HB LEU 45 2HB LEU 45 -11.231 -0.564 -1.690 312 HG LEU 45 HG LEU 45 -11.945 1.391 -0.212 313 1HD1 LEU 45 1HD1 LEU 45 -10.826 3.159 -2.495 314 2HD1 LEU 45 2HD1 LEU 45 -11.850 3.725 -1.152 315 3HD1 LEU 45 3HD1 LEU 45 -10.225 3.107 -0.820 316 1HD2 LEU 45 2HD2 LEU 45 -13.486 0.410 -1.915 317 2HD2 LEU 45 3HD2 LEU 45 -13.759 2.154 -1.745 318 3HD2 LEU 45 1HD2 LEU 45 -12.868 1.529 -3.156 319 H SER 46 H SER 46 -10.828 -1.546 0.113 320 HA SER 46 HA SER 46 -10.133 -0.991 3.075 321 1HB SER 46 1HB SER 46 -12.535 -2.530 1.878 322 2HB SER 46 2HB SER 46 -12.137 -2.446 3.595 323 HG SER 46 HG SER 46 -12.276 -0.170 3.447 324 H PHE 47 H PHE 47 -8.137 -1.969 2.953 325 HA PHE 47 HA PHE 47 -8.061 -5.015 2.618 326 1HB PHE 47 1HB PHE 47 -7.297 -3.670 0.490 327 2HB PHE 47 2HB PHE 47 -5.935 -3.116 1.407 328 HD1 PHE 47 HD2 PHE 47 -4.317 -5.010 2.415 329 HD2 PHE 47 HD1 PHE 47 -7.261 -5.793 -0.626 330 HE1 PHE 47 HE2 PHE 47 -3.152 -7.079 1.808 331 HE2 PHE 47 HE1 PHE 47 -6.061 -7.853 -1.234 332 HZ PHE 47 HZ PHE 47 -4.010 -8.503 -0.017 333 H ALA 48 H ALA 48 -7.158 -5.898 4.303 334 HA ALA 48 HA ALA 48 -5.735 -4.282 6.437 335 1HB ALA 48 3HB ALA 48 -7.518 -5.928 7.095 336 2HB ALA 48 1HB ALA 48 -6.587 -7.268 6.380 337 3HB ALA 48 2HB ALA 48 -5.951 -6.382 7.788 338 HXT ALA 48 HO ALA 48 -3.381 -7.199 4.775 No H/Q in entry = 338 Start of MODEL 23 Raw file had 348 H/Q atoms Start of MODEL 23 1 1H GLU 1 1H GLU 1 14.177 14.212 10.617 2 2H GLU 1 2H GLU 1 12.618 14.389 11.133 3 3H GLU 1 3H GLU 1 13.817 15.318 11.791 4 HA GLU 1 HA GLU 1 14.884 13.356 12.780 5 1HB GLU 1 1HB GLU 1 11.873 13.756 13.464 6 2HB GLU 1 2HB GLU 1 12.963 12.756 14.390 7 1HG GLU 1 1HG GLU 1 12.905 14.719 15.627 8 2HG GLU 1 2HG GLU 1 14.463 14.790 14.831 9 HE2 GLU 1 HE2 GLU 1 13.796 17.759 13.227 10 H ASP 2 H ASP 2 11.574 12.334 11.914 11 HA ASP 2 HA ASP 2 12.706 9.976 10.315 12 1HB ASP 2 1HB ASP 2 11.098 8.382 11.231 13 2HB ASP 2 2HB ASP 2 12.151 8.975 12.480 14 HD2 ASP 2 HD2 ASP 2 9.056 8.758 11.312 15 H ASN 3 H ASN 3 11.896 10.071 8.381 16 HA ASN 3 HA ASN 3 9.408 11.749 7.763 17 1HB ASN 3 1HB ASN 3 11.760 10.735 6.050 18 2HB ASN 3 2HB ASN 3 10.473 11.714 5.377 19 1HD2 ASN 3 1HD2 ASN 3 13.513 13.769 7.013 20 2HD2 ASN 3 2HD2 ASN 3 13.529 11.952 6.759 21 H CYS 4 H CYS 4 9.660 8.907 8.408 22 HA CYS 4 HA CYS 4 7.332 7.945 6.607 23 1HB CYS 4 1HB CYS 4 8.080 5.838 6.501 24 2HB CYS 4 2HB CYS 4 9.066 6.743 5.489 25 H ILE 5 H ILE 5 6.379 5.933 7.444 26 HA ILE 5 HA ILE 5 6.054 6.126 10.548 27 HB ILE 5 HB ILE 5 3.723 5.009 8.866 28 1HG1 ILE 5 1HG1 ILE 5 3.788 7.788 10.105 29 2HG1 ILE 5 2HG1 ILE 5 4.313 7.594 8.459 30 1HG2 ILE 5 2HG2 ILE 5 3.863 4.284 11.262 31 2HG2 ILE 5 3HG2 ILE 5 3.761 5.992 11.762 32 3HG2 ILE 5 1HG2 ILE 5 2.436 5.217 10.868 33 1HD1 ILE 5 3HD1 ILE 5 1.575 6.647 9.366 34 2HD1 ILE 5 1HD1 ILE 5 1.928 8.200 8.569 35 3HD1 ILE 5 2HD1 ILE 5 2.179 6.662 7.711 36 H ALA 6 H ALA 6 7.499 4.512 11.070 37 HA ALA 6 HA ALA 6 7.918 2.112 9.360 38 1HB ALA 6 2HB ALA 6 9.744 3.080 10.924 39 2HB ALA 6 3HB ALA 6 8.775 2.634 12.356 40 3HB ALA 6 1HB ALA 6 9.480 1.375 11.315 41 H GLU 7 H GLU 7 5.649 2.735 11.353 42 HA GLU 7 HA GLU 7 3.912 1.673 12.686 43 1HB GLU 7 1HB GLU 7 2.369 1.326 10.877 44 2HB GLU 7 2HB GLU 7 3.517 2.325 10.128 45 1HG GLU 7 1HG GLU 7 2.827 -0.631 9.685 46 2HG GLU 7 2HG GLU 7 2.820 0.643 8.518 47 HE1 GLU 7 HE2 GLU 7 6.193 0.364 7.647 48 H ASP 8 H ASP 8 2.548 0.371 13.040 49 HA ASP 8 HA ASP 8 1.919 -2.158 12.172 50 1HB ASP 8 1HB ASP 8 2.184 -2.738 15.089 51 2HB ASP 8 2HB ASP 8 2.230 -3.811 13.728 52 HD1 ASP 8 HD2 ASP 8 4.126 -1.711 15.579 53 H TYR 9 H TYR 9 0.191 -1.367 12.156 54 HA TYR 9 HA TYR 9 -1.668 0.413 12.255 55 1HB TYR 9 1HB TYR 9 -1.763 -0.997 15.033 56 2HB TYR 9 2HB TYR 9 -3.000 0.082 14.432 57 HD1 TYR 9 HD1 TYR 9 -4.210 -0.448 12.217 58 HD2 TYR 9 HD2 TYR 9 -1.650 -3.336 14.117 59 HE1 TYR 9 HE1 TYR 9 -5.078 -2.202 10.730 60 HE2 TYR 9 HE2 TYR 9 -2.534 -5.082 12.635 61 HH TYR 9 HH TYR 9 -4.939 -4.327 10.115 62 H GLY 10 H GLY 10 0.738 1.412 12.398 63 1HA GLY 10 1HA GLY 10 1.349 3.527 14.321 64 2HA GLY 10 2HA GLY 10 1.684 3.665 12.628 65 H LYS 11 H LYS 11 1.181 5.806 13.659 66 HA LYS 11 HA LYS 11 -1.736 6.624 12.979 67 1HB LYS 11 1HB LYS 11 -0.939 7.628 15.049 68 2HB LYS 11 2HB LYS 11 0.359 8.492 14.179 69 1HG LYS 11 1HG LYS 11 -1.393 9.746 12.890 70 2HG LYS 11 2HG LYS 11 -2.671 8.813 13.667 71 1HD LYS 11 1HD LYS 11 -2.070 9.780 15.896 72 2HD LYS 11 2HD LYS 11 -0.712 10.659 15.179 73 1HE LYS 11 1HE LYS 11 -2.302 11.974 13.716 74 2HE LYS 11 2HE LYS 11 -3.677 11.077 14.373 75 1HZ LYS 11 1HZ LYS 11 -3.177 11.958 16.550 76 2HZ LYS 11 2HZ LYS 11 -3.403 13.171 15.478 77 H CYS 12 H CYS 12 -1.954 7.643 11.457 78 HA CYS 12 HA CYS 12 0.074 8.791 9.456 79 1HB CYS 12 1HB CYS 12 -0.680 7.538 7.488 80 2HB CYS 12 2HB CYS 12 -0.410 6.324 8.701 81 H THR 13 H THR 13 -1.036 9.655 7.512 82 HA THR 13 HA THR 13 -3.906 10.544 7.927 83 HB THR 13 HB THR 13 -3.773 12.768 8.139 84 HG1 THR 13 HG1 THR 13 -2.270 14.111 7.078 85 1HG2 THR 13 2HG2 THR 13 -1.976 12.308 9.948 86 2HG2 THR 13 3HG2 THR 13 -0.704 12.496 8.708 87 3HG2 THR 13 1HG2 THR 13 -1.711 13.883 9.167 88 H TRP 14 H TRP 14 -4.813 11.131 6.096 89 HA TRP 14 HA TRP 14 -3.582 10.203 3.425 90 1HB TRP 14 1HB TRP 14 -6.472 11.048 4.074 91 2HB TRP 14 2HB TRP 14 -5.882 10.625 2.482 92 HD1 TRP 14 HD1 TRP 14 -4.217 7.881 4.466 93 HE1 TRP 14 HE1 TRP 14 -5.675 5.721 4.593 94 HE3 TRP 14 HE3 TRP 14 -8.644 10.024 2.968 95 HZ2 TRP 14 HZ2 TRP 14 -8.428 5.147 4.069 96 HZ3 TRP 14 HZ3 TRP 14 -10.656 8.597 2.824 97 HH2 TRP 14 HH2 TRP 14 -10.548 6.197 3.365 98 H GLY 15 H GLY 15 -2.252 11.719 2.866 99 1HA GLY 15 1HA GLY 15 -1.642 13.924 1.832 100 2HA GLY 15 2HA GLY 15 -2.992 14.698 2.664 101 H GLY 16 H GLY 16 -0.122 12.765 3.342 102 1HA GLY 16 1HA GLY 16 1.071 14.369 5.637 103 2HA GLY 16 2HA GLY 16 0.049 13.057 6.136 104 H THR 17 H THR 17 1.870 12.306 7.001 105 HA THR 17 HA THR 17 3.933 10.873 5.299 106 HB THR 17 HB THR 17 3.464 9.851 8.167 107 HG1 THR 17 HG1 THR 17 4.872 11.526 8.844 108 1HG2 THR 17 2HG2 THR 17 5.230 8.780 6.687 109 2HG2 THR 17 3HG2 THR 17 6.068 10.311 6.522 110 3HG2 THR 17 1HG2 THR 17 5.930 9.519 8.109 111 H LYS 18 H LYS 18 3.880 8.901 4.763 112 HA LYS 18 HA LYS 18 1.491 6.977 5.132 113 1HB LYS 18 1HB LYS 18 3.346 6.570 2.790 114 2HB LYS 18 2HB LYS 18 1.767 5.999 3.094 115 1HG LYS 18 1HG LYS 18 1.251 7.407 1.390 116 2HG LYS 18 2HG LYS 18 0.815 8.388 2.780 117 1HD LYS 18 1HD LYS 18 3.099 9.595 2.537 118 2HD LYS 18 2HD LYS 18 3.410 8.614 1.105 119 1HE LYS 18 1HE LYS 18 1.340 9.595 -0.006 120 2HE LYS 18 2HE LYS 18 1.012 10.551 1.448 121 1HZ LYS 18 1HZ LYS 18 3.121 11.673 1.144 122 2HZ LYS 18 2HZ LYS 18 2.167 11.850 -0.172 123 H CYS 19 H CYS 19 2.445 4.828 4.648 124 HA CYS 19 HA CYS 19 4.169 4.404 7.125 125 1HB CYS 19 1HB CYS 19 2.762 2.404 5.290 126 2HB CYS 19 2HB CYS 19 3.522 1.996 6.870 127 H CYS 20 H CYS 20 6.047 3.287 7.256 128 HA CYS 20 HA CYS 20 7.857 4.324 5.502 129 1HB CYS 20 1HB CYS 20 8.356 3.541 7.909 130 2HB CYS 20 2HB CYS 20 8.886 1.992 7.121 131 H ARG 21 H ARG 21 9.600 2.858 4.608 132 HA ARG 21 HA ARG 21 10.151 2.009 2.357 133 1HB ARG 21 1HB ARG 21 10.132 -0.426 4.294 134 2HB ARG 21 2HB ARG 21 10.955 -0.421 2.755 135 1HG ARG 21 1HG ARG 21 11.680 1.386 5.125 136 2HG ARG 21 2HG ARG 21 12.495 -0.090 4.674 137 1HD ARG 21 1HD ARG 21 12.388 2.463 2.923 138 2HD ARG 21 2HD ARG 21 13.721 1.998 3.981 139 1HH1 ARG 21 1HH2 ARG 21 15.412 2.424 0.344 140 2HH1 ARG 21 2HH2 ARG 21 14.471 3.000 1.810 141 1HH2 ARG 21 1HH1 ARG 21 14.283 -0.824 0.634 142 2HH2 ARG 21 2HH1 ARG 21 15.310 0.391 -0.280 143 H GLY 22 H GLY 22 7.837 2.374 2.255 144 1HA GLY 22 1HA GLY 22 6.223 2.200 0.355 145 2HA GLY 22 2HA GLY 22 6.919 0.672 -0.073 146 H ARG 23 H ARG 23 5.211 1.942 2.647 147 HA ARG 23 HA ARG 23 3.197 -0.418 2.521 148 1HB ARG 23 1HB ARG 23 4.482 1.049 4.875 149 2HB ARG 23 2HB ARG 23 2.904 0.306 5.078 150 1HG ARG 23 1HG ARG 23 4.663 -0.913 6.019 151 2HG ARG 23 2HG ARG 23 3.633 -1.836 4.953 152 1HD ARG 23 1HD ARG 23 5.379 -2.108 3.278 153 2HD ARG 23 2HD ARG 23 6.356 -0.807 3.915 154 1HH1 ARG 23 2HH2 ARG 23 7.374 -0.414 5.816 155 2HH1 ARG 23 1HH2 ARG 23 8.492 -1.187 7.049 156 1HH2 ARG 23 1HH1 ARG 23 7.440 -4.388 6.315 157 2HH2 ARG 23 2HH1 ARG 23 8.525 -3.292 7.310 158 HA PRO 24 HA PRO 24 -0.061 2.842 2.220 159 1HB PRO 24 1HB PRO 24 -2.274 1.234 2.016 160 2HB PRO 24 2HB PRO 24 -0.979 1.148 0.811 161 1HG PRO 24 1HG PRO 24 -1.372 -0.670 3.249 162 2HG PRO 24 2HG PRO 24 -1.163 -1.180 1.565 163 1HD PRO 24 1HD PRO 24 0.961 -1.033 3.360 164 2HD PRO 24 2HD PRO 24 1.173 -0.712 1.608 165 H CYS 25 H CYS 25 -2.084 3.505 3.151 166 HA CYS 25 HA CYS 25 -2.426 3.005 6.151 167 1HB CYS 25 1HB CYS 25 -1.159 4.931 6.304 168 2HB CYS 25 2HB CYS 25 -1.652 5.561 4.729 169 H ARG 26 H ARG 26 -4.445 3.454 6.950 170 HA ARG 26 HA ARG 26 -6.803 3.867 5.142 171 1HB ARG 26 1HB ARG 26 -7.927 1.751 5.854 172 2HB ARG 26 2HB ARG 26 -6.583 1.495 4.768 173 1HG ARG 26 1HG ARG 26 -5.143 0.643 6.614 174 2HG ARG 26 2HG ARG 26 -6.351 1.061 7.811 175 1HD ARG 26 1HD ARG 26 -6.479 -1.297 7.497 176 2HD ARG 26 2HD ARG 26 -7.968 -0.595 6.862 177 1HH1 ARG 26 2HH2 ARG 26 -7.804 -3.038 6.898 178 2HH1 ARG 26 1HH2 ARG 26 -7.827 -4.373 5.640 179 1HH2 ARG 26 1HH1 ARG 26 -6.259 -2.452 3.251 180 2HH2 ARG 26 2HH1 ARG 26 -7.011 -4.061 3.714 181 H CYS 27 H CYS 27 -8.200 5.056 6.373 182 HA CYS 27 HA CYS 27 -7.227 5.871 8.932 183 1HB CYS 27 1HB CYS 27 -10.000 6.540 7.781 184 2HB CYS 27 2HB CYS 27 -9.215 7.407 9.056 185 H SER 28 H SER 28 -8.700 6.180 10.847 186 HA SER 28 HA SER 28 -9.355 3.636 12.153 187 1HB SER 28 1HB SER 28 -8.520 6.039 13.085 188 2HB SER 28 2HB SER 28 -10.249 6.400 13.197 189 HG SER 28 HG SER 28 -8.890 4.179 14.314 190 H MET 29 H MET 29 -11.337 4.073 13.668 191 HA MET 29 HA MET 29 -13.532 2.641 12.230 192 1HB MET 29 1HB MET 29 -14.512 2.397 14.472 193 2HB MET 29 2HB MET 29 -12.781 2.119 14.521 194 1HG MET 29 1HG MET 29 -12.473 4.429 15.582 195 2HG MET 29 2HG MET 29 -14.244 4.504 15.721 196 1HE MET 29 2HE MET 29 -13.892 4.804 18.385 197 2HE MET 29 1HE MET 29 -12.996 3.624 19.388 198 3HE MET 29 3HE MET 29 -12.120 4.623 18.191 199 H ILE 30 H ILE 30 -13.353 5.698 13.737 200 HA ILE 30 HA ILE 30 -16.129 6.687 12.899 201 HB ILE 30 HB ILE 30 -13.718 8.224 14.133 202 1HG1 ILE 30 1HG1 ILE 30 -16.476 7.601 15.427 203 2HG1 ILE 30 2HG1 ILE 30 -15.140 6.493 15.576 204 1HG2 ILE 30 3HG2 ILE 30 -16.599 9.264 13.551 205 2HG2 ILE 30 1HG2 ILE 30 -15.365 10.145 14.485 206 3HG2 ILE 30 2HG2 ILE 30 -15.107 9.839 12.772 207 1HD1 ILE 30 3HD1 ILE 30 -13.710 8.226 16.696 208 2HD1 ILE 30 1HD1 ILE 30 -15.075 9.374 16.638 209 3HD1 ILE 30 2HD1 ILE 30 -15.214 7.873 17.580 210 H GLY 31 H GLY 31 -12.796 7.569 12.019 211 1HA GLY 31 1HA GLY 31 -12.713 7.666 9.227 212 2HA GLY 31 2HA GLY 31 -13.784 9.033 9.517 213 H THR 32 H THR 32 -12.568 10.084 11.800 214 HA THR 32 HA THR 32 -10.083 11.420 10.613 215 HB THR 32 HB THR 32 -10.185 12.929 12.623 216 HG1 THR 32 HG1 THR 32 -11.327 11.486 13.987 217 1HG2 THR 32 2HG2 THR 32 -11.398 13.626 10.505 218 2HG2 THR 32 3HG2 THR 32 -12.886 12.831 11.083 219 3HG2 THR 32 1HG2 THR 32 -12.226 14.232 11.957 220 H ASN 33 H ASN 33 -8.208 11.551 11.784 221 HA ASN 33 HA ASN 33 -6.336 10.887 13.068 222 1HB ASN 33 1HB ASN 33 -8.224 10.658 15.046 223 2HB ASN 33 2HB ASN 33 -8.058 8.962 14.808 224 1HD2 ASN 33 1HD2 ASN 33 -4.793 8.868 16.419 225 2HD2 ASN 33 2HD2 ASN 33 -5.976 7.974 15.339 226 H CYS 34 H CYS 34 -6.459 9.927 10.762 227 HA CYS 34 HA CYS 34 -7.071 7.238 10.239 228 1HB CYS 34 1HB CYS 34 -4.822 8.729 8.820 229 2HB CYS 34 2HB CYS 34 -5.606 7.302 8.205 230 H GLU 35 H GLU 35 -5.706 5.313 9.830 231 HA GLU 35 HA GLU 35 -3.100 5.214 11.483 232 1HB GLU 35 1HB GLU 35 -4.854 2.727 11.360 233 2HB GLU 35 2HB GLU 35 -3.495 3.009 12.335 234 1HG GLU 35 1HG GLU 35 -4.490 4.533 13.850 235 2HG GLU 35 2HG GLU 35 -5.990 4.642 12.920 236 HE2 GLU 35 HE2 GLU 35 -7.424 1.877 14.319 237 H CYS 36 H CYS 36 -2.101 3.141 11.039 238 HA CYS 36 HA CYS 36 -1.533 2.864 8.024 239 1HB CYS 36 1HB CYS 36 0.402 3.500 9.597 240 2HB CYS 36 2HB CYS 36 0.251 1.891 10.357 241 H THR 37 H THR 37 -1.156 0.682 7.248 242 HA THR 37 HA THR 37 -2.155 -1.639 8.986 243 HB THR 37 HB THR 37 -3.955 -1.373 7.542 244 HG1 THR 37 HG1 THR 37 -3.886 -3.353 6.484 245 1HG2 THR 37 2HG2 THR 37 -2.889 -0.132 5.506 246 2HG2 THR 37 3HG2 THR 37 -2.062 -1.656 5.073 247 3HG2 THR 37 1HG2 THR 37 -3.830 -1.551 5.000 248 HA PRO 38 HA PRO 38 2.155 -2.568 7.840 249 1HB PRO 38 1HB PRO 38 2.561 -4.830 9.362 250 2HB PRO 38 2HB PRO 38 2.288 -3.229 10.061 251 1HG PRO 38 1HG PRO 38 0.255 -5.485 9.724 252 2HG PRO 38 2HG PRO 38 0.533 -4.464 11.155 253 1HD PRO 38 1HD PRO 38 -1.508 -3.960 9.267 254 2HD PRO 38 2HD PRO 38 -0.767 -2.671 10.235 255 H ARG 39 H ARG 39 2.283 -2.938 5.732 256 HA ARG 39 HA ARG 39 1.483 -5.643 4.515 257 1HB ARG 39 1HB ARG 39 0.616 -3.492 3.493 258 2HB ARG 39 2HB ARG 39 2.271 -2.975 3.193 259 1HG ARG 39 1HG ARG 39 2.558 -5.087 1.714 260 2HG ARG 39 2HG ARG 39 0.834 -5.398 1.922 261 1HD ARG 39 1HD ARG 39 0.268 -3.210 0.854 262 2HD ARG 39 2HD ARG 39 1.947 -2.714 0.833 263 1HH1 ARG 39 2HH2 ARG 39 3.736 -3.314 0.044 264 2HH1 ARG 39 1HH2 ARG 39 4.532 -3.826 -1.527 265 1HH2 ARG 39 1HH1 ARG 39 1.643 -5.194 -2.808 266 2HH2 ARG 39 2HH1 ARG 39 3.424 -4.815 -3.028 267 H LEU 40 H LEU 40 3.189 -6.792 5.421 268 HA LEU 40 HA LEU 40 5.869 -6.492 3.920 269 1HB LEU 40 1HB LEU 40 6.975 -7.710 5.752 270 2HB LEU 40 2HB LEU 40 6.533 -6.086 6.149 271 HG LEU 40 HG LEU 40 4.659 -8.311 7.090 272 1HD1 LEU 40 1HD1 LEU 40 6.909 -9.178 7.699 273 2HD1 LEU 40 2HD1 LEU 40 7.320 -7.638 8.496 274 3HD1 LEU 40 3HD1 LEU 40 6.022 -8.671 9.149 275 1HD2 LEU 40 3HD2 LEU 40 4.017 -5.903 7.551 276 2HD2 LEU 40 1HD2 LEU 40 4.291 -6.814 9.040 277 3HD2 LEU 40 2HD2 LEU 40 5.528 -5.674 8.453 278 H ILE 41 H ILE 41 4.852 -7.563 2.311 279 HA ILE 41 HA ILE 41 3.424 -9.026 1.113 280 HB ILE 41 HB ILE 41 4.225 -11.504 1.074 281 1HG1 ILE 41 1HG1 ILE 41 6.512 -10.629 2.959 282 2HG1 ILE 41 2HG1 ILE 41 5.126 -11.555 3.506 283 1HG2 ILE 41 3HG2 ILE 41 5.166 -9.649 -0.425 284 2HG2 ILE 41 1HG2 ILE 41 6.450 -9.335 0.768 285 3HG2 ILE 41 2HG2 ILE 41 6.373 -10.893 -0.086 286 1HD1 ILE 41 1HD1 ILE 41 5.668 -13.422 1.910 287 2HD1 ILE 41 2HD1 ILE 41 7.126 -12.536 1.388 288 3HD1 ILE 41 3HD1 ILE 41 6.974 -13.086 3.070 289 H MET 42 H MET 42 1.792 -8.294 2.603 290 HA MET 42 HA MET 42 0.358 -10.655 3.977 291 1HB MET 42 1HB MET 42 0.486 -7.743 5.022 292 2HB MET 42 2HB MET 42 -0.666 -8.950 5.568 293 1HG MET 42 1HG MET 42 1.264 -10.454 6.303 294 2HG MET 42 2HG MET 42 2.382 -9.128 5.915 295 1HE MET 42 2HE MET 42 1.890 -10.587 8.837 296 2HE MET 42 1HE MET 42 3.156 -9.351 8.572 297 3HE MET 42 3HE MET 42 1.998 -9.169 9.920 298 H GLU 43 H GLU 43 -0.679 -11.004 2.073 299 HA GLU 43 HA GLU 43 -3.125 -9.441 1.463 300 1HB GLU 43 1HB GLU 43 -2.589 -8.815 -0.880 301 2HB GLU 43 2HB GLU 43 -1.573 -7.966 0.255 302 1HG GLU 43 1HG GLU 43 0.371 -9.523 -0.316 303 2HG GLU 43 2HG GLU 43 -0.660 -10.358 -1.476 304 HE1 GLU 43 HE2 GLU 43 0.789 -6.644 -2.224 305 H GLY 44 H GLY 44 -4.512 -10.565 0.149 306 1HA GLY 44 1HA GLY 44 -4.131 -13.502 -0.309 307 2HA GLY 44 2HA GLY 44 -5.540 -12.562 -0.757 308 H LEU 45 H LEU 45 -5.352 -11.169 -2.685 309 HA LEU 45 HA LEU 45 -3.075 -11.735 -4.606 310 1HB LEU 45 1HB LEU 45 -4.879 -13.479 -5.093 311 2HB LEU 45 2HB LEU 45 -6.035 -12.195 -5.377 312 HG LEU 45 HG LEU 45 -4.592 -11.386 -7.333 313 1HD1 LEU 45 1HD1 LEU 45 -2.997 -13.996 -6.849 314 2HD1 LEU 45 2HD1 LEU 45 -2.870 -12.957 -8.291 315 3HD1 LEU 45 3HD1 LEU 45 -2.362 -12.337 -6.713 316 1HD2 LEU 45 1HD2 LEU 45 -6.590 -12.835 -7.700 317 2HD2 LEU 45 2HD2 LEU 45 -5.321 -13.199 -8.884 318 3HD2 LEU 45 3HD2 LEU 45 -5.595 -14.301 -7.511 319 H SER 46 H SER 46 -2.410 -9.816 -5.042 320 HA SER 46 HA SER 46 -2.184 -7.602 -5.838 321 1HB SER 46 1HB SER 46 -5.177 -7.828 -6.687 322 2HB SER 46 2HB SER 46 -4.042 -6.581 -7.192 323 HG SER 46 HG SER 46 -4.229 -8.274 -8.677 324 H PHE 47 H PHE 47 -1.854 -6.213 -4.304 325 HA PHE 47 HA PHE 47 -4.102 -4.677 -3.012 326 1HB PHE 47 1HB PHE 47 -3.785 -6.580 -1.407 327 2HB PHE 47 2HB PHE 47 -2.063 -6.300 -1.354 328 HD1 PHE 47 HD2 PHE 47 -5.195 -4.153 -0.825 329 HD2 PHE 47 HD1 PHE 47 -1.345 -5.354 0.682 330 HE1 PHE 47 HE2 PHE 47 -5.456 -2.633 1.090 331 HE2 PHE 47 HE1 PHE 47 -1.638 -3.843 2.600 332 HZ PHE 47 HZ PHE 47 -3.680 -2.469 2.799 333 H ALA 48 H ALA 48 -3.541 -2.644 -2.968 334 HA ALA 48 HA ALA 48 -0.629 -1.715 -3.249 335 1HB ALA 48 1HB ALA 48 -3.265 -0.109 -3.543 336 2HB ALA 48 2HB ALA 48 -1.616 0.529 -3.751 337 3HB ALA 48 3HB ALA 48 -2.234 -0.696 -4.874 338 HXT ALA 48 HO ALA 48 -0.343 -0.814 0.007 No H/Q in entry = 338 Start of MODEL 24 Raw file had 348 H/Q atoms Start of MODEL 24 1 1H GLU 1 1H GLU 1 11.443 14.502 4.754 2 2H GLU 1 2H GLU 1 12.654 15.581 5.071 3 3H GLU 1 3H GLU 1 11.942 15.553 3.581 4 HA GLU 1 HA GLU 1 12.801 13.332 3.116 5 1HB GLU 1 1HB GLU 1 14.933 15.395 4.026 6 2HB GLU 1 2HB GLU 1 15.320 13.948 3.124 7 1HG GLU 1 1HG GLU 1 13.513 16.219 2.077 8 2HG GLU 1 2HG GLU 1 15.216 16.018 1.722 9 HE2 GLU 1 HE2 GLU 1 12.431 13.913 -0.245 10 H ASP 2 H ASP 2 13.017 11.509 4.116 11 HA ASP 2 HA ASP 2 13.403 9.760 5.669 12 1HB ASP 2 1HB ASP 2 15.822 10.626 5.301 13 2HB ASP 2 2HB ASP 2 15.682 11.597 6.753 14 HD2 ASP 2 HD2 ASP 2 15.756 10.667 8.607 15 H ASN 3 H ASN 3 11.464 9.886 6.715 16 HA ASN 3 HA ASN 3 11.379 9.992 9.449 17 1HB ASN 3 1HB ASN 3 9.863 11.764 10.059 18 2HB ASN 3 2HB ASN 3 11.474 12.355 9.787 19 1HD2 ASN 3 1HD2 ASN 3 10.466 14.671 7.167 20 2HD2 ASN 3 2HD2 ASN 3 11.865 13.705 7.857 21 H CYS 4 H CYS 4 10.507 8.375 8.726 22 HA CYS 4 HA CYS 4 7.838 8.119 7.200 23 1HB CYS 4 1HB CYS 4 8.388 5.906 6.998 24 2HB CYS 4 2HB CYS 4 9.543 6.825 6.160 25 H ILE 5 H ILE 5 6.627 6.013 7.741 26 HA ILE 5 HA ILE 5 5.988 6.002 10.808 27 HB ILE 5 HB ILE 5 3.851 5.218 8.715 28 1HG1 ILE 5 1HG1 ILE 5 4.055 7.737 10.367 29 2HG1 ILE 5 2HG1 ILE 5 4.452 7.652 8.662 30 1HG2 ILE 5 2HG2 ILE 5 3.655 4.015 10.965 31 2HG2 ILE 5 3HG2 ILE 5 3.519 5.605 11.762 32 3HG2 ILE 5 1HG2 ILE 5 2.315 5.051 10.594 33 1HD1 ILE 5 2HD1 ILE 5 1.725 7.015 9.802 34 2HD1 ILE 5 3HD1 ILE 5 2.183 8.522 8.999 35 3HD1 ILE 5 1HD1 ILE 5 2.171 6.993 8.072 36 H ALA 6 H ALA 6 7.388 4.358 11.291 37 HA ALA 6 HA ALA 6 7.791 2.050 9.368 38 1HB ALA 6 2HB ALA 6 9.744 3.045 10.707 39 2HB ALA 6 3HB ALA 6 8.973 2.539 12.236 40 3HB ALA 6 1HB ALA 6 9.559 1.322 11.077 41 H GLU 7 H GLU 7 5.404 2.564 11.159 42 HA GLU 7 HA GLU 7 4.878 -0.229 12.290 43 1HB GLU 7 1HB GLU 7 3.937 2.571 13.207 44 2HB GLU 7 2HB GLU 7 3.325 1.099 13.926 45 1HG GLU 7 1HG GLU 7 5.626 0.452 14.712 46 2HG GLU 7 2HG GLU 7 6.293 1.926 14.018 47 HE1 GLU 7 HE2 GLU 7 5.068 4.073 16.440 48 H ASP 8 H ASP 8 3.299 -1.339 12.221 49 HA ASP 8 HA ASP 8 0.988 -0.839 10.312 50 1HB ASP 8 1HB ASP 8 1.257 -3.146 12.254 51 2HB ASP 8 2HB ASP 8 0.111 -2.972 10.952 52 HD2 ASP 8 HD2 ASP 8 2.313 -4.778 11.595 53 H TYR 9 H TYR 9 -0.735 -0.231 11.079 54 HA TYR 9 HA TYR 9 -2.316 1.209 12.286 55 1HB TYR 9 1HB TYR 9 -1.542 -0.538 14.744 56 2HB TYR 9 2HB TYR 9 -3.018 0.362 14.521 57 HD1 TYR 9 HD2 TYR 9 -4.499 -0.291 12.333 58 HD2 TYR 9 HD1 TYR 9 -1.466 -2.849 14.002 59 HE1 TYR 9 HE2 TYR 9 -5.268 -2.153 10.919 60 HE2 TYR 9 HE1 TYR 9 -2.249 -4.693 12.585 61 HH TYR 9 HH TYR 9 -4.956 -4.255 10.313 62 H GLY 10 H GLY 10 0.514 2.059 12.128 63 1HA GLY 10 1HA GLY 10 0.998 3.941 14.452 64 2HA GLY 10 2HA GLY 10 1.910 3.950 13.032 65 H LYS 11 H LYS 11 0.840 5.998 14.149 66 HA LYS 11 HA LYS 11 -1.760 6.867 12.857 67 1HB LYS 11 1HB LYS 11 0.105 8.899 14.141 68 2HB LYS 11 2HB LYS 11 -1.590 9.061 13.830 69 1HG LYS 11 1HG LYS 11 -2.140 7.252 15.506 70 2HG LYS 11 2HG LYS 11 -0.432 7.140 15.937 71 1HD LYS 11 1HD LYS 11 -0.428 9.568 16.614 72 2HD LYS 11 2HD LYS 11 -2.128 9.718 16.198 73 1HE LYS 11 1HE LYS 11 -1.015 7.803 18.370 74 2HE LYS 11 2HE LYS 11 -1.632 9.423 18.684 75 1HZ LYS 11 1HZ LYS 11 -3.212 7.185 17.554 76 2HZ LYS 11 2HZ LYS 11 -3.286 7.734 19.092 77 H CYS 12 H CYS 12 -1.962 7.756 11.203 78 HA CYS 12 HA CYS 12 0.147 9.063 9.386 79 1HB CYS 12 1HB CYS 12 -0.547 7.637 7.411 80 2HB CYS 12 2HB CYS 12 0.018 6.602 8.693 81 H THR 13 H THR 13 -0.897 9.752 7.316 82 HA THR 13 HA THR 13 -3.865 10.342 7.407 83 HB THR 13 HB THR 13 -3.982 12.597 7.514 84 HG1 THR 13 HG1 THR 13 -1.420 12.867 6.326 85 1HG2 THR 13 2HG2 THR 13 -2.460 12.342 9.592 86 2HG2 THR 13 3HG2 THR 13 -1.031 12.622 8.556 87 3HG2 THR 13 1HG2 THR 13 -2.215 13.917 8.802 88 H TRP 14 H TRP 14 -4.654 10.826 5.465 89 HA TRP 14 HA TRP 14 -3.054 10.063 2.945 90 1HB TRP 14 1HB TRP 14 -6.078 10.573 3.354 91 2HB TRP 14 2HB TRP 14 -5.344 10.456 1.768 92 HD1 TRP 14 HD1 TRP 14 -6.158 8.227 4.850 93 HE1 TRP 14 HE1 TRP 14 -5.806 5.661 4.338 94 HE3 TRP 14 HE3 TRP 14 -4.038 8.858 0.256 95 HZ2 TRP 14 HZ2 TRP 14 -4.653 4.255 2.120 96 HZ3 TRP 14 HZ3 TRP 14 -3.314 6.861 -1.012 97 HH2 TRP 14 HH2 TRP 14 -3.620 4.597 -0.092 98 H GLY 15 H GLY 15 -1.776 11.639 2.579 99 1HA GLY 15 1HA GLY 15 -1.183 13.892 1.606 100 2HA GLY 15 2HA GLY 15 -2.617 14.593 2.361 101 H GLY 16 H GLY 16 0.182 12.640 3.254 102 1HA GLY 16 1HA GLY 16 1.183 14.219 5.672 103 2HA GLY 16 2HA GLY 16 0.147 12.877 6.037 104 H THR 17 H THR 17 1.994 12.178 7.034 105 HA THR 17 HA THR 17 4.082 10.715 5.360 106 HB THR 17 HB THR 17 3.694 9.819 8.280 107 HG1 THR 17 HG1 THR 17 5.074 11.552 8.856 108 1HG2 THR 17 2HG2 THR 17 5.446 8.706 6.840 109 2HG2 THR 17 3HG2 THR 17 6.227 10.257 6.537 110 3HG2 THR 17 1HG2 THR 17 6.164 9.578 8.181 111 H LYS 18 H LYS 18 4.035 8.665 4.944 112 HA LYS 18 HA LYS 18 1.686 6.770 5.610 113 1HB LYS 18 1HB LYS 18 3.249 6.309 3.082 114 2HB LYS 18 2HB LYS 18 1.717 5.714 3.559 115 1HG LYS 18 1HG LYS 18 2.216 8.537 2.488 116 2HG LYS 18 2HG LYS 18 1.438 7.205 1.664 117 1HD LYS 18 1HD LYS 18 0.346 8.830 4.024 118 2HD LYS 18 2HD LYS 18 -0.252 8.817 2.386 119 1HE LYS 18 1HE LYS 18 -0.505 6.530 4.448 120 2HE LYS 18 2HE LYS 18 -1.785 7.610 3.905 121 1HZ LYS 18 1HZ LYS 18 -1.878 5.470 2.824 122 2HZ LYS 18 2HZ LYS 18 -0.370 5.628 2.213 123 H CYS 19 H CYS 19 2.592 4.612 5.053 124 HA CYS 19 HA CYS 19 4.635 4.329 7.237 125 1HB CYS 19 1HB CYS 19 2.742 2.318 6.017 126 2HB CYS 19 2HB CYS 19 4.199 1.669 6.789 127 H CYS 20 H CYS 20 6.371 3.489 7.203 128 HA CYS 20 HA CYS 20 8.177 4.591 5.738 129 1HB CYS 20 1HB CYS 20 8.414 3.460 7.998 130 2HB CYS 20 2HB CYS 20 8.929 1.964 7.219 131 H ARG 21 H ARG 21 7.478 1.144 5.362 132 HA ARG 21 HA ARG 21 9.499 0.738 3.091 133 1HB ARG 21 1HB ARG 21 7.847 -1.309 4.773 134 2HB ARG 21 2HB ARG 21 8.940 -1.780 3.486 135 1HG ARG 21 1HG ARG 21 10.908 -0.850 4.688 136 2HG ARG 21 2HG ARG 21 9.876 -0.316 6.019 137 1HD ARG 21 1HD ARG 21 9.167 -2.712 6.453 138 2HD ARG 21 2HD ARG 21 10.205 -3.260 5.124 139 1HH1 ARG 21 2HH2 ARG 21 10.318 -4.808 7.045 140 2HH1 ARG 21 1HH2 ARG 21 11.589 -5.338 8.258 141 1HH2 ARG 21 1HH1 ARG 21 13.191 -2.282 8.233 142 2HH2 ARG 21 2HH1 ARG 21 13.114 -3.994 8.887 143 H GLY 22 H GLY 22 7.152 2.053 2.816 144 1HA GLY 22 1HA GLY 22 5.674 2.590 0.851 145 2HA GLY 22 2HA GLY 22 6.260 1.150 0.065 146 H ARG 23 H ARG 23 4.580 1.879 2.948 147 HA ARG 23 HA ARG 23 2.516 -0.337 2.477 148 1HB ARG 23 1HB ARG 23 3.870 0.786 4.941 149 2HB ARG 23 2HB ARG 23 2.384 -0.118 5.140 150 1HG ARG 23 1HG ARG 23 5.049 -1.096 3.954 151 2HG ARG 23 2HG ARG 23 4.452 -1.388 5.583 152 1HD ARG 23 1HD ARG 23 2.477 -2.691 4.643 153 2HD ARG 23 2HD ARG 23 3.087 -2.450 3.008 154 1HH1 ARG 23 2HH2 ARG 23 5.054 -2.845 2.037 155 2HH1 ARG 23 1HH2 ARG 23 6.282 -4.186 1.790 156 1HH2 ARG 23 1HH1 ARG 23 5.485 -5.749 4.760 157 2HH2 ARG 23 2HH1 ARG 23 6.510 -5.727 3.237 158 HA PRO 24 HA PRO 24 -0.480 3.172 2.474 159 1HB PRO 24 1HB PRO 24 -2.773 1.779 1.829 160 2HB PRO 24 2HB PRO 24 -1.433 1.935 0.689 161 1HG PRO 24 1HG PRO 24 -2.005 -0.425 2.570 162 2HG PRO 24 2HG PRO 24 -1.731 -0.489 0.812 163 1HD PRO 24 1HD PRO 24 0.310 -0.933 2.620 164 2HD PRO 24 2HD PRO 24 0.624 -0.101 1.061 165 H CYS 25 H CYS 25 -2.810 3.442 3.357 166 HA CYS 25 HA CYS 25 -2.839 2.653 6.324 167 1HB CYS 25 1HB CYS 25 -2.724 5.368 5.058 168 2HB CYS 25 2HB CYS 25 -4.019 5.196 6.278 169 H ARG 26 H ARG 26 -4.723 2.517 7.281 170 HA ARG 26 HA ARG 26 -7.324 2.545 5.740 171 1HB ARG 26 1HB ARG 26 -6.504 0.075 6.160 172 2HB ARG 26 2HB ARG 26 -6.722 0.385 7.865 173 1HG ARG 26 1HG ARG 26 -8.712 -0.695 7.200 174 2HG ARG 26 2HG ARG 26 -9.204 0.991 7.332 175 1HD ARG 26 1HD ARG 26 -8.934 1.224 4.786 176 2HD ARG 26 2HD ARG 26 -8.452 -0.481 4.708 177 1HH1 ARG 26 2HH2 ARG 26 -9.725 0.398 2.819 178 2HH1 ARG 26 1HH2 ARG 26 -11.344 0.010 2.048 179 1HH2 ARG 26 1HH1 ARG 26 -12.815 -0.856 5.040 180 2HH2 ARG 26 2HH1 ARG 26 -12.974 -0.651 3.223 181 H CYS 27 H CYS 27 -8.431 4.127 6.762 182 HA CYS 27 HA CYS 27 -7.171 5.426 8.981 183 1HB CYS 27 1HB CYS 27 -9.990 6.038 7.892 184 2HB CYS 27 2HB CYS 27 -9.028 7.112 8.856 185 H SER 28 H SER 28 -8.381 6.261 10.887 186 HA SER 28 HA SER 28 -9.206 4.095 12.746 187 1HB SER 28 1HB SER 28 -7.767 6.323 13.089 188 2HB SER 28 2HB SER 28 -9.342 7.132 13.247 189 HG SER 28 HG SER 28 -8.464 6.427 15.197 190 H MET 29 H MET 29 -10.842 5.320 14.316 191 HA MET 29 HA MET 29 -13.377 3.976 13.546 192 1HB MET 29 1HB MET 29 -14.087 4.530 15.824 193 2HB MET 29 2HB MET 29 -12.408 4.017 15.821 194 1HG MET 29 1HG MET 29 -11.703 6.458 16.135 195 2HG MET 29 2HG MET 29 -13.428 6.834 16.353 196 1HE MET 29 2HE MET 29 -13.013 7.803 18.779 197 2HE MET 29 1HE MET 29 -12.136 6.915 20.060 198 3HE MET 29 3HE MET 29 -11.261 7.472 18.603 199 H ILE 30 H ILE 30 -12.595 7.249 14.005 200 HA ILE 30 HA ILE 30 -15.344 8.399 13.260 201 HB ILE 30 HB ILE 30 -12.610 9.834 13.673 202 1HG1 ILE 30 1HG1 ILE 30 -15.193 9.998 15.399 203 2HG1 ILE 30 2HG1 ILE 30 -13.935 8.838 15.732 204 1HG2 ILE 30 3HG2 ILE 30 -15.410 11.097 13.138 205 2HG2 ILE 30 1HG2 ILE 30 -13.952 12.008 13.605 206 3HG2 ILE 30 2HG2 ILE 30 -14.004 11.185 12.051 207 1HD1 ILE 30 1HD1 ILE 30 -12.236 10.664 16.080 208 2HD1 ILE 30 2HD1 ILE 30 -13.524 11.878 15.852 209 3HD1 ILE 30 3HD1 ILE 30 -13.609 10.735 17.209 210 H GLY 31 H GLY 31 -12.123 8.550 11.768 211 1HA GLY 31 1HA GLY 31 -12.411 7.822 9.081 212 2HA GLY 31 2HA GLY 31 -13.364 9.299 9.067 213 H THR 32 H THR 32 -11.868 10.883 10.745 214 HA THR 32 HA THR 32 -9.405 11.538 9.030 215 HB THR 32 HB THR 32 -9.252 13.656 10.361 216 HG1 THR 32 HG1 THR 32 -11.801 12.815 11.338 217 1HG2 THR 32 2HG2 THR 32 -10.519 13.675 8.161 218 2HG2 THR 32 3HG2 THR 32 -12.036 13.298 9.018 219 3HG2 THR 32 1HG2 THR 32 -11.205 14.843 9.312 220 H ASN 33 H ASN 33 -7.467 11.835 9.998 221 HA ASN 33 HA ASN 33 -5.541 11.319 11.297 222 1HB ASN 33 1HB ASN 33 -7.496 10.779 13.666 223 2HB ASN 33 2HB ASN 33 -5.774 10.637 13.757 224 1HD2 ASN 33 1HD2 ASN 33 -5.249 14.199 14.045 225 2HD2 ASN 33 2HD2 ASN 33 -4.483 12.560 13.737 226 H CYS 34 H CYS 34 -5.907 9.769 9.582 227 HA CYS 34 HA CYS 34 -6.878 7.081 9.921 228 1HB CYS 34 1HB CYS 34 -4.606 7.985 8.069 229 2HB CYS 34 2HB CYS 34 -5.511 6.504 7.878 230 H GLU 35 H GLU 35 -5.539 5.041 9.758 231 HA GLU 35 HA GLU 35 -2.813 5.228 11.187 232 1HB GLU 35 1HB GLU 35 -4.346 2.701 11.825 233 2HB GLU 35 2HB GLU 35 -3.089 3.505 12.671 234 1HG GLU 35 1HG GLU 35 -4.601 5.265 13.571 235 2HG GLU 35 2HG GLU 35 -5.979 4.532 12.751 236 HE2 GLU 35 HE2 GLU 35 -6.427 1.978 15.004 237 H CYS 36 H CYS 36 -1.771 3.026 11.021 238 HA CYS 36 HA CYS 36 -1.397 2.571 8.012 239 1HB CYS 36 1HB CYS 36 0.442 2.198 10.485 240 2HB CYS 36 2HB CYS 36 0.829 1.253 9.150 241 H THR 37 H THR 37 -0.963 0.426 7.191 242 HA THR 37 HA THR 37 -2.139 -1.905 8.754 243 HB THR 37 HB THR 37 -4.068 -1.036 7.654 244 HG1 THR 37 HG1 THR 37 -4.596 -2.783 6.306 245 1HG2 THR 37 3HG2 THR 37 -2.608 -1.278 4.890 246 2HG2 THR 37 1HG2 THR 37 -4.331 -0.884 5.113 247 3HG2 THR 37 2HG2 THR 37 -3.096 0.257 5.656 248 HA PRO 38 HA PRO 38 1.332 -4.007 6.717 249 1HB PRO 38 1HB PRO 38 0.606 -6.676 7.266 250 2HB PRO 38 2HB PRO 38 1.228 -5.551 8.469 251 1HG PRO 38 1HG PRO 38 -1.665 -6.332 7.924 252 2HG PRO 38 2HG PRO 38 -0.850 -6.165 9.500 253 1HD PRO 38 1HD PRO 38 -2.458 -4.163 8.433 254 2HD PRO 38 2HD PRO 38 -1.130 -3.759 9.460 255 H ARG 39 H ARG 39 1.925 -5.322 5.028 256 HA ARG 39 HA ARG 39 1.935 -6.215 2.847 257 1HB ARG 39 1HB ARG 39 -0.322 -7.414 3.755 258 2HB ARG 39 2HB ARG 39 -1.170 -6.305 2.709 259 1HG ARG 39 1HG ARG 39 1.012 -8.320 1.836 260 2HG ARG 39 2HG ARG 39 -0.716 -8.633 1.841 261 1HD ARG 39 1HD ARG 39 -1.041 -6.719 0.155 262 2HD ARG 39 2HD ARG 39 0.724 -6.569 0.067 263 1HH1 ARG 39 2HH2 ARG 39 0.066 -6.190 -2.033 264 2HH1 ARG 39 1HH2 ARG 39 0.139 -7.006 -3.675 265 1HH2 ARG 39 1HH1 ARG 39 0.002 -10.181 -2.354 266 2HH2 ARG 39 2HH1 ARG 39 0.105 -9.112 -3.842 267 H LEU 40 H LEU 40 2.336 -5.018 1.131 268 HA LEU 40 HA LEU 40 1.466 -2.198 0.837 269 1HB LEU 40 1HB LEU 40 2.940 -2.232 -1.155 270 2HB LEU 40 2HB LEU 40 3.687 -2.945 0.228 271 HG LEU 40 HG LEU 40 3.100 -5.298 -0.845 272 1HD1 LEU 40 1HD1 LEU 40 2.821 -3.522 -3.367 273 2HD1 LEU 40 2HD1 LEU 40 3.006 -5.295 -3.365 274 3HD1 LEU 40 3HD1 LEU 40 1.557 -4.562 -2.673 275 1HD2 LEU 40 1HD2 LEU 40 5.413 -4.390 -0.637 276 2HD2 LEU 40 2HD2 LEU 40 5.210 -5.242 -2.177 277 3HD2 LEU 40 3HD2 LEU 40 5.213 -3.460 -2.142 278 H ILE 41 H ILE 41 0.830 -1.448 -1.482 279 HA ILE 41 HA ILE 41 -2.017 -2.047 -1.671 280 HB ILE 41 HB ILE 41 -1.954 -0.601 -3.861 281 1HG1 ILE 41 1HG1 ILE 41 0.983 0.003 -3.100 282 2HG1 ILE 41 2HG1 ILE 41 0.572 -1.112 -4.382 283 1HG2 ILE 41 1HG2 ILE 41 -2.409 0.301 -1.518 284 2HG2 ILE 41 2HG2 ILE 41 -0.668 0.597 -1.288 285 3HG2 ILE 41 3HG2 ILE 41 -1.583 1.496 -2.520 286 1HD1 ILE 41 2HD1 ILE 41 -0.671 0.683 -5.635 287 2HD1 ILE 41 3HD1 ILE 41 -0.208 1.863 -4.378 288 3HD1 ILE 41 1HD1 ILE 41 1.043 1.074 -5.363 289 H MET 42 H MET 42 -3.010 -3.633 -2.583 290 HA MET 42 HA MET 42 -1.716 -5.421 -4.691 291 1HB MET 42 1HB MET 42 -2.813 -6.392 -2.563 292 2HB MET 42 2HB MET 42 -4.367 -5.833 -3.151 293 1HG MET 42 1HG MET 42 -3.966 -7.307 -5.275 294 2HG MET 42 2HG MET 42 -2.508 -7.912 -4.475 295 1HE MET 42 2HE MET 42 -6.431 -7.300 -3.908 296 2HE MET 42 1HE MET 42 -6.184 -8.619 -5.089 297 3HE MET 42 3HE MET 42 -6.895 -8.973 -3.486 298 H GLU 43 H GLU 43 -2.218 -5.099 -6.752 299 HA GLU 43 HA GLU 43 -4.246 -3.111 -7.652 300 1HB GLU 43 1HB GLU 43 -2.580 -5.125 -9.294 301 2HB GLU 43 2HB GLU 43 -3.654 -3.946 -9.989 302 1HG GLU 43 1HG GLU 43 -1.516 -2.993 -10.222 303 2HG GLU 43 2HG GLU 43 -2.350 -2.039 -9.015 304 HE2 GLU 43 HE2 GLU 43 0.027 -2.526 -6.592 305 H GLY 44 H GLY 44 -6.175 -3.460 -8.263 306 1HA GLY 44 1HA GLY 44 -8.195 -5.021 -8.893 307 2HA GLY 44 2HA GLY 44 -7.474 -6.252 -7.867 308 H LEU 45 H LEU 45 -7.288 -5.779 -5.565 309 HA LEU 45 HA LEU 45 -9.177 -3.592 -4.483 310 1HB LEU 45 1HB LEU 45 -8.892 -6.479 -3.443 311 2HB LEU 45 2HB LEU 45 -9.755 -5.205 -2.609 312 HG LEU 45 HG LEU 45 -10.536 -6.280 -5.386 313 1HD1 LEU 45 2HD1 LEU 45 -10.810 -8.019 -3.612 314 2HD1 LEU 45 3HD1 LEU 45 -11.784 -6.898 -2.630 315 3HD1 LEU 45 1HD1 LEU 45 -12.387 -7.467 -4.207 316 1HD2 LEU 45 3HD2 LEU 45 -12.085 -4.368 -3.505 317 2HD2 LEU 45 1HD2 LEU 45 -11.371 -3.941 -5.080 318 3HD2 LEU 45 2HD2 LEU 45 -12.721 -5.083 -5.009 319 H SER 46 H SER 46 -7.659 -2.187 -3.833 320 HA SER 46 HA SER 46 -5.102 -3.025 -2.458 321 1HB SER 46 1HB SER 46 -6.234 -0.212 -3.104 322 2HB SER 46 2HB SER 46 -4.655 -0.528 -2.381 323 HG SER 46 HG SER 46 -4.559 -0.292 -4.614 324 H PHE 47 H PHE 47 -4.907 -3.232 -0.390 325 HA PHE 47 HA PHE 47 -5.389 -3.470 1.948 326 1HB PHE 47 1HB PHE 47 -5.466 -1.300 3.136 327 2HB PHE 47 2HB PHE 47 -4.212 -1.370 1.959 328 HD1 PHE 47 HD2 PHE 47 -4.242 0.140 -0.055 329 HD2 PHE 47 HD1 PHE 47 -7.245 0.454 3.001 330 HE1 PHE 47 HE2 PHE 47 -4.927 2.329 -0.942 331 HE2 PHE 47 HE1 PHE 47 -7.927 2.635 2.101 332 HZ PHE 47 HZ PHE 47 -6.785 3.570 0.118 333 H ALA 48 H ALA 48 -7.145 -4.763 1.804 334 HA ALA 48 HA ALA 48 -9.332 -5.593 2.218 335 1HB ALA 48 1HB ALA 48 -9.089 -4.344 4.417 336 2HB ALA 48 2HB ALA 48 -9.766 -2.871 3.685 337 3HB ALA 48 3HB ALA 48 -10.767 -4.327 3.850 338 HXT ALA 48 HO ALA 48 -10.949 -4.572 -0.609 No H/Q in entry = 338 No H/Q in entry = 338
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