NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
2926 | 1ctl | cing | 1-original | 10 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 605 H/Q atoms Start of MODEL 0 Start of MODEL 1 1 1H MET 1 HNC MET 1 -17.407 -0.941 -16.278 2 2H MET 1 HNB MET 1 -16.618 0.294 -17.000 3 3H MET 1 HN MET 1 -15.804 -0.740 -16.032 4 HA MET 1 HA MET 1 -16.955 -0.039 -14.121 5 1HB MET 1 HBR MET 1 -16.198 2.386 -14.116 6 2HB MET 1 HBS MET 1 -14.958 1.157 -14.494 7 1HG MET 1 HGS MET 1 -15.380 1.610 -16.951 8 2HG MET 1 HGR MET 1 -16.436 2.952 -16.452 9 1HE MET 1 HME MET 1 -14.978 4.170 -17.981 10 2HE MET 1 HME MET 1 -14.906 5.463 -16.758 11 3HE MET 1 HME MET 1 -13.418 4.934 -17.582 12 H ALA 2 HN ALA 2 -19.182 -0.505 -14.502 13 HA ALA 2 HA ALA 2 -20.760 1.936 -15.176 14 1HB ALA 2 HMB ALA 2 -21.186 -0.116 -16.593 15 2HB ALA 2 HMB ALA 2 -21.816 -0.895 -15.120 16 3HB ALA 2 HMB ALA 2 -22.598 0.574 -15.755 17 H GLN 3 HN GLN 3 -22.385 2.522 -13.747 18 HA GLN 3 HA GLN 3 -23.463 2.777 -11.752 19 1HB GLN 3 HBS GLN 3 -24.077 0.413 -11.826 20 2HB GLN 3 HBR GLN 3 -22.516 -0.019 -11.075 21 1HG GLN 3 HGS GLN 3 -23.277 0.411 -9.032 22 2HG GLN 3 HGR GLN 3 -23.925 1.999 -9.533 23 1HE2 GLN 3 HE2 GLN 3 -27.233 0.990 -9.857 24 2HE2 GLN 3 HE2 GLN 3 -26.041 2.204 -10.183 25 H LYS 4 HN LYS 4 -22.961 3.580 -9.744 26 HA LYS 4 HA LYS 4 -20.029 3.801 -9.231 27 1HB LYS 4 HBS LYS 4 -22.096 5.999 -8.928 28 2HB LYS 4 HBR LYS 4 -20.321 6.126 -8.766 29 1HG LYS 4 HGR LYS 4 -20.074 6.497 -10.959 30 2HG LYS 4 HGS LYS 4 -21.057 5.062 -11.374 31 1HD LYS 4 HDS LYS 4 -22.595 6.411 -12.160 32 2HD LYS 4 HDR LYS 4 -22.938 6.842 -10.508 33 1HE LYS 4 HES LYS 4 -20.771 8.295 -11.968 34 2HE LYS 4 HER LYS 4 -22.490 8.692 -12.248 35 1HZ LYS 4 HZA LYS 4 -22.701 9.038 -9.877 36 2HZ LYS 4 HZB LYS 4 -21.114 8.722 -9.649 37 3HZ LYS 4 HZC LYS 4 -21.570 10.032 -10.511 38 H VAL 5 HN VAL 5 -19.405 4.323 -7.105 39 HA VAL 5 HA VAL 5 -19.370 3.919 -4.863 40 HB VAL 5 HB VAL 5 -20.737 5.996 -5.264 41 1HG1 VAL 5 HMG VAL 5 -23.020 4.103 -4.697 42 2HG1 VAL 5 HMG VAL 5 -23.123 5.853 -4.389 43 3HG1 VAL 5 HMG VAL 5 -22.829 5.256 -6.040 44 1HG2 VAL 5 HMG VAL 5 -20.956 4.393 -2.720 45 2HG2 VAL 5 HMG VAL 5 -19.808 5.689 -3.135 46 3HG2 VAL 5 HMG VAL 5 -21.522 6.076 -2.847 47 H GLY 6 HN GLY 6 -19.941 1.615 -6.295 48 1HA GLY 6 HAR GLY 6 -20.014 -0.427 -4.964 49 2HA GLY 6 HAS GLY 6 -21.521 0.166 -4.216 50 H GLY 7 HN GLY 7 -20.774 -2.283 -5.845 51 1HA GLY 7 HAR GLY 7 -22.488 -3.665 -6.729 52 2HA GLY 7 HAS GLY 7 -23.284 -2.225 -7.416 53 H SER 8 HN SER 8 -20.955 -4.739 -7.884 54 HA SER 8 HA SER 8 -19.683 -5.424 -9.656 55 1HB SER 8 HBS SER 8 -21.575 -5.081 -11.116 56 2HB SER 8 HBR SER 8 -21.221 -3.333 -11.226 57 HG SER 8 HG SER 8 -19.785 -3.605 -12.654 58 H ASP 9 HN ASP 9 -17.629 -5.032 -9.480 59 HA ASP 9 HA ASP 9 -16.504 -2.367 -9.878 60 1HB ASP 9 HBR ASP 9 -15.430 -2.590 -7.516 61 2HB ASP 9 HBS ASP 9 -17.039 -1.848 -7.750 62 H GLY 10 HN GLY 10 -14.741 -2.597 -10.958 63 1HA GLY 10 HAR GLY 10 -13.606 -5.327 -11.127 64 2HA GLY 10 HAS GLY 10 -13.595 -4.085 -12.407 65 H CYS 11 HN CYS 11 -11.300 -5.408 -11.883 66 HA CYS 11 HA CYS 11 -9.692 -3.656 -10.101 67 1HB CYS 11 HBS CYS 11 -10.172 -6.122 -9.535 68 2HB CYS 11 HBR CYS 11 -9.045 -6.495 -10.870 69 HA PRO 12 HA PRO 12 -7.510 -2.596 -13.848 70 1HB PRO 12 HBS PRO 12 -6.227 -0.611 -12.552 71 2HB PRO 12 HBR PRO 12 -7.529 -0.415 -13.533 72 1HG PRO 12 HGS PRO 12 -7.396 -0.317 -10.745 73 2HG PRO 12 HGR PRO 12 -8.584 0.297 -11.744 74 1HD PRO 12 HDS PRO 12 -8.836 -1.907 -10.246 75 2HD PRO 12 HDR PRO 12 -9.817 -1.507 -11.515 76 NH1 ARG 13 NH1 ARG 13 0.151 -4.097 -10.905 77 NH2 ARG 13 NH2 ARG 13 -0.618 -2.406 -12.256 78 H ARG 13 HN ARG 13 -6.618 -3.808 -10.910 79 HA ARG 13 HA ARG 13 -3.767 -3.524 -11.267 80 1HB ARG 13 HBR ARG 13 -5.560 -4.154 -9.141 81 2HB ARG 13 HBS ARG 13 -4.387 -5.494 -9.289 82 1HG ARG 13 HGS ARG 13 -3.769 -2.551 -8.873 83 2HG ARG 13 HGR ARG 13 -3.566 -3.876 -7.692 84 1HD ARG 13 HDS ARG 13 -1.441 -3.699 -8.455 85 2HD ARG 13 HDR ARG 13 -2.087 -4.897 -9.611 86 HE ARG 13 HE ARG 13 -2.394 -2.177 -10.539 87 1HH1 ARG 13 HH1 ARG 13 0.058 -4.670 -10.091 88 2HH1 ARG 13 HH1 ARG 13 0.935 -4.217 -11.514 89 1HH2 ARG 13 HH2 ARG 13 -1.294 -1.699 -12.462 90 2HH2 ARG 13 HH2 ARG 13 0.171 -2.536 -12.856 91 H CYS 14 HN CYS 14 -5.886 -6.406 -10.962 92 HA CYS 14 HA CYS 14 -3.682 -8.069 -12.030 93 1HB CYS 14 HBS CYS 14 -5.108 -9.976 -11.385 94 2HB CYS 14 HBR CYS 14 -4.621 -8.925 -10.026 95 H GLY 15 HN GLY 15 -6.631 -6.551 -12.927 96 1HA GLY 15 HAR GLY 15 -7.245 -6.146 -15.186 97 2HA GLY 15 HAS GLY 15 -6.241 -7.528 -15.698 98 H GLN 16 HN GLN 16 -8.185 -8.018 -12.892 99 HA GLN 16 HA GLN 16 -10.284 -9.377 -14.500 100 1HB GLN 16 HBR GLN 16 -9.024 -10.080 -11.933 101 2HB GLN 16 HBS GLN 16 -10.809 -10.152 -11.946 102 1HG GLN 16 HGS GLN 16 -10.726 -12.114 -12.968 103 2HG GLN 16 HGR GLN 16 -9.868 -11.362 -14.344 104 1HE2 GLN 16 HE2 GLN 16 -7.634 -13.072 -11.313 105 2HE2 GLN 16 HE2 GLN 16 -9.138 -12.289 -10.963 106 H ALA 17 HN ALA 17 -12.472 -9.180 -13.637 107 HA ALA 17 HA ALA 17 -12.905 -6.676 -12.090 108 1HB ALA 17 HMB ALA 17 -13.563 -6.475 -14.518 109 2HB ALA 17 HMB ALA 17 -14.793 -7.726 -14.207 110 3HB ALA 17 HMB ALA 17 -14.857 -6.175 -13.331 111 H VAL 18 HN VAL 18 -14.595 -6.741 -10.612 112 HA VAL 18 HA VAL 18 -15.024 -9.508 -9.654 113 HB VAL 18 HB VAL 18 -15.069 -7.007 -7.974 114 1HG1 VAL 18 HMG VAL 18 -15.328 -9.836 -7.448 115 2HG1 VAL 18 HMG VAL 18 -13.946 -9.148 -6.561 116 3HG1 VAL 18 HMG VAL 18 -15.569 -8.444 -6.366 117 1HG2 VAL 18 HMG VAL 18 -12.695 -8.475 -9.054 118 2HG2 VAL 18 HMG VAL 18 -12.955 -6.731 -8.810 119 3HG2 VAL 18 HMG VAL 18 -12.633 -7.786 -7.413 120 OH TYR 19 OH TYR 19 -22.902 -8.503 -14.005 121 H TYR 19 HN TYR 19 -16.942 -10.262 -9.033 122 HA TYR 19 HA TYR 19 -19.280 -8.435 -9.271 123 1HB TYR 19 HBS TYR 19 -18.699 -11.035 -10.375 124 2HB TYR 19 HBR TYR 19 -20.110 -11.150 -9.287 125 HD1 TYR 19 HD1 TYR 19 -18.789 -9.271 -12.249 126 HD2 TYR 19 HD2 TYR 19 -22.216 -10.369 -9.982 127 HE1 TYR 19 HE1 TYR 19 -20.240 -8.383 -14.023 128 HE2 TYR 19 HE2 TYR 19 -23.676 -9.513 -11.758 129 HH TYR 19 HH TYR 19 -23.190 -9.429 -14.497 130 H ALA 20 HN ALA 20 -17.922 -11.165 -7.415 131 HA ALA 20 HA ALA 20 -19.783 -11.061 -5.232 132 1HB ALA 20 HMB ALA 20 -18.003 -12.846 -5.881 133 2HB ALA 20 HMB ALA 20 -16.896 -11.827 -4.928 134 3HB ALA 20 HMB ALA 20 -18.350 -12.516 -4.165 135 H ALA 21 HN ALA 21 -17.291 -8.976 -6.336 136 HA ALA 21 HA ALA 21 -16.669 -6.885 -5.624 137 1HB ALA 21 HMB ALA 21 -19.153 -6.754 -4.991 138 2HB ALA 21 HMB ALA 21 -18.610 -7.097 -3.329 139 3HB ALA 21 HMB ALA 21 -18.016 -5.648 -4.181 140 H GLU 22 HN GLU 22 -14.639 -7.561 -5.103 141 HA GLU 22 HA GLU 22 -14.142 -7.857 -2.171 142 1HB GLU 22 HBR GLU 22 -13.255 -9.491 -4.157 143 2HB GLU 22 HBS GLU 22 -12.094 -8.283 -4.250 144 1HG GLU 22 HGR GLU 22 -10.883 -9.172 -2.548 145 2HG GLU 22 HGS GLU 22 -12.272 -8.751 -1.510 146 H LYS 23 HN LYS 23 -14.912 -5.515 -3.790 147 HA LYS 23 HA LYS 23 -12.590 -4.186 -4.755 148 1HB LYS 23 HBR LYS 23 -14.057 -2.313 -5.216 149 2HB LYS 23 HBS LYS 23 -14.829 -3.849 -5.705 150 1HG LYS 23 HGR LYS 23 -16.633 -3.285 -4.517 151 2HG LYS 23 HGS LYS 23 -15.644 -3.337 -3.030 152 1HD LYS 23 HDS LYS 23 -15.270 -1.075 -3.006 153 2HD LYS 23 HDR LYS 23 -15.519 -0.904 -4.721 154 1HE LYS 23 HES LYS 23 -17.455 0.026 -4.060 155 2HE LYS 23 HER LYS 23 -17.975 -1.683 -4.076 156 1HZ LYS 23 HZC LYS 23 -16.877 -0.413 -1.676 157 2HZ LYS 23 HZA LYS 23 -18.471 -0.360 -2.028 158 3HZ LYS 23 HZB LYS 23 -17.736 -1.798 -1.786 159 H VAL 24 HN VAL 24 -11.206 -2.870 -3.819 160 HA VAL 24 HA VAL 24 -12.080 -1.371 -1.404 161 HB VAL 24 HB VAL 24 -9.565 -0.903 -1.165 162 1HG1 VAL 24 HMG VAL 24 -11.248 -2.840 -0.049 163 2HG1 VAL 24 HMG VAL 24 -9.726 -3.691 -0.408 164 3HG1 VAL 24 HMG VAL 24 -9.711 -2.228 0.607 165 1HG2 VAL 24 HMG VAL 24 -9.539 -3.100 -3.178 166 2HG2 VAL 24 HMG VAL 24 -8.441 -1.714 -2.964 167 3HG2 VAL 24 HMG VAL 24 -8.314 -3.125 -1.888 168 H ILE 25 HN ILE 25 -10.481 0.747 -1.466 169 HA ILE 25 HA ILE 25 -10.370 1.887 -4.193 170 HB ILE 25 HB ILE 25 -11.627 3.936 -3.216 171 1HG1 ILE 25 HG1 ILE 25 -13.397 2.587 -1.488 172 2HG1 ILE 25 HG1 ILE 25 -11.761 2.078 -0.983 173 1HG2 ILE 25 HMG ILE 25 -12.487 1.908 -4.767 174 2HG2 ILE 25 HMG ILE 25 -13.631 1.769 -3.405 175 3HG2 ILE 25 HMG ILE 25 -13.493 3.305 -4.301 176 1HD1 ILE 25 HMD ILE 25 -11.610 4.860 -1.378 177 2HD1 ILE 25 HMD ILE 25 -13.143 4.568 -0.513 178 3HD1 ILE 25 HMD ILE 25 -11.605 3.971 0.169 179 H GLY 26 HN GLY 26 -9.174 3.820 -4.330 180 1HA GLY 26 HAR GLY 26 -8.122 5.104 -1.970 181 2HA GLY 26 HAS GLY 26 -6.844 4.244 -2.869 182 H ALA 27 HN ALA 27 -8.077 7.181 -2.445 183 HA ALA 27 HA ALA 27 -8.059 9.160 -3.599 184 1HB ALA 27 HMB ALA 27 -6.203 7.485 -5.141 185 2HB ALA 27 HMB ALA 27 -7.008 8.759 -6.092 186 3HB ALA 27 HMB ALA 27 -6.080 9.188 -4.633 187 H GLY 28 HN GLY 28 -8.195 7.126 -6.493 188 1HA GLY 28 HAS GLY 28 -11.123 7.014 -6.450 189 2HA GLY 28 HAR GLY 28 -10.429 7.954 -7.797 190 H LYS 29 HN LYS 29 -8.540 5.360 -6.484 191 HA LYS 29 HA LYS 29 -8.955 3.701 -8.896 192 1HB LYS 29 HBS LYS 29 -6.938 3.824 -6.701 193 2HB LYS 29 HBR LYS 29 -7.310 2.219 -7.391 194 1HG LYS 29 HGR LYS 29 -6.281 4.670 -8.872 195 2HG LYS 29 HGS LYS 29 -5.400 3.149 -8.550 196 1HD LYS 29 HDS LYS 29 -6.020 2.550 -10.581 197 2HD LYS 29 HDR LYS 29 -7.535 2.165 -9.813 198 1HE LYS 29 HES LYS 29 -8.273 4.545 -10.340 199 2HE LYS 29 HER LYS 29 -6.842 4.602 -11.408 200 1HZ LYS 29 HZA LYS 29 -8.040 2.288 -12.053 201 2HZ LYS 29 HZB LYS 29 -9.321 3.268 -11.786 202 3HZ LYS 29 HZC LYS 29 -8.184 3.688 -12.882 203 H SER 30 HN SER 30 -9.179 1.326 -8.480 204 HA SER 30 HA SER 30 -10.393 0.601 -5.918 205 1HB SER 30 HBR SER 30 -12.004 0.915 -8.282 206 2HB SER 30 HBS SER 30 -11.936 -0.807 -7.808 207 HG SER 30 HG SER 30 -13.489 -0.294 -6.562 208 CH2 TRP 31 CH2 TRP 31 -3.368 0.892 -6.300 209 H TRP 31 HN TRP 31 -10.005 -1.475 -5.334 210 HA TRP 31 HA TRP 31 -8.299 -3.073 -7.166 211 1HB TRP 31 HBS TRP 31 -7.520 -2.847 -4.301 212 2HB TRP 31 HBR TRP 31 -6.532 -3.160 -5.756 213 HD1 TRP 31 HD1 TRP 31 -8.536 -0.086 -4.388 214 HE1 TRP 31 HE1 TRP 31 -7.082 2.009 -4.709 215 HE3 TRP 31 HE3 TRP 31 -4.440 -2.323 -6.410 216 HZ2 TRP 31 HZ2 TRP 31 -4.489 2.589 -5.607 217 HZ3 TRP 31 HZ3 TRP 31 -2.458 -0.952 -6.859 218 HH2 TRP 31 HH2 TRP 31 -2.497 1.466 -6.539 219 H HIS 32 HN ZHI 32 -7.730 -5.217 -6.012 220 HA HIS 32 HA ZHI 32 -10.167 -6.425 -4.870 221 1HB HIS 32 HBS ZHI 32 -7.521 -7.564 -5.805 222 2HB HIS 32 HBR ZHI 32 -8.566 -8.480 -4.681 223 HD2 HIS 32 HD2 ZHI 32 -11.299 -8.755 -5.794 224 HE1 HIS 32 HE1 ZHI 32 -9.707 -9.217 -9.665 225 HE2 HIS 32 HE2 ZHI 32 -11.688 -9.683 -8.179 226 H LYS 33 HN LYS 33 -10.064 -7.579 -2.865 227 HA LYS 33 HA LYS 33 -8.926 -6.279 -0.691 228 1HB LYS 33 HBS LYS 33 -10.740 -7.933 -0.520 229 2HB LYS 33 HBR LYS 33 -9.577 -9.238 -0.893 230 1HG LYS 33 HGR LYS 33 -8.300 -8.623 1.164 231 2HG LYS 33 HGS LYS 33 -9.567 -7.424 1.551 232 1HD LYS 33 HDS LYS 33 -11.076 -9.640 1.176 233 2HD LYS 33 HDR LYS 33 -9.597 -10.368 1.740 234 1HE LYS 33 HES LYS 33 -11.197 -9.897 3.555 235 2HE LYS 33 HER LYS 33 -9.608 -9.104 3.754 236 1HZ LYS 33 HZB LYS 33 -11.167 -7.341 2.379 237 2HZ LYS 33 HZC LYS 33 -12.153 -7.932 3.540 238 3HZ LYS 33 HZA LYS 33 -10.731 -7.242 3.950 239 H SER 34 HN SER 34 -7.483 -8.530 -2.912 240 HA SER 34 HA SER 34 -5.073 -8.741 -1.175 241 1HB SER 34 HBR SER 34 -6.699 -10.791 -1.443 242 2HB SER 34 HBS SER 34 -5.867 -10.962 -3.015 243 HG SER 34 HG SER 34 -4.585 -10.622 -0.433 244 H CYS 35 HN CYS 35 -5.745 -6.904 -3.406 245 HA CYS 35 HA CYS 35 -3.415 -7.606 -5.123 246 1HB CYS 35 HBS CYS 35 -6.030 -6.290 -5.687 247 2HB CYS 35 HBR CYS 35 -4.583 -5.709 -6.563 248 H PHE 36 HN PHE 36 -4.614 -5.515 -2.716 249 HA PHE 36 HA PHE 36 -3.514 -3.098 -3.367 250 1HB PHE 36 HBR PHE 36 -4.579 -4.250 -0.957 251 2HB PHE 36 HBS PHE 36 -3.078 -3.370 -0.549 252 HD1 PHE 36 HD2 PHE 36 -2.967 -0.928 -1.884 253 HD2 PHE 36 HD1 PHE 36 -6.495 -3.144 -1.000 254 HE1 PHE 36 HE2 PHE 36 -4.269 1.174 -1.841 255 HE2 PHE 36 HE1 PHE 36 -7.796 -1.066 -0.875 256 HZ PHE 36 HZ PHE 36 -6.695 1.091 -1.336 257 NH1 ARG 37 NH1 ARG 37 3.422 -7.517 -5.519 258 NH2 ARG 37 NH2 ARG 37 5.572 -6.779 -5.849 259 H ARG 37 HN ARG 37 -1.565 -2.689 -4.074 260 HA ARG 37 HA ARG 37 0.723 -4.197 -2.912 261 1HB ARG 37 HBR ARG 37 -0.231 -4.093 -5.528 262 2HB ARG 37 HBS ARG 37 1.172 -2.986 -5.527 263 1HG ARG 37 HGS ARG 37 2.351 -4.996 -4.290 264 2HG ARG 37 HGR ARG 37 1.058 -5.951 -5.071 265 1HD ARG 37 HDS ARG 37 1.977 -5.761 -7.079 266 2HD ARG 37 HDR ARG 37 2.330 -4.025 -6.855 267 HE ARG 37 HE ARG 37 4.488 -4.595 -6.308 268 1HH1 ARG 37 HH1 ARG 37 2.436 -7.349 -5.513 269 2HH1 ARG 37 HH1 ARG 37 3.778 -8.415 -5.259 270 1HH2 ARG 37 HH2 ARG 37 6.212 -6.051 -6.094 271 2HH2 ARG 37 HH2 ARG 37 5.915 -7.679 -5.580 272 H CYS 38 HN CYS 38 1.712 -2.922 -1.506 273 HA CYS 38 HA CYS 38 2.154 -0.051 -1.861 274 1HB CYS 38 HBS CYS 38 2.065 -1.205 0.358 275 2HB CYS 38 HBR CYS 38 3.589 -2.028 -0.078 276 H ALA 39 HN ALA 39 3.305 0.593 -3.515 277 HA ALA 39 HA ALA 39 5.778 -0.835 -4.260 278 1HB ALA 39 HMB ALA 39 4.020 0.281 -5.844 279 2HB ALA 39 HMB ALA 39 4.903 1.776 -5.444 280 3HB ALA 39 HMB ALA 39 5.764 0.405 -6.189 281 H LYS 40 HN LYS 40 5.638 0.228 -1.625 282 HA LYS 40 HA LYS 40 7.749 2.330 -1.806 283 1HB LYS 40 HBR LYS 40 5.271 2.740 -0.836 284 2HB LYS 40 HBS LYS 40 6.065 2.111 0.636 285 1HG LYS 40 HGR LYS 40 6.991 4.491 -1.020 286 2HG LYS 40 HGS LYS 40 6.147 4.566 0.553 287 1HD LYS 40 HDS LYS 40 8.327 2.885 0.992 288 2HD LYS 40 HDR LYS 40 8.946 4.129 -0.059 289 1HE LYS 40 HES LYS 40 9.165 5.479 1.667 290 2HE LYS 40 HER LYS 40 7.387 5.475 1.838 291 1HZ LYS 40 HZB LYS 40 9.215 3.530 3.071 292 2HZ LYS 40 HZC LYS 40 8.497 4.776 3.845 293 3HZ LYS 40 HZA LYS 40 7.592 3.558 3.243 294 H CYS 41 HN CYS 41 6.397 -0.300 0.209 295 HA CYS 41 HA CYS 41 9.184 -0.923 1.051 296 1HB CYS 41 HBR CYS 41 8.239 -2.477 2.681 297 2HB CYS 41 HBS CYS 41 7.775 -0.780 2.978 298 H GLY 42 HN GLY 42 6.536 -1.714 -0.983 299 1HA GLY 42 HAS GLY 42 6.964 -2.727 -3.091 300 2HA GLY 42 HAR GLY 42 8.404 -3.526 -2.405 301 H LYS 43 HN LYS 43 5.561 -3.540 -0.450 302 HA LYS 43 HA LYS 43 5.562 -6.485 -0.719 303 1HB LYS 43 HBS LYS 43 5.995 -4.974 1.457 304 2HB LYS 43 HBR LYS 43 4.218 -5.114 1.560 305 1HG LYS 43 HGR LYS 43 4.328 -7.501 1.694 306 2HG LYS 43 HGS LYS 43 6.064 -7.509 1.270 307 1HD LYS 43 HDS LYS 43 6.312 -7.768 3.474 308 2HD LYS 43 HDR LYS 43 6.276 -6.028 3.407 309 1HE LYS 43 HES LYS 43 3.770 -7.616 3.880 310 2HE LYS 43 HER LYS 43 4.886 -7.149 5.195 311 1HZ LYS 43 HZC LYS 43 4.523 -4.867 3.850 312 2HZ LYS 43 HZA LYS 43 3.042 -5.546 3.733 313 3HZ LYS 43 HZB LYS 43 3.709 -5.294 5.201 314 H SER 44 HN SER 44 3.707 -7.693 -0.795 315 HA SER 44 HA SER 44 1.142 -6.465 -1.507 316 1HB SER 44 HBR SER 44 2.109 -9.271 -1.015 317 2HB SER 44 HBS SER 44 0.367 -8.885 -0.928 318 HG SER 44 HG SER 44 0.166 -8.679 -2.943 319 H LEU 45 HN LEU 45 -0.531 -6.117 -0.155 320 HA LEU 45 HA LEU 45 0.460 -5.466 2.550 321 1HB LEU 45 HBS LEU 45 -0.981 -4.198 0.419 322 2HB LEU 45 HBR LEU 45 -2.004 -4.216 1.879 323 HG LEU 45 HG LEU 45 0.615 -2.805 1.402 324 1HD1 LEU 45 HMD LEU 45 -2.184 -2.156 1.572 325 2HD1 LEU 45 HMD LEU 45 -1.281 -1.316 2.859 326 3HD1 LEU 45 HMD LEU 45 -0.797 -1.118 1.154 327 1HD2 LEU 45 HMD LEU 45 -0.234 -4.086 3.856 328 2HD2 LEU 45 HMD LEU 45 1.243 -3.156 3.508 329 3HD2 LEU 45 HMD LEU 45 -0.237 -2.315 4.040 330 H GLU 46 HN GLU 46 -1.877 -4.810 3.761 331 HA GLU 46 HA GLU 46 -3.477 -7.334 3.868 332 1HB GLU 46 HBR GLU 46 -3.361 -5.457 6.179 333 2HB GLU 46 HBS GLU 46 -3.784 -7.078 6.098 334 1HG GLU 46 HGS GLU 46 -1.331 -7.540 5.375 335 2HG GLU 46 HGR GLU 46 -0.960 -6.000 6.198 336 H SER 47 HN SER 47 -5.638 -6.568 5.140 337 HA SER 47 HA SER 47 -6.969 -5.332 2.962 338 1HB SER 47 HBS SER 47 -8.455 -5.599 5.507 339 2HB SER 47 HBR SER 47 -8.865 -6.147 3.856 340 HG SER 47 HG SER 47 -7.192 -7.769 4.043 341 H THR 48 HN THR 48 -6.669 -4.300 6.380 342 HA THR 48 HA THR 48 -7.575 -1.594 5.528 343 HB THR 48 HB THR 48 -9.271 -2.812 6.890 344 HG1 THR 48 HG1 THR 48 -9.681 -1.301 7.918 345 1HG2 THR 48 HMG THR 48 -7.090 -2.923 8.981 346 2HG2 THR 48 HMG THR 48 -8.823 -3.082 9.361 347 3HG2 THR 48 HMG THR 48 -8.033 -4.271 8.295 348 H THR 49 HN THR 49 -4.862 -2.327 5.441 349 HA THR 49 HA THR 49 -3.859 -0.288 7.356 350 HB THR 49 HB THR 49 -3.262 -2.511 8.289 351 HG1 THR 49 HG1 THR 49 -1.463 -2.042 8.641 352 1HG2 THR 49 HMG THR 49 -2.966 -3.411 5.720 353 2HG2 THR 49 HMG THR 49 -1.274 -3.189 6.234 354 3HG2 THR 49 HMG THR 49 -2.362 -4.237 7.180 355 H LEU 50 HN LEU 50 -4.305 0.941 5.329 356 HA LEU 50 HA LEU 50 -2.052 0.820 3.410 357 1HB LEU 50 HBR LEU 50 -3.452 0.395 1.578 358 2HB LEU 50 HBS LEU 50 -3.902 -0.794 2.834 359 HG LEU 50 HG LEU 50 -5.748 1.088 3.333 360 1HD1 LEU 50 HMD LEU 50 -4.731 1.591 0.597 361 2HD1 LEU 50 HMD LEU 50 -6.500 1.448 0.751 362 3HD1 LEU 50 HMD LEU 50 -5.617 2.661 1.713 363 1HD2 LEU 50 HMD LEU 50 -5.593 -1.283 1.512 364 2HD2 LEU 50 HMD LEU 50 -6.490 -1.065 3.036 365 3HD2 LEU 50 HMD LEU 50 -7.092 -0.320 1.533 366 H ALA 51 HN ALA 51 -2.204 2.602 1.810 367 HA ALA 51 HA ALA 51 -3.773 4.972 2.628 368 1HB ALA 51 HMB ALA 51 -1.356 4.505 3.791 369 2HB ALA 51 HMB ALA 51 -0.878 5.451 2.359 370 3HB ALA 51 HMB ALA 51 -2.064 6.115 3.511 371 H ASP 52 HN ASP 52 -4.650 5.538 0.781 372 HA ASP 52 HA ASP 52 -3.194 5.241 -1.695 373 1HB ASP 52 HBS ASP 52 -5.276 5.996 -2.756 374 2HB ASP 52 HBR ASP 52 -5.469 4.593 -1.666 375 H LYS 53 HN LYS 53 -3.122 6.943 -3.336 376 HA LYS 53 HA LYS 53 -3.556 9.656 -2.687 377 1HB LYS 53 HBS LYS 53 -1.339 9.121 -1.423 378 2HB LYS 53 HBR LYS 53 -0.610 9.157 -3.056 379 1HG LYS 53 HGR LYS 53 -0.400 11.328 -1.898 380 2HG LYS 53 HGS LYS 53 -1.392 11.454 -3.379 381 1HD LYS 53 HDS LYS 53 -3.430 11.327 -2.008 382 2HD LYS 53 HDR LYS 53 -2.450 11.239 -0.570 383 1HE LYS 53 HES LYS 53 -1.416 13.480 -1.622 384 2HE LYS 53 HER LYS 53 -3.074 13.547 -2.283 385 1HZ LYS 53 HZC LYS 53 -2.561 13.057 0.557 386 2HZ LYS 53 HZA LYS 53 -2.685 14.571 -0.043 387 3HZ LYS 53 HZB LYS 53 -3.948 13.543 -0.154 388 H ASP 54 HN ASP 54 -3.891 10.694 -4.523 389 HA ASP 54 HA ASP 54 -3.909 11.267 -6.708 390 1HB ASP 54 HBS ASP 54 -1.152 10.582 -6.166 391 2HB ASP 54 HBR ASP 54 -1.600 10.276 -7.869 392 H GLY 55 HN GLY 55 -1.965 8.530 -7.632 393 1HA GLY 55 HAR GLY 55 -4.307 6.773 -7.926 394 2HA GLY 55 HAS GLY 55 -3.430 7.170 -9.428 395 H GLU 56 HN GLU 56 -1.570 7.168 -6.525 396 HA GLU 56 HA GLU 56 -0.862 4.307 -6.811 397 1HB GLU 56 HBR GLU 56 1.128 6.545 -6.375 398 2HB GLU 56 HBS GLU 56 1.435 4.898 -6.287 399 1HG GLU 56 HGS GLU 56 2.144 5.052 -8.381 400 2HG GLU 56 HGR GLU 56 0.424 4.850 -8.811 401 H ILE 57 HN ILE 57 0.723 3.939 -4.746 402 HA ILE 57 HA ILE 57 -0.694 4.887 -2.335 403 HB ILE 57 HB ILE 57 -1.652 2.662 -1.899 404 1HG1 ILE 57 HG1 ILE 57 -0.545 1.917 -4.634 405 2HG1 ILE 57 HG1 ILE 57 0.024 1.317 -3.050 406 1HG2 ILE 57 HMG ILE 57 -2.882 4.434 -3.281 407 2HG2 ILE 57 HMG ILE 57 -2.555 3.376 -4.680 408 3HG2 ILE 57 HMG ILE 57 -3.511 2.765 -3.302 409 1HD1 ILE 57 HMD ILE 57 -2.848 0.886 -3.597 410 2HD1 ILE 57 HMD ILE 57 -1.724 0.004 -4.665 411 3HD1 ILE 57 HMD ILE 57 -1.626 -0.207 -2.896 412 OH TYR 58 OH TYR 58 2.090 9.477 1.156 413 H TYR 58 HN TYR 58 0.419 4.572 -0.522 414 HA TYR 58 HA TYR 58 2.194 2.237 -0.416 415 1HB TYR 58 HBS TYR 58 3.603 3.523 1.334 416 2HB TYR 58 HBR TYR 58 3.910 3.832 -0.397 417 HD1 TYR 58 HD2 TYR 58 3.041 5.932 -1.428 418 HD2 TYR 58 HD1 TYR 58 2.817 5.298 2.771 419 HE1 TYR 58 HE2 TYR 58 2.468 8.297 -1.110 420 HE2 TYR 58 HE1 TYR 58 2.239 7.664 3.103 421 HH TYR 58 HH TYR 58 1.023 9.554 0.956 422 H CYS 59 HN CYS 59 2.622 1.895 2.114 423 HA CYS 59 HA CYS 59 -0.198 1.370 2.716 424 1HB CYS 59 HBR CYS 59 0.354 -0.759 3.360 425 2HB CYS 59 HBS CYS 59 1.255 -0.403 1.866 426 H LYS 60 HN LYS 60 -0.937 0.804 4.823 427 HA LYS 60 HA LYS 60 0.051 2.697 6.886 428 1HB LYS 60 HBR LYS 60 -2.503 1.931 6.315 429 2HB LYS 60 HBS LYS 60 -2.060 0.732 7.561 430 1HG LYS 60 HGR LYS 60 -1.437 2.572 9.093 431 2HG LYS 60 HGS LYS 60 -1.927 3.758 7.849 432 1HD LYS 60 HDS LYS 60 -4.044 1.863 8.308 433 2HD LYS 60 HDR LYS 60 -3.500 2.516 9.829 434 1HE LYS 60 HES LYS 60 -4.768 4.282 9.463 435 2HE LYS 60 HER LYS 60 -3.617 4.732 8.172 436 1HZ LYS 60 HZC LYS 60 -5.066 3.079 6.837 437 2HZ LYS 60 HZA LYS 60 -6.205 3.434 7.952 438 3HZ LYS 60 HZB LYS 60 -5.556 4.623 7.040 439 H GLY 61 HN GLY 61 0.408 -0.490 5.702 440 1HA GLY 61 HAR GLY 61 1.744 -1.688 7.924 441 2HA GLY 61 HAS GLY 61 2.041 -2.011 6.195 442 H CYS 62 HN CYS 62 2.414 1.168 6.200 443 HA CYS 62 HA CYS 62 5.313 0.979 6.708 444 1HB CYS 62 HBS CYS 62 3.567 1.942 4.566 445 2HB CYS 62 HBR CYS 62 4.814 3.132 5.033 446 OH TYR 63 OH TYR 63 1.286 10.466 10.179 447 H TYR 63 HN TYR 63 2.669 3.377 6.690 448 HA TYR 63 HA TYR 63 3.772 5.205 8.563 449 1HB TYR 63 HBS TYR 63 1.532 5.211 7.116 450 2HB TYR 63 HBR TYR 63 0.846 4.559 8.631 451 HD1 TYR 63 HD2 TYR 63 2.881 7.403 7.312 452 HD2 TYR 63 HD1 TYR 63 0.286 6.045 10.395 453 HE1 TYR 63 HE2 TYR 63 2.717 9.696 8.172 454 HE2 TYR 63 HE1 TYR 63 0.129 8.333 11.278 455 HH TYR 63 HH TYR 63 1.125 11.017 9.254 456 H ALA 64 HN ALA 64 2.753 1.946 8.875 457 HA ALA 64 HA ALA 64 2.762 2.041 11.816 458 1HB ALA 64 HMB ALA 64 2.591 -0.196 9.786 459 2HB ALA 64 HMB ALA 64 2.700 -0.460 11.545 460 3HB ALA 64 HMB ALA 64 1.313 0.427 10.861 461 H LYS 65 HN LYS 65 4.649 0.160 9.416 462 HA LYS 65 HA LYS 65 6.517 -0.700 11.268 463 1HB LYS 65 HBR LYS 65 6.309 -0.683 8.326 464 2HB LYS 65 HBS LYS 65 7.981 -0.755 8.954 465 1HG LYS 65 HGR LYS 65 5.714 -2.672 9.627 466 2HG LYS 65 HGS LYS 65 7.106 -3.006 8.558 467 1HD LYS 65 HDS LYS 65 7.831 -2.085 11.251 468 2HD LYS 65 HDR LYS 65 6.925 -3.572 11.227 469 1HE LYS 65 HES LYS 65 8.506 -4.661 9.825 470 2HE LYS 65 HER LYS 65 9.361 -3.120 9.531 471 1HZ LYS 65 HZA LYS 65 9.075 -4.063 12.262 472 2HZ LYS 65 HZB LYS 65 10.192 -4.780 11.309 473 3HZ LYS 65 HZC LYS 65 10.268 -3.172 11.588 474 H ASN 66 HN ASN 66 6.509 2.226 9.311 475 HA ASN 66 HA ASN 66 8.851 3.130 10.881 476 1HB ASN 66 HBS ASN 66 9.534 2.853 8.567 477 2HB ASN 66 HBR ASN 66 8.239 3.969 8.047 478 1HD2 ASN 66 HD2 ASN 66 11.515 5.449 10.110 479 2HD2 ASN 66 HD2 ASN 66 10.967 3.830 10.393 480 H PHE 67 HN PHE 67 6.681 3.320 12.171 481 HA PHE 67 HA PHE 67 4.920 5.384 11.680 482 1HB PHE 67 HBR PHE 67 4.405 5.458 14.074 483 2HB PHE 67 HBS PHE 67 4.562 3.770 13.508 484 HD1 PHE 67 HD1 PHE 67 6.232 6.517 15.261 485 HD2 PHE 67 HD2 PHE 67 6.189 2.309 14.591 486 HE1 PHE 67 HE1 PHE 67 7.941 6.244 16.999 487 HE2 PHE 67 HE2 PHE 67 7.908 2.006 16.344 488 HZ PHE 67 HZ PHE 67 8.825 3.997 17.501 489 H GLY 68 HN GLY 68 8.231 5.601 12.560 490 1HA GLY 68 HAR GLY 68 8.120 8.535 12.778 491 2HA GLY 68 HAS GLY 68 8.662 7.656 14.235 492 HA PRO 69 HA PRO 69 11.843 7.200 10.528 493 1HB PRO 69 HBR PRO 69 11.657 9.636 9.232 494 2HB PRO 69 HBS PRO 69 11.546 8.140 8.568 495 1HG PRO 69 HGS PRO 69 9.535 9.873 8.821 496 2HG PRO 69 HGR PRO 69 9.372 8.256 8.440 497 1HD PRO 69 HDS PRO 69 8.846 9.540 10.885 498 2HD PRO 69 HDR PRO 69 8.306 8.068 10.358 499 H LYS 70 HN LYS 70 13.945 7.712 10.749 500 HA LYS 70 HA LYS 70 14.868 10.245 11.452 501 1HB LYS 70 HBS LYS 70 13.746 9.864 13.627 502 2HB LYS 70 HBR LYS 70 14.759 8.412 13.870 503 1HG LYS 70 HGR LYS 70 16.196 9.769 14.933 504 2HG LYS 70 HGS LYS 70 16.616 10.407 13.316 505 1HD LYS 70 HDS LYS 70 14.680 12.034 13.633 506 2HD LYS 70 HDR LYS 70 14.656 11.524 15.299 507 1HE LYS 70 HES LYS 70 16.156 13.084 15.732 508 2HE LYS 70 HER LYS 70 17.326 12.072 14.840 509 1HZ LYS 70 HZB LYS 70 15.634 14.161 13.650 510 2HZ LYS 70 HZC LYS 70 17.224 14.312 13.990 511 3HZ LYS 70 HZA LYS 70 16.728 13.249 12.852 512 H GLY 71 HN GLY 71 15.787 7.184 13.037 513 1HA GLY 71 HAS GLY 71 17.403 6.146 11.012 514 2HA GLY 71 HAR GLY 71 18.483 7.134 12.032 515 H PHE 72 HN PHE 72 18.493 4.259 11.661 516 HA PHE 72 HA PHE 72 19.070 3.630 14.352 517 1HB PHE 72 HBS PHE 72 16.606 3.246 14.552 518 2HB PHE 72 HBR PHE 72 16.728 2.003 13.273 519 HD1 PHE 72 HD1 PHE 72 18.016 2.997 16.572 520 HD2 PHE 72 HD2 PHE 72 17.254 -0.263 13.935 521 HE1 PHE 72 HE1 PHE 72 18.692 1.436 18.339 522 HE2 PHE 72 HE2 PHE 72 17.927 -1.857 15.701 523 HZ PHE 72 HZ PHE 72 18.707 -0.988 17.889 524 H GLY 73 HN GLY 73 20.783 2.414 14.230 525 1HA GLY 73 HAR GLY 73 20.922 -0.126 13.221 526 2HA GLY 73 HAS GLY 73 21.522 0.871 11.868 527 H PHE 74 HN PHE 74 21.854 1.326 15.397 528 HA PHE 74 HA PHE 74 23.630 1.223 16.816 529 1HB PHE 74 HBR PHE 74 24.431 -0.691 14.666 530 2HB PHE 74 HBS PHE 74 25.736 -0.079 15.723 531 HD1 PHE 74 HD2 PHE 74 22.414 -1.862 15.823 532 HD2 PHE 74 HD1 PHE 74 26.045 -0.856 17.811 533 HE1 PHE 74 HE2 PHE 74 21.825 -3.402 17.667 534 HE2 PHE 74 HE1 PHE 74 25.483 -2.374 19.654 535 HZ PHE 74 HZ PHE 74 23.345 -3.602 19.615 536 H GLY 75 HN GLY 75 25.366 1.284 13.692 537 1HA GLY 75 HAS GLY 75 27.189 3.369 14.685 538 2HA GLY 75 HAR GLY 75 27.251 2.548 13.102 539 H GLN 76 HN GLN 76 27.435 5.384 13.658 540 HA GLN 76 HA GLN 76 24.940 6.557 12.808 541 1HB GLN 76 HBS GLN 76 26.883 7.553 14.285 542 2HB GLN 76 HBR GLN 76 27.495 8.098 12.698 543 1HG GLN 76 HGS GLN 76 25.879 9.643 12.454 544 2HG GLN 76 HGR GLN 76 24.626 8.600 13.183 545 1HE2 GLN 76 HE2 GLN 76 26.470 11.524 15.277 546 2HE2 GLN 76 HE2 GLN 76 26.795 11.204 13.606 547 H GLY 77 HN GLY 77 28.204 6.580 11.328 548 1HA GLY 77 HAR GLY 77 28.162 5.936 8.805 549 2HA GLY 77 HAS GLY 77 26.906 7.199 8.723 550 H ALA 78 HN ALA 78 27.998 8.963 10.669 551 HA ALA 78 HA ALA 78 30.538 9.839 9.374 552 1HB ALA 78 HMB ALA 78 28.581 11.424 9.328 553 2HB ALA 78 HMB ALA 78 28.696 11.502 11.104 554 3HB ALA 78 HMB ALA 78 30.063 12.045 10.098 555 H GLY 79 HN GLY 79 31.970 8.620 10.492 556 1HA GLY 79 HAR GLY 79 31.800 8.614 13.469 557 2HA GLY 79 HAS GLY 79 32.503 7.320 12.463 558 H ALA 80 HN ALA 80 34.467 7.814 11.257 559 HA ALA 80 HA ALA 80 36.177 10.017 12.118 560 1HB ALA 80 HMB ALA 80 35.862 8.118 13.988 561 2HB ALA 80 HMB ALA 80 37.161 7.367 13.026 562 3HB ALA 80 HMB ALA 80 37.392 8.992 13.719 563 H LEU 81 HN LEU 81 35.283 8.902 9.630 564 HA LEU 81 HA LEU 81 37.614 7.593 8.432 565 1HB LEU 81 HBR LEU 81 36.367 7.619 6.455 566 2HB LEU 81 HBS LEU 81 35.192 7.301 7.763 567 HG LEU 81 HG LEU 81 35.006 10.016 7.488 568 1HD1 LEU 81 HMD LEU 81 36.509 9.560 5.370 569 2HD1 LEU 81 HMD LEU 81 34.968 9.015 4.660 570 3HD1 LEU 81 HMD LEU 81 35.125 10.677 5.282 571 1HD2 LEU 81 HMD LEU 81 33.263 8.226 7.665 572 2HD2 LEU 81 HMD LEU 81 32.875 9.511 6.493 573 3HD2 LEU 81 HMD LEU 81 33.462 7.929 5.918 574 H ILE 82 HN ILE 82 36.172 10.825 8.703 575 HA ILE 82 HA ILE 82 36.986 12.917 8.307 576 HB ILE 82 HB ILE 82 38.311 12.105 10.230 577 1HG1 ILE 82 HG1 ILE 82 40.225 13.787 9.915 578 2HG1 ILE 82 HG1 ILE 82 39.587 14.024 8.263 579 1HG2 ILE 82 HMG ILE 82 40.383 11.330 8.169 580 2HG2 ILE 82 HMG ILE 82 40.721 11.540 9.908 581 3HG2 ILE 82 HMG ILE 82 39.577 10.284 9.368 582 1HD1 ILE 82 HMD ILE 82 37.332 14.295 9.820 583 2HD1 ILE 82 HMD ILE 82 38.602 15.027 10.838 584 3HD1 ILE 82 HMD ILE 82 38.327 15.631 9.182 585 H HIS 83 HN HIS 83 36.466 12.190 5.959 586 HA HIS 83 HA HIS 83 36.866 12.814 3.805 587 1HB HIS 83 HBS HIS 83 39.311 14.141 5.045 588 2HB HIS 83 HBR HIS 83 38.885 14.257 3.313 589 HD1 HIS 83 HD1 HIS 83 37.117 14.942 6.685 590 HD2 HIS 83 HD2 HIS 83 37.420 16.435 2.808 591 HE1 HIS 83 HE1 HIS 83 35.829 17.092 6.652 592 HE2 HIS 83 HE2 HIS 83 36.029 18.011 4.315 593 H SER 84 HN SER 84 40.274 12.447 4.762 594 HA SER 84 HA SER 84 40.741 10.988 2.325 595 1HB SER 84 HBR SER 84 42.357 12.333 4.385 596 2HB SER 84 HBS SER 84 43.111 10.875 3.675 597 HG SER 84 HG SER 84 42.648 13.426 2.688 598 H GLN 85 HN GLN 85 40.315 10.164 5.682 599 HA GLN 85 HA GLN 85 40.277 8.171 6.800 600 1HB GLN 85 HBS GLN 85 39.310 7.298 4.528 601 2HB GLN 85 HBR GLN 85 40.930 6.564 4.360 602 1HG GLN 85 HGS GLN 85 40.643 5.197 6.225 603 2HG GLN 85 HGR GLN 85 39.310 6.195 6.871 604 1HE2 GLN 85 HE2 GLN 85 36.820 4.845 4.704 605 2HE2 GLN 85 HE2 GLN 85 37.334 6.302 5.485 Start of MODEL 2 Raw file had 605 H/Q atoms Start of MODEL 2 1 1H MET 1 HNB MET 1 -14.799 6.306 -21.869 2 2H MET 1 HN MET 1 -13.189 6.580 -21.916 3 3H MET 1 HNC MET 1 -14.126 6.990 -23.190 4 HA MET 1 HA MET 1 -14.649 4.757 -23.667 5 1HB MET 1 HBS MET 1 -11.946 5.872 -23.724 6 2HB MET 1 HBR MET 1 -11.952 4.090 -23.702 7 1HG MET 1 HGS MET 1 -12.082 4.590 -26.006 8 2HG MET 1 HGR MET 1 -13.767 4.261 -25.544 9 1HE MET 1 HME MET 1 -15.415 5.621 -25.196 10 2HE MET 1 HME MET 1 -15.275 7.312 -24.651 11 3HE MET 1 HME MET 1 -15.709 6.954 -26.342 12 H ALA 2 HN ALA 2 -15.041 2.799 -22.902 13 HA ALA 2 HA ALA 2 -13.336 1.492 -21.034 14 1HB ALA 2 HMB ALA 2 -14.571 2.996 -19.471 15 2HB ALA 2 HMB ALA 2 -16.079 2.175 -19.948 16 3HB ALA 2 HMB ALA 2 -14.780 1.256 -19.145 17 H GLN 3 HN GLN 3 -13.953 -0.699 -20.686 18 HA GLN 3 HA GLN 3 -15.815 -1.767 -22.708 19 1HB GLN 3 HBR GLN 3 -13.455 -2.777 -21.430 20 2HB GLN 3 HBS GLN 3 -14.835 -3.855 -21.078 21 1HG GLN 3 HGS GLN 3 -13.893 -2.958 -23.817 22 2HG GLN 3 HGR GLN 3 -13.651 -4.569 -23.084 23 1HE2 GLN 3 HE2 GLN 3 -16.647 -4.232 -25.467 24 2HE2 GLN 3 HE2 GLN 3 -15.085 -3.488 -25.538 25 H LYS 4 HN LYS 4 -17.609 -2.965 -22.216 26 HA LYS 4 HA LYS 4 -19.084 -2.171 -19.945 27 1HB LYS 4 HBS LYS 4 -19.999 -2.967 -22.159 28 2HB LYS 4 HBR LYS 4 -19.627 -4.632 -21.628 29 1HG LYS 4 HGR LYS 4 -21.278 -2.880 -19.830 30 2HG LYS 4 HGS LYS 4 -22.040 -3.570 -21.291 31 1HD LYS 4 HDS LYS 4 -20.633 -5.163 -19.145 32 2HD LYS 4 HDR LYS 4 -22.352 -4.889 -19.231 33 1HE LYS 4 HES LYS 4 -22.306 -6.888 -20.270 34 2HE LYS 4 HER LYS 4 -22.038 -5.828 -21.684 35 1HZ LYS 4 HZB LYS 4 -19.730 -6.750 -20.190 36 2HZ LYS 4 HZC LYS 4 -20.476 -7.816 -21.176 37 3HZ LYS 4 HZA LYS 4 -19.878 -6.423 -21.783 38 H VAL 5 HN VAL 5 -19.387 -2.992 -17.990 39 HA VAL 5 HA VAL 5 -17.921 -5.491 -17.318 40 HB VAL 5 HB VAL 5 -17.806 -4.436 -14.977 41 1HG1 VAL 5 HMG VAL 5 -15.861 -4.894 -16.437 42 2HG1 VAL 5 HMG VAL 5 -16.034 -3.267 -17.136 43 3HG1 VAL 5 HMG VAL 5 -15.646 -3.456 -15.410 44 1HG2 VAL 5 HMG VAL 5 -19.294 -2.473 -15.778 45 2HG2 VAL 5 HMG VAL 5 -17.928 -2.150 -14.683 46 3HG2 VAL 5 HMG VAL 5 -17.775 -1.807 -16.424 47 H GLY 6 HN GLY 6 -18.928 -6.965 -16.071 48 1HA GLY 6 HAS GLY 6 -21.615 -6.287 -14.980 49 2HA GLY 6 HAR GLY 6 -21.367 -7.822 -15.854 50 H GLY 7 HN GLY 7 -22.223 -7.753 -13.220 51 1HA GLY 7 HAR GLY 7 -21.438 -9.300 -11.430 52 2HA GLY 7 HAS GLY 7 -19.821 -8.578 -11.639 53 H SER 8 HN SER 8 -19.291 -6.944 -10.364 54 HA SER 8 HA SER 8 -21.419 -5.422 -8.960 55 1HB SER 8 HBS SER 8 -20.887 -7.337 -7.572 56 2HB SER 8 HBR SER 8 -19.148 -6.928 -7.629 57 HG SER 8 HG SER 8 -19.433 -5.808 -5.954 58 H ASP 9 HN ASP 9 -17.856 -5.807 -8.881 59 HA ASP 9 HA ASP 9 -17.430 -3.164 -9.831 60 1HB ASP 9 HBS ASP 9 -18.131 -2.862 -7.350 61 2HB ASP 9 HBR ASP 9 -16.458 -3.395 -7.016 62 H GLY 10 HN GLY 10 -15.642 -3.177 -10.922 63 1HA GLY 10 HAS GLY 10 -14.139 -5.717 -10.765 64 2HA GLY 10 HAR GLY 10 -14.454 -4.750 -12.229 65 H CYS 11 HN CYS 11 -12.003 -5.476 -12.160 66 HA CYS 11 HA CYS 11 -10.377 -3.551 -10.586 67 1HB CYS 11 HBS CYS 11 -10.441 -6.056 -10.034 68 2HB CYS 11 HBR CYS 11 -9.539 -6.277 -11.560 69 HA PRO 12 HA PRO 12 -8.794 -2.136 -14.511 70 1HB PRO 12 HBR PRO 12 -7.537 -0.109 -13.248 71 2HB PRO 12 HBS PRO 12 -8.953 0.011 -14.069 72 1HG PRO 12 HGS PRO 12 -8.550 -0.013 -11.311 73 2HG PRO 12 HGR PRO 12 -9.868 0.552 -12.164 74 1HD PRO 12 HDS PRO 12 -9.824 -1.730 -10.775 75 2HD PRO 12 HDR PRO 12 -10.932 -1.360 -11.946 76 NH1 ARG 13 NH1 ARG 13 -1.943 -0.884 -10.336 77 NH2 ARG 13 NH2 ARG 13 -1.509 -0.689 -12.584 78 H ARG 13 HN ARG 13 -7.482 -3.404 -11.757 79 HA ARG 13 HA ARG 13 -4.728 -2.846 -12.423 80 1HB ARG 13 HBS ARG 13 -6.126 -3.452 -10.103 81 2HB ARG 13 HBR ARG 13 -5.159 -4.924 -10.411 82 1HG ARG 13 HGS ARG 13 -4.132 -2.086 -10.091 83 2HG ARG 13 HGR ARG 13 -3.930 -3.445 -8.950 84 1HD ARG 13 HDS ARG 13 -1.943 -3.605 -9.984 85 2HD ARG 13 HDR ARG 13 -2.904 -4.569 -11.140 86 HE ARG 13 HE ARG 13 -2.533 -2.944 -12.724 87 1HH1 ARG 13 HH1 ARG 13 -2.284 -1.412 -9.559 88 2HH1 ARG 13 HH1 ARG 13 -1.601 0.046 -10.198 89 1HH2 ARG 13 HH2 ARG 13 -1.522 -1.073 -13.507 90 2HH2 ARG 13 HH2 ARG 13 -1.173 0.240 -12.432 91 H CYS 14 HN CYS 14 -6.520 -5.920 -11.942 92 HA CYS 14 HA CYS 14 -4.323 -7.329 -13.357 93 1HB CYS 14 HBR CYS 14 -5.372 -9.392 -12.539 94 2HB CYS 14 HBS CYS 14 -4.815 -8.298 -11.243 95 H GLY 15 HN GLY 15 -7.549 -6.168 -13.683 96 1HA GLY 15 HAR GLY 15 -8.423 -5.808 -15.868 97 2HA GLY 15 HAS GLY 15 -7.606 -7.291 -16.429 98 H GLN 16 HN GLN 16 -8.584 -8.539 -13.766 99 HA GLN 16 HA GLN 16 -11.125 -9.593 -14.672 100 1HB GLN 16 HBS GLN 16 -9.379 -9.972 -12.299 101 2HB GLN 16 HBR GLN 16 -11.131 -10.257 -12.083 102 1HG GLN 16 HGS GLN 16 -11.165 -11.987 -13.659 103 2HG GLN 16 HGR GLN 16 -9.594 -11.503 -14.358 104 1HE2 GLN 16 HE2 GLN 16 -8.204 -14.167 -12.629 105 2HE2 GLN 16 HE2 GLN 16 -8.631 -13.466 -14.154 106 H ALA 17 HN ALA 17 -12.999 -9.508 -13.065 107 HA ALA 17 HA ALA 17 -13.166 -7.020 -11.531 108 1HB ALA 17 HMB ALA 17 -15.017 -7.672 -13.829 109 2HB ALA 17 HMB ALA 17 -15.489 -6.607 -12.480 110 3HB ALA 17 HMB ALA 17 -14.105 -6.173 -13.515 111 H VAL 18 HN VAL 18 -14.508 -7.186 -9.794 112 HA VAL 18 HA VAL 18 -14.859 -9.985 -9.068 113 HB VAL 18 HB VAL 18 -15.109 -7.699 -7.138 114 1HG1 VAL 18 HMG VAL 18 -14.599 -10.591 -7.001 115 2HG1 VAL 18 HMG VAL 18 -13.541 -9.595 -5.972 116 3HG1 VAL 18 HMG VAL 18 -15.311 -9.478 -5.807 117 1HG2 VAL 18 HMG VAL 18 -12.686 -8.432 -8.678 118 2HG2 VAL 18 HMG VAL 18 -13.157 -6.891 -7.924 119 3HG2 VAL 18 HMG VAL 18 -12.486 -8.199 -6.923 120 OH TYR 19 OH TYR 19 -24.598 -12.150 -9.127 121 H TYR 19 HN TYR 19 -16.623 -10.824 -7.933 122 HA TYR 19 HA TYR 19 -19.182 -9.620 -8.630 123 1HB TYR 19 HBR TYR 19 -18.453 -12.127 -8.744 124 2HB TYR 19 HBS TYR 19 -18.867 -12.141 -7.006 125 HD1 TYR 19 HD1 TYR 19 -20.309 -11.362 -10.382 126 HD2 TYR 19 HD2 TYR 19 -21.100 -12.350 -6.322 127 HE1 TYR 19 HE1 TYR 19 -22.696 -11.605 -10.912 128 HE2 TYR 19 HE2 TYR 19 -23.490 -12.571 -6.833 129 HH TYR 19 HH TYR 19 -24.699 -13.067 -9.705 130 H ALA 20 HN ALA 20 -17.717 -8.078 -6.783 131 HA ALA 20 HA ALA 20 -17.862 -7.016 -4.756 132 1HB ALA 20 HMB ALA 20 -20.503 -7.683 -5.303 133 2HB ALA 20 HMB ALA 20 -20.214 -8.346 -3.675 134 3HB ALA 20 HMB ALA 20 -19.913 -6.621 -4.000 135 H ALA 21 HN ALA 21 -15.982 -8.412 -4.465 136 HA ALA 21 HA ALA 21 -16.421 -10.530 -2.441 137 1HB ALA 21 HMB ALA 21 -16.039 -11.304 -4.971 138 2HB ALA 21 HMB ALA 21 -14.339 -11.060 -4.496 139 3HB ALA 21 HMB ALA 21 -15.371 -12.180 -3.570 140 H GLU 22 HN GLU 22 -13.845 -8.873 -4.325 141 HA GLU 22 HA GLU 22 -12.275 -8.654 -1.790 142 1HB GLU 22 HBS GLU 22 -11.144 -9.343 -4.446 143 2HB GLU 22 HBR GLU 22 -10.358 -9.467 -2.969 144 1HG GLU 22 HGS GLU 22 -12.506 -11.144 -2.572 145 2HG GLU 22 HGR GLU 22 -12.282 -11.362 -4.329 146 H LYS 23 HN LYS 23 -13.900 -6.842 -3.691 147 HA LYS 23 HA LYS 23 -11.799 -5.272 -5.013 148 1HB LYS 23 HBS LYS 23 -13.741 -4.004 -5.962 149 2HB LYS 23 HBR LYS 23 -13.723 -5.744 -6.363 150 1HG LYS 23 HGR LYS 23 -15.897 -5.670 -5.774 151 2HG LYS 23 HGS LYS 23 -15.269 -5.734 -4.101 152 1HD LYS 23 HDS LYS 23 -15.301 -3.023 -5.118 153 2HD LYS 23 HDR LYS 23 -16.866 -3.768 -5.284 154 1HE LYS 23 HES LYS 23 -15.306 -3.746 -2.705 155 2HE LYS 23 HER LYS 23 -16.552 -2.552 -3.164 156 1HZ LYS 23 HZB LYS 23 -17.893 -4.739 -3.541 157 2HZ LYS 23 HZC LYS 23 -16.858 -5.331 -2.425 158 3HZ LYS 23 HZA LYS 23 -17.800 -4.045 -2.065 159 H VAL 24 HN VAL 24 -11.878 -2.924 -4.969 160 HA VAL 24 HA VAL 24 -12.082 -1.925 -2.204 161 HB VAL 24 HB VAL 24 -10.332 -3.790 -2.655 162 1HG1 VAL 24 HMG VAL 24 -9.330 -2.222 -4.581 163 2HG1 VAL 24 HMG VAL 24 -8.359 -1.635 -3.209 164 3HG1 VAL 24 HMG VAL 24 -8.346 -3.364 -3.632 165 1HG2 VAL 24 HMG VAL 24 -9.745 -1.259 -1.105 166 2HG2 VAL 24 HMG VAL 24 -10.534 -2.750 -0.539 167 3HG2 VAL 24 HMG VAL 24 -8.806 -2.764 -0.968 168 H ILE 25 HN ILE 25 -10.713 0.119 -1.987 169 HA ILE 25 HA ILE 25 -10.630 1.667 -4.527 170 HB ILE 25 HB ILE 25 -12.856 1.920 -3.410 171 1HG1 ILE 25 HG1 ILE 25 -12.083 4.639 -3.037 172 2HG1 ILE 25 HG1 ILE 25 -11.007 3.946 -4.283 173 1HG2 ILE 25 HMG ILE 25 -11.933 1.704 -1.054 174 2HG2 ILE 25 HMG ILE 25 -11.464 3.418 -1.195 175 3HG2 ILE 25 HMG ILE 25 -13.179 2.949 -1.326 176 1HD1 ILE 25 HMD ILE 25 -13.659 3.091 -4.863 177 2HD1 ILE 25 HMD ILE 25 -13.709 4.844 -4.533 178 3HD1 ILE 25 HMD ILE 25 -12.617 4.204 -5.789 179 H GLY 26 HN GLY 26 -9.123 3.221 -4.651 180 1HA GLY 26 HAR GLY 26 -7.958 4.398 -2.273 181 2HA GLY 26 HAS GLY 26 -6.776 3.443 -3.207 182 H ALA 27 HN ALA 27 -7.526 6.456 -2.697 183 HA ALA 27 HA ALA 27 -7.016 8.405 -3.775 184 1HB ALA 27 HMB ALA 27 -5.466 6.308 -5.111 185 2HB ALA 27 HMB ALA 27 -5.773 7.734 -6.133 186 3HB ALA 27 HMB ALA 27 -4.984 7.929 -4.547 187 H GLY 28 HN GLY 28 -7.305 6.510 -6.758 188 1HA GLY 28 HAR GLY 28 -10.081 7.310 -7.182 189 2HA GLY 28 HAS GLY 28 -8.927 8.065 -8.313 190 H LYS 29 HN LYS 29 -9.027 4.821 -6.798 191 HA LYS 29 HA LYS 29 -9.154 3.558 -9.486 192 1HB LYS 29 HBR LYS 29 -6.846 3.650 -7.627 193 2HB LYS 29 HBS LYS 29 -7.274 2.035 -8.259 194 1HG LYS 29 HGR LYS 29 -5.866 2.653 -9.936 195 2HG LYS 29 HGS LYS 29 -7.341 3.443 -10.564 196 1HD LYS 29 HDS LYS 29 -6.659 5.538 -9.449 197 2HD LYS 29 HDR LYS 29 -5.196 4.757 -8.912 198 1HE LYS 29 HES LYS 29 -5.982 5.516 -11.699 199 2HE LYS 29 HER LYS 29 -4.518 5.931 -10.766 200 1HZ LYS 29 HZC LYS 29 -5.167 3.206 -11.648 201 2HZ LYS 29 HZA LYS 29 -4.198 4.221 -12.486 202 3HZ LYS 29 HZB LYS 29 -3.765 3.726 -10.991 203 H SER 30 HN SER 30 -9.816 1.424 -9.483 204 HA SER 30 HA SER 30 -10.747 0.337 -6.872 205 1HB SER 30 HBS SER 30 -12.289 0.724 -9.133 206 2HB SER 30 HBR SER 30 -11.831 -1.002 -9.228 207 HG SER 30 HG SER 30 -13.125 0.529 -7.127 208 CH2 TRP 31 CH2 TRP 31 -3.736 1.591 -6.460 209 H TRP 31 HN TRP 31 -10.179 -1.721 -6.345 210 HA TRP 31 HA TRP 31 -8.269 -3.159 -8.074 211 1HB TRP 31 HBS TRP 31 -7.322 -2.758 -5.309 212 2HB TRP 31 HBR TRP 31 -6.429 -2.846 -6.853 213 HD1 TRP 31 HD1 TRP 31 -9.000 -0.146 -5.689 214 HE1 TRP 31 HE1 TRP 31 -7.811 2.130 -5.636 215 HE3 TRP 31 HE3 TRP 31 -4.290 -1.742 -6.755 216 HZ2 TRP 31 HZ2 TRP 31 -5.202 3.093 -6.002 217 HZ3 TRP 31 HZ3 TRP 31 -2.476 -0.094 -6.802 218 HH2 TRP 31 HH2 TRP 31 -2.924 2.286 -6.511 219 H HIS 32 HN ZHI 32 -7.501 -5.175 -6.962 220 HA HIS 32 HA ZHI 32 -9.597 -6.390 -5.257 221 1HB HIS 32 HBS ZHI 32 -7.166 -7.591 -6.643 222 2HB HIS 32 HBR ZHI 32 -8.118 -8.458 -5.402 223 HD2 HIS 32 HD2 ZHI 32 -10.759 -9.099 -6.186 224 HE1 HIS 32 HE1 ZHI 32 -10.012 -8.634 -10.297 225 HE2 HIS 32 HE2 ZHI 32 -11.478 -9.762 -8.585 226 H LYS 33 HN LYS 33 -9.116 -7.217 -3.225 227 HA LYS 33 HA LYS 33 -7.187 -5.985 -1.578 228 1HB LYS 33 HBR LYS 33 -7.616 -7.744 0.024 229 2HB LYS 33 HBS LYS 33 -9.146 -7.184 -0.709 230 1HG LYS 33 HGR LYS 33 -8.685 -9.241 -2.346 231 2HG LYS 33 HGS LYS 33 -7.754 -9.830 -0.939 232 1HD LYS 33 HDS LYS 33 -10.676 -9.070 -0.979 233 2HD LYS 33 HDR LYS 33 -10.015 -10.682 -0.962 234 1HE LYS 33 HES LYS 33 -8.856 -10.059 1.218 235 2HE LYS 33 HER LYS 33 -9.926 -8.629 1.216 236 1HZ LYS 33 HZB LYS 33 -11.079 -11.273 0.845 237 2HZ LYS 33 HZC LYS 33 -10.661 -10.798 2.352 238 3HZ LYS 33 HZA LYS 33 -11.748 -9.931 1.494 239 H SER 34 HN SER 34 -6.881 -8.472 -3.941 240 HA SER 34 HA SER 34 -4.119 -9.032 -3.003 241 1HB SER 34 HBR SER 34 -6.189 -10.734 -3.904 242 2HB SER 34 HBS SER 34 -4.934 -10.711 -5.178 243 HG SER 34 HG SER 34 -3.325 -11.219 -3.754 244 H CYS 35 HN CYS 35 -5.285 -6.696 -4.617 245 HA CYS 35 HA CYS 35 -3.004 -6.732 -6.500 246 1HB CYS 35 HBS CYS 35 -5.733 -5.554 -7.073 247 2HB CYS 35 HBR CYS 35 -4.251 -5.209 -8.009 248 H PHE 36 HN PHE 36 -3.551 -5.901 -3.684 249 HA PHE 36 HA PHE 36 -3.286 -2.948 -3.940 250 1HB PHE 36 HBS PHE 36 -5.323 -4.155 -2.670 251 2HB PHE 36 HBR PHE 36 -4.128 -4.180 -1.339 252 HD1 PHE 36 HD2 PHE 36 -2.723 -1.511 -2.013 253 HD2 PHE 36 HD1 PHE 36 -6.831 -2.642 -1.937 254 HE1 PHE 36 HE2 PHE 36 -3.335 0.764 -1.243 255 HE2 PHE 36 HE1 PHE 36 -7.476 -0.334 -1.411 256 HZ PHE 36 HZ PHE 36 -5.735 1.393 -1.149 257 NH1 ARG 37 NH1 ARG 37 2.220 -3.122 -8.406 258 NH2 ARG 37 NH2 ARG 37 1.988 -0.848 -8.176 259 H ARG 37 HN ARG 37 -1.038 -3.033 -4.155 260 HA ARG 37 HA ARG 37 0.457 -4.192 -1.852 261 1HB ARG 37 HBR ARG 37 2.296 -4.546 -3.469 262 2HB ARG 37 HBS ARG 37 0.822 -5.487 -3.840 263 1HG ARG 37 HGS ARG 37 1.007 -4.738 -5.931 264 2HG ARG 37 HGR ARG 37 0.520 -3.136 -5.309 265 1HD ARG 37 HDS ARG 37 3.182 -3.222 -4.696 266 2HD ARG 37 HDR ARG 37 3.115 -4.109 -6.244 267 HE ARG 37 HE ARG 37 2.628 -1.272 -5.817 268 1HH1 ARG 37 HH1 ARG 37 2.410 -4.022 -8.012 269 2HH1 ARG 37 HH1 ARG 37 2.030 -3.035 -9.385 270 1HH2 ARG 37 HH2 ARG 37 2.003 -0.027 -7.607 271 2HH2 ARG 37 HH2 ARG 37 1.801 -0.775 -9.156 272 H CYS 38 HN CYS 38 1.654 -2.883 -0.701 273 HA CYS 38 HA CYS 38 2.329 -0.168 -1.323 274 1HB CYS 38 HBS CYS 38 2.368 -1.296 0.938 275 2HB CYS 38 HBR CYS 38 3.899 -2.062 0.426 276 H ALA 39 HN ALA 39 3.205 0.183 -3.259 277 HA ALA 39 HA ALA 39 5.368 -1.222 -4.442 278 1HB ALA 39 HMB ALA 39 3.846 1.142 -4.925 279 2HB ALA 39 HMB ALA 39 5.578 1.550 -5.035 280 3HB ALA 39 HMB ALA 39 4.907 0.235 -6.034 281 H LYS 40 HN LYS 40 5.209 0.721 -1.630 282 HA LYS 40 HA LYS 40 7.710 2.107 -1.976 283 1HB LYS 40 HBS LYS 40 5.526 2.692 -0.570 284 2HB LYS 40 HBR LYS 40 6.441 1.860 0.720 285 1HG LYS 40 HGR LYS 40 7.140 4.027 1.057 286 2HG LYS 40 HGS LYS 40 8.389 3.471 -0.092 287 1HD LYS 40 HDS LYS 40 6.074 4.522 -1.477 288 2HD LYS 40 HDR LYS 40 6.679 5.671 -0.314 289 1HE LYS 40 HES LYS 40 8.852 4.455 -1.801 290 2HE LYS 40 HER LYS 40 7.645 5.244 -2.857 291 1HZ LYS 40 HZB LYS 40 8.763 6.579 -0.502 292 2HZ LYS 40 HZC LYS 40 9.483 6.665 -1.966 293 3HZ LYS 40 HZA LYS 40 7.970 7.248 -1.764 294 H CYS 41 HN CYS 41 6.608 -0.319 0.433 295 HA CYS 41 HA CYS 41 9.463 -0.792 1.116 296 1HB CYS 41 HBR CYS 41 8.713 -1.968 3.083 297 2HB CYS 41 HBS CYS 41 8.126 -0.285 3.045 298 H GLY 42 HN GLY 42 6.588 -2.154 -0.324 299 1HA GLY 42 HAR GLY 42 6.813 -3.656 -2.183 300 2HA GLY 42 HAS GLY 42 8.328 -4.275 -1.475 301 H LYS 43 HN LYS 43 5.737 -3.705 0.727 302 HA LYS 43 HA LYS 43 5.079 -6.608 0.829 303 1HB LYS 43 HBS LYS 43 5.798 -5.274 2.934 304 2HB LYS 43 HBR LYS 43 4.166 -4.553 2.836 305 1HG LYS 43 HGR LYS 43 3.286 -6.967 2.798 306 2HG LYS 43 HGS LYS 43 4.931 -7.450 3.303 307 1HD LYS 43 HDS LYS 43 3.029 -5.641 4.793 308 2HD LYS 43 HDR LYS 43 3.447 -7.287 5.185 309 1HE LYS 43 HES LYS 43 5.496 -6.766 6.015 310 2HE LYS 43 HER LYS 43 5.673 -5.345 4.947 311 1HZ LYS 43 HZA LYS 43 3.570 -4.762 6.543 312 2HZ LYS 43 HZB LYS 43 4.615 -5.493 7.564 313 3HZ LYS 43 HZC LYS 43 5.089 -4.185 6.708 314 H SER 44 HN SER 44 3.161 -7.286 0.186 315 HA SER 44 HA SER 44 1.081 -5.378 -0.652 316 1HB SER 44 HBS SER 44 0.400 -8.233 -0.583 317 2HB SER 44 HBR SER 44 0.218 -7.024 -1.886 318 HG SER 44 HG SER 44 1.680 -8.967 -2.124 319 H LEU 45 HN LEU 45 -0.814 -5.062 0.369 320 HA LEU 45 HA LEU 45 -1.636 -6.567 2.638 321 1HB LEU 45 HBR LEU 45 -1.467 -4.513 4.216 322 2HB LEU 45 HBS LEU 45 -0.060 -5.589 3.981 323 HG LEU 45 HG LEU 45 0.816 -3.889 2.329 324 1HD1 LEU 45 HMD LEU 45 -1.675 -2.792 2.494 325 2HD1 LEU 45 HMD LEU 45 -0.775 -1.782 3.652 326 3HD1 LEU 45 HMD LEU 45 -0.215 -1.918 1.967 327 1HD2 LEU 45 HMD LEU 45 0.923 -4.108 5.112 328 2HD2 LEU 45 HMD LEU 45 2.054 -3.217 4.065 329 3HD2 LEU 45 HMD LEU 45 0.676 -2.370 4.813 330 H GLU 46 HN GLU 46 -3.295 -4.853 3.904 331 HA GLU 46 HA GLU 46 -5.166 -4.061 1.715 332 1HB GLU 46 HBS GLU 46 -6.765 -5.483 2.610 333 2HB GLU 46 HBR GLU 46 -5.426 -6.409 2.205 334 1HG GLU 46 HGS GLU 46 -5.034 -5.668 4.906 335 2HG GLU 46 HGR GLU 46 -6.779 -6.037 4.828 336 H SER 47 HN SER 47 -7.376 -3.543 3.002 337 HA SER 47 HA SER 47 -6.735 -0.948 3.908 338 1HB SER 47 HBR SER 47 -9.461 -1.809 4.545 339 2HB SER 47 HBS SER 47 -8.863 -0.493 3.495 340 HG SER 47 HG SER 47 -9.652 -3.154 2.993 341 H THR 48 HN THR 48 -7.811 0.035 5.884 342 HA THR 48 HA THR 48 -7.575 0.373 8.130 343 HB THR 48 HB THR 48 -7.569 -2.605 8.729 344 HG1 THR 48 HG1 THR 48 -8.893 -2.663 7.461 345 1HG2 THR 48 HMG THR 48 -8.224 -0.126 10.152 346 2HG2 THR 48 HMG THR 48 -9.452 -1.405 10.332 347 3HG2 THR 48 HMG THR 48 -7.757 -1.729 10.779 348 H THR 49 HN THR 49 -5.386 -0.463 6.150 349 HA THR 49 HA THR 49 -3.149 -0.415 7.900 350 HB THR 49 HB THR 49 -2.357 -2.837 6.957 351 HG1 THR 49 HG1 THR 49 -3.850 -3.386 6.032 352 1HG2 THR 49 HMG THR 49 -2.652 -1.943 9.405 353 2HG2 THR 49 HMG THR 49 -4.116 -2.960 9.381 354 3HG2 THR 49 HMG THR 49 -2.517 -3.692 9.088 355 H LEU 50 HN LEU 50 -4.279 0.793 5.490 356 HA LEU 50 HA LEU 50 -1.774 0.874 4.012 357 1HB LEU 50 HBR LEU 50 -2.687 0.332 1.867 358 2HB LEU 50 HBS LEU 50 -2.976 -1.020 2.998 359 HG LEU 50 HG LEU 50 -5.342 -0.013 3.246 360 1HD1 LEU 50 HMD LEU 50 -4.276 1.385 0.793 361 2HD1 LEU 50 HMD LEU 50 -6.008 1.001 0.966 362 3HD1 LEU 50 HMD LEU 50 -5.206 2.056 2.157 363 1HD2 LEU 50 HMD LEU 50 -4.386 -2.087 1.957 364 2HD2 LEU 50 HMD LEU 50 -6.057 -1.542 1.662 365 3HD2 LEU 50 HMD LEU 50 -4.765 -1.117 0.511 366 H ALA 51 HN ALA 51 -2.072 2.507 2.127 367 HA ALA 51 HA ALA 51 -3.868 4.741 2.733 368 1HB ALA 51 HMB ALA 51 -1.273 4.433 4.008 369 2HB ALA 51 HMB ALA 51 -1.363 5.915 3.023 370 3HB ALA 51 HMB ALA 51 -2.569 5.621 4.302 371 H ASP 52 HN ASP 52 -4.428 5.029 0.677 372 HA ASP 52 HA ASP 52 -2.387 5.240 -1.385 373 1HB ASP 52 HBS ASP 52 -4.385 5.750 -2.854 374 2HB ASP 52 HBR ASP 52 -4.257 4.123 -2.123 375 H LYS 53 HN LYS 53 -2.327 7.065 -2.875 376 HA LYS 53 HA LYS 53 -2.960 9.723 -1.856 377 1HB LYS 53 HBS LYS 53 -0.617 10.396 -1.560 378 2HB LYS 53 HBR LYS 53 -1.144 9.190 -0.353 379 1HG LYS 53 HGR LYS 53 -0.050 7.433 -1.874 380 2HG LYS 53 HGS LYS 53 0.714 8.810 -2.719 381 1HD LYS 53 HDS LYS 53 1.064 7.975 0.155 382 2HD LYS 53 HDR LYS 53 2.233 7.918 -1.135 383 1HE LYS 53 HES LYS 53 1.184 10.316 0.319 384 2HE LYS 53 HER LYS 53 2.867 9.770 0.068 385 1HZ LYS 53 HZA LYS 53 2.513 10.252 -2.301 386 2HZ LYS 53 HZB LYS 53 1.063 10.917 -1.947 387 3HZ LYS 53 HZC LYS 53 2.433 11.581 -1.355 388 H ASP 54 HN ASP 54 -3.543 10.588 -3.712 389 HA ASP 54 HA ASP 54 -3.366 11.550 -5.757 390 1HB ASP 54 HBS ASP 54 -0.609 11.581 -4.623 391 2HB ASP 54 HBR ASP 54 -0.883 12.169 -6.289 392 H GLY 55 HN GLY 55 -3.161 8.543 -5.543 393 1HA GLY 55 HAR GLY 55 -3.757 7.338 -7.531 394 2HA GLY 55 HAS GLY 55 -2.479 8.210 -8.419 395 H GLU 56 HN GLU 56 -0.616 7.879 -6.086 396 HA GLU 56 HA GLU 56 0.001 4.966 -6.373 397 1HB GLU 56 HBR GLU 56 1.961 6.983 -5.371 398 2HB GLU 56 HBS GLU 56 2.200 5.462 -6.036 399 1HG GLU 56 HGS GLU 56 1.428 6.196 -8.259 400 2HG GLU 56 HGR GLU 56 1.367 7.886 -7.690 401 H ILE 57 HN ILE 57 1.152 4.162 -4.359 402 HA ILE 57 HA ILE 57 -0.326 5.037 -1.941 403 HB ILE 57 HB ILE 57 -1.471 2.870 -1.810 404 1HG1 ILE 57 HG1 ILE 57 -0.200 2.242 -4.504 405 2HG1 ILE 57 HG1 ILE 57 0.281 1.538 -2.934 406 1HG2 ILE 57 HMG ILE 57 -2.345 4.864 -3.244 407 2HG2 ILE 57 HMG ILE 57 -2.065 3.752 -4.610 408 3HG2 ILE 57 HMG ILE 57 -3.175 3.287 -3.293 409 1HD1 ILE 57 HMD ILE 57 -2.547 1.170 -3.341 410 2HD1 ILE 57 HMD ILE 57 -1.642 0.574 -4.758 411 3HD1 ILE 57 HMD ILE 57 -1.260 -0.048 -3.129 412 OH TYR 58 OH TYR 58 2.122 8.286 4.267 413 H TYR 58 HN TYR 58 0.661 4.568 -0.103 414 HA TYR 58 HA TYR 58 2.423 2.213 -0.048 415 1HB TYR 58 HBR TYR 58 4.013 3.188 1.470 416 2HB TYR 58 HBS TYR 58 3.924 4.219 0.014 417 HD1 TYR 58 HD2 TYR 58 1.687 5.949 0.460 418 HD2 TYR 58 HD1 TYR 58 4.460 4.507 3.343 419 HE1 TYR 58 HE2 TYR 58 1.093 7.808 1.947 420 HE2 TYR 58 HE1 TYR 58 3.896 6.380 4.831 421 HH TYR 58 HH TYR 58 2.977 8.953 4.177 422 H CYS 59 HN CYS 59 2.830 1.926 2.564 423 HA CYS 59 HA CYS 59 0.035 1.223 3.112 424 1HB CYS 59 HBR CYS 59 0.752 -0.850 3.854 425 2HB CYS 59 HBS CYS 59 1.642 -0.469 2.361 426 H LYS 60 HN LYS 60 -0.572 0.567 5.325 427 HA LYS 60 HA LYS 60 0.081 2.701 7.258 428 1HB LYS 60 HBS LYS 60 -2.232 1.401 6.855 429 2HB LYS 60 HBR LYS 60 -1.484 0.281 8.030 430 1HG LYS 60 HGR LYS 60 -1.425 1.909 9.726 431 2HG LYS 60 HGS LYS 60 -1.643 3.255 8.571 432 1HD LYS 60 HDS LYS 60 -3.720 1.204 9.346 433 2HD LYS 60 HDR LYS 60 -3.619 2.846 9.921 434 1HE LYS 60 HES LYS 60 -3.796 2.324 6.979 435 2HE LYS 60 HER LYS 60 -5.248 2.275 8.017 436 1HZ LYS 60 HZA LYS 60 -3.688 4.550 8.552 437 2HZ LYS 60 HZB LYS 60 -4.065 4.492 6.965 438 3HZ LYS 60 HZC LYS 60 -5.251 4.456 8.086 439 H GLY 61 HN GLY 61 1.066 -0.450 6.283 440 1HA GLY 61 HAR GLY 61 2.573 -1.261 8.566 441 2HA GLY 61 HAS GLY 61 2.926 -1.664 6.865 442 H CYS 62 HN CYS 62 2.821 1.471 6.516 443 HA CYS 62 HA CYS 62 5.732 1.686 6.905 444 1HB CYS 62 HBS CYS 62 3.788 2.276 4.778 445 2HB CYS 62 HBR CYS 62 4.978 3.579 5.046 446 OH TYR 63 OH TYR 63 1.410 11.185 7.314 447 H TYR 63 HN TYR 63 2.801 3.725 6.915 448 HA TYR 63 HA TYR 63 3.868 5.915 8.380 449 1HB TYR 63 HBR TYR 63 1.335 5.088 7.401 450 2HB TYR 63 HBS TYR 63 1.149 5.353 9.158 451 HD1 TYR 63 HD1 TYR 63 2.737 7.634 9.808 452 HD2 TYR 63 HD2 TYR 63 0.572 6.913 6.219 453 HE1 TYR 63 HE1 TYR 63 2.545 10.057 9.445 454 HE2 TYR 63 HE2 TYR 63 0.387 9.330 5.835 455 HH TYR 63 HH TYR 63 2.417 11.425 6.976 456 H ALA 64 HN ALA 64 3.097 2.652 9.254 457 HA ALA 64 HA ALA 64 3.235 3.222 12.117 458 1HB ALA 64 HMB ALA 64 3.021 0.624 10.567 459 2HB ALA 64 HMB ALA 64 2.898 0.800 12.337 460 3HB ALA 64 HMB ALA 64 1.680 1.558 11.280 461 H LYS 65 HN LYS 65 5.075 1.157 9.830 462 HA LYS 65 HA LYS 65 6.890 0.224 11.714 463 1HB LYS 65 HBS LYS 65 6.550 -0.785 9.496 464 2HB LYS 65 HBR LYS 65 7.383 0.604 8.742 465 1HG LYS 65 HGR LYS 65 9.155 -0.831 8.841 466 2HG LYS 65 HGS LYS 65 9.298 -0.134 10.480 467 1HD LYS 65 HDS LYS 65 9.230 -2.175 11.279 468 2HD LYS 65 HDR LYS 65 7.536 -2.170 10.875 469 1HE LYS 65 HES LYS 65 9.792 -3.296 9.234 470 2HE LYS 65 HER LYS 65 8.429 -4.156 10.005 471 1HZ LYS 65 HZB LYS 65 7.247 -2.340 8.412 472 2HZ LYS 65 HZC LYS 65 8.525 -2.809 7.510 473 3HZ LYS 65 HZA LYS 65 7.459 -3.919 8.054 474 H ASN 66 HN ASN 66 6.823 3.263 10.037 475 HA ASN 66 HA ASN 66 9.555 3.856 11.012 476 1HB ASN 66 HBR ASN 66 8.516 3.988 8.451 477 2HB ASN 66 HBS ASN 66 8.564 5.688 9.002 478 1HD2 ASN 66 HD2 ASN 66 11.924 3.790 7.841 479 2HD2 ASN 66 HD2 ASN 66 10.331 3.137 7.647 480 H PHE 67 HN PHE 67 7.267 4.003 12.695 481 HA PHE 67 HA PHE 67 6.642 6.807 12.997 482 1HB PHE 67 HBS PHE 67 5.319 4.548 13.770 483 2HB PHE 67 HBR PHE 67 6.105 5.011 15.308 484 HD1 PHE 67 HD2 PHE 67 5.793 7.615 15.959 485 HD2 PHE 67 HD1 PHE 67 3.353 5.417 13.243 486 HE1 PHE 67 HE2 PHE 67 4.005 9.306 16.204 487 HE2 PHE 67 HE1 PHE 67 1.566 7.082 13.467 488 HZ PHE 67 HZ PHE 67 1.912 9.060 14.900 489 H GLY 68 HN GLY 68 8.761 4.467 14.607 490 1HA GLY 68 HAR GLY 68 9.527 6.496 16.641 491 2HA GLY 68 HAS GLY 68 9.796 4.734 16.748 492 HA PRO 69 HA PRO 69 12.907 7.133 13.845 493 1HB PRO 69 HBR PRO 69 13.749 9.206 15.518 494 2HB PRO 69 HBS PRO 69 13.214 9.308 13.969 495 1HG PRO 69 HGS PRO 69 11.869 10.145 16.093 496 2HG PRO 69 HGR PRO 69 11.195 9.870 14.592 497 1HD PRO 69 HDS PRO 69 10.969 8.315 16.917 498 2HD PRO 69 HDR PRO 69 10.014 8.291 15.568 499 H LYS 70 HN LYS 70 13.933 5.222 14.084 500 HA LYS 70 HA LYS 70 15.840 4.023 14.490 501 1HB LYS 70 HBR LYS 70 17.069 6.489 15.712 502 2HB LYS 70 HBS LYS 70 17.835 5.186 14.760 503 1HG LYS 70 HGR LYS 70 16.049 7.428 13.752 504 2HG LYS 70 HGS LYS 70 17.775 7.149 13.384 505 1HD LYS 70 HDS LYS 70 17.282 5.891 11.662 506 2HD LYS 70 HDR LYS 70 16.383 4.805 12.685 507 1HE LYS 70 HES LYS 70 14.621 5.350 11.447 508 2HE LYS 70 HER LYS 70 14.608 6.846 12.425 509 1HZ LYS 70 HZB LYS 70 16.400 7.322 10.463 510 2HZ LYS 70 HZC LYS 70 15.222 6.502 9.683 511 3HZ LYS 70 HZA LYS 70 14.861 7.866 10.505 512 H GLY 71 HN GLY 71 17.755 4.079 16.420 513 1HA GLY 71 HAS GLY 71 16.124 3.108 18.710 514 2HA GLY 71 HAR GLY 71 17.687 2.439 18.168 515 H PHE 72 HN PHE 72 19.573 3.301 18.898 516 HA PHE 72 HA PHE 72 19.230 4.893 21.340 517 1HB PHE 72 HBS PHE 72 21.715 3.396 20.403 518 2HB PHE 72 HBR PHE 72 21.407 4.088 22.023 519 HD1 PHE 72 HD1 PHE 72 20.068 1.699 19.556 520 HD2 PHE 72 HD2 PHE 72 20.520 2.605 23.695 521 HE1 PHE 72 HE1 PHE 72 18.980 -0.427 20.118 522 HE2 PHE 72 HE2 PHE 72 19.448 0.456 24.288 523 HZ PHE 72 HZ PHE 72 18.622 -1.028 22.483 524 H GLY 73 HN GLY 73 21.300 6.182 21.937 525 1HA GLY 73 HAS GLY 73 22.019 7.980 19.667 526 2HA GLY 73 HAR GLY 73 22.168 8.383 21.398 527 H PHE 74 HN PHE 74 24.338 8.845 19.995 528 HA PHE 74 HA PHE 74 26.123 6.486 20.338 529 1HB PHE 74 HBR PHE 74 25.880 8.423 18.023 530 2HB PHE 74 HBS PHE 74 27.427 7.601 18.376 531 HD1 PHE 74 HD2 PHE 74 23.761 6.682 17.959 532 HD2 PHE 74 HD1 PHE 74 27.862 5.656 17.419 533 HE1 PHE 74 HE2 PHE 74 23.084 4.668 16.693 534 HE2 PHE 74 HE1 PHE 74 27.217 3.653 16.159 535 HZ PHE 74 HZ PHE 74 24.831 3.190 15.740 536 H GLY 75 HN GLY 75 25.540 9.834 20.898 537 1HA GLY 75 HAS GLY 75 26.851 11.260 22.334 538 2HA GLY 75 HAR GLY 75 28.275 10.237 22.009 539 H GLN 76 HN GLN 76 27.946 9.971 19.203 540 HA GLN 76 HA GLN 76 28.174 10.973 17.180 541 1HB GLN 76 HBS GLN 76 26.037 12.164 18.236 542 2HB GLN 76 HBR GLN 76 27.107 13.590 18.111 543 1HG GLN 76 HGS GLN 76 27.417 13.162 15.726 544 2HG GLN 76 HGR GLN 76 26.376 11.714 15.843 545 1HE2 GLN 76 HE2 GLN 76 24.418 15.223 16.699 546 2HE2 GLN 76 HE2 GLN 76 25.899 14.806 17.492 547 H GLY 77 HN GLY 77 28.575 13.849 19.258 548 1HA GLY 77 HAS GLY 77 30.946 14.752 19.564 549 2HA GLY 77 HAR GLY 77 31.157 14.344 17.840 550 H ALA 78 HN ALA 78 31.634 16.848 18.325 551 HA ALA 78 HA ALA 78 31.087 19.043 17.967 552 1HB ALA 78 HMB ALA 78 29.367 17.612 16.211 553 2HB ALA 78 HMB ALA 78 28.409 18.896 16.993 554 3HB ALA 78 HMB ALA 78 29.907 19.308 16.118 555 H GLY 79 HN GLY 79 28.641 20.354 18.229 556 1HA GLY 79 HAR GLY 79 26.772 19.499 20.026 557 2HA GLY 79 HAS GLY 79 28.034 20.188 21.080 558 H ALA 80 HN ALA 80 26.212 21.656 21.611 559 HA ALA 80 HA ALA 80 25.909 23.851 19.613 560 1HB ALA 80 HMB ALA 80 23.929 22.183 21.043 561 2HB ALA 80 HMB ALA 80 23.596 23.933 21.009 562 3HB ALA 80 HMB ALA 80 23.818 23.039 19.484 563 H LEU 81 HN LEU 81 25.589 25.927 20.423 564 HA LEU 81 HA LEU 81 25.760 27.705 21.846 565 1HB LEU 81 HBR LEU 81 25.335 25.886 24.197 566 2HB LEU 81 HBS LEU 81 24.772 27.557 23.919 567 HG LEU 81 HG LEU 81 23.673 25.071 22.580 568 1HD1 LEU 81 HMD LEU 81 23.102 26.401 25.118 569 2HD1 LEU 81 HMD LEU 81 21.679 26.330 24.050 570 3HD1 LEU 81 HMD LEU 81 22.536 24.832 24.492 571 1HD2 LEU 81 HMD LEU 81 23.059 28.028 22.436 572 2HD2 LEU 81 HMD LEU 81 23.422 26.897 21.108 573 3HD2 LEU 81 HMD LEU 81 21.868 26.786 21.974 574 H ILE 82 HN ILE 82 26.991 25.193 24.055 575 HA ILE 82 HA ILE 82 29.275 26.917 24.613 576 HB ILE 82 HB ILE 82 27.848 25.753 26.370 577 1HG1 ILE 82 HG1 ILE 82 30.429 24.790 27.204 578 2HG1 ILE 82 HG1 ILE 82 30.651 26.260 26.213 579 1HG2 ILE 82 HMG ILE 82 29.301 23.316 25.341 580 2HG2 ILE 82 HMG ILE 82 28.587 23.416 26.972 581 3HG2 ILE 82 HMG ILE 82 27.546 23.567 25.532 582 1HD1 ILE 82 HMD ILE 82 28.652 26.184 28.469 583 2HD1 ILE 82 HMD ILE 82 30.379 26.517 28.765 584 3HD1 ILE 82 HMD ILE 82 29.434 27.590 27.698 585 H HIS 83 HN HIS 83 28.605 23.872 22.992 586 HA HIS 83 HA HIS 83 29.833 22.686 21.485 587 1HB HIS 83 HBR HIS 83 31.948 24.870 21.666 588 2HB HIS 83 HBS HIS 83 31.717 23.671 20.362 589 HD1 HIS 83 HD1 HIS 83 31.337 27.094 20.572 590 HD2 HIS 83 HD2 HIS 83 28.609 24.067 19.706 591 HE1 HIS 83 HE1 HIS 83 29.534 28.143 19.182 592 HE2 HIS 83 HE2 HIS 83 27.892 26.312 18.637 593 H SER 84 HN SER 84 32.533 24.196 23.262 594 HA SER 84 HA SER 84 34.283 23.297 24.426 595 1HB SER 84 HBS SER 84 33.673 21.831 26.194 596 2HB SER 84 HBR SER 84 32.340 22.995 25.947 597 HG SER 84 HG SER 84 30.995 21.533 25.441 598 H GLN 85 HN GLN 85 35.708 22.566 22.965 599 HA GLN 85 HA GLN 85 35.597 19.656 22.364 600 1HB GLN 85 HBR GLN 85 37.669 20.400 20.870 601 2HB GLN 85 HBS GLN 85 35.981 20.394 20.285 602 1HG GLN 85 HGS GLN 85 37.090 22.425 19.593 603 2HG GLN 85 HGR GLN 85 35.817 22.800 20.788 604 1HE2 GLN 85 HE2 GLN 85 39.794 23.075 21.888 605 2HE2 GLN 85 HE2 GLN 85 39.286 21.924 20.698 Start of MODEL 3 Raw file had 605 H/Q atoms Start of MODEL 3 1 1H MET 1 HNB MET 1 -18.140 -0.551 -16.917 2 2H MET 1 HNC MET 1 -17.082 -1.770 -17.160 3 3H MET 1 HN MET 1 -18.475 -1.718 -18.009 4 HA MET 1 HA MET 1 -19.278 -3.116 -16.568 5 1HB MET 1 HBR MET 1 -17.082 -2.172 -14.697 6 2HB MET 1 HBS MET 1 -18.210 -3.519 -14.376 7 1HG MET 1 HGS MET 1 -17.339 -4.777 -16.262 8 2HG MET 1 HGR MET 1 -16.368 -3.381 -16.792 9 1HE MET 1 HME MET 1 -17.250 -5.005 -13.353 10 2HE MET 1 HME MET 1 -16.646 -6.403 -14.275 11 3HE MET 1 HME MET 1 -15.727 -5.796 -12.875 12 H ALA 2 HN ALA 2 -18.162 -0.468 -14.438 13 HA ALA 2 HA ALA 2 -19.283 1.127 -13.240 14 1HB ALA 2 HMB ALA 2 -20.514 0.992 -15.807 15 2HB ALA 2 HMB ALA 2 -21.787 1.244 -14.587 16 3HB ALA 2 HMB ALA 2 -20.406 2.367 -14.679 17 H GLN 3 HN GLN 3 -22.197 -0.578 -14.340 18 HA GLN 3 HA GLN 3 -22.714 -1.512 -11.582 19 1HB GLN 3 HBS GLN 3 -23.714 0.913 -12.542 20 2HB GLN 3 HBR GLN 3 -25.067 -0.244 -12.686 21 1HG GLN 3 HGS GLN 3 -25.207 -0.582 -10.424 22 2HG GLN 3 HGR GLN 3 -23.488 -0.186 -10.146 23 1HE2 GLN 3 HE2 GLN 3 -25.917 3.051 -10.912 24 2HE2 GLN 3 HE2 GLN 3 -25.977 1.638 -11.912 25 H LYS 4 HN LYS 4 -22.182 -2.695 -14.289 26 HA LYS 4 HA LYS 4 -24.702 -4.242 -14.581 27 1HB LYS 4 HBS LYS 4 -23.154 -2.987 -16.476 28 2HB LYS 4 HBR LYS 4 -22.560 -4.672 -16.549 29 1HG LYS 4 HGR LYS 4 -24.419 -4.166 -18.155 30 2HG LYS 4 HGS LYS 4 -24.774 -5.502 -17.023 31 1HD LYS 4 HDS LYS 4 -25.624 -2.788 -16.191 32 2HD LYS 4 HDR LYS 4 -26.440 -3.465 -17.574 33 1HE LYS 4 HES LYS 4 -26.170 -5.360 -15.359 34 2HE LYS 4 HER LYS 4 -27.127 -3.898 -14.986 35 1HZ LYS 4 HZB LYS 4 -27.611 -5.403 -17.440 36 2HZ LYS 4 HZC LYS 4 -28.279 -5.890 -16.031 37 3HZ LYS 4 HZA LYS 4 -28.620 -4.407 -16.627 38 H VAL 5 HN VAL 5 -23.833 -6.459 -15.823 39 HA VAL 5 HA VAL 5 -23.187 -8.593 -15.373 40 HB VAL 5 HB VAL 5 -20.854 -8.871 -15.136 41 1HG1 VAL 5 HMG VAL 5 -21.687 -6.491 -16.768 42 2HG1 VAL 5 HMG VAL 5 -19.986 -7.016 -16.733 43 3HG1 VAL 5 HMG VAL 5 -21.251 -8.137 -17.288 44 1HG2 VAL 5 HMG VAL 5 -20.561 -7.345 -13.171 45 2HG2 VAL 5 HMG VAL 5 -19.281 -7.247 -14.404 46 3HG2 VAL 5 HMG VAL 5 -20.528 -5.979 -14.314 47 H GLY 6 HN GLY 6 -24.759 -7.509 -13.322 48 1HA GLY 6 HAS GLY 6 -25.497 -8.693 -11.345 49 2HA GLY 6 HAR GLY 6 -23.806 -9.169 -11.035 50 H GLY 7 HN GLY 7 -24.844 -8.184 -8.918 51 1HA GLY 7 HAR GLY 7 -24.211 -5.285 -8.714 52 2HA GLY 7 HAS GLY 7 -24.940 -6.300 -7.440 53 H SER 8 HN SER 8 -21.977 -5.523 -9.196 54 HA SER 8 HA SER 8 -20.333 -6.653 -7.009 55 1HB SER 8 HBS SER 8 -19.347 -7.327 -9.686 56 2HB SER 8 HBR SER 8 -19.435 -8.311 -8.196 57 HG SER 8 HG SER 8 -20.680 -8.916 -10.203 58 H ASP 9 HN ASP 9 -17.910 -6.488 -8.427 59 HA ASP 9 HA ASP 9 -17.742 -3.909 -9.671 60 1HB ASP 9 HBR ASP 9 -17.286 -3.886 -6.925 61 2HB ASP 9 HBS ASP 9 -15.665 -3.846 -7.675 62 H GLY 10 HN GLY 10 -15.068 -3.541 -9.800 63 1HA GLY 10 HAS GLY 10 -13.895 -6.060 -10.830 64 2HA GLY 10 HAR GLY 10 -14.337 -4.794 -12.008 65 H CYS 11 HN CYS 11 -11.760 -5.588 -11.868 66 HA CYS 11 HA CYS 11 -10.334 -3.616 -10.161 67 1HB CYS 11 HBS CYS 11 -10.271 -6.148 -9.684 68 2HB CYS 11 HBR CYS 11 -9.247 -6.245 -11.145 69 HA PRO 12 HA PRO 12 -8.634 -2.008 -13.961 70 1HB PRO 12 HBR PRO 12 -7.537 -0.079 -12.267 71 2HB PRO 12 HBS PRO 12 -8.559 0.148 -13.532 72 1HG PRO 12 HGS PRO 12 -9.215 0.440 -10.981 73 2HG PRO 12 HGR PRO 12 -10.310 0.273 -12.231 74 1HD PRO 12 HDS PRO 12 -9.586 -1.612 -10.281 75 2HD PRO 12 HDR PRO 12 -10.921 -1.603 -11.258 76 NH1 ARG 13 NH1 ARG 13 -0.922 -3.465 -12.299 77 NH2 ARG 13 NH2 ARG 13 0.144 -1.684 -11.317 78 H ARG 13 HN ARG 13 -7.377 -3.342 -11.205 79 HA ARG 13 HA ARG 13 -4.610 -2.725 -11.793 80 1HB ARG 13 HBS ARG 13 -6.015 -3.329 -9.509 81 2HB ARG 13 HBR ARG 13 -5.139 -4.853 -9.830 82 1HG ARG 13 HGS ARG 13 -3.928 -2.091 -9.481 83 2HG ARG 13 HGR ARG 13 -3.847 -3.454 -8.330 84 1HD ARG 13 HDS ARG 13 -2.209 -4.463 -9.449 85 2HD ARG 13 HDR ARG 13 -2.935 -4.096 -11.039 86 HE ARG 13 HE ARG 13 -1.650 -1.866 -9.614 87 1HH1 ARG 13 HH1 ARG 13 -1.651 -4.151 -12.300 88 2HH1 ARG 13 HH1 ARG 13 -0.275 -3.424 -13.060 89 1HH2 ARG 13 HH2 ARG 13 0.223 -1.022 -10.572 90 2HH2 ARG 13 HH2 ARG 13 0.785 -1.653 -12.084 91 H CYS 14 HN CYS 14 -6.355 -5.836 -11.373 92 HA CYS 14 HA CYS 14 -4.106 -7.182 -12.764 93 1HB CYS 14 HBS CYS 14 -5.114 -9.271 -11.934 94 2HB CYS 14 HBR CYS 14 -4.586 -8.149 -10.648 95 H GLY 15 HN GLY 15 -7.302 -6.049 -13.197 96 1HA GLY 15 HAR GLY 15 -8.342 -5.767 -15.288 97 2HA GLY 15 HAS GLY 15 -7.197 -6.931 -16.005 98 H GLN 16 HN GLN 16 -8.618 -7.849 -13.002 99 HA GLN 16 HA GLN 16 -10.519 -9.668 -14.364 100 1HB GLN 16 HBR GLN 16 -9.034 -9.809 -11.836 101 2HB GLN 16 HBS GLN 16 -10.766 -10.225 -11.699 102 1HG GLN 16 HGS GLN 16 -10.510 -12.164 -12.788 103 2HG GLN 16 HGR GLN 16 -9.425 -11.444 -14.011 104 1HE2 GLN 16 HE2 GLN 16 -7.812 -12.815 -10.457 105 2HE2 GLN 16 HE2 GLN 16 -9.416 -12.165 -10.504 106 H ALA 17 HN ALA 17 -12.656 -9.889 -13.325 107 HA ALA 17 HA ALA 17 -13.572 -7.384 -12.005 108 1HB ALA 17 HMB ALA 17 -14.919 -8.992 -14.170 109 2HB ALA 17 HMB ALA 17 -15.850 -8.002 -13.018 110 3HB ALA 17 HMB ALA 17 -14.637 -7.235 -14.074 111 H VAL 18 HN VAL 18 -14.920 -7.653 -10.281 112 HA VAL 18 HA VAL 18 -14.627 -10.343 -9.091 113 HB VAL 18 HB VAL 18 -15.035 -7.773 -7.575 114 1HG1 VAL 18 HMG VAL 18 -14.379 -10.543 -6.896 115 2HG1 VAL 18 HMG VAL 18 -13.282 -9.348 -6.162 116 3HG1 VAL 18 HMG VAL 18 -15.038 -9.229 -5.892 117 1HG2 VAL 18 HMG VAL 18 -12.594 -8.664 -9.019 118 2HG2 VAL 18 HMG VAL 18 -13.176 -7.028 -8.626 119 3HG2 VAL 18 HMG VAL 18 -12.387 -8.018 -7.373 120 OH TYR 19 OH TYR 19 -16.032 -16.923 -6.285 121 H TYR 19 HN TYR 19 -16.224 -11.424 -8.149 122 HA TYR 19 HA TYR 19 -18.952 -10.246 -8.247 123 1HB TYR 19 HBR TYR 19 -19.811 -12.478 -8.126 124 2HB TYR 19 HBS TYR 19 -18.589 -12.410 -9.427 125 HD1 TYR 19 HD2 TYR 19 -16.168 -13.139 -8.694 126 HD2 TYR 19 HD1 TYR 19 -19.707 -14.283 -6.632 127 HE1 TYR 19 HE2 TYR 19 -14.997 -15.096 -7.788 128 HE2 TYR 19 HE1 TYR 19 -18.543 -16.242 -5.710 129 HH TYR 19 HH TYR 19 -16.575 -17.210 -5.386 130 H ALA 20 HN ALA 20 -20.179 -10.067 -6.457 131 HA ALA 20 HA ALA 20 -20.581 -9.553 -4.259 132 1HB ALA 20 HMB ALA 20 -19.082 -12.150 -4.179 133 2HB ALA 20 HMB ALA 20 -19.514 -11.320 -2.662 134 3HB ALA 20 HMB ALA 20 -20.790 -11.797 -3.811 135 H ALA 21 HN ALA 21 -18.011 -8.621 -5.656 136 HA ALA 21 HA ALA 21 -16.401 -7.079 -5.145 137 1HB ALA 21 HMB ALA 21 -18.592 -6.392 -3.809 138 2HB ALA 21 HMB ALA 21 -17.534 -6.710 -2.411 139 3HB ALA 21 HMB ALA 21 -17.053 -5.509 -3.638 140 H GLU 22 HN GLU 22 -14.425 -7.800 -4.923 141 HA GLU 22 HA GLU 22 -13.577 -8.694 -2.208 142 1HB GLU 22 HBS GLU 22 -13.521 -10.267 -4.290 143 2HB GLU 22 HBR GLU 22 -12.155 -9.415 -4.760 144 1HG GLU 22 HGS GLU 22 -12.650 -11.254 -2.449 145 2HG GLU 22 HGR GLU 22 -11.201 -11.243 -3.492 146 H LYS 23 HN LYS 23 -13.957 -6.085 -3.703 147 HA LYS 23 HA LYS 23 -11.227 -5.376 -4.524 148 1HB LYS 23 HBS LYS 23 -12.344 -3.469 -5.645 149 2HB LYS 23 HBR LYS 23 -12.957 -5.065 -6.161 150 1HG LYS 23 HGR LYS 23 -14.987 -4.111 -5.882 151 2HG LYS 23 HGS LYS 23 -14.709 -4.461 -4.152 152 1HD LYS 23 HDS LYS 23 -14.488 -2.325 -3.595 153 2HD LYS 23 HDR LYS 23 -13.503 -1.963 -4.986 154 1HE LYS 23 HES LYS 23 -15.670 -0.724 -4.879 155 2HE LYS 23 HER LYS 23 -15.354 -1.625 -6.390 156 1HZ LYS 23 HZA LYS 23 -16.687 -3.438 -5.288 157 2HZ LYS 23 HZB LYS 23 -17.197 -2.310 -4.223 158 3HZ LYS 23 HZC LYS 23 -17.515 -2.134 -5.815 159 H VAL 24 HN VAL 24 -10.610 -3.041 -4.282 160 HA VAL 24 HA VAL 24 -11.594 -1.879 -1.731 161 HB VAL 24 HB VAL 24 -9.295 -0.693 -1.745 162 1HG1 VAL 24 HMG VAL 24 -10.273 -2.639 -0.226 163 2HG1 VAL 24 HMG VAL 24 -8.950 -3.555 -0.986 164 3HG1 VAL 24 HMG VAL 24 -8.594 -2.068 -0.074 165 1HG2 VAL 24 HMG VAL 24 -8.927 -2.505 -3.936 166 2HG2 VAL 24 HMG VAL 24 -7.831 -1.255 -3.300 167 3HG2 VAL 24 HMG VAL 24 -7.784 -2.903 -2.631 168 H ILE 25 HN ILE 25 -10.682 0.604 -1.881 169 HA ILE 25 HA ILE 25 -10.544 1.703 -4.516 170 HB ILE 25 HB ILE 25 -12.993 1.424 -4.445 171 1HG1 ILE 25 HG1 ILE 25 -13.197 4.255 -4.306 172 2HG1 ILE 25 HG1 ILE 25 -11.530 3.884 -4.830 173 1HG2 ILE 25 HMG ILE 25 -13.075 1.706 -1.871 174 2HG2 ILE 25 HMG ILE 25 -13.223 3.446 -2.239 175 3HG2 ILE 25 HMG ILE 25 -14.434 2.296 -2.865 176 1HD1 ILE 25 HMD ILE 25 -12.576 2.361 -6.582 177 2HD1 ILE 25 HMD ILE 25 -14.134 3.123 -6.165 178 3HD1 ILE 25 HMD ILE 25 -12.799 4.117 -6.808 179 H GLY 26 HN GLY 26 -9.746 3.777 -4.516 180 1HA GLY 26 HAR GLY 26 -9.282 5.325 -2.096 181 2HA GLY 26 HAS GLY 26 -7.893 4.306 -2.559 182 H ALA 27 HN ALA 27 -8.651 7.321 -2.628 183 HA ALA 27 HA ALA 27 -7.893 9.129 -3.816 184 1HB ALA 27 HMB ALA 27 -5.810 7.885 -4.105 185 2HB ALA 27 HMB ALA 27 -6.492 7.060 -5.530 186 3HB ALA 27 HMB ALA 27 -6.225 8.822 -5.564 187 H GLY 28 HN GLY 28 -7.942 6.925 -6.588 188 1HA GLY 28 HAS GLY 28 -10.735 7.540 -7.201 189 2HA GLY 28 HAR GLY 28 -9.564 8.145 -8.404 190 H LYS 29 HN LYS 29 -8.743 5.314 -6.568 191 HA LYS 29 HA LYS 29 -9.028 3.692 -9.056 192 1HB LYS 29 HBR LYS 29 -6.753 4.178 -7.202 193 2HB LYS 29 HBS LYS 29 -6.987 2.499 -7.765 194 1HG LYS 29 HGR LYS 29 -5.402 3.757 -9.190 195 2HG LYS 29 HGS LYS 29 -6.850 3.225 -10.092 196 1HD LYS 29 HDS LYS 29 -7.824 5.443 -9.892 197 2HD LYS 29 HDR LYS 29 -6.465 5.976 -8.940 198 1HE LYS 29 HES LYS 29 -6.175 6.788 -11.159 199 2HE LYS 29 HER LYS 29 -4.955 5.524 -10.832 200 1HZ LYS 29 HZC LYS 29 -7.029 4.170 -11.870 201 2HZ LYS 29 HZA LYS 29 -7.054 5.549 -12.745 202 3HZ LYS 29 HZB LYS 29 -5.700 4.639 -12.695 203 H SER 30 HN SER 30 -10.086 1.860 -8.908 204 HA SER 30 HA SER 30 -10.552 0.633 -6.241 205 1HB SER 30 HBR SER 30 -12.193 0.868 -8.585 206 2HB SER 30 HBS SER 30 -11.853 -0.855 -8.256 207 HG SER 30 HG SER 30 -13.697 -0.339 -7.199 208 CH2 TRP 31 CH2 TRP 31 -3.267 1.418 -6.776 209 H TRP 31 HN TRP 31 -10.003 -1.505 -5.879 210 HA TRP 31 HA TRP 31 -8.190 -2.785 -7.792 211 1HB TRP 31 HBS TRP 31 -7.126 -2.617 -5.021 212 2HB TRP 31 HBR TRP 31 -6.282 -2.794 -6.586 213 HD1 TRP 31 HD1 TRP 31 -8.440 0.110 -5.087 214 HE1 TRP 31 HE1 TRP 31 -7.095 2.290 -5.304 215 HE3 TRP 31 HE3 TRP 31 -4.160 -1.844 -7.022 216 HZ2 TRP 31 HZ2 TRP 31 -4.502 3.031 -6.074 217 HZ3 TRP 31 HZ3 TRP 31 -2.237 -0.359 -7.343 218 HH2 TRP 31 HH2 TRP 31 -2.419 2.043 -6.959 219 H HIS 32 HN ZHI 32 -7.239 -4.804 -6.275 220 HA HIS 32 HA ZHI 32 -9.595 -6.029 -4.946 221 1HB HIS 32 HBS ZHI 32 -7.044 -7.203 -6.077 222 2HB HIS 32 HBR ZHI 32 -7.966 -8.065 -4.811 223 HD2 HIS 32 HD2 ZHI 32 -10.626 -8.761 -5.589 224 HE1 HIS 32 HE1 ZHI 32 -9.645 -8.823 -9.684 225 HE2 HIS 32 HE2 ZHI 32 -11.271 -9.632 -7.939 226 H LYS 33 HN LYS 33 -9.183 -7.222 -2.947 227 HA LYS 33 HA LYS 33 -7.596 -5.721 -1.011 228 1HB LYS 33 HBR LYS 33 -8.925 -8.425 -0.670 229 2HB LYS 33 HBS LYS 33 -8.363 -7.307 0.605 230 1HG LYS 33 HGR LYS 33 -10.313 -6.094 -1.238 231 2HG LYS 33 HGS LYS 33 -10.953 -7.507 -0.351 232 1HD LYS 33 HDS LYS 33 -10.025 -6.422 1.751 233 2HD LYS 33 HDR LYS 33 -9.771 -4.993 0.787 234 1HE LYS 33 HES LYS 33 -12.097 -4.751 0.322 235 2HE LYS 33 HER LYS 33 -12.443 -6.340 1.060 236 1HZ LYS 33 HZB LYS 33 -11.174 -4.995 3.001 237 2HZ LYS 33 HZC LYS 33 -12.062 -3.813 2.308 238 3HZ LYS 33 HZA LYS 33 -12.794 -5.159 2.875 239 H SER 34 HN SER 34 -7.115 -8.287 -3.240 240 HA SER 34 HA SER 34 -4.508 -8.900 -1.948 241 1HB SER 34 HBR SER 34 -5.380 -10.708 -4.078 242 2HB SER 34 HBS SER 34 -4.788 -11.043 -2.424 243 HG SER 34 HG SER 34 -7.393 -10.642 -3.511 244 H CYS 35 HN CYS 35 -5.359 -6.668 -3.850 245 HA CYS 35 HA CYS 35 -3.107 -7.117 -5.750 246 1HB CYS 35 HBS CYS 35 -5.785 -5.857 -6.091 247 2HB CYS 35 HBR CYS 35 -4.393 -5.110 -6.926 248 H PHE 36 HN PHE 36 -4.410 -5.269 -3.164 249 HA PHE 36 HA PHE 36 -3.358 -2.735 -3.711 250 1HB PHE 36 HBS PHE 36 -4.755 -3.896 -1.534 251 2HB PHE 36 HBR PHE 36 -3.247 -3.218 -0.852 252 HD1 PHE 36 HD2 PHE 36 -2.785 -0.761 -2.389 253 HD2 PHE 36 HD1 PHE 36 -6.497 -2.560 -1.332 254 HE1 PHE 36 HE2 PHE 36 -3.847 1.473 -2.347 255 HE2 PHE 36 HE1 PHE 36 -7.574 -0.356 -1.270 256 HZ PHE 36 HZ PHE 36 -6.250 1.665 -1.769 257 NH1 ARG 37 NH1 ARG 37 3.120 -4.745 -6.792 258 NH2 ARG 37 NH2 ARG 37 4.594 -3.230 -7.689 259 H ARG 37 HN ARG 37 -1.342 -2.341 -4.223 260 HA ARG 37 HA ARG 37 0.795 -3.943 -2.911 261 1HB ARG 37 HBS ARG 37 2.058 -3.482 -5.039 262 2HB ARG 37 HBR ARG 37 0.634 -4.551 -5.188 263 1HG ARG 37 HGS ARG 37 -0.672 -2.720 -6.131 264 2HG ARG 37 HGR ARG 37 0.708 -1.604 -5.923 265 1HD ARG 37 HDS ARG 37 0.827 -4.127 -7.567 266 2HD ARG 37 HDR ARG 37 0.372 -2.531 -8.229 267 HE ARG 37 HE ARG 37 2.591 -1.785 -7.914 268 1HH1 ARG 37 HH1 ARG 37 2.190 -5.003 -6.531 269 2HH1 ARG 37 HH1 ARG 37 3.882 -5.367 -6.610 270 1HH2 ARG 37 HH2 ARG 37 4.780 -2.341 -8.110 271 2HH2 ARG 37 HH2 ARG 37 5.348 -3.860 -7.501 272 H CYS 38 HN CYS 38 1.698 -2.741 -1.392 273 HA CYS 38 HA CYS 38 2.388 0.087 -1.655 274 1HB CYS 38 HBS CYS 38 2.082 -1.106 0.522 275 2HB CYS 38 HBR CYS 38 3.555 -2.045 0.148 276 H ALA 39 HN ALA 39 3.671 0.674 -3.231 277 HA ALA 39 HA ALA 39 6.061 -0.928 -3.896 278 1HB ALA 39 HMB ALA 39 4.639 0.177 -5.645 279 2HB ALA 39 HMB ALA 39 5.195 1.747 -5.013 280 3HB ALA 39 HMB ALA 39 6.371 0.595 -5.692 281 H LYS 40 HN LYS 40 5.854 0.060 -1.238 282 HA LYS 40 HA LYS 40 8.169 1.945 -1.235 283 1HB LYS 40 HBS LYS 40 5.756 2.628 -0.352 284 2HB LYS 40 HBR LYS 40 6.314 1.752 1.102 285 1HG LYS 40 HGR LYS 40 7.711 4.107 -0.226 286 2HG LYS 40 HGS LYS 40 6.773 4.152 1.295 287 1HD LYS 40 HDS LYS 40 8.569 2.158 1.801 288 2HD LYS 40 HDR LYS 40 9.499 3.203 0.762 289 1HE LYS 40 HES LYS 40 9.508 4.959 2.223 290 2HE LYS 40 HER LYS 40 7.982 4.443 2.995 291 1HZ LYS 40 HZB LYS 40 9.978 2.506 3.342 292 2HZ LYS 40 HZC LYS 40 10.524 3.950 3.871 293 3HZ LYS 40 HZA LYS 40 9.137 3.331 4.473 294 H CYS 41 HN CYS 41 6.468 -0.562 0.684 295 HA CYS 41 HA CYS 41 9.129 -1.490 1.640 296 1HB CYS 41 HBS CYS 41 7.949 -2.963 3.186 297 2HB CYS 41 HBR CYS 41 7.623 -1.235 3.483 298 H GLY 42 HN GLY 42 6.568 -1.948 -0.582 299 1HA GLY 42 HAR GLY 42 6.993 -2.975 -2.674 300 2HA GLY 42 HAS GLY 42 8.323 -3.908 -1.936 301 H LYS 43 HN LYS 43 5.394 -3.724 -0.125 302 HA LYS 43 HA LYS 43 5.153 -6.647 -0.475 303 1HB LYS 43 HBR LYS 43 5.696 -5.493 1.753 304 2HB LYS 43 HBS LYS 43 3.983 -4.985 1.761 305 1HG LYS 43 HGR LYS 43 3.930 -6.936 3.028 306 2HG LYS 43 HGS LYS 43 3.490 -7.527 1.400 307 1HD LYS 43 HDS LYS 43 6.237 -7.707 1.401 308 2HD LYS 43 HDR LYS 43 5.836 -8.083 3.054 309 1HE LYS 43 HES LYS 43 4.711 -9.468 0.622 310 2HE LYS 43 HER LYS 43 5.957 -10.092 1.740 311 1HZ LYS 43 HZC LYS 43 3.580 -9.256 3.051 312 2HZ LYS 43 HZA LYS 43 3.309 -10.463 1.985 313 3HZ LYS 43 HZB LYS 43 4.404 -10.661 3.180 314 H SER 44 HN SER 44 3.204 -7.694 -0.660 315 HA SER 44 HA SER 44 0.796 -6.232 -1.478 316 1HB SER 44 HBR SER 44 1.678 -8.986 -1.498 317 2HB SER 44 HBS SER 44 0.109 -8.830 -0.659 318 HG SER 44 HG SER 44 0.923 -7.920 -3.294 319 H LEU 45 HN LEU 45 -0.937 -5.819 -0.206 320 HA LEU 45 HA LEU 45 -0.031 -5.275 2.551 321 1HB LEU 45 HBS LEU 45 -1.241 -3.877 0.358 322 2HB LEU 45 HBR LEU 45 -2.335 -3.806 1.765 323 HG LEU 45 HG LEU 45 0.424 -2.640 1.436 324 1HD1 LEU 45 HMD LEU 45 -2.303 -1.737 1.439 325 2HD1 LEU 45 HMD LEU 45 -1.420 -0.993 2.796 326 3HD1 LEU 45 HMD LEU 45 -0.804 -0.824 1.132 327 1HD2 LEU 45 HMD LEU 45 -0.664 -3.845 3.830 328 2HD2 LEU 45 HMD LEU 45 0.902 -3.042 3.571 329 3HD2 LEU 45 HMD LEU 45 -0.529 -2.080 4.028 330 H GLU 46 HN GLU 46 -2.361 -4.413 3.644 331 HA GLU 46 HA GLU 46 -4.090 -6.852 3.793 332 1HB GLU 46 HBR GLU 46 -4.014 -4.775 5.933 333 2HB GLU 46 HBS GLU 46 -4.514 -6.376 5.975 334 1HG GLU 46 HGS GLU 46 -1.804 -6.519 5.240 335 2HG GLU 46 HGR GLU 46 -1.857 -5.426 6.650 336 H SER 47 HN SER 47 -6.096 -5.467 5.279 337 HA SER 47 HA SER 47 -7.439 -4.375 2.916 338 1HB SER 47 HBS SER 47 -9.469 -4.869 3.994 339 2HB SER 47 HBR SER 47 -8.379 -6.249 4.315 340 HG SER 47 HG SER 47 -7.801 -5.285 6.339 341 H THR 48 HN THR 48 -7.188 -3.519 6.389 342 HA THR 48 HA THR 48 -8.088 -0.782 5.670 343 HB THR 48 HB THR 48 -8.670 -0.678 8.191 344 HG1 THR 48 HG1 THR 48 -8.428 -3.337 7.686 345 1HG2 THR 48 HMG THR 48 -10.160 -1.719 6.028 346 2HG2 THR 48 HMG THR 48 -10.507 -2.750 7.441 347 3HG2 THR 48 HMG THR 48 -10.757 -0.988 7.540 348 H THR 49 HN THR 49 -5.368 -1.553 5.345 349 HA THR 49 HA THR 49 -4.210 0.600 7.002 350 HB THR 49 HB THR 49 -2.139 -0.891 7.386 351 HG1 THR 49 HG1 THR 49 -2.178 -2.654 6.938 352 1HG2 THR 49 HMG THR 49 -4.318 -0.509 9.000 353 2HG2 THR 49 HMG THR 49 -4.202 -2.286 8.945 354 3HG2 THR 49 HMG THR 49 -2.806 -1.319 9.482 355 H LEU 50 HN LEU 50 -4.470 1.622 4.903 356 HA LEU 50 HA LEU 50 -2.033 1.268 3.274 357 1HB LEU 50 HBS LEU 50 -3.221 0.942 1.258 358 2HB LEU 50 HBR LEU 50 -3.837 -0.249 2.440 359 HG LEU 50 HG LEU 50 -5.678 1.682 2.756 360 1HD1 LEU 50 HMD LEU 50 -4.437 2.066 0.062 361 2HD1 LEU 50 HMD LEU 50 -6.211 2.159 0.196 362 3HD1 LEU 50 HMD LEU 50 -5.186 3.252 1.160 363 1HD2 LEU 50 HMD LEU 50 -5.412 -0.654 0.880 364 2HD2 LEU 50 HMD LEU 50 -6.366 -0.499 2.377 365 3HD2 LEU 50 HMD LEU 50 -6.905 0.319 0.888 366 H ALA 51 HN ALA 51 -1.763 3.025 1.722 367 HA ALA 51 HA ALA 51 -3.365 5.471 2.256 368 1HB ALA 51 HMB ALA 51 -0.865 4.964 3.390 369 2HB ALA 51 HMB ALA 51 -0.530 6.029 2.001 370 3HB ALA 51 HMB ALA 51 -1.695 6.535 3.252 371 H ASP 52 HN ASP 52 -4.135 6.054 0.379 372 HA ASP 52 HA ASP 52 -2.574 5.689 -2.079 373 1HB ASP 52 HBS ASP 52 -4.567 6.690 -3.191 374 2HB ASP 52 HBR ASP 52 -4.823 5.131 -2.355 375 H LYS 53 HN LYS 53 -2.306 7.502 -3.561 376 HA LYS 53 HA LYS 53 -2.020 10.199 -2.579 377 1HB LYS 53 HBR LYS 53 -0.301 8.760 -1.255 378 2HB LYS 53 HBS LYS 53 0.590 8.715 -2.803 379 1HG LYS 53 HGR LYS 53 -0.099 11.419 -2.416 380 2HG LYS 53 HGS LYS 53 0.430 10.829 -0.814 381 1HD LYS 53 HDS LYS 53 2.410 11.523 -1.673 382 2HD LYS 53 HDR LYS 53 2.417 9.821 -2.048 383 1HE LYS 53 HES LYS 53 3.220 10.995 -3.956 384 2HE LYS 53 HER LYS 53 1.608 10.316 -4.322 385 1HZ LYS 53 HZC LYS 53 0.700 12.504 -3.826 386 2HZ LYS 53 HZA LYS 53 2.202 13.105 -3.606 387 3HZ LYS 53 HZB LYS 53 1.749 12.554 -5.077 388 H ASP 54 HN ASP 54 -2.702 10.874 -4.537 389 HA ASP 54 HA ASP 54 -2.569 11.531 -6.701 390 1HB ASP 54 HBR ASP 54 0.241 11.403 -5.747 391 2HB ASP 54 HBS ASP 54 -0.057 11.686 -7.486 392 H GLY 55 HN GLY 55 -2.688 8.582 -6.026 393 1HA GLY 55 HAR GLY 55 -3.555 7.102 -7.679 394 2HA GLY 55 HAS GLY 55 -2.388 7.753 -8.860 395 H GLU 56 HN GLU 56 -0.264 7.651 -6.683 396 HA GLU 56 HA GLU 56 0.206 4.698 -6.636 397 1HB GLU 56 HBR GLU 56 1.826 6.625 -7.619 398 2HB GLU 56 HBS GLU 56 2.206 6.780 -5.991 399 1HG GLU 56 HGS GLU 56 3.269 4.821 -5.735 400 2HG GLU 56 HGR GLU 56 2.326 3.950 -6.975 401 H ILE 57 HN ILE 57 1.364 4.018 -4.623 402 HA ILE 57 HA ILE 57 0.044 5.233 -2.253 403 HB ILE 57 HB ILE 57 -1.174 3.126 -1.865 404 1HG1 ILE 57 HG1 ILE 57 -0.005 2.221 -4.525 405 2HG1 ILE 57 HG1 ILE 57 0.455 1.615 -2.909 406 1HG2 ILE 57 HMG ILE 57 -1.909 5.037 -3.621 407 2HG2 ILE 57 HMG ILE 57 -1.979 3.595 -4.669 408 3HG2 ILE 57 HMG ILE 57 -2.932 3.650 -3.163 409 1HD1 ILE 57 HMD ILE 57 -2.424 1.429 -3.597 410 2HD1 ILE 57 HMD ILE 57 -1.318 0.386 -4.532 411 3HD1 ILE 57 HMD ILE 57 -1.357 0.274 -2.751 412 OH TYR 58 OH TYR 58 2.708 9.488 1.729 413 H TYR 58 HN TYR 58 0.979 4.800 -0.354 414 HA TYR 58 HA TYR 58 2.560 2.333 -0.156 415 1HB TYR 58 HBS TYR 58 3.961 3.474 1.677 416 2HB TYR 58 HBR TYR 58 4.371 3.834 -0.024 417 HD1 TYR 58 HD2 TYR 58 3.424 6.006 -1.012 418 HD2 TYR 58 HD1 TYR 58 3.433 5.246 3.172 419 HE1 TYR 58 HE2 TYR 58 3.002 8.386 -0.588 420 HE2 TYR 58 HE1 TYR 58 3.024 7.629 3.612 421 HH TYR 58 HH TYR 58 1.621 9.536 1.744 422 H CYS 59 HN CYS 59 2.776 1.894 2.365 423 HA CYS 59 HA CYS 59 -0.107 1.611 2.772 424 1HB CYS 59 HBR CYS 59 0.219 -0.568 3.407 425 2HB CYS 59 HBS CYS 59 1.246 -0.264 1.984 426 H LYS 60 HN LYS 60 -1.041 1.076 4.808 427 HA LYS 60 HA LYS 60 -0.089 2.847 6.983 428 1HB LYS 60 HBS LYS 60 -2.626 2.138 6.212 429 2HB LYS 60 HBR LYS 60 -2.292 0.955 7.509 430 1HG LYS 60 HGR LYS 60 -2.550 2.502 9.110 431 2HG LYS 60 HGS LYS 60 -1.495 3.668 8.261 432 1HD LYS 60 HDS LYS 60 -3.521 4.763 8.383 433 2HD LYS 60 HDR LYS 60 -3.412 4.168 6.750 434 1HE LYS 60 HES LYS 60 -5.334 3.110 6.942 435 2HE LYS 60 HER LYS 60 -4.680 2.165 8.311 436 1HZ LYS 60 HZC LYS 60 -5.669 4.889 8.694 437 2HZ LYS 60 HZA LYS 60 -6.695 3.619 8.705 438 3HZ LYS 60 HZB LYS 60 -5.488 3.700 9.800 439 H GLY 61 HN GLY 61 0.153 -0.353 5.763 440 1HA GLY 61 HAR GLY 61 1.235 -1.691 8.033 441 2HA GLY 61 HAS GLY 61 1.635 -1.999 6.322 442 H CYS 62 HN CYS 62 2.265 1.117 6.387 443 HA CYS 62 HA CYS 62 5.086 0.683 7.107 444 1HB CYS 62 HBS CYS 62 3.577 1.837 4.878 445 2HB CYS 62 HBR CYS 62 4.897 2.895 5.449 446 OH TYR 63 OH TYR 63 2.829 10.653 7.385 447 H TYR 63 HN TYR 63 2.671 3.308 6.966 448 HA TYR 63 HA TYR 63 3.825 5.016 8.921 449 1HB TYR 63 HBR TYR 63 1.283 4.733 7.535 450 2HB TYR 63 HBS TYR 63 1.037 5.135 9.259 451 HD1 TYR 63 HD1 TYR 63 3.041 6.257 6.275 452 HD2 TYR 63 HD2 TYR 63 1.174 7.351 9.936 453 HE1 TYR 63 HE1 TYR 63 3.472 8.626 5.780 454 HE2 TYR 63 HE2 TYR 63 1.603 9.719 9.458 455 HH TYR 63 HH TYR 63 3.729 10.830 7.970 456 H ALA 64 HN ALA 64 2.478 1.870 9.135 457 HA ALA 64 HA ALA 64 2.261 1.950 12.066 458 1HB ALA 64 HMB ALA 64 0.801 0.482 10.750 459 2HB ALA 64 HMB ALA 64 2.230 -0.384 10.132 460 3HB ALA 64 HMB ALA 64 1.841 -0.432 11.871 461 H LYS 65 HN LYS 65 4.231 0.061 9.736 462 HA LYS 65 HA LYS 65 5.882 -1.037 11.662 463 1HB LYS 65 HBR LYS 65 5.829 -0.901 8.760 464 2HB LYS 65 HBS LYS 65 7.503 -0.860 9.385 465 1HG LYS 65 HGR LYS 65 7.361 -3.102 9.436 466 2HG LYS 65 HGS LYS 65 6.347 -2.873 10.889 467 1HD LYS 65 HDS LYS 65 4.359 -2.747 9.342 468 2HD LYS 65 HDR LYS 65 5.423 -3.236 8.051 469 1HE LYS 65 HES LYS 65 4.504 -4.816 10.415 470 2HE LYS 65 HER LYS 65 4.484 -5.222 8.675 471 1HZ LYS 65 HZC LYS 65 6.899 -5.015 10.338 472 2HZ LYS 65 HZA LYS 65 6.189 -6.411 9.877 473 3HZ LYS 65 HZB LYS 65 6.855 -5.426 8.757 474 H ASN 66 HN ASN 66 5.940 2.153 10.399 475 HA ASN 66 HA ASN 66 8.659 2.733 10.991 476 1HB ASN 66 HBS ASN 66 6.319 4.195 10.061 477 2HB ASN 66 HBR ASN 66 7.390 5.159 11.118 478 1HD2 ASN 66 HD2 ASN 66 9.452 3.471 7.995 479 2HD2 ASN 66 HD2 ASN 66 8.576 2.499 9.131 480 H PHE 67 HN PHE 67 5.841 2.446 12.953 481 HA PHE 67 HA PHE 67 7.458 2.984 15.363 482 1HB PHE 67 HBR PHE 67 5.240 4.737 14.377 483 2HB PHE 67 HBS PHE 67 5.242 4.319 16.116 484 HD1 PHE 67 HD2 PHE 67 7.309 5.948 13.427 485 HD2 PHE 67 HD1 PHE 67 6.782 5.161 17.581 486 HE1 PHE 67 HE2 PHE 67 8.991 7.680 13.961 487 HE2 PHE 67 HE1 PHE 67 8.446 6.875 18.138 488 HZ PHE 67 HZ PHE 67 9.506 8.181 16.334 489 H GLY 68 HN GLY 68 7.179 1.282 16.570 490 1HA GLY 68 HAR GLY 68 4.870 0.231 17.679 491 2HA GLY 68 HAS GLY 68 5.037 -0.610 16.111 492 HA PRO 69 HA PRO 69 8.152 -3.283 17.118 493 1HB PRO 69 HBS PRO 69 10.472 -2.031 16.150 494 2HB PRO 69 HBR PRO 69 9.769 -3.412 15.611 495 1HG PRO 69 HGS PRO 69 9.735 -1.087 14.342 496 2HG PRO 69 HGR PRO 69 8.674 -2.336 14.033 497 1HD PRO 69 HDS PRO 69 8.164 0.091 15.323 498 2HD PRO 69 HDR PRO 69 7.075 -1.005 14.732 499 H LYS 70 HN LYS 70 7.833 -3.208 19.290 500 HA LYS 70 HA LYS 70 8.692 -3.396 21.405 501 1HB LYS 70 HBR LYS 70 10.807 -3.998 19.764 502 2HB LYS 70 HBS LYS 70 11.459 -2.644 20.729 503 1HG LYS 70 HGR LYS 70 12.016 -4.275 22.194 504 2HG LYS 70 HGS LYS 70 10.303 -4.154 22.686 505 1HD LYS 70 HDS LYS 70 10.044 -5.891 20.667 506 2HD LYS 70 HDR LYS 70 11.695 -6.236 21.104 507 1HE LYS 70 HES LYS 70 10.344 -6.132 23.547 508 2HE LYS 70 HER LYS 70 9.265 -7.004 22.421 509 1HZ LYS 70 HZC LYS 70 12.102 -7.678 22.597 510 2HZ LYS 70 HZA LYS 70 11.035 -8.301 23.664 511 3HZ LYS 70 HZB LYS 70 10.859 -8.597 22.068 512 H GLY 71 HN GLY 71 11.010 -1.023 20.085 513 1HA GLY 71 HAS GLY 71 10.399 1.443 20.854 514 2HA GLY 71 HAR GLY 71 10.467 0.662 22.456 515 H PHE 72 HN PHE 72 12.171 2.757 21.412 516 HA PHE 72 HA PHE 72 14.686 1.457 22.171 517 1HB PHE 72 HBS PHE 72 14.454 2.026 19.496 518 2HB PHE 72 HBR PHE 72 15.129 3.559 20.125 519 HD1 PHE 72 HD1 PHE 72 15.542 -0.102 20.373 520 HD2 PHE 72 HD2 PHE 72 17.519 3.672 20.304 521 HE1 PHE 72 HE1 PHE 72 17.701 -1.255 20.511 522 HE2 PHE 72 HE2 PHE 72 19.710 2.533 20.439 523 HZ PHE 72 HZ PHE 72 19.785 0.061 20.606 524 H GLY 73 HN GLY 73 15.694 2.576 23.668 525 1HA GLY 73 HAR GLY 73 15.316 5.457 24.079 526 2HA GLY 73 HAS GLY 73 14.432 4.403 25.213 527 H PHE 74 HN PHE 74 15.487 3.492 26.875 528 HA PHE 74 HA PHE 74 18.446 3.778 27.000 529 1HB PHE 74 HBR PHE 74 18.010 3.011 29.473 530 2HB PHE 74 HBS PHE 74 17.755 4.717 29.004 531 HD1 PHE 74 HD1 PHE 74 15.916 1.508 29.009 532 HD2 PHE 74 HD2 PHE 74 15.704 5.695 29.766 533 HE1 PHE 74 HE1 PHE 74 13.620 1.223 29.823 534 HE2 PHE 74 HE2 PHE 74 13.387 5.436 30.589 535 HZ PHE 74 HZ PHE 74 12.374 3.176 30.670 536 H GLY 75 HN GLY 75 19.208 1.881 28.635 537 1HA GLY 75 HAS GLY 75 18.133 -0.514 29.025 538 2HA GLY 75 HAR GLY 75 18.564 -0.682 27.303 539 H GLN 76 HN GLN 76 20.858 -0.068 26.752 540 HA GLN 76 HA GLN 76 23.110 -0.313 26.968 541 1HB GLN 76 HBR GLN 76 22.262 1.413 28.963 542 2HB GLN 76 HBS GLN 76 23.313 0.248 29.817 543 1HG GLN 76 HGS GLN 76 24.756 1.961 29.155 544 2HG GLN 76 HGR GLN 76 25.005 0.673 27.944 545 1HE2 GLN 76 HE2 GLN 76 23.572 4.356 26.945 546 2HE2 GLN 76 HE2 GLN 76 23.897 3.892 28.581 547 H GLY 77 HN GLY 77 24.858 -1.189 28.724 548 1HA GLY 77 HAR GLY 77 24.400 -4.021 28.477 549 2HA GLY 77 HAS GLY 77 25.876 -3.227 29.087 550 H ALA 78 HN ALA 78 24.728 -5.580 30.165 551 HA ALA 78 HA ALA 78 24.832 -4.737 32.923 552 1HB ALA 78 HMB ALA 78 22.298 -4.814 32.030 553 2HB ALA 78 HMB ALA 78 22.510 -6.526 32.476 554 3HB ALA 78 HMB ALA 78 22.776 -5.249 33.690 555 H GLY 79 HN GLY 79 25.892 -6.198 34.074 556 1HA GLY 79 HAS GLY 79 26.273 -8.951 33.010 557 2HA GLY 79 HAR GLY 79 27.676 -7.860 33.158 558 H ALA 80 HN ALA 80 27.133 -6.529 35.500 559 HA ALA 80 HA ALA 80 27.174 -6.634 37.784 560 1HB ALA 80 HMB ALA 80 25.281 -8.838 37.042 561 2HB ALA 80 HMB ALA 80 25.802 -8.648 38.736 562 3HB ALA 80 HMB ALA 80 24.982 -7.305 37.898 563 H LEU 81 HN LEU 81 26.999 -10.146 37.279 564 HA LEU 81 HA LEU 81 29.536 -10.353 38.809 565 1HB LEU 81 HBR LEU 81 27.013 -11.190 39.383 566 2HB LEU 81 HBS LEU 81 27.689 -12.654 38.614 567 HG LEU 81 HG LEU 81 29.660 -11.999 40.389 568 1HD1 LEU 81 HMD LEU 81 27.044 -10.953 41.381 569 2HD1 LEU 81 HMD LEU 81 28.075 -11.847 42.527 570 3HD1 LEU 81 HMD LEU 81 28.705 -10.394 41.709 571 1HD2 LEU 81 HMD LEU 81 27.193 -13.733 40.722 572 2HD2 LEU 81 HMD LEU 81 28.744 -14.198 39.978 573 3HD2 LEU 81 HMD LEU 81 28.662 -13.853 41.725 574 H ILE 82 HN ILE 82 31.108 -10.487 37.331 575 HA ILE 82 HA ILE 82 30.952 -12.657 35.305 576 HB ILE 82 HB ILE 82 31.672 -10.320 34.603 577 1HG1 ILE 82 HG1 ILE 82 33.956 -11.479 33.594 578 2HG1 ILE 82 HG1 ILE 82 33.015 -12.906 34.112 579 1HG2 ILE 82 HMG ILE 82 33.590 -10.713 36.736 580 2HG2 ILE 82 HMG ILE 82 34.397 -10.358 35.186 581 3HG2 ILE 82 HMG ILE 82 33.166 -9.237 35.828 582 1HD1 ILE 82 HMD ILE 82 31.152 -11.335 32.784 583 2HD1 ILE 82 HMD ILE 82 32.641 -11.139 31.822 584 3HD1 ILE 82 HMD ILE 82 31.990 -12.770 32.137 585 H HIS 83 HN HIS 83 32.143 -11.804 38.403 586 HA HIS 83 HA HIS 83 33.083 -13.125 40.012 587 1HB HIS 83 HBS HIS 83 31.770 -15.013 39.030 588 2HB HIS 83 HBR HIS 83 33.147 -15.366 37.946 589 HD1 HIS 83 HD1 HIS 83 33.801 -17.656 38.997 590 HD2 HIS 83 HD2 HIS 83 33.644 -14.526 41.741 591 HE1 HIS 83 HE1 HIS 83 34.937 -18.479 41.074 592 HE2 HIS 83 HE2 HIS 83 34.866 -16.581 42.730 593 H SER 84 HN SER 84 34.638 -14.673 37.212 594 HA SER 84 HA SER 84 37.168 -13.352 37.410 595 1HB SER 84 HBR SER 84 36.623 -15.045 39.581 596 2HB SER 84 HBS SER 84 37.703 -15.970 38.498 597 HG SER 84 HG SER 84 38.444 -14.340 40.300 598 H GLN 85 HN GLN 85 38.861 -15.440 36.858 599 HA GLN 85 HA GLN 85 37.635 -17.282 34.997 600 1HB GLN 85 HBS GLN 85 38.878 -14.900 33.933 601 2HB GLN 85 HBR GLN 85 39.763 -16.367 33.429 602 1HG GLN 85 HGS GLN 85 36.773 -16.298 33.220 603 2HG GLN 85 HGR GLN 85 37.760 -15.434 32.007 604 1HE2 GLN 85 HE2 GLN 85 37.821 -18.336 30.133 605 2HE2 GLN 85 HE2 GLN 85 37.403 -16.660 30.266 Start of MODEL 4 Raw file had 605 H/Q atoms Start of MODEL 4 1 1H MET 1 HNC MET 1 -18.103 -1.404 -20.775 2 2H MET 1 HNB MET 1 -18.817 -1.232 -22.234 3 3H MET 1 HN MET 1 -17.270 -1.743 -22.138 4 HA MET 1 HA MET 1 -16.449 0.270 -21.462 5 1HB MET 1 HBR MET 1 -17.139 1.782 -23.255 6 2HB MET 1 HBS MET 1 -16.922 0.113 -23.856 7 1HG MET 1 HGS MET 1 -19.427 -0.206 -23.615 8 2HG MET 1 HGR MET 1 -19.540 1.531 -23.241 9 1HE MET 1 HME MET 1 -19.437 3.338 -24.806 10 2HE MET 1 HME MET 1 -19.688 3.137 -26.558 11 3HE MET 1 HME MET 1 -20.855 2.441 -25.407 12 H ALA 2 HN ALA 2 -16.629 1.656 -19.873 13 HA ALA 2 HA ALA 2 -17.500 2.998 -18.233 14 1HB ALA 2 HMB ALA 2 -18.959 3.713 -20.485 15 2HB ALA 2 HMB ALA 2 -20.201 3.330 -19.266 16 3HB ALA 2 HMB ALA 2 -18.945 4.542 -18.908 17 H GLN 3 HN GLN 3 -19.855 3.133 -16.982 18 HA GLN 3 HA GLN 3 -21.217 0.577 -16.941 19 1HB GLN 3 HBS GLN 3 -19.141 0.757 -15.148 20 2HB GLN 3 HBR GLN 3 -20.547 1.285 -14.182 21 1HG GLN 3 HGS GLN 3 -21.644 -0.860 -15.313 22 2HG GLN 3 HGR GLN 3 -19.933 -1.367 -15.407 23 1HE2 GLN 3 HE2 GLN 3 -21.424 -2.638 -12.263 24 2HE2 GLN 3 HE2 GLN 3 -21.803 -2.769 -13.948 25 H LYS 4 HN LYS 4 -23.283 0.916 -16.708 26 HA LYS 4 HA LYS 4 -24.138 3.624 -15.800 27 1HB LYS 4 HBS LYS 4 -24.310 2.957 -18.280 28 2HB LYS 4 HBR LYS 4 -25.627 1.868 -17.757 29 1HG LYS 4 HGR LYS 4 -27.045 3.585 -17.935 30 2HG LYS 4 HGS LYS 4 -26.183 4.385 -16.589 31 1HD LYS 4 HDS LYS 4 -24.534 5.158 -18.441 32 2HD LYS 4 HDR LYS 4 -25.822 4.741 -19.538 33 1HE LYS 4 HES LYS 4 -25.929 7.088 -19.033 34 2HE LYS 4 HER LYS 4 -27.353 6.238 -18.369 35 1HZ LYS 4 HZB LYS 4 -25.904 6.142 -16.277 36 2HZ LYS 4 HZC LYS 4 -25.080 7.380 -16.952 37 3HZ LYS 4 HZA LYS 4 -26.677 7.534 -16.641 38 H VAL 5 HN VAL 5 -25.085 0.189 -16.033 39 HA VAL 5 HA VAL 5 -27.462 0.706 -14.421 40 HB VAL 5 HB VAL 5 -27.943 -1.693 -14.908 41 1HG1 VAL 5 HMG VAL 5 -28.350 0.487 -16.464 42 2HG1 VAL 5 HMG VAL 5 -27.473 -0.566 -17.598 43 3HG1 VAL 5 HMG VAL 5 -28.972 -1.140 -16.829 44 1HG2 VAL 5 HMG VAL 5 -25.557 -2.381 -15.206 45 2HG2 VAL 5 HMG VAL 5 -26.667 -2.946 -16.478 46 3HG2 VAL 5 HMG VAL 5 -25.581 -1.569 -16.790 47 H GLY 6 HN GLY 6 -24.515 -1.294 -14.208 48 1HA GLY 6 HAR GLY 6 -23.509 -1.518 -11.889 49 2HA GLY 6 HAS GLY 6 -25.177 -1.842 -11.346 50 H GLY 7 HN GLY 7 -23.381 -3.716 -10.774 51 1HA GLY 7 HAR GLY 7 -24.456 -6.148 -11.480 52 2HA GLY 7 HAS GLY 7 -23.317 -5.796 -12.806 53 H SER 8 HN SER 8 -21.128 -4.885 -11.944 54 HA SER 8 HA SER 8 -20.222 -6.562 -9.663 55 1HB SER 8 HBS SER 8 -18.444 -7.480 -10.961 56 2HB SER 8 HBR SER 8 -19.989 -7.803 -11.800 57 HG SER 8 HG SER 8 -18.222 -7.198 -13.173 58 H ASP 9 HN ASP 9 -17.738 -6.171 -9.414 59 HA ASP 9 HA ASP 9 -17.023 -3.406 -10.073 60 1HB ASP 9 HBS ASP 9 -17.889 -3.632 -7.636 61 2HB ASP 9 HBR ASP 9 -16.282 -4.356 -7.337 62 H GLY 10 HN GLY 10 -15.187 -3.332 -11.071 63 1HA GLY 10 HAS GLY 10 -13.683 -5.895 -11.228 64 2HA GLY 10 HAR GLY 10 -13.998 -4.774 -12.579 65 H CYS 11 HN CYS 11 -11.498 -5.511 -12.398 66 HA CYS 11 HA CYS 11 -10.028 -3.550 -10.716 67 1HB CYS 11 HBS CYS 11 -10.157 -6.057 -10.118 68 2HB CYS 11 HBR CYS 11 -9.067 -6.288 -11.514 69 HA PRO 12 HA PRO 12 -8.261 -2.328 -14.652 70 1HB PRO 12 HBR PRO 12 -7.200 -0.157 -13.341 71 2HB PRO 12 HBS PRO 12 -8.395 -0.148 -14.467 72 1HG PRO 12 HGS PRO 12 -8.688 0.410 -11.863 73 2HG PRO 12 HGR PRO 12 -9.927 0.179 -12.956 74 1HD PRO 12 HDS PRO 12 -8.987 -1.583 -10.980 75 2HD PRO 12 HDR PRO 12 -10.441 -1.604 -11.772 76 NH1 ARG 13 NH1 ARG 13 -0.387 -1.382 -11.623 77 NH2 ARG 13 NH2 ARG 13 0.055 -0.244 -9.676 78 H ARG 13 HN ARG 13 -7.048 -3.287 -11.732 79 HA ARG 13 HA ARG 13 -4.294 -2.661 -12.272 80 1HB ARG 13 HBS ARG 13 -5.864 -3.462 -10.032 81 2HB ARG 13 HBR ARG 13 -4.535 -4.643 -10.220 82 1HG ARG 13 HGS ARG 13 -4.286 -1.635 -9.906 83 2HG ARG 13 HGR ARG 13 -3.850 -2.886 -8.709 84 1HD ARG 13 HDS ARG 13 -2.176 -3.764 -10.268 85 2HD ARG 13 HDR ARG 13 -2.591 -2.463 -11.420 86 HE ARG 13 HE ARG 13 -1.666 -1.742 -8.702 87 1HH1 ARG 13 HH1 ARG 13 -0.903 -2.074 -12.128 88 2HH1 ARG 13 HH1 ARG 13 0.336 -0.865 -12.081 89 1HH2 ARG 13 HH2 ARG 13 -0.129 -0.076 -8.708 90 2HH2 ARG 13 HH2 ARG 13 0.775 0.266 -10.146 91 H CYS 14 HN CYS 14 -6.021 -5.781 -11.856 92 HA CYS 14 HA CYS 14 -3.684 -7.167 -13.051 93 1HB CYS 14 HBR CYS 14 -4.806 -9.237 -12.315 94 2HB CYS 14 HBS CYS 14 -4.351 -8.132 -10.988 95 H GLY 15 HN GLY 15 -7.029 -6.282 -13.561 96 1HA GLY 15 HAS GLY 15 -7.630 -6.085 -15.946 97 2HA GLY 15 HAR GLY 15 -7.006 -7.741 -16.171 98 H GLN 16 HN GLN 16 -8.101 -8.644 -13.575 99 HA GLN 16 HA GLN 16 -10.420 -9.778 -14.705 100 1HB GLN 16 HBS GLN 16 -8.994 -10.000 -12.128 101 2HB GLN 16 HBR GLN 16 -10.736 -10.400 -12.093 102 1HG GLN 16 HGS GLN 16 -10.320 -12.390 -12.970 103 2HG GLN 16 HGR GLN 16 -9.565 -11.623 -14.395 104 1HE2 GLN 16 HE2 GLN 16 -7.307 -13.130 -11.301 105 2HE2 GLN 16 HE2 GLN 16 -9.005 -12.836 -11.121 106 H ALA 17 HN ALA 17 -12.543 -9.909 -13.515 107 HA ALA 17 HA ALA 17 -13.271 -7.347 -12.205 108 1HB ALA 17 HMB ALA 17 -14.124 -7.656 -14.652 109 2HB ALA 17 HMB ALA 17 -15.274 -8.795 -13.908 110 3HB ALA 17 HMB ALA 17 -15.236 -7.095 -13.378 111 H VAL 18 HN VAL 18 -14.720 -7.540 -10.532 112 HA VAL 18 HA VAL 18 -14.671 -10.268 -9.390 113 HB VAL 18 HB VAL 18 -14.906 -7.698 -7.837 114 1HG1 VAL 18 HMG VAL 18 -14.691 -10.487 -7.155 115 2HG1 VAL 18 HMG VAL 18 -13.306 -9.581 -6.498 116 3HG1 VAL 18 HMG VAL 18 -14.967 -9.073 -6.108 117 1HG2 VAL 18 HMG VAL 18 -12.501 -8.798 -9.202 118 2HG2 VAL 18 HMG VAL 18 -12.958 -7.117 -8.839 119 3HG2 VAL 18 HMG VAL 18 -12.306 -8.158 -7.552 120 OH TYR 19 OH TYR 19 -24.506 -11.241 -10.269 121 H TYR 19 HN TYR 19 -16.369 -11.169 -8.356 122 HA TYR 19 HA TYR 19 -18.951 -9.680 -8.441 123 1HB TYR 19 HBS TYR 19 -18.464 -11.802 -9.952 124 2HB TYR 19 HBR TYR 19 -18.837 -12.680 -8.442 125 HD1 TYR 19 HD2 TYR 19 -20.289 -9.704 -10.211 126 HD2 TYR 19 HD1 TYR 19 -21.033 -13.473 -8.386 127 HE1 TYR 19 HE2 TYR 19 -22.670 -9.492 -10.763 128 HE2 TYR 19 HE1 TYR 19 -23.425 -13.261 -8.908 129 HH TYR 19 HH TYR 19 -24.613 -11.965 -11.075 130 H ALA 20 HN ALA 20 -17.055 -12.165 -6.718 131 HA ALA 20 HA ALA 20 -18.615 -12.189 -4.310 132 1HB ALA 20 HMB ALA 20 -15.931 -13.089 -5.195 133 2HB ALA 20 HMB ALA 20 -16.134 -12.768 -3.453 134 3HB ALA 20 HMB ALA 20 -17.197 -13.939 -4.272 135 H ALA 21 HN ALA 21 -16.566 -9.870 -5.789 136 HA ALA 21 HA ALA 21 -16.138 -7.686 -5.224 137 1HB ALA 21 HMB ALA 21 -18.433 -8.343 -3.628 138 2HB ALA 21 HMB ALA 21 -17.304 -7.347 -2.674 139 3HB ALA 21 HMB ALA 21 -17.894 -6.762 -4.252 140 H GLU 22 HN GLU 22 -13.987 -8.073 -4.978 141 HA GLU 22 HA GLU 22 -13.064 -8.190 -2.138 142 1HB GLU 22 HBS GLU 22 -11.499 -8.639 -4.640 143 2HB GLU 22 HBR GLU 22 -10.878 -8.796 -3.088 144 1HG GLU 22 HGS GLU 22 -13.266 -10.424 -3.942 145 2HG GLU 22 HGR GLU 22 -11.673 -10.959 -4.540 146 H LYS 23 HN LYS 23 -14.325 -5.991 -3.505 147 HA LYS 23 HA LYS 23 -12.313 -4.415 -4.828 148 1HB LYS 23 HBR LYS 23 -14.097 -2.801 -5.190 149 2HB LYS 23 HBS LYS 23 -14.637 -4.455 -5.592 150 1HG LYS 23 HGR LYS 23 -15.459 -4.286 -3.004 151 2HG LYS 23 HGS LYS 23 -15.600 -2.576 -3.501 152 1HD LYS 23 HDS LYS 23 -16.693 -4.036 -5.613 153 2HD LYS 23 HDR LYS 23 -17.233 -4.868 -4.181 154 1HE LYS 23 HES LYS 23 -17.493 -1.886 -4.425 155 2HE LYS 23 HER LYS 23 -18.706 -3.018 -5.088 156 1HZ LYS 23 HZA LYS 23 -18.405 -3.948 -2.642 157 2HZ LYS 23 HZB LYS 23 -18.115 -2.367 -2.354 158 3HZ LYS 23 HZC LYS 23 -19.524 -2.825 -3.039 159 H VAL 24 HN VAL 24 -10.966 -3.032 -3.968 160 HA VAL 24 HA VAL 24 -11.778 -1.501 -1.553 161 HB VAL 24 HB VAL 24 -9.379 -0.621 -1.746 162 1HG1 VAL 24 HMG VAL 24 -10.477 -2.844 -0.395 163 2HG1 VAL 24 HMG VAL 24 -8.858 -3.330 -0.952 164 3HG1 VAL 24 HMG VAL 24 -9.054 -1.871 0.050 165 1HG2 VAL 24 HMG VAL 24 -9.334 -2.185 -4.037 166 2HG2 VAL 24 HMG VAL 24 -7.940 -1.435 -3.224 167 3HG2 VAL 24 HMG VAL 24 -8.388 -3.118 -2.853 168 H ILE 25 HN ILE 25 -10.995 0.859 -1.757 169 HA ILE 25 HA ILE 25 -10.904 1.866 -4.508 170 HB ILE 25 HB ILE 25 -12.567 3.670 -4.039 171 1HG1 ILE 25 HG1 ILE 25 -12.317 3.519 -1.549 172 2HG1 ILE 25 HG1 ILE 25 -14.000 3.663 -2.131 173 1HG2 ILE 25 HMG ILE 25 -13.274 1.709 -5.302 174 2HG2 ILE 25 HMG ILE 25 -13.737 0.891 -3.786 175 3HG2 ILE 25 HMG ILE 25 -14.606 2.360 -4.309 176 1HD1 ILE 25 HMD ILE 25 -13.604 0.923 -1.959 177 2HD1 ILE 25 HMD ILE 25 -12.729 1.567 -0.543 178 3HD1 ILE 25 HMD ILE 25 -14.456 1.950 -0.776 179 H GLY 26 HN GLY 26 -9.690 3.669 -4.723 180 1HA GLY 26 HAR GLY 26 -9.300 5.622 -2.737 181 2HA GLY 26 HAS GLY 26 -7.873 4.552 -2.699 182 H ALA 27 HN ALA 27 -8.712 7.404 -3.768 183 HA ALA 27 HA ALA 27 -8.093 8.827 -5.456 184 1HB ALA 27 HMB ALA 27 -5.935 7.531 -4.624 185 2HB ALA 27 HMB ALA 27 -5.962 6.916 -6.296 186 3HB ALA 27 HMB ALA 27 -5.889 8.670 -5.995 187 H GLY 28 HN GLY 28 -10.129 6.921 -6.106 188 1HA GLY 28 HAS GLY 28 -11.437 7.030 -8.052 189 2HA GLY 28 HAR GLY 28 -9.967 7.339 -9.015 190 H LYS 29 HN LYS 29 -8.702 5.017 -7.416 191 HA LYS 29 HA LYS 29 -9.313 3.048 -9.488 192 1HB LYS 29 HBR LYS 29 -7.146 3.526 -7.519 193 2HB LYS 29 HBS LYS 29 -7.508 1.816 -7.889 194 1HG LYS 29 HGR LYS 29 -7.117 2.201 -10.260 195 2HG LYS 29 HGS LYS 29 -6.885 3.949 -9.969 196 1HD LYS 29 HDS LYS 29 -4.901 3.534 -8.677 197 2HD LYS 29 HDR LYS 29 -5.158 1.813 -8.754 198 1HE LYS 29 HES LYS 29 -4.664 1.694 -11.053 199 2HE LYS 29 HER LYS 29 -4.772 3.469 -11.224 200 1HZ LYS 29 HZB LYS 29 -2.880 3.347 -9.474 201 2HZ LYS 29 HZC LYS 29 -2.638 1.859 -10.102 202 3HZ LYS 29 HZA LYS 29 -2.554 3.176 -11.065 203 H SER 30 HN SER 30 -10.520 1.314 -9.275 204 HA SER 30 HA SER 30 -11.173 0.325 -6.545 205 1HB SER 30 HBR SER 30 -13.190 0.780 -7.773 206 2HB SER 30 HBS SER 30 -12.591 -0.150 -9.178 207 HG SER 30 HG SER 30 -13.449 -1.817 -8.423 208 CH2 TRP 31 CH2 TRP 31 -3.873 1.707 -6.215 209 H TRP 31 HN TRP 31 -10.107 -1.373 -5.886 210 HA TRP 31 HA TRP 31 -8.456 -2.803 -7.910 211 1HB TRP 31 HBS TRP 31 -7.528 -2.639 -5.091 212 2HB TRP 31 HBR TRP 31 -6.611 -2.690 -6.623 213 HD1 TRP 31 HD1 TRP 31 -9.113 -0.010 -5.260 214 HE1 TRP 31 HE1 TRP 31 -7.917 2.265 -5.258 215 HE3 TRP 31 HE3 TRP 31 -4.490 -1.596 -6.670 216 HZ2 TRP 31 HZ2 TRP 31 -5.302 3.205 -5.640 217 HZ3 TRP 31 HZ3 TRP 31 -2.648 0.022 -6.665 218 HH2 TRP 31 HH2 TRP 31 -3.055 2.394 -6.267 219 H HIS 32 HN ZHI 32 -7.446 -4.830 -6.617 220 HA HIS 32 HA ZHI 32 -9.687 -6.335 -5.384 221 1HB HIS 32 HBS ZHI 32 -7.033 -7.218 -6.552 222 2HB HIS 32 HBR ZHI 32 -7.905 -8.232 -5.366 223 HD2 HIS 32 HD2 ZHI 32 -10.636 -8.832 -6.267 224 HE1 HIS 32 HE1 ZHI 32 -9.377 -8.952 -10.283 225 HE2 HIS 32 HE2 ZHI 32 -11.097 -9.773 -8.635 226 H LYS 33 HN LYS 33 -9.413 -7.329 -3.372 227 HA LYS 33 HA LYS 33 -7.934 -6.043 -1.334 228 1HB LYS 33 HBR LYS 33 -9.743 -8.196 -1.514 229 2HB LYS 33 HBS LYS 33 -8.254 -8.862 -0.785 230 1HG LYS 33 HGR LYS 33 -8.400 -7.500 1.092 231 2HG LYS 33 HGS LYS 33 -9.402 -6.278 0.258 232 1HD LYS 33 HDS LYS 33 -10.958 -7.212 1.609 233 2HD LYS 33 HDR LYS 33 -11.178 -8.110 0.133 234 1HE LYS 33 HES LYS 33 -9.656 -9.051 2.562 235 2HE LYS 33 HER LYS 33 -11.265 -9.595 2.008 236 1HZ LYS 33 HZB LYS 33 -9.932 -10.111 -0.129 237 2HZ LYS 33 HZC LYS 33 -8.650 -10.160 0.881 238 3HZ LYS 33 HZA LYS 33 -9.918 -11.162 1.121 239 H SER 34 HN SER 34 -6.958 -8.182 -3.836 240 HA SER 34 HA SER 34 -4.568 -9.049 -2.338 241 1HB SER 34 HBS SER 34 -4.356 -10.793 -3.942 242 2HB SER 34 HBR SER 34 -6.059 -10.734 -3.402 243 HG SER 34 HG SER 34 -5.246 -10.935 -5.806 244 H CYS 35 HN CYS 35 -5.552 -6.904 -4.839 245 HA CYS 35 HA CYS 35 -2.850 -6.815 -6.067 246 1HB CYS 35 HBS CYS 35 -5.456 -5.510 -6.887 247 2HB CYS 35 HBR CYS 35 -3.878 -5.277 -7.694 248 H PHE 36 HN PHE 36 -4.930 -5.316 -3.781 249 HA PHE 36 HA PHE 36 -3.760 -2.726 -3.628 250 1HB PHE 36 HBR PHE 36 -5.775 -3.960 -2.234 251 2HB PHE 36 HBS PHE 36 -4.453 -3.979 -1.030 252 HD1 PHE 36 HD2 PHE 36 -3.102 -1.332 -1.873 253 HD2 PHE 36 HD1 PHE 36 -7.184 -2.433 -1.333 254 HE1 PHE 36 HE2 PHE 36 -3.615 0.959 -1.079 255 HE2 PHE 36 HE1 PHE 36 -7.766 -0.097 -0.854 256 HZ PHE 36 HZ PHE 36 -5.971 1.580 -0.625 257 NH1 ARG 37 NH1 ARG 37 3.654 -3.530 -6.178 258 NH2 ARG 37 NH2 ARG 37 3.558 -3.195 -8.449 259 H ARG 37 HN ARG 37 -1.594 -2.716 -3.852 260 HA ARG 37 HA ARG 37 0.007 -4.161 -1.793 261 1HB ARG 37 HBR ARG 37 1.663 -4.665 -3.500 262 2HB ARG 37 HBS ARG 37 0.082 -5.397 -3.894 263 1HG ARG 37 HGS ARG 37 -0.312 -3.448 -5.452 264 2HG ARG 37 HGR ARG 37 1.391 -2.986 -5.182 265 1HD ARG 37 HDS ARG 37 1.822 -5.500 -5.796 266 2HD ARG 37 HDR ARG 37 0.236 -5.338 -6.601 267 HE ARG 37 HE ARG 37 1.244 -4.061 -8.231 268 1HH1 ARG 37 HH1 ARG 37 3.233 -3.843 -5.327 269 2HH1 ARG 37 HH1 ARG 37 4.573 -3.136 -6.167 270 1HH2 ARG 37 HH2 ARG 37 3.063 -3.255 -9.316 271 2HH2 ARG 37 HH2 ARG 37 4.478 -2.803 -8.423 272 H CYS 38 HN CYS 38 1.307 -2.906 -0.702 273 HA CYS 38 HA CYS 38 2.089 -0.223 -1.375 274 1HB CYS 38 HBS CYS 38 2.151 -1.314 0.902 275 2HB CYS 38 HBR CYS 38 3.602 -2.195 0.340 276 H ALA 39 HN ALA 39 3.022 0.174 -3.243 277 HA ALA 39 HA ALA 39 5.385 -1.395 -4.075 278 1HB ALA 39 HMB ALA 39 3.766 0.831 -5.304 279 2HB ALA 39 HMB ALA 39 5.378 0.388 -5.921 280 3HB ALA 39 HMB ALA 39 4.068 -0.820 -5.908 281 H LYS 40 HN LYS 40 5.461 -0.077 -1.545 282 HA LYS 40 HA LYS 40 7.608 1.922 -2.091 283 1HB LYS 40 HBR LYS 40 5.210 2.339 -0.781 284 2HB LYS 40 HBS LYS 40 6.351 2.020 0.556 285 1HG LYS 40 HGR LYS 40 7.063 3.985 -1.623 286 2HG LYS 40 HGS LYS 40 5.992 4.472 -0.278 287 1HD LYS 40 HDS LYS 40 7.928 5.074 0.661 288 2HD LYS 40 HDR LYS 40 7.865 3.416 1.194 289 1HE LYS 40 HES LYS 40 10.013 3.504 0.456 290 2HE LYS 40 HER LYS 40 9.171 2.928 -1.010 291 1HZ LYS 40 HZC LYS 40 9.024 5.555 -1.288 292 2HZ LYS 40 HZA LYS 40 10.457 5.440 -0.514 293 3HZ LYS 40 HZB LYS 40 10.221 4.643 -1.920 294 H CYS 41 HN CYS 41 6.447 -0.679 0.043 295 HA CYS 41 HA CYS 41 9.300 -1.176 0.734 296 1HB CYS 41 HBS CYS 41 8.577 -2.453 2.670 297 2HB CYS 41 HBR CYS 41 8.112 -0.733 2.761 298 H GLY 42 HN GLY 42 6.276 -2.364 -0.567 299 1HA GLY 42 HAS GLY 42 6.306 -3.752 -2.504 300 2HA GLY 42 HAR GLY 42 7.852 -4.455 -1.962 301 H LYS 43 HN LYS 43 5.444 -4.007 0.466 302 HA LYS 43 HA LYS 43 4.724 -6.896 0.400 303 1HB LYS 43 HBS LYS 43 5.496 -5.355 2.542 304 2HB LYS 43 HBR LYS 43 3.714 -5.257 2.625 305 1HG LYS 43 HGR LYS 43 3.616 -7.749 2.571 306 2HG LYS 43 HGS LYS 43 5.403 -7.790 2.606 307 1HD LYS 43 HDS LYS 43 5.526 -6.949 4.763 308 2HD LYS 43 HDR LYS 43 3.911 -6.297 4.710 309 1HE LYS 43 HES LYS 43 4.189 -9.247 4.464 310 2HE LYS 43 HER LYS 43 4.481 -8.482 6.052 311 1HZ LYS 43 HZA LYS 43 2.091 -7.808 4.529 312 2HZ LYS 43 HZB LYS 43 2.128 -9.186 5.405 313 3HZ LYS 43 HZC LYS 43 2.340 -7.744 6.142 314 H SER 44 HN SER 44 2.594 -7.508 0.342 315 HA SER 44 HA SER 44 0.647 -5.544 -0.670 316 1HB SER 44 HBR SER 44 0.107 -8.450 -0.051 317 2HB SER 44 HBS SER 44 -0.773 -7.337 -1.139 318 HG SER 44 HG SER 44 0.310 -8.108 -2.672 319 H LEU 45 HN LEU 45 -1.228 -4.999 0.384 320 HA LEU 45 HA LEU 45 -2.152 -6.245 2.693 321 1HB LEU 45 HBR LEU 45 -1.797 -4.250 4.288 322 2HB LEU 45 HBS LEU 45 -0.469 -5.416 4.027 323 HG LEU 45 HG LEU 45 0.500 -3.746 2.388 324 1HD1 LEU 45 HMD LEU 45 -1.914 -2.469 2.681 325 2HD1 LEU 45 HMD LEU 45 -0.865 -1.545 3.784 326 3HD1 LEU 45 HMD LEU 45 -0.417 -1.721 2.068 327 1HD2 LEU 45 HMD LEU 45 0.648 -4.054 5.156 328 2HD2 LEU 45 HMD LEU 45 1.818 -3.208 4.113 329 3HD2 LEU 45 HMD LEU 45 0.515 -2.294 4.916 330 H GLU 46 HN GLU 46 -3.710 -4.435 3.895 331 HA GLU 46 HA GLU 46 -5.021 -2.602 2.258 332 1HB GLU 46 HBR GLU 46 -7.003 -3.906 1.581 333 2HB GLU 46 HBS GLU 46 -5.571 -4.211 0.760 334 1HG GLU 46 HGS GLU 46 -6.546 -6.328 1.061 335 2HG GLU 46 HGR GLU 46 -5.119 -6.296 2.131 336 H SER 47 HN SER 47 -7.676 -2.982 2.975 337 HA SER 47 HA SER 47 -9.236 -3.073 4.628 338 1HB SER 47 HBR SER 47 -7.373 -5.153 5.286 339 2HB SER 47 HBS SER 47 -7.946 -4.364 6.783 340 HG SER 47 HG SER 47 -10.136 -4.433 5.733 341 H THR 48 HN THR 48 -6.544 -3.166 6.917 342 HA THR 48 HA THR 48 -7.297 -0.430 7.823 343 HB THR 48 HB THR 48 -8.613 -2.152 9.078 344 HG1 THR 48 HG1 THR 48 -8.278 -1.359 10.798 345 1HG2 THR 48 HMG THR 48 -5.907 -3.163 9.993 346 2HG2 THR 48 HMG THR 48 -7.464 -3.571 10.759 347 3HG2 THR 48 HMG THR 48 -7.141 -4.064 9.077 348 H THR 49 HN THR 49 -4.991 -1.124 6.339 349 HA THR 49 HA THR 49 -2.957 -0.019 8.114 350 HB THR 49 HB THR 49 -1.434 -2.118 7.342 351 HG1 THR 49 HG1 THR 49 -2.342 -3.618 6.906 352 1HG2 THR 49 HMG THR 49 -2.154 -1.268 9.733 353 2HG2 THR 49 HMG THR 49 -3.177 -2.727 9.695 354 3HG2 THR 49 HMG THR 49 -1.410 -2.872 9.507 355 H LEU 50 HN LEU 50 -4.261 0.835 5.736 356 HA LEU 50 HA LEU 50 -1.961 0.822 3.840 357 1HB LEU 50 HBR LEU 50 -3.475 0.534 2.060 358 2HB LEU 50 HBS LEU 50 -3.906 -0.672 3.306 359 HG LEU 50 HG LEU 50 -5.606 1.372 3.918 360 1HD1 LEU 50 HMD LEU 50 -4.781 1.647 1.098 361 2HD1 LEU 50 HMD LEU 50 -6.541 1.536 1.352 362 3HD1 LEU 50 HMD LEU 50 -5.600 2.804 2.177 363 1HD2 LEU 50 HMD LEU 50 -5.873 -1.004 2.057 364 2HD2 LEU 50 HMD LEU 50 -6.225 -0.928 3.802 365 3HD2 LEU 50 HMD LEU 50 -7.262 -0.055 2.645 366 H ALA 51 HN ALA 51 -1.974 2.632 2.320 367 HA ALA 51 HA ALA 51 -3.525 5.037 3.017 368 1HB ALA 51 HMB ALA 51 -0.531 4.787 3.411 369 2HB ALA 51 HMB ALA 51 -1.428 6.327 3.373 370 3HB ALA 51 HMB ALA 51 -1.768 5.128 4.647 371 H ASP 52 HN ASP 52 -4.280 5.350 1.029 372 HA ASP 52 HA ASP 52 -2.546 5.332 -1.313 373 1HB ASP 52 HBR ASP 52 -4.431 5.995 -2.574 374 2HB ASP 52 HBS ASP 52 -4.915 4.690 -1.454 375 H LYS 53 HN LYS 53 -2.728 7.403 -2.723 376 HA LYS 53 HA LYS 53 -2.603 9.926 -1.494 377 1HB LYS 53 HBR LYS 53 -0.301 8.376 -0.891 378 2HB LYS 53 HBS LYS 53 0.178 9.589 -2.113 379 1HG LYS 53 HGR LYS 53 -1.493 10.742 -0.003 380 2HG LYS 53 HGS LYS 53 -0.010 9.982 0.644 381 1HD LYS 53 HDS LYS 53 1.383 11.442 -0.361 382 2HD LYS 53 HDR LYS 53 0.348 11.652 -1.746 383 1HE LYS 53 HES LYS 53 0.300 13.723 -0.699 384 2HE LYS 53 HER LYS 53 -1.228 12.932 -0.225 385 1HZ LYS 53 HZB LYS 53 -0.051 12.252 1.817 386 2HZ LYS 53 HZC LYS 53 1.205 13.206 1.394 387 3HZ LYS 53 HZA LYS 53 -0.261 13.866 1.683 388 H ASP 54 HN ASP 54 -3.522 10.681 -3.307 389 HA ASP 54 HA ASP 54 -3.598 11.669 -5.346 390 1HB ASP 54 HBS ASP 54 -0.698 11.789 -4.599 391 2HB ASP 54 HBR ASP 54 -1.296 12.490 -6.130 392 H GLY 55 HN GLY 55 -3.264 8.683 -5.196 393 1HA GLY 55 HAR GLY 55 -4.013 7.538 -7.202 394 2HA GLY 55 HAS GLY 55 -2.726 8.371 -8.114 395 H GLU 56 HN GLU 56 -0.791 7.993 -5.881 396 HA GLU 56 HA GLU 56 -0.243 5.074 -6.229 397 1HB GLU 56 HBR GLU 56 2.093 5.708 -5.742 398 2HB GLU 56 HBS GLU 56 1.458 6.220 -7.208 399 1HG GLU 56 HGS GLU 56 1.603 8.399 -6.850 400 2HG GLU 56 HGR GLU 56 1.129 8.315 -5.132 401 H ILE 57 HN ILE 57 0.909 4.162 -4.319 402 HA ILE 57 HA ILE 57 -0.363 5.102 -1.806 403 HB ILE 57 HB ILE 57 -1.618 2.996 -1.642 404 1HG1 ILE 57 HG1 ILE 57 -0.521 2.346 -4.406 405 2HG1 ILE 57 HG1 ILE 57 -0.001 1.591 -2.872 406 1HG2 ILE 57 HMG ILE 57 -2.386 5.082 -3.090 407 2HG2 ILE 57 HMG ILE 57 -2.364 3.860 -4.390 408 3HG2 ILE 57 HMG ILE 57 -3.375 3.605 -2.942 409 1HD1 ILE 57 HMD ILE 57 -2.895 1.444 -3.317 410 2HD1 ILE 57 HMD ILE 57 -1.936 0.626 -4.579 411 3HD1 ILE 57 HMD ILE 57 -1.730 0.172 -2.866 412 OH TYR 58 OH TYR 58 2.609 8.599 3.636 413 H TYR 58 HN TYR 58 0.714 4.585 -0.035 414 HA TYR 58 HA TYR 58 2.342 2.134 -0.074 415 1HB TYR 58 HBR TYR 58 4.043 3.077 1.410 416 2HB TYR 58 HBS TYR 58 4.000 3.954 -0.146 417 HD1 TYR 58 HD2 TYR 58 2.176 6.012 -0.006 418 HD2 TYR 58 HD1 TYR 58 4.362 4.428 3.280 419 HE1 TYR 58 HE2 TYR 58 1.742 8.068 1.262 420 HE2 TYR 58 HE1 TYR 58 3.934 6.482 4.561 421 HH TYR 58 HH TYR 58 3.583 8.833 4.062 422 H CYS 59 HN CYS 59 2.923 1.838 2.498 423 HA CYS 59 HA CYS 59 0.139 1.308 3.259 424 1HB CYS 59 HBS CYS 59 0.770 -0.808 3.935 425 2HB CYS 59 HBR CYS 59 1.579 -0.474 2.385 426 H LYS 60 HN LYS 60 -0.372 0.719 5.493 427 HA LYS 60 HA LYS 60 0.573 2.789 7.375 428 1HB LYS 60 HBS LYS 60 -1.857 1.907 7.208 429 2HB LYS 60 HBR LYS 60 -1.223 0.455 8.034 430 1HG LYS 60 HGR LYS 60 -1.997 1.703 9.823 431 2HG LYS 60 HGS LYS 60 -0.282 2.199 9.763 432 1HD LYS 60 HDS LYS 60 -0.935 4.180 8.436 433 2HD LYS 60 HDR LYS 60 -2.605 3.706 8.583 434 1HE LYS 60 HES LYS 60 -2.258 5.368 10.209 435 2HE LYS 60 HER LYS 60 -2.359 3.805 11.069 436 1HZ LYS 60 HZA LYS 60 0.213 4.953 10.281 437 2HZ LYS 60 HZB LYS 60 -0.504 5.369 11.687 438 3HZ LYS 60 HZC LYS 60 -0.091 3.814 11.410 439 H GLY 61 HN GLY 61 1.214 -0.436 6.348 440 1HA GLY 61 HAR GLY 61 2.819 -1.372 8.509 441 2HA GLY 61 HAS GLY 61 3.009 -1.793 6.786 442 H CYS 62 HN CYS 62 3.138 1.340 6.439 443 HA CYS 62 HA CYS 62 6.069 1.358 6.685 444 1HB CYS 62 HBS CYS 62 4.055 2.104 4.677 445 2HB CYS 62 HBR CYS 62 5.344 3.320 4.887 446 OH TYR 63 OH TYR 63 2.285 11.154 7.893 447 H TYR 63 HN TYR 63 3.281 3.579 6.892 448 HA TYR 63 HA TYR 63 4.571 5.675 8.324 449 1HB TYR 63 HBR TYR 63 1.975 5.097 7.421 450 2HB TYR 63 HBS TYR 63 1.838 5.192 9.200 451 HD1 TYR 63 HD2 TYR 63 3.094 7.065 6.226 452 HD2 TYR 63 HD1 TYR 63 1.799 7.318 10.269 453 HE1 TYR 63 HE2 TYR 63 3.028 9.511 6.044 454 HE2 TYR 63 HE1 TYR 63 1.754 9.770 10.108 455 HH TYR 63 HH TYR 63 2.376 11.530 8.910 456 H ALA 64 HN ALA 64 3.770 2.433 9.151 457 HA ALA 64 HA ALA 64 4.129 2.895 12.031 458 1HB ALA 64 HMB ALA 64 2.568 1.174 11.016 459 2HB ALA 64 HMB ALA 64 4.027 0.248 10.581 460 3HB ALA 64 HMB ALA 64 3.674 0.602 12.291 461 H LYS 65 HN LYS 65 5.720 0.711 9.673 462 HA LYS 65 HA LYS 65 7.769 0.016 11.404 463 1HB LYS 65 HBR LYS 65 7.366 -0.191 8.451 464 2HB LYS 65 HBS LYS 65 9.012 -0.462 9.091 465 1HG LYS 65 HGR LYS 65 6.571 -1.916 10.159 466 2HG LYS 65 HGS LYS 65 7.548 -2.530 8.795 467 1HD LYS 65 HDS LYS 65 9.558 -2.367 10.307 468 2HD LYS 65 HDR LYS 65 8.460 -2.025 11.615 469 1HE LYS 65 HES LYS 65 9.221 -4.426 11.371 470 2HE LYS 65 HER LYS 65 7.471 -4.124 11.554 471 1HZ LYS 65 HZC LYS 65 8.649 -4.335 8.897 472 2HZ LYS 65 HZA LYS 65 8.289 -5.690 9.733 473 3HZ LYS 65 HZB LYS 65 7.111 -4.620 9.369 474 H ASN 66 HN ASN 66 7.486 2.801 9.331 475 HA ASN 66 HA ASN 66 10.360 3.280 9.349 476 1HB ASN 66 HBS ASN 66 8.275 3.793 7.550 477 2HB ASN 66 HBR ASN 66 8.885 5.386 8.087 478 1HD2 ASN 66 HD2 ASN 66 11.641 5.280 5.994 479 2HD2 ASN 66 HD2 ASN 66 10.472 6.193 6.889 480 H PHE 67 HN PHE 67 7.647 4.192 11.185 481 HA PHE 67 HA PHE 67 8.986 6.681 12.104 482 1HB PHE 67 HBS PHE 67 6.069 5.940 11.807 483 2HB PHE 67 HBR PHE 67 6.575 7.167 13.005 484 HD1 PHE 67 HD1 PHE 67 7.917 9.078 12.265 485 HD2 PHE 67 HD2 PHE 67 5.801 6.625 9.497 486 HE1 PHE 67 HE1 PHE 67 8.109 10.850 10.579 487 HE2 PHE 67 HE2 PHE 67 5.977 8.398 7.782 488 HZ PHE 67 HZ PHE 67 7.191 10.491 8.319 489 H GLY 68 HN GLY 68 9.430 3.888 13.050 490 1HA GLY 68 HAS GLY 68 8.791 4.360 15.935 491 2HA GLY 68 HAR GLY 68 8.947 2.748 15.184 492 HA PRO 69 HA PRO 69 13.385 4.770 15.478 493 1HB PRO 69 HBS PRO 69 13.373 6.925 17.096 494 2HB PRO 69 HBR PRO 69 13.614 6.963 15.472 495 1HG PRO 69 HGS PRO 69 11.350 7.701 16.930 496 2HG PRO 69 HGR PRO 69 11.758 8.131 15.371 497 1HD PRO 69 HDS PRO 69 9.864 6.354 16.022 498 2HD PRO 69 HDR PRO 69 10.544 6.508 14.522 499 H LYS 70 HN LYS 70 14.145 3.107 16.496 500 HA LYS 70 HA LYS 70 13.018 2.530 19.131 501 1HB LYS 70 HBS LYS 70 13.584 0.944 17.030 502 2HB LYS 70 HBR LYS 70 15.109 0.777 17.947 503 1HG LYS 70 HGR LYS 70 13.822 0.073 19.938 504 2HG LYS 70 HGS LYS 70 12.307 0.215 18.999 505 1HD LYS 70 HDS LYS 70 14.567 -1.734 18.575 506 2HD LYS 70 HDR LYS 70 12.952 -2.066 19.137 507 1HE LYS 70 HES LYS 70 12.308 -2.452 17.068 508 2HE LYS 70 HER LYS 70 12.628 -0.734 16.694 509 1HZ LYS 70 HZC LYS 70 14.760 -2.739 16.656 510 2HZ LYS 70 HZA LYS 70 13.826 -2.463 15.344 511 3HZ LYS 70 HZB LYS 70 14.742 -1.260 15.964 512 H GLY 71 HN GLY 71 13.991 4.044 20.473 513 1HA GLY 71 HAS GLY 71 15.545 4.755 22.018 514 2HA GLY 71 HAR GLY 71 16.187 3.098 21.858 515 H PHE 72 HN PHE 72 18.285 3.100 21.507 516 HA PHE 72 HA PHE 72 19.415 4.565 19.311 517 1HB PHE 72 HBR PHE 72 21.368 5.440 20.852 518 2HB PHE 72 HBS PHE 72 19.904 6.429 20.582 519 HD1 PHE 72 HD2 PHE 72 20.900 3.665 23.001 520 HD2 PHE 72 HD1 PHE 72 19.208 7.522 22.362 521 HE1 PHE 72 HE2 PHE 72 20.411 3.843 25.418 522 HE2 PHE 72 HE1 PHE 72 18.708 7.723 24.756 523 HZ PHE 72 HZ PHE 72 19.254 5.860 26.277 524 H GLY 73 HN GLY 73 21.230 3.616 18.558 525 1HA GLY 73 HAS GLY 73 21.652 0.907 19.624 526 2HA GLY 73 HAR GLY 73 22.099 1.509 18.006 527 H PHE 74 HN PHE 74 22.832 2.659 21.321 528 HA PHE 74 HA PHE 74 25.651 1.879 20.914 529 1HB PHE 74 HBS PHE 74 25.314 4.455 20.598 530 2HB PHE 74 HBR PHE 74 25.078 4.467 22.371 531 HD1 PHE 74 HD1 PHE 74 27.336 3.177 19.754 532 HD2 PHE 74 HD2 PHE 74 27.044 4.599 23.760 533 HE1 PHE 74 HE1 PHE 74 29.784 3.149 19.920 534 HE2 PHE 74 HE2 PHE 74 29.509 4.577 23.954 535 HZ PHE 74 HZ PHE 74 30.876 3.906 21.997 536 H GLY 75 HN GLY 75 25.531 0.177 22.241 537 1HA GLY 75 HAS GLY 75 25.266 0.855 25.127 538 2HA GLY 75 HAR GLY 75 24.557 -0.658 24.503 539 H GLN 76 HN GLN 76 25.949 -1.845 25.870 540 HA GLN 76 HA GLN 76 27.672 -3.299 26.132 541 1HB GLN 76 HBS GLN 76 27.373 -3.715 23.758 542 2HB GLN 76 HBR GLN 76 28.475 -2.365 23.364 543 1HG GLN 76 HGS GLN 76 29.937 -4.097 23.182 544 2HG GLN 76 HGR GLN 76 30.124 -3.740 24.922 545 1HE2 GLN 76 HE2 GLN 76 28.306 -6.614 26.024 546 2HE2 GLN 76 HE2 GLN 76 28.482 -4.920 26.342 547 H GLY 77 HN GLY 77 28.762 -2.532 27.810 548 1HA GLY 77 HAR GLY 77 31.238 -1.005 27.406 549 2HA GLY 77 HAS GLY 77 29.915 -0.125 28.217 550 H ALA 78 HN ALA 78 30.002 -3.559 28.615 551 HA ALA 78 HA ALA 78 31.391 -3.287 31.241 552 1HB ALA 78 HMB ALA 78 29.091 -5.061 30.412 553 2HB ALA 78 HMB ALA 78 30.122 -5.408 31.822 554 3HB ALA 78 HMB ALA 78 29.179 -3.898 31.759 555 H GLY 79 HN GLY 79 30.675 -5.433 28.473 556 1HA GLY 79 HAR GLY 79 33.286 -6.811 28.829 557 2HA GLY 79 HAS GLY 79 31.987 -7.281 27.700 558 H ALA 80 HN ALA 80 34.992 -6.001 27.858 559 HA ALA 80 HA ALA 80 34.832 -3.626 26.331 560 1HB ALA 80 HMB ALA 80 36.702 -4.333 27.830 561 2HB ALA 80 HMB ALA 80 37.208 -5.487 26.571 562 3HB ALA 80 HMB ALA 80 37.213 -3.736 26.231 563 H LEU 81 HN LEU 81 35.540 -3.190 24.208 564 HA LEU 81 HA LEU 81 35.069 -5.367 22.261 565 1HB LEU 81 HBR LEU 81 34.692 -2.512 22.382 566 2HB LEU 81 HBS LEU 81 35.728 -2.935 20.988 567 HG LEU 81 HG LEU 81 34.027 -4.294 20.032 568 1HD1 LEU 81 HMD LEU 81 33.235 -4.934 22.504 569 2HD1 LEU 81 HMD LEU 81 32.031 -3.668 22.159 570 3HD1 LEU 81 HMD LEU 81 32.165 -5.086 21.088 571 1HD2 LEU 81 HMD LEU 81 33.874 -1.582 20.380 572 2HD2 LEU 81 HMD LEU 81 32.832 -2.535 19.294 573 3HD2 LEU 81 HMD LEU 81 32.261 -2.109 20.928 574 H ILE 82 HN ILE 82 37.571 -3.730 23.932 575 HA ILE 82 HA ILE 82 39.841 -3.917 23.897 576 HB ILE 82 HB ILE 82 40.648 -6.179 23.599 577 1HG1 ILE 82 HG1 ILE 82 38.042 -7.201 22.506 578 2HG1 ILE 82 HG1 ILE 82 39.176 -6.387 21.393 579 1HG2 ILE 82 HMG ILE 82 38.149 -5.662 25.042 580 2HG2 ILE 82 HMG ILE 82 38.469 -7.387 24.717 581 3HG2 ILE 82 HMG ILE 82 39.678 -6.403 25.585 582 1HD1 ILE 82 HMD ILE 82 40.502 -8.371 23.074 583 2HD1 ILE 82 HMD ILE 82 39.184 -9.068 22.095 584 3HD1 ILE 82 HMD ILE 82 40.508 -8.173 21.301 585 H HIS 83 HN HIS 83 39.242 -2.283 21.928 586 HA HIS 83 HA HIS 83 40.841 -3.097 19.579 587 1HB HIS 83 HBS HIS 83 38.831 -1.589 19.264 588 2HB HIS 83 HBR HIS 83 39.718 -0.329 20.169 589 HD1 HIS 83 HD1 HIS 83 40.999 1.243 18.656 590 HD2 HIS 83 HD2 HIS 83 40.576 -2.554 16.999 591 HE1 HIS 83 HE1 HIS 83 42.207 1.291 16.460 592 HE2 HIS 83 HE2 HIS 83 41.975 -1.011 15.464 593 H SER 84 HN SER 84 40.869 -0.188 21.659 594 HA SER 84 HA SER 84 42.539 0.903 22.755 595 1HB SER 84 HBS SER 84 43.042 -1.926 23.096 596 2HB SER 84 HBR SER 84 44.565 -0.991 23.111 597 HG SER 84 HG SER 84 42.896 -1.429 25.070 598 H GLN 85 HN GLN 85 44.703 -1.405 21.153 599 HA GLN 85 HA GLN 85 45.753 0.671 19.358 600 1HB GLN 85 HBS GLN 85 46.793 1.052 21.617 601 2HB GLN 85 HBR GLN 85 47.563 -0.550 21.447 602 1HG GLN 85 HGS GLN 85 49.120 1.176 20.801 603 2HG GLN 85 HGR GLN 85 48.649 0.219 19.370 604 1HE2 GLN 85 HE2 GLN 85 47.469 2.886 17.541 605 2HE2 GLN 85 HE2 GLN 85 47.882 1.206 17.640 Start of MODEL 5 Raw file had 605 H/Q atoms Start of MODEL 5 1 1H MET 1 HNC MET 1 -24.841 -18.930 -20.310 2 2H MET 1 HN MET 1 -26.287 -18.254 -19.967 3 3H MET 1 HNB MET 1 -25.382 -17.666 -21.192 4 HA MET 1 HA MET 1 -24.880 -16.123 -19.709 5 1HB MET 1 HBS MET 1 -24.659 -16.753 -17.238 6 2HB MET 1 HBR MET 1 -26.292 -16.781 -17.958 7 1HG MET 1 HGS MET 1 -26.038 -19.261 -18.298 8 2HG MET 1 HGR MET 1 -24.477 -19.168 -17.446 9 1HE MET 1 HME MET 1 -25.853 -21.048 -16.222 10 2HE MET 1 HME MET 1 -26.853 -20.742 -14.780 11 3HE MET 1 HME MET 1 -27.593 -20.711 -16.400 12 H ALA 2 HN ALA 2 -23.016 -16.341 -21.060 13 HA ALA 2 HA ALA 2 -20.711 -17.899 -20.156 14 1HB ALA 2 HMB ALA 2 -21.122 -17.258 -22.537 15 2HB ALA 2 HMB ALA 2 -20.813 -15.563 -22.079 16 3HB ALA 2 HMB ALA 2 -19.527 -16.785 -21.899 17 H GLN 3 HN GLN 3 -18.723 -15.966 -20.389 18 HA GLN 3 HA GLN 3 -19.051 -14.400 -17.917 19 1HB GLN 3 HBS GLN 3 -16.643 -13.648 -18.672 20 2HB GLN 3 HBR GLN 3 -16.939 -15.189 -17.819 21 1HG GLN 3 HGS GLN 3 -17.086 -15.320 -20.768 22 2HG GLN 3 HGR GLN 3 -15.478 -14.929 -20.097 23 1HE2 GLN 3 HE2 GLN 3 -15.952 -18.625 -20.511 24 2HE2 GLN 3 HE2 GLN 3 -16.115 -17.253 -21.555 25 H LYS 4 HN LYS 4 -19.660 -12.389 -17.884 26 HA LYS 4 HA LYS 4 -19.363 -10.747 -20.336 27 1HB LYS 4 HBR LYS 4 -21.868 -11.578 -19.236 28 2HB LYS 4 HBS LYS 4 -21.655 -9.836 -18.898 29 1HG LYS 4 HGR LYS 4 -21.987 -9.267 -21.049 30 2HG LYS 4 HGS LYS 4 -20.925 -10.573 -21.648 31 1HD LYS 4 HDS LYS 4 -22.602 -12.028 -21.958 32 2HD LYS 4 HDR LYS 4 -23.485 -11.478 -20.559 33 1HE LYS 4 HES LYS 4 -23.902 -9.327 -22.006 34 2HE LYS 4 HER LYS 4 -23.548 -10.455 -23.346 35 1HZ LYS 4 HZC LYS 4 -25.540 -10.995 -21.258 36 2HZ LYS 4 HZA LYS 4 -25.907 -10.311 -22.695 37 3HZ LYS 4 HZB LYS 4 -25.303 -11.828 -22.643 38 H VAL 5 HN VAL 5 -20.446 -8.427 -19.295 39 HA VAL 5 HA VAL 5 -18.402 -7.792 -17.230 40 HB VAL 5 HB VAL 5 -18.139 -6.725 -19.474 41 1HG1 VAL 5 HMG VAL 5 -20.727 -5.359 -18.720 42 2HG1 VAL 5 HMG VAL 5 -19.580 -4.697 -19.911 43 3HG1 VAL 5 HMG VAL 5 -20.347 -6.278 -20.197 44 1HG2 VAL 5 HMG VAL 5 -17.711 -5.717 -16.951 45 2HG2 VAL 5 HMG VAL 5 -17.058 -5.060 -18.470 46 3HG2 VAL 5 HMG VAL 5 -18.549 -4.381 -17.778 47 H GLY 6 HN GLY 6 -21.027 -8.979 -16.808 48 1HA GLY 6 HAR GLY 6 -22.617 -6.923 -15.442 49 2HA GLY 6 HAS GLY 6 -22.872 -8.687 -15.398 50 H GLY 7 HN GLY 7 -21.060 -5.974 -14.083 51 1HA GLY 7 HAS GLY 7 -20.099 -7.675 -11.822 52 2HA GLY 7 HAR GLY 7 -18.998 -6.603 -12.728 53 H SER 8 HN SER 8 -18.800 -5.905 -10.354 54 HA SER 8 HA SER 8 -20.903 -3.911 -9.672 55 1HB SER 8 HBS SER 8 -20.327 -6.198 -8.297 56 2HB SER 8 HBR SER 8 -19.307 -4.998 -7.453 57 HG SER 8 HG SER 8 -20.937 -4.307 -6.460 58 H ASP 9 HN ASP 9 -17.466 -4.766 -9.162 59 HA ASP 9 HA ASP 9 -16.653 -2.116 -9.748 60 1HB ASP 9 HBS ASP 9 -17.088 -2.688 -6.931 61 2HB ASP 9 HBR ASP 9 -15.417 -2.166 -7.293 62 H GLY 10 HN GLY 10 -14.845 -2.279 -10.785 63 1HA GLY 10 HAR GLY 10 -13.654 -4.983 -10.797 64 2HA GLY 10 HAS GLY 10 -13.739 -3.845 -12.169 65 H CYS 11 HN CYS 11 -11.396 -4.928 -11.941 66 HA CYS 11 HA CYS 11 -9.705 -3.308 -10.109 67 1HB CYS 11 HBS CYS 11 -10.156 -5.816 -9.711 68 2HB CYS 11 HBR CYS 11 -9.093 -6.076 -11.123 69 HA PRO 12 HA PRO 12 -7.609 -2.030 -13.853 70 1HB PRO 12 HBR PRO 12 -6.445 -0.056 -12.345 71 2HB PRO 12 HBS PRO 12 -7.558 0.138 -13.536 72 1HG PRO 12 HGS PRO 12 -7.958 0.557 -10.915 73 2HG PRO 12 HGR PRO 12 -9.135 0.551 -12.096 74 1HD PRO 12 HDS PRO 12 -8.553 -1.435 -10.201 75 2HD PRO 12 HDR PRO 12 -9.929 -1.243 -11.099 76 NH1 ARG 13 NH1 ARG 13 -1.320 -0.292 -9.630 77 NH2 ARG 13 NH2 ARG 13 0.589 -1.428 -9.049 78 H ARG 13 HN ARG 13 -6.763 -3.309 -10.937 79 HA ARG 13 HA ARG 13 -3.926 -2.916 -11.145 80 1HB ARG 13 HBS ARG 13 -5.479 -3.319 -9.055 81 2HB ARG 13 HBR ARG 13 -5.131 -5.038 -9.398 82 1HG ARG 13 HGS ARG 13 -3.601 -4.165 -7.714 83 2HG ARG 13 HGR ARG 13 -2.719 -4.579 -9.212 84 1HD ARG 13 HDS ARG 13 -3.293 -2.015 -9.720 85 2HD ARG 13 HDR ARG 13 -3.230 -1.959 -7.937 86 HE ARG 13 HE ARG 13 -0.953 -3.337 -8.684 87 1HH1 ARG 13 HH1 ARG 13 -2.313 -0.261 -9.743 88 2HH1 ARG 13 HH1 ARG 13 -0.766 0.507 -9.861 89 1HH2 ARG 13 HH2 ARG 13 1.042 -2.262 -8.730 90 2HH2 ARG 13 HH2 ARG 13 1.133 -0.622 -9.279 91 H CYS 14 HN CYS 14 -5.966 -5.865 -11.290 92 HA CYS 14 HA CYS 14 -3.639 -7.333 -12.416 93 1HB CYS 14 HBR CYS 14 -4.959 -9.366 -11.969 94 2HB CYS 14 HBS CYS 14 -4.526 -8.433 -10.508 95 H GLY 15 HN GLY 15 -6.750 -5.982 -13.112 96 1HA GLY 15 HAS GLY 15 -6.958 -5.386 -15.514 97 2HA GLY 15 HAR GLY 15 -6.577 -7.088 -15.886 98 H GLN 16 HN GLN 16 -8.145 -8.050 -13.552 99 HA GLN 16 HA GLN 16 -10.553 -8.462 -15.046 100 1HB GLN 16 HBR GLN 16 -9.269 -9.649 -12.724 101 2HB GLN 16 HBS GLN 16 -11.033 -9.479 -12.508 102 1HG GLN 16 HGS GLN 16 -11.114 -11.454 -13.569 103 2HG GLN 16 HGR GLN 16 -10.921 -10.459 -15.038 104 1HE2 GLN 16 HE2 GLN 16 -7.444 -12.100 -13.553 105 2HE2 GLN 16 HE2 GLN 16 -8.582 -11.331 -12.498 106 H ALA 17 HN ALA 17 -12.601 -8.621 -13.348 107 HA ALA 17 HA ALA 17 -12.728 -6.289 -11.616 108 1HB ALA 17 HMB ALA 17 -14.668 -6.597 -13.924 109 2HB ALA 17 HMB ALA 17 -14.881 -5.496 -12.539 110 3HB ALA 17 HMB ALA 17 -13.512 -5.269 -13.656 111 H VAL 18 HN VAL 18 -14.398 -6.454 -10.078 112 HA VAL 18 HA VAL 18 -15.047 -9.301 -9.635 113 HB VAL 18 HB VAL 18 -15.019 -7.198 -7.490 114 1HG1 VAL 18 HMG VAL 18 -15.284 -10.056 -7.581 115 2HG1 VAL 18 HMG VAL 18 -13.844 -9.610 -6.635 116 3HG1 VAL 18 HMG VAL 18 -15.436 -8.939 -6.202 117 1HG2 VAL 18 HMG VAL 18 -12.643 -8.332 -8.901 118 2HG2 VAL 18 HMG VAL 18 -12.916 -6.707 -8.230 119 3HG2 VAL 18 HMG VAL 18 -12.566 -8.070 -7.141 120 OH TYR 19 OH TYR 19 -25.182 -9.492 -7.876 121 H TYR 19 HN TYR 19 -16.953 -9.820 -8.366 122 HA TYR 19 HA TYR 19 -19.246 -8.045 -8.964 123 1HB TYR 19 HBR TYR 19 -19.373 -10.437 -9.613 124 2HB TYR 19 HBS TYR 19 -19.216 -10.892 -7.893 125 HD1 TYR 19 HD2 TYR 19 -21.310 -8.537 -9.935 126 HD2 TYR 19 HD1 TYR 19 -21.229 -11.478 -6.864 127 HE1 TYR 19 HE2 TYR 19 -23.729 -8.267 -9.623 128 HE2 TYR 19 HE1 TYR 19 -23.656 -11.239 -6.563 129 HH TYR 19 HH TYR 19 -25.536 -10.434 -7.459 130 H ALA 20 HN ALA 20 -18.355 -6.523 -7.360 131 HA ALA 20 HA ALA 20 -18.400 -5.499 -5.306 132 1HB ALA 20 HMB ALA 20 -20.857 -6.863 -5.834 133 2HB ALA 20 HMB ALA 20 -20.527 -6.922 -4.083 134 3HB ALA 20 HMB ALA 20 -20.571 -5.354 -4.928 135 H ALA 21 HN ALA 21 -16.971 -8.219 -5.603 136 HA ALA 21 HA ALA 21 -17.407 -9.471 -3.013 137 1HB ALA 21 HMB ALA 21 -16.527 -10.247 -5.622 138 2HB ALA 21 HMB ALA 21 -15.286 -10.712 -4.430 139 3HB ALA 21 HMB ALA 21 -16.967 -11.265 -4.227 140 H GLU 22 HN GLU 22 -14.426 -8.509 -4.776 141 HA GLU 22 HA GLU 22 -13.023 -8.549 -2.138 142 1HB GLU 22 HBS GLU 22 -11.814 -8.733 -4.842 143 2HB GLU 22 HBR GLU 22 -11.089 -9.180 -3.396 144 1HG GLU 22 HGS GLU 22 -13.513 -10.508 -4.666 145 2HG GLU 22 HGR GLU 22 -11.866 -11.163 -4.881 146 H LYS 23 HN LYS 23 -14.531 -6.343 -3.679 147 HA LYS 23 HA LYS 23 -12.454 -4.710 -4.847 148 1HB LYS 23 HBS LYS 23 -14.308 -3.140 -5.332 149 2HB LYS 23 HBR LYS 23 -14.600 -4.801 -5.921 150 1HG LYS 23 HGR LYS 23 -16.581 -4.759 -4.890 151 2HG LYS 23 HGS LYS 23 -15.720 -4.686 -3.326 152 1HD LYS 23 HDS LYS 23 -16.178 -2.538 -2.996 153 2HD LYS 23 HDR LYS 23 -15.853 -2.112 -4.653 154 1HE LYS 23 HES LYS 23 -18.002 -1.953 -5.113 155 2HE LYS 23 HER LYS 23 -18.255 -3.640 -4.582 156 1HZ LYS 23 HZA LYS 23 -18.188 -2.592 -2.273 157 2HZ LYS 23 HZB LYS 23 -18.505 -1.183 -3.034 158 3HZ LYS 23 HZC LYS 23 -19.549 -2.432 -3.162 159 H VAL 24 HN VAL 24 -11.105 -3.704 -3.510 160 HA VAL 24 HA VAL 24 -12.199 -1.947 -1.390 161 HB VAL 24 HB VAL 24 -9.808 -1.321 -1.052 162 1HG1 VAL 24 HMG VAL 24 -10.561 -4.230 -0.680 163 2HG1 VAL 24 HMG VAL 24 -9.155 -3.444 0.080 164 3HG1 VAL 24 HMG VAL 24 -10.802 -2.886 0.462 165 1HG2 VAL 24 HMG VAL 24 -9.452 -2.994 -3.401 166 2HG2 VAL 24 HMG VAL 24 -8.348 -1.821 -2.643 167 3HG2 VAL 24 HMG VAL 24 -8.410 -3.499 -2.050 168 H ILE 25 HN ILE 25 -10.735 0.262 -1.610 169 HA ILE 25 HA ILE 25 -10.771 1.244 -4.401 170 HB ILE 25 HB ILE 25 -13.083 1.470 -3.361 171 1HG1 ILE 25 HG1 ILE 25 -11.520 3.902 -4.286 172 2HG1 ILE 25 HG1 ILE 25 -12.473 2.759 -5.273 173 1HG2 ILE 25 HMG ILE 25 -11.771 2.379 -1.130 174 2HG2 ILE 25 HMG ILE 25 -12.381 3.885 -1.866 175 3HG2 ILE 25 HMG ILE 25 -13.513 2.564 -1.471 176 1HD1 ILE 25 HMD ILE 25 -13.787 4.430 -3.138 177 2HD1 ILE 25 HMD ILE 25 -13.458 5.093 -4.761 178 3HD1 ILE 25 HMD ILE 25 -14.506 3.661 -4.579 179 H GLY 26 HN GLY 26 -9.619 3.136 -4.732 180 1HA GLY 26 HAR GLY 26 -8.465 4.535 -2.422 181 2HA GLY 26 HAS GLY 26 -7.287 3.866 -3.583 182 H ALA 27 HN ALA 27 -6.552 5.803 -4.359 183 HA ALA 27 HA ALA 27 -8.203 7.987 -5.024 184 1HB ALA 27 HMB ALA 27 -5.394 7.300 -5.091 185 2HB ALA 27 HMB ALA 27 -5.860 8.239 -6.533 186 3HB ALA 27 HMB ALA 27 -6.184 8.887 -4.906 187 H GLY 28 HN GLY 28 -9.883 7.259 -6.323 188 1HA GLY 28 HAS GLY 28 -11.005 6.766 -8.274 189 2HA GLY 28 HAR GLY 28 -9.564 7.321 -9.165 190 H LYS 29 HN LYS 29 -9.029 4.895 -6.777 191 HA LYS 29 HA LYS 29 -8.783 2.834 -8.900 192 1HB LYS 29 HBS LYS 29 -7.373 3.347 -6.288 193 2HB LYS 29 HBR LYS 29 -7.394 1.712 -7.010 194 1HG LYS 29 HGR LYS 29 -6.614 3.955 -8.815 195 2HG LYS 29 HGS LYS 29 -5.466 3.547 -7.507 196 1HD LYS 29 HDS LYS 29 -4.897 1.578 -8.395 197 2HD LYS 29 HDR LYS 29 -6.519 1.227 -8.926 198 1HE LYS 29 HES LYS 29 -6.265 2.209 -10.962 199 2HE LYS 29 HER LYS 29 -5.050 3.369 -10.357 200 1HZ LYS 29 HZB LYS 29 -3.868 0.982 -10.047 201 2HZ LYS 29 HZC LYS 29 -4.676 0.772 -11.451 202 3HZ LYS 29 HZA LYS 29 -3.613 2.003 -11.296 203 H SER 30 HN SER 30 -9.337 0.669 -8.446 204 HA SER 30 HA SER 30 -10.705 0.071 -5.942 205 1HB SER 30 HBR SER 30 -12.465 -1.241 -7.435 206 2HB SER 30 HBS SER 30 -12.724 0.439 -6.886 207 HG SER 30 HG SER 30 -12.976 -0.440 -9.275 208 CH2 TRP 31 CH2 TRP 31 -3.680 0.955 -5.853 209 H TRP 31 HN TRP 31 -9.842 -1.699 -5.203 210 HA TRP 31 HA TRP 31 -8.298 -3.354 -7.124 211 1HB TRP 31 HBS TRP 31 -7.523 -3.265 -4.262 212 2HB TRP 31 HBR TRP 31 -6.527 -3.360 -5.740 213 HD1 TRP 31 HD1 TRP 31 -8.790 -0.578 -4.162 214 HE1 TRP 31 HE1 TRP 31 -7.518 1.651 -4.314 215 HE3 TRP 31 HE3 TRP 31 -4.475 -2.322 -6.212 216 HZ2 TRP 31 HZ2 TRP 31 -4.967 2.506 -5.105 217 HZ3 TRP 31 HZ3 TRP 31 -2.605 -0.764 -6.506 218 HH2 TRP 31 HH2 TRP 31 -2.858 1.615 -6.031 219 H HIS 32 HN ZHI 32 -7.775 -5.553 -6.378 220 HA HIS 32 HA ZHI 32 -10.006 -6.917 -5.022 221 1HB HIS 32 HBS ZHI 32 -7.406 -7.946 -6.222 222 2HB HIS 32 HBR ZHI 32 -8.482 -8.954 -5.215 223 HD2 HIS 32 HD2 ZHI 32 -11.079 -9.358 -6.362 224 HE1 HIS 32 HE1 ZHI 32 -9.770 -8.606 -10.288 225 HE2 HIS 32 HE2 ZHI 32 -11.526 -9.743 -8.882 226 H LYS 33 HN LYS 33 -9.773 -7.999 -3.063 227 HA LYS 33 HA LYS 33 -8.290 -6.828 -1.020 228 1HB LYS 33 HBS LYS 33 -9.945 -9.197 -1.341 229 2HB LYS 33 HBR LYS 33 -8.570 -9.499 -0.242 230 1HG LYS 33 HGR LYS 33 -9.341 -8.038 1.351 231 2HG LYS 33 HGS LYS 33 -10.139 -6.980 0.154 232 1HD LYS 33 HDS LYS 33 -11.844 -8.781 -0.181 233 2HD LYS 33 HDR LYS 33 -11.107 -9.653 1.134 234 1HE LYS 33 HES LYS 33 -12.555 -8.607 2.449 235 2HE LYS 33 HER LYS 33 -11.469 -7.201 2.265 236 1HZ LYS 33 HZA LYS 33 -13.767 -7.776 0.525 237 2HZ LYS 33 HZB LYS 33 -13.782 -6.707 1.760 238 3HZ LYS 33 HZC LYS 33 -12.815 -6.450 0.470 239 H SER 34 HN SER 34 -7.240 -8.971 -3.488 240 HA SER 34 HA SER 34 -4.720 -9.491 -2.016 241 1HB SER 34 HBR SER 34 -4.410 -11.251 -3.814 242 2HB SER 34 HBS SER 34 -5.716 -11.517 -2.624 243 HG SER 34 HG SER 34 -5.712 -10.987 -5.408 244 H CYS 35 HN CYS 35 -5.607 -7.040 -3.615 245 HA CYS 35 HA CYS 35 -3.357 -7.016 -5.567 246 1HB CYS 35 HBS CYS 35 -6.237 -6.333 -5.861 247 2HB CYS 35 HBR CYS 35 -5.050 -5.270 -6.670 248 H PHE 36 HN PHE 36 -3.796 -6.041 -2.691 249 HA PHE 36 HA PHE 36 -3.458 -3.114 -3.079 250 1HB PHE 36 HBR PHE 36 -4.683 -4.602 -0.945 251 2HB PHE 36 HBS PHE 36 -3.212 -3.807 -0.312 252 HD1 PHE 36 HD2 PHE 36 -3.051 -1.220 -1.547 253 HD2 PHE 36 HD1 PHE 36 -6.568 -3.490 -0.759 254 HE1 PHE 36 HE2 PHE 36 -4.382 0.865 -1.510 255 HE2 PHE 36 HE1 PHE 36 -7.904 -1.434 -0.675 256 HZ PHE 36 HZ PHE 36 -6.827 0.737 -1.128 257 NH1 ARG 37 NH1 ARG 37 3.746 -4.923 -6.060 258 NH2 ARG 37 NH2 ARG 37 3.307 -5.836 -8.122 259 H ARG 37 HN ARG 37 -1.449 -2.961 -3.883 260 HA ARG 37 HA ARG 37 0.745 -4.396 -2.456 261 1HB ARG 37 HBR ARG 37 2.029 -4.292 -4.523 262 2HB ARG 37 HBS ARG 37 0.508 -5.205 -4.738 263 1HG ARG 37 HGS ARG 37 -0.053 -3.917 -6.459 264 2HG ARG 37 HGR ARG 37 0.047 -2.459 -5.432 265 1HD ARG 37 HDS ARG 37 1.584 -1.969 -7.039 266 2HD ARG 37 HDR ARG 37 2.615 -2.745 -5.803 267 HE ARG 37 HE ARG 37 1.879 -3.832 -8.431 268 1HH1 ARG 37 HH1 ARG 37 3.608 -4.203 -5.381 269 2HH1 ARG 37 HH1 ARG 37 4.390 -5.667 -5.876 270 1HH2 ARG 37 HH2 ARG 37 2.828 -5.811 -8.998 271 2HH2 ARG 37 HH2 ARG 37 3.955 -6.573 -7.926 272 H CYS 38 HN CYS 38 1.740 -3.056 -1.165 273 HA CYS 38 HA CYS 38 2.161 -0.201 -1.667 274 1HB CYS 38 HBS CYS 38 2.102 -1.233 0.608 275 2HB CYS 38 HBR CYS 38 3.611 -2.097 0.194 276 H ALA 39 HN ALA 39 3.295 0.364 -3.361 277 HA ALA 39 HA ALA 39 5.734 -1.130 -4.098 278 1HB ALA 39 HMB ALA 39 3.858 0.164 -5.593 279 2HB ALA 39 HMB ALA 39 5.125 1.409 -5.459 280 3HB ALA 39 HMB ALA 39 5.522 -0.199 -6.118 281 H LYS 40 HN LYS 40 5.617 0.099 -1.512 282 HA LYS 40 HA LYS 40 7.758 2.152 -1.839 283 1HB LYS 40 HBR LYS 40 5.338 2.680 -0.854 284 2HB LYS 40 HBS LYS 40 6.081 2.020 0.632 285 1HG LYS 40 HGR LYS 40 7.939 3.855 -0.534 286 2HG LYS 40 HGS LYS 40 6.335 4.645 -0.498 287 1HD LYS 40 HDS LYS 40 7.418 5.201 1.516 288 2HD LYS 40 HDR LYS 40 6.115 4.098 1.862 289 1HE LYS 40 HES LYS 40 7.946 3.445 3.210 290 2HE LYS 40 HER LYS 40 7.744 2.227 1.919 291 1HZ LYS 40 HZB LYS 40 9.520 4.362 1.260 292 2HZ LYS 40 HZC LYS 40 10.034 3.451 2.515 293 3HZ LYS 40 HZA LYS 40 9.709 2.750 1.076 294 H CYS 41 HN CYS 41 6.444 -0.363 0.345 295 HA CYS 41 HA CYS 41 9.247 -0.972 1.141 296 1HB CYS 41 HBS CYS 41 8.332 -2.445 2.859 297 2HB CYS 41 HBR CYS 41 7.874 -0.736 3.085 298 H GLY 42 HN GLY 42 6.572 -1.816 -0.822 299 1HA GLY 42 HAR GLY 42 6.935 -2.952 -2.871 300 2HA GLY 42 HAS GLY 42 8.380 -3.732 -2.173 301 H LYS 43 HN LYS 43 5.567 -3.625 -0.177 302 HA LYS 43 HA LYS 43 5.585 -6.573 -0.256 303 1HB LYS 43 HBS LYS 43 6.054 -5.040 1.813 304 2HB LYS 43 HBR LYS 43 4.273 -4.920 1.886 305 1HG LYS 43 HGR LYS 43 4.044 -7.283 2.207 306 2HG LYS 43 HGS LYS 43 5.769 -7.564 1.836 307 1HD LYS 43 HDS LYS 43 5.641 -7.761 4.139 308 2HD LYS 43 HDR LYS 43 6.351 -6.201 3.823 309 1HE LYS 43 HES LYS 43 3.584 -5.736 3.961 310 2HE LYS 43 HER LYS 43 3.995 -6.844 5.301 311 1HZ LYS 43 HZC LYS 43 5.904 -4.802 5.064 312 2HZ LYS 43 HZA LYS 43 4.414 -4.148 5.207 313 3HZ LYS 43 HZB LYS 43 4.962 -5.187 6.341 314 H SER 44 HN SER 44 3.776 -7.821 -0.339 315 HA SER 44 HA SER 44 1.185 -6.700 -1.118 316 1HB SER 44 HBR SER 44 1.920 -9.498 -0.197 317 2HB SER 44 HBS SER 44 0.356 -8.969 -0.880 318 HG SER 44 HG SER 44 1.959 -10.120 -2.262 319 H LEU 45 HN LEU 45 -0.345 -6.047 0.203 320 HA LEU 45 HA LEU 45 0.627 -5.446 2.895 321 1HB LEU 45 HBS LEU 45 -0.916 -4.243 0.796 322 2HB LEU 45 HBR LEU 45 -1.880 -4.254 2.296 323 HG LEU 45 HG LEU 45 0.696 -2.810 1.697 324 1HD1 LEU 45 HMD LEU 45 -2.098 -2.202 1.908 325 2HD1 LEU 45 HMD LEU 45 -1.208 -1.343 3.190 326 3HD1 LEU 45 HMD LEU 45 -0.734 -1.135 1.484 327 1HD2 LEU 45 HMD LEU 45 -0.060 -4.045 4.209 328 2HD2 LEU 45 HMD LEU 45 1.398 -3.118 3.787 329 3HD2 LEU 45 HMD LEU 45 -0.067 -2.269 4.348 330 H GLU 46 HN GLU 46 -1.685 -4.813 4.168 331 HA GLU 46 HA GLU 46 -2.669 -7.544 4.896 332 1HB GLU 46 HBS GLU 46 -0.786 -6.035 6.058 333 2HB GLU 46 HBR GLU 46 -2.096 -5.412 6.902 334 1HG GLU 46 HGS GLU 46 -1.292 -7.183 8.253 335 2HG GLU 46 HGR GLU 46 -2.684 -7.962 7.453 336 H SER 47 HN SER 47 -4.664 -7.185 3.899 337 HA SER 47 HA SER 47 -6.906 -6.829 4.043 338 1HB SER 47 HBS SER 47 -5.867 -6.630 6.808 339 2HB SER 47 HBR SER 47 -7.519 -6.003 6.538 340 HG SER 47 HG SER 47 -7.885 -8.024 5.273 341 H THR 48 HN THR 48 -6.190 -4.321 6.429 342 HA THR 48 HA THR 48 -7.098 -2.221 4.540 343 HB THR 48 HB THR 48 -8.701 -1.514 6.522 344 HG1 THR 48 HG1 THR 48 -8.411 -4.210 6.704 345 1HG2 THR 48 HMG THR 48 -9.182 -3.492 4.365 346 2HG2 THR 48 HMG THR 48 -10.422 -3.377 5.642 347 3HG2 THR 48 HMG THR 48 -9.968 -1.929 4.707 348 H THR 49 HN THR 49 -4.787 -1.726 4.859 349 HA THR 49 HA THR 49 -4.426 0.181 6.992 350 HB THR 49 HB THR 49 -2.109 -0.977 7.617 351 HG1 THR 49 HG1 THR 49 -3.862 -2.966 7.015 352 1HG2 THR 49 HMG THR 49 -4.534 -0.782 8.938 353 2HG2 THR 49 HMG THR 49 -4.113 -2.508 9.079 354 3HG2 THR 49 HMG THR 49 -2.969 -1.263 9.642 355 H LEU 50 HN LEU 50 -4.438 1.310 4.924 356 HA LEU 50 HA LEU 50 -1.801 1.288 3.560 357 1HB LEU 50 HBR LEU 50 -3.186 1.253 1.407 358 2HB LEU 50 HBS LEU 50 -2.965 -0.272 2.311 359 HG LEU 50 HG LEU 50 -5.350 0.661 3.302 360 1HD1 LEU 50 HMD LEU 50 -4.990 1.549 0.452 361 2HD1 LEU 50 HMD LEU 50 -6.582 0.982 1.017 362 3HD1 LEU 50 HMD LEU 50 -5.800 2.374 1.807 363 1HD2 LEU 50 HMD LEU 50 -4.510 -1.264 1.148 364 2HD2 LEU 50 HMD LEU 50 -5.110 -1.590 2.794 365 3HD2 LEU 50 HMD LEU 50 -6.236 -1.041 1.528 366 H ALA 51 HN ALA 51 -2.257 2.967 1.546 367 HA ALA 51 HA ALA 51 -3.767 5.274 2.342 368 1HB ALA 51 HMB ALA 51 -0.850 5.204 2.899 369 2HB ALA 51 HMB ALA 51 -1.496 6.678 2.131 370 3HB ALA 51 HMB ALA 51 -2.161 6.118 3.687 371 H ASP 52 HN ASP 52 -4.706 5.199 0.382 372 HA ASP 52 HA ASP 52 -3.108 5.154 -2.017 373 1HB ASP 52 HBR ASP 52 -5.256 5.301 -3.196 374 2HB ASP 52 HBS ASP 52 -5.150 3.959 -2.021 375 H LYS 53 HN LYS 53 -3.107 6.706 -3.684 376 HA LYS 53 HA LYS 53 -4.391 9.155 -3.636 377 1HB LYS 53 HBR LYS 53 -2.171 9.197 -1.833 378 2HB LYS 53 HBS LYS 53 -1.768 10.206 -3.251 379 1HG LYS 53 HGR LYS 53 -3.096 11.852 -2.531 380 2HG LYS 53 HGS LYS 53 -4.483 10.735 -2.383 381 1HD LYS 53 HDS LYS 53 -3.177 10.001 -0.194 382 2HD LYS 53 HDR LYS 53 -2.500 11.599 -0.342 383 1HE LYS 53 HES LYS 53 -4.357 11.805 1.087 384 2HE LYS 53 HER LYS 53 -4.817 12.515 -0.486 385 1HZ LYS 53 HZB LYS 53 -5.845 10.342 -0.979 386 2HZ LYS 53 HZC LYS 53 -5.584 9.883 0.567 387 3HZ LYS 53 HZA LYS 53 -6.564 11.149 0.244 388 H ASP 54 HN ASP 54 -4.121 10.203 -5.536 389 HA ASP 54 HA ASP 54 -3.460 10.613 -7.665 390 1HB ASP 54 HBS ASP 54 -0.645 10.099 -6.768 391 2HB ASP 54 HBR ASP 54 -1.284 11.312 -7.916 392 H GLY 55 HN GLY 55 -3.923 7.756 -6.782 393 1HA GLY 55 HAR GLY 55 -4.516 6.181 -8.456 394 2HA GLY 55 HAS GLY 55 -3.094 6.673 -9.413 395 H GLU 56 HN GLU 56 -1.475 6.637 -6.830 396 HA GLU 56 HA GLU 56 -1.035 3.682 -6.756 397 1HB GLU 56 HBR GLU 56 1.017 5.905 -6.633 398 2HB GLU 56 HBS GLU 56 1.304 4.275 -6.353 399 1HG GLU 56 HGS GLU 56 0.094 4.023 -8.749 400 2HG GLU 56 HGR GLU 56 0.944 5.569 -9.014 401 H ILE 57 HN ILE 57 0.548 3.333 -4.754 402 HA ILE 57 HA ILE 57 -0.796 4.523 -2.391 403 HB ILE 57 HB ILE 57 -1.627 2.302 -1.719 404 1HG1 ILE 57 HG1 ILE 57 -0.583 1.335 -4.410 405 2HG1 ILE 57 HG1 ILE 57 0.133 0.976 -2.815 406 1HG2 ILE 57 HMG ILE 57 -2.517 3.234 -4.446 407 2HG2 ILE 57 HMG ILE 57 -3.334 1.927 -3.549 408 3HG2 ILE 57 HMG ILE 57 -3.252 3.568 -2.855 409 1HD1 ILE 57 HMD ILE 57 -2.731 0.268 -3.191 410 2HD1 ILE 57 HMD ILE 57 -1.530 -0.698 -4.088 411 3HD1 ILE 57 HMD ILE 57 -1.435 -0.584 -2.310 412 OH TYR 58 OH TYR 58 1.723 9.441 0.233 413 H TYR 58 HN TYR 58 0.289 4.326 -0.518 414 HA TYR 58 HA TYR 58 2.207 2.130 -0.293 415 1HB TYR 58 HBS TYR 58 3.560 3.665 1.348 416 2HB TYR 58 HBR TYR 58 3.884 3.734 -0.406 417 HD1 TYR 58 HD1 TYR 58 2.412 5.551 2.466 418 HD2 TYR 58 HD2 TYR 58 3.226 5.682 -1.706 419 HE1 TYR 58 HE1 TYR 58 1.771 7.923 2.422 420 HE2 TYR 58 HE2 TYR 58 2.578 8.048 -1.767 421 HH TYR 58 HH TYR 58 2.430 9.875 -0.472 422 H CYS 59 HN CYS 59 2.676 1.878 2.190 423 HA CYS 59 HA CYS 59 -0.117 1.381 2.893 424 1HB CYS 59 HBR CYS 59 0.461 -0.714 3.611 425 2HB CYS 59 HBS CYS 59 1.333 -0.415 2.089 426 H LYS 60 HN LYS 60 -0.825 0.917 5.026 427 HA LYS 60 HA LYS 60 0.173 2.880 7.010 428 1HB LYS 60 HBS LYS 60 -2.354 2.153 6.542 429 2HB LYS 60 HBR LYS 60 -1.904 0.829 7.655 430 1HG LYS 60 HGR LYS 60 -1.073 2.688 9.236 431 2HG LYS 60 HGS LYS 60 -1.987 3.810 8.188 432 1HD LYS 60 HDS LYS 60 -4.027 2.498 8.578 433 2HD LYS 60 HDR LYS 60 -3.133 1.423 9.616 434 1HE LYS 60 HES LYS 60 -2.536 3.814 10.761 435 2HE LYS 60 HER LYS 60 -4.191 4.092 10.153 436 1HZ LYS 60 HZB LYS 60 -3.477 1.722 11.721 437 2HZ LYS 60 HZC LYS 60 -3.977 3.110 12.422 438 3HZ LYS 60 HZA LYS 60 -4.967 2.309 11.401 439 H GLY 61 HN GLY 61 0.550 -0.358 5.945 440 1HA GLY 61 HAR GLY 61 1.924 -1.481 8.171 441 2HA GLY 61 HAS GLY 61 2.206 -1.847 6.448 442 H CYS 62 HN CYS 62 2.577 1.303 6.305 443 HA CYS 62 HA CYS 62 5.470 1.151 6.819 444 1HB CYS 62 HBS CYS 62 3.696 2.043 4.670 445 2HB CYS 62 HBR CYS 62 4.955 3.243 5.075 446 OH TYR 63 OH TYR 63 2.527 10.909 6.355 447 H TYR 63 HN TYR 63 2.862 3.587 6.694 448 HA TYR 63 HA TYR 63 4.043 5.516 8.395 449 1HB TYR 63 HBR TYR 63 1.429 4.975 7.244 450 2HB TYR 63 HBS TYR 63 1.284 5.526 8.937 451 HD1 TYR 63 HD1 TYR 63 3.362 7.515 9.249 452 HD2 TYR 63 HD2 TYR 63 0.968 6.733 5.822 453 HE1 TYR 63 HE1 TYR 63 3.673 9.837 8.509 454 HE2 TYR 63 HE2 TYR 63 1.234 9.062 5.094 455 HH TYR 63 HH TYR 63 1.486 11.198 6.223 456 H ALA 64 HN ALA 64 2.909 2.342 9.019 457 HA ALA 64 HA ALA 64 2.986 2.751 11.948 458 1HB ALA 64 HMB ALA 64 2.569 0.291 10.230 459 2HB ALA 64 HMB ALA 64 2.616 0.300 12.011 460 3HB ALA 64 HMB ALA 64 1.339 1.195 11.149 461 H LYS 65 HN LYS 65 4.586 0.535 9.623 462 HA LYS 65 HA LYS 65 6.453 -0.376 11.446 463 1HB LYS 65 HBS LYS 65 5.913 -1.467 9.291 464 2HB LYS 65 HBR LYS 65 6.849 -0.203 8.441 465 1HG LYS 65 HGR LYS 65 8.576 -1.638 8.603 466 2HG LYS 65 HGS LYS 65 8.661 -1.118 10.310 467 1HD LYS 65 HDS LYS 65 8.565 -3.307 10.712 468 2HD LYS 65 HDR LYS 65 6.854 -2.990 10.621 469 1HE LYS 65 HES LYS 65 8.572 -4.108 8.410 470 2HE LYS 65 HER LYS 65 7.354 -4.970 9.391 471 1HZ LYS 65 HZB LYS 65 5.733 -3.364 8.479 472 2HZ LYS 65 HZC LYS 65 6.876 -2.825 7.444 473 3HZ LYS 65 HZA LYS 65 6.366 -4.375 7.364 474 H ASN 66 HN ASN 66 6.424 2.620 9.772 475 HA ASN 66 HA ASN 66 8.983 3.305 11.078 476 1HB ASN 66 HBS ASN 66 9.499 4.619 8.921 477 2HB ASN 66 HBR ASN 66 9.853 2.870 9.028 478 1HD2 ASN 66 HD2 ASN 66 7.684 1.909 6.458 479 2HD2 ASN 66 HD2 ASN 66 8.747 1.418 7.736 480 H PHE 67 HN PHE 67 6.710 3.919 12.250 481 HA PHE 67 HA PHE 67 6.215 6.780 11.700 482 1HB PHE 67 HBR PHE 67 4.466 4.991 12.701 483 2HB PHE 67 HBS PHE 67 5.219 5.530 14.230 484 HD1 PHE 67 HD1 PHE 67 4.021 6.970 11.040 485 HD2 PHE 67 HD2 PHE 67 4.149 7.396 15.279 486 HE1 PHE 67 HE1 PHE 67 2.643 8.992 10.858 487 HE2 PHE 67 HE2 PHE 67 2.803 9.464 15.118 488 HZ PHE 67 HZ PHE 67 2.104 10.288 12.886 489 H GLY 68 HN GLY 68 7.754 4.600 14.044 490 1HA GLY 68 HAS GLY 68 8.954 6.973 15.420 491 2HA GLY 68 HAR GLY 68 8.512 5.457 16.254 492 HA PRO 69 HA PRO 69 12.252 3.487 15.423 493 1HB PRO 69 HBR PRO 69 11.512 1.292 13.961 494 2HB PRO 69 HBS PRO 69 11.773 1.355 15.580 495 1HG PRO 69 HGS PRO 69 9.351 1.255 14.238 496 2HG PRO 69 HGR PRO 69 9.646 0.989 15.859 497 1HD PRO 69 HDS PRO 69 8.434 3.154 14.882 498 2HD PRO 69 HDR PRO 69 9.130 3.064 16.379 499 H LYS 70 HN LYS 70 14.047 3.660 14.307 500 HA LYS 70 HA LYS 70 13.672 4.260 11.418 501 1HB LYS 70 HBS LYS 70 15.510 5.284 13.550 502 2HB LYS 70 HBR LYS 70 16.098 5.217 11.864 503 1HG LYS 70 HGR LYS 70 14.378 6.700 11.114 504 2HG LYS 70 HGS LYS 70 13.507 6.583 12.670 505 1HD LYS 70 HDS LYS 70 15.754 7.525 13.643 506 2HD LYS 70 HDR LYS 70 16.019 8.050 12.003 507 1HE LYS 70 HES LYS 70 15.032 9.873 13.110 508 2HE LYS 70 HER LYS 70 13.779 9.159 12.056 509 1HZ LYS 70 HZA LYS 70 13.249 7.860 14.210 510 2HZ LYS 70 HZB LYS 70 13.980 9.119 14.952 511 3HZ LYS 70 HZC LYS 70 12.676 9.376 14.003 512 H GLY 71 HN GLY 71 15.276 3.585 9.937 513 1HA GLY 71 HAR GLY 71 16.645 1.043 10.615 514 2HA GLY 71 HAS GLY 71 16.459 1.753 8.989 515 H PHE 72 HN PHE 72 18.803 0.861 10.771 516 HA PHE 72 HA PHE 72 20.182 3.230 11.569 517 1HB PHE 72 HBR PHE 72 20.938 0.311 11.436 518 2HB PHE 72 HBS PHE 72 22.209 1.548 11.658 519 HD1 PHE 72 HD2 PHE 72 19.080 0.161 13.220 520 HD2 PHE 72 HD1 PHE 72 22.556 2.591 13.636 521 HE1 PHE 72 HE2 PHE 72 18.627 0.386 15.641 522 HE2 PHE 72 HE1 PHE 72 22.125 2.832 16.040 523 HZ PHE 72 HZ PHE 72 20.128 1.782 17.034 524 H GLY 73 HN GLY 73 21.716 0.798 9.503 525 1HA GLY 73 HAS GLY 73 21.875 2.307 7.069 526 2HA GLY 73 HAR GLY 73 23.295 2.638 8.097 527 H PHE 74 HN PHE 74 23.595 1.435 5.653 528 HA PHE 74 HA PHE 74 24.492 -1.285 6.471 529 1HB PHE 74 HBR PHE 74 23.906 -0.337 3.631 530 2HB PHE 74 HBS PHE 74 24.629 -1.907 4.087 531 HD1 PHE 74 HD2 PHE 74 21.531 0.122 4.955 532 HD2 PHE 74 HD1 PHE 74 23.300 -3.662 4.116 533 HE1 PHE 74 HE2 PHE 74 19.326 -0.963 5.233 534 HE2 PHE 74 HE1 PHE 74 21.125 -4.764 4.390 535 HZ PHE 74 HZ PHE 74 19.147 -3.425 5.008 536 H GLY 75 HN GLY 75 26.349 -1.778 4.605 537 1HA GLY 75 HAS GLY 75 28.557 -0.459 5.796 538 2HA GLY 75 HAR GLY 75 28.633 -1.593 4.422 539 H GLN 76 HN GLN 76 30.118 -0.482 3.227 540 HA GLN 76 HA GLN 76 29.331 1.787 1.655 541 1HB GLN 76 HBR GLN 76 29.598 2.985 3.750 542 2HB GLN 76 HBS GLN 76 31.250 2.328 3.934 543 1HG GLN 76 HGS GLN 76 31.189 4.665 3.101 544 2HG GLN 76 HGR GLN 76 32.007 3.525 1.994 545 1HE2 GLN 76 HE2 GLN 76 30.217 5.063 -0.554 546 2HE2 GLN 76 HE2 GLN 76 31.751 4.770 0.194 547 H GLY 77 HN GLY 77 32.401 0.791 3.203 548 1HA GLY 77 HAS GLY 77 33.449 -0.903 1.222 549 2HA GLY 77 HAR GLY 77 33.805 0.769 0.708 550 H ALA 78 HN ALA 78 35.606 -1.383 1.598 551 HA ALA 78 HA ALA 78 37.291 -0.008 3.495 552 1HB ALA 78 HMB ALA 78 35.329 -0.816 4.888 553 2HB ALA 78 HMB ALA 78 35.887 -2.472 4.537 554 3HB ALA 78 HMB ALA 78 36.952 -1.338 5.408 555 H GLY 79 HN GLY 79 39.060 -1.481 4.242 556 1HA GLY 79 HAR GLY 79 40.093 -3.667 4.115 557 2HA GLY 79 HAS GLY 79 39.460 -3.836 2.456 558 H ALA 80 HN ALA 80 41.426 -1.498 4.346 559 HA ALA 80 HA ALA 80 43.807 -2.093 2.977 560 1HB ALA 80 HMB ALA 80 42.679 -0.929 1.097 561 2HB ALA 80 HMB ALA 80 42.601 0.543 2.098 562 3HB ALA 80 HMB ALA 80 44.182 -0.138 1.635 563 H LEU 81 HN LEU 81 44.741 -2.082 4.929 564 HA LEU 81 HA LEU 81 44.637 0.103 6.815 565 1HB LEU 81 HBR LEU 81 45.743 -2.528 6.564 566 2HB LEU 81 HBS LEU 81 47.043 -1.395 7.029 567 HG LEU 81 HG LEU 81 44.426 -1.580 8.525 568 1HD1 LEU 81 HMD LEU 81 45.502 -3.786 8.555 569 2HD1 LEU 81 HMD LEU 81 47.033 -3.037 9.073 570 3HD1 LEU 81 HMD LEU 81 45.611 -2.992 10.145 571 1HD2 LEU 81 HMD LEU 81 47.159 -0.367 8.944 572 2HD2 LEU 81 HMD LEU 81 45.558 0.412 9.018 573 3HD2 LEU 81 HMD LEU 81 46.067 -0.699 10.313 574 H ILE 82 HN ILE 82 46.696 1.264 7.395 575 HA ILE 82 HA ILE 82 47.769 2.751 5.170 576 HB ILE 82 HB ILE 82 48.642 2.523 8.091 577 1HG1 ILE 82 HG1 ILE 82 46.351 3.354 7.737 578 2HG1 ILE 82 HG1 ILE 82 47.428 4.598 8.433 579 1HG2 ILE 82 HMG ILE 82 49.510 4.500 5.973 580 2HG2 ILE 82 HMG ILE 82 49.832 4.661 7.720 581 3HG2 ILE 82 HMG ILE 82 50.523 3.294 6.808 582 1HD1 ILE 82 HMD ILE 82 47.694 5.235 5.851 583 2HD1 ILE 82 HMD ILE 82 46.073 4.493 5.782 584 3HD1 ILE 82 HMD ILE 82 46.378 5.873 6.871 585 H HIS 83 HN HIS 83 49.137 2.010 3.752 586 HA HIS 83 HA HIS 83 51.669 1.017 4.606 587 1HB HIS 83 HBS HIS 83 51.778 -1.087 3.360 588 2HB HIS 83 HBR HIS 83 50.563 -1.181 4.667 589 HD1 HIS 83 HD1 HIS 83 48.199 -1.867 3.956 590 HD2 HIS 83 HD2 HIS 83 50.605 -0.748 0.746 591 HE1 HIS 83 HE1 HIS 83 46.955 -2.518 1.880 592 HE2 HIS 83 HE2 HIS 83 48.417 -1.863 -0.066 593 H SER 84 HN SER 84 53.192 0.897 2.869 594 HA SER 84 HA SER 84 52.458 2.771 0.696 595 1HB SER 84 HBS SER 84 55.018 1.979 2.010 596 2HB SER 84 HBR SER 84 55.055 2.466 0.290 597 HG SER 84 HG SER 84 55.285 4.010 2.305 598 H GLN 85 HN GLN 85 54.776 0.068 0.788 599 HA GLN 85 HA GLN 85 53.143 -1.730 -0.639 600 1HB GLN 85 HBR GLN 85 54.377 0.142 -2.370 601 2HB GLN 85 HBS GLN 85 55.237 -1.413 -2.560 602 1HG GLN 85 HGS GLN 85 52.225 -1.152 -2.666 603 2HG GLN 85 HGR GLN 85 53.274 -1.019 -4.106 604 1HE2 GLN 85 HE2 GLN 85 52.519 -4.618 -2.283 605 2HE2 GLN 85 HE2 GLN 85 52.180 -3.118 -1.488 Start of MODEL 6 Raw file had 605 H/Q atoms Start of MODEL 6 1 1H MET 1 HN MET 1 -24.743 7.551 -7.205 2 2H MET 1 HNB MET 1 -23.550 8.057 -8.199 3 3H MET 1 HNC MET 1 -24.066 9.021 -6.985 4 HA MET 1 HA MET 1 -26.215 9.223 -7.959 5 1HB MET 1 HBR MET 1 -25.488 10.538 -9.992 6 2HB MET 1 HBS MET 1 -24.711 10.986 -8.448 7 1HG MET 1 HGS MET 1 -22.750 9.539 -9.083 8 2HG MET 1 HGR MET 1 -23.530 9.263 -10.660 9 1HE MET 1 HME MET 1 -22.068 9.968 -12.007 10 2HE MET 1 HME MET 1 -22.502 11.521 -12.767 11 3HE MET 1 HME MET 1 -20.957 11.357 -11.894 12 H ALA 2 HN ALA 2 -27.546 7.687 -8.614 13 HA ALA 2 HA ALA 2 -28.545 6.076 -9.902 14 1HB ALA 2 HMB ALA 2 -28.021 7.668 -11.785 15 2HB ALA 2 HMB ALA 2 -26.538 6.721 -12.069 16 3HB ALA 2 HMB ALA 2 -28.135 5.946 -12.229 17 H GLN 3 HN GLN 3 -27.935 3.984 -11.124 18 HA GLN 3 HA GLN 3 -26.322 2.601 -9.200 19 1HB GLN 3 HBR GLN 3 -28.498 1.832 -10.412 20 2HB GLN 3 HBS GLN 3 -27.365 1.256 -11.668 21 1HG GLN 3 HGS GLN 3 -27.831 -0.568 -10.200 22 2HG GLN 3 HGR GLN 3 -26.158 -0.021 -9.894 23 1HE2 GLN 3 HE2 GLN 3 -28.905 -0.183 -6.959 24 2HE2 GLN 3 HE2 GLN 3 -29.179 -0.760 -8.569 25 H LYS 4 HN LYS 4 -24.214 3.020 -9.321 26 HA LYS 4 HA LYS 4 -22.708 1.332 -10.945 27 1HB LYS 4 HBS LYS 4 -23.189 3.926 -12.197 28 2HB LYS 4 HBR LYS 4 -21.452 3.616 -11.919 29 1HG LYS 4 HGR LYS 4 -22.255 1.216 -12.958 30 2HG LYS 4 HGS LYS 4 -23.349 2.344 -13.810 31 1HD LYS 4 HDS LYS 4 -21.626 3.487 -14.832 32 2HD LYS 4 HDR LYS 4 -20.448 2.978 -13.653 33 1HE LYS 4 HES LYS 4 -19.761 1.464 -15.107 34 2HE LYS 4 HER LYS 4 -21.282 0.594 -14.757 35 1HZ LYS 4 HZC LYS 4 -21.466 2.719 -16.680 36 2HZ LYS 4 HZA LYS 4 -20.592 1.426 -17.159 37 3HZ LYS 4 HZB LYS 4 -22.145 1.235 -16.692 38 H VAL 5 HN VAL 5 -20.381 1.598 -10.615 39 HA VAL 5 HA VAL 5 -18.518 2.039 -9.392 40 HB VAL 5 HB VAL 5 -19.837 4.665 -8.703 41 1HG1 VAL 5 HMG VAL 5 -16.936 3.907 -9.139 42 2HG1 VAL 5 HMG VAL 5 -17.544 5.554 -8.842 43 3HG1 VAL 5 HMG VAL 5 -17.718 4.302 -7.588 44 1HG2 VAL 5 HMG VAL 5 -19.260 3.602 -11.324 45 2HG2 VAL 5 HMG VAL 5 -20.051 5.127 -10.856 46 3HG2 VAL 5 HMG VAL 5 -18.277 5.050 -10.995 47 H GLY 6 HN GLY 6 -21.054 0.921 -8.136 48 1HA GLY 6 HAS GLY 6 -19.781 0.633 -5.523 49 2HA GLY 6 HAR GLY 6 -21.435 1.299 -5.460 50 H GLY 7 HN GLY 7 -21.441 -0.877 -4.198 51 1HA GLY 7 HAR GLY 7 -22.139 -3.065 -3.995 52 2HA GLY 7 HAS GLY 7 -22.813 -2.953 -5.643 53 H SER 8 HN SER 8 -21.755 -3.868 -7.299 54 HA SER 8 HA SER 8 -19.351 -5.433 -6.948 55 1HB SER 8 HBR SER 8 -19.408 -5.357 -9.527 56 2HB SER 8 HBS SER 8 -20.696 -6.226 -8.645 57 HG SER 8 HG SER 8 -21.871 -5.170 -10.007 58 H ASP 9 HN ASP 9 -17.385 -5.027 -8.201 59 HA ASP 9 HA ASP 9 -16.755 -2.484 -9.152 60 1HB ASP 9 HBR ASP 9 -16.745 -2.365 -6.419 61 2HB ASP 9 HBS ASP 9 -15.025 -2.658 -6.808 62 H GLY 10 HN GLY 10 -14.590 -2.314 -9.926 63 1HA GLY 10 HAR GLY 10 -13.704 -5.065 -10.658 64 2HA GLY 10 HAS GLY 10 -13.873 -3.690 -11.782 65 H CYS 11 HN CYS 11 -11.560 -5.045 -11.832 66 HA CYS 11 HA CYS 11 -9.621 -3.532 -10.165 67 1HB CYS 11 HBS CYS 11 -10.160 -6.005 -9.731 68 2HB CYS 11 HBR CYS 11 -9.289 -6.319 -11.258 69 HA PRO 12 HA PRO 12 -7.967 -2.284 -14.124 70 1HB PRO 12 HBR PRO 12 -6.425 -0.472 -12.711 71 2HB PRO 12 HBS PRO 12 -7.628 -0.145 -13.777 72 1HG PRO 12 HGS PRO 12 -7.748 0.264 -11.149 73 2HG PRO 12 HGR PRO 12 -9.057 0.275 -12.184 74 1HD PRO 12 HDS PRO 12 -8.276 -1.724 -10.365 75 2HD PRO 12 HDR PRO 12 -9.764 -1.474 -11.044 76 NH1 ARG 13 NH1 ARG 13 0.582 -5.317 -9.197 77 NH2 ARG 13 NH2 ARG 13 1.277 -3.800 -10.776 78 H ARG 13 HN ARG 13 -6.709 -3.770 -11.474 79 HA ARG 13 HA ARG 13 -3.940 -3.579 -12.255 80 1HB ARG 13 HBR ARG 13 -5.430 -4.312 -9.924 81 2HB ARG 13 HBS ARG 13 -4.317 -5.649 -10.333 82 1HG ARG 13 HGS ARG 13 -3.145 -2.928 -10.412 83 2HG ARG 13 HGR ARG 13 -3.649 -3.510 -8.801 84 1HD ARG 13 HDS ARG 13 -1.921 -4.871 -8.674 85 2HD ARG 13 HDR ARG 13 -2.292 -5.584 -10.269 86 HE ARG 13 HE ARG 13 -1.120 -3.168 -10.866 87 1HH1 ARG 13 HH1 ARG 13 -0.149 -5.747 -8.667 88 2HH1 ARG 13 HH1 ARG 13 1.532 -5.590 -9.052 89 1HH2 ARG 13 HH2 ARG 13 1.072 -3.081 -11.440 90 2HH2 ARG 13 HH2 ARG 13 2.224 -4.082 -10.619 91 H CYS 14 HN CYS 14 -6.136 -6.386 -11.815 92 HA CYS 14 HA CYS 14 -4.232 -8.060 -13.347 93 1HB CYS 14 HBS CYS 14 -5.679 -9.937 -12.675 94 2HB CYS 14 HBR CYS 14 -4.938 -9.055 -11.310 95 H GLY 15 HN GLY 15 -7.226 -6.350 -13.602 96 1HA GLY 15 HAR GLY 15 -8.056 -5.890 -15.844 97 2HA GLY 15 HAS GLY 15 -7.717 -7.588 -16.274 98 H GLN 16 HN GLN 16 -8.717 -8.537 -13.633 99 HA GLN 16 HA GLN 16 -11.327 -9.198 -14.547 100 1HB GLN 16 HBS GLN 16 -9.599 -10.237 -12.667 101 2HB GLN 16 HBR GLN 16 -10.935 -9.580 -11.679 102 1HG GLN 16 HGS GLN 16 -11.395 -11.883 -12.187 103 2HG GLN 16 HGR GLN 16 -12.539 -10.846 -13.086 104 1HE2 GLN 16 HE2 GLN 16 -11.812 -13.106 -15.683 105 2HE2 GLN 16 HE2 GLN 16 -12.915 -12.690 -14.414 106 H ALA 17 HN ALA 17 -13.347 -8.715 -13.706 107 HA ALA 17 HA ALA 17 -13.482 -6.360 -11.887 108 1HB ALA 17 HMB ALA 17 -14.360 -5.972 -14.243 109 2HB ALA 17 HMB ALA 17 -15.649 -7.135 -13.844 110 3HB ALA 17 HMB ALA 17 -15.479 -5.635 -12.897 111 H VAL 18 HN VAL 18 -14.791 -6.552 -10.144 112 HA VAL 18 HA VAL 18 -15.211 -9.376 -9.444 113 HB VAL 18 HB VAL 18 -15.064 -7.066 -7.517 114 1HG1 VAL 18 HMG VAL 18 -15.108 -9.968 -7.299 115 2HG1 VAL 18 HMG VAL 18 -13.711 -9.245 -6.465 116 3HG1 VAL 18 HMG VAL 18 -15.361 -8.714 -6.061 117 1HG2 VAL 18 HMG VAL 18 -12.846 -8.273 -9.105 118 2HG2 VAL 18 HMG VAL 18 -13.086 -6.602 -8.542 119 3HG2 VAL 18 HMG VAL 18 -12.548 -7.857 -7.399 120 OH TYR 19 OH TYR 19 -16.927 -14.981 -10.895 121 H TYR 19 HN TYR 19 -17.015 -10.231 -8.655 122 HA TYR 19 HA TYR 19 -19.373 -8.434 -8.328 123 1HB TYR 19 HBS TYR 19 -20.681 -10.589 -8.880 124 2HB TYR 19 HBR TYR 19 -19.923 -9.672 -10.213 125 HD1 TYR 19 HD2 TYR 19 -19.431 -12.634 -8.001 126 HD2 TYR 19 HD1 TYR 19 -18.448 -10.782 -11.701 127 HE1 TYR 19 HE2 TYR 19 -18.219 -14.657 -8.682 128 HE2 TYR 19 HE1 TYR 19 -17.257 -12.812 -12.407 129 HH TYR 19 HH TYR 19 -16.204 -14.623 -11.625 130 H ALA 20 HN ALA 20 -17.658 -11.349 -7.249 131 HA ALA 20 HA ALA 20 -19.169 -11.806 -4.846 132 1HB ALA 20 HMB ALA 20 -17.447 -13.318 -6.004 133 2HB ALA 20 HMB ALA 20 -16.219 -12.322 -5.182 134 3HB ALA 20 HMB ALA 20 -17.425 -13.219 -4.224 135 H ALA 21 HN ALA 21 -17.046 -9.328 -5.905 136 HA ALA 21 HA ALA 21 -16.449 -7.340 -4.925 137 1HB ALA 21 HMB ALA 21 -18.779 -7.529 -3.881 138 2HB ALA 21 HMB ALA 21 -17.944 -8.139 -2.430 139 3HB ALA 21 HMB ALA 21 -17.573 -6.511 -3.053 140 H GLU 22 HN GLU 22 -14.323 -7.818 -4.843 141 HA GLU 22 HA GLU 22 -13.332 -8.526 -2.127 142 1HB GLU 22 HBR GLU 22 -12.825 -9.982 -4.392 143 2HB GLU 22 HBS GLU 22 -11.627 -8.812 -4.504 144 1HG GLU 22 HGR GLU 22 -10.297 -10.163 -3.212 145 2HG GLU 22 HGS GLU 22 -11.269 -9.424 -1.911 146 H LYS 23 HN LYS 23 -14.279 -6.047 -3.409 147 HA LYS 23 HA LYS 23 -11.951 -4.723 -4.518 148 1HB LYS 23 HBR LYS 23 -13.499 -2.911 -5.043 149 2HB LYS 23 HBS LYS 23 -14.138 -4.494 -5.572 150 1HG LYS 23 HGR LYS 23 -16.053 -3.786 -4.606 151 2HG LYS 23 HGS LYS 23 -15.257 -4.279 -3.084 152 1HD LYS 23 HDS LYS 23 -15.066 -2.204 -2.340 153 2HD LYS 23 HDR LYS 23 -14.494 -1.611 -3.875 154 1HE LYS 23 HES LYS 23 -17.353 -2.273 -3.860 155 2HE LYS 23 HER LYS 23 -16.863 -0.958 -2.754 156 1HZ LYS 23 HZA LYS 23 -15.585 -0.600 -5.188 157 2HZ LYS 23 HZB LYS 23 -17.167 -0.851 -5.503 158 3HZ LYS 23 HZC LYS 23 -16.717 0.348 -4.490 159 H VAL 24 HN VAL 24 -10.651 -3.331 -3.566 160 HA VAL 24 HA VAL 24 -11.597 -1.830 -1.182 161 HB VAL 24 HB VAL 24 -9.230 -1.004 -1.083 162 1HG1 VAL 24 HMG VAL 24 -10.311 -3.076 0.175 163 2HG1 VAL 24 HMG VAL 24 -9.066 -3.961 -0.739 164 3HG1 VAL 24 HMG VAL 24 -8.594 -2.643 0.360 165 1HG2 VAL 24 HMG VAL 24 -9.003 -2.436 -3.529 166 2HG2 VAL 24 HMG VAL 24 -7.779 -1.461 -2.681 167 3HG2 VAL 24 HMG VAL 24 -7.927 -3.201 -2.334 168 H ILE 25 HN ILE 25 -10.564 0.520 -1.373 169 HA ILE 25 HA ILE 25 -10.480 1.488 -4.151 170 HB ILE 25 HB ILE 25 -11.927 3.448 -3.606 171 1HG1 ILE 25 HG1 ILE 25 -11.529 3.220 -1.114 172 2HG1 ILE 25 HG1 ILE 25 -13.192 3.639 -1.618 173 1HG2 ILE 25 HMG ILE 25 -12.910 0.693 -3.840 174 2HG2 ILE 25 HMG ILE 25 -14.105 1.849 -3.196 175 3HG2 ILE 25 HMG ILE 25 -13.326 2.156 -4.771 176 1HD1 ILE 25 HMD ILE 25 -13.824 1.248 -1.328 177 2HD1 ILE 25 HMD ILE 25 -12.188 0.932 -0.691 178 3HD1 ILE 25 HMD ILE 25 -13.286 2.037 0.179 179 H GLY 26 HN GLY 26 -9.318 3.403 -4.405 180 1HA GLY 26 HAR GLY 26 -8.524 5.101 -2.303 181 2HA GLY 26 HAS GLY 26 -7.160 3.998 -2.631 182 H ALA 27 HN ALA 27 -7.775 6.966 -3.134 183 HA ALA 27 HA ALA 27 -7.180 8.559 -4.666 184 1HB ALA 27 HMB ALA 27 -5.442 6.243 -5.050 185 2HB ALA 27 HMB ALA 27 -5.591 7.255 -6.510 186 3HB ALA 27 HMB ALA 27 -5.056 7.982 -4.973 187 H GLY 28 HN GLY 28 -9.495 6.619 -5.201 188 1HA GLY 28 HAS GLY 28 -11.134 6.932 -6.937 189 2HA GLY 28 HAR GLY 28 -9.812 7.186 -8.107 190 H LYS 29 HN LYS 29 -8.205 4.967 -7.050 191 HA LYS 29 HA LYS 29 -8.992 3.092 -8.977 192 1HB LYS 29 HBR LYS 29 -6.936 3.240 -6.857 193 2HB LYS 29 HBS LYS 29 -7.420 1.588 -7.335 194 1HG LYS 29 HGR LYS 29 -6.924 2.154 -9.701 195 2HG LYS 29 HGS LYS 29 -6.374 3.772 -9.179 196 1HD LYS 29 HDS LYS 29 -4.354 2.952 -8.960 197 2HD LYS 29 HDR LYS 29 -4.946 2.113 -7.552 198 1HE LYS 29 HES LYS 29 -3.714 0.674 -9.168 199 2HE LYS 29 HER LYS 29 -5.359 0.123 -8.743 200 1HZ LYS 29 HZC LYS 29 -5.420 1.811 -10.981 201 2HZ LYS 29 HZA LYS 29 -4.369 0.590 -11.247 202 3HZ LYS 29 HZB LYS 29 -5.918 0.261 -10.847 203 H SER 30 HN SER 30 -9.392 0.768 -8.615 204 HA SER 30 HA SER 30 -10.536 0.061 -6.009 205 1HB SER 30 HBR SER 30 -12.059 -1.185 -8.180 206 2HB SER 30 HBS SER 30 -12.598 -0.467 -6.635 207 HG SER 30 HG SER 30 -13.324 1.132 -7.631 208 CH2 TRP 31 CH2 TRP 31 -3.263 0.902 -5.079 209 H TRP 31 HN TRP 31 -9.745 -1.791 -5.328 210 HA TRP 31 HA TRP 31 -8.062 -3.304 -7.264 211 1HB TRP 31 HBS TRP 31 -7.228 -3.198 -4.420 212 2HB TRP 31 HBR TRP 31 -6.261 -3.273 -5.919 213 HD1 TRP 31 HD1 TRP 31 -8.692 -0.430 -4.799 214 HE1 TRP 31 HE1 TRP 31 -7.345 1.753 -4.641 215 HE3 TRP 31 HE3 TRP 31 -4.039 -2.383 -5.419 216 HZ2 TRP 31 HZ2 TRP 31 -4.647 2.512 -4.742 217 HZ3 TRP 31 HZ3 TRP 31 -2.110 -0.878 -5.293 218 HH2 TRP 31 HH2 TRP 31 -2.399 1.530 -5.034 219 H HIS 32 HN ZHI 32 -7.631 -5.488 -6.763 220 HA HIS 32 HA ZHI 32 -9.497 -6.887 -4.953 221 1HB HIS 32 HBS ZHI 32 -7.158 -7.910 -6.622 222 2HB HIS 32 HBR ZHI 32 -8.090 -8.911 -5.471 223 HD2 HIS 32 HD2 ZHI 32 -10.971 -8.891 -6.182 224 HE1 HIS 32 HE1 ZHI 32 -9.950 -9.055 -10.264 225 HE2 HIS 32 HE2 ZHI 32 -11.730 -9.577 -8.560 226 H LYS 33 HN LYS 33 -8.836 -7.826 -3.037 227 HA LYS 33 HA LYS 33 -6.813 -6.793 -1.468 228 1HB LYS 33 HBS LYS 33 -6.980 -8.763 -0.078 229 2HB LYS 33 HBR LYS 33 -8.602 -8.245 -0.621 230 1HG LYS 33 HGR LYS 33 -8.077 -10.051 -2.544 231 2HG LYS 33 HGS LYS 33 -7.064 -10.734 -1.239 232 1HD LYS 33 HDS LYS 33 -9.953 -10.008 -0.809 233 2HD LYS 33 HDR LYS 33 -9.478 -11.531 -1.509 234 1HE LYS 33 HES LYS 33 -8.139 -12.079 0.451 235 2HE LYS 33 HER LYS 33 -8.587 -10.508 1.175 236 1HZ LYS 33 HZA LYS 33 -10.953 -11.529 0.597 237 2HZ LYS 33 HZB LYS 33 -10.138 -12.907 0.918 238 3HZ LYS 33 HZC LYS 33 -10.217 -11.725 2.041 239 H SER 34 HN SER 34 -6.511 -8.892 -4.169 240 HA SER 34 HA SER 34 -3.700 -9.493 -3.425 241 1HB SER 34 HBR SER 34 -5.590 -11.301 -3.817 242 2HB SER 34 HBS SER 34 -5.158 -11.027 -5.529 243 HG SER 34 HG SER 34 -3.223 -11.780 -5.345 244 H CYS 35 HN CYS 35 -4.956 -7.116 -4.902 245 HA CYS 35 HA CYS 35 -2.709 -7.081 -6.805 246 1HB CYS 35 HBS CYS 35 -5.430 -5.898 -7.419 247 2HB CYS 35 HBR CYS 35 -3.935 -5.643 -8.365 248 H PHE 36 HN PHE 36 -3.013 -6.352 -4.046 249 HA PHE 36 HA PHE 36 -3.058 -3.380 -4.172 250 1HB PHE 36 HBR PHE 36 -5.028 -4.452 -3.010 251 2HB PHE 36 HBS PHE 36 -3.885 -5.126 -1.812 252 HD1 PHE 36 HD2 PHE 36 -2.201 -3.128 -0.828 253 HD2 PHE 36 HD1 PHE 36 -6.103 -2.613 -2.452 254 HE1 PHE 36 HE2 PHE 36 -2.600 -1.260 0.745 255 HE2 PHE 36 HE1 PHE 36 -6.519 -0.743 -0.916 256 HZ PHE 36 HZ PHE 36 -4.827 -0.165 0.786 257 NH1 ARG 37 NH1 ARG 37 3.634 -6.573 -7.367 258 NH2 ARG 37 NH2 ARG 37 4.108 -4.623 -8.485 259 H ARG 37 HN ARG 37 -0.957 -2.865 -4.215 260 HA ARG 37 HA ARG 37 0.858 -4.175 -2.244 261 1HB ARG 37 HBS ARG 37 1.161 -5.054 -4.512 262 2HB ARG 37 HBR ARG 37 1.413 -3.395 -5.126 263 1HG ARG 37 HGS ARG 37 3.512 -3.210 -4.149 264 2HG ARG 37 HGR ARG 37 3.185 -4.499 -2.955 265 1HD ARG 37 HDS ARG 37 4.596 -5.554 -4.412 266 2HD ARG 37 HDR ARG 37 2.993 -6.015 -5.052 267 HE ARG 37 HE ARG 37 4.389 -3.676 -6.210 268 1HH1 ARG 37 HH1 ARG 37 3.501 -7.074 -6.512 269 2HH1 ARG 37 HH1 ARG 37 3.562 -7.049 -8.242 270 1HH2 ARG 37 HH2 ARG 37 4.332 -3.649 -8.477 271 2HH2 ARG 37 HH2 ARG 37 4.032 -5.112 -9.355 272 H CYS 38 HN CYS 38 1.803 -2.838 -0.909 273 HA CYS 38 HA CYS 38 2.155 -0.026 -1.187 274 1HB CYS 38 HBS CYS 38 2.423 -1.442 0.893 275 2HB CYS 38 HBR CYS 38 4.025 -1.907 0.249 276 H ALA 39 HN ALA 39 2.958 0.778 -2.992 277 HA ALA 39 HA ALA 39 5.207 -0.156 -4.417 278 1HB ALA 39 HMB ALA 39 3.390 1.886 -4.677 279 2HB ALA 39 HMB ALA 39 4.906 2.759 -4.334 280 3HB ALA 39 HMB ALA 39 4.823 1.621 -5.703 281 H LYS 40 HN LYS 40 5.003 1.225 -1.301 282 HA LYS 40 HA LYS 40 7.447 2.845 -1.404 283 1HB LYS 40 HBR LYS 40 5.212 2.790 0.263 284 2HB LYS 40 HBS LYS 40 6.521 2.086 1.255 285 1HG LYS 40 HGR LYS 40 6.742 4.736 -0.220 286 2HG LYS 40 HGS LYS 40 6.249 4.576 1.490 287 1HD LYS 40 HDS LYS 40 8.314 4.025 2.212 288 2HD LYS 40 HDR LYS 40 8.738 3.207 0.734 289 1HE LYS 40 HES LYS 40 9.623 5.028 -0.227 290 2HE LYS 40 HER LYS 40 8.377 6.106 0.462 291 1HZ LYS 40 HZB LYS 40 10.106 5.021 2.426 292 2HZ LYS 40 HZC LYS 40 10.925 5.887 1.311 293 3HZ LYS 40 HZA LYS 40 9.701 6.578 2.143 294 H CYS 41 HN CYS 41 6.441 0.118 0.701 295 HA CYS 41 HA CYS 41 9.314 -0.360 1.189 296 1HB CYS 41 HBS CYS 41 8.658 -1.691 3.077 297 2HB CYS 41 HBR CYS 41 7.936 -0.062 3.136 298 H GLY 42 HN GLY 42 6.651 -1.667 -0.558 299 1HA GLY 42 HAR GLY 42 6.993 -3.034 -2.456 300 2HA GLY 42 HAS GLY 42 8.552 -3.574 -1.776 301 H LYS 43 HN LYS 43 5.830 -3.467 0.362 302 HA LYS 43 HA LYS 43 5.548 -6.431 0.234 303 1HB LYS 43 HBS LYS 43 5.377 -4.454 2.415 304 2HB LYS 43 HBR LYS 43 4.027 -5.623 2.361 305 1HG LYS 43 HGR LYS 43 5.404 -6.925 3.590 306 2HG LYS 43 HGS LYS 43 6.184 -7.277 2.021 307 1HD LYS 43 HDS LYS 43 7.319 -4.875 2.958 308 2HD LYS 43 HDR LYS 43 7.213 -5.927 4.342 309 1HE LYS 43 HES LYS 43 8.154 -7.575 2.293 310 2HE LYS 43 HER LYS 43 9.021 -6.023 2.121 311 1HZ LYS 43 HZA LYS 43 9.304 -6.287 4.639 312 2HZ LYS 43 HZB LYS 43 9.005 -7.869 4.372 313 3HZ LYS 43 HZC LYS 43 10.271 -7.142 3.639 314 H SER 44 HN SER 44 3.781 -7.259 -0.604 315 HA SER 44 HA SER 44 1.467 -5.586 -1.307 316 1HB SER 44 HBR SER 44 0.571 -7.479 -2.380 317 2HB SER 44 HBS SER 44 2.316 -7.461 -2.766 318 HG SER 44 HG SER 44 1.134 -9.521 -2.142 319 H LEU 45 HN LEU 45 -0.240 -5.311 -0.085 320 HA LEU 45 HA LEU 45 -0.982 -7.224 1.934 321 1HB LEU 45 HBR LEU 45 -0.989 -5.416 3.758 322 2HB LEU 45 HBS LEU 45 0.543 -6.242 3.356 323 HG LEU 45 HG LEU 45 1.200 -4.246 2.018 324 1HD1 LEU 45 HMD LEU 45 -1.185 -3.432 1.721 325 2HD1 LEU 45 HMD LEU 45 -1.110 -2.874 3.412 326 3HD1 LEU 45 HMD LEU 45 0.010 -2.202 2.201 327 1HD2 LEU 45 HMD LEU 45 1.161 -4.709 4.790 328 2HD2 LEU 45 HMD LEU 45 2.242 -3.617 3.889 329 3HD2 LEU 45 HMD LEU 45 0.728 -2.992 4.591 330 H GLU 46 HN GLU 46 -2.824 -5.901 3.338 331 HA GLU 46 HA GLU 46 -4.156 -3.815 1.961 332 1HB GLU 46 HBS GLU 46 -6.273 -5.134 1.675 333 2HB GLU 46 HBR GLU 46 -5.139 -5.185 0.440 334 1HG GLU 46 HGS GLU 46 -5.247 -7.447 0.560 335 2HG GLU 46 HGR GLU 46 -4.472 -7.401 2.166 336 H SER 47 HN SER 47 -3.590 -3.224 4.177 337 HA SER 47 HA SER 47 -5.086 -4.619 6.320 338 1HB SER 47 HBS SER 47 -3.173 -2.480 7.026 339 2HB SER 47 HBR SER 47 -3.442 -4.091 7.753 340 HG SER 47 HG SER 47 -1.855 -3.177 5.544 341 H THR 48 HN THR 48 -5.100 -2.570 8.188 342 HA THR 48 HA THR 48 -7.654 -1.539 7.528 343 HB THR 48 HB THR 48 -6.918 -2.146 9.852 344 HG1 THR 48 HG1 THR 48 -7.582 0.449 9.396 345 1HG2 THR 48 HMG THR 48 -4.667 -1.039 9.757 346 2HG2 THR 48 HMG THR 48 -5.501 0.524 9.953 347 3HG2 THR 48 HMG THR 48 -5.620 -0.714 11.228 348 H THR 49 HN THR 49 -4.508 -0.344 6.918 349 HA THR 49 HA THR 49 -5.647 2.292 6.125 350 HB THR 49 HB THR 49 -2.838 2.086 7.262 351 HG1 THR 49 HG1 THR 49 -3.441 2.134 9.072 352 1HG2 THR 49 HMG THR 49 -3.925 4.210 6.266 353 2HG2 THR 49 HMG THR 49 -4.849 4.262 7.790 354 3HG2 THR 49 HMG THR 49 -3.069 4.332 7.825 355 H LEU 50 HN LEU 50 -5.026 3.098 4.242 356 HA LEU 50 HA LEU 50 -2.417 2.318 3.166 357 1HB LEU 50 HBS LEU 50 -3.104 1.676 1.068 358 2HB LEU 50 HBR LEU 50 -4.303 0.900 2.138 359 HG LEU 50 HG LEU 50 -5.236 3.491 1.234 360 1HD1 LEU 50 HMD LEU 50 -3.952 1.702 -0.742 361 2HD1 LEU 50 HMD LEU 50 -5.607 2.226 -1.142 362 3HD1 LEU 50 HMD LEU 50 -4.339 3.439 -0.837 363 1HD2 LEU 50 HMD LEU 50 -6.132 0.857 1.842 364 2HD2 LEU 50 HMD LEU 50 -7.105 2.320 1.543 365 3HD2 LEU 50 HMD LEU 50 -6.672 1.246 0.189 366 H ALA 51 HN ALA 51 -1.865 3.847 1.304 367 HA ALA 51 HA ALA 51 -2.814 6.566 2.007 368 1HB ALA 51 HMB ALA 51 -0.055 5.469 2.359 369 2HB ALA 51 HMB ALA 51 -0.252 7.149 1.797 370 3HB ALA 51 HMB ALA 51 -0.969 6.638 3.346 371 H ASP 52 HN ASP 52 -3.899 6.087 -0.049 372 HA ASP 52 HA ASP 52 -2.399 5.656 -2.415 373 1HB ASP 52 HBR ASP 52 -4.405 5.908 -3.614 374 2HB ASP 52 HBS ASP 52 -4.774 5.052 -2.090 375 H LYS 53 HN LYS 53 -1.982 6.999 -4.169 376 HA LYS 53 HA LYS 53 -2.728 9.653 -4.415 377 1HB LYS 53 HBR LYS 53 -0.998 9.715 -2.379 378 2HB LYS 53 HBS LYS 53 0.176 9.757 -3.726 379 1HG LYS 53 HGR LYS 53 -0.185 11.943 -3.991 380 2HG LYS 53 HGS LYS 53 -1.919 11.630 -4.297 381 1HD LYS 53 HDS LYS 53 -1.830 11.405 -1.598 382 2HD LYS 53 HDR LYS 53 -0.543 12.549 -1.858 383 1HE LYS 53 HES LYS 53 -2.894 13.218 -3.430 384 2HE LYS 53 HER LYS 53 -3.220 13.128 -1.676 385 1HZ LYS 53 HZB LYS 53 -1.248 14.573 -1.413 386 2HZ LYS 53 HZC LYS 53 -1.214 14.787 -3.031 387 3HZ LYS 53 HZA LYS 53 -2.505 15.290 -2.168 388 H ASP 54 HN ASP 54 -2.235 10.393 -6.400 389 HA ASP 54 HA ASP 54 -1.693 10.234 -8.597 390 1HB ASP 54 HBS ASP 54 0.577 10.362 -9.059 391 2HB ASP 54 HBR ASP 54 0.359 11.055 -7.426 392 H GLY 55 HN GLY 55 -2.725 7.783 -7.259 393 1HA GLY 55 HAR GLY 55 -3.658 6.126 -8.737 394 2HA GLY 55 HAS GLY 55 -2.080 6.001 -9.557 395 H GLU 56 HN GLU 56 -0.555 6.025 -7.054 396 HA GLU 56 HA GLU 56 -1.011 3.157 -6.332 397 1HB GLU 56 HBR GLU 56 1.313 2.974 -6.088 398 2HB GLU 56 HBS GLU 56 0.971 3.670 -7.576 399 1HG GLU 56 HGS GLU 56 1.266 5.831 -5.763 400 2HG GLU 56 HGR GLU 56 2.716 4.806 -5.590 401 H ILE 57 HN ILE 57 0.562 2.994 -4.143 402 HA ILE 57 HA ILE 57 -0.800 4.699 -2.133 403 HB ILE 57 HB ILE 57 -1.834 2.676 -1.136 404 1HG1 ILE 57 HG1 ILE 57 -0.705 1.257 -3.580 405 2HG1 ILE 57 HG1 ILE 57 -0.208 1.030 -1.879 406 1HG2 ILE 57 HMG ILE 57 -3.179 3.998 -2.672 407 2HG2 ILE 57 HMG ILE 57 -2.585 3.029 -4.047 408 3HG2 ILE 57 HMG ILE 57 -3.592 2.267 -2.789 409 1HD1 ILE 57 HMD ILE 57 -3.078 0.573 -2.457 410 2HD1 ILE 57 HMD ILE 57 -1.936 -0.588 -3.183 411 3HD1 ILE 57 HMD ILE 57 -1.947 -0.334 -1.418 412 OH TYR 58 OH TYR 58 3.739 8.298 -2.367 413 H TYR 58 HN TYR 58 -0.203 4.070 0.087 414 HA TYR 58 HA TYR 58 2.083 2.236 0.295 415 1HB TYR 58 HBS TYR 58 2.191 4.522 2.206 416 2HB TYR 58 HBR TYR 58 3.505 3.564 1.470 417 HD1 TYR 58 HD1 TYR 58 1.070 6.317 0.723 418 HD2 TYR 58 HD2 TYR 58 4.699 4.392 -0.377 419 HE1 TYR 58 HE1 TYR 58 1.563 8.151 -0.837 420 HE2 TYR 58 HE2 TYR 58 5.236 6.249 -1.888 421 HH TYR 58 HH TYR 58 4.614 8.769 -1.921 422 H CYS 59 HN CYS 59 2.384 1.662 2.692 423 HA CYS 59 HA CYS 59 -0.304 0.605 3.099 424 1HB CYS 59 HBR CYS 59 0.641 -1.407 3.743 425 2HB CYS 59 HBS CYS 59 1.528 -0.813 2.319 426 H LYS 60 HN LYS 60 -1.071 -0.166 5.134 427 HA LYS 60 HA LYS 60 -0.805 1.657 7.365 428 1HB LYS 60 HBS LYS 60 -2.823 0.279 7.023 429 2HB LYS 60 HBR LYS 60 -1.848 -1.194 7.282 430 1HG LYS 60 HGR LYS 60 -1.752 0.879 9.426 431 2HG LYS 60 HGS LYS 60 -3.289 -0.009 9.229 432 1HD LYS 60 HDS LYS 60 -2.388 -2.028 9.791 433 2HD LYS 60 HDR LYS 60 -0.786 -1.586 9.267 434 1HE LYS 60 HES LYS 60 -1.216 0.166 11.346 435 2HE LYS 60 HER LYS 60 -2.012 -1.341 11.881 436 1HZ LYS 60 HZC LYS 60 0.712 -1.301 10.801 437 2HZ LYS 60 HZA LYS 60 0.403 -1.108 12.393 438 3HZ LYS 60 HZB LYS 60 -0.023 -2.494 11.640 439 H GLY 61 HN GLY 61 0.815 -1.229 6.225 440 1HA GLY 61 HAR GLY 61 2.320 -1.884 8.514 441 2HA GLY 61 HAS GLY 61 2.795 -2.206 6.825 442 H CYS 62 HN CYS 62 2.393 0.959 6.643 443 HA CYS 62 HA CYS 62 5.248 1.442 7.195 444 1HB CYS 62 HBS CYS 62 3.345 1.989 5.012 445 2HB CYS 62 HBR CYS 62 4.417 3.359 5.416 446 OH TYR 63 OH TYR 63 -1.540 8.106 12.594 447 H TYR 63 HN TYR 63 2.092 3.102 7.218 448 HA TYR 63 HA TYR 63 2.842 5.317 8.854 449 1HB TYR 63 HBS TYR 63 0.717 5.256 7.669 450 2HB TYR 63 HBR TYR 63 0.199 3.831 8.613 451 HD1 TYR 63 HD1 TYR 63 0.838 7.487 8.779 452 HD2 TYR 63 HD2 TYR 63 -0.548 4.070 10.899 453 HE1 TYR 63 HE1 TYR 63 -0.134 8.953 10.495 454 HE2 TYR 63 HE2 TYR 63 -1.541 5.523 12.608 455 HH TYR 63 HH TYR 63 -0.945 9.017 12.597 456 H ALA 64 HN ALA 64 2.548 1.936 9.450 457 HA ALA 64 HA ALA 64 2.680 2.313 12.371 458 1HB ALA 64 HMB ALA 64 2.440 -0.034 10.511 459 2HB ALA 64 HMB ALA 64 2.985 -0.261 12.192 460 3HB ALA 64 HMB ALA 64 1.392 0.468 11.863 461 H LYS 65 HN LYS 65 4.607 0.369 10.059 462 HA LYS 65 HA LYS 65 6.643 -0.105 11.877 463 1HB LYS 65 HBR LYS 65 6.676 -0.145 8.848 464 2HB LYS 65 HBS LYS 65 8.052 -0.679 9.853 465 1HG LYS 65 HGR LYS 65 6.583 -2.372 10.922 466 2HG LYS 65 HGS LYS 65 5.248 -1.865 9.846 467 1HD LYS 65 HDS LYS 65 6.203 -3.837 8.946 468 2HD LYS 65 HDR LYS 65 6.540 -2.483 7.903 469 1HE LYS 65 HES LYS 65 8.484 -3.896 8.063 470 2HE LYS 65 HER LYS 65 8.796 -2.297 8.794 471 1HZ LYS 65 HZC LYS 65 7.827 -4.330 10.578 472 2HZ LYS 65 HZA LYS 65 9.331 -4.580 9.991 473 3HZ LYS 65 HZB LYS 65 8.989 -3.206 10.805 474 H ASN 66 HN ASN 66 6.047 2.731 10.033 475 HA ASN 66 HA ASN 66 8.603 3.820 9.872 476 1HB ASN 66 HBS ASN 66 6.660 4.739 8.742 477 2HB ASN 66 HBR ASN 66 6.019 5.317 10.307 478 1HD2 ASN 66 HD2 ASN 66 8.421 7.668 8.187 479 2HD2 ASN 66 HD2 ASN 66 7.511 6.327 7.577 480 H PHE 67 HN PHE 67 6.247 4.138 12.532 481 HA PHE 67 HA PHE 67 6.531 4.471 14.767 482 1HB PHE 67 HBS PHE 67 8.477 2.633 14.059 483 2HB PHE 67 HBR PHE 67 9.422 3.901 14.893 484 HD1 PHE 67 HD2 PHE 67 6.072 2.187 15.462 485 HD2 PHE 67 HD1 PHE 67 9.760 3.616 17.048 486 HE1 PHE 67 HE2 PHE 67 5.431 1.343 17.697 487 HE2 PHE 67 HE1 PHE 67 9.150 2.784 19.274 488 HZ PHE 67 HZ PHE 67 7.013 1.593 19.589 489 H GLY 68 HN GLY 68 9.855 5.279 13.763 490 1HA GLY 68 HAR GLY 68 10.083 7.952 13.709 491 2HA GLY 68 HAS GLY 68 9.732 7.698 15.442 492 HA PRO 69 HA PRO 69 13.651 5.113 14.375 493 1HB PRO 69 HBS PRO 69 14.913 5.812 12.102 494 2HB PRO 69 HBR PRO 69 14.008 4.457 12.301 495 1HG PRO 69 HGS PRO 69 13.380 6.804 10.924 496 2HG PRO 69 HGR PRO 69 12.678 5.298 10.769 497 1HD PRO 69 HDS PRO 69 11.557 7.395 12.005 498 2HD PRO 69 HDR PRO 69 11.066 5.824 12.163 499 H LYS 70 HN LYS 70 13.825 8.395 13.335 500 HA LYS 70 HA LYS 70 15.272 10.103 13.850 501 1HB LYS 70 HBS LYS 70 15.559 8.339 16.198 502 2HB LYS 70 HBR LYS 70 17.004 9.318 15.817 503 1HG LYS 70 HGR LYS 70 16.058 11.164 16.655 504 2HG LYS 70 HGS LYS 70 14.591 10.932 15.662 505 1HD LYS 70 HDS LYS 70 14.034 11.013 18.009 506 2HD LYS 70 HDR LYS 70 13.621 9.492 17.268 507 1HE LYS 70 HES LYS 70 16.213 9.118 18.260 508 2HE LYS 70 HER LYS 70 15.311 10.011 19.518 509 1HZ LYS 70 HZA LYS 70 13.601 8.330 19.358 510 2HZ LYS 70 HZB LYS 70 14.458 7.504 18.241 511 3HZ LYS 70 HZC LYS 70 15.034 7.660 19.762 512 H GLY 71 HN GLY 71 17.221 10.701 13.066 513 1HA GLY 71 HAR GLY 71 19.616 9.570 12.573 514 2HA GLY 71 HAS GLY 71 18.563 8.602 11.505 515 H PHE 72 HN PHE 72 20.402 9.908 10.204 516 HA PHE 72 HA PHE 72 19.088 12.273 8.995 517 1HB PHE 72 HBS PHE 72 20.816 12.876 10.888 518 2HB PHE 72 HBR PHE 72 22.030 12.431 9.654 519 HD1 PHE 72 HD2 PHE 72 18.733 14.142 9.022 520 HD2 PHE 72 HD1 PHE 72 22.984 14.410 9.146 521 HE1 PHE 72 HE2 PHE 72 18.614 16.402 8.023 522 HE2 PHE 72 HE1 PHE 72 22.893 16.654 8.159 523 HZ PHE 72 HZ PHE 72 20.706 17.678 7.652 524 H GLY 73 HN GLY 73 21.909 10.078 8.947 525 1HA GLY 73 HAR GLY 73 22.296 8.599 7.025 526 2HA GLY 73 HAS GLY 73 21.589 9.862 5.982 527 H PHE 74 HN PHE 74 24.338 8.472 6.329 528 HA PHE 74 HA PHE 74 25.901 10.992 6.060 529 1HB PHE 74 HBR PHE 74 26.741 9.463 7.917 530 2HB PHE 74 HBS PHE 74 27.140 8.275 6.642 531 HD1 PHE 74 HD2 PHE 74 27.712 11.987 7.252 532 HD2 PHE 74 HD1 PHE 74 29.240 8.215 5.991 533 HE1 PHE 74 HE2 PHE 74 29.896 13.042 6.765 534 HE2 PHE 74 HE1 PHE 74 31.415 9.237 5.497 535 HZ PHE 74 HZ PHE 74 31.728 11.661 5.826 536 H GLY 75 HN GLY 75 24.133 9.469 4.195 537 1HA GLY 75 HAR GLY 75 25.711 8.164 2.244 538 2HA GLY 75 HAS GLY 75 24.105 8.890 1.969 539 H GLN 76 HN GLN 76 27.586 9.581 2.156 540 HA GLN 76 HA GLN 76 28.927 10.882 0.870 541 1HB GLN 76 HBS GLN 76 26.618 11.423 -0.984 542 2HB GLN 76 HBR GLN 76 28.365 11.323 -1.340 543 1HG GLN 76 HGS GLN 76 26.537 9.027 -0.582 544 2HG GLN 76 HGR GLN 76 27.188 9.379 -2.208 545 1HE2 GLN 76 HE2 GLN 76 30.625 8.670 -1.002 546 2HE2 GLN 76 HE2 GLN 76 29.784 10.040 -1.648 547 H GLY 77 HN GLY 77 29.657 12.876 1.022 548 1HA GLY 77 HAS GLY 77 29.052 15.371 1.011 549 2HA GLY 77 HAR GLY 77 27.772 14.892 2.157 550 H ALA 78 HN ALA 78 30.442 16.496 2.214 551 HA ALA 78 HA ALA 78 32.025 15.300 4.321 552 1HB ALA 78 HMB ALA 78 32.905 17.058 2.879 553 2HB ALA 78 HMB ALA 78 31.666 18.191 3.477 554 3HB ALA 78 HMB ALA 78 32.910 17.563 4.589 555 H GLY 79 HN GLY 79 30.736 14.572 5.936 556 1HA GLY 79 HAR GLY 79 29.607 16.729 7.655 557 2HA GLY 79 HAS GLY 79 28.745 15.177 7.477 558 H ALA 80 HN ALA 80 29.460 15.913 9.955 559 HA ALA 80 HA ALA 80 31.830 14.250 10.641 560 1HB ALA 80 HMB ALA 80 30.534 16.558 11.845 561 2HB ALA 80 HMB ALA 80 30.688 15.202 12.991 562 3HB ALA 80 HMB ALA 80 32.132 15.837 12.163 563 H LEU 81 HN LEU 81 30.949 13.425 13.144 564 HA LEU 81 HA LEU 81 28.362 12.062 12.724 565 1HB LEU 81 HBR LEU 81 30.984 10.818 12.790 566 2HB LEU 81 HBS LEU 81 29.949 10.227 14.122 567 HG LEU 81 HG LEU 81 29.170 10.191 11.194 568 1HD1 LEU 81 HMD LEU 81 31.151 8.681 12.200 569 2HD1 LEU 81 HMD LEU 81 29.756 7.701 12.718 570 3HD1 LEU 81 HMD LEU 81 29.990 8.078 10.992 571 1HD2 LEU 81 HMD LEU 81 27.683 10.029 13.548 572 2HD2 LEU 81 HMD LEU 81 27.174 9.502 11.924 573 3HD2 LEU 81 HMD LEU 81 27.908 8.333 13.050 574 H ILE 82 HN ILE 82 30.644 11.407 15.308 575 HA ILE 82 HA ILE 82 28.967 12.972 17.200 576 HB ILE 82 HB ILE 82 29.581 9.979 17.323 577 1HG1 ILE 82 HG1 ILE 82 27.770 10.704 15.781 578 2HG1 ILE 82 HG1 ILE 82 27.210 9.644 17.105 579 1HG2 ILE 82 HMG ILE 82 29.083 11.829 19.469 580 2HG2 ILE 82 HMG ILE 82 27.749 10.651 19.346 581 3HG2 ILE 82 HMG ILE 82 29.429 10.080 19.526 582 1HD1 ILE 82 HMD ILE 82 26.538 11.805 18.310 583 2HD1 ILE 82 HMD ILE 82 26.757 12.604 16.731 584 3HD1 ILE 82 HMD ILE 82 25.557 11.296 16.910 585 H HIS 83 HN HIS 83 31.782 10.765 16.953 586 HA HIS 83 HA HIS 83 33.319 12.647 18.622 587 1HB HIS 83 HBS HIS 83 32.430 10.757 20.126 588 2HB HIS 83 HBR HIS 83 33.507 9.672 19.200 589 HD1 HIS 83 HD1 HIS 83 34.708 9.436 21.701 590 HD2 HIS 83 HD2 HIS 83 35.094 13.083 19.727 591 HE1 HIS 83 HE1 HIS 83 36.509 10.700 22.899 592 HE2 HIS 83 HE2 HIS 83 36.733 12.917 21.722 593 H SER 84 HN SER 84 33.902 9.318 17.480 594 HA SER 84 HA SER 84 36.456 10.265 16.391 595 1HB SER 84 HBS SER 84 35.777 8.097 17.911 596 2HB SER 84 HBR SER 84 35.893 7.382 16.277 597 HG SER 84 HG SER 84 37.815 9.227 17.431 598 H GLN 85 HN GLN 85 37.285 9.345 14.385 599 HA GLN 85 HA GLN 85 35.268 8.624 12.407 600 1HB GLN 85 HBR GLN 85 36.186 10.285 10.743 601 2HB GLN 85 HBS GLN 85 35.085 10.914 12.004 602 1HG GLN 85 HGS GLN 85 36.940 11.829 13.240 603 2HG GLN 85 HGR GLN 85 38.109 11.081 12.115 604 1HE2 GLN 85 HE2 GLN 85 38.315 13.992 10.301 605 2HE2 GLN 85 HE2 GLN 85 39.083 12.650 11.082 Start of MODEL 7 Raw file had 605 H/Q atoms Start of MODEL 7 1 1H MET 1 HNB MET 1 -22.089 -1.190 -16.769 2 2H MET 1 HNC MET 1 -23.459 -1.731 -17.476 3 3H MET 1 HN MET 1 -22.225 -2.762 -17.191 4 HA MET 1 HA MET 1 -20.826 -1.730 -18.733 5 1HB MET 1 HBR MET 1 -22.266 -2.027 -20.822 6 2HB MET 1 HBS MET 1 -22.108 -3.428 -19.724 7 1HG MET 1 HGS MET 1 -24.304 -2.799 -18.684 8 2HG MET 1 HGR MET 1 -24.449 -1.491 -19.883 9 1HE MET 1 HME MET 1 -25.290 -4.609 -18.822 10 2HE MET 1 HME MET 1 -26.673 -4.425 -19.930 11 3HE MET 1 HME MET 1 -25.518 -5.762 -20.161 12 H ALA 2 HN ALA 2 -23.672 0.023 -17.828 13 HA ALA 2 HA ALA 2 -22.605 2.420 -19.247 14 1HB ALA 2 HMB ALA 2 -24.877 1.764 -20.001 15 2HB ALA 2 HMB ALA 2 -25.455 1.962 -18.327 16 3HB ALA 2 HMB ALA 2 -24.814 3.364 -19.219 17 H GLN 3 HN GLN 3 -24.057 4.285 -17.783 18 HA GLN 3 HA GLN 3 -22.693 4.344 -15.217 19 1HB GLN 3 HBS GLN 3 -23.473 6.339 -16.757 20 2HB GLN 3 HBR GLN 3 -24.983 6.164 -15.817 21 1HG GLN 3 HGS GLN 3 -24.089 7.298 -14.139 22 2HG GLN 3 HGR GLN 3 -22.782 6.088 -14.002 23 1HE2 GLN 3 HE2 GLN 3 -20.506 8.612 -14.617 24 2HE2 GLN 3 HE2 GLN 3 -21.097 7.364 -13.572 25 H LYS 4 HN LYS 4 -24.237 5.049 -13.316 26 HA LYS 4 HA LYS 4 -25.613 4.238 -11.666 27 1HB LYS 4 HBR LYS 4 -27.476 4.483 -13.255 28 2HB LYS 4 HBS LYS 4 -27.113 2.866 -13.922 29 1HG LYS 4 HGR LYS 4 -28.110 1.785 -12.197 30 2HG LYS 4 HGS LYS 4 -27.524 2.961 -10.985 31 1HD LYS 4 HDS LYS 4 -29.461 3.981 -10.921 32 2HD LYS 4 HDR LYS 4 -29.384 4.294 -12.633 33 1HE LYS 4 HES LYS 4 -31.431 3.094 -11.940 34 2HE LYS 4 HER LYS 4 -30.457 2.252 -13.178 35 1HZ LYS 4 HZB LYS 4 -29.452 1.183 -11.039 36 2HZ LYS 4 HZC LYS 4 -30.916 1.544 -10.411 37 3HZ LYS 4 HZA LYS 4 -30.807 0.586 -11.730 38 H VAL 5 HN VAL 5 -24.292 2.967 -10.546 39 HA VAL 5 HA VAL 5 -23.884 0.176 -11.490 40 HB VAL 5 HB VAL 5 -21.945 1.475 -12.017 41 1HG1 VAL 5 HMG VAL 5 -21.931 2.334 -9.117 42 2HG1 VAL 5 HMG VAL 5 -20.542 2.516 -10.215 43 3HG1 VAL 5 HMG VAL 5 -22.071 3.358 -10.566 44 1HG2 VAL 5 HMG VAL 5 -21.787 -0.579 -9.875 45 2HG2 VAL 5 HMG VAL 5 -21.151 -0.589 -11.538 46 3HG2 VAL 5 HMG VAL 5 -20.300 0.319 -10.265 47 H GLY 6 HN GLY 6 -23.916 -1.418 -10.027 48 1HA GLY 6 HAS GLY 6 -25.337 -0.714 -7.551 49 2HA GLY 6 HAR GLY 6 -25.239 -2.322 -8.317 50 H GLY 7 HN GLY 7 -24.180 -3.737 -7.139 51 1HA GLY 7 HAS GLY 7 -22.635 -2.854 -4.849 52 2HA GLY 7 HAR GLY 7 -23.092 -4.530 -5.257 53 H SER 8 HN SER 8 -21.996 -4.267 -8.004 54 HA SER 8 HA SER 8 -19.601 -5.584 -7.447 55 1HB SER 8 HBS SER 8 -20.796 -6.017 -9.470 56 2HB SER 8 HBR SER 8 -20.562 -4.339 -10.038 57 HG SER 8 HG SER 8 -18.701 -4.740 -10.772 58 H ASP 9 HN ASP 9 -17.427 -5.093 -8.039 59 HA ASP 9 HA ASP 9 -16.710 -2.456 -8.837 60 1HB ASP 9 HBR ASP 9 -16.684 -2.963 -5.991 61 2HB ASP 9 HBS ASP 9 -15.059 -2.554 -6.612 62 H GLY 10 HN GLY 10 -14.993 -2.542 -10.059 63 1HA GLY 10 HAS GLY 10 -13.865 -5.262 -10.380 64 2HA GLY 10 HAR GLY 10 -14.101 -4.045 -11.662 65 H CYS 11 HN CYS 11 -11.729 -5.328 -11.535 66 HA CYS 11 HA CYS 11 -9.855 -3.499 -10.131 67 1HB CYS 11 HBS CYS 11 -10.183 -5.946 -9.408 68 2HB CYS 11 HBR CYS 11 -9.325 -6.359 -10.919 69 HA PRO 12 HA PRO 12 -8.455 -2.573 -14.273 70 1HB PRO 12 HBS PRO 12 -7.140 -0.437 -13.075 71 2HB PRO 12 HBR PRO 12 -8.309 -0.376 -14.225 72 1HG PRO 12 HGS PRO 12 -8.596 0.355 -11.683 73 2HG PRO 12 HGR PRO 12 -9.861 0.057 -12.730 74 1HD PRO 12 HDS PRO 12 -8.919 -1.546 -10.624 75 2HD PRO 12 HDR PRO 12 -10.388 -1.603 -11.383 76 NH1 ARG 13 NH1 ARG 13 -1.586 -5.645 -10.215 77 NH2 ARG 13 NH2 ARG 13 0.279 -4.365 -10.615 78 H ARG 13 HN ARG 13 -7.001 -3.532 -11.479 79 HA ARG 13 HA ARG 13 -4.291 -3.065 -12.313 80 1HB ARG 13 HBS ARG 13 -5.685 -3.797 -9.901 81 2HB ARG 13 HBR ARG 13 -4.318 -4.916 -10.172 82 1HG ARG 13 HGS ARG 13 -3.187 -2.455 -10.681 83 2HG ARG 13 HGR ARG 13 -4.333 -2.090 -9.360 84 1HD ARG 13 HDS ARG 13 -2.845 -2.880 -7.945 85 2HD ARG 13 HDR ARG 13 -3.119 -4.498 -8.648 86 HE ARG 13 HE ARG 13 -0.851 -2.707 -9.156 87 1HH1 ARG 13 HH1 ARG 13 -2.487 -5.764 -9.797 88 2HH1 ARG 13 HH1 ARG 13 -1.176 -6.393 -10.738 89 1HH2 ARG 13 HH2 ARG 13 0.788 -3.512 -10.500 90 2HH2 ARG 13 HH2 ARG 13 0.678 -5.120 -11.135 91 H CYS 14 HN CYS 14 -6.108 -6.078 -11.599 92 HA CYS 14 HA CYS 14 -3.983 -7.643 -12.944 93 1HB CYS 14 HBS CYS 14 -5.222 -9.613 -12.134 94 2HB CYS 14 HBR CYS 14 -4.619 -8.540 -10.840 95 H GLY 15 HN GLY 15 -7.205 -6.396 -13.334 96 1HA GLY 15 HAR GLY 15 -7.716 -5.957 -15.717 97 2HA GLY 15 HAS GLY 15 -7.308 -7.663 -16.042 98 H GLN 16 HN GLN 16 -8.586 -8.374 -13.370 99 HA GLN 16 HA GLN 16 -11.111 -9.061 -14.578 100 1HB GLN 16 HBR GLN 16 -9.507 -10.005 -12.353 101 2HB GLN 16 HBS GLN 16 -11.233 -9.864 -11.915 102 1HG GLN 16 HGS GLN 16 -10.711 -11.106 -14.539 103 2HG GLN 16 HGR GLN 16 -10.087 -12.019 -13.136 104 1HE2 GLN 16 HE2 GLN 16 -14.093 -11.663 -13.904 105 2HE2 GLN 16 HE2 GLN 16 -12.899 -10.788 -14.802 106 H ALA 17 HN ALA 17 -13.083 -9.064 -13.007 107 HA ALA 17 HA ALA 17 -13.194 -6.575 -11.410 108 1HB ALA 17 HMB ALA 17 -14.492 -6.732 -13.821 109 2HB ALA 17 HMB ALA 17 -15.745 -7.280 -12.679 110 3HB ALA 17 HMB ALA 17 -14.962 -5.696 -12.450 111 H VAL 18 HN VAL 18 -14.768 -6.671 -9.717 112 HA VAL 18 HA VAL 18 -14.912 -9.459 -8.723 113 HB VAL 18 HB VAL 18 -14.815 -6.945 -7.058 114 1HG1 VAL 18 HMG VAL 18 -14.389 -9.871 -6.500 115 2HG1 VAL 18 HMG VAL 18 -13.681 -8.617 -5.454 116 3HG1 VAL 18 HMG VAL 18 -15.446 -8.701 -5.674 117 1HG2 VAL 18 HMG VAL 18 -12.600 -8.344 -8.477 118 2HG2 VAL 18 HMG VAL 18 -12.820 -6.620 -8.095 119 3HG2 VAL 18 HMG VAL 18 -12.303 -7.754 -6.824 120 OH TYR 19 OH TYR 19 -21.190 -8.410 -13.557 121 H TYR 19 HN TYR 19 -16.693 -10.303 -7.865 122 HA TYR 19 HA TYR 19 -19.146 -8.615 -7.915 123 1HB TYR 19 HBR TYR 19 -18.501 -11.339 -8.939 124 2HB TYR 19 HBS TYR 19 -20.102 -11.126 -8.176 125 HD1 TYR 19 HD1 TYR 19 -20.643 -8.275 -9.054 126 HD2 TYR 19 HD2 TYR 19 -19.161 -11.640 -11.191 127 HE1 TYR 19 HE1 TYR 19 -21.515 -7.324 -11.145 128 HE2 TYR 19 HE2 TYR 19 -20.001 -10.687 -13.291 129 HH TYR 19 HH TYR 19 -22.162 -7.978 -13.325 130 H ALA 20 HN ALA 20 -17.241 -10.968 -6.145 131 HA ALA 20 HA ALA 20 -19.177 -10.917 -3.891 132 1HB ALA 20 HMB ALA 20 -16.836 -12.636 -4.633 133 2HB ALA 20 HMB ALA 20 -17.298 -12.459 -2.921 134 3HB ALA 20 HMB ALA 20 -18.475 -13.091 -4.101 135 H ALA 21 HN ALA 21 -17.340 -8.726 -5.038 136 HA ALA 21 HA ALA 21 -16.345 -6.866 -4.147 137 1HB ALA 21 HMB ALA 21 -18.493 -7.633 -2.612 138 2HB ALA 21 HMB ALA 21 -17.201 -7.429 -1.402 139 3HB ALA 21 HMB ALA 21 -17.620 -6.084 -2.494 140 H GLU 22 HN GLU 22 -14.195 -7.289 -4.352 141 HA GLU 22 HA GLU 22 -12.876 -7.733 -1.724 142 1HB GLU 22 HBR GLU 22 -11.420 -8.281 -4.271 143 2HB GLU 22 HBS GLU 22 -11.086 -8.754 -2.696 144 1HG GLU 22 HGS GLU 22 -13.429 -10.013 -2.889 145 2HG GLU 22 HGR GLU 22 -12.942 -10.133 -4.601 146 H LYS 23 HN LYS 23 -14.046 -5.420 -3.158 147 HA LYS 23 HA LYS 23 -11.820 -4.104 -4.506 148 1HB LYS 23 HBR LYS 23 -13.544 -2.380 -5.042 149 2HB LYS 23 HBS LYS 23 -13.935 -4.030 -5.606 150 1HG LYS 23 HGR LYS 23 -15.927 -3.838 -4.613 151 2HG LYS 23 HGS LYS 23 -15.089 -3.794 -3.035 152 1HD LYS 23 HDS LYS 23 -14.834 -1.211 -4.052 153 2HD LYS 23 HDR LYS 23 -16.447 -1.694 -4.500 154 1HE LYS 23 HES LYS 23 -16.925 -2.322 -2.166 155 2HE LYS 23 HER LYS 23 -15.295 -1.743 -1.723 156 1HZ LYS 23 HZB LYS 23 -16.386 0.300 -3.100 157 2HZ LYS 23 HZC LYS 23 -17.652 -0.255 -2.230 158 3HZ LYS 23 HZA LYS 23 -16.278 0.199 -1.473 159 H VAL 24 HN VAL 24 -10.407 -2.997 -3.363 160 HA VAL 24 HA VAL 24 -11.269 -1.168 -1.210 161 HB VAL 24 HB VAL 24 -8.868 -0.440 -1.298 162 1HG1 VAL 24 HMG VAL 24 -9.760 -2.065 0.363 163 2HG1 VAL 24 HMG VAL 24 -9.227 -3.387 -0.703 164 3HG1 VAL 24 HMG VAL 24 -8.030 -2.273 0.001 165 1HG2 VAL 24 HMG VAL 24 -8.830 -2.051 -3.638 166 2HG2 VAL 24 HMG VAL 24 -7.519 -1.086 -2.920 167 3HG2 VAL 24 HMG VAL 24 -7.735 -2.787 -2.443 168 H ILE 25 HN ILE 25 -10.033 1.100 -1.668 169 HA ILE 25 HA ILE 25 -10.365 1.901 -4.496 170 HB ILE 25 HB ILE 25 -12.500 2.447 -3.333 171 1HG1 ILE 25 HG1 ILE 25 -11.938 5.153 -3.748 172 2HG1 ILE 25 HG1 ILE 25 -10.707 4.298 -4.721 173 1HG2 ILE 25 HMG ILE 25 -11.397 2.863 -1.076 174 2HG2 ILE 25 HMG ILE 25 -11.007 4.489 -1.695 175 3HG2 ILE 25 HMG ILE 25 -12.708 3.970 -1.564 176 1HD1 ILE 25 HMD ILE 25 -12.789 2.910 -5.548 177 2HD1 ILE 25 HMD ILE 25 -13.688 4.354 -5.013 178 3HD1 ILE 25 HMD ILE 25 -12.410 4.506 -6.248 179 H GLY 26 HN GLY 26 -8.912 3.349 -5.187 180 1HA GLY 26 HAR GLY 26 -7.123 4.655 -3.177 181 2HA GLY 26 HAS GLY 26 -6.500 3.824 -4.627 182 H ALA 27 HN ALA 27 -8.187 6.630 -3.379 183 HA ALA 27 HA ALA 27 -8.348 8.778 -4.165 184 1HB ALA 27 HMB ALA 27 -6.116 7.669 -5.738 185 2HB ALA 27 HMB ALA 27 -6.981 9.024 -6.506 186 3HB ALA 27 HMB ALA 27 -6.275 9.223 -4.882 187 H GLY 28 HN GLY 28 -7.862 7.282 -7.343 188 1HA GLY 28 HAR GLY 28 -10.807 7.272 -7.792 189 2HA GLY 28 HAS GLY 28 -9.717 7.974 -9.017 190 H LYS 29 HN LYS 29 -8.949 5.189 -6.973 191 HA LYS 29 HA LYS 29 -9.198 3.405 -9.352 192 1HB LYS 29 HBS LYS 29 -7.036 3.855 -7.400 193 2HB LYS 29 HBR LYS 29 -7.462 2.138 -7.652 194 1HG LYS 29 HGR LYS 29 -5.653 2.796 -9.156 195 2HG LYS 29 HGS LYS 29 -7.133 2.431 -10.089 196 1HD LYS 29 HDS LYS 29 -7.038 4.390 -11.057 197 2HD LYS 29 HDR LYS 29 -7.279 5.148 -9.507 198 1HE LYS 29 HES LYS 29 -5.229 5.961 -9.467 199 2HE LYS 29 HER LYS 29 -4.540 4.340 -9.763 200 1HZ LYS 29 HZA LYS 29 -5.725 5.459 -12.076 201 2HZ LYS 29 HZB LYS 29 -4.533 6.412 -11.493 202 3HZ LYS 29 HZC LYS 29 -4.223 4.852 -11.867 203 H SER 30 HN SER 30 -9.348 1.070 -8.722 204 HA SER 30 HA SER 30 -10.352 0.518 -6.047 205 1HB SER 30 HBR SER 30 -12.234 0.814 -8.157 206 2HB SER 30 HBS SER 30 -12.096 -0.929 -7.784 207 HG SER 30 HG SER 30 -12.328 1.184 -5.811 208 CH2 TRP 31 CH2 TRP 31 -3.283 1.337 -6.643 209 H TRP 31 HN TRP 31 -9.647 -1.376 -5.348 210 HA TRP 31 HA TRP 31 -8.191 -3.071 -7.312 211 1HB TRP 31 HBS TRP 31 -7.000 -2.645 -4.627 212 2HB TRP 31 HBR TRP 31 -6.232 -2.913 -6.217 213 HD1 TRP 31 HD1 TRP 31 -8.460 0.043 -4.954 214 HE1 TRP 31 HE1 TRP 31 -7.139 2.225 -5.257 215 HE3 TRP 31 HE3 TRP 31 -4.108 -1.952 -6.673 216 HZ2 TRP 31 HZ2 TRP 31 -4.560 2.969 -6.072 217 HZ3 TRP 31 HZ3 TRP 31 -2.210 -0.452 -7.074 218 HH2 TRP 31 HH2 TRP 31 -2.446 1.966 -6.863 219 H HIS 32 HN ZHI 32 -7.669 -5.194 -6.613 220 HA HIS 32 HA ZHI 32 -9.596 -6.513 -4.881 221 1HB HIS 32 HBS ZHI 32 -7.057 -7.455 -6.258 222 2HB HIS 32 HBR ZHI 32 -7.927 -8.461 -5.063 223 HD2 HIS 32 HD2 ZHI 32 -10.705 -8.929 -5.855 224 HE1 HIS 32 HE1 ZHI 32 -9.722 -8.801 -9.946 225 HE2 HIS 32 HE2 ZHI 32 -11.381 -9.648 -8.248 226 H LYS 33 HN LYS 33 -9.256 -7.330 -2.858 227 HA LYS 33 HA LYS 33 -6.999 -6.376 -1.230 228 1HB LYS 33 HBS LYS 33 -7.899 -7.932 0.478 229 2HB LYS 33 HBR LYS 33 -9.082 -6.708 -0.063 230 1HG LYS 33 HGR LYS 33 -10.539 -8.344 -0.467 231 2HG LYS 33 HGS LYS 33 -9.444 -8.986 -1.725 232 1HD LYS 33 HDS LYS 33 -8.245 -10.257 0.039 233 2HD LYS 33 HDR LYS 33 -9.418 -9.697 1.199 234 1HE LYS 33 HES LYS 33 -11.210 -10.726 -0.287 235 2HE LYS 33 HER LYS 33 -9.855 -11.532 -1.127 236 1HZ LYS 33 HZB LYS 33 -9.203 -12.315 1.140 237 2HZ LYS 33 HZC LYS 33 -10.667 -11.826 1.672 238 3HZ LYS 33 HZA LYS 33 -10.560 -12.983 0.524 239 H SER 34 HN SER 34 -5.394 -7.136 -2.729 240 HA SER 34 HA SER 34 -4.234 -9.591 -2.381 241 1HB SER 34 HBR SER 34 -6.607 -10.044 -3.798 242 2HB SER 34 HBS SER 34 -5.303 -10.089 -5.021 243 HG SER 34 HG SER 34 -5.552 -11.526 -2.508 244 H CYS 35 HN CYS 35 -5.115 -7.065 -4.664 245 HA CYS 35 HA CYS 35 -2.571 -7.461 -6.156 246 1HB CYS 35 HBS CYS 35 -5.006 -5.835 -6.929 247 2HB CYS 35 HBR CYS 35 -3.523 -6.083 -7.896 248 H PHE 36 HN PHE 36 -3.190 -6.192 -3.445 249 HA PHE 36 HA PHE 36 -2.804 -3.334 -4.028 250 1HB PHE 36 HBS PHE 36 -4.579 -4.465 -2.345 251 2HB PHE 36 HBR PHE 36 -3.211 -4.271 -1.212 252 HD1 PHE 36 HD2 PHE 36 -2.046 -1.660 -2.224 253 HD2 PHE 36 HD1 PHE 36 -6.080 -2.929 -1.714 254 HE1 PHE 36 HE2 PHE 36 -2.687 0.648 -1.600 255 HE2 PHE 36 HE1 PHE 36 -6.757 -0.634 -1.173 256 HZ PHE 36 HZ PHE 36 -5.058 1.152 -1.086 257 NH1 ARG 37 NH1 ARG 37 2.977 -8.194 -8.123 258 NH2 ARG 37 NH2 ARG 37 1.607 -9.879 -7.376 259 H ARG 37 HN ARG 37 -0.582 -3.582 -4.619 260 HA ARG 37 HA ARG 37 1.267 -4.577 -2.523 261 1HB ARG 37 HBR ARG 37 1.935 -3.823 -5.380 262 2HB ARG 37 HBS ARG 37 2.927 -4.744 -4.214 263 1HG ARG 37 HGS ARG 37 0.939 -6.441 -4.277 264 2HG ARG 37 HGR ARG 37 0.533 -5.624 -5.813 265 1HD ARG 37 HDS ARG 37 2.598 -6.189 -6.775 266 2HD ARG 37 HDR ARG 37 3.285 -6.678 -5.200 267 HE ARG 37 HE ARG 37 1.455 -8.506 -5.316 268 1HH1 ARG 37 HH1 ARG 37 3.414 -7.304 -7.989 269 2HH1 ARG 37 HH1 ARG 37 3.140 -8.709 -8.965 270 1HH2 ARG 37 HH2 ARG 37 1.012 -10.268 -6.672 271 2HH2 ARG 37 HH2 ARG 37 1.778 -10.384 -8.222 272 H CYS 38 HN CYS 38 1.999 -3.117 -1.180 273 HA CYS 38 HA CYS 38 2.422 -0.331 -1.685 274 1HB CYS 38 HBS CYS 38 2.369 -1.505 0.553 275 2HB CYS 38 HBR CYS 38 4.020 -2.082 0.186 276 H ALA 39 HN ALA 39 3.467 0.235 -3.462 277 HA ALA 39 HA ALA 39 5.885 -0.889 -4.431 278 1HB ALA 39 HMB ALA 39 4.164 0.928 -5.370 279 2HB ALA 39 HMB ALA 39 5.411 2.031 -4.735 280 3HB ALA 39 HMB ALA 39 5.847 0.793 -5.941 281 H LYS 40 HN LYS 40 5.207 0.984 -1.641 282 HA LYS 40 HA LYS 40 7.567 2.645 -1.648 283 1HB LYS 40 HBR LYS 40 5.249 2.935 -0.411 284 2HB LYS 40 HBS LYS 40 6.081 2.017 0.878 285 1HG LYS 40 HGR LYS 40 7.523 3.726 1.363 286 2HG LYS 40 HGS LYS 40 7.535 4.344 -0.314 287 1HD LYS 40 HDS LYS 40 6.271 5.990 0.425 288 2HD LYS 40 HDR LYS 40 4.979 4.823 0.359 289 1HE LYS 40 HES LYS 40 5.169 6.151 2.493 290 2HE LYS 40 HER LYS 40 5.049 4.375 2.642 291 1HZ LYS 40 HZC LYS 40 7.673 5.626 2.542 292 2HZ LYS 40 HZA LYS 40 6.831 5.667 3.941 293 3HZ LYS 40 HZB LYS 40 7.216 4.233 3.261 294 H CYS 41 HN CYS 41 6.531 -0.071 0.462 295 HA CYS 41 HA CYS 41 9.344 -0.258 1.411 296 1HB CYS 41 HBR CYS 41 8.536 -1.592 3.256 297 2HB CYS 41 HBS CYS 41 7.785 0.024 3.210 298 H GLY 42 HN GLY 42 6.769 -1.896 -0.306 299 1HA GLY 42 HAS GLY 42 7.679 -3.270 -2.187 300 2HA GLY 42 HAR GLY 42 8.706 -4.078 -0.973 301 H LYS 43 HN LYS 43 6.430 -3.852 1.017 302 HA LYS 43 HA LYS 43 5.638 -6.552 0.714 303 1HB LYS 43 HBS LYS 43 5.532 -4.580 2.734 304 2HB LYS 43 HBR LYS 43 3.850 -5.126 2.474 305 1HG LYS 43 HGR LYS 43 5.961 -7.234 2.691 306 2HG LYS 43 HGS LYS 43 5.529 -6.346 4.180 307 1HD LYS 43 HDS LYS 43 3.149 -6.894 3.766 308 2HD LYS 43 HDR LYS 43 3.630 -7.832 2.380 309 1HE LYS 43 HES LYS 43 5.042 -8.542 4.860 310 2HE LYS 43 HER LYS 43 3.280 -8.837 4.852 311 1HZ LYS 43 HZB LYS 43 4.509 -9.669 2.451 312 2HZ LYS 43 HZC LYS 43 5.181 -10.415 3.739 313 3HZ LYS 43 HZA LYS 43 3.571 -10.518 3.484 314 H SER 44 HN SER 44 3.990 -7.491 -0.245 315 HA SER 44 HA SER 44 1.791 -5.867 -1.375 316 1HB SER 44 HBS SER 44 1.107 -7.814 -2.550 317 2HB SER 44 HBR SER 44 2.870 -7.627 -2.776 318 HG SER 44 HG SER 44 1.314 -9.413 -1.106 319 H LEU 45 HN LEU 45 0.236 -5.380 -0.039 320 HA LEU 45 HA LEU 45 -0.738 -7.441 1.858 321 1HB LEU 45 HBR LEU 45 -1.148 -5.390 3.413 322 2HB LEU 45 HBS LEU 45 0.435 -6.216 3.380 323 HG LEU 45 HG LEU 45 1.162 -4.359 1.764 324 1HD1 LEU 45 HMD LEU 45 -1.402 -3.636 1.681 325 2HD1 LEU 45 HMD LEU 45 -0.916 -2.687 3.109 326 3HD1 LEU 45 HMD LEU 45 -0.078 -2.450 1.554 327 1HD2 LEU 45 HMD LEU 45 1.170 -4.702 4.531 328 2HD2 LEU 45 HMD LEU 45 2.187 -3.577 3.594 329 3HD2 LEU 45 HMD LEU 45 0.652 -3.012 4.302 330 H GLU 46 HN GLU 46 -2.788 -6.057 2.951 331 HA GLU 46 HA GLU 46 -4.576 -5.854 0.562 332 1HB GLU 46 HBR GLU 46 -4.533 -7.621 2.992 333 2HB GLU 46 HBS GLU 46 -6.003 -7.173 2.318 334 1HG GLU 46 HGS GLU 46 -5.867 -8.945 1.013 335 2HG GLU 46 HGR GLU 46 -4.785 -7.966 -0.014 336 H SER 47 HN SER 47 -6.962 -5.725 1.848 337 HA SER 47 HA SER 47 -7.036 -2.893 2.306 338 1HB SER 47 HBS SER 47 -9.392 -4.494 3.093 339 2HB SER 47 HBR SER 47 -9.259 -3.057 2.038 340 HG SER 47 HG SER 47 -9.942 -5.232 1.166 341 H THR 48 HN THR 48 -8.540 -2.150 4.207 342 HA THR 48 HA THR 48 -8.335 -1.391 6.353 343 HB THR 48 HB THR 48 -8.654 -3.043 8.084 344 HG1 THR 48 HG1 THR 48 -7.857 -4.666 8.089 345 1HG2 THR 48 HMG THR 48 -9.900 -4.053 5.516 346 2HG2 THR 48 HMG THR 48 -10.345 -4.618 7.147 347 3HG2 THR 48 HMG THR 48 -10.602 -2.914 6.693 348 H THR 49 HN THR 49 -5.806 -1.915 4.718 349 HA THR 49 HA THR 49 -3.956 -1.244 6.806 350 HB THR 49 HB THR 49 -2.279 -3.137 6.090 351 HG1 THR 49 HG1 THR 49 -3.121 -4.846 5.536 352 1HG2 THR 49 HMG THR 49 -3.935 -2.918 8.273 353 2HG2 THR 49 HMG THR 49 -4.311 -4.549 7.661 354 3HG2 THR 49 HMG THR 49 -2.631 -4.116 8.069 355 H LEU 50 HN LEU 50 -4.998 -0.001 4.518 356 HA LEU 50 HA LEU 50 -2.574 0.165 2.792 357 1HB LEU 50 HBS LEU 50 -4.055 0.432 0.928 358 2HB LEU 50 HBR LEU 50 -4.498 -1.041 1.837 359 HG LEU 50 HG LEU 50 -6.205 0.789 2.915 360 1HD1 LEU 50 HMD LEU 50 -5.205 2.032 0.592 361 2HD1 LEU 50 HMD LEU 50 -6.818 1.410 0.161 362 3HD1 LEU 50 HMD LEU 50 -6.628 2.503 1.555 363 1HD2 LEU 50 HMD LEU 50 -6.207 -1.432 1.039 364 2HD2 LEU 50 HMD LEU 50 -7.374 -1.019 2.320 365 3HD2 LEU 50 HMD LEU 50 -7.533 -0.290 0.702 366 H ALA 51 HN ALA 51 -2.686 2.241 1.422 367 HA ALA 51 HA ALA 51 -4.189 4.459 2.390 368 1HB ALA 51 HMB ALA 51 -2.311 4.201 4.130 369 2HB ALA 51 HMB ALA 51 -1.233 4.810 2.848 370 3HB ALA 51 HMB ALA 51 -2.597 5.807 3.413 371 H ASP 52 HN ASP 52 -4.677 5.372 0.552 372 HA ASP 52 HA ASP 52 -2.823 5.121 -1.686 373 1HB ASP 52 HBS ASP 52 -4.721 5.681 -3.091 374 2HB ASP 52 HBR ASP 52 -5.057 4.314 -1.990 375 H LYS 53 HN LYS 53 -2.812 6.930 -3.321 376 HA LYS 53 HA LYS 53 -3.587 9.524 -2.767 377 1HB LYS 53 HBR LYS 53 -1.403 8.969 -1.137 378 2HB LYS 53 HBS LYS 53 -0.691 9.819 -2.538 379 1HG LYS 53 HGR LYS 53 -3.148 10.963 -1.235 380 2HG LYS 53 HGS LYS 53 -1.567 11.155 -0.425 381 1HD LYS 53 HDS LYS 53 -0.725 12.016 -2.688 382 2HD LYS 53 HDR LYS 53 -2.405 12.129 -3.135 383 1HE LYS 53 HES LYS 53 -1.655 14.273 -2.371 384 2HE LYS 53 HER LYS 53 -2.843 13.593 -1.224 385 1HZ LYS 53 HZC LYS 53 -0.082 13.007 -0.680 386 2HZ LYS 53 HZA LYS 53 -0.513 14.572 -0.497 387 3HZ LYS 53 HZB LYS 53 -1.290 13.408 0.345 388 H ASP 54 HN ASP 54 -3.614 10.527 -4.642 389 HA ASP 54 HA ASP 54 -3.083 11.241 -6.726 390 1HB ASP 54 HBR ASP 54 -0.361 10.818 -5.514 391 2HB ASP 54 HBS ASP 54 -0.622 11.582 -7.109 392 H GLY 55 HN GLY 55 -3.445 8.292 -6.229 393 1HA GLY 55 HAR GLY 55 -4.015 6.810 -7.957 394 2HA GLY 55 HAS GLY 55 -2.829 7.608 -9.024 395 H GLU 56 HN GLU 56 -0.918 7.435 -6.580 396 HA GLU 56 HA GLU 56 -0.185 4.551 -6.872 397 1HB GLU 56 HBR GLU 56 1.356 6.644 -7.527 398 2HB GLU 56 HBS GLU 56 1.572 6.717 -5.865 399 1HG GLU 56 HGS GLU 56 3.293 5.374 -7.228 400 2HG GLU 56 HGR GLU 56 2.787 4.719 -5.647 401 H ILE 57 HN ILE 57 0.942 3.777 -4.835 402 HA ILE 57 HA ILE 57 -0.745 4.564 -2.513 403 HB ILE 57 HB ILE 57 -1.531 2.235 -2.355 404 1HG1 ILE 57 HG1 ILE 57 -0.155 1.695 -5.010 405 2HG1 ILE 57 HG1 ILE 57 0.568 1.297 -3.426 406 1HG2 ILE 57 HMG ILE 57 -2.905 3.778 -3.630 407 2HG2 ILE 57 HMG ILE 57 -2.002 3.381 -5.116 408 3HG2 ILE 57 HMG ILE 57 -2.995 2.134 -4.315 409 1HD1 ILE 57 HMD ILE 57 -2.166 0.271 -4.142 410 2HD1 ILE 57 HMD ILE 57 -0.701 -0.537 -4.762 411 3HD1 ILE 57 HMD ILE 57 -0.963 -0.391 -3.004 412 OH TYR 58 OH TYR 58 0.963 8.706 2.811 413 H TYR 58 HN TYR 58 0.003 4.035 -0.526 414 HA TYR 58 HA TYR 58 2.088 1.993 -0.346 415 1HB TYR 58 HBR TYR 58 3.238 3.199 1.531 416 2HB TYR 58 HBS TYR 58 3.486 3.921 -0.083 417 HD1 TYR 58 HD1 TYR 58 1.552 5.802 -0.626 418 HD2 TYR 58 HD2 TYR 58 2.970 4.714 3.233 419 HE1 TYR 58 HE1 TYR 58 0.796 7.968 0.256 420 HE2 TYR 58 HE2 TYR 58 2.208 6.867 4.130 421 HH TYR 58 HH TYR 58 1.754 8.989 3.503 422 H CYS 59 HN CYS 59 2.310 1.687 2.284 423 HA CYS 59 HA CYS 59 -0.413 0.636 2.581 424 1HB CYS 59 HBR CYS 59 0.491 -1.354 3.344 425 2HB CYS 59 HBS CYS 59 1.450 -0.825 1.942 426 H LYS 60 HN LYS 60 -0.997 -0.234 4.790 427 HA LYS 60 HA LYS 60 -0.780 1.960 6.773 428 1HB LYS 60 HBS LYS 60 -2.952 0.617 6.255 429 2HB LYS 60 HBR LYS 60 -2.177 -0.676 7.214 430 1HG LYS 60 HGR LYS 60 -1.868 1.557 8.826 431 2HG LYS 60 HGS LYS 60 -3.473 1.817 8.084 432 1HD LYS 60 HDS LYS 60 -3.481 -0.866 8.793 433 2HD LYS 60 HDR LYS 60 -2.609 -0.101 10.093 434 1HE LYS 60 HES LYS 60 -5.433 0.340 9.225 435 2HE LYS 60 HER LYS 60 -4.762 -0.008 10.844 436 1HZ LYS 60 HZB LYS 60 -3.623 2.313 10.232 437 2HZ LYS 60 HZC LYS 60 -5.073 2.498 9.503 438 3HZ LYS 60 HZA LYS 60 -4.999 2.168 11.101 439 H GLY 61 HN GLY 61 0.618 -1.040 5.836 440 1HA GLY 61 HAR GLY 61 2.049 -1.724 8.202 441 2HA GLY 61 HAS GLY 61 2.574 -2.024 6.524 442 H CYS 62 HN CYS 62 2.111 1.082 6.236 443 HA CYS 62 HA CYS 62 4.927 1.653 6.882 444 1HB CYS 62 HBS CYS 62 3.094 2.071 4.615 445 2HB CYS 62 HBR CYS 62 4.115 3.484 5.002 446 OH TYR 63 OH TYR 63 -1.614 10.039 9.677 447 H TYR 63 HN TYR 63 1.824 3.398 6.540 448 HA TYR 63 HA TYR 63 2.426 5.613 8.180 449 1HB TYR 63 HBS TYR 63 0.369 5.174 6.701 450 2HB TYR 63 HBR TYR 63 -0.282 4.263 8.093 451 HD1 TYR 63 HD2 TYR 63 1.583 7.501 7.810 452 HD2 TYR 63 HD1 TYR 63 -1.985 5.557 9.065 453 HE1 TYR 63 HE2 TYR 63 0.711 9.646 8.623 454 HE2 TYR 63 HE1 TYR 63 -2.862 7.695 9.903 455 HH TYR 63 HH TYR 63 -2.322 9.785 10.464 456 H ALA 64 HN ALA 64 2.006 2.277 8.934 457 HA ALA 64 HA ALA 64 1.784 2.791 11.833 458 1HB ALA 64 HMB ALA 64 0.626 0.866 10.782 459 2HB ALA 64 HMB ALA 64 2.214 0.188 10.343 460 3HB ALA 64 HMB ALA 64 1.778 0.400 12.058 461 H LYS 65 HN LYS 65 4.026 0.933 9.736 462 HA LYS 65 HA LYS 65 5.890 0.504 11.754 463 1HB LYS 65 HBS LYS 65 5.780 -0.776 9.647 464 2HB LYS 65 HBR LYS 65 6.448 0.632 8.772 465 1HG LYS 65 HGR LYS 65 8.530 0.471 10.028 466 2HG LYS 65 HGS LYS 65 7.864 -0.863 11.014 467 1HD LYS 65 HDS LYS 65 7.590 -1.553 8.263 468 2HD LYS 65 HDR LYS 65 9.208 -0.954 8.507 469 1HE LYS 65 HES LYS 65 7.922 -3.143 10.135 470 2HE LYS 65 HER LYS 65 9.085 -3.359 8.797 471 1HZ LYS 65 HZB LYS 65 9.907 -1.588 10.905 472 2HZ LYS 65 HZC LYS 65 9.789 -3.162 11.326 473 3HZ LYS 65 HZA LYS 65 10.763 -2.717 10.092 474 H ASN 66 HN ASN 66 5.333 3.342 9.902 475 HA ASN 66 HA ASN 66 7.668 4.602 11.216 476 1HB ASN 66 HBR ASN 66 7.076 4.407 8.313 477 2HB ASN 66 HBS ASN 66 7.750 5.939 8.941 478 1HD2 ASN 66 HD2 ASN 66 9.992 2.461 9.098 479 2HD2 ASN 66 HD2 ASN 66 8.262 2.386 9.031 480 H PHE 67 HN PHE 67 5.164 4.677 12.266 481 HA PHE 67 HA PHE 67 3.780 7.045 11.436 482 1HB PHE 67 HBS PHE 67 2.695 5.091 12.639 483 2HB PHE 67 HBR PHE 67 3.486 5.668 14.135 484 HD1 PHE 67 HD1 PHE 67 1.559 7.029 11.287 485 HD2 PHE 67 HD2 PHE 67 2.170 7.129 15.503 486 HE1 PHE 67 HE1 PHE 67 -0.309 8.606 11.499 487 HE2 PHE 67 HE2 PHE 67 0.293 8.722 15.743 488 HZ PHE 67 HZ PHE 67 -0.983 9.408 13.732 489 H GLY 68 HN GLY 68 4.222 9.060 11.839 490 1HA GLY 68 HAR GLY 68 4.828 10.999 12.940 491 2HA GLY 68 HAS GLY 68 4.596 10.074 14.450 492 HA PRO 69 HA PRO 69 9.271 10.280 13.017 493 1HB PRO 69 HBR PRO 69 9.528 12.950 12.366 494 2HB PRO 69 HBS PRO 69 9.923 11.655 11.438 495 1HG PRO 69 HGS PRO 69 7.904 13.342 10.977 496 2HG PRO 69 HGR PRO 69 8.137 11.878 10.211 497 1HD PRO 69 HDS PRO 69 6.286 12.524 12.223 498 2HD PRO 69 HDR PRO 69 6.261 11.245 11.174 499 H LYS 70 HN LYS 70 11.066 11.319 14.145 500 HA LYS 70 HA LYS 70 10.080 12.885 16.480 501 1HB LYS 70 HBS LYS 70 12.291 10.805 16.450 502 2HB LYS 70 HBR LYS 70 11.984 11.959 17.779 503 1HG LYS 70 HGR LYS 70 10.016 9.862 16.780 504 2HG LYS 70 HGS LYS 70 11.050 9.703 18.229 505 1HD LYS 70 HDS LYS 70 9.963 11.862 19.041 506 2HD LYS 70 HDR LYS 70 8.809 11.643 17.754 507 1HE LYS 70 HES LYS 70 9.332 9.492 19.790 508 2HE LYS 70 HER LYS 70 8.136 10.799 20.023 509 1HZ LYS 70 HZC LYS 70 7.202 10.058 17.854 510 2HZ LYS 70 HZA LYS 70 8.149 8.730 17.945 511 3HZ LYS 70 HZB LYS 70 7.012 9.002 19.086 512 H GLY 71 HN GLY 71 11.553 14.444 17.268 513 1HA GLY 71 HAS GLY 71 12.800 15.831 15.047 514 2HA GLY 71 HAR GLY 71 12.573 16.445 16.706 515 H PHE 72 HN PHE 72 14.047 15.689 18.370 516 HA PHE 72 HA PHE 72 16.638 14.670 17.312 517 1HB PHE 72 HBR PHE 72 17.489 15.638 19.637 518 2HB PHE 72 HBS PHE 72 17.418 16.654 18.167 519 HD1 PHE 72 HD1 PHE 72 15.609 15.687 21.212 520 HD2 PHE 72 HD2 PHE 72 15.995 18.640 18.165 521 HE1 PHE 72 HE1 PHE 72 14.165 17.185 22.511 522 HE2 PHE 72 HE2 PHE 72 14.539 20.168 19.454 523 HZ PHE 72 HZ PHE 72 13.677 19.449 21.663 524 H GLY 73 HN GLY 73 17.800 13.277 18.759 525 1HA GLY 73 HAS GLY 73 16.106 11.954 20.837 526 2HA GLY 73 HAR GLY 73 17.216 11.031 19.789 527 H PHE 74 HN PHE 74 18.782 10.358 21.102 528 HA PHE 74 HA PHE 74 20.646 12.389 22.024 529 1HB PHE 74 HBS PHE 74 20.172 10.247 24.076 530 2HB PHE 74 HBR PHE 74 20.844 11.893 24.257 531 HD1 PHE 74 HD2 PHE 74 17.545 10.189 23.464 532 HD2 PHE 74 HD1 PHE 74 19.608 13.545 25.090 533 HE1 PHE 74 HE2 PHE 74 15.404 11.083 24.321 534 HE2 PHE 74 HE1 PHE 74 17.498 14.451 25.953 535 HZ PHE 74 HZ PHE 74 15.403 13.192 25.623 536 H GLY 75 HN GLY 75 22.632 11.793 21.566 537 1HA GLY 75 HAR GLY 75 24.059 9.661 22.200 538 2HA GLY 75 HAS GLY 75 23.226 9.003 20.766 539 H GLN 76 HN GLN 76 25.767 10.984 21.946 540 HA GLN 76 HA GLN 76 26.516 11.781 19.186 541 1HB GLN 76 HBR GLN 76 26.593 13.591 20.853 542 2HB GLN 76 HBS GLN 76 27.787 12.651 21.792 543 1HG GLN 76 HGS GLN 76 29.358 12.750 19.939 544 2HG GLN 76 HGR GLN 76 28.158 13.619 18.942 545 1HE2 GLN 76 HE2 GLN 76 29.514 16.637 19.878 546 2HE2 GLN 76 HE2 GLN 76 28.930 15.572 18.644 547 H GLY 77 HN GLY 77 28.168 10.873 18.177 548 1HA GLY 77 HAS GLY 77 30.417 9.738 18.708 549 2HA GLY 77 HAR GLY 77 29.403 8.490 19.480 550 H ALA 78 HN ALA 78 29.710 10.307 16.406 551 HA ALA 78 HA ALA 78 30.215 7.965 14.914 552 1HB ALA 78 HMB ALA 78 27.436 8.473 15.305 553 2HB ALA 78 HMB ALA 78 27.836 8.807 13.601 554 3HB ALA 78 HMB ALA 78 28.224 7.220 14.313 555 H GLY 79 HN GLY 79 31.371 8.558 13.233 556 1HA GLY 79 HAS GLY 79 31.064 10.986 11.697 557 2HA GLY 79 HAR GLY 79 32.276 11.171 12.992 558 H ALA 80 HN ALA 80 32.481 11.040 10.001 559 HA ALA 80 HA ALA 80 34.019 8.629 9.504 560 1HB ALA 80 HMB ALA 80 32.636 10.507 7.971 561 2HB ALA 80 HMB ALA 80 34.350 10.742 7.546 562 3HB ALA 80 HMB ALA 80 33.605 9.131 7.386 563 H LEU 81 HN LEU 81 36.014 9.719 7.834 564 HA LEU 81 HA LEU 81 38.265 10.066 7.976 565 1HB LEU 81 HBR LEU 81 37.235 12.347 8.602 566 2HB LEU 81 HBS LEU 81 37.723 11.944 10.273 567 HG LEU 81 HG LEU 81 39.839 11.720 8.214 568 1HD1 LEU 81 HMD LEU 81 38.198 14.063 8.347 569 2HD1 LEU 81 HMD LEU 81 39.787 14.437 9.059 570 3HD1 LEU 81 HMD LEU 81 39.684 13.788 7.404 571 1HD2 LEU 81 HMD LEU 81 39.426 12.431 11.076 572 2HD2 LEU 81 HMD LEU 81 40.673 11.414 10.311 573 3HD2 LEU 81 HMD LEU 81 40.806 13.189 10.242 574 H ILE 82 HN ILE 82 39.198 8.257 8.579 575 HA ILE 82 HA ILE 82 39.772 7.967 11.476 576 HB ILE 82 HB ILE 82 39.805 5.491 11.206 577 1HG1 ILE 82 HG1 ILE 82 38.221 4.999 8.949 578 2HG1 ILE 82 HG1 ILE 82 39.398 6.230 8.408 579 1HG2 ILE 82 HMG ILE 82 37.705 6.912 11.870 580 2HG2 ILE 82 HMG ILE 82 37.052 6.274 10.338 581 3HG2 ILE 82 HMG ILE 82 37.579 5.150 11.619 582 1HD1 ILE 82 HMD ILE 82 41.230 4.771 9.249 583 2HD1 ILE 82 HMD ILE 82 40.013 3.524 9.628 584 3HD1 ILE 82 HMD ILE 82 40.271 4.035 7.938 585 H HIS 83 HN HIS 83 41.848 7.953 11.910 586 HA HIS 83 HA HIS 83 43.771 7.794 9.704 587 1HB HIS 83 HBR HIS 83 43.922 9.613 11.451 588 2HB HIS 83 HBS HIS 83 44.360 8.352 12.640 589 HD1 HIS 83 HD1 HIS 83 45.645 9.253 9.100 590 HD2 HIS 83 HD2 HIS 83 47.017 8.287 12.912 591 HE1 HIS 83 HE1 HIS 83 48.145 9.411 9.013 592 HE2 HIS 83 HE2 HIS 83 48.980 8.849 11.323 593 H SER 84 HN SER 84 43.045 6.140 12.771 594 HA SER 84 HA SER 84 44.552 3.804 11.710 595 1HB SER 84 HBR SER 84 44.023 4.043 14.646 596 2HB SER 84 HBS SER 84 45.312 3.178 13.759 597 HG SER 84 HG SER 84 44.941 6.053 13.994 598 H GLN 85 HN GLN 85 43.602 1.781 12.024 599 HA GLN 85 HA GLN 85 40.975 1.661 13.294 600 1HB GLN 85 HBR GLN 85 40.999 1.873 10.539 601 2HB GLN 85 HBS GLN 85 40.908 0.112 10.825 602 1HG GLN 85 HGS GLN 85 39.075 1.031 12.615 603 2HG GLN 85 HGR GLN 85 38.920 2.241 11.310 604 1HE2 GLN 85 HE2 GLN 85 37.379 -1.482 10.980 605 2HE2 GLN 85 HE2 GLN 85 38.130 -0.872 12.417 Start of MODEL 8 Raw file had 605 H/Q atoms Start of MODEL 8 1 1H MET 1 HNB MET 1 -9.370 -6.692 -28.544 2 2H MET 1 HNC MET 1 -10.300 -5.458 -29.074 3 3H MET 1 HN MET 1 -8.673 -5.322 -29.098 4 HA MET 1 HA MET 1 -8.493 -5.289 -26.792 5 1HB MET 1 HBS MET 1 -10.462 -3.418 -28.076 6 2HB MET 1 HBR MET 1 -10.170 -3.326 -26.321 7 1HG MET 1 HGS MET 1 -8.583 -1.813 -27.199 8 2HG MET 1 HGR MET 1 -7.651 -3.304 -26.931 9 1HE MET 1 HME MET 1 -6.370 -1.490 -28.403 10 2HE MET 1 HME MET 1 -5.681 -2.939 -29.175 11 3HE MET 1 HME MET 1 -6.283 -1.596 -30.179 12 H ALA 2 HN ALA 2 -9.897 -4.859 -24.757 13 HA ALA 2 HA ALA 2 -11.590 -7.145 -24.245 14 1HB ALA 2 HMB ALA 2 -10.294 -5.119 -22.753 15 2HB ALA 2 HMB ALA 2 -12.037 -4.991 -22.410 16 3HB ALA 2 HMB ALA 2 -11.192 -6.539 -22.158 17 H GLN 3 HN GLN 3 -11.999 -4.065 -25.712 18 HA GLN 3 HA GLN 3 -13.812 -2.933 -26.516 19 1HB GLN 3 HBR GLN 3 -14.813 -5.570 -26.435 20 2HB GLN 3 HBS GLN 3 -16.040 -4.527 -25.661 21 1HG GLN 3 HGS GLN 3 -14.828 -3.589 -28.220 22 2HG GLN 3 HGR GLN 3 -15.964 -4.965 -28.292 23 1HE2 GLN 3 HE2 GLN 3 -18.585 -2.877 -26.678 24 2HE2 GLN 3 HE2 GLN 3 -17.720 -4.322 -26.274 25 H LYS 4 HN LYS 4 -15.581 -4.563 -23.921 26 HA LYS 4 HA LYS 4 -14.844 -2.668 -21.904 27 1HB LYS 4 HBS LYS 4 -17.524 -2.338 -23.247 28 2HB LYS 4 HBR LYS 4 -17.307 -1.971 -21.512 29 1HG LYS 4 HGR LYS 4 -15.390 -0.436 -22.227 30 2HG LYS 4 HGS LYS 4 -15.986 -0.641 -23.899 31 1HD LYS 4 HDS LYS 4 -18.196 0.013 -22.218 32 2HD LYS 4 HDR LYS 4 -16.895 1.113 -21.855 33 1HE LYS 4 HES LYS 4 -17.770 2.288 -23.552 34 2HE LYS 4 HER LYS 4 -16.734 1.195 -24.514 35 1HZ LYS 4 HZC LYS 4 -18.912 -0.244 -24.326 36 2HZ LYS 4 HZA LYS 4 -19.602 1.235 -24.247 37 3HZ LYS 4 HZB LYS 4 -18.675 0.834 -25.530 38 H VAL 5 HN VAL 5 -14.839 -3.803 -20.121 39 HA VAL 5 HA VAL 5 -17.108 -5.629 -19.601 40 HB VAL 5 HB VAL 5 -14.222 -6.227 -18.920 41 1HG1 VAL 5 HMG VAL 5 -15.717 -7.038 -17.180 42 2HG1 VAL 5 HMG VAL 5 -16.718 -7.864 -18.399 43 3HG1 VAL 5 HMG VAL 5 -15.043 -8.395 -18.115 44 1HG2 VAL 5 HMG VAL 5 -15.805 -6.828 -21.264 45 2HG2 VAL 5 HMG VAL 5 -14.074 -7.097 -20.950 46 3HG2 VAL 5 HMG VAL 5 -15.270 -8.316 -20.447 47 H GLY 6 HN GLY 6 -17.558 -5.923 -17.340 48 1HA GLY 6 HAS GLY 6 -16.582 -3.698 -15.628 49 2HA GLY 6 HAR GLY 6 -18.338 -3.958 -15.799 50 H GLY 7 HN GLY 7 -19.273 -5.279 -14.404 51 1HA GLY 7 HAS GLY 7 -19.117 -7.699 -13.457 52 2HA GLY 7 HAR GLY 7 -17.565 -7.115 -12.801 53 H SER 8 HN SER 8 -18.946 -7.856 -10.848 54 HA SER 8 HA SER 8 -20.895 -6.045 -9.836 55 1HB SER 8 HBR SER 8 -19.445 -8.417 -8.860 56 2HB SER 8 HBS SER 8 -19.903 -7.236 -7.598 57 HG SER 8 HG SER 8 -21.978 -7.394 -7.962 58 H ASP 9 HN ASP 9 -17.580 -6.631 -8.606 59 HA ASP 9 HA ASP 9 -17.118 -3.765 -8.731 60 1HB ASP 9 HBS ASP 9 -16.680 -5.236 -6.131 61 2HB ASP 9 HBR ASP 9 -16.099 -3.592 -6.519 62 H GLY 10 HN GLY 10 -15.539 -3.673 -10.093 63 1HA GLY 10 HAS GLY 10 -13.826 -6.072 -10.356 64 2HA GLY 10 HAR GLY 10 -14.330 -4.969 -11.665 65 H CYS 11 HN CYS 11 -11.817 -5.473 -11.819 66 HA CYS 11 HA CYS 11 -10.265 -3.565 -10.146 67 1HB CYS 11 HBS CYS 11 -10.217 -6.119 -9.740 68 2HB CYS 11 HBR CYS 11 -9.274 -6.181 -11.255 69 HA PRO 12 HA PRO 12 -8.749 -1.904 -13.999 70 1HB PRO 12 HBR PRO 12 -7.506 0.053 -12.608 71 2HB PRO 12 HBS PRO 12 -8.920 0.212 -13.428 72 1HG PRO 12 HGS PRO 12 -8.529 0.018 -10.674 73 2HG PRO 12 HGR PRO 12 -9.850 0.622 -11.496 74 1HD PRO 12 HDS PRO 12 -9.798 -1.736 -10.250 75 2HD PRO 12 HDR PRO 12 -10.891 -1.315 -11.418 76 NH1 ARG 13 NH1 ARG 13 -1.266 -0.544 -11.329 77 NH2 ARG 13 NH2 ARG 13 0.238 -0.924 -9.635 78 H ARG 13 HN ARG 13 -7.391 -3.318 -11.336 79 HA ARG 13 HA ARG 13 -4.618 -2.711 -12.027 80 1HB ARG 13 HBR ARG 13 -5.725 -3.117 -9.660 81 2HB ARG 13 HBS ARG 13 -5.365 -4.826 -10.041 82 1HG ARG 13 HGS ARG 13 -3.591 -3.785 -8.695 83 2HG ARG 13 HGR ARG 13 -3.000 -4.294 -10.302 84 1HD ARG 13 HDS ARG 13 -3.231 -2.008 -11.109 85 2HD ARG 13 HDR ARG 13 -3.814 -1.500 -9.500 86 HE ARG 13 HE ARG 13 -1.456 -2.547 -8.830 87 1HH1 ARG 13 HH1 ARG 13 -2.150 -0.717 -11.762 88 2HH1 ARG 13 HH1 ARG 13 -0.616 0.085 -11.756 89 1HH2 ARG 13 HH2 ARG 13 0.490 -1.386 -8.784 90 2HH2 ARG 13 HH2 ARG 13 0.879 -0.293 -10.070 91 H CYS 14 HN CYS 14 -6.347 -5.806 -11.469 92 HA CYS 14 HA CYS 14 -4.217 -7.143 -13.025 93 1HB CYS 14 HBS CYS 14 -5.132 -9.230 -12.141 94 2HB CYS 14 HBR CYS 14 -4.611 -8.087 -10.872 95 H GLY 15 HN GLY 15 -7.413 -5.993 -13.344 96 1HA GLY 15 HAR GLY 15 -8.539 -5.713 -15.383 97 2HA GLY 15 HAS GLY 15 -7.390 -6.834 -16.161 98 H GLN 16 HN GLN 16 -8.691 -7.861 -13.140 99 HA GLN 16 HA GLN 16 -10.614 -9.682 -14.467 100 1HB GLN 16 HBS GLN 16 -9.050 -9.841 -12.015 101 2HB GLN 16 HBR GLN 16 -10.789 -10.144 -11.741 102 1HG GLN 16 HGS GLN 16 -9.246 -11.520 -13.940 103 2HG GLN 16 HGR GLN 16 -9.286 -12.150 -12.269 104 1HE2 GLN 16 HE2 GLN 16 -12.506 -13.441 -12.408 105 2HE2 GLN 16 HE2 GLN 16 -11.191 -12.940 -11.400 106 H ALA 17 HN ALA 17 -12.501 -9.954 -12.555 107 HA ALA 17 HA ALA 17 -13.233 -7.421 -11.386 108 1HB ALA 17 HMB ALA 17 -14.582 -8.338 -13.836 109 2HB ALA 17 HMB ALA 17 -15.677 -7.966 -12.480 110 3HB ALA 17 HMB ALA 17 -14.536 -6.731 -13.069 111 H VAL 18 HN VAL 18 -14.652 -7.666 -9.685 112 HA VAL 18 HA VAL 18 -14.564 -10.433 -8.700 113 HB VAL 18 HB VAL 18 -15.082 -8.041 -6.968 114 1HG1 VAL 18 HMG VAL 18 -13.683 -10.686 -6.532 115 2HG1 VAL 18 HMG VAL 18 -13.729 -9.358 -5.347 116 3HG1 VAL 18 HMG VAL 18 -15.240 -10.147 -5.859 117 1HG2 VAL 18 HMG VAL 18 -12.796 -8.271 -8.644 118 2HG2 VAL 18 HMG VAL 18 -13.142 -7.071 -7.375 119 3HG2 VAL 18 HMG VAL 18 -12.289 -8.579 -6.966 120 OH TYR 19 OH TYR 19 -22.912 -14.812 -8.795 121 H TYR 19 HN TYR 19 -16.252 -11.031 -7.055 122 HA TYR 19 HA TYR 19 -18.915 -10.406 -7.980 123 1HB TYR 19 HBR TYR 19 -17.681 -12.548 -6.700 124 2HB TYR 19 HBS TYR 19 -18.751 -11.861 -5.444 125 HD1 TYR 19 HD2 TYR 19 -18.625 -13.482 -8.748 126 HD2 TYR 19 HD1 TYR 19 -21.181 -11.986 -5.695 127 HE1 TYR 19 HE2 TYR 19 -20.505 -14.720 -9.726 128 HE2 TYR 19 HE1 TYR 19 -23.078 -13.198 -6.681 129 HH TYR 19 HH TYR 19 -23.344 -14.148 -9.542 130 H ALA 20 HN ALA 20 -17.789 -8.050 -7.181 131 HA ALA 20 HA ALA 20 -18.199 -6.179 -5.926 132 1HB ALA 20 HMB ALA 20 -20.618 -7.672 -5.787 133 2HB ALA 20 HMB ALA 20 -20.277 -7.017 -4.165 134 3HB ALA 20 HMB ALA 20 -20.363 -5.922 -5.568 135 H ALA 21 HN ALA 21 -16.409 -8.351 -5.146 136 HA ALA 21 HA ALA 21 -16.952 -8.903 -2.353 137 1HB ALA 21 HMB ALA 21 -16.120 -10.456 -4.306 138 2HB ALA 21 HMB ALA 21 -14.514 -9.888 -3.784 139 3HB ALA 21 HMB ALA 21 -15.583 -10.719 -2.627 140 H GLU 22 HN GLU 22 -13.911 -7.966 -4.023 141 HA GLU 22 HA GLU 22 -12.744 -7.767 -1.365 142 1HB GLU 22 HBS GLU 22 -10.693 -7.725 -2.692 143 2HB GLU 22 HBR GLU 22 -11.606 -9.119 -2.878 144 1HG GLU 22 HGS GLU 22 -10.482 -7.814 -4.900 145 2HG GLU 22 HGR GLU 22 -12.020 -8.668 -5.190 146 H LYS 23 HN LYS 23 -14.121 -5.483 -3.326 147 HA LYS 23 HA LYS 23 -11.989 -4.104 -4.374 148 1HB LYS 23 HBR LYS 23 -13.505 -2.334 -4.998 149 2HB LYS 23 HBS LYS 23 -14.316 -3.914 -5.181 150 1HG LYS 23 HGR LYS 23 -14.740 -1.873 -2.965 151 2HG LYS 23 HGS LYS 23 -15.884 -2.324 -4.262 152 1HD LYS 23 HDS LYS 23 -15.886 -4.650 -3.349 153 2HD LYS 23 HDR LYS 23 -14.917 -4.079 -2.018 154 1HE LYS 23 HES LYS 23 -16.649 -3.206 -0.939 155 2HE LYS 23 HER LYS 23 -17.276 -2.438 -2.425 156 1HZ LYS 23 HZC LYS 23 -18.036 -4.726 -3.026 157 2HZ LYS 23 HZA LYS 23 -17.729 -5.176 -1.486 158 3HZ LYS 23 HZB LYS 23 -18.837 -4.015 -1.793 159 H VAL 24 HN VAL 24 -10.498 -2.815 -3.617 160 HA VAL 24 HA VAL 24 -11.113 -1.004 -1.343 161 HB VAL 24 HB VAL 24 -8.691 -0.371 -1.551 162 1HG1 VAL 24 HMG VAL 24 -9.866 -2.653 -0.301 163 2HG1 VAL 24 HMG VAL 24 -8.217 -3.075 -0.822 164 3HG1 VAL 24 HMG VAL 24 -8.485 -1.664 0.231 165 1HG2 VAL 24 HMG VAL 24 -8.827 -2.167 -3.799 166 2HG2 VAL 24 HMG VAL 24 -7.521 -1.069 -3.292 167 3HG2 VAL 24 HMG VAL 24 -7.602 -2.721 -2.632 168 H ILE 25 HN ILE 25 -10.187 1.256 -1.762 169 HA ILE 25 HA ILE 25 -10.087 2.004 -4.604 170 HB ILE 25 HB ILE 25 -11.928 3.377 -2.584 171 1HG1 ILE 25 HG1 ILE 25 -13.439 2.790 -4.806 172 2HG1 ILE 25 HG1 ILE 25 -12.307 1.409 -4.759 173 1HG2 ILE 25 HMG ILE 25 -10.606 4.461 -4.900 174 2HG2 ILE 25 HMG ILE 25 -12.373 4.448 -5.140 175 3HG2 ILE 25 HMG ILE 25 -11.673 5.260 -3.714 176 1HD1 ILE 25 HMD ILE 25 -12.996 1.278 -2.244 177 2HD1 ILE 25 HMD ILE 25 -14.406 2.235 -2.773 178 3HD1 ILE 25 HMD ILE 25 -14.087 0.637 -3.501 179 H GLY 26 HN GLY 26 -8.902 3.889 -4.994 180 1HA GLY 26 HAR GLY 26 -7.916 5.490 -2.768 181 2HA GLY 26 HAS GLY 26 -6.632 4.606 -3.634 182 H ALA 27 HN ALA 27 -7.854 7.526 -3.416 183 HA ALA 27 HA ALA 27 -7.645 9.411 -4.708 184 1HB ALA 27 HMB ALA 27 -5.862 7.508 -5.976 185 2HB ALA 27 HMB ALA 27 -6.626 8.588 -7.170 186 3HB ALA 27 HMB ALA 27 -5.722 9.276 -5.797 187 H GLY 28 HN GLY 28 -7.965 7.140 -7.415 188 1HA GLY 28 HAS GLY 28 -10.882 7.536 -7.512 189 2HA GLY 28 HAR GLY 28 -9.963 8.079 -8.941 190 H LYS 29 HN LYS 29 -8.644 5.455 -7.113 191 HA LYS 29 HA LYS 29 -9.110 3.695 -9.441 192 1HB LYS 29 HBS LYS 29 -7.016 3.881 -7.290 193 2HB LYS 29 HBR LYS 29 -7.285 2.337 -8.150 194 1HG LYS 29 HGR LYS 29 -6.729 4.965 -9.572 195 2HG LYS 29 HGS LYS 29 -5.446 3.822 -9.080 196 1HD LYS 29 HDS LYS 29 -6.584 2.054 -10.403 197 2HD LYS 29 HDR LYS 29 -7.733 3.246 -10.949 198 1HE LYS 29 HES LYS 29 -4.839 3.827 -11.349 199 2HE LYS 29 HER LYS 29 -5.647 2.620 -12.389 200 1HZ LYS 29 HZC LYS 29 -6.771 5.289 -11.964 201 2HZ LYS 29 HZA LYS 29 -5.674 5.001 -13.140 202 3HZ LYS 29 HZB LYS 29 -7.110 4.222 -13.153 203 H SER 30 HN SER 30 -9.175 1.326 -8.944 204 HA SER 30 HA SER 30 -10.131 0.604 -6.285 205 1HB SER 30 HBR SER 30 -12.246 1.030 -7.445 206 2HB SER 30 HBS SER 30 -11.766 -0.111 -8.732 207 HG SER 30 HG SER 30 -12.695 -1.563 -7.660 208 CH2 TRP 31 CH2 TRP 31 -3.206 1.185 -6.740 209 H TRP 31 HN TRP 31 -9.818 -1.573 -5.797 210 HA TRP 31 HA TRP 31 -8.121 -3.101 -7.679 211 1HB TRP 31 HBS TRP 31 -7.085 -2.781 -4.915 212 2HB TRP 31 HBR TRP 31 -6.227 -3.021 -6.462 213 HD1 TRP 31 HD1 TRP 31 -8.435 -0.054 -5.178 214 HE1 TRP 31 HE1 TRP 31 -7.091 2.117 -5.467 215 HE3 TRP 31 HE3 TRP 31 -4.046 -2.100 -6.729 216 HZ2 TRP 31 HZ2 TRP 31 -4.483 2.832 -6.213 217 HZ3 TRP 31 HZ3 TRP 31 -2.158 -0.611 -7.202 218 HH2 TRP 31 HH2 TRP 31 -2.357 1.806 -6.939 219 H HIS 32 HN ZHI 32 -7.361 -5.168 -6.498 220 HA HIS 32 HA ZHI 32 -9.547 -6.283 -4.830 221 1HB HIS 32 HBS ZHI 32 -7.118 -7.655 -6.082 222 2HB HIS 32 HBR ZHI 32 -8.216 -8.431 -4.907 223 HD2 HIS 32 HD2 ZHI 32 -10.454 -9.509 -5.953 224 HE1 HIS 32 HE1 ZHI 32 -9.772 -8.393 -9.955 225 HE2 HIS 32 HE2 ZHI 32 -11.197 -9.786 -8.415 226 H LYS 33 HN LYS 33 -8.943 -7.335 -2.843 227 HA LYS 33 HA LYS 33 -7.264 -5.738 -1.223 228 1HB LYS 33 HBR LYS 33 -7.607 -7.520 0.497 229 2HB LYS 33 HBS LYS 33 -9.104 -6.851 -0.214 230 1HG LYS 33 HGR LYS 33 -9.666 -9.059 -0.301 231 2HG LYS 33 HGS LYS 33 -8.771 -8.967 -1.845 232 1HD LYS 33 HDS LYS 33 -7.718 -10.758 -1.036 233 2HD LYS 33 HDR LYS 33 -6.724 -9.523 -0.311 234 1HE LYS 33 HES LYS 33 -8.971 -10.115 1.400 235 2HE LYS 33 HER LYS 33 -8.044 -11.585 0.988 236 1HZ LYS 33 HZB LYS 33 -6.565 -9.218 1.760 237 2HZ LYS 33 HZC LYS 33 -7.348 -10.034 2.939 238 3HZ LYS 33 HZA LYS 33 -6.227 -10.793 2.026 239 H SER 34 HN SER 34 -6.662 -8.614 -3.099 240 HA SER 34 HA SER 34 -4.124 -9.214 -1.716 241 1HB SER 34 HBS SER 34 -5.717 -10.549 -3.880 242 2HB SER 34 HBR SER 34 -3.971 -10.890 -3.702 243 HG SER 34 HG SER 34 -5.497 -12.350 -2.638 244 H CYS 35 HN CYS 35 -5.409 -7.312 -4.257 245 HA CYS 35 HA CYS 35 -3.038 -7.394 -5.919 246 1HB CYS 35 HBS CYS 35 -5.745 -6.159 -6.045 247 2HB CYS 35 HBR CYS 35 -4.436 -5.395 -6.991 248 H PHE 36 HN PHE 36 -4.083 -5.571 -3.218 249 HA PHE 36 HA PHE 36 -3.015 -3.066 -3.859 250 1HB PHE 36 HBR PHE 36 -4.391 -4.114 -1.657 251 2HB PHE 36 HBS PHE 36 -2.814 -3.607 -0.987 252 HD1 PHE 36 HD2 PHE 36 -2.086 -1.139 -2.230 253 HD2 PHE 36 HD1 PHE 36 -6.027 -2.635 -1.637 254 HE1 PHE 36 HE2 PHE 36 -2.938 1.181 -2.095 255 HE2 PHE 36 HE1 PHE 36 -6.894 -0.346 -1.454 256 HZ PHE 36 HZ PHE 36 -5.356 1.565 -1.701 257 NH1 ARG 37 NH1 ARG 37 -0.091 -8.025 -6.962 258 NH2 ARG 37 NH2 ARG 37 1.910 -9.060 -7.409 259 H ARG 37 HN ARG 37 -1.025 -2.620 -4.389 260 HA ARG 37 HA ARG 37 1.183 -4.140 -3.094 261 1HB ARG 37 HBS ARG 37 0.484 -3.734 -5.827 262 2HB ARG 37 HBR ARG 37 2.004 -2.847 -5.512 263 1HG ARG 37 HGS ARG 37 2.725 -4.955 -6.205 264 2HG ARG 37 HGR ARG 37 2.815 -5.046 -4.423 265 1HD ARG 37 HDS ARG 37 0.968 -6.402 -4.265 266 2HD ARG 37 HDR ARG 37 0.329 -5.895 -5.853 267 HE ARG 37 HE ARG 37 2.812 -7.513 -5.694 268 1HH1 ARG 37 HH1 ARG 37 -0.621 -7.330 -6.475 269 2HH1 ARG 37 HH1 ARG 37 -0.548 -8.652 -7.592 270 1HH2 ARG 37 HH2 ARG 37 2.895 -9.149 -7.261 271 2HH2 ARG 37 HH2 ARG 37 1.441 -9.681 -8.037 272 H CYS 38 HN CYS 38 1.961 -2.914 -1.519 273 HA CYS 38 HA CYS 38 2.448 -0.032 -1.726 274 1HB CYS 38 HBS CYS 38 2.093 -1.239 0.435 275 2HB CYS 38 HBR CYS 38 3.642 -2.083 0.151 276 H ALA 39 HN ALA 39 3.798 0.651 -3.203 277 HA ALA 39 HA ALA 39 6.337 -0.804 -3.675 278 1HB ALA 39 HMB ALA 39 4.662 1.052 -5.183 279 2HB ALA 39 HMB ALA 39 6.382 1.519 -5.170 280 3HB ALA 39 HMB ALA 39 5.903 -0.101 -5.738 281 H LYS 40 HN LYS 40 5.845 0.280 -1.095 282 HA LYS 40 HA LYS 40 8.001 2.344 -1.022 283 1HB LYS 40 HBS LYS 40 5.519 2.889 -0.324 284 2HB LYS 40 HBR LYS 40 5.981 2.033 1.175 285 1HG LYS 40 HGR LYS 40 7.400 3.691 1.852 286 2HG LYS 40 HGS LYS 40 7.855 4.136 0.184 287 1HD LYS 40 HDS LYS 40 5.660 5.205 -0.116 288 2HD LYS 40 HDR LYS 40 5.242 4.790 1.524 289 1HE LYS 40 HES LYS 40 7.569 6.553 0.772 290 2HE LYS 40 HER LYS 40 5.951 7.117 1.277 291 1HZ LYS 40 HZA LYS 40 7.362 5.255 2.993 292 2HZ LYS 40 HZB LYS 40 7.859 6.811 2.983 293 3HZ LYS 40 HZC LYS 40 6.318 6.448 3.386 294 H CYS 41 HN CYS 41 6.458 -0.358 0.739 295 HA CYS 41 HA CYS 41 9.148 -1.005 1.838 296 1HB CYS 41 HBR CYS 41 8.061 -2.644 3.289 297 2HB CYS 41 HBS CYS 41 7.552 -0.967 3.622 298 H GLY 42 HN GLY 42 6.699 -1.710 -0.467 299 1HA GLY 42 HAS GLY 42 7.338 -2.592 -2.580 300 2HA GLY 42 HAR GLY 42 8.715 -3.422 -1.805 301 H LYS 43 HN LYS 43 5.707 -3.588 -0.132 302 HA LYS 43 HA LYS 43 5.757 -6.501 -0.613 303 1HB LYS 43 HBR LYS 43 6.052 -5.251 1.685 304 2HB LYS 43 HBS LYS 43 4.267 -5.187 1.638 305 1HG LYS 43 HGR LYS 43 4.088 -7.567 1.627 306 2HG LYS 43 HGS LYS 43 5.836 -7.765 1.311 307 1HD LYS 43 HDS LYS 43 4.954 -6.360 3.795 308 2HD LYS 43 HDR LYS 43 4.775 -8.090 3.696 309 1HE LYS 43 HES LYS 43 6.951 -8.486 3.928 310 2HE LYS 43 HER LYS 43 7.389 -7.175 2.796 311 1HZ LYS 43 HZC LYS 43 6.497 -6.671 5.545 312 2HZ LYS 43 HZA LYS 43 8.071 -6.861 5.149 313 3HZ LYS 43 HZB LYS 43 7.213 -5.625 4.515 314 H SER 44 HN SER 44 3.912 -7.721 -0.882 315 HA SER 44 HA SER 44 1.406 -6.467 -1.742 316 1HB SER 44 HBR SER 44 1.746 -9.341 -0.889 317 2HB SER 44 HBS SER 44 0.554 -8.619 -2.008 318 HG SER 44 HG SER 44 2.572 -9.949 -2.707 319 H LEU 45 HN LEU 45 -0.386 -6.215 -0.516 320 HA LEU 45 HA LEU 45 0.368 -5.679 2.286 321 1HB LEU 45 HBS LEU 45 -0.902 -4.331 0.096 322 2HB LEU 45 HBR LEU 45 -2.046 -4.421 1.461 323 HG LEU 45 HG LEU 45 0.587 -2.969 1.271 324 1HD1 LEU 45 HMD LEU 45 -2.147 -2.315 1.062 325 2HD1 LEU 45 HMD LEU 45 -1.593 -1.676 2.631 326 3HD1 LEU 45 HMD LEU 45 -0.750 -1.210 1.131 327 1HD2 LEU 45 HMD LEU 45 -0.446 -4.363 3.587 328 2HD2 LEU 45 HMD LEU 45 1.040 -3.402 3.406 329 3HD2 LEU 45 HMD LEU 45 -0.492 -2.603 3.847 330 H GLU 46 HN GLU 46 -2.068 -5.095 3.327 331 HA GLU 46 HA GLU 46 -3.164 -7.852 3.738 332 1HB GLU 46 HBR GLU 46 -2.456 -5.596 5.619 333 2HB GLU 46 HBS GLU 46 -3.516 -6.826 6.041 334 1HG GLU 46 HGS GLU 46 -0.611 -7.135 5.408 335 2HG GLU 46 HGR GLU 46 -1.419 -7.616 6.924 336 H SER 47 HN SER 47 -5.284 -7.787 4.926 337 HA SER 47 HA SER 47 -7.273 -6.137 3.678 338 1HB SER 47 HBS SER 47 -8.790 -7.019 5.349 339 2HB SER 47 HBR SER 47 -7.809 -8.325 4.625 340 HG SER 47 HG SER 47 -8.273 -8.167 7.048 341 H THR 48 HN THR 48 -4.980 -5.620 6.166 342 HA THR 48 HA THR 48 -6.199 -3.554 7.637 343 HB THR 48 HB THR 48 -3.959 -2.828 8.249 344 HG1 THR 48 HG1 THR 48 -2.320 -3.476 7.267 345 1HG2 THR 48 HMG THR 48 -4.618 -5.028 9.168 346 2HG2 THR 48 HMG THR 48 -3.790 -5.819 7.802 347 3HG2 THR 48 HMG THR 48 -2.855 -4.855 8.974 348 H THR 49 HN THR 49 -4.994 -1.249 7.453 349 HA THR 49 HA THR 49 -6.428 -0.159 5.195 350 HB THR 49 HB THR 49 -4.822 1.612 7.055 351 HG1 THR 49 HG1 THR 49 -6.222 1.395 8.499 352 1HG2 THR 49 HMG THR 49 -7.381 1.763 5.558 353 2HG2 THR 49 HMG THR 49 -7.319 2.589 7.135 354 3HG2 THR 49 HMG THR 49 -6.145 3.010 5.862 355 H LEU 50 HN LEU 50 -5.306 2.036 4.365 356 HA LEU 50 HA LEU 50 -2.553 1.471 3.421 357 1HB LEU 50 HBR LEU 50 -3.565 1.781 1.073 358 2HB LEU 50 HBS LEU 50 -3.742 0.211 1.907 359 HG LEU 50 HG LEU 50 -6.049 1.640 2.573 360 1HD1 LEU 50 HMD LEU 50 -5.021 2.375 -0.114 361 2HD1 LEU 50 HMD LEU 50 -6.728 1.870 -0.032 362 3HD1 LEU 50 HMD LEU 50 -6.153 3.231 0.964 363 1HD2 LEU 50 HMD LEU 50 -5.301 -0.578 0.679 364 2HD2 LEU 50 HMD LEU 50 -6.174 -0.653 2.232 365 3HD2 LEU 50 HMD LEU 50 -6.987 -0.010 0.782 366 H ALA 51 HN ALA 51 -2.411 3.248 1.392 367 HA ALA 51 HA ALA 51 -3.688 5.751 2.024 368 1HB ALA 51 HMB ALA 51 -0.792 5.342 2.709 369 2HB ALA 51 HMB ALA 51 -1.369 6.926 2.131 370 3HB ALA 51 HMB ALA 51 -2.070 6.205 3.603 371 H ASP 52 HN ASP 52 -4.408 5.935 0.010 372 HA ASP 52 HA ASP 52 -2.615 5.682 -2.283 373 1HB ASP 52 HBS ASP 52 -4.488 6.191 -3.654 374 2HB ASP 52 HBR ASP 52 -4.944 4.954 -2.448 375 H LYS 53 HN LYS 53 -2.259 7.416 -3.773 376 HA LYS 53 HA LYS 53 -2.418 10.182 -3.053 377 1HB LYS 53 HBR LYS 53 -0.975 9.444 -1.195 378 2HB LYS 53 HBS LYS 53 0.193 8.789 -2.377 379 1HG LYS 53 HGR LYS 53 1.182 10.816 -2.014 380 2HG LYS 53 HGS LYS 53 0.047 11.305 -3.304 381 1HD LYS 53 HDS LYS 53 -1.128 12.622 -1.973 382 2HD LYS 53 HDR LYS 53 -1.188 11.432 -0.703 383 1HE LYS 53 HES LYS 53 -0.050 13.139 0.322 384 2HE LYS 53 HER LYS 53 1.266 12.074 -0.250 385 1HZ LYS 53 HZC LYS 53 0.342 14.221 -1.976 386 2HZ LYS 53 HZA LYS 53 1.314 14.597 -0.718 387 3HZ LYS 53 HZB LYS 53 1.825 13.547 -1.859 388 H ASP 54 HN ASP 54 -2.386 11.027 -4.992 389 HA ASP 54 HA ASP 54 -1.817 11.525 -7.133 390 1HB ASP 54 HBR ASP 54 0.424 12.046 -7.449 391 2HB ASP 54 HBS ASP 54 0.104 12.247 -5.703 392 H GLY 55 HN GLY 55 -2.475 8.663 -6.487 393 1HA GLY 55 HAR GLY 55 -3.241 7.269 -8.237 394 2HA GLY 55 HAS GLY 55 -1.864 7.786 -9.245 395 H GLU 56 HN GLU 56 -0.050 7.422 -6.840 396 HA GLU 56 HA GLU 56 0.134 4.439 -6.854 397 1HB GLU 56 HBR GLU 56 2.410 4.789 -6.133 398 2HB GLU 56 HBS GLU 56 2.062 5.484 -7.620 399 1HG GLU 56 HGS GLU 56 1.725 7.713 -6.601 400 2HG GLU 56 HGR GLU 56 2.345 7.096 -5.045 401 H ILE 57 HN ILE 57 1.409 3.972 -4.568 402 HA ILE 57 HA ILE 57 -0.342 4.889 -2.376 403 HB ILE 57 HB ILE 57 -1.366 2.659 -2.142 404 1HG1 ILE 57 HG1 ILE 57 0.216 1.990 -4.649 405 2HG1 ILE 57 HG1 ILE 57 0.393 1.275 -3.022 406 1HG2 ILE 57 HMG ILE 57 -2.536 4.351 -3.492 407 2HG2 ILE 57 HMG ILE 57 -1.765 3.690 -4.958 408 3HG2 ILE 57 HMG ILE 57 -2.896 2.683 -4.015 409 1HD1 ILE 57 HMD ILE 57 -2.317 0.945 -3.941 410 2HD1 ILE 57 HMD ILE 57 -1.175 0.340 -5.171 411 3HD1 ILE 57 HMD ILE 57 -1.105 -0.290 -3.504 412 OH TYR 58 OH TYR 58 1.863 9.067 2.763 413 H TYR 58 HN TYR 58 0.419 4.409 -0.395 414 HA TYR 58 HA TYR 58 2.279 2.165 -0.155 415 1HB TYR 58 HBR TYR 58 3.606 3.304 1.623 416 2HB TYR 58 HBS TYR 58 3.842 3.999 -0.005 417 HD1 TYR 58 HD2 TYR 58 2.681 6.167 -0.563 418 HD2 TYR 58 HD1 TYR 58 2.863 4.689 3.421 419 HE1 TYR 58 HE2 TYR 58 2.132 8.404 0.282 420 HE2 TYR 58 HE1 TYR 58 2.351 6.933 4.283 421 HH TYR 58 HH TYR 58 2.311 9.122 3.754 422 H CYS 59 HN CYS 59 2.461 1.720 2.369 423 HA CYS 59 HA CYS 59 -0.391 1.132 2.688 424 1HB CYS 59 HBR CYS 59 0.135 -1.014 3.284 425 2HB CYS 59 HBS CYS 59 1.168 -0.580 1.900 426 H LYS 60 HN LYS 60 -1.326 0.494 4.681 427 HA LYS 60 HA LYS 60 -0.582 2.288 6.919 428 1HB LYS 60 HBS LYS 60 -3.015 1.772 6.229 429 2HB LYS 60 HBR LYS 60 -2.727 0.159 6.941 430 1HG LYS 60 HGR LYS 60 -1.834 2.036 8.863 431 2HG LYS 60 HGS LYS 60 -3.391 2.657 8.245 432 1HD LYS 60 HDS LYS 60 -4.166 0.177 8.576 433 2HD LYS 60 HDR LYS 60 -2.791 0.088 9.642 434 1HE LYS 60 HES LYS 60 -5.195 1.873 9.897 435 2HE LYS 60 HER LYS 60 -4.612 0.598 11.003 436 1HZ LYS 60 HZB LYS 60 -2.542 2.138 11.038 437 2HZ LYS 60 HZC LYS 60 -3.618 3.295 10.628 438 3HZ LYS 60 HZA LYS 60 -3.821 2.441 12.005 439 H GLY 61 HN GLY 61 -0.032 -0.851 5.645 440 1HA GLY 61 HAR GLY 61 1.112 -2.135 7.916 441 2HA GLY 61 HAS GLY 61 1.576 -2.371 6.209 442 H CYS 62 HN CYS 62 1.922 0.789 6.356 443 HA CYS 62 HA CYS 62 4.743 0.615 7.172 444 1HB CYS 62 HBS CYS 62 3.201 1.673 4.918 445 2HB CYS 62 HBR CYS 62 4.396 2.836 5.556 446 OH TYR 63 OH TYR 63 0.412 9.932 10.703 447 H TYR 63 HN TYR 63 2.107 3.013 6.976 448 HA TYR 63 HA TYR 63 3.026 4.789 8.980 449 1HB TYR 63 HBS TYR 63 0.948 4.849 7.324 450 2HB TYR 63 HBR TYR 63 0.102 4.162 8.739 451 HD1 TYR 63 HD2 TYR 63 0.033 5.463 10.864 452 HD2 TYR 63 HD1 TYR 63 1.655 7.171 7.323 453 HE1 TYR 63 HE2 TYR 63 -0.184 7.699 11.854 454 HE2 TYR 63 HE1 TYR 63 1.455 9.415 8.307 455 HH TYR 63 HH TYR 63 1.394 10.395 10.620 456 H ALA 64 HN ALA 64 1.962 1.533 9.156 457 HA ALA 64 HA ALA 64 1.726 1.637 12.095 458 1HB ALA 64 HMB ALA 64 0.291 0.149 10.684 459 2HB ALA 64 HMB ALA 64 1.757 -0.775 10.266 460 3HB ALA 64 HMB ALA 64 1.215 -0.684 11.961 461 H LYS 65 HN LYS 65 3.718 -0.151 9.702 462 HA LYS 65 HA LYS 65 5.359 -1.340 11.588 463 1HB LYS 65 HBS LYS 65 5.190 -2.068 9.246 464 2HB LYS 65 HBR LYS 65 6.101 -0.619 8.733 465 1HG LYS 65 HGR LYS 65 7.904 -1.968 8.846 466 2HG LYS 65 HGS LYS 65 7.791 -1.704 10.610 467 1HD LYS 65 HDS LYS 65 7.043 -3.768 11.043 468 2HD LYS 65 HDR LYS 65 6.080 -3.844 9.594 469 1HE LYS 65 HES LYS 65 9.073 -4.020 9.450 470 2HE LYS 65 HER LYS 65 8.046 -5.439 9.804 471 1HZ LYS 65 HZB LYS 65 6.850 -4.895 7.741 472 2HZ LYS 65 HZC LYS 65 7.970 -3.756 7.399 473 3HZ LYS 65 HZA LYS 65 8.406 -5.327 7.495 474 H ASN 66 HN ASN 66 5.407 1.905 10.463 475 HA ASN 66 HA ASN 66 7.754 2.343 12.216 476 1HB ASN 66 HBR ASN 66 8.298 4.357 10.848 477 2HB ASN 66 HBS ASN 66 8.620 2.768 10.092 478 1HD2 ASN 66 HD2 ASN 66 5.611 5.210 8.633 479 2HD2 ASN 66 HD2 ASN 66 6.171 5.386 10.262 480 H PHE 67 HN PHE 67 5.627 2.197 13.543 481 HA PHE 67 HA PHE 67 4.193 4.696 13.832 482 1HB PHE 67 HBR PHE 67 3.408 3.829 15.981 483 2HB PHE 67 HBS PHE 67 3.197 2.610 14.691 484 HD1 PHE 67 HD2 PHE 67 5.125 0.772 14.543 485 HD2 PHE 67 HD1 PHE 67 4.368 3.279 17.904 486 HE1 PHE 67 HE2 PHE 67 6.355 -0.811 15.993 487 HE2 PHE 67 HE1 PHE 67 5.618 1.746 19.356 488 HZ PHE 67 HZ PHE 67 6.657 -0.273 18.394 489 H GLY 68 HN GLY 68 4.268 5.702 16.132 490 1HA GLY 68 HAR GLY 68 7.066 6.700 16.363 491 2HA GLY 68 HAS GLY 68 5.583 7.635 16.702 492 HA PRO 69 HA PRO 69 7.342 5.282 20.492 493 1HB PRO 69 HBS PRO 69 9.203 7.053 21.292 494 2HB PRO 69 HBR PRO 69 9.520 5.571 20.659 495 1HG PRO 69 HGS PRO 69 9.779 8.084 19.468 496 2HG PRO 69 HGR PRO 69 10.492 6.646 19.009 497 1HD PRO 69 HDS PRO 69 8.440 7.819 17.742 498 2HD PRO 69 HDR PRO 69 8.910 6.245 17.540 499 H LYS 70 HN LYS 70 6.518 8.465 19.738 500 HA LYS 70 HA LYS 70 5.043 9.916 20.719 501 1HB LYS 70 HBR LYS 70 3.727 7.737 20.892 502 2HB LYS 70 HBS LYS 70 4.272 7.669 22.592 503 1HG LYS 70 HGR LYS 70 3.126 10.273 21.863 504 2HG LYS 70 HGS LYS 70 1.977 8.921 21.652 505 1HD LYS 70 HDS LYS 70 1.846 8.463 23.846 506 2HD LYS 70 HDR LYS 70 3.516 8.861 24.142 507 1HE LYS 70 HES LYS 70 2.346 11.303 23.476 508 2HE LYS 70 HER LYS 70 1.164 10.464 24.519 509 1HZ LYS 70 HZA LYS 70 3.982 10.569 25.268 510 2HZ LYS 70 HZB LYS 70 3.004 11.839 25.584 511 3HZ LYS 70 HZC LYS 70 2.669 10.373 26.221 512 H GLY 71 HN GLY 71 7.788 9.441 21.806 513 1HA GLY 71 HAS GLY 71 8.557 11.326 23.181 514 2HA GLY 71 HAR GLY 71 7.324 10.874 24.387 515 H PHE 72 HN PHE 72 9.940 9.244 22.542 516 HA PHE 72 HA PHE 72 11.088 8.381 25.142 517 1HB PHE 72 HBS PHE 72 10.086 6.458 23.602 518 2HB PHE 72 HBR PHE 72 11.613 6.696 22.703 519 HD1 PHE 72 HD1 PHE 72 10.618 6.727 26.263 520 HD2 PHE 72 HD2 PHE 72 13.180 4.993 23.333 521 HE1 PHE 72 HE1 PHE 72 11.746 5.457 28.033 522 HE2 PHE 72 HE2 PHE 72 14.332 3.698 25.098 523 HZ PHE 72 HZ PHE 72 13.643 3.987 27.462 524 H GLY 73 HN GLY 73 11.757 8.786 21.645 525 1HA GLY 73 HAS GLY 73 13.432 9.907 20.534 526 2HA GLY 73 HAR GLY 73 13.513 10.931 21.992 527 H PHE 74 HN PHE 74 14.056 7.506 22.299 528 HA PHE 74 HA PHE 74 15.868 6.270 22.920 529 1HB PHE 74 HBS PHE 74 16.776 7.953 20.720 530 2HB PHE 74 HBR PHE 74 18.106 7.615 21.865 531 HD1 PHE 74 HD2 PHE 74 17.279 4.815 22.755 532 HD2 PHE 74 HD1 PHE 74 17.395 6.700 18.936 533 HE1 PHE 74 HE2 PHE 74 17.491 2.600 21.676 534 HE2 PHE 74 HE1 PHE 74 17.602 4.515 17.840 535 HZ PHE 74 HZ PHE 74 17.589 2.459 19.202 536 H GLY 75 HN GLY 75 18.045 6.315 23.996 537 1HA GLY 75 HAS GLY 75 18.036 8.487 26.053 538 2HA GLY 75 HAR GLY 75 18.145 6.752 26.449 539 H GLN 76 HN GLN 76 19.725 8.099 23.621 540 HA GLN 76 HA GLN 76 22.242 8.481 25.082 541 1HB GLN 76 HBR GLN 76 22.025 6.684 22.659 542 2HB GLN 76 HBS GLN 76 23.550 7.391 23.264 543 1HG GLN 76 HGS GLN 76 21.711 5.595 24.871 544 2HG GLN 76 HGR GLN 76 23.162 5.044 23.986 545 1HE2 GLN 76 HE2 GLN 76 24.034 5.511 27.546 546 2HE2 GLN 76 HE2 GLN 76 22.874 4.574 26.665 547 H GLY 77 HN GLY 77 21.854 10.652 24.840 548 1HA GLY 77 HAS GLY 77 22.139 11.748 22.081 549 2HA GLY 77 HAR GLY 77 20.764 12.229 23.111 550 H ALA 78 HN ALA 78 22.849 13.912 22.020 551 HA ALA 78 HA ALA 78 23.727 15.088 24.606 552 1HB ALA 78 HMB ALA 78 25.277 14.800 22.047 553 2HB ALA 78 HMB ALA 78 25.568 16.177 23.139 554 3HB ALA 78 HMB ALA 78 25.786 14.509 23.729 555 H GLY 79 HN GLY 79 23.300 17.207 24.854 556 1HA GLY 79 HAS GLY 79 21.965 18.713 22.671 557 2HA GLY 79 HAR GLY 79 21.013 18.264 24.110 558 H ALA 80 HN ALA 80 24.421 18.870 24.463 559 HA ALA 80 HA ALA 80 23.885 21.659 25.365 560 1HB ALA 80 HMB ALA 80 24.935 19.514 26.896 561 2HB ALA 80 HMB ALA 80 26.281 20.627 26.539 562 3HB ALA 80 HMB ALA 80 24.807 21.238 27.330 563 H LEU 81 HN LEU 81 26.928 19.873 25.020 564 HA LEU 81 HA LEU 81 27.467 21.328 22.485 565 1HB LEU 81 HBS LEU 81 28.746 22.480 24.082 566 2HB LEU 81 HBR LEU 81 29.235 20.974 24.907 567 HG LEU 81 HG LEU 81 30.141 21.111 22.129 568 1HD1 LEU 81 HMD LEU 81 30.723 23.332 24.050 569 2HD1 LEU 81 HMD LEU 81 32.050 22.710 23.038 570 3HD1 LEU 81 HMD LEU 81 30.578 23.361 22.275 571 1HD2 LEU 81 HMD LEU 81 30.712 19.672 24.307 572 2HD2 LEU 81 HMD LEU 81 31.916 19.993 23.033 573 3HD2 LEU 81 HMD LEU 81 31.917 20.968 24.525 574 H ILE 82 HN ILE 82 28.803 18.729 24.566 575 HA ILE 82 HA ILE 82 27.877 16.661 22.899 576 HB ILE 82 HB ILE 82 29.662 17.585 21.355 577 1HG1 ILE 82 HG1 ILE 82 28.735 15.282 21.281 578 2HG1 ILE 82 HG1 ILE 82 30.397 15.408 20.638 579 1HG2 ILE 82 HMG ILE 82 31.320 18.129 23.141 580 2HG2 ILE 82 HMG ILE 82 31.640 16.381 23.298 581 3HG2 ILE 82 HMG ILE 82 31.981 17.216 21.759 582 1HD1 ILE 82 HMD ILE 82 30.877 14.751 23.244 583 2HD1 ILE 82 HMD ILE 82 29.351 13.882 22.932 584 3HD1 ILE 82 HMD ILE 82 30.774 13.587 21.897 585 H HIS 83 HN HIS 83 27.335 15.459 24.565 586 HA HIS 83 HA HIS 83 29.348 14.451 26.441 587 1HB HIS 83 HBS HIS 83 27.262 16.489 27.250 588 2HB HIS 83 HBR HIS 83 27.788 15.218 28.391 589 HD1 HIS 83 HD1 HIS 83 29.198 18.199 26.437 590 HD2 HIS 83 HD2 HIS 83 30.207 15.644 29.569 591 HE1 HIS 83 HE1 HIS 83 31.192 19.215 27.564 592 HE2 HIS 83 HE2 HIS 83 31.794 17.684 29.473 593 H SER 84 HN SER 84 28.896 12.430 26.802 594 HA SER 84 HA SER 84 26.190 11.467 26.096 595 1HB SER 84 HBS SER 84 28.899 10.548 25.596 596 2HB SER 84 HBR SER 84 27.875 9.262 26.296 597 HG SER 84 HG SER 84 26.460 9.313 24.706 598 H GLN 85 HN GLN 85 24.947 11.415 27.832 599 HA GLN 85 HA GLN 85 25.364 9.244 29.612 600 1HB GLN 85 HBR GLN 85 26.762 11.044 30.738 601 2HB GLN 85 HBS GLN 85 25.217 11.876 31.077 602 1HG GLN 85 HGS GLN 85 26.047 10.496 32.964 603 2HG GLN 85 HGR GLN 85 24.429 10.017 32.376 604 1HE2 GLN 85 HE2 GLN 85 25.284 6.728 31.913 605 2HE2 GLN 85 HE2 GLN 85 24.099 7.946 32.243 Start of MODEL 9 Raw file had 605 H/Q atoms Start of MODEL 9 1 1H MET 1 HNC MET 1 -12.234 2.164 -16.527 2 2H MET 1 HNB MET 1 -13.435 2.193 -17.634 3 3H MET 1 HN MET 1 -11.876 2.222 -18.120 4 HA MET 1 HA MET 1 -11.500 4.334 -17.203 5 1HB MET 1 HBR MET 1 -13.239 5.631 -18.561 6 2HB MET 1 HBS MET 1 -12.205 4.465 -19.434 7 1HG MET 1 HGS MET 1 -14.031 2.786 -19.338 8 2HG MET 1 HGR MET 1 -15.046 3.958 -18.462 9 1HE MET 1 HME MET 1 -16.360 2.952 -20.343 10 2HE MET 1 HME MET 1 -17.015 4.307 -21.297 11 3HE MET 1 HME MET 1 -15.988 3.080 -22.081 12 H ALA 2 HN ALA 2 -12.363 6.210 -16.149 13 HA ALA 2 HA ALA 2 -13.452 7.293 -14.449 14 1HB ALA 2 HMB ALA 2 -15.205 7.095 -16.202 15 2HB ALA 2 HMB ALA 2 -15.792 5.618 -15.396 16 3HB ALA 2 HMB ALA 2 -15.846 7.180 -14.541 17 H GLN 3 HN GLN 3 -15.304 6.763 -12.644 18 HA GLN 3 HA GLN 3 -14.264 4.486 -11.081 19 1HB GLN 3 HBS GLN 3 -15.513 5.313 -9.226 20 2HB GLN 3 HBR GLN 3 -14.555 6.645 -9.932 21 1HG GLN 3 HGS GLN 3 -17.430 6.239 -10.717 22 2HG GLN 3 HGR GLN 3 -17.013 7.065 -9.190 23 1HE2 GLN 3 HE2 GLN 3 -16.087 10.075 -10.621 24 2HE2 GLN 3 HE2 GLN 3 -16.285 9.108 -9.198 25 H LYS 4 HN LYS 4 -15.614 2.877 -10.263 26 HA LYS 4 HA LYS 4 -18.049 2.377 -11.912 27 1HB LYS 4 HBR LYS 4 -17.124 -0.079 -11.798 28 2HB LYS 4 HBS LYS 4 -16.579 1.060 -13.062 29 1HG LYS 4 HGR LYS 4 -14.576 1.570 -11.611 30 2HG LYS 4 HGS LYS 4 -15.093 0.236 -10.542 31 1HD LYS 4 HDS LYS 4 -13.457 -0.680 -11.926 32 2HD LYS 4 HDR LYS 4 -14.997 -1.296 -12.463 33 1HE LYS 4 HES LYS 4 -14.653 0.988 -14.001 34 2HE LYS 4 HER LYS 4 -13.032 0.243 -13.905 35 1HZ LYS 4 HZC LYS 4 -15.475 -1.203 -14.665 36 2HZ LYS 4 HZA LYS 4 -14.400 -0.589 -15.731 37 3HZ LYS 4 HZB LYS 4 -13.946 -1.776 -14.706 38 H VAL 5 HN VAL 5 -19.727 1.865 -10.735 39 HA VAL 5 HA VAL 5 -19.548 -0.175 -8.743 40 HB VAL 5 HB VAL 5 -18.851 1.574 -7.287 41 1HG1 VAL 5 HMG VAL 5 -19.669 3.530 -8.496 42 2HG1 VAL 5 HMG VAL 5 -21.342 3.119 -8.052 43 3HG1 VAL 5 HMG VAL 5 -20.172 3.570 -6.789 44 1HG2 VAL 5 HMG VAL 5 -20.605 -0.159 -6.573 45 2HG2 VAL 5 HMG VAL 5 -20.324 1.247 -5.517 46 3HG2 VAL 5 HMG VAL 5 -21.752 1.203 -6.580 47 H GLY 6 HN GLY 6 -21.197 -1.403 -9.146 48 1HA GLY 6 HAR GLY 6 -23.844 -0.912 -9.140 49 2HA GLY 6 HAS GLY 6 -23.427 -0.446 -10.811 50 H GLY 7 HN GLY 7 -23.559 -3.066 -8.466 51 1HA GLY 7 HAS GLY 7 -24.599 -5.117 -9.164 52 2HA GLY 7 HAR GLY 7 -23.782 -4.969 -10.743 53 H SER 8 HN SER 8 -21.414 -5.147 -10.757 54 HA SER 8 HA SER 8 -20.342 -6.725 -8.472 55 1HB SER 8 HBR SER 8 -18.619 -7.422 -10.369 56 2HB SER 8 HBS SER 8 -20.137 -8.315 -10.059 57 HG SER 8 HG SER 8 -19.417 -7.690 -12.325 58 H ASP 9 HN ASP 9 -17.752 -6.612 -8.821 59 HA ASP 9 HA ASP 9 -17.071 -3.744 -9.145 60 1HB ASP 9 HBR ASP 9 -16.019 -5.808 -7.285 61 2HB ASP 9 HBS ASP 9 -14.888 -4.588 -7.935 62 H GLY 10 HN GLY 10 -14.375 -3.984 -9.551 63 1HA GLY 10 HAS GLY 10 -13.530 -6.114 -11.156 64 2HA GLY 10 HAR GLY 10 -14.001 -4.808 -12.277 65 H CYS 11 HN CYS 11 -11.454 -5.549 -12.344 66 HA CYS 11 HA CYS 11 -9.891 -3.761 -10.554 67 1HB CYS 11 HBS CYS 11 -10.129 -6.305 -10.114 68 2HB CYS 11 HBR CYS 11 -9.053 -6.478 -11.529 69 HA PRO 12 HA PRO 12 -7.882 -2.361 -14.296 70 1HB PRO 12 HBR PRO 12 -6.512 -0.700 -12.511 71 2HB PRO 12 HBS PRO 12 -7.440 -0.264 -13.793 72 1HG PRO 12 HGS PRO 12 -8.120 0.066 -11.257 73 2HG PRO 12 HGR PRO 12 -9.187 0.116 -12.537 74 1HD PRO 12 HDS PRO 12 -8.849 -1.912 -10.626 75 2HD PRO 12 HDR PRO 12 -10.131 -1.656 -11.639 76 NH1 ARG 13 NH1 ARG 13 -2.166 -1.593 -11.759 77 NH2 ARG 13 NH2 ARG 13 -0.254 -1.295 -10.522 78 H ARG 13 HN ARG 13 -6.899 -3.936 -11.544 79 HA ARG 13 HA ARG 13 -4.068 -3.824 -12.176 80 1HB ARG 13 HBS ARG 13 -5.571 -4.126 -9.853 81 2HB ARG 13 HBR ARG 13 -4.837 -5.736 -10.108 82 1HG ARG 13 HGS ARG 13 -3.256 -4.677 -8.792 83 2HG ARG 13 HGR ARG 13 -2.627 -4.388 -10.440 84 1HD ARG 13 HDS ARG 13 -4.069 -2.222 -10.286 85 2HD ARG 13 HDR ARG 13 -3.947 -2.511 -8.527 86 HE ARG 13 HE ARG 13 -1.671 -2.011 -8.617 87 1HH1 ARG 13 HH1 ARG 13 -3.127 -1.862 -11.824 88 2HH1 ARG 13 HH1 ARG 13 -1.686 -1.257 -12.570 89 1HH2 ARG 13 HH2 ARG 13 0.233 -1.340 -9.650 90 2HH2 ARG 13 HH2 ARG 13 0.215 -0.960 -11.340 91 H CYS 14 HN CYS 14 -6.294 -6.568 -11.532 92 HA CYS 14 HA CYS 14 -4.359 -8.331 -12.931 93 1HB CYS 14 HBS CYS 14 -5.619 -10.193 -11.968 94 2HB CYS 14 HBR CYS 14 -4.916 -9.098 -10.746 95 H GLY 15 HN GLY 15 -7.385 -6.741 -13.277 96 1HA GLY 15 HAR GLY 15 -8.685 -6.554 -15.179 97 2HA GLY 15 HAS GLY 15 -7.728 -7.858 -15.932 98 H GLN 16 HN GLN 16 -9.452 -7.964 -12.822 99 HA GLN 16 HA GLN 16 -11.371 -9.895 -14.019 100 1HB GLN 16 HBS GLN 16 -9.769 -9.966 -11.526 101 2HB GLN 16 HBR GLN 16 -11.456 -10.540 -11.416 102 1HG GLN 16 HGS GLN 16 -9.692 -11.523 -13.634 103 2HG GLN 16 HGR GLN 16 -9.505 -12.195 -11.990 104 1HE2 GLN 16 HE2 GLN 16 -12.988 -13.384 -11.980 105 2HE2 GLN 16 HE2 GLN 16 -12.051 -12.256 -11.059 106 H ALA 17 HN ALA 17 -13.489 -9.819 -13.487 107 HA ALA 17 HA ALA 17 -14.434 -7.454 -11.945 108 1HB ALA 17 HMB ALA 17 -15.794 -9.329 -13.888 109 2HB ALA 17 HMB ALA 17 -16.684 -8.211 -12.822 110 3HB ALA 17 HMB ALA 17 -15.539 -7.571 -14.028 111 H VAL 18 HN VAL 18 -15.663 -7.707 -10.142 112 HA VAL 18 HA VAL 18 -15.105 -10.286 -8.810 113 HB VAL 18 HB VAL 18 -15.579 -7.619 -7.482 114 1HG1 VAL 18 HMG VAL 18 -14.830 -10.292 -6.572 115 2HG1 VAL 18 HMG VAL 18 -13.710 -9.024 -6.017 116 3HG1 VAL 18 HMG VAL 18 -15.449 -8.892 -5.662 117 1HG2 VAL 18 HMG VAL 18 -13.193 -8.555 -8.970 118 2HG2 VAL 18 HMG VAL 18 -13.785 -6.908 -8.647 119 3HG2 VAL 18 HMG VAL 18 -12.906 -7.801 -7.383 120 OH TYR 19 OH TYR 19 -14.211 -15.727 -9.244 121 H TYR 19 HN TYR 19 -16.575 -11.407 -7.699 122 HA TYR 19 HA TYR 19 -19.136 -11.356 -8.833 123 1HB TYR 19 HBS TYR 19 -18.632 -12.758 -6.214 124 2HB TYR 19 HBR TYR 19 -19.596 -13.278 -7.625 125 HD1 TYR 19 HD2 TYR 19 -17.979 -13.365 -9.862 126 HD2 TYR 19 HD1 TYR 19 -16.753 -14.098 -5.856 127 HE1 TYR 19 HE2 TYR 19 -16.051 -14.636 -10.693 128 HE2 TYR 19 HE1 TYR 19 -14.834 -15.396 -6.674 129 HH TYR 19 HH TYR 19 -13.923 -16.393 -8.433 130 H ALA 20 HN ALA 20 -18.632 -11.205 -5.304 131 HA ALA 20 HA ALA 20 -20.920 -9.383 -4.965 132 1HB ALA 20 HMB ALA 20 -18.943 -10.647 -3.053 133 2HB ALA 20 HMB ALA 20 -20.191 -9.472 -2.565 134 3HB ALA 20 HMB ALA 20 -20.669 -11.036 -3.273 135 H ALA 21 HN ALA 21 -17.759 -9.160 -3.386 136 HA ALA 21 HA ALA 21 -16.575 -7.313 -5.097 137 1HB ALA 21 HMB ALA 21 -18.122 -6.034 -2.844 138 2HB ALA 21 HMB ALA 21 -16.687 -5.268 -3.572 139 3HB ALA 21 HMB ALA 21 -18.113 -5.626 -4.579 140 H GLU 22 HN GLU 22 -14.503 -7.518 -4.719 141 HA GLU 22 HA GLU 22 -13.565 -7.684 -1.891 142 1HB GLU 22 HBR GLU 22 -11.852 -8.617 -4.138 143 2HB GLU 22 HBS GLU 22 -11.819 -8.987 -2.502 144 1HG GLU 22 HGS GLU 22 -14.338 -9.889 -3.471 145 2HG GLU 22 HGR GLU 22 -13.076 -10.596 -4.516 146 H LYS 23 HN LYS 23 -14.291 -5.530 -3.921 147 HA LYS 23 HA LYS 23 -11.681 -4.619 -4.919 148 1HB LYS 23 HBR LYS 23 -14.221 -4.762 -6.032 149 2HB LYS 23 HBS LYS 23 -14.051 -3.031 -5.627 150 1HG LYS 23 HGR LYS 23 -11.646 -4.072 -6.915 151 2HG LYS 23 HGS LYS 23 -13.103 -4.334 -7.916 152 1HD LYS 23 HDS LYS 23 -12.290 -1.680 -6.730 153 2HD LYS 23 HDR LYS 23 -11.877 -2.218 -8.334 154 1HE LYS 23 HES LYS 23 -13.736 -1.174 -8.968 155 2HE LYS 23 HER LYS 23 -14.547 -2.645 -8.360 156 1HZ LYS 23 HZB LYS 23 -13.980 -0.550 -6.452 157 2HZ LYS 23 HZC LYS 23 -15.177 -0.264 -7.527 158 3HZ LYS 23 HZA LYS 23 -15.257 -1.565 -6.542 159 H VAL 24 HN VAL 24 -11.510 -2.164 -5.183 160 HA VAL 24 HA VAL 24 -11.713 -0.871 -2.553 161 HB VAL 24 HB VAL 24 -10.271 -3.024 -2.619 162 1HG1 VAL 24 HMG VAL 24 -8.864 -1.735 -4.595 163 2HG1 VAL 24 HMG VAL 24 -7.865 -1.434 -3.154 164 3HG1 VAL 24 HMG VAL 24 -8.284 -3.101 -3.614 165 1HG2 VAL 24 HMG VAL 24 -10.337 -0.795 -0.997 166 2HG2 VAL 24 HMG VAL 24 -9.555 -2.354 -0.642 167 3HG2 VAL 24 HMG VAL 24 -8.599 -1.015 -1.321 168 H ILE 25 HN ILE 25 -10.496 1.101 -2.430 169 HA ILE 25 HA ILE 25 -9.998 2.313 -5.106 170 HB ILE 25 HB ILE 25 -12.365 2.613 -4.377 171 1HG1 ILE 25 HG1 ILE 25 -12.136 5.287 -4.372 172 2HG1 ILE 25 HG1 ILE 25 -10.448 4.875 -4.787 173 1HG2 ILE 25 HMG ILE 25 -11.304 3.041 -1.836 174 2HG2 ILE 25 HMG ILE 25 -11.916 4.634 -2.355 175 3HG2 ILE 25 HMG ILE 25 -13.003 3.221 -2.347 176 1HD1 ILE 25 HMD ILE 25 -12.847 3.810 -6.298 177 2HD1 ILE 25 HMD ILE 25 -11.977 5.303 -6.742 178 3HD1 ILE 25 HMD ILE 25 -11.128 3.734 -6.767 179 H GLY 26 HN GLY 26 -8.101 3.214 -5.172 180 1HA GLY 26 HAR GLY 26 -7.117 4.773 -2.821 181 2HA GLY 26 HAS GLY 26 -6.116 4.291 -4.218 182 H ALA 27 HN ALA 27 -6.151 6.905 -3.528 183 HA ALA 27 HA ALA 27 -8.275 8.468 -4.295 184 1HB ALA 27 HMB ALA 27 -5.606 8.854 -3.429 185 2HB ALA 27 HMB ALA 27 -5.869 9.920 -4.833 186 3HB ALA 27 HMB ALA 27 -6.960 10.014 -3.427 187 H GLY 28 HN GLY 28 -6.102 6.795 -6.343 188 1HA GLY 28 HAS GLY 28 -6.942 8.433 -8.694 189 2HA GLY 28 HAR GLY 28 -5.342 7.672 -8.485 190 H LYS 29 HN LYS 29 -6.975 5.321 -7.231 191 HA LYS 29 HA LYS 29 -7.525 3.962 -9.827 192 1HB LYS 29 HBR LYS 29 -5.316 3.537 -7.876 193 2HB LYS 29 HBS LYS 29 -6.120 2.078 -8.519 194 1HG LYS 29 HGR LYS 29 -5.701 3.017 -10.844 195 2HG LYS 29 HGS LYS 29 -4.664 4.247 -10.067 196 1HD LYS 29 HDS LYS 29 -3.835 1.778 -9.025 197 2HD LYS 29 HDR LYS 29 -4.117 1.492 -10.720 198 1HE LYS 29 HES LYS 29 -2.205 3.430 -9.463 199 2HE LYS 29 HER LYS 29 -1.893 2.102 -10.616 200 1HZ LYS 29 HZA LYS 29 -3.564 3.646 -11.977 201 2HZ LYS 29 HZB LYS 29 -2.763 4.783 -11.118 202 3HZ LYS 29 HZC LYS 29 -1.937 3.752 -12.079 203 H SER 30 HN SER 30 -8.518 1.887 -9.615 204 HA SER 30 HA SER 30 -9.564 1.233 -6.917 205 1HB SER 30 HBR SER 30 -11.391 -0.009 -8.466 206 2HB SER 30 HBS SER 30 -11.615 1.608 -7.738 207 HG SER 30 HG SER 30 -11.146 0.727 -10.399 208 CH2 TRP 31 CH2 TRP 31 -2.695 1.206 -6.608 209 H TRP 31 HN TRP 31 -9.622 -0.956 -6.426 210 HA TRP 31 HA TRP 31 -7.944 -2.717 -8.099 211 1HB TRP 31 HBS TRP 31 -7.011 -2.402 -5.311 212 2HB TRP 31 HBR TRP 31 -6.106 -2.713 -6.819 213 HD1 TRP 31 HD1 TRP 31 -8.184 0.443 -5.821 214 HE1 TRP 31 HE1 TRP 31 -6.626 2.483 -5.897 215 HE3 TRP 31 HE3 TRP 31 -3.812 -1.994 -6.724 216 HZ2 TRP 31 HZ2 TRP 31 -3.882 2.959 -6.231 217 HZ3 TRP 31 HZ3 TRP 31 -1.738 -0.689 -6.800 218 HH2 TRP 31 HH2 TRP 31 -1.772 1.745 -6.658 219 H HIS 32 HN ZHI 32 -7.466 -4.781 -6.805 220 HA HIS 32 HA ZHI 32 -9.831 -5.697 -5.299 221 1HB HIS 32 HBS ZHI 32 -7.342 -7.080 -6.326 222 2HB HIS 32 HBR ZHI 32 -8.291 -7.791 -4.989 223 HD2 HIS 32 HD2 ZHI 32 -11.054 -8.279 -5.714 224 HE1 HIS 32 HE1 ZHI 32 -10.014 -9.001 -9.731 225 HE2 HIS 32 HE2 ZHI 32 -11.751 -9.387 -7.946 226 H LYS 33 HN LYS 33 -9.672 -6.461 -3.163 227 HA LYS 33 HA LYS 33 -7.964 -5.180 -1.290 228 1HB LYS 33 HBS LYS 33 -8.617 -6.976 0.256 229 2HB LYS 33 HBR LYS 33 -10.014 -6.241 -0.580 230 1HG LYS 33 HGR LYS 33 -10.682 -8.272 -1.226 231 2HG LYS 33 HGS LYS 33 -9.158 -8.477 -2.136 232 1HD LYS 33 HDS LYS 33 -9.547 -10.317 -0.595 233 2HD LYS 33 HDR LYS 33 -8.066 -9.451 -0.298 234 1HE LYS 33 HES LYS 33 -8.908 -9.813 1.828 235 2HE LYS 33 HER LYS 33 -9.348 -8.123 1.454 236 1HZ LYS 33 HZA LYS 33 -11.149 -10.419 1.110 237 2HZ LYS 33 HZB LYS 33 -11.160 -9.425 2.405 238 3HZ LYS 33 HZC LYS 33 -11.531 -8.842 0.926 239 H SER 34 HN SER 34 -7.576 -7.989 -3.350 240 HA SER 34 HA SER 34 -5.044 -8.666 -1.961 241 1HB SER 34 HBS SER 34 -5.349 -10.900 -2.971 242 2HB SER 34 HBR SER 34 -6.669 -10.427 -1.860 243 HG SER 34 HG SER 34 -6.737 -11.323 -4.380 244 H CYS 35 HN CYS 35 -5.626 -6.668 -4.216 245 HA CYS 35 HA CYS 35 -3.201 -7.516 -5.697 246 1HB CYS 35 HBS CYS 35 -5.503 -5.900 -6.818 247 2HB CYS 35 HBR CYS 35 -3.903 -6.089 -7.590 248 H PHE 36 HN PHE 36 -4.003 -5.979 -3.172 249 HA PHE 36 HA PHE 36 -3.426 -3.192 -3.911 250 1HB PHE 36 HBS PHE 36 -5.322 -4.034 -2.257 251 2HB PHE 36 HBR PHE 36 -3.986 -4.018 -1.070 252 HD1 PHE 36 HD2 PHE 36 -2.441 -1.592 -1.932 253 HD2 PHE 36 HD1 PHE 36 -6.643 -2.285 -1.923 254 HE1 PHE 36 HE2 PHE 36 -2.827 0.789 -1.364 255 HE2 PHE 36 HE1 PHE 36 -7.057 0.101 -1.523 256 HZ PHE 36 HZ PHE 36 -5.151 1.655 -1.337 257 NH1 ARG 37 NH1 ARG 37 2.587 -5.005 -8.989 258 NH2 ARG 37 NH2 ARG 37 3.624 -2.991 -9.371 259 H ARG 37 HN ARG 37 -1.401 -2.608 -4.011 260 HA ARG 37 HA ARG 37 0.566 -3.888 -2.170 261 1HB ARG 37 HBR ARG 37 2.157 -3.808 -4.053 262 2HB ARG 37 HBS ARG 37 0.753 -4.869 -4.363 263 1HG ARG 37 HGS ARG 37 -0.251 -2.901 -5.647 264 2HG ARG 37 HGR ARG 37 1.370 -2.156 -5.557 265 1HD ARG 37 HDS ARG 37 1.662 -4.860 -6.379 266 2HD ARG 37 HDR ARG 37 0.387 -4.102 -7.373 267 HE ARG 37 HE ARG 37 2.592 -2.331 -7.214 268 1HH1 ARG 37 HH1 ARG 37 1.993 -5.585 -8.433 269 2HH1 ARG 37 HH1 ARG 37 3.012 -5.372 -9.816 270 1HH2 ARG 37 HH2 ARG 37 3.814 -2.047 -9.101 271 2HH2 ARG 37 HH2 ARG 37 4.044 -3.371 -10.195 272 H CYS 38 HN CYS 38 1.561 -2.511 -0.921 273 HA CYS 38 HA CYS 38 1.995 0.258 -1.281 274 1HB CYS 38 HBS CYS 38 2.418 -1.166 0.766 275 2HB CYS 38 HBR CYS 38 3.951 -1.655 -0.013 276 H ALA 39 HN ALA 39 2.596 0.975 -3.215 277 HA ALA 39 HA ALA 39 4.416 -0.152 -4.956 278 1HB ALA 39 HMB ALA 39 3.060 2.374 -4.640 279 2HB ALA 39 HMB ALA 39 4.715 2.625 -5.252 280 3HB ALA 39 HMB ALA 39 3.598 1.540 -6.120 281 H LYS 40 HN LYS 40 5.080 1.283 -1.927 282 HA LYS 40 HA LYS 40 7.744 2.346 -2.669 283 1HB LYS 40 HBR LYS 40 5.902 3.154 -0.770 284 2HB LYS 40 HBS LYS 40 7.083 2.213 0.185 285 1HG LYS 40 HGR LYS 40 7.613 4.640 -1.565 286 2HG LYS 40 HGS LYS 40 7.787 4.506 0.208 287 1HD LYS 40 HDS LYS 40 9.674 3.135 0.052 288 2HD LYS 40 HDR LYS 40 9.370 2.752 -1.619 289 1HE LYS 40 HES LYS 40 10.233 5.448 -0.575 290 2HE LYS 40 HER LYS 40 11.248 4.243 -1.417 291 1HZ LYS 40 HZB LYS 40 8.894 4.904 -2.852 292 2HZ LYS 40 HZC LYS 40 9.834 6.213 -2.590 293 3HZ LYS 40 HZA LYS 40 10.450 4.904 -3.348 294 H CYS 41 HN CYS 41 6.616 0.400 0.115 295 HA CYS 41 HA CYS 41 9.316 -0.547 0.318 296 1HB CYS 41 HBS CYS 41 8.769 -1.456 2.422 297 2HB CYS 41 HBR CYS 41 8.021 0.151 2.258 298 H GLY 42 HN GLY 42 6.503 -1.793 -1.170 299 1HA GLY 42 HAR GLY 42 6.600 -3.507 -2.798 300 2HA GLY 42 HAS GLY 42 8.079 -4.142 -2.029 301 H LYS 43 HN LYS 43 5.517 -3.270 0.105 302 HA LYS 43 HA LYS 43 4.998 -6.138 0.693 303 1HB LYS 43 HBS LYS 43 4.516 -3.587 2.247 304 2HB LYS 43 HBR LYS 43 3.716 -5.131 2.657 305 1HG LYS 43 HGR LYS 43 6.724 -4.963 2.400 306 2HG LYS 43 HGS LYS 43 5.901 -4.464 3.906 307 1HD LYS 43 HDS LYS 43 4.722 -6.857 3.473 308 2HD LYS 43 HDR LYS 43 6.269 -7.143 2.722 309 1HE LYS 43 HES LYS 43 6.414 -5.853 5.365 310 2HE LYS 43 HER LYS 43 5.768 -7.519 5.332 311 1HZ LYS 43 HZA LYS 43 7.833 -7.845 3.812 312 2HZ LYS 43 HZB LYS 43 8.413 -6.561 4.637 313 3HZ LYS 43 HZC LYS 43 7.969 -7.914 5.438 314 H SER 44 HN SER 44 3.443 -6.912 -0.541 315 HA SER 44 HA SER 44 1.061 -5.370 -1.277 316 1HB SER 44 HBS SER 44 1.652 -8.331 -1.520 317 2HB SER 44 HBR SER 44 0.234 -7.475 -2.191 318 HG SER 44 HG SER 44 2.788 -7.858 -3.122 319 H LEU 45 HN LEU 45 -0.399 -4.901 0.167 320 HA LEU 45 HA LEU 45 -1.149 -6.862 2.209 321 1HB LEU 45 HBR LEU 45 -1.029 -4.923 3.928 322 2HB LEU 45 HBS LEU 45 0.434 -5.870 3.534 323 HG LEU 45 HG LEU 45 1.106 -4.001 1.991 324 1HD1 LEU 45 HMD LEU 45 -1.265 -3.042 1.923 325 2HD1 LEU 45 HMD LEU 45 -0.922 -2.382 3.542 326 3HD1 LEU 45 HMD LEU 45 0.072 -1.886 2.150 327 1HD2 LEU 45 HMD LEU 45 1.369 -4.400 4.727 328 2HD2 LEU 45 HMD LEU 45 2.350 -3.308 3.717 329 3HD2 LEU 45 HMD LEU 45 0.929 -2.679 4.593 330 H GLU 46 HN GLU 46 -2.835 -5.365 3.696 331 HA GLU 46 HA GLU 46 -4.939 -4.992 1.612 332 1HB GLU 46 HBR GLU 46 -5.158 -6.150 4.392 333 2HB GLU 46 HBS GLU 46 -6.345 -6.079 3.209 334 1HG GLU 46 HGS GLU 46 -5.833 -8.073 2.480 335 2HG GLU 46 HGR GLU 46 -4.307 -7.428 1.816 336 H SER 47 HN SER 47 -7.048 -4.241 2.972 337 HA SER 47 HA SER 47 -6.625 -1.481 3.072 338 1HB SER 47 HBR SER 47 -8.925 -3.281 3.683 339 2HB SER 47 HBS SER 47 -8.998 -1.586 4.243 340 HG SER 47 HG SER 47 -9.680 -2.541 1.923 341 H THR 48 HN THR 48 -7.135 -3.796 5.735 342 HA THR 48 HA THR 48 -7.430 -1.912 7.778 343 HB THR 48 HB THR 48 -6.268 -4.741 8.053 344 HG1 THR 48 HG1 THR 48 -7.823 -5.078 7.182 345 1HG2 THR 48 HMG THR 48 -7.153 -2.730 10.015 346 2HG2 THR 48 HMG THR 48 -7.863 -4.350 10.230 347 3HG2 THR 48 HMG THR 48 -6.092 -4.148 10.212 348 H THR 49 HN THR 49 -4.623 -2.821 6.037 349 HA THR 49 HA THR 49 -2.956 -1.163 7.856 350 HB THR 49 HB THR 49 -2.051 -3.854 6.698 351 HG1 THR 49 HG1 THR 49 -2.755 -4.706 8.130 352 1HG2 THR 49 HMG THR 49 -0.862 -2.034 8.805 353 2HG2 THR 49 HMG THR 49 -0.312 -3.699 8.482 354 3HG2 THR 49 HMG THR 49 -0.174 -2.453 7.215 355 H LEU 50 HN LEU 50 -4.134 -0.320 5.463 356 HA LEU 50 HA LEU 50 -1.623 0.381 4.074 357 1HB LEU 50 HBS LEU 50 -2.478 0.023 1.929 358 2HB LEU 50 HBR LEU 50 -2.879 -1.450 2.857 359 HG LEU 50 HG LEU 50 -5.203 -0.381 3.153 360 1HD1 LEU 50 HMD LEU 50 -3.930 1.368 1.070 361 2HD1 LEU 50 HMD LEU 50 -5.660 0.960 0.939 362 3HD1 LEU 50 HMD LEU 50 -5.049 1.794 2.390 363 1HD2 LEU 50 HMD LEU 50 -4.156 -2.222 1.493 364 2HD2 LEU 50 HMD LEU 50 -5.871 -1.741 1.457 365 3HD2 LEU 50 HMD LEU 50 -4.722 -1.036 0.290 366 H ALA 51 HN ALA 51 -2.383 2.206 2.367 367 HA ALA 51 HA ALA 51 -4.672 3.753 3.162 368 1HB ALA 51 HMB ALA 51 -1.918 4.723 3.897 369 2HB ALA 51 HMB ALA 51 -3.227 5.865 3.498 370 3HB ALA 51 HMB ALA 51 -3.421 4.728 4.856 371 H ASP 52 HN ASP 52 -5.307 5.136 1.573 372 HA ASP 52 HA ASP 52 -3.712 5.165 -0.906 373 1HB ASP 52 HBR ASP 52 -5.687 6.214 -1.932 374 2HB ASP 52 HBS ASP 52 -5.971 4.580 -1.267 375 H LYS 53 HN LYS 53 -2.951 6.987 -1.861 376 HA LYS 53 HA LYS 53 -2.904 9.495 -0.288 377 1HB LYS 53 HBS LYS 53 -1.041 7.586 0.250 378 2HB LYS 53 HBR LYS 53 -0.249 8.463 -1.090 379 1HG LYS 53 HGR LYS 53 0.348 10.114 0.290 380 2HG LYS 53 HGS LYS 53 -1.352 10.363 0.782 381 1HD LYS 53 HDS LYS 53 -1.175 9.107 2.654 382 2HD LYS 53 HDR LYS 53 0.017 8.040 1.963 383 1HE LYS 53 HES LYS 53 0.710 10.882 2.640 384 2HE LYS 53 HER LYS 53 0.749 9.569 3.851 385 1HZ LYS 53 HZB LYS 53 2.063 8.801 1.494 386 2HZ LYS 53 HZC LYS 53 2.698 10.201 2.047 387 3HZ LYS 53 HZA LYS 53 2.647 8.887 3.017 388 H ASP 54 HN ASP 54 -3.668 10.719 -1.915 389 HA ASP 54 HA ASP 54 -3.549 12.068 -3.732 390 1HB ASP 54 HBS ASP 54 -0.642 11.550 -3.150 391 2HB ASP 54 HBR ASP 54 -1.214 12.748 -4.345 392 H GLY 55 HN GLY 55 -3.931 9.225 -4.235 393 1HA GLY 55 HAR GLY 55 -4.694 8.468 -6.339 394 2HA GLY 55 HAS GLY 55 -3.412 9.417 -7.138 395 H GLU 56 HN GLU 56 -1.429 8.400 -5.099 396 HA GLU 56 HA GLU 56 -1.112 5.603 -6.110 397 1HB GLU 56 HBR GLU 56 1.229 5.877 -5.742 398 2HB GLU 56 HBS GLU 56 0.626 7.038 -6.793 399 1HG GLU 56 HGS GLU 56 0.516 8.758 -5.073 400 2HG GLU 56 HGR GLU 56 1.249 7.662 -3.869 401 H ILE 57 HN ILE 57 0.191 4.318 -4.406 402 HA ILE 57 HA ILE 57 -1.407 4.583 -1.906 403 HB ILE 57 HB ILE 57 -1.938 2.190 -2.126 404 1HG1 ILE 57 HG1 ILE 57 -0.561 2.232 -4.835 405 2HG1 ILE 57 HG1 ILE 57 0.227 1.665 -3.335 406 1HG2 ILE 57 HMG ILE 57 -3.328 3.992 -3.280 407 2HG2 ILE 57 HMG ILE 57 -2.597 3.411 -4.800 408 3HG2 ILE 57 HMG ILE 57 -3.570 2.302 -3.796 409 1HD1 ILE 57 HMD ILE 57 -2.403 0.481 -4.173 410 2HD1 ILE 57 HMD ILE 57 -0.895 -0.041 -4.971 411 3HD1 ILE 57 HMD ILE 57 -1.083 -0.233 -3.208 412 OH TYR 58 OH TYR 58 7.314 5.537 2.092 413 H TYR 58 HN TYR 58 -0.716 3.184 -0.148 414 HA TYR 58 HA TYR 58 2.061 2.507 0.224 415 1HB TYR 58 HBR TYR 58 1.782 5.139 -0.308 416 2HB TYR 58 HBS TYR 58 1.389 5.165 1.434 417 HD1 TYR 58 HD1 TYR 58 3.143 4.001 3.006 418 HD2 TYR 58 HD2 TYR 58 3.972 5.453 -0.903 419 HE1 TYR 58 HE1 TYR 58 5.482 4.395 3.655 420 HE2 TYR 58 HE2 TYR 58 6.306 5.863 -0.265 421 HH TYR 58 HH TYR 58 7.157 6.426 2.699 422 H CYS 59 HN CYS 59 2.450 1.881 2.339 423 HA CYS 59 HA CYS 59 -0.134 0.894 3.204 424 1HB CYS 59 HBS CYS 59 0.852 -1.093 3.749 425 2HB CYS 59 HBR CYS 59 1.626 -0.532 2.249 426 H LYS 60 HN LYS 60 -0.460 0.049 5.407 427 HA LYS 60 HA LYS 60 0.077 2.166 7.408 428 1HB LYS 60 HBR LYS 60 -2.154 0.793 7.110 429 2HB LYS 60 HBS LYS 60 -1.257 -0.459 8.015 430 1HG LYS 60 HGR LYS 60 -0.986 2.124 9.313 431 2HG LYS 60 HGS LYS 60 -2.709 1.724 9.061 432 1HD LYS 60 HDS LYS 60 -1.092 -0.508 10.062 433 2HD LYS 60 HDR LYS 60 -1.106 0.877 11.119 434 1HE LYS 60 HES LYS 60 -3.411 0.822 11.434 435 2HE LYS 60 HER LYS 60 -3.658 -0.200 9.991 436 1HZ LYS 60 HZB LYS 60 -2.453 -1.945 11.195 437 2HZ LYS 60 HZC LYS 60 -2.433 -1.010 12.535 438 3HZ LYS 60 HZA LYS 60 -3.856 -1.524 11.920 439 H GLY 61 HN GLY 61 1.223 -0.875 6.235 440 1HA GLY 61 HAR GLY 61 2.931 -1.678 8.339 441 2HA GLY 61 HAS GLY 61 3.226 -1.929 6.599 442 H CYS 62 HN CYS 62 2.899 1.195 6.466 443 HA CYS 62 HA CYS 62 5.782 1.640 6.844 444 1HB CYS 62 HBS CYS 62 3.735 2.240 4.809 445 2HB CYS 62 HBR CYS 62 4.873 3.576 5.137 446 OH TYR 63 OH TYR 63 0.375 10.631 8.162 447 H TYR 63 HN TYR 63 2.694 3.427 6.998 448 HA TYR 63 HA TYR 63 3.555 5.596 8.581 449 1HB TYR 63 HBR TYR 63 1.125 4.647 7.559 450 2HB TYR 63 HBS TYR 63 0.908 4.637 9.333 451 HD1 TYR 63 HD2 TYR 63 2.546 6.927 6.848 452 HD2 TYR 63 HD1 TYR 63 -0.185 6.560 10.088 453 HE1 TYR 63 HE2 TYR 63 2.072 9.331 6.711 454 HE2 TYR 63 HE1 TYR 63 -0.656 8.968 9.972 455 HH TYR 63 HH TYR 63 -0.711 10.653 8.127 456 H ALA 64 HN ALA 64 3.337 2.250 9.307 457 HA ALA 64 HA ALA 64 3.706 2.794 12.189 458 1HB ALA 64 HMB ALA 64 2.357 0.839 10.912 459 2HB ALA 64 HMB ALA 64 3.936 0.041 11.130 460 3HB ALA 64 HMB ALA 64 3.056 0.675 12.544 461 H LYS 65 HN LYS 65 5.346 0.702 9.776 462 HA LYS 65 HA LYS 65 7.318 -0.033 11.484 463 1HB LYS 65 HBR LYS 65 7.265 0.075 8.473 464 2HB LYS 65 HBS LYS 65 8.713 -0.504 9.345 465 1HG LYS 65 HGR LYS 65 7.351 -2.238 10.453 466 2HG LYS 65 HGS LYS 65 5.906 -1.663 9.571 467 1HD LYS 65 HDS LYS 65 6.399 -3.217 8.084 468 2HD LYS 65 HDR LYS 65 7.556 -2.049 7.511 469 1HE LYS 65 HES LYS 65 9.132 -3.571 7.778 470 2HE LYS 65 HER LYS 65 8.915 -3.350 9.537 471 1HZ LYS 65 HZC LYS 65 7.290 -5.220 7.970 472 2HZ LYS 65 HZA LYS 65 8.696 -5.660 8.673 473 3HZ LYS 65 HZB LYS 65 7.451 -5.143 9.594 474 H ASN 66 HN ASN 66 7.265 2.862 9.507 475 HA ASN 66 HA ASN 66 9.528 3.873 10.999 476 1HB ASN 66 HBS ASN 66 9.731 3.572 8.009 477 2HB ASN 66 HBR ASN 66 10.708 4.727 8.963 478 1HD2 ASN 66 HD2 ASN 66 12.996 2.369 10.127 479 2HD2 ASN 66 HD2 ASN 66 12.479 4.021 10.058 480 H PHE 67 HN PHE 67 6.626 4.242 10.666 481 HA PHE 67 HA PHE 67 5.000 5.796 10.226 482 1HB PHE 67 HBR PHE 67 6.923 7.054 11.721 483 2HB PHE 67 HBS PHE 67 6.843 8.121 10.289 484 HD1 PHE 67 HD2 PHE 67 3.910 7.943 9.612 485 HD2 PHE 67 HD1 PHE 67 5.897 8.149 13.375 486 HE1 PHE 67 HE2 PHE 67 1.947 9.096 10.578 487 HE2 PHE 67 HE1 PHE 67 3.944 9.250 14.370 488 HZ PHE 67 HZ PHE 67 1.988 9.776 12.961 489 H GLY 68 HN GLY 68 6.881 4.858 7.981 490 1HA GLY 68 HAR GLY 68 5.904 6.186 5.743 491 2HA GLY 68 HAS GLY 68 7.375 7.085 6.209 492 HA PRO 69 HA PRO 69 8.688 4.017 3.291 493 1HB PRO 69 HBR PRO 69 11.030 5.222 2.720 494 2HB PRO 69 HBS PRO 69 9.628 5.428 1.892 495 1HG PRO 69 HGS PRO 69 10.852 7.177 3.686 496 2HG PRO 69 HGR PRO 69 9.715 7.520 2.514 497 1HD PRO 69 HDS PRO 69 9.214 7.408 5.140 498 2HD PRO 69 HDR PRO 69 8.064 7.345 3.953 499 H LYS 70 HN LYS 70 9.970 2.258 3.064 500 HA LYS 70 HA LYS 70 11.492 0.658 3.675 501 1HB LYS 70 HBR LYS 70 12.852 2.961 3.387 502 2HB LYS 70 HBS LYS 70 13.195 2.632 5.110 503 1HG LYS 70 HGR LYS 70 14.985 1.654 3.901 504 2HG LYS 70 HGS LYS 70 13.924 0.297 4.374 505 1HD LYS 70 HDS LYS 70 12.868 0.915 1.968 506 2HD LYS 70 HDR LYS 70 14.515 1.425 1.710 507 1HE LYS 70 HES LYS 70 14.984 -0.671 1.190 508 2HE LYS 70 HER LYS 70 14.835 -1.014 2.936 509 1HZ LYS 70 HZA LYS 70 12.480 -1.434 2.526 510 2HZ LYS 70 HZB LYS 70 12.710 -1.246 0.920 511 3HZ LYS 70 HZC LYS 70 13.444 -2.471 1.713 512 H GLY 71 HN GLY 71 10.688 -0.680 5.144 513 1HA GLY 71 HAS GLY 71 11.645 -0.319 7.890 514 2HA GLY 71 HAR GLY 71 9.881 -0.533 7.728 515 H PHE 72 HN PHE 72 12.323 -2.200 8.696 516 HA PHE 72 HA PHE 72 11.423 -4.803 7.778 517 1HB PHE 72 HBS PHE 72 13.551 -5.496 6.753 518 2HB PHE 72 HBR PHE 72 12.758 -4.201 5.810 519 HD1 PHE 72 HD2 PHE 72 13.628 -1.708 6.469 520 HD2 PHE 72 HD1 PHE 72 15.703 -5.345 7.258 521 HE1 PHE 72 HE2 PHE 72 15.763 -0.462 6.571 522 HE2 PHE 72 HE1 PHE 72 17.833 -4.132 7.362 523 HZ PHE 72 HZ PHE 72 17.875 -1.699 6.959 524 H GLY 73 HN GLY 73 14.005 -2.858 9.272 525 1HA GLY 73 HAS GLY 73 14.968 -3.007 11.370 526 2HA GLY 73 HAR GLY 73 13.723 -4.200 11.824 527 H PHE 74 HN PHE 74 13.982 -6.408 11.007 528 HA PHE 74 HA PHE 74 16.814 -7.130 10.430 529 1HB PHE 74 HBS PHE 74 15.581 -7.595 12.855 530 2HB PHE 74 HBR PHE 74 15.265 -9.119 11.974 531 HD1 PHE 74 HD2 PHE 74 17.666 -9.684 10.456 532 HD2 PHE 74 HD1 PHE 74 17.251 -7.854 14.282 533 HE1 PHE 74 HE2 PHE 74 19.985 -10.337 11.015 534 HE2 PHE 74 HE1 PHE 74 19.549 -8.488 14.858 535 HZ PHE 74 HZ PHE 74 20.940 -9.675 13.204 536 H GLY 75 HN GLY 75 13.449 -8.356 10.460 537 1HA GLY 75 HAR GLY 75 12.891 -9.055 8.023 538 2HA GLY 75 HAS GLY 75 14.134 -10.302 8.312 539 H GLN 76 HN GLN 76 11.164 -8.927 9.765 540 HA GLN 76 HA GLN 76 10.361 -11.684 10.535 541 1HB GLN 76 HBR GLN 76 10.383 -9.961 12.369 542 2HB GLN 76 HBS GLN 76 9.060 -9.135 11.499 543 1HG GLN 76 HGS GLN 76 8.283 -10.602 13.343 544 2HG GLN 76 HGR GLN 76 7.624 -11.043 11.743 545 1HE2 GLN 76 HE2 GLN 76 8.726 -14.295 11.832 546 2HE2 GLN 76 HE2 GLN 76 7.688 -13.076 11.173 547 H GLY 77 HN GLY 77 9.104 -12.646 9.166 548 1HA GLY 77 HAS GLY 77 6.793 -12.260 7.946 549 2HA GLY 77 HAR GLY 77 7.752 -11.024 7.088 550 H ALA 78 HN ALA 78 9.982 -11.896 6.338 551 HA ALA 78 HA ALA 78 11.245 -13.320 5.069 552 1HB ALA 78 HMB ALA 78 10.688 -14.566 7.375 553 2HB ALA 78 HMB ALA 78 9.932 -15.714 6.240 554 3HB ALA 78 HMB ALA 78 11.658 -15.301 6.073 555 H GLY 79 HN GLY 79 10.782 -13.267 2.996 556 1HA GLY 79 HAR GLY 79 10.113 -15.326 1.513 557 2HA GLY 79 HAS GLY 79 8.464 -14.765 1.900 558 H ALA 80 HN ALA 80 9.781 -14.900 -0.690 559 HA ALA 80 HA ALA 80 9.662 -13.707 -2.644 560 1HB ALA 80 HMB ALA 80 8.004 -12.102 -0.797 561 2HB ALA 80 HMB ALA 80 8.676 -11.228 -2.197 562 3HB ALA 80 HMB ALA 80 7.676 -12.680 -2.450 563 H LEU 81 HN LEU 81 11.861 -13.604 -0.633 564 HA LEU 81 HA LEU 81 13.312 -11.479 -2.095 565 1HB LEU 81 HBS LEU 81 13.258 -11.973 0.877 566 2HB LEU 81 HBR LEU 81 14.690 -11.256 0.084 567 HG LEU 81 HG LEU 81 13.426 -9.477 0.996 568 1HD1 LEU 81 HMD LEU 81 13.978 -9.679 -1.714 569 2HD1 LEU 81 HMD LEU 81 12.287 -9.122 -1.674 570 3HD1 LEU 81 HMD LEU 81 13.551 -8.191 -0.833 571 1HD2 LEU 81 HMD LEU 81 11.313 -11.126 0.858 572 2HD2 LEU 81 HMD LEU 81 11.152 -9.361 1.042 573 3HD2 LEU 81 HMD LEU 81 10.970 -10.110 -0.566 574 H ILE 82 HN ILE 82 13.350 -13.705 -3.265 575 HA ILE 82 HA ILE 82 14.835 -15.832 -2.092 576 HB ILE 82 HB ILE 82 13.099 -16.154 -3.825 577 1HG1 ILE 82 HG1 ILE 82 15.238 -17.360 -5.353 578 2HG1 ILE 82 HG1 ILE 82 15.640 -17.401 -3.613 579 1HG2 ILE 82 HMG ILE 82 14.392 -14.138 -5.231 580 2HG2 ILE 82 HMG ILE 82 14.732 -15.619 -6.166 581 3HG2 ILE 82 HMG ILE 82 13.046 -15.159 -5.806 582 1HD1 ILE 82 HMD ILE 82 13.500 -18.511 -3.149 583 2HD1 ILE 82 HMD ILE 82 13.105 -18.475 -4.888 584 3HD1 ILE 82 HMD ILE 82 14.489 -19.440 -4.308 585 H HIS 83 HN HIS 83 16.746 -14.840 -1.348 586 HA HIS 83 HA HIS 83 18.808 -14.919 -3.469 587 1HB HIS 83 HBR HIS 83 19.123 -13.060 -1.086 588 2HB HIS 83 HBS HIS 83 20.147 -13.197 -2.544 589 HD1 HIS 83 HD1 HIS 83 18.662 -12.548 -4.893 590 HD2 HIS 83 HD2 HIS 83 17.395 -11.019 -1.231 591 HE1 HIS 83 HE1 HIS 83 17.062 -10.693 -5.418 592 HE2 HIS 83 HE2 HIS 83 16.275 -9.778 -3.206 593 H SER 84 HN SER 84 19.699 -16.807 -3.098 594 HA SER 84 HA SER 84 19.820 -17.827 -0.342 595 1HB SER 84 HBS SER 84 20.373 -19.282 -2.938 596 2HB SER 84 HBR SER 84 20.116 -19.995 -1.320 597 HG SER 84 HG SER 84 18.098 -19.998 -1.571 598 H GLN 85 HN GLN 85 21.826 -19.714 -0.640 599 HA GLN 85 HA GLN 85 24.041 -19.963 -0.173 600 1HB GLN 85 HBS GLN 85 24.111 -18.236 -2.398 601 2HB GLN 85 HBR GLN 85 25.208 -17.535 -1.172 602 1HG GLN 85 HGS GLN 85 25.368 -20.469 -1.732 603 2HG GLN 85 HGR GLN 85 26.035 -19.330 -2.936 604 1HE2 GLN 85 HE2 GLN 85 27.870 -20.044 0.643 605 2HE2 GLN 85 HE2 GLN 85 26.276 -20.629 0.301 Start of MODEL 10 Raw file had 605 H/Q atoms Start of MODEL 10 1 1H MET 1 HN MET 1 -17.191 4.710 -17.745 2 2H MET 1 HNB MET 1 -16.535 3.405 -18.476 3 3H MET 1 HNC MET 1 -18.080 3.356 -17.951 4 HA MET 1 HA MET 1 -16.912 2.134 -16.419 5 1HB MET 1 HBR MET 1 -14.807 3.753 -17.282 6 2HB MET 1 HBS MET 1 -15.003 4.161 -15.559 7 1HG MET 1 HGS MET 1 -14.942 1.268 -16.509 8 2HG MET 1 HGR MET 1 -13.443 2.176 -16.209 9 1HE MET 1 HME MET 1 -12.482 2.632 -14.436 10 2HE MET 1 HME MET 1 -13.115 2.957 -12.802 11 3HE MET 1 HME MET 1 -12.570 1.318 -13.236 12 H ALA 2 HN ALA 2 -19.049 2.659 -15.677 13 HA ALA 2 HA ALA 2 -18.923 4.545 -13.382 14 1HB ALA 2 HMB ALA 2 -20.801 4.569 -15.578 15 2HB ALA 2 HMB ALA 2 -21.631 4.226 -14.038 16 3HB ALA 2 HMB ALA 2 -20.629 5.691 -14.204 17 H GLN 3 HN GLN 3 -20.736 3.917 -11.791 18 HA GLN 3 HA GLN 3 -20.495 1.168 -10.997 19 1HB GLN 3 HBR GLN 3 -22.368 1.691 -9.441 20 2HB GLN 3 HBS GLN 3 -20.925 2.733 -9.283 21 1HG GLN 3 HGS GLN 3 -22.893 3.839 -11.128 22 2HG GLN 3 HGR GLN 3 -23.574 3.556 -9.500 23 1HE2 GLN 3 HE2 GLN 3 -22.306 6.502 -8.285 24 2HE2 GLN 3 HE2 GLN 3 -23.597 5.353 -8.403 25 H LYS 4 HN LYS 4 -21.055 -0.189 -12.601 26 HA LYS 4 HA LYS 4 -23.094 0.239 -14.464 27 1HB LYS 4 HBR LYS 4 -21.964 -2.422 -13.535 28 2HB LYS 4 HBS LYS 4 -22.888 -2.128 -15.036 29 1HG LYS 4 HGR LYS 4 -20.285 -0.694 -14.433 30 2HG LYS 4 HGS LYS 4 -20.333 -2.289 -15.237 31 1HD LYS 4 HDS LYS 4 -22.195 -0.657 -16.581 32 2HD LYS 4 HDR LYS 4 -20.793 0.340 -16.305 33 1HE LYS 4 HES LYS 4 -19.459 -0.834 -17.688 34 2HE LYS 4 HER LYS 4 -20.244 -2.385 -17.281 35 1HZ LYS 4 HZB LYS 4 -22.183 -1.425 -18.567 36 2HZ LYS 4 HZC LYS 4 -21.121 -0.347 -19.182 37 3HZ LYS 4 HZA LYS 4 -20.895 -1.945 -19.427 38 H VAL 5 HN VAL 5 -23.125 -1.603 -11.416 39 HA VAL 5 HA VAL 5 -26.078 -1.840 -11.651 40 HB VAL 5 HB VAL 5 -25.687 -4.155 -10.593 41 1HG1 VAL 5 HMG VAL 5 -26.644 -3.841 -12.809 42 2HG1 VAL 5 HMG VAL 5 -25.015 -3.687 -13.512 43 3HG1 VAL 5 HMG VAL 5 -25.532 -5.231 -12.793 44 1HG2 VAL 5 HMG VAL 5 -22.956 -3.364 -11.090 45 2HG2 VAL 5 HMG VAL 5 -23.597 -4.780 -10.221 46 3HG2 VAL 5 HMG VAL 5 -23.359 -4.851 -11.983 47 H GLY 6 HN GLY 6 -24.070 -0.143 -10.102 48 1HA GLY 6 HAS GLY 6 -24.123 0.931 -8.068 49 2HA GLY 6 HAR GLY 6 -25.789 0.305 -7.964 50 H GLY 7 HN GLY 7 -23.293 -2.051 -8.283 51 1HA GLY 7 HAS GLY 7 -22.917 -2.639 -5.454 52 2HA GLY 7 HAR GLY 7 -24.182 -3.629 -6.229 53 H SER 8 HN SER 8 -21.289 -2.345 -7.824 54 HA SER 8 HA SER 8 -19.812 -4.814 -7.403 55 1HB SER 8 HBS SER 8 -21.281 -4.591 -9.780 56 2HB SER 8 HBR SER 8 -19.589 -4.219 -10.220 57 HG SER 8 HG SER 8 -18.948 -6.143 -9.900 58 H ASP 9 HN ASP 9 -17.589 -4.617 -8.324 59 HA ASP 9 HA ASP 9 -16.651 -2.056 -9.083 60 1HB ASP 9 HBS ASP 9 -16.778 -2.435 -6.264 61 2HB ASP 9 HBR ASP 9 -15.064 -2.385 -6.771 62 H GLY 10 HN GLY 10 -14.764 -2.180 -10.110 63 1HA GLY 10 HAR GLY 10 -13.875 -4.986 -10.533 64 2HA GLY 10 HAS GLY 10 -14.013 -3.724 -11.787 65 H CYS 11 HN CYS 11 -11.724 -5.150 -11.651 66 HA CYS 11 HA CYS 11 -9.771 -3.470 -10.166 67 1HB CYS 11 HBS CYS 11 -10.261 -5.914 -9.513 68 2HB CYS 11 HBR CYS 11 -9.383 -6.334 -11.012 69 HA PRO 12 HA PRO 12 -8.101 -2.573 -14.222 70 1HB PRO 12 HBR PRO 12 -6.713 -0.536 -12.994 71 2HB PRO 12 HBS PRO 12 -7.916 -0.392 -14.102 72 1HG PRO 12 HGS PRO 12 -8.083 0.274 -11.515 73 2HG PRO 12 HGR PRO 12 -9.365 0.174 -12.578 74 1HD PRO 12 HDS PRO 12 -8.625 -1.631 -10.559 75 2HD PRO 12 HDR PRO 12 -10.083 -1.488 -11.328 76 NH1 ARG 13 NH1 ARG 13 -1.945 -1.848 -12.053 77 NH2 ARG 13 NH2 ARG 13 -0.128 -1.309 -10.753 78 H ARG 13 HN ARG 13 -6.946 -3.652 -11.331 79 HA ARG 13 HA ARG 13 -4.148 -3.377 -11.907 80 1HB ARG 13 HBR ARG 13 -5.705 -3.858 -9.645 81 2HB ARG 13 HBS ARG 13 -4.787 -5.374 -9.880 82 1HG ARG 13 HGS ARG 13 -3.632 -3.817 -8.367 83 2HG ARG 13 HGR ARG 13 -2.686 -4.135 -9.849 84 1HD ARG 13 HDS ARG 13 -3.987 -2.002 -10.697 85 2HD ARG 13 HDR ARG 13 -4.083 -1.669 -8.945 86 HE ARG 13 HE ARG 13 -1.755 -1.385 -8.883 87 1HH1 ARG 13 HH1 ARG 13 -2.914 -2.076 -12.140 88 2HH1 ARG 13 HH1 ARG 13 -1.371 -1.779 -12.869 89 1HH2 ARG 13 HH2 ARG 13 0.276 -1.130 -9.857 90 2HH2 ARG 13 HH2 ARG 13 0.434 -1.242 -11.578 91 H CYS 14 HN CYS 14 -6.264 -6.254 -11.560 92 HA CYS 14 HA CYS 14 -4.135 -7.894 -12.826 93 1HB CYS 14 HBR CYS 14 -5.472 -9.831 -12.090 94 2HB CYS 14 HBS CYS 14 -4.843 -8.819 -10.760 95 H GLY 15 HN GLY 15 -7.232 -6.437 -13.300 96 1HA GLY 15 HAS GLY 15 -8.086 -6.016 -15.455 97 2HA GLY 15 HAR GLY 15 -7.233 -7.457 -16.069 98 H GLN 16 HN GLN 16 -8.920 -7.836 -13.086 99 HA GLN 16 HA GLN 16 -11.230 -9.089 -14.477 100 1HB GLN 16 HBS GLN 16 -9.707 -9.939 -12.179 101 2HB GLN 16 HBR GLN 16 -11.418 -9.670 -11.740 102 1HG GLN 16 HGS GLN 16 -12.184 -11.330 -13.129 103 2HG GLN 16 HGR GLN 16 -10.779 -11.211 -14.226 104 1HE2 GLN 16 HE2 GLN 16 -9.908 -12.989 -10.627 105 2HE2 GLN 16 HE2 GLN 16 -10.684 -11.443 -10.701 106 H ALA 17 HN ALA 17 -13.284 -8.880 -13.128 107 HA ALA 17 HA ALA 17 -13.388 -6.344 -11.607 108 1HB ALA 17 HMB ALA 17 -14.314 -5.958 -13.901 109 2HB ALA 17 HMB ALA 17 -15.559 -7.183 -13.544 110 3HB ALA 17 HMB ALA 17 -15.470 -5.693 -12.571 111 H VAL 18 HN VAL 18 -14.865 -6.359 -9.922 112 HA VAL 18 HA VAL 18 -15.298 -9.126 -8.988 113 HB VAL 18 HB VAL 18 -15.114 -6.658 -7.268 114 1HG1 VAL 18 HMG VAL 18 -15.229 -9.549 -6.793 115 2HG1 VAL 18 HMG VAL 18 -13.910 -8.725 -5.925 116 3HG1 VAL 18 HMG VAL 18 -15.592 -8.181 -5.711 117 1HG2 VAL 18 HMG VAL 18 -12.940 -8.047 -8.733 118 2HG2 VAL 18 HMG VAL 18 -13.072 -6.360 -8.181 119 3HG2 VAL 18 HMG VAL 18 -12.634 -7.643 -7.026 120 OH TYR 19 OH TYR 19 -25.343 -9.529 -9.707 121 H TYR 19 HN TYR 19 -17.152 -9.863 -8.184 122 HA TYR 19 HA TYR 19 -19.496 -8.031 -8.321 123 1HB TYR 19 HBS TYR 19 -19.261 -9.777 -10.128 124 2HB TYR 19 HBR TYR 19 -19.459 -11.020 -8.860 125 HD1 TYR 19 HD2 TYR 19 -21.182 -7.859 -9.928 126 HD2 TYR 19 HD1 TYR 19 -21.611 -11.914 -8.718 127 HE1 TYR 19 HE2 TYR 19 -23.614 -7.677 -10.209 128 HE2 TYR 19 HE1 TYR 19 -24.045 -11.751 -9.013 129 HH TYR 19 HH TYR 19 -25.617 -10.238 -10.486 130 H ALA 20 HN ALA 20 -17.850 -10.581 -6.550 131 HA ALA 20 HA ALA 20 -19.855 -10.410 -4.362 132 1HB ALA 20 HMB ALA 20 -17.645 -12.316 -5.059 133 2HB ALA 20 HMB ALA 20 -18.175 -12.141 -3.367 134 3HB ALA 20 HMB ALA 20 -19.342 -12.637 -4.619 135 H ALA 21 HN ALA 21 -17.805 -8.364 -5.390 136 HA ALA 21 HA ALA 21 -16.680 -6.621 -4.421 137 1HB ALA 21 HMB ALA 21 -18.654 -7.632 -2.473 138 2HB ALA 21 HMB ALA 21 -17.370 -6.599 -1.794 139 3HB ALA 21 HMB ALA 21 -18.393 -5.991 -3.119 140 H GLU 22 HN GLU 22 -14.566 -7.106 -4.560 141 HA GLU 22 HA GLU 22 -13.353 -7.809 -1.947 142 1HB GLU 22 HBS GLU 22 -13.131 -9.253 -4.293 143 2HB GLU 22 HBR GLU 22 -11.712 -8.358 -4.323 144 1HG GLU 22 HGR GLU 22 -10.820 -10.021 -2.899 145 2HG GLU 22 HGS GLU 22 -11.886 -9.278 -1.676 146 H LYS 23 HN LYS 23 -14.284 -5.373 -3.411 147 HA LYS 23 HA LYS 23 -11.884 -4.234 -4.621 148 1HB LYS 23 HBS LYS 23 -13.434 -2.396 -5.278 149 2HB LYS 23 HBR LYS 23 -13.917 -4.017 -5.856 150 1HG LYS 23 HGR LYS 23 -15.959 -3.502 -5.068 151 2HG LYS 23 HGS LYS 23 -15.265 -3.804 -3.450 152 1HD LYS 23 HDS LYS 23 -14.514 -1.259 -3.751 153 2HD LYS 23 HDR LYS 23 -15.895 -1.246 -4.813 154 1HE LYS 23 HES LYS 23 -16.590 -0.538 -2.635 155 2HE LYS 23 HER LYS 23 -17.313 -2.125 -3.021 156 1HZ LYS 23 HZC LYS 23 -15.376 -3.056 -1.761 157 2HZ LYS 23 HZA LYS 23 -15.094 -1.550 -1.200 158 3HZ LYS 23 HZB LYS 23 -16.510 -2.292 -0.869 159 H VAL 24 HN VAL 24 -10.494 -3.096 -3.499 160 HA VAL 24 HA VAL 24 -11.375 -1.256 -1.361 161 HB VAL 24 HB VAL 24 -8.955 -0.566 -1.398 162 1HG1 VAL 24 HMG VAL 24 -10.092 -2.367 0.116 163 2HG1 VAL 24 HMG VAL 24 -9.075 -3.503 -0.802 164 3HG1 VAL 24 HMG VAL 24 -8.323 -2.177 0.116 165 1HG2 VAL 24 HMG VAL 24 -8.902 -2.258 -3.701 166 2HG2 VAL 24 HMG VAL 24 -7.613 -1.240 -3.015 167 3HG2 VAL 24 HMG VAL 24 -7.806 -2.923 -2.466 168 H ILE 25 HN ILE 25 -10.190 1.006 -1.761 169 HA ILE 25 HA ILE 25 -10.238 1.780 -4.599 170 HB ILE 25 HB ILE 25 -11.451 3.964 -3.860 171 1HG1 ILE 25 HG1 ILE 25 -12.811 2.261 -1.788 172 2HG1 ILE 25 HG1 ILE 25 -11.252 3.036 -1.387 173 1HG2 ILE 25 HMG ILE 25 -12.806 1.317 -4.288 174 2HG2 ILE 25 HMG ILE 25 -13.752 2.811 -4.056 175 3HG2 ILE 25 HMG ILE 25 -12.601 2.687 -5.412 176 1HD1 ILE 25 HMD ILE 25 -12.983 4.970 -2.616 177 2HD1 ILE 25 HMD ILE 25 -13.849 4.158 -1.285 178 3HD1 ILE 25 HMD ILE 25 -12.284 4.958 -0.976 179 H GLY 26 HN GLY 26 -8.700 3.200 -5.110 180 1HA GLY 26 HAR GLY 26 -7.405 4.755 -2.924 181 2HA GLY 26 HAS GLY 26 -6.414 3.984 -4.191 182 H ALA 27 HN ALA 27 -5.653 5.730 -5.246 183 HA ALA 27 HA ALA 27 -7.038 8.161 -5.511 184 1HB ALA 27 HMB ALA 27 -4.587 7.887 -5.564 185 2HB ALA 27 HMB ALA 27 -4.720 7.146 -7.179 186 3HB ALA 27 HMB ALA 27 -5.209 8.842 -6.934 187 H GLY 28 HN GLY 28 -9.087 7.659 -6.351 188 1HA GLY 28 HAS GLY 28 -10.706 7.354 -7.961 189 2HA GLY 28 HAR GLY 28 -9.481 7.799 -9.179 190 H LYS 29 HN LYS 29 -8.623 5.237 -7.041 191 HA LYS 29 HA LYS 29 -8.830 3.350 -9.315 192 1HB LYS 29 HBR LYS 29 -6.953 3.681 -6.991 193 2HB LYS 29 HBS LYS 29 -7.150 2.079 -7.758 194 1HG LYS 29 HGR LYS 29 -6.798 3.936 -9.871 195 2HG LYS 29 HGS LYS 29 -5.584 4.351 -8.626 196 1HD LYS 29 HDS LYS 29 -4.470 2.389 -8.810 197 2HD LYS 29 HDR LYS 29 -5.895 1.490 -9.256 198 1HE LYS 29 HES LYS 29 -4.777 3.497 -11.170 199 2HE LYS 29 HER LYS 29 -4.039 1.879 -10.999 200 1HZ LYS 29 HZB LYS 29 -6.913 2.192 -11.435 201 2HZ LYS 29 HZC LYS 29 -5.870 2.188 -12.692 202 3HZ LYS 29 HZA LYS 29 -5.971 0.885 -11.711 203 H SER 30 HN SER 30 -8.969 1.020 -8.686 204 HA SER 30 HA SER 30 -10.036 0.421 -6.065 205 1HB SER 30 HBS SER 30 -11.806 -1.090 -7.520 206 2HB SER 30 HBR SER 30 -12.193 0.403 -6.615 207 HG SER 30 HG SER 30 -13.034 0.805 -8.518 208 CH2 TRP 31 CH2 TRP 31 -3.171 1.041 -6.235 209 H TRP 31 HN TRP 31 -9.773 -1.733 -5.501 210 HA TRP 31 HA TRP 31 -8.091 -3.348 -7.328 211 1HB TRP 31 HBS TRP 31 -7.031 -2.945 -4.592 212 2HB TRP 31 HBR TRP 31 -6.191 -3.185 -6.149 213 HD1 TRP 31 HD1 TRP 31 -8.484 -0.229 -5.020 214 HE1 TRP 31 HE1 TRP 31 -7.133 1.947 -5.204 215 HE3 TRP 31 HE3 TRP 31 -3.994 -2.247 -6.301 216 HZ2 TRP 31 HZ2 TRP 31 -4.499 2.682 -5.830 217 HZ3 TRP 31 HZ3 TRP 31 -2.057 -0.757 -6.503 218 HH2 TRP 31 HH2 TRP 31 -2.311 1.666 -6.362 219 H HIS 32 HN ZHI 32 -7.685 -5.476 -6.607 220 HA HIS 32 HA ZHI 32 -9.631 -6.642 -4.741 221 1HB HIS 32 HBS ZHI 32 -7.280 -7.887 -6.232 222 2HB HIS 32 HBR ZHI 32 -8.337 -8.762 -5.086 223 HD2 HIS 32 HD2 ZHI 32 -11.112 -8.813 -5.957 224 HE1 HIS 32 HE1 ZHI 32 -10.010 -8.706 -10.019 225 HE2 HIS 32 HE2 ZHI 32 -11.800 -9.396 -8.385 226 H LYS 33 HN LYS 33 -9.102 -7.536 -2.766 227 HA LYS 33 HA LYS 33 -7.148 -6.399 -1.144 228 1HB LYS 33 HBR LYS 33 -7.484 -8.261 0.387 229 2HB LYS 33 HBS LYS 33 -9.039 -7.658 -0.258 230 1HG LYS 33 HGR LYS 33 -9.484 -9.856 -0.564 231 2HG LYS 33 HGS LYS 33 -8.487 -9.659 -2.033 232 1HD LYS 33 HDS LYS 33 -7.628 -11.560 -1.059 233 2HD LYS 33 HDR LYS 33 -6.502 -10.291 -0.663 234 1HE LYS 33 HES LYS 33 -6.684 -10.714 1.491 235 2HE LYS 33 HER LYS 33 -8.441 -10.400 1.409 236 1HZ LYS 33 HZB LYS 33 -8.225 -12.834 0.352 237 2HZ LYS 33 HZC LYS 33 -7.043 -12.888 1.477 238 3HZ LYS 33 HZA LYS 33 -8.575 -12.536 1.919 239 H SER 34 HN SER 34 -6.901 -9.035 -3.431 240 HA SER 34 HA SER 34 -4.361 -9.955 -2.450 241 1HB SER 34 HBS SER 34 -6.143 -11.278 -3.720 242 2HB SER 34 HBR SER 34 -5.466 -10.534 -5.198 243 HG SER 34 HG SER 34 -3.322 -11.211 -4.373 244 H CYS 35 HN CYS 35 -5.406 -7.565 -4.759 245 HA CYS 35 HA CYS 35 -2.820 -7.577 -6.144 246 1HB CYS 35 HBS CYS 35 -5.382 -6.058 -6.685 247 2HB CYS 35 HBR CYS 35 -3.914 -6.034 -7.704 248 H PHE 36 HN PHE 36 -3.388 -6.482 -3.328 249 HA PHE 36 HA PHE 36 -2.993 -3.595 -3.761 250 1HB PHE 36 HBS PHE 36 -4.735 -4.780 -2.092 251 2HB PHE 36 HBR PHE 36 -3.329 -4.691 -0.992 252 HD1 PHE 36 HD2 PHE 36 -2.082 -2.099 -1.686 253 HD2 PHE 36 HD1 PHE 36 -6.203 -3.183 -1.692 254 HE1 PHE 36 HE2 PHE 36 -2.696 0.245 -1.172 255 HE2 PHE 36 HE1 PHE 36 -6.840 -0.839 -1.345 256 HZ PHE 36 HZ PHE 36 -5.090 0.894 -1.215 257 NH1 ARG 37 NH1 ARG 37 0.521 -6.015 -8.884 258 NH2 ARG 37 NH2 ARG 37 2.660 -5.216 -9.139 259 H ARG 37 HN ARG 37 -0.916 -3.171 -4.109 260 HA ARG 37 HA ARG 37 1.086 -4.357 -2.250 261 1HB ARG 37 HBS ARG 37 1.302 -3.641 -5.192 262 2HB ARG 37 HBR ARG 37 2.658 -4.183 -4.163 263 1HG ARG 37 HGS ARG 37 2.138 -6.320 -4.501 264 2HG ARG 37 HGR ARG 37 0.451 -6.045 -3.981 265 1HD ARG 37 HDS ARG 37 0.421 -6.888 -6.201 266 2HD ARG 37 HDR ARG 37 -0.031 -5.161 -6.249 267 HE ARG 37 HE ARG 37 2.774 -5.443 -6.671 268 1HH1 ARG 37 HH1 ARG 37 -0.228 -6.325 -8.297 269 2HH1 ARG 37 HH1 ARG 37 0.410 -6.013 -9.877 270 1HH2 ARG 37 HH2 ARG 37 3.530 -4.922 -8.743 271 2HH2 ARG 37 HH2 ARG 37 2.536 -5.220 -10.130 272 H CYS 38 HN CYS 38 2.092 -2.986 -0.996 273 HA CYS 38 HA CYS 38 2.226 -0.165 -1.328 274 1HB CYS 38 HBS CYS 38 2.619 -1.521 0.774 275 2HB CYS 38 HBR CYS 38 4.252 -1.858 0.131 276 H ALA 39 HN ALA 39 2.925 0.629 -3.189 277 HA ALA 39 HA ALA 39 5.199 -0.091 -4.642 278 1HB ALA 39 HMB ALA 39 3.340 1.632 -5.135 279 2HB ALA 39 HMB ALA 39 4.388 2.782 -4.265 280 3HB ALA 39 HMB ALA 39 4.992 1.950 -5.721 281 H LYS 40 HN LYS 40 4.991 1.241 -1.494 282 HA LYS 40 HA LYS 40 7.350 2.974 -1.662 283 1HB LYS 40 HBR LYS 40 5.161 3.092 -0.095 284 2HB LYS 40 HBS LYS 40 6.244 2.157 0.976 285 1HG LYS 40 HGR LYS 40 7.980 4.032 0.473 286 2HG LYS 40 HGS LYS 40 6.563 4.975 -0.072 287 1HD LYS 40 HDS LYS 40 6.478 5.641 2.044 288 2HD LYS 40 HDR LYS 40 5.592 4.154 2.236 289 1HE LYS 40 HES LYS 40 7.123 4.185 4.005 290 2HE LYS 40 HER LYS 40 7.761 3.023 2.808 291 1HZ LYS 40 HZA LYS 40 8.989 5.133 1.993 292 2HZ LYS 40 HZB LYS 40 8.759 5.652 3.525 293 3HZ LYS 40 HZC LYS 40 9.579 4.267 3.245 294 H CYS 41 HN CYS 41 6.481 0.284 0.545 295 HA CYS 41 HA CYS 41 9.368 -0.012 1.070 296 1HB CYS 41 HBS CYS 41 8.775 -1.288 3.010 297 2HB CYS 41 HBR CYS 41 7.943 0.289 2.985 298 H GLY 42 HN GLY 42 6.862 -1.510 -0.715 299 1HA GLY 42 HAR GLY 42 7.253 -3.040 -2.480 300 2HA GLY 42 HAS GLY 42 8.855 -3.418 -1.794 301 H LYS 43 HN LYS 43 6.250 -3.201 0.453 302 HA LYS 43 HA LYS 43 6.032 -6.164 0.638 303 1HB LYS 43 HBS LYS 43 5.132 -3.961 2.521 304 2HB LYS 43 HBR LYS 43 4.729 -5.691 2.710 305 1HG LYS 43 HGR LYS 43 7.616 -5.112 2.393 306 2HG LYS 43 HGS LYS 43 6.873 -4.443 3.873 307 1HD LYS 43 HDS LYS 43 5.920 -7.093 3.569 308 2HD LYS 43 HDR LYS 43 7.632 -7.133 3.251 309 1HE LYS 43 HES LYS 43 7.020 -7.521 5.631 310 2HE LYS 43 HER LYS 43 8.182 -6.194 5.342 311 1HZ LYS 43 HZA LYS 43 5.703 -5.066 5.249 312 2HZ LYS 43 HZB LYS 43 5.633 -6.088 6.522 313 3HZ LYS 43 HZC LYS 43 6.791 -4.937 6.460 314 H SER 44 HN SER 44 4.470 -7.009 -0.515 315 HA SER 44 HA SER 44 2.050 -5.442 -1.189 316 1HB SER 44 HBS SER 44 1.436 -7.177 -2.661 317 2HB SER 44 HBR SER 44 3.173 -6.868 -2.941 318 HG SER 44 HG SER 44 3.537 -8.578 -1.258 319 H LEU 45 HN LEU 45 0.338 -5.532 0.043 320 HA LEU 45 HA LEU 45 0.082 -7.705 2.046 321 1HB LEU 45 HBS LEU 45 -0.650 -5.456 3.490 322 2HB LEU 45 HBR LEU 45 0.800 -6.406 3.694 323 HG LEU 45 HG LEU 45 1.676 -4.578 1.870 324 1HD1 LEU 45 HMD LEU 45 -0.891 -4.024 1.882 325 2HD1 LEU 45 HMD LEU 45 -0.460 -3.064 3.322 326 3HD1 LEU 45 HMD LEU 45 0.295 -2.701 1.748 327 1HD2 LEU 45 HMD LEU 45 1.836 -4.902 4.637 328 2HD2 LEU 45 HMD LEU 45 2.747 -3.706 3.683 329 3HD2 LEU 45 HMD LEU 45 1.203 -3.248 4.444 330 H GLU 46 HN GLU 46 -1.936 -6.615 3.485 331 HA GLU 46 HA GLU 46 -4.243 -5.992 1.942 332 1HB GLU 46 HBS GLU 46 -5.188 -8.294 2.062 333 2HB GLU 46 HBR GLU 46 -4.189 -7.937 0.761 334 1HG GLU 46 HGS GLU 46 -2.359 -9.206 1.715 335 2HG GLU 46 HGR GLU 46 -3.144 -9.319 3.313 336 H SER 47 HN SER 47 -6.261 -6.648 3.142 337 HA SER 47 HA SER 47 -7.544 -7.091 4.982 338 1HB SER 47 HBS SER 47 -6.098 -9.115 5.207 339 2HB SER 47 HBR SER 47 -5.055 -8.184 6.318 340 HG SER 47 HG SER 47 -6.508 -9.481 7.446 341 H THR 48 HN THR 48 -4.311 -6.201 6.259 342 HA THR 48 HA THR 48 -5.261 -4.137 8.020 343 HB THR 48 HB THR 48 -2.723 -3.317 7.487 344 HG1 THR 48 HG1 THR 48 -2.118 -4.385 6.167 345 1HG2 THR 48 HMG THR 48 -3.787 -4.435 9.621 346 2HG2 THR 48 HMG THR 48 -2.878 -5.859 9.058 347 3HG2 THR 48 HMG THR 48 -2.019 -4.339 9.417 348 H THR 49 HN THR 49 -4.070 -1.863 7.500 349 HA THR 49 HA THR 49 -5.934 -0.909 5.483 350 HB THR 49 HB THR 49 -4.257 0.987 7.150 351 HG1 THR 49 HG1 THR 49 -5.324 0.633 8.767 352 1HG2 THR 49 HMG THR 49 -6.834 1.028 5.797 353 2HG2 THR 49 HMG THR 49 -6.950 1.568 7.493 354 3HG2 THR 49 HMG THR 49 -5.818 2.373 6.377 355 H LEU 50 HN LEU 50 -5.183 1.295 4.444 356 HA LEU 50 HA LEU 50 -2.500 0.971 3.206 357 1HB LEU 50 HBS LEU 50 -3.816 1.273 1.013 358 2HB LEU 50 HBR LEU 50 -3.801 -0.322 1.818 359 HG LEU 50 HG LEU 50 -6.078 0.968 2.807 360 1HD1 LEU 50 HMD LEU 50 -5.380 2.196 0.365 361 2HD1 LEU 50 HMD LEU 50 -6.696 1.055 -0.011 362 3HD1 LEU 50 HMD LEU 50 -6.929 2.302 1.241 363 1HD2 LEU 50 HMD LEU 50 -5.283 -1.325 1.187 364 2HD2 LEU 50 HMD LEU 50 -6.557 -1.181 2.425 365 3HD2 LEU 50 HMD LEU 50 -6.893 -0.709 0.740 366 H ALA 51 HN ALA 51 -2.715 2.793 1.223 367 HA ALA 51 HA ALA 51 -3.847 5.326 2.138 368 1HB ALA 51 HMB ALA 51 -0.865 4.803 2.256 369 2HB ALA 51 HMB ALA 51 -1.637 6.405 2.363 370 3HB ALA 51 HMB ALA 51 -1.951 5.178 3.617 371 H ASP 52 HN ASP 52 -4.799 5.293 0.106 372 HA ASP 52 HA ASP 52 -3.401 5.099 -2.304 373 1HB ASP 52 HBR ASP 52 -5.311 5.986 -3.388 374 2HB ASP 52 HBS ASP 52 -5.833 4.909 -2.061 375 H LYS 53 HN LYS 53 -3.024 6.762 -3.922 376 HA LYS 53 HA LYS 53 -3.113 9.497 -3.439 377 1HB LYS 53 HBS LYS 53 -1.177 8.728 -1.820 378 2HB LYS 53 HBR LYS 53 -0.216 8.725 -3.326 379 1HG LYS 53 HGR LYS 53 -1.474 11.154 -3.495 380 2HG LYS 53 HGS LYS 53 -1.266 10.988 -1.728 381 1HD LYS 53 HDS LYS 53 1.034 10.908 -1.850 382 2HD LYS 53 HDR LYS 53 1.035 10.399 -3.515 383 1HE LYS 53 HES LYS 53 0.187 12.644 -4.180 384 2HE LYS 53 HER LYS 53 0.394 13.144 -2.478 385 1HZ LYS 53 HZA LYS 53 2.565 12.058 -4.130 386 2HZ LYS 53 HZB LYS 53 2.284 13.656 -3.944 387 3HZ LYS 53 HZC LYS 53 2.694 12.743 -2.653 388 H ASP 54 HN ASP 54 -3.231 10.308 -5.388 389 HA ASP 54 HA ASP 54 -2.800 10.812 -7.544 390 1HB ASP 54 HBR ASP 54 -0.548 11.123 -6.694 391 2HB ASP 54 HBS ASP 54 -0.169 9.414 -7.055 392 H GLY 55 HN GLY 55 -0.947 7.813 -7.741 393 1HA GLY 55 HAR GLY 55 -3.180 6.489 -9.130 394 2HA GLY 55 HAS GLY 55 -1.674 6.688 -10.065 395 H GLU 56 HN GLU 56 -1.342 6.432 -6.640 396 HA GLU 56 HA GLU 56 -0.683 3.544 -6.707 397 1HB GLU 56 HBS GLU 56 1.542 4.221 -5.805 398 2HB GLU 56 HBR GLU 56 1.340 4.263 -7.471 399 1HG GLU 56 HGS GLU 56 1.957 6.446 -7.495 400 2HG GLU 56 HGR GLU 56 0.634 6.901 -6.388 401 H ILE 57 HN ILE 57 0.749 3.373 -4.431 402 HA ILE 57 HA ILE 57 -1.080 4.336 -2.303 403 HB ILE 57 HB ILE 57 -1.662 1.998 -1.741 404 1HG1 ILE 57 HG1 ILE 57 -0.113 1.280 -4.259 405 2HG1 ILE 57 HG1 ILE 57 0.378 0.940 -2.575 406 1HG2 ILE 57 HMG ILE 57 -2.299 2.762 -4.596 407 2HG2 ILE 57 HMG ILE 57 -3.107 1.452 -3.694 408 3HG2 ILE 57 HMG ILE 57 -3.242 3.138 -3.130 409 1HD1 ILE 57 HMD ILE 57 -2.273 -0.111 -3.378 410 2HD1 ILE 57 HMD ILE 57 -0.863 -0.845 -4.188 411 3HD1 ILE 57 HMD ILE 57 -0.976 -0.859 -2.407 412 OH TYR 58 OH TYR 58 3.157 8.358 -2.580 413 H TYR 58 HN TYR 58 -0.423 3.711 -0.178 414 HA TYR 58 HA TYR 58 2.003 2.138 0.074 415 1HB TYR 58 HBS TYR 58 2.024 4.435 1.965 416 2HB TYR 58 HBR TYR 58 3.373 3.549 1.206 417 HD1 TYR 58 HD2 TYR 58 0.626 5.903 0.197 418 HD2 TYR 58 HD1 TYR 58 4.725 4.835 -0.186 419 HE1 TYR 58 HE2 TYR 58 0.973 7.803 -1.316 420 HE2 TYR 58 HE1 TYR 58 5.059 6.668 -1.790 421 HH TYR 58 HH TYR 58 2.473 8.066 -3.374 422 H CYS 59 HN CYS 59 2.317 1.625 2.490 423 HA CYS 59 HA CYS 59 -0.310 0.421 2.860 424 1HB CYS 59 HBR CYS 59 0.747 -1.525 3.540 425 2HB CYS 59 HBS CYS 59 1.624 -0.884 2.131 426 H LYS 60 HN LYS 60 -0.679 -0.670 5.069 427 HA LYS 60 HA LYS 60 -0.609 1.430 7.157 428 1HB LYS 60 HBS LYS 60 -2.689 0.147 6.875 429 2HB LYS 60 HBR LYS 60 -1.795 -1.368 7.191 430 1HG LYS 60 HGR LYS 60 -2.965 -0.730 9.201 431 2HG LYS 60 HGS LYS 60 -1.216 -0.477 9.462 432 1HD LYS 60 HDS LYS 60 -1.400 1.736 9.668 433 2HD LYS 60 HDR LYS 60 -2.592 1.862 8.404 434 1HE LYS 60 HES LYS 60 -4.043 2.341 10.010 435 2HE LYS 60 HER LYS 60 -4.013 0.588 10.350 436 1HZ LYS 60 HZA LYS 60 -2.046 2.354 11.578 437 2HZ LYS 60 HZB LYS 60 -3.542 2.234 12.222 438 3HZ LYS 60 HZC LYS 60 -2.597 0.907 12.096 439 H GLY 61 HN GLY 61 1.093 -1.337 6.026 440 1HA GLY 61 HAR GLY 61 2.634 -2.004 8.342 441 2HA GLY 61 HAS GLY 61 3.128 -2.195 6.638 442 H CYS 62 HN CYS 62 2.383 0.854 6.461 443 HA CYS 62 HA CYS 62 5.137 1.678 7.093 444 1HB CYS 62 HBS CYS 62 3.215 2.021 4.876 445 2HB CYS 62 HBR CYS 62 4.183 3.468 5.276 446 OH TYR 63 OH TYR 63 -2.225 9.288 10.061 447 H TYR 63 HN TYR 63 1.856 3.077 6.888 448 HA TYR 63 HA TYR 63 2.252 5.291 8.614 449 1HB TYR 63 HBS TYR 63 0.205 4.568 7.147 450 2HB TYR 63 HBR TYR 63 -0.297 3.682 8.615 451 HD1 TYR 63 HD2 TYR 63 0.476 7.050 7.259 452 HD2 TYR 63 HD1 TYR 63 -1.267 4.870 10.468 453 HE1 TYR 63 HE2 TYR 63 -0.625 9.099 8.041 454 HE2 TYR 63 HE1 TYR 63 -2.354 6.921 11.278 455 HH TYR 63 HH TYR 63 -2.589 9.678 9.112 456 H ALA 64 HN ALA 64 2.322 1.908 9.184 457 HA ALA 64 HA ALA 64 2.030 2.177 12.107 458 1HB ALA 64 HMB ALA 64 1.290 0.128 10.924 459 2HB ALA 64 HMB ALA 64 2.980 -0.174 10.449 460 3HB ALA 64 HMB ALA 64 2.526 -0.173 12.172 461 H LYS 65 HN LYS 65 4.590 1.060 9.851 462 HA LYS 65 HA LYS 65 6.648 1.087 11.670 463 1HB LYS 65 HBR LYS 65 6.403 0.894 8.802 464 2HB LYS 65 HBS LYS 65 7.828 1.883 9.228 465 1HG LYS 65 HGR LYS 65 8.644 -0.326 9.085 466 2HG LYS 65 HGS LYS 65 8.459 -0.019 10.836 467 1HD LYS 65 HDS LYS 65 7.451 -1.997 10.844 468 2HD LYS 65 HDR LYS 65 6.070 -1.035 10.390 469 1HE LYS 65 HES LYS 65 6.697 -1.491 7.964 470 2HE LYS 65 HER LYS 65 7.797 -2.733 8.628 471 1HZ LYS 65 HZA LYS 65 5.078 -2.767 9.583 472 2HZ LYS 65 HZB LYS 65 5.296 -3.213 8.027 473 3HZ LYS 65 HZC LYS 65 6.076 -4.008 9.220 474 H ASN 66 HN ASN 66 5.086 3.803 10.274 475 HA ASN 66 HA ASN 66 6.698 5.509 12.022 476 1HB ASN 66 HBR ASN 66 6.477 6.073 9.066 477 2HB ASN 66 HBS ASN 66 7.135 7.177 10.308 478 1HD2 ASN 66 HD2 ASN 66 9.476 4.409 8.566 479 2HD2 ASN 66 HD2 ASN 66 7.892 4.838 8.011 480 H PHE 67 HN PHE 67 4.424 4.901 12.869 481 HA PHE 67 HA PHE 67 2.179 6.305 12.016 482 1HB PHE 67 HBS PHE 67 1.689 6.430 14.639 483 2HB PHE 67 HBR PHE 67 1.572 4.900 13.720 484 HD1 PHE 67 HD2 PHE 67 4.795 6.528 14.762 485 HD2 PHE 67 HD1 PHE 67 1.961 3.409 15.396 486 HE1 PHE 67 HE2 PHE 67 6.336 5.465 16.377 487 HE2 PHE 67 HE1 PHE 67 3.481 2.323 16.988 488 HZ PHE 67 HZ PHE 67 5.645 3.379 17.524 489 H GLY 68 HN GLY 68 2.376 8.339 11.351 490 1HA GLY 68 HAR GLY 68 2.152 10.638 11.629 491 2HA GLY 68 HAS GLY 68 2.284 10.412 13.396 492 HA PRO 69 HA PRO 69 6.587 10.544 10.992 493 1HB PRO 69 HBS PRO 69 6.185 12.859 9.458 494 2HB PRO 69 HBR PRO 69 6.830 11.428 8.979 495 1HG PRO 69 HGS PRO 69 4.433 12.325 8.298 496 2HG PRO 69 HGR PRO 69 4.897 10.725 8.193 497 1HD PRO 69 HDS PRO 69 3.152 11.912 10.033 498 2HD PRO 69 HDR PRO 69 3.350 10.305 9.695 499 H LYS 70 HN LYS 70 7.842 10.951 12.598 500 HA LYS 70 HA LYS 70 7.612 13.267 14.265 501 1HB LYS 70 HBR LYS 70 9.565 11.066 13.867 502 2HB LYS 70 HBS LYS 70 10.219 12.596 14.517 503 1HG LYS 70 HGR LYS 70 9.575 11.003 16.304 504 2HG LYS 70 HGS LYS 70 8.639 12.523 16.373 505 1HD LYS 70 HDS LYS 70 6.685 11.548 15.794 506 2HD LYS 70 HDR LYS 70 7.451 10.346 14.793 507 1HE LYS 70 HES LYS 70 7.418 8.824 16.393 508 2HE LYS 70 HER LYS 70 8.191 9.952 17.542 509 1HZ LYS 70 HZA LYS 70 5.954 10.932 17.819 510 2HZ LYS 70 HZB LYS 70 5.326 9.696 16.957 511 3HZ LYS 70 HZC LYS 70 6.084 9.402 18.373 512 H GLY 71 HN GLY 71 7.711 15.224 13.402 513 1HA GLY 71 HAR GLY 71 10.031 15.876 11.638 514 2HA GLY 71 HAS GLY 71 8.423 16.600 11.371 515 H PHE 72 HN PHE 72 10.552 18.232 11.783 516 HA PHE 72 HA PHE 72 11.328 19.985 13.035 517 1HB PHE 72 HBS PHE 72 8.761 19.890 13.988 518 2HB PHE 72 HBR PHE 72 9.692 19.525 15.470 519 HD1 PHE 72 HD2 PHE 72 12.001 21.210 15.484 520 HD2 PHE 72 HD1 PHE 72 8.134 22.001 13.880 521 HE1 PHE 72 HE2 PHE 72 12.434 23.639 15.653 522 HE2 PHE 72 HE1 PHE 72 8.540 24.415 14.033 523 HZ PHE 72 HZ PHE 72 10.713 25.238 14.863 524 H GLY 73 HN GLY 73 13.312 19.405 13.524 525 1HA GLY 73 HAS GLY 73 13.828 17.065 15.190 526 2HA GLY 73 HAR GLY 73 15.024 18.024 14.278 527 H PHE 74 HN PHE 74 16.014 17.427 16.531 528 HA PHE 74 HA PHE 74 15.575 19.744 18.348 529 1HB PHE 74 HBR PHE 74 17.020 17.112 18.874 530 2HB PHE 74 HBS PHE 74 17.100 18.540 19.947 531 HD1 PHE 74 HD2 PHE 74 14.545 16.216 18.379 532 HD2 PHE 74 HD1 PHE 74 15.574 18.885 21.537 533 HE1 PHE 74 HE2 PHE 74 12.502 15.549 19.601 534 HE2 PHE 74 HE1 PHE 74 13.555 18.238 22.771 535 HZ PHE 74 HZ PHE 74 12.047 16.525 21.834 536 H GLY 75 HN GLY 75 16.647 21.334 17.346 537 1HA GLY 75 HAR GLY 75 18.479 22.689 17.035 538 2HA GLY 75 HAS GLY 75 19.444 21.433 17.856 539 H GLN 76 HN GLN 76 20.073 19.537 16.545 540 HA GLN 76 HA GLN 76 20.260 20.085 13.665 541 1HB GLN 76 HBS GLN 76 22.583 20.118 15.484 542 2HB GLN 76 HBR GLN 76 22.747 19.074 14.043 543 1HG GLN 76 HGS GLN 76 22.068 22.028 14.074 544 2HG GLN 76 HGR GLN 76 23.630 21.296 13.609 545 1HE2 GLN 76 HE2 GLN 76 21.755 22.158 10.545 546 2HE2 GLN 76 HE2 GLN 76 22.322 23.020 11.936 547 H GLY 77 HN GLY 77 19.413 18.409 12.742 548 1HA GLY 77 HAS GLY 77 19.342 15.730 13.874 549 2HA GLY 77 HAR GLY 77 18.863 16.216 12.226 550 H ALA 78 HN ALA 78 19.997 14.174 11.708 551 HA ALA 78 HA ALA 78 21.714 13.131 10.602 552 1HB ALA 78 HMB ALA 78 22.045 15.273 9.437 553 2HB ALA 78 HMB ALA 78 23.121 15.811 10.752 554 3HB ALA 78 HMB ALA 78 23.577 14.414 9.743 555 H GLY 79 HN GLY 79 23.710 15.441 12.421 556 1HA GLY 79 HAR GLY 79 24.543 13.443 14.410 557 2HA GLY 79 HAS GLY 79 25.717 13.779 13.110 558 H ALA 80 HN ALA 80 27.030 14.509 14.953 559 HA ALA 80 HA ALA 80 26.320 17.260 15.867 560 1HB ALA 80 HMB ALA 80 27.553 14.970 17.424 561 2HB ALA 80 HMB ALA 80 27.347 16.637 18.018 562 3HB ALA 80 HMB ALA 80 25.917 15.649 17.625 563 H LEU 81 HN LEU 81 28.948 14.891 15.366 564 HA LEU 81 HA LEU 81 30.936 17.038 15.631 565 1HB LEU 81 HBR LEU 81 31.285 14.043 15.313 566 2HB LEU 81 HBS LEU 81 32.500 15.231 15.867 567 HG LEU 81 HG LEU 81 30.061 15.140 17.506 568 1HD1 LEU 81 HMD LEU 81 30.270 12.751 16.900 569 2HD1 LEU 81 HMD LEU 81 31.961 12.773 17.460 570 3HD1 LEU 81 HMD LEU 81 30.636 13.051 18.618 571 1HD2 LEU 81 HMD LEU 81 33.062 15.046 17.918 572 2HD2 LEU 81 HMD LEU 81 31.963 16.427 18.162 573 3HD2 LEU 81 HMD LEU 81 31.883 15.021 19.254 574 H ILE 82 HN ILE 82 29.105 16.638 13.245 575 HA ILE 82 HA ILE 82 31.203 16.768 11.194 576 HB ILE 82 HB ILE 82 29.640 15.336 9.667 577 1HG1 ILE 82 HG1 ILE 82 28.864 13.938 12.224 578 2HG1 ILE 82 HG1 ILE 82 27.919 15.344 11.657 579 1HG2 ILE 82 HMG ILE 82 31.354 14.077 11.815 580 2HG2 ILE 82 HMG ILE 82 30.714 13.201 10.400 581 3HG2 ILE 82 HMG ILE 82 31.837 14.567 10.169 582 1HD1 ILE 82 HMD ILE 82 28.393 13.401 9.532 583 2HD1 ILE 82 HMD ILE 82 27.543 12.693 10.931 584 3HD1 ILE 82 HMD ILE 82 26.869 14.127 10.111 585 H HIS 83 HN HIS 83 30.909 18.591 10.186 586 HA HIS 83 HA HIS 83 29.942 20.288 9.001 587 1HB HIS 83 HBS HIS 83 27.669 18.294 8.833 588 2HB HIS 83 HBR HIS 83 27.442 19.990 8.314 589 HD1 HIS 83 HD1 HIS 83 27.593 17.273 6.428 590 HD2 HIS 83 HD2 HIS 83 30.492 20.220 6.935 591 HE1 HIS 83 HE1 HIS 83 29.141 17.086 4.466 592 HE2 HIS 83 HE2 HIS 83 30.911 18.852 4.778 593 H SER 84 HN SER 84 29.675 19.741 12.001 594 HA SER 84 HA SER 84 27.880 22.071 12.429 595 1HB SER 84 HBS SER 84 27.910 19.508 13.847 596 2HB SER 84 HBR SER 84 28.063 20.928 14.921 597 HG SER 84 HG SER 84 26.043 21.144 14.799 598 H GLN 85 HN GLN 85 29.810 23.243 11.865 599 HA GLN 85 HA GLN 85 31.684 23.566 14.119 600 1HB GLN 85 HBR GLN 85 32.604 21.790 12.627 601 2HB GLN 85 HBS GLN 85 32.672 23.002 11.316 602 1HG GLN 85 HGS GLN 85 34.300 24.282 12.439 603 2HG GLN 85 HGR GLN 85 34.023 23.427 13.983 604 1HE2 GLN 85 HE2 GLN 85 37.109 21.958 13.050 605 2HE2 GLN 85 HE2 GLN 85 36.389 23.290 13.892 Start of MODEL 11 Raw file had 605 H/Q atoms Start of MODEL 11 1 1H MET 1 HNC MET 1 -30.587 -7.404 -11.934 2 2H MET 1 HN MET 1 -31.359 -6.261 -11.057 3 3H MET 1 HNB MET 1 -32.101 -6.944 -12.343 4 HA MET 1 HA MET 1 -30.764 -5.935 -13.887 5 1HB MET 1 HBS MET 1 -32.299 -4.467 -12.022 6 2HB MET 1 HBR MET 1 -30.820 -3.513 -12.326 7 1HG MET 1 HGS MET 1 -31.228 -3.741 -14.787 8 2HG MET 1 HGR MET 1 -32.737 -4.611 -14.420 9 1HE MET 1 HME MET 1 -33.913 -2.754 -15.880 10 2HE MET 1 HME MET 1 -34.917 -3.268 -14.500 11 3HE MET 1 HME MET 1 -34.830 -1.544 -14.945 12 H ALA 2 HN ALA 2 -29.663 -4.780 -10.675 13 HA ALA 2 HA ALA 2 -26.875 -5.412 -11.121 14 1HB ALA 2 HMB ALA 2 -27.888 -2.613 -11.669 15 2HB ALA 2 HMB ALA 2 -26.188 -3.009 -11.315 16 3HB ALA 2 HMB ALA 2 -26.977 -3.690 -12.760 17 H GLN 3 HN GLN 3 -29.347 -3.419 -9.540 18 HA GLN 3 HA GLN 3 -27.584 -2.761 -7.337 19 1HB GLN 3 HBS GLN 3 -29.998 -1.704 -8.429 20 2HB GLN 3 HBR GLN 3 -30.266 -2.075 -6.702 21 1HG GLN 3 HGS GLN 3 -27.723 -0.704 -7.359 22 2HG GLN 3 HGR GLN 3 -29.216 0.243 -7.625 23 1HE2 GLN 3 HE2 GLN 3 -28.461 1.196 -4.289 24 2HE2 GLN 3 HE2 GLN 3 -28.174 1.581 -5.952 25 H LYS 4 HN LYS 4 -29.348 -2.738 -5.196 26 HA LYS 4 HA LYS 4 -29.857 -4.038 -3.372 27 1HB LYS 4 HBS LYS 4 -30.822 -5.646 -5.587 28 2HB LYS 4 HBR LYS 4 -30.111 -6.671 -4.309 29 1HG LYS 4 HGR LYS 4 -32.101 -6.533 -3.281 30 2HG LYS 4 HGS LYS 4 -31.664 -4.845 -2.892 31 1HD LYS 4 HDS LYS 4 -33.517 -4.265 -3.931 32 2HD LYS 4 HDR LYS 4 -32.603 -4.536 -5.389 33 1HE LYS 4 HES LYS 4 -33.591 -7.063 -4.649 34 2HE LYS 4 HER LYS 4 -34.926 -5.892 -4.446 35 1HZ LYS 4 HZC LYS 4 -34.415 -5.126 -6.701 36 2HZ LYS 4 HZA LYS 4 -33.330 -6.334 -6.872 37 3HZ LYS 4 HZB LYS 4 -34.912 -6.680 -6.660 38 H VAL 5 HN VAL 5 -28.755 -5.359 -1.945 39 HA VAL 5 HA VAL 5 -25.994 -5.224 -2.310 40 HB VAL 5 HB VAL 5 -27.292 -5.159 -0.171 41 1HG1 VAL 5 HMG VAL 5 -27.260 -8.170 -0.474 42 2HG1 VAL 5 HMG VAL 5 -27.558 -7.319 1.060 43 3HG1 VAL 5 HMG VAL 5 -28.675 -7.103 -0.309 44 1HG2 VAL 5 HMG VAL 5 -24.661 -6.092 -0.695 45 2HG2 VAL 5 HMG VAL 5 -25.276 -5.213 0.726 46 3HG2 VAL 5 HMG VAL 5 -25.296 -6.993 0.704 47 H GLY 6 HN GLY 6 -24.366 -6.818 -2.344 48 1HA GLY 6 HAS GLY 6 -24.537 -9.531 -3.007 49 2HA GLY 6 HAR GLY 6 -24.867 -8.634 -4.513 50 H GLY 7 HN GLY 7 -23.259 -6.411 -4.203 51 1HA GLY 7 HAR GLY 7 -20.890 -5.849 -3.570 52 2HA GLY 7 HAS GLY 7 -20.498 -7.540 -3.981 53 H SER 8 HN SER 8 -19.888 -7.974 -5.990 54 HA SER 8 HA SER 8 -19.505 -7.837 -8.219 55 1HB SER 8 HBS SER 8 -21.255 -7.299 -9.598 56 2HB SER 8 HBR SER 8 -22.076 -7.731 -8.072 57 HG SER 8 HG SER 8 -22.276 -5.553 -9.604 58 H ASP 9 HN ASP 9 -17.718 -6.860 -8.730 59 HA ASP 9 HA ASP 9 -17.567 -4.231 -9.646 60 1HB ASP 9 HBR ASP 9 -17.254 -4.442 -6.747 61 2HB ASP 9 HBS ASP 9 -15.904 -3.614 -7.577 62 H GLY 10 HN GLY 10 -15.497 -3.642 -10.380 63 1HA GLY 10 HAR GLY 10 -13.933 -6.123 -10.926 64 2HA GLY 10 HAS GLY 10 -14.375 -4.892 -12.139 65 H CYS 11 HN CYS 11 -11.790 -5.656 -11.958 66 HA CYS 11 HA CYS 11 -10.399 -3.601 -10.321 67 1HB CYS 11 HBS CYS 11 -10.350 -6.112 -9.719 68 2HB CYS 11 HBR CYS 11 -9.290 -6.275 -11.147 69 HA PRO 12 HA PRO 12 -8.685 -2.248 -14.183 70 1HB PRO 12 HBR PRO 12 -7.747 -0.067 -12.717 71 2HB PRO 12 HBS PRO 12 -8.783 -0.061 -13.992 72 1HG PRO 12 HGS PRO 12 -9.465 0.458 -11.484 73 2HG PRO 12 HGR PRO 12 -10.540 0.073 -12.700 74 1HD PRO 12 HDS PRO 12 -9.674 -1.530 -10.563 75 2HD PRO 12 HDR PRO 12 -11.007 -1.727 -11.523 76 NH1 ARG 13 NH1 ARG 13 -0.995 -4.556 -8.592 77 NH2 ARG 13 NH2 ARG 13 0.279 -2.646 -8.659 78 H ARG 13 HN ARG 13 -7.388 -3.374 -11.412 79 HA ARG 13 HA ARG 13 -4.580 -2.712 -12.030 80 1HB ARG 13 HBR ARG 13 -5.549 -2.881 -9.659 81 2HB ARG 13 HBS ARG 13 -5.554 -4.648 -9.925 82 1HG ARG 13 HGS ARG 13 -3.343 -4.819 -9.601 83 2HG ARG 13 HGR ARG 13 -2.992 -3.367 -10.580 84 1HD ARG 13 HDS ARG 13 -4.071 -2.160 -8.488 85 2HD ARG 13 HDR ARG 13 -3.521 -3.649 -7.668 86 HE ARG 13 HE ARG 13 -1.886 -1.486 -8.315 87 1HH1 ARG 13 HH1 ARG 13 -1.885 -5.005 -8.513 88 2HH1 ARG 13 HH1 ARG 13 -0.163 -5.104 -8.667 89 1HH2 ARG 13 HH2 ARG 13 0.352 -1.648 -8.639 90 2HH2 ARG 13 HH2 ARG 13 1.104 -3.207 -8.730 91 H CYS 14 HN CYS 14 -6.203 -5.792 -11.207 92 HA CYS 14 HA CYS 14 -4.067 -7.151 -12.650 93 1HB CYS 14 HBR CYS 14 -4.971 -9.194 -11.651 94 2HB CYS 14 HBS CYS 14 -4.584 -7.926 -10.456 95 H GLY 15 HN GLY 15 -7.287 -6.195 -13.274 96 1HA GLY 15 HAR GLY 15 -8.160 -6.090 -15.457 97 2HA GLY 15 HAS GLY 15 -7.034 -7.379 -15.960 98 H GLN 16 HN GLN 16 -8.706 -7.898 -12.992 99 HA GLN 16 HA GLN 16 -10.612 -9.723 -14.341 100 1HB GLN 16 HBR GLN 16 -8.964 -9.996 -11.999 101 2HB GLN 16 HBS GLN 16 -10.689 -10.171 -11.566 102 1HG GLN 16 HGS GLN 16 -9.739 -12.333 -12.089 103 2HG GLN 16 HGR GLN 16 -10.941 -11.873 -13.328 104 1HE2 GLN 16 HE2 GLN 16 -8.783 -12.066 -16.006 105 2HE2 GLN 16 HE2 GLN 16 -10.389 -11.858 -15.392 106 H ALA 17 HN ALA 17 -12.757 -9.895 -13.555 107 HA ALA 17 HA ALA 17 -13.730 -7.513 -12.050 108 1HB ALA 17 HMB ALA 17 -14.872 -8.964 -14.399 109 2HB ALA 17 HMB ALA 17 -15.987 -8.345 -13.154 110 3HB ALA 17 HMB ALA 17 -14.884 -7.227 -13.996 111 H VAL 18 HN VAL 18 -15.097 -7.888 -10.361 112 HA VAL 18 HA VAL 18 -14.679 -10.589 -9.247 113 HB VAL 18 HB VAL 18 -15.327 -8.104 -7.672 114 1HG1 VAL 18 HMG VAL 18 -14.294 -10.822 -7.066 115 2HG1 VAL 18 HMG VAL 18 -13.607 -9.465 -6.140 116 3HG1 VAL 18 HMG VAL 18 -15.364 -9.751 -6.128 117 1HG2 VAL 18 HMG VAL 18 -12.819 -8.723 -9.111 118 2HG2 VAL 18 HMG VAL 18 -13.489 -7.167 -8.565 119 3HG2 VAL 18 HMG VAL 18 -12.645 -8.227 -7.411 120 OH TYR 19 OH TYR 19 -23.160 -11.898 -12.392 121 H TYR 19 HN TYR 19 -16.213 -11.817 -8.398 122 HA TYR 19 HA TYR 19 -19.004 -10.771 -8.402 123 1HB TYR 19 HBR TYR 19 -17.938 -13.223 -9.508 124 2HB TYR 19 HBS TYR 19 -19.056 -13.593 -8.166 125 HD1 TYR 19 HD2 TYR 19 -18.805 -11.638 -11.337 126 HD2 TYR 19 HD1 TYR 19 -21.380 -13.605 -8.584 127 HE1 TYR 19 HE2 TYR 19 -20.703 -11.240 -12.841 128 HE2 TYR 19 HE1 TYR 19 -23.284 -13.241 -10.094 129 HH TYR 19 HH TYR 19 -23.180 -10.810 -12.401 130 H ALA 20 HN ALA 20 -19.795 -10.444 -6.472 131 HA ALA 20 HA ALA 20 -19.846 -10.179 -4.194 132 1HB ALA 20 HMB ALA 20 -19.847 -12.771 -4.256 133 2HB ALA 20 HMB ALA 20 -18.126 -12.619 -3.820 134 3HB ALA 20 HMB ALA 20 -19.378 -11.936 -2.753 135 H ALA 21 HN ALA 21 -18.694 -8.354 -4.082 136 HA ALA 21 HA ALA 21 -16.230 -8.032 -5.277 137 1HB ALA 21 HMB ALA 21 -18.019 -6.316 -4.584 138 2HB ALA 21 HMB ALA 21 -17.134 -6.230 -3.039 139 3HB ALA 21 HMB ALA 21 -16.308 -5.820 -4.563 140 H GLU 22 HN GLU 22 -14.215 -8.438 -4.771 141 HA GLU 22 HA GLU 22 -13.446 -8.789 -1.904 142 1HB GLU 22 HBR GLU 22 -11.622 -9.426 -4.168 143 2HB GLU 22 HBS GLU 22 -11.663 -10.005 -2.595 144 1HG GLU 22 HGS GLU 22 -14.131 -10.792 -3.706 145 2HG GLU 22 HGR GLU 22 -12.884 -11.289 -4.881 146 H LYS 23 HN LYS 23 -14.065 -6.385 -3.687 147 HA LYS 23 HA LYS 23 -11.374 -5.339 -4.328 148 1HB LYS 23 HBS LYS 23 -12.572 -3.732 -5.745 149 2HB LYS 23 HBR LYS 23 -12.988 -5.420 -6.157 150 1HG LYS 23 HGR LYS 23 -15.140 -4.837 -6.029 151 2HG LYS 23 HGS LYS 23 -14.918 -4.621 -4.269 152 1HD LYS 23 HDS LYS 23 -13.996 -2.266 -5.022 153 2HD LYS 23 HDR LYS 23 -14.939 -2.593 -6.450 154 1HE LYS 23 HES LYS 23 -16.930 -3.009 -5.000 155 2HE LYS 23 HER LYS 23 -15.939 -2.452 -3.621 156 1HZ LYS 23 HZB LYS 23 -16.030 -0.732 -5.932 157 2HZ LYS 23 HZC LYS 23 -17.409 -0.838 -5.062 158 3HZ LYS 23 HZA LYS 23 -16.026 -0.352 -4.343 159 H VAL 24 HN VAL 24 -11.645 -2.729 -4.462 160 HA VAL 24 HA VAL 24 -11.881 -1.818 -1.675 161 HB VAL 24 HB VAL 24 -10.170 -3.676 -1.970 162 1HG1 VAL 24 HMG VAL 24 -9.212 -2.462 -4.101 163 2HG1 VAL 24 HMG VAL 24 -8.208 -1.617 -2.899 164 3HG1 VAL 24 HMG VAL 24 -8.159 -3.393 -3.008 165 1HG2 VAL 24 HMG VAL 24 -10.233 -1.423 -0.315 166 2HG2 VAL 24 HMG VAL 24 -9.382 -2.962 -0.038 167 3HG2 VAL 24 HMG VAL 24 -8.531 -1.600 -0.804 168 H ILE 25 HN ILE 25 -10.247 0.138 -1.452 169 HA ILE 25 HA ILE 25 -10.458 1.813 -3.905 170 HB ILE 25 HB ILE 25 -11.230 3.649 -2.236 171 1HG1 ILE 25 HG1 ILE 25 -12.035 1.223 -0.590 172 2HG1 ILE 25 HG1 ILE 25 -10.626 2.260 -0.234 173 1HG2 ILE 25 HMG ILE 25 -12.634 2.298 -3.966 174 2HG2 ILE 25 HMG ILE 25 -13.342 1.543 -2.514 175 3HG2 ILE 25 HMG ILE 25 -13.446 3.309 -2.742 176 1HD1 ILE 25 HMD ILE 25 -13.287 3.581 -0.522 177 2HD1 ILE 25 HMD ILE 25 -12.984 2.611 0.945 178 3HD1 ILE 25 HMD ILE 25 -11.911 3.978 0.541 179 H GLY 26 HN GLY 26 -8.925 3.323 -4.197 180 1HA GLY 26 HAR GLY 26 -7.307 4.273 -1.967 181 2HA GLY 26 HAS GLY 26 -6.371 3.406 -3.213 182 H ALA 27 HN ALA 27 -7.606 6.369 -2.253 183 HA ALA 27 HA ALA 27 -7.403 8.471 -3.143 184 1HB ALA 27 HMB ALA 27 -5.478 6.888 -4.629 185 2HB ALA 27 HMB ALA 27 -6.193 8.172 -5.636 186 3HB ALA 27 HMB ALA 27 -5.405 8.586 -4.092 187 H GLY 28 HN GLY 28 -7.415 6.888 -6.301 188 1HA GLY 28 HAS GLY 28 -10.271 7.695 -6.674 189 2HA GLY 28 HAR GLY 28 -8.999 7.951 -7.897 190 H LYS 29 HN LYS 29 -7.854 5.246 -6.895 191 HA LYS 29 HA LYS 29 -9.102 3.812 -9.100 192 1HB LYS 29 HBS LYS 29 -6.580 3.666 -7.561 193 2HB LYS 29 HBR LYS 29 -7.237 2.096 -8.106 194 1HG LYS 29 HGR LYS 29 -7.415 3.187 -10.434 195 2HG LYS 29 HGS LYS 29 -6.361 4.471 -9.774 196 1HD LYS 29 HDS LYS 29 -5.412 1.729 -9.294 197 2HD LYS 29 HDR LYS 29 -5.547 2.158 -10.977 198 1HE LYS 29 HES LYS 29 -4.347 4.384 -9.776 199 2HE LYS 29 HER LYS 29 -3.571 2.941 -9.061 200 1HZ LYS 29 HZA LYS 29 -3.943 3.214 -11.950 201 2HZ LYS 29 HZB LYS 29 -2.631 3.829 -11.199 202 3HZ LYS 29 HZC LYS 29 -2.924 2.223 -11.146 203 H SER 30 HN SER 30 -9.970 1.756 -9.031 204 HA SER 30 HA SER 30 -10.641 0.681 -6.337 205 1HB SER 30 HBR SER 30 -12.028 0.087 -8.969 206 2HB SER 30 HBS SER 30 -12.423 -0.591 -7.363 207 HG SER 30 HG SER 30 -13.093 1.788 -8.613 208 CH2 TRP 31 CH2 TRP 31 -3.647 1.581 -6.664 209 H TRP 31 HN TRP 31 -10.197 -1.449 -5.913 210 HA TRP 31 HA TRP 31 -8.414 -2.873 -7.787 211 1HB TRP 31 HBS TRP 31 -7.379 -2.581 -5.027 212 2HB TRP 31 HBR TRP 31 -6.525 -2.734 -6.587 213 HD1 TRP 31 HD1 TRP 31 -8.861 0.111 -5.261 214 HE1 TRP 31 HE1 TRP 31 -7.586 2.334 -5.439 215 HE3 TRP 31 HE3 TRP 31 -4.362 -1.732 -6.751 216 HZ2 TRP 31 HZ2 TRP 31 -4.987 3.162 -6.094 217 HZ3 TRP 31 HZ3 TRP 31 -2.531 -0.159 -7.178 218 HH2 TRP 31 HH2 TRP 31 -2.818 2.237 -6.829 219 H HIS 32 HN ZHI 32 -7.465 -4.818 -6.260 220 HA HIS 32 HA ZHI 32 -9.774 -6.009 -4.805 221 1HB HIS 32 HBS ZHI 32 -7.275 -7.329 -5.943 222 2HB HIS 32 HBR ZHI 32 -8.362 -8.118 -4.765 223 HD2 HIS 32 HD2 ZHI 32 -10.888 -8.806 -5.743 224 HE1 HIS 32 HE1 ZHI 32 -9.702 -8.645 -9.781 225 HE2 HIS 32 HE2 ZHI 32 -11.365 -9.617 -8.155 226 H LYS 33 HN LYS 33 -9.327 -6.983 -2.760 227 HA LYS 33 HA LYS 33 -7.208 -5.977 -1.057 228 1HB LYS 33 HBS LYS 33 -9.320 -8.043 -0.922 229 2HB LYS 33 HBR LYS 33 -7.808 -8.450 -0.064 230 1HG LYS 33 HGR LYS 33 -8.449 -7.182 1.655 231 2HG LYS 33 HGS LYS 33 -8.473 -5.748 0.588 232 1HD LYS 33 HDS LYS 33 -10.589 -6.022 1.732 233 2HD LYS 33 HDR LYS 33 -10.731 -6.107 -0.002 234 1HE LYS 33 HES LYS 33 -11.948 -7.932 0.316 235 2HE LYS 33 HER LYS 33 -10.388 -8.737 0.646 236 1HZ LYS 33 HZC LYS 33 -11.963 -7.415 2.735 237 2HZ LYS 33 HZA LYS 33 -12.140 -8.996 2.368 238 3HZ LYS 33 HZB LYS 33 -10.707 -8.442 2.925 239 H SER 34 HN SER 34 -5.199 -6.716 -0.800 240 HA SER 34 HA SER 34 -3.200 -7.614 -1.386 241 1HB SER 34 HBR SER 34 -3.032 -9.897 -1.564 242 2HB SER 34 HBS SER 34 -4.571 -9.676 -0.684 243 HG SER 34 HG SER 34 -4.036 -11.068 -2.890 244 H CYS 35 HN CYS 35 -5.219 -6.426 -3.522 245 HA CYS 35 HA CYS 35 -3.174 -6.724 -5.664 246 1HB CYS 35 HBS CYS 35 -6.047 -6.036 -5.706 247 2HB CYS 35 HBR CYS 35 -4.999 -4.947 -6.657 248 H PHE 36 HN PHE 36 -4.577 -4.746 -3.177 249 HA PHE 36 HA PHE 36 -3.350 -2.295 -3.724 250 1HB PHE 36 HBR PHE 36 -4.676 -3.453 -1.450 251 2HB PHE 36 HBS PHE 36 -3.151 -2.702 -0.898 252 HD1 PHE 36 HD2 PHE 36 -2.780 -0.249 -2.245 253 HD2 PHE 36 HD1 PHE 36 -6.493 -2.204 -1.515 254 HE1 PHE 36 HE2 PHE 36 -3.929 1.942 -2.260 255 HE2 PHE 36 HE1 PHE 36 -7.664 -0.049 -1.566 256 HZ PHE 36 HZ PHE 36 -6.385 2.027 -1.940 257 NH1 ARG 37 NH1 ARG 37 2.477 -8.295 -5.547 258 NH2 ARG 37 NH2 ARG 37 1.225 -8.968 -7.351 259 H ARG 37 HN ARG 37 -1.332 -2.061 -4.314 260 HA ARG 37 HA ARG 37 0.739 -3.780 -3.043 261 1HB ARG 37 HBR ARG 37 0.570 -2.542 -5.809 262 2HB ARG 37 HBS ARG 37 2.015 -3.365 -5.152 263 1HG ARG 37 HGS ARG 37 -0.321 -5.048 -4.870 264 2HG ARG 37 HGR ARG 37 -0.141 -4.509 -6.563 265 1HD ARG 37 HDS ARG 37 2.299 -5.169 -6.342 266 2HD ARG 37 HDR ARG 37 1.817 -6.001 -4.836 267 HE ARG 37 HE ARG 37 0.263 -6.686 -7.221 268 1HH1 ARG 37 HH1 ARG 37 2.748 -7.591 -4.889 269 2HH1 ARG 37 HH1 ARG 37 2.872 -9.210 -5.487 270 1HH2 ARG 37 HH2 ARG 37 0.547 -8.773 -8.059 271 2HH2 ARG 37 HH2 ARG 37 1.626 -9.882 -7.279 272 H CYS 38 HN CYS 38 1.673 -2.645 -1.488 273 HA CYS 38 HA CYS 38 2.463 0.167 -1.697 274 1HB CYS 38 HBS CYS 38 2.056 -1.031 0.463 275 2HB CYS 38 HBR CYS 38 3.505 -2.017 0.118 276 H ALA 39 HN ALA 39 3.800 0.701 -3.252 277 HA ALA 39 HA ALA 39 6.166 -0.971 -3.820 278 1HB ALA 39 HMB ALA 39 5.002 1.535 -5.038 279 2HB ALA 39 HMB ALA 39 6.623 0.923 -5.454 280 3HB ALA 39 HMB ALA 39 5.185 -0.084 -5.760 281 H LYS 40 HN LYS 40 5.913 0.042 -1.185 282 HA LYS 40 HA LYS 40 8.254 1.894 -1.129 283 1HB LYS 40 HBR LYS 40 5.789 2.570 -0.319 284 2HB LYS 40 HBS LYS 40 6.360 1.766 1.171 285 1HG LYS 40 HGR LYS 40 8.137 3.807 -0.134 286 2HG LYS 40 HGS LYS 40 6.707 4.370 0.778 287 1HD LYS 40 HDS LYS 40 7.920 4.264 2.603 288 2HD LYS 40 HDR LYS 40 7.773 2.533 2.475 289 1HE LYS 40 HES LYS 40 10.076 3.096 2.816 290 2HE LYS 40 HER LYS 40 9.844 2.428 1.174 291 1HZ LYS 40 HZA LYS 40 9.540 5.021 0.758 292 2HZ LYS 40 HZB LYS 40 10.626 5.066 1.977 293 3HZ LYS 40 HZC LYS 40 10.969 4.243 0.609 294 H CYS 41 HN CYS 41 6.468 -0.583 0.750 295 HA CYS 41 HA CYS 41 9.092 -1.576 1.739 296 1HB CYS 41 HBS CYS 41 7.850 -3.070 3.216 297 2HB CYS 41 HBR CYS 41 7.546 -1.344 3.552 298 H GLY 42 HN GLY 42 6.533 -1.977 -0.518 299 1HA GLY 42 HAS GLY 42 7.014 -2.925 -2.643 300 2HA GLY 42 HAR GLY 42 8.308 -3.905 -1.902 301 H LYS 43 HN LYS 43 5.336 -3.722 -0.162 302 HA LYS 43 HA LYS 43 5.054 -6.629 -0.615 303 1HB LYS 43 HBS LYS 43 5.550 -5.422 1.664 304 2HB LYS 43 HBR LYS 43 3.788 -5.128 1.661 305 1HG LYS 43 HGR LYS 43 3.343 -7.515 1.565 306 2HG LYS 43 HGS LYS 43 5.087 -7.868 1.407 307 1HD LYS 43 HDS LYS 43 5.551 -7.413 3.588 308 2HD LYS 43 HDR LYS 43 4.233 -6.287 3.751 309 1HE LYS 43 HES LYS 43 2.847 -8.582 3.323 310 2HE LYS 43 HER LYS 43 4.291 -9.176 4.191 311 1HZ LYS 43 HZB LYS 43 3.831 -7.490 5.869 312 2HZ LYS 43 HZC LYS 43 2.454 -7.070 5.099 313 3HZ LYS 43 HZA LYS 43 2.611 -8.567 5.733 314 H SER 44 HN SER 44 3.073 -7.634 -0.815 315 HA SER 44 HA SER 44 0.719 -6.095 -1.652 316 1HB SER 44 HBR SER 44 -0.409 -8.173 -1.825 317 2HB SER 44 HBS SER 44 1.228 -8.410 -2.502 318 HG SER 44 HG SER 44 -0.058 -9.372 -0.149 319 H LEU 45 HN LEU 45 -1.033 -5.670 -0.407 320 HA LEU 45 HA LEU 45 -0.172 -5.198 2.376 321 1HB LEU 45 HBS LEU 45 -1.316 -3.738 0.189 322 2HB LEU 45 HBR LEU 45 -2.434 -3.672 1.576 323 HG LEU 45 HG LEU 45 0.353 -2.555 1.320 324 1HD1 LEU 45 HMD LEU 45 -2.359 -1.600 1.293 325 2HD1 LEU 45 HMD LEU 45 -1.480 -0.892 2.673 326 3HD1 LEU 45 HMD LEU 45 -0.838 -0.712 1.020 327 1HD2 LEU 45 HMD LEU 45 -0.802 -3.781 3.670 328 2HD2 LEU 45 HMD LEU 45 0.781 -2.997 3.457 329 3HD2 LEU 45 HMD LEU 45 -0.645 -2.022 3.902 330 H GLU 46 HN GLU 46 -2.505 -4.311 3.443 331 HA GLU 46 HA GLU 46 -4.191 -6.774 3.660 332 1HB GLU 46 HBS GLU 46 -2.894 -5.397 5.535 333 2HB GLU 46 HBR GLU 46 -4.289 -4.466 5.557 334 1HG GLU 46 HGS GLU 46 -5.597 -6.219 6.409 335 2HG GLU 46 HGR GLU 46 -4.591 -7.502 5.684 336 H SER 47 HN SER 47 -6.376 -5.461 4.826 337 HA SER 47 HA SER 47 -7.569 -4.562 2.308 338 1HB SER 47 HBR SER 47 -9.691 -4.811 3.892 339 2HB SER 47 HBS SER 47 -8.900 -6.202 3.096 340 HG SER 47 HG SER 47 -9.522 -6.304 5.435 341 H THR 48 HN THR 48 -6.952 -3.384 5.567 342 HA THR 48 HA THR 48 -8.118 -0.750 4.838 343 HB THR 48 HB THR 48 -9.873 -2.036 6.050 344 HG1 THR 48 HG1 THR 48 -10.055 -0.237 6.289 345 1HG2 THR 48 HMG THR 48 -7.776 -2.285 8.205 346 2HG2 THR 48 HMG THR 48 -9.521 -2.382 8.552 347 3HG2 THR 48 HMG THR 48 -8.764 -3.564 7.455 348 H THR 49 HN THR 49 -5.390 -1.524 4.894 349 HA THR 49 HA THR 49 -4.534 0.578 6.754 350 HB THR 49 HB THR 49 -2.340 -0.951 7.092 351 HG1 THR 49 HG1 THR 49 -2.679 -2.826 7.157 352 1HG2 THR 49 HMG THR 49 -4.620 -0.377 8.720 353 2HG2 THR 49 HMG THR 49 -4.089 -2.047 9.041 354 3HG2 THR 49 HMG THR 49 -2.936 -0.698 9.213 355 H LEU 50 HN LEU 50 -4.545 1.742 4.778 356 HA LEU 50 HA LEU 50 -2.082 1.398 3.183 357 1HB LEU 50 HBS LEU 50 -3.243 1.137 1.146 358 2HB LEU 50 HBR LEU 50 -3.912 -0.061 2.292 359 HG LEU 50 HG LEU 50 -5.721 1.878 2.622 360 1HD1 LEU 50 HMD LEU 50 -4.391 2.383 -0.009 361 2HD1 LEU 50 HMD LEU 50 -6.166 2.503 0.078 362 3HD1 LEU 50 HMD LEU 50 -5.152 3.522 1.131 363 1HD2 LEU 50 HMD LEU 50 -5.440 -0.357 0.629 364 2HD2 LEU 50 HMD LEU 50 -6.436 -0.266 2.103 365 3HD2 LEU 50 HMD LEU 50 -6.914 0.644 0.647 366 H ALA 51 HN ALA 51 -1.717 3.197 1.727 367 HA ALA 51 HA ALA 51 -3.221 5.684 2.362 368 1HB ALA 51 HMB ALA 51 -1.229 5.312 3.878 369 2HB ALA 51 HMB ALA 51 -0.205 5.482 2.431 370 3HB ALA 51 HMB ALA 51 -1.246 6.833 2.950 371 H ASP 52 HN ASP 52 -3.925 6.359 0.480 372 HA ASP 52 HA ASP 52 -2.332 5.964 -1.912 373 1HB ASP 52 HBR ASP 52 -4.371 7.069 -2.997 374 2HB ASP 52 HBS ASP 52 -4.519 5.436 -2.285 375 H LYS 53 HN LYS 53 -1.984 7.654 -3.491 376 HA LYS 53 HA LYS 53 -1.917 10.441 -2.849 377 1HB LYS 53 HBR LYS 53 -0.147 9.147 -1.276 378 2HB LYS 53 HBS LYS 53 0.852 9.368 -2.741 379 1HG LYS 53 HGR LYS 53 -0.536 11.829 -2.106 380 2HG LYS 53 HGS LYS 53 0.357 11.238 -0.675 381 1HD LYS 53 HDS LYS 53 2.290 10.885 -2.417 382 2HD LYS 53 HDR LYS 53 1.383 12.035 -3.360 383 1HE LYS 53 HES LYS 53 1.957 12.715 -0.517 384 2HE LYS 53 HER LYS 53 3.265 12.814 -1.729 385 1HZ LYS 53 HZB LYS 53 0.671 14.068 -2.212 386 2HZ LYS 53 HZC LYS 53 1.819 14.838 -1.342 387 3HZ LYS 53 HZA LYS 53 2.117 14.411 -2.890 388 H ASP 54 HN ASP 54 -2.121 11.172 -4.826 389 HA ASP 54 HA ASP 54 -1.616 11.745 -6.953 390 1HB ASP 54 HBR ASP 54 0.769 11.640 -5.529 391 2HB ASP 54 HBS ASP 54 1.116 10.831 -7.085 392 H GLY 55 HN GLY 55 -2.428 8.920 -6.211 393 1HA GLY 55 HAR GLY 55 -3.337 7.377 -7.711 394 2HA GLY 55 HAS GLY 55 -2.170 7.905 -8.953 395 H GLU 56 HN GLU 56 -0.053 7.671 -6.701 396 HA GLU 56 HA GLU 56 0.209 4.692 -6.679 397 1HB GLU 56 HBR GLU 56 2.516 4.977 -6.553 398 2HB GLU 56 HBS GLU 56 1.949 5.965 -7.784 399 1HG GLU 56 HGS GLU 56 2.432 7.937 -6.846 400 2HG GLU 56 HGR GLU 56 2.186 7.392 -5.166 401 H ILE 57 HN ILE 57 1.453 4.028 -4.623 402 HA ILE 57 HA ILE 57 0.086 5.225 -2.275 403 HB ILE 57 HB ILE 57 -1.087 3.092 -1.876 404 1HG1 ILE 57 HG1 ILE 57 0.217 2.230 -4.482 405 2HG1 ILE 57 HG1 ILE 57 0.478 1.549 -2.852 406 1HG2 ILE 57 HMG ILE 57 -1.875 4.986 -3.622 407 2HG2 ILE 57 HMG ILE 57 -1.907 3.549 -4.680 408 3HG2 ILE 57 HMG ILE 57 -2.862 3.568 -3.173 409 1HD1 ILE 57 HMD ILE 57 -2.324 1.438 -3.618 410 2HD1 ILE 57 HMD ILE 57 -1.280 0.615 -4.807 411 3HD1 ILE 57 HMD ILE 57 -1.227 0.135 -3.090 412 OH TYR 58 OH TYR 58 2.654 9.474 1.966 413 H TYR 58 HN TYR 58 1.030 4.834 -0.375 414 HA TYR 58 HA TYR 58 2.615 2.375 -0.139 415 1HB TYR 58 HBS TYR 58 4.029 3.520 1.663 416 2HB TYR 58 HBR TYR 58 4.417 3.906 -0.037 417 HD1 TYR 58 HD1 TYR 58 3.505 6.127 -0.979 418 HD2 TYR 58 HD2 TYR 58 3.434 5.222 3.176 419 HE1 TYR 58 HE1 TYR 58 3.066 8.492 -0.477 420 HE2 TYR 58 HE2 TYR 58 2.976 7.577 3.690 421 HH TYR 58 HH TYR 58 3.322 9.693 2.797 422 H CYS 59 HN CYS 59 2.780 1.883 2.337 423 HA CYS 59 HA CYS 59 -0.109 1.666 2.706 424 1HB CYS 59 HBR CYS 59 0.167 -0.528 3.314 425 2HB CYS 59 HBS CYS 59 1.229 -0.221 1.919 426 H LYS 60 HN LYS 60 -1.120 1.178 4.693 427 HA LYS 60 HA LYS 60 -0.182 2.876 6.925 428 1HB LYS 60 HBS LYS 60 -2.696 2.310 6.108 429 2HB LYS 60 HBR LYS 60 -2.442 0.973 7.265 430 1HG LYS 60 HGR LYS 60 -2.714 2.331 9.024 431 2HG LYS 60 HGS LYS 60 -1.566 3.532 8.364 432 1HD LYS 60 HDS LYS 60 -3.754 3.882 6.757 433 2HD LYS 60 HDR LYS 60 -4.495 3.444 8.271 434 1HE LYS 60 HES LYS 60 -4.006 5.379 9.254 435 2HE LYS 60 HER LYS 60 -2.349 5.386 8.588 436 1HZ LYS 60 HZA LYS 60 -3.366 6.064 6.469 437 2HZ LYS 60 HZB LYS 60 -4.806 6.234 7.223 438 3HZ LYS 60 HZC LYS 60 -3.541 7.172 7.657 439 H GLY 61 HN GLY 61 0.047 -0.309 5.665 440 1HA GLY 61 HAR GLY 61 1.050 -1.683 7.954 441 2HA GLY 61 HAS GLY 61 1.458 -2.009 6.248 442 H CYS 62 HN CYS 62 2.180 1.110 6.377 443 HA CYS 62 HA CYS 62 4.981 0.585 7.125 444 1HB CYS 62 HBS CYS 62 3.547 1.803 4.882 445 2HB CYS 62 HBR CYS 62 4.878 2.822 5.494 446 OH TYR 63 OH TYR 63 1.606 10.339 10.774 447 H TYR 63 HN TYR 63 2.643 3.278 6.960 448 HA TYR 63 HA TYR 63 3.828 4.950 8.922 449 1HB TYR 63 HBS TYR 63 1.793 5.334 7.312 450 2HB TYR 63 HBR TYR 63 0.840 4.658 8.663 451 HD1 TYR 63 HD1 TYR 63 0.912 5.856 10.906 452 HD2 TYR 63 HD2 TYR 63 2.618 7.556 7.401 453 HE1 TYR 63 HE1 TYR 63 0.841 8.076 11.956 454 HE2 TYR 63 HE2 TYR 63 2.536 9.782 8.430 455 HH TYR 63 HH TYR 63 2.652 10.574 10.956 456 H ALA 64 HN ALA 64 2.365 1.858 9.145 457 HA ALA 64 HA ALA 64 2.186 2.025 12.088 458 1HB ALA 64 HMB ALA 64 0.517 0.763 10.699 459 2HB ALA 64 HMB ALA 64 1.817 -0.389 10.301 460 3HB ALA 64 HMB ALA 64 1.301 -0.176 11.993 461 H LYS 65 HN LYS 65 3.781 -0.163 9.732 462 HA LYS 65 HA LYS 65 5.247 -1.513 11.669 463 1HB LYS 65 HBS LYS 65 4.829 -2.307 9.350 464 2HB LYS 65 HBR LYS 65 6.056 -1.147 8.765 465 1HG LYS 65 HGR LYS 65 7.635 -2.688 9.109 466 2HG LYS 65 HGS LYS 65 7.265 -2.650 10.857 467 1HD LYS 65 HDS LYS 65 6.068 -4.468 8.770 468 2HD LYS 65 HDR LYS 65 7.195 -4.890 10.029 469 1HE LYS 65 HES LYS 65 5.568 -5.280 11.461 470 2HE LYS 65 HER LYS 65 4.952 -3.619 11.235 471 1HZ LYS 65 HZB LYS 65 4.324 -5.892 9.481 472 2HZ LYS 65 HZC LYS 65 3.341 -5.321 10.654 473 3HZ LYS 65 HZA LYS 65 3.708 -4.383 9.368 474 H ASN 66 HN ASN 66 6.019 1.435 9.919 475 HA ASN 66 HA ASN 66 8.525 1.610 11.496 476 1HB ASN 66 HBS ASN 66 8.366 1.504 8.816 477 2HB ASN 66 HBR ASN 66 8.296 3.272 9.076 478 1HD2 ASN 66 HD2 ASN 66 11.720 3.563 9.509 479 2HD2 ASN 66 HD2 ASN 66 10.206 4.248 9.018 480 H PHE 67 HN PHE 67 5.664 2.453 12.063 481 HA PHE 67 HA PHE 67 4.703 4.090 13.330 482 1HB PHE 67 HBR PHE 67 7.652 4.535 13.908 483 2HB PHE 67 HBS PHE 67 6.365 5.496 14.693 484 HD1 PHE 67 HD2 PHE 67 7.206 1.841 14.074 485 HD2 PHE 67 HD1 PHE 67 5.479 4.806 16.601 486 HE1 PHE 67 HE2 PHE 67 6.835 0.129 15.819 487 HE2 PHE 67 HE1 PHE 67 5.106 3.127 18.351 488 HZ PHE 67 HZ PHE 67 5.835 0.800 17.986 489 H GLY 68 HN GLY 68 5.613 4.716 10.472 490 1HA GLY 68 HAS GLY 68 4.542 6.564 9.347 491 2HA GLY 68 HAR GLY 68 5.034 7.633 10.689 492 HA PRO 69 HA PRO 69 8.561 9.055 8.879 493 1HB PRO 69 HBR PRO 69 10.453 8.175 10.755 494 2HB PRO 69 HBS PRO 69 9.966 9.712 10.446 495 1HG PRO 69 HGS PRO 69 9.330 8.343 12.617 496 2HG PRO 69 HGR PRO 69 8.523 9.703 12.088 497 1HD PRO 69 HDS PRO 69 7.678 7.035 11.999 498 2HD PRO 69 HDR PRO 69 6.771 8.405 11.809 499 H LYS 70 HN LYS 70 10.832 8.801 8.027 500 HA LYS 70 HA LYS 70 10.587 6.359 6.411 501 1HB LYS 70 HBR LYS 70 12.669 8.449 5.903 502 2HB LYS 70 HBS LYS 70 11.721 7.459 4.758 503 1HG LYS 70 HGR LYS 70 9.769 8.836 5.075 504 2HG LYS 70 HGS LYS 70 10.554 9.730 6.409 505 1HD LYS 70 HDS LYS 70 11.259 9.805 3.478 506 2HD LYS 70 HDR LYS 70 10.522 11.061 4.435 507 1HE LYS 70 HES LYS 70 12.503 11.884 4.927 508 2HE LYS 70 HER LYS 70 12.900 10.356 5.765 509 1HZ LYS 70 HZB LYS 70 13.152 10.532 2.868 510 2HZ LYS 70 HZC LYS 70 14.333 11.141 3.817 511 3HZ LYS 70 HZA LYS 70 13.939 9.559 3.917 512 H GLY 71 HN GLY 71 13.169 8.172 8.116 513 1HA GLY 71 HAS GLY 71 14.781 6.716 9.480 514 2HA GLY 71 HAR GLY 71 14.861 5.715 8.004 515 H PHE 72 HN PHE 72 17.161 6.739 8.965 516 HA PHE 72 HA PHE 72 17.825 8.800 6.919 517 1HB PHE 72 HBR PHE 72 19.764 8.234 9.144 518 2HB PHE 72 HBS PHE 72 19.505 9.721 8.184 519 HD1 PHE 72 HD1 PHE 72 18.180 7.602 10.857 520 HD2 PHE 72 HD2 PHE 72 17.942 11.435 9.012 521 HE1 PHE 72 HE1 PHE 72 16.867 8.415 12.763 522 HE2 PHE 72 HE2 PHE 72 16.614 12.278 10.920 523 HZ PHE 72 HZ PHE 72 16.134 10.769 12.827 524 H GLY 73 HN GLY 73 19.978 8.530 5.978 525 1HA GLY 73 HAR GLY 73 20.895 5.683 5.930 526 2HA GLY 73 HAS GLY 73 20.954 6.744 4.497 527 H PHE 74 HN PHE 74 22.818 7.697 4.115 528 HA PHE 74 HA PHE 74 24.790 8.082 6.290 529 1HB PHE 74 HBR PHE 74 26.225 9.012 4.357 530 2HB PHE 74 HBS PHE 74 25.942 7.247 4.422 531 HD1 PHE 74 HD1 PHE 74 24.575 6.149 2.886 532 HD2 PHE 74 HD2 PHE 74 25.211 10.345 2.500 533 HE1 PHE 74 HE1 PHE 74 23.604 6.068 0.635 534 HE2 PHE 74 HE2 PHE 74 24.239 10.289 0.226 535 HZ PHE 74 HZ PHE 74 23.380 8.146 -0.675 536 H GLY 75 HN GLY 75 22.341 9.683 4.507 537 1HA GLY 75 HAR GLY 75 22.136 11.966 6.087 538 2HA GLY 75 HAS GLY 75 23.348 12.364 4.841 539 H GLN 76 HN GLN 76 22.445 13.490 3.276 540 HA GLN 76 HA GLN 76 19.788 12.661 2.235 541 1HB GLN 76 HBR GLN 76 21.306 15.249 1.851 542 2HB GLN 76 HBS GLN 76 19.839 14.785 0.945 543 1HG GLN 76 HGS GLN 76 18.470 14.980 2.799 544 2HG GLN 76 HGR GLN 76 19.822 14.779 3.948 545 1HE2 GLN 76 HE2 GLN 76 20.522 18.140 4.286 546 2HE2 GLN 76 HE2 GLN 76 20.827 16.499 4.750 547 H GLY 77 HN GLY 77 20.252 10.957 1.000 548 1HA GLY 77 HAS GLY 77 22.693 10.796 -0.545 549 2HA GLY 77 HAR GLY 77 21.390 9.580 -0.467 550 H ALA 78 HN ALA 78 20.466 9.219 -2.345 551 HA ALA 78 HA ALA 78 19.754 9.440 -4.510 552 1HB ALA 78 HMB ALA 78 19.471 12.279 -3.560 553 2HB ALA 78 HMB ALA 78 19.243 11.857 -5.276 554 3HB ALA 78 HMB ALA 78 18.217 11.103 -4.030 555 H GLY 79 HN GLY 79 22.562 9.577 -3.581 556 1HA GLY 79 HAR GLY 79 24.573 9.442 -4.690 557 2HA GLY 79 HAS GLY 79 23.660 9.704 -6.200 558 H ALA 80 HN ALA 80 26.194 10.828 -4.627 559 HA ALA 80 HA ALA 80 26.381 13.098 -6.254 560 1HB ALA 80 HMB ALA 80 24.804 13.744 -4.129 561 2HB ALA 80 HMB ALA 80 26.417 14.194 -3.519 562 3HB ALA 80 HMB ALA 80 25.814 14.893 -5.043 563 H LEU 81 HN LEU 81 27.803 10.743 -5.427 564 HA LEU 81 HA LEU 81 30.228 11.935 -4.204 565 1HB LEU 81 HBR LEU 81 30.803 9.549 -3.792 566 2HB LEU 81 HBS LEU 81 29.308 10.115 -2.993 567 HG LEU 81 HG LEU 81 28.116 9.016 -5.028 568 1HD1 LEU 81 HMD LEU 81 30.850 8.361 -5.558 569 2HD1 LEU 81 HMD LEU 81 29.982 6.863 -5.138 570 3HD1 LEU 81 HMD LEU 81 29.391 7.894 -6.467 571 1HD2 LEU 81 HMD LEU 81 29.343 7.837 -2.569 572 2HD2 LEU 81 HMD LEU 81 27.630 8.088 -2.992 573 3HD2 LEU 81 HMD LEU 81 28.537 6.737 -3.718 574 H ILE 82 HN ILE 82 32.239 10.519 -4.982 575 HA ILE 82 HA ILE 82 32.202 9.558 -7.662 576 HB ILE 82 HB ILE 82 32.144 11.927 -8.279 577 1HG1 ILE 82 HG1 ILE 82 34.829 11.720 -9.160 578 2HG1 ILE 82 HG1 ILE 82 34.239 10.045 -8.958 579 1HG2 ILE 82 HMG ILE 82 33.921 12.283 -6.078 580 2HG2 ILE 82 HMG ILE 82 34.727 12.861 -7.561 581 3HG2 ILE 82 HMG ILE 82 33.132 13.512 -7.100 582 1HD1 ILE 82 HMD ILE 82 32.310 10.574 -10.404 583 2HD1 ILE 82 HMD ILE 82 32.957 12.219 -10.640 584 3HD1 ILE 82 HMD ILE 82 33.872 10.809 -11.234 585 H HIS 83 HN HIS 83 32.923 7.919 -6.095 586 HA HIS 83 HA HIS 83 35.851 7.945 -5.931 587 1HB HIS 83 HBS HIS 83 34.088 7.524 -3.500 588 2HB HIS 83 HBR HIS 83 35.686 6.737 -3.649 589 HD1 HIS 83 HD1 HIS 83 34.120 9.912 -2.598 590 HD2 HIS 83 HD2 HIS 83 37.842 8.658 -3.986 591 HE1 HIS 83 HE1 HIS 83 35.765 11.666 -1.891 592 HE2 HIS 83 HE2 HIS 83 38.023 10.901 -2.709 593 H SER 84 HN SER 84 33.036 5.981 -4.891 594 HA SER 84 HA SER 84 33.711 4.037 -6.984 595 1HB SER 84 HBR SER 84 33.563 2.108 -5.585 596 2HB SER 84 HBS SER 84 34.823 3.194 -4.932 597 HG SER 84 HG SER 84 33.324 2.102 -3.420 598 H GLN 85 HN GLN 85 31.829 2.124 -6.299 599 HA GLN 85 HA GLN 85 29.315 3.309 -7.023 600 1HB GLN 85 HBS GLN 85 28.331 1.147 -6.550 601 2HB GLN 85 HBR GLN 85 29.790 0.997 -7.571 602 1HG GLN 85 HGS GLN 85 31.031 0.006 -5.890 603 2HG GLN 85 HGR GLN 85 29.997 0.670 -4.593 604 1HE2 GLN 85 HE2 GLN 85 29.520 -3.067 -5.686 605 2HE2 GLN 85 HE2 GLN 85 30.941 -2.097 -5.884 Start of MODEL 12 Raw file had 605 H/Q atoms Start of MODEL 12 1 1H MET 1 HNC MET 1 -22.794 12.147 7.627 2 2H MET 1 HNB MET 1 -23.088 13.702 7.221 3 3H MET 1 HN MET 1 -24.010 12.964 8.350 4 HA MET 1 HA MET 1 -25.260 11.854 6.933 5 1HB MET 1 HBS MET 1 -24.403 14.466 5.937 6 2HB MET 1 HBR MET 1 -24.983 13.400 4.632 7 1HG MET 1 HGS MET 1 -26.548 13.732 7.226 8 2HG MET 1 HGR MET 1 -26.707 14.896 5.891 9 1HE MET 1 HME MET 1 -26.696 13.906 3.411 10 2HE MET 1 HME MET 1 -28.006 12.793 2.942 11 3HE MET 1 HME MET 1 -28.391 14.331 3.755 12 H ALA 2 HN ALA 2 -24.876 9.907 6.190 13 HA ALA 2 HA ALA 2 -22.634 9.522 4.267 14 1HB ALA 2 HMB ALA 2 -23.040 8.467 6.808 15 2HB ALA 2 HMB ALA 2 -23.520 7.154 5.703 16 3HB ALA 2 HMB ALA 2 -21.899 7.883 5.569 17 H GLN 3 HN GLN 3 -23.286 9.136 2.296 18 HA GLN 3 HA GLN 3 -25.977 7.962 1.898 19 1HB GLN 3 HBR GLN 3 -24.376 9.716 0.020 20 2HB GLN 3 HBS GLN 3 -26.029 9.090 -0.240 21 1HG GLN 3 HGS GLN 3 -26.730 10.335 1.822 22 2HG GLN 3 HGR GLN 3 -25.106 11.079 1.851 23 1HE2 GLN 3 HE2 GLN 3 -25.617 13.170 -0.954 24 2HE2 GLN 3 HE2 GLN 3 -24.426 12.230 -0.118 25 H LYS 4 HN LYS 4 -23.263 6.616 2.240 26 HA LYS 4 HA LYS 4 -22.164 4.785 1.406 27 1HB LYS 4 HBR LYS 4 -24.496 3.942 1.458 28 2HB LYS 4 HBS LYS 4 -24.697 4.472 -0.237 29 1HG LYS 4 HGR LYS 4 -22.329 2.794 0.099 30 2HG LYS 4 HGS LYS 4 -23.814 1.967 0.653 31 1HD LYS 4 HDS LYS 4 -24.048 3.386 -1.919 32 2HD LYS 4 HDR LYS 4 -22.899 2.076 -1.906 33 1HE LYS 4 HES LYS 4 -24.620 0.551 -1.023 34 2HE LYS 4 HER LYS 4 -25.796 1.891 -1.124 35 1HZ LYS 4 HZA LYS 4 -25.283 1.987 -3.500 36 2HZ LYS 4 HZB LYS 4 -24.348 0.655 -3.360 37 3HZ LYS 4 HZC LYS 4 -25.951 0.564 -3.059 38 H VAL 5 HN VAL 5 -20.447 5.488 0.292 39 HA VAL 5 HA VAL 5 -20.712 5.212 -2.612 40 HB VAL 5 HB VAL 5 -20.770 7.661 -2.090 41 1HG1 VAL 5 HMG VAL 5 -19.216 7.758 -0.223 42 2HG1 VAL 5 HMG VAL 5 -17.882 7.237 -1.280 43 3HG1 VAL 5 HMG VAL 5 -18.669 8.810 -1.552 44 1HG2 VAL 5 HMG VAL 5 -19.150 6.239 -4.019 45 2HG2 VAL 5 HMG VAL 5 -20.173 7.680 -4.221 46 3HG2 VAL 5 HMG VAL 5 -18.487 7.855 -3.681 47 H GLY 6 HN GLY 6 -19.126 4.066 -3.495 48 1HA GLY 6 HAR GLY 6 -16.857 3.377 -3.728 49 2HA GLY 6 HAS GLY 6 -16.606 3.657 -1.984 50 H GLY 7 HN GLY 7 -15.626 1.398 -2.644 51 1HA GLY 7 HAS GLY 7 -15.688 -0.892 -2.168 52 2HA GLY 7 HAR GLY 7 -17.407 -0.743 -1.715 53 H SER 8 HN SER 8 -16.992 -2.856 -3.133 54 HA SER 8 HA SER 8 -17.342 -4.027 -5.067 55 1HB SER 8 HBS SER 8 -19.406 -2.359 -4.680 56 2HB SER 8 HBR SER 8 -18.865 -1.786 -6.284 57 HG SER 8 HG SER 8 -19.353 -4.533 -5.453 58 H ASP 9 HN ASP 9 -17.497 -3.633 -7.643 59 HA ASP 9 HA ASP 9 -16.861 -2.594 -9.601 60 1HB ASP 9 HBR ASP 9 -16.568 -0.428 -7.962 61 2HB ASP 9 HBS ASP 9 -14.904 -0.689 -8.560 62 H GLY 10 HN GLY 10 -14.668 -2.285 -10.762 63 1HA GLY 10 HAS GLY 10 -13.662 -5.003 -10.248 64 2HA GLY 10 HAR GLY 10 -13.840 -4.203 -11.832 65 H CYS 11 HN CYS 11 -11.592 -5.381 -11.759 66 HA CYS 11 HA CYS 11 -9.526 -3.665 -10.489 67 1HB CYS 11 HBS CYS 11 -10.122 -6.006 -9.581 68 2HB CYS 11 HBR CYS 11 -9.304 -6.617 -11.047 69 HA PRO 12 HA PRO 12 -7.869 -3.308 -14.641 70 1HB PRO 12 HBS PRO 12 -6.460 -1.155 -13.703 71 2HB PRO 12 HBR PRO 12 -7.685 -1.120 -14.796 72 1HG PRO 12 HGS PRO 12 -7.739 -0.166 -12.276 73 2HG PRO 12 HGR PRO 12 -9.051 -0.295 -13.300 74 1HD PRO 12 HDS PRO 12 -8.377 -1.922 -11.117 75 2HD PRO 12 HDR PRO 12 -9.832 -1.796 -11.895 76 NH1 ARG 13 NH1 ARG 13 -0.673 -2.687 -8.400 77 NH2 ARG 13 NH2 ARG 13 0.911 -3.428 -9.888 78 H ARG 13 HN ARG 13 -6.794 -3.998 -11.603 79 HA ARG 13 HA ARG 13 -3.991 -3.808 -12.132 80 1HB ARG 13 HBR ARG 13 -5.605 -3.988 -9.874 81 2HB ARG 13 HBS ARG 13 -4.699 -5.528 -9.880 82 1HG ARG 13 HGS ARG 13 -3.078 -3.106 -10.396 83 2HG ARG 13 HGR ARG 13 -3.809 -3.206 -8.768 84 1HD ARG 13 HDS ARG 13 -2.331 -4.708 -8.138 85 2HD ARG 13 HDR ARG 13 -2.743 -5.756 -9.524 86 HE ARG 13 HE ARG 13 -0.883 -4.957 -10.657 87 1HH1 ARG 13 HH1 ARG 13 -1.591 -2.743 -8.007 88 2HH1 ARG 13 HH1 ARG 13 -0.030 -1.996 -8.070 89 1HH2 ARG 13 HH2 ARG 13 1.192 -4.045 -10.624 90 2HH2 ARG 13 HH2 ARG 13 1.546 -2.732 -9.551 91 H CYS 14 HN CYS 14 -6.144 -6.617 -11.560 92 HA CYS 14 HA CYS 14 -4.000 -8.383 -12.626 93 1HB CYS 14 HBR CYS 14 -5.318 -10.253 -11.740 94 2HB CYS 14 HBS CYS 14 -4.736 -9.123 -10.486 95 H GLY 15 HN GLY 15 -7.273 -7.185 -13.079 96 1HA GLY 15 HAR GLY 15 -7.828 -7.250 -15.578 97 2HA GLY 15 HAS GLY 15 -7.696 -9.020 -15.398 98 H GLN 16 HN GLN 16 -8.847 -9.334 -12.864 99 HA GLN 16 HA GLN 16 -11.466 -9.759 -13.791 100 1HB GLN 16 HBR GLN 16 -9.927 -10.563 -11.552 101 2HB GLN 16 HBS GLN 16 -11.459 -9.883 -10.935 102 1HG GLN 16 HGS GLN 16 -12.269 -11.938 -11.292 103 2HG GLN 16 HGR GLN 16 -12.346 -11.426 -13.001 104 1HE2 GLN 16 HE2 GLN 16 -10.029 -14.491 -11.816 105 2HE2 GLN 16 HE2 GLN 16 -11.148 -13.668 -10.783 106 H ALA 17 HN ALA 17 -13.241 -9.240 -11.832 107 HA ALA 17 HA ALA 17 -12.973 -6.557 -10.828 108 1HB ALA 17 HMB ALA 17 -15.094 -7.154 -12.899 109 2HB ALA 17 HMB ALA 17 -15.206 -5.807 -11.738 110 3HB ALA 17 HMB ALA 17 -13.865 -5.864 -12.910 111 H VAL 18 HN VAL 18 -14.316 -6.197 -9.073 112 HA VAL 18 HA VAL 18 -15.605 -8.689 -8.115 113 HB VAL 18 HB VAL 18 -14.301 -6.727 -6.261 114 1HG1 VAL 18 HMG VAL 18 -15.415 -9.394 -6.100 115 2HG1 VAL 18 HMG VAL 18 -13.737 -9.340 -5.506 116 3HG1 VAL 18 HMG VAL 18 -14.963 -8.253 -4.810 117 1HG2 VAL 18 HMG VAL 18 -12.706 -7.261 -8.159 118 2HG2 VAL 18 HMG VAL 18 -12.155 -7.653 -6.513 119 3HG2 VAL 18 HMG VAL 18 -12.749 -8.945 -7.585 120 OH TYR 19 OH TYR 19 -20.670 -13.303 -7.301 121 H TYR 19 HN TYR 19 -17.447 -8.662 -6.977 122 HA TYR 19 HA TYR 19 -18.832 -6.033 -6.732 123 1HB TYR 19 HBS TYR 19 -20.912 -7.209 -7.232 124 2HB TYR 19 HBR TYR 19 -19.729 -7.382 -8.559 125 HD1 TYR 19 HD1 TYR 19 -18.288 -9.618 -8.460 126 HD2 TYR 19 HD2 TYR 19 -22.013 -9.100 -6.474 127 HE1 TYR 19 HE1 TYR 19 -18.606 -12.055 -8.434 128 HE2 TYR 19 HE2 TYR 19 -22.338 -11.532 -6.432 129 HH TYR 19 HH TYR 19 -21.363 -13.521 -8.111 130 H ALA 20 HN ALA 20 -17.206 -7.807 -4.818 131 HA ALA 20 HA ALA 20 -18.603 -7.235 -2.503 132 1HB ALA 20 HMB ALA 20 -19.058 -10.074 -3.435 133 2HB ALA 20 HMB ALA 20 -19.189 -9.570 -1.730 134 3HB ALA 20 HMB ALA 20 -20.262 -8.850 -2.957 135 H ALA 21 HN ALA 21 -16.432 -9.527 -4.109 136 HA ALA 21 HA ALA 21 -15.461 -10.765 -1.862 137 1HB ALA 21 HMB ALA 21 -15.057 -10.989 -4.561 138 2HB ALA 21 HMB ALA 21 -13.441 -10.509 -3.982 139 3HB ALA 21 HMB ALA 21 -14.239 -11.951 -3.304 140 H GLU 22 HN GLU 22 -13.296 -8.606 -3.736 141 HA GLU 22 HA GLU 22 -11.853 -8.084 -1.167 142 1HB GLU 22 HBS GLU 22 -10.822 -9.011 -3.812 143 2HB GLU 22 HBR GLU 22 -9.830 -8.711 -2.496 144 1HG GLU 22 HGR GLU 22 -11.679 -11.046 -3.079 145 2HG GLU 22 HGS GLU 22 -10.046 -11.023 -2.359 146 H LYS 23 HN LYS 23 -13.497 -6.487 -3.304 147 HA LYS 23 HA LYS 23 -11.476 -5.025 -4.785 148 1HB LYS 23 HBS LYS 23 -13.596 -3.584 -5.373 149 2HB LYS 23 HBR LYS 23 -13.358 -5.205 -6.080 150 1HG LYS 23 HGR LYS 23 -15.699 -4.718 -5.307 151 2HG LYS 23 HGS LYS 23 -14.966 -6.179 -4.583 152 1HD LYS 23 HDS LYS 23 -14.336 -4.744 -2.607 153 2HD LYS 23 HDR LYS 23 -15.313 -3.481 -3.304 154 1HE LYS 23 HES LYS 23 -17.310 -4.623 -3.001 155 2HE LYS 23 HER LYS 23 -16.476 -6.195 -2.846 156 1HZ LYS 23 HZB LYS 23 -15.462 -4.770 -0.832 157 2HZ LYS 23 HZC LYS 23 -16.998 -4.216 -0.861 158 3HZ LYS 23 HZA LYS 23 -16.709 -5.815 -0.693 159 H VAL 24 HN VAL 24 -11.284 -2.727 -4.844 160 HA VAL 24 HA VAL 24 -11.352 -1.525 -2.152 161 HB VAL 24 HB VAL 24 -9.646 -3.489 -2.666 162 1HG1 VAL 24 HMG VAL 24 -8.556 -2.098 -4.536 163 2HG1 VAL 24 HMG VAL 24 -7.800 -1.169 -3.219 164 3HG1 VAL 24 HMG VAL 24 -7.508 -2.920 -3.355 165 1HG2 VAL 24 HMG VAL 24 -10.048 -1.790 -0.635 166 2HG2 VAL 24 HMG VAL 24 -8.754 -3.011 -0.677 167 3HG2 VAL 24 HMG VAL 24 -8.393 -1.317 -1.086 168 H ILE 25 HN ILE 25 -9.859 0.468 -2.141 169 HA ILE 25 HA ILE 25 -9.733 1.808 -4.787 170 HB ILE 25 HB ILE 25 -10.837 3.821 -3.724 171 1HG1 ILE 25 HG1 ILE 25 -10.364 2.975 -1.376 172 2HG1 ILE 25 HG1 ILE 25 -11.964 3.719 -1.656 173 1HG2 ILE 25 HMG ILE 25 -12.505 1.309 -3.953 174 2HG2 ILE 25 HMG ILE 25 -13.166 2.962 -3.855 175 3HG2 ILE 25 HMG ILE 25 -12.136 2.494 -5.235 176 1HD1 ILE 25 HMD ILE 25 -12.428 1.034 -2.132 177 2HD1 ILE 25 HMD ILE 25 -11.267 1.018 -0.777 178 3HD1 ILE 25 HMD ILE 25 -12.799 1.920 -0.628 179 H GLY 26 HN GLY 26 -8.155 3.275 -5.012 180 1HA GLY 26 HAR GLY 26 -6.967 4.524 -2.639 181 2HA GLY 26 HAS GLY 26 -5.825 3.642 -3.687 182 H ALA 27 HN ALA 27 -7.646 6.507 -3.218 183 HA ALA 27 HA ALA 27 -7.618 8.546 -4.265 184 1HB ALA 27 HMB ALA 27 -5.197 8.230 -4.526 185 2HB ALA 27 HMB ALA 27 -5.480 7.337 -6.041 186 3HB ALA 27 HMB ALA 27 -5.926 9.058 -5.925 187 H GLY 28 HN GLY 28 -6.741 6.618 -7.115 188 1HA GLY 28 HAS GLY 28 -9.456 7.130 -8.253 189 2HA GLY 28 HAR GLY 28 -7.969 7.648 -9.091 190 H LYS 29 HN LYS 29 -7.748 4.741 -7.250 191 HA LYS 29 HA LYS 29 -7.945 3.116 -9.744 192 1HB LYS 29 HBR LYS 29 -5.942 3.262 -7.554 193 2HB LYS 29 HBS LYS 29 -6.382 1.627 -8.124 194 1HG LYS 29 HGR LYS 29 -4.938 1.879 -9.809 195 2HG LYS 29 HGS LYS 29 -5.977 3.183 -10.452 196 1HD LYS 29 HDS LYS 29 -4.732 4.865 -9.471 197 2HD LYS 29 HDR LYS 29 -4.026 3.796 -8.290 198 1HE LYS 29 HES LYS 29 -3.406 3.640 -11.235 199 2HE LYS 29 HER LYS 29 -2.457 4.568 -10.039 200 1HZ LYS 29 HZB LYS 29 -2.697 2.116 -8.951 201 2HZ LYS 29 HZC LYS 29 -2.487 1.777 -10.534 202 3HZ LYS 29 HZA LYS 29 -1.383 2.681 -9.739 203 H SER 30 HN SER 30 -8.636 0.960 -9.550 204 HA SER 30 HA SER 30 -9.938 0.241 -6.977 205 1HB SER 30 HBR SER 30 -11.442 -1.249 -8.439 206 2HB SER 30 HBS SER 30 -11.795 0.500 -8.330 207 HG SER 30 HG SER 30 -11.000 -1.168 -10.445 208 CH2 TRP 31 CH2 TRP 31 -2.921 1.052 -6.264 209 H TRP 31 HN TRP 31 -9.480 -1.713 -6.178 210 HA TRP 31 HA TRP 31 -7.762 -3.550 -7.732 211 1HB TRP 31 HBS TRP 31 -6.706 -3.097 -5.057 212 2HB TRP 31 HBR TRP 31 -5.885 -3.212 -6.636 213 HD1 TRP 31 HD1 TRP 31 -8.279 -0.362 -5.477 214 HE1 TRP 31 HE1 TRP 31 -6.966 1.846 -5.497 215 HE3 TRP 31 HE3 TRP 31 -3.659 -2.253 -6.446 216 HZ2 TRP 31 HZ2 TRP 31 -4.301 2.647 -5.847 217 HZ3 TRP 31 HZ3 TRP 31 -1.760 -0.708 -6.569 218 HH2 TRP 31 HH2 TRP 31 -2.071 1.699 -6.331 219 H HIS 32 HN ZHI 32 -7.404 -5.584 -6.683 220 HA HIS 32 HA ZHI 32 -9.458 -6.423 -4.732 221 1HB HIS 32 HBS ZHI 32 -7.148 -7.964 -5.996 222 2HB HIS 32 HBR ZHI 32 -8.237 -8.616 -4.737 223 HD2 HIS 32 HD2 ZHI 32 -10.892 -9.069 -5.603 224 HE1 HIS 32 HE1 ZHI 32 -9.810 -9.291 -9.657 225 HE2 HIS 32 HE2 ZHI 32 -11.429 -10.122 -7.913 226 H LYS 33 HN LYS 33 -8.832 -7.225 -2.666 227 HA LYS 33 HA LYS 33 -6.312 -6.338 -1.469 228 1HB LYS 33 HBR LYS 33 -6.919 -7.741 0.408 229 2HB LYS 33 HBS LYS 33 -8.301 -6.711 -0.064 230 1HG LYS 33 HGR LYS 33 -9.610 -8.483 -0.567 231 2HG LYS 33 HGS LYS 33 -8.270 -9.385 -1.333 232 1HD LYS 33 HDS LYS 33 -7.925 -9.166 1.540 233 2HD LYS 33 HDR LYS 33 -9.473 -9.854 1.136 234 1HE LYS 33 HES LYS 33 -8.196 -11.740 1.228 235 2HE LYS 33 HER LYS 33 -8.120 -11.339 -0.511 236 1HZ LYS 33 HZC LYS 33 -6.093 -10.250 1.256 237 2HZ LYS 33 HZA LYS 33 -5.985 -11.825 0.841 238 3HZ LYS 33 HZB LYS 33 -5.984 -10.674 -0.317 239 H SER 34 HN SER 34 -4.476 -7.484 -1.288 240 HA SER 34 HA SER 34 -2.804 -8.831 -2.064 241 1HB SER 34 HBR SER 34 -4.580 -10.719 -1.517 242 2HB SER 34 HBS SER 34 -4.628 -10.840 -3.300 243 HG SER 34 HG SER 34 -2.221 -10.757 -3.194 244 H CYS 35 HN CYS 35 -4.916 -7.078 -3.732 245 HA CYS 35 HA CYS 35 -3.005 -7.181 -6.004 246 1HB CYS 35 HBS CYS 35 -5.918 -6.503 -5.989 247 2HB CYS 35 HBR CYS 35 -4.823 -5.572 -7.049 248 H PHE 36 HN PHE 36 -4.844 -5.282 -3.651 249 HA PHE 36 HA PHE 36 -3.632 -2.844 -3.897 250 1HB PHE 36 HBR PHE 36 -5.379 -3.810 -2.087 251 2HB PHE 36 HBS PHE 36 -3.905 -3.798 -1.075 252 HD1 PHE 36 HD2 PHE 36 -2.477 -1.384 -1.666 253 HD2 PHE 36 HD1 PHE 36 -6.682 -2.082 -1.664 254 HE1 PHE 36 HE2 PHE 36 -2.870 0.966 -0.987 255 HE2 PHE 36 HE1 PHE 36 -7.097 0.305 -1.274 256 HZ PHE 36 HZ PHE 36 -5.190 1.849 -1.017 257 NH1 ARG 37 NH1 ARG 37 4.675 -7.080 -5.434 258 NH2 ARG 37 NH2 ARG 37 3.488 -8.571 -6.715 259 H ARG 37 HN ARG 37 -1.594 -2.355 -4.134 260 HA ARG 37 HA ARG 37 0.449 -3.838 -2.544 261 1HB ARG 37 HBS ARG 37 0.271 -3.155 -5.457 262 2HB ARG 37 HBR ARG 37 1.873 -3.164 -4.665 263 1HG ARG 37 HGS ARG 37 0.546 -5.554 -3.894 264 2HG ARG 37 HGR ARG 37 0.316 -5.370 -5.655 265 1HD ARG 37 HDS ARG 37 2.848 -4.791 -5.643 266 2HD ARG 37 HDR ARG 37 2.836 -5.624 -4.063 267 HE ARG 37 HE ARG 37 1.520 -7.241 -5.999 268 1HH1 ARG 37 HH1 ARG 37 4.710 -6.269 -4.850 269 2HH1 ARG 37 HH1 ARG 37 5.511 -7.595 -5.622 270 1HH2 ARG 37 HH2 ARG 37 2.621 -8.887 -7.102 271 2HH2 ARG 37 HH2 ARG 37 4.330 -9.079 -6.895 272 H CYS 38 HN CYS 38 1.562 -2.609 -1.230 273 HA CYS 38 HA CYS 38 1.838 0.225 -1.325 274 1HB CYS 38 HBS CYS 38 2.324 -1.394 0.588 275 2HB CYS 38 HBR CYS 38 3.890 -1.680 -0.219 276 H ALA 39 HN ALA 39 2.492 1.200 -3.105 277 HA ALA 39 HA ALA 39 4.917 0.343 -4.493 278 1HB ALA 39 HMB ALA 39 2.773 1.475 -5.450 279 2HB ALA 39 HMB ALA 39 3.554 2.984 -4.911 280 3HB ALA 39 HMB ALA 39 4.380 1.921 -6.078 281 H LYS 40 HN LYS 40 4.768 1.366 -1.569 282 HA LYS 40 HA LYS 40 7.115 3.184 -1.812 283 1HB LYS 40 HBS LYS 40 5.099 3.310 0.015 284 2HB LYS 40 HBR LYS 40 6.268 2.266 0.870 285 1HG LYS 40 HGR LYS 40 6.763 5.061 -0.222 286 2HG LYS 40 HGS LYS 40 6.647 4.577 1.494 287 1HD LYS 40 HDS LYS 40 8.796 4.175 1.570 288 2HD LYS 40 HDR LYS 40 8.602 2.933 0.363 289 1HE LYS 40 HES LYS 40 10.297 4.781 -0.102 290 2HE LYS 40 HER LYS 40 9.162 4.310 -1.399 291 1HZ LYS 40 HZB LYS 40 8.314 6.437 0.349 292 2HZ LYS 40 HZC LYS 40 9.544 6.794 -0.666 293 3HZ LYS 40 HZA LYS 40 8.119 6.266 -1.263 294 H CYS 41 HN CYS 41 6.276 0.523 0.422 295 HA CYS 41 HA CYS 41 9.096 -0.102 0.493 296 1HB CYS 41 HBS CYS 41 8.615 -1.495 2.375 297 2HB CYS 41 HBR CYS 41 7.821 0.094 2.530 298 H GLY 42 HN GLY 42 6.397 -1.337 -1.201 299 1HA GLY 42 HAS GLY 42 6.578 -2.781 -3.023 300 2HA GLY 42 HAR GLY 42 8.125 -3.389 -2.377 301 H LYS 43 HN LYS 43 5.305 -3.143 -0.321 302 HA LYS 43 HA LYS 43 5.037 -6.097 -0.329 303 1HB LYS 43 HBR LYS 43 4.967 -4.029 1.704 304 2HB LYS 43 HBS LYS 43 3.467 -5.000 1.722 305 1HG LYS 43 HGR LYS 43 5.760 -6.742 1.460 306 2HG LYS 43 HGS LYS 43 5.981 -5.651 2.858 307 1HD LYS 43 HDS LYS 43 4.302 -6.548 4.037 308 2HD LYS 43 HDR LYS 43 3.307 -6.809 2.631 309 1HE LYS 43 HES LYS 43 4.897 -8.712 2.021 310 2HE LYS 43 HER LYS 43 5.501 -8.543 3.694 311 1HZ LYS 43 HZB LYS 43 2.686 -8.623 3.599 312 2HZ LYS 43 HZC LYS 43 3.321 -9.951 2.892 313 3HZ LYS 43 HZA LYS 43 3.720 -9.575 4.430 314 H SER 44 HN SER 44 3.405 -6.989 -1.325 315 HA SER 44 HA SER 44 0.914 -5.539 -1.905 316 1HB SER 44 HBS SER 44 0.211 -7.418 -3.083 317 2HB SER 44 HBR SER 44 1.959 -7.293 -3.440 318 HG SER 44 HG SER 44 0.433 -9.070 -1.753 319 H LEU 45 HN LEU 45 -0.398 -5.164 -0.294 320 HA LEU 45 HA LEU 45 -1.134 -7.357 1.547 321 1HB LEU 45 HBR LEU 45 -0.777 -5.690 3.444 322 2HB LEU 45 HBS LEU 45 0.655 -6.479 2.727 323 HG LEU 45 HG LEU 45 1.183 -4.422 1.507 324 1HD1 LEU 45 HMD LEU 45 -1.168 -3.586 1.341 325 2HD1 LEU 45 HMD LEU 45 -1.090 -3.168 3.072 326 3HD1 LEU 45 HMD LEU 45 0.003 -2.373 1.910 327 1HD2 LEU 45 HMD LEU 45 1.406 -4.987 4.226 328 2HD2 LEU 45 HMD LEU 45 2.332 -3.770 3.313 329 3HD2 LEU 45 HMD LEU 45 0.849 -3.295 4.181 330 H GLU 46 HN GLU 46 -2.637 -5.989 3.317 331 HA GLU 46 HA GLU 46 -3.933 -3.684 2.375 332 1HB GLU 46 HBS GLU 46 -4.916 -5.209 0.826 333 2HB GLU 46 HBR GLU 46 -5.433 -6.281 2.009 334 1HG GLU 46 HGS GLU 46 -6.314 -3.386 1.717 335 2HG GLU 46 HGR GLU 46 -7.283 -4.729 1.053 336 H SER 47 HN SER 47 -5.696 -6.342 3.914 337 HA SER 47 HA SER 47 -6.224 -6.869 6.043 338 1HB SER 47 HBR SER 47 -4.606 -6.849 7.631 339 2HB SER 47 HBS SER 47 -3.628 -6.668 6.148 340 HG SER 47 HG SER 47 -4.420 -4.760 8.171 341 H THR 48 HN THR 48 -4.968 -3.516 6.367 342 HA THR 48 HA THR 48 -7.608 -2.675 7.432 343 HB THR 48 HB THR 48 -5.932 -1.529 9.278 344 HG1 THR 48 HG1 THR 48 -4.541 -2.762 9.829 345 1HG2 THR 48 HMG THR 48 -7.941 -3.427 9.372 346 2HG2 THR 48 HMG THR 48 -6.562 -4.242 10.154 347 3HG2 THR 48 HMG THR 48 -7.135 -2.670 10.770 348 H THR 49 HN THR 49 -4.482 -1.094 7.839 349 HA THR 49 HA THR 49 -5.708 1.327 6.840 350 HB THR 49 HB THR 49 -2.811 1.202 7.752 351 HG1 THR 49 HG1 THR 49 -3.217 0.648 9.423 352 1HG2 THR 49 HMG THR 49 -5.074 3.173 8.058 353 2HG2 THR 49 HMG THR 49 -3.602 3.252 9.059 354 3HG2 THR 49 HMG THR 49 -3.484 3.402 7.288 355 H LEU 50 HN LEU 50 -5.596 2.096 4.888 356 HA LEU 50 HA LEU 50 -3.161 1.594 3.284 357 1HB LEU 50 HBS LEU 50 -4.395 1.157 1.311 358 2HB LEU 50 HBR LEU 50 -5.011 0.065 2.585 359 HG LEU 50 HG LEU 50 -6.862 1.899 2.847 360 1HD1 LEU 50 HMD LEU 50 -5.385 2.839 0.569 361 2HD1 LEU 50 HMD LEU 50 -7.012 2.334 0.047 362 3HD1 LEU 50 HMD LEU 50 -6.828 3.542 1.343 363 1HD2 LEU 50 HMD LEU 50 -6.462 -0.418 1.071 364 2HD2 LEU 50 HMD LEU 50 -7.773 -0.063 2.225 365 3HD2 LEU 50 HMD LEU 50 -7.805 0.652 0.593 366 H ALA 51 HN ALA 51 -2.771 3.256 1.709 367 HA ALA 51 HA ALA 51 -3.895 5.891 2.495 368 1HB ALA 51 HMB ALA 51 -1.548 4.746 3.570 369 2HB ALA 51 HMB ALA 51 -1.026 6.002 2.417 370 3HB ALA 51 HMB ALA 51 -2.147 6.417 3.740 371 H ASP 52 HN ASP 52 -4.686 6.239 0.468 372 HA ASP 52 HA ASP 52 -2.940 5.964 -1.821 373 1HB ASP 52 HBS ASP 52 -4.986 6.909 -3.032 374 2HB ASP 52 HBR ASP 52 -5.067 5.283 -2.294 375 H LYS 53 HN LYS 53 -2.398 7.577 -3.312 376 HA LYS 53 HA LYS 53 -3.129 10.242 -3.183 377 1HB LYS 53 HBR LYS 53 -1.057 9.649 -1.243 378 2HB LYS 53 HBS LYS 53 -0.459 10.777 -2.494 379 1HG LYS 53 HGR LYS 53 -2.331 12.296 -2.045 380 2HG LYS 53 HGS LYS 53 -2.981 11.157 -0.831 381 1HD LYS 53 HDS LYS 53 -0.179 12.045 -0.460 382 2HD LYS 53 HDR LYS 53 -1.408 13.266 -0.279 383 1HE LYS 53 HES LYS 53 -2.041 12.515 1.703 384 2HE LYS 53 HER LYS 53 -2.177 10.845 1.085 385 1HZ LYS 53 HZC LYS 53 0.469 11.267 1.226 386 2HZ LYS 53 HZA LYS 53 -0.067 12.059 2.549 387 3HZ LYS 53 HZB LYS 53 -0.420 10.477 2.346 388 H ASP 54 HN ASP 54 -2.563 11.208 -5.022 389 HA ASP 54 HA ASP 54 -1.616 11.604 -7.039 390 1HB ASP 54 HBS ASP 54 0.624 11.019 -5.214 391 2HB ASP 54 HBR ASP 54 0.993 10.977 -6.962 392 H GLY 55 HN GLY 55 -2.928 9.095 -6.659 393 1HA GLY 55 HAR GLY 55 -3.502 7.673 -8.495 394 2HA GLY 55 HAS GLY 55 -1.831 7.808 -9.103 395 H GLU 56 HN GLU 56 -1.008 7.494 -6.124 396 HA GLU 56 HA GLU 56 -1.009 4.503 -6.208 397 1HB GLU 56 HBS GLU 56 0.953 6.522 -6.516 398 2HB GLU 56 HBR GLU 56 1.341 5.740 -5.084 399 1HG GLU 56 HGS GLU 56 1.995 3.819 -6.178 400 2HG GLU 56 HGR GLU 56 0.676 3.893 -7.377 401 H ILE 57 HN ILE 57 0.468 4.009 -4.001 402 HA ILE 57 HA ILE 57 -1.268 4.898 -1.763 403 HB ILE 57 HB ILE 57 -1.952 2.524 -1.423 404 1HG1 ILE 57 HG1 ILE 57 -0.425 2.097 -4.013 405 2HG1 ILE 57 HG1 ILE 57 -0.093 1.381 -2.411 406 1HG2 ILE 57 HMG ILE 57 -3.097 4.289 -3.103 407 2HG2 ILE 57 HMG ILE 57 -2.800 2.936 -4.228 408 3HG2 ILE 57 HMG ILE 57 -3.766 2.673 -2.751 409 1HD1 ILE 57 HMD ILE 57 -2.781 0.780 -3.421 410 2HD1 ILE 57 HMD ILE 57 -1.469 0.175 -4.467 411 3HD1 ILE 57 HMD ILE 57 -1.531 -0.301 -2.749 412 OH TYR 58 OH TYR 58 3.977 8.297 -1.943 413 H TYR 58 HN TYR 58 -0.666 3.890 0.283 414 HA TYR 58 HA TYR 58 1.806 2.386 0.303 415 1HB TYR 58 HBR TYR 58 1.663 4.631 2.328 416 2HB TYR 58 HBS TYR 58 3.055 3.620 1.853 417 HD1 TYR 58 HD1 TYR 58 0.665 5.953 0.090 418 HD2 TYR 58 HD2 TYR 58 4.703 4.938 0.946 419 HE1 TYR 58 HE1 TYR 58 1.426 7.760 -1.392 420 HE2 TYR 58 HE2 TYR 58 5.479 6.695 -0.582 421 HH TYR 58 HH TYR 58 4.524 8.967 -1.283 422 H CYS 59 HN CYS 59 2.188 1.607 2.666 423 HA CYS 59 HA CYS 59 -0.425 0.345 3.044 424 1HB CYS 59 HBS CYS 59 0.649 -1.659 3.457 425 2HB CYS 59 HBR CYS 59 1.443 -0.887 2.066 426 H LYS 60 HN LYS 60 -1.085 -0.621 5.019 427 HA LYS 60 HA LYS 60 -0.795 0.896 7.430 428 1HB LYS 60 HBR LYS 60 -1.649 -1.185 8.534 429 2HB LYS 60 HBS LYS 60 -2.688 -0.533 7.235 430 1HG LYS 60 HGR LYS 60 -2.691 -2.887 6.943 431 2HG LYS 60 HGS LYS 60 -1.590 -2.245 5.690 432 1HD LYS 60 HDS LYS 60 0.181 -3.292 6.502 433 2HD LYS 60 HDR LYS 60 -0.187 -2.827 8.140 434 1HE LYS 60 HES LYS 60 -1.708 -4.656 8.430 435 2HE LYS 60 HER LYS 60 -1.552 -5.086 6.703 436 1HZ LYS 60 HZB LYS 60 0.676 -5.108 8.619 437 2HZ LYS 60 HZC LYS 60 -0.180 -6.431 8.191 438 3HZ LYS 60 HZA LYS 60 0.709 -5.636 7.074 439 H GLY 61 HN GLY 61 0.976 -1.770 5.960 440 1HA GLY 61 HAR GLY 61 2.626 -2.508 8.096 441 2HA GLY 61 HAS GLY 61 3.047 -2.642 6.367 442 H CYS 62 HN CYS 62 2.487 0.481 6.448 443 HA CYS 62 HA CYS 62 5.308 1.091 6.992 444 1HB CYS 62 HBS CYS 62 3.283 1.739 4.948 445 2HB CYS 62 HBR CYS 62 4.325 3.107 5.427 446 OH TYR 63 OH TYR 63 -1.883 6.661 13.175 447 H TYR 63 HN TYR 63 2.065 2.535 7.292 448 HA TYR 63 HA TYR 63 2.753 4.618 9.136 449 1HB TYR 63 HBS TYR 63 0.600 4.581 8.011 450 2HB TYR 63 HBR TYR 63 0.191 3.020 8.775 451 HD1 TYR 63 HD1 TYR 63 0.670 6.652 9.423 452 HD2 TYR 63 HD2 TYR 63 -0.639 2.930 11.009 453 HE1 TYR 63 HE1 TYR 63 -0.431 7.836 11.275 454 HE2 TYR 63 HE2 TYR 63 -1.763 4.101 12.851 455 HH TYR 63 HH TYR 63 -1.221 7.472 13.469 456 H ALA 64 HN ALA 64 2.559 1.163 9.336 457 HA ALA 64 HA ALA 64 2.464 1.167 12.256 458 1HB ALA 64 HMB ALA 64 2.626 -1.008 10.158 459 2HB ALA 64 HMB ALA 64 2.624 -1.317 11.912 460 3HB ALA 64 HMB ALA 64 1.224 -0.526 11.146 461 H LYS 65 HN LYS 65 4.750 0.095 9.714 462 HA LYS 65 HA LYS 65 6.895 -0.561 11.352 463 1HB LYS 65 HBS LYS 65 6.766 -0.945 8.894 464 2HB LYS 65 HBR LYS 65 7.105 0.792 8.644 465 1HG LYS 65 HGR LYS 65 8.990 -0.881 10.298 466 2HG LYS 65 HGS LYS 65 9.051 -0.973 8.515 467 1HD LYS 65 HDS LYS 65 9.433 1.486 10.223 468 2HD LYS 65 HDR LYS 65 10.662 0.591 9.373 469 1HE LYS 65 HES LYS 65 8.347 1.897 7.957 470 2HE LYS 65 HER LYS 65 9.913 2.699 8.273 471 1HZ LYS 65 HZC LYS 65 9.629 0.164 6.816 472 2HZ LYS 65 HZA LYS 65 9.753 1.624 6.094 473 3HZ LYS 65 HZB LYS 65 10.990 1.049 6.992 474 H ASN 66 HN ASN 66 5.815 2.608 10.228 475 HA ASN 66 HA ASN 66 8.012 3.867 11.721 476 1HB ASN 66 HBR ASN 66 6.795 4.439 9.282 477 2HB ASN 66 HBS ASN 66 6.270 5.737 10.393 478 1HD2 ASN 66 HD2 ASN 66 10.336 5.230 9.755 479 2HD2 ASN 66 HD2 ASN 66 9.289 3.851 9.825 480 H PHE 67 HN PHE 67 5.948 2.499 13.143 481 HA PHE 67 HA PHE 67 5.733 4.451 15.183 482 1HB PHE 67 HBR PHE 67 3.324 4.202 13.508 483 2HB PHE 67 HBS PHE 67 3.025 3.830 15.231 484 HD1 PHE 67 HD1 PHE 67 4.323 5.444 16.847 485 HD2 PHE 67 HD2 PHE 67 3.091 6.509 12.910 486 HE1 PHE 67 HE1 PHE 67 4.302 7.805 17.515 487 HE2 PHE 67 HE2 PHE 67 3.065 8.896 13.557 488 HZ PHE 67 HZ PHE 67 3.615 9.527 15.890 489 H GLY 68 HN GLY 68 6.404 3.206 16.748 490 1HA GLY 68 HAR GLY 68 5.130 1.551 18.383 491 2HA GLY 68 HAS GLY 68 5.402 0.434 17.017 492 HA PRO 69 HA PRO 69 9.512 -0.416 17.706 493 1HB PRO 69 HBS PRO 69 10.852 1.306 15.938 494 2HB PRO 69 HBR PRO 69 10.770 -0.333 15.888 495 1HG PRO 69 HGS PRO 69 9.514 1.309 14.232 496 2HG PRO 69 HGR PRO 69 9.090 -0.288 14.465 497 1HD PRO 69 HDS PRO 69 7.750 2.007 15.336 498 2HD PRO 69 HDR PRO 69 7.187 0.454 15.269 499 H LYS 70 HN LYS 70 11.381 -0.178 18.886 500 HA LYS 70 HA LYS 70 10.934 1.682 20.956 501 1HB LYS 70 HBR LYS 70 13.435 0.085 20.308 502 2HB LYS 70 HBS LYS 70 13.123 0.955 21.838 503 1HG LYS 70 HGR LYS 70 10.871 -0.695 21.431 504 2HG LYS 70 HGS LYS 70 12.288 -1.701 21.016 505 1HD LYS 70 HDS LYS 70 13.233 -0.661 23.258 506 2HD LYS 70 HDR LYS 70 11.540 -0.431 23.601 507 1HE LYS 70 HES LYS 70 12.858 -3.063 22.946 508 2HE LYS 70 HER LYS 70 12.300 -2.499 24.547 509 1HZ LYS 70 HZC LYS 70 10.130 -2.239 23.010 510 2HZ LYS 70 HZA LYS 70 10.797 -3.593 22.388 511 3HZ LYS 70 HZB LYS 70 10.437 -3.517 23.979 512 H GLY 71 HN GLY 71 12.911 2.987 21.833 513 1HA GLY 71 HAS GLY 71 12.929 5.297 20.208 514 2HA GLY 71 HAR GLY 71 13.876 5.069 21.702 515 H PHE 72 HN PHE 72 14.577 6.371 19.143 516 HA PHE 72 HA PHE 72 16.263 4.910 17.591 517 1HB PHE 72 HBR PHE 72 17.433 6.945 16.934 518 2HB PHE 72 HBS PHE 72 15.680 7.259 17.080 519 HD1 PHE 72 HD2 PHE 72 15.384 7.714 20.028 520 HD2 PHE 72 HD1 PHE 72 18.397 8.937 17.274 521 HE1 PHE 72 HE2 PHE 72 15.993 9.580 21.533 522 HE2 PHE 72 HE1 PHE 72 19.010 10.805 18.742 523 HZ PHE 72 HZ PHE 72 17.851 11.094 20.899 524 H GLY 73 HN GLY 73 18.757 5.567 17.411 525 1HA GLY 73 HAR GLY 73 20.057 4.762 19.969 526 2HA GLY 73 HAS GLY 73 20.792 4.666 18.347 527 H PHE 74 HN PHE 74 21.585 6.529 17.357 528 HA PHE 74 HA PHE 74 21.386 9.138 18.703 529 1HB PHE 74 HBR PHE 74 23.930 9.346 18.659 530 2HB PHE 74 HBS PHE 74 23.231 8.338 19.959 531 HD1 PHE 74 HD2 PHE 74 22.920 5.692 18.990 532 HD2 PHE 74 HD1 PHE 74 25.843 8.586 17.878 533 HE1 PHE 74 HE2 PHE 74 24.407 3.879 18.202 534 HE2 PHE 74 HE1 PHE 74 27.336 6.806 17.089 535 HZ PHE 74 HZ PHE 74 26.596 4.456 17.193 536 H GLY 75 HN GLY 75 20.473 9.960 16.882 537 1HA GLY 75 HAR GLY 75 21.753 9.462 14.270 538 2HA GLY 75 HAS GLY 75 20.131 10.147 14.559 539 H GLN 76 HN GLN 76 23.299 11.080 15.923 540 HA GLN 76 HA GLN 76 23.988 13.017 14.094 541 1HB GLN 76 HBS GLN 76 23.522 15.088 15.645 542 2HB GLN 76 HBR GLN 76 22.352 14.543 14.410 543 1HG GLN 76 HGS GLN 76 21.577 13.093 16.597 544 2HG GLN 76 HGR GLN 76 22.143 14.612 17.348 545 1HE2 GLN 76 HE2 GLN 76 19.481 16.572 16.310 546 2HE2 GLN 76 HE2 GLN 76 21.011 16.463 17.113 547 H GLY 77 HN GLY 77 25.952 12.147 14.520 548 1HA GLY 77 HAS GLY 77 28.094 12.372 15.332 549 2HA GLY 77 HAR GLY 77 27.480 13.665 16.397 550 H ALA 78 HN ALA 78 27.354 13.284 18.508 551 HA ALA 78 HA ALA 78 28.230 10.612 19.413 552 1HB ALA 78 HMB ALA 78 28.377 13.399 20.560 553 2HB ALA 78 HMB ALA 78 28.725 11.946 21.532 554 3HB ALA 78 HMB ALA 78 29.701 12.306 20.084 555 H GLY 79 HN GLY 79 27.227 9.453 20.972 556 1HA GLY 79 HAR GLY 79 24.590 10.449 21.970 557 2HA GLY 79 HAS GLY 79 24.990 8.725 21.754 558 H ALA 80 HN ALA 80 25.838 7.647 23.408 559 HA ALA 80 HA ALA 80 26.571 9.017 25.904 560 1HB ALA 80 HMB ALA 80 26.260 6.164 25.013 561 2HB ALA 80 HMB ALA 80 27.174 6.559 26.491 562 3HB ALA 80 HMB ALA 80 25.465 7.039 26.346 563 H LEU 81 HN LEU 81 28.352 10.223 25.366 564 HA LEU 81 HA LEU 81 30.715 8.747 24.304 565 1HB LEU 81 HBS LEU 81 29.387 10.990 23.305 566 2HB LEU 81 HBR LEU 81 30.834 11.647 24.121 567 HG LEU 81 HG LEU 81 31.219 11.300 21.740 568 1HD1 LEU 81 HMD LEU 81 32.917 10.701 23.715 569 2HD1 LEU 81 HMD LEU 81 32.789 9.085 22.977 570 3HD1 LEU 81 HMD LEU 81 33.331 10.471 21.997 571 1HD2 LEU 81 HMD LEU 81 29.551 9.294 21.803 572 2HD2 LEU 81 HMD LEU 81 30.931 9.255 20.675 573 3HD2 LEU 81 HMD LEU 81 30.999 8.333 22.199 574 H ILE 82 HN ILE 82 32.782 9.482 25.115 575 HA ILE 82 HA ILE 82 32.690 10.302 27.959 576 HB ILE 82 HB ILE 82 34.062 8.299 27.193 577 1HG1 ILE 82 HG1 ILE 82 36.005 10.223 28.385 578 2HG1 ILE 82 HG1 ILE 82 34.417 10.088 29.190 579 1HG2 ILE 82 HMG ILE 82 34.962 9.873 25.175 580 2HG2 ILE 82 HMG ILE 82 36.305 10.008 26.340 581 3HG2 ILE 82 HMG ILE 82 35.783 8.404 25.764 582 1HD1 ILE 82 HMD ILE 82 35.705 7.512 28.536 583 2HD1 ILE 82 HMD ILE 82 36.571 8.515 29.731 584 3HD1 ILE 82 HMD ILE 82 34.874 8.047 30.020 585 H HIS 83 HN HIS 83 33.183 12.264 28.601 586 HA HIS 83 HA HIS 83 33.059 14.364 26.769 587 1HB HIS 83 HBR HIS 83 32.487 14.492 29.252 588 2HB HIS 83 HBS HIS 83 34.240 14.673 29.556 589 HD1 HIS 83 HD1 HIS 83 34.914 17.104 29.739 590 HD2 HIS 83 HD2 HIS 83 31.657 16.554 27.202 591 HE1 HIS 83 HE1 HIS 83 34.162 19.393 29.048 592 HE2 HIS 83 HE2 HIS 83 32.177 19.067 27.530 593 H SER 84 HN SER 84 35.883 13.223 28.648 594 HA SER 84 HA SER 84 37.581 15.205 27.386 595 1HB SER 84 HBS SER 84 39.366 14.052 28.782 596 2HB SER 84 HBR SER 84 38.035 14.867 29.652 597 HG SER 84 HG SER 84 38.756 12.757 30.447 598 H GLN 85 HN GLN 85 39.922 14.273 26.886 599 HA GLN 85 HA GLN 85 41.196 13.325 25.253 600 1HB GLN 85 HBR GLN 85 40.152 11.134 26.220 601 2HB GLN 85 HBS GLN 85 39.199 11.159 24.709 602 1HG GLN 85 HGS GLN 85 41.205 9.780 24.486 603 2HG GLN 85 HGR GLN 85 41.250 11.193 23.393 604 1HE2 GLN 85 HE2 GLN 85 44.006 10.636 26.357 605 2HE2 GLN 85 HE2 GLN 85 42.584 9.656 26.236 Start of MODEL 13 Raw file had 605 H/Q atoms Start of MODEL 13 1 1H MET 1 HNB MET 1 -10.489 -5.970 -22.492 2 2H MET 1 HNC MET 1 -9.769 -4.536 -22.190 3 3H MET 1 HN MET 1 -8.859 -5.864 -22.463 4 HA MET 1 HA MET 1 -9.544 -6.901 -20.498 5 1HB MET 1 HBS MET 1 -8.770 -4.020 -19.941 6 2HB MET 1 HBR MET 1 -8.521 -5.432 -18.875 7 1HG MET 1 HGS MET 1 -7.109 -6.449 -20.741 8 2HG MET 1 HGR MET 1 -7.220 -4.872 -21.563 9 1HE MET 1 HME MET 1 -5.769 -7.093 -19.301 10 2HE MET 1 HME MET 1 -4.193 -6.342 -19.656 11 3HE MET 1 HME MET 1 -4.874 -6.249 -18.012 12 H ALA 2 HN ALA 2 -11.247 -3.936 -21.308 13 HA ALA 2 HA ALA 2 -13.677 -4.709 -19.941 14 1HB ALA 2 HMB ALA 2 -11.685 -2.895 -18.613 15 2HB ALA 2 HMB ALA 2 -13.433 -2.630 -18.390 16 3HB ALA 2 HMB ALA 2 -12.701 -4.186 -17.920 17 H GLN 3 HN GLN 3 -15.364 -3.450 -20.529 18 HA GLN 3 HA GLN 3 -15.058 -1.524 -22.665 19 1HB GLN 3 HBS GLN 3 -17.073 -2.896 -22.480 20 2HB GLN 3 HBR GLN 3 -17.471 -2.103 -20.929 21 1HG GLN 3 HGS GLN 3 -17.087 0.015 -22.680 22 2HG GLN 3 HGR GLN 3 -17.918 -1.215 -23.674 23 1HE2 GLN 3 HE2 GLN 3 -19.945 1.065 -21.101 24 2HE2 GLN 3 HE2 GLN 3 -18.334 1.366 -21.662 25 H LYS 4 HN LYS 4 -14.971 -1.470 -19.211 26 HA LYS 4 HA LYS 4 -14.376 0.207 -17.751 27 1HB LYS 4 HBR LYS 4 -12.965 0.984 -19.845 28 2HB LYS 4 HBS LYS 4 -14.214 2.260 -19.930 29 1HG LYS 4 HGR LYS 4 -13.435 2.154 -17.223 30 2HG LYS 4 HGS LYS 4 -11.920 2.022 -18.161 31 1HD LYS 4 HDS LYS 4 -12.254 4.056 -19.249 32 2HD LYS 4 HDR LYS 4 -13.950 4.097 -18.850 33 1HE LYS 4 HES LYS 4 -13.135 4.204 -16.380 34 2HE LYS 4 HER LYS 4 -11.603 4.733 -17.131 35 1HZ LYS 4 HZA LYS 4 -14.191 5.990 -17.710 36 2HZ LYS 4 HZB LYS 4 -13.183 6.525 -16.542 37 3HZ LYS 4 HZC LYS 4 -12.704 6.540 -18.103 38 H VAL 5 HN VAL 5 -15.536 1.638 -16.571 39 HA VAL 5 HA VAL 5 -17.429 2.614 -15.777 40 HB VAL 5 HB VAL 5 -18.131 3.279 -18.639 41 1HG1 VAL 5 HMG VAL 5 -19.817 3.614 -16.728 42 2HG1 VAL 5 HMG VAL 5 -18.752 4.941 -16.206 43 3HG1 VAL 5 HMG VAL 5 -19.497 4.981 -17.822 44 1HG2 VAL 5 HMG VAL 5 -15.985 4.345 -16.913 45 2HG2 VAL 5 HMG VAL 5 -16.146 4.326 -18.686 46 3HG2 VAL 5 HMG VAL 5 -17.002 5.558 -17.729 47 H GLY 6 HN GLY 6 -17.278 -0.136 -16.273 48 1HA GLY 6 HAS GLY 6 -19.614 -1.030 -17.744 49 2HA GLY 6 HAR GLY 6 -18.440 -2.049 -16.867 50 H GLY 7 HN GLY 7 -18.530 -1.630 -14.374 51 1HA GLY 7 HAS GLY 7 -21.274 -1.390 -13.318 52 2HA GLY 7 HAR GLY 7 -20.587 -3.034 -13.395 53 H SER 8 HN SER 8 -19.115 -3.673 -11.915 54 HA SER 8 HA SER 8 -19.255 -2.353 -9.437 55 1HB SER 8 HBS SER 8 -17.062 -4.287 -9.678 56 2HB SER 8 HBR SER 8 -18.476 -4.260 -8.586 57 HG SER 8 HG SER 8 -19.754 -4.738 -10.611 58 H ASP 9 HN ASP 9 -16.699 -2.714 -8.327 59 HA ASP 9 HA ASP 9 -15.083 -0.683 -9.759 60 1HB ASP 9 HBS ASP 9 -14.762 -1.225 -6.823 61 2HB ASP 9 HBR ASP 9 -14.167 0.146 -7.804 62 H GLY 10 HN GLY 10 -13.641 -1.649 -10.914 63 1HA GLY 10 HAR GLY 10 -12.823 -4.404 -10.119 64 2HA GLY 10 HAS GLY 10 -13.050 -3.825 -11.788 65 H CYS 11 HN CYS 11 -10.892 -4.862 -11.955 66 HA CYS 11 HA CYS 11 -8.664 -3.379 -10.671 67 1HB CYS 11 HBS CYS 11 -9.755 -5.450 -9.575 68 2HB CYS 11 HBR CYS 11 -8.967 -6.370 -10.886 69 HA PRO 12 HA PRO 12 -6.772 -3.834 -14.714 70 1HB PRO 12 HBS PRO 12 -4.842 -2.100 -13.814 71 2HB PRO 12 HBR PRO 12 -5.954 -1.809 -14.984 72 1HG PRO 12 HGS PRO 12 -5.861 -0.683 -12.546 73 2HG PRO 12 HGR PRO 12 -7.123 -0.549 -13.629 74 1HD PRO 12 HDS PRO 12 -6.975 -2.118 -11.308 75 2HD PRO 12 HDR PRO 12 -8.319 -1.670 -12.162 76 NH1 ARG 13 NH1 ARG 13 -0.039 -3.824 -12.225 77 NH2 ARG 13 NH2 ARG 13 1.460 -5.497 -11.745 78 H ARG 13 HN ARG 13 -5.994 -4.597 -11.601 79 HA ARG 13 HA ARG 13 -3.251 -5.321 -12.087 80 1HB ARG 13 HBS ARG 13 -4.489 -4.550 -9.888 81 2HB ARG 13 HBR ARG 13 -4.771 -6.305 -9.695 82 1HG ARG 13 HGS ARG 13 -2.771 -5.519 -8.477 83 2HG ARG 13 HGR ARG 13 -2.379 -6.729 -9.732 84 1HD ARG 13 HDS ARG 13 -2.232 -4.278 -11.032 85 2HD ARG 13 HDR ARG 13 -1.499 -3.990 -9.429 86 HE ARG 13 HE ARG 13 -0.312 -6.306 -10.210 87 1HH1 ARG 13 HH1 ARG 13 -0.920 -3.376 -12.073 88 2HH1 ARG 13 HH1 ARG 13 0.595 -3.462 -12.908 89 1HH2 ARG 13 HH2 ARG 13 1.712 -6.315 -11.229 90 2HH2 ARG 13 HH2 ARG 13 2.084 -5.127 -12.433 91 H CYS 14 HN CYS 14 -6.125 -7.256 -11.145 92 HA CYS 14 HA CYS 14 -4.614 -9.703 -11.898 93 1HB CYS 14 HBS CYS 14 -6.365 -10.946 -10.721 94 2HB CYS 14 HBR CYS 14 -5.460 -9.817 -9.676 95 H GLY 15 HN GLY 15 -7.176 -7.579 -12.819 96 1HA GLY 15 HAS GLY 15 -8.213 -7.506 -14.901 97 2HA GLY 15 HAR GLY 15 -7.649 -9.166 -15.227 98 H GLN 16 HN GLN 16 -9.155 -8.646 -12.171 99 HA GLN 16 HA GLN 16 -11.722 -9.774 -13.149 100 1HB GLN 16 HBR GLN 16 -10.258 -10.052 -10.629 101 2HB GLN 16 HBS GLN 16 -11.973 -9.596 -10.420 102 1HG GLN 16 HGS GLN 16 -12.536 -11.511 -11.980 103 2HG GLN 16 HGR GLN 16 -10.831 -12.021 -11.825 104 1HE2 GLN 16 HE2 GLN 16 -13.185 -13.728 -9.383 105 2HE2 GLN 16 HE2 GLN 16 -13.381 -13.321 -11.054 106 H ALA 17 HN ALA 17 -13.434 -8.828 -11.287 107 HA ALA 17 HA ALA 17 -12.953 -6.167 -10.442 108 1HB ALA 17 HMB ALA 17 -13.456 -5.688 -12.838 109 2HB ALA 17 HMB ALA 17 -15.072 -6.399 -12.599 110 3HB ALA 17 HMB ALA 17 -14.598 -4.941 -11.693 111 H VAL 18 HN VAL 18 -14.504 -5.447 -8.986 112 HA VAL 18 HA VAL 18 -16.291 -7.592 -7.991 113 HB VAL 18 HB VAL 18 -13.839 -6.500 -6.584 114 1HG1 VAL 18 HMG VAL 18 -16.163 -8.016 -5.597 115 2HG1 VAL 18 HMG VAL 18 -14.576 -8.698 -5.166 116 3HG1 VAL 18 HMG VAL 18 -14.973 -7.018 -4.727 117 1HG2 VAL 18 HMG VAL 18 -13.282 -8.038 -8.399 118 2HG2 VAL 18 HMG VAL 18 -12.920 -8.737 -6.803 119 3HG2 VAL 18 HMG VAL 18 -14.366 -9.264 -7.700 120 OH TYR 19 OH TYR 19 -21.300 0.409 -7.489 121 H TYR 19 HN TYR 19 -17.897 -6.973 -6.682 122 HA TYR 19 HA TYR 19 -17.899 -4.146 -5.729 123 1HB TYR 19 HBS TYR 19 -19.836 -5.454 -7.302 124 2HB TYR 19 HBR TYR 19 -20.512 -5.403 -5.650 125 HD1 TYR 19 HD2 TYR 19 -18.267 -2.888 -7.212 126 HD2 TYR 19 HD1 TYR 19 -22.245 -3.772 -5.998 127 HE1 TYR 19 HE2 TYR 19 -18.921 -0.574 -7.702 128 HE2 TYR 19 HE1 TYR 19 -22.911 -1.454 -6.469 129 HH TYR 19 HH TYR 19 -22.196 0.600 -6.902 130 H ALA 20 HN ALA 20 -17.872 -7.482 -4.956 131 HA ALA 20 HA ALA 20 -18.478 -7.005 -2.095 132 1HB ALA 20 HMB ALA 20 -20.581 -7.364 -3.506 133 2HB ALA 20 HMB ALA 20 -20.001 -9.034 -3.729 134 3HB ALA 20 HMB ALA 20 -20.344 -8.422 -2.092 135 H ALA 21 HN ALA 21 -16.033 -7.668 -3.273 136 HA ALA 21 HA ALA 21 -15.643 -10.031 -1.619 137 1HB ALA 21 HMB ALA 21 -15.610 -10.647 -4.191 138 2HB ALA 21 HMB ALA 21 -13.955 -9.995 -4.085 139 3HB ALA 21 HMB ALA 21 -14.448 -11.349 -3.036 140 H GLU 22 HN GLU 22 -13.438 -8.291 -3.834 141 HA GLU 22 HA GLU 22 -11.886 -7.516 -1.396 142 1HB GLU 22 HBR GLU 22 -9.931 -8.034 -2.893 143 2HB GLU 22 HBS GLU 22 -10.835 -9.271 -2.213 144 1HG GLU 22 HGS GLU 22 -11.899 -8.572 -4.822 145 2HG GLU 22 HGR GLU 22 -10.225 -9.179 -4.947 146 H LYS 23 HN LYS 23 -13.585 -6.216 -3.910 147 HA LYS 23 HA LYS 23 -11.962 -4.334 -5.047 148 1HB LYS 23 HBS LYS 23 -13.995 -2.907 -5.310 149 2HB LYS 23 HBR LYS 23 -14.194 -4.602 -5.838 150 1HG LYS 23 HGR LYS 23 -15.896 -4.931 -4.417 151 2HG LYS 23 HGS LYS 23 -14.970 -4.252 -3.048 152 1HD LYS 23 HDS LYS 23 -16.059 -2.339 -5.040 153 2HD LYS 23 HDR LYS 23 -17.210 -3.180 -4.039 154 1HE LYS 23 HES LYS 23 -16.874 -1.566 -2.554 155 2HE LYS 23 HER LYS 23 -15.360 -2.440 -2.188 156 1HZ LYS 23 HZB LYS 23 -14.268 -1.039 -3.809 157 2HZ LYS 23 HZC LYS 23 -15.652 -0.221 -4.095 158 3HZ LYS 23 HZA LYS 23 -14.942 -0.138 -2.626 159 H VAL 24 HN VAL 24 -10.779 -2.729 -4.337 160 HA VAL 24 HA VAL 24 -11.857 -1.053 -2.130 161 HB VAL 24 HB VAL 24 -9.478 -0.114 -2.065 162 1HG1 VAL 24 HMG VAL 24 -10.446 -2.670 -0.892 163 2HG1 VAL 24 HMG VAL 24 -8.717 -2.286 -0.710 164 3HG1 VAL 24 HMG VAL 24 -9.950 -1.152 -0.108 165 1HG2 VAL 24 HMG VAL 24 -9.045 -1.857 -4.162 166 2HG2 VAL 24 HMG VAL 24 -7.801 -1.029 -3.195 167 3HG2 VAL 24 HMG VAL 24 -8.300 -2.685 -2.773 168 H ILE 25 HN ILE 25 -10.974 1.295 -2.496 169 HA ILE 25 HA ILE 25 -10.450 1.958 -5.288 170 HB ILE 25 HB ILE 25 -12.881 2.148 -5.285 171 1HG1 ILE 25 HG1 ILE 25 -11.375 4.784 -5.252 172 2HG1 ILE 25 HG1 ILE 25 -11.700 3.714 -6.644 173 1HG2 ILE 25 HMG ILE 25 -13.216 2.453 -2.854 174 2HG2 ILE 25 HMG ILE 25 -12.649 4.136 -3.016 175 3HG2 ILE 25 HMG ILE 25 -14.137 3.613 -3.849 176 1HD1 ILE 25 HMD ILE 25 -14.222 4.233 -5.977 177 2HD1 ILE 25 HMD ILE 25 -13.471 5.698 -5.289 178 3HD1 ILE 25 HMD ILE 25 -13.271 5.324 -7.022 179 H GLY 26 HN GLY 26 -9.245 3.791 -5.517 180 1HA GLY 26 HAR GLY 26 -8.466 5.394 -3.166 181 2HA GLY 26 HAS GLY 26 -7.263 4.228 -3.777 182 H ALA 27 HN ALA 27 -8.610 7.325 -4.107 183 HA ALA 27 HA ALA 27 -8.015 9.134 -5.374 184 1HB ALA 27 HMB ALA 27 -5.663 7.308 -5.364 185 2HB ALA 27 HMB ALA 27 -5.641 8.681 -6.501 186 3HB ALA 27 HMB ALA 27 -5.842 8.973 -4.755 187 H GLY 28 HN GLY 28 -9.546 6.888 -6.628 188 1HA GLY 28 HAS GLY 28 -10.637 7.412 -8.832 189 2HA GLY 28 HAR GLY 28 -8.986 7.602 -9.479 190 H LYS 29 HN LYS 29 -7.808 5.450 -7.975 191 HA LYS 29 HA LYS 29 -8.254 3.430 -9.942 192 1HB LYS 29 HBR LYS 29 -6.483 3.758 -7.554 193 2HB LYS 29 HBS LYS 29 -6.742 2.110 -8.196 194 1HG LYS 29 HGR LYS 29 -6.141 3.234 -10.501 195 2HG LYS 29 HGS LYS 29 -5.380 4.478 -9.468 196 1HD LYS 29 HDS LYS 29 -3.889 2.946 -8.506 197 2HD LYS 29 HDR LYS 29 -4.797 1.573 -9.073 198 1HE LYS 29 HES LYS 29 -4.174 2.833 -11.429 199 2HE LYS 29 HER LYS 29 -2.734 3.118 -10.412 200 1HZ LYS 29 HZA LYS 29 -3.865 0.449 -10.489 201 2HZ LYS 29 HZB LYS 29 -3.003 0.952 -11.782 202 3HZ LYS 29 HZC LYS 29 -2.312 0.917 -10.303 203 H SER 30 HN SER 30 -8.692 1.176 -9.518 204 HA SER 30 HA SER 30 -10.112 0.592 -6.996 205 1HB SER 30 HBS SER 30 -11.537 -1.015 -8.544 206 2HB SER 30 HBR SER 30 -12.042 0.660 -8.182 207 HG SER 30 HG SER 30 -11.272 -0.650 -10.529 208 CH2 TRP 31 CH2 TRP 31 -2.999 1.444 -5.998 209 H TRP 31 HN TRP 31 -9.609 -1.315 -6.125 210 HA TRP 31 HA TRP 31 -7.705 -3.044 -7.604 211 1HB TRP 31 HBS TRP 31 -7.049 -2.505 -4.773 212 2HB TRP 31 HBR TRP 31 -5.994 -2.800 -6.183 213 HD1 TRP 31 HD1 TRP 31 -8.427 0.179 -5.475 214 HE1 TRP 31 HE1 TRP 31 -7.072 2.359 -5.598 215 HE3 TRP 31 HE3 TRP 31 -3.798 -1.851 -6.041 216 HZ2 TRP 31 HZ2 TRP 31 -4.374 3.088 -5.840 217 HZ3 TRP 31 HZ3 TRP 31 -1.855 -0.354 -6.017 218 HH2 TRP 31 HH2 TRP 31 -2.132 2.069 -6.038 219 H HIS 32 HN ZHI 32 -7.152 -4.993 -6.150 220 HA HIS 32 HA ZHI 32 -9.332 -5.573 -4.211 221 1HB HIS 32 HBS ZHI 32 -7.677 -7.721 -5.603 222 2HB HIS 32 HBR ZHI 32 -9.009 -7.956 -4.435 223 HD2 HIS 32 HD2 ZHI 32 -11.561 -6.910 -5.522 224 HE1 HIS 32 HE1 ZHI 32 -10.402 -7.602 -9.498 225 HE2 HIS 32 HE2 ZHI 32 -12.213 -6.640 -8.025 226 H LYS 33 HN LYS 33 -8.632 -6.745 -2.320 227 HA LYS 33 HA LYS 33 -6.554 -5.402 -1.063 228 1HB LYS 33 HBS LYS 33 -7.853 -8.045 -0.334 229 2HB LYS 33 HBR LYS 33 -6.727 -7.149 0.723 230 1HG LYS 33 HGR LYS 33 -8.254 -5.311 0.930 231 2HG LYS 33 HGS LYS 33 -9.312 -5.968 -0.351 232 1HD LYS 33 HDS LYS 33 -8.900 -7.837 1.850 233 2HD LYS 33 HDR LYS 33 -9.555 -6.314 2.384 234 1HE LYS 33 HES LYS 33 -11.214 -6.597 0.390 235 2HE LYS 33 HER LYS 33 -10.732 -8.312 0.522 236 1HZ LYS 33 HZB LYS 33 -11.226 -7.513 3.063 237 2HZ LYS 33 HZC LYS 33 -12.419 -6.800 2.205 238 3HZ LYS 33 HZA LYS 33 -12.213 -8.418 2.127 239 H SER 34 HN SER 34 -6.585 -8.790 -2.229 240 HA SER 34 HA SER 34 -3.916 -9.399 -1.676 241 1HB SER 34 HBS SER 34 -4.972 -10.531 -4.186 242 2HB SER 34 HBR SER 34 -4.295 -11.332 -2.739 243 HG SER 34 HG SER 34 -6.600 -11.678 -3.343 244 H CYS 35 HN CYS 35 -5.329 -7.557 -4.307 245 HA CYS 35 HA CYS 35 -2.830 -7.472 -5.851 246 1HB CYS 35 HBS CYS 35 -5.477 -6.047 -6.196 247 2HB CYS 35 HBR CYS 35 -4.062 -5.880 -7.275 248 H PHE 36 HN PHE 36 -4.296 -5.903 -3.195 249 HA PHE 36 HA PHE 36 -3.567 -3.241 -3.684 250 1HB PHE 36 HBS PHE 36 -5.132 -4.317 -1.812 251 2HB PHE 36 HBR PHE 36 -3.640 -4.194 -0.834 252 HD1 PHE 36 HD2 PHE 36 -2.425 -1.703 -1.235 253 HD2 PHE 36 HD1 PHE 36 -6.547 -2.624 -1.786 254 HE1 PHE 36 HE2 PHE 36 -3.022 0.626 -0.633 255 HE2 PHE 36 HE1 PHE 36 -7.148 -0.284 -1.362 256 HZ PHE 36 HZ PHE 36 -5.378 1.363 -0.880 257 NH1 ARG 37 NH1 ARG 37 0.712 -3.465 -9.166 258 NH2 ARG 37 NH2 ARG 37 2.597 -4.739 -9.483 259 H ARG 37 HN ARG 37 -1.572 -2.660 -4.161 260 HA ARG 37 HA ARG 37 0.668 -3.878 -2.632 261 1HB ARG 37 HBR ARG 37 0.619 -2.739 -5.447 262 2HB ARG 37 HBS ARG 37 2.021 -3.482 -4.626 263 1HG ARG 37 HGS ARG 37 1.346 -5.566 -5.108 264 2HG ARG 37 HGR ARG 37 -0.360 -5.210 -4.716 265 1HD ARG 37 HDS ARG 37 -0.520 -5.594 -6.947 266 2HD ARG 37 HDR ARG 37 -0.242 -3.830 -6.937 267 HE ARG 37 HE ARG 37 2.129 -5.555 -7.188 268 1HH1 ARG 37 HH1 ARG 37 -0.089 -3.218 -8.620 269 2HH1 ARG 37 HH1 ARG 37 0.844 -3.057 -10.070 270 1HH2 ARG 37 HH2 ARG 37 3.251 -5.420 -9.153 271 2HH2 ARG 37 HH2 ARG 37 2.734 -4.304 -10.373 272 H CYS 38 HN CYS 38 1.652 -2.614 -1.271 273 HA CYS 38 HA CYS 38 1.713 0.207 -1.194 274 1HB CYS 38 HBS CYS 38 2.434 -1.467 0.573 275 2HB CYS 38 HBR CYS 38 3.969 -1.594 -0.329 276 H ALA 39 HN ALA 39 2.240 1.443 -2.827 277 HA ALA 39 HA ALA 39 4.625 0.921 -4.414 278 1HB ALA 39 HMB ALA 39 2.234 2.479 -4.624 279 2HB ALA 39 HMB ALA 39 3.645 3.546 -4.835 280 3HB ALA 39 HMB ALA 39 3.456 2.104 -5.865 281 H LYS 40 HN LYS 40 4.884 1.375 -1.487 282 HA LYS 40 HA LYS 40 7.116 3.311 -1.848 283 1HB LYS 40 HBS LYS 40 5.495 3.984 -0.016 284 2HB LYS 40 HBR LYS 40 5.996 2.503 0.849 285 1HG LYS 40 HGR LYS 40 7.808 3.534 1.650 286 2HG LYS 40 HGS LYS 40 8.334 3.975 0.001 287 1HD LYS 40 HDS LYS 40 7.554 6.065 0.130 288 2HD LYS 40 HDR LYS 40 6.128 5.591 1.013 289 1HE LYS 40 HES LYS 40 7.171 6.824 2.610 290 2HE LYS 40 HER LYS 40 7.801 5.194 2.980 291 1HZ LYS 40 HZB LYS 40 9.493 6.240 1.126 292 2HZ LYS 40 HZC LYS 40 9.199 7.487 2.137 293 3HZ LYS 40 HZA LYS 40 9.782 6.080 2.725 294 H CYS 41 HN CYS 41 6.330 0.762 0.535 295 HA CYS 41 HA CYS 41 9.074 -0.048 0.439 296 1HB CYS 41 HBS CYS 41 8.626 -1.493 2.256 297 2HB CYS 41 HBR CYS 41 7.826 0.077 2.515 298 H GLY 42 HN GLY 42 6.369 -0.999 -1.364 299 1HA GLY 42 HAR GLY 42 6.371 -2.323 -3.280 300 2HA GLY 42 HAS GLY 42 8.070 -2.768 -2.964 301 H LYS 43 HN LYS 43 5.912 -2.986 -0.284 302 HA LYS 43 HA LYS 43 5.782 -5.944 -0.461 303 1HB LYS 43 HBS LYS 43 6.164 -4.385 1.712 304 2HB LYS 43 HBR LYS 43 4.381 -4.478 1.711 305 1HG LYS 43 HGR LYS 43 5.559 -7.100 1.266 306 2HG LYS 43 HGS LYS 43 6.194 -6.357 2.762 307 1HD LYS 43 HDS LYS 43 3.408 -5.880 2.718 308 2HD LYS 43 HDR LYS 43 3.636 -7.537 2.230 309 1HE LYS 43 HES LYS 43 4.521 -6.240 4.791 310 2HE LYS 43 HER LYS 43 3.389 -7.600 4.543 311 1HZ LYS 43 HZC LYS 43 5.542 -8.591 3.457 312 2HZ LYS 43 HZA LYS 43 6.276 -7.589 4.518 313 3HZ LYS 43 HZB LYS 43 5.239 -8.730 5.057 314 H SER 44 HN SER 44 4.199 -6.741 -1.619 315 HA SER 44 HA SER 44 1.690 -5.236 -2.047 316 1HB SER 44 HBS SER 44 2.558 -6.329 -4.003 317 2HB SER 44 HBR SER 44 2.661 -7.893 -3.143 318 HG SER 44 HG SER 44 0.237 -6.321 -3.348 319 H LEU 45 HN LEU 45 0.305 -5.305 -0.455 320 HA LEU 45 HA LEU 45 0.083 -7.795 1.177 321 1HB LEU 45 HBS LEU 45 -0.673 -5.756 2.900 322 2HB LEU 45 HBR LEU 45 0.806 -6.682 2.957 323 HG LEU 45 HG LEU 45 1.587 -4.626 1.348 324 1HD1 LEU 45 HMD LEU 45 -0.994 -4.143 1.494 325 2HD1 LEU 45 HMD LEU 45 -0.540 -3.354 3.029 326 3HD1 LEU 45 HMD LEU 45 0.158 -2.784 1.490 327 1HD2 LEU 45 HMD LEU 45 1.799 -5.274 4.065 328 2HD2 LEU 45 HMD LEU 45 2.700 -3.988 3.225 329 3HD2 LEU 45 HMD LEU 45 1.173 -3.606 4.059 330 H GLU 46 HN GLU 46 -1.929 -6.943 2.780 331 HA GLU 46 HA GLU 46 -4.344 -6.504 1.213 332 1HB GLU 46 HBS GLU 46 -3.461 -8.449 0.189 333 2HB GLU 46 HBR GLU 46 -3.171 -9.250 1.634 334 1HG GLU 46 HGS GLU 46 -5.933 -8.499 1.610 335 2HG GLU 46 HGR GLU 46 -5.612 -9.167 -0.014 336 H SER 47 HN SER 47 -6.235 -6.933 2.442 337 HA SER 47 HA SER 47 -7.539 -7.127 4.304 338 1HB SER 47 HBR SER 47 -7.263 -9.076 5.529 339 2HB SER 47 HBS SER 47 -6.485 -9.436 3.962 340 HG SER 47 HG SER 47 -5.356 -8.755 6.538 341 H THR 48 HN THR 48 -5.123 -5.240 4.314 342 HA THR 48 HA THR 48 -5.320 -4.545 7.137 343 HB THR 48 HB THR 48 -2.715 -4.028 7.101 344 HG1 THR 48 HG1 THR 48 -1.658 -5.417 6.089 345 1HG2 THR 48 HMG THR 48 -4.060 -5.818 8.486 346 2HG2 THR 48 HMG THR 48 -3.215 -6.961 7.412 347 3HG2 THR 48 HMG THR 48 -2.279 -5.841 8.434 348 H THR 49 HN THR 49 -4.410 -2.363 7.518 349 HA THR 49 HA THR 49 -5.886 -0.713 5.834 350 HB THR 49 HB THR 49 -3.737 0.540 7.566 351 HG1 THR 49 HG1 THR 49 -4.556 -0.016 9.205 352 1HG2 THR 49 HMG THR 49 -6.389 1.249 6.593 353 2HG2 THR 49 HMG THR 49 -6.228 1.470 8.353 354 3HG2 THR 49 HMG THR 49 -5.091 2.281 7.247 355 H LEU 50 HN LEU 50 -5.068 1.385 4.887 356 HA LEU 50 HA LEU 50 -2.474 1.141 3.482 357 1HB LEU 50 HBS LEU 50 -3.863 1.471 1.337 358 2HB LEU 50 HBR LEU 50 -3.754 -0.154 2.073 359 HG LEU 50 HG LEU 50 -6.053 0.865 3.193 360 1HD1 LEU 50 HMD LEU 50 -5.493 2.426 0.869 361 2HD1 LEU 50 HMD LEU 50 -6.858 1.343 0.497 362 3HD1 LEU 50 HMD LEU 50 -6.946 2.440 1.899 363 1HD2 LEU 50 HMD LEU 50 -5.201 -1.084 1.179 364 2HD2 LEU 50 HMD LEU 50 -6.388 -1.240 2.499 365 3HD2 LEU 50 HMD LEU 50 -6.876 -0.523 0.942 366 H ALA 51 HN ALA 51 -2.820 3.032 1.587 367 HA ALA 51 HA ALA 51 -4.259 5.401 2.446 368 1HB ALA 51 HMB ALA 51 -1.658 4.877 3.545 369 2HB ALA 51 HMB ALA 51 -1.578 6.287 2.458 370 3HB ALA 51 HMB ALA 51 -2.746 6.265 3.805 371 H ASP 52 HN ASP 52 -5.025 5.523 0.401 372 HA ASP 52 HA ASP 52 -3.183 5.489 -1.850 373 1HB ASP 52 HBS ASP 52 -5.140 5.684 -3.247 374 2HB ASP 52 HBR ASP 52 -5.301 4.364 -2.053 375 H LYS 53 HN LYS 53 -2.341 7.109 -2.904 376 HA LYS 53 HA LYS 53 -3.723 9.646 -3.062 377 1HB LYS 53 HBR LYS 53 -0.875 9.700 -2.027 378 2HB LYS 53 HBS LYS 53 -1.952 11.086 -2.356 379 1HG LYS 53 HGR LYS 53 -3.437 10.361 -0.520 380 2HG LYS 53 HGS LYS 53 -2.344 8.987 -0.185 381 1HD LYS 53 HDS LYS 53 -0.515 10.772 0.094 382 2HD LYS 53 HDR LYS 53 -1.825 11.919 0.166 383 1HE LYS 53 HES LYS 53 -2.385 11.384 2.249 384 2HE LYS 53 HER LYS 53 -2.259 9.635 1.911 385 1HZ LYS 53 HZA LYS 53 0.142 11.272 2.184 386 2HZ LYS 53 HZB LYS 53 -0.618 10.695 3.511 387 3HZ LYS 53 HZC LYS 53 -0.032 9.661 2.390 388 H ASP 54 HN ASP 54 -3.131 10.803 -4.863 389 HA ASP 54 HA ASP 54 -2.257 11.234 -6.907 390 1HB ASP 54 HBR ASP 54 0.114 10.412 -5.280 391 2HB ASP 54 HBS ASP 54 0.293 10.829 -7.010 392 H GLY 55 HN GLY 55 -3.511 8.658 -6.513 393 1HA GLY 55 HAR GLY 55 -4.114 7.232 -8.316 394 2HA GLY 55 HAS GLY 55 -2.482 7.435 -9.008 395 H GLU 56 HN GLU 56 -1.341 7.067 -6.216 396 HA GLU 56 HA GLU 56 -1.444 4.076 -6.238 397 1HB GLU 56 HBR GLU 56 0.847 6.003 -5.780 398 2HB GLU 56 HBS GLU 56 0.903 4.353 -5.477 399 1HG GLU 56 HGS GLU 56 0.032 5.155 -8.198 400 2HG GLU 56 HGR GLU 56 1.782 5.234 -7.856 401 H ILE 57 HN ILE 57 0.090 3.555 -4.083 402 HA ILE 57 HA ILE 57 -1.654 4.487 -1.859 403 HB ILE 57 HB ILE 57 -2.153 2.069 -1.420 404 1HG1 ILE 57 HG1 ILE 57 -0.767 1.633 -4.095 405 2HG1 ILE 57 HG1 ILE 57 -0.155 1.139 -2.490 406 1HG2 ILE 57 HMG ILE 57 -3.038 3.440 -3.913 407 2HG2 ILE 57 HMG ILE 57 -3.512 1.737 -3.670 408 3HG2 ILE 57 HMG ILE 57 -3.963 2.969 -2.463 409 1HD1 ILE 57 HMD ILE 57 -2.842 0.122 -3.243 410 2HD1 ILE 57 HMD ILE 57 -1.457 -0.516 -4.170 411 3HD1 ILE 57 HMD ILE 57 -1.495 -0.682 -2.395 412 OH TYR 58 OH TYR 58 5.850 4.847 4.858 413 H TYR 58 HN TYR 58 -1.071 3.247 0.195 414 HA TYR 58 HA TYR 58 1.697 2.323 0.494 415 1HB TYR 58 HBR TYR 58 1.942 4.773 0.324 416 2HB TYR 58 HBS TYR 58 0.716 4.992 1.605 417 HD1 TYR 58 HD2 TYR 58 4.069 3.478 0.972 418 HD2 TYR 58 HD1 TYR 58 1.463 5.310 3.789 419 HE1 TYR 58 HE2 TYR 58 5.951 3.753 2.522 420 HE2 TYR 58 HE1 TYR 58 3.338 5.585 5.353 421 HH TYR 58 HH TYR 58 6.360 3.897 4.715 422 H CYS 59 HN CYS 59 2.074 1.409 2.506 423 HA CYS 59 HA CYS 59 -0.455 0.118 3.007 424 1HB CYS 59 HBR CYS 59 0.690 -1.845 3.389 425 2HB CYS 59 HBS CYS 59 1.474 -1.017 2.024 426 H LYS 60 HN LYS 60 -0.721 -1.194 5.064 427 HA LYS 60 HA LYS 60 -0.592 0.605 7.399 428 1HB LYS 60 HBS LYS 60 -2.593 -0.808 7.028 429 2HB LYS 60 HBR LYS 60 -1.568 -2.263 7.175 430 1HG LYS 60 HGR LYS 60 -1.005 -0.791 9.486 431 2HG LYS 60 HGS LYS 60 -2.765 -0.588 9.252 432 1HD LYS 60 HDS LYS 60 -3.161 -2.904 9.295 433 2HD LYS 60 HDR LYS 60 -1.472 -3.280 9.090 434 1HE LYS 60 HES LYS 60 -1.506 -3.647 11.291 435 2HE LYS 60 HER LYS 60 -1.334 -1.871 11.377 436 1HZ LYS 60 HZC LYS 60 -3.742 -1.750 11.502 437 2HZ LYS 60 HZA LYS 60 -3.853 -3.379 11.513 438 3HZ LYS 60 HZB LYS 60 -3.121 -2.603 12.750 439 H GLY 61 HN GLY 61 1.143 -1.984 5.885 440 1HA GLY 61 HAR GLY 61 2.819 -2.815 8.010 441 2HA GLY 61 HAS GLY 61 3.240 -2.822 6.278 442 H CYS 62 HN CYS 62 2.481 0.245 6.523 443 HA CYS 62 HA CYS 62 5.281 0.993 7.084 444 1HB CYS 62 HBS CYS 62 3.263 1.599 5.005 445 2HB CYS 62 HBR CYS 62 4.289 2.967 5.517 446 OH TYR 63 OH TYR 63 -2.055 7.753 11.813 447 H TYR 63 HN TYR 63 1.995 2.398 7.161 448 HA TYR 63 HA TYR 63 2.483 4.450 9.048 449 1HB TYR 63 HBS TYR 63 0.388 4.039 7.653 450 2HB TYR 63 HBR TYR 63 -0.061 2.808 8.869 451 HD1 TYR 63 HD1 TYR 63 0.909 6.440 8.638 452 HD2 TYR 63 HD2 TYR 63 -1.396 3.473 10.632 453 HE1 TYR 63 HE1 TYR 63 -0.134 8.185 10.018 454 HE2 TYR 63 HE2 TYR 63 -2.460 5.208 12.002 455 HH TYR 63 HH TYR 63 -2.506 8.386 11.051 456 H ALA 64 HN ALA 64 2.528 1.029 9.348 457 HA ALA 64 HA ALA 64 2.568 1.182 12.302 458 1HB ALA 64 HMB ALA 64 2.670 -1.065 10.293 459 2HB ALA 64 HMB ALA 64 3.091 -1.305 12.009 460 3HB ALA 64 HMB ALA 64 1.462 -0.736 11.563 461 H LYS 65 HN LYS 65 4.689 -0.345 9.849 462 HA LYS 65 HA LYS 65 6.781 -0.724 11.633 463 1HB LYS 65 HBS LYS 65 6.548 -1.909 9.486 464 2HB LYS 65 HBR LYS 65 7.001 -0.414 8.620 465 1HG LYS 65 HGR LYS 65 9.142 -1.038 8.759 466 2HG LYS 65 HGS LYS 65 9.040 -0.873 10.535 467 1HD LYS 65 HDS LYS 65 7.952 -3.383 9.451 468 2HD LYS 65 HDR LYS 65 9.653 -3.143 9.163 469 1HE LYS 65 HES LYS 65 10.083 -3.850 11.203 470 2HE LYS 65 HER LYS 65 9.261 -2.390 11.824 471 1HZ LYS 65 HZC LYS 65 7.862 -4.879 11.138 472 2HZ LYS 65 HZA LYS 65 8.366 -4.511 12.648 473 3HZ LYS 65 HZB LYS 65 7.246 -3.579 11.910 474 H ASN 66 HN ASN 66 6.044 2.051 9.607 475 HA ASN 66 HA ASN 66 8.624 3.112 9.417 476 1HB ASN 66 HBR ASN 66 6.677 3.697 7.997 477 2HB ASN 66 HBS ASN 66 6.073 4.717 9.334 478 1HD2 ASN 66 HD2 ASN 66 7.727 7.295 7.565 479 2HD2 ASN 66 HD2 ASN 66 6.205 6.545 7.910 480 H PHE 67 HN PHE 67 6.536 2.968 12.096 481 HA PHE 67 HA PHE 67 6.998 5.406 13.343 482 1HB PHE 67 HBS PHE 67 5.447 3.310 14.016 483 2HB PHE 67 HBR PHE 67 6.796 3.033 15.157 484 HD1 PHE 67 HD2 PHE 67 4.939 6.127 13.949 485 HD2 PHE 67 HD1 PHE 67 6.342 3.747 17.193 486 HE1 PHE 67 HE2 PHE 67 4.117 7.829 15.545 487 HE2 PHE 67 HE1 PHE 67 5.539 5.422 18.797 488 HZ PHE 67 HZ PHE 67 4.482 7.492 17.974 489 H GLY 68 HN GLY 68 9.020 6.180 13.384 490 1HA GLY 68 HAS GLY 68 10.634 6.111 15.515 491 2HA GLY 68 HAR GLY 68 11.186 4.641 14.665 492 HA PRO 69 HA PRO 69 13.322 8.566 13.121 493 1HB PRO 69 HBR PRO 69 15.766 7.624 13.787 494 2HB PRO 69 HBS PRO 69 14.970 8.842 14.549 495 1HG PRO 69 HGS PRO 69 15.342 6.215 15.405 496 2HG PRO 69 HGR PRO 69 14.944 7.557 16.314 497 1HD PRO 69 HDS PRO 69 13.239 5.607 15.655 498 2HD PRO 69 HDR PRO 69 12.795 7.113 16.177 499 H LYS 70 HN LYS 70 14.383 8.873 11.227 500 HA LYS 70 HA LYS 70 14.839 6.363 9.684 501 1HB LYS 70 HBS LYS 70 14.509 9.226 8.728 502 2HB LYS 70 HBR LYS 70 14.902 7.821 7.697 503 1HG LYS 70 HGR LYS 70 12.754 6.806 8.171 504 2HG LYS 70 HGS LYS 70 12.370 8.079 9.364 505 1HD LYS 70 HDS LYS 70 11.251 9.020 7.700 506 2HD LYS 70 HDR LYS 70 12.825 9.628 7.264 507 1HE LYS 70 HES LYS 70 12.466 7.021 6.110 508 2HE LYS 70 HER LYS 70 11.101 8.097 5.698 509 1HZ LYS 70 HZA LYS 70 13.941 8.760 5.332 510 2HZ LYS 70 HZB LYS 70 12.930 8.275 4.145 511 3HZ LYS 70 HZC LYS 70 12.673 9.696 4.907 512 H GLY 71 HN GLY 71 16.846 5.743 10.163 513 1HA GLY 71 HAS GLY 71 18.979 7.417 9.049 514 2HA GLY 71 HAR GLY 71 19.211 6.930 10.750 515 H PHE 72 HN PHE 72 19.481 4.747 11.272 516 HA PHE 72 HA PHE 72 20.544 2.994 9.204 517 1HB PHE 72 HBS PHE 72 19.746 1.949 11.913 518 2HB PHE 72 HBR PHE 72 21.124 1.504 10.865 519 HD1 PHE 72 HD2 PHE 72 23.007 3.385 10.615 520 HD2 PHE 72 HD1 PHE 72 19.995 3.356 13.630 521 HE1 PHE 72 HE2 PHE 72 24.413 4.852 12.025 522 HE2 PHE 72 HE1 PHE 72 21.371 4.807 15.049 523 HZ PHE 72 HZ PHE 72 23.607 5.508 14.276 524 H GLY 73 HN GLY 73 19.562 1.385 8.179 525 1HA GLY 73 HAS GLY 73 16.643 1.074 8.598 526 2HA GLY 73 HAR GLY 73 17.554 0.696 7.110 527 H PHE 74 HN PHE 74 18.922 -0.273 10.146 528 HA PHE 74 HA PHE 74 18.466 -3.081 9.449 529 1HB PHE 74 HBS PHE 74 20.112 -2.162 11.819 530 2HB PHE 74 HBR PHE 74 20.259 -3.650 10.839 531 HD1 PHE 74 HD1 PHE 74 20.676 -3.228 8.326 532 HD2 PHE 74 HD2 PHE 74 21.700 -0.420 11.363 533 HE1 PHE 74 HE1 PHE 74 22.379 -2.274 6.840 534 HE2 PHE 74 HE2 PHE 74 23.422 0.562 9.883 535 HZ PHE 74 HZ PHE 74 23.796 -0.419 7.638 536 H GLY 75 HN GLY 75 17.383 -0.720 11.743 537 1HA GLY 75 HAR GLY 75 15.972 -0.806 13.568 538 2HA GLY 75 HAS GLY 75 15.469 -2.437 13.051 539 H GLN 76 HN GLN 76 18.589 -0.977 14.052 540 HA GLN 76 HA GLN 76 20.236 -1.706 15.446 541 1HB GLN 76 HBR GLN 76 19.599 -2.104 17.674 542 2HB GLN 76 HBS GLN 76 18.453 -0.919 16.988 543 1HG GLN 76 HGS GLN 76 17.641 -3.771 16.852 544 2HG GLN 76 HGR GLN 76 17.725 -3.044 18.481 545 1HE2 GLN 76 HE2 GLN 76 15.328 -0.409 17.460 546 2HE2 GLN 76 HE2 GLN 76 16.993 -0.442 17.935 547 H GLY 77 HN GLY 77 20.688 -3.682 17.137 548 1HA GLY 77 HAR GLY 77 20.751 -6.029 15.293 549 2HA GLY 77 HAS GLY 77 22.100 -5.504 16.336 550 H ALA 78 HN ALA 78 21.516 -8.040 16.584 551 HA ALA 78 HA ALA 78 19.621 -8.745 18.636 552 1HB ALA 78 HMB ALA 78 21.289 -10.118 16.965 553 2HB ALA 78 HMB ALA 78 22.151 -10.241 18.521 554 3HB ALA 78 HMB ALA 78 20.464 -10.799 18.391 555 H GLY 79 HN GLY 79 22.567 -6.977 18.556 556 1HA GLY 79 HAS GLY 79 23.366 -5.577 20.218 557 2HA GLY 79 HAR GLY 79 22.191 -6.299 21.350 558 H ALA 80 HN ALA 80 25.261 -6.942 19.645 559 HA ALA 80 HA ALA 80 26.674 -7.418 22.004 560 1HB ALA 80 HMB ALA 80 25.395 -9.495 22.170 561 2HB ALA 80 HMB ALA 80 25.970 -9.987 20.556 562 3HB ALA 80 HMB ALA 80 27.128 -9.810 21.899 563 H LEU 81 HN LEU 81 26.938 -9.452 19.103 564 HA LEU 81 HA LEU 81 29.689 -8.534 18.817 565 1HB LEU 81 HBR LEU 81 28.329 -10.583 17.088 566 2HB LEU 81 HBS LEU 81 30.020 -10.506 17.662 567 HG LEU 81 HG LEU 81 27.577 -11.276 19.280 568 1HD1 LEU 81 HMD LEU 81 28.566 -12.924 17.599 569 2HD1 LEU 81 HMD LEU 81 30.029 -12.918 18.616 570 3HD1 LEU 81 HMD LEU 81 28.474 -13.464 19.295 571 1HD2 LEU 81 HMD LEU 81 29.798 -9.971 20.186 572 2HD2 LEU 81 HMD LEU 81 28.821 -11.104 21.154 573 3HD2 LEU 81 HMD LEU 81 30.303 -11.672 20.344 574 H ILE 82 HN ILE 82 29.927 -9.148 16.028 575 HA ILE 82 HA ILE 82 28.740 -6.661 14.895 576 HB ILE 82 HB ILE 82 31.616 -7.622 14.526 577 1HG1 ILE 82 HG1 ILE 82 30.962 -7.030 16.910 578 2HG1 ILE 82 HG1 ILE 82 32.353 -6.151 16.214 579 1HG2 ILE 82 HMG ILE 82 30.062 -5.641 13.198 580 2HG2 ILE 82 HMG ILE 82 31.323 -4.820 14.154 581 3HG2 ILE 82 HMG ILE 82 31.777 -6.069 12.965 582 1HD1 ILE 82 HMD ILE 82 29.801 -4.769 15.815 583 2HD1 ILE 82 HMD ILE 82 30.210 -5.021 17.533 584 3HD1 ILE 82 HMD ILE 82 31.351 -4.168 16.459 585 H HIS 83 HN HIS 83 27.566 -9.101 14.455 586 HA HIS 83 HA HIS 83 28.214 -9.506 11.576 587 1HB HIS 83 HBR HIS 83 27.564 -11.505 13.620 588 2HB HIS 83 HBS HIS 83 26.416 -11.538 12.251 589 HD1 HIS 83 HD1 HIS 83 30.245 -11.010 12.275 590 HD2 HIS 83 HD2 HIS 83 27.320 -13.487 10.641 591 HE1 HIS 83 HE1 HIS 83 31.448 -12.665 10.826 592 HE2 HIS 83 HE2 HIS 83 29.685 -14.179 9.852 593 H SER 84 HN SER 84 26.583 -7.501 13.224 594 HA SER 84 HA SER 84 23.857 -8.046 12.928 595 1HB SER 84 HBS SER 84 25.481 -5.863 13.814 596 2HB SER 84 HBR SER 84 24.177 -5.237 12.763 597 HG SER 84 HG SER 84 24.156 -5.987 15.337 598 H GLN 85 HN GLN 85 22.640 -8.273 11.232 599 HA GLN 85 HA GLN 85 22.332 -6.242 9.337 600 1HB GLN 85 HBR GLN 85 24.485 -7.253 8.442 601 2HB GLN 85 HBS GLN 85 23.501 -8.675 7.992 602 1HG GLN 85 HGS GLN 85 22.010 -7.096 6.709 603 2HG GLN 85 HGR GLN 85 23.236 -5.829 6.998 604 1HE2 GLN 85 HE2 GLN 85 24.412 -6.757 3.837 605 2HE2 GLN 85 HE2 GLN 85 23.511 -5.604 4.765 Start of MODEL 14 Raw file had 605 H/Q atoms Start of MODEL 14 1 1H MET 1 HNB MET 1 -14.885 -9.527 -21.342 2 2H MET 1 HN MET 1 -15.839 -8.219 -21.558 3 3H MET 1 HNC MET 1 -14.316 -8.224 -22.146 4 HA MET 1 HA MET 1 -13.373 -8.288 -19.997 5 1HB MET 1 HBS MET 1 -14.009 -6.116 -21.148 6 2HB MET 1 HBR MET 1 -15.464 -6.097 -20.121 7 1HG MET 1 HGS MET 1 -13.930 -4.789 -18.889 8 2HG MET 1 HGR MET 1 -13.831 -6.394 -18.130 9 1HE MET 1 HME MET 1 -11.676 -6.500 -17.164 10 2HE MET 1 HME MET 1 -10.101 -6.047 -17.862 11 3HE MET 1 HME MET 1 -11.286 -4.784 -17.441 12 H ALA 2 HN ALA 2 -16.709 -7.186 -19.407 13 HA ALA 2 HA ALA 2 -17.619 -9.442 -18.069 14 1HB ALA 2 HMB ALA 2 -15.705 -8.413 -16.483 15 2HB ALA 2 HMB ALA 2 -17.113 -7.491 -15.897 16 3HB ALA 2 HMB ALA 2 -17.144 -9.272 -15.875 17 H GLN 3 HN GLN 3 -17.580 -5.878 -17.759 18 HA GLN 3 HA GLN 3 -19.176 -4.309 -18.036 19 1HB GLN 3 HBS GLN 3 -20.967 -4.983 -19.838 20 2HB GLN 3 HBR GLN 3 -19.283 -4.554 -20.245 21 1HG GLN 3 HGS GLN 3 -18.791 -7.052 -20.215 22 2HG GLN 3 HGR GLN 3 -20.560 -7.294 -20.168 23 1HE2 GLN 3 HE2 GLN 3 -21.134 -6.648 -23.516 24 2HE2 GLN 3 HE2 GLN 3 -21.814 -6.831 -21.934 25 H LYS 4 HN LYS 4 -21.595 -6.733 -18.807 26 HA LYS 4 HA LYS 4 -23.539 -7.362 -17.760 27 1HB LYS 4 HBS LYS 4 -21.638 -7.279 -15.619 28 2HB LYS 4 HBR LYS 4 -23.168 -6.549 -15.058 29 1HG LYS 4 HGR LYS 4 -23.222 -9.175 -16.535 30 2HG LYS 4 HGS LYS 4 -22.754 -9.137 -14.811 31 1HD LYS 4 HDS LYS 4 -24.867 -7.921 -14.321 32 2HD LYS 4 HDR LYS 4 -25.324 -8.112 -15.991 33 1HE LYS 4 HES LYS 4 -25.827 -10.302 -15.797 34 2HE LYS 4 HER LYS 4 -24.549 -10.583 -14.581 35 1HZ LYS 4 HZB LYS 4 -26.056 -9.186 -13.108 36 2HZ LYS 4 HZC LYS 4 -27.237 -9.517 -14.187 37 3HZ LYS 4 HZA LYS 4 -26.487 -10.735 -13.397 38 H VAL 5 HN VAL 5 -25.042 -6.292 -15.806 39 HA VAL 5 HA VAL 5 -25.253 -3.401 -16.469 40 HB VAL 5 HB VAL 5 -27.225 -4.792 -16.983 41 1HG1 VAL 5 HMG VAL 5 -27.379 -5.227 -13.990 42 2HG1 VAL 5 HMG VAL 5 -28.679 -5.589 -15.150 43 3HG1 VAL 5 HMG VAL 5 -27.132 -6.465 -15.244 44 1HG2 VAL 5 HMG VAL 5 -27.116 -2.330 -15.574 45 2HG2 VAL 5 HMG VAL 5 -28.341 -2.903 -16.733 46 3HG2 VAL 5 HMG VAL 5 -28.539 -3.231 -14.994 47 H GLY 6 HN GLY 6 -24.446 -5.734 -14.084 48 1HA GLY 6 HAR GLY 6 -23.024 -3.902 -12.558 49 2HA GLY 6 HAS GLY 6 -24.591 -4.075 -11.724 50 H GLY 7 HN GLY 7 -21.499 -5.374 -12.200 51 1HA GLY 7 HAR GLY 7 -22.299 -8.109 -11.325 52 2HA GLY 7 HAS GLY 7 -20.854 -7.697 -12.287 53 H SER 8 HN SER 8 -22.277 -6.440 -9.241 54 HA SER 8 HA SER 8 -21.388 -6.036 -7.181 55 1HB SER 8 HBR SER 8 -18.949 -7.636 -7.372 56 2HB SER 8 HBS SER 8 -20.290 -7.681 -6.192 57 HG SER 8 HG SER 8 -21.594 -8.830 -7.626 58 H ASP 9 HN ASP 9 -18.309 -6.756 -8.805 59 HA ASP 9 HA ASP 9 -17.927 -4.275 -9.960 60 1HB ASP 9 HBR ASP 9 -17.546 -4.058 -7.179 61 2HB ASP 9 HBS ASP 9 -15.932 -3.968 -7.942 62 H GLY 10 HN GLY 10 -15.255 -3.911 -9.995 63 1HA GLY 10 HAS GLY 10 -14.051 -6.513 -10.762 64 2HA GLY 10 HAR GLY 10 -14.434 -5.337 -12.047 65 H CYS 11 HN CYS 11 -11.873 -6.141 -11.746 66 HA CYS 11 HA CYS 11 -10.491 -4.009 -10.210 67 1HB CYS 11 HBS CYS 11 -10.369 -6.465 -9.525 68 2HB CYS 11 HBR CYS 11 -9.413 -6.709 -11.013 69 HA PRO 12 HA PRO 12 -8.833 -2.629 -14.109 70 1HB PRO 12 HBR PRO 12 -7.781 -0.549 -12.569 71 2HB PRO 12 HBS PRO 12 -8.815 -0.447 -13.840 72 1HG PRO 12 HGS PRO 12 -9.471 0.011 -11.314 73 2HG PRO 12 HGR PRO 12 -10.563 -0.276 -12.542 74 1HD PRO 12 HDS PRO 12 -9.786 -1.990 -10.462 75 2HD PRO 12 HDR PRO 12 -11.115 -2.099 -11.440 76 NH1 ARG 13 NH1 ARG 13 -2.099 -0.371 -11.403 77 NH2 ARG 13 NH2 ARG 13 -0.234 -0.860 -10.155 78 H ARG 13 HN ARG 13 -7.515 -3.757 -11.301 79 HA ARG 13 HA ARG 13 -4.762 -3.116 -11.963 80 1HB ARG 13 HBR ARG 13 -6.018 -3.448 -9.618 81 2HB ARG 13 HBS ARG 13 -5.402 -5.111 -9.842 82 1HG ARG 13 HGS ARG 13 -3.854 -3.797 -8.501 83 2HG ARG 13 HGR ARG 13 -3.116 -4.222 -10.072 84 1HD ARG 13 HDS ARG 13 -3.861 -1.974 -10.900 85 2HD ARG 13 HDR ARG 13 -4.287 -1.582 -9.209 86 HE ARG 13 HE ARG 13 -1.815 -2.162 -8.756 87 1HH1 ARG 13 HH1 ARG 13 -3.078 -0.472 -11.582 88 2HH1 ARG 13 HH1 ARG 13 -1.545 0.225 -11.984 89 1HH2 ARG 13 HH2 ARG 13 0.199 -1.334 -9.388 90 2HH2 ARG 13 HH2 ARG 13 0.309 -0.259 -10.742 91 H CYS 14 HN CYS 14 -6.424 -6.227 -11.289 92 HA CYS 14 HA CYS 14 -4.164 -7.604 -12.621 93 1HB CYS 14 HBR CYS 14 -5.078 -9.652 -11.631 94 2HB CYS 14 HBS CYS 14 -4.615 -8.415 -10.431 95 H GLY 15 HN GLY 15 -7.421 -6.640 -13.099 96 1HA GLY 15 HAR GLY 15 -8.578 -6.647 -15.148 97 2HA GLY 15 HAS GLY 15 -7.384 -7.795 -15.809 98 H GLN 16 HN GLN 16 -8.574 -8.506 -12.655 99 HA GLN 16 HA GLN 16 -10.523 -10.467 -13.741 100 1HB GLN 16 HBR GLN 16 -8.655 -10.663 -11.577 101 2HB GLN 16 HBS GLN 16 -10.320 -10.759 -10.937 102 1HG GLN 16 HGS GLN 16 -10.816 -12.541 -12.576 103 2HG GLN 16 HGR GLN 16 -9.117 -12.476 -13.126 104 1HE2 GLN 16 HE2 GLN 16 -10.044 -13.991 -9.396 105 2HE2 GLN 16 HE2 GLN 16 -11.080 -12.837 -10.166 106 H ALA 17 HN ALA 17 -12.627 -10.392 -13.133 107 HA ALA 17 HA ALA 17 -13.489 -7.857 -11.818 108 1HB ALA 17 HMB ALA 17 -14.916 -9.616 -13.831 109 2HB ALA 17 HMB ALA 17 -15.670 -8.268 -12.941 110 3HB ALA 17 HMB ALA 17 -14.324 -7.951 -14.065 111 H VAL 18 HN VAL 18 -14.940 -7.971 -10.164 112 HA VAL 18 HA VAL 18 -14.769 -10.571 -8.779 113 HB VAL 18 HB VAL 18 -15.282 -7.909 -7.469 114 1HG1 VAL 18 HMG VAL 18 -14.701 -10.621 -6.568 115 2HG1 VAL 18 HMG VAL 18 -13.605 -9.407 -5.864 116 3HG1 VAL 18 HMG VAL 18 -15.366 -9.227 -5.683 117 1HG2 VAL 18 HMG VAL 18 -12.790 -8.812 -8.763 118 2HG2 VAL 18 HMG VAL 18 -13.353 -7.177 -8.345 119 3HG2 VAL 18 HMG VAL 18 -12.619 -8.211 -7.096 120 OH TYR 19 OH TYR 19 -20.958 -12.776 -13.594 121 H TYR 19 HN TYR 19 -16.427 -11.591 -7.882 122 HA TYR 19 HA TYR 19 -19.151 -10.494 -8.378 123 1HB TYR 19 HBS TYR 19 -18.028 -13.268 -8.246 124 2HB TYR 19 HBR TYR 19 -19.674 -12.998 -7.606 125 HD1 TYR 19 HD2 TYR 19 -17.646 -12.113 -10.637 126 HD2 TYR 19 HD1 TYR 19 -21.414 -13.371 -9.120 127 HE1 TYR 19 HE2 TYR 19 -18.536 -12.182 -12.924 128 HE2 TYR 19 HE1 TYR 19 -22.311 -13.468 -11.405 129 HH TYR 19 HH TYR 19 -21.250 -11.737 -13.733 130 H ALA 20 HN ALA 20 -17.750 -12.760 -5.997 131 HA ALA 20 HA ALA 20 -18.962 -11.508 -3.679 132 1HB ALA 20 HMB ALA 20 -18.090 -13.888 -3.868 133 2HB ALA 20 HMB ALA 20 -16.453 -13.191 -3.761 134 3HB ALA 20 HMB ALA 20 -17.606 -12.969 -2.420 135 H ALA 21 HN ALA 21 -18.571 -9.379 -3.549 136 HA ALA 21 HA ALA 21 -16.519 -8.109 -4.870 137 1HB ALA 21 HMB ALA 21 -18.700 -7.158 -4.030 138 2HB ALA 21 HMB ALA 21 -17.910 -6.956 -2.445 139 3HB ALA 21 HMB ALA 21 -17.273 -6.101 -3.873 140 H GLU 22 HN GLU 22 -14.435 -7.963 -4.563 141 HA GLU 22 HA GLU 22 -13.367 -8.053 -1.785 142 1HB GLU 22 HBS GLU 22 -12.989 -10.074 -3.193 143 2HB GLU 22 HBR GLU 22 -12.091 -9.175 -4.289 144 1HG GLU 22 HGS GLU 22 -10.671 -10.422 -2.698 145 2HG GLU 22 HGR GLU 22 -10.378 -8.679 -2.455 146 H LYS 23 HN LYS 23 -14.336 -5.913 -3.575 147 HA LYS 23 HA LYS 23 -11.903 -4.817 -4.824 148 1HB LYS 23 HBS LYS 23 -14.227 -5.153 -5.972 149 2HB LYS 23 HBR LYS 23 -14.685 -3.671 -5.089 150 1HG LYS 23 HGR LYS 23 -12.134 -3.479 -6.581 151 2HG LYS 23 HGS LYS 23 -13.581 -3.739 -7.595 152 1HD LYS 23 HDS LYS 23 -13.062 -1.484 -5.664 153 2HD LYS 23 HDR LYS 23 -13.153 -1.415 -7.402 154 1HE LYS 23 HES LYS 23 -15.584 -2.546 -6.673 155 2HE LYS 23 HER LYS 23 -15.265 -1.284 -5.449 156 1HZ LYS 23 HZB LYS 23 -15.147 -0.860 -8.356 157 2HZ LYS 23 HZC LYS 23 -16.413 -0.453 -7.407 158 3HZ LYS 23 HZA LYS 23 -14.968 0.281 -7.200 159 H VAL 24 HN VAL 24 -11.722 -2.418 -4.910 160 HA VAL 24 HA VAL 24 -11.823 -1.351 -2.159 161 HB VAL 24 HB VAL 24 -10.230 -3.345 -2.605 162 1HG1 VAL 24 HMG VAL 24 -9.157 -1.805 -4.573 163 2HG1 VAL 24 HMG VAL 24 -8.059 -1.442 -3.220 164 3HG1 VAL 24 HMG VAL 24 -8.314 -3.128 -3.731 165 1HG2 VAL 24 HMG VAL 24 -10.401 -1.857 -0.574 166 2HG2 VAL 24 HMG VAL 24 -8.840 -2.669 -0.841 167 3HG2 VAL 24 HMG VAL 24 -9.022 -0.942 -1.229 168 H ILE 25 HN ILE 25 -10.288 0.585 -1.997 169 HA ILE 25 HA ILE 25 -10.168 2.111 -4.543 170 HB ILE 25 HB ILE 25 -11.468 3.144 -1.978 171 1HG1 ILE 25 HG1 ILE 25 -12.760 1.989 -4.478 172 2HG1 ILE 25 HG1 ILE 25 -12.781 1.294 -2.832 173 1HG2 ILE 25 HMG ILE 25 -10.862 4.328 -4.619 174 2HG2 ILE 25 HMG ILE 25 -12.477 4.680 -3.949 175 3HG2 ILE 25 HMG ILE 25 -11.014 5.088 -3.012 176 1HD1 ILE 25 HMD ILE 25 -13.835 4.025 -2.941 177 2HD1 ILE 25 HMD ILE 25 -14.743 2.874 -3.957 178 3HD1 ILE 25 HMD ILE 25 -14.526 2.549 -2.216 179 H GLY 26 HN GLY 26 -8.678 3.732 -4.624 180 1HA GLY 26 HAR GLY 26 -7.349 4.689 -2.235 181 2HA GLY 26 HAS GLY 26 -6.256 3.757 -3.292 182 H ALA 27 HN ALA 27 -7.575 6.774 -2.648 183 HA ALA 27 HA ALA 27 -7.573 8.811 -3.690 184 1HB ALA 27 HMB ALA 27 -5.379 7.387 -4.938 185 2HB ALA 27 HMB ALA 27 -6.187 8.479 -6.090 186 3HB ALA 27 HMB ALA 27 -5.556 9.117 -4.551 187 H GLY 28 HN GLY 28 -7.240 6.897 -6.660 188 1HA GLY 28 HAR GLY 28 -10.086 7.409 -7.364 189 2HA GLY 28 HAS GLY 28 -8.786 8.130 -8.350 190 H LYS 29 HN LYS 29 -8.072 5.100 -6.870 191 HA LYS 29 HA LYS 29 -8.433 3.722 -9.494 192 1HB LYS 29 HBS LYS 29 -6.210 3.672 -7.525 193 2HB LYS 29 HBR LYS 29 -6.738 2.089 -8.163 194 1HG LYS 29 HGR LYS 29 -6.471 4.042 -10.304 195 2HG LYS 29 HGS LYS 29 -4.958 3.908 -9.362 196 1HD LYS 29 HDS LYS 29 -4.666 1.679 -9.852 197 2HD LYS 29 HDR LYS 29 -6.356 1.422 -10.194 198 1HE LYS 29 HES LYS 29 -4.681 1.437 -12.152 199 2HE LYS 29 HER LYS 29 -6.248 2.280 -12.312 200 1HZ LYS 29 HZB LYS 29 -3.851 3.692 -11.414 201 2HZ LYS 29 HZC LYS 29 -4.165 3.497 -13.005 202 3HZ LYS 29 HZA LYS 29 -5.219 4.309 -12.059 203 H SER 30 HN SER 30 -9.296 1.669 -9.455 204 HA SER 30 HA SER 30 -10.380 0.733 -6.846 205 1HB SER 30 HBS SER 30 -11.618 0.862 -9.519 206 2HB SER 30 HBR SER 30 -11.809 -0.695 -8.662 207 HG SER 30 HG SER 30 -12.763 1.935 -8.176 208 CH2 TRP 31 CH2 TRP 31 -3.417 1.521 -6.632 209 H TRP 31 HN TRP 31 -10.004 -1.337 -6.259 210 HA TRP 31 HA TRP 31 -8.290 -3.039 -7.947 211 1HB TRP 31 HBS TRP 31 -7.148 -2.659 -5.283 212 2HB TRP 31 HBR TRP 31 -6.371 -2.753 -6.887 213 HD1 TRP 31 HD1 TRP 31 -8.704 0.061 -5.515 214 HE1 TRP 31 HE1 TRP 31 -7.399 2.273 -5.551 215 HE3 TRP 31 HE3 TRP 31 -4.161 -1.778 -6.871 216 HZ2 TRP 31 HZ2 TRP 31 -4.767 3.096 -6.066 217 HZ3 TRP 31 HZ3 TRP 31 -2.299 -0.212 -7.167 218 HH2 TRP 31 HH2 TRP 31 -2.566 2.166 -6.693 219 H HIS 32 HN ZHI 32 -7.512 -4.941 -6.433 220 HA HIS 32 HA ZHI 32 -9.862 -5.984 -4.996 221 1HB HIS 32 HBS ZHI 32 -7.268 -7.243 -5.927 222 2HB HIS 32 HBR ZHI 32 -8.262 -8.012 -4.656 223 HD2 HIS 32 HD2 ZHI 32 -10.980 -8.554 -5.563 224 HE1 HIS 32 HE1 ZHI 32 -9.633 -9.256 -9.490 225 HE2 HIS 32 HE2 ZHI 32 -11.437 -9.764 -7.807 226 H LYS 33 HN LYS 33 -9.595 -6.960 -2.888 227 HA LYS 33 HA LYS 33 -8.219 -5.407 -0.940 228 1HB LYS 33 HBR LYS 33 -9.921 -7.738 -0.991 229 2HB LYS 33 HBS LYS 33 -8.518 -8.023 0.079 230 1HG LYS 33 HGR LYS 33 -10.007 -5.427 0.330 231 2HG LYS 33 HGS LYS 33 -10.761 -6.911 0.982 232 1HD LYS 33 HDS LYS 33 -8.335 -7.217 2.028 233 2HD LYS 33 HDR LYS 33 -8.296 -5.487 1.833 234 1HE LYS 33 HES LYS 33 -9.071 -5.831 4.009 235 2HE LYS 33 HER LYS 33 -10.502 -5.382 3.038 236 1HZ LYS 33 HZC LYS 33 -10.305 -8.099 2.902 237 2HZ LYS 33 HZA LYS 33 -10.013 -7.748 4.469 238 3HZ LYS 33 HZB LYS 33 -11.393 -7.238 3.761 239 H SER 34 HN SER 34 -7.166 -7.825 -3.141 240 HA SER 34 HA SER 34 -4.641 -8.180 -1.602 241 1HB SER 34 HBR SER 34 -6.272 -10.154 -1.773 242 2HB SER 34 HBS SER 34 -5.790 -10.225 -3.492 243 HG SER 34 HG SER 34 -3.868 -10.882 -3.102 244 H CYS 35 HN CYS 35 -5.533 -6.287 -3.829 245 HA CYS 35 HA CYS 35 -3.196 -6.859 -5.586 246 1HB CYS 35 HBS CYS 35 -5.899 -5.703 -6.155 247 2HB CYS 35 HBR CYS 35 -4.486 -5.164 -7.107 248 H PHE 36 HN PHE 36 -4.612 -4.784 -3.262 249 HA PHE 36 HA PHE 36 -3.435 -2.343 -3.839 250 1HB PHE 36 HBS PHE 36 -4.806 -3.405 -1.611 251 2HB PHE 36 HBR PHE 36 -3.234 -2.837 -0.976 252 HD1 PHE 36 HD2 PHE 36 -2.601 -0.386 -2.329 253 HD2 PHE 36 HD1 PHE 36 -6.473 -1.970 -1.528 254 HE1 PHE 36 HE2 PHE 36 -3.506 1.915 -2.185 255 HE2 PHE 36 HE1 PHE 36 -7.421 0.293 -1.521 256 HZ PHE 36 HZ PHE 36 -5.947 2.236 -1.895 257 NH1 ARG 37 NH1 ARG 37 4.856 -6.067 -5.668 258 NH2 ARG 37 NH2 ARG 37 5.408 -4.249 -6.957 259 H ARG 37 HN ARG 37 -1.439 -1.929 -4.355 260 HA ARG 37 HA ARG 37 0.720 -3.607 -3.182 261 1HB ARG 37 HBR ARG 37 0.223 -2.452 -5.902 262 2HB ARG 37 HBS ARG 37 1.908 -2.633 -5.337 263 1HG ARG 37 HGS ARG 37 0.118 -4.997 -5.040 264 2HG ARG 37 HGR ARG 37 0.596 -4.541 -6.700 265 1HD ARG 37 HDS ARG 37 2.480 -5.012 -4.388 266 2HD ARG 37 HDR ARG 37 2.108 -6.180 -5.687 267 HE ARG 37 HE ARG 37 2.977 -3.761 -6.869 268 1HH1 ARG 37 HH1 ARG 37 4.177 -6.609 -5.172 269 2HH1 ARG 37 HH1 ARG 37 5.808 -6.371 -5.702 270 1HH2 ARG 37 HH2 ARG 37 5.143 -3.412 -7.437 271 2HH2 ARG 37 HH2 ARG 37 6.356 -4.563 -6.986 272 H CYS 38 HN CYS 38 1.667 -2.555 -1.592 273 HA CYS 38 HA CYS 38 2.281 0.311 -1.592 274 1HB CYS 38 HBS CYS 38 2.014 -1.063 0.479 275 2HB CYS 38 HBR CYS 38 3.492 -1.951 0.012 276 H ALA 39 HN ALA 39 3.545 1.053 -3.118 277 HA ALA 39 HA ALA 39 5.956 -0.452 -3.923 278 1HB ALA 39 HMB ALA 39 4.299 1.028 -5.396 279 2HB ALA 39 HMB ALA 39 5.416 2.316 -4.877 280 3HB ALA 39 HMB ALA 39 6.042 0.891 -5.745 281 H LYS 40 HN LYS 40 5.750 0.329 -1.199 282 HA LYS 40 HA LYS 40 8.017 2.265 -1.065 283 1HB LYS 40 HBS LYS 40 5.557 2.751 -0.110 284 2HB LYS 40 HBR LYS 40 6.230 1.857 1.283 285 1HG LYS 40 HGR LYS 40 8.009 3.954 0.191 286 2HG LYS 40 HGS LYS 40 6.473 4.562 0.870 287 1HD LYS 40 HDS LYS 40 8.228 2.646 2.382 288 2HD LYS 40 HDR LYS 40 8.538 4.360 2.374 289 1HE LYS 40 HES LYS 40 5.885 3.180 3.176 290 2HE LYS 40 HER LYS 40 7.215 3.552 4.309 291 1HZ LYS 40 HZB LYS 40 7.100 5.835 3.516 292 2HZ LYS 40 HZC LYS 40 5.813 5.471 2.581 293 3HZ LYS 40 HZA LYS 40 5.697 5.361 4.206 294 H CYS 41 HN CYS 41 6.404 -0.414 0.690 295 HA CYS 41 HA CYS 41 9.101 -1.400 1.471 296 1HB CYS 41 HBR CYS 41 7.975 -3.061 2.851 297 2HB CYS 41 HBS CYS 41 7.617 -1.386 3.350 298 H GLY 42 HN GLY 42 6.514 -1.657 -0.756 299 1HA GLY 42 HAS GLY 42 6.919 -2.421 -2.956 300 2HA GLY 42 HAR GLY 42 8.305 -3.372 -2.363 301 H LYS 43 HN LYS 43 5.428 -3.551 -0.475 302 HA LYS 43 HA LYS 43 5.272 -6.405 -1.222 303 1HB LYS 43 HBS LYS 43 5.499 -5.004 1.223 304 2HB LYS 43 HBR LYS 43 3.861 -5.715 1.198 305 1HG LYS 43 HGR LYS 43 4.746 -7.668 1.823 306 2HG LYS 43 HGS LYS 43 5.623 -7.732 0.267 307 1HD LYS 43 HDS LYS 43 7.527 -7.621 1.340 308 2HD LYS 43 HDR LYS 43 7.112 -5.997 1.814 309 1HE LYS 43 HES LYS 43 6.414 -8.473 3.389 310 2HE LYS 43 HER LYS 43 7.773 -7.359 3.714 311 1HZ LYS 43 HZA LYS 43 5.079 -6.284 3.538 312 2HZ LYS 43 HZB LYS 43 5.520 -7.066 4.903 313 3HZ LYS 43 HZC LYS 43 6.356 -5.753 4.408 314 H SER 44 HN SER 44 3.331 -7.507 -1.390 315 HA SER 44 HA SER 44 0.875 -6.046 -2.034 316 1HB SER 44 HBS SER 44 1.652 -8.424 -2.849 317 2HB SER 44 HBR SER 44 0.917 -8.954 -1.309 318 HG SER 44 HG SER 44 -0.367 -8.942 -3.361 319 H LEU 45 HN LEU 45 -0.833 -5.746 -0.707 320 HA LEU 45 HA LEU 45 0.060 -5.456 2.092 321 1HB LEU 45 HBS LEU 45 -1.199 -3.877 0.055 322 2HB LEU 45 HBR LEU 45 -2.293 -3.990 1.458 323 HG LEU 45 HG LEU 45 0.423 -2.700 1.256 324 1HD1 LEU 45 HMD LEU 45 -2.283 -1.868 1.240 325 2HD1 LEU 45 HMD LEU 45 -1.583 -1.352 2.796 326 3HD1 LEU 45 HMD LEU 45 -0.810 -0.864 1.266 327 1HD2 LEU 45 HMD LEU 45 -0.621 -4.184 3.516 328 2HD2 LEU 45 HMD LEU 45 0.926 -3.324 3.332 329 3HD2 LEU 45 HMD LEU 45 -0.522 -2.445 3.893 330 H GLU 46 HN GLU 46 -2.294 -4.795 3.267 331 HA GLU 46 HA GLU 46 -3.799 -7.367 3.400 332 1HB GLU 46 HBR GLU 46 -2.694 -6.100 5.863 333 2HB GLU 46 HBS GLU 46 -3.223 -7.667 5.578 334 1HG GLU 46 HGS GLU 46 -1.359 -8.373 4.379 335 2HG GLU 46 HGR GLU 46 -0.706 -6.727 4.159 336 H SER 47 HN SER 47 -4.990 -6.806 5.869 337 HA SER 47 HA SER 47 -7.164 -5.231 4.791 338 1HB SER 47 HBR SER 47 -8.445 -5.995 6.632 339 2HB SER 47 HBS SER 47 -7.444 -7.363 6.065 340 HG SER 47 HG SER 47 -6.159 -7.342 7.732 341 H THR 48 HN THR 48 -4.462 -4.631 6.809 342 HA THR 48 HA THR 48 -5.399 -2.328 8.239 343 HB THR 48 HB THR 48 -2.937 -1.681 8.271 344 HG1 THR 48 HG1 THR 48 -2.219 -2.264 6.695 345 1HG2 THR 48 HMG THR 48 -3.523 -4.543 9.075 346 2HG2 THR 48 HMG THR 48 -2.118 -3.584 9.607 347 3HG2 THR 48 HMG THR 48 -3.765 -3.085 10.070 348 H THR 49 HN THR 49 -5.349 -0.191 7.719 349 HA THR 49 HA THR 49 -6.258 0.372 5.122 350 HB THR 49 HB THR 49 -5.644 2.888 6.070 351 HG1 THR 49 HG1 THR 49 -5.676 2.927 7.997 352 1HG2 THR 49 HMG THR 49 -7.929 1.777 5.577 353 2HG2 THR 49 HMG THR 49 -7.960 1.435 7.326 354 3HG2 THR 49 HMG THR 49 -7.857 3.118 6.750 355 H LEU 50 HN LEU 50 -5.173 2.753 4.338 356 HA LEU 50 HA LEU 50 -2.293 2.343 3.815 357 1HB LEU 50 HBR LEU 50 -2.972 2.491 1.317 358 2HB LEU 50 HBS LEU 50 -3.084 0.935 2.189 359 HG LEU 50 HG LEU 50 -5.609 1.902 2.508 360 1HD1 LEU 50 HMD LEU 50 -4.521 2.883 -0.141 361 2HD1 LEU 50 HMD LEU 50 -6.251 2.568 0.139 362 3HD1 LEU 50 HMD LEU 50 -5.404 3.803 1.103 363 1HD2 LEU 50 HMD LEU 50 -4.445 0.270 0.227 364 2HD2 LEU 50 HMD LEU 50 -4.930 -0.337 1.830 365 3HD2 LEU 50 HMD LEU 50 -6.160 0.298 0.708 366 H ALA 51 HN ALA 51 -1.974 4.037 1.737 367 HA ALA 51 HA ALA 51 -3.043 6.669 2.540 368 1HB ALA 51 HMB ALA 51 -1.047 5.784 4.021 369 2HB ALA 51 HMB ALA 51 -0.077 6.312 2.622 370 3HB ALA 51 HMB ALA 51 -1.126 7.478 3.471 371 H ASP 52 HN ASP 52 -3.808 6.531 0.356 372 HA ASP 52 HA ASP 52 -1.876 6.540 -1.822 373 1HB ASP 52 HBS ASP 52 -3.766 7.021 -3.264 374 2HB ASP 52 HBR ASP 52 -4.035 5.588 -2.229 375 H LYS 53 HN LYS 53 -1.536 8.313 -3.233 376 HA LYS 53 HA LYS 53 -2.601 10.859 -2.921 377 1HB LYS 53 HBR LYS 53 -1.376 10.938 -0.771 378 2HB LYS 53 HBS LYS 53 0.155 10.693 -1.659 379 1HG LYS 53 HGR LYS 53 -1.080 12.868 -2.937 380 2HG LYS 53 HGS LYS 53 -1.358 13.139 -1.193 381 1HD LYS 53 HDS LYS 53 1.172 12.553 -0.979 382 2HD LYS 53 HDR LYS 53 1.221 12.902 -2.685 383 1HE LYS 53 HES LYS 53 -0.210 14.987 -1.298 384 2HE LYS 53 HER LYS 53 1.410 14.716 -0.595 385 1HZ LYS 53 HZC LYS 53 1.181 14.844 -3.479 386 2HZ LYS 53 HZA LYS 53 1.053 16.246 -2.652 387 3HZ LYS 53 HZB LYS 53 2.400 15.332 -2.506 388 H ASP 54 HN ASP 54 -2.059 12.118 -4.613 389 HA ASP 54 HA ASP 54 -1.308 12.605 -6.699 390 1HB ASP 54 HBR ASP 54 0.550 13.301 -5.256 391 2HB ASP 54 HBS ASP 54 1.343 11.727 -5.556 392 H GLY 55 HN GLY 55 -2.140 9.774 -6.053 393 1HA GLY 55 HAR GLY 55 -2.786 8.159 -7.600 394 2HA GLY 55 HAS GLY 55 -1.649 8.858 -8.781 395 H GLU 56 HN GLU 56 -0.383 8.263 -5.632 396 HA GLU 56 HA GLU 56 0.317 5.461 -6.237 397 1HB GLU 56 HBS GLU 56 2.256 7.473 -5.184 398 2HB GLU 56 HBR GLU 56 2.612 5.852 -5.433 399 1HG GLU 56 HGS GLU 56 1.644 7.612 -7.691 400 2HG GLU 56 HGR GLU 56 3.366 7.721 -7.233 401 H ILE 57 HN ILE 57 1.498 4.634 -4.109 402 HA ILE 57 HA ILE 57 -0.131 5.419 -1.767 403 HB ILE 57 HB ILE 57 -1.292 3.252 -1.757 404 1HG1 ILE 57 HG1 ILE 57 -0.033 2.701 -4.470 405 2HG1 ILE 57 HG1 ILE 57 0.565 2.025 -2.928 406 1HG2 ILE 57 HMG ILE 57 -2.170 5.275 -3.072 407 2HG2 ILE 57 HMG ILE 57 -1.736 4.338 -4.525 408 3HG2 ILE 57 HMG ILE 57 -2.918 3.682 -3.362 409 1HD1 ILE 57 HMD ILE 57 -2.313 1.603 -3.525 410 2HD1 ILE 57 HMD ILE 57 -1.145 0.736 -4.558 411 3HD1 ILE 57 HMD ILE 57 -1.109 0.510 -2.789 412 OH TYR 58 OH TYR 58 2.326 9.014 3.572 413 H TYR 58 HN TYR 58 0.683 4.755 0.122 414 HA TYR 58 HA TYR 58 2.416 2.405 0.115 415 1HB TYR 58 HBS TYR 58 3.910 3.331 1.881 416 2HB TYR 58 HBR TYR 58 4.095 4.141 0.300 417 HD1 TYR 58 HD2 TYR 58 2.853 6.369 -0.015 418 HD2 TYR 58 HD1 TYR 58 3.367 4.604 3.820 419 HE1 TYR 58 HE2 TYR 58 2.323 8.522 1.037 420 HE2 TYR 58 HE1 TYR 58 2.831 6.752 4.887 421 HH TYR 58 HH TYR 58 3.207 9.588 3.289 422 H CYS 59 HN CYS 59 2.679 1.749 2.574 423 HA CYS 59 HA CYS 59 -0.190 1.345 2.995 424 1HB CYS 59 HBS CYS 59 0.201 -0.873 3.401 425 2HB CYS 59 HBR CYS 59 1.208 -0.404 2.010 426 H LYS 60 HN LYS 60 -1.088 0.623 4.974 427 HA LYS 60 HA LYS 60 -0.135 2.188 7.301 428 1HB LYS 60 HBR LYS 60 -2.636 1.798 6.628 429 2HB LYS 60 HBS LYS 60 -2.386 0.188 7.359 430 1HG LYS 60 HGR LYS 60 -2.942 1.133 9.311 431 2HG LYS 60 HGS LYS 60 -1.348 1.942 9.259 432 1HD LYS 60 HDS LYS 60 -3.692 3.181 7.871 433 2HD LYS 60 HDR LYS 60 -3.576 3.273 9.607 434 1HE LYS 60 HES LYS 60 -2.061 4.879 9.536 435 2HE LYS 60 HER LYS 60 -1.046 3.934 8.410 436 1HZ LYS 60 HZB LYS 60 -3.383 5.055 7.221 437 2HZ LYS 60 HZC LYS 60 -2.342 6.181 7.784 438 3HZ LYS 60 HZA LYS 60 -1.835 5.070 6.700 439 H GLY 61 HN GLY 61 0.151 -0.875 5.777 440 1HA GLY 61 HAR GLY 61 1.287 -2.405 7.892 441 2HA GLY 61 HAS GLY 61 1.674 -2.535 6.155 442 H CYS 62 HN CYS 62 2.247 0.570 6.517 443 HA CYS 62 HA CYS 62 5.083 0.126 7.168 444 1HB CYS 62 HBS CYS 62 3.531 1.461 5.072 445 2HB CYS 62 HBR CYS 62 4.838 2.483 5.732 446 OH TYR 63 OH TYR 63 1.256 9.217 11.907 447 H TYR 63 HN TYR 63 2.605 2.691 7.308 448 HA TYR 63 HA TYR 63 3.755 4.254 9.367 449 1HB TYR 63 HBS TYR 63 1.625 4.631 7.888 450 2HB TYR 63 HBR TYR 63 0.783 3.768 9.207 451 HD1 TYR 63 HD1 TYR 63 3.604 6.240 9.414 452 HD2 TYR 63 HD2 TYR 63 -0.458 5.378 10.335 453 HE1 TYR 63 HE1 TYR 63 3.465 8.317 10.719 454 HE2 TYR 63 HE2 TYR 63 -0.618 7.462 11.619 455 HH TYR 63 HH TYR 63 1.852 9.918 11.327 456 H ALA 64 HN ALA 64 2.522 1.055 9.387 457 HA ALA 64 HA ALA 64 2.423 1.009 12.331 458 1HB ALA 64 HMB ALA 64 1.838 -1.061 10.200 459 2HB ALA 64 HMB ALA 64 1.737 -1.356 11.955 460 3HB ALA 64 HMB ALA 64 0.671 -0.148 11.192 461 H LYS 65 HN LYS 65 4.170 -0.621 9.662 462 HA LYS 65 HA LYS 65 5.999 -1.836 11.535 463 1HB LYS 65 HBS LYS 65 5.099 -2.853 9.381 464 2HB LYS 65 HBR LYS 65 6.253 -1.796 8.519 465 1HG LYS 65 HGR LYS 65 7.678 -3.532 8.711 466 2HG LYS 65 HGS LYS 65 7.872 -2.983 10.400 467 1HD LYS 65 HDS LYS 65 5.690 -4.906 9.679 468 2HD LYS 65 HDR LYS 65 7.334 -5.466 9.824 469 1HE LYS 65 HES LYS 65 7.453 -5.115 12.071 470 2HE LYS 65 HER LYS 65 6.259 -3.787 12.020 471 1HZ LYS 65 HZA LYS 65 4.592 -5.508 11.531 472 2HZ LYS 65 HZB LYS 65 5.713 -6.664 11.803 473 3HZ LYS 65 HZC LYS 65 5.265 -5.662 13.011 474 H ASN 66 HN ASN 66 5.944 1.208 10.952 475 HA ASN 66 HA ASN 66 8.895 1.419 10.755 476 1HB ASN 66 HBR ASN 66 6.844 3.619 10.498 477 2HB ASN 66 HBS ASN 66 8.620 3.814 10.457 478 1HD2 ASN 66 HD2 ASN 66 8.587 1.639 7.340 479 2HD2 ASN 66 HD2 ASN 66 9.104 1.353 8.968 480 H PHE 67 HN PHE 67 6.134 1.573 12.805 481 HA PHE 67 HA PHE 67 5.929 1.698 15.073 482 1HB PHE 67 HBS PHE 67 8.241 0.254 14.762 483 2HB PHE 67 HBR PHE 67 8.823 1.645 15.721 484 HD1 PHE 67 HD1 PHE 67 6.817 2.356 17.448 485 HD2 PHE 67 HD2 PHE 67 7.876 -1.595 16.251 486 HE1 PHE 67 HE1 PHE 67 5.807 1.483 19.506 487 HE2 PHE 67 HE2 PHE 67 6.872 -2.498 18.323 488 HZ PHE 67 HZ PHE 67 5.783 -0.947 19.921 489 H GLY 68 HN GLY 68 9.168 3.163 14.800 490 1HA GLY 68 HAR GLY 68 8.163 5.851 15.421 491 2HA GLY 68 HAS GLY 68 9.043 5.037 16.745 492 HA PRO 69 HA PRO 69 11.647 5.782 12.663 493 1HB PRO 69 HBS PRO 69 11.318 8.439 12.068 494 2HB PRO 69 HBR PRO 69 10.913 7.164 11.118 495 1HG PRO 69 HGS PRO 69 9.258 8.799 12.630 496 2HG PRO 69 HGR PRO 69 8.821 7.716 11.439 497 1HD PRO 69 HDS PRO 69 8.387 7.347 14.044 498 2HD PRO 69 HDR PRO 69 8.385 6.140 12.913 499 H LYS 70 HN LYS 70 11.246 8.291 14.997 500 HA LYS 70 HA LYS 70 12.706 9.161 16.532 501 1HB LYS 70 HBS LYS 70 13.650 6.432 15.994 502 2HB LYS 70 HBR LYS 70 14.935 7.536 16.560 503 1HG LYS 70 HGR LYS 70 12.601 7.942 18.184 504 2HG LYS 70 HGS LYS 70 12.936 6.189 18.095 505 1HD LYS 70 HDS LYS 70 14.565 6.376 19.542 506 2HD LYS 70 HDR LYS 70 15.411 7.441 18.452 507 1HE LYS 70 HES LYS 70 15.294 8.886 20.156 508 2HE LYS 70 HER LYS 70 13.673 9.200 19.474 509 1HZ LYS 70 HZA LYS 70 13.953 7.061 21.408 510 2HZ LYS 70 HZB LYS 70 14.003 8.596 21.963 511 3HZ LYS 70 HZC LYS 70 12.695 8.068 21.140 512 H GLY 71 HN GLY 71 15.081 9.816 16.859 513 1HA GLY 71 HAR GLY 71 17.226 9.853 15.460 514 2HA GLY 71 HAS GLY 71 16.242 10.749 14.272 515 H PHE 72 HN PHE 72 18.572 11.251 16.357 516 HA PHE 72 HA PHE 72 17.997 14.061 16.434 517 1HB PHE 72 HBS PHE 72 16.905 13.236 18.617 518 2HB PHE 72 HBR PHE 72 18.568 12.891 19.177 519 HD1 PHE 72 HD2 PHE 72 16.999 15.808 17.308 520 HD2 PHE 72 HD1 PHE 72 19.237 14.398 20.649 521 HE1 PHE 72 HE2 PHE 72 17.376 18.143 18.034 522 HE2 PHE 72 HE1 PHE 72 19.628 16.704 21.388 523 HZ PHE 72 HZ PHE 72 18.750 18.581 20.050 524 H GLY 73 HN GLY 73 19.828 15.276 16.593 525 1HA GLY 73 HAS GLY 73 22.173 15.446 17.543 526 2HA GLY 73 HAR GLY 73 22.402 13.791 16.917 527 H PHE 74 HN PHE 74 20.503 14.658 14.627 528 HA PHE 74 HA PHE 74 22.703 15.786 12.971 529 1HB PHE 74 HBR PHE 74 21.772 13.278 12.703 530 2HB PHE 74 HBS PHE 74 20.559 14.125 11.698 531 HD1 PHE 74 HD2 PHE 74 24.209 13.347 11.988 532 HD2 PHE 74 HD1 PHE 74 21.110 15.179 9.708 533 HE1 PHE 74 HE2 PHE 74 25.716 13.444 10.028 534 HE2 PHE 74 HE1 PHE 74 22.585 15.284 7.750 535 HZ PHE 74 HZ PHE 74 24.868 14.361 7.889 536 H GLY 75 HN GLY 75 22.333 17.722 12.242 537 1HA GLY 75 HAS GLY 75 19.587 18.577 11.481 538 2HA GLY 75 HAR GLY 75 20.459 19.451 12.768 539 H GLN 76 HN GLN 76 21.339 18.079 9.568 540 HA GLN 76 HA GLN 76 22.093 19.029 7.650 541 1HB GLN 76 HBR GLN 76 20.680 21.334 8.945 542 2HB GLN 76 HBS GLN 76 21.653 21.595 7.470 543 1HG GLN 76 HGS GLN 76 20.290 20.195 6.180 544 2HG GLN 76 HGR GLN 76 19.554 19.437 7.620 545 1HE2 GLN 76 HE2 GLN 76 17.645 22.340 5.772 546 2HE2 GLN 76 HE2 GLN 76 18.799 21.232 5.107 547 H GLY 77 HN GLY 77 24.071 19.357 7.020 548 1HA GLY 77 HAS GLY 77 26.157 20.288 6.764 549 2HA GLY 77 HAR GLY 77 25.539 21.685 7.685 550 H ALA 78 HN ALA 78 28.162 20.278 7.729 551 HA ALA 78 HA ALA 78 28.673 20.787 10.421 552 1HB ALA 78 HMB ALA 78 27.962 17.980 9.860 553 2HB ALA 78 HMB ALA 78 29.484 18.214 10.759 554 3HB ALA 78 HMB ALA 78 27.963 18.896 11.389 555 H GLY 79 HN GLY 79 30.749 21.268 10.610 556 1HA GLY 79 HAS GLY 79 33.009 20.131 9.789 557 2HA GLY 79 HAR GLY 79 32.503 20.895 8.258 558 H ALA 80 HN ALA 80 31.201 23.161 9.543 559 HA ALA 80 HA ALA 80 33.562 24.817 9.530 560 1HB ALA 80 HMB ALA 80 31.489 25.409 8.358 561 2HB ALA 80 HMB ALA 80 30.647 25.547 9.922 562 3HB ALA 80 HMB ALA 80 31.982 26.660 9.528 563 H LEU 81 HN LEU 81 34.401 26.087 11.100 564 HA LEU 81 HA LEU 81 35.199 26.495 13.199 565 1HB LEU 81 HBR LEU 81 32.254 26.131 13.820 566 2HB LEU 81 HBS LEU 81 33.471 26.690 15.004 567 HG LEU 81 HG LEU 81 33.839 28.449 12.940 568 1HD1 LEU 81 HMD LEU 81 30.981 27.518 12.981 569 2HD1 LEU 81 HMD LEU 81 31.354 29.232 12.669 570 3HD1 LEU 81 HMD LEU 81 32.012 27.968 11.599 571 1HD2 LEU 81 HMD LEU 81 32.714 28.333 15.611 572 2HD2 LEU 81 HMD LEU 81 33.669 29.620 14.832 573 3HD2 LEU 81 HMD LEU 81 31.900 29.576 14.627 574 H ILE 82 HN ILE 82 34.757 23.696 12.019 575 HA ILE 82 HA ILE 82 35.368 22.227 14.539 576 HB ILE 82 HB ILE 82 34.584 21.114 11.800 577 1HG1 ILE 82 HG1 ILE 82 32.788 22.334 13.056 578 2HG1 ILE 82 HG1 ILE 82 32.433 20.619 12.702 579 1HG2 ILE 82 HMG ILE 82 35.557 19.832 14.294 580 2HG2 ILE 82 HMG ILE 82 34.210 19.037 13.438 581 3HG2 ILE 82 HMG ILE 82 35.747 19.345 12.589 582 1HD1 ILE 82 HMD ILE 82 33.661 20.677 15.248 583 2HD1 ILE 82 HMD ILE 82 32.460 21.996 15.227 584 3HD1 ILE 82 HMD ILE 82 31.957 20.326 14.852 585 H HIS 83 HN HIS 83 37.418 23.287 14.584 586 HA HIS 83 HA HIS 83 39.138 23.504 12.403 587 1HB HIS 83 HBR HIS 83 39.260 24.458 14.944 588 2HB HIS 83 HBS HIS 83 40.481 23.156 15.044 589 HD1 HIS 83 HD1 HIS 83 40.495 24.400 11.631 590 HD2 HIS 83 HD2 HIS 83 42.116 25.644 15.259 591 HE1 HIS 83 HE1 HIS 83 42.427 25.893 11.066 592 HE2 HIS 83 HE2 HIS 83 43.430 26.624 13.258 593 H SER 84 HN SER 84 40.257 22.123 11.279 594 HA SER 84 HA SER 84 42.061 20.321 12.408 595 1HB SER 84 HBS SER 84 39.802 19.090 12.796 596 2HB SER 84 HBR SER 84 39.926 18.696 11.057 597 HG SER 84 HG SER 84 40.974 17.058 11.763 598 H GLN 85 HN GLN 85 43.592 19.871 10.979 599 HA GLN 85 HA GLN 85 43.347 21.249 8.453 600 1HB GLN 85 HBR GLN 85 45.633 19.938 9.905 601 2HB GLN 85 HBS GLN 85 45.785 20.467 8.206 602 1HG GLN 85 HGS GLN 85 44.624 22.494 9.984 603 2HG GLN 85 HGR GLN 85 46.281 22.005 10.433 604 1HE2 GLN 85 HE2 GLN 85 47.239 24.593 8.283 605 2HE2 GLN 85 HE2 GLN 85 47.011 24.087 9.923 Start of MODEL 15 Raw file had 605 H/Q atoms Start of MODEL 15 1 1H MET 1 HNB MET 1 -15.968 -0.112 -22.645 2 2H MET 1 HN MET 1 -15.284 -1.355 -23.454 3 3H MET 1 HNC MET 1 -16.890 -1.359 -23.157 4 HA MET 1 HA MET 1 -16.354 -2.716 -21.528 5 1HB MET 1 HBR MET 1 -13.943 -2.592 -22.355 6 2HB MET 1 HBS MET 1 -13.708 -1.291 -21.161 7 1HG MET 1 HGS MET 1 -13.030 -3.220 -19.979 8 2HG MET 1 HGR MET 1 -14.702 -2.949 -19.436 9 1HE MET 1 HME MET 1 -15.510 -4.946 -18.759 10 2HE MET 1 HME MET 1 -15.635 -6.507 -19.609 11 3HE MET 1 HME MET 1 -14.083 -6.003 -18.895 12 H ALA 2 HN ALA 2 -17.729 -0.214 -21.496 13 HA ALA 2 HA ALA 2 -17.249 0.657 -18.684 14 1HB ALA 2 HMB ALA 2 -16.467 2.189 -20.584 15 2HB ALA 2 HMB ALA 2 -18.198 2.461 -20.906 16 3HB ALA 2 HMB ALA 2 -17.509 2.889 -19.320 17 H GLN 3 HN GLN 3 -19.583 0.413 -21.370 18 HA GLN 3 HA GLN 3 -21.763 -0.213 -21.399 19 1HB GLN 3 HBR GLN 3 -20.639 -1.688 -19.355 20 2HB GLN 3 HBS GLN 3 -22.069 -0.940 -18.589 21 1HG GLN 3 HGS GLN 3 -22.514 -3.174 -19.573 22 2HG GLN 3 HGR GLN 3 -23.525 -1.870 -20.256 23 1HE2 GLN 3 HE2 GLN 3 -22.523 -2.306 -23.524 24 2HE2 GLN 3 HE2 GLN 3 -23.557 -1.538 -22.369 25 H LYS 4 HN LYS 4 -21.620 0.796 -17.983 26 HA LYS 4 HA LYS 4 -23.145 3.244 -18.713 27 1HB LYS 4 HBR LYS 4 -23.622 1.429 -16.332 28 2HB LYS 4 HBS LYS 4 -24.219 3.109 -16.449 29 1HG LYS 4 HGR LYS 4 -25.978 2.476 -17.681 30 2HG LYS 4 HGS LYS 4 -24.932 1.581 -18.821 31 1HD LYS 4 HDS LYS 4 -26.245 -0.101 -18.057 32 2HD LYS 4 HDR LYS 4 -24.843 -0.228 -17.030 33 1HE LYS 4 HES LYS 4 -26.649 1.552 -15.752 34 2HE LYS 4 HER LYS 4 -27.548 0.103 -16.285 35 1HZ LYS 4 HZB LYS 4 -25.026 -0.021 -14.787 36 2HZ LYS 4 HZC LYS 4 -26.496 -0.063 -14.074 37 3HZ LYS 4 HZA LYS 4 -26.055 -1.250 -15.105 38 H VAL 5 HN VAL 5 -21.968 1.999 -15.598 39 HA VAL 5 HA VAL 5 -19.646 3.771 -15.542 40 HB VAL 5 HB VAL 5 -20.686 4.924 -13.473 41 1HG1 VAL 5 HMG VAL 5 -20.340 5.697 -16.089 42 2HG1 VAL 5 HMG VAL 5 -22.044 6.109 -15.783 43 3HG1 VAL 5 HMG VAL 5 -20.767 6.765 -14.731 44 1HG2 VAL 5 HMG VAL 5 -23.057 3.628 -14.678 45 2HG2 VAL 5 HMG VAL 5 -22.737 4.132 -13.001 46 3HG2 VAL 5 HMG VAL 5 -23.246 5.335 -14.209 47 H GLY 6 HN GLY 6 -18.790 1.617 -15.260 48 1HA GLY 6 HAR GLY 6 -17.647 0.155 -13.870 49 2HA GLY 6 HAS GLY 6 -18.220 1.083 -12.458 50 H GLY 7 HN GLY 7 -20.651 0.889 -12.059 51 1HA GLY 7 HAR GLY 7 -22.450 -0.462 -11.464 52 2HA GLY 7 HAS GLY 7 -21.908 -1.682 -12.645 53 H SER 8 HN SER 8 -20.272 -3.161 -12.068 54 HA SER 8 HA SER 8 -20.078 -3.972 -9.316 55 1HB SER 8 HBR SER 8 -18.052 -4.716 -11.410 56 2HB SER 8 HBS SER 8 -18.691 -5.661 -10.033 57 HG SER 8 HG SER 8 -19.479 -5.445 -12.662 58 H ASP 9 HN ASP 9 -17.417 -4.449 -8.917 59 HA ASP 9 HA ASP 9 -16.000 -1.919 -9.331 60 1HB ASP 9 HBS ASP 9 -15.762 -3.209 -6.635 61 2HB ASP 9 HBR ASP 9 -15.265 -1.580 -7.177 62 H GLY 10 HN GLY 10 -14.627 -2.623 -10.774 63 1HA GLY 10 HAS GLY 10 -13.588 -5.386 -10.513 64 2HA GLY 10 HAR GLY 10 -13.775 -4.456 -12.025 65 H CYS 11 HN CYS 11 -11.475 -5.603 -11.912 66 HA CYS 11 HA CYS 11 -9.510 -3.819 -10.575 67 1HB CYS 11 HBS CYS 11 -10.146 -6.135 -9.621 68 2HB CYS 11 HBR CYS 11 -9.221 -6.783 -11.005 69 HA PRO 12 HA PRO 12 -7.729 -3.594 -14.685 70 1HB PRO 12 HBR PRO 12 -6.234 -1.481 -13.820 71 2HB PRO 12 HBS PRO 12 -7.510 -1.418 -14.849 72 1HG PRO 12 HGS PRO 12 -7.432 -0.456 -12.330 73 2HG PRO 12 HGR PRO 12 -8.769 -0.514 -13.326 74 1HD PRO 12 HDS PRO 12 -8.140 -2.177 -11.162 75 2HD PRO 12 HDR PRO 12 -9.598 -1.985 -11.920 76 NH1 ARG 13 NH1 ARG 13 -2.819 -0.191 -10.980 77 NH2 ARG 13 NH2 ARG 13 -1.547 -0.569 -9.106 78 H ARG 13 HN ARG 13 -6.657 -4.295 -11.649 79 HA ARG 13 HA ARG 13 -3.843 -4.227 -12.220 80 1HB ARG 13 HBS ARG 13 -5.096 -5.677 -9.888 81 2HB ARG 13 HBR ARG 13 -3.506 -4.869 -9.999 82 1HG ARG 13 HGS ARG 13 -6.233 -3.540 -9.871 83 2HG ARG 13 HGR ARG 13 -4.979 -3.562 -8.599 84 1HD ARG 13 HDS ARG 13 -4.166 -2.553 -11.257 85 2HD ARG 13 HDR ARG 13 -5.320 -1.550 -10.333 86 HE ARG 13 HE ARG 13 -3.332 -2.188 -8.522 87 1HH1 ARG 13 HH1 ARG 13 -3.621 -0.394 -11.543 88 2HH1 ARG 13 HH1 ARG 13 -2.178 0.522 -11.263 89 1HH2 ARG 13 HH2 ARG 13 -1.381 -1.067 -8.255 90 2HH2 ARG 13 HH2 ARG 13 -0.913 0.146 -9.400 91 H CYS 14 HN CYS 14 -6.076 -6.923 -11.429 92 HA CYS 14 HA CYS 14 -4.043 -8.839 -12.431 93 1HB CYS 14 HBR CYS 14 -5.524 -10.575 -11.493 94 2HB CYS 14 HBS CYS 14 -4.859 -9.441 -10.284 95 H GLY 15 HN GLY 15 -7.021 -7.259 -13.186 96 1HA GLY 15 HAS GLY 15 -7.545 -7.006 -15.565 97 2HA GLY 15 HAR GLY 15 -7.026 -8.695 -15.807 98 H GLN 16 HN GLN 16 -8.371 -9.223 -13.058 99 HA GLN 16 HA GLN 16 -11.002 -9.865 -14.069 100 1HB GLN 16 HBR GLN 16 -9.504 -10.381 -11.551 101 2HB GLN 16 HBS GLN 16 -11.289 -10.382 -11.475 102 1HG GLN 16 HGS GLN 16 -9.872 -11.950 -13.608 103 2HG GLN 16 HGR GLN 16 -9.974 -12.595 -11.946 104 1HE2 GLN 16 HE2 GLN 16 -13.222 -13.704 -12.200 105 2HE2 GLN 16 HE2 GLN 16 -11.777 -13.537 -11.260 106 H ALA 17 HN ALA 17 -12.898 -9.401 -12.494 107 HA ALA 17 HA ALA 17 -12.652 -6.766 -11.189 108 1HB ALA 17 HMB ALA 17 -14.702 -7.528 -13.243 109 2HB ALA 17 HMB ALA 17 -15.154 -6.464 -11.886 110 3HB ALA 17 HMB ALA 17 -13.844 -5.986 -12.996 111 H VAL 18 HN VAL 18 -14.827 -6.507 -9.847 112 HA VAL 18 HA VAL 18 -15.090 -9.060 -8.350 113 HB VAL 18 HB VAL 18 -14.923 -6.429 -6.908 114 1HG1 VAL 18 HMG VAL 18 -15.003 -9.284 -6.187 115 2HG1 VAL 18 HMG VAL 18 -13.822 -8.304 -5.283 116 3HG1 VAL 18 HMG VAL 18 -15.542 -7.844 -5.291 117 1HG2 VAL 18 HMG VAL 18 -12.657 -7.940 -8.089 118 2HG2 VAL 18 HMG VAL 18 -12.831 -6.206 -7.730 119 3HG2 VAL 18 HMG VAL 18 -12.468 -7.353 -6.418 120 OH TYR 19 OH TYR 19 -17.469 -13.846 -10.486 121 H TYR 19 HN TYR 19 -16.990 -9.318 -7.165 122 HA TYR 19 HA TYR 19 -19.266 -7.838 -8.232 123 1HB TYR 19 HBS TYR 19 -19.460 -10.020 -6.158 124 2HB TYR 19 HBR TYR 19 -20.593 -9.582 -7.467 125 HD1 TYR 19 HD1 TYR 19 -17.352 -11.280 -6.745 126 HD2 TYR 19 HD2 TYR 19 -20.367 -10.523 -9.647 127 HE1 TYR 19 HE1 TYR 19 -16.425 -13.059 -8.164 128 HE2 TYR 19 HE2 TYR 19 -19.469 -12.316 -11.061 129 HH TYR 19 HH TYR 19 -17.412 -13.391 -11.472 130 H ALA 20 HN ALA 20 -17.556 -6.286 -6.590 131 HA ALA 20 HA ALA 20 -17.553 -4.852 -4.801 132 1HB ALA 20 HMB ALA 20 -20.371 -5.400 -5.185 133 2HB ALA 20 HMB ALA 20 -19.975 -5.232 -3.457 134 3HB ALA 20 HMB ALA 20 -19.558 -3.927 -4.597 135 H ALA 21 HN ALA 21 -15.982 -6.499 -4.177 136 HA ALA 21 HA ALA 21 -16.858 -8.086 -1.833 137 1HB ALA 21 HMB ALA 21 -16.603 -9.384 -4.140 138 2HB ALA 21 HMB ALA 21 -14.883 -9.342 -3.676 139 3HB ALA 21 HMB ALA 21 -16.081 -10.079 -2.584 140 H GLU 22 HN GLU 22 -14.002 -7.239 -3.843 141 HA GLU 22 HA GLU 22 -12.475 -6.840 -1.304 142 1HB GLU 22 HBR GLU 22 -11.112 -7.748 -3.788 143 2HB GLU 22 HBS GLU 22 -10.671 -7.877 -2.175 144 1HG GLU 22 HGS GLU 22 -12.875 -9.492 -3.424 145 2HG GLU 22 HGR GLU 22 -11.269 -10.151 -3.013 146 H LYS 23 HN LYS 23 -14.013 -5.023 -3.081 147 HA LYS 23 HA LYS 23 -12.083 -3.727 -4.808 148 1HB LYS 23 HBS LYS 23 -14.005 -2.145 -5.235 149 2HB LYS 23 HBR LYS 23 -14.284 -3.861 -5.647 150 1HG LYS 23 HGR LYS 23 -16.199 -3.696 -4.493 151 2HG LYS 23 HGS LYS 23 -15.191 -3.650 -3.017 152 1HD LYS 23 HDS LYS 23 -15.044 -1.097 -3.538 153 2HD LYS 23 HDR LYS 23 -16.448 -1.398 -4.524 154 1HE LYS 23 HES LYS 23 -17.047 -0.625 -2.282 155 2HE LYS 23 HER LYS 23 -17.692 -2.248 -2.663 156 1HZ LYS 23 HZA LYS 23 -15.136 -2.302 -1.420 157 2HZ LYS 23 HZB LYS 23 -16.275 -1.609 -0.478 158 3HZ LYS 23 HZC LYS 23 -16.496 -3.124 -1.045 159 H VAL 24 HN VAL 24 -10.621 -2.390 -4.045 160 HA VAL 24 HA VAL 24 -11.436 -0.351 -2.043 161 HB VAL 24 HB VAL 24 -9.007 0.211 -1.979 162 1HG1 VAL 24 HMG VAL 24 -10.148 -1.224 -0.278 163 2HG1 VAL 24 HMG VAL 24 -9.555 -2.651 -1.163 164 3HG1 VAL 24 HMG VAL 24 -8.398 -1.509 -0.438 165 1HG2 VAL 24 HMG VAL 24 -8.802 -1.398 -4.214 166 2HG2 VAL 24 HMG VAL 24 -7.457 -0.760 -3.240 167 3HG2 VAL 24 HMG VAL 24 -8.092 -2.391 -2.919 168 H ILE 25 HN ILE 25 -10.205 1.807 -2.598 169 HA ILE 25 HA ILE 25 -10.169 2.311 -5.520 170 HB ILE 25 HB ILE 25 -11.392 4.433 -5.217 171 1HG1 ILE 25 HG1 ILE 25 -12.713 4.225 -2.765 172 2HG1 ILE 25 HG1 ILE 25 -11.031 3.757 -2.391 173 1HG2 ILE 25 HMG ILE 25 -12.806 1.916 -4.371 174 2HG2 ILE 25 HMG ILE 25 -13.675 3.462 -4.558 175 3HG2 ILE 25 HMG ILE 25 -12.818 2.746 -5.949 176 1HD1 ILE 25 HMD ILE 25 -11.695 6.272 -3.927 177 2HD1 ILE 25 HMD ILE 25 -11.652 6.223 -2.144 178 3HD1 ILE 25 HMD ILE 25 -10.184 5.841 -3.084 179 H GLY 26 HN GLY 26 -9.012 4.247 -6.092 180 1HA GLY 26 HAR GLY 26 -7.479 5.608 -3.990 181 2HA GLY 26 HAS GLY 26 -6.504 4.773 -5.228 182 H ALA 27 HN ALA 27 -8.885 7.306 -4.626 183 HA ALA 27 HA ALA 27 -9.514 9.178 -5.786 184 1HB ALA 27 HMB ALA 27 -6.786 8.865 -6.443 185 2HB ALA 27 HMB ALA 27 -7.647 9.189 -7.969 186 3HB ALA 27 HMB ALA 27 -7.804 10.319 -6.600 187 H GLY 28 HN GLY 28 -8.040 7.334 -8.462 188 1HA GLY 28 HAS GLY 28 -10.736 7.229 -9.755 189 2HA GLY 28 HAR GLY 28 -9.199 7.348 -10.651 190 H LYS 29 HN LYS 29 -8.055 5.506 -8.434 191 HA LYS 29 HA LYS 29 -8.115 3.213 -10.119 192 1HB LYS 29 HBS LYS 29 -6.784 4.011 -7.592 193 2HB LYS 29 HBR LYS 29 -7.023 2.255 -7.827 194 1HG LYS 29 HGR LYS 29 -4.809 3.076 -8.636 195 2HG LYS 29 HGS LYS 29 -5.796 2.315 -9.916 196 1HD LYS 29 HDS LYS 29 -6.461 5.035 -9.970 197 2HD LYS 29 HDR LYS 29 -4.738 4.995 -9.718 198 1HE LYS 29 HES LYS 29 -4.439 4.652 -11.873 199 2HE LYS 29 HER LYS 29 -5.232 3.064 -11.678 200 1HZ LYS 29 HZB LYS 29 -7.351 4.412 -11.899 201 2HZ LYS 29 HZC LYS 29 -6.414 5.596 -12.523 202 3HZ LYS 29 HZA LYS 29 -6.481 4.138 -13.256 203 H SER 30 HN SER 30 -8.642 1.035 -9.497 204 HA SER 30 HA SER 30 -10.236 0.624 -7.106 205 1HB SER 30 HBR SER 30 -12.102 -0.485 -8.161 206 2HB SER 30 HBS SER 30 -11.985 1.205 -8.728 207 HG SER 30 HG SER 30 -10.762 0.456 -10.567 208 CH2 TRP 31 CH2 TRP 31 -3.068 1.331 -6.383 209 H TRP 31 HN TRP 31 -9.560 -1.150 -6.184 210 HA TRP 31 HA TRP 31 -7.890 -2.987 -7.823 211 1HB TRP 31 HBS TRP 31 -7.188 -2.517 -4.979 212 2HB TRP 31 HBR TRP 31 -6.155 -2.843 -6.400 213 HD1 TRP 31 HD1 TRP 31 -8.497 0.193 -5.633 214 HE1 TRP 31 HE1 TRP 31 -7.081 2.336 -5.701 215 HE3 TRP 31 HE3 TRP 31 -3.958 -1.939 -6.488 216 HZ2 TRP 31 HZ2 TRP 31 -4.391 3.007 -6.127 217 HZ3 TRP 31 HZ3 TRP 31 -1.985 -0.490 -6.598 218 HH2 TRP 31 HH2 TRP 31 -2.186 1.935 -6.440 219 H HIS 32 HN ZHI 32 -7.280 -4.974 -6.396 220 HA HIS 32 HA ZHI 32 -9.670 -5.975 -4.938 221 1HB HIS 32 HBS ZHI 32 -7.236 -7.397 -6.054 222 2HB HIS 32 HBR ZHI 32 -8.184 -8.100 -4.713 223 HD2 HIS 32 HD2 ZHI 32 -10.986 -8.478 -5.428 224 HE1 HIS 32 HE1 ZHI 32 -10.080 -8.988 -9.503 225 HE2 HIS 32 HE2 ZHI 32 -11.758 -9.475 -7.688 226 H LYS 33 HN LYS 33 -9.357 -6.832 -2.823 227 HA LYS 33 HA LYS 33 -7.638 -5.508 -1.022 228 1HB LYS 33 HBS LYS 33 -9.328 -7.946 -0.967 229 2HB LYS 33 HBR LYS 33 -7.976 -7.899 0.203 230 1HG LYS 33 HGR LYS 33 -8.832 -6.002 1.297 231 2HG LYS 33 HGS LYS 33 -9.896 -5.576 -0.072 232 1HD LYS 33 HDS LYS 33 -11.568 -6.767 0.710 233 2HD LYS 33 HDR LYS 33 -10.564 -8.183 0.861 234 1HE LYS 33 HES LYS 33 -11.664 -7.391 2.979 235 2HE LYS 33 HER LYS 33 -9.901 -7.673 3.039 236 1HZ LYS 33 HZA LYS 33 -10.572 -5.017 2.312 237 2HZ LYS 33 HZB LYS 33 -11.168 -5.414 3.780 238 3HZ LYS 33 HZC LYS 33 -9.568 -5.553 3.483 239 H SER 34 HN SER 34 -7.291 -8.664 -2.668 240 HA SER 34 HA SER 34 -4.525 -8.862 -1.739 241 1HB SER 34 HBR SER 34 -6.160 -10.794 -1.796 242 2HB SER 34 HBS SER 34 -5.976 -10.772 -3.573 243 HG SER 34 HG SER 34 -3.597 -10.738 -3.136 244 H CYS 35 HN CYS 35 -5.621 -6.894 -3.869 245 HA CYS 35 HA CYS 35 -3.226 -7.287 -5.599 246 1HB CYS 35 HBS CYS 35 -5.939 -6.159 -6.212 247 2HB CYS 35 HBR CYS 35 -4.495 -5.583 -7.093 248 H PHE 36 HN PHE 36 -5.016 -5.265 -3.404 249 HA PHE 36 HA PHE 36 -3.630 -2.867 -3.633 250 1HB PHE 36 HBR PHE 36 -5.526 -3.766 -1.871 251 2HB PHE 36 HBS PHE 36 -4.080 -3.705 -0.821 252 HD1 PHE 36 HD2 PHE 36 -2.624 -1.320 -1.709 253 HD2 PHE 36 HD1 PHE 36 -6.820 -2.017 -1.473 254 HE1 PHE 36 HE2 PHE 36 -2.985 1.068 -1.169 255 HE2 PHE 36 HE1 PHE 36 -7.217 0.375 -1.103 256 HZ PHE 36 HZ PHE 36 -5.301 1.918 -0.921 257 NH1 ARG 37 NH1 ARG 37 2.946 -1.311 -7.902 258 NH2 ARG 37 NH2 ARG 37 1.622 0.503 -7.418 259 H ARG 37 HN ARG 37 -1.602 -2.353 -3.530 260 HA ARG 37 HA ARG 37 0.271 -3.913 -1.875 261 1HB ARG 37 HBR ARG 37 1.861 -4.117 -3.785 262 2HB ARG 37 HBS ARG 37 0.415 -5.163 -3.900 263 1HG ARG 37 HGS ARG 37 0.288 -4.426 -6.012 264 2HG ARG 37 HGR ARG 37 -0.379 -2.933 -5.292 265 1HD ARG 37 HDS ARG 37 2.410 -2.728 -5.089 266 2HD ARG 37 HDR ARG 37 2.072 -3.353 -6.728 267 HE ARG 37 HE ARG 37 0.440 -1.072 -5.910 268 1HH1 ARG 37 HH1 ARG 37 3.196 -2.267 -7.756 269 2HH1 ARG 37 HH1 ARG 37 3.439 -0.762 -8.576 270 1HH2 ARG 37 HH2 ARG 37 0.869 0.918 -6.907 271 2HH2 ARG 37 HH2 ARG 37 2.122 1.041 -8.098 272 H CYS 38 HN CYS 38 1.465 -2.531 -0.818 273 HA CYS 38 HA CYS 38 1.983 0.187 -1.435 274 1HB CYS 38 HBS CYS 38 2.370 -1.056 0.726 275 2HB CYS 38 HBR CYS 38 3.852 -1.714 -0.010 276 H ALA 39 HN ALA 39 2.666 0.785 -3.368 277 HA ALA 39 HA ALA 39 4.976 -0.483 -4.624 278 1HB ALA 39 HMB ALA 39 2.817 1.071 -5.479 279 2HB ALA 39 HMB ALA 39 4.251 2.111 -5.686 280 3HB ALA 39 HMB ALA 39 4.200 0.500 -6.448 281 H LYS 40 HN LYS 40 4.975 1.041 -1.907 282 HA LYS 40 HA LYS 40 7.364 2.695 -2.473 283 1HB LYS 40 HBR LYS 40 5.289 2.990 -0.670 284 2HB LYS 40 HBS LYS 40 6.602 2.306 0.332 285 1HG LYS 40 HGR LYS 40 7.966 4.222 -1.052 286 2HG LYS 40 HGS LYS 40 6.351 4.979 -0.938 287 1HD LYS 40 HDS LYS 40 7.084 5.743 1.011 288 2HD LYS 40 HDR LYS 40 6.570 4.174 1.568 289 1HE LYS 40 HES LYS 40 9.210 3.832 0.637 290 2HE LYS 40 HER LYS 40 9.170 5.325 1.618 291 1HZ LYS 40 HZC LYS 40 7.915 3.904 3.259 292 2HZ LYS 40 HZA LYS 40 8.450 2.608 2.422 293 3HZ LYS 40 HZB LYS 40 9.518 3.629 3.116 294 H CYS 41 HN CYS 41 6.514 0.375 0.119 295 HA CYS 41 HA CYS 41 9.353 -0.358 0.345 296 1HB CYS 41 HBS CYS 41 8.765 -1.633 2.267 297 2HB CYS 41 HBR CYS 41 8.104 0.018 2.380 298 H GLY 42 HN GLY 42 6.371 -1.572 -1.022 299 1HA GLY 42 HAS GLY 42 6.732 -2.767 -3.178 300 2HA GLY 42 HAR GLY 42 8.033 -3.672 -2.360 301 H LYS 43 HN LYS 43 6.216 -3.522 0.148 302 HA LYS 43 HA LYS 43 5.316 -6.209 -0.154 303 1HB LYS 43 HBR LYS 43 5.548 -4.233 1.998 304 2HB LYS 43 HBS LYS 43 4.110 -5.282 2.154 305 1HG LYS 43 HGR LYS 43 7.024 -6.131 1.993 306 2HG LYS 43 HGS LYS 43 5.906 -6.307 3.376 307 1HD LYS 43 HDS LYS 43 5.155 -8.237 2.653 308 2HD LYS 43 HDR LYS 43 4.743 -7.551 1.106 309 1HE LYS 43 HES LYS 43 7.296 -8.893 1.920 310 2HE LYS 43 HER LYS 43 6.183 -9.268 0.574 311 1HZ LYS 43 HZC LYS 43 7.017 -6.717 0.150 312 2HZ LYS 43 HZA LYS 43 8.371 -7.497 0.626 313 3HZ LYS 43 HZB LYS 43 7.518 -8.049 -0.652 314 H SER 44 HN SER 44 3.422 -7.027 -0.687 315 HA SER 44 HA SER 44 1.070 -5.408 -1.271 316 1HB SER 44 HBS SER 44 1.819 -8.264 -1.399 317 2HB SER 44 HBR SER 44 0.109 -7.924 -1.006 318 HG SER 44 HG SER 44 -0.041 -7.934 -3.084 319 H LEU 45 HN LEU 45 -0.710 -5.147 -0.017 320 HA LEU 45 HA LEU 45 -1.280 -6.724 2.206 321 1HB LEU 45 HBR LEU 45 -1.177 -4.833 3.958 322 2HB LEU 45 HBS LEU 45 0.283 -5.784 3.579 323 HG LEU 45 HG LEU 45 1.100 -3.886 2.184 324 1HD1 LEU 45 HMD LEU 45 -1.505 -2.975 2.300 325 2HD1 LEU 45 HMD LEU 45 -0.658 -1.943 3.477 326 3HD1 LEU 45 HMD LEU 45 -0.075 -2.039 1.796 327 1HD2 LEU 45 HMD LEU 45 0.908 -4.207 5.009 328 2HD2 LEU 45 HMD LEU 45 2.167 -3.369 4.069 329 3HD2 LEU 45 HMD LEU 45 0.747 -2.468 4.654 330 H GLU 46 HN GLU 46 -2.962 -5.191 3.671 331 HA GLU 46 HA GLU 46 -5.021 -4.049 2.006 332 1HB GLU 46 HBS GLU 46 -6.314 -5.928 1.651 333 2HB GLU 46 HBR GLU 46 -4.827 -6.199 0.922 334 1HG GLU 46 HGS GLU 46 -6.006 -7.374 3.446 335 2HG GLU 46 HGR GLU 46 -5.473 -8.320 2.030 336 H SER 47 HN SER 47 -7.217 -5.330 3.202 337 HA SER 47 HA SER 47 -8.464 -5.581 5.089 338 1HB SER 47 HBR SER 47 -5.854 -6.406 5.938 339 2HB SER 47 HBS SER 47 -6.632 -5.456 7.237 340 HG SER 47 HG SER 47 -7.137 -7.577 7.535 341 H THR 48 HN THR 48 -5.917 -3.834 6.803 342 HA THR 48 HA THR 48 -7.391 -1.288 6.645 343 HB THR 48 HB THR 48 -7.124 -1.470 9.385 344 HG1 THR 48 HG1 THR 48 -7.244 -3.170 10.003 345 1HG2 THR 48 HMG THR 48 -9.160 -0.796 8.028 346 2HG2 THR 48 HMG THR 48 -9.609 -2.521 8.025 347 3HG2 THR 48 HMG THR 48 -9.473 -1.638 9.567 348 H THR 49 HN THR 49 -4.683 -2.576 6.068 349 HA THR 49 HA THR 49 -2.997 -0.876 7.842 350 HB THR 49 HB THR 49 -1.862 -3.381 6.569 351 HG1 THR 49 HG1 THR 49 -2.732 -4.551 7.682 352 1HG2 THR 49 HMG THR 49 -1.267 -1.660 8.924 353 2HG2 THR 49 HMG THR 49 -0.907 -3.400 9.061 354 3HG2 THR 49 HMG THR 49 -0.168 -2.438 7.757 355 H LEU 50 HN LEU 50 -4.143 0.102 5.510 356 HA LEU 50 HA LEU 50 -1.698 0.554 3.879 357 1HB LEU 50 HBR LEU 50 -3.049 0.301 1.870 358 2HB LEU 50 HBS LEU 50 -3.028 -1.191 2.853 359 HG LEU 50 HG LEU 50 -5.310 -0.479 3.716 360 1HD1 LEU 50 HMD LEU 50 -4.695 1.739 1.932 361 2HD1 LEU 50 HMD LEU 50 -6.210 0.922 1.475 362 3HD1 LEU 50 HMD LEU 50 -6.005 1.561 3.125 363 1HD2 LEU 50 HMD LEU 50 -4.498 -1.482 1.045 364 2HD2 LEU 50 HMD LEU 50 -5.507 -2.239 2.305 365 3HD2 LEU 50 HMD LEU 50 -6.210 -1.016 1.215 366 H ALA 51 HN ALA 51 -2.041 2.417 2.355 367 HA ALA 51 HA ALA 51 -4.079 4.359 3.160 368 1HB ALA 51 HMB ALA 51 -1.114 4.912 3.431 369 2HB ALA 51 HMB ALA 51 -2.373 6.171 3.379 370 3HB ALA 51 HMB ALA 51 -2.365 4.976 4.699 371 H ASP 52 HN ASP 52 -4.939 5.041 1.364 372 HA ASP 52 HA ASP 52 -3.194 5.365 -1.011 373 1HB ASP 52 HBR ASP 52 -5.251 4.875 -2.339 374 2HB ASP 52 HBS ASP 52 -4.561 3.519 -1.403 375 H LYS 53 HN LYS 53 -3.471 7.066 -2.384 376 HA LYS 53 HA LYS 53 -5.658 8.758 -2.489 377 1HB LYS 53 HBS LYS 53 -4.356 9.364 -0.148 378 2HB LYS 53 HBR LYS 53 -3.619 10.517 -1.297 379 1HG LYS 53 HGR LYS 53 -5.388 11.829 -0.827 380 2HG LYS 53 HGS LYS 53 -6.302 10.729 -1.899 381 1HD LYS 53 HDS LYS 53 -6.505 9.338 0.365 382 2HD LYS 53 HDR LYS 53 -6.264 10.916 1.064 383 1HE LYS 53 HES LYS 53 -8.363 11.481 0.706 384 2HE LYS 53 HER LYS 53 -8.171 11.153 -1.040 385 1HZ LYS 53 HZA LYS 53 -8.385 8.717 -0.130 386 2HZ LYS 53 HZB LYS 53 -9.253 9.464 1.034 387 3HZ LYS 53 HZC LYS 53 -9.693 9.611 -0.531 388 H ASP 54 HN ASP 54 -5.322 10.607 -3.878 389 HA ASP 54 HA ASP 54 -4.521 11.533 -5.790 390 1HB ASP 54 HBR ASP 54 -2.445 12.552 -5.586 391 2HB ASP 54 HBS ASP 54 -3.101 12.414 -3.930 392 H GLY 55 HN GLY 55 -4.575 8.524 -5.593 393 1HA GLY 55 HAR GLY 55 -4.721 7.297 -7.598 394 2HA GLY 55 HAS GLY 55 -3.381 8.257 -8.280 395 H GLU 56 HN GLU 56 -1.945 7.856 -5.597 396 HA GLU 56 HA GLU 56 -0.982 5.082 -6.119 397 1HB GLU 56 HBR GLU 56 1.273 5.937 -5.528 398 2HB GLU 56 HBS GLU 56 0.645 6.361 -7.026 399 1HG GLU 56 HGS GLU 56 1.031 8.483 -6.711 400 2HG GLU 56 HGR GLU 56 -0.177 8.538 -5.399 401 H ILE 57 HN ILE 57 0.560 4.575 -4.120 402 HA ILE 57 HA ILE 57 -0.903 5.131 -1.614 403 HB ILE 57 HB ILE 57 -1.699 2.817 -1.441 404 1HG1 ILE 57 HG1 ILE 57 -0.611 2.404 -4.255 405 2HG1 ILE 57 HG1 ILE 57 0.143 1.795 -2.754 406 1HG2 ILE 57 HMG ILE 57 -3.058 4.608 -2.638 407 2HG2 ILE 57 HMG ILE 57 -2.609 3.773 -4.149 408 3HG2 ILE 57 HMG ILE 57 -3.534 2.908 -2.892 409 1HD1 ILE 57 HMD ILE 57 -2.699 1.060 -3.366 410 2HD1 ILE 57 HMD ILE 57 -1.372 0.239 -4.230 411 3HD1 ILE 57 HMD ILE 57 -1.455 0.168 -2.450 412 OH TYR 58 OH TYR 58 2.321 9.497 2.532 413 H TYR 58 HN TYR 58 0.230 4.666 0.162 414 HA TYR 58 HA TYR 58 2.112 2.471 0.016 415 1HB TYR 58 HBS TYR 58 3.765 3.599 1.573 416 2HB TYR 58 HBR TYR 58 3.775 4.186 -0.114 417 HD1 TYR 58 HD1 TYR 58 2.618 5.041 3.339 418 HD2 TYR 58 HD2 TYR 58 3.318 6.452 -0.612 419 HE1 TYR 58 HE1 TYR 58 2.138 7.335 4.079 420 HE2 TYR 58 HE2 TYR 58 2.906 8.755 0.129 421 HH TYR 58 HH TYR 58 1.239 9.615 2.482 422 H CYS 59 HN CYS 59 2.801 2.087 2.513 423 HA CYS 59 HA CYS 59 0.046 1.340 3.174 424 1HB CYS 59 HBR CYS 59 0.730 -0.800 3.532 425 2HB CYS 59 HBS CYS 59 1.500 -0.212 2.041 426 H LYS 60 HN LYS 60 -0.501 0.360 5.208 427 HA LYS 60 HA LYS 60 0.615 1.894 7.507 428 1HB LYS 60 HBS LYS 60 -2.050 1.163 6.889 429 2HB LYS 60 HBR LYS 60 -1.516 0.080 8.205 430 1HG LYS 60 HGR LYS 60 -0.892 2.021 9.570 431 2HG LYS 60 HGS LYS 60 -1.378 3.120 8.247 432 1HD LYS 60 HDS LYS 60 -3.511 3.043 8.792 433 2HD LYS 60 HDR LYS 60 -3.504 1.303 8.867 434 1HE LYS 60 HES LYS 60 -2.279 1.689 11.163 435 2HE LYS 60 HER LYS 60 -3.080 3.280 11.036 436 1HZ LYS 60 HZB LYS 60 -5.160 2.098 10.741 437 2HZ LYS 60 HZC LYS 60 -4.410 0.661 10.932 438 3HZ LYS 60 HZA LYS 60 -4.467 1.723 12.171 439 H GLY 61 HN GLY 61 0.829 -0.986 5.746 440 1HA GLY 61 HAS GLY 61 2.214 -2.662 7.567 441 2HA GLY 61 HAR GLY 61 2.618 -2.434 5.866 442 H CYS 62 HN CYS 62 2.724 0.585 6.470 443 HA CYS 62 HA CYS 62 5.613 0.510 6.890 444 1HB CYS 62 HBS CYS 62 3.696 1.623 5.039 445 2HB CYS 62 HBR CYS 62 4.726 2.919 5.713 446 OH TYR 63 OH TYR 63 2.308 9.082 6.143 447 H TYR 63 HN TYR 63 2.914 2.789 7.335 448 HA TYR 63 HA TYR 63 3.985 4.339 9.416 449 1HB TYR 63 HBR TYR 63 1.165 3.561 8.654 450 2HB TYR 63 HBS TYR 63 1.495 4.541 10.110 451 HD1 TYR 63 HD1 TYR 63 3.015 4.628 6.666 452 HD2 TYR 63 HD2 TYR 63 0.863 6.723 9.678 453 HE1 TYR 63 HE1 TYR 63 3.239 6.706 5.373 454 HE2 TYR 63 HE2 TYR 63 1.061 8.799 8.387 455 HH TYR 63 HH TYR 63 2.503 8.779 5.116 456 H ALA 64 HN ALA 64 2.962 1.040 9.394 457 HA ALA 64 HA ALA 64 3.182 0.820 12.321 458 1HB ALA 64 HMB ALA 64 1.610 -0.576 10.964 459 2HB ALA 64 HMB ALA 64 3.029 -1.382 10.250 460 3HB ALA 64 HMB ALA 64 2.729 -1.495 12.002 461 H LYS 65 HN LYS 65 4.849 -0.737 9.549 462 HA LYS 65 HA LYS 65 6.728 -2.006 11.136 463 1HB LYS 65 HBS LYS 65 6.234 -2.624 8.808 464 2HB LYS 65 HBR LYS 65 7.078 -1.154 8.242 465 1HG LYS 65 HGR LYS 65 9.056 -2.223 9.715 466 2HG LYS 65 HGS LYS 65 8.181 -3.725 9.297 467 1HD LYS 65 HDS LYS 65 9.068 -3.753 7.296 468 2HD LYS 65 HDR LYS 65 8.339 -2.210 6.944 469 1HE LYS 65 HES LYS 65 10.340 -1.301 6.800 470 2HE LYS 65 HER LYS 65 10.558 -1.623 8.544 471 1HZ LYS 65 HZB LYS 65 11.219 -3.492 6.373 472 2HZ LYS 65 HZC LYS 65 12.296 -2.604 7.221 473 3HZ LYS 65 HZA LYS 65 11.431 -3.771 7.968 474 H ASN 66 HN ASN 66 7.055 1.070 9.353 475 HA ASN 66 HA ASN 66 9.706 1.447 10.509 476 1HB ASN 66 HBR ASN 66 10.042 3.157 8.946 477 2HB ASN 66 HBS ASN 66 9.218 1.814 8.100 478 1HD2 ASN 66 HD2 ASN 66 7.281 5.414 8.730 479 2HD2 ASN 66 HD2 ASN 66 8.547 4.908 9.798 480 H PHE 67 HN PHE 67 7.364 1.507 12.234 481 HA PHE 67 HA PHE 67 8.114 4.071 13.521 482 1HB PHE 67 HBR PHE 67 5.351 3.059 13.089 483 2HB PHE 67 HBS PHE 67 5.736 3.560 14.761 484 HD1 PHE 67 HD1 PHE 67 6.363 5.764 15.285 485 HD2 PHE 67 HD2 PHE 67 5.329 4.787 11.269 486 HE1 PHE 67 HE1 PHE 67 6.070 8.152 14.802 487 HE2 PHE 67 HE2 PHE 67 5.031 7.188 10.755 488 HZ PHE 67 HZ PHE 67 5.346 8.864 12.555 489 H GLY 68 HN GLY 68 9.779 2.891 14.503 490 1HA GLY 68 HAS GLY 68 9.773 2.029 16.973 491 2HA GLY 68 HAR GLY 68 9.062 0.574 16.221 492 HA PRO 69 HA PRO 69 12.793 -1.219 15.446 493 1HB PRO 69 HBR PRO 69 12.502 -1.918 12.793 494 2HB PRO 69 HBS PRO 69 12.304 -2.884 14.105 495 1HG PRO 69 HGS PRO 69 10.352 -1.752 12.519 496 2HG PRO 69 HGR PRO 69 10.169 -2.917 13.699 497 1HD PRO 69 HDS PRO 69 9.349 -0.385 13.927 498 2HD PRO 69 HDR PRO 69 9.565 -1.423 15.196 499 H LYS 70 HN LYS 70 14.737 -1.555 13.877 500 HA LYS 70 HA LYS 70 15.484 1.169 12.915 501 1HB LYS 70 HBS LYS 70 17.005 0.259 14.623 502 2HB LYS 70 HBR LYS 70 17.278 -1.182 13.603 503 1HG LYS 70 HGR LYS 70 18.268 0.238 11.853 504 2HG LYS 70 HGS LYS 70 17.983 1.686 12.861 505 1HD LYS 70 HDS LYS 70 19.720 1.297 14.203 506 2HD LYS 70 HDR LYS 70 19.444 -0.423 14.236 507 1HE LYS 70 HES LYS 70 20.295 0.084 11.625 508 2HE LYS 70 HER LYS 70 21.324 1.089 12.683 509 1HZ LYS 70 HZB LYS 70 21.651 -0.964 14.008 510 2HZ LYS 70 HZC LYS 70 20.929 -1.815 12.814 511 3HZ LYS 70 HZA LYS 70 22.316 -1.007 12.516 512 H GLY 71 HN GLY 71 16.829 1.176 10.967 513 1HA GLY 71 HAS GLY 71 16.626 -1.234 9.254 514 2HA GLY 71 HAR GLY 71 16.072 0.323 8.584 515 H PHE 72 HN PHE 72 17.954 -0.621 7.143 516 HA PHE 72 HA PHE 72 20.597 -0.612 8.091 517 1HB PHE 72 HBR PHE 72 20.032 0.011 5.187 518 2HB PHE 72 HBS PHE 72 21.324 -0.988 5.915 519 HD1 PHE 72 HD1 PHE 72 20.344 -2.934 7.405 520 HD2 PHE 72 HD2 PHE 72 18.323 -1.230 4.062 521 HE1 PHE 72 HE1 PHE 72 19.104 -5.031 7.113 522 HE2 PHE 72 HE2 PHE 72 17.058 -3.332 3.749 523 HZ PHE 72 HZ PHE 72 17.505 -5.254 5.250 524 H GLY 73 HN GLY 73 19.447 1.664 5.592 525 1HA GLY 73 HAR GLY 73 19.834 4.178 6.281 526 2HA GLY 73 HAS GLY 73 21.491 3.582 6.561 527 H PHE 74 HN PHE 74 22.799 3.974 4.932 528 HA PHE 74 HA PHE 74 21.699 4.008 2.177 529 1HB PHE 74 HBR PHE 74 24.401 5.165 2.835 530 2HB PHE 74 HBS PHE 74 23.212 5.645 1.589 531 HD1 PHE 74 HD2 PHE 74 20.754 5.932 3.403 532 HD2 PHE 74 HD1 PHE 74 24.808 7.183 3.803 533 HE1 PHE 74 HE2 PHE 74 20.040 7.734 4.939 534 HE2 PHE 74 HE1 PHE 74 24.126 8.977 5.332 535 HZ PHE 74 HZ PHE 74 21.750 9.217 5.950 536 H GLY 75 HN GLY 75 24.297 2.736 4.210 537 1HA GLY 75 HAR GLY 75 25.025 0.390 3.132 538 2HA GLY 75 HAS GLY 75 25.632 1.512 1.887 539 H GLN 76 HN GLN 76 27.615 0.266 2.774 540 HA GLN 76 HA GLN 76 28.698 1.641 5.177 541 1HB GLN 76 HBR GLN 76 28.140 -0.826 5.369 542 2HB GLN 76 HBS GLN 76 29.496 -1.116 4.242 543 1HG GLN 76 HGS GLN 76 30.970 0.136 5.851 544 2HG GLN 76 HGR GLN 76 29.602 0.131 6.999 545 1HE2 GLN 76 HE2 GLN 76 29.996 -3.144 8.058 546 2HE2 GLN 76 HE2 GLN 76 29.085 -1.672 8.113 547 H GLY 77 HN GLY 77 30.064 3.131 4.581 548 1HA GLY 77 HAS GLY 77 32.210 3.843 4.069 549 2HA GLY 77 HAR GLY 77 32.530 2.259 3.314 550 H ALA 78 HN ALA 78 33.475 4.511 2.124 551 HA ALA 78 HA ALA 78 31.509 5.530 0.206 552 1HB ALA 78 HMB ALA 78 33.533 6.686 1.613 553 2HB ALA 78 HMB ALA 78 34.308 6.431 0.030 554 3HB ALA 78 HMB ALA 78 32.793 7.361 0.140 555 H GLY 79 HN GLY 79 34.900 4.387 -0.064 556 1HA GLY 79 HAR GLY 79 34.743 2.541 -2.138 557 2HA GLY 79 HAS GLY 79 34.652 4.137 -2.929 558 H ALA 80 HN ALA 80 36.760 2.413 -3.392 559 HA ALA 80 HA ALA 80 39.039 2.476 -3.634 560 1HB ALA 80 HMB ALA 80 38.633 4.976 -3.802 561 2HB ALA 80 HMB ALA 80 39.059 5.063 -2.074 562 3HB ALA 80 HMB ALA 80 40.248 4.458 -3.255 563 H LEU 81 HN LEU 81 39.911 0.905 -2.518 564 HA LEU 81 HA LEU 81 40.580 1.277 0.292 565 1HB LEU 81 HBS LEU 81 38.266 0.467 0.370 566 2HB LEU 81 HBR LEU 81 38.740 -0.972 -0.579 567 HG LEU 81 HG LEU 81 40.162 -1.722 1.262 568 1HD1 LEU 81 HMD LEU 81 40.273 0.822 2.098 569 2HD1 LEU 81 HMD LEU 81 38.932 0.254 3.125 570 3HD1 LEU 81 HMD LEU 81 40.515 -0.561 3.193 571 1HD2 LEU 81 HMD LEU 81 37.250 -1.089 1.731 572 2HD2 LEU 81 HMD LEU 81 38.007 -2.632 1.260 573 3HD2 LEU 81 HMD LEU 81 38.200 -2.015 2.921 574 H ILE 82 HN ILE 82 40.149 -1.706 -1.595 575 HA ILE 82 HA ILE 82 41.608 -3.318 -2.263 576 HB ILE 82 HB ILE 82 43.349 -2.539 -3.744 577 1HG1 ILE 82 HG1 ILE 82 43.011 0.349 -2.978 578 2HG1 ILE 82 HG1 ILE 82 44.030 -0.701 -1.954 579 1HG2 ILE 82 HMG ILE 82 40.665 -1.588 -3.866 580 2HG2 ILE 82 HMG ILE 82 41.745 -0.358 -4.574 581 3HG2 ILE 82 HMG ILE 82 41.773 -2.031 -5.192 582 1HD1 ILE 82 HMD ILE 82 44.398 -0.230 -4.928 583 2HD1 ILE 82 HMD ILE 82 45.353 0.516 -3.619 584 3HD1 ILE 82 HMD ILE 82 45.427 -1.247 -3.884 585 H HIS 83 HN HIS 83 41.772 -2.921 0.474 586 HA HIS 83 HA HIS 83 43.078 -3.624 2.236 587 1HB HIS 83 HBR HIS 83 44.540 -4.769 0.137 588 2HB HIS 83 HBS HIS 83 45.722 -3.730 0.983 589 HD1 HIS 83 HD1 HIS 83 45.314 -7.068 1.038 590 HD2 HIS 83 HD2 HIS 83 44.638 -4.257 4.036 591 HE1 HIS 83 HE1 HIS 83 45.595 -8.276 3.215 592 HE2 HIS 83 HE2 HIS 83 45.210 -6.575 5.034 593 H SER 84 HN SER 84 45.593 -2.060 0.261 594 HA SER 84 HA SER 84 45.756 0.046 2.360 595 1HB SER 84 HBS SER 84 47.570 -1.928 1.933 596 2HB SER 84 HBR SER 84 48.219 -0.637 0.882 597 HG SER 84 HG SER 84 48.566 -1.004 3.451 598 H GLN 85 HN GLN 85 47.107 1.943 1.607 599 HA GLN 85 HA GLN 85 45.587 3.019 -0.598 600 1HB GLN 85 HBR GLN 85 46.615 5.163 -0.024 601 2HB GLN 85 HBS GLN 85 45.858 4.355 1.379 602 1HG GLN 85 HGS GLN 85 48.104 3.574 2.085 603 2HG GLN 85 HGR GLN 85 48.817 4.503 0.734 604 1HE2 GLN 85 HE2 GLN 85 48.180 7.700 2.170 605 2HE2 GLN 85 HE2 GLN 85 48.236 6.842 0.667 Start of MODEL 16 Raw file had 605 H/Q atoms Start of MODEL 16 1 1H MET 1 HN MET 1 -26.257 -2.068 -15.580 2 2H MET 1 HNB MET 1 -26.392 -2.064 -13.952 3 3H MET 1 HNC MET 1 -27.517 -2.821 -14.864 4 HA MET 1 HA MET 1 -28.647 -1.029 -15.344 5 1HB MET 1 HBR MET 1 -27.190 -0.639 -12.799 6 2HB MET 1 HBS MET 1 -27.911 0.837 -13.502 7 1HG MET 1 HGS MET 1 -30.098 -0.388 -13.696 8 2HG MET 1 HGR MET 1 -29.343 -1.773 -12.872 9 1HE MET 1 HME MET 1 -31.438 0.764 -12.756 10 2HE MET 1 HME MET 1 -31.883 0.710 -11.031 11 3HE MET 1 HME MET 1 -30.936 2.080 -11.664 12 H ALA 2 HN ALA 2 -25.743 0.695 -14.222 13 HA ALA 2 HA ALA 2 -24.808 1.288 -16.847 14 1HB ALA 2 HMB ALA 2 -26.846 3.030 -15.903 15 2HB ALA 2 HMB ALA 2 -25.302 3.915 -15.849 16 3HB ALA 2 HMB ALA 2 -25.846 3.166 -17.371 17 H GLN 3 HN GLN 3 -24.986 2.432 -13.471 18 HA GLN 3 HA GLN 3 -22.035 2.800 -13.516 19 1HB GLN 3 HBS GLN 3 -23.792 4.868 -13.503 20 2HB GLN 3 HBR GLN 3 -23.574 4.593 -11.751 21 1HG GLN 3 HGS GLN 3 -21.010 4.490 -12.993 22 2HG GLN 3 HGR GLN 3 -21.859 5.943 -13.591 23 1HE2 GLN 3 HE2 GLN 3 -21.926 7.639 -10.516 24 2HE2 GLN 3 HE2 GLN 3 -22.706 7.446 -12.049 25 H LYS 4 HN LYS 4 -20.917 2.018 -11.885 26 HA LYS 4 HA LYS 4 -20.350 1.135 -9.848 27 1HB LYS 4 HBS LYS 4 -21.498 3.122 -8.942 28 2HB LYS 4 HBR LYS 4 -23.038 2.216 -8.940 29 1HG LYS 4 HGR LYS 4 -21.951 2.325 -6.699 30 2HG LYS 4 HGS LYS 4 -22.173 0.656 -7.295 31 1HD LYS 4 HDS LYS 4 -19.847 0.569 -7.995 32 2HD LYS 4 HDR LYS 4 -19.613 2.221 -7.495 33 1HE LYS 4 HES LYS 4 -20.355 1.446 -5.157 34 2HE LYS 4 HER LYS 4 -20.048 -0.195 -5.792 35 1HZ LYS 4 HZB LYS 4 -18.048 1.939 -5.953 36 2HZ LYS 4 HZC LYS 4 -18.158 0.953 -4.656 37 3HZ LYS 4 HZA LYS 4 -17.826 0.331 -6.129 38 H VAL 5 HN VAL 5 -23.887 0.754 -9.599 39 HA VAL 5 HA VAL 5 -23.403 -2.113 -9.083 40 HB VAL 5 HB VAL 5 -25.657 -1.983 -7.994 41 1HG1 VAL 5 HMG VAL 5 -23.169 -1.354 -7.002 42 2HG1 VAL 5 HMG VAL 5 -24.166 0.019 -6.462 43 3HG1 VAL 5 HMG VAL 5 -24.637 -1.645 -6.039 44 1HG2 VAL 5 HMG VAL 5 -25.908 0.429 -9.284 45 2HG2 VAL 5 HMG VAL 5 -26.926 -0.156 -7.946 46 3HG2 VAL 5 HMG VAL 5 -25.544 0.915 -7.610 47 H GLY 6 HN GLY 6 -23.503 -3.211 -10.909 48 1HA GLY 6 HAR GLY 6 -25.951 -3.437 -12.455 49 2HA GLY 6 HAS GLY 6 -24.702 -2.459 -13.271 50 H GLY 7 HN GLY 7 -22.376 -3.663 -12.594 51 1HA GLY 7 HAS GLY 7 -22.577 -6.577 -12.886 52 2HA GLY 7 HAR GLY 7 -21.787 -5.727 -14.241 53 H SER 8 HN SER 8 -21.749 -5.988 -10.674 54 HA SER 8 HA SER 8 -20.042 -6.328 -9.207 55 1HB SER 8 HBS SER 8 -18.995 -7.377 -11.796 56 2HB SER 8 HBR SER 8 -17.861 -7.213 -10.424 57 HG SER 8 HG SER 8 -18.530 -9.110 -9.956 58 H ASP 9 HN ASP 9 -17.632 -5.808 -8.777 59 HA ASP 9 HA ASP 9 -16.880 -3.280 -10.110 60 1HB ASP 9 HBR ASP 9 -15.744 -2.541 -8.052 61 2HB ASP 9 HBS ASP 9 -17.527 -2.588 -7.945 62 H GLY 10 HN GLY 10 -14.928 -3.214 -10.963 63 1HA GLY 10 HAS GLY 10 -13.564 -5.861 -11.006 64 2HA GLY 10 HAR GLY 10 -13.847 -4.804 -12.415 65 H CYS 11 HN CYS 11 -11.377 -5.667 -12.195 66 HA CYS 11 HA CYS 11 -9.820 -3.843 -10.448 67 1HB CYS 11 HBS CYS 11 -10.091 -6.314 -9.909 68 2HB CYS 11 HBR CYS 11 -9.102 -6.628 -11.362 69 HA PRO 12 HA PRO 12 -7.747 -2.537 -14.152 70 1HB PRO 12 HBR PRO 12 -6.345 -0.675 -12.777 71 2HB PRO 12 HBS PRO 12 -7.693 -0.397 -13.672 72 1HG PRO 12 HGS PRO 12 -7.451 -0.506 -10.898 73 2HG PRO 12 HGR PRO 12 -8.662 0.194 -11.808 74 1HD PRO 12 HDS PRO 12 -8.914 -2.098 -10.464 75 2HD PRO 12 HDR PRO 12 -9.909 -1.616 -11.695 76 NH1 ARG 13 NH1 ARG 13 -0.190 -5.821 -11.197 77 NH2 ARG 13 NH2 ARG 13 -0.585 -5.247 -13.386 78 H ARG 13 HN ARG 13 -6.711 -4.102 -11.472 79 HA ARG 13 HA ARG 13 -3.895 -4.074 -12.206 80 1HB ARG 13 HBR ARG 13 -4.951 -4.134 -9.831 81 2HB ARG 13 HBS ARG 13 -5.112 -5.889 -10.132 82 1HG ARG 13 HGS ARG 13 -3.071 -5.300 -8.856 83 2HG ARG 13 HGR ARG 13 -2.718 -6.110 -10.410 84 1HD ARG 13 HDS ARG 13 -2.814 -3.126 -10.261 85 2HD ARG 13 HDR ARG 13 -1.377 -4.006 -9.672 86 HE ARG 13 HE ARG 13 -2.118 -3.559 -12.408 87 1HH1 ARG 13 HH1 ARG 13 -0.371 -5.704 -10.221 88 2HH1 ARG 13 HH1 ARG 13 0.492 -6.485 -11.503 89 1HH2 ARG 13 HH2 ARG 13 -1.067 -4.694 -14.065 90 2HH2 ARG 13 HH2 ARG 13 0.099 -5.915 -13.678 91 H CYS 14 HN CYS 14 -6.203 -6.752 -11.585 92 HA CYS 14 HA CYS 14 -4.366 -8.526 -13.072 93 1HB CYS 14 HBR CYS 14 -5.675 -10.360 -12.094 94 2HB CYS 14 HBS CYS 14 -4.906 -9.291 -10.887 95 H GLY 15 HN GLY 15 -7.446 -6.970 -13.323 96 1HA GLY 15 HAS GLY 15 -8.790 -6.803 -15.211 97 2HA GLY 15 HAR GLY 15 -7.886 -8.148 -15.956 98 H GLN 16 HN GLN 16 -9.535 -8.031 -12.794 99 HA GLN 16 HA GLN 16 -11.526 -9.981 -13.834 100 1HB GLN 16 HBS GLN 16 -9.727 -10.216 -11.655 101 2HB GLN 16 HBR GLN 16 -11.375 -10.064 -10.984 102 1HG GLN 16 HGS GLN 16 -12.091 -11.881 -12.558 103 2HG GLN 16 HGR GLN 16 -10.370 -12.103 -12.984 104 1HE2 GLN 16 HE2 GLN 16 -9.997 -14.455 -10.506 105 2HE2 GLN 16 HE2 GLN 16 -9.728 -13.930 -12.135 106 H ALA 17 HN ALA 17 -13.622 -9.950 -12.875 107 HA ALA 17 HA ALA 17 -14.367 -7.339 -11.641 108 1HB ALA 17 HMB ALA 17 -15.325 -7.927 -13.972 109 2HB ALA 17 HMB ALA 17 -16.323 -9.109 -13.089 110 3HB ALA 17 HMB ALA 17 -16.435 -7.376 -12.691 111 H VAL 18 HN VAL 18 -15.471 -7.404 -9.775 112 HA VAL 18 HA VAL 18 -15.388 -10.060 -8.462 113 HB VAL 18 HB VAL 18 -15.131 -7.412 -7.053 114 1HG1 VAL 18 HMG VAL 18 -14.408 -10.260 -6.412 115 2HG1 VAL 18 HMG VAL 18 -13.610 -8.896 -5.592 116 3HG1 VAL 18 HMG VAL 18 -15.375 -9.093 -5.477 117 1HG2 VAL 18 HMG VAL 18 -12.979 -8.880 -8.569 118 2HG2 VAL 18 HMG VAL 18 -13.439 -7.163 -8.653 119 3HG2 VAL 18 HMG VAL 18 -12.617 -7.795 -7.206 120 OH TYR 19 OH TYR 19 -25.089 -12.291 -7.141 121 H TYR 19 HN TYR 19 -16.995 -10.798 -7.230 122 HA TYR 19 HA TYR 19 -19.587 -9.564 -7.891 123 1HB TYR 19 HBS TYR 19 -19.103 -11.933 -8.490 124 2HB TYR 19 HBR TYR 19 -18.977 -12.317 -6.750 125 HD1 TYR 19 HD2 TYR 19 -21.404 -10.439 -8.913 126 HD2 TYR 19 HD1 TYR 19 -20.865 -13.409 -5.918 127 HE1 TYR 19 HE2 TYR 19 -23.838 -10.712 -8.758 128 HE2 TYR 19 HE1 TYR 19 -23.299 -13.715 -5.774 129 HH TYR 19 HH TYR 19 -25.420 -12.186 -8.173 130 H ALA 20 HN ALA 20 -18.437 -11.449 -5.072 131 HA ALA 20 HA ALA 20 -20.008 -10.031 -3.122 132 1HB ALA 20 HMB ALA 20 -18.320 -12.271 -3.188 133 2HB ALA 20 HMB ALA 20 -17.539 -11.111 -2.083 134 3HB ALA 20 HMB ALA 20 -19.223 -11.620 -1.797 135 H ALA 21 HN ALA 21 -17.210 -9.279 -4.954 136 HA ALA 21 HA ALA 21 -16.006 -7.331 -5.119 137 1HB ALA 21 HMB ALA 21 -18.287 -6.288 -4.407 138 2HB ALA 21 HMB ALA 21 -17.494 -6.095 -2.823 139 3HB ALA 21 HMB ALA 21 -16.785 -5.338 -4.272 140 H GLU 22 HN GLU 22 -14.010 -7.540 -4.478 141 HA GLU 22 HA GLU 22 -13.448 -7.791 -1.568 142 1HB GLU 22 HBS GLU 22 -13.069 -9.878 -2.658 143 2HB GLU 22 HBR GLU 22 -12.157 -9.213 -3.899 144 1HG GLU 22 HGR GLU 22 -10.218 -8.920 -2.434 145 2HG GLU 22 HGS GLU 22 -11.320 -8.797 -1.036 146 H LYS 23 HN LYS 23 -13.830 -5.507 -3.303 147 HA LYS 23 HA LYS 23 -11.116 -4.733 -4.188 148 1HB LYS 23 HBR LYS 23 -13.901 -4.243 -5.110 149 2HB LYS 23 HBS LYS 23 -12.780 -2.859 -5.244 150 1HG LYS 23 HGR LYS 23 -11.216 -4.295 -6.544 151 2HG LYS 23 HGS LYS 23 -12.410 -5.622 -6.467 152 1HD LYS 23 HDS LYS 23 -12.486 -4.449 -8.599 153 2HD LYS 23 HDR LYS 23 -13.990 -4.423 -7.719 154 1HE LYS 23 HES LYS 23 -12.042 -2.129 -7.648 155 2HE LYS 23 HER LYS 23 -13.363 -2.286 -8.840 156 1HZ LYS 23 HZB LYS 23 -14.519 -2.706 -6.422 157 2HZ LYS 23 HZC LYS 23 -13.488 -1.470 -6.144 158 3HZ LYS 23 HZA LYS 23 -14.616 -1.345 -7.318 159 H VAL 24 HN VAL 24 -11.291 -2.092 -4.499 160 HA VAL 24 HA VAL 24 -11.239 -0.931 -1.814 161 HB VAL 24 HB VAL 24 -9.701 -2.977 -2.031 162 1HG1 VAL 24 HMG VAL 24 -8.649 -1.738 -4.213 163 2HG1 VAL 24 HMG VAL 24 -7.489 -1.257 -2.951 164 3HG1 VAL 24 HMG VAL 24 -7.825 -2.981 -3.243 165 1HG2 VAL 24 HMG VAL 24 -8.891 -0.310 -0.889 166 2HG2 VAL 24 HMG VAL 24 -9.564 -1.743 -0.075 167 3HG2 VAL 24 HMG VAL 24 -7.889 -1.766 -0.679 168 H ILE 25 HN ILE 25 -10.006 1.076 -1.761 169 HA ILE 25 HA ILE 25 -9.775 2.366 -4.436 170 HB ILE 25 HB ILE 25 -12.068 2.614 -3.354 171 1HG1 ILE 25 HG1 ILE 25 -11.179 5.398 -3.510 172 2HG1 ILE 25 HG1 ILE 25 -10.448 4.383 -4.785 173 1HG2 ILE 25 HMG ILE 25 -11.196 2.872 -1.010 174 2HG2 ILE 25 HMG ILE 25 -10.704 4.526 -1.456 175 3HG2 ILE 25 HMG ILE 25 -12.425 4.062 -1.514 176 1HD1 ILE 25 HMD ILE 25 -13.191 3.698 -4.677 177 2HD1 ILE 25 HMD ILE 25 -13.100 5.479 -4.624 178 3HD1 ILE 25 HMD ILE 25 -12.322 4.585 -5.958 179 H GLY 26 HN GLY 26 -8.368 4.035 -4.612 180 1HA GLY 26 HAR GLY 26 -7.415 5.498 -2.331 181 2HA GLY 26 HAS GLY 26 -6.124 4.462 -2.995 182 H ALA 27 HN ALA 27 -7.053 7.495 -3.004 183 HA ALA 27 HA ALA 27 -6.513 9.307 -4.302 184 1HB ALA 27 HMB ALA 27 -4.600 7.455 -5.007 185 2HB ALA 27 HMB ALA 27 -5.342 7.879 -6.571 186 3HB ALA 27 HMB ALA 27 -4.665 9.157 -5.530 187 H GLY 28 HN GLY 28 -6.815 6.900 -6.909 188 1HA GLY 28 HAR GLY 28 -9.451 7.940 -7.712 189 2HA GLY 28 HAS GLY 28 -8.090 8.325 -8.798 190 H LYS 29 HN LYS 29 -7.824 5.404 -6.982 191 HA LYS 29 HA LYS 29 -8.264 3.862 -9.500 192 1HB LYS 29 HBR LYS 29 -6.003 3.978 -7.562 193 2HB LYS 29 HBS LYS 29 -6.454 2.371 -8.197 194 1HG LYS 29 HGR LYS 29 -4.716 3.255 -9.599 195 2HG LYS 29 HGS LYS 29 -6.245 3.319 -10.521 196 1HD LYS 29 HDS LYS 29 -6.271 5.763 -9.375 197 2HD LYS 29 HDR LYS 29 -4.552 5.497 -9.467 198 1HE LYS 29 HES LYS 29 -5.100 4.772 -11.945 199 2HE LYS 29 HER LYS 29 -6.529 5.803 -11.653 200 1HZ LYS 29 HZB LYS 29 -3.754 6.664 -11.214 201 2HZ LYS 29 HZC LYS 29 -4.614 6.991 -12.563 202 3HZ LYS 29 HZA LYS 29 -5.094 7.594 -11.123 203 H SER 30 HN SER 30 -9.255 1.932 -9.390 204 HA SER 30 HA SER 30 -10.120 0.957 -6.714 205 1HB SER 30 HBR SER 30 -11.579 -0.541 -8.431 206 2HB SER 30 HBS SER 30 -12.133 0.982 -7.678 207 HG SER 30 HG SER 30 -11.615 0.265 -10.303 208 CH2 TRP 31 CH2 TRP 31 -3.028 1.578 -6.387 209 H TRP 31 HN TRP 31 -9.832 -1.205 -6.221 210 HA TRP 31 HA TRP 31 -8.026 -2.805 -7.879 211 1HB TRP 31 HBS TRP 31 -6.937 -2.436 -5.174 212 2HB TRP 31 HBR TRP 31 -6.119 -2.600 -6.752 213 HD1 TRP 31 HD1 TRP 31 -8.418 0.319 -5.560 214 HE1 TRP 31 HE1 TRP 31 -7.038 2.486 -5.563 215 HE3 TRP 31 HE3 TRP 31 -3.865 -1.703 -6.575 216 HZ2 TRP 31 HZ2 TRP 31 -4.354 3.209 -5.944 217 HZ3 TRP 31 HZ3 TRP 31 -1.921 -0.215 -6.702 218 HH2 TRP 31 HH2 TRP 31 -2.160 2.200 -6.461 219 H HIS 32 HN ZHI 32 -7.583 -4.891 -6.932 220 HA HIS 32 HA ZHI 32 -9.599 -5.959 -5.092 221 1HB HIS 32 HBS ZHI 32 -7.128 -7.140 -6.399 222 2HB HIS 32 HBR ZHI 32 -7.935 -7.947 -5.024 223 HD2 HIS 32 HD2 ZHI 32 -10.830 -8.320 -5.621 224 HE1 HIS 32 HE1 ZHI 32 -9.863 -9.311 -9.598 225 HE2 HIS 32 HE2 ZHI 32 -11.549 -9.611 -7.748 226 H LYS 33 HN LYS 33 -9.377 -6.209 -2.959 227 HA LYS 33 HA LYS 33 -7.428 -5.008 -1.371 228 1HB LYS 33 HBS LYS 33 -9.081 -7.493 -0.827 229 2HB LYS 33 HBR LYS 33 -8.082 -6.651 0.392 230 1HG LYS 33 HGR LYS 33 -9.620 -4.602 -0.651 231 2HG LYS 33 HGS LYS 33 -10.748 -5.986 -0.669 232 1HD LYS 33 HDS LYS 33 -9.355 -6.001 1.814 233 2HD LYS 33 HDR LYS 33 -9.891 -4.370 1.512 234 1HE LYS 33 HES LYS 33 -11.820 -6.617 1.115 235 2HE LYS 33 HER LYS 33 -11.431 -6.032 2.757 236 1HZ LYS 33 HZB LYS 33 -11.878 -3.770 1.464 237 2HZ LYS 33 HZC LYS 33 -12.914 -4.747 0.665 238 3HZ LYS 33 HZA LYS 33 -13.032 -4.583 2.286 239 H SER 34 HN SER 34 -7.341 -8.039 -3.113 240 HA SER 34 HA SER 34 -4.679 -8.618 -1.960 241 1HB SER 34 HBR SER 34 -6.690 -10.295 -2.115 242 2HB SER 34 HBS SER 34 -6.127 -10.483 -3.800 243 HG SER 34 HG SER 34 -3.910 -10.653 -2.823 244 H CYS 35 HN CYS 35 -5.462 -6.597 -4.133 245 HA CYS 35 HA CYS 35 -3.166 -7.370 -5.850 246 1HB CYS 35 HBS CYS 35 -5.734 -6.031 -6.656 247 2HB CYS 35 HBR CYS 35 -4.206 -5.682 -7.514 248 H PHE 36 HN PHE 36 -3.713 -5.899 -3.226 249 HA PHE 36 HA PHE 36 -3.257 -3.099 -3.981 250 1HB PHE 36 HBS PHE 36 -5.045 -3.951 -2.260 251 2HB PHE 36 HBR PHE 36 -3.662 -4.017 -1.129 252 HD1 PHE 36 HD2 PHE 36 -2.109 -1.577 -1.895 253 HD2 PHE 36 HD1 PHE 36 -6.320 -2.202 -1.786 254 HE1 PHE 36 HE2 PHE 36 -2.430 0.753 -1.110 255 HE2 PHE 36 HE1 PHE 36 -6.676 0.152 -1.194 256 HZ PHE 36 HZ PHE 36 -4.736 1.657 -0.953 257 NH1 ARG 37 NH1 ARG 37 1.754 -2.817 -7.858 258 NH2 ARG 37 NH2 ARG 37 2.430 -0.628 -7.689 259 H ARG 37 HN ARG 37 -1.272 -2.406 -4.155 260 HA ARG 37 HA ARG 37 0.850 -3.741 -2.545 261 1HB ARG 37 HBR ARG 37 0.642 -4.211 -5.063 262 2HB ARG 37 HBS ARG 37 1.210 -2.532 -5.292 263 1HG ARG 37 HGS ARG 37 3.129 -3.387 -3.632 264 2HG ARG 37 HGR ARG 37 2.683 -4.954 -4.365 265 1HD ARG 37 HDS ARG 37 4.533 -3.630 -5.477 266 2HD ARG 37 HDR ARG 37 3.208 -4.226 -6.516 267 HE ARG 37 HE ARG 37 3.627 -1.412 -5.664 268 1HH1 ARG 37 HH1 ARG 37 1.768 -3.760 -7.525 269 2HH1 ARG 37 HH1 ARG 37 1.190 -2.575 -8.648 270 1HH2 ARG 37 HH2 ARG 37 2.958 0.085 -7.229 271 2HH2 ARG 37 HH2 ARG 37 1.861 -0.399 -8.480 272 H CYS 38 HN CYS 38 1.727 -2.458 -1.113 273 HA CYS 38 HA CYS 38 2.056 0.350 -1.185 274 1HB CYS 38 HBS CYS 38 2.495 -1.270 0.719 275 2HB CYS 38 HBR CYS 38 4.065 -1.601 -0.068 276 H ALA 39 HN ALA 39 2.722 1.330 -2.967 277 HA ALA 39 HA ALA 39 4.779 0.587 -4.681 278 1HB ALA 39 HMB ALA 39 3.118 2.459 -4.947 279 2HB ALA 39 HMB ALA 39 4.162 3.438 -3.884 280 3HB ALA 39 HMB ALA 39 4.792 2.829 -5.436 281 H LYS 40 HN LYS 40 5.019 1.517 -1.406 282 HA LYS 40 HA LYS 40 7.641 2.871 -1.631 283 1HB LYS 40 HBS LYS 40 5.753 3.453 0.079 284 2HB LYS 40 HBR LYS 40 6.362 2.023 0.959 285 1HG LYS 40 HGR LYS 40 7.933 4.519 0.213 286 2HG LYS 40 HGS LYS 40 7.398 4.031 1.846 287 1HD LYS 40 HDS LYS 40 9.475 3.254 2.024 288 2HD LYS 40 HDR LYS 40 8.750 1.859 1.272 289 1HE LYS 40 HES LYS 40 10.660 2.116 0.027 290 2HE LYS 40 HER LYS 40 9.428 2.951 -0.960 291 1HZ LYS 40 HZB LYS 40 10.231 4.962 0.421 292 2HZ LYS 40 HZC LYS 40 11.592 4.079 0.612 293 3HZ LYS 40 HZA LYS 40 11.080 4.476 -0.887 294 H CYS 41 HN CYS 41 6.443 0.278 0.528 295 HA CYS 41 HA CYS 41 9.237 -0.527 0.766 296 1HB CYS 41 HBR CYS 41 8.601 -1.785 2.686 297 2HB CYS 41 HBS CYS 41 7.938 -0.134 2.761 298 H GLY 42 HN GLY 42 6.561 -1.538 -1.051 299 1HA GLY 42 HAR GLY 42 6.740 -3.016 -2.889 300 2HA GLY 42 HAS GLY 42 8.224 -3.708 -2.181 301 H LYS 43 HN LYS 43 5.544 -3.168 -0.056 302 HA LYS 43 HA LYS 43 5.174 -6.102 0.240 303 1HB LYS 43 HBS LYS 43 5.578 -4.493 2.238 304 2HB LYS 43 HBR LYS 43 3.881 -4.000 1.970 305 1HG LYS 43 HGR LYS 43 3.567 -5.660 3.529 306 2HG LYS 43 HGS LYS 43 3.476 -6.629 2.031 307 1HD LYS 43 HDS LYS 43 5.561 -7.552 2.311 308 2HD LYS 43 HDR LYS 43 6.123 -6.247 3.318 309 1HE LYS 43 HES LYS 43 4.228 -8.447 4.113 310 2HE LYS 43 HER LYS 43 5.898 -8.164 4.678 311 1HZ LYS 43 HZA LYS 43 5.004 -5.984 5.493 312 2HZ LYS 43 HZB LYS 43 3.503 -6.583 5.259 313 3HZ LYS 43 HZC LYS 43 4.518 -7.311 6.311 314 H SER 44 HN SER 44 3.805 -6.762 -1.287 315 HA SER 44 HA SER 44 1.315 -5.365 -1.929 316 1HB SER 44 HBR SER 44 2.485 -6.888 -3.544 317 2HB SER 44 HBS SER 44 2.047 -8.249 -2.472 318 HG SER 44 HG SER 44 0.380 -6.355 -3.902 319 H LEU 45 HN LEU 45 0.091 -5.055 -0.182 320 HA LEU 45 HA LEU 45 -0.520 -7.389 1.539 321 1HB LEU 45 HBR LEU 45 -0.380 -5.732 3.494 322 2HB LEU 45 HBS LEU 45 1.125 -6.423 2.829 323 HG LEU 45 HG LEU 45 1.529 -4.298 1.625 324 1HD1 LEU 45 HMD LEU 45 -0.928 -3.629 1.618 325 2HD1 LEU 45 HMD LEU 45 -0.702 -3.161 3.322 326 3HD1 LEU 45 HMD LEU 45 0.244 -2.357 2.045 327 1HD2 LEU 45 HMD LEU 45 1.857 -4.978 4.295 328 2HD2 LEU 45 HMD LEU 45 2.665 -3.638 3.443 329 3HD2 LEU 45 HMD LEU 45 1.172 -3.334 4.367 330 H GLU 46 HN GLU 46 -2.201 -6.286 3.300 331 HA GLU 46 HA GLU 46 -4.421 -4.937 1.995 332 1HB GLU 46 HBR GLU 46 -4.187 -7.001 0.681 333 2HB GLU 46 HBS GLU 46 -4.128 -7.904 2.094 334 1HG GLU 46 HGS GLU 46 -6.540 -6.288 2.020 335 2HG GLU 46 HGR GLU 46 -6.505 -7.470 0.684 336 H SER 47 HN SER 47 -3.233 -7.292 4.381 337 HA SER 47 HA SER 47 -5.591 -7.333 6.006 338 1HB SER 47 HBR SER 47 -2.799 -8.331 6.237 339 2HB SER 47 HBS SER 47 -3.708 -8.063 7.753 340 HG SER 47 HG SER 47 -3.818 -10.049 5.867 341 H THR 48 HN THR 48 -2.379 -5.876 6.655 342 HA THR 48 HA THR 48 -3.410 -3.845 8.456 343 HB THR 48 HB THR 48 -1.199 -2.768 8.184 344 HG1 THR 48 HG1 THR 48 -0.886 -4.854 6.471 345 1HG2 THR 48 HMG THR 48 -1.401 -5.617 8.917 346 2HG2 THR 48 HMG THR 48 0.244 -5.036 8.554 347 3HG2 THR 48 HMG THR 48 -0.729 -4.230 9.811 348 H THR 49 HN THR 49 -4.190 -1.903 7.996 349 HA THR 49 HA THR 49 -5.560 -1.686 5.572 350 HB THR 49 HB THR 49 -6.241 -0.644 7.801 351 HG1 THR 49 HG1 THR 49 -7.285 -0.304 6.299 352 1HG2 THR 49 HMG THR 49 -4.198 1.430 6.992 353 2HG2 THR 49 HMG THR 49 -5.560 1.780 8.087 354 3HG2 THR 49 HMG THR 49 -4.343 0.560 8.540 355 H LEU 50 HN LEU 50 -5.540 0.748 4.556 356 HA LEU 50 HA LEU 50 -2.883 0.791 3.211 357 1HB LEU 50 HBR LEU 50 -4.079 1.070 1.160 358 2HB LEU 50 HBS LEU 50 -4.745 -0.334 2.043 359 HG LEU 50 HG LEU 50 -6.441 1.665 2.816 360 1HD1 LEU 50 HMD LEU 50 -5.090 2.911 0.832 361 2HD1 LEU 50 HMD LEU 50 -6.354 2.093 -0.120 362 3HD1 LEU 50 HMD LEU 50 -6.809 3.206 1.195 363 1HD2 LEU 50 HMD LEU 50 -6.366 -0.660 1.082 364 2HD2 LEU 50 HMD LEU 50 -7.670 -0.073 2.145 365 3HD2 LEU 50 HMD LEU 50 -7.528 0.551 0.482 366 H ALA 51 HN ALA 51 -2.647 2.824 1.824 367 HA ALA 51 HA ALA 51 -3.957 5.260 2.816 368 1HB ALA 51 HMB ALA 51 -1.045 4.612 3.336 369 2HB ALA 51 HMB ALA 51 -1.762 6.239 3.467 370 3HB ALA 51 HMB ALA 51 -2.326 4.929 4.535 371 H ASP 52 HN ASP 52 -4.462 6.148 0.957 372 HA ASP 52 HA ASP 52 -2.769 5.642 -1.365 373 1HB ASP 52 HBS ASP 52 -4.707 6.522 -2.649 374 2HB ASP 52 HBR ASP 52 -5.020 5.065 -1.662 375 H LYS 53 HN LYS 53 -1.923 7.132 -2.736 376 HA LYS 53 HA LYS 53 -2.324 9.990 -2.079 377 1HB LYS 53 HBS LYS 53 0.094 8.821 -1.550 378 2HB LYS 53 HBR LYS 53 0.316 9.365 -3.237 379 1HG LYS 53 HGR LYS 53 0.230 11.588 -2.681 380 2HG LYS 53 HGS LYS 53 -0.870 11.313 -1.299 381 1HD LYS 53 HDS LYS 53 1.538 10.015 -0.652 382 2HD LYS 53 HDR LYS 53 2.002 11.530 -1.378 383 1HE LYS 53 HES LYS 53 1.085 12.812 0.263 384 2HE LYS 53 HER LYS 53 -0.163 11.592 0.649 385 1HZ LYS 53 HZC LYS 53 1.881 10.258 1.409 386 2HZ LYS 53 HZA LYS 53 2.611 11.715 1.519 387 3HZ LYS 53 HZB LYS 53 1.264 11.408 2.390 388 H ASP 54 HN ASP 54 -1.148 11.205 -4.081 389 HA ASP 54 HA ASP 54 -3.019 10.828 -6.074 390 1HB ASP 54 HBS ASP 54 -1.056 12.729 -5.458 391 2HB ASP 54 HBR ASP 54 -0.787 12.262 -7.161 392 H GLY 55 HN GLY 55 -3.149 8.811 -6.859 393 1HA GLY 55 HAR GLY 55 -2.937 7.697 -8.930 394 2HA GLY 55 HAS GLY 55 -1.273 8.320 -9.088 395 H GLU 56 HN GLU 56 -0.998 7.501 -6.092 396 HA GLU 56 HA GLU 56 -0.486 4.612 -6.538 397 1HB GLU 56 HBS GLU 56 1.725 4.973 -5.550 398 2HB GLU 56 HBR GLU 56 1.579 5.432 -7.158 399 1HG GLU 56 HGS GLU 56 1.213 7.832 -6.299 400 2HG GLU 56 HGR GLU 56 1.658 7.257 -4.670 401 H ILE 57 HN ILE 57 0.800 4.002 -4.280 402 HA ILE 57 HA ILE 57 -1.066 4.762 -2.104 403 HB ILE 57 HB ILE 57 -1.823 2.424 -1.903 404 1HG1 ILE 57 HG1 ILE 57 -0.220 1.917 -4.440 405 2HG1 ILE 57 HG1 ILE 57 0.215 1.369 -2.797 406 1HG2 ILE 57 HMG ILE 57 -2.249 3.586 -4.661 407 2HG2 ILE 57 HMG ILE 57 -3.189 2.237 -3.970 408 3HG2 ILE 57 HMG ILE 57 -3.242 3.846 -3.203 409 1HD1 ILE 57 HMD ILE 57 -2.474 0.545 -3.629 410 2HD1 ILE 57 HMD ILE 57 -1.175 -0.091 -4.673 411 3HD1 ILE 57 HMD ILE 57 -1.144 -0.406 -2.917 412 OH TYR 58 OH TYR 58 6.576 5.461 3.878 413 H TYR 58 HN TYR 58 -0.653 3.137 -0.211 414 HA TYR 58 HA TYR 58 2.105 2.532 0.414 415 1HB TYR 58 HBS TYR 58 1.946 5.105 -0.034 416 2HB TYR 58 HBR TYR 58 1.064 5.154 1.519 417 HD1 TYR 58 HD2 TYR 58 2.231 4.373 3.594 418 HD2 TYR 58 HD1 TYR 58 4.301 5.158 -0.036 419 HE1 TYR 58 HE2 TYR 58 4.261 4.889 4.873 420 HE2 TYR 58 HE1 TYR 58 6.356 5.619 1.228 421 HH TYR 58 HH TYR 58 6.834 6.490 3.637 422 H CYS 59 HN CYS 59 2.290 1.728 2.474 423 HA CYS 59 HA CYS 59 -0.335 0.630 3.013 424 1HB CYS 59 HBR CYS 59 0.655 -1.374 3.495 425 2HB CYS 59 HBS CYS 59 1.562 -0.676 2.134 426 H LYS 60 HN LYS 60 -0.590 -0.558 5.198 427 HA LYS 60 HA LYS 60 -0.345 1.476 7.351 428 1HB LYS 60 HBS LYS 60 -2.539 0.367 7.054 429 2HB LYS 60 HBR LYS 60 -1.757 -1.214 7.340 430 1HG LYS 60 HGR LYS 60 -2.956 -0.279 9.334 431 2HG LYS 60 HGS LYS 60 -1.224 -0.616 9.613 432 1HD LYS 60 HDS LYS 60 -1.914 1.482 10.631 433 2HD LYS 60 HDR LYS 60 -0.645 1.656 9.449 434 1HE LYS 60 HES LYS 60 -1.890 3.375 8.737 435 2HE LYS 60 HER LYS 60 -2.739 2.080 7.847 436 1HZ LYS 60 HZC LYS 60 -4.127 1.965 9.969 437 2HZ LYS 60 HZA LYS 60 -3.560 3.466 10.276 438 3HZ LYS 60 HZB LYS 60 -4.413 3.178 8.914 439 H GLY 61 HN GLY 61 1.081 -1.369 6.050 440 1HA GLY 61 HAR GLY 61 2.634 -2.264 8.262 441 2HA GLY 61 HAS GLY 61 3.080 -2.378 6.538 442 H CYS 62 HN CYS 62 2.563 0.728 6.586 443 HA CYS 62 HA CYS 62 5.391 1.297 7.210 444 1HB CYS 62 HBS CYS 62 3.486 1.948 5.034 445 2HB CYS 62 HBR CYS 62 4.626 3.242 5.498 446 OH TYR 63 OH TYR 63 -0.143 9.637 6.655 447 H TYR 63 HN TYR 63 2.191 2.883 7.171 448 HA TYR 63 HA TYR 63 2.790 4.989 8.999 449 1HB TYR 63 HBR TYR 63 0.396 3.693 7.880 450 2HB TYR 63 HBS TYR 63 0.184 4.264 9.559 451 HD1 TYR 63 HD1 TYR 63 0.507 6.712 10.062 452 HD2 TYR 63 HD2 TYR 63 0.512 5.234 6.075 453 HE1 TYR 63 HE1 TYR 63 0.187 8.999 9.221 454 HE2 TYR 63 HE2 TYR 63 0.154 7.507 5.223 455 HH TYR 63 HH TYR 63 -0.979 9.993 7.253 456 H ALA 64 HN ALA 64 2.650 1.580 9.342 457 HA ALA 64 HA ALA 64 2.518 1.705 12.292 458 1HB ALA 64 HMB ALA 64 1.476 -0.176 11.043 459 2HB ALA 64 HMB ALA 64 3.097 -0.649 10.477 460 3HB ALA 64 HMB ALA 64 2.717 -0.682 12.217 461 H LYS 65 HN LYS 65 4.798 0.782 9.687 462 HA LYS 65 HA LYS 65 7.093 0.535 11.185 463 1HB LYS 65 HBS LYS 65 6.515 0.550 8.499 464 2HB LYS 65 HBR LYS 65 7.546 1.999 8.674 465 1HG LYS 65 HGR LYS 65 8.232 -0.872 9.404 466 2HG LYS 65 HGS LYS 65 8.969 0.140 8.128 467 1HD LYS 65 HDS LYS 65 10.567 0.370 9.685 468 2HD LYS 65 HDR LYS 65 9.549 1.723 10.093 469 1HE LYS 65 HES LYS 65 8.719 0.755 12.007 470 2HE LYS 65 HER LYS 65 9.074 -0.898 11.430 471 1HZ LYS 65 HZC LYS 65 11.244 0.982 11.952 472 2HZ LYS 65 HZA LYS 65 10.568 0.151 13.185 473 3HZ LYS 65 HZB LYS 65 11.274 -0.651 11.950 474 H ASN 66 HN ASN 66 5.277 3.392 10.620 475 HA ASN 66 HA ASN 66 7.517 5.097 11.425 476 1HB ASN 66 HBS ASN 66 5.066 5.447 9.900 477 2HB ASN 66 HBR ASN 66 5.353 6.755 11.085 478 1HD2 ASN 66 HD2 ASN 66 8.323 6.086 8.274 479 2HD2 ASN 66 HD2 ASN 66 7.546 4.751 9.057 480 H PHE 67 HN PHE 67 6.490 3.235 13.332 481 HA PHE 67 HA PHE 67 5.018 4.716 15.296 482 1HB PHE 67 HBR PHE 67 5.565 2.915 16.864 483 2HB PHE 67 HBS PHE 67 4.989 2.253 15.306 484 HD1 PHE 67 HD2 PHE 67 8.233 3.035 17.112 485 HD2 PHE 67 HD1 PHE 67 6.154 0.695 14.221 486 HE1 PHE 67 HE2 PHE 67 10.212 1.570 16.883 487 HE2 PHE 67 HE1 PHE 67 8.103 -0.775 13.977 488 HZ PHE 67 HZ PHE 67 10.111 -0.379 15.354 489 H GLY 68 HN GLY 68 8.411 4.335 14.523 490 1HA GLY 68 HAS GLY 68 9.832 6.259 14.944 491 2HA GLY 68 HAR GLY 68 8.999 6.488 16.507 492 HA PRO 69 HA PRO 69 12.270 2.848 16.690 493 1HB PRO 69 HBS PRO 69 14.297 3.703 15.033 494 2HB PRO 69 HBR PRO 69 13.502 2.268 14.964 495 1HG PRO 69 HGS PRO 69 13.334 4.266 13.184 496 2HG PRO 69 HGR PRO 69 12.324 2.940 13.243 497 1HD PRO 69 HDS PRO 69 11.797 5.576 14.059 498 2HD PRO 69 HDR PRO 69 10.718 4.366 13.727 499 H LYS 70 HN LYS 70 12.887 3.155 18.650 500 HA LYS 70 HA LYS 70 14.306 5.665 19.250 501 1HB LYS 70 HBS LYS 70 12.499 3.928 20.650 502 2HB LYS 70 HBR LYS 70 14.034 4.032 21.559 503 1HG LYS 70 HGR LYS 70 13.264 5.947 22.427 504 2HG LYS 70 HGS LYS 70 13.492 6.674 20.810 505 1HD LYS 70 HDS LYS 70 11.328 7.226 21.228 506 2HD LYS 70 HDR LYS 70 11.177 5.778 20.271 507 1HE LYS 70 HES LYS 70 9.632 5.444 21.953 508 2HE LYS 70 HER LYS 70 11.057 4.509 22.485 509 1HZ LYS 70 HZC LYS 70 10.378 7.221 23.395 510 2HZ LYS 70 HZA LYS 70 10.120 5.850 24.245 511 3HZ LYS 70 HZB LYS 70 11.645 6.326 23.906 512 H GLY 71 HN GLY 71 14.945 2.333 18.693 513 1HA GLY 71 HAR GLY 71 17.327 1.604 18.524 514 2HA GLY 71 HAS GLY 71 17.621 2.540 20.014 515 H PHE 72 HN PHE 72 15.862 -0.219 18.637 516 HA PHE 72 HA PHE 72 15.489 -1.307 21.383 517 1HB PHE 72 HBS PHE 72 13.472 -0.618 19.602 518 2HB PHE 72 HBR PHE 72 13.671 -2.373 19.326 519 HD1 PHE 72 HD2 PHE 72 13.471 -0.007 22.298 520 HD2 PHE 72 HD1 PHE 72 12.514 -3.783 20.569 521 HE1 PHE 72 HE2 PHE 72 12.122 -0.572 24.292 522 HE2 PHE 72 HE1 PHE 72 11.168 -4.366 22.536 523 HZ PHE 72 HZ PHE 72 10.919 -2.738 24.372 524 H GLY 73 HN GLY 73 16.994 -2.788 21.660 525 1HA GLY 73 HAS GLY 73 17.584 -5.041 21.616 526 2HA GLY 73 HAR GLY 73 16.722 -5.224 20.066 527 H PHE 74 HN PHE 74 17.823 -5.113 18.188 528 HA PHE 74 HA PHE 74 20.755 -5.170 18.485 529 1HB PHE 74 HBR PHE 74 19.450 -7.129 17.464 530 2HB PHE 74 HBS PHE 74 19.191 -6.076 16.042 531 HD1 PHE 74 HD2 PHE 74 21.976 -7.528 18.156 532 HD2 PHE 74 HD1 PHE 74 20.748 -5.834 14.444 533 HE1 PHE 74 HE2 PHE 74 24.155 -8.144 17.161 534 HE2 PHE 74 HE1 PHE 74 22.900 -6.437 13.433 535 HZ PHE 74 HZ PHE 74 24.582 -7.646 14.770 536 H GLY 75 HN GLY 75 22.120 -3.874 17.469 537 1HA GLY 75 HAS GLY 75 22.992 -2.392 15.934 538 2HA GLY 75 HAR GLY 75 21.485 -2.561 14.994 539 H GLN 76 HN GLN 76 22.639 -1.155 18.088 540 HA GLN 76 HA GLN 76 20.518 0.854 18.114 541 1HB GLN 76 HBR GLN 76 21.885 -0.263 20.130 542 2HB GLN 76 HBS GLN 76 22.897 1.185 19.855 543 1HG GLN 76 HGS GLN 76 21.161 2.650 20.374 544 2HG GLN 76 HGR GLN 76 19.906 1.406 20.118 545 1HE2 GLN 76 HE2 GLN 76 21.007 2.232 23.779 546 2HE2 GLN 76 HE2 GLN 76 21.112 3.264 22.392 547 H GLY 77 HN GLY 77 23.800 0.493 16.999 548 1HA GLY 77 HAS GLY 77 23.600 2.963 15.430 549 2HA GLY 77 HAR GLY 77 24.773 3.010 16.773 550 H ALA 78 HN ALA 78 25.590 3.294 14.160 551 HA ALA 78 HA ALA 78 27.295 2.613 12.794 552 1HB ALA 78 HMB ALA 78 27.774 1.453 15.455 553 2HB ALA 78 HMB ALA 78 28.638 0.642 14.124 554 3HB ALA 78 HMB ALA 78 28.848 2.392 14.387 555 H GLY 79 HN GLY 79 28.263 0.783 11.603 556 1HA GLY 79 HAS GLY 79 26.014 -0.866 10.672 557 2HA GLY 79 HAR GLY 79 27.531 -0.523 9.799 558 H ALA 80 HN ALA 80 26.745 -3.028 9.666 559 HA ALA 80 HA ALA 80 28.099 -4.531 11.853 560 1HB ALA 80 HMB ALA 80 25.623 -4.736 11.675 561 2HB ALA 80 HMB ALA 80 25.841 -5.440 10.052 562 3HB ALA 80 HMB ALA 80 26.503 -6.274 11.480 563 H LEU 81 HN LEU 81 30.092 -4.871 11.074 564 HA LEU 81 HA LEU 81 30.479 -6.097 8.418 565 1HB LEU 81 HBS LEU 81 32.399 -5.451 10.678 566 2HB LEU 81 HBR LEU 81 32.842 -6.045 9.052 567 HG LEU 81 HG LEU 81 33.318 -3.728 9.110 568 1HD1 LEU 81 HMD LEU 81 31.520 -4.843 7.309 569 2HD1 LEU 81 HMD LEU 81 30.743 -3.315 7.792 570 3HD1 LEU 81 HMD LEU 81 32.392 -3.301 7.117 571 1HD2 LEU 81 HMD LEU 81 31.694 -3.448 11.108 572 2HD2 LEU 81 HMD LEU 81 31.907 -2.083 9.983 573 3HD2 LEU 81 HMD LEU 81 30.463 -3.118 9.864 574 H ILE 82 HN ILE 82 28.874 -7.766 9.170 575 HA ILE 82 HA ILE 82 28.374 -9.895 9.849 576 HB ILE 82 HB ILE 82 31.368 -10.159 10.416 577 1HG1 ILE 82 HG1 ILE 82 29.848 -11.082 7.952 578 2HG1 ILE 82 HG1 ILE 82 30.686 -9.508 8.064 579 1HG2 ILE 82 HMG ILE 82 30.025 -11.851 11.573 580 2HG2 ILE 82 HMG ILE 82 29.289 -12.323 10.019 581 3HG2 ILE 82 HMG ILE 82 31.036 -12.559 10.287 582 1HD1 ILE 82 HMD ILE 82 32.298 -11.902 8.754 583 2HD1 ILE 82 HMD ILE 82 31.810 -11.737 7.046 584 3HD1 ILE 82 HMD ILE 82 32.738 -10.436 7.839 585 H HIS 83 HN HIS 83 28.318 -11.235 11.852 586 HA HIS 83 HA HIS 83 27.345 -9.564 13.861 587 1HB HIS 83 HBS HIS 83 27.798 -12.514 13.657 588 2HB HIS 83 HBR HIS 83 27.620 -11.830 15.298 589 HD1 HIS 83 HD1 HIS 83 25.572 -13.259 12.718 590 HD2 HIS 83 HD2 HIS 83 25.198 -9.979 15.258 591 HE1 HIS 83 HE1 HIS 83 23.152 -12.610 12.681 592 HE2 HIS 83 HE2 HIS 83 22.923 -10.612 14.199 593 H SER 84 HN SER 84 28.782 -8.096 14.618 594 HA SER 84 HA SER 84 31.287 -9.126 15.832 595 1HB SER 84 HBR SER 84 31.466 -7.571 13.883 596 2HB SER 84 HBS SER 84 30.695 -6.313 14.891 597 HG SER 84 HG SER 84 32.764 -5.889 15.117 598 H GLN 85 HN GLN 85 29.578 -6.040 16.277 599 HA GLN 85 HA GLN 85 29.240 -6.728 19.151 600 1HB GLN 85 HBS GLN 85 29.225 -3.890 18.169 601 2HB GLN 85 HBR GLN 85 29.472 -4.532 19.817 602 1HG GLN 85 HGS GLN 85 31.619 -5.596 18.801 603 2HG GLN 85 HGR GLN 85 31.394 -4.384 17.508 604 1HE2 GLN 85 HE2 GLN 85 33.182 -2.050 19.284 605 2HE2 GLN 85 HE2 GLN 85 32.887 -2.908 17.810 Start of MODEL 17 Raw file had 605 H/Q atoms Start of MODEL 17 1 1H MET 1 HNB MET 1 -30.357 7.075 -12.994 2 2H MET 1 HN MET 1 -31.598 6.067 -13.331 3 3H MET 1 HNC MET 1 -31.331 6.549 -11.794 4 HA MET 1 HA MET 1 -30.588 4.375 -11.923 5 1HB MET 1 HBR MET 1 -30.362 4.715 -14.521 6 2HB MET 1 HBS MET 1 -28.661 5.077 -14.114 7 1HG MET 1 HGS MET 1 -28.491 2.897 -12.935 8 2HG MET 1 HGR MET 1 -30.186 2.554 -13.358 9 1HE MET 1 HME MET 1 -31.114 2.601 -15.465 10 2HE MET 1 HME MET 1 -30.322 3.437 -16.826 11 3HE MET 1 HME MET 1 -30.399 1.656 -16.797 12 H ALA 2 HN ALA 2 -29.699 4.636 -9.990 13 HA ALA 2 HA ALA 2 -27.545 6.555 -9.596 14 1HB ALA 2 HMB ALA 2 -29.646 5.476 -8.066 15 2HB ALA 2 HMB ALA 2 -28.136 4.945 -7.283 16 3HB ALA 2 HMB ALA 2 -28.428 6.679 -7.573 17 H GLN 3 HN GLN 3 -27.846 3.289 -8.201 18 HA GLN 3 HA GLN 3 -26.284 1.734 -7.662 19 1HB GLN 3 HBS GLN 3 -24.860 0.966 -9.510 20 2HB GLN 3 HBR GLN 3 -26.589 1.124 -9.928 21 1HG GLN 3 HGS GLN 3 -26.141 3.195 -11.122 22 2HG GLN 3 HGR GLN 3 -24.419 3.117 -10.652 23 1HE2 GLN 3 HE2 GLN 3 -23.639 1.567 -13.615 24 2HE2 GLN 3 HE2 GLN 3 -23.277 2.727 -12.382 25 H LYS 4 HN LYS 4 -25.207 2.548 -5.981 26 HA LYS 4 HA LYS 4 -23.217 4.490 -6.009 27 1HB LYS 4 HBS LYS 4 -22.479 3.626 -3.875 28 2HB LYS 4 HBR LYS 4 -24.263 3.631 -3.961 29 1HG LYS 4 HGR LYS 4 -24.415 1.355 -3.849 30 2HG LYS 4 HGS LYS 4 -22.883 1.099 -4.734 31 1HD LYS 4 HDS LYS 4 -23.247 1.796 -1.825 32 2HD LYS 4 HDR LYS 4 -22.649 0.310 -2.513 33 1HE LYS 4 HES LYS 4 -21.082 2.551 -3.447 34 2HE LYS 4 HER LYS 4 -21.148 2.473 -1.664 35 1HZ LYS 4 HZC LYS 4 -20.629 0.039 -3.163 36 2HZ LYS 4 HZA LYS 4 -19.414 1.115 -2.977 37 3HZ LYS 4 HZB LYS 4 -20.136 0.462 -1.664 38 H VAL 5 HN VAL 5 -23.026 1.061 -6.768 39 HA VAL 5 HA VAL 5 -20.409 1.550 -8.027 40 HB VAL 5 HB VAL 5 -19.400 -0.387 -6.954 41 1HG1 VAL 5 HMG VAL 5 -20.363 1.709 -4.990 42 2HG1 VAL 5 HMG VAL 5 -19.017 0.578 -4.710 43 3HG1 VAL 5 HMG VAL 5 -18.909 1.784 -6.015 44 1HG2 VAL 5 HMG VAL 5 -21.840 -1.266 -6.314 45 2HG2 VAL 5 HMG VAL 5 -20.366 -1.772 -5.455 46 3HG2 VAL 5 HMG VAL 5 -21.403 -0.500 -4.768 47 H GLY 6 HN GLY 6 -23.136 -0.623 -7.392 48 1HA GLY 6 HAR GLY 6 -24.352 -1.246 -9.573 49 2HA GLY 6 HAS GLY 6 -22.742 -1.801 -10.106 50 H GLY 7 HN GLY 7 -22.340 -3.870 -9.825 51 1HA GLY 7 HAS GLY 7 -23.835 -5.381 -7.720 52 2HA GLY 7 HAR GLY 7 -23.674 -5.956 -9.401 53 H SER 8 HN SER 8 -21.686 -6.714 -10.147 54 HA SER 8 HA SER 8 -19.788 -7.805 -8.280 55 1HB SER 8 HBR SER 8 -19.956 -7.520 -11.256 56 2HB SER 8 HBS SER 8 -18.373 -7.849 -10.495 57 HG SER 8 HG SER 8 -20.732 -9.384 -10.789 58 H ASP 9 HN ASP 9 -17.340 -7.169 -9.154 59 HA ASP 9 HA ASP 9 -17.159 -4.231 -9.247 60 1HB ASP 9 HBS ASP 9 -15.205 -5.867 -7.637 61 2HB ASP 9 HBR ASP 9 -15.285 -4.091 -7.818 62 H GLY 10 HN GLY 10 -14.360 -4.149 -9.514 63 1HA GLY 10 HAS GLY 10 -13.258 -6.179 -11.088 64 2HA GLY 10 HAR GLY 10 -13.794 -4.913 -12.225 65 H CYS 11 HN CYS 11 -11.235 -5.298 -12.310 66 HA CYS 11 HA CYS 11 -9.862 -3.529 -10.354 67 1HB CYS 11 HBS CYS 11 -9.841 -6.114 -10.142 68 2HB CYS 11 HBR CYS 11 -8.754 -6.052 -11.558 69 HA PRO 12 HA PRO 12 -8.071 -1.554 -13.937 70 1HB PRO 12 HBR PRO 12 -6.831 -0.004 -11.951 71 2HB PRO 12 HBS PRO 12 -7.764 0.503 -13.204 72 1HG PRO 12 HGS PRO 12 -8.526 0.493 -10.673 73 2HG PRO 12 HGR PRO 12 -9.569 0.582 -11.973 74 1HD PRO 12 HDS PRO 12 -9.109 -1.585 -10.261 75 2HD PRO 12 HDR PRO 12 -10.361 -1.359 -11.317 76 NH1 ARG 13 NH1 ARG 13 -2.815 0.367 -10.276 77 NH2 ARG 13 NH2 ARG 13 -4.748 1.610 -10.267 78 H ARG 13 HN ARG 13 -6.837 -3.306 -11.388 79 HA ARG 13 HA ARG 13 -4.047 -2.831 -12.084 80 1HB ARG 13 HBS ARG 13 -5.017 -4.883 -10.098 81 2HB ARG 13 HBR ARG 13 -3.484 -3.967 -10.132 82 1HG ARG 13 HGS ARG 13 -6.047 -2.454 -9.797 83 2HG ARG 13 HGR ARG 13 -5.418 -3.390 -8.412 84 1HD ARG 13 HDS ARG 13 -3.888 -1.862 -7.998 85 2HD ARG 13 HDR ARG 13 -3.299 -1.926 -9.682 86 HE ARG 13 HE ARG 13 -5.664 -0.280 -8.948 87 1HH1 ARG 13 HH1 ARG 13 -2.312 -0.459 -10.026 88 2HH1 ARG 13 HH1 ARG 13 -2.350 1.108 -10.760 89 1HH2 ARG 13 HH2 ARG 13 -5.709 1.718 -10.016 90 2HH2 ARG 13 HH2 ARG 13 -4.270 2.345 -10.748 91 H CYS 14 HN CYS 14 -5.937 -5.844 -11.593 92 HA CYS 14 HA CYS 14 -3.862 -7.266 -13.148 93 1HB CYS 14 HBS CYS 14 -4.907 -9.316 -12.326 94 2HB CYS 14 HBR CYS 14 -4.344 -8.233 -11.024 95 H GLY 15 HN GLY 15 -6.989 -5.936 -13.476 96 1HA GLY 15 HAR GLY 15 -8.173 -5.636 -15.445 97 2HA GLY 15 HAS GLY 15 -7.041 -6.744 -16.265 98 H GLN 16 HN GLN 16 -8.415 -7.872 -13.311 99 HA GLN 16 HA GLN 16 -10.294 -9.635 -14.775 100 1HB GLN 16 HBR GLN 16 -8.712 -9.964 -12.364 101 2HB GLN 16 HBS GLN 16 -10.445 -10.281 -12.073 102 1HG GLN 16 HGS GLN 16 -9.897 -11.564 -14.484 103 2HG GLN 16 HGR GLN 16 -8.452 -11.870 -13.480 104 1HE2 GLN 16 HE2 GLN 16 -10.934 -14.577 -12.960 105 2HE2 GLN 16 HE2 GLN 16 -10.136 -13.891 -14.335 106 H ALA 17 HN ALA 17 -12.392 -10.016 -13.616 107 HA ALA 17 HA ALA 17 -13.360 -7.578 -12.213 108 1HB ALA 17 HMB ALA 17 -14.533 -8.989 -14.553 109 2HB ALA 17 HMB ALA 17 -15.650 -8.494 -13.255 110 3HB ALA 17 HMB ALA 17 -14.627 -7.278 -14.061 111 H VAL 18 HN VAL 18 -14.747 -7.947 -10.516 112 HA VAL 18 HA VAL 18 -14.175 -10.576 -9.323 113 HB VAL 18 HB VAL 18 -15.038 -8.082 -7.866 114 1HG1 VAL 18 HMG VAL 18 -13.814 -10.690 -7.097 115 2HG1 VAL 18 HMG VAL 18 -13.343 -9.233 -6.187 116 3HG1 VAL 18 HMG VAL 18 -15.055 -9.710 -6.278 117 1HG2 VAL 18 HMG VAL 18 -12.490 -8.588 -9.244 118 2HG2 VAL 18 HMG VAL 18 -13.224 -7.066 -8.686 119 3HG2 VAL 18 HMG VAL 18 -12.335 -8.098 -7.540 120 OH TYR 19 OH TYR 19 -21.383 -16.433 -11.743 121 H TYR 19 HN TYR 19 -15.635 -11.902 -8.454 122 HA TYR 19 HA TYR 19 -18.160 -11.798 -9.794 123 1HB TYR 19 HBS TYR 19 -16.575 -13.814 -9.032 124 2HB TYR 19 HBR TYR 19 -17.680 -13.805 -7.628 125 HD1 TYR 19 HD2 TYR 19 -17.781 -13.781 -11.373 126 HD2 TYR 19 HD1 TYR 19 -19.615 -15.119 -7.776 127 HE1 TYR 19 HE2 TYR 19 -19.422 -15.045 -12.689 128 HE2 TYR 19 HE1 TYR 19 -21.244 -16.416 -9.082 129 HH TYR 19 HH TYR 19 -22.150 -15.677 -11.904 130 H ALA 20 HN ALA 20 -17.701 -12.551 -6.337 131 HA ALA 20 HA ALA 20 -20.170 -11.194 -5.553 132 1HB ALA 20 HMB ALA 20 -17.953 -12.656 -4.157 133 2HB ALA 20 HMB ALA 20 -19.039 -11.587 -3.234 134 3HB ALA 20 HMB ALA 20 -19.708 -12.961 -4.152 135 H ALA 21 HN ALA 21 -17.006 -10.742 -4.034 136 HA ALA 21 HA ALA 21 -16.233 -8.420 -5.353 137 1HB ALA 21 HMB ALA 21 -18.033 -7.928 -3.025 138 2HB ALA 21 HMB ALA 21 -16.606 -6.881 -3.224 139 3HB ALA 21 HMB ALA 21 -17.812 -7.002 -4.531 140 H GLU 22 HN GLU 22 -14.151 -8.149 -4.972 141 HA GLU 22 HA GLU 22 -13.159 -8.524 -2.206 142 1HB GLU 22 HBR GLU 22 -11.310 -9.105 -4.461 143 2HB GLU 22 HBS GLU 22 -11.257 -9.562 -2.848 144 1HG GLU 22 HGS GLU 22 -13.617 -10.741 -3.846 145 2HG GLU 22 HGR GLU 22 -12.328 -11.163 -5.005 146 H LYS 23 HN LYS 23 -14.138 -6.377 -4.137 147 HA LYS 23 HA LYS 23 -11.625 -5.037 -4.932 148 1HB LYS 23 HBR LYS 23 -13.300 -5.585 -6.676 149 2HB LYS 23 HBS LYS 23 -14.502 -4.577 -5.822 150 1HG LYS 23 HGR LYS 23 -11.890 -3.332 -6.649 151 2HG LYS 23 HGS LYS 23 -13.140 -3.642 -7.887 152 1HD LYS 23 HDS LYS 23 -14.166 -2.365 -5.458 153 2HD LYS 23 HDR LYS 23 -12.933 -1.436 -6.265 154 1HE LYS 23 HES LYS 23 -14.373 -0.736 -7.776 155 2HE LYS 23 HER LYS 23 -14.681 -2.428 -8.262 156 1HZ LYS 23 HZB LYS 23 -16.013 -1.092 -6.009 157 2HZ LYS 23 HZC LYS 23 -16.656 -1.225 -7.503 158 3HZ LYS 23 HZA LYS 23 -16.360 -2.566 -6.621 159 H VAL 24 HN VAL 24 -11.626 -2.666 -4.998 160 HA VAL 24 HA VAL 24 -12.409 -1.689 -2.316 161 HB VAL 24 HB VAL 24 -10.528 -3.428 -2.463 162 1HG1 VAL 24 HMG VAL 24 -9.381 -1.806 -4.308 163 2HG1 VAL 24 HMG VAL 24 -8.538 -1.275 -2.834 164 3HG1 VAL 24 HMG VAL 24 -8.503 -2.990 -3.310 165 1HG2 VAL 24 HMG VAL 24 -11.167 -1.761 -0.567 166 2HG2 VAL 24 HMG VAL 24 -9.642 -2.677 -0.491 167 3HG2 VAL 24 HMG VAL 24 -9.631 -0.970 -0.995 168 H ILE 25 HN ILE 25 -11.038 0.395 -1.867 169 HA ILE 25 HA ILE 25 -10.829 2.045 -4.333 170 HB ILE 25 HB ILE 25 -13.153 2.110 -3.291 171 1HG1 ILE 25 HG1 ILE 25 -12.526 4.895 -3.044 172 2HG1 ILE 25 HG1 ILE 25 -11.429 4.184 -4.262 173 1HG2 ILE 25 HMG ILE 25 -11.825 2.394 -0.890 174 2HG2 ILE 25 HMG ILE 25 -12.412 4.042 -1.235 175 3HG2 ILE 25 HMG ILE 25 -13.561 2.679 -1.182 176 1HD1 ILE 25 HMD ILE 25 -14.259 3.386 -4.525 177 2HD1 ILE 25 HMD ILE 25 -13.936 5.122 -4.776 178 3HD1 ILE 25 HMD ILE 25 -13.082 3.904 -5.762 179 H GLY 26 HN GLY 26 -9.518 3.822 -4.205 180 1HA GLY 26 HAR GLY 26 -8.608 4.929 -1.738 181 2HA GLY 26 HAS GLY 26 -7.291 3.987 -2.485 182 H ALA 27 HN ALA 27 -8.086 6.988 -2.098 183 HA ALA 27 HA ALA 27 -7.460 8.938 -3.128 184 1HB ALA 27 HMB ALA 27 -5.758 6.971 -4.290 185 2HB ALA 27 HMB ALA 27 -6.322 8.058 -5.584 186 3HB ALA 27 HMB ALA 27 -5.512 8.730 -4.146 187 H GLY 28 HN GLY 28 -7.782 7.053 -6.113 188 1HA GLY 28 HAS GLY 28 -10.599 7.736 -6.423 189 2HA GLY 28 HAR GLY 28 -9.532 8.536 -7.608 190 H LYS 29 HN LYS 29 -8.751 5.410 -6.213 191 HA LYS 29 HA LYS 29 -8.995 4.236 -8.941 192 1HB LYS 29 HBR LYS 29 -6.883 4.194 -6.858 193 2HB LYS 29 HBS LYS 29 -7.218 2.637 -7.668 194 1HG LYS 29 HGR LYS 29 -5.386 3.948 -8.744 195 2HG LYS 29 HGS LYS 29 -6.754 3.603 -9.840 196 1HD LYS 29 HDS LYS 29 -7.139 6.113 -8.464 197 2HD LYS 29 HDR LYS 29 -5.578 6.072 -9.235 198 1HE LYS 29 HES LYS 29 -8.259 5.679 -10.543 199 2HE LYS 29 HER LYS 29 -7.080 7.000 -10.783 200 1HZ LYS 29 HZA LYS 29 -5.916 4.491 -11.278 201 2HZ LYS 29 HZB LYS 29 -7.249 4.680 -12.202 202 3HZ LYS 29 HZC LYS 29 -6.046 5.782 -12.270 203 H SER 30 HN SER 30 -9.475 2.019 -9.123 204 HA SER 30 HA SER 30 -10.723 0.786 -6.720 205 1HB SER 30 HBR SER 30 -12.476 1.026 -8.284 206 2HB SER 30 HBS SER 30 -11.442 0.485 -9.638 207 HG SER 30 HG SER 30 -12.716 -1.195 -9.215 208 CH2 TRP 31 CH2 TRP 31 -3.728 2.123 -5.573 209 H TRP 31 HN TRP 31 -10.147 -1.269 -6.201 210 HA TRP 31 HA TRP 31 -8.038 -2.613 -7.758 211 1HB TRP 31 HBS TRP 31 -7.353 -2.295 -4.909 212 2HB TRP 31 HBR TRP 31 -6.322 -2.319 -6.367 213 HD1 TRP 31 HD1 TRP 31 -9.019 0.311 -5.339 214 HE1 TRP 31 HE1 TRP 31 -7.867 2.595 -5.097 215 HE3 TRP 31 HE3 TRP 31 -4.220 -1.189 -6.112 216 HZ2 TRP 31 HZ2 TRP 31 -5.246 3.591 -5.175 217 HZ3 TRP 31 HZ3 TRP 31 -2.423 0.462 -5.863 218 HH2 TRP 31 HH2 TRP 31 -2.922 2.823 -5.505 219 H HIS 32 HN ZHI 32 -7.382 -4.666 -6.705 220 HA HIS 32 HA ZHI 32 -9.584 -6.011 -5.283 221 1HB HIS 32 HBS ZHI 32 -6.954 -6.966 -6.436 222 2HB HIS 32 HBR ZHI 32 -7.805 -7.921 -5.188 223 HD2 HIS 32 HD2 ZHI 32 -10.540 -8.573 -5.998 224 HE1 HIS 32 HE1 ZHI 32 -9.370 -8.877 -10.032 225 HE2 HIS 32 HE2 ZHI 32 -11.093 -9.561 -8.324 226 H LYS 33 HN LYS 33 -9.495 -6.679 -3.195 227 HA LYS 33 HA LYS 33 -7.914 -5.340 -1.268 228 1HB LYS 33 HBS LYS 33 -9.377 -7.995 -1.152 229 2HB LYS 33 HBR LYS 33 -8.575 -7.227 0.249 230 1HG LYS 33 HGR LYS 33 -10.054 -5.241 -0.045 231 2HG LYS 33 HGS LYS 33 -10.897 -6.101 -1.365 232 1HD LYS 33 HDS LYS 33 -12.292 -6.851 0.158 233 2HD LYS 33 HDR LYS 33 -11.009 -7.943 0.605 234 1HE LYS 33 HES LYS 33 -10.455 -5.551 1.972 235 2HE LYS 33 HER LYS 33 -12.208 -5.854 2.134 236 1HZ LYS 33 HZB LYS 33 -10.388 -8.072 2.544 237 2HZ LYS 33 HZC LYS 33 -10.492 -6.947 3.724 238 3HZ LYS 33 HZA LYS 33 -11.827 -7.760 3.251 239 H SER 34 HN SER 34 -7.188 -7.934 -3.408 240 HA SER 34 HA SER 34 -4.807 -8.696 -1.855 241 1HB SER 34 HBS SER 34 -5.542 -9.844 -4.530 242 2HB SER 34 HBR SER 34 -4.664 -10.592 -3.165 243 HG SER 34 HG SER 34 -6.385 -11.190 -2.208 244 H CYS 35 HN CYS 35 -5.744 -6.940 -4.741 245 HA CYS 35 HA CYS 35 -3.013 -6.758 -5.802 246 1HB CYS 35 HBS CYS 35 -5.677 -5.596 -6.584 247 2HB CYS 35 HBR CYS 35 -4.144 -4.973 -7.258 248 H PHE 36 HN PHE 36 -4.983 -5.281 -3.423 249 HA PHE 36 HA PHE 36 -3.929 -2.643 -3.408 250 1HB PHE 36 HBR PHE 36 -5.863 -3.838 -1.924 251 2HB PHE 36 HBS PHE 36 -4.512 -3.873 -0.754 252 HD1 PHE 36 HD2 PHE 36 -3.107 -1.320 -1.241 253 HD2 PHE 36 HD1 PHE 36 -7.272 -2.213 -1.393 254 HE1 PHE 36 HE2 PHE 36 -3.632 1.022 -0.626 255 HE2 PHE 36 HE1 PHE 36 -7.812 0.152 -1.022 256 HZ PHE 36 HZ PHE 36 -5.992 1.785 -0.706 257 NH1 ARG 37 NH1 ARG 37 1.315 -5.877 -8.127 258 NH2 ARG 37 NH2 ARG 37 0.554 -3.725 -8.379 259 H ARG 37 HN ARG 37 -1.746 -2.740 -3.830 260 HA ARG 37 HA ARG 37 -0.045 -4.123 -1.809 261 1HB ARG 37 HBR ARG 37 0.525 -3.723 -4.763 262 2HB ARG 37 HBS ARG 37 1.538 -4.589 -3.572 263 1HG ARG 37 HGS ARG 37 0.160 -6.435 -3.534 264 2HG ARG 37 HGR ARG 37 -1.282 -5.507 -4.036 265 1HD ARG 37 HDS ARG 37 1.022 -6.486 -5.694 266 2HD ARG 37 HDR ARG 37 -0.723 -6.815 -5.880 267 HE ARG 37 HE ARG 37 -0.731 -4.200 -6.311 268 1HH1 ARG 37 HH1 ARG 37 1.346 -6.734 -7.613 269 2HH1 ARG 37 HH1 ARG 37 1.817 -5.793 -8.988 270 1HH2 ARG 37 HH2 ARG 37 0.009 -2.952 -8.052 271 2HH2 ARG 37 HH2 ARG 37 1.056 -3.654 -9.241 272 H CYS 38 HN CYS 38 1.216 -2.854 -0.691 273 HA CYS 38 HA CYS 38 2.005 -0.187 -1.284 274 1HB CYS 38 HBS CYS 38 2.197 -1.435 0.907 275 2HB CYS 38 HBR CYS 38 3.646 -2.225 0.219 276 H ALA 39 HN ALA 39 2.741 0.248 -3.257 277 HA ALA 39 HA ALA 39 4.704 -1.185 -4.710 278 1HB ALA 39 HMB ALA 39 3.201 0.775 -5.427 279 2HB ALA 39 HMB ALA 39 4.466 1.818 -4.729 280 3HB ALA 39 HMB ALA 39 4.866 0.702 -6.060 281 H LYS 40 HN LYS 40 4.916 0.590 -1.788 282 HA LYS 40 HA LYS 40 7.489 1.816 -2.267 283 1HB LYS 40 HBR LYS 40 5.495 2.496 -0.654 284 2HB LYS 40 HBS LYS 40 6.399 1.476 0.501 285 1HG LYS 40 HGR LYS 40 7.182 3.676 0.869 286 2HG LYS 40 HGS LYS 40 8.454 2.883 -0.106 287 1HD LYS 40 HDS LYS 40 6.369 4.293 -1.643 288 2HD LYS 40 HDR LYS 40 7.337 5.307 -0.609 289 1HE LYS 40 HES LYS 40 9.396 4.309 -1.616 290 2HE LYS 40 HER LYS 40 8.323 3.476 -2.776 291 1HZ LYS 40 HZA LYS 40 7.841 6.276 -2.540 292 2HZ LYS 40 HZB LYS 40 9.331 5.925 -3.108 293 3HZ LYS 40 HZC LYS 40 8.008 5.354 -3.877 294 H CYS 41 HN CYS 41 6.387 -0.641 0.114 295 HA CYS 41 HA CYS 41 9.246 -1.339 0.539 296 1HB CYS 41 HBS CYS 41 8.590 -2.480 2.551 297 2HB CYS 41 HBR CYS 41 8.099 -0.766 2.570 298 H GLY 42 HN GLY 42 6.199 -2.444 -0.733 299 1HA GLY 42 HAR GLY 42 6.308 -3.945 -2.618 300 2HA GLY 42 HAS GLY 42 7.643 -4.814 -1.816 301 H LYS 43 HN LYS 43 4.926 -3.755 0.086 302 HA LYS 43 HA LYS 43 4.313 -6.615 0.604 303 1HB LYS 43 HBS LYS 43 5.267 -5.222 2.448 304 2HB LYS 43 HBR LYS 43 3.802 -4.201 2.370 305 1HG LYS 43 HGR LYS 43 3.616 -5.816 4.192 306 2HG LYS 43 HGS LYS 43 2.415 -6.177 2.918 307 1HD LYS 43 HDS LYS 43 3.354 -8.225 3.693 308 2HD LYS 43 HDR LYS 43 3.805 -7.924 2.037 309 1HE LYS 43 HES LYS 43 5.680 -8.824 3.273 310 2HE LYS 43 HER LYS 43 6.002 -7.158 2.711 311 1HZ LYS 43 HZB LYS 43 4.837 -7.286 5.304 312 2HZ LYS 43 HZC LYS 43 6.289 -8.030 5.228 313 3HZ LYS 43 HZA LYS 43 6.152 -6.464 4.789 314 H SER 44 HN SER 44 2.554 -7.277 -0.389 315 HA SER 44 HA SER 44 0.209 -5.665 -0.916 316 1HB SER 44 HBR SER 44 -0.052 -8.609 -0.624 317 2HB SER 44 HBS SER 44 -0.673 -7.494 -1.876 318 HG SER 44 HG SER 44 0.752 -8.440 -3.039 319 H LEU 45 HN LEU 45 -1.118 -4.920 0.534 320 HA LEU 45 HA LEU 45 -1.950 -6.549 2.768 321 1HB LEU 45 HBR LEU 45 -1.430 -4.660 4.421 322 2HB LEU 45 HBS LEU 45 -0.111 -5.758 3.923 323 HG LEU 45 HG LEU 45 0.693 -3.993 2.364 324 1HD1 LEU 45 HMD LEU 45 -1.527 -2.807 2.225 325 2HD1 LEU 45 HMD LEU 45 -1.220 -2.187 3.867 326 3HD1 LEU 45 HMD LEU 45 -0.122 -1.757 2.531 327 1HD2 LEU 45 HMD LEU 45 0.921 -4.270 5.145 328 2HD2 LEU 45 HMD LEU 45 2.036 -3.413 4.051 329 3HD2 LEU 45 HMD LEU 45 0.726 -2.521 4.867 330 H GLU 46 HN GLU 46 -3.375 -4.852 4.233 331 HA GLU 46 HA GLU 46 -5.025 -3.076 2.855 332 1HB GLU 46 HBR GLU 46 -6.917 -4.476 2.253 333 2HB GLU 46 HBS GLU 46 -5.529 -4.741 1.346 334 1HG GLU 46 HGS GLU 46 -5.520 -6.891 1.702 335 2HG GLU 46 HGR GLU 46 -5.317 -6.657 3.460 336 H SER 47 HN SER 47 -4.660 -5.677 5.186 337 HA SER 47 HA SER 47 -7.130 -5.480 6.470 338 1HB SER 47 HBR SER 47 -4.524 -6.739 7.049 339 2HB SER 47 HBS SER 47 -5.537 -6.377 8.477 340 HG SER 47 HG SER 47 -7.101 -7.648 7.910 341 H THR 48 HN THR 48 -4.041 -4.421 7.941 342 HA THR 48 HA THR 48 -5.235 -2.992 10.001 343 HB THR 48 HB THR 48 -2.492 -2.330 8.799 344 HG1 THR 48 HG1 THR 48 -1.775 -3.846 9.645 345 1HG2 THR 48 HMG THR 48 -3.658 -1.052 10.848 346 2HG2 THR 48 HMG THR 48 -2.947 -2.427 11.732 347 3HG2 THR 48 HMG THR 48 -1.905 -1.357 10.759 348 H THR 49 HN THR 49 -3.329 -1.296 7.513 349 HA THR 49 HA THR 49 -5.440 -0.067 6.218 350 HB THR 49 HB THR 49 -5.912 1.154 8.356 351 HG1 THR 49 HG1 THR 49 -6.420 2.604 7.379 352 1HG2 THR 49 HMG THR 49 -3.519 1.349 9.123 353 2HG2 THR 49 HMG THR 49 -3.318 2.647 7.917 354 3HG2 THR 49 HMG THR 49 -4.490 2.839 9.246 355 H LEU 50 HN LEU 50 -4.459 2.330 5.406 356 HA LEU 50 HA LEU 50 -1.693 2.133 4.546 357 1HB LEU 50 HBR LEU 50 -2.547 1.697 2.126 358 2HB LEU 50 HBS LEU 50 -2.276 0.339 3.255 359 HG LEU 50 HG LEU 50 -4.842 0.602 3.716 360 1HD1 LEU 50 HMD LEU 50 -4.428 1.967 1.048 361 2HD1 LEU 50 HMD LEU 50 -5.957 1.164 1.487 362 3HD1 LEU 50 HMD LEU 50 -5.361 2.534 2.457 363 1HD2 LEU 50 HMD LEU 50 -3.277 -0.727 1.563 364 2HD2 LEU 50 HMD LEU 50 -4.263 -1.428 2.871 365 3HD2 LEU 50 HMD LEU 50 -5.053 -0.774 1.414 366 H ALA 51 HN ALA 51 -1.811 3.432 2.182 367 HA ALA 51 HA ALA 51 -3.188 5.996 2.747 368 1HB ALA 51 HMB ALA 51 -0.211 5.488 2.818 369 2HB ALA 51 HMB ALA 51 -0.913 7.101 2.534 370 3HB ALA 51 HMB ALA 51 -1.251 6.240 4.056 371 H ASP 52 HN ASP 52 -4.289 5.452 0.795 372 HA ASP 52 HA ASP 52 -2.850 5.455 -1.720 373 1HB ASP 52 HBR ASP 52 -5.038 5.749 -2.755 374 2HB ASP 52 HBS ASP 52 -4.965 4.360 -1.633 375 H LYS 53 HN LYS 53 -2.632 7.100 -3.180 376 HA LYS 53 HA LYS 53 -3.828 9.642 -2.904 377 1HB LYS 53 HBS LYS 53 -1.920 11.061 -2.435 378 2HB LYS 53 HBR LYS 53 -2.258 9.980 -1.055 379 1HG LYS 53 HGR LYS 53 -0.037 9.586 -1.080 380 2HG LYS 53 HGS LYS 53 -0.402 8.524 -2.471 381 1HD LYS 53 HDS LYS 53 0.583 9.857 -3.944 382 2HD LYS 53 HDR LYS 53 -0.106 11.297 -3.247 383 1HE LYS 53 HES LYS 53 2.041 11.752 -2.769 384 2HE LYS 53 HER LYS 53 1.651 10.772 -1.327 385 1HZ LYS 53 HZC LYS 53 2.534 8.865 -2.506 386 2HZ LYS 53 HZA LYS 53 2.945 9.800 -3.781 387 3HZ LYS 53 HZB LYS 53 3.668 10.028 -2.334 388 H ASP 54 HN ASP 54 -3.426 10.959 -4.674 389 HA ASP 54 HA ASP 54 -3.147 11.310 -6.885 390 1HB ASP 54 HBS ASP 54 -0.554 10.480 -5.995 391 2HB ASP 54 HBR ASP 54 -0.863 9.872 -7.647 392 H GLY 55 HN GLY 55 -1.505 8.240 -7.239 393 1HA GLY 55 HAR GLY 55 -3.964 6.771 -7.744 394 2HA GLY 55 HAS GLY 55 -2.990 7.037 -9.214 395 H GLU 56 HN GLU 56 -1.434 6.846 -6.093 396 HA GLU 56 HA GLU 56 -1.024 3.964 -6.230 397 1HB GLU 56 HBR GLU 56 1.441 4.207 -6.097 398 2HB GLU 56 HBS GLU 56 0.714 4.484 -7.584 399 1HG GLU 56 HGS GLU 56 0.712 7.022 -6.476 400 2HG GLU 56 HGR GLU 56 2.337 6.406 -6.072 401 H ILE 57 HN ILE 57 0.525 3.388 -4.313 402 HA ILE 57 HA ILE 57 -0.549 4.847 -1.951 403 HB ILE 57 HB ILE 57 -1.517 2.717 -1.149 404 1HG1 ILE 57 HG1 ILE 57 -0.676 1.583 -3.845 405 2HG1 ILE 57 HG1 ILE 57 0.094 1.229 -2.273 406 1HG2 ILE 57 HMG ILE 57 -2.436 3.970 -3.666 407 2HG2 ILE 57 HMG ILE 57 -3.157 2.390 -3.257 408 3HG2 ILE 57 HMG ILE 57 -3.273 3.748 -2.107 409 1HD1 ILE 57 HMD ILE 57 -2.105 0.296 -1.505 410 2HD1 ILE 57 HMD ILE 57 -2.698 0.479 -3.178 411 3HD1 ILE 57 HMD ILE 57 -1.327 -0.609 -2.830 412 OH TYR 58 OH TYR 58 1.983 9.252 2.225 413 H TYR 58 HN TYR 58 0.400 4.329 0.029 414 HA TYR 58 HA TYR 58 2.336 2.137 0.057 415 1HB TYR 58 HBS TYR 58 3.805 3.418 1.693 416 2HB TYR 58 HBR TYR 58 3.929 3.888 -0.026 417 HD1 TYR 58 HD2 TYR 58 2.461 5.920 -0.744 418 HD2 TYR 58 HD1 TYR 58 3.402 5.083 3.318 419 HE1 TYR 58 HE2 TYR 58 1.952 8.248 -0.155 420 HE2 TYR 58 HE1 TYR 58 2.914 7.417 3.917 421 HH TYR 58 HH TYR 58 2.434 9.838 1.427 422 H CYS 59 HN CYS 59 2.857 1.698 2.500 423 HA CYS 59 HA CYS 59 0.099 1.122 3.266 424 1HB CYS 59 HBS CYS 59 0.787 -0.989 3.923 425 2HB CYS 59 HBR CYS 59 1.595 -0.607 2.386 426 H LYS 60 HN LYS 60 -0.358 0.413 5.517 427 HA LYS 60 HA LYS 60 0.475 2.493 7.440 428 1HB LYS 60 HBR LYS 60 -1.872 1.695 7.425 429 2HB LYS 60 HBS LYS 60 -1.292 0.050 7.810 430 1HG LYS 60 HGR LYS 60 -1.955 0.886 9.889 431 2HG LYS 60 HGS LYS 60 -0.189 1.161 9.882 432 1HD LYS 60 HDS LYS 60 -0.366 3.395 9.816 433 2HD LYS 60 HDR LYS 60 -1.773 3.364 8.790 434 1HE LYS 60 HES LYS 60 -2.980 2.450 10.934 435 2HE LYS 60 HER LYS 60 -1.602 3.241 11.750 436 1HZ LYS 60 HZA LYS 60 -2.189 5.264 10.616 437 2HZ LYS 60 HZB LYS 60 -3.448 4.543 9.868 438 3HZ LYS 60 HZC LYS 60 -3.459 4.726 11.490 439 H GLY 61 HN GLY 61 1.321 -0.658 6.336 440 1HA GLY 61 HAR GLY 61 2.934 -1.563 8.509 441 2HA GLY 61 HAS GLY 61 3.160 -1.955 6.783 442 H CYS 62 HN CYS 62 3.164 1.193 6.493 443 HA CYS 62 HA CYS 62 6.104 1.276 6.689 444 1HB CYS 62 HBS CYS 62 4.052 1.995 4.704 445 2HB CYS 62 HBR CYS 62 5.331 3.224 4.906 446 OH TYR 63 OH TYR 63 1.480 10.136 11.248 447 H TYR 63 HN TYR 63 3.275 3.447 6.889 448 HA TYR 63 HA TYR 63 4.532 5.556 8.346 449 1HB TYR 63 HBS TYR 63 2.251 5.605 7.249 450 2HB TYR 63 HBR TYR 63 1.656 4.618 8.613 451 HD1 TYR 63 HD1 TYR 63 1.539 5.613 10.893 452 HD2 TYR 63 HD2 TYR 63 2.782 7.940 7.557 453 HE1 TYR 63 HE1 TYR 63 1.196 7.664 12.202 454 HE2 TYR 63 HE2 TYR 63 2.396 9.997 8.837 455 HH TYR 63 HH TYR 63 2.322 10.765 10.963 456 H ALA 64 HN ALA 64 3.697 2.309 9.136 457 HA ALA 64 HA ALA 64 3.992 2.730 12.010 458 1HB ALA 64 HMB ALA 64 3.680 0.295 10.249 459 2HB ALA 64 HMB ALA 64 3.948 0.201 12.008 460 3HB ALA 64 HMB ALA 64 2.501 1.022 11.370 461 H LYS 65 HN LYS 65 5.760 0.661 9.669 462 HA LYS 65 HA LYS 65 7.712 -0.068 11.467 463 1HB LYS 65 HBR LYS 65 7.400 -0.207 8.537 464 2HB LYS 65 HBS LYS 65 9.091 -0.245 9.108 465 1HG LYS 65 HGR LYS 65 8.869 -2.297 10.077 466 2HG LYS 65 HGS LYS 65 7.163 -2.023 10.530 467 1HD LYS 65 HDS LYS 65 7.357 -3.797 8.897 468 2HD LYS 65 HDR LYS 65 6.412 -2.448 8.330 469 1HE LYS 65 HES LYS 65 8.369 -1.606 7.069 470 2HE LYS 65 HER LYS 65 9.256 -3.071 7.579 471 1HZ LYS 65 HZC LYS 65 7.526 -4.364 6.494 472 2HZ LYS 65 HZA LYS 65 6.802 -2.999 5.963 473 3HZ LYS 65 HZB LYS 65 8.300 -3.387 5.438 474 H ASN 66 HN ASN 66 7.420 2.920 9.803 475 HA ASN 66 HA ASN 66 10.162 3.722 10.547 476 1HB ASN 66 HBS ASN 66 8.290 4.635 8.572 477 2HB ASN 66 HBR ASN 66 8.756 5.975 9.661 478 1HD2 ASN 66 HD2 ASN 66 12.367 5.160 8.858 479 2HD2 ASN 66 HD2 ASN 66 11.392 5.008 10.283 480 H PHE 67 HN PHE 67 6.755 4.441 11.284 481 HA PHE 67 HA PHE 67 5.770 5.718 12.915 482 1HB PHE 67 HBR PHE 67 6.876 3.710 14.160 483 2HB PHE 67 HBS PHE 67 8.045 4.927 14.749 484 HD1 PHE 67 HD1 PHE 67 4.397 4.792 14.158 485 HD2 PHE 67 HD2 PHE 67 7.488 5.651 16.962 486 HE1 PHE 67 HE1 PHE 67 2.702 5.541 15.765 487 HE2 PHE 67 HE2 PHE 67 5.798 6.412 18.600 488 HZ PHE 67 HZ PHE 67 3.403 6.409 17.964 489 H GLY 68 HN GLY 68 8.117 6.910 11.327 490 1HA GLY 68 HAR GLY 68 8.623 9.292 13.007 491 2HA GLY 68 HAS GLY 68 10.034 8.295 12.550 492 HA PRO 69 HA PRO 69 9.779 11.498 9.528 493 1HB PRO 69 HBR PRO 69 12.390 10.955 8.735 494 2HB PRO 69 HBS PRO 69 11.831 12.278 9.530 495 1HG PRO 69 HGS PRO 69 13.375 10.398 10.594 496 2HG PRO 69 HGR PRO 69 12.513 11.530 11.463 497 1HD PRO 69 HDS PRO 69 11.961 8.797 11.122 498 2HD PRO 69 HDR PRO 69 11.385 9.826 12.282 499 H LYS 70 HN LYS 70 11.996 9.374 7.971 500 HA LYS 70 HA LYS 70 10.305 8.343 5.947 501 1HB LYS 70 HBR LYS 70 11.023 9.968 4.124 502 2HB LYS 70 HBS LYS 70 9.711 10.486 5.220 503 1HG LYS 70 HGR LYS 70 11.290 11.877 6.480 504 2HG LYS 70 HGS LYS 70 12.628 11.332 5.429 505 1HD LYS 70 HDS LYS 70 12.205 12.897 3.959 506 2HD LYS 70 HDR LYS 70 10.587 12.289 3.746 507 1HE LYS 70 HES LYS 70 9.725 14.083 4.689 508 2HE LYS 70 HER LYS 70 10.636 13.734 6.185 509 1HZ LYS 70 HZC LYS 70 12.542 14.788 4.833 510 2HZ LYS 70 HZA LYS 70 11.340 15.489 3.980 511 3HZ LYS 70 HZB LYS 70 11.456 15.745 5.589 512 H GLY 71 HN GLY 71 13.399 9.736 6.904 513 1HA GLY 71 HAS GLY 71 14.904 9.152 4.656 514 2HA GLY 71 HAR GLY 71 15.582 9.330 6.296 515 H PHE 72 HN PHE 72 14.589 7.136 3.788 516 HA PHE 72 HA PHE 72 16.608 5.356 4.374 517 1HB PHE 72 HBS PHE 72 15.204 4.690 6.382 518 2HB PHE 72 HBR PHE 72 13.987 4.066 5.231 519 HD1 PHE 72 HD2 PHE 72 17.564 3.600 6.327 520 HD2 PHE 72 HD1 PHE 72 14.194 2.054 4.227 521 HE1 PHE 72 HE2 PHE 72 18.748 1.451 6.019 522 HE2 PHE 72 HE1 PHE 72 15.347 -0.087 3.908 523 HZ PHE 72 HZ PHE 72 17.649 -0.371 4.749 524 H GLY 73 HN GLY 73 17.038 4.942 2.352 525 1HA GLY 73 HAS GLY 73 14.968 3.872 0.519 526 2HA GLY 73 HAR GLY 73 15.690 5.458 0.142 527 H PHE 74 HN PHE 74 15.823 2.426 -0.801 528 HA PHE 74 HA PHE 74 17.257 1.322 -2.181 529 1HB PHE 74 HBS PHE 74 17.741 3.949 -2.734 530 2HB PHE 74 HBR PHE 74 19.364 3.423 -2.200 531 HD1 PHE 74 HD1 PHE 74 20.488 1.612 -3.283 532 HD2 PHE 74 HD2 PHE 74 16.898 3.217 -4.924 533 HE1 PHE 74 HE1 PHE 74 20.976 0.479 -5.404 534 HE2 PHE 74 HE2 PHE 74 17.369 2.088 -7.074 535 HZ PHE 74 HZ PHE 74 19.388 0.666 -7.282 536 H GLY 75 HN GLY 75 19.241 0.183 -2.293 537 1HA GLY 75 HAR GLY 75 21.594 0.201 -1.401 538 2HA GLY 75 HAS GLY 75 20.857 0.230 0.224 539 H GLN 76 HN GLN 76 22.652 -1.748 -0.738 540 HA GLN 76 HA GLN 76 22.946 -3.969 -0.376 541 1HB GLN 76 HBR GLN 76 21.227 -3.378 1.479 542 2HB GLN 76 HBS GLN 76 20.082 -4.293 0.458 543 1HG GLN 76 HGS GLN 76 20.907 -5.843 2.020 544 2HG GLN 76 HGR GLN 76 21.782 -6.183 0.499 545 1HE2 GLN 76 HE2 GLN 76 24.473 -6.420 2.796 546 2HE2 GLN 76 HE2 GLN 76 23.214 -7.314 2.011 547 H GLY 77 HN GLY 77 19.511 -3.882 -1.379 548 1HA GLY 77 HAS GLY 77 19.614 -6.336 -2.702 549 2HA GLY 77 HAR GLY 77 18.364 -5.091 -2.966 550 H ALA 78 HN ALA 78 18.678 -3.515 -4.604 551 HA ALA 78 HA ALA 78 19.318 -2.712 -6.649 552 1HB ALA 78 HMB ALA 78 21.423 -2.562 -5.069 553 2HB ALA 78 HMB ALA 78 22.079 -3.768 -6.206 554 3HB ALA 78 HMB ALA 78 21.531 -2.182 -6.807 555 H GLY 79 HN GLY 79 18.375 -3.785 -8.241 556 1HA GLY 79 HAR GLY 79 18.263 -5.073 -10.163 557 2HA GLY 79 HAS GLY 79 19.961 -5.555 -9.906 558 H ALA 80 HN ALA 80 17.068 -6.836 -10.294 559 HA ALA 80 HA ALA 80 17.522 -9.225 -8.656 560 1HB ALA 80 HMB ALA 80 15.291 -7.254 -8.118 561 2HB ALA 80 HMB ALA 80 15.265 -8.953 -7.583 562 3HB ALA 80 HMB ALA 80 16.535 -7.853 -6.991 563 H LEU 81 HN LEU 81 14.714 -7.556 -10.129 564 HA LEU 81 HA LEU 81 13.531 -9.973 -10.950 565 1HB LEU 81 HBS LEU 81 13.104 -7.047 -11.389 566 2HB LEU 81 HBR LEU 81 12.208 -8.200 -12.419 567 HG LEU 81 HG LEU 81 12.128 -8.178 -9.393 568 1HD1 LEU 81 HMD LEU 81 10.148 -7.100 -11.427 569 2HD1 LEU 81 HMD LEU 81 9.883 -7.218 -9.669 570 3HD1 LEU 81 HMD LEU 81 11.140 -6.130 -10.310 571 1HD2 LEU 81 HMD LEU 81 11.702 -10.323 -10.610 572 2HD2 LEU 81 HMD LEU 81 10.300 -9.718 -9.692 573 3HD2 LEU 81 HMD LEU 81 10.359 -9.518 -11.461 574 H ILE 82 HN ILE 82 13.962 -7.520 -13.421 575 HA ILE 82 HA ILE 82 14.678 -9.703 -15.271 576 HB ILE 82 HB ILE 82 13.712 -6.882 -15.933 577 1HG1 ILE 82 HG1 ILE 82 12.079 -7.766 -14.453 578 2HG1 ILE 82 HG1 ILE 82 11.426 -7.925 -16.107 579 1HG2 ILE 82 HMG ILE 82 13.921 -9.442 -17.495 580 2HG2 ILE 82 HMG ILE 82 12.765 -8.164 -17.955 581 3HG2 ILE 82 HMG ILE 82 14.513 -7.810 -17.905 582 1HD1 ILE 82 HMD ILE 82 12.386 -10.344 -15.976 583 2HD1 ILE 82 HMD ILE 82 12.381 -10.057 -14.215 584 3HD1 ILE 82 HMD ILE 82 10.859 -9.952 -15.141 585 H HIS 83 HN HIS 83 16.003 -9.022 -17.198 586 HA HIS 83 HA HIS 83 18.434 -7.652 -16.160 587 1HB HIS 83 HBR HIS 83 18.670 -9.807 -18.237 588 2HB HIS 83 HBS HIS 83 19.806 -9.312 -16.949 589 HD1 HIS 83 HD1 HIS 83 18.781 -9.973 -14.373 590 HD2 HIS 83 HD2 HIS 83 17.469 -12.133 -17.684 591 HE1 HIS 83 HE1 HIS 83 17.967 -12.177 -13.502 592 HE2 HIS 83 HE2 HIS 83 17.193 -13.498 -15.504 593 H SER 84 HN SER 84 18.474 -5.745 -17.127 594 HA SER 84 HA SER 84 18.950 -4.231 -18.759 595 1HB SER 84 HBS SER 84 20.596 -6.089 -19.292 596 2HB SER 84 HBR SER 84 19.482 -6.563 -20.606 597 HG SER 84 HG SER 84 20.700 -3.967 -20.090 598 H GLN 85 HN GLN 85 17.477 -3.017 -19.630 599 HA GLN 85 HA GLN 85 16.264 -3.747 -22.082 600 1HB GLN 85 HBS GLN 85 13.884 -3.430 -21.457 601 2HB GLN 85 HBR GLN 85 14.616 -4.955 -20.885 602 1HG GLN 85 HGS GLN 85 14.967 -3.034 -18.831 603 2HG GLN 85 HGR GLN 85 13.276 -2.903 -19.394 604 1HE2 GLN 85 HE2 GLN 85 14.632 -6.125 -17.283 605 2HE2 GLN 85 HE2 GLN 85 15.674 -4.840 -17.794 Start of MODEL 18 Raw file had 605 H/Q atoms Start of MODEL 18 1 1H MET 1 HN MET 1 -20.685 -12.633 -28.206 2 2H MET 1 HNB MET 1 -21.707 -12.983 -29.431 3 3H MET 1 HNC MET 1 -22.156 -11.925 -28.269 4 HA MET 1 HA MET 1 -23.294 -13.723 -27.616 5 1HB MET 1 HBS MET 1 -21.102 -15.094 -29.039 6 2HB MET 1 HBR MET 1 -21.723 -15.959 -27.604 7 1HG MET 1 HGS MET 1 -24.050 -15.693 -28.515 8 2HG MET 1 HGR MET 1 -23.347 -14.944 -29.970 9 1HE MET 1 HME MET 1 -25.023 -17.254 -30.662 10 2HE MET 1 HME MET 1 -24.423 -18.921 -30.467 11 3HE MET 1 HME MET 1 -24.943 -17.989 -29.041 12 H ALA 2 HN ALA 2 -23.390 -13.057 -25.582 13 HA ALA 2 HA ALA 2 -21.961 -14.428 -23.623 14 1HB ALA 2 HMB ALA 2 -20.444 -12.259 -24.576 15 2HB ALA 2 HMB ALA 2 -21.103 -11.748 -23.000 16 3HB ALA 2 HMB ALA 2 -20.155 -13.252 -23.124 17 H GLN 3 HN GLN 3 -22.751 -10.953 -23.539 18 HA GLN 3 HA GLN 3 -24.209 -9.764 -22.267 19 1HB GLN 3 HBR GLN 3 -25.854 -11.620 -23.374 20 2HB GLN 3 HBS GLN 3 -26.076 -11.954 -21.634 21 1HG GLN 3 HGS GLN 3 -26.985 -9.881 -21.208 22 2HG GLN 3 HGR GLN 3 -26.198 -9.126 -22.624 23 1HE2 GLN 3 HE2 GLN 3 -29.991 -10.005 -22.866 24 2HE2 GLN 3 HE2 GLN 3 -29.074 -9.653 -21.439 25 H LYS 4 HN LYS 4 -22.469 -9.738 -20.776 26 HA LYS 4 HA LYS 4 -22.979 -11.367 -18.328 27 1HB LYS 4 HBR LYS 4 -20.510 -10.612 -19.644 28 2HB LYS 4 HBS LYS 4 -20.587 -9.930 -17.995 29 1HG LYS 4 HGR LYS 4 -21.441 -12.507 -17.571 30 2HG LYS 4 HGS LYS 4 -20.257 -12.729 -18.890 31 1HD LYS 4 HDS LYS 4 -18.699 -11.262 -17.469 32 2HD LYS 4 HDR LYS 4 -19.824 -11.547 -16.170 33 1HE LYS 4 HES LYS 4 -18.089 -13.137 -15.941 34 2HE LYS 4 HER LYS 4 -19.553 -13.990 -16.504 35 1HZ LYS 4 HZA LYS 4 -17.926 -13.071 -18.634 36 2HZ LYS 4 HZB LYS 4 -17.118 -14.097 -17.654 37 3HZ LYS 4 HZC LYS 4 -18.521 -14.566 -18.348 38 H VAL 5 HN VAL 5 -24.443 -10.217 -17.248 39 HA VAL 5 HA VAL 5 -24.223 -7.275 -17.248 40 HB VAL 5 HB VAL 5 -26.560 -8.966 -16.355 41 1HG1 VAL 5 HMG VAL 5 -26.126 -6.239 -16.149 42 2HG1 VAL 5 HMG VAL 5 -27.136 -6.397 -17.606 43 3HG1 VAL 5 HMG VAL 5 -27.694 -7.075 -16.058 44 1HG2 VAL 5 HMG VAL 5 -25.946 -7.951 -19.138 45 2HG2 VAL 5 HMG VAL 5 -26.076 -9.645 -18.607 46 3HG2 VAL 5 HMG VAL 5 -27.517 -8.602 -18.611 47 H GLY 6 HN GLY 6 -23.113 -6.446 -15.667 48 1HA GLY 6 HAR GLY 6 -23.896 -5.836 -13.281 49 2HA GLY 6 HAS GLY 6 -23.408 -7.509 -12.898 50 H GLY 7 HN GLY 7 -22.348 -4.284 -13.711 51 1HA GLY 7 HAS GLY 7 -19.505 -5.023 -13.470 52 2HA GLY 7 HAR GLY 7 -20.168 -3.441 -13.959 53 H SER 8 HN SER 8 -18.539 -5.025 -11.579 54 HA SER 8 HA SER 8 -19.483 -3.212 -9.423 55 1HB SER 8 HBS SER 8 -17.356 -5.321 -9.115 56 2HB SER 8 HBR SER 8 -18.365 -4.534 -7.866 57 HG SER 8 HG SER 8 -20.241 -5.460 -9.092 58 H ASP 9 HN ASP 9 -16.982 -3.124 -8.090 59 HA ASP 9 HA ASP 9 -15.543 -1.215 -9.833 60 1HB ASP 9 HBR ASP 9 -15.435 -1.637 -6.850 61 2HB ASP 9 HBS ASP 9 -14.287 -0.617 -7.766 62 H GLY 10 HN GLY 10 -14.187 -2.165 -11.112 63 1HA GLY 10 HAR GLY 10 -13.097 -4.809 -10.292 64 2HA GLY 10 HAS GLY 10 -13.474 -4.297 -11.956 65 H CYS 11 HN CYS 11 -11.272 -5.203 -12.247 66 HA CYS 11 HA CYS 11 -9.066 -3.573 -11.116 67 1HB CYS 11 HBS CYS 11 -9.929 -5.705 -9.956 68 2HB CYS 11 HBR CYS 11 -9.209 -6.578 -11.337 69 HA PRO 12 HA PRO 12 -7.575 -3.756 -15.320 70 1HB PRO 12 HBR PRO 12 -5.579 -2.025 -14.434 71 2HB PRO 12 HBS PRO 12 -6.724 -1.747 -15.577 72 1HG PRO 12 HGS PRO 12 -6.669 -0.620 -13.177 73 2HG PRO 12 HGR PRO 12 -7.999 -0.650 -14.185 74 1HD PRO 12 HDS PRO 12 -7.537 -2.149 -11.854 75 2HD PRO 12 HDR PRO 12 -8.973 -1.856 -12.620 76 NH1 ARG 13 NH1 ARG 13 -0.621 -3.295 -13.612 77 NH2 ARG 13 NH2 ARG 13 -2.280 -2.717 -15.093 78 H ARG 13 HN ARG 13 -6.326 -4.756 -12.431 79 HA ARG 13 HA ARG 13 -3.685 -5.435 -13.464 80 1HB ARG 13 HBS ARG 13 -4.969 -6.047 -10.781 81 2HB ARG 13 HBR ARG 13 -3.259 -6.314 -11.224 82 1HG ARG 13 HGS ARG 13 -4.629 -3.606 -11.176 83 2HG ARG 13 HGR ARG 13 -3.639 -4.272 -9.847 84 1HD ARG 13 HDS ARG 13 -2.122 -2.978 -10.970 85 2HD ARG 13 HDR ARG 13 -1.852 -4.587 -11.699 86 HE ARG 13 HE ARG 13 -3.767 -2.902 -13.116 87 1HH1 ARG 13 HH1 ARG 13 -0.329 -3.558 -12.692 88 2HH1 ARG 13 HH1 ARG 13 0.057 -3.182 -14.338 89 1HH2 ARG 13 HH2 ARG 13 -3.245 -2.545 -15.293 90 2HH2 ARG 13 HH2 ARG 13 -1.592 -2.607 -15.810 91 H CYS 14 HN CYS 14 -6.202 -7.376 -11.789 92 HA CYS 14 HA CYS 14 -4.935 -9.772 -12.881 93 1HB CYS 14 HBS CYS 14 -6.382 -11.018 -11.387 94 2HB CYS 14 HBR CYS 14 -5.454 -9.749 -10.545 95 H GLY 15 HN GLY 15 -7.708 -7.803 -13.512 96 1HA GLY 15 HAR GLY 15 -9.023 -7.860 -15.417 97 2HA GLY 15 HAS GLY 15 -8.384 -9.485 -15.788 98 H GLN 16 HN GLN 16 -9.549 -9.015 -12.580 99 HA GLN 16 HA GLN 16 -12.163 -10.263 -13.232 100 1HB GLN 16 HBR GLN 16 -10.452 -10.316 -10.831 101 2HB GLN 16 HBS GLN 16 -12.190 -10.031 -10.527 102 1HG GLN 16 HGS GLN 16 -12.736 -12.061 -11.798 103 2HG GLN 16 HGR GLN 16 -10.995 -12.347 -12.078 104 1HE2 GLN 16 HE2 GLN 16 -10.405 -12.932 -8.499 105 2HE2 GLN 16 HE2 GLN 16 -9.796 -11.919 -9.764 106 H ALA 17 HN ALA 17 -13.705 -9.284 -11.241 107 HA ALA 17 HA ALA 17 -13.213 -6.586 -10.540 108 1HB ALA 17 HMB ALA 17 -13.952 -6.215 -12.903 109 2HB ALA 17 HMB ALA 17 -15.530 -6.920 -12.469 110 3HB ALA 17 HMB ALA 17 -14.975 -5.424 -11.676 111 H VAL 18 HN VAL 18 -14.593 -5.858 -8.948 112 HA VAL 18 HA VAL 18 -16.214 -8.016 -7.715 113 HB VAL 18 HB VAL 18 -13.678 -6.792 -6.592 114 1HG1 VAL 18 HMG VAL 18 -15.841 -8.340 -5.330 115 2HG1 VAL 18 HMG VAL 18 -14.199 -8.959 -5.035 116 3HG1 VAL 18 HMG VAL 18 -14.605 -7.277 -4.617 117 1HG2 VAL 18 HMG VAL 18 -13.311 -8.409 -8.430 118 2HG2 VAL 18 HMG VAL 18 -12.665 -8.951 -6.863 119 3HG2 VAL 18 HMG VAL 18 -14.183 -9.640 -7.484 120 OH TYR 19 OH TYR 19 -22.711 -1.973 -2.555 121 H TYR 19 HN TYR 19 -17.708 -7.407 -6.283 122 HA TYR 19 HA TYR 19 -17.816 -4.517 -5.553 123 1HB TYR 19 HBR TYR 19 -19.764 -5.172 -6.882 124 2HB TYR 19 HBS TYR 19 -20.107 -6.510 -5.749 125 HD1 TYR 19 HD2 TYR 19 -19.485 -2.812 -5.562 126 HD2 TYR 19 HD1 TYR 19 -21.830 -6.099 -4.227 127 HE1 TYR 19 HE2 TYR 19 -20.791 -1.293 -4.145 128 HE2 TYR 19 HE1 TYR 19 -23.165 -4.585 -2.825 129 HH TYR 19 HH TYR 19 -23.686 -2.440 -2.438 130 H ALA 20 HN ALA 20 -17.428 -7.769 -4.543 131 HA ALA 20 HA ALA 20 -18.111 -7.079 -1.725 132 1HB ALA 20 HMB ALA 20 -18.410 -9.629 -3.322 133 2HB ALA 20 HMB ALA 20 -18.553 -9.554 -1.548 134 3HB ALA 20 HMB ALA 20 -19.683 -8.633 -2.573 135 H ALA 21 HN ALA 21 -16.105 -9.328 -3.674 136 HA ALA 21 HA ALA 21 -14.825 -10.438 -1.505 137 1HB ALA 21 HMB ALA 21 -14.787 -10.766 -4.263 138 2HB ALA 21 HMB ALA 21 -13.091 -10.415 -3.842 139 3HB ALA 21 HMB ALA 21 -13.944 -11.762 -3.049 140 H GLU 22 HN GLU 22 -12.950 -8.468 -3.835 141 HA GLU 22 HA GLU 22 -11.172 -7.790 -1.553 142 1HB GLU 22 HBS GLU 22 -10.598 -7.818 -4.468 143 2HB GLU 22 HBR GLU 22 -9.450 -7.853 -3.273 144 1HG GLU 22 HGR GLU 22 -11.097 -10.030 -4.523 145 2HG GLU 22 HGS GLU 22 -9.448 -10.099 -3.844 146 H LYS 23 HN LYS 23 -13.545 -6.240 -2.996 147 HA LYS 23 HA LYS 23 -12.447 -4.362 -4.740 148 1HB LYS 23 HBR LYS 23 -14.892 -4.952 -4.436 149 2HB LYS 23 HBS LYS 23 -14.897 -3.849 -3.031 150 1HG LYS 23 HGR LYS 23 -13.735 -2.428 -5.209 151 2HG LYS 23 HGS LYS 23 -15.206 -3.234 -5.827 152 1HD LYS 23 HDS LYS 23 -15.817 -1.073 -5.074 153 2HD LYS 23 HDR LYS 23 -16.515 -2.285 -4.036 154 1HE LYS 23 HES LYS 23 -15.106 -1.812 -2.250 155 2HE LYS 23 HER LYS 23 -13.931 -0.975 -3.303 156 1HZ LYS 23 HZA LYS 23 -16.445 0.255 -3.442 157 2HZ LYS 23 HZB LYS 23 -15.973 0.156 -1.882 158 3HZ LYS 23 HZC LYS 23 -15.013 0.891 -2.980 159 H VAL 24 HN VAL 24 -11.143 -2.727 -4.453 160 HA VAL 24 HA VAL 24 -11.558 -1.011 -2.071 161 HB VAL 24 HB VAL 24 -9.121 -0.340 -2.359 162 1HG1 VAL 24 HMG VAL 24 -9.966 -2.994 -1.208 163 2HG1 VAL 24 HMG VAL 24 -8.303 -2.381 -1.049 164 3HG1 VAL 24 HMG VAL 24 -9.663 -1.451 -0.375 165 1HG2 VAL 24 HMG VAL 24 -8.997 -1.701 -4.576 166 2HG2 VAL 24 HMG VAL 24 -7.596 -1.648 -3.480 167 3HG2 VAL 24 HMG VAL 24 -8.661 -3.075 -3.496 168 H ILE 25 HN ILE 25 -10.816 1.250 -2.506 169 HA ILE 25 HA ILE 25 -10.582 1.992 -5.329 170 HB ILE 25 HB ILE 25 -12.776 3.149 -3.539 171 1HG1 ILE 25 HG1 ILE 25 -12.875 1.497 -6.092 172 2HG1 ILE 25 HG1 ILE 25 -13.359 0.983 -4.451 173 1HG2 ILE 25 HMG ILE 25 -11.399 4.655 -5.263 174 2HG2 ILE 25 HMG ILE 25 -12.579 3.940 -6.394 175 3HG2 ILE 25 HMG ILE 25 -13.147 4.856 -4.974 176 1HD1 ILE 25 HMD ILE 25 -15.107 2.825 -4.537 177 2HD1 ILE 25 HMD ILE 25 -14.727 2.970 -6.274 178 3HD1 ILE 25 HMD ILE 25 -15.362 1.434 -5.625 179 H GLY 26 HN GLY 26 -9.325 3.739 -5.638 180 1HA GLY 26 HAR GLY 26 -8.392 5.440 -3.440 181 2HA GLY 26 HAS GLY 26 -7.249 4.168 -3.947 182 H ALA 27 HN ALA 27 -8.069 7.318 -4.379 183 HA ALA 27 HA ALA 27 -7.304 8.945 -5.794 184 1HB ALA 27 HMB ALA 27 -5.433 6.696 -6.593 185 2HB ALA 27 HMB ALA 27 -5.212 8.423 -6.973 186 3HB ALA 27 HMB ALA 27 -5.190 7.873 -5.278 187 H GLY 28 HN GLY 28 -9.394 6.933 -6.701 188 1HA GLY 28 HAR GLY 28 -10.712 7.180 -8.685 189 2HA GLY 28 HAS GLY 28 -9.223 7.489 -9.617 190 H LYS 29 HN LYS 29 -7.935 5.215 -8.013 191 HA LYS 29 HA LYS 29 -8.403 3.258 -10.103 192 1HB LYS 29 HBS LYS 29 -6.425 3.707 -7.949 193 2HB LYS 29 HBR LYS 29 -6.774 1.995 -8.323 194 1HG LYS 29 HGR LYS 29 -6.455 3.340 -10.810 195 2HG LYS 29 HGS LYS 29 -5.118 3.873 -9.752 196 1HD LYS 29 HDS LYS 29 -4.068 1.948 -9.906 197 2HD LYS 29 HDR LYS 29 -5.502 1.058 -9.474 198 1HE LYS 29 HES LYS 29 -5.330 0.190 -11.521 199 2HE LYS 29 HER LYS 29 -6.127 1.712 -12.010 200 1HZ LYS 29 HZC LYS 29 -3.313 1.959 -11.775 201 2HZ LYS 29 HZA LYS 29 -3.735 0.832 -12.879 202 3HZ LYS 29 HZB LYS 29 -4.293 2.361 -13.017 203 H SER 30 HN SER 30 -9.505 1.427 -10.022 204 HA SER 30 HA SER 30 -10.624 0.536 -7.412 205 1HB SER 30 HBS SER 30 -11.490 -0.198 -10.221 206 2HB SER 30 HBR SER 30 -12.191 -0.828 -8.701 207 HG SER 30 HG SER 30 -13.402 0.856 -9.751 208 CH2 TRP 31 CH2 TRP 31 -3.313 1.817 -6.420 209 H TRP 31 HN TRP 31 -9.704 -1.105 -6.472 210 HA TRP 31 HA TRP 31 -7.952 -2.883 -8.086 211 1HB TRP 31 HBS TRP 31 -7.039 -2.418 -5.341 212 2HB TRP 31 HBR TRP 31 -6.129 -2.539 -6.871 213 HD1 TRP 31 HD1 TRP 31 -8.640 0.237 -5.760 214 HE1 TRP 31 HE1 TRP 31 -7.397 2.486 -5.746 215 HE3 TRP 31 HE3 TRP 31 -3.963 -1.493 -6.759 216 HZ2 TRP 31 HZ2 TRP 31 -4.748 3.367 -6.020 217 HZ3 TRP 31 HZ3 TRP 31 -2.094 0.093 -6.705 218 HH2 TRP 31 HH2 TRP 31 -2.480 2.489 -6.451 219 H HIS 32 HN ZHI 32 -7.324 -4.852 -6.796 220 HA HIS 32 HA ZHI 32 -9.397 -5.621 -4.800 221 1HB HIS 32 HBS ZHI 32 -7.410 -7.423 -6.258 222 2HB HIS 32 HBR ZHI 32 -8.537 -7.939 -4.970 223 HD2 HIS 32 HD2 ZHI 32 -11.346 -7.017 -5.866 224 HE1 HIS 32 HE1 ZHI 32 -10.468 -8.072 -9.830 225 HE2 HIS 32 HE2 ZHI 32 -12.195 -7.003 -8.327 226 H LYS 33 HN LYS 33 -8.748 -6.272 -2.774 227 HA LYS 33 HA LYS 33 -6.571 -5.086 -1.578 228 1HB LYS 33 HBS LYS 33 -6.897 -6.569 0.317 229 2HB LYS 33 HBR LYS 33 -8.464 -6.005 -0.329 230 1HG LYS 33 HGR LYS 33 -9.097 -8.100 -1.014 231 2HG LYS 33 HGS LYS 33 -7.417 -8.626 -1.325 232 1HD LYS 33 HDS LYS 33 -7.289 -9.627 0.618 233 2HD LYS 33 HDR LYS 33 -7.648 -8.133 1.440 234 1HE LYS 33 HES LYS 33 -9.527 -9.031 2.161 235 2HE LYS 33 HER LYS 33 -10.110 -8.976 0.474 236 1HZ LYS 33 HZC LYS 33 -8.579 -11.209 1.614 237 2HZ LYS 33 HZA LYS 33 -10.208 -11.181 1.497 238 3HZ LYS 33 HZB LYS 33 -9.291 -11.156 0.145 239 H SER 34 HN SER 34 -6.749 -8.230 -3.164 240 HA SER 34 HA SER 34 -4.080 -8.987 -2.398 241 1HB SER 34 HBR SER 34 -6.063 -10.508 -3.008 242 2HB SER 34 HBS SER 34 -5.604 -10.180 -4.703 243 HG SER 34 HG SER 34 -4.249 -11.678 -4.575 244 H CYS 35 HN CYS 35 -5.465 -7.097 -4.944 245 HA CYS 35 HA CYS 35 -2.872 -7.039 -6.392 246 1HB CYS 35 HBS CYS 35 -5.534 -5.803 -7.141 247 2HB CYS 35 HBR CYS 35 -4.029 -5.776 -8.104 248 H PHE 36 HN PHE 36 -3.467 -5.978 -3.667 249 HA PHE 36 HA PHE 36 -3.222 -3.059 -4.163 250 1HB PHE 36 HBR PHE 36 -5.148 -4.125 -2.688 251 2HB PHE 36 HBS PHE 36 -3.868 -4.188 -1.443 252 HD1 PHE 36 HD2 PHE 36 -2.382 -1.627 -2.019 253 HD2 PHE 36 HD1 PHE 36 -6.552 -2.491 -2.129 254 HE1 PHE 36 HE2 PHE 36 -2.874 0.670 -1.228 255 HE2 PHE 36 HE1 PHE 36 -7.070 -0.171 -1.523 256 HZ PHE 36 HZ PHE 36 -5.234 1.424 -1.112 257 NH1 ARG 37 NH1 ARG 37 3.412 -0.238 -7.278 258 NH2 ARG 37 NH2 ARG 37 2.067 -0.330 -9.136 259 H ARG 37 HN ARG 37 -1.039 -2.925 -4.477 260 HA ARG 37 HA ARG 37 0.721 -4.113 -2.402 261 1HB ARG 37 HBS ARG 37 2.476 -3.871 -4.213 262 2HB ARG 37 HBR ARG 37 1.192 -5.083 -4.489 263 1HG ARG 37 HGS ARG 37 0.814 -4.171 -6.480 264 2HG ARG 37 HGR ARG 37 0.290 -2.671 -5.664 265 1HD ARG 37 HDS ARG 37 2.593 -1.883 -5.632 266 2HD ARG 37 HDR ARG 37 3.119 -3.385 -6.444 267 HE ARG 37 HE ARG 37 1.450 -2.573 -8.276 268 1HH1 ARG 37 HH1 ARG 37 3.747 -0.640 -6.425 269 2HH1 ARG 37 HH1 ARG 37 3.756 0.651 -7.579 270 1HH2 ARG 37 HH2 ARG 37 1.391 -0.809 -9.698 271 2HH2 ARG 37 HH2 ARG 37 2.424 0.556 -9.432 272 H CYS 38 HN CYS 38 1.882 -2.867 -1.140 273 HA CYS 38 HA CYS 38 2.098 -0.013 -1.369 274 1HB CYS 38 HBS CYS 38 2.377 -1.432 0.712 275 2HB CYS 38 HBR CYS 38 4.001 -1.845 0.090 276 H ALA 39 HN ALA 39 2.913 0.820 -3.157 277 HA ALA 39 HA ALA 39 5.510 -0.080 -4.181 278 1HB ALA 39 HMB ALA 39 3.391 0.949 -5.426 279 2HB ALA 39 HMB ALA 39 4.254 2.467 -5.070 280 3HB ALA 39 HMB ALA 39 5.060 1.182 -6.005 281 H LYS 40 HN LYS 40 4.956 1.194 -1.415 282 HA LYS 40 HA LYS 40 7.085 3.262 -1.512 283 1HB LYS 40 HBR LYS 40 4.860 2.983 0.135 284 2HB LYS 40 HBS LYS 40 6.215 2.382 1.133 285 1HG LYS 40 HGR LYS 40 6.165 5.074 -0.287 286 2HG LYS 40 HGS LYS 40 5.755 4.819 1.434 287 1HD LYS 40 HDS LYS 40 8.423 4.212 0.154 288 2HD LYS 40 HDR LYS 40 8.030 5.654 1.048 289 1HE LYS 40 HES LYS 40 7.307 3.898 2.905 290 2HE LYS 40 HER LYS 40 8.498 2.902 2.020 291 1HZ LYS 40 HZB LYS 40 9.251 5.612 2.698 292 2HZ LYS 40 HZC LYS 40 9.194 4.529 3.920 293 3HZ LYS 40 HZA LYS 40 10.163 4.259 2.633 294 H CYS 41 HN CYS 41 6.411 0.619 0.786 295 HA CYS 41 HA CYS 41 9.258 0.178 1.018 296 1HB CYS 41 HBR CYS 41 8.733 -1.345 2.808 297 2HB CYS 41 HBS CYS 41 7.887 0.213 2.993 298 H GLY 42 HN GLY 42 6.627 -1.358 -0.663 299 1HA GLY 42 HAR GLY 42 7.476 -2.212 -2.830 300 2HA GLY 42 HAS GLY 42 8.676 -3.152 -1.903 301 H LYS 43 HN LYS 43 6.615 -3.669 0.231 302 HA LYS 43 HA LYS 43 5.915 -6.250 -0.901 303 1HB LYS 43 HBS LYS 43 5.188 -6.810 1.363 304 2HB LYS 43 HBR LYS 43 6.834 -6.115 1.344 305 1HG LYS 43 HGR LYS 43 6.238 -4.353 2.627 306 2HG LYS 43 HGS LYS 43 4.680 -4.137 1.779 307 1HD LYS 43 HDS LYS 43 3.823 -4.771 3.735 308 2HD LYS 43 HDR LYS 43 4.067 -6.350 3.040 309 1HE LYS 43 HES LYS 43 5.676 -4.983 5.160 310 2HE LYS 43 HER LYS 43 4.893 -6.588 5.168 311 1HZ LYS 43 HZB LYS 43 6.530 -7.098 3.331 312 2HZ LYS 43 HZC LYS 43 7.355 -5.775 3.819 313 3HZ LYS 43 HZA LYS 43 7.117 -7.018 4.852 314 H SER 44 HN SER 44 3.870 -7.199 -0.915 315 HA SER 44 HA SER 44 1.690 -5.235 -1.383 316 1HB SER 44 HBR SER 44 1.762 -8.149 -2.208 317 2HB SER 44 HBS SER 44 0.560 -6.904 -2.652 318 HG SER 44 HG SER 44 2.123 -7.465 -4.294 319 H LEU 45 HN LEU 45 -0.185 -5.360 -0.282 320 HA LEU 45 HA LEU 45 -0.571 -7.471 1.721 321 1HB LEU 45 HBS LEU 45 -1.194 -5.232 3.229 322 2HB LEU 45 HBR LEU 45 0.182 -6.285 3.435 323 HG LEU 45 HG LEU 45 1.210 -4.449 1.682 324 1HD1 LEU 45 HMD LEU 45 -1.305 -3.699 1.733 325 2HD1 LEU 45 HMD LEU 45 -0.802 -2.849 3.219 326 3HD1 LEU 45 HMD LEU 45 -0.020 -2.467 1.661 327 1HD2 LEU 45 HMD LEU 45 1.367 -4.940 4.416 328 2HD2 LEU 45 HMD LEU 45 2.347 -3.751 3.524 329 3HD2 LEU 45 HMD LEU 45 0.846 -3.240 4.337 330 H GLU 46 HN GLU 46 -2.556 -6.296 3.140 331 HA GLU 46 HA GLU 46 -4.742 -5.402 1.499 332 1HB GLU 46 HBR GLU 46 -5.908 -7.618 1.483 333 2HB GLU 46 HBS GLU 46 -4.692 -7.324 0.366 334 1HG GLU 46 HGS GLU 46 -3.353 -8.463 2.561 335 2HG GLU 46 HGR GLU 46 -4.747 -9.531 2.246 336 H SER 47 HN SER 47 -4.251 -7.914 4.024 337 HA SER 47 HA SER 47 -6.755 -7.337 5.241 338 1HB SER 47 HBR SER 47 -6.118 -8.895 6.959 339 2HB SER 47 HBS SER 47 -5.633 -9.525 5.358 340 HG SER 47 HG SER 47 -3.985 -8.064 7.258 341 H THR 48 HN THR 48 -3.608 -5.951 5.574 342 HA THR 48 HA THR 48 -4.488 -4.380 7.935 343 HB THR 48 HB THR 48 -2.136 -5.392 7.922 344 HG1 THR 48 HG1 THR 48 -1.692 -4.028 9.027 345 1HG2 THR 48 HMG THR 48 -1.923 -3.776 5.474 346 2HG2 THR 48 HMG THR 48 -0.601 -3.528 6.643 347 3HG2 THR 48 HMG THR 48 -0.954 -5.164 6.032 348 H THR 49 HN THR 49 -4.289 -2.074 7.843 349 HA THR 49 HA THR 49 -5.934 -1.138 5.803 350 HB THR 49 HB THR 49 -4.237 0.850 7.345 351 HG1 THR 49 HG1 THR 49 -5.025 0.432 9.014 352 1HG2 THR 49 HMG THR 49 -6.722 0.925 5.966 353 2HG2 THR 49 HMG THR 49 -7.049 1.191 7.698 354 3HG2 THR 49 HMG THR 49 -5.891 2.238 6.840 355 H LEU 50 HN LEU 50 -5.317 1.122 4.729 356 HA LEU 50 HA LEU 50 -2.606 1.030 3.523 357 1HB LEU 50 HBR LEU 50 -3.792 1.342 1.303 358 2HB LEU 50 HBS LEU 50 -3.849 -0.280 2.049 359 HG LEU 50 HG LEU 50 -6.182 0.847 2.942 360 1HD1 LEU 50 HMD LEU 50 -5.314 2.405 0.699 361 2HD1 LEU 50 HMD LEU 50 -6.722 1.429 0.210 362 3HD1 LEU 50 HMD LEU 50 -6.835 2.514 1.618 363 1HD2 LEU 50 HMD LEU 50 -5.331 -0.967 0.719 364 2HD2 LEU 50 HMD LEU 50 -6.278 -1.317 2.188 365 3HD2 LEU 50 HMD LEU 50 -7.045 -0.486 0.810 366 H ALA 51 HN ALA 51 -2.702 2.972 1.759 367 HA ALA 51 HA ALA 51 -3.764 5.419 3.017 368 1HB ALA 51 HMB ALA 51 -1.721 4.760 4.284 369 2HB ALA 51 HMB ALA 51 -0.790 4.902 2.771 370 3HB ALA 51 HMB ALA 51 -1.599 6.334 3.458 371 H ASP 52 HN ASP 52 -4.824 5.535 0.980 372 HA ASP 52 HA ASP 52 -3.292 5.683 -1.487 373 1HB ASP 52 HBS ASP 52 -5.401 6.401 -2.510 374 2HB ASP 52 HBR ASP 52 -5.501 4.840 -1.646 375 H LYS 53 HN LYS 53 -1.724 7.163 -1.171 376 HA LYS 53 HA LYS 53 -2.364 9.958 -0.558 377 1HB LYS 53 HBS LYS 53 -0.072 8.558 -0.327 378 2HB LYS 53 HBR LYS 53 0.158 9.242 -1.962 379 1HG LYS 53 HGR LYS 53 -0.793 11.319 -0.215 380 2HG LYS 53 HGS LYS 53 0.584 10.493 0.568 381 1HD LYS 53 HDS LYS 53 2.074 11.078 -1.054 382 2HD LYS 53 HDR LYS 53 0.855 11.185 -2.293 383 1HE LYS 53 HES LYS 53 0.650 13.365 -2.038 384 2HE LYS 53 HER LYS 53 0.325 13.160 -0.294 385 1HZ LYS 53 HZC LYS 53 3.021 13.153 -1.459 386 2HZ LYS 53 HZA LYS 53 2.313 14.483 -0.828 387 3HZ LYS 53 HZB LYS 53 2.628 13.194 0.125 388 H ASP 54 HN ASP 54 -1.585 11.605 -2.193 389 HA ASP 54 HA ASP 54 -3.432 11.467 -4.279 390 1HB ASP 54 HBR ASP 54 -2.485 13.506 -3.105 391 2HB ASP 54 HBS ASP 54 -1.138 13.408 -4.276 392 H GLY 55 HN GLY 55 -3.179 9.668 -5.495 393 1HA GLY 55 HAR GLY 55 -2.712 9.357 -7.859 394 2HA GLY 55 HAS GLY 55 -1.045 9.917 -7.565 395 H GLU 56 HN GLU 56 -1.202 8.313 -4.931 396 HA GLU 56 HA GLU 56 -0.881 5.543 -5.928 397 1HB GLU 56 HBS GLU 56 1.278 7.277 -4.801 398 2HB GLU 56 HBR GLU 56 1.480 5.635 -5.085 399 1HG GLU 56 HGS GLU 56 0.997 6.101 -7.549 400 2HG GLU 56 HGR GLU 56 0.989 7.848 -7.184 401 H ILE 57 HN ILE 57 0.565 4.522 -3.890 402 HA ILE 57 HA ILE 57 -1.116 4.956 -1.486 403 HB ILE 57 HB ILE 57 -1.946 2.638 -1.610 404 1HG1 ILE 57 HG1 ILE 57 -0.652 2.478 -4.359 405 2HG1 ILE 57 HG1 ILE 57 0.043 1.776 -2.870 406 1HG2 ILE 57 HMG ILE 57 -2.517 4.318 -4.052 407 2HG2 ILE 57 HMG ILE 57 -3.417 2.833 -3.647 408 3HG2 ILE 57 HMG ILE 57 -3.442 4.223 -2.529 409 1HD1 ILE 57 HMD ILE 57 -2.750 1.011 -3.581 410 2HD1 ILE 57 HMD ILE 57 -1.426 0.352 -4.579 411 3HD1 ILE 57 HMD ILE 57 -1.450 0.056 -2.819 412 OH TYR 58 OH TYR 58 4.149 8.255 -1.820 413 H TYR 58 HN TYR 58 -0.287 4.151 0.372 414 HA TYR 58 HA TYR 58 1.868 2.188 0.186 415 1HB TYR 58 HBR TYR 58 2.239 4.237 2.346 416 2HB TYR 58 HBS TYR 58 3.432 3.188 1.536 417 HD1 TYR 58 HD1 TYR 58 3.668 3.796 -1.123 418 HD2 TYR 58 HD2 TYR 58 2.385 6.488 1.910 419 HE1 TYR 58 HE1 TYR 58 4.436 5.691 -2.486 420 HE2 TYR 58 HE2 TYR 58 3.120 8.390 0.545 421 HH TYR 58 HH TYR 58 3.726 8.022 -2.796 422 H CYS 59 HN CYS 59 2.313 1.614 2.741 423 HA CYS 59 HA CYS 59 -0.340 0.413 3.113 424 1HB CYS 59 HBS CYS 59 0.687 -1.602 3.612 425 2HB CYS 59 HBR CYS 59 1.499 -0.904 2.191 426 H LYS 60 HN LYS 60 -0.777 -0.693 5.212 427 HA LYS 60 HA LYS 60 -0.513 1.251 7.428 428 1HB LYS 60 HBS LYS 60 -2.669 -0.001 6.995 429 2HB LYS 60 HBR LYS 60 -1.804 -1.494 7.460 430 1HG LYS 60 HGR LYS 60 -1.791 0.864 9.331 431 2HG LYS 60 HGS LYS 60 -3.251 -0.159 9.218 432 1HD LYS 60 HDS LYS 60 -2.271 -1.959 10.158 433 2HD LYS 60 HDR LYS 60 -0.702 -1.593 9.495 434 1HE LYS 60 HES LYS 60 -0.462 0.261 11.137 435 2HE LYS 60 HER LYS 60 -1.996 -0.286 11.870 436 1HZ LYS 60 HZA LYS 60 -0.390 -2.494 11.625 437 2HZ LYS 60 HZB LYS 60 0.576 -1.321 12.223 438 3HZ LYS 60 HZC LYS 60 -0.804 -1.718 13.001 439 H GLY 61 HN GLY 61 0.961 -1.542 6.061 440 1HA GLY 61 HAR GLY 61 2.588 -2.397 8.244 441 2HA GLY 61 HAS GLY 61 2.996 -2.503 6.511 442 H CYS 62 HN CYS 62 2.377 0.597 6.598 443 HA CYS 62 HA CYS 62 5.213 1.231 7.073 444 1HB CYS 62 HBS CYS 62 3.193 1.781 5.007 445 2HB CYS 62 HBR CYS 62 4.154 3.212 5.474 446 OH TYR 63 OH TYR 63 -1.511 6.842 13.469 447 H TYR 63 HN TYR 63 1.971 2.694 7.336 448 HA TYR 63 HA TYR 63 2.651 4.769 9.181 449 1HB TYR 63 HBS TYR 63 0.488 4.713 8.071 450 2HB TYR 63 HBR TYR 63 0.094 3.154 8.850 451 HD1 TYR 63 HD2 TYR 63 1.398 6.454 10.073 452 HD2 TYR 63 HD1 TYR 63 -1.499 3.375 10.540 453 HE1 TYR 63 HE2 TYR 63 0.511 7.601 12.053 454 HE2 TYR 63 HE1 TYR 63 -2.395 4.512 12.526 455 HH TYR 63 HH TYR 63 -2.542 6.499 13.535 456 H ALA 64 HN ALA 64 2.587 1.332 9.405 457 HA ALA 64 HA ALA 64 2.764 1.359 12.328 458 1HB ALA 64 HMB ALA 64 1.675 -0.462 10.989 459 2HB ALA 64 HMB ALA 64 3.298 -0.926 10.418 460 3HB ALA 64 HMB ALA 64 2.908 -1.005 12.155 461 H LYS 65 HN LYS 65 4.904 0.584 9.563 462 HA LYS 65 HA LYS 65 7.076 -0.279 11.069 463 1HB LYS 65 HBS LYS 65 6.842 -0.642 8.649 464 2HB LYS 65 HBR LYS 65 7.156 1.094 8.361 465 1HG LYS 65 HGR LYS 65 9.398 0.879 8.685 466 2HG LYS 65 HGS LYS 65 9.205 -0.358 9.960 467 1HD LYS 65 HDS LYS 65 8.976 -0.802 6.981 468 2HD LYS 65 HDR LYS 65 10.336 -1.211 7.991 469 1HE LYS 65 HES LYS 65 9.375 -3.051 8.849 470 2HE LYS 65 HER LYS 65 7.755 -2.301 8.883 471 1HZ LYS 65 HZB LYS 65 9.096 -3.240 6.443 472 2HZ LYS 65 HZC LYS 65 7.975 -4.096 7.267 473 3HZ LYS 65 HZA LYS 65 7.567 -2.680 6.562 474 H ASN 66 HN ASN 66 5.918 2.920 10.580 475 HA ASN 66 HA ASN 66 8.245 4.394 10.859 476 1HB ASN 66 HBR ASN 66 6.940 6.262 11.361 477 2HB ASN 66 HBS ASN 66 5.978 5.238 10.255 478 1HD2 ASN 66 HD2 ASN 66 4.001 6.595 13.240 479 2HD2 ASN 66 HD2 ASN 66 5.173 7.356 12.217 480 H PHE 67 HN PHE 67 6.753 2.373 13.153 481 HA PHE 67 HA PHE 67 7.433 3.842 15.504 482 1HB PHE 67 HBS PHE 67 5.624 2.003 15.269 483 2HB PHE 67 HBR PHE 67 6.967 0.846 15.494 484 HD1 PHE 67 HD1 PHE 67 5.762 4.027 16.943 485 HD2 PHE 67 HD2 PHE 67 7.333 0.151 17.757 486 HE1 PHE 67 HE1 PHE 67 5.517 4.455 19.346 487 HE2 PHE 67 HE2 PHE 67 7.100 0.559 20.185 488 HZ PHE 67 HZ PHE 67 6.128 2.700 20.968 489 H GLY 68 HN GLY 68 9.077 1.420 13.574 490 1HA GLY 68 HAR GLY 68 11.245 1.210 15.628 491 2HA GLY 68 HAS GLY 68 10.737 -0.124 14.555 492 HA PRO 69 HA PRO 69 13.588 3.262 12.406 493 1HB PRO 69 HBR PRO 69 15.672 3.131 14.272 494 2HB PRO 69 HBS PRO 69 15.008 4.465 13.583 495 1HG PRO 69 HGS PRO 69 14.676 3.750 16.109 496 2HG PRO 69 HGR PRO 69 13.702 4.833 15.296 497 1HD PRO 69 HDS PRO 69 13.124 2.195 16.046 498 2HD PRO 69 HDR PRO 69 12.072 3.387 15.587 499 H LYS 70 HN LYS 70 14.365 0.439 14.175 500 HA LYS 70 HA LYS 70 16.716 -0.250 12.794 501 1HB LYS 70 HBR LYS 70 15.927 -1.234 14.957 502 2HB LYS 70 HBS LYS 70 14.733 -2.186 14.030 503 1HG LYS 70 HGR LYS 70 16.694 -3.548 14.554 504 2HG LYS 70 HGS LYS 70 16.574 -3.276 12.792 505 1HD LYS 70 HDS LYS 70 18.390 -1.901 12.711 506 2HD LYS 70 HDR LYS 70 18.204 -1.370 14.359 507 1HE LYS 70 HES LYS 70 18.743 -4.040 14.696 508 2HE LYS 70 HER LYS 70 19.740 -3.588 13.284 509 1HZ LYS 70 HZB LYS 70 19.720 -2.106 15.821 510 2HZ LYS 70 HZC LYS 70 20.825 -3.247 15.440 511 3HZ LYS 70 HZA LYS 70 20.727 -1.877 14.556 512 H GLY 71 HN GLY 71 17.161 -1.710 11.167 513 1HA GLY 71 HAR GLY 71 15.478 -3.157 9.473 514 2HA GLY 71 HAS GLY 71 15.339 -1.456 8.955 515 H PHE 72 HN PHE 72 16.737 -0.811 7.485 516 HA PHE 72 HA PHE 72 19.351 -2.196 7.211 517 1HB PHE 72 HBR PHE 72 17.594 -0.823 5.269 518 2HB PHE 72 HBS PHE 72 19.306 -0.314 5.193 519 HD1 PHE 72 HD2 PHE 72 21.064 -2.025 4.578 520 HD2 PHE 72 HD1 PHE 72 16.905 -2.942 4.688 521 HE1 PHE 72 HE2 PHE 72 21.504 -4.140 3.375 522 HE2 PHE 72 HE1 PHE 72 17.316 -5.048 3.499 523 HZ PHE 72 HZ PHE 72 19.622 -5.679 2.894 524 H GLY 73 HN GLY 73 21.067 -0.507 6.405 525 1HA GLY 73 HAS GLY 73 20.820 2.072 7.850 526 2HA GLY 73 HAR GLY 73 22.269 1.072 8.138 527 H PHE 74 HN PHE 74 21.445 3.712 6.623 528 HA PHE 74 HA PHE 74 22.945 3.192 4.117 529 1HB PHE 74 HBS PHE 74 20.849 4.724 4.151 530 2HB PHE 74 HBR PHE 74 21.908 5.912 4.967 531 HD1 PHE 74 HD1 PHE 74 21.502 3.818 1.985 532 HD2 PHE 74 HD2 PHE 74 23.530 7.182 3.637 533 HE1 PHE 74 HE1 PHE 74 22.290 4.416 -0.259 534 HE2 PHE 74 HE2 PHE 74 24.341 7.805 1.385 535 HZ PHE 74 HZ PHE 74 23.661 6.444 -0.572 536 H GLY 75 HN GLY 75 25.019 2.965 4.585 537 1HA GLY 75 HAR GLY 75 26.406 5.085 6.149 538 2HA GLY 75 HAS GLY 75 26.519 3.381 6.661 539 H GLN 76 HN GLN 76 26.896 5.427 3.741 540 HA GLN 76 HA GLN 76 29.437 4.019 3.144 541 1HB GLN 76 HBR GLN 76 26.944 3.942 1.584 542 2HB GLN 76 HBS GLN 76 28.401 4.388 0.652 543 1HG GLN 76 HGS GLN 76 29.370 2.344 0.912 544 2HG GLN 76 HGR GLN 76 28.595 2.053 2.495 545 1HE2 GLN 76 HE2 GLN 76 26.877 0.877 -1.029 546 2HE2 GLN 76 HE2 GLN 76 28.240 1.944 -0.994 547 H GLY 77 HN GLY 77 28.493 6.735 4.151 548 1HA GLY 77 HAS GLY 77 30.068 8.424 2.297 549 2HA GLY 77 HAR GLY 77 28.337 8.803 2.509 550 H ALA 78 HN ALA 78 29.796 10.801 3.194 551 HA ALA 78 HA ALA 78 28.991 11.271 5.827 552 1HB ALA 78 HMB ALA 78 31.955 10.732 5.546 553 2HB ALA 78 HMB ALA 78 31.239 11.662 6.886 554 3HB ALA 78 HMB ALA 78 30.788 9.955 6.646 555 H GLY 79 HN GLY 79 31.842 12.192 3.848 556 1HA GLY 79 HAR GLY 79 31.457 13.993 2.209 557 2HA GLY 79 HAS GLY 79 30.605 14.890 3.494 558 H ALA 80 HN ALA 80 33.679 13.948 2.160 559 HA ALA 80 HA ALA 80 34.954 16.253 3.454 560 1HB ALA 80 HMB ALA 80 35.793 13.393 3.989 561 2HB ALA 80 HMB ALA 80 36.812 14.820 4.305 562 3HB ALA 80 HMB ALA 80 35.267 14.620 5.169 563 H LEU 81 HN LEU 81 35.580 17.190 1.635 564 HA LEU 81 HA LEU 81 36.927 17.661 -0.146 565 1HB LEU 81 HBR LEU 81 38.499 15.282 0.884 566 2HB LEU 81 HBS LEU 81 39.100 16.623 -0.133 567 HG LEU 81 HG LEU 81 37.955 17.480 2.433 568 1HD1 LEU 81 HMD LEU 81 39.068 15.259 2.974 569 2HD1 LEU 81 HMD LEU 81 40.598 16.006 2.451 570 3HD1 LEU 81 HMD LEU 81 39.701 16.688 3.832 571 1HD2 LEU 81 HMD LEU 81 39.949 18.182 0.448 572 2HD2 LEU 81 HMD LEU 81 39.168 19.198 1.687 573 3HD2 LEU 81 HMD LEU 81 40.628 18.262 2.094 574 H ILE 82 HN ILE 82 35.598 17.307 -1.830 575 HA ILE 82 HA ILE 82 34.775 14.694 -2.636 576 HB ILE 82 HB ILE 82 34.532 17.300 -4.210 577 1HG1 ILE 82 HG1 ILE 82 33.804 17.807 -2.006 578 2HG1 ILE 82 HG1 ILE 82 32.339 17.574 -3.002 579 1HG2 ILE 82 HMG ILE 82 33.039 14.690 -4.266 580 2HG2 ILE 82 HMG ILE 82 32.299 16.205 -4.850 581 3HG2 ILE 82 HMG ILE 82 33.794 15.593 -5.606 582 1HD1 ILE 82 HMD ILE 82 33.095 15.077 -1.782 583 2HD1 ILE 82 HMD ILE 82 32.981 16.354 -0.542 584 3HD1 ILE 82 HMD ILE 82 31.590 16.019 -1.606 585 H HIS 83 HN HIS 83 34.930 13.972 -4.942 586 HA HIS 83 HA HIS 83 37.723 14.113 -5.898 587 1HB HIS 83 HBR HIS 83 36.374 11.895 -5.808 588 2HB HIS 83 HBS HIS 83 35.517 12.529 -7.243 589 HD1 HIS 83 HD1 HIS 83 38.721 10.904 -6.212 590 HD2 HIS 83 HD2 HIS 83 37.191 12.929 -9.514 591 HE1 HIS 83 HE1 HIS 83 40.204 10.322 -8.147 592 HE2 HIS 83 HE2 HIS 83 39.269 11.527 -10.153 593 H SER 84 HN SER 84 38.299 15.545 -7.323 594 HA SER 84 HA SER 84 36.757 15.920 -9.711 595 1HB SER 84 HBS SER 84 36.832 18.478 -9.526 596 2HB SER 84 HBR SER 84 35.518 17.597 -8.692 597 HG SER 84 HG SER 84 36.810 17.594 -6.757 598 H GLN 85 HN GLN 85 39.055 18.106 -8.077 599 HA GLN 85 HA GLN 85 41.128 18.842 -8.667 600 1HB GLN 85 HBR GLN 85 41.459 16.189 -9.000 601 2HB GLN 85 HBS GLN 85 41.696 16.749 -10.679 602 1HG GLN 85 HGS GLN 85 43.238 18.537 -9.405 603 2HG GLN 85 HGR GLN 85 43.357 17.179 -8.251 604 1HE2 GLN 85 HE2 GLN 85 45.802 15.581 -10.047 605 2HE2 GLN 85 HE2 GLN 85 45.074 16.003 -8.533 No H/Q in entry = 605
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