NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
4108 | 1erc | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 270 H/Q atoms Start of MODEL 1 1 1H ASP 1 1HN ASP 1 -7.924 2.950 11.438 2 2H ASP 1 2HN ASP 1 -8.284 4.550 11.288 3 3H ASP 1 3HN ASP 1 -9.439 3.443 10.936 4 HA ASP 1 HA ASP 1 -8.457 2.761 9.016 5 1HB ASP 1 2HB ASP 1 -7.744 4.874 7.755 6 2HB ASP 1 3HB ASP 1 -9.350 4.874 8.460 7 H ALA 2 HN ALA 2 -6.766 2.525 7.646 8 HA ALA 2 HA ALA 2 -4.042 2.837 8.737 9 1HB ALA 2 2HB ALA 2 -4.942 1.000 10.140 10 2HB ALA 2 3HB ALA 2 -5.332 0.110 8.667 11 3HB ALA 2 1HB ALA 2 -3.627 0.471 9.073 12 H CYS 3 HN CYS 3 -6.178 1.449 6.219 13 HA CYS 3 HA CYS 3 -4.345 0.105 4.656 14 1HB CYS 3 2HB CYS 3 -6.662 0.254 4.079 15 2HB CYS 3 3HB CYS 3 -6.581 1.985 3.819 16 H GLU 4 HN GLU 4 -5.122 3.496 4.037 17 HA GLU 4 HA GLU 4 -2.816 4.011 2.465 18 1HB GLU 4 2HB GLU 4 -3.297 6.404 2.843 19 2HB GLU 4 3HB GLU 4 -4.727 5.448 2.463 20 1HG GLU 4 2HG GLU 4 -5.544 6.785 4.124 21 2HG GLU 4 3HG GLU 4 -5.154 5.344 5.051 22 H GLN 5 HN GLN 5 -3.146 4.320 5.989 23 HA GLN 5 HA GLN 5 -0.638 5.346 6.639 24 1HB GLN 5 2HB GLN 5 -2.656 4.749 8.149 25 2HB GLN 5 3HB GLN 5 -1.949 3.117 8.190 26 1HG GLN 5 2HG GLN 5 0.092 3.967 9.212 27 2HG GLN 5 3HG GLN 5 -0.575 5.605 9.197 28 1HE2 GLN 5 2HE2 GLN 5 -2.259 5.079 12.268 29 2HE2 GLN 5 1HE2 GLN 5 -1.407 6.161 11.188 30 H ALA 6 HN ALA 6 -1.516 2.019 5.648 31 HA ALA 6 HA ALA 6 0.916 0.708 6.352 32 1HB ALA 6 1HB ALA 6 -1.226 -0.384 5.603 33 2HB ALA 6 2HB ALA 6 -0.838 0.109 3.936 34 3HB ALA 6 3HB ALA 6 0.233 -0.946 4.793 35 H ALA 7 HN ALA 7 -0.169 2.368 3.391 36 HA ALA 7 HA ALA 7 2.280 1.960 1.977 37 1HB ALA 7 3HB ALA 7 -0.223 3.536 1.544 38 2HB ALA 7 1HB ALA 7 1.225 3.965 0.595 39 3HB ALA 7 2HB ALA 7 0.591 2.326 0.548 40 H ILE 8 HN ILE 8 1.242 4.489 4.118 41 HA ILE 8 HA ILE 8 3.442 6.262 3.787 42 HB ILE 8 HB ILE 8 1.343 5.699 5.764 43 1HG1 ILE 8 2HG1 ILE 8 1.534 8.171 6.107 44 2HG1 ILE 8 3HG1 ILE 8 2.874 8.156 4.929 45 1HG2 ILE 8 2HG2 ILE 8 3.945 6.621 6.957 46 2HG2 ILE 8 3HG2 ILE 8 2.333 6.652 7.727 47 3HG2 ILE 8 1HG2 ILE 8 3.067 5.105 7.321 48 1HD1 ILE 8 2HD1 ILE 8 0.053 7.109 4.462 49 2HD1 ILE 8 3HD1 ILE 8 0.706 8.634 3.827 50 3HD1 ILE 8 1HD1 ILE 8 1.377 7.103 3.268 51 H GLN 9 HN GLN 9 3.230 3.127 5.442 52 HA GLN 9 HA GLN 9 5.819 3.466 6.675 53 1HB GLN 9 2HB GLN 9 3.893 2.131 7.582 54 2HB GLN 9 3HB GLN 9 4.207 0.925 6.385 55 1HG GLN 9 2HG GLN 9 5.107 0.528 8.640 56 2HG GLN 9 3HG GLN 9 6.329 0.404 7.349 57 1HE2 GLN 9 2HE2 GLN 9 8.378 2.985 8.604 58 2HE2 GLN 9 1HE2 GLN 9 7.859 2.214 7.116 59 H CYS 10 HN CYS 10 4.890 2.739 3.475 60 HA CYS 10 HA CYS 10 6.154 2.287 1.663 61 1HB CYS 10 2HB CYS 10 7.668 3.819 3.208 62 2HB CYS 10 3HB CYS 10 8.676 2.385 3.314 63 H VAL 11 HN VAL 11 4.960 0.134 2.672 64 HA VAL 11 HA VAL 11 6.852 -2.119 2.414 65 HB VAL 11 HB VAL 11 4.803 -2.858 4.202 66 1HG1 VAL 11 3HG1 VAL 11 6.934 -4.022 3.980 67 2HG1 VAL 11 1HG1 VAL 11 7.775 -2.607 4.633 68 3HG1 VAL 11 2HG1 VAL 11 6.650 -3.519 5.655 69 1HG2 VAL 11 1HG2 VAL 11 4.737 -0.494 4.856 70 2HG2 VAL 11 2HG2 VAL 11 5.374 -1.539 6.159 71 3HG2 VAL 11 3HG2 VAL 11 6.506 -0.579 5.179 72 H GLU 12 HN GLU 12 6.017 -3.097 0.528 73 HA GLU 12 HA GLU 12 3.373 -2.744 -0.498 74 1HB GLU 12 2HB GLU 12 5.507 -4.858 -0.964 75 2HB GLU 12 3HB GLU 12 3.924 -4.953 -1.722 76 1HG GLU 12 2HG GLU 12 4.225 -2.726 -2.756 77 2HG GLU 12 3HG GLU 12 5.811 -2.572 -1.972 78 H SER 13 HN SER 13 4.761 -5.228 1.503 79 HA SER 13 HA SER 13 2.386 -6.783 1.710 80 1HB SER 13 2HB SER 13 4.453 -6.519 3.925 81 2HB SER 13 3HB SER 13 3.456 -7.940 3.559 82 HG SER 13 HG SER 13 5.567 -6.856 1.959 83 H ALA 14 HN ALA 14 3.185 -3.783 3.299 84 HA ALA 14 HA ALA 14 1.436 -4.246 5.563 85 1HB ALA 14 3HB ALA 14 3.231 -2.590 5.671 86 2HB ALA 14 1HB ALA 14 2.394 -1.592 4.453 87 3HB ALA 14 2HB ALA 14 1.656 -1.927 6.045 88 H CYS 15 HN CYS 15 1.099 -2.626 2.278 89 HA CYS 15 HA CYS 15 -1.713 -1.964 2.717 90 1HB CYS 15 2HB CYS 15 -0.102 -2.719 0.172 91 2HB CYS 15 3HB CYS 15 -1.731 -2.052 0.170 92 H GLU 16 HN GLU 16 0.060 -4.818 1.415 93 HA GLU 16 HA GLU 16 -2.210 -6.175 0.549 94 1HB GLU 16 2HB GLU 16 0.368 -6.713 0.333 95 2HB GLU 16 3HB GLU 16 0.087 -7.736 1.752 96 1HG GLU 16 2HG GLU 16 -1.709 -8.920 0.503 97 2HG GLU 16 3HG GLU 16 -1.451 -7.831 -0.884 98 H SER 17 HN SER 17 -0.677 -6.389 3.793 99 HA SER 17 HA SER 17 -2.597 -8.230 4.871 100 1HB SER 17 2HB SER 17 -1.628 -7.475 7.071 101 2HB SER 17 3HB SER 17 -0.466 -8.040 5.864 102 HG SER 17 HG SER 17 0.111 -5.956 5.399 103 H LEU 18 HN LEU 18 -2.344 -4.668 4.947 104 HA LEU 18 HA LEU 18 -4.596 -4.340 6.681 105 1HB LEU 18 2HB LEU 18 -2.927 -2.519 4.909 106 2HB LEU 18 3HB LEU 18 -4.508 -1.977 5.403 107 HG LEU 18 HG LEU 18 -3.032 -1.007 6.692 108 1HD1 LEU 18 3HD1 LEU 18 -5.236 -1.861 7.738 109 2HD1 LEU 18 1HD1 LEU 18 -4.348 -3.230 8.416 110 3HD1 LEU 18 2HD1 LEU 18 -3.967 -1.648 8.984 111 1HD2 LEU 18 3HD2 LEU 18 -1.093 -2.422 6.840 112 2HD2 LEU 18 1HD2 LEU 18 -1.656 -1.965 8.456 113 3HD2 LEU 18 2HD2 LEU 18 -1.994 -3.601 7.842 114 H CYS 19 HN CYS 19 -4.233 -3.502 3.234 115 HA CYS 19 HA CYS 19 -6.938 -2.585 3.241 116 1HB CYS 19 2HB CYS 19 -4.940 -2.965 1.011 117 2HB CYS 19 3HB CYS 19 -6.445 -1.996 0.842 118 H THR 20 HN THR 20 -8.615 -3.620 1.946 119 HA THR 20 HA THR 20 -8.422 -6.473 2.024 120 HB THR 20 HB THR 20 -10.566 -4.769 0.789 121 HG1 THR 20 1HG THR 20 -9.929 -5.864 3.326 122 1HG2 THR 20 3HG2 THR 20 -10.473 -7.725 1.538 123 2HG2 THR 20 1HG2 THR 20 -11.939 -6.835 1.063 124 3HG2 THR 20 2HG2 THR 20 -10.624 -7.056 -0.098 125 H GLU 21 HN GLU 21 -9.372 -4.957 -1.105 126 HA GLU 21 HA GLU 21 -7.142 -5.291 -2.609 127 1HB GLU 21 2HB GLU 21 -7.088 -7.692 -2.108 128 2HB GLU 21 3HB GLU 21 -8.752 -7.894 -2.659 129 1HG GLU 21 2HG GLU 21 -8.037 -7.677 -4.918 130 2HG GLU 21 3HG GLU 21 -6.556 -6.817 -4.450 131 H GLY 22 HN GLY 22 -7.587 -4.828 -4.863 132 1HA GLY 22 1HA GLY 22 -8.820 -4.351 -6.700 133 2HA GLY 22 2HA GLY 22 -10.238 -5.084 -5.934 134 H GLU 23 HN GLU 23 -8.145 -2.357 -5.178 135 HA GLU 23 HA GLU 23 -8.796 -0.087 -5.845 136 1HB GLU 23 2HB GLU 23 -11.274 -0.467 -5.821 137 2HB GLU 23 3HB GLU 23 -11.194 -0.507 -4.049 138 1HG GLU 23 2HG GLU 23 -11.676 1.682 -4.278 139 2HG GLU 23 3HG GLU 23 -9.932 1.886 -4.544 140 H ASP 24 HN ASP 24 -9.674 -1.518 -2.657 141 HA ASP 24 HA ASP 24 -8.625 0.556 -1.075 142 1HB ASP 24 2HB ASP 24 -10.014 -1.584 -0.390 143 2HB ASP 24 3HB ASP 24 -8.525 -2.421 -0.302 144 NH1 ARG 25 NH2 ARG 25 -3.770 -8.715 -1.698 145 NH2 ARG 25 NH1 ARG 25 -4.512 -8.980 0.442 146 H ARG 25 HN ARG 25 -7.159 -2.565 -1.907 147 HA ARG 25 HA ARG 25 -4.527 -1.897 -1.018 148 1HB ARG 25 2HB ARG 25 -5.511 -3.842 -3.165 149 2HB ARG 25 3HB ARG 25 -3.798 -3.584 -2.840 150 1HG ARG 25 2HG ARG 25 -4.062 -4.220 -0.496 151 2HG ARG 25 3HG ARG 25 -5.797 -4.520 -0.772 152 1HD ARG 25 2HD ARG 25 -5.052 -6.251 -2.517 153 2HD ARG 25 3HD ARG 25 -3.387 -5.958 -1.979 154 HE ARG 25 HE ARG 25 -5.205 -6.539 0.214 155 1HH1 ARG 25 2HH2 ARG 25 -3.601 -8.170 -2.542 156 2HH1 ARG 25 1HH2 ARG 25 -3.514 -9.702 -1.674 157 1HH2 ARG 25 2HH1 ARG 25 -4.900 -8.613 1.307 158 2HH2 ARG 25 1HH1 ARG 25 -4.190 -9.945 0.377 159 H THR 26 HN THR 26 -6.006 -1.708 -4.375 160 HA THR 26 HA THR 26 -3.826 -0.976 -5.688 161 HB THR 26 HB THR 26 -6.411 0.478 -6.202 162 HG1 THR 26 1HG THR 26 -5.979 -2.316 -6.310 163 1HG2 THR 26 1HG2 THR 26 -4.377 0.628 -7.733 164 2HG2 THR 26 2HG2 THR 26 -4.533 -1.105 -8.037 165 3HG2 THR 26 3HG2 THR 26 -5.809 0.028 -8.548 166 H GLY 27 HN GLY 27 -5.926 1.485 -3.982 167 1HA GLY 27 1HA GLY 27 -4.403 3.738 -4.899 168 2HA GLY 27 2HA GLY 27 -5.414 3.661 -3.437 169 H CYS 28 HN CYS 28 -4.082 1.684 -2.040 170 HA CYS 28 HA CYS 28 -2.015 3.156 -0.672 171 1HB CYS 28 2HB CYS 28 -3.610 1.605 0.344 172 2HB CYS 28 3HB CYS 28 -2.941 0.241 -0.529 173 OH TYR 29 OH TYR 29 1.623 -6.556 -2.561 174 H TYR 29 HN TYR 29 -2.074 0.252 -2.662 175 HA TYR 29 HA TYR 29 0.681 -0.392 -2.384 176 1HB TYR 29 2HB TYR 29 -1.726 -1.579 -3.319 177 2HB TYR 29 3HB TYR 29 -0.753 -1.447 -4.750 178 HD1 TYR 29 HD1 TYR 29 1.841 -2.394 -4.344 179 HD2 TYR 29 HD2 TYR 29 -1.665 -3.457 -2.065 180 HE1 TYR 29 HE1 TYR 29 2.820 -4.616 -3.772 181 HE2 TYR 29 HE2 TYR 29 -0.725 -5.691 -1.631 182 HH TYR 29 HH TYR 29 1.077 -7.165 -2.039 183 H MET 30 HN MET 30 -1.233 1.139 -5.024 184 HA MET 30 HA MET 30 0.803 1.668 -6.865 185 1HB MET 30 2HB MET 30 -1.699 3.213 -6.191 186 2HB MET 30 3HB MET 30 -0.579 3.706 -7.459 187 1HG MET 30 2HG MET 30 -0.775 1.446 -8.524 188 2HG MET 30 3HG MET 30 -2.034 1.047 -7.381 189 1HE MET 30 2HE MET 30 -4.190 2.927 -7.171 190 2HE MET 30 3HE MET 30 -3.216 4.371 -7.547 191 3HE MET 30 1HE MET 30 -4.630 3.979 -8.543 192 OH TYR 31 OH TYR 31 4.680 8.880 0.264 193 H TYR 31 HN TYR 31 0.071 3.417 -3.809 194 HA TYR 31 HA TYR 31 1.801 5.648 -4.410 195 1HB TYR 31 2HB TYR 31 0.196 5.773 -2.540 196 2HB TYR 31 3HB TYR 31 0.999 4.449 -1.722 197 HD1 TYR 31 HD2 TYR 31 1.306 7.998 -2.639 198 HD2 TYR 31 HD1 TYR 31 3.103 4.692 -0.524 199 HE1 TYR 31 HE2 TYR 31 2.819 9.557 -1.457 200 HE2 TYR 31 HE1 TYR 31 4.588 6.250 0.665 201 HH TYR 31 HH TYR 31 5.181 8.468 0.984 202 H ILE 32 HN ILE 32 2.365 2.725 -2.418 203 HA ILE 32 HA ILE 32 5.111 3.146 -1.892 204 HB ILE 32 HB ILE 32 3.696 0.493 -2.404 205 1HG1 ILE 32 2HG1 ILE 32 3.960 2.081 0.187 206 2HG1 ILE 32 3HG1 ILE 32 2.459 1.804 -0.721 207 1HG2 ILE 32 2HG2 ILE 32 6.270 0.453 -2.269 208 2HG2 ILE 32 3HG2 ILE 32 6.071 0.963 -0.575 209 3HG2 ILE 32 1HG2 ILE 32 5.412 -0.572 -1.148 210 1HD1 ILE 32 1HD1 ILE 32 2.796 -0.648 -0.499 211 2HD1 ILE 32 2HD1 ILE 32 4.175 -0.272 0.572 212 3HD1 ILE 32 3HD1 ILE 32 2.550 0.132 1.067 213 OH TYR 33 OH TYR 33 2.742 -2.540 -11.229 214 H TYR 33 HN TYR 33 3.478 1.484 -4.480 215 HA TYR 33 HA TYR 33 5.642 0.416 -5.925 216 1HB TYR 33 2HB TYR 33 3.263 -0.225 -5.878 217 2HB TYR 33 3HB TYR 33 2.877 1.296 -6.695 218 HD1 TYR 33 HD1 TYR 33 3.340 1.474 -9.180 219 HD2 TYR 33 HD2 TYR 33 4.140 -2.109 -6.935 220 HE1 TYR 33 HE1 TYR 33 2.898 0.102 -11.191 221 HE2 TYR 33 HE2 TYR 33 3.490 -3.482 -8.887 222 HH TYR 33 HH TYR 33 2.930 -3.479 -11.090 223 H SER 34 HN SER 34 4.479 3.740 -5.794 224 HA SER 34 HA SER 34 6.428 4.386 -7.967 225 1HB SER 34 2HB SER 34 3.730 5.630 -7.269 226 2HB SER 34 3HB SER 34 4.969 6.385 -8.272 227 HG SER 34 HG SER 34 4.910 4.428 -9.578 228 H ASN 35 HN ASN 35 6.084 4.481 -4.720 229 HA ASN 35 HA ASN 35 7.639 7.066 -4.479 230 1HB ASN 35 2HB ASN 35 5.694 5.720 -2.569 231 2HB ASN 35 3HB ASN 35 6.885 6.902 -2.076 232 1HD2 ASN 35 2HD2 ASN 35 3.699 8.188 -4.365 233 2HD2 ASN 35 1HD2 ASN 35 4.227 6.510 -4.423 234 H CYS 36 HN CYS 36 7.336 3.766 -3.167 235 HA CYS 36 HA CYS 36 9.707 4.050 -1.522 236 1HB CYS 36 2HB CYS 36 7.488 2.435 -1.411 237 2HB CYS 36 3HB CYS 36 8.682 1.359 -2.175 238 HA PRO 37 HA PRO 37 12.376 2.171 -4.734 239 1HB PRO 37 2HB PRO 37 14.394 1.181 -3.184 240 2HB PRO 37 3HB PRO 37 14.232 2.909 -3.614 241 1HG PRO 37 2HG PRO 37 13.430 1.545 -1.058 242 2HG PRO 37 3HG PRO 37 14.247 3.123 -1.266 243 1HD PRO 37 2HD PRO 37 11.532 2.792 -0.834 244 2HD PRO 37 3HD PRO 37 12.183 4.209 -1.702 245 HA PRO 38 HA PRO 38 13.805 0.463 -5.455 246 1HB PRO 38 2HB PRO 38 13.908 -1.763 -6.991 247 2HB PRO 38 3HB PRO 38 14.496 -1.773 -5.309 248 1HG PRO 38 2HG PRO 38 11.774 -2.651 -6.317 249 2HG PRO 38 3HG PRO 38 12.920 -3.585 -5.298 250 1HD PRO 38 2HD PRO 38 10.856 -2.115 -4.220 251 2HD PRO 38 3HD PRO 38 12.430 -2.266 -3.402 252 OH TYR 39 OH TYR 39 8.527 -4.175 -5.462 253 H TYR 39 HN TYR 39 10.771 1.238 -5.667 254 HA TYR 39 HA TYR 39 10.461 1.006 -8.625 255 1HB TYR 39 2HB TYR 39 8.327 1.834 -6.656 256 2HB TYR 39 3HB TYR 39 8.212 1.274 -8.330 257 HD1 TYR 39 HD1 TYR 39 9.056 -1.165 -8.796 258 HD2 TYR 39 HD2 TYR 39 8.088 0.311 -4.859 259 HE1 TYR 39 HE1 TYR 39 9.017 -3.483 -7.918 260 HE2 TYR 39 HE2 TYR 39 7.963 -2.012 -4.021 261 HH TYR 39 HH TYR 39 8.006 -4.278 -4.647 262 H VAL 40 HN VAL 40 9.519 3.368 -6.132 263 HA VAL 40 HA VAL 40 9.456 5.602 -6.103 264 HB VAL 40 HB VAL 40 11.978 5.843 -7.653 265 1HG1 VAL 40 3HG1 VAL 40 10.864 7.800 -6.460 266 2HG1 VAL 40 1HG1 VAL 40 11.159 6.956 -4.941 267 3HG1 VAL 40 2HG1 VAL 40 12.525 7.479 -5.933 268 1HG2 VAL 40 3HG2 VAL 40 11.789 4.583 -4.888 269 2HG2 VAL 40 1HG2 VAL 40 12.523 3.847 -6.336 270 3HG2 VAL 40 2HG2 VAL 40 13.283 5.236 -5.563 Start of MODEL 2 Raw file had 270 H/Q atoms Start of MODEL 2 1 1H ASP 1 2HN ASP 1 -10.309 1.726 5.125 2 2H ASP 1 3HN ASP 1 -10.788 3.095 4.297 3 3H ASP 1 1HN ASP 1 -9.498 2.254 3.800 4 HA ASP 1 HA ASP 1 -8.611 4.086 4.748 5 1HB ASP 1 2HB ASP 1 -8.992 4.890 6.944 6 2HB ASP 1 3HB ASP 1 -10.557 4.670 6.192 7 H ALA 2 HN ALA 2 -7.199 3.899 7.104 8 HA ALA 2 HA ALA 2 -5.488 3.014 8.147 9 1HB ALA 2 1HB ALA 2 -7.130 1.151 8.621 10 2HB ALA 2 2HB ALA 2 -6.333 0.237 7.314 11 3HB ALA 2 3HB ALA 2 -5.400 0.785 8.732 12 H CYS 3 HN CYS 3 -6.087 1.627 5.021 13 HA CYS 3 HA CYS 3 -3.882 0.661 3.879 14 1HB CYS 3 2HB CYS 3 -5.948 2.703 2.995 15 2HB CYS 3 3HB CYS 3 -4.699 2.200 1.892 16 H GLU 4 HN GLU 4 -4.459 4.184 4.204 17 HA GLU 4 HA GLU 4 -2.042 5.075 3.002 18 1HB GLU 4 2HB GLU 4 -3.677 6.229 5.273 19 2HB GLU 4 3HB GLU 4 -2.354 7.111 4.502 20 1HG GLU 4 2HG GLU 4 -3.417 7.359 2.454 21 2HG GLU 4 3HG GLU 4 -4.483 5.978 2.682 22 H GLN 5 HN GLN 5 -2.754 4.128 6.361 23 HA GLN 5 HA GLN 5 -0.274 4.883 7.508 24 1HB GLN 5 2HB GLN 5 -2.713 3.997 8.484 25 2HB GLN 5 3HB GLN 5 -1.782 2.501 8.596 26 1HG GLN 5 2HG GLN 5 -1.585 3.593 10.696 27 2HG GLN 5 3HG GLN 5 -0.031 3.854 9.883 28 1HE2 GLN 5 2HE2 GLN 5 -2.626 7.047 10.416 29 2HE2 GLN 5 1HE2 GLN 5 -3.290 5.424 10.418 30 H ALA 6 HN ALA 6 -1.325 1.894 5.914 31 HA ALA 6 HA ALA 6 1.096 0.376 6.391 32 1HB ALA 6 1HB ALA 6 -1.143 0.312 4.337 33 2HB ALA 6 2HB ALA 6 0.363 -0.464 3.929 34 3HB ALA 6 3HB ALA 6 -0.542 -0.965 5.373 35 H ALA 7 HN ALA 7 0.023 2.377 3.650 36 HA ALA 7 HA ALA 7 2.568 2.187 2.388 37 1HB ALA 7 3HB ALA 7 0.035 3.740 1.822 38 2HB ALA 7 1HB ALA 7 1.500 3.903 0.807 39 3HB ALA 7 2HB ALA 7 0.712 2.337 0.996 40 H ILE 8 HN ILE 8 1.580 4.429 4.842 41 HA ILE 8 HA ILE 8 3.496 6.454 4.351 42 HB ILE 8 HB ILE 8 1.865 5.387 6.628 43 1HG1 ILE 8 2HG1 ILE 8 1.923 7.942 7.182 44 2HG1 ILE 8 3HG1 ILE 8 2.583 8.135 5.558 45 1HG2 ILE 8 2HG2 ILE 8 4.426 6.838 7.225 46 2HG2 ILE 8 3HG2 ILE 8 3.078 6.532 8.355 47 3HG2 ILE 8 1HG2 ILE 8 3.985 5.169 7.722 48 1HD1 ILE 8 1HD1 ILE 8 -0.057 6.809 6.334 49 2HD1 ILE 8 2HD1 ILE 8 0.126 8.441 5.703 50 3HD1 ILE 8 3HD1 ILE 8 0.534 7.075 4.677 51 H GLN 9 HN GLN 9 3.716 3.135 5.746 52 HA GLN 9 HA GLN 9 6.411 3.701 6.714 53 1HB GLN 9 2HB GLN 9 4.656 2.359 7.909 54 2HB GLN 9 3HB GLN 9 4.932 1.072 6.743 55 1HG GLN 9 2HG GLN 9 7.474 2.089 7.874 56 2HG GLN 9 3HG GLN 9 6.347 1.665 9.137 57 1HE2 GLN 9 2HE2 GLN 9 8.237 -1.259 7.025 58 2HE2 GLN 9 1HE2 GLN 9 8.340 0.432 6.536 59 H CYS 10 HN CYS 10 5.191 2.854 3.670 60 HA CYS 10 HA CYS 10 6.284 2.424 1.732 61 1HB CYS 10 2HB CYS 10 8.151 3.665 3.163 62 2HB CYS 10 3HB CYS 10 8.959 2.103 3.078 63 H VAL 11 HN VAL 11 4.973 0.276 2.960 64 HA VAL 11 HA VAL 11 6.694 -2.057 2.407 65 HB VAL 11 HB VAL 11 4.816 -2.862 4.206 66 1HG1 VAL 11 2HG1 VAL 11 7.068 -3.808 3.936 67 2HG1 VAL 11 3HG1 VAL 11 7.772 -2.322 4.619 68 3HG1 VAL 11 1HG1 VAL 11 6.736 -3.355 5.615 69 1HG2 VAL 11 3HG2 VAL 11 4.499 -0.536 4.865 70 2HG2 VAL 11 1HG2 VAL 11 5.275 -1.518 6.146 71 3HG2 VAL 11 2HG2 VAL 11 6.264 -0.412 5.154 72 H GLU 12 HN GLU 12 5.776 -2.817 0.452 73 HA GLU 12 HA GLU 12 3.067 -2.512 -0.402 74 1HB GLU 12 2HB GLU 12 5.203 -4.566 -0.990 75 2HB GLU 12 3HB GLU 12 3.562 -4.718 -1.646 76 1HG GLU 12 2HG GLU 12 3.750 -2.590 -2.825 77 2HG GLU 12 3HG GLU 12 5.381 -2.332 -2.164 78 H SER 13 HN SER 13 4.649 -5.048 1.385 79 HA SER 13 HA SER 13 2.419 -6.703 1.614 80 1HB SER 13 2HB SER 13 4.515 -6.538 3.797 81 2HB SER 13 3HB SER 13 3.651 -7.967 3.198 82 HG SER 13 HG SER 13 4.827 -7.536 1.136 83 H ALA 14 HN ALA 14 3.092 -3.765 3.396 84 HA ALA 14 HA ALA 14 1.270 -4.389 5.563 85 1HB ALA 14 1HB ALA 14 2.939 -2.637 5.857 86 2HB ALA 14 2HB ALA 14 2.152 -1.658 4.597 87 3HB ALA 14 3HB ALA 14 1.293 -2.062 6.106 88 H CYS 15 HN CYS 15 0.941 -2.645 2.356 89 HA CYS 15 HA CYS 15 -1.875 -2.128 2.651 90 1HB CYS 15 2HB CYS 15 -0.252 -2.875 0.130 91 2HB CYS 15 3HB CYS 15 -1.832 -2.111 0.165 92 H GLU 16 HN GLU 16 -0.049 -4.866 1.226 93 HA GLU 16 HA GLU 16 -2.049 -6.393 0.141 94 1HB GLU 16 2HB GLU 16 0.411 -6.841 0.055 95 2HB GLU 16 3HB GLU 16 0.318 -7.346 1.751 96 1HG GLU 16 2HG GLU 16 0.448 -9.313 0.616 97 2HG GLU 16 3HG GLU 16 -1.265 -9.180 1.033 98 H SER 17 HN SER 17 -1.143 -6.271 3.578 99 HA SER 17 HA SER 17 -3.253 -8.234 4.263 100 1HB SER 17 2HB SER 17 -2.181 -8.037 6.544 101 2HB SER 17 3HB SER 17 -1.201 -8.724 5.244 102 HG SER 17 HG SER 17 -0.208 -6.665 4.953 103 H LEU 18 HN LEU 18 -2.480 -4.826 4.666 104 HA LEU 18 HA LEU 18 -4.386 -4.306 6.758 105 1HB LEU 18 2HB LEU 18 -2.243 -3.162 6.540 106 2HB LEU 18 3HB LEU 18 -2.758 -2.445 4.995 107 HG LEU 18 HG LEU 18 -4.379 -1.116 5.987 108 1HD1 LEU 18 1HD1 LEU 18 -3.752 -2.717 8.538 109 2HD1 LEU 18 2HD1 LEU 18 -4.643 -1.213 8.628 110 3HD1 LEU 18 3HD1 LEU 18 -5.350 -2.567 7.770 111 1HD2 LEU 18 2HD2 LEU 18 -1.747 -1.118 7.504 112 2HD2 LEU 18 3HD2 LEU 18 -2.354 -0.030 6.216 113 3HD2 LEU 18 1HD2 LEU 18 -2.995 0.091 7.845 114 H CYS 19 HN CYS 19 -4.336 -3.777 3.228 115 HA CYS 19 HA CYS 19 -6.956 -2.398 3.317 116 1HB CYS 19 2HB CYS 19 -5.111 -3.206 1.053 117 2HB CYS 19 3HB CYS 19 -6.639 -2.344 0.784 118 H THR 20 HN THR 20 -8.623 -3.386 1.749 119 HA THR 20 HA THR 20 -8.815 -6.289 2.057 120 HB THR 20 HB THR 20 -10.499 -4.473 0.304 121 HG1 THR 20 1HG THR 20 -10.538 -4.334 2.758 122 1HG2 THR 20 3HG2 THR 20 -10.451 -6.978 -0.348 123 2HG2 THR 20 1HG2 THR 20 -10.881 -7.340 1.319 124 3HG2 THR 20 2HG2 THR 20 -12.005 -6.480 0.254 125 H GLU 21 HN GLU 21 -9.402 -5.081 -1.212 126 HA GLU 21 HA GLU 21 -6.969 -5.632 -2.473 127 1HB GLU 21 2HB GLU 21 -7.522 -7.953 -1.444 128 2HB GLU 21 3HB GLU 21 -8.904 -8.007 -2.504 129 1HG GLU 21 2HG GLU 21 -7.571 -8.249 -4.389 130 2HG GLU 21 3HG GLU 21 -6.183 -7.422 -3.686 131 H GLY 22 HN GLY 22 -7.312 -5.415 -4.774 132 1HA GLY 22 1HA GLY 22 -8.525 -5.662 -6.743 133 2HA GLY 22 2HA GLY 22 -10.055 -5.524 -5.869 134 H GLU 23 HN GLU 23 -8.739 -3.296 -4.329 135 HA GLU 23 HA GLU 23 -8.788 -0.973 -6.073 136 1HB GLU 23 2HB GLU 23 -11.358 -2.106 -5.432 137 2HB GLU 23 3HB GLU 23 -11.169 -0.699 -4.394 138 1HG GLU 23 2HG GLU 23 -12.154 0.225 -6.267 139 2HG GLU 23 3HG GLU 23 -10.461 0.574 -6.556 140 H ASP 24 HN ASP 24 -9.779 -2.096 -2.773 141 HA ASP 24 HA ASP 24 -8.964 0.180 -1.395 142 1HB ASP 24 2HB ASP 24 -10.182 -1.995 -0.530 143 2HB ASP 24 3HB ASP 24 -8.608 -2.659 -0.320 144 NH1 ARG 25 NH2 ARG 25 -3.743 -8.878 -1.315 145 NH2 ARG 25 NH1 ARG 25 -5.611 -8.833 0.045 146 H ARG 25 HN ARG 25 -7.179 -2.825 -2.018 147 HA ARG 25 HA ARG 25 -4.690 -1.990 -1.028 148 1HB ARG 25 2HB ARG 25 -5.420 -3.970 -3.230 149 2HB ARG 25 3HB ARG 25 -3.730 -3.530 -2.952 150 1HG ARG 25 2HG ARG 25 -3.866 -4.151 -0.590 151 2HG ARG 25 3HG ARG 25 -5.577 -4.565 -0.810 152 1HD ARG 25 2HD ARG 25 -4.635 -6.265 -2.607 153 2HD ARG 25 3HD ARG 25 -3.090 -6.022 -1.803 154 HE ARG 25 HE ARG 25 -5.277 -6.462 0.064 155 1HH1 ARG 25 2HH2 ARG 25 -2.927 -8.369 -1.652 156 2HH1 ARG 25 1HH2 ARG 25 -3.730 -9.897 -1.353 157 1HH2 ARG 25 2HH1 ARG 25 -6.334 -8.268 0.492 158 2HH2 ARG 25 1HH1 ARG 25 -5.790 -9.822 -0.129 159 H THR 26 HN THR 26 -5.993 -1.773 -4.424 160 HA THR 26 HA THR 26 -3.923 -0.807 -5.699 161 HB THR 26 HB THR 26 -6.717 0.324 -6.093 162 HG1 THR 26 1HG THR 26 -6.779 -1.557 -7.501 163 1HG2 THR 26 2HG2 THR 26 -4.419 -0.095 -8.039 164 2HG2 THR 26 3HG2 THR 26 -6.055 0.483 -8.416 165 3HG2 THR 26 1HG2 THR 26 -4.997 1.467 -7.420 166 H GLY 27 HN GLY 27 -6.081 1.517 -3.941 167 1HA GLY 27 1HA GLY 27 -4.622 3.823 -4.623 168 2HA GLY 27 2HA GLY 27 -5.547 3.628 -3.121 169 H CYS 28 HN CYS 28 -4.089 1.546 -1.954 170 HA CYS 28 HA CYS 28 -2.008 3.023 -0.580 171 1HB CYS 28 2HB CYS 28 -3.544 1.406 0.399 172 2HB CYS 28 3HB CYS 28 -2.848 0.078 -0.493 173 OH TYR 29 OH TYR 29 0.692 -6.819 -3.346 174 H TYR 29 HN TYR 29 -2.169 0.306 -2.815 175 HA TYR 29 HA TYR 29 0.577 -0.502 -2.536 176 1HB TYR 29 2HB TYR 29 -1.847 -1.504 -3.711 177 2HB TYR 29 3HB TYR 29 -0.776 -1.237 -5.059 178 HD1 TYR 29 HD2 TYR 29 -1.380 -3.049 -1.974 179 HD2 TYR 29 HD1 TYR 29 1.161 -2.793 -5.439 180 HE1 TYR 29 HE2 TYR 29 -0.736 -5.407 -1.661 181 HE2 TYR 29 HE1 TYR 29 1.761 -5.186 -5.154 182 HH TYR 29 HH TYR 29 0.102 -7.227 -2.688 183 H MET 30 HN MET 30 -1.294 1.238 -5.031 184 HA MET 30 HA MET 30 0.608 1.992 -6.891 185 1HB MET 30 2HB MET 30 -1.779 3.446 -5.739 186 2HB MET 30 3HB MET 30 -0.797 4.120 -7.034 187 1HG MET 30 2HG MET 30 -1.950 1.344 -7.299 188 2HG MET 30 3HG MET 30 -2.910 2.771 -7.683 189 1HE MET 30 2HE MET 30 -2.526 4.343 -9.693 190 2HE MET 30 3HE MET 30 -0.918 4.798 -9.089 191 3HE MET 30 1HE MET 30 -1.113 4.280 -10.764 192 OH TYR 31 OH TYR 31 3.346 9.577 0.490 193 H TYR 31 HN TYR 31 -0.104 3.546 -3.719 194 HA TYR 31 HA TYR 31 1.566 5.797 -4.038 195 1HB TYR 31 2HB TYR 31 -0.090 5.334 -2.189 196 2HB TYR 31 3HB TYR 31 1.067 4.248 -1.447 197 HD1 TYR 31 HD1 TYR 31 3.450 5.219 -0.810 198 HD2 TYR 31 HD2 TYR 31 -0.113 7.523 -1.506 199 HE1 TYR 31 HE1 TYR 31 4.490 7.170 0.282 200 HE2 TYR 31 HE2 TYR 31 0.819 9.367 -0.194 201 HH TYR 31 HH TYR 31 4.230 9.397 0.842 202 H ILE 32 HN ILE 32 2.306 2.763 -2.332 203 HA ILE 32 HA ILE 32 5.046 3.327 -1.777 204 HB ILE 32 HB ILE 32 3.646 0.653 -2.193 205 1HG1 ILE 32 2HG1 ILE 32 3.942 2.351 0.335 206 2HG1 ILE 32 3HG1 ILE 32 2.437 2.073 -0.555 207 1HG2 ILE 32 3HG2 ILE 32 6.177 0.548 -2.099 208 2HG2 ILE 32 1HG2 ILE 32 6.078 1.251 -0.468 209 3HG2 ILE 32 2HG2 ILE 32 5.372 -0.337 -0.823 210 1HD1 ILE 32 3HD1 ILE 32 2.786 -0.391 -0.260 211 2HD1 ILE 32 1HD1 ILE 32 4.061 0.066 0.903 212 3HD1 ILE 32 2HD1 ILE 32 2.382 0.481 1.219 213 OH TYR 33 OH TYR 33 3.732 -1.786 -11.565 214 H TYR 33 HN TYR 33 3.391 1.645 -4.335 215 HA TYR 33 HA TYR 33 5.510 0.692 -5.895 216 1HB TYR 33 2HB TYR 33 3.147 0.024 -5.849 217 2HB TYR 33 3HB TYR 33 2.711 1.582 -6.545 218 HD1 TYR 33 HD1 TYR 33 3.611 1.995 -9.030 219 HD2 TYR 33 HD2 TYR 33 3.505 -1.850 -7.064 220 HE1 TYR 33 HE1 TYR 33 3.644 0.858 -11.230 221 HE2 TYR 33 HE2 TYR 33 3.482 -2.972 -9.254 222 HH TYR 33 HH TYR 33 3.687 -1.175 -12.320 223 H SER 34 HN SER 34 4.215 3.965 -5.565 224 HA SER 34 HA SER 34 5.777 4.925 -7.918 225 1HB SER 34 2HB SER 34 3.794 6.403 -6.176 226 2HB SER 34 3HB SER 34 4.544 6.928 -7.685 227 HG SER 34 HG SER 34 2.947 4.598 -7.405 228 H ASN 35 HN ASN 35 5.948 4.692 -4.460 229 HA ASN 35 HA ASN 35 7.758 7.081 -4.318 230 1HB ASN 35 2HB ASN 35 5.985 5.692 -2.249 231 2HB ASN 35 3HB ASN 35 7.288 6.770 -1.775 232 1HD2 ASN 35 2HD2 ASN 35 3.888 8.373 -3.456 233 2HD2 ASN 35 1HD2 ASN 35 4.258 6.667 -3.584 234 H CYS 36 HN CYS 36 7.586 3.739 -3.325 235 HA CYS 36 HA CYS 36 10.005 3.883 -1.722 236 1HB CYS 36 2HB CYS 36 7.666 2.444 -1.579 237 2HB CYS 36 3HB CYS 36 8.739 1.292 -2.399 238 HA PRO 37 HA PRO 37 12.406 1.804 -5.080 239 1HB PRO 37 2HB PRO 37 14.206 0.356 -3.581 240 2HB PRO 37 3HB PRO 37 14.367 2.113 -3.849 241 1HG PRO 37 2HG PRO 37 13.101 0.691 -1.506 242 2HG PRO 37 3HG PRO 37 14.315 2.010 -1.442 243 1HD PRO 37 2HD PRO 37 11.671 2.450 -1.120 244 2HD PRO 37 3HD PRO 37 12.636 3.636 -2.018 245 HA PRO 38 HA PRO 38 13.761 -0.324 -5.801 246 1HB PRO 38 2HB PRO 38 13.183 -2.114 -7.762 247 2HB PRO 38 3HB PRO 38 13.757 -2.613 -6.148 248 1HG PRO 38 2HG PRO 38 10.877 -2.476 -7.113 249 2HG PRO 38 3HG PRO 38 11.695 -3.860 -6.335 250 1HD PRO 38 2HD PRO 38 10.190 -2.127 -4.878 251 2HD PRO 38 3HD PRO 38 11.714 -2.774 -4.218 252 OH TYR 39 OH TYR 39 6.255 -3.124 -6.654 253 H TYR 39 HN TYR 39 10.410 0.333 -6.312 254 HA TYR 39 HA TYR 39 10.348 1.028 -9.027 255 1HB TYR 39 2HB TYR 39 8.789 2.462 -6.842 256 2HB TYR 39 3HB TYR 39 8.408 2.307 -8.543 257 HD1 TYR 39 HD2 TYR 39 8.555 0.551 -5.272 258 HD2 TYR 39 HD1 TYR 39 7.395 0.279 -9.415 259 HE1 TYR 39 HE2 TYR 39 7.501 -1.621 -4.822 260 HE2 TYR 39 HE1 TYR 39 6.225 -1.838 -8.930 261 HH TYR 39 HH TYR 39 6.216 -3.325 -5.706 262 H VAL 40 HN VAL 40 10.633 3.361 -6.255 263 HA VAL 40 HA VAL 40 11.893 5.350 -7.936 264 HB VAL 40 HB VAL 40 11.438 5.102 -4.997 265 1HG1 VAL 40 3HG1 VAL 40 12.328 7.460 -6.664 266 2HG1 VAL 40 1HG1 VAL 40 11.846 7.560 -4.952 267 3HG1 VAL 40 2HG1 VAL 40 13.278 6.638 -5.401 268 1HG2 VAL 40 1HG2 VAL 40 9.977 6.386 -7.338 269 2HG2 VAL 40 2HG2 VAL 40 9.342 5.190 -6.202 270 3HG2 VAL 40 3HG2 VAL 40 9.639 6.854 -5.678 Start of MODEL 3 Raw file had 270 H/Q atoms Start of MODEL 3 1 1H ASP 1 1HN ASP 1 -9.329 2.012 4.975 2 2H ASP 1 2HN ASP 1 -10.146 1.825 6.420 3 3H ASP 1 3HN ASP 1 -10.512 3.058 5.366 4 HA ASP 1 HA ASP 1 -8.493 4.142 5.792 5 1HB ASP 1 2HB ASP 1 -8.523 4.523 8.217 6 2HB ASP 1 3HB ASP 1 -10.185 4.364 7.682 7 H ALA 2 HN ALA 2 -6.632 4.006 7.558 8 HA ALA 2 HA ALA 2 -4.624 3.269 8.126 9 1HB ALA 2 1HB ALA 2 -5.935 0.564 8.091 10 2HB ALA 2 2HB ALA 2 -4.267 0.898 8.647 11 3HB ALA 2 3HB ALA 2 -5.648 1.617 9.496 12 H CYS 3 HN CYS 3 -5.953 1.726 5.306 13 HA CYS 3 HA CYS 3 -3.866 0.572 4.031 14 1HB CYS 3 2HB CYS 3 -6.062 2.417 3.092 15 2HB CYS 3 3HB CYS 3 -4.865 1.887 1.926 16 H GLU 4 HN GLU 4 -4.465 4.127 3.824 17 HA GLU 4 HA GLU 4 -1.968 4.726 2.569 18 1HB GLU 4 2HB GLU 4 -3.749 6.479 4.291 19 2HB GLU 4 3HB GLU 4 -2.356 7.050 3.381 20 1HG GLU 4 2HG GLU 4 -4.218 5.475 1.671 21 2HG GLU 4 3HG GLU 4 -4.934 6.949 2.352 22 H GLN 5 HN GLN 5 -2.791 4.331 6.029 23 HA GLN 5 HA GLN 5 -0.310 5.402 7.024 24 1HB GLN 5 2HB GLN 5 -2.535 4.983 8.326 25 2HB GLN 5 3HB GLN 5 -2.092 3.270 8.308 26 1HG GLN 5 2HG GLN 5 0.130 4.088 9.433 27 2HG GLN 5 3HG GLN 5 -0.827 5.508 9.866 28 1HE2 GLN 5 2HE2 GLN 5 -3.211 3.096 11.666 29 2HE2 GLN 5 1HE2 GLN 5 -3.419 4.228 10.347 30 H ALA 6 HN ALA 6 -1.368 2.132 6.058 31 HA ALA 6 HA ALA 6 1.021 0.723 6.798 32 1HB ALA 6 3HB ALA 6 -1.215 0.296 4.764 33 2HB ALA 6 1HB ALA 6 0.169 -0.763 4.826 34 3HB ALA 6 2HB ALA 6 -0.878 -0.575 6.254 35 H ALA 7 HN ALA 7 -0.092 2.302 3.786 36 HA ALA 7 HA ALA 7 2.313 1.747 2.446 37 1HB ALA 7 2HB ALA 7 0.081 3.674 1.778 38 2HB ALA 7 3HB ALA 7 1.459 3.311 0.693 39 3HB ALA 7 1HB ALA 7 0.377 2.039 1.176 40 H ILE 8 HN ILE 8 1.554 4.440 4.505 41 HA ILE 8 HA ILE 8 3.738 6.122 3.887 42 HB ILE 8 HB ILE 8 1.828 5.719 6.049 43 1HG1 ILE 8 2HG1 ILE 8 1.947 8.081 6.355 44 2HG1 ILE 8 3HG1 ILE 8 3.480 8.198 5.465 45 1HG2 ILE 8 3HG2 ILE 8 4.552 6.567 7.006 46 2HG2 ILE 8 1HG2 ILE 8 3.016 6.731 7.888 47 3HG2 ILE 8 2HG2 ILE 8 3.629 5.112 7.506 48 1HD1 ILE 8 2HD1 ILE 8 0.975 7.075 4.194 49 2HD1 ILE 8 3HD1 ILE 8 1.286 8.814 4.253 50 3HD1 ILE 8 1HD1 ILE 8 2.410 7.728 3.400 51 H GLN 9 HN GLN 9 3.739 3.083 5.758 52 HA GLN 9 HA GLN 9 6.503 3.523 6.558 53 1HB GLN 9 2HB GLN 9 4.778 2.272 7.844 54 2HB GLN 9 3HB GLN 9 4.954 0.945 6.698 55 1HG GLN 9 2HG GLN 9 7.588 1.870 7.686 56 2HG GLN 9 3HG GLN 9 6.512 1.550 9.021 57 1HE2 GLN 9 2HE2 GLN 9 8.084 -1.534 6.825 58 2HE2 GLN 9 1HE2 GLN 9 8.183 0.134 6.277 59 H CYS 10 HN CYS 10 5.144 2.623 3.557 60 HA CYS 10 HA CYS 10 6.089 2.302 1.669 61 1HB CYS 10 2HB CYS 10 8.453 3.053 3.154 62 2HB CYS 10 3HB CYS 10 8.865 1.834 1.958 63 H VAL 11 HN VAL 11 4.803 0.221 2.862 64 HA VAL 11 HA VAL 11 6.367 -2.180 2.197 65 HB VAL 11 HB VAL 11 4.609 -2.895 4.158 66 1HG1 VAL 11 2HG1 VAL 11 6.807 -3.895 3.709 67 2HG1 VAL 11 3HG1 VAL 11 7.608 -2.416 4.291 68 3HG1 VAL 11 1HG1 VAL 11 6.656 -3.416 5.407 69 1HG2 VAL 11 2HG2 VAL 11 4.406 -0.562 4.780 70 2HG2 VAL 11 3HG2 VAL 11 5.219 -1.563 6.019 71 3HG2 VAL 11 1HG2 VAL 11 6.190 -0.504 4.961 72 H GLU 12 HN GLU 12 5.389 -3.045 0.379 73 HA GLU 12 HA GLU 12 2.587 -2.823 -0.313 74 1HB GLU 12 2HB GLU 12 4.758 -4.830 -1.064 75 2HB GLU 12 3HB GLU 12 3.112 -4.940 -1.652 76 1HG GLU 12 2HG GLU 12 3.272 -2.831 -2.856 77 2HG GLU 12 3HG GLU 12 4.877 -2.521 -2.185 78 H SER 13 HN SER 13 4.563 -4.976 1.577 79 HA SER 13 HA SER 13 2.650 -6.923 2.188 80 1HB SER 13 2HB SER 13 5.000 -7.153 2.966 81 2HB SER 13 3HB SER 13 4.846 -5.717 3.987 82 HG SER 13 HG SER 13 3.310 -8.078 4.334 83 H ALA 14 HN ALA 14 3.070 -3.844 3.875 84 HA ALA 14 HA ALA 14 1.161 -4.497 5.908 85 1HB ALA 14 1HB ALA 14 2.126 -1.779 4.948 86 2HB ALA 14 2HB ALA 14 1.173 -2.111 6.424 87 3HB ALA 14 3HB ALA 14 2.809 -2.755 6.267 88 H CYS 15 HN CYS 15 0.935 -2.904 2.650 89 HA CYS 15 HA CYS 15 -1.873 -2.249 2.869 90 1HB CYS 15 2HB CYS 15 -0.144 -3.095 0.478 91 2HB CYS 15 3HB CYS 15 -1.753 -2.416 0.349 92 H GLU 16 HN GLU 16 -0.128 -5.152 1.647 93 HA GLU 16 HA GLU 16 -2.280 -6.552 0.588 94 1HB GLU 16 2HB GLU 16 0.386 -7.007 0.911 95 2HB GLU 16 3HB GLU 16 -0.202 -8.121 2.124 96 1HG GLU 16 2HG GLU 16 -1.279 -8.145 -0.740 97 2HG GLU 16 3HG GLU 16 0.292 -8.837 -0.360 98 H SER 17 HN SER 17 -1.063 -6.483 3.934 99 HA SER 17 HA SER 17 -3.235 -8.198 4.884 100 1HB SER 17 2HB SER 17 -1.956 -7.724 7.108 101 2HB SER 17 3HB SER 17 -1.279 -8.785 5.870 102 HG SER 17 HG SER 17 0.035 -7.114 5.129 103 H LEU 18 HN LEU 18 -2.756 -4.733 4.671 104 HA LEU 18 HA LEU 18 -4.692 -4.157 6.789 105 1HB LEU 18 2HB LEU 18 -2.825 -2.566 5.134 106 2HB LEU 18 3HB LEU 18 -4.408 -1.891 5.083 107 HG LEU 18 HG LEU 18 -3.286 -0.811 6.655 108 1HD1 LEU 18 2HD1 LEU 18 -5.693 -1.406 7.215 109 2HD1 LEU 18 3HD1 LEU 18 -5.149 -2.765 8.201 110 3HD1 LEU 18 1HD1 LEU 18 -4.727 -1.186 8.713 111 1HD2 LEU 18 2HD2 LEU 18 -1.542 -2.427 7.334 112 2HD2 LEU 18 3HD2 LEU 18 -2.339 -1.643 8.719 113 3HD2 LEU 18 1HD2 LEU 18 -2.762 -3.313 8.286 114 H CYS 19 HN CYS 19 -4.574 -4.139 3.278 115 HA CYS 19 HA CYS 19 -7.101 -2.691 3.133 116 1HB CYS 19 2HB CYS 19 -4.998 -3.367 1.065 117 2HB CYS 19 3HB CYS 19 -6.482 -2.424 0.731 118 H THR 20 HN THR 20 -8.830 -3.665 1.716 119 HA THR 20 HA THR 20 -8.823 -6.572 1.696 120 HB THR 20 HB THR 20 -10.755 -4.743 0.224 121 HG1 THR 20 1HG THR 20 -10.515 -4.647 2.653 122 1HG2 THR 20 2HG2 THR 20 -10.868 -7.681 1.092 123 2HG2 THR 20 3HG2 THR 20 -12.208 -6.790 0.347 124 3HG2 THR 20 1HG2 THR 20 -10.751 -7.127 -0.585 125 H GLU 21 HN GLU 21 -9.622 -4.991 -1.427 126 HA GLU 21 HA GLU 21 -7.260 -5.561 -2.873 127 1HB GLU 21 2HB GLU 21 -8.053 -7.978 -2.127 128 2HB GLU 21 3HB GLU 21 -9.448 -7.660 -3.136 129 1HG GLU 21 2HG GLU 21 -7.918 -7.441 -5.093 130 2HG GLU 21 3HG GLU 21 -6.526 -7.705 -3.999 131 H GLY 22 HN GLY 22 -7.689 -4.779 -5.085 132 1HA GLY 22 1HA GLY 22 -8.916 -4.238 -6.926 133 2HA GLY 22 2HA GLY 22 -10.281 -5.138 -6.242 134 H GLU 23 HN GLU 23 -8.415 -2.321 -5.406 135 HA GLU 23 HA GLU 23 -9.206 -0.105 -5.844 136 1HB GLU 23 2HB GLU 23 -10.905 0.744 -4.552 137 2HB GLU 23 3HB GLU 23 -11.529 -0.586 -5.557 138 1HG GLU 23 2HG GLU 23 -11.696 -2.014 -3.473 139 2HG GLU 23 3HG GLU 23 -11.038 -0.675 -2.516 140 H ASP 24 HN ASP 24 -9.457 -1.909 -2.826 141 HA ASP 24 HA ASP 24 -8.566 0.242 -1.309 142 1HB ASP 24 2HB ASP 24 -9.974 -1.907 -0.662 143 2HB ASP 24 3HB ASP 24 -8.466 -2.652 -0.346 144 NH1 ARG 25 NH2 ARG 25 -3.719 -9.037 -1.557 145 NH2 ARG 25 NH1 ARG 25 -4.560 -9.118 0.597 146 H ARG 25 HN ARG 25 -7.066 -2.867 -2.044 147 HA ARG 25 HA ARG 25 -4.473 -2.272 -1.039 148 1HB ARG 25 2HB ARG 25 -5.395 -4.154 -3.277 149 2HB ARG 25 3HB ARG 25 -3.685 -3.927 -2.868 150 1HG ARG 25 2HG ARG 25 -4.103 -4.546 -0.533 151 2HG ARG 25 3HG ARG 25 -5.819 -4.814 -0.920 152 1HD ARG 25 2HD ARG 25 -5.024 -6.587 -2.582 153 2HD ARG 25 3HD ARG 25 -3.371 -6.304 -1.975 154 HE ARG 25 HE ARG 25 -5.419 -6.859 0.055 155 1HH1 ARG 25 2HH2 ARG 25 -3.380 -8.500 -2.353 156 2HH1 ARG 25 1HH2 ARG 25 -3.206 -9.894 -1.348 157 1HH2 ARG 25 2HH1 ARG 25 -4.681 -8.591 1.457 158 2HH2 ARG 25 1HH1 ARG 25 -4.387 -10.122 0.664 159 H THR 26 HN THR 26 -5.971 -2.056 -4.349 160 HA THR 26 HA THR 26 -3.959 -1.277 -5.832 161 HB THR 26 HB THR 26 -6.624 0.154 -6.043 162 HG1 THR 26 1HG THR 26 -6.728 -2.259 -7.159 163 1HG2 THR 26 3HG2 THR 26 -4.900 0.551 -7.784 164 2HG2 THR 26 1HG2 THR 26 -4.853 -1.194 -8.123 165 3HG2 THR 26 2HG2 THR 26 -6.345 -0.259 -8.390 166 H GLY 27 HN GLY 27 -5.945 1.272 -4.126 167 1HA GLY 27 1HA GLY 27 -4.265 3.438 -4.788 168 2HA GLY 27 2HA GLY 27 -5.271 3.311 -3.320 169 H CYS 28 HN CYS 28 -4.074 1.273 -1.969 170 HA CYS 28 HA CYS 28 -2.069 2.709 -0.502 171 1HB CYS 28 2HB CYS 28 -3.653 1.104 0.361 172 2HB CYS 28 3HB CYS 28 -2.896 -0.241 -0.480 173 OH TYR 29 OH TYR 29 0.584 -6.956 -3.145 174 H TYR 29 HN TYR 29 -1.971 -0.018 -2.696 175 HA TYR 29 HA TYR 29 0.823 -0.614 -2.468 176 1HB TYR 29 2HB TYR 29 -1.488 -1.811 -3.630 177 2HB TYR 29 3HB TYR 29 -0.530 -1.352 -5.014 178 HD1 TYR 29 HD2 TYR 29 0.061 -2.731 -1.635 179 HD2 TYR 29 HD1 TYR 29 0.591 -3.313 -5.850 180 HE1 TYR 29 HE2 TYR 29 0.332 -5.159 -1.246 181 HE2 TYR 29 HE1 TYR 29 0.785 -5.756 -5.473 182 HH TYR 29 HH TYR 29 0.826 -7.233 -2.255 183 H MET 30 HN MET 30 -1.207 1.035 -4.924 184 HA MET 30 HA MET 30 0.681 1.862 -6.761 185 1HB MET 30 2HB MET 30 -1.868 3.152 -5.777 186 2HB MET 30 3HB MET 30 -0.905 3.866 -7.060 187 1HG MET 30 2HG MET 30 -1.871 0.988 -7.206 188 2HG MET 30 3HG MET 30 -2.789 2.361 -7.811 189 1HE MET 30 1HE MET 30 -2.525 0.059 -9.511 190 2HE MET 30 2HE MET 30 -3.051 1.584 -10.249 191 3HE MET 30 3HE MET 30 -1.794 0.602 -11.031 192 OH TYR 31 OH TYR 31 4.832 8.865 0.022 193 H TYR 31 HN TYR 31 -0.107 3.470 -3.615 194 HA TYR 31 HA TYR 31 1.615 5.700 -4.065 195 1HB TYR 31 2HB TYR 31 0.036 5.595 -2.125 196 2HB TYR 31 3HB TYR 31 0.973 4.292 -1.426 197 HD1 TYR 31 HD2 TYR 31 1.161 7.860 -2.478 198 HD2 TYR 31 HD1 TYR 31 3.016 4.737 -0.174 199 HE1 TYR 31 HE2 TYR 31 2.807 9.491 -1.589 200 HE2 TYR 31 HE1 TYR 31 4.642 6.355 0.719 201 HH TYR 31 HH TYR 31 4.789 9.768 -0.321 202 H ILE 32 HN ILE 32 2.343 2.706 -2.241 203 HA ILE 32 HA ILE 32 5.053 3.204 -1.788 204 HB ILE 32 HB ILE 32 3.370 0.709 -2.145 205 1HG1 ILE 32 2HG1 ILE 32 4.932 1.283 0.300 206 2HG1 ILE 32 3HG1 ILE 32 3.598 2.407 -0.016 207 1HG2 ILE 32 2HG2 ILE 32 6.361 0.644 -1.635 208 2HG2 ILE 32 3HG2 ILE 32 5.280 -0.622 -1.110 209 3HG2 ILE 32 1HG2 ILE 32 5.424 -0.244 -2.837 210 1HD1 ILE 32 2HD1 ILE 32 3.166 -0.580 -0.213 211 2HD1 ILE 32 3HD1 ILE 32 3.142 0.235 1.349 212 3HD1 ILE 32 1HD1 ILE 32 2.009 0.732 0.065 213 OH TYR 33 OH TYR 33 1.510 -1.268 -11.219 214 H TYR 33 HN TYR 33 3.489 1.574 -4.386 215 HA TYR 33 HA TYR 33 5.605 0.601 -5.933 216 1HB TYR 33 2HB TYR 33 3.226 -0.032 -5.853 217 2HB TYR 33 3HB TYR 33 2.806 1.519 -6.579 218 HD1 TYR 33 HD1 TYR 33 3.669 1.968 -8.978 219 HD2 TYR 33 HD2 TYR 33 3.357 -1.922 -7.138 220 HE1 TYR 33 HE1 TYR 33 2.674 1.065 -11.023 221 HE2 TYR 33 HE2 TYR 33 2.238 -2.787 -9.159 222 HH TYR 33 HH TYR 33 1.369 -2.225 -11.234 223 H SER 34 HN SER 34 4.242 3.907 -5.694 224 HA SER 34 HA SER 34 6.086 4.751 -7.911 225 1HB SER 34 2HB SER 34 3.449 5.839 -6.903 226 2HB SER 34 3HB SER 34 4.600 6.825 -7.800 227 HG SER 34 HG SER 34 4.545 5.459 -9.498 228 H ASN 35 HN ASN 35 6.027 4.628 -4.551 229 HA ASN 35 HA ASN 35 7.659 7.164 -4.415 230 1HB ASN 35 2HB ASN 35 5.655 5.967 -2.469 231 2HB ASN 35 3HB ASN 35 6.869 7.137 -2.002 232 1HD2 ASN 35 2HD2 ASN 35 3.685 8.384 -4.293 233 2HD2 ASN 35 1HD2 ASN 35 4.057 6.672 -4.084 234 H CYS 36 HN CYS 36 7.795 3.725 -3.739 235 HA CYS 36 HA CYS 36 10.024 4.176 -1.871 236 1HB CYS 36 2HB CYS 36 8.410 1.701 -2.550 237 2HB CYS 36 3HB CYS 36 9.549 1.853 -1.235 238 HA PRO 37 HA PRO 37 12.637 2.591 -5.180 239 1HB PRO 37 2HB PRO 37 14.886 1.912 -3.755 240 2HB PRO 37 3HB PRO 37 14.449 3.586 -4.185 241 1HG PRO 37 2HG PRO 37 13.949 2.159 -1.568 242 2HG PRO 37 3HG PRO 37 14.599 3.806 -1.831 243 1HD PRO 37 2HD PRO 37 11.976 3.341 -1.233 244 2HD PRO 37 3HD PRO 37 12.460 4.670 -2.333 245 HA PRO 38 HA PRO 38 14.166 1.017 -6.173 246 1HB PRO 38 2HB PRO 38 13.837 -0.923 -8.033 247 2HB PRO 38 3HB PRO 38 14.814 -1.178 -6.562 248 1HG PRO 38 2HG PRO 38 11.944 -2.010 -7.036 249 2HG PRO 38 3HG PRO 38 13.276 -3.005 -6.386 250 1HD PRO 38 2HD PRO 38 11.448 -1.702 -4.773 251 2HD PRO 38 3HD PRO 38 13.142 -1.950 -4.273 252 OH TYR 39 OH TYR 39 8.437 -4.314 -4.522 253 H TYR 39 HN TYR 39 10.741 0.302 -6.118 254 HA TYR 39 HA TYR 39 10.070 0.409 -8.760 255 1HB TYR 39 2HB TYR 39 8.248 1.431 -6.578 256 2HB TYR 39 3HB TYR 39 7.832 0.578 -8.071 257 HD1 TYR 39 HD1 TYR 39 9.413 -1.806 -8.155 258 HD2 TYR 39 HD2 TYR 39 7.749 0.175 -4.698 259 HE1 TYR 39 HE1 TYR 39 9.481 -3.928 -6.901 260 HE2 TYR 39 HE2 TYR 39 7.686 -1.990 -3.501 261 HH TYR 39 HH TYR 39 7.758 -4.251 -3.831 262 H VAL 40 HN VAL 40 9.423 3.131 -6.572 263 HA VAL 40 HA VAL 40 8.605 5.203 -7.189 264 HB VAL 40 HB VAL 40 10.741 6.629 -7.767 265 1HG1 VAL 40 2HG1 VAL 40 10.399 5.083 -5.204 266 2HG1 VAL 40 3HG1 VAL 40 11.403 6.531 -5.412 267 3HG1 VAL 40 1HG1 VAL 40 9.652 6.644 -5.633 268 1HG2 VAL 40 3HG2 VAL 40 12.101 4.618 -8.473 269 2HG2 VAL 40 1HG2 VAL 40 12.817 5.576 -7.156 270 3HG2 VAL 40 2HG2 VAL 40 12.008 4.048 -6.784 Start of MODEL 4 Raw file had 270 H/Q atoms Start of MODEL 4 1 1H ASP 1 1HN ASP 1 -8.747 4.464 9.335 2 2H ASP 1 2HN ASP 1 -7.733 5.098 10.473 3 3H ASP 1 3HN ASP 1 -8.308 6.039 9.246 4 HA ASP 1 HA ASP 1 -7.266 4.751 7.586 5 1HB ASP 1 2HB ASP 1 -4.887 5.245 7.971 6 2HB ASP 1 3HB ASP 1 -5.918 6.600 8.349 7 H ALA 2 HN ALA 2 -5.619 3.241 7.140 8 HA ALA 2 HA ALA 2 -4.323 1.392 8.867 9 1HB ALA 2 3HB ALA 2 -6.986 0.529 7.664 10 2HB ALA 2 1HB ALA 2 -5.686 -0.624 7.876 11 3HB ALA 2 2HB ALA 2 -6.344 0.206 9.300 12 H CYS 3 HN CYS 3 -6.135 1.324 5.815 13 HA CYS 3 HA CYS 3 -4.157 -0.090 4.326 14 1HB CYS 3 2HB CYS 3 -6.500 -0.059 3.743 15 2HB CYS 3 3HB CYS 3 -6.501 1.655 3.483 16 H GLU 4 HN GLU 4 -5.225 3.293 3.849 17 HA GLU 4 HA GLU 4 -2.928 4.149 2.469 18 1HB GLU 4 2HB GLU 4 -3.343 6.426 3.212 19 2HB GLU 4 3HB GLU 4 -4.809 5.639 2.639 20 1HG GLU 4 2HG GLU 4 -5.664 5.440 4.929 21 2HG GLU 4 3HG GLU 4 -4.117 5.983 5.605 22 H GLN 5 HN GLN 5 -3.317 3.982 5.970 23 HA GLN 5 HA GLN 5 -0.901 5.111 6.797 24 1HB GLN 5 2HB GLN 5 -2.278 4.809 8.554 25 2HB GLN 5 3HB GLN 5 -2.922 3.297 7.964 26 1HG GLN 5 2HG GLN 5 -1.797 2.888 9.992 27 2HG GLN 5 3HG GLN 5 -0.917 2.081 8.702 28 1HE2 GLN 5 2HE2 GLN 5 1.766 3.439 10.724 29 2HE2 GLN 5 1HE2 GLN 5 0.605 2.119 10.622 30 H ALA 6 HN ALA 6 -1.536 1.759 5.769 31 HA ALA 6 HA ALA 6 0.984 0.603 6.193 32 1HB ALA 6 3HB ALA 6 -1.424 -0.107 4.850 33 2HB ALA 6 1HB ALA 6 -0.166 -0.186 3.609 34 3HB ALA 6 2HB ALA 6 -0.028 -1.107 5.105 35 H ALA 7 HN ALA 7 -0.244 2.362 3.340 36 HA ALA 7 HA ALA 7 2.269 2.266 1.933 37 1HB ALA 7 2HB ALA 7 -0.323 3.760 1.526 38 2HB ALA 7 3HB ALA 7 1.116 4.070 0.512 39 3HB ALA 7 1HB ALA 7 0.426 2.458 0.581 40 H ILE 8 HN ILE 8 0.875 4.580 4.126 41 HA ILE 8 HA ILE 8 2.806 6.604 3.764 42 HB ILE 8 HB ILE 8 0.725 5.917 5.703 43 1HG1 ILE 8 2HG1 ILE 8 0.621 8.439 5.904 44 2HG1 ILE 8 3HG1 ILE 8 1.931 8.517 4.713 45 1HG2 ILE 8 2HG2 ILE 8 3.169 7.264 6.811 46 2HG2 ILE 8 3HG2 ILE 8 1.557 7.216 7.569 47 3HG2 ILE 8 1HG2 ILE 8 2.441 5.713 7.343 48 1HD1 ILE 8 1HD1 ILE 8 0.486 7.213 3.132 49 2HD1 ILE 8 2HD1 ILE 8 -0.794 7.188 4.374 50 3HD1 ILE 8 3HD1 ILE 8 -0.270 8.729 3.673 51 H GLN 9 HN GLN 9 2.835 3.661 5.865 52 HA GLN 9 HA GLN 9 5.381 4.273 7.002 53 1HB GLN 9 2HB GLN 9 3.716 2.717 7.956 54 2HB GLN 9 3HB GLN 9 4.235 1.492 6.794 55 1HG GLN 9 2HG GLN 9 6.471 2.896 8.254 56 2HG GLN 9 3HG GLN 9 5.361 2.051 9.279 57 1HE2 GLN 9 2HE2 GLN 9 6.547 -1.205 8.259 58 2HE2 GLN 9 1HE2 GLN 9 5.203 -0.392 9.016 59 H CYS 10 HN CYS 10 4.400 2.727 3.969 60 HA CYS 10 HA CYS 10 5.611 2.649 1.962 61 1HB CYS 10 2HB CYS 10 7.003 4.496 3.098 62 2HB CYS 10 3HB CYS 10 8.213 3.232 3.372 63 H VAL 11 HN VAL 11 4.743 0.415 3.009 64 HA VAL 11 HA VAL 11 6.931 -1.554 2.858 65 HB VAL 11 HB VAL 11 5.028 -2.601 4.507 66 1HG1 VAL 11 1HG1 VAL 11 7.522 -2.953 4.509 67 2HG1 VAL 11 2HG1 VAL 11 7.703 -1.372 5.293 68 3HG1 VAL 11 3HG1 VAL 11 6.835 -2.676 6.122 69 1HG2 VAL 11 3HG2 VAL 11 4.221 -0.318 4.896 70 2HG2 VAL 11 1HG2 VAL 11 4.922 -1.093 6.334 71 3HG2 VAL 11 2HG2 VAL 11 5.871 0.129 5.432 72 H GLU 12 HN GLU 12 6.458 -2.700 0.963 73 HA GLU 12 HA GLU 12 4.047 -2.407 -0.423 74 1HB GLU 12 2HB GLU 12 6.466 -3.497 -1.075 75 2HB GLU 12 3HB GLU 12 5.527 -4.972 -0.802 76 1HG GLU 12 2HG GLU 12 3.773 -3.796 -2.384 77 2HG GLU 12 3HG GLU 12 5.131 -2.789 -2.880 78 H SER 13 HN SER 13 5.077 -4.806 1.870 79 HA SER 13 HA SER 13 2.673 -6.429 1.445 80 1HB SER 13 2HB SER 13 4.861 -7.476 1.994 81 2HB SER 13 3HB SER 13 4.804 -6.723 3.606 82 HG SER 13 HG SER 13 3.032 -8.682 2.545 83 H ALA 14 HN ALA 14 3.317 -3.635 3.299 84 HA ALA 14 HA ALA 14 1.592 -4.333 5.484 85 1HB ALA 14 2HB ALA 14 3.206 -2.559 5.727 86 2HB ALA 14 3HB ALA 14 2.295 -1.545 4.560 87 3HB ALA 14 1HB ALA 14 1.587 -2.056 6.121 88 H CYS 15 HN CYS 15 1.133 -2.428 2.367 89 HA CYS 15 HA CYS 15 -1.738 -2.097 2.636 90 1HB CYS 15 2HB CYS 15 0.069 -2.610 0.162 91 2HB CYS 15 3HB CYS 15 -1.597 -2.060 0.090 92 H GLU 16 HN GLU 16 0.295 -4.693 1.211 93 HA GLU 16 HA GLU 16 -1.681 -6.165 -0.031 94 1HB GLU 16 2HB GLU 16 0.912 -6.429 0.174 95 2HB GLU 16 3HB GLU 16 0.564 -7.531 1.523 96 1HG GLU 16 2HG GLU 16 -0.421 -7.786 -1.361 97 2HG GLU 16 3HG GLU 16 1.030 -8.540 -0.719 98 H SER 17 HN SER 17 -0.592 -6.725 3.371 99 HA SER 17 HA SER 17 -2.870 -8.465 3.832 100 1HB SER 17 2HB SER 17 -0.508 -8.380 4.984 101 2HB SER 17 3HB SER 17 -1.287 -7.215 6.064 102 HG SER 17 HG SER 17 -1.328 -9.771 6.267 103 H LEU 18 HN LEU 18 -2.130 -5.063 4.543 104 HA LEU 18 HA LEU 18 -4.147 -4.774 6.536 105 1HB LEU 18 2HB LEU 18 -1.965 -3.625 6.483 106 2HB LEU 18 3HB LEU 18 -2.492 -2.665 5.085 107 HG LEU 18 HG LEU 18 -3.890 -1.420 6.293 108 1HD1 LEU 18 1HD1 LEU 18 -3.681 -3.579 8.492 109 2HD1 LEU 18 2HD1 LEU 18 -4.334 -1.994 8.866 110 3HD1 LEU 18 3HD1 LEU 18 -5.171 -3.024 7.693 111 1HD2 LEU 18 1HD2 LEU 18 -1.518 -0.932 6.900 112 2HD2 LEU 18 2HD2 LEU 18 -2.548 -0.620 8.299 113 3HD2 LEU 18 3HD2 LEU 18 -1.591 -2.095 8.221 114 H CYS 19 HN CYS 19 -3.958 -3.810 3.131 115 HA CYS 19 HA CYS 19 -6.760 -2.797 3.113 116 1HB CYS 19 2HB CYS 19 -4.857 -3.222 0.809 117 2HB CYS 19 3HB CYS 19 -6.348 -2.233 0.736 118 H THR 20 HN THR 20 -8.282 -4.168 1.781 119 HA THR 20 HA THR 20 -7.553 -7.050 2.015 120 HB THR 20 HB THR 20 -10.247 -5.768 1.508 121 HG1 THR 20 1HG THR 20 -10.320 -6.303 3.862 122 1HG2 THR 20 3HG2 THR 20 -9.365 -8.514 2.515 123 2HG2 THR 20 1HG2 THR 20 -11.040 -7.956 2.339 124 3HG2 THR 20 2HG2 THR 20 -10.024 -8.204 0.904 125 H GLU 21 HN GLU 21 -9.850 -6.122 -0.522 126 HA GLU 21 HA GLU 21 -7.873 -5.480 -2.455 127 1HB GLU 21 2HB GLU 21 -8.899 -7.226 -3.964 128 2HB GLU 21 3HB GLU 21 -7.740 -7.787 -2.731 129 1HG GLU 21 2HG GLU 21 -9.649 -8.637 -1.359 130 2HG GLU 21 3HG GLU 21 -10.763 -8.047 -2.599 131 H GLY 22 HN GLY 22 -9.169 -4.897 -4.442 132 1HA GLY 22 1HA GLY 22 -11.201 -4.151 -5.455 133 2HA GLY 22 2HA GLY 22 -12.069 -4.373 -3.942 134 H GLU 23 HN GLU 23 -9.475 -2.537 -5.395 135 HA GLU 23 HA GLU 23 -9.127 -0.453 -5.826 136 1HB GLU 23 2HB GLU 23 -10.813 0.961 -6.023 137 2HB GLU 23 3HB GLU 23 -11.798 -0.371 -5.512 138 1HG GLU 23 2HG GLU 23 -12.503 1.521 -4.316 139 2HG GLU 23 3HG GLU 23 -11.601 0.555 -3.121 140 H ASP 24 HN ASP 24 -9.665 -1.381 -2.532 141 HA ASP 24 HA ASP 24 -8.506 0.928 -1.376 142 1HB ASP 24 2HB ASP 24 -9.857 -1.119 -0.201 143 2HB ASP 24 3HB ASP 24 -8.345 -1.845 -0.121 144 NH1 ARG 25 NH2 ARG 25 -2.843 -8.276 -2.234 145 NH2 ARG 25 NH1 ARG 25 -3.862 -8.938 -0.311 146 H ARG 25 HN ARG 25 -7.230 -2.370 -1.943 147 HA ARG 25 HA ARG 25 -4.612 -1.925 -1.289 148 1HB ARG 25 2HB ARG 25 -5.795 -3.624 -3.569 149 2HB ARG 25 3HB ARG 25 -4.051 -3.472 -3.329 150 1HG ARG 25 2HG ARG 25 -4.371 -4.188 -0.951 151 2HG ARG 25 3HG ARG 25 -6.026 -4.648 -1.402 152 1HD ARG 25 2HD ARG 25 -4.972 -6.226 -3.077 153 2HD ARG 25 3HD ARG 25 -3.362 -5.628 -2.619 154 HE ARG 25 HE ARG 25 -4.988 -6.664 -0.429 155 1HH1 ARG 25 2HH2 ARG 25 -2.562 -7.598 -2.939 156 2HH1 ARG 25 1HH2 ARG 25 -2.239 -9.086 -2.110 157 1HH2 ARG 25 2HH1 ARG 25 -4.400 -8.756 0.537 158 2HH2 ARG 25 1HH1 ARG 25 -3.215 -9.719 -0.294 159 H THR 26 HN THR 26 -6.191 -1.424 -4.548 160 HA THR 26 HA THR 26 -4.078 -0.778 -6.048 161 HB THR 26 HB THR 26 -6.677 0.767 -6.235 162 HG1 THR 26 1HG THR 26 -7.488 -1.053 -7.235 163 1HG2 THR 26 3HG2 THR 26 -4.697 -0.303 -8.299 164 2HG2 THR 26 1HG2 THR 26 -6.234 0.487 -8.688 165 3HG2 THR 26 2HG2 THR 26 -4.963 1.399 -7.875 166 H GLY 27 HN GLY 27 -5.918 1.872 -4.362 167 1HA GLY 27 1HA GLY 27 -4.064 3.868 -5.193 168 2HA GLY 27 2HA GLY 27 -5.196 4.008 -3.853 169 H CYS 28 HN CYS 28 -3.999 1.639 -2.395 170 HA CYS 28 HA CYS 28 -2.022 3.133 -0.870 171 1HB CYS 28 2HB CYS 28 -3.667 1.582 0.012 172 2HB CYS 28 3HB CYS 28 -2.914 0.208 -0.786 173 OH TYR 29 OH TYR 29 2.065 -6.065 -2.610 174 H TYR 29 HN TYR 29 -2.078 0.411 -3.073 175 HA TYR 29 HA TYR 29 0.636 -0.412 -2.669 176 1HB TYR 29 2HB TYR 29 -1.699 -1.451 -3.821 177 2HB TYR 29 3HB TYR 29 -0.672 -1.201 -5.217 178 HD1 TYR 29 HD1 TYR 29 1.583 -2.432 -5.312 179 HD2 TYR 29 HD2 TYR 29 -1.368 -3.144 -2.241 180 HE1 TYR 29 HE1 TYR 29 2.737 -4.530 -4.666 181 HE2 TYR 29 HE2 TYR 29 -0.202 -5.232 -1.610 182 HH TYR 29 HH TYR 29 3.007 -5.986 -2.825 183 H MET 30 HN MET 30 -1.114 1.303 -5.284 184 HA MET 30 HA MET 30 0.889 1.808 -7.129 185 1HB MET 30 2HB MET 30 -1.422 3.530 -6.227 186 2HB MET 30 3HB MET 30 -0.413 3.899 -7.638 187 1HG MET 30 2HG MET 30 -1.578 1.145 -7.534 188 2HG MET 30 3HG MET 30 -2.696 2.487 -7.813 189 1HE MET 30 1HE MET 30 -3.264 1.020 -10.092 190 2HE MET 30 2HE MET 30 -2.037 0.771 -11.363 191 3HE MET 30 3HE MET 30 -1.886 -0.078 -9.817 192 OH TYR 31 OH TYR 31 4.683 8.358 0.929 193 H TYR 31 HN TYR 31 0.185 3.644 -4.113 194 HA TYR 31 HA TYR 31 2.184 5.647 -4.483 195 1HB TYR 31 2HB TYR 31 0.467 5.773 -2.684 196 2HB TYR 31 3HB TYR 31 1.113 4.343 -1.920 197 HD1 TYR 31 HD1 TYR 31 3.297 4.375 -0.684 198 HD2 TYR 31 HD2 TYR 31 1.341 7.914 -2.141 199 HE1 TYR 31 HE1 TYR 31 4.782 5.751 0.706 200 HE2 TYR 31 HE2 TYR 31 2.745 9.290 -0.627 201 HH TYR 31 HH TYR 31 4.672 9.298 0.676 202 H ILE 32 HN ILE 32 2.478 2.657 -2.521 203 HA ILE 32 HA ILE 32 5.210 3.031 -1.911 204 HB ILE 32 HB ILE 32 3.735 0.399 -2.354 205 1HG1 ILE 32 2HG1 ILE 32 4.000 2.142 0.141 206 2HG1 ILE 32 3HG1 ILE 32 2.505 1.830 -0.759 207 1HG2 ILE 32 3HG2 ILE 32 6.304 0.294 -2.179 208 2HG2 ILE 32 1HG2 ILE 32 6.112 0.911 -0.523 209 3HG2 ILE 32 2HG2 ILE 32 5.421 -0.646 -1.009 210 1HD1 ILE 32 3HD1 ILE 32 2.762 -0.604 -0.308 211 2HD1 ILE 32 1HD1 ILE 32 4.160 -0.167 0.713 212 3HD1 ILE 32 2HD1 ILE 32 2.551 0.339 1.175 213 OH TYR 33 OH TYR 33 3.945 -2.123 -11.701 214 H TYR 33 HN TYR 33 3.623 1.401 -4.515 215 HA TYR 33 HA TYR 33 5.686 0.226 -5.959 216 1HB TYR 33 2HB TYR 33 3.311 -0.244 -5.978 217 2HB TYR 33 3HB TYR 33 3.004 1.281 -6.789 218 HD1 TYR 33 HD2 TYR 33 4.300 -2.165 -7.171 219 HD2 TYR 33 HD1 TYR 33 3.582 1.602 -9.140 220 HE1 TYR 33 HE2 TYR 33 4.298 -3.315 -9.371 221 HE2 TYR 33 HE1 TYR 33 3.729 0.475 -11.332 222 HH TYR 33 HH TYR 33 3.640 -1.524 -12.397 223 H SER 34 HN SER 34 4.852 3.639 -5.785 224 HA SER 34 HA SER 34 7.130 4.057 -7.702 225 1HB SER 34 2HB SER 34 4.419 5.399 -7.537 226 2HB SER 34 3HB SER 34 5.812 6.172 -8.277 227 HG SER 34 HG SER 34 5.434 3.488 -8.936 228 H ASN 35 HN ASN 35 6.199 4.421 -4.520 229 HA ASN 35 HA ASN 35 7.751 6.967 -4.156 230 1HB ASN 35 2HB ASN 35 5.728 5.464 -2.443 231 2HB ASN 35 3HB ASN 35 6.798 6.650 -1.753 232 1HD2 ASN 35 2HD2 ASN 35 3.865 7.991 -4.329 233 2HD2 ASN 35 1HD2 ASN 35 4.516 6.361 -4.498 234 H CYS 36 HN CYS 36 7.918 3.534 -3.557 235 HA CYS 36 HA CYS 36 9.983 3.849 -1.450 236 1HB CYS 36 2HB CYS 36 7.496 2.565 -1.425 237 2HB CYS 36 3HB CYS 36 8.604 1.247 -1.768 238 HA PRO 37 HA PRO 37 12.669 1.667 -4.352 239 1HB PRO 37 2HB PRO 37 14.104 -0.040 -2.723 240 2HB PRO 37 3HB PRO 37 14.420 1.719 -2.841 241 1HG PRO 37 2HG PRO 37 12.726 0.273 -0.790 242 2HG PRO 37 3HG PRO 37 14.011 1.468 -0.471 243 1HD PRO 37 2HD PRO 37 11.429 2.200 -0.503 244 2HD PRO 37 3HD PRO 37 12.613 3.259 -1.309 245 HA PRO 38 HA PRO 38 13.871 -0.330 -5.356 246 1HB PRO 38 2HB PRO 38 13.347 -1.750 -7.617 247 2HB PRO 38 3HB PRO 38 13.755 -2.543 -6.074 248 1HG PRO 38 2HG PRO 38 10.959 -1.991 -7.135 249 2HG PRO 38 3HG PRO 38 11.627 -3.573 -6.628 250 1HD PRO 38 2HD PRO 38 10.211 -2.113 -4.880 251 2HD PRO 38 3HD PRO 38 11.712 -2.909 -4.356 252 OH TYR 39 OH TYR 39 6.714 -3.335 -6.179 253 H TYR 39 HN TYR 39 10.625 0.572 -5.931 254 HA TYR 39 HA TYR 39 10.678 1.138 -8.678 255 1HB TYR 39 2HB TYR 39 8.828 2.369 -6.606 256 2HB TYR 39 3HB TYR 39 8.533 2.050 -8.316 257 HD1 TYR 39 HD1 TYR 39 8.590 -0.410 -9.085 258 HD2 TYR 39 HD2 TYR 39 8.386 0.689 -4.929 259 HE1 TYR 39 HE1 TYR 39 7.554 -2.613 -8.536 260 HE2 TYR 39 HE2 TYR 39 7.464 -1.533 -4.376 261 HH TYR 39 HH TYR 39 6.672 -3.590 -5.241 262 H VAL 40 HN VAL 40 10.839 3.324 -5.849 263 HA VAL 40 HA VAL 40 11.324 5.671 -7.447 264 HB VAL 40 HB VAL 40 10.396 5.577 -5.114 265 1HG1 VAL 40 2HG1 VAL 40 12.238 3.972 -4.279 266 2HG1 VAL 40 3HG1 VAL 40 13.287 5.375 -4.194 267 3HG1 VAL 40 1HG1 VAL 40 11.819 5.316 -3.203 268 1HG2 VAL 40 3HG2 VAL 40 11.143 7.655 -6.170 269 2HG2 VAL 40 1HG2 VAL 40 11.465 7.669 -4.429 270 3HG2 VAL 40 2HG2 VAL 40 12.793 7.382 -5.577 Start of MODEL 5 Raw file had 270 H/Q atoms Start of MODEL 5 1 1H ASP 1 2HN ASP 1 -8.488 5.193 9.134 2 2H ASP 1 3HN ASP 1 -7.156 5.844 9.838 3 3H ASP 1 1HN ASP 1 -8.058 6.759 8.755 4 HA ASP 1 HA ASP 1 -7.577 5.221 7.018 5 1HB ASP 1 2HB ASP 1 -4.903 5.565 7.115 6 2HB ASP 1 3HB ASP 1 -6.029 6.818 6.608 7 H ALA 2 HN ALA 2 -5.969 3.605 6.287 8 HA ALA 2 HA ALA 2 -4.712 1.826 8.221 9 1HB ALA 2 3HB ALA 2 -7.375 1.092 7.102 10 2HB ALA 2 1HB ALA 2 -6.126 -0.129 6.863 11 3HB ALA 2 2HB ALA 2 -6.506 0.422 8.498 12 H CYS 3 HN CYS 3 -6.111 1.335 4.978 13 HA CYS 3 HA CYS 3 -3.896 0.456 3.583 14 1HB CYS 3 2HB CYS 3 -6.269 2.229 2.897 15 2HB CYS 3 3HB CYS 3 -5.061 1.946 1.678 16 H GLU 4 HN GLU 4 -4.788 3.841 4.195 17 HA GLU 4 HA GLU 4 -2.588 5.011 2.833 18 1HB GLU 4 2HB GLU 4 -4.053 6.191 5.242 19 2HB GLU 4 3HB GLU 4 -3.244 7.024 3.932 20 1HG GLU 4 2HG GLU 4 -5.534 7.274 3.481 21 2HG GLU 4 3HG GLU 4 -4.994 6.011 2.349 22 H GLN 5 HN GLN 5 -3.011 4.163 6.337 23 HA GLN 5 HA GLN 5 -0.383 5.121 6.985 24 1HB GLN 5 2HB GLN 5 -0.592 4.068 9.126 25 2HB GLN 5 3HB GLN 5 -2.060 4.992 8.744 26 1HG GLN 5 2HG GLN 5 -3.345 3.263 8.522 27 2HG GLN 5 3HG GLN 5 -2.042 2.040 8.319 28 1HE2 GLN 5 2HE2 GLN 5 -1.271 1.884 11.817 29 2HE2 GLN 5 1HE2 GLN 5 -0.452 1.940 10.246 30 H ALA 6 HN ALA 6 -1.491 2.026 5.692 31 HA ALA 6 HA ALA 6 0.948 0.529 6.209 32 1HB ALA 6 2HB ALA 6 -1.385 0.320 4.318 33 2HB ALA 6 3HB ALA 6 0.144 -0.319 3.720 34 3HB ALA 6 1HB ALA 6 -0.559 -0.947 5.201 35 H ALA 7 HN ALA 7 -0.233 2.476 3.478 36 HA ALA 7 HA ALA 7 2.189 2.219 2.061 37 1HB ALA 7 3HB ALA 7 -0.262 3.932 1.734 38 2HB ALA 7 1HB ALA 7 1.095 3.910 0.559 39 3HB ALA 7 2HB ALA 7 0.207 2.436 0.908 40 H ILE 8 HN ILE 8 1.126 4.805 4.128 41 HA ILE 8 HA ILE 8 3.215 6.641 3.776 42 HB ILE 8 HB ILE 8 1.162 6.066 5.744 43 1HG1 ILE 8 2HG1 ILE 8 1.424 8.537 6.207 44 2HG1 ILE 8 3HG1 ILE 8 2.733 8.549 5.012 45 1HG2 ILE 8 3HG2 ILE 8 3.719 6.944 7.063 46 2HG2 ILE 8 1HG2 ILE 8 2.089 7.012 7.749 47 3HG2 ILE 8 2HG2 ILE 8 2.796 5.445 7.366 48 1HD1 ILE 8 2HD1 ILE 8 1.112 7.627 3.327 49 2HD1 ILE 8 3HD1 ILE 8 -0.152 7.639 4.583 50 3HD1 ILE 8 1HD1 ILE 8 0.565 9.167 4.031 51 H GLN 9 HN GLN 9 3.218 3.591 5.624 52 HA GLN 9 HA GLN 9 5.868 4.089 6.670 53 1HB GLN 9 2HB GLN 9 4.028 2.906 7.866 54 2HB GLN 9 3HB GLN 9 4.171 1.561 6.741 55 1HG GLN 9 2HG GLN 9 5.324 1.185 8.920 56 2HG GLN 9 3HG GLN 9 6.432 1.101 7.549 57 1HE2 GLN 9 2HE2 GLN 9 6.813 4.305 10.129 58 2HE2 GLN 9 1HE2 GLN 9 5.291 3.423 10.119 59 H CYS 10 HN CYS 10 4.802 3.108 3.615 60 HA CYS 10 HA CYS 10 5.947 2.536 1.765 61 1HB CYS 10 2HB CYS 10 7.574 4.169 2.991 62 2HB CYS 10 3HB CYS 10 8.579 2.750 3.247 63 H VAL 11 HN VAL 11 4.816 0.461 3.033 64 HA VAL 11 HA VAL 11 6.801 -1.721 2.921 65 HB VAL 11 HB VAL 11 4.744 -2.517 4.618 66 1HG1 VAL 11 3HG1 VAL 11 7.109 -3.301 4.503 67 2HG1 VAL 11 1HG1 VAL 11 7.591 -1.786 5.296 68 3HG1 VAL 11 2HG1 VAL 11 6.534 -2.937 6.145 69 1HG2 VAL 11 1HG2 VAL 11 4.363 -0.123 5.095 70 2HG2 VAL 11 2HG2 VAL 11 5.040 -1.000 6.494 71 3HG2 VAL 11 3HG2 VAL 11 6.104 0.019 5.503 72 H GLU 12 HN GLU 12 6.209 -2.738 1.043 73 HA GLU 12 HA GLU 12 3.686 -2.592 -0.240 74 1HB GLU 12 2HB GLU 12 6.096 -3.529 -0.976 75 2HB GLU 12 3HB GLU 12 5.347 -5.062 -0.508 76 1HG GLU 12 2HG GLU 12 3.443 -4.436 -2.149 77 2HG GLU 12 3HG GLU 12 4.477 -3.109 -2.700 78 H SER 13 HN SER 13 5.056 -4.923 1.956 79 HA SER 13 HA SER 13 2.724 -6.526 1.986 80 1HB SER 13 2HB SER 13 4.868 -6.575 4.148 81 2HB SER 13 3HB SER 13 3.786 -7.895 3.678 82 HG SER 13 HG SER 13 5.865 -6.700 2.139 83 H ALA 14 HN ALA 14 3.152 -3.540 3.494 84 HA ALA 14 HA ALA 14 1.311 -4.126 5.699 85 1HB ALA 14 1HB ALA 14 2.867 -2.206 5.882 86 2HB ALA 14 2HB ALA 14 1.996 -1.405 4.557 87 3HB ALA 14 3HB ALA 14 1.178 -1.815 6.092 88 H CYS 15 HN CYS 15 1.070 -2.482 2.389 89 HA CYS 15 HA CYS 15 -1.742 -2.321 2.403 90 1HB CYS 15 2HB CYS 15 0.123 -3.072 0.047 91 2HB CYS 15 3HB CYS 15 -1.525 -2.469 -0.069 92 H GLU 16 HN GLU 16 0.363 -5.083 1.424 93 HA GLU 16 HA GLU 16 -1.582 -6.901 0.589 94 1HB GLU 16 2HB GLU 16 0.837 -7.320 2.377 95 2HB GLU 16 3HB GLU 16 -0.138 -8.651 1.901 96 1HG GLU 16 2HG GLU 16 1.124 -6.807 -0.169 97 2HG GLU 16 3HG GLU 16 1.959 -8.219 0.505 98 H SER 17 HN SER 17 -0.389 -6.737 3.946 99 HA SER 17 HA SER 17 -2.412 -8.502 4.893 100 1HB SER 17 2HB SER 17 -0.749 -6.623 6.601 101 2HB SER 17 3HB SER 17 -1.365 -8.244 6.987 102 HG SER 17 HG SER 17 0.751 -7.489 5.251 103 H LEU 18 HN LEU 18 -2.306 -5.038 4.559 104 HA LEU 18 HA LEU 18 -4.349 -4.532 6.585 105 1HB LEU 18 2HB LEU 18 -2.225 -3.317 6.401 106 2HB LEU 18 3HB LEU 18 -2.733 -2.645 4.841 107 HG LEU 18 HG LEU 18 -4.220 -1.239 5.735 108 1HD1 LEU 18 3HD1 LEU 18 -4.285 -3.036 8.238 109 2HD1 LEU 18 1HD1 LEU 18 -5.027 -1.455 8.252 110 3HD1 LEU 18 2HD1 LEU 18 -5.652 -2.684 7.152 111 1HD2 LEU 18 1HD2 LEU 18 -2.052 -1.627 7.862 112 2HD2 LEU 18 2HD2 LEU 18 -2.086 -0.449 6.538 113 3HD2 LEU 18 3HD2 LEU 18 -3.166 -0.256 7.903 114 H CYS 19 HN CYS 19 -3.990 -3.935 3.005 115 HA CYS 19 HA CYS 19 -6.800 -3.080 2.936 116 1HB CYS 19 2HB CYS 19 -4.860 -3.539 0.673 117 2HB CYS 19 3HB CYS 19 -6.453 -2.730 0.493 118 H THR 20 HN THR 20 -8.276 -4.242 1.487 119 HA THR 20 HA THR 20 -7.903 -7.170 1.420 120 HB THR 20 HB THR 20 -10.149 -5.342 0.436 121 HG1 THR 20 1HG THR 20 -9.736 -5.633 2.738 122 1HG2 THR 20 2HG2 THR 20 -9.827 -8.374 0.504 123 2HG2 THR 20 3HG2 THR 20 -11.377 -7.549 0.238 124 3HG2 THR 20 1HG2 THR 20 -10.078 -7.391 -0.942 125 H GLU 21 HN GLU 21 -9.017 -5.098 -1.212 126 HA GLU 21 HA GLU 21 -7.080 -4.926 -3.094 127 1HB GLU 21 2HB GLU 21 -6.654 -7.298 -3.157 128 2HB GLU 21 3HB GLU 21 -8.374 -7.686 -3.093 129 1HG GLU 21 2HG GLU 21 -7.233 -8.046 -5.291 130 2HG GLU 21 3HG GLU 21 -8.689 -7.044 -5.359 131 H GLY 22 HN GLY 22 -8.151 -4.341 -5.129 132 1HA GLY 22 1HA GLY 22 -9.924 -3.884 -6.487 133 2HA GLY 22 2HA GLY 22 -11.080 -4.450 -5.269 134 H GLU 23 HN GLU 23 -8.685 -1.940 -5.894 135 HA GLU 23 HA GLU 23 -8.819 0.324 -5.864 136 1HB GLU 23 2HB GLU 23 -11.417 0.059 -5.768 137 2HB GLU 23 3HB GLU 23 -11.205 0.399 -4.053 138 1HG GLU 23 2HG GLU 23 -10.110 2.192 -6.291 139 2HG GLU 23 3HG GLU 23 -11.708 2.405 -5.557 140 H ASP 24 HN ASP 24 -9.624 -1.602 -2.983 141 HA ASP 24 HA ASP 24 -8.648 0.177 -1.074 142 1HB ASP 24 2HB ASP 24 -9.970 -2.166 -0.841 143 2HB ASP 24 3HB ASP 24 -8.450 -2.893 -0.815 144 NH1 ARG 25 NH2 ARG 25 -2.091 -8.034 -2.424 145 NH2 ARG 25 NH1 ARG 25 -3.003 -8.851 -0.476 146 H ARG 25 HN ARG 25 -7.082 -2.784 -2.309 147 HA ARG 25 HA ARG 25 -4.519 -2.134 -1.272 148 1HB ARG 25 2HB ARG 25 -5.314 -3.794 -3.723 149 2HB ARG 25 3HB ARG 25 -3.634 -3.446 -3.332 150 1HG ARG 25 2HG ARG 25 -3.897 -4.355 -1.078 151 2HG ARG 25 3HG ARG 25 -5.561 -4.841 -1.478 152 1HD ARG 25 2HD ARG 25 -4.584 -6.275 -3.321 153 2HD ARG 25 3HD ARG 25 -2.978 -5.685 -2.867 154 HE ARG 25 HE ARG 25 -4.654 -6.922 -0.769 155 1HH1 ARG 25 2HH2 ARG 25 -2.120 -7.465 -3.267 156 2HH1 ARG 25 1HH2 ARG 25 -1.255 -8.597 -2.299 157 1HH2 ARG 25 2HH1 ARG 25 -3.736 -8.862 0.233 158 2HH2 ARG 25 1HH1 ARG 25 -2.192 -9.454 -0.363 159 H THR 26 HN THR 26 -6.068 -1.665 -4.513 160 HA THR 26 HA THR 26 -4.033 -0.784 -5.906 161 HB THR 26 HB THR 26 -6.688 0.636 -6.098 162 HG1 THR 26 1HG THR 26 -6.369 -2.052 -6.914 163 1HG2 THR 26 2HG2 THR 26 -5.027 0.990 -7.890 164 2HG2 THR 26 3HG2 THR 26 -4.958 -0.762 -8.186 165 3HG2 THR 26 1HG2 THR 26 -6.466 0.136 -8.484 166 H GLY 27 HN GLY 27 -6.017 1.539 -3.884 167 1HA GLY 27 1HA GLY 27 -4.412 3.803 -4.609 168 2HA GLY 27 2HA GLY 27 -5.375 3.634 -3.127 169 H CYS 28 HN CYS 28 -4.152 1.537 -1.874 170 HA CYS 28 HA CYS 28 -2.051 2.836 -0.421 171 1HB CYS 28 2HB CYS 28 -3.569 1.155 0.470 172 2HB CYS 28 3HB CYS 28 -2.913 -0.103 -0.555 173 OH TYR 29 OH TYR 29 1.611 -6.471 -4.528 174 H TYR 29 HN TYR 29 -2.084 0.058 -2.557 175 HA TYR 29 HA TYR 29 0.638 -0.585 -2.601 176 1HB TYR 29 2HB TYR 29 -1.741 -1.657 -3.614 177 2HB TYR 29 3HB TYR 29 -0.936 -1.143 -5.074 178 HD1 TYR 29 HD1 TYR 29 1.326 -2.096 -5.623 179 HD2 TYR 29 HD2 TYR 29 -1.038 -3.550 -2.326 180 HE1 TYR 29 HE1 TYR 29 2.433 -4.293 -5.790 181 HE2 TYR 29 HE2 TYR 29 0.061 -5.764 -2.514 182 HH TYR 29 HH TYR 29 2.038 -6.494 -5.401 183 H MET 30 HN MET 30 -1.392 1.353 -4.887 184 HA MET 30 HA MET 30 0.671 1.826 -6.681 185 1HB MET 30 2HB MET 30 -1.834 3.389 -6.096 186 2HB MET 30 3HB MET 30 -0.752 3.800 -7.428 187 1HG MET 30 2HG MET 30 -1.759 0.962 -7.208 188 2HG MET 30 3HG MET 30 -2.799 2.241 -7.835 189 1HE MET 30 2HE MET 30 0.546 0.214 -8.438 190 2HE MET 30 3HE MET 30 0.962 0.747 -10.077 191 3HE MET 30 1HE MET 30 1.205 1.856 -8.732 192 OH TYR 31 OH TYR 31 4.064 8.379 1.479 193 H TYR 31 HN TYR 31 -0.196 3.733 -3.784 194 HA TYR 31 HA TYR 31 1.673 5.835 -4.197 195 1HB TYR 31 2HB TYR 31 0.087 5.908 -2.358 196 2HB TYR 31 3HB TYR 31 0.768 4.464 -1.640 197 HD1 TYR 31 HD1 TYR 31 3.066 4.506 -0.548 198 HD2 TYR 31 HD2 TYR 31 1.091 8.076 -1.964 199 HE1 TYR 31 HE1 TYR 31 4.479 5.877 0.914 200 HE2 TYR 31 HE2 TYR 31 2.248 9.373 -0.212 201 HH TYR 31 HH TYR 31 3.575 9.158 1.785 202 H ILE 32 HN ILE 32 2.148 2.785 -2.347 203 HA ILE 32 HA ILE 32 4.900 3.166 -1.761 204 HB ILE 32 HB ILE 32 3.370 0.573 -2.267 205 1HG1 ILE 32 2HG1 ILE 32 3.840 2.223 0.257 206 2HG1 ILE 32 3HG1 ILE 32 2.287 1.866 -0.522 207 1HG2 ILE 32 2HG2 ILE 32 5.925 0.327 -2.282 208 2HG2 ILE 32 3HG2 ILE 32 5.882 0.870 -0.588 209 3HG2 ILE 32 1HG2 ILE 32 5.070 -0.622 -1.097 210 1HD1 ILE 32 2HD1 ILE 32 2.792 -0.592 -0.159 211 2HD1 ILE 32 3HD1 ILE 32 4.147 -0.033 0.855 212 3HD1 ILE 32 1HD1 ILE 32 2.492 0.304 1.333 213 OH TYR 33 OH TYR 33 3.811 -2.335 -11.330 214 H TYR 33 HN TYR 33 3.283 1.670 -4.465 215 HA TYR 33 HA TYR 33 5.493 0.548 -5.769 216 1HB TYR 33 2HB TYR 33 3.114 -0.044 -5.806 217 2HB TYR 33 3HB TYR 33 2.779 1.477 -6.636 218 HD1 TYR 33 HD1 TYR 33 3.853 1.623 -9.088 219 HD2 TYR 33 HD2 TYR 33 3.381 -2.012 -6.843 220 HE1 TYR 33 HE1 TYR 33 4.008 0.290 -11.188 221 HE2 TYR 33 HE2 TYR 33 3.334 -3.308 -8.915 222 HH TYR 33 HH TYR 33 3.679 -3.279 -11.147 223 H SER 34 HN SER 34 4.216 3.848 -5.697 224 HA SER 34 HA SER 34 6.137 4.760 -7.800 225 1HB SER 34 2HB SER 34 3.700 6.056 -6.510 226 2HB SER 34 3HB SER 34 4.794 6.806 -7.668 227 HG SER 34 HG SER 34 4.259 4.654 -8.882 228 H ASN 35 HN ASN 35 6.044 4.442 -4.454 229 HA ASN 35 HA ASN 35 7.847 6.814 -4.099 230 1HB ASN 35 2HB ASN 35 5.625 5.685 -2.321 231 2HB ASN 35 3HB ASN 35 6.872 6.761 -1.730 232 1HD2 ASN 35 2HD2 ASN 35 4.160 8.323 -4.436 233 2HD2 ASN 35 1HD2 ASN 35 4.336 6.572 -4.254 234 H CYS 36 HN CYS 36 7.720 3.443 -3.729 235 HA CYS 36 HA CYS 36 9.902 3.497 -1.709 236 1HB CYS 36 2HB CYS 36 7.419 2.166 -1.559 237 2HB CYS 36 3HB CYS 36 8.554 0.922 -2.066 238 HA PRO 37 HA PRO 37 12.124 1.444 -5.032 239 1HB PRO 37 2HB PRO 37 14.232 0.354 -3.669 240 2HB PRO 37 3HB PRO 37 14.082 2.108 -3.961 241 1HG PRO 37 2HG PRO 37 13.243 0.575 -1.483 242 2HG PRO 37 3HG PRO 37 14.237 2.060 -1.546 243 1HD PRO 37 2HD PRO 37 11.583 2.127 -1.059 244 2HD PRO 37 3HD PRO 37 12.356 3.407 -2.045 245 HA PRO 38 HA PRO 38 13.339 -0.211 -6.017 246 1HB PRO 38 2HB PRO 38 13.119 -2.286 -7.737 247 2HB PRO 38 3HB PRO 38 13.964 -2.461 -6.180 248 1HG PRO 38 2HG PRO 38 11.074 -3.181 -6.779 249 2HG PRO 38 3HG PRO 38 12.323 -4.239 -6.065 250 1HD PRO 38 2HD PRO 38 10.537 -2.806 -4.537 251 2HD PRO 38 3HD PRO 38 12.212 -3.066 -3.998 252 OH TYR 39 OH TYR 39 8.260 -5.136 -4.558 253 H TYR 39 HN TYR 39 10.055 0.023 -5.733 254 HA TYR 39 HA TYR 39 9.265 -0.338 -8.479 255 1HB TYR 39 2HB TYR 39 7.686 0.743 -6.147 256 2HB TYR 39 3HB TYR 39 7.052 0.042 -7.656 257 HD1 TYR 39 HD1 TYR 39 8.268 -2.405 -8.153 258 HD2 TYR 39 HD2 TYR 39 7.334 -0.684 -4.306 259 HE1 TYR 39 HE1 TYR 39 8.530 -4.621 -7.095 260 HE2 TYR 39 HE2 TYR 39 7.474 -2.928 -3.277 261 HH TYR 39 HH TYR 39 7.569 -5.356 -3.917 262 H VAL 40 HN VAL 40 9.261 2.433 -6.248 263 HA VAL 40 HA VAL 40 8.616 4.641 -7.077 264 HB VAL 40 HB VAL 40 10.290 4.135 -5.400 265 1HG1 VAL 40 3HG1 VAL 40 11.909 2.884 -6.946 266 2HG1 VAL 40 1HG1 VAL 40 12.518 4.486 -7.402 267 3HG1 VAL 40 2HG1 VAL 40 12.598 3.965 -5.721 268 1HG2 VAL 40 3HG2 VAL 40 11.007 6.540 -7.049 269 2HG2 VAL 40 1HG2 VAL 40 9.802 6.434 -5.748 270 3HG2 VAL 40 2HG2 VAL 40 11.529 6.199 -5.398 Start of MODEL 6 Raw file had 270 H/Q atoms Start of MODEL 6 1 1H ASP 1 1HN ASP 1 -9.130 0.986 10.270 2 2H ASP 1 2HN ASP 1 -8.931 2.493 10.888 3 3H ASP 1 3HN ASP 1 -10.192 2.172 9.832 4 HA ASP 1 HA ASP 1 -8.615 1.823 8.070 5 1HB ASP 1 2HB ASP 1 -7.476 4.043 7.965 6 2HB ASP 1 3HB ASP 1 -9.171 4.182 8.375 7 H ALA 2 HN ALA 2 -6.200 2.377 7.557 8 HA ALA 2 HA ALA 2 -4.054 2.058 9.164 9 1HB ALA 2 3HB ALA 2 -4.998 -0.168 9.844 10 2HB ALA 2 1HB ALA 2 -5.024 -0.591 8.112 11 3HB ALA 2 2HB ALA 2 -3.478 -0.235 8.964 12 H CYS 3 HN CYS 3 -5.747 1.241 6.118 13 HA CYS 3 HA CYS 3 -3.727 0.441 4.468 14 1HB CYS 3 2HB CYS 3 -6.163 2.202 4.001 15 2HB CYS 3 3HB CYS 3 -5.030 1.950 2.679 16 H GLU 4 HN GLU 4 -4.580 3.881 4.951 17 HA GLU 4 HA GLU 4 -2.691 4.798 2.991 18 1HB GLU 4 2HB GLU 4 -4.880 5.854 4.352 19 2HB GLU 4 3HB GLU 4 -3.544 6.720 5.112 20 1HG GLU 4 2HG GLU 4 -4.031 6.486 2.099 21 2HG GLU 4 3HG GLU 4 -4.665 7.798 3.086 22 H GLN 5 HN GLN 5 -2.768 4.692 6.552 23 HA GLN 5 HA GLN 5 -0.145 5.709 6.941 24 1HB GLN 5 2HB GLN 5 -0.236 4.844 9.192 25 2HB GLN 5 3HB GLN 5 -1.798 5.578 8.743 26 1HG GLN 5 2HG GLN 5 -2.797 3.537 8.479 27 2HG GLN 5 3HG GLN 5 -1.283 2.603 8.679 28 1HE2 GLN 5 2HE2 GLN 5 -1.953 2.185 12.086 29 2HE2 GLN 5 1HE2 GLN 5 -1.589 1.420 10.536 30 H ALA 6 HN ALA 6 -1.245 2.331 6.240 31 HA ALA 6 HA ALA 6 1.289 1.086 6.776 32 1HB ALA 6 3HB ALA 6 -1.138 0.350 5.088 33 2HB ALA 6 1HB ALA 6 0.300 -0.646 5.148 34 3HB ALA 6 2HB ALA 6 -0.614 -0.326 6.641 35 H ALA 7 HN ALA 7 -0.230 2.602 3.919 36 HA ALA 7 HA ALA 7 1.940 1.942 2.228 37 1HB ALA 7 1HB ALA 7 -0.576 2.846 1.823 38 2HB ALA 7 2HB ALA 7 0.340 4.324 1.524 39 3HB ALA 7 3HB ALA 7 0.704 2.861 0.580 40 H ILE 8 HN ILE 8 1.308 4.752 4.191 41 HA ILE 8 HA ILE 8 3.551 6.332 3.417 42 HB ILE 8 HB ILE 8 1.636 6.203 5.657 43 1HG1 ILE 8 2HG1 ILE 8 2.110 8.675 5.670 44 2HG1 ILE 8 3HG1 ILE 8 3.274 8.416 4.363 45 1HG2 ILE 8 2HG2 ILE 8 4.452 7.042 6.348 46 2HG2 ILE 8 3HG2 ILE 8 2.990 7.352 7.310 47 3HG2 ILE 8 1HG2 ILE 8 3.517 5.692 7.064 48 1HD1 ILE 8 1HD1 ILE 8 0.316 7.663 4.351 49 2HD1 ILE 8 2HD1 ILE 8 1.021 9.080 3.546 50 3HD1 ILE 8 3HD1 ILE 8 1.436 7.440 2.983 51 H GLN 9 HN GLN 9 3.228 3.489 5.568 52 HA GLN 9 HA GLN 9 5.851 3.725 6.648 53 1HB GLN 9 2HB GLN 9 3.839 2.243 7.488 54 2HB GLN 9 3HB GLN 9 4.400 1.112 6.298 55 1HG GLN 9 2HG GLN 9 6.771 1.505 7.445 56 2HG GLN 9 3HG GLN 9 5.785 2.069 8.768 57 1HE2 GLN 9 2HE2 GLN 9 4.186 -1.202 9.260 58 2HE2 GLN 9 1HE2 GLN 9 3.625 0.425 8.942 59 H CYS 10 HN CYS 10 4.739 2.782 3.492 60 HA CYS 10 HA CYS 10 5.899 2.546 1.613 61 1HB CYS 10 2HB CYS 10 7.606 3.913 3.056 62 2HB CYS 10 3HB CYS 10 8.560 2.434 3.076 63 H VAL 11 HN VAL 11 4.714 0.383 2.818 64 HA VAL 11 HA VAL 11 6.436 -1.894 2.110 65 HB VAL 11 HB VAL 11 4.683 -2.755 4.061 66 1HG1 VAL 11 1HG1 VAL 11 6.902 -3.705 3.566 67 2HG1 VAL 11 2HG1 VAL 11 7.679 -2.229 4.169 68 3HG1 VAL 11 3HG1 VAL 11 6.773 -3.283 5.281 69 1HG2 VAL 11 1HG2 VAL 11 4.487 -0.451 4.781 70 2HG2 VAL 11 2HG2 VAL 11 5.307 -1.495 5.976 71 3HG2 VAL 11 3HG2 VAL 11 6.279 -0.377 4.978 72 H GLU 12 HN GLU 12 5.373 -2.687 0.252 73 HA GLU 12 HA GLU 12 2.550 -2.499 -0.356 74 1HB GLU 12 2HB GLU 12 4.741 -4.399 -1.206 75 2HB GLU 12 3HB GLU 12 3.081 -4.559 -1.766 76 1HG GLU 12 2HG GLU 12 3.103 -2.400 -2.873 77 2HG GLU 12 3HG GLU 12 4.696 -2.004 -2.224 78 H SER 13 HN SER 13 4.472 -4.956 1.194 79 HA SER 13 HA SER 13 2.224 -6.605 1.684 80 1HB SER 13 2HB SER 13 3.764 -7.954 3.157 81 2HB SER 13 3HB SER 13 4.452 -7.594 1.567 82 HG SER 13 HG SER 13 5.526 -5.811 2.510 83 H ALA 14 HN ALA 14 2.954 -3.751 3.269 84 HA ALA 14 HA ALA 14 1.545 -4.517 5.743 85 1HB ALA 14 2HB ALA 14 3.120 -2.673 5.838 86 2HB ALA 14 3HB ALA 14 2.180 -1.766 4.629 87 3HB ALA 14 1HB ALA 14 1.478 -2.165 6.219 88 H CYS 15 HN CYS 15 0.760 -2.584 2.640 89 HA CYS 15 HA CYS 15 -2.018 -2.515 3.337 90 1HB CYS 15 2HB CYS 15 -0.408 -2.130 0.822 91 2HB CYS 15 3HB CYS 15 -2.175 -2.147 0.780 92 H GLU 16 HN GLU 16 -0.144 -4.985 1.544 93 HA GLU 16 HA GLU 16 -2.245 -6.546 0.595 94 1HB GLU 16 2HB GLU 16 0.289 -7.424 1.996 95 2HB GLU 16 3HB GLU 16 -0.801 -8.507 1.129 96 1HG GLU 16 2HG GLU 16 -0.514 -7.296 -0.958 97 2HG GLU 16 3HG GLU 16 0.585 -6.142 -0.179 98 H SER 17 HN SER 17 -1.139 -6.207 3.928 99 HA SER 17 HA SER 17 -3.017 -8.218 4.978 100 1HB SER 17 2HB SER 17 -0.987 -8.145 6.091 101 2HB SER 17 3HB SER 17 -0.908 -6.385 6.167 102 HG SER 17 HG SER 17 -2.675 -6.431 7.621 103 H LEU 18 HN LEU 18 -2.563 -4.639 5.125 104 HA LEU 18 HA LEU 18 -4.855 -4.361 6.849 105 1HB LEU 18 2HB LEU 18 -3.159 -2.377 5.261 106 2HB LEU 18 3HB LEU 18 -4.556 -1.888 6.201 107 HG LEU 18 HG LEU 18 -2.707 -1.427 7.421 108 1HD1 LEU 18 1HD1 LEU 18 -4.714 -2.713 8.623 109 2HD1 LEU 18 2HD1 LEU 18 -3.580 -4.068 8.719 110 3HD1 LEU 18 3HD1 LEU 18 -3.204 -2.553 9.547 111 1HD2 LEU 18 3HD2 LEU 18 -0.975 -2.701 6.574 112 2HD2 LEU 18 1HD2 LEU 18 -1.053 -2.924 8.327 113 3HD2 LEU 18 2HD2 LEU 18 -1.650 -4.217 7.261 114 H CYS 19 HN CYS 19 -4.362 -3.795 3.384 115 HA CYS 19 HA CYS 19 -7.001 -2.617 3.121 116 1HB CYS 19 2HB CYS 19 -4.899 -3.174 0.996 117 2HB CYS 19 3HB CYS 19 -6.427 -2.323 0.737 118 H THR 20 HN THR 20 -8.562 -3.668 1.607 119 HA THR 20 HA THR 20 -8.490 -6.588 1.623 120 HB THR 20 HB THR 20 -10.360 -4.836 -0.015 121 HG1 THR 20 1HG THR 20 -10.147 -5.165 2.692 122 1HG2 THR 20 1HG2 THR 20 -10.461 -7.641 1.201 123 2HG2 THR 20 2HG2 THR 20 -11.762 -6.893 0.241 124 3HG2 THR 20 3HG2 THR 20 -10.217 -7.320 -0.513 125 H GLU 21 HN GLU 21 -9.375 -5.551 -1.578 126 HA GLU 21 HA GLU 21 -6.832 -5.290 -2.716 127 1HB GLU 21 2HB GLU 21 -6.678 -7.739 -2.145 128 2HB GLU 21 3HB GLU 21 -8.102 -8.049 -3.127 129 1HG GLU 21 2HG GLU 21 -6.948 -7.598 -5.133 130 2HG GLU 21 3HG GLU 21 -5.712 -6.633 -4.324 131 H GLY 22 HN GLY 22 -7.130 -5.076 -5.081 132 1HA GLY 22 1HA GLY 22 -8.383 -5.244 -7.060 133 2HA GLY 22 2HA GLY 22 -9.910 -5.222 -6.155 134 H GLU 23 HN GLU 23 -8.643 -3.078 -4.461 135 HA GLU 23 HA GLU 23 -8.567 -0.613 -5.992 136 1HB GLU 23 2HB GLU 23 -11.165 -1.645 -4.883 137 2HB GLU 23 3HB GLU 23 -10.763 0.046 -4.572 138 1HG GLU 23 2HG GLU 23 -10.426 0.482 -6.962 139 2HG GLU 23 3HG GLU 23 -10.854 -1.182 -7.361 140 H ASP 24 HN ASP 24 -9.619 -1.971 -2.811 141 HA ASP 24 HA ASP 24 -8.724 0.161 -1.291 142 1HB ASP 24 2HB ASP 24 -9.993 -2.007 -0.520 143 2HB ASP 24 3HB ASP 24 -8.450 -2.785 -0.433 144 NH1 ARG 25 NH2 ARG 25 -3.083 -8.728 -1.781 145 NH2 ARG 25 NH1 ARG 25 -4.780 -9.032 -0.232 146 H ARG 25 HN ARG 25 -6.982 -2.846 -2.104 147 HA ARG 25 HA ARG 25 -4.499 -1.905 -1.089 148 1HB ARG 25 2HB ARG 25 -5.148 -3.957 -3.265 149 2HB ARG 25 3HB ARG 25 -3.484 -3.423 -3.035 150 1HG ARG 25 2HG ARG 25 -3.550 -4.086 -0.664 151 2HG ARG 25 3HG ARG 25 -5.223 -4.594 -0.909 152 1HD ARG 25 2HD ARG 25 -4.076 -6.091 -2.851 153 2HD ARG 25 3HD ARG 25 -2.633 -5.869 -1.839 154 HE ARG 25 HE ARG 25 -5.000 -6.593 -0.336 155 1HH1 ARG 25 2HH2 ARG 25 -2.546 -8.132 -2.397 156 2HH1 ARG 25 1HH2 ARG 25 -3.048 -9.731 -1.966 157 1HH2 ARG 25 2HH1 ARG 25 -5.582 -8.658 0.284 158 2HH2 ARG 25 1HH1 ARG 25 -4.694 -10.048 -0.248 159 H THR 26 HN THR 26 -5.797 -1.935 -4.597 160 HA THR 26 HA THR 26 -3.699 -0.909 -5.805 161 HB THR 26 HB THR 26 -6.447 0.250 -6.345 162 HG1 THR 26 1HG THR 26 -6.893 -1.555 -7.455 163 1HG2 THR 26 2HG2 THR 26 -4.057 -0.513 -8.097 164 2HG2 THR 26 3HG2 THR 26 -5.609 0.059 -8.734 165 3HG2 THR 26 1HG2 THR 26 -4.619 1.139 -7.754 166 H GLY 27 HN GLY 27 -6.112 1.308 -4.196 167 1HA GLY 27 1HA GLY 27 -4.736 3.656 -5.042 168 2HA GLY 27 2HA GLY 27 -5.864 3.556 -3.677 169 H CYS 28 HN CYS 28 -4.305 1.556 -2.197 170 HA CYS 28 HA CYS 28 -2.278 3.184 -0.864 171 1HB CYS 28 2HB CYS 28 -3.306 1.444 0.477 172 2HB CYS 28 3HB CYS 28 -3.029 0.201 -0.691 173 OH TYR 29 OH TYR 29 1.569 -6.276 -3.628 174 H TYR 29 HN TYR 29 -2.175 0.268 -2.798 175 HA TYR 29 HA TYR 29 0.482 -0.271 -2.673 176 1HB TYR 29 2HB TYR 29 -1.816 -1.342 -3.896 177 2HB TYR 29 3HB TYR 29 -0.826 -0.953 -5.267 178 HD1 TYR 29 HD2 TYR 29 -1.236 -2.968 -2.222 179 HD2 TYR 29 HD1 TYR 29 1.358 -2.196 -5.578 180 HE1 TYR 29 HE2 TYR 29 -0.313 -5.247 -2.025 181 HE2 TYR 29 HE1 TYR 29 2.349 -4.426 -5.310 182 HH TYR 29 HH TYR 29 1.495 -6.703 -2.759 183 H MET 30 HN MET 30 -1.289 1.499 -5.200 184 HA MET 30 HA MET 30 0.765 2.232 -6.920 185 1HB MET 30 2HB MET 30 -1.853 3.531 -6.116 186 2HB MET 30 3HB MET 30 -0.848 4.185 -7.406 187 1HG MET 30 2HG MET 30 -2.013 1.362 -7.318 188 2HG MET 30 3HG MET 30 -2.581 2.701 -8.291 189 1HE MET 30 3HE MET 30 -0.938 3.792 -10.184 190 2HE MET 30 1HE MET 30 0.565 3.694 -9.235 191 3HE MET 30 2HE MET 30 0.485 2.943 -10.842 192 OH TYR 31 OH TYR 31 4.928 8.673 0.466 193 H TYR 31 HN TYR 31 -0.056 3.778 -3.766 194 HA TYR 31 HA TYR 31 1.708 6.025 -4.116 195 1HB TYR 31 2HB TYR 31 0.054 5.859 -2.153 196 2HB TYR 31 3HB TYR 31 0.956 4.508 -1.550 197 HD1 TYR 31 HD2 TYR 31 1.371 8.145 -2.305 198 HD2 TYR 31 HD1 TYR 31 2.818 4.702 -0.157 199 HE1 TYR 31 HE2 TYR 31 3.048 9.548 -1.166 200 HE2 TYR 31 HE1 TYR 31 4.519 6.097 0.949 201 HH TYR 31 HH TYR 31 5.623 8.098 0.811 202 H ILE 32 HN ILE 32 2.171 2.904 -2.520 203 HA ILE 32 HA ILE 32 4.867 3.377 -1.715 204 HB ILE 32 HB ILE 32 3.584 0.667 -2.305 205 1HG1 ILE 32 2HG1 ILE 32 3.306 2.464 0.135 206 2HG1 ILE 32 3HG1 ILE 32 2.015 1.889 -0.952 207 1HG2 ILE 32 1HG2 ILE 32 5.797 1.520 -0.392 208 2HG2 ILE 32 2HG2 ILE 32 5.156 -0.126 -0.540 209 3HG2 ILE 32 3HG2 ILE 32 6.009 0.597 -1.891 210 1HD1 ILE 32 3HD1 ILE 32 2.853 -0.453 -0.339 211 2HD1 ILE 32 1HD1 ILE 32 3.509 0.384 1.098 212 3HD1 ILE 32 2HD1 ILE 32 1.769 0.386 0.767 213 OH TYR 33 OH TYR 33 3.147 -1.271 -11.706 214 H TYR 33 HN TYR 33 3.435 1.663 -4.372 215 HA TYR 33 HA TYR 33 5.609 0.691 -5.803 216 1HB TYR 33 2HB TYR 33 3.255 0.067 -5.944 217 2HB TYR 33 3HB TYR 33 2.865 1.673 -6.564 218 HD1 TYR 33 HD2 TYR 33 4.249 -1.652 -7.315 219 HD2 TYR 33 HD1 TYR 33 3.233 2.251 -8.866 220 HE1 TYR 33 HE2 TYR 33 3.888 -2.624 -9.582 221 HE2 TYR 33 HE1 TYR 33 2.878 1.276 -11.090 222 HH TYR 33 HH TYR 33 3.328 -0.603 -12.388 223 H SER 34 HN SER 34 4.241 3.998 -5.621 224 HA SER 34 HA SER 34 5.891 4.894 -7.935 225 1HB SER 34 2HB SER 34 3.874 6.365 -6.210 226 2HB SER 34 3HB SER 34 4.739 6.990 -7.623 227 HG SER 34 HG SER 34 3.021 4.711 -7.538 228 H ASN 35 HN ASN 35 6.098 4.614 -4.493 229 HA ASN 35 HA ASN 35 8.002 6.949 -4.369 230 1HB ASN 35 2HB ASN 35 5.996 5.830 -2.362 231 2HB ASN 35 3HB ASN 35 7.345 6.847 -1.880 232 1HD2 ASN 35 2HD2 ASN 35 4.144 8.618 -3.706 233 2HD2 ASN 35 1HD2 ASN 35 4.319 6.867 -3.740 234 H CYS 36 HN CYS 36 7.833 3.532 -3.762 235 HA CYS 36 HA CYS 36 10.127 3.733 -1.877 236 1HB CYS 36 2HB CYS 36 7.693 2.385 -1.579 237 2HB CYS 36 3HB CYS 36 8.814 1.122 -2.119 238 HA PRO 37 HA PRO 37 12.426 1.545 -5.109 239 1HB PRO 37 2HB PRO 37 14.600 0.680 -3.730 240 2HB PRO 37 3HB PRO 37 14.355 2.403 -4.132 241 1HG PRO 37 2HG PRO 37 13.735 0.998 -1.526 242 2HG PRO 37 3HG PRO 37 14.582 2.554 -1.752 243 1HD PRO 37 2HD PRO 37 11.899 2.327 -1.152 244 2HD PRO 37 3HD PRO 37 12.533 3.695 -2.119 245 HA PRO 38 HA PRO 38 13.593 -0.098 -6.109 246 1HB PRO 38 2HB PRO 38 13.491 -2.333 -7.574 247 2HB PRO 38 3HB PRO 38 14.353 -2.314 -6.015 248 1HG PRO 38 2HG PRO 38 11.493 -3.216 -6.481 249 2HG PRO 38 3HG PRO 38 12.808 -4.177 -5.738 250 1HD PRO 38 2HD PRO 38 11.036 -2.722 -4.238 251 2HD PRO 38 3HD PRO 38 12.758 -2.839 -3.779 252 OH TYR 39 OH TYR 39 7.858 -3.950 -2.855 253 H TYR 39 HN TYR 39 10.431 0.314 -5.660 254 HA TYR 39 HA TYR 39 9.381 -0.444 -8.274 255 1HB TYR 39 2HB TYR 39 7.930 1.127 -6.169 256 2HB TYR 39 3HB TYR 39 7.286 0.036 -7.400 257 HD1 TYR 39 HD1 TYR 39 8.501 -2.489 -7.107 258 HD2 TYR 39 HD2 TYR 39 7.691 0.411 -4.023 259 HE1 TYR 39 HE1 TYR 39 8.457 -4.291 -5.402 260 HE2 TYR 39 HE2 TYR 39 7.749 -1.360 -2.326 261 HH TYR 39 HH TYR 39 7.080 -4.456 -3.151 262 H VAL 40 HN VAL 40 9.607 2.562 -6.358 263 HA VAL 40 HA VAL 40 8.583 4.472 -7.818 264 HB VAL 40 HB VAL 40 9.563 4.958 -5.777 265 1HG1 VAL 40 2HG1 VAL 40 11.507 3.413 -5.794 266 2HG1 VAL 40 3HG1 VAL 40 12.348 4.492 -6.885 267 3HG1 VAL 40 1HG1 VAL 40 11.937 5.034 -5.248 268 1HG2 VAL 40 2HG2 VAL 40 9.569 6.846 -7.464 269 2HG2 VAL 40 3HG2 VAL 40 10.700 7.029 -6.108 270 3HG2 VAL 40 1HG2 VAL 40 11.293 6.524 -7.706 Start of MODEL 7 Raw file had 270 H/Q atoms Start of MODEL 7 1 1H ASP 1 2HN ASP 1 -5.218 6.868 8.242 2 2H ASP 1 3HN ASP 1 -5.590 6.930 6.625 3 3H ASP 1 1HN ASP 1 -6.580 7.604 7.750 4 HA ASP 1 HA ASP 1 -7.165 5.442 8.611 5 1HB ASP 1 2HB ASP 1 -8.193 4.404 6.609 6 2HB ASP 1 3HB ASP 1 -8.378 6.147 6.541 7 H ALA 2 HN ALA 2 -7.121 3.097 7.908 8 HA ALA 2 HA ALA 2 -4.732 1.873 8.590 9 1HB ALA 2 2HB ALA 2 -7.044 0.864 6.860 10 2HB ALA 2 3HB ALA 2 -5.751 -0.161 7.468 11 3HB ALA 2 1HB ALA 2 -6.820 0.653 8.606 12 H CYS 3 HN CYS 3 -6.047 1.813 5.284 13 HA CYS 3 HA CYS 3 -3.891 0.717 3.965 14 1HB CYS 3 2HB CYS 3 -6.052 2.638 3.074 15 2HB CYS 3 3HB CYS 3 -4.811 2.153 1.976 16 H GLU 4 HN GLU 4 -4.533 4.284 4.137 17 HA GLU 4 HA GLU 4 -1.986 4.772 2.880 18 1HB GLU 4 2HB GLU 4 -3.745 6.735 4.384 19 2HB GLU 4 3HB GLU 4 -2.224 7.109 3.553 20 1HG GLU 4 2HG GLU 4 -3.269 5.854 1.505 21 2HG GLU 4 3HG GLU 4 -4.820 6.093 2.340 22 H GLN 5 HN GLN 5 -2.798 4.383 6.340 23 HA GLN 5 HA GLN 5 -0.221 5.254 7.248 24 1HB GLN 5 2HB GLN 5 -2.306 3.418 8.404 25 2HB GLN 5 3HB GLN 5 -0.739 3.662 9.196 26 1HG GLN 5 2HG GLN 5 -1.065 6.059 9.264 27 2HG GLN 5 3HG GLN 5 -2.600 5.943 8.408 28 1HE2 GLN 5 2HE2 GLN 5 -3.052 6.105 12.212 29 2HE2 GLN 5 1HE2 GLN 5 -1.813 6.867 11.210 30 H ALA 6 HN ALA 6 -1.368 2.080 6.037 31 HA ALA 6 HA ALA 6 1.056 0.604 6.440 32 1HB ALA 6 3HB ALA 6 -1.274 0.406 4.542 33 2HB ALA 6 1HB ALA 6 0.222 -0.329 4.015 34 3HB ALA 6 2HB ALA 6 -0.513 -0.820 5.544 35 H ALA 7 HN ALA 7 -0.043 2.527 3.614 36 HA ALA 7 HA ALA 7 2.501 2.160 2.348 37 1HB ALA 7 1HB ALA 7 0.099 3.831 1.645 38 2HB ALA 7 2HB ALA 7 1.592 3.762 0.660 39 3HB ALA 7 3HB ALA 7 0.683 2.296 0.962 40 H ILE 8 HN ILE 8 1.446 4.641 4.520 41 HA ILE 8 HA ILE 8 3.540 6.514 4.123 42 HB ILE 8 HB ILE 8 1.605 5.795 6.220 43 1HG1 ILE 8 2HG1 ILE 8 1.942 8.290 6.778 44 2HG1 ILE 8 3HG1 ILE 8 2.979 8.339 5.347 45 1HG2 ILE 8 2HG2 ILE 8 4.287 6.706 7.245 46 2HG2 ILE 8 3HG2 ILE 8 2.750 6.692 8.140 47 3HG2 ILE 8 1HG2 ILE 8 3.452 5.171 7.609 48 1HD1 ILE 8 1HD1 ILE 8 1.003 7.348 4.060 49 2HD1 ILE 8 2HD1 ILE 8 0.040 7.563 5.540 50 3HD1 ILE 8 3HD1 ILE 8 0.725 8.978 4.719 51 H GLN 9 HN GLN 9 3.431 3.287 5.695 52 HA GLN 9 HA GLN 9 6.091 3.628 6.722 53 1HB GLN 9 2HB GLN 9 4.305 2.230 7.809 54 2HB GLN 9 3HB GLN 9 4.519 1.043 6.555 55 1HG GLN 9 2HG GLN 9 5.701 0.622 8.702 56 2HG GLN 9 3HG GLN 9 6.765 0.576 7.275 57 1HE2 GLN 9 2HE2 GLN 9 8.604 3.539 8.214 58 2HE2 GLN 9 1HE2 GLN 9 8.220 2.413 6.914 59 H CYS 10 HN CYS 10 4.839 2.790 3.614 60 HA CYS 10 HA CYS 10 5.952 2.557 1.716 61 1HB CYS 10 2HB CYS 10 7.638 4.043 3.043 62 2HB CYS 10 3HB CYS 10 8.642 2.594 3.106 63 H VAL 11 HN VAL 11 4.824 0.381 2.504 64 HA VAL 11 HA VAL 11 6.664 -1.858 2.114 65 HB VAL 11 HB VAL 11 4.780 -2.605 4.069 66 1HG1 VAL 11 1HG1 VAL 11 7.806 -2.340 4.174 67 2HG1 VAL 11 2HG1 VAL 11 6.804 -3.226 5.345 68 3HG1 VAL 11 3HG1 VAL 11 6.872 -3.762 3.662 69 1HG2 VAL 11 3HG2 VAL 11 4.775 -0.233 4.735 70 2HG2 VAL 11 1HG2 VAL 11 5.498 -1.302 5.963 71 3HG2 VAL 11 2HG2 VAL 11 6.563 -0.336 4.926 72 H GLU 12 HN GLU 12 5.688 -2.859 0.310 73 HA GLU 12 HA GLU 12 2.949 -2.576 -0.566 74 1HB GLU 12 2HB GLU 12 5.073 -4.697 -1.093 75 2HB GLU 12 3HB GLU 12 3.447 -4.777 -1.777 76 1HG GLU 12 2HG GLU 12 3.730 -2.660 -2.944 77 2HG GLU 12 3HG GLU 12 5.334 -2.446 -2.206 78 H SER 13 HN SER 13 4.638 -4.981 1.300 79 HA SER 13 HA SER 13 2.513 -6.708 1.641 80 1HB SER 13 2HB SER 13 4.629 -6.288 3.785 81 2HB SER 13 3HB SER 13 3.942 -7.821 3.220 82 HG SER 13 HG SER 13 5.057 -7.271 1.144 83 H ALA 14 HN ALA 14 3.135 -3.732 3.414 84 HA ALA 14 HA ALA 14 1.319 -4.343 5.579 85 1HB ALA 14 3HB ALA 14 2.945 -2.482 5.736 86 2HB ALA 14 1HB ALA 14 2.039 -1.598 4.488 87 3HB ALA 14 2HB ALA 14 1.280 -2.000 6.044 88 H CYS 15 HN CYS 15 0.956 -2.664 2.329 89 HA CYS 15 HA CYS 15 -1.873 -2.156 2.679 90 1HB CYS 15 2HB CYS 15 -0.280 -2.888 0.128 91 2HB CYS 15 3HB CYS 15 -1.850 -2.095 0.189 92 H GLU 16 HN GLU 16 -0.027 -4.923 1.313 93 HA GLU 16 HA GLU 16 -2.209 -6.347 0.285 94 1HB GLU 16 2HB GLU 16 0.148 -6.904 -0.134 95 2HB GLU 16 3HB GLU 16 0.344 -7.443 1.536 96 1HG GLU 16 2HG GLU 16 -1.886 -8.747 0.028 97 2HG GLU 16 3HG GLU 16 -0.261 -9.096 -0.550 98 H SER 17 HN SER 17 -0.729 -6.613 3.528 99 HA SER 17 HA SER 17 -2.636 -8.436 4.615 100 1HB SER 17 2HB SER 17 -0.397 -8.008 5.549 101 2HB SER 17 3HB SER 17 -0.840 -6.337 5.921 102 HG SER 17 HG SER 17 -1.676 -8.735 7.140 103 H LEU 18 HN LEU 18 -2.442 -4.905 4.577 104 HA LEU 18 HA LEU 18 -4.405 -4.590 6.646 105 1HB LEU 18 2HB LEU 18 -2.282 -3.375 6.487 106 2HB LEU 18 3HB LEU 18 -2.827 -2.587 4.980 107 HG LEU 18 HG LEU 18 -4.455 -1.398 6.025 108 1HD1 LEU 18 1HD1 LEU 18 -3.756 -3.120 8.505 109 2HD1 LEU 18 2HD1 LEU 18 -4.634 -1.609 8.718 110 3HD1 LEU 18 3HD1 LEU 18 -5.366 -2.910 7.788 111 1HD2 LEU 18 3HD2 LEU 18 -1.804 -1.385 7.470 112 2HD2 LEU 18 1HD2 LEU 18 -2.473 -0.283 6.243 113 3HD2 LEU 18 2HD2 LEU 18 -3.058 -0.212 7.905 114 H CYS 19 HN CYS 19 -4.288 -3.777 3.174 115 HA CYS 19 HA CYS 19 -7.015 -2.632 3.237 116 1HB CYS 19 2HB CYS 19 -5.072 -3.170 0.962 117 2HB CYS 19 3HB CYS 19 -6.612 -2.326 0.752 118 H THR 20 HN THR 20 -8.579 -3.719 1.636 119 HA THR 20 HA THR 20 -8.454 -6.651 1.934 120 HB THR 20 HB THR 20 -10.413 -4.875 0.466 121 HG1 THR 20 1HG THR 20 -10.727 -4.729 2.574 122 1HG2 THR 20 2HG2 THR 20 -10.266 -7.914 0.709 123 2HG2 THR 20 3HG2 THR 20 -11.806 -7.048 0.499 124 3HG2 THR 20 1HG2 THR 20 -10.569 -6.953 -0.743 125 H GLU 21 HN GLU 21 -9.193 -5.339 -1.265 126 HA GLU 21 HA GLU 21 -6.823 -5.769 -2.673 127 1HB GLU 21 2HB GLU 21 -7.320 -8.238 -1.818 128 2HB GLU 21 3HB GLU 21 -8.696 -8.181 -2.898 129 1HG GLU 21 2HG GLU 21 -7.242 -7.909 -4.815 130 2HG GLU 21 3HG GLU 21 -5.832 -7.597 -3.775 131 H GLY 22 HN GLY 22 -7.377 -5.672 -5.022 132 1HA GLY 22 1HA GLY 22 -8.767 -5.770 -6.858 133 2HA GLY 22 2HA GLY 22 -10.149 -6.101 -5.804 134 H GLU 23 HN GLU 23 -8.679 -3.483 -4.590 135 HA GLU 23 HA GLU 23 -9.110 -1.251 -6.186 136 1HB GLU 23 2HB GLU 23 -11.648 -1.844 -5.915 137 2HB GLU 23 3HB GLU 23 -11.428 -1.517 -4.195 138 1HG GLU 23 2HG GLU 23 -10.389 0.766 -5.051 139 2HG GLU 23 3HG GLU 23 -11.178 0.343 -6.576 140 H ASP 24 HN ASP 24 -9.963 -2.146 -2.794 141 HA ASP 24 HA ASP 24 -9.024 0.084 -1.609 142 1HB ASP 24 2HB ASP 24 -10.166 -2.063 -0.549 143 2HB ASP 24 3HB ASP 24 -8.584 -2.759 -0.473 144 NH1 ARG 25 NH2 ARG 25 -3.280 -8.419 -2.314 145 NH2 ARG 25 NH1 ARG 25 -4.959 -8.953 -0.793 146 H ARG 25 HN ARG 25 -7.033 -2.776 -2.207 147 HA ARG 25 HA ARG 25 -4.679 -1.742 -1.008 148 1HB ARG 25 2HB ARG 25 -5.071 -3.608 -3.405 149 2HB ARG 25 3HB ARG 25 -3.461 -3.141 -2.829 150 1HG ARG 25 2HG ARG 25 -3.909 -4.036 -0.610 151 2HG ARG 25 3HG ARG 25 -5.558 -4.495 -1.113 152 1HD ARG 25 2HD ARG 25 -4.272 -5.822 -3.011 153 2HD ARG 25 3HD ARG 25 -2.853 -5.593 -1.957 154 HE ARG 25 HE ARG 25 -5.096 -6.549 -0.442 155 1HH1 ARG 25 2HH2 ARG 25 -2.699 -7.735 -2.797 156 2HH1 ARG 25 1HH2 ARG 25 -3.170 -9.403 -2.555 157 1HH2 ARG 25 2HH1 ARG 25 -5.688 -8.607 -0.179 158 2HH2 ARG 25 1HH1 ARG 25 -4.852 -9.964 -0.897 159 H THR 26 HN THR 26 -6.004 -1.312 -4.304 160 HA THR 26 HA THR 26 -3.829 -0.390 -5.632 161 HB THR 26 HB THR 26 -6.634 0.736 -6.023 162 HG1 THR 26 1HG THR 26 -6.930 -1.337 -5.940 163 1HG2 THR 26 2HG2 THR 26 -4.773 1.732 -7.396 164 2HG2 THR 26 3HG2 THR 26 -4.403 0.108 -8.021 165 3HG2 THR 26 1HG2 THR 26 -5.982 0.865 -8.331 166 H GLY 27 HN GLY 27 -5.967 1.872 -3.644 167 1HA GLY 27 1HA GLY 27 -4.426 4.145 -4.362 168 2HA GLY 27 2HA GLY 27 -5.327 3.934 -2.856 169 H CYS 28 HN CYS 28 -4.053 1.938 -1.585 170 HA CYS 28 HA CYS 28 -1.820 3.125 -0.315 171 1HB CYS 28 2HB CYS 28 -3.429 1.514 0.589 172 2HB CYS 28 3HB CYS 28 -2.784 0.218 -0.390 173 OH TYR 29 OH TYR 29 1.170 -6.349 -3.764 174 H TYR 29 HN TYR 29 -2.105 0.565 -2.687 175 HA TYR 29 HA TYR 29 0.609 -0.304 -2.625 176 1HB TYR 29 2HB TYR 29 -1.823 -1.269 -3.661 177 2HB TYR 29 3HB TYR 29 -0.931 -0.867 -5.107 178 HD1 TYR 29 HD2 TYR 29 -1.057 -2.857 -2.038 179 HD2 TYR 29 HD1 TYR 29 1.018 -2.281 -5.771 180 HE1 TYR 29 HE2 TYR 29 -0.074 -5.118 -1.835 181 HE2 TYR 29 HE1 TYR 29 1.898 -4.583 -5.622 182 HH TYR 29 HH TYR 29 1.707 -6.598 -4.536 183 H MET 30 HN MET 30 -1.326 1.610 -5.001 184 HA MET 30 HA MET 30 0.640 2.285 -6.845 185 1HB MET 30 2HB MET 30 -1.831 3.764 -5.863 186 2HB MET 30 3HB MET 30 -0.710 4.460 -7.020 187 1HG MET 30 2HG MET 30 -0.896 2.434 -8.443 188 2HG MET 30 3HG MET 30 -2.233 1.871 -7.455 189 1HE MET 30 2HE MET 30 -2.968 1.833 -10.294 190 2HE MET 30 3HE MET 30 -3.289 3.362 -11.152 191 3HE MET 30 1HE MET 30 -1.624 2.915 -10.738 192 OH TYR 31 OH TYR 31 4.830 9.074 0.358 193 H TYR 31 HN TYR 31 -0.014 3.787 -3.639 194 HA TYR 31 HA TYR 31 1.809 5.936 -3.989 195 1HB TYR 31 2HB TYR 31 0.257 5.799 -2.055 196 2HB TYR 31 3HB TYR 31 1.177 4.455 -1.409 197 HD1 TYR 31 HD2 TYR 31 1.318 8.048 -2.322 198 HD2 TYR 31 HD1 TYR 31 3.351 4.833 -0.290 199 HE1 TYR 31 HE2 TYR 31 2.879 9.654 -1.323 200 HE2 TYR 31 HE1 TYR 31 4.878 6.452 0.760 201 HH TYR 31 HH TYR 31 5.732 8.913 0.035 202 H ILE 32 HN ILE 32 2.444 2.849 -2.219 203 HA ILE 32 HA ILE 32 5.221 3.221 -1.883 204 HB ILE 32 HB ILE 32 3.489 0.753 -2.228 205 1HG1 ILE 32 2HG1 ILE 32 4.889 1.474 0.309 206 2HG1 ILE 32 3HG1 ILE 32 3.541 2.531 -0.133 207 1HG2 ILE 32 2HG2 ILE 32 6.378 0.789 -1.267 208 2HG2 ILE 32 3HG2 ILE 32 5.289 -0.563 -1.155 209 3HG2 ILE 32 1HG2 ILE 32 5.792 0.010 -2.754 210 1HD1 ILE 32 1HD1 ILE 32 3.297 -0.474 -0.175 211 2HD1 ILE 32 2HD1 ILE 32 2.980 0.455 1.286 212 3HD1 ILE 32 3HD1 ILE 32 2.041 0.769 -0.203 213 OH TYR 33 OH TYR 33 2.100 -1.904 -11.306 214 H TYR 33 HN TYR 33 3.409 1.743 -4.489 215 HA TYR 33 HA TYR 33 5.480 0.748 -6.086 216 1HB TYR 33 2HB TYR 33 3.110 0.130 -5.985 217 2HB TYR 33 3HB TYR 33 2.711 1.703 -6.673 218 HD1 TYR 33 HD2 TYR 33 3.948 -1.698 -7.194 219 HD2 TYR 33 HD1 TYR 33 2.982 2.009 -9.171 220 HE1 TYR 33 HE2 TYR 33 3.251 -2.959 -9.189 221 HE2 TYR 33 HE1 TYR 33 2.343 0.740 -11.193 222 HH TYR 33 HH TYR 33 1.837 -1.314 -12.030 223 H SER 34 HN SER 34 4.265 4.007 -5.672 224 HA SER 34 HA SER 34 5.858 5.076 -7.957 225 1HB SER 34 2HB SER 34 3.687 6.314 -6.195 226 2HB SER 34 3HB SER 34 4.526 7.099 -7.516 227 HG SER 34 HG SER 34 2.823 4.818 -7.513 228 H ASN 35 HN ASN 35 6.191 4.558 -4.641 229 HA ASN 35 HA ASN 35 7.874 6.999 -4.312 230 1HB ASN 35 2HB ASN 35 5.792 5.743 -2.453 231 2HB ASN 35 3HB ASN 35 7.014 6.837 -1.878 232 1HD2 ASN 35 2HD2 ASN 35 3.928 8.336 -4.235 233 2HD2 ASN 35 1HD2 ASN 35 4.341 6.644 -4.201 234 H CYS 36 HN CYS 36 7.890 3.614 -3.905 235 HA CYS 36 HA CYS 36 9.948 3.779 -1.742 236 1HB CYS 36 2HB CYS 36 7.434 2.678 -1.688 237 2HB CYS 36 3HB CYS 36 8.414 1.317 -2.309 238 HA PRO 37 HA PRO 37 12.326 1.151 -4.521 239 1HB PRO 37 2HB PRO 37 13.546 -0.620 -2.672 240 2HB PRO 37 3HB PRO 37 14.180 0.952 -3.210 241 1HG PRO 37 2HG PRO 37 12.605 0.327 -0.719 242 2HG PRO 37 3HG PRO 37 13.988 1.423 -0.905 243 1HD PRO 37 2HD PRO 37 11.375 2.243 -0.781 244 2HD PRO 37 3HD PRO 37 12.539 3.134 -1.783 245 HA PRO 38 HA PRO 38 13.358 -0.899 -5.273 246 1HB PRO 38 2HB PRO 38 12.881 -2.570 -7.356 247 2HB PRO 38 3HB PRO 38 13.208 -3.166 -5.709 248 1HG PRO 38 2HG PRO 38 10.497 -2.769 -7.020 249 2HG PRO 38 3HG PRO 38 11.110 -4.231 -6.190 250 1HD PRO 38 2HD PRO 38 9.557 -2.408 -4.897 251 2HD PRO 38 3HD PRO 38 10.903 -3.224 -4.061 252 OH TYR 39 OH TYR 39 6.379 -3.261 -6.657 253 H TYR 39 HN TYR 39 10.299 0.389 -5.984 254 HA TYR 39 HA TYR 39 10.591 0.913 -8.797 255 1HB TYR 39 2HB TYR 39 8.778 2.375 -6.851 256 2HB TYR 39 3HB TYR 39 8.587 2.165 -8.582 257 HD1 TYR 39 HD1 TYR 39 7.829 -0.035 -9.499 258 HD2 TYR 39 HD2 TYR 39 8.157 0.660 -5.256 259 HE1 TYR 39 HE1 TYR 39 6.695 -2.192 -9.041 260 HE2 TYR 39 HE2 TYR 39 7.072 -1.484 -4.806 261 HH TYR 39 HH TYR 39 6.333 -3.449 -5.705 262 H VAL 40 HN VAL 40 10.622 3.053 -5.941 263 HA VAL 40 HA VAL 40 12.333 5.077 -7.280 264 HB VAL 40 HB VAL 40 10.660 5.061 -4.811 265 1HG1 VAL 40 1HG1 VAL 40 12.117 7.358 -6.117 266 2HG1 VAL 40 2HG1 VAL 40 10.947 7.515 -4.782 267 3HG1 VAL 40 3HG1 VAL 40 12.461 6.665 -4.507 268 1HG2 VAL 40 2HG2 VAL 40 10.225 6.240 -7.587 269 2HG2 VAL 40 3HG2 VAL 40 9.193 5.060 -6.750 270 3HG2 VAL 40 1HG2 VAL 40 9.279 6.737 -6.182 Start of MODEL 8 Raw file had 270 H/Q atoms Start of MODEL 8 1 1H ASP 1 2HN ASP 1 -7.655 4.329 4.117 2 2H ASP 1 3HN ASP 1 -8.642 3.049 3.796 3 3H ASP 1 1HN ASP 1 -9.281 4.532 4.134 4 HA ASP 1 HA ASP 1 -9.042 4.336 6.362 5 1HB ASP 1 2HB ASP 1 -10.349 2.403 5.354 6 2HB ASP 1 3HB ASP 1 -8.935 1.486 5.848 7 H ALA 2 HN ALA 2 -7.735 2.032 7.697 8 HA ALA 2 HA ALA 2 -5.204 2.845 8.342 9 1HB ALA 2 3HB ALA 2 -6.465 0.979 9.395 10 2HB ALA 2 1HB ALA 2 -6.075 -0.043 7.994 11 3HB ALA 2 2HB ALA 2 -4.777 0.593 9.032 12 H CYS 3 HN CYS 3 -6.083 1.099 5.375 13 HA CYS 3 HA CYS 3 -3.899 0.548 3.976 14 1HB CYS 3 2HB CYS 3 -6.116 2.516 3.302 15 2HB CYS 3 3HB CYS 3 -4.870 2.171 2.124 16 H GLU 4 HN GLU 4 -4.703 4.061 4.581 17 HA GLU 4 HA GLU 4 -2.373 4.921 3.194 18 1HB GLU 4 2HB GLU 4 -2.641 7.099 4.260 19 2HB GLU 4 3HB GLU 4 -4.119 6.472 3.513 20 1HG GLU 4 2HG GLU 4 -5.096 7.079 5.442 21 2HG GLU 4 3HG GLU 4 -4.458 5.558 6.046 22 H GLN 5 HN GLN 5 -2.815 4.123 6.642 23 HA GLN 5 HA GLN 5 -0.225 4.884 7.535 24 1HB GLN 5 2HB GLN 5 -1.683 4.462 9.277 25 2HB GLN 5 3HB GLN 5 -2.434 3.084 8.530 26 1HG GLN 5 2HG GLN 5 -1.272 2.338 10.457 27 2HG GLN 5 3HG GLN 5 -0.496 1.649 9.048 28 1HE2 GLN 5 2HE2 GLN 5 1.446 4.652 11.185 29 2HE2 GLN 5 1HE2 GLN 5 -0.314 4.534 11.199 30 H ALA 6 HN ALA 6 -1.421 1.765 6.232 31 HA ALA 6 HA ALA 6 1.020 0.314 6.396 32 1HB ALA 6 2HB ALA 6 -1.417 0.211 4.615 33 2HB ALA 6 3HB ALA 6 0.050 -0.487 3.958 34 3HB ALA 6 1HB ALA 6 -0.601 -1.092 5.485 35 H ALA 7 HN ALA 7 -0.242 2.369 3.798 36 HA ALA 7 HA ALA 7 2.114 2.105 2.242 37 1HB ALA 7 1HB ALA 7 -0.419 3.635 2.062 38 2HB ALA 7 2HB ALA 7 0.974 4.248 1.127 39 3HB ALA 7 3HB ALA 7 0.408 2.588 0.892 40 H ILE 8 HN ILE 8 1.265 4.467 4.648 41 HA ILE 8 HA ILE 8 3.245 6.400 4.044 42 HB ILE 8 HB ILE 8 1.396 5.790 6.243 43 1HG1 ILE 8 2HG1 ILE 8 1.620 8.296 6.574 44 2HG1 ILE 8 3HG1 ILE 8 2.789 8.294 5.241 45 1HG2 ILE 8 1HG2 ILE 8 4.077 6.844 7.119 46 2HG2 ILE 8 2HG2 ILE 8 2.570 6.824 8.069 47 3HG2 ILE 8 3HG2 ILE 8 3.318 5.298 7.598 48 1HD1 ILE 8 3HD1 ILE 8 1.015 7.220 3.806 49 2HD1 ILE 8 1HD1 ILE 8 -0.113 7.432 5.174 50 3HD1 ILE 8 2HD1 ILE 8 0.615 8.851 4.384 51 H GLN 9 HN GLN 9 3.383 3.312 5.883 52 HA GLN 9 HA GLN 9 6.049 3.918 6.779 53 1HB GLN 9 2HB GLN 9 4.338 2.241 7.832 54 2HB GLN 9 3HB GLN 9 4.883 1.139 6.595 55 1HG GLN 9 2HG GLN 9 7.314 1.748 7.422 56 2HG GLN 9 3HG GLN 9 6.485 2.448 8.786 57 1HE2 GLN 9 2HE2 GLN 9 7.538 -1.281 9.173 58 2HE2 GLN 9 1HE2 GLN 9 8.277 -0.038 8.174 59 H CYS 10 HN CYS 10 4.859 2.948 3.656 60 HA CYS 10 HA CYS 10 5.972 2.760 1.728 61 1HB CYS 10 2HB CYS 10 7.726 4.172 3.070 62 2HB CYS 10 3HB CYS 10 8.705 2.716 3.053 63 H VAL 11 HN VAL 11 4.825 0.589 2.939 64 HA VAL 11 HA VAL 11 6.577 -1.628 2.144 65 HB VAL 11 HB VAL 11 4.871 -2.587 4.088 66 1HG1 VAL 11 3HG1 VAL 11 7.034 -3.546 3.428 67 2HG1 VAL 11 1HG1 VAL 11 7.880 -2.150 4.131 68 3HG1 VAL 11 2HG1 VAL 11 6.972 -3.265 5.178 69 1HG2 VAL 11 1HG2 VAL 11 4.749 -0.337 4.987 70 2HG2 VAL 11 2HG2 VAL 11 5.648 -1.435 6.078 71 3HG2 VAL 11 3HG2 VAL 11 6.546 -0.269 5.070 72 H GLU 12 HN GLU 12 5.502 -2.306 0.271 73 HA GLU 12 HA GLU 12 2.702 -2.130 -0.255 74 1HB GLU 12 2HB GLU 12 4.826 -4.064 -1.270 75 2HB GLU 12 3HB GLU 12 3.130 -4.151 -1.757 76 1HG GLU 12 2HG GLU 12 3.242 -1.799 -2.588 77 2HG GLU 12 3HG GLU 12 4.989 -1.822 -2.276 78 H SER 13 HN SER 13 4.633 -4.591 1.281 79 HA SER 13 HA SER 13 2.596 -6.452 1.571 80 1HB SER 13 2HB SER 13 4.823 -6.008 3.640 81 2HB SER 13 3HB SER 13 4.108 -7.561 3.173 82 HG SER 13 HG SER 13 5.274 -7.568 1.378 83 H ALA 14 HN ALA 14 3.112 -3.575 3.456 84 HA ALA 14 HA ALA 14 1.300 -4.326 5.582 85 1HB ALA 14 2HB ALA 14 2.978 -2.474 5.773 86 2HB ALA 14 3HB ALA 14 2.018 -1.530 4.616 87 3HB ALA 14 1HB ALA 14 1.328 -2.024 6.186 88 H CYS 15 HN CYS 15 0.943 -2.475 2.433 89 HA CYS 15 HA CYS 15 -1.888 -2.061 2.705 90 1HB CYS 15 2HB CYS 15 -0.218 -2.673 0.161 91 2HB CYS 15 3HB CYS 15 -1.798 -1.926 0.211 92 H GLU 16 HN GLU 16 -0.016 -4.782 1.276 93 HA GLU 16 HA GLU 16 -2.121 -6.107 0.074 94 1HB GLU 16 2HB GLU 16 0.429 -6.633 0.029 95 2HB GLU 16 3HB GLU 16 0.115 -7.595 1.473 96 1HG GLU 16 2HG GLU 16 -0.291 -9.269 -0.032 97 2HG GLU 16 3HG GLU 16 -1.872 -8.534 -0.225 98 H SER 17 HN SER 17 -1.098 -6.229 3.480 99 HA SER 17 HA SER 17 -3.130 -8.245 4.186 100 1HB SER 17 2HB SER 17 -2.116 -7.802 6.500 101 2HB SER 17 3HB SER 17 -1.093 -8.571 5.282 102 HG SER 17 HG SER 17 -0.022 -6.617 4.954 103 H LEU 18 HN LEU 18 -2.466 -4.821 4.603 104 HA LEU 18 HA LEU 18 -4.416 -4.435 6.641 105 1HB LEU 18 2HB LEU 18 -2.208 -3.284 6.465 106 2HB LEU 18 3HB LEU 18 -2.768 -2.419 5.031 107 HG LEU 18 HG LEU 18 -4.226 -1.141 6.188 108 1HD1 LEU 18 1HD1 LEU 18 -3.888 -3.171 8.500 109 2HD1 LEU 18 2HD1 LEU 18 -4.647 -1.617 8.781 110 3HD1 LEU 18 3HD1 LEU 18 -5.420 -2.740 7.698 111 1HD2 LEU 18 2HD2 LEU 18 -1.712 -1.565 7.860 112 2HD2 LEU 18 3HD2 LEU 18 -2.132 -0.246 6.739 113 3HD2 LEU 18 1HD2 LEU 18 -2.881 -0.324 8.309 114 H CYS 19 HN CYS 19 -4.271 -3.708 3.185 115 HA CYS 19 HA CYS 19 -6.979 -2.464 3.199 116 1HB CYS 19 2HB CYS 19 -5.048 -3.200 0.980 117 2HB CYS 19 3HB CYS 19 -6.608 -2.390 0.700 118 H THR 20 HN THR 20 -8.529 -3.620 1.689 119 HA THR 20 HA THR 20 -8.416 -6.543 2.051 120 HB THR 20 HB THR 20 -10.447 -4.820 0.561 121 HG1 THR 20 1HG THR 20 -10.390 -4.467 2.795 122 1HG2 THR 20 3HG2 THR 20 -10.318 -7.768 1.353 123 2HG2 THR 20 1HG2 THR 20 -11.793 -6.951 0.770 124 3HG2 THR 20 2HG2 THR 20 -10.401 -7.143 -0.297 125 H GLU 21 HN GLU 21 -9.295 -5.024 -1.065 126 HA GLU 21 HA GLU 21 -7.011 -5.726 -2.592 127 1HB GLU 21 2HB GLU 21 -7.751 -8.049 -1.762 128 2HB GLU 21 3HB GLU 21 -9.299 -7.754 -2.550 129 1HG GLU 21 2HG GLU 21 -8.399 -8.068 -4.668 130 2HG GLU 21 3HG GLU 21 -6.818 -7.420 -4.206 131 H GLY 22 HN GLY 22 -7.689 -5.671 -4.926 132 1HA GLY 22 1HA GLY 22 -9.222 -5.788 -6.650 133 2HA GLY 22 2HA GLY 22 -10.544 -5.441 -5.517 134 H GLU 23 HN GLU 23 -8.592 -3.265 -4.599 135 HA GLU 23 HA GLU 23 -8.313 -1.169 -6.315 136 1HB GLU 23 2HB GLU 23 -10.898 -1.294 -6.581 137 2HB GLU 23 3HB GLU 23 -10.994 -0.829 -4.881 138 1HG GLU 23 2HG GLU 23 -11.287 1.100 -6.256 139 2HG GLU 23 3HG GLU 23 -9.701 1.277 -5.506 140 H ASP 24 HN ASP 24 -9.608 -2.113 -3.095 141 HA ASP 24 HA ASP 24 -8.888 0.097 -1.649 142 1HB ASP 24 2HB ASP 24 -10.085 -2.065 -0.790 143 2HB ASP 24 3HB ASP 24 -8.530 -2.783 -0.630 144 NH1 ARG 25 NH2 ARG 25 -3.673 -8.796 -2.180 145 NH2 ARG 25 NH1 ARG 25 -5.451 -9.047 -0.720 146 H ARG 25 HN ARG 25 -6.991 -2.827 -2.149 147 HA ARG 25 HA ARG 25 -4.567 -1.990 -0.991 148 1HB ARG 25 2HB ARG 25 -5.150 -3.815 -3.383 149 2HB ARG 25 3HB ARG 25 -3.494 -3.449 -2.878 150 1HG ARG 25 2HG ARG 25 -3.953 -4.279 -0.607 151 2HG ARG 25 3HG ARG 25 -5.615 -4.664 -1.098 152 1HD ARG 25 2HD ARG 25 -4.512 -6.134 -2.928 153 2HD ARG 25 3HD ARG 25 -2.990 -5.895 -2.043 154 HE ARG 25 HE ARG 25 -5.058 -6.653 -0.250 155 1HH1 ARG 25 2HH2 ARG 25 -2.885 -8.236 -2.497 156 2HH1 ARG 25 1HH2 ARG 25 -3.807 -9.717 -2.591 157 1HH2 ARG 25 2HH1 ARG 25 -6.167 -8.635 -0.120 158 2HH2 ARG 25 1HH1 ARG 25 -5.515 -10.032 -0.979 159 H THR 26 HN THR 26 -5.577 -1.792 -4.483 160 HA THR 26 HA THR 26 -3.431 -0.769 -5.516 161 HB THR 26 HB THR 26 -6.154 0.274 -6.340 162 HG1 THR 26 1HG THR 26 -6.186 -1.968 -7.304 163 1HG2 THR 26 2HG2 THR 26 -4.065 0.889 -7.597 164 2HG2 THR 26 3HG2 THR 26 -3.743 -0.837 -7.858 165 3HG2 THR 26 1HG2 THR 26 -5.185 -0.063 -8.560 166 H GLY 27 HN GLY 27 -5.826 1.490 -3.947 167 1HA GLY 27 1HA GLY 27 -4.352 3.866 -4.616 168 2HA GLY 27 2HA GLY 27 -5.430 3.697 -3.225 169 H CYS 28 HN CYS 28 -4.027 1.610 -1.909 170 HA CYS 28 HA CYS 28 -1.965 3.076 -0.432 171 1HB CYS 28 2HB CYS 28 -3.626 1.455 0.484 172 2HB CYS 28 3HB CYS 28 -2.839 0.147 -0.360 173 OH TYR 29 OH TYR 29 1.646 -6.330 -3.406 174 H TYR 29 HN TYR 29 -2.080 0.301 -2.638 175 HA TYR 29 HA TYR 29 0.615 -0.488 -2.441 176 1HB TYR 29 2HB TYR 29 -1.775 -1.342 -3.762 177 2HB TYR 29 3HB TYR 29 -0.665 -0.943 -5.067 178 HD1 TYR 29 HD2 TYR 29 -1.187 -3.018 -2.058 179 HD2 TYR 29 HD1 TYR 29 1.247 -2.377 -5.559 180 HE1 TYR 29 HE2 TYR 29 -0.192 -5.261 -1.762 181 HE2 TYR 29 HE1 TYR 29 2.194 -4.635 -5.295 182 HH TYR 29 HH TYR 29 1.261 -6.918 -2.741 183 H MET 30 HN MET 30 -1.139 1.403 -4.915 184 HA MET 30 HA MET 30 0.945 2.264 -6.511 185 1HB MET 30 2HB MET 30 -1.695 3.578 -5.965 186 2HB MET 30 3HB MET 30 -0.476 4.188 -7.091 187 1HG MET 30 2HG MET 30 -0.341 1.977 -8.217 188 2HG MET 30 3HG MET 30 -1.682 1.404 -7.247 189 1HE MET 30 3HE MET 30 -2.561 0.580 -9.555 190 2HE MET 30 1HE MET 30 -2.915 1.638 -10.938 191 3HE MET 30 2HE MET 30 -1.232 1.363 -10.429 192 OH TYR 31 OH TYR 31 5.182 8.406 1.119 193 H TYR 31 HN TYR 31 0.399 3.281 -3.192 194 HA TYR 31 HA TYR 31 2.025 5.685 -3.496 195 1HB TYR 31 2HB TYR 31 0.532 5.462 -1.570 196 2HB TYR 31 3HB TYR 31 1.422 4.050 -1.018 197 HD1 TYR 31 HD2 TYR 31 1.564 7.688 -1.534 198 HD2 TYR 31 HD1 TYR 31 3.661 4.268 0.014 199 HE1 TYR 31 HE2 TYR 31 3.291 9.170 -0.552 200 HE2 TYR 31 HE1 TYR 31 5.302 5.756 1.104 201 HH TYR 31 HH TYR 31 4.721 9.248 1.279 202 H ILE 32 HN ILE 32 2.803 2.510 -1.940 203 HA ILE 32 HA ILE 32 5.583 3.062 -1.824 204 HB ILE 32 HB ILE 32 4.233 0.342 -2.136 205 1HG1 ILE 32 2HG1 ILE 32 4.946 0.462 0.427 206 2HG1 ILE 32 3HG1 ILE 32 4.651 2.191 0.209 207 1HG2 ILE 32 2HG2 ILE 32 6.757 0.341 -2.470 208 2HG2 ILE 32 3HG2 ILE 32 6.885 1.005 -0.817 209 3HG2 ILE 32 1HG2 ILE 32 6.235 -0.589 -1.068 210 1HD1 ILE 32 3HD1 ILE 32 2.607 0.140 -0.609 211 2HD1 ILE 32 1HD1 ILE 32 2.858 0.541 1.093 212 3HD1 ILE 32 2HD1 ILE 32 2.389 1.830 -0.053 213 OH TYR 33 OH TYR 33 4.475 -0.802 -11.671 214 H TYR 33 HN TYR 33 3.597 1.436 -4.186 215 HA TYR 33 HA TYR 33 5.526 0.536 -5.975 216 1HB TYR 33 2HB TYR 33 3.193 -0.205 -5.689 217 2HB TYR 33 3HB TYR 33 2.692 1.366 -6.296 218 HD1 TYR 33 HD2 TYR 33 5.012 -1.424 -7.240 219 HD2 TYR 33 HD1 TYR 33 1.961 1.304 -8.593 220 HE1 TYR 33 HE2 TYR 33 5.533 -1.999 -9.586 221 HE2 TYR 33 HE1 TYR 33 2.389 0.619 -10.930 222 HH TYR 33 HH TYR 33 5.440 -0.894 -11.651 223 H SER 34 HN SER 34 4.269 3.808 -5.521 224 HA SER 34 HA SER 34 5.732 4.698 -7.981 225 1HB SER 34 2HB SER 34 3.573 6.124 -6.383 226 2HB SER 34 3HB SER 34 4.393 6.643 -7.838 227 HG SER 34 HG SER 34 2.510 4.581 -7.455 228 H ASN 35 HN ASN 35 6.146 4.445 -4.732 229 HA ASN 35 HA ASN 35 7.668 7.054 -4.490 230 1HB ASN 35 2HB ASN 35 6.119 5.418 -2.449 231 2HB ASN 35 3HB ASN 35 7.357 6.560 -1.997 232 1HD2 ASN 35 2HD2 ASN 35 3.866 8.138 -3.523 233 2HD2 ASN 35 1HD2 ASN 35 4.307 6.475 -3.939 234 H CYS 36 HN CYS 36 7.774 3.644 -3.607 235 HA CYS 36 HA CYS 36 10.281 3.959 -2.139 236 1HB CYS 36 2HB CYS 36 7.827 2.799 -1.591 237 2HB CYS 36 3HB CYS 36 8.779 1.409 -2.128 238 HA PRO 37 HA PRO 37 12.469 1.348 -5.122 239 1HB PRO 37 2HB PRO 37 14.167 -0.077 -3.527 240 2HB PRO 37 3HB PRO 37 14.405 1.640 -3.948 241 1HG PRO 37 2HG PRO 37 13.093 0.527 -1.446 242 2HG PRO 37 3HG PRO 37 14.375 1.763 -1.538 243 1HD PRO 37 2HD PRO 37 11.837 2.520 -1.280 244 2HD PRO 37 3HD PRO 37 12.865 3.375 -2.456 245 HA PRO 38 HA PRO 38 13.430 -0.400 -6.240 246 1HB PRO 38 2HB PRO 38 12.794 -2.185 -8.130 247 2HB PRO 38 3HB PRO 38 13.541 -2.732 -6.602 248 1HG PRO 38 2HG PRO 38 10.581 -2.689 -7.303 249 2HG PRO 38 3HG PRO 38 11.500 -4.073 -6.679 250 1HD PRO 38 2HD PRO 38 10.084 -2.430 -5.037 251 2HD PRO 38 3HD PRO 38 11.623 -3.142 -4.508 252 OH TYR 39 OH TYR 39 7.301 -4.248 -4.208 253 H TYR 39 HN TYR 39 9.987 -0.188 -6.114 254 HA TYR 39 HA TYR 39 9.386 0.057 -8.836 255 1HB TYR 39 2HB TYR 39 7.654 1.269 -6.713 256 2HB TYR 39 3HB TYR 39 7.221 0.396 -8.188 257 HD1 TYR 39 HD1 TYR 39 7.889 -2.181 -8.221 258 HD2 TYR 39 HD2 TYR 39 7.742 0.227 -4.649 259 HE1 TYR 39 HE1 TYR 39 7.665 -4.230 -6.834 260 HE2 TYR 39 HE2 TYR 39 7.356 -1.807 -3.294 261 HH TYR 39 HH TYR 39 6.360 -4.362 -3.994 262 H VAL 40 HN VAL 40 9.089 2.643 -6.403 263 HA VAL 40 HA VAL 40 9.400 4.851 -6.400 264 HB VAL 40 HB VAL 40 11.546 4.212 -8.365 265 1HG1 VAL 40 3HG1 VAL 40 11.083 6.633 -6.631 266 2HG1 VAL 40 1HG1 VAL 40 12.659 6.270 -7.366 267 3HG1 VAL 40 2HG1 VAL 40 11.263 6.612 -8.393 268 1HG2 VAL 40 1HG2 VAL 40 11.600 4.349 -5.341 269 2HG2 VAL 40 2HG2 VAL 40 11.771 2.904 -6.372 270 3HG2 VAL 40 3HG2 VAL 40 13.018 4.140 -6.397 Start of MODEL 9 Raw file had 270 H/Q atoms Start of MODEL 9 1 1H ASP 1 1HN ASP 1 -6.905 5.245 5.204 2 2H ASP 1 2HN ASP 1 -8.062 6.230 5.805 3 3H ASP 1 3HN ASP 1 -6.519 6.351 6.393 4 HA ASP 1 HA ASP 1 -7.842 5.090 7.962 5 1HB ASP 1 2HB ASP 1 -8.981 3.048 7.278 6 2HB ASP 1 3HB ASP 1 -9.454 4.272 6.106 7 H ALA 2 HN ALA 2 -7.321 2.272 7.964 8 HA ALA 2 HA ALA 2 -4.598 2.105 8.659 9 1HB ALA 2 1HB ALA 2 -6.644 0.590 9.290 10 2HB ALA 2 2HB ALA 2 -6.201 -0.306 7.819 11 3HB ALA 2 3HB ALA 2 -5.019 -0.088 9.132 12 H CYS 3 HN CYS 3 -6.377 1.081 5.705 13 HA CYS 3 HA CYS 3 -4.327 -0.205 4.278 14 1HB CYS 3 2HB CYS 3 -6.668 -0.159 3.597 15 2HB CYS 3 3HB CYS 3 -6.628 1.568 3.333 16 H GLU 4 HN GLU 4 -5.375 3.168 3.951 17 HA GLU 4 HA GLU 4 -3.028 4.050 2.594 18 1HB GLU 4 2HB GLU 4 -5.238 5.370 4.005 19 2HB GLU 4 3HB GLU 4 -3.731 6.278 4.104 20 1HG GLU 4 2HG GLU 4 -5.116 6.888 2.103 21 2HG GLU 4 3HG GLU 4 -3.477 6.364 1.743 22 H GLN 5 HN GLN 5 -3.460 3.879 6.183 23 HA GLN 5 HA GLN 5 -0.975 4.990 6.832 24 1HB GLN 5 2HB GLN 5 -2.529 2.891 8.305 25 2HB GLN 5 3HB GLN 5 -0.967 3.496 8.851 26 1HG GLN 5 2HG GLN 5 -1.827 5.838 8.729 27 2HG GLN 5 3HG GLN 5 -3.450 5.206 8.458 28 1HE2 GLN 5 2HE2 GLN 5 -3.199 3.461 11.831 29 2HE2 GLN 5 1HE2 GLN 5 -3.335 2.923 10.174 30 H ALA 6 HN ALA 6 -1.697 1.653 5.793 31 HA ALA 6 HA ALA 6 0.836 0.463 6.225 32 1HB ALA 6 2HB ALA 6 -1.562 -0.134 4.635 33 2HB ALA 6 3HB ALA 6 -0.100 -0.481 3.710 34 3HB ALA 6 1HB ALA 6 -0.380 -1.226 5.286 35 H ALA 7 HN ALA 7 -0.408 2.311 3.441 36 HA ALA 7 HA ALA 7 2.086 2.200 2.018 37 1HB ALA 7 2HB ALA 7 -0.556 3.538 1.611 38 2HB ALA 7 3HB ALA 7 0.868 4.049 0.655 39 3HB ALA 7 1HB ALA 7 0.351 2.372 0.627 40 H ILE 8 HN ILE 8 0.714 4.528 4.205 41 HA ILE 8 HA ILE 8 2.510 6.623 3.864 42 HB ILE 8 HB ILE 8 0.695 5.670 5.892 43 1HG1 ILE 8 2HG1 ILE 8 0.516 8.120 6.443 44 2HG1 ILE 8 3HG1 ILE 8 1.745 8.401 5.203 45 1HG2 ILE 8 1HG2 ILE 8 3.133 6.968 7.064 46 2HG2 ILE 8 2HG2 ILE 8 1.572 6.693 7.878 47 3HG2 ILE 8 3HG2 ILE 8 2.538 5.308 7.382 48 1HD1 ILE 8 3HD1 ILE 8 0.208 7.211 3.561 49 2HD1 ILE 8 1HD1 ILE 8 -0.967 7.017 4.881 50 3HD1 ILE 8 2HD1 ILE 8 -0.559 8.638 4.296 51 H GLN 9 HN GLN 9 2.962 3.504 5.535 52 HA GLN 9 HA GLN 9 5.580 4.244 6.499 53 1HB GLN 9 2HB GLN 9 3.942 2.659 7.633 54 2HB GLN 9 3HB GLN 9 4.348 1.477 6.431 55 1HG GLN 9 2HG GLN 9 5.544 1.262 8.619 56 2HG GLN 9 3HG GLN 9 6.626 1.347 7.232 57 1HE2 GLN 9 2HE2 GLN 9 8.442 3.910 8.913 58 2HE2 GLN 9 1HE2 GLN 9 8.486 2.477 7.883 59 H CYS 10 HN CYS 10 4.592 3.270 3.378 60 HA CYS 10 HA CYS 10 5.813 2.846 1.539 61 1HB CYS 10 2HB CYS 10 7.348 4.516 2.747 62 2HB CYS 10 3HB CYS 10 8.400 3.146 3.093 63 H VAL 11 HN VAL 11 4.727 0.631 2.647 64 HA VAL 11 HA VAL 11 6.732 -1.453 2.240 65 HB VAL 11 HB VAL 11 4.999 -2.358 4.213 66 1HG1 VAL 11 2HG1 VAL 11 7.328 -3.119 3.723 67 2HG1 VAL 11 3HG1 VAL 11 7.948 -1.592 4.364 68 3HG1 VAL 11 1HG1 VAL 11 7.097 -2.733 5.437 69 1HG2 VAL 11 1HG2 VAL 11 4.650 -0.027 4.825 70 2HG2 VAL 11 2HG2 VAL 11 5.526 -0.952 6.080 71 3HG2 VAL 11 3HG2 VAL 11 6.428 0.157 5.024 72 H GLU 12 HN GLU 12 5.831 -2.553 0.440 73 HA GLU 12 HA GLU 12 3.069 -2.520 -0.342 74 1HB GLU 12 2HB GLU 12 5.432 -4.269 -0.950 75 2HB GLU 12 3HB GLU 12 3.808 -4.841 -1.347 76 1HG GLU 12 2HG GLU 12 3.428 -2.765 -2.726 77 2HG GLU 12 3HG GLU 12 5.155 -2.396 -2.550 78 H SER 13 HN SER 13 4.914 -4.781 1.564 79 HA SER 13 HA SER 13 2.664 -6.538 1.829 80 1HB SER 13 2HB SER 13 4.967 -7.376 2.112 81 2HB SER 13 3HB SER 13 5.131 -6.446 3.612 82 HG SER 13 HG SER 13 3.354 -8.583 3.029 83 H ALA 14 HN ALA 14 3.251 -3.540 3.391 84 HA ALA 14 HA ALA 14 1.613 -4.160 5.714 85 1HB ALA 14 2HB ALA 14 3.155 -2.198 5.636 86 2HB ALA 14 3HB ALA 14 2.060 -1.435 4.461 87 3HB ALA 14 1HB ALA 14 1.506 -1.837 6.104 88 H CYS 15 HN CYS 15 0.991 -2.536 2.452 89 HA CYS 15 HA CYS 15 -1.806 -2.412 2.742 90 1HB CYS 15 2HB CYS 15 -0.273 -3.227 0.158 91 2HB CYS 15 3HB CYS 15 -1.820 -2.409 0.253 92 H GLU 16 HN GLU 16 0.231 -5.036 1.371 93 HA GLU 16 HA GLU 16 -1.826 -6.760 0.518 94 1HB GLU 16 2HB GLU 16 0.902 -6.755 0.473 95 2HB GLU 16 3HB GLU 16 0.691 -7.877 1.824 96 1HG GLU 16 2HG GLU 16 -0.415 -8.190 -1.005 97 2HG GLU 16 3HG GLU 16 1.117 -8.821 -0.472 98 H SER 17 HN SER 17 -0.492 -6.212 3.773 99 HA SER 17 HA SER 17 -2.277 -8.275 4.914 100 1HB SER 17 2HB SER 17 0.306 -8.130 5.306 101 2HB SER 17 3HB SER 17 -0.103 -6.793 6.393 102 HG SER 17 HG SER 17 -0.066 -8.796 7.496 103 H LEU 18 HN LEU 18 -3.123 -5.389 3.983 104 HA LEU 18 HA LEU 18 -4.400 -4.678 6.523 105 1HB LEU 18 2HB LEU 18 -2.070 -3.711 6.578 106 2HB LEU 18 3HB LEU 18 -2.487 -2.731 5.148 107 HG LEU 18 HG LEU 18 -4.026 -1.482 6.302 108 1HD1 LEU 18 2HD1 LEU 18 -3.719 -3.636 8.488 109 2HD1 LEU 18 3HD1 LEU 18 -4.376 -2.072 8.915 110 3HD1 LEU 18 1HD1 LEU 18 -5.234 -3.064 7.751 111 1HD2 LEU 18 2HD2 LEU 18 -1.590 -1.981 8.073 112 2HD2 LEU 18 3HD2 LEU 18 -1.804 -0.722 6.851 113 3HD2 LEU 18 1HD2 LEU 18 -2.711 -0.636 8.346 114 H CYS 19 HN CYS 19 -3.989 -3.805 3.114 115 HA CYS 19 HA CYS 19 -6.705 -2.637 3.051 116 1HB CYS 19 2HB CYS 19 -4.847 -3.352 0.749 117 2HB CYS 19 3HB CYS 19 -6.309 -2.387 0.555 118 H THR 20 HN THR 20 -8.230 -3.874 1.623 119 HA THR 20 HA THR 20 -7.825 -6.838 1.933 120 HB THR 20 HB THR 20 -10.367 -5.328 1.201 121 HG1 THR 20 1HG THR 20 -9.782 -4.812 3.272 122 1HG2 THR 20 3HG2 THR 20 -9.690 -8.206 2.033 123 2HG2 THR 20 1HG2 THR 20 -11.336 -7.558 1.875 124 3HG2 THR 20 2HG2 THR 20 -10.296 -7.706 0.448 125 H GLU 21 HN GLU 21 -9.867 -5.838 -0.723 126 HA GLU 21 HA GLU 21 -7.925 -4.956 -2.561 127 1HB GLU 21 2HB GLU 21 -8.497 -6.855 -4.084 128 2HB GLU 21 3HB GLU 21 -7.431 -7.259 -2.703 129 1HG GLU 21 2HG GLU 21 -9.245 -8.391 -1.557 130 2HG GLU 21 3HG GLU 21 -10.420 -7.862 -2.780 131 H GLY 22 HN GLY 22 -9.108 -4.485 -4.571 132 1HA GLY 22 1HA GLY 22 -11.253 -4.096 -5.720 133 2HA GLY 22 2HA GLY 22 -12.054 -3.962 -4.145 134 H GLU 23 HN GLU 23 -9.197 -2.740 -5.763 135 HA GLU 23 HA GLU 23 -8.144 -0.902 -6.022 136 1HB GLU 23 2HB GLU 23 -9.053 1.225 -6.255 137 2HB GLU 23 3HB GLU 23 -10.060 0.072 -7.119 138 1HG GLU 23 2HG GLU 23 -10.870 0.855 -4.310 139 2HG GLU 23 3HG GLU 23 -10.967 2.089 -5.558 140 H ASP 24 HN ASP 24 -9.571 -1.453 -2.991 141 HA ASP 24 HA ASP 24 -8.476 0.442 -1.316 142 1HB ASP 24 2HB ASP 24 -9.821 -1.756 -0.754 143 2HB ASP 24 3HB ASP 24 -8.336 -2.594 -0.784 144 NH1 ARG 25 NH2 ARG 25 -2.683 -8.474 -1.872 145 NH2 ARG 25 NH1 ARG 25 -3.877 -8.779 0.053 146 H ARG 25 HN ARG 25 -7.018 -2.650 -2.280 147 HA ARG 25 HA ARG 25 -4.462 -2.150 -1.383 148 1HB ARG 25 2HB ARG 25 -5.373 -3.776 -3.835 149 2HB ARG 25 3HB ARG 25 -3.657 -3.605 -3.413 150 1HG ARG 25 2HG ARG 25 -4.246 -4.360 -1.074 151 2HG ARG 25 3HG ARG 25 -5.845 -4.761 -1.721 152 1HD ARG 25 2HD ARG 25 -4.744 -6.392 -3.259 153 2HD ARG 25 3HD ARG 25 -3.148 -5.892 -2.643 154 HE ARG 25 HE ARG 25 -5.032 -6.722 -0.569 155 1HH1 ARG 25 2HH2 ARG 25 -2.521 -8.058 -2.789 156 2HH1 ARG 25 1HH2 ARG 25 -2.123 -9.271 -1.581 157 1HH2 ARG 25 2HH1 ARG 25 -4.768 -8.727 0.544 158 2HH2 ARG 25 1HH1 ARG 25 -3.168 -9.435 0.367 159 H THR 26 HN THR 26 -5.794 -1.504 -4.710 160 HA THR 26 HA THR 26 -3.557 -0.600 -5.953 161 HB THR 26 HB THR 26 -6.365 0.517 -6.252 162 HG1 THR 26 1HG THR 26 -5.302 -1.861 -6.757 163 1HG2 THR 26 2HG2 THR 26 -3.944 0.866 -8.043 164 2HG2 THR 26 3HG2 THR 26 -5.626 1.068 -8.590 165 3HG2 THR 26 1HG2 THR 26 -4.970 2.108 -7.325 166 H GLY 27 HN GLY 27 -5.697 1.644 -4.017 167 1HA GLY 27 1HA GLY 27 -4.105 3.940 -4.579 168 2HA GLY 27 2HA GLY 27 -5.144 3.712 -3.158 169 H CYS 28 HN CYS 28 -3.815 1.477 -2.060 170 HA CYS 28 HA CYS 28 -1.760 2.798 -0.533 171 1HB CYS 28 2HB CYS 28 -3.357 1.177 0.250 172 2HB CYS 28 3HB CYS 28 -2.625 -0.115 -0.682 173 OH TYR 29 OH TYR 29 0.795 -6.702 -4.349 174 H TYR 29 HN TYR 29 -1.809 0.199 -2.931 175 HA TYR 29 HA TYR 29 0.923 -0.527 -2.823 176 1HB TYR 29 2HB TYR 29 -1.438 -1.441 -4.145 177 2HB TYR 29 3HB TYR 29 -0.392 -0.879 -5.442 178 HD1 TYR 29 HD2 TYR 29 0.135 -2.751 -2.229 179 HD2 TYR 29 HD1 TYR 29 0.538 -2.742 -6.520 180 HE1 TYR 29 HE2 TYR 29 0.604 -5.178 -2.188 181 HE2 TYR 29 HE1 TYR 29 0.960 -5.167 -6.473 182 HH TYR 29 HH TYR 29 1.243 -7.068 -3.574 183 H MET 30 HN MET 30 -0.957 1.407 -5.234 184 HA MET 30 HA MET 30 1.047 2.230 -6.914 185 1HB MET 30 2HB MET 30 -1.474 3.595 -6.034 186 2HB MET 30 3HB MET 30 -0.424 4.248 -7.295 187 1HG MET 30 2HG MET 30 -1.666 1.471 -7.364 188 2HG MET 30 3HG MET 30 -2.282 2.887 -8.199 189 1HE MET 30 2HE MET 30 -0.787 4.098 -10.229 190 2HE MET 30 3HE MET 30 0.691 4.106 -9.225 191 3HE MET 30 1HE MET 30 0.721 3.376 -10.832 192 OH TYR 31 OH TYR 31 4.022 9.339 0.917 193 H TYR 31 HN TYR 31 0.252 3.692 -3.715 194 HA TYR 31 HA TYR 31 1.998 5.928 -4.073 195 1HB TYR 31 2HB TYR 31 0.284 5.812 -2.322 196 2HB TYR 31 3HB TYR 31 1.151 4.509 -1.525 197 HD1 TYR 31 HD2 TYR 31 1.361 8.093 -2.540 198 HD2 TYR 31 HD1 TYR 31 3.024 5.003 -0.047 199 HE1 TYR 31 HE2 TYR 31 2.505 9.808 -1.183 200 HE2 TYR 31 HE1 TYR 31 4.195 6.711 1.300 201 HH TYR 31 HH TYR 31 4.337 8.979 1.760 202 H ILE 32 HN ILE 32 2.596 2.944 -2.167 203 HA ILE 32 HA ILE 32 5.376 3.256 -1.712 204 HB ILE 32 HB ILE 32 3.587 0.839 -2.177 205 1HG1 ILE 32 2HG1 ILE 32 4.869 1.424 0.416 206 2HG1 ILE 32 3HG1 ILE 32 3.598 2.572 -0.038 207 1HG2 ILE 32 2HG2 ILE 32 5.899 0.069 -2.640 208 2HG2 ILE 32 3HG2 ILE 32 6.431 0.752 -1.086 209 3HG2 ILE 32 1HG2 ILE 32 5.287 -0.580 -1.121 210 1HD1 ILE 32 3HD1 ILE 32 3.191 -0.409 -0.208 211 2HD1 ILE 32 1HD1 ILE 32 2.966 0.451 1.318 212 3HD1 ILE 32 2HD1 ILE 32 1.992 0.891 -0.115 213 OH TYR 33 OH TYR 33 5.431 -0.414 -11.505 214 H TYR 33 HN TYR 33 3.651 1.745 -4.316 215 HA TYR 33 HA TYR 33 5.716 0.641 -5.831 216 1HB TYR 33 2HB TYR 33 3.350 0.027 -5.822 217 2HB TYR 33 3HB TYR 33 2.953 1.632 -6.452 218 HD1 TYR 33 HD2 TYR 33 4.738 -1.537 -7.229 219 HD2 TYR 33 HD1 TYR 33 2.891 2.055 -8.762 220 HE1 TYR 33 HE2 TYR 33 5.519 -2.093 -9.503 221 HE2 TYR 33 HE1 TYR 33 3.663 1.481 -11.028 222 HH TYR 33 HH TYR 33 5.529 0.457 -11.922 223 H SER 34 HN SER 34 4.527 4.003 -5.690 224 HA SER 34 HA SER 34 6.493 4.683 -7.868 225 1HB SER 34 2HB SER 34 3.768 5.224 -7.715 226 2HB SER 34 3HB SER 34 4.521 6.744 -7.231 227 HG SER 34 HG SER 34 5.804 6.578 -9.171 228 H ASN 35 HN ASN 35 6.483 4.519 -4.620 229 HA ASN 35 HA ASN 35 8.258 6.940 -4.472 230 1HB ASN 35 2HB ASN 35 6.102 5.970 -2.552 231 2HB ASN 35 3HB ASN 35 7.372 7.083 -2.124 232 1HD2 ASN 35 2HD2 ASN 35 4.218 8.454 -4.349 233 2HD2 ASN 35 1HD2 ASN 35 4.356 6.781 -3.813 234 H CYS 36 HN CYS 36 8.058 3.597 -3.845 235 HA CYS 36 HA CYS 36 10.216 3.679 -1.810 236 1HB CYS 36 2HB CYS 36 7.668 2.471 -1.680 237 2HB CYS 36 3HB CYS 36 8.759 1.144 -2.073 238 HA PRO 37 HA PRO 37 12.388 1.310 -4.985 239 1HB PRO 37 2HB PRO 37 14.284 0.007 -3.449 240 2HB PRO 37 3HB PRO 37 14.376 1.716 -3.928 241 1HG PRO 37 2HG PRO 37 13.411 0.577 -1.298 242 2HG PRO 37 3HG PRO 37 14.503 1.970 -1.555 243 1HD PRO 37 2HD PRO 37 11.822 2.219 -1.055 244 2HD PRO 37 3HD PRO 37 12.704 3.394 -2.075 245 HA PRO 38 HA PRO 38 13.448 -0.470 -5.885 246 1HB PRO 38 2HB PRO 38 13.466 -2.775 -7.226 247 2HB PRO 38 3HB PRO 38 14.036 -2.703 -5.542 248 1HG PRO 38 2HG PRO 38 11.279 -3.576 -6.474 249 2HG PRO 38 3HG PRO 38 12.401 -4.453 -5.393 250 1HD PRO 38 2HD PRO 38 10.395 -2.794 -4.460 251 2HD PRO 38 3HD PRO 38 11.919 -3.076 -3.594 252 OH TYR 39 OH TYR 39 7.808 -4.855 -4.626 253 H TYR 39 HN TYR 39 10.567 0.497 -5.904 254 HA TYR 39 HA TYR 39 9.704 -0.213 -8.670 255 1HB TYR 39 2HB TYR 39 8.086 0.989 -6.432 256 2HB TYR 39 3HB TYR 39 7.526 0.249 -7.947 257 HD1 TYR 39 HD1 TYR 39 8.619 -2.280 -8.255 258 HD2 TYR 39 HD2 TYR 39 7.633 -0.314 -4.539 259 HE1 TYR 39 HE1 TYR 39 8.528 -4.470 -7.109 260 HE2 TYR 39 HE2 TYR 39 7.386 -2.522 -3.447 261 HH TYR 39 HH TYR 39 7.018 -4.863 -4.067 262 H VAL 40 HN VAL 40 9.892 2.532 -6.376 263 HA VAL 40 HA VAL 40 9.243 4.599 -8.053 264 HB VAL 40 HB VAL 40 9.477 4.621 -5.666 265 1HG1 VAL 40 2HG1 VAL 40 11.805 3.445 -5.623 266 2HG1 VAL 40 3HG1 VAL 40 12.461 5.061 -5.863 267 3HG1 VAL 40 1HG1 VAL 40 11.488 4.722 -4.435 268 1HG2 VAL 40 1HG2 VAL 40 9.361 6.734 -6.878 269 2HG2 VAL 40 2HG2 VAL 40 10.379 6.910 -5.428 270 3HG2 VAL 40 3HG2 VAL 40 11.113 6.774 -7.029 Start of MODEL 10 Raw file had 270 H/Q atoms Start of MODEL 10 1 1H ASP 1 1HN ASP 1 -9.391 3.651 9.303 2 2H ASP 1 2HN ASP 1 -8.847 4.760 10.373 3 3H ASP 1 3HN ASP 1 -9.552 5.270 8.958 4 HA ASP 1 HA ASP 1 -7.889 4.453 7.622 5 1HB ASP 1 2HB ASP 1 -5.880 5.609 8.256 6 2HB ASP 1 3HB ASP 1 -7.300 6.603 8.425 7 H ALA 2 HN ALA 2 -6.053 3.435 7.287 8 HA ALA 2 HA ALA 2 -4.543 1.665 8.945 9 1HB ALA 2 2HB ALA 2 -7.143 0.605 7.789 10 2HB ALA 2 3HB ALA 2 -5.729 -0.430 7.813 11 3HB ALA 2 1HB ALA 2 -6.359 0.212 9.340 12 H CYS 3 HN CYS 3 -6.332 1.339 5.880 13 HA CYS 3 HA CYS 3 -4.415 0.033 4.419 14 1HB CYS 3 2HB CYS 3 -6.768 0.371 3.805 15 2HB CYS 3 3HB CYS 3 -6.454 2.076 3.493 16 H GLU 4 HN GLU 4 -5.082 3.531 3.979 17 HA GLU 4 HA GLU 4 -2.638 3.901 2.559 18 1HB GLU 4 2HB GLU 4 -4.649 5.400 2.547 19 2HB GLU 4 3HB GLU 4 -4.043 6.138 4.047 20 1HG GLU 4 2HG GLU 4 -2.123 7.021 2.945 21 2HG GLU 4 3HG GLU 4 -2.281 5.912 1.583 22 H GLN 5 HN GLN 5 -3.250 4.041 6.059 23 HA GLN 5 HA GLN 5 -0.701 5.071 6.821 24 1HB GLN 5 2HB GLN 5 -2.684 3.306 8.279 25 2HB GLN 5 3HB GLN 5 -1.110 3.692 8.962 26 1HG GLN 5 2HG GLN 5 -3.120 5.788 8.046 27 2HG GLN 5 3HG GLN 5 -2.936 5.200 9.704 28 1HE2 GLN 5 2HE2 GLN 5 0.212 6.803 10.319 29 2HE2 GLN 5 1HE2 GLN 5 -0.830 5.469 10.787 30 H ALA 6 HN ALA 6 -1.628 1.908 5.596 31 HA ALA 6 HA ALA 6 0.762 0.494 6.232 32 1HB ALA 6 1HB ALA 6 -1.516 -0.243 5.038 33 2HB ALA 6 2HB ALA 6 -0.598 0.141 3.578 34 3HB ALA 6 3HB ALA 6 0.010 -1.041 4.709 35 H ALA 7 HN ALA 7 -0.154 2.477 3.381 36 HA ALA 7 HA ALA 7 2.435 2.167 2.154 37 1HB ALA 7 3HB ALA 7 0.005 3.858 1.491 38 2HB ALA 7 1HB ALA 7 1.491 3.823 0.505 39 3HB ALA 7 2HB ALA 7 0.570 2.352 0.740 40 H ILE 8 HN ILE 8 1.050 4.672 4.108 41 HA ILE 8 HA ILE 8 3.099 6.589 3.986 42 HB ILE 8 HB ILE 8 0.976 5.772 5.776 43 1HG1 ILE 8 2HG1 ILE 8 1.079 8.262 6.420 44 2HG1 ILE 8 3HG1 ILE 8 2.356 8.402 5.193 45 1HG2 ILE 8 3HG2 ILE 8 3.414 6.641 7.287 46 2HG2 ILE 8 1HG2 ILE 8 1.745 6.638 7.904 47 3HG2 ILE 8 2HG2 ILE 8 2.492 5.120 7.404 48 1HD1 ILE 8 2HD1 ILE 8 0.777 7.440 3.515 49 2HD1 ILE 8 3HD1 ILE 8 -0.467 7.333 4.786 50 3HD1 ILE 8 1HD1 ILE 8 0.141 8.921 4.272 51 H GLN 9 HN GLN 9 3.152 3.357 5.449 52 HA GLN 9 HA GLN 9 5.716 3.869 6.754 53 1HB GLN 9 2HB GLN 9 3.893 2.513 7.758 54 2HB GLN 9 3HB GLN 9 4.162 1.288 6.557 55 1HG GLN 9 2HG GLN 9 5.189 0.794 8.718 56 2HG GLN 9 3HG GLN 9 6.374 0.838 7.410 57 1HE2 GLN 9 2HE2 GLN 9 8.232 3.616 8.660 58 2HE2 GLN 9 1HE2 GLN 9 7.723 2.813 7.194 59 H CYS 10 HN CYS 10 4.831 3.037 3.567 60 HA CYS 10 HA CYS 10 6.053 2.460 1.764 61 1HB CYS 10 2HB CYS 10 7.639 4.092 3.098 62 2HB CYS 10 3HB CYS 10 8.640 2.668 3.314 63 H VAL 11 HN VAL 11 4.901 0.351 2.958 64 HA VAL 11 HA VAL 11 6.876 -1.845 2.757 65 HB VAL 11 HB VAL 11 4.799 -2.657 4.465 66 1HG1 VAL 11 2HG1 VAL 11 7.769 -2.314 4.929 67 2HG1 VAL 11 3HG1 VAL 11 6.643 -3.162 6.008 68 3HG1 VAL 11 1HG1 VAL 11 6.906 -3.766 4.368 69 1HG2 VAL 11 3HG2 VAL 11 4.548 -0.317 5.093 70 2HG2 VAL 11 1HG2 VAL 11 5.248 -1.276 6.426 71 3HG2 VAL 11 2HG2 VAL 11 6.309 -0.241 5.440 72 H GLU 12 HN GLU 12 6.220 -2.766 0.862 73 HA GLU 12 HA GLU 12 3.705 -2.477 -0.421 74 1HB GLU 12 2HB GLU 12 6.107 -3.525 -1.153 75 2HB GLU 12 3HB GLU 12 5.198 -5.014 -0.832 76 1HG GLU 12 2HG GLU 12 3.442 -4.072 -2.438 77 2HG GLU 12 3HG GLU 12 4.634 -2.850 -2.906 78 H SER 13 HN SER 13 4.991 -4.982 1.621 79 HA SER 13 HA SER 13 2.664 -6.611 1.622 80 1HB SER 13 2HB SER 13 4.725 -6.482 3.894 81 2HB SER 13 3HB SER 13 3.773 -7.890 3.397 82 HG SER 13 HG SER 13 4.948 -7.997 1.500 83 H ALA 14 HN ALA 14 3.279 -3.682 3.365 84 HA ALA 14 HA ALA 14 1.503 -4.333 5.525 85 1HB ALA 14 1HB ALA 14 3.075 -2.521 5.863 86 2HB ALA 14 2HB ALA 14 2.309 -1.563 4.559 87 3HB ALA 14 3HB ALA 14 1.434 -1.955 6.046 88 H CYS 15 HN CYS 15 1.111 -2.565 2.319 89 HA CYS 15 HA CYS 15 -1.761 -2.097 2.699 90 1HB CYS 15 2HB CYS 15 -0.040 -2.609 0.156 91 2HB CYS 15 3HB CYS 15 -1.698 -2.046 0.160 92 H GLU 16 HN GLU 16 0.234 -4.693 1.117 93 HA GLU 16 HA GLU 16 -1.847 -6.130 0.041 94 1HB GLU 16 2HB GLU 16 0.683 -6.668 -0.102 95 2HB GLU 16 3HB GLU 16 0.461 -7.567 1.411 96 1HG GLU 16 2HG GLU 16 -1.459 -8.795 0.220 97 2HG GLU 16 3HG GLU 16 -0.874 -8.043 -1.280 98 H SER 17 HN SER 17 -0.566 -6.409 3.367 99 HA SER 17 HA SER 17 -2.518 -8.338 4.274 100 1HB SER 17 2HB SER 17 -0.775 -6.434 5.876 101 2HB SER 17 3HB SER 17 -1.540 -7.925 6.440 102 HG SER 17 HG SER 17 0.664 -7.546 4.734 103 H LEU 18 HN LEU 18 -2.305 -4.822 4.433 104 HA LEU 18 HA LEU 18 -4.264 -4.694 6.570 105 1HB LEU 18 2HB LEU 18 -2.119 -3.573 6.558 106 2HB LEU 18 3HB LEU 18 -2.585 -2.586 5.146 107 HG LEU 18 HG LEU 18 -3.937 -1.281 6.315 108 1HD1 LEU 18 2HD1 LEU 18 -3.835 -3.452 8.530 109 2HD1 LEU 18 3HD1 LEU 18 -4.475 -1.854 8.885 110 3HD1 LEU 18 1HD1 LEU 18 -5.294 -2.873 7.698 111 1HD2 LEU 18 2HD2 LEU 18 -1.445 -1.096 6.993 112 2HD2 LEU 18 3HD2 LEU 18 -2.570 -0.407 8.172 113 3HD2 LEU 18 1HD2 LEU 18 -1.852 -1.993 8.456 114 H CYS 19 HN CYS 19 -4.075 -3.694 3.161 115 HA CYS 19 HA CYS 19 -6.852 -2.628 3.222 116 1HB CYS 19 2HB CYS 19 -4.953 -3.101 0.933 117 2HB CYS 19 3HB CYS 19 -6.483 -2.176 0.784 118 H THR 20 HN THR 20 -8.400 -3.869 1.855 119 HA THR 20 HA THR 20 -7.923 -6.790 1.979 120 HB THR 20 HB THR 20 -10.244 -5.084 1.172 121 HG1 THR 20 1HG THR 20 -9.928 -5.777 3.305 122 1HG2 THR 20 2HG2 THR 20 -9.693 -7.873 0.262 123 2HG2 THR 20 3HG2 THR 20 -11.362 -7.425 0.720 124 3HG2 THR 20 1HG2 THR 20 -10.541 -6.578 -0.587 125 H GLU 21 HN GLU 21 -9.071 -5.047 -0.890 126 HA GLU 21 HA GLU 21 -7.026 -5.186 -2.728 127 1HB GLU 21 2HB GLU 21 -6.699 -7.564 -2.375 128 2HB GLU 21 3HB GLU 21 -8.437 -7.851 -2.356 129 1HG GLU 21 2HG GLU 21 -7.358 -8.744 -4.315 130 2HG GLU 21 3HG GLU 21 -8.537 -7.536 -4.767 131 H GLY 22 HN GLY 22 -8.005 -5.113 -4.858 132 1HA GLY 22 1HA GLY 22 -9.640 -4.473 -6.378 133 2HA GLY 22 2HA GLY 22 -10.878 -5.036 -5.226 134 H GLU 23 HN GLU 23 -8.324 -2.616 -5.366 135 HA GLU 23 HA GLU 23 -8.557 -0.435 -5.961 136 1HB GLU 23 2HB GLU 23 -11.023 -0.794 -6.360 137 2HB GLU 23 3HB GLU 23 -11.295 -0.221 -4.705 138 1HG GLU 23 2HG GLU 23 -9.646 1.416 -6.667 139 2HG GLU 23 3HG GLU 23 -11.411 1.399 -6.795 140 H ASP 24 HN ASP 24 -9.729 -1.558 -2.842 141 HA ASP 24 HA ASP 24 -8.808 0.521 -1.151 142 1HB ASP 24 2HB ASP 24 -10.043 -1.711 -0.466 143 2HB ASP 24 3HB ASP 24 -8.544 -2.525 -0.547 144 NH1 ARG 25 NH2 ARG 25 -3.299 -8.282 -2.589 145 NH2 ARG 25 NH1 ARG 25 -4.131 -8.969 -0.529 146 H ARG 25 HN ARG 25 -7.193 -2.515 -2.005 147 HA ARG 25 HA ARG 25 -4.636 -1.751 -1.109 148 1HB ARG 25 2HB ARG 25 -5.499 -3.642 -3.323 149 2HB ARG 25 3HB ARG 25 -3.798 -3.243 -3.051 150 1HG ARG 25 2HG ARG 25 -3.972 -4.026 -0.730 151 2HG ARG 25 3HG ARG 25 -5.663 -4.512 -1.047 152 1HD ARG 25 2HD ARG 25 -4.723 -5.913 -2.967 153 2HD ARG 25 3HD ARG 25 -3.088 -5.484 -2.388 154 HE ARG 25 HE ARG 25 -4.726 -6.554 -0.288 155 1HH1 ARG 25 2HH2 ARG 25 -3.137 -7.528 -3.257 156 2HH1 ARG 25 1HH2 ARG 25 -3.084 -9.232 -2.881 157 1HH2 ARG 25 2HH1 ARG 25 -4.629 -8.744 0.335 158 2HH2 ARG 25 1HH1 ARG 25 -3.734 -9.901 -0.662 159 H THR 26 HN THR 26 -5.976 -1.589 -4.525 160 HA THR 26 HA THR 26 -3.891 -0.533 -5.776 161 HB THR 26 HB THR 26 -6.663 0.639 -6.175 162 HG1 THR 26 1HG THR 26 -6.261 -1.766 -6.371 163 1HG2 THR 26 3HG2 THR 26 -4.170 0.530 -7.902 164 2HG2 THR 26 1HG2 THR 26 -5.768 0.899 -8.552 165 3HG2 THR 26 2HG2 THR 26 -5.040 1.985 -7.368 166 H GLY 27 HN GLY 27 -6.100 1.779 -3.934 167 1HA GLY 27 1HA GLY 27 -4.502 4.007 -4.813 168 2HA GLY 27 2HA GLY 27 -5.607 3.994 -3.420 169 H CYS 28 HN CYS 28 -4.129 1.796 -2.118 170 HA CYS 28 HA CYS 28 -2.083 3.280 -0.636 171 1HB CYS 28 2HB CYS 28 -3.695 1.724 0.310 172 2HB CYS 28 3HB CYS 28 -3.028 0.365 -0.575 173 OH TYR 29 OH TYR 29 1.969 -5.996 -3.605 174 H TYR 29 HN TYR 29 -2.305 0.607 -2.883 175 HA TYR 29 HA TYR 29 0.353 -0.355 -2.594 176 1HB TYR 29 2HB TYR 29 -1.996 -1.377 -3.591 177 2HB TYR 29 3HB TYR 29 -1.182 -0.986 -5.098 178 HD1 TYR 29 HD1 TYR 29 1.405 -1.751 -5.098 179 HD2 TYR 29 HD2 TYR 29 -1.620 -3.434 -2.537 180 HE1 TYR 29 HE1 TYR 29 2.684 -3.823 -4.942 181 HE2 TYR 29 HE2 TYR 29 -0.352 -5.561 -2.434 182 HH TYR 29 HH TYR 29 2.883 -5.841 -3.898 183 H MET 30 HN MET 30 -1.353 1.492 -5.108 184 HA MET 30 HA MET 30 0.632 1.938 -7.003 185 1HB MET 30 2HB MET 30 -1.719 3.601 -6.028 186 2HB MET 30 3HB MET 30 -0.723 4.105 -7.397 187 1HG MET 30 2HG MET 30 -2.055 1.381 -7.229 188 2HG MET 30 3HG MET 30 -2.785 2.787 -8.011 189 1HE MET 30 2HE MET 30 -3.200 0.998 -9.944 190 2HE MET 30 3HE MET 30 -1.898 0.196 -10.846 191 3HE MET 30 1HE MET 30 -2.215 -0.261 -9.160 192 OH TYR 31 OH TYR 31 4.837 8.774 0.293 193 H TYR 31 HN TYR 31 -0.035 3.848 -4.027 194 HA TYR 31 HA TYR 31 1.987 5.735 -4.339 195 1HB TYR 31 2HB TYR 31 0.307 5.792 -2.554 196 2HB TYR 31 3HB TYR 31 1.053 4.423 -1.755 197 HD1 TYR 31 HD1 TYR 31 3.297 4.631 -0.640 198 HD2 TYR 31 HD2 TYR 31 1.246 8.005 -2.381 199 HE1 TYR 31 HE1 TYR 31 4.808 6.161 0.559 200 HE2 TYR 31 HE2 TYR 31 2.729 9.533 -1.151 201 HH TYR 31 HH TYR 31 4.736 9.670 -0.054 202 H ILE 32 HN ILE 32 2.306 2.701 -2.428 203 HA ILE 32 HA ILE 32 5.082 2.982 -1.886 204 HB ILE 32 HB ILE 32 3.501 0.401 -2.279 205 1HG1 ILE 32 2HG1 ILE 32 3.828 2.182 0.174 206 2HG1 ILE 32 3HG1 ILE 32 2.325 1.799 -0.692 207 1HG2 ILE 32 3HG2 ILE 32 6.063 0.195 -2.150 208 2HG2 ILE 32 1HG2 ILE 32 5.922 0.813 -0.488 209 3HG2 ILE 32 2HG2 ILE 32 5.157 -0.709 -0.971 210 1HD1 ILE 32 3HD1 ILE 32 2.699 -0.616 -0.186 211 2HD1 ILE 32 1HD1 ILE 32 4.050 -0.077 0.861 212 3HD1 ILE 32 2HD1 ILE 32 2.395 0.335 1.257 213 OH TYR 33 OH TYR 33 3.203 -1.955 -11.687 214 H TYR 33 HN TYR 33 3.349 1.401 -4.457 215 HA TYR 33 HA TYR 33 5.419 0.141 -5.876 216 1HB TYR 33 2HB TYR 33 3.012 -0.310 -5.924 217 2HB TYR 33 3HB TYR 33 2.723 1.267 -6.656 218 HD1 TYR 33 HD1 TYR 33 3.496 1.676 -9.018 219 HD2 TYR 33 HD2 TYR 33 3.572 -2.226 -7.168 220 HE1 TYR 33 HE1 TYR 33 3.452 0.615 -11.243 221 HE2 TYR 33 HE2 TYR 33 3.368 -3.283 -9.379 222 HH TYR 33 HH TYR 33 3.160 -2.917 -11.621 223 H SER 34 HN SER 34 4.272 3.538 -5.937 224 HA SER 34 HA SER 34 6.297 4.123 -8.058 225 1HB SER 34 2HB SER 34 3.799 5.545 -7.182 226 2HB SER 34 3HB SER 34 4.998 6.212 -8.291 227 HG SER 34 HG SER 34 4.650 4.368 -9.659 228 H ASN 35 HN ASN 35 6.005 4.336 -4.699 229 HA ASN 35 HA ASN 35 7.878 6.694 -4.567 230 1HB ASN 35 2HB ASN 35 5.677 5.757 -2.646 231 2HB ASN 35 3HB ASN 35 6.881 6.953 -2.277 232 1HD2 ASN 35 2HD2 ASN 35 3.930 7.961 -5.015 233 2HD2 ASN 35 1HD2 ASN 35 4.378 6.286 -4.737 234 H CYS 36 HN CYS 36 7.638 3.358 -3.775 235 HA CYS 36 HA CYS 36 9.744 3.650 -1.693 236 1HB CYS 36 2HB CYS 36 7.389 2.214 -1.489 237 2HB CYS 36 3HB CYS 36 8.554 1.003 -2.049 238 HA PRO 37 HA PRO 37 12.289 1.723 -4.812 239 1HB PRO 37 2HB PRO 37 14.542 1.146 -3.345 240 2HB PRO 37 3HB PRO 37 14.099 2.776 -3.928 241 1HG PRO 37 2HG PRO 37 13.747 1.617 -1.188 242 2HG PRO 37 3HG PRO 37 14.177 3.296 -1.644 243 1HD PRO 37 2HD PRO 37 11.614 2.409 -0.921 244 2HD PRO 37 3HD PRO 37 11.950 3.896 -1.864 245 HA PRO 38 HA PRO 38 14.074 -0.022 -5.529 246 1HB PRO 38 2HB PRO 38 13.725 -2.032 -7.315 247 2HB PRO 38 3HB PRO 38 14.519 -2.313 -5.743 248 1HG PRO 38 2HG PRO 38 11.586 -2.771 -6.405 249 2HG PRO 38 3HG PRO 38 12.728 -3.944 -5.696 250 1HD PRO 38 2HD PRO 38 11.112 -2.483 -4.103 251 2HD PRO 38 3HD PRO 38 12.817 -2.754 -3.630 252 OH TYR 39 OH TYR 39 8.355 -4.873 -4.830 253 H TYR 39 HN TYR 39 10.611 -0.158 -5.674 254 HA TYR 39 HA TYR 39 10.290 0.024 -8.463 255 1HB TYR 39 2HB TYR 39 8.281 1.047 -6.446 256 2HB TYR 39 3HB TYR 39 8.039 0.332 -8.052 257 HD1 TYR 39 HD1 TYR 39 8.959 -2.116 -8.356 258 HD2 TYR 39 HD2 TYR 39 7.912 -0.340 -4.565 259 HE1 TYR 39 HE1 TYR 39 8.851 -4.361 -7.322 260 HE2 TYR 39 HE2 TYR 39 7.800 -2.597 -3.543 261 HH TYR 39 HH TYR 39 7.820 -4.898 -4.019 262 H VAL 40 HN VAL 40 9.699 2.595 -6.049 263 HA VAL 40 HA VAL 40 9.197 4.788 -6.453 264 HB VAL 40 HB VAL 40 11.425 6.058 -7.008 265 1HG1 VAL 40 2HG1 VAL 40 10.996 4.452 -4.503 266 2HG1 VAL 40 3HG1 VAL 40 12.147 5.784 -4.685 267 3HG1 VAL 40 1HG1 VAL 40 10.415 6.094 -4.865 268 1HG2 VAL 40 1HG2 VAL 40 12.615 4.072 -7.889 269 2HG2 VAL 40 2HG2 VAL 40 13.413 4.858 -6.502 270 3HG2 VAL 40 3HG2 VAL 40 12.528 3.342 -6.266 Start of MODEL 11 Raw file had 270 H/Q atoms Start of MODEL 11 1 1H ASP 1 2HN ASP 1 -7.695 5.887 9.984 2 2H ASP 1 3HN ASP 1 -6.236 6.475 9.486 3 3H ASP 1 1HN ASP 1 -7.632 7.169 8.920 4 HA ASP 1 HA ASP 1 -8.081 5.118 7.712 5 1HB ASP 1 2HB ASP 1 -6.148 5.155 6.136 6 2HB ASP 1 3HB ASP 1 -6.671 6.777 6.533 7 H ALA 2 HN ALA 2 -6.739 3.213 6.792 8 HA ALA 2 HA ALA 2 -4.873 1.961 8.773 9 1HB ALA 2 1HB ALA 2 -7.195 0.590 7.324 10 2HB ALA 2 2HB ALA 2 -5.838 -0.256 8.048 11 3HB ALA 2 3HB ALA 2 -6.920 0.689 9.078 12 H CYS 3 HN CYS 3 -6.342 1.492 5.607 13 HA CYS 3 HA CYS 3 -4.299 0.148 4.324 14 1HB CYS 3 2HB CYS 3 -6.624 0.341 3.613 15 2HB CYS 3 3HB CYS 3 -6.413 2.046 3.228 16 H GLU 4 HN GLU 4 -5.107 3.579 3.726 17 HA GLU 4 HA GLU 4 -2.754 4.327 2.381 18 1HB GLU 4 2HB GLU 4 -4.659 5.804 4.230 19 2HB GLU 4 3HB GLU 4 -3.285 6.624 3.519 20 1HG GLU 4 2HG GLU 4 -5.318 5.089 1.842 21 2HG GLU 4 3HG GLU 4 -5.475 6.800 2.262 22 H GLN 5 HN GLN 5 -3.285 4.621 5.915 23 HA GLN 5 HA GLN 5 -0.789 5.177 6.783 24 1HB GLN 5 2HB GLN 5 -2.048 5.111 8.584 25 2HB GLN 5 3HB GLN 5 -3.164 3.920 7.931 26 1HG GLN 5 2HG GLN 5 -1.664 2.089 8.604 27 2HG GLN 5 3HG GLN 5 -0.496 3.276 9.223 28 1HE2 GLN 5 2HE2 GLN 5 -2.282 3.934 12.217 29 2HE2 GLN 5 1HE2 GLN 5 -1.149 4.621 11.049 30 H ALA 6 HN ALA 6 -1.756 1.911 5.655 31 HA ALA 6 HA ALA 6 0.682 0.566 6.353 32 1HB ALA 6 2HB ALA 6 -1.602 -0.037 4.589 33 2HB ALA 6 3HB ALA 6 -0.080 -0.422 3.815 34 3HB ALA 6 1HB ALA 6 -0.503 -1.110 5.389 35 H ALA 7 HN ALA 7 -0.285 2.366 3.425 36 HA ALA 7 HA ALA 7 2.221 1.951 2.118 37 1HB ALA 7 2HB ALA 7 -0.210 3.620 1.572 38 2HB ALA 7 3HB ALA 7 1.301 3.938 0.680 39 3HB ALA 7 1HB ALA 7 0.578 2.343 0.615 40 H ILE 8 HN ILE 8 1.124 4.474 4.240 41 HA ILE 8 HA ILE 8 3.266 6.273 4.030 42 HB ILE 8 HB ILE 8 1.237 5.561 5.973 43 1HG1 ILE 8 2HG1 ILE 8 1.559 7.935 6.680 44 2HG1 ILE 8 3HG1 ILE 8 2.903 8.056 5.529 45 1HG2 ILE 8 2HG2 ILE 8 2.967 4.748 7.466 46 2HG2 ILE 8 3HG2 ILE 8 3.847 6.299 7.290 47 3HG2 ILE 8 1HG2 ILE 8 2.240 6.238 8.043 48 1HD1 ILE 8 3HD1 ILE 8 0.025 7.280 4.901 49 2HD1 ILE 8 1HD1 ILE 8 0.752 8.880 4.606 50 3HD1 ILE 8 2HD1 ILE 8 1.321 7.459 3.695 51 H GLN 9 HN GLN 9 3.241 3.021 5.546 52 HA GLN 9 HA GLN 9 5.824 3.529 6.706 53 1HB GLN 9 2HB GLN 9 4.081 1.946 7.632 54 2HB GLN 9 3HB GLN 9 4.437 0.826 6.385 55 1HG GLN 9 2HG GLN 9 5.587 0.351 8.545 56 2HG GLN 9 3HG GLN 9 6.797 0.661 7.304 57 1HE2 GLN 9 2HE2 GLN 9 8.168 3.426 9.025 58 2HE2 GLN 9 1HE2 GLN 9 8.412 2.065 7.925 59 H CYS 10 HN CYS 10 4.919 2.772 3.494 60 HA CYS 10 HA CYS 10 6.132 2.371 1.632 61 1HB CYS 10 2HB CYS 10 7.748 3.938 3.002 62 2HB CYS 10 3HB CYS 10 8.747 2.492 3.134 63 H VAL 11 HN VAL 11 5.027 0.223 2.892 64 HA VAL 11 HA VAL 11 6.941 -2.013 2.432 65 HB VAL 11 HB VAL 11 4.953 -2.364 4.584 66 1HG1 VAL 11 1HG1 VAL 11 6.520 -4.131 3.887 67 2HG1 VAL 11 2HG1 VAL 11 7.875 -3.105 4.426 68 3HG1 VAL 11 3HG1 VAL 11 6.708 -3.712 5.602 69 1HG2 VAL 11 1HG2 VAL 11 5.832 -0.176 5.262 70 2HG2 VAL 11 2HG2 VAL 11 6.361 -1.439 6.380 71 3HG2 VAL 11 3HG2 VAL 11 7.493 -0.778 5.173 72 H GLU 12 HN GLU 12 6.026 -3.246 0.953 73 HA GLU 12 HA GLU 12 3.404 -2.618 -0.087 74 1HB GLU 12 2HB GLU 12 5.580 -3.693 -1.242 75 2HB GLU 12 3HB GLU 12 4.751 -5.196 -0.817 76 1HG GLU 12 2HG GLU 12 2.704 -4.156 -2.025 77 2HG GLU 12 3HG GLU 12 3.797 -2.869 -2.554 78 H SER 13 HN SER 13 4.784 -5.166 1.836 79 HA SER 13 HA SER 13 2.459 -6.670 2.149 80 1HB SER 13 2HB SER 13 4.550 -6.500 4.354 81 2HB SER 13 3HB SER 13 3.702 -7.932 3.744 82 HG SER 13 HG SER 13 4.893 -7.618 1.757 83 H ALA 14 HN ALA 14 3.071 -3.604 3.538 84 HA ALA 14 HA ALA 14 1.355 -3.978 5.860 85 1HB ALA 14 3HB ALA 14 3.008 -2.090 5.602 86 2HB ALA 14 1HB ALA 14 1.892 -1.366 4.441 87 3HB ALA 14 2HB ALA 14 1.400 -1.676 6.134 88 H CYS 15 HN CYS 15 0.926 -2.574 2.509 89 HA CYS 15 HA CYS 15 -1.910 -2.183 2.766 90 1HB CYS 15 2HB CYS 15 -0.260 -2.992 0.243 91 2HB CYS 15 3HB CYS 15 -1.823 -2.194 0.257 92 H GLU 16 HN GLU 16 0.068 -4.842 1.382 93 HA GLU 16 HA GLU 16 -1.806 -6.511 0.346 94 1HB GLU 16 2HB GLU 16 0.712 -6.878 0.551 95 2HB GLU 16 3HB GLU 16 0.417 -7.449 2.203 96 1HG GLU 16 2HG GLU 16 -1.200 -9.160 1.141 97 2HG GLU 16 3HG GLU 16 -0.420 -8.723 -0.392 98 H SER 17 HN SER 17 -0.842 -6.293 3.758 99 HA SER 17 HA SER 17 -2.870 -8.287 4.549 100 1HB SER 17 2HB SER 17 -0.747 -7.112 6.305 101 2HB SER 17 3HB SER 17 -1.507 -8.709 6.390 102 HG SER 17 HG SER 17 0.374 -7.746 4.470 103 H LEU 18 HN LEU 18 -3.262 -5.153 4.056 104 HA LEU 18 HA LEU 18 -4.529 -4.586 6.701 105 1HB LEU 18 2HB LEU 18 -2.283 -3.539 6.538 106 2HB LEU 18 3HB LEU 18 -2.815 -2.645 5.090 107 HG LEU 18 HG LEU 18 -4.282 -1.356 6.253 108 1HD1 LEU 18 3HD1 LEU 18 -3.816 -3.327 8.595 109 2HD1 LEU 18 1HD1 LEU 18 -4.532 -1.750 8.896 110 3HD1 LEU 18 2HD1 LEU 18 -5.381 -2.892 7.865 111 1HD2 LEU 18 2HD2 LEU 18 -1.680 -1.683 7.804 112 2HD2 LEU 18 3HD2 LEU 18 -2.172 -0.442 6.646 113 3HD2 LEU 18 1HD2 LEU 18 -2.862 -0.445 8.247 114 H CYS 19 HN CYS 19 -4.266 -3.720 3.271 115 HA CYS 19 HA CYS 19 -6.963 -2.545 3.248 116 1HB CYS 19 2HB CYS 19 -5.079 -3.163 0.966 117 2HB CYS 19 3HB CYS 19 -6.465 -2.050 0.889 118 H THR 20 HN THR 20 -8.472 -3.598 1.516 119 HA THR 20 HA THR 20 -8.375 -6.488 1.853 120 HB THR 20 HB THR 20 -10.294 -4.984 0.076 121 HG1 THR 20 1HG THR 20 -11.141 -4.290 1.753 122 1HG2 THR 20 1HG2 THR 20 -10.309 -7.703 1.424 123 2HG2 THR 20 2HG2 THR 20 -11.686 -6.960 0.579 124 3HG2 THR 20 3HG2 THR 20 -10.210 -7.379 -0.313 125 H GLU 21 HN GLU 21 -9.052 -5.086 -1.359 126 HA GLU 21 HA GLU 21 -6.903 -5.383 -2.848 127 1HB GLU 21 2HB GLU 21 -6.535 -7.753 -2.229 128 2HB GLU 21 3HB GLU 21 -8.229 -8.114 -2.582 129 1HG GLU 21 2HG GLU 21 -6.650 -8.885 -4.308 130 2HG GLU 21 3HG GLU 21 -7.819 -7.748 -4.982 131 H GLY 22 HN GLY 22 -7.588 -4.552 -4.742 132 1HA GLY 22 1HA GLY 22 -9.056 -4.869 -6.631 133 2HA GLY 22 2HA GLY 22 -10.471 -4.840 -5.576 134 H GLU 23 HN GLU 23 -9.169 -2.686 -3.955 135 HA GLU 23 HA GLU 23 -9.125 -0.305 -5.660 136 1HB GLU 23 2HB GLU 23 -11.665 -1.353 -4.615 137 2HB GLU 23 3HB GLU 23 -11.308 0.208 -3.893 138 1HG GLU 23 2HG GLU 23 -11.343 -0.345 -6.894 139 2HG GLU 23 3HG GLU 23 -12.629 0.421 -5.956 140 H ASP 24 HN ASP 24 -9.739 -1.511 -2.316 141 HA ASP 24 HA ASP 24 -8.668 0.840 -1.080 142 1HB ASP 24 2HB ASP 24 -10.032 -1.154 -0.021 143 2HB ASP 24 3HB ASP 24 -8.525 -1.991 0.098 144 NH1 ARG 25 NH2 ARG 25 -3.386 -8.217 -2.523 145 NH2 ARG 25 NH1 ARG 25 -3.487 -8.775 -0.280 146 H ARG 25 HN ARG 25 -7.256 -2.374 -1.704 147 HA ARG 25 HA ARG 25 -4.607 -1.745 -1.006 148 1HB ARG 25 2HB ARG 25 -5.693 -3.589 -3.174 149 2HB ARG 25 3HB ARG 25 -3.967 -3.274 -3.036 150 1HG ARG 25 2HG ARG 25 -3.960 -3.970 -0.663 151 2HG ARG 25 3HG ARG 25 -5.668 -4.471 -0.850 152 1HD ARG 25 2HD ARG 25 -4.778 -5.844 -2.851 153 2HD ARG 25 3HD ARG 25 -3.161 -5.491 -2.271 154 HE ARG 25 HE ARG 25 -4.955 -6.628 -0.242 155 1HH1 ARG 25 2HH2 ARG 25 -3.799 -7.727 -3.317 156 2HH1 ARG 25 1HH2 ARG 25 -2.618 -8.855 -2.721 157 1HH2 ARG 25 2HH1 ARG 25 -3.635 -8.500 0.690 158 2HH2 ARG 25 1HH1 ARG 25 -2.964 -9.628 -0.484 159 H THR 26 HN THR 26 -6.243 -1.350 -4.240 160 HA THR 26 HA THR 26 -4.177 -0.699 -5.731 161 HB THR 26 HB THR 26 -6.768 0.901 -5.871 162 HG1 THR 26 1HG THR 26 -7.568 -0.873 -6.926 163 1HG2 THR 26 2HG2 THR 26 -4.616 0.051 -7.855 164 2HG2 THR 26 3HG2 THR 26 -6.223 0.595 -8.356 165 3HG2 THR 26 1HG2 THR 26 -5.172 1.678 -7.444 166 H GLY 27 HN GLY 27 -5.867 1.913 -3.819 167 1HA GLY 27 1HA GLY 27 -4.166 4.010 -4.685 168 2HA GLY 27 2HA GLY 27 -5.016 3.955 -3.134 169 H CYS 28 HN CYS 28 -3.879 1.826 -1.895 170 HA CYS 28 HA CYS 28 -1.581 2.994 -0.664 171 1HB CYS 28 2HB CYS 28 -3.296 1.632 0.354 172 2HB CYS 28 3HB CYS 28 -2.792 0.190 -0.519 173 OH TYR 29 OH TYR 29 1.446 -6.676 -3.972 174 H TYR 29 HN TYR 29 -2.019 0.207 -2.766 175 HA TYR 29 HA TYR 29 0.670 -0.730 -2.837 176 1HB TYR 29 2HB TYR 29 -1.860 -1.594 -3.755 177 2HB TYR 29 3HB TYR 29 -1.014 -1.252 -5.241 178 HD1 TYR 29 HD1 TYR 29 1.322 -2.420 -5.571 179 HD2 TYR 29 HD2 TYR 29 -1.531 -3.561 -2.546 180 HE1 TYR 29 HE1 TYR 29 2.293 -4.693 -5.498 181 HE2 TYR 29 HE2 TYR 29 -0.566 -5.844 -2.495 182 HH TYR 29 HH TYR 29 2.412 -6.586 -3.953 183 H MET 30 HN MET 30 -1.272 1.166 -5.217 184 HA MET 30 HA MET 30 0.769 1.822 -7.028 185 1HB MET 30 2HB MET 30 -1.631 3.460 -6.133 186 2HB MET 30 3HB MET 30 -0.524 3.905 -7.441 187 1HG MET 30 2HG MET 30 -1.090 1.890 -8.680 188 2HG MET 30 3HG MET 30 -2.163 1.343 -7.416 189 1HE MET 30 3HE MET 30 -1.474 3.920 -10.241 190 2HE MET 30 1HE MET 30 -2.956 4.904 -10.250 191 3HE MET 30 2HE MET 30 -1.795 5.073 -8.919 192 OH TYR 31 OH TYR 31 3.798 9.000 0.655 193 H TYR 31 HN TYR 31 -0.175 3.504 -3.970 194 HA TYR 31 HA TYR 31 1.598 5.655 -4.255 195 1HB TYR 31 2HB TYR 31 -0.087 5.540 -2.477 196 2HB TYR 31 3HB TYR 31 0.797 4.256 -1.672 197 HD1 TYR 31 HD1 TYR 31 3.038 4.706 -0.579 198 HD2 TYR 31 HD2 TYR 31 0.653 7.820 -2.391 199 HE1 TYR 31 HE1 TYR 31 4.294 6.398 0.685 200 HE2 TYR 31 HE2 TYR 31 1.865 9.494 -1.046 201 HH TYR 31 HH TYR 31 4.748 8.823 0.723 202 H ILE 32 HN ILE 32 2.225 2.646 -2.373 203 HA ILE 32 HA ILE 32 4.938 3.210 -1.731 204 HB ILE 32 HB ILE 32 3.550 0.558 -2.301 205 1HG1 ILE 32 2HG1 ILE 32 4.130 1.994 0.338 206 2HG1 ILE 32 3HG1 ILE 32 2.555 1.911 -0.462 207 1HG2 ILE 32 1HG2 ILE 32 6.114 0.401 -2.399 208 2HG2 ILE 32 2HG2 ILE 32 6.111 0.899 -0.694 209 3HG2 ILE 32 3HG2 ILE 32 5.341 -0.611 -1.218 210 1HD1 ILE 32 3HD1 ILE 32 2.684 -0.576 -0.404 211 2HD1 ILE 32 1HD1 ILE 32 4.172 -0.400 0.564 212 3HD1 ILE 32 2HD1 ILE 32 2.635 0.126 1.222 213 OH TYR 33 OH TYR 33 3.358 -2.490 -11.177 214 H TYR 33 HN TYR 33 3.446 1.597 -4.463 215 HA TYR 33 HA TYR 33 5.795 0.675 -5.726 216 1HB TYR 33 2HB TYR 33 3.497 -0.158 -5.815 217 2HB TYR 33 3HB TYR 33 3.006 1.320 -6.645 218 HD1 TYR 33 HD1 TYR 33 3.984 1.547 -9.156 219 HD2 TYR 33 HD2 TYR 33 4.230 -2.055 -6.785 220 HE1 TYR 33 HE1 TYR 33 3.688 0.163 -11.193 221 HE2 TYR 33 HE2 TYR 33 3.814 -3.410 -8.786 222 HH TYR 33 HH TYR 33 3.256 -1.987 -12.000 223 H SER 34 HN SER 34 4.230 3.807 -5.657 224 HA SER 34 HA SER 34 5.742 4.860 -7.973 225 1HB SER 34 2HB SER 34 3.647 6.120 -6.178 226 2HB SER 34 3HB SER 34 4.408 6.819 -7.601 227 HG SER 34 HG SER 34 2.897 4.396 -7.512 228 H ASN 35 HN ASN 35 6.208 4.458 -4.652 229 HA ASN 35 HA ASN 35 7.985 6.883 -4.461 230 1HB ASN 35 2HB ASN 35 5.860 5.781 -2.543 231 2HB ASN 35 3HB ASN 35 7.122 6.877 -2.033 232 1HD2 ASN 35 2HD2 ASN 35 4.094 8.316 -4.417 233 2HD2 ASN 35 1HD2 ASN 35 4.203 6.618 -3.965 234 H CYS 36 HN CYS 36 7.882 3.495 -3.903 235 HA CYS 36 HA CYS 36 10.038 3.711 -1.852 236 1HB CYS 36 2HB CYS 36 7.615 2.426 -1.623 237 2HB CYS 36 3HB CYS 36 8.647 1.139 -2.287 238 HA PRO 37 HA PRO 37 12.555 2.057 -5.055 239 1HB PRO 37 2HB PRO 37 14.773 1.234 -3.722 240 2HB PRO 37 3HB PRO 37 14.308 2.947 -3.811 241 1HG PRO 37 2HG PRO 37 13.716 0.953 -1.590 242 2HG PRO 37 3HG PRO 37 14.461 2.547 -1.421 243 1HD PRO 37 2HD PRO 37 11.785 2.103 -1.053 244 2HD PRO 37 3HD PRO 37 12.343 3.636 -1.791 245 HA PRO 38 HA PRO 38 13.764 0.745 -6.424 246 1HB PRO 38 2HB PRO 38 13.802 -1.243 -8.269 247 2HB PRO 38 3HB PRO 38 14.737 -1.388 -6.760 248 1HG PRO 38 2HG PRO 38 11.978 -2.515 -7.339 249 2HG PRO 38 3HG PRO 38 13.418 -3.392 -6.742 250 1HD PRO 38 2HD PRO 38 11.479 -2.362 -5.063 251 2HD PRO 38 3HD PRO 38 13.197 -2.476 -4.597 252 OH TYR 39 OH TYR 39 7.574 -4.455 -3.965 253 H TYR 39 HN TYR 39 10.579 0.548 -5.847 254 HA TYR 39 HA TYR 39 9.490 0.123 -8.492 255 1HB TYR 39 2HB TYR 39 8.070 1.149 -6.028 256 2HB TYR 39 3HB TYR 39 7.409 0.399 -7.485 257 HD1 TYR 39 HD2 TYR 39 9.350 -0.330 -4.369 258 HD2 TYR 39 HD1 TYR 39 7.104 -1.909 -7.694 259 HE1 TYR 39 HE2 TYR 39 9.091 -2.465 -3.175 260 HE2 TYR 39 HE1 TYR 39 6.713 -3.980 -6.418 261 HH TYR 39 HH TYR 39 6.615 -4.589 -4.043 262 H VAL 40 HN VAL 40 9.592 2.833 -6.212 263 HA VAL 40 HA VAL 40 8.937 5.064 -6.611 264 HB VAL 40 HB VAL 40 11.212 6.126 -7.430 265 1HG1 VAL 40 3HG1 VAL 40 10.419 6.181 -5.143 266 2HG1 VAL 40 1HG1 VAL 40 11.011 4.525 -4.879 267 3HG1 VAL 40 2HG1 VAL 40 12.150 5.840 -5.221 268 1HG2 VAL 40 1HG2 VAL 40 12.091 4.006 -8.404 269 2HG2 VAL 40 2HG2 VAL 40 13.118 4.684 -7.115 270 3HG2 VAL 40 3HG2 VAL 40 12.076 3.293 -6.776 Start of MODEL 12 Raw file had 270 H/Q atoms Start of MODEL 12 1 1H ASP 1 1HN ASP 1 -9.353 0.956 5.454 2 2H ASP 1 2HN ASP 1 -9.870 0.288 6.873 3 3H ASP 1 3HN ASP 1 -10.731 1.519 6.159 4 HA ASP 1 HA ASP 1 -9.052 3.077 6.666 5 1HB ASP 1 2HB ASP 1 -8.849 2.971 9.096 6 2HB ASP 1 3HB ASP 1 -10.475 2.532 8.608 7 H ALA 2 HN ALA 2 -7.017 3.269 8.060 8 HA ALA 2 HA ALA 2 -4.840 3.012 8.438 9 1HB ALA 2 3HB ALA 2 -5.880 0.281 8.665 10 2HB ALA 2 1HB ALA 2 -4.157 0.367 8.224 11 3HB ALA 2 2HB ALA 2 -4.754 1.178 9.675 12 H CYS 3 HN CYS 3 -5.931 1.484 5.540 13 HA CYS 3 HA CYS 3 -3.895 0.606 4.149 14 1HB CYS 3 2HB CYS 3 -6.184 2.389 3.311 15 2HB CYS 3 3HB CYS 3 -4.983 1.935 2.107 16 H GLU 4 HN GLU 4 -4.647 4.147 3.930 17 HA GLU 4 HA GLU 4 -2.323 4.597 2.365 18 1HB GLU 4 2HB GLU 4 -4.283 6.153 2.440 19 2HB GLU 4 3HB GLU 4 -3.717 6.738 4.022 20 1HG GLU 4 2HG GLU 4 -1.543 7.360 2.970 21 2HG GLU 4 3HG GLU 4 -2.110 6.749 1.418 22 H GLN 5 HN GLN 5 -2.852 4.850 5.903 23 HA GLN 5 HA GLN 5 -0.255 5.860 6.533 24 1HB GLN 5 2HB GLN 5 -2.294 5.731 7.998 25 2HB GLN 5 3HB GLN 5 -1.929 4.031 8.283 26 1HG GLN 5 2HG GLN 5 -0.182 6.459 8.902 27 2HG GLN 5 3HG GLN 5 -1.119 5.529 10.067 28 1HE2 GLN 5 2HE2 GLN 5 1.166 2.610 9.803 29 2HE2 GLN 5 1HE2 GLN 5 -0.516 2.853 9.453 30 H ALA 6 HN ALA 6 -1.446 2.504 5.948 31 HA ALA 6 HA ALA 6 0.986 1.194 6.761 32 1HB ALA 6 1HB ALA 6 -1.383 0.457 5.024 33 2HB ALA 6 2HB ALA 6 0.077 -0.502 4.945 34 3HB ALA 6 3HB ALA 6 -0.767 -0.298 6.497 35 H ALA 7 HN ALA 7 -0.184 2.493 3.612 36 HA ALA 7 HA ALA 7 2.221 1.805 2.292 37 1HB ALA 7 3HB ALA 7 0.019 3.715 1.544 38 2HB ALA 7 1HB ALA 7 1.449 3.414 0.514 39 3HB ALA 7 2HB ALA 7 0.391 2.090 0.932 40 H ILE 8 HN ILE 8 1.406 4.674 4.080 41 HA ILE 8 HA ILE 8 3.694 6.214 3.367 42 HB ILE 8 HB ILE 8 1.557 6.296 5.371 43 1HG1 ILE 8 2HG1 ILE 8 1.984 8.750 5.162 44 2HG1 ILE 8 3HG1 ILE 8 3.402 8.370 4.165 45 1HG2 ILE 8 2HG2 ILE 8 4.260 7.253 6.321 46 2HG2 ILE 8 3HG2 ILE 8 2.678 7.648 7.031 47 3HG2 ILE 8 1HG2 ILE 8 3.244 5.969 7.060 48 1HD1 ILE 8 2HD1 ILE 8 1.870 7.221 2.533 49 2HD1 ILE 8 3HD1 ILE 8 0.519 7.595 3.617 50 3HD1 ILE 8 1HD1 ILE 8 1.400 8.915 2.807 51 H GLN 9 HN GLN 9 3.294 3.574 5.767 52 HA GLN 9 HA GLN 9 5.963 3.946 6.754 53 1HB GLN 9 2HB GLN 9 4.078 2.698 7.914 54 2HB GLN 9 3HB GLN 9 4.409 1.346 6.837 55 1HG GLN 9 2HG GLN 9 6.897 2.363 8.036 56 2HG GLN 9 3HG GLN 9 5.706 2.074 9.276 57 1HE2 GLN 9 2HE2 GLN 9 7.601 -1.048 7.374 58 2HE2 GLN 9 1HE2 GLN 9 7.631 0.581 6.712 59 H CYS 10 HN CYS 10 4.946 2.870 3.669 60 HA CYS 10 HA CYS 10 6.139 2.317 1.914 61 1HB CYS 10 2HB CYS 10 7.791 3.842 2.815 62 2HB CYS 10 3HB CYS 10 8.631 2.507 3.628 63 H VAL 11 HN VAL 11 4.810 0.262 3.082 64 HA VAL 11 HA VAL 11 6.549 -2.086 2.844 65 HB VAL 11 HB VAL 11 4.523 -2.813 4.469 66 1HG1 VAL 11 2HG1 VAL 11 6.835 -3.642 4.573 67 2HG1 VAL 11 3HG1 VAL 11 7.369 -2.057 5.171 68 3HG1 VAL 11 1HG1 VAL 11 6.294 -3.070 6.157 69 1HG2 VAL 11 1HG2 VAL 11 4.003 -0.514 4.873 70 2HG2 VAL 11 2HG2 VAL 11 4.663 -1.321 6.333 71 3HG2 VAL 11 3HG2 VAL 11 5.700 -0.223 5.380 72 H GLU 12 HN GLU 12 5.815 -2.944 0.817 73 HA GLU 12 HA GLU 12 3.109 -2.773 -0.200 74 1HB GLU 12 2HB GLU 12 5.321 -4.832 -0.680 75 2HB GLU 12 3HB GLU 12 3.723 -4.847 -1.418 76 1HG GLU 12 2HG GLU 12 4.163 -2.564 -2.373 77 2HG GLU 12 3HG GLU 12 5.832 -2.701 -1.772 78 H SER 13 HN SER 13 4.842 -5.035 1.794 79 HA SER 13 HA SER 13 2.677 -6.845 1.954 80 1HB SER 13 2HB SER 13 5.174 -7.303 2.470 81 2HB SER 13 3HB SER 13 4.862 -6.555 4.039 82 HG SER 13 HG SER 13 3.159 -8.236 4.236 83 H ALA 14 HN ALA 14 3.047 -3.816 3.598 84 HA ALA 14 HA ALA 14 1.185 -4.606 5.737 85 1HB ALA 14 3HB ALA 14 1.854 -1.820 4.762 86 2HB ALA 14 1HB ALA 14 0.797 -2.280 6.123 87 3HB ALA 14 2HB ALA 14 2.522 -2.641 6.206 88 H CYS 15 HN CYS 15 1.030 -2.813 2.501 89 HA CYS 15 HA CYS 15 -1.735 -2.427 2.548 90 1HB CYS 15 2HB CYS 15 0.031 -3.138 0.153 91 2HB CYS 15 3HB CYS 15 -1.594 -2.455 0.095 92 H GLU 16 HN GLU 16 0.128 -5.224 1.461 93 HA GLU 16 HA GLU 16 -1.779 -6.837 0.317 94 1HB GLU 16 2HB GLU 16 0.616 -7.208 0.356 95 2HB GLU 16 3HB GLU 16 0.570 -7.551 2.086 96 1HG GLU 16 2HG GLU 16 -1.123 -9.274 0.292 97 2HG GLU 16 3HG GLU 16 0.634 -9.458 0.198 98 H SER 17 HN SER 17 -0.894 -6.986 3.851 99 HA SER 17 HA SER 17 -3.239 -8.632 4.423 100 1HB SER 17 2HB SER 17 -2.250 -8.095 6.840 101 2HB SER 17 3HB SER 17 -1.538 -9.281 5.752 102 HG SER 17 HG SER 17 -0.691 -6.583 6.123 103 H LEU 18 HN LEU 18 -2.428 -5.239 4.596 104 HA LEU 18 HA LEU 18 -4.351 -4.476 6.625 105 1HB LEU 18 2HB LEU 18 -2.152 -3.302 5.937 106 2HB LEU 18 3HB LEU 18 -3.071 -2.616 4.596 107 HG LEU 18 HG LEU 18 -3.217 -0.989 6.282 108 1HD1 LEU 18 1HD1 LEU 18 -5.486 -1.663 5.484 109 2HD1 LEU 18 2HD1 LEU 18 -5.659 -2.663 6.965 110 3HD1 LEU 18 3HD1 LEU 18 -5.457 -0.942 7.056 111 1HD2 LEU 18 2HD2 LEU 18 -3.305 -3.324 8.235 112 2HD2 LEU 18 3HD2 LEU 18 -2.037 -2.109 7.985 113 3HD2 LEU 18 1HD2 LEU 18 -3.571 -1.655 8.726 114 H CYS 19 HN CYS 19 -4.135 -3.836 3.057 115 HA CYS 19 HA CYS 19 -6.880 -2.853 3.116 116 1HB CYS 19 2HB CYS 19 -4.970 -3.226 0.842 117 2HB CYS 19 3HB CYS 19 -6.519 -2.378 0.697 118 H THR 20 HN THR 20 -8.418 -3.954 1.492 119 HA THR 20 HA THR 20 -8.073 -6.875 1.454 120 HB THR 20 HB THR 20 -10.316 -5.103 0.510 121 HG1 THR 20 1HG THR 20 -9.931 -6.759 2.786 122 1HG2 THR 20 1HG2 THR 20 -9.947 -8.127 0.619 123 2HG2 THR 20 2HG2 THR 20 -11.559 -7.373 0.680 124 3HG2 THR 20 3HG2 THR 20 -10.519 -7.157 -0.733 125 H GLU 21 HN GLU 21 -9.475 -5.357 -1.427 126 HA GLU 21 HA GLU 21 -7.363 -5.375 -3.213 127 1HB GLU 21 2HB GLU 21 -8.128 -8.139 -2.486 128 2HB GLU 21 3HB GLU 21 -8.455 -7.814 -4.177 129 1HG GLU 21 2HG GLU 21 -6.086 -6.857 -4.379 130 2HG GLU 21 3HG GLU 21 -5.815 -7.530 -2.761 131 H GLY 22 HN GLY 22 -8.404 -3.900 -4.438 132 1HA GLY 22 1HA GLY 22 -10.013 -3.758 -6.364 133 2HA GLY 22 2HA GLY 22 -11.254 -4.408 -5.273 134 H GLU 23 HN GLU 23 -9.034 -1.830 -5.827 135 HA GLU 23 HA GLU 23 -9.198 0.409 -5.694 136 1HB GLU 23 2HB GLU 23 -10.957 1.605 -5.093 137 2HB GLU 23 3HB GLU 23 -11.801 0.081 -5.196 138 1HG GLU 23 2HG GLU 23 -12.601 1.056 -3.249 139 2HG GLU 23 3HG GLU 23 -11.456 -0.110 -2.617 140 H ASP 24 HN ASP 24 -9.736 -1.555 -2.839 141 HA ASP 24 HA ASP 24 -8.700 0.236 -1.098 142 1HB ASP 24 2HB ASP 24 -10.056 -1.892 -0.602 143 2HB ASP 24 3HB ASP 24 -8.596 -2.802 -0.635 144 NH1 ARG 25 NH2 ARG 25 -2.912 -8.423 -2.201 145 NH2 ARG 25 NH1 ARG 25 -4.050 -8.979 -0.235 146 H ARG 25 HN ARG 25 -7.097 -2.769 -2.076 147 HA ARG 25 HA ARG 25 -4.573 -1.908 -1.096 148 1HB ARG 25 2HB ARG 25 -5.319 -3.847 -3.373 149 2HB ARG 25 3HB ARG 25 -3.631 -3.397 -3.068 150 1HG ARG 25 2HG ARG 25 -3.875 -4.066 -0.693 151 2HG ARG 25 3HG ARG 25 -5.509 -4.672 -1.096 152 1HD ARG 25 2HD ARG 25 -4.163 -6.014 -2.940 153 2HD ARG 25 3HD ARG 25 -2.735 -5.569 -1.947 154 HE ARG 25 HE ARG 25 -4.884 -6.673 -0.390 155 1HH1 ARG 25 2HH2 ARG 25 -2.608 -7.720 -2.874 156 2HH1 ARG 25 1HH2 ARG 25 -2.787 -9.401 -2.459 157 1HH2 ARG 25 2HH1 ARG 25 -4.416 -8.604 0.634 158 2HH2 ARG 25 1HH1 ARG 25 -3.779 -9.960 -0.204 159 H THR 26 HN THR 26 -6.188 -1.543 -4.308 160 HA THR 26 HA THR 26 -4.067 -0.833 -5.751 161 HB THR 26 HB THR 26 -6.702 0.661 -6.022 162 HG1 THR 26 1HG THR 26 -5.972 -2.049 -6.590 163 1HG2 THR 26 3HG2 THR 26 -4.801 1.266 -7.536 164 2HG2 THR 26 1HG2 THR 26 -4.699 -0.428 -8.048 165 3HG2 THR 26 2HG2 THR 26 -6.142 0.555 -8.416 166 H GLY 27 HN GLY 27 -5.815 1.598 -3.640 167 1HA GLY 27 1HA GLY 27 -4.110 3.728 -4.577 168 2HA GLY 27 2HA GLY 27 -5.030 3.740 -3.065 169 H CYS 28 HN CYS 28 -4.013 1.800 -1.557 170 HA CYS 28 HA CYS 28 -1.721 2.785 -0.359 171 1HB CYS 28 2HB CYS 28 -3.426 1.309 0.589 172 2HB CYS 28 3HB CYS 28 -2.882 -0.046 -0.391 173 OH TYR 29 OH TYR 29 2.342 -6.234 -2.944 174 H TYR 29 HN TYR 29 -2.027 0.039 -2.504 175 HA TYR 29 HA TYR 29 0.668 -0.830 -2.535 176 1HB TYR 29 2HB TYR 29 -1.817 -1.803 -3.454 177 2HB TYR 29 3HB TYR 29 -0.973 -1.458 -4.944 178 HD1 TYR 29 HD1 TYR 29 1.177 -2.658 -5.450 179 HD2 TYR 29 HD2 TYR 29 -1.175 -3.540 -1.951 180 HE1 TYR 29 HE1 TYR 29 2.495 -4.706 -5.070 181 HE2 TYR 29 HE2 TYR 29 0.229 -5.540 -1.507 182 HH TYR 29 HH TYR 29 3.197 -5.974 -3.335 183 H MET 30 HN MET 30 -1.309 0.966 -4.999 184 HA MET 30 HA MET 30 0.764 1.404 -6.834 185 1HB MET 30 2HB MET 30 -1.733 3.033 -6.274 186 2HB MET 30 3HB MET 30 -0.566 3.426 -7.519 187 1HG MET 30 2HG MET 30 -0.815 1.124 -8.498 188 2HG MET 30 3HG MET 30 -2.168 0.850 -7.424 189 1HE MET 30 3HE MET 30 -3.379 0.202 -9.722 190 2HE MET 30 1HE MET 30 -3.626 1.339 -11.068 191 3HE MET 30 2HE MET 30 -2.003 0.692 -10.717 192 OH TYR 31 OH TYR 31 3.389 9.375 0.312 193 H TYR 31 HN TYR 31 -0.118 3.245 -3.882 194 HA TYR 31 HA TYR 31 1.641 5.413 -4.361 195 1HB TYR 31 2HB TYR 31 -0.093 5.323 -2.543 196 2HB TYR 31 3HB TYR 31 0.901 4.184 -1.667 197 HD1 TYR 31 HD2 TYR 31 0.518 7.671 -2.744 198 HD2 TYR 31 HD1 TYR 31 2.977 4.911 -0.512 199 HE1 TYR 31 HE2 TYR 31 1.531 9.559 -1.500 200 HE2 TYR 31 HE1 TYR 31 3.991 6.806 0.709 201 HH TYR 31 HH TYR 31 3.780 9.189 1.178 202 H ILE 32 HN ILE 32 2.356 2.617 -2.174 203 HA ILE 32 HA ILE 32 5.107 3.132 -1.821 204 HB ILE 32 HB ILE 32 3.522 0.552 -2.052 205 1HG1 ILE 32 2HG1 ILE 32 4.944 1.523 0.400 206 2HG1 ILE 32 3HG1 ILE 32 3.464 2.378 -0.053 207 1HG2 ILE 32 1HG2 ILE 32 6.463 0.848 -1.305 208 2HG2 ILE 32 2HG2 ILE 32 5.501 -0.568 -0.919 209 3HG2 ILE 32 3HG2 ILE 32 5.791 -0.153 -2.610 210 1HD1 ILE 32 3HD1 ILE 32 3.462 -0.637 -0.028 211 2HD1 ILE 32 1HD1 ILE 32 3.307 0.246 1.490 212 3HD1 ILE 32 2HD1 ILE 32 2.151 0.531 0.158 213 OH TYR 33 OH TYR 33 3.766 -3.002 -11.014 214 H TYR 33 HN TYR 33 3.455 1.321 -4.319 215 HA TYR 33 HA TYR 33 5.580 0.259 -5.721 216 1HB TYR 33 2HB TYR 33 3.209 -0.373 -5.837 217 2HB TYR 33 3HB TYR 33 2.874 1.176 -6.634 218 HD1 TYR 33 HD2 TYR 33 5.026 -1.888 -6.833 219 HD2 TYR 33 HD1 TYR 33 2.729 0.996 -9.081 220 HE1 TYR 33 HE2 TYR 33 5.109 -3.361 -8.797 221 HE2 TYR 33 HE1 TYR 33 2.755 -0.529 -11.037 222 HH TYR 33 HH TYR 33 3.621 -2.605 -11.887 223 H SER 34 HN SER 34 4.344 3.608 -5.851 224 HA SER 34 HA SER 34 6.364 4.194 -7.997 225 1HB SER 34 2HB SER 34 3.977 5.792 -7.040 226 2HB SER 34 3HB SER 34 5.056 6.181 -8.370 227 HG SER 34 HG SER 34 3.396 5.154 -9.354 228 H ASN 35 HN ASN 35 5.737 4.555 -4.603 229 HA ASN 35 HA ASN 35 7.150 7.181 -4.442 230 1HB ASN 35 2HB ASN 35 5.541 5.558 -2.448 231 2HB ASN 35 3HB ASN 35 6.603 6.870 -1.946 232 1HD2 ASN 35 2HD2 ASN 35 3.357 7.889 -4.281 233 2HD2 ASN 35 1HD2 ASN 35 4.077 6.289 -4.433 234 H CYS 36 HN CYS 36 7.680 3.779 -3.689 235 HA CYS 36 HA CYS 36 9.915 4.422 -1.853 236 1HB CYS 36 2HB CYS 36 8.146 1.997 -2.340 237 2HB CYS 36 3HB CYS 36 9.561 1.925 -1.319 238 HA PRO 37 HA PRO 37 12.790 2.403 -4.702 239 1HB PRO 37 2HB PRO 37 14.392 1.011 -2.948 240 2HB PRO 37 3HB PRO 37 14.534 2.765 -3.261 241 1HG PRO 37 2HG PRO 37 13.076 1.396 -0.992 242 2HG PRO 37 3HG PRO 37 14.199 2.784 -0.889 243 1HD PRO 37 2HD PRO 37 11.508 3.111 -0.889 244 2HD PRO 37 3HD PRO 37 12.545 4.265 -1.774 245 HA PRO 38 HA PRO 38 14.042 0.739 -5.646 246 1HB PRO 38 2HB PRO 38 14.107 -1.247 -7.458 247 2HB PRO 38 3HB PRO 38 14.533 -1.555 -5.758 248 1HG PRO 38 2HG PRO 38 11.833 -2.031 -7.070 249 2HG PRO 38 3HG PRO 38 12.824 -3.198 -6.145 250 1HD PRO 38 2HD PRO 38 10.808 -1.704 -5.000 251 2HD PRO 38 3HD PRO 38 12.283 -2.153 -4.098 252 OH TYR 39 OH TYR 39 7.672 -3.346 -6.263 253 H TYR 39 HN TYR 39 11.084 1.757 -5.855 254 HA TYR 39 HA TYR 39 10.728 1.828 -8.789 255 1HB TYR 39 2HB TYR 39 8.758 2.644 -6.615 256 2HB TYR 39 3HB TYR 39 8.501 2.300 -8.313 257 HD1 TYR 39 HD1 TYR 39 9.350 -0.154 -8.998 258 HD2 TYR 39 HD2 TYR 39 8.179 1.014 -5.034 259 HE1 TYR 39 HE1 TYR 39 8.727 -2.512 -8.481 260 HE2 TYR 39 HE2 TYR 39 7.514 -1.320 -4.536 261 HH TYR 39 HH TYR 39 7.068 -3.420 -5.507 262 H VAL 40 HN VAL 40 9.459 4.310 -6.805 263 HA VAL 40 HA VAL 40 9.774 6.477 -6.575 264 HB VAL 40 HB VAL 40 12.693 6.182 -7.084 265 1HG1 VAL 40 2HG1 VAL 40 11.709 8.456 -6.927 266 2HG1 VAL 40 3HG1 VAL 40 11.045 8.045 -5.332 267 3HG1 VAL 40 1HG1 VAL 40 12.802 8.099 -5.575 268 1HG2 VAL 40 2HG2 VAL 40 11.153 5.627 -4.526 269 2HG2 VAL 40 3HG2 VAL 40 12.195 4.491 -5.420 270 3HG2 VAL 40 1HG2 VAL 40 12.907 5.882 -4.602 Start of MODEL 13 Raw file had 270 H/Q atoms Start of MODEL 13 1 1H ASP 1 3HN ASP 1 -7.205 4.045 11.417 2 2H ASP 1 1HN ASP 1 -5.841 4.934 11.396 3 3H ASP 1 2HN ASP 1 -7.364 5.649 11.369 4 HA ASP 1 HA ASP 1 -7.828 4.571 9.221 5 1HB ASP 1 2HB ASP 1 -6.598 6.768 9.226 6 2HB ASP 1 3HB ASP 1 -5.213 5.758 8.841 7 H ALA 2 HN ALA 2 -5.668 3.829 7.420 8 HA ALA 2 HA ALA 2 -4.453 1.452 8.635 9 1HB ALA 2 2HB ALA 2 -7.031 1.247 7.003 10 2HB ALA 2 3HB ALA 2 -5.899 -0.093 7.124 11 3HB ALA 2 1HB ALA 2 -6.675 0.532 8.581 12 H CYS 3 HN CYS 3 -5.852 1.789 5.465 13 HA CYS 3 HA CYS 3 -3.698 0.715 4.111 14 1HB CYS 3 2HB CYS 3 -5.933 2.561 3.309 15 2HB CYS 3 3HB CYS 3 -4.735 2.070 2.130 16 H GLU 4 HN GLU 4 -4.474 4.197 4.398 17 HA GLU 4 HA GLU 4 -2.249 5.186 2.972 18 1HB GLU 4 2HB GLU 4 -4.343 6.345 4.541 19 2HB GLU 4 3HB GLU 4 -2.832 6.925 5.223 20 1HG GLU 4 2HG GLU 4 -3.320 8.557 3.688 21 2HG GLU 4 3HG GLU 4 -2.169 7.563 2.805 22 H GLN 5 HN GLN 5 -2.558 4.303 6.417 23 HA GLN 5 HA GLN 5 -0.003 5.428 7.131 24 1HB GLN 5 2HB GLN 5 -1.629 3.335 8.637 25 2HB GLN 5 3HB GLN 5 -0.321 4.359 9.259 26 1HG GLN 5 2HG GLN 5 -1.684 6.388 8.805 27 2HG GLN 5 3HG GLN 5 -3.008 5.364 8.226 28 1HE2 GLN 5 2HE2 GLN 5 -2.260 5.638 12.267 29 2HE2 GLN 5 1HE2 GLN 5 -1.130 6.306 11.112 30 H ALA 6 HN ALA 6 -1.085 2.208 6.037 31 HA ALA 6 HA ALA 6 1.422 0.819 6.433 32 1HB ALA 6 2HB ALA 6 -0.968 0.512 4.592 33 2HB ALA 6 3HB ALA 6 0.512 -0.352 4.218 34 3HB ALA 6 1HB ALA 6 -0.284 -0.606 5.780 35 H ALA 7 HN ALA 7 0.048 2.669 3.692 36 HA ALA 7 HA ALA 7 2.411 2.300 2.139 37 1HB ALA 7 2HB ALA 7 -0.054 3.991 1.795 38 2HB ALA 7 3HB ALA 7 1.258 3.920 0.582 39 3HB ALA 7 1HB ALA 7 0.381 2.464 1.013 40 H ILE 8 HN ILE 8 1.505 4.875 4.288 41 HA ILE 8 HA ILE 8 3.685 6.626 3.704 42 HB ILE 8 HB ILE 8 1.641 6.238 5.825 43 1HG1 ILE 8 2HG1 ILE 8 1.805 8.763 5.856 44 2HG1 ILE 8 3HG1 ILE 8 3.048 8.647 4.599 45 1HG2 ILE 8 1HG2 ILE 8 4.279 7.426 6.622 46 2HG2 ILE 8 2HG2 ILE 8 2.746 7.554 7.524 47 3HG2 ILE 8 3HG2 ILE 8 3.480 5.967 7.306 48 1HD1 ILE 8 2HD1 ILE 8 1.362 7.460 3.155 49 2HD1 ILE 8 3HD1 ILE 8 0.168 7.662 4.469 50 3HD1 ILE 8 1HD1 ILE 8 0.834 9.089 3.650 51 H GLN 9 HN GLN 9 3.354 3.710 5.848 52 HA GLN 9 HA GLN 9 5.928 4.031 6.952 53 1HB GLN 9 2HB GLN 9 3.993 2.436 7.766 54 2HB GLN 9 3HB GLN 9 4.599 1.350 6.546 55 1HG GLN 9 2HG GLN 9 6.940 2.028 7.770 56 2HG GLN 9 3HG GLN 9 5.852 2.255 9.112 57 1HE2 GLN 9 2HE2 GLN 9 7.287 -1.357 8.582 58 2HE2 GLN 9 1HE2 GLN 9 8.036 0.219 8.382 59 H CYS 10 HN CYS 10 4.836 2.572 3.923 60 HA CYS 10 HA CYS 10 6.062 2.348 1.939 61 1HB CYS 10 2HB CYS 10 7.877 3.796 3.200 62 2HB CYS 10 3HB CYS 10 8.740 2.268 3.319 63 H VAL 11 HN VAL 11 4.771 0.252 3.086 64 HA VAL 11 HA VAL 11 6.641 -2.013 2.738 65 HB VAL 11 HB VAL 11 4.599 -2.844 4.415 66 1HG1 VAL 11 2HG1 VAL 11 6.825 -3.855 4.216 67 2HG1 VAL 11 3HG1 VAL 11 7.541 -2.421 4.999 68 3HG1 VAL 11 1HG1 VAL 11 6.412 -3.459 5.893 69 1HG2 VAL 11 1HG2 VAL 11 4.342 -0.515 5.127 70 2HG2 VAL 11 2HG2 VAL 11 5.017 -1.563 6.400 71 3HG2 VAL 11 3HG2 VAL 11 6.099 -0.458 5.510 72 H GLU 12 HN GLU 12 5.964 -2.829 0.788 73 HA GLU 12 HA GLU 12 3.419 -2.498 -0.414 74 1HB GLU 12 2HB GLU 12 5.588 -3.200 -1.529 75 2HB GLU 12 3HB GLU 12 5.298 -4.828 -0.898 76 1HG GLU 12 2HG GLU 12 3.076 -4.772 -2.096 77 2HG GLU 12 3HG GLU 12 3.585 -3.251 -2.864 78 H SER 13 HN SER 13 4.748 -5.070 1.523 79 HA SER 13 HA SER 13 2.259 -6.557 1.452 80 1HB SER 13 2HB SER 13 3.479 -8.141 2.997 81 2HB SER 13 3HB SER 13 4.303 -7.784 1.470 82 HG SER 13 HG SER 13 5.727 -6.492 2.462 83 H ALA 14 HN ALA 14 2.843 -3.810 3.127 84 HA ALA 14 HA ALA 14 1.162 -4.609 5.427 85 1HB ALA 14 1HB ALA 14 2.151 -1.858 4.639 86 2HB ALA 14 2HB ALA 14 1.157 -2.292 6.049 87 3HB ALA 14 3HB ALA 14 2.797 -2.914 5.921 88 H CYS 15 HN CYS 15 0.939 -2.489 2.387 89 HA CYS 15 HA CYS 15 -1.869 -2.047 2.529 90 1HB CYS 15 2HB CYS 15 -0.044 -2.630 0.103 91 2HB CYS 15 3HB CYS 15 -1.687 -2.007 0.018 92 H GLU 16 HN GLU 16 -0.034 -4.798 1.075 93 HA GLU 16 HA GLU 16 -2.199 -5.961 -0.149 94 1HB GLU 16 2HB GLU 16 -0.922 -7.793 -0.518 95 2HB GLU 16 3HB GLU 16 0.349 -6.649 -0.076 96 1HG GLU 16 2HG GLU 16 0.390 -7.639 2.216 97 2HG GLU 16 3HG GLU 16 -0.923 -8.730 1.780 98 H SER 17 HN SER 17 -1.343 -6.202 3.270 99 HA SER 17 HA SER 17 -3.401 -8.247 3.789 100 1HB SER 17 2HB SER 17 -2.216 -8.187 6.048 101 2HB SER 17 3HB SER 17 -1.294 -8.740 4.635 102 HG SER 17 HG SER 17 -0.123 -6.911 4.609 103 H LEU 18 HN LEU 18 -2.560 -4.937 4.550 104 HA LEU 18 HA LEU 18 -4.512 -4.526 6.609 105 1HB LEU 18 2HB LEU 18 -2.345 -3.363 6.418 106 2HB LEU 18 3HB LEU 18 -2.850 -2.610 4.905 107 HG LEU 18 HG LEU 18 -4.382 -1.247 5.907 108 1HD1 LEU 18 2HD1 LEU 18 -4.089 -3.061 8.366 109 2HD1 LEU 18 3HD1 LEU 18 -4.758 -1.449 8.559 110 3HD1 LEU 18 1HD1 LEU 18 -5.585 -2.622 7.544 111 1HD2 LEU 18 1HD2 LEU 18 -1.822 -1.490 7.526 112 2HD2 LEU 18 2HD2 LEU 18 -2.323 -0.307 6.274 113 3HD2 LEU 18 3HD2 LEU 18 -2.999 -0.223 7.904 114 H CYS 19 HN CYS 19 -4.310 -3.816 3.113 115 HA CYS 19 HA CYS 19 -6.934 -2.520 3.148 116 1HB CYS 19 2HB CYS 19 -5.057 -3.209 0.864 117 2HB CYS 19 3HB CYS 19 -6.564 -2.295 0.669 118 H THR 20 HN THR 20 -8.550 -3.599 1.470 119 HA THR 20 HA THR 20 -8.838 -6.439 2.032 120 HB THR 20 HB THR 20 -10.790 -5.477 2.117 121 HG1 THR 20 1HG THR 20 -11.986 -6.565 0.675 122 1HG2 THR 20 1HG2 THR 20 -9.942 -4.319 -0.498 123 2HG2 THR 20 2HG2 THR 20 -11.652 -4.348 0.057 124 3HG2 THR 20 3HG2 THR 20 -10.401 -3.541 1.044 125 H GLU 21 HN GLU 21 -9.856 -6.282 -1.030 126 HA GLU 21 HA GLU 21 -7.442 -6.112 -2.566 127 1HB GLU 21 2HB GLU 21 -7.338 -8.434 -1.659 128 2HB GLU 21 3HB GLU 21 -8.819 -8.839 -2.527 129 1HG GLU 21 2HG GLU 21 -7.705 -8.557 -4.645 130 2HG GLU 21 3HG GLU 21 -6.294 -7.796 -3.885 131 H GLY 22 HN GLY 22 -8.038 -5.222 -4.511 132 1HA GLY 22 1HA GLY 22 -9.770 -5.820 -6.400 133 2HA GLY 22 2HA GLY 22 -10.884 -5.042 -5.257 134 H GLU 23 HN GLU 23 -9.530 -3.156 -4.131 135 HA GLU 23 HA GLU 23 -8.251 -1.290 -5.982 136 1HB GLU 23 2HB GLU 23 -11.201 -1.082 -5.311 137 2HB GLU 23 3HB GLU 23 -10.204 0.354 -5.430 138 1HG GLU 23 2HG GLU 23 -9.384 -0.675 -7.735 139 2HG GLU 23 3HG GLU 23 -10.909 -1.569 -7.630 140 H ASP 24 HN ASP 24 -9.803 -1.897 -2.834 141 HA ASP 24 HA ASP 24 -8.879 0.324 -1.429 142 1HB ASP 24 2HB ASP 24 -10.128 -1.809 -0.541 143 2HB ASP 24 3HB ASP 24 -8.568 -2.583 -0.472 144 NH1 ARG 25 NH2 ARG 25 -3.448 -8.647 -2.122 145 NH2 ARG 25 NH1 ARG 25 -5.029 -9.080 -0.501 146 H ARG 25 HN ARG 25 -7.183 -2.659 -2.195 147 HA ARG 25 HA ARG 25 -4.657 -1.894 -1.177 148 1HB ARG 25 2HB ARG 25 -5.466 -3.699 -3.542 149 2HB ARG 25 3HB ARG 25 -3.775 -3.389 -3.156 150 1HG ARG 25 2HG ARG 25 -4.133 -4.230 -0.847 151 2HG ARG 25 3HG ARG 25 -5.817 -4.594 -1.279 152 1HD ARG 25 2HD ARG 25 -4.777 -6.060 -3.178 153 2HD ARG 25 3HD ARG 25 -3.235 -5.832 -2.330 154 HE ARG 25 HE ARG 25 -5.390 -6.578 -0.569 155 1HH1 ARG 25 2HH2 ARG 25 -2.917 -8.022 -2.723 156 2HH1 ARG 25 1HH2 ARG 25 -3.250 -9.647 -2.185 157 1HH2 ARG 25 2HH1 ARG 25 -5.819 -8.778 0.055 158 2HH2 ARG 25 1HH1 ARG 25 -4.810 -10.071 -0.507 159 H THR 26 HN THR 26 -5.888 -1.710 -4.607 160 HA THR 26 HA THR 26 -3.810 -0.683 -5.808 161 HB THR 26 HB THR 26 -6.636 0.280 -6.339 162 HG1 THR 26 1HG THR 26 -6.587 -1.748 -7.569 163 1HG2 THR 26 3HG2 THR 26 -4.193 -0.103 -8.122 164 2HG2 THR 26 1HG2 THR 26 -5.850 0.119 -8.721 165 3HG2 THR 26 2HG2 THR 26 -5.067 1.404 -7.787 166 H GLY 27 HN GLY 27 -5.980 1.675 -3.959 167 1HA GLY 27 1HA GLY 27 -4.350 3.894 -4.789 168 2HA GLY 27 2HA GLY 27 -5.343 3.834 -3.334 169 H CYS 28 HN CYS 28 -4.192 1.779 -1.925 170 HA CYS 28 HA CYS 28 -2.058 3.104 -0.524 171 1HB CYS 28 2HB CYS 28 -3.741 1.512 0.374 172 2HB CYS 28 3HB CYS 28 -3.004 0.191 -0.505 173 OH TYR 29 OH TYR 29 1.469 -6.229 -3.362 174 H TYR 29 HN TYR 29 -2.316 0.451 -2.761 175 HA TYR 29 HA TYR 29 0.340 -0.518 -2.614 176 1HB TYR 29 2HB TYR 29 -2.123 -1.347 -3.744 177 2HB TYR 29 3HB TYR 29 -1.135 -1.016 -5.154 178 HD1 TYR 29 HD1 TYR 29 1.092 -2.174 -5.389 179 HD2 TYR 29 HD2 TYR 29 -1.694 -3.172 -2.257 180 HE1 TYR 29 HE1 TYR 29 2.246 -4.290 -5.030 181 HE2 TYR 29 HE2 TYR 29 -0.606 -5.378 -1.982 182 HH TYR 29 HH TYR 29 2.365 -6.175 -3.741 183 H MET 30 HN MET 30 -1.436 1.380 -5.088 184 HA MET 30 HA MET 30 0.679 1.833 -6.825 185 1HB MET 30 2HB MET 30 -1.787 3.466 -6.262 186 2HB MET 30 3HB MET 30 -0.679 3.847 -7.566 187 1HG MET 30 2HG MET 30 -1.775 1.051 -7.492 188 2HG MET 30 3HG MET 30 -2.792 2.395 -8.006 189 1HE MET 30 2HE MET 30 0.335 0.227 -8.872 190 2HE MET 30 3HE MET 30 0.843 0.931 -10.423 191 3HE MET 30 1HE MET 30 1.151 1.818 -8.923 192 OH TYR 31 OH TYR 31 4.228 9.065 0.410 193 H TYR 31 HN TYR 31 -0.257 3.678 -3.879 194 HA TYR 31 HA TYR 31 1.648 5.753 -4.199 195 1HB TYR 31 2HB TYR 31 -0.098 5.733 -2.421 196 2HB TYR 31 3HB TYR 31 0.742 4.434 -1.610 197 HD1 TYR 31 HD1 TYR 31 3.049 4.805 -0.603 198 HD2 TYR 31 HD2 TYR 31 0.599 8.018 -2.119 199 HE1 TYR 31 HE1 TYR 31 4.501 6.439 0.501 200 HE2 TYR 31 HE2 TYR 31 1.990 9.638 -0.867 201 HH TYR 31 HH TYR 31 5.042 8.661 0.742 202 H ILE 32 HN ILE 32 2.071 2.724 -2.276 203 HA ILE 32 HA ILE 32 4.838 3.112 -1.688 204 HB ILE 32 HB ILE 32 3.302 0.514 -2.147 205 1HG1 ILE 32 2HG1 ILE 32 3.785 2.219 0.333 206 2HG1 ILE 32 3HG1 ILE 32 2.226 1.886 -0.445 207 1HG2 ILE 32 3HG2 ILE 32 5.865 0.283 -2.137 208 2HG2 ILE 32 1HG2 ILE 32 5.808 0.884 -0.465 209 3HG2 ILE 32 2HG2 ILE 32 5.014 -0.632 -0.927 210 1HD1 ILE 32 3HD1 ILE 32 2.618 -0.560 -0.029 211 2HD1 ILE 32 1HD1 ILE 32 4.017 -0.050 0.958 212 3HD1 ILE 32 2HD1 ILE 32 2.387 0.359 1.456 213 OH TYR 33 OH TYR 33 4.072 -2.234 -11.305 214 H TYR 33 HN TYR 33 3.244 1.522 -4.337 215 HA TYR 33 HA TYR 33 5.447 0.436 -5.696 216 1HB TYR 33 2HB TYR 33 3.031 -0.133 -5.755 217 2HB TYR 33 3HB TYR 33 2.740 1.416 -6.553 218 HD1 TYR 33 HD1 TYR 33 3.660 1.649 -8.994 219 HD2 TYR 33 HD2 TYR 33 3.641 -2.077 -6.810 220 HE1 TYR 33 HE1 TYR 33 3.855 0.389 -11.111 221 HE2 TYR 33 HE2 TYR 33 3.808 -3.324 -8.929 222 HH TYR 33 HH TYR 33 4.723 -1.764 -11.843 223 H SER 34 HN SER 34 4.298 3.756 -5.495 224 HA SER 34 HA SER 34 6.121 4.585 -7.698 225 1HB SER 34 2HB SER 34 3.579 5.363 -7.251 226 2HB SER 34 3HB SER 34 4.392 6.552 -6.230 227 HG SER 34 HG SER 34 4.852 5.943 -8.986 228 H ASN 35 HN ASN 35 5.790 4.548 -4.188 229 HA ASN 35 HA ASN 35 7.708 6.816 -3.879 230 1HB ASN 35 2HB ASN 35 5.672 5.504 -2.050 231 2HB ASN 35 3HB ASN 35 6.923 6.577 -1.438 232 1HD2 ASN 35 2HD2 ASN 35 3.908 8.180 -3.772 233 2HD2 ASN 35 1HD2 ASN 35 4.311 6.474 -3.874 234 H CYS 36 HN CYS 36 7.668 3.353 -3.509 235 HA CYS 36 HA CYS 36 9.833 3.428 -1.480 236 1HB CYS 36 2HB CYS 36 7.449 2.105 -1.447 237 2HB CYS 36 3HB CYS 36 8.513 0.863 -2.124 238 HA PRO 37 HA PRO 37 12.506 2.083 -4.758 239 1HB PRO 37 2HB PRO 37 14.594 0.912 -3.424 240 2HB PRO 37 3HB PRO 37 14.287 2.671 -3.427 241 1HG PRO 37 2HG PRO 37 13.541 0.657 -1.305 242 2HG PRO 37 3HG PRO 37 14.293 2.269 -1.110 243 1HD PRO 37 2HD PRO 37 11.585 1.771 -0.816 244 2HD PRO 37 3HD PRO 37 12.202 3.354 -1.380 245 HA PRO 38 HA PRO 38 13.983 0.893 -5.957 246 1HB PRO 38 2HB PRO 38 14.403 -0.800 -7.964 247 2HB PRO 38 3HB PRO 38 14.977 -1.190 -6.326 248 1HG PRO 38 2HG PRO 38 12.380 -2.154 -7.598 249 2HG PRO 38 3HG PRO 38 13.665 -3.145 -6.853 250 1HD PRO 38 2HD PRO 38 11.437 -2.284 -5.465 251 2HD PRO 38 3HD PRO 38 13.024 -2.489 -4.684 252 OH TYR 39 OH TYR 39 7.939 -4.137 -5.124 253 H TYR 39 HN TYR 39 10.853 1.049 -5.907 254 HA TYR 39 HA TYR 39 10.162 1.035 -8.758 255 1HB TYR 39 2HB TYR 39 8.327 1.815 -6.510 256 2HB TYR 39 3HB TYR 39 8.005 1.021 -8.064 257 HD1 TYR 39 HD1 TYR 39 9.633 -1.291 -8.211 258 HD2 TYR 39 HD2 TYR 39 7.723 0.393 -4.730 259 HE1 TYR 39 HE1 TYR 39 9.248 -3.570 -7.316 260 HE2 TYR 39 HE2 TYR 39 7.347 -1.889 -3.840 261 HH TYR 39 HH TYR 39 7.272 -4.123 -4.417 262 H VAL 40 HN VAL 40 10.554 3.281 -6.064 263 HA VAL 40 HA VAL 40 9.777 5.653 -7.543 264 HB VAL 40 HB VAL 40 9.720 5.357 -5.074 265 1HG1 VAL 40 3HG1 VAL 40 11.891 4.210 -4.770 266 2HG1 VAL 40 1HG1 VAL 40 12.738 5.705 -5.161 267 3HG1 VAL 40 2HG1 VAL 40 11.715 5.609 -3.709 268 1HG2 VAL 40 1HG2 VAL 40 9.620 7.609 -6.097 269 2HG2 VAL 40 2HG2 VAL 40 10.362 7.619 -4.491 270 3HG2 VAL 40 3HG2 VAL 40 11.372 7.753 -5.943 Start of MODEL 14 Raw file had 270 H/Q atoms Start of MODEL 14 1 1H ASP 1 1HN ASP 1 -7.401 5.829 6.526 2 2H ASP 1 2HN ASP 1 -8.007 4.802 5.343 3 3H ASP 1 3HN ASP 1 -9.026 5.505 6.446 4 HA ASP 1 HA ASP 1 -8.243 4.287 8.213 5 1HB ASP 1 2HB ASP 1 -9.635 3.125 6.256 6 2HB ASP 1 3HB ASP 1 -8.198 2.126 6.289 7 H ALA 2 HN ALA 2 -6.963 1.976 8.353 8 HA ALA 2 HA ALA 2 -4.251 2.740 8.734 9 1HB ALA 2 1HB ALA 2 -5.350 -0.065 8.459 10 2HB ALA 2 2HB ALA 2 -3.726 0.324 8.996 11 3HB ALA 2 3HB ALA 2 -5.119 0.802 9.989 12 H CYS 3 HN CYS 3 -5.853 1.155 5.945 13 HA CYS 3 HA CYS 3 -3.914 0.496 4.219 14 1HB CYS 3 2HB CYS 3 -6.337 2.265 3.877 15 2HB CYS 3 3HB CYS 3 -5.252 2.011 2.505 16 H GLU 4 HN GLU 4 -4.781 4.001 4.695 17 HA GLU 4 HA GLU 4 -2.633 4.955 3.083 18 1HB GLU 4 2HB GLU 4 -4.561 6.328 3.658 19 2HB GLU 4 3HB GLU 4 -4.150 6.289 5.373 20 1HG GLU 4 2HG GLU 4 -2.798 8.080 5.116 21 2HG GLU 4 3HG GLU 4 -1.826 7.240 3.918 22 H GLN 5 HN GLN 5 -2.810 4.168 6.558 23 HA GLN 5 HA GLN 5 -0.259 5.300 7.202 24 1HB GLN 5 2HB GLN 5 -0.763 4.849 9.301 25 2HB GLN 5 3HB GLN 5 -2.375 4.449 8.696 26 1HG GLN 5 2HG GLN 5 -1.404 1.997 8.568 27 2HG GLN 5 3HG GLN 5 -0.106 2.632 9.580 28 1HE2 GLN 5 2HE2 GLN 5 -2.751 1.080 11.718 29 2HE2 GLN 5 1HE2 GLN 5 -1.685 0.549 10.411 30 H ALA 6 HN ALA 6 -1.301 2.164 5.993 31 HA ALA 6 HA ALA 6 1.152 0.724 6.452 32 1HB ALA 6 3HB ALA 6 -1.268 0.378 4.612 33 2HB ALA 6 1HB ALA 6 0.122 -0.660 4.516 34 3HB ALA 6 2HB ALA 6 -0.811 -0.560 6.032 35 H ALA 7 HN ALA 7 -0.284 2.456 3.654 36 HA ALA 7 HA ALA 7 2.053 2.157 2.055 37 1HB ALA 7 3HB ALA 7 -0.426 3.814 1.874 38 2HB ALA 7 1HB ALA 7 0.939 4.034 0.726 39 3HB ALA 7 2HB ALA 7 0.164 2.465 0.886 40 H ILE 8 HN ILE 8 1.174 4.632 4.334 41 HA ILE 8 HA ILE 8 3.288 6.475 3.861 42 HB ILE 8 HB ILE 8 1.336 5.860 5.934 43 1HG1 ILE 8 2HG1 ILE 8 2.716 8.479 6.127 44 2HG1 ILE 8 3HG1 ILE 8 2.053 8.074 4.569 45 1HG2 ILE 8 3HG2 ILE 8 3.170 5.220 7.388 46 2HG2 ILE 8 1HG2 ILE 8 3.982 6.762 7.033 47 3HG2 ILE 8 2HG2 ILE 8 2.430 6.744 7.903 48 1HD1 ILE 8 2HD1 ILE 8 0.473 7.990 7.169 49 2HD1 ILE 8 3HD1 ILE 8 0.420 9.310 5.980 50 3HD1 ILE 8 1HD1 ILE 8 -0.172 7.697 5.543 51 H GLN 9 HN GLN 9 3.244 3.287 5.383 52 HA GLN 9 HA GLN 9 5.885 3.652 6.520 53 1HB GLN 9 2HB GLN 9 3.925 2.272 7.476 54 2HB GLN 9 3HB GLN 9 4.275 1.078 6.285 55 1HG GLN 9 2HG GLN 9 5.242 0.620 8.496 56 2HG GLN 9 3HG GLN 9 6.477 0.648 7.220 57 1HE2 GLN 9 2HE2 GLN 9 6.338 3.978 9.707 58 2HE2 GLN 9 1HE2 GLN 9 4.833 3.295 9.104 59 H CYS 10 HN CYS 10 4.731 2.847 3.359 60 HA CYS 10 HA CYS 10 5.903 2.478 1.485 61 1HB CYS 10 2HB CYS 10 7.524 3.987 2.839 62 2HB CYS 10 3HB CYS 10 8.521 2.542 3.032 63 H VAL 11 HN VAL 11 4.687 0.383 2.480 64 HA VAL 11 HA VAL 11 6.483 -1.900 2.040 65 HB VAL 11 HB VAL 11 4.576 -2.602 4.027 66 1HG1 VAL 11 2HG1 VAL 11 7.594 -2.410 4.040 67 2HG1 VAL 11 3HG1 VAL 11 6.632 -3.261 5.251 68 3HG1 VAL 11 1HG1 VAL 11 6.613 -3.824 3.585 69 1HG2 VAL 11 3HG2 VAL 11 4.626 -0.242 4.642 70 2HG2 VAL 11 1HG2 VAL 11 5.325 -1.290 5.895 71 3HG2 VAL 11 2HG2 VAL 11 6.412 -0.370 4.841 72 H GLU 12 HN GLU 12 5.559 -2.960 0.307 73 HA GLU 12 HA GLU 12 2.732 -2.957 -0.414 74 1HB GLU 12 2HB GLU 12 4.985 -4.951 -0.890 75 2HB GLU 12 3HB GLU 12 3.332 -5.220 -1.396 76 1HG GLU 12 2HG GLU 12 3.407 -3.292 -2.921 77 2HG GLU 12 3HG GLU 12 5.089 -2.974 -2.458 78 H SER 13 HN SER 13 4.933 -4.875 1.485 79 HA SER 13 HA SER 13 2.850 -6.450 2.736 80 1HB SER 13 2HB SER 13 5.807 -6.140 3.385 81 2HB SER 13 3HB SER 13 4.731 -7.284 4.186 82 HG SER 13 HG SER 13 4.322 -8.275 2.188 83 H ALA 14 HN ALA 14 2.281 -3.781 2.965 84 HA ALA 14 HA ALA 14 1.367 -4.102 5.724 85 1HB ALA 14 2HB ALA 14 3.039 -2.287 5.880 86 2HB ALA 14 3HB ALA 14 2.231 -1.406 4.577 87 3HB ALA 14 1HB ALA 14 1.406 -1.700 6.138 88 H CYS 15 HN CYS 15 1.026 -2.474 2.423 89 HA CYS 15 HA CYS 15 -1.798 -1.946 2.800 90 1HB CYS 15 2HB CYS 15 -0.056 -2.535 0.317 91 2HB CYS 15 3HB CYS 15 -1.744 -2.024 0.230 92 H GLU 16 HN GLU 16 0.041 -4.797 1.531 93 HA GLU 16 HA GLU 16 -2.275 -6.055 0.484 94 1HB GLU 16 2HB GLU 16 -0.930 -8.038 0.367 95 2HB GLU 16 3HB GLU 16 -0.015 -6.616 -0.145 96 1HG GLU 16 2HG GLU 16 1.623 -7.410 1.111 97 2HG GLU 16 3HG GLU 16 0.741 -6.740 2.487 98 H SER 17 HN SER 17 -0.726 -6.233 3.688 99 HA SER 17 HA SER 17 -2.403 -8.221 4.771 100 1HB SER 17 2HB SER 17 -1.113 -6.117 6.495 101 2HB SER 17 3HB SER 17 -1.145 -7.888 6.664 102 HG SER 17 HG SER 17 0.215 -7.794 4.640 103 H LEU 18 HN LEU 18 -2.510 -4.660 4.820 104 HA LEU 18 HA LEU 18 -4.858 -4.510 6.542 105 1HB LEU 18 2HB LEU 18 -3.176 -2.569 4.883 106 2HB LEU 18 3HB LEU 18 -4.769 -2.079 5.422 107 HG LEU 18 HG LEU 18 -3.192 -1.193 6.789 108 1HD1 LEU 18 2HD1 LEU 18 -5.438 -2.158 7.753 109 2HD1 LEU 18 3HD1 LEU 18 -4.494 -3.513 8.380 110 3HD1 LEU 18 1HD1 LEU 18 -4.180 -1.914 9.000 111 1HD2 LEU 18 2HD2 LEU 18 -2.239 -3.945 7.611 112 2HD2 LEU 18 3HD2 LEU 18 -1.293 -2.622 6.863 113 3HD2 LEU 18 1HD2 LEU 18 -1.918 -2.450 8.510 114 H CYS 19 HN CYS 19 -4.305 -3.636 3.122 115 HA CYS 19 HA CYS 19 -7.005 -2.800 2.992 116 1HB CYS 19 2HB CYS 19 -4.873 -2.946 0.843 117 2HB CYS 19 3HB CYS 19 -6.480 -2.176 0.645 118 H THR 20 HN THR 20 -8.647 -3.950 1.731 119 HA THR 20 HA THR 20 -8.273 -6.739 1.872 120 HB THR 20 HB THR 20 -10.531 -5.350 0.378 121 HG1 THR 20 1HG THR 20 -10.849 -4.844 2.433 122 1HG2 THR 20 3HG2 THR 20 -10.089 -8.205 1.344 123 2HG2 THR 20 1HG2 THR 20 -11.636 -7.565 0.723 124 3HG2 THR 20 2HG2 THR 20 -10.249 -7.699 -0.341 125 H GLU 21 HN GLU 21 -9.051 -5.127 -1.218 126 HA GLU 21 HA GLU 21 -7.295 -5.723 -3.094 127 1HB GLU 21 2HB GLU 21 -6.939 -7.993 -2.506 128 2HB GLU 21 3HB GLU 21 -8.667 -8.307 -2.299 129 1HG GLU 21 2HG GLU 21 -7.351 -7.633 -4.977 130 2HG GLU 21 3HG GLU 21 -7.531 -9.283 -4.355 131 H GLY 22 HN GLY 22 -8.221 -4.878 -4.861 132 1HA GLY 22 1HA GLY 22 -10.188 -5.392 -6.440 133 2HA GLY 22 2HA GLY 22 -11.160 -4.629 -5.154 134 H GLU 23 HN GLU 23 -9.634 -2.832 -4.162 135 HA GLU 23 HA GLU 23 -8.458 -0.927 -6.045 136 1HB GLU 23 2HB GLU 23 -10.167 0.785 -5.579 137 2HB GLU 23 3HB GLU 23 -10.660 -0.496 -6.700 138 1HG GLU 23 2HG GLU 23 -12.043 -1.569 -5.028 139 2HG GLU 23 3HG GLU 23 -11.407 -0.529 -3.744 140 H ASP 24 HN ASP 24 -9.743 -1.682 -2.832 141 HA ASP 24 HA ASP 24 -8.694 0.375 -1.308 142 1HB ASP 24 2HB ASP 24 -10.045 -1.714 -0.576 143 2HB ASP 24 3HB ASP 24 -8.569 -2.618 -0.550 144 NH1 ARG 25 NH2 ARG 25 -4.432 -9.035 -1.663 145 NH2 ARG 25 NH1 ARG 25 -4.586 -8.899 0.641 146 H ARG 25 HN ARG 25 -7.190 -2.751 -2.099 147 HA ARG 25 HA ARG 25 -4.578 -2.096 -1.233 148 1HB ARG 25 2HB ARG 25 -5.504 -4.026 -3.429 149 2HB ARG 25 3HB ARG 25 -3.794 -3.759 -3.051 150 1HG ARG 25 2HG ARG 25 -4.176 -4.351 -0.694 151 2HG ARG 25 3HG ARG 25 -5.881 -4.682 -1.060 152 1HD ARG 25 2HD ARG 25 -5.126 -6.516 -2.593 153 2HD ARG 25 3HD ARG 25 -3.440 -6.158 -2.167 154 HE ARG 25 HE ARG 25 -4.933 -6.500 0.228 155 1HH1 ARG 25 2HH2 ARG 25 -4.278 -8.596 -2.570 156 2HH1 ARG 25 1HH2 ARG 25 -4.584 -10.047 -1.650 157 1HH2 ARG 25 2HH1 ARG 25 -4.482 -8.351 1.498 158 2HH2 ARG 25 1HH1 ARG 25 -4.751 -9.899 0.742 159 H THR 26 HN THR 26 -5.900 -1.921 -4.628 160 HA THR 26 HA THR 26 -3.776 -0.988 -5.890 161 HB THR 26 HB THR 26 -6.489 0.266 -6.365 162 HG1 THR 26 1HG THR 26 -5.701 -2.359 -7.159 163 1HG2 THR 26 2HG2 THR 26 -4.657 0.935 -7.837 164 2HG2 THR 26 3HG2 THR 26 -4.306 -0.757 -8.232 165 3HG2 THR 26 1HG2 THR 26 -5.841 -0.018 -8.736 166 H GLY 27 HN GLY 27 -6.043 1.341 -4.232 167 1HA GLY 27 1HA GLY 27 -4.599 3.668 -5.000 168 2HA GLY 27 2HA GLY 27 -5.684 3.541 -3.605 169 H CYS 28 HN CYS 28 -4.260 1.529 -2.186 170 HA CYS 28 HA CYS 28 -2.332 3.133 -0.700 171 1HB CYS 28 2HB CYS 28 -3.961 1.437 0.159 172 2HB CYS 28 3HB CYS 28 -3.067 0.151 -0.620 173 OH TYR 29 OH TYR 29 1.596 -6.081 -3.127 174 H TYR 29 HN TYR 29 -2.296 0.523 -2.991 175 HA TYR 29 HA TYR 29 0.451 -0.260 -2.664 176 1HB TYR 29 2HB TYR 29 -1.891 -1.271 -3.959 177 2HB TYR 29 3HB TYR 29 -0.833 -0.875 -5.276 178 HD1 TYR 29 HD2 TYR 29 -1.012 -2.560 -1.994 179 HD2 TYR 29 HD1 TYR 29 0.734 -2.604 -5.926 180 HE1 TYR 29 HE2 TYR 29 -0.007 -4.772 -1.507 181 HE2 TYR 29 HE1 TYR 29 1.725 -4.827 -5.446 182 HH TYR 29 HH TYR 29 2.480 -6.006 -3.527 183 H MET 30 HN MET 30 -1.288 1.589 -5.155 184 HA MET 30 HA MET 30 0.672 2.339 -6.940 185 1HB MET 30 2HB MET 30 -1.596 3.981 -5.767 186 2HB MET 30 3HB MET 30 -0.647 4.446 -7.192 187 1HG MET 30 2HG MET 30 -1.739 1.743 -7.473 188 2HG MET 30 3HG MET 30 -2.991 2.966 -7.188 189 1HE MET 30 1HE MET 30 -2.789 1.098 -9.747 190 2HE MET 30 2HE MET 30 -4.105 2.285 -9.520 191 3HE MET 30 3HE MET 30 -3.185 2.262 -11.027 192 OH TYR 31 OH TYR 31 4.554 8.633 0.990 193 H TYR 31 HN TYR 31 0.045 3.756 -3.716 194 HA TYR 31 HA TYR 31 1.886 5.925 -3.948 195 1HB TYR 31 2HB TYR 31 0.189 5.792 -2.200 196 2HB TYR 31 3HB TYR 31 0.920 4.360 -1.512 197 HD1 TYR 31 HD1 TYR 31 3.342 4.557 -0.497 198 HD2 TYR 31 HD2 TYR 31 0.697 7.862 -1.244 199 HE1 TYR 31 HE1 TYR 31 4.888 6.037 0.691 200 HE2 TYR 31 HE2 TYR 31 2.054 9.232 0.316 201 HH TYR 31 HH TYR 31 4.218 9.541 1.035 202 H ILE 32 HN ILE 32 2.398 2.798 -2.239 203 HA ILE 32 HA ILE 32 5.175 3.091 -1.752 204 HB ILE 32 HB ILE 32 3.357 0.711 -2.250 205 1HG1 ILE 32 2HG1 ILE 32 4.836 1.192 0.279 206 2HG1 ILE 32 3HG1 ILE 32 3.563 2.377 -0.066 207 1HG2 ILE 32 2HG2 ILE 32 6.268 0.523 -1.366 208 2HG2 ILE 32 3HG2 ILE 32 5.092 -0.782 -1.324 209 3HG2 ILE 32 1HG2 ILE 32 5.589 -0.125 -2.878 210 1HD1 ILE 32 1HD1 ILE 32 3.127 -0.606 -0.210 211 2HD1 ILE 32 2HD1 ILE 32 2.843 0.372 1.252 212 3HD1 ILE 32 3HD1 ILE 32 1.946 0.717 -0.260 213 OH TYR 33 OH TYR 33 3.125 -1.677 -11.607 214 H TYR 33 HN TYR 33 3.429 1.686 -4.433 215 HA TYR 33 HA TYR 33 5.552 0.689 -5.938 216 1HB TYR 33 2HB TYR 33 3.131 0.192 -6.027 217 2HB TYR 33 3HB TYR 33 2.854 1.803 -6.685 218 HD1 TYR 33 HD2 TYR 33 4.160 -1.606 -7.190 219 HD2 TYR 33 HD1 TYR 33 3.412 2.152 -9.177 220 HE1 TYR 33 HE2 TYR 33 3.859 -2.804 -9.331 221 HE2 TYR 33 HE1 TYR 33 3.141 0.936 -11.327 222 HH TYR 33 HH TYR 33 2.995 -2.631 -11.483 223 H SER 34 HN SER 34 4.426 4.029 -5.583 224 HA SER 34 HA SER 34 6.383 4.944 -7.655 225 1HB SER 34 2HB SER 34 3.977 6.280 -6.364 226 2HB SER 34 3HB SER 34 5.106 7.036 -7.481 227 HG SER 34 HG SER 34 4.576 5.259 -8.970 228 H ASN 35 HN ASN 35 6.217 4.505 -4.345 229 HA ASN 35 HA ASN 35 7.996 6.877 -3.783 230 1HB ASN 35 2HB ASN 35 5.828 5.506 -2.120 231 2HB ASN 35 3HB ASN 35 7.067 6.488 -1.384 232 1HD2 ASN 35 2HD2 ASN 35 4.241 8.370 -3.797 233 2HD2 ASN 35 1HD2 ASN 35 4.593 6.659 -3.940 234 H CYS 36 HN CYS 36 7.977 3.436 -3.725 235 HA CYS 36 HA CYS 36 10.211 3.444 -1.732 236 1HB CYS 36 2HB CYS 36 7.733 2.092 -1.649 237 2HB CYS 36 3HB CYS 36 8.931 0.866 -2.114 238 HA PRO 37 HA PRO 37 12.421 1.553 -5.183 239 1HB PRO 37 2HB PRO 37 14.649 0.625 -3.944 240 2HB PRO 37 3HB PRO 37 14.368 2.377 -4.200 241 1HG PRO 37 2HG PRO 37 13.872 0.768 -1.709 242 2HG PRO 37 3HG PRO 37 14.699 2.334 -1.860 243 1HD PRO 37 2HD PRO 37 12.013 2.052 -1.171 244 2HD PRO 37 3HD PRO 37 12.624 3.493 -2.038 245 HA PRO 38 HA PRO 38 13.755 -0.239 -6.167 246 1HB PRO 38 2HB PRO 38 13.279 -2.302 -7.846 247 2HB PRO 38 3HB PRO 38 14.205 -2.536 -6.338 248 1HG PRO 38 2HG PRO 38 11.233 -3.030 -6.744 249 2HG PRO 38 3HG PRO 38 12.458 -4.177 -6.122 250 1HD PRO 38 2HD PRO 38 10.919 -2.647 -4.441 251 2HD PRO 38 3HD PRO 38 12.625 -2.960 -4.057 252 OH TYR 39 OH TYR 39 8.604 -4.160 -3.556 253 H TYR 39 HN TYR 39 10.456 0.057 -5.710 254 HA TYR 39 HA TYR 39 9.551 0.041 -8.411 255 1HB TYR 39 2HB TYR 39 8.007 1.317 -6.159 256 2HB TYR 39 3HB TYR 39 7.453 0.420 -7.558 257 HD1 TYR 39 HD1 TYR 39 8.194 -2.161 -7.613 258 HD2 TYR 39 HD2 TYR 39 7.913 0.286 -4.084 259 HE1 TYR 39 HE1 TYR 39 8.284 -4.185 -6.196 260 HE2 TYR 39 HE2 TYR 39 8.131 -1.738 -2.662 261 HH TYR 39 HH TYR 39 8.742 -4.938 -4.116 262 H VAL 40 HN VAL 40 9.175 2.852 -6.251 263 HA VAL 40 HA VAL 40 8.705 4.968 -7.082 264 HB VAL 40 HB VAL 40 10.883 6.239 -7.280 265 1HG1 VAL 40 3HG1 VAL 40 9.711 6.085 -5.196 266 2HG1 VAL 40 1HG1 VAL 40 10.488 4.516 -4.853 267 3HG1 VAL 40 2HG1 VAL 40 11.458 5.995 -4.936 268 1HG2 VAL 40 3HG2 VAL 40 12.292 4.330 -8.091 269 2HG2 VAL 40 1HG2 VAL 40 12.917 5.082 -6.603 270 3HG2 VAL 40 2HG2 VAL 40 12.065 3.532 -6.513 Start of MODEL 15 Raw file had 270 H/Q atoms Start of MODEL 15 1 1H ASP 1 1HN ASP 1 -9.128 0.978 9.767 2 2H ASP 1 2HN ASP 1 -8.964 2.165 10.921 3 3H ASP 1 3HN ASP 1 -10.041 2.347 9.664 4 HA ASP 1 HA ASP 1 -8.390 2.273 8.062 5 1HB ASP 1 2HB ASP 1 -7.144 4.300 8.319 6 2HB ASP 1 3HB ASP 1 -8.714 4.554 9.007 7 H ALA 2 HN ALA 2 -6.272 2.375 7.529 8 HA ALA 2 HA ALA 2 -3.999 2.148 9.155 9 1HB ALA 2 3HB ALA 2 -4.856 -0.206 9.591 10 2HB ALA 2 1HB ALA 2 -4.827 -0.445 7.834 11 3HB ALA 2 2HB ALA 2 -3.305 -0.136 8.738 12 H CYS 3 HN CYS 3 -5.524 1.353 6.035 13 HA CYS 3 HA CYS 3 -3.564 0.382 4.531 14 1HB CYS 3 2HB CYS 3 -5.720 2.409 3.813 15 2HB CYS 3 3HB CYS 3 -4.579 1.890 2.584 16 H GLU 4 HN GLU 4 -4.317 3.859 4.787 17 HA GLU 4 HA GLU 4 -2.332 4.854 3.061 18 1HB GLU 4 2HB GLU 4 -3.634 6.249 5.459 19 2HB GLU 4 3HB GLU 4 -2.911 7.018 4.037 20 1HG GLU 4 2HG GLU 4 -4.651 6.018 2.588 21 2HG GLU 4 3HG GLU 4 -5.406 5.207 3.969 22 H GLN 5 HN GLN 5 -2.292 4.323 6.586 23 HA GLN 5 HA GLN 5 0.353 5.413 7.030 24 1HB GLN 5 2HB GLN 5 -1.145 5.311 8.861 25 2HB GLN 5 3HB GLN 5 -1.392 3.577 8.702 26 1HG GLN 5 2HG GLN 5 1.352 4.812 9.280 27 2HG GLN 5 3HG GLN 5 0.189 4.424 10.549 28 1HE2 GLN 5 2HE2 GLN 5 0.387 0.805 9.951 29 2HE2 GLN 5 1HE2 GLN 5 -0.851 2.044 10.038 30 H ALA 6 HN ALA 6 -0.977 2.098 6.329 31 HA ALA 6 HA ALA 6 1.487 0.711 6.595 32 1HB ALA 6 3HB ALA 6 -1.064 0.268 5.007 33 2HB ALA 6 1HB ALA 6 0.317 -0.777 4.771 34 3HB ALA 6 2HB ALA 6 -0.432 -0.620 6.384 35 H ALA 7 HN ALA 7 0.082 2.532 3.874 36 HA ALA 7 HA ALA 7 2.330 1.920 2.216 37 1HB ALA 7 2HB ALA 7 -0.280 2.839 1.828 38 2HB ALA 7 3HB ALA 7 0.748 4.120 1.178 39 3HB ALA 7 1HB ALA 7 0.945 2.467 0.601 40 H ILE 8 HN ILE 8 1.573 4.699 4.176 41 HA ILE 8 HA ILE 8 3.767 6.369 3.489 42 HB ILE 8 HB ILE 8 1.727 6.203 5.524 43 1HG1 ILE 8 2HG1 ILE 8 3.039 8.649 5.855 44 2HG1 ILE 8 3HG1 ILE 8 3.213 8.298 4.139 45 1HG2 ILE 8 1HG2 ILE 8 4.415 6.789 6.764 46 2HG2 ILE 8 2HG2 ILE 8 2.831 7.067 7.504 47 3HG2 ILE 8 3HG2 ILE 8 3.350 5.428 7.156 48 1HD1 ILE 8 1HD1 ILE 8 0.512 8.060 5.503 49 2HD1 ILE 8 2HD1 ILE 8 1.144 9.626 4.980 50 3HD1 ILE 8 3HD1 ILE 8 0.872 8.355 3.797 51 H GLN 9 HN GLN 9 3.488 3.532 5.592 52 HA GLN 9 HA GLN 9 6.141 3.750 6.643 53 1HB GLN 9 2HB GLN 9 4.002 2.496 7.551 54 2HB GLN 9 3HB GLN 9 4.459 1.255 6.423 55 1HG GLN 9 2HG GLN 9 6.789 1.331 7.600 56 2HG GLN 9 3HG GLN 9 5.955 2.243 8.838 57 1HE2 GLN 9 2HE2 GLN 9 3.800 -0.690 9.609 58 2HE2 GLN 9 1HE2 GLN 9 3.476 0.973 9.099 59 H CYS 10 HN CYS 10 5.093 2.972 3.463 60 HA CYS 10 HA CYS 10 5.867 1.819 1.752 61 1HB CYS 10 2HB CYS 10 7.702 3.273 1.723 62 2HB CYS 10 3HB CYS 10 8.555 2.422 3.018 63 H VAL 11 HN VAL 11 4.531 0.182 3.152 64 HA VAL 11 HA VAL 11 6.105 -2.256 2.751 65 HB VAL 11 HB VAL 11 4.098 -2.863 4.552 66 1HG1 VAL 11 2HG1 VAL 11 6.146 -4.151 4.177 67 2HG1 VAL 11 3HG1 VAL 11 7.105 -2.818 4.869 68 3HG1 VAL 11 1HG1 VAL 11 5.968 -3.735 5.888 69 1HG2 VAL 11 3HG2 VAL 11 5.974 -0.708 5.562 70 2HG2 VAL 11 1HG2 VAL 11 4.185 -0.617 5.380 71 3HG2 VAL 11 2HG2 VAL 11 4.904 -1.734 6.560 72 H GLU 12 HN GLU 12 5.252 -2.917 0.853 73 HA GLU 12 HA GLU 12 2.457 -2.700 -0.056 74 1HB GLU 12 2HB GLU 12 4.787 -4.538 -0.718 75 2HB GLU 12 3HB GLU 12 3.191 -4.782 -1.376 76 1HG GLU 12 2HG GLU 12 3.272 -2.643 -2.553 77 2HG GLU 12 3HG GLU 12 4.874 -2.306 -1.878 78 H SER 13 HN SER 13 4.615 -4.845 1.630 79 HA SER 13 HA SER 13 2.534 -6.675 2.269 80 1HB SER 13 2HB SER 13 5.181 -7.013 1.962 81 2HB SER 13 3HB SER 13 5.214 -6.725 3.709 82 HG SER 13 HG SER 13 3.585 -8.672 2.404 83 H ALA 14 HN ALA 14 2.202 -3.946 3.241 84 HA ALA 14 HA ALA 14 1.116 -4.875 5.852 85 1HB ALA 14 3HB ALA 14 1.994 -2.054 5.102 86 2HB ALA 14 1HB ALA 14 0.957 -2.476 6.491 87 3HB ALA 14 2HB ALA 14 2.615 -3.067 6.408 88 H CYS 15 HN CYS 15 0.688 -2.735 2.835 89 HA CYS 15 HA CYS 15 -2.137 -2.578 3.288 90 1HB CYS 15 2HB CYS 15 -0.282 -2.181 0.966 91 2HB CYS 15 3HB CYS 15 -2.029 -2.223 0.706 92 H GLU 16 HN GLU 16 -0.250 -5.130 1.768 93 HA GLU 16 HA GLU 16 -2.156 -6.514 0.403 94 1HB GLU 16 2HB GLU 16 -0.879 -8.497 0.798 95 2HB GLU 16 3HB GLU 16 0.210 -7.100 0.685 96 1HG GLU 16 2HG GLU 16 0.429 -7.098 3.179 97 2HG GLU 16 3HG GLU 16 -0.624 -8.525 3.246 98 H SER 17 HN SER 17 -1.683 -6.688 3.913 99 HA SER 17 HA SER 17 -4.131 -8.289 4.298 100 1HB SER 17 2HB SER 17 -1.705 -7.628 5.907 101 2HB SER 17 3HB SER 17 -3.210 -7.649 6.817 102 HG SER 17 HG SER 17 -2.567 -9.709 4.963 103 H LEU 18 HN LEU 18 -2.971 -4.954 4.995 104 HA LEU 18 HA LEU 18 -5.227 -4.463 6.712 105 1HB LEU 18 2HB LEU 18 -3.199 -2.696 5.264 106 2HB LEU 18 3HB LEU 18 -4.590 -1.972 6.043 107 HG LEU 18 HG LEU 18 -2.799 -1.771 7.419 108 1HD1 LEU 18 1HD1 LEU 18 -5.147 -2.561 8.395 109 2HD1 LEU 18 2HD1 LEU 18 -4.325 -4.085 8.735 110 3HD1 LEU 18 3HD1 LEU 18 -3.752 -2.597 9.494 111 1HD2 LEU 18 3HD2 LEU 18 -2.355 -4.766 7.241 112 2HD2 LEU 18 1HD2 LEU 18 -1.215 -3.421 6.948 113 3HD2 LEU 18 2HD2 LEU 18 -1.741 -3.806 8.586 114 H CYS 19 HN CYS 19 -4.607 -3.809 3.272 115 HA CYS 19 HA CYS 19 -7.111 -2.307 3.036 116 1HB CYS 19 2HB CYS 19 -5.070 -3.074 0.965 117 2HB CYS 19 3HB CYS 19 -6.478 -1.993 0.745 118 H THR 20 HN THR 20 -8.382 -3.228 0.873 119 HA THR 20 HA THR 20 -9.034 -6.031 1.161 120 HB THR 20 HB THR 20 -10.816 -4.801 0.771 121 HG1 THR 20 1HG THR 20 -11.120 -6.617 -0.272 122 1HG2 THR 20 3HG2 THR 20 -9.055 -3.692 -1.353 123 2HG2 THR 20 1HG2 THR 20 -10.850 -3.675 -1.536 124 3HG2 THR 20 2HG2 THR 20 -10.094 -2.931 -0.089 125 H GLU 21 HN GLU 21 -9.151 -6.021 -1.858 126 HA GLU 21 HA GLU 21 -6.526 -5.901 -3.004 127 1HB GLU 21 2HB GLU 21 -6.455 -8.150 -1.887 128 2HB GLU 21 3HB GLU 21 -7.818 -8.644 -2.856 129 1HG GLU 21 2HG GLU 21 -6.541 -8.328 -4.934 130 2HG GLU 21 3HG GLU 21 -5.194 -7.602 -4.049 131 H GLY 22 HN GLY 22 -7.220 -4.691 -4.731 132 1HA GLY 22 1HA GLY 22 -8.427 -4.277 -6.644 133 2HA GLY 22 2HA GLY 22 -9.656 -5.462 -6.222 134 H GLU 23 HN GLU 23 -8.260 -2.387 -5.167 135 HA GLU 23 HA GLU 23 -9.696 -0.518 -5.835 136 1HB GLU 23 2HB GLU 23 -11.316 -1.789 -3.603 137 2HB GLU 23 3HB GLU 23 -11.295 -0.047 -3.795 138 1HG GLU 23 2HG GLU 23 -12.194 -1.945 -6.014 139 2HG GLU 23 3HG GLU 23 -13.262 -1.094 -4.891 140 H ASP 24 HN ASP 24 -9.495 -1.512 -2.485 141 HA ASP 24 HA ASP 24 -8.441 1.032 -1.633 142 1HB ASP 24 2HB ASP 24 -9.881 -0.711 -0.316 143 2HB ASP 24 3HB ASP 24 -8.394 -1.530 0.015 144 NH1 ARG 25 NH2 ARG 25 -2.948 -8.394 -2.275 145 NH2 ARG 25 NH1 ARG 25 -4.256 -8.754 -0.399 146 H ARG 25 HN ARG 25 -7.121 -2.326 -1.530 147 HA ARG 25 HA ARG 25 -4.558 -1.892 -1.112 148 1HB ARG 25 2HB ARG 25 -6.164 -3.992 -2.080 149 2HB ARG 25 3HB ARG 25 -5.051 -3.709 -3.437 150 1HG ARG 25 2HG ARG 25 -3.259 -3.596 -1.549 151 2HG ARG 25 3HG ARG 25 -4.484 -4.370 -0.578 152 1HD ARG 25 2HD ARG 25 -3.933 -5.707 -3.219 153 2HD ARG 25 3HD ARG 25 -2.540 -5.641 -2.125 154 HE ARG 25 HE ARG 25 -4.894 -6.324 -0.710 155 1HH1 ARG 25 2HH2 ARG 25 -2.598 -7.805 -3.035 156 2HH1 ARG 25 1HH2 ARG 25 -2.675 -9.375 -2.264 157 1HH2 ARG 25 2HH1 ARG 25 -4.678 -8.340 0.427 158 2HH2 ARG 25 1HH1 ARG 25 -4.030 -9.748 -0.355 159 H THR 26 HN THR 26 -6.321 -1.512 -4.260 160 HA THR 26 HA THR 26 -4.085 -1.135 -5.819 161 HB THR 26 HB THR 26 -6.702 0.370 -6.321 162 HG1 THR 26 1HG THR 26 -6.222 -2.422 -6.202 163 1HG2 THR 26 1HG2 THR 26 -4.915 -1.332 -8.107 164 2HG2 THR 26 2HG2 THR 26 -6.407 -0.489 -8.589 165 3HG2 THR 26 3HG2 THR 26 -4.986 0.443 -8.086 166 H GLY 27 HN GLY 27 -6.107 1.526 -4.403 167 1HA GLY 27 1HA GLY 27 -4.430 3.666 -5.146 168 2HA GLY 27 2HA GLY 27 -5.487 3.652 -3.723 169 H CYS 28 HN CYS 28 -4.283 1.592 -2.213 170 HA CYS 28 HA CYS 28 -2.102 2.956 -0.979 171 1HB CYS 28 2HB CYS 28 -3.291 1.337 0.318 172 2HB CYS 28 3HB CYS 28 -2.940 0.030 -0.810 173 OH TYR 29 OH TYR 29 1.685 -6.744 -2.772 174 H TYR 29 HN TYR 29 -1.984 -0.064 -2.812 175 HA TYR 29 HA TYR 29 0.748 -0.503 -2.520 176 1HB TYR 29 2HB TYR 29 -1.532 -1.826 -3.720 177 2HB TYR 29 3HB TYR 29 -0.431 -1.556 -5.010 178 HD1 TYR 29 HD2 TYR 29 -0.919 -3.143 -1.723 179 HD2 TYR 29 HD1 TYR 29 1.712 -2.876 -5.125 180 HE1 TYR 29 HE2 TYR 29 -0.080 -5.427 -1.244 181 HE2 TYR 29 HE1 TYR 29 2.529 -5.157 -4.624 182 HH TYR 29 HH TYR 29 1.301 -7.230 -2.027 183 H MET 30 HN MET 30 -1.166 0.945 -5.168 184 HA MET 30 HA MET 30 0.890 1.557 -6.941 185 1HB MET 30 2HB MET 30 -1.708 3.000 -6.372 186 2HB MET 30 3HB MET 30 -0.708 3.341 -7.777 187 1HG MET 30 2HG MET 30 -1.655 0.504 -7.283 188 2HG MET 30 3HG MET 30 -2.741 1.716 -7.954 189 1HE MET 30 1HE MET 30 0.634 -0.167 -8.459 190 2HE MET 30 2HE MET 30 0.950 0.079 -10.183 191 3HE MET 30 3HE MET 30 1.146 1.441 -9.073 192 OH TYR 31 OH TYR 31 3.809 9.388 -0.117 193 H TYR 31 HN TYR 31 0.031 3.212 -3.925 194 HA TYR 31 HA TYR 31 1.519 5.617 -4.427 195 1HB TYR 31 2HB TYR 31 -0.120 5.271 -2.463 196 2HB TYR 31 3HB TYR 31 1.065 4.235 -1.728 197 HD1 TYR 31 HD2 TYR 31 0.740 7.703 -3.033 198 HD2 TYR 31 HD1 TYR 31 2.683 5.015 -0.278 199 HE1 TYR 31 HE2 TYR 31 2.010 9.596 -2.074 200 HE2 TYR 31 HE1 TYR 31 3.756 6.946 0.825 201 HH TYR 31 HH TYR 31 3.872 10.100 -0.775 202 H ILE 32 HN ILE 32 2.299 2.749 -2.514 203 HA ILE 32 HA ILE 32 4.987 3.383 -1.869 204 HB ILE 32 HB ILE 32 3.884 0.577 -2.391 205 1HG1 ILE 32 2HG1 ILE 32 3.505 2.368 0.038 206 2HG1 ILE 32 3HG1 ILE 32 2.261 1.641 -1.008 207 1HG2 ILE 32 2HG2 ILE 32 6.326 0.721 -2.045 208 2HG2 ILE 32 3HG2 ILE 32 6.060 1.596 -0.527 209 3HG2 ILE 32 1HG2 ILE 32 5.556 -0.101 -0.700 210 1HD1 ILE 32 3HD1 ILE 32 3.193 -0.613 -0.377 211 2HD1 ILE 32 1HD1 ILE 32 4.010 0.243 0.961 212 3HD1 ILE 32 2HD1 ILE 32 2.236 0.234 0.844 213 OH TYR 33 OH TYR 33 4.340 -2.302 -11.387 214 H TYR 33 HN TYR 33 3.541 1.536 -4.456 215 HA TYR 33 HA TYR 33 5.771 0.628 -5.796 216 1HB TYR 33 2HB TYR 33 3.432 -0.123 -5.932 217 2HB TYR 33 3HB TYR 33 3.027 1.391 -6.753 218 HD1 TYR 33 HD2 TYR 33 4.827 -1.838 -6.895 219 HD2 TYR 33 HD1 TYR 33 3.458 1.554 -9.187 220 HE1 TYR 33 HE2 TYR 33 5.045 -3.150 -8.969 221 HE2 TYR 33 HE1 TYR 33 3.623 0.203 -11.259 222 HH TYR 33 HH TYR 33 4.535 -3.242 -11.253 223 H SER 34 HN SER 34 4.253 3.848 -5.880 224 HA SER 34 HA SER 34 6.086 4.711 -8.105 225 1HB SER 34 2HB SER 34 3.357 5.659 -7.193 226 2HB SER 34 3HB SER 34 4.453 6.714 -8.064 227 HG SER 34 HG SER 34 4.346 4.288 -9.306 228 H ASN 35 HN ASN 35 5.999 4.635 -4.791 229 HA ASN 35 HA ASN 35 7.359 7.312 -4.644 230 1HB ASN 35 2HB ASN 35 5.667 5.763 -2.616 231 2HB ASN 35 3HB ASN 35 6.835 6.978 -2.115 232 1HD2 ASN 35 2HD2 ASN 35 3.593 8.331 -4.265 233 2HD2 ASN 35 1HD2 ASN 35 4.097 6.645 -4.398 234 H CYS 36 HN CYS 36 7.603 3.992 -3.563 235 HA CYS 36 HA CYS 36 10.079 4.681 -2.104 236 1HB CYS 36 2HB CYS 36 7.972 3.299 -1.224 237 2HB CYS 36 3HB CYS 36 8.867 2.001 -2.052 238 HA PRO 37 HA PRO 37 12.284 2.254 -5.289 239 1HB PRO 37 2HB PRO 37 14.663 1.865 -4.010 240 2HB PRO 37 3HB PRO 37 14.195 3.432 -4.724 241 1HG PRO 37 2HG PRO 37 14.121 2.610 -1.838 242 2HG PRO 37 3HG PRO 37 14.555 4.193 -2.544 243 1HD PRO 37 2HD PRO 37 12.048 3.469 -1.467 244 2HD PRO 37 3HD PRO 37 12.281 4.845 -2.583 245 HA PRO 38 HA PRO 38 13.741 0.463 -5.921 246 1HB PRO 38 2HB PRO 38 13.642 -2.016 -6.936 247 2HB PRO 38 3HB PRO 38 14.578 -1.672 -5.463 248 1HG PRO 38 2HG PRO 38 11.735 -2.766 -5.591 249 2HG PRO 38 3HG PRO 38 13.122 -3.479 -4.722 250 1HD PRO 38 2HD PRO 38 11.317 -1.819 -3.510 251 2HD PRO 38 3HD PRO 38 13.042 -1.782 -3.083 252 OH TYR 39 OH TYR 39 8.105 -3.991 -3.046 253 H TYR 39 HN TYR 39 10.538 0.793 -5.502 254 HA TYR 39 HA TYR 39 9.599 -0.287 -8.057 255 1HB TYR 39 2HB TYR 39 8.050 1.325 -6.039 256 2HB TYR 39 3HB TYR 39 7.477 0.266 -7.349 257 HD1 TYR 39 HD1 TYR 39 7.633 -2.181 -7.182 258 HD2 TYR 39 HD2 TYR 39 8.718 0.406 -3.903 259 HE1 TYR 39 HE1 TYR 39 7.498 -4.092 -5.608 260 HE2 TYR 39 HE2 TYR 39 8.720 -1.537 -2.371 261 HH TYR 39 HH TYR 39 7.258 -4.451 -3.162 262 H VAL 40 HN VAL 40 9.249 2.981 -6.529 263 HA VAL 40 HA VAL 40 8.522 4.490 -8.539 264 HB VAL 40 HB VAL 40 8.866 5.175 -6.271 265 1HG1 VAL 40 3HG1 VAL 40 11.240 4.128 -6.058 266 2HG1 VAL 40 1HG1 VAL 40 11.807 5.643 -6.724 267 3HG1 VAL 40 2HG1 VAL 40 10.934 5.654 -5.213 268 1HG2 VAL 40 3HG2 VAL 40 8.693 6.886 -8.118 269 2HG2 VAL 40 1HG2 VAL 40 9.488 7.471 -6.641 270 3HG2 VAL 40 2HG2 VAL 40 10.449 7.044 -8.070 Start of MODEL 16 Raw file had 270 H/Q atoms Start of MODEL 16 1 1H ASP 1 3HN ASP 1 -9.821 2.408 5.308 2 2H ASP 1 1HN ASP 1 -10.466 3.925 5.484 3 3H ASP 1 2HN ASP 1 -9.257 3.702 4.417 4 HA ASP 1 HA ASP 1 -8.125 4.651 6.056 5 1HB ASP 1 2HB ASP 1 -10.047 4.587 7.644 6 2HB ASP 1 3HB ASP 1 -9.361 2.999 8.088 7 H ALA 2 HN ALA 2 -6.626 3.586 7.779 8 HA ALA 2 HA ALA 2 -4.997 2.334 8.516 9 1HB ALA 2 3HB ALA 2 -6.895 0.562 8.536 10 2HB ALA 2 1HB ALA 2 -6.064 -0.129 7.122 11 3HB ALA 2 2HB ALA 2 -5.206 0.069 8.679 12 H CYS 3 HN CYS 3 -5.868 1.561 5.306 13 HA CYS 3 HA CYS 3 -3.708 0.582 3.964 14 1HB CYS 3 2HB CYS 3 -5.933 2.526 3.222 15 2HB CYS 3 3HB CYS 3 -4.705 2.135 2.049 16 H GLU 4 HN GLU 4 -4.537 4.090 4.174 17 HA GLU 4 HA GLU 4 -2.197 4.921 2.831 18 1HB GLU 4 2HB GLU 4 -3.957 6.470 4.786 19 2HB GLU 4 3HB GLU 4 -2.717 7.138 3.713 20 1HG GLU 4 2HG GLU 4 -3.942 6.070 1.741 21 2HG GLU 4 3HG GLU 4 -5.242 5.619 2.855 22 H GLN 5 HN GLN 5 -2.888 4.665 6.357 23 HA GLN 5 HA GLN 5 -0.316 5.514 7.120 24 1HB GLN 5 2HB GLN 5 -2.432 5.109 8.602 25 2HB GLN 5 3HB GLN 5 -2.019 3.417 8.580 26 1HG GLN 5 2HG GLN 5 -1.280 4.475 10.629 27 2HG GLN 5 3HG GLN 5 0.110 3.883 9.723 28 1HE2 GLN 5 2HE2 GLN 5 -0.332 7.984 9.373 29 2HE2 GLN 5 1HE2 GLN 5 -1.603 6.910 8.830 30 H ALA 6 HN ALA 6 -1.337 2.273 6.030 31 HA ALA 6 HA ALA 6 1.191 0.989 6.677 32 1HB ALA 6 1HB ALA 6 -1.052 0.414 4.717 33 2HB ALA 6 2HB ALA 6 0.480 -0.413 4.571 34 3HB ALA 6 3HB ALA 6 -0.437 -0.538 6.081 35 H ALA 7 HN ALA 7 -0.075 2.594 3.724 36 HA ALA 7 HA ALA 7 2.397 2.160 2.368 37 1HB ALA 7 1HB ALA 7 -0.053 3.801 1.700 38 2HB ALA 7 2HB ALA 7 1.361 3.647 0.616 39 3HB ALA 7 3HB ALA 7 0.461 2.219 1.086 40 H ILE 8 HN ILE 8 1.402 4.780 4.418 41 HA ILE 8 HA ILE 8 3.441 6.666 3.883 42 HB ILE 8 HB ILE 8 1.610 5.890 6.076 43 1HG1 ILE 8 2HG1 ILE 8 1.592 8.321 6.509 44 2HG1 ILE 8 3HG1 ILE 8 2.887 8.514 5.329 45 1HG2 ILE 8 1HG2 ILE 8 4.246 7.083 6.899 46 2HG2 ILE 8 2HG2 ILE 8 2.762 7.000 7.880 47 3HG2 ILE 8 3HG2 ILE 8 3.571 5.502 7.412 48 1HD1 ILE 8 2HD1 ILE 8 1.317 7.569 3.585 49 2HD1 ILE 8 3HD1 ILE 8 0.063 7.515 4.855 50 3HD1 ILE 8 1HD1 ILE 8 0.745 9.074 4.344 51 H GLN 9 HN GLN 9 3.513 3.510 5.496 52 HA GLN 9 HA GLN 9 6.143 3.930 6.622 53 1HB GLN 9 2HB GLN 9 4.084 2.577 7.529 54 2HB GLN 9 3HB GLN 9 4.562 1.341 6.415 55 1HG GLN 9 2HG GLN 9 5.378 0.882 8.622 56 2HG GLN 9 3HG GLN 9 6.737 1.051 7.499 57 1HE2 GLN 9 2HE2 GLN 9 5.986 4.371 9.915 58 2HE2 GLN 9 1HE2 GLN 9 4.665 3.480 9.214 59 H CYS 10 HN CYS 10 5.018 2.971 3.528 60 HA CYS 10 HA CYS 10 6.156 2.366 1.682 61 1HB CYS 10 2HB CYS 10 7.892 3.836 3.074 62 2HB CYS 10 3HB CYS 10 8.802 2.330 3.123 63 H VAL 11 HN VAL 11 4.895 0.306 2.911 64 HA VAL 11 HA VAL 11 6.700 -1.995 2.604 65 HB VAL 11 HB VAL 11 4.679 -2.700 4.419 66 1HG1 VAL 11 3HG1 VAL 11 6.844 -3.822 4.145 67 2HG1 VAL 11 1HG1 VAL 11 7.659 -2.399 4.848 68 3HG1 VAL 11 2HG1 VAL 11 6.537 -3.365 5.826 69 1HG2 VAL 11 2HG2 VAL 11 4.567 -0.358 5.045 70 2HG2 VAL 11 3HG2 VAL 11 5.301 -1.340 6.341 71 3HG2 VAL 11 1HG2 VAL 11 6.347 -0.337 5.312 72 H GLU 12 HN GLU 12 5.929 -3.015 0.766 73 HA GLU 12 HA GLU 12 3.285 -2.681 -0.368 74 1HB GLU 12 2HB GLU 12 5.488 -4.734 -0.813 75 2HB GLU 12 3HB GLU 12 3.932 -4.805 -1.636 76 1HG GLU 12 2HG GLU 12 4.265 -2.615 -2.660 77 2HG GLU 12 3HG GLU 12 5.829 -2.441 -1.840 78 H SER 13 HN SER 13 4.803 -5.064 1.665 79 HA SER 13 HA SER 13 2.556 -6.813 1.760 80 1HB SER 13 2HB SER 13 3.879 -7.710 3.830 81 2HB SER 13 3HB SER 13 4.717 -7.739 2.261 82 HG SER 13 HG SER 13 6.071 -6.792 3.790 83 H ALA 14 HN ALA 14 3.190 -3.861 3.503 84 HA ALA 14 HA ALA 14 1.267 -4.506 5.600 85 1HB ALA 14 2HB ALA 14 2.192 -1.781 4.654 86 2HB ALA 14 3HB ALA 14 1.155 -2.153 6.059 87 3HB ALA 14 1HB ALA 14 2.824 -2.717 6.037 88 H CYS 15 HN CYS 15 1.090 -2.722 2.350 89 HA CYS 15 HA CYS 15 -1.732 -2.266 2.543 90 1HB CYS 15 2HB CYS 15 0.044 -2.864 0.102 91 2HB CYS 15 3HB CYS 15 -1.617 -2.303 0.046 92 H GLU 16 HN GLU 16 0.121 -5.096 1.233 93 HA GLU 16 HA GLU 16 -2.256 -6.364 0.360 94 1HB GLU 16 2HB GLU 16 -0.939 -7.913 -0.520 95 2HB GLU 16 3HB GLU 16 0.363 -6.847 -0.054 96 1HG GLU 16 2HG GLU 16 1.010 -9.034 0.546 97 2HG GLU 16 3HG GLU 16 0.620 -8.238 2.071 98 H SER 17 HN SER 17 -0.545 -6.518 3.460 99 HA SER 17 HA SER 17 -2.544 -8.383 4.564 100 1HB SER 17 2HB SER 17 -0.066 -8.833 4.775 101 2HB SER 17 3HB SER 17 0.023 -7.448 5.868 102 HG SER 17 HG SER 17 -2.032 -8.915 6.676 103 H LEU 18 HN LEU 18 -3.293 -5.744 3.858 104 HA LEU 18 HA LEU 18 -4.402 -4.914 6.484 105 1HB LEU 18 2HB LEU 18 -2.324 -3.631 6.232 106 2HB LEU 18 3HB LEU 18 -2.901 -2.981 4.676 107 HG LEU 18 HG LEU 18 -4.627 -1.783 5.666 108 1HD1 LEU 18 1HD1 LEU 18 -3.993 -3.436 8.190 109 2HD1 LEU 18 2HD1 LEU 18 -4.915 -1.952 8.291 110 3HD1 LEU 18 3HD1 LEU 18 -5.548 -3.289 7.370 111 1HD2 LEU 18 2HD2 LEU 18 -2.033 -1.632 7.227 112 2HD2 LEU 18 3HD2 LEU 18 -2.624 -0.650 5.850 113 3HD2 LEU 18 1HD2 LEU 18 -3.351 -0.477 7.450 114 H CYS 19 HN CYS 19 -4.212 -3.921 3.041 115 HA CYS 19 HA CYS 19 -6.869 -2.778 3.211 116 1HB CYS 19 2HB CYS 19 -4.982 -3.257 0.912 117 2HB CYS 19 3HB CYS 19 -6.491 -2.316 0.755 118 H THR 20 HN THR 20 -8.557 -3.608 1.676 119 HA THR 20 HA THR 20 -8.742 -6.481 1.744 120 HB THR 20 HB THR 20 -10.487 -4.485 0.236 121 HG1 THR 20 1HG THR 20 -10.500 -4.234 2.510 122 1HG2 THR 20 1HG2 THR 20 -10.881 -7.410 0.995 123 2HG2 THR 20 2HG2 THR 20 -12.133 -6.353 0.324 124 3HG2 THR 20 3HG2 THR 20 -10.738 -6.806 -0.668 125 H GLU 21 HN GLU 21 -9.281 -4.868 -1.352 126 HA GLU 21 HA GLU 21 -7.162 -5.389 -2.970 127 1HB GLU 21 2HB GLU 21 -7.424 -7.857 -2.368 128 2HB GLU 21 3HB GLU 21 -9.080 -7.750 -2.973 129 1HG GLU 21 2HG GLU 21 -8.006 -8.727 -4.705 130 2HG GLU 21 3HG GLU 21 -7.770 -7.081 -5.227 131 H GLY 22 HN GLY 22 -7.899 -4.877 -5.136 132 1HA GLY 22 1HA GLY 22 -9.591 -4.908 -6.839 133 2HA GLY 22 2HA GLY 22 -10.846 -4.682 -5.617 134 H GLU 23 HN GLU 23 -9.036 -2.731 -4.255 135 HA GLU 23 HA GLU 23 -9.024 -0.296 -5.825 136 1HB GLU 23 2HB GLU 23 -10.999 0.700 -4.611 137 2HB GLU 23 3HB GLU 23 -11.395 -0.549 -5.787 138 1HG GLU 23 2HG GLU 23 -11.421 -2.163 -3.703 139 2HG GLU 23 3HG GLU 23 -11.581 -0.658 -2.768 140 H ASP 24 HN ASP 24 -9.778 -1.541 -2.599 141 HA ASP 24 HA ASP 24 -8.736 0.483 -1.084 142 1HB ASP 24 2HB ASP 24 -10.060 -1.704 -0.381 143 2HB ASP 24 3HB ASP 24 -8.539 -2.501 -0.318 144 NH1 ARG 25 NH2 ARG 25 -3.232 -8.398 -1.994 145 NH2 ARG 25 NH1 ARG 25 -3.984 -8.823 0.134 146 H ARG 25 HN ARG 25 -7.239 -2.540 -2.025 147 HA ARG 25 HA ARG 25 -4.605 -1.949 -1.114 148 1HB ARG 25 2HB ARG 25 -5.707 -3.739 -3.326 149 2HB ARG 25 3HB ARG 25 -3.971 -3.540 -3.110 150 1HG ARG 25 2HG ARG 25 -4.176 -4.231 -0.739 151 2HG ARG 25 3HG ARG 25 -5.915 -4.573 -1.014 152 1HD ARG 25 2HD ARG 25 -5.060 -6.161 -2.876 153 2HD ARG 25 3HD ARG 25 -3.439 -5.801 -2.262 154 HE ARG 25 HE ARG 25 -5.395 -6.722 -0.257 155 1HH1 ARG 25 2HH2 ARG 25 -3.188 -7.825 -2.840 156 2HH1 ARG 25 1HH2 ARG 25 -2.751 -9.294 -2.010 157 1HH2 ARG 25 2HH1 ARG 25 -4.285 -8.410 1.008 158 2HH2 ARG 25 1HH1 ARG 25 -3.269 -9.547 0.205 159 H THR 26 HN THR 26 -6.106 -1.716 -4.439 160 HA THR 26 HA THR 26 -4.051 -0.849 -5.825 161 HB THR 26 HB THR 26 -6.741 0.499 -6.130 162 HG1 THR 26 1HG THR 26 -6.006 -2.206 -6.672 163 1HG2 THR 26 3HG2 THR 26 -4.843 0.973 -7.739 164 2HG2 THR 26 1HG2 THR 26 -4.846 -0.740 -8.178 165 3HG2 THR 26 2HG2 THR 26 -6.261 0.272 -8.504 166 H GLY 27 HN GLY 27 -6.075 1.591 -3.962 167 1HA GLY 27 1HA GLY 27 -4.442 3.813 -4.752 168 2HA GLY 27 2HA GLY 27 -5.421 3.722 -3.287 169 H CYS 28 HN CYS 28 -4.258 1.728 -1.862 170 HA CYS 28 HA CYS 28 -2.118 2.987 -0.472 171 1HB CYS 28 2HB CYS 28 -3.724 1.348 0.394 172 2HB CYS 28 3HB CYS 28 -3.001 0.051 -0.536 173 OH TYR 29 OH TYR 29 1.464 -6.513 -2.721 174 H TYR 29 HN TYR 29 -2.237 0.344 -2.776 175 HA TYR 29 HA TYR 29 0.487 -0.498 -2.417 176 1HB TYR 29 2HB TYR 29 -1.926 -1.560 -3.492 177 2HB TYR 29 3HB TYR 29 -0.899 -1.355 -4.879 178 HD1 TYR 29 HD1 TYR 29 1.642 -2.333 -4.513 179 HD2 TYR 29 HD2 TYR 29 -1.865 -3.495 -2.285 180 HE1 TYR 29 HE1 TYR 29 2.680 -4.512 -3.968 181 HE2 TYR 29 HE2 TYR 29 -0.886 -5.725 -1.899 182 HH TYR 29 HH TYR 29 2.294 -6.526 -2.219 183 H MET 30 HN MET 30 -1.386 1.068 -5.072 184 HA MET 30 HA MET 30 0.641 1.655 -6.878 185 1HB MET 30 2HB MET 30 -1.797 3.256 -6.130 186 2HB MET 30 3HB MET 30 -0.684 3.709 -7.428 187 1HG MET 30 2HG MET 30 -1.082 1.523 -8.548 188 2HG MET 30 3HG MET 30 -2.321 1.159 -7.379 189 1HE MET 30 2HE MET 30 -4.436 3.144 -7.036 190 2HE MET 30 3HE MET 30 -3.338 4.529 -7.270 191 3HE MET 30 1HE MET 30 -4.747 4.326 -8.325 192 OH TYR 31 OH TYR 31 3.674 9.512 0.115 193 H TYR 31 HN TYR 31 -0.192 3.380 -3.803 194 HA TYR 31 HA TYR 31 1.531 5.608 -4.260 195 1HB TYR 31 2HB TYR 31 -0.129 5.485 -2.397 196 2HB TYR 31 3HB TYR 31 0.896 4.319 -1.580 197 HD1 TYR 31 HD2 TYR 31 0.841 7.772 -2.966 198 HD2 TYR 31 HD1 TYR 31 2.852 5.048 -0.293 199 HE1 TYR 31 HE2 TYR 31 2.054 9.644 -1.948 200 HE2 TYR 31 HE1 TYR 31 3.941 6.954 0.836 201 HH TYR 31 HH TYR 31 4.123 9.296 0.948 202 H ILE 32 HN ILE 32 2.204 2.695 -2.329 203 HA ILE 32 HA ILE 32 4.953 3.203 -1.829 204 HB ILE 32 HB ILE 32 3.539 0.525 -2.216 205 1HG1 ILE 32 2HG1 ILE 32 3.818 2.265 0.278 206 2HG1 ILE 32 3HG1 ILE 32 2.318 1.883 -0.586 207 1HG2 ILE 32 3HG2 ILE 32 6.074 0.426 -2.136 208 2HG2 ILE 32 1HG2 ILE 32 5.974 1.130 -0.502 209 3HG2 ILE 32 2HG2 ILE 32 5.270 -0.454 -0.857 210 1HD1 ILE 32 2HD1 ILE 32 2.764 -0.552 -0.187 211 2HD1 ILE 32 3HD1 ILE 32 4.060 -0.008 0.913 212 3HD1 ILE 32 1HD1 ILE 32 2.382 0.374 1.268 213 OH TYR 33 OH TYR 33 4.013 -2.423 -11.303 214 H TYR 33 HN TYR 33 3.291 1.490 -4.378 215 HA TYR 33 HA TYR 33 5.432 0.382 -5.802 216 1HB TYR 33 2HB TYR 33 3.017 -0.196 -5.775 217 2HB TYR 33 3HB TYR 33 2.696 1.324 -6.618 218 HD1 TYR 33 HD1 TYR 33 3.631 1.513 -9.073 219 HD2 TYR 33 HD2 TYR 33 3.382 -2.175 -6.834 220 HE1 TYR 33 HE1 TYR 33 3.914 0.199 -11.159 221 HE2 TYR 33 HE2 TYR 33 3.549 -3.461 -8.912 222 HH TYR 33 HH TYR 33 3.902 -3.372 -11.150 223 H SER 34 HN SER 34 4.097 3.667 -5.803 224 HA SER 34 HA SER 34 5.853 4.459 -8.098 225 1HB SER 34 2HB SER 34 3.507 5.778 -6.724 226 2HB SER 34 3HB SER 34 4.470 6.468 -8.031 227 HG SER 34 HG SER 34 2.678 5.502 -8.971 228 H ASN 35 HN ASN 35 5.994 4.383 -4.740 229 HA ASN 35 HA ASN 35 7.653 6.904 -4.631 230 1HB ASN 35 2HB ASN 35 5.579 5.814 -2.693 231 2HB ASN 35 3HB ASN 35 6.823 6.947 -2.235 232 1HD2 ASN 35 2HD2 ASN 35 3.713 8.277 -4.560 233 2HD2 ASN 35 1HD2 ASN 35 3.984 6.558 -4.286 234 H CYS 36 HN CYS 36 7.649 3.504 -3.850 235 HA CYS 36 HA CYS 36 9.665 3.950 -1.724 236 1HB CYS 36 2HB CYS 36 7.420 2.431 -1.675 237 2HB CYS 36 3HB CYS 36 8.594 1.280 -2.382 238 HA PRO 37 HA PRO 37 12.663 1.836 -4.495 239 1HB PRO 37 2HB PRO 37 14.322 0.732 -2.601 240 2HB PRO 37 3HB PRO 37 14.368 2.464 -3.054 241 1HG PRO 37 2HG PRO 37 12.915 1.208 -0.711 242 2HG PRO 37 3HG PRO 37 13.965 2.648 -0.675 243 1HD PRO 37 2HD PRO 37 11.264 2.754 -0.801 244 2HD PRO 37 3HD PRO 37 12.205 3.982 -1.668 245 HA PRO 38 HA PRO 38 13.906 -0.246 -5.114 246 1HB PRO 38 2HB PRO 38 13.399 -2.120 -6.998 247 2HB PRO 38 3HB PRO 38 13.883 -2.574 -5.335 248 1HG PRO 38 2HG PRO 38 11.050 -2.376 -6.441 249 2HG PRO 38 3HG PRO 38 11.799 -3.785 -5.645 250 1HD PRO 38 2HD PRO 38 10.305 -1.992 -4.222 251 2HD PRO 38 3HD PRO 38 11.805 -2.649 -3.512 252 OH TYR 39 OH TYR 39 6.054 -3.361 -6.718 253 H TYR 39 HN TYR 39 10.539 0.327 -5.800 254 HA TYR 39 HA TYR 39 10.663 0.773 -8.591 255 1HB TYR 39 2HB TYR 39 8.799 2.097 -6.572 256 2HB TYR 39 3HB TYR 39 8.570 1.980 -8.291 257 HD1 TYR 39 HD2 TYR 39 8.510 0.113 -5.083 258 HD2 TYR 39 HD1 TYR 39 7.671 -0.039 -9.308 259 HE1 TYR 39 HE2 TYR 39 7.242 -1.980 -4.765 260 HE2 TYR 39 HE1 TYR 39 6.488 -2.178 -8.998 261 HH TYR 39 HH TYR 39 5.763 -3.517 -5.805 262 H VAL 40 HN VAL 40 10.759 3.115 -5.890 263 HA VAL 40 HA VAL 40 12.015 5.177 -7.642 264 HB VAL 40 HB VAL 40 10.454 5.358 -5.113 265 1HG1 VAL 40 1HG1 VAL 40 11.758 7.550 -6.778 266 2HG1 VAL 40 2HG1 VAL 40 10.562 7.819 -5.489 267 3HG1 VAL 40 3HG1 VAL 40 12.127 7.107 -5.097 268 1HG2 VAL 40 2HG2 VAL 40 9.879 6.052 -8.022 269 2HG2 VAL 40 3HG2 VAL 40 8.969 4.944 -6.974 270 3HG2 VAL 40 1HG2 VAL 40 8.946 6.699 -6.673 Start of MODEL 17 Raw file had 270 H/Q atoms Start of MODEL 17 1 1H ASP 1 3HN ASP 1 -10.047 1.959 9.260 2 2H ASP 1 1HN ASP 1 -11.131 2.122 8.014 3 3H ASP 1 2HN ASP 1 -10.188 0.792 8.124 4 HA ASP 1 HA ASP 1 -9.203 2.057 6.448 5 1HB ASP 1 2HB ASP 1 -8.578 4.361 6.650 6 2HB ASP 1 3HB ASP 1 -10.279 4.228 6.996 7 H ALA 2 HN ALA 2 -6.991 2.930 6.412 8 HA ALA 2 HA ALA 2 -5.002 2.981 8.324 9 1HB ALA 2 3HB ALA 2 -5.688 0.207 7.311 10 2HB ALA 2 1HB ALA 2 -4.084 0.657 7.961 11 3HB ALA 2 2HB ALA 2 -5.506 0.721 9.019 12 H CYS 3 HN CYS 3 -5.993 1.549 5.258 13 HA CYS 3 HA CYS 3 -4.041 0.780 3.908 14 1HB CYS 3 2HB CYS 3 -6.229 2.631 2.986 15 2HB CYS 3 3HB CYS 3 -5.003 2.141 1.819 16 H GLU 4 HN GLU 4 -4.566 4.376 3.439 17 HA GLU 4 HA GLU 4 -2.081 4.650 2.139 18 1HB GLU 4 2HB GLU 4 -3.511 6.836 3.687 19 2HB GLU 4 3HB GLU 4 -2.334 7.010 2.381 20 1HG GLU 4 2HG GLU 4 -4.162 7.156 1.054 21 2HG GLU 4 3HG GLU 4 -4.189 5.403 1.127 22 H GLN 5 HN GLN 5 -2.864 4.957 5.608 23 HA GLN 5 HA GLN 5 -0.326 5.867 6.459 24 1HB GLN 5 2HB GLN 5 -2.565 5.649 7.809 25 2HB GLN 5 3HB GLN 5 -1.991 4.010 8.169 26 1HG GLN 5 2HG GLN 5 0.198 5.073 8.941 27 2HG GLN 5 3HG GLN 5 -0.564 6.648 8.693 28 1HE2 GLN 5 2HE2 GLN 5 -1.641 4.261 11.900 29 2HE2 GLN 5 1HE2 GLN 5 -0.919 3.533 10.492 30 H ALA 6 HN ALA 6 -1.580 2.582 5.756 31 HA ALA 6 HA ALA 6 0.677 1.081 6.691 32 1HB ALA 6 3HB ALA 6 -1.563 0.165 5.765 33 2HB ALA 6 1HB ALA 6 -0.864 0.396 4.150 34 3HB ALA 6 2HB ALA 6 -0.075 -0.669 5.266 35 H ALA 7 HN ALA 7 -0.149 2.504 3.513 36 HA ALA 7 HA ALA 7 2.298 1.700 2.364 37 1HB ALA 7 1HB ALA 7 0.273 3.728 1.397 38 2HB ALA 7 2HB ALA 7 1.637 3.081 0.435 39 3HB ALA 7 3HB ALA 7 0.389 2.001 1.006 40 H ILE 8 HN ILE 8 1.514 4.581 4.127 41 HA ILE 8 HA ILE 8 3.832 6.088 3.540 42 HB ILE 8 HB ILE 8 1.740 5.974 5.603 43 1HG1 ILE 8 2HG1 ILE 8 2.281 8.497 5.570 44 2HG1 ILE 8 3HG1 ILE 8 3.353 8.139 4.221 45 1HG2 ILE 8 2HG2 ILE 8 4.421 6.960 6.526 46 2HG2 ILE 8 3HG2 ILE 8 2.850 7.206 7.324 47 3HG2 ILE 8 1HG2 ILE 8 3.501 5.567 7.171 48 1HD1 ILE 8 1HD1 ILE 8 1.403 7.104 3.013 49 2HD1 ILE 8 2HD1 ILE 8 0.365 7.533 4.398 50 3HD1 ILE 8 3HD1 ILE 8 1.126 8.809 3.437 51 H GLN 9 HN GLN 9 3.401 3.168 5.621 52 HA GLN 9 HA GLN 9 6.078 3.424 6.683 53 1HB GLN 9 2HB GLN 9 4.199 2.155 7.775 54 2HB GLN 9 3HB GLN 9 4.457 0.885 6.592 55 1HG GLN 9 2HG GLN 9 7.025 1.673 7.799 56 2HG GLN 9 3HG GLN 9 5.858 1.371 9.053 57 1HE2 GLN 9 2HE2 GLN 9 7.537 -1.749 7.086 58 2HE2 GLN 9 1HE2 GLN 9 7.942 -0.059 6.743 59 H CYS 10 HN CYS 10 4.970 2.596 3.511 60 HA CYS 10 HA CYS 10 6.179 2.224 1.706 61 1HB CYS 10 2HB CYS 10 7.954 3.455 3.288 62 2HB CYS 10 3HB CYS 10 8.779 1.907 3.226 63 H VAL 11 HN VAL 11 4.794 0.191 2.607 64 HA VAL 11 HA VAL 11 6.442 -2.240 2.259 65 HB VAL 11 HB VAL 11 4.381 -2.802 4.067 66 1HG1 VAL 11 1HG1 VAL 11 6.503 -4.051 3.777 67 2HG1 VAL 11 2HG1 VAL 11 7.384 -2.686 4.503 68 3HG1 VAL 11 3HG1 VAL 11 6.196 -3.598 5.464 69 1HG2 VAL 11 1HG2 VAL 11 4.384 -0.463 4.678 70 2HG2 VAL 11 2HG2 VAL 11 4.991 -1.541 5.958 71 3HG2 VAL 11 3HG2 VAL 11 6.150 -0.593 4.987 72 H GLU 12 HN GLU 12 5.620 -3.137 0.404 73 HA GLU 12 HA GLU 12 2.876 -3.133 -0.507 74 1HB GLU 12 2HB GLU 12 5.149 -5.168 -0.705 75 2HB GLU 12 3HB GLU 12 3.526 -5.492 -1.305 76 1HG GLU 12 2HG GLU 12 3.681 -3.585 -2.864 77 2HG GLU 12 3HG GLU 12 5.341 -3.274 -2.317 78 H SER 13 HN SER 13 4.775 -5.177 1.562 79 HA SER 13 HA SER 13 2.781 -7.004 2.203 80 1HB SER 13 2HB SER 13 5.490 -6.821 2.680 81 2HB SER 13 3HB SER 13 4.916 -6.364 4.281 82 HG SER 13 HG SER 13 4.696 -8.797 2.876 83 H ALA 14 HN ALA 14 2.937 -3.803 3.316 84 HA ALA 14 HA ALA 14 1.359 -4.376 5.749 85 1HB ALA 14 2HB ALA 14 2.935 -2.465 5.728 86 2HB ALA 14 3HB ALA 14 1.950 -1.689 4.465 87 3HB ALA 14 1HB ALA 14 1.277 -2.053 6.083 88 H CYS 15 HN CYS 15 1.034 -2.977 2.370 89 HA CYS 15 HA CYS 15 -1.756 -2.442 2.627 90 1HB CYS 15 2HB CYS 15 -0.100 -3.246 0.163 91 2HB CYS 15 3HB CYS 15 -1.729 -2.571 0.138 92 H GLU 16 HN GLU 16 0.028 -5.261 1.389 93 HA GLU 16 HA GLU 16 -2.088 -6.858 0.523 94 1HB GLU 16 2HB GLU 16 0.508 -7.063 0.309 95 2HB GLU 16 3HB GLU 16 0.412 -7.864 1.880 96 1HG GLU 16 2HG GLU 16 -1.528 -9.168 0.303 97 2HG GLU 16 3HG GLU 16 -0.240 -8.848 -0.852 98 H SER 17 HN SER 17 -1.204 -6.020 3.794 99 HA SER 17 HA SER 17 -2.800 -8.240 4.940 100 1HB SER 17 2HB SER 17 -0.159 -7.865 5.332 101 2HB SER 17 3HB SER 17 -0.741 -6.661 6.487 102 HG SER 17 HG SER 17 -1.927 -8.346 7.493 103 H LEU 18 HN LEU 18 -3.466 -5.294 3.986 104 HA LEU 18 HA LEU 18 -4.768 -4.453 6.519 105 1HB LEU 18 2HB LEU 18 -2.345 -3.775 6.439 106 2HB LEU 18 3HB LEU 18 -2.711 -2.767 5.021 107 HG LEU 18 HG LEU 18 -3.663 -1.157 6.239 108 1HD1 LEU 18 1HD1 LEU 18 -4.308 -3.275 8.370 109 2HD1 LEU 18 2HD1 LEU 18 -4.458 -1.559 8.721 110 3HD1 LEU 18 3HD1 LEU 18 -5.471 -2.277 7.462 111 1HD2 LEU 18 2HD2 LEU 18 -1.251 -1.692 6.991 112 2HD2 LEU 18 3HD2 LEU 18 -2.185 -0.746 8.173 113 3HD2 LEU 18 1HD2 LEU 18 -1.955 -2.492 8.392 114 H CYS 19 HN CYS 19 -4.336 -4.067 3.059 115 HA CYS 19 HA CYS 19 -6.974 -2.725 2.887 116 1HB CYS 19 2HB CYS 19 -4.877 -3.035 0.771 117 2HB CYS 19 3HB CYS 19 -6.473 -2.234 0.621 118 H THR 20 HN THR 20 -8.460 -3.974 1.660 119 HA THR 20 HA THR 20 -8.150 -6.725 1.944 120 HB THR 20 HB THR 20 -10.377 -5.318 0.392 121 HG1 THR 20 1HG THR 20 -10.139 -4.159 2.216 122 1HG2 THR 20 3HG2 THR 20 -10.102 -7.832 2.095 123 2HG2 THR 20 1HG2 THR 20 -11.646 -7.196 1.469 124 3HG2 THR 20 2HG2 THR 20 -10.381 -7.741 0.346 125 H GLU 21 HN GLU 21 -9.103 -5.161 -1.084 126 HA GLU 21 HA GLU 21 -7.365 -5.485 -2.977 127 1HB GLU 21 2HB GLU 21 -6.941 -7.863 -2.451 128 2HB GLU 21 3HB GLU 21 -8.668 -8.225 -2.618 129 1HG GLU 21 2HG GLU 21 -7.170 -8.930 -4.512 130 2HG GLU 21 3HG GLU 21 -8.460 -7.848 -5.020 131 H GLY 22 HN GLY 22 -8.396 -4.332 -4.504 132 1HA GLY 22 1HA GLY 22 -10.245 -4.098 -6.086 133 2HA GLY 22 2HA GLY 22 -11.380 -4.495 -4.786 134 H GLU 23 HN GLU 23 -8.810 -2.266 -5.606 135 HA GLU 23 HA GLU 23 -8.769 -0.012 -5.803 136 1HB GLU 23 2HB GLU 23 -11.126 0.395 -5.904 137 2HB GLU 23 3HB GLU 23 -11.287 0.184 -4.149 138 1HG GLU 23 2HG GLU 23 -9.671 2.132 -3.866 139 2HG GLU 23 3HG GLU 23 -9.673 2.316 -5.613 140 H ASP 24 HN ASP 24 -9.712 -1.470 -2.765 141 HA ASP 24 HA ASP 24 -8.576 0.293 -0.947 142 1HB ASP 24 2HB ASP 24 -10.025 -1.937 -0.693 143 2HB ASP 24 3HB ASP 24 -8.541 -2.787 -0.620 144 NH1 ARG 25 NH2 ARG 25 -4.288 -8.805 -2.094 145 NH2 ARG 25 NH1 ARG 25 -4.462 -9.078 0.205 146 H ARG 25 HN ARG 25 -7.181 -2.719 -2.203 147 HA ARG 25 HA ARG 25 -4.559 -2.101 -1.249 148 1HB ARG 25 2HB ARG 25 -5.533 -4.047 -3.362 149 2HB ARG 25 3HB ARG 25 -3.808 -3.748 -3.103 150 1HG ARG 25 2HG ARG 25 -3.972 -4.324 -0.736 151 2HG ARG 25 3HG ARG 25 -5.742 -4.552 -0.900 152 1HD ARG 25 2HD ARG 25 -5.314 -6.299 -2.555 153 2HD ARG 25 3HD ARG 25 -3.562 -6.135 -2.338 154 HE ARG 25 HE ARG 25 -5.017 -6.622 0.156 155 1HH1 ARG 25 2HH2 ARG 25 -4.412 -8.219 -2.917 156 2HH1 ARG 25 1HH2 ARG 25 -4.331 -9.815 -2.221 157 1HH2 ARG 25 2HH1 ARG 25 -4.826 -8.723 1.096 158 2HH2 ARG 25 1HH1 ARG 25 -4.085 -10.025 0.192 159 H THR 26 HN THR 26 -6.006 -1.828 -4.582 160 HA THR 26 HA THR 26 -4.007 -0.811 -6.001 161 HB THR 26 HB THR 26 -6.739 0.501 -5.896 162 HG1 THR 26 1HG THR 26 -5.793 -1.517 -7.646 163 1HG2 THR 26 2HG2 THR 26 -4.567 0.636 -7.936 164 2HG2 THR 26 3HG2 THR 26 -6.281 0.912 -8.349 165 3HG2 THR 26 1HG2 THR 26 -5.466 1.955 -7.173 166 H GLY 27 HN GLY 27 -5.895 1.445 -3.804 167 1HA GLY 27 1HA GLY 27 -4.375 3.739 -4.578 168 2HA GLY 27 2HA GLY 27 -5.292 3.484 -3.071 169 H CYS 28 HN CYS 28 -4.077 1.549 -1.823 170 HA CYS 28 HA CYS 28 -1.886 2.731 -0.442 171 1HB CYS 28 2HB CYS 28 -3.568 1.159 0.378 172 2HB CYS 28 3HB CYS 28 -2.894 -0.154 -0.566 173 OH TYR 29 OH TYR 29 1.710 -6.569 -2.882 174 H TYR 29 HN TYR 29 -2.107 0.190 -2.852 175 HA TYR 29 HA TYR 29 0.620 -0.718 -2.590 176 1HB TYR 29 2HB TYR 29 -1.811 -1.708 -3.710 177 2HB TYR 29 3HB TYR 29 -0.792 -1.420 -5.099 178 HD1 TYR 29 HD2 TYR 29 -1.368 -3.338 -2.064 179 HD2 TYR 29 HD1 TYR 29 1.233 -2.848 -5.466 180 HE1 TYR 29 HE2 TYR 29 -0.287 -5.503 -1.532 181 HE2 TYR 29 HE1 TYR 29 2.259 -5.042 -4.974 182 HH TYR 29 HH TYR 29 2.606 -6.553 -3.267 183 H MET 30 HN MET 30 -1.239 1.034 -5.100 184 HA MET 30 HA MET 30 0.761 1.720 -6.922 185 1HB MET 30 2HB MET 30 -1.720 3.207 -6.020 186 2HB MET 30 3HB MET 30 -0.713 3.730 -7.364 187 1HG MET 30 2HG MET 30 -1.848 0.915 -7.273 188 2HG MET 30 3HG MET 30 -2.752 2.278 -7.929 189 1HE MET 30 1HE MET 30 -2.248 3.461 -10.093 190 2HE MET 30 2HE MET 30 -0.614 3.951 -9.603 191 3HE MET 30 3HE MET 30 -0.867 3.142 -11.163 192 OH TYR 31 OH TYR 31 2.333 9.172 1.146 193 H TYR 31 HN TYR 31 -0.144 3.271 -3.824 194 HA TYR 31 HA TYR 31 1.549 5.513 -4.080 195 1HB TYR 31 2HB TYR 31 -0.216 5.138 -2.310 196 2HB TYR 31 3HB TYR 31 0.877 4.047 -1.494 197 HD1 TYR 31 HD2 TYR 31 0.219 7.518 -2.458 198 HD2 TYR 31 HD1 TYR 31 2.874 4.906 -0.285 199 HE1 TYR 31 HE2 TYR 31 0.924 9.410 -1.041 200 HE2 TYR 31 HE1 TYR 31 3.531 6.793 1.180 201 HH TYR 31 HH TYR 31 3.249 9.474 1.242 202 H ILE 32 HN ILE 32 2.303 2.529 -2.203 203 HA ILE 32 HA ILE 32 5.078 3.045 -1.733 204 HB ILE 32 HB ILE 32 3.365 0.569 -2.092 205 1HG1 ILE 32 2HG1 ILE 32 5.015 1.153 0.321 206 2HG1 ILE 32 3HG1 ILE 32 3.686 2.280 0.032 207 1HG2 ILE 32 2HG2 ILE 32 6.339 0.514 -1.438 208 2HG2 ILE 32 3HG2 ILE 32 5.220 -0.835 -1.239 209 3HG2 ILE 32 1HG2 ILE 32 5.565 -0.228 -2.854 210 1HD1 ILE 32 3HD1 ILE 32 3.255 -0.710 -0.129 211 2HD1 ILE 32 1HD1 ILE 32 3.209 0.155 1.414 212 3HD1 ILE 32 2HD1 ILE 32 2.085 0.602 0.104 213 OH TYR 33 OH TYR 33 4.086 -1.859 -11.614 214 H TYR 33 HN TYR 33 3.433 1.438 -4.368 215 HA TYR 33 HA TYR 33 5.600 0.567 -5.830 216 1HB TYR 33 2HB TYR 33 3.231 -0.089 -6.024 217 2HB TYR 33 3HB TYR 33 2.877 1.519 -6.675 218 HD1 TYR 33 HD2 TYR 33 5.588 -0.985 -7.437 219 HD2 TYR 33 HD1 TYR 33 1.951 0.915 -8.770 220 HE1 TYR 33 HE2 TYR 33 5.715 -2.229 -9.554 221 HE2 TYR 33 HE1 TYR 33 2.055 -0.380 -10.868 222 HH TYR 33 HH TYR 33 5.005 -1.725 -11.892 223 H SER 34 HN SER 34 4.344 3.871 -5.574 224 HA SER 34 HA SER 34 6.404 4.775 -7.555 225 1HB SER 34 2HB SER 34 3.943 6.127 -6.404 226 2HB SER 34 3HB SER 34 5.073 6.836 -7.578 227 HG SER 34 HG SER 34 3.114 5.696 -8.419 228 H ASN 35 HN ASN 35 5.715 4.672 -4.154 229 HA ASN 35 HA ASN 35 7.315 7.124 -3.572 230 1HB ASN 35 2HB ASN 35 5.330 5.469 -1.954 231 2HB ASN 35 3HB ASN 35 6.447 6.571 -1.181 232 1HD2 ASN 35 2HD2 ASN 35 3.480 8.269 -3.424 233 2HD2 ASN 35 1HD2 ASN 35 3.898 6.569 -3.725 234 H CYS 36 HN CYS 36 7.736 3.706 -3.554 235 HA CYS 36 HA CYS 36 9.830 3.845 -1.434 236 1HB CYS 36 2HB CYS 36 7.560 2.338 -1.476 237 2HB CYS 36 3HB CYS 36 8.694 1.266 -2.337 238 HA PRO 37 HA PRO 37 12.590 2.574 -4.752 239 1HB PRO 37 2HB PRO 37 14.492 1.072 -3.413 240 2HB PRO 37 3HB PRO 37 14.403 2.857 -3.365 241 1HG PRO 37 2HG PRO 37 13.292 0.886 -1.361 242 2HG PRO 37 3HG PRO 37 14.258 2.352 -1.035 243 1HD PRO 37 2HD PRO 37 11.566 2.330 -0.835 244 2HD PRO 37 3HD PRO 37 12.389 3.779 -1.451 245 HA PRO 38 HA PRO 38 14.198 0.833 -5.840 246 1HB PRO 38 2HB PRO 38 14.045 -0.684 -8.087 247 2HB PRO 38 3HB PRO 38 14.520 -1.390 -6.527 248 1HG PRO 38 2HG PRO 38 11.746 -1.407 -7.747 249 2HG PRO 38 3HG PRO 38 12.682 -2.804 -7.144 250 1HD PRO 38 2HD PRO 38 10.851 -1.524 -5.572 251 2HD PRO 38 3HD PRO 38 12.365 -2.152 -4.887 252 OH TYR 39 OH TYR 39 8.131 -3.096 -6.497 253 H TYR 39 HN TYR 39 10.945 1.503 -6.140 254 HA TYR 39 HA TYR 39 10.842 2.261 -8.924 255 1HB TYR 39 2HB TYR 39 8.838 2.987 -6.783 256 2HB TYR 39 3HB TYR 39 8.602 2.733 -8.502 257 HD1 TYR 39 HD1 TYR 39 9.475 0.221 -9.284 258 HD2 TYR 39 HD2 TYR 39 8.134 1.278 -5.324 259 HE1 TYR 39 HE1 TYR 39 9.075 -2.159 -8.776 260 HE2 TYR 39 HE2 TYR 39 7.714 -1.108 -4.834 261 HH TYR 39 HH TYR 39 8.357 -3.663 -7.251 262 H VAL 40 HN VAL 40 10.640 4.027 -5.800 263 HA VAL 40 HA VAL 40 10.825 6.604 -7.039 264 HB VAL 40 HB VAL 40 9.813 5.909 -4.755 265 1HG1 VAL 40 3HG1 VAL 40 12.040 5.000 -3.852 266 2HG1 VAL 40 1HG1 VAL 40 12.577 6.692 -3.766 267 3HG1 VAL 40 2HG1 VAL 40 11.207 6.157 -2.799 268 1HG2 VAL 40 1HG2 VAL 40 11.472 8.430 -5.080 269 2HG2 VAL 40 2HG2 VAL 40 9.795 8.175 -5.628 270 3HG2 VAL 40 3HG2 VAL 40 10.167 8.194 -3.891 Start of MODEL 18 Raw file had 270 H/Q atoms Start of MODEL 18 1 1H ASP 1 1HN ASP 1 -9.121 4.467 9.811 2 2H ASP 1 2HN ASP 1 -8.210 5.706 9.194 3 3H ASP 1 3HN ASP 1 -9.778 5.459 8.669 4 HA ASP 1 HA ASP 1 -9.150 3.351 7.777 5 1HB ASP 1 2HB ASP 1 -8.895 5.353 6.355 6 2HB ASP 1 3HB ASP 1 -7.183 5.227 6.775 7 H ALA 2 HN ALA 2 -6.754 2.524 6.862 8 HA ALA 2 HA ALA 2 -4.637 2.519 8.752 9 1HB ALA 2 3HB ALA 2 -6.114 0.770 9.854 10 2HB ALA 2 1HB ALA 2 -5.929 -0.207 8.373 11 3HB ALA 2 2HB ALA 2 -4.503 0.235 9.319 12 H CYS 3 HN CYS 3 -6.262 0.771 6.086 13 HA CYS 3 HA CYS 3 -4.287 -0.233 4.510 14 1HB CYS 3 2HB CYS 3 -6.642 -0.142 3.870 15 2HB CYS 3 3HB CYS 3 -6.586 1.580 3.642 16 H GLU 4 HN GLU 4 -5.315 3.181 4.201 17 HA GLU 4 HA GLU 4 -2.970 3.781 2.594 18 1HB GLU 4 2HB GLU 4 -3.435 6.160 2.924 19 2HB GLU 4 3HB GLU 4 -4.763 5.204 2.260 20 1HG GLU 4 2HG GLU 4 -6.122 5.491 4.093 21 2HG GLU 4 3HG GLU 4 -4.777 5.631 5.228 22 H GLN 5 HN GLN 5 -3.303 3.615 6.060 23 HA GLN 5 HA GLN 5 -0.923 5.130 6.731 24 1HB GLN 5 2HB GLN 5 -2.949 4.225 8.246 25 2HB GLN 5 3HB GLN 5 -1.850 2.854 8.440 26 1HG GLN 5 2HG GLN 5 -1.439 4.347 10.235 27 2HG GLN 5 3HG GLN 5 -0.051 4.482 9.143 28 1HE2 GLN 5 2HE2 GLN 5 -0.537 8.018 9.568 29 2HE2 GLN 5 1HE2 GLN 5 0.496 6.652 9.882 30 H ALA 6 HN ALA 6 -1.704 1.797 5.850 31 HA ALA 6 HA ALA 6 0.791 0.562 6.195 32 1HB ALA 6 1HB ALA 6 -1.677 -0.197 5.200 33 2HB ALA 6 2HB ALA 6 -0.707 -0.152 3.720 34 3HB ALA 6 3HB ALA 6 -0.221 -1.146 5.085 35 H ALA 7 HN ALA 7 -0.505 2.406 3.401 36 HA ALA 7 HA ALA 7 1.912 2.114 1.878 37 1HB ALA 7 2HB ALA 7 -0.600 3.652 1.516 38 2HB ALA 7 3HB ALA 7 0.857 4.161 0.612 39 3HB ALA 7 1HB ALA 7 0.276 2.513 0.455 40 H ILE 8 HN ILE 8 0.789 4.629 4.007 41 HA ILE 8 HA ILE 8 2.960 6.432 3.791 42 HB ILE 8 HB ILE 8 0.829 5.820 5.678 43 1HG1 ILE 8 2HG1 ILE 8 1.044 8.189 6.266 44 2HG1 ILE 8 3HG1 ILE 8 2.519 8.300 5.276 45 1HG2 ILE 8 2HG2 ILE 8 3.449 6.519 6.989 46 2HG2 ILE 8 3HG2 ILE 8 1.826 6.612 7.739 47 3HG2 ILE 8 1HG2 ILE 8 2.493 5.051 7.274 48 1HD1 ILE 8 1HD1 ILE 8 -0.191 7.360 4.265 49 2HD1 ILE 8 2HD1 ILE 8 0.402 9.032 4.149 50 3HD1 ILE 8 3HD1 ILE 8 1.241 7.720 3.279 51 H GLN 9 HN GLN 9 2.771 3.302 5.514 52 HA GLN 9 HA GLN 9 5.362 3.603 6.631 53 1HB GLN 9 2HB GLN 9 3.513 2.111 7.468 54 2HB GLN 9 3HB GLN 9 3.869 1.003 6.205 55 1HG GLN 9 2HG GLN 9 4.816 0.512 8.429 56 2HG GLN 9 3HG GLN 9 6.048 0.545 7.141 57 1HE2 GLN 9 2HE2 GLN 9 7.913 3.218 8.524 58 2HE2 GLN 9 1HE2 GLN 9 7.541 2.338 7.050 59 H CYS 10 HN CYS 10 4.511 2.911 3.379 60 HA CYS 10 HA CYS 10 5.767 2.603 1.571 61 1HB CYS 10 2HB CYS 10 7.372 4.071 2.999 62 2HB CYS 10 3HB CYS 10 8.339 2.612 3.180 63 H VAL 11 HN VAL 11 4.575 0.389 2.588 64 HA VAL 11 HA VAL 11 6.505 -1.793 2.087 65 HB VAL 11 HB VAL 11 4.648 -2.655 4.032 66 1HG1 VAL 11 3HG1 VAL 11 6.808 -3.712 3.570 67 2HG1 VAL 11 1HG1 VAL 11 7.652 -2.269 4.167 68 3HG1 VAL 11 2HG1 VAL 11 6.680 -3.255 5.278 69 1HG2 VAL 11 2HG2 VAL 11 4.559 -0.318 4.740 70 2HG2 VAL 11 3HG2 VAL 11 5.339 -1.372 5.959 71 3HG2 VAL 11 1HG2 VAL 11 6.350 -0.335 4.926 72 H GLU 12 HN GLU 12 5.625 -2.856 0.297 73 HA GLU 12 HA GLU 12 2.838 -2.864 -0.408 74 1HB GLU 12 2HB GLU 12 5.057 -4.855 -0.985 75 2HB GLU 12 3HB GLU 12 3.395 -5.003 -1.589 76 1HG GLU 12 2HG GLU 12 3.555 -3.092 -2.958 77 2HG GLU 12 3HG GLU 12 5.026 -2.527 -2.161 78 H SER 13 HN SER 13 4.844 -5.089 1.381 79 HA SER 13 HA SER 13 2.531 -6.459 2.470 80 1HB SER 13 2HB SER 13 5.441 -6.725 3.338 81 2HB SER 13 3HB SER 13 4.109 -7.808 3.770 82 HG SER 13 HG SER 13 5.273 -7.332 1.237 83 H ALA 14 HN ALA 14 2.366 -3.753 2.926 84 HA ALA 14 HA ALA 14 1.583 -4.079 5.754 85 1HB ALA 14 1HB ALA 14 3.190 -2.190 5.680 86 2HB ALA 14 2HB ALA 14 2.166 -1.384 4.462 87 3HB ALA 14 3HB ALA 14 1.569 -1.718 6.112 88 H CYS 15 HN CYS 15 0.988 -2.358 2.531 89 HA CYS 15 HA CYS 15 -1.828 -2.112 2.870 90 1HB CYS 15 2HB CYS 15 -0.189 -2.846 0.343 91 2HB CYS 15 3HB CYS 15 -1.817 -2.185 0.337 92 H GLU 16 HN GLU 16 0.117 -4.882 1.589 93 HA GLU 16 HA GLU 16 -2.118 -6.187 0.580 94 1HB GLU 16 2HB GLU 16 -0.699 -7.887 -0.011 95 2HB GLU 16 3HB GLU 16 0.421 -6.581 0.233 96 1HG GLU 16 2HG GLU 16 1.536 -8.239 1.270 97 2HG GLU 16 3HG GLU 16 0.647 -7.680 2.688 98 H SER 17 HN SER 17 -0.658 -6.382 3.790 99 HA SER 17 HA SER 17 -2.528 -8.339 4.850 100 1HB SER 17 2HB SER 17 -1.174 -7.594 6.974 101 2HB SER 17 3HB SER 17 -0.370 -8.505 5.691 102 HG SER 17 HG SER 17 -0.389 -5.672 5.638 103 H LEU 18 HN LEU 18 -2.950 -5.048 4.204 104 HA LEU 18 HA LEU 18 -4.521 -4.558 6.697 105 1HB LEU 18 2HB LEU 18 -2.118 -3.821 6.776 106 2HB LEU 18 3HB LEU 18 -2.454 -2.750 5.392 107 HG LEU 18 HG LEU 18 -3.787 -1.328 6.612 108 1HD1 LEU 18 2HD1 LEU 18 -3.777 -3.554 8.739 109 2HD1 LEU 18 3HD1 LEU 18 -4.191 -1.909 9.187 110 3HD1 LEU 18 1HD1 LEU 18 -5.198 -2.769 8.020 111 1HD2 LEU 18 3HD2 LEU 18 -1.311 -1.222 7.069 112 2HD2 LEU 18 1HD2 LEU 18 -2.279 -0.611 8.415 113 3HD2 LEU 18 2HD2 LEU 18 -1.551 -2.238 8.469 114 H CYS 19 HN CYS 19 -4.325 -4.215 3.316 115 HA CYS 19 HA CYS 19 -6.767 -2.562 3.213 116 1HB CYS 19 2HB CYS 19 -4.857 -3.333 0.967 117 2HB CYS 19 3HB CYS 19 -6.293 -2.296 0.771 118 H THR 20 HN THR 20 -8.455 -3.749 1.843 119 HA THR 20 HA THR 20 -8.141 -6.686 1.976 120 HB THR 20 HB THR 20 -10.361 -5.019 0.723 121 HG1 THR 20 1HG THR 20 -10.491 -4.938 2.911 122 1HG2 THR 20 2HG2 THR 20 -10.024 -8.035 1.148 123 2HG2 THR 20 3HG2 THR 20 -11.540 -7.226 0.699 124 3HG2 THR 20 1HG2 THR 20 -10.180 -7.227 -0.423 125 H GLU 21 HN GLU 21 -9.214 -5.087 -0.985 126 HA GLU 21 HA GLU 21 -6.983 -4.995 -2.594 127 1HB GLU 21 2HB GLU 21 -6.707 -7.454 -2.356 128 2HB GLU 21 3HB GLU 21 -8.407 -7.687 -2.793 129 1HG GLU 21 2HG GLU 21 -7.877 -6.795 -5.047 130 2HG GLU 21 3HG GLU 21 -6.220 -6.456 -4.547 131 H GLY 22 HN GLY 22 -7.672 -4.294 -4.731 132 1HA GLY 22 1HA GLY 22 -9.136 -3.879 -6.391 133 2HA GLY 22 2HA GLY 22 -10.482 -4.609 -5.487 134 H GLU 23 HN GLU 23 -8.286 -1.970 -5.682 135 HA GLU 23 HA GLU 23 -8.664 0.269 -5.837 136 1HB GLU 23 2HB GLU 23 -10.579 1.377 -5.495 137 2HB GLU 23 3HB GLU 23 -11.238 -0.237 -5.728 138 1HG GLU 23 2HG GLU 23 -11.201 -0.374 -3.100 139 2HG GLU 23 3HG GLU 23 -10.878 1.349 -3.158 140 H ASP 24 HN ASP 24 -9.354 -1.463 -2.846 141 HA ASP 24 HA ASP 24 -8.412 0.539 -1.092 142 1HB ASP 24 2HB ASP 24 -9.799 -1.628 -0.527 143 2HB ASP 24 3HB ASP 24 -8.321 -2.488 -0.493 144 NH1 ARG 25 NH2 ARG 25 -2.548 -8.277 -2.080 145 NH2 ARG 25 NH1 ARG 25 -3.217 -8.763 0.074 146 H ARG 25 HN ARG 25 -6.949 -2.593 -1.940 147 HA ARG 25 HA ARG 25 -4.355 -1.989 -1.055 148 1HB ARG 25 2HB ARG 25 -5.280 -3.788 -3.351 149 2HB ARG 25 3HB ARG 25 -3.576 -3.493 -3.036 150 1HG ARG 25 2HG ARG 25 -3.755 -4.269 -0.731 151 2HG ARG 25 3HG ARG 25 -5.474 -4.636 -0.972 152 1HD ARG 25 2HD ARG 25 -4.730 -6.191 -2.885 153 2HD ARG 25 3HD ARG 25 -3.064 -5.784 -2.449 154 HE ARG 25 HE ARG 25 -4.802 -6.789 -0.292 155 1HH1 ARG 25 2HH2 ARG 25 -2.715 -7.789 -2.962 156 2HH1 ARG 25 1HH2 ARG 25 -1.679 -8.810 -2.030 157 1HH2 ARG 25 2HH1 ARG 25 -3.728 -8.496 0.909 158 2HH2 ARG 25 1HH1 ARG 25 -2.460 -9.431 0.211 159 H THR 26 HN THR 26 -5.925 -1.588 -4.361 160 HA THR 26 HA THR 26 -3.733 -0.866 -5.684 161 HB THR 26 HB THR 26 -6.352 0.500 -6.287 162 HG1 THR 26 1HG THR 26 -6.054 -2.256 -6.735 163 1HG2 THR 26 1HG2 THR 26 -4.270 -1.099 -7.883 164 2HG2 THR 26 2HG2 THR 26 -5.786 -0.506 -8.567 165 3HG2 THR 26 3HG2 THR 26 -4.577 0.645 -7.963 166 H GLY 27 HN GLY 27 -5.922 1.578 -4.123 167 1HA GLY 27 1HA GLY 27 -4.351 3.830 -4.875 168 2HA GLY 27 2HA GLY 27 -5.477 3.761 -3.510 169 H CYS 28 HN CYS 28 -3.923 1.492 -2.266 170 HA CYS 28 HA CYS 28 -1.997 3.091 -0.730 171 1HB CYS 28 2HB CYS 28 -3.601 1.572 0.249 172 2HB CYS 28 3HB CYS 28 -2.938 0.179 -0.582 173 OH TYR 29 OH TYR 29 1.661 -6.605 -3.640 174 H TYR 29 HN TYR 29 -1.830 0.001 -2.407 175 HA TYR 29 HA TYR 29 0.845 -0.495 -2.528 176 1HB TYR 29 2HB TYR 29 -1.534 -1.603 -3.547 177 2HB TYR 29 3HB TYR 29 -0.684 -1.179 -4.994 178 HD1 TYR 29 HD1 TYR 29 1.469 -2.462 -5.547 179 HD2 TYR 29 HD2 TYR 29 -0.894 -3.251 -2.024 180 HE1 TYR 29 HE1 TYR 29 2.376 -4.773 -5.432 181 HE2 TYR 29 HE2 TYR 29 -0.017 -5.557 -1.943 182 HH TYR 29 HH TYR 29 2.402 -6.771 -4.245 183 H MET 30 HN MET 30 -1.147 1.281 -4.981 184 HA MET 30 HA MET 30 0.833 1.829 -6.842 185 1HB MET 30 2HB MET 30 -1.632 3.412 -6.110 186 2HB MET 30 3HB MET 30 -0.503 3.914 -7.367 187 1HG MET 30 2HG MET 30 -0.798 1.493 -8.347 188 2HG MET 30 3HG MET 30 -2.254 1.459 -7.398 189 1HE MET 30 2HE MET 30 -4.104 3.480 -7.598 190 2HE MET 30 3HE MET 30 -2.869 4.763 -7.729 191 3HE MET 30 1HE MET 30 -4.127 4.606 -8.977 192 OH TYR 31 OH TYR 31 5.188 8.547 0.455 193 H TYR 31 HN TYR 31 0.333 3.480 -3.710 194 HA TYR 31 HA TYR 31 2.097 5.696 -4.380 195 1HB TYR 31 2HB TYR 31 0.485 5.954 -2.557 196 2HB TYR 31 3HB TYR 31 1.103 4.549 -1.721 197 HD1 TYR 31 HD2 TYR 31 1.725 8.109 -2.456 198 HD2 TYR 31 HD1 TYR 31 3.156 4.602 -0.411 199 HE1 TYR 31 HE2 TYR 31 3.324 9.501 -1.179 200 HE2 TYR 31 HE1 TYR 31 4.836 5.969 0.764 201 HH TYR 31 HH TYR 31 5.013 9.495 0.519 202 H ILE 32 HN ILE 32 2.613 2.807 -2.313 203 HA ILE 32 HA ILE 32 5.386 3.066 -1.948 204 HB ILE 32 HB ILE 32 3.616 0.624 -2.337 205 1HG1 ILE 32 2HG1 ILE 32 4.854 1.272 0.268 206 2HG1 ILE 32 3HG1 ILE 32 3.610 2.422 -0.233 207 1HG2 ILE 32 1HG2 ILE 32 6.466 0.651 -1.268 208 2HG2 ILE 32 2HG2 ILE 32 5.353 -0.678 -1.125 209 3HG2 ILE 32 3HG2 ILE 32 5.899 -0.179 -2.735 210 1HD1 ILE 32 1HD1 ILE 32 3.170 -0.567 -0.332 211 2HD1 ILE 32 2HD1 ILE 32 2.848 0.397 1.119 212 3HD1 ILE 32 3HD1 ILE 32 1.990 0.762 -0.411 213 OH TYR 33 OH TYR 33 3.693 -1.926 -11.713 214 H TYR 33 HN TYR 33 3.581 1.542 -4.513 215 HA TYR 33 HA TYR 33 5.576 0.392 -6.061 216 1HB TYR 33 2HB TYR 33 3.170 -0.044 -5.984 217 2HB TYR 33 3HB TYR 33 2.895 1.511 -6.763 218 HD1 TYR 33 HD2 TYR 33 4.629 -1.775 -7.259 219 HD2 TYR 33 HD1 TYR 33 2.587 1.560 -9.072 220 HE1 TYR 33 HE2 TYR 33 4.704 -2.928 -9.456 221 HE2 TYR 33 HE1 TYR 33 2.597 0.387 -11.238 222 HH TYR 33 HH TYR 33 4.179 -2.763 -11.734 223 H SER 34 HN SER 34 4.775 3.814 -5.836 224 HA SER 34 HA SER 34 7.063 4.184 -7.715 225 1HB SER 34 2HB SER 34 4.384 5.589 -7.667 226 2HB SER 34 3HB SER 34 5.837 6.425 -8.203 227 HG SER 34 HG SER 34 6.230 4.646 -9.641 228 H ASN 35 HN ASN 35 6.203 4.497 -4.542 229 HA ASN 35 HA ASN 35 7.841 6.998 -4.128 230 1HB ASN 35 2HB ASN 35 5.634 5.709 -2.471 231 2HB ASN 35 3HB ASN 35 6.771 6.869 -1.832 232 1HD2 ASN 35 2HD2 ASN 35 4.045 8.237 -4.609 233 2HD2 ASN 35 1HD2 ASN 35 4.437 6.519 -4.528 234 H CYS 36 HN CYS 36 7.934 3.612 -3.786 235 HA CYS 36 HA CYS 36 10.020 3.725 -1.657 236 1HB CYS 36 2HB CYS 36 7.578 2.455 -1.591 237 2HB CYS 36 3HB CYS 36 8.638 1.168 -2.195 238 HA PRO 37 HA PRO 37 12.496 1.801 -4.854 239 1HB PRO 37 2HB PRO 37 14.155 0.098 -3.463 240 2HB PRO 37 3HB PRO 37 14.362 1.865 -3.558 241 1HG PRO 37 2HG PRO 37 13.015 0.294 -1.343 242 2HG PRO 37 3HG PRO 37 14.226 1.591 -1.188 243 1HD PRO 37 2HD PRO 37 11.593 2.067 -0.906 244 2HD PRO 37 3HD PRO 37 12.624 3.262 -1.734 245 HA PRO 38 HA PRO 38 13.693 0.215 -5.979 246 1HB PRO 38 2HB PRO 38 13.874 -1.677 -7.846 247 2HB PRO 38 3HB PRO 38 14.195 -2.078 -6.144 248 1HG PRO 38 2HG PRO 38 11.611 -2.525 -7.675 249 2HG PRO 38 3HG PRO 38 12.510 -3.701 -6.678 250 1HD PRO 38 2HD PRO 38 10.385 -2.154 -5.747 251 2HD PRO 38 3HD PRO 38 11.678 -2.773 -4.694 252 OH TYR 39 OH TYR 39 6.899 -3.408 -6.389 253 H TYR 39 HN TYR 39 10.978 1.404 -6.120 254 HA TYR 39 HA TYR 39 10.429 1.528 -9.039 255 1HB TYR 39 2HB TYR 39 8.649 2.441 -6.775 256 2HB TYR 39 3HB TYR 39 8.285 2.136 -8.469 257 HD1 TYR 39 HD1 TYR 39 8.306 -0.244 -9.315 258 HD2 TYR 39 HD2 TYR 39 8.337 0.724 -5.130 259 HE1 TYR 39 HE1 TYR 39 7.279 -2.451 -8.775 260 HE2 TYR 39 HE2 TYR 39 7.346 -1.464 -4.611 261 HH TYR 39 HH TYR 39 6.667 -3.520 -5.454 262 H VAL 40 HN VAL 40 10.845 3.471 -6.095 263 HA VAL 40 HA VAL 40 10.195 5.961 -7.231 264 HB VAL 40 HB VAL 40 10.078 5.307 -4.886 265 1HG1 VAL 40 2HG1 VAL 40 12.345 4.169 -4.705 266 2HG1 VAL 40 3HG1 VAL 40 13.074 5.777 -4.656 267 3HG1 VAL 40 1HG1 VAL 40 11.956 5.281 -3.380 268 1HG2 VAL 40 3HG2 VAL 40 10.024 7.695 -5.489 269 2HG2 VAL 40 1HG2 VAL 40 10.740 7.433 -3.886 270 3HG2 VAL 40 2HG2 VAL 40 11.791 7.777 -5.271 Start of MODEL 19 Raw file had 270 H/Q atoms Start of MODEL 19 1 1H ASP 1 2HN ASP 1 -7.424 6.097 6.306 2 2H ASP 1 3HN ASP 1 -7.517 5.120 4.996 3 3H ASP 1 1HN ASP 1 -8.922 5.693 5.719 4 HA ASP 1 HA ASP 1 -8.493 4.469 7.670 5 1HB ASP 1 2HB ASP 1 -9.558 3.390 5.556 6 2HB ASP 1 3HB ASP 1 -8.074 2.460 5.628 7 H ALA 2 HN ALA 2 -7.145 2.097 7.862 8 HA ALA 2 HA ALA 2 -4.407 2.831 8.480 9 1HB ALA 2 3HB ALA 2 -5.885 0.217 8.327 10 2HB ALA 2 1HB ALA 2 -4.108 0.291 8.584 11 3HB ALA 2 2HB ALA 2 -5.199 1.040 9.743 12 H CYS 3 HN CYS 3 -5.971 1.465 5.580 13 HA CYS 3 HA CYS 3 -3.895 0.604 4.052 14 1HB CYS 3 2HB CYS 3 -6.324 2.259 3.457 15 2HB CYS 3 3HB CYS 3 -5.146 1.986 2.159 16 H GLU 4 HN GLU 4 -4.823 4.108 4.204 17 HA GLU 4 HA GLU 4 -2.565 5.143 2.919 18 1HB GLU 4 2HB GLU 4 -4.750 6.194 4.523 19 2HB GLU 4 3HB GLU 4 -3.272 6.808 5.228 20 1HG GLU 4 2HG GLU 4 -4.077 8.372 3.619 21 2HG GLU 4 3HG GLU 4 -2.557 7.690 3.037 22 H GLN 5 HN GLN 5 -2.883 4.485 6.403 23 HA GLN 5 HA GLN 5 -0.294 5.404 7.061 24 1HB GLN 5 2HB GLN 5 -2.261 5.021 8.621 25 2HB GLN 5 3HB GLN 5 -1.997 3.286 8.463 26 1HG GLN 5 2HG GLN 5 -1.075 3.948 10.516 27 2HG GLN 5 3HG GLN 5 0.299 3.599 9.457 28 1HE2 GLN 5 2HE2 GLN 5 1.118 6.670 11.326 29 2HE2 GLN 5 1HE2 GLN 5 1.132 4.902 11.450 30 H ALA 6 HN ALA 6 -1.392 2.244 5.973 31 HA ALA 6 HA ALA 6 1.005 0.698 6.463 32 1HB ALA 6 1HB ALA 6 -1.464 0.422 4.730 33 2HB ALA 6 2HB ALA 6 -0.071 -0.586 4.415 34 3HB ALA 6 3HB ALA 6 -0.850 -0.617 6.013 35 H ALA 7 HN ALA 7 -0.317 2.484 3.647 36 HA ALA 7 HA ALA 7 2.004 2.042 2.098 37 1HB ALA 7 2HB ALA 7 -0.353 3.868 1.820 38 2HB ALA 7 3HB ALA 7 1.013 3.861 0.652 39 3HB ALA 7 1HB ALA 7 0.086 2.398 0.932 40 H ILE 8 HN ILE 8 1.189 4.671 4.229 41 HA ILE 8 HA ILE 8 3.308 6.436 3.665 42 HB ILE 8 HB ILE 8 1.369 5.991 5.789 43 1HG1 ILE 8 2HG1 ILE 8 1.756 8.463 6.157 44 2HG1 ILE 8 3HG1 ILE 8 2.990 8.378 4.888 45 1HG2 ILE 8 1HG2 ILE 8 4.053 6.847 6.859 46 2HG2 ILE 8 2HG2 ILE 8 2.487 6.944 7.694 47 3HG2 ILE 8 3HG2 ILE 8 3.155 5.365 7.294 48 1HD1 ILE 8 1HD1 ILE 8 1.220 7.476 3.338 49 2HD1 ILE 8 2HD1 ILE 8 0.040 7.657 4.662 50 3HD1 ILE 8 3HD1 ILE 8 0.842 9.093 3.983 51 H GLN 9 HN GLN 9 3.256 3.449 5.622 52 HA GLN 9 HA GLN 9 5.896 3.916 6.557 53 1HB GLN 9 2HB GLN 9 4.108 2.520 7.695 54 2HB GLN 9 3HB GLN 9 4.417 1.244 6.554 55 1HG GLN 9 2HG GLN 9 5.567 0.980 8.756 56 2HG GLN 9 3HG GLN 9 6.727 1.005 7.424 57 1HE2 GLN 9 2HE2 GLN 9 6.416 4.262 9.998 58 2HE2 GLN 9 1HE2 GLN 9 5.154 3.034 9.911 59 H CYS 10 HN CYS 10 4.908 2.909 3.469 60 HA CYS 10 HA CYS 10 6.164 2.472 1.668 61 1HB CYS 10 2HB CYS 10 7.800 3.953 3.063 62 2HB CYS 10 3HB CYS 10 8.696 2.461 3.290 63 H VAL 11 HN VAL 11 4.886 0.388 2.721 64 HA VAL 11 HA VAL 11 6.681 -1.939 2.490 65 HB VAL 11 HB VAL 11 4.645 -2.559 4.322 66 1HG1 VAL 11 1HG1 VAL 11 6.721 -3.797 4.035 67 2HG1 VAL 11 2HG1 VAL 11 7.620 -2.433 4.735 68 3HG1 VAL 11 3HG1 VAL 11 6.443 -3.319 5.718 69 1HG2 VAL 11 3HG2 VAL 11 4.675 -0.185 4.938 70 2HG2 VAL 11 1HG2 VAL 11 5.324 -1.216 6.242 71 3HG2 VAL 11 2HG2 VAL 11 6.448 -0.298 5.217 72 H GLU 12 HN GLU 12 5.863 -2.863 0.646 73 HA GLU 12 HA GLU 12 3.174 -2.714 -0.395 74 1HB GLU 12 2HB GLU 12 5.398 -4.747 -0.721 75 2HB GLU 12 3HB GLU 12 3.799 -4.992 -1.421 76 1HG GLU 12 2HG GLU 12 3.997 -2.893 -2.713 77 2HG GLU 12 3HG GLU 12 5.638 -2.668 -2.054 78 H SER 13 HN SER 13 4.786 -5.048 1.630 79 HA SER 13 HA SER 13 2.475 -6.671 1.917 80 1HB SER 13 2HB SER 13 4.023 -7.500 4.002 81 2HB SER 13 3HB SER 13 4.459 -7.884 2.331 82 HG SER 13 HG SER 13 6.207 -6.923 3.528 83 H ALA 14 HN ALA 14 3.156 -3.694 3.420 84 HA ALA 14 HA ALA 14 1.332 -4.212 5.650 85 1HB ALA 14 2HB ALA 14 2.840 -2.261 5.721 86 2HB ALA 14 3HB ALA 14 1.938 -1.528 4.376 87 3HB ALA 14 1HB ALA 14 1.130 -1.891 5.926 88 H CYS 15 HN CYS 15 1.027 -2.546 2.351 89 HA CYS 15 HA CYS 15 -1.758 -2.223 2.532 90 1HB CYS 15 2HB CYS 15 0.006 -2.814 0.081 91 2HB CYS 15 3HB CYS 15 -1.659 -2.250 0.014 92 H GLU 16 HN GLU 16 0.105 -4.973 1.180 93 HA GLU 16 HA GLU 16 -1.996 -6.494 0.177 94 1HB GLU 16 2HB GLU 16 0.573 -6.859 0.122 95 2HB GLU 16 3HB GLU 16 0.370 -7.730 1.649 96 1HG GLU 16 2HG GLU 16 -1.057 -8.394 -0.974 97 2HG GLU 16 3HG GLU 16 0.446 -9.137 -0.431 98 H SER 17 HN SER 17 -0.640 -6.539 3.493 99 HA SER 17 HA SER 17 -2.684 -8.378 4.457 100 1HB SER 17 2HB SER 17 -1.504 -8.203 6.565 101 2HB SER 17 3HB SER 17 -0.373 -8.441 5.223 102 HG SER 17 HG SER 17 -0.104 -6.094 5.221 103 H LEU 18 HN LEU 18 -2.507 -4.942 4.111 104 HA LEU 18 HA LEU 18 -4.225 -4.404 6.412 105 1HB LEU 18 2HB LEU 18 -2.210 -2.932 5.241 106 2HB LEU 18 3HB LEU 18 -3.598 -2.167 4.519 107 HG LEU 18 HG LEU 18 -3.139 -0.938 6.378 108 1HD1 LEU 18 2HD1 LEU 18 -5.431 -2.834 7.005 109 2HD1 LEU 18 3HD1 LEU 18 -4.912 -1.684 8.169 110 3HD1 LEU 18 1HD1 LEU 18 -5.439 -1.141 6.539 111 1HD2 LEU 18 1HD2 LEU 18 -1.496 -2.582 7.385 112 2HD2 LEU 18 2HD2 LEU 18 -2.511 -1.738 8.565 113 3HD2 LEU 18 3HD2 LEU 18 -2.884 -3.408 8.127 114 H CYS 19 HN CYS 19 -4.214 -3.671 2.938 115 HA CYS 19 HA CYS 19 -6.967 -2.740 2.929 116 1HB CYS 19 2HB CYS 19 -4.942 -3.029 0.686 117 2HB CYS 19 3HB CYS 19 -6.508 -2.139 0.619 118 H THR 20 HN THR 20 -8.628 -4.059 1.858 119 HA THR 20 HA THR 20 -8.000 -6.839 2.046 120 HB THR 20 HB THR 20 -10.495 -5.484 0.932 121 HG1 THR 20 1HG THR 20 -9.815 -6.713 3.409 122 1HG2 THR 20 3HG2 THR 20 -9.763 -8.374 1.567 123 2HG2 THR 20 1HG2 THR 20 -11.443 -7.784 1.403 124 3HG2 THR 20 2HG2 THR 20 -10.332 -7.729 0.017 125 H GLU 21 HN GLU 21 -9.271 -5.234 -0.839 126 HA GLU 21 HA GLU 21 -7.524 -5.234 -2.768 127 1HB GLU 21 2HB GLU 21 -7.003 -7.682 -2.401 128 2HB GLU 21 3HB GLU 21 -8.681 -8.058 -2.791 129 1HG GLU 21 2HG GLU 21 -8.249 -7.623 -5.083 130 2HG GLU 21 3HG GLU 21 -7.042 -6.415 -4.718 131 H GLY 22 HN GLY 22 -8.608 -4.657 -4.722 132 1HA GLY 22 1HA GLY 22 -10.759 -5.183 -5.992 133 2HA GLY 22 2HA GLY 22 -11.599 -4.554 -4.571 134 H GLU 23 HN GLU 23 -9.851 -2.612 -3.778 135 HA GLU 23 HA GLU 23 -9.299 -0.676 -5.871 136 1HB GLU 23 2HB GLU 23 -10.995 0.932 -5.295 137 2HB GLU 23 3HB GLU 23 -11.761 -0.561 -5.813 138 1HG GLU 23 2HG GLU 23 -12.039 -1.145 -3.325 139 2HG GLU 23 3HG GLU 23 -11.535 0.520 -2.970 140 H ASP 24 HN ASP 24 -9.929 -1.258 -2.335 141 HA ASP 24 HA ASP 24 -8.663 1.013 -1.462 142 1HB ASP 24 2HB ASP 24 -10.020 -0.975 -0.216 143 2HB ASP 24 3HB ASP 24 -8.490 -1.627 0.023 144 NH1 ARG 25 NH2 ARG 25 -4.016 -8.566 -2.401 145 NH2 ARG 25 NH1 ARG 25 -4.101 -8.756 -0.088 146 H ARG 25 HN ARG 25 -7.392 -2.307 -1.843 147 HA ARG 25 HA ARG 25 -4.693 -1.880 -1.324 148 1HB ARG 25 2HB ARG 25 -6.046 -3.649 -3.405 149 2HB ARG 25 3HB ARG 25 -4.288 -3.469 -3.370 150 1HG ARG 25 2HG ARG 25 -4.204 -4.124 -1.004 151 2HG ARG 25 3HG ARG 25 -5.955 -4.472 -1.060 152 1HD ARG 25 2HD ARG 25 -5.406 -6.110 -2.934 153 2HD ARG 25 3HD ARG 25 -3.691 -5.757 -2.670 154 HE ARG 25 HE ARG 25 -4.953 -6.423 -0.186 155 1HH1 ARG 25 2HH2 ARG 25 -4.313 -8.097 -3.254 156 2HH1 ARG 25 1HH2 ARG 25 -3.624 -9.501 -2.490 157 1HH2 ARG 25 2HH1 ARG 25 -4.186 -8.301 0.820 158 2HH2 ARG 25 1HH1 ARG 25 -3.610 -9.649 -0.090 159 H THR 26 HN THR 26 -6.373 -1.412 -4.486 160 HA THR 26 HA THR 26 -4.244 -0.836 -6.028 161 HB THR 26 HB THR 26 -6.842 0.760 -6.149 162 HG1 THR 26 1HG THR 26 -7.611 -0.949 -7.306 163 1HG2 THR 26 3HG2 THR 26 -4.773 0.061 -8.248 164 2HG2 THR 26 1HG2 THR 26 -6.357 0.826 -8.569 165 3HG2 THR 26 2HG2 THR 26 -5.152 1.670 -7.614 166 H GLY 27 HN GLY 27 -5.941 1.826 -4.227 167 1HA GLY 27 1HA GLY 27 -4.107 3.854 -4.897 168 2HA GLY 27 2HA GLY 27 -5.097 3.793 -3.420 169 H CYS 28 HN CYS 28 -4.149 1.769 -2.003 170 HA CYS 28 HA CYS 28 -1.955 2.894 -0.600 171 1HB CYS 28 2HB CYS 28 -3.741 1.392 0.255 172 2HB CYS 28 3HB CYS 28 -3.041 0.035 -0.617 173 OH TYR 29 OH TYR 29 2.104 -6.166 -2.987 174 H TYR 29 HN TYR 29 -2.184 0.241 -2.854 175 HA TYR 29 HA TYR 29 0.510 -0.681 -2.628 176 1HB TYR 29 2HB TYR 29 -1.904 -1.640 -3.754 177 2HB TYR 29 3HB TYR 29 -0.939 -1.296 -5.160 178 HD1 TYR 29 HD1 TYR 29 1.377 -2.382 -5.339 179 HD2 TYR 29 HD2 TYR 29 -1.536 -3.510 -2.361 180 HE1 TYR 29 HE1 TYR 29 2.597 -4.482 -4.923 181 HE2 TYR 29 HE2 TYR 29 -0.236 -5.570 -1.869 182 HH TYR 29 HH TYR 29 2.989 -6.000 -3.348 183 H MET 30 HN MET 30 -1.272 1.083 -5.196 184 HA MET 30 HA MET 30 0.721 1.735 -6.997 185 1HB MET 30 2HB MET 30 -1.659 3.343 -6.032 186 2HB MET 30 3HB MET 30 -0.625 3.855 -7.355 187 1HG MET 30 2HG MET 30 -1.641 1.047 -7.554 188 2HG MET 30 3HG MET 30 -2.856 2.321 -7.656 189 1HE MET 30 3HE MET 30 -3.013 4.134 -9.322 190 2HE MET 30 1HE MET 30 -1.338 4.703 -9.233 191 3HE MET 30 2HE MET 30 -2.038 4.283 -10.800 192 OH TYR 31 OH TYR 31 3.229 8.542 1.536 193 H TYR 31 HN TYR 31 -0.071 3.376 -3.920 194 HA TYR 31 HA TYR 31 1.789 5.500 -4.200 195 1HB TYR 31 2HB TYR 31 -0.005 5.322 -2.448 196 2HB TYR 31 3HB TYR 31 0.911 4.068 -1.653 197 HD1 TYR 31 HD1 TYR 31 3.259 4.623 -0.700 198 HD2 TYR 31 HD2 TYR 31 0.276 7.544 -1.781 199 HE1 TYR 31 HE1 TYR 31 4.209 6.189 0.932 200 HE2 TYR 31 HE2 TYR 31 1.086 9.004 0.030 201 HH TYR 31 HH TYR 31 2.685 9.339 1.648 202 H ILE 32 HN ILE 32 2.352 2.521 -2.221 203 HA ILE 32 HA ILE 32 5.128 2.953 -1.824 204 HB ILE 32 HB ILE 32 3.358 0.500 -1.989 205 1HG1 ILE 32 2HG1 ILE 32 4.976 1.346 0.378 206 2HG1 ILE 32 3HG1 ILE 32 3.587 2.377 -0.030 207 1HG2 ILE 32 2HG2 ILE 32 6.343 0.495 -1.352 208 2HG2 ILE 32 3HG2 ILE 32 5.232 -0.800 -0.946 209 3HG2 ILE 32 1HG2 ILE 32 5.524 -0.409 -2.644 210 1HD1 ILE 32 1HD1 ILE 32 3.268 -0.610 0.124 211 2HD1 ILE 32 2HD1 ILE 32 3.201 0.396 1.584 212 3HD1 ILE 32 3HD1 ILE 32 2.081 0.692 0.222 213 OH TYR 33 OH TYR 33 2.934 -2.567 -11.308 214 H TYR 33 HN TYR 33 3.447 1.205 -4.321 215 HA TYR 33 HA TYR 33 5.473 0.086 -5.823 216 1HB TYR 33 2HB TYR 33 3.043 -0.338 -5.858 217 2HB TYR 33 3HB TYR 33 2.794 1.257 -6.570 218 HD1 TYR 33 HD2 TYR 33 4.481 -2.036 -7.100 219 HD2 TYR 33 HD1 TYR 33 2.249 1.196 -8.849 220 HE1 TYR 33 HE2 TYR 33 4.399 -3.249 -9.258 221 HE2 TYR 33 HE1 TYR 33 1.862 -0.172 -10.856 222 HH TYR 33 HH TYR 33 2.197 -2.209 -11.824 223 H SER 34 HN SER 34 4.327 3.493 -5.733 224 HA SER 34 HA SER 34 6.616 4.211 -7.528 225 1HB SER 34 2HB SER 34 3.818 5.394 -7.250 226 2HB SER 34 3HB SER 34 5.190 6.143 -8.059 227 HG SER 34 HG SER 34 5.340 4.132 -9.314 228 H ASN 35 HN ASN 35 6.087 4.158 -4.472 229 HA ASN 35 HA ASN 35 7.448 6.804 -3.901 230 1HB ASN 35 2HB ASN 35 5.305 5.298 -2.352 231 2HB ASN 35 3HB ASN 35 6.368 6.410 -1.583 232 1HD2 ASN 35 2HD2 ASN 35 3.473 7.964 -4.022 233 2HD2 ASN 35 1HD2 ASN 35 3.946 6.267 -4.183 234 H CYS 36 HN CYS 36 7.865 3.439 -3.750 235 HA CYS 36 HA CYS 36 9.895 3.715 -1.588 236 1HB CYS 36 2HB CYS 36 7.572 2.296 -1.456 237 2HB CYS 36 3HB CYS 36 8.660 1.084 -2.181 238 HA PRO 37 HA PRO 37 12.739 2.429 -4.575 239 1HB PRO 37 2HB PRO 37 14.889 1.618 -3.138 240 2HB PRO 37 3HB PRO 37 14.303 3.311 -3.180 241 1HG PRO 37 2HG PRO 37 13.751 1.227 -1.055 242 2HG PRO 37 3HG PRO 37 14.289 2.917 -0.820 243 1HD PRO 37 2HD PRO 37 11.685 2.128 -0.669 244 2HD PRO 37 3HD PRO 37 12.126 3.750 -1.284 245 HA PRO 38 HA PRO 38 14.494 1.314 -5.636 246 1HB PRO 38 2HB PRO 38 15.050 -0.364 -7.659 247 2HB PRO 38 3HB PRO 38 15.596 -0.732 -6.006 248 1HG PRO 38 2HG PRO 38 13.094 -1.792 -7.373 249 2HG PRO 38 3HG PRO 38 14.385 -2.716 -6.555 250 1HD PRO 38 2HD PRO 38 12.057 -1.956 -5.281 251 2HD PRO 38 3HD PRO 38 13.606 -2.134 -4.438 252 OH TYR 39 OH TYR 39 8.823 -3.987 -5.222 253 H TYR 39 HN TYR 39 11.320 1.267 -5.754 254 HA TYR 39 HA TYR 39 10.882 1.455 -8.646 255 1HB TYR 39 2HB TYR 39 8.763 1.972 -6.582 256 2HB TYR 39 3HB TYR 39 8.685 1.262 -8.182 257 HD1 TYR 39 HD1 TYR 39 10.413 -1.004 -8.236 258 HD2 TYR 39 HD2 TYR 39 8.069 0.487 -4.938 259 HE1 TYR 39 HE1 TYR 39 10.201 -3.300 -7.344 260 HE2 TYR 39 HE2 TYR 39 7.812 -1.815 -4.086 261 HH TYR 39 HH TYR 39 8.018 -4.057 -4.682 262 H VAL 40 HN VAL 40 9.893 3.443 -5.885 263 HA VAL 40 HA VAL 40 9.075 5.550 -5.894 264 HB VAL 40 HB VAL 40 10.943 7.286 -5.997 265 1HG1 VAL 40 2HG1 VAL 40 11.208 4.879 -4.171 266 2HG1 VAL 40 3HG1 VAL 40 11.954 6.463 -3.909 267 3HG1 VAL 40 1HG1 VAL 40 10.195 6.322 -3.926 268 1HG2 VAL 40 1HG2 VAL 40 12.501 6.083 -7.453 269 2HG2 VAL 40 2HG2 VAL 40 13.227 6.434 -5.873 270 3HG2 VAL 40 3HG2 VAL 40 12.680 4.788 -6.228 Start of MODEL 20 Raw file had 270 H/Q atoms Start of MODEL 20 1 1H ASP 1 2HN ASP 1 -9.652 0.396 7.414 2 2H ASP 1 3HN ASP 1 -10.635 1.589 6.765 3 3H ASP 1 1HN ASP 1 -9.486 0.870 5.854 4 HA ASP 1 HA ASP 1 -8.719 2.991 6.403 5 1HB ASP 1 2HB ASP 1 -10.127 2.944 8.605 6 2HB ASP 1 3HB ASP 1 -8.554 2.455 9.240 7 H ALA 2 HN ALA 2 -6.605 3.202 8.133 8 HA ALA 2 HA ALA 2 -4.471 2.817 8.474 9 1HB ALA 2 3HB ALA 2 -5.106 0.852 9.706 10 2HB ALA 2 1HB ALA 2 -5.191 -0.065 8.183 11 3HB ALA 2 2HB ALA 2 -3.619 0.532 8.775 12 H CYS 3 HN CYS 3 -5.766 1.300 5.615 13 HA CYS 3 HA CYS 3 -3.771 0.564 4.004 14 1HB CYS 3 2HB CYS 3 -6.109 2.448 3.473 15 2HB CYS 3 3HB CYS 3 -5.008 2.029 2.167 16 H GLU 4 HN GLU 4 -4.598 4.072 4.333 17 HA GLU 4 HA GLU 4 -2.459 4.890 2.632 18 1HB GLU 4 2HB GLU 4 -3.879 6.450 4.837 19 2HB GLU 4 3HB GLU 4 -2.837 7.103 3.577 20 1HG GLU 4 2HG GLU 4 -4.658 5.566 2.099 21 2HG GLU 4 3HG GLU 4 -5.674 6.207 3.393 22 H GLN 5 HN GLN 5 -2.608 4.191 6.077 23 HA GLN 5 HA GLN 5 -0.099 5.459 6.754 24 1HB GLN 5 2HB GLN 5 -1.490 3.274 8.345 25 2HB GLN 5 3HB GLN 5 -0.388 4.536 8.897 26 1HG GLN 5 2HG GLN 5 -2.151 6.237 8.231 27 2HG GLN 5 3HG GLN 5 -3.260 4.904 7.890 28 1HE2 GLN 5 2HE2 GLN 5 -1.997 5.401 11.823 29 2HE2 GLN 5 1HE2 GLN 5 -1.078 6.069 10.478 30 H ALA 6 HN ALA 6 -1.204 2.164 5.913 31 HA ALA 6 HA ALA 6 1.278 0.785 6.356 32 1HB ALA 6 1HB ALA 6 -1.066 0.278 4.462 33 2HB ALA 6 2HB ALA 6 0.296 -0.808 4.653 34 3HB ALA 6 3HB ALA 6 -0.756 -0.463 6.043 35 H ALA 7 HN ALA 7 -0.151 2.483 3.540 36 HA ALA 7 HA ALA 7 2.154 2.005 1.919 37 1HB ALA 7 2HB ALA 7 -0.262 3.733 1.608 38 2HB ALA 7 3HB ALA 7 1.097 3.748 0.431 39 3HB ALA 7 1HB ALA 7 0.252 2.252 0.767 40 H ILE 8 HN ILE 8 1.317 4.741 3.896 41 HA ILE 8 HA ILE 8 3.600 6.342 3.416 42 HB ILE 8 HB ILE 8 1.518 6.062 5.432 43 1HG1 ILE 8 2HG1 ILE 8 2.097 8.469 5.867 44 2HG1 ILE 8 3HG1 ILE 8 3.386 8.304 4.655 45 1HG2 ILE 8 2HG2 ILE 8 3.346 5.295 6.963 46 2HG2 ILE 8 3HG2 ILE 8 4.119 6.874 6.693 47 3HG2 ILE 8 1HG2 ILE 8 2.496 6.741 7.412 48 1HD1 ILE 8 1HD1 ILE 8 1.655 7.640 2.984 49 2HD1 ILE 8 2HD1 ILE 8 0.404 7.844 4.245 50 3HD1 ILE 8 3HD1 ILE 8 1.336 9.248 3.682 51 H GLN 9 HN GLN 9 3.196 3.408 5.407 52 HA GLN 9 HA GLN 9 5.761 3.557 6.590 53 1HB GLN 9 2HB GLN 9 3.703 2.291 7.395 54 2HB GLN 9 3HB GLN 9 4.078 1.056 6.233 55 1HG GLN 9 2HG GLN 9 4.786 0.588 8.508 56 2HG GLN 9 3HG GLN 9 6.151 0.527 7.363 57 1HE2 GLN 9 2HE2 GLN 9 5.996 3.563 10.155 58 2HE2 GLN 9 1HE2 GLN 9 4.480 2.802 9.672 59 H CYS 10 HN CYS 10 4.876 2.629 3.386 60 HA CYS 10 HA CYS 10 6.193 2.177 1.611 61 1HB CYS 10 2HB CYS 10 7.850 3.607 3.137 62 2HB CYS 10 3HB CYS 10 8.692 2.078 3.333 63 H VAL 11 HN VAL 11 4.862 0.088 2.824 64 HA VAL 11 HA VAL 11 6.689 -2.192 2.467 65 HB VAL 11 HB VAL 11 4.805 -2.949 4.308 66 1HG1 VAL 11 1HG1 VAL 11 7.776 -2.308 4.624 67 2HG1 VAL 11 2HG1 VAL 11 6.820 -3.279 5.761 68 3HG1 VAL 11 3HG1 VAL 11 7.063 -3.851 4.109 69 1HG2 VAL 11 3HG2 VAL 11 4.511 -0.575 4.842 70 2HG2 VAL 11 1HG2 VAL 11 5.240 -1.489 6.193 71 3HG2 VAL 11 2HG2 VAL 11 6.280 -0.471 5.172 72 H GLU 12 HN GLU 12 5.832 -3.033 0.573 73 HA GLU 12 HA GLU 12 3.163 -2.556 -0.350 74 1HB GLU 12 2HB GLU 12 5.273 -3.153 -1.673 75 2HB GLU 12 3HB GLU 12 4.899 -4.841 -1.283 76 1HG GLU 12 2HG GLU 12 2.711 -4.559 -2.432 77 2HG GLU 12 3HG GLU 12 3.069 -2.844 -2.739 78 H SER 13 HN SER 13 4.618 -5.113 1.508 79 HA SER 13 HA SER 13 2.163 -6.676 1.527 80 1HB SER 13 2HB SER 13 4.133 -7.251 3.662 81 2HB SER 13 3HB SER 13 3.407 -8.330 2.479 82 HG SER 13 HG SER 13 4.887 -7.500 0.934 83 H ALA 14 HN ALA 14 3.089 -3.868 3.248 84 HA ALA 14 HA ALA 14 1.571 -4.469 5.652 85 1HB ALA 14 1HB ALA 14 2.330 -1.769 4.495 86 2HB ALA 14 2HB ALA 14 1.550 -2.087 6.056 87 3HB ALA 14 3HB ALA 14 3.174 -2.693 5.758 88 H CYS 15 HN CYS 15 0.905 -2.606 2.558 89 HA CYS 15 HA CYS 15 -1.878 -2.191 2.864 90 1HB CYS 15 2HB CYS 15 -0.295 -3.081 0.379 91 2HB CYS 15 3HB CYS 15 -1.897 -2.352 0.371 92 H GLU 16 HN GLU 16 -0.127 -5.069 1.559 93 HA GLU 16 HA GLU 16 -2.441 -6.192 0.589 94 1HB GLU 16 2HB GLU 16 -1.229 -7.936 -0.074 95 2HB GLU 16 3HB GLU 16 0.111 -6.876 0.347 96 1HG GLU 16 2HG GLU 16 0.264 -8.037 2.572 97 2HG GLU 16 3HG GLU 16 -1.069 -9.099 2.088 98 H SER 17 HN SER 17 -1.102 -6.628 3.869 99 HA SER 17 HA SER 17 -3.630 -7.921 4.734 100 1HB SER 17 2HB SER 17 -2.107 -8.434 6.794 101 2HB SER 17 3HB SER 17 -2.085 -9.437 5.352 102 HG SER 17 HG SER 17 -0.147 -8.802 4.852 103 H LEU 18 HN LEU 18 -3.577 -5.207 4.131 104 HA LEU 18 HA LEU 18 -4.665 -4.380 6.760 105 1HB LEU 18 2HB LEU 18 -2.703 -2.826 5.084 106 2HB LEU 18 3HB LEU 18 -4.200 -1.982 5.329 107 HG LEU 18 HG LEU 18 -2.965 -1.130 6.872 108 1HD1 LEU 18 1HD1 LEU 18 -5.181 -2.160 7.808 109 2HD1 LEU 18 2HD1 LEU 18 -4.183 -3.399 8.563 110 3HD1 LEU 18 3HD1 LEU 18 -3.951 -1.746 9.045 111 1HD2 LEU 18 1HD2 LEU 18 -1.024 -2.614 6.891 112 2HD2 LEU 18 2HD2 LEU 18 -1.533 -2.146 8.523 113 3HD2 LEU 18 3HD2 LEU 18 -1.924 -3.767 7.908 114 H CYS 19 HN CYS 19 -4.471 -3.676 3.317 115 HA CYS 19 HA CYS 19 -7.121 -2.592 3.205 116 1HB CYS 19 2HB CYS 19 -5.056 -3.225 1.085 117 2HB CYS 19 3HB CYS 19 -6.609 -2.338 0.818 118 H THR 20 HN THR 20 -8.735 -3.577 1.687 119 HA THR 20 HA THR 20 -8.855 -6.449 1.751 120 HB THR 20 HB THR 20 -10.465 -4.457 0.094 121 HG1 THR 20 1HG THR 20 -11.323 -5.925 2.310 122 1HG2 THR 20 2HG2 THR 20 -10.737 -7.449 0.628 123 2HG2 THR 20 3HG2 THR 20 -12.071 -6.423 0.050 124 3HG2 THR 20 1HG2 THR 20 -10.648 -6.684 -0.956 125 H GLU 21 HN GLU 21 -9.231 -5.021 -1.438 126 HA GLU 21 HA GLU 21 -7.022 -5.331 -2.905 127 1HB GLU 21 2HB GLU 21 -6.721 -7.707 -2.174 128 2HB GLU 21 3HB GLU 21 -8.370 -8.065 -2.696 129 1HG GLU 21 2HG GLU 21 -7.770 -7.775 -5.002 130 2HG GLU 21 3HG GLU 21 -6.300 -6.881 -4.591 131 H GLY 22 HN GLY 22 -7.767 -4.370 -4.776 132 1HA GLY 22 1HA GLY 22 -9.513 -4.947 -6.604 133 2HA GLY 22 2HA GLY 22 -10.672 -4.468 -5.344 134 H GLU 23 HN GLU 23 -9.465 -2.575 -4.059 135 HA GLU 23 HA GLU 23 -8.764 -0.212 -5.744 136 1HB GLU 23 2HB GLU 23 -11.424 -0.717 -4.399 137 2HB GLU 23 3HB GLU 23 -10.794 0.903 -4.617 138 1HG GLU 23 2HG GLU 23 -11.106 -0.942 -7.010 139 2HG GLU 23 3HG GLU 23 -12.416 0.075 -6.414 140 H ASP 24 HN ASP 24 -9.772 -1.608 -2.538 141 HA ASP 24 HA ASP 24 -8.729 0.505 -0.975 142 1HB ASP 24 2HB ASP 24 -10.155 -1.756 -0.395 143 2HB ASP 24 3HB ASP 24 -8.620 -2.453 -0.156 144 NH1 ARG 25 NH2 ARG 25 -3.502 -8.533 -2.038 145 NH2 ARG 25 NH1 ARG 25 -4.109 -8.984 0.137 146 H ARG 25 HN ARG 25 -7.302 -2.619 -1.934 147 HA ARG 25 HA ARG 25 -4.682 -1.943 -0.988 148 1HB ARG 25 2HB ARG 25 -5.528 -3.807 -3.250 149 2HB ARG 25 3HB ARG 25 -3.843 -3.480 -2.858 150 1HG ARG 25 2HG ARG 25 -4.101 -4.213 -0.561 151 2HG ARG 25 3HG ARG 25 -5.819 -4.589 -0.850 152 1HD ARG 25 2HD ARG 25 -4.949 -6.166 -2.710 153 2HD ARG 25 3HD ARG 25 -3.326 -5.832 -2.099 154 HE ARG 25 HE ARG 25 -5.274 -6.709 -0.068 155 1HH1 ARG 25 2HH2 ARG 25 -3.455 -7.913 -2.853 156 2HH1 ARG 25 1HH2 ARG 25 -3.309 -9.523 -2.195 157 1HH2 ARG 25 2HH1 ARG 25 -4.377 -8.637 1.056 158 2HH2 ARG 25 1HH1 ARG 25 -3.567 -9.845 0.075 159 H THR 26 HN THR 26 -6.211 -1.657 -4.297 160 HA THR 26 HA THR 26 -4.089 -0.947 -5.668 161 HB THR 26 HB THR 26 -6.706 0.514 -6.080 162 HG1 THR 26 1HG THR 26 -7.514 -1.422 -6.852 163 1HG2 THR 26 2HG2 THR 26 -4.681 -0.794 -7.941 164 2HG2 THR 26 3HG2 THR 26 -6.219 -0.054 -8.440 165 3HG2 THR 26 1HG2 THR 26 -4.934 0.946 -7.724 166 H GLY 27 HN GLY 27 -5.975 1.560 -3.794 167 1HA GLY 27 1HA GLY 27 -4.306 3.735 -4.696 168 2HA GLY 27 2HA GLY 27 -5.246 3.718 -3.194 169 H CYS 28 HN CYS 28 -4.129 1.681 -1.814 170 HA CYS 28 HA CYS 28 -1.915 2.852 -0.499 171 1HB CYS 28 2HB CYS 28 -3.625 1.352 0.423 172 2HB CYS 28 3HB CYS 28 -2.969 -0.012 -0.464 173 OH TYR 29 OH TYR 29 0.601 -6.912 -3.628 174 H TYR 29 HN TYR 29 -2.183 0.172 -2.737 175 HA TYR 29 HA TYR 29 0.518 -0.732 -2.688 176 1HB TYR 29 2HB TYR 29 -1.961 -1.622 -3.743 177 2HB TYR 29 3HB TYR 29 -1.035 -1.239 -5.184 178 HD1 TYR 29 HD2 TYR 29 -0.319 -2.821 -1.865 179 HD2 TYR 29 HD1 TYR 29 -0.338 -3.250 -6.144 180 HE1 TYR 29 HE2 TYR 29 0.227 -5.223 -1.614 181 HE2 TYR 29 HE1 TYR 29 0.143 -5.661 -5.900 182 HH TYR 29 HH TYR 29 0.959 -7.147 -2.758 183 H MET 30 HN MET 30 -1.355 1.097 -5.160 184 HA MET 30 HA MET 30 0.704 1.632 -6.966 185 1HB MET 30 2HB MET 30 -1.783 3.195 -6.243 186 2HB MET 30 3HB MET 30 -0.739 3.597 -7.608 187 1HG MET 30 2HG MET 30 -2.133 0.892 -7.317 188 2HG MET 30 3HG MET 30 -2.710 2.272 -8.235 189 1HE MET 30 1HE MET 30 0.349 -0.309 -7.935 190 2HE MET 30 2HE MET 30 -1.163 -1.068 -8.494 191 3HE MET 30 3HE MET 30 0.215 -0.903 -9.602 192 OH TYR 31 OH TYR 31 4.222 8.390 0.946 193 H TYR 31 HN TYR 31 -0.176 3.475 -4.003 194 HA TYR 31 HA TYR 31 1.719 5.556 -4.393 195 1HB TYR 31 2HB TYR 31 0.068 5.623 -2.592 196 2HB TYR 31 3HB TYR 31 0.783 4.221 -1.824 197 HD1 TYR 31 HD1 TYR 31 3.043 4.368 -0.688 198 HD2 TYR 31 HD2 TYR 31 0.937 7.836 -2.169 199 HE1 TYR 31 HE1 TYR 31 4.480 5.815 0.666 200 HE2 TYR 31 HE2 TYR 31 2.277 9.263 -0.657 201 HH TYR 31 HH TYR 31 3.789 9.222 1.184 202 H ILE 32 HN ILE 32 2.213 2.558 -2.450 203 HA ILE 32 HA ILE 32 4.954 3.031 -1.865 204 HB ILE 32 HB ILE 32 3.443 0.423 -2.297 205 1HG1 ILE 32 2HG1 ILE 32 4.055 1.969 0.266 206 2HG1 ILE 32 3HG1 ILE 32 2.473 1.905 -0.538 207 1HG2 ILE 32 2HG2 ILE 32 6.035 0.199 -2.338 208 2HG2 ILE 32 3HG2 ILE 32 5.966 0.686 -0.632 209 3HG2 ILE 32 1HG2 ILE 32 5.158 -0.782 -1.207 210 1HD1 ILE 32 1HD1 ILE 32 2.507 -0.555 -0.380 211 2HD1 ILE 32 2HD1 ILE 32 4.021 -0.402 0.561 212 3HD1 ILE 32 3HD1 ILE 32 2.515 0.150 1.237 213 OH TYR 33 OH TYR 33 3.876 -2.327 -11.530 214 H TYR 33 HN TYR 33 3.383 1.340 -4.453 215 HA TYR 33 HA TYR 33 5.535 0.194 -5.824 216 1HB TYR 33 2HB TYR 33 3.137 -0.365 -5.910 217 2HB TYR 33 3HB TYR 33 2.827 1.183 -6.697 218 HD1 TYR 33 HD2 TYR 33 4.245 -2.223 -7.013 219 HD2 TYR 33 HD1 TYR 33 3.359 1.454 -9.083 220 HE1 TYR 33 HE2 TYR 33 4.325 -3.422 -9.185 221 HE2 TYR 33 HE1 TYR 33 3.423 0.256 -11.241 222 HH TYR 33 HH TYR 33 3.412 -1.824 -12.215 223 H SER 34 HN SER 34 4.301 3.509 -5.778 224 HA SER 34 HA SER 34 6.296 4.359 -7.831 225 1HB SER 34 2HB SER 34 3.654 5.579 -6.918 226 2HB SER 34 3HB SER 34 4.793 6.170 -8.126 227 HG SER 34 HG SER 34 4.412 4.033 -9.202 228 H ASN 35 HN ASN 35 6.137 4.207 -4.669 229 HA ASN 35 HA ASN 35 7.494 6.881 -4.191 230 1HB ASN 35 2HB ASN 35 5.457 5.370 -2.516 231 2HB ASN 35 3HB ASN 35 6.603 6.444 -1.786 232 1HD2 ASN 35 2HD2 ASN 35 3.684 8.103 -4.141 233 2HD2 ASN 35 1HD2 ASN 35 4.051 6.375 -4.267 234 H CYS 36 HN CYS 36 7.556 3.456 -3.449 235 HA CYS 36 HA CYS 36 9.584 3.786 -1.360 236 1HB CYS 36 2HB CYS 36 7.418 2.236 -1.438 237 2HB CYS 36 3HB CYS 36 8.556 1.163 -2.304 238 HA PRO 37 HA PRO 37 12.695 2.788 -4.389 239 1HB PRO 37 2HB PRO 37 14.759 1.810 -2.893 240 2HB PRO 37 3HB PRO 37 14.255 3.521 -2.849 241 1HG PRO 37 2HG PRO 37 13.539 1.335 -0.891 242 2HG PRO 37 3HG PRO 37 14.077 2.997 -0.534 243 1HD PRO 37 2HD PRO 37 11.459 2.165 -0.596 244 2HD PRO 37 3HD PRO 37 11.890 3.852 -0.955 245 HA PRO 38 HA PRO 38 14.423 1.480 -5.466 246 1HB PRO 38 2HB PRO 38 14.631 -0.045 -7.666 247 2HB PRO 38 3HB PRO 38 15.178 -0.657 -6.076 248 1HG PRO 38 2HG PRO 38 12.498 -1.179 -7.417 249 2HG PRO 38 3HG PRO 38 13.632 -2.390 -6.756 250 1HD PRO 38 2HD PRO 38 11.533 -1.423 -5.291 251 2HD PRO 38 3HD PRO 38 13.087 -1.864 -4.544 252 OH TYR 39 OH TYR 39 8.310 -3.595 -6.077 253 H TYR 39 HN TYR 39 11.069 1.367 -5.841 254 HA TYR 39 HA TYR 39 10.902 2.046 -8.649 255 1HB TYR 39 2HB TYR 39 8.665 2.473 -6.663 256 2HB TYR 39 3HB TYR 39 8.628 1.995 -8.348 257 HD1 TYR 39 HD1 TYR 39 10.213 -0.358 -8.627 258 HD2 TYR 39 HD2 TYR 39 7.910 0.841 -5.186 259 HE1 TYR 39 HE1 TYR 39 9.960 -2.720 -7.962 260 HE2 TYR 39 HE2 TYR 39 7.482 -1.538 -4.645 261 HH TYR 39 HH TYR 39 8.442 -4.109 -6.890 262 H VAL 40 HN VAL 40 9.826 3.804 -5.753 263 HA VAL 40 HA VAL 40 9.457 5.992 -5.390 264 HB VAL 40 HB VAL 40 11.884 6.835 -6.885 265 1HG1 VAL 40 1HG1 VAL 40 10.373 8.361 -5.485 266 2HG1 VAL 40 2HG1 VAL 40 10.938 7.496 -4.064 267 3HG1 VAL 40 3HG1 VAL 40 12.093 8.397 -5.067 268 1HG2 VAL 40 1HG2 VAL 40 11.920 5.222 -4.288 269 2HG2 VAL 40 2HG2 VAL 40 12.751 4.805 -5.806 270 3HG2 VAL 40 3HG2 VAL 40 13.279 6.202 -4.869 No H/Q in entry = 270
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