NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | position | program | type |
1994 | 1bal | 2546 | cing | recoord | dress | 1-original | 10 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Raw file had 398 H/Q atoms Start of MODEL 1 1 OH TYR 1 OH TYR 1 21.948 0.012 11.836 2 1H TYR 1 HT1 TYR 1 21.142 -3.296 7.652 3 2H TYR 1 HT3 TYR 1 20.117 -1.956 7.849 4 3H TYR 1 HT2 TYR 1 19.575 -3.321 6.998 5 HA TYR 1 HA TYR 1 20.090 -1.902 5.289 6 1HB TYR 1 HB2 TYR 1 22.717 -0.962 5.829 7 2HB TYR 1 HB1 TYR 1 21.233 -0.017 5.744 8 HD1 TYR 1 HD1 TYR 1 23.176 -2.198 8.080 9 HD2 TYR 1 HD2 TYR 1 20.391 0.996 7.700 10 HE1 TYR 1 HE1 TYR 1 23.277 -1.821 10.500 11 HE2 TYR 1 HE2 TYR 1 20.492 1.371 10.120 12 HH TYR 1 HH TYR 1 21.880 -0.841 12.271 13 H ALA 2 HN ALA 2 22.111 -1.902 3.719 14 HA ALA 2 HA ALA 2 23.651 -4.426 4.027 15 1HB ALA 2 HB3 ALA 2 21.922 -3.753 1.631 16 2HB ALA 2 HB2 ALA 2 23.048 -5.104 1.711 17 3HB ALA 2 HB1 ALA 2 21.646 -5.063 2.775 18 H SER 3 HN SER 3 23.783 -1.263 3.580 19 HA SER 3 HA SER 3 26.353 -1.433 2.141 20 1HB SER 3 HB2 SER 3 24.574 0.724 1.122 21 2HB SER 3 HB1 SER 3 25.747 -0.280 0.248 22 HG SER 3 HG1 SER 3 23.376 -0.729 -0.024 23 H LEU 4 HN LEU 4 26.466 1.419 1.698 24 HA LEU 4 HA LEU 4 26.967 2.239 4.505 25 1HB LEU 4 HB2 LEU 4 27.697 3.824 2.048 26 2HB LEU 4 HB1 LEU 4 28.457 3.854 3.635 27 HG LEU 4 HG LEU 4 28.531 1.575 1.629 28 1HD1 LEU 4 HD11 LEU 4 30.063 3.667 1.433 29 2HD1 LEU 4 HD13 LEU 4 30.854 3.049 2.879 30 3HD1 LEU 4 HD12 LEU 4 30.835 2.084 1.406 31 1HD2 LEU 4 HD22 LEU 4 29.302 1.756 4.541 32 2HD2 LEU 4 HD21 LEU 4 28.425 0.473 3.714 33 3HD2 LEU 4 HD23 LEU 4 30.157 0.660 3.460 34 H GLU 5 HN GLU 5 25.136 3.206 1.656 35 HA GLU 5 HA GLU 5 23.934 5.462 3.166 36 1HB GLU 5 HB2 GLU 5 24.730 5.698 0.762 37 2HB GLU 5 HB1 GLU 5 23.384 4.662 0.304 38 1HG GLU 5 HG2 GLU 5 22.139 6.490 1.941 39 2HG GLU 5 HG1 GLU 5 23.370 7.486 1.167 40 H GLU 6 HN GLU 6 23.187 2.296 1.939 41 HA GLU 6 HA GLU 6 20.419 2.240 1.818 42 1HB GLU 6 HB2 GLU 6 22.459 0.329 2.081 43 2HB GLU 6 HB1 GLU 6 21.337 -0.010 3.394 44 1HG GLU 6 HG2 GLU 6 20.574 -1.233 1.443 45 2HG GLU 6 HG1 GLU 6 19.455 0.102 1.702 46 H GLN 7 HN GLN 7 18.756 2.465 3.210 47 HA GLN 7 HA GLN 7 19.424 3.164 6.015 48 1HB GLN 7 HB2 GLN 7 16.824 3.691 5.927 49 2HB GLN 7 HB1 GLN 7 17.992 4.804 5.226 50 1HG GLN 7 HG2 GLN 7 16.047 4.236 3.701 51 2HG GLN 7 HG1 GLN 7 17.631 3.895 3.009 52 1HE2 GLN 7 HE22 GLN 7 15.093 0.821 3.908 53 2HE2 GLN 7 HE21 GLN 7 14.743 2.401 4.421 54 H ASN 8 HN ASN 8 17.266 2.521 7.434 55 HA ASN 8 HA ASN 8 17.478 -0.387 7.642 56 1HB ASN 8 HB2 ASN 8 16.033 -0.113 9.624 57 2HB ASN 8 HB1 ASN 8 17.374 1.030 9.660 58 1HD2 ASN 8 HD22 ASN 8 14.417 3.192 8.114 59 2HD2 ASN 8 HD21 ASN 8 15.373 2.102 7.232 60 H ASN 9 HN ASN 9 14.469 0.127 8.664 61 HA ASN 9 HA ASN 9 13.134 -1.497 6.846 62 1HB ASN 9 HB2 ASN 9 11.953 0.884 8.304 63 2HB ASN 9 HB1 ASN 9 11.045 -0.477 7.651 64 1HD2 ASN 9 HD22 ASN 9 11.773 -1.118 11.281 65 2HD2 ASN 9 HD21 ASN 9 10.988 0.130 10.439 66 H ASP 10 HN ASP 10 11.722 -1.096 5.074 67 HA ASP 10 HA ASP 10 12.565 1.258 3.452 68 1HB ASP 10 HB2 ASP 10 11.134 -1.280 2.615 69 2HB ASP 10 HB1 ASP 10 11.703 -0.014 1.530 70 H ALA 11 HN ALA 11 9.781 -0.058 2.212 71 HA ALA 11 HA ALA 11 7.817 1.362 3.814 72 1HB ALA 11 HB3 ALA 11 8.951 3.245 2.632 73 2HB ALA 11 HB2 ALA 11 8.495 2.514 1.096 74 3HB ALA 11 HB1 ALA 11 7.252 3.096 2.200 75 H LEU 12 HN LEU 12 6.561 1.892 0.965 76 HA LEU 12 HA LEU 12 5.173 -0.717 0.901 77 1HB LEU 12 HB2 LEU 12 4.671 1.880 -0.575 78 2HB LEU 12 HB1 LEU 12 3.658 0.447 -0.713 79 HG LEU 12 HG LEU 12 4.261 1.414 2.047 80 1HD1 LEU 12 HD11 LEU 12 2.622 2.899 0.003 81 2HD1 LEU 12 HD13 LEU 12 2.131 2.918 1.694 82 3HD1 LEU 12 HD12 LEU 12 3.710 3.546 1.228 83 1HD2 LEU 12 HD23 LEU 12 2.782 -0.599 1.207 84 2HD2 LEU 12 HD22 LEU 12 2.198 0.406 2.530 85 3HD2 LEU 12 HD21 LEU 12 1.585 0.654 0.898 86 H SER 13 HN SER 13 4.418 -0.781 -1.786 87 HA SER 13 HA SER 13 6.957 -0.959 -3.304 88 1HB SER 13 HB2 SER 13 5.450 -3.294 -3.952 89 2HB SER 13 HB1 SER 13 7.013 -3.223 -3.112 90 HG SER 13 HG1 SER 13 5.758 -3.961 -1.538 91 HA PRO 14 HA PRO 14 4.674 0.461 -6.772 92 1HB PRO 14 HB2 PRO 14 5.331 -1.613 -8.637 93 2HB PRO 14 HB1 PRO 14 6.047 -0.007 -8.507 94 1HG PRO 14 HG2 PRO 14 7.213 -2.559 -7.722 95 2HG PRO 14 HG1 PRO 14 7.968 -0.965 -7.687 96 1HD PRO 14 HD1 PRO 14 7.084 -2.506 -5.440 97 2HD PRO 14 HD2 PRO 14 7.722 -0.854 -5.425 98 H ALA 15 HN ALA 15 4.484 -3.049 -6.329 99 HA ALA 15 HA ALA 15 2.133 -3.601 -7.765 100 1HB ALA 15 HB3 ALA 15 3.784 -5.008 -6.043 101 2HB ALA 15 HB2 ALA 15 2.237 -5.007 -5.201 102 3HB ALA 15 HB1 ALA 15 2.350 -5.650 -6.836 103 H ILE 16 HN ILE 16 2.502 -1.710 -4.943 104 HA ILE 16 HA ILE 16 0.091 -2.026 -3.561 105 HB ILE 16 HB ILE 16 1.959 -0.435 -2.974 106 1HG1 ILE 16 HG12 ILE 16 -0.857 0.703 -3.062 107 2HG1 ILE 16 HG11 ILE 16 -0.225 -0.365 -1.815 108 1HG2 ILE 16 HG21 ILE 16 1.874 0.537 -5.392 109 2HG2 ILE 16 HG23 ILE 16 0.555 1.530 -4.778 110 3HG2 ILE 16 HG22 ILE 16 2.157 1.650 -4.056 111 1HD1 ILE 16 HD1 ILE 16 1.657 1.453 -1.580 112 2HD1 ILE 16 HD3 ILE 16 0.497 2.503 -2.389 113 3HD1 ILE 16 HD2 ILE 16 0.083 1.755 -0.850 114 NH1 ARG 17 NH1 ARG 17 -2.009 4.855 -5.911 115 NH2 ARG 17 NH2 ARG 17 -3.479 5.270 -7.610 116 H ARG 17 HN ARG 17 0.604 -0.687 -6.722 117 HA ARG 17 HA ARG 17 -2.054 0.556 -6.853 118 1HB ARG 17 HB2 ARG 17 0.245 0.212 -8.755 119 2HB ARG 17 HB1 ARG 17 -1.337 0.656 -9.384 120 1HG ARG 17 HG2 ARG 17 -0.395 2.179 -7.002 121 2HG ARG 17 HG1 ARG 17 0.457 2.487 -8.509 122 1HD ARG 17 HD2 ARG 17 -1.643 3.016 -9.643 123 2HD ARG 17 HD1 ARG 17 -2.565 2.580 -8.205 124 HE ARG 17 HE ARG 17 -0.712 4.926 -8.333 125 1HH1 ARG 17 HH11 ARG 17 -1.116 4.515 -5.614 126 2HH1 ARG 17 HH12 ARG 17 -2.657 5.208 -5.237 127 1HH2 ARG 17 HH21 ARG 17 -3.687 5.240 -8.588 128 2HH2 ARG 17 HH22 ARG 17 -4.152 5.630 -6.965 129 NH1 ARG 18 NH2 ARG 18 -0.773 -4.432 -14.725 130 NH2 ARG 18 NH1 ARG 18 -1.178 -2.183 -14.783 131 H ARG 18 HN ARG 18 -0.450 -2.114 -8.580 132 HA ARG 18 HA ARG 18 -2.907 -3.079 -9.747 133 1HB ARG 18 HB2 ARG 18 -0.108 -4.107 -9.494 134 2HB ARG 18 HB1 ARG 18 -1.376 -5.232 -9.970 135 1HG ARG 18 HG2 ARG 18 -1.258 -2.566 -11.339 136 2HG ARG 18 HG1 ARG 18 -0.076 -3.787 -11.794 137 1HD ARG 18 HD2 ARG 18 -1.756 -5.313 -12.503 138 2HD ARG 18 HD1 ARG 18 -3.026 -4.441 -11.649 139 HE ARG 18 HE ARG 18 -3.252 -3.105 -13.570 140 1HH1 ARG 18 HH21 ARG 18 -0.996 -5.332 -14.351 141 2HH1 ARG 18 HH22 ARG 18 -0.046 -4.338 -15.404 142 1HH2 ARG 18 HH11 ARG 18 -1.703 -1.398 -14.453 143 2HH2 ARG 18 HH12 ARG 18 -0.458 -2.051 -15.464 144 H LEU 19 HN LEU 19 -1.715 -3.206 -6.622 145 HA LEU 19 HA LEU 19 -2.371 -5.775 -5.682 146 1HB LEU 19 HB2 LEU 19 -1.326 -3.863 -4.373 147 2HB LEU 19 HB1 LEU 19 -2.951 -3.218 -4.172 148 HG LEU 19 HG LEU 19 -3.415 -5.764 -3.406 149 1HD1 LEU 19 HD12 LEU 19 -1.006 -6.361 -3.798 150 2HD1 LEU 19 HD11 LEU 19 -0.556 -5.208 -2.547 151 3HD1 LEU 19 HD13 LEU 19 -1.517 -6.624 -2.134 152 1HD2 LEU 19 HD21 LEU 19 -2.272 -3.482 -1.766 153 2HD2 LEU 19 HD23 LEU 19 -3.972 -3.865 -2.023 154 3HD2 LEU 19 HD22 LEU 19 -2.967 -4.930 -1.043 155 H LEU 20 HN LEU 20 -4.459 -3.125 -6.579 156 HA LEU 20 HA LEU 20 -6.860 -4.109 -5.339 157 1HB LEU 20 HB2 LEU 20 -6.243 -2.164 -7.532 158 2HB LEU 20 HB1 LEU 20 -7.906 -2.696 -7.310 159 HG LEU 20 HG LEU 20 -6.372 -1.859 -4.878 160 1HD1 LEU 20 HD11 LEU 20 -7.333 -0.045 -7.091 161 2HD1 LEU 20 HD13 LEU 20 -7.320 0.514 -5.421 162 3HD1 LEU 20 HD12 LEU 20 -5.818 0.021 -6.196 163 1HD2 LEU 20 HD22 LEU 20 -8.692 -2.758 -4.757 164 2HD2 LEU 20 HD21 LEU 20 -8.616 -1.086 -4.209 165 3HD2 LEU 20 HD23 LEU 20 -9.236 -1.460 -5.815 166 H ALA 21 HN ALA 21 -5.278 -4.774 -8.395 167 HA ALA 21 HA ALA 21 -7.552 -6.344 -9.397 168 1HB ALA 21 HB3 ALA 21 -4.991 -5.359 -10.457 169 2HB ALA 21 HB2 ALA 21 -5.429 -6.967 -11.028 170 3HB ALA 21 HB1 ALA 21 -6.525 -5.612 -11.284 171 H GLU 22 HN GLU 22 -4.384 -6.919 -7.979 172 HA GLU 22 HA GLU 22 -4.091 -9.672 -8.401 173 1HB GLU 22 HB2 GLU 22 -2.642 -7.903 -7.053 174 2HB GLU 22 HB1 GLU 22 -3.498 -8.593 -5.678 175 1HG GLU 22 HG2 GLU 22 -1.868 -10.136 -7.728 176 2HG GLU 22 HG1 GLU 22 -1.414 -9.835 -6.052 177 H HIS 23 HN HIS 23 -6.024 -8.019 -5.944 178 HA HIS 23 HA HIS 23 -7.042 -10.634 -4.978 179 1HB HIS 23 HB2 HIS 23 -7.633 -7.844 -3.955 180 2HB HIS 23 HB1 HIS 23 -8.040 -9.361 -3.155 181 HD1 HIS 23 HD1 HIS 23 -5.592 -10.843 -3.114 182 HD2 HIS 23 HD2 HIS 23 -5.420 -6.804 -2.765 183 HE1 HIS 23 HE1 HIS 23 -3.445 -10.398 -2.073 184 H ASN 24 HN ASN 24 -7.767 -8.588 -7.414 185 HA ASN 24 HA ASN 24 -9.687 -8.313 -8.742 186 1HB ASN 24 HB2 ASN 24 -9.741 -10.895 -7.979 187 2HB ASN 24 HB1 ASN 24 -11.221 -10.343 -7.199 188 1HD2 ASN 24 HD22 ASN 24 -10.989 -10.046 -11.302 189 2HD2 ASN 24 HD21 ASN 24 -9.571 -9.898 -10.383 190 H LEU 25 HN LEU 25 -9.366 -6.653 -6.490 191 HA LEU 25 HA LEU 25 -12.204 -6.249 -5.613 192 1HB LEU 25 HB2 LEU 25 -9.677 -5.383 -4.187 193 2HB LEU 25 HB1 LEU 25 -11.321 -5.193 -3.592 194 HG LEU 25 HG LEU 25 -9.979 -7.853 -4.208 195 1HD1 LEU 25 HD13 LEU 25 -9.109 -6.612 -2.186 196 2HD1 LEU 25 HD12 LEU 25 -10.742 -6.644 -1.531 197 3HD1 LEU 25 HD11 LEU 25 -9.872 -8.151 -1.800 198 1HD2 LEU 25 HD22 LEU 25 -12.742 -7.031 -3.360 199 2HD2 LEU 25 HD21 LEU 25 -12.253 -8.300 -4.477 200 3HD2 LEU 25 HD23 LEU 25 -12.083 -8.542 -2.742 201 H ASP 26 HN ASP 26 -13.123 -4.296 -5.980 202 HA ASP 26 HA ASP 26 -11.566 -2.388 -7.624 203 1HB ASP 26 HB2 ASP 26 -14.501 -2.734 -7.027 204 2HB ASP 26 HB1 ASP 26 -13.888 -1.283 -7.820 205 H ALA 27 HN ALA 27 -11.125 -0.303 -7.017 206 HA ALA 27 HA ALA 27 -11.078 0.269 -4.177 207 1HB ALA 27 HB1 ALA 27 -9.929 1.362 -6.576 208 2HB ALA 27 HB3 ALA 27 -10.654 2.662 -5.636 209 3HB ALA 27 HB2 ALA 27 -9.435 1.624 -4.906 210 H SER 28 HN SER 28 -13.513 0.428 -6.420 211 HA SER 28 HA SER 28 -14.836 2.867 -5.938 212 1HB SER 28 HB2 SER 28 -16.494 1.908 -7.174 213 2HB SER 28 HB1 SER 28 -15.452 0.473 -7.258 214 HG SER 28 HG1 SER 28 -17.401 1.120 -5.302 215 H ALA 29 HN ALA 29 -14.909 -0.135 -4.072 216 HA ALA 29 HA ALA 29 -16.769 0.965 -2.102 217 1HB ALA 29 HB2 ALA 29 -15.098 -1.560 -2.142 218 2HB ALA 29 HB1 ALA 29 -16.230 -1.156 -0.856 219 3HB ALA 29 HB3 ALA 29 -16.818 -1.422 -2.494 220 H ILE 30 HN ILE 30 -13.386 0.990 -2.619 221 HA ILE 30 HA ILE 30 -12.826 1.667 0.219 222 HB ILE 30 HB ILE 30 -10.865 1.417 -2.080 223 1HG1 ILE 30 HG12 ILE 30 -12.042 -0.698 -1.885 224 2HG1 ILE 30 HG11 ILE 30 -10.453 -0.898 -1.163 225 1HG2 ILE 30 HG23 ILE 30 -10.640 1.854 0.865 226 2HG2 ILE 30 HG22 ILE 30 -9.491 0.729 0.158 227 3HG2 ILE 30 HG21 ILE 30 -9.579 2.382 -0.433 228 1HD1 ILE 30 HD3 ILE 30 -11.662 -0.233 1.072 229 2HD1 ILE 30 HD2 ILE 30 -13.131 -0.656 0.203 230 3HD1 ILE 30 HD1 ILE 30 -11.873 -1.860 0.446 231 H LYS 31 HN LYS 31 -11.157 3.524 0.449 232 HA LYS 31 HA LYS 31 -11.693 5.721 -1.481 233 1HB LYS 31 HB2 LYS 31 -11.879 6.269 1.467 234 2HB LYS 31 HB1 LYS 31 -12.521 7.212 0.127 235 1HG LYS 31 HG2 LYS 31 -14.085 5.294 -0.374 236 2HG LYS 31 HG1 LYS 31 -13.528 4.522 1.106 237 1HD LYS 31 HD2 LYS 31 -14.301 6.417 2.440 238 2HD LYS 31 HD1 LYS 31 -14.742 7.301 0.984 239 1HE LYS 31 HE2 LYS 31 -16.707 6.193 2.064 240 2HE LYS 31 HE1 LYS 31 -16.427 5.622 0.424 241 1HZ LYS 31 HZ2 LYS 31 -14.930 4.043 2.181 242 2HZ LYS 31 HZ1 LYS 31 -16.518 4.131 2.777 243 3HZ LYS 31 HZ3 LYS 31 -16.233 3.582 1.195 244 H GLY 32 HN GLY 32 -9.934 6.954 -1.852 245 1HA GLY 32 HA2 GLY 32 -7.490 6.325 -0.290 246 2HA GLY 32 HA1 GLY 32 -7.524 7.136 -1.852 247 H THR 33 HN THR 33 -8.124 7.545 1.592 248 HA THR 33 HA THR 33 -8.425 10.462 1.288 249 HB THR 33 HB THR 33 -8.498 10.285 3.901 250 HG1 THR 33 HG1 THR 33 -8.319 7.644 2.904 251 1HG2 THR 33 HG23 THR 33 -10.456 9.004 1.988 252 2HG2 THR 33 HG22 THR 33 -10.732 8.895 3.724 253 3HG2 THR 33 HG21 THR 33 -10.662 10.470 2.941 254 H GLY 34 HN GLY 34 -5.925 9.303 0.443 255 1HA GLY 34 HA2 GLY 34 -3.881 9.636 2.427 256 2HA GLY 34 HA1 GLY 34 -3.617 9.670 0.685 257 H VAL 35 HN VAL 35 -2.108 11.357 2.086 258 HA VAL 35 HA VAL 35 -3.222 13.918 2.678 259 HB VAL 35 HB VAL 35 -0.435 13.092 1.837 260 1HG1 VAL 35 HG11 VAL 35 -1.586 15.775 2.619 261 2HG1 VAL 35 HG13 VAL 35 0.111 15.396 2.898 262 3HG1 VAL 35 HG12 VAL 35 -0.534 15.393 1.260 263 1HG2 VAL 35 HG21 VAL 35 -1.778 12.589 4.160 264 2HG2 VAL 35 HG23 VAL 35 -0.032 12.805 4.076 265 3HG2 VAL 35 HG22 VAL 35 -1.066 14.156 4.535 266 H GLY 36 HN GLY 36 -2.815 12.330 -0.273 267 1HA GLY 36 HA2 GLY 36 -3.593 14.782 -1.720 268 2HA GLY 36 HA1 GLY 36 -2.084 14.034 -2.235 269 H GLY 37 HN GLY 37 -5.093 12.503 -1.158 270 1HA GLY 37 HA2 GLY 37 -6.566 11.071 -2.304 271 2HA GLY 37 HA1 GLY 37 -5.970 11.773 -3.805 272 NH1 ARG 38 NH1 ARG 38 1.191 10.164 -6.231 273 NH2 ARG 38 NH2 ARG 38 1.507 7.901 -6.233 274 H ARG 38 HN ARG 38 -3.237 10.885 -2.390 275 HA ARG 38 HA ARG 38 -2.755 8.652 -4.088 276 1HB ARG 38 HB2 ARG 38 -1.302 10.167 -2.138 277 2HB ARG 38 HB1 ARG 38 -1.048 8.454 -1.823 278 1HG ARG 38 HG2 ARG 38 -0.398 8.092 -4.163 279 2HG ARG 38 HG1 ARG 38 -0.728 9.780 -4.536 280 1HD ARG 38 HD2 ARG 38 1.069 10.535 -3.126 281 2HD ARG 38 HD1 ARG 38 1.273 8.932 -2.421 282 HE ARG 38 HE ARG 38 2.913 8.930 -4.190 283 1HH1 ARG 38 HH11 ARG 38 1.238 11.035 -5.741 284 2HH1 ARG 38 HH12 ARG 38 0.864 10.139 -7.175 285 1HH2 ARG 38 HH21 ARG 38 1.792 7.076 -5.745 286 2HH2 ARG 38 HH22 ARG 38 1.186 7.838 -7.178 287 H LEU 39 HN LEU 39 -3.976 6.856 -3.949 288 HA LEU 39 HA LEU 39 -5.321 5.849 -1.704 289 1HB LEU 39 HB2 LEU 39 -5.803 4.939 -3.878 290 2HB LEU 39 HB1 LEU 39 -4.140 4.413 -4.093 291 HG LEU 39 HG LEU 39 -4.371 2.719 -2.378 292 1HD1 LEU 39 HD11 LEU 39 -6.958 4.172 -1.799 293 2HD1 LEU 39 HD13 LEU 39 -6.725 2.500 -1.297 294 3HD1 LEU 39 HD12 LEU 39 -5.662 3.761 -0.681 295 1HD2 LEU 39 HD21 LEU 39 -5.681 2.618 -4.750 296 2HD2 LEU 39 HD23 LEU 39 -5.678 1.283 -3.601 297 3HD2 LEU 39 HD22 LEU 39 -7.039 2.399 -3.649 298 H THR 40 HN THR 40 -4.454 5.398 0.223 299 HA THR 40 HA THR 40 -1.681 4.374 0.380 300 HB THR 40 HB THR 40 -1.936 4.788 2.834 301 HG1 THR 40 HG1 THR 40 -4.047 5.733 3.345 302 1HG2 THR 40 HG22 THR 40 -1.847 6.765 0.909 303 2HG2 THR 40 HG21 THR 40 -3.320 7.184 1.777 304 3HG2 THR 40 HG23 THR 40 -1.789 7.080 2.640 305 NH1 ARG 41 NH1 ARG 41 -2.658 -4.275 3.315 306 NH2 ARG 41 NH2 ARG 41 -1.247 -4.725 1.574 307 H ARG 41 HN ARG 41 -1.517 2.742 2.396 308 HA ARG 41 HA ARG 41 -3.105 0.398 1.536 309 1HB ARG 41 HB2 ARG 41 -0.563 0.386 1.901 310 2HB ARG 41 HB1 ARG 41 -0.926 0.425 3.623 311 1HG ARG 41 HG2 ARG 41 -2.271 -1.627 3.402 312 2HG ARG 41 HG1 ARG 41 -1.965 -1.655 1.669 313 1HD ARG 41 HD2 ARG 41 0.330 -2.150 1.961 314 2HD ARG 41 HD1 ARG 41 0.326 -1.605 3.637 315 HE ARG 41 HE ARG 41 -0.040 -3.903 4.060 316 1HH1 ARG 41 HH11 ARG 41 -2.812 -3.840 4.202 317 2HH1 ARG 41 HH12 ARG 41 -3.395 -4.788 2.875 318 1HH2 ARG 41 HH21 ARG 41 -0.345 -4.626 1.156 319 2HH2 ARG 41 HH22 ARG 41 -1.961 -5.245 1.105 320 H GLU 42 HN GLU 42 -3.134 2.753 3.967 321 HA GLU 42 HA GLU 42 -4.288 1.116 6.081 322 1HB GLU 42 HB2 GLU 42 -3.089 3.182 6.621 323 2HB GLU 42 HB1 GLU 42 -4.251 4.120 5.689 324 1HG GLU 42 HG2 GLU 42 -5.388 2.327 7.777 325 2HG GLU 42 HG1 GLU 42 -4.497 3.730 8.359 326 H ASP 43 HN ASP 43 -5.457 2.255 3.173 327 HA ASP 43 HA ASP 43 -8.242 2.576 4.143 328 1HB ASP 43 HB2 ASP 43 -6.870 3.070 1.503 329 2HB ASP 43 HB1 ASP 43 -8.628 3.039 1.627 330 H VAL 44 HN VAL 44 -6.249 0.447 2.181 331 HA VAL 44 HA VAL 44 -8.552 -1.275 1.527 332 HB VAL 44 HB VAL 44 -5.700 -2.048 1.017 333 1HG1 VAL 44 HG11 VAL 44 -7.984 -3.291 0.416 334 2HG1 VAL 44 HG13 VAL 44 -7.959 -2.175 -0.945 335 3HG1 VAL 44 HG12 VAL 44 -6.627 -3.301 -0.707 336 1HG2 VAL 44 HG21 VAL 44 -7.212 0.268 -0.149 337 2HG2 VAL 44 HG23 VAL 44 -5.494 0.130 0.210 338 3HG2 VAL 44 HG22 VAL 44 -6.165 -0.674 -1.207 339 H GLU 45 HN GLU 45 -6.325 -0.939 4.047 340 HA GLU 45 HA GLU 45 -5.917 -3.671 4.799 341 1HB GLU 45 HB2 GLU 45 -4.574 -1.891 5.775 342 2HB GLU 45 HB1 GLU 45 -6.007 -1.161 6.490 343 1HG GLU 45 HG2 GLU 45 -6.040 -2.650 8.215 344 2HG GLU 45 HG1 GLU 45 -5.676 -4.013 7.159 345 H LYS 46 HN LYS 46 -8.378 -1.306 5.754 346 HA LYS 46 HA LYS 46 -9.787 -3.221 7.440 347 1HB LYS 46 HB2 LYS 46 -10.681 -0.544 6.338 348 2HB LYS 46 HB1 LYS 46 -11.497 -1.452 7.607 349 1HG LYS 46 HG2 LYS 46 -8.822 -1.333 8.439 350 2HG LYS 46 HG1 LYS 46 -9.153 0.271 7.796 351 1HD LYS 46 HD2 LYS 46 -10.832 -1.190 9.864 352 2HD LYS 46 HD1 LYS 46 -9.748 0.157 10.189 353 1HE LYS 46 HE2 LYS 46 -11.293 1.165 8.147 354 2HE LYS 46 HE1 LYS 46 -12.454 0.167 9.013 355 1HZ LYS 46 HZ3 LYS 46 -11.009 1.522 10.936 356 2HZ LYS 46 HZ2 LYS 46 -11.373 2.670 9.739 357 3HZ LYS 46 HZ1 LYS 46 -12.622 1.789 10.477 358 H HIS 47 HN HIS 47 -9.403 -4.335 4.931 359 HA HIS 47 HA HIS 47 -12.215 -4.745 4.119 360 1HB HIS 47 HB2 HIS 47 -10.902 -2.906 2.704 361 2HB HIS 47 HB1 HIS 47 -10.273 -4.335 1.889 362 HD1 HIS 47 HD1 HIS 47 -13.559 -2.849 2.732 363 HD2 HIS 47 HD2 HIS 47 -11.996 -5.495 0.085 364 HE1 HIS 47 HE1 HIS 47 -15.381 -3.363 1.215 365 H LEU 48 HN LEU 48 -8.818 -5.583 3.571 366 HA LEU 48 HA LEU 48 -9.429 -8.194 2.464 367 1HB LEU 48 HB2 LEU 48 -6.872 -7.054 3.618 368 2HB LEU 48 HB1 LEU 48 -6.983 -8.602 2.789 369 HG LEU 48 HG LEU 48 -8.121 -6.208 1.404 370 1HD1 LEU 48 HD11 LEU 48 -5.155 -6.817 1.645 371 2HD1 LEU 48 HD13 LEU 48 -5.851 -5.692 0.484 372 3HD1 LEU 48 HD12 LEU 48 -5.966 -5.360 2.209 373 1HD2 LEU 48 HD23 LEU 48 -8.238 -8.523 0.468 374 2HD2 LEU 48 HD22 LEU 48 -7.312 -7.437 -0.563 375 3HD2 LEU 48 HD21 LEU 48 -6.478 -8.589 0.474 376 H ALA 49 HN ALA 49 -7.045 -8.843 4.588 377 HA ALA 49 HA ALA 49 -8.790 -9.552 6.870 378 1HB ALA 49 HB2 ALA 49 -8.843 -11.429 5.129 379 2HB ALA 49 HB1 ALA 49 -7.146 -11.696 5.518 380 3HB ALA 49 HB3 ALA 49 -8.377 -11.896 6.762 381 H LYS 50 HN LYS 50 -6.784 -11.510 7.788 382 HA LYS 50 HA LYS 50 -4.861 -9.541 8.880 383 1HB LYS 50 HB2 LYS 50 -5.173 -12.456 9.625 384 2HB LYS 50 HB1 LYS 50 -4.367 -11.198 10.554 385 1HG LYS 50 HG2 LYS 50 -6.834 -10.071 10.223 386 2HG LYS 50 HG1 LYS 50 -7.269 -11.775 10.263 387 1HD LYS 50 HD2 LYS 50 -5.561 -10.384 12.361 388 2HD LYS 50 HD1 LYS 50 -7.275 -10.732 12.537 389 1HE LYS 50 HE2 LYS 50 -5.120 -12.820 12.063 390 2HE LYS 50 HE1 LYS 50 -5.871 -12.476 13.616 391 1HZ LYS 50 HZ1 LYS 50 -7.887 -12.889 11.717 392 2HZ LYS 50 HZ3 LYS 50 -6.780 -14.172 11.603 393 3HZ LYS 50 HZ2 LYS 50 -7.520 -13.818 13.090 394 H ALA 51 HN ALA 51 -2.578 -10.499 9.253 395 HA ALA 51 HA ALA 51 -1.691 -12.167 6.963 396 1HB ALA 51 HB1 ALA 51 -1.538 -9.807 6.212 397 2HB ALA 51 HB3 ALA 51 -0.508 -9.449 7.593 398 3HB ALA 51 HB2 ALA 51 0.051 -10.555 6.342 Raw file had 398 H/Q atoms Start of MODEL 2 1 OH TYR 1 OH TYR 1 19.915 10.187 7.698 2 1H TYR 1 HT1 TYR 1 23.693 3.173 5.428 3 2H TYR 1 HT3 TYR 1 22.760 3.468 6.817 4 3H TYR 1 HT2 TYR 1 22.020 2.878 5.406 5 HA TYR 1 HA TYR 1 21.476 5.118 5.398 6 1HB TYR 1 HB2 TYR 1 23.688 5.394 7.058 7 2HB TYR 1 HB1 TYR 1 24.151 6.276 5.605 8 HD1 TYR 1 HD2 TYR 1 22.504 8.015 4.686 9 HD2 TYR 1 HD1 TYR 1 22.104 6.321 8.567 10 HE1 TYR 1 HE2 TYR 1 21.038 9.867 5.344 11 HE2 TYR 1 HE1 TYR 1 20.638 8.173 9.224 12 HH TYR 1 HH TYR 1 20.130 10.945 7.150 13 H ALA 2 HN ALA 2 23.615 3.158 3.838 14 HA ALA 2 HA ALA 2 24.367 5.000 1.683 15 1HB ALA 2 HB2 ALA 2 25.043 2.289 2.508 16 2HB ALA 2 HB1 ALA 2 24.778 2.395 0.771 17 3HB ALA 2 HB3 ALA 2 25.979 3.426 1.543 18 H SER 3 HN SER 3 23.273 5.337 -0.169 19 HA SER 3 HA SER 3 21.188 3.397 -0.998 20 1HB SER 3 HB2 SER 3 19.415 4.998 -1.042 21 2HB SER 3 HB1 SER 3 20.218 5.285 0.515 22 HG SER 3 HG1 SER 3 19.911 7.163 -0.962 23 H LEU 4 HN LEU 4 23.815 4.338 -2.015 24 HA LEU 4 HA LEU 4 23.323 6.015 -4.319 25 1HB LEU 4 HB2 LEU 4 25.591 4.444 -3.229 26 2HB LEU 4 HB1 LEU 4 25.600 4.647 -4.972 27 HG LEU 4 HG LEU 4 26.824 6.439 -3.571 28 1HD1 LEU 4 HD11 LEU 4 24.852 6.904 -5.777 29 2HD1 LEU 4 HD13 LEU 4 25.598 8.311 -5.029 30 3HD1 LEU 4 HD12 LEU 4 26.600 7.077 -5.782 31 1HD2 LEU 4 HD22 LEU 4 24.564 6.548 -2.096 32 2HD2 LEU 4 HD21 LEU 4 25.664 7.909 -2.248 33 3HD2 LEU 4 HD23 LEU 4 24.212 7.838 -3.237 34 H GLU 5 HN GLU 5 23.797 2.528 -3.900 35 HA GLU 5 HA GLU 5 22.566 2.118 -6.603 36 1HB GLU 5 HB2 GLU 5 24.106 -0.083 -5.349 37 2HB GLU 5 HB1 GLU 5 24.055 0.435 -7.030 38 1HG GLU 5 HG2 GLU 5 25.310 2.554 -6.205 39 2HG GLU 5 HG1 GLU 5 25.646 1.619 -4.750 40 H GLU 6 HN GLU 6 21.184 2.434 -4.021 41 HA GLU 6 HA GLU 6 19.670 -0.124 -4.116 42 1HB GLU 6 HB2 GLU 6 21.037 1.060 -1.727 43 2HB GLU 6 HB1 GLU 6 19.520 0.197 -1.500 44 1HG GLU 6 HG2 GLU 6 21.838 -0.981 -3.060 45 2HG GLU 6 HG1 GLU 6 21.643 -1.227 -1.326 46 H GLN 7 HN GLN 7 17.496 0.128 -3.867 47 HA GLN 7 HA GLN 7 16.441 2.842 -4.008 48 1HB GLN 7 HB2 GLN 7 15.423 0.107 -4.361 49 2HB GLN 7 HB1 GLN 7 14.254 1.214 -3.649 50 1HG GLN 7 HG2 GLN 7 14.417 2.729 -5.495 51 2HG GLN 7 HG1 GLN 7 15.866 1.937 -6.110 52 1HE2 GLN 7 HE22 GLN 7 14.040 -0.842 -7.501 53 2HE2 GLN 7 HE21 GLN 7 15.528 -0.439 -6.789 54 H ASN 8 HN ASN 8 15.196 3.910 -2.478 55 HA ASN 8 HA ASN 8 15.761 3.236 0.297 56 1HB ASN 8 HB2 ASN 8 13.826 5.321 -0.735 57 2HB ASN 8 HB1 ASN 8 14.621 5.287 0.836 58 1HD2 ASN 8 HD22 ASN 8 17.750 6.465 -0.419 59 2HD2 ASN 8 HD21 ASN 8 17.009 5.619 0.854 60 H ASN 9 HN ASN 9 12.996 4.348 1.000 61 HA ASN 9 HA ASN 9 11.108 2.280 0.250 62 1HB ASN 9 HB2 ASN 9 10.920 1.313 2.582 63 2HB ASN 9 HB1 ASN 9 12.403 0.883 1.731 64 1HD2 ASN 9 HD22 ASN 9 13.303 2.084 5.163 65 2HD2 ASN 9 HD21 ASN 9 12.331 0.831 4.559 66 H ASP 10 HN ASP 10 10.383 4.645 -0.101 67 HA ASP 10 HA ASP 10 9.600 6.312 2.051 68 1HB ASP 10 HB2 ASP 10 8.521 5.945 -0.738 69 2HB ASP 10 HB1 ASP 10 7.813 7.115 0.372 70 H ALA 11 HN ALA 11 6.814 5.517 0.326 71 HA ALA 11 HA ALA 11 5.783 3.777 2.521 72 1HB ALA 11 HB1 ALA 11 5.125 6.167 2.916 73 2HB ALA 11 HB3 ALA 11 4.279 6.141 1.372 74 3HB ALA 11 HB2 ALA 11 3.750 5.092 2.684 75 H LEU 12 HN LEU 12 4.255 5.337 -0.273 76 HA LEU 12 HA LEU 12 2.817 3.000 -1.057 77 1HB LEU 12 HB2 LEU 12 3.655 5.369 -2.752 78 2HB LEU 12 HB1 LEU 12 2.408 4.204 -3.176 79 HG LEU 12 HG LEU 12 2.213 5.597 -0.523 80 1HD1 LEU 12 HD12 LEU 12 1.413 6.804 -3.194 81 2HD1 LEU 12 HD11 LEU 12 0.990 7.462 -1.616 82 3HD1 LEU 12 HD13 LEU 12 2.674 7.416 -2.129 83 1HD2 LEU 12 HD21 LEU 12 0.192 4.694 -2.605 84 2HD2 LEU 12 HD23 LEU 12 0.621 3.807 -1.146 85 3HD2 LEU 12 HD22 LEU 12 -0.202 5.358 -1.023 86 H SER 13 HN SER 13 3.173 1.562 -2.817 87 HA SER 13 HA SER 13 5.873 1.570 -4.016 88 1HB SER 13 HB2 SER 13 5.133 -0.136 -1.831 89 2HB SER 13 HB1 SER 13 5.399 -1.133 -3.275 90 HG SER 13 HG1 SER 13 7.196 0.217 -1.801 91 HA PRO 14 HA PRO 14 3.955 0.054 -7.660 92 1HB PRO 14 HB2 PRO 14 5.586 -2.280 -8.061 93 2HB PRO 14 HB1 PRO 14 5.687 -0.726 -8.889 94 1HG PRO 14 HG2 PRO 14 7.480 -1.784 -6.859 95 2HG PRO 14 HG1 PRO 14 7.620 -0.262 -7.740 96 1HD PRO 14 HD1 PRO 14 6.914 -0.601 -4.986 97 2HD PRO 14 HD2 PRO 14 6.926 0.909 -5.913 98 H ALA 15 HN ALA 15 4.686 -2.324 -5.179 99 HA ALA 15 HA ALA 15 3.033 -4.451 -6.014 100 1HB ALA 15 HB3 ALA 15 3.683 -3.451 -3.233 101 2HB ALA 15 HB2 ALA 15 2.838 -4.963 -3.544 102 3HB ALA 15 HB1 ALA 15 4.488 -4.744 -4.116 103 H ILE 16 HN ILE 16 2.223 -1.420 -4.468 104 HA ILE 16 HA ILE 16 -0.421 -1.976 -3.636 105 HB ILE 16 HB ILE 16 1.062 0.185 -3.396 106 1HG1 ILE 16 HG12 ILE 16 -1.953 0.197 -3.784 107 2HG1 ILE 16 HG11 ILE 16 -1.089 -0.092 -2.277 108 1HG2 ILE 16 HG21 ILE 16 0.920 0.441 -5.989 109 2HG2 ILE 16 HG23 ILE 16 -0.694 1.077 -5.682 110 3HG2 ILE 16 HG22 ILE 16 0.715 1.880 -4.996 111 1HD1 ILE 16 HD2 ILE 16 -0.015 2.273 -2.802 112 2HD1 ILE 16 HD1 ILE 16 -1.462 2.481 -3.783 113 3HD1 ILE 16 HD3 ILE 16 -1.606 2.174 -2.056 114 NH1 ARG 17 NH1 ARG 17 3.776 0.547 -10.697 115 NH2 ARG 17 NH2 ARG 17 2.976 0.289 -12.821 116 H ARG 17 HN ARG 17 0.894 -1.624 -6.803 117 HA ARG 17 HA ARG 17 -1.726 -1.156 -8.062 118 1HB ARG 17 HB2 ARG 17 0.849 -1.880 -9.465 119 2HB ARG 17 HB1 ARG 17 -0.533 -1.007 -10.119 120 1HG ARG 17 HG2 ARG 17 -0.028 0.690 -8.169 121 2HG ARG 17 HG1 ARG 17 1.569 -0.049 -8.191 122 1HD ARG 17 HD2 ARG 17 0.174 1.482 -10.386 123 2HD ARG 17 HD1 ARG 17 1.796 1.720 -9.737 124 HE ARG 17 HE ARG 17 1.077 -0.675 -11.383 125 1HH1 ARG 17 HH11 ARG 17 3.602 0.553 -9.712 126 2HH1 ARG 17 HH12 ARG 17 4.696 0.722 -11.044 127 1HH2 ARG 17 HH21 ARG 17 2.204 0.102 -13.429 128 2HH2 ARG 17 HH22 ARG 17 3.884 0.460 -13.205 129 NH1 ARG 18 NH1 ARG 18 0.604 -6.109 -13.574 130 NH2 ARG 18 NH2 ARG 18 -1.394 -5.721 -12.538 131 H ARG 18 HN ARG 18 0.654 -3.770 -7.832 132 HA ARG 18 HA ARG 18 -1.030 -5.611 -9.362 133 1HB ARG 18 HB2 ARG 18 1.296 -6.417 -7.625 134 2HB ARG 18 HB1 ARG 18 0.720 -7.175 -9.104 135 1HG ARG 18 HG2 ARG 18 2.102 -4.485 -8.845 136 2HG ARG 18 HG1 ARG 18 2.720 -5.921 -9.653 137 1HD ARG 18 HD2 ARG 18 0.408 -4.159 -10.508 138 2HD ARG 18 HD1 ARG 18 1.874 -4.535 -11.409 139 HE ARG 18 HE ARG 18 0.454 -6.964 -10.866 140 1HH1 ARG 18 HH11 ARG 18 1.582 -6.305 -13.502 141 2HH1 ARG 18 HH12 ARG 18 0.178 -6.015 -14.474 142 1HH2 ARG 18 HH21 ARG 18 -1.915 -5.625 -11.689 143 2HH2 ARG 18 HH22 ARG 18 -1.854 -5.620 -13.421 144 H LEU 19 HN LEU 19 -1.555 -4.341 -6.486 145 HA LEU 19 HA LEU 19 -2.180 -6.839 -5.027 146 1HB LEU 19 HB2 LEU 19 -1.225 -4.614 -4.019 147 2HB LEU 19 HB1 LEU 19 -2.905 -4.092 -4.054 148 HG LEU 19 HG LEU 19 -3.237 -6.542 -2.961 149 1HD1 LEU 19 HD11 LEU 19 -0.752 -6.938 -3.041 150 2HD1 LEU 19 HD13 LEU 19 -0.544 -5.585 -1.933 151 3HD1 LEU 19 HD12 LEU 19 -1.415 -7.023 -1.412 152 1HD2 LEU 19 HD22 LEU 19 -2.562 -3.884 -1.694 153 2HD2 LEU 19 HD21 LEU 19 -4.138 -4.653 -1.854 154 3HD2 LEU 19 HD23 LEU 19 -2.967 -5.280 -0.699 155 H LEU 20 HN LEU 20 -3.888 -3.950 -6.194 156 HA LEU 20 HA LEU 20 -6.514 -4.909 -5.550 157 1HB LEU 20 HB2 LEU 20 -5.489 -2.830 -7.482 158 2HB LEU 20 HB1 LEU 20 -7.206 -3.181 -7.326 159 HG LEU 20 HG LEU 20 -5.696 -2.749 -4.791 160 1HD1 LEU 20 HD13 LEU 20 -6.172 -0.647 -6.899 161 2HD1 LEU 20 HD12 LEU 20 -6.223 -0.212 -5.194 162 3HD1 LEU 20 HD11 LEU 20 -4.753 -0.890 -5.886 163 1HD2 LEU 20 HD21 LEU 20 -8.134 -3.247 -4.870 164 2HD2 LEU 20 HD23 LEU 20 -7.820 -1.659 -4.178 165 3HD2 LEU 20 HD22 LEU 20 -8.386 -1.799 -5.839 166 H ALA 21 HN ALA 21 -4.442 -5.295 -8.353 167 HA ALA 21 HA ALA 21 -6.470 -6.400 -10.087 168 1HB ALA 21 HB3 ALA 21 -3.500 -6.194 -10.103 169 2HB ALA 21 HB2 ALA 21 -4.222 -7.429 -11.130 170 3HB ALA 21 HB1 ALA 21 -4.662 -5.738 -11.344 171 H GLU 22 HN GLU 22 -4.284 -7.753 -7.705 172 HA GLU 22 HA GLU 22 -4.709 -10.516 -8.448 173 1HB GLU 22 HB2 GLU 22 -2.787 -9.607 -7.056 174 2HB GLU 22 HB1 GLU 22 -3.922 -9.489 -5.716 175 1HG GLU 22 HG2 GLU 22 -3.304 -11.646 -5.291 176 2HG GLU 22 HG1 GLU 22 -4.399 -12.044 -6.612 177 H HIS 23 HN HIS 23 -6.142 -8.390 -6.001 178 HA HIS 23 HA HIS 23 -8.086 -10.516 -5.299 179 1HB HIS 23 HB2 HIS 23 -7.990 -7.750 -4.106 180 2HB HIS 23 HB1 HIS 23 -8.608 -9.233 -3.384 181 HD1 HIS 23 HD1 HIS 23 -6.527 -11.065 -3.249 182 HD2 HIS 23 HD2 HIS 23 -5.497 -7.140 -3.199 183 HE1 HIS 23 HE1 HIS 23 -4.289 -11.019 -2.310 184 H ASN 24 HN ASN 24 -7.813 -7.872 -7.374 185 HA ASN 24 HA ASN 24 -9.394 -6.670 -8.641 186 1HB ASN 24 HB2 ASN 24 -10.959 -9.225 -8.184 187 2HB ASN 24 HB1 ASN 24 -11.300 -8.026 -9.429 188 1HD2 ASN 24 HD22 ASN 24 -8.648 -10.867 -10.242 189 2HD2 ASN 24 HD21 ASN 24 -9.811 -10.955 -9.009 190 H LEU 25 HN LEU 25 -9.405 -5.924 -5.982 191 HA LEU 25 HA LEU 25 -12.250 -5.844 -5.151 192 1HB LEU 25 HB2 LEU 25 -9.636 -5.203 -3.831 193 2HB LEU 25 HB1 LEU 25 -11.108 -4.488 -3.192 194 HG LEU 25 HG LEU 25 -10.791 -7.467 -3.712 195 1HD1 LEU 25 HD11 LEU 25 -10.428 -5.901 -1.135 196 2HD1 LEU 25 HD13 LEU 25 -10.463 -7.657 -1.253 197 3HD1 LEU 25 HD12 LEU 25 -9.161 -6.751 -2.015 198 1HD2 LEU 25 HD21 LEU 25 -13.008 -5.759 -2.947 199 2HD2 LEU 25 HD23 LEU 25 -13.009 -7.490 -3.257 200 3HD2 LEU 25 HD22 LEU 25 -12.646 -6.885 -1.645 201 H ASP 26 HN ASP 26 -13.501 -4.200 -5.758 202 HA ASP 26 HA ASP 26 -12.534 -1.939 -7.218 203 1HB ASP 26 HB2 ASP 26 -14.959 -1.091 -6.301 204 2HB ASP 26 HB1 ASP 26 -14.756 -2.162 -7.685 205 H ALA 27 HN ALA 27 -11.144 -0.544 -6.287 206 HA ALA 27 HA ALA 27 -11.187 0.117 -3.474 207 1HB ALA 27 HB3 ALA 27 -9.328 0.368 -5.434 208 2HB ALA 27 HB2 ALA 27 -9.916 2.026 -5.349 209 3HB ALA 27 HB1 ALA 27 -9.253 1.251 -3.913 210 H SER 28 HN SER 28 -12.876 1.285 -6.225 211 HA SER 28 HA SER 28 -13.432 3.955 -5.331 212 1HB SER 28 HB2 SER 28 -15.634 2.823 -6.843 213 2HB SER 28 HB1 SER 28 -14.446 4.036 -7.357 214 HG SER 28 HG1 SER 28 -13.931 2.307 -8.567 215 H ALA 29 HN ALA 29 -14.582 0.886 -4.328 216 HA ALA 29 HA ALA 29 -17.055 1.945 -3.135 217 1HB ALA 29 HB2 ALA 29 -15.742 -0.755 -3.266 218 2HB ALA 29 HB1 ALA 29 -17.046 -0.463 -2.120 219 3HB ALA 29 HB3 ALA 29 -17.332 -0.270 -3.847 220 H ILE 30 HN ILE 30 -13.778 1.594 -2.266 221 HA ILE 30 HA ILE 30 -14.352 1.586 0.635 222 HB ILE 30 HB ILE 30 -11.680 1.766 -0.786 223 1HG1 ILE 30 HG12 ILE 30 -12.797 -0.283 -1.483 224 2HG1 ILE 30 HG11 ILE 30 -11.545 -0.704 -0.327 225 1HG2 ILE 30 HG21 ILE 30 -12.542 1.586 2.055 226 2HG2 ILE 30 HG23 ILE 30 -11.208 0.536 1.599 227 3HG2 ILE 30 HG22 ILE 30 -11.077 2.274 1.366 228 1HD1 ILE 30 HD3 ILE 30 -13.489 -0.474 1.445 229 2HD1 ILE 30 HD2 ILE 30 -14.536 -0.674 0.046 230 3HD1 ILE 30 HD1 ILE 30 -13.382 -1.933 0.471 231 H LYS 31 HN LYS 31 -14.876 3.477 1.534 232 HA LYS 31 HA LYS 31 -14.325 6.030 0.335 233 1HB LYS 31 HB2 LYS 31 -15.528 5.037 2.842 234 2HB LYS 31 HB1 LYS 31 -14.807 6.639 2.950 235 1HG LYS 31 HG2 LYS 31 -16.134 7.413 1.053 236 2HG LYS 31 HG1 LYS 31 -16.773 5.793 0.798 237 1HD LYS 31 HD2 LYS 31 -17.113 6.892 3.537 238 2HD LYS 31 HD1 LYS 31 -18.054 7.682 2.277 239 1HE LYS 31 HE2 LYS 31 -17.978 4.673 2.472 240 2HE LYS 31 HE1 LYS 31 -19.085 5.603 3.472 241 1HZ LYS 31 HZ3 LYS 31 -19.320 6.624 0.923 242 2HZ LYS 31 HZ2 LYS 31 -19.290 4.937 0.734 243 3HZ LYS 31 HZ1 LYS 31 -20.443 5.658 1.752 244 H GLY 32 HN GLY 32 -12.603 7.344 0.511 245 1HA GLY 32 HA2 GLY 32 -10.332 6.408 2.186 246 2HA GLY 32 HA1 GLY 32 -10.212 7.553 0.853 247 H THR 33 HN THR 33 -10.301 7.238 4.179 248 HA THR 33 HA THR 33 -11.366 9.966 4.643 249 HB THR 33 HB THR 33 -11.499 9.363 6.955 250 HG1 THR 33 HG1 THR 33 -9.461 8.683 7.340 251 1HG2 THR 33 HG21 THR 33 -12.905 7.801 5.462 252 2HG2 THR 33 HG23 THR 33 -11.584 6.644 5.601 253 3HG2 THR 33 HG22 THR 33 -12.470 7.146 7.038 254 H GLY 34 HN GLY 34 -8.618 8.994 3.471 255 1HA GLY 34 HA2 GLY 34 -6.534 9.817 5.190 256 2HA GLY 34 HA1 GLY 34 -6.456 9.911 3.433 257 H VAL 35 HN VAL 35 -5.135 11.864 4.359 258 HA VAL 35 HA VAL 35 -6.218 14.157 5.476 259 HB VAL 35 HB VAL 35 -4.388 14.154 3.062 260 1HG1 VAL 35 HG11 VAL 35 -5.513 16.236 4.640 261 2HG1 VAL 35 HG13 VAL 35 -3.821 16.105 5.109 262 3HG1 VAL 35 HG12 VAL 35 -4.248 16.381 3.423 263 1HG2 VAL 35 HG21 VAL 35 -3.773 13.867 6.024 264 2HG2 VAL 35 HG23 VAL 35 -3.548 12.623 4.798 265 3HG2 VAL 35 HG22 VAL 35 -2.566 14.083 4.761 266 H GLY 36 HN GLY 36 -7.973 15.305 5.010 267 1HA GLY 36 HA2 GLY 36 -9.481 16.574 3.700 268 2HA GLY 36 HA1 GLY 36 -8.548 16.138 2.271 269 H GLY 37 HN GLY 37 -8.630 13.403 2.356 270 1HA GLY 37 HA2 GLY 37 -10.688 11.811 2.863 271 2HA GLY 37 HA1 GLY 37 -11.504 12.918 1.763 272 NH1 ARG 38 NH1 ARG 38 -9.084 13.843 -2.980 273 NH2 ARG 38 NH2 ARG 38 -9.577 11.652 -3.403 274 H ARG 38 HN ARG 38 -8.162 11.815 1.537 275 HA ARG 38 HA ARG 38 -8.761 10.800 -1.186 276 1HB ARG 38 HB2 ARG 38 -6.091 11.148 0.201 277 2HB ARG 38 HB1 ARG 38 -6.339 10.791 -1.504 278 1HG ARG 38 HG2 ARG 38 -7.915 13.095 -0.778 279 2HG ARG 38 HG1 ARG 38 -6.248 13.350 -0.273 280 1HD ARG 38 HD2 ARG 38 -6.536 14.117 -2.592 281 2HD ARG 38 HD1 ARG 38 -5.489 12.699 -2.566 282 HE ARG 38 HE ARG 38 -7.110 11.673 -3.925 283 1HH1 ARG 38 HH11 ARG 38 -8.394 14.555 -2.847 284 2HH1 ARG 38 HH12 ARG 38 -10.056 14.072 -2.926 285 1HH2 ARG 38 HH21 ARG 38 -9.256 10.723 -3.587 286 2HH2 ARG 38 HH22 ARG 38 -10.557 11.844 -3.356 287 H LEU 39 HN LEU 39 -7.685 8.748 -1.850 288 HA LEU 39 HA LEU 39 -8.080 6.711 0.279 289 1HB LEU 39 HB2 LEU 39 -9.205 6.606 -2.038 290 2HB LEU 39 HB1 LEU 39 -7.616 6.159 -2.650 291 HG LEU 39 HG LEU 39 -7.774 4.469 -0.538 292 1HD1 LEU 39 HD13 LEU 39 -10.175 5.466 -0.219 293 2HD1 LEU 39 HD12 LEU 39 -10.598 4.450 -1.594 294 3HD1 LEU 39 HD11 LEU 39 -9.969 3.721 -0.119 295 1HD2 LEU 39 HD21 LEU 39 -8.895 4.108 -3.334 296 2HD2 LEU 39 HD23 LEU 39 -7.261 3.742 -2.790 297 3HD2 LEU 39 HD22 LEU 39 -8.616 2.772 -2.222 298 H THR 40 HN THR 40 -6.506 5.177 0.779 299 HA THR 40 HA THR 40 -3.859 5.400 -0.526 300 HB THR 40 HB THR 40 -2.658 5.973 1.477 301 HG1 THR 40 HG1 THR 40 -4.681 6.042 3.229 302 1HG2 THR 40 HG22 THR 40 -4.072 7.918 0.633 303 2HG2 THR 40 HG21 THR 40 -5.314 7.425 1.779 304 3HG2 THR 40 HG23 THR 40 -3.747 7.974 2.362 305 NH1 ARG 41 NH2 ARG 41 0.546 -3.696 2.577 306 NH2 ARG 41 NH1 ARG 41 2.195 -2.156 2.213 307 H ARG 41 HN ARG 41 -2.626 3.983 1.744 308 HA ARG 41 HA ARG 41 -3.678 1.279 1.089 309 1HB ARG 41 HB2 ARG 41 -1.226 1.869 0.787 310 2HB ARG 41 HB1 ARG 41 -1.116 1.964 2.541 311 1HG ARG 41 HG2 ARG 41 -1.964 -0.374 2.698 312 2HG ARG 41 HG1 ARG 41 -1.996 -0.463 0.940 313 1HD ARG 41 HD2 ARG 41 0.503 0.226 1.056 314 2HD ARG 41 HD1 ARG 41 0.405 -0.213 2.760 315 HE ARG 41 HE ARG 41 -0.416 -2.199 0.692 316 1HH1 ARG 41 HH21 ARG 41 -0.405 -3.977 2.453 317 2HH1 ARG 41 HH22 ARG 41 1.178 -4.281 3.084 318 1HH2 ARG 41 HH11 ARG 41 2.479 -1.284 1.817 319 2HH2 ARG 41 HH12 ARG 41 2.855 -2.716 2.714 320 H GLU 42 HN GLU 42 -3.442 3.550 3.663 321 HA GLU 42 HA GLU 42 -3.739 1.643 5.836 322 1HB GLU 42 HB2 GLU 42 -3.057 4.284 5.702 323 2HB GLU 42 HB1 GLU 42 -4.720 4.391 6.269 324 1HG GLU 42 HG2 GLU 42 -4.129 2.655 8.027 325 2HG GLU 42 HG1 GLU 42 -2.445 2.835 7.539 326 H ASP 43 HN ASP 43 -5.726 1.986 3.429 327 HA ASP 43 HA ASP 43 -8.180 1.767 5.131 328 1HB ASP 43 HB2 ASP 43 -7.814 3.258 2.529 329 2HB ASP 43 HB1 ASP 43 -9.402 2.795 3.136 330 H VAL 44 HN VAL 44 -6.805 1.076 1.929 331 HA VAL 44 HA VAL 44 -8.742 -1.014 1.365 332 HB VAL 44 HB VAL 44 -6.076 -0.374 0.076 333 1HG1 VAL 44 HG13 VAL 44 -8.251 -2.367 -0.520 334 2HG1 VAL 44 HG12 VAL 44 -7.357 -1.645 -1.854 335 3HG1 VAL 44 HG11 VAL 44 -6.505 -2.570 -0.621 336 1HG2 VAL 44 HG23 VAL 44 -8.048 1.329 0.067 337 2HG2 VAL 44 HG22 VAL 44 -7.306 0.919 -1.478 338 3HG2 VAL 44 HG21 VAL 44 -8.838 0.184 -1.013 339 H GLU 45 HN GLU 45 -6.041 -0.861 3.349 340 HA GLU 45 HA GLU 45 -5.132 -3.613 2.986 341 1HB GLU 45 HB2 GLU 45 -3.551 -1.946 3.777 342 2HB GLU 45 HB1 GLU 45 -4.581 -1.575 5.156 343 1HG GLU 45 HG2 GLU 45 -3.863 -4.439 4.839 344 2HG GLU 45 HG1 GLU 45 -2.531 -3.366 5.263 345 H LYS 46 HN LYS 46 -7.526 -1.986 4.878 346 HA LYS 46 HA LYS 46 -7.835 -4.263 6.731 347 1HB LYS 46 HB2 LYS 46 -8.851 -1.487 6.556 348 2HB LYS 46 HB1 LYS 46 -9.958 -2.658 7.266 349 1HG LYS 46 HG2 LYS 46 -8.226 -3.360 8.864 350 2HG LYS 46 HG1 LYS 46 -7.072 -2.255 8.126 351 1HD LYS 46 HD2 LYS 46 -8.577 -0.348 8.701 352 2HD LYS 46 HD1 LYS 46 -9.666 -1.475 9.503 353 1HE LYS 46 HE2 LYS 46 -7.614 -2.204 10.887 354 2HE LYS 46 HE1 LYS 46 -6.829 -0.755 10.269 355 1HZ LYS 46 HZ3 LYS 46 -9.451 -0.223 11.262 356 2HZ LYS 46 HZ2 LYS 46 -8.448 -0.904 12.451 357 3HZ LYS 46 HZ1 LYS 46 -7.973 0.518 11.651 358 H HIS 47 HN HIS 47 -8.811 -3.547 3.645 359 HA HIS 47 HA HIS 47 -11.452 -4.886 3.909 360 1HB HIS 47 HB2 HIS 47 -10.877 -2.740 2.462 361 2HB HIS 47 HB1 HIS 47 -10.367 -3.947 1.283 362 HD1 HIS 47 HD1 HIS 47 -13.383 -3.168 3.300 363 HD2 HIS 47 HD2 HIS 47 -12.417 -5.097 -0.138 364 HE1 HIS 47 HE1 HIS 47 -15.512 -3.783 2.310 365 H LEU 48 HN LEU 48 -8.371 -5.853 3.642 366 HA LEU 48 HA LEU 48 -8.875 -7.965 1.612 367 1HB LEU 48 HB2 LEU 48 -6.449 -6.769 2.868 368 2HB LEU 48 HB1 LEU 48 -6.349 -8.443 2.335 369 HG LEU 48 HG LEU 48 -7.535 -6.378 0.496 370 1HD1 LEU 48 HD13 LEU 48 -4.620 -6.803 1.162 371 2HD1 LEU 48 HD12 LEU 48 -5.107 -6.256 -0.439 372 3HD1 LEU 48 HD11 LEU 48 -5.491 -5.284 0.977 373 1HD2 LEU 48 HD22 LEU 48 -7.286 -9.054 0.274 374 2HD2 LEU 48 HD21 LEU 48 -7.176 -7.986 -1.121 375 3HD2 LEU 48 HD23 LEU 48 -5.709 -8.582 -0.351 376 H ALA 49 HN ALA 49 -9.609 -7.617 4.708 377 HA ALA 49 HA ALA 49 -9.546 -10.510 5.203 378 1HB ALA 49 HB1 ALA 49 -7.310 -9.456 6.002 379 2HB ALA 49 HB3 ALA 49 -8.276 -8.764 7.301 380 3HB ALA 49 HB2 ALA 49 -8.174 -10.511 7.115 381 H LYS 50 HN LYS 50 -11.766 -10.470 5.383 382 HA LYS 50 HA LYS 50 -12.987 -8.610 7.346 383 1HB LYS 50 HB2 LYS 50 -13.852 -9.814 4.907 384 2HB LYS 50 HB1 LYS 50 -14.913 -10.373 6.194 385 1HG LYS 50 HG2 LYS 50 -15.330 -8.061 6.898 386 2HG LYS 50 HG1 LYS 50 -14.196 -7.465 5.691 387 1HD LYS 50 HD2 LYS 50 -16.262 -9.252 4.587 388 2HD LYS 50 HD1 LYS 50 -16.910 -7.772 5.285 389 1HE LYS 50 HE2 LYS 50 -15.355 -6.431 3.925 390 2HE LYS 50 HE1 LYS 50 -14.657 -7.899 3.253 391 1HZ LYS 50 HZ3 LYS 50 -17.368 -8.124 2.860 392 2HZ LYS 50 HZ2 LYS 50 -16.999 -6.511 2.472 393 3HZ LYS 50 HZ1 LYS 50 -16.188 -7.781 1.688 394 H ALA 51 HN ALA 51 -12.712 -12.078 6.683 395 HA ALA 51 HA ALA 51 -14.175 -12.924 9.010 396 1HB ALA 51 HB2 ALA 51 -12.064 -14.362 7.382 397 2HB ALA 51 HB1 ALA 51 -13.090 -15.128 8.591 398 3HB ALA 51 HB3 ALA 51 -13.805 -14.443 7.135 Raw file had 398 H/Q atoms Start of MODEL 3 1 OH TYR 1 OH TYR 1 24.177 -0.029 0.381 2 1H TYR 1 HT3 TYR 1 21.042 -2.945 -4.418 3 2H TYR 1 HT2 TYR 1 21.893 -1.875 -3.411 4 3H TYR 1 HT1 TYR 1 20.196 -1.926 -3.355 5 HA TYR 1 HA TYR 1 19.998 -0.997 -5.511 6 1HB TYR 1 HB2 TYR 1 21.700 1.063 -5.122 7 2HB TYR 1 HB1 TYR 1 20.207 0.880 -4.205 8 HD1 TYR 1 HD1 TYR 1 20.273 -0.076 -1.909 9 HD2 TYR 1 HD2 TYR 1 23.853 0.668 -4.081 10 HE1 TYR 1 HE1 TYR 1 21.569 -0.276 0.161 11 HE2 TYR 1 HE2 TYR 1 25.150 0.468 -2.010 12 HH TYR 1 HH TYR 1 24.610 0.812 0.542 13 H ALA 2 HN ALA 2 21.550 0.444 -7.053 14 HA ALA 2 HA ALA 2 23.852 -1.302 -7.842 15 1HB ALA 2 HB2 ALA 2 21.724 -0.091 -9.621 16 2HB ALA 2 HB1 ALA 2 23.214 -0.804 -10.229 17 3HB ALA 2 HB3 ALA 2 22.047 -1.803 -9.368 18 H SER 3 HN SER 3 23.350 1.016 -10.125 19 HA SER 3 HA SER 3 25.722 2.466 -9.545 20 1HB SER 3 HB2 SER 3 23.337 3.425 -11.165 21 2HB SER 3 HB1 SER 3 25.007 4.009 -11.298 22 HG SER 3 HG1 SER 3 25.636 2.100 -12.091 23 H LEU 4 HN LEU 4 25.524 5.027 -9.408 24 HA LEU 4 HA LEU 4 24.112 5.531 -6.851 25 1HB LEU 4 HB2 LEU 4 26.089 7.274 -8.344 26 2HB LEU 4 HB1 LEU 4 25.512 7.528 -6.700 27 HG LEU 4 HG LEU 4 26.389 4.921 -6.585 28 1HD1 LEU 4 HD11 LEU 4 27.313 5.364 -8.957 29 2HD1 LEU 4 HD13 LEU 4 28.481 6.424 -8.174 30 3HD1 LEU 4 HD12 LEU 4 28.443 4.709 -7.776 31 1HD2 LEU 4 HD22 LEU 4 27.981 7.461 -6.080 32 2HD2 LEU 4 HD21 LEU 4 26.854 6.715 -4.951 33 3HD2 LEU 4 HD23 LEU 4 28.343 5.882 -5.388 34 H GLU 5 HN GLU 5 22.697 5.367 -9.440 35 HA GLU 5 HA GLU 5 21.304 7.977 -9.228 36 1HB GLU 5 HB2 GLU 5 22.205 6.820 -11.879 37 2HB GLU 5 HB1 GLU 5 21.310 8.318 -11.643 38 1HG GLU 5 HG2 GLU 5 23.249 9.117 -10.196 39 2HG GLU 5 HG1 GLU 5 24.145 7.706 -10.754 40 H GLU 6 HN GLU 6 21.037 4.828 -8.968 41 HA GLU 6 HA GLU 6 18.557 4.498 -10.566 42 1HB GLU 6 HB2 GLU 6 20.482 2.675 -9.224 43 2HB GLU 6 HB1 GLU 6 18.805 2.142 -9.283 44 1HG GLU 6 HG2 GLU 6 20.174 3.212 -11.754 45 2HG GLU 6 HG1 GLU 6 20.343 1.521 -11.288 46 H GLN 7 HN GLN 7 17.077 5.773 -9.452 47 HA GLN 7 HA GLN 7 16.668 5.225 -6.564 48 1HB GLN 7 HB2 GLN 7 16.434 7.529 -8.151 49 2HB GLN 7 HB1 GLN 7 14.780 7.087 -7.738 50 1HG GLN 7 HG2 GLN 7 15.500 6.889 -5.332 51 2HG GLN 7 HG1 GLN 7 17.081 7.510 -5.801 52 1HE2 GLN 7 HE22 GLN 7 15.885 10.840 -6.387 53 2HE2 GLN 7 HE21 GLN 7 17.087 9.730 -6.837 54 H ASN 8 HN ASN 8 15.239 3.728 -5.966 55 HA ASN 8 HA ASN 8 13.535 2.331 -7.770 56 1HB ASN 8 HB2 ASN 8 14.236 1.391 -5.607 57 2HB ASN 8 HB1 ASN 8 13.292 2.616 -4.763 58 1HD2 ASN 8 HD22 ASN 8 10.697 0.511 -7.019 59 2HD2 ASN 8 HD21 ASN 8 11.834 1.572 -7.697 60 H ASN 9 HN ASN 9 12.154 4.008 -4.992 61 HA ASN 9 HA ASN 9 10.612 5.892 -6.545 62 1HB ASN 9 HB2 ASN 9 9.546 3.639 -7.120 63 2HB ASN 9 HB1 ASN 9 8.999 3.586 -5.446 64 1HD2 ASN 9 HD22 ASN 9 7.472 6.526 -7.896 65 2HD2 ASN 9 HD21 ASN 9 9.031 5.925 -8.197 66 H ASP 10 HN ASP 10 9.620 3.902 -3.777 67 HA ASP 10 HA ASP 10 10.259 6.065 -1.892 68 1HB ASP 10 HB2 ASP 10 7.374 5.227 -2.291 69 2HB ASP 10 HB1 ASP 10 7.970 6.432 -1.152 70 H ALA 11 HN ALA 11 8.239 5.066 0.009 71 HA ALA 11 HA ALA 11 9.811 2.970 1.207 72 1HB ALA 11 HB3 ALA 11 7.342 4.450 1.844 73 2HB ALA 11 HB2 ALA 11 7.400 2.814 2.492 74 3HB ALA 11 HB1 ALA 11 8.666 3.968 2.900 75 H LEU 12 HN LEU 12 6.348 2.680 0.546 76 HA LEU 12 HA LEU 12 6.385 -0.146 0.288 77 1HB LEU 12 HB2 LEU 12 4.437 1.757 -1.035 78 2HB LEU 12 HB1 LEU 12 4.146 0.070 -0.629 79 HG LEU 12 HG LEU 12 4.760 2.274 1.375 80 1HD1 LEU 12 HD13 LEU 12 2.505 2.465 0.363 81 2HD1 LEU 12 HD12 LEU 12 2.182 0.784 0.778 82 3HD1 LEU 12 HD11 LEU 12 2.404 1.979 2.052 83 1HD2 LEU 12 HD22 LEU 12 4.424 -0.701 1.558 84 2HD2 LEU 12 HD21 LEU 12 5.514 0.354 2.450 85 3HD2 LEU 12 HD23 LEU 12 3.808 0.288 2.877 86 H SER 13 HN SER 13 5.006 -0.577 -2.166 87 HA SER 13 HA SER 13 7.048 0.106 -4.212 88 1HB SER 13 HB2 SER 13 7.822 -2.027 -4.279 89 2HB SER 13 HB1 SER 13 6.663 -2.488 -3.017 90 HG SER 13 HG1 SER 13 5.087 -2.721 -4.587 91 HA PRO 14 HA PRO 14 3.775 0.760 -7.055 92 1HB PRO 14 HB2 PRO 14 4.622 -1.080 -9.099 93 2HB PRO 14 HB1 PRO 14 4.784 0.676 -9.079 94 1HG PRO 14 HG2 PRO 14 6.866 -1.308 -8.670 95 2HG PRO 14 HG1 PRO 14 7.038 0.448 -8.704 96 1HD PRO 14 HD1 PRO 14 7.214 -1.262 -6.411 97 2HD PRO 14 HD2 PRO 14 7.258 0.508 -6.436 98 H ALA 15 HN ALA 15 4.699 -2.585 -6.486 99 HA ALA 15 HA ALA 15 2.451 -3.938 -7.495 100 1HB ALA 15 HB3 ALA 15 4.394 -4.443 -5.299 101 2HB ALA 15 HB2 ALA 15 2.917 -5.401 -5.287 102 3HB ALA 15 HB1 ALA 15 3.985 -5.448 -6.685 103 H ILE 16 HN ILE 16 2.619 -1.659 -4.991 104 HA ILE 16 HA ILE 16 0.460 -2.524 -3.323 105 HB ILE 16 HB ILE 16 2.179 -0.639 -2.912 106 1HG1 ILE 16 HG12 ILE 16 -0.788 -0.348 -2.345 107 2HG1 ILE 16 HG11 ILE 16 0.433 -1.065 -1.300 108 1HG2 ILE 16 HG21 ILE 16 1.421 0.467 -5.145 109 2HG2 ILE 16 HG23 ILE 16 0.062 1.077 -4.206 110 3HG2 ILE 16 HG22 ILE 16 1.708 1.514 -3.761 111 1HD1 ILE 16 HD1 ILE 16 1.586 1.275 -1.435 112 2HD1 ILE 16 HD3 ILE 16 0.013 1.843 -1.986 113 3HD1 ILE 16 HD2 ILE 16 0.175 1.099 -0.398 114 NH1 ARG 17 NH1 ARG 17 -1.609 5.419 -8.769 115 NH2 ARG 17 NH2 ARG 17 -2.009 5.928 -6.577 116 H ARG 17 HN ARG 17 0.569 -0.788 -6.360 117 HA ARG 17 HA ARG 17 -2.220 0.015 -6.316 118 1HB ARG 17 HB2 ARG 17 -0.247 -0.239 -8.602 119 2HB ARG 17 HB1 ARG 17 -1.844 0.485 -8.742 120 1HG ARG 17 HG2 ARG 17 -0.277 1.536 -6.484 121 2HG ARG 17 HG1 ARG 17 0.456 1.851 -8.052 122 1HD ARG 17 HD2 ARG 17 -1.591 2.897 -8.861 123 2HD ARG 17 HD1 ARG 17 -2.453 2.439 -7.395 124 HE ARG 17 HE ARG 17 -0.350 3.952 -6.436 125 1HH1 ARG 17 HH11 ARG 17 -1.253 4.777 -9.447 126 2HH1 ARG 17 HH12 ARG 17 -2.005 6.289 -9.063 127 1HH2 ARG 17 HH21 ARG 17 -1.953 5.667 -5.613 128 2HH2 ARG 17 HH22 ARG 17 -2.412 6.806 -6.835 129 NH1 ARG 18 NH1 ARG 18 0.114 -4.278 -14.306 130 NH2 ARG 18 NH2 ARG 18 -1.959 -3.344 -14.071 131 H ARG 18 HN ARG 18 -0.470 -2.417 -8.244 132 HA ARG 18 HA ARG 18 -2.748 -3.660 -9.371 133 1HB ARG 18 HB2 ARG 18 -0.249 -5.155 -8.574 134 2HB ARG 18 HB1 ARG 18 -1.311 -5.472 -9.941 135 1HG ARG 18 HG2 ARG 18 -0.580 -2.839 -10.361 136 2HG ARG 18 HG1 ARG 18 0.893 -3.535 -9.694 137 1HD ARG 18 HD2 ARG 18 1.026 -3.901 -12.060 138 2HD ARG 18 HD1 ARG 18 0.565 -5.457 -11.371 139 HE ARG 18 HE ARG 18 -1.841 -4.742 -11.973 140 1HH1 ARG 18 HH11 ARG 18 0.871 -4.794 -13.906 141 2HH1 ARG 18 HH12 ARG 18 0.169 -3.964 -15.255 142 1HH2 ARG 18 HH21 ARG 18 -2.754 -3.161 -13.495 143 2HH2 ARG 18 HH22 ARG 18 -1.938 -3.014 -15.015 144 H LEU 19 HN LEU 19 -1.455 -3.820 -6.175 145 HA LEU 19 HA LEU 19 -2.443 -6.306 -5.273 146 1HB LEU 19 HB2 LEU 19 -1.040 -4.512 -4.026 147 2HB LEU 19 HB1 LEU 19 -2.594 -3.823 -3.573 148 HG LEU 19 HG LEU 19 -3.069 -6.427 -2.987 149 1HD1 LEU 19 HD11 LEU 19 -0.677 -6.955 -3.680 150 2HD1 LEU 19 HD13 LEU 19 -0.147 -6.008 -2.293 151 3HD1 LEU 19 HD12 LEU 19 -1.103 -7.466 -2.049 152 1HD2 LEU 19 HD21 LEU 19 -1.667 -4.368 -1.250 153 2HD2 LEU 19 HD23 LEU 19 -3.405 -4.565 -1.439 154 3HD2 LEU 19 HD22 LEU 19 -2.461 -5.811 -0.629 155 H LEU 20 HN LEU 20 -4.171 -3.751 -6.552 156 HA LEU 20 HA LEU 20 -6.627 -4.291 -4.987 157 1HB LEU 20 HB2 LEU 20 -5.841 -2.252 -7.051 158 2HB LEU 20 HB1 LEU 20 -7.538 -2.514 -6.664 159 HG LEU 20 HG LEU 20 -5.679 -2.230 -4.352 160 1HD1 LEU 20 HD11 LEU 20 -6.440 0.044 -6.213 161 2HD1 LEU 20 HD13 LEU 20 -5.884 0.291 -4.560 162 3HD1 LEU 20 HD12 LEU 20 -4.815 -0.450 -5.747 163 1HD2 LEU 20 HD21 LEU 20 -8.148 -2.570 -4.143 164 2HD2 LEU 20 HD23 LEU 20 -7.622 -1.050 -3.429 165 3HD2 LEU 20 HD22 LEU 20 -8.405 -1.058 -5.006 166 H ALA 21 HN ALA 21 -5.234 -4.880 -8.134 167 HA ALA 21 HA ALA 21 -7.768 -6.045 -9.132 168 1HB ALA 21 HB1 ALA 21 -5.064 -5.660 -10.444 169 2HB ALA 21 HB3 ALA 21 -6.467 -6.360 -11.247 170 3HB ALA 21 HB2 ALA 21 -6.507 -4.684 -10.705 171 H GLU 22 HN GLU 22 -4.810 -7.003 -7.683 172 HA GLU 22 HA GLU 22 -4.728 -9.712 -8.697 173 1HB GLU 22 HB2 GLU 22 -2.716 -8.758 -7.771 174 2HB GLU 22 HB1 GLU 22 -3.519 -8.425 -6.240 175 1HG GLU 22 HG2 GLU 22 -3.555 -10.683 -5.617 176 2HG GLU 22 HG1 GLU 22 -3.452 -11.247 -7.283 177 H HIS 23 HN HIS 23 -6.924 -8.195 -6.754 178 HA HIS 23 HA HIS 23 -7.798 -10.800 -5.581 179 1HB HIS 23 HB2 HIS 23 -7.797 -8.132 -4.144 180 2HB HIS 23 HB1 HIS 23 -8.429 -9.644 -3.499 181 HD1 HIS 23 HD1 HIS 23 -6.319 -11.545 -3.946 182 HD2 HIS 23 HD2 HIS 23 -5.337 -7.710 -3.053 183 HE1 HIS 23 HE1 HIS 23 -4.050 -11.664 -3.093 184 H ASN 24 HN ASN 24 -8.564 -8.882 -7.864 185 HA ASN 24 HA ASN 24 -10.551 -8.024 -8.802 186 1HB ASN 24 HB2 ASN 24 -11.518 -10.415 -7.222 187 2HB ASN 24 HB1 ASN 24 -12.549 -9.519 -8.336 188 1HD2 ASN 24 HD22 ASN 24 -10.215 -12.337 -9.844 189 2HD2 ASN 24 HD21 ASN 24 -10.715 -12.244 -8.225 190 H LEU 25 HN LEU 25 -9.954 -6.285 -6.982 191 HA LEU 25 HA LEU 25 -12.533 -5.733 -5.607 192 1HB LEU 25 HB2 LEU 25 -9.840 -6.016 -4.339 193 2HB LEU 25 HB1 LEU 25 -10.930 -4.791 -3.703 194 HG LEU 25 HG LEU 25 -11.902 -7.613 -4.180 195 1HD1 LEU 25 HD11 LEU 25 -10.525 -6.547 -1.690 196 2HD1 LEU 25 HD13 LEU 25 -11.331 -8.107 -1.815 197 3HD1 LEU 25 HD12 LEU 25 -9.884 -7.785 -2.766 198 1HD2 LEU 25 HD21 LEU 25 -13.183 -5.289 -3.413 199 2HD2 LEU 25 HD23 LEU 25 -13.756 -6.912 -3.046 200 3HD2 LEU 25 HD22 LEU 25 -12.806 -6.025 -1.859 201 H ASP 26 HN ASP 26 -12.917 -4.143 -7.186 202 HA ASP 26 HA ASP 26 -11.036 -2.097 -7.891 203 1HB ASP 26 HB2 ASP 26 -14.064 -2.102 -7.989 204 2HB ASP 26 HB1 ASP 26 -13.043 -0.885 -8.751 205 H ALA 27 HN ALA 27 -10.504 -0.224 -6.913 206 HA ALA 27 HA ALA 27 -11.095 0.243 -4.176 207 1HB ALA 27 HB1 ALA 27 -9.428 1.384 -6.098 208 2HB ALA 27 HB3 ALA 27 -10.506 2.697 -5.633 209 3HB ALA 27 HB2 ALA 27 -9.547 1.869 -4.409 210 H SER 28 HN SER 28 -12.984 0.800 -6.947 211 HA SER 28 HA SER 28 -14.470 3.095 -6.367 212 1HB SER 28 HB2 SER 28 -16.442 1.467 -7.297 213 2HB SER 28 HB1 SER 28 -15.195 2.156 -8.356 214 HG SER 28 HG1 SER 28 -14.486 0.203 -8.607 215 H ALA 29 HN ALA 29 -14.439 0.054 -4.714 216 HA ALA 29 HA ALA 29 -16.870 0.741 -3.164 217 1HB ALA 29 HB1 ALA 29 -15.063 -1.691 -3.096 218 2HB ALA 29 HB3 ALA 29 -16.522 -1.501 -2.130 219 3HB ALA 29 HB2 ALA 29 -16.633 -1.582 -3.884 220 H ILE 30 HN ILE 30 -13.448 0.896 -2.950 221 HA ILE 30 HA ILE 30 -13.519 1.241 -0.004 222 HB ILE 30 HB ILE 30 -11.134 1.330 -1.872 223 1HG1 ILE 30 HG12 ILE 30 -12.211 -0.836 -2.116 224 2HG1 ILE 30 HG11 ILE 30 -10.772 -1.050 -1.135 225 1HG2 ILE 30 HG22 ILE 30 -11.512 1.485 1.076 226 2HG2 ILE 30 HG21 ILE 30 -10.202 0.449 0.529 227 3HG2 ILE 30 HG23 ILE 30 -10.231 2.146 0.071 228 1HD1 ILE 30 HD1 ILE 30 -12.423 -0.667 0.888 229 2HD1 ILE 30 HD3 ILE 30 -13.665 -1.082 -0.286 230 3HD1 ILE 30 HD2 ILE 30 -12.392 -2.235 0.092 231 H LYS 31 HN LYS 31 -12.550 3.130 0.973 232 HA LYS 31 HA LYS 31 -13.000 5.574 -0.679 233 1HB LYS 31 HB2 LYS 31 -13.974 4.927 1.793 234 2HB LYS 31 HB1 LYS 31 -12.559 5.881 2.219 235 1HG LYS 31 HG2 LYS 31 -13.342 7.669 0.652 236 2HG LYS 31 HG1 LYS 31 -14.798 6.728 0.351 237 1HD LYS 31 HD2 LYS 31 -15.732 7.646 2.189 238 2HD LYS 31 HD1 LYS 31 -14.494 6.872 3.172 239 1HE LYS 31 HE2 LYS 31 -14.516 9.337 3.500 240 2HE LYS 31 HE1 LYS 31 -12.988 8.785 2.823 241 1HZ LYS 31 HZ2 LYS 31 -14.664 9.298 0.682 242 2HZ LYS 31 HZ1 LYS 31 -14.846 10.609 1.746 243 3HZ LYS 31 HZ3 LYS 31 -13.304 10.189 1.170 244 H GLY 32 HN GLY 32 -11.572 7.479 0.278 245 1HA GLY 32 HA2 GLY 32 -8.815 6.574 0.859 246 2HA GLY 32 HA1 GLY 32 -9.050 7.462 -0.644 247 H THR 33 HN THR 33 -7.363 8.478 1.253 248 HA THR 33 HA THR 33 -8.821 10.943 2.035 249 HB THR 33 HB THR 33 -7.594 10.848 4.303 250 HG1 THR 33 HG1 THR 33 -6.685 8.698 2.961 251 1HG2 THR 33 HG22 THR 33 -10.047 10.113 3.964 252 2HG2 THR 33 HG21 THR 33 -9.423 8.472 3.826 253 3HG2 THR 33 HG23 THR 33 -9.210 9.371 5.325 254 H GLY 34 HN GLY 34 -5.591 9.572 2.628 255 1HA GLY 34 HA2 GLY 34 -3.476 10.553 2.284 256 2HA GLY 34 HA1 GLY 34 -4.122 10.917 0.686 257 H VAL 35 HN VAL 35 -2.542 12.780 1.162 258 HA VAL 35 HA VAL 35 -3.400 14.847 3.002 259 HB VAL 35 HB VAL 35 -1.458 14.806 0.689 260 1HG1 VAL 35 HG11 VAL 35 -2.444 17.087 2.396 261 2HG1 VAL 35 HG13 VAL 35 -0.783 17.084 1.809 262 3HG1 VAL 35 HG12 VAL 35 -2.121 17.063 0.664 263 1HG2 VAL 35 HG23 VAL 35 -1.094 13.703 3.051 264 2HG2 VAL 35 HG22 VAL 35 0.191 14.683 2.355 265 3HG2 VAL 35 HG21 VAL 35 -0.864 15.363 3.588 266 H GLY 36 HN GLY 36 -4.133 14.033 -0.296 267 1HA GLY 36 HA2 GLY 36 -6.120 16.244 -0.339 268 2HA GLY 36 HA1 GLY 36 -4.977 16.139 -1.675 269 H GLY 37 HN GLY 37 -6.353 13.372 -0.010 270 1HA GLY 37 HA2 GLY 37 -8.194 11.996 -0.743 271 2HA GLY 37 HA1 GLY 37 -8.219 12.887 -2.262 272 NH1 ARG 38 NH2 ARG 38 1.027 8.634 -4.472 273 NH2 ARG 38 NH1 ARG 38 1.750 8.204 -2.348 274 H ARG 38 HN ARG 38 -5.360 11.503 -0.747 275 HA ARG 38 HA ARG 38 -4.937 9.880 -3.199 276 1HB ARG 38 HB2 ARG 38 -3.213 11.450 -1.795 277 2HB ARG 38 HB1 ARG 38 -2.876 9.878 -1.079 278 1HG ARG 38 HG2 ARG 38 -2.699 8.969 -3.457 279 2HG ARG 38 HG1 ARG 38 -2.735 10.640 -4.010 280 1HD ARG 38 HD2 ARG 38 -0.485 10.643 -3.689 281 2HD ARG 38 HD1 ARG 38 -0.842 10.675 -1.963 282 HE ARG 38 HE ARG 38 -0.903 8.047 -2.299 283 1HH1 ARG 38 HH21 ARG 38 0.281 8.888 -5.088 284 2HH1 ARG 38 HH22 ARG 38 1.941 8.460 -4.839 285 1HH2 ARG 38 HH11 ARG 38 1.546 8.133 -1.371 286 2HH2 ARG 38 HH12 ARG 38 2.676 8.022 -2.678 287 H LEU 39 HN LEU 39 -4.878 7.677 -3.187 288 HA LEU 39 HA LEU 39 -6.113 6.300 -0.955 289 1HB LEU 39 HB2 LEU 39 -6.043 5.746 -3.565 290 2HB LEU 39 HB1 LEU 39 -4.646 4.798 -3.079 291 HG LEU 39 HG LEU 39 -6.097 3.753 -1.270 292 1HD1 LEU 39 HD13 LEU 39 -7.952 5.731 -2.273 293 2HD1 LEU 39 HD12 LEU 39 -8.624 4.125 -2.525 294 3HD1 LEU 39 HD11 LEU 39 -8.148 4.636 -0.910 295 1HD2 LEU 39 HD21 LEU 39 -6.962 3.389 -4.159 296 2HD2 LEU 39 HD23 LEU 39 -5.591 2.595 -3.393 297 3HD2 LEU 39 HD22 LEU 39 -7.229 2.229 -2.863 298 H THR 40 HN THR 40 -5.200 4.905 0.523 299 HA THR 40 HA THR 40 -2.220 4.677 0.528 300 HB THR 40 HB THR 40 -2.425 4.992 3.108 301 HG1 THR 40 HG1 THR 40 -4.380 6.259 3.507 302 1HG2 THR 40 HG21 THR 40 -2.733 7.097 0.999 303 2HG2 THR 40 HG23 THR 40 -3.059 7.582 2.660 304 3HG2 THR 40 HG22 THR 40 -1.480 6.935 2.224 305 NH1 ARG 41 NH2 ARG 41 -0.059 -2.135 6.136 306 NH2 ARG 41 NH1 ARG 41 0.954 -4.106 5.581 307 H ARG 41 HN ARG 41 -1.669 3.115 2.515 308 HA ARG 41 HA ARG 41 -3.059 0.605 1.867 309 1HB ARG 41 HB2 ARG 41 -0.607 0.630 2.065 310 2HB ARG 41 HB1 ARG 41 -0.740 1.168 3.735 311 1HG ARG 41 HG2 ARG 41 -1.764 -0.889 4.416 312 2HG ARG 41 HG1 ARG 41 -2.042 -1.383 2.750 313 1HD ARG 41 HD2 ARG 41 0.340 -1.653 2.365 314 2HD ARG 41 HD1 ARG 41 0.721 -0.946 3.934 315 HE ARG 41 HE ARG 41 -0.457 -3.646 3.507 316 1HH1 ARG 41 HH21 ARG 41 -0.586 -1.333 5.853 317 2HH1 ARG 41 HH22 ARG 41 0.218 -2.239 7.091 318 1HH2 ARG 41 HH11 ARG 41 1.185 -4.783 4.881 319 2HH2 ARG 41 HH12 ARG 41 1.248 -4.244 6.527 320 H GLU 42 HN GLU 42 -3.276 3.037 4.227 321 HA GLU 42 HA GLU 42 -4.317 1.302 6.351 322 1HB GLU 42 HB2 GLU 42 -3.741 4.195 6.016 323 2HB GLU 42 HB1 GLU 42 -5.015 3.780 7.156 324 1HG GLU 42 HG2 GLU 42 -2.696 3.873 8.176 325 2HG GLU 42 HG1 GLU 42 -3.523 2.335 8.403 326 H ASP 43 HN ASP 43 -5.564 1.925 3.514 327 HA ASP 43 HA ASP 43 -8.360 2.151 4.561 328 1HB ASP 43 HB2 ASP 43 -7.054 3.602 2.277 329 2HB ASP 43 HB1 ASP 43 -8.784 3.277 2.239 330 H VAL 44 HN VAL 44 -6.142 0.815 2.224 331 HA VAL 44 HA VAL 44 -8.296 -0.831 1.017 332 HB VAL 44 HB VAL 44 -5.355 -0.558 0.339 333 1HG1 VAL 44 HG12 VAL 44 -7.604 -2.174 -0.895 334 2HG1 VAL 44 HG11 VAL 44 -6.127 -1.780 -1.770 335 3HG1 VAL 44 HG13 VAL 44 -6.051 -2.766 -0.312 336 1HG2 VAL 44 HG22 VAL 44 -7.232 1.298 -0.099 337 2HG2 VAL 44 HG21 VAL 44 -6.001 0.943 -1.308 338 3HG2 VAL 44 HG23 VAL 44 -7.611 0.244 -1.458 339 H GLU 45 HN GLU 45 -5.775 -1.025 3.342 340 HA GLU 45 HA GLU 45 -5.456 -3.922 3.221 341 1HB GLU 45 HB2 GLU 45 -3.645 -2.497 4.070 342 2HB GLU 45 HB1 GLU 45 -4.686 -1.932 5.372 343 1HG GLU 45 HG2 GLU 45 -4.521 -3.909 6.546 344 2HG GLU 45 HG1 GLU 45 -4.406 -4.886 5.085 345 H LYS 46 HN LYS 46 -6.996 -1.692 5.530 346 HA LYS 46 HA LYS 46 -8.068 -3.484 7.352 347 1HB LYS 46 HB2 LYS 46 -9.548 -1.127 6.154 348 2HB LYS 46 HB1 LYS 46 -9.890 -1.884 7.706 349 1HG LYS 46 HG2 LYS 46 -7.297 -1.394 8.112 350 2HG LYS 46 HG1 LYS 46 -7.589 -0.139 6.912 351 1HD LYS 46 HD2 LYS 46 -9.610 0.553 8.320 352 2HD LYS 46 HD1 LYS 46 -8.988 -0.515 9.573 353 1HE LYS 46 HE2 LYS 46 -7.726 1.980 8.437 354 2HE LYS 46 HE1 LYS 46 -8.053 1.589 10.120 355 1HZ LYS 46 HZ2 LYS 46 -6.102 0.135 8.428 356 2HZ LYS 46 HZ1 LYS 46 -5.693 1.401 9.484 357 3HZ LYS 46 HZ3 LYS 46 -6.341 -0.043 10.100 358 H HIS 47 HN HIS 47 -8.989 -3.022 4.038 359 HA HIS 47 HA HIS 47 -11.516 -4.446 4.229 360 1HB HIS 47 HB2 HIS 47 -10.647 -2.772 2.395 361 2HB HIS 47 HB1 HIS 47 -9.957 -4.224 1.675 362 HD1 HIS 47 HD1 HIS 47 -13.280 -3.079 2.875 363 HD2 HIS 47 HD2 HIS 47 -11.726 -5.698 0.196 364 HE1 HIS 47 HE1 HIS 47 -15.200 -3.963 1.683 365 H LEU 48 HN LEU 48 -8.329 -5.288 2.889 366 HA LEU 48 HA LEU 48 -9.083 -8.088 2.557 367 1HB LEU 48 HB2 LEU 48 -6.503 -6.555 2.263 368 2HB LEU 48 HB1 LEU 48 -6.552 -8.309 2.117 369 HG LEU 48 HG LEU 48 -8.593 -6.765 0.578 370 1HD1 LEU 48 HD13 LEU 48 -5.657 -6.936 -0.191 371 2HD1 LEU 48 HD12 LEU 48 -6.949 -6.409 -1.265 372 3HD1 LEU 48 HD11 LEU 48 -6.550 -5.459 0.163 373 1HD2 LEU 48 HD21 LEU 48 -8.406 -9.275 0.602 374 2HD2 LEU 48 HD23 LEU 48 -8.237 -8.584 -1.009 375 3HD2 LEU 48 HD22 LEU 48 -6.810 -9.121 -0.128 376 H ALA 49 HN ALA 49 -9.530 -7.303 5.187 377 HA ALA 49 HA ALA 49 -7.259 -8.232 6.814 378 1HB ALA 49 HB3 ALA 49 -9.904 -6.979 7.322 379 2HB ALA 49 HB2 ALA 49 -9.280 -8.027 8.592 380 3HB ALA 49 HB1 ALA 49 -8.341 -6.637 8.056 381 H LYS 50 HN LYS 50 -8.198 -9.745 8.749 382 HA LYS 50 HA LYS 50 -8.736 -12.289 7.423 383 1HB LYS 50 HB2 LYS 50 -8.777 -13.118 9.852 384 2HB LYS 50 HB1 LYS 50 -7.268 -12.413 9.285 385 1HG LYS 50 HG2 LYS 50 -9.150 -10.430 10.377 386 2HG LYS 50 HG1 LYS 50 -8.623 -11.623 11.560 387 1HD LYS 50 HD2 LYS 50 -6.286 -11.133 11.097 388 2HD LYS 50 HD1 LYS 50 -6.729 -10.076 9.762 389 1HE LYS 50 HE2 LYS 50 -8.018 -8.668 11.438 390 2HE LYS 50 HE1 LYS 50 -7.292 -9.642 12.710 391 1HZ LYS 50 HZ1 LYS 50 -5.093 -9.017 11.727 392 2HZ LYS 50 HZ3 LYS 50 -5.918 -7.886 10.766 393 3HZ LYS 50 HZ2 LYS 50 -5.951 -7.748 12.459 394 H ALA 51 HN ALA 51 -10.427 -13.739 8.697 395 HA ALA 51 HA ALA 51 -12.997 -13.016 7.949 396 1HB ALA 51 HB3 ALA 51 -11.843 -15.085 9.476 397 2HB ALA 51 HB2 ALA 51 -13.145 -14.429 10.464 398 3HB ALA 51 HB1 ALA 51 -13.483 -15.024 8.841 Raw file had 398 H/Q atoms Start of MODEL 4 1 OH TYR 1 OH TYR 1 21.967 -6.587 -7.422 2 1H TYR 1 HT1 TYR 1 24.822 1.201 -6.970 3 2H TYR 1 HT3 TYR 1 26.114 0.149 -6.640 4 3H TYR 1 HT2 TYR 1 25.859 0.710 -8.223 5 HA TYR 1 HA TYR 1 23.926 -0.558 -8.499 6 1HB TYR 1 HB2 TYR 1 25.794 -1.998 -8.808 7 2HB TYR 1 HB1 TYR 1 26.116 -2.079 -7.078 8 HD1 TYR 1 HD1 TYR 1 23.349 -2.811 -9.501 9 HD2 TYR 1 HD2 TYR 1 25.324 -3.952 -5.911 10 HE1 TYR 1 HE1 TYR 1 21.895 -4.778 -9.327 11 HE2 TYR 1 HE2 TYR 1 23.871 -5.919 -5.738 12 HH TYR 1 HH TYR 1 21.229 -6.361 -6.851 13 H ALA 2 HN ALA 2 24.533 0.412 -5.376 14 HA ALA 2 HA ALA 2 21.970 -0.790 -4.467 15 1HB ALA 2 HB2 ALA 2 24.619 -1.003 -3.023 16 2HB ALA 2 HB1 ALA 2 23.071 -1.269 -2.228 17 3HB ALA 2 HB3 ALA 2 23.575 -2.319 -3.549 18 H SER 3 HN SER 3 21.011 1.243 -4.562 19 HA SER 3 HA SER 3 21.711 3.020 -2.312 20 1HB SER 3 HB2 SER 3 23.045 4.062 -4.018 21 2HB SER 3 HB1 SER 3 21.734 3.921 -5.206 22 HG SER 3 HG1 SER 3 21.049 5.104 -2.808 23 H LEU 4 HN LEU 4 19.522 1.716 -4.540 24 HA LEU 4 HA LEU 4 17.277 2.979 -3.082 25 1HB LEU 4 HB2 LEU 4 17.943 4.281 -5.252 26 2HB LEU 4 HB1 LEU 4 17.162 2.940 -6.084 27 HG LEU 4 HG LEU 4 15.261 3.422 -4.248 28 1HD1 LEU 4 HD11 LEU 4 16.769 5.300 -3.329 29 2HD1 LEU 4 HD13 LEU 4 16.362 6.189 -4.794 30 3HD1 LEU 4 HD12 LEU 4 15.095 5.731 -3.660 31 1HD2 LEU 4 HD21 LEU 4 15.728 4.968 -6.820 32 2HD2 LEU 4 HD23 LEU 4 14.875 3.436 -6.657 33 3HD2 LEU 4 HD22 LEU 4 14.186 4.905 -5.973 34 H GLU 5 HN GLU 5 18.682 0.269 -3.991 35 HA GLU 5 HA GLU 5 16.139 -1.160 -4.667 36 1HB GLU 5 HB2 GLU 5 18.863 -1.381 -5.650 37 2HB GLU 5 HB1 GLU 5 18.278 -2.924 -5.041 38 1HG GLU 5 HG2 GLU 5 17.693 -2.640 -7.432 39 2HG GLU 5 HG1 GLU 5 16.241 -2.701 -6.437 40 H GLU 6 HN GLU 6 17.616 -0.330 -2.027 41 HA GLU 6 HA GLU 6 17.043 -2.917 -0.676 42 1HB GLU 6 HB2 GLU 6 19.578 -1.309 -0.267 43 2HB GLU 6 HB1 GLU 6 19.115 -2.732 0.657 44 1HG GLU 6 HG2 GLU 6 18.921 -3.878 -1.699 45 2HG GLU 6 HG1 GLU 6 19.942 -2.546 -2.234 46 H GLN 7 HN GLN 7 17.003 0.481 -0.755 47 HA GLN 7 HA GLN 7 16.817 1.158 1.992 48 1HB GLN 7 HB2 GLN 7 16.863 2.700 -0.083 49 2HB GLN 7 HB1 GLN 7 15.119 2.462 -0.130 50 1HG GLN 7 HG2 GLN 7 15.249 4.342 1.242 51 2HG GLN 7 HG1 GLN 7 15.298 3.063 2.453 52 1HE2 GLN 7 HE22 GLN 7 18.416 5.553 2.132 53 2HE2 GLN 7 HE21 GLN 7 16.916 5.832 1.388 54 H ASN 8 HN ASN 8 15.635 -0.374 3.142 55 HA ASN 8 HA ASN 8 12.896 -1.043 2.351 56 1HB ASN 8 HB2 ASN 8 14.485 -2.612 3.564 57 2HB ASN 8 HB1 ASN 8 14.235 -1.622 5.000 58 1HD2 ASN 8 HD22 ASN 8 11.558 -3.872 5.647 59 2HD2 ASN 8 HD21 ASN 8 13.140 -3.433 6.077 60 H ASN 9 HN ASN 9 14.100 1.703 3.490 61 HA ASN 9 HA ASN 9 12.263 2.221 5.706 62 1HB ASN 9 HB2 ASN 9 14.476 3.335 5.554 63 2HB ASN 9 HB1 ASN 9 13.944 4.156 4.088 64 1HD2 ASN 9 HD22 ASN 9 11.323 5.304 6.888 65 2HD2 ASN 9 HD21 ASN 9 11.292 3.776 6.149 66 H ASP 10 HN ASP 10 11.000 1.351 3.283 67 HA ASP 10 HA ASP 10 9.616 3.814 2.329 68 1HB ASP 10 HB2 ASP 10 10.580 2.134 0.682 69 2HB ASP 10 HB1 ASP 10 9.339 1.011 1.231 70 H ALA 11 HN ALA 11 7.464 4.144 2.686 71 HA ALA 11 HA ALA 11 6.203 2.588 4.803 72 1HB ALA 11 HB1 ALA 11 5.882 5.039 4.585 73 2HB ALA 11 HB3 ALA 11 5.040 4.777 3.061 74 3HB ALA 11 HB2 ALA 11 4.350 4.174 4.565 75 H LEU 12 HN LEU 12 4.828 3.506 1.660 76 HA LEU 12 HA LEU 12 3.201 1.070 1.632 77 1HB LEU 12 HB2 LEU 12 3.544 3.272 -0.418 78 2HB LEU 12 HB1 LEU 12 2.351 1.985 -0.519 79 HG LEU 12 HG LEU 12 2.491 3.635 1.990 80 1HD1 LEU 12 HD11 LEU 12 1.131 4.474 -0.594 81 2HD1 LEU 12 HD13 LEU 12 0.911 5.262 0.966 82 3HD1 LEU 12 HD12 LEU 12 2.483 5.300 0.174 83 1HD2 LEU 12 HD21 LEU 12 0.937 1.536 1.275 84 2HD2 LEU 12 HD23 LEU 12 0.368 2.810 2.346 85 3HD2 LEU 12 HD22 LEU 12 -0.046 2.849 0.636 86 H SER 13 HN SER 13 3.243 -0.484 -0.126 87 HA SER 13 HA SER 13 6.017 -0.981 -1.022 88 1HB SER 13 HB2 SER 13 3.838 -2.658 -0.182 89 2HB SER 13 HB1 SER 13 4.355 -3.135 -1.810 90 HG SER 13 HG1 SER 13 6.149 -3.818 -0.975 91 HA PRO 14 HA PRO 14 5.318 -0.056 -5.275 92 1HB PRO 14 HB2 PRO 14 6.332 -2.418 -6.466 93 2HB PRO 14 HB1 PRO 14 7.219 -0.926 -6.147 94 1HG PRO 14 HG2 PRO 14 7.386 -3.496 -4.728 95 2HG PRO 14 HG1 PRO 14 8.455 -2.099 -4.601 96 1HD PRO 14 HD1 PRO 14 6.528 -2.939 -2.675 97 2HD PRO 14 HD2 PRO 14 7.446 -1.421 -2.677 98 H ALA 15 HN ALA 15 4.712 -3.519 -4.710 99 HA ALA 15 HA ALA 15 2.926 -4.037 -6.792 100 1HB ALA 15 HB3 ALA 15 3.768 -5.370 -4.479 101 2HB ALA 15 HB2 ALA 15 2.012 -5.310 -4.354 102 3HB ALA 15 HB1 ALA 15 2.769 -6.033 -5.769 103 H ILE 16 HN ILE 16 2.438 -1.941 -4.142 104 HA ILE 16 HA ILE 16 -0.282 -2.064 -3.584 105 HB ILE 16 HB ILE 16 1.352 -0.384 -2.655 106 1HG1 ILE 16 HG12 ILE 16 -1.247 0.775 -3.737 107 2HG1 ILE 16 HG11 ILE 16 -1.141 -0.275 -2.332 108 1HG2 ILE 16 HG21 ILE 16 1.763 0.280 -5.283 109 2HG2 ILE 16 HG23 ILE 16 0.652 1.550 -4.791 110 3HG2 ILE 16 HG22 ILE 16 2.170 1.330 -3.932 111 1HD1 ILE 16 HD1 ILE 16 0.401 2.326 -2.561 112 2HD1 ILE 16 HD3 ILE 16 -1.177 2.204 -1.793 113 3HD1 ILE 16 HD2 ILE 16 0.196 1.327 -1.128 114 NH1 ARG 17 NH2 ARG 17 0.305 1.147 -12.279 115 NH2 ARG 17 NH1 ARG 17 -1.130 2.828 -11.701 116 H ARG 17 HN ARG 17 1.205 -1.279 -6.584 117 HA ARG 17 HA ARG 17 -1.220 -0.032 -7.696 118 1HB ARG 17 HB2 ARG 17 1.440 -0.805 -8.912 119 2HB ARG 17 HB1 ARG 17 0.131 -0.078 -9.835 120 1HG ARG 17 HG2 ARG 17 0.816 1.301 -7.299 121 2HG ARG 17 HG1 ARG 17 2.049 1.373 -8.552 122 1HD ARG 17 HD2 ARG 17 -0.854 1.993 -9.146 123 2HD ARG 17 HD1 ARG 17 0.263 3.234 -8.584 124 HE ARG 17 HE ARG 17 1.633 2.751 -10.628 125 1HH1 ARG 17 HH21 ARG 17 1.145 0.636 -12.094 126 2HH1 ARG 17 HH22 ARG 17 -0.267 0.903 -13.063 127 1HH2 ARG 17 HH11 ARG 17 -1.365 3.578 -11.083 128 2HH2 ARG 17 HH12 ARG 17 -1.725 2.613 -12.475 129 NH1 ARG 18 NH2 ARG 18 -1.281 -7.565 -12.593 130 NH2 ARG 18 NH1 ARG 18 -0.006 -7.109 -14.434 131 H ARG 18 HN ARG 18 0.660 -2.998 -8.253 132 HA ARG 18 HA ARG 18 -1.491 -4.105 -9.928 133 1HB ARG 18 HB2 ARG 18 1.147 -5.249 -8.984 134 2HB ARG 18 HB1 ARG 18 0.034 -6.095 -10.053 135 1HG ARG 18 HG2 ARG 18 0.796 -3.302 -10.798 136 2HG ARG 18 HG1 ARG 18 2.014 -4.555 -11.010 137 1HD ARG 18 HD2 ARG 18 -0.817 -4.696 -12.108 138 2HD ARG 18 HD1 ARG 18 0.606 -4.259 -13.053 139 HE ARG 18 HE ARG 18 1.344 -6.679 -12.018 140 1HH1 ARG 18 HH21 ARG 18 -1.440 -7.452 -11.613 141 2HH1 ARG 18 HH22 ARG 18 -1.908 -8.119 -13.141 142 1HH2 ARG 18 HH11 ARG 18 0.790 -6.654 -14.833 143 2HH2 ARG 18 HH12 ARG 18 -0.612 -7.656 -15.013 144 H LEU 19 HN LEU 19 -1.553 -3.586 -6.851 145 HA LEU 19 HA LEU 19 -2.019 -6.266 -5.772 146 1HB LEU 19 HB2 LEU 19 -1.225 -4.131 -4.507 147 2HB LEU 19 HB1 LEU 19 -2.935 -3.721 -4.456 148 HG LEU 19 HG LEU 19 -3.102 -6.290 -3.658 149 1HD1 LEU 19 HD12 LEU 19 -0.587 -6.511 -3.852 150 2HD1 LEU 19 HD11 LEU 19 -0.441 -5.336 -2.549 151 3HD1 LEU 19 HD13 LEU 19 -1.217 -6.889 -2.252 152 1HD2 LEU 19 HD22 LEU 19 -2.376 -3.884 -1.951 153 2HD2 LEU 19 HD21 LEU 19 -3.997 -4.403 -2.400 154 3HD2 LEU 19 HD23 LEU 19 -3.029 -5.388 -1.308 155 H LEU 20 HN LEU 20 -4.056 -3.449 -6.515 156 HA LEU 20 HA LEU 20 -6.538 -4.764 -5.910 157 1HB LEU 20 HB2 LEU 20 -5.786 -2.318 -7.487 158 2HB LEU 20 HB1 LEU 20 -7.449 -2.894 -7.480 159 HG LEU 20 HG LEU 20 -6.064 -2.687 -4.840 160 1HD1 LEU 20 HD11 LEU 20 -7.087 -0.308 -6.429 161 2HD1 LEU 20 HD13 LEU 20 -6.687 -0.267 -4.715 162 3HD1 LEU 20 HD12 LEU 20 -5.427 -0.573 -5.906 163 1HD2 LEU 20 HD23 LEU 20 -8.494 -3.467 -5.385 164 2HD2 LEU 20 HD22 LEU 20 -8.266 -2.337 -4.054 165 3HD2 LEU 20 HD21 LEU 20 -8.828 -1.754 -5.618 166 H ALA 21 HN ALA 21 -4.363 -5.153 -8.461 167 HA ALA 21 HA ALA 21 -6.451 -6.080 -10.356 168 1HB ALA 21 HB2 ALA 21 -4.269 -4.684 -10.910 169 2HB ALA 21 HB1 ALA 21 -3.521 -6.278 -10.936 170 3HB ALA 21 HB3 ALA 21 -4.852 -5.912 -12.029 171 H GLU 22 HN GLU 22 -4.539 -7.310 -7.893 172 HA GLU 22 HA GLU 22 -4.293 -10.003 -9.099 173 1HB GLU 22 HB2 GLU 22 -2.407 -9.103 -7.781 174 2HB GLU 22 HB1 GLU 22 -3.454 -8.987 -6.372 175 1HG GLU 22 HG2 GLU 22 -3.781 -11.398 -6.344 176 2HG GLU 22 HG1 GLU 22 -2.917 -11.574 -7.869 177 H HIS 23 HN HIS 23 -5.894 -8.395 -6.383 178 HA HIS 23 HA HIS 23 -7.466 -10.863 -5.861 179 1HB HIS 23 HB2 HIS 23 -7.718 -8.324 -4.275 180 2HB HIS 23 HB1 HIS 23 -7.934 -9.989 -3.741 181 HD1 HIS 23 HD1 HIS 23 -5.579 -11.337 -3.861 182 HD2 HIS 23 HD2 HIS 23 -5.251 -7.295 -3.702 183 HE1 HIS 23 HE1 HIS 23 -3.293 -10.923 -3.161 184 H ASN 24 HN ASN 24 -7.699 -7.883 -7.471 185 HA ASN 24 HA ASN 24 -9.503 -6.804 -8.524 186 1HB ASN 24 HB2 ASN 24 -10.991 -9.410 -8.193 187 2HB ASN 24 HB1 ASN 24 -11.157 -8.219 -9.481 188 1HD2 ASN 24 HD22 ASN 24 -8.162 -9.273 -11.172 189 2HD2 ASN 24 HD21 ASN 24 -9.139 -7.914 -10.883 190 H LEU 25 HN LEU 25 -10.019 -5.345 -6.892 191 HA LEU 25 HA LEU 25 -12.500 -6.012 -5.391 192 1HB LEU 25 HB2 LEU 25 -9.860 -5.238 -4.245 193 2HB LEU 25 HB1 LEU 25 -11.300 -4.558 -3.497 194 HG LEU 25 HG LEU 25 -11.202 -7.504 -4.106 195 1HD1 LEU 25 HD12 LEU 25 -10.010 -6.130 -1.671 196 2HD1 LEU 25 HD11 LEU 25 -10.255 -7.867 -1.830 197 3HD1 LEU 25 HD13 LEU 25 -9.114 -7.039 -2.885 198 1HD2 LEU 25 HD22 LEU 25 -13.170 -5.927 -3.144 199 2HD2 LEU 25 HD21 LEU 25 -12.983 -7.604 -2.640 200 3HD2 LEU 25 HD23 LEU 25 -12.356 -6.305 -1.630 201 H ASP 26 HN ASP 26 -13.905 -4.582 -6.203 202 HA ASP 26 HA ASP 26 -13.282 -2.113 -7.428 203 1HB ASP 26 HB2 ASP 26 -15.839 -2.703 -5.918 204 2HB ASP 26 HB1 ASP 26 -15.631 -1.607 -7.282 205 H ALA 27 HN ALA 27 -11.885 -0.825 -6.272 206 HA ALA 27 HA ALA 27 -12.079 -0.264 -3.479 207 1HB ALA 27 HB2 ALA 27 -10.589 0.782 -5.783 208 2HB ALA 27 HB1 ALA 27 -10.914 1.995 -4.547 209 3HB ALA 27 HB3 ALA 27 -10.052 0.518 -4.126 210 H SER 28 HN SER 28 -14.275 0.428 -5.803 211 HA SER 28 HA SER 28 -15.031 3.108 -5.488 212 1HB SER 28 HB2 SER 28 -16.314 1.953 -7.078 213 2HB SER 28 HB1 SER 28 -16.617 0.592 -5.981 214 HG SER 28 HG1 SER 28 -17.407 3.184 -5.249 215 H ALA 29 HN ALA 29 -15.750 0.345 -3.410 216 HA ALA 29 HA ALA 29 -17.369 1.934 -1.572 217 1HB ALA 29 HB3 ALA 29 -16.955 -0.802 -2.038 218 2HB ALA 29 HB2 ALA 29 -16.319 -0.513 -0.423 219 3HB ALA 29 HB1 ALA 29 -17.986 -0.091 -0.802 220 H ILE 30 HN ILE 30 -14.027 1.196 -1.964 221 HA ILE 30 HA ILE 30 -13.374 2.029 0.800 222 HB ILE 30 HB ILE 30 -11.499 1.259 -1.454 223 1HG1 ILE 30 HG12 ILE 30 -13.001 -0.608 -1.047 224 2HG1 ILE 30 HG11 ILE 30 -11.449 -0.987 -0.313 225 1HG2 ILE 30 HG21 ILE 30 -11.125 2.153 1.303 226 2HG2 ILE 30 HG23 ILE 30 -10.388 0.581 1.025 227 3HG2 ILE 30 HG22 ILE 30 -9.935 1.953 0.025 228 1HD1 ILE 30 HD2 ILE 30 -12.525 0.109 1.842 229 2HD1 ILE 30 HD1 ILE 30 -14.042 -0.228 1.019 230 3HD1 ILE 30 HD3 ILE 30 -12.942 -1.544 1.410 231 H LYS 31 HN LYS 31 -13.343 4.162 1.150 232 HA LYS 31 HA LYS 31 -13.040 6.139 -0.907 233 1HB LYS 31 HB2 LYS 31 -12.665 7.696 1.078 234 2HB LYS 31 HB1 LYS 31 -14.172 6.787 1.093 235 1HG LYS 31 HG2 LYS 31 -13.279 5.178 2.652 236 2HG LYS 31 HG1 LYS 31 -11.651 5.825 2.478 237 1HD LYS 31 HD2 LYS 31 -12.205 7.829 3.633 238 2HD LYS 31 HD1 LYS 31 -13.934 7.548 3.459 239 1HE LYS 31 HE2 LYS 31 -13.898 5.749 5.037 240 2HE LYS 31 HE1 LYS 31 -12.142 5.661 5.005 241 1HZ LYS 31 HZ2 LYS 31 -12.469 8.170 5.772 242 2HZ LYS 31 HZ1 LYS 31 -13.883 7.496 6.428 243 3HZ LYS 31 HZ3 LYS 31 -12.364 6.873 6.864 244 H GLY 32 HN GLY 32 -11.279 7.794 -0.915 245 1HA GLY 32 HA2 GLY 32 -8.653 6.895 0.062 246 2HA GLY 32 HA1 GLY 32 -8.831 6.898 -1.691 247 H THR 33 HN THR 33 -9.040 8.949 1.182 248 HA THR 33 HA THR 33 -8.873 11.376 -0.508 249 HB THR 33 HB THR 33 -8.994 12.497 1.858 250 HG1 THR 33 HG1 THR 33 -8.825 9.817 2.295 251 1HG2 THR 33 HG23 THR 33 -11.191 10.681 0.795 252 2HG2 THR 33 HG22 THR 33 -11.434 11.795 2.137 253 3HG2 THR 33 HG21 THR 33 -11.044 12.417 0.536 254 H GLY 34 HN GLY 34 -6.619 9.797 -0.723 255 1HA GLY 34 HA2 GLY 34 -4.562 10.673 1.146 256 2HA GLY 34 HA1 GLY 34 -4.285 9.768 -0.340 257 H VAL 35 HN VAL 35 -2.439 11.284 -0.526 258 HA VAL 35 HA VAL 35 -2.805 14.094 -0.924 259 HB VAL 35 HB VAL 35 -0.671 12.469 -2.301 260 1HG1 VAL 35 HG12 VAL 35 -0.847 14.949 -2.669 261 2HG1 VAL 35 HG11 VAL 35 -0.637 15.181 -0.937 262 3HG1 VAL 35 HG13 VAL 35 0.661 14.474 -1.893 263 1HG2 VAL 35 HG23 VAL 35 -0.978 13.147 0.635 264 2HG2 VAL 35 HG22 VAL 35 -0.669 11.569 -0.082 265 3HG2 VAL 35 HG21 VAL 35 0.590 12.800 -0.089 266 H GLY 36 HN GLY 36 -4.004 15.005 -2.466 267 1HA GLY 36 HA2 GLY 36 -4.778 15.514 -4.633 268 2HA GLY 36 HA1 GLY 36 -3.588 14.379 -5.265 269 H GLY 37 HN GLY 37 -5.518 13.018 -2.854 270 1HA GLY 37 HA2 GLY 37 -7.517 11.723 -2.961 271 2HA GLY 37 HA1 GLY 37 -7.672 12.154 -4.661 272 NH1 ARG 38 NH2 ARG 38 0.693 9.187 -2.644 273 NH2 ARG 38 NH1 ARG 38 1.108 7.092 -1.831 274 H ARG 38 HN ARG 38 -4.826 10.775 -3.107 275 HA ARG 38 HA ARG 38 -4.900 8.560 -5.068 276 1HB ARG 38 HB2 ARG 38 -2.812 9.969 -4.443 277 2HB ARG 38 HB1 ARG 38 -2.761 8.978 -2.989 278 1HG ARG 38 HG2 ARG 38 -2.848 6.936 -4.497 279 2HG ARG 38 HG1 ARG 38 -2.632 8.022 -5.865 280 1HD ARG 38 HD2 ARG 38 -0.435 7.223 -5.241 281 2HD ARG 38 HD1 ARG 38 -0.543 8.900 -4.708 282 HE ARG 38 HE ARG 38 -1.281 6.858 -2.706 283 1HH1 ARG 38 HH21 ARG 38 0.120 9.794 -3.194 284 2HH1 ARG 38 HH22 ARG 38 1.500 9.548 -2.176 285 1HH2 ARG 38 HH11 ARG 38 0.845 6.128 -1.773 286 2HH2 ARG 38 HH12 ARG 38 1.920 7.418 -1.349 287 H LEU 39 HN LEU 39 -5.429 6.514 -4.561 288 HA LEU 39 HA LEU 39 -6.545 5.941 -1.945 289 1HB LEU 39 HB2 LEU 39 -7.558 4.872 -3.844 290 2HB LEU 39 HB1 LEU 39 -6.014 4.230 -4.385 291 HG LEU 39 HG LEU 39 -5.898 2.706 -2.510 292 1HD1 LEU 39 HD12 LEU 39 -8.214 4.358 -1.483 293 2HD1 LEU 39 HD11 LEU 39 -7.922 2.729 -0.884 294 3HD1 LEU 39 HD13 LEU 39 -6.701 3.977 -0.667 295 1HD2 LEU 39 HD23 LEU 39 -7.644 2.386 -4.488 296 2HD2 LEU 39 HD22 LEU 39 -7.609 1.261 -3.135 297 3HD2 LEU 39 HD21 LEU 39 -8.814 2.542 -3.182 298 H THR 40 HN THR 40 -5.227 5.684 -0.245 299 HA THR 40 HA THR 40 -2.533 4.555 -0.585 300 HB THR 40 HB THR 40 -2.096 5.399 1.569 301 HG1 THR 40 HG1 THR 40 -3.879 5.419 3.080 302 1HG2 THR 40 HG21 THR 40 -3.428 7.173 0.077 303 2HG2 THR 40 HG23 THR 40 -4.687 6.901 1.277 304 3HG2 THR 40 HG22 THR 40 -3.112 7.510 1.776 305 NH1 ARG 41 NH2 ARG 41 0.910 -3.444 3.834 306 NH2 ARG 41 NH1 ARG 41 -0.754 -4.950 4.260 307 H ARG 41 HN ARG 41 -1.994 2.988 1.437 308 HA ARG 41 HA ARG 41 -3.703 0.625 0.950 309 1HB ARG 41 HB2 ARG 41 -1.160 0.564 0.869 310 2HB ARG 41 HB1 ARG 41 -1.186 0.756 2.618 311 1HG ARG 41 HG2 ARG 41 -3.031 -1.259 2.229 312 2HG ARG 41 HG1 ARG 41 -1.838 -1.606 0.982 313 1HD ARG 41 HD2 ARG 41 -0.048 -1.363 2.777 314 2HD ARG 41 HD1 ARG 41 -1.352 -1.319 3.963 315 HE ARG 41 HE ARG 41 -1.799 -3.611 2.387 316 1HH1 ARG 41 HH21 ARG 41 1.209 -2.602 3.383 317 2HH1 ARG 41 HH22 ARG 41 1.553 -3.966 4.394 318 1HH2 ARG 41 HH11 ARG 41 -1.702 -5.238 4.127 319 2HH2 ARG 41 HH12 ARG 41 -0.140 -5.498 4.826 320 H GLU 42 HN GLU 42 -2.813 2.816 3.532 321 HA GLU 42 HA GLU 42 -3.788 1.352 5.755 322 1HB GLU 42 HB2 GLU 42 -3.925 4.347 5.310 323 2HB GLU 42 HB1 GLU 42 -4.029 3.530 6.866 324 1HG GLU 42 HG2 GLU 42 -1.771 3.713 6.971 325 2HG GLU 42 HG1 GLU 42 -1.708 2.483 5.711 326 H ASP 43 HN ASP 43 -5.453 2.361 3.060 327 HA ASP 43 HA ASP 43 -8.033 2.711 4.486 328 1HB ASP 43 HB2 ASP 43 -7.035 3.283 1.727 329 2HB ASP 43 HB1 ASP 43 -8.758 2.982 1.938 330 H VAL 44 HN VAL 44 -6.664 0.738 1.860 331 HA VAL 44 HA VAL 44 -8.928 -1.078 1.819 332 HB VAL 44 HB VAL 44 -6.187 -1.760 0.775 333 1HG1 VAL 44 HG13 VAL 44 -8.314 -3.279 0.714 334 2HG1 VAL 44 HG12 VAL 44 -8.872 -2.176 -0.539 335 3HG1 VAL 44 HG11 VAL 44 -7.383 -3.087 -0.768 336 1HG2 VAL 44 HG22 VAL 44 -8.084 0.382 -0.126 337 2HG2 VAL 44 HG21 VAL 44 -6.323 0.363 -0.169 338 3HG2 VAL 44 HG23 VAL 44 -7.243 -0.555 -1.357 339 H GLU 45 HN GLU 45 -6.049 -0.819 3.683 340 HA GLU 45 HA GLU 45 -5.505 -3.463 4.430 341 1HB GLU 45 HB2 GLU 45 -4.165 -1.572 5.218 342 2HB GLU 45 HB1 GLU 45 -5.513 -0.999 6.192 343 1HG GLU 45 HG2 GLU 45 -4.875 -3.821 6.690 344 2HG GLU 45 HG1 GLU 45 -3.534 -2.741 7.064 345 H LYS 46 HN LYS 46 -7.901 -1.259 5.849 346 HA LYS 46 HA LYS 46 -8.938 -3.302 7.648 347 1HB LYS 46 HB2 LYS 46 -9.026 -0.750 7.965 348 2HB LYS 46 HB1 LYS 46 -10.375 -0.777 6.836 349 1HG LYS 46 HG2 LYS 46 -11.111 -2.794 8.506 350 2HG LYS 46 HG1 LYS 46 -10.230 -1.768 9.632 351 1HD LYS 46 HD2 LYS 46 -11.603 0.186 8.662 352 2HD LYS 46 HD1 LYS 46 -12.629 -1.046 7.938 353 1HE LYS 46 HE2 LYS 46 -12.151 -0.472 10.859 354 2HE LYS 46 HE1 LYS 46 -13.683 -0.629 10.007 355 1HZ LYS 46 HZ2 LYS 46 -11.854 -2.925 10.162 356 2HZ LYS 46 HZ1 LYS 46 -12.849 -2.546 11.485 357 3HZ LYS 46 HZ3 LYS 46 -13.541 -2.903 9.977 358 H HIS 47 HN HIS 47 -8.885 -4.187 4.957 359 HA HIS 47 HA HIS 47 -11.772 -4.778 4.615 360 1HB HIS 47 HB2 HIS 47 -10.802 -2.811 3.100 361 2HB HIS 47 HB1 HIS 47 -10.230 -4.167 2.131 362 HD1 HIS 47 HD1 HIS 47 -13.464 -3.281 3.754 363 HD2 HIS 47 HD2 HIS 47 -12.102 -4.980 0.331 364 HE1 HIS 47 HE1 HIS 47 -15.460 -3.767 2.463 365 H LEU 48 HN LEU 48 -8.428 -5.459 3.771 366 HA LEU 48 HA LEU 48 -9.149 -8.091 2.649 367 1HB LEU 48 HB2 LEU 48 -6.594 -6.535 2.940 368 2HB LEU 48 HB1 LEU 48 -6.546 -8.253 2.563 369 HG LEU 48 HG LEU 48 -8.439 -6.585 0.972 370 1HD1 LEU 48 HD13 LEU 48 -5.437 -6.345 0.897 371 2HD1 LEU 48 HD12 LEU 48 -6.364 -6.177 -0.590 372 3HD1 LEU 48 HD11 LEU 48 -6.649 -5.075 0.754 373 1HD2 LEU 48 HD21 LEU 48 -7.949 -9.123 0.789 374 2HD2 LEU 48 HD23 LEU 48 -7.954 -8.195 -0.707 375 3HD2 LEU 48 HD22 LEU 48 -6.427 -8.642 0.047 376 H ALA 49 HN ALA 49 -6.580 -7.265 4.950 377 HA ALA 49 HA ALA 49 -7.644 -8.740 7.158 378 1HB ALA 49 HB2 ALA 49 -6.153 -10.272 5.107 379 2HB ALA 49 HB1 ALA 49 -5.683 -10.575 6.777 380 3HB ALA 49 HB3 ALA 49 -7.351 -10.826 6.270 381 H LYS 50 HN LYS 50 -6.491 -8.245 8.948 382 HA LYS 50 HA LYS 50 -4.365 -6.353 8.835 383 1HB LYS 50 HB2 LYS 50 -4.925 -8.243 11.129 384 2HB LYS 50 HB1 LYS 50 -4.179 -6.652 11.216 385 1HG LYS 50 HG2 LYS 50 -6.317 -5.678 10.295 386 2HG LYS 50 HG1 LYS 50 -7.043 -7.275 10.430 387 1HD LYS 50 HD2 LYS 50 -5.794 -6.783 12.919 388 2HD LYS 50 HD1 LYS 50 -6.631 -5.293 12.498 389 1HE LYS 50 HE2 LYS 50 -8.686 -6.660 12.009 390 2HE LYS 50 HE1 LYS 50 -7.835 -8.077 12.609 391 1HZ LYS 50 HZ2 LYS 50 -7.447 -6.446 14.637 392 2HZ LYS 50 HZ1 LYS 50 -8.910 -5.800 14.067 393 3HZ LYS 50 HZ3 LYS 50 -8.821 -7.436 14.511 394 H ALA 51 HN ALA 51 -2.309 -7.051 10.358 395 HA ALA 51 HA ALA 51 -1.202 -9.624 9.411 396 1HB ALA 51 HB3 ALA 51 -0.712 -7.805 7.683 397 2HB ALA 51 HB2 ALA 51 0.317 -7.063 8.903 398 3HB ALA 51 HB1 ALA 51 0.686 -8.677 8.303 Raw file had 398 H/Q atoms Start of MODEL 5 1 OH TYR 1 OH TYR 1 24.593 -4.025 -5.230 2 1H TYR 1 HT2 TYR 1 30.405 -1.815 0.268 3 2H TYR 1 HT1 TYR 1 30.193 -3.260 -0.598 4 3H TYR 1 HT3 TYR 1 31.026 -1.961 -1.306 5 HA TYR 1 HA TYR 1 29.004 -1.728 -2.305 6 1HB TYR 1 HB2 TYR 1 28.149 -3.448 -0.267 7 2HB TYR 1 HB1 TYR 1 27.181 -1.991 -0.055 8 HD1 TYR 1 HD2 TYR 1 25.743 -1.176 -1.905 9 HD2 TYR 1 HD1 TYR 1 27.923 -4.810 -2.266 10 HE1 TYR 1 HE2 TYR 1 24.369 -1.809 -3.834 11 HE2 TYR 1 HE1 TYR 1 26.549 -5.443 -4.196 12 HH TYR 1 HH TYR 1 25.000 -4.788 -5.647 13 H ALA 2 HN ALA 2 30.494 -0.286 0.197 14 HA ALA 2 HA ALA 2 28.560 1.849 0.733 15 1HB ALA 2 HB3 ALA 2 30.318 1.021 2.375 16 2HB ALA 2 HB2 ALA 2 31.514 1.848 1.380 17 3HB ALA 2 HB1 ALA 2 30.240 2.769 2.173 18 H SER 3 HN SER 3 28.605 1.934 -1.856 19 HA SER 3 HA SER 3 30.707 3.834 -2.759 20 1HB SER 3 HB2 SER 3 28.527 2.451 -4.357 21 2HB SER 3 HB1 SER 3 29.898 3.365 -5.017 22 HG SER 3 HG1 SER 3 31.206 1.783 -4.515 23 H LEU 4 HN LEU 4 28.560 4.570 -4.855 24 HA LEU 4 HA LEU 4 27.858 7.100 -3.760 25 1HB LEU 4 HB2 LEU 4 27.537 5.739 -6.236 26 2HB LEU 4 HB1 LEU 4 25.947 6.317 -5.752 27 HG LEU 4 HG LEU 4 26.937 8.585 -5.356 28 1HD1 LEU 4 HD13 LEU 4 29.372 7.079 -5.661 29 2HD1 LEU 4 HD12 LEU 4 29.313 8.320 -6.909 30 3HD1 LEU 4 HD11 LEU 4 29.185 8.772 -5.213 31 1HD2 LEU 4 HD23 LEU 4 27.381 7.400 -8.119 32 2HD2 LEU 4 HD22 LEU 4 25.868 8.067 -7.514 33 3HD2 LEU 4 HD21 LEU 4 27.256 9.120 -7.768 34 H GLU 5 HN GLU 5 26.161 7.775 -2.592 35 HA GLU 5 HA GLU 5 24.673 6.170 -0.911 36 1HB GLU 5 HB2 GLU 5 23.961 8.804 -2.196 37 2HB GLU 5 HB1 GLU 5 22.906 8.040 -1.012 38 1HG GLU 5 HG2 GLU 5 24.707 8.028 0.644 39 2HG GLU 5 HG1 GLU 5 25.842 8.666 -0.543 40 H GLU 6 HN GLU 6 23.961 4.273 -1.901 41 HA GLU 6 HA GLU 6 21.983 4.515 -4.101 42 1HB GLU 6 HB2 GLU 6 23.480 2.200 -2.875 43 2HB GLU 6 HB1 GLU 6 22.121 1.940 -3.961 44 1HG GLU 6 HG2 GLU 6 24.070 3.920 -4.958 45 2HG GLU 6 HG1 GLU 6 24.731 2.297 -4.780 46 H GLN 7 HN GLN 7 22.043 4.401 -0.760 47 HA GLN 7 HA GLN 7 19.816 2.729 -0.146 48 1HB GLN 7 HB2 GLN 7 20.860 5.213 1.235 49 2HB GLN 7 HB1 GLN 7 19.633 4.151 1.918 50 1HG GLN 7 HG2 GLN 7 21.154 2.297 2.005 51 2HG GLN 7 HG1 GLN 7 22.335 3.131 0.998 52 1HE2 GLN 7 HE22 GLN 7 22.666 3.519 4.920 53 2HE2 GLN 7 HE21 GLN 7 21.872 2.248 4.123 54 H ASN 8 HN ASN 8 17.661 3.020 -0.332 55 HA ASN 8 HA ASN 8 16.571 5.732 -0.762 56 1HB ASN 8 HB2 ASN 8 17.262 4.429 -2.996 57 2HB ASN 8 HB1 ASN 8 15.682 3.691 -2.744 58 1HD2 ASN 8 HD22 ASN 8 15.417 6.960 -4.679 59 2HD2 ASN 8 HD21 ASN 8 16.433 5.615 -4.876 60 H ASN 9 HN ASN 9 16.293 2.510 0.256 61 HA ASN 9 HA ASN 9 14.557 1.332 1.322 62 1HB ASN 9 HB2 ASN 9 14.618 3.981 2.319 63 2HB ASN 9 HB1 ASN 9 12.920 3.564 2.113 64 1HD2 ASN 9 HD22 ASN 9 13.342 0.599 4.296 65 2HD2 ASN 9 HD21 ASN 9 12.785 0.897 2.721 66 H ASP 10 HN ASP 10 12.008 1.312 1.492 67 HA ASP 10 HA ASP 10 11.043 1.555 -1.307 68 1HB ASP 10 HB2 ASP 10 9.056 0.223 -0.210 69 2HB ASP 10 HB1 ASP 10 10.573 -0.603 -0.557 70 H ALA 11 HN ALA 11 10.446 3.692 -1.517 71 HA ALA 11 HA ALA 11 9.018 5.184 0.476 72 1HB ALA 11 HB2 ALA 11 9.155 5.569 -2.526 73 2HB ALA 11 HB1 ALA 11 8.526 6.756 -1.388 74 3HB ALA 11 HB3 ALA 11 10.225 6.301 -1.336 75 H LEU 12 HN LEU 12 7.996 3.169 -2.214 76 HA LEU 12 HA LEU 12 5.217 3.239 -1.123 77 1HB LEU 12 HB2 LEU 12 6.100 3.705 -3.967 78 2HB LEU 12 HB1 LEU 12 4.484 3.114 -3.600 79 HG LEU 12 HG LEU 12 5.412 5.450 -2.007 80 1HD1 LEU 12 HD11 LEU 12 4.695 5.628 -4.954 81 2HD1 LEU 12 HD13 LEU 12 4.802 7.007 -3.866 82 3HD1 LEU 12 HD12 LEU 12 6.241 6.062 -4.234 83 1HD2 LEU 12 HD23 LEU 12 3.149 4.421 -1.796 84 2HD2 LEU 12 HD22 LEU 12 3.059 6.100 -2.322 85 3HD2 LEU 12 HD21 LEU 12 2.840 4.798 -3.488 86 H SER 13 HN SER 13 3.901 1.395 -1.977 87 HA SER 13 HA SER 13 5.444 -1.057 -1.769 88 1HB SER 13 HB2 SER 13 2.687 -0.270 -1.491 89 2HB SER 13 HB1 SER 13 2.815 -1.718 -2.509 90 HG SER 13 HG1 SER 13 3.535 -1.323 0.140 91 HA PRO 14 HA PRO 14 5.948 -1.093 -6.305 92 1HB PRO 14 HB2 PRO 14 7.120 -3.700 -6.252 93 2HB PRO 14 HB1 PRO 14 7.940 -2.153 -6.470 94 1HG PRO 14 HG2 PRO 14 7.984 -3.874 -4.135 95 2HG PRO 14 HG1 PRO 14 8.842 -2.350 -4.371 96 1HD PRO 14 HD1 PRO 14 6.536 -2.844 -2.706 97 2HD PRO 14 HD2 PRO 14 7.401 -1.313 -2.943 98 H ALA 15 HN ALA 15 3.997 -2.862 -4.329 99 HA ALA 15 HA ALA 15 2.911 -4.537 -6.561 100 1HB ALA 15 HB2 ALA 15 3.311 -5.005 -3.705 101 2HB ALA 15 HB1 ALA 15 1.677 -5.392 -4.235 102 3HB ALA 15 HB3 ALA 15 3.057 -6.166 -5.005 103 H ILE 16 HN ILE 16 2.197 -2.000 -4.310 104 HA ILE 16 HA ILE 16 -0.582 -2.006 -4.146 105 HB ILE 16 HB ILE 16 1.092 -0.288 -3.212 106 1HG1 ILE 16 HG12 ILE 16 -1.502 0.692 -4.456 107 2HG1 ILE 16 HG11 ILE 16 -1.378 -0.163 -2.921 108 1HG2 ILE 16 HG23 ILE 16 1.847 0.233 -5.648 109 2HG2 ILE 16 HG22 ILE 16 0.399 1.231 -5.723 110 3HG2 ILE 16 HG21 ILE 16 1.651 1.584 -4.536 111 1HD1 ILE 16 HD3 ILE 16 0.247 1.687 -2.191 112 2HD1 ILE 16 HD2 ILE 16 -0.285 2.576 -3.615 113 3HD1 ILE 16 HD1 ILE 16 -1.441 2.162 -2.353 114 NH1 ARG 17 NH2 ARG 17 3.286 0.278 -12.699 115 NH2 ARG 17 NH1 ARG 17 4.785 -1.433 -12.481 116 H ARG 17 HN ARG 17 1.270 -1.819 -6.977 117 HA ARG 17 HA ARG 17 -0.653 -0.317 -8.576 118 1HB ARG 17 HB2 ARG 17 1.695 -2.067 -9.335 119 2HB ARG 17 HB1 ARG 17 0.736 -1.157 -10.498 120 1HG ARG 17 HG2 ARG 17 1.413 0.928 -9.599 121 2HG ARG 17 HG1 ARG 17 1.966 0.199 -8.096 122 1HD ARG 17 HD2 ARG 17 3.651 0.864 -10.118 123 2HD ARG 17 HD1 ARG 17 3.976 -0.461 -9.004 124 HE ARG 17 HE ARG 17 2.804 -1.926 -10.777 125 1HH1 ARG 17 HH21 ARG 17 2.513 0.792 -12.328 126 2HH1 ARG 17 HH22 ARG 17 3.684 0.540 -13.578 127 1HH2 ARG 17 HH11 ARG 17 5.135 -2.202 -11.946 128 2HH2 ARG 17 HH12 ARG 17 5.208 -1.199 -13.357 129 NH1 ARG 18 NH1 ARG 18 -1.788 -3.431 -13.561 130 NH2 ARG 18 NH2 ARG 18 -2.754 -4.877 -15.044 131 H ARG 18 HN ARG 18 0.402 -3.722 -8.757 132 HA ARG 18 HA ARG 18 -2.065 -4.413 -10.201 133 1HB ARG 18 HB2 ARG 18 0.430 -5.891 -9.421 134 2HB ARG 18 HB1 ARG 18 -0.989 -6.783 -9.958 135 1HG ARG 18 HG2 ARG 18 -0.137 -4.428 -11.592 136 2HG ARG 18 HG1 ARG 18 0.838 -5.889 -11.700 137 1HD ARG 18 HD2 ARG 18 -1.036 -7.199 -12.425 138 2HD ARG 18 HD1 ARG 18 -2.178 -5.926 -11.995 139 HE ARG 18 HE ARG 18 -0.352 -5.867 -14.345 140 1HH1 ARG 18 HH11 ARG 18 -1.101 -3.261 -12.855 141 2HH1 ARG 18 HH12 ARG 18 -2.409 -2.699 -13.840 142 1HH2 ARG 18 HH21 ARG 18 -2.790 -5.789 -15.449 143 2HH2 ARG 18 HH22 ARG 18 -3.392 -4.169 -15.348 144 H LEU 19 HN LEU 19 -1.018 -4.327 -6.961 145 HA LEU 19 HA LEU 19 -2.279 -6.480 -5.721 146 1HB LEU 19 HB2 LEU 19 -0.983 -4.588 -4.610 147 2HB LEU 19 HB1 LEU 19 -2.474 -3.655 -4.664 148 HG LEU 19 HG LEU 19 -3.424 -5.961 -3.608 149 1HD1 LEU 19 HD13 LEU 19 -1.080 -6.915 -3.641 150 2HD1 LEU 19 HD12 LEU 19 -0.626 -5.682 -2.468 151 3HD1 LEU 19 HD11 LEU 19 -1.825 -6.899 -2.046 152 1HD2 LEU 19 HD22 LEU 19 -2.073 -3.658 -2.165 153 2HD2 LEU 19 HD21 LEU 19 -3.773 -3.775 -2.608 154 3HD2 LEU 19 HD23 LEU 19 -3.113 -4.834 -1.367 155 H LEU 20 HN LEU 20 -3.724 -3.597 -7.091 156 HA LEU 20 HA LEU 20 -6.378 -4.073 -6.046 157 1HB LEU 20 HB2 LEU 20 -5.432 -2.465 -8.432 158 2HB LEU 20 HB1 LEU 20 -7.074 -2.434 -7.800 159 HG LEU 20 HG LEU 20 -4.905 -2.004 -5.812 160 1HD1 LEU 20 HD12 LEU 20 -5.575 -0.061 -8.037 161 2HD1 LEU 20 HD11 LEU 20 -4.899 0.471 -6.501 162 3HD1 LEU 20 HD13 LEU 20 -3.983 -0.620 -7.536 163 1HD2 LEU 20 HD21 LEU 20 -7.339 -1.940 -5.269 164 2HD2 LEU 20 HD23 LEU 20 -6.555 -0.397 -4.946 165 3HD2 LEU 20 HD22 LEU 20 -7.536 -0.600 -6.394 166 H ALA 21 HN ALA 21 -4.848 -4.691 -9.190 167 HA ALA 21 HA ALA 21 -7.185 -6.093 -10.215 168 1HB ALA 21 HB3 ALA 21 -4.576 -5.251 -11.213 169 2HB ALA 21 HB2 ALA 21 -5.013 -6.861 -11.777 170 3HB ALA 21 HB1 ALA 21 -6.080 -5.497 -12.094 171 H GLU 22 HN GLU 22 -4.698 -6.897 -8.098 172 HA GLU 22 HA GLU 22 -4.468 -9.717 -8.809 173 1HB GLU 22 HB2 GLU 22 -2.656 -8.469 -7.640 174 2HB GLU 22 HB1 GLU 22 -3.699 -8.320 -6.232 175 1HG GLU 22 HG2 GLU 22 -3.095 -10.387 -5.549 176 2HG GLU 22 HG1 GLU 22 -3.682 -11.071 -7.063 177 H HIS 23 HN HIS 23 -6.139 -7.862 -6.289 178 HA HIS 23 HA HIS 23 -7.668 -10.325 -5.556 179 1HB HIS 23 HB2 HIS 23 -7.469 -7.695 -4.067 180 2HB HIS 23 HB1 HIS 23 -8.232 -9.170 -3.482 181 HD1 HIS 23 HD1 HIS 23 -6.236 -11.203 -3.885 182 HD2 HIS 23 HD2 HIS 23 -5.053 -7.464 -2.844 183 HE1 HIS 23 HE1 HIS 23 -4.029 -11.492 -2.919 184 H ASN 24 HN ASN 24 -7.897 -7.535 -7.374 185 HA ASN 24 HA ASN 24 -9.735 -6.618 -8.528 186 1HB ASN 24 HB2 ASN 24 -10.470 -9.207 -8.149 187 2HB ASN 24 HB1 ASN 24 -11.732 -8.386 -7.236 188 1HD2 ASN 24 HD22 ASN 24 -11.851 -8.337 -11.255 189 2HD2 ASN 24 HD21 ASN 24 -10.746 -9.285 -10.382 190 H LEU 25 HN LEU 25 -8.856 -5.594 -6.049 191 HA LEU 25 HA LEU 25 -11.282 -4.944 -4.502 192 1HB LEU 25 HB2 LEU 25 -8.346 -4.575 -4.146 193 2HB LEU 25 HB1 LEU 25 -9.407 -3.436 -3.329 194 HG LEU 25 HG LEU 25 -9.902 -6.413 -3.153 195 1HD1 LEU 25 HD11 LEU 25 -8.113 -4.730 -1.363 196 2HD1 LEU 25 HD13 LEU 25 -8.593 -6.393 -1.042 197 3HD1 LEU 25 HD12 LEU 25 -7.573 -6.022 -2.427 198 1HD2 LEU 25 HD21 LEU 25 -11.335 -4.208 -2.291 199 2HD2 LEU 25 HD23 LEU 25 -11.465 -5.822 -1.604 200 3HD2 LEU 25 HD22 LEU 25 -10.404 -4.632 -0.860 201 H ASP 26 HN ASP 26 -12.361 -3.780 -6.225 202 HA ASP 26 HA ASP 26 -11.215 -1.416 -7.409 203 1HB ASP 26 HB2 ASP 26 -14.134 -2.144 -7.032 204 2HB ASP 26 HB1 ASP 26 -13.510 -0.928 -8.143 205 H ALA 27 HN ALA 27 -10.711 0.380 -6.326 206 HA ALA 27 HA ALA 27 -11.255 1.033 -3.693 207 1HB ALA 27 HB1 ALA 27 -11.020 2.906 -6.061 208 2HB ALA 27 HB3 ALA 27 -10.986 3.441 -4.385 209 3HB ALA 27 HB2 ALA 27 -9.724 2.376 -4.995 210 H SER 28 HN SER 28 -13.472 1.048 -6.319 211 HA SER 28 HA SER 28 -15.398 2.931 -5.480 212 1HB SER 28 HB2 SER 28 -15.300 0.711 -7.319 213 2HB SER 28 HB1 SER 28 -16.843 0.694 -6.443 214 HG SER 28 HG1 SER 28 -15.750 3.129 -7.316 215 H ALA 29 HN ALA 29 -15.002 -0.455 -4.515 216 HA ALA 29 HA ALA 29 -17.256 -0.402 -2.685 217 1HB ALA 29 HB1 ALA 29 -16.360 -2.494 -3.719 218 2HB ALA 29 HB3 ALA 29 -14.906 -2.314 -2.740 219 3HB ALA 29 HB2 ALA 29 -16.462 -2.589 -1.963 220 H ILE 30 HN ILE 30 -13.886 0.398 -2.494 221 HA ILE 30 HA ILE 30 -13.935 0.493 0.455 222 HB ILE 30 HB ILE 30 -11.736 1.416 -1.415 223 1HG1 ILE 30 HG12 ILE 30 -12.233 -0.891 -1.977 224 2HG1 ILE 30 HG11 ILE 30 -10.763 -0.883 -1.019 225 1HG2 ILE 30 HG22 ILE 30 -11.994 1.012 1.536 226 2HG2 ILE 30 HG21 ILE 30 -10.483 0.495 0.804 227 3HG2 ILE 30 HG23 ILE 30 -11.013 2.162 0.642 228 1HD1 ILE 30 HD1 ILE 30 -12.371 -1.228 1.019 229 2HD1 ILE 30 HD3 ILE 30 -13.543 -1.718 -0.198 230 3HD1 ILE 30 HD2 ILE 30 -12.032 -2.600 -0.025 231 H LYS 31 HN LYS 31 -12.662 2.652 1.229 232 HA LYS 31 HA LYS 31 -14.111 4.977 0.021 233 1HB LYS 31 HB2 LYS 31 -13.772 4.219 2.919 234 2HB LYS 31 HB1 LYS 31 -14.166 5.863 2.430 235 1HG LYS 31 HG2 LYS 31 -15.778 3.622 1.266 236 2HG LYS 31 HG1 LYS 31 -16.087 4.078 2.937 237 1HD LYS 31 HD2 LYS 31 -16.835 6.206 2.359 238 2HD LYS 31 HD1 LYS 31 -15.884 6.252 0.880 239 1HE LYS 31 HE2 LYS 31 -18.154 4.287 1.210 240 2HE LYS 31 HE1 LYS 31 -18.450 5.929 0.653 241 1HZ LYS 31 HZ3 LYS 31 -16.457 5.277 -0.940 242 2HZ LYS 31 HZ2 LYS 31 -17.107 3.727 -0.690 243 3HZ LYS 31 HZ1 LYS 31 -18.080 4.964 -1.328 244 H GLY 32 HN GLY 32 -12.314 5.708 -1.110 245 1HA GLY 32 HA2 GLY 32 -9.798 6.178 0.361 246 2HA GLY 32 HA1 GLY 32 -10.053 6.452 -1.361 247 H THR 33 HN THR 33 -9.376 8.031 1.369 248 HA THR 33 HA THR 33 -10.508 10.558 0.311 249 HB THR 33 HB THR 33 -11.319 11.201 2.621 250 HG1 THR 33 HG1 THR 33 -11.353 8.614 3.448 251 1HG2 THR 33 HG22 THR 33 -12.861 9.996 0.934 252 2HG2 THR 33 HG21 THR 33 -12.474 8.514 1.804 253 3HG2 THR 33 HG23 THR 33 -13.306 9.829 2.630 254 H GLY 34 HN GLY 34 -7.832 9.279 0.588 255 1HA GLY 34 HA2 GLY 34 -6.447 10.830 2.646 256 2HA GLY 34 HA1 GLY 34 -5.682 9.791 1.446 257 H VAL 35 HN VAL 35 -4.167 11.681 1.384 258 HA VAL 35 HA VAL 35 -4.728 14.260 0.526 259 HB VAL 35 HB VAL 35 -2.470 12.478 -0.427 260 1HG1 VAL 35 HG11 VAL 35 -3.015 15.440 -0.645 261 2HG1 VAL 35 HG13 VAL 35 -1.363 14.833 -0.611 262 3HG1 VAL 35 HG12 VAL 35 -2.458 14.333 -1.895 263 1HG2 VAL 35 HG21 VAL 35 -2.829 12.897 2.093 264 2HG2 VAL 35 HG23 VAL 35 -1.247 13.315 1.442 265 3HG2 VAL 35 HG22 VAL 35 -2.434 14.578 1.752 266 H GLY 36 HN GLY 36 -5.246 15.254 -1.385 267 1HA GLY 36 HA2 GLY 36 -6.282 15.413 -3.491 268 2HA GLY 36 HA1 GLY 36 -5.070 14.236 -3.987 269 H GLY 37 HN GLY 37 -7.202 13.308 -1.462 270 1HA GLY 37 HA2 GLY 37 -8.992 11.786 -1.401 271 2HA GLY 37 HA1 GLY 37 -9.344 12.246 -3.064 272 NH1 ARG 38 NH2 ARG 38 -1.048 11.916 -6.477 273 NH2 ARG 38 NH1 ARG 38 -2.525 13.473 -5.696 274 H ARG 38 HN ARG 38 -6.201 11.400 -3.103 275 HA ARG 38 HA ARG 38 -6.547 9.035 -4.611 276 1HB ARG 38 HB2 ARG 38 -4.332 10.518 -3.470 277 2HB ARG 38 HB1 ARG 38 -4.044 8.785 -3.372 278 1HG ARG 38 HG2 ARG 38 -4.427 8.521 -5.752 279 2HG ARG 38 HG1 ARG 38 -4.959 10.194 -5.899 280 1HD ARG 38 HD2 ARG 38 -2.172 9.280 -5.099 281 2HD ARG 38 HD1 ARG 38 -2.622 9.986 -6.650 282 HE ARG 38 HE ARG 38 -2.983 11.538 -4.123 283 1HH1 ARG 38 HH21 ARG 38 -0.727 10.968 -6.486 284 2HH1 ARG 38 HH22 ARG 38 -0.583 12.605 -7.031 285 1HH2 ARG 38 HH11 ARG 38 -3.313 13.694 -5.121 286 2HH2 ARG 38 HH12 ARG 38 -2.086 14.189 -6.238 287 H LEU 39 HN LEU 39 -6.214 6.826 -4.090 288 HA LEU 39 HA LEU 39 -7.228 6.108 -1.435 289 1HB LEU 39 HB2 LEU 39 -8.038 4.888 -3.399 290 2HB LEU 39 HB1 LEU 39 -6.398 4.405 -3.806 291 HG LEU 39 HG LEU 39 -6.235 3.101 -1.719 292 1HD1 LEU 39 HD13 LEU 39 -8.891 4.420 -1.209 293 2HD1 LEU 39 HD12 LEU 39 -8.568 2.835 -0.514 294 3HD1 LEU 39 HD11 LEU 39 -7.535 4.201 -0.107 295 1HD2 LEU 39 HD22 LEU 39 -7.571 2.355 -3.919 296 2HD2 LEU 39 HD21 LEU 39 -7.470 1.313 -2.503 297 3HD2 LEU 39 HD23 LEU 39 -8.909 2.290 -2.775 298 H THR 40 HN THR 40 -6.026 5.490 0.259 299 HA THR 40 HA THR 40 -3.092 5.251 -0.133 300 HB THR 40 HB THR 40 -2.961 5.562 2.328 301 HG1 THR 40 HG1 THR 40 -5.615 4.864 1.920 302 1HG2 THR 40 HG23 THR 40 -4.282 7.439 0.548 303 2HG2 THR 40 HG22 THR 40 -4.995 7.540 2.155 304 3HG2 THR 40 HG21 THR 40 -3.266 7.793 1.941 305 NH1 ARG 41 NH2 ARG 41 -1.920 -2.808 3.456 306 NH2 ARG 41 NH1 ARG 41 -0.695 -4.091 2.015 307 H ARG 41 HN ARG 41 -2.277 3.691 1.874 308 HA ARG 41 HA ARG 41 -3.335 1.026 1.085 309 1HB ARG 41 HB2 ARG 41 -0.864 1.574 0.931 310 2HB ARG 41 HB1 ARG 41 -0.845 1.636 2.690 311 1HG ARG 41 HG2 ARG 41 -2.182 -0.748 2.125 312 2HG ARG 41 HG1 ARG 41 -0.902 -0.692 0.919 313 1HD ARG 41 HD2 ARG 41 0.703 -0.124 2.824 314 2HD ARG 41 HD1 ARG 41 -0.606 -0.531 3.932 315 HE ARG 41 HE ARG 41 1.062 -2.447 2.742 316 1HH1 ARG 41 HH21 ARG 41 -1.995 -1.982 4.014 317 2HH1 ARG 41 HH22 ARG 41 -2.672 -3.466 3.433 318 1HH2 ARG 41 HH11 ARG 41 0.147 -4.226 1.494 319 2HH2 ARG 41 HH12 ARG 41 -1.427 -4.771 1.968 320 H GLU 42 HN GLU 42 -3.063 3.179 3.792 321 HA GLU 42 HA GLU 42 -3.589 1.204 5.845 322 1HB GLU 42 HB2 GLU 42 -3.720 4.210 5.740 323 2HB GLU 42 HB1 GLU 42 -4.253 3.326 7.166 324 1HG GLU 42 HG2 GLU 42 -2.049 2.243 7.345 325 2HG GLU 42 HG1 GLU 42 -1.512 3.063 5.880 326 H ASP 43 HN ASP 43 -5.497 2.420 3.407 327 HA ASP 43 HA ASP 43 -8.010 2.308 4.980 328 1HB ASP 43 HB2 ASP 43 -7.277 3.249 2.227 329 2HB ASP 43 HB1 ASP 43 -8.954 2.850 2.589 330 H VAL 44 HN VAL 44 -6.744 0.884 1.968 331 HA VAL 44 HA VAL 44 -8.751 -1.074 1.622 332 HB VAL 44 HB VAL 44 -5.823 -1.496 0.987 333 1HG1 VAL 44 HG11 VAL 44 -7.469 -3.383 0.655 334 2HG1 VAL 44 HG13 VAL 44 -8.348 -2.349 -0.467 335 3HG1 VAL 44 HG12 VAL 44 -6.700 -2.846 -0.834 336 1HG2 VAL 44 HG22 VAL 44 -7.936 0.144 -0.447 337 2HG2 VAL 44 HG21 VAL 44 -6.392 0.716 0.178 338 3HG2 VAL 44 HG23 VAL 44 -6.434 -0.374 -1.204 339 H GLU 45 HN GLU 45 -6.069 -0.954 3.822 340 HA GLU 45 HA GLU 45 -5.836 -3.704 4.490 341 1HB GLU 45 HB2 GLU 45 -4.314 -1.843 5.248 342 2HB GLU 45 HB1 GLU 45 -5.554 -1.381 6.409 343 1HG GLU 45 HG2 GLU 45 -5.469 -3.687 7.368 344 2HG GLU 45 HG1 GLU 45 -4.165 -4.080 6.251 345 H LYS 46 HN LYS 46 -7.698 -1.192 6.203 346 HA LYS 46 HA LYS 46 -9.010 -2.821 8.057 347 1HB LYS 46 HB2 LYS 46 -9.925 -0.350 6.591 348 2HB LYS 46 HB1 LYS 46 -10.934 -1.124 7.807 349 1HG LYS 46 HG2 LYS 46 -9.068 -0.933 9.446 350 2HG LYS 46 HG1 LYS 46 -8.102 -0.107 8.228 351 1HD LYS 46 HD2 LYS 46 -9.022 1.762 9.204 352 2HD LYS 46 HD1 LYS 46 -10.349 1.398 8.106 353 1HE LYS 46 HE2 LYS 46 -11.380 1.649 10.238 354 2HE LYS 46 HE1 LYS 46 -11.283 -0.090 9.990 355 1HZ LYS 46 HZ1 LYS 46 -9.104 0.048 11.232 356 2HZ LYS 46 HZ3 LYS 46 -9.575 1.612 11.695 357 3HZ LYS 46 HZ2 LYS 46 -10.518 0.274 12.145 358 H HIS 47 HN HIS 47 -9.259 -2.944 4.686 359 HA HIS 47 HA HIS 47 -11.977 -4.086 4.669 360 1HB HIS 47 HB2 HIS 47 -10.715 -2.656 2.804 361 2HB HIS 47 HB1 HIS 47 -10.181 -4.256 2.289 362 HD1 HIS 47 HD1 HIS 47 -13.432 -2.694 3.209 363 HD2 HIS 47 HD2 HIS 47 -11.976 -5.488 0.655 364 HE1 HIS 47 HE1 HIS 47 -15.353 -3.413 1.911 365 H LEU 48 HN LEU 48 -8.718 -5.204 3.751 366 HA LEU 48 HA LEU 48 -9.335 -7.908 3.298 367 1HB LEU 48 HB2 LEU 48 -6.838 -6.745 4.559 368 2HB LEU 48 HB1 LEU 48 -6.961 -8.371 3.903 369 HG LEU 48 HG LEU 48 -7.468 -5.827 2.311 370 1HD1 LEU 48 HD13 LEU 48 -5.085 -6.107 3.007 371 2HD1 LEU 48 HD12 LEU 48 -5.081 -7.704 2.267 372 3HD1 LEU 48 HD11 LEU 48 -5.293 -6.272 1.267 373 1HD2 LEU 48 HD23 LEU 48 -7.619 -8.763 1.718 374 2HD2 LEU 48 HD22 LEU 48 -8.623 -7.450 1.114 375 3HD2 LEU 48 HD21 LEU 48 -7.011 -7.700 0.454 376 H ALA 49 HN ALA 49 -8.419 -9.708 4.844 377 HA ALA 49 HA ALA 49 -10.054 -9.566 7.263 378 1HB ALA 49 HB2 ALA 49 -8.178 -11.714 6.243 379 2HB ALA 49 HB1 ALA 49 -9.256 -11.895 7.623 380 3HB ALA 49 HB3 ALA 49 -9.922 -11.661 6.010 381 H LYS 50 HN LYS 50 -9.374 -9.248 9.321 382 HA LYS 50 HA LYS 50 -6.686 -8.201 9.733 383 1HB LYS 50 HB2 LYS 50 -8.768 -8.873 11.826 384 2HB LYS 50 HB1 LYS 50 -7.401 -7.779 12.003 385 1HG LYS 50 HG2 LYS 50 -8.344 -6.298 10.266 386 2HG LYS 50 HG1 LYS 50 -9.690 -7.407 10.040 387 1HD LYS 50 HD2 LYS 50 -10.382 -5.572 11.517 388 2HD LYS 50 HD1 LYS 50 -10.342 -7.078 12.423 389 1HE LYS 50 HE2 LYS 50 -7.847 -5.420 12.362 390 2HE LYS 50 HE1 LYS 50 -9.178 -4.862 13.363 391 1HZ LYS 50 HZ2 LYS 50 -8.726 -7.652 13.685 392 2HZ LYS 50 HZ1 LYS 50 -7.322 -6.757 14.022 393 3HZ LYS 50 HZ3 LYS 50 -8.764 -6.420 14.854 394 H ALA 51 HN ALA 51 -5.267 -9.916 9.335 395 HA ALA 51 HA ALA 51 -5.568 -12.396 10.909 396 1HB ALA 51 HB3 ALA 51 -4.668 -12.060 8.420 397 2HB ALA 51 HB2 ALA 51 -3.137 -11.848 9.266 398 3HB ALA 51 HB1 ALA 51 -4.047 -13.344 9.454 Raw file had 398 H/Q atoms Start of MODEL 6 1 OH TYR 1 OH TYR 1 30.493 11.671 3.644 2 1H TYR 1 HT3 TYR 1 26.731 9.089 -1.839 3 2H TYR 1 HT2 TYR 1 27.756 9.098 -0.485 4 3H TYR 1 HT1 TYR 1 26.685 7.803 -0.731 5 HA TYR 1 HA TYR 1 25.715 9.113 0.938 6 1HB TYR 1 HB2 TYR 1 26.379 11.425 -0.897 7 2HB TYR 1 HB1 TYR 1 25.257 11.573 0.454 8 HD1 TYR 1 HD2 TYR 1 26.152 10.727 2.773 9 HD2 TYR 1 HD1 TYR 1 28.678 11.717 -0.503 10 HE1 TYR 1 HE2 TYR 1 28.040 11.002 4.312 11 HE2 TYR 1 HE1 TYR 1 30.566 11.992 1.036 12 HH TYR 1 HH TYR 1 30.334 11.115 4.411 13 H ALA 2 HN ALA 2 24.291 11.342 -1.058 14 HA ALA 2 HA ALA 2 21.756 10.213 -1.130 15 1HB ALA 2 HB3 ALA 2 22.987 12.455 -2.275 16 2HB ALA 2 HB2 ALA 2 22.277 11.587 -3.633 17 3HB ALA 2 HB1 ALA 2 21.265 12.087 -2.282 18 H SER 3 HN SER 3 20.542 9.241 -2.923 19 HA SER 3 HA SER 3 22.034 7.886 -5.041 20 1HB SER 3 HB2 SER 3 20.706 6.175 -2.912 21 2HB SER 3 HB1 SER 3 21.651 5.610 -4.306 22 HG SER 3 HG1 SER 3 23.083 5.747 -2.635 23 H LEU 4 HN LEU 4 20.689 7.094 -6.661 24 HA LEU 4 HA LEU 4 18.020 8.225 -6.737 25 1HB LEU 4 HB2 LEU 4 17.873 7.058 -8.937 26 2HB LEU 4 HB1 LEU 4 19.328 8.035 -8.784 27 HG LEU 4 HG LEU 4 19.939 5.469 -7.712 28 1HD1 LEU 4 HD12 LEU 4 17.966 4.652 -8.991 29 2HD1 LEU 4 HD11 LEU 4 18.643 5.351 -10.458 30 3HD1 LEU 4 HD13 LEU 4 19.471 4.022 -9.653 31 1HD2 LEU 4 HD22 LEU 4 20.673 6.827 -10.329 32 2HD2 LEU 4 HD21 LEU 4 21.533 6.985 -8.801 33 3HD2 LEU 4 HD23 LEU 4 21.521 5.441 -9.648 34 H GLU 5 HN GLU 5 19.079 5.702 -5.037 35 HA GLU 5 HA GLU 5 16.861 3.847 -5.666 36 1HB GLU 5 HB2 GLU 5 19.299 3.179 -5.051 37 2HB GLU 5 HB1 GLU 5 18.805 3.510 -3.396 38 1HG GLU 5 HG2 GLU 5 16.724 2.002 -4.048 39 2HG GLU 5 HG1 GLU 5 17.827 1.380 -5.273 40 H GLU 6 HN GLU 6 17.943 5.995 -3.091 41 HA GLU 6 HA GLU 6 15.981 5.289 -1.146 42 1HB GLU 6 HB2 GLU 6 17.789 7.583 -1.632 43 2HB GLU 6 HB1 GLU 6 16.380 7.924 -0.635 44 1HG GLU 6 HG2 GLU 6 16.954 6.101 0.885 45 2HG GLU 6 HG1 GLU 6 18.284 5.607 -0.159 46 H GLN 7 HN GLN 7 13.841 5.409 -1.339 47 HA GLN 7 HA GLN 7 12.625 7.163 -3.363 48 1HB GLN 7 HB2 GLN 7 11.744 4.894 -1.666 49 2HB GLN 7 HB1 GLN 7 10.506 6.072 -2.086 50 1HG GLN 7 HG2 GLN 7 10.663 4.247 -3.778 51 2HG GLN 7 HG1 GLN 7 11.045 5.820 -4.474 52 1HE2 GLN 7 HE22 GLN 7 13.897 2.930 -4.299 53 2HE2 GLN 7 HE21 GLN 7 12.350 2.677 -3.648 54 H ASN 8 HN ASN 8 10.648 8.441 -2.693 55 HA ASN 8 HA ASN 8 11.420 10.237 -0.516 56 1HB ASN 8 HB2 ASN 8 9.216 10.190 -2.560 57 2HB ASN 8 HB1 ASN 8 9.136 11.307 -1.200 58 1HD2 ASN 8 HD22 ASN 8 11.325 13.558 -2.751 59 2HD2 ASN 8 HD21 ASN 8 10.032 13.294 -1.683 60 H ASN 9 HN ASN 9 9.743 10.913 1.111 61 HA ASN 9 HA ASN 9 8.626 8.477 2.356 62 1HB ASN 9 HB2 ASN 9 8.337 9.860 4.341 63 2HB ASN 9 HB1 ASN 9 9.954 10.125 3.694 64 1HD2 ASN 9 HD22 ASN 9 9.412 13.550 3.149 65 2HD2 ASN 9 HD21 ASN 9 10.512 12.261 3.241 66 H ASP 10 HN ASP 10 7.591 11.158 0.509 67 HA ASP 10 HA ASP 10 4.749 10.756 1.329 68 1HB ASP 10 HB2 ASP 10 6.028 12.962 -0.310 69 2HB ASP 10 HB1 ASP 10 4.328 12.889 0.151 70 H ALA 11 HN ALA 11 6.511 9.089 -0.540 71 HA ALA 11 HA ALA 11 4.955 9.375 -3.063 72 1HB ALA 11 HB3 ALA 11 7.507 7.953 -2.333 73 2HB ALA 11 HB2 ALA 11 6.648 7.567 -3.821 74 3HB ALA 11 HB1 ALA 11 7.254 9.198 -3.553 75 H LEU 12 HN LEU 12 4.046 7.451 -4.055 76 HA LEU 12 HA LEU 12 2.751 5.731 -2.046 77 1HB LEU 12 HB2 LEU 12 2.445 5.930 -5.053 78 2HB LEU 12 HB1 LEU 12 1.491 4.860 -4.032 79 HG LEU 12 HG LEU 12 1.626 7.716 -3.194 80 1HD1 LEU 12 HD13 LEU 12 0.042 6.749 -5.600 81 2HD1 LEU 12 HD12 LEU 12 -0.185 8.306 -4.808 82 3HD1 LEU 12 HD11 LEU 12 1.333 7.946 -5.622 83 1HD2 LEU 12 HD21 LEU 12 0.324 5.907 -2.015 84 2HD2 LEU 12 HD23 LEU 12 -0.677 7.254 -2.546 85 3HD2 LEU 12 HD22 LEU 12 -0.672 5.747 -3.457 86 H SER 13 HN SER 13 2.498 3.325 -2.804 87 HA SER 13 HA SER 13 5.246 2.310 -3.128 88 1HB SER 13 HB2 SER 13 4.440 1.009 -1.432 89 2HB SER 13 HB1 SER 13 2.755 1.300 -1.904 90 HG SER 13 HG1 SER 13 4.524 -0.178 -3.533 91 HA PRO 14 HA PRO 14 4.357 1.371 -7.446 92 1HB PRO 14 HB2 PRO 14 6.300 -0.718 -7.608 93 2HB PRO 14 HB1 PRO 14 6.453 0.940 -8.189 94 1HG PRO 14 HG2 PRO 14 7.713 -0.273 -5.855 95 2HG PRO 14 HG1 PRO 14 7.969 1.343 -6.514 96 1HD PRO 14 HD1 PRO 14 6.555 0.660 -4.116 97 2HD PRO 14 HD2 PRO 14 6.709 2.267 -4.858 98 H ALA 15 HN ALA 15 4.561 -1.022 -4.920 99 HA ALA 15 HA ALA 15 3.259 -3.121 -6.501 100 1HB ALA 15 HB1 ALA 15 4.637 -2.934 -3.972 101 2HB ALA 15 HB3 ALA 15 3.099 -3.763 -3.759 102 3HB ALA 15 HB2 ALA 15 4.270 -4.368 -4.927 103 H ILE 16 HN ILE 16 1.989 -0.398 -5.754 104 HA ILE 16 HA ILE 16 -0.394 -1.330 -4.267 105 HB ILE 16 HB ILE 16 0.778 0.975 -3.989 106 1HG1 ILE 16 HG12 ILE 16 -2.209 0.603 -4.360 107 2HG1 ILE 16 HG11 ILE 16 -1.299 0.502 -2.857 108 1HG2 ILE 16 HG22 ILE 16 0.622 1.282 -6.572 109 2HG2 ILE 16 HG21 ILE 16 -1.054 1.728 -6.264 110 3HG2 ILE 16 HG23 ILE 16 0.253 2.666 -5.548 111 1HD1 ILE 16 HD3 ILE 16 -0.602 2.963 -3.384 112 2HD1 ILE 16 HD2 ILE 16 -1.976 2.949 -4.484 113 3HD1 ILE 16 HD1 ILE 16 -2.224 2.669 -2.764 114 NH1 ARG 17 NH2 ARG 17 -1.573 3.009 -10.041 115 NH2 ARG 17 NH1 ARG 17 -1.197 2.756 -12.281 116 H ARG 17 HN ARG 17 0.653 -0.809 -7.496 117 HA ARG 17 HA ARG 17 -2.051 -0.542 -8.605 118 1HB ARG 17 HB2 ARG 17 0.334 -1.280 -10.264 119 2HB ARG 17 HB1 ARG 17 -1.017 -0.227 -10.667 120 1HG ARG 17 HG2 ARG 17 -0.171 1.395 -8.925 121 2HG ARG 17 HG1 ARG 17 1.254 0.377 -8.745 122 1HD ARG 17 HD2 ARG 17 2.176 1.458 -10.504 123 2HD ARG 17 HD1 ARG 17 0.921 0.771 -11.532 124 HE ARG 17 HE ARG 17 1.077 3.517 -10.770 125 1HH1 ARG 17 HH21 ARG 17 -1.207 3.059 -9.112 126 2HH1 ARG 17 HH22 ARG 17 -2.557 3.095 -10.196 127 1HH2 ARG 17 HH11 ARG 17 -0.549 2.618 -13.031 128 2HH2 ARG 17 HH12 ARG 17 -2.175 2.839 -12.474 129 NH1 ARG 18 NH1 ARG 18 1.588 -9.319 -9.947 130 NH2 ARG 18 NH2 ARG 18 3.044 -8.940 -11.667 131 H ARG 18 HN ARG 18 0.226 -3.075 -7.930 132 HA ARG 18 HA ARG 18 -1.331 -5.041 -9.505 133 1HB ARG 18 HB2 ARG 18 1.208 -5.306 -7.875 134 2HB ARG 18 HB1 ARG 18 0.458 -6.630 -8.759 135 1HG ARG 18 HG2 ARG 18 0.677 -4.343 -10.498 136 2HG ARG 18 HG1 ARG 18 2.248 -4.668 -9.775 137 1HD ARG 18 HD2 ARG 18 0.516 -6.773 -11.117 138 2HD ARG 18 HD1 ARG 18 1.874 -5.959 -11.893 139 HE ARG 18 HE ARG 18 3.067 -6.952 -9.660 140 1HH1 ARG 18 HH11 ARG 18 1.067 -8.963 -9.171 141 2HH1 ARG 18 HH12 ARG 18 1.529 -10.289 -10.186 142 1HH2 ARG 18 HH21 ARG 18 3.613 -8.299 -12.181 143 2HH2 ARG 18 HH22 ARG 18 3.008 -9.903 -11.934 144 H LEU 19 HN LEU 19 -1.743 -3.629 -6.632 145 HA LEU 19 HA LEU 19 -2.262 -6.003 -4.988 146 1HB LEU 19 HB2 LEU 19 -1.507 -3.741 -4.096 147 2HB LEU 19 HB1 LEU 19 -3.135 -3.163 -4.429 148 HG LEU 19 HG LEU 19 -3.736 -5.441 -3.091 149 1HD1 LEU 19 HD12 LEU 19 -1.150 -5.693 -2.807 150 2HD1 LEU 19 HD11 LEU 19 -1.317 -4.421 -1.602 151 3HD1 LEU 19 HD13 LEU 19 -2.173 -5.947 -1.397 152 1HD2 LEU 19 HD21 LEU 19 -3.027 -2.732 -1.913 153 2HD2 LEU 19 HD23 LEU 19 -4.602 -3.231 -2.523 154 3HD2 LEU 19 HD22 LEU 19 -3.950 -3.968 -1.064 155 H LEU 20 HN LEU 20 -4.262 -3.412 -6.395 156 HA LEU 20 HA LEU 20 -6.780 -4.536 -5.696 157 1HB LEU 20 HB2 LEU 20 -6.014 -2.790 -8.049 158 2HB LEU 20 HB1 LEU 20 -7.671 -3.133 -7.567 159 HG LEU 20 HG LEU 20 -5.822 -2.155 -5.438 160 1HD1 LEU 20 HD12 LEU 20 -6.959 -0.405 -7.647 161 2HD1 LEU 20 HD11 LEU 20 -6.276 0.208 -6.144 162 3HD1 LEU 20 HD13 LEU 20 -5.253 -0.656 -7.289 163 1HD2 LEU 20 HD21 LEU 20 -8.356 -2.772 -5.300 164 2HD2 LEU 20 HD23 LEU 20 -7.821 -1.281 -4.530 165 3HD2 LEU 20 HD22 LEU 20 -8.616 -1.225 -6.101 166 H ALA 21 HN ALA 21 -4.444 -5.660 -7.845 167 HA ALA 21 HA ALA 21 -6.383 -7.054 -9.595 168 1HB ALA 21 HB2 ALA 21 -3.670 -6.184 -9.844 169 2HB ALA 21 HB1 ALA 21 -3.710 -7.930 -10.065 170 3HB ALA 21 HB3 ALA 21 -4.704 -6.892 -11.081 171 H GLU 22 HN GLU 22 -4.592 -7.603 -6.743 172 HA GLU 22 HA GLU 22 -4.572 -10.536 -7.046 173 1HB GLU 22 HB2 GLU 22 -2.690 -9.464 -5.907 174 2HB GLU 22 HB1 GLU 22 -3.784 -8.752 -4.727 175 1HG GLU 22 HG2 GLU 22 -3.997 -10.709 -3.567 176 2HG GLU 22 HG1 GLU 22 -4.068 -11.679 -5.036 177 H HIS 23 HN HIS 23 -6.307 -8.056 -5.247 178 HA HIS 23 HA HIS 23 -8.036 -10.141 -4.017 179 1HB HIS 23 HB2 HIS 23 -8.155 -7.166 -3.513 180 2HB HIS 23 HB1 HIS 23 -8.754 -8.465 -2.485 181 HD1 HIS 23 HD1 HIS 23 -6.479 -10.181 -2.113 182 HD2 HIS 23 HD2 HIS 23 -5.885 -6.177 -2.382 183 HE1 HIS 23 HE1 HIS 23 -4.329 -9.798 -1.055 184 H ASN 24 HN ASN 24 -7.970 -7.909 -6.586 185 HA ASN 24 HA ASN 24 -9.612 -7.233 -8.126 186 1HB ASN 24 HB2 ASN 24 -9.775 -9.819 -8.119 187 2HB ASN 24 HB1 ASN 24 -11.246 -9.581 -7.178 188 1HD2 ASN 24 HD22 ASN 24 -11.190 -8.637 -11.148 189 2HD2 ASN 24 HD21 ASN 24 -9.757 -9.059 -10.343 190 H LEU 25 HN LEU 25 -9.918 -5.475 -6.419 191 HA LEU 25 HA LEU 25 -12.803 -5.412 -5.696 192 1HB LEU 25 HB2 LEU 25 -10.481 -5.221 -3.834 193 2HB LEU 25 HB1 LEU 25 -11.852 -4.158 -3.534 194 HG LEU 25 HG LEU 25 -12.346 -7.072 -4.093 195 1HD1 LEU 25 HD12 LEU 25 -11.571 -5.886 -1.403 196 2HD1 LEU 25 HD11 LEU 25 -12.157 -7.526 -1.662 197 3HD1 LEU 25 HD13 LEU 25 -10.608 -7.029 -2.333 198 1HD2 LEU 25 HD21 LEU 25 -14.031 -4.996 -3.714 199 2HD2 LEU 25 HD23 LEU 25 -14.423 -6.630 -3.189 200 3HD2 LEU 25 HD22 LEU 25 -13.788 -5.463 -2.034 201 H ASP 26 HN ASP 26 -13.606 -3.672 -6.678 202 HA ASP 26 HA ASP 26 -12.055 -1.561 -7.785 203 1HB ASP 26 HB2 ASP 26 -14.581 -2.302 -8.144 204 2HB ASP 26 HB1 ASP 26 -14.878 -1.041 -6.950 205 H ALA 27 HN ALA 27 -10.808 -0.249 -6.601 206 HA ALA 27 HA ALA 27 -11.087 0.343 -3.855 207 1HB ALA 27 HB3 ALA 27 -9.494 1.307 -6.083 208 2HB ALA 27 HB2 ALA 27 -9.918 2.621 -4.991 209 3HB ALA 27 HB1 ALA 27 -9.071 1.205 -4.378 210 H SER 28 HN SER 28 -12.589 1.812 -6.650 211 HA SER 28 HA SER 28 -13.506 4.240 -5.567 212 1HB SER 28 HB2 SER 28 -15.196 2.476 -7.362 213 2HB SER 28 HB1 SER 28 -15.140 4.249 -7.311 214 HG SER 28 HG1 SER 28 -13.808 3.249 -8.977 215 H ALA 29 HN ALA 29 -14.407 1.022 -4.768 216 HA ALA 29 HA ALA 29 -16.909 1.885 -3.442 217 1HB ALA 29 HB2 ALA 29 -15.595 -0.826 -3.745 218 2HB ALA 29 HB1 ALA 29 -17.108 -0.558 -2.885 219 3HB ALA 29 HB3 ALA 29 -17.008 -0.232 -4.613 220 H ILE 30 HN ILE 30 -13.612 1.167 -2.701 221 HA ILE 30 HA ILE 30 -14.144 0.884 0.185 222 HB ILE 30 HB ILE 30 -11.479 1.086 -1.246 223 1HG1 ILE 30 HG12 ILE 30 -12.699 -0.779 -2.207 224 2HG1 ILE 30 HG11 ILE 30 -11.501 -1.434 -1.103 225 1HG2 ILE 30 HG22 ILE 30 -12.284 0.795 1.545 226 2HG2 ILE 30 HG21 ILE 30 -11.277 -0.551 1.026 227 3HG2 ILE 30 HG23 ILE 30 -10.688 1.099 0.872 228 1HD1 ILE 30 HD2 ILE 30 -13.455 -1.305 0.664 229 2HD1 ILE 30 HD1 ILE 30 -14.489 -1.241 -0.757 230 3HD1 ILE 30 HD3 ILE 30 -13.435 -2.627 -0.498 231 H LYS 31 HN LYS 31 -13.803 2.443 1.699 232 HA LYS 31 HA LYS 31 -13.772 5.194 0.877 233 1HB LYS 31 HB2 LYS 31 -13.886 3.699 3.392 234 2HB LYS 31 HB1 LYS 31 -13.005 5.215 3.535 235 1HG LYS 31 HG2 LYS 31 -14.892 6.443 2.569 236 2HG LYS 31 HG1 LYS 31 -15.765 4.939 2.299 237 1HD LYS 31 HD2 LYS 31 -15.580 4.527 4.813 238 2HD LYS 31 HD1 LYS 31 -15.018 6.189 4.955 239 1HE LYS 31 HE2 LYS 31 -17.164 6.742 3.535 240 2HE LYS 31 HE1 LYS 31 -17.719 5.173 4.103 241 1HZ LYS 31 HZ2 LYS 31 -16.602 6.996 6.087 242 2HZ LYS 31 HZ1 LYS 31 -18.131 7.379 5.453 243 3HZ LYS 31 HZ3 LYS 31 -17.882 5.886 6.224 244 H GLY 32 HN GLY 32 -12.109 6.753 1.890 245 1HA GLY 32 HA2 GLY 32 -9.364 5.639 1.900 246 2HA GLY 32 HA1 GLY 32 -9.732 6.842 0.667 247 H THR 33 HN THR 33 -9.458 6.277 4.122 248 HA THR 33 HA THR 33 -9.675 9.181 4.665 249 HB THR 33 HB THR 33 -9.457 8.399 7.096 250 HG1 THR 33 HG1 THR 33 -9.062 6.106 5.548 251 1HG2 THR 33 HG22 THR 33 -11.695 8.366 5.555 252 2HG2 THR 33 HG21 THR 33 -11.539 6.640 5.866 253 3HG2 THR 33 HG23 THR 33 -11.695 7.767 7.211 254 H GLY 34 HN GLY 34 -7.383 7.812 3.231 255 1HA GLY 34 HA2 GLY 34 -5.072 7.760 4.882 256 2HA GLY 34 HA1 GLY 34 -5.052 8.067 3.148 257 H VAL 35 HN VAL 35 -3.219 9.485 4.032 258 HA VAL 35 HA VAL 35 -3.787 11.876 5.488 259 HB VAL 35 HB VAL 35 -1.655 11.591 3.362 260 1HG1 VAL 35 HG11 VAL 35 -1.864 13.152 5.962 261 2HG1 VAL 35 HG13 VAL 35 -0.425 13.086 4.948 262 3HG1 VAL 35 HG12 VAL 35 -1.900 13.830 4.337 263 1HG2 VAL 35 HG23 VAL 35 -1.665 10.613 6.239 264 2HG2 VAL 35 HG22 VAL 35 -1.585 9.601 4.800 265 3HG2 VAL 35 HG21 VAL 35 -0.242 10.666 5.205 266 H GLY 36 HN GLY 36 -5.260 13.332 4.868 267 1HA GLY 36 HA2 GLY 36 -5.922 15.183 3.474 268 2HA GLY 36 HA1 GLY 36 -5.060 14.443 2.129 269 H GLY 37 HN GLY 37 -6.723 12.022 3.592 270 1HA GLY 37 HA2 GLY 37 -8.900 11.102 3.280 271 2HA GLY 37 HA1 GLY 37 -9.344 12.538 2.359 272 NH1 ARG 38 NH1 ARG 38 -5.302 13.897 -4.093 273 NH2 ARG 38 NH2 ARG 38 -6.113 15.185 -2.387 274 H ARG 38 HN ARG 38 -6.419 10.807 1.643 275 HA ARG 38 HA ARG 38 -7.583 10.034 -0.989 276 1HB ARG 38 HB2 ARG 38 -4.707 10.255 -0.072 277 2HB ARG 38 HB1 ARG 38 -5.210 9.790 -1.693 278 1HG ARG 38 HG2 ARG 38 -6.438 11.963 -1.891 279 2HG ARG 38 HG1 ARG 38 -5.810 12.428 -0.313 280 1HD ARG 38 HD2 ARG 38 -3.477 12.071 -1.224 281 2HD ARG 38 HD1 ARG 38 -4.197 11.837 -2.816 282 HE ARG 38 HE ARG 38 -3.757 14.379 -1.568 283 1HH1 ARG 38 HH11 ARG 38 -4.645 13.214 -4.412 284 2HH1 ARG 38 HH12 ARG 38 -5.981 14.273 -4.724 285 1HH2 ARG 38 HH21 ARG 38 -6.063 15.467 -1.429 286 2HH2 ARG 38 HH22 ARG 38 -6.805 15.582 -2.990 287 H LEU 39 HN LEU 39 -7.162 7.936 -1.857 288 HA LEU 39 HA LEU 39 -7.433 5.808 0.076 289 1HB LEU 39 HB2 LEU 39 -8.324 5.843 -2.319 290 2HB LEU 39 HB1 LEU 39 -6.681 5.478 -2.832 291 HG LEU 39 HG LEU 39 -6.952 3.595 -0.918 292 1HD1 LEU 39 HD13 LEU 39 -9.314 4.411 -0.481 293 2HD1 LEU 39 HD12 LEU 39 -9.733 3.859 -2.101 294 3HD1 LEU 39 HD11 LEU 39 -9.200 2.701 -0.886 295 1HD2 LEU 39 HD23 LEU 39 -8.014 3.399 -3.758 296 2HD2 LEU 39 HD22 LEU 39 -6.333 3.199 -3.276 297 3HD2 LEU 39 HD21 LEU 39 -7.543 2.031 -2.755 298 H THR 40 HN THR 40 -5.946 4.278 0.741 299 HA THR 40 HA THR 40 -3.156 4.515 -0.260 300 HB THR 40 HB THR 40 -2.408 4.444 2.234 301 HG1 THR 40 HG1 THR 40 -4.519 3.919 2.963 302 1HG2 THR 40 HG23 THR 40 -2.371 6.564 0.795 303 2HG2 THR 40 HG22 THR 40 -3.987 6.906 1.405 304 3HG2 THR 40 HG21 THR 40 -2.620 6.852 2.514 305 NH1 ARG 41 NH1 ARG 41 2.948 -0.278 1.212 306 NH2 ARG 41 NH2 ARG 41 3.588 -1.247 -0.756 307 H ARG 41 HN ARG 41 -1.775 2.743 0.824 308 HA ARG 41 HA ARG 41 -3.072 0.205 0.320 309 1HB ARG 41 HB2 ARG 41 -0.527 0.963 0.148 310 2HB ARG 41 HB1 ARG 41 -0.479 0.350 1.797 311 1HG ARG 41 HG2 ARG 41 -1.655 -1.751 0.860 312 2HG ARG 41 HG1 ARG 41 -1.208 -1.143 -0.729 313 1HD ARG 41 HD2 ARG 41 0.748 -1.635 1.544 314 2HD ARG 41 HD1 ARG 41 0.498 -2.724 0.180 315 HE ARG 41 HE ARG 41 1.102 -0.426 -1.121 316 1HH1 ARG 41 HH11 ARG 41 2.213 0.052 1.805 317 2HH1 ARG 41 HH12 ARG 41 3.900 -0.205 1.509 318 1HH2 ARG 41 HH21 ARG 41 3.333 -1.643 -1.637 319 2HH2 ARG 41 HH22 ARG 41 4.551 -1.190 -0.492 320 H GLU 42 HN GLU 42 -3.169 2.228 2.940 321 HA GLU 42 HA GLU 42 -3.296 0.050 4.950 322 1HB GLU 42 HB2 GLU 42 -3.288 3.059 5.120 323 2HB GLU 42 HB1 GLU 42 -3.713 2.066 6.509 324 1HG GLU 42 HG2 GLU 42 -1.561 0.937 6.437 325 2HG GLU 42 HG1 GLU 42 -1.145 1.737 4.923 326 H ASP 43 HN ASP 43 -5.337 1.745 2.875 327 HA ASP 43 HA ASP 43 -7.703 1.525 4.633 328 1HB ASP 43 HB2 ASP 43 -7.099 2.813 2.011 329 2HB ASP 43 HB1 ASP 43 -8.769 2.348 2.326 330 H VAL 44 HN VAL 44 -6.784 0.393 1.382 331 HA VAL 44 HA VAL 44 -8.923 -1.385 0.963 332 HB VAL 44 HB VAL 44 -6.034 -1.741 0.117 333 1HG1 VAL 44 HG12 VAL 44 -8.637 -2.948 -0.875 334 2HG1 VAL 44 HG11 VAL 44 -7.117 -3.045 -1.757 335 3HG1 VAL 44 HG13 VAL 44 -7.270 -3.813 -0.180 336 1HG2 VAL 44 HG21 VAL 44 -8.403 -0.389 -1.221 337 2HG2 VAL 44 HG23 VAL 44 -6.969 0.418 -0.596 338 3HG2 VAL 44 HG22 VAL 44 -6.838 -0.659 -1.983 339 H GLU 45 HN GLU 45 -5.891 -1.910 2.702 340 HA GLU 45 HA GLU 45 -6.244 -4.703 3.191 341 1HB GLU 45 HB2 GLU 45 -4.480 -2.583 4.097 342 2HB GLU 45 HB1 GLU 45 -4.895 -3.670 5.417 343 1HG GLU 45 HG2 GLU 45 -3.949 -4.632 2.699 344 2HG GLU 45 HG1 GLU 45 -2.872 -4.397 4.074 345 H LYS 46 HN LYS 46 -7.355 -1.842 4.917 346 HA LYS 46 HA LYS 46 -8.329 -3.144 7.257 347 1HB LYS 46 HB2 LYS 46 -8.149 -0.580 6.571 348 2HB LYS 46 HB1 LYS 46 -9.830 -0.825 6.113 349 1HG LYS 46 HG2 LYS 46 -10.115 -0.260 8.346 350 2HG LYS 46 HG1 LYS 46 -9.945 -2.004 8.504 351 1HD LYS 46 HD2 LYS 46 -7.514 -1.720 8.928 352 2HD LYS 46 HD1 LYS 46 -7.702 0.024 8.793 353 1HE LYS 46 HE2 LYS 46 -9.684 -0.770 10.618 354 2HE LYS 46 HE1 LYS 46 -8.265 -1.708 11.062 355 1HZ LYS 46 HZ2 LYS 46 -6.983 0.358 11.089 356 2HZ LYS 46 HZ1 LYS 46 -8.394 1.238 10.748 357 3HZ LYS 46 HZ3 LYS 46 -8.260 0.381 12.208 358 H HIS 47 HN HIS 47 -9.393 -3.285 4.038 359 HA HIS 47 HA HIS 47 -12.181 -3.952 4.706 360 1HB HIS 47 HB2 HIS 47 -11.184 -2.804 2.525 361 2HB HIS 47 HB1 HIS 47 -11.014 -4.479 2.004 362 HD1 HIS 47 HD1 HIS 47 -13.715 -2.385 3.476 363 HD2 HIS 47 HD2 HIS 47 -13.293 -5.495 0.902 364 HE1 HIS 47 HE1 HIS 47 -15.959 -2.834 2.664 365 H LEU 48 HN LEU 48 -9.314 -5.616 3.443 366 HA LEU 48 HA LEU 48 -10.523 -8.203 3.232 367 1HB LEU 48 HB2 LEU 48 -7.612 -7.657 3.847 368 2HB LEU 48 HB1 LEU 48 -8.287 -9.051 3.013 369 HG LEU 48 HG LEU 48 -8.359 -6.184 2.009 370 1HD1 LEU 48 HD12 LEU 48 -6.835 -8.629 1.041 371 2HD1 LEU 48 HD11 LEU 48 -6.827 -7.048 0.267 372 3HD1 LEU 48 HD13 LEU 48 -6.124 -7.248 1.870 373 1HD2 LEU 48 HD22 LEU 48 -9.550 -8.777 1.032 374 2HD2 LEU 48 HD21 LEU 48 -10.305 -7.188 1.135 375 3HD2 LEU 48 HD23 LEU 48 -9.112 -7.516 -0.117 376 H ALA 49 HN ALA 49 -9.209 -6.425 5.912 377 HA ALA 49 HA ALA 49 -8.954 -8.709 7.689 378 1HB ALA 49 HB3 ALA 49 -7.690 -6.600 8.028 379 2HB ALA 49 HB2 ALA 49 -9.204 -5.763 8.356 380 3HB ALA 49 HB1 ALA 49 -8.641 -7.027 9.446 381 H LYS 50 HN LYS 50 -10.493 -6.575 9.569 382 HA LYS 50 HA LYS 50 -12.714 -8.175 10.178 383 1HB LYS 50 HB2 LYS 50 -12.386 -5.176 10.414 384 2HB LYS 50 HB1 LYS 50 -13.714 -6.073 11.140 385 1HG LYS 50 HG2 LYS 50 -12.336 -7.127 12.688 386 2HG LYS 50 HG1 LYS 50 -10.919 -7.028 11.648 387 1HD LYS 50 HD2 LYS 50 -10.740 -5.464 13.565 388 2HD LYS 50 HD1 LYS 50 -10.790 -4.596 12.035 389 1HE LYS 50 HE2 LYS 50 -12.311 -3.688 13.887 390 2HE LYS 50 HE1 LYS 50 -13.087 -3.998 12.339 391 1HZ LYS 50 HZ1 LYS 50 -13.026 -6.128 14.354 392 2HZ LYS 50 HZ3 LYS 50 -14.139 -4.858 14.529 393 3HZ LYS 50 HZ2 LYS 50 -14.169 -5.826 13.134 394 H ALA 51 HN ALA 51 -13.408 -4.997 8.854 395 HA ALA 51 HA ALA 51 -14.663 -5.988 6.435 396 1HB ALA 51 HB2 ALA 51 -16.273 -5.669 8.911 397 2HB ALA 51 HB1 ALA 51 -16.979 -5.032 7.430 398 3HB ALA 51 HB3 ALA 51 -16.534 -6.732 7.532 Raw file had 398 H/Q atoms Start of MODEL 7 1 OH TYR 1 OH TYR 1 30.927 8.063 7.655 2 1H TYR 1 HT2 TYR 1 28.935 13.670 2.910 3 2H TYR 1 HT1 TYR 1 29.811 12.852 4.113 4 3H TYR 1 HT3 TYR 1 29.557 12.120 2.601 5 HA TYR 1 HA TYR 1 27.843 11.098 3.544 6 1HB TYR 1 HB2 TYR 1 28.190 13.186 5.682 7 2HB TYR 1 HB1 TYR 1 26.780 12.128 5.685 8 HD1 TYR 1 HD1 TYR 1 30.503 12.113 5.676 9 HD2 TYR 1 HD2 TYR 1 26.966 9.867 6.408 10 HE1 TYR 1 HE1 TYR 1 31.848 10.317 6.664 11 HE2 TYR 1 HE2 TYR 1 28.311 8.072 7.397 12 HH TYR 1 HH TYR 1 31.420 7.638 6.949 13 H ALA 2 HN ALA 2 26.340 13.802 4.929 14 HA ALA 2 HA ALA 2 24.015 13.772 3.434 15 1HB ALA 2 HB2 ALA 2 25.352 15.703 5.149 16 2HB ALA 2 HB1 ALA 2 24.421 16.497 3.884 17 3HB ALA 2 HB3 ALA 2 23.632 15.367 4.980 18 H SER 3 HN SER 3 23.249 14.795 1.577 19 HA SER 3 HA SER 3 25.211 16.251 -0.107 20 1HB SER 3 HB2 SER 3 23.654 13.847 -1.125 21 2HB SER 3 HB1 SER 3 24.832 14.812 -2.037 22 HG SER 3 HG1 SER 3 26.413 14.219 -0.571 23 H LEU 4 HN LEU 4 23.222 15.675 -2.362 24 HA LEU 4 HA LEU 4 21.443 17.948 -1.702 25 1HB LEU 4 HB2 LEU 4 21.533 16.506 -4.344 26 2HB LEU 4 HB1 LEU 4 21.096 18.180 -4.023 27 HG LEU 4 HG LEU 4 23.862 16.951 -3.791 28 1HD1 LEU 4 HD12 LEU 4 22.557 17.949 -6.000 29 2HD1 LEU 4 HD11 LEU 4 23.386 19.380 -5.398 30 3HD1 LEU 4 HD13 LEU 4 24.306 17.935 -5.801 31 1HD2 LEU 4 HD21 LEU 4 22.751 19.635 -2.946 32 2HD2 LEU 4 HD23 LEU 4 23.714 18.511 -1.994 33 3HD2 LEU 4 HD22 LEU 4 24.460 19.417 -3.306 34 H GLU 5 HN GLU 5 21.248 14.564 -2.706 35 HA GLU 5 HA GLU 5 18.313 14.585 -2.543 36 1HB GLU 5 HB2 GLU 5 20.305 12.358 -3.031 37 2HB GLU 5 HB1 GLU 5 18.558 12.144 -3.060 38 1HG GLU 5 HG2 GLU 5 20.008 14.177 -4.784 39 2HG GLU 5 HG1 GLU 5 19.611 12.553 -5.337 40 H GLU 6 HN GLU 6 17.107 13.295 -1.064 41 HA GLU 6 HA GLU 6 18.547 12.222 1.288 42 1HB GLU 6 HB2 GLU 6 17.017 13.526 2.823 43 2HB GLU 6 HB1 GLU 6 18.210 14.504 1.975 44 1HG GLU 6 HG2 GLU 6 16.570 15.215 0.340 45 2HG GLU 6 HG1 GLU 6 15.381 14.075 0.965 46 H GLN 7 HN GLN 7 16.457 11.758 2.959 47 HA GLN 7 HA GLN 7 14.971 9.699 1.463 48 1HB GLN 7 HB2 GLN 7 15.224 10.379 4.394 49 2HB GLN 7 HB1 GLN 7 14.097 9.159 3.809 50 1HG GLN 7 HG2 GLN 7 15.989 7.969 2.707 51 2HG GLN 7 HG1 GLN 7 17.103 9.170 3.357 52 1HE2 GLN 7 HE22 GLN 7 16.073 6.075 5.653 53 2HE2 GLN 7 HE21 GLN 7 15.819 6.137 3.976 54 H ASN 8 HN ASN 8 13.619 11.108 0.215 55 HA ASN 8 HA ASN 8 11.244 12.025 1.754 56 1HB ASN 8 HB2 ASN 8 12.902 13.694 -0.134 57 2HB ASN 8 HB1 ASN 8 11.212 14.073 0.190 58 1HD2 ASN 8 HD22 ASN 8 12.227 15.891 3.020 59 2HD2 ASN 8 HD21 ASN 8 11.339 15.860 1.575 60 H ASN 9 HN ASN 9 11.843 9.744 -0.023 61 HA ASN 9 HA ASN 9 10.544 10.239 -2.568 62 1HB ASN 9 HB2 ASN 9 11.170 7.674 -1.083 63 2HB ASN 9 HB1 ASN 9 10.516 7.728 -2.718 64 1HD2 ASN 9 HD22 ASN 9 14.256 9.389 -2.246 65 2HD2 ASN 9 HD21 ASN 9 13.064 9.685 -1.075 66 H ASP 10 HN ASP 10 8.655 11.363 -1.570 67 HA ASP 10 HA ASP 10 6.691 9.636 -0.215 68 1HB ASP 10 HB2 ASP 10 6.983 12.038 0.411 69 2HB ASP 10 HB1 ASP 10 6.390 12.492 -1.186 70 H ALA 11 HN ALA 11 5.766 8.171 -1.548 71 HA ALA 11 HA ALA 11 3.919 9.056 -3.574 72 1HB ALA 11 HB3 ALA 11 6.489 7.766 -4.531 73 2HB ALA 11 HB2 ALA 11 5.061 8.007 -5.532 74 3HB ALA 11 HB1 ALA 11 5.939 9.397 -4.899 75 H LEU 12 HN LEU 12 2.577 7.373 -4.292 76 HA LEU 12 HA LEU 12 2.046 5.238 -2.605 77 1HB LEU 12 HB2 LEU 12 1.724 5.271 -5.617 78 2HB LEU 12 HB1 LEU 12 0.918 4.148 -4.527 79 HG LEU 12 HG LEU 12 0.657 7.039 -3.865 80 1HD1 LEU 12 HD13 LEU 12 -0.629 5.728 -6.280 81 2HD1 LEU 12 HD12 LEU 12 -1.273 7.180 -5.522 82 3HD1 LEU 12 HD11 LEU 12 0.329 7.205 -6.249 83 1HD2 LEU 12 HD22 LEU 12 -0.395 5.030 -2.658 84 2HD2 LEU 12 HD21 LEU 12 -1.499 6.329 -3.101 85 3HD2 LEU 12 HD23 LEU 12 -1.436 4.859 -4.067 86 H SER 13 HN SER 13 2.322 2.850 -3.083 87 HA SER 13 HA SER 13 5.181 2.378 -3.571 88 1HB SER 13 HB2 SER 13 3.444 0.074 -2.897 89 2HB SER 13 HB1 SER 13 4.969 0.591 -2.151 90 HG SER 13 HG1 SER 13 2.484 1.952 -1.932 91 HA PRO 14 HA PRO 14 4.539 0.814 -7.695 92 1HB PRO 14 HB2 PRO 14 6.473 -1.267 -7.579 93 2HB PRO 14 HB1 PRO 14 6.689 0.353 -8.246 94 1HG PRO 14 HG2 PRO 14 7.726 -0.736 -5.725 95 2HG PRO 14 HG1 PRO 14 8.131 0.792 -6.509 96 1HD PRO 14 HD1 PRO 14 6.531 0.458 -4.171 97 2HD PRO 14 HD2 PRO 14 6.766 1.950 -5.103 98 H ALA 15 HN ALA 15 5.032 -1.609 -5.154 99 HA ALA 15 HA ALA 15 3.693 -3.755 -6.513 100 1HB ALA 15 HB2 ALA 15 5.166 -3.534 -4.212 101 2HB ALA 15 HB1 ALA 15 3.544 -3.780 -3.574 102 3HB ALA 15 HB3 ALA 15 4.246 -4.962 -4.673 103 H ILE 16 HN ILE 16 2.414 -0.906 -5.563 104 HA ILE 16 HA ILE 16 -0.046 -1.828 -4.311 105 HB ILE 16 HB ILE 16 1.025 0.532 -4.196 106 1HG1 ILE 16 HG12 ILE 16 -1.938 0.194 -4.775 107 2HG1 ILE 16 HG11 ILE 16 -1.170 -0.071 -3.214 108 1HG2 ILE 16 HG22 ILE 16 0.990 0.589 -6.806 109 2HG2 ILE 16 HG21 ILE 16 -0.707 1.017 -6.612 110 3HG2 ILE 16 HG23 ILE 16 0.545 2.051 -5.930 111 1HD1 ILE 16 HD3 ILE 16 -0.321 2.343 -3.380 112 2HD1 ILE 16 HD2 ILE 16 -1.436 2.537 -4.729 113 3HD1 ILE 16 HD1 ILE 16 -2.053 2.153 -3.126 114 NH1 ARG 17 NH2 ARG 17 -2.323 2.273 -12.465 115 NH2 ARG 17 NH1 ARG 17 -1.795 3.783 -10.833 116 H ARG 17 HN ARG 17 1.097 -1.489 -7.546 117 HA ARG 17 HA ARG 17 -1.554 -1.440 -8.773 118 1HB ARG 17 HB2 ARG 17 1.215 -1.914 -9.899 119 2HB ARG 17 HB1 ARG 17 -0.242 -1.875 -10.887 120 1HG ARG 17 HG2 ARG 17 -0.149 0.410 -9.090 121 2HG ARG 17 HG1 ARG 17 1.300 0.337 -10.087 122 1HD ARG 17 HD2 ARG 17 -0.109 0.136 -12.118 123 2HD ARG 17 HD1 ARG 17 -1.558 0.216 -11.117 124 HE ARG 17 HE ARG 17 0.379 2.479 -11.035 125 1HH1 ARG 17 HH21 ARG 17 -2.095 1.437 -12.964 126 2HH1 ARG 17 HH22 ARG 17 -3.152 2.783 -12.695 127 1HH2 ARG 17 HH11 ARG 17 -1.171 4.079 -10.109 128 2HH2 ARG 17 HH12 ARG 17 -2.615 4.318 -11.037 129 NH1 ARG 18 NH1 ARG 18 5.385 -5.250 -10.758 130 NH2 ARG 18 NH2 ARG 18 4.710 -3.285 -9.808 131 H ARG 18 HN ARG 18 0.860 -3.855 -7.969 132 HA ARG 18 HA ARG 18 -0.649 -5.992 -9.320 133 1HB ARG 18 HB2 ARG 18 1.873 -5.954 -7.657 134 2HB ARG 18 HB1 ARG 18 1.141 -7.451 -8.222 135 1HG ARG 18 HG2 ARG 18 2.856 -6.713 -9.820 136 2HG ARG 18 HG1 ARG 18 1.264 -6.610 -10.563 137 1HD ARG 18 HD2 ARG 18 1.233 -4.275 -10.487 138 2HD ARG 18 HD1 ARG 18 2.346 -4.201 -9.122 139 HE ARG 18 HE ARG 18 3.118 -4.566 -11.959 140 1HH1 ARG 18 HH11 ARG 18 5.163 -6.059 -11.303 141 2HH1 ARG 18 HH12 ARG 18 6.311 -5.127 -10.401 142 1HH2 ARG 18 HH21 ARG 18 3.981 -2.621 -9.640 143 2HH2 ARG 18 HH22 ARG 18 5.624 -3.129 -9.436 144 H LEU 19 HN LEU 19 -1.402 -4.331 -6.743 145 HA LEU 19 HA LEU 19 -2.018 -6.642 -4.966 146 1HB LEU 19 HB2 LEU 19 -0.980 -4.306 -4.244 147 2HB LEU 19 HB1 LEU 19 -2.670 -3.820 -4.226 148 HG LEU 19 HG LEU 19 -2.950 -6.113 -2.886 149 1HD1 LEU 19 HD11 LEU 19 -0.475 -6.605 -3.200 150 2HD1 LEU 19 HD13 LEU 19 -0.141 -5.241 -2.138 151 3HD1 LEU 19 HD12 LEU 19 -1.022 -6.639 -1.526 152 1HD2 LEU 19 HD23 LEU 19 -1.827 -3.557 -1.688 153 2HD2 LEU 19 HD22 LEU 19 -3.525 -3.867 -2.035 154 3HD2 LEU 19 HD21 LEU 19 -2.695 -4.800 -0.794 155 H LEU 20 HN LEU 20 -3.691 -3.674 -6.011 156 HA LEU 20 HA LEU 20 -6.310 -4.572 -5.414 157 1HB LEU 20 HB2 LEU 20 -5.496 -2.696 -7.648 158 2HB LEU 20 HB1 LEU 20 -7.085 -2.793 -6.900 159 HG LEU 20 HG LEU 20 -4.513 -2.075 -5.445 160 1HD1 LEU 20 HD11 LEU 20 -5.292 -0.326 -7.039 161 2HD1 LEU 20 HD13 LEU 20 -6.872 -0.346 -6.262 162 3HD1 LEU 20 HD12 LEU 20 -5.458 0.196 -5.365 163 1HD2 LEU 20 HD21 LEU 20 -7.366 -2.507 -4.602 164 2HD2 LEU 20 HD23 LEU 20 -5.881 -2.957 -3.771 165 3HD2 LEU 20 HD22 LEU 20 -6.415 -1.280 -3.773 166 H ALA 21 HN ALA 21 -4.444 -4.840 -8.415 167 HA ALA 21 HA ALA 21 -6.560 -6.128 -9.899 168 1HB ALA 21 HB1 ALA 21 -3.564 -6.029 -10.308 169 2HB ALA 21 HB3 ALA 21 -4.672 -6.781 -11.451 170 3HB ALA 21 HB2 ALA 21 -4.785 -5.055 -11.122 171 H GLU 22 HN GLU 22 -4.848 -7.190 -7.289 172 HA GLU 22 HA GLU 22 -4.748 -10.024 -8.191 173 1HB GLU 22 HB2 GLU 22 -2.813 -8.916 -6.949 174 2HB GLU 22 HB1 GLU 22 -3.845 -8.931 -5.524 175 1HG GLU 22 HG2 GLU 22 -2.560 -10.954 -5.416 176 2HG GLU 22 HG1 GLU 22 -4.165 -11.439 -5.958 177 H HIS 23 HN HIS 23 -6.183 -7.977 -5.683 178 HA HIS 23 HA HIS 23 -7.860 -10.254 -4.783 179 1HB HIS 23 HB2 HIS 23 -7.755 -7.435 -3.684 180 2HB HIS 23 HB1 HIS 23 -8.460 -8.851 -2.907 181 HD1 HIS 23 HD1 HIS 23 -6.658 -10.676 -2.281 182 HD2 HIS 23 HD2 HIS 23 -5.047 -7.090 -3.284 183 HE1 HIS 23 HE1 HIS 23 -4.374 -10.768 -1.465 184 H ASN 24 HN ASN 24 -8.011 -8.016 -7.157 185 HA ASN 24 HA ASN 24 -9.778 -6.972 -8.323 186 1HB ASN 24 HB2 ASN 24 -10.907 -9.602 -7.382 187 2HB ASN 24 HB1 ASN 24 -11.874 -8.500 -8.358 188 1HD2 ASN 24 HD22 ASN 24 -9.226 -10.842 -10.196 189 2HD2 ASN 24 HD21 ASN 24 -9.793 -11.096 -8.616 190 H LEU 25 HN LEU 25 -9.780 -5.268 -6.633 191 HA LEU 25 HA LEU 25 -12.451 -5.168 -5.314 192 1HB LEU 25 HB2 LEU 25 -9.771 -4.928 -4.028 193 2HB LEU 25 HB1 LEU 25 -11.044 -3.857 -3.455 194 HG LEU 25 HG LEU 25 -11.604 -6.799 -3.802 195 1HD1 LEU 25 HD11 LEU 25 -10.172 -5.439 -1.502 196 2HD1 LEU 25 HD13 LEU 25 -11.006 -6.979 -1.321 197 3HD1 LEU 25 HD12 LEU 25 -9.637 -6.843 -2.420 198 1HD2 LEU 25 HD22 LEU 25 -13.205 -4.700 -3.149 199 2HD2 LEU 25 HD21 LEU 25 -13.480 -6.334 -2.553 200 3HD2 LEU 25 HD23 LEU 25 -12.640 -5.159 -1.545 201 H ASP 26 HN ASP 26 -13.433 -3.523 -6.310 202 HA ASP 26 HA ASP 26 -11.966 -1.303 -7.482 203 1HB ASP 26 HB2 ASP 26 -14.936 -1.637 -6.980 204 2HB ASP 26 HB1 ASP 26 -14.205 -0.407 -8.008 205 H ALA 27 HN ALA 27 -11.086 0.249 -6.269 206 HA ALA 27 HA ALA 27 -11.597 0.781 -3.560 207 1HB ALA 27 HB1 ALA 27 -10.628 2.630 -5.751 208 2HB ALA 27 HB3 ALA 27 -10.623 3.066 -4.044 209 3HB ALA 27 HB2 ALA 27 -9.644 1.717 -4.612 210 H SER 28 HN SER 28 -13.482 1.574 -6.311 211 HA SER 28 HA SER 28 -14.870 3.880 -5.534 212 1HB SER 28 HB2 SER 28 -15.157 2.463 -7.678 213 2HB SER 28 HB1 SER 28 -16.321 1.515 -6.732 214 HG SER 28 HG1 SER 28 -16.336 4.279 -7.326 215 H ALA 29 HN ALA 29 -15.168 0.607 -4.334 216 HA ALA 29 HA ALA 29 -17.590 1.140 -2.802 217 1HB ALA 29 HB3 ALA 29 -16.043 -1.141 -3.501 218 2HB ALA 29 HB2 ALA 29 -16.121 -1.081 -1.743 219 3HB ALA 29 HB1 ALA 29 -17.605 -1.105 -2.691 220 H ILE 30 HN ILE 30 -14.136 1.187 -2.198 221 HA ILE 30 HA ILE 30 -14.588 1.787 0.664 222 HB ILE 30 HB ILE 30 -11.853 1.876 -0.539 223 1HG1 ILE 30 HG12 ILE 30 -12.947 -0.119 -1.616 224 2HG1 ILE 30 HG11 ILE 30 -11.617 -0.545 -0.558 225 1HG2 ILE 30 HG23 ILE 30 -13.030 0.774 2.032 226 2HG2 ILE 30 HG22 ILE 30 -11.327 0.687 1.606 227 3HG2 ILE 30 HG21 ILE 30 -12.096 2.252 1.845 228 1HD1 ILE 30 HD1 ILE 30 -14.440 -0.495 0.507 229 2HD1 ILE 30 HD3 ILE 30 -13.836 -1.898 -0.355 230 3HD1 ILE 30 HD2 ILE 30 -13.047 -1.370 1.125 231 H LYS 31 HN LYS 31 -13.890 3.716 1.638 232 HA LYS 31 HA LYS 31 -13.880 6.022 -0.232 233 1HB LYS 31 HB2 LYS 31 -13.813 6.640 2.625 234 2HB LYS 31 HB1 LYS 31 -14.967 7.149 1.398 235 1HG LYS 31 HG2 LYS 31 -15.979 4.832 1.509 236 2HG LYS 31 HG1 LYS 31 -14.932 4.505 2.884 237 1HD LYS 31 HD2 LYS 31 -16.631 5.366 4.131 238 2HD LYS 31 HD1 LYS 31 -16.037 6.929 3.582 239 1HE LYS 31 HE2 LYS 31 -18.353 6.945 3.035 240 2HE LYS 31 HE1 LYS 31 -17.542 6.583 1.516 241 1HZ LYS 31 HZ1 LYS 31 -18.440 4.408 3.287 242 2HZ LYS 31 HZ3 LYS 31 -19.529 5.160 2.222 243 3HZ LYS 31 HZ2 LYS 31 -18.151 4.376 1.614 244 H GLY 32 HN GLY 32 -12.249 7.570 -0.237 245 1HA GLY 32 HA2 GLY 32 -9.629 6.581 0.665 246 2HA GLY 32 HA1 GLY 32 -9.905 8.000 -0.342 247 H THR 33 HN THR 33 -9.477 6.819 2.855 248 HA THR 33 HA THR 33 -10.083 9.490 4.027 249 HB THR 33 HB THR 33 -10.121 8.363 6.184 250 HG1 THR 33 HG1 THR 33 -8.570 6.644 4.649 251 1HG2 THR 33 HG21 THR 33 -11.959 7.695 4.364 252 2HG2 THR 33 HG23 THR 33 -11.124 6.145 4.412 253 3HG2 THR 33 HG22 THR 33 -11.853 6.799 5.875 254 H GLY 34 HN GLY 34 -7.722 8.932 2.356 255 1HA GLY 34 HA2 GLY 34 -5.372 8.614 3.937 256 2HA GLY 34 HA1 GLY 34 -5.428 9.427 2.375 257 H VAL 35 HN VAL 35 -3.708 10.589 3.883 258 HA VAL 35 HA VAL 35 -4.666 12.457 5.840 259 HB VAL 35 HB VAL 35 -2.195 12.615 4.093 260 1HG1 VAL 35 HG11 VAL 35 -3.143 14.100 6.544 261 2HG1 VAL 35 HG13 VAL 35 -1.423 13.922 6.213 262 3HG1 VAL 35 HG12 VAL 35 -2.460 14.755 5.060 263 1HG2 VAL 35 HG22 VAL 35 -2.624 11.472 6.876 264 2HG2 VAL 35 HG21 VAL 35 -2.341 10.525 5.419 265 3HG2 VAL 35 HG23 VAL 35 -1.077 11.579 6.043 266 H GLY 36 HN GLY 36 -5.152 12.336 2.543 267 1HA GLY 36 HA2 GLY 36 -6.051 15.169 2.541 268 2HA GLY 36 HA1 GLY 36 -4.962 14.648 1.258 269 H GLY 37 HN GLY 37 -7.302 12.455 2.583 270 1HA GLY 37 HA2 GLY 37 -9.351 11.664 1.710 271 2HA GLY 37 HA1 GLY 37 -9.347 13.015 0.582 272 NH1 ARG 38 NH2 ARG 38 -1.105 12.610 -0.747 273 NH2 ARG 38 NH1 ARG 38 -0.432 10.561 -1.501 274 H ARG 38 HN ARG 38 -6.523 11.052 0.766 275 HA ARG 38 HA ARG 38 -7.107 10.023 -1.965 276 1HB ARG 38 HB2 ARG 38 -4.534 10.201 -0.381 277 2HB ARG 38 HB1 ARG 38 -4.655 9.502 -1.991 278 1HG ARG 38 HG2 ARG 38 -5.093 11.555 -3.000 279 2HG ARG 38 HG1 ARG 38 -5.774 12.247 -1.532 280 1HD ARG 38 HD2 ARG 38 -3.364 12.982 -2.315 281 2HD ARG 38 HD1 ARG 38 -3.665 12.686 -0.604 282 HE ARG 38 HE ARG 38 -2.845 10.236 -1.822 283 1HH1 ARG 38 HH21 ARG 38 -1.845 13.263 -0.588 284 2HH1 ARG 38 HH22 ARG 38 -0.166 12.850 -0.501 285 1HH2 ARG 38 HH11 ARG 38 -0.668 9.678 -1.907 286 2HH2 ARG 38 HH12 ARG 38 0.519 10.765 -1.267 287 H LEU 39 HN LEU 39 -6.478 7.798 -2.474 288 HA LEU 39 HA LEU 39 -7.307 5.972 -0.302 289 1HB LEU 39 HB2 LEU 39 -8.228 5.850 -2.670 290 2HB LEU 39 HB1 LEU 39 -6.645 5.264 -3.168 291 HG LEU 39 HG LEU 39 -7.048 3.588 -1.106 292 1HD1 LEU 39 HD12 LEU 39 -9.239 4.602 -0.530 293 2HD1 LEU 39 HD11 LEU 39 -9.833 4.224 -2.144 294 3HD1 LEU 39 HD13 LEU 39 -9.427 2.925 -1.027 295 1HD2 LEU 39 HD23 LEU 39 -8.088 3.405 -3.944 296 2HD2 LEU 39 HD22 LEU 39 -6.588 2.746 -3.296 297 3HD2 LEU 39 HD21 LEU 39 -8.133 2.031 -2.844 298 H THR 40 HN THR 40 -5.647 5.516 1.050 299 HA THR 40 HA THR 40 -2.962 4.966 -0.092 300 HB THR 40 HB THR 40 -2.146 5.159 2.210 301 HG1 THR 40 HG1 THR 40 -3.680 5.138 3.861 302 1HG2 THR 40 HG22 THR 40 -3.097 7.316 1.037 303 2HG2 THR 40 HG21 THR 40 -4.447 7.119 2.148 304 3HG2 THR 40 HG23 THR 40 -2.820 7.368 2.775 305 NH1 ARG 41 NH2 ARG 41 -0.745 -2.131 4.436 306 NH2 ARG 41 NH1 ARG 41 0.242 -3.693 3.092 307 H ARG 41 HN ARG 41 -1.957 3.196 1.745 308 HA ARG 41 HA ARG 41 -3.342 0.713 0.929 309 1HB ARG 41 HB2 ARG 41 -0.755 1.226 0.868 310 2HB ARG 41 HB1 ARG 41 -0.828 0.745 2.559 311 1HG ARG 41 HG2 ARG 41 -1.989 -1.370 1.846 312 2HG ARG 41 HG1 ARG 41 -1.727 -0.899 0.171 313 1HD ARG 41 HD2 ARG 41 0.092 -2.368 0.784 314 2HD ARG 41 HD1 ARG 41 0.754 -0.736 0.717 315 HE ARG 41 HE ARG 41 1.128 -0.862 3.044 316 1HH1 ARG 41 HH21 ARG 41 -0.919 -1.169 4.646 317 2HH1 ARG 41 HH22 ARG 41 -1.135 -2.847 5.015 318 1HH2 ARG 41 HH11 ARG 41 0.809 -3.901 2.294 319 2HH2 ARG 41 HH12 ARG 41 -0.131 -4.436 3.647 320 H GLU 42 HN GLU 42 -3.819 2.768 3.335 321 HA GLU 42 HA GLU 42 -4.002 0.741 5.504 322 1HB GLU 42 HB2 GLU 42 -3.700 3.652 5.379 323 2HB GLU 42 HB1 GLU 42 -4.912 3.136 6.546 324 1HG GLU 42 HG2 GLU 42 -2.630 3.241 7.552 325 2HG GLU 42 HG1 GLU 42 -3.291 1.609 7.592 326 H ASP 43 HN ASP 43 -5.897 2.094 3.088 327 HA ASP 43 HA ASP 43 -8.422 1.840 4.629 328 1HB ASP 43 HB2 ASP 43 -8.186 2.597 1.719 329 2HB ASP 43 HB1 ASP 43 -9.476 2.996 2.851 330 H VAL 44 HN VAL 44 -6.914 0.554 1.681 331 HA VAL 44 HA VAL 44 -9.011 -1.381 1.204 332 HB VAL 44 HB VAL 44 -6.146 -1.445 0.223 333 1HG1 VAL 44 HG12 VAL 44 -7.447 -3.535 -0.104 334 2HG1 VAL 44 HG11 VAL 44 -8.724 -2.611 -0.888 335 3HG1 VAL 44 HG13 VAL 44 -7.137 -2.733 -1.640 336 1HG2 VAL 44 HG23 VAL 44 -8.406 0.332 -0.378 337 2HG2 VAL 44 HG22 VAL 44 -6.706 0.508 -0.801 338 3HG2 VAL 44 HG21 VAL 44 -7.768 -0.472 -1.809 339 H GLU 45 HN GLU 45 -5.828 -1.529 2.741 340 HA GLU 45 HA GLU 45 -5.678 -4.310 3.192 341 1HB GLU 45 HB2 GLU 45 -3.912 -2.542 3.698 342 2HB GLU 45 HB1 GLU 45 -4.785 -2.230 5.193 343 1HG GLU 45 HG2 GLU 45 -3.197 -3.847 5.849 344 2HG GLU 45 HG1 GLU 45 -4.633 -4.819 5.540 345 H LYS 46 HN LYS 46 -6.996 -1.821 5.372 346 HA LYS 46 HA LYS 46 -7.942 -3.574 7.383 347 1HB LYS 46 HB2 LYS 46 -8.938 -0.885 6.434 348 2HB LYS 46 HB1 LYS 46 -9.643 -1.712 7.818 349 1HG LYS 46 HG2 LYS 46 -6.680 -1.574 7.810 350 2HG LYS 46 HG1 LYS 46 -7.496 -0.026 7.990 351 1HD LYS 46 HD2 LYS 46 -8.342 -2.414 9.635 352 2HD LYS 46 HD1 LYS 46 -6.991 -1.407 10.143 353 1HE LYS 46 HE2 LYS 46 -9.423 0.075 9.318 354 2HE LYS 46 HE1 LYS 46 -9.591 -0.882 10.785 355 1HZ LYS 46 HZ2 LYS 46 -7.158 0.671 10.600 356 2HZ LYS 46 HZ1 LYS 46 -8.586 1.584 10.710 357 3HZ LYS 46 HZ3 LYS 46 -8.212 0.445 11.913 358 H HIS 47 HN HIS 47 -9.114 -2.985 4.203 359 HA HIS 47 HA HIS 47 -11.780 -4.111 4.767 360 1HB HIS 47 HB2 HIS 47 -11.359 -2.252 3.087 361 2HB HIS 47 HB1 HIS 47 -10.586 -3.461 2.065 362 HD1 HIS 47 HD1 HIS 47 -13.886 -2.608 3.424 363 HD2 HIS 47 HD2 HIS 47 -12.308 -5.292 0.822 364 HE1 HIS 47 HE1 HIS 47 -15.803 -3.621 2.334 365 H LEU 48 HN LEU 48 -8.683 -5.221 3.864 366 HA LEU 48 HA LEU 48 -9.715 -7.672 2.580 367 1HB LEU 48 HB2 LEU 48 -7.035 -6.413 2.949 368 2HB LEU 48 HB1 LEU 48 -7.086 -8.157 2.738 369 HG LEU 48 HG LEU 48 -8.508 -6.220 0.877 370 1HD1 LEU 48 HD11 LEU 48 -6.022 -5.865 0.903 371 2HD1 LEU 48 HD13 LEU 48 -5.811 -7.561 0.484 372 3HD1 LEU 48 HD12 LEU 48 -6.613 -6.470 -0.642 373 1HD2 LEU 48 HD23 LEU 48 -8.516 -9.079 1.178 374 2HD2 LEU 48 HD22 LEU 48 -9.334 -8.115 -0.045 375 3HD2 LEU 48 HD21 LEU 48 -7.697 -8.691 -0.329 376 H ALA 49 HN ALA 49 -9.744 -6.750 5.610 377 HA ALA 49 HA ALA 49 -8.287 -8.751 7.053 378 1HB ALA 49 HB2 ALA 49 -10.671 -7.033 7.715 379 2HB ALA 49 HB1 ALA 49 -10.074 -8.235 8.855 380 3HB ALA 49 HB3 ALA 49 -9.029 -6.916 8.337 381 H LYS 50 HN LYS 50 -8.618 -10.770 6.116 382 HA LYS 50 HA LYS 50 -11.328 -11.816 5.756 383 1HB LYS 50 HB2 LYS 50 -8.592 -13.085 5.526 384 2HB LYS 50 HB1 LYS 50 -10.092 -13.948 5.204 385 1HG LYS 50 HG2 LYS 50 -10.681 -12.188 3.515 386 2HG LYS 50 HG1 LYS 50 -9.101 -11.458 3.776 387 1HD LYS 50 HD2 LYS 50 -8.030 -13.618 3.126 388 2HD LYS 50 HD1 LYS 50 -9.625 -14.284 2.794 389 1HE LYS 50 HE2 LYS 50 -9.160 -13.521 0.674 390 2HE LYS 50 HE1 LYS 50 -9.792 -12.018 1.334 391 1HZ LYS 50 HZ2 LYS 50 -7.411 -11.556 2.015 392 2HZ LYS 50 HZ1 LYS 50 -6.975 -12.816 0.964 393 3HZ LYS 50 HZ3 LYS 50 -7.777 -11.447 0.361 394 H ALA 51 HN ALA 51 -9.504 -14.316 6.879 395 HA ALA 51 HA ALA 51 -11.020 -14.371 9.418 396 1HB ALA 51 HB2 ALA 51 -10.765 -16.352 7.775 397 2HB ALA 51 HB1 ALA 51 -9.144 -16.519 8.442 398 3HB ALA 51 HB3 ALA 51 -10.549 -16.684 9.490 Raw file had 398 H/Q atoms Start of MODEL 8 1 OH TYR 1 OH TYR 1 24.734 -4.020 -0.811 2 1H TYR 1 HT2 TYR 1 20.381 -11.054 -2.415 3 2H TYR 1 HT1 TYR 1 21.395 -11.385 -1.095 4 3H TYR 1 HT3 TYR 1 19.995 -10.450 -0.876 5 HA TYR 1 HA TYR 1 20.937 -8.576 -1.621 6 1HB TYR 1 HB2 TYR 1 22.565 -9.691 0.061 7 2HB TYR 1 HB1 TYR 1 23.570 -10.017 -1.349 8 HD1 TYR 1 HD2 TYR 1 21.754 -7.223 0.352 9 HD2 TYR 1 HD1 TYR 1 25.003 -8.333 -2.159 10 HE1 TYR 1 HE2 TYR 1 22.585 -4.917 0.408 11 HE2 TYR 1 HE1 TYR 1 25.835 -6.026 -2.102 12 HH TYR 1 HH TYR 1 24.308 -3.569 -0.078 13 H ALA 2 HN ALA 2 21.244 -7.592 -3.519 14 HA ALA 2 HA ALA 2 22.966 -8.819 -5.575 15 1HB ALA 2 HB2 ALA 2 19.996 -8.381 -5.970 16 2HB ALA 2 HB1 ALA 2 21.125 -8.651 -7.294 17 3HB ALA 2 HB3 ALA 2 20.871 -9.905 -6.084 18 H SER 3 HN SER 3 20.789 -6.871 -7.094 19 HA SER 3 HA SER 3 22.665 -4.737 -7.489 20 1HB SER 3 HB2 SER 3 20.484 -5.521 -8.854 21 2HB SER 3 HB1 SER 3 19.770 -4.182 -7.934 22 HG SER 3 HG1 SER 3 20.748 -3.301 -9.732 23 H LEU 4 HN LEU 4 22.686 -2.631 -6.680 24 HA LEU 4 HA LEU 4 22.128 -2.256 -3.950 25 1HB LEU 4 HB2 LEU 4 23.484 -0.807 -5.728 26 2HB LEU 4 HB1 LEU 4 21.982 0.100 -5.793 27 HG LEU 4 HG LEU 4 23.401 1.128 -4.115 28 1HD1 LEU 4 HD11 LEU 4 20.922 0.830 -3.640 29 2HD1 LEU 4 HD13 LEU 4 21.345 -0.534 -2.616 30 3HD1 LEU 4 HD12 LEU 4 21.923 1.077 -2.215 31 1HD2 LEU 4 HD21 LEU 4 24.316 -1.506 -3.675 32 2HD2 LEU 4 HD23 LEU 4 24.842 -0.053 -2.836 33 3HD2 LEU 4 HD22 LEU 4 23.543 -1.030 -2.169 34 H GLU 5 HN GLU 5 20.312 -0.783 -6.639 35 HA GLU 5 HA GLU 5 18.168 0.277 -5.234 36 1HB GLU 5 HB2 GLU 5 18.157 -1.142 -7.905 37 2HB GLU 5 HB1 GLU 5 16.786 -0.229 -7.290 38 1HG GLU 5 HG2 GLU 5 18.189 1.795 -7.129 39 2HG GLU 5 HG1 GLU 5 19.581 0.886 -7.707 40 H GLU 6 HN GLU 6 17.222 -0.751 -3.557 41 HA GLU 6 HA GLU 6 15.458 -2.984 -4.083 42 1HB GLU 6 HB2 GLU 6 17.840 -3.994 -3.871 43 2HB GLU 6 HB1 GLU 6 17.678 -3.636 -2.157 44 1HG GLU 6 HG2 GLU 6 15.365 -4.848 -2.378 45 2HG GLU 6 HG1 GLU 6 16.053 -5.526 -3.851 46 H GLN 7 HN GLN 7 17.339 -1.547 -1.421 47 HA GLN 7 HA GLN 7 14.939 -1.625 0.303 48 1HB GLN 7 HB2 GLN 7 17.696 -0.557 0.948 49 2HB GLN 7 HB1 GLN 7 16.427 -0.977 2.094 50 1HG GLN 7 HG2 GLN 7 17.279 -3.072 2.156 51 2HG GLN 7 HG1 GLN 7 16.771 -3.268 0.480 52 1HE2 GLN 7 HE22 GLN 7 20.119 -2.079 -0.653 53 2HE2 GLN 7 HE21 GLN 7 18.517 -1.565 -0.874 54 H ASN 8 HN ASN 8 15.902 0.755 1.789 55 HA ASN 8 HA ASN 8 15.386 3.047 1.851 56 1HB ASN 8 HB2 ASN 8 17.181 2.836 -0.052 57 2HB ASN 8 HB1 ASN 8 15.819 3.170 -1.117 58 1HD2 ASN 8 HD22 ASN 8 17.477 6.370 0.129 59 2HD2 ASN 8 HD21 ASN 8 18.136 4.945 -0.515 60 H ASN 9 HN ASN 9 13.216 3.057 2.300 61 HA ASN 9 HA ASN 9 11.429 3.947 0.206 62 1HB ASN 9 HB2 ASN 9 11.697 1.262 0.146 63 2HB ASN 9 HB1 ASN 9 10.421 1.399 1.352 64 1HD2 ASN 9 HD22 ASN 9 7.970 2.043 -1.069 65 2HD2 ASN 9 HD21 ASN 9 8.357 1.501 0.493 66 H ASP 10 HN ASP 10 9.669 4.970 1.070 67 HA ASP 10 HA ASP 10 9.612 5.231 3.996 68 1HB ASP 10 HB2 ASP 10 9.301 7.135 2.281 69 2HB ASP 10 HB1 ASP 10 7.668 6.509 2.079 70 H ALA 11 HN ALA 11 6.573 5.831 3.438 71 HA ALA 11 HA ALA 11 5.708 3.152 4.334 72 1HB ALA 11 HB3 ALA 11 4.931 5.204 5.517 73 2HB ALA 11 HB2 ALA 11 4.094 5.700 4.050 74 3HB ALA 11 HB1 ALA 11 3.598 4.236 4.896 75 H LEU 12 HN LEU 12 6.452 2.781 1.844 76 HA LEU 12 HA LEU 12 3.875 2.537 0.355 77 1HB LEU 12 HB2 LEU 12 6.480 3.684 -0.643 78 2HB LEU 12 HB1 LEU 12 5.314 2.977 -1.755 79 HG LEU 12 HG LEU 12 4.263 4.932 0.244 80 1HD1 LEU 12 HD11 LEU 12 5.955 5.672 -2.167 81 2HD1 LEU 12 HD13 LEU 12 4.898 6.805 -1.329 82 3HD1 LEU 12 HD12 LEU 12 6.272 6.094 -0.487 83 1HD2 LEU 12 HD21 LEU 12 3.053 3.605 -1.685 84 2HD2 LEU 12 HD23 LEU 12 2.639 5.292 -1.408 85 3HD2 LEU 12 HD22 LEU 12 3.732 4.857 -2.717 86 H SER 13 HN SER 13 3.622 0.596 -0.690 87 HA SER 13 HA SER 13 5.803 -1.373 -0.289 88 1HB SER 13 HB2 SER 13 3.394 -2.612 -1.236 89 2HB SER 13 HB1 SER 13 4.123 -2.740 0.377 90 HG SER 13 HG1 SER 13 2.352 -0.767 -0.618 91 HA PRO 14 HA PRO 14 6.655 -1.509 -4.656 92 1HB PRO 14 HB2 PRO 14 7.072 -4.312 -4.866 93 2HB PRO 14 HB1 PRO 14 8.303 -3.066 -4.649 94 1HG PRO 14 HG2 PRO 14 7.287 -4.995 -2.682 95 2HG PRO 14 HG1 PRO 14 8.681 -3.920 -2.547 96 1HD PRO 14 HD1 PRO 14 6.175 -3.624 -1.217 97 2HD PRO 14 HD2 PRO 14 7.503 -2.449 -1.271 98 H ALA 15 HN ALA 15 4.767 -4.295 -3.506 99 HA ALA 15 HA ALA 15 3.405 -4.713 -6.012 100 1HB ALA 15 HB3 ALA 15 3.116 -5.724 -3.220 101 2HB ALA 15 HB2 ALA 15 1.765 -5.951 -4.325 102 3HB ALA 15 HB1 ALA 15 3.344 -6.621 -4.717 103 H ILE 16 HN ILE 16 3.072 -2.270 -3.740 104 HA ILE 16 HA ILE 16 0.345 -1.832 -3.405 105 HB ILE 16 HB ILE 16 2.171 -0.319 -2.580 106 1HG1 ILE 16 HG12 ILE 16 -0.047 1.052 -4.149 107 2HG1 ILE 16 HG11 ILE 16 -0.253 0.318 -2.563 108 1HG2 ILE 16 HG21 ILE 16 3.143 -0.251 -5.026 109 2HG2 ILE 16 HG23 ILE 16 2.007 1.074 -5.246 110 3HG2 ILE 16 HG22 ILE 16 3.261 1.185 -4.016 111 1HD1 ILE 16 HD2 ILE 16 1.506 1.848 -1.663 112 2HD1 ILE 16 HD1 ILE 16 1.602 2.624 -3.241 113 3HD1 ILE 16 HD3 ILE 16 0.118 2.724 -2.302 114 NH1 ARG 17 NH2 ARG 17 5.865 0.749 -10.839 115 NH2 ARG 17 NH1 ARG 17 6.542 -1.248 -9.957 116 H ARG 17 HN ARG 17 2.166 -1.725 -6.339 117 HA ARG 17 HA ARG 17 0.021 -0.358 -7.828 118 1HB ARG 17 HB2 ARG 17 2.598 -1.641 -8.774 119 2HB ARG 17 HB1 ARG 17 1.509 -0.693 -9.780 120 1HG ARG 17 HG2 ARG 17 1.826 1.251 -8.260 121 2HG ARG 17 HG1 ARG 17 2.952 0.300 -7.299 122 1HD ARG 17 HD2 ARG 17 3.338 0.748 -10.272 123 2HD ARG 17 HD1 ARG 17 4.017 1.830 -9.057 124 HE ARG 17 HE ARG 17 4.868 -0.671 -8.237 125 1HH1 ARG 17 HH21 ARG 17 5.242 1.531 -10.808 126 2HH1 ARG 17 HH22 ARG 17 6.573 0.700 -11.542 127 1HH2 ARG 17 HH11 ARG 17 6.427 -1.961 -9.267 128 2HH2 ARG 17 HH12 ARG 17 7.261 -1.330 -10.647 129 NH1 ARG 18 NH2 ARG 18 5.102 -7.074 -11.818 130 NH2 ARG 18 NH1 ARG 18 5.796 -4.907 -11.620 131 H ARG 18 HN ARG 18 1.437 -3.587 -7.582 132 HA ARG 18 HA ARG 18 -0.666 -4.650 -9.388 133 1HB ARG 18 HB2 ARG 18 1.584 -6.186 -8.077 134 2HB ARG 18 HB1 ARG 18 0.636 -6.660 -9.482 135 1HG ARG 18 HG2 ARG 18 1.570 -4.280 -10.366 136 2HG ARG 18 HG1 ARG 18 2.885 -4.717 -9.281 137 1HD ARG 18 HD2 ARG 18 3.060 -6.930 -10.417 138 2HD ARG 18 HD1 ARG 18 1.786 -6.438 -11.532 139 HE ARG 18 HE ARG 18 3.341 -4.649 -12.335 140 1HH1 ARG 18 HH21 ARG 18 4.350 -7.729 -11.904 141 2HH1 ARG 18 HH22 ARG 18 6.047 -7.400 -11.799 142 1HH2 ARG 18 HH11 ARG 18 5.564 -3.935 -11.557 143 2HH2 ARG 18 HH12 ARG 18 6.753 -5.195 -11.597 144 H LEU 19 HN LEU 19 -1.204 -3.663 -6.643 145 HA LEU 19 HA LEU 19 -1.920 -6.166 -5.217 146 1HB LEU 19 HB2 LEU 19 -0.858 -4.166 -4.046 147 2HB LEU 19 HB1 LEU 19 -2.385 -3.326 -4.288 148 HG LEU 19 HG LEU 19 -3.313 -5.652 -3.251 149 1HD1 LEU 19 HD12 LEU 19 -0.944 -6.477 -2.995 150 2HD1 LEU 19 HD11 LEU 19 -0.660 -5.163 -1.858 151 3HD1 LEU 19 HD13 LEU 19 -1.834 -6.420 -1.478 152 1HD2 LEU 19 HD22 LEU 19 -2.231 -3.280 -1.690 153 2HD2 LEU 19 HD21 LEU 19 -3.828 -3.389 -2.423 154 3HD2 LEU 19 HD23 LEU 19 -3.402 -4.441 -1.076 155 H LEU 20 HN LEU 20 -3.349 -3.522 -6.974 156 HA LEU 20 HA LEU 20 -6.083 -4.196 -6.153 157 1HB LEU 20 HB2 LEU 20 -4.801 -2.158 -7.913 158 2HB LEU 20 HB1 LEU 20 -6.490 -2.550 -8.216 159 HG LEU 20 HG LEU 20 -5.585 -2.023 -5.396 160 1HD1 LEU 20 HD11 LEU 20 -6.251 0.065 -7.499 161 2HD1 LEU 20 HD13 LEU 20 -6.160 0.390 -5.772 162 3HD1 LEU 20 HD12 LEU 20 -4.718 -0.111 -6.651 163 1HD2 LEU 20 HD23 LEU 20 -7.958 -2.808 -6.402 164 2HD2 LEU 20 HD22 LEU 20 -7.846 -1.749 -4.998 165 3HD2 LEU 20 HD21 LEU 20 -8.150 -1.067 -6.593 166 H ALA 21 HN ALA 21 -4.014 -4.678 -8.966 167 HA ALA 21 HA ALA 21 -6.134 -5.953 -10.522 168 1HB ALA 21 HB2 ALA 21 -3.663 -4.831 -11.114 169 2HB ALA 21 HB1 ALA 21 -3.403 -6.555 -11.362 170 3HB ALA 21 HB3 ALA 21 -4.683 -5.724 -12.238 171 H GLU 22 HN GLU 22 -4.504 -6.932 -7.867 172 HA GLU 22 HA GLU 22 -4.198 -9.758 -8.749 173 1HB GLU 22 HB2 GLU 22 -2.377 -8.594 -7.438 174 2HB GLU 22 HB1 GLU 22 -3.483 -8.552 -6.069 175 1HG GLU 22 HG2 GLU 22 -3.666 -11.005 -6.113 176 2HG GLU 22 HG1 GLU 22 -2.626 -11.074 -7.533 177 H HIS 23 HN HIS 23 -6.292 -7.692 -6.990 178 HA HIS 23 HA HIS 23 -7.902 -10.068 -6.148 179 1HB HIS 23 HB2 HIS 23 -7.855 -7.592 -4.458 180 2HB HIS 23 HB1 HIS 23 -8.224 -9.250 -3.990 181 HD1 HIS 23 HD1 HIS 23 -5.872 -10.744 -4.628 182 HD2 HIS 23 HD2 HIS 23 -5.446 -6.898 -3.405 183 HE1 HIS 23 HE1 HIS 23 -3.591 -10.598 -3.810 184 H ASN 24 HN ASN 24 -7.757 -7.197 -7.844 185 HA ASN 24 HA ASN 24 -9.400 -5.685 -8.638 186 1HB ASN 24 HB2 ASN 24 -11.287 -6.921 -9.732 187 2HB ASN 24 HB1 ASN 24 -9.702 -7.586 -10.118 188 1HD2 ASN 24 HD22 ASN 24 -10.354 -10.701 -8.608 189 2HD2 ASN 24 HD21 ASN 24 -9.253 -9.731 -9.462 190 H LEU 25 HN LEU 25 -9.592 -5.047 -6.220 191 HA LEU 25 HA LEU 25 -12.225 -5.782 -5.077 192 1HB LEU 25 HB2 LEU 25 -9.751 -4.457 -4.054 193 2HB LEU 25 HB1 LEU 25 -11.276 -4.082 -3.262 194 HG LEU 25 HG LEU 25 -10.640 -6.960 -3.823 195 1HD1 LEU 25 HD11 LEU 25 -9.498 -5.342 -1.517 196 2HD1 LEU 25 HD13 LEU 25 -9.411 -7.093 -1.671 197 3HD1 LEU 25 HD12 LEU 25 -8.563 -6.065 -2.822 198 1HD2 LEU 25 HD23 LEU 25 -12.827 -6.247 -2.864 199 2HD2 LEU 25 HD22 LEU 25 -11.920 -7.245 -1.733 200 3HD2 LEU 25 HD21 LEU 25 -11.976 -5.499 -1.517 201 H ASP 26 HN ASP 26 -13.912 -4.367 -4.858 202 HA ASP 26 HA ASP 26 -13.815 -1.965 -6.558 203 1HB ASP 26 HB2 ASP 26 -15.831 -3.790 -5.704 204 2HB ASP 26 HB1 ASP 26 -16.290 -2.185 -5.139 205 H ALA 27 HN ALA 27 -12.863 -0.239 -5.634 206 HA ALA 27 HA ALA 27 -12.896 0.255 -2.782 207 1HB ALA 27 HB1 ALA 27 -11.999 1.800 -5.196 208 2HB ALA 27 HB3 ALA 27 -12.078 2.596 -3.628 209 3HB ALA 27 HB2 ALA 27 -11.039 1.192 -3.851 210 H SER 28 HN SER 28 -15.263 0.577 -5.076 211 HA SER 28 HA SER 28 -16.496 3.051 -4.649 212 1HB SER 28 HB2 SER 28 -17.559 1.679 -6.249 213 2HB SER 28 HB1 SER 28 -17.644 0.299 -5.138 214 HG SER 28 HG1 SER 28 -19.015 1.583 -3.811 215 H ALA 29 HN ALA 29 -16.394 0.259 -2.537 216 HA ALA 29 HA ALA 29 -18.236 1.580 -0.621 217 1HB ALA 29 HB2 ALA 29 -17.355 -1.170 -1.141 218 2HB ALA 29 HB1 ALA 29 -17.391 -0.762 0.572 219 3HB ALA 29 HB3 ALA 29 -18.846 -0.590 -0.406 220 H ILE 30 HN ILE 30 -14.895 1.121 -1.199 221 HA ILE 30 HA ILE 30 -14.184 1.684 1.624 222 HB ILE 30 HB ILE 30 -12.333 1.259 -0.737 223 1HG1 ILE 30 HG12 ILE 30 -13.725 -0.715 -0.552 224 2HG1 ILE 30 HG11 ILE 30 -12.162 -1.104 0.145 225 1HG2 ILE 30 HG23 ILE 30 -11.941 1.856 2.090 226 2HG2 ILE 30 HG22 ILE 30 -11.166 0.341 1.651 227 3HG2 ILE 30 HG21 ILE 30 -10.761 1.817 0.787 228 1HD1 ILE 30 HD3 ILE 30 -13.269 -0.328 2.404 229 2HD1 ILE 30 HD2 ILE 30 -14.783 -0.587 1.544 230 3HD1 ILE 30 HD1 ILE 30 -13.657 -1.923 1.769 231 H LYS 31 HN LYS 31 -13.449 3.618 2.313 232 HA LYS 31 HA LYS 31 -13.789 5.938 0.610 233 1HB LYS 31 HB2 LYS 31 -12.784 7.139 2.620 234 2HB LYS 31 HB1 LYS 31 -14.245 6.213 2.942 235 1HG LYS 31 HG2 LYS 31 -13.130 4.627 4.179 236 2HG LYS 31 HG1 LYS 31 -11.678 4.729 3.190 237 1HD LYS 31 HD2 LYS 31 -11.101 6.889 4.234 238 2HD LYS 31 HD1 LYS 31 -12.568 6.819 5.206 239 1HE LYS 31 HE2 LYS 31 -11.244 4.335 5.567 240 2HE LYS 31 HE1 LYS 31 -10.013 5.582 5.716 241 1HZ LYS 31 HZ3 LYS 31 -11.590 6.735 7.263 242 2HZ LYS 31 HZ2 LYS 31 -12.522 5.315 7.260 243 3HZ LYS 31 HZ1 LYS 31 -10.926 5.283 7.841 244 H GLY 32 HN GLY 32 -11.669 7.580 1.273 245 1HA GLY 32 HA2 GLY 32 -9.175 6.217 0.501 246 2HA GLY 32 HA1 GLY 32 -9.810 7.352 -0.687 247 H THR 33 HN THR 33 -7.825 7.025 1.977 248 HA THR 33 HA THR 33 -8.133 9.835 2.865 249 HB THR 33 HB THR 33 -6.175 9.032 4.456 250 HG1 THR 33 HG1 THR 33 -6.339 7.090 2.788 251 1HG2 THR 33 HG21 THR 33 -8.652 9.240 5.111 252 2HG2 THR 33 HG23 THR 33 -8.824 7.554 4.635 253 3HG2 THR 33 HG22 THR 33 -7.758 7.988 5.968 254 H GLY 34 HN GLY 34 -5.312 7.807 2.084 255 1HA GLY 34 HA2 GLY 34 -3.247 8.439 1.137 256 2HA GLY 34 HA1 GLY 34 -4.270 9.205 -0.073 257 H VAL 35 HN VAL 35 -2.276 10.654 -0.033 258 HA VAL 35 HA VAL 35 -1.931 12.447 2.218 259 HB VAL 35 HB VAL 35 -1.006 12.566 -0.659 260 1HG1 VAL 35 HG12 VAL 35 -0.849 14.554 1.565 261 2HG1 VAL 35 HG11 VAL 35 0.605 14.316 0.600 262 3HG1 VAL 35 HG13 VAL 35 -0.892 14.823 -0.175 263 1HG2 VAL 35 HG21 VAL 35 -0.020 10.816 0.827 264 2HG2 VAL 35 HG23 VAL 35 1.169 12.023 0.347 265 3HG2 VAL 35 HG22 VAL 35 0.460 12.077 1.957 266 H GLY 36 HN GLY 36 -3.954 12.407 -0.604 267 1HA GLY 36 HA2 GLY 36 -5.300 14.851 0.388 268 2HA GLY 36 HA1 GLY 36 -4.688 14.896 -1.263 269 H GLY 37 HN GLY 37 -6.248 12.276 0.557 270 1HA GLY 37 HA2 GLY 37 -8.376 11.288 0.201 271 2HA GLY 37 HA1 GLY 37 -8.699 12.503 -1.033 272 NH1 ARG 38 NH2 ARG 38 -4.546 6.605 -6.577 273 NH2 ARG 38 NH1 ARG 38 -2.340 7.177 -6.738 274 H ARG 38 HN ARG 38 -5.774 10.619 -1.072 275 HA ARG 38 HA ARG 38 -6.659 9.401 -3.634 276 1HB ARG 38 HB2 ARG 38 -4.467 10.636 -3.469 277 2HB ARG 38 HB1 ARG 38 -3.902 9.367 -2.387 278 1HG ARG 38 HG2 ARG 38 -3.310 8.181 -4.219 279 2HG ARG 38 HG1 ARG 38 -5.023 8.013 -4.587 280 1HD ARG 38 HD2 ARG 38 -4.903 10.267 -5.745 281 2HD ARG 38 HD1 ARG 38 -3.153 10.205 -5.540 282 HE ARG 38 HE ARG 38 -4.117 9.125 -7.743 283 1HH1 ARG 38 HH21 ARG 38 -5.506 6.886 -6.569 284 2HH1 ARG 38 HH22 ARG 38 -4.308 5.639 -6.474 285 1HH2 ARG 38 HH11 ARG 38 -1.646 7.889 -6.850 286 2HH2 ARG 38 HH12 ARG 38 -2.065 6.222 -6.637 287 H LEU 39 HN LEU 39 -6.918 7.235 -3.900 288 HA LEU 39 HA LEU 39 -7.138 5.587 -1.512 289 1HB LEU 39 HB2 LEU 39 -8.601 5.425 -3.593 290 2HB LEU 39 HB1 LEU 39 -7.238 4.636 -4.379 291 HG LEU 39 HG LEU 39 -7.314 3.191 -2.094 292 1HD1 LEU 39 HD11 LEU 39 -9.324 4.553 -1.347 293 2HD1 LEU 39 HD13 LEU 39 -10.221 3.832 -2.679 294 3HD1 LEU 39 HD12 LEU 39 -9.595 2.813 -1.387 295 1HD2 LEU 39 HD21 LEU 39 -9.020 2.796 -4.577 296 2HD2 LEU 39 HD23 LEU 39 -7.365 2.240 -4.345 297 3HD2 LEU 39 HD22 LEU 39 -8.674 1.532 -3.402 298 H THR 40 HN THR 40 -5.668 4.223 -0.684 299 HA THR 40 HA THR 40 -3.417 3.299 -2.380 300 HB THR 40 HB THR 40 -1.703 4.134 -0.896 301 HG1 THR 40 HG1 THR 40 -3.869 3.981 0.762 302 1HG2 THR 40 HG22 THR 40 -2.939 5.967 -2.248 303 2HG2 THR 40 HG21 THR 40 -3.818 6.306 -0.760 304 3HG2 THR 40 HG23 THR 40 -2.070 6.515 -0.816 305 NH1 ARG 41 NH2 ARG 41 0.266 -4.203 3.514 306 NH2 ARG 41 NH1 ARG 41 1.095 -2.540 4.843 307 H ARG 41 HN ARG 41 -1.944 2.330 -0.079 308 HA ARG 41 HA ARG 41 -3.501 -0.115 0.381 309 1HB ARG 41 HB2 ARG 41 -1.070 -0.220 -0.080 310 2HB ARG 41 HB1 ARG 41 -0.758 0.684 1.397 311 1HG ARG 41 HG2 ARG 41 -2.502 -1.638 1.836 312 2HG ARG 41 HG1 ARG 41 -0.921 -2.084 1.207 313 1HD ARG 41 HD2 ARG 41 0.172 -0.778 2.996 314 2HD ARG 41 HD1 ARG 41 -1.406 -0.300 3.619 315 HE ARG 41 HE ARG 41 -1.787 -2.644 4.261 316 1HH1 ARG 41 HH21 ARG 41 -0.475 -4.552 2.940 317 2HH1 ARG 41 HH22 ARG 41 1.091 -4.751 3.652 318 1HH2 ARG 41 HH11 ARG 41 0.975 -1.640 5.264 319 2HH2 ARG 41 HH12 ARG 41 1.935 -3.059 5.002 320 H GLU 42 HN GLU 42 -3.038 2.856 1.947 321 HA GLU 42 HA GLU 42 -3.474 1.851 4.666 322 1HB GLU 42 HB2 GLU 42 -3.539 4.670 3.559 323 2HB GLU 42 HB1 GLU 42 -3.578 4.250 5.268 324 1HG GLU 42 HG2 GLU 42 -1.365 3.420 5.238 325 2HG GLU 42 HG1 GLU 42 -1.364 3.232 3.486 326 H ASP 43 HN ASP 43 -5.438 1.767 2.191 327 HA ASP 43 HA ASP 43 -7.850 2.481 3.814 328 1HB ASP 43 HB2 ASP 43 -7.376 2.977 0.865 329 2HB ASP 43 HB1 ASP 43 -8.951 3.122 1.642 330 H VAL 44 HN VAL 44 -6.683 0.647 1.006 331 HA VAL 44 HA VAL 44 -8.945 -1.137 0.928 332 HB VAL 44 HB VAL 44 -6.127 -1.431 -0.142 333 1HG1 VAL 44 HG12 VAL 44 -8.553 -3.199 -0.261 334 2HG1 VAL 44 HG11 VAL 44 -7.498 -3.112 -1.669 335 3HG1 VAL 44 HG13 VAL 44 -6.857 -3.649 -0.120 336 1HG2 VAL 44 HG21 VAL 44 -7.728 0.415 -0.994 337 2HG2 VAL 44 HG23 VAL 44 -7.030 -0.658 -2.203 338 3HG2 VAL 44 HG22 VAL 44 -8.687 -0.902 -1.662 339 H GLU 45 HN GLU 45 -5.846 -1.203 2.577 340 HA GLU 45 HA GLU 45 -5.784 -3.900 3.410 341 1HB GLU 45 HB2 GLU 45 -3.968 -2.207 3.773 342 2HB GLU 45 HB1 GLU 45 -4.937 -1.511 5.067 343 1HG GLU 45 HG2 GLU 45 -4.935 -3.704 6.235 344 2HG GLU 45 HG1 GLU 45 -3.941 -4.380 4.947 345 H LYS 46 HN LYS 46 -7.730 -1.239 4.531 346 HA LYS 46 HA LYS 46 -8.608 -2.559 6.974 347 1HB LYS 46 HB2 LYS 46 -9.898 -0.270 5.467 348 2HB LYS 46 HB1 LYS 46 -10.219 -0.729 7.135 349 1HG LYS 46 HG2 LYS 46 -7.500 -0.477 7.200 350 2HG LYS 46 HG1 LYS 46 -7.908 0.733 5.988 351 1HD LYS 46 HD2 LYS 46 -9.557 1.732 7.557 352 2HD LYS 46 HD1 LYS 46 -9.116 0.536 8.770 353 1HE LYS 46 HE2 LYS 46 -7.255 1.685 9.355 354 2HE LYS 46 HE1 LYS 46 -6.764 1.880 7.677 355 1HZ LYS 46 HZ2 LYS 46 -8.388 3.699 7.496 356 2HZ LYS 46 HZ1 LYS 46 -8.718 3.549 9.156 357 3HZ LYS 46 HZ3 LYS 46 -7.169 4.012 8.637 358 H HIS 47 HN HIS 47 -8.957 -3.726 4.117 359 HA HIS 47 HA HIS 47 -11.742 -4.676 4.605 360 1HB HIS 47 HB2 HIS 47 -11.444 -2.819 2.756 361 2HB HIS 47 HB1 HIS 47 -10.847 -4.165 1.791 362 HD1 HIS 47 HD1 HIS 47 -13.861 -3.370 3.806 363 HD2 HIS 47 HD2 HIS 47 -12.810 -5.707 0.661 364 HE1 HIS 47 HE1 HIS 47 -15.944 -4.344 3.028 365 H LEU 48 HN LEU 48 -8.604 -5.472 4.299 366 HA LEU 48 HA LEU 48 -9.070 -7.966 2.755 367 1HB LEU 48 HB2 LEU 48 -6.672 -6.400 3.578 368 2HB LEU 48 HB1 LEU 48 -6.470 -8.137 3.385 369 HG LEU 48 HG LEU 48 -7.820 -6.428 1.272 370 1HD1 LEU 48 HD12 LEU 48 -5.526 -5.572 1.675 371 2HD1 LEU 48 HD11 LEU 48 -4.888 -7.199 1.463 372 3HD1 LEU 48 HD13 LEU 48 -5.645 -6.366 0.108 373 1HD2 LEU 48 HD21 LEU 48 -7.479 -9.216 1.605 374 2HD2 LEU 48 HD23 LEU 48 -8.004 -8.386 0.145 375 3HD2 LEU 48 HD22 LEU 48 -6.299 -8.743 0.389 376 H ALA 49 HN ALA 49 -7.472 -7.072 5.812 377 HA ALA 49 HA ALA 49 -8.890 -9.130 7.292 378 1HB ALA 49 HB1 ALA 49 -7.188 -10.451 5.965 379 2HB ALA 49 HB3 ALA 49 -5.931 -9.595 6.853 380 3HB ALA 49 HB2 ALA 49 -7.060 -10.640 7.711 381 H LYS 50 HN LYS 50 -6.064 -9.293 8.744 382 HA LYS 50 HA LYS 50 -6.079 -6.606 9.987 383 1HB LYS 50 HB2 LYS 50 -7.075 -9.086 11.250 384 2HB LYS 50 HB1 LYS 50 -5.965 -8.145 12.240 385 1HG LYS 50 HG2 LYS 50 -8.363 -6.937 10.821 386 2HG LYS 50 HG1 LYS 50 -8.424 -7.515 12.480 387 1HD LYS 50 HD2 LYS 50 -6.105 -5.835 12.196 388 2HD LYS 50 HD1 LYS 50 -7.496 -4.981 11.540 389 1HE LYS 50 HE2 LYS 50 -7.369 -6.294 14.275 390 2HE LYS 50 HE1 LYS 50 -7.261 -4.565 13.969 391 1HZ LYS 50 HZ3 LYS 50 -9.512 -5.162 12.687 392 2HZ LYS 50 HZ2 LYS 50 -9.570 -6.310 13.936 393 3HZ LYS 50 HZ1 LYS 50 -9.457 -4.656 14.307 394 H ALA 51 HN ALA 51 -3.996 -6.525 8.956 395 HA ALA 51 HA ALA 51 -1.852 -7.371 10.702 396 1HB ALA 51 HB2 ALA 51 -2.181 -8.799 8.053 397 2HB ALA 51 HB1 ALA 51 -0.701 -8.826 9.005 398 3HB ALA 51 HB3 ALA 51 -2.179 -9.529 9.654 Raw file had 398 H/Q atoms Start of MODEL 9 1 OH TYR 1 OH TYR 1 34.189 11.600 -10.741 2 1H TYR 1 HT3 TYR 1 29.007 9.155 -5.556 3 2H TYR 1 HT2 TYR 1 30.483 9.812 -6.081 4 3H TYR 1 HT1 TYR 1 29.165 10.833 -5.760 5 HA TYR 1 HA TYR 1 29.059 10.738 -8.024 6 1HB TYR 1 HB2 TYR 1 30.284 8.050 -7.613 7 2HB TYR 1 HB1 TYR 1 29.311 8.283 -9.063 8 HD1 TYR 1 HD2 TYR 1 29.801 10.559 -10.356 9 HD2 TYR 1 HD1 TYR 1 32.541 8.683 -7.697 10 HE1 TYR 1 HE2 TYR 1 31.653 11.772 -11.408 11 HE2 TYR 1 HE1 TYR 1 34.393 9.897 -8.750 12 HH TYR 1 HH TYR 1 35.005 11.142 -10.526 13 H ALA 2 HN ALA 2 27.320 10.001 -9.420 14 HA ALA 2 HA ALA 2 24.868 9.617 -8.079 15 1HB ALA 2 HB1 ALA 2 25.680 9.029 -10.930 16 2HB ALA 2 HB3 ALA 2 24.019 8.881 -10.365 17 3HB ALA 2 HB2 ALA 2 24.828 10.444 -10.323 18 H SER 3 HN SER 3 23.471 7.570 -9.132 19 HA SER 3 HA SER 3 24.934 5.047 -8.783 20 1HB SER 3 HB2 SER 3 24.432 5.782 -6.434 21 2HB SER 3 HB1 SER 3 22.706 5.735 -6.839 22 HG SER 3 HG1 SER 3 22.830 3.598 -7.210 23 H LEU 4 HN LEU 4 23.643 3.193 -9.328 24 HA LEU 4 HA LEU 4 21.448 3.901 -11.188 25 1HB LEU 4 HB2 LEU 4 22.668 1.174 -10.725 26 2HB LEU 4 HB1 LEU 4 21.742 1.712 -12.122 27 HG LEU 4 HG LEU 4 24.459 2.773 -11.269 28 1HD1 LEU 4 HD11 LEU 4 24.177 0.443 -12.424 29 2HD1 LEU 4 HD13 LEU 4 23.778 1.383 -13.858 30 3HD1 LEU 4 HD12 LEU 4 25.352 1.572 -13.093 31 1HD2 LEU 4 HD22 LEU 4 22.445 3.622 -13.338 32 2HD2 LEU 4 HD21 LEU 4 23.436 4.623 -12.281 33 3HD2 LEU 4 HD23 LEU 4 24.162 3.825 -13.674 34 H GLU 5 HN GLU 5 22.046 1.594 -8.545 35 HA GLU 5 HA GLU 5 19.123 1.166 -8.293 36 1HB GLU 5 HB2 GLU 5 21.060 -0.640 -8.160 37 2HB GLU 5 HB1 GLU 5 21.115 -0.130 -6.477 38 1HG GLU 5 HG2 GLU 5 18.659 -0.544 -6.300 39 2HG GLU 5 HG1 GLU 5 18.660 -1.131 -7.961 40 H GLU 6 HN GLU 6 19.755 3.726 -7.645 41 HA GLU 6 HA GLU 6 18.941 3.839 -4.843 42 1HB GLU 6 HB2 GLU 6 21.714 3.976 -5.458 43 2HB GLU 6 HB1 GLU 6 21.201 5.594 -4.996 44 1HG GLU 6 HG2 GLU 6 20.178 4.692 -2.934 45 2HG GLU 6 HG1 GLU 6 20.667 3.064 -3.400 46 H GLN 7 HN GLN 7 18.292 4.769 -7.682 47 HA GLN 7 HA GLN 7 18.516 7.602 -7.831 48 1HB GLN 7 HB2 GLN 7 16.298 7.280 -9.222 49 2HB GLN 7 HB1 GLN 7 17.823 6.649 -9.833 50 1HG GLN 7 HG2 GLN 7 17.304 4.430 -9.164 51 2HG GLN 7 HG1 GLN 7 16.025 4.967 -8.078 52 1HE2 GLN 7 HE22 GLN 7 15.126 5.416 -12.063 53 2HE2 GLN 7 HE21 GLN 7 16.624 5.961 -11.476 54 H ASN 8 HN ASN 8 17.799 8.999 -6.353 55 HA ASN 8 HA ASN 8 16.447 9.934 -4.664 56 1HB ASN 8 HB2 ASN 8 13.992 8.867 -5.950 57 2HB ASN 8 HB1 ASN 8 14.395 10.521 -5.498 58 1HD2 ASN 8 HD22 ASN 8 14.600 9.780 -9.297 59 2HD2 ASN 8 HD21 ASN 8 13.494 9.176 -8.159 60 H ASN 9 HN ASN 9 13.781 8.940 -3.957 61 HA ASN 9 HA ASN 9 14.452 6.322 -2.685 62 1HB ASN 9 HB2 ASN 9 12.904 8.269 -1.059 63 2HB ASN 9 HB1 ASN 9 14.094 7.076 -0.547 64 1HD2 ASN 9 HD22 ASN 9 16.868 9.273 -0.943 65 2HD2 ASN 9 HD21 ASN 9 16.394 7.651 -0.786 66 H ASP 10 HN ASP 10 12.160 5.949 -1.244 67 HA ASP 10 HA ASP 10 9.860 6.448 -3.023 68 1HB ASP 10 HB2 ASP 10 9.358 4.144 -3.439 69 2HB ASP 10 HB1 ASP 10 11.061 4.351 -3.838 70 H ALA 11 HN ALA 11 7.861 5.285 -2.052 71 HA ALA 11 HA ALA 11 8.042 5.082 0.906 72 1HB ALA 11 HB2 ALA 11 6.237 6.988 -0.602 73 2HB ALA 11 HB1 ALA 11 6.015 6.575 1.096 74 3HB ALA 11 HB3 ALA 11 7.478 7.406 0.576 75 H LEU 12 HN LEU 12 5.060 5.565 -0.822 76 HA LEU 12 HA LEU 12 3.735 3.318 0.176 77 1HB LEU 12 HB2 LEU 12 3.402 4.851 -2.397 78 2HB LEU 12 HB1 LEU 12 2.349 3.497 -2.001 79 HG LEU 12 HG LEU 12 2.775 5.502 0.157 80 1HD1 LEU 12 HD11 LEU 12 1.370 6.073 -2.453 81 2HD1 LEU 12 HD13 LEU 12 0.831 6.834 -0.960 82 3HD1 LEU 12 HD12 LEU 12 2.467 7.110 -1.550 83 1HD2 LEU 12 HD23 LEU 12 1.260 3.392 0.126 84 2HD2 LEU 12 HD22 LEU 12 0.553 4.889 0.727 85 3HD2 LEU 12 HD21 LEU 12 0.196 4.339 -0.907 86 H SER 13 HN SER 13 3.263 1.246 -0.695 87 HA SER 13 HA SER 13 5.498 -0.137 -1.776 88 1HB SER 13 HB2 SER 13 2.695 -0.792 -1.105 89 2HB SER 13 HB1 SER 13 3.483 -1.864 -2.280 90 HG SER 13 HG1 SER 13 5.115 -2.234 -0.862 91 HA PRO 14 HA PRO 14 4.696 1.253 -6.046 92 1HB PRO 14 HB2 PRO 14 6.702 -0.530 -7.065 93 2HB PRO 14 HB1 PRO 14 6.789 1.225 -6.904 94 1HG PRO 14 HG2 PRO 14 8.159 -0.757 -5.308 95 2HG PRO 14 HG1 PRO 14 8.231 0.996 -5.136 96 1HD PRO 14 HD1 PRO 14 6.882 -0.907 -3.425 97 2HD PRO 14 HD2 PRO 14 6.985 0.854 -3.229 98 H ALA 15 HN ALA 15 4.461 -1.807 -4.639 99 HA ALA 15 HA ALA 15 3.378 -3.074 -7.101 100 1HB ALA 15 HB3 ALA 15 4.446 -4.049 -4.510 101 2HB ALA 15 HB2 ALA 15 3.144 -4.997 -5.220 102 3HB ALA 15 HB1 ALA 15 4.628 -4.725 -6.125 103 H ILE 16 HN ILE 16 2.185 -1.012 -4.992 104 HA ILE 16 HA ILE 16 -0.132 -2.273 -3.893 105 HB ILE 16 HB ILE 16 0.677 -0.056 -3.161 106 1HG1 ILE 16 HG12 ILE 16 -2.047 0.490 -4.297 107 2HG1 ILE 16 HG11 ILE 16 -1.867 -0.871 -3.198 108 1HG2 ILE 16 HG21 ILE 16 1.331 0.746 -5.435 109 2HG2 ILE 16 HG23 ILE 16 -0.371 0.913 -5.845 110 3HG2 ILE 16 HG22 ILE 16 0.331 1.911 -4.579 111 1HD1 ILE 16 HD2 ILE 16 -0.684 1.799 -2.466 112 2HD1 ILE 16 HD1 ILE 16 -2.401 1.504 -2.212 113 3HD1 ILE 16 HD3 ILE 16 -1.206 0.493 -1.407 114 NH1 ARG 17 NH1 ARG 17 0.548 3.085 -12.377 115 NH2 ARG 17 NH2 ARG 17 -1.570 2.612 -13.094 116 H ARG 17 HN ARG 17 0.541 -0.883 -7.033 117 HA ARG 17 HA ARG 17 -2.191 -0.873 -7.970 118 1HB ARG 17 HB2 ARG 17 0.396 -1.012 -9.543 119 2HB ARG 17 HB1 ARG 17 -1.185 -0.613 -10.207 120 1HG ARG 17 HG2 ARG 17 -1.315 1.323 -8.623 121 2HG ARG 17 HG1 ARG 17 0.320 0.952 -8.086 122 1HD ARG 17 HD2 ARG 17 0.692 2.574 -9.754 123 2HD ARG 17 HD1 ARG 17 0.914 1.065 -10.640 124 HE ARG 17 HE ARG 17 -1.844 1.893 -10.753 125 1HH1 ARG 17 HH11 ARG 17 1.234 3.048 -11.650 126 2HH1 ARG 17 HH12 ARG 17 0.773 3.501 -13.258 127 1HH2 ARG 17 HH21 ARG 17 -2.471 2.223 -12.904 128 2HH2 ARG 17 HH22 ARG 17 -1.379 3.021 -13.987 129 NH1 ARG 18 NH2 ARG 18 1.285 -3.292 -12.821 130 NH2 ARG 18 NH1 ARG 18 3.323 -2.287 -13.069 131 H ARG 18 HN ARG 18 0.420 -3.221 -8.010 132 HA ARG 18 HA ARG 18 -1.033 -5.106 -9.701 133 1HB ARG 18 HB2 ARG 18 1.490 -5.287 -8.052 134 2HB ARG 18 HB1 ARG 18 0.825 -6.682 -8.893 135 1HG ARG 18 HG2 ARG 18 2.500 -5.550 -10.306 136 2HG ARG 18 HG1 ARG 18 0.903 -5.422 -11.031 137 1HD ARG 18 HD2 ARG 18 0.694 -3.150 -10.489 138 2HD ARG 18 HD1 ARG 18 1.854 -3.257 -9.167 139 HE ARG 18 HE ARG 18 3.635 -3.076 -10.761 140 1HH1 ARG 18 HH21 ARG 18 0.632 -3.769 -12.233 141 2HH1 ARG 18 HH22 ARG 18 1.056 -3.107 -13.776 142 1HH2 ARG 18 HH11 ARG 18 4.196 -2.011 -12.669 143 2HH2 ARG 18 HH12 ARG 18 3.127 -2.085 -14.029 144 H LEU 19 HN LEU 19 -1.097 -4.247 -6.422 145 HA LEU 19 HA LEU 19 -1.860 -6.831 -5.338 146 1HB LEU 19 HB2 LEU 19 -0.927 -4.734 -4.103 147 2HB LEU 19 HB1 LEU 19 -2.603 -4.196 -4.092 148 HG LEU 19 HG LEU 19 -2.963 -6.737 -3.249 149 1HD1 LEU 19 HD13 LEU 19 -0.509 -7.193 -3.346 150 2HD1 LEU 19 HD12 LEU 19 -0.246 -5.910 -2.169 151 3HD1 LEU 19 HD11 LEU 19 -1.147 -7.352 -1.713 152 1HD2 LEU 19 HD21 LEU 19 -2.121 -4.359 -1.556 153 2HD2 LEU 19 HD23 LEU 19 -3.760 -4.740 -2.076 154 3HD2 LEU 19 HD22 LEU 19 -2.934 -5.790 -0.929 155 H LEU 20 HN LEU 20 -3.761 -3.836 -5.656 156 HA LEU 20 HA LEU 20 -6.302 -4.870 -5.236 157 1HB LEU 20 HB2 LEU 20 -5.377 -2.735 -7.160 158 2HB LEU 20 HB1 LEU 20 -7.081 -3.090 -6.900 159 HG LEU 20 HG LEU 20 -5.402 -2.718 -4.463 160 1HD1 LEU 20 HD13 LEU 20 -6.139 -0.513 -6.404 161 2HD1 LEU 20 HD12 LEU 20 -5.837 -0.198 -4.698 162 3HD1 LEU 20 HD11 LEU 20 -4.557 -0.857 -5.712 163 1HD2 LEU 20 HD23 LEU 20 -7.853 -3.227 -4.423 164 2HD2 LEU 20 HD22 LEU 20 -7.474 -1.688 -3.657 165 3HD2 LEU 20 HD21 LEU 20 -8.152 -1.719 -5.282 166 H ALA 21 HN ALA 21 -4.247 -5.314 -8.002 167 HA ALA 21 HA ALA 21 -6.337 -6.337 -9.749 168 1HB ALA 21 HB1 ALA 21 -4.227 -5.358 -10.620 169 2HB ALA 21 HB3 ALA 21 -3.333 -6.703 -9.918 170 3HB ALA 21 HB2 ALA 21 -4.487 -6.994 -11.217 171 H GLU 22 HN GLU 22 -3.980 -7.727 -7.541 172 HA GLU 22 HA GLU 22 -4.375 -10.469 -8.268 173 1HB GLU 22 HB2 GLU 22 -2.478 -9.702 -6.886 174 2HB GLU 22 HB1 GLU 22 -3.591 -9.299 -5.584 175 1HG GLU 22 HG2 GLU 22 -4.179 -11.586 -5.238 176 2HG GLU 22 HG1 GLU 22 -3.471 -12.080 -6.774 177 H HIS 23 HN HIS 23 -6.000 -8.353 -5.964 178 HA HIS 23 HA HIS 23 -7.872 -10.552 -5.254 179 1HB HIS 23 HB2 HIS 23 -7.905 -7.767 -4.103 180 2HB HIS 23 HB1 HIS 23 -8.494 -9.258 -3.375 181 HD1 HIS 23 HD1 HIS 23 -6.493 -10.953 -2.834 182 HD2 HIS 23 HD2 HIS 23 -5.315 -7.121 -3.461 183 HE1 HIS 23 HE1 HIS 23 -4.257 -10.827 -1.899 184 H ASN 24 HN ASN 24 -7.628 -7.760 -7.210 185 HA ASN 24 HA ASN 24 -9.206 -6.609 -8.522 186 1HB ASN 24 HB2 ASN 24 -9.334 -8.887 -9.509 187 2HB ASN 24 HB1 ASN 24 -10.620 -9.286 -8.372 188 1HD2 ASN 24 HD22 ASN 24 -11.942 -6.126 -10.484 189 2HD2 ASN 24 HD21 ASN 24 -10.721 -5.997 -9.313 190 H LEU 25 HN LEU 25 -9.674 -5.357 -6.510 191 HA LEU 25 HA LEU 25 -12.477 -5.849 -5.566 192 1HB LEU 25 HB2 LEU 25 -10.206 -4.464 -4.117 193 2HB LEU 25 HB1 LEU 25 -11.838 -4.664 -3.494 194 HG LEU 25 HG LEU 25 -10.348 -7.104 -4.422 195 1HD1 LEU 25 HD11 LEU 25 -9.978 -5.753 -1.725 196 2HD1 LEU 25 HD13 LEU 25 -9.351 -7.338 -2.168 197 3HD1 LEU 25 HD12 LEU 25 -8.743 -5.894 -2.972 198 1HD2 LEU 25 HD22 LEU 25 -12.314 -6.537 -2.174 199 2HD2 LEU 25 HD21 LEU 25 -12.715 -7.266 -3.724 200 3HD2 LEU 25 HD23 LEU 25 -11.678 -8.123 -2.590 201 H ASP 26 HN ASP 26 -13.652 -3.845 -4.960 202 HA ASP 26 HA ASP 26 -13.227 -1.806 -7.053 203 1HB ASP 26 HB2 ASP 26 -15.497 -2.920 -6.117 204 2HB ASP 26 HB1 ASP 26 -15.421 -1.505 -5.071 205 H ALA 27 HN ALA 27 -11.902 -0.164 -6.612 206 HA ALA 27 HA ALA 27 -11.222 0.599 -3.891 207 1HB ALA 27 HB3 ALA 27 -10.523 1.613 -6.629 208 2HB ALA 27 HB2 ALA 27 -10.116 2.574 -5.210 209 3HB ALA 27 HB1 ALA 27 -9.463 0.948 -5.390 210 H SER 28 HN SER 28 -13.818 1.294 -5.887 211 HA SER 28 HA SER 28 -14.247 4.052 -5.003 212 1HB SER 28 HB2 SER 28 -15.685 4.066 -6.757 213 2HB SER 28 HB1 SER 28 -15.318 2.351 -7.031 214 HG SER 28 HG1 SER 28 -17.027 1.783 -5.898 215 H ALA 29 HN ALA 29 -14.868 0.936 -3.771 216 HA ALA 29 HA ALA 29 -17.072 1.882 -2.027 217 1HB ALA 29 HB2 ALA 29 -16.728 -0.504 -3.235 218 2HB ALA 29 HB1 ALA 29 -15.936 -0.845 -1.699 219 3HB ALA 29 HB3 ALA 29 -17.618 -0.326 -1.725 220 H ILE 30 HN ILE 30 -13.724 1.730 -2.005 221 HA ILE 30 HA ILE 30 -13.487 1.290 0.904 222 HB ILE 30 HB ILE 30 -11.332 2.086 -1.072 223 1HG1 ILE 30 HG12 ILE 30 -12.324 0.026 -1.875 224 2HG1 ILE 30 HG11 ILE 30 -10.802 -0.387 -1.103 225 1HG2 ILE 30 HG21 ILE 30 -11.385 1.575 1.799 226 2HG2 ILE 30 HG23 ILE 30 -10.284 0.474 0.982 227 3HG2 ILE 30 HG22 ILE 30 -10.080 2.212 0.808 228 1HD1 ILE 30 HD1 ILE 30 -12.286 -0.719 1.047 229 2HD1 ILE 30 HD3 ILE 30 -13.611 -0.830 -0.103 230 3HD1 ILE 30 HD2 ILE 30 -12.277 -1.973 -0.185 231 H LYS 31 HN LYS 31 -12.680 2.870 2.349 232 HA LYS 31 HA LYS 31 -13.591 5.574 1.740 233 1HB LYS 31 HB2 LYS 31 -13.688 4.354 4.013 234 2HB LYS 31 HB1 LYS 31 -11.985 4.773 4.163 235 1HG LYS 31 HG2 LYS 31 -12.528 7.159 3.872 236 2HG LYS 31 HG1 LYS 31 -14.229 6.760 3.661 237 1HD LYS 31 HD2 LYS 31 -12.868 5.737 6.118 238 2HD LYS 31 HD1 LYS 31 -13.241 7.455 6.052 239 1HE LYS 31 HE2 LYS 31 -15.595 6.963 5.595 240 2HE LYS 31 HE1 LYS 31 -15.250 5.240 5.531 241 1HZ LYS 31 HZ2 LYS 31 -14.243 6.054 7.934 242 2HZ LYS 31 HZ1 LYS 31 -15.703 6.910 7.791 243 3HZ LYS 31 HZ3 LYS 31 -15.697 5.215 7.682 244 H GLY 32 HN GLY 32 -11.685 5.041 -0.093 245 1HA GLY 32 HA2 GLY 32 -8.997 5.601 0.521 246 2HA GLY 32 HA1 GLY 32 -9.755 6.012 -1.016 247 H THR 33 HN THR 33 -8.456 7.221 1.876 248 HA THR 33 HA THR 33 -9.734 9.879 1.537 249 HB THR 33 HB THR 33 -8.136 10.271 3.669 250 HG1 THR 33 HG1 THR 33 -7.135 8.246 3.372 251 1HG2 THR 33 HG21 THR 33 -10.661 8.576 3.595 252 2HG2 THR 33 HG23 THR 33 -9.915 9.116 5.097 253 3HG2 THR 33 HG22 THR 33 -10.558 10.296 3.958 254 H GLY 34 HN GLY 34 -6.403 9.008 2.390 255 1HA GLY 34 HA2 GLY 34 -4.390 10.038 1.716 256 2HA GLY 34 HA1 GLY 34 -5.034 9.763 0.100 257 H VAL 35 HN VAL 35 -3.895 11.756 -0.452 258 HA VAL 35 HA VAL 35 -5.035 14.253 0.653 259 HB VAL 35 HB VAL 35 -3.072 14.240 -1.602 260 1HG1 VAL 35 HG11 VAL 35 -4.125 16.247 -0.227 261 2HG1 VAL 35 HG13 VAL 35 -2.899 15.805 0.957 262 3HG1 VAL 35 HG12 VAL 35 -2.422 16.281 -0.670 263 1HG2 VAL 35 HG21 VAL 35 -2.508 13.391 1.255 264 2HG2 VAL 35 HG23 VAL 35 -2.151 12.491 -0.216 265 3HG2 VAL 35 HG22 VAL 35 -1.255 13.960 0.157 266 H GLY 36 HN GLY 36 -6.911 14.909 -0.199 267 1HA GLY 36 HA2 GLY 36 -8.210 15.874 -1.968 268 2HA GLY 36 HA1 GLY 36 -7.124 15.130 -3.138 269 H GLY 37 HN GLY 37 -8.050 12.978 -0.713 270 1HA GLY 37 HA2 GLY 37 -9.858 11.410 -0.598 271 2HA GLY 37 HA1 GLY 37 -10.492 12.071 -2.102 272 NH1 ARG 38 NH1 ARG 38 -2.457 6.939 -6.603 273 NH2 ARG 38 NH2 ARG 38 -1.007 8.522 -5.820 274 H ARG 38 HN ARG 38 -7.146 11.140 -1.703 275 HA ARG 38 HA ARG 38 -7.406 9.264 -3.945 276 1HB ARG 38 HB2 ARG 38 -5.369 10.881 -3.023 277 2HB ARG 38 HB1 ARG 38 -4.852 9.279 -2.504 278 1HG ARG 38 HG2 ARG 38 -5.398 8.489 -4.881 279 2HG ARG 38 HG1 ARG 38 -5.525 10.191 -5.313 280 1HD ARG 38 HD2 ARG 38 -3.277 10.106 -5.650 281 2HD ARG 38 HD1 ARG 38 -3.138 10.085 -3.893 282 HE ARG 38 HE ARG 38 -3.256 7.520 -4.148 283 1HH1 ARG 38 HH11 ARG 38 -3.336 6.468 -6.523 284 2HH1 ARG 38 HH12 ARG 38 -1.820 6.688 -7.332 285 1HH2 ARG 38 HH21 ARG 38 -0.799 9.238 -5.155 286 2HH2 ARG 38 HH22 ARG 38 -0.346 8.298 -6.537 287 H LEU 39 HN LEU 39 -6.552 7.051 -3.799 288 HA LEU 39 HA LEU 39 -7.429 5.796 -1.260 289 1HB LEU 39 HB2 LEU 39 -8.431 4.831 -3.220 290 2HB LEU 39 HB1 LEU 39 -6.874 4.697 -4.025 291 HG LEU 39 HG LEU 39 -6.145 2.966 -2.498 292 1HD1 LEU 39 HD11 LEU 39 -8.609 3.790 -0.952 293 2HD1 LEU 39 HD13 LEU 39 -7.870 2.211 -0.709 294 3HD1 LEU 39 HD12 LEU 39 -6.949 3.675 -0.376 295 1HD2 LEU 39 HD22 LEU 39 -7.784 2.355 -4.336 296 2HD2 LEU 39 HD21 LEU 39 -7.756 1.232 -2.980 297 3HD2 LEU 39 HD23 LEU 39 -9.059 2.407 -3.122 298 H THR 40 HN THR 40 -5.874 5.543 0.222 299 HA THR 40 HA THR 40 -3.074 5.127 -0.654 300 HB THR 40 HB THR 40 -2.710 5.291 1.941 301 HG1 THR 40 HG1 THR 40 -5.385 6.189 1.531 302 1HG2 THR 40 HG21 THR 40 -3.991 7.595 0.414 303 2HG2 THR 40 HG23 THR 40 -3.105 7.762 1.926 304 3HG2 THR 40 HG22 THR 40 -2.266 7.245 0.468 305 NH1 ARG 41 NH1 ARG 41 0.451 -3.169 3.486 306 NH2 ARG 41 NH2 ARG 41 2.092 -3.744 2.003 307 H ARG 41 HN ARG 41 -2.082 3.652 1.448 308 HA ARG 41 HA ARG 41 -3.176 0.976 0.794 309 1HB ARG 41 HB2 ARG 41 -0.687 1.563 0.681 310 2HB ARG 41 HB1 ARG 41 -0.717 1.578 2.441 311 1HG ARG 41 HG2 ARG 41 -1.769 -0.757 2.299 312 2HG ARG 41 HG1 ARG 41 -1.329 -0.744 0.595 313 1HD ARG 41 HD2 ARG 41 1.052 -0.095 1.451 314 2HD ARG 41 HD1 ARG 41 0.484 -0.695 3.007 315 HE ARG 41 HE ARG 41 0.404 -2.413 0.559 316 1HH1 ARG 41 HH11 ARG 41 -0.345 -2.606 3.706 317 2HH1 ARG 41 HH12 ARG 41 0.790 -3.837 4.149 318 1HH2 ARG 41 HH21 ARG 41 2.524 -3.612 1.112 319 2HH2 ARG 41 HH22 ARG 41 2.457 -4.421 2.642 320 H GLU 42 HN GLU 42 -2.969 3.232 3.410 321 HA GLU 42 HA GLU 42 -3.590 1.284 5.496 322 1HB GLU 42 HB2 GLU 42 -2.570 3.838 5.494 323 2HB GLU 42 HB1 GLU 42 -4.219 4.102 6.050 324 1HG GLU 42 HG2 GLU 42 -2.922 3.643 8.019 325 2HG GLU 42 HG1 GLU 42 -3.835 2.173 7.688 326 H ASP 43 HN ASP 43 -5.383 1.462 3.156 327 HA ASP 43 HA ASP 43 -7.929 1.998 4.639 328 1HB ASP 43 HB2 ASP 43 -7.560 2.490 1.680 329 2HB ASP 43 HB1 ASP 43 -8.913 2.980 2.694 330 H VAL 44 HN VAL 44 -6.699 0.493 1.654 331 HA VAL 44 HA VAL 44 -8.804 -1.378 1.340 332 HB VAL 44 HB VAL 44 -5.916 -1.909 0.616 333 1HG1 VAL 44 HG11 VAL 44 -8.239 -3.399 0.272 334 2HG1 VAL 44 HG13 VAL 44 -8.074 -2.554 -1.266 335 3HG1 VAL 44 HG12 VAL 44 -6.765 -3.574 -0.677 336 1HG2 VAL 44 HG22 VAL 44 -7.993 -0.158 -0.740 337 2HG2 VAL 44 HG21 VAL 44 -6.413 0.341 -0.142 338 3HG2 VAL 44 HG23 VAL 44 -6.529 -0.725 -1.538 339 H GLU 45 HN GLU 45 -5.944 -1.455 3.358 340 HA GLU 45 HA GLU 45 -5.723 -4.141 4.039 341 1HB GLU 45 HB2 GLU 45 -4.260 -2.421 4.985 342 2HB GLU 45 HB1 GLU 45 -5.602 -1.769 5.919 343 1HG GLU 45 HG2 GLU 45 -5.435 -3.401 7.498 344 2HG GLU 45 HG1 GLU 45 -5.218 -4.665 6.290 345 H LYS 46 HN LYS 46 -7.959 -1.788 5.482 346 HA LYS 46 HA LYS 46 -9.287 -3.828 7.086 347 1HB LYS 46 HB2 LYS 46 -9.872 -0.934 6.467 348 2HB LYS 46 HB1 LYS 46 -10.990 -1.921 7.400 349 1HG LYS 46 HG2 LYS 46 -8.145 -2.077 8.232 350 2HG LYS 46 HG1 LYS 46 -8.936 -0.531 8.519 351 1HD LYS 46 HD2 LYS 46 -10.755 -1.664 9.729 352 2HD LYS 46 HD1 LYS 46 -10.021 -3.229 9.397 353 1HE LYS 46 HE2 LYS 46 -8.728 -3.003 11.230 354 2HE LYS 46 HE1 LYS 46 -8.001 -1.561 10.532 355 1HZ LYS 46 HZ1 LYS 46 -10.531 -1.612 12.079 356 2HZ LYS 46 HZ3 LYS 46 -9.019 -1.141 12.691 357 3HZ LYS 46 HZ2 LYS 46 -9.759 -0.232 11.461 358 H HIS 47 HN HIS 47 -9.234 -4.650 4.438 359 HA HIS 47 HA HIS 47 -12.144 -4.771 3.877 360 1HB HIS 47 HB2 HIS 47 -10.819 -2.947 2.491 361 2HB HIS 47 HB1 HIS 47 -10.311 -4.344 1.547 362 HD1 HIS 47 HD1 HIS 47 -13.543 -3.002 2.813 363 HD2 HIS 47 HD2 HIS 47 -12.098 -5.022 -0.396 364 HE1 HIS 47 HE1 HIS 47 -15.446 -3.257 1.328 365 H LEU 48 HN LEU 48 -8.957 -5.825 2.684 366 HA LEU 48 HA LEU 48 -9.715 -8.191 1.399 367 1HB LEU 48 HB2 LEU 48 -7.257 -7.308 2.840 368 2HB LEU 48 HB1 LEU 48 -7.392 -9.015 2.432 369 HG LEU 48 HG LEU 48 -8.024 -6.952 0.337 370 1HD1 LEU 48 HD13 LEU 48 -5.281 -7.824 1.282 371 2HD1 LEU 48 HD12 LEU 48 -5.560 -7.189 -0.337 372 3HD1 LEU 48 HD11 LEU 48 -5.875 -6.180 1.071 373 1HD2 LEU 48 HD23 LEU 48 -8.210 -9.631 0.314 374 2HD2 LEU 48 HD22 LEU 48 -7.737 -8.727 -1.121 375 3HD2 LEU 48 HD21 LEU 48 -6.509 -9.489 -0.116 376 H ALA 49 HN ALA 49 -9.793 -10.389 2.072 377 HA ALA 49 HA ALA 49 -10.739 -10.701 4.885 378 1HB ALA 49 HB1 ALA 49 -11.257 -12.219 2.337 379 2HB ALA 49 HB3 ALA 49 -11.597 -12.945 3.907 380 3HB ALA 49 HB2 ALA 49 -12.420 -11.465 3.423 381 H LYS 50 HN LYS 50 -8.962 -11.161 6.099 382 HA LYS 50 HA LYS 50 -6.643 -12.542 5.317 383 1HB LYS 50 HB2 LYS 50 -7.281 -11.339 7.568 384 2HB LYS 50 HB1 LYS 50 -7.756 -12.957 8.071 385 1HG LYS 50 HG2 LYS 50 -5.523 -13.029 8.677 386 2HG LYS 50 HG1 LYS 50 -5.376 -13.578 7.011 387 1HD LYS 50 HD2 LYS 50 -4.952 -11.233 6.295 388 2HD LYS 50 HD1 LYS 50 -5.050 -10.715 7.975 389 1HE LYS 50 HE2 LYS 50 -3.242 -12.941 7.810 390 2HE LYS 50 HE1 LYS 50 -2.780 -11.758 6.593 391 1HZ LYS 50 HZ3 LYS 50 -3.280 -11.108 9.442 392 2HZ LYS 50 HZ2 LYS 50 -1.742 -11.393 8.780 393 3HZ LYS 50 HZ1 LYS 50 -2.663 -10.068 8.250 394 H ALA 51 HN ALA 51 -6.125 -14.643 5.005 395 HA ALA 51 HA ALA 51 -7.986 -16.751 5.943 396 1HB ALA 51 HB1 ALA 51 -8.280 -15.822 3.403 397 2HB ALA 51 HB3 ALA 51 -7.088 -17.092 3.144 398 3HB ALA 51 HB2 ALA 51 -8.641 -17.478 3.881 Raw file had 398 H/Q atoms Start of MODEL 10 1 OH TYR 1 OH TYR 1 31.763 -2.854 -5.534 2 1H TYR 1 HT3 TYR 1 29.493 1.843 -0.860 3 2H TYR 1 HT2 TYR 1 29.982 0.401 -1.614 4 3H TYR 1 HT1 TYR 1 29.900 1.843 -2.509 5 HA TYR 1 HA TYR 1 27.815 1.436 -3.049 6 1HB TYR 1 HB2 TYR 1 27.886 -0.946 -1.180 7 2HB TYR 1 HB1 TYR 1 26.833 -0.716 -2.575 8 HD1 TYR 1 HD1 TYR 1 30.279 -1.444 -1.496 9 HD2 TYR 1 HD2 TYR 1 27.699 -0.979 -4.845 10 HE1 TYR 1 HE1 TYR 1 31.981 -2.451 -2.946 11 HE2 TYR 1 HE2 TYR 1 29.401 -1.986 -6.295 12 HH TYR 1 HH TYR 1 32.342 -2.153 -5.842 13 H ALA 2 HN ALA 2 26.607 3.068 -2.261 14 HA ALA 2 HA ALA 2 26.017 3.323 0.585 15 1HB ALA 2 HB3 ALA 2 25.054 4.799 -1.871 16 2HB ALA 2 HB2 ALA 2 24.491 5.185 -0.249 17 3HB ALA 2 HB1 ALA 2 26.195 5.364 -0.653 18 H SER 3 HN SER 3 25.051 0.998 -1.230 19 HA SER 3 HA SER 3 22.126 1.226 -0.821 20 1HB SER 3 HB2 SER 3 22.052 -0.949 -2.060 21 2HB SER 3 HB1 SER 3 22.946 0.287 -2.965 22 HG SER 3 HG1 SER 3 24.858 -0.534 -2.152 23 H LEU 4 HN LEU 4 23.566 1.190 1.555 24 HA LEU 4 HA LEU 4 23.500 -1.572 2.589 25 1HB LEU 4 HB2 LEU 4 24.449 1.074 3.602 26 2HB LEU 4 HB1 LEU 4 24.047 -0.170 4.780 27 HG LEU 4 HG LEU 4 25.756 -0.906 2.423 28 1HD1 LEU 4 HD12 LEU 4 26.521 0.817 4.760 29 2HD1 LEU 4 HD11 LEU 4 27.685 -0.363 4.167 30 3HD1 LEU 4 HD13 LEU 4 27.081 0.894 3.092 31 1HD2 LEU 4 HD23 LEU 4 24.751 -2.397 4.395 32 2HD2 LEU 4 HD22 LEU 4 26.368 -2.701 3.769 33 3HD2 LEU 4 HD21 LEU 4 26.159 -1.788 5.260 34 H GLU 5 HN GLU 5 21.742 1.460 2.952 35 HA GLU 5 HA GLU 5 19.503 -0.074 4.181 36 1HB GLU 5 HB2 GLU 5 21.036 1.231 5.864 37 2HB GLU 5 HB1 GLU 5 20.187 2.645 5.248 38 1HG GLU 5 HG2 GLU 5 18.058 1.057 5.658 39 2HG GLU 5 HG1 GLU 5 19.138 0.360 6.863 40 H GLU 6 HN GLU 6 20.468 1.766 1.720 41 HA GLU 6 HA GLU 6 18.107 3.540 1.594 42 1HB GLU 6 HB2 GLU 6 20.410 4.263 0.832 43 2HB GLU 6 HB1 GLU 6 20.246 3.129 -0.504 44 1HG GLU 6 HG2 GLU 6 19.202 4.810 -1.619 45 2HG GLU 6 HG1 GLU 6 17.837 4.534 -0.540 46 H GLN 7 HN GLN 7 16.620 1.672 1.569 47 HA GLN 7 HA GLN 7 15.917 0.990 -1.186 48 1HB GLN 7 HB2 GLN 7 15.862 -1.542 -0.427 49 2HB GLN 7 HB1 GLN 7 17.342 -0.835 -1.064 50 1HG GLN 7 HG2 GLN 7 18.317 -0.636 1.067 51 2HG GLN 7 HG1 GLN 7 16.760 -0.687 1.889 52 1HE2 GLN 7 HE22 GLN 7 16.952 -4.151 2.371 53 2HE2 GLN 7 HE21 GLN 7 16.328 -2.651 2.864 54 H ASN 8 HN ASN 8 13.755 0.804 -1.346 55 HA ASN 8 HA ASN 8 11.516 0.932 -0.608 56 1HB ASN 8 HB2 ASN 8 12.550 -1.318 1.140 57 2HB ASN 8 HB1 ASN 8 10.855 -0.997 0.786 58 1HD2 ASN 8 HD22 ASN 8 12.582 -3.445 -1.668 59 2HD2 ASN 8 HD21 ASN 8 12.803 -3.292 0.007 60 H ASN 9 HN ASN 9 11.774 3.026 0.380 61 HA ASN 9 HA ASN 9 10.913 3.112 3.109 62 1HB ASN 9 HB2 ASN 9 13.025 4.294 3.982 63 2HB ASN 9 HB1 ASN 9 13.117 2.546 3.795 64 1HD2 ASN 9 HD22 ASN 9 16.068 3.133 1.936 65 2HD2 ASN 9 HD21 ASN 9 15.396 2.481 3.352 66 H ASP 10 HN ASP 10 10.349 4.286 0.498 67 HA ASP 10 HA ASP 10 10.298 7.122 1.369 68 1HB ASP 10 HB2 ASP 10 10.979 7.824 -0.966 69 2HB ASP 10 HB1 ASP 10 12.266 7.075 -0.022 70 H ALA 11 HN ALA 11 8.581 4.572 0.493 71 HA ALA 11 HA ALA 11 6.249 6.104 -0.232 72 1HB ALA 11 HB1 ALA 11 7.724 5.980 -2.389 73 2HB ALA 11 HB3 ALA 11 7.160 4.314 -2.468 74 3HB ALA 11 HB2 ALA 11 6.002 5.639 -2.516 75 H LEU 12 HN LEU 12 4.445 4.543 -0.992 76 HA LEU 12 HA LEU 12 4.257 2.427 0.947 77 1HB LEU 12 HB2 LEU 12 2.580 3.111 -1.476 78 2HB LEU 12 HB1 LEU 12 2.161 1.834 -0.340 79 HG LEU 12 HG LEU 12 2.845 4.468 0.862 80 1HD1 LEU 12 HD12 LEU 12 0.365 3.974 -0.811 81 2HD1 LEU 12 HD11 LEU 12 0.441 5.217 0.434 82 3HD1 LEU 12 HD13 LEU 12 1.513 5.301 -0.960 83 1HD2 LEU 12 HD22 LEU 12 1.988 2.248 1.962 84 2HD2 LEU 12 HD21 LEU 12 1.297 3.776 2.497 85 3HD2 LEU 12 HD23 LEU 12 0.414 2.761 1.365 86 H SER 13 HN SER 13 3.106 0.309 -0.481 87 HA SER 13 HA SER 13 5.497 -1.057 -1.340 88 1HB SER 13 HB2 SER 13 2.817 -1.783 -0.595 89 2HB SER 13 HB1 SER 13 3.259 -2.602 -2.106 90 HG SER 13 HG1 SER 13 4.062 -3.277 0.245 91 HA PRO 14 HA PRO 14 5.291 -0.032 -5.686 92 1HB PRO 14 HB2 PRO 14 6.301 -2.496 -6.666 93 2HB PRO 14 HB1 PRO 14 7.217 -1.018 -6.361 94 1HG PRO 14 HG2 PRO 14 7.190 -3.504 -4.799 95 2HG PRO 14 HG1 PRO 14 8.278 -2.122 -4.647 96 1HD PRO 14 HD1 PRO 14 6.162 -2.826 -2.865 97 2HD PRO 14 HD2 PRO 14 7.128 -1.337 -2.847 98 H ALA 15 HN ALA 15 4.336 -3.322 -4.776 99 HA ALA 15 HA ALA 15 2.667 -3.808 -7.061 100 1HB ALA 15 HB3 ALA 15 3.335 -5.144 -4.573 101 2HB ALA 15 HB2 ALA 15 1.622 -5.317 -4.946 102 3HB ALA 15 HB1 ALA 15 2.835 -5.842 -6.111 103 H ILE 16 HN ILE 16 2.264 -1.669 -4.522 104 HA ILE 16 HA ILE 16 -0.400 -1.791 -3.743 105 HB ILE 16 HB ILE 16 1.193 -0.042 -2.998 106 1HG1 ILE 16 HG12 ILE 16 -1.338 1.099 -4.234 107 2HG1 ILE 16 HG11 ILE 16 -1.283 0.221 -2.710 108 1HG2 ILE 16 HG23 ILE 16 1.949 0.356 -5.453 109 2HG2 ILE 16 HG22 ILE 16 0.559 1.431 -5.554 110 3HG2 ILE 16 HG21 ILE 16 1.839 1.754 -4.389 111 1HD1 ILE 16 HD3 ILE 16 0.478 1.937 -1.964 112 2HD1 ILE 16 HD2 ILE 16 0.002 2.880 -3.371 113 3HD1 ILE 16 HD1 ILE 16 -1.173 2.529 -2.107 114 NH1 ARG 17 NH2 ARG 17 2.131 2.593 -12.527 115 NH2 ARG 17 NH1 ARG 17 0.649 0.959 -13.121 116 H ARG 17 HN ARG 17 0.853 -1.132 -6.895 117 HA ARG 17 HA ARG 17 -1.688 -0.042 -7.901 118 1HB ARG 17 HB2 ARG 17 0.800 -0.913 -9.396 119 2HB ARG 17 HB1 ARG 17 -0.546 -0.008 -10.080 120 1HG ARG 17 HG2 ARG 17 -0.060 1.638 -8.064 121 2HG ARG 17 HG1 ARG 17 1.532 0.890 -8.106 122 1HD ARG 17 HD2 ARG 17 0.176 2.573 -10.189 123 2HD ARG 17 HD1 ARG 17 1.848 2.623 -9.633 124 HE ARG 17 HE ARG 17 1.702 0.164 -10.844 125 1HH1 ARG 17 HH21 ARG 17 2.696 3.021 -11.822 126 2HH1 ARG 17 HH22 ARG 17 2.127 2.962 -13.456 127 1HH2 ARG 17 HH11 ARG 17 0.103 0.163 -12.862 128 2HH2 ARG 17 HH12 ARG 17 0.619 1.300 -14.061 129 NH1 ARG 18 NH2 ARG 18 3.575 -6.650 -12.750 130 NH2 ARG 18 NH1 ARG 18 4.284 -7.420 -10.719 131 H ARG 18 HN ARG 18 0.265 -2.947 -8.562 132 HA ARG 18 HA ARG 18 -1.921 -4.229 -10.000 133 1HB ARG 18 HB2 ARG 18 0.587 -5.517 -8.901 134 2HB ARG 18 HB1 ARG 18 -0.429 -6.116 -10.206 135 1HG ARG 18 HG2 ARG 18 0.093 -3.764 -11.292 136 2HG ARG 18 HG1 ARG 18 1.477 -3.792 -10.205 137 1HD ARG 18 HD2 ARG 18 0.773 -5.943 -12.235 138 2HD ARG 18 HD1 ARG 18 2.089 -4.780 -12.380 139 HE ARG 18 HE ARG 18 2.167 -6.445 -9.954 140 1HH1 ARG 18 HH21 ARG 18 2.895 -6.153 -13.287 141 2HH1 ARG 18 HH22 ARG 18 4.374 -7.049 -13.201 142 1HH2 ARG 18 HH11 ARG 18 4.135 -7.499 -9.732 143 2HH2 ARG 18 HH12 ARG 18 5.094 -7.832 -11.136 144 H LEU 19 HN LEU 19 -1.820 -3.475 -6.927 145 HA LEU 19 HA LEU 19 -2.343 -6.024 -5.623 146 1HB LEU 19 HB2 LEU 19 -1.509 -3.838 -4.539 147 2HB LEU 19 HB1 LEU 19 -3.191 -3.323 -4.584 148 HG LEU 19 HG LEU 19 -3.556 -5.763 -3.521 149 1HD1 LEU 19 HD12 LEU 19 -1.054 -6.181 -3.647 150 2HD1 LEU 19 HD11 LEU 19 -0.850 -4.911 -2.444 151 3HD1 LEU 19 HD13 LEU 19 -1.743 -6.373 -2.039 152 1HD2 LEU 19 HD21 LEU 19 -2.670 -3.250 -2.065 153 2HD2 LEU 19 HD23 LEU 19 -4.321 -3.705 -2.475 154 3HD2 LEU 19 HD22 LEU 19 -3.427 -4.628 -1.271 155 H LEU 20 HN LEU 20 -4.352 -3.312 -6.715 156 HA LEU 20 HA LEU 20 -6.866 -4.297 -5.888 157 1HB LEU 20 HB2 LEU 20 -6.143 -2.690 -8.352 158 2HB LEU 20 HB1 LEU 20 -7.788 -2.926 -7.772 159 HG LEU 20 HG LEU 20 -5.763 -1.954 -5.799 160 1HD1 LEU 20 HD12 LEU 20 -6.840 -0.371 -8.138 161 2HD1 LEU 20 HD11 LEU 20 -6.415 0.424 -6.625 162 3HD1 LEU 20 HD13 LEU 20 -5.187 -0.447 -7.538 163 1HD2 LEU 20 HD22 LEU 20 -8.169 -2.443 -5.249 164 2HD2 LEU 20 HD21 LEU 20 -7.715 -0.771 -4.933 165 3HD2 LEU 20 HD23 LEU 20 -8.642 -1.174 -6.374 166 H ALA 21 HN ALA 21 -4.887 -5.145 -8.646 167 HA ALA 21 HA ALA 21 -7.000 -6.844 -9.799 168 1HB ALA 21 HB1 ALA 21 -4.112 -6.374 -10.582 169 2HB ALA 21 HB3 ALA 21 -5.219 -7.411 -11.476 170 3HB ALA 21 HB2 ALA 21 -5.538 -5.684 -11.351 171 H GLU 22 HN GLU 22 -4.542 -7.107 -7.485 172 HA GLU 22 HA GLU 22 -3.955 -9.936 -7.874 173 1HB GLU 22 HB2 GLU 22 -2.404 -8.294 -6.756 174 2HB GLU 22 HB1 GLU 22 -3.515 -8.261 -5.392 175 1HG GLU 22 HG2 GLU 22 -3.213 -10.646 -5.016 176 2HG GLU 22 HG1 GLU 22 -2.256 -10.798 -6.486 177 H HIS 23 HN HIS 23 -6.464 -8.146 -6.418 178 HA HIS 23 HA HIS 23 -7.565 -10.659 -5.236 179 1HB HIS 23 HB2 HIS 23 -7.830 -7.952 -3.916 180 2HB HIS 23 HB1 HIS 23 -8.258 -9.522 -3.245 181 HD1 HIS 23 HD1 HIS 23 -5.891 -11.104 -3.475 182 HD2 HIS 23 HD2 HIS 23 -5.494 -7.122 -2.797 183 HE1 HIS 23 HE1 HIS 23 -3.669 -10.850 -2.532 184 H ASN 24 HN ASN 24 -7.941 -8.458 -7.533 185 HA ASN 24 HA ASN 24 -9.783 -7.561 -8.698 186 1HB ASN 24 HB2 ASN 24 -11.245 -9.939 -7.535 187 2HB ASN 24 HB1 ASN 24 -11.564 -9.124 -9.064 188 1HD2 ASN 24 HD22 ASN 24 -9.010 -12.165 -9.057 189 2HD2 ASN 24 HD21 ASN 24 -10.156 -11.865 -7.842 190 H LEU 25 HN LEU 25 -9.776 -5.799 -7.054 191 HA LEU 25 HA LEU 25 -12.393 -5.759 -5.612 192 1HB LEU 25 HB2 LEU 25 -9.728 -4.792 -4.547 193 2HB LEU 25 HB1 LEU 25 -11.273 -4.500 -3.763 194 HG LEU 25 HG LEU 25 -10.165 -7.260 -4.410 195 1HD1 LEU 25 HD12 LEU 25 -8.837 -6.072 -2.675 196 2HD1 LEU 25 HD11 LEU 25 -10.313 -5.781 -1.760 197 3HD1 LEU 25 HD13 LEU 25 -9.730 -7.427 -1.990 198 1HD2 LEU 25 HD21 LEU 25 -12.740 -6.234 -3.341 199 2HD2 LEU 25 HD23 LEU 25 -12.388 -7.756 -4.148 200 3HD2 LEU 25 HD22 LEU 25 -12.036 -7.567 -2.435 201 H ASP 26 HN ASP 26 -13.461 -3.806 -5.637 202 HA ASP 26 HA ASP 26 -12.417 -1.835 -7.586 203 1HB ASP 26 HB2 ASP 26 -14.831 -0.856 -7.014 204 2HB ASP 26 HB1 ASP 26 -14.632 -2.208 -8.126 205 H ALA 27 HN ALA 27 -11.165 -0.283 -6.766 206 HA ALA 27 HA ALA 27 -10.999 0.473 -4.040 207 1HB ALA 27 HB1 ALA 27 -10.077 1.585 -6.624 208 2HB ALA 27 HB3 ALA 27 -10.192 2.740 -5.300 209 3HB ALA 27 HB2 ALA 27 -9.179 1.309 -5.135 210 H SER 28 HN SER 28 -13.376 1.191 -6.374 211 HA SER 28 HA SER 28 -14.265 3.740 -5.389 212 1HB SER 28 HB2 SER 28 -15.710 1.550 -6.914 213 2HB SER 28 HB1 SER 28 -16.409 3.147 -6.584 214 HG SER 28 HG1 SER 28 -13.922 3.519 -7.376 215 H ALA 29 HN ALA 29 -14.489 0.581 -4.135 216 HA ALA 29 HA ALA 29 -16.854 1.209 -2.467 217 1HB ALA 29 HB3 ALA 29 -15.142 -1.285 -2.641 218 2HB ALA 29 HB2 ALA 29 -16.609 -1.130 -1.678 219 3HB ALA 29 HB1 ALA 29 -16.695 -1.039 -3.434 220 H ILE 30 HN ILE 30 -13.464 1.402 -2.320 221 HA ILE 30 HA ILE 30 -13.410 1.279 0.640 222 HB ILE 30 HB ILE 30 -11.140 1.808 -1.298 223 1HG1 ILE 30 HG12 ILE 30 -12.102 -0.374 -1.790 224 2HG1 ILE 30 HG11 ILE 30 -10.588 -0.618 -0.934 225 1HG2 ILE 30 HG23 ILE 30 -11.358 1.539 1.655 226 2HG2 ILE 30 HG22 ILE 30 -10.028 0.660 0.914 227 3HG2 ILE 30 HG21 ILE 30 -10.165 2.400 0.690 228 1HD1 ILE 30 HD1 ILE 30 -12.129 -0.636 1.213 229 2HD1 ILE 30 HD3 ILE 30 -13.407 -0.994 0.059 230 3HD1 ILE 30 HD2 ILE 30 -12.027 -2.075 0.209 231 H LYS 31 HN LYS 31 -13.184 3.042 1.929 232 HA LYS 31 HA LYS 31 -13.577 5.673 0.667 233 1HB LYS 31 HB2 LYS 31 -13.372 4.906 3.591 234 2HB LYS 31 HB1 LYS 31 -13.879 6.475 2.974 235 1HG LYS 31 HG2 LYS 31 -15.764 5.366 1.775 236 2HG LYS 31 HG1 LYS 31 -15.275 3.823 2.469 237 1HD LYS 31 HD2 LYS 31 -15.393 5.457 4.694 238 2HD LYS 31 HD1 LYS 31 -16.728 6.058 3.718 239 1HE LYS 31 HE2 LYS 31 -16.264 3.164 4.511 240 2HE LYS 31 HE1 LYS 31 -17.502 4.228 5.166 241 1HZ LYS 31 HZ3 LYS 31 -18.180 4.470 2.704 242 2HZ LYS 31 HZ2 LYS 31 -17.319 3.021 2.494 243 3HZ LYS 31 HZ1 LYS 31 -18.638 3.077 3.562 244 H GLY 32 HN GLY 32 -11.642 6.257 -0.275 245 1HA GLY 32 HA2 GLY 32 -9.088 5.947 1.049 246 2HA GLY 32 HA1 GLY 32 -9.383 6.912 -0.393 247 H THR 33 HN THR 33 -9.423 6.905 3.108 248 HA THR 33 HA THR 33 -9.757 9.874 3.115 249 HB THR 33 HB THR 33 -10.027 9.424 5.677 250 HG1 THR 33 HG1 THR 33 -10.570 6.847 4.648 251 1HG2 THR 33 HG23 THR 33 -11.887 8.873 3.456 252 2HG2 THR 33 HG22 THR 33 -12.266 7.958 4.911 253 3HG2 THR 33 HG21 THR 33 -12.195 9.717 4.971 254 H GLY 34 HN GLY 34 -7.284 8.599 2.310 255 1HA GLY 34 HA2 GLY 34 -5.420 8.755 4.544 256 2HA GLY 34 HA1 GLY 34 -4.981 8.581 2.846 257 H VAL 35 HN VAL 35 -3.311 10.178 3.804 258 HA VAL 35 HA VAL 35 -3.981 12.860 4.424 259 HB VAL 35 HB VAL 35 -1.533 11.835 2.960 260 1HG1 VAL 35 HG11 VAL 35 -2.154 14.418 4.422 261 2HG1 VAL 35 HG13 VAL 35 -0.513 13.901 4.050 262 3HG1 VAL 35 HG12 VAL 35 -1.650 14.233 2.745 263 1HG2 VAL 35 HG23 VAL 35 -2.456 11.226 5.529 264 2HG2 VAL 35 HG22 VAL 35 -0.800 11.049 4.958 265 3HG2 VAL 35 HG21 VAL 35 -1.290 12.519 5.792 266 H GLY 36 HN GLY 36 -4.963 14.362 3.233 267 1HA GLY 36 HA2 GLY 36 -5.257 15.753 1.306 268 2HA GLY 36 HA1 GLY 36 -4.352 14.580 0.353 269 H GLY 37 HN GLY 37 -6.253 12.572 1.858 270 1HA GLY 37 HA2 GLY 37 -8.526 11.837 1.561 271 2HA GLY 37 HA1 GLY 37 -8.742 13.088 0.339 272 NH1 ARG 38 NH2 ARG 38 -4.903 11.645 -6.160 273 NH2 ARG 38 NH1 ARG 38 -4.145 13.644 -5.356 274 H ARG 38 HN ARG 38 -5.843 11.353 0.024 275 HA ARG 38 HA ARG 38 -6.794 10.133 -2.465 276 1HB ARG 38 HB2 ARG 38 -4.192 10.634 -1.163 277 2HB ARG 38 HB1 ARG 38 -4.267 9.157 -2.118 278 1HG ARG 38 HG2 ARG 38 -5.057 10.410 -4.066 279 2HG ARG 38 HG1 ARG 38 -5.130 11.892 -3.120 280 1HD ARG 38 HD2 ARG 38 -2.742 11.952 -2.862 281 2HD ARG 38 HD1 ARG 38 -2.568 10.306 -3.467 282 HE ARG 38 HE ARG 38 -2.178 11.636 -5.444 283 1HH1 ARG 38 HH21 ARG 38 -4.784 10.656 -6.246 284 2HH1 ARG 38 HH22 ARG 38 -5.690 12.092 -6.587 285 1HH2 ARG 38 HH11 ARG 38 -3.458 14.154 -4.840 286 2HH2 ARG 38 HH12 ARG 38 -4.918 14.126 -5.769 287 H LEU 39 HN LEU 39 -6.211 7.804 -2.906 288 HA LEU 39 HA LEU 39 -7.169 6.168 -0.620 289 1HB LEU 39 HB2 LEU 39 -8.438 5.839 -2.636 290 2HB LEU 39 HB1 LEU 39 -6.978 5.643 -3.595 291 HG LEU 39 HG LEU 39 -6.475 3.522 -2.541 292 1HD1 LEU 39 HD11 LEU 39 -8.666 4.356 -0.629 293 2HD1 LEU 39 HD13 LEU 39 -8.195 2.667 -0.794 294 3HD1 LEU 39 HD12 LEU 39 -7.019 3.860 -0.251 295 1HD2 LEU 39 HD22 LEU 39 -9.445 3.735 -3.135 296 2HD2 LEU 39 HD21 LEU 39 -8.175 3.430 -4.315 297 3HD2 LEU 39 HD23 LEU 39 -8.532 2.231 -3.076 298 H THR 40 HN THR 40 -5.398 5.731 0.626 299 HA THR 40 HA THR 40 -2.911 4.793 -0.674 300 HB THR 40 HB THR 40 -1.934 4.948 1.596 301 HG1 THR 40 HG1 THR 40 -4.667 4.870 2.098 302 1HG2 THR 40 HG22 THR 40 -2.351 7.140 0.365 303 2HG2 THR 40 HG21 THR 40 -3.891 7.245 1.213 304 3HG2 THR 40 HG23 THR 40 -2.380 7.294 2.119 305 NH1 ARG 41 NH2 ARG 41 1.537 -2.887 3.511 306 NH2 ARG 41 NH1 ARG 41 1.166 -1.402 5.207 307 H ARG 41 HN ARG 41 -2.036 3.071 1.379 308 HA ARG 41 HA ARG 41 -3.635 0.673 0.694 309 1HB ARG 41 HB2 ARG 41 -1.221 0.527 0.367 310 2HB ARG 41 HB1 ARG 41 -0.942 0.979 2.044 311 1HG ARG 41 HG2 ARG 41 -2.786 -1.288 1.765 312 2HG ARG 41 HG1 ARG 41 -1.185 -1.619 1.109 313 1HD ARG 41 HD2 ARG 41 -1.597 -0.386 3.848 314 2HD ARG 41 HD1 ARG 41 -1.476 -2.128 3.599 315 HE ARG 41 HE ARG 41 0.721 -0.431 2.545 316 1HH1 ARG 41 HH21 ARG 41 1.392 -3.152 2.557 317 2HH1 ARG 41 HH22 ARG 41 2.089 -3.465 4.111 318 1HH2 ARG 41 HH11 ARG 41 0.742 -0.553 5.525 319 2HH2 ARG 41 HH12 ARG 41 1.712 -1.955 5.836 320 H GLU 42 HN GLU 42 -2.782 2.675 3.416 321 HA GLU 42 HA GLU 42 -3.457 0.964 5.560 322 1HB GLU 42 HB2 GLU 42 -2.470 3.288 5.723 323 2HB GLU 42 HB1 GLU 42 -4.087 3.920 5.438 324 1HG GLU 42 HG2 GLU 42 -4.482 2.012 7.431 325 2HG GLU 42 HG1 GLU 42 -2.953 2.765 7.880 326 H ASP 43 HN ASP 43 -5.494 2.751 3.349 327 HA ASP 43 HA ASP 43 -7.947 2.338 4.849 328 1HB ASP 43 HB2 ASP 43 -7.611 2.949 1.899 329 2HB ASP 43 HB1 ASP 43 -9.066 3.194 2.862 330 H VAL 44 HN VAL 44 -6.453 0.779 2.038 331 HA VAL 44 HA VAL 44 -8.539 -1.147 1.620 332 HB VAL 44 HB VAL 44 -5.614 -1.571 0.989 333 1HG1 VAL 44 HG11 VAL 44 -7.390 -3.391 0.637 334 2HG1 VAL 44 HG13 VAL 44 -8.092 -2.329 -0.580 335 3HG1 VAL 44 HG12 VAL 44 -6.455 -2.943 -0.788 336 1HG2 VAL 44 HG22 VAL 44 -7.690 0.071 -0.503 337 2HG2 VAL 44 HG21 VAL 44 -6.218 0.685 0.244 338 3HG2 VAL 44 HG23 VAL 44 -6.117 -0.380 -1.155 339 H GLU 45 HN GLU 45 -5.822 -1.003 3.789 340 HA GLU 45 HA GLU 45 -5.439 -3.679 4.497 341 1HB GLU 45 HB2 GLU 45 -4.421 -1.416 5.436 342 2HB GLU 45 HB1 GLU 45 -5.628 -1.658 6.693 343 1HG GLU 45 HG2 GLU 45 -4.701 -4.108 6.766 344 2HG GLU 45 HG1 GLU 45 -3.296 -3.420 5.954 345 H LYS 46 HN LYS 46 -7.883 -1.444 5.784 346 HA LYS 46 HA LYS 46 -9.113 -3.485 7.449 347 1HB LYS 46 HB2 LYS 46 -9.176 -0.842 7.608 348 2HB LYS 46 HB1 LYS 46 -10.597 -1.035 6.588 349 1HG LYS 46 HG2 LYS 46 -11.512 -2.675 8.242 350 2HG LYS 46 HG1 LYS 46 -10.125 -2.361 9.279 351 1HD LYS 46 HD2 LYS 46 -10.925 0.184 8.841 352 2HD LYS 46 HD1 LYS 46 -12.478 -0.631 8.682 353 1HE LYS 46 HE2 LYS 46 -12.359 -0.196 10.993 354 2HE LYS 46 HE1 LYS 46 -11.791 -1.858 10.885 355 1HZ LYS 46 HZ3 LYS 46 -9.498 -0.936 10.789 356 2HZ LYS 46 HZ2 LYS 46 -10.147 0.592 11.147 357 3HZ LYS 46 HZ1 LYS 46 -10.302 -0.678 12.263 358 H HIS 47 HN HIS 47 -8.847 -4.340 4.756 359 HA HIS 47 HA HIS 47 -11.699 -4.902 4.177 360 1HB HIS 47 HB2 HIS 47 -10.612 -2.913 2.779 361 2HB HIS 47 HB1 HIS 47 -9.960 -4.251 1.836 362 HD1 HIS 47 HD1 HIS 47 -13.265 -3.064 3.020 363 HD2 HIS 47 HD2 HIS 47 -11.729 -5.387 0.069 364 HE1 HIS 47 HE1 HIS 47 -15.158 -3.601 1.599 365 H LEU 48 HN LEU 48 -8.333 -5.496 3.245 366 HA LEU 48 HA LEU 48 -8.902 -8.088 2.074 367 1HB LEU 48 HB2 LEU 48 -6.305 -6.844 3.013 368 2HB LEU 48 HB1 LEU 48 -6.420 -8.341 2.095 369 HG LEU 48 HG LEU 48 -7.892 -6.011 0.976 370 1HD1 LEU 48 HD13 LEU 48 -4.860 -6.213 0.982 371 2HD1 LEU 48 HD12 LEU 48 -5.786 -5.130 -0.053 372 3HD1 LEU 48 HD11 LEU 48 -5.818 -4.918 1.694 373 1HD2 LEU 48 HD23 LEU 48 -7.725 -8.296 -0.076 374 2HD2 LEU 48 HD22 LEU 48 -7.132 -7.003 -1.114 375 3HD2 LEU 48 HD21 LEU 48 -5.993 -8.035 -0.257 376 H ALA 49 HN ALA 49 -7.139 -7.161 5.029 377 HA ALA 49 HA ALA 49 -6.968 -9.794 6.100 378 1HB ALA 49 HB2 ALA 49 -5.909 -7.449 6.836 379 2HB ALA 49 HB1 ALA 49 -7.250 -7.496 7.976 380 3HB ALA 49 HB3 ALA 49 -6.059 -8.792 7.964 381 H LYS 50 HN LYS 50 -8.038 -9.593 8.673 382 HA LYS 50 HA LYS 50 -10.561 -10.730 8.451 383 1HB LYS 50 HB2 LYS 50 -9.550 -8.949 10.683 384 2HB LYS 50 HB1 LYS 50 -10.943 -10.018 10.807 385 1HG LYS 50 HG2 LYS 50 -9.645 -11.932 10.820 386 2HG LYS 50 HG1 LYS 50 -8.391 -11.215 9.815 387 1HD LYS 50 HD2 LYS 50 -7.609 -11.544 12.151 388 2HD LYS 50 HD1 LYS 50 -7.632 -9.840 11.713 389 1HE LYS 50 HE2 LYS 50 -9.553 -9.404 12.995 390 2HE LYS 50 HE1 LYS 50 -10.050 -11.092 13.000 391 1HZ LYS 50 HZ2 LYS 50 -7.518 -10.871 14.196 392 2HZ LYS 50 HZ1 LYS 50 -8.564 -9.744 14.918 393 3HZ LYS 50 HZ3 LYS 50 -8.980 -11.391 14.887 394 H ALA 51 HN ALA 51 -10.427 -7.519 9.908 395 HA ALA 51 HA ALA 51 -13.025 -6.725 9.320 396 1HB ALA 51 HB3 ALA 51 -11.246 -5.471 10.670 397 2HB ALA 51 HB2 ALA 51 -10.700 -4.806 9.134 398 3HB ALA 51 HB1 ALA 51 -12.334 -4.478 9.703 Raw file had 398 H/Q atoms Start of MODEL 11 1 OH TYR 1 OH TYR 1 16.179 17.074 -21.757 2 1H TYR 1 HT3 TYR 1 18.988 12.934 -20.366 3 2H TYR 1 HT2 TYR 1 20.587 13.176 -19.848 4 3H TYR 1 HT1 TYR 1 19.954 11.603 -19.942 5 HA TYR 1 HA TYR 1 19.953 12.185 -17.669 6 1HB TYR 1 HB2 TYR 1 18.675 14.237 -16.927 7 2HB TYR 1 HB1 TYR 1 20.159 14.588 -17.808 8 HD1 TYR 1 HD1 TYR 1 16.477 14.527 -18.027 9 HD2 TYR 1 HD2 TYR 1 20.080 15.537 -20.049 10 HE1 TYR 1 HE1 TYR 1 15.189 15.781 -19.694 11 HE2 TYR 1 HE2 TYR 1 18.792 16.791 -21.717 12 HH TYR 1 HH TYR 1 15.372 17.382 -21.338 13 H ALA 2 HN ALA 2 17.822 11.724 -20.148 14 HA ALA 2 HA ALA 2 15.440 11.365 -18.428 15 1HB ALA 2 HB1 ALA 2 15.870 11.021 -21.405 16 2HB ALA 2 HB3 ALA 2 14.333 10.738 -20.595 17 3HB ALA 2 HB2 ALA 2 15.040 12.351 -20.605 18 H SER 3 HN SER 3 16.871 9.678 -17.275 19 HA SER 3 HA SER 3 16.887 7.071 -18.699 20 1HB SER 3 HB2 SER 3 18.037 6.388 -16.430 21 2HB SER 3 HB1 SER 3 18.948 7.392 -17.575 22 HG SER 3 HG1 SER 3 17.190 8.735 -15.915 23 H LEU 4 HN LEU 4 14.881 6.193 -18.650 24 HA LEU 4 HA LEU 4 13.208 6.403 -16.240 25 1HB LEU 4 HB2 LEU 4 12.856 5.336 -19.012 26 2HB LEU 4 HB1 LEU 4 11.782 4.751 -17.748 27 HG LEU 4 HG LEU 4 11.152 7.062 -17.182 28 1HD1 LEU 4 HD13 LEU 4 13.187 7.711 -19.331 29 2HD1 LEU 4 HD12 LEU 4 11.968 8.869 -18.810 30 3HD1 LEU 4 HD11 LEU 4 13.165 8.274 -17.663 31 1HD2 LEU 4 HD22 LEU 4 10.424 5.664 -19.467 32 2HD2 LEU 4 HD21 LEU 4 9.602 7.093 -18.847 33 3HD2 LEU 4 HD23 LEU 4 10.833 7.256 -20.096 34 H GLU 5 HN GLU 5 15.829 4.701 -16.713 35 HA GLU 5 HA GLU 5 14.795 2.047 -15.912 36 1HB GLU 5 HB2 GLU 5 17.249 3.083 -17.103 37 2HB GLU 5 HB1 GLU 5 17.573 1.957 -15.790 38 1HG GLU 5 HG2 GLU 5 17.337 0.768 -17.958 39 2HG GLU 5 HG1 GLU 5 16.067 0.297 -16.832 40 H GLU 6 HN GLU 6 16.760 4.683 -14.625 41 HA GLU 6 HA GLU 6 17.586 3.532 -12.195 42 1HB GLU 6 HB2 GLU 6 18.098 5.869 -13.164 43 2HB GLU 6 HB1 GLU 6 16.616 6.380 -12.366 44 1HG GLU 6 HG2 GLU 6 17.650 5.172 -10.268 45 2HG GLU 6 HG1 GLU 6 19.171 5.367 -11.136 46 H GLN 7 HN GLN 7 16.650 3.225 -10.208 47 HA GLN 7 HA GLN 7 13.820 2.804 -10.096 48 1HB GLN 7 HB2 GLN 7 16.015 2.881 -8.046 49 2HB GLN 7 HB1 GLN 7 14.336 2.751 -7.533 50 1HG GLN 7 HG2 GLN 7 15.647 0.543 -7.962 51 2HG GLN 7 HG1 GLN 7 14.032 0.683 -8.652 52 1HE2 GLN 7 HE22 GLN 7 17.245 1.103 -11.199 53 2HE2 GLN 7 HE21 GLN 7 17.399 1.608 -9.585 54 H ASN 8 HN ASN 8 12.173 4.034 -9.268 55 HA ASN 8 HA ASN 8 12.787 6.910 -8.889 56 1HB ASN 8 HB2 ASN 8 10.009 6.498 -8.693 57 2HB ASN 8 HB1 ASN 8 10.891 7.112 -10.089 58 1HD2 ASN 8 HD22 ASN 8 11.061 3.817 -11.639 59 2HD2 ASN 8 HD21 ASN 8 12.050 5.167 -11.359 60 H ASN 9 HN ASN 9 11.724 8.081 -7.124 61 HA ASN 9 HA ASN 9 11.950 6.562 -4.612 62 1HB ASN 9 HB2 ASN 9 11.257 9.043 -3.803 63 2HB ASN 9 HB1 ASN 9 12.912 8.607 -4.220 64 1HD2 ASN 9 HD22 ASN 9 10.709 10.713 -6.993 65 2HD2 ASN 9 HD21 ASN 9 9.907 9.673 -5.917 66 H ASP 10 HN ASP 10 10.284 5.983 -3.314 67 HA ASP 10 HA ASP 10 7.659 7.198 -3.469 68 1HB ASP 10 HB2 ASP 10 8.123 5.354 -5.462 69 2HB ASP 10 HB1 ASP 10 7.354 4.374 -4.217 70 H ALA 11 HN ALA 11 7.035 7.118 -1.410 71 HA ALA 11 HA ALA 11 8.170 5.452 0.583 72 1HB ALA 11 HB3 ALA 11 5.740 7.170 0.394 73 2HB ALA 11 HB2 ALA 11 5.824 6.027 1.731 74 3HB ALA 11 HB1 ALA 11 7.079 7.245 1.534 75 H LEU 12 HN LEU 12 5.429 4.952 -1.537 76 HA LEU 12 HA LEU 12 4.636 2.482 -0.144 77 1HB LEU 12 HB2 LEU 12 3.587 3.224 -2.846 78 2HB LEU 12 HB1 LEU 12 2.746 2.491 -1.487 79 HG LEU 12 HG LEU 12 3.649 5.383 -1.703 80 1HD1 LEU 12 HD12 LEU 12 1.560 4.695 -2.934 81 2HD1 LEU 12 HD11 LEU 12 0.882 4.173 -1.395 82 3HD1 LEU 12 HD13 LEU 12 1.266 5.871 -1.657 83 1HD2 LEU 12 HD21 LEU 12 2.764 3.688 0.600 84 2HD2 LEU 12 HD23 LEU 12 3.898 5.036 0.578 85 3HD2 LEU 12 HD22 LEU 12 2.165 5.342 0.528 86 H SER 13 HN SER 13 4.256 0.517 -1.677 87 HA SER 13 HA SER 13 6.861 -0.025 -2.924 88 1HB SER 13 HB2 SER 13 5.253 -1.576 -1.349 89 2HB SER 13 HB1 SER 13 4.853 -2.180 -2.968 90 HG SER 13 HG1 SER 13 6.763 -3.028 -3.043 91 HA PRO 14 HA PRO 14 5.372 0.533 -7.088 92 1HB PRO 14 HB2 PRO 14 6.802 -1.648 -8.242 93 2HB PRO 14 HB1 PRO 14 7.260 0.057 -8.246 94 1HG PRO 14 HG2 PRO 14 8.405 -2.127 -6.666 95 2HG PRO 14 HG1 PRO 14 8.985 -0.468 -6.819 96 1HD PRO 14 HD1 PRO 14 7.694 -1.618 -4.546 97 2HD PRO 14 HD2 PRO 14 8.102 0.089 -4.797 98 H ALA 15 HN ALA 15 5.141 -2.443 -5.383 99 HA ALA 15 HA ALA 15 3.493 -3.815 -7.368 100 1HB ALA 15 HB1 ALA 15 4.335 -4.381 -4.541 101 2HB ALA 15 HB3 ALA 15 3.060 -5.337 -5.291 102 3HB ALA 15 HB2 ALA 15 4.671 -5.306 -6.002 103 H ILE 16 HN ILE 16 2.932 -1.420 -5.032 104 HA ILE 16 HA ILE 16 0.371 -2.031 -4.039 105 HB ILE 16 HB ILE 16 1.863 0.023 -3.548 106 1HG1 ILE 16 HG12 ILE 16 -1.149 0.157 -3.898 107 2HG1 ILE 16 HG11 ILE 16 -0.259 -0.231 -2.430 108 1HG2 ILE 16 HG22 ILE 16 1.756 0.635 -6.078 109 2HG2 ILE 16 HG21 ILE 16 0.170 1.298 -5.697 110 3HG2 ILE 16 HG23 ILE 16 1.606 1.939 -4.906 111 1HD1 ILE 16 HD2 ILE 16 0.795 2.142 -2.722 112 2HD1 ILE 16 HD1 ILE 16 -0.569 2.444 -3.792 113 3HD1 ILE 16 HD3 ILE 16 -0.848 2.030 -2.103 114 NH1 ARG 17 NH1 ARG 17 -0.707 2.818 -12.194 115 NH2 ARG 17 NH2 ARG 17 0.341 4.631 -11.281 116 H ARG 17 HN ARG 17 1.330 -0.915 -7.209 117 HA ARG 17 HA ARG 17 -1.355 -0.283 -8.110 118 1HB ARG 17 HB2 ARG 17 0.915 -1.051 -9.932 119 2HB ARG 17 HB1 ARG 17 -0.384 0.102 -10.222 120 1HG ARG 17 HG2 ARG 17 0.680 1.279 -8.069 121 2HG ARG 17 HG1 ARG 17 2.120 0.429 -8.617 122 1HD ARG 17 HD2 ARG 17 2.214 2.513 -9.756 123 2HD ARG 17 HD1 ARG 17 1.562 1.402 -10.959 124 HE ARG 17 HE ARG 17 -0.492 2.759 -9.373 125 1HH1 ARG 17 HH11 ARG 17 -1.012 1.870 -12.104 126 2HH1 ARG 17 HH12 ARG 17 -0.885 3.323 -13.040 127 1HH2 ARG 17 HH21 ARG 17 0.822 5.042 -10.506 128 2HH2 ARG 17 HH22 ARG 17 0.181 5.166 -12.110 129 NH1 ARG 18 NH1 ARG 18 4.845 -3.371 -10.053 130 NH2 ARG 18 NH2 ARG 18 5.778 -5.332 -10.766 131 H ARG 18 HN ARG 18 0.507 -3.173 -7.825 132 HA ARG 18 HA ARG 18 -1.323 -4.662 -9.625 133 1HB ARG 18 HB2 ARG 18 1.043 -5.724 -8.067 134 2HB ARG 18 HB1 ARG 18 0.229 -6.495 -9.423 135 1HG ARG 18 HG2 ARG 18 0.903 -4.599 -10.886 136 2HG ARG 18 HG1 ARG 18 1.755 -3.871 -9.528 137 1HD ARG 18 HD2 ARG 18 3.154 -5.943 -9.349 138 2HD ARG 18 HD1 ARG 18 2.354 -6.570 -10.789 139 HE ARG 18 HE ARG 18 3.357 -4.677 -12.052 140 1HH1 ARG 18 HH11 ARG 18 4.039 -2.784 -9.978 141 2HH1 ARG 18 HH12 ARG 18 5.721 -3.070 -9.674 142 1HH2 ARG 18 HH21 ARG 18 5.671 -6.213 -11.226 143 2HH2 ARG 18 HH22 ARG 18 6.668 -5.063 -10.399 144 H LEU 19 HN LEU 19 -1.015 -3.857 -6.365 145 HA LEU 19 HA LEU 19 -1.935 -6.219 -5.068 146 1HB LEU 19 HB2 LEU 19 -1.048 -4.098 -3.978 147 2HB LEU 19 HB1 LEU 19 -2.638 -3.395 -4.248 148 HG LEU 19 HG LEU 19 -3.378 -5.742 -3.114 149 1HD1 LEU 19 HD13 LEU 19 -0.898 -6.305 -2.859 150 2HD1 LEU 19 HD12 LEU 19 -0.810 -4.998 -1.682 151 3HD1 LEU 19 HD11 LEU 19 -1.845 -6.390 -1.378 152 1HD2 LEU 19 HD21 LEU 19 -2.472 -3.241 -1.644 153 2HD2 LEU 19 HD23 LEU 19 -4.056 -3.487 -2.374 154 3HD2 LEU 19 HD22 LEU 19 -3.562 -4.459 -0.991 155 H LEU 20 HN LEU 20 -3.733 -3.479 -6.427 156 HA LEU 20 HA LEU 20 -6.340 -4.332 -5.710 157 1HB LEU 20 HB2 LEU 20 -5.271 -2.681 -7.990 158 2HB LEU 20 HB1 LEU 20 -6.987 -3.050 -7.875 159 HG LEU 20 HG LEU 20 -5.686 -2.085 -5.378 160 1HD1 LEU 20 HD11 LEU 20 -5.989 -0.440 -7.888 161 2HD1 LEU 20 HD13 LEU 20 -6.153 0.315 -6.306 162 3HD1 LEU 20 HD12 LEU 20 -4.644 -0.475 -6.752 163 1HD2 LEU 20 HD22 LEU 20 -8.189 -2.656 -5.887 164 2HD2 LEU 20 HD21 LEU 20 -7.832 -1.195 -4.972 165 3HD2 LEU 20 HD23 LEU 20 -8.213 -1.088 -6.689 166 H ALA 21 HN ALA 21 -4.349 -5.150 -8.512 167 HA ALA 21 HA ALA 21 -6.430 -6.841 -9.683 168 1HB ALA 21 HB2 ALA 21 -4.434 -5.564 -10.846 169 2HB ALA 21 HB1 ALA 21 -3.542 -7.034 -10.462 170 3HB ALA 21 HB3 ALA 21 -4.976 -7.116 -11.480 171 H GLU 22 HN GLU 22 -4.620 -7.216 -7.018 172 HA GLU 22 HA GLU 22 -3.995 -10.088 -7.461 173 1HB GLU 22 HB2 GLU 22 -2.349 -8.477 -6.368 174 2HB GLU 22 HB1 GLU 22 -3.433 -8.458 -4.982 175 1HG GLU 22 HG2 GLU 22 -3.233 -10.902 -4.765 176 2HG GLU 22 HG1 GLU 22 -2.199 -10.958 -6.191 177 H HIS 23 HN HIS 23 -6.340 -8.054 -6.026 178 HA HIS 23 HA HIS 23 -7.637 -10.446 -4.787 179 1HB HIS 23 HB2 HIS 23 -7.683 -7.692 -3.540 180 2HB HIS 23 HB1 HIS 23 -8.240 -9.204 -2.829 181 HD1 HIS 23 HD1 HIS 23 -6.006 -10.981 -3.029 182 HD2 HIS 23 HD2 HIS 23 -5.289 -7.032 -2.425 183 HE1 HIS 23 HE1 HIS 23 -3.773 -10.889 -2.083 184 H ASN 24 HN ASN 24 -7.843 -7.948 -6.954 185 HA ASN 24 HA ASN 24 -9.635 -6.899 -8.066 186 1HB ASN 24 HB2 ASN 24 -11.545 -9.062 -7.633 187 2HB ASN 24 HB1 ASN 24 -10.792 -8.520 -9.129 188 1HD2 ASN 24 HD22 ASN 24 -8.241 -10.978 -9.058 189 2HD2 ASN 24 HD21 ASN 24 -8.812 -9.564 -9.803 190 H LEU 25 HN LEU 25 -10.268 -5.196 -6.795 191 HA LEU 25 HA LEU 25 -12.690 -5.665 -5.133 192 1HB LEU 25 HB2 LEU 25 -10.070 -4.580 -4.209 193 2HB LEU 25 HB1 LEU 25 -11.528 -3.828 -3.571 194 HG LEU 25 HG LEU 25 -11.243 -6.835 -3.602 195 1HD1 LEU 25 HD13 LEU 25 -10.127 -4.862 -1.591 196 2HD1 LEU 25 HD12 LEU 25 -10.450 -6.546 -1.188 197 3HD1 LEU 25 HD11 LEU 25 -9.264 -6.148 -2.427 198 1HD2 LEU 25 HD23 LEU 25 -13.327 -5.166 -2.944 199 2HD2 LEU 25 HD22 LEU 25 -13.116 -6.786 -2.293 200 3HD2 LEU 25 HD21 LEU 25 -12.554 -5.391 -1.379 201 H ASP 26 HN ASP 26 -13.940 -3.721 -4.765 202 HA ASP 26 HA ASP 26 -13.675 -1.838 -7.037 203 1HB ASP 26 HB2 ASP 26 -15.877 -2.563 -5.128 204 2HB ASP 26 HB1 ASP 26 -15.955 -1.043 -6.016 205 H ALA 27 HN ALA 27 -12.067 -0.411 -6.446 206 HA ALA 27 HA ALA 27 -11.726 0.724 -3.853 207 1HB ALA 27 HB1 ALA 27 -10.853 1.460 -6.617 208 2HB ALA 27 HB3 ALA 27 -10.666 2.656 -5.338 209 3HB ALA 27 HB2 ALA 27 -9.876 1.088 -5.201 210 H SER 28 HN SER 28 -13.641 1.757 -6.630 211 HA SER 28 HA SER 28 -14.419 4.319 -5.786 212 1HB SER 28 HB2 SER 28 -16.155 2.244 -7.175 213 2HB SER 28 HB1 SER 28 -16.441 3.995 -7.159 214 HG SER 28 HG1 SER 28 -15.181 3.201 -8.984 215 H ALA 29 HN ALA 29 -15.106 1.299 -4.360 216 HA ALA 29 HA ALA 29 -17.476 2.303 -2.906 217 1HB ALA 29 HB3 ALA 29 -16.424 -0.279 -3.602 218 2HB ALA 29 HB2 ALA 29 -16.630 -0.191 -1.855 219 3HB ALA 29 HB1 ALA 29 -17.998 0.116 -2.920 220 H ILE 30 HN ILE 30 -14.273 0.977 -2.084 221 HA ILE 30 HA ILE 30 -14.374 1.537 0.692 222 HB ILE 30 HB ILE 30 -11.949 1.603 -1.122 223 1HG1 ILE 30 HG12 ILE 30 -13.488 -0.515 -1.081 224 2HG1 ILE 30 HG11 ILE 30 -11.757 -0.729 -0.882 225 1HG2 ILE 30 HG22 ILE 30 -12.262 1.330 1.880 226 2HG2 ILE 30 HG21 ILE 30 -10.775 0.924 1.026 227 3HG2 ILE 30 HG23 ILE 30 -11.385 2.573 0.999 228 1HD1 ILE 30 HD3 ILE 30 -13.659 -0.489 1.473 229 2HD1 ILE 30 HD2 ILE 30 -13.194 -2.025 0.767 230 3HD1 ILE 30 HD1 ILE 30 -11.978 -0.996 1.507 231 H LYS 31 HN LYS 31 -13.419 3.258 1.911 232 HA LYS 31 HA LYS 31 -13.881 5.876 0.662 233 1HB LYS 31 HB2 LYS 31 -14.301 4.953 3.179 234 2HB LYS 31 HB1 LYS 31 -12.743 5.745 3.392 235 1HG LYS 31 HG2 LYS 31 -13.683 7.800 2.323 236 2HG LYS 31 HG1 LYS 31 -15.249 7.003 2.224 237 1HD LYS 31 HD2 LYS 31 -14.956 6.609 4.786 238 2HD LYS 31 HD1 LYS 31 -13.732 7.869 4.684 239 1HE LYS 31 HE2 LYS 31 -15.522 9.270 3.462 240 2HE LYS 31 HE1 LYS 31 -16.679 8.074 4.032 241 1HZ LYS 31 HZ2 LYS 31 -14.979 8.914 6.138 242 2HZ LYS 31 HZ1 LYS 31 -15.732 10.252 5.412 243 3HZ LYS 31 HZ3 LYS 31 -16.672 8.981 6.030 244 H GLY 32 HN GLY 32 -12.263 6.509 -0.663 245 1HA GLY 32 HA2 GLY 32 -9.462 5.934 -0.033 246 2HA GLY 32 HA1 GLY 32 -10.041 6.849 -1.424 247 H THR 33 HN THR 33 -11.040 7.603 1.831 248 HA THR 33 HA THR 33 -10.051 10.329 1.559 249 HB THR 33 HB THR 33 -10.854 10.293 4.121 250 HG1 THR 33 HG1 THR 33 -10.998 8.075 4.262 251 1HG2 THR 33 HG23 THR 33 -12.444 10.184 1.576 252 2HG2 THR 33 HG22 THR 33 -13.321 10.031 3.095 253 3HG2 THR 33 HG21 THR 33 -12.364 11.473 2.772 254 H GLY 34 HN GLY 34 -8.056 8.181 1.523 255 1HA GLY 34 HA2 GLY 34 -6.640 7.979 3.978 256 2HA GLY 34 HA1 GLY 34 -5.910 7.799 2.388 257 H VAL 35 HN VAL 35 -4.267 8.909 4.062 258 HA VAL 35 HA VAL 35 -4.425 11.653 4.664 259 HB VAL 35 HB VAL 35 -2.092 9.870 3.982 260 1HG1 VAL 35 HG11 VAL 35 -2.162 12.836 4.529 261 2HG1 VAL 35 HG13 VAL 35 -0.769 11.874 5.012 262 3HG1 VAL 35 HG12 VAL 35 -1.231 11.965 3.315 263 1HG2 VAL 35 HG23 VAL 35 -3.609 10.011 6.218 264 2HG2 VAL 35 HG22 VAL 35 -1.888 9.640 6.266 265 3HG2 VAL 35 HG21 VAL 35 -2.445 11.280 6.583 266 H GLY 36 HN GLY 36 -4.781 13.324 3.355 267 1HA GLY 36 HA2 GLY 36 -4.301 14.804 1.549 268 2HA GLY 36 HA1 GLY 36 -3.272 13.561 0.841 269 H GLY 37 HN GLY 37 -6.307 12.421 1.831 270 1HA GLY 37 HA2 GLY 37 -8.219 11.765 0.635 271 2HA GLY 37 HA1 GLY 37 -7.895 13.108 -0.456 272 NH1 ARG 38 NH2 ARG 38 -1.667 8.211 -2.495 273 NH2 ARG 38 NH1 ARG 38 -1.187 9.225 -0.503 274 H ARG 38 HN ARG 38 -6.427 9.959 0.350 275 HA ARG 38 HA ARG 38 -6.510 9.258 -2.530 276 1HB ARG 38 HB2 ARG 38 -3.989 9.309 -0.850 277 2HB ARG 38 HB1 ARG 38 -4.107 8.506 -2.408 278 1HG ARG 38 HG2 ARG 38 -5.028 10.872 -3.207 279 2HG ARG 38 HG1 ARG 38 -4.186 11.451 -1.776 280 1HD ARG 38 HD2 ARG 38 -2.897 9.752 -3.948 281 2HD ARG 38 HD1 ARG 38 -2.757 11.503 -3.838 282 HE ARG 38 HE ARG 38 -1.228 11.221 -2.058 283 1HH1 ARG 38 HH21 ARG 38 -1.939 8.292 -3.454 284 2HH1 ARG 38 HH22 ARG 38 -1.489 7.309 -2.100 285 1HH2 ARG 38 HH11 ARG 38 -1.100 10.068 0.029 286 2HH2 ARG 38 HH12 ARG 38 -1.000 8.342 -0.074 287 H LEU 39 HN LEU 39 -6.186 6.991 -2.930 288 HA LEU 39 HA LEU 39 -7.338 5.336 -0.826 289 1HB LEU 39 HB2 LEU 39 -7.802 5.077 -3.307 290 2HB LEU 39 HB1 LEU 39 -6.173 4.441 -3.471 291 HG LEU 39 HG LEU 39 -6.728 2.685 -1.762 292 1HD1 LEU 39 HD11 LEU 39 -9.240 4.257 -1.698 293 2HD1 LEU 39 HD13 LEU 39 -9.472 2.516 -1.788 294 3HD1 LEU 39 HD12 LEU 39 -8.539 3.213 -0.467 295 1HD2 LEU 39 HD23 LEU 39 -6.891 2.224 -4.189 296 2HD2 LEU 39 HD22 LEU 39 -8.126 1.339 -3.299 297 3HD2 LEU 39 HD21 LEU 39 -8.555 2.798 -4.187 298 H THR 40 HN THR 40 -5.584 5.686 0.733 299 HA THR 40 HA THR 40 -2.919 4.705 0.218 300 HB THR 40 HB THR 40 -2.667 4.895 2.723 301 HG1 THR 40 HG1 THR 40 -5.371 5.727 2.584 302 1HG2 THR 40 HG21 THR 40 -4.039 7.097 1.160 303 2HG2 THR 40 HG23 THR 40 -3.670 7.316 2.868 304 3HG2 THR 40 HG22 THR 40 -2.369 7.037 1.715 305 NH1 ARG 41 NH2 ARG 41 0.638 -3.961 0.691 306 NH2 ARG 41 NH1 ARG 41 2.108 -3.205 2.269 307 H ARG 41 HN ARG 41 -2.204 3.048 2.182 308 HA ARG 41 HA ARG 41 -3.380 0.505 1.325 309 1HB ARG 41 HB2 ARG 41 -0.917 0.857 1.707 310 2HB ARG 41 HB1 ARG 41 -1.260 0.991 3.429 311 1HG ARG 41 HG2 ARG 41 -2.228 -1.265 3.437 312 2HG ARG 41 HG1 ARG 41 -1.978 -1.401 1.700 313 1HD ARG 41 HD2 ARG 41 0.430 -0.655 3.265 314 2HD ARG 41 HD1 ARG 41 -0.175 -2.285 3.550 315 HE ARG 41 HE ARG 41 0.326 -1.345 0.760 316 1HH1 ARG 41 HH21 ARG 41 -0.166 -3.794 0.122 317 2HH1 ARG 41 HH22 ARG 41 1.118 -4.837 0.636 318 1HH2 ARG 41 HH11 ARG 41 2.404 -2.474 2.882 319 2HH2 ARG 41 HH12 ARG 41 2.612 -4.068 2.240 320 H GLU 42 HN GLU 42 -3.484 2.586 4.125 321 HA GLU 42 HA GLU 42 -4.678 0.611 5.890 322 1HB GLU 42 HB2 GLU 42 -4.637 3.636 6.055 323 2HB GLU 42 HB1 GLU 42 -5.135 2.557 7.356 324 1HG GLU 42 HG2 GLU 42 -2.974 2.338 7.976 325 2HG GLU 42 HG1 GLU 42 -2.608 1.630 6.405 326 H ASP 43 HN ASP 43 -5.931 1.226 3.194 327 HA ASP 43 HA ASP 43 -8.704 1.679 4.226 328 1HB ASP 43 HB2 ASP 43 -7.454 2.789 1.704 329 2HB ASP 43 HB1 ASP 43 -9.184 2.822 2.032 330 H VAL 44 HN VAL 44 -6.681 0.266 1.692 331 HA VAL 44 HA VAL 44 -8.942 -1.400 0.760 332 HB VAL 44 HB VAL 44 -6.112 -1.667 -0.219 333 1HG1 VAL 44 HG13 VAL 44 -7.903 -3.201 -1.031 334 2HG1 VAL 44 HG12 VAL 44 -8.831 -1.806 -1.569 335 3HG1 VAL 44 HG11 VAL 44 -7.285 -2.177 -2.324 336 1HG2 VAL 44 HG21 VAL 44 -8.100 0.534 -0.864 337 2HG2 VAL 44 HG23 VAL 44 -6.482 0.732 -0.200 338 3HG2 VAL 44 HG22 VAL 44 -6.691 0.170 -1.856 339 H GLU 45 HN GLU 45 -5.822 -1.783 2.382 340 HA GLU 45 HA GLU 45 -5.966 -4.670 2.498 341 1HB GLU 45 HB2 GLU 45 -4.179 -2.574 3.446 342 2HB GLU 45 HB1 GLU 45 -4.363 -3.866 4.627 343 1HG GLU 45 HG2 GLU 45 -3.781 -5.542 2.937 344 2HG GLU 45 HG1 GLU 45 -3.701 -4.296 1.693 345 H LYS 46 HN LYS 46 -6.279 -2.254 5.105 346 HA LYS 46 HA LYS 46 -7.189 -3.887 7.153 347 1HB LYS 46 HB2 LYS 46 -6.826 -1.474 7.433 348 2HB LYS 46 HB1 LYS 46 -8.240 -1.134 6.445 349 1HG LYS 46 HG2 LYS 46 -8.791 -3.007 8.643 350 2HG LYS 46 HG1 LYS 46 -8.252 -1.428 9.200 351 1HD LYS 46 HD2 LYS 46 -10.010 -0.306 8.011 352 2HD LYS 46 HD1 LYS 46 -10.422 -1.762 7.114 353 1HE LYS 46 HE2 LYS 46 -11.929 -1.161 9.123 354 2HE LYS 46 HE1 LYS 46 -11.345 -2.817 9.033 355 1HZ LYS 46 HZ3 LYS 46 -9.493 -2.118 10.509 356 2HZ LYS 46 HZ2 LYS 46 -10.274 -0.625 10.711 357 3HZ LYS 46 HZ1 LYS 46 -11.029 -2.054 11.232 358 H HIS 47 HN HIS 47 -8.808 -3.101 4.224 359 HA HIS 47 HA HIS 47 -11.482 -3.811 5.149 360 1HB HIS 47 HB2 HIS 47 -11.014 -2.263 3.222 361 2HB HIS 47 HB1 HIS 47 -10.456 -3.659 2.305 362 HD1 HIS 47 HD1 HIS 47 -13.543 -2.411 3.896 363 HD2 HIS 47 HD2 HIS 47 -12.442 -5.238 1.202 364 HE1 HIS 47 HE1 HIS 47 -15.629 -3.249 2.984 365 H LEU 48 HN LEU 48 -8.869 -5.413 3.408 366 HA LEU 48 HA LEU 48 -10.349 -7.831 2.853 367 1HB LEU 48 HB2 LEU 48 -7.449 -7.059 2.825 368 2HB LEU 48 HB1 LEU 48 -7.900 -8.753 2.669 369 HG LEU 48 HG LEU 48 -9.360 -6.762 0.977 370 1HD1 LEU 48 HD13 LEU 48 -6.470 -7.577 0.666 371 2HD1 LEU 48 HD12 LEU 48 -7.452 -7.209 -0.747 372 3HD1 LEU 48 HD11 LEU 48 -7.185 -5.979 0.484 373 1HD2 LEU 48 HD21 LEU 48 -9.681 -9.354 1.157 374 2HD2 LEU 48 HD23 LEU 48 -9.643 -8.623 -0.444 375 3HD2 LEU 48 HD22 LEU 48 -8.217 -9.439 0.185 376 H ALA 49 HN ALA 49 -7.926 -6.996 5.314 377 HA ALA 49 HA ALA 49 -9.225 -8.825 7.214 378 1HB ALA 49 HB3 ALA 49 -7.667 -10.273 5.880 379 2HB ALA 49 HB2 ALA 49 -6.331 -9.273 6.442 380 3HB ALA 49 HB1 ALA 49 -7.273 -10.214 7.594 381 H LYS 50 HN LYS 50 -7.437 -8.951 9.196 382 HA LYS 50 HA LYS 50 -7.181 -6.119 9.987 383 1HB LYS 50 HB2 LYS 50 -6.937 -8.741 11.453 384 2HB LYS 50 HB1 LYS 50 -6.443 -7.226 12.198 385 1HG LYS 50 HG2 LYS 50 -8.674 -6.293 11.906 386 2HG LYS 50 HG1 LYS 50 -9.184 -7.701 10.982 387 1HD LYS 50 HD2 LYS 50 -9.973 -7.870 13.315 388 2HD LYS 50 HD1 LYS 50 -8.806 -9.139 12.965 389 1HE LYS 50 HE2 LYS 50 -7.153 -8.172 14.279 390 2HE LYS 50 HE1 LYS 50 -7.772 -6.543 14.047 391 1HZ LYS 50 HZ2 LYS 50 -9.407 -8.483 15.515 392 2HZ LYS 50 HZ1 LYS 50 -8.082 -7.768 16.299 393 3HZ LYS 50 HZ3 LYS 50 -9.325 -6.794 15.676 394 H ALA 51 HN ALA 51 -5.332 -5.029 9.816 395 HA ALA 51 HA ALA 51 -2.754 -6.224 10.380 396 1HB ALA 51 HB3 ALA 51 -3.647 -5.893 7.542 397 2HB ALA 51 HB2 ALA 51 -1.958 -5.593 7.937 398 3HB ALA 51 HB1 ALA 51 -2.670 -7.169 8.261 Raw file had 398 H/Q atoms Start of MODEL 12 1 OH TYR 1 OH TYR 1 25.200 3.119 7.606 2 1H TYR 1 HT2 TYR 1 22.206 7.407 6.233 3 2H TYR 1 HT1 TYR 1 22.765 7.285 7.832 4 3H TYR 1 HT3 TYR 1 21.386 8.213 7.483 5 HA TYR 1 HA TYR 1 22.891 9.883 7.622 6 1HB TYR 1 HB2 TYR 1 25.238 9.112 6.303 7 2HB TYR 1 HB1 TYR 1 25.010 9.235 8.045 8 HD1 TYR 1 HD2 TYR 1 24.345 6.869 5.217 9 HD2 TYR 1 HD1 TYR 1 25.285 7.298 9.343 10 HE1 TYR 1 HE2 TYR 1 24.581 4.436 5.417 11 HE2 TYR 1 HE1 TYR 1 25.520 4.866 9.543 12 HH TYR 1 HH TYR 1 24.384 2.716 7.299 13 H ALA 2 HN ALA 2 23.164 11.513 6.126 14 HA ALA 2 HA ALA 2 22.094 10.964 3.456 15 1HB ALA 2 HB3 ALA 2 22.691 13.353 5.095 16 2HB ALA 2 HB2 ALA 2 22.860 13.571 3.357 17 3HB ALA 2 HB1 ALA 2 21.324 13.034 4.031 18 H SER 3 HN SER 3 23.237 10.703 1.627 19 HA SER 3 HA SER 3 25.955 11.767 1.363 20 1HB SER 3 HB2 SER 3 25.593 8.761 1.198 21 2HB SER 3 HB1 SER 3 27.114 9.674 1.174 22 HG SER 3 HG1 SER 3 26.986 9.379 3.269 23 H LEU 4 HN LEU 4 23.042 10.862 0.115 24 HA LEU 4 HA LEU 4 23.982 11.339 -2.635 25 1HB LEU 4 HB2 LEU 4 24.120 8.822 -2.141 26 2HB LEU 4 HB1 LEU 4 22.362 8.852 -2.088 27 HG LEU 4 HG LEU 4 22.759 10.211 -4.396 28 1HD1 LEU 4 HD13 LEU 4 25.274 9.831 -4.066 29 2HD1 LEU 4 HD12 LEU 4 24.960 8.128 -4.384 30 3HD1 LEU 4 HD11 LEU 4 24.622 9.332 -5.624 31 1HD2 LEU 4 HD23 LEU 4 22.742 7.193 -4.038 32 2HD2 LEU 4 HD22 LEU 4 21.325 8.235 -4.135 33 3HD2 LEU 4 HD21 LEU 4 22.362 8.026 -5.543 34 H GLU 5 HN GLU 5 21.068 9.909 -1.177 35 HA GLU 5 HA GLU 5 19.544 12.367 -1.741 36 1HB GLU 5 HB2 GLU 5 19.472 10.002 -3.466 37 2HB GLU 5 HB1 GLU 5 17.880 10.472 -2.880 38 1HG GLU 5 HG2 GLU 5 18.249 12.777 -3.671 39 2HG GLU 5 HG1 GLU 5 19.868 12.343 -4.215 40 H GLU 6 HN GLU 6 19.038 12.471 0.437 41 HA GLU 6 HA GLU 6 17.769 10.128 1.718 42 1HB GLU 6 HB2 GLU 6 19.356 12.234 2.653 43 2HB GLU 6 HB1 GLU 6 17.752 12.569 3.294 44 1HG GLU 6 HG2 GLU 6 19.235 9.928 3.547 45 2HG GLU 6 HG1 GLU 6 19.018 11.109 4.837 46 H GLN 7 HN GLN 7 16.580 11.965 -0.460 47 HA GLN 7 HA GLN 7 14.181 12.948 0.987 48 1HB GLN 7 HB2 GLN 7 14.926 13.216 -1.938 49 2HB GLN 7 HB1 GLN 7 13.604 14.044 -1.122 50 1HG GLN 7 HG2 GLN 7 15.802 14.615 0.487 51 2HG GLN 7 HG1 GLN 7 16.462 14.691 -1.146 52 1HE2 GLN 7 HE22 GLN 7 14.533 17.538 -2.086 53 2HE2 GLN 7 HE21 GLN 7 15.425 16.218 -2.673 54 H ASN 8 HN ASN 8 12.286 11.890 0.949 55 HA ASN 8 HA ASN 8 11.406 10.233 -1.232 56 1HB ASN 8 HB2 ASN 8 12.934 8.952 0.963 57 2HB ASN 8 HB1 ASN 8 11.449 8.137 0.479 58 1HD2 ASN 8 HD22 ASN 8 12.648 7.621 -2.926 59 2HD2 ASN 8 HD21 ASN 8 11.239 8.106 -2.113 60 H ASN 9 HN ASN 9 9.652 11.719 -0.711 61 HA ASN 9 HA ASN 9 8.157 11.084 1.779 62 1HB ASN 9 HB2 ASN 9 6.681 13.002 0.504 63 2HB ASN 9 HB1 ASN 9 7.971 13.351 1.652 64 1HD2 ASN 9 HD22 ASN 9 8.487 14.175 -2.294 65 2HD2 ASN 9 HD21 ASN 9 7.068 13.434 -1.730 66 H ASP 10 HN ASP 10 8.351 9.924 -1.279 67 HA ASP 10 HA ASP 10 5.781 9.738 -2.333 68 1HB ASP 10 HB2 ASP 10 6.466 7.532 -3.248 69 2HB ASP 10 HB1 ASP 10 7.737 8.740 -3.427 70 H ALA 11 HN ALA 11 3.988 9.398 -1.162 71 HA ALA 11 HA ALA 11 3.960 7.635 1.159 72 1HB ALA 11 HB3 ALA 11 2.190 9.587 -0.066 73 2HB ALA 11 HB2 ALA 11 1.309 8.144 0.425 74 3HB ALA 11 HB1 ALA 11 2.256 9.041 1.606 75 H LEU 12 HN LEU 12 2.218 7.565 -1.952 76 HA LEU 12 HA LEU 12 1.141 4.962 -1.695 77 1HB LEU 12 HB2 LEU 12 2.066 6.378 -4.210 78 2HB LEU 12 HB1 LEU 12 1.002 4.977 -4.171 79 HG LEU 12 HG LEU 12 0.202 7.263 -2.445 80 1HD1 LEU 12 HD12 LEU 12 0.014 7.342 -5.478 81 2HD1 LEU 12 HD11 LEU 12 -0.797 8.461 -4.387 82 3HD1 LEU 12 HD13 LEU 12 0.961 8.439 -4.477 83 1HD2 LEU 12 HD22 LEU 12 -1.076 5.094 -2.794 84 2HD2 LEU 12 HD21 LEU 12 -2.006 6.551 -3.132 85 3HD2 LEU 12 HD23 LEU 12 -1.345 5.600 -4.458 86 H SER 13 HN SER 13 1.878 2.914 -2.271 87 HA SER 13 HA SER 13 4.828 2.698 -2.519 88 1HB SER 13 HB2 SER 13 4.693 0.618 -1.430 89 2HB SER 13 HB1 SER 13 3.333 1.490 -0.692 90 HG SER 13 HG1 SER 13 2.089 0.078 -1.613 91 HA PRO 14 HA PRO 14 4.471 1.294 -6.732 92 1HB PRO 14 HB2 PRO 14 6.511 -0.681 -6.626 93 2HB PRO 14 HB1 PRO 14 6.668 0.981 -7.193 94 1HG PRO 14 HG2 PRO 14 7.636 -0.192 -4.681 95 2HG PRO 14 HG1 PRO 14 8.001 1.394 -5.365 96 1HD PRO 14 HD1 PRO 14 6.308 0.857 -3.133 97 2HD PRO 14 HD2 PRO 14 6.510 2.409 -3.974 98 H ALA 15 HN ALA 15 4.585 -0.991 -4.094 99 HA ALA 15 HA ALA 15 3.641 -3.266 -5.636 100 1HB ALA 15 HB1 ALA 15 3.745 -2.735 -2.659 101 2HB ALA 15 HB3 ALA 15 3.255 -4.273 -3.363 102 3HB ALA 15 HB2 ALA 15 4.892 -3.674 -3.608 103 H ILE 16 HN ILE 16 2.108 -0.528 -5.227 104 HA ILE 16 HA ILE 16 -0.456 -1.526 -4.186 105 HB ILE 16 HB ILE 16 0.496 0.883 -3.960 106 1HG1 ILE 16 HG12 ILE 16 -2.349 0.411 -4.919 107 2HG1 ILE 16 HG11 ILE 16 -1.783 0.182 -3.268 108 1HG2 ILE 16 HG21 ILE 16 0.803 0.920 -6.550 109 2HG2 ILE 16 HG23 ILE 16 -0.924 1.263 -6.592 110 3HG2 ILE 16 HG22 ILE 16 0.173 2.364 -5.763 111 1HD1 ILE 16 HD3 ILE 16 -1.003 2.638 -3.377 112 2HD1 ILE 16 HD2 ILE 16 -1.995 2.767 -4.826 113 3HD1 ILE 16 HD1 ILE 16 -2.740 2.364 -3.282 114 NH1 ARG 17 NH2 ARG 17 0.119 3.450 -12.155 115 NH2 ARG 17 NH1 ARG 17 -1.855 2.307 -12.303 116 H ARG 17 HN ARG 17 1.159 -1.645 -7.109 117 HA ARG 17 HA ARG 17 -1.248 -1.462 -8.799 118 1HB ARG 17 HB2 ARG 17 1.642 -2.117 -9.406 119 2HB ARG 17 HB1 ARG 17 0.376 -2.093 -10.628 120 1HG ARG 17 HG2 ARG 17 0.517 0.293 -8.860 121 2HG ARG 17 HG1 ARG 17 1.855 0.093 -9.985 122 1HD ARG 17 HD2 ARG 17 0.448 0.206 -11.874 123 2HD ARG 17 HD1 ARG 17 -0.990 -0.212 -10.944 124 HE ARG 17 HE ARG 17 -0.273 2.179 -9.825 125 1HH1 ARG 17 HH21 ARG 17 0.997 3.586 -11.698 126 2HH1 ARG 17 HH22 ARG 17 -0.134 4.025 -12.934 127 1HH2 ARG 17 HH11 ARG 17 -2.455 1.588 -11.955 128 2HH2 ARG 17 HH12 ARG 17 -2.141 2.863 -13.083 129 NH1 ARG 18 NH2 ARG 18 1.958 -10.076 -10.588 130 NH2 ARG 18 NH1 ARG 18 0.953 -9.308 -12.490 131 H ARG 18 HN ARG 18 1.201 -3.958 -8.112 132 HA ARG 18 HA ARG 18 -0.380 -6.076 -9.284 133 1HB ARG 18 HB2 ARG 18 1.919 -6.243 -7.317 134 2HB ARG 18 HB1 ARG 18 1.293 -7.578 -8.279 135 1HG ARG 18 HG2 ARG 18 1.808 -5.364 -10.032 136 2HG ARG 18 HG1 ARG 18 3.239 -5.632 -9.042 137 1HD ARG 18 HD2 ARG 18 3.327 -7.030 -11.077 138 2HD ARG 18 HD1 ARG 18 3.185 -8.046 -9.644 139 HE ARG 18 HE ARG 18 0.591 -7.390 -10.783 140 1HH1 ARG 18 HH21 ARG 18 2.327 -9.888 -9.678 141 2HH1 ARG 18 HH22 ARG 18 1.982 -11.007 -10.953 142 1HH2 ARG 18 HH11 ARG 18 0.569 -8.543 -13.006 143 2HH2 ARG 18 HH12 ARG 18 0.960 -10.226 -12.888 144 H LEU 19 HN LEU 19 -1.195 -4.296 -6.789 145 HA LEU 19 HA LEU 19 -1.956 -6.482 -4.937 146 1HB LEU 19 HB2 LEU 19 -1.037 -4.207 -4.181 147 2HB LEU 19 HB1 LEU 19 -2.608 -3.552 -4.626 148 HG LEU 19 HG LEU 19 -3.407 -5.693 -3.167 149 1HD1 LEU 19 HD13 LEU 19 -0.940 -6.195 -2.717 150 2HD1 LEU 19 HD12 LEU 19 -0.906 -4.718 -1.758 151 3HD1 LEU 19 HD11 LEU 19 -1.954 -6.052 -1.285 152 1HD2 LEU 19 HD23 LEU 19 -2.569 -2.974 -2.100 153 2HD2 LEU 19 HD22 LEU 19 -4.128 -3.370 -2.815 154 3HD2 LEU 19 HD21 LEU 19 -3.660 -4.083 -1.275 155 H LEU 20 HN LEU 20 -3.698 -3.650 -6.207 156 HA LEU 20 HA LEU 20 -6.296 -4.710 -5.840 157 1HB LEU 20 HB2 LEU 20 -5.161 -2.622 -7.681 158 2HB LEU 20 HB1 LEU 20 -6.857 -3.080 -7.799 159 HG LEU 20 HG LEU 20 -5.790 -2.527 -5.065 160 1HD1 LEU 20 HD12 LEU 20 -6.247 -0.432 -7.208 161 2HD1 LEU 20 HD11 LEU 20 -6.323 -0.057 -5.489 162 3HD1 LEU 20 HD13 LEU 20 -4.821 -0.643 -6.196 163 1HD2 LEU 20 HD23 LEU 20 -8.179 -3.219 -5.704 164 2HD2 LEU 20 HD22 LEU 20 -8.037 -1.786 -4.691 165 3HD2 LEU 20 HD21 LEU 20 -8.344 -1.617 -6.417 166 H ALA 21 HN ALA 21 -3.937 -5.332 -8.298 167 HA ALA 21 HA ALA 21 -5.806 -6.475 -10.216 168 1HB ALA 21 HB3 ALA 21 -3.277 -5.580 -10.451 169 2HB ALA 21 HB2 ALA 21 -2.950 -7.299 -10.254 170 3HB ALA 21 HB1 ALA 21 -3.975 -6.744 -11.574 171 H GLU 22 HN GLU 22 -4.210 -7.575 -7.383 172 HA GLU 22 HA GLU 22 -4.446 -10.423 -8.070 173 1HB GLU 22 HB2 GLU 22 -2.601 -9.500 -6.626 174 2HB GLU 22 HB1 GLU 22 -3.808 -9.176 -5.387 175 1HG GLU 22 HG2 GLU 22 -4.413 -11.570 -5.334 176 2HG GLU 22 HG1 GLU 22 -3.230 -11.904 -6.596 177 H HIS 23 HN HIS 23 -6.025 -8.110 -5.906 178 HA HIS 23 HA HIS 23 -8.018 -10.153 -5.128 179 1HB HIS 23 HB2 HIS 23 -8.132 -7.264 -4.304 180 2HB HIS 23 HB1 HIS 23 -8.660 -8.691 -3.415 181 HD1 HIS 23 HD1 HIS 23 -6.460 -10.291 -2.920 182 HD2 HIS 23 HD2 HIS 23 -5.730 -6.330 -3.421 183 HE1 HIS 23 HE1 HIS 23 -4.281 -9.925 -1.914 184 H ASN 24 HN ASN 24 -7.746 -7.245 -7.060 185 HA ASN 24 HA ASN 24 -9.230 -6.293 -8.614 186 1HB ASN 24 HB2 ASN 24 -9.162 -8.771 -9.341 187 2HB ASN 24 HB1 ASN 24 -10.736 -8.903 -8.562 188 1HD2 ASN 24 HD22 ASN 24 -10.494 -6.257 -11.709 189 2HD2 ASN 24 HD21 ASN 24 -9.204 -6.356 -10.610 190 H LEU 25 HN LEU 25 -9.807 -5.349 -6.257 191 HA LEU 25 HA LEU 25 -12.721 -5.811 -5.770 192 1HB LEU 25 HB2 LEU 25 -10.435 -4.962 -4.053 193 2HB LEU 25 HB1 LEU 25 -12.028 -4.320 -3.669 194 HG LEU 25 HG LEU 25 -11.731 -7.262 -4.212 195 1HD1 LEU 25 HD13 LEU 25 -11.098 -5.852 -1.598 196 2HD1 LEU 25 HD12 LEU 25 -11.311 -7.590 -1.770 197 3HD1 LEU 25 HD11 LEU 25 -9.968 -6.785 -2.575 198 1HD2 LEU 25 HD23 LEU 25 -13.893 -5.742 -3.728 199 2HD2 LEU 25 HD22 LEU 25 -13.777 -7.397 -3.139 200 3HD2 LEU 25 HD21 LEU 25 -13.417 -6.051 -2.061 201 H ASP 26 HN ASP 26 -13.984 -3.849 -5.199 202 HA ASP 26 HA ASP 26 -13.264 -1.646 -7.059 203 1HB ASP 26 HB2 ASP 26 -15.674 -2.959 -6.471 204 2HB ASP 26 HB1 ASP 26 -15.840 -1.354 -5.763 205 H ALA 27 HN ALA 27 -12.007 -0.163 -6.082 206 HA ALA 27 HA ALA 27 -12.009 0.413 -3.281 207 1HB ALA 27 HB2 ALA 27 -10.777 1.531 -5.706 208 2HB ALA 27 HB1 ALA 27 -11.062 2.720 -4.439 209 3HB ALA 27 HB3 ALA 27 -10.087 1.293 -4.104 210 H SER 28 HN SER 28 -14.352 1.040 -5.539 211 HA SER 28 HA SER 28 -15.220 3.675 -4.976 212 1HB SER 28 HB2 SER 28 -16.164 1.669 -6.564 213 2HB SER 28 HB1 SER 28 -17.381 1.672 -5.273 214 HG SER 28 HG1 SER 28 -17.046 4.123 -5.560 215 H ALA 29 HN ALA 29 -16.058 0.630 -3.359 216 HA ALA 29 HA ALA 29 -17.710 1.922 -1.358 217 1HB ALA 29 HB2 ALA 29 -17.617 -0.594 -2.162 218 2HB ALA 29 HB1 ALA 29 -16.417 -0.737 -0.880 219 3HB ALA 29 HB3 ALA 29 -18.054 -0.210 -0.499 220 H ILE 30 HN ILE 30 -14.345 1.453 -1.765 221 HA ILE 30 HA ILE 30 -13.795 1.861 1.118 222 HB ILE 30 HB ILE 30 -11.815 1.558 -1.156 223 1HG1 ILE 30 HG12 ILE 30 -13.228 -0.413 -1.157 224 2HG1 ILE 30 HG11 ILE 30 -11.703 -0.852 -0.408 225 1HG2 ILE 30 HG21 ILE 30 -11.583 1.985 1.722 226 2HG2 ILE 30 HG23 ILE 30 -10.783 0.497 1.234 227 3HG2 ILE 30 HG22 ILE 30 -10.332 2.023 0.490 228 1HD1 ILE 30 HD2 ILE 30 -12.922 -0.203 1.835 229 2HD1 ILE 30 HD1 ILE 30 -14.389 -0.406 0.888 230 3HD1 ILE 30 HD3 ILE 30 -13.278 -1.755 1.090 231 H LYS 31 HN LYS 31 -14.226 3.974 1.593 232 HA LYS 31 HA LYS 31 -13.679 6.185 -0.150 233 1HB LYS 31 HB2 LYS 31 -14.265 5.903 2.780 234 2HB LYS 31 HB1 LYS 31 -13.777 7.466 2.133 235 1HG LYS 31 HG2 LYS 31 -15.651 7.579 0.682 236 2HG LYS 31 HG1 LYS 31 -15.977 5.855 0.831 237 1HD LYS 31 HD2 LYS 31 -17.576 7.230 2.163 238 2HD LYS 31 HD1 LYS 31 -16.628 6.149 3.177 239 1HE LYS 31 HE2 LYS 31 -16.841 8.597 3.964 240 2HE LYS 31 HE1 LYS 31 -15.222 7.911 3.931 241 1HZ LYS 31 HZ1 LYS 31 -16.283 9.356 1.594 242 2HZ LYS 31 HZ3 LYS 31 -15.610 10.204 2.902 243 3HZ LYS 31 HZ2 LYS 31 -14.667 9.084 2.042 244 H GLY 32 HN GLY 32 -11.578 6.148 -0.902 245 1HA GLY 32 HA2 GLY 32 -9.298 5.814 0.859 246 2HA GLY 32 HA1 GLY 32 -9.231 6.342 -0.820 247 H THR 33 HN THR 33 -8.537 7.288 2.220 248 HA THR 33 HA THR 33 -9.310 10.126 1.869 249 HB THR 33 HB THR 33 -8.116 10.274 4.202 250 HG1 THR 33 HG1 THR 33 -7.016 8.317 3.974 251 1HG2 THR 33 HG22 THR 33 -10.631 8.735 3.568 252 2HG2 THR 33 HG21 THR 33 -10.036 8.755 5.225 253 3HG2 THR 33 HG23 THR 33 -10.469 10.264 4.427 254 H GLY 34 HN GLY 34 -6.338 8.287 2.554 255 1HA GLY 34 HA2 GLY 34 -4.087 8.890 2.187 256 2HA GLY 34 HA1 GLY 34 -4.687 9.328 0.590 257 H VAL 35 HN VAL 35 -2.953 10.972 0.750 258 HA VAL 35 HA VAL 35 -2.805 13.060 2.601 259 HB VAL 35 HB VAL 35 -2.423 13.147 -0.401 260 1HG1 VAL 35 HG11 VAL 35 -2.186 15.228 1.719 261 2HG1 VAL 35 HG13 VAL 35 -0.867 15.145 0.556 262 3HG1 VAL 35 HG12 VAL 35 -2.517 15.415 0.000 263 1HG2 VAL 35 HG21 VAL 35 -0.971 11.615 1.013 264 2HG2 VAL 35 HG23 VAL 35 -0.084 12.855 0.132 265 3HG2 VAL 35 HG22 VAL 35 -0.395 13.051 1.854 266 H GLY 36 HN GLY 36 -5.113 12.580 0.013 267 1HA GLY 36 HA2 GLY 36 -7.104 14.225 1.210 268 2HA GLY 36 HA1 GLY 36 -6.279 15.175 -0.023 269 H GLY 37 HN GLY 37 -8.259 12.346 0.567 270 1HA GLY 37 HA2 GLY 37 -9.795 11.271 -0.853 271 2HA GLY 37 HA1 GLY 37 -9.596 12.616 -1.973 272 NH1 ARG 38 NH1 ARG 38 -4.185 7.563 -7.156 273 NH2 ARG 38 NH2 ARG 38 -3.860 9.691 -7.921 274 H ARG 38 HN ARG 38 -7.301 10.209 -0.716 275 HA ARG 38 HA ARG 38 -6.939 9.178 -3.487 276 1HB ARG 38 HB2 ARG 38 -5.215 10.943 -3.019 277 2HB ARG 38 HB1 ARG 38 -4.631 9.952 -1.687 278 1HG ARG 38 HG2 ARG 38 -3.358 8.813 -3.165 279 2HG ARG 38 HG1 ARG 38 -4.835 8.215 -3.913 280 1HD ARG 38 HD2 ARG 38 -4.924 10.252 -5.338 281 2HD ARG 38 HD1 ARG 38 -3.419 10.813 -4.609 282 HE ARG 38 HE ARG 38 -2.313 8.820 -5.627 283 1HH1 ARG 38 HH11 ARG 38 -4.094 6.895 -6.417 284 2HH1 ARG 38 HH12 ARG 38 -4.603 7.294 -8.024 285 1HH2 ARG 38 HH21 ARG 38 -3.524 10.618 -7.757 286 2HH2 ARG 38 HH22 ARG 38 -4.272 9.458 -8.803 287 H LEU 39 HN LEU 39 -6.793 7.017 -3.546 288 HA LEU 39 HA LEU 39 -7.078 5.467 -1.129 289 1HB LEU 39 HB2 LEU 39 -7.891 4.880 -3.497 290 2HB LEU 39 HB1 LEU 39 -6.239 4.366 -3.810 291 HG LEU 39 HG LEU 39 -6.636 3.090 -1.468 292 1HD1 LEU 39 HD12 LEU 39 -8.966 3.983 -1.297 293 2HD1 LEU 39 HD11 LEU 39 -9.365 3.155 -2.798 294 3HD1 LEU 39 HD13 LEU 39 -8.926 2.225 -1.370 295 1HD2 LEU 39 HD23 LEU 39 -7.582 2.144 -4.194 296 2HD2 LEU 39 HD22 LEU 39 -5.934 2.039 -3.583 297 3HD2 LEU 39 HD21 LEU 39 -7.214 1.091 -2.832 298 H THR 40 HN THR 40 -5.605 4.109 -0.114 299 HA THR 40 HA THR 40 -2.772 4.237 -1.027 300 HB THR 40 HB THR 40 -1.988 4.857 1.216 301 HG1 THR 40 HG1 THR 40 -4.731 4.984 1.909 302 1HG2 THR 40 HG22 THR 40 -3.272 6.653 -0.354 303 2HG2 THR 40 HG21 THR 40 -4.378 6.646 1.017 304 3HG2 THR 40 HG23 THR 40 -2.687 7.079 1.252 305 NH1 ARG 41 NH1 ARG 41 2.950 -2.770 1.959 306 NH2 ARG 41 NH2 ARG 41 1.984 -3.864 0.201 307 H ARG 41 HN ARG 41 -1.793 2.974 1.356 308 HA ARG 41 HA ARG 41 -2.644 0.219 0.739 309 1HB ARG 41 HB2 ARG 41 -0.251 0.685 0.935 310 2HB ARG 41 HB1 ARG 41 -0.484 1.284 2.574 311 1HG ARG 41 HG2 ARG 41 -1.101 -0.878 3.383 312 2HG ARG 41 HG1 ARG 41 -1.312 -1.509 1.753 313 1HD ARG 41 HD2 ARG 41 1.376 -0.396 2.341 314 2HD ARG 41 HD1 ARG 41 0.961 -1.869 3.216 315 HE ARG 41 HE ARG 41 0.409 -1.968 0.333 316 1HH1 ARG 41 HH11 ARG 41 2.916 -2.027 2.628 317 2HH1 ARG 41 HH12 ARG 41 3.722 -3.404 1.957 318 1HH2 ARG 41 HH21 ARG 41 1.228 -3.942 -0.448 319 2HH2 ARG 41 HH22 ARG 41 2.740 -4.519 0.168 320 H GLU 42 HN GLU 42 -2.688 2.472 3.447 321 HA GLU 42 HA GLU 42 -3.841 0.528 5.280 322 1HB GLU 42 HB2 GLU 42 -4.365 2.959 6.409 323 2HB GLU 42 HB1 GLU 42 -2.858 2.083 6.616 324 1HG GLU 42 HG2 GLU 42 -3.286 3.963 4.283 325 2HG GLU 42 HG1 GLU 42 -2.693 4.544 5.837 326 H ASP 43 HN ASP 43 -5.090 1.731 2.615 327 HA ASP 43 HA ASP 43 -7.732 2.498 3.726 328 1HB ASP 43 HB2 ASP 43 -6.637 2.497 0.902 329 2HB ASP 43 HB1 ASP 43 -8.283 2.966 1.316 330 H VAL 44 HN VAL 44 -6.470 0.246 1.267 331 HA VAL 44 HA VAL 44 -8.930 -1.289 1.203 332 HB VAL 44 HB VAL 44 -6.255 -2.336 0.302 333 1HG1 VAL 44 HG11 VAL 44 -8.384 -3.712 0.185 334 2HG1 VAL 44 HG13 VAL 44 -9.023 -2.508 -0.929 335 3HG1 VAL 44 HG12 VAL 44 -7.604 -3.451 -1.371 336 1HG2 VAL 44 HG23 VAL 44 -7.791 0.016 -0.697 337 2HG2 VAL 44 HG22 VAL 44 -6.065 -0.317 -0.797 338 3HG2 VAL 44 HG21 VAL 44 -7.179 -1.098 -1.915 339 H GLU 45 HN GLU 45 -5.839 -1.594 2.854 340 HA GLU 45 HA GLU 45 -5.937 -4.193 3.833 341 1HB GLU 45 HB2 GLU 45 -4.083 -2.726 4.376 342 2HB GLU 45 HB1 GLU 45 -5.141 -1.673 5.310 343 1HG GLU 45 HG2 GLU 45 -5.478 -3.335 6.995 344 2HG GLU 45 HG1 GLU 45 -4.811 -4.608 5.976 345 H LYS 46 HN LYS 46 -7.978 -1.512 4.665 346 HA LYS 46 HA LYS 46 -9.111 -2.833 7.025 347 1HB LYS 46 HB2 LYS 46 -8.924 -0.243 6.384 348 2HB LYS 46 HB1 LYS 46 -10.504 -0.560 5.678 349 1HG LYS 46 HG2 LYS 46 -11.136 -0.026 7.849 350 2HG LYS 46 HG1 LYS 46 -10.931 -1.765 8.017 351 1HD LYS 46 HD2 LYS 46 -8.606 -1.405 8.812 352 2HD LYS 46 HD1 LYS 46 -8.825 0.333 8.653 353 1HE LYS 46 HE2 LYS 46 -10.865 0.036 10.210 354 2HE LYS 46 HE1 LYS 46 -10.205 -1.554 10.568 355 1HZ LYS 46 HZ2 LYS 46 -8.400 0.734 10.736 356 2HZ LYS 46 HZ1 LYS 46 -9.562 0.555 11.962 357 3HZ LYS 46 HZ3 LYS 46 -8.443 -0.687 11.664 358 H HIS 47 HN HIS 47 -9.223 -4.014 4.233 359 HA HIS 47 HA HIS 47 -12.121 -4.685 4.325 360 1HB HIS 47 HB2 HIS 47 -11.387 -2.887 2.521 361 2HB HIS 47 HB1 HIS 47 -10.841 -4.314 1.645 362 HD1 HIS 47 HD1 HIS 47 -13.955 -3.113 3.267 363 HD2 HIS 47 HD2 HIS 47 -12.827 -5.664 0.321 364 HE1 HIS 47 HE1 HIS 47 -16.033 -3.864 2.262 365 H LEU 48 HN LEU 48 -8.951 -5.418 2.922 366 HA LEU 48 HA LEU 48 -9.416 -7.945 1.846 367 1HB LEU 48 HB2 LEU 48 -7.059 -6.742 3.258 368 2HB LEU 48 HB1 LEU 48 -7.011 -8.439 2.796 369 HG LEU 48 HG LEU 48 -7.941 -6.469 0.744 370 1HD1 LEU 48 HD12 LEU 48 -5.135 -6.714 1.820 371 2HD1 LEU 48 HD11 LEU 48 -5.398 -6.333 0.122 372 3HD1 LEU 48 HD13 LEU 48 -6.019 -5.260 1.373 373 1HD2 LEU 48 HD23 LEU 48 -7.886 -8.932 0.342 374 2HD2 LEU 48 HD22 LEU 48 -6.805 -8.065 -0.743 375 3HD2 LEU 48 HD21 LEU 48 -6.153 -8.926 0.648 376 H ALA 49 HN ALA 49 -8.950 -10.100 2.752 377 HA ALA 49 HA ALA 49 -9.121 -10.435 5.654 378 1HB ALA 49 HB3 ALA 49 -11.515 -10.002 4.609 379 2HB ALA 49 HB2 ALA 49 -11.381 -11.696 4.152 380 3HB ALA 49 HB1 ALA 49 -11.291 -11.233 5.847 381 H LYS 50 HN LYS 50 -8.350 -11.483 2.585 382 HA LYS 50 HA LYS 50 -8.158 -14.343 3.357 383 1HB LYS 50 HB2 LYS 50 -8.906 -13.304 1.016 384 2HB LYS 50 HB1 LYS 50 -7.171 -13.333 0.724 385 1HG LYS 50 HG2 LYS 50 -7.728 -15.471 0.010 386 2HG LYS 50 HG1 LYS 50 -7.397 -15.803 1.705 387 1HD LYS 50 HD2 LYS 50 -9.820 -15.527 2.210 388 2HD LYS 50 HD1 LYS 50 -10.131 -15.246 0.502 389 1HE LYS 50 HE2 LYS 50 -9.029 -17.507 0.060 390 2HE LYS 50 HE1 LYS 50 -9.085 -17.777 1.798 391 1HZ LYS 50 HZ1 LYS 50 -11.425 -17.221 0.062 392 2HZ LYS 50 HZ3 LYS 50 -10.993 -18.737 0.692 393 3HZ LYS 50 HZ2 LYS 50 -11.474 -17.489 1.738 394 H ALA 51 HN ALA 51 -6.223 -11.511 2.993 395 HA ALA 51 HA ALA 51 -3.663 -12.605 2.536 396 1HB ALA 51 HB2 ALA 51 -4.710 -10.099 3.270 397 2HB ALA 51 HB1 ALA 51 -3.534 -10.501 4.518 398 3HB ALA 51 HB3 ALA 51 -3.045 -10.459 2.827 Raw file had 398 H/Q atoms Start of MODEL 13 1 OH TYR 1 OH TYR 1 2.708 12.817 -30.328 2 1H TYR 1 HT3 TYR 1 4.950 11.281 -23.570 3 2H TYR 1 HT2 TYR 1 4.702 11.561 -25.226 4 3H TYR 1 HT1 TYR 1 5.176 12.837 -24.210 5 HA TYR 1 HA TYR 1 2.993 13.316 -24.263 6 1HB TYR 1 HB2 TYR 1 2.552 10.354 -24.714 7 2HB TYR 1 HB1 TYR 1 1.239 11.510 -24.519 8 HD1 TYR 1 HD2 TYR 1 0.870 13.273 -26.216 9 HD2 TYR 1 HD1 TYR 1 3.920 10.353 -26.729 10 HE1 TYR 1 HE2 TYR 1 1.062 13.889 -28.581 11 HE2 TYR 1 HE1 TYR 1 4.112 10.970 -29.094 12 HH TYR 1 HH TYR 1 2.099 13.539 -30.496 13 H ALA 2 HN ALA 2 1.527 10.685 -22.931 14 HA ALA 2 HA ALA 2 1.720 11.849 -20.234 15 1HB ALA 2 HB3 ALA 2 -0.449 11.045 -21.295 16 2HB ALA 2 HB2 ALA 2 0.153 9.404 -21.073 17 3HB ALA 2 HB1 ALA 2 -0.131 10.434 -19.674 18 H SER 3 HN SER 3 4.039 11.244 -20.069 19 HA SER 3 HA SER 3 4.277 8.651 -18.706 20 1HB SER 3 HB2 SER 3 6.001 9.312 -21.110 21 2HB SER 3 HB1 SER 3 6.177 7.884 -20.070 22 HG SER 3 HG1 SER 3 4.716 7.853 -22.074 23 H LEU 4 HN LEU 4 6.751 10.654 -20.147 24 HA LEU 4 HA LEU 4 8.527 10.791 -18.042 25 1HB LEU 4 HB2 LEU 4 9.098 13.135 -18.907 26 2HB LEU 4 HB1 LEU 4 9.163 11.829 -20.084 27 HG LEU 4 HG LEU 4 6.486 13.007 -19.851 28 1HD1 LEU 4 HD11 LEU 4 8.812 14.722 -20.789 29 2HD1 LEU 4 HD13 LEU 4 7.113 15.111 -21.039 30 3HD1 LEU 4 HD12 LEU 4 7.772 15.054 -19.408 31 1HD2 LEU 4 HD21 LEU 4 7.408 11.443 -21.640 32 2HD2 LEU 4 HD23 LEU 4 6.603 12.883 -22.255 33 3HD2 LEU 4 HD22 LEU 4 8.361 12.802 -22.225 34 H GLU 5 HN GLU 5 8.600 11.683 -16.067 35 HA GLU 5 HA GLU 5 6.397 12.525 -14.621 36 1HB GLU 5 HB2 GLU 5 8.068 13.834 -13.192 37 2HB GLU 5 HB1 GLU 5 8.421 12.127 -13.432 38 1HG GLU 5 HG2 GLU 5 10.330 12.587 -14.572 39 2HG GLU 5 HG1 GLU 5 9.532 13.802 -15.566 40 H GLU 6 HN GLU 6 5.005 13.888 -15.723 41 HA GLU 6 HA GLU 6 5.875 16.358 -16.956 42 1HB GLU 6 HB2 GLU 6 3.363 16.863 -16.891 43 2HB GLU 6 HB1 GLU 6 3.848 15.425 -17.780 44 1HG GLU 6 HG2 GLU 6 3.075 13.971 -16.112 45 2HG GLU 6 HG1 GLU 6 3.190 15.197 -14.853 46 H GLN 7 HN GLN 7 4.182 18.295 -16.079 47 HA GLN 7 HA GLN 7 5.452 19.073 -13.557 48 1HB GLN 7 HB2 GLN 7 3.359 20.486 -15.231 49 2HB GLN 7 HB1 GLN 7 4.239 21.199 -13.884 50 1HG GLN 7 HG2 GLN 7 6.377 20.475 -15.200 51 2HG GLN 7 HG1 GLN 7 5.291 20.350 -16.581 52 1HE2 GLN 7 HE22 GLN 7 5.844 23.790 -17.120 53 2HE2 GLN 7 HE21 GLN 7 5.977 22.212 -17.733 54 H ASN 8 HN ASN 8 4.412 17.198 -12.411 55 HA ASN 8 HA ASN 8 1.897 18.149 -11.159 56 1HB ASN 8 HB2 ASN 8 1.696 16.297 -13.125 57 2HB ASN 8 HB1 ASN 8 1.962 15.242 -11.739 58 1HD2 ASN 8 HD22 ASN 8 -0.996 16.983 -10.116 59 2HD2 ASN 8 HD21 ASN 8 0.669 17.032 -9.792 60 H ASN 9 HN ASN 9 4.869 16.470 -11.049 61 HA ASN 9 HA ASN 9 5.995 15.359 -9.296 62 1HB ASN 9 HB2 ASN 9 4.443 17.422 -7.706 63 2HB ASN 9 HB1 ASN 9 5.891 16.577 -7.161 64 1HD2 ASN 9 HD22 ASN 9 7.779 18.263 -9.948 65 2HD2 ASN 9 HD21 ASN 9 7.374 16.648 -9.620 66 H ASP 10 HN ASP 10 4.687 13.413 -9.661 67 HA ASP 10 HA ASP 10 3.175 12.728 -7.205 68 1HB ASP 10 HB2 ASP 10 1.235 11.976 -8.338 69 2HB ASP 10 HB1 ASP 10 1.601 13.525 -9.091 70 H ALA 11 HN ALA 11 3.366 10.593 -6.625 71 HA ALA 11 HA ALA 11 4.474 8.645 -8.539 72 1HB ALA 11 HB3 ALA 11 6.048 9.895 -6.351 73 2HB ALA 11 HB2 ALA 11 6.223 8.155 -6.548 74 3HB ALA 11 HB1 ALA 11 6.594 9.234 -7.889 75 H LEU 12 HN LEU 12 3.034 7.052 -8.252 76 HA LEU 12 HA LEU 12 1.993 6.482 -5.541 77 1HB LEU 12 HB2 LEU 12 1.205 5.756 -8.327 78 2HB LEU 12 HB1 LEU 12 0.731 4.669 -7.028 79 HG LEU 12 HG LEU 12 0.284 7.619 -6.682 80 1HD1 LEU 12 HD11 LEU 12 -1.358 5.720 -8.379 81 2HD1 LEU 12 HD13 LEU 12 -2.030 7.195 -7.691 82 3HD1 LEU 12 HD12 LEU 12 -0.704 7.287 -8.845 83 1HD2 LEU 12 HD22 LEU 12 -0.115 5.567 -5.017 84 2HD2 LEU 12 HD21 LEU 12 -1.232 6.926 -5.066 85 3HD2 LEU 12 HD23 LEU 12 -1.620 5.436 -5.920 86 H SER 13 HN SER 13 2.018 4.306 -4.689 87 HA SER 13 HA SER 13 4.580 3.080 -4.797 88 1HB SER 13 HB2 SER 13 2.123 2.724 -3.343 89 2HB SER 13 HB1 SER 13 2.775 1.147 -3.833 90 HG SER 13 HG1 SER 13 4.123 1.511 -2.243 91 HA PRO 14 HA PRO 14 3.727 0.901 -8.712 92 1HB PRO 14 HB2 PRO 14 6.159 -0.609 -8.464 93 2HB PRO 14 HB1 PRO 14 5.813 0.723 -9.569 94 1HG PRO 14 HG2 PRO 14 7.521 0.773 -7.239 95 2HG PRO 14 HG1 PRO 14 7.153 2.111 -8.329 96 1HD PRO 14 HD1 PRO 14 6.204 1.701 -5.625 97 2HD PRO 14 HD2 PRO 14 5.868 3.070 -6.706 98 H ALA 15 HN ALA 15 4.068 -0.257 -5.574 99 HA ALA 15 HA ALA 15 3.524 -3.079 -6.329 100 1HB ALA 15 HB1 ALA 15 4.672 -1.715 -4.004 101 2HB ALA 15 HB3 ALA 15 3.505 -2.959 -3.566 102 3HB ALA 15 HB2 ALA 15 4.901 -3.372 -4.556 103 H ILE 16 HN ILE 16 1.844 -0.276 -5.654 104 HA ILE 16 HA ILE 16 -0.370 -1.486 -4.174 105 HB ILE 16 HB ILE 16 0.414 1.018 -4.230 106 1HG1 ILE 16 HG12 ILE 16 -2.516 0.228 -4.383 107 2HG1 ILE 16 HG11 ILE 16 -1.513 0.149 -2.939 108 1HG2 ILE 16 HG22 ILE 16 0.022 0.972 -6.810 109 2HG2 ILE 16 HG21 ILE 16 -1.679 1.154 -6.394 110 3HG2 ILE 16 HG23 ILE 16 -0.517 2.384 -5.906 111 1HD1 ILE 16 HD3 ILE 16 -1.061 2.662 -3.322 112 2HD1 ILE 16 HD2 ILE 16 -2.409 2.610 -4.455 113 3HD1 ILE 16 HD1 ILE 16 -2.672 2.224 -2.757 114 NH1 ARG 17 NH2 ARG 17 -2.027 2.518 -12.936 115 NH2 ARG 17 NH1 ARG 17 0.038 2.241 -13.874 116 H ARG 17 HN ARG 17 0.507 -1.019 -7.486 117 HA ARG 17 HA ARG 17 -2.158 -1.299 -8.592 118 1HB ARG 17 HB2 ARG 17 0.613 -1.590 -9.756 119 2HB ARG 17 HB1 ARG 17 -0.839 -1.848 -10.715 120 1HG ARG 17 HG2 ARG 17 -1.627 0.431 -10.109 121 2HG ARG 17 HG1 ARG 17 -0.145 0.687 -9.194 122 1HD ARG 17 HD2 ARG 17 1.208 0.550 -11.177 123 2HD ARG 17 HD1 ARG 17 -0.142 -0.058 -12.134 124 HE ARG 17 HE ARG 17 -0.137 2.713 -11.003 125 1HH1 ARG 17 HH21 ARG 17 -2.603 2.520 -12.119 126 2HH1 ARG 17 HH22 ARG 17 -2.427 2.719 -13.831 127 1HH2 ARG 17 HH11 ARG 17 1.009 2.035 -13.761 128 2HH2 ARG 17 HH12 ARG 17 -0.328 2.437 -14.784 129 NH1 ARG 18 NH1 ARG 18 4.502 -6.501 -6.161 130 NH2 ARG 18 NH2 ARG 18 6.150 -6.162 -7.706 131 H ARG 18 HN ARG 18 0.574 -3.526 -8.162 132 HA ARG 18 HA ARG 18 -0.775 -5.822 -9.241 133 1HB ARG 18 HB2 ARG 18 1.457 -5.740 -7.195 134 2HB ARG 18 HB1 ARG 18 1.014 -7.119 -8.194 135 1HG ARG 18 HG2 ARG 18 1.527 -5.794 -10.231 136 2HG ARG 18 HG1 ARG 18 2.000 -4.435 -9.218 137 1HD ARG 18 HD2 ARG 18 3.273 -7.154 -8.861 138 2HD ARG 18 HD1 ARG 18 3.883 -6.014 -10.061 139 HE ARG 18 HE ARG 18 3.924 -4.415 -7.925 140 1HH1 ARG 18 HH11 ARG 18 3.550 -6.372 -5.882 141 2HH1 ARG 18 HH12 ARG 18 5.134 -6.997 -5.567 142 1HH2 ARG 18 HH21 ARG 18 6.434 -5.780 -8.585 143 2HH2 ARG 18 HH22 ARG 18 6.810 -6.653 -7.137 144 H LEU 19 HN LEU 19 -1.467 -4.056 -6.538 145 HA LEU 19 HA LEU 19 -2.197 -6.279 -4.770 146 1HB LEU 19 HB2 LEU 19 -1.461 -3.961 -4.003 147 2HB LEU 19 HB1 LEU 19 -3.047 -3.392 -4.510 148 HG LEU 19 HG LEU 19 -3.793 -5.550 -3.054 149 1HD1 LEU 19 HD13 LEU 19 -1.399 -6.029 -2.478 150 2HD1 LEU 19 HD12 LEU 19 -1.313 -4.464 -1.676 151 3HD1 LEU 19 HD11 LEU 19 -2.389 -5.712 -1.056 152 1HD2 LEU 19 HD22 LEU 19 -3.111 -2.790 -1.979 153 2HD2 LEU 19 HD21 LEU 19 -4.623 -3.251 -2.757 154 3HD2 LEU 19 HD23 LEU 19 -4.191 -3.938 -1.194 155 H LEU 20 HN LEU 20 -4.034 -3.710 -6.423 156 HA LEU 20 HA LEU 20 -6.611 -4.780 -5.915 157 1HB LEU 20 HB2 LEU 20 -5.648 -3.154 -8.282 158 2HB LEU 20 HB1 LEU 20 -7.338 -3.420 -7.869 159 HG LEU 20 HG LEU 20 -5.589 -2.419 -5.676 160 1HD1 LEU 20 HD11 LEU 20 -6.392 -0.766 -8.091 161 2HD1 LEU 20 HD13 LEU 20 -5.920 -0.058 -6.549 162 3HD1 LEU 20 HD12 LEU 20 -4.765 -1.017 -7.470 163 1HD2 LEU 20 HD21 LEU 20 -8.116 -2.877 -5.608 164 2HD2 LEU 20 HD23 LEU 20 -7.603 -1.295 -5.031 165 3HD2 LEU 20 HD22 LEU 20 -8.297 -1.463 -6.640 166 H ALA 21 HN ALA 21 -4.223 -5.588 -8.331 167 HA ALA 21 HA ALA 21 -6.048 -7.211 -9.928 168 1HB ALA 21 HB1 ALA 21 -3.142 -6.576 -9.949 169 2HB ALA 21 HB3 ALA 21 -3.633 -8.083 -10.715 170 3HB ALA 21 HB2 ALA 21 -4.304 -6.553 -11.271 171 H GLU 22 HN GLU 22 -4.565 -7.634 -6.963 172 HA GLU 22 HA GLU 22 -4.271 -10.570 -7.262 173 1HB GLU 22 HB2 GLU 22 -2.684 -8.931 -5.942 174 2HB GLU 22 HB1 GLU 22 -3.881 -9.119 -4.667 175 1HG GLU 22 HG2 GLU 22 -2.403 -10.891 -4.217 176 2HG GLU 22 HG1 GLU 22 -3.641 -11.686 -5.186 177 H HIS 23 HN HIS 23 -6.105 -8.214 -5.349 178 HA HIS 23 HA HIS 23 -7.854 -10.402 -4.359 179 1HB HIS 23 HB2 HIS 23 -8.155 -7.499 -3.630 180 2HB HIS 23 HB1 HIS 23 -8.564 -8.923 -2.679 181 HD1 HIS 23 HD1 HIS 23 -6.116 -10.394 -2.477 182 HD2 HIS 23 HD2 HIS 23 -5.944 -6.340 -2.546 183 HE1 HIS 23 HE1 HIS 23 -3.972 -9.844 -1.480 184 H ASN 24 HN ASN 24 -7.791 -7.793 -6.613 185 HA ASN 24 HA ASN 24 -9.358 -7.162 -8.249 186 1HB ASN 24 HB2 ASN 24 -9.696 -9.817 -8.066 187 2HB ASN 24 HB1 ASN 24 -11.268 -9.306 -7.456 188 1HD2 ASN 24 HD22 ASN 24 -10.331 -8.759 -11.389 189 2HD2 ASN 24 HD21 ASN 24 -9.155 -9.294 -10.288 190 H LEU 25 HN LEU 25 -9.437 -6.015 -5.664 191 HA LEU 25 HA LEU 25 -12.339 -5.722 -5.085 192 1HB LEU 25 HB2 LEU 25 -9.815 -5.134 -3.584 193 2HB LEU 25 HB1 LEU 25 -11.269 -4.238 -3.169 194 HG LEU 25 HG LEU 25 -11.167 -7.272 -3.345 195 1HD1 LEU 25 HD13 LEU 25 -9.647 -6.371 -1.570 196 2HD1 LEU 25 HD12 LEU 25 -11.020 -5.517 -0.872 197 3HD1 LEU 25 HD11 LEU 25 -11.002 -7.277 -0.906 198 1HD2 LEU 25 HD22 LEU 25 -13.290 -5.323 -2.988 199 2HD2 LEU 25 HD21 LEU 25 -13.413 -7.072 -3.135 200 3HD2 LEU 25 HD23 LEU 25 -13.156 -6.337 -1.558 201 H ASP 26 HN ASP 26 -13.379 -3.732 -5.189 202 HA ASP 26 HA ASP 26 -12.114 -1.790 -7.019 203 1HB ASP 26 HB2 ASP 26 -14.683 -2.724 -6.804 204 2HB ASP 26 HB1 ASP 26 -14.797 -1.175 -5.973 205 H ALA 27 HN ALA 27 -11.465 0.226 -6.451 206 HA ALA 27 HA ALA 27 -11.313 0.825 -3.573 207 1HB ALA 27 HB3 ALA 27 -9.961 1.726 -6.030 208 2HB ALA 27 HB2 ALA 27 -10.243 3.006 -4.854 209 3HB ALA 27 HB1 ALA 27 -9.330 1.573 -4.393 210 H SER 28 HN SER 28 -13.219 1.711 -6.299 211 HA SER 28 HA SER 28 -14.103 4.297 -5.563 212 1HB SER 28 HB2 SER 28 -15.344 2.038 -7.117 213 2HB SER 28 HB1 SER 28 -16.296 3.491 -6.756 214 HG SER 28 HG1 SER 28 -15.188 4.401 -8.287 215 H ALA 29 HN ALA 29 -14.921 1.162 -4.288 216 HA ALA 29 HA ALA 29 -17.204 2.190 -2.749 217 1HB ALA 29 HB3 ALA 29 -16.883 -0.211 -3.710 218 2HB ALA 29 HB2 ALA 29 -15.885 -0.473 -2.282 219 3HB ALA 29 HB1 ALA 29 -17.582 -0.035 -2.102 220 H ILE 30 HN ILE 30 -13.813 1.776 -2.346 221 HA ILE 30 HA ILE 30 -13.984 1.963 0.601 222 HB ILE 30 HB ILE 30 -11.524 1.916 -1.171 223 1HG1 ILE 30 HG12 ILE 30 -12.796 -0.110 -1.589 224 2HG1 ILE 30 HG11 ILE 30 -11.441 -0.528 -0.554 225 1HG2 ILE 30 HG22 ILE 30 -11.963 2.152 1.708 226 2HG2 ILE 30 HG21 ILE 30 -10.973 0.752 1.319 227 3HG2 ILE 30 HG23 ILE 30 -10.479 2.353 0.787 228 1HD1 ILE 30 HD2 ILE 30 -13.153 -0.080 1.404 229 2HD1 ILE 30 HD1 ILE 30 -14.363 -0.308 0.149 230 3HD1 ILE 30 HD3 ILE 30 -13.231 -1.602 0.525 231 H LYS 31 HN LYS 31 -13.744 3.817 1.702 232 HA LYS 31 HA LYS 31 -13.342 6.303 0.160 233 1HB LYS 31 HB2 LYS 31 -13.977 5.893 3.094 234 2HB LYS 31 HB1 LYS 31 -14.001 7.433 2.244 235 1HG LYS 31 HG2 LYS 31 -15.568 5.585 0.729 236 2HG LYS 31 HG1 LYS 31 -16.083 5.469 2.407 237 1HD LYS 31 HD2 LYS 31 -16.329 7.939 2.491 238 2HD LYS 31 HD1 LYS 31 -15.840 8.037 0.803 239 1HE LYS 31 HE2 LYS 31 -17.779 6.768 0.097 240 2HE LYS 31 HE1 LYS 31 -18.209 6.405 1.763 241 1HZ LYS 31 HZ2 LYS 31 -18.083 9.104 1.740 242 2HZ LYS 31 HZ1 LYS 31 -18.730 8.758 0.208 243 3HZ LYS 31 HZ3 LYS 31 -19.505 8.184 1.606 244 H GLY 32 HN GLY 32 -11.813 7.928 0.866 245 1HA GLY 32 HA2 GLY 32 -9.271 6.685 1.730 246 2HA GLY 32 HA1 GLY 32 -9.446 8.296 1.038 247 H THR 33 HN THR 33 -7.899 7.886 3.289 248 HA THR 33 HA THR 33 -9.410 9.501 5.265 249 HB THR 33 HB THR 33 -8.251 7.940 7.076 250 HG1 THR 33 HG1 THR 33 -7.169 6.491 5.941 251 1HG2 THR 33 HG23 THR 33 -10.776 8.070 6.530 252 2HG2 THR 33 HG22 THR 33 -10.492 6.729 5.424 253 3HG2 THR 33 HG21 THR 33 -10.204 6.524 7.149 254 H GLY 34 HN GLY 34 -7.115 9.789 3.317 255 1HA GLY 34 HA2 GLY 34 -4.779 10.217 5.037 256 2HA GLY 34 HA1 GLY 34 -4.878 10.587 3.318 257 H VAL 35 HN VAL 35 -3.809 12.601 3.895 258 HA VAL 35 HA VAL 35 -5.204 14.538 5.567 259 HB VAL 35 HB VAL 35 -2.954 14.974 3.584 260 1HG1 VAL 35 HG12 VAL 35 -4.530 16.756 5.200 261 2HG1 VAL 35 HG11 VAL 35 -2.889 16.721 5.837 262 3HG1 VAL 35 HG13 VAL 35 -3.171 17.150 4.152 263 1HG2 VAL 35 HG23 VAL 35 -2.908 14.399 6.568 264 2HG2 VAL 35 HG22 VAL 35 -2.377 13.294 5.304 265 3HG2 VAL 35 HG21 VAL 35 -1.500 14.795 5.589 266 H GLY 36 HN GLY 36 -7.217 13.998 4.126 267 1HA GLY 36 HA2 GLY 36 -8.357 16.108 2.966 268 2HA GLY 36 HA1 GLY 36 -7.258 15.655 1.667 269 H GLY 37 HN GLY 37 -7.527 12.785 2.355 270 1HA GLY 37 HA2 GLY 37 -9.614 11.293 2.421 271 2HA GLY 37 HA1 GLY 37 -10.234 12.339 1.149 272 NH1 ARG 38 NH2 ARG 38 -1.522 14.248 -0.031 273 NH2 ARG 38 NH1 ARG 38 -3.078 15.916 -0.177 274 H ARG 38 HN ARG 38 -6.867 11.725 1.082 275 HA ARG 38 HA ARG 38 -6.984 10.518 -1.516 276 1HB ARG 38 HB2 ARG 38 -4.834 10.914 0.539 277 2HB ARG 38 HB1 ARG 38 -4.519 9.887 -0.855 278 1HG ARG 38 HG2 ARG 38 -4.938 11.673 -2.390 279 2HG ARG 38 HG1 ARG 38 -5.666 12.674 -1.139 280 1HD ARG 38 HD2 ARG 38 -2.928 11.821 -0.484 281 2HD ARG 38 HD1 ARG 38 -3.019 12.812 -1.939 282 HE ARG 38 HE ARG 38 -4.539 13.887 0.322 283 1HH1 ARG 38 HH21 ARG 38 -1.315 13.271 0.002 284 2HH1 ARG 38 HH22 ARG 38 -0.781 14.918 0.011 285 1HH2 ARG 38 HH11 ARG 38 -4.038 16.187 -0.254 286 2HH2 ARG 38 HH12 ARG 38 -2.363 16.613 -0.138 287 H LEU 39 HN LEU 39 -6.268 8.356 -2.095 288 HA LEU 39 HA LEU 39 -7.312 6.355 -0.172 289 1HB LEU 39 HB2 LEU 39 -8.256 6.175 -2.377 290 2HB LEU 39 HB1 LEU 39 -6.669 6.240 -3.128 291 HG LEU 39 HG LEU 39 -6.082 4.056 -2.268 292 1HD1 LEU 39 HD11 LEU 39 -8.582 4.431 -0.608 293 2HD1 LEU 39 HD13 LEU 39 -7.918 2.827 -0.901 294 3HD1 LEU 39 HD12 LEU 39 -6.957 4.037 -0.059 295 1HD2 LEU 39 HD23 LEU 39 -7.984 4.427 -4.146 296 2HD2 LEU 39 HD22 LEU 39 -7.456 2.824 -3.646 297 3HD2 LEU 39 HD21 LEU 39 -8.927 3.516 -2.972 298 H THR 40 HN THR 40 -5.788 5.669 1.220 299 HA THR 40 HA THR 40 -3.002 5.307 0.267 300 HB THR 40 HB THR 40 -2.578 4.856 2.762 301 HG1 THR 40 HG1 THR 40 -5.287 4.863 2.513 302 1HG2 THR 40 HG21 THR 40 -3.616 7.383 1.580 303 2HG2 THR 40 HG23 THR 40 -3.693 7.292 3.336 304 3HG2 THR 40 HG22 THR 40 -2.147 7.118 2.513 305 NH1 ARG 41 NH2 ARG 41 2.127 -1.398 -1.380 306 NH2 ARG 41 NH1 ARG 41 1.385 -3.496 -0.861 307 H ARG 41 HN ARG 41 -2.173 3.272 1.948 308 HA ARG 41 HA ARG 41 -3.439 0.941 0.618 309 1HB ARG 41 HB2 ARG 41 -0.942 1.283 0.567 310 2HB ARG 41 HB1 ARG 41 -0.928 1.011 2.306 311 1HG ARG 41 HG2 ARG 41 -1.856 -1.222 2.019 312 2HG ARG 41 HG1 ARG 41 -2.070 -0.952 0.293 313 1HD ARG 41 HD2 ARG 41 0.667 -0.377 1.035 314 2HD ARG 41 HD1 ARG 41 0.227 -1.993 1.584 315 HE ARG 41 HE ARG 41 -0.693 -1.656 -1.101 316 1HH1 ARG 41 HH21 ARG 41 1.958 -0.413 -1.409 317 2HH1 ARG 41 HH22 ARG 41 2.999 -1.766 -1.704 318 1HH2 ARG 41 HH11 ARG 41 0.660 -4.083 -0.501 319 2HH2 ARG 41 HH12 ARG 41 2.244 -3.899 -1.178 320 H GLU 42 HN GLU 42 -2.936 2.347 3.772 321 HA GLU 42 HA GLU 42 -3.778 0.006 5.268 322 1HB GLU 42 HB2 GLU 42 -2.412 2.079 6.067 323 2HB GLU 42 HB1 GLU 42 -3.990 2.821 6.304 324 1HG GLU 42 HG2 GLU 42 -4.455 0.438 7.490 325 2HG GLU 42 HG1 GLU 42 -2.721 0.560 7.773 326 H ASP 43 HN ASP 43 -5.455 1.835 3.175 327 HA ASP 43 HA ASP 43 -7.958 1.926 4.778 328 1HB ASP 43 HB2 ASP 43 -7.299 3.006 2.025 329 2HB ASP 43 HB1 ASP 43 -8.863 3.178 2.818 330 H VAL 44 HN VAL 44 -6.422 0.186 2.206 331 HA VAL 44 HA VAL 44 -8.952 -1.167 1.464 332 HB VAL 44 HB VAL 44 -6.145 -1.514 0.375 333 1HG1 VAL 44 HG13 VAL 44 -8.855 -2.616 -0.403 334 2HG1 VAL 44 HG12 VAL 44 -7.527 -2.527 -1.556 335 3HG1 VAL 44 HG11 VAL 44 -7.366 -3.507 -0.102 336 1HG2 VAL 44 HG22 VAL 44 -8.550 0.032 -0.655 337 2HG2 VAL 44 HG21 VAL 44 -7.046 0.731 -0.064 338 3HG2 VAL 44 HG23 VAL 44 -7.054 -0.213 -1.551 339 H GLU 45 HN GLU 45 -5.727 -1.998 2.715 340 HA GLU 45 HA GLU 45 -5.952 -4.731 3.021 341 1HB GLU 45 HB2 GLU 45 -4.187 -4.560 4.480 342 2HB GLU 45 HB1 GLU 45 -4.127 -2.950 3.796 343 1HG GLU 45 HG2 GLU 45 -5.719 -2.265 5.717 344 2HG GLU 45 HG1 GLU 45 -5.284 -3.804 6.461 345 H LYS 46 HN LYS 46 -7.692 -2.268 4.735 346 HA LYS 46 HA LYS 46 -8.693 -4.178 6.752 347 1HB LYS 46 HB2 LYS 46 -8.180 -1.687 7.175 348 2HB LYS 46 HB1 LYS 46 -9.686 -1.362 6.324 349 1HG LYS 46 HG2 LYS 46 -10.555 -1.576 8.447 350 2HG LYS 46 HG1 LYS 46 -10.562 -3.279 8.005 351 1HD LYS 46 HD2 LYS 46 -8.112 -3.274 8.931 352 2HD LYS 46 HD1 LYS 46 -8.602 -1.792 9.745 353 1HE LYS 46 HE2 LYS 46 -10.601 -3.064 10.652 354 2HE LYS 46 HE1 LYS 46 -9.876 -4.531 10.007 355 1HZ LYS 46 HZ2 LYS 46 -8.191 -2.833 11.672 356 2HZ LYS 46 HZ1 LYS 46 -9.428 -3.697 12.451 357 3HZ LYS 46 HZ3 LYS 46 -8.250 -4.526 11.551 358 H HIS 47 HN HIS 47 -9.280 -4.798 4.034 359 HA HIS 47 HA HIS 47 -12.246 -4.780 4.203 360 1HB HIS 47 HB2 HIS 47 -11.133 -2.947 2.615 361 2HB HIS 47 HB1 HIS 47 -11.039 -4.317 1.511 362 HD1 HIS 47 HD1 HIS 47 -13.674 -2.827 3.678 363 HD2 HIS 47 HD2 HIS 47 -13.328 -4.661 0.075 364 HE1 HIS 47 HE1 HIS 47 -15.915 -2.801 2.747 365 H LEU 48 HN LEU 48 -9.596 -6.562 4.108 366 HA LEU 48 HA LEU 48 -10.475 -8.516 2.068 367 1HB LEU 48 HB2 LEU 48 -8.167 -8.893 3.965 368 2HB LEU 48 HB1 LEU 48 -8.374 -9.546 2.344 369 HG LEU 48 HG LEU 48 -7.871 -6.647 3.089 370 1HD1 LEU 48 HD12 LEU 48 -5.890 -8.152 3.060 371 2HD1 LEU 48 HD11 LEU 48 -6.297 -8.638 1.418 372 3HD1 LEU 48 HD13 LEU 48 -5.825 -6.975 1.752 373 1HD2 LEU 48 HD23 LEU 48 -8.776 -7.963 0.533 374 2HD2 LEU 48 HD22 LEU 48 -9.345 -6.465 1.264 375 3HD2 LEU 48 HD21 LEU 48 -7.776 -6.516 0.468 376 H ALA 49 HN ALA 49 -9.868 -10.909 3.124 377 HA ALA 49 HA ALA 49 -10.876 -11.338 5.792 378 1HB ALA 49 HB1 ALA 49 -12.775 -11.870 3.492 379 2HB ALA 49 HB3 ALA 49 -13.020 -12.440 5.140 380 3HB ALA 49 HB2 ALA 49 -13.012 -10.713 4.798 381 H LYS 50 HN LYS 50 -9.051 -12.689 5.868 382 HA LYS 50 HA LYS 50 -9.015 -15.033 4.044 383 1HB LYS 50 HB2 LYS 50 -6.922 -13.708 4.513 384 2HB LYS 50 HB1 LYS 50 -7.006 -14.279 6.177 385 1HG LYS 50 HG2 LYS 50 -6.967 -16.628 5.344 386 2HG LYS 50 HG1 LYS 50 -6.808 -16.025 3.699 387 1HD LYS 50 HD2 LYS 50 -4.707 -14.859 4.351 388 2HD LYS 50 HD1 LYS 50 -4.859 -15.523 5.974 389 1HE LYS 50 HE2 LYS 50 -5.067 -17.819 4.631 390 2HE LYS 50 HE1 LYS 50 -4.178 -16.915 3.411 391 1HZ LYS 50 HZ3 LYS 50 -3.302 -17.038 6.232 392 2HZ LYS 50 HZ2 LYS 50 -2.823 -18.193 5.082 393 3HZ LYS 50 HZ1 LYS 50 -2.405 -16.560 4.871 394 H ALA 51 HN ALA 51 -9.800 -16.945 4.667 395 HA ALA 51 HA ALA 51 -11.130 -17.379 7.126 396 1HB ALA 51 HB3 ALA 51 -10.122 -19.138 4.936 397 2HB ALA 51 HB2 ALA 51 -10.598 -19.905 6.448 398 3HB ALA 51 HB1 ALA 51 -11.761 -18.939 5.546 Raw file had 398 H/Q atoms Start of MODEL 14 1 OH TYR 1 OH TYR 1 26.298 1.905 5.225 2 1H TYR 1 HT2 TYR 1 22.892 -3.609 5.546 3 2H TYR 1 HT1 TYR 1 23.643 -2.131 5.914 4 3H TYR 1 HT3 TYR 1 24.572 -3.441 5.363 5 HA TYR 1 HA TYR 1 24.802 -4.271 7.388 6 1HB TYR 1 HB2 TYR 1 23.248 -2.116 8.715 7 2HB TYR 1 HB1 TYR 1 24.883 -2.686 9.040 8 HD1 TYR 1 HD1 TYR 1 26.383 -2.385 6.669 9 HD2 TYR 1 HD2 TYR 1 23.239 0.127 8.049 10 HE1 TYR 1 HE1 TYR 1 27.295 -0.524 5.360 11 HE2 TYR 1 HE2 TYR 1 24.152 1.988 6.741 12 HH TYR 1 HH TYR 1 27.075 2.236 5.683 13 H ALA 2 HN ALA 2 23.440 -4.495 9.658 14 HA ALA 2 HA ALA 2 20.610 -5.075 9.181 15 1HB ALA 2 HB2 ALA 2 22.120 -7.038 8.275 16 2HB ALA 2 HB1 ALA 2 22.247 -7.455 9.981 17 3HB ALA 2 HB3 ALA 2 20.668 -7.402 9.203 18 H SER 3 HN SER 3 20.035 -3.942 10.983 19 HA SER 3 HA SER 3 21.457 -4.173 13.503 20 1HB SER 3 HB2 SER 3 20.103 -2.152 12.785 21 2HB SER 3 HB1 SER 3 18.644 -3.111 13.100 22 HG SER 3 HG1 SER 3 19.039 -3.040 15.174 23 H LEU 4 HN LEU 4 19.706 -4.524 15.468 24 HA LEU 4 HA LEU 4 19.318 -7.357 15.563 25 1HB LEU 4 HB2 LEU 4 19.505 -5.587 17.487 26 2HB LEU 4 HB1 LEU 4 17.757 -5.478 17.309 27 HG LEU 4 HG LEU 4 17.981 -8.154 17.341 28 1HD1 LEU 4 HD11 LEU 4 20.498 -7.947 17.544 29 2HD1 LEU 4 HD13 LEU 4 20.250 -7.218 19.127 30 3HD1 LEU 4 HD12 LEU 4 19.749 -8.880 18.835 31 1HD2 LEU 4 HD22 LEU 4 18.058 -6.351 19.785 32 2HD2 LEU 4 HD21 LEU 4 16.615 -6.810 18.888 33 3HD2 LEU 4 HD23 LEU 4 17.518 -8.027 19.785 34 H GLU 5 HN GLU 5 16.770 -4.878 15.762 35 HA GLU 5 HA GLU 5 14.864 -6.830 14.602 36 1HB GLU 5 HB2 GLU 5 13.274 -4.779 15.105 37 2HB GLU 5 HB1 GLU 5 13.836 -5.809 16.417 38 1HG GLU 5 HG2 GLU 5 15.591 -4.246 16.990 39 2HG GLU 5 HG1 GLU 5 15.283 -3.289 15.543 40 H GLU 6 HN GLU 6 14.956 -6.887 12.428 41 HA GLU 6 HA GLU 6 15.521 -4.462 10.871 42 1HB GLU 6 HB2 GLU 6 15.160 -6.048 8.915 43 2HB GLU 6 HB1 GLU 6 16.463 -6.489 10.014 44 1HG GLU 6 HG2 GLU 6 15.387 -8.373 10.714 45 2HG GLU 6 HG1 GLU 6 13.829 -7.555 10.805 46 H GLN 7 HN GLN 7 13.050 -4.657 12.514 47 HA GLN 7 HA GLN 7 10.933 -4.688 10.436 48 1HB GLN 7 HB2 GLN 7 11.037 -5.227 13.259 49 2HB GLN 7 HB1 GLN 7 9.864 -3.950 12.955 50 1HG GLN 7 HG2 GLN 7 8.726 -5.330 11.288 51 2HG GLN 7 HG1 GLN 7 9.957 -6.583 11.441 52 1HE2 GLN 7 HE22 GLN 7 7.161 -7.655 13.609 53 2HE2 GLN 7 HE21 GLN 7 7.439 -7.466 11.945 54 H ASN 8 HN ASN 8 13.086 -2.517 11.658 55 HA ASN 8 HA ASN 8 11.226 -0.213 11.669 56 1HB ASN 8 HB2 ASN 8 13.192 -0.551 13.316 57 2HB ASN 8 HB1 ASN 8 14.221 -0.058 11.974 58 1HD2 ASN 8 HD22 ASN 8 11.580 2.694 13.527 59 2HD2 ASN 8 HD21 ASN 8 11.218 1.040 13.646 60 H ASN 9 HN ASN 9 11.275 -1.394 9.209 61 HA ASN 9 HA ASN 9 12.592 0.720 7.587 62 1HB ASN 9 HB2 ASN 9 12.749 -2.144 6.681 63 2HB ASN 9 HB1 ASN 9 13.719 -0.768 6.163 64 1HD2 ASN 9 HD22 ASN 9 15.693 -0.821 9.241 65 2HD2 ASN 9 HD21 ASN 9 14.896 0.302 8.250 66 H ASP 10 HN ASP 10 9.835 -0.672 8.413 67 HA ASP 10 HA ASP 10 8.609 -1.302 5.874 68 1HB ASP 10 HB2 ASP 10 6.459 -0.815 7.303 69 2HB ASP 10 HB1 ASP 10 7.458 -2.212 7.694 70 H ALA 11 HN ALA 11 7.702 0.013 4.394 71 HA ALA 11 HA ALA 11 7.067 2.817 5.149 72 1HB ALA 11 HB2 ALA 11 9.376 2.837 4.264 73 2HB ALA 11 HB1 ALA 11 8.810 2.064 2.787 74 3HB ALA 11 HB3 ALA 11 8.272 3.692 3.191 75 H LEU 12 HN LEU 12 7.276 2.567 1.865 76 HA LEU 12 HA LEU 12 4.352 2.388 1.610 77 1HB LEU 12 HB2 LEU 12 6.506 2.807 -0.480 78 2HB LEU 12 HB1 LEU 12 4.774 2.946 -0.767 79 HG LEU 12 HG LEU 12 5.847 4.519 1.521 80 1HD1 LEU 12 HD11 LEU 12 6.585 4.997 -1.366 81 2HD1 LEU 12 HD13 LEU 12 6.424 6.346 -0.248 82 3HD1 LEU 12 HD12 LEU 12 7.615 5.085 0.058 83 1HD2 LEU 12 HD21 LEU 12 3.451 4.505 0.711 84 2HD2 LEU 12 HD23 LEU 12 4.183 6.106 0.741 85 3HD2 LEU 12 HD22 LEU 12 4.012 5.246 -0.785 86 H SER 13 HN SER 13 4.196 1.265 -0.954 87 HA SER 13 HA SER 13 5.189 -1.507 -0.619 88 1HB SER 13 HB2 SER 13 2.967 -1.534 0.379 89 2HB SER 13 HB1 SER 13 2.291 -0.760 -1.066 90 HG SER 13 HG1 SER 13 3.849 -3.111 -1.211 91 HA PRO 14 HA PRO 14 5.799 -0.122 -4.963 92 1HB PRO 14 HB2 PRO 14 7.450 -2.456 -5.383 93 2HB PRO 14 HB1 PRO 14 7.934 -0.759 -5.363 94 1HG PRO 14 HG2 PRO 14 8.496 -2.721 -3.353 95 2HG PRO 14 HG1 PRO 14 8.822 -0.990 -3.255 96 1HD PRO 14 HD1 PRO 14 6.755 -2.535 -1.892 97 2HD PRO 14 HD2 PRO 14 7.204 -0.836 -1.638 98 H ALA 15 HN ALA 15 4.341 -2.748 -3.532 99 HA ALA 15 HA ALA 15 3.550 -3.999 -6.120 100 1HB ALA 15 HB1 ALA 15 3.953 -4.974 -3.416 101 2HB ALA 15 HB3 ALA 15 2.355 -5.411 -4.012 102 3HB ALA 15 HB2 ALA 15 3.791 -5.888 -4.913 103 H ILE 16 HN ILE 16 2.525 -1.664 -4.004 104 HA ILE 16 HA ILE 16 -0.197 -2.014 -3.568 105 HB ILE 16 HB ILE 16 1.345 0.031 -3.053 106 1HG1 ILE 16 HG12 ILE 16 -1.559 0.329 -3.895 107 2HG1 ILE 16 HG11 ILE 16 -0.983 -0.133 -2.299 108 1HG2 ILE 16 HG22 ILE 16 1.608 0.363 -5.629 109 2HG2 ILE 16 HG21 ILE 16 0.022 1.121 -5.532 110 3HG2 ILE 16 HG23 ILE 16 1.373 1.788 -4.620 111 1HD1 ILE 16 HD1 ILE 16 0.379 2.143 -2.495 112 2HD1 ILE 16 HD3 ILE 16 -0.894 2.548 -3.643 113 3HD1 ILE 16 HD2 ILE 16 -1.305 2.152 -1.978 114 NH1 ARG 17 NH1 ARG 17 2.588 2.329 -12.440 115 NH2 ARG 17 NH2 ARG 17 1.272 4.017 -11.638 116 H ARG 17 HN ARG 17 1.436 -1.585 -6.582 117 HA ARG 17 HA ARG 17 -0.975 -0.857 -8.074 118 1HB ARG 17 HB2 ARG 17 1.884 -1.398 -8.727 119 2HB ARG 17 HB1 ARG 17 0.703 -1.584 -10.021 120 1HG ARG 17 HG2 ARG 17 -0.118 0.695 -9.640 121 2HG ARG 17 HG1 ARG 17 0.973 0.885 -8.272 122 1HD ARG 17 HD2 ARG 17 2.913 0.540 -9.801 123 2HD ARG 17 HD1 ARG 17 1.798 0.427 -11.161 124 HE ARG 17 HE ARG 17 1.922 2.898 -9.480 125 1HH1 ARG 17 HH11 ARG 17 3.081 1.476 -12.274 126 2HH1 ARG 17 HH12 ARG 17 2.597 2.743 -13.350 127 1HH2 ARG 17 HH21 ARG 17 0.780 4.427 -10.871 128 2HH2 ARG 17 HH22 ARG 17 1.258 4.458 -12.534 129 NH1 ARG 18 NH2 ARG 18 3.728 -8.127 -6.966 130 NH2 ARG 18 NH1 ARG 18 5.645 -7.727 -8.145 131 H ARG 18 HN ARG 18 0.920 -3.770 -7.488 132 HA ARG 18 HA ARG 18 -0.867 -5.362 -9.221 133 1HB ARG 18 HB2 ARG 18 1.451 -6.252 -7.484 134 2HB ARG 18 HB1 ARG 18 0.640 -7.220 -8.711 135 1HG ARG 18 HG2 ARG 18 1.331 -5.619 -10.452 136 2HG ARG 18 HG1 ARG 18 2.103 -4.610 -9.235 137 1HD ARG 18 HD2 ARG 18 2.849 -7.507 -9.765 138 2HD ARG 18 HD1 ARG 18 3.720 -6.125 -10.426 139 HE ARG 18 HE ARG 18 3.976 -5.478 -7.897 140 1HH1 ARG 18 HH21 ARG 18 2.796 -7.855 -6.732 141 2HH1 ARG 18 HH22 ARG 18 4.130 -8.944 -6.554 142 1HH2 ARG 18 HH11 ARG 18 6.148 -7.157 -8.794 143 2HH2 ARG 18 HH12 ARG 18 6.079 -8.539 -7.753 144 H LEU 19 HN LEU 19 -1.689 -4.045 -6.611 145 HA LEU 19 HA LEU 19 -2.437 -6.452 -5.030 146 1HB LEU 19 HB2 LEU 19 -1.445 -4.335 -3.972 147 2HB LEU 19 HB1 LEU 19 -2.999 -3.579 -4.301 148 HG LEU 19 HG LEU 19 -3.860 -5.874 -3.153 149 1HD1 LEU 19 HD13 LEU 19 -1.490 -6.618 -2.791 150 2HD1 LEU 19 HD12 LEU 19 -1.243 -5.213 -1.759 151 3HD1 LEU 19 HD11 LEU 19 -2.392 -6.460 -1.288 152 1HD2 LEU 19 HD22 LEU 19 -2.905 -3.375 -1.712 153 2HD2 LEU 19 HD21 LEU 19 -4.483 -3.598 -2.457 154 3HD2 LEU 19 HD23 LEU 19 -4.034 -4.549 -1.044 155 H LEU 20 HN LEU 20 -3.953 -3.541 -6.405 156 HA LEU 20 HA LEU 20 -6.647 -4.404 -5.926 157 1HB LEU 20 HB2 LEU 20 -5.496 -2.450 -7.930 158 2HB LEU 20 HB1 LEU 20 -7.222 -2.673 -7.667 159 HG LEU 20 HG LEU 20 -5.554 -2.236 -5.236 160 1HD1 LEU 20 HD11 LEU 20 -6.005 -0.187 -7.407 161 2HD1 LEU 20 HD13 LEU 20 -5.888 0.308 -5.722 162 3HD1 LEU 20 HD12 LEU 20 -4.535 -0.513 -6.493 163 1HD2 LEU 20 HD22 LEU 20 -8.122 -2.540 -5.435 164 2HD2 LEU 20 HD21 LEU 20 -7.541 -1.207 -4.443 165 3HD2 LEU 20 HD23 LEU 20 -8.132 -0.899 -6.073 166 H ALA 21 HN ALA 21 -4.326 -5.189 -8.359 167 HA ALA 21 HA ALA 21 -6.372 -6.302 -10.176 168 1HB ALA 21 HB2 ALA 21 -3.569 -5.531 -10.371 169 2HB ALA 21 HB1 ALA 21 -3.867 -7.110 -11.092 170 3HB ALA 21 HB3 ALA 21 -4.770 -5.704 -11.648 171 H GLU 22 HN GLU 22 -4.830 -7.295 -7.421 172 HA GLU 22 HA GLU 22 -4.592 -10.131 -8.252 173 1HB GLU 22 HB2 GLU 22 -2.986 -8.726 -6.656 174 2HB GLU 22 HB1 GLU 22 -4.138 -9.253 -5.435 175 1HG GLU 22 HG2 GLU 22 -2.626 -11.061 -7.353 176 2HG GLU 22 HG1 GLU 22 -2.317 -10.895 -5.626 177 H HIS 23 HN HIS 23 -6.364 -8.112 -5.948 178 HA HIS 23 HA HIS 23 -8.174 -10.414 -5.374 179 1HB HIS 23 HB2 HIS 23 -8.305 -7.789 -3.926 180 2HB HIS 23 HB1 HIS 23 -8.683 -9.405 -3.333 181 HD1 HIS 23 HD1 HIS 23 -6.305 -10.913 -3.567 182 HD2 HIS 23 HD2 HIS 23 -5.952 -6.932 -2.861 183 HE1 HIS 23 HE1 HIS 23 -4.077 -10.637 -2.644 184 H ASN 24 HN ASN 24 -7.972 -7.754 -7.352 185 HA ASN 24 HA ASN 24 -9.572 -6.503 -8.546 186 1HB ASN 24 HB2 ASN 24 -10.021 -8.925 -9.227 187 2HB ASN 24 HB1 ASN 24 -11.361 -8.894 -8.083 188 1HD2 ASN 24 HD22 ASN 24 -11.583 -6.592 -11.484 189 2HD2 ASN 24 HD21 ASN 24 -10.065 -7.095 -10.914 190 H LEU 25 HN LEU 25 -9.547 -5.387 -6.233 191 HA LEU 25 HA LEU 25 -12.179 -5.581 -4.903 192 1HB LEU 25 HB2 LEU 25 -9.640 -4.063 -4.313 193 2HB LEU 25 HB1 LEU 25 -11.129 -3.756 -3.426 194 HG LEU 25 HG LEU 25 -10.326 -6.610 -3.724 195 1HD1 LEU 25 HD11 LEU 25 -8.906 -4.652 -1.886 196 2HD1 LEU 25 HD13 LEU 25 -8.771 -6.404 -1.782 197 3HD1 LEU 25 HD12 LEU 25 -8.168 -5.558 -3.202 198 1HD2 LEU 25 HD23 LEU 25 -12.365 -5.854 -2.499 199 2HD2 LEU 25 HD22 LEU 25 -11.237 -6.700 -1.444 200 3HD2 LEU 25 HD21 LEU 25 -11.339 -4.943 -1.395 201 H ASP 26 HN ASP 26 -13.722 -3.978 -4.921 202 HA ASP 26 HA ASP 26 -13.464 -1.999 -7.109 203 1HB ASP 26 HB2 ASP 26 -15.964 -1.605 -6.313 204 2HB ASP 26 HB1 ASP 26 -15.547 -3.004 -7.301 205 H ALA 27 HN ALA 27 -12.085 -0.464 -6.174 206 HA ALA 27 HA ALA 27 -12.151 0.648 -3.627 207 1HB ALA 27 HB3 ALA 27 -11.373 1.638 -6.308 208 2HB ALA 27 HB2 ALA 27 -11.655 2.878 -5.091 209 3HB ALA 27 HB1 ALA 27 -10.454 1.623 -4.807 210 H SER 28 HN SER 28 -14.507 0.951 -6.125 211 HA SER 28 HA SER 28 -15.798 3.359 -5.525 212 1HB SER 28 HB2 SER 28 -17.642 1.078 -5.915 213 2HB SER 28 HB1 SER 28 -17.443 2.547 -6.889 214 HG SER 28 HG1 SER 28 -15.235 1.488 -7.283 215 H ALA 29 HN ALA 29 -15.933 0.298 -3.799 216 HA ALA 29 HA ALA 29 -17.983 1.233 -1.935 217 1HB ALA 29 HB3 ALA 29 -16.200 -1.205 -2.018 218 2HB ALA 29 HB2 ALA 29 -17.316 -0.897 -0.691 219 3HB ALA 29 HB1 ALA 29 -17.932 -1.121 -2.325 220 H ILE 30 HN ILE 30 -14.530 1.284 -2.135 221 HA ILE 30 HA ILE 30 -14.227 1.941 0.728 222 HB ILE 30 HB ILE 30 -12.136 1.899 -1.466 223 1HG1 ILE 30 HG12 ILE 30 -13.154 -0.308 -1.301 224 2HG1 ILE 30 HG11 ILE 30 -11.572 -0.371 -0.543 225 1HG2 ILE 30 HG22 ILE 30 -12.088 2.405 1.460 226 2HG2 ILE 30 HG21 ILE 30 -10.843 1.314 0.868 227 3HG2 ILE 30 HG23 ILE 30 -10.975 2.940 0.209 228 1HD1 ILE 30 HD1 ILE 30 -12.915 0.203 1.660 229 2HD1 ILE 30 HD3 ILE 30 -14.293 -0.401 0.748 230 3HD1 ILE 30 HD2 ILE 30 -12.912 -1.447 1.054 231 H LYS 31 HN LYS 31 -14.961 3.950 1.177 232 HA LYS 31 HA LYS 31 -14.620 6.168 -0.693 233 1HB LYS 31 HB2 LYS 31 -15.876 5.764 1.973 234 2HB LYS 31 HB1 LYS 31 -15.376 7.402 1.569 235 1HG LYS 31 HG2 LYS 31 -16.785 7.491 -0.331 236 2HG LYS 31 HG1 LYS 31 -16.956 5.739 -0.395 237 1HD LYS 31 HD2 LYS 31 -18.999 6.838 0.512 238 2HD LYS 31 HD1 LYS 31 -18.255 5.764 1.691 239 1HE LYS 31 HE2 LYS 31 -17.505 7.514 3.016 240 2HE LYS 31 HE1 LYS 31 -17.376 8.625 1.659 241 1HZ LYS 31 HZ3 LYS 31 -20.026 7.663 2.463 242 2HZ LYS 31 HZ2 LYS 31 -19.275 8.876 3.383 243 3HZ LYS 31 HZ1 LYS 31 -19.584 9.131 1.733 244 H GLY 32 HN GLY 32 -12.412 6.474 -0.976 245 1HA GLY 32 HA2 GLY 32 -10.358 6.450 0.886 246 2HA GLY 32 HA1 GLY 32 -10.390 7.576 -0.469 247 H THR 33 HN THR 33 -10.075 7.449 2.766 248 HA THR 33 HA THR 33 -11.629 9.909 3.339 249 HB THR 33 HB THR 33 -10.488 9.391 5.716 250 HG1 THR 33 HG1 THR 33 -9.179 7.779 4.633 251 1HG2 THR 33 HG22 THR 33 -12.637 7.661 4.427 252 2HG2 THR 33 HG21 THR 33 -12.289 7.688 6.152 253 3HG2 THR 33 HG23 THR 33 -12.920 9.127 5.359 254 H GLY 34 HN GLY 34 -8.549 9.013 2.329 255 1HA GLY 34 HA2 GLY 34 -6.748 10.679 3.630 256 2HA GLY 34 HA1 GLY 34 -6.662 10.361 1.899 257 H VAL 35 HN VAL 35 -5.811 12.774 2.743 258 HA VAL 35 HA VAL 35 -7.801 14.825 2.892 259 HB VAL 35 HB VAL 35 -4.943 14.961 1.893 260 1HG1 VAL 35 HG13 VAL 35 -6.967 17.093 2.642 261 2HG1 VAL 35 HG12 VAL 35 -5.236 17.407 2.561 262 3HG1 VAL 35 HG11 VAL 35 -6.110 16.918 1.113 263 1HG2 VAL 35 HG22 VAL 35 -5.772 14.273 4.385 264 2HG2 VAL 35 HG21 VAL 35 -4.304 15.200 4.090 265 3HG2 VAL 35 HG23 VAL 35 -5.792 16.026 4.539 266 H GLY 36 HN GLY 36 -9.361 14.687 1.318 267 1HA GLY 36 HA2 GLY 36 -10.161 15.501 -0.792 268 2HA GLY 36 HA1 GLY 36 -8.505 15.498 -1.393 269 H GLY 37 HN GLY 37 -10.613 13.008 0.040 270 1HA GLY 37 HA2 GLY 37 -11.001 10.797 -0.665 271 2HA GLY 37 HA1 GLY 37 -11.185 11.526 -2.257 272 NH1 ARG 38 NH2 ARG 38 -2.610 14.670 -2.930 273 NH2 ARG 38 NH1 ARG 38 -1.606 14.242 -0.923 274 H ARG 38 HN ARG 38 -8.351 11.180 -0.139 275 HA ARG 38 HA ARG 38 -6.799 10.194 -2.449 276 1HB ARG 38 HB2 ARG 38 -6.212 11.645 -0.062 277 2HB ARG 38 HB1 ARG 38 -5.273 10.157 -0.037 278 1HG ARG 38 HG2 ARG 38 -4.471 10.643 -2.341 279 2HG ARG 38 HG1 ARG 38 -5.377 12.151 -2.325 280 1HD ARG 38 HD2 ARG 38 -4.057 12.958 -0.417 281 2HD ARG 38 HD1 ARG 38 -3.193 11.424 -0.340 282 HE ARG 38 HE ARG 38 -2.393 12.024 -2.717 283 1HH1 ARG 38 HH21 ARG 38 -3.149 14.341 -3.706 284 2HH1 ARG 38 HH22 ARG 38 -2.302 15.621 -2.903 285 1HH2 ARG 38 HH11 ARG 38 -1.393 13.592 -0.194 286 2HH2 ARG 38 HH12 ARG 38 -1.281 15.185 -0.862 287 H LEU 39 HN LEU 39 -6.968 8.079 -2.880 288 HA LEU 39 HA LEU 39 -7.617 6.135 -0.798 289 1HB LEU 39 HB2 LEU 39 -8.280 6.073 -3.306 290 2HB LEU 39 HB1 LEU 39 -6.659 5.437 -3.565 291 HG LEU 39 HG LEU 39 -7.412 3.869 -1.497 292 1HD1 LEU 39 HD13 LEU 39 -9.656 4.943 -1.383 293 2HD1 LEU 39 HD12 LEU 39 -9.960 4.451 -3.046 294 3HD1 LEU 39 HD11 LEU 39 -9.775 3.234 -1.789 295 1HD2 LEU 39 HD21 LEU 39 -7.814 3.597 -4.471 296 2HD2 LEU 39 HD23 LEU 39 -6.613 2.818 -3.446 297 3HD2 LEU 39 HD22 LEU 39 -8.291 2.286 -3.396 298 H THR 40 HN THR 40 -6.025 5.771 0.654 299 HA THR 40 HA THR 40 -3.231 5.491 -0.302 300 HB THR 40 HB THR 40 -2.612 5.621 2.071 301 HG1 THR 40 HG1 THR 40 -5.185 4.695 2.180 302 1HG2 THR 40 HG23 THR 40 -3.783 7.722 0.834 303 2HG2 THR 40 HG22 THR 40 -4.999 7.430 2.073 304 3HG2 THR 40 HG21 THR 40 -3.339 7.789 2.537 305 NH1 ARG 41 NH1 ARG 41 2.237 -0.771 2.986 306 NH2 ARG 41 NH2 ARG 41 0.933 -2.244 4.147 307 H ARG 41 HN ARG 41 -2.224 3.725 1.548 308 HA ARG 41 HA ARG 41 -3.376 1.177 0.554 309 1HB ARG 41 HB2 ARG 41 -0.972 1.476 0.262 310 2HB ARG 41 HB1 ARG 41 -0.776 1.782 1.985 311 1HG ARG 41 HG2 ARG 41 -1.394 -0.463 2.551 312 2HG ARG 41 HG1 ARG 41 -1.987 -0.783 0.925 313 1HD ARG 41 HD2 ARG 41 0.140 -1.065 0.058 314 2HD ARG 41 HD1 ARG 41 0.865 0.074 1.192 315 HE ARG 41 HE ARG 41 0.315 -2.786 1.731 316 1HH1 ARG 41 HH11 ARG 41 2.453 -0.314 2.122 317 2HH1 ARG 41 HH12 ARG 41 2.776 -0.573 3.805 318 1HH2 ARG 41 HH21 ARG 41 0.172 -2.892 4.155 319 2HH2 ARG 41 HH22 ARG 41 1.451 -2.072 4.986 320 H GLU 42 HN GLU 42 -2.908 2.999 3.482 321 HA GLU 42 HA GLU 42 -3.544 0.783 5.269 322 1HB GLU 42 HB2 GLU 42 -2.242 3.021 5.743 323 2HB GLU 42 HB1 GLU 42 -3.851 3.658 6.061 324 1HG GLU 42 HG2 GLU 42 -4.244 1.812 7.683 325 2HG GLU 42 HG1 GLU 42 -2.610 1.223 7.389 326 H ASP 43 HN ASP 43 -5.431 1.609 3.056 327 HA ASP 43 HA ASP 43 -7.875 1.836 4.771 328 1HB ASP 43 HB2 ASP 43 -7.070 3.426 2.378 329 2HB ASP 43 HB1 ASP 43 -8.772 3.007 2.545 330 H VAL 44 HN VAL 44 -6.465 0.741 1.733 331 HA VAL 44 HA VAL 44 -8.834 -0.922 1.150 332 HB VAL 44 HB VAL 44 -6.210 -0.871 -0.350 333 1HG1 VAL 44 HG13 VAL 44 -8.024 -2.658 -0.749 334 2HG1 VAL 44 HG12 VAL 44 -9.019 -1.346 -1.371 335 3HG1 VAL 44 HG11 VAL 44 -7.496 -1.746 -2.159 336 1HG2 VAL 44 HG22 VAL 44 -8.640 0.931 -0.646 337 2HG2 VAL 44 HG21 VAL 44 -7.029 1.437 -0.147 338 3HG2 VAL 44 HG23 VAL 44 -7.301 0.857 -1.787 339 H GLU 45 HN GLU 45 -5.388 -1.385 1.875 340 HA GLU 45 HA GLU 45 -5.379 -4.208 1.830 341 1HB GLU 45 HB2 GLU 45 -3.283 -4.038 2.898 342 2HB GLU 45 HB1 GLU 45 -3.417 -2.559 1.978 343 1HG GLU 45 HG2 GLU 45 -2.821 -1.635 4.008 344 2HG GLU 45 HG1 GLU 45 -4.560 -1.711 4.267 345 H LYS 46 HN LYS 46 -6.679 -1.995 4.131 346 HA LYS 46 HA LYS 46 -6.805 -4.031 6.268 347 1HB LYS 46 HB2 LYS 46 -7.368 -1.113 6.049 348 2HB LYS 46 HB1 LYS 46 -8.251 -2.016 7.276 349 1HG LYS 46 HG2 LYS 46 -6.148 -2.863 8.213 350 2HG LYS 46 HG1 LYS 46 -5.233 -2.056 6.944 351 1HD LYS 46 HD2 LYS 46 -6.253 0.131 7.742 352 2HD LYS 46 HD1 LYS 46 -6.889 -0.753 9.124 353 1HE LYS 46 HE2 LYS 46 -4.537 -1.509 9.633 354 2HE LYS 46 HE1 LYS 46 -3.971 -0.442 8.354 355 1HZ LYS 46 HZ3 LYS 46 -5.292 1.335 9.629 356 2HZ LYS 46 HZ2 LYS 46 -5.200 0.252 10.934 357 3HZ LYS 46 HZ1 LYS 46 -3.777 0.851 10.225 358 H HIS 47 HN HIS 47 -8.469 -3.552 3.528 359 HA HIS 47 HA HIS 47 -11.158 -4.028 4.697 360 1HB HIS 47 HB2 HIS 47 -10.753 -2.356 2.809 361 2HB HIS 47 HB1 HIS 47 -10.471 -3.748 1.768 362 HD1 HIS 47 HD1 HIS 47 -13.161 -2.352 3.887 363 HD2 HIS 47 HD2 HIS 47 -12.743 -5.032 0.869 364 HE1 HIS 47 HE1 HIS 47 -15.429 -2.951 3.266 365 H LEU 48 HN LEU 48 -8.684 -5.569 2.747 366 HA LEU 48 HA LEU 48 -9.964 -7.781 1.687 367 1HB LEU 48 HB2 LEU 48 -7.258 -7.412 2.915 368 2HB LEU 48 HB1 LEU 48 -7.765 -9.033 2.452 369 HG LEU 48 HG LEU 48 -8.188 -6.810 0.487 370 1HD1 LEU 48 HD11 LEU 48 -5.544 -7.945 1.362 371 2HD1 LEU 48 HD13 LEU 48 -5.785 -7.544 -0.336 372 3HD1 LEU 48 HD12 LEU 48 -5.941 -6.295 0.895 373 1HD2 LEU 48 HD23 LEU 48 -8.827 -9.356 0.320 374 2HD2 LEU 48 HD22 LEU 48 -8.104 -8.563 -1.076 375 3HD2 LEU 48 HD21 LEU 48 -7.116 -9.578 -0.029 376 H ALA 49 HN ALA 49 -11.715 -8.479 2.923 377 HA ALA 49 HA ALA 49 -11.142 -9.565 5.631 378 1HB ALA 49 HB1 ALA 49 -13.167 -8.069 5.085 379 2HB ALA 49 HB3 ALA 49 -13.838 -9.486 4.282 380 3HB ALA 49 HB2 ALA 49 -13.480 -9.536 6.006 381 H LYS 50 HN LYS 50 -13.686 -11.257 4.914 382 HA LYS 50 HA LYS 50 -12.264 -13.726 4.509 383 1HB LYS 50 HB2 LYS 50 -14.796 -13.036 5.354 384 2HB LYS 50 HB1 LYS 50 -15.107 -13.757 3.779 385 1HG LYS 50 HG2 LYS 50 -13.667 -15.711 4.472 386 2HG LYS 50 HG1 LYS 50 -13.582 -15.010 6.084 387 1HD LYS 50 HD2 LYS 50 -16.315 -14.973 5.405 388 2HD LYS 50 HD1 LYS 50 -15.730 -16.545 4.871 389 1HE LYS 50 HE2 LYS 50 -16.471 -16.631 7.230 390 2HE LYS 50 HE1 LYS 50 -14.744 -16.943 7.101 391 1HZ LYS 50 HZ2 LYS 50 -14.784 -14.288 7.381 392 2HZ LYS 50 HZ1 LYS 50 -16.136 -14.721 8.313 393 3HZ LYS 50 HZ3 LYS 50 -14.612 -15.380 8.669 394 H ALA 51 HN ALA 51 -14.506 -11.952 2.383 395 HA ALA 51 HA ALA 51 -14.166 -13.580 0.091 396 1HB ALA 51 HB1 ALA 51 -15.613 -11.318 0.687 397 2HB ALA 51 HB3 ALA 51 -14.450 -10.712 -0.486 398 3HB ALA 51 HB2 ALA 51 -15.511 -12.052 -0.910 Raw file had 398 H/Q atoms Start of MODEL 15 1 OH TYR 1 OH TYR 1 24.105 14.751 -5.717 2 1H TYR 1 HT2 TYR 1 25.341 8.557 -1.975 3 2H TYR 1 HT1 TYR 1 26.160 9.432 -3.178 4 3H TYR 1 HT3 TYR 1 24.841 10.132 -2.368 5 HA TYR 1 HA TYR 1 23.310 9.061 -3.591 6 1HB TYR 1 HB2 TYR 1 25.783 8.865 -5.332 7 2HB TYR 1 HB1 TYR 1 24.140 8.621 -5.921 8 HD1 TYR 1 HD1 TYR 1 22.442 10.555 -5.360 9 HD2 TYR 1 HD2 TYR 1 26.667 11.041 -5.318 10 HE1 TYR 1 HE1 TYR 1 22.166 12.981 -5.591 11 HE2 TYR 1 HE2 TYR 1 26.391 13.466 -5.550 12 HH TYR 1 HH TYR 1 23.451 15.039 -5.076 13 H ALA 2 HN ALA 2 22.397 7.171 -3.125 14 HA ALA 2 HA ALA 2 23.642 4.680 -4.032 15 1HB ALA 2 HB3 ALA 2 23.171 5.163 -1.078 16 2HB ALA 2 HB2 ALA 2 23.608 3.614 -1.791 17 3HB ALA 2 HB1 ALA 2 24.738 4.962 -1.856 18 H SER 3 HN SER 3 21.782 3.787 -1.525 19 HA SER 3 HA SER 3 19.173 4.172 -2.875 20 1HB SER 3 HB2 SER 3 20.663 1.596 -2.721 21 2HB SER 3 HB1 SER 3 18.918 1.534 -2.402 22 HG SER 3 HG1 SER 3 18.804 3.004 -4.313 23 H LEU 4 HN LEU 4 21.011 4.008 -0.124 24 HA LEU 4 HA LEU 4 18.761 3.179 1.630 25 1HB LEU 4 HB2 LEU 4 21.620 3.036 1.799 26 2HB LEU 4 HB1 LEU 4 21.022 3.987 3.153 27 HG LEU 4 HG LEU 4 19.376 2.176 3.658 28 1HD1 LEU 4 HD11 LEU 4 20.232 1.294 1.054 29 2HD1 LEU 4 HD13 LEU 4 20.584 0.029 2.227 30 3HD1 LEU 4 HD12 LEU 4 18.941 0.641 2.058 31 1HD2 LEU 4 HD21 LEU 4 21.653 2.247 4.722 32 2HD2 LEU 4 HD23 LEU 4 21.007 0.614 4.591 33 3HD2 LEU 4 HD22 LEU 4 22.235 1.169 3.458 34 H GLU 5 HN GLU 5 20.323 5.976 0.435 35 HA GLU 5 HA GLU 5 18.588 7.658 2.159 36 1HB GLU 5 HB2 GLU 5 21.590 7.859 1.956 37 2HB GLU 5 HB1 GLU 5 20.604 9.239 2.423 38 1HG GLU 5 HG2 GLU 5 19.631 7.924 4.278 39 2HG GLU 5 HG1 GLU 5 20.606 6.535 3.808 40 H GLU 6 HN GLU 6 18.066 7.106 -0.450 41 HA GLU 6 HA GLU 6 19.211 9.224 -2.143 42 1HB GLU 6 HB2 GLU 6 17.921 6.728 -2.584 43 2HB GLU 6 HB1 GLU 6 16.934 7.970 -3.346 44 1HG GLU 6 HG2 GLU 6 18.971 8.859 -4.480 45 2HG GLU 6 HG1 GLU 6 19.916 7.558 -3.760 46 H GLN 7 HN GLN 7 17.528 10.487 -3.498 47 HA GLN 7 HA GLN 7 15.744 11.840 -1.559 48 1HB GLN 7 HB2 GLN 7 16.732 12.547 -4.324 49 2HB GLN 7 HB1 GLN 7 15.490 13.486 -3.503 50 1HG GLN 7 HG2 GLN 7 18.116 12.847 -2.149 51 2HG GLN 7 HG1 GLN 7 17.951 14.248 -3.203 52 1HE2 GLN 7 HE22 GLN 7 17.100 15.246 0.319 53 2HE2 GLN 7 HE21 GLN 7 18.465 14.545 -0.410 54 H ASN 8 HN ASN 8 14.682 9.446 -2.015 55 HA ASN 8 HA ASN 8 12.236 10.107 -3.523 56 1HB ASN 8 HB2 ASN 8 14.263 8.141 -4.438 57 2HB ASN 8 HB1 ASN 8 12.582 7.619 -4.524 58 1HD2 ASN 8 HD22 ASN 8 13.952 10.491 -7.061 59 2HD2 ASN 8 HD21 ASN 8 14.947 9.857 -5.841 60 H ASN 9 HN ASN 9 11.438 10.024 -1.318 61 HA ASN 9 HA ASN 9 10.733 7.240 -0.547 62 1HB ASN 9 HB2 ASN 9 11.087 8.225 1.918 63 2HB ASN 9 HB1 ASN 9 12.396 7.442 1.037 64 1HD2 ASN 9 HD22 ASN 9 12.520 11.497 0.555 65 2HD2 ASN 9 HD21 ASN 9 11.134 10.622 0.113 66 H ASP 10 HN ASP 10 9.658 10.140 -1.418 67 HA ASP 10 HA ASP 10 7.427 10.266 0.554 68 1HB ASP 10 HB2 ASP 10 7.984 12.225 -1.677 69 2HB ASP 10 HB1 ASP 10 7.028 12.485 -0.221 70 H ALA 11 HN ALA 11 6.589 8.229 -0.443 71 HA ALA 11 HA ALA 11 4.350 8.727 -2.093 72 1HB ALA 11 HB3 ALA 11 6.862 8.393 -3.548 73 2HB ALA 11 HB2 ALA 11 5.633 7.235 -4.049 74 3HB ALA 11 HB1 ALA 11 5.301 8.963 -4.130 75 H LEU 12 HN LEU 12 3.194 6.786 -2.659 76 HA LEU 12 HA LEU 12 3.550 4.664 -0.745 77 1HB LEU 12 HB2 LEU 12 1.918 4.439 -3.269 78 2HB LEU 12 HB1 LEU 12 1.618 3.692 -1.706 79 HG LEU 12 HG LEU 12 1.410 6.641 -2.386 80 1HD1 LEU 12 HD12 LEU 12 -0.590 4.570 -1.416 81 2HD1 LEU 12 HD11 LEU 12 -0.942 6.283 -1.621 82 3HD1 LEU 12 HD13 LEU 12 -0.542 5.293 -3.022 83 1HD2 LEU 12 HD23 LEU 12 1.453 5.174 0.255 84 2HD2 LEU 12 HD22 LEU 12 2.345 6.620 -0.205 85 3HD2 LEU 12 HD21 LEU 12 0.610 6.710 0.085 86 H SER 13 HN SER 13 3.182 2.301 -2.052 87 HA SER 13 HA SER 13 5.792 1.986 -3.425 88 1HB SER 13 HB2 SER 13 6.007 0.196 -2.054 89 2HB SER 13 HB1 SER 13 4.337 0.399 -1.492 90 HG SER 13 HG1 SER 13 3.982 -1.309 -2.677 91 HA PRO 14 HA PRO 14 3.981 0.968 -7.319 92 1HB PRO 14 HB2 PRO 14 5.456 -1.363 -7.940 93 2HB PRO 14 HB1 PRO 14 5.863 0.294 -8.392 94 1HG PRO 14 HG2 PRO 14 7.112 -1.411 -6.340 95 2HG PRO 14 HG1 PRO 14 7.693 0.116 -7.005 96 1HD PRO 14 HD1 PRO 14 6.555 -0.280 -4.423 97 2HD PRO 14 HD2 PRO 14 6.925 1.270 -5.202 98 H ALA 15 HN ALA 15 4.618 -1.899 -5.328 99 HA ALA 15 HA ALA 15 2.805 -3.705 -6.470 100 1HB ALA 15 HB3 ALA 15 3.750 -3.326 -3.637 101 2HB ALA 15 HB2 ALA 15 2.635 -4.620 -4.061 102 3HB ALA 15 HB1 ALA 15 4.233 -4.557 -4.798 103 H ILE 16 HN ILE 16 2.079 -0.790 -4.873 104 HA ILE 16 HA ILE 16 -0.488 -1.535 -3.780 105 HB ILE 16 HB ILE 16 0.934 0.553 -3.239 106 1HG1 ILE 16 HG12 ILE 16 -2.043 0.862 -3.800 107 2HG1 ILE 16 HG11 ILE 16 -1.364 0.106 -2.366 108 1HG2 ILE 16 HG23 ILE 16 0.843 1.093 -5.833 109 2HG2 ILE 16 HG22 ILE 16 -0.678 1.869 -5.404 110 3HG2 ILE 16 HG21 ILE 16 0.824 2.398 -4.654 111 1HD1 ILE 16 HD3 ILE 16 -0.195 2.230 -1.819 112 2HD1 ILE 16 HD2 ILE 16 -0.936 2.986 -3.226 113 3HD1 ILE 16 HD1 ILE 16 -1.940 2.444 -1.885 114 NH1 ARG 17 NH2 ARG 17 0.885 3.785 -10.951 115 NH2 ARG 17 NH1 ARG 17 -0.541 5.376 -10.143 116 H ARG 17 HN ARG 17 0.583 -1.193 -6.944 117 HA ARG 17 HA ARG 17 -2.022 -0.306 -8.013 118 1HB ARG 17 HB2 ARG 17 0.551 -1.135 -9.379 119 2HB ARG 17 HB1 ARG 17 -0.887 -0.579 -10.229 120 1HG ARG 17 HG2 ARG 17 -0.011 1.171 -8.012 121 2HG ARG 17 HG1 ARG 17 1.115 1.077 -9.360 122 1HD ARG 17 HD2 ARG 17 -0.544 1.815 -10.921 123 2HD ARG 17 HD1 ARG 17 -1.847 1.570 -9.760 124 HE ARG 17 HE ARG 17 -0.939 3.510 -8.489 125 1HH1 ARG 17 HH21 ARG 17 1.202 2.837 -10.945 126 2HH1 ARG 17 HH22 ARG 17 1.319 4.452 -11.557 127 1HH2 ARG 17 HH11 ARG 17 -1.294 5.620 -9.530 128 2HH2 ARG 17 HH12 ARG 17 -0.133 6.071 -10.735 129 NH1 ARG 18 NH1 ARG 18 3.669 -7.361 -12.087 130 NH2 ARG 18 NH2 ARG 18 2.089 -8.337 -13.419 131 H ARG 18 HN ARG 18 0.087 -3.156 -8.348 132 HA ARG 18 HA ARG 18 -2.016 -4.726 -9.610 133 1HB ARG 18 HB2 ARG 18 0.707 -5.417 -8.499 134 2HB ARG 18 HB1 ARG 18 -0.364 -6.628 -9.196 135 1HG ARG 18 HG2 ARG 18 -0.387 -5.479 -11.328 136 2HG ARG 18 HG1 ARG 18 0.467 -4.097 -10.650 137 1HD ARG 18 HD2 ARG 18 2.483 -5.110 -10.903 138 2HD ARG 18 HD1 ARG 18 1.897 -6.610 -10.184 139 HE ARG 18 HE ARG 18 0.934 -6.172 -12.911 140 1HH1 ARG 18 HH11 ARG 18 3.924 -6.626 -11.460 141 2HH1 ARG 18 HH12 ARG 18 4.334 -8.069 -12.325 142 1HH2 ARG 18 HH21 ARG 18 1.160 -8.333 -13.790 143 2HH2 ARG 18 HH22 ARG 18 2.727 -9.061 -13.679 144 H LEU 19 HN LEU 19 -2.044 -3.579 -6.675 145 HA LEU 19 HA LEU 19 -2.476 -6.015 -5.103 146 1HB LEU 19 HB2 LEU 19 -1.600 -3.767 -4.220 147 2HB LEU 19 HB1 LEU 19 -3.268 -3.214 -4.307 148 HG LEU 19 HG LEU 19 -3.661 -5.562 -3.028 149 1HD1 LEU 19 HD11 LEU 19 -1.101 -5.877 -3.101 150 2HD1 LEU 19 HD13 LEU 19 -1.024 -4.589 -1.904 151 3HD1 LEU 19 HD12 LEU 19 -1.875 -6.085 -1.534 152 1HD2 LEU 19 HD21 LEU 19 -2.772 -2.954 -1.745 153 2HD2 LEU 19 HD23 LEU 19 -4.412 -3.343 -2.255 154 3HD2 LEU 19 HD22 LEU 19 -3.669 -4.229 -0.927 155 H LEU 20 HN LEU 20 -4.448 -3.528 -6.634 156 HA LEU 20 HA LEU 20 -6.967 -4.430 -5.583 157 1HB LEU 20 HB2 LEU 20 -6.313 -2.899 -8.112 158 2HB LEU 20 HB1 LEU 20 -7.939 -3.119 -7.475 159 HG LEU 20 HG LEU 20 -5.851 -2.072 -5.606 160 1HD1 LEU 20 HD12 LEU 20 -7.209 -0.414 -7.760 161 2HD1 LEU 20 HD11 LEU 20 -6.266 0.238 -6.423 162 3HD1 LEU 20 HD13 LEU 20 -5.483 -0.746 -7.655 163 1HD2 LEU 20 HD21 LEU 20 -8.188 -2.544 -4.888 164 2HD2 LEU 20 HD23 LEU 20 -7.802 -0.833 -4.749 165 3HD2 LEU 20 HD22 LEU 20 -8.775 -1.408 -6.098 166 H ALA 21 HN ALA 21 -5.112 -5.252 -8.461 167 HA ALA 21 HA ALA 21 -7.191 -6.952 -9.581 168 1HB ALA 21 HB3 ALA 21 -5.415 -5.880 -10.964 169 2HB ALA 21 HB2 ALA 21 -4.222 -6.915 -10.185 170 3HB ALA 21 HB1 ALA 21 -5.480 -7.625 -11.190 171 H GLU 22 HN GLU 22 -4.401 -7.411 -7.508 172 HA GLU 22 HA GLU 22 -4.217 -10.240 -7.611 173 1HB GLU 22 HB2 GLU 22 -2.550 -8.792 -6.496 174 2HB GLU 22 HB1 GLU 22 -3.722 -8.426 -5.235 175 1HG GLU 22 HG2 GLU 22 -3.782 -10.726 -4.510 176 2HG GLU 22 HG1 GLU 22 -2.862 -11.253 -5.917 177 H HIS 23 HN HIS 23 -6.176 -8.147 -5.527 178 HA HIS 23 HA HIS 23 -7.568 -10.546 -4.456 179 1HB HIS 23 HB2 HIS 23 -8.022 -7.675 -3.637 180 2HB HIS 23 HB1 HIS 23 -8.392 -9.135 -2.722 181 HD1 HIS 23 HD1 HIS 23 -5.942 -10.573 -2.563 182 HD2 HIS 23 HD2 HIS 23 -5.784 -6.518 -2.607 183 HE1 HIS 23 HE1 HIS 23 -3.782 -10.022 -1.601 184 H ASN 24 HN ASN 24 -7.848 -8.550 -7.035 185 HA ASN 24 HA ASN 24 -9.627 -7.960 -8.455 186 1HB ASN 24 HB2 ASN 24 -10.904 -10.352 -7.098 187 2HB ASN 24 HB1 ASN 24 -11.407 -9.646 -8.632 188 1HD2 ASN 24 HD22 ASN 24 -8.774 -12.497 -8.896 189 2HD2 ASN 24 HD21 ASN 24 -10.033 -12.342 -7.769 190 H LEU 25 HN LEU 25 -9.747 -6.080 -6.833 191 HA LEU 25 HA LEU 25 -12.567 -5.917 -5.889 192 1HB LEU 25 HB2 LEU 25 -10.087 -5.548 -4.262 193 2HB LEU 25 HB1 LEU 25 -11.464 -4.506 -3.926 194 HG LEU 25 HG LEU 25 -11.936 -7.455 -4.226 195 1HD1 LEU 25 HD11 LEU 25 -10.480 -6.077 -1.997 196 2HD1 LEU 25 HD13 LEU 25 -11.624 -7.349 -1.581 197 3HD1 LEU 25 HD12 LEU 25 -10.258 -7.703 -2.634 198 1HD2 LEU 25 HD21 LEU 25 -13.643 -5.457 -3.844 199 2HD2 LEU 25 HD23 LEU 25 -13.871 -6.991 -3.009 200 3HD2 LEU 25 HD22 LEU 25 -13.137 -5.630 -2.166 201 H ASP 26 HN ASP 26 -13.476 -3.874 -6.044 202 HA ASP 26 HA ASP 26 -11.941 -1.972 -7.723 203 1HB ASP 26 HB2 ASP 26 -14.845 -1.759 -6.910 204 2HB ASP 26 HB1 ASP 26 -14.047 -0.990 -8.279 205 H ALA 27 HN ALA 27 -10.810 -0.458 -6.685 206 HA ALA 27 HA ALA 27 -11.146 0.253 -3.947 207 1HB ALA 27 HB1 ALA 27 -9.393 0.938 -6.065 208 2HB ALA 27 HB3 ALA 27 -10.032 2.451 -5.431 209 3HB ALA 27 HB2 ALA 27 -9.210 1.324 -4.356 210 H SER 28 HN SER 28 -12.792 1.272 -6.794 211 HA SER 28 HA SER 28 -13.719 3.832 -6.093 212 1HB SER 28 HB2 SER 28 -15.928 2.601 -7.286 213 2HB SER 28 HB1 SER 28 -14.604 3.404 -8.152 214 HG SER 28 HG1 SER 28 -14.529 0.728 -7.206 215 H ALA 29 HN ALA 29 -14.461 0.773 -4.702 216 HA ALA 29 HA ALA 29 -16.893 1.772 -3.359 217 1HB ALA 29 HB2 ALA 29 -16.283 -0.691 -4.217 218 2HB ALA 29 HB1 ALA 29 -15.639 -0.817 -2.583 219 3HB ALA 29 HB3 ALA 29 -17.337 -0.426 -2.832 220 H ILE 30 HN ILE 30 -13.519 1.459 -2.764 221 HA ILE 30 HA ILE 30 -13.867 1.749 0.160 222 HB ILE 30 HB ILE 30 -11.291 1.677 -1.433 223 1HG1 ILE 30 HG12 ILE 30 -12.525 -0.351 -1.942 224 2HG1 ILE 30 HG11 ILE 30 -11.249 -0.767 -0.809 225 1HG2 ILE 30 HG22 ILE 30 -11.995 1.680 1.468 226 2HG2 ILE 30 HG21 ILE 30 -10.709 0.585 0.982 227 3HG2 ILE 30 HG23 ILE 30 -10.567 2.306 0.658 228 1HD1 ILE 30 HD3 ILE 30 -13.079 -0.341 1.024 229 2HD1 ILE 30 HD2 ILE 30 -14.215 -0.516 -0.308 230 3HD1 ILE 30 HD1 ILE 30 -13.136 -1.841 0.111 231 H LYS 31 HN LYS 31 -14.126 3.731 0.972 232 HA LYS 31 HA LYS 31 -13.213 6.072 -0.591 233 1HB LYS 31 HB2 LYS 31 -14.366 7.182 1.566 234 2HB LYS 31 HB1 LYS 31 -15.302 6.616 0.187 235 1HG LYS 31 HG2 LYS 31 -15.764 4.505 1.277 236 2HG LYS 31 HG1 LYS 31 -14.641 4.875 2.581 237 1HD LYS 31 HD2 LYS 31 -16.790 6.875 2.102 238 2HD LYS 31 HD1 LYS 31 -17.308 5.328 2.763 239 1HE LYS 31 HE2 LYS 31 -15.734 5.535 4.613 240 2HE LYS 31 HE1 LYS 31 -15.052 6.999 3.916 241 1HZ LYS 31 HZ1 LYS 31 -17.893 6.743 4.714 242 2HZ LYS 31 HZ3 LYS 31 -16.684 7.362 5.733 243 3HZ LYS 31 HZ2 LYS 31 -17.063 8.160 4.282 244 H GLY 32 HN GLY 32 -11.277 6.932 -0.218 245 1HA GLY 32 HA2 GLY 32 -9.690 6.156 2.092 246 2HA GLY 32 HA1 GLY 32 -9.207 7.312 0.853 247 H THR 33 HN THR 33 -9.493 7.186 3.991 248 HA THR 33 HA THR 33 -11.140 9.581 4.460 249 HB THR 33 HB THR 33 -10.858 9.109 6.787 250 HG1 THR 33 HG1 THR 33 -8.748 8.979 7.124 251 1HG2 THR 33 HG22 THR 33 -11.862 7.108 5.474 252 2HG2 THR 33 HG21 THR 33 -10.257 6.390 5.581 253 3HG2 THR 33 HG23 THR 33 -11.166 6.737 7.048 254 H GLY 34 HN GLY 34 -8.609 9.623 2.827 255 1HA GLY 34 HA2 GLY 34 -6.559 10.981 4.290 256 2HA GLY 34 HA1 GLY 34 -6.768 11.056 2.543 257 H VAL 35 HN VAL 35 -5.943 13.329 3.446 258 HA VAL 35 HA VAL 35 -7.992 15.084 4.509 259 HB VAL 35 HB VAL 35 -5.386 15.710 3.093 260 1HG1 VAL 35 HG12 VAL 35 -7.463 17.408 4.473 261 2HG1 VAL 35 HG11 VAL 35 -5.774 17.906 4.465 262 3HG1 VAL 35 HG13 VAL 35 -6.640 17.703 2.945 263 1HG2 VAL 35 HG23 VAL 35 -5.693 14.459 5.485 264 2HG2 VAL 35 HG22 VAL 35 -4.365 15.565 5.148 265 3HG2 VAL 35 HG21 VAL 35 -5.790 16.138 6.009 266 H GLY 36 HN GLY 36 -7.541 13.713 1.496 267 1HA GLY 36 HA2 GLY 36 -9.484 15.607 0.311 268 2HA GLY 36 HA1 GLY 36 -7.957 15.398 -0.543 269 H GLY 37 HN GLY 37 -9.574 12.833 1.210 270 1HA GLY 37 HA2 GLY 37 -10.702 10.912 0.431 271 2HA GLY 37 HA1 GLY 37 -10.869 11.705 -1.134 272 NH1 ARG 38 NH1 ARG 38 -1.394 13.709 -2.301 273 NH2 ARG 38 NH2 ARG 38 -0.443 11.834 -1.407 274 H ARG 38 HN ARG 38 -7.692 11.686 0.055 275 HA ARG 38 HA ARG 38 -6.702 10.110 -2.121 276 1HB ARG 38 HB2 ARG 38 -5.476 11.051 0.469 277 2HB ARG 38 HB1 ARG 38 -4.570 10.065 -0.672 278 1HG ARG 38 HG2 ARG 38 -5.056 11.740 -2.460 279 2HG ARG 38 HG1 ARG 38 -5.879 12.741 -1.268 280 1HD ARG 38 HD2 ARG 38 -3.737 13.667 -1.204 281 2HD ARG 38 HD1 ARG 38 -3.600 12.453 0.067 282 HE ARG 38 HE ARG 38 -2.825 11.079 -2.196 283 1HH1 ARG 38 HH11 ARG 38 -2.215 14.189 -2.609 284 2HH1 ARG 38 HH12 ARG 38 -0.501 14.156 -2.362 285 1HH2 ARG 38 HH21 ARG 38 -0.552 10.908 -1.044 286 2HH2 ARG 38 HH22 ARG 38 0.465 12.249 -1.452 287 H LEU 39 HN LEU 39 -6.263 7.971 -2.303 288 HA LEU 39 HA LEU 39 -7.264 6.220 -0.142 289 1HB LEU 39 HB2 LEU 39 -7.936 5.824 -2.517 290 2HB LEU 39 HB1 LEU 39 -6.253 5.505 -2.910 291 HG LEU 39 HG LEU 39 -6.239 3.632 -1.256 292 1HD1 LEU 39 HD11 LEU 39 -8.970 4.716 -0.751 293 2HD1 LEU 39 HD13 LEU 39 -8.815 2.964 -0.755 294 3HD1 LEU 39 HD12 LEU 39 -7.854 3.930 0.360 295 1HD2 LEU 39 HD23 LEU 39 -6.788 3.235 -3.654 296 2HD2 LEU 39 HD22 LEU 39 -7.616 2.100 -2.593 297 3HD2 LEU 39 HD21 LEU 39 -8.494 3.463 -3.282 298 H THR 40 HN THR 40 -5.878 5.579 1.378 299 HA THR 40 HA THR 40 -2.978 5.528 0.789 300 HB THR 40 HB THR 40 -2.660 5.494 3.173 301 HG1 THR 40 HG1 THR 40 -5.410 4.783 3.309 302 1HG2 THR 40 HG21 THR 40 -3.945 7.582 2.300 303 2HG2 THR 40 HG23 THR 40 -5.386 6.803 2.947 304 3HG2 THR 40 HG22 THR 40 -4.065 7.246 4.024 305 NH1 ARG 41 NH2 ARG 41 3.616 -0.404 1.648 306 NH2 ARG 41 NH1 ARG 41 2.777 -2.214 2.763 307 H ARG 41 HN ARG 41 -1.848 3.609 2.067 308 HA ARG 41 HA ARG 41 -2.918 1.149 0.827 309 1HB ARG 41 HB2 ARG 41 -0.447 1.951 0.778 310 2HB ARG 41 HB1 ARG 41 -0.371 1.323 2.420 311 1HG ARG 41 HG2 ARG 41 -1.155 -0.882 1.615 312 2HG ARG 41 HG1 ARG 41 -1.238 -0.253 -0.027 313 1HD ARG 41 HD2 ARG 41 0.878 -1.419 0.209 314 2HD ARG 41 HD1 ARG 41 1.227 0.307 0.155 315 HE ARG 41 HE ARG 41 0.943 -0.257 2.867 316 1HH1 ARG 41 HH21 ARG 41 3.453 0.472 1.192 317 2HH1 ARG 41 HH22 ARG 41 4.544 -0.771 1.710 318 1HH2 ARG 41 HH11 ARG 41 1.988 -2.695 3.143 319 2HH2 ARG 41 HH12 ARG 41 3.692 -2.611 2.844 320 H GLU 42 HN GLU 42 -3.158 2.707 3.764 321 HA GLU 42 HA GLU 42 -3.305 0.208 5.356 322 1HB GLU 42 HB2 GLU 42 -2.434 2.733 5.990 323 2HB GLU 42 HB1 GLU 42 -4.062 2.736 6.657 324 1HG GLU 42 HG2 GLU 42 -1.892 0.684 7.216 325 2HG GLU 42 HG1 GLU 42 -2.513 1.883 8.348 326 H ASP 43 HN ASP 43 -5.304 1.900 3.373 327 HA ASP 43 HA ASP 43 -7.736 1.552 5.034 328 1HB ASP 43 HB2 ASP 43 -7.106 2.963 2.463 329 2HB ASP 43 HB1 ASP 43 -8.776 2.526 2.819 330 H VAL 44 HN VAL 44 -6.629 0.641 1.773 331 HA VAL 44 HA VAL 44 -8.725 -1.189 1.213 332 HB VAL 44 HB VAL 44 -5.848 -1.373 0.281 333 1HG1 VAL 44 HG11 VAL 44 -8.470 -2.358 -0.897 334 2HG1 VAL 44 HG13 VAL 44 -6.904 -2.459 -1.697 335 3HG1 VAL 44 HG12 VAL 44 -7.198 -3.370 -0.220 336 1HG2 VAL 44 HG23 VAL 44 -7.799 0.683 -0.103 337 2HG2 VAL 44 HG22 VAL 44 -6.219 0.537 -0.866 338 3HG2 VAL 44 HG21 VAL 44 -7.633 -0.189 -1.625 339 H GLU 45 HN GLU 45 -5.533 -1.751 2.660 340 HA GLU 45 HA GLU 45 -5.662 -4.544 2.958 341 1HB GLU 45 HB2 GLU 45 -3.996 -2.478 3.870 342 2HB GLU 45 HB1 GLU 45 -4.531 -3.313 5.325 343 1HG GLU 45 HG2 GLU 45 -2.538 -4.441 4.529 344 2HG GLU 45 HG1 GLU 45 -3.909 -5.496 4.194 345 H LYS 46 HN LYS 46 -7.145 -2.018 4.897 346 HA LYS 46 HA LYS 46 -8.029 -3.774 7.018 347 1HB LYS 46 HB2 LYS 46 -7.869 -1.100 6.808 348 2HB LYS 46 HB1 LYS 46 -9.568 -1.303 6.395 349 1HG LYS 46 HG2 LYS 46 -9.915 -2.606 8.477 350 2HG LYS 46 HG1 LYS 46 -8.217 -2.398 8.891 351 1HD LYS 46 HD2 LYS 46 -9.785 0.070 8.272 352 2HD LYS 46 HD1 LYS 46 -10.103 -0.725 9.808 353 1HE LYS 46 HE2 LYS 46 -7.270 -0.195 8.922 354 2HE LYS 46 HE1 LYS 46 -8.208 1.070 9.707 355 1HZ LYS 46 HZ1 LYS 46 -8.241 -1.532 10.994 356 2HZ LYS 46 HZ3 LYS 46 -6.760 -0.702 11.030 357 3HZ LYS 46 HZ2 LYS 46 -8.155 0.021 11.675 358 H HIS 47 HN HIS 47 -9.397 -2.707 3.969 359 HA HIS 47 HA HIS 47 -12.064 -3.676 4.432 360 1HB HIS 47 HB2 HIS 47 -11.677 -2.115 2.633 361 2HB HIS 47 HB1 HIS 47 -10.512 -3.199 1.877 362 HD1 HIS 47 HD1 HIS 47 -14.126 -2.890 2.439 363 HD2 HIS 47 HD2 HIS 47 -11.596 -5.302 0.379 364 HE1 HIS 47 HE1 HIS 47 -15.563 -4.227 1.011 365 H LEU 48 HN LEU 48 -9.097 -5.232 3.612 366 HA LEU 48 HA LEU 48 -10.359 -7.645 2.540 367 1HB LEU 48 HB2 LEU 48 -7.539 -6.883 3.273 368 2HB LEU 48 HB1 LEU 48 -7.950 -8.541 2.852 369 HG LEU 48 HG LEU 48 -8.929 -6.369 1.041 370 1HD1 LEU 48 HD12 LEU 48 -6.056 -7.187 1.431 371 2HD1 LEU 48 HD11 LEU 48 -6.630 -6.752 -0.176 372 3HD1 LEU 48 HD13 LEU 48 -6.718 -5.582 1.136 373 1HD2 LEU 48 HD21 LEU 48 -9.243 -8.988 0.919 374 2HD2 LEU 48 HD23 LEU 48 -8.904 -8.085 -0.553 375 3HD2 LEU 48 HD22 LEU 48 -7.611 -8.958 0.261 376 H ALA 49 HN ALA 49 -8.263 -7.136 5.378 377 HA ALA 49 HA ALA 49 -10.092 -8.814 6.991 378 1HB ALA 49 HB3 ALA 49 -7.163 -9.486 6.602 379 2HB ALA 49 HB2 ALA 49 -8.258 -10.299 7.717 380 3HB ALA 49 HB1 ALA 49 -8.521 -10.420 5.980 381 H LYS 50 HN LYS 50 -9.422 -8.837 9.307 382 HA LYS 50 HA LYS 50 -8.545 -6.138 10.076 383 1HB LYS 50 HB2 LYS 50 -10.036 -8.338 11.310 384 2HB LYS 50 HB1 LYS 50 -8.913 -7.558 12.418 385 1HG LYS 50 HG2 LYS 50 -9.885 -5.388 11.996 386 2HG LYS 50 HG1 LYS 50 -10.856 -6.020 10.671 387 1HD LYS 50 HD2 LYS 50 -12.447 -6.830 12.080 388 2HD LYS 50 HD1 LYS 50 -11.248 -7.477 13.195 389 1HE LYS 50 HE2 LYS 50 -11.997 -4.542 12.984 390 2HE LYS 50 HE1 LYS 50 -12.614 -5.642 14.210 391 1HZ LYS 50 HZ1 LYS 50 -9.714 -5.395 13.848 392 2HZ LYS 50 HZ3 LYS 50 -10.547 -4.173 14.683 393 3HZ LYS 50 HZ2 LYS 50 -10.601 -5.775 15.245 394 H ALA 51 HN ALA 51 -6.749 -5.676 11.365 395 HA ALA 51 HA ALA 51 -4.871 -7.893 11.964 396 1HB ALA 51 HB3 ALA 51 -4.244 -7.100 9.714 397 2HB ALA 51 HB2 ALA 51 -4.105 -5.457 10.333 398 3HB ALA 51 HB1 ALA 51 -2.995 -6.704 10.891 Raw file had 398 H/Q atoms Start of MODEL 16 1 OH TYR 1 OH TYR 1 29.396 -1.951 9.500 2 1H TYR 1 HT1 TYR 1 25.553 1.999 5.784 3 2H TYR 1 HT3 TYR 1 26.420 0.629 5.279 4 3H TYR 1 HT2 TYR 1 26.705 1.297 6.815 5 HA TYR 1 HA TYR 1 27.665 3.248 5.888 6 1HB TYR 1 HB2 TYR 1 28.863 1.079 4.194 7 2HB TYR 1 HB1 TYR 1 29.672 2.338 5.124 8 HD1 TYR 1 HD1 TYR 1 27.902 -0.899 5.358 9 HD2 TYR 1 HD2 TYR 1 30.120 2.040 7.487 10 HE1 TYR 1 HE1 TYR 1 28.137 -2.446 7.247 11 HE2 TYR 1 HE2 TYR 1 30.356 0.493 9.376 12 HH TYR 1 HH TYR 1 30.011 -2.642 9.243 13 H ALA 2 HN ALA 2 28.954 2.763 3.190 14 HA ALA 2 HA ALA 2 26.646 3.217 1.383 15 1HB ALA 2 HB2 ALA 2 28.269 5.329 2.442 16 2HB ALA 2 HB1 ALA 2 28.582 5.190 0.715 17 3HB ALA 2 HB3 ALA 2 26.938 5.444 1.295 18 H SER 3 HN SER 3 26.972 2.004 -0.365 19 HA SER 3 HA SER 3 29.697 1.843 -1.528 20 1HB SER 3 HB2 SER 3 28.030 -0.604 -0.836 21 2HB SER 3 HB1 SER 3 29.587 -0.618 -1.689 22 HG SER 3 HG1 SER 3 30.580 -0.180 0.117 23 H LEU 4 HN LEU 4 28.991 -0.236 -3.363 24 HA LEU 4 HA LEU 4 27.874 1.261 -5.483 25 1HB LEU 4 HB2 LEU 4 27.864 -1.746 -5.107 26 2HB LEU 4 HB1 LEU 4 27.592 -0.917 -6.634 27 HG LEU 4 HG LEU 4 30.112 -0.662 -4.947 28 1HD1 LEU 4 HD13 LEU 4 29.768 -2.923 -5.997 29 2HD1 LEU 4 HD12 LEU 4 29.682 -2.133 -7.568 30 3HD1 LEU 4 HD11 LEU 4 31.171 -2.069 -6.632 31 1HD2 LEU 4 HD21 LEU 4 29.131 0.594 -7.489 32 2HD2 LEU 4 HD23 LEU 4 30.107 1.294 -6.202 33 3HD2 LEU 4 HD22 LEU 4 30.843 0.202 -7.370 34 H GLU 5 HN GLU 5 26.189 -1.653 -4.451 35 HA GLU 5 HA GLU 5 23.623 -0.172 -4.723 36 1HB GLU 5 HB2 GLU 5 23.523 -3.077 -4.262 37 2HB GLU 5 HB1 GLU 5 22.723 -2.108 -5.494 38 1HG GLU 5 HG2 GLU 5 24.994 -1.879 -6.630 39 2HG GLU 5 HG1 GLU 5 25.590 -3.096 -5.503 40 H GLU 6 HN GLU 6 21.924 -0.558 -3.152 41 HA GLU 6 HA GLU 6 22.871 -1.472 -0.479 42 1HB GLU 6 HB2 GLU 6 22.462 1.246 -1.216 43 2HB GLU 6 HB1 GLU 6 21.152 0.794 -0.131 44 1HG GLU 6 HG2 GLU 6 23.033 1.586 1.209 45 2HG GLU 6 HG1 GLU 6 22.865 -0.151 1.453 46 H GLN 7 HN GLN 7 21.359 -2.582 0.650 47 HA GLN 7 HA GLN 7 18.776 -3.071 -0.701 48 1HB GLN 7 HB2 GLN 7 20.515 -4.541 1.097 49 2HB GLN 7 HB1 GLN 7 18.856 -4.545 1.682 50 1HG GLN 7 HG2 GLN 7 18.060 -5.346 -0.502 51 2HG GLN 7 HG1 GLN 7 19.698 -5.274 -1.146 52 1HE2 GLN 7 HE22 GLN 7 19.717 -8.732 -0.244 53 2HE2 GLN 7 HE21 GLN 7 19.489 -7.652 -1.533 54 H ASN 8 HN ASN 8 19.669 -0.639 1.056 55 HA ASN 8 HA ASN 8 17.537 -0.730 3.110 56 1HB ASN 8 HB2 ASN 8 19.910 0.996 2.569 57 2HB ASN 8 HB1 ASN 8 18.555 1.720 3.432 58 1HD2 ASN 8 HD22 ASN 8 20.891 -1.053 5.277 59 2HD2 ASN 8 HD21 ASN 8 21.139 -0.646 3.648 60 H ASN 9 HN ASN 9 15.754 -0.727 1.618 61 HA ASN 9 HA ASN 9 14.929 1.999 0.907 62 1HB ASN 9 HB2 ASN 9 14.528 1.508 -1.462 63 2HB ASN 9 HB1 ASN 9 16.233 1.273 -1.084 64 1HD2 ASN 9 HD22 ASN 9 14.820 -1.713 -2.957 65 2HD2 ASN 9 HD21 ASN 9 14.756 -0.045 -3.264 66 H ASP 10 HN ASP 10 12.911 2.093 1.656 67 HA ASP 10 HA ASP 10 11.006 -0.056 0.953 68 1HB ASP 10 HB2 ASP 10 12.132 -0.547 3.226 69 2HB ASP 10 HB1 ASP 10 11.202 0.822 3.831 70 H ALA 11 HN ALA 11 9.022 0.749 0.538 71 HA ALA 11 HA ALA 11 8.063 3.204 1.810 72 1HB ALA 11 HB1 ALA 11 9.643 3.778 -0.225 73 2HB ALA 11 HB3 ALA 11 8.226 3.352 -1.178 74 3HB ALA 11 HB2 ALA 11 8.136 4.660 -0.002 75 H LEU 12 HN LEU 12 6.155 3.851 -0.190 76 HA LEU 12 HA LEU 12 3.970 2.271 0.448 77 1HB LEU 12 HB2 LEU 12 4.570 3.666 -2.170 78 2HB LEU 12 HB1 LEU 12 2.994 2.995 -1.765 79 HG LEU 12 HG LEU 12 4.234 4.762 0.285 80 1HD1 LEU 12 HD12 LEU 12 3.109 5.789 -2.344 81 2HD1 LEU 12 HD11 LEU 12 3.429 6.792 -0.934 82 3HD1 LEU 12 HD13 LEU 12 4.760 5.999 -1.769 83 1HD2 LEU 12 HD23 LEU 12 1.984 3.708 0.521 84 2HD2 LEU 12 HD22 LEU 12 1.889 5.466 0.525 85 3HD2 LEU 12 HD21 LEU 12 1.452 4.563 -0.923 86 H SER 13 HN SER 13 2.861 0.545 -0.624 87 HA SER 13 HA SER 13 4.536 -1.612 -1.406 88 1HB SER 13 HB2 SER 13 1.957 -2.142 -2.418 89 2HB SER 13 HB1 SER 13 2.598 -2.635 -0.837 90 HG SER 13 HG1 SER 13 0.796 -1.276 -0.567 91 HA PRO 14 HA PRO 14 5.116 -0.045 -5.649 92 1HB PRO 14 HB2 PRO 14 6.383 -2.502 -6.437 93 2HB PRO 14 HB1 PRO 14 7.132 -0.928 -6.167 94 1HG PRO 14 HG2 PRO 14 7.312 -3.267 -4.483 95 2HG PRO 14 HG1 PRO 14 8.034 -1.682 -4.198 96 1HD PRO 14 HD1 PRO 14 5.771 -2.879 -2.850 97 2HD PRO 14 HD2 PRO 14 6.521 -1.301 -2.533 98 H ALA 15 HN ALA 15 3.605 -2.936 -4.578 99 HA ALA 15 HA ALA 15 2.410 -3.453 -7.253 100 1HB ALA 15 HB2 ALA 15 3.330 -5.368 -5.949 101 2HB ALA 15 HB1 ALA 15 2.145 -5.042 -4.688 102 3HB ALA 15 HB3 ALA 15 1.612 -5.547 -6.287 103 H ILE 16 HN ILE 16 1.776 -1.676 -4.517 104 HA ILE 16 HA ILE 16 -0.893 -2.030 -3.842 105 HB ILE 16 HB ILE 16 0.677 -0.248 -2.957 106 1HG1 ILE 16 HG12 ILE 16 -2.094 0.634 -3.841 107 2HG1 ILE 16 HG11 ILE 16 -1.733 -0.288 -2.386 108 1HG2 ILE 16 HG23 ILE 16 1.152 0.535 -5.390 109 2HG2 ILE 16 HG22 ILE 16 -0.356 1.431 -5.241 110 3HG2 ILE 16 HG21 ILE 16 0.982 1.770 -4.147 111 1HD1 ILE 16 HD3 ILE 16 -0.077 1.702 -1.880 112 2HD1 ILE 16 HD2 ILE 16 -1.100 2.585 -3.009 113 3HD1 ILE 16 HD1 ILE 16 -1.795 1.897 -1.546 114 NH1 ARG 17 NH1 ARG 17 -1.681 2.804 -11.307 115 NH2 ARG 17 NH2 ARG 17 -0.314 4.627 -11.472 116 H ARG 17 HN ARG 17 0.403 -0.934 -6.857 117 HA ARG 17 HA ARG 17 -2.155 0.118 -7.832 118 1HB ARG 17 HB2 ARG 17 0.338 -0.537 -9.419 119 2HB ARG 17 HB1 ARG 17 -0.978 0.524 -9.906 120 1HG ARG 17 HG2 ARG 17 -0.411 1.810 -7.687 121 2HG ARG 17 HG1 ARG 17 1.134 0.976 -7.808 122 1HD ARG 17 HD2 ARG 17 1.652 2.831 -9.085 123 2HD ARG 17 HD1 ARG 17 0.930 1.841 -10.354 124 HE ARG 17 HE ARG 17 -0.677 3.863 -8.840 125 1HH1 ARG 17 HH11 ARG 17 -2.013 2.028 -10.771 126 2HH1 ARG 17 HH12 ARG 17 -2.041 2.967 -12.225 127 1HH2 ARG 17 HH21 ARG 17 0.378 5.219 -11.058 128 2HH2 ARG 17 HH22 ARG 17 -0.652 4.822 -12.392 129 NH1 ARG 18 NH1 ARG 18 2.706 -2.510 -13.286 130 NH2 ARG 18 NH2 ARG 18 4.548 -3.750 -12.746 131 H ARG 18 HN ARG 18 -0.271 -2.831 -8.118 132 HA ARG 18 HA ARG 18 -2.360 -4.000 -9.899 133 1HB ARG 18 HB2 ARG 18 0.118 -5.492 -9.165 134 2HB ARG 18 HB1 ARG 18 -0.757 -5.461 -10.691 135 1HG ARG 18 HG2 ARG 18 0.001 -3.056 -10.969 136 2HG ARG 18 HG1 ARG 18 1.036 -3.288 -9.564 137 1HD ARG 18 HD2 ARG 18 1.872 -5.413 -10.883 138 2HD ARG 18 HD1 ARG 18 1.229 -4.560 -12.284 139 HE ARG 18 HE ARG 18 3.214 -3.243 -10.478 140 1HH1 ARG 18 HH11 ARG 18 1.801 -2.165 -13.034 141 2HH1 ARG 18 HH12 ARG 18 3.105 -2.268 -14.170 142 1HH2 ARG 18 HH21 ARG 18 5.024 -4.335 -12.089 143 2HH2 ARG 18 HH22 ARG 18 4.978 -3.528 -13.621 144 H LEU 19 HN LEU 19 -1.865 -3.684 -6.710 145 HA LEU 19 HA LEU 19 -2.300 -6.446 -5.854 146 1HB LEU 19 HB2 LEU 19 -1.184 -4.453 -4.556 147 2HB LEU 19 HB1 LEU 19 -2.841 -4.070 -4.105 148 HG LEU 19 HG LEU 19 -2.904 -6.701 -3.589 149 1HD1 LEU 19 HD13 LEU 19 -0.542 -6.990 -4.373 150 2HD1 LEU 19 HD12 LEU 19 -0.015 -5.915 -3.082 151 3HD1 LEU 19 HD11 LEU 19 -0.758 -7.462 -2.690 152 1HD2 LEU 19 HD21 LEU 19 -1.671 -4.583 -1.794 153 2HD2 LEU 19 HD23 LEU 19 -3.389 -4.928 -1.958 154 3HD2 LEU 19 HD22 LEU 19 -2.317 -6.121 -1.232 155 H LEU 20 HN LEU 20 -4.256 -3.975 -7.066 156 HA LEU 20 HA LEU 20 -6.681 -4.768 -5.611 157 1HB LEU 20 HB2 LEU 20 -6.295 -2.929 -7.988 158 2HB LEU 20 HB1 LEU 20 -7.803 -3.136 -7.106 159 HG LEU 20 HG LEU 20 -5.343 -2.469 -5.532 160 1HD1 LEU 20 HD11 LEU 20 -6.940 -0.478 -7.183 161 2HD1 LEU 20 HD13 LEU 20 -5.755 -0.045 -5.954 162 3HD1 LEU 20 HD12 LEU 20 -5.242 -0.885 -7.414 163 1HD2 LEU 20 HD23 LEU 20 -7.532 -2.920 -4.444 164 2HD2 LEU 20 HD22 LEU 20 -7.016 -1.258 -4.178 165 3HD2 LEU 20 HD21 LEU 20 -8.255 -1.615 -5.377 166 H ALA 21 HN ALA 21 -5.255 -5.254 -8.791 167 HA ALA 21 HA ALA 21 -7.586 -6.805 -9.711 168 1HB ALA 21 HB2 ALA 21 -5.746 -5.298 -11.041 169 2HB ALA 21 HB1 ALA 21 -5.078 -6.910 -11.272 170 3HB ALA 21 HB3 ALA 21 -6.717 -6.552 -11.805 171 H GLU 22 HN GLU 22 -5.042 -7.425 -7.724 172 HA GLU 22 HA GLU 22 -4.519 -10.165 -8.708 173 1HB GLU 22 HB2 GLU 22 -2.821 -8.459 -7.605 174 2HB GLU 22 HB1 GLU 22 -3.454 -9.137 -6.108 175 1HG GLU 22 HG2 GLU 22 -2.967 -11.437 -7.026 176 2HG GLU 22 HG1 GLU 22 -2.176 -10.667 -8.399 177 H HIS 23 HN HIS 23 -6.631 -8.565 -6.603 178 HA HIS 23 HA HIS 23 -7.467 -11.185 -5.435 179 1HB HIS 23 HB2 HIS 23 -7.377 -8.586 -3.888 180 2HB HIS 23 HB1 HIS 23 -7.797 -10.174 -3.259 181 HD1 HIS 23 HD1 HIS 23 -5.632 -11.872 -4.001 182 HD2 HIS 23 HD2 HIS 23 -4.827 -7.981 -3.172 183 HE1 HIS 23 HE1 HIS 23 -3.265 -11.825 -3.463 184 H ASN 24 HN ASN 24 -8.335 -8.942 -7.485 185 HA ASN 24 HA ASN 24 -10.397 -8.138 -8.277 186 1HB ASN 24 HB2 ASN 24 -10.853 -10.649 -7.966 187 2HB ASN 24 HB1 ASN 24 -11.677 -10.195 -6.477 188 1HD2 ASN 24 HD22 ASN 24 -14.029 -8.094 -8.500 189 2HD2 ASN 24 HD21 ASN 24 -12.892 -7.767 -7.284 190 H LEU 25 HN LEU 25 -9.793 -6.239 -6.872 191 HA LEU 25 HA LEU 25 -11.865 -5.849 -4.738 192 1HB LEU 25 HB2 LEU 25 -9.095 -4.634 -4.822 193 2HB LEU 25 HB1 LEU 25 -10.281 -4.435 -3.538 194 HG LEU 25 HG LEU 25 -9.083 -7.089 -4.403 195 1HD1 LEU 25 HD13 LEU 25 -7.439 -5.603 -3.286 196 2HD1 LEU 25 HD12 LEU 25 -8.556 -5.388 -1.942 197 3HD1 LEU 25 HD11 LEU 25 -7.857 -6.972 -2.259 198 1HD2 LEU 25 HD23 LEU 25 -11.242 -6.281 -2.515 199 2HD2 LEU 25 HD22 LEU 25 -11.037 -7.784 -3.407 200 3HD2 LEU 25 HD21 LEU 25 -10.118 -7.503 -1.933 201 H ASP 26 HN ASP 26 -12.975 -3.930 -4.759 202 HA ASP 26 HA ASP 26 -12.591 -2.249 -7.188 203 1HB ASP 26 HB2 ASP 26 -14.925 -1.410 -5.932 204 2HB ASP 26 HB1 ASP 26 -14.830 -2.536 -7.284 205 H ALA 27 HN ALA 27 -10.909 -0.916 -6.487 206 HA ALA 27 HA ALA 27 -10.582 0.353 -4.025 207 1HB ALA 27 HB2 ALA 27 -10.019 1.372 -6.816 208 2HB ALA 27 HB1 ALA 27 -9.507 2.230 -5.366 209 3HB ALA 27 HB3 ALA 27 -8.887 0.617 -5.700 210 H SER 28 HN SER 28 -12.520 1.491 -6.775 211 HA SER 28 HA SER 28 -13.400 3.948 -5.787 212 1HB SER 28 HB2 SER 28 -15.697 3.012 -6.953 213 2HB SER 28 HB1 SER 28 -14.310 3.615 -7.880 214 HG SER 28 HG1 SER 28 -14.230 1.000 -6.897 215 H ALA 29 HN ALA 29 -14.443 0.728 -4.870 216 HA ALA 29 HA ALA 29 -16.702 1.580 -3.284 217 1HB ALA 29 HB3 ALA 29 -16.341 -0.754 -4.146 218 2HB ALA 29 HB2 ALA 29 -15.059 -0.941 -2.954 219 3HB ALA 29 HB1 ALA 29 -16.720 -0.685 -2.428 220 H ILE 30 HN ILE 30 -13.297 0.994 -2.590 221 HA ILE 30 HA ILE 30 -13.516 1.272 0.264 222 HB ILE 30 HB ILE 30 -11.249 1.497 -1.705 223 1HG1 ILE 30 HG12 ILE 30 -12.315 -0.726 -0.859 224 2HG1 ILE 30 HG11 ILE 30 -10.565 -0.591 -0.855 225 1HG2 ILE 30 HG23 ILE 30 -11.281 2.349 1.171 226 2HG2 ILE 30 HG22 ILE 30 -9.850 1.529 0.557 227 3HG2 ILE 30 HG21 ILE 30 -10.396 3.022 -0.188 228 1HD1 ILE 30 HD2 ILE 30 -12.010 0.247 1.636 229 2HD1 ILE 30 HD1 ILE 30 -11.901 -1.464 1.293 230 3HD1 ILE 30 HD3 ILE 30 -10.437 -0.510 1.463 231 H LYS 31 HN LYS 31 -13.752 3.053 1.476 232 HA LYS 31 HA LYS 31 -14.093 5.642 0.200 233 1HB LYS 31 HB2 LYS 31 -13.875 5.039 3.158 234 2HB LYS 31 HB1 LYS 31 -14.616 6.454 2.418 235 1HG LYS 31 HG2 LYS 31 -16.573 5.330 2.341 236 2HG LYS 31 HG1 LYS 31 -15.838 4.203 1.206 237 1HD LYS 31 HD2 LYS 31 -15.002 2.834 3.073 238 2HD LYS 31 HD1 LYS 31 -15.671 3.978 4.231 239 1HE LYS 31 HE2 LYS 31 -17.478 2.783 2.150 240 2HE LYS 31 HE1 LYS 31 -17.048 1.825 3.561 241 1HZ LYS 31 HZ2 LYS 31 -17.746 3.862 4.883 242 2HZ LYS 31 HZ1 LYS 31 -18.494 4.394 3.454 243 3HZ LYS 31 HZ3 LYS 31 -18.976 2.931 4.170 244 H GLY 32 HN GLY 32 -12.024 6.006 -0.753 245 1HA GLY 32 HA2 GLY 32 -9.662 6.190 0.972 246 2HA GLY 32 HA1 GLY 32 -9.723 6.593 -0.741 247 H THR 33 HN THR 33 -10.831 7.752 2.428 248 HA THR 33 HA THR 33 -11.021 10.506 1.365 249 HB THR 33 HB THR 33 -12.076 11.050 3.506 250 HG1 THR 33 HG1 THR 33 -11.960 9.395 5.125 251 1HG2 THR 33 HG23 THR 33 -13.323 9.391 1.867 252 2HG2 THR 33 HG22 THR 33 -12.925 8.182 3.085 253 3HG2 THR 33 HG21 THR 33 -13.926 9.567 3.512 254 H GLY 34 HN GLY 34 -8.427 9.481 1.315 255 1HA GLY 34 HA2 GLY 34 -6.953 10.311 3.681 256 2HA GLY 34 HA1 GLY 34 -6.245 9.866 2.131 257 H VAL 35 HN VAL 35 -5.300 12.023 3.626 258 HA VAL 35 HA VAL 35 -6.308 14.570 3.151 259 HB VAL 35 HB VAL 35 -3.391 13.817 2.843 260 1HG1 VAL 35 HG11 VAL 35 -4.788 16.348 3.780 261 2HG1 VAL 35 HG13 VAL 35 -3.044 16.103 3.743 262 3HG1 VAL 35 HG12 VAL 35 -3.960 16.147 2.240 263 1HG2 VAL 35 HG21 VAL 35 -5.202 13.567 5.097 264 2HG2 VAL 35 HG23 VAL 35 -3.509 13.095 4.984 265 3HG2 VAL 35 HG22 VAL 35 -3.936 14.738 5.453 266 H GLY 36 HN GLY 36 -6.707 15.776 1.397 267 1HA GLY 36 HA2 GLY 36 -6.420 16.612 -0.812 268 2HA GLY 36 HA1 GLY 36 -5.169 15.401 -1.076 269 H GLY 37 HN GLY 37 -7.865 13.977 0.282 270 1HA GLY 37 HA2 GLY 37 -9.529 12.570 -0.591 271 2HA GLY 37 HA1 GLY 37 -9.606 13.677 -1.959 272 NH1 ARG 38 NH1 ARG 38 -2.369 12.219 -7.017 273 NH2 ARG 38 NH2 ARG 38 -2.453 14.214 -5.908 274 H ARG 38 HN ARG 38 -7.376 11.228 -0.638 275 HA ARG 38 HA ARG 38 -7.298 9.954 -3.317 276 1HB ARG 38 HB2 ARG 38 -5.062 11.375 -1.995 277 2HB ARG 38 HB1 ARG 38 -4.666 9.800 -2.673 278 1HG ARG 38 HG2 ARG 38 -5.357 10.447 -4.858 279 2HG ARG 38 HG1 ARG 38 -6.217 11.859 -4.254 280 1HD ARG 38 HD2 ARG 38 -4.056 12.861 -3.545 281 2HD ARG 38 HD1 ARG 38 -3.205 11.456 -4.184 282 HE ARG 38 HE ARG 38 -4.932 12.832 -6.124 283 1HH1 ARG 38 HH11 ARG 38 -2.785 11.331 -7.215 284 2HH1 ARG 38 HH12 ARG 38 -1.503 12.472 -7.446 285 1HH2 ARG 38 HH21 ARG 38 -2.931 14.822 -5.274 286 2HH2 ARG 38 HH22 ARG 38 -1.587 14.501 -6.319 287 H LEU 39 HN LEU 39 -6.531 7.777 -3.273 288 HA LEU 39 HA LEU 39 -7.240 6.370 -0.840 289 1HB LEU 39 HB2 LEU 39 -7.633 5.440 -3.115 290 2HB LEU 39 HB1 LEU 39 -5.895 5.337 -3.355 291 HG LEU 39 HG LEU 39 -5.726 3.798 -1.403 292 1HD1 LEU 39 HD13 LEU 39 -8.652 4.446 -1.261 293 2HD1 LEU 39 HD12 LEU 39 -8.143 2.821 -0.815 294 3HD1 LEU 39 HD11 LEU 39 -7.499 4.214 0.048 295 1HD2 LEU 39 HD23 LEU 39 -6.035 2.896 -3.692 296 2HD2 LEU 39 HD22 LEU 39 -6.812 1.868 -2.494 297 3HD2 LEU 39 HD21 LEU 39 -7.781 2.960 -3.476 298 H THR 40 HN THR 40 -5.863 5.085 0.469 299 HA THR 40 HA THR 40 -2.946 5.725 0.261 300 HB THR 40 HB THR 40 -2.833 6.120 2.658 301 HG1 THR 40 HG1 THR 40 -4.862 4.451 2.538 302 1HG2 THR 40 HG21 THR 40 -4.137 7.888 1.140 303 2HG2 THR 40 HG23 THR 40 -5.528 7.317 2.058 304 3HG2 THR 40 HG22 THR 40 -4.161 8.048 2.893 305 NH1 ARG 41 NH1 ARG 41 3.217 -0.769 2.875 306 NH2 ARG 41 NH2 ARG 41 2.456 -2.908 2.622 307 H ARG 41 HN ARG 41 -2.709 4.219 2.878 308 HA ARG 41 HA ARG 41 -3.030 1.447 1.783 309 1HB ARG 41 HB2 ARG 41 -0.640 2.523 1.928 310 2HB ARG 41 HB1 ARG 41 -0.794 2.169 3.645 311 1HG ARG 41 HG2 ARG 41 -1.291 -0.202 3.104 312 2HG ARG 41 HG1 ARG 41 -1.108 0.158 1.391 313 1HD ARG 41 HD2 ARG 41 1.207 0.502 1.577 314 2HD ARG 41 HD1 ARG 41 1.116 0.854 3.301 315 HE ARG 41 HE ARG 41 0.280 -1.806 3.047 316 1HH1 ARG 41 HH11 ARG 41 3.015 0.204 2.988 317 2HH1 ARG 41 HH12 ARG 41 4.166 -1.081 2.845 318 1HH2 ARG 41 HH21 ARG 41 1.683 -3.538 2.545 319 2HH2 ARG 41 HH22 ARG 41 3.392 -3.257 2.587 320 H GLU 42 HN GLU 42 -4.110 3.499 4.061 321 HA GLU 42 HA GLU 42 -4.145 1.516 6.274 322 1HB GLU 42 HB2 GLU 42 -3.616 4.000 6.619 323 2HB GLU 42 HB1 GLU 42 -5.326 4.292 6.323 324 1HG GLU 42 HG2 GLU 42 -5.918 2.765 8.171 325 2HG GLU 42 HG1 GLU 42 -4.211 2.434 8.455 326 H ASP 43 HN ASP 43 -6.075 2.627 3.707 327 HA ASP 43 HA ASP 43 -8.595 1.753 5.019 328 1HB ASP 43 HB2 ASP 43 -7.921 3.377 2.601 329 2HB ASP 43 HB1 ASP 43 -9.464 2.532 2.637 330 H VAL 44 HN VAL 44 -6.408 0.908 2.408 331 HA VAL 44 HA VAL 44 -8.099 -1.171 1.297 332 HB VAL 44 HB VAL 44 -5.166 -0.507 1.031 333 1HG1 VAL 44 HG13 VAL 44 -6.742 -2.863 -0.003 334 2HG1 VAL 44 HG12 VAL 44 -5.377 -2.232 -0.919 335 3HG1 VAL 44 HG11 VAL 44 -5.133 -2.846 0.712 336 1HG2 VAL 44 HG21 VAL 44 -7.006 0.894 -0.063 337 2HG2 VAL 44 HG23 VAL 44 -5.802 0.230 -1.162 338 3HG2 VAL 44 HG22 VAL 44 -7.386 -0.527 -1.031 339 H GLU 45 HN GLU 45 -5.745 -0.999 3.852 340 HA GLU 45 HA GLU 45 -5.119 -3.767 4.102 341 1HB GLU 45 HB2 GLU 45 -5.071 -1.410 5.941 342 2HB GLU 45 HB1 GLU 45 -4.886 -3.016 6.637 343 1HG GLU 45 HG2 GLU 45 -3.009 -3.485 5.118 344 2HG GLU 45 HG1 GLU 45 -3.218 -1.914 4.348 345 H LYS 46 HN LYS 46 -7.632 -1.836 5.711 346 HA LYS 46 HA LYS 46 -8.769 -4.100 7.102 347 1HB LYS 46 HB2 LYS 46 -9.878 -1.361 6.454 348 2HB LYS 46 HB1 LYS 46 -10.708 -2.535 7.470 349 1HG LYS 46 HG2 LYS 46 -9.152 -2.355 9.186 350 2HG LYS 46 HG1 LYS 46 -7.846 -1.912 8.094 351 1HD LYS 46 HD2 LYS 46 -8.565 0.024 9.467 352 2HD LYS 46 HD1 LYS 46 -8.863 0.310 7.756 353 1HE LYS 46 HE2 LYS 46 -10.783 0.884 9.371 354 2HE LYS 46 HE1 LYS 46 -11.196 -0.115 7.984 355 1HZ LYS 46 HZ3 LYS 46 -10.517 -1.204 10.654 356 2HZ LYS 46 HZ2 LYS 46 -12.104 -0.912 10.124 357 3HZ LYS 46 HZ1 LYS 46 -11.139 -2.056 9.323 358 H HIS 47 HN HIS 47 -8.523 -3.826 3.962 359 HA HIS 47 HA HIS 47 -11.327 -4.657 3.338 360 1HB HIS 47 HB2 HIS 47 -10.073 -2.742 2.076 361 2HB HIS 47 HB1 HIS 47 -9.248 -4.060 1.253 362 HD1 HIS 47 HD1 HIS 47 -12.828 -3.559 2.144 363 HD2 HIS 47 HD2 HIS 47 -10.571 -4.552 -1.078 364 HE1 HIS 47 HE1 HIS 47 -14.426 -3.969 0.366 365 H LEU 48 HN LEU 48 -7.939 -5.526 2.739 366 HA LEU 48 HA LEU 48 -8.256 -7.876 1.277 367 1HB LEU 48 HB2 LEU 48 -6.280 -7.004 3.347 368 2HB LEU 48 HB1 LEU 48 -6.229 -8.674 2.791 369 HG LEU 48 HG LEU 48 -6.429 -6.489 0.744 370 1HD1 LEU 48 HD13 LEU 48 -4.034 -7.160 2.444 371 2HD1 LEU 48 HD12 LEU 48 -3.808 -6.664 0.770 372 3HD1 LEU 48 HD11 LEU 48 -4.600 -5.580 1.909 373 1HD2 LEU 48 HD23 LEU 48 -6.433 -9.122 0.457 374 2HD2 LEU 48 HD22 LEU 48 -5.537 -8.115 -0.676 375 3HD2 LEU 48 HD21 LEU 48 -4.690 -8.937 0.631 376 H ALA 49 HN ALA 49 -9.992 -9.164 1.761 377 HA ALA 49 HA ALA 49 -10.481 -10.033 4.525 378 1HB ALA 49 HB3 ALA 49 -12.185 -9.619 2.513 379 2HB ALA 49 HB2 ALA 49 -11.852 -11.320 2.207 380 3HB ALA 49 HB1 ALA 49 -12.512 -10.818 3.760 381 H LYS 50 HN LYS 50 -9.832 -11.914 5.408 382 HA LYS 50 HA LYS 50 -8.042 -13.634 3.817 383 1HB LYS 50 HB2 LYS 50 -8.539 -13.114 6.672 384 2HB LYS 50 HB1 LYS 50 -8.204 -14.801 6.296 385 1HG LYS 50 HG2 LYS 50 -6.102 -14.269 5.298 386 2HG LYS 50 HG1 LYS 50 -6.491 -12.554 5.212 387 1HD LYS 50 HD2 LYS 50 -6.503 -12.439 7.689 388 2HD LYS 50 HD1 LYS 50 -6.098 -14.150 7.767 389 1HE LYS 50 HE2 LYS 50 -3.983 -13.167 7.938 390 2HE LYS 50 HE1 LYS 50 -4.092 -13.458 6.206 391 1HZ LYS 50 HZ1 LYS 50 -5.246 -10.958 6.917 392 2HZ LYS 50 HZ3 LYS 50 -3.631 -11.059 7.438 393 3HZ LYS 50 HZ2 LYS 50 -4.013 -11.300 5.801 394 H ALA 51 HN ALA 51 -11.308 -13.537 4.662 395 HA ALA 51 HA ALA 51 -11.829 -16.093 3.396 396 1HB ALA 51 HB1 ALA 51 -12.037 -15.862 6.399 397 2HB ALA 51 HB3 ALA 51 -12.954 -17.059 5.489 398 3HB ALA 51 HB2 ALA 51 -11.193 -17.090 5.459 Raw file had 398 H/Q atoms Start of MODEL 17 1 OH TYR 1 OH TYR 1 24.374 1.498 -5.693 2 1H TYR 1 HT2 TYR 1 24.000 6.090 -1.266 3 2H TYR 1 HT1 TYR 1 23.899 5.391 -2.810 4 3H TYR 1 HT3 TYR 1 25.300 5.183 -1.874 5 HA TYR 1 HA TYR 1 26.089 7.255 -2.289 6 1HB TYR 1 HB2 TYR 1 24.531 7.555 -4.734 7 2HB TYR 1 HB1 TYR 1 26.250 7.225 -4.542 8 HD1 TYR 1 HD2 TYR 1 27.042 4.877 -4.293 9 HD2 TYR 1 HD1 TYR 1 22.946 5.745 -5.046 10 HE1 TYR 1 HE2 TYR 1 26.662 2.539 -4.923 11 HE2 TYR 1 HE1 TYR 1 22.567 3.407 -5.676 12 HH TYR 1 HH TYR 1 23.557 1.210 -5.279 13 H ALA 2 HN ALA 2 23.514 7.356 -0.786 14 HA ALA 2 HA ALA 2 22.833 10.178 -1.480 15 1HB ALA 2 HB3 ALA 2 21.009 7.829 -1.337 16 2HB ALA 2 HB2 ALA 2 20.423 9.338 -0.643 17 3HB ALA 2 HB1 ALA 2 20.899 9.274 -2.337 18 H SER 3 HN SER 3 22.144 11.441 0.291 19 HA SER 3 HA SER 3 22.119 10.206 2.969 20 1HB SER 3 HB2 SER 3 23.857 12.072 3.660 21 2HB SER 3 HB1 SER 3 24.452 10.574 2.921 22 HG SER 3 HG1 SER 3 24.882 11.619 1.138 23 H LEU 4 HN LEU 4 20.853 12.272 0.824 24 HA LEU 4 HA LEU 4 19.627 13.946 2.969 25 1HB LEU 4 HB2 LEU 4 20.945 14.875 0.430 26 2HB LEU 4 HB1 LEU 4 19.655 15.822 1.162 27 HG LEU 4 HG LEU 4 21.789 14.874 3.008 28 1HD1 LEU 4 HD12 LEU 4 22.221 16.999 0.884 29 2HD1 LEU 4 HD11 LEU 4 23.225 16.840 2.322 30 3HD1 LEU 4 HD13 LEU 4 23.178 15.543 1.132 31 1HD2 LEU 4 HD21 LEU 4 19.739 16.385 3.495 32 2HD2 LEU 4 HD23 LEU 4 21.298 16.924 4.110 33 3HD2 LEU 4 HD22 LEU 4 20.631 17.645 2.649 34 H GLU 5 HN GLU 5 19.456 12.583 -0.257 35 HA GLU 5 HA GLU 5 16.489 13.019 -0.248 36 1HB GLU 5 HB2 GLU 5 18.493 12.850 -2.493 37 2HB GLU 5 HB1 GLU 5 16.772 12.609 -2.776 38 1HG GLU 5 HG2 GLU 5 16.233 14.814 -2.186 39 2HG GLU 5 HG1 GLU 5 17.696 15.017 -1.226 40 H GLU 6 HN GLU 6 18.099 10.811 0.965 41 HA GLU 6 HA GLU 6 18.106 8.416 -0.438 42 1HB GLU 6 HB2 GLU 6 18.694 8.848 2.025 43 2HB GLU 6 HB1 GLU 6 16.986 8.585 2.357 44 1HG GLU 6 HG2 GLU 6 17.106 6.358 1.312 45 2HG GLU 6 HG1 GLU 6 18.803 6.621 0.918 46 H GLN 7 HN GLN 7 16.573 6.686 -0.652 47 HA GLN 7 HA GLN 7 13.819 7.703 -1.090 48 1HB GLN 7 HB2 GLN 7 15.146 5.108 -1.918 49 2HB GLN 7 HB1 GLN 7 13.500 5.573 -2.335 50 1HG GLN 7 HG2 GLN 7 14.194 7.192 -3.836 51 2HG GLN 7 HG1 GLN 7 15.671 7.537 -2.940 52 1HE2 GLN 7 HE22 GLN 7 15.783 4.063 -5.139 53 2HE2 GLN 7 HE21 GLN 7 14.422 4.400 -4.183 54 H ASN 8 HN ASN 8 13.677 7.727 1.373 55 HA ASN 8 HA ASN 8 12.402 5.185 2.211 56 1HB ASN 8 HB2 ASN 8 14.897 5.367 2.959 57 2HB ASN 8 HB1 ASN 8 14.288 6.546 4.118 58 1HD2 ASN 8 HD22 ASN 8 14.107 2.922 5.387 59 2HD2 ASN 8 HD21 ASN 8 15.338 3.716 4.530 60 H ASN 9 HN ASN 9 11.128 7.529 1.488 61 HA ASN 9 HA ASN 9 10.451 8.918 4.022 62 1HB ASN 9 HB2 ASN 9 9.506 9.457 1.193 63 2HB ASN 9 HB1 ASN 9 9.219 10.486 2.593 64 1HD2 ASN 9 HD22 ASN 9 12.653 10.869 0.567 65 2HD2 ASN 9 HD21 ASN 9 11.323 9.983 -0.007 66 H ASP 10 HN ASP 10 7.823 9.605 3.499 67 HA ASP 10 HA ASP 10 6.483 7.041 4.102 68 1HB ASP 10 HB2 ASP 10 5.223 9.788 4.060 69 2HB ASP 10 HB1 ASP 10 4.680 8.360 4.938 70 H ALA 11 HN ALA 11 7.027 6.590 1.674 71 HA ALA 11 HA ALA 11 4.933 7.723 -0.111 72 1HB ALA 11 HB3 ALA 11 7.312 7.659 -0.884 73 2HB ALA 11 HB2 ALA 11 7.250 5.901 -0.803 74 3HB ALA 11 HB1 ALA 11 6.220 6.766 -1.938 75 H LEU 12 HN LEU 12 4.078 6.025 -1.739 76 HA LEU 12 HA LEU 12 2.678 3.996 -0.188 77 1HB LEU 12 HB2 LEU 12 2.754 4.500 -3.175 78 2HB LEU 12 HB1 LEU 12 1.623 3.431 -2.357 79 HG LEU 12 HG LEU 12 1.850 6.261 -1.385 80 1HD1 LEU 12 HD11 LEU 12 0.553 5.351 -3.961 81 2HD1 LEU 12 HD13 LEU 12 -0.018 6.774 -3.096 82 3HD1 LEU 12 HD12 LEU 12 1.631 6.721 -3.711 83 1HD2 LEU 12 HD21 LEU 12 0.358 4.200 -0.547 84 2HD2 LEU 12 HD23 LEU 12 -0.259 5.849 -0.517 85 3HD2 LEU 12 HD22 LEU 12 -0.704 4.768 -1.833 86 H SER 13 HN SER 13 2.560 1.694 -1.209 87 HA SER 13 HA SER 13 5.352 0.749 -1.400 88 1HB SER 13 HB2 SER 13 2.917 -0.305 -0.258 89 2HB SER 13 HB1 SER 13 3.645 -1.487 -1.363 90 HG SER 13 HG1 SER 13 4.707 -1.669 0.583 91 HA PRO 14 HA PRO 14 5.102 -0.154 -5.732 92 1HB PRO 14 HB2 PRO 14 6.364 -2.689 -5.719 93 2HB PRO 14 HB1 PRO 14 7.134 -1.125 -5.990 94 1HG PRO 14 HG2 PRO 14 7.259 -2.843 -3.603 95 2HG PRO 14 HG1 PRO 14 8.247 -1.436 -3.999 96 1HD PRO 14 HD1 PRO 14 6.165 -1.544 -2.058 97 2HD PRO 14 HD2 PRO 14 7.001 -0.094 -2.647 98 H ALA 15 HN ALA 15 4.179 -2.660 -3.457 99 HA ALA 15 HA ALA 15 2.816 -4.367 -5.327 100 1HB ALA 15 HB3 ALA 15 3.524 -4.608 -2.722 101 2HB ALA 15 HB2 ALA 15 1.804 -4.276 -2.549 102 3HB ALA 15 HB1 ALA 15 2.343 -5.653 -3.506 103 H ILE 16 HN ILE 16 1.923 -1.409 -3.764 104 HA ILE 16 HA ILE 16 -0.862 -1.549 -3.662 105 HB ILE 16 HB ILE 16 0.631 0.439 -3.075 106 1HG1 ILE 16 HG12 ILE 16 -1.881 0.950 -4.715 107 2HG1 ILE 16 HG11 ILE 16 -1.862 0.486 -3.019 108 1HG2 ILE 16 HG22 ILE 16 1.502 0.364 -5.578 109 2HG2 ILE 16 HG21 ILE 16 0.098 1.383 -5.876 110 3HG2 ILE 16 HG23 ILE 16 1.340 1.905 -4.743 111 1HD1 ILE 16 HD2 ILE 16 -0.526 2.531 -2.507 112 2HD1 ILE 16 HD1 ILE 16 -0.653 3.012 -4.196 113 3HD1 ILE 16 HD3 ILE 16 -2.099 2.918 -3.194 114 NH1 ARG 17 NH2 ARG 17 4.307 2.200 -6.952 115 NH2 ARG 17 NH1 ARG 17 5.388 2.271 -8.965 116 H ARG 17 HN ARG 17 1.137 -1.772 -6.424 117 HA ARG 17 HA ARG 17 -1.043 -1.051 -8.289 118 1HB ARG 17 HB2 ARG 17 1.784 -2.015 -8.789 119 2HB ARG 17 HB1 ARG 17 0.654 -1.530 -10.046 120 1HG ARG 17 HG2 ARG 17 0.927 0.689 -9.600 121 2HG ARG 17 HG1 ARG 17 0.930 0.431 -7.859 122 1HD ARG 17 HD2 ARG 17 3.248 -0.232 -7.880 123 2HD ARG 17 HD1 ARG 17 3.271 -0.313 -9.640 124 HE ARG 17 HE ARG 17 2.671 2.281 -9.331 125 1HH1 ARG 17 HH21 ARG 17 3.471 2.014 -6.435 126 2HH1 ARG 17 HH22 ARG 17 5.131 2.506 -6.477 127 1HH2 ARG 17 HH11 ARG 17 5.362 2.138 -9.955 128 2HH2 ARG 17 HH12 ARG 17 6.231 2.577 -8.523 129 NH1 ARG 18 NH1 ARG 18 4.640 -7.283 -11.724 130 NH2 ARG 18 NH2 ARG 18 5.814 -7.235 -9.765 131 H ARG 18 HN ARG 18 0.923 -3.892 -7.467 132 HA ARG 18 HA ARG 18 -0.788 -5.624 -9.123 133 1HB ARG 18 HB2 ARG 18 1.539 -6.251 -7.289 134 2HB ARG 18 HB1 ARG 18 0.721 -7.433 -8.305 135 1HG ARG 18 HG2 ARG 18 1.756 -6.692 -10.190 136 2HG ARG 18 HG1 ARG 18 1.522 -5.002 -9.756 137 1HD ARG 18 HD2 ARG 18 3.449 -5.018 -8.311 138 2HD ARG 18 HD1 ARG 18 3.585 -6.773 -8.410 139 HE ARG 18 HE ARG 18 4.217 -4.894 -10.643 140 1HH1 ARG 18 HH11 ARG 18 3.921 -6.898 -12.301 141 2HH1 ARG 18 HH12 ARG 18 5.171 -8.067 -12.045 142 1HH2 ARG 18 HH21 ARG 18 5.974 -6.812 -8.873 143 2HH2 ARG 18 HH22 ARG 18 6.365 -8.017 -10.053 144 H LEU 19 HN LEU 19 -1.726 -4.166 -6.622 145 HA LEU 19 HA LEU 19 -2.466 -6.472 -4.906 146 1HB LEU 19 HB2 LEU 19 -1.644 -4.215 -3.994 147 2HB LEU 19 HB1 LEU 19 -3.221 -3.585 -4.458 148 HG LEU 19 HG LEU 19 -4.012 -5.818 -3.153 149 1HD1 LEU 19 HD11 LEU 19 -1.622 -6.392 -2.626 150 2HD1 LEU 19 HD13 LEU 19 -1.505 -4.897 -1.704 151 3HD1 LEU 19 HD12 LEU 19 -2.607 -6.168 -1.184 152 1HD2 LEU 19 HD23 LEU 19 -3.260 -3.153 -1.899 153 2HD2 LEU 19 HD22 LEU 19 -4.792 -3.538 -2.678 154 3HD2 LEU 19 HD21 LEU 19 -4.347 -4.332 -1.172 155 H LEU 20 HN LEU 20 -3.978 -3.893 -6.808 156 HA LEU 20 HA LEU 20 -6.685 -4.688 -6.308 157 1HB LEU 20 HB2 LEU 20 -5.380 -3.128 -8.537 158 2HB LEU 20 HB1 LEU 20 -7.114 -3.426 -8.499 159 HG LEU 20 HG LEU 20 -5.839 -2.386 -6.002 160 1HD1 LEU 20 HD12 LEU 20 -6.209 -0.837 -8.570 161 2HD1 LEU 20 HD11 LEU 20 -6.297 -0.034 -7.005 162 3HD1 LEU 20 HD13 LEU 20 -4.815 -0.851 -7.493 163 1HD2 LEU 20 HD21 LEU 20 -8.261 -2.955 -6.155 164 2HD2 LEU 20 HD23 LEU 20 -8.013 -1.242 -5.832 165 3HD2 LEU 20 HD22 LEU 20 -8.438 -1.780 -7.454 166 H ALA 21 HN ALA 21 -4.305 -5.678 -8.694 167 HA ALA 21 HA ALA 21 -6.213 -7.289 -10.211 168 1HB ALA 21 HB2 ALA 21 -4.225 -6.318 -11.296 169 2HB ALA 21 HB1 ALA 21 -3.183 -7.274 -10.247 170 3HB ALA 21 HB3 ALA 21 -4.214 -8.073 -11.429 171 H GLU 22 HN GLU 22 -4.740 -7.665 -7.256 172 HA GLU 22 HA GLU 22 -4.442 -10.606 -7.482 173 1HB GLU 22 HB2 GLU 22 -2.807 -9.063 -6.224 174 2HB GLU 22 HB1 GLU 22 -4.052 -8.963 -4.984 175 1HG GLU 22 HG2 GLU 22 -4.069 -11.457 -4.839 176 2HG GLU 22 HG1 GLU 22 -2.761 -11.511 -6.020 177 H HIS 23 HN HIS 23 -6.674 -8.236 -6.396 178 HA HIS 23 HA HIS 23 -8.424 -10.410 -5.327 179 1HB HIS 23 HB2 HIS 23 -8.397 -7.672 -4.077 180 2HB HIS 23 HB1 HIS 23 -8.998 -9.185 -3.404 181 HD1 HIS 23 HD1 HIS 23 -6.761 -10.961 -3.452 182 HD2 HIS 23 HD2 HIS 23 -6.076 -7.013 -2.817 183 HE1 HIS 23 HE1 HIS 23 -4.592 -10.871 -2.368 184 H ASN 24 HN ASN 24 -8.016 -8.032 -7.554 185 HA ASN 24 HA ASN 24 -9.495 -6.731 -8.858 186 1HB ASN 24 HB2 ASN 24 -10.025 -9.285 -9.250 187 2HB ASN 24 HB1 ASN 24 -11.536 -8.884 -8.436 188 1HD2 ASN 24 HD22 ASN 24 -12.134 -6.266 -11.069 189 2HD2 ASN 24 HD21 ASN 24 -11.859 -6.205 -9.396 190 H LEU 25 HN LEU 25 -9.551 -5.964 -6.163 191 HA LEU 25 HA LEU 25 -12.413 -5.663 -5.469 192 1HB LEU 25 HB2 LEU 25 -9.819 -5.279 -4.051 193 2HB LEU 25 HB1 LEU 25 -11.179 -4.299 -3.519 194 HG LEU 25 HG LEU 25 -11.393 -7.302 -3.898 195 1HD1 LEU 25 HD12 LEU 25 -10.710 -5.752 -1.377 196 2HD1 LEU 25 HD11 LEU 25 -11.072 -7.474 -1.440 197 3HD1 LEU 25 HD13 LEU 25 -9.632 -6.847 -2.235 198 1HD2 LEU 25 HD21 LEU 25 -13.276 -5.245 -3.344 199 2HD2 LEU 25 HD23 LEU 25 -13.548 -6.982 -3.286 200 3HD2 LEU 25 HD22 LEU 25 -13.043 -6.122 -1.837 201 H ASP 26 HN ASP 26 -13.445 -3.664 -5.315 202 HA ASP 26 HA ASP 26 -12.254 -1.557 -7.024 203 1HB ASP 26 HB2 ASP 26 -14.997 -2.310 -6.165 204 2HB ASP 26 HB1 ASP 26 -14.702 -0.594 -6.436 205 H ALA 27 HN ALA 27 -11.878 0.533 -6.326 206 HA ALA 27 HA ALA 27 -11.632 0.834 -3.386 207 1HB ALA 27 HB3 ALA 27 -10.447 2.234 -5.764 208 2HB ALA 27 HB2 ALA 27 -10.447 3.028 -4.192 209 3HB ALA 27 HB1 ALA 27 -9.626 1.483 -4.399 210 H SER 28 HN SER 28 -13.828 1.558 -5.778 211 HA SER 28 HA SER 28 -14.656 4.196 -4.881 212 1HB SER 28 HB2 SER 28 -15.635 2.170 -6.831 213 2HB SER 28 HB1 SER 28 -16.839 3.307 -6.193 214 HG SER 28 HG1 SER 28 -15.934 4.618 -7.586 215 H ALA 29 HN ALA 29 -15.290 0.946 -3.902 216 HA ALA 29 HA ALA 29 -17.674 1.738 -2.337 217 1HB ALA 29 HB1 ALA 29 -16.542 -0.762 -3.339 218 2HB ALA 29 HB3 ALA 29 -17.057 -0.882 -1.659 219 3HB ALA 29 HB2 ALA 29 -18.204 -0.385 -2.899 220 H ILE 30 HN ILE 30 -14.295 1.285 -1.954 221 HA ILE 30 HA ILE 30 -14.441 0.907 0.958 222 HB ILE 30 HB ILE 30 -12.028 1.511 -0.773 223 1HG1 ILE 30 HG12 ILE 30 -13.088 -0.506 -1.619 224 2HG1 ILE 30 HG11 ILE 30 -11.670 -0.984 -0.700 225 1HG2 ILE 30 HG21 ILE 30 -12.430 1.071 2.087 226 2HG2 ILE 30 HG23 ILE 30 -11.297 -0.089 1.406 227 3HG2 ILE 30 HG22 ILE 30 -10.999 1.636 1.237 228 1HD1 ILE 30 HD3 ILE 30 -13.375 -1.154 1.312 229 2HD1 ILE 30 HD2 ILE 30 -14.581 -1.247 0.034 230 3HD1 ILE 30 HD1 ILE 30 -13.304 -2.454 0.129 231 H LYS 31 HN LYS 31 -14.430 2.500 2.427 232 HA LYS 31 HA LYS 31 -14.414 5.281 1.504 233 1HB LYS 31 HB2 LYS 31 -14.681 5.692 4.046 234 2HB LYS 31 HB1 LYS 31 -15.995 4.878 3.205 235 1HG LYS 31 HG2 LYS 31 -13.870 3.076 4.203 236 2HG LYS 31 HG1 LYS 31 -14.781 3.903 5.462 237 1HD LYS 31 HD2 LYS 31 -16.877 3.065 4.598 238 2HD LYS 31 HD1 LYS 31 -16.092 2.434 3.155 239 1HE LYS 31 HE2 LYS 31 -14.795 0.855 4.536 240 2HE LYS 31 HE1 LYS 31 -15.540 1.502 5.992 241 1HZ LYS 31 HZ3 LYS 31 -17.695 0.901 4.562 242 2HZ LYS 31 HZ2 LYS 31 -16.626 -0.292 3.995 243 3HZ LYS 31 HZ1 LYS 31 -16.963 -0.174 5.655 244 H GLY 32 HN GLY 32 -12.439 6.053 0.985 245 1HA GLY 32 HA2 GLY 32 -9.933 5.294 1.880 246 2HA GLY 32 HA1 GLY 32 -10.307 6.956 1.433 247 H THR 33 HN THR 33 -9.425 4.895 3.951 248 HA THR 33 HA THR 33 -10.394 6.698 6.086 249 HB THR 33 HB THR 33 -9.779 4.965 7.611 250 HG1 THR 33 HG1 THR 33 -7.792 4.809 5.743 251 1HG2 THR 33 HG22 THR 33 -11.478 4.118 5.898 252 2HG2 THR 33 HG21 THR 33 -10.121 3.445 5.000 253 3HG2 THR 33 HG23 THR 33 -10.485 2.854 6.618 254 H GLY 34 HN GLY 34 -8.420 7.629 4.124 255 1HA GLY 34 HA2 GLY 34 -5.777 7.646 5.146 256 2HA GLY 34 HA1 GLY 34 -6.460 8.920 4.141 257 H VAL 35 HN VAL 35 -5.156 10.362 5.488 258 HA VAL 35 HA VAL 35 -5.652 10.665 8.306 259 HB VAL 35 HB VAL 35 -4.473 12.471 6.197 260 1HG1 VAL 35 HG11 VAL 35 -5.192 13.048 9.065 261 2HG1 VAL 35 HG13 VAL 35 -3.763 13.794 8.357 262 3HG1 VAL 35 HG12 VAL 35 -5.349 14.091 7.655 263 1HG2 VAL 35 HG21 VAL 35 -3.279 10.408 7.181 264 2HG2 VAL 35 HG23 VAL 35 -2.408 11.937 7.267 265 3HG2 VAL 35 HG22 VAL 35 -3.223 11.306 8.695 266 H GLY 36 HN GLY 36 -7.194 11.927 5.436 267 1HA GLY 36 HA2 GLY 36 -9.385 12.964 7.135 268 2HA GLY 36 HA1 GLY 36 -8.603 14.116 6.057 269 H GLY 37 HN GLY 37 -9.950 10.818 5.912 270 1HA GLY 37 HA2 GLY 37 -11.456 9.882 4.367 271 2HA GLY 37 HA1 GLY 37 -11.872 11.524 3.883 272 NH1 ARG 38 NH1 ARG 38 -7.615 15.441 4.299 273 NH2 ARG 38 NH2 ARG 38 -9.003 16.351 2.728 274 H ARG 38 HN ARG 38 -8.548 10.652 3.787 275 HA ARG 38 HA ARG 38 -8.571 10.912 0.851 276 1HB ARG 38 HB2 ARG 38 -6.500 10.966 2.996 277 2HB ARG 38 HB1 ARG 38 -5.984 10.484 1.384 278 1HG ARG 38 HG2 ARG 38 -5.779 12.937 1.704 279 2HG ARG 38 HG1 ARG 38 -6.946 12.551 0.444 280 1HD ARG 38 HD2 ARG 38 -8.799 13.017 1.864 281 2HD ARG 38 HD1 ARG 38 -7.806 12.948 3.318 282 HE ARG 38 HE ARG 38 -7.038 15.064 1.436 283 1HH1 ARG 38 HH11 ARG 38 -6.898 14.783 4.531 284 2HH1 ARG 38 HH12 ARG 38 -7.984 16.048 5.003 285 1HH2 ARG 38 HH21 ARG 38 -9.326 16.374 1.782 286 2HH2 ARG 38 HH22 ARG 38 -9.395 16.972 3.406 287 H LEU 39 HN LEU 39 -7.653 9.339 -0.559 288 HA LEU 39 HA LEU 39 -8.066 6.570 0.419 289 1HB LEU 39 HB2 LEU 39 -9.175 7.346 -1.690 290 2HB LEU 39 HB1 LEU 39 -7.584 7.567 -2.402 291 HG LEU 39 HG LEU 39 -7.093 5.145 -1.998 292 1HD1 LEU 39 HD11 LEU 39 -9.797 5.325 -0.733 293 2HD1 LEU 39 HD13 LEU 39 -9.431 3.861 -1.638 294 3HD1 LEU 39 HD12 LEU 39 -8.415 4.335 -0.281 295 1HD2 LEU 39 HD22 LEU 39 -8.128 6.047 -4.142 296 2HD2 LEU 39 HD21 LEU 39 -8.417 4.337 -3.838 297 3HD2 LEU 39 HD23 LEU 39 -9.687 5.515 -3.521 298 H THR 40 HN THR 40 -6.420 5.194 0.766 299 HA THR 40 HA THR 40 -3.804 5.684 -0.534 300 HB THR 40 HB THR 40 -2.564 5.778 1.555 301 HG1 THR 40 HG1 THR 40 -3.561 5.146 3.406 302 1HG2 THR 40 HG23 THR 40 -3.862 7.913 1.001 303 2HG2 THR 40 HG22 THR 40 -5.126 7.330 2.079 304 3HG2 THR 40 HG21 THR 40 -3.525 7.692 2.715 305 NH1 ARG 41 NH1 ARG 41 1.614 -2.456 2.661 306 NH2 ARG 41 NH2 ARG 41 1.698 -3.296 0.538 307 H ARG 41 HN ARG 41 -2.282 3.862 0.815 308 HA ARG 41 HA ARG 41 -3.377 1.351 -0.183 309 1HB ARG 41 HB2 ARG 41 -0.938 1.985 -0.266 310 2HB ARG 41 HB1 ARG 41 -0.883 1.762 1.479 311 1HG ARG 41 HG2 ARG 41 -2.163 -0.540 0.489 312 2HG ARG 41 HG1 ARG 41 -0.831 -0.246 -0.622 313 1HD ARG 41 HD2 ARG 41 0.733 -0.095 1.299 314 2HD ARG 41 HD1 ARG 41 -0.603 -0.405 2.405 315 HE ARG 41 HE ARG 41 -0.797 -2.595 0.874 316 1HH1 ARG 41 HH11 ARG 41 1.127 -1.921 3.351 317 2HH1 ARG 41 HH12 ARG 41 2.496 -2.874 2.883 318 1HH2 ARG 41 HH21 ARG 41 1.274 -3.392 -0.363 319 2HH2 ARG 41 HH22 ARG 41 2.580 -3.728 0.724 320 H GLU 42 HN GLU 42 -2.834 2.818 2.965 321 HA GLU 42 HA GLU 42 -3.498 0.448 4.486 322 1HB GLU 42 HB2 GLU 42 -2.954 3.295 5.044 323 2HB GLU 42 HB1 GLU 42 -4.037 2.512 6.189 324 1HG GLU 42 HG2 GLU 42 -2.405 0.736 6.586 325 2HG GLU 42 HG1 GLU 42 -1.343 1.393 5.344 326 H ASP 43 HN ASP 43 -5.366 1.852 2.370 327 HA ASP 43 HA ASP 43 -7.830 1.904 4.060 328 1HB ASP 43 HB2 ASP 43 -7.256 3.009 1.301 329 2HB ASP 43 HB1 ASP 43 -8.857 3.007 2.038 330 H VAL 44 HN VAL 44 -6.576 0.663 0.978 331 HA VAL 44 HA VAL 44 -8.876 -1.099 0.602 332 HB VAL 44 HB VAL 44 -6.194 -1.106 -0.810 333 1HG1 VAL 44 HG13 VAL 44 -8.451 -2.857 -0.927 334 2HG1 VAL 44 HG12 VAL 44 -8.435 -1.913 -2.412 335 3HG1 VAL 44 HG11 VAL 44 -7.024 -2.865 -1.959 336 1HG2 VAL 44 HG22 VAL 44 -7.367 1.085 -0.947 337 2HG2 VAL 44 HG21 VAL 44 -7.338 0.269 -2.507 338 3HG2 VAL 44 HG23 VAL 44 -8.808 0.262 -1.538 339 H GLU 45 HN GLU 45 -5.419 -1.635 1.285 340 HA GLU 45 HA GLU 45 -5.534 -4.417 1.656 341 1HB GLU 45 HB2 GLU 45 -3.436 -4.188 2.739 342 2HB GLU 45 HB1 GLU 45 -3.493 -2.891 1.566 343 1HG GLU 45 HG2 GLU 45 -2.838 -1.693 3.446 344 2HG GLU 45 HG1 GLU 45 -4.587 -1.573 3.615 345 H LYS 46 HN LYS 46 -6.673 -1.850 3.673 346 HA LYS 46 HA LYS 46 -6.757 -3.393 6.139 347 1HB LYS 46 HB2 LYS 46 -6.996 -0.733 5.543 348 2HB LYS 46 HB1 LYS 46 -8.671 -1.170 5.853 349 1HG LYS 46 HG2 LYS 46 -7.980 -2.200 8.012 350 2HG LYS 46 HG1 LYS 46 -6.321 -1.698 7.706 351 1HD LYS 46 HD2 LYS 46 -6.765 0.371 8.493 352 2HD LYS 46 HD1 LYS 46 -8.080 0.558 7.339 353 1HE LYS 46 HE2 LYS 46 -8.318 -0.932 9.973 354 2HE LYS 46 HE1 LYS 46 -8.832 0.733 9.729 355 1HZ LYS 46 HZ3 LYS 46 -9.978 -0.677 7.678 356 2HZ LYS 46 HZ2 LYS 46 -10.161 -1.680 9.037 357 3HZ LYS 46 HZ1 LYS 46 -10.758 -0.089 9.068 358 H HIS 47 HN HIS 47 -8.761 -3.097 3.354 359 HA HIS 47 HA HIS 47 -11.260 -3.894 4.532 360 1HB HIS 47 HB2 HIS 47 -10.668 -2.938 2.132 361 2HB HIS 47 HB1 HIS 47 -10.575 -4.649 1.719 362 HD1 HIS 47 HD1 HIS 47 -13.002 -2.710 3.774 363 HD2 HIS 47 HD2 HIS 47 -13.001 -5.442 0.774 364 HE1 HIS 47 HE1 HIS 47 -15.347 -3.145 3.326 365 H LEU 48 HN LEU 48 -8.383 -5.585 3.844 366 HA LEU 48 HA LEU 48 -9.762 -8.218 3.842 367 1HB LEU 48 HB2 LEU 48 -6.925 -7.360 3.267 368 2HB LEU 48 HB1 LEU 48 -7.369 -9.053 3.455 369 HG LEU 48 HG LEU 48 -9.085 -7.430 1.638 370 1HD1 LEU 48 HD12 LEU 48 -6.233 -8.245 0.987 371 2HD1 LEU 48 HD11 LEU 48 -7.425 -7.797 -0.228 372 3HD1 LEU 48 HD13 LEU 48 -6.894 -6.614 0.963 373 1HD2 LEU 48 HD23 LEU 48 -9.431 -9.859 2.066 374 2HD2 LEU 48 HD22 LEU 48 -9.059 -9.545 0.374 375 3HD2 LEU 48 HD21 LEU 48 -7.816 -10.185 1.445 376 H ALA 49 HN ALA 49 -6.616 -7.438 5.219 377 HA ALA 49 HA ALA 49 -7.359 -8.895 7.673 378 1HB ALA 49 HB2 ALA 49 -4.744 -7.605 6.842 379 2HB ALA 49 HB1 ALA 49 -4.970 -8.622 8.262 380 3HB ALA 49 HB3 ALA 49 -5.159 -9.306 6.650 381 H LYS 50 HN LYS 50 -5.049 -6.607 8.372 382 HA LYS 50 HA LYS 50 -6.892 -4.453 9.143 383 1HB LYS 50 HB2 LYS 50 -6.184 -4.631 11.573 384 2HB LYS 50 HB1 LYS 50 -7.273 -5.896 11.018 385 1HG LYS 50 HG2 LYS 50 -5.687 -7.525 11.228 386 2HG LYS 50 HG1 LYS 50 -4.407 -6.491 10.606 387 1HD LYS 50 HD2 LYS 50 -5.588 -6.032 13.349 388 2HD LYS 50 HD1 LYS 50 -4.284 -7.187 13.104 389 1HE LYS 50 HE2 LYS 50 -2.735 -5.549 12.739 390 2HE LYS 50 HE1 LYS 50 -3.855 -4.561 11.811 391 1HZ LYS 50 HZ1 LYS 50 -4.621 -4.705 14.544 392 2HZ LYS 50 HZ3 LYS 50 -3.032 -4.126 14.383 393 3HZ LYS 50 HZ2 LYS 50 -4.306 -3.343 13.580 394 H ALA 51 HN ALA 51 -5.694 -2.653 10.221 395 HA ALA 51 HA ALA 51 -3.042 -2.380 8.944 396 1HB ALA 51 HB1 ALA 51 -5.104 -0.541 10.010 397 2HB ALA 51 HB3 ALA 51 -3.437 -0.004 10.188 398 3HB ALA 51 HB2 ALA 51 -4.077 -0.375 8.590 Raw file had 398 H/Q atoms Start of MODEL 18 1 OH TYR 1 OH TYR 1 28.609 6.953 -9.839 2 1H TYR 1 HT1 TYR 1 23.662 7.051 -3.619 3 2H TYR 1 HT3 TYR 1 22.749 6.359 -4.872 4 3H TYR 1 HT2 TYR 1 24.392 5.968 -4.705 5 HA TYR 1 HA TYR 1 25.100 8.070 -5.399 6 1HB TYR 1 HB2 TYR 1 23.180 6.601 -7.007 7 2HB TYR 1 HB1 TYR 1 23.148 8.318 -7.397 8 HD1 TYR 1 HD1 TYR 1 25.871 5.947 -6.378 9 HD2 TYR 1 HD2 TYR 1 24.503 8.766 -9.255 10 HE1 TYR 1 HE1 TYR 1 27.970 5.699 -7.619 11 HE2 TYR 1 HE2 TYR 1 26.602 8.519 -10.495 12 HH TYR 1 HH TYR 1 28.427 6.438 -10.630 13 H ALA 2 HN ALA 2 24.772 10.284 -5.593 14 HA ALA 2 HA ALA 2 22.093 11.378 -4.989 15 1HB ALA 2 HB2 ALA 2 24.440 11.490 -3.139 16 2HB ALA 2 HB1 ALA 2 23.384 12.895 -3.232 17 3HB ALA 2 HB3 ALA 2 22.728 11.330 -2.761 18 H SER 3 HN SER 3 21.982 12.555 -6.843 19 HA SER 3 HA SER 3 24.302 14.184 -7.682 20 1HB SER 3 HB2 SER 3 23.245 14.367 -9.762 21 2HB SER 3 HB1 SER 3 22.554 12.835 -9.196 22 HG SER 3 HG1 SER 3 21.439 15.398 -9.255 23 H LEU 4 HN LEU 4 23.611 16.466 -8.530 24 HA LEU 4 HA LEU 4 22.968 18.072 -6.281 25 1HB LEU 4 HB2 LEU 4 23.822 18.522 -8.893 26 2HB LEU 4 HB1 LEU 4 22.264 19.335 -8.814 27 HG LEU 4 HG LEU 4 24.560 19.710 -6.859 28 1HD1 LEU 4 HD12 LEU 4 24.811 20.743 -9.159 29 2HD1 LEU 4 HD11 LEU 4 23.344 21.663 -8.840 30 3HD1 LEU 4 HD13 LEU 4 24.776 21.915 -7.847 31 1HD2 LEU 4 HD21 LEU 4 21.687 20.418 -6.814 32 2HD2 LEU 4 HD23 LEU 4 22.827 20.277 -5.479 33 3HD2 LEU 4 HD22 LEU 4 22.777 21.750 -6.442 34 H GLU 5 HN GLU 5 20.940 16.968 -8.966 35 HA GLU 5 HA GLU 5 18.566 18.221 -7.724 36 1HB GLU 5 HB2 GLU 5 19.188 16.966 -10.361 37 2HB GLU 5 HB1 GLU 5 17.513 16.959 -9.822 38 1HG GLU 5 HG2 GLU 5 19.097 19.506 -9.628 39 2HG GLU 5 HG1 GLU 5 18.435 19.023 -11.188 40 H GLU 6 HN GLU 6 18.883 16.754 -5.816 41 HA GLU 6 HA GLU 6 17.808 14.009 -6.314 42 1HB GLU 6 HB2 GLU 6 20.025 14.459 -5.027 43 2HB GLU 6 HB1 GLU 6 18.973 14.949 -3.705 44 1HG GLU 6 HG2 GLU 6 17.770 12.738 -3.943 45 2HG GLU 6 HG1 GLU 6 19.004 12.256 -5.104 46 H GLN 7 HN GLN 7 15.769 15.518 -6.591 47 HA GLN 7 HA GLN 7 14.542 16.408 -4.098 48 1HB GLN 7 HB2 GLN 7 12.568 16.855 -5.505 49 2HB GLN 7 HB1 GLN 7 14.027 17.505 -6.245 50 1HG GLN 7 HG2 GLN 7 13.426 16.332 -8.097 51 2HG GLN 7 HG1 GLN 7 13.934 14.896 -7.210 52 1HE2 GLN 7 HE22 GLN 7 9.916 15.786 -7.371 53 2HE2 GLN 7 HE21 GLN 7 11.050 17.041 -7.522 54 H ASN 8 HN ASN 8 15.349 13.647 -4.101 55 HA ASN 8 HA ASN 8 12.787 12.158 -4.237 56 1HB ASN 8 HB2 ASN 8 14.084 10.174 -4.113 57 2HB ASN 8 HB1 ASN 8 15.032 11.259 -5.126 58 1HD2 ASN 8 HD22 ASN 8 17.216 9.812 -2.417 59 2HD2 ASN 8 HD21 ASN 8 16.219 9.120 -3.604 60 H ASN 9 HN ASN 9 12.195 10.765 -2.396 61 HA ASN 9 HA ASN 9 13.264 11.586 0.234 62 1HB ASN 9 HB2 ASN 9 11.316 13.139 -0.545 63 2HB ASN 9 HB1 ASN 9 10.289 11.754 -0.180 64 1HD2 ASN 9 HD22 ASN 9 11.002 11.876 3.359 65 2HD2 ASN 9 HD21 ASN 9 10.688 10.779 2.102 66 H ASP 10 HN ASP 10 10.299 9.996 -0.929 67 HA ASP 10 HA ASP 10 11.282 7.392 0.036 68 1HB ASP 10 HB2 ASP 10 9.814 7.102 1.805 69 2HB ASP 10 HB1 ASP 10 10.101 8.836 1.934 70 H ALA 11 HN ALA 11 10.485 5.787 -1.194 71 HA ALA 11 HA ALA 11 8.385 6.490 -3.170 72 1HB ALA 11 HB3 ALA 11 10.594 5.412 -3.839 73 2HB ALA 11 HB2 ALA 11 10.017 3.948 -3.050 74 3HB ALA 11 HB1 ALA 11 9.147 4.604 -4.433 75 H LEU 12 HN LEU 12 6.762 4.771 -3.676 76 HA LEU 12 HA LEU 12 5.656 3.721 -1.129 77 1HB LEU 12 HB2 LEU 12 4.346 3.789 -3.855 78 2HB LEU 12 HB1 LEU 12 3.556 3.537 -2.303 79 HG LEU 12 HG LEU 12 5.015 6.065 -3.150 80 1HD1 LEU 12 HD11 LEU 12 2.061 5.479 -2.735 81 2HD1 LEU 12 HD13 LEU 12 2.743 7.056 -3.119 82 3HD1 LEU 12 HD12 LEU 12 2.841 5.747 -4.291 83 1HD2 LEU 12 HD22 LEU 12 3.753 5.125 -0.585 84 2HD2 LEU 12 HD21 LEU 12 5.254 6.015 -0.820 85 3HD2 LEU 12 HD23 LEU 12 3.707 6.839 -0.989 86 H SER 13 HN SER 13 4.116 1.649 -1.995 87 HA SER 13 HA SER 13 6.123 -0.432 -2.374 88 1HB SER 13 HB2 SER 13 4.268 -0.773 -0.790 89 2HB SER 13 HB1 SER 13 3.114 -0.656 -2.132 90 HG SER 13 HG1 SER 13 5.040 -2.286 -2.891 91 HA PRO 14 HA PRO 14 5.436 -0.150 -6.874 92 1HB PRO 14 HB2 PRO 14 6.974 -2.542 -7.302 93 2HB PRO 14 HB1 PRO 14 7.424 -0.876 -7.669 94 1HG PRO 14 HG2 PRO 14 8.448 -2.542 -5.545 95 2HG PRO 14 HG1 PRO 14 8.867 -0.861 -5.884 96 1HD PRO 14 HD1 PRO 14 7.248 -1.895 -3.718 97 2HD PRO 14 HD2 PRO 14 7.708 -0.208 -4.030 98 H ALA 15 HN ALA 15 4.471 -2.427 -4.646 99 HA ALA 15 HA ALA 15 3.160 -4.192 -6.642 100 1HB ALA 15 HB3 ALA 15 4.376 -4.866 -4.352 101 2HB ALA 15 HB2 ALA 15 2.761 -4.576 -3.713 102 3HB ALA 15 HB1 ALA 15 3.005 -5.777 -4.978 103 H ILE 16 HN ILE 16 2.513 -1.504 -4.652 104 HA ILE 16 HA ILE 16 -0.178 -1.787 -3.933 105 HB ILE 16 HB ILE 16 1.419 0.206 -3.543 106 1HG1 ILE 16 HG12 ILE 16 -1.476 0.670 -4.343 107 2HG1 ILE 16 HG11 ILE 16 -0.917 0.164 -2.754 108 1HG2 ILE 16 HG21 ILE 16 1.602 0.436 -6.153 109 2HG2 ILE 16 HG23 ILE 16 0.095 1.333 -5.996 110 3HG2 ILE 16 HG22 ILE 16 1.542 1.892 -5.164 111 1HD1 ILE 16 HD3 ILE 16 0.613 2.363 -3.045 112 2HD1 ILE 16 HD2 ILE 16 -0.744 2.843 -4.058 113 3HD1 ILE 16 HD1 ILE 16 -1.010 2.438 -2.366 114 NH1 ARG 17 NH2 ARG 17 0.271 4.171 -11.535 115 NH2 ARG 17 NH1 ARG 17 -1.980 4.009 -11.177 116 H ARG 17 HN ARG 17 1.209 -1.372 -7.086 117 HA ARG 17 HA ARG 17 -1.338 -0.676 -8.356 118 1HB ARG 17 HB2 ARG 17 1.416 -1.334 -9.394 119 2HB ARG 17 HB1 ARG 17 0.047 -1.119 -10.479 120 1HG ARG 17 HG2 ARG 17 0.377 0.980 -8.406 121 2HG ARG 17 HG1 ARG 17 1.628 0.934 -9.643 122 1HD ARG 17 HD2 ARG 17 0.074 1.294 -11.395 123 2HD ARG 17 HD1 ARG 17 -1.297 0.819 -10.394 124 HE ARG 17 HE ARG 17 -0.513 3.002 -9.049 125 1HH1 ARG 17 HH21 ARG 17 1.198 3.874 -11.307 126 2HH1 ARG 17 HH22 ARG 17 0.128 4.864 -12.241 127 1HH2 ARG 17 HH11 ARG 17 -2.740 3.591 -10.679 128 2HH2 ARG 17 HH12 ARG 17 -2.161 4.700 -11.876 129 NH1 ARG 18 NH1 ARG 18 2.670 -5.821 -13.986 130 NH2 ARG 18 NH2 ARG 18 0.457 -5.273 -14.146 131 H ARG 18 HN ARG 18 0.762 -3.522 -8.174 132 HA ARG 18 HA ARG 18 -1.193 -5.141 -9.668 133 1HB ARG 18 HB2 ARG 18 1.262 -6.154 -8.234 134 2HB ARG 18 HB1 ARG 18 0.435 -6.876 -9.610 135 1HG ARG 18 HG2 ARG 18 1.976 -4.259 -9.596 136 2HG ARG 18 HG1 ARG 18 2.447 -5.747 -10.408 137 1HD ARG 18 HD2 ARG 18 0.104 -5.526 -11.588 138 2HD ARG 18 HD1 ARG 18 0.228 -3.835 -11.105 139 HE ARG 18 HE ARG 18 2.389 -3.769 -12.399 140 1HH1 ARG 18 HH11 ARG 18 3.539 -5.740 -13.498 141 2HH1 ARG 18 HH12 ARG 18 2.612 -6.379 -14.814 142 1HH2 ARG 18 HH21 ARG 18 -0.333 -4.782 -13.778 143 2HH2 ARG 18 HH22 ARG 18 0.362 -5.823 -14.976 144 H LEU 19 HN LEU 19 -1.555 -3.934 -6.839 145 HA LEU 19 HA LEU 19 -2.071 -6.422 -5.309 146 1HB LEU 19 HB2 LEU 19 -0.988 -4.346 -4.287 147 2HB LEU 19 HB1 LEU 19 -2.572 -3.584 -4.400 148 HG LEU 19 HG LEU 19 -3.302 -5.906 -3.235 149 1HD1 LEU 19 HD12 LEU 19 -0.931 -6.711 -3.210 150 2HD1 LEU 19 HD11 LEU 19 -0.507 -5.343 -2.184 151 3HD1 LEU 19 HD13 LEU 19 -1.612 -6.579 -1.592 152 1HD2 LEU 19 HD21 LEU 19 -2.114 -3.497 -1.812 153 2HD2 LEU 19 HD23 LEU 19 -3.775 -3.642 -2.378 154 3HD2 LEU 19 HD22 LEU 19 -3.197 -4.675 -1.076 155 H LEU 20 HN LEU 20 -3.852 -3.469 -6.204 156 HA LEU 20 HA LEU 20 -6.424 -4.473 -5.461 157 1HB LEU 20 HB2 LEU 20 -5.844 -2.438 -7.623 158 2HB LEU 20 HB1 LEU 20 -7.325 -2.599 -6.688 159 HG LEU 20 HG LEU 20 -4.594 -1.908 -5.551 160 1HD1 LEU 20 HD11 LEU 20 -7.103 -0.234 -5.927 161 2HD1 LEU 20 HD13 LEU 20 -5.625 0.307 -5.140 162 3HD1 LEU 20 HD12 LEU 20 -5.618 -0.070 -6.860 163 1HD2 LEU 20 HD23 LEU 20 -7.291 -2.484 -4.347 164 2HD2 LEU 20 HD22 LEU 20 -5.699 -2.991 -3.792 165 3HD2 LEU 20 HD21 LEU 20 -6.224 -1.328 -3.556 166 H ALA 21 HN ALA 21 -4.391 -5.572 -7.807 167 HA ALA 21 HA ALA 21 -6.585 -6.350 -9.672 168 1HB ALA 21 HB2 ALA 21 -3.766 -5.730 -9.981 169 2HB ALA 21 HB1 ALA 21 -4.151 -7.298 -10.683 170 3HB ALA 21 HB3 ALA 21 -5.018 -5.860 -11.214 171 H GLU 22 HN GLU 22 -3.955 -7.707 -7.735 172 HA GLU 22 HA GLU 22 -4.378 -10.444 -8.402 173 1HB GLU 22 HB2 GLU 22 -2.377 -9.682 -7.213 174 2HB GLU 22 HB1 GLU 22 -3.356 -9.227 -5.823 175 1HG GLU 22 HG2 GLU 22 -3.830 -11.463 -5.265 176 2HG GLU 22 HG1 GLU 22 -3.477 -12.044 -6.890 177 H HIS 23 HN HIS 23 -5.727 -8.459 -5.793 178 HA HIS 23 HA HIS 23 -7.559 -10.689 -5.073 179 1HB HIS 23 HB2 HIS 23 -7.384 -8.031 -3.664 180 2HB HIS 23 HB1 HIS 23 -7.920 -9.580 -3.019 181 HD1 HIS 23 HD1 HIS 23 -5.715 -11.357 -3.503 182 HD2 HIS 23 HD2 HIS 23 -4.935 -7.475 -2.615 183 HE1 HIS 23 HE1 HIS 23 -3.430 -11.352 -2.685 184 H ASN 24 HN ASN 24 -7.507 -8.049 -7.085 185 HA ASN 24 HA ASN 24 -9.197 -6.727 -8.071 186 1HB ASN 24 HB2 ASN 24 -10.080 -9.521 -7.936 187 2HB ASN 24 HB1 ASN 24 -11.411 -8.376 -8.095 188 1HD2 ASN 24 HD22 ASN 24 -9.139 -9.180 -11.296 189 2HD2 ASN 24 HD21 ASN 24 -9.089 -10.089 -9.864 190 H LEU 25 HN LEU 25 -9.507 -5.149 -6.489 191 HA LEU 25 HA LEU 25 -11.892 -5.576 -4.722 192 1HB LEU 25 HB2 LEU 25 -9.391 -3.967 -4.150 193 2HB LEU 25 HB1 LEU 25 -10.816 -4.005 -3.118 194 HG LEU 25 HG LEU 25 -9.614 -6.626 -3.919 195 1HD1 LEU 25 HD12 LEU 25 -8.433 -4.696 -1.897 196 2HD1 LEU 25 HD11 LEU 25 -8.080 -6.421 -1.905 197 3HD1 LEU 25 HD13 LEU 25 -7.617 -5.421 -3.278 198 1HD2 LEU 25 HD22 LEU 25 -11.695 -6.421 -2.541 199 2HD2 LEU 25 HD21 LEU 25 -10.398 -7.242 -1.679 200 3HD2 LEU 25 HD23 LEU 25 -10.767 -5.560 -1.318 201 H ASP 26 HN ASP 26 -13.290 -3.810 -4.467 202 HA ASP 26 HA ASP 26 -13.211 -1.904 -6.721 203 1HB ASP 26 HB2 ASP 26 -15.449 -1.276 -5.232 204 2HB ASP 26 HB1 ASP 26 -15.417 -2.414 -6.577 205 H ALA 27 HN ALA 27 -11.503 -0.535 -6.087 206 HA ALA 27 HA ALA 27 -11.179 0.687 -3.558 207 1HB ALA 27 HB1 ALA 27 -10.200 1.119 -6.270 208 2HB ALA 27 HB3 ALA 27 -10.389 2.632 -5.389 209 3HB ALA 27 HB2 ALA 27 -9.370 1.353 -4.735 210 H SER 28 HN SER 28 -13.703 1.038 -5.751 211 HA SER 28 HA SER 28 -14.358 3.819 -5.113 212 1HB SER 28 HB2 SER 28 -15.071 2.108 -7.163 213 2HB SER 28 HB1 SER 28 -16.546 2.176 -6.180 214 HG SER 28 HG1 SER 28 -16.300 4.459 -6.144 215 H ALA 29 HN ALA 29 -15.186 0.646 -3.931 216 HA ALA 29 HA ALA 29 -17.486 1.491 -2.380 217 1HB ALA 29 HB3 ALA 29 -16.797 -0.903 -3.155 218 2HB ALA 29 HB2 ALA 29 -15.807 -0.908 -1.700 219 3HB ALA 29 HB1 ALA 29 -17.552 -0.711 -1.575 220 H ILE 30 HN ILE 30 -14.050 1.395 -1.853 221 HA ILE 30 HA ILE 30 -14.358 1.927 1.034 222 HB ILE 30 HB ILE 30 -11.698 2.129 -0.312 223 1HG1 ILE 30 HG12 ILE 30 -12.798 0.150 -1.407 224 2HG1 ILE 30 HG11 ILE 30 -11.409 -0.286 -0.433 225 1HG2 ILE 30 HG21 ILE 30 -12.706 0.902 2.275 226 2HG2 ILE 30 HG23 ILE 30 -11.026 0.874 1.753 227 3HG2 ILE 30 HG22 ILE 30 -11.817 2.409 2.095 228 1HD1 ILE 30 HD2 ILE 30 -14.179 -0.341 0.766 229 2HD1 ILE 30 HD1 ILE 30 -13.581 -1.699 -0.172 230 3HD1 ILE 30 HD3 ILE 30 -12.738 -1.200 1.289 231 H LYS 31 HN LYS 31 -13.918 3.866 2.019 232 HA LYS 31 HA LYS 31 -13.875 6.211 0.203 233 1HB LYS 31 HB2 LYS 31 -14.591 5.779 3.087 234 2HB LYS 31 HB1 LYS 31 -14.200 7.399 2.520 235 1HG LYS 31 HG2 LYS 31 -15.927 7.218 0.769 236 2HG LYS 31 HG1 LYS 31 -16.302 5.581 1.295 237 1HD LYS 31 HD2 LYS 31 -16.368 7.293 3.593 238 2HD LYS 31 HD1 LYS 31 -17.337 8.039 2.327 239 1HE LYS 31 HE2 LYS 31 -18.563 5.909 2.014 240 2HE LYS 31 HE1 LYS 31 -17.600 5.170 3.287 241 1HZ LYS 31 HZ1 LYS 31 -19.027 7.653 3.888 242 2HZ LYS 31 HZ3 LYS 31 -19.922 6.213 3.785 243 3HZ LYS 31 HZ2 LYS 31 -18.650 6.345 4.904 244 H GLY 32 HN GLY 32 -12.288 7.788 0.269 245 1HA GLY 32 HA2 GLY 32 -9.727 6.913 1.484 246 2HA GLY 32 HA1 GLY 32 -9.902 8.159 0.251 247 H THR 33 HN THR 33 -9.178 7.687 3.413 248 HA THR 33 HA THR 33 -10.445 10.186 4.387 249 HB THR 33 HB THR 33 -9.133 9.399 6.561 250 HG1 THR 33 HG1 THR 33 -8.599 7.597 4.600 251 1HG2 THR 33 HG22 THR 33 -11.612 8.353 5.293 252 2HG2 THR 33 HG21 THR 33 -10.913 7.310 6.528 253 3HG2 THR 33 HG23 THR 33 -11.376 8.961 6.929 254 H GLY 34 HN GLY 34 -7.609 9.199 2.890 255 1HA GLY 34 HA2 GLY 34 -5.578 10.693 4.142 256 2HA GLY 34 HA1 GLY 34 -5.627 10.365 2.412 257 H VAL 35 HN VAL 35 -4.556 12.646 2.749 258 HA VAL 35 HA VAL 35 -6.301 14.887 3.248 259 HB VAL 35 HB VAL 35 -3.639 14.637 1.838 260 1HG1 VAL 35 HG12 VAL 35 -5.418 17.035 2.315 261 2HG1 VAL 35 HG11 VAL 35 -3.672 17.208 2.167 262 3HG1 VAL 35 HG13 VAL 35 -4.609 16.557 0.826 263 1HG2 VAL 35 HG22 VAL 35 -4.281 14.531 4.505 264 2HG2 VAL 35 HG21 VAL 35 -2.732 15.094 3.887 265 3HG2 VAL 35 HG23 VAL 35 -3.993 16.255 4.290 266 H GLY 36 HN GLY 36 -7.697 15.896 1.926 267 1HA GLY 36 HA2 GLY 36 -8.701 16.600 -0.103 268 2HA GLY 36 HA1 GLY 36 -7.421 15.768 -0.983 269 H GLY 37 HN GLY 37 -8.181 13.399 0.904 270 1HA GLY 37 HA2 GLY 37 -9.958 11.762 0.962 271 2HA GLY 37 HA1 GLY 37 -10.730 12.594 -0.385 272 NH1 ARG 38 NH2 ARG 38 -5.733 14.373 -4.513 273 NH2 ARG 38 NH1 ARG 38 -4.552 14.158 -6.457 274 H ARG 38 HN ARG 38 -7.340 11.662 -0.197 275 HA ARG 38 HA ARG 38 -7.653 10.169 -2.725 276 1HB ARG 38 HB2 ARG 38 -5.387 11.300 -1.164 277 2HB ARG 38 HB1 ARG 38 -5.041 9.884 -2.151 278 1HG ARG 38 HG2 ARG 38 -5.750 10.976 -4.151 279 2HG ARG 38 HG1 ARG 38 -6.536 12.271 -3.255 280 1HD ARG 38 HD2 ARG 38 -4.492 13.283 -2.676 281 2HD ARG 38 HD1 ARG 38 -3.576 11.801 -2.936 282 HE ARG 38 HE ARG 38 -3.414 12.377 -5.220 283 1HH1 ARG 38 HH21 ARG 38 -5.901 14.069 -3.575 284 2HH1 ARG 38 HH22 ARG 38 -6.275 15.118 -4.902 285 1HH2 ARG 38 HH11 ARG 38 -3.834 13.694 -6.976 286 2HH2 ARG 38 HH12 ARG 38 -5.074 14.900 -6.878 287 H LEU 39 HN LEU 39 -7.447 7.986 -2.941 288 HA LEU 39 HA LEU 39 -7.800 6.362 -0.558 289 1HB LEU 39 HB2 LEU 39 -8.814 5.876 -2.832 290 2HB LEU 39 HB1 LEU 39 -7.206 5.416 -3.371 291 HG LEU 39 HG LEU 39 -7.108 3.732 -1.505 292 1HD1 LEU 39 HD13 LEU 39 -9.796 4.933 -0.967 293 2HD1 LEU 39 HD12 LEU 39 -9.640 3.194 -0.757 294 3HD1 LEU 39 HD11 LEU 39 -8.613 4.287 0.163 295 1HD2 LEU 39 HD22 LEU 39 -7.884 3.207 -3.864 296 2HD2 LEU 39 HD21 LEU 39 -8.498 2.108 -2.632 297 3HD2 LEU 39 HD23 LEU 39 -9.537 3.370 -3.283 298 H THR 40 HN THR 40 -6.376 4.789 0.266 299 HA THR 40 HA THR 40 -3.581 4.838 -0.757 300 HB THR 40 HB THR 40 -2.631 5.437 1.353 301 HG1 THR 40 HG1 THR 40 -3.735 4.991 3.181 302 1HG2 THR 40 HG23 THR 40 -4.014 7.357 0.337 303 2HG2 THR 40 HG22 THR 40 -5.299 6.887 1.446 304 3HG2 THR 40 HG21 THR 40 -3.755 7.455 2.076 305 NH1 ARG 41 NH2 ARG 41 0.620 -3.141 0.384 306 NH2 ARG 41 NH1 ARG 41 2.011 -1.410 0.925 307 H ARG 41 HN ARG 41 -2.574 3.378 1.506 308 HA ARG 41 HA ARG 41 -3.662 0.718 0.793 309 1HB ARG 41 HB2 ARG 41 -1.169 1.260 0.823 310 2HB ARG 41 HB1 ARG 41 -1.297 1.309 2.578 311 1HG ARG 41 HG2 ARG 41 -0.812 -0.932 2.356 312 2HG ARG 41 HG1 ARG 41 -2.554 -1.037 2.126 313 1HD ARG 41 HD2 ARG 41 -1.687 -2.213 0.262 314 2HD ARG 41 HD1 ARG 41 -2.019 -0.611 -0.393 315 HE ARG 41 HE ARG 41 0.314 -0.288 -0.636 316 1HH1 ARG 41 HH21 ARG 41 -0.246 -3.453 -0.007 317 2HH1 ARG 41 HH22 ARG 41 1.275 -3.804 0.744 318 1HH2 ARG 41 HH11 ARG 41 2.187 -0.426 0.938 319 2HH2 ARG 41 HH12 ARG 41 2.689 -2.045 1.293 320 H GLU 42 HN GLU 42 -2.921 2.599 3.716 321 HA GLU 42 HA GLU 42 -3.880 0.808 5.653 322 1HB GLU 42 HB2 GLU 42 -4.186 3.822 5.644 323 2HB GLU 42 HB1 GLU 42 -4.291 2.786 7.064 324 1HG GLU 42 HG2 GLU 42 -2.040 2.783 7.266 325 2HG GLU 42 HG1 GLU 42 -1.867 2.179 5.620 326 H ASP 43 HN ASP 43 -5.608 2.224 3.143 327 HA ASP 43 HA ASP 43 -8.202 2.118 4.575 328 1HB ASP 43 HB2 ASP 43 -7.509 2.951 1.746 329 2HB ASP 43 HB1 ASP 43 -9.121 3.036 2.452 330 H VAL 44 HN VAL 44 -6.671 0.706 1.695 331 HA VAL 44 HA VAL 44 -8.837 -1.210 1.320 332 HB VAL 44 HB VAL 44 -6.074 -1.006 0.101 333 1HG1 VAL 44 HG12 VAL 44 -8.353 -2.942 -0.322 334 2HG1 VAL 44 HG11 VAL 44 -7.224 -2.581 -1.624 335 3HG1 VAL 44 HG13 VAL 44 -6.639 -3.295 -0.125 336 1HG2 VAL 44 HG22 VAL 44 -7.884 0.767 -0.363 337 2HG2 VAL 44 HG21 VAL 44 -7.192 -0.032 -1.771 338 3HG2 VAL 44 HG23 VAL 44 -8.775 -0.517 -1.173 339 H GLU 45 HN GLU 45 -6.036 -1.056 3.256 340 HA GLU 45 HA GLU 45 -5.406 -3.849 3.438 341 1HB GLU 45 HB2 GLU 45 -3.992 -1.897 4.256 342 2HB GLU 45 HB1 GLU 45 -5.068 -1.815 5.646 343 1HG GLU 45 HG2 GLU 45 -4.464 -4.519 5.499 344 2HG GLU 45 HG1 GLU 45 -2.943 -3.753 5.048 345 H LYS 46 HN LYS 46 -7.879 -1.878 4.857 346 HA LYS 46 HA LYS 46 -8.611 -4.014 6.779 347 1HB LYS 46 HB2 LYS 46 -9.043 -1.133 6.578 348 2HB LYS 46 HB1 LYS 46 -10.524 -1.996 6.966 349 1HG LYS 46 HG2 LYS 46 -7.913 -2.497 8.422 350 2HG LYS 46 HG1 LYS 46 -9.093 -1.312 8.969 351 1HD LYS 46 HD2 LYS 46 -10.445 -2.919 9.819 352 2HD LYS 46 HD1 LYS 46 -10.346 -3.878 8.347 353 1HE LYS 46 HE2 LYS 46 -9.379 -5.086 10.293 354 2HE LYS 46 HE1 LYS 46 -8.169 -4.780 9.053 355 1HZ LYS 46 HZ1 LYS 46 -7.495 -2.796 10.321 356 2HZ LYS 46 HZ3 LYS 46 -8.577 -3.239 11.552 357 3HZ LYS 46 HZ2 LYS 46 -7.263 -4.246 11.176 358 H HIS 47 HN HIS 47 -8.942 -4.018 3.726 359 HA HIS 47 HA HIS 47 -11.802 -4.893 3.758 360 1HB HIS 47 HB2 HIS 47 -11.192 -2.597 2.579 361 2HB HIS 47 HB1 HIS 47 -10.668 -3.663 1.279 362 HD1 HIS 47 HD1 HIS 47 -13.712 -2.885 3.210 363 HD2 HIS 47 HD2 HIS 47 -12.699 -4.864 -0.185 364 HE1 HIS 47 HE1 HIS 47 -15.826 -3.417 2.143 365 H LEU 48 HN LEU 48 -8.822 -5.980 3.585 366 HA LEU 48 HA LEU 48 -8.770 -7.487 1.123 367 1HB LEU 48 HB2 LEU 48 -7.234 -7.501 3.682 368 2HB LEU 48 HB1 LEU 48 -7.131 -8.930 2.659 369 HG LEU 48 HG LEU 48 -6.816 -6.213 1.410 370 1HD1 LEU 48 HD12 LEU 48 -4.649 -7.762 2.873 371 2HD1 LEU 48 HD11 LEU 48 -4.373 -6.351 1.856 372 3HD1 LEU 48 HD13 LEU 48 -5.291 -6.195 3.350 373 1HD2 LEU 48 HD21 LEU 48 -6.901 -8.654 0.318 374 2HD2 LEU 48 HD23 LEU 48 -5.825 -7.412 -0.313 375 3HD2 LEU 48 HD22 LEU 48 -5.200 -8.652 0.769 376 H ALA 49 HN ALA 49 -11.058 -8.227 1.284 377 HA ALA 49 HA ALA 49 -11.557 -10.394 3.227 378 1HB ALA 49 HB1 ALA 49 -13.183 -8.553 1.870 379 2HB ALA 49 HB3 ALA 49 -13.576 -10.117 1.164 380 3HB ALA 49 HB2 ALA 49 -13.723 -9.873 2.902 381 H LYS 50 HN LYS 50 -12.968 -12.240 1.942 382 HA LYS 50 HA LYS 50 -10.951 -13.462 0.139 383 1HB LYS 50 HB2 LYS 50 -12.771 -15.419 0.475 384 2HB LYS 50 HB1 LYS 50 -11.482 -15.114 1.635 385 1HG LYS 50 HG2 LYS 50 -12.918 -13.917 3.092 386 2HG LYS 50 HG1 LYS 50 -14.128 -13.672 1.838 387 1HD LYS 50 HD2 LYS 50 -14.782 -15.978 1.887 388 2HD LYS 50 HD1 LYS 50 -13.379 -16.427 2.848 389 1HE LYS 50 HE2 LYS 50 -14.237 -15.419 4.800 390 2HE LYS 50 HE1 LYS 50 -15.359 -14.410 3.897 391 1HZ LYS 50 HZ2 LYS 50 -16.476 -16.547 3.230 392 2HZ LYS 50 HZ1 LYS 50 -15.537 -17.315 4.419 393 3HZ LYS 50 HZ3 LYS 50 -16.636 -16.098 4.860 394 H ALA 51 HN ALA 51 -14.437 -12.803 0.257 395 HA ALA 51 HA ALA 51 -15.274 -13.795 -2.192 396 1HB ALA 51 HB3 ALA 51 -16.453 -12.249 -0.341 397 2HB ALA 51 HB2 ALA 51 -16.157 -11.021 -1.567 398 3HB ALA 51 HB1 ALA 51 -17.119 -12.442 -1.959 Raw file had 398 H/Q atoms Start of MODEL 19 1 OH TYR 1 OH TYR 1 21.359 -3.040 -8.350 2 1H TYR 1 HT2 TYR 1 27.573 -4.117 -2.785 3 2H TYR 1 HT1 TYR 1 27.353 -5.646 -3.492 4 3H TYR 1 HT3 TYR 1 28.142 -4.416 -4.358 5 HA TYR 1 HA TYR 1 26.234 -3.300 -4.842 6 1HB TYR 1 HB2 TYR 1 26.207 -5.724 -5.721 7 2HB TYR 1 HB1 TYR 1 25.025 -6.038 -4.452 8 HD1 TYR 1 HD1 TYR 1 22.909 -4.609 -4.397 9 HD2 TYR 1 HD2 TYR 1 25.557 -4.614 -7.725 10 HE1 TYR 1 HE1 TYR 1 21.146 -3.644 -5.801 11 HE2 TYR 1 HE2 TYR 1 23.794 -3.649 -9.129 12 HH TYR 1 HH TYR 1 21.776 -2.636 -9.114 13 H ALA 2 HN ALA 2 25.509 -1.889 -3.317 14 HA ALA 2 HA ALA 2 23.206 -2.739 -1.719 15 1HB ALA 2 HB3 ALA 2 25.779 -2.776 -0.531 16 2HB ALA 2 HB2 ALA 2 24.942 -1.370 0.119 17 3HB ALA 2 HB1 ALA 2 24.224 -2.971 0.272 18 H SER 3 HN SER 3 22.250 -0.860 -0.534 19 HA SER 3 HA SER 3 23.135 1.817 -1.322 20 1HB SER 3 HB2 SER 3 21.963 1.104 -3.380 21 2HB SER 3 HB1 SER 3 20.515 0.738 -2.422 22 HG SER 3 HG1 SER 3 20.112 2.793 -2.332 23 H LEU 4 HN LEU 4 19.830 1.813 -1.110 24 HA LEU 4 HA LEU 4 19.811 1.965 1.870 25 1HB LEU 4 HB2 LEU 4 19.643 4.183 0.074 26 2HB LEU 4 HB1 LEU 4 18.074 3.986 0.845 27 HG LEU 4 HG LEU 4 20.734 4.098 2.320 28 1HD1 LEU 4 HD12 LEU 4 20.091 6.267 1.285 29 2HD1 LEU 4 HD11 LEU 4 18.523 6.169 2.080 30 3HD1 LEU 4 HD13 LEU 4 19.989 6.334 3.042 31 1HD2 LEU 4 HD23 LEU 4 17.981 3.398 3.092 32 2HD2 LEU 4 HD22 LEU 4 19.488 3.113 3.952 33 3HD2 LEU 4 HD21 LEU 4 18.677 4.669 4.090 34 H GLU 5 HN GLU 5 18.560 0.597 -0.805 35 HA GLU 5 HA GLU 5 15.760 0.508 0.200 36 1HB GLU 5 HB2 GLU 5 17.025 -0.381 -2.399 37 2HB GLU 5 HB1 GLU 5 15.341 -0.686 -1.989 38 1HG GLU 5 HG2 GLU 5 14.745 1.465 -2.415 39 2HG GLU 5 HG1 GLU 5 16.129 2.105 -1.533 40 H GLU 6 HN GLU 6 18.050 -1.841 -1.192 41 HA GLU 6 HA GLU 6 16.754 -4.059 0.171 42 1HB GLU 6 HB2 GLU 6 18.154 -4.034 -2.050 43 2HB GLU 6 HB1 GLU 6 19.528 -4.225 -0.966 44 1HG GLU 6 HG2 GLU 6 18.424 -6.214 0.050 45 2HG GLU 6 HG1 GLU 6 17.089 -6.036 -1.084 46 H GLN 7 HN GLN 7 17.602 -2.003 1.957 47 HA GLN 7 HA GLN 7 20.049 -2.890 3.281 48 1HB GLN 7 HB2 GLN 7 19.030 -0.510 3.251 49 2HB GLN 7 HB1 GLN 7 17.956 -1.100 4.513 50 1HG GLN 7 HG2 GLN 7 20.123 -1.925 5.690 51 2HG GLN 7 HG1 GLN 7 20.971 -0.859 4.573 52 1HE2 GLN 7 HE22 GLN 7 19.645 0.818 7.836 53 2HE2 GLN 7 HE21 GLN 7 20.191 -0.777 7.643 54 H ASN 8 HN ASN 8 18.242 -2.276 5.847 55 HA ASN 8 HA ASN 8 18.238 -4.902 6.884 56 1HB ASN 8 HB2 ASN 8 16.430 -2.587 7.628 57 2HB ASN 8 HB1 ASN 8 16.696 -4.023 8.612 58 1HD2 ASN 8 HD22 ASN 8 20.362 -2.919 8.680 59 2HD2 ASN 8 HD21 ASN 8 19.598 -4.159 7.811 60 H ASN 9 HN ASN 9 15.083 -3.717 7.211 61 HA ASN 9 HA ASN 9 14.058 -6.027 5.658 62 1HB ASN 9 HB2 ASN 9 13.329 -4.856 8.106 63 2HB ASN 9 HB1 ASN 9 12.018 -4.467 6.995 64 1HD2 ASN 9 HD22 ASN 9 10.706 -7.707 7.235 65 2HD2 ASN 9 HD21 ASN 9 10.436 -6.044 7.018 66 H ASP 10 HN ASP 10 11.650 -5.363 4.823 67 HA ASP 10 HA ASP 10 12.200 -3.356 2.723 68 1HB ASP 10 HB2 ASP 10 11.094 -5.703 2.406 69 2HB ASP 10 HB1 ASP 10 9.631 -4.897 2.971 70 H ALA 11 HN ALA 11 9.248 -2.921 2.439 71 HA ALA 11 HA ALA 11 8.223 -1.613 4.762 72 1HB ALA 11 HB3 ALA 11 9.939 0.029 2.926 73 2HB ALA 11 HB2 ALA 11 8.568 0.780 3.738 74 3HB ALA 11 HB1 ALA 11 9.861 0.050 4.686 75 H LEU 12 HN LEU 12 8.300 -0.074 1.601 76 HA LEU 12 HA LEU 12 5.402 -0.153 1.417 77 1HB LEU 12 HB2 LEU 12 7.555 0.707 -0.525 78 2HB LEU 12 HB1 LEU 12 5.834 0.845 -0.870 79 HG LEU 12 HG LEU 12 6.770 1.927 1.748 80 1HD1 LEU 12 HD11 LEU 12 7.412 3.140 -0.954 81 2HD1 LEU 12 HD13 LEU 12 7.315 4.109 0.514 82 3HD1 LEU 12 HD12 LEU 12 8.520 2.833 0.380 83 1HD2 LEU 12 HD21 LEU 12 4.390 1.982 0.994 84 2HD2 LEU 12 HD23 LEU 12 5.044 3.600 1.232 85 3HD2 LEU 12 HD22 LEU 12 4.874 2.950 -0.396 86 H SER 13 HN SER 13 4.903 -0.657 -1.238 87 HA SER 13 HA SER 13 5.817 -3.437 -1.714 88 1HB SER 13 HB2 SER 13 3.253 -2.739 -0.696 89 2HB SER 13 HB1 SER 13 3.044 -3.344 -2.351 90 HG SER 13 HG1 SER 13 4.671 -4.549 -0.359 91 HA PRO 14 HA PRO 14 6.056 -1.264 -5.725 92 1HB PRO 14 HB2 PRO 14 6.899 -3.691 -7.020 93 2HB PRO 14 HB1 PRO 14 7.861 -2.257 -6.658 94 1HG PRO 14 HG2 PRO 14 7.993 -4.825 -5.352 95 2HG PRO 14 HG1 PRO 14 8.914 -3.374 -4.953 96 1HD PRO 14 HD1 PRO 14 6.711 -4.556 -3.486 97 2HD PRO 14 HD2 PRO 14 7.678 -3.133 -3.046 98 H ALA 15 HN ALA 15 4.207 -3.925 -4.753 99 HA ALA 15 HA ALA 15 2.742 -4.087 -7.336 100 1HB ALA 15 HB2 ALA 15 2.799 -5.772 -4.845 101 2HB ALA 15 HB1 ALA 15 1.472 -5.918 -5.992 102 3HB ALA 15 HB3 ALA 15 3.121 -6.253 -6.508 103 H ILE 16 HN ILE 16 2.645 -2.348 -4.508 104 HA ILE 16 HA ILE 16 0.014 -2.242 -3.633 105 HB ILE 16 HB ILE 16 1.897 -0.837 -2.765 106 1HG1 ILE 16 HG12 ILE 16 -0.591 0.711 -3.570 107 2HG1 ILE 16 HG11 ILE 16 -0.487 -0.371 -2.185 108 1HG2 ILE 16 HG23 ILE 16 2.527 -0.116 -5.165 109 2HG2 ILE 16 HG22 ILE 16 1.225 1.060 -5.017 110 3HG2 ILE 16 HG21 ILE 16 2.594 1.121 -3.914 111 1HD1 ILE 16 HD3 ILE 16 1.523 1.066 -1.434 112 2HD1 ILE 16 HD2 ILE 16 0.976 2.239 -2.628 113 3HD1 ILE 16 HD1 ILE 16 -0.073 1.795 -1.285 114 NH1 ARG 17 NH2 ARG 17 0.709 1.630 -12.223 115 NH2 ARG 17 NH1 ARG 17 2.983 1.803 -12.073 116 H ARG 17 HN ARG 17 1.237 -1.332 -6.723 117 HA ARG 17 HA ARG 17 -1.108 0.279 -7.442 118 1HB ARG 17 HB2 ARG 17 1.032 -0.848 -9.262 119 2HB ARG 17 HB1 ARG 17 -0.062 0.485 -9.612 120 1HG ARG 17 HG2 ARG 17 0.934 1.794 -7.766 121 2HG ARG 17 HG1 ARG 17 2.024 0.459 -7.405 122 1HD ARG 17 HD2 ARG 17 3.181 2.118 -8.802 123 2HD ARG 17 HD1 ARG 17 2.950 0.631 -9.720 124 HE ARG 17 HE ARG 17 1.107 2.970 -10.025 125 1HH1 ARG 17 HH21 ARG 17 -0.186 1.700 -11.782 126 2HH1 ARG 17 HH22 ARG 17 0.773 1.367 -13.185 127 1HH2 ARG 17 HH11 ARG 17 3.792 2.003 -11.521 128 2HH2 ARG 17 HH12 ARG 17 3.084 1.542 -13.034 129 NH1 ARG 18 NH2 ARG 18 3.088 -6.181 -11.488 130 NH2 ARG 18 NH1 ARG 18 1.679 -7.854 -10.831 131 H ARG 18 HN ARG 18 0.185 -2.916 -8.284 132 HA ARG 18 HA ARG 18 -2.321 -3.554 -9.726 133 1HB ARG 18 HB2 ARG 18 0.380 -4.829 -9.490 134 2HB ARG 18 HB1 ARG 18 -0.990 -5.813 -9.991 135 1HG ARG 18 HG2 ARG 18 -1.319 -4.598 -11.956 136 2HG ARG 18 HG1 ARG 18 -0.572 -3.145 -11.302 137 1HD ARG 18 HD2 ARG 18 0.902 -4.231 -12.978 138 2HD ARG 18 HD1 ARG 18 1.645 -4.246 -11.379 139 HE ARG 18 HE ARG 18 0.218 -6.630 -12.495 140 1HH1 ARG 18 HH21 ARG 18 3.224 -5.313 -11.966 141 2HH1 ARG 18 HH22 ARG 18 3.863 -6.634 -11.046 142 1HH2 ARG 18 HH11 ARG 18 0.756 -8.241 -10.816 143 2HH2 ARG 18 HH12 ARG 18 2.428 -8.336 -10.377 144 H LEU 19 HN LEU 19 -1.411 -3.541 -6.603 145 HA LEU 19 HA LEU 19 -2.169 -6.144 -5.666 146 1HB LEU 19 HB2 LEU 19 -0.961 -4.237 -4.399 147 2HB LEU 19 HB1 LEU 19 -2.576 -3.613 -4.082 148 HG LEU 19 HG LEU 19 -2.974 -6.199 -3.413 149 1HD1 LEU 19 HD11 LEU 19 -0.590 -6.760 -3.928 150 2HD1 LEU 19 HD13 LEU 19 -0.083 -5.624 -2.683 151 3HD1 LEU 19 HD12 LEU 19 -1.000 -7.060 -2.241 152 1HD2 LEU 19 HD23 LEU 19 -1.735 -4.039 -1.674 153 2HD2 LEU 19 HD22 LEU 19 -3.454 -4.280 -1.967 154 3HD2 LEU 19 HD21 LEU 19 -2.540 -5.477 -1.054 155 H LEU 20 HN LEU 20 -3.987 -3.190 -6.277 156 HA LEU 20 HA LEU 20 -6.475 -4.173 -5.178 157 1HB LEU 20 HB2 LEU 20 -5.757 -1.912 -7.039 158 2HB LEU 20 HB1 LEU 20 -7.433 -2.275 -6.643 159 HG LEU 20 HG LEU 20 -5.540 -2.122 -4.349 160 1HD1 LEU 20 HD11 LEU 20 -6.451 0.303 -5.934 161 2HD1 LEU 20 HD13 LEU 20 -5.750 0.377 -4.320 162 3HD1 LEU 20 HD12 LEU 20 -4.785 -0.207 -5.673 163 1HD2 LEU 20 HD22 LEU 20 -8.118 -2.505 -4.374 164 2HD2 LEU 20 HD21 LEU 20 -7.468 -1.352 -3.213 165 3HD2 LEU 20 HD23 LEU 20 -8.221 -0.777 -4.698 166 H ALA 21 HN ALA 21 -4.885 -4.433 -8.261 167 HA ALA 21 HA ALA 21 -7.314 -5.575 -9.519 168 1HB ALA 21 HB2 ALA 21 -5.074 -4.134 -10.478 169 2HB ALA 21 HB1 ALA 21 -4.970 -5.746 -11.179 170 3HB ALA 21 HB3 ALA 21 -6.418 -4.773 -11.420 171 H GLU 22 HN GLU 22 -4.489 -6.571 -7.899 172 HA GLU 22 HA GLU 22 -4.196 -9.162 -9.176 173 1HB GLU 22 HB2 GLU 22 -2.340 -8.083 -7.957 174 2HB GLU 22 HB1 GLU 22 -3.253 -8.212 -6.458 175 1HG GLU 22 HG2 GLU 22 -2.646 -10.378 -6.193 176 2HG GLU 22 HG1 GLU 22 -3.142 -10.775 -7.836 177 H HIS 23 HN HIS 23 -5.725 -8.012 -6.193 178 HA HIS 23 HA HIS 23 -6.881 -10.716 -5.762 179 1HB HIS 23 HB2 HIS 23 -7.004 -8.249 -4.006 180 2HB HIS 23 HB1 HIS 23 -7.533 -9.868 -3.558 181 HD1 HIS 23 HD1 HIS 23 -5.307 -11.556 -4.247 182 HD2 HIS 23 HD2 HIS 23 -4.576 -7.816 -2.856 183 HE1 HIS 23 HE1 HIS 23 -3.032 -11.638 -3.407 184 H ASN 24 HN ASN 24 -7.680 -8.412 -7.730 185 HA ASN 24 HA ASN 24 -9.695 -7.485 -8.538 186 1HB ASN 24 HB2 ASN 24 -10.987 -9.961 -7.397 187 2HB ASN 24 HB1 ASN 24 -11.396 -9.098 -8.877 188 1HD2 ASN 24 HD22 ASN 24 -7.950 -10.334 -10.081 189 2HD2 ASN 24 HD21 ASN 24 -8.402 -8.812 -9.480 190 H LEU 25 HN LEU 25 -9.709 -5.780 -6.954 191 HA LEU 25 HA LEU 25 -11.800 -6.154 -4.836 192 1HB LEU 25 HB2 LEU 25 -9.270 -4.502 -4.814 193 2HB LEU 25 HB1 LEU 25 -10.564 -4.278 -3.641 194 HG LEU 25 HG LEU 25 -9.635 -7.077 -4.072 195 1HD1 LEU 25 HD11 LEU 25 -7.994 -4.941 -2.672 196 2HD1 LEU 25 HD13 LEU 25 -7.750 -6.668 -2.436 197 3HD1 LEU 25 HD12 LEU 25 -7.484 -5.951 -4.022 198 1HD2 LEU 25 HD22 LEU 25 -11.412 -6.083 -2.406 199 2HD2 LEU 25 HD21 LEU 25 -10.298 -7.319 -1.832 200 3HD2 LEU 25 HD23 LEU 25 -10.000 -5.625 -1.458 201 H ASP 26 HN ASP 26 -13.159 -4.343 -4.418 202 HA ASP 26 HA ASP 26 -13.536 -2.634 -6.821 203 1HB ASP 26 HB2 ASP 26 -15.363 -3.042 -4.437 204 2HB ASP 26 HB1 ASP 26 -15.773 -2.211 -5.937 205 H ALA 27 HN ALA 27 -11.765 -1.209 -6.324 206 HA ALA 27 HA ALA 27 -11.364 0.200 -3.924 207 1HB ALA 27 HB3 ALA 27 -10.385 0.339 -6.562 208 2HB ALA 27 HB2 ALA 27 -10.965 1.958 -6.182 209 3HB ALA 27 HB1 ALA 27 -9.760 1.189 -5.153 210 H SER 28 HN SER 28 -13.594 0.890 -6.571 211 HA SER 28 HA SER 28 -14.506 3.432 -5.864 212 1HB SER 28 HB2 SER 28 -16.812 2.494 -6.709 213 2HB SER 28 HB1 SER 28 -15.444 2.514 -7.840 214 HG SER 28 HG1 SER 28 -16.425 0.432 -7.686 215 H ALA 29 HN ALA 29 -14.690 0.592 -4.026 216 HA ALA 29 HA ALA 29 -16.981 1.565 -2.415 217 1HB ALA 29 HB2 ALA 29 -16.518 -0.915 -3.133 218 2HB ALA 29 HB1 ALA 29 -15.400 -0.905 -1.773 219 3HB ALA 29 HB3 ALA 29 -17.111 -0.585 -1.509 220 H ILE 30 HN ILE 30 -13.516 1.027 -2.201 221 HA ILE 30 HA ILE 30 -13.342 1.639 0.629 222 HB ILE 30 HB ILE 30 -11.149 1.833 -1.455 223 1HG1 ILE 30 HG12 ILE 30 -12.161 -0.360 -1.662 224 2HG1 ILE 30 HG11 ILE 30 -10.651 -0.552 -0.785 225 1HG2 ILE 30 HG22 ILE 30 -11.248 2.145 1.444 226 2HG2 ILE 30 HG21 ILE 30 -10.146 0.854 0.982 227 3HG2 ILE 30 HG23 ILE 30 -9.924 2.474 0.334 228 1HD1 ILE 30 HD1 ILE 30 -12.161 -0.255 1.352 229 2HD1 ILE 30 HD3 ILE 30 -13.476 -0.677 0.261 230 3HD1 ILE 30 HD2 ILE 30 -12.151 -1.806 0.523 231 H LYS 31 HN LYS 31 -13.513 3.585 1.532 232 HA LYS 31 HA LYS 31 -13.675 5.988 -0.102 233 1HB LYS 31 HB2 LYS 31 -13.583 6.971 2.399 234 2HB LYS 31 HB1 LYS 31 -15.043 6.260 1.719 235 1HG LYS 31 HG2 LYS 31 -14.688 4.192 2.823 236 2HG LYS 31 HG1 LYS 31 -12.997 4.555 3.145 237 1HD LYS 31 HD2 LYS 31 -13.519 6.069 4.869 238 2HD LYS 31 HD1 LYS 31 -15.160 6.316 4.285 239 1HE LYS 31 HE2 LYS 31 -14.406 3.542 5.089 240 2HE LYS 31 HE1 LYS 31 -14.622 4.718 6.379 241 1HZ LYS 31 HZ1 LYS 31 -16.654 4.557 4.277 242 2HZ LYS 31 HZ3 LYS 31 -16.621 3.346 5.468 243 3HZ LYS 31 HZ2 LYS 31 -16.819 4.973 5.916 244 H GLY 32 HN GLY 32 -12.078 7.367 -0.596 245 1HA GLY 32 HA2 GLY 32 -9.369 6.791 0.425 246 2HA GLY 32 HA1 GLY 32 -9.760 7.894 -0.892 247 H THR 33 HN THR 33 -8.863 7.680 2.329 248 HA THR 33 HA THR 33 -9.985 10.331 3.046 249 HB THR 33 HB THR 33 -9.048 9.812 5.325 250 HG1 THR 33 HG1 THR 33 -8.463 7.253 4.401 251 1HG2 THR 33 HG23 THR 33 -10.543 7.495 4.030 252 2HG2 THR 33 HG22 THR 33 -10.360 7.729 5.765 253 3HG2 THR 33 HG21 THR 33 -11.299 8.877 4.816 254 H GLY 34 HN GLY 34 -7.344 9.185 1.456 255 1HA GLY 34 HA2 GLY 34 -5.164 10.619 2.595 256 2HA GLY 34 HA1 GLY 34 -5.271 10.138 0.904 257 H VAL 35 HN VAL 35 -4.144 12.278 0.679 258 HA VAL 35 HA VAL 35 -5.731 14.690 1.118 259 HB VAL 35 HB VAL 35 -3.267 14.418 -0.613 260 1HG1 VAL 35 HG11 VAL 35 -4.709 16.552 -0.560 261 2HG1 VAL 35 HG13 VAL 35 -4.183 16.732 1.110 262 3HG1 VAL 35 HG12 VAL 35 -2.999 16.754 -0.192 263 1HG2 VAL 35 HG23 VAL 35 -3.526 14.730 2.395 264 2HG2 VAL 35 HG22 VAL 35 -2.735 13.413 1.536 265 3HG2 VAL 35 HG21 VAL 35 -2.036 15.029 1.507 266 H GLY 36 HN GLY 36 -7.540 14.865 -0.089 267 1HA GLY 36 HA2 GLY 36 -8.732 15.395 -2.068 268 2HA GLY 36 HA1 GLY 36 -7.245 15.162 -2.983 269 H GLY 37 HN GLY 37 -9.203 13.054 -0.882 270 1HA GLY 37 HA2 GLY 37 -9.921 10.841 -1.237 271 2HA GLY 37 HA1 GLY 37 -10.354 11.424 -2.842 272 NH1 ARG 38 NH1 ARG 38 -0.086 10.992 -4.646 273 NH2 ARG 38 NH2 ARG 38 -1.216 12.622 -5.780 274 H ARG 38 HN ARG 38 -7.119 11.217 -1.439 275 HA ARG 38 HA ARG 38 -6.226 9.692 -3.795 276 1HB ARG 38 HB2 ARG 38 -4.825 11.519 -2.945 277 2HB ARG 38 HB1 ARG 38 -4.697 10.712 -1.386 278 1HG ARG 38 HG2 ARG 38 -3.407 8.936 -2.280 279 2HG ARG 38 HG1 ARG 38 -3.886 9.306 -3.934 280 1HD ARG 38 HD2 ARG 38 -2.497 11.491 -2.465 281 2HD ARG 38 HD1 ARG 38 -1.510 10.091 -2.883 282 HE ARG 38 HE ARG 38 -3.119 11.081 -5.115 283 1HH1 ARG 38 HH11 ARG 38 -0.111 10.197 -4.040 284 2HH1 ARG 38 HH12 ARG 38 0.789 11.335 -4.985 285 1HH2 ARG 38 HH21 ARG 38 -2.087 13.049 -6.025 286 2HH2 ARG 38 HH22 ARG 38 -0.360 12.992 -6.139 287 H LEU 39 HN LEU 39 -6.933 7.605 -3.649 288 HA LEU 39 HA LEU 39 -7.104 6.066 -1.261 289 1HB LEU 39 HB2 LEU 39 -8.251 5.378 -3.305 290 2HB LEU 39 HB1 LEU 39 -6.716 5.186 -4.139 291 HG LEU 39 HG LEU 39 -6.084 3.348 -2.638 292 1HD1 LEU 39 HD12 LEU 39 -8.586 4.226 -1.211 293 2HD1 LEU 39 HD11 LEU 39 -8.068 2.547 -1.099 294 3HD1 LEU 39 HD13 LEU 39 -7.008 3.834 -0.535 295 1HD2 LEU 39 HD21 LEU 39 -7.618 2.970 -4.649 296 2HD2 LEU 39 HD23 LEU 39 -7.654 1.713 -3.417 297 3HD2 LEU 39 HD22 LEU 39 -8.952 2.901 -3.502 298 H THR 40 HN THR 40 -5.633 4.933 -0.117 299 HA THR 40 HA THR 40 -2.866 4.684 -1.238 300 HB THR 40 HB THR 40 -1.987 5.152 1.049 301 HG1 THR 40 HG1 THR 40 -4.225 4.320 1.770 302 1HG2 THR 40 HG23 THR 40 -2.921 7.079 -0.614 303 2HG2 THR 40 HG22 THR 40 -4.042 7.302 0.726 304 3HG2 THR 40 HG21 THR 40 -2.308 7.459 0.993 305 NH1 ARG 41 NH1 ARG 41 1.274 1.924 2.232 306 NH2 ARG 41 NH2 ARG 41 2.268 0.103 3.189 307 H ARG 41 HN ARG 41 -2.588 3.550 1.723 308 HA ARG 41 HA ARG 41 -3.549 0.794 1.036 309 1HB ARG 41 HB2 ARG 41 -0.962 1.412 0.986 310 2HB ARG 41 HB1 ARG 41 -1.115 1.173 2.723 311 1HG ARG 41 HG2 ARG 41 -2.253 -1.049 2.196 312 2HG ARG 41 HG1 ARG 41 -1.752 -0.815 0.525 313 1HD ARG 41 HD2 ARG 41 -0.034 -1.245 2.965 314 2HD ARG 41 HD1 ARG 41 0.035 -2.066 1.407 315 HE ARG 41 HE ARG 41 1.122 -0.081 0.474 316 1HH1 ARG 41 HH11 ARG 41 0.668 2.300 1.530 317 2HH1 ARG 41 HH12 ARG 41 1.718 2.535 2.887 318 1HH2 ARG 41 HH21 ARG 41 2.407 -0.887 3.205 319 2HH2 ARG 41 HH22 ARG 41 2.729 0.683 3.861 320 H GLU 42 HN GLU 42 -3.336 3.317 3.342 321 HA GLU 42 HA GLU 42 -3.945 1.634 5.660 322 1HB GLU 42 HB2 GLU 42 -3.819 4.615 5.206 323 2HB GLU 42 HB1 GLU 42 -4.366 3.931 6.733 324 1HG GLU 42 HG2 GLU 42 -1.831 2.828 5.618 325 2HG GLU 42 HG1 GLU 42 -1.766 4.474 6.242 326 H ASP 43 HN ASP 43 -5.735 1.738 3.225 327 HA ASP 43 HA ASP 43 -8.275 2.312 4.703 328 1HB ASP 43 HB2 ASP 43 -7.639 2.935 1.807 329 2HB ASP 43 HB1 ASP 43 -9.248 3.045 2.514 330 H VAL 44 HN VAL 44 -6.589 0.416 2.284 331 HA VAL 44 HA VAL 44 -8.901 -1.371 1.902 332 HB VAL 44 HB VAL 44 -6.063 -1.550 0.854 333 1HG1 VAL 44 HG12 VAL 44 -8.588 -3.138 0.336 334 2HG1 VAL 44 HG11 VAL 44 -7.272 -3.082 -0.835 335 3HG1 VAL 44 HG13 VAL 44 -6.994 -3.746 0.772 336 1HG2 VAL 44 HG21 VAL 44 -7.996 0.301 0.206 337 2HG2 VAL 44 HG23 VAL 44 -6.722 -0.230 -0.887 338 3HG2 VAL 44 HG22 VAL 44 -8.315 -0.975 -0.966 339 H GLU 45 HN GLU 45 -6.333 -1.070 4.066 340 HA GLU 45 HA GLU 45 -5.594 -3.756 4.585 341 1HB GLU 45 HB2 GLU 45 -5.130 -1.245 5.760 342 2HB GLU 45 HB1 GLU 45 -5.820 -2.238 7.039 343 1HG GLU 45 HG2 GLU 45 -4.155 -4.009 6.564 344 2HG GLU 45 HG1 GLU 45 -3.466 -3.017 5.282 345 H LYS 46 HN LYS 46 -7.999 -1.827 6.374 346 HA LYS 46 HA LYS 46 -9.062 -4.019 7.851 347 1HB LYS 46 HB2 LYS 46 -10.455 -1.468 6.996 348 2HB LYS 46 HB1 LYS 46 -10.985 -2.543 8.285 349 1HG LYS 46 HG2 LYS 46 -8.565 -2.184 9.230 350 2HG LYS 46 HG1 LYS 46 -8.555 -0.765 8.190 351 1HD LYS 46 HD2 LYS 46 -9.507 0.219 10.037 352 2HD LYS 46 HD1 LYS 46 -10.981 -0.446 9.341 353 1HE LYS 46 HE2 LYS 46 -9.307 -1.548 11.601 354 2HE LYS 46 HE1 LYS 46 -11.030 -1.193 11.589 355 1HZ LYS 46 HZ2 LYS 46 -10.037 -3.180 9.693 356 2HZ LYS 46 HZ1 LYS 46 -10.121 -3.624 11.330 357 3HZ LYS 46 HZ3 LYS 46 -11.520 -3.109 10.516 358 H HIS 47 HN HIS 47 -9.110 -3.591 4.591 359 HA HIS 47 HA HIS 47 -11.803 -4.798 4.211 360 1HB HIS 47 HB2 HIS 47 -10.705 -2.814 2.818 361 2HB HIS 47 HB1 HIS 47 -10.007 -4.156 1.913 362 HD1 HIS 47 HD1 HIS 47 -13.360 -2.995 2.984 363 HD2 HIS 47 HD2 HIS 47 -11.716 -5.353 0.122 364 HE1 HIS 47 HE1 HIS 47 -15.210 -3.594 1.531 365 H LEU 48 HN LEU 48 -8.437 -5.341 3.186 366 HA LEU 48 HA LEU 48 -8.768 -7.832 1.937 367 1HB LEU 48 HB2 LEU 48 -6.521 -6.509 3.384 368 2HB LEU 48 HB1 LEU 48 -6.360 -8.223 3.021 369 HG LEU 48 HG LEU 48 -7.292 -6.347 0.864 370 1HD1 LEU 48 HD13 LEU 48 -4.418 -6.804 1.739 371 2HD1 LEU 48 HD12 LEU 48 -4.887 -6.053 0.217 372 3HD1 LEU 48 HD11 LEU 48 -5.278 -5.268 1.744 373 1HD2 LEU 48 HD22 LEU 48 -7.023 -9.023 0.914 374 2HD2 LEU 48 HD21 LEU 48 -6.696 -8.086 -0.541 375 3HD2 LEU 48 HD23 LEU 48 -5.366 -8.602 0.491 376 H ALA 49 HN ALA 49 -7.128 -7.841 5.046 377 HA ALA 49 HA ALA 49 -7.933 -10.444 5.773 378 1HB ALA 49 HB3 ALA 49 -7.179 -8.086 7.515 379 2HB ALA 49 HB2 ALA 49 -7.362 -9.729 8.123 380 3HB ALA 49 HB1 ALA 49 -6.112 -9.363 6.937 381 H LYS 50 HN LYS 50 -9.278 -10.907 7.814 382 HA LYS 50 HA LYS 50 -11.631 -9.141 8.097 383 1HB LYS 50 HB2 LYS 50 -12.058 -10.735 6.165 384 2HB LYS 50 HB1 LYS 50 -11.997 -12.045 7.338 385 1HG LYS 50 HG2 LYS 50 -13.815 -10.953 8.632 386 2HG LYS 50 HG1 LYS 50 -13.887 -9.668 7.431 387 1HD LYS 50 HD2 LYS 50 -14.605 -11.190 5.716 388 2HD LYS 50 HD1 LYS 50 -14.236 -12.592 6.715 389 1HE LYS 50 HE2 LYS 50 -16.150 -12.371 7.971 390 2HE LYS 50 HE1 LYS 50 -16.137 -10.615 7.872 391 1HZ LYS 50 HZ1 LYS 50 -16.637 -12.114 5.415 392 2HZ LYS 50 HZ3 LYS 50 -17.879 -12.057 6.573 393 3HZ LYS 50 HZ2 LYS 50 -17.259 -10.617 5.921 394 H ALA 51 HN ALA 51 -9.807 -11.959 9.071 395 HA ALA 51 HA ALA 51 -10.636 -11.504 11.862 396 1HB ALA 51 HB2 ALA 51 -12.181 -13.235 10.525 397 2HB ALA 51 HB1 ALA 51 -10.874 -14.333 10.955 398 3HB ALA 51 HB3 ALA 51 -11.760 -13.483 12.217 Raw file had 398 H/Q atoms Start of MODEL 20 1 OH TYR 1 OH TYR 1 17.807 0.080 10.223 2 1H TYR 1 HT1 TYR 1 20.292 2.793 4.945 3 2H TYR 1 HT3 TYR 1 19.781 1.584 6.022 4 3H TYR 1 HT2 TYR 1 20.786 2.839 6.569 5 HA TYR 1 HA TYR 1 22.650 1.899 5.797 6 1HB TYR 1 HB2 TYR 1 21.374 -0.706 5.291 7 2HB TYR 1 HB1 TYR 1 22.630 -0.278 6.450 8 HD1 TYR 1 HD2 TYR 1 21.576 1.611 8.238 9 HD2 TYR 1 HD1 TYR 1 19.461 -1.555 6.339 10 HE1 TYR 1 HE2 TYR 1 19.912 1.643 10.038 11 HE2 TYR 1 HE1 TYR 1 17.798 -1.523 8.139 12 HH TYR 1 HH TYR 1 17.585 0.996 10.405 13 H ALA 2 HN ALA 2 20.244 2.379 3.657 14 HA ALA 2 HA ALA 2 21.989 1.572 1.389 15 1HB ALA 2 HB1 ALA 2 19.110 0.755 1.784 16 2HB ALA 2 HB3 ALA 2 19.862 0.780 0.192 17 3HB ALA 2 HB2 ALA 2 20.496 -0.277 1.449 18 H SER 3 HN SER 3 20.477 3.979 2.897 19 HA SER 3 HA SER 3 20.541 5.725 0.589 20 1HB SER 3 HB2 SER 3 17.893 4.673 1.556 21 2HB SER 3 HB1 SER 3 18.002 6.313 0.888 22 HG SER 3 HG1 SER 3 18.393 3.855 -0.332 23 H LEU 4 HN LEU 4 19.360 7.904 1.259 24 HA LEU 4 HA LEU 4 20.559 8.638 3.842 25 1HB LEU 4 HB2 LEU 4 19.033 10.335 1.848 26 2HB LEU 4 HB1 LEU 4 19.984 10.935 3.202 27 HG LEU 4 HG LEU 4 21.787 9.277 1.937 28 1HD1 LEU 4 HD11 LEU 4 20.199 8.961 0.050 29 2HD1 LEU 4 HD13 LEU 4 20.145 10.705 -0.186 30 3HD1 LEU 4 HD12 LEU 4 21.644 9.825 -0.467 31 1HD2 LEU 4 HD21 LEU 4 21.270 12.231 1.438 32 2HD2 LEU 4 HD23 LEU 4 22.211 11.563 2.767 33 3HD2 LEU 4 HD22 LEU 4 22.787 11.399 1.112 34 H GLU 5 HN GLU 5 17.346 9.114 2.373 35 HA GLU 5 HA GLU 5 16.169 9.496 5.044 36 1HB GLU 5 HB2 GLU 5 15.077 9.606 2.234 37 2HB GLU 5 HB1 GLU 5 14.024 9.696 3.641 38 1HG GLU 5 HG2 GLU 5 15.044 11.709 4.409 39 2HG GLU 5 HG1 GLU 5 16.432 11.504 3.345 40 H GLU 6 HN GLU 6 16.814 7.257 5.680 41 HA GLU 6 HA GLU 6 15.928 4.866 4.592 42 1HB GLU 6 HB2 GLU 6 17.235 5.228 6.757 43 2HB GLU 6 HB1 GLU 6 15.678 5.461 7.543 44 1HG GLU 6 HG2 GLU 6 15.080 3.189 6.301 45 2HG GLU 6 HG1 GLU 6 16.828 2.976 6.319 46 H GLN 7 HN GLN 7 14.032 3.699 4.552 47 HA GLN 7 HA GLN 7 11.576 5.025 4.318 48 1HB GLN 7 HB2 GLN 7 12.012 2.161 5.203 49 2HB GLN 7 HB1 GLN 7 10.521 2.810 4.532 50 1HG GLN 7 HG2 GLN 7 12.065 3.569 2.541 51 2HG GLN 7 HG1 GLN 7 13.161 2.337 3.162 52 1HE2 GLN 7 HE22 GLN 7 11.238 -0.354 1.949 53 2HE2 GLN 7 HE21 GLN 7 12.637 0.146 2.770 54 H ASN 8 HN ASN 8 10.372 6.065 5.767 55 HA ASN 8 HA ASN 8 10.736 5.446 8.652 56 1HB ASN 8 HB2 ASN 8 9.407 7.590 8.945 57 2HB ASN 8 HB1 ASN 8 10.963 7.783 8.142 58 1HD2 ASN 8 HD22 ASN 8 9.466 9.211 5.316 59 2HD2 ASN 8 HD21 ASN 8 10.814 9.093 6.340 60 H ASN 9 HN ASN 9 8.338 6.318 9.665 61 HA ASN 9 HA ASN 9 6.690 4.030 9.515 62 1HB ASN 9 HB2 ASN 9 5.164 5.203 10.863 63 2HB ASN 9 HB1 ASN 9 6.692 6.004 11.218 64 1HD2 ASN 9 HD22 ASN 9 3.699 8.083 9.478 65 2HD2 ASN 9 HD21 ASN 9 3.504 6.476 9.986 66 H ASP 10 HN ASP 10 6.498 7.077 7.738 67 HA ASP 10 HA ASP 10 4.155 6.103 6.221 68 1HB ASP 10 HB2 ASP 10 4.157 8.449 6.885 69 2HB ASP 10 HB1 ASP 10 5.707 8.702 6.089 70 H ALA 11 HN ALA 11 4.326 5.088 4.318 71 HA ALA 11 HA ALA 11 6.165 5.729 2.253 72 1HB ALA 11 HB2 ALA 11 7.145 3.815 4.302 73 2HB ALA 11 HB1 ALA 11 7.434 3.376 2.622 74 3HB ALA 11 HB3 ALA 11 8.053 4.899 3.252 75 H LEU 12 HN LEU 12 5.776 4.546 0.392 76 HA LEU 12 HA LEU 12 3.724 2.372 0.623 77 1HB LEU 12 HB2 LEU 12 4.017 4.450 -1.562 78 2HB LEU 12 HB1 LEU 12 2.823 3.160 -1.540 79 HG LEU 12 HG LEU 12 3.000 4.995 0.833 80 1HD1 LEU 12 HD13 LEU 12 1.771 5.640 -1.862 81 2HD1 LEU 12 HD12 LEU 12 1.275 6.442 -0.375 82 3HD1 LEU 12 HD11 LEU 12 2.930 6.604 -0.952 83 1HD2 LEU 12 HD23 LEU 12 1.456 2.847 0.334 84 2HD2 LEU 12 HD22 LEU 12 0.860 4.223 1.256 85 3HD2 LEU 12 HD21 LEU 12 0.465 4.071 -0.454 86 H SER 13 HN SER 13 3.657 1.279 -1.755 87 HA SER 13 HA SER 13 6.419 0.862 -2.718 88 1HB SER 13 HB2 SER 13 5.058 -0.974 -0.976 89 2HB SER 13 HB1 SER 13 5.299 -1.741 -2.558 90 HG SER 13 HG1 SER 13 7.192 -1.939 -1.356 91 HA PRO 14 HA PRO 14 4.619 0.477 -6.710 92 1HB PRO 14 HB2 PRO 14 5.840 -1.971 -7.532 93 2HB PRO 14 HB1 PRO 14 6.354 -0.328 -7.918 94 1HG PRO 14 HG2 PRO 14 7.576 -2.217 -6.048 95 2HG PRO 14 HG1 PRO 14 8.187 -0.645 -6.567 96 1HD PRO 14 HD1 PRO 14 7.082 -1.287 -4.014 97 2HD PRO 14 HD2 PRO 14 7.517 0.322 -4.615 98 H ALA 15 HN ALA 15 4.811 -2.604 -4.968 99 HA ALA 15 HA ALA 15 2.851 -4.079 -6.317 100 1HB ALA 15 HB2 ALA 15 4.342 -4.641 -4.213 101 2HB ALA 15 HB1 ALA 15 2.904 -4.151 -3.322 102 3HB ALA 15 HB3 ALA 15 2.817 -5.485 -4.467 103 H ILE 16 HN ILE 16 2.433 -1.495 -3.978 104 HA ILE 16 HA ILE 16 -0.253 -1.763 -3.279 105 HB ILE 16 HB ILE 16 1.448 0.096 -2.659 106 1HG1 ILE 16 HG12 ILE 16 -1.473 0.731 -3.217 107 2HG1 ILE 16 HG11 ILE 16 -0.847 -0.034 -1.760 108 1HG2 ILE 16 HG23 ILE 16 1.501 0.733 -5.208 109 2HG2 ILE 16 HG22 ILE 16 0.027 1.618 -4.830 110 3HG2 ILE 16 HG21 ILE 16 1.528 2.016 -4.003 111 1HD1 ILE 16 HD3 ILE 16 0.720 2.158 -1.788 112 2HD1 ILE 16 HD2 ILE 16 -0.681 2.815 -2.626 113 3HD1 ILE 16 HD1 ILE 16 -0.857 2.145 -1.007 114 NH1 ARG 17 NH1 ARG 17 2.561 4.817 -9.802 115 NH2 ARG 17 NH2 ARG 17 2.326 3.664 -11.760 116 H ARG 17 HN ARG 17 1.040 -1.235 -6.395 117 HA ARG 17 HA ARG 17 -1.492 -0.147 -7.468 118 1HB ARG 17 HB2 ARG 17 1.261 -0.601 -8.552 119 2HB ARG 17 HB1 ARG 17 -0.083 -0.471 -9.680 120 1HG ARG 17 HG2 ARG 17 -0.630 1.723 -8.948 121 2HG ARG 17 HG1 ARG 17 0.324 1.560 -7.479 122 1HD ARG 17 HD2 ARG 17 2.269 2.112 -8.541 123 2HD ARG 17 HD1 ARG 17 1.862 1.167 -9.972 124 HE ARG 17 HE ARG 17 0.141 3.384 -10.014 125 1HH1 ARG 17 HH11 ARG 17 2.287 4.953 -8.850 126 2HH1 ARG 17 HH12 ARG 17 3.265 5.402 -10.207 127 1HH2 ARG 17 HH21 ARG 17 1.876 2.935 -12.275 128 2HH2 ARG 17 HH22 ARG 17 3.025 4.228 -12.198 129 NH1 ARG 18 NH1 ARG 18 3.565 -2.899 -11.016 130 NH2 ARG 18 NH2 ARG 18 5.413 -4.187 -10.637 131 H ARG 18 HN ARG 18 0.463 -3.083 -7.649 132 HA ARG 18 HA ARG 18 -1.546 -4.391 -9.370 133 1HB ARG 18 HB2 ARG 18 1.045 -5.382 -8.157 134 2HB ARG 18 HB1 ARG 18 0.017 -6.347 -9.210 135 1HG ARG 18 HG2 ARG 18 0.270 -4.706 -11.014 136 2HG ARG 18 HG1 ARG 18 1.214 -3.659 -9.961 137 1HD ARG 18 HD2 ARG 18 2.146 -6.483 -10.256 138 2HD ARG 18 HD1 ARG 18 2.386 -5.408 -11.633 139 HE ARG 18 HE ARG 18 3.610 -5.066 -8.948 140 1HH1 ARG 18 HH11 ARG 18 2.581 -2.759 -10.905 141 2HH1 ARG 18 HH12 ARG 18 4.113 -2.225 -11.511 142 1HH2 ARG 18 HH21 ARG 18 5.815 -5.013 -10.240 143 2HH2 ARG 18 HH22 ARG 18 5.993 -3.534 -11.125 144 H LEU 19 HN LEU 19 -1.796 -3.577 -6.367 145 HA LEU 19 HA LEU 19 -2.390 -6.196 -5.150 146 1HB LEU 19 HB2 LEU 19 -1.381 -4.182 -3.918 147 2HB LEU 19 HB1 LEU 19 -2.996 -3.487 -3.966 148 HG LEU 19 HG LEU 19 -3.607 -5.967 -3.066 149 1HD1 LEU 19 HD13 LEU 19 -1.131 -6.535 -3.087 150 2HD1 LEU 19 HD12 LEU 19 -0.916 -5.341 -1.811 151 3HD1 LEU 19 HD11 LEU 19 -1.918 -6.760 -1.528 152 1HD2 LEU 19 HD21 LEU 19 -2.727 -3.492 -1.563 153 2HD2 LEU 19 HD23 LEU 19 -4.368 -4.039 -1.892 154 3HD2 LEU 19 HD22 LEU 19 -3.372 -4.898 -0.722 155 H LEU 20 HN LEU 20 -4.059 -3.523 -6.628 156 HA LEU 20 HA LEU 20 -6.702 -4.234 -5.683 157 1HB LEU 20 HB2 LEU 20 -5.709 -2.519 -7.961 158 2HB LEU 20 HB1 LEU 20 -7.424 -2.762 -7.647 159 HG LEU 20 HG LEU 20 -5.681 -1.980 -5.341 160 1HD1 LEU 20 HD13 LEU 20 -6.632 -0.088 -7.520 161 2HD1 LEU 20 HD12 LEU 20 -5.998 0.423 -5.960 162 3HD1 LEU 20 HD11 LEU 20 -4.957 -0.428 -7.097 163 1HD2 LEU 20 HD23 LEU 20 -8.274 -2.496 -5.457 164 2HD2 LEU 20 HD22 LEU 20 -7.692 -1.154 -4.475 165 3HD2 LEU 20 HD21 LEU 20 -8.370 -0.849 -6.072 166 H ALA 21 HN ALA 21 -4.720 -5.151 -8.412 167 HA ALA 21 HA ALA 21 -6.885 -6.483 -9.842 168 1HB ALA 21 HB1 ALA 21 -4.480 -5.579 -10.634 169 2HB ALA 21 HB3 ALA 21 -4.060 -7.263 -10.341 170 3HB ALA 21 HB2 ALA 21 -5.332 -6.860 -11.490 171 H GLU 22 HN GLU 22 -4.105 -7.585 -7.922 172 HA GLU 22 HA GLU 22 -4.416 -10.338 -8.064 173 1HB GLU 22 HB2 GLU 22 -2.619 -9.397 -6.765 174 2HB GLU 22 HB1 GLU 22 -3.750 -8.633 -5.655 175 1HG GLU 22 HG2 GLU 22 -4.394 -10.703 -4.701 176 2HG GLU 22 HG1 GLU 22 -3.759 -11.627 -6.061 177 H HIS 23 HN HIS 23 -6.187 -8.124 -5.933 178 HA HIS 23 HA HIS 23 -7.953 -10.350 -5.091 179 1HB HIS 23 HB2 HIS 23 -8.033 -7.451 -4.226 180 2HB HIS 23 HB1 HIS 23 -8.810 -8.816 -3.431 181 HD1 HIS 23 HD1 HIS 23 -6.699 -10.734 -3.081 182 HD2 HIS 23 HD2 HIS 23 -5.818 -6.783 -2.790 183 HE1 HIS 23 HE1 HIS 23 -4.639 -10.646 -1.801 184 H ASN 24 HN ASN 24 -7.826 -7.917 -7.428 185 HA ASN 24 HA ASN 24 -9.436 -7.040 -8.903 186 1HB ASN 24 HB2 ASN 24 -10.605 -9.744 -8.220 187 2HB ASN 24 HB1 ASN 24 -11.283 -8.692 -9.460 188 1HD2 ASN 24 HD22 ASN 24 -8.475 -9.096 -11.677 189 2HD2 ASN 24 HD21 ASN 24 -9.672 -7.984 -11.213 190 H LEU 25 HN LEU 25 -9.661 -6.007 -6.350 191 HA LEU 25 HA LEU 25 -12.546 -6.100 -5.669 192 1HB LEU 25 HB2 LEU 25 -10.062 -5.187 -4.293 193 2HB LEU 25 HB1 LEU 25 -11.569 -4.388 -3.861 194 HG LEU 25 HG LEU 25 -11.480 -7.393 -4.009 195 1HD1 LEU 25 HD13 LEU 25 -10.598 -5.685 -1.654 196 2HD1 LEU 25 HD12 LEU 25 -10.857 -7.426 -1.601 197 3HD1 LEU 25 HD11 LEU 25 -9.563 -6.758 -2.591 198 1HD2 LEU 25 HD23 LEU 25 -13.512 -5.670 -3.576 199 2HD2 LEU 25 HD22 LEU 25 -13.446 -7.253 -2.808 200 3HD2 LEU 25 HD21 LEU 25 -12.926 -5.824 -1.923 201 H ASP 26 HN ASP 26 -13.810 -4.181 -5.544 202 HA ASP 26 HA ASP 26 -13.025 -2.181 -7.581 203 1HB ASP 26 HB2 ASP 26 -15.628 -2.681 -6.114 204 2HB ASP 26 HB1 ASP 26 -15.399 -1.400 -7.302 205 H ALA 27 HN ALA 27 -11.429 -1.062 -6.364 206 HA ALA 27 HA ALA 27 -11.590 -0.024 -3.792 207 1HB ALA 27 HB3 ALA 27 -10.171 0.676 -6.243 208 2HB ALA 27 HB2 ALA 27 -10.499 2.087 -5.242 209 3HB ALA 27 HB1 ALA 27 -9.607 0.723 -4.575 210 H SER 28 HN SER 28 -13.519 0.805 -6.507 211 HA SER 28 HA SER 28 -14.310 3.438 -6.007 212 1HB SER 28 HB2 SER 28 -15.244 1.353 -7.615 213 2HB SER 28 HB1 SER 28 -16.632 1.777 -6.595 214 HG SER 28 HG1 SER 28 -15.011 3.499 -8.162 215 H ALA 29 HN ALA 29 -15.229 0.511 -4.305 216 HA ALA 29 HA ALA 29 -17.275 1.801 -2.692 217 1HB ALA 29 HB1 ALA 29 -16.863 -0.753 -3.242 218 2HB ALA 29 HB3 ALA 29 -15.865 -0.682 -1.792 219 3HB ALA 29 HB2 ALA 29 -17.577 -0.278 -1.704 220 H ILE 30 HN ILE 30 -13.869 0.989 -2.262 221 HA ILE 30 HA ILE 30 -13.752 1.847 0.499 222 HB ILE 30 HB ILE 30 -11.488 1.669 -1.510 223 1HG1 ILE 30 HG12 ILE 30 -12.667 -0.455 -1.496 224 2HG1 ILE 30 HG11 ILE 30 -11.183 -0.652 -0.577 225 1HG2 ILE 30 HG21 ILE 30 -11.644 2.294 1.341 226 2HG2 ILE 30 HG23 ILE 30 -10.604 0.909 1.036 227 3HG2 ILE 30 HG22 ILE 30 -10.281 2.443 0.240 228 1HD1 ILE 30 HD1 ILE 30 -12.704 -0.009 1.484 229 2HD1 ILE 30 HD3 ILE 30 -14.021 -0.483 0.421 230 3HD1 ILE 30 HD2 ILE 30 -12.769 -1.645 0.843 231 H LYS 31 HN LYS 31 -13.538 3.850 1.306 232 HA LYS 31 HA LYS 31 -13.438 6.110 -0.594 233 1HB LYS 31 HB2 LYS 31 -13.674 7.386 1.696 234 2HB LYS 31 HB1 LYS 31 -15.058 6.531 1.023 235 1HG LYS 31 HG2 LYS 31 -14.706 4.643 2.460 236 2HG LYS 31 HG1 LYS 31 -13.118 5.224 2.946 237 1HD LYS 31 HD2 LYS 31 -14.170 7.186 4.031 238 2HD LYS 31 HD1 LYS 31 -15.757 6.601 3.548 239 1HE LYS 31 HE2 LYS 31 -13.819 5.027 5.272 240 2HE LYS 31 HE1 LYS 31 -15.143 5.992 5.912 241 1HZ LYS 31 HZ1 LYS 31 -16.677 4.636 4.587 242 2HZ LYS 31 HZ3 LYS 31 -15.376 3.664 4.088 243 3HZ LYS 31 HZ2 LYS 31 -15.817 3.719 5.728 244 H GLY 32 HN GLY 32 -11.558 7.016 -1.126 245 1HA GLY 32 HA2 GLY 32 -9.137 6.444 0.424 246 2HA GLY 32 HA1 GLY 32 -9.213 7.380 -1.067 247 H THR 33 HN THR 33 -9.781 7.504 2.408 248 HA THR 33 HA THR 33 -10.298 10.352 2.482 249 HB THR 33 HB THR 33 -10.140 10.097 4.922 250 HG1 THR 33 HG1 THR 33 -8.684 8.717 5.595 251 1HG2 THR 33 HG23 THR 33 -11.794 8.450 3.341 252 2HG2 THR 33 HG22 THR 33 -11.046 7.351 4.495 253 3HG2 THR 33 HG21 THR 33 -11.973 8.734 5.070 254 H GLY 34 HN GLY 34 -7.613 8.828 1.542 255 1HA GLY 34 HA2 GLY 34 -5.526 10.093 3.053 256 2HA GLY 34 HA1 GLY 34 -5.341 9.418 1.437 257 H VAL 35 HN VAL 35 -4.006 11.718 2.097 258 HA VAL 35 HA VAL 35 -5.283 14.182 1.625 259 HB VAL 35 HB VAL 35 -2.512 13.325 0.748 260 1HG1 VAL 35 HG11 VAL 35 -3.819 16.042 1.097 261 2HG1 VAL 35 HG13 VAL 35 -2.077 15.816 0.969 262 3HG1 VAL 35 HG12 VAL 35 -3.124 15.379 -0.379 263 1HG2 VAL 35 HG22 VAL 35 -3.636 13.547 3.319 264 2HG2 VAL 35 HG21 VAL 35 -1.921 13.478 2.928 265 3HG2 VAL 35 HG23 VAL 35 -2.724 15.036 3.091 266 H GLY 36 HN GLY 36 -5.735 15.381 -0.224 267 1HA GLY 36 HA2 GLY 36 -6.320 15.730 -2.471 268 2HA GLY 36 HA1 GLY 36 -5.079 14.551 -2.888 269 H GLY 37 HN GLY 37 -7.013 13.040 -0.733 270 1HA GLY 37 HA2 GLY 37 -8.918 11.640 -0.921 271 2HA GLY 37 HA1 GLY 37 -9.225 12.330 -2.513 272 NH1 ARG 38 NH1 ARG 38 -0.107 7.600 -3.609 273 NH2 ARG 38 NH2 ARG 38 -1.086 5.914 -4.800 274 H ARG 38 HN ARG 38 -6.025 11.390 -2.244 275 HA ARG 38 HA ARG 38 -6.258 9.336 -4.221 276 1HB ARG 38 HB2 ARG 38 -4.193 10.777 -3.385 277 2HB ARG 38 HB1 ARG 38 -3.926 9.380 -2.349 278 1HG ARG 38 HG2 ARG 38 -3.981 7.903 -4.345 279 2HG ARG 38 HG1 ARG 38 -4.221 9.311 -5.374 280 1HD ARG 38 HD2 ARG 38 -2.049 10.115 -5.003 281 2HD ARG 38 HD1 ARG 38 -1.880 9.243 -3.480 282 HE ARG 38 HE ARG 38 -1.710 7.974 -6.180 283 1HH1 ARG 38 HH11 ARG 38 -0.013 8.579 -3.429 284 2HH1 ARG 38 HH12 ARG 38 0.429 6.942 -3.081 285 1HH2 ARG 38 HH21 ARG 38 -1.726 5.629 -5.515 286 2HH2 ARG 38 HH22 ARG 38 -0.566 5.227 -4.292 287 H LEU 39 HN LEU 39 -5.518 7.059 -3.893 288 HA LEU 39 HA LEU 39 -6.949 5.920 -1.570 289 1HB LEU 39 HB2 LEU 39 -7.214 5.086 -3.973 290 2HB LEU 39 HB1 LEU 39 -5.603 4.397 -3.805 291 HG LEU 39 HG LEU 39 -6.653 3.434 -1.540 292 1HD1 LEU 39 HD13 LEU 39 -8.839 4.710 -2.254 293 2HD1 LEU 39 HD12 LEU 39 -9.066 3.345 -3.342 294 3HD1 LEU 39 HD11 LEU 39 -8.976 3.078 -1.603 295 1HD2 LEU 39 HD23 LEU 39 -6.766 2.439 -4.371 296 2HD2 LEU 39 HD22 LEU 39 -5.804 1.843 -3.022 297 3HD2 LEU 39 HD21 LEU 39 -7.525 1.478 -3.107 298 H THR 40 HN THR 40 -5.905 5.327 0.220 299 HA THR 40 HA THR 40 -2.948 5.105 0.141 300 HB THR 40 HB THR 40 -3.439 4.904 2.762 301 HG1 THR 40 HG1 THR 40 -5.803 4.991 1.635 302 1HG2 THR 40 HG21 THR 40 -3.806 7.380 1.043 303 2HG2 THR 40 HG23 THR 40 -3.836 7.453 2.802 304 3HG2 THR 40 HG22 THR 40 -2.377 6.927 1.967 305 NH1 ARG 41 NH2 ARG 41 1.401 -1.715 4.681 306 NH2 ARG 41 NH1 ARG 41 1.853 -3.705 3.652 307 H ARG 41 HN ARG 41 -2.379 3.415 2.160 308 HA ARG 41 HA ARG 41 -3.299 0.806 1.059 309 1HB ARG 41 HB2 ARG 41 -0.847 1.306 1.194 310 2HB ARG 41 HB1 ARG 41 -1.001 1.364 2.946 311 1HG ARG 41 HG2 ARG 41 -1.851 -0.961 2.949 312 2HG ARG 41 HG1 ARG 41 -1.701 -1.018 1.197 313 1HD ARG 41 HD2 ARG 41 0.648 -0.994 1.269 314 2HD ARG 41 HD1 ARG 41 0.686 -0.273 2.878 315 HE ARG 41 HE ARG 41 -0.373 -3.039 2.582 316 1HH1 ARG 41 HH21 ARG 41 0.866 -0.871 4.715 317 2HH1 ARG 41 HH22 ARG 41 2.103 -1.891 5.371 318 1HH2 ARG 41 HH11 ARG 41 1.657 -4.351 2.914 319 2HH2 ARG 41 HH12 ARG 41 2.563 -3.913 4.324 320 H GLU 42 HN GLU 42 -3.305 2.728 3.966 321 HA GLU 42 HA GLU 42 -4.112 0.578 5.732 322 1HB GLU 42 HB2 GLU 42 -4.991 2.878 6.950 323 2HB GLU 42 HB1 GLU 42 -3.381 2.206 7.131 324 1HG GLU 42 HG2 GLU 42 -4.077 4.095 4.869 325 2HG GLU 42 HG1 GLU 42 -3.535 4.685 6.437 326 H ASP 43 HN ASP 43 -5.670 2.083 3.240 327 HA ASP 43 HA ASP 43 -8.355 1.953 4.512 328 1HB ASP 43 HB2 ASP 43 -7.298 3.147 1.959 329 2HB ASP 43 HB1 ASP 43 -9.025 2.872 2.175 330 H VAL 44 HN VAL 44 -6.350 0.367 2.140 331 HA VAL 44 HA VAL 44 -8.605 -1.362 1.286 332 HB VAL 44 HB VAL 44 -5.728 -1.206 0.347 333 1HG1 VAL 44 HG12 VAL 44 -8.082 -2.904 -0.528 334 2HG1 VAL 44 HG11 VAL 44 -6.677 -2.629 -1.552 335 3HG1 VAL 44 HG13 VAL 44 -6.494 -3.458 -0.009 336 1HG2 VAL 44 HG21 VAL 44 -7.138 0.746 -0.251 337 2HG2 VAL 44 HG23 VAL 44 -6.757 -0.217 -1.675 338 3HG2 VAL 44 HG22 VAL 44 -8.348 -0.340 -0.929 339 H GLU 45 HN GLU 45 -5.260 -1.833 2.430 340 HA GLU 45 HA GLU 45 -5.343 -4.572 2.943 341 1HB GLU 45 HB2 GLU 45 -3.423 -2.847 3.293 342 2HB GLU 45 HB1 GLU 45 -4.064 -2.706 4.926 343 1HG GLU 45 HG2 GLU 45 -3.918 -5.234 5.101 344 2HG GLU 45 HG1 GLU 45 -3.052 -5.224 3.567 345 H LYS 46 HN LYS 46 -6.261 -1.976 5.196 346 HA LYS 46 HA LYS 46 -7.084 -3.611 7.349 347 1HB LYS 46 HB2 LYS 46 -6.944 -0.979 7.060 348 2HB LYS 46 HB1 LYS 46 -8.657 -1.152 6.695 349 1HG LYS 46 HG2 LYS 46 -8.753 -0.936 9.008 350 2HG LYS 46 HG1 LYS 46 -8.623 -2.685 8.867 351 1HD LYS 46 HD2 LYS 46 -6.026 -2.197 8.900 352 2HD LYS 46 HD1 LYS 46 -6.521 -0.688 9.661 353 1HE LYS 46 HE2 LYS 46 -6.783 -3.497 10.670 354 2HE LYS 46 HE1 LYS 46 -6.317 -2.040 11.539 355 1HZ LYS 46 HZ2 LYS 46 -8.816 -1.439 10.863 356 2HZ LYS 46 HZ1 LYS 46 -8.951 -3.125 11.019 357 3HZ LYS 46 HZ3 LYS 46 -8.391 -2.194 12.325 358 H HIS 47 HN HIS 47 -8.610 -2.971 4.309 359 HA HIS 47 HA HIS 47 -11.287 -3.747 5.052 360 1HB HIS 47 HB2 HIS 47 -10.467 -2.500 2.925 361 2HB HIS 47 HB1 HIS 47 -10.143 -4.112 2.290 362 HD1 HIS 47 HD1 HIS 47 -13.034 -2.465 3.964 363 HD2 HIS 47 HD2 HIS 47 -12.312 -5.166 1.024 364 HE1 HIS 47 HE1 HIS 47 -15.226 -3.043 3.097 365 H LEU 48 HN LEU 48 -8.435 -5.497 4.034 366 HA LEU 48 HA LEU 48 -9.933 -8.025 3.767 367 1HB LEU 48 HB2 LEU 48 -7.027 -7.268 3.446 368 2HB LEU 48 HB1 LEU 48 -7.566 -8.944 3.398 369 HG LEU 48 HG LEU 48 -9.057 -6.974 1.712 370 1HD1 LEU 48 HD11 LEU 48 -6.268 -8.015 1.113 371 2HD1 LEU 48 HD13 LEU 48 -7.341 -7.341 -0.110 372 3HD1 LEU 48 HD12 LEU 48 -6.770 -6.330 1.214 373 1HD2 LEU 48 HD22 LEU 48 -9.592 -9.446 1.926 374 2HD2 LEU 48 HD21 LEU 48 -9.297 -8.907 0.276 375 3HD2 LEU 48 HD23 LEU 48 -8.045 -9.781 1.154 376 H ALA 49 HN ALA 49 -10.660 -7.838 6.067 377 HA ALA 49 HA ALA 49 -8.837 -8.051 8.256 378 1HB ALA 49 HB3 ALA 49 -11.703 -8.265 7.832 379 2HB ALA 49 HB2 ALA 49 -11.142 -9.455 9.003 380 3HB ALA 49 HB1 ALA 49 -10.828 -7.743 9.269 381 H LYS 50 HN LYS 50 -7.308 -9.598 8.288 382 HA LYS 50 HA LYS 50 -8.199 -12.413 8.313 383 1HB LYS 50 HB2 LYS 50 -6.399 -13.054 6.677 384 2HB LYS 50 HB1 LYS 50 -7.711 -12.123 5.965 385 1HG LYS 50 HG2 LYS 50 -6.288 -10.472 5.374 386 2HG LYS 50 HG1 LYS 50 -5.697 -10.336 7.027 387 1HD LYS 50 HD2 LYS 50 -4.160 -12.230 6.644 388 2HD LYS 50 HD1 LYS 50 -4.765 -12.399 5.000 389 1HE LYS 50 HE2 LYS 50 -3.660 -9.762 5.961 390 2HE LYS 50 HE1 LYS 50 -2.579 -11.023 5.381 391 1HZ LYS 50 HZ3 LYS 50 -4.907 -10.200 3.777 392 2HZ LYS 50 HZ2 LYS 50 -3.466 -9.302 3.730 393 3HZ LYS 50 HZ1 LYS 50 -3.463 -10.936 3.270 394 H ALA 51 HN ALA 51 -7.328 -10.948 10.454 395 HA ALA 51 HA ALA 51 -4.937 -12.457 11.225 396 1HB ALA 51 HB3 ALA 51 -4.248 -10.231 10.018 397 2HB ALA 51 HB2 ALA 51 -4.721 -9.479 11.538 398 3HB ALA 51 HB1 ALA 51 -3.440 -10.687 11.515 Raw file had 398 H/Q atoms Start of MODEL 21 1 OH TYR 1 OH TYR 1 21.954 13.813 -1.420 2 1H TYR 1 HT1 TYR 1 18.181 11.893 1.552 3 2H TYR 1 HT3 TYR 1 17.468 12.193 0.040 4 3H TYR 1 HT2 TYR 1 16.504 12.129 1.437 5 HA TYR 1 HA TYR 1 16.254 10.104 0.181 6 1HB TYR 1 HB2 TYR 1 18.849 8.957 0.676 7 2HB TYR 1 HB1 TYR 1 18.008 9.151 -0.860 8 HD1 TYR 1 HD2 TYR 1 19.960 11.140 1.641 9 HD2 TYR 1 HD1 TYR 1 18.877 10.654 -2.443 10 HE1 TYR 1 HE2 TYR 1 21.515 12.928 1.016 11 HE2 TYR 1 HE1 TYR 1 20.432 12.444 -3.069 12 HH TYR 1 HH TYR 1 22.171 14.309 -0.627 13 H ALA 2 HN ALA 2 16.518 7.863 1.244 14 HA ALA 2 HA ALA 2 16.171 8.273 4.153 15 1HB ALA 2 HB1 ALA 2 14.761 6.778 2.377 16 2HB ALA 2 HB3 ALA 2 15.866 5.560 3.008 17 3HB ALA 2 HB2 ALA 2 14.809 6.443 4.106 18 H SER 3 HN SER 3 17.782 7.902 5.525 19 HA SER 3 HA SER 3 19.667 5.681 5.003 20 1HB SER 3 HB2 SER 3 20.705 8.468 5.606 21 2HB SER 3 HB1 SER 3 21.648 7.037 5.148 22 HG SER 3 HG1 SER 3 21.271 8.170 3.280 23 H LEU 4 HN LEU 4 21.174 7.595 7.142 24 HA LEU 4 HA LEU 4 20.575 5.977 9.411 25 1HB LEU 4 HB2 LEU 4 21.911 8.644 9.039 26 2HB LEU 4 HB1 LEU 4 21.609 8.038 10.661 27 HG LEU 4 HG LEU 4 23.887 7.435 9.724 28 1HD1 LEU 4 HD11 LEU 4 22.067 5.837 11.186 29 2HD1 LEU 4 HD13 LEU 4 22.809 4.752 10.019 30 3HD1 LEU 4 HD12 LEU 4 23.816 5.668 11.131 31 1HD2 LEU 4 HD22 LEU 4 23.007 7.081 7.373 32 2HD2 LEU 4 HD21 LEU 4 24.057 5.795 7.957 33 3HD2 LEU 4 HD23 LEU 4 22.314 5.561 7.920 34 H GLU 5 HN GLU 5 19.443 9.215 8.513 35 HA GLU 5 HA GLU 5 17.495 9.135 10.751 36 1HB GLU 5 HB2 GLU 5 17.000 11.513 9.739 37 2HB GLU 5 HB1 GLU 5 18.451 11.255 10.699 38 1HG GLU 5 HG2 GLU 5 19.852 11.326 8.852 39 2HG GLU 5 HG1 GLU 5 18.615 10.708 7.761 40 H GLU 6 HN GLU 6 15.242 9.595 10.350 41 HA GLU 6 HA GLU 6 14.283 9.274 7.575 42 1HB GLU 6 HB2 GLU 6 14.310 7.114 9.528 43 2HB GLU 6 HB1 GLU 6 12.680 7.464 8.962 44 1HG GLU 6 HG2 GLU 6 13.400 7.245 6.632 45 2HG GLU 6 HG1 GLU 6 15.071 7.020 7.141 46 H GLN 7 HN GLN 7 13.276 11.263 7.709 47 HA GLN 7 HA GLN 7 11.394 11.754 9.943 48 1HB GLN 7 HB2 GLN 7 12.111 13.530 7.594 49 2HB GLN 7 HB1 GLN 7 11.209 14.011 9.027 50 1HG GLN 7 HG2 GLN 7 13.184 13.442 10.437 51 2HG GLN 7 HG1 GLN 7 14.084 13.028 8.980 52 1HE2 GLN 7 HE22 GLN 7 14.740 16.622 9.925 53 2HE2 GLN 7 HE21 GLN 7 14.868 15.157 10.773 54 H ASN 8 HN ASN 8 9.956 13.512 7.816 55 HA ASN 8 HA ASN 8 7.769 11.671 7.377 56 1HB ASN 8 HB2 ASN 8 6.991 13.621 5.829 57 2HB ASN 8 HB1 ASN 8 7.103 13.919 7.562 58 1HD2 ASN 8 HD22 ASN 8 10.449 15.221 5.610 59 2HD2 ASN 8 HD21 ASN 8 9.957 13.601 5.479 60 H ASN 9 HN ASN 9 9.210 10.030 6.297 61 HA ASN 9 HA ASN 9 9.771 10.659 3.448 62 1HB ASN 9 HB2 ASN 9 10.679 8.548 5.366 63 2HB ASN 9 HB1 ASN 9 10.727 8.201 3.639 64 1HD2 ASN 9 HD22 ASN 9 13.570 10.190 3.087 65 2HD2 ASN 9 HD21 ASN 9 12.477 9.040 2.483 66 H ASP 10 HN ASP 10 7.291 10.725 3.286 67 HA ASP 10 HA ASP 10 5.829 8.237 3.380 68 1HB ASP 10 HB2 ASP 10 4.129 9.504 2.028 69 2HB ASP 10 HB1 ASP 10 4.628 10.345 3.494 70 H ALA 11 HN ALA 11 6.229 6.562 2.071 71 HA ALA 11 HA ALA 11 6.446 7.033 -0.831 72 1HB ALA 11 HB3 ALA 11 8.780 6.855 0.634 73 2HB ALA 11 HB2 ALA 11 8.547 5.202 0.073 74 3HB ALA 11 HB1 ALA 11 8.635 6.522 -1.088 75 H LEU 12 HN LEU 12 5.235 5.545 -1.815 76 HA LEU 12 HA LEU 12 4.422 3.128 -0.322 77 1HB LEU 12 HB2 LEU 12 3.558 3.960 -3.096 78 2HB LEU 12 HB1 LEU 12 2.737 2.859 -2.000 79 HG LEU 12 HG LEU 12 3.172 5.825 -1.518 80 1HD1 LEU 12 HD11 LEU 12 1.367 4.789 -3.218 81 2HD1 LEU 12 HD13 LEU 12 0.478 4.548 -1.718 82 3HD1 LEU 12 HD12 LEU 12 0.985 6.167 -2.191 83 1HD2 LEU 12 HD21 LEU 12 2.048 3.574 0.141 84 2HD2 LEU 12 HD23 LEU 12 3.138 4.868 0.629 85 3HD2 LEU 12 HD22 LEU 12 1.434 5.211 0.354 86 H SER 13 HN SER 13 3.945 1.457 -2.564 87 HA SER 13 HA SER 13 6.673 0.962 -3.628 88 1HB SER 13 HB2 SER 13 5.522 -1.584 -3.137 89 2HB SER 13 HB1 SER 13 6.893 -0.853 -2.280 90 HG SER 13 HG1 SER 13 4.212 -0.962 -1.596 91 HA PRO 14 HA PRO 14 4.779 0.123 -7.508 92 1HB PRO 14 HB2 PRO 14 6.024 -2.364 -8.113 93 2HB PRO 14 HB1 PRO 14 6.533 -0.759 -8.639 94 1HG PRO 14 HG2 PRO 14 7.752 -2.479 -6.599 95 2HG PRO 14 HG1 PRO 14 8.381 -0.981 -7.288 96 1HD PRO 14 HD1 PRO 14 7.302 -1.323 -4.672 97 2HD PRO 14 HD2 PRO 14 7.734 0.206 -5.457 98 H ALA 15 HN ALA 15 5.127 -2.809 -5.542 99 HA ALA 15 HA ALA 15 3.098 -4.377 -6.702 100 1HB ALA 15 HB3 ALA 15 4.797 -4.641 -4.555 101 2HB ALA 15 HB2 ALA 15 3.218 -4.580 -3.778 102 3HB ALA 15 HB1 ALA 15 3.550 -5.801 -5.003 103 H ILE 16 HN ILE 16 2.690 -1.389 -5.299 104 HA ILE 16 HA ILE 16 0.199 -1.798 -3.898 105 HB ILE 16 HB ILE 16 1.652 0.218 -3.605 106 1HG1 ILE 16 HG12 ILE 16 -1.182 0.811 -4.556 107 2HG1 ILE 16 HG11 ILE 16 -0.780 0.171 -2.970 108 1HG2 ILE 16 HG21 ILE 16 1.887 0.328 -6.244 109 2HG2 ILE 16 HG23 ILE 16 0.447 1.331 -6.126 110 3HG2 ILE 16 HG22 ILE 16 1.924 1.807 -5.295 111 1HD1 ILE 16 HD2 ILE 16 0.206 2.816 -4.088 112 2HD1 ILE 16 HD1 ILE 16 -1.071 2.627 -2.893 113 3HD1 ILE 16 HD3 ILE 16 0.578 2.171 -2.494 114 NH1 ARG 17 NH1 ARG 17 -4.110 1.819 -11.301 115 NH2 ARG 17 NH2 ARG 17 -3.067 3.365 -12.621 116 H ARG 17 HN ARG 17 0.991 -0.889 -7.226 117 HA ARG 17 HA ARG 17 -1.767 -0.477 -8.003 118 1HB ARG 17 HB2 ARG 17 0.858 -0.666 -9.403 119 2HB ARG 17 HB1 ARG 17 -0.585 -0.930 -10.370 120 1HG ARG 17 HG2 ARG 17 -0.203 1.475 -8.547 121 2HG ARG 17 HG1 ARG 17 0.200 1.492 -10.257 122 1HD ARG 17 HD2 ARG 17 -2.411 0.448 -10.180 123 2HD ARG 17 HD1 ARG 17 -2.417 1.739 -8.983 124 HE ARG 17 HE ARG 17 -1.165 2.902 -11.148 125 1HH1 ARG 17 HH11 ARG 17 -4.067 1.178 -10.535 126 2HH1 ARG 17 HH12 ARG 17 -4.961 1.927 -11.815 127 1HH2 ARG 17 HH21 ARG 17 -2.242 3.882 -12.845 128 2HH2 ARG 17 HH22 ARG 17 -3.901 3.498 -13.157 129 NH1 ARG 18 NH1 ARG 18 3.901 -5.821 -13.168 130 NH2 ARG 18 NH2 ARG 18 2.352 -7.392 -13.760 131 H ARG 18 HN ARG 18 0.474 -3.188 -8.155 132 HA ARG 18 HA ARG 18 -1.381 -4.891 -9.620 133 1HB ARG 18 HB2 ARG 18 1.136 -5.538 -8.068 134 2HB ARG 18 HB1 ARG 18 0.259 -6.689 -9.069 135 1HG ARG 18 HG2 ARG 18 0.737 -4.215 -10.520 136 2HG ARG 18 HG1 ARG 18 2.250 -4.894 -9.928 137 1HD ARG 18 HD2 ARG 18 1.744 -7.046 -10.971 138 2HD ARG 18 HD1 ARG 18 0.150 -6.471 -11.458 139 HE ARG 18 HE ARG 18 1.454 -4.746 -12.861 140 1HH1 ARG 18 HH11 ARG 18 4.117 -4.968 -12.694 141 2HH1 ARG 18 HH12 ARG 18 4.621 -6.322 -13.650 142 1HH2 ARG 18 HH21 ARG 18 1.406 -7.716 -13.730 143 2HH2 ARG 18 HH22 ARG 18 3.045 -7.918 -14.253 144 H LEU 19 HN LEU 19 -1.138 -3.877 -6.411 145 HA LEU 19 HA LEU 19 -1.995 -6.228 -5.017 146 1HB LEU 19 HB2 LEU 19 -1.093 -4.076 -3.998 147 2HB LEU 19 HB1 LEU 19 -2.688 -3.383 -4.261 148 HG LEU 19 HG LEU 19 -3.404 -5.700 -3.055 149 1HD1 LEU 19 HD11 LEU 19 -0.994 -6.349 -2.795 150 2HD1 LEU 19 HD13 LEU 19 -0.753 -4.920 -1.794 151 3HD1 LEU 19 HD12 LEU 19 -1.830 -6.204 -1.252 152 1HD2 LEU 19 HD23 LEU 19 -2.543 -3.076 -1.804 153 2HD2 LEU 19 HD22 LEU 19 -4.170 -3.552 -2.282 154 3HD2 LEU 19 HD21 LEU 19 -3.395 -4.327 -0.904 155 H LEU 20 HN LEU 20 -3.720 -3.730 -6.768 156 HA LEU 20 HA LEU 20 -6.354 -4.613 -5.892 157 1HB LEU 20 HB2 LEU 20 -5.306 -2.672 -7.919 158 2HB LEU 20 HB1 LEU 20 -6.987 -3.182 -8.021 159 HG LEU 20 HG LEU 20 -5.933 -2.372 -5.337 160 1HD1 LEU 20 HD11 LEU 20 -6.453 -0.531 -7.675 161 2HD1 LEU 20 HD13 LEU 20 -6.713 0.016 -6.021 162 3HD1 LEU 20 HD12 LEU 20 -5.110 -0.502 -6.536 163 1HD2 LEU 20 HD21 LEU 20 -8.243 -3.240 -5.665 164 2HD2 LEU 20 HD23 LEU 20 -8.253 -1.571 -5.103 165 3HD2 LEU 20 HD22 LEU 20 -8.561 -1.931 -6.799 166 H ALA 21 HN ALA 21 -4.183 -5.359 -8.512 167 HA ALA 21 HA ALA 21 -6.214 -6.824 -10.039 168 1HB ALA 21 HB3 ALA 21 -3.321 -6.190 -10.350 169 2HB ALA 21 HB2 ALA 21 -3.921 -7.627 -11.173 170 3HB ALA 21 HB1 ALA 21 -4.630 -6.053 -11.520 171 H GLU 22 HN GLU 22 -4.483 -7.448 -7.277 172 HA GLU 22 HA GLU 22 -4.145 -10.343 -7.810 173 1HB GLU 22 HB2 GLU 22 -2.499 -8.792 -6.492 174 2HB GLU 22 HB1 GLU 22 -3.623 -9.030 -5.159 175 1HG GLU 22 HG2 GLU 22 -3.403 -11.500 -5.449 176 2HG GLU 22 HG1 GLU 22 -2.217 -11.223 -6.722 177 H HIS 23 HN HIS 23 -5.920 -8.186 -5.630 178 HA HIS 23 HA HIS 23 -7.566 -10.494 -4.723 179 1HB HIS 23 HB2 HIS 23 -7.659 -7.649 -3.700 180 2HB HIS 23 HB1 HIS 23 -8.278 -9.097 -2.909 181 HD1 HIS 23 HD1 HIS 23 -6.049 -10.901 -2.858 182 HD2 HIS 23 HD2 HIS 23 -5.342 -6.924 -2.467 183 HE1 HIS 23 HE1 HIS 23 -3.878 -10.757 -1.781 184 H ASN 24 HN ASN 24 -7.645 -7.762 -6.786 185 HA ASN 24 HA ASN 24 -9.341 -6.899 -8.162 186 1HB ASN 24 HB2 ASN 24 -9.519 -9.452 -8.570 187 2HB ASN 24 HB1 ASN 24 -10.943 -9.374 -7.537 188 1HD2 ASN 24 HD22 ASN 24 -11.103 -7.918 -11.329 189 2HD2 ASN 24 HD21 ASN 24 -9.661 -8.542 -10.689 190 H LEU 25 HN LEU 25 -9.756 -5.264 -6.546 191 HA LEU 25 HA LEU 25 -12.485 -5.540 -5.390 192 1HB LEU 25 HB2 LEU 25 -9.944 -4.988 -3.917 193 2HB LEU 25 HB1 LEU 25 -11.397 -4.139 -3.402 194 HG LEU 25 HG LEU 25 -11.580 -7.093 -3.890 195 1HD1 LEU 25 HD13 LEU 25 -10.198 -5.733 -1.571 196 2HD1 LEU 25 HD12 LEU 25 -10.969 -7.304 -1.380 197 3HD1 LEU 25 HD11 LEU 25 -9.640 -7.108 -2.518 198 1HD2 LEU 25 HD23 LEU 25 -13.579 -5.717 -3.326 199 2HD2 LEU 25 HD22 LEU 25 -13.231 -6.897 -2.068 200 3HD2 LEU 25 HD21 LEU 25 -12.791 -5.208 -1.836 201 H ASP 26 HN ASP 26 -13.688 -3.878 -6.037 202 HA ASP 26 HA ASP 26 -12.568 -1.617 -7.430 203 1HB ASP 26 HB2 ASP 26 -15.072 -0.776 -6.852 204 2HB ASP 26 HB1 ASP 26 -14.725 -1.920 -8.145 205 H ALA 27 HN ALA 27 -11.389 -0.117 -6.404 206 HA ALA 27 HA ALA 27 -11.523 0.450 -3.610 207 1HB ALA 27 HB2 ALA 27 -10.128 1.505 -5.948 208 2HB ALA 27 HB1 ALA 27 -10.532 2.765 -4.785 209 3HB ALA 27 HB3 ALA 27 -9.575 1.377 -4.281 210 H SER 28 HN SER 28 -13.317 1.661 -6.329 211 HA SER 28 HA SER 28 -14.301 4.103 -5.390 212 1HB SER 28 HB2 SER 28 -16.146 2.100 -6.697 213 2HB SER 28 HB1 SER 28 -16.057 3.855 -6.945 214 HG SER 28 HG1 SER 28 -13.986 3.566 -7.819 215 H ALA 29 HN ALA 29 -15.135 0.864 -4.368 216 HA ALA 29 HA ALA 29 -17.447 1.668 -2.801 217 1HB ALA 29 HB3 ALA 29 -17.172 -0.641 -3.631 218 2HB ALA 29 HB2 ALA 29 -15.744 -0.832 -2.620 219 3HB ALA 29 HB1 ALA 29 -17.325 -0.613 -1.877 220 H ILE 30 HN ILE 30 -14.020 1.452 -2.257 221 HA ILE 30 HA ILE 30 -14.296 1.713 0.660 222 HB ILE 30 HB ILE 30 -11.795 1.974 -1.032 223 1HG1 ILE 30 HG12 ILE 30 -12.800 -0.169 -1.553 224 2HG1 ILE 30 HG11 ILE 30 -11.461 -0.466 -0.458 225 1HG2 ILE 30 HG22 ILE 30 -12.354 2.096 1.829 226 2HG2 ILE 30 HG21 ILE 30 -11.221 0.802 1.461 227 3HG2 ILE 30 HG23 ILE 30 -10.861 2.452 0.973 228 1HD1 ILE 30 HD3 ILE 30 -13.292 -0.268 1.422 229 2HD1 ILE 30 HD2 ILE 30 -14.421 -0.564 0.106 230 3HD1 ILE 30 HD1 ILE 30 -13.186 -1.757 0.491 231 H LYS 31 HN LYS 31 -14.448 3.593 1.706 232 HA LYS 31 HA LYS 31 -14.469 6.101 0.252 233 1HB LYS 31 HB2 LYS 31 -14.453 5.619 3.242 234 2HB LYS 31 HB1 LYS 31 -14.904 7.118 2.438 235 1HG LYS 31 HG2 LYS 31 -16.725 5.883 1.245 236 2HG LYS 31 HG1 LYS 31 -16.308 4.439 2.160 237 1HD LYS 31 HD2 LYS 31 -16.931 5.454 4.234 238 2HD LYS 31 HD1 LYS 31 -16.992 7.059 3.514 239 1HE LYS 31 HE2 LYS 31 -19.011 6.632 2.409 240 2HE LYS 31 HE1 LYS 31 -18.764 4.890 2.421 241 1HZ LYS 31 HZ3 LYS 31 -18.889 5.950 5.059 242 2HZ LYS 31 HZ2 LYS 31 -20.286 6.334 4.172 243 3HZ LYS 31 HZ1 LYS 31 -19.808 4.713 4.346 244 H GLY 32 HN GLY 32 -12.686 7.127 -0.384 245 1HA GLY 32 HA2 GLY 32 -10.156 6.701 1.107 246 2HA GLY 32 HA1 GLY 32 -10.290 7.420 -0.494 247 H THR 33 HN THR 33 -9.767 8.076 2.722 248 HA THR 33 HA THR 33 -10.975 10.757 2.734 249 HB THR 33 HB THR 33 -9.736 10.886 5.001 250 HG1 THR 33 HG1 THR 33 -9.369 8.149 4.314 251 1HG2 THR 33 HG22 THR 33 -12.144 9.840 4.551 252 2HG2 THR 33 HG21 THR 33 -11.308 8.320 4.847 253 3HG2 THR 33 HG23 THR 33 -11.350 9.560 6.097 254 H GLY 34 HN GLY 34 -7.664 9.851 3.612 255 1HA GLY 34 HA2 GLY 34 -5.661 11.037 3.233 256 2HA GLY 34 HA1 GLY 34 -6.206 11.016 1.559 257 H VAL 35 HN VAL 35 -4.992 13.117 1.594 258 HA VAL 35 HA VAL 35 -6.355 15.351 2.949 259 HB VAL 35 HB VAL 35 -4.093 15.510 0.948 260 1HG1 VAL 35 HG11 VAL 35 -5.255 17.625 1.545 261 2HG1 VAL 35 HG13 VAL 35 -4.962 17.295 3.249 262 3HG1 VAL 35 HG12 VAL 35 -3.607 17.601 2.167 263 1HG2 VAL 35 HG21 VAL 35 -4.029 15.031 3.946 264 2HG2 VAL 35 HG23 VAL 35 -3.415 13.954 2.696 265 3HG2 VAL 35 HG22 VAL 35 -2.624 15.498 2.994 266 H GLY 36 HN GLY 36 -8.315 15.730 2.016 267 1HA GLY 36 HA2 GLY 36 -9.553 16.990 0.375 268 2HA GLY 36 HA1 GLY 36 -8.260 16.698 -0.785 269 H GLY 37 HN GLY 37 -8.078 13.871 -0.319 270 1HA GLY 37 HA2 GLY 37 -10.208 12.221 -0.374 271 2HA GLY 37 HA1 GLY 37 -10.420 13.043 -1.918 272 NH1 ARG 38 NH1 ARG 38 -0.458 12.203 -3.517 273 NH2 ARG 38 NH2 ARG 38 -0.920 14.418 -3.832 274 H ARG 38 HN ARG 38 -7.440 12.012 -0.292 275 HA ARG 38 HA ARG 38 -6.670 10.593 -2.784 276 1HB ARG 38 HB2 ARG 38 -5.258 12.085 -0.781 277 2HB ARG 38 HB1 ARG 38 -4.597 10.455 -0.851 278 1HG ARG 38 HG2 ARG 38 -4.393 10.672 -3.326 279 2HG ARG 38 HG1 ARG 38 -4.988 12.325 -3.213 280 1HD ARG 38 HD2 ARG 38 -3.029 12.568 -1.438 281 2HD ARG 38 HD1 ARG 38 -2.358 11.193 -2.313 282 HE ARG 38 HE ARG 38 -3.230 13.359 -4.068 283 1HH1 ARG 38 HH11 ARG 38 -0.788 11.276 -3.342 284 2HH1 ARG 38 HH12 ARG 38 0.523 12.373 -3.623 285 1HH2 ARG 38 HH21 ARG 38 -1.597 15.151 -3.895 286 2HH2 ARG 38 HH22 ARG 38 0.052 14.626 -3.944 287 H LEU 39 HN LEU 39 -6.335 8.418 -2.879 288 HA LEU 39 HA LEU 39 -7.303 6.850 -0.558 289 1HB LEU 39 HB2 LEU 39 -8.252 6.413 -2.819 290 2HB LEU 39 HB1 LEU 39 -6.650 5.964 -3.385 291 HG LEU 39 HG LEU 39 -6.577 4.136 -1.686 292 1HD1 LEU 39 HD13 LEU 39 -9.198 5.389 -0.947 293 2HD1 LEU 39 HD12 LEU 39 -9.052 3.642 -0.804 294 3HD1 LEU 39 HD11 LEU 39 -7.962 4.693 0.095 295 1HD2 LEU 39 HD23 LEU 39 -7.612 3.939 -4.066 296 2HD2 LEU 39 HD22 LEU 39 -7.947 2.652 -2.911 297 3HD2 LEU 39 HD21 LEU 39 -9.159 3.890 -3.227 298 H THR 40 HN THR 40 -6.099 5.124 0.326 299 HA THR 40 HA THR 40 -3.237 4.943 -0.471 300 HB THR 40 HB THR 40 -2.407 5.467 1.684 301 HG1 THR 40 HG1 THR 40 -5.017 4.608 2.357 302 1HG2 THR 40 HG23 THR 40 -3.729 7.470 0.736 303 2HG2 THR 40 HG22 THR 40 -5.052 6.957 1.780 304 3HG2 THR 40 HG21 THR 40 -3.518 7.460 2.484 305 NH1 ARG 41 NH2 ARG 41 1.162 -1.040 2.626 306 NH2 ARG 41 NH1 ARG 41 2.004 -3.137 2.288 307 H ARG 41 HN ARG 41 -2.162 3.076 0.712 308 HA ARG 41 HA ARG 41 -3.847 0.718 0.388 309 1HB ARG 41 HB2 ARG 41 -1.469 0.700 -0.266 310 2HB ARG 41 HB1 ARG 41 -1.005 0.976 1.410 311 1HG ARG 41 HG2 ARG 41 -1.891 -1.150 2.098 312 2HG ARG 41 HG1 ARG 41 -2.708 -1.382 0.556 313 1HD ARG 41 HD2 ARG 41 -0.831 -2.214 -0.415 314 2HD ARG 41 HD1 ARG 41 0.166 -0.910 0.227 315 HE ARG 41 HE ARG 41 -0.475 -3.432 1.691 316 1HH1 ARG 41 HH21 ARG 41 0.417 -0.386 2.497 317 2HH1 ARG 41 HH22 ARG 41 1.987 -0.768 3.123 318 1HH2 ARG 41 HH11 ARG 41 1.890 -4.055 1.907 319 2HH2 ARG 41 HH12 ARG 41 2.842 -2.901 2.780 320 H GLU 42 HN GLU 42 -3.078 2.801 2.967 321 HA GLU 42 HA GLU 42 -3.464 0.800 5.080 322 1HB GLU 42 HB2 GLU 42 -2.065 3.035 5.130 323 2HB GLU 42 HB1 GLU 42 -3.611 3.754 5.568 324 1HG GLU 42 HG2 GLU 42 -3.768 1.846 7.326 325 2HG GLU 42 HG1 GLU 42 -2.042 1.634 7.044 326 H ASP 43 HN ASP 43 -5.591 1.319 3.060 327 HA ASP 43 HA ASP 43 -7.797 1.937 4.986 328 1HB ASP 43 HB2 ASP 43 -7.412 2.911 2.159 329 2HB ASP 43 HB1 ASP 43 -9.013 2.841 2.893 330 H VAL 44 HN VAL 44 -7.012 0.452 1.856 331 HA VAL 44 HA VAL 44 -9.384 -1.253 1.944 332 HB VAL 44 HB VAL 44 -6.981 -1.590 0.141 333 1HG1 VAL 44 HG11 VAL 44 -9.942 -2.222 -0.115 334 2HG1 VAL 44 HG13 VAL 44 -8.769 -2.419 -1.412 335 3HG1 VAL 44 HG12 VAL 44 -8.637 -3.390 0.051 336 1HG2 VAL 44 HG21 VAL 44 -9.302 0.354 -0.025 337 2HG2 VAL 44 HG23 VAL 44 -7.583 0.730 -0.064 338 3HG2 VAL 44 HG22 VAL 44 -8.334 -0.093 -1.427 339 H GLU 45 HN GLU 45 -6.301 -1.355 3.314 340 HA GLU 45 HA GLU 45 -5.733 -4.156 3.242 341 1HB GLU 45 HB2 GLU 45 -4.089 -2.457 3.957 342 2HB GLU 45 HB1 GLU 45 -5.052 -2.135 5.394 343 1HG GLU 45 HG2 GLU 45 -4.186 -3.937 6.458 344 2HG GLU 45 HG1 GLU 45 -4.554 -4.988 5.094 345 H LYS 46 HN LYS 46 -7.758 -2.206 5.347 346 HA LYS 46 HA LYS 46 -8.320 -4.469 7.134 347 1HB LYS 46 HB2 LYS 46 -9.839 -1.866 7.048 348 2HB LYS 46 HB1 LYS 46 -9.585 -2.937 8.421 349 1HG LYS 46 HG2 LYS 46 -7.040 -2.441 7.995 350 2HG LYS 46 HG1 LYS 46 -7.643 -1.037 7.122 351 1HD LYS 46 HD2 LYS 46 -9.134 -0.753 9.314 352 2HD LYS 46 HD1 LYS 46 -7.828 -1.679 10.044 353 1HE LYS 46 HE2 LYS 46 -7.735 1.039 8.762 354 2HE LYS 46 HE1 LYS 46 -7.038 0.510 10.288 355 1HZ LYS 46 HZ3 LYS 46 -5.902 -0.988 8.210 356 2HZ LYS 46 HZ2 LYS 46 -5.807 0.657 7.797 357 3HZ LYS 46 HZ1 LYS 46 -5.145 0.109 9.262 358 H HIS 47 HN HIS 47 -9.321 -3.629 4.106 359 HA HIS 47 HA HIS 47 -12.125 -4.524 4.489 360 1HB HIS 47 HB2 HIS 47 -11.374 -2.534 2.994 361 2HB HIS 47 HB1 HIS 47 -10.895 -3.781 1.846 362 HD1 HIS 47 HD1 HIS 47 -13.908 -2.493 3.512 363 HD2 HIS 47 HD2 HIS 47 -12.983 -5.102 0.545 364 HE1 HIS 47 HE1 HIS 47 -16.033 -3.030 2.468 365 H LEU 48 HN LEU 48 -9.105 -5.520 3.007 366 HA LEU 48 HA LEU 48 -9.858 -7.618 1.361 367 1HB LEU 48 HB2 LEU 48 -7.545 -7.194 3.199 368 2HB LEU 48 HB1 LEU 48 -7.755 -8.799 2.507 369 HG LEU 48 HG LEU 48 -7.953 -6.391 0.715 370 1HD1 LEU 48 HD12 LEU 48 -5.474 -7.560 1.961 371 2HD1 LEU 48 HD11 LEU 48 -5.406 -6.936 0.316 372 3HD1 LEU 48 HD13 LEU 48 -5.861 -5.872 1.644 373 1HD2 LEU 48 HD23 LEU 48 -8.337 -9.010 0.241 374 2HD2 LEU 48 HD22 LEU 48 -7.627 -7.945 -0.968 375 3HD2 LEU 48 HD21 LEU 48 -6.590 -8.960 0.029 376 H ALA 49 HN ALA 49 -8.819 -8.348 4.668 377 HA ALA 49 HA ALA 49 -11.254 -9.951 5.126 378 1HB ALA 49 HB2 ALA 49 -8.482 -11.167 5.029 379 2HB ALA 49 HB1 ALA 49 -9.901 -11.986 5.674 380 3HB ALA 49 HB3 ALA 49 -9.834 -11.550 3.969 381 H LYS 50 HN LYS 50 -8.130 -10.399 6.656 382 HA LYS 50 HA LYS 50 -9.301 -9.364 9.194 383 1HB LYS 50 HB2 LYS 50 -6.757 -10.958 8.840 384 2HB LYS 50 HB1 LYS 50 -7.641 -10.677 10.336 385 1HG LYS 50 HG2 LYS 50 -9.613 -11.870 9.304 386 2HG LYS 50 HG1 LYS 50 -8.583 -12.281 7.937 387 1HD LYS 50 HD2 LYS 50 -6.956 -13.162 9.836 388 2HD LYS 50 HD1 LYS 50 -8.443 -13.253 10.773 389 1HE LYS 50 HE2 LYS 50 -7.848 -14.621 8.135 390 2HE LYS 50 HE1 LYS 50 -8.167 -15.389 9.685 391 1HZ LYS 50 HZ2 LYS 50 -10.158 -13.632 8.395 392 2HZ LYS 50 HZ1 LYS 50 -10.052 -15.285 8.017 393 3HZ LYS 50 HZ3 LYS 50 -10.398 -14.796 9.607 394 H ALA 51 HN ALA 51 -6.211 -9.415 9.884 395 HA ALA 51 HA ALA 51 -5.780 -6.684 10.158 396 1HB ALA 51 HB3 ALA 51 -3.912 -8.997 9.766 397 2HB ALA 51 HB2 ALA 51 -3.258 -7.362 9.810 398 3HB ALA 51 HB1 ALA 51 -4.151 -7.992 11.192 Raw file had 398 H/Q atoms Start of MODEL 22 1 OH TYR 1 OH TYR 1 16.900 12.553 -4.988 2 1H TYR 1 HT3 TYR 1 14.760 14.092 -11.557 3 2H TYR 1 HT2 TYR 1 13.499 14.325 -10.444 4 3H TYR 1 HT1 TYR 1 15.068 13.983 -9.891 5 HA TYR 1 HA TYR 1 14.990 11.784 -10.785 6 1HB TYR 1 HB2 TYR 1 12.480 12.498 -9.240 7 2HB TYR 1 HB1 TYR 1 13.077 10.856 -9.473 8 HD1 TYR 1 HD2 TYR 1 14.182 14.201 -8.210 9 HD2 TYR 1 HD1 TYR 1 14.651 9.981 -7.957 10 HE1 TYR 1 HE2 TYR 1 15.705 14.484 -6.310 11 HE2 TYR 1 HE1 TYR 1 16.174 10.264 -6.057 12 HH TYR 1 HH TYR 1 17.533 11.830 -5.005 13 H ALA 2 HN ALA 2 14.237 13.249 -13.031 14 HA ALA 2 HA ALA 2 11.596 12.459 -13.947 15 1HB ALA 2 HB2 ALA 2 14.027 13.592 -15.338 16 2HB ALA 2 HB1 ALA 2 12.551 13.183 -16.209 17 3HB ALA 2 HB3 ALA 2 12.518 14.414 -14.950 18 H SER 3 HN SER 3 14.101 10.582 -13.237 19 HA SER 3 HA SER 3 13.965 8.867 -15.656 20 1HB SER 3 HB2 SER 3 15.588 8.068 -13.278 21 2HB SER 3 HB1 SER 3 16.002 8.001 -15.002 22 HG SER 3 HG1 SER 3 16.974 9.829 -14.613 23 H LEU 4 HN LEU 4 14.121 6.385 -14.885 24 HA LEU 4 HA LEU 4 11.522 5.875 -13.621 25 1HB LEU 4 HB2 LEU 4 13.584 4.211 -15.024 26 2HB LEU 4 HB1 LEU 4 12.368 3.416 -14.031 27 HG LEU 4 HG LEU 4 11.438 5.519 -15.947 28 1HD1 LEU 4 HD12 LEU 4 12.458 2.769 -16.694 29 2HD1 LEU 4 HD11 LEU 4 11.251 3.604 -17.667 30 3HD1 LEU 4 HD13 LEU 4 12.848 4.313 -17.447 31 1HD2 LEU 4 HD22 LEU 4 9.910 4.331 -14.365 32 2HD2 LEU 4 HD21 LEU 4 9.490 4.027 -16.048 33 3HD2 LEU 4 HD23 LEU 4 10.353 2.803 -15.121 34 H GLU 5 HN GLU 5 14.727 6.164 -12.592 35 HA GLU 5 HA GLU 5 14.620 4.243 -10.406 36 1HB GLU 5 HB2 GLU 5 16.712 5.244 -11.561 37 2HB GLU 5 HB1 GLU 5 16.450 6.633 -10.511 38 1HG GLU 5 HG2 GLU 5 16.208 4.609 -8.703 39 2HG GLU 5 HG1 GLU 5 17.363 3.893 -9.823 40 H GLU 6 HN GLU 6 12.337 5.900 -10.424 41 HA GLU 6 HA GLU 6 12.751 7.840 -8.225 42 1HB GLU 6 HB2 GLU 6 11.340 8.543 -10.095 43 2HB GLU 6 HB1 GLU 6 10.289 7.153 -9.850 44 1HG GLU 6 HG2 GLU 6 9.235 8.117 -8.067 45 2HG GLU 6 HG1 GLU 6 10.735 8.781 -7.423 46 H GLN 7 HN GLN 7 12.991 6.722 -6.340 47 HA GLN 7 HA GLN 7 10.613 5.396 -5.267 48 1HB GLN 7 HB2 GLN 7 12.023 3.673 -6.643 49 2HB GLN 7 HB1 GLN 7 13.113 3.729 -5.262 50 1HG GLN 7 HG2 GLN 7 10.813 3.444 -3.915 51 2HG GLN 7 HG1 GLN 7 10.313 2.690 -5.427 52 1HE2 GLN 7 HE22 GLN 7 12.841 0.737 -2.942 53 2HE2 GLN 7 HE21 GLN 7 12.190 2.254 -2.546 54 H ASN 8 HN ASN 8 10.595 5.397 -3.043 55 HA ASN 8 HA ASN 8 13.098 6.097 -1.611 56 1HB ASN 8 HB2 ASN 8 10.593 7.664 -1.038 57 2HB ASN 8 HB1 ASN 8 12.260 8.066 -0.636 58 1HD2 ASN 8 HD22 ASN 8 13.004 8.979 -4.111 59 2HD2 ASN 8 HD21 ASN 8 13.685 8.038 -2.873 60 H ASN 9 HN ASN 9 9.594 5.669 -1.136 61 HA ASN 9 HA ASN 9 9.731 4.747 1.543 62 1HB ASN 9 HB2 ASN 9 7.520 3.608 0.975 63 2HB ASN 9 HB1 ASN 9 7.590 5.338 0.650 64 1HD2 ASN 9 HD22 ASN 9 6.920 2.782 -2.383 65 2HD2 ASN 9 HD21 ASN 9 6.935 2.293 -0.757 66 H ASP 10 HN ASP 10 9.440 2.555 2.351 67 HA ASP 10 HA ASP 10 10.434 0.415 0.530 68 1HB ASP 10 HB2 ASP 10 11.619 -0.078 3.041 69 2HB ASP 10 HB1 ASP 10 12.438 0.399 1.556 70 H ALA 11 HN ALA 11 8.102 1.412 2.582 71 HA ALA 11 HA ALA 11 7.650 -1.224 3.859 72 1HB ALA 11 HB1 ALA 11 7.318 0.805 5.218 73 2HB ALA 11 HB3 ALA 11 6.098 1.369 4.081 74 3HB ALA 11 HB2 ALA 11 5.807 -0.080 5.038 75 H LEU 12 HN LEU 12 7.197 -0.169 0.896 76 HA LEU 12 HA LEU 12 4.660 -1.699 0.556 77 1HB LEU 12 HB2 LEU 12 5.276 1.081 -0.414 78 2HB LEU 12 HB1 LEU 12 4.160 0.060 -1.311 79 HG LEU 12 HG LEU 12 3.789 0.256 1.652 80 1HD1 LEU 12 HD13 LEU 12 3.386 2.472 -0.334 81 2HD1 LEU 12 HD12 LEU 12 2.215 2.277 0.966 82 3HD1 LEU 12 HD11 LEU 12 3.910 2.568 1.344 83 1HD2 LEU 12 HD23 LEU 12 2.388 -1.222 0.219 84 2HD2 LEU 12 HD22 LEU 12 1.427 0.046 0.973 85 3HD2 LEU 12 HD21 LEU 12 1.890 0.181 -0.720 86 H SER 13 HN SER 13 4.382 -1.635 -2.122 87 HA SER 13 HA SER 13 7.009 -2.329 -3.298 88 1HB SER 13 HB2 SER 13 6.607 -4.564 -3.238 89 2HB SER 13 HB1 SER 13 5.046 -4.261 -2.451 90 HG SER 13 HG1 SER 13 4.512 -5.083 -4.405 91 HA PRO 14 HA PRO 14 5.537 -0.498 -7.005 92 1HB PRO 14 HB2 PRO 14 6.007 -2.692 -8.795 93 2HB PRO 14 HB1 PRO 14 6.995 -1.249 -8.565 94 1HG PRO 14 HG2 PRO 14 7.545 -3.961 -7.655 95 2HG PRO 14 HG1 PRO 14 8.579 -2.539 -7.514 96 1HD PRO 14 HD1 PRO 14 7.153 -3.844 -5.405 97 2HD PRO 14 HD2 PRO 14 8.069 -2.331 -5.302 98 H ALA 15 HN ALA 15 4.411 -3.648 -6.113 99 HA ALA 15 HA ALA 15 2.212 -3.761 -8.006 100 1HB ALA 15 HB1 ALA 15 3.162 -5.795 -6.965 101 2HB ALA 15 HB3 ALA 15 2.596 -5.242 -5.392 102 3HB ALA 15 HB2 ALA 15 1.435 -5.657 -6.648 103 H ILE 16 HN ILE 16 2.775 -1.831 -5.371 104 HA ILE 16 HA ILE 16 0.450 -1.727 -3.855 105 HB ILE 16 HB ILE 16 2.430 -0.218 -3.582 106 1HG1 ILE 16 HG12 ILE 16 -0.268 1.170 -3.824 107 2HG1 ILE 16 HG11 ILE 16 0.286 0.256 -2.426 108 1HG2 ILE 16 HG22 ILE 16 2.085 0.354 -6.219 109 2HG2 ILE 16 HG21 ILE 16 1.269 1.736 -5.495 110 3HG2 ILE 16 HG23 ILE 16 2.956 1.407 -5.110 111 1HD1 ILE 16 HD1 ILE 16 2.383 2.004 -2.839 112 2HD1 ILE 16 HD3 ILE 16 0.989 2.988 -3.274 113 3HD1 ILE 16 HD2 ILE 16 1.083 2.253 -1.677 114 NH1 ARG 17 NH1 ARG 17 -0.282 4.743 -10.034 115 NH2 ARG 17 NH2 ARG 17 1.705 5.323 -11.000 116 H ARG 17 HN ARG 17 0.890 -0.792 -7.182 117 HA ARG 17 HA ARG 17 -1.722 0.525 -7.373 118 1HB ARG 17 HB2 ARG 17 0.310 -0.317 -9.453 119 2HB ARG 17 HB1 ARG 17 -1.192 0.510 -9.844 120 1HG ARG 17 HG2 ARG 17 -0.558 2.443 -8.551 121 2HG ARG 17 HG1 ARG 17 0.815 1.596 -7.849 122 1HD ARG 17 HD2 ARG 17 1.930 1.490 -10.008 123 2HD ARG 17 HD1 ARG 17 0.510 2.148 -10.820 124 HE ARG 17 HE ARG 17 2.325 3.688 -9.030 125 1HH1 ARG 17 HH11 ARG 17 -0.797 4.127 -9.438 126 2HH1 ARG 17 HH12 ARG 17 -0.744 5.512 -10.477 127 1HH2 ARG 17 HH21 ARG 17 2.680 5.142 -11.128 128 2HH2 ARG 17 HH22 ARG 17 1.277 6.101 -11.460 129 NH1 ARG 18 NH1 ARG 18 3.297 -5.310 -11.062 130 NH2 ARG 18 NH2 ARG 18 2.439 -7.423 -10.912 131 H ARG 18 HN ARG 18 -0.305 -2.410 -8.812 132 HA ARG 18 HA ARG 18 -2.856 -3.420 -9.712 133 1HB ARG 18 HB2 ARG 18 -0.236 -4.865 -9.234 134 2HB ARG 18 HB1 ARG 18 -1.613 -5.530 -10.105 135 1HG ARG 18 HG2 ARG 18 -1.175 -4.298 -11.973 136 2HG ARG 18 HG1 ARG 18 -0.782 -2.859 -11.040 137 1HD ARG 18 HD2 ARG 18 1.200 -3.779 -12.270 138 2HD ARG 18 HD1 ARG 18 1.441 -3.756 -10.523 139 HE ARG 18 HE ARG 18 0.354 -6.282 -11.527 140 1HH1 ARG 18 HH11 ARG 18 3.146 -4.334 -11.212 141 2HH1 ARG 18 HH12 ARG 18 4.219 -5.651 -10.880 142 1HH2 ARG 18 HH21 ARG 18 1.644 -8.029 -10.950 143 2HH2 ARG 18 HH22 ARG 18 3.347 -7.799 -10.727 144 H LEU 19 HN LEU 19 -1.592 -3.085 -6.673 145 HA LEU 19 HA LEU 19 -2.201 -5.486 -5.324 146 1HB LEU 19 HB2 LEU 19 -1.099 -3.411 -4.363 147 2HB LEU 19 HB1 LEU 19 -2.706 -2.714 -4.220 148 HG LEU 19 HG LEU 19 -3.171 -5.096 -3.040 149 1HD1 LEU 19 HD11 LEU 19 -0.748 -5.736 -3.418 150 2HD1 LEU 19 HD13 LEU 19 -0.300 -4.445 -2.308 151 3HD1 LEU 19 HD12 LEU 19 -1.259 -5.807 -1.735 152 1HD2 LEU 19 HD21 LEU 19 -1.897 -2.661 -1.749 153 2HD2 LEU 19 HD23 LEU 19 -3.618 -2.901 -2.034 154 3HD2 LEU 19 HD22 LEU 19 -2.766 -3.917 -0.874 155 H LEU 20 HN LEU 20 -4.293 -2.981 -6.547 156 HA LEU 20 HA LEU 20 -6.664 -3.879 -5.122 157 1HB LEU 20 HB2 LEU 20 -6.281 -2.099 -7.540 158 2HB LEU 20 HB1 LEU 20 -7.848 -2.410 -6.801 159 HG LEU 20 HG LEU 20 -5.674 -1.591 -4.945 160 1HD1 LEU 20 HD12 LEU 20 -6.985 0.339 -6.894 161 2HD1 LEU 20 HD11 LEU 20 -5.979 0.803 -5.526 162 3HD1 LEU 20 HD13 LEU 20 -5.277 -0.090 -6.870 163 1HD2 LEU 20 HD22 LEU 20 -8.116 -2.047 -4.368 164 2HD2 LEU 20 HD21 LEU 20 -7.505 -0.482 -3.840 165 3HD2 LEU 20 HD23 LEU 20 -8.517 -0.592 -5.276 166 H ALA 21 HN ALA 21 -5.406 -4.288 -8.407 167 HA ALA 21 HA ALA 21 -7.610 -6.074 -9.148 168 1HB ALA 21 HB3 ALA 21 -6.153 -4.470 -10.660 169 2HB ALA 21 HB2 ALA 21 -5.080 -5.865 -10.738 170 3HB ALA 21 HB1 ALA 21 -6.743 -6.000 -11.303 171 H GLU 22 HN GLU 22 -4.859 -6.419 -7.334 172 HA GLU 22 HA GLU 22 -4.130 -9.113 -8.244 173 1HB GLU 22 HB2 GLU 22 -2.463 -7.510 -7.280 174 2HB GLU 22 HB1 GLU 22 -3.282 -7.655 -5.729 175 1HG GLU 22 HG2 GLU 22 -2.073 -9.516 -5.304 176 2HG GLU 22 HG1 GLU 22 -2.851 -10.303 -6.675 177 H HIS 23 HN HIS 23 -5.754 -7.665 -5.448 178 HA HIS 23 HA HIS 23 -6.530 -10.381 -4.513 179 1HB HIS 23 HB2 HIS 23 -6.875 -7.679 -3.187 180 2HB HIS 23 HB1 HIS 23 -7.251 -9.234 -2.453 181 HD1 HIS 23 HD1 HIS 23 -4.893 -10.820 -2.907 182 HD2 HIS 23 HD2 HIS 23 -4.481 -6.846 -2.211 183 HE1 HIS 23 HE1 HIS 23 -2.604 -10.555 -2.146 184 H ASN 24 HN ASN 24 -7.670 -8.375 -6.714 185 HA ASN 24 HA ASN 24 -9.796 -8.017 -7.647 186 1HB ASN 24 HB2 ASN 24 -10.873 -10.118 -5.779 187 2HB ASN 24 HB1 ASN 24 -11.345 -9.772 -7.441 188 1HD2 ASN 24 HD22 ASN 24 -8.375 -12.405 -6.719 189 2HD2 ASN 24 HD21 ASN 24 -9.295 -11.710 -5.472 190 H LEU 25 HN LEU 25 -9.386 -6.038 -6.117 191 HA LEU 25 HA LEU 25 -11.858 -5.739 -4.477 192 1HB LEU 25 HB2 LEU 25 -9.025 -5.374 -3.606 193 2HB LEU 25 HB1 LEU 25 -10.229 -4.249 -2.984 194 HG LEU 25 HG LEU 25 -10.850 -7.186 -2.934 195 1HD1 LEU 25 HD13 LEU 25 -8.798 -5.746 -1.286 196 2HD1 LEU 25 HD12 LEU 25 -9.816 -6.941 -0.489 197 3HD1 LEU 25 HD11 LEU 25 -8.802 -7.414 -1.848 198 1HD2 LEU 25 HD21 LEU 25 -12.385 -5.174 -2.267 199 2HD2 LEU 25 HD23 LEU 25 -12.302 -6.557 -1.181 200 3HD2 LEU 25 HD22 LEU 25 -11.385 -5.099 -0.820 201 H ASP 26 HN ASP 26 -12.907 -4.325 -5.773 202 HA ASP 26 HA ASP 26 -11.585 -2.226 -7.251 203 1HB ASP 26 HB2 ASP 26 -14.365 -3.107 -6.762 204 2HB ASP 26 HB1 ASP 26 -14.174 -1.393 -7.121 205 H ALA 27 HN ALA 27 -10.877 -0.326 -6.516 206 HA ALA 27 HA ALA 27 -11.249 0.453 -3.754 207 1HB ALA 27 HB3 ALA 27 -9.735 1.402 -6.079 208 2HB ALA 27 HB2 ALA 27 -10.307 2.706 -5.044 209 3HB ALA 27 HB1 ALA 27 -9.301 1.427 -4.373 210 H SER 28 HN SER 28 -12.961 1.053 -6.677 211 HA SER 28 HA SER 28 -14.173 3.539 -6.222 212 1HB SER 28 HB2 SER 28 -14.519 2.074 -8.254 213 2HB SER 28 HB1 SER 28 -15.647 1.108 -7.284 214 HG SER 28 HG1 SER 28 -17.011 2.629 -7.823 215 H ALA 29 HN ALA 29 -14.638 0.538 -4.561 216 HA ALA 29 HA ALA 29 -17.053 1.566 -3.180 217 1HB ALA 29 HB1 ALA 29 -16.294 -0.975 -3.995 218 2HB ALA 29 HB3 ALA 29 -16.003 -1.001 -2.258 219 3HB ALA 29 HB2 ALA 29 -17.603 -0.606 -2.876 220 H ILE 30 HN ILE 30 -13.698 0.699 -2.559 221 HA ILE 30 HA ILE 30 -13.881 1.075 0.311 222 HB ILE 30 HB ILE 30 -11.389 1.246 -1.404 223 1HG1 ILE 30 HG12 ILE 30 -12.535 -0.800 -2.019 224 2HG1 ILE 30 HG11 ILE 30 -11.199 -1.234 -0.967 225 1HG2 ILE 30 HG21 ILE 30 -11.954 0.985 1.518 226 2HG2 ILE 30 HG23 ILE 30 -10.637 0.008 0.889 227 3HG2 ILE 30 HG22 ILE 30 -10.603 1.753 0.698 228 1HD1 ILE 30 HD2 ILE 30 -12.955 -1.058 0.959 229 2HD1 ILE 30 HD1 ILE 30 -14.150 -1.154 -0.330 230 3HD1 ILE 30 HD3 ILE 30 -13.009 -2.470 -0.088 231 H LYS 31 HN LYS 31 -12.661 2.782 1.469 232 HA LYS 31 HA LYS 31 -13.140 5.409 0.160 233 1HB LYS 31 HB2 LYS 31 -13.423 4.383 2.843 234 2HB LYS 31 HB1 LYS 31 -12.339 5.766 2.855 235 1HG LYS 31 HG2 LYS 31 -14.588 6.612 3.128 236 2HG LYS 31 HG1 LYS 31 -14.075 7.032 1.501 237 1HD LYS 31 HD2 LYS 31 -15.171 4.545 1.090 238 2HD LYS 31 HD1 LYS 31 -16.184 5.151 2.394 239 1HE LYS 31 HE2 LYS 31 -17.267 5.933 0.444 240 2HE LYS 31 HE1 LYS 31 -16.344 7.326 0.988 241 1HZ LYS 31 HZ3 LYS 31 -15.004 5.491 -0.829 242 2HZ LYS 31 HZ2 LYS 31 -16.255 6.435 -1.482 243 3HZ LYS 31 HZ1 LYS 31 -14.925 7.184 -0.737 244 H GLY 32 HN GLY 32 -11.444 6.406 -0.735 245 1HA GLY 32 HA2 GLY 32 -8.709 5.627 0.109 246 2HA GLY 32 HA1 GLY 32 -9.111 6.542 -1.341 247 H THR 33 HN THR 33 -9.339 6.831 2.203 248 HA THR 33 HA THR 33 -9.607 9.621 2.377 249 HB THR 33 HB THR 33 -8.409 9.346 4.639 250 HG1 THR 33 HG1 THR 33 -7.249 7.579 4.749 251 1HG2 THR 33 HG21 THR 33 -10.882 8.171 3.747 252 2HG2 THR 33 HG23 THR 33 -10.091 7.029 4.829 253 3HG2 THR 33 HG22 THR 33 -10.453 8.661 5.384 254 H GLY 34 HN GLY 34 -6.518 8.298 3.389 255 1HA GLY 34 HA2 GLY 34 -4.328 9.020 2.953 256 2HA GLY 34 HA1 GLY 34 -4.890 9.379 1.322 257 H VAL 35 HN VAL 35 -3.022 11.013 2.453 258 HA VAL 35 HA VAL 35 -4.347 13.320 3.697 259 HB VAL 35 HB VAL 35 -1.532 13.250 2.611 260 1HG1 VAL 35 HG12 VAL 35 -2.708 15.375 3.507 261 2HG1 VAL 35 HG11 VAL 35 -2.612 14.607 5.089 262 3HG1 VAL 35 HG13 VAL 35 -1.138 14.976 4.199 263 1HG2 VAL 35 HG21 VAL 35 -2.646 12.102 5.188 264 2HG2 VAL 35 HG23 VAL 35 -1.691 11.266 3.966 265 3HG2 VAL 35 HG22 VAL 35 -0.942 12.497 4.979 266 H GLY 36 HN GLY 36 -5.860 13.653 1.900 267 1HA GLY 36 HA2 GLY 36 -5.948 15.750 0.410 268 2HA GLY 36 HA1 GLY 36 -4.596 15.017 -0.449 269 H GLY 37 HN GLY 37 -5.607 12.317 -0.242 270 1HA GLY 37 HA2 GLY 37 -8.046 11.546 -0.986 271 2HA GLY 37 HA1 GLY 37 -7.625 12.493 -2.410 272 NH1 ARG 38 NH1 ARG 38 0.322 10.416 -4.587 273 NH2 ARG 38 NH2 ARG 38 1.857 9.667 -3.069 274 H ARG 38 HN ARG 38 -4.738 11.482 -1.615 275 HA ARG 38 HA ARG 38 -4.492 9.535 -3.657 276 1HB ARG 38 HB2 ARG 38 -2.767 9.912 -1.194 277 2HB ARG 38 HB1 ARG 38 -2.302 9.010 -2.632 278 1HG ARG 38 HG2 ARG 38 -2.401 10.994 -4.005 279 2HG ARG 38 HG1 ARG 38 -3.147 11.921 -2.707 280 1HD ARG 38 HD2 ARG 38 -0.617 12.264 -3.049 281 2HD ARG 38 HD1 ARG 38 -1.139 11.902 -1.405 282 HE ARG 38 HE ARG 38 -0.273 9.641 -1.683 283 1HH1 ARG 38 HH11 ARG 38 -0.595 10.767 -4.776 284 2HH1 ARG 38 HH12 ARG 38 0.972 10.289 -5.337 285 1HH2 ARG 38 HH21 ARG 38 2.090 9.455 -2.121 286 2HH2 ARG 38 HH22 ARG 38 2.533 9.526 -3.794 287 H LEU 39 HN LEU 39 -4.708 7.354 -3.712 288 HA LEU 39 HA LEU 39 -6.117 6.092 -1.477 289 1HB LEU 39 HB2 LEU 39 -6.882 5.521 -3.684 290 2HB LEU 39 HB1 LEU 39 -5.256 5.112 -4.209 291 HG LEU 39 HG LEU 39 -5.203 3.153 -2.793 292 1HD1 LEU 39 HD13 LEU 39 -7.706 4.374 -1.614 293 2HD1 LEU 39 HD12 LEU 39 -7.359 2.657 -1.434 294 3HD1 LEU 39 HD11 LEU 39 -6.248 3.853 -0.776 295 1HD2 LEU 39 HD23 LEU 39 -6.510 3.015 -4.939 296 2HD2 LEU 39 HD22 LEU 39 -7.044 1.862 -3.720 297 3HD2 LEU 39 HD21 LEU 39 -7.975 3.328 -4.014 298 H THR 40 HN THR 40 -4.967 5.406 0.216 299 HA THR 40 HA THR 40 -2.205 4.388 -0.216 300 HB THR 40 HB THR 40 -2.000 4.604 2.271 301 HG1 THR 40 HG1 THR 40 -4.733 4.832 1.819 302 1HG2 THR 40 HG22 THR 40 -2.794 6.838 0.506 303 2HG2 THR 40 HG21 THR 40 -3.138 7.136 2.208 304 3HG2 THR 40 HG23 THR 40 -1.494 6.772 1.692 305 NH1 ARG 41 NH1 ARG 41 0.818 -4.450 2.935 306 NH2 ARG 41 NH2 ARG 41 0.187 -3.921 5.067 307 H ARG 41 HN ARG 41 -1.756 2.602 1.645 308 HA ARG 41 HA ARG 41 -3.486 0.345 0.861 309 1HB ARG 41 HB2 ARG 41 -0.906 0.309 0.988 310 2HB ARG 41 HB1 ARG 41 -1.128 0.191 2.730 311 1HG ARG 41 HG2 ARG 41 -2.680 -1.778 2.289 312 2HG ARG 41 HG1 ARG 41 -2.146 -1.727 0.613 313 1HD ARG 41 HD2 ARG 41 -0.396 -3.023 1.244 314 2HD ARG 41 HD1 ARG 41 0.227 -1.622 2.111 315 HE ARG 41 HE ARG 41 -1.684 -2.843 3.799 316 1HH1 ARG 41 HH11 ARG 41 0.694 -4.329 1.951 317 2HH1 ARG 41 HH12 ARG 41 1.522 -5.073 3.277 318 1HH2 ARG 41 HH21 ARG 41 -0.411 -3.404 5.679 319 2HH2 ARG 41 HH22 ARG 41 0.880 -4.534 5.446 320 H GLU 42 HN GLU 42 -3.059 2.476 3.511 321 HA GLU 42 HA GLU 42 -4.174 0.713 5.545 322 1HB GLU 42 HB2 GLU 42 -2.706 2.921 5.749 323 2HB GLU 42 HB1 GLU 42 -4.289 3.687 5.810 324 1HG GLU 42 HG2 GLU 42 -4.919 2.029 7.626 325 2HG GLU 42 HG1 GLU 42 -3.233 1.515 7.649 326 H ASP 43 HN ASP 43 -5.698 1.082 3.044 327 HA ASP 43 HA ASP 43 -8.262 2.024 4.267 328 1HB ASP 43 HB2 ASP 43 -7.186 2.565 1.494 329 2HB ASP 43 HB1 ASP 43 -8.883 2.780 1.917 330 H VAL 44 HN VAL 44 -6.614 -0.137 2.063 331 HA VAL 44 HA VAL 44 -9.131 -1.645 1.588 332 HB VAL 44 HB VAL 44 -6.454 -2.416 0.462 333 1HG1 VAL 44 HG13 VAL 44 -8.871 -3.566 0.232 334 2HG1 VAL 44 HG12 VAL 44 -9.038 -2.361 -1.041 335 3HG1 VAL 44 HG11 VAL 44 -7.731 -3.539 -1.110 336 1HG2 VAL 44 HG22 VAL 44 -8.149 -0.024 -0.224 337 2HG2 VAL 44 HG21 VAL 44 -6.394 -0.151 -0.145 338 3HG2 VAL 44 HG23 VAL 44 -7.267 -0.859 -1.500 339 H GLU 45 HN GLU 45 -6.478 -1.626 3.667 340 HA GLU 45 HA GLU 45 -6.069 -4.442 4.053 341 1HB GLU 45 HB2 GLU 45 -4.460 -2.808 4.884 342 2HB GLU 45 HB1 GLU 45 -5.674 -2.119 5.956 343 1HG GLU 45 HG2 GLU 45 -5.357 -5.035 6.249 344 2HG GLU 45 HG1 GLU 45 -3.911 -4.119 6.666 345 H LYS 46 HN LYS 46 -8.095 -2.089 5.785 346 HA LYS 46 HA LYS 46 -9.254 -4.100 7.527 347 1HB LYS 46 HB2 LYS 46 -11.025 -2.152 7.780 348 2HB LYS 46 HB1 LYS 46 -9.419 -1.991 8.477 349 1HG LYS 46 HG2 LYS 46 -9.797 -1.131 5.631 350 2HG LYS 46 HG1 LYS 46 -10.452 -0.093 6.890 351 1HD LYS 46 HD2 LYS 46 -7.654 -1.107 7.243 352 2HD LYS 46 HD1 LYS 46 -7.923 0.161 6.055 353 1HE LYS 46 HE2 LYS 46 -7.420 0.835 8.540 354 2HE LYS 46 HE1 LYS 46 -8.681 1.691 7.661 355 1HZ LYS 46 HZ2 LYS 46 -10.125 -0.253 8.656 356 2HZ LYS 46 HZ1 LYS 46 -8.910 -0.232 9.840 357 3HZ LYS 46 HZ3 LYS 46 -9.815 1.170 9.527 358 H HIS 47 HN HIS 47 -9.430 -4.081 4.404 359 HA HIS 47 HA HIS 47 -12.326 -4.835 4.312 360 1HB HIS 47 HB2 HIS 47 -11.424 -2.665 3.050 361 2HB HIS 47 HB1 HIS 47 -10.961 -3.862 1.843 362 HD1 HIS 47 HD1 HIS 47 -13.855 -2.170 3.124 363 HD2 HIS 47 HD2 HIS 47 -13.179 -5.462 0.852 364 HE1 HIS 47 HE1 HIS 47 -16.000 -2.675 2.108 365 H LEU 48 HN LEU 48 -9.085 -5.699 3.742 366 HA LEU 48 HA LEU 48 -9.568 -7.723 1.713 367 1HB LEU 48 HB2 LEU 48 -7.281 -6.929 3.466 368 2HB LEU 48 HB1 LEU 48 -7.251 -8.538 2.755 369 HG LEU 48 HG LEU 48 -7.939 -6.219 0.980 370 1HD1 LEU 48 HD12 LEU 48 -5.276 -6.778 2.247 371 2HD1 LEU 48 HD11 LEU 48 -5.313 -6.263 0.564 372 3HD1 LEU 48 HD13 LEU 48 -6.001 -5.232 1.814 373 1HD2 LEU 48 HD22 LEU 48 -8.014 -8.575 0.175 374 2HD2 LEU 48 HD21 LEU 48 -6.781 -7.645 -0.669 375 3HD2 LEU 48 HD23 LEU 48 -6.319 -8.765 0.608 376 H ALA 49 HN ALA 49 -9.139 -10.064 2.151 377 HA ALA 49 HA ALA 49 -9.385 -11.149 4.795 378 1HB ALA 49 HB3 ALA 49 -11.904 -10.630 3.267 379 2HB ALA 49 HB2 ALA 49 -11.796 -12.092 4.243 380 3HB ALA 49 HB1 ALA 49 -11.605 -10.513 4.998 381 H LYS 50 HN LYS 50 -9.093 -13.353 4.790 382 HA LYS 50 HA LYS 50 -8.139 -14.546 2.342 383 1HB LYS 50 HB2 LYS 50 -8.859 -15.933 4.938 384 2HB LYS 50 HB1 LYS 50 -7.810 -16.556 3.672 385 1HG LYS 50 HG2 LYS 50 -6.108 -15.614 4.853 386 2HG LYS 50 HG1 LYS 50 -6.675 -14.091 4.181 387 1HD LYS 50 HD2 LYS 50 -6.656 -13.623 6.478 388 2HD LYS 50 HD1 LYS 50 -8.328 -14.105 6.235 389 1HE LYS 50 HE2 LYS 50 -7.374 -15.255 8.198 390 2HE LYS 50 HE1 LYS 50 -7.749 -16.419 6.934 391 1HZ LYS 50 HZ2 LYS 50 -5.087 -15.305 6.807 392 2HZ LYS 50 HZ1 LYS 50 -5.395 -16.254 8.182 393 3HZ LYS 50 HZ3 LYS 50 -5.607 -16.912 6.631 394 H ALA 51 HN ALA 51 -9.003 -16.793 1.691 395 HA ALA 51 HA ALA 51 -11.914 -16.476 1.218 396 1HB ALA 51 HB3 ALA 51 -9.853 -18.316 -0.022 397 2HB ALA 51 HB2 ALA 51 -11.557 -18.296 -0.466 398 3HB ALA 51 HB1 ALA 51 -10.555 -16.879 -0.756 Raw file had 398 H/Q atoms Start of MODEL 23 1 OH TYR 1 OH TYR 1 26.992 11.464 3.042 2 1H TYR 1 HT2 TYR 1 25.419 6.899 7.202 3 2H TYR 1 HT1 TYR 1 25.435 8.487 6.600 4 3H TYR 1 HT3 TYR 1 26.872 7.584 6.652 5 HA TYR 1 HA TYR 1 26.902 7.606 9.020 6 1HB TYR 1 HB2 TYR 1 26.360 10.373 9.044 7 2HB TYR 1 HB1 TYR 1 27.927 9.602 8.811 8 HD1 TYR 1 HD2 TYR 1 25.003 11.049 7.088 9 HD2 TYR 1 HD1 TYR 1 28.871 9.357 6.580 10 HE1 TYR 1 HE2 TYR 1 25.036 11.822 4.761 11 HE2 TYR 1 HE1 TYR 1 28.906 10.131 4.254 12 HH TYR 1 HH TYR 1 26.217 11.109 2.600 13 H ALA 2 HN ALA 2 23.912 7.752 7.709 14 HA ALA 2 HA ALA 2 22.638 7.827 10.346 15 1HB ALA 2 HB3 ALA 2 22.881 10.257 9.157 16 2HB ALA 2 HB2 ALA 2 21.346 9.725 8.476 17 3HB ALA 2 HB1 ALA 2 21.546 9.829 10.222 18 H SER 3 HN SER 3 20.007 8.287 9.393 19 HA SER 3 HA SER 3 19.591 5.725 7.958 20 1HB SER 3 HB2 SER 3 18.331 6.543 10.136 21 2HB SER 3 HB1 SER 3 17.316 7.405 8.963 22 HG SER 3 HG1 SER 3 16.442 5.458 8.839 23 H LEU 4 HN LEU 4 17.707 5.739 6.365 24 HA LEU 4 HA LEU 4 18.197 7.937 4.440 25 1HB LEU 4 HB2 LEU 4 17.058 5.171 4.265 26 2HB LEU 4 HB1 LEU 4 16.643 6.345 3.021 27 HG LEU 4 HG LEU 4 19.522 6.104 3.803 28 1HD1 LEU 4 HD11 LEU 4 17.901 4.032 2.337 29 2HD1 LEU 4 HD13 LEU 4 19.582 4.302 1.891 30 3HD1 LEU 4 HD12 LEU 4 19.177 3.797 3.528 31 1HD2 LEU 4 HD22 LEU 4 18.683 7.781 2.148 32 2HD2 LEU 4 HD21 LEU 4 19.822 6.647 1.429 33 3HD2 LEU 4 HD23 LEU 4 18.095 6.458 1.144 34 H GLU 5 HN GLU 5 15.950 7.068 6.795 35 HA GLU 5 HA GLU 5 14.090 9.154 5.809 36 1HB GLU 5 HB2 GLU 5 13.284 6.926 4.953 37 2HB GLU 5 HB1 GLU 5 13.103 6.411 6.626 38 1HG GLU 5 HG2 GLU 5 11.848 8.931 6.491 39 2HG GLU 5 HG1 GLU 5 11.339 8.082 5.033 40 H GLU 6 HN GLU 6 13.548 10.450 7.448 41 HA GLU 6 HA GLU 6 13.214 9.336 10.165 42 1HB GLU 6 HB2 GLU 6 14.694 11.369 10.957 43 2HB GLU 6 HB1 GLU 6 15.458 9.860 10.471 44 1HG GLU 6 HG2 GLU 6 16.148 10.722 8.402 45 2HG GLU 6 HG1 GLU 6 14.906 11.971 8.398 46 H GLN 7 HN GLN 7 12.943 11.984 7.907 47 HA GLN 7 HA GLN 7 11.508 13.784 9.637 48 1HB GLN 7 HB2 GLN 7 11.857 13.524 6.667 49 2HB GLN 7 HB1 GLN 7 10.667 14.653 7.307 50 1HG GLN 7 HG2 GLN 7 13.495 14.625 8.369 51 2HG GLN 7 HG1 GLN 7 13.085 15.534 6.916 52 1HE2 GLN 7 HE22 GLN 7 11.205 18.004 8.660 53 2HE2 GLN 7 HE21 GLN 7 11.506 17.307 7.143 54 H ASN 8 HN ASN 8 9.184 14.473 8.563 55 HA ASN 8 HA ASN 8 7.368 12.449 9.452 56 1HB ASN 8 HB2 ASN 8 5.725 14.004 8.034 57 2HB ASN 8 HB1 ASN 8 6.396 14.542 9.572 58 1HD2 ASN 8 HD22 ASN 8 8.424 15.919 6.270 59 2HD2 ASN 8 HD21 ASN 8 8.008 14.276 6.369 60 H ASN 9 HN ASN 9 9.202 12.473 6.732 61 HA ASN 9 HA ASN 9 7.585 11.777 4.571 62 1HB ASN 9 HB2 ASN 9 10.293 11.656 5.118 63 2HB ASN 9 HB1 ASN 9 9.872 9.965 4.856 64 1HD2 ASN 9 HD22 ASN 9 10.294 12.286 1.672 65 2HD2 ASN 9 HD21 ASN 9 10.945 12.609 3.205 66 H ASP 10 HN ASP 10 7.465 9.426 3.670 67 HA ASP 10 HA ASP 10 6.897 7.422 5.765 68 1HB ASP 10 HB2 ASP 10 4.821 8.971 5.148 69 2HB ASP 10 HB1 ASP 10 4.711 7.870 3.777 70 H ALA 11 HN ALA 11 5.720 5.474 4.393 71 HA ALA 11 HA ALA 11 7.174 5.139 1.822 72 1HB ALA 11 HB3 ALA 11 7.439 3.363 4.249 73 2HB ALA 11 HB2 ALA 11 7.815 2.790 2.627 74 3HB ALA 11 HB1 ALA 11 8.724 4.129 3.320 75 H LEU 12 HN LEU 12 5.711 4.517 0.371 76 HA LEU 12 HA LEU 12 3.243 3.160 1.293 77 1HB LEU 12 HB2 LEU 12 4.033 4.385 -1.359 78 2HB LEU 12 HB1 LEU 12 2.498 3.568 -1.081 79 HG LEU 12 HG LEU 12 3.284 5.662 0.894 80 1HD1 LEU 12 HD11 LEU 12 2.290 6.283 -1.912 81 2HD1 LEU 12 HD13 LEU 12 2.400 7.447 -0.595 82 3HD1 LEU 12 HD12 LEU 12 3.863 6.726 -1.257 83 1HD2 LEU 12 HD21 LEU 12 1.168 4.341 1.033 84 2HD2 LEU 12 HD23 LEU 12 0.859 6.064 0.847 85 3HD2 LEU 12 HD22 LEU 12 0.687 4.986 -0.534 86 H SER 13 HN SER 13 2.405 1.541 -0.497 87 HA SER 13 HA SER 13 4.514 -0.522 -0.733 88 1HB SER 13 HB2 SER 13 1.508 -0.736 -1.004 89 2HB SER 13 HB1 SER 13 2.642 -2.100 -1.038 90 HG SER 13 HG1 SER 13 1.698 -1.404 1.090 91 HA PRO 14 HA PRO 14 4.508 0.822 -5.112 92 1HB PRO 14 HB2 PRO 14 6.412 -1.260 -5.723 93 2HB PRO 14 HB1 PRO 14 6.667 0.486 -5.700 94 1HG PRO 14 HG2 PRO 14 7.635 -1.424 -3.785 95 2HG PRO 14 HG1 PRO 14 7.780 0.332 -3.697 96 1HD PRO 14 HD1 PRO 14 6.054 -1.418 -2.143 97 2HD PRO 14 HD2 PRO 14 6.290 0.333 -1.961 98 H ALA 15 HN ALA 15 3.686 -2.095 -3.636 99 HA ALA 15 HA ALA 15 2.765 -3.337 -6.181 100 1HB ALA 15 HB3 ALA 15 4.050 -4.627 -4.349 101 2HB ALA 15 HB2 ALA 15 2.548 -4.563 -3.435 102 3HB ALA 15 HB1 ALA 15 2.594 -5.378 -4.995 103 H ILE 16 HN ILE 16 1.587 -0.997 -4.544 104 HA ILE 16 HA ILE 16 -0.992 -1.973 -3.624 105 HB ILE 16 HB ILE 16 0.202 0.156 -2.857 106 1HG1 ILE 16 HG12 ILE 16 -2.681 0.296 -3.801 107 2HG1 ILE 16 HG11 ILE 16 -2.129 -0.335 -2.254 108 1HG2 ILE 16 HG22 ILE 16 0.452 0.791 -5.415 109 2HG2 ILE 16 HG21 ILE 16 -1.153 1.477 -5.184 110 3HG2 ILE 16 HG23 ILE 16 0.199 2.052 -4.212 111 1HD1 ILE 16 HD2 ILE 16 -0.963 2.086 -2.137 112 2HD1 ILE 16 HD1 ILE 16 -2.316 2.494 -3.189 113 3HD1 ILE 16 HD3 ILE 16 -2.616 1.822 -1.588 114 NH1 ARG 17 NH2 ARG 17 -3.665 3.233 -10.626 115 NH2 ARG 17 NH1 ARG 17 -2.152 4.852 -11.184 116 H ARG 17 HN ARG 17 0.318 -0.921 -6.647 117 HA ARG 17 HA ARG 17 -2.220 -0.302 -7.909 118 1HB ARG 17 HB2 ARG 17 0.586 -0.758 -8.869 119 2HB ARG 17 HB1 ARG 17 -0.723 -0.701 -10.037 120 1HG ARG 17 HG2 ARG 17 -0.244 1.458 -7.948 121 2HG ARG 17 HG1 ARG 17 0.405 1.539 -9.580 122 1HD ARG 17 HD2 ARG 17 -2.291 0.966 -10.014 123 2HD ARG 17 HD1 ARG 17 -2.328 2.068 -8.640 124 HE ARG 17 HE ARG 17 -0.554 3.023 -10.725 125 1HH1 ARG 17 HH21 ARG 17 -3.847 2.313 -10.280 126 2HH1 ARG 17 HH22 ARG 17 -4.426 3.826 -10.888 127 1HH2 ARG 17 HH11 ARG 17 -1.199 5.145 -11.255 128 2HH2 ARG 17 HH12 ARG 17 -2.887 5.474 -11.455 129 NH1 ARG 18 NH2 ARG 18 2.908 -6.742 -12.253 130 NH2 ARG 18 NH1 ARG 18 2.230 -8.099 -10.546 131 H ARG 18 HN ARG 18 0.061 -2.954 -8.573 132 HA ARG 18 HA ARG 18 -1.815 -4.555 -9.998 133 1HB ARG 18 HB2 ARG 18 0.647 -5.376 -8.437 134 2HB ARG 18 HB1 ARG 18 -0.218 -6.422 -9.558 135 1HG ARG 18 HG2 ARG 18 0.587 -3.722 -10.552 136 2HG ARG 18 HG1 ARG 18 1.864 -4.914 -10.344 137 1HD ARG 18 HD2 ARG 18 -0.689 -5.361 -11.931 138 2HD ARG 18 HD1 ARG 18 0.889 -5.010 -12.632 139 HE ARG 18 HE ARG 18 0.039 -7.592 -11.836 140 1HH1 ARG 18 HH21 ARG 18 2.673 -6.096 -12.979 141 2HH1 ARG 18 HH22 ARG 18 3.864 -6.995 -12.100 142 1HH2 ARG 18 HH11 ARG 18 1.485 -8.471 -9.992 143 2HH2 ARG 18 HH12 ARG 18 3.174 -8.375 -10.365 144 H LEU 19 HN LEU 19 -1.853 -3.703 -6.802 145 HA LEU 19 HA LEU 19 -2.603 -6.123 -5.488 146 1HB LEU 19 HB2 LEU 19 -2.012 -3.951 -4.355 147 2HB LEU 19 HB1 LEU 19 -3.579 -3.328 -4.849 148 HG LEU 19 HG LEU 19 -4.680 -5.232 -3.640 149 1HD1 LEU 19 HD11 LEU 19 -1.806 -5.926 -3.166 150 2HD1 LEU 19 HD13 LEU 19 -2.929 -6.197 -1.839 151 3HD1 LEU 19 HD12 LEU 19 -3.193 -6.987 -3.389 152 1HD2 LEU 19 HD22 LEU 19 -4.345 -3.011 -2.564 153 2HD2 LEU 19 HD21 LEU 19 -4.286 -4.321 -1.389 154 3HD2 LEU 19 HD23 LEU 19 -2.794 -3.564 -1.939 155 H LEU 20 HN LEU 20 -4.375 -3.897 -7.503 156 HA LEU 20 HA LEU 20 -7.014 -4.838 -6.804 157 1HB LEU 20 HB2 LEU 20 -6.015 -3.473 -9.317 158 2HB LEU 20 HB1 LEU 20 -7.710 -3.702 -8.904 159 HG LEU 20 HG LEU 20 -5.959 -2.434 -6.840 160 1HD1 LEU 20 HD13 LEU 20 -6.900 -1.082 -9.390 161 2HD1 LEU 20 HD12 LEU 20 -6.400 -0.198 -7.950 162 3HD1 LEU 20 HD11 LEU 20 -5.243 -1.212 -8.806 163 1HD2 LEU 20 HD21 LEU 20 -8.381 -2.919 -6.477 164 2HD2 LEU 20 HD23 LEU 20 -8.038 -1.193 -6.401 165 3HD2 LEU 20 HD22 LEU 20 -8.774 -1.882 -7.845 166 H ALA 21 HN ALA 21 -4.811 -5.581 -9.490 167 HA ALA 21 HA ALA 21 -6.568 -7.586 -10.629 168 1HB ALA 21 HB3 ALA 21 -4.511 -6.239 -11.654 169 2HB ALA 21 HB2 ALA 21 -3.623 -7.663 -11.118 170 3HB ALA 21 HB1 ALA 21 -4.952 -7.833 -12.262 171 H GLU 22 HN GLU 22 -4.941 -7.581 -7.792 172 HA GLU 22 HA GLU 22 -4.118 -10.432 -7.916 173 1HB GLU 22 HB2 GLU 22 -2.662 -8.645 -6.846 174 2HB GLU 22 HB1 GLU 22 -3.870 -8.540 -5.570 175 1HG GLU 22 HG2 GLU 22 -2.766 -10.253 -4.571 176 2HG GLU 22 HG1 GLU 22 -3.433 -11.283 -5.836 177 H HIS 23 HN HIS 23 -6.287 -8.287 -6.118 178 HA HIS 23 HA HIS 23 -7.736 -10.707 -5.108 179 1HB HIS 23 HB2 HIS 23 -7.845 -7.925 -3.933 180 2HB HIS 23 HB1 HIS 23 -8.407 -9.425 -3.198 181 HD1 HIS 23 HD1 HIS 23 -6.129 -11.178 -3.349 182 HD2 HIS 23 HD2 HIS 23 -5.516 -7.218 -2.713 183 HE1 HIS 23 HE1 HIS 23 -3.924 -11.042 -2.345 184 H ASN 24 HN ASN 24 -7.892 -8.305 -7.362 185 HA ASN 24 HA ASN 24 -9.650 -7.364 -8.613 186 1HB ASN 24 HB2 ASN 24 -10.107 -9.599 -9.291 187 2HB ASN 24 HB1 ASN 24 -10.791 -10.013 -7.722 188 1HD2 ASN 24 HD22 ASN 24 -13.167 -7.267 -9.557 189 2HD2 ASN 24 HD21 ASN 24 -11.563 -6.897 -9.143 190 H LEU 25 HN LEU 25 -9.849 -5.634 -7.014 191 HA LEU 25 HA LEU 25 -12.551 -5.676 -5.768 192 1HB LEU 25 HB2 LEU 25 -9.942 -5.309 -4.372 193 2HB LEU 25 HB1 LEU 25 -11.286 -4.297 -3.857 194 HG LEU 25 HG LEU 25 -11.720 -7.252 -4.220 195 1HD1 LEU 25 HD13 LEU 25 -10.501 -5.890 -1.794 196 2HD1 LEU 25 HD12 LEU 25 -11.117 -7.540 -1.808 197 3HD1 LEU 25 HD11 LEU 25 -9.727 -7.110 -2.799 198 1HD2 LEU 25 HD23 LEU 25 -13.421 -5.249 -3.632 199 2HD2 LEU 25 HD22 LEU 25 -13.620 -6.864 -2.962 200 3HD2 LEU 25 HD21 LEU 25 -12.851 -5.602 -2.005 201 H ASP 26 HN ASP 26 -13.550 -3.660 -5.666 202 HA ASP 26 HA ASP 26 -12.306 -1.601 -7.400 203 1HB ASP 26 HB2 ASP 26 -14.575 -0.573 -7.366 204 2HB ASP 26 HB1 ASP 26 -14.610 -2.247 -7.914 205 H ALA 27 HN ALA 27 -10.838 -0.542 -6.103 206 HA ALA 27 HA ALA 27 -11.165 0.173 -3.390 207 1HB ALA 27 HB1 ALA 27 -9.176 0.489 -5.207 208 2HB ALA 27 HB3 ALA 27 -9.764 2.145 -5.099 209 3HB ALA 27 HB2 ALA 27 -9.203 1.314 -3.652 210 H SER 28 HN SER 28 -12.935 1.223 -6.031 211 HA SER 28 HA SER 28 -13.431 3.961 -5.249 212 1HB SER 28 HB2 SER 28 -15.626 2.645 -6.693 213 2HB SER 28 HB1 SER 28 -14.608 4.008 -7.197 214 HG SER 28 HG1 SER 28 -14.119 2.186 -8.449 215 H ALA 29 HN ALA 29 -14.501 0.944 -4.067 216 HA ALA 29 HA ALA 29 -16.898 2.134 -2.778 217 1HB ALA 29 HB2 ALA 29 -16.118 -0.521 -3.630 218 2HB ALA 29 HB1 ALA 29 -16.604 -0.533 -1.937 219 3HB ALA 29 HB3 ALA 29 -17.711 0.070 -3.166 220 H ILE 30 HN ILE 30 -13.710 0.907 -2.048 221 HA ILE 30 HA ILE 30 -14.062 0.805 0.820 222 HB ILE 30 HB ILE 30 -11.476 1.189 -0.710 223 1HG1 ILE 30 HG12 ILE 30 -12.981 -0.829 -1.408 224 2HG1 ILE 30 HG11 ILE 30 -11.302 -1.148 -1.015 225 1HG2 ILE 30 HG23 ILE 30 -12.147 0.183 2.066 226 2HG2 ILE 30 HG22 ILE 30 -10.577 -0.074 1.311 227 3HG2 ILE 30 HG21 ILE 30 -11.143 1.560 1.630 228 1HD1 ILE 30 HD3 ILE 30 -13.524 -1.402 1.038 229 2HD1 ILE 30 HD2 ILE 30 -12.997 -2.741 0.035 230 3HD1 ILE 30 HD1 ILE 30 -11.876 -1.996 1.163 231 H LYS 31 HN LYS 31 -13.052 2.257 2.364 232 HA LYS 31 HA LYS 31 -13.661 5.023 1.783 233 1HB LYS 31 HB2 LYS 31 -12.145 3.827 4.117 234 2HB LYS 31 HB1 LYS 31 -12.812 5.455 4.053 235 1HG LYS 31 HG2 LYS 31 -15.078 4.339 3.573 236 2HG LYS 31 HG1 LYS 31 -14.316 2.828 4.057 237 1HD LYS 31 HD2 LYS 31 -13.685 3.882 6.232 238 2HD LYS 31 HD1 LYS 31 -14.539 5.342 5.747 239 1HE LYS 31 HE2 LYS 31 -15.729 2.583 6.159 240 2HE LYS 31 HE1 LYS 31 -16.043 4.023 7.119 241 1HZ LYS 31 HZ2 LYS 31 -16.691 3.744 4.239 242 2HZ LYS 31 HZ1 LYS 31 -17.803 3.538 5.506 243 3HZ LYS 31 HZ3 LYS 31 -17.086 5.055 5.244 244 H GLY 32 HN GLY 32 -12.304 5.478 -0.031 245 1HA GLY 32 HA2 GLY 32 -9.381 5.475 0.457 246 2HA GLY 32 HA1 GLY 32 -10.163 5.804 -1.087 247 H THR 33 HN THR 33 -11.291 7.309 1.833 248 HA THR 33 HA THR 33 -10.713 9.954 0.701 249 HB THR 33 HB THR 33 -12.087 10.811 2.520 250 HG1 THR 33 HG1 THR 33 -12.168 8.269 3.681 251 1HG2 THR 33 HG22 THR 33 -13.189 9.108 0.785 252 2HG2 THR 33 HG21 THR 33 -13.277 8.063 2.199 253 3HG2 THR 33 HG23 THR 33 -14.096 9.622 2.204 254 H GLY 34 HN GLY 34 -8.305 9.111 0.915 255 1HA GLY 34 HA2 GLY 34 -6.956 9.068 3.384 256 2HA GLY 34 HA1 GLY 34 -6.219 9.605 1.877 257 H VAL 35 HN VAL 35 -5.137 11.011 3.612 258 HA VAL 35 HA VAL 35 -6.658 13.195 4.750 259 HB VAL 35 HB VAL 35 -3.677 13.090 4.231 260 1HG1 VAL 35 HG13 VAL 35 -5.382 14.556 6.275 261 2HG1 VAL 35 HG12 VAL 35 -3.622 14.595 6.205 262 3HG1 VAL 35 HG11 VAL 35 -4.571 15.294 4.897 263 1HG2 VAL 35 HG21 VAL 35 -5.378 11.487 5.971 264 2HG2 VAL 35 HG23 VAL 35 -3.651 11.334 5.662 265 3HG2 VAL 35 HG22 VAL 35 -4.228 12.435 6.907 266 H GLY 36 HN GLY 36 -7.746 13.632 2.592 267 1HA GLY 36 HA2 GLY 36 -7.467 16.038 1.524 268 2HA GLY 36 HA1 GLY 36 -6.066 15.280 0.774 269 H GLY 37 HN GLY 37 -7.465 12.679 0.609 270 1HA GLY 37 HA2 GLY 37 -9.650 12.049 -0.580 271 2HA GLY 37 HA1 GLY 37 -9.234 13.322 -1.723 272 NH1 ARG 38 NH1 ARG 38 -3.730 15.660 -1.023 273 NH2 ARG 38 NH2 ARG 38 -1.576 15.282 -1.684 274 H ARG 38 HN ARG 38 -6.625 11.512 -0.436 275 HA ARG 38 HA ARG 38 -6.244 10.224 -3.092 276 1HB ARG 38 HB2 ARG 38 -4.166 10.119 -0.950 277 2HB ARG 38 HB1 ARG 38 -3.969 10.292 -2.691 278 1HG ARG 38 HG2 ARG 38 -5.005 12.602 -2.477 279 2HG ARG 38 HG1 ARG 38 -4.901 12.411 -0.730 280 1HD ARG 38 HD2 ARG 38 -2.363 11.708 -1.462 281 2HD ARG 38 HD1 ARG 38 -2.743 12.900 -2.704 282 HE ARG 38 HE ARG 38 -2.707 13.440 0.227 283 1HH1 ARG 38 HH11 ARG 38 -4.573 15.313 -0.608 284 2HH1 ARG 38 HH12 ARG 38 -3.682 16.606 -1.339 285 1HH2 ARG 38 HH21 ARG 38 -0.804 14.653 -1.765 286 2HH2 ARG 38 HH22 ARG 38 -1.492 16.223 -2.011 287 H LEU 39 HN LEU 39 -5.600 7.998 -3.211 288 HA LEU 39 HA LEU 39 -6.909 6.365 -1.119 289 1HB LEU 39 HB2 LEU 39 -7.545 5.795 -3.367 290 2HB LEU 39 HB1 LEU 39 -5.868 5.733 -3.891 291 HG LEU 39 HG LEU 39 -5.451 3.735 -2.589 292 1HD1 LEU 39 HD11 LEU 39 -8.147 4.387 -1.383 293 2HD1 LEU 39 HD13 LEU 39 -7.481 2.760 -1.295 294 3HD1 LEU 39 HD12 LEU 39 -6.621 4.104 -0.552 295 1HD2 LEU 39 HD22 LEU 39 -6.685 3.469 -4.759 296 2HD2 LEU 39 HD21 LEU 39 -7.020 2.176 -3.612 297 3HD2 LEU 39 HD23 LEU 39 -8.196 3.464 -3.855 298 H THR 40 HN THR 40 -5.523 6.157 0.581 299 HA THR 40 HA THR 40 -2.668 5.639 0.146 300 HB THR 40 HB THR 40 -2.442 5.911 2.505 301 HG1 THR 40 HG1 THR 40 -4.077 5.230 3.833 302 1HG2 THR 40 HG22 THR 40 -3.702 7.904 1.349 303 2HG2 THR 40 HG21 THR 40 -5.130 7.250 2.143 304 3HG2 THR 40 HG23 THR 40 -3.763 7.801 3.105 305 NH1 ARG 41 NH1 ARG 41 1.934 -2.128 3.700 306 NH2 ARG 41 NH2 ARG 41 1.658 -3.889 2.269 307 H ARG 41 HN ARG 41 -2.117 3.810 2.153 308 HA ARG 41 HA ARG 41 -3.086 1.315 0.867 309 1HB ARG 41 HB2 ARG 41 -0.605 1.836 1.274 310 2HB ARG 41 HB1 ARG 41 -0.938 1.537 2.976 311 1HG ARG 41 HG2 ARG 41 -2.128 -0.644 1.847 312 2HG ARG 41 HG1 ARG 41 -0.811 -0.375 0.713 313 1HD ARG 41 HD2 ARG 41 0.711 -0.182 2.791 314 2HD ARG 41 HD1 ARG 41 -0.635 -0.881 3.691 315 HE ARG 41 HE ARG 41 -0.319 -2.622 1.569 316 1HH1 ARG 41 HH11 ARG 41 1.617 -1.242 4.038 317 2HH1 ARG 41 HH12 ARG 41 2.750 -2.551 4.093 318 1HH2 ARG 41 HH21 ARG 41 1.133 -4.322 1.536 319 2HH2 ARG 41 HH22 ARG 41 2.469 -4.341 2.639 320 H GLU 42 HN GLU 42 -3.285 3.098 3.829 321 HA GLU 42 HA GLU 42 -4.192 0.903 5.488 322 1HB GLU 42 HB2 GLU 42 -4.384 3.907 5.761 323 2HB GLU 42 HB1 GLU 42 -5.005 2.800 6.980 324 1HG GLU 42 HG2 GLU 42 -2.208 2.362 6.006 325 2HG GLU 42 HG1 GLU 42 -2.494 3.721 7.091 326 H ASP 43 HN ASP 43 -5.572 1.987 2.822 327 HA ASP 43 HA ASP 43 -8.344 2.163 3.874 328 1HB ASP 43 HB2 ASP 43 -7.301 2.475 1.045 329 2HB ASP 43 HB1 ASP 43 -8.950 2.795 1.575 330 H VAL 44 HN VAL 44 -6.681 0.421 1.245 331 HA VAL 44 HA VAL 44 -8.776 -1.581 1.073 332 HB VAL 44 HB VAL 44 -5.980 -1.961 0.026 333 1HG1 VAL 44 HG13 VAL 44 -7.942 -3.659 -0.159 334 2HG1 VAL 44 HG12 VAL 44 -8.624 -2.526 -1.320 335 3HG1 VAL 44 HG11 VAL 44 -7.058 -3.268 -1.629 336 1HG2 VAL 44 HG23 VAL 44 -8.147 -0.114 -1.023 337 2HG2 VAL 44 HG22 VAL 44 -6.501 0.323 -0.578 338 3HG2 VAL 44 HG21 VAL 44 -6.794 -0.669 -2.003 339 H GLU 45 HN GLU 45 -5.725 -1.304 2.755 340 HA GLU 45 HA GLU 45 -5.265 -4.008 3.431 341 1HB GLU 45 HB2 GLU 45 -3.812 -1.951 3.937 342 2HB GLU 45 HB1 GLU 45 -4.824 -1.730 5.360 343 1HG GLU 45 HG2 GLU 45 -4.243 -4.413 5.516 344 2HG GLU 45 HG1 GLU 45 -2.755 -3.771 4.825 345 H LYS 46 HN LYS 46 -6.908 -1.586 5.467 346 HA LYS 46 HA LYS 46 -7.842 -3.279 7.477 347 1HB LYS 46 HB2 LYS 46 -8.134 -0.706 7.147 348 2HB LYS 46 HB1 LYS 46 -9.644 -1.149 6.360 349 1HG LYS 46 HG2 LYS 46 -10.062 -2.613 8.473 350 2HG LYS 46 HG1 LYS 46 -8.800 -1.636 9.217 351 1HD LYS 46 HD2 LYS 46 -10.621 -0.312 9.738 352 2HD LYS 46 HD1 LYS 46 -10.256 0.352 8.149 353 1HE LYS 46 HE2 LYS 46 -12.550 -0.114 7.971 354 2HE LYS 46 HE1 LYS 46 -11.826 -1.557 7.274 355 1HZ LYS 46 HZ3 LYS 46 -11.947 -2.498 9.607 356 2HZ LYS 46 HZ2 LYS 46 -12.993 -1.208 9.963 357 3HZ LYS 46 HZ1 LYS 46 -13.412 -2.335 8.763 358 H HIS 47 HN HIS 47 -8.839 -3.125 4.183 359 HA HIS 47 HA HIS 47 -11.448 -4.300 4.465 360 1HB HIS 47 HB2 HIS 47 -10.262 -3.163 2.397 361 2HB HIS 47 HB1 HIS 47 -9.761 -4.813 2.043 362 HD1 HIS 47 HD1 HIS 47 -13.019 -3.414 3.178 363 HD2 HIS 47 HD2 HIS 47 -11.563 -5.892 0.313 364 HE1 HIS 47 HE1 HIS 47 -14.975 -4.177 1.961 365 H LEU 48 HN LEU 48 -8.216 -5.648 4.115 366 HA LEU 48 HA LEU 48 -9.300 -8.399 4.079 367 1HB LEU 48 HB2 LEU 48 -6.469 -7.329 3.956 368 2HB LEU 48 HB1 LEU 48 -6.881 -9.040 3.892 369 HG LEU 48 HG LEU 48 -8.350 -7.257 2.012 370 1HD1 LEU 48 HD12 LEU 48 -5.392 -7.880 1.815 371 2HD1 LEU 48 HD11 LEU 48 -6.366 -7.487 0.403 372 3HD1 LEU 48 HD13 LEU 48 -6.170 -6.307 1.693 373 1HD2 LEU 48 HD21 LEU 48 -8.513 -9.818 2.260 374 2HD2 LEU 48 HD23 LEU 48 -8.281 -9.200 0.628 375 3HD2 LEU 48 HD22 LEU 48 -6.919 -9.877 1.514 376 H ALA 49 HN ALA 49 -10.217 -7.779 6.315 377 HA ALA 49 HA ALA 49 -8.677 -7.432 8.623 378 1HB ALA 49 HB2 ALA 49 -11.169 -9.107 8.242 379 2HB ALA 49 HB1 ALA 49 -10.505 -8.678 9.815 380 3HB ALA 49 HB3 ALA 49 -11.096 -7.418 8.735 381 H LYS 50 HN LYS 50 -8.064 -9.028 10.282 382 HA LYS 50 HA LYS 50 -6.704 -11.327 9.004 383 1HB LYS 50 HB2 LYS 50 -5.607 -9.669 10.658 384 2HB LYS 50 HB1 LYS 50 -6.490 -10.543 11.906 385 1HG LYS 50 HG2 LYS 50 -5.478 -12.682 10.986 386 2HG LYS 50 HG1 LYS 50 -4.457 -11.678 9.962 387 1HD LYS 50 HD2 LYS 50 -3.957 -10.454 12.284 388 2HD LYS 50 HD1 LYS 50 -4.404 -12.028 12.935 389 1HE LYS 50 HE2 LYS 50 -2.084 -12.248 12.575 390 2HE LYS 50 HE1 LYS 50 -2.777 -12.983 11.135 391 1HZ LYS 50 HZ1 LYS 50 -2.321 -10.129 10.974 392 2HZ LYS 50 HZ3 LYS 50 -0.919 -11.081 11.088 393 3HZ LYS 50 HZ2 LYS 50 -2.028 -11.348 9.828 394 H ALA 51 HN ALA 51 -6.900 -13.465 9.815 395 HA ALA 51 HA ALA 51 -9.585 -14.228 10.510 396 1HB ALA 51 HB3 ALA 51 -7.611 -15.570 9.356 397 2HB ALA 51 HB2 ALA 51 -7.279 -16.069 11.012 398 3HB ALA 51 HB1 ALA 51 -8.846 -16.415 10.284 Raw file had 398 H/Q atoms Start of MODEL 24 1 OH TYR 1 OH TYR 1 16.465 13.772 -20.154 2 1H TYR 1 HT3 TYR 1 13.079 10.582 -15.841 3 2H TYR 1 HT2 TYR 1 14.193 11.609 -16.610 4 3H TYR 1 HT1 TYR 1 14.582 9.976 -16.350 5 HA TYR 1 HA TYR 1 14.816 10.256 -14.059 6 1HB TYR 1 HB2 TYR 1 16.113 12.677 -14.130 7 2HB TYR 1 HB1 TYR 1 16.830 11.145 -14.624 8 HD1 TYR 1 HD2 TYR 1 16.464 10.433 -17.098 9 HD2 TYR 1 HD1 TYR 1 15.859 14.408 -15.713 10 HE1 TYR 1 HE2 TYR 1 16.651 11.262 -19.398 11 HE2 TYR 1 HE1 TYR 1 16.045 15.238 -18.013 12 HH TYR 1 HH TYR 1 17.070 14.517 -20.152 13 H ALA 2 HN ALA 2 14.312 11.337 -12.141 14 HA ALA 2 HA ALA 2 11.807 12.578 -11.946 15 1HB ALA 2 HB2 ALA 2 14.049 12.088 -10.192 16 2HB ALA 2 HB1 ALA 2 13.352 13.670 -9.857 17 3HB ALA 2 HB3 ALA 2 12.342 12.229 -9.787 18 H SER 3 HN SER 3 11.714 14.914 -10.804 19 HA SER 3 HA SER 3 12.744 16.760 -12.882 20 1HB SER 3 HB2 SER 3 11.112 17.984 -10.791 21 2HB SER 3 HB1 SER 3 10.804 17.886 -12.535 22 HG SER 3 HG1 SER 3 10.024 15.833 -12.278 23 H LEU 4 HN LEU 4 13.828 18.720 -12.315 24 HA LEU 4 HA LEU 4 16.006 18.524 -10.610 25 1HB LEU 4 HB2 LEU 4 14.514 21.123 -10.987 26 2HB LEU 4 HB1 LEU 4 16.245 20.892 -10.775 27 HG LEU 4 HG LEU 4 15.688 19.305 -12.978 28 1HD1 LEU 4 HD13 LEU 4 13.377 20.415 -12.931 29 2HD1 LEU 4 HD12 LEU 4 14.197 21.916 -13.348 30 3HD1 LEU 4 HD11 LEU 4 14.257 20.545 -14.450 31 1HD2 LEU 4 HD21 LEU 4 16.648 22.167 -12.713 32 2HD2 LEU 4 HD23 LEU 4 17.627 20.712 -12.878 33 3HD2 LEU 4 HD22 LEU 4 16.686 21.300 -14.245 34 H GLU 5 HN GLU 5 13.167 20.492 -9.751 35 HA GLU 5 HA GLU 5 13.847 20.327 -6.913 36 1HB GLU 5 HB2 GLU 5 11.639 21.578 -6.669 37 2HB GLU 5 HB1 GLU 5 12.868 22.382 -7.638 38 1HG GLU 5 HG2 GLU 5 11.629 22.213 -9.541 39 2HG GLU 5 HG1 GLU 5 11.178 20.545 -9.197 40 H GLU 6 HN GLU 6 12.697 19.244 -5.308 41 HA GLU 6 HA GLU 6 10.477 17.467 -6.145 42 1HB GLU 6 HB2 GLU 6 13.093 16.522 -4.966 43 2HB GLU 6 HB1 GLU 6 11.628 15.550 -4.920 44 1HG GLU 6 HG2 GLU 6 11.473 15.775 -7.423 45 2HG GLU 6 HG1 GLU 6 13.034 16.591 -7.402 46 H GLN 7 HN GLN 7 10.060 19.637 -4.632 47 HA GLN 7 HA GLN 7 10.425 19.558 -1.867 48 1HB GLN 7 HB2 GLN 7 9.318 21.439 -2.922 49 2HB GLN 7 HB1 GLN 7 7.975 20.417 -3.419 50 1HG GLN 7 HG2 GLN 7 7.003 20.505 -1.357 51 2HG GLN 7 HG1 GLN 7 8.543 20.295 -0.525 52 1HE2 GLN 7 HE22 GLN 7 6.988 23.870 -0.358 53 2HE2 GLN 7 HE21 GLN 7 6.159 22.392 -0.452 54 H ASN 8 HN ASN 8 7.124 19.043 -2.583 55 HA ASN 8 HA ASN 8 6.797 17.030 -0.589 56 1HB ASN 8 HB2 ASN 8 4.876 18.309 -1.211 57 2HB ASN 8 HB1 ASN 8 5.059 17.884 -2.911 58 1HD2 ASN 8 HD22 ASN 8 3.618 15.019 -0.326 59 2HD2 ASN 8 HD21 ASN 8 4.649 16.229 0.270 60 H ASN 9 HN ASN 9 8.583 15.596 -1.246 61 HA ASN 9 HA ASN 9 8.310 14.040 -3.697 62 1HB ASN 9 HB2 ASN 9 10.082 12.594 -2.364 63 2HB ASN 9 HB1 ASN 9 10.536 14.159 -3.035 64 1HD2 ASN 9 HD22 ASN 9 9.465 14.573 0.875 65 2HD2 ASN 9 HD21 ASN 9 8.357 13.993 -0.273 66 H ASP 10 HN ASP 10 6.109 13.297 -3.372 67 HA ASP 10 HA ASP 10 6.058 10.794 -1.777 68 1HB ASP 10 HB2 ASP 10 4.841 13.114 -0.848 69 2HB ASP 10 HB1 ASP 10 3.520 12.225 -1.602 70 H ALA 11 HN ALA 11 5.080 9.170 -2.840 71 HA ALA 11 HA ALA 11 3.002 9.706 -4.840 72 1HB ALA 11 HB3 ALA 11 5.462 9.918 -5.841 73 2HB ALA 11 HB2 ALA 11 5.329 8.164 -5.895 74 3HB ALA 11 HB1 ALA 11 4.164 9.162 -6.758 75 H LEU 12 HN LEU 12 1.745 7.922 -5.250 76 HA LEU 12 HA LEU 12 1.520 5.866 -3.387 77 1HB LEU 12 HB2 LEU 12 0.885 5.706 -6.347 78 2HB LEU 12 HB1 LEU 12 0.252 4.627 -5.113 79 HG LEU 12 HG LEU 12 -0.086 7.559 -4.647 80 1HD1 LEU 12 HD13 LEU 12 -1.679 5.965 -6.683 81 2HD1 LEU 12 HD12 LEU 12 -2.167 7.532 -6.046 82 3HD1 LEU 12 HD11 LEU 12 -0.698 7.391 -7.007 83 1HD2 LEU 12 HD23 LEU 12 -0.877 5.440 -3.245 84 2HD2 LEU 12 HD22 LEU 12 -1.909 6.860 -3.379 85 3HD2 LEU 12 HD21 LEU 12 -2.210 5.455 -4.395 86 H SER 13 HN SER 13 1.861 3.449 -3.871 87 HA SER 13 HA SER 13 4.699 3.129 -4.569 88 1HB SER 13 HB2 SER 13 4.506 1.766 -2.749 89 2HB SER 13 HB1 SER 13 2.746 1.651 -2.933 90 HG SER 13 HG1 SER 13 4.604 -0.080 -3.732 91 HA PRO 14 HA PRO 14 3.899 1.431 -8.600 92 1HB PRO 14 HB2 PRO 14 5.865 -0.610 -8.561 93 2HB PRO 14 HB1 PRO 14 6.034 1.013 -9.230 94 1HG PRO 14 HG2 PRO 14 7.172 -0.073 -6.747 95 2HG PRO 14 HG1 PRO 14 7.551 1.451 -7.555 96 1HD PRO 14 HD1 PRO 14 6.040 1.135 -5.157 97 2HD PRO 14 HD2 PRO 14 6.234 2.620 -6.111 98 H ALA 15 HN ALA 15 4.387 -0.840 -5.942 99 HA ALA 15 HA ALA 15 2.931 -2.986 -7.318 100 1HB ALA 15 HB3 ALA 15 4.852 -3.393 -5.743 101 2HB ALA 15 HB2 ALA 15 3.809 -2.867 -4.426 102 3HB ALA 15 HB1 ALA 15 3.398 -4.307 -5.354 103 H ILE 16 HN ILE 16 1.672 -0.311 -6.436 104 HA ILE 16 HA ILE 16 -0.380 -1.254 -4.536 105 HB ILE 16 HB ILE 16 0.608 1.123 -4.595 106 1HG1 ILE 16 HG12 ILE 16 -2.409 0.755 -4.727 107 2HG1 ILE 16 HG11 ILE 16 -1.416 0.475 -3.302 108 1HG2 ILE 16 HG23 ILE 16 0.193 1.186 -7.163 109 2HG2 ILE 16 HG22 ILE 16 -1.474 1.556 -6.736 110 3HG2 ILE 16 HG21 ILE 16 -0.177 2.631 -6.235 111 1HD1 ILE 16 HD1 ILE 16 -0.594 2.933 -3.702 112 2HD1 ILE 16 HD3 ILE 16 -2.058 3.082 -4.669 113 3HD1 ILE 16 HD2 ILE 16 -2.170 2.675 -2.959 114 NH1 ARG 17 NH1 ARG 17 -3.135 3.405 -12.674 115 NH2 ARG 17 NH2 ARG 17 -4.170 1.545 -13.507 116 H ARG 17 HN ARG 17 -0.047 -0.525 -7.948 117 HA ARG 17 HA ARG 17 -2.871 -0.749 -8.553 118 1HB ARG 17 HB2 ARG 17 -0.484 -1.095 -10.387 119 2HB ARG 17 HB1 ARG 17 -2.145 -0.804 -10.893 120 1HG ARG 17 HG2 ARG 17 -1.878 1.276 -9.218 121 2HG ARG 17 HG1 ARG 17 -0.184 1.079 -9.651 122 1HD ARG 17 HD2 ARG 17 -1.225 2.624 -11.234 123 2HD ARG 17 HD1 ARG 17 -0.856 1.120 -12.074 124 HE ARG 17 HE ARG 17 -3.465 0.781 -11.163 125 1HH1 ARG 17 HH11 ARG 17 -2.549 3.818 -11.979 126 2HH1 ARG 17 HH12 ARG 17 -3.515 3.967 -13.409 127 1HH2 ARG 17 HH21 ARG 17 -4.358 0.565 -13.435 128 2HH2 ARG 17 HH22 ARG 17 -4.566 2.076 -14.255 129 NH1 ARG 18 NH1 ARG 18 4.519 -5.931 -11.205 130 NH2 ARG 18 NH2 ARG 18 4.586 -6.468 -8.986 131 H ARG 18 HN ARG 18 -0.143 -2.969 -8.522 132 HA ARG 18 HA ARG 18 -1.600 -5.182 -9.703 133 1HB ARG 18 HB2 ARG 18 0.863 -5.289 -7.942 134 2HB ARG 18 HB1 ARG 18 0.319 -6.526 -9.070 135 1HG ARG 18 HG2 ARG 18 0.444 -4.140 -10.572 136 2HG ARG 18 HG1 ARG 18 1.909 -4.158 -9.595 137 1HD ARG 18 HD2 ARG 18 0.940 -6.452 -11.339 138 2HD ARG 18 HD1 ARG 18 2.252 -5.349 -11.745 139 HE ARG 18 HE ARG 18 2.349 -7.459 -9.667 140 1HH1 ARG 18 HH11 ARG 18 3.994 -5.857 -12.053 141 2HH1 ARG 18 HH12 ARG 18 5.487 -5.683 -11.195 142 1HH2 ARG 18 HH21 ARG 18 4.112 -6.795 -8.170 143 2HH2 ARG 18 HH22 ARG 18 5.556 -6.228 -8.939 144 H LEU 19 HN LEU 19 -1.556 -3.736 -6.631 145 HA LEU 19 HA LEU 19 -2.131 -6.017 -4.981 146 1HB LEU 19 HB2 LEU 19 -1.444 -3.698 -4.201 147 2HB LEU 19 HB1 LEU 19 -3.094 -3.183 -4.528 148 HG LEU 19 HG LEU 19 -3.600 -5.410 -3.063 149 1HD1 LEU 19 HD12 LEU 19 -1.144 -5.797 -2.744 150 2HD1 LEU 19 HD11 LEU 19 -1.038 -4.244 -1.922 151 3HD1 LEU 19 HD13 LEU 19 -1.993 -5.546 -1.222 152 1HD2 LEU 19 HD21 LEU 19 -2.925 -2.653 -1.978 153 2HD2 LEU 19 HD23 LEU 19 -4.484 -3.147 -2.630 154 3HD2 LEU 19 HD22 LEU 19 -3.885 -3.864 -1.136 155 H LEU 20 HN LEU 20 -4.313 -3.526 -6.303 156 HA LEU 20 HA LEU 20 -6.735 -4.800 -5.537 157 1HB LEU 20 HB2 LEU 20 -6.170 -2.992 -7.902 158 2HB LEU 20 HB1 LEU 20 -7.779 -3.414 -7.331 159 HG LEU 20 HG LEU 20 -5.854 -2.367 -5.303 160 1HD1 LEU 20 HD12 LEU 20 -7.114 -0.718 -7.512 161 2HD1 LEU 20 HD11 LEU 20 -6.602 -0.014 -5.981 162 3HD1 LEU 20 HD13 LEU 20 -5.417 -0.770 -7.042 163 1HD2 LEU 20 HD21 LEU 20 -8.376 -3.103 -5.077 164 2HD2 LEU 20 HD23 LEU 20 -7.819 -1.659 -4.237 165 3HD2 LEU 20 HD22 LEU 20 -8.704 -1.509 -5.752 166 H ALA 21 HN ALA 21 -4.667 -5.236 -8.339 167 HA ALA 21 HA ALA 21 -6.504 -6.905 -9.817 168 1HB ALA 21 HB1 ALA 21 -4.203 -5.677 -10.477 169 2HB ALA 21 HB3 ALA 21 -3.574 -7.291 -10.160 170 3HB ALA 21 HB2 ALA 21 -4.824 -7.056 -11.377 171 H GLU 22 HN GLU 22 -4.199 -7.467 -7.273 172 HA GLU 22 HA GLU 22 -4.061 -10.344 -7.603 173 1HB GLU 22 HB2 GLU 22 -2.491 -8.692 -6.282 174 2HB GLU 22 HB1 GLU 22 -3.612 -8.996 -4.961 175 1HG GLU 22 HG2 GLU 22 -2.118 -11.124 -6.537 176 2HG GLU 22 HG1 GLU 22 -1.742 -10.610 -4.894 177 H HIS 23 HN HIS 23 -5.940 -8.170 -5.538 178 HA HIS 23 HA HIS 23 -7.512 -10.486 -4.541 179 1HB HIS 23 HB2 HIS 23 -7.741 -7.580 -3.729 180 2HB HIS 23 HB1 HIS 23 -8.376 -8.979 -2.869 181 HD1 HIS 23 HD1 HIS 23 -6.129 -10.732 -2.575 182 HD2 HIS 23 HD2 HIS 23 -5.497 -6.727 -2.447 183 HE1 HIS 23 HE1 HIS 23 -4.012 -10.472 -1.419 184 H ASN 24 HN ASN 24 -7.600 -8.278 -7.031 185 HA ASN 24 HA ASN 24 -9.304 -7.573 -8.493 186 1HB ASN 24 HB2 ASN 24 -10.676 -10.046 -7.402 187 2HB ASN 24 HB1 ASN 24 -11.065 -9.225 -8.911 188 1HD2 ASN 24 HD22 ASN 24 -8.704 -12.077 -9.595 189 2HD2 ASN 24 HD21 ASN 24 -10.215 -11.968 -8.829 190 H LEU 25 HN LEU 25 -9.599 -5.748 -6.948 191 HA LEU 25 HA LEU 25 -12.413 -5.734 -5.978 192 1HB LEU 25 HB2 LEU 25 -9.946 -5.286 -4.355 193 2HB LEU 25 HB1 LEU 25 -11.343 -4.273 -4.015 194 HG LEU 25 HG LEU 25 -11.765 -7.231 -4.301 195 1HD1 LEU 25 HD12 LEU 25 -10.574 -5.824 -1.890 196 2HD1 LEU 25 HD11 LEU 25 -11.316 -7.420 -1.817 197 3HD1 LEU 25 HD13 LEU 25 -9.870 -7.164 -2.790 198 1HD2 LEU 25 HD22 LEU 25 -13.674 -5.667 -4.009 199 2HD2 LEU 25 HD21 LEU 25 -13.518 -6.745 -2.626 200 3HD2 LEU 25 HD23 LEU 25 -12.956 -5.081 -2.512 201 H ASP 26 HN ASP 26 -13.343 -3.630 -5.867 202 HA ASP 26 HA ASP 26 -12.053 -1.735 -7.740 203 1HB ASP 26 HB2 ASP 26 -14.573 -2.507 -7.712 204 2HB ASP 26 HB1 ASP 26 -14.733 -1.254 -6.484 205 H ALA 27 HN ALA 27 -10.739 -0.247 -6.899 206 HA ALA 27 HA ALA 27 -10.526 0.429 -4.160 207 1HB ALA 27 HB3 ALA 27 -9.766 1.960 -6.654 208 2HB ALA 27 HB2 ALA 27 -9.357 2.514 -5.033 209 3HB ALA 27 HB1 ALA 27 -8.717 0.985 -5.628 210 H SER 28 HN SER 28 -12.543 1.772 -6.697 211 HA SER 28 HA SER 28 -13.408 4.134 -5.377 212 1HB SER 28 HB2 SER 28 -15.436 2.659 -6.981 213 2HB SER 28 HB1 SER 28 -14.864 4.331 -7.144 214 HG SER 28 HG1 SER 28 -12.760 3.160 -7.665 215 H ALA 29 HN ALA 29 -14.077 0.834 -4.732 216 HA ALA 29 HA ALA 29 -16.542 1.397 -3.222 217 1HB ALA 29 HB3 ALA 29 -14.909 -1.139 -3.517 218 2HB ALA 29 HB2 ALA 29 -16.460 -1.032 -2.691 219 3HB ALA 29 HB1 ALA 29 -16.361 -0.729 -4.423 220 H ILE 30 HN ILE 30 -13.171 1.302 -2.662 221 HA ILE 30 HA ILE 30 -13.482 0.876 0.245 222 HB ILE 30 HB ILE 30 -10.959 1.566 -1.272 223 1HG1 ILE 30 HG12 ILE 30 -11.789 -0.393 -2.360 224 2HG1 ILE 30 HG11 ILE 30 -10.584 -0.971 -1.224 225 1HG2 ILE 30 HG22 ILE 30 -11.584 0.510 1.486 226 2HG2 ILE 30 HG21 ILE 30 -10.049 0.110 0.729 227 3HG2 ILE 30 HG23 ILE 30 -10.479 1.790 1.012 228 1HD1 ILE 30 HD1 ILE 30 -12.568 -1.285 0.421 229 2HD1 ILE 30 HD3 ILE 30 -13.598 -1.103 -0.994 230 3HD1 ILE 30 HD2 ILE 30 -12.439 -2.424 -0.911 231 H LYS 31 HN LYS 31 -13.060 2.448 1.795 232 HA LYS 31 HA LYS 31 -13.520 5.201 0.907 233 1HB LYS 31 HB2 LYS 31 -13.000 4.084 3.676 234 2HB LYS 31 HB1 LYS 31 -13.554 5.715 3.331 235 1HG LYS 31 HG2 LYS 31 -15.061 3.261 2.371 236 2HG LYS 31 HG1 LYS 31 -15.362 3.972 3.950 237 1HD LYS 31 HD2 LYS 31 -16.692 5.538 3.010 238 2HD LYS 31 HD1 LYS 31 -15.372 6.086 1.990 239 1HE LYS 31 HE2 LYS 31 -17.299 5.326 0.634 240 2HE LYS 31 HE1 LYS 31 -15.883 4.323 0.349 241 1HZ LYS 31 HZ3 LYS 31 -16.929 2.923 2.266 242 2HZ LYS 31 HZ2 LYS 31 -18.363 3.680 1.763 243 3HZ LYS 31 HZ1 LYS 31 -17.467 2.744 0.665 244 H GLY 32 HN GLY 32 -11.833 6.273 0.066 245 1HA GLY 32 HA2 GLY 32 -9.110 5.775 1.114 246 2HA GLY 32 HA1 GLY 32 -9.504 6.724 -0.317 247 H THR 33 HN THR 33 -9.448 6.742 3.197 248 HA THR 33 HA THR 33 -9.954 9.661 3.239 249 HB THR 33 HB THR 33 -9.689 9.183 5.825 250 HG1 THR 33 HG1 THR 33 -8.920 6.958 4.751 251 1HG2 THR 33 HG23 THR 33 -11.882 8.374 3.959 252 2HG2 THR 33 HG22 THR 33 -11.953 7.705 5.585 253 3HG2 THR 33 HG21 THR 33 -11.954 9.450 5.351 254 H GLY 34 HN GLY 34 -7.599 8.974 1.940 255 1HA GLY 34 HA2 GLY 34 -5.424 9.430 3.907 256 2HA GLY 34 HA1 GLY 34 -5.199 8.979 2.220 257 H VAL 35 HN VAL 35 -3.595 10.850 2.620 258 HA VAL 35 HA VAL 35 -4.350 13.533 2.909 259 HB VAL 35 HB VAL 35 -2.180 12.229 1.272 260 1HG1 VAL 35 HG11 VAL 35 -2.970 15.133 1.470 261 2HG1 VAL 35 HG13 VAL 35 -1.281 14.687 1.250 262 3HG1 VAL 35 HG12 VAL 35 -2.477 14.221 0.046 263 1HG2 VAL 35 HG23 VAL 35 -2.246 12.372 3.869 264 2HG2 VAL 35 HG22 VAL 35 -0.775 12.902 3.059 265 3HG2 VAL 35 HG21 VAL 35 -1.936 14.090 3.639 266 H GLY 36 HN GLY 36 -5.863 14.639 1.845 267 1HA GLY 36 HA2 GLY 36 -6.982 15.605 0.004 268 2HA GLY 36 HA1 GLY 36 -5.844 14.784 -1.060 269 H GLY 37 HN GLY 37 -7.530 12.925 1.309 270 1HA GLY 37 HA2 GLY 37 -9.211 11.297 1.102 271 2HA GLY 37 HA1 GLY 37 -9.859 12.258 -0.226 272 NH1 ARG 38 NH1 ARG 38 -4.881 13.404 -5.707 273 NH2 ARG 38 NH2 ARG 38 -2.738 14.091 -5.309 274 H ARG 38 HN ARG 38 -6.593 10.995 -0.164 275 HA ARG 38 HA ARG 38 -7.210 9.453 -2.619 276 1HB ARG 38 HB2 ARG 38 -4.568 10.110 -1.288 277 2HB ARG 38 HB1 ARG 38 -4.743 9.259 -2.820 278 1HG ARG 38 HG2 ARG 38 -5.874 11.199 -3.806 279 2HG ARG 38 HG1 ARG 38 -5.818 12.045 -2.263 280 1HD ARG 38 HD2 ARG 38 -3.270 11.769 -2.362 281 2HD ARG 38 HD1 ARG 38 -3.488 11.272 -4.040 282 HE ARG 38 HE ARG 38 -4.169 13.974 -2.970 283 1HH1 ARG 38 HH11 ARG 38 -5.737 13.022 -5.357 284 2HH1 ARG 38 HH12 ARG 38 -4.798 13.641 -6.674 285 1HH2 ARG 38 HH21 ARG 38 -1.987 14.223 -4.662 286 2HH2 ARG 38 HH22 ARG 38 -2.619 14.338 -6.270 287 H LEU 39 HN LEU 39 -6.225 7.274 -2.841 288 HA LEU 39 HA LEU 39 -6.899 5.662 -0.492 289 1HB LEU 39 HB2 LEU 39 -7.482 4.974 -2.832 290 2HB LEU 39 HB1 LEU 39 -5.766 4.783 -3.162 291 HG LEU 39 HG LEU 39 -5.621 3.111 -1.302 292 1HD1 LEU 39 HD13 LEU 39 -8.500 3.896 -1.046 293 2HD1 LEU 39 HD12 LEU 39 -8.090 2.208 -0.766 294 3HD1 LEU 39 HD11 LEU 39 -7.344 3.468 0.209 295 1HD2 LEU 39 HD21 LEU 39 -6.166 2.549 -3.759 296 2HD2 LEU 39 HD23 LEU 39 -6.554 1.316 -2.565 297 3HD2 LEU 39 HD22 LEU 39 -7.829 2.337 -3.222 298 H THR 40 HN THR 40 -5.514 4.715 0.899 299 HA THR 40 HA THR 40 -2.582 5.075 0.390 300 HB THR 40 HB THR 40 -2.278 5.356 2.778 301 HG1 THR 40 HG1 THR 40 -4.802 4.135 2.665 302 1HG2 THR 40 HG21 THR 40 -3.848 7.142 1.406 303 2HG2 THR 40 HG23 THR 40 -4.959 6.635 2.673 304 3HG2 THR 40 HG22 THR 40 -3.408 7.349 3.097 305 NH1 ARG 41 NH2 ARG 41 3.238 -0.048 4.444 306 NH2 ARG 41 NH1 ARG 41 3.491 1.929 3.326 307 H ARG 41 HN ARG 41 -1.798 3.448 2.590 308 HA ARG 41 HA ARG 41 -2.324 0.775 1.389 309 1HB ARG 41 HB2 ARG 41 0.042 1.807 1.858 310 2HB ARG 41 HB1 ARG 41 -0.266 1.288 3.512 311 1HG ARG 41 HG2 ARG 41 -0.938 -0.990 2.392 312 2HG ARG 41 HG1 ARG 41 -0.010 -0.388 1.022 313 1HD ARG 41 HD2 ARG 41 0.997 -0.736 3.868 314 2HD ARG 41 HD1 ARG 41 1.475 -1.688 2.463 315 HE ARG 41 HE ARG 41 2.309 0.622 1.560 316 1HH1 ARG 41 HH21 ARG 41 2.835 -0.962 4.487 317 2HH1 ARG 41 HH22 ARG 41 3.835 0.270 5.180 318 1HH2 ARG 41 HH11 ARG 41 3.277 2.497 2.530 319 2HH2 ARG 41 HH12 ARG 41 4.092 2.281 4.043 320 H GLU 42 HN GLU 42 -2.824 2.645 4.257 321 HA GLU 42 HA GLU 42 -3.601 0.268 5.837 322 1HB GLU 42 HB2 GLU 42 -3.868 3.149 6.689 323 2HB GLU 42 HB1 GLU 42 -3.708 1.723 7.709 324 1HG GLU 42 HG2 GLU 42 -1.412 1.363 6.763 325 2HG GLU 42 HG1 GLU 42 -1.579 2.873 5.872 326 H ASP 43 HN ASP 43 -5.129 0.912 3.477 327 HA ASP 43 HA ASP 43 -7.765 1.608 4.724 328 1HB ASP 43 HB2 ASP 43 -6.537 2.341 2.103 329 2HB ASP 43 HB1 ASP 43 -8.280 2.083 2.153 330 H VAL 44 HN VAL 44 -6.544 -0.029 1.806 331 HA VAL 44 HA VAL 44 -8.701 -1.735 1.346 332 HB VAL 44 HB VAL 44 -5.831 -2.645 1.076 333 1HG1 VAL 44 HG13 VAL 44 -8.257 -3.830 0.400 334 2HG1 VAL 44 HG12 VAL 44 -7.743 -3.080 -1.108 335 3HG1 VAL 44 HG11 VAL 44 -6.693 -4.239 -0.297 336 1HG2 VAL 44 HG22 VAL 44 -7.414 -0.652 -0.571 337 2HG2 VAL 44 HG21 VAL 44 -5.840 -0.414 0.183 338 3HG2 VAL 44 HG23 VAL 44 -6.000 -1.491 -1.200 339 H GLU 45 HN GLU 45 -6.565 -1.736 4.002 340 HA GLU 45 HA GLU 45 -6.755 -4.531 4.717 341 1HB GLU 45 HB2 GLU 45 -6.120 -2.069 6.357 342 2HB GLU 45 HB1 GLU 45 -5.995 -3.713 6.970 343 1HG GLU 45 HG2 GLU 45 -4.673 -3.496 4.396 344 2HG GLU 45 HG1 GLU 45 -4.030 -2.300 5.520 345 H LYS 46 HN LYS 46 -8.171 -1.730 6.403 346 HA LYS 46 HA LYS 46 -9.991 -3.042 8.026 347 1HB LYS 46 HB2 LYS 46 -9.587 -0.521 7.793 348 2HB LYS 46 HB1 LYS 46 -10.773 -0.563 6.494 349 1HG LYS 46 HG2 LYS 46 -12.147 -1.942 8.368 350 2HG LYS 46 HG1 LYS 46 -11.158 -0.943 9.428 351 1HD LYS 46 HD2 LYS 46 -11.919 1.083 8.224 352 2HD LYS 46 HD1 LYS 46 -12.915 0.082 7.173 353 1HE LYS 46 HE2 LYS 46 -14.199 -0.710 9.121 354 2HE LYS 46 HE1 LYS 46 -13.188 0.251 10.192 355 1HZ LYS 46 HZ3 LYS 46 -14.254 1.823 8.077 356 2HZ LYS 46 HZ2 LYS 46 -15.490 1.057 8.954 357 3HZ LYS 46 HZ1 LYS 46 -14.371 2.051 9.756 358 H HIS 47 HN HIS 47 -10.209 -2.523 4.579 359 HA HIS 47 HA HIS 47 -12.976 -3.460 4.407 360 1HB HIS 47 HB2 HIS 47 -12.471 -2.003 2.654 361 2HB HIS 47 HB1 HIS 47 -10.856 -2.673 2.432 362 HD1 HIS 47 HD1 HIS 47 -14.371 -3.516 1.718 363 HD2 HIS 47 HD2 HIS 47 -10.675 -4.832 0.687 364 HE1 HIS 47 HE1 HIS 47 -14.757 -5.124 -0.058 365 H LEU 48 HN LEU 48 -9.794 -4.749 3.490 366 HA LEU 48 HA LEU 48 -10.595 -7.245 2.483 367 1HB LEU 48 HB2 LEU 48 -8.142 -6.234 3.848 368 2HB LEU 48 HB1 LEU 48 -8.312 -7.975 3.667 369 HG LEU 48 HG LEU 48 -8.839 -6.186 1.304 370 1HD1 LEU 48 HD13 LEU 48 -6.152 -7.007 2.438 371 2HD1 LEU 48 HD12 LEU 48 -6.365 -6.621 0.733 372 3HD1 LEU 48 HD11 LEU 48 -6.679 -5.396 1.958 373 1HD2 LEU 48 HD23 LEU 48 -9.103 -8.850 1.640 374 2HD2 LEU 48 HD22 LEU 48 -8.618 -8.144 0.101 375 3HD2 LEU 48 HD21 LEU 48 -7.401 -8.799 1.192 376 H ALA 49 HN ALA 49 -10.214 -6.204 5.821 377 HA ALA 49 HA ALA 49 -10.952 -8.901 6.799 378 1HB ALA 49 HB3 ALA 49 -9.225 -7.061 7.800 379 2HB ALA 49 HB2 ALA 49 -10.673 -6.664 8.719 380 3HB ALA 49 HB1 ALA 49 -10.006 -8.293 8.787 381 H LYS 50 HN LYS 50 -12.646 -9.006 8.527 382 HA LYS 50 HA LYS 50 -15.003 -7.426 7.647 383 1HB LYS 50 HB2 LYS 50 -14.578 -10.131 8.524 384 2HB LYS 50 HB1 LYS 50 -15.751 -9.354 9.580 385 1HG LYS 50 HG2 LYS 50 -17.045 -8.620 7.597 386 2HG LYS 50 HG1 LYS 50 -15.874 -9.407 6.545 387 1HD LYS 50 HD2 LYS 50 -16.374 -11.555 7.883 388 2HD LYS 50 HD1 LYS 50 -17.773 -10.695 8.516 389 1HE LYS 50 HE2 LYS 50 -18.363 -10.187 6.060 390 2HE LYS 50 HE1 LYS 50 -17.168 -11.408 5.639 391 1HZ LYS 50 HZ2 LYS 50 -18.539 -12.757 7.425 392 2HZ LYS 50 HZ1 LYS 50 -19.774 -11.714 6.905 393 3HZ LYS 50 HZ3 LYS 50 -18.982 -12.716 5.786 394 H ALA 51 HN ALA 51 -13.186 -8.266 10.558 395 HA ALA 51 HA ALA 51 -14.263 -5.818 11.847 396 1HB ALA 51 HB1 ALA 51 -15.398 -8.223 12.442 397 2HB ALA 51 HB3 ALA 51 -14.106 -8.165 13.636 398 3HB ALA 51 HB2 ALA 51 -15.306 -6.879 13.576 Raw file had 398 H/Q atoms Start of MODEL 25 1 OH TYR 1 OH TYR 1 25.711 14.143 0.726 2 1H TYR 1 HT3 TYR 1 22.686 6.865 -0.050 3 2H TYR 1 HT2 TYR 1 22.852 8.049 1.155 4 3H TYR 1 HT1 TYR 1 22.440 8.502 -0.429 5 HA TYR 1 HA TYR 1 24.550 8.678 -1.000 6 1HB TYR 1 HB2 TYR 1 24.715 8.212 1.930 7 2HB TYR 1 HB1 TYR 1 26.215 8.037 1.023 8 HD1 TYR 1 HD2 TYR 1 23.324 10.312 0.382 9 HD2 TYR 1 HD1 TYR 1 27.423 10.021 1.482 10 HE1 TYR 1 HE2 TYR 1 23.532 12.751 0.255 11 HE2 TYR 1 HE1 TYR 1 27.629 12.461 1.356 12 HH TYR 1 HH TYR 1 24.950 14.528 1.165 13 H ALA 2 HN ALA 2 25.000 7.192 -2.527 14 HA ALA 2 HA ALA 2 26.402 4.744 -1.671 15 1HB ALA 2 HB2 ALA 2 23.832 4.329 -1.884 16 2HB ALA 2 HB1 ALA 2 24.134 4.409 -3.617 17 3HB ALA 2 HB3 ALA 2 24.940 3.186 -2.637 18 H SER 3 HN SER 3 26.622 3.422 -4.008 19 HA SER 3 HA SER 3 28.216 5.311 -5.621 20 1HB SER 3 HB2 SER 3 27.915 2.296 -5.767 21 2HB SER 3 HB1 SER 3 29.033 3.253 -6.759 22 HG SER 3 HG1 SER 3 28.942 2.982 -3.943 23 H LEU 4 HN LEU 4 26.953 2.614 -7.254 24 HA LEU 4 HA LEU 4 26.007 3.883 -9.511 25 1HB LEU 4 HB2 LEU 4 26.080 1.354 -8.935 26 2HB LEU 4 HB1 LEU 4 24.440 1.593 -8.342 27 HG LEU 4 HG LEU 4 24.175 2.838 -10.700 28 1HD1 LEU 4 HD13 LEU 4 26.645 2.350 -11.170 29 2HD1 LEU 4 HD12 LEU 4 26.183 0.658 -11.325 30 3HD1 LEU 4 HD11 LEU 4 25.518 1.857 -12.430 31 1HD2 LEU 4 HD22 LEU 4 24.122 -0.155 -10.199 32 2HD2 LEU 4 HD21 LEU 4 22.781 0.972 -10.019 33 3HD2 LEU 4 HD23 LEU 4 23.415 0.605 -11.621 34 H GLU 5 HN GLU 5 24.385 5.213 -10.007 35 HA GLU 5 HA GLU 5 22.818 6.620 -8.225 36 1HB GLU 5 HB2 GLU 5 21.083 6.602 -10.248 37 2HB GLU 5 HB1 GLU 5 22.616 7.457 -10.364 38 1HG GLU 5 HG2 GLU 5 23.609 5.754 -11.663 39 2HG GLU 5 HG1 GLU 5 22.424 4.552 -11.156 40 H GLU 6 HN GLU 6 21.842 5.568 -6.555 41 HA GLU 6 HA GLU 6 19.463 3.949 -7.242 42 1HB GLU 6 HB2 GLU 6 21.692 2.562 -6.723 43 2HB GLU 6 HB1 GLU 6 21.179 2.852 -5.065 44 1HG GLU 6 HG2 GLU 6 20.037 0.867 -5.571 45 2HG GLU 6 HG1 GLU 6 18.821 2.082 -5.960 46 H GLN 7 HN GLN 7 17.795 4.480 -5.961 47 HA GLN 7 HA GLN 7 18.256 6.388 -3.773 48 1HB GLN 7 HB2 GLN 7 15.763 5.223 -5.022 49 2HB GLN 7 HB1 GLN 7 15.713 6.317 -3.645 50 1HG GLN 7 HG2 GLN 7 16.762 8.083 -4.900 51 2HG GLN 7 HG1 GLN 7 17.166 6.989 -6.220 52 1HE2 GLN 7 HE22 GLN 7 14.161 8.686 -7.426 53 2HE2 GLN 7 HE21 GLN 7 15.816 9.001 -7.220 54 H ASN 8 HN ASN 8 16.252 5.784 -2.003 55 HA ASN 8 HA ASN 8 17.054 3.110 -0.909 56 1HB ASN 8 HB2 ASN 8 16.378 5.499 0.804 57 2HB ASN 8 HB1 ASN 8 17.203 4.016 1.277 58 1HD2 ASN 8 HD22 ASN 8 19.560 6.975 0.451 59 2HD2 ASN 8 HD21 ASN 8 18.054 7.003 1.234 60 H ASN 9 HN ASN 9 15.083 2.386 -2.023 61 HA ASN 9 HA ASN 9 12.545 3.317 -0.796 62 1HB ASN 9 HB2 ASN 9 13.069 2.735 -3.364 63 2HB ASN 9 HB1 ASN 9 12.575 1.133 -2.823 64 1HD2 ASN 9 HD22 ASN 9 9.237 2.298 -1.914 65 2HD2 ASN 9 HD21 ASN 9 10.472 1.315 -1.291 66 H ASP 10 HN ASP 10 11.900 2.327 1.002 67 HA ASP 10 HA ASP 10 12.220 -0.635 1.195 68 1HB ASP 10 HB2 ASP 10 13.426 1.408 2.907 69 2HB ASP 10 HB1 ASP 10 12.474 0.235 3.814 70 H ALA 11 HN ALA 11 10.171 1.917 1.164 71 HA ALA 11 HA ALA 11 8.346 1.008 3.281 72 1HB ALA 11 HB2 ALA 11 8.726 3.444 2.299 73 2HB ALA 11 HB1 ALA 11 7.503 2.925 1.143 74 3HB ALA 11 HB3 ALA 11 7.135 2.942 2.865 75 H LEU 12 HN LEU 12 5.994 1.658 1.548 76 HA LEU 12 HA LEU 12 5.092 -0.895 0.906 77 1HB LEU 12 HB2 LEU 12 4.467 1.727 -0.471 78 2HB LEU 12 HB1 LEU 12 3.565 0.241 -0.749 79 HG LEU 12 HG LEU 12 3.976 1.021 2.096 80 1HD1 LEU 12 HD13 LEU 12 2.349 2.603 0.109 81 2HD1 LEU 12 HD12 LEU 12 1.833 2.490 1.788 82 3HD1 LEU 12 HD11 LEU 12 3.396 3.198 1.390 83 1HD2 LEU 12 HD23 LEU 12 2.678 -0.994 1.222 84 2HD2 LEU 12 HD22 LEU 12 1.783 0.046 2.325 85 3HD2 LEU 12 HD21 LEU 12 1.493 0.143 0.592 86 H SER 13 HN SER 13 4.915 -2.061 -1.095 87 HA SER 13 HA SER 13 7.330 -1.729 -2.766 88 1HB SER 13 HB2 SER 13 5.859 -4.025 -3.574 89 2HB SER 13 HB1 SER 13 7.334 -3.995 -2.588 90 HG SER 13 HG1 SER 13 5.628 -4.879 -1.387 91 HA PRO 14 HA PRO 14 5.327 -0.212 -6.367 92 1HB PRO 14 HB2 PRO 14 6.102 -2.267 -8.210 93 2HB PRO 14 HB1 PRO 14 6.822 -0.670 -8.004 94 1HG PRO 14 HG2 PRO 14 7.899 -3.246 -7.166 95 2HG PRO 14 HG1 PRO 14 8.670 -1.662 -7.064 96 1HD PRO 14 HD1 PRO 14 7.620 -3.206 -4.894 97 2HD PRO 14 HD2 PRO 14 8.254 -1.553 -4.825 98 H ALA 15 HN ALA 15 4.939 -3.591 -5.586 99 HA ALA 15 HA ALA 15 2.725 -4.158 -7.321 100 1HB ALA 15 HB3 ALA 15 4.197 -5.796 -5.962 101 2HB ALA 15 HB2 ALA 15 3.112 -5.441 -4.623 102 3HB ALA 15 HB1 ALA 15 2.481 -6.164 -6.099 103 H ILE 16 HN ILE 16 2.973 -2.189 -4.579 104 HA ILE 16 HA ILE 16 0.576 -2.454 -3.199 105 HB ILE 16 HB ILE 16 2.377 -0.712 -2.802 106 1HG1 ILE 16 HG12 ILE 16 -0.548 0.103 -2.879 107 2HG1 ILE 16 HG11 ILE 16 0.315 -0.610 -1.523 108 1HG2 ILE 16 HG23 ILE 16 2.009 0.012 -5.353 109 2HG2 ILE 16 HG22 ILE 16 0.851 1.112 -4.614 110 3HG2 ILE 16 HG21 ILE 16 2.546 1.168 -4.140 111 1HD1 ILE 16 HD1 ILE 16 1.903 1.516 -1.917 112 2HD1 ILE 16 HD3 ILE 16 0.415 2.186 -2.577 113 3HD1 ILE 16 HD2 ILE 16 0.462 1.616 -0.911 114 NH1 ARG 17 NH2 ARG 17 -3.687 1.635 -6.481 115 NH2 ARG 17 NH1 ARG 17 -4.673 2.046 -8.501 116 H ARG 17 HN ARG 17 1.069 -1.299 -6.446 117 HA ARG 17 HA ARG 17 -1.672 -0.295 -6.718 118 1HB ARG 17 HB2 ARG 17 0.692 -0.590 -8.544 119 2HB ARG 17 HB1 ARG 17 -0.902 -0.320 -9.237 120 1HG ARG 17 HG2 ARG 17 -0.120 1.436 -6.954 121 2HG ARG 17 HG1 ARG 17 0.705 1.713 -8.483 122 1HD ARG 17 HD2 ARG 17 -1.571 2.950 -8.010 123 2HD ARG 17 HD1 ARG 17 -1.285 2.261 -9.606 124 HE ARG 17 HE ARG 17 -2.603 0.238 -8.742 125 1HH1 ARG 17 HH21 ARG 17 -2.900 1.298 -5.965 126 2HH1 ARG 17 HH22 ARG 17 -4.489 1.986 -5.997 127 1HH2 ARG 17 HH11 ARG 17 -4.625 2.016 -9.500 128 2HH2 ARG 17 HH12 ARG 17 -5.491 2.404 -8.052 129 NH1 ARG 18 NH1 ARG 18 -2.941 -4.558 -12.565 130 NH2 ARG 18 NH2 ARG 18 -1.809 -6.132 -13.773 131 H ARG 18 HN ARG 18 0.189 -3.021 -8.040 132 HA ARG 18 HA ARG 18 -2.044 -4.247 -9.359 133 1HB ARG 18 HB2 ARG 18 0.544 -5.436 -8.327 134 2HB ARG 18 HB1 ARG 18 -0.596 -6.294 -9.356 135 1HG ARG 18 HG2 ARG 18 -0.020 -3.673 -10.458 136 2HG ARG 18 HG1 ARG 18 1.472 -4.567 -10.195 137 1HD ARG 18 HD2 ARG 18 0.388 -4.982 -12.453 138 2HD ARG 18 HD1 ARG 18 0.662 -6.440 -11.502 139 HE ARG 18 HE ARG 18 -1.788 -6.248 -10.833 140 1HH1 ARG 18 HH11 ARG 18 -3.092 -4.094 -11.693 141 2HH1 ARG 18 HH12 ARG 18 -3.480 -4.302 -13.368 142 1HH2 ARG 18 HH21 ARG 18 -1.111 -6.848 -13.806 143 2HH2 ARG 18 HH22 ARG 18 -2.329 -5.903 -14.596 144 H LEU 19 HN LEU 19 -1.166 -4.017 -6.080 145 HA LEU 19 HA LEU 19 -2.200 -6.456 -5.037 146 1HB LEU 19 HB2 LEU 19 -0.885 -4.614 -3.818 147 2HB LEU 19 HB1 LEU 19 -2.430 -3.792 -3.637 148 HG LEU 19 HG LEU 19 -3.143 -6.275 -2.815 149 1HD1 LEU 19 HD11 LEU 19 -0.822 -7.126 -3.118 150 2HD1 LEU 19 HD13 LEU 19 -0.246 -5.920 -1.971 151 3HD1 LEU 19 HD12 LEU 19 -1.326 -7.201 -1.432 152 1HD2 LEU 19 HD21 LEU 19 -1.928 -3.955 -1.307 153 2HD2 LEU 19 HD23 LEU 19 -3.625 -4.403 -1.440 154 3HD2 LEU 19 HD22 LEU 19 -2.534 -5.372 -0.454 155 H LEU 20 HN LEU 20 -3.768 -3.708 -6.378 156 HA LEU 20 HA LEU 20 -6.380 -4.411 -5.175 157 1HB LEU 20 HB2 LEU 20 -5.397 -2.158 -6.913 158 2HB LEU 20 HB1 LEU 20 -7.120 -2.436 -6.684 159 HG LEU 20 HG LEU 20 -5.434 -2.442 -4.226 160 1HD1 LEU 20 HD11 LEU 20 -6.066 0.046 -5.847 161 2HD1 LEU 20 HD13 LEU 20 -5.588 0.079 -4.152 162 3HD1 LEU 20 HD12 LEU 20 -4.471 -0.528 -5.371 163 1HD2 LEU 20 HD23 LEU 20 -8.037 -2.682 -4.539 164 2HD2 LEU 20 HD22 LEU 20 -7.419 -1.680 -3.228 165 3HD2 LEU 20 HD21 LEU 20 -7.994 -0.930 -4.715 166 H ALA 21 HN ALA 21 -4.612 -4.749 -8.145 167 HA ALA 21 HA ALA 21 -7.027 -5.687 -9.587 168 1HB ALA 21 HB1 ALA 21 -5.273 -4.173 -10.649 169 2HB ALA 21 HB3 ALA 21 -4.198 -5.567 -10.641 170 3HB ALA 21 HB2 ALA 21 -5.693 -5.613 -11.570 171 H GLU 22 HN GLU 22 -4.455 -6.923 -7.753 172 HA GLU 22 HA GLU 22 -4.302 -9.523 -9.075 173 1HB GLU 22 HB2 GLU 22 -2.453 -8.429 -7.694 174 2HB GLU 22 HB1 GLU 22 -3.391 -8.866 -6.270 175 1HG GLU 22 HG2 GLU 22 -3.428 -11.261 -7.329 176 2HG GLU 22 HG1 GLU 22 -2.066 -10.679 -8.284 177 H HIS 23 HN HIS 23 -5.804 -8.240 -6.136 178 HA HIS 23 HA HIS 23 -7.168 -10.842 -5.704 179 1HB HIS 23 HB2 HIS 23 -7.268 -8.343 -3.996 180 2HB HIS 23 HB1 HIS 23 -7.797 -9.960 -3.536 181 HD1 HIS 23 HD1 HIS 23 -5.549 -11.643 -4.140 182 HD2 HIS 23 HD2 HIS 23 -4.864 -7.871 -2.812 183 HE1 HIS 23 HE1 HIS 23 -3.293 -11.695 -3.246 184 H ASN 24 HN ASN 24 -7.696 -8.183 -7.510 185 HA ASN 24 HA ASN 24 -9.618 -7.252 -8.491 186 1HB ASN 24 HB2 ASN 24 -11.124 -9.634 -7.412 187 2HB ASN 24 HB1 ASN 24 -11.423 -8.733 -8.896 188 1HD2 ASN 24 HD22 ASN 24 -9.190 -11.958 -9.185 189 2HD2 ASN 24 HD21 ASN 24 -10.373 -11.661 -8.005 190 H LEU 25 HN LEU 25 -9.798 -5.477 -7.113 191 HA LEU 25 HA LEU 25 -11.999 -5.696 -5.109 192 1HB LEU 25 HB2 LEU 25 -9.201 -4.745 -4.683 193 2HB LEU 25 HB1 LEU 25 -10.494 -3.886 -3.854 194 HG LEU 25 HG LEU 25 -10.490 -6.887 -3.777 195 1HD1 LEU 25 HD11 LEU 25 -8.747 -5.067 -2.078 196 2HD1 LEU 25 HD13 LEU 25 -9.052 -6.767 -1.731 197 3HD1 LEU 25 HD12 LEU 25 -8.181 -6.308 -3.192 198 1HD2 LEU 25 HD21 LEU 25 -12.272 -5.224 -2.827 199 2HD2 LEU 25 HD23 LEU 25 -11.737 -6.552 -1.801 200 3HD2 LEU 25 HD22 LEU 25 -11.089 -4.933 -1.556 201 H ASP 26 HN ASP 26 -13.523 -4.229 -5.502 202 HA ASP 26 HA ASP 26 -13.007 -2.076 -7.434 203 1HB ASP 26 HB2 ASP 26 -15.401 -3.291 -6.148 204 2HB ASP 26 HB1 ASP 26 -15.541 -1.616 -6.676 205 H ALA 27 HN ALA 27 -11.562 -0.742 -6.255 206 HA ALA 27 HA ALA 27 -11.836 0.249 -3.662 207 1HB ALA 27 HB2 ALA 27 -10.495 1.101 -6.102 208 2HB ALA 27 HB1 ALA 27 -11.013 2.476 -5.130 209 3HB ALA 27 HB3 ALA 27 -9.963 1.247 -4.430 210 H SER 28 HN SER 28 -13.862 0.812 -6.362 211 HA SER 28 HA SER 28 -14.968 3.329 -5.939 212 1HB SER 28 HB2 SER 28 -16.895 2.564 -7.094 213 2HB SER 28 HB1 SER 28 -15.634 1.440 -7.640 214 HG SER 28 HG1 SER 28 -17.792 0.732 -6.481 215 H ALA 29 HN ALA 29 -15.323 0.462 -3.992 216 HA ALA 29 HA ALA 29 -17.409 1.731 -2.322 217 1HB ALA 29 HB1 ALA 29 -16.076 -0.985 -2.190 218 2HB ALA 29 HB3 ALA 29 -17.327 -0.445 -1.075 219 3HB ALA 29 HB2 ALA 29 -17.695 -0.633 -2.787 220 H ILE 30 HN ILE 30 -14.002 1.198 -2.364 221 HA ILE 30 HA ILE 30 -13.717 1.767 0.521 222 HB ILE 30 HB ILE 30 -11.579 1.397 -1.597 223 1HG1 ILE 30 HG12 ILE 30 -12.917 -0.631 -1.468 224 2HG1 ILE 30 HG11 ILE 30 -11.399 -0.924 -0.636 225 1HG2 ILE 30 HG21 ILE 30 -11.526 2.099 1.231 226 2HG2 ILE 30 HG23 ILE 30 -10.626 0.618 0.924 227 3HG2 ILE 30 HG22 ILE 30 -10.213 2.094 0.061 228 1HD1 ILE 30 HD2 ILE 30 -12.752 -0.125 1.499 229 2HD1 ILE 30 HD1 ILE 30 -14.152 -0.549 0.522 230 3HD1 ILE 30 HD3 ILE 30 -12.944 -1.769 0.908 231 H LYS 31 HN LYS 31 -13.662 3.787 1.238 232 HA LYS 31 HA LYS 31 -13.187 6.006 -0.643 233 1HB LYS 31 HB2 LYS 31 -13.446 7.102 1.895 234 2HB LYS 31 HB1 LYS 31 -14.746 6.900 0.726 235 1HG LYS 31 HG2 LYS 31 -15.285 4.691 1.644 236 2HG LYS 31 HG1 LYS 31 -13.916 4.783 2.746 237 1HD LYS 31 HD2 LYS 31 -15.618 5.504 4.157 238 2HD LYS 31 HD1 LYS 31 -15.118 7.052 3.489 239 1HE LYS 31 HE2 LYS 31 -16.875 6.425 1.596 240 2HE LYS 31 HE1 LYS 31 -17.552 5.413 2.866 241 1HZ LYS 31 HZ3 LYS 31 -16.880 8.172 3.545 242 2HZ LYS 31 HZ2 LYS 31 -18.245 7.913 2.570 243 3HZ LYS 31 HZ1 LYS 31 -18.149 7.192 4.105 244 H GLY 32 HN GLY 32 -11.471 7.430 -0.544 245 1HA GLY 32 HA2 GLY 32 -9.101 6.426 0.930 246 2HA GLY 32 HA1 GLY 32 -9.068 7.599 -0.385 247 H THR 33 HN THR 33 -9.057 7.169 2.974 248 HA THR 33 HA THR 33 -9.707 10.042 3.464 249 HB THR 33 HB THR 33 -9.704 9.232 5.930 250 HG1 THR 33 HG1 THR 33 -8.608 7.227 4.760 251 1HG2 THR 33 HG22 THR 33 -11.832 9.458 4.535 252 2HG2 THR 33 HG21 THR 33 -11.617 7.774 4.067 253 3HG2 THR 33 HG23 THR 33 -11.904 8.188 5.754 254 H GLY 34 HN GLY 34 -7.252 9.436 2.231 255 1HA GLY 34 HA2 GLY 34 -5.059 9.126 4.008 256 2HA GLY 34 HA1 GLY 34 -4.972 9.948 2.453 257 H VAL 35 HN VAL 35 -3.385 11.177 3.948 258 HA VAL 35 HA VAL 35 -4.149 12.889 6.017 259 HB VAL 35 HB VAL 35 -2.235 13.476 3.742 260 1HG1 VAL 35 HG13 VAL 35 -2.714 14.799 6.427 261 2HG1 VAL 35 HG12 VAL 35 -1.207 14.991 5.535 262 3HG1 VAL 35 HG11 VAL 35 -2.721 15.556 4.837 263 1HG2 VAL 35 HG22 VAL 35 -1.918 11.395 5.254 264 2HG2 VAL 35 HG21 VAL 35 -0.558 12.505 5.119 265 3HG2 VAL 35 HG23 VAL 35 -1.588 12.546 6.546 266 H GLY 36 HN GLY 36 -4.969 13.055 2.667 267 1HA GLY 36 HA2 GLY 36 -6.538 15.542 3.211 268 2HA GLY 36 HA1 GLY 36 -5.589 15.398 1.736 269 H GLY 37 HN GLY 37 -6.215 12.506 1.530 270 1HA GLY 37 HA2 GLY 37 -8.785 11.659 1.471 271 2HA GLY 37 HA1 GLY 37 -8.801 12.834 0.159 272 NH1 ARG 38 NH1 ARG 38 -0.987 13.987 -3.937 273 NH2 ARG 38 NH2 ARG 38 0.119 14.168 -1.946 274 H ARG 38 HN ARG 38 -5.813 11.987 -0.140 275 HA ARG 38 HA ARG 38 -6.005 10.446 -2.445 276 1HB ARG 38 HB2 ARG 38 -3.795 10.068 -0.420 277 2HB ARG 38 HB1 ARG 38 -3.689 9.904 -2.169 278 1HG ARG 38 HG2 ARG 38 -4.448 12.386 -2.244 279 2HG ARG 38 HG1 ARG 38 -4.014 12.426 -0.539 280 1HD ARG 38 HD2 ARG 38 -1.730 11.662 -1.092 281 2HD ARG 38 HD1 ARG 38 -2.162 11.591 -2.799 282 HE ARG 38 HE ARG 38 -2.638 14.216 -1.619 283 1HH1 ARG 38 HH11 ARG 38 -1.830 13.776 -4.432 284 2HH1 ARG 38 HH12 ARG 38 -0.168 14.263 -4.439 285 1HH2 ARG 38 HH21 ARG 38 0.105 14.093 -0.948 286 2HH2 ARG 38 HH22 ARG 38 0.957 14.447 -2.414 287 H LEU 39 HN LEU 39 -5.658 8.190 -2.878 288 HA LEU 39 HA LEU 39 -6.866 6.458 -0.778 289 1HB LEU 39 HB2 LEU 39 -7.955 6.546 -3.026 290 2HB LEU 39 HB1 LEU 39 -6.475 5.917 -3.734 291 HG LEU 39 HG LEU 39 -6.673 3.882 -2.293 292 1HD1 LEU 39 HD13 LEU 39 -9.025 5.438 -1.280 293 2HD1 LEU 39 HD12 LEU 39 -9.186 3.690 -1.392 294 3HD1 LEU 39 HD11 LEU 39 -7.916 4.393 -0.398 295 1HD2 LEU 39 HD22 LEU 39 -7.690 4.066 -4.617 296 2HD2 LEU 39 HD21 LEU 39 -8.431 2.852 -3.578 297 3HD2 LEU 39 HD23 LEU 39 -9.231 4.400 -3.833 298 H THR 40 HN THR 40 -5.231 5.713 0.485 299 HA THR 40 HA THR 40 -2.768 4.680 -0.831 300 HB THR 40 HB THR 40 -1.662 5.054 1.212 301 HG1 THR 40 HG1 THR 40 -2.970 4.912 3.160 302 1HG2 THR 40 HG23 THR 40 -3.144 7.166 0.495 303 2HG2 THR 40 HG22 THR 40 -4.034 6.747 1.956 304 3HG2 THR 40 HG21 THR 40 -2.322 7.148 2.053 305 NH1 ARG 41 NH2 ARG 41 1.144 -3.280 3.356 306 NH2 ARG 41 NH1 ARG 41 -0.019 -2.529 5.175 307 H ARG 41 HN ARG 41 -2.121 2.897 1.340 308 HA ARG 41 HA ARG 41 -3.851 0.626 0.532 309 1HB ARG 41 HB2 ARG 41 -1.421 0.328 0.340 310 2HB ARG 41 HB1 ARG 41 -1.232 0.682 2.054 311 1HG ARG 41 HG2 ARG 41 -3.228 -1.410 1.522 312 2HG ARG 41 HG1 ARG 41 -1.612 -1.845 0.978 313 1HD ARG 41 HD2 ARG 41 -2.121 -0.691 3.734 314 2HD ARG 41 HD1 ARG 41 -2.177 -2.425 3.419 315 HE ARG 41 HE ARG 41 0.275 -0.906 2.669 316 1HH1 ARG 41 HH21 ARG 41 1.356 -3.199 2.382 317 2HH1 ARG 41 HH22 ARG 41 1.585 -3.987 3.908 318 1HH2 ARG 41 HH11 ARG 41 -0.678 -1.886 5.563 319 2HH2 ARG 41 HH12 ARG 41 0.404 -3.224 5.756 320 H GLU 42 HN GLU 42 -2.950 2.513 3.329 321 HA GLU 42 HA GLU 42 -3.856 0.868 5.423 322 1HB GLU 42 HB2 GLU 42 -3.280 3.670 5.045 323 2HB GLU 42 HB1 GLU 42 -4.710 3.483 6.055 324 1HG GLU 42 HG2 GLU 42 -2.109 1.984 6.519 325 2HG GLU 42 HG1 GLU 42 -2.548 3.471 7.356 326 H ASP 43 HN ASP 43 -5.684 2.814 3.150 327 HA ASP 43 HA ASP 43 -8.222 2.552 4.511 328 1HB ASP 43 HB2 ASP 43 -7.642 3.107 1.589 329 2HB ASP 43 HB1 ASP 43 -9.187 3.365 2.396 330 H VAL 44 HN VAL 44 -6.805 0.895 1.701 331 HA VAL 44 HA VAL 44 -9.008 -1.017 1.571 332 HB VAL 44 HB VAL 44 -6.329 -1.390 0.245 333 1HG1 VAL 44 HG11 VAL 44 -8.601 -2.887 0.202 334 2HG1 VAL 44 HG13 VAL 44 -8.936 -1.783 -1.129 335 3HG1 VAL 44 HG12 VAL 44 -7.490 -2.788 -1.162 336 1HG2 VAL 44 HG23 VAL 44 -8.546 0.545 -0.492 337 2HG2 VAL 44 HG22 VAL 44 -6.857 0.933 -0.178 338 3HG2 VAL 44 HG21 VAL 44 -7.301 0.028 -1.623 339 H GLU 45 HN GLU 45 -6.253 -0.703 3.474 340 HA GLU 45 HA GLU 45 -5.414 -3.412 3.776 341 1HB GLU 45 HB2 GLU 45 -4.070 -1.607 4.672 342 2HB GLU 45 HB1 GLU 45 -5.382 -1.102 5.732 343 1HG GLU 45 HG2 GLU 45 -5.205 -3.088 7.059 344 2HG GLU 45 HG1 GLU 45 -4.182 -3.881 5.863 345 H LYS 46 HN LYS 46 -7.476 -1.527 5.991 346 HA LYS 46 HA LYS 46 -8.345 -3.623 7.623 347 1HB LYS 46 HB2 LYS 46 -10.162 -1.397 6.686 348 2HB LYS 46 HB1 LYS 46 -10.203 -2.239 8.231 349 1HG LYS 46 HG2 LYS 46 -7.803 -1.367 8.581 350 2HG LYS 46 HG1 LYS 46 -8.118 -0.290 7.225 351 1HD LYS 46 HD2 LYS 46 -10.217 0.460 8.468 352 2HD LYS 46 HD1 LYS 46 -9.604 -0.421 9.863 353 1HE LYS 46 HE2 LYS 46 -8.953 1.979 9.933 354 2HE LYS 46 HE1 LYS 46 -7.547 0.927 9.837 355 1HZ LYS 46 HZ2 LYS 46 -8.775 2.043 7.401 356 2HZ LYS 46 HZ1 LYS 46 -7.655 2.942 8.306 357 3HZ LYS 46 HZ3 LYS 46 -7.199 1.454 7.626 358 H HIS 47 HN HIS 47 -8.931 -3.207 4.316 359 HA HIS 47 HA HIS 47 -11.390 -4.864 4.344 360 1HB HIS 47 HB2 HIS 47 -10.820 -2.775 2.794 361 2HB HIS 47 HB1 HIS 47 -10.061 -4.018 1.804 362 HD1 HIS 47 HD1 HIS 47 -13.364 -3.096 3.127 363 HD2 HIS 47 HD2 HIS 47 -11.805 -5.780 0.513 364 HE1 HIS 47 HE1 HIS 47 -15.287 -4.064 2.006 365 H LEU 48 HN LEU 48 -7.997 -5.032 3.547 366 HA LEU 48 HA LEU 48 -8.303 -7.726 2.358 367 1HB LEU 48 HB2 LEU 48 -6.085 -5.731 2.592 368 2HB LEU 48 HB1 LEU 48 -5.667 -7.424 2.358 369 HG LEU 48 HG LEU 48 -7.800 -6.244 0.612 370 1HD1 LEU 48 HD13 LEU 48 -4.880 -5.550 0.582 371 2HD1 LEU 48 HD12 LEU 48 -5.706 -5.762 -0.958 372 3HD1 LEU 48 HD11 LEU 48 -6.267 -4.543 0.182 373 1HD2 LEU 48 HD21 LEU 48 -6.988 -8.696 0.667 374 2HD2 LEU 48 HD23 LEU 48 -7.051 -7.918 -0.911 375 3HD2 LEU 48 HD22 LEU 48 -5.510 -8.098 -0.078 376 H ALA 49 HN ALA 49 -7.907 -6.367 5.394 377 HA ALA 49 HA ALA 49 -6.104 -8.222 6.629 378 1HB ALA 49 HB2 ALA 49 -8.291 -6.428 7.659 379 2HB ALA 49 HB1 ALA 49 -7.445 -7.529 8.743 380 3HB ALA 49 HB3 ALA 49 -6.550 -6.281 7.882 381 H LYS 50 HN LYS 50 -6.673 -9.939 8.134 382 HA LYS 50 HA LYS 50 -8.381 -11.900 7.020 383 1HB LYS 50 HB2 LYS 50 -7.513 -11.620 9.908 384 2HB LYS 50 HB1 LYS 50 -8.120 -13.090 9.157 385 1HG LYS 50 HG2 LYS 50 -6.102 -13.549 8.242 386 2HG LYS 50 HG1 LYS 50 -5.962 -11.921 7.588 387 1HD LYS 50 HD2 LYS 50 -4.157 -12.381 9.219 388 2HD LYS 50 HD1 LYS 50 -5.210 -11.091 9.789 389 1HE LYS 50 HE2 LYS 50 -6.151 -13.752 10.582 390 2HE LYS 50 HE1 LYS 50 -4.551 -13.385 11.213 391 1HZ LYS 50 HZ1 LYS 50 -5.810 -11.095 11.692 392 2HZ LYS 50 HZ3 LYS 50 -7.111 -12.178 11.832 393 3HZ LYS 50 HZ2 LYS 50 -5.733 -12.375 12.805 394 H ALA 51 HN ALA 51 -9.036 -9.327 9.286 395 HA ALA 51 HA ALA 51 -11.632 -10.330 10.114 396 1HB ALA 51 HB3 ALA 51 -10.270 -7.644 10.314 397 2HB ALA 51 HB2 ALA 51 -11.921 -7.893 10.876 398 3HB ALA 51 HB1 ALA 51 -10.596 -8.797 11.604 Raw file had 398 H/Q atoms Start of MODEL 26 1 OH TYR 1 OH TYR 1 25.291 1.725 5.316 2 1H TYR 1 HT1 TYR 1 19.409 -4.185 4.819 3 2H TYR 1 HT3 TYR 1 20.496 -4.751 5.996 4 3H TYR 1 HT2 TYR 1 19.213 -3.733 6.445 5 HA TYR 1 HA TYR 1 20.247 -1.868 5.789 6 1HB TYR 1 HB2 TYR 1 21.857 -2.945 7.321 7 2HB TYR 1 HB1 TYR 1 22.614 -3.757 5.953 8 HD1 TYR 1 HD1 TYR 1 21.670 -0.320 7.107 9 HD2 TYR 1 HD2 TYR 1 24.395 -2.689 4.858 10 HE1 TYR 1 HE1 TYR 1 23.055 1.661 6.698 11 HE2 TYR 1 HE2 TYR 1 25.780 -0.707 4.450 12 HH TYR 1 HH TYR 1 26.094 1.440 4.875 13 H ALA 2 HN ALA 2 20.611 -0.710 3.993 14 HA ALA 2 HA ALA 2 21.123 -2.201 1.481 15 1HB ALA 2 HB3 ALA 2 19.726 0.259 2.219 16 2HB ALA 2 HB2 ALA 2 20.762 0.467 0.811 17 3HB ALA 2 HB1 ALA 2 19.509 -0.769 0.806 18 H SER 3 HN SER 3 22.481 -0.861 -0.161 19 HA SER 3 HA SER 3 25.084 -0.358 1.157 20 1HB SER 3 HB2 SER 3 26.021 -0.496 -1.113 21 2HB SER 3 HB1 SER 3 24.916 -1.862 -0.863 22 HG SER 3 HG1 SER 3 23.289 -0.144 -1.611 23 H LEU 4 HN LEU 4 26.396 1.423 -0.170 24 HA LEU 4 HA LEU 4 24.919 3.924 0.302 25 1HB LEU 4 HB2 LEU 4 27.776 3.187 -0.214 26 2HB LEU 4 HB1 LEU 4 27.262 4.848 -0.491 27 HG LEU 4 HG LEU 4 26.421 3.535 2.064 28 1HD1 LEU 4 HD13 LEU 4 29.228 4.270 1.287 29 2HD1 LEU 4 HD12 LEU 4 28.697 4.583 2.936 30 3HD1 LEU 4 HD11 LEU 4 28.668 2.942 2.298 31 1HD2 LEU 4 HD22 LEU 4 25.882 5.934 1.156 32 2HD2 LEU 4 HD21 LEU 4 26.354 5.757 2.843 33 3HD2 LEU 4 HD23 LEU 4 27.528 6.308 1.652 34 H GLU 5 HN GLU 5 23.455 3.254 -1.577 35 HA GLU 5 HA GLU 5 24.124 4.894 -3.860 36 1HB GLU 5 HB2 GLU 5 25.472 2.763 -4.249 37 2HB GLU 5 HB1 GLU 5 23.931 1.938 -4.449 38 1HG GLU 5 HG2 GLU 5 23.323 3.463 -6.281 39 2HG GLU 5 HG1 GLU 5 24.823 4.359 -6.054 40 H GLU 6 HN GLU 6 22.282 1.865 -3.702 41 HA GLU 6 HA GLU 6 19.854 3.393 -4.475 42 1HB GLU 6 HB2 GLU 6 20.615 1.296 -5.714 43 2HB GLU 6 HB1 GLU 6 20.137 0.393 -4.281 44 1HG GLU 6 HG2 GLU 6 18.071 0.340 -5.248 45 2HG GLU 6 HG1 GLU 6 17.940 2.008 -4.696 46 H GLN 7 HN GLN 7 18.257 3.785 -3.069 47 HA GLN 7 HA GLN 7 18.472 2.609 -0.351 48 1HB GLN 7 HB2 GLN 7 16.775 4.882 -1.416 49 2HB GLN 7 HB1 GLN 7 16.819 4.363 0.265 50 1HG GLN 7 HG2 GLN 7 19.450 4.921 -1.022 51 2HG GLN 7 HG1 GLN 7 18.427 6.315 -0.684 52 1HE2 GLN 7 HE22 GLN 7 20.370 4.514 2.340 53 2HE2 GLN 7 HE21 GLN 7 20.649 4.129 0.710 54 H ASN 8 HN ASN 8 17.703 0.506 -1.146 55 HA ASN 8 HA ASN 8 14.839 0.420 -1.911 56 1HB ASN 8 HB2 ASN 8 16.866 -1.014 -2.887 57 2HB ASN 8 HB1 ASN 8 16.451 -2.064 -1.535 58 1HD2 ASN 8 HD22 ASN 8 13.558 -1.415 -4.399 59 2HD2 ASN 8 HD21 ASN 8 14.661 -0.174 -4.044 60 H ASN 9 HN ASN 9 13.609 -1.484 -0.844 61 HA ASN 9 HA ASN 9 12.627 -2.327 1.118 62 1HB ASN 9 HB2 ASN 9 15.193 -3.078 1.250 63 2HB ASN 9 HB1 ASN 9 15.167 -2.001 2.644 64 1HD2 ASN 9 HD22 ASN 9 13.812 -4.603 4.575 65 2HD2 ASN 9 HD21 ASN 9 14.987 -3.388 4.416 66 H ASP 10 HN ASP 10 12.396 0.433 0.648 67 HA ASP 10 HA ASP 10 11.625 1.348 3.268 68 1HB ASP 10 HB2 ASP 10 13.222 3.265 3.420 69 2HB ASP 10 HB1 ASP 10 14.018 1.700 3.575 70 H ALA 11 HN ALA 11 10.229 1.148 0.930 71 HA ALA 11 HA ALA 11 9.565 3.992 0.429 72 1HB ALA 11 HB3 ALA 11 11.201 3.062 -1.351 73 2HB ALA 11 HB2 ALA 11 9.829 2.111 -1.910 74 3HB ALA 11 HB1 ALA 11 9.743 3.869 -1.921 75 H LEU 12 HN LEU 12 7.856 3.214 -1.824 76 HA LEU 12 HA LEU 12 5.580 2.237 -0.221 77 1HB LEU 12 HB2 LEU 12 5.780 3.297 -3.049 78 2HB LEU 12 HB1 LEU 12 4.273 2.781 -2.302 79 HG LEU 12 HG LEU 12 5.936 4.688 -0.728 80 1HD1 LEU 12 HD11 LEU 12 4.394 5.488 -3.222 81 2HD1 LEU 12 HD13 LEU 12 5.030 6.615 -2.028 82 3HD1 LEU 12 HD12 LEU 12 6.132 5.636 -2.991 83 1HD2 LEU 12 HD21 LEU 12 3.696 3.783 -0.019 84 2HD2 LEU 12 HD23 LEU 12 3.731 5.541 -0.127 85 3HD2 LEU 12 HD22 LEU 12 2.976 4.595 -1.406 86 H SER 13 HN SER 13 4.016 0.812 -1.718 87 HA SER 13 HA SER 13 5.571 -1.631 -2.272 88 1HB SER 13 HB2 SER 13 3.786 -2.457 -1.128 89 2HB SER 13 HB1 SER 13 2.808 -1.015 -1.466 90 HG SER 13 HG1 SER 13 2.273 -1.803 -3.408 91 HA PRO 14 HA PRO 14 5.193 -0.367 -6.647 92 1HB PRO 14 HB2 PRO 14 6.373 -2.860 -7.477 93 2HB PRO 14 HB1 PRO 14 7.079 -1.245 -7.535 94 1HG PRO 14 HG2 PRO 14 7.776 -3.380 -5.736 95 2HG PRO 14 HG1 PRO 14 8.416 -1.736 -5.736 96 1HD PRO 14 HD1 PRO 14 6.557 -2.941 -3.861 97 2HD PRO 14 HD2 PRO 14 7.276 -1.317 -3.802 98 H ALA 15 HN ALA 15 3.943 -3.027 -4.967 99 HA ALA 15 HA ALA 15 2.327 -3.960 -7.283 100 1HB ALA 15 HB3 ALA 15 3.299 -5.158 -4.806 101 2HB ALA 15 HB2 ALA 15 1.582 -5.453 -5.055 102 3HB ALA 15 HB1 ALA 15 2.746 -5.943 -6.282 103 H ILE 16 HN ILE 16 2.161 -1.794 -4.737 104 HA ILE 16 HA ILE 16 -0.427 -1.970 -3.705 105 HB ILE 16 HB ILE 16 1.324 -0.249 -3.115 106 1HG1 ILE 16 HG12 ILE 16 -1.458 0.776 -3.773 107 2HG1 ILE 16 HG11 ILE 16 -1.007 -0.077 -2.302 108 1HG2 ILE 16 HG22 ILE 16 1.482 0.325 -5.696 109 2HG2 ILE 16 HG21 ILE 16 0.186 1.451 -5.305 110 3HG2 ILE 16 HG23 ILE 16 1.741 1.581 -4.489 111 1HD1 ILE 16 HD2 ILE 16 0.769 1.775 -1.987 112 2HD1 ILE 16 HD1 ILE 16 -0.123 2.667 -3.216 113 3HD1 ILE 16 HD3 ILE 16 -0.909 2.225 -1.704 114 NH1 ARG 17 NH1 ARG 17 0.870 4.066 -6.688 115 NH2 ARG 17 NH2 ARG 17 3.078 3.864 -7.245 116 H ARG 17 HN ARG 17 0.603 -0.811 -6.856 117 HA ARG 17 HA ARG 17 -2.038 0.166 -7.610 118 1HB ARG 17 HB2 ARG 17 0.518 -0.362 -9.120 119 2HB ARG 17 HB1 ARG 17 -0.959 0.103 -9.955 120 1HG ARG 17 HG2 ARG 17 -0.884 2.248 -9.162 121 2HG ARG 17 HG1 ARG 17 -0.286 1.748 -7.584 122 1HD ARG 17 HD2 ARG 17 1.964 1.403 -8.522 123 2HD ARG 17 HD1 ARG 17 1.378 1.836 -10.126 124 HE ARG 17 HE ARG 17 1.366 4.118 -9.462 125 1HH1 ARG 17 HH11 ARG 17 -0.090 4.003 -6.958 126 2HH1 ARG 17 HH12 ARG 17 1.111 4.338 -5.756 127 1HH2 ARG 17 HH21 ARG 17 3.771 3.649 -7.933 128 2HH2 ARG 17 HH22 ARG 17 3.355 4.133 -6.323 129 NH1 ARG 18 NH2 ARG 18 -0.578 -7.299 -11.985 130 NH2 ARG 18 NH1 ARG 18 1.661 -7.033 -12.348 131 H ARG 18 HN ARG 18 -0.116 -2.715 -8.376 132 HA ARG 18 HA ARG 18 -2.301 -3.906 -9.911 133 1HB ARG 18 HB2 ARG 18 0.291 -5.108 -8.903 134 2HB ARG 18 HB1 ARG 18 -0.798 -5.874 -10.049 135 1HG ARG 18 HG2 ARG 18 0.237 -3.097 -10.605 136 2HG ARG 18 HG1 ARG 18 1.263 -4.484 -10.940 137 1HD ARG 18 HD2 ARG 18 -1.519 -4.745 -11.938 138 2HD ARG 18 HD1 ARG 18 -0.572 -3.479 -12.711 139 HE ARG 18 HE ARG 18 0.516 -5.219 -13.847 140 1HH1 ARG 18 HH21 ARG 18 -1.506 -6.933 -12.055 141 2HH1 ARG 18 HH22 ARG 18 -0.426 -8.202 -11.581 142 1HH2 ARG 18 HH11 ARG 18 2.412 -6.468 -12.691 143 2HH2 ARG 18 HH12 ARG 18 1.852 -7.931 -11.951 144 H LEU 19 HN LEU 19 -1.735 -3.506 -6.671 145 HA LEU 19 HA LEU 19 -2.415 -6.021 -5.532 146 1HB LEU 19 HB2 LEU 19 -1.618 -3.892 -4.342 147 2HB LEU 19 HB1 LEU 19 -3.295 -3.362 -4.405 148 HG LEU 19 HG LEU 19 -3.658 -5.869 -3.448 149 1HD1 LEU 19 HD12 LEU 19 -1.202 -6.297 -3.422 150 2HD1 LEU 19 HD11 LEU 19 -0.993 -4.935 -2.326 151 3HD1 LEU 19 HD13 LEU 19 -1.892 -6.355 -1.803 152 1HD2 LEU 19 HD23 LEU 19 -2.936 -3.372 -1.878 153 2HD2 LEU 19 HD22 LEU 19 -4.547 -3.852 -2.404 154 3HD2 LEU 19 HD21 LEU 19 -3.705 -4.791 -1.175 155 H LEU 20 HN LEU 20 -4.396 -3.471 -6.899 156 HA LEU 20 HA LEU 20 -6.927 -4.509 -5.988 157 1HB LEU 20 HB2 LEU 20 -6.466 -2.878 -8.492 158 2HB LEU 20 HB1 LEU 20 -7.922 -2.944 -7.504 159 HG LEU 20 HG LEU 20 -5.227 -1.831 -6.650 160 1HD1 LEU 20 HD12 LEU 20 -7.016 -0.581 -8.214 161 2HD1 LEU 20 HD11 LEU 20 -7.777 -0.268 -6.657 162 3HD1 LEU 20 HD13 LEU 20 -6.130 0.279 -6.958 163 1HD2 LEU 20 HD22 LEU 20 -7.781 -2.437 -5.172 164 2HD2 LEU 20 HD21 LEU 20 -6.118 -2.714 -4.664 165 3HD2 LEU 20 HD23 LEU 20 -6.779 -1.082 -4.661 166 H ALA 21 HN ALA 21 -4.729 -5.501 -8.393 167 HA ALA 21 HA ALA 21 -6.807 -6.972 -9.915 168 1HB ALA 21 HB1 ALA 21 -4.667 -5.690 -10.851 169 2HB ALA 21 HB3 ALA 21 -3.896 -7.238 -10.525 170 3HB ALA 21 HB2 ALA 21 -5.266 -7.152 -11.627 171 H GLU 22 HN GLU 22 -4.291 -7.469 -7.578 172 HA GLU 22 HA GLU 22 -4.006 -10.317 -7.928 173 1HB GLU 22 HB2 GLU 22 -2.471 -8.682 -6.642 174 2HB GLU 22 HB1 GLU 22 -3.606 -8.873 -5.311 175 1HG GLU 22 HG2 GLU 22 -3.294 -11.350 -5.441 176 2HG GLU 22 HG1 GLU 22 -2.090 -11.107 -6.703 177 H HIS 23 HN HIS 23 -5.986 -8.319 -5.774 178 HA HIS 23 HA HIS 23 -7.424 -10.763 -4.865 179 1HB HIS 23 HB2 HIS 23 -7.773 -7.937 -3.852 180 2HB HIS 23 HB1 HIS 23 -8.263 -9.431 -3.057 181 HD1 HIS 23 HD1 HIS 23 -5.870 -11.025 -3.011 182 HD2 HIS 23 HD2 HIS 23 -5.549 -7.002 -2.590 183 HE1 HIS 23 HE1 HIS 23 -3.723 -10.679 -1.933 184 H ASN 24 HN ASN 24 -7.724 -8.035 -6.915 185 HA ASN 24 HA ASN 24 -9.417 -7.553 -8.487 186 1HB ASN 24 HB2 ASN 24 -9.819 -10.179 -8.079 187 2HB ASN 24 HB1 ASN 24 -11.307 -9.560 -7.369 188 1HD2 ASN 24 HD22 ASN 24 -11.746 -7.764 -10.738 189 2HD2 ASN 24 HD21 ASN 24 -11.219 -7.161 -9.242 190 H LEU 25 HN LEU 25 -9.195 -6.161 -6.062 191 HA LEU 25 HA LEU 25 -12.008 -5.762 -5.172 192 1HB LEU 25 HB2 LEU 25 -9.326 -5.159 -4.013 193 2HB LEU 25 HB1 LEU 25 -10.656 -4.091 -3.582 194 HG LEU 25 HG LEU 25 -11.098 -7.061 -3.450 195 1HD1 LEU 25 HD13 LEU 25 -8.951 -6.680 -2.268 196 2HD1 LEU 25 HD12 LEU 25 -9.703 -5.403 -1.318 197 3HD1 LEU 25 HD11 LEU 25 -10.235 -7.071 -1.130 198 1HD2 LEU 25 HD22 LEU 25 -12.045 -4.691 -1.795 199 2HD2 LEU 25 HD21 LEU 25 -12.970 -5.481 -3.068 200 3HD2 LEU 25 HD23 LEU 25 -12.582 -6.355 -1.591 201 H ASP 26 HN ASP 26 -13.120 -3.915 -5.592 202 HA ASP 26 HA ASP 26 -11.856 -2.019 -7.494 203 1HB ASP 26 HB2 ASP 26 -14.749 -2.015 -6.638 204 2HB ASP 26 HB1 ASP 26 -14.051 -1.393 -8.130 205 H ALA 27 HN ALA 27 -10.920 -0.271 -6.641 206 HA ALA 27 HA ALA 27 -11.125 0.639 -3.994 207 1HB ALA 27 HB1 ALA 27 -9.551 1.370 -5.973 208 2HB ALA 27 HB3 ALA 27 -10.761 2.626 -6.211 209 3HB ALA 27 HB2 ALA 27 -9.907 2.506 -4.676 210 H SER 28 HN SER 28 -13.235 1.228 -6.706 211 HA SER 28 HA SER 28 -14.653 3.496 -5.899 212 1HB SER 28 HB2 SER 28 -15.750 0.954 -7.151 213 2HB SER 28 HB1 SER 28 -16.608 2.506 -7.094 214 HG SER 28 HG1 SER 28 -14.335 3.228 -7.898 215 H ALA 29 HN ALA 29 -14.732 0.278 -4.560 216 HA ALA 29 HA ALA 29 -17.100 0.782 -2.919 217 1HB ALA 29 HB3 ALA 29 -15.940 -1.496 -3.789 218 2HB ALA 29 HB2 ALA 29 -15.224 -1.398 -2.184 219 3HB ALA 29 HB1 ALA 29 -16.974 -1.437 -2.366 220 H ILE 30 HN ILE 30 -13.622 0.940 -2.540 221 HA ILE 30 HA ILE 30 -13.762 1.360 0.350 222 HB ILE 30 HB ILE 30 -11.429 1.960 -1.478 223 1HG1 ILE 30 HG12 ILE 30 -12.065 -0.281 -2.028 224 2HG1 ILE 30 HG11 ILE 30 -10.728 -0.432 -0.901 225 1HG2 ILE 30 HG22 ILE 30 -11.836 2.122 1.356 226 2HG2 ILE 30 HG21 ILE 30 -10.709 0.808 1.050 227 3HG2 ILE 30 HG23 ILE 30 -10.358 2.422 0.452 228 1HD1 ILE 30 HD3 ILE 30 -12.568 -0.562 0.939 229 2HD1 ILE 30 HD2 ILE 30 -13.678 -0.864 -0.391 230 3HD1 ILE 30 HD1 ILE 30 -12.343 -1.970 -0.090 231 H LYS 31 HN LYS 31 -13.453 3.307 1.443 232 HA LYS 31 HA LYS 31 -14.150 5.709 -0.152 233 1HB LYS 31 HB2 LYS 31 -14.220 6.653 2.330 234 2HB LYS 31 HB1 LYS 31 -15.547 5.687 1.691 235 1HG LYS 31 HG2 LYS 31 -14.843 3.744 2.832 236 2HG LYS 31 HG1 LYS 31 -13.210 4.360 3.061 237 1HD LYS 31 HD2 LYS 31 -15.420 5.961 4.260 238 2HD LYS 31 HD1 LYS 31 -15.064 4.415 5.023 239 1HE LYS 31 HE2 LYS 31 -12.821 5.032 5.491 240 2HE LYS 31 HE1 LYS 31 -12.861 6.368 4.346 241 1HZ LYS 31 HZ1 LYS 31 -14.818 6.507 6.472 242 2HZ LYS 31 HZ3 LYS 31 -13.200 6.641 6.972 243 3HZ LYS 31 HZ2 LYS 31 -13.824 7.722 5.821 244 H GLY 32 HN GLY 32 -11.901 5.640 -1.062 245 1HA GLY 32 HA2 GLY 32 -9.551 6.035 0.429 246 2HA GLY 32 HA1 GLY 32 -9.800 6.688 -1.188 247 H THR 33 HN THR 33 -10.075 7.336 2.240 248 HA THR 33 HA THR 33 -11.130 10.008 1.989 249 HB THR 33 HB THR 33 -9.989 10.154 4.399 250 HG1 THR 33 HG1 THR 33 -8.776 8.195 3.651 251 1HG2 THR 33 HG23 THR 33 -12.311 8.483 3.470 252 2HG2 THR 33 HG22 THR 33 -11.770 8.294 5.135 253 3HG2 THR 33 HG21 THR 33 -12.315 9.867 4.559 254 H GLY 34 HN GLY 34 -7.933 9.240 3.311 255 1HA GLY 34 HA2 GLY 34 -5.927 10.464 3.146 256 2HA GLY 34 HA1 GLY 34 -6.281 10.449 1.420 257 H VAL 35 HN VAL 35 -5.234 12.577 1.438 258 HA VAL 35 HA VAL 35 -6.758 14.755 2.733 259 HB VAL 35 HB VAL 35 -4.399 15.121 0.895 260 1HG1 VAL 35 HG11 VAL 35 -5.763 17.069 1.790 261 2HG1 VAL 35 HG13 VAL 35 -5.257 16.592 3.407 262 3HG1 VAL 35 HG12 VAL 35 -4.058 17.112 2.227 263 1HG2 VAL 35 HG21 VAL 35 -4.501 13.994 3.678 264 2HG2 VAL 35 HG23 VAL 35 -3.437 13.562 2.343 265 3HG2 VAL 35 HG22 VAL 35 -3.164 15.052 3.241 266 H GLY 36 HN GLY 36 -8.693 14.796 1.577 267 1HA GLY 36 HA2 GLY 36 -9.900 16.022 -0.119 268 2HA GLY 36 HA1 GLY 36 -8.455 15.998 -1.126 269 H GLY 37 HN GLY 37 -8.289 13.020 -0.279 270 1HA GLY 37 HA2 GLY 37 -10.195 11.301 -0.969 271 2HA GLY 37 HA1 GLY 37 -9.969 12.072 -2.536 272 NH1 ARG 38 NH2 ARG 38 -6.380 12.327 -4.907 273 NH2 ARG 38 NH1 ARG 38 -7.055 14.239 -3.852 274 H ARG 38 HN ARG 38 -7.017 12.277 -1.292 275 HA ARG 38 HA ARG 38 -5.741 10.459 -2.959 276 1HB ARG 38 HB2 ARG 38 -4.984 12.084 -0.749 277 2HB ARG 38 HB1 ARG 38 -4.312 10.486 -0.472 278 1HG ARG 38 HG2 ARG 38 -2.709 11.753 -1.782 279 2HG ARG 38 HG1 ARG 38 -3.403 10.511 -2.814 280 1HD ARG 38 HD2 ARG 38 -3.426 13.365 -3.201 281 2HD ARG 38 HD1 ARG 38 -4.052 12.116 -4.271 282 HE ARG 38 HE ARG 38 -5.756 13.031 -2.010 283 1HH1 ARG 38 HH21 ARG 38 -5.796 11.516 -4.918 284 2HH1 ARG 38 HH22 ARG 38 -7.017 12.494 -5.659 285 1HH2 ARG 38 HH11 ARG 38 -6.974 14.860 -3.072 286 2HH2 ARG 38 HH12 ARG 38 -7.703 14.439 -4.586 287 H LEU 39 HN LEU 39 -5.030 8.331 -2.797 288 HA LEU 39 HA LEU 39 -6.589 6.663 -0.893 289 1HB LEU 39 HB2 LEU 39 -6.700 6.140 -3.331 290 2HB LEU 39 HB1 LEU 39 -4.968 5.841 -3.323 291 HG LEU 39 HG LEU 39 -5.301 4.036 -1.629 292 1HD1 LEU 39 HD13 LEU 39 -8.090 5.085 -1.788 293 2HD1 LEU 39 HD12 LEU 39 -7.913 3.338 -1.662 294 3HD1 LEU 39 HD11 LEU 39 -7.234 4.383 -0.419 295 1HD2 LEU 39 HD23 LEU 39 -5.308 3.527 -4.068 296 2HD2 LEU 39 HD22 LEU 39 -6.340 2.424 -3.164 297 3HD2 LEU 39 HD21 LEU 39 -7.056 3.740 -4.089 298 H THR 40 HN THR 40 -5.576 5.071 0.391 299 HA THR 40 HA THR 40 -2.609 5.145 0.540 300 HB THR 40 HB THR 40 -2.516 5.878 2.773 301 HG1 THR 40 HG1 THR 40 -3.867 4.923 4.100 302 1HG2 THR 40 HG23 THR 40 -3.750 7.670 1.418 303 2HG2 THR 40 HG22 THR 40 -5.251 6.969 2.015 304 3HG2 THR 40 HG21 THR 40 -4.104 7.684 3.143 305 NH1 ARG 41 NH1 ARG 41 -0.498 -3.378 3.388 306 NH2 ARG 41 NH2 ARG 41 1.032 -4.009 1.811 307 H ARG 41 HN ARG 41 -1.751 3.385 1.920 308 HA ARG 41 HA ARG 41 -3.113 0.895 1.331 309 1HB ARG 41 HB2 ARG 41 -0.614 1.186 1.438 310 2HB ARG 41 HB1 ARG 41 -0.760 1.329 3.186 311 1HG ARG 41 HG2 ARG 41 -0.683 -0.927 3.297 312 2HG ARG 41 HG1 ARG 41 -2.258 -0.958 2.513 313 1HD ARG 41 HD2 ARG 41 -1.109 -0.884 0.288 314 2HD ARG 41 HD1 ARG 41 0.442 -0.971 1.119 315 HE ARG 41 HE ARG 41 -1.305 -3.205 0.621 316 1HH1 ARG 41 HH11 ARG 41 -1.335 -2.884 3.618 317 2HH1 ARG 41 HH12 ARG 41 0.002 -3.873 4.098 318 1HH2 ARG 41 HH21 ARG 41 1.339 -3.988 0.861 319 2HH2 ARG 41 HH22 ARG 41 1.557 -4.514 2.496 320 H GLU 42 HN GLU 42 -2.887 2.995 4.104 321 HA GLU 42 HA GLU 42 -3.941 1.046 5.995 322 1HB GLU 42 HB2 GLU 42 -2.701 3.516 6.205 323 2HB GLU 42 HB1 GLU 42 -4.359 3.857 6.690 324 1HG GLU 42 HG2 GLU 42 -4.252 1.910 8.266 325 2HG GLU 42 HG1 GLU 42 -2.558 1.693 7.835 326 H ASP 43 HN ASP 43 -5.450 1.572 3.491 327 HA ASP 43 HA ASP 43 -8.073 2.256 4.759 328 1HB ASP 43 HB2 ASP 43 -6.836 3.287 2.242 329 2HB ASP 43 HB1 ASP 43 -8.578 3.031 2.264 330 H VAL 44 HN VAL 44 -6.362 0.521 2.213 331 HA VAL 44 HA VAL 44 -8.754 -1.113 1.630 332 HB VAL 44 HB VAL 44 -5.952 -1.304 0.490 333 1HG1 VAL 44 HG12 VAL 44 -8.632 -2.446 -0.369 334 2HG1 VAL 44 HG11 VAL 44 -7.176 -2.495 -1.357 335 3HG1 VAL 44 HG13 VAL 44 -7.230 -3.360 0.176 336 1HG2 VAL 44 HG22 VAL 44 -7.938 0.705 0.153 337 2HG2 VAL 44 HG21 VAL 44 -6.457 0.497 -0.777 338 3HG2 VAL 44 HG23 VAL 44 -7.948 -0.270 -1.313 339 H GLU 45 HN GLU 45 -5.939 -1.211 3.576 340 HA GLU 45 HA GLU 45 -5.512 -4.025 3.759 341 1HB GLU 45 HB2 GLU 45 -3.916 -2.406 4.666 342 2HB GLU 45 HB1 GLU 45 -5.104 -1.871 5.850 343 1HG GLU 45 HG2 GLU 45 -4.637 -4.793 5.813 344 2HG GLU 45 HG1 GLU 45 -3.249 -3.834 6.323 345 H LYS 46 HN LYS 46 -7.330 -1.902 5.971 346 HA LYS 46 HA LYS 46 -8.434 -3.989 7.554 347 1HB LYS 46 HB2 LYS 46 -8.454 -1.428 7.945 348 2HB LYS 46 HB1 LYS 46 -9.915 -1.433 6.963 349 1HG LYS 46 HG2 LYS 46 -10.946 -1.838 8.968 350 2HG LYS 46 HG1 LYS 46 -10.457 -3.500 8.655 351 1HD LYS 46 HD2 LYS 46 -8.278 -2.976 9.854 352 2HD LYS 46 HD1 LYS 46 -8.999 -1.446 10.340 353 1HE LYS 46 HE2 LYS 46 -9.788 -4.241 11.131 354 2HE LYS 46 HE1 LYS 46 -9.521 -2.838 12.158 355 1HZ LYS 46 HZ2 LYS 46 -11.542 -1.960 10.706 356 2HZ LYS 46 HZ1 LYS 46 -11.885 -3.622 10.661 357 3HZ LYS 46 HZ3 LYS 46 -11.755 -2.823 12.154 358 H HIS 47 HN HIS 47 -8.993 -3.244 4.332 359 HA HIS 47 HA HIS 47 -11.765 -4.297 4.345 360 1HB HIS 47 HB2 HIS 47 -10.801 -2.288 2.909 361 2HB HIS 47 HB1 HIS 47 -10.315 -3.590 1.826 362 HD1 HIS 47 HD1 HIS 47 -13.339 -2.058 3.219 363 HD2 HIS 47 HD2 HIS 47 -12.404 -4.933 0.514 364 HE1 HIS 47 HE1 HIS 47 -15.429 -2.557 2.093 365 H LEU 48 HN LEU 48 -8.561 -5.352 3.877 366 HA LEU 48 HA LEU 48 -9.078 -7.489 2.004 367 1HB LEU 48 HB2 LEU 48 -6.851 -6.756 3.854 368 2HB LEU 48 HB1 LEU 48 -6.891 -8.398 3.230 369 HG LEU 48 HG LEU 48 -7.111 -5.942 1.456 370 1HD1 LEU 48 HD12 LEU 48 -4.930 -6.034 2.696 371 2HD1 LEU 48 HD11 LEU 48 -4.656 -7.638 2.020 372 3HD1 LEU 48 HD13 LEU 48 -4.740 -6.236 0.958 373 1HD2 LEU 48 HD21 LEU 48 -7.412 -8.778 1.017 374 2HD2 LEU 48 HD23 LEU 48 -7.536 -7.470 -0.155 375 3HD2 LEU 48 HD22 LEU 48 -5.977 -8.220 0.166 376 H ALA 49 HN ALA 49 -10.863 -8.659 2.695 377 HA ALA 49 HA ALA 49 -10.775 -9.893 5.386 378 1HB ALA 49 HB3 ALA 49 -12.861 -8.890 4.002 379 2HB ALA 49 HB2 ALA 49 -12.948 -10.568 3.477 380 3HB ALA 49 HB1 ALA 49 -13.042 -10.175 5.191 381 H LYS 50 HN LYS 50 -9.439 -11.613 5.449 382 HA LYS 50 HA LYS 50 -8.630 -13.273 3.350 383 1HB LYS 50 HB2 LYS 50 -9.096 -14.040 6.245 384 2HB LYS 50 HB1 LYS 50 -8.164 -14.988 5.092 385 1HG LYS 50 HG2 LYS 50 -6.350 -13.715 5.532 386 2HG LYS 50 HG1 LYS 50 -7.215 -12.303 4.947 387 1HD LYS 50 HD2 LYS 50 -6.506 -11.901 7.251 388 2HD LYS 50 HD1 LYS 50 -8.258 -12.035 7.199 389 1HE LYS 50 HE2 LYS 50 -6.464 -13.558 8.784 390 2HE LYS 50 HE1 LYS 50 -8.202 -13.774 8.638 391 1HZ LYS 50 HZ2 LYS 50 -6.228 -14.970 6.781 392 2HZ LYS 50 HZ1 LYS 50 -6.887 -15.777 8.121 393 3HZ LYS 50 HZ3 LYS 50 -7.894 -15.284 6.849 394 H ALA 51 HN ALA 51 -10.418 -15.107 5.662 395 HA ALA 51 HA ALA 51 -11.727 -16.723 3.761 396 1HB ALA 51 HB2 ALA 51 -11.720 -16.437 6.601 397 2HB ALA 51 HB1 ALA 51 -13.396 -16.533 6.071 398 3HB ALA 51 HB3 ALA 51 -12.266 -17.816 5.651 Raw file had 398 H/Q atoms Start of MODEL 27 1 OH TYR 1 OH TYR 1 20.497 13.683 -13.345 2 1H TYR 1 HT3 TYR 1 19.369 10.509 -7.757 3 2H TYR 1 HT2 TYR 1 19.994 11.232 -9.160 4 3H TYR 1 HT1 TYR 1 19.061 9.818 -9.277 5 HA TYR 1 HA TYR 1 20.864 8.580 -9.123 6 1HB TYR 1 HB2 TYR 1 22.667 10.839 -8.364 7 2HB TYR 1 HB1 TYR 1 22.926 9.542 -9.529 8 HD1 TYR 1 HD1 TYR 1 21.458 9.589 -11.672 9 HD2 TYR 1 HD2 TYR 1 21.937 12.955 -9.117 10 HE1 TYR 1 HE1 TYR 1 20.721 11.068 -13.483 11 HE2 TYR 1 HE2 TYR 1 21.200 14.434 -10.927 12 HH TYR 1 HH TYR 1 20.711 13.260 -14.180 13 H ALA 2 HN ALA 2 19.544 10.059 -6.585 14 HA ALA 2 HA ALA 2 21.536 9.436 -4.533 15 1HB ALA 2 HB3 ALA 2 18.652 10.325 -4.435 16 2HB ALA 2 HB2 ALA 2 19.573 9.950 -2.982 17 3HB ALA 2 HB1 ALA 2 20.087 11.265 -4.035 18 H SER 3 HN SER 3 18.494 8.537 -3.492 19 HA SER 3 HA SER 3 18.934 5.649 -4.082 20 1HB SER 3 HB2 SER 3 18.117 6.396 -1.297 21 2HB SER 3 HB1 SER 3 19.073 5.010 -1.858 22 HG SER 3 HG1 SER 3 19.836 7.661 -1.412 23 H LEU 4 HN LEU 4 16.873 4.831 -2.246 24 HA LEU 4 HA LEU 4 14.593 4.930 -3.889 25 1HB LEU 4 HB2 LEU 4 14.845 4.556 -0.900 26 2HB LEU 4 HB1 LEU 4 13.321 4.364 -1.758 27 HG LEU 4 HG LEU 4 15.720 2.929 -2.834 28 1HD1 LEU 4 HD12 LEU 4 14.119 2.059 -0.402 29 2HD1 LEU 4 HD11 LEU 4 15.238 1.027 -1.286 30 3HD1 LEU 4 HD13 LEU 4 15.836 2.444 -0.429 31 1HD2 LEU 4 HD23 LEU 4 13.216 3.037 -3.703 32 2HD2 LEU 4 HD22 LEU 4 14.106 1.519 -3.761 33 3HD2 LEU 4 HD21 LEU 4 12.954 1.816 -2.462 34 H GLU 5 HN GLU 5 15.928 7.405 -2.000 35 HA GLU 5 HA GLU 5 13.368 8.864 -1.726 36 1HB GLU 5 HB2 GLU 5 15.934 8.920 -0.411 37 2HB GLU 5 HB1 GLU 5 15.528 10.531 -0.993 38 1HG GLU 5 HG2 GLU 5 13.295 10.341 0.096 39 2HG GLU 5 HG1 GLU 5 13.748 8.753 0.713 40 H GLU 6 HN GLU 6 12.769 9.487 -3.773 41 HA GLU 6 HA GLU 6 14.466 11.580 -5.010 42 1HB GLU 6 HB2 GLU 6 13.666 8.989 -6.299 43 2HB GLU 6 HB1 GLU 6 13.860 10.433 -7.287 44 1HG GLU 6 HG2 GLU 6 16.153 10.733 -6.410 45 2HG GLU 6 HG1 GLU 6 15.961 9.300 -5.404 46 H GLN 7 HN GLN 7 11.528 9.706 -5.766 47 HA GLN 7 HA GLN 7 10.153 12.057 -6.778 48 1HB GLN 7 HB2 GLN 7 8.219 10.568 -6.989 49 2HB GLN 7 HB1 GLN 7 9.665 9.763 -7.589 50 1HG GLN 7 HG2 GLN 7 9.874 8.887 -5.116 51 2HG GLN 7 HG1 GLN 7 8.159 9.279 -5.028 52 1HE2 GLN 7 HE22 GLN 7 8.583 5.753 -6.278 53 2HE2 GLN 7 HE21 GLN 7 9.120 6.575 -4.892 54 H ASN 8 HN ASN 8 7.581 11.636 -5.652 55 HA ASN 8 HA ASN 8 7.760 11.904 -2.754 56 1HB ASN 8 HB2 ASN 8 7.502 14.318 -4.523 57 2HB ASN 8 HB1 ASN 8 6.720 14.303 -2.943 58 1HD2 ASN 8 HD22 ASN 8 10.710 14.844 -3.190 59 2HD2 ASN 8 HD21 ASN 8 9.719 14.765 -4.566 60 H ASN 9 HN ASN 9 5.655 12.202 -1.765 61 HA ASN 9 HA ASN 9 3.304 11.980 -1.673 62 1HB ASN 9 HB2 ASN 9 3.613 13.343 -3.974 63 2HB ASN 9 HB1 ASN 9 2.995 11.827 -4.627 64 1HD2 ASN 9 HD22 ASN 9 0.407 14.366 -3.005 65 2HD2 ASN 9 HD21 ASN 9 1.963 14.783 -3.539 66 H ASP 10 HN ASP 10 4.429 10.250 -4.583 67 HA ASP 10 HA ASP 10 2.865 7.887 -3.810 68 1HB ASP 10 HB2 ASP 10 4.692 8.506 -6.138 69 2HB ASP 10 HB1 ASP 10 3.951 6.923 -5.909 70 H ALA 11 HN ALA 11 4.556 8.292 -1.780 71 HA ALA 11 HA ALA 11 7.084 6.880 -2.136 72 1HB ALA 11 HB3 ALA 11 5.685 8.290 0.039 73 2HB ALA 11 HB2 ALA 11 6.663 6.926 0.572 74 3HB ALA 11 HB1 ALA 11 7.403 8.237 -0.341 75 H LEU 12 HN LEU 12 3.885 5.902 -1.769 76 HA LEU 12 HA LEU 12 4.054 3.634 -0.090 77 1HB LEU 12 HB2 LEU 12 2.421 3.981 -2.615 78 2HB LEU 12 HB1 LEU 12 2.144 2.753 -1.387 79 HG LEU 12 HG LEU 12 2.319 5.574 -0.439 80 1HD1 LEU 12 HD12 LEU 12 -0.072 4.450 -1.941 81 2HD1 LEU 12 HD11 LEU 12 -0.070 5.954 -1.027 82 3HD1 LEU 12 HD13 LEU 12 0.931 5.798 -2.466 83 1HD2 LEU 12 HD23 LEU 12 1.919 3.574 1.037 84 2HD2 LEU 12 HD22 LEU 12 0.624 4.765 1.118 85 3HD2 LEU 12 HD21 LEU 12 0.409 3.294 0.177 86 H SER 13 HN SER 13 3.403 1.405 -1.582 87 HA SER 13 HA SER 13 6.034 0.781 -2.764 88 1HB SER 13 HB2 SER 13 5.310 -1.597 -2.541 89 2HB SER 13 HB1 SER 13 5.155 -0.729 -1.001 90 HG SER 13 HG1 SER 13 2.980 -0.239 -1.644 91 HA PRO 14 HA PRO 14 4.420 0.849 -6.921 92 1HB PRO 14 HB2 PRO 14 5.923 -1.344 -7.919 93 2HB PRO 14 HB1 PRO 14 6.328 0.369 -8.044 94 1HG PRO 14 HG2 PRO 14 7.532 -1.674 -6.308 95 2HG PRO 14 HG1 PRO 14 8.096 -0.033 -6.628 96 1HD PRO 14 HD1 PRO 14 6.869 -0.964 -4.228 97 2HD PRO 14 HD2 PRO 14 7.227 0.720 -4.660 98 H ALA 15 HN ALA 15 4.616 -2.170 -5.156 99 HA ALA 15 HA ALA 15 2.915 -3.700 -6.919 100 1HB ALA 15 HB1 ALA 15 4.039 -4.038 -4.184 101 2HB ALA 15 HB3 ALA 15 2.638 -5.019 -4.606 102 3HB ALA 15 HB2 ALA 15 4.109 -5.124 -5.569 103 H ILE 16 HN ILE 16 2.169 -1.083 -5.027 104 HA ILE 16 HA ILE 16 -0.316 -1.929 -3.841 105 HB ILE 16 HB ILE 16 1.095 0.235 -3.419 106 1HG1 ILE 16 HG12 ILE 16 -1.942 0.269 -3.571 107 2HG1 ILE 16 HG11 ILE 16 -0.989 -0.344 -2.226 108 1HG2 ILE 16 HG22 ILE 16 0.696 0.843 -5.937 109 2HG2 ILE 16 HG21 ILE 16 -0.878 1.397 -5.376 110 3HG2 ILE 16 HG23 ILE 16 0.592 2.120 -4.729 111 1HD1 ILE 16 HD3 ILE 16 0.073 1.995 -2.126 112 2HD1 ILE 16 HD2 ILE 16 -1.225 2.513 -3.193 113 3HD1 ILE 16 HD1 ILE 16 -1.598 1.875 -1.595 114 NH1 ARG 17 NH1 ARG 17 -1.368 -0.440 -13.151 115 NH2 ARG 17 NH2 ARG 17 -3.256 0.692 -12.536 116 H ARG 17 HN ARG 17 0.518 -1.779 -7.016 117 HA ARG 17 HA ARG 17 -2.162 -0.880 -7.945 118 1HB ARG 17 HB2 ARG 17 0.490 -1.317 -9.286 119 2HB ARG 17 HB1 ARG 17 -0.984 -1.290 -10.245 120 1HG ARG 17 HG2 ARG 17 -0.658 0.893 -8.241 121 2HG ARG 17 HG1 ARG 17 0.393 0.955 -9.651 122 1HD ARG 17 HD2 ARG 17 -2.560 0.453 -9.997 123 2HD ARG 17 HD1 ARG 17 -1.960 2.098 -9.793 124 HE ARG 17 HE ARG 17 -0.503 1.642 -11.817 125 1HH1 ARG 17 HH11 ARG 17 -0.388 -0.598 -13.033 126 2HH1 ARG 17 HH12 ARG 17 -1.882 -0.965 -13.829 127 1HH2 ARG 17 HH21 ARG 17 -3.689 1.382 -11.956 128 2HH2 ARG 17 HH22 ARG 17 -3.800 0.186 -13.204 129 NH1 ARG 18 NH1 ARG 18 3.679 -7.451 -12.247 130 NH2 ARG 18 NH2 ARG 18 2.070 -8.535 -13.453 131 H ARG 18 HN ARG 18 0.056 -3.499 -8.893 132 HA ARG 18 HA ARG 18 -1.943 -5.173 -10.004 133 1HB ARG 18 HB2 ARG 18 0.637 -6.023 -8.664 134 2HB ARG 18 HB1 ARG 18 -0.299 -6.979 -9.809 135 1HG ARG 18 HG2 ARG 18 0.182 -4.370 -10.933 136 2HG ARG 18 HG1 ARG 18 1.711 -5.057 -10.398 137 1HD ARG 18 HD2 ARG 18 -0.310 -6.536 -12.117 138 2HD ARG 18 HD1 ARG 18 1.112 -5.708 -12.750 139 HE ARG 18 HE ARG 18 1.404 -7.901 -10.741 140 1HH1 ARG 18 HH11 ARG 18 3.924 -6.890 -11.457 141 2HH1 ARG 18 HH12 ARG 18 4.385 -7.742 -12.893 142 1HH2 ARG 18 HH21 ARG 18 1.108 -8.787 -13.567 143 2HH2 ARG 18 HH22 ARG 18 2.749 -8.844 -14.119 144 H LEU 19 HN LEU 19 -1.553 -4.260 -6.820 145 HA LEU 19 HA LEU 19 -2.266 -6.706 -5.469 146 1HB LEU 19 HB2 LEU 19 -1.264 -4.593 -4.433 147 2HB LEU 19 HB1 LEU 19 -2.887 -3.917 -4.490 148 HG LEU 19 HG LEU 19 -3.445 -6.315 -3.364 149 1HD1 LEU 19 HD13 LEU 19 -1.027 -6.951 -3.389 150 2HD1 LEU 19 HD12 LEU 19 -0.677 -5.566 -2.359 151 3HD1 LEU 19 HD11 LEU 19 -1.680 -6.882 -1.755 152 1HD2 LEU 19 HD23 LEU 19 -2.411 -3.845 -1.925 153 2HD2 LEU 19 HD22 LEU 19 -4.068 -4.109 -2.458 154 3HD2 LEU 19 HD21 LEU 19 -3.383 -5.112 -1.184 155 H LEU 20 HN LEU 20 -4.079 -4.222 -7.099 156 HA LEU 20 HA LEU 20 -6.654 -5.013 -5.983 157 1HB LEU 20 HB2 LEU 20 -6.172 -3.469 -8.537 158 2HB LEU 20 HB1 LEU 20 -7.608 -3.437 -7.519 159 HG LEU 20 HG LEU 20 -4.842 -2.473 -6.711 160 1HD1 LEU 20 HD11 LEU 20 -6.149 -1.038 -8.343 161 2HD1 LEU 20 HD13 LEU 20 -7.410 -0.909 -7.121 162 3HD1 LEU 20 HD12 LEU 20 -5.807 -0.253 -6.805 163 1HD2 LEU 20 HD23 LEU 20 -7.412 -2.925 -5.237 164 2HD2 LEU 20 HD22 LEU 20 -5.754 -3.127 -4.677 165 3HD2 LEU 20 HD21 LEU 20 -6.451 -1.513 -4.805 166 H ALA 21 HN ALA 21 -5.235 -5.284 -9.238 167 HA ALA 21 HA ALA 21 -7.191 -6.928 -10.397 168 1HB ALA 21 HB1 ALA 21 -4.624 -6.026 -11.096 169 2HB ALA 21 HB3 ALA 21 -4.543 -7.781 -11.210 170 3HB ALA 21 HB2 ALA 21 -5.753 -6.895 -12.132 171 H GLU 22 HN GLU 22 -4.602 -7.769 -8.192 172 HA GLU 22 HA GLU 22 -4.710 -10.609 -8.516 173 1HB GLU 22 HB2 GLU 22 -3.053 -9.049 -7.162 174 2HB GLU 22 HB1 GLU 22 -4.154 -9.399 -5.834 175 1HG GLU 22 HG2 GLU 22 -3.902 -11.869 -6.442 176 2HG GLU 22 HG1 GLU 22 -2.586 -11.383 -7.506 177 H HIS 23 HN HIS 23 -6.392 -8.441 -6.264 178 HA HIS 23 HA HIS 23 -8.145 -10.715 -5.456 179 1HB HIS 23 HB2 HIS 23 -8.035 -7.964 -4.206 180 2HB HIS 23 HB1 HIS 23 -8.704 -9.439 -3.512 181 HD1 HIS 23 HD1 HIS 23 -6.660 -11.352 -3.490 182 HD2 HIS 23 HD2 HIS 23 -5.552 -7.460 -3.210 183 HE1 HIS 23 HE1 HIS 23 -4.426 -11.406 -2.541 184 H ASN 24 HN ASN 24 -8.123 -8.616 -7.846 185 HA ASN 24 HA ASN 24 -9.761 -7.439 -9.074 186 1HB ASN 24 HB2 ASN 24 -11.379 -9.750 -7.968 187 2HB ASN 24 HB1 ASN 24 -11.874 -8.729 -9.315 188 1HD2 ASN 24 HD22 ASN 24 -9.844 -10.398 -11.657 189 2HD2 ASN 24 HD21 ASN 24 -11.009 -9.197 -11.370 190 H LEU 25 HN LEU 25 -9.363 -6.332 -6.524 191 HA LEU 25 HA LEU 25 -12.104 -5.726 -5.537 192 1HB LEU 25 HB2 LEU 25 -9.359 -5.547 -4.392 193 2HB LEU 25 HB1 LEU 25 -10.547 -4.387 -3.816 194 HG LEU 25 HG LEU 25 -11.072 -7.378 -3.928 195 1HD1 LEU 25 HD13 LEU 25 -9.173 -6.901 -2.413 196 2HD1 LEU 25 HD12 LEU 25 -10.143 -5.688 -1.582 197 3HD1 LEU 25 HD11 LEU 25 -10.599 -7.386 -1.502 198 1HD2 LEU 25 HD23 LEU 25 -12.706 -5.073 -3.383 199 2HD2 LEU 25 HD22 LEU 25 -13.165 -6.770 -3.327 200 3HD2 LEU 25 HD21 LEU 25 -12.519 -5.986 -1.891 201 H ASP 26 HN ASP 26 -13.012 -3.732 -5.732 202 HA ASP 26 HA ASP 26 -11.656 -1.835 -7.543 203 1HB ASP 26 HB2 ASP 26 -14.450 -2.180 -6.514 204 2HB ASP 26 HB1 ASP 26 -13.962 -0.613 -7.156 205 H ALA 27 HN ALA 27 -10.390 -0.300 -6.714 206 HA ALA 27 HA ALA 27 -10.262 0.367 -3.940 207 1HB ALA 27 HB1 ALA 27 -9.019 1.275 -6.425 208 2HB ALA 27 HB3 ALA 27 -9.254 2.585 -5.272 209 3HB ALA 27 HB2 ALA 27 -8.331 1.160 -4.809 210 H SER 28 HN SER 28 -12.313 1.468 -6.486 211 HA SER 28 HA SER 28 -13.074 3.984 -5.266 212 1HB SER 28 HB2 SER 28 -14.225 2.268 -7.465 213 2HB SER 28 HB1 SER 28 -15.102 3.691 -6.868 214 HG SER 28 HG1 SER 28 -13.700 4.420 -8.424 215 H ALA 29 HN ALA 29 -14.036 0.680 -4.877 216 HA ALA 29 HA ALA 29 -16.562 1.280 -3.549 217 1HB ALA 29 HB3 ALA 29 -15.515 -0.969 -4.695 218 2HB ALA 29 HB2 ALA 29 -15.276 -1.315 -2.985 219 3HB ALA 29 HB1 ALA 29 -16.891 -0.972 -3.596 220 H ILE 30 HN ILE 30 -13.296 1.338 -2.643 221 HA ILE 30 HA ILE 30 -13.880 0.886 0.225 222 HB ILE 30 HB ILE 30 -11.250 1.598 -1.106 223 1HG1 ILE 30 HG12 ILE 30 -12.047 -0.490 -2.057 224 2HG1 ILE 30 HG11 ILE 30 -10.773 -0.868 -0.908 225 1HG2 ILE 30 HG22 ILE 30 -12.093 1.186 1.663 226 2HG2 ILE 30 HG21 ILE 30 -10.801 0.084 1.207 227 3HG2 ILE 30 HG23 ILE 30 -10.574 1.820 1.042 228 1HD1 ILE 30 HD2 ILE 30 -12.774 -1.102 0.804 229 2HD1 ILE 30 HD1 ILE 30 -13.745 -1.293 -0.649 230 3HD1 ILE 30 HD3 ILE 30 -12.434 -2.417 -0.311 231 H LYS 31 HN LYS 31 -13.818 2.481 1.762 232 HA LYS 31 HA LYS 31 -14.024 5.245 0.751 233 1HB LYS 31 HB2 LYS 31 -14.348 4.180 3.567 234 2HB LYS 31 HB1 LYS 31 -14.799 5.785 3.005 235 1HG LYS 31 HG2 LYS 31 -16.184 4.395 1.207 236 2HG LYS 31 HG1 LYS 31 -16.099 3.143 2.441 237 1HD LYS 31 HD2 LYS 31 -17.148 5.965 2.838 238 2HD LYS 31 HD1 LYS 31 -18.124 4.501 2.763 239 1HE LYS 31 HE2 LYS 31 -16.135 5.312 4.891 240 2HE LYS 31 HE1 LYS 31 -17.838 4.918 5.089 241 1HZ LYS 31 HZ3 LYS 31 -17.097 2.640 4.148 242 2HZ LYS 31 HZ2 LYS 31 -15.554 3.125 4.666 243 3HZ LYS 31 HZ1 LYS 31 -16.828 3.007 5.784 244 H GLY 32 HN GLY 32 -12.499 6.778 0.999 245 1HA GLY 32 HA2 GLY 32 -9.911 5.963 2.153 246 2HA GLY 32 HA1 GLY 32 -10.215 7.440 1.242 247 H THR 33 HN THR 33 -8.748 7.820 3.394 248 HA THR 33 HA THR 33 -10.580 9.286 5.197 249 HB THR 33 HB THR 33 -9.411 8.311 7.233 250 HG1 THR 33 HG1 THR 33 -8.151 6.459 6.737 251 1HG2 THR 33 HG21 THR 33 -11.570 7.269 6.158 252 2HG2 THR 33 HG23 THR 33 -10.472 6.045 5.530 253 3HG2 THR 33 HG22 THR 33 -10.640 6.269 7.268 254 H GLY 34 HN GLY 34 -8.228 9.604 3.191 255 1HA GLY 34 HA2 GLY 34 -5.969 10.652 4.523 256 2HA GLY 34 HA1 GLY 34 -6.508 11.183 2.931 257 H VAL 35 HN VAL 35 -5.364 12.995 4.642 258 HA VAL 35 HA VAL 35 -7.111 14.409 6.367 259 HB VAL 35 HB VAL 35 -4.858 15.437 4.625 260 1HG1 VAL 35 HG12 VAL 35 -6.706 16.762 6.545 261 2HG1 VAL 35 HG11 VAL 35 -4.997 17.149 6.729 262 3HG1 VAL 35 HG13 VAL 35 -5.809 17.452 5.195 263 1HG2 VAL 35 HG21 VAL 35 -4.353 13.670 6.374 264 2HG2 VAL 35 HG23 VAL 35 -3.516 15.198 6.625 265 3HG2 VAL 35 HG22 VAL 35 -4.933 14.802 7.592 266 H GLY 36 HN GLY 36 -6.735 14.527 2.876 267 1HA GLY 36 HA2 GLY 36 -8.789 16.665 2.698 268 2HA GLY 36 HA1 GLY 36 -7.792 16.094 1.363 269 H GLY 37 HN GLY 37 -8.175 13.375 1.516 270 1HA GLY 37 HA2 GLY 37 -10.450 12.051 1.884 271 2HA GLY 37 HA1 GLY 37 -11.011 13.180 0.655 272 NH1 ARG 38 NH2 ARG 38 -1.666 12.920 -1.060 273 NH2 ARG 38 NH1 ARG 38 -3.089 13.483 -2.758 274 H ARG 38 HN ARG 38 -7.783 11.799 0.770 275 HA ARG 38 HA ARG 38 -8.293 10.573 -1.891 276 1HB ARG 38 HB2 ARG 38 -5.962 10.663 -2.256 277 2HB ARG 38 HB1 ARG 38 -6.312 12.153 -1.387 278 1HG ARG 38 HG2 ARG 38 -5.859 10.643 0.744 279 2HG ARG 38 HG1 ARG 38 -4.957 9.660 -0.404 280 1HD ARG 38 HD2 ARG 38 -4.541 12.626 0.117 281 2HD ARG 38 HD1 ARG 38 -3.460 11.324 0.612 282 HE ARG 38 HE ARG 38 -3.635 10.966 -2.113 283 1HH1 ARG 38 HH21 ARG 38 -1.433 12.306 -0.307 284 2HH1 ARG 38 HH22 ARG 38 -1.072 13.696 -1.275 285 1HH2 ARG 38 HH11 ARG 38 -3.922 13.291 -3.275 286 2HH2 ARG 38 HH12 ARG 38 -2.518 14.267 -3.001 287 H LEU 39 HN LEU 39 -7.289 8.434 -2.307 288 HA LEU 39 HA LEU 39 -7.894 6.619 -0.058 289 1HB LEU 39 HB2 LEU 39 -8.708 6.247 -2.452 290 2HB LEU 39 HB1 LEU 39 -7.042 5.859 -2.856 291 HG LEU 39 HG LEU 39 -7.069 4.111 -1.036 292 1HD1 LEU 39 HD11 LEU 39 -9.738 5.294 -0.630 293 2HD1 LEU 39 HD13 LEU 39 -9.768 3.539 -0.755 294 3HD1 LEU 39 HD12 LEU 39 -8.768 4.318 0.467 295 1HD2 LEU 39 HD21 LEU 39 -7.458 3.541 -3.416 296 2HD2 LEU 39 HD23 LEU 39 -8.388 2.494 -2.349 297 3HD2 LEU 39 HD22 LEU 39 -9.182 3.818 -3.195 298 H THR 40 HN THR 40 -6.420 5.080 0.742 299 HA THR 40 HA THR 40 -3.597 5.299 -0.130 300 HB THR 40 HB THR 40 -2.748 6.042 1.955 301 HG1 THR 40 HG1 THR 40 -4.392 5.869 3.762 302 1HG2 THR 40 HG21 THR 40 -4.308 7.831 1.001 303 2HG2 THR 40 HG23 THR 40 -5.568 7.182 2.047 304 3HG2 THR 40 HG22 THR 40 -4.119 7.894 2.751 305 NH1 ARG 41 NH2 ARG 41 0.347 -0.385 5.528 306 NH2 ARG 41 NH1 ARG 41 2.312 -0.424 4.363 307 H ARG 41 HN ARG 41 -2.478 3.868 1.988 308 HA ARG 41 HA ARG 41 -3.632 1.188 1.450 309 1HB ARG 41 HB2 ARG 41 -1.288 1.263 1.049 310 2HB ARG 41 HB1 ARG 41 -0.983 2.133 2.548 311 1HG ARG 41 HG2 ARG 41 -1.393 0.224 3.881 312 2HG ARG 41 HG1 ARG 41 -2.257 -0.603 2.589 313 1HD ARG 41 HD2 ARG 41 -0.315 -1.292 1.549 314 2HD ARG 41 HD1 ARG 41 0.582 0.142 2.044 315 HE ARG 41 HE ARG 41 0.400 -2.348 3.537 316 1HH1 ARG 41 HH21 ARG 41 -0.622 -0.627 5.582 317 2HH1 ARG 41 HH22 ARG 41 0.779 0.115 6.279 318 1HH2 ARG 41 HH11 ARG 41 2.816 -0.697 3.544 319 2HH2 ARG 41 HH12 ARG 41 2.778 0.075 5.094 320 H GLU 42 HN GLU 42 -3.296 3.520 3.964 321 HA GLU 42 HA GLU 42 -3.682 1.694 6.186 322 1HB GLU 42 HB2 GLU 42 -2.641 3.903 6.497 323 2HB GLU 42 HB1 GLU 42 -4.135 4.685 5.995 324 1HG GLU 42 HG2 GLU 42 -5.197 4.228 7.988 325 2HG GLU 42 HG1 GLU 42 -4.367 2.688 8.195 326 H ASP 43 HN ASP 43 -5.631 2.038 3.756 327 HA ASP 43 HA ASP 43 -8.112 1.967 5.431 328 1HB ASP 43 HB2 ASP 43 -7.700 3.313 2.752 329 2HB ASP 43 HB1 ASP 43 -9.290 3.004 3.447 330 H VAL 44 HN VAL 44 -6.659 1.085 2.319 331 HA VAL 44 HA VAL 44 -8.672 -0.845 1.619 332 HB VAL 44 HB VAL 44 -5.794 -0.508 0.749 333 1HG1 VAL 44 HG11 VAL 44 -7.914 -2.504 -0.065 334 2HG1 VAL 44 HG13 VAL 44 -6.643 -2.022 -1.185 335 3HG1 VAL 44 HG12 VAL 44 -6.225 -2.805 0.336 336 1HG2 VAL 44 HG23 VAL 44 -7.964 1.042 0.200 337 2HG2 VAL 44 HG22 VAL 44 -6.639 0.803 -0.935 338 3HG2 VAL 44 HG21 VAL 44 -8.107 -0.158 -1.082 339 H GLU 45 HN GLU 45 -5.988 -0.917 3.771 340 HA GLU 45 HA GLU 45 -5.547 -3.763 3.807 341 1HB GLU 45 HB2 GLU 45 -4.307 -1.595 4.939 342 2HB GLU 45 HB1 GLU 45 -5.093 -2.322 6.336 343 1HG GLU 45 HG2 GLU 45 -4.122 -4.561 5.509 344 2HG GLU 45 HG1 GLU 45 -3.107 -3.596 4.442 345 H LYS 46 HN LYS 46 -7.331 -1.634 6.039 346 HA LYS 46 HA LYS 46 -8.370 -3.509 7.799 347 1HB LYS 46 HB2 LYS 46 -9.408 -0.946 6.683 348 2HB LYS 46 HB1 LYS 46 -10.542 -1.954 7.573 349 1HG LYS 46 HG2 LYS 46 -9.426 -0.372 9.097 350 2HG LYS 46 HG1 LYS 46 -8.963 -2.023 9.491 351 1HD LYS 46 HD2 LYS 46 -6.859 -1.770 8.272 352 2HD LYS 46 HD1 LYS 46 -7.335 -0.169 7.719 353 1HE LYS 46 HE2 LYS 46 -6.784 -1.028 10.575 354 2HE LYS 46 HE1 LYS 46 -5.859 0.122 9.619 355 1HZ LYS 46 HZ1 LYS 46 -7.813 1.558 9.552 356 2HZ LYS 46 HZ3 LYS 46 -8.663 0.460 10.528 357 3HZ LYS 46 HZ2 LYS 46 -7.301 1.266 11.144 358 H HIS 47 HN HIS 47 -9.179 -3.054 4.458 359 HA HIS 47 HA HIS 47 -11.677 -4.481 4.454 360 1HB HIS 47 HB2 HIS 47 -10.460 -2.996 2.607 361 2HB HIS 47 HB1 HIS 47 -9.882 -4.570 2.067 362 HD1 HIS 47 HD1 HIS 47 -13.210 -3.296 3.158 363 HD2 HIS 47 HD2 HIS 47 -11.610 -5.634 0.253 364 HE1 HIS 47 HE1 HIS 47 -15.101 -3.995 1.807 365 H LEU 48 HN LEU 48 -8.359 -5.497 3.680 366 HA LEU 48 HA LEU 48 -9.255 -8.329 3.694 367 1HB LEU 48 HB2 LEU 48 -6.588 -7.091 2.961 368 2HB LEU 48 HB1 LEU 48 -6.983 -8.801 2.821 369 HG LEU 48 HG LEU 48 -8.869 -6.873 1.541 370 1HD1 LEU 48 HD11 LEU 48 -6.033 -7.389 0.644 371 2HD1 LEU 48 HD13 LEU 48 -7.297 -7.043 -0.531 372 3HD1 LEU 48 HD12 LEU 48 -6.900 -5.858 0.709 373 1HD2 LEU 48 HD23 LEU 48 -9.188 -9.350 1.517 374 2HD2 LEU 48 HD22 LEU 48 -9.001 -8.691 -0.105 375 3HD2 LEU 48 HD21 LEU 48 -7.652 -9.517 0.670 376 H ALA 49 HN ALA 49 -9.141 -9.422 5.548 377 HA ALA 49 HA ALA 49 -7.853 -8.445 7.905 378 1HB ALA 49 HB2 ALA 49 -9.725 -10.110 7.865 379 2HB ALA 49 HB1 ALA 49 -8.585 -11.316 7.278 380 3HB ALA 49 HB3 ALA 49 -8.373 -10.609 8.877 381 H LYS 50 HN LYS 50 -6.465 -10.632 8.926 382 HA LYS 50 HA LYS 50 -3.821 -10.154 8.165 383 1HB LYS 50 HB2 LYS 50 -5.223 -12.382 9.544 384 2HB LYS 50 HB1 LYS 50 -3.599 -12.720 8.954 385 1HG LYS 50 HG2 LYS 50 -2.680 -10.866 10.201 386 2HG LYS 50 HG1 LYS 50 -4.286 -10.278 10.617 387 1HD LYS 50 HD2 LYS 50 -3.267 -11.518 12.508 388 2HD LYS 50 HD1 LYS 50 -4.711 -12.332 11.918 389 1HE LYS 50 HE2 LYS 50 -3.489 -14.046 10.896 390 2HE LYS 50 HE1 LYS 50 -2.040 -13.061 10.752 391 1HZ LYS 50 HZ2 LYS 50 -2.852 -13.462 13.469 392 2HZ LYS 50 HZ1 LYS 50 -2.510 -14.919 12.664 393 3HZ LYS 50 HZ3 LYS 50 -1.334 -13.696 12.742 394 H ALA 51 HN ALA 51 -3.314 -10.133 6.023 395 HA ALA 51 HA ALA 51 -4.193 -12.265 4.223 396 1HB ALA 51 HB1 ALA 51 -2.560 -9.771 3.967 397 2HB ALA 51 HB3 ALA 51 -2.412 -11.003 2.718 398 3HB ALA 51 HB2 ALA 51 -3.979 -10.274 3.054 Raw file had 398 H/Q atoms Start of MODEL 28 1 OH TYR 1 OH TYR 1 27.633 13.841 -8.600 2 1H TYR 1 HT3 TYR 1 25.745 5.860 -10.108 3 2H TYR 1 HT2 TYR 1 26.404 5.909 -8.544 4 3H TYR 1 HT1 TYR 1 24.730 6.096 -8.767 5 HA TYR 1 HA TYR 1 25.171 8.270 -8.617 6 1HB TYR 1 HB2 TYR 1 27.564 7.738 -7.996 7 2HB TYR 1 HB1 TYR 1 27.958 7.817 -9.711 8 HD1 TYR 1 HD1 TYR 1 26.277 9.818 -7.029 9 HD2 TYR 1 HD2 TYR 1 28.499 9.900 -10.655 10 HE1 TYR 1 HE1 TYR 1 26.427 12.261 -6.882 11 HE2 TYR 1 HE2 TYR 1 28.650 12.343 -10.506 12 HH TYR 1 HH TYR 1 26.914 14.149 -8.044 13 H ALA 2 HN ALA 2 24.916 6.373 -11.178 14 HA ALA 2 HA ALA 2 24.584 8.685 -13.021 15 1HB ALA 2 HB1 ALA 2 26.796 7.143 -13.255 16 2HB ALA 2 HB3 ALA 2 25.676 6.214 -14.247 17 3HB ALA 2 HB2 ALA 2 26.006 7.901 -14.633 18 H SER 3 HN SER 3 23.170 6.216 -11.515 19 HA SER 3 HA SER 3 21.528 5.312 -13.826 20 1HB SER 3 HB2 SER 3 20.708 4.126 -11.335 21 2HB SER 3 HB1 SER 3 21.511 3.341 -12.708 22 HG SER 3 HG1 SER 3 23.173 3.300 -11.411 23 H LEU 4 HN LEU 4 19.118 4.858 -12.899 24 HA LEU 4 HA LEU 4 18.086 7.559 -12.329 25 1HB LEU 4 HB2 LEU 4 15.841 6.267 -12.554 26 2HB LEU 4 HB1 LEU 4 16.827 6.484 -13.996 27 HG LEU 4 HG LEU 4 17.458 4.080 -12.371 28 1HD1 LEU 4 HD12 LEU 4 14.830 4.462 -13.833 29 2HD1 LEU 4 HD11 LEU 4 15.513 2.870 -13.518 30 3HD1 LEU 4 HD13 LEU 4 15.070 3.919 -12.175 31 1HD2 LEU 4 HD21 LEU 4 18.446 4.777 -14.630 32 2HD2 LEU 4 HD23 LEU 4 17.835 3.129 -14.542 33 3HD2 LEU 4 HD22 LEU 4 16.880 4.380 -15.331 34 H GLU 5 HN GLU 5 16.331 4.825 -11.162 35 HA GLU 5 HA GLU 5 16.021 5.953 -8.540 36 1HB GLU 5 HB2 GLU 5 14.545 4.218 -9.822 37 2HB GLU 5 HB1 GLU 5 15.627 3.028 -9.106 38 1HG GLU 5 HG2 GLU 5 15.161 4.139 -6.854 39 2HG GLU 5 HG1 GLU 5 13.880 5.041 -7.661 40 H GLU 6 HN GLU 6 17.202 5.716 -6.730 41 HA GLU 6 HA GLU 6 19.169 3.503 -6.552 42 1HB GLU 6 HB2 GLU 6 20.169 5.701 -7.554 43 2HB GLU 6 HB1 GLU 6 20.077 6.292 -5.899 44 1HG GLU 6 HG2 GLU 6 21.367 4.285 -5.149 45 2HG GLU 6 HG1 GLU 6 21.525 3.790 -6.832 46 H GLN 7 HN GLN 7 17.799 6.363 -4.971 47 HA GLN 7 HA GLN 7 18.409 5.381 -2.299 48 1HB GLN 7 HB2 GLN 7 16.687 7.640 -3.324 49 2HB GLN 7 HB1 GLN 7 16.880 7.289 -1.610 50 1HG GLN 7 HG2 GLN 7 18.515 8.988 -2.253 51 2HG GLN 7 HG1 GLN 7 19.369 7.486 -1.906 52 1HE2 GLN 7 HE22 GLN 7 20.942 7.884 -5.042 53 2HE2 GLN 7 HE21 GLN 7 21.133 7.809 -3.357 54 H ASN 8 HN ASN 8 15.253 6.574 -2.579 55 HA ASN 8 HA ASN 8 14.053 3.854 -2.552 56 1HB ASN 8 HB2 ASN 8 14.333 5.620 -0.252 57 2HB ASN 8 HB1 ASN 8 12.646 5.223 -0.570 58 1HD2 ASN 8 HD22 ASN 8 13.125 2.159 1.083 59 2HD2 ASN 8 HD21 ASN 8 12.214 3.583 0.931 60 H ASN 9 HN ASN 9 11.719 3.892 -2.855 61 HA ASN 9 HA ASN 9 10.879 5.587 -4.949 62 1HB ASN 9 HB2 ASN 9 9.401 3.880 -2.965 63 2HB ASN 9 HB1 ASN 9 8.509 4.883 -4.104 64 1HD2 ASN 9 HD22 ASN 9 10.083 3.092 -6.948 65 2HD2 ASN 9 HD21 ASN 9 9.967 4.704 -6.431 66 H ASP 10 HN ASP 10 10.924 7.758 -4.744 67 HA ASP 10 HA ASP 10 9.935 9.012 -2.250 68 1HB ASP 10 HB2 ASP 10 10.592 11.104 -3.847 69 2HB ASP 10 HB1 ASP 10 11.761 10.259 -2.834 70 H ALA 11 HN ALA 11 8.384 7.709 -4.651 71 HA ALA 11 HA ALA 11 6.316 9.865 -4.762 72 1HB ALA 11 HB1 ALA 11 7.597 9.763 -6.908 73 2HB ALA 11 HB3 ALA 11 7.094 8.084 -7.085 74 3HB ALA 11 HB2 ALA 11 5.892 9.370 -7.107 75 H LEU 12 HN LEU 12 5.237 7.595 -6.754 76 HA LEU 12 HA LEU 12 3.663 6.290 -4.603 77 1HB LEU 12 HB2 LEU 12 3.304 6.447 -7.601 78 2HB LEU 12 HB1 LEU 12 2.271 5.474 -6.558 79 HG LEU 12 HG LEU 12 2.705 8.296 -5.714 80 1HD1 LEU 12 HD12 LEU 12 1.039 7.506 -8.127 81 2HD1 LEU 12 HD11 LEU 12 0.910 9.056 -7.300 82 3HD1 LEU 12 HD13 LEU 12 2.406 8.614 -8.117 83 1HD2 LEU 12 HD22 LEU 12 1.240 6.618 -4.534 84 2HD2 LEU 12 HD21 LEU 12 0.377 8.068 -5.037 85 3HD2 LEU 12 HD23 LEU 12 0.213 6.579 -5.963 86 H SER 13 HN SER 13 3.261 3.971 -4.723 87 HA SER 13 HA SER 13 5.721 2.535 -5.482 88 1HB SER 13 HB2 SER 13 3.339 1.688 -3.820 89 2HB SER 13 HB1 SER 13 4.780 0.691 -4.098 90 HG SER 13 HG1 SER 13 5.916 2.751 -3.444 91 HA PRO 14 HA PRO 14 3.422 1.204 -9.179 92 1HB PRO 14 HB2 PRO 14 5.414 -0.781 -9.779 93 2HB PRO 14 HB1 PRO 14 5.119 0.750 -10.605 94 1HG PRO 14 HG2 PRO 14 7.324 0.095 -8.856 95 2HG PRO 14 HG1 PRO 14 7.015 1.633 -9.664 96 1HD PRO 14 HD1 PRO 14 6.720 1.008 -6.857 97 2HD PRO 14 HD2 PRO 14 6.433 2.564 -7.664 98 H ALA 15 HN ALA 15 4.202 -0.456 -6.384 99 HA ALA 15 HA ALA 15 2.995 -3.021 -7.222 100 1HB ALA 15 HB3 ALA 15 5.001 -2.618 -5.546 101 2HB ALA 15 HB2 ALA 15 3.700 -2.394 -4.380 102 3HB ALA 15 HB1 ALA 15 3.846 -3.916 -5.254 103 H ILE 16 HN ILE 16 2.039 -0.053 -5.876 104 HA ILE 16 HA ILE 16 -0.203 -1.056 -4.311 105 HB ILE 16 HB ILE 16 1.060 1.247 -4.160 106 1HG1 ILE 16 HG12 ILE 16 -1.961 1.010 -3.953 107 2HG1 ILE 16 HG11 ILE 16 -0.811 0.547 -2.704 108 1HG2 ILE 16 HG23 ILE 16 0.344 1.682 -6.630 109 2HG2 ILE 16 HG22 ILE 16 -1.225 2.085 -5.939 110 3HG2 ILE 16 HG21 ILE 16 0.204 3.005 -5.476 111 1HD1 ILE 16 HD3 ILE 16 0.036 3.061 -3.082 112 2HD1 ILE 16 HD2 ILE 16 -1.630 3.278 -3.612 113 3HD1 ILE 16 HD1 ILE 16 -1.292 2.697 -1.985 114 NH1 ARG 17 NH1 ARG 17 -0.373 1.167 -13.627 115 NH2 ARG 17 NH2 ARG 17 0.697 -0.783 -13.106 116 H ARG 17 HN ARG 17 0.373 -0.373 -7.624 117 HA ARG 17 HA ARG 17 -2.402 0.072 -8.373 118 1HB ARG 17 HB2 ARG 17 -0.156 -0.859 -10.170 119 2HB ARG 17 HB1 ARG 17 -1.614 0.009 -10.638 120 1HG ARG 17 HG2 ARG 17 -0.777 1.844 -8.984 121 2HG ARG 17 HG1 ARG 17 0.781 1.036 -9.117 122 1HD ARG 17 HD2 ARG 17 -0.857 2.092 -11.450 123 2HD ARG 17 HD1 ARG 17 0.591 2.851 -10.790 124 HE ARG 17 HE ARG 17 1.875 0.883 -11.576 125 1HH1 ARG 17 HH11 ARG 17 -0.568 2.123 -13.405 126 2HH1 ARG 17 HH12 ARG 17 -0.781 0.750 -14.439 127 1HH2 ARG 17 HH21 ARG 17 1.304 -1.290 -12.494 128 2HH2 ARG 17 HH22 ARG 17 0.307 -1.234 -13.910 129 NH1 ARG 18 NH1 ARG 18 0.619 -7.708 -12.915 130 NH2 ARG 18 NH2 ARG 18 2.862 -7.891 -12.518 131 H ARG 18 HN ARG 18 -0.203 -2.695 -8.393 132 HA ARG 18 HA ARG 18 -2.159 -4.490 -9.587 133 1HB ARG 18 HB2 ARG 18 0.570 -4.748 -8.413 134 2HB ARG 18 HB1 ARG 18 -0.414 -6.202 -8.513 135 1HG ARG 18 HG2 ARG 18 -0.597 -6.057 -10.870 136 2HG ARG 18 HG1 ARG 18 -0.115 -4.364 -10.891 137 1HD ARG 18 HD2 ARG 18 2.163 -4.953 -10.246 138 2HD ARG 18 HD1 ARG 18 1.705 -6.642 -10.039 139 HE ARG 18 HE ARG 18 1.951 -5.236 -12.648 140 1HH1 ARG 18 HH11 ARG 18 -0.214 -7.156 -12.883 141 2HH1 ARG 18 HH12 ARG 18 0.586 -8.644 -13.267 142 1HH2 ARG 18 HH21 ARG 18 3.710 -7.474 -12.189 143 2HH2 ARG 18 HH22 ARG 18 2.866 -8.829 -12.863 144 H LEU 19 HN LEU 19 -1.343 -3.470 -6.375 145 HA LEU 19 HA LEU 19 -2.235 -5.527 -4.744 146 1HB LEU 19 HB2 LEU 19 -1.429 -3.202 -4.058 147 2HB LEU 19 HB1 LEU 19 -3.086 -2.661 -4.308 148 HG LEU 19 HG LEU 19 -3.577 -4.837 -2.791 149 1HD1 LEU 19 HD11 LEU 19 -1.149 -5.362 -2.592 150 2HD1 LEU 19 HD13 LEU 19 -0.885 -3.789 -1.846 151 3HD1 LEU 19 HD12 LEU 19 -1.867 -5.000 -1.026 152 1HD2 LEU 19 HD21 LEU 19 -2.763 -2.066 -1.855 153 2HD2 LEU 19 HD23 LEU 19 -4.388 -2.606 -2.266 154 3HD2 LEU 19 HD22 LEU 19 -3.586 -3.241 -0.833 155 H LEU 20 HN LEU 20 -4.108 -3.544 -6.886 156 HA LEU 20 HA LEU 20 -6.689 -4.333 -5.747 157 1HB LEU 20 HB2 LEU 20 -5.913 -2.913 -8.303 158 2HB LEU 20 HB1 LEU 20 -7.582 -3.238 -7.847 159 HG LEU 20 HG LEU 20 -5.840 -1.955 -5.789 160 1HD1 LEU 20 HD13 LEU 20 -6.847 -0.595 -8.305 161 2HD1 LEU 20 HD12 LEU 20 -6.455 0.296 -6.838 162 3HD1 LEU 20 HD11 LEU 20 -5.201 -0.611 -7.679 163 1HD2 LEU 20 HD22 LEU 20 -8.223 -2.546 -5.380 164 2HD2 LEU 20 HD21 LEU 20 -7.961 -0.807 -5.281 165 3HD2 LEU 20 HD23 LEU 20 -8.697 -1.506 -6.720 166 H ALA 21 HN ALA 21 -4.620 -5.326 -8.403 167 HA ALA 21 HA ALA 21 -6.601 -7.199 -9.472 168 1HB ALA 21 HB2 ALA 21 -4.302 -5.980 -10.467 169 2HB ALA 21 HB1 ALA 21 -3.846 -7.672 -10.297 170 3HB ALA 21 HB3 ALA 21 -5.242 -7.231 -11.275 171 H GLU 22 HN GLU 22 -4.327 -7.211 -6.960 172 HA GLU 22 HA GLU 22 -3.744 -10.072 -7.028 173 1HB GLU 22 HB2 GLU 22 -2.163 -8.460 -6.025 174 2HB GLU 22 HB1 GLU 22 -3.362 -8.048 -4.805 175 1HG GLU 22 HG2 GLU 22 -2.844 -9.879 -3.576 176 2HG GLU 22 HG1 GLU 22 -2.991 -10.934 -4.980 177 H HIS 23 HN HIS 23 -5.830 -7.942 -5.110 178 HA HIS 23 HA HIS 23 -7.097 -10.333 -3.871 179 1HB HIS 23 HB2 HIS 23 -7.665 -7.428 -3.251 180 2HB HIS 23 HB1 HIS 23 -8.024 -8.834 -2.252 181 HD1 HIS 23 HD1 HIS 23 -5.542 -10.202 -1.955 182 HD2 HIS 23 HD2 HIS 23 -5.483 -6.155 -2.242 183 HE1 HIS 23 HE1 HIS 23 -3.419 -9.539 -0.985 184 H ASN 24 HN ASN 24 -7.530 -8.205 -6.440 185 HA ASN 24 HA ASN 24 -9.306 -7.958 -7.960 186 1HB ASN 24 HB2 ASN 24 -10.915 -10.025 -6.515 187 2HB ASN 24 HB1 ASN 24 -10.717 -9.775 -8.248 188 1HD2 ASN 24 HD22 ASN 24 -7.187 -11.148 -7.759 189 2HD2 ASN 24 HD21 ASN 24 -7.741 -9.567 -8.029 190 H LEU 25 HN LEU 25 -9.184 -6.334 -5.647 191 HA LEU 25 HA LEU 25 -12.060 -5.999 -4.908 192 1HB LEU 25 HB2 LEU 25 -9.493 -5.084 -3.608 193 2HB LEU 25 HB1 LEU 25 -11.057 -4.446 -3.127 194 HG LEU 25 HG LEU 25 -10.383 -7.413 -3.190 195 1HD1 LEU 25 HD11 LEU 25 -9.021 -6.127 -1.521 196 2HD1 LEU 25 HD13 LEU 25 -10.517 -5.543 -0.802 197 3HD1 LEU 25 HD12 LEU 25 -10.135 -7.261 -0.764 198 1HD2 LEU 25 HD22 LEU 25 -12.826 -5.848 -2.700 199 2HD2 LEU 25 HD21 LEU 25 -12.646 -7.570 -3.014 200 3HD2 LEU 25 HD23 LEU 25 -12.444 -6.947 -1.380 201 H ASP 26 HN ASP 26 -13.013 -3.921 -5.037 202 HA ASP 26 HA ASP 26 -11.835 -2.252 -7.183 203 1HB ASP 26 HB2 ASP 26 -14.566 -2.301 -5.882 204 2HB ASP 26 HB1 ASP 26 -14.092 -1.106 -7.086 205 H ALA 27 HN ALA 27 -11.401 -0.057 -6.937 206 HA ALA 27 HA ALA 27 -10.836 0.766 -4.156 207 1HB ALA 27 HB1 ALA 27 -9.910 1.560 -6.856 208 2HB ALA 27 HB3 ALA 27 -9.989 2.854 -5.664 209 3HB ALA 27 HB2 ALA 27 -9.005 1.428 -5.351 210 H SER 28 HN SER 28 -12.963 1.560 -6.806 211 HA SER 28 HA SER 28 -13.886 4.102 -6.009 212 1HB SER 28 HB2 SER 28 -16.006 3.487 -7.195 213 2HB SER 28 HB1 SER 28 -14.571 3.025 -8.132 214 HG SER 28 HG1 SER 28 -16.222 1.425 -6.489 215 H ALA 29 HN ALA 29 -14.295 1.054 -4.499 216 HA ALA 29 HA ALA 29 -16.611 1.969 -2.899 217 1HB ALA 29 HB2 ALA 29 -15.150 -0.637 -3.218 218 2HB ALA 29 HB1 ALA 29 -16.185 -0.377 -1.818 219 3HB ALA 29 HB3 ALA 29 -16.863 -0.294 -3.442 220 H ILE 30 HN ILE 30 -13.187 1.749 -2.710 221 HA ILE 30 HA ILE 30 -13.178 1.981 0.238 222 HB ILE 30 HB ILE 30 -10.803 2.089 -1.631 223 1HG1 ILE 30 HG12 ILE 30 -11.901 0.042 -2.192 224 2HG1 ILE 30 HG11 ILE 30 -10.625 -0.408 -1.073 225 1HG2 ILE 30 HG23 ILE 30 -11.109 2.322 1.199 226 2HG2 ILE 30 HG22 ILE 30 -10.332 0.776 0.888 227 3HG2 ILE 30 HG21 ILE 30 -9.615 2.259 0.276 228 1HD1 ILE 30 HD1 ILE 30 -12.436 -0.170 0.775 229 2HD1 ILE 30 HD3 ILE 30 -13.596 -0.185 -0.547 230 3HD1 ILE 30 HD2 ILE 30 -12.543 -1.569 -0.284 231 H LYS 31 HN LYS 31 -13.181 3.892 1.233 232 HA LYS 31 HA LYS 31 -13.072 6.365 -0.295 233 1HB LYS 31 HB2 LYS 31 -13.282 5.732 2.648 234 2HB LYS 31 HB1 LYS 31 -13.152 7.387 2.062 235 1HG LYS 31 HG2 LYS 31 -15.157 7.092 0.682 236 2HG LYS 31 HG1 LYS 31 -15.262 5.400 1.157 237 1HD LYS 31 HD2 LYS 31 -16.318 5.939 3.083 238 2HD LYS 31 HD1 LYS 31 -15.071 7.111 3.497 239 1HE LYS 31 HE2 LYS 31 -17.425 7.585 1.638 240 2HE LYS 31 HE1 LYS 31 -17.235 8.248 3.256 241 1HZ LYS 31 HZ2 LYS 31 -15.011 8.767 1.504 242 2HZ LYS 31 HZ1 LYS 31 -16.469 9.469 0.990 243 3HZ LYS 31 HZ3 LYS 31 -15.855 9.820 2.534 244 H GLY 32 HN GLY 32 -10.811 5.608 -1.082 245 1HA GLY 32 HA2 GLY 32 -8.528 5.731 0.587 246 2HA GLY 32 HA1 GLY 32 -8.516 6.105 -1.134 247 H THR 33 HN THR 33 -8.593 7.395 2.070 248 HA THR 33 HA THR 33 -9.103 10.149 1.268 249 HB THR 33 HB THR 33 -8.308 10.620 3.673 250 HG1 THR 33 HG1 THR 33 -7.987 7.824 3.330 251 1HG2 THR 33 HG22 THR 33 -10.739 9.863 2.973 252 2HG2 THR 33 HG21 THR 33 -10.257 8.312 3.652 253 3HG2 THR 33 HG23 THR 33 -10.279 9.749 4.668 254 H GLY 34 HN GLY 34 -6.216 8.598 2.670 255 1HA GLY 34 HA2 GLY 34 -3.955 9.254 2.515 256 2HA GLY 34 HA1 GLY 34 -4.313 9.326 0.792 257 H VAL 35 HN VAL 35 -2.713 11.079 0.799 258 HA VAL 35 HA VAL 35 -3.518 13.597 2.104 259 HB VAL 35 HB VAL 35 -1.229 13.106 0.184 260 1HG1 VAL 35 HG13 VAL 35 -2.298 15.454 1.339 261 2HG1 VAL 35 HG12 VAL 35 -0.845 15.088 2.264 262 3HG1 VAL 35 HG11 VAL 35 -0.748 15.292 0.519 263 1HG2 VAL 35 HG23 VAL 35 -1.317 12.958 3.218 264 2HG2 VAL 35 HG22 VAL 35 -1.089 11.591 2.132 265 3HG2 VAL 35 HG21 VAL 35 0.142 12.846 2.237 266 H GLY 36 HN GLY 36 -5.497 13.995 1.003 267 1HA GLY 36 HA2 GLY 36 -6.468 15.509 -0.609 268 2HA GLY 36 HA1 GLY 36 -5.080 15.235 -1.659 269 H GLY 37 HN GLY 37 -5.013 12.473 -1.733 270 1HA GLY 37 HA2 GLY 37 -7.425 11.099 -2.145 271 2HA GLY 37 HA1 GLY 37 -7.076 11.915 -3.666 272 NH1 ARG 38 NH1 ARG 38 2.573 8.605 -0.668 273 NH2 ARG 38 NH2 ARG 38 2.826 7.087 -2.356 274 H ARG 38 HN ARG 38 -4.960 10.358 -1.273 275 HA ARG 38 HA ARG 38 -3.811 8.713 -3.494 276 1HB ARG 38 HB2 ARG 38 -2.255 10.266 -2.314 277 2HB ARG 38 HB1 ARG 38 -2.585 9.406 -0.815 278 1HG ARG 38 HG2 ARG 38 -1.700 7.336 -1.746 279 2HG ARG 38 HG1 ARG 38 -1.508 8.086 -3.326 280 1HD ARG 38 HD2 ARG 38 0.327 9.353 -2.653 281 2HD ARG 38 HD1 ARG 38 -0.177 9.374 -0.965 282 HE ARG 38 HE ARG 38 0.393 6.710 -1.427 283 1HH1 ARG 38 HH11 ARG 38 1.965 9.108 -0.053 284 2HH1 ARG 38 HH12 ARG 38 3.561 8.747 -0.621 285 1HH2 ARG 38 HH21 ARG 38 2.409 6.451 -3.006 286 2HH2 ARG 38 HH22 ARG 38 3.819 7.203 -2.339 287 H LEU 39 HN LEU 39 -5.117 6.906 -3.441 288 HA LEU 39 HA LEU 39 -6.215 5.619 -1.213 289 1HB LEU 39 HB2 LEU 39 -6.824 4.882 -3.419 290 2HB LEU 39 HB1 LEU 39 -5.159 4.471 -3.807 291 HG LEU 39 HG LEU 39 -5.169 2.616 -2.254 292 1HD1 LEU 39 HD13 LEU 39 -7.766 3.863 -1.334 293 2HD1 LEU 39 HD12 LEU 39 -7.405 2.171 -1.009 294 3HD1 LEU 39 HD11 LEU 39 -6.360 3.433 -0.367 295 1HD2 LEU 39 HD21 LEU 39 -6.696 2.683 -4.507 296 2HD2 LEU 39 HD23 LEU 39 -6.486 1.238 -3.523 297 3HD2 LEU 39 HD22 LEU 39 -7.915 2.245 -3.314 298 H THR 40 HN THR 40 -5.119 5.164 0.604 299 HA THR 40 HA THR 40 -2.300 4.414 0.564 300 HB THR 40 HB THR 40 -2.678 4.136 3.074 301 HG1 THR 40 HG1 THR 40 -5.246 4.488 1.992 302 1HG2 THR 40 HG21 THR 40 -2.240 6.434 1.966 303 2HG2 THR 40 HG23 THR 40 -3.985 6.667 2.024 304 3HG2 THR 40 HG22 THR 40 -3.073 6.474 3.518 305 NH1 ARG 41 NH2 ARG 41 2.407 -3.667 0.743 306 NH2 ARG 41 NH1 ARG 41 1.143 -5.566 0.631 307 H ARG 41 HN ARG 41 -1.773 2.435 2.108 308 HA ARG 41 HA ARG 41 -3.087 0.100 0.826 309 1HB ARG 41 HB2 ARG 41 -0.525 0.471 0.955 310 2HB ARG 41 HB1 ARG 41 -0.684 -0.015 2.639 311 1HG ARG 41 HG2 ARG 41 -1.752 -2.129 1.936 312 2HG ARG 41 HG1 ARG 41 -1.619 -1.643 0.250 313 1HD ARG 41 HD2 ARG 41 0.753 -1.782 0.280 314 2HD ARG 41 HD1 ARG 41 0.816 -1.769 2.040 315 HE ARG 41 HE ARG 41 -0.618 -4.065 1.458 316 1HH1 ARG 41 HH21 ARG 41 2.462 -2.684 0.921 317 2HH1 ARG 41 HH22 ARG 41 3.228 -4.174 0.482 318 1HH2 ARG 41 HH11 ARG 41 0.251 -6.009 0.725 319 2HH2 ARG 41 HH12 ARG 41 1.943 -6.106 0.368 320 H GLU 42 HN GLU 42 -3.223 1.855 3.682 321 HA GLU 42 HA GLU 42 -3.986 -0.476 5.348 322 1HB GLU 42 HB2 GLU 42 -2.964 2.185 5.848 323 2HB GLU 42 HB1 GLU 42 -4.423 1.898 6.790 324 1HG GLU 42 HG2 GLU 42 -2.095 -0.048 6.668 325 2HG GLU 42 HG1 GLU 42 -2.295 1.154 7.939 326 H ASP 43 HN ASP 43 -5.413 1.837 3.334 327 HA ASP 43 HA ASP 43 -7.974 1.991 4.735 328 1HB ASP 43 HB2 ASP 43 -6.862 3.004 2.156 329 2HB ASP 43 HB1 ASP 43 -8.613 2.879 2.303 330 H VAL 44 HN VAL 44 -6.466 -0.162 2.537 331 HA VAL 44 HA VAL 44 -9.051 -1.343 1.688 332 HB VAL 44 HB VAL 44 -6.208 -2.085 0.943 333 1HG1 VAL 44 HG13 VAL 44 -8.930 -3.001 -0.026 334 2HG1 VAL 44 HG12 VAL 44 -7.461 -3.236 -0.970 335 3HG1 VAL 44 HG11 VAL 44 -7.625 -3.997 0.610 336 1HG2 VAL 44 HG21 VAL 44 -7.682 0.170 0.223 337 2HG2 VAL 44 HG23 VAL 44 -6.317 -0.493 -0.671 338 3HG2 VAL 44 HG22 VAL 44 -7.961 -0.947 -1.108 339 H GLU 45 HN GLU 45 -6.681 -1.719 4.083 340 HA GLU 45 HA GLU 45 -6.671 -4.533 4.492 341 1HB GLU 45 HB2 GLU 45 -5.133 -2.989 5.649 342 2HB GLU 45 HB1 GLU 45 -6.486 -2.326 6.561 343 1HG GLU 45 HG2 GLU 45 -6.413 -5.243 6.714 344 2HG GLU 45 HG1 GLU 45 -4.919 -4.521 7.307 345 H LYS 46 HN LYS 46 -8.514 -2.160 6.408 346 HA LYS 46 HA LYS 46 -10.207 -3.952 7.728 347 1HB LYS 46 HB2 LYS 46 -10.013 -1.341 7.868 348 2HB LYS 46 HB1 LYS 46 -11.315 -1.364 6.684 349 1HG LYS 46 HG2 LYS 46 -12.398 -3.104 8.357 350 2HG LYS 46 HG1 LYS 46 -11.321 -2.348 9.524 351 1HD LYS 46 HD2 LYS 46 -12.244 -0.103 8.761 352 2HD LYS 46 HD1 LYS 46 -13.455 -0.995 7.849 353 1HE LYS 46 HE2 LYS 46 -12.991 -1.234 10.840 354 2HE LYS 46 HE1 LYS 46 -14.305 -0.340 10.087 355 1HZ LYS 46 HZ1 LYS 46 -14.169 -2.990 9.083 356 2HZ LYS 46 HZ3 LYS 46 -14.297 -2.995 10.777 357 3HZ LYS 46 HZ2 LYS 46 -15.462 -2.189 9.840 358 H HIS 47 HN HIS 47 -10.054 -3.340 4.407 359 HA HIS 47 HA HIS 47 -12.849 -4.205 3.919 360 1HB HIS 47 HB2 HIS 47 -11.447 -2.348 2.630 361 2HB HIS 47 HB1 HIS 47 -10.904 -3.741 1.699 362 HD1 HIS 47 HD1 HIS 47 -14.031 -1.999 2.574 363 HD2 HIS 47 HD2 HIS 47 -12.767 -4.820 -0.053 364 HE1 HIS 47 HE1 HIS 47 -15.902 -2.326 1.063 365 H LEU 48 HN LEU 48 -9.527 -5.255 3.351 366 HA LEU 48 HA LEU 48 -9.946 -7.529 1.782 367 1HB LEU 48 HB2 LEU 48 -7.958 -6.793 3.879 368 2HB LEU 48 HB1 LEU 48 -8.002 -8.471 3.351 369 HG LEU 48 HG LEU 48 -8.018 -6.283 1.289 370 1HD1 LEU 48 HD12 LEU 48 -5.706 -7.191 2.993 371 2HD1 LEU 48 HD11 LEU 48 -5.427 -6.718 1.320 372 3HD1 LEU 48 HD13 LEU 48 -6.111 -5.563 2.458 373 1HD2 LEU 48 HD21 LEU 48 -8.229 -8.955 1.064 374 2HD2 LEU 48 HD23 LEU 48 -7.391 -7.986 -0.144 375 3HD2 LEU 48 HD22 LEU 48 -6.473 -8.832 1.097 376 H ALA 49 HN ALA 49 -10.868 -6.983 5.060 377 HA ALA 49 HA ALA 49 -12.553 -9.284 5.165 378 1HB ALA 49 HB1 ALA 49 -9.759 -9.712 5.898 379 2HB ALA 49 HB3 ALA 49 -10.863 -10.135 7.202 380 3HB ALA 49 HB2 ALA 49 -11.035 -10.894 5.623 381 H LYS 50 HN LYS 50 -14.111 -8.290 6.299 382 HA LYS 50 HA LYS 50 -13.509 -6.367 8.403 383 1HB LYS 50 HB2 LYS 50 -16.004 -6.392 8.731 384 2HB LYS 50 HB1 LYS 50 -15.502 -6.024 7.085 385 1HG LYS 50 HG2 LYS 50 -15.916 -8.327 6.394 386 2HG LYS 50 HG1 LYS 50 -16.271 -8.798 8.052 387 1HD LYS 50 HD2 LYS 50 -18.325 -7.694 8.069 388 2HD LYS 50 HD1 LYS 50 -17.834 -6.547 6.827 389 1HE LYS 50 HE2 LYS 50 -19.461 -8.207 5.948 390 2HE LYS 50 HE1 LYS 50 -17.909 -8.323 5.127 391 1HZ LYS 50 HZ1 LYS 50 -18.705 -10.031 7.415 392 2HZ LYS 50 HZ3 LYS 50 -18.867 -10.484 5.786 393 3HZ LYS 50 HZ2 LYS 50 -17.324 -10.200 6.440 394 H ALA 51 HN ALA 51 -14.338 -6.594 10.616 395 HA ALA 51 HA ALA 51 -13.437 -9.042 11.826 396 1HB ALA 51 HB2 ALA 51 -13.934 -6.489 12.722 397 2HB ALA 51 HB1 ALA 51 -15.256 -7.398 13.446 398 3HB ALA 51 HB3 ALA 51 -13.589 -7.869 13.761 Raw file had 398 H/Q atoms Start of MODEL 29 1 OH TYR 1 OH TYR 1 21.947 8.823 -10.687 2 1H TYR 1 HT3 TYR 1 24.198 0.997 -10.477 3 2H TYR 1 HT2 TYR 1 22.619 1.060 -11.097 4 3H TYR 1 HT1 TYR 1 23.806 2.118 -11.691 5 HA TYR 1 HA TYR 1 23.794 3.437 -9.827 6 1HB TYR 1 HB2 TYR 1 21.273 2.733 -10.955 7 2HB TYR 1 HB1 TYR 1 21.040 2.936 -9.220 8 HD1 TYR 1 HD1 TYR 1 22.016 5.077 -8.145 9 HD2 TYR 1 HD2 TYR 1 21.505 4.633 -12.344 10 HE1 TYR 1 HE1 TYR 1 22.128 7.511 -8.416 11 HE2 TYR 1 HE2 TYR 1 21.618 7.067 -12.615 12 HH TYR 1 HH TYR 1 21.681 9.033 -11.585 13 H ALA 2 HN ALA 2 23.769 3.653 -7.597 14 HA ALA 2 HA ALA 2 24.376 1.423 -6.009 15 1HB ALA 2 HB2 ALA 2 23.309 4.152 -5.334 16 2HB ALA 2 HB1 ALA 2 23.607 2.963 -4.070 17 3HB ALA 2 HB3 ALA 2 24.933 3.516 -5.088 18 H SER 3 HN SER 3 21.745 3.063 -4.617 19 HA SER 3 HA SER 3 19.922 0.746 -5.108 20 1HB SER 3 HB2 SER 3 21.235 1.120 -2.713 21 2HB SER 3 HB1 SER 3 19.682 1.930 -2.427 22 HG SER 3 HG1 SER 3 20.146 -0.666 -2.553 23 H LEU 4 HN LEU 4 17.735 1.237 -5.173 24 HA LEU 4 HA LEU 4 16.932 3.735 -6.159 25 1HB LEU 4 HB2 LEU 4 14.610 3.041 -5.489 26 2HB LEU 4 HB1 LEU 4 15.491 1.807 -6.383 27 HG LEU 4 HG LEU 4 16.065 1.559 -3.560 28 1HD1 LEU 4 HD11 LEU 4 13.136 1.496 -4.367 29 2HD1 LEU 4 HD13 LEU 4 13.771 0.912 -2.832 30 3HD1 LEU 4 HD12 LEU 4 13.869 2.624 -3.231 31 1HD2 LEU 4 HD22 LEU 4 14.581 -0.205 -5.542 32 2HD2 LEU 4 HD21 LEU 4 16.319 -0.219 -5.258 33 3HD2 LEU 4 HD23 LEU 4 15.216 -0.735 -3.987 34 H GLU 5 HN GLU 5 17.882 2.990 -3.021 35 HA GLU 5 HA GLU 5 16.200 4.920 -1.625 36 1HB GLU 5 HB2 GLU 5 17.412 2.846 -0.648 37 2HB GLU 5 HB1 GLU 5 18.836 3.879 -0.607 38 1HG GLU 5 HG2 GLU 5 17.550 5.557 0.717 39 2HG GLU 5 HG1 GLU 5 16.167 4.466 0.722 40 H GLU 6 HN GLU 6 17.056 6.363 -3.655 41 HA GLU 6 HA GLU 6 18.577 8.484 -2.413 42 1HB GLU 6 HB2 GLU 6 20.296 6.659 -3.170 43 2HB GLU 6 HB1 GLU 6 19.987 7.291 -4.782 44 1HG GLU 6 HG2 GLU 6 20.343 9.629 -3.508 45 2HG GLU 6 HG1 GLU 6 21.315 8.609 -2.451 46 H GLN 7 HN GLN 7 16.339 7.434 -4.467 47 HA GLN 7 HA GLN 7 16.413 9.957 -6.056 48 1HB GLN 7 HB2 GLN 7 16.652 7.263 -7.062 49 2HB GLN 7 HB1 GLN 7 15.202 8.026 -7.700 50 1HG GLN 7 HG2 GLN 7 17.136 8.511 -9.154 51 2HG GLN 7 HG1 GLN 7 16.557 9.992 -8.397 52 1HE2 GLN 7 HE22 GLN 7 19.894 10.559 -7.395 53 2HE2 GLN 7 HE21 GLN 7 18.576 11.102 -8.316 54 H ASN 8 HN ASN 8 14.632 7.615 -4.316 55 HA ASN 8 HA ASN 8 12.012 8.556 -5.240 56 1HB ASN 8 HB2 ASN 8 11.121 6.792 -4.042 57 2HB ASN 8 HB1 ASN 8 12.756 6.182 -4.275 58 1HD2 ASN 8 HD22 ASN 8 11.456 6.703 -0.557 59 2HD2 ASN 8 HD21 ASN 8 10.454 6.584 -1.921 60 H ASN 9 HN ASN 9 10.807 10.110 -4.314 61 HA ASN 9 HA ASN 9 11.974 11.552 -2.005 62 1HB ASN 9 HB2 ASN 9 10.936 12.541 -4.262 63 2HB ASN 9 HB1 ASN 9 9.453 12.465 -3.312 64 1HD2 ASN 9 HD22 ASN 9 10.325 15.191 -1.260 65 2HD2 ASN 9 HD21 ASN 9 9.167 14.016 -1.662 66 H ASP 10 HN ASP 10 8.655 10.650 -2.938 67 HA ASP 10 HA ASP 10 8.200 9.410 -0.319 68 1HB ASP 10 HB2 ASP 10 6.858 12.011 -1.091 69 2HB ASP 10 HB1 ASP 10 6.270 10.960 0.195 70 H ALA 11 HN ALA 11 7.991 8.871 -3.276 71 HA ALA 11 HA ALA 11 5.219 8.652 -3.985 72 1HB ALA 11 HB2 ALA 11 7.782 7.493 -4.977 73 2HB ALA 11 HB1 ALA 11 6.288 6.701 -5.469 74 3HB ALA 11 HB3 ALA 11 6.551 8.400 -5.850 75 H LEU 12 HN LEU 12 3.833 6.854 -3.922 76 HA LEU 12 HA LEU 12 4.070 5.211 -1.553 77 1HB LEU 12 HB2 LEU 12 2.176 5.001 -3.909 78 2HB LEU 12 HB1 LEU 12 1.996 4.133 -2.389 79 HG LEU 12 HG LEU 12 2.377 7.082 -2.192 80 1HD1 LEU 12 HD13 LEU 12 -0.205 5.798 -3.151 81 2HD1 LEU 12 HD12 LEU 12 -0.036 7.476 -2.646 82 3HD1 LEU 12 HD11 LEU 12 0.802 6.901 -4.083 83 1HD2 LEU 12 HD23 LEU 12 2.033 5.493 -0.252 84 2HD2 LEU 12 HD22 LEU 12 0.854 6.797 -0.326 85 3HD2 LEU 12 HD21 LEU 12 0.414 5.182 -0.870 86 H SER 13 HN SER 13 3.150 2.719 -2.418 87 HA SER 13 HA SER 13 5.653 1.534 -3.270 88 1HB SER 13 HB2 SER 13 3.209 0.634 -2.022 89 2HB SER 13 HB1 SER 13 3.689 -0.466 -3.329 90 HG SER 13 HG1 SER 13 4.897 -1.042 -1.570 91 HA PRO 14 HA PRO 14 4.572 1.807 -7.653 92 1HB PRO 14 HB2 PRO 14 6.398 -0.268 -8.397 93 2HB PRO 14 HB1 PRO 14 6.600 1.473 -8.595 94 1HG PRO 14 HG2 PRO 14 7.924 -0.273 -6.684 95 2HG PRO 14 HG1 PRO 14 8.186 1.454 -6.937 96 1HD PRO 14 HD1 PRO 14 6.853 0.196 -4.723 97 2HD PRO 14 HD2 PRO 14 7.048 1.935 -5.023 98 H ALA 15 HN ALA 15 4.523 -1.019 -5.690 99 HA ALA 15 HA ALA 15 3.033 -2.576 -7.732 100 1HB ALA 15 HB2 ALA 15 4.887 -3.576 -6.273 101 2HB ALA 15 HB1 ALA 15 3.740 -3.479 -4.940 102 3HB ALA 15 HB3 ALA 15 3.375 -4.476 -6.344 103 H ILE 16 HN ILE 16 1.946 -0.173 -6.319 104 HA ILE 16 HA ILE 16 -0.089 -1.212 -4.495 105 HB ILE 16 HB ILE 16 0.794 1.070 -4.226 106 1HG1 ILE 16 HG12 ILE 16 -2.051 1.462 -5.109 107 2HG1 ILE 16 HG11 ILE 16 -1.721 0.327 -3.806 108 1HG2 ILE 16 HG21 ILE 16 1.176 1.498 -6.655 109 2HG2 ILE 16 HG23 ILE 16 -0.562 1.626 -6.888 110 3HG2 ILE 16 HG22 ILE 16 0.280 2.802 -5.885 111 1HD1 ILE 16 HD2 ILE 16 -0.836 3.232 -3.871 112 2HD1 ILE 16 HD1 ILE 16 -2.164 2.590 -2.910 113 3HD1 ILE 16 HD3 ILE 16 -0.511 2.094 -2.567 114 NH1 ARG 17 NH2 ARG 17 0.398 -0.695 -12.974 115 NH2 ARG 17 NH1 ARG 17 1.228 1.269 -13.793 116 H ARG 17 HN ARG 17 0.160 -0.473 -7.888 117 HA ARG 17 HA ARG 17 -2.693 -0.493 -8.414 118 1HB ARG 17 HB2 ARG 17 -0.275 -0.808 -10.202 119 2HB ARG 17 HB1 ARG 17 -1.925 -0.791 -10.814 120 1HG ARG 17 HG2 ARG 17 -2.267 1.432 -9.716 121 2HG ARG 17 HG1 ARG 17 -0.577 1.418 -9.225 122 1HD ARG 17 HD2 ARG 17 -1.570 1.276 -12.094 123 2HD ARG 17 HD1 ARG 17 -0.877 2.702 -11.324 124 HE ARG 17 HE ARG 17 1.225 1.244 -11.030 125 1HH1 ARG 17 HH21 ARG 17 0.002 -1.206 -12.210 126 2HH1 ARG 17 HH22 ARG 17 0.556 -1.150 -13.850 127 1HH2 ARG 17 HH11 ARG 17 1.454 2.232 -13.644 128 2HH2 ARG 17 HH12 ARG 17 1.400 0.848 -14.683 129 NH1 ARG 18 NH1 ARG 18 2.638 -4.905 -13.796 130 NH2 ARG 18 NH2 ARG 18 0.469 -5.491 -14.209 131 H ARG 18 HN ARG 18 -0.115 -2.837 -9.168 132 HA ARG 18 HA ARG 18 -1.798 -4.930 -10.051 133 1HB ARG 18 HB2 ARG 18 0.752 -5.346 -8.484 134 2HB ARG 18 HB1 ARG 18 0.071 -6.388 -9.728 135 1HG ARG 18 HG2 ARG 18 0.278 -4.264 -11.254 136 2HG ARG 18 HG1 ARG 18 1.426 -3.716 -10.038 137 1HD ARG 18 HD2 ARG 18 2.902 -4.900 -11.356 138 2HD ARG 18 HD1 ARG 18 2.323 -6.247 -10.378 139 HE ARG 18 HE ARG 18 1.094 -7.035 -12.261 140 1HH1 ARG 18 HH11 ARG 18 3.433 -4.936 -13.190 141 2HH1 ARG 18 HH12 ARG 18 2.692 -4.414 -14.665 142 1HH2 ARG 18 HH21 ARG 18 -0.362 -5.962 -13.913 143 2HH2 ARG 18 HH22 ARG 18 0.486 -5.010 -15.086 144 H LEU 19 HN LEU 19 -1.171 -3.748 -6.867 145 HA LEU 19 HA LEU 19 -1.774 -5.982 -5.264 146 1HB LEU 19 HB2 LEU 19 -1.075 -3.661 -4.494 147 2HB LEU 19 HB1 LEU 19 -2.753 -3.176 -4.699 148 HG LEU 19 HG LEU 19 -3.117 -5.438 -3.249 149 1HD1 LEU 19 HD13 LEU 19 -0.657 -5.815 -3.091 150 2HD1 LEU 19 HD12 LEU 19 -0.487 -4.256 -2.290 151 3HD1 LEU 19 HD11 LEU 19 -1.383 -5.555 -1.508 152 1HD2 LEU 19 HD22 LEU 19 -2.415 -2.692 -2.154 153 2HD2 LEU 19 HD21 LEU 19 -4.007 -3.203 -2.706 154 3HD2 LEU 19 HD23 LEU 19 -3.295 -3.938 -1.273 155 H LEU 20 HN LEU 20 -3.958 -3.752 -6.915 156 HA LEU 20 HA LEU 20 -6.365 -4.956 -5.830 157 1HB LEU 20 HB2 LEU 20 -5.804 -3.049 -8.092 158 2HB LEU 20 HB1 LEU 20 -7.423 -3.682 -7.816 159 HG LEU 20 HG LEU 20 -5.965 -2.608 -5.442 160 1HD1 LEU 20 HD11 LEU 20 -6.905 -0.978 -7.796 161 2HD1 LEU 20 HD13 LEU 20 -7.019 -0.313 -6.169 162 3HD1 LEU 20 HD12 LEU 20 -5.451 -0.776 -6.824 163 1HD2 LEU 20 HD21 LEU 20 -8.384 -3.621 -5.659 164 2HD2 LEU 20 HD23 LEU 20 -8.143 -2.183 -4.672 165 3HD2 LEU 20 HD22 LEU 20 -8.793 -2.033 -6.301 166 H ALA 21 HN ALA 21 -4.162 -5.867 -8.236 167 HA ALA 21 HA ALA 21 -6.121 -7.395 -9.820 168 1HB ALA 21 HB2 ALA 21 -3.688 -6.276 -10.427 169 2HB ALA 21 HB1 ALA 21 -3.265 -7.973 -10.227 170 3HB ALA 21 HB3 ALA 21 -4.493 -7.504 -11.398 171 H GLU 22 HN GLU 22 -3.870 -7.898 -7.227 172 HA GLU 22 HA GLU 22 -3.894 -10.817 -7.467 173 1HB GLU 22 HB2 GLU 22 -1.945 -9.596 -6.537 174 2HB GLU 22 HB1 GLU 22 -2.943 -9.060 -5.190 175 1HG GLU 22 HG2 GLU 22 -3.170 -11.257 -4.331 176 2HG GLU 22 HG1 GLU 22 -2.676 -11.997 -5.852 177 H HIS 23 HN HIS 23 -6.048 -8.537 -6.329 178 HA HIS 23 HA HIS 23 -7.458 -10.609 -4.706 179 1HB HIS 23 HB2 HIS 23 -7.462 -7.695 -3.932 180 2HB HIS 23 HB1 HIS 23 -7.940 -9.084 -2.961 181 HD1 HIS 23 HD1 HIS 23 -5.665 -10.800 -2.930 182 HD2 HIS 23 HD2 HIS 23 -5.046 -6.792 -3.066 183 HE1 HIS 23 HE1 HIS 23 -3.403 -10.491 -2.107 184 H ASN 24 HN ASN 24 -7.545 -8.186 -7.099 185 HA ASN 24 HA ASN 24 -9.313 -7.270 -8.352 186 1HB ASN 24 HB2 ASN 24 -9.733 -9.377 -9.246 187 2HB ASN 24 HB1 ASN 24 -10.147 -10.070 -7.680 188 1HD2 ASN 24 HD22 ASN 24 -13.563 -9.265 -7.928 189 2HD2 ASN 24 HD21 ASN 24 -12.324 -9.952 -6.994 190 H LEU 25 HN LEU 25 -9.844 -5.547 -6.977 191 HA LEU 25 HA LEU 25 -12.419 -5.915 -5.535 192 1HB LEU 25 HB2 LEU 25 -9.817 -5.034 -4.367 193 2HB LEU 25 HB1 LEU 25 -11.275 -4.218 -3.816 194 HG LEU 25 HG LEU 25 -11.227 -7.223 -3.955 195 1HD1 LEU 25 HD13 LEU 25 -10.126 -5.506 -1.705 196 2HD1 LEU 25 HD12 LEU 25 -10.418 -7.239 -1.598 197 3HD1 LEU 25 HD11 LEU 25 -9.198 -6.620 -2.705 198 1HD2 LEU 25 HD22 LEU 25 -13.203 -5.483 -3.368 199 2HD2 LEU 25 HD21 LEU 25 -13.084 -7.060 -2.591 200 3HD2 LEU 25 HD23 LEU 25 -12.480 -5.625 -1.768 201 H ASP 26 HN ASP 26 -13.384 -3.758 -4.955 202 HA ASP 26 HA ASP 26 -12.889 -1.849 -7.195 203 1HB ASP 26 HB2 ASP 26 -15.258 -2.880 -5.926 204 2HB ASP 26 HB1 ASP 26 -15.222 -1.126 -5.760 205 H ALA 27 HN ALA 27 -11.268 -0.534 -6.433 206 HA ALA 27 HA ALA 27 -11.017 0.413 -3.755 207 1HB ALA 27 HB2 ALA 27 -9.874 1.113 -6.393 208 2HB ALA 27 HB1 ALA 27 -9.848 2.403 -5.196 209 3HB ALA 27 HB3 ALA 27 -9.066 0.865 -4.849 210 H SER 28 HN SER 28 -13.122 1.335 -6.310 211 HA SER 28 HA SER 28 -13.670 4.035 -5.680 212 1HB SER 28 HB2 SER 28 -16.054 3.398 -6.544 213 2HB SER 28 HB1 SER 28 -14.690 3.174 -7.656 214 HG SER 28 HG1 SER 28 -15.882 1.250 -5.945 215 H ALA 29 HN ALA 29 -15.106 1.076 -4.353 216 HA ALA 29 HA ALA 29 -16.929 2.389 -2.578 217 1HB ALA 29 HB1 ALA 29 -15.812 -0.345 -2.875 218 2HB ALA 29 HB3 ALA 29 -16.450 0.063 -1.286 219 3HB ALA 29 HB2 ALA 29 -17.486 0.170 -2.705 220 H ILE 30 HN ILE 30 -13.547 1.530 -2.308 221 HA ILE 30 HA ILE 30 -13.421 2.172 0.546 222 HB ILE 30 HB ILE 30 -11.139 1.833 -1.421 223 1HG1 ILE 30 HG12 ILE 30 -12.533 -0.152 -1.543 224 2HG1 ILE 30 HG11 ILE 30 -11.113 -0.550 -0.590 225 1HG2 ILE 30 HG21 ILE 30 -11.304 2.353 1.446 226 2HG2 ILE 30 HG23 ILE 30 -10.429 0.864 1.116 227 3HG2 ILE 30 HG22 ILE 30 -9.899 2.374 0.390 228 1HD1 ILE 30 HD3 ILE 30 -12.626 0.164 1.455 229 2HD1 ILE 30 HD2 ILE 30 -13.949 -0.115 0.329 230 3HD1 ILE 30 HD1 ILE 30 -12.846 -1.425 0.733 231 H LYS 31 HN LYS 31 -13.197 4.155 1.365 232 HA LYS 31 HA LYS 31 -12.700 6.413 -0.472 233 1HB LYS 31 HB2 LYS 31 -13.356 6.375 2.485 234 2HB LYS 31 HB1 LYS 31 -13.289 7.814 1.474 235 1HG LYS 31 HG2 LYS 31 -15.327 7.397 0.558 236 2HG LYS 31 HG1 LYS 31 -14.972 5.686 0.342 237 1HD LYS 31 HD2 LYS 31 -15.432 5.271 2.725 238 2HD LYS 31 HD1 LYS 31 -15.729 6.986 2.981 239 1HE LYS 31 HE2 LYS 31 -17.341 5.079 1.262 240 2HE LYS 31 HE1 LYS 31 -17.882 5.928 2.704 241 1HZ LYS 31 HZ3 LYS 31 -17.077 7.958 1.166 242 2HZ LYS 31 HZ2 LYS 31 -17.638 6.873 -0.014 243 3HZ LYS 31 HZ1 LYS 31 -18.674 7.385 1.230 244 H GLY 32 HN GLY 32 -10.812 7.455 -0.640 245 1HA GLY 32 HA2 GLY 32 -8.605 6.641 1.186 246 2HA GLY 32 HA1 GLY 32 -8.393 7.380 -0.398 247 H THR 33 HN THR 33 -9.171 7.969 2.959 248 HA THR 33 HA THR 33 -9.601 10.810 2.704 249 HB THR 33 HB THR 33 -9.345 10.826 5.186 250 HG1 THR 33 HG1 THR 33 -8.371 8.230 4.544 251 1HG2 THR 33 HG21 THR 33 -11.420 9.699 4.061 252 2HG2 THR 33 HG23 THR 33 -10.625 8.179 4.458 253 3HG2 THR 33 HG22 THR 33 -11.092 9.291 5.741 254 H GLY 34 HN GLY 34 -6.969 9.227 1.843 255 1HA GLY 34 HA2 GLY 34 -4.729 10.207 3.154 256 2HA GLY 34 HA1 GLY 34 -4.787 10.010 1.404 257 H VAL 35 HN VAL 35 -3.317 12.046 2.656 258 HA VAL 35 HA VAL 35 -4.787 14.535 2.719 259 HB VAL 35 HB VAL 35 -1.819 14.184 2.251 260 1HG1 VAL 35 HG12 VAL 35 -2.877 16.470 1.982 261 2HG1 VAL 35 HG11 VAL 35 -3.376 16.371 3.667 262 3HG1 VAL 35 HG13 VAL 35 -1.664 16.384 3.256 263 1HG2 VAL 35 HG22 VAL 35 -3.474 14.061 4.786 264 2HG2 VAL 35 HG21 VAL 35 -2.318 12.871 4.195 265 3HG2 VAL 35 HG23 VAL 35 -1.751 14.424 4.802 266 H GLY 36 HN GLY 36 -5.911 14.016 0.608 267 1HA GLY 36 HA2 GLY 36 -5.754 15.639 -1.420 268 2HA GLY 36 HA1 GLY 36 -4.248 14.789 -1.751 269 H GLY 37 HN GLY 37 -7.027 13.137 -0.447 270 1HA GLY 37 HA2 GLY 37 -8.426 11.500 -1.383 271 2HA GLY 37 HA1 GLY 37 -8.177 12.293 -2.935 272 NH1 ARG 38 NH2 ARG 38 -0.841 10.039 -5.387 273 NH2 ARG 38 NH1 ARG 38 -2.464 11.390 -6.258 274 H ARG 38 HN ARG 38 -5.509 11.111 -1.023 275 HA ARG 38 HA ARG 38 -4.762 9.305 -3.229 276 1HB ARG 38 HB2 ARG 38 -3.277 9.635 -0.625 277 2HB ARG 38 HB1 ARG 38 -2.634 9.158 -2.192 278 1HG ARG 38 HG2 ARG 38 -3.711 11.892 -1.430 279 2HG ARG 38 HG1 ARG 38 -2.037 11.485 -1.791 280 1HD ARG 38 HD2 ARG 38 -4.392 11.574 -3.686 281 2HD ARG 38 HD1 ARG 38 -2.848 12.413 -3.820 282 HE ARG 38 HE ARG 38 -2.980 9.434 -4.028 283 1HH1 ARG 38 HH21 ARG 38 -0.533 9.435 -4.651 284 2HH1 ARG 38 HH22 ARG 38 -0.247 10.213 -6.172 285 1HH2 ARG 38 HH11 ARG 38 -3.372 11.801 -6.176 286 2HH2 ARG 38 HH12 ARG 38 -1.897 11.587 -7.058 287 H LEU 39 HN LEU 39 -5.257 7.211 -3.260 288 HA LEU 39 HA LEU 39 -6.523 5.978 -0.924 289 1HB LEU 39 HB2 LEU 39 -7.471 5.426 -3.061 290 2HB LEU 39 HB1 LEU 39 -5.900 4.989 -3.716 291 HG LEU 39 HG LEU 39 -5.773 3.023 -2.306 292 1HD1 LEU 39 HD12 LEU 39 -8.154 4.293 -0.942 293 2HD1 LEU 39 HD11 LEU 39 -7.838 2.567 -0.793 294 3HD1 LEU 39 HD13 LEU 39 -6.650 3.732 -0.217 295 1HD2 LEU 39 HD23 LEU 39 -7.586 3.307 -4.313 296 2HD2 LEU 39 HD22 LEU 39 -7.319 1.789 -3.461 297 3HD2 LEU 39 HD21 LEU 39 -8.654 2.837 -2.994 298 H THR 40 HN THR 40 -5.172 5.406 0.683 299 HA THR 40 HA THR 40 -2.487 4.355 0.068 300 HB THR 40 HB THR 40 -2.012 4.674 2.386 301 HG1 THR 40 HG1 THR 40 -4.163 4.956 3.651 302 1HG2 THR 40 HG22 THR 40 -2.760 6.864 1.293 303 2HG2 THR 40 HG21 THR 40 -4.365 6.550 1.949 304 3HG2 THR 40 HG23 THR 40 -3.003 6.802 3.036 305 NH1 ARG 41 NH2 ARG 41 0.983 -3.074 -0.476 306 NH2 ARG 41 NH1 ARG 41 2.373 -3.198 1.334 307 H ARG 41 HN ARG 41 -1.837 2.404 1.536 308 HA ARG 41 HA ARG 41 -3.669 0.214 0.804 309 1HB ARG 41 HB2 ARG 41 -1.082 0.233 0.558 310 2HB ARG 41 HB1 ARG 41 -1.068 -0.121 2.281 311 1HG ARG 41 HG2 ARG 41 -2.930 -1.919 1.435 312 2HG ARG 41 HG1 ARG 41 -1.906 -1.835 0.006 313 1HD ARG 41 HD2 ARG 41 -1.049 -2.509 2.839 314 2HD ARG 41 HD1 ARG 41 -0.989 -3.562 1.426 315 HE ARG 41 HE ARG 41 0.732 -1.134 1.737 316 1HH1 ARG 41 HH21 ARG 41 0.138 -2.730 -0.884 317 2HH1 ARG 41 HH22 ARG 41 1.602 -3.646 -1.015 318 1HH2 ARG 41 HH11 ARG 41 2.568 -2.948 2.282 319 2HH2 ARG 41 HH12 ARG 41 3.015 -3.774 0.826 320 H GLU 42 HN GLU 42 -3.246 2.221 3.427 321 HA GLU 42 HA GLU 42 -3.850 0.203 5.488 322 1HB GLU 42 HB2 GLU 42 -3.742 3.222 5.711 323 2HB GLU 42 HB1 GLU 42 -3.766 2.079 7.050 324 1HG GLU 42 HG2 GLU 42 -1.664 1.208 5.394 325 2HG GLU 42 HG1 GLU 42 -1.509 2.963 5.442 326 H ASP 43 HN ASP 43 -5.600 1.845 3.202 327 HA ASP 43 HA ASP 43 -8.003 2.207 4.897 328 1HB ASP 43 HB2 ASP 43 -7.245 2.971 2.095 329 2HB ASP 43 HB1 ASP 43 -8.946 2.915 2.549 330 H VAL 44 HN VAL 44 -6.761 0.146 2.350 331 HA VAL 44 HA VAL 44 -9.315 -1.288 2.073 332 HB VAL 44 HB VAL 44 -6.658 -2.180 0.961 333 1HG1 VAL 44 HG11 VAL 44 -9.538 -2.395 0.014 334 2HG1 VAL 44 HG13 VAL 44 -8.140 -3.035 -0.844 335 3HG1 VAL 44 HG12 VAL 44 -8.590 -3.698 0.724 336 1HG2 VAL 44 HG23 VAL 44 -8.526 -0.016 -0.059 337 2HG2 VAL 44 HG22 VAL 44 -6.826 0.166 0.366 338 3HG2 VAL 44 HG21 VAL 44 -7.284 -0.775 -1.050 339 H GLU 45 HN GLU 45 -6.641 -1.391 4.131 340 HA GLU 45 HA GLU 45 -6.309 -4.162 4.625 341 1HB GLU 45 HB2 GLU 45 -4.815 -2.506 5.606 342 2HB GLU 45 HB1 GLU 45 -6.138 -1.830 6.550 343 1HG GLU 45 HG2 GLU 45 -5.594 -4.763 6.818 344 2HG GLU 45 HG1 GLU 45 -4.477 -3.646 7.598 345 H LYS 46 HN LYS 46 -8.523 -1.850 6.164 346 HA LYS 46 HA LYS 46 -9.828 -3.917 7.744 347 1HB LYS 46 HB2 LYS 46 -11.147 -1.296 7.154 348 2HB LYS 46 HB1 LYS 46 -11.081 -2.195 8.666 349 1HG LYS 46 HG2 LYS 46 -8.563 -1.708 8.679 350 2HG LYS 46 HG1 LYS 46 -8.879 -0.561 7.381 351 1HD LYS 46 HD2 LYS 46 -9.151 0.866 9.177 352 2HD LYS 46 HD1 LYS 46 -10.793 0.238 9.089 353 1HE LYS 46 HE2 LYS 46 -10.076 0.048 11.389 354 2HE LYS 46 HE1 LYS 46 -10.091 -1.574 10.712 355 1HZ LYS 46 HZ3 LYS 46 -7.635 -1.036 10.167 356 2HZ LYS 46 HZ2 LYS 46 -7.802 0.132 11.389 357 3HZ LYS 46 HZ1 LYS 46 -8.067 -1.508 11.741 358 H HIS 47 HN HIS 47 -9.724 -4.377 4.871 359 HA HIS 47 HA HIS 47 -12.642 -4.751 4.419 360 1HB HIS 47 HB2 HIS 47 -11.463 -2.708 3.171 361 2HB HIS 47 HB1 HIS 47 -10.964 -3.988 2.069 362 HD1 HIS 47 HD1 HIS 47 -14.033 -2.434 3.372 363 HD2 HIS 47 HD2 HIS 47 -12.978 -5.066 0.471 364 HE1 HIS 47 HE1 HIS 47 -16.042 -2.739 2.047 365 H LEU 48 HN LEU 48 -9.329 -5.591 3.610 366 HA LEU 48 HA LEU 48 -9.954 -7.842 1.930 367 1HB LEU 48 HB2 LEU 48 -7.537 -6.859 3.385 368 2HB LEU 48 HB1 LEU 48 -7.537 -8.526 2.824 369 HG LEU 48 HG LEU 48 -8.429 -6.389 0.917 370 1HD1 LEU 48 HD12 LEU 48 -5.626 -6.854 1.917 371 2HD1 LEU 48 HD11 LEU 48 -5.889 -6.374 0.243 372 3HD1 LEU 48 HD13 LEU 48 -6.430 -5.329 1.553 373 1HD2 LEU 48 HD23 LEU 48 -8.538 -8.803 0.330 374 2HD2 LEU 48 HD22 LEU 48 -7.392 -7.947 -0.695 375 3HD2 LEU 48 HD21 LEU 48 -6.809 -8.946 0.633 376 H ALA 49 HN ALA 49 -8.798 -7.752 5.300 377 HA ALA 49 HA ALA 49 -9.588 -10.549 5.695 378 1HB ALA 49 HB1 ALA 49 -7.925 -8.606 7.053 379 2HB ALA 49 HB3 ALA 49 -9.012 -9.392 8.192 380 3HB ALA 49 HB2 ALA 49 -7.925 -10.361 7.203 381 H LYS 50 HN LYS 50 -10.752 -10.885 7.971 382 HA LYS 50 HA LYS 50 -13.455 -10.030 7.611 383 1HB LYS 50 HB2 LYS 50 -12.117 -11.102 10.109 384 2HB LYS 50 HB1 LYS 50 -13.852 -11.029 9.830 385 1HG LYS 50 HG2 LYS 50 -13.698 -12.579 7.986 386 2HG LYS 50 HG1 LYS 50 -11.941 -12.498 7.991 387 1HD LYS 50 HD2 LYS 50 -12.738 -14.558 9.113 388 2HD LYS 50 HD1 LYS 50 -11.892 -13.509 10.245 389 1HE LYS 50 HE2 LYS 50 -14.863 -13.204 9.926 390 2HE LYS 50 HE1 LYS 50 -14.244 -14.539 10.891 391 1HZ LYS 50 HZ1 LYS 50 -12.957 -12.057 11.491 392 2HZ LYS 50 HZ3 LYS 50 -14.633 -11.996 11.752 393 3HZ LYS 50 HZ2 LYS 50 -13.696 -13.177 12.532 394 H ALA 51 HN ALA 51 -14.113 -7.982 7.818 395 HA ALA 51 HA ALA 51 -13.436 -6.531 10.311 396 1HB ALA 51 HB2 ALA 51 -12.602 -5.734 7.561 397 2HB ALA 51 HB1 ALA 51 -13.144 -4.458 8.647 398 3HB ALA 51 HB3 ALA 51 -11.782 -5.479 9.098 Raw file had 398 H/Q atoms Start of MODEL 30 1 OH TYR 1 OH TYR 1 22.493 -0.107 -11.204 2 1H TYR 1 HT3 TYR 1 27.347 3.103 -10.399 3 2H TYR 1 HT2 TYR 1 27.950 1.646 -11.027 4 3H TYR 1 HT1 TYR 1 29.002 2.949 -10.744 5 HA TYR 1 HA TYR 1 28.718 3.578 -12.829 6 1HB TYR 1 HB2 TYR 1 27.126 2.421 -14.326 7 2HB TYR 1 HB1 TYR 1 28.060 1.266 -13.379 8 HD1 TYR 1 HD1 TYR 1 27.005 0.010 -11.554 9 HD2 TYR 1 HD2 TYR 1 24.750 2.797 -13.842 10 HE1 TYR 1 HE1 TYR 1 24.929 -0.917 -10.637 11 HE2 TYR 1 HE2 TYR 1 22.674 1.868 -12.926 12 HH TYR 1 HH TYR 1 21.932 -0.363 -11.939 13 H ALA 2 HN ALA 2 26.612 4.262 -14.381 14 HA ALA 2 HA ALA 2 24.662 5.727 -12.708 15 1HB ALA 2 HB1 ALA 2 26.657 7.219 -12.922 16 2HB ALA 2 HB3 ALA 2 26.461 7.171 -14.672 17 3HB ALA 2 HB2 ALA 2 25.212 7.896 -13.664 18 H SER 3 HN SER 3 23.069 6.918 -14.138 19 HA SER 3 HA SER 3 22.849 5.801 -16.872 20 1HB SER 3 HB2 SER 3 21.224 4.924 -14.578 21 2HB SER 3 HB1 SER 3 20.270 5.417 -15.991 22 HG SER 3 HG1 SER 3 21.195 3.180 -15.937 23 H LEU 4 HN LEU 4 20.618 6.666 -17.805 24 HA LEU 4 HA LEU 4 20.820 9.484 -17.974 25 1HB LEU 4 HB2 LEU 4 18.405 7.729 -18.496 26 2HB LEU 4 HB1 LEU 4 18.584 9.392 -19.043 27 HG LEU 4 HG LEU 4 20.823 7.547 -19.708 28 1HD1 LEU 4 HD13 LEU 4 18.057 7.362 -20.939 29 2HD1 LEU 4 HD12 LEU 4 19.507 6.757 -21.734 30 3HD1 LEU 4 HD11 LEU 4 18.984 6.059 -20.204 31 1HD2 LEU 4 HD22 LEU 4 20.458 10.048 -20.348 32 2HD2 LEU 4 HD21 LEU 4 20.993 8.943 -21.611 33 3HD2 LEU 4 HD23 LEU 4 19.301 9.422 -21.520 34 H GLU 5 HN GLU 5 17.593 8.783 -17.263 35 HA GLU 5 HA GLU 5 17.816 10.238 -14.656 36 1HB GLU 5 HB2 GLU 5 15.210 10.050 -16.077 37 2HB GLU 5 HB1 GLU 5 15.895 11.391 -15.165 38 1HG GLU 5 HG2 GLU 5 16.633 10.508 -17.972 39 2HG GLU 5 HG1 GLU 5 15.929 12.048 -17.485 40 H GLU 6 HN GLU 6 17.750 8.768 -13.053 41 HA GLU 6 HA GLU 6 15.397 6.982 -12.923 42 1HB GLU 6 HB2 GLU 6 17.090 5.608 -14.046 43 2HB GLU 6 HB1 GLU 6 18.240 5.950 -12.757 44 1HG GLU 6 HG2 GLU 6 17.187 4.547 -11.261 45 2HG GLU 6 HG1 GLU 6 15.588 4.866 -11.927 46 H GLN 7 HN GLN 7 15.120 8.769 -11.280 47 HA GLN 7 HA GLN 7 16.568 8.115 -8.739 48 1HB GLN 7 HB2 GLN 7 16.009 10.402 -8.014 49 2HB GLN 7 HB1 GLN 7 16.915 10.428 -9.523 50 1HG GLN 7 HG2 GLN 7 14.309 10.229 -10.415 51 2HG GLN 7 HG1 GLN 7 14.138 11.256 -8.994 52 1HE2 GLN 7 HE22 GLN 7 16.723 12.620 -11.897 53 2HE2 GLN 7 HE21 GLN 7 16.708 10.966 -11.513 54 H ASN 8 HN ASN 8 14.867 6.317 -8.775 55 HA ASN 8 HA ASN 8 12.123 7.113 -8.165 56 1HB ASN 8 HB2 ASN 8 12.259 4.502 -7.403 57 2HB ASN 8 HB1 ASN 8 11.993 5.021 -9.066 58 1HD2 ASN 8 HD22 ASN 8 15.882 4.074 -8.096 59 2HD2 ASN 8 HD21 ASN 8 14.944 4.959 -6.992 60 H ASN 9 HN ASN 9 11.082 6.934 -6.162 61 HA ASN 9 HA ASN 9 12.311 6.013 -3.756 62 1HB ASN 9 HB2 ASN 9 13.196 8.597 -4.636 63 2HB ASN 9 HB1 ASN 9 12.260 8.788 -3.156 64 1HD2 ASN 9 HD22 ASN 9 14.505 6.484 -1.349 65 2HD2 ASN 9 HD21 ASN 9 12.837 6.645 -1.616 66 H ASP 10 HN ASP 10 10.345 5.254 -3.121 67 HA ASP 10 HA ASP 10 8.360 7.285 -2.284 68 1HB ASP 10 HB2 ASP 10 7.956 5.283 -4.449 69 2HB ASP 10 HB1 ASP 10 6.620 5.521 -3.326 70 H ALA 11 HN ALA 11 7.413 6.747 -0.391 71 HA ALA 11 HA ALA 11 8.325 4.415 1.046 72 1HB ALA 11 HB2 ALA 11 7.202 6.822 1.759 73 2HB ALA 11 HB1 ALA 11 5.880 5.699 2.057 74 3HB ALA 11 HB3 ALA 11 7.433 5.463 2.852 75 H LEU 12 HN LEU 12 5.600 5.104 -0.972 76 HA LEU 12 HA LEU 12 3.739 3.160 -0.109 77 1HB LEU 12 HB2 LEU 12 4.364 4.007 -2.952 78 2HB LEU 12 HB1 LEU 12 2.895 3.191 -2.433 79 HG LEU 12 HG LEU 12 3.672 5.698 -0.990 80 1HD1 LEU 12 HD11 LEU 12 2.618 5.544 -3.823 81 2HD1 LEU 12 HD13 LEU 12 2.332 6.947 -2.799 82 3HD1 LEU 12 HD12 LEU 12 3.977 6.488 -3.224 83 1HD2 LEU 12 HD23 LEU 12 1.608 4.058 -0.675 84 2HD2 LEU 12 HD22 LEU 12 1.391 5.799 -0.524 85 3HD2 LEU 12 HD21 LEU 12 0.946 4.982 -2.020 86 H SER 13 HN SER 13 3.233 1.077 -1.302 87 HA SER 13 HA SER 13 5.734 -0.473 -1.470 88 1HB SER 13 HB2 SER 13 4.508 -2.158 -0.561 89 2HB SER 13 HB1 SER 13 3.144 -1.026 -0.469 90 HG SER 13 HG1 SER 13 2.298 -2.011 -2.111 91 HA PRO 14 HA PRO 14 5.716 -0.896 -5.870 92 1HB PRO 14 HB2 PRO 14 6.159 -3.696 -6.044 93 2HB PRO 14 HB1 PRO 14 7.377 -2.421 -6.100 94 1HG PRO 14 HG2 PRO 14 6.776 -4.280 -3.906 95 2HG PRO 14 HG1 PRO 14 8.147 -3.182 -4.069 96 1HD PRO 14 HD1 PRO 14 5.920 -2.862 -2.318 97 2HD PRO 14 HD2 PRO 14 7.188 -1.670 -2.666 98 H ALA 15 HN ALA 15 4.201 -3.755 -4.382 99 HA ALA 15 HA ALA 15 2.413 -4.258 -6.573 100 1HB ALA 15 HB2 ALA 15 3.057 -5.968 -4.900 101 2HB ALA 15 HB1 ALA 15 2.136 -5.095 -3.679 102 3HB ALA 15 HB3 ALA 15 1.308 -5.822 -5.052 103 H ILE 16 HN ILE 16 2.329 -1.881 -4.142 104 HA ILE 16 HA ILE 16 -0.356 -1.578 -3.478 105 HB ILE 16 HB ILE 16 1.622 -0.055 -2.863 106 1HG1 ILE 16 HG12 ILE 16 -1.027 1.211 -3.659 107 2HG1 ILE 16 HG11 ILE 16 -0.742 0.328 -2.165 108 1HG2 ILE 16 HG21 ILE 16 1.936 0.393 -5.445 109 2HG2 ILE 16 HG23 ILE 16 0.696 1.616 -5.186 110 3HG2 ILE 16 HG22 ILE 16 2.213 1.699 -4.297 111 1HD1 ILE 16 HD1 ILE 16 1.075 1.966 -1.601 112 2HD1 ILE 16 HD3 ILE 16 0.638 2.888 -3.036 113 3HD1 ILE 16 HD2 ILE 16 -0.514 2.715 -1.715 114 NH1 ARG 17 NH2 ARG 17 -2.134 4.164 -9.183 115 NH2 ARG 17 NH1 ARG 17 -0.892 4.926 -7.424 116 H ARG 17 HN ARG 17 1.085 -1.290 -6.596 117 HA ARG 17 HA ARG 17 -1.322 0.037 -7.718 118 1HB ARG 17 HB2 ARG 17 1.376 -0.703 -8.848 119 2HB ARG 17 HB1 ARG 17 0.049 -0.200 -9.890 120 1HG ARG 17 HG2 ARG 17 0.485 1.528 -7.529 121 2HG ARG 17 HG1 ARG 17 1.803 1.535 -8.695 122 1HD ARG 17 HD2 ARG 17 0.300 2.159 -10.492 123 2HD ARG 17 HD1 ARG 17 -1.109 1.934 -9.459 124 HE ARG 17 HE ARG 17 0.906 4.112 -9.069 125 1HH1 ARG 17 HH21 ARG 17 -2.185 3.638 -10.032 126 2HH1 ARG 17 HH22 ARG 17 -2.951 4.622 -8.831 127 1HH2 ARG 17 HH11 ARG 17 -0.010 4.971 -6.955 128 2HH2 ARG 17 HH12 ARG 17 -1.687 5.397 -7.041 129 NH1 ARG 18 NH1 ARG 18 4.854 -3.987 -10.810 130 NH2 ARG 18 NH2 ARG 18 4.404 -3.097 -12.867 131 H ARG 18 HN ARG 18 0.426 -3.023 -7.859 132 HA ARG 18 HA ARG 18 -1.620 -4.180 -9.651 133 1HB ARG 18 HB2 ARG 18 0.952 -5.233 -8.467 134 2HB ARG 18 HB1 ARG 18 -0.157 -6.261 -9.367 135 1HG ARG 18 HG2 ARG 18 0.421 -5.331 -11.365 136 2HG ARG 18 HG1 ARG 18 0.439 -3.701 -10.703 137 1HD ARG 18 HD2 ARG 18 2.645 -4.111 -9.689 138 2HD ARG 18 HD1 ARG 18 2.623 -5.772 -10.279 139 HE ARG 18 HE ARG 18 2.322 -4.392 -12.601 140 1HH1 ARG 18 HH11 ARG 18 4.548 -4.525 -10.025 141 2HH1 ARG 18 HH12 ARG 18 5.776 -3.600 -10.823 142 1HH2 ARG 18 HH21 ARG 18 3.760 -2.966 -13.620 143 2HH2 ARG 18 HH22 ARG 18 5.318 -2.694 -12.913 144 H LEU 19 HN LEU 19 -1.523 -3.507 -6.490 145 HA LEU 19 HA LEU 19 -2.280 -5.980 -5.237 146 1HB LEU 19 HB2 LEU 19 -1.517 -3.852 -4.075 147 2HB LEU 19 HB1 LEU 19 -3.124 -3.204 -4.375 148 HG LEU 19 HG LEU 19 -3.798 -5.603 -3.304 149 1HD1 LEU 19 HD13 LEU 19 -1.219 -5.928 -3.001 150 2HD1 LEU 19 HD12 LEU 19 -1.400 -4.802 -1.660 151 3HD1 LEU 19 HD11 LEU 19 -2.279 -6.327 -1.653 152 1HD2 LEU 19 HD22 LEU 19 -3.128 -2.981 -1.946 153 2HD2 LEU 19 HD21 LEU 19 -4.711 -3.564 -2.450 154 3HD2 LEU 19 HD23 LEU 19 -3.892 -4.312 -1.082 155 H LEU 20 HN LEU 20 -4.010 -3.588 -7.074 156 HA LEU 20 HA LEU 20 -6.662 -4.474 -6.284 157 1HB LEU 20 HB2 LEU 20 -5.625 -2.766 -8.549 158 2HB LEU 20 HB1 LEU 20 -7.333 -3.153 -8.371 159 HG LEU 20 HG LEU 20 -5.891 -2.134 -5.957 160 1HD1 LEU 20 HD11 LEU 20 -6.792 -0.387 -8.274 161 2HD1 LEU 20 HD13 LEU 20 -6.278 0.205 -6.698 162 3HD1 LEU 20 HD12 LEU 20 -5.127 -0.616 -7.748 163 1HD2 LEU 20 HD22 LEU 20 -8.283 -2.819 -5.907 164 2HD2 LEU 20 HD21 LEU 20 -8.095 -1.103 -5.560 165 3HD2 LEU 20 HD23 LEU 20 -8.638 -1.625 -7.152 166 H ALA 21 HN ALA 21 -4.295 -5.525 -8.551 167 HA ALA 21 HA ALA 21 -6.270 -7.108 -10.092 168 1HB ALA 21 HB1 ALA 21 -3.528 -6.153 -10.517 169 2HB ALA 21 HB3 ALA 21 -3.773 -7.819 -11.029 170 3HB ALA 21 HB2 ALA 21 -4.776 -6.536 -11.697 171 H GLU 22 HN GLU 22 -4.336 -7.434 -7.357 172 HA GLU 22 HA GLU 22 -3.851 -10.320 -7.676 173 1HB GLU 22 HB2 GLU 22 -2.359 -8.600 -6.418 174 2HB GLU 22 HB1 GLU 22 -3.518 -8.789 -5.107 175 1HG GLU 22 HG2 GLU 22 -2.132 -10.533 -4.532 176 2HG GLU 22 HG1 GLU 22 -3.098 -11.398 -5.724 177 H HIS 23 HN HIS 23 -6.287 -8.262 -6.442 178 HA HIS 23 HA HIS 23 -7.678 -10.629 -5.245 179 1HB HIS 23 HB2 HIS 23 -7.971 -7.817 -4.188 180 2HB HIS 23 HB1 HIS 23 -8.466 -9.324 -3.422 181 HD1 HIS 23 HD1 HIS 23 -6.077 -10.918 -3.374 182 HD2 HIS 23 HD2 HIS 23 -5.755 -6.901 -2.902 183 HE1 HIS 23 HE1 HIS 23 -3.945 -10.590 -2.261 184 H ASN 24 HN ASN 24 -7.829 -7.742 -7.149 185 HA ASN 24 HA ASN 24 -9.475 -7.055 -8.688 186 1HB ASN 24 HB2 ASN 24 -9.758 -9.721 -8.709 187 2HB ASN 24 HB1 ASN 24 -11.305 -9.295 -7.980 188 1HD2 ASN 24 HD22 ASN 24 -11.221 -9.110 -11.855 189 2HD2 ASN 24 HD21 ASN 24 -10.436 -10.216 -10.834 190 H LEU 25 HN LEU 25 -9.442 -6.067 -6.061 191 HA LEU 25 HA LEU 25 -12.265 -5.992 -5.179 192 1HB LEU 25 HB2 LEU 25 -9.640 -5.181 -4.022 193 2HB LEU 25 HB1 LEU 25 -11.071 -4.315 -3.475 194 HG LEU 25 HG LEU 25 -11.123 -7.323 -3.605 195 1HD1 LEU 25 HD12 LEU 25 -9.918 -5.627 -1.392 196 2HD1 LEU 25 HD11 LEU 25 -10.329 -7.330 -1.223 197 3HD1 LEU 25 HD13 LEU 25 -9.079 -6.835 -2.359 198 1HD2 LEU 25 HD21 LEU 25 -13.031 -5.504 -3.004 199 2HD2 LEU 25 HD23 LEU 25 -12.974 -7.094 -2.249 200 3HD2 LEU 25 HD22 LEU 25 -12.312 -5.695 -1.407 201 H ASP 26 HN ASP 26 -13.522 -4.131 -5.175 202 HA ASP 26 HA ASP 26 -12.673 -2.077 -7.137 203 1HB ASP 26 HB2 ASP 26 -15.344 -2.583 -5.797 204 2HB ASP 26 HB1 ASP 26 -15.050 -1.352 -7.023 205 H ALA 27 HN ALA 27 -12.171 -0.027 -6.594 206 HA ALA 27 HA ALA 27 -11.893 0.624 -3.753 207 1HB ALA 27 HB1 ALA 27 -11.322 2.228 -6.257 208 2HB ALA 27 HB3 ALA 27 -10.934 2.762 -4.625 209 3HB ALA 27 HB2 ALA 27 -10.150 1.334 -5.294 210 H SER 28 HN SER 28 -14.091 1.354 -6.343 211 HA SER 28 HA SER 28 -15.317 3.713 -5.516 212 1HB SER 28 HB2 SER 28 -17.000 3.134 -6.973 213 2HB SER 28 HB1 SER 28 -15.925 1.780 -7.376 214 HG SER 28 HG1 SER 28 -18.017 1.085 -6.671 215 H ALA 29 HN ALA 29 -15.179 0.737 -3.848 216 HA ALA 29 HA ALA 29 -17.492 1.399 -2.120 217 1HB ALA 29 HB3 ALA 29 -15.646 -0.984 -2.301 218 2HB ALA 29 HB2 ALA 29 -16.815 -0.799 -0.998 219 3HB ALA 29 HB1 ALA 29 -17.367 -0.918 -2.667 220 H ILE 30 HN ILE 30 -14.001 1.360 -2.080 221 HA ILE 30 HA ILE 30 -13.966 2.056 0.803 222 HB ILE 30 HB ILE 30 -11.455 1.985 -0.813 223 1HG1 ILE 30 HG12 ILE 30 -12.770 0.004 -1.632 224 2HG1 ILE 30 HG11 ILE 30 -11.315 -0.445 -0.770 225 1HG2 ILE 30 HG22 ILE 30 -12.251 1.002 1.945 226 2HG2 ILE 30 HG21 ILE 30 -10.634 0.867 1.265 227 3HG2 ILE 30 HG23 ILE 30 -11.331 2.452 1.569 228 1HD1 ILE 30 HD3 ILE 30 -13.934 -0.235 0.711 229 2HD1 ILE 30 HD2 ILE 30 -13.537 -1.687 -0.190 230 3HD1 ILE 30 HD1 ILE 30 -12.501 -1.163 1.132 231 H LYS 31 HN LYS 31 -13.102 3.997 1.575 232 HA LYS 31 HA LYS 31 -13.059 6.200 -0.448 233 1HB LYS 31 HB2 LYS 31 -13.974 6.002 2.377 234 2HB LYS 31 HB1 LYS 31 -13.271 7.532 1.867 235 1HG LYS 31 HG2 LYS 31 -14.924 7.895 0.235 236 2HG LYS 31 HG1 LYS 31 -15.342 6.188 0.141 237 1HD LYS 31 HD2 LYS 31 -16.356 6.277 2.370 238 2HD LYS 31 HD1 LYS 31 -15.853 7.954 2.559 239 1HE LYS 31 HE2 LYS 31 -17.403 7.375 0.099 240 2HE LYS 31 HE1 LYS 31 -18.300 7.205 1.603 241 1HZ LYS 31 HZ2 LYS 31 -17.419 9.454 2.206 242 2HZ LYS 31 HZ1 LYS 31 -16.876 9.598 0.603 243 3HZ LYS 31 HZ3 LYS 31 -18.535 9.424 0.926 244 H GLY 32 HN GLY 32 -11.529 7.955 -0.067 245 1HA GLY 32 HA2 GLY 32 -8.933 6.873 0.876 246 2HA GLY 32 HA1 GLY 32 -9.141 8.305 -0.128 247 H THR 33 HN THR 33 -7.612 8.028 2.341 248 HA THR 33 HA THR 33 -8.813 10.317 3.773 249 HB THR 33 HB THR 33 -8.298 9.017 6.003 250 HG1 THR 33 HG1 THR 33 -7.256 7.356 4.671 251 1HG2 THR 33 HG22 THR 33 -10.648 9.475 4.994 252 2HG2 THR 33 HG21 THR 33 -10.531 7.858 4.307 253 3HG2 THR 33 HG23 THR 33 -10.512 8.076 6.054 254 H GLY 34 HN GLY 34 -6.458 9.887 2.097 255 1HA GLY 34 HA2 GLY 34 -4.096 9.722 3.728 256 2HA GLY 34 HA1 GLY 34 -4.162 10.393 2.100 257 H VAL 35 HN VAL 35 -2.526 11.812 3.389 258 HA VAL 35 HA VAL 35 -3.277 13.693 5.321 259 HB VAL 35 HB VAL 35 -1.404 13.954 2.963 260 1HG1 VAL 35 HG11 VAL 35 -2.106 15.902 5.163 261 2HG1 VAL 35 HG13 VAL 35 -0.507 15.914 4.426 262 3HG1 VAL 35 HG12 VAL 35 -1.933 16.213 3.438 263 1HG2 VAL 35 HG21 VAL 35 -0.990 13.567 5.949 264 2HG2 VAL 35 HG23 VAL 35 -0.774 12.332 4.711 265 3HG2 VAL 35 HG22 VAL 35 0.300 13.728 4.761 266 H GLY 36 HN GLY 36 -4.477 13.350 2.170 267 1HA GLY 36 HA2 GLY 36 -5.986 15.895 2.472 268 2HA GLY 36 HA1 GLY 36 -5.116 15.619 0.967 269 H GLY 37 HN GLY 37 -5.633 12.759 0.928 270 1HA GLY 37 HA2 GLY 37 -8.184 11.818 1.160 271 2HA GLY 37 HA1 GLY 37 -8.327 12.882 -0.235 272 NH1 ARG 38 NH1 ARG 38 0.722 12.695 -2.279 273 NH2 ARG 38 NH2 ARG 38 0.157 13.041 -0.093 274 H ARG 38 HN ARG 38 -5.361 12.124 -0.738 275 HA ARG 38 HA ARG 38 -5.703 10.350 -2.856 276 1HB ARG 38 HB2 ARG 38 -3.280 10.318 -1.045 277 2HB ARG 38 HB1 ARG 38 -3.337 9.922 -2.758 278 1HG ARG 38 HG2 ARG 38 -4.133 12.293 -3.184 279 2HG ARG 38 HG1 ARG 38 -3.793 12.640 -1.492 280 1HD ARG 38 HD2 ARG 38 -1.757 11.567 -3.477 281 2HD ARG 38 HD1 ARG 38 -1.878 13.251 -2.972 282 HE ARG 38 HE ARG 38 -1.529 11.251 -0.820 283 1HH1 ARG 38 HH11 ARG 38 0.489 12.312 -3.174 284 2HH1 ARG 38 HH12 ARG 38 1.587 13.180 -2.153 285 1HH2 ARG 38 HH21 ARG 38 -0.499 12.918 0.651 286 2HH2 ARG 38 HH22 ARG 38 1.013 13.532 0.070 287 H LEU 39 HN LEU 39 -6.292 8.278 -3.007 288 HA LEU 39 HA LEU 39 -6.980 6.683 -0.753 289 1HB LEU 39 HB2 LEU 39 -7.751 6.418 -3.182 290 2HB LEU 39 HB1 LEU 39 -6.234 5.569 -3.459 291 HG LEU 39 HG LEU 39 -7.031 4.271 -1.236 292 1HD1 LEU 39 HD12 LEU 39 -9.119 5.701 -1.157 293 2HD1 LEU 39 HD11 LEU 39 -9.620 4.951 -2.668 294 3HD1 LEU 39 HD13 LEU 39 -9.439 3.971 -1.217 295 1HD2 LEU 39 HD21 LEU 39 -7.690 3.833 -4.144 296 2HD2 LEU 39 HD23 LEU 39 -6.521 2.983 -3.140 297 3HD2 LEU 39 HD22 LEU 39 -8.243 2.679 -2.935 298 H THR 40 HN THR 40 -5.539 6.033 0.731 299 HA THR 40 HA THR 40 -2.756 5.466 0.008 300 HB THR 40 HB THR 40 -2.402 5.187 2.403 301 HG1 THR 40 HG1 THR 40 -3.993 3.980 3.163 302 1HG2 THR 40 HG23 THR 40 -3.433 7.521 1.449 303 2HG2 THR 40 HG22 THR 40 -4.716 7.066 2.566 304 3HG2 THR 40 HG21 THR 40 -3.071 7.281 3.155 305 NH1 ARG 41 NH2 ARG 41 0.935 -0.437 3.523 306 NH2 ARG 41 NH1 ARG 41 2.473 -1.563 2.263 307 H ARG 41 HN ARG 41 -2.434 3.334 1.954 308 HA ARG 41 HA ARG 41 -3.587 1.070 0.364 309 1HB ARG 41 HB2 ARG 41 -1.165 1.196 0.146 310 2HB ARG 41 HB1 ARG 41 -0.983 1.249 1.897 311 1HG ARG 41 HG2 ARG 41 -1.789 -0.991 2.145 312 2HG ARG 41 HG1 ARG 41 -2.380 -1.039 0.488 313 1HD ARG 41 HD2 ARG 41 -0.128 -2.224 0.969 314 2HD ARG 41 HD1 ARG 41 -0.176 -1.129 -0.411 315 HE ARG 41 HE ARG 41 1.110 0.473 0.869 316 1HH1 ARG 41 HH21 ARG 41 0.128 0.152 3.566 317 2HH1 ARG 41 HH22 ARG 41 1.370 -0.751 4.368 318 1HH2 ARG 41 HH11 ARG 41 2.818 -1.818 1.359 319 2HH2 ARG 41 HH12 ARG 41 2.933 -1.896 3.086 320 H GLU 42 HN GLU 42 -2.757 2.205 3.600 321 HA GLU 42 HA GLU 42 -3.604 -0.084 5.059 322 1HB GLU 42 HB2 GLU 42 -2.592 2.399 5.706 323 2HB GLU 42 HB1 GLU 42 -4.228 2.476 6.351 324 1HG GLU 42 HG2 GLU 42 -2.856 1.529 8.090 325 2HG GLU 42 HG1 GLU 42 -3.786 0.194 7.412 326 H ASP 43 HN ASP 43 -5.406 2.467 3.531 327 HA ASP 43 HA ASP 43 -7.904 1.894 4.921 328 1HB ASP 43 HB2 ASP 43 -7.078 3.617 2.614 329 2HB ASP 43 HB1 ASP 43 -8.789 3.258 2.836 330 H VAL 44 HN VAL 44 -6.270 0.708 2.106 331 HA VAL 44 HA VAL 44 -8.709 -0.706 1.174 332 HB VAL 44 HB VAL 44 -5.956 -0.308 0.002 333 1HG1 VAL 44 HG12 VAL 44 -8.143 -2.248 -0.759 334 2HG1 VAL 44 HG11 VAL 44 -7.033 -1.617 -1.972 335 3HG1 VAL 44 HG13 VAL 44 -6.415 -2.550 -0.612 336 1HG2 VAL 44 HG21 VAL 44 -8.130 1.287 -0.112 337 2HG2 VAL 44 HG23 VAL 44 -7.016 1.123 -1.466 338 3HG2 VAL 44 HG22 VAL 44 -8.517 0.201 -1.442 339 H GLU 45 HN GLU 45 -5.978 -1.218 3.116 340 HA GLU 45 HA GLU 45 -5.914 -4.136 2.663 341 1HB GLU 45 HB2 GLU 45 -3.830 -2.775 3.085 342 2HB GLU 45 HB1 GLU 45 -4.404 -2.523 4.729 343 1HG GLU 45 HG2 GLU 45 -4.457 -4.964 5.098 344 2HG GLU 45 HG1 GLU 45 -3.919 -5.233 3.442 345 H LYS 46 HN LYS 46 -6.839 -1.833 5.179 346 HA LYS 46 HA LYS 46 -7.549 -3.808 7.144 347 1HB LYS 46 HB2 LYS 46 -8.111 -0.899 6.743 348 2HB LYS 46 HB1 LYS 46 -9.071 -1.782 7.924 349 1HG LYS 46 HG2 LYS 46 -7.033 -2.526 9.068 350 2HG LYS 46 HG1 LYS 46 -6.035 -1.743 7.849 351 1HD LYS 46 HD2 LYS 46 -6.954 0.452 8.478 352 2HD LYS 46 HD1 LYS 46 -8.011 -0.313 9.659 353 1HE LYS 46 HE2 LYS 46 -5.344 -1.242 10.128 354 2HE LYS 46 HE1 LYS 46 -5.291 0.512 9.999 355 1HZ LYS 46 HZ3 LYS 46 -7.430 0.223 11.523 356 2HZ LYS 46 HZ2 LYS 46 -6.573 -1.166 11.992 357 3HZ LYS 46 HZ1 LYS 46 -5.859 0.367 12.151 358 H HIS 47 HN HIS 47 -8.791 -3.482 4.188 359 HA HIS 47 HA HIS 47 -11.635 -3.822 4.964 360 1HB HIS 47 HB2 HIS 47 -10.646 -2.428 2.925 361 2HB HIS 47 HB1 HIS 47 -10.715 -3.997 2.126 362 HD1 HIS 47 HD1 HIS 47 -13.025 -1.834 4.075 363 HD2 HIS 47 HD2 HIS 47 -13.185 -4.632 1.140 364 HE1 HIS 47 HE1 HIS 47 -15.360 -1.913 3.415 365 H LEU 48 HN LEU 48 -8.907 -5.694 4.392 366 HA LEU 48 HA LEU 48 -10.263 -7.983 3.181 367 1HB LEU 48 HB2 LEU 48 -7.524 -7.586 4.388 368 2HB LEU 48 HB1 LEU 48 -8.071 -9.146 3.784 369 HG LEU 48 HG LEU 48 -8.440 -6.781 1.995 370 1HD1 LEU 48 HD12 LEU 48 -5.768 -8.143 2.479 371 2HD1 LEU 48 HD11 LEU 48 -6.105 -7.009 1.175 372 3HD1 LEU 48 HD13 LEU 48 -6.146 -6.464 2.849 373 1HD2 LEU 48 HD21 LEU 48 -9.145 -9.161 1.470 374 2HD2 LEU 48 HD23 LEU 48 -8.054 -8.451 0.284 375 3HD2 LEU 48 HD22 LEU 48 -7.440 -9.598 1.470 376 H ALA 49 HN ALA 49 -10.771 -9.937 4.208 377 HA ALA 49 HA ALA 49 -11.891 -9.760 6.810 378 1HB ALA 49 HB3 ALA 49 -12.358 -11.497 4.974 379 2HB ALA 49 HB2 ALA 49 -10.934 -12.342 5.575 380 3HB ALA 49 HB1 ALA 49 -12.319 -12.090 6.632 381 H LYS 50 HN LYS 50 -11.090 -10.088 8.816 382 HA LYS 50 HA LYS 50 -8.167 -10.457 9.059 383 1HB LYS 50 HB2 LYS 50 -10.184 -9.939 11.254 384 2HB LYS 50 HB1 LYS 50 -8.442 -9.718 11.341 385 1HG LYS 50 HG2 LYS 50 -10.325 -8.192 9.510 386 2HG LYS 50 HG1 LYS 50 -9.588 -7.555 10.975 387 1HD LYS 50 HD2 LYS 50 -7.347 -8.374 9.767 388 2HD LYS 50 HD1 LYS 50 -8.332 -8.152 8.324 389 1HE LYS 50 HE2 LYS 50 -8.899 -5.841 9.146 390 2HE LYS 50 HE1 LYS 50 -7.759 -6.078 10.465 391 1HZ LYS 50 HZ1 LYS 50 -6.182 -6.698 8.483 392 2HZ LYS 50 HZ3 LYS 50 -7.250 -5.707 7.612 393 3HZ LYS 50 HZ2 LYS 50 -6.418 -5.084 8.955 394 H ALA 51 HN ALA 51 -8.845 -11.460 11.894 395 HA ALA 51 HA ALA 51 -8.795 -14.326 11.133 396 1HB ALA 51 HB3 ALA 51 -8.093 -12.817 13.647 397 2HB ALA 51 HB2 ALA 51 -8.255 -14.570 13.643 398 3HB ALA 51 HB1 ALA 51 -7.040 -13.796 12.631 Raw file had 398 H/Q atoms Start of MODEL 31 1 OH TYR 1 OH TYR 1 30.129 11.253 6.909 2 1H TYR 1 HT3 TYR 1 28.005 7.638 1.486 3 2H TYR 1 HT2 TYR 1 27.485 8.853 2.552 4 3H TYR 1 HT1 TYR 1 28.933 8.020 2.856 5 HA TYR 1 HA TYR 1 27.902 6.162 3.622 6 1HB TYR 1 HB2 TYR 1 25.648 8.095 4.158 7 2HB TYR 1 HB1 TYR 1 26.260 6.812 5.198 8 HD1 TYR 1 HD1 TYR 1 28.789 7.046 5.907 9 HD2 TYR 1 HD2 TYR 1 26.421 10.286 4.498 10 HE1 TYR 1 HE1 TYR 1 30.338 8.633 6.954 11 HE2 TYR 1 HE2 TYR 1 27.969 11.873 5.545 12 HH TYR 1 HH TYR 1 29.878 11.349 7.830 13 H ALA 2 HN ALA 2 27.111 4.523 2.473 14 HA ALA 2 HA ALA 2 24.345 4.583 1.541 15 1HB ALA 2 HB3 ALA 2 26.596 5.021 -0.321 16 2HB ALA 2 HB2 ALA 2 25.443 3.792 -0.829 17 3HB ALA 2 HB1 ALA 2 24.894 5.432 -0.502 18 H SER 3 HN SER 3 23.556 2.509 1.034 19 HA SER 3 HA SER 3 25.453 0.239 1.186 20 1HB SER 3 HB2 SER 3 24.581 0.884 3.545 21 2HB SER 3 HB1 SER 3 23.034 0.214 2.993 22 HG SER 3 HG1 SER 3 24.277 -1.460 3.826 23 H LEU 4 HN LEU 4 23.362 -1.687 1.622 24 HA LEU 4 HA LEU 4 22.498 -2.100 -1.067 25 1HB LEU 4 HB2 LEU 4 21.531 -3.271 1.547 26 2HB LEU 4 HB1 LEU 4 20.971 -3.827 -0.025 27 HG LEU 4 HG LEU 4 23.908 -3.610 0.212 28 1HD1 LEU 4 HD11 LEU 4 22.349 -5.678 1.803 29 2HD1 LEU 4 HD13 LEU 4 24.091 -5.704 1.538 30 3HD1 LEU 4 HD12 LEU 4 23.364 -4.409 2.484 31 1HD2 LEU 4 HD23 LEU 4 22.663 -4.605 -1.719 32 2HD2 LEU 4 HD22 LEU 4 23.776 -5.749 -0.977 33 3HD2 LEU 4 HD21 LEU 4 22.051 -5.857 -0.642 34 H GLU 5 HN GLU 5 20.846 -0.763 1.756 35 HA GLU 5 HA GLU 5 18.438 -0.220 0.113 36 1HB GLU 5 HB2 GLU 5 18.897 0.431 3.031 37 2HB GLU 5 HB1 GLU 5 17.355 0.355 2.186 38 1HG GLU 5 HG2 GLU 5 17.246 -1.815 2.841 39 2HG GLU 5 HG1 GLU 5 18.527 -2.132 1.674 40 H GLU 6 HN GLU 6 17.690 1.842 -0.336 41 HA GLU 6 HA GLU 6 19.261 4.169 0.593 42 1HB GLU 6 HB2 GLU 6 20.244 3.152 -1.596 43 2HB GLU 6 HB1 GLU 6 18.826 3.853 -2.367 44 1HG GLU 6 HG2 GLU 6 19.430 6.066 -1.334 45 2HG GLU 6 HG1 GLU 6 20.917 5.334 -0.736 46 H GLN 7 HN GLN 7 16.411 2.731 -0.560 47 HA GLN 7 HA GLN 7 14.817 5.037 0.154 48 1HB GLN 7 HB2 GLN 7 13.835 5.293 -2.197 49 2HB GLN 7 HB1 GLN 7 15.443 5.963 -1.947 50 1HG GLN 7 HG2 GLN 7 16.470 3.967 -2.925 51 2HG GLN 7 HG1 GLN 7 14.893 3.194 -3.073 52 1HE2 GLN 7 HE22 GLN 7 13.873 5.267 -5.836 53 2HE2 GLN 7 HE21 GLN 7 13.265 4.437 -4.485 54 H ASN 8 HN ASN 8 14.433 2.776 1.283 55 HA ASN 8 HA ASN 8 11.982 1.666 0.008 56 1HB ASN 8 HB2 ASN 8 14.373 0.094 0.968 57 2HB ASN 8 HB1 ASN 8 12.776 -0.638 0.820 58 1HD2 ASN 8 HD22 ASN 8 13.528 -1.320 -2.550 59 2HD2 ASN 8 HD21 ASN 8 13.065 -1.928 -1.034 60 H ASN 9 HN ASN 9 11.405 3.332 1.814 61 HA ASN 9 HA ASN 9 11.711 2.588 4.564 62 1HB ASN 9 HB2 ASN 9 9.396 4.150 3.403 63 2HB ASN 9 HB1 ASN 9 10.054 4.259 5.033 64 1HD2 ASN 9 HD22 ASN 9 11.527 6.700 2.294 65 2HD2 ASN 9 HD21 ASN 9 10.006 5.951 2.225 66 H ASP 10 HN ASP 10 8.898 2.781 5.329 67 HA ASP 10 HA ASP 10 8.260 -0.074 5.137 68 1HB ASP 10 HB2 ASP 10 6.299 0.600 6.594 69 2HB ASP 10 HB1 ASP 10 7.881 0.982 7.269 70 H ALA 11 HN ALA 11 7.799 2.412 3.083 71 HA ALA 11 HA ALA 11 5.075 2.366 2.347 72 1HB ALA 11 HB3 ALA 11 7.575 3.217 1.155 73 2HB ALA 11 HB2 ALA 11 6.507 2.526 -0.063 74 3HB ALA 11 HB1 ALA 11 5.958 3.875 0.926 75 H LEU 12 HN LEU 12 3.864 1.095 0.947 76 HA LEU 12 HA LEU 12 4.403 -1.692 0.901 77 1HB LEU 12 HB2 LEU 12 2.407 0.120 -0.251 78 2HB LEU 12 HB1 LEU 12 2.701 -1.301 -1.243 79 HG LEU 12 HG LEU 12 2.177 -1.442 1.743 80 1HD1 LEU 12 HD12 LEU 12 0.222 -0.488 0.541 81 2HD1 LEU 12 HD11 LEU 12 0.244 -1.860 -0.563 82 3HD1 LEU 12 HD13 LEU 12 -0.119 -2.107 1.142 83 1HD2 LEU 12 HD23 LEU 12 3.113 -3.326 -0.163 84 2HD2 LEU 12 HD22 LEU 12 2.599 -3.650 1.489 85 3HD2 LEU 12 HD21 LEU 12 1.438 -3.752 0.169 86 H SER 13 HN SER 13 4.154 -2.750 -1.519 87 HA SER 13 HA SER 13 6.724 -2.084 -2.778 88 1HB SER 13 HB2 SER 13 5.141 -4.454 -2.459 89 2HB SER 13 HB1 SER 13 5.419 -4.184 -4.191 90 HG SER 13 HG1 SER 13 7.240 -4.584 -2.117 91 HA PRO 14 HA PRO 14 5.294 0.092 -6.305 92 1HB PRO 14 HB2 PRO 14 6.238 -1.737 -8.329 93 2HB PRO 14 HB1 PRO 14 6.924 -0.183 -7.851 94 1HG PRO 14 HG2 PRO 14 7.946 -2.828 -7.248 95 2HG PRO 14 HG1 PRO 14 8.640 -1.274 -6.784 96 1HD PRO 14 HD1 PRO 14 7.331 -3.170 -5.076 97 2HD PRO 14 HD2 PRO 14 7.938 -1.566 -4.634 98 H ALA 15 HN ALA 15 4.558 -3.260 -5.938 99 HA ALA 15 HA ALA 15 2.564 -3.411 -8.045 100 1HB ALA 15 HB2 ALA 15 3.824 -5.231 -6.330 101 2HB ALA 15 HB1 ALA 15 2.129 -5.270 -5.855 102 3HB ALA 15 HB3 ALA 15 2.584 -5.606 -7.522 103 H ILE 16 HN ILE 16 2.640 -1.673 -5.276 104 HA ILE 16 HA ILE 16 0.237 -2.034 -3.916 105 HB ILE 16 HB ILE 16 2.006 -0.295 -3.428 106 1HG1 ILE 16 HG12 ILE 16 -0.905 0.569 -3.571 107 2HG1 ILE 16 HG11 ILE 16 -0.118 -0.243 -2.223 108 1HG2 ILE 16 HG23 ILE 16 1.890 0.515 -5.895 109 2HG2 ILE 16 HG22 ILE 16 0.486 1.441 -5.374 110 3HG2 ILE 16 HG21 ILE 16 2.058 1.736 -4.637 111 1HD1 ILE 16 HD1 ILE 16 1.524 1.781 -2.249 112 2HD1 ILE 16 HD3 ILE 16 0.286 2.580 -3.212 113 3HD1 ILE 16 HD2 ILE 16 -0.085 2.033 -1.580 114 NH1 ARG 17 NH1 ARG 17 -2.051 2.220 -11.501 115 NH2 ARG 17 NH2 ARG 17 -2.398 4.472 -11.673 116 H ARG 17 HN ARG 17 0.751 -0.719 -7.109 117 HA ARG 17 HA ARG 17 -1.964 0.297 -7.399 118 1HB ARG 17 HB2 ARG 17 0.413 -0.042 -9.171 119 2HB ARG 17 HB1 ARG 17 -1.162 0.109 -9.940 120 1HG ARG 17 HG2 ARG 17 -1.581 2.204 -8.712 121 2HG ARG 17 HG1 ARG 17 -0.032 2.044 -7.890 122 1HD ARG 17 HD2 ARG 17 1.098 2.880 -9.672 123 2HD ARG 17 HD1 ARG 17 0.244 1.821 -10.794 124 HE ARG 17 HE ARG 17 -0.489 4.581 -10.143 125 1HH1 ARG 17 HH11 ARG 17 -1.516 1.463 -11.127 126 2HH1 ARG 17 HH12 ARG 17 -2.833 2.035 -12.097 127 1HH2 ARG 17 HH21 ARG 17 -2.124 5.403 -11.430 128 2HH2 ARG 17 HH22 ARG 17 -3.185 4.325 -12.273 129 NH1 ARG 18 NH1 ARG 18 -2.401 -7.451 -11.115 130 NH2 ARG 18 NH2 ARG 18 -1.867 -7.358 -13.335 131 H ARG 18 HN ARG 18 -0.271 -2.681 -8.123 132 HA ARG 18 HA ARG 18 -2.584 -3.811 -9.550 133 1HB ARG 18 HB2 ARG 18 0.032 -5.067 -8.679 134 2HB ARG 18 HB1 ARG 18 -1.173 -5.846 -9.699 135 1HG ARG 18 HG2 ARG 18 -0.696 -3.294 -10.842 136 2HG ARG 18 HG1 ARG 18 0.886 -3.963 -10.454 137 1HD ARG 18 HD2 ARG 18 0.107 -4.644 -12.730 138 2HD ARG 18 HD1 ARG 18 0.340 -6.030 -11.667 139 HE ARG 18 HE ARG 18 -2.376 -4.847 -12.068 140 1HH1 ARG 18 HH11 ARG 18 -2.479 -6.986 -10.234 141 2HH1 ARG 18 HH12 ARG 18 -2.642 -8.418 -11.194 142 1HH2 ARG 18 HH21 ARG 18 -1.545 -6.823 -14.117 143 2HH2 ARG 18 HH22 ARG 18 -2.099 -8.323 -13.451 144 H LEU 19 HN LEU 19 -1.450 -3.562 -6.352 145 HA LEU 19 HA LEU 19 -2.236 -5.902 -5.076 146 1HB LEU 19 HB2 LEU 19 -1.292 -3.802 -4.011 147 2HB LEU 19 HB1 LEU 19 -2.921 -3.143 -4.036 148 HG LEU 19 HG LEU 19 -3.424 -5.559 -2.911 149 1HD1 LEU 19 HD11 LEU 19 -0.952 -6.086 -2.994 150 2HD1 LEU 19 HD13 LEU 19 -0.690 -4.758 -1.868 151 3HD1 LEU 19 HD12 LEU 19 -1.642 -6.154 -1.374 152 1HD2 LEU 19 HD23 LEU 19 -2.428 -3.068 -1.487 153 2HD2 LEU 19 HD22 LEU 19 -4.086 -3.374 -1.991 154 3HD2 LEU 19 HD21 LEU 19 -3.354 -4.358 -0.728 155 H LEU 20 HN LEU 20 -4.242 -3.504 -6.590 156 HA LEU 20 HA LEU 20 -6.722 -4.569 -5.422 157 1HB LEU 20 HB2 LEU 20 -6.268 -2.545 -7.631 158 2HB LEU 20 HB1 LEU 20 -7.829 -2.920 -6.909 159 HG LEU 20 HG LEU 20 -5.584 -2.188 -5.068 160 1HD1 LEU 20 HD12 LEU 20 -6.915 -0.368 -7.051 161 2HD1 LEU 20 HD11 LEU 20 -6.551 0.254 -5.447 162 3HD1 LEU 20 HD13 LEU 20 -5.252 -0.352 -6.469 163 1HD2 LEU 20 HD21 LEU 20 -7.845 -2.866 -4.256 164 2HD2 LEU 20 HD23 LEU 20 -7.451 -1.212 -3.803 165 3HD2 LEU 20 HD22 LEU 20 -8.547 -1.519 -5.146 166 H ALA 21 HN ALA 21 -5.052 -4.610 -8.536 167 HA ALA 21 HA ALA 21 -7.123 -6.236 -9.803 168 1HB ALA 21 HB1 ALA 21 -5.602 -4.613 -11.019 169 2HB ALA 21 HB3 ALA 21 -4.297 -5.769 -10.773 170 3HB ALA 21 HB2 ALA 21 -5.698 -6.217 -11.739 171 H GLU 22 HN GLU 22 -4.591 -6.861 -7.681 172 HA GLU 22 HA GLU 22 -3.951 -9.536 -8.702 173 1HB GLU 22 HB2 GLU 22 -2.496 -7.843 -7.243 174 2HB GLU 22 HB1 GLU 22 -3.264 -8.708 -5.917 175 1HG GLU 22 HG2 GLU 22 -2.517 -10.867 -6.941 176 2HG GLU 22 HG1 GLU 22 -1.670 -9.951 -8.184 177 H HIS 23 HN HIS 23 -5.690 -8.168 -5.931 178 HA HIS 23 HA HIS 23 -6.823 -10.868 -5.360 179 1HB HIS 23 HB2 HIS 23 -7.172 -8.423 -3.633 180 2HB HIS 23 HB1 HIS 23 -7.254 -10.118 -3.163 181 HD1 HIS 23 HD1 HIS 23 -4.727 -11.207 -4.009 182 HD2 HIS 23 HD2 HIS 23 -4.860 -7.391 -2.637 183 HE1 HIS 23 HE1 HIS 23 -2.453 -10.714 -3.319 184 H ASN 24 HN ASN 24 -7.593 -8.744 -7.464 185 HA ASN 24 HA ASN 24 -9.568 -7.750 -8.293 186 1HB ASN 24 HB2 ASN 24 -11.404 -9.776 -7.373 187 2HB ASN 24 HB1 ASN 24 -10.770 -9.520 -8.994 188 1HD2 ASN 24 HD22 ASN 24 -7.871 -11.694 -8.272 189 2HD2 ASN 24 HD21 ASN 24 -8.125 -10.117 -8.848 190 H LEU 25 HN LEU 25 -9.804 -5.942 -6.992 191 HA LEU 25 HA LEU 25 -11.908 -6.179 -4.888 192 1HB LEU 25 HB2 LEU 25 -9.295 -4.666 -4.655 193 2HB LEU 25 HB1 LEU 25 -10.628 -4.505 -3.520 194 HG LEU 25 HG LEU 25 -9.233 -7.130 -4.176 195 1HD1 LEU 25 HD12 LEU 25 -7.776 -5.482 -2.980 196 2HD1 LEU 25 HD11 LEU 25 -8.989 -5.379 -1.709 197 3HD1 LEU 25 HD13 LEU 25 -8.146 -6.897 -2.001 198 1HD2 LEU 25 HD21 LEU 25 -11.607 -6.368 -2.571 199 2HD2 LEU 25 HD23 LEU 25 -11.179 -7.925 -3.268 200 3HD2 LEU 25 HD22 LEU 25 -10.466 -7.418 -1.742 201 H ASP 26 HN ASP 26 -13.258 -4.383 -4.706 202 HA ASP 26 HA ASP 26 -13.149 -2.552 -7.039 203 1HB ASP 26 HB2 ASP 26 -15.425 -2.372 -5.154 204 2HB ASP 26 HB1 ASP 26 -15.426 -2.449 -6.912 205 H ALA 27 HN ALA 27 -11.698 -0.960 -6.521 206 HA ALA 27 HA ALA 27 -11.381 0.231 -3.953 207 1HB ALA 27 HB3 ALA 27 -10.028 0.437 -6.269 208 2HB ALA 27 HB2 ALA 27 -10.952 1.933 -6.355 209 3HB ALA 27 HB1 ALA 27 -9.885 1.635 -4.986 210 H SER 28 HN SER 28 -13.839 0.557 -6.303 211 HA SER 28 HA SER 28 -14.765 3.188 -5.913 212 1HB SER 28 HB2 SER 28 -15.737 1.598 -7.574 213 2HB SER 28 HB1 SER 28 -16.502 0.715 -6.239 214 HG SER 28 HG1 SER 28 -17.247 3.035 -7.388 215 H ALA 29 HN ALA 29 -15.422 0.276 -4.009 216 HA ALA 29 HA ALA 29 -17.195 1.580 -2.145 217 1HB ALA 29 HB1 ALA 29 -16.870 -0.953 -2.586 218 2HB ALA 29 HB3 ALA 29 -15.511 -0.827 -1.475 219 3HB ALA 29 HB2 ALA 29 -17.137 -0.438 -0.923 220 H ILE 30 HN ILE 30 -13.739 1.217 -2.377 221 HA ILE 30 HA ILE 30 -13.296 2.234 0.349 222 HB ILE 30 HB ILE 30 -11.266 1.790 -1.856 223 1HG1 ILE 30 HG12 ILE 30 -12.465 -0.295 -1.536 224 2HG1 ILE 30 HG11 ILE 30 -10.902 -0.447 -0.747 225 1HG2 ILE 30 HG21 ILE 30 -11.124 2.418 1.067 226 2HG2 ILE 30 HG23 ILE 30 -9.939 1.286 0.436 227 3HG2 ILE 30 HG22 ILE 30 -10.054 2.904 -0.239 228 1HD1 ILE 30 HD2 ILE 30 -12.176 0.385 1.390 229 2HD1 ILE 30 HD1 ILE 30 -13.624 -0.077 0.507 230 3HD1 ILE 30 HD3 ILE 30 -12.396 -1.279 0.877 231 H LYS 31 HN LYS 31 -11.471 4.040 0.390 232 HA LYS 31 HA LYS 31 -12.050 6.126 -1.647 233 1HB LYS 31 HB2 LYS 31 -12.931 6.143 1.138 234 2HB LYS 31 HB1 LYS 31 -11.967 7.558 0.731 235 1HG LYS 31 HG2 LYS 31 -13.411 7.997 -1.221 236 2HG LYS 31 HG1 LYS 31 -14.362 6.563 -0.849 237 1HD LYS 31 HD2 LYS 31 -15.350 7.533 1.018 238 2HD LYS 31 HD1 LYS 31 -13.987 8.609 1.308 239 1HE LYS 31 HE2 LYS 31 -14.674 10.136 -0.330 240 2HE LYS 31 HE1 LYS 31 -15.607 8.928 -1.205 241 1HZ LYS 31 HZ2 LYS 31 -16.581 9.282 1.444 242 2HZ LYS 31 HZ1 LYS 31 -16.570 10.750 0.592 243 3HZ LYS 31 HZ3 LYS 31 -17.404 9.411 -0.036 244 H GLY 32 HN GLY 32 -10.387 7.594 -1.956 245 1HA GLY 32 HA2 GLY 32 -7.893 7.112 -0.364 246 2HA GLY 32 HA1 GLY 32 -7.851 7.280 -2.116 247 H THR 33 HN THR 33 -8.132 8.933 0.913 248 HA THR 33 HA THR 33 -8.640 11.548 -0.315 249 HB THR 33 HB THR 33 -8.234 12.355 2.097 250 HG1 THR 33 HG1 THR 33 -7.756 9.568 2.158 251 1HG2 THR 33 HG21 THR 33 -10.229 10.163 1.454 252 2HG2 THR 33 HG23 THR 33 -10.170 10.902 3.051 253 3HG2 THR 33 HG22 THR 33 -10.544 11.886 1.639 254 H GLY 34 HN GLY 34 -6.061 10.652 1.949 255 1HA GLY 34 HA2 GLY 34 -3.830 11.409 2.028 256 2HA GLY 34 HA1 GLY 34 -3.814 10.919 0.335 257 H VAL 35 HN VAL 35 -2.216 12.822 0.446 258 HA VAL 35 HA VAL 35 -3.515 15.470 0.433 259 HB VAL 35 HB VAL 35 -0.638 14.793 -0.221 260 1HG1 VAL 35 HG12 VAL 35 -2.079 17.312 0.677 261 2HG1 VAL 35 HG11 VAL 35 -0.327 17.161 0.593 262 3HG1 VAL 35 HG13 VAL 35 -1.293 17.045 -0.875 263 1HG2 VAL 35 HG23 VAL 35 -1.918 15.469 2.452 264 2HG2 VAL 35 HG22 VAL 35 -1.253 13.901 2.005 265 3HG2 VAL 35 HG21 VAL 35 -0.189 15.295 2.166 266 H GLY 36 HN GLY 36 -4.854 14.526 -1.456 267 1HA GLY 36 HA2 GLY 36 -4.635 15.861 -3.771 268 2HA GLY 36 HA1 GLY 36 -3.410 14.623 -4.038 269 H GLY 37 HN GLY 37 -4.492 12.379 -3.042 270 1HA GLY 37 HA2 GLY 37 -7.002 11.507 -3.176 271 2HA GLY 37 HA1 GLY 37 -6.790 11.944 -4.869 272 NH1 ARG 38 NH1 ARG 38 -1.359 7.461 -6.328 273 NH2 ARG 38 NH2 ARG 38 0.605 8.375 -7.058 274 H ARG 38 HN ARG 38 -4.324 10.587 -2.752 275 HA ARG 38 HA ARG 38 -4.024 8.338 -4.665 276 1HB ARG 38 HB2 ARG 38 -2.270 9.232 -2.362 277 2HB ARG 38 HB1 ARG 38 -1.884 7.932 -3.484 278 1HG ARG 38 HG2 ARG 38 -2.237 9.698 -5.348 279 2HG ARG 38 HG1 ARG 38 -2.128 10.890 -4.056 280 1HD ARG 38 HD2 ARG 38 0.096 10.530 -5.046 281 2HD ARG 38 HD1 ARG 38 0.077 9.924 -3.391 282 HE ARG 38 HE ARG 38 0.528 7.799 -4.287 283 1HH1 ARG 38 HH11 ARG 38 -1.977 7.254 -5.571 284 2HH1 ARG 38 HH12 ARG 38 -1.602 7.190 -7.260 285 1HH2 ARG 38 HH21 ARG 38 1.457 8.854 -6.848 286 2HH2 ARG 38 HH22 ARG 38 0.394 8.121 -8.003 287 H LEU 39 HN LEU 39 -4.018 6.170 -3.991 288 HA LEU 39 HA LEU 39 -5.740 5.657 -1.652 289 1HB LEU 39 HB2 LEU 39 -6.141 4.517 -3.842 290 2HB LEU 39 HB1 LEU 39 -4.584 3.718 -3.677 291 HG LEU 39 HG LEU 39 -5.359 2.693 -1.534 292 1HD1 LEU 39 HD11 LEU 39 -7.745 4.391 -2.161 293 2HD1 LEU 39 HD13 LEU 39 -8.037 2.816 -1.433 294 3HD1 LEU 39 HD12 LEU 39 -7.034 3.998 -0.600 295 1HD2 LEU 39 HD22 LEU 39 -5.619 1.485 -3.683 296 2HD2 LEU 39 HD21 LEU 39 -6.933 1.097 -2.579 297 3HD2 LEU 39 HD23 LEU 39 -7.201 2.224 -3.905 298 H THR 40 HN THR 40 -4.710 5.594 0.260 299 HA THR 40 HA THR 40 -1.925 4.697 0.459 300 HB THR 40 HB THR 40 -1.968 5.633 2.611 301 HG1 THR 40 HG1 THR 40 -3.471 4.072 3.332 302 1HG2 THR 40 HG22 THR 40 -3.121 7.275 0.920 303 2HG2 THR 40 HG21 THR 40 -4.616 6.788 1.712 304 3HG2 THR 40 HG23 THR 40 -3.346 7.579 2.639 305 NH1 ARG 41 NH1 ARG 41 2.013 -1.986 5.823 306 NH2 ARG 41 NH2 ARG 41 1.583 -0.306 7.310 307 H ARG 41 HN ARG 41 -1.634 3.257 2.626 308 HA ARG 41 HA ARG 41 -2.817 0.669 1.895 309 1HB ARG 41 HB2 ARG 41 -0.414 0.904 2.530 310 2HB ARG 41 HB1 ARG 41 -0.919 1.352 4.156 311 1HG ARG 41 HG2 ARG 41 -2.082 -0.821 4.396 312 2HG ARG 41 HG1 ARG 41 -1.587 -1.267 2.767 313 1HD ARG 41 HD2 ARG 41 0.032 -2.277 4.206 314 2HD ARG 41 HD1 ARG 41 0.829 -0.840 3.568 315 HE ARG 41 HE ARG 41 -0.483 -0.108 5.983 316 1HH1 ARG 41 HH11 ARG 41 1.749 -2.493 5.002 317 2HH1 ARG 41 HH12 ARG 41 2.842 -2.242 6.322 318 1HH2 ARG 41 HH21 ARG 41 0.995 0.449 7.603 319 2HH2 ARG 41 HH22 ARG 41 2.405 -0.532 7.833 320 H GLU 42 HN GLU 42 -3.117 3.057 4.432 321 HA GLU 42 HA GLU 42 -4.669 1.360 6.212 322 1HB GLU 42 HB2 GLU 42 -4.267 4.354 6.073 323 2HB GLU 42 HB1 GLU 42 -5.212 3.564 7.330 324 1HG GLU 42 HG2 GLU 42 -3.346 2.887 8.427 325 2HG GLU 42 HG1 GLU 42 -2.620 2.268 6.945 326 H ASP 43 HN ASP 43 -5.605 1.476 3.455 327 HA ASP 43 HA ASP 43 -8.376 2.476 3.974 328 1HB ASP 43 HB2 ASP 43 -6.652 2.841 1.528 329 2HB ASP 43 HB1 ASP 43 -8.408 2.923 1.430 330 H VAL 44 HN VAL 44 -6.304 0.233 2.218 331 HA VAL 44 HA VAL 44 -8.670 -1.420 1.513 332 HB VAL 44 HB VAL 44 -5.849 -2.138 0.787 333 1HG1 VAL 44 HG11 VAL 44 -8.122 -3.414 0.287 334 2HG1 VAL 44 HG13 VAL 44 -8.259 -2.221 -1.001 335 3HG1 VAL 44 HG12 VAL 44 -6.874 -3.308 -0.950 336 1HG2 VAL 44 HG23 VAL 44 -7.554 0.044 -0.455 337 2HG2 VAL 44 HG22 VAL 44 -5.949 0.226 0.246 338 3HG2 VAL 44 HG21 VAL 44 -6.159 -0.675 -1.252 339 H GLU 45 HN GLU 45 -6.244 -1.193 3.871 340 HA GLU 45 HA GLU 45 -5.692 -3.893 4.500 341 1HB GLU 45 HB2 GLU 45 -4.485 -2.140 5.621 342 2HB GLU 45 HB1 GLU 45 -5.969 -1.473 6.292 343 1HG GLU 45 HG2 GLU 45 -6.229 -3.251 7.814 344 2HG GLU 45 HG1 GLU 45 -5.206 -4.332 6.870 345 H LYS 46 HN LYS 46 -8.149 -1.823 6.042 346 HA LYS 46 HA LYS 46 -9.468 -4.116 7.257 347 1HB LYS 46 HB2 LYS 46 -9.409 -1.508 7.902 348 2HB LYS 46 HB1 LYS 46 -10.908 -1.527 6.979 349 1HG LYS 46 HG2 LYS 46 -11.713 -3.429 8.382 350 2HG LYS 46 HG1 LYS 46 -10.239 -3.319 9.338 351 1HD LYS 46 HD2 LYS 46 -10.852 -0.863 9.741 352 2HD LYS 46 HD1 LYS 46 -12.432 -1.249 9.071 353 1HE LYS 46 HE2 LYS 46 -12.415 -1.448 11.550 354 2HE LYS 46 HE1 LYS 46 -12.757 -2.990 10.776 355 1HZ LYS 46 HZ2 LYS 46 -9.957 -2.439 11.258 356 2HZ LYS 46 HZ1 LYS 46 -10.904 -2.645 12.652 357 3HZ LYS 46 HZ3 LYS 46 -10.841 -3.871 11.479 358 H HIS 47 HN HIS 47 -9.255 -4.454 4.475 359 HA HIS 47 HA HIS 47 -12.137 -4.650 3.792 360 1HB HIS 47 HB2 HIS 47 -11.465 -2.591 2.702 361 2HB HIS 47 HB1 HIS 47 -10.038 -3.369 2.025 362 HD1 HIS 47 HD1 HIS 47 -13.558 -2.961 1.403 363 HD2 HIS 47 HD2 HIS 47 -10.607 -5.370 0.009 364 HE1 HIS 47 HE1 HIS 47 -14.463 -3.948 -0.621 365 H LEU 48 HN LEU 48 -8.805 -5.532 3.086 366 HA LEU 48 HA LEU 48 -9.160 -7.504 1.134 367 1HB LEU 48 HB2 LEU 48 -7.228 -7.164 3.392 368 2HB LEU 48 HB1 LEU 48 -7.223 -8.686 2.509 369 HG LEU 48 HG LEU 48 -7.262 -6.132 0.937 370 1HD1 LEU 48 HD11 LEU 48 -5.002 -7.174 2.613 371 2HD1 LEU 48 HD13 LEU 48 -4.628 -6.495 1.031 372 3HD1 LEU 48 HD12 LEU 48 -5.438 -5.509 2.245 373 1HD2 LEU 48 HD21 LEU 48 -7.376 -8.590 0.063 374 2HD2 LEU 48 HD23 LEU 48 -6.264 -7.478 -0.728 375 3HD2 LEU 48 HD22 LEU 48 -5.660 -8.643 0.448 376 H ALA 49 HN ALA 49 -10.729 -9.003 1.167 377 HA ALA 49 HA ALA 49 -11.911 -10.103 3.523 378 1HB ALA 49 HB2 ALA 49 -11.854 -10.963 0.636 379 2HB ALA 49 HB1 ALA 49 -12.662 -11.941 1.857 380 3HB ALA 49 HB3 ALA 49 -13.197 -10.291 1.554 381 H LYS 50 HN LYS 50 -11.465 -11.907 4.710 382 HA LYS 50 HA LYS 50 -8.884 -12.879 5.028 383 1HB LYS 50 HB2 LYS 50 -11.246 -13.417 6.231 384 2HB LYS 50 HB1 LYS 50 -11.016 -14.917 5.341 385 1HG LYS 50 HG2 LYS 50 -8.660 -15.000 6.292 386 2HG LYS 50 HG1 LYS 50 -9.112 -13.657 7.336 387 1HD LYS 50 HD2 LYS 50 -10.917 -14.980 8.324 388 2HD LYS 50 HD1 LYS 50 -10.593 -16.305 7.211 389 1HE LYS 50 HE2 LYS 50 -9.575 -16.460 9.593 390 2HE LYS 50 HE1 LYS 50 -8.520 -16.814 8.231 391 1HZ LYS 50 HZ3 LYS 50 -8.690 -14.062 9.234 392 2HZ LYS 50 HZ2 LYS 50 -7.758 -15.199 10.084 393 3HZ LYS 50 HZ1 LYS 50 -7.401 -14.852 8.460 394 H ALA 51 HN ALA 51 -11.389 -14.167 2.882 395 HA ALA 51 HA ALA 51 -9.424 -15.134 0.992 396 1HB ALA 51 HB1 ALA 51 -10.270 -16.917 3.132 397 2HB ALA 51 HB3 ALA 51 -10.653 -17.578 1.546 398 3HB ALA 51 HB2 ALA 51 -8.995 -17.136 1.939 Raw file had 398 H/Q atoms Start of MODEL 32 1 OH TYR 1 OH TYR 1 34.274 -0.244 -2.938 2 1H TYR 1 HT2 TYR 1 27.632 0.944 -3.623 3 2H TYR 1 HT1 TYR 1 29.317 0.740 -3.553 4 3H TYR 1 HT3 TYR 1 28.659 2.278 -3.846 5 HA TYR 1 HA TYR 1 29.050 1.817 -5.982 6 1HB TYR 1 HB2 TYR 1 28.761 -1.150 -5.472 7 2HB TYR 1 HB1 TYR 1 29.543 -0.362 -6.840 8 HD1 TYR 1 HD2 TYR 1 31.508 1.305 -6.169 9 HD2 TYR 1 HD1 TYR 1 30.114 -1.863 -3.696 10 HE1 TYR 1 HE2 TYR 1 33.632 1.327 -4.945 11 HE2 TYR 1 HE1 TYR 1 32.238 -1.840 -2.472 12 HH TYR 1 HH TYR 1 34.982 -0.122 -3.575 13 H ALA 2 HN ALA 2 27.618 1.813 -7.678 14 HA ALA 2 HA ALA 2 25.054 0.372 -7.400 15 1HB ALA 2 HB2 ALA 2 24.841 2.637 -6.248 16 2HB ALA 2 HB1 ALA 2 25.046 3.362 -7.839 17 3HB ALA 2 HB3 ALA 2 23.666 2.315 -7.519 18 H SER 3 HN SER 3 23.617 1.102 -9.406 19 HA SER 3 HA SER 3 25.257 1.687 -11.787 20 1HB SER 3 HB2 SER 3 23.940 -0.998 -11.304 21 2HB SER 3 HB1 SER 3 24.398 -0.435 -12.923 22 HG SER 3 HG1 SER 3 26.282 -1.200 -12.305 23 H LEU 4 HN LEU 4 22.600 -0.105 -12.656 24 HA LEU 4 HA LEU 4 21.208 1.866 -14.002 25 1HB LEU 4 HB2 LEU 4 20.779 -0.755 -13.674 26 2HB LEU 4 HB1 LEU 4 19.566 -0.169 -12.547 27 HG LEU 4 HG LEU 4 18.522 -0.443 -14.727 28 1HD1 LEU 4 HD12 LEU 4 17.925 1.566 -13.315 29 2HD1 LEU 4 HD11 LEU 4 19.015 2.526 -14.307 30 3HD1 LEU 4 HD13 LEU 4 17.603 1.773 -15.032 31 1HD2 LEU 4 HD22 LEU 4 21.036 0.305 -15.731 32 2HD2 LEU 4 HD21 LEU 4 19.592 -0.029 -16.677 33 3HD2 LEU 4 HD23 LEU 4 19.966 1.622 -16.200 34 H GLU 5 HN GLU 5 20.521 3.778 -13.270 35 HA GLU 5 HA GLU 5 20.150 4.597 -10.636 36 1HB GLU 5 HB2 GLU 5 18.426 5.517 -12.948 37 2HB GLU 5 HB1 GLU 5 18.821 6.427 -11.495 38 1HG GLU 5 HG2 GLU 5 21.322 5.905 -12.301 39 2HG GLU 5 HG1 GLU 5 20.530 5.818 -13.873 40 H GLU 6 HN GLU 6 19.121 3.118 -9.316 41 HA GLU 6 HA GLU 6 16.384 2.242 -10.030 42 1HB GLU 6 HB2 GLU 6 18.397 0.909 -8.812 43 2HB GLU 6 HB1 GLU 6 17.545 1.521 -7.398 44 1HG GLU 6 HG2 GLU 6 15.405 0.611 -8.385 45 2HG GLU 6 HG1 GLU 6 16.372 -0.143 -9.651 46 H GLN 7 HN GLN 7 14.612 3.208 -9.255 47 HA GLN 7 HA GLN 7 14.585 5.635 -7.870 48 1HB GLN 7 HB2 GLN 7 12.614 3.500 -8.402 49 2HB GLN 7 HB1 GLN 7 12.232 4.540 -7.036 50 1HG GLN 7 HG2 GLN 7 12.246 6.502 -8.381 51 2HG GLN 7 HG1 GLN 7 13.092 5.690 -9.697 52 1HE2 GLN 7 HE22 GLN 7 9.400 5.897 -10.461 53 2HE2 GLN 7 HE21 GLN 7 10.561 7.059 -10.034 54 H ASN 8 HN ASN 8 13.628 5.992 -5.635 55 HA ASN 8 HA ASN 8 15.310 4.598 -3.701 56 1HB ASN 8 HB2 ASN 8 14.653 7.075 -3.641 57 2HB ASN 8 HB1 ASN 8 13.079 6.533 -3.061 58 1HD2 ASN 8 HD22 ASN 8 15.535 7.146 -0.202 59 2HD2 ASN 8 HD21 ASN 8 15.152 8.082 -1.565 60 H ASN 9 HN ASN 9 11.829 5.267 -3.481 61 HA ASN 9 HA ASN 9 10.085 3.934 -2.639 62 1HB ASN 9 HB2 ASN 9 11.370 2.499 -4.641 63 2HB ASN 9 HB1 ASN 9 11.295 1.358 -3.299 64 1HD2 ASN 9 HD22 ASN 9 7.596 1.803 -3.150 65 2HD2 ASN 9 HD21 ASN 9 8.885 2.042 -2.071 66 H ASP 10 HN ASP 10 10.121 4.062 -0.458 67 HA ASP 10 HA ASP 10 11.684 1.976 0.992 68 1HB ASP 10 HB2 ASP 10 11.324 4.768 2.070 69 2HB ASP 10 HB1 ASP 10 12.424 3.516 2.643 70 H ALA 11 HN ALA 11 8.839 3.874 0.681 71 HA ALA 11 HA ALA 11 7.617 2.480 3.031 72 1HB ALA 11 HB3 ALA 11 6.852 5.092 1.702 73 2HB ALA 11 HB2 ALA 11 5.959 4.340 3.020 74 3HB ALA 11 HB1 ALA 11 7.606 4.908 3.283 75 H LEU 12 HN LEU 12 5.955 4.154 0.431 76 HA LEU 12 HA LEU 12 3.935 2.271 0.037 77 1HB LEU 12 HB2 LEU 12 5.258 4.104 -1.977 78 2HB LEU 12 HB1 LEU 12 3.788 3.196 -2.316 79 HG LEU 12 HG LEU 12 3.832 4.782 0.210 80 1HD1 LEU 12 HD13 LEU 12 3.902 5.946 -2.569 81 2HD1 LEU 12 HD12 LEU 12 2.979 6.748 -1.303 82 3HD1 LEU 12 HD11 LEU 12 4.714 6.516 -1.114 83 1HD2 LEU 12 HD22 LEU 12 1.929 3.319 -0.799 84 2HD2 LEU 12 HD21 LEU 12 1.503 4.920 -0.203 85 3HD2 LEU 12 HD23 LEU 12 1.706 4.650 -1.931 86 H SER 13 HN SER 13 3.657 0.453 -1.254 87 HA SER 13 HA SER 13 6.172 -0.871 -2.038 88 1HB SER 13 HB2 SER 13 3.385 -2.050 -1.974 89 2HB SER 13 HB1 SER 13 4.922 -2.935 -2.003 90 HG SER 13 HG1 SER 13 3.825 -1.317 0.027 91 HA PRO 14 HA PRO 14 5.385 0.048 -6.363 92 1HB PRO 14 HB2 PRO 14 6.705 -2.276 -7.355 93 2HB PRO 14 HB1 PRO 14 7.351 -0.638 -7.255 94 1HG PRO 14 HG2 PRO 14 8.007 -2.947 -5.587 95 2HG PRO 14 HG1 PRO 14 8.779 -1.361 -5.609 96 1HD PRO 14 HD1 PRO 14 7.048 -2.393 -3.582 97 2HD PRO 14 HD2 PRO 14 7.685 -0.741 -3.711 98 H ALA 15 HN ALA 15 4.684 -2.995 -4.861 99 HA ALA 15 HA ALA 15 3.077 -4.012 -7.090 100 1HB ALA 15 HB3 ALA 15 4.098 -5.021 -4.566 101 2HB ALA 15 HB2 ALA 15 2.404 -5.449 -4.785 102 3HB ALA 15 HB1 ALA 15 3.593 -5.913 -5.998 103 H ILE 16 HN ILE 16 2.579 -1.874 -4.486 104 HA ILE 16 HA ILE 16 -0.037 -2.275 -3.648 105 HB ILE 16 HB ILE 16 1.458 -0.374 -2.955 106 1HG1 ILE 16 HG12 ILE 16 -1.341 0.357 -3.885 107 2HG1 ILE 16 HG11 ILE 16 -0.941 -0.407 -2.351 108 1HG2 ILE 16 HG21 ILE 16 1.878 0.192 -5.469 109 2HG2 ILE 16 HG23 ILE 16 0.372 1.096 -5.350 110 3HG2 ILE 16 HG22 ILE 16 1.737 1.522 -4.323 111 1HD1 ILE 16 HD2 ILE 16 0.576 1.611 -1.901 112 2HD1 ILE 16 HD1 ILE 16 -0.201 2.379 -3.282 113 3HD1 ILE 16 HD3 ILE 16 -1.155 1.932 -1.872 114 NH1 ARG 17 NH1 ARG 17 2.448 2.682 -7.060 115 NH2 ARG 17 NH2 ARG 17 4.475 2.243 -8.018 116 H ARG 17 HN ARG 17 1.066 -1.405 -6.804 117 HA ARG 17 HA ARG 17 -1.494 -0.424 -7.775 118 1HB ARG 17 HB2 ARG 17 0.948 -1.429 -9.259 119 2HB ARG 17 HB1 ARG 17 -0.427 -0.631 -10.015 120 1HG ARG 17 HG2 ARG 17 0.039 1.431 -8.978 121 2HG ARG 17 HG1 ARG 17 0.999 0.683 -7.707 122 1HD ARG 17 HD2 ARG 17 2.747 0.103 -9.360 123 2HD ARG 17 HD1 ARG 17 1.784 0.838 -10.640 124 HE ARG 17 HE ARG 17 2.535 2.945 -9.890 125 1HH1 ARG 17 HH11 ARG 17 1.457 2.777 -7.158 126 2HH1 ARG 17 HH12 ARG 17 2.878 2.819 -6.167 127 1HH2 ARG 17 HH21 ARG 17 5.003 2.011 -8.834 128 2HH2 ARG 17 HH22 ARG 17 4.939 2.373 -7.142 129 NH1 ARG 18 NH1 ARG 18 3.936 -7.394 -11.428 130 NH2 ARG 18 NH2 ARG 18 3.124 -8.954 -9.968 131 H ARG 18 HN ARG 18 0.347 -3.355 -8.628 132 HA ARG 18 HA ARG 18 -1.919 -4.657 -9.830 133 1HB ARG 18 HB2 ARG 18 0.725 -5.703 -8.805 134 2HB ARG 18 HB1 ARG 18 -0.461 -6.728 -9.606 135 1HG ARG 18 HG2 ARG 18 -0.267 -5.563 -11.651 136 2HG ARG 18 HG1 ARG 18 0.452 -4.151 -10.883 137 1HD ARG 18 HD2 ARG 18 1.980 -5.877 -12.198 138 2HD ARG 18 HD1 ARG 18 2.552 -5.160 -10.692 139 HE ARG 18 HE ARG 18 1.130 -7.530 -10.035 140 1HH1 ARG 18 HH11 ARG 18 3.804 -6.538 -11.928 141 2HH1 ARG 18 HH12 ARG 18 4.788 -7.906 -11.531 142 1HH2 ARG 18 HH21 ARG 18 2.383 -9.266 -9.375 143 2HH2 ARG 18 HH22 ARG 18 3.963 -9.492 -10.047 144 H LEU 19 HN LEU 19 -1.065 -4.132 -6.597 145 HA LEU 19 HA LEU 19 -2.024 -6.497 -5.336 146 1HB LEU 19 HB2 LEU 19 -0.835 -4.369 -4.353 147 2HB LEU 19 HB1 LEU 19 -2.481 -3.798 -4.111 148 HG LEU 19 HG LEU 19 -2.792 -6.265 -3.116 149 1HD1 LEU 19 HD13 LEU 19 -0.407 -6.849 -3.668 150 2HD1 LEU 19 HD12 LEU 19 0.116 -5.613 -2.529 151 3HD1 LEU 19 HD11 LEU 19 -0.782 -7.015 -1.955 152 1HD2 LEU 19 HD23 LEU 19 -1.556 -3.865 -1.731 153 2HD2 LEU 19 HD22 LEU 19 -3.266 -4.275 -1.829 154 3HD2 LEU 19 HD21 LEU 19 -2.177 -5.265 -0.862 155 H LEU 20 HN LEU 20 -3.685 -3.926 -6.915 156 HA LEU 20 HA LEU 20 -6.257 -4.361 -5.625 157 1HB LEU 20 HB2 LEU 20 -5.458 -2.937 -8.170 158 2HB LEU 20 HB1 LEU 20 -7.112 -2.988 -7.572 159 HG LEU 20 HG LEU 20 -5.020 -2.190 -5.607 160 1HD1 LEU 20 HD13 LEU 20 -5.826 -0.542 -8.014 161 2HD1 LEU 20 HD12 LEU 20 -5.270 0.211 -6.523 162 3HD1 LEU 20 HD11 LEU 20 -4.201 -0.868 -7.416 163 1HD2 LEU 20 HD22 LEU 20 -7.517 -2.332 -5.176 164 2HD2 LEU 20 HD21 LEU 20 -6.806 -0.761 -4.815 165 3HD2 LEU 20 HD23 LEU 20 -7.720 -0.994 -6.302 166 H ALA 21 HN ALA 21 -5.014 -5.097 -8.882 167 HA ALA 21 HA ALA 21 -7.286 -6.712 -9.611 168 1HB ALA 21 HB1 ALA 21 -4.884 -5.794 -10.848 169 2HB ALA 21 HB3 ALA 21 -4.969 -7.539 -11.063 170 3HB ALA 21 HB2 ALA 21 -6.293 -6.518 -11.617 171 H GLU 22 HN GLU 22 -4.051 -7.495 -8.395 172 HA GLU 22 HA GLU 22 -4.043 -10.263 -8.533 173 1HB GLU 22 HB2 GLU 22 -2.310 -8.675 -7.468 174 2HB GLU 22 HB1 GLU 22 -3.246 -8.855 -5.989 175 1HG GLU 22 HG2 GLU 22 -1.844 -10.660 -5.691 176 2HG GLU 22 HG1 GLU 22 -3.045 -11.459 -6.703 177 H HIS 23 HN HIS 23 -6.137 -8.261 -6.681 178 HA HIS 23 HA HIS 23 -7.450 -10.704 -5.573 179 1HB HIS 23 HB2 HIS 23 -7.228 -8.137 -4.001 180 2HB HIS 23 HB1 HIS 23 -7.694 -9.735 -3.420 181 HD1 HIS 23 HD1 HIS 23 -5.515 -11.440 -4.200 182 HD2 HIS 23 HD2 HIS 23 -4.711 -7.616 -3.103 183 HE1 HIS 23 HE1 HIS 23 -3.174 -11.454 -3.561 184 H ASN 24 HN ASN 24 -7.724 -8.064 -7.490 185 HA ASN 24 HA ASN 24 -9.551 -6.823 -8.308 186 1HB ASN 24 HB2 ASN 24 -11.254 -9.133 -7.381 187 2HB ASN 24 HB1 ASN 24 -11.466 -8.119 -8.806 188 1HD2 ASN 24 HD22 ASN 24 -8.988 -9.856 -10.728 189 2HD2 ASN 24 HD21 ASN 24 -9.766 -8.357 -10.547 190 H LEU 25 HN LEU 25 -9.662 -5.115 -6.878 191 HA LEU 25 HA LEU 25 -11.776 -5.346 -4.780 192 1HB LEU 25 HB2 LEU 25 -9.063 -4.033 -4.472 193 2HB LEU 25 HB1 LEU 25 -10.372 -3.877 -3.309 194 HG LEU 25 HG LEU 25 -9.151 -6.524 -4.185 195 1HD1 LEU 25 HD12 LEU 25 -7.642 -4.973 -2.840 196 2HD1 LEU 25 HD11 LEU 25 -8.818 -5.093 -1.535 197 3HD1 LEU 25 HD13 LEU 25 -7.969 -6.532 -2.089 198 1HD2 LEU 25 HD21 LEU 25 -11.459 -5.743 -2.490 199 2HD2 LEU 25 HD23 LEU 25 -11.152 -7.253 -3.337 200 3HD2 LEU 25 HD22 LEU 25 -10.389 -6.946 -1.781 201 H ASP 26 HN ASP 26 -13.328 -3.930 -5.234 202 HA ASP 26 HA ASP 26 -12.900 -1.741 -7.099 203 1HB ASP 26 HB2 ASP 26 -15.303 -2.125 -5.307 204 2HB ASP 26 HB1 ASP 26 -15.240 -1.317 -6.871 205 H ALA 27 HN ALA 27 -11.263 -0.514 -6.025 206 HA ALA 27 HA ALA 27 -11.414 0.526 -3.402 207 1HB ALA 27 HB2 ALA 27 -10.083 1.407 -5.932 208 2HB ALA 27 HB1 ALA 27 -10.117 2.523 -4.571 209 3HB ALA 27 HB3 ALA 27 -9.362 0.942 -4.395 210 H SER 28 HN SER 28 -13.517 1.040 -5.934 211 HA SER 28 HA SER 28 -14.185 3.822 -5.458 212 1HB SER 28 HB2 SER 28 -16.244 3.251 -6.810 213 2HB SER 28 HB1 SER 28 -14.734 2.768 -7.609 214 HG SER 28 HG1 SER 28 -15.657 0.945 -5.788 215 H ALA 29 HN ALA 29 -15.185 0.764 -4.116 216 HA ALA 29 HA ALA 29 -17.435 2.003 -2.658 217 1HB ALA 29 HB3 ALA 29 -17.488 -0.354 -3.634 218 2HB ALA 29 HB2 ALA 29 -16.384 -0.814 -2.341 219 3HB ALA 29 HB1 ALA 29 -17.993 -0.211 -1.953 220 H ILE 30 HN ILE 30 -14.149 0.991 -2.117 221 HA ILE 30 HA ILE 30 -14.308 1.066 0.788 222 HB ILE 30 HB ILE 30 -11.863 1.300 -0.990 223 1HG1 ILE 30 HG12 ILE 30 -13.073 -0.728 -1.578 224 2HG1 ILE 30 HG11 ILE 30 -11.673 -1.182 -0.619 225 1HG2 ILE 30 HG21 ILE 30 -12.279 1.231 1.904 226 2HG2 ILE 30 HG23 ILE 30 -11.218 -0.064 1.364 227 3HG2 ILE 30 HG22 ILE 30 -10.821 1.609 0.995 228 1HD1 ILE 30 HD3 ILE 30 -13.362 -0.992 1.412 229 2HD1 ILE 30 HD2 ILE 30 -14.582 -1.179 0.160 230 3HD1 ILE 30 HD1 ILE 30 -13.373 -2.434 0.404 231 H LYS 31 HN LYS 31 -13.885 2.733 2.152 232 HA LYS 31 HA LYS 31 -14.149 5.421 1.187 233 1HB LYS 31 HB2 LYS 31 -13.299 5.931 3.610 234 2HB LYS 31 HB1 LYS 31 -14.857 5.139 3.398 235 1HG LYS 31 HG2 LYS 31 -14.006 3.025 3.995 236 2HG LYS 31 HG1 LYS 31 -12.344 3.494 3.651 237 1HD LYS 31 HD2 LYS 31 -12.211 4.843 5.616 238 2HD LYS 31 HD1 LYS 31 -13.955 4.808 5.850 239 1HE LYS 31 HE2 LYS 31 -12.286 2.285 5.896 240 2HE LYS 31 HE1 LYS 31 -12.559 3.243 7.345 241 1HZ LYS 31 HZ2 LYS 31 -14.903 2.562 5.762 242 2HZ LYS 31 HZ1 LYS 31 -14.156 1.291 6.607 243 3HZ LYS 31 HZ3 LYS 31 -14.715 2.657 7.447 244 H GLY 32 HN GLY 32 -12.670 6.846 0.510 245 1HA GLY 32 HA2 GLY 32 -9.774 6.225 0.973 246 2HA GLY 32 HA1 GLY 32 -10.360 6.783 -0.590 247 H THR 33 HN THR 33 -10.368 7.721 2.842 248 HA THR 33 HA THR 33 -10.926 10.490 2.361 249 HB THR 33 HB THR 33 -9.683 10.624 4.744 250 HG1 THR 33 HG1 THR 33 -8.811 8.649 4.857 251 1HG2 THR 33 HG21 THR 33 -12.338 9.472 3.956 252 2HG2 THR 33 HG23 THR 33 -11.812 9.219 5.618 253 3HG2 THR 33 HG22 THR 33 -11.997 10.854 4.992 254 H GLY 34 HN GLY 34 -7.840 8.952 3.272 255 1HA GLY 34 HA2 GLY 34 -5.639 9.762 3.000 256 2HA GLY 34 HA1 GLY 34 -6.177 10.046 1.348 257 H VAL 35 HN VAL 35 -4.718 11.886 1.386 258 HA VAL 35 HA VAL 35 -4.760 14.069 3.118 259 HB VAL 35 HB VAL 35 -4.692 14.464 0.129 260 1HG1 VAL 35 HG13 VAL 35 -3.174 15.674 2.466 261 2HG1 VAL 35 HG12 VAL 35 -2.956 16.118 0.776 262 3HG1 VAL 35 HG11 VAL 35 -4.485 16.450 1.583 263 1HG2 VAL 35 HG23 VAL 35 -2.658 13.134 1.938 264 2HG2 VAL 35 HG22 VAL 35 -3.322 12.523 0.425 265 3HG2 VAL 35 HG21 VAL 35 -2.204 13.883 0.410 266 H GLY 36 HN GLY 36 -7.206 13.046 0.903 267 1HA GLY 36 HA2 GLY 36 -9.387 14.289 1.928 268 2HA GLY 36 HA1 GLY 36 -8.650 15.610 1.027 269 H GLY 37 HN GLY 37 -8.556 12.235 0.055 270 1HA GLY 37 HA2 GLY 37 -10.635 11.668 -1.503 271 2HA GLY 37 HA1 GLY 37 -9.962 12.993 -2.446 272 NH1 ARG 38 NH1 ARG 38 -7.552 14.274 -5.435 273 NH2 ARG 38 NH2 ARG 38 -5.668 15.254 -6.277 274 H ARG 38 HN ARG 38 -7.309 11.775 -1.154 275 HA ARG 38 HA ARG 38 -6.718 10.160 -3.554 276 1HB ARG 38 HB2 ARG 38 -4.805 10.723 -1.296 277 2HB ARG 38 HB1 ARG 38 -4.439 10.417 -2.991 278 1HG ARG 38 HG2 ARG 38 -5.783 12.878 -1.832 279 2HG ARG 38 HG1 ARG 38 -4.202 12.800 -2.602 280 1HD ARG 38 HD2 ARG 38 -5.453 11.911 -4.681 281 2HD ARG 38 HD1 ARG 38 -6.923 12.472 -3.885 282 HE ARG 38 HE ARG 38 -4.861 14.525 -3.985 283 1HH1 ARG 38 HH11 ARG 38 -7.981 13.705 -4.734 284 2HH1 ARG 38 HH12 ARG 38 -8.106 14.661 -6.173 285 1HH2 ARG 38 HH21 ARG 38 -4.684 15.416 -6.208 286 2HH2 ARG 38 HH22 ARG 38 -6.189 15.656 -7.029 287 H LEU 39 HN LEU 39 -6.455 7.992 -3.574 288 HA LEU 39 HA LEU 39 -7.327 6.473 -1.240 289 1HB LEU 39 HB2 LEU 39 -7.789 5.882 -3.681 290 2HB LEU 39 HB1 LEU 39 -6.110 5.358 -3.771 291 HG LEU 39 HG LEU 39 -6.801 4.046 -1.536 292 1HD1 LEU 39 HD13 LEU 39 -9.109 4.975 -1.558 293 2HD1 LEU 39 HD12 LEU 39 -9.377 4.238 -3.135 294 3HD1 LEU 39 HD11 LEU 39 -9.116 3.222 -1.721 295 1HD2 LEU 39 HD21 LEU 39 -7.277 3.284 -4.425 296 2HD2 LEU 39 HD23 LEU 39 -5.911 2.854 -3.399 297 3HD2 LEU 39 HD22 LEU 39 -7.489 2.124 -3.117 298 H THR 40 HN THR 40 -6.102 5.177 0.080 299 HA THR 40 HA THR 40 -3.133 5.247 -0.313 300 HB THR 40 HB THR 40 -2.915 5.484 2.182 301 HG1 THR 40 HG1 THR 40 -5.578 4.981 1.816 302 1HG2 THR 40 HG23 THR 40 -4.676 7.529 0.776 303 2HG2 THR 40 HG22 THR 40 -4.009 7.780 2.387 304 3HG2 THR 40 HG21 THR 40 -2.932 7.624 1.004 305 NH1 ARG 41 NH1 ARG 41 1.565 -1.642 4.273 306 NH2 ARG 41 NH2 ARG 41 0.065 -1.219 5.944 307 H ARG 41 HN ARG 41 -2.293 3.650 1.655 308 HA ARG 41 HA ARG 41 -3.428 1.035 0.858 309 1HB ARG 41 HB2 ARG 41 -0.912 1.607 0.910 310 2HB ARG 41 HB1 ARG 41 -1.046 1.458 2.658 311 1HG ARG 41 HG2 ARG 41 -2.294 -0.815 1.994 312 2HG ARG 41 HG1 ARG 41 -1.302 -0.649 0.549 313 1HD ARG 41 HD2 ARG 41 -0.048 -1.940 2.194 314 2HD ARG 41 HD1 ARG 41 0.709 -0.355 2.047 315 HE ARG 41 HE ARG 41 -1.149 -0.091 4.124 316 1HH1 ARG 41 HH11 ARG 41 1.804 -1.591 3.304 317 2HH1 ARG 41 HH12 ARG 41 2.204 -2.051 4.924 318 1HH2 ARG 41 HH21 ARG 41 -0.820 -0.850 6.227 319 2HH2 ARG 41 HH22 ARG 41 0.679 -1.622 6.624 320 H GLU 42 HN GLU 42 -3.121 3.107 3.651 321 HA GLU 42 HA GLU 42 -3.973 1.082 5.562 322 1HB GLU 42 HB2 GLU 42 -2.690 3.407 5.877 323 2HB GLU 42 HB1 GLU 42 -4.332 3.981 6.149 324 1HG GLU 42 HG2 GLU 42 -4.611 2.054 7.795 325 2HG GLU 42 HG1 GLU 42 -2.876 1.783 7.648 326 H ASP 43 HN ASP 43 -5.675 1.576 3.182 327 HA ASP 43 HA ASP 43 -8.225 2.152 4.643 328 1HB ASP 43 HB2 ASP 43 -7.204 3.272 2.071 329 2HB ASP 43 HB1 ASP 43 -8.930 2.938 2.195 330 H VAL 44 HN VAL 44 -6.775 0.646 1.778 331 HA VAL 44 HA VAL 44 -9.109 -1.119 1.450 332 HB VAL 44 HB VAL 44 -6.506 -1.394 -0.037 333 1HG1 VAL 44 HG11 VAL 44 -8.491 -3.000 -0.281 334 2HG1 VAL 44 HG13 VAL 44 -9.372 -1.649 -0.987 335 3HG1 VAL 44 HG12 VAL 44 -7.918 -2.258 -1.771 336 1HG2 VAL 44 HG21 VAL 44 -8.498 0.833 -0.115 337 2HG2 VAL 44 HG23 VAL 44 -6.771 0.867 -0.452 338 3HG2 VAL 44 HG22 VAL 44 -7.890 0.243 -1.658 339 H GLU 45 HN GLU 45 -6.222 -1.129 3.206 340 HA GLU 45 HA GLU 45 -5.576 -3.928 3.130 341 1HB GLU 45 HB2 GLU 45 -4.709 -1.580 4.575 342 2HB GLU 45 HB1 GLU 45 -4.863 -2.947 5.670 343 1HG GLU 45 HG2 GLU 45 -3.394 -3.080 3.015 344 2HG GLU 45 HG1 GLU 45 -2.598 -2.778 4.557 345 H LYS 46 HN LYS 46 -7.613 -1.995 5.287 346 HA LYS 46 HA LYS 46 -8.339 -4.294 6.925 347 1HB LYS 46 HB2 LYS 46 -9.522 -1.514 6.712 348 2HB LYS 46 HB1 LYS 46 -10.018 -2.712 7.903 349 1HG LYS 46 HG2 LYS 46 -7.624 -2.846 8.671 350 2HG LYS 46 HG1 LYS 46 -7.245 -1.521 7.576 351 1HD LYS 46 HD2 LYS 46 -7.708 -0.267 9.454 352 2HD LYS 46 HD1 LYS 46 -9.352 -0.421 8.847 353 1HE LYS 46 HE2 LYS 46 -9.323 -1.027 11.212 354 2HE LYS 46 HE1 LYS 46 -9.636 -2.470 10.258 355 1HZ LYS 46 HZ2 LYS 46 -6.860 -2.130 10.566 356 2HZ LYS 46 HZ1 LYS 46 -7.602 -2.056 12.091 357 3HZ LYS 46 HZ3 LYS 46 -7.842 -3.409 11.094 358 H HIS 47 HN HIS 47 -8.771 -4.917 4.263 359 HA HIS 47 HA HIS 47 -11.710 -5.334 4.290 360 1HB HIS 47 HB2 HIS 47 -10.829 -3.316 2.792 361 2HB HIS 47 HB1 HIS 47 -10.467 -4.623 1.668 362 HD1 HIS 47 HD1 HIS 47 -13.345 -3.134 3.416 363 HD2 HIS 47 HD2 HIS 47 -12.666 -5.815 0.446 364 HE1 HIS 47 HE1 HIS 47 -15.530 -3.562 2.452 365 H LEU 48 HN LEU 48 -8.563 -6.126 2.931 366 HA LEU 48 HA LEU 48 -9.219 -8.341 1.336 367 1HB LEU 48 HB2 LEU 48 -6.829 -7.595 2.970 368 2HB LEU 48 HB1 LEU 48 -6.907 -9.222 2.305 369 HG LEU 48 HG LEU 48 -7.555 -6.916 0.498 370 1HD1 LEU 48 HD12 LEU 48 -4.767 -7.771 1.346 371 2HD1 LEU 48 HD11 LEU 48 -5.107 -6.767 -0.060 372 3HD1 LEU 48 HD13 LEU 48 -5.484 -6.177 1.555 373 1HD2 LEU 48 HD21 LEU 48 -7.646 -9.489 0.003 374 2HD2 LEU 48 HD23 LEU 48 -6.904 -8.426 -1.189 375 3HD2 LEU 48 HD22 LEU 48 -5.892 -9.362 -0.093 376 H ALA 49 HN ALA 49 -9.736 -7.958 4.641 377 HA ALA 49 HA ALA 49 -10.655 -10.738 4.866 378 1HB ALA 49 HB1 ALA 49 -8.064 -10.012 5.803 379 2HB ALA 49 HB3 ALA 49 -9.083 -10.285 7.213 380 3HB ALA 49 HB2 ALA 49 -8.895 -11.551 6.003 381 H LYS 50 HN LYS 50 -11.890 -11.099 6.836 382 HA LYS 50 HA LYS 50 -13.160 -8.579 7.756 383 1HB LYS 50 HB2 LYS 50 -14.168 -11.266 8.578 384 2HB LYS 50 HB1 LYS 50 -15.070 -9.814 8.158 385 1HG LYS 50 HG2 LYS 50 -14.058 -10.187 5.768 386 2HG LYS 50 HG1 LYS 50 -13.786 -11.833 6.328 387 1HD LYS 50 HD2 LYS 50 -16.185 -12.031 6.908 388 2HD LYS 50 HD1 LYS 50 -16.456 -10.385 6.347 389 1HE LYS 50 HE2 LYS 50 -15.799 -10.990 4.084 390 2HE LYS 50 HE1 LYS 50 -15.329 -12.602 4.609 391 1HZ LYS 50 HZ1 LYS 50 -18.058 -11.764 5.187 392 2HZ LYS 50 HZ3 LYS 50 -17.679 -12.085 3.564 393 3HZ LYS 50 HZ2 LYS 50 -17.457 -13.289 4.741 394 H ALA 51 HN ALA 51 -10.868 -10.824 8.773 395 HA ALA 51 HA ALA 51 -11.365 -11.013 11.565 396 1HB ALA 51 HB1 ALA 51 -8.810 -11.048 9.956 397 2HB ALA 51 HB3 ALA 51 -8.823 -11.290 11.700 398 3HB ALA 51 HB2 ALA 51 -9.674 -12.418 10.648 Raw file had 398 H/Q atoms Start of MODEL 33 1 OH TYR 1 OH TYR 1 29.272 3.097 -11.882 2 1H TYR 1 HT1 TYR 1 29.179 7.306 -9.139 3 2H TYR 1 HT3 TYR 1 30.845 7.604 -8.998 4 3H TYR 1 HT2 TYR 1 29.749 8.412 -7.983 5 HA TYR 1 HA TYR 1 30.381 9.969 -9.610 6 1HB TYR 1 HB2 TYR 1 29.758 9.208 -12.086 7 2HB TYR 1 HB1 TYR 1 31.339 8.851 -11.397 8 HD1 TYR 1 HD2 TYR 1 31.715 6.578 -10.329 9 HD2 TYR 1 HD1 TYR 1 28.243 7.442 -12.630 10 HE1 TYR 1 HE2 TYR 1 31.282 4.178 -10.577 11 HE2 TYR 1 HE1 TYR 1 27.810 5.042 -12.877 12 HH TYR 1 HH TYR 1 30.076 2.682 -12.202 13 H ALA 2 HN ALA 2 27.805 8.330 -8.585 14 HA ALA 2 HA ALA 2 25.719 9.432 -10.297 15 1HB ALA 2 HB3 ALA 2 25.426 7.332 -8.989 16 2HB ALA 2 HB2 ALA 2 25.497 8.277 -7.505 17 3HB ALA 2 HB1 ALA 2 24.173 8.519 -8.639 18 H SER 3 HN SER 3 24.541 9.905 -7.307 19 HA SER 3 HA SER 3 25.559 12.675 -6.989 20 1HB SER 3 HB2 SER 3 23.522 12.694 -8.528 21 2HB SER 3 HB1 SER 3 22.579 12.142 -7.129 22 HG SER 3 HG1 SER 3 23.922 14.551 -7.554 23 H LEU 4 HN LEU 4 24.914 13.638 -4.936 24 HA LEU 4 HA LEU 4 24.668 11.554 -2.842 25 1HB LEU 4 HB2 LEU 4 25.167 13.559 -1.321 26 2HB LEU 4 HB1 LEU 4 26.453 13.060 -2.414 27 HG LEU 4 HG LEU 4 24.576 14.984 -3.616 28 1HD1 LEU 4 HD12 LEU 4 26.206 15.698 -1.161 29 2HD1 LEU 4 HD11 LEU 4 25.663 16.902 -2.325 30 3HD1 LEU 4 HD13 LEU 4 24.484 15.960 -1.419 31 1HD2 LEU 4 HD22 LEU 4 26.830 14.177 -4.497 32 2HD2 LEU 4 HD21 LEU 4 26.626 15.925 -4.460 33 3HD2 LEU 4 HD23 LEU 4 27.578 15.123 -3.215 34 H GLU 5 HN GLU 5 22.663 13.592 -4.549 35 HA GLU 5 HA GLU 5 20.803 14.069 -2.291 36 1HB GLU 5 HB2 GLU 5 20.543 14.852 -5.205 37 2HB GLU 5 HB1 GLU 5 19.529 15.416 -3.882 38 1HG GLU 5 HG2 GLU 5 22.241 15.862 -3.115 39 2HG GLU 5 HG1 GLU 5 22.056 16.468 -4.758 40 H GLU 6 HN GLU 6 21.336 11.359 -3.249 41 HA GLU 6 HA GLU 6 18.813 10.615 -4.614 42 1HB GLU 6 HB2 GLU 6 21.221 9.643 -5.059 43 2HB GLU 6 HB1 GLU 6 20.845 8.620 -3.678 44 1HG GLU 6 HG2 GLU 6 20.021 7.349 -5.479 45 2HG GLU 6 HG1 GLU 6 18.578 8.201 -4.936 46 H GLN 7 HN GLN 7 18.160 11.633 -2.237 47 HA GLN 7 HA GLN 7 18.113 9.621 -0.127 48 1HB GLN 7 HB2 GLN 7 16.533 12.189 -0.413 49 2HB GLN 7 HB1 GLN 7 16.675 11.232 1.056 50 1HG GLN 7 HG2 GLN 7 19.044 12.427 -0.421 51 2HG GLN 7 HG1 GLN 7 18.274 13.178 0.973 52 1HE2 GLN 7 HE22 GLN 7 21.137 10.649 1.772 53 2HE2 GLN 7 HE21 GLN 7 21.003 11.664 0.418 54 H ASN 8 HN ASN 8 15.817 9.216 0.881 55 HA ASN 8 HA ASN 8 14.396 7.495 -0.859 56 1HB ASN 8 HB2 ASN 8 13.929 8.666 1.822 57 2HB ASN 8 HB1 ASN 8 12.492 8.095 0.977 58 1HD2 ASN 8 HD22 ASN 8 14.965 5.419 2.644 59 2HD2 ASN 8 HD21 ASN 8 15.059 7.087 2.942 60 H ASN 9 HN ASN 9 12.683 10.199 0.604 61 HA ASN 9 HA ASN 9 10.985 11.552 -0.312 62 1HB ASN 9 HB2 ASN 9 11.915 13.114 -1.683 63 2HB ASN 9 HB1 ASN 9 13.403 12.216 -1.401 64 1HD2 ASN 9 HD22 ASN 9 13.534 10.863 -4.676 65 2HD2 ASN 9 HD21 ASN 9 14.170 10.795 -3.103 66 H ASP 10 HN ASP 10 11.295 8.574 -1.244 67 HA ASP 10 HA ASP 10 9.829 8.676 -3.802 68 1HB ASP 10 HB2 ASP 10 10.726 6.632 -4.095 69 2HB ASP 10 HB1 ASP 10 11.523 6.799 -2.532 70 H ALA 11 HN ALA 11 7.755 7.660 -4.075 71 HA ALA 11 HA ALA 11 5.968 8.198 -1.809 72 1HB ALA 11 HB1 ALA 11 5.528 8.676 -4.326 73 2HB ALA 11 HB3 ALA 11 5.117 6.967 -4.421 74 3HB ALA 11 HB2 ALA 11 4.205 8.034 -3.359 75 H LEU 12 HN LEU 12 4.041 6.147 -2.645 76 HA LEU 12 HA LEU 12 4.833 4.062 -0.822 77 1HB LEU 12 HB2 LEU 12 2.660 3.830 -2.906 78 2HB LEU 12 HB1 LEU 12 2.735 3.055 -1.327 79 HG LEU 12 HG LEU 12 2.414 6.029 -1.869 80 1HD1 LEU 12 HD11 LEU 12 0.602 3.932 -0.625 81 2HD1 LEU 12 HD13 LEU 12 0.254 5.658 -0.651 82 3HD1 LEU 12 HD12 LEU 12 0.346 4.757 -2.159 83 1HD2 LEU 12 HD22 LEU 12 2.979 4.453 0.645 84 2HD2 LEU 12 HD21 LEU 12 3.746 5.935 0.083 85 3HD2 LEU 12 HD23 LEU 12 2.108 5.981 0.725 86 H SER 13 HN SER 13 4.171 1.674 -2.002 87 HA SER 13 HA SER 13 6.501 1.305 -3.772 88 1HB SER 13 HB2 SER 13 5.177 -0.307 -1.772 89 2HB SER 13 HB1 SER 13 5.341 -1.210 -3.291 90 HG SER 13 HG1 SER 13 7.245 -0.578 -1.560 91 HA PRO 14 HA PRO 14 4.218 0.656 -7.492 92 1HB PRO 14 HB2 PRO 14 5.418 -1.750 -8.377 93 2HB PRO 14 HB1 PRO 14 5.906 -0.106 -8.800 94 1HG PRO 14 HG2 PRO 14 7.232 -2.003 -6.983 95 2HG PRO 14 HG1 PRO 14 7.852 -0.485 -7.633 96 1HD PRO 14 HD1 PRO 14 6.972 -0.948 -4.963 97 2HD PRO 14 HD2 PRO 14 7.374 0.615 -5.701 98 H ALA 15 HN ALA 15 4.829 -2.418 -5.815 99 HA ALA 15 HA ALA 15 2.765 -3.986 -6.828 100 1HB ALA 15 HB2 ALA 15 4.529 -4.124 -4.644 101 2HB ALA 15 HB1 ALA 15 2.920 -4.354 -3.965 102 3HB ALA 15 HB3 ALA 15 3.494 -5.412 -5.251 103 H ILE 16 HN ILE 16 2.431 -1.108 -5.067 104 HA ILE 16 HA ILE 16 -0.033 -1.618 -3.698 105 HB ILE 16 HB ILE 16 1.566 0.411 -3.493 106 1HG1 ILE 16 HG12 ILE 16 -1.452 0.753 -3.609 107 2HG1 ILE 16 HG11 ILE 16 -0.527 0.194 -2.220 108 1HG2 ILE 16 HG23 ILE 16 1.235 0.873 -6.029 109 2HG2 ILE 16 HG22 ILE 16 -0.302 1.587 -5.551 110 3HG2 ILE 16 HG21 ILE 16 1.207 2.250 -4.933 111 1HD1 ILE 16 HD1 ILE 16 0.775 2.433 -2.454 112 2HD1 ILE 16 HD3 ILE 16 -0.577 2.948 -3.457 113 3HD1 ILE 16 HD2 ILE 16 -0.849 2.495 -1.777 114 NH1 ARG 17 NH2 ARG 17 -0.818 4.367 -8.813 115 NH2 ARG 17 NH1 ARG 17 0.350 5.325 -10.527 116 H ARG 17 HN ARG 17 0.697 -0.739 -7.007 117 HA ARG 17 HA ARG 17 -2.076 -0.176 -7.708 118 1HB ARG 17 HB2 ARG 17 0.437 -0.598 -9.330 119 2HB ARG 17 HB1 ARG 17 -1.132 -0.324 -10.081 120 1HG ARG 17 HG2 ARG 17 -1.361 1.803 -8.848 121 2HG ARG 17 HG1 ARG 17 0.193 1.527 -8.071 122 1HD ARG 17 HD2 ARG 17 1.117 1.322 -10.506 123 2HD ARG 17 HD1 ARG 17 -0.378 2.131 -10.972 124 HE ARG 17 HE ARG 17 1.861 3.357 -9.544 125 1HH1 ARG 17 HH21 ARG 17 -0.952 3.592 -8.195 126 2HH1 ARG 17 HH22 ARG 17 -1.418 5.164 -8.751 127 1HH2 ARG 17 HH11 ARG 17 1.093 5.268 -11.194 128 2HH2 ARG 17 HH12 ARG 17 -0.230 6.138 -10.494 129 NH1 ARG 18 NH1 ARG 18 3.982 -5.225 -10.054 130 NH2 ARG 18 NH2 ARG 18 4.280 -7.416 -10.632 131 H ARG 18 HN ARG 18 0.075 -2.942 -7.852 132 HA ARG 18 HA ARG 18 -1.885 -4.554 -9.344 133 1HB ARG 18 HB2 ARG 18 0.698 -5.409 -8.010 134 2HB ARG 18 HB1 ARG 18 -0.225 -6.335 -9.189 135 1HG ARG 18 HG2 ARG 18 0.097 -3.955 -10.515 136 2HG ARG 18 HG1 ARG 18 1.601 -4.048 -9.607 137 1HD ARG 18 HD2 ARG 18 0.492 -6.214 -11.429 138 2HD ARG 18 HD1 ARG 18 1.866 -5.168 -11.784 139 HE ARG 18 HE ARG 18 1.844 -7.351 -9.767 140 1HH1 ARG 18 HH11 ARG 18 3.359 -4.479 -9.820 141 2HH1 ARG 18 HH12 ARG 18 4.968 -5.062 -10.085 142 1HH2 ARG 18 HH21 ARG 18 3.882 -8.311 -10.830 143 2HH2 ARG 18 HH22 ARG 18 5.272 -7.289 -10.673 144 H LEU 19 HN LEU 19 -1.465 -3.625 -6.169 145 HA LEU 19 HA LEU 19 -2.105 -6.042 -4.760 146 1HB LEU 19 HB2 LEU 19 -1.223 -3.845 -3.789 147 2HB LEU 19 HB1 LEU 19 -2.878 -3.256 -3.885 148 HG LEU 19 HG LEU 19 -3.338 -5.628 -2.677 149 1HD1 LEU 19 HD13 LEU 19 -0.761 -5.957 -2.733 150 2HD1 LEU 19 HD12 LEU 19 -0.720 -4.754 -1.448 151 3HD1 LEU 19 HD11 LEU 19 -1.588 -6.267 -1.210 152 1HD2 LEU 19 HD23 LEU 19 -2.513 -2.977 -1.466 153 2HD2 LEU 19 HD22 LEU 19 -4.147 -3.573 -1.746 154 3HD2 LEU 19 HD21 LEU 19 -3.148 -4.298 -0.490 155 H LEU 20 HN LEU 20 -4.055 -3.593 -6.337 156 HA LEU 20 HA LEU 20 -6.586 -4.501 -5.267 157 1HB LEU 20 HB2 LEU 20 -5.910 -2.878 -7.732 158 2HB LEU 20 HB1 LEU 20 -7.550 -3.150 -7.152 159 HG LEU 20 HG LEU 20 -5.544 -2.144 -5.177 160 1HD1 LEU 20 HD11 LEU 20 -6.791 -0.474 -7.386 161 2HD1 LEU 20 HD13 LEU 20 -6.054 0.206 -5.939 162 3HD1 LEU 20 HD12 LEU 20 -5.071 -0.703 -7.082 163 1HD2 LEU 20 HD22 LEU 20 -7.936 -2.686 -4.622 164 2HD2 LEU 20 HD21 LEU 20 -7.519 -1.006 -4.303 165 3HD2 LEU 20 HD23 LEU 20 -8.440 -1.427 -5.743 166 H ALA 21 HN ALA 21 -4.757 -5.185 -8.206 167 HA ALA 21 HA ALA 21 -6.787 -6.822 -9.435 168 1HB ALA 21 HB2 ALA 21 -4.845 -5.803 -10.648 169 2HB ALA 21 HB1 ALA 21 -3.789 -6.960 -9.844 170 3HB ALA 21 HB3 ALA 21 -5.030 -7.527 -10.957 171 H GLU 22 HN GLU 22 -3.842 -7.646 -7.616 172 HA GLU 22 HA GLU 22 -3.974 -10.417 -7.636 173 1HB GLU 22 HB2 GLU 22 -2.335 -8.832 -6.393 174 2HB GLU 22 HB1 GLU 22 -3.467 -8.959 -5.051 175 1HG GLU 22 HG2 GLU 22 -2.217 -10.811 -4.528 176 2HG GLU 22 HG1 GLU 22 -3.237 -11.585 -5.737 177 H HIS 23 HN HIS 23 -5.954 -8.188 -5.779 178 HA HIS 23 HA HIS 23 -7.475 -10.494 -4.644 179 1HB HIS 23 HB2 HIS 23 -7.606 -7.572 -3.858 180 2HB HIS 23 HB1 HIS 23 -8.330 -8.929 -2.997 181 HD1 HIS 23 HD1 HIS 23 -6.176 -10.801 -2.677 182 HD2 HIS 23 HD2 HIS 23 -5.350 -6.831 -2.526 183 HE1 HIS 23 HE1 HIS 23 -4.071 -10.648 -1.479 184 H ASN 24 HN ASN 24 -7.594 -8.112 -7.041 185 HA ASN 24 HA ASN 24 -9.305 -7.441 -8.505 186 1HB ASN 24 HB2 ASN 24 -9.502 -10.025 -8.519 187 2HB ASN 24 HB1 ASN 24 -10.912 -9.780 -7.492 188 1HD2 ASN 24 HD22 ASN 24 -12.085 -7.530 -10.412 189 2HD2 ASN 24 HD21 ASN 24 -11.329 -7.081 -8.961 190 H LEU 25 HN LEU 25 -9.381 -5.831 -6.508 191 HA LEU 25 HA LEU 25 -12.222 -5.771 -5.547 192 1HB LEU 25 HB2 LEU 25 -9.766 -4.676 -4.153 193 2HB LEU 25 HB1 LEU 25 -11.414 -4.595 -3.544 194 HG LEU 25 HG LEU 25 -9.914 -7.170 -4.159 195 1HD1 LEU 25 HD13 LEU 25 -9.027 -5.895 -2.190 196 2HD1 LEU 25 HD12 LEU 25 -10.638 -5.932 -1.482 197 3HD1 LEU 25 HD11 LEU 25 -9.753 -7.433 -1.735 198 1HD2 LEU 25 HD22 LEU 25 -12.698 -6.511 -3.246 199 2HD2 LEU 25 HD21 LEU 25 -12.156 -7.779 -4.339 200 3HD2 LEU 25 HD23 LEU 25 -11.928 -7.955 -2.602 201 H ASP 26 HN ASP 26 -13.316 -3.846 -5.716 202 HA ASP 26 HA ASP 26 -12.049 -1.827 -7.480 203 1HB ASP 26 HB2 ASP 26 -14.905 -1.708 -6.557 204 2HB ASP 26 HB1 ASP 26 -14.211 -1.170 -8.084 205 H ALA 27 HN ALA 27 -11.609 0.231 -6.849 206 HA ALA 27 HA ALA 27 -11.656 0.787 -3.969 207 1HB ALA 27 HB3 ALA 27 -10.707 2.437 -6.326 208 2HB ALA 27 HB2 ALA 27 -10.501 2.897 -4.639 209 3HB ALA 27 HB1 ALA 27 -9.702 1.458 -5.262 210 H SER 28 HN SER 28 -13.860 1.117 -6.423 211 HA SER 28 HA SER 28 -14.970 3.701 -6.010 212 1HB SER 28 HB2 SER 28 -17.176 2.331 -6.681 213 2HB SER 28 HB1 SER 28 -15.891 2.626 -7.869 214 HG SER 28 HG1 SER 28 -15.305 0.603 -7.741 215 H ALA 29 HN ALA 29 -15.227 0.755 -4.167 216 HA ALA 29 HA ALA 29 -17.373 1.880 -2.470 217 1HB ALA 29 HB3 ALA 29 -16.254 -0.779 -2.991 218 2HB ALA 29 HB2 ALA 29 -16.560 -0.481 -1.283 219 3HB ALA 29 HB1 ALA 29 -17.869 -0.330 -2.451 220 H ILE 30 HN ILE 30 -13.973 1.713 -2.571 221 HA ILE 30 HA ILE 30 -13.702 2.087 0.357 222 HB ILE 30 HB ILE 30 -11.528 2.031 -1.755 223 1HG1 ILE 30 HG12 ILE 30 -12.732 -0.069 -1.888 224 2HG1 ILE 30 HG11 ILE 30 -11.234 -0.369 -1.023 225 1HG2 ILE 30 HG21 ILE 30 -11.561 2.430 1.136 226 2HG2 ILE 30 HG23 ILE 30 -10.584 1.035 0.699 227 3HG2 ILE 30 HG22 ILE 30 -10.228 2.609 0.004 228 1HD1 ILE 30 HD1 ILE 30 -12.685 0.119 1.122 229 2HD1 ILE 30 HD3 ILE 30 -14.045 -0.216 0.057 230 3HD1 ILE 30 HD2 ILE 30 -12.821 -1.449 0.338 231 H LYS 31 HN LYS 31 -13.276 4.014 1.292 232 HA LYS 31 HA LYS 31 -13.248 6.393 -0.488 233 1HB LYS 31 HB2 LYS 31 -13.277 6.926 2.379 234 2HB LYS 31 HB1 LYS 31 -14.419 7.431 1.138 235 1HG LYS 31 HG2 LYS 31 -15.374 5.092 1.176 236 2HG LYS 31 HG1 LYS 31 -14.339 4.751 2.558 237 1HD LYS 31 HD2 LYS 31 -15.392 6.588 3.819 238 2HD LYS 31 HD1 LYS 31 -16.403 6.975 2.431 239 1HE LYS 31 HE2 LYS 31 -17.516 4.829 2.558 240 2HE LYS 31 HE1 LYS 31 -16.388 4.259 3.780 241 1HZ LYS 31 HZ2 LYS 31 -18.037 6.656 4.247 242 2HZ LYS 31 HZ1 LYS 31 -18.659 5.101 4.526 243 3HZ LYS 31 HZ3 LYS 31 -17.293 5.635 5.381 244 H GLY 32 HN GLY 32 -11.569 7.822 -0.554 245 1HA GLY 32 HA2 GLY 32 -9.048 6.915 0.720 246 2HA GLY 32 HA1 GLY 32 -9.168 8.079 -0.596 247 H THR 33 HN THR 33 -9.293 7.617 2.841 248 HA THR 33 HA THR 33 -9.793 10.513 3.287 249 HB THR 33 HB THR 33 -9.923 9.814 5.724 250 HG1 THR 33 HG1 THR 33 -9.024 7.537 4.390 251 1HG2 THR 33 HG21 THR 33 -11.560 8.091 3.819 252 2HG2 THR 33 HG23 THR 33 -11.948 8.391 5.510 253 3HG2 THR 33 HG22 THR 33 -12.013 9.709 4.345 254 H GLY 34 HN GLY 34 -7.357 9.883 2.056 255 1HA GLY 34 HA2 GLY 34 -5.210 9.668 3.978 256 2HA GLY 34 HA1 GLY 34 -5.033 10.173 2.299 257 H VAL 35 HN VAL 35 -3.601 11.386 4.357 258 HA VAL 35 HA VAL 35 -4.642 13.661 5.584 259 HB VAL 35 HB VAL 35 -1.960 13.435 4.189 260 1HG1 VAL 35 HG13 VAL 35 -3.051 15.307 6.312 261 2HG1 VAL 35 HG12 VAL 35 -1.328 15.111 6.003 262 3HG1 VAL 35 HG11 VAL 35 -2.382 15.743 4.743 263 1HG2 VAL 35 HG21 VAL 35 -2.446 11.627 5.847 264 2HG2 VAL 35 HG23 VAL 35 -1.150 12.691 6.385 265 3HG2 VAL 35 HG22 VAL 35 -2.767 12.860 7.063 266 H GLY 36 HN GLY 36 -4.418 13.018 2.251 267 1HA GLY 36 HA2 GLY 36 -5.305 15.806 1.660 268 2HA GLY 36 HA1 GLY 36 -4.034 15.079 0.683 269 H GLY 37 HN GLY 37 -6.094 12.666 1.630 270 1HA GLY 37 HA2 GLY 37 -8.148 11.844 0.659 271 2HA GLY 37 HA1 GLY 37 -8.016 13.077 -0.592 272 NH1 ARG 38 NH1 ARG 38 -2.168 11.851 2.244 273 NH2 ARG 38 NH2 ARG 38 -0.781 13.337 1.198 274 H ARG 38 HN ARG 38 -5.264 11.149 0.291 275 HA ARG 38 HA ARG 38 -5.285 9.969 -2.432 276 1HB ARG 38 HB2 ARG 38 -3.144 10.106 -0.295 277 2HB ARG 38 HB1 ARG 38 -2.932 9.308 -1.850 278 1HG ARG 38 HG2 ARG 38 -2.776 11.288 -2.984 279 2HG ARG 38 HG1 ARG 38 -4.015 12.061 -2.000 280 1HD ARG 38 HD2 ARG 38 -1.215 11.467 -0.988 281 2HD ARG 38 HD1 ARG 38 -1.687 13.016 -1.683 282 HE ARG 38 HE ARG 38 -3.558 12.806 0.227 283 1HH1 ARG 38 HH11 ARG 38 -2.991 11.285 2.218 284 2HH1 ARG 38 HH12 ARG 38 -1.591 11.859 3.061 285 1HH2 ARG 38 HH21 ARG 38 -0.565 13.883 0.389 286 2HH2 ARG 38 HH22 ARG 38 -0.181 13.369 1.997 287 H LEU 39 HN LEU 39 -5.635 7.852 -2.799 288 HA LEU 39 HA LEU 39 -6.747 6.168 -0.782 289 1HB LEU 39 HB2 LEU 39 -7.020 5.965 -3.310 290 2HB LEU 39 HB1 LEU 39 -5.437 5.194 -3.324 291 HG LEU 39 HG LEU 39 -6.559 3.749 -1.358 292 1HD1 LEU 39 HD13 LEU 39 -8.692 5.062 -1.523 293 2HD1 LEU 39 HD12 LEU 39 -8.884 4.479 -3.173 294 3HD1 LEU 39 HD11 LEU 39 -8.926 3.343 -1.828 295 1HD2 LEU 39 HD21 LEU 39 -6.865 3.400 -4.354 296 2HD2 LEU 39 HD23 LEU 39 -5.617 2.717 -3.316 297 3HD2 LEU 39 HD22 LEU 39 -7.274 2.132 -3.202 298 H THR 40 HN THR 40 -5.449 5.863 0.989 299 HA THR 40 HA THR 40 -2.631 5.158 0.727 300 HB THR 40 HB THR 40 -2.777 4.850 3.232 301 HG1 THR 40 HG1 THR 40 -5.035 4.078 2.875 302 1HG2 THR 40 HG21 THR 40 -3.377 7.268 1.768 303 2HG2 THR 40 HG23 THR 40 -4.364 7.225 3.226 304 3HG2 THR 40 HG22 THR 40 -2.610 7.123 3.345 305 NH1 ARG 41 NH1 ARG 41 1.993 -2.622 -1.503 306 NH2 ARG 41 NH2 ARG 41 1.645 -4.362 -0.065 307 H ARG 41 HN ARG 41 -1.717 3.141 1.507 308 HA ARG 41 HA ARG 41 -3.184 0.840 0.486 309 1HB ARG 41 HB2 ARG 41 -0.611 1.303 0.471 310 2HB ARG 41 HB1 ARG 41 -0.657 0.636 2.100 311 1HG ARG 41 HG2 ARG 41 -1.741 -1.413 1.232 312 2HG ARG 41 HG1 ARG 41 -1.698 -0.747 -0.397 313 1HD ARG 41 HD2 ARG 41 0.772 -0.636 -0.291 314 2HD ARG 41 HD1 ARG 41 0.732 -1.295 1.343 315 HE ARG 41 HE ARG 41 -0.669 -3.140 -0.229 316 1HH1 ARG 41 HH11 ARG 41 1.687 -1.747 -1.879 317 2HH1 ARG 41 HH12 ARG 41 2.841 -3.037 -1.832 318 1HH2 ARG 41 HH21 ARG 41 1.079 -4.792 0.638 319 2HH2 ARG 41 HH22 ARG 41 2.487 -4.808 -0.370 320 H GLU 42 HN GLU 42 -3.398 2.473 3.323 321 HA GLU 42 HA GLU 42 -3.782 0.061 5.013 322 1HB GLU 42 HB2 GLU 42 -4.014 2.975 5.799 323 2HB GLU 42 HB1 GLU 42 -3.890 1.593 6.881 324 1HG GLU 42 HG2 GLU 42 -1.691 1.332 5.158 325 2HG GLU 42 HG1 GLU 42 -1.767 3.054 5.523 326 H ASP 43 HN ASP 43 -5.562 2.058 3.000 327 HA ASP 43 HA ASP 43 -8.063 1.918 4.550 328 1HB ASP 43 HB2 ASP 43 -7.190 3.176 1.988 329 2HB ASP 43 HB1 ASP 43 -8.903 2.815 2.179 330 H VAL 44 HN VAL 44 -6.714 0.513 1.592 331 HA VAL 44 HA VAL 44 -9.076 -1.201 1.232 332 HB VAL 44 HB VAL 44 -6.466 -1.448 -0.259 333 1HG1 VAL 44 HG11 VAL 44 -8.227 -3.159 -0.628 334 2HG1 VAL 44 HG13 VAL 44 -9.374 -1.884 -1.023 335 3HG1 VAL 44 HG12 VAL 44 -7.987 -2.174 -2.067 336 1HG2 VAL 44 HG21 VAL 44 -8.410 0.780 -0.219 337 2HG2 VAL 44 HG23 VAL 44 -6.747 0.755 -0.797 338 3HG2 VAL 44 HG22 VAL 44 -8.045 0.160 -1.826 339 H GLU 45 HN GLU 45 -6.204 -1.311 2.997 340 HA GLU 45 HA GLU 45 -5.681 -4.153 2.861 341 1HB GLU 45 HB2 GLU 45 -3.911 -2.705 3.604 342 2HB GLU 45 HB1 GLU 45 -4.921 -2.033 4.879 343 1HG GLU 45 HG2 GLU 45 -4.678 -3.887 6.234 344 2HG GLU 45 HG1 GLU 45 -4.561 -4.997 4.870 345 H LYS 46 HN LYS 46 -6.995 -2.200 5.538 346 HA LYS 46 HA LYS 46 -7.930 -4.388 7.078 347 1HB LYS 46 HB2 LYS 46 -9.061 -2.805 8.390 348 2HB LYS 46 HB1 LYS 46 -7.768 -1.854 7.668 349 1HG LYS 46 HG2 LYS 46 -9.492 -1.403 5.756 350 2HG LYS 46 HG1 LYS 46 -10.692 -1.924 6.932 351 1HD LYS 46 HD2 LYS 46 -9.258 -0.220 8.476 352 2HD LYS 46 HD1 LYS 46 -9.011 0.530 6.903 353 1HE LYS 46 HE2 LYS 46 -11.599 0.035 8.369 354 2HE LYS 46 HE1 LYS 46 -11.008 1.532 7.659 355 1HZ LYS 46 HZ3 LYS 46 -11.133 0.071 5.488 356 2HZ LYS 46 HZ2 LYS 46 -12.327 -0.735 6.388 357 3HZ LYS 46 HZ1 LYS 46 -12.477 0.928 6.075 358 H HIS 47 HN HIS 47 -9.126 -3.073 4.160 359 HA HIS 47 HA HIS 47 -11.897 -3.804 4.432 360 1HB HIS 47 HB2 HIS 47 -10.995 -2.232 2.698 361 2HB HIS 47 HB1 HIS 47 -10.271 -3.616 1.883 362 HD1 HIS 47 HD1 HIS 47 -13.689 -2.878 3.170 363 HD2 HIS 47 HD2 HIS 47 -11.914 -4.536 -0.081 364 HE1 HIS 47 HE1 HIS 47 -15.523 -3.519 1.716 365 H LEU 48 HN LEU 48 -9.037 -5.608 3.881 366 HA LEU 48 HA LEU 48 -10.362 -7.872 2.587 367 1HB LEU 48 HB2 LEU 48 -7.607 -7.315 3.634 368 2HB LEU 48 HB1 LEU 48 -8.080 -8.976 3.293 369 HG LEU 48 HG LEU 48 -8.696 -6.901 1.225 370 1HD1 LEU 48 HD11 LEU 48 -5.950 -7.907 1.971 371 2HD1 LEU 48 HD13 LEU 48 -6.324 -7.495 0.301 372 3HD1 LEU 48 HD12 LEU 48 -6.445 -6.268 1.558 373 1HD2 LEU 48 HD23 LEU 48 -9.308 -9.387 1.130 374 2HD2 LEU 48 HD22 LEU 48 -8.425 -8.767 -0.262 375 3HD2 LEU 48 HD21 LEU 48 -7.584 -9.709 0.966 376 H ALA 49 HN ALA 49 -11.443 -9.446 3.596 377 HA ALA 49 HA ALA 49 -10.692 -10.628 6.076 378 1HB ALA 49 HB3 ALA 49 -12.446 -8.243 6.234 379 2HB ALA 49 HB2 ALA 49 -12.953 -9.632 7.191 380 3HB ALA 49 HB1 ALA 49 -11.362 -8.922 7.444 381 H LYS 50 HN LYS 50 -11.534 -12.607 5.954 382 HA LYS 50 HA LYS 50 -13.564 -13.300 4.039 383 1HB LYS 50 HB2 LYS 50 -12.042 -14.712 6.167 384 2HB LYS 50 HB1 LYS 50 -13.546 -15.459 5.641 385 1HG LYS 50 HG2 LYS 50 -11.609 -16.242 4.291 386 2HG LYS 50 HG1 LYS 50 -12.789 -15.390 3.302 387 1HD LYS 50 HD2 LYS 50 -11.432 -13.503 3.072 388 2HD LYS 50 HD1 LYS 50 -10.545 -13.834 4.556 389 1HE LYS 50 HE2 LYS 50 -9.301 -14.285 2.347 390 2HE LYS 50 HE1 LYS 50 -9.283 -15.579 3.539 391 1HZ LYS 50 HZ2 LYS 50 -11.228 -15.406 1.310 392 2HZ LYS 50 HZ1 LYS 50 -9.798 -16.319 1.260 393 3HZ LYS 50 HZ3 LYS 50 -11.011 -16.704 2.383 394 H ALA 51 HN ALA 51 -15.261 -11.797 4.652 395 HA ALA 51 HA ALA 51 -16.556 -11.824 7.195 396 1HB ALA 51 HB3 ALA 51 -16.828 -10.239 5.098 397 2HB ALA 51 HB2 ALA 51 -18.125 -11.357 4.686 398 3HB ALA 51 HB1 ALA 51 -18.172 -10.476 6.210 Raw file had 398 H/Q atoms Start of MODEL 34 1 OH TYR 1 OH TYR 1 24.197 3.535 -2.690 2 1H TYR 1 HT1 TYR 1 20.253 4.491 2.522 3 2H TYR 1 HT3 TYR 1 21.685 4.190 1.660 4 3H TYR 1 HT2 TYR 1 20.201 3.611 1.072 5 HA TYR 1 HA TYR 1 20.228 1.808 2.356 6 1HB TYR 1 HB2 TYR 1 23.029 2.376 3.218 7 2HB TYR 1 HB1 TYR 1 22.344 0.905 2.532 8 HD1 TYR 1 HD1 TYR 1 21.985 0.725 0.086 9 HD2 TYR 1 HD2 TYR 1 23.828 4.166 1.777 10 HE1 TYR 1 HE1 TYR 1 22.777 1.394 -2.136 11 HE2 TYR 1 HE2 TYR 1 24.620 4.833 -0.445 12 HH TYR 1 HH TYR 1 24.872 4.207 -2.575 13 H ALA 2 HN ALA 2 18.932 1.984 4.110 14 HA ALA 2 HA ALA 2 20.200 2.406 6.705 15 1HB ALA 2 HB1 ALA 2 19.705 4.741 5.913 16 2HB ALA 2 HB3 ALA 2 17.997 4.313 5.880 17 3HB ALA 2 HB2 ALA 2 18.877 4.310 7.406 18 H SER 3 HN SER 3 19.246 0.115 6.245 19 HA SER 3 HA SER 3 16.440 -0.341 6.355 20 1HB SER 3 HB2 SER 3 18.888 -1.945 6.847 21 2HB SER 3 HB1 SER 3 17.407 -2.540 7.623 22 HG SER 3 HG1 SER 3 16.853 -3.166 5.699 23 H LEU 4 HN LEU 4 18.324 1.190 8.588 24 HA LEU 4 HA LEU 4 16.892 0.154 10.962 25 1HB LEU 4 HB2 LEU 4 19.204 2.021 10.517 26 2HB LEU 4 HB1 LEU 4 18.349 2.063 12.051 27 HG LEU 4 HG LEU 4 20.340 0.510 12.038 28 1HD1 LEU 4 HD13 LEU 4 17.782 0.087 13.119 29 2HD1 LEU 4 HD12 LEU 4 18.223 -1.464 12.416 30 3HD1 LEU 4 HD11 LEU 4 19.268 -0.712 13.613 31 1HD2 LEU 4 HD21 LEU 4 20.018 -0.211 9.645 32 2HD2 LEU 4 HD23 LEU 4 20.249 -1.552 10.760 33 3HD2 LEU 4 HD22 LEU 4 18.639 -1.172 10.162 34 H GLU 5 HN GLU 5 17.345 3.247 9.273 35 HA GLU 5 HA GLU 5 15.047 4.372 10.775 36 1HB GLU 5 HB2 GLU 5 17.088 5.609 8.918 37 2HB GLU 5 HB1 GLU 5 15.728 6.503 9.585 38 1HG GLU 5 HG2 GLU 5 16.513 6.254 11.815 39 2HG GLU 5 HG1 GLU 5 17.615 4.953 11.369 40 H GLU 6 HN GLU 6 15.481 2.611 8.040 41 HA GLU 6 HA GLU 6 13.713 4.066 6.233 42 1HB GLU 6 HB2 GLU 6 15.421 2.549 5.346 43 2HB GLU 6 HB1 GLU 6 14.675 1.194 6.186 44 1HG GLU 6 HG2 GLU 6 12.923 1.063 4.697 45 2HG GLU 6 HG1 GLU 6 12.884 2.804 4.431 46 H GLN 7 HN GLN 7 13.136 2.486 9.047 47 HA GLN 7 HA GLN 7 10.837 0.883 8.431 48 1HB GLN 7 HB2 GLN 7 12.009 2.097 10.886 49 2HB GLN 7 HB1 GLN 7 10.324 1.592 10.963 50 1HG GLN 7 HG2 GLN 7 10.945 -0.664 10.195 51 2HG GLN 7 HG1 GLN 7 12.629 -0.167 10.051 52 1HE2 GLN 7 HE22 GLN 7 12.144 0.460 13.879 53 2HE2 GLN 7 HE21 GLN 7 11.917 1.577 12.621 54 H ASN 8 HN ASN 8 9.817 2.369 6.868 55 HA ASN 8 HA ASN 8 7.505 3.612 7.888 56 1HB ASN 8 HB2 ASN 8 9.904 5.297 7.986 57 2HB ASN 8 HB1 ASN 8 8.562 6.043 7.122 58 1HD2 ASN 8 HD22 ASN 8 6.388 5.746 10.088 59 2HD2 ASN 8 HD21 ASN 8 6.320 5.330 8.445 60 H ASN 9 HN ASN 9 6.771 5.456 6.168 61 HA ASN 9 HA ASN 9 6.281 5.930 3.908 62 1HB ASN 9 HB2 ASN 9 8.926 5.399 3.820 63 2HB ASN 9 HB1 ASN 9 8.327 4.050 2.857 64 1HD2 ASN 9 HD22 ASN 9 6.639 6.527 0.596 65 2HD2 ASN 9 HD21 ASN 9 6.081 5.301 1.628 66 H ASP 10 HN ASP 10 6.495 4.095 1.724 67 HA ASP 10 HA ASP 10 4.124 2.526 2.183 68 1HB ASP 10 HB2 ASP 10 4.483 1.678 -0.074 69 2HB ASP 10 HB1 ASP 10 4.827 3.406 -0.049 70 H ALA 11 HN ALA 11 3.996 0.654 3.241 71 HA ALA 11 HA ALA 11 6.380 -0.844 3.973 72 1HB ALA 11 HB1 ALA 11 3.644 -0.726 4.800 73 2HB ALA 11 HB3 ALA 11 4.032 -2.400 4.411 74 3HB ALA 11 HB2 ALA 11 4.992 -1.528 5.603 75 H LEU 12 HN LEU 12 3.709 -1.293 1.708 76 HA LEU 12 HA LEU 12 4.681 -3.903 0.829 77 1HB LEU 12 HB2 LEU 12 2.527 -2.026 -0.139 78 2HB LEU 12 HB1 LEU 12 2.941 -3.486 -1.028 79 HG LEU 12 HG LEU 12 2.484 -3.745 1.918 80 1HD1 LEU 12 HD11 LEU 12 0.268 -3.455 -0.142 81 2HD1 LEU 12 HD13 LEU 12 0.041 -3.957 1.531 82 3HD1 LEU 12 HD12 LEU 12 0.602 -2.328 1.169 83 1HD2 LEU 12 HD22 LEU 12 3.168 -5.612 0.296 84 2HD2 LEU 12 HD21 LEU 12 1.749 -5.940 1.284 85 3HD2 LEU 12 HD23 LEU 12 1.558 -5.465 -0.400 86 H SER 13 HN SER 13 4.529 -3.841 -1.878 87 HA SER 13 HA SER 13 6.938 -2.258 -2.573 88 1HB SER 13 HB2 SER 13 6.146 -4.037 -4.682 89 2HB SER 13 HB1 SER 13 7.551 -4.185 -3.610 90 HG SER 13 HG1 SER 13 6.349 -5.276 -2.157 91 HA PRO 14 HA PRO 14 5.033 0.585 -5.295 92 1HB PRO 14 HB2 PRO 14 6.304 -0.322 -7.744 93 2HB PRO 14 HB1 PRO 14 6.598 1.158 -6.830 94 1HG PRO 14 HG2 PRO 14 8.284 -1.177 -6.947 95 2HG PRO 14 HG1 PRO 14 8.537 0.271 -5.971 96 1HD PRO 14 HD1 PRO 14 7.778 -2.347 -5.054 97 2HD PRO 14 HD2 PRO 14 7.982 -0.882 -4.081 98 H ALA 15 HN ALA 15 5.102 -2.780 -6.179 99 HA ALA 15 HA ALA 15 3.143 -2.728 -8.263 100 1HB ALA 15 HB3 ALA 15 4.593 -4.701 -6.819 101 2HB ALA 15 HB2 ALA 15 2.887 -5.122 -6.696 102 3HB ALA 15 HB1 ALA 15 3.635 -4.926 -8.278 103 H ILE 16 HN ILE 16 2.869 -1.755 -5.147 104 HA ILE 16 HA ILE 16 0.512 -2.775 -4.078 105 HB ILE 16 HB ILE 16 2.003 -0.960 -3.095 106 1HG1 ILE 16 HG12 ILE 16 -1.019 -0.652 -3.130 107 2HG1 ILE 16 HG11 ILE 16 -0.050 -1.515 -1.941 108 1HG2 ILE 16 HG21 ILE 16 1.754 0.422 -5.280 109 2HG2 ILE 16 HG23 ILE 16 0.210 0.940 -4.610 110 3HG2 ILE 16 HG22 ILE 16 1.706 1.295 -3.751 111 1HD1 ILE 16 HD2 ILE 16 1.110 0.784 -1.543 112 2HD1 ILE 16 HD1 ILE 16 -0.289 1.465 -2.368 113 3HD1 ILE 16 HD3 ILE 16 -0.504 0.548 -0.880 114 NH1 ARG 17 NH1 ARG 17 -0.050 4.934 -10.513 115 NH2 ARG 17 NH2 ARG 17 2.052 5.545 -9.858 116 H ARG 17 HN ARG 17 0.926 -0.845 -6.914 117 HA ARG 17 HA ARG 17 -1.787 0.104 -7.147 118 1HB ARG 17 HB2 ARG 17 0.419 -0.325 -9.170 119 2HB ARG 17 HB1 ARG 17 -1.149 0.350 -9.602 120 1HG ARG 17 HG2 ARG 17 -0.827 2.141 -7.906 121 2HG ARG 17 HG1 ARG 17 0.760 1.481 -7.527 122 1HD ARG 17 HD2 ARG 17 1.474 1.849 -9.871 123 2HD ARG 17 HD1 ARG 17 -0.115 2.512 -10.250 124 HE ARG 17 HE ARG 17 1.390 3.831 -8.067 125 1HH1 ARG 17 HH11 ARG 17 -0.820 4.300 -10.439 126 2HH1 ARG 17 HH12 ARG 17 -0.102 5.713 -11.138 127 1HH2 ARG 17 HH21 ARG 17 2.857 5.369 -9.293 128 2HH2 ARG 17 HH22 ARG 17 2.034 6.335 -10.473 129 NH1 ARG 18 NH1 ARG 18 1.014 -6.719 -12.921 130 NH2 ARG 18 NH2 ARG 18 -1.120 -7.498 -13.166 131 H ARG 18 HN ARG 18 -0.093 -2.772 -8.290 132 HA ARG 18 HA ARG 18 -2.387 -3.801 -9.754 133 1HB ARG 18 HB2 ARG 18 0.254 -4.964 -8.884 134 2HB ARG 18 HB1 ARG 18 -0.968 -5.968 -9.651 135 1HG ARG 18 HG2 ARG 18 0.066 -3.370 -10.848 136 2HG ARG 18 HG1 ARG 18 0.733 -4.946 -11.249 137 1HD ARG 18 HD2 ARG 18 -2.052 -5.262 -11.546 138 2HD ARG 18 HD1 ARG 18 -1.701 -3.680 -12.236 139 HE ARG 18 HE ARG 18 -0.653 -4.802 -14.015 140 1HH1 ARG 18 HH11 ARG 18 1.641 -5.941 -12.861 141 2HH1 ARG 18 HH12 ARG 18 1.368 -7.652 -12.856 142 1HH2 ARG 18 HH21 ARG 18 -2.093 -7.305 -13.290 143 2HH2 ARG 18 HH22 ARG 18 -0.801 -8.444 -13.105 144 H LEU 19 HN LEU 19 -1.347 -3.824 -6.485 145 HA LEU 19 HA LEU 19 -2.406 -6.186 -5.435 146 1HB LEU 19 HB2 LEU 19 -1.230 -4.347 -4.158 147 2HB LEU 19 HB1 LEU 19 -2.748 -3.459 -4.162 148 HG LEU 19 HG LEU 19 -3.627 -5.866 -3.254 149 1HD1 LEU 19 HD11 LEU 19 -1.279 -6.758 -3.307 150 2HD1 LEU 19 HD13 LEU 19 -0.835 -5.542 -2.113 151 3HD1 LEU 19 HD12 LEU 19 -1.998 -6.798 -1.701 152 1HD2 LEU 19 HD22 LEU 19 -2.383 -3.599 -1.669 153 2HD2 LEU 19 HD21 LEU 19 -4.071 -3.752 -2.145 154 3HD2 LEU 19 HD23 LEU 19 -3.389 -4.856 -0.955 155 H LEU 20 HN LEU 20 -4.103 -3.287 -6.473 156 HA LEU 20 HA LEU 20 -6.687 -4.035 -5.451 157 1HB LEU 20 HB2 LEU 20 -5.857 -2.204 -7.713 158 2HB LEU 20 HB1 LEU 20 -7.523 -2.379 -7.174 159 HG LEU 20 HG LEU 20 -5.457 -1.850 -5.080 160 1HD1 LEU 20 HD12 LEU 20 -6.520 0.257 -6.995 161 2HD1 LEU 20 HD11 LEU 20 -5.613 0.595 -5.524 162 3HD1 LEU 20 HD13 LEU 20 -4.841 -0.257 -6.858 163 1HD2 LEU 20 HD22 LEU 20 -7.862 -2.187 -4.545 164 2HD2 LEU 20 HD21 LEU 20 -7.331 -0.563 -4.119 165 3HD2 LEU 20 HD23 LEU 20 -8.274 -0.825 -5.583 166 H ALA 21 HN ALA 21 -4.914 -4.839 -8.339 167 HA ALA 21 HA ALA 21 -7.271 -6.112 -9.580 168 1HB ALA 21 HB2 ALA 21 -4.382 -5.989 -10.486 169 2HB ALA 21 HB1 ALA 21 -5.722 -6.618 -11.438 170 3HB ALA 21 HB3 ALA 21 -5.669 -4.910 -11.012 171 H GLU 22 HN GLU 22 -4.568 -6.952 -7.617 172 HA GLU 22 HA GLU 22 -4.398 -9.743 -8.304 173 1HB GLU 22 HB2 GLU 22 -2.730 -8.298 -6.954 174 2HB GLU 22 HB1 GLU 22 -3.770 -8.631 -5.573 175 1HG GLU 22 HG2 GLU 22 -2.478 -10.508 -5.361 176 2HG GLU 22 HG1 GLU 22 -3.511 -11.140 -6.639 177 H HIS 23 HN HIS 23 -6.160 -7.978 -5.787 178 HA HIS 23 HA HIS 23 -7.595 -10.486 -5.066 179 1HB HIS 23 HB2 HIS 23 -7.711 -7.783 -3.704 180 2HB HIS 23 HB1 HIS 23 -8.310 -9.314 -3.070 181 HD1 HIS 23 HD1 HIS 23 -6.077 -11.111 -3.329 182 HD2 HIS 23 HD2 HIS 23 -5.367 -7.215 -2.445 183 HE1 HIS 23 HE1 HIS 23 -3.873 -11.094 -2.311 184 H ASN 24 HN ASN 24 -7.987 -8.666 -7.489 185 HA ASN 24 HA ASN 24 -9.769 -7.599 -8.628 186 1HB ASN 24 HB2 ASN 24 -11.810 -9.062 -8.655 187 2HB ASN 24 HB1 ASN 24 -10.312 -9.939 -8.950 188 1HD2 ASN 24 HD22 ASN 24 -10.663 -11.976 -6.106 189 2HD2 ASN 24 HD21 ASN 24 -9.804 -11.632 -7.530 190 H LEU 25 HN LEU 25 -9.322 -6.397 -6.120 191 HA LEU 25 HA LEU 25 -12.043 -5.952 -5.013 192 1HB LEU 25 HB2 LEU 25 -9.260 -5.515 -4.039 193 2HB LEU 25 HB1 LEU 25 -10.503 -4.430 -3.433 194 HG LEU 25 HG LEU 25 -10.767 -7.458 -3.397 195 1HD1 LEU 25 HD12 LEU 25 -8.843 -6.624 -2.005 196 2HD1 LEU 25 HD11 LEU 25 -9.980 -5.618 -1.114 197 3HD1 LEU 25 HD13 LEU 25 -10.120 -7.373 -1.052 198 1HD2 LEU 25 HD22 LEU 25 -12.570 -5.269 -2.841 199 2HD2 LEU 25 HD21 LEU 25 -12.887 -6.997 -2.757 200 3HD2 LEU 25 HD23 LEU 25 -12.253 -6.149 -1.351 201 H ASP 26 HN ASP 26 -13.203 -4.307 -5.782 202 HA ASP 26 HA ASP 26 -11.956 -2.242 -7.437 203 1HB ASP 26 HB2 ASP 26 -14.701 -3.113 -6.771 204 2HB ASP 26 HB1 ASP 26 -14.521 -1.389 -7.086 205 H ALA 27 HN ALA 27 -10.867 -0.645 -6.463 206 HA ALA 27 HA ALA 27 -11.106 0.163 -3.767 207 1HB ALA 27 HB2 ALA 27 -9.880 1.260 -6.216 208 2HB ALA 27 HB1 ALA 27 -10.270 2.462 -4.989 209 3HB ALA 27 HB3 ALA 27 -9.211 1.112 -4.594 210 H SER 28 HN SER 28 -13.076 0.902 -6.499 211 HA SER 28 HA SER 28 -14.243 3.355 -5.781 212 1HB SER 28 HB2 SER 28 -14.705 1.908 -7.868 213 2HB SER 28 HB1 SER 28 -15.898 1.066 -6.860 214 HG SER 28 HG1 SER 28 -15.717 3.853 -7.369 215 H ALA 29 HN ALA 29 -14.443 0.322 -4.201 216 HA ALA 29 HA ALA 29 -16.852 1.129 -2.666 217 1HB ALA 29 HB2 ALA 29 -15.398 -1.417 -3.157 218 2HB ALA 29 HB1 ALA 29 -16.182 -1.246 -1.589 219 3HB ALA 29 HB3 ALA 29 -17.131 -1.113 -3.066 220 H ILE 30 HN ILE 30 -13.428 1.041 -2.416 221 HA ILE 30 HA ILE 30 -13.493 1.234 0.537 222 HB ILE 30 HB ILE 30 -11.089 1.402 -1.300 223 1HG1 ILE 30 HG12 ILE 30 -12.217 -0.691 -1.779 224 2HG1 ILE 30 HG11 ILE 30 -10.819 -1.055 -0.780 225 1HG2 ILE 30 HG22 ILE 30 -11.505 1.257 1.652 226 2HG2 ILE 30 HG21 ILE 30 -10.209 0.263 1.007 227 3HG2 ILE 30 HG23 ILE 30 -10.202 1.999 0.737 228 1HD1 ILE 30 HD2 ILE 30 -12.493 -0.825 1.222 229 2HD1 ILE 30 HD1 ILE 30 -13.736 -1.027 -0.008 230 3HD1 ILE 30 HD3 ILE 30 -12.540 -2.290 0.250 231 H LYS 31 HN LYS 31 -12.034 2.992 1.487 232 HA LYS 31 HA LYS 31 -12.882 5.567 0.288 233 1HB LYS 31 HB2 LYS 31 -11.705 4.853 2.982 234 2HB LYS 31 HB1 LYS 31 -12.052 6.504 2.482 235 1HG LYS 31 HG2 LYS 31 -14.303 6.236 2.731 236 2HG LYS 31 HG1 LYS 31 -14.282 4.620 2.035 237 1HD LYS 31 HD2 LYS 31 -13.158 5.158 4.792 238 2HD LYS 31 HD1 LYS 31 -14.869 4.824 4.551 239 1HE LYS 31 HE2 LYS 31 -13.067 2.955 3.144 240 2HE LYS 31 HE1 LYS 31 -12.942 2.891 4.896 241 1HZ LYS 31 HZ3 LYS 31 -15.539 2.897 4.705 242 2HZ LYS 31 HZ2 LYS 31 -15.210 2.251 3.169 243 3HZ LYS 31 HZ1 LYS 31 -14.646 1.458 4.561 244 H GLY 32 HN GLY 32 -11.389 7.294 -0.033 245 1HA GLY 32 HA2 GLY 32 -8.510 6.689 0.097 246 2HA GLY 32 HA1 GLY 32 -9.160 6.898 -1.527 247 H THR 33 HN THR 33 -9.676 8.560 1.582 248 HA THR 33 HA THR 33 -10.014 11.141 0.411 249 HB THR 33 HB THR 33 -9.797 11.995 2.717 250 HG1 THR 33 HG1 THR 33 -9.130 10.047 4.148 251 1HG2 THR 33 HG22 THR 33 -11.496 9.809 2.027 252 2HG2 THR 33 HG21 THR 33 -10.832 9.447 3.618 253 3HG2 THR 33 HG23 THR 33 -11.721 10.945 3.354 254 H GLY 34 HN GLY 34 -7.319 9.274 0.404 255 1HA GLY 34 HA2 GLY 34 -5.141 10.822 1.165 256 2HA GLY 34 HA1 GLY 34 -5.116 9.790 -0.262 257 H VAL 35 HN VAL 35 -3.612 11.990 -0.403 258 HA VAL 35 HA VAL 35 -4.803 14.410 -1.250 259 HB VAL 35 HB VAL 35 -2.192 13.068 -1.914 260 1HG1 VAL 35 HG11 VAL 35 -3.426 15.535 -3.126 261 2HG1 VAL 35 HG13 VAL 35 -1.682 15.451 -2.897 262 3HG1 VAL 35 HG12 VAL 35 -2.495 14.266 -3.914 263 1HG2 VAL 35 HG22 VAL 35 -2.770 14.225 0.328 264 2HG2 VAL 35 HG21 VAL 35 -1.283 14.728 -0.470 265 3HG2 VAL 35 HG23 VAL 35 -2.726 15.730 -0.582 266 H GLY 36 HN GLY 36 -5.721 15.091 -3.120 267 1HA GLY 36 HA2 GLY 36 -6.826 14.877 -5.184 268 2HA GLY 36 HA1 GLY 36 -5.348 14.075 -5.707 269 H GLY 37 HN GLY 37 -7.558 12.976 -3.190 270 1HA GLY 37 HA2 GLY 37 -8.789 10.986 -3.009 271 2HA GLY 37 HA1 GLY 37 -9.068 11.137 -4.741 272 NH1 ARG 38 NH1 ARG 38 -0.129 5.974 -5.592 273 NH2 ARG 38 NH2 ARG 38 0.327 8.018 -6.506 274 H ARG 38 HN ARG 38 -5.906 10.852 -3.239 275 HA ARG 38 HA ARG 38 -5.280 8.561 -4.945 276 1HB ARG 38 HB2 ARG 38 -3.574 10.264 -4.459 277 2HB ARG 38 HB1 ARG 38 -3.676 9.888 -2.743 278 1HG ARG 38 HG2 ARG 38 -2.624 7.824 -2.994 279 2HG ARG 38 HG1 ARG 38 -3.135 7.652 -4.670 280 1HD ARG 38 HD2 ARG 38 -1.527 9.319 -5.398 281 2HD ARG 38 HD1 ARG 38 -1.122 9.723 -3.730 282 HE ARG 38 HE ARG 38 0.023 7.579 -3.543 283 1HH1 ARG 38 HH11 ARG 38 -0.433 5.437 -4.805 284 2HH1 ARG 38 HH12 ARG 38 0.124 5.515 -6.443 285 1HH2 ARG 38 HH21 ARG 38 0.366 9.012 -6.405 286 2HH2 ARG 38 HH22 ARG 38 0.588 7.592 -7.373 287 H LEU 39 HN LEU 39 -5.213 6.449 -4.374 288 HA LEU 39 HA LEU 39 -6.371 5.719 -1.765 289 1HB LEU 39 HB2 LEU 39 -6.993 4.627 -3.983 290 2HB LEU 39 HB1 LEU 39 -5.418 3.843 -3.933 291 HG LEU 39 HG LEU 39 -6.271 3.287 -1.422 292 1HD1 LEU 39 HD13 LEU 39 -8.455 4.460 -1.922 293 2HD1 LEU 39 HD12 LEU 39 -8.778 3.223 -3.134 294 3HD1 LEU 39 HD11 LEU 39 -8.646 2.779 -1.435 295 1HD2 LEU 39 HD21 LEU 39 -6.977 1.767 -3.958 296 2HD2 LEU 39 HD23 LEU 39 -5.466 1.641 -3.063 297 3HD2 LEU 39 HD22 LEU 39 -6.966 1.072 -2.339 298 H THR 40 HN THR 40 -5.225 5.075 -0.051 299 HA THR 40 HA THR 40 -2.295 4.700 -0.384 300 HB THR 40 HB THR 40 -2.118 5.200 1.976 301 HG1 THR 40 HG1 THR 40 -3.715 4.568 3.237 302 1HG2 THR 40 HG22 THR 40 -3.227 7.063 0.371 303 2HG2 THR 40 HG21 THR 40 -4.610 6.772 1.421 304 3HG2 THR 40 HG23 THR 40 -3.085 7.324 2.106 305 NH1 ARG 41 NH1 ARG 41 1.446 0.071 5.631 306 NH2 ARG 41 NH2 ARG 41 0.523 -1.786 6.589 307 H ARG 41 HN ARG 41 -2.708 3.310 2.403 308 HA ARG 41 HA ARG 41 -3.287 0.582 1.298 309 1HB ARG 41 HB2 ARG 41 -0.834 1.093 1.768 310 2HB ARG 41 HB1 ARG 41 -1.273 1.181 3.470 311 1HG ARG 41 HG2 ARG 41 -2.381 -1.145 3.076 312 2HG ARG 41 HG1 ARG 41 -1.400 -1.198 1.617 313 1HD ARG 41 HD2 ARG 41 -0.133 -2.257 3.396 314 2HD ARG 41 HD1 ARG 41 0.622 -0.700 3.061 315 HE ARG 41 HE ARG 41 -1.368 -0.465 5.148 316 1HH1 ARG 41 HH11 ARG 41 1.400 0.790 4.936 317 2HH1 ARG 41 HH12 ARG 41 2.213 0.044 6.271 318 1HH2 ARG 41 HH21 ARG 41 -0.215 -2.460 6.614 319 2HH2 ARG 41 HH22 ARG 41 1.275 -1.845 7.246 320 H GLU 42 HN GLU 42 -2.949 2.395 4.343 321 HA GLU 42 HA GLU 42 -4.329 0.659 6.050 322 1HB GLU 42 HB2 GLU 42 -3.292 3.190 6.277 323 2HB GLU 42 HB1 GLU 42 -5.018 3.490 6.453 324 1HG GLU 42 HG2 GLU 42 -5.031 1.539 8.127 325 2HG GLU 42 HG1 GLU 42 -3.274 1.647 8.106 326 H ASP 43 HN ASP 43 -5.543 2.315 3.356 327 HA ASP 43 HA ASP 43 -8.316 2.462 4.293 328 1HB ASP 43 HB2 ASP 43 -7.334 2.675 1.441 329 2HB ASP 43 HB1 ASP 43 -8.820 3.333 2.121 330 H VAL 44 HN VAL 44 -6.347 0.310 2.340 331 HA VAL 44 HA VAL 44 -8.695 -1.391 1.731 332 HB VAL 44 HB VAL 44 -5.789 -1.498 0.902 333 1HG1 VAL 44 HG11 VAL 44 -8.011 -3.508 0.640 334 2HG1 VAL 44 HG13 VAL 44 -6.834 -3.354 -0.661 335 3HG1 VAL 44 HG12 VAL 44 -6.302 -3.781 0.961 336 1HG2 VAL 44 HG22 VAL 44 -7.328 0.177 -0.176 337 2HG2 VAL 44 HG21 VAL 44 -6.704 -1.020 -1.306 338 3HG2 VAL 44 HG23 VAL 44 -8.350 -1.160 -0.695 339 H GLU 45 HN GLU 45 -6.157 -1.147 4.007 340 HA GLU 45 HA GLU 45 -5.766 -3.889 4.688 341 1HB GLU 45 HB2 GLU 45 -4.546 -1.709 5.502 342 2HB GLU 45 HB1 GLU 45 -5.747 -1.748 6.788 343 1HG GLU 45 HG2 GLU 45 -5.084 -4.162 7.206 344 2HG GLU 45 HG1 GLU 45 -3.751 -3.921 6.079 345 H LYS 46 HN LYS 46 -8.008 -1.482 6.037 346 HA LYS 46 HA LYS 46 -9.285 -3.417 7.791 347 1HB LYS 46 HB2 LYS 46 -10.106 -0.646 6.890 348 2HB LYS 46 HB1 LYS 46 -10.981 -1.585 8.094 349 1HG LYS 46 HG2 LYS 46 -8.152 -1.578 8.710 350 2HG LYS 46 HG1 LYS 46 -8.733 0.073 8.531 351 1HD LYS 46 HD2 LYS 46 -10.596 -0.427 10.100 352 2HD LYS 46 HD1 LYS 46 -9.974 -2.061 10.301 353 1HE LYS 46 HE2 LYS 46 -8.648 0.541 11.101 354 2HE LYS 46 HE1 LYS 46 -9.105 -0.799 12.144 355 1HZ LYS 46 HZ3 LYS 46 -7.461 -2.177 11.037 356 2HZ LYS 46 HZ2 LYS 46 -7.015 -0.875 10.041 357 3HZ LYS 46 HZ1 LYS 46 -6.742 -0.796 11.716 358 H HIS 47 HN HIS 47 -9.175 -4.143 4.959 359 HA HIS 47 HA HIS 47 -12.067 -4.704 4.620 360 1HB HIS 47 HB2 HIS 47 -11.135 -2.617 3.261 361 2HB HIS 47 HB1 HIS 47 -10.570 -3.881 2.172 362 HD1 HIS 47 HD1 HIS 47 -13.650 -2.361 3.374 363 HD2 HIS 47 HD2 HIS 47 -12.606 -5.413 0.914 364 HE1 HIS 47 HE1 HIS 47 -15.692 -2.941 2.201 365 H LEU 48 HN LEU 48 -9.105 -5.915 4.903 366 HA LEU 48 HA LEU 48 -9.354 -7.956 2.760 367 1HB LEU 48 HB2 LEU 48 -7.157 -7.010 4.543 368 2HB LEU 48 HB1 LEU 48 -7.098 -8.682 3.994 369 HG LEU 48 HG LEU 48 -7.669 -6.504 2.000 370 1HD1 LEU 48 HD12 LEU 48 -4.961 -7.270 3.136 371 2HD1 LEU 48 HD11 LEU 48 -5.160 -6.440 1.595 372 3HD1 LEU 48 HD13 LEU 48 -5.679 -5.664 3.089 373 1HD2 LEU 48 HD22 LEU 48 -7.625 -9.176 1.751 374 2HD2 LEU 48 HD21 LEU 48 -7.069 -8.122 0.455 375 3HD2 LEU 48 HD23 LEU 48 -5.904 -8.873 1.540 376 H ALA 49 HN ALA 49 -8.382 -10.195 3.770 377 HA ALA 49 HA ALA 49 -10.448 -11.489 5.082 378 1HB ALA 49 HB1 ALA 49 -8.317 -12.512 4.128 379 2HB ALA 49 HB3 ALA 49 -7.553 -12.124 5.665 380 3HB ALA 49 HB2 ALA 49 -8.913 -13.240 5.616 381 H LYS 50 HN LYS 50 -11.006 -11.945 7.211 382 HA LYS 50 HA LYS 50 -10.299 -9.877 9.149 383 1HB LYS 50 HB2 LYS 50 -11.919 -12.385 9.628 384 2HB LYS 50 HB1 LYS 50 -11.956 -10.898 10.567 385 1HG LYS 50 HG2 LYS 50 -12.726 -9.695 8.480 386 2HG LYS 50 HG1 LYS 50 -12.866 -11.264 7.695 387 1HD LYS 50 HD2 LYS 50 -14.374 -11.964 9.630 388 2HD LYS 50 HD1 LYS 50 -14.387 -10.275 10.123 389 1HE LYS 50 HE2 LYS 50 -15.628 -11.562 7.731 390 2HE LYS 50 HE1 LYS 50 -16.239 -10.257 8.738 391 1HZ LYS 50 HZ3 LYS 50 -14.229 -8.987 7.717 392 2HZ LYS 50 HZ2 LYS 50 -14.371 -10.148 6.485 393 3HZ LYS 50 HZ1 LYS 50 -15.684 -9.136 6.854 394 H ALA 51 HN ALA 51 -8.192 -10.091 9.805 395 HA ALA 51 HA ALA 51 -7.610 -12.212 11.705 396 1HB ALA 51 HB3 ALA 51 -6.421 -12.278 8.951 397 2HB ALA 51 HB2 ALA 51 -5.471 -12.849 10.318 398 3HB ALA 51 HB1 ALA 51 -7.011 -13.611 9.937 Raw file had 398 H/Q atoms Start of MODEL 35 1 OH TYR 1 OH TYR 1 19.063 15.785 -23.008 2 1H TYR 1 HT3 TYR 1 22.681 11.411 -17.716 3 2H TYR 1 HT2 TYR 1 22.633 12.434 -19.072 4 3H TYR 1 HT1 TYR 1 21.914 12.922 -17.612 5 HA TYR 1 HA TYR 1 20.013 12.163 -18.436 6 1HB TYR 1 HB2 TYR 1 21.841 10.940 -20.470 7 2HB TYR 1 HB1 TYR 1 20.179 10.360 -20.371 8 HD1 TYR 1 HD1 TYR 1 18.326 12.220 -20.317 9 HD2 TYR 1 HD2 TYR 1 22.293 12.896 -21.695 10 HE1 TYR 1 HE1 TYR 1 17.562 14.200 -21.544 11 HE2 TYR 1 HE2 TYR 1 21.529 14.876 -22.922 12 HH TYR 1 HH TYR 1 18.722 15.494 -23.856 13 H ALA 2 HN ALA 2 22.349 10.416 -16.947 14 HA ALA 2 HA ALA 2 20.776 7.904 -16.785 15 1HB ALA 2 HB3 ALA 2 23.509 8.674 -15.736 16 2HB ALA 2 HB2 ALA 2 22.752 7.115 -15.427 17 3HB ALA 2 HB1 ALA 2 23.149 7.588 -17.075 18 H SER 3 HN SER 3 19.066 9.258 -15.670 19 HA SER 3 HA SER 3 19.424 8.946 -12.754 20 1HB SER 3 HB2 SER 3 18.264 11.372 -12.654 21 2HB SER 3 HB1 SER 3 20.030 11.199 -12.714 22 HG SER 3 HG1 SER 3 18.466 12.324 -14.514 23 H LEU 4 HN LEU 4 17.880 7.227 -13.375 24 HA LEU 4 HA LEU 4 15.164 8.177 -14.084 25 1HB LEU 4 HB2 LEU 4 16.331 5.405 -13.746 26 2HB LEU 4 HB1 LEU 4 14.644 5.715 -14.141 27 HG LEU 4 HG LEU 4 16.595 7.170 -15.826 28 1HD1 LEU 4 HD11 LEU 4 16.303 4.148 -15.973 29 2HD1 LEU 4 HD13 LEU 4 17.095 5.146 -17.187 30 3HD1 LEU 4 HD12 LEU 4 17.777 5.022 -15.569 31 1HD2 LEU 4 HD23 LEU 4 14.118 7.128 -16.175 32 2HD2 LEU 4 HD22 LEU 4 15.000 6.507 -17.567 33 3HD2 LEU 4 HD21 LEU 4 14.211 5.392 -16.454 34 H GLU 5 HN GLU 5 16.618 6.086 -11.590 35 HA GLU 5 HA GLU 5 14.254 6.525 -9.874 36 1HB GLU 5 HB2 GLU 5 15.712 4.961 -8.325 37 2HB GLU 5 HB1 GLU 5 14.891 4.291 -9.725 38 1HG GLU 5 HG2 GLU 5 17.321 3.611 -9.533 39 2HG GLU 5 HG1 GLU 5 16.916 4.399 -11.055 40 H GLU 6 HN GLU 6 15.665 8.858 -10.332 41 HA GLU 6 HA GLU 6 17.387 9.307 -7.968 42 1HB GLU 6 HB2 GLU 6 17.888 10.241 -10.293 43 2HB GLU 6 HB1 GLU 6 16.550 11.352 -10.028 44 1HG GLU 6 HG2 GLU 6 17.964 11.584 -7.668 45 2HG GLU 6 HG1 GLU 6 19.252 11.364 -8.850 46 H GLN 7 HN GLN 7 14.759 11.224 -9.409 47 HA GLN 7 HA GLN 7 13.917 11.991 -6.659 48 1HB GLN 7 HB2 GLN 7 12.936 13.120 -9.287 49 2HB GLN 7 HB1 GLN 7 12.754 13.827 -7.685 50 1HG GLN 7 HG2 GLN 7 15.501 13.422 -7.898 51 2HG GLN 7 HG1 GLN 7 15.039 13.948 -9.515 52 1HE2 GLN 7 HE22 GLN 7 14.049 16.513 -6.447 53 2HE2 GLN 7 HE21 GLN 7 13.842 14.842 -6.230 54 H ASN 8 HN ASN 8 11.254 12.708 -7.422 55 HA ASN 8 HA ASN 8 9.125 11.710 -7.318 56 1HB ASN 8 HB2 ASN 8 10.553 10.168 -9.477 57 2HB ASN 8 HB1 ASN 8 8.888 9.788 -9.044 58 1HD2 ASN 8 HD22 ASN 8 9.513 13.632 -10.378 59 2HD2 ASN 8 HD21 ASN 8 10.607 12.949 -9.274 60 H ASN 9 HN ASN 9 10.124 8.586 -8.218 61 HA ASN 9 HA ASN 9 10.049 6.558 -7.025 62 1HB ASN 9 HB2 ASN 9 11.612 8.422 -5.263 63 2HB ASN 9 HB1 ASN 9 11.228 6.802 -4.692 64 1HD2 ASN 9 HD22 ASN 9 14.364 6.164 -6.362 65 2HD2 ASN 9 HD21 ASN 9 13.729 6.655 -4.866 66 H ASP 10 HN ASP 10 7.841 6.297 -6.741 67 HA ASP 10 HA ASP 10 6.106 7.639 -5.029 68 1HB ASP 10 HB2 ASP 10 6.131 4.644 -5.497 69 2HB ASP 10 HB1 ASP 10 4.745 5.606 -4.991 70 H ALA 11 HN ALA 11 5.773 7.743 -2.875 71 HA ALA 11 HA ALA 11 7.791 6.875 -1.050 72 1HB ALA 11 HB1 ALA 11 5.248 8.288 -0.916 73 2HB ALA 11 HB3 ALA 11 5.489 7.241 0.478 74 3HB ALA 11 HB2 ALA 11 6.681 8.476 0.089 75 H LEU 12 HN LEU 12 4.782 5.424 -2.103 76 HA LEU 12 HA LEU 12 4.844 3.321 -0.076 77 1HB LEU 12 HB2 LEU 12 3.291 3.048 -2.626 78 2HB LEU 12 HB1 LEU 12 2.839 2.578 -0.992 79 HG LEU 12 HG LEU 12 2.992 5.412 -2.077 80 1HD1 LEU 12 HD11 LEU 12 0.985 4.043 -2.698 81 2HD1 LEU 12 HD13 LEU 12 0.665 3.799 -0.984 82 3HD1 LEU 12 HD12 LEU 12 0.584 5.416 -1.672 83 1HD2 LEU 12 HD21 LEU 12 2.775 4.290 0.701 84 2HD2 LEU 12 HD23 LEU 12 3.651 5.714 0.144 85 3HD2 LEU 12 HD22 LEU 12 1.900 5.767 0.314 86 H SER 13 HN SER 13 4.288 1.038 -1.585 87 HA SER 13 HA SER 13 6.985 0.493 -2.668 88 1HB SER 13 HB2 SER 13 6.753 -1.628 -1.841 89 2HB SER 13 HB1 SER 13 5.361 -0.969 -0.959 90 HG SER 13 HG1 SER 13 5.216 -2.796 -2.738 91 HA PRO 14 HA PRO 14 5.524 0.407 -6.871 92 1HB PRO 14 HB2 PRO 14 7.061 -1.816 -7.748 93 2HB PRO 14 HB1 PRO 14 7.464 -0.108 -7.919 94 1HG PRO 14 HG2 PRO 14 8.620 -2.083 -6.076 95 2HG PRO 14 HG1 PRO 14 9.185 -0.449 -6.430 96 1HD PRO 14 HD1 PRO 14 7.886 -1.308 -4.044 97 2HD PRO 14 HD2 PRO 14 8.245 0.363 -4.521 98 H ALA 15 HN ALA 15 5.792 -2.678 -5.173 99 HA ALA 15 HA ALA 15 3.964 -4.091 -6.927 100 1HB ALA 15 HB3 ALA 15 5.624 -4.710 -4.661 101 2HB ALA 15 HB2 ALA 15 4.009 -5.358 -4.397 102 3HB ALA 15 HB1 ALA 15 4.914 -5.811 -5.838 103 H ILE 16 HN ILE 16 3.211 -1.524 -5.302 104 HA ILE 16 HA ILE 16 0.941 -2.469 -3.711 105 HB ILE 16 HB ILE 16 2.277 -0.345 -3.255 106 1HG1 ILE 16 HG12 ILE 16 -0.744 -0.308 -3.530 107 2HG1 ILE 16 HG11 ILE 16 0.189 -0.708 -2.094 108 1HG2 ILE 16 HG23 ILE 16 2.068 0.278 -5.778 109 2HG2 ILE 16 HG22 ILE 16 0.479 0.890 -5.334 110 3HG2 ILE 16 HG21 ILE 16 1.924 1.566 -4.589 111 1HD1 ILE 16 HD1 ILE 16 1.174 1.710 -2.384 112 2HD1 ILE 16 HD3 ILE 16 -0.261 1.985 -3.363 113 3HD1 ILE 16 HD2 ILE 16 -0.425 1.519 -1.673 114 NH1 ARG 17 NH2 ARG 17 1.908 0.766 -12.814 115 NH2 ARG 17 NH1 ARG 17 3.833 -0.406 -12.434 116 H ARG 17 HN ARG 17 1.506 -1.434 -6.973 117 HA ARG 17 HA ARG 17 -1.263 -0.839 -7.609 118 1HB ARG 17 HB2 ARG 17 0.897 -1.663 -9.556 119 2HB ARG 17 HB1 ARG 17 -0.529 -0.687 -9.885 120 1HG ARG 17 HG2 ARG 17 0.337 1.055 -8.323 121 2HG ARG 17 HG1 ARG 17 1.787 0.088 -8.085 122 1HD ARG 17 HD2 ARG 17 0.836 1.357 -10.666 123 2HD ARG 17 HD1 ARG 17 2.322 1.707 -9.785 124 HE ARG 17 HE ARG 17 2.493 -1.007 -10.374 125 1HH1 ARG 17 HH21 ARG 17 1.038 1.117 -12.468 126 2HH1 ARG 17 HH22 ARG 17 2.178 0.941 -13.759 127 1HH2 ARG 17 HH11 ARG 17 4.405 -0.932 -11.805 128 2HH2 ARG 17 HH12 ARG 17 4.136 -0.250 -13.374 129 NH1 ARG 18 NH1 ARG 18 3.286 -8.907 -8.911 130 NH2 ARG 18 NH2 ARG 18 3.400 -9.727 -11.041 131 H ARG 18 HN ARG 18 0.855 -3.617 -8.279 132 HA ARG 18 HA ARG 18 -1.144 -5.221 -9.539 133 1HB ARG 18 HB2 ARG 18 1.288 -6.099 -7.961 134 2HB ARG 18 HB1 ARG 18 0.367 -7.115 -9.064 135 1HG ARG 18 HG2 ARG 18 0.896 -5.590 -10.929 136 2HG ARG 18 HG1 ARG 18 1.783 -4.539 -9.832 137 1HD ARG 18 HD2 ARG 18 3.371 -5.999 -10.987 138 2HD ARG 18 HD1 ARG 18 3.298 -6.469 -9.291 139 HE ARG 18 HE ARG 18 1.552 -7.929 -11.196 140 1HH1 ARG 18 HH11 ARG 18 2.972 -8.194 -8.283 141 2HH1 ARG 18 HH12 ARG 18 3.807 -9.687 -8.563 142 1HH2 ARG 18 HH21 ARG 18 3.171 -9.628 -12.009 143 2HH2 ARG 18 HH22 ARG 18 3.923 -10.520 -10.728 144 H LEU 19 HN LEU 19 -0.390 -4.614 -6.190 145 HA LEU 19 HA LEU 19 -1.612 -6.795 -4.914 146 1HB LEU 19 HB2 LEU 19 -0.414 -4.773 -3.871 147 2HB LEU 19 HB1 LEU 19 -1.971 -3.956 -3.958 148 HG LEU 19 HG LEU 19 -2.760 -6.296 -2.846 149 1HD1 LEU 19 HD13 LEU 19 -0.394 -7.125 -2.822 150 2HD1 LEU 19 HD12 LEU 19 0.033 -5.786 -1.762 151 3HD1 LEU 19 HD11 LEU 19 -1.091 -7.023 -1.208 152 1HD2 LEU 19 HD23 LEU 19 -1.548 -3.927 -1.376 153 2HD2 LEU 19 HD22 LEU 19 -3.207 -4.037 -1.958 154 3HD2 LEU 19 HD21 LEU 19 -2.655 -5.100 -0.668 155 H LEU 20 HN LEU 20 -3.099 -3.912 -6.299 156 HA LEU 20 HA LEU 20 -5.784 -4.653 -5.431 157 1HB LEU 20 HB2 LEU 20 -4.714 -2.582 -7.350 158 2HB LEU 20 HB1 LEU 20 -6.437 -2.812 -7.081 159 HG LEU 20 HG LEU 20 -4.732 -2.581 -4.648 160 1HD1 LEU 20 HD11 LEU 20 -5.227 -0.342 -6.618 161 2HD1 LEU 20 HD13 LEU 20 -4.999 -0.017 -4.903 162 3HD1 LEU 20 HD12 LEU 20 -3.717 -0.787 -5.831 163 1HD2 LEU 20 HD21 LEU 20 -7.330 -2.825 -4.894 164 2HD2 LEU 20 HD23 LEU 20 -6.700 -1.662 -3.732 165 3HD2 LEU 20 HD22 LEU 20 -7.284 -1.112 -5.300 166 H ALA 21 HN ALA 21 -4.155 -4.538 -8.595 167 HA ALA 21 HA ALA 21 -6.274 -5.762 -10.061 168 1HB ALA 21 HB3 ALA 21 -3.407 -5.193 -10.504 169 2HB ALA 21 HB2 ALA 21 -4.064 -6.518 -11.459 170 3HB ALA 21 HB1 ALA 21 -4.784 -4.915 -11.565 171 H GLU 22 HN GLU 22 -4.493 -7.041 -7.600 172 HA GLU 22 HA GLU 22 -4.393 -9.787 -8.709 173 1HB GLU 22 HB2 GLU 22 -2.446 -9.268 -7.466 174 2HB GLU 22 HB1 GLU 22 -3.373 -8.510 -6.176 175 1HG GLU 22 HG2 GLU 22 -4.140 -10.589 -5.344 176 2HG GLU 22 HG1 GLU 22 -3.762 -11.430 -6.845 177 H HIS 23 HN HIS 23 -5.868 -8.024 -6.004 178 HA HIS 23 HA HIS 23 -7.642 -10.349 -5.485 179 1HB HIS 23 HB2 HIS 23 -7.448 -7.747 -3.949 180 2HB HIS 23 HB1 HIS 23 -8.221 -9.237 -3.418 181 HD1 HIS 23 HD1 HIS 23 -6.345 -11.274 -3.486 182 HD2 HIS 23 HD2 HIS 23 -4.909 -7.510 -2.993 183 HE1 HIS 23 HE1 HIS 23 -4.128 -11.571 -2.545 184 H ASN 24 HN ASN 24 -7.648 -7.685 -7.423 185 HA ASN 24 HA ASN 24 -9.358 -6.376 -8.398 186 1HB ASN 24 HB2 ASN 24 -10.195 -9.191 -8.304 187 2HB ASN 24 HB1 ASN 24 -11.538 -8.063 -8.473 188 1HD2 ASN 24 HD22 ASN 24 -8.764 -8.376 -11.481 189 2HD2 ASN 24 HD21 ASN 24 -8.409 -8.990 -9.939 190 H LEU 25 HN LEU 25 -9.648 -4.866 -6.723 191 HA LEU 25 HA LEU 25 -12.028 -5.370 -4.970 192 1HB LEU 25 HB2 LEU 25 -9.589 -3.662 -4.423 193 2HB LEU 25 HB1 LEU 25 -10.982 -3.804 -3.357 194 HG LEU 25 HG LEU 25 -9.749 -6.365 -4.241 195 1HD1 LEU 25 HD12 LEU 25 -8.352 -4.306 -2.539 196 2HD1 LEU 25 HD11 LEU 25 -8.104 -6.022 -2.231 197 3HD1 LEU 25 HD13 LEU 25 -7.677 -5.338 -3.796 198 1HD2 LEU 25 HD21 LEU 25 -11.706 -5.890 -2.566 199 2HD2 LEU 25 HD23 LEU 25 -10.498 -7.095 -2.132 200 3HD2 LEU 25 HD22 LEU 25 -10.418 -5.479 -1.439 201 H ASP 26 HN ASP 26 -13.517 -3.701 -4.731 202 HA ASP 26 HA ASP 26 -13.415 -1.664 -6.888 203 1HB ASP 26 HB2 ASP 26 -15.853 -1.290 -5.940 204 2HB ASP 26 HB1 ASP 26 -15.507 -2.676 -6.969 205 H ALA 27 HN ALA 27 -12.482 0.203 -6.331 206 HA ALA 27 HA ALA 27 -12.169 1.104 -3.617 207 1HB ALA 27 HB1 ALA 27 -11.970 2.651 -6.216 208 2HB ALA 27 HB3 ALA 27 -11.392 3.218 -4.651 209 3HB ALA 27 HB2 ALA 27 -10.647 1.815 -5.409 210 H SER 28 HN SER 28 -14.881 0.985 -5.508 211 HA SER 28 HA SER 28 -16.094 3.532 -4.853 212 1HB SER 28 HB2 SER 28 -16.823 1.149 -6.338 213 2HB SER 28 HB1 SER 28 -18.171 1.704 -5.326 214 HG SER 28 HG1 SER 28 -18.283 3.028 -7.040 215 H ALA 29 HN ALA 29 -15.731 0.522 -3.205 216 HA ALA 29 HA ALA 29 -17.802 1.266 -1.203 217 1HB ALA 29 HB1 ALA 29 -16.299 -1.265 -1.826 218 2HB ALA 29 HB3 ALA 29 -17.101 -1.064 -0.272 219 3HB ALA 29 HB2 ALA 29 -18.039 -1.003 -1.761 220 H ILE 30 HN ILE 30 -14.567 1.748 -1.736 221 HA ILE 30 HA ILE 30 -13.883 1.716 1.173 222 HB ILE 30 HB ILE 30 -12.039 2.033 -1.210 223 1HG1 ILE 30 HG12 ILE 30 -13.068 -0.167 -1.314 224 2HG1 ILE 30 HG11 ILE 30 -11.422 -0.361 -0.729 225 1HG2 ILE 30 HG21 ILE 30 -11.683 2.221 1.686 226 2HG2 ILE 30 HG23 ILE 30 -10.635 0.999 0.978 227 3HG2 ILE 30 HG22 ILE 30 -10.571 2.657 0.395 228 1HD1 ILE 30 HD2 ILE 30 -12.549 -0.151 1.656 229 2HD1 ILE 30 HD1 ILE 30 -14.013 -0.598 0.788 230 3HD1 ILE 30 HD3 ILE 30 -12.627 -1.678 0.791 231 H LYS 31 HN LYS 31 -12.893 3.547 2.120 232 HA LYS 31 HA LYS 31 -13.695 6.100 0.815 233 1HB LYS 31 HB2 LYS 31 -14.450 5.514 3.172 234 2HB LYS 31 HB1 LYS 31 -12.770 5.699 3.665 235 1HG LYS 31 HG2 LYS 31 -13.266 7.902 3.924 236 2HG LYS 31 HG1 LYS 31 -13.214 7.985 2.167 237 1HD LYS 31 HD2 LYS 31 -15.637 7.451 2.080 238 2HD LYS 31 HD1 LYS 31 -15.682 7.397 3.839 239 1HE LYS 31 HE2 LYS 31 -14.433 9.853 2.887 240 2HE LYS 31 HE1 LYS 31 -16.056 9.669 2.235 241 1HZ LYS 31 HZ2 LYS 31 -15.927 8.983 5.000 242 2HZ LYS 31 HZ1 LYS 31 -15.406 10.575 4.721 243 3HZ LYS 31 HZ3 LYS 31 -16.946 10.082 4.204 244 H GLY 32 HN GLY 32 -12.010 6.576 -0.554 245 1HA GLY 32 HA2 GLY 32 -9.248 6.175 -0.030 246 2HA GLY 32 HA1 GLY 32 -9.884 7.366 -1.161 247 H THR 33 HN THR 33 -9.093 6.800 2.229 248 HA THR 33 HA THR 33 -9.177 9.727 2.742 249 HB THR 33 HB THR 33 -8.801 8.982 5.162 250 HG1 THR 33 HG1 THR 33 -9.249 6.592 5.219 251 1HG2 THR 33 HG22 THR 33 -11.154 8.898 3.696 252 2HG2 THR 33 HG21 THR 33 -11.035 7.248 4.299 253 3HG2 THR 33 HG23 THR 33 -11.056 8.599 5.429 254 H GLY 34 HN GLY 34 -7.047 7.797 1.380 255 1HA GLY 34 HA2 GLY 34 -4.642 7.944 2.847 256 2HA GLY 34 HA1 GLY 34 -4.720 7.922 1.088 257 H VAL 35 HN VAL 35 -2.780 9.351 1.455 258 HA VAL 35 HA VAL 35 -3.124 12.016 2.493 259 HB VAL 35 HB VAL 35 -1.095 11.001 0.484 260 1HG1 VAL 35 HG12 VAL 35 -1.200 13.439 2.291 261 2HG1 VAL 35 HG11 VAL 35 0.258 12.903 1.459 262 3HG1 VAL 35 HG13 VAL 35 -1.144 13.428 0.531 263 1HG2 VAL 35 HG21 VAL 35 -1.515 10.246 3.170 264 2HG2 VAL 35 HG23 VAL 35 -0.075 9.941 2.204 265 3HG2 VAL 35 HG22 VAL 35 -0.172 11.382 3.210 266 H GLY 36 HN GLY 36 -4.599 13.353 1.630 267 1HA GLY 36 HA2 GLY 36 -5.344 14.898 -0.026 268 2HA GLY 36 HA1 GLY 36 -4.331 14.077 -1.209 269 H GLY 37 HN GLY 37 -6.906 12.887 0.933 270 1HA GLY 37 HA2 GLY 37 -8.722 11.474 0.411 271 2HA GLY 37 HA1 GLY 37 -9.027 12.679 -0.837 272 NH1 ARG 38 NH2 ARG 38 -2.984 12.701 -4.863 273 NH2 ARG 38 NH1 ARG 38 -1.306 12.039 -6.265 274 H ARG 38 HN ARG 38 -6.101 10.791 -0.801 275 HA ARG 38 HA ARG 38 -6.917 9.582 -3.385 276 1HB ARG 38 HB2 ARG 38 -4.561 10.730 -2.575 277 2HB ARG 38 HB1 ARG 38 -4.213 9.017 -2.370 278 1HG ARG 38 HG2 ARG 38 -5.042 8.617 -4.701 279 2HG ARG 38 HG1 ARG 38 -5.248 10.354 -4.893 280 1HD ARG 38 HD2 ARG 38 -2.646 10.080 -3.892 281 2HD ARG 38 HD1 ARG 38 -2.807 8.763 -5.053 282 HE ARG 38 HE ARG 38 -3.429 10.483 -6.753 283 1HH1 ARG 38 HH21 ARG 38 -3.858 12.500 -4.420 284 2HH1 ARG 38 HH22 ARG 38 -2.526 13.573 -4.695 285 1HH2 ARG 38 HH11 ARG 38 -0.920 11.343 -6.871 286 2HH2 ARG 38 HH12 ARG 38 -0.819 12.900 -6.119 287 H LEU 39 HN LEU 39 -6.343 7.291 -3.773 288 HA LEU 39 HA LEU 39 -7.147 5.668 -1.437 289 1HB LEU 39 HB2 LEU 39 -8.336 5.223 -3.503 290 2HB LEU 39 HB1 LEU 39 -6.828 5.009 -4.379 291 HG LEU 39 HG LEU 39 -6.313 2.985 -3.114 292 1HD1 LEU 39 HD12 LEU 39 -8.679 3.889 -1.477 293 2HD1 LEU 39 HD11 LEU 39 -8.235 2.186 -1.524 294 3HD1 LEU 39 HD13 LEU 39 -7.088 3.377 -0.924 295 1HD2 LEU 39 HD22 LEU 39 -8.028 2.971 -5.047 296 2HD2 LEU 39 HD21 LEU 39 -8.002 1.564 -3.989 297 3HD2 LEU 39 HD23 LEU 39 -9.250 2.790 -3.793 298 H THR 40 HN THR 40 -5.714 4.596 -0.238 299 HA THR 40 HA THR 40 -3.091 3.832 -1.459 300 HB THR 40 HB THR 40 -1.977 4.471 0.696 301 HG1 THR 40 HG1 THR 40 -4.261 4.175 1.641 302 1HG2 THR 40 HG22 THR 40 -3.724 6.611 -0.580 303 2HG2 THR 40 HG21 THR 40 -2.492 6.966 0.626 304 3HG2 THR 40 HG23 THR 40 -2.029 6.293 -0.934 305 NH1 ARG 41 NH2 ARG 41 1.707 -2.668 3.783 306 NH2 ARG 41 NH1 ARG 41 2.773 -1.003 2.639 307 H ARG 41 HN ARG 41 -1.952 2.470 0.544 308 HA ARG 41 HA ARG 41 -3.601 0.063 0.679 309 1HB ARG 41 HB2 ARG 41 -1.048 0.172 0.393 310 2HB ARG 41 HB1 ARG 41 -0.987 0.499 2.120 311 1HG ARG 41 HG2 ARG 41 -2.713 -1.644 2.019 312 2HG ARG 41 HG1 ARG 41 -1.604 -2.018 0.705 313 1HD ARG 41 HD2 ARG 41 -0.796 -1.342 3.558 314 2HD ARG 41 HD1 ARG 41 -0.767 -2.950 2.837 315 HE ARG 41 HE ARG 41 0.787 -1.332 1.148 316 1HH1 ARG 41 HH21 ARG 41 0.893 -3.235 3.911 317 2HH1 ARG 41 HH22 ARG 41 2.501 -2.795 4.378 318 1HH2 ARG 41 HH11 ARG 41 2.758 -0.321 1.908 319 2HH2 ARG 41 HH12 ARG 41 3.585 -1.102 3.214 320 H GLU 42 HN GLU 42 -2.809 2.706 2.778 321 HA GLU 42 HA GLU 42 -3.600 1.384 5.244 322 1HB GLU 42 HB2 GLU 42 -3.297 4.318 4.552 323 2HB GLU 42 HB1 GLU 42 -3.574 3.702 6.177 324 1HG GLU 42 HG2 GLU 42 -1.295 2.620 4.526 325 2HG GLU 42 HG1 GLU 42 -1.108 4.138 5.401 326 H ASP 43 HN ASP 43 -5.435 1.615 2.787 327 HA ASP 43 HA ASP 43 -7.846 2.517 4.311 328 1HB ASP 43 HB2 ASP 43 -7.249 2.971 1.378 329 2HB ASP 43 HB1 ASP 43 -8.783 3.345 2.160 330 H VAL 44 HN VAL 44 -6.561 0.506 1.711 331 HA VAL 44 HA VAL 44 -9.026 -1.040 1.464 332 HB VAL 44 HB VAL 44 -6.267 -1.756 0.447 333 1HG1 VAL 44 HG11 VAL 44 -8.705 -3.137 0.418 334 2HG1 VAL 44 HG13 VAL 44 -8.600 -2.408 -1.181 335 3HG1 VAL 44 HG12 VAL 44 -7.314 -3.467 -0.610 336 1HG2 VAL 44 HG21 VAL 44 -8.446 -0.059 -0.820 337 2HG2 VAL 44 HG23 VAL 44 -6.869 0.515 -0.288 338 3HG2 VAL 44 HG22 VAL 44 -6.988 -0.606 -1.642 339 H GLU 45 HN GLU 45 -5.975 -1.343 3.163 340 HA GLU 45 HA GLU 45 -5.879 -4.003 3.868 341 1HB GLU 45 HB2 GLU 45 -4.596 -3.344 5.715 342 2HB GLU 45 HB1 GLU 45 -4.395 -2.014 4.597 343 1HG GLU 45 HG2 GLU 45 -4.946 -0.839 6.527 344 2HG GLU 45 HG1 GLU 45 -6.555 -1.081 5.854 345 H LYS 46 HN LYS 46 -8.293 -1.703 4.729 346 HA LYS 46 HA LYS 46 -9.375 -3.426 6.882 347 1HB LYS 46 HB2 LYS 46 -9.368 -0.674 6.448 348 2HB LYS 46 HB1 LYS 46 -11.024 -1.150 6.094 349 1HG LYS 46 HG2 LYS 46 -11.133 -2.349 8.266 350 2HG LYS 46 HG1 LYS 46 -9.484 -1.843 8.618 351 1HD LYS 46 HD2 LYS 46 -10.192 0.534 8.468 352 2HD LYS 46 HD1 LYS 46 -11.841 0.016 8.138 353 1HE LYS 46 HE2 LYS 46 -12.208 -0.672 10.313 354 2HE LYS 46 HE1 LYS 46 -10.526 -1.113 10.572 355 1HZ LYS 46 HZ2 LYS 46 -10.167 1.433 10.359 356 2HZ LYS 46 HZ1 LYS 46 -11.809 1.511 10.782 357 3HZ LYS 46 HZ3 LYS 46 -10.699 0.763 11.826 358 H HIS 47 HN HIS 47 -9.320 -4.299 4.070 359 HA HIS 47 HA HIS 47 -12.235 -4.859 3.790 360 1HB HIS 47 HB2 HIS 47 -11.154 -3.014 2.194 361 2HB HIS 47 HB1 HIS 47 -10.647 -4.444 1.299 362 HD1 HIS 47 HD1 HIS 47 -13.836 -3.305 2.843 363 HD2 HIS 47 HD2 HIS 47 -12.547 -5.242 -0.477 364 HE1 HIS 47 HE1 HIS 47 -15.844 -3.727 1.550 365 H LEU 48 HN LEU 48 -8.920 -5.705 2.952 366 HA LEU 48 HA LEU 48 -9.229 -8.080 1.555 367 1HB LEU 48 HB2 LEU 48 -7.269 -7.228 3.662 368 2HB LEU 48 HB1 LEU 48 -7.194 -8.866 3.021 369 HG LEU 48 HG LEU 48 -7.429 -6.609 1.066 370 1HD1 LEU 48 HD12 LEU 48 -5.076 -7.181 2.839 371 2HD1 LEU 48 HD11 LEU 48 -4.774 -6.749 1.160 372 3HD1 LEU 48 HD13 LEU 48 -5.647 -5.639 2.210 373 1HD2 LEU 48 HD22 LEU 48 -7.388 -9.136 0.552 374 2HD2 LEU 48 HD21 LEU 48 -6.262 -8.131 -0.355 375 3HD2 LEU 48 HD23 LEU 48 -5.688 -9.085 1.009 376 H ALA 49 HN ALA 49 -10.214 -7.406 4.766 377 HA ALA 49 HA ALA 49 -11.195 -10.203 5.033 378 1HB ALA 49 HB2 ALA 49 -9.009 -9.812 6.320 379 2HB ALA 49 HB1 ALA 49 -9.944 -8.743 7.362 380 3HB ALA 49 HB3 ALA 49 -10.362 -10.450 7.248 381 H LYS 50 HN LYS 50 -13.337 -10.022 5.215 382 HA LYS 50 HA LYS 50 -14.721 -7.617 5.853 383 1HB LYS 50 HB2 LYS 50 -16.616 -9.403 6.434 384 2HB LYS 50 HB1 LYS 50 -16.133 -9.091 4.773 385 1HG LYS 50 HG2 LYS 50 -14.598 -11.155 6.319 386 2HG LYS 50 HG1 LYS 50 -16.209 -11.578 5.757 387 1HD LYS 50 HD2 LYS 50 -15.611 -11.484 3.523 388 2HD LYS 50 HD1 LYS 50 -14.380 -10.255 3.791 389 1HE LYS 50 HE2 LYS 50 -12.832 -11.850 4.664 390 2HE LYS 50 HE1 LYS 50 -14.083 -13.074 4.848 391 1HZ LYS 50 HZ2 LYS 50 -14.327 -12.997 2.379 392 2HZ LYS 50 HZ1 LYS 50 -12.926 -12.038 2.328 393 3HZ LYS 50 HZ3 LYS 50 -12.850 -13.622 2.936 394 H ALA 51 HN ALA 51 -14.189 -6.644 7.750 395 HA ALA 51 HA ALA 51 -15.021 -8.055 10.222 396 1HB ALA 51 HB2 ALA 51 -12.443 -8.207 9.703 397 2HB ALA 51 HB1 ALA 51 -12.432 -6.545 10.283 398 3HB ALA 51 HB3 ALA 51 -12.988 -7.842 11.336 Raw file had 398 H/Q atoms Start of MODEL 36 1 OH TYR 1 OH TYR 1 23.143 5.862 -11.612 2 1H TYR 1 HT1 TYR 1 19.291 5.190 -16.831 3 2H TYR 1 HT3 TYR 1 20.463 5.139 -15.604 4 3H TYR 1 HT2 TYR 1 20.771 5.997 -17.037 5 HA TYR 1 HA TYR 1 20.818 3.994 -18.314 6 1HB TYR 1 HB2 TYR 1 22.651 2.740 -16.869 7 2HB TYR 1 HB1 TYR 1 22.987 4.330 -17.550 8 HD1 TYR 1 HD2 TYR 1 22.474 6.381 -16.060 9 HD2 TYR 1 HD1 TYR 1 22.724 2.422 -14.526 10 HE1 TYR 1 HE2 TYR 1 22.808 7.277 -13.802 11 HE2 TYR 1 HE1 TYR 1 23.057 3.318 -12.269 12 HH TYR 1 HH TYR 1 23.227 6.816 -11.681 13 H ALA 2 HN ALA 2 19.089 3.822 -15.484 14 HA ALA 2 HA ALA 2 18.953 0.851 -15.483 15 1HB ALA 2 HB3 ALA 2 17.836 2.929 -13.586 16 2HB ALA 2 HB2 ALA 2 17.574 1.197 -13.413 17 3HB ALA 2 HB1 ALA 2 19.203 1.858 -13.292 18 H SER 3 HN SER 3 16.157 2.100 -14.242 19 HA SER 3 HA SER 3 14.623 1.190 -16.586 20 1HB SER 3 HB2 SER 3 12.805 0.997 -15.133 21 2HB SER 3 HB1 SER 3 14.135 0.854 -13.966 22 HG SER 3 HG1 SER 3 12.690 2.517 -13.362 23 H LEU 4 HN LEU 4 12.348 2.899 -16.068 24 HA LEU 4 HA LEU 4 13.002 5.074 -17.835 25 1HB LEU 4 HB2 LEU 4 10.599 4.388 -16.157 26 2HB LEU 4 HB1 LEU 4 10.675 5.908 -17.043 27 HG LEU 4 HG LEU 4 11.441 3.484 -18.583 28 1HD1 LEU 4 HD12 LEU 4 8.600 4.028 -17.657 29 2HD1 LEU 4 HD11 LEU 4 9.011 2.953 -18.989 30 3HD1 LEU 4 HD13 LEU 4 9.545 2.573 -17.355 31 1HD2 LEU 4 HD21 LEU 4 11.300 5.792 -19.534 32 2HD2 LEU 4 HD23 LEU 4 10.195 4.677 -20.331 33 3HD2 LEU 4 HD22 LEU 4 9.584 5.824 -19.144 34 H GLU 5 HN GLU 5 13.526 4.643 -14.548 35 HA GLU 5 HA GLU 5 14.191 7.516 -14.257 36 1HB GLU 5 HB2 GLU 5 13.113 7.304 -11.871 37 2HB GLU 5 HB1 GLU 5 12.090 7.664 -13.257 38 1HG GLU 5 HG2 GLU 5 11.275 5.451 -13.386 39 2HG GLU 5 HG1 GLU 5 12.614 4.805 -12.441 40 H GLU 6 HN GLU 6 13.886 5.597 -11.427 41 HA GLU 6 HA GLU 6 16.542 4.422 -11.505 42 1HB GLU 6 HB2 GLU 6 17.711 5.863 -10.055 43 2HB GLU 6 HB1 GLU 6 16.872 6.967 -11.138 44 1HG GLU 6 HG2 GLU 6 14.952 6.875 -9.366 45 2HG GLU 6 HG1 GLU 6 16.199 6.255 -8.285 46 H GLN 7 HN GLN 7 17.071 3.315 -9.492 47 HA GLN 7 HA GLN 7 14.597 2.478 -8.086 48 1HB GLN 7 HB2 GLN 7 17.344 1.273 -7.758 49 2HB GLN 7 HB1 GLN 7 15.784 0.521 -7.449 50 1HG GLN 7 HG2 GLN 7 15.544 1.261 -10.094 51 2HG GLN 7 HG1 GLN 7 17.246 0.820 -9.990 52 1HE2 GLN 7 HE22 GLN 7 16.347 -2.562 -10.284 53 2HE2 GLN 7 HE21 GLN 7 17.331 -1.283 -10.809 54 H ASN 8 HN ASN 8 16.861 1.593 -6.017 55 HA ASN 8 HA ASN 8 17.534 2.375 -3.906 56 1HB ASN 8 HB2 ASN 8 18.227 4.360 -5.792 57 2HB ASN 8 HB1 ASN 8 17.517 5.213 -4.423 58 1HD2 ASN 8 HD22 ASN 8 20.144 4.375 -2.183 59 2HD2 ASN 8 HD21 ASN 8 18.557 4.963 -2.313 60 H ASN 9 HN ASN 9 16.711 3.403 -2.011 61 HA ASN 9 HA ASN 9 13.968 3.355 -1.624 62 1HB ASN 9 HB2 ASN 9 15.358 3.536 0.300 63 2HB ASN 9 HB1 ASN 9 16.080 5.037 -0.273 64 1HD2 ASN 9 HD22 ASN 9 13.662 6.987 1.347 65 2HD2 ASN 9 HD21 ASN 9 15.235 6.850 0.726 66 H ASP 10 HN ASP 10 12.281 4.842 -1.701 67 HA ASP 10 HA ASP 10 12.615 7.603 -2.403 68 1HB ASP 10 HB2 ASP 10 13.207 7.053 -4.593 69 2HB ASP 10 HB1 ASP 10 12.156 5.638 -4.619 70 H ALA 11 HN ALA 11 10.608 4.776 -2.318 71 HA ALA 11 HA ALA 11 8.508 6.076 -0.885 72 1HB ALA 11 HB1 ALA 11 8.362 6.172 -3.834 73 2HB ALA 11 HB3 ALA 11 6.894 5.619 -3.037 74 3HB ALA 11 HB2 ALA 11 7.573 7.193 -2.637 75 H LEU 12 HN LEU 12 6.329 4.639 -1.355 76 HA LEU 12 HA LEU 12 6.850 2.098 -0.264 77 1HB LEU 12 HB2 LEU 12 4.517 3.087 -1.911 78 2HB LEU 12 HB1 LEU 12 4.539 1.514 -1.120 79 HG LEU 12 HG LEU 12 5.268 3.893 0.536 80 1HD1 LEU 12 HD12 LEU 12 2.430 3.184 -0.286 81 2HD1 LEU 12 HD11 LEU 12 2.855 4.317 0.992 82 3HD1 LEU 12 HD13 LEU 12 3.275 4.678 -0.679 83 1HD2 LEU 12 HD21 LEU 12 5.293 1.549 1.402 84 2HD2 LEU 12 HD23 LEU 12 4.136 2.560 2.260 85 3HD2 LEU 12 HD22 LEU 12 3.574 1.421 1.040 86 H SER 13 HN SER 13 5.666 0.135 -1.722 87 HA SER 13 HA SER 13 7.685 -0.284 -3.812 88 1HB SER 13 HB2 SER 13 7.459 -2.531 -3.393 89 2HB SER 13 HB1 SER 13 6.643 -1.975 -1.918 90 HG SER 13 HG1 SER 13 5.145 -3.199 -2.950 91 HA PRO 14 HA PRO 14 4.951 0.479 -7.225 92 1HB PRO 14 HB2 PRO 14 5.768 -1.692 -8.867 93 2HB PRO 14 HB1 PRO 14 6.352 -0.028 -8.934 94 1HG PRO 14 HG2 PRO 14 7.723 -2.405 -7.886 95 2HG PRO 14 HG1 PRO 14 8.386 -0.797 -8.184 96 1HD PRO 14 HD1 PRO 14 7.804 -1.945 -5.640 97 2HD PRO 14 HD2 PRO 14 8.251 -0.261 -5.976 98 H ALA 15 HN ALA 15 5.361 -2.937 -6.365 99 HA ALA 15 HA ALA 15 3.069 -4.052 -7.495 100 1HB ALA 15 HB1 ALA 15 4.939 -4.786 -5.478 101 2HB ALA 15 HB3 ALA 15 3.326 -5.119 -4.854 102 3HB ALA 15 HB2 ALA 15 3.849 -5.836 -6.376 103 H ILE 16 HN ILE 16 3.312 -1.987 -4.689 104 HA ILE 16 HA ILE 16 0.875 -2.420 -3.402 105 HB ILE 16 HB ILE 16 2.715 -0.682 -2.873 106 1HG1 ILE 16 HG12 ILE 16 -0.204 0.157 -2.678 107 2HG1 ILE 16 HG11 ILE 16 0.584 -0.973 -1.583 108 1HG2 ILE 16 HG21 ILE 16 2.328 0.388 -5.209 109 2HG2 ILE 16 HG23 ILE 16 0.925 1.152 -4.471 110 3HG2 ILE 16 HG22 ILE 16 2.536 1.470 -3.837 111 1HD1 ILE 16 HD2 ILE 16 2.301 0.878 -1.144 112 2HD1 ILE 16 HD1 ILE 16 1.192 1.968 -1.967 113 3HD1 ILE 16 HD3 ILE 16 0.692 1.151 -0.489 114 NH1 ARG 17 NH2 ARG 17 -1.382 5.339 -6.103 115 NH2 ARG 17 NH1 ARG 17 -2.502 5.160 -8.085 116 H ARG 17 HN ARG 17 1.469 -0.790 -6.449 117 HA ARG 17 HA ARG 17 -1.288 0.141 -6.705 118 1HB ARG 17 HB2 ARG 17 1.180 0.223 -8.374 119 2HB ARG 17 HB1 ARG 17 -0.359 0.387 -9.208 120 1HG ARG 17 HG2 ARG 17 0.196 2.004 -6.719 121 2HG ARG 17 HG1 ARG 17 0.828 2.541 -8.270 122 1HD ARG 17 HD2 ARG 17 -1.230 3.201 -8.999 123 2HD ARG 17 HD1 ARG 17 -2.017 1.753 -8.378 124 HE ARG 17 HE ARG 17 -2.114 2.858 -6.165 125 1HH1 ARG 17 HH21 ARG 17 -0.933 4.891 -5.329 126 2HH1 ARG 17 HH22 ARG 17 -1.429 6.337 -6.143 127 1HH2 ARG 17 HH11 ARG 17 -2.894 4.579 -8.798 128 2HH2 ARG 17 HH12 ARG 17 -2.568 6.155 -8.160 129 NH1 ARG 18 NH2 ARG 18 -1.748 -3.363 -13.737 130 NH2 ARG 18 NH1 ARG 18 -2.172 -1.264 -12.942 131 H ARG 18 HN ARG 18 0.590 -2.625 -7.715 132 HA ARG 18 HA ARG 18 -1.538 -3.626 -9.480 133 1HB ARG 18 HB2 ARG 18 1.107 -4.761 -8.560 134 2HB ARG 18 HB1 ARG 18 -0.005 -5.672 -9.569 135 1HG ARG 18 HG2 ARG 18 1.047 -2.907 -10.278 136 2HG ARG 18 HG1 ARG 18 1.774 -4.400 -10.858 137 1HD ARG 18 HD2 ARG 18 0.311 -4.258 -12.596 138 2HD ARG 18 HD1 ARG 18 -0.937 -4.738 -11.450 139 HE ARG 18 HE ARG 18 -0.672 -1.968 -11.137 140 1HH1 ARG 18 HH21 ARG 18 -1.286 -4.244 -13.627 141 2HH1 ARG 18 HH22 ARG 18 -2.331 -3.200 -14.532 142 1HH2 ARG 18 HH11 ARG 18 -2.028 -0.570 -12.236 143 2HH2 ARG 18 HH12 ARG 18 -2.762 -1.066 -13.724 144 H LEU 19 HN LEU 19 -0.776 -3.721 -6.180 145 HA LEU 19 HA LEU 19 -1.679 -6.281 -5.383 146 1HB LEU 19 HB2 LEU 19 -0.616 -4.512 -3.914 147 2HB LEU 19 HB1 LEU 19 -2.177 -3.703 -3.872 148 HG LEU 19 HG LEU 19 -2.960 -6.215 -3.214 149 1HD1 LEU 19 HD13 LEU 19 -0.511 -6.925 -3.330 150 2HD1 LEU 19 HD12 LEU 19 -0.241 -5.917 -1.911 151 3HD1 LEU 19 HD11 LEU 19 -1.331 -7.297 -1.817 152 1HD2 LEU 19 HD23 LEU 19 -1.821 -4.071 -1.393 153 2HD2 LEU 19 HD22 LEU 19 -3.498 -4.243 -1.901 154 3HD2 LEU 19 HD21 LEU 19 -2.780 -5.432 -0.819 155 H LEU 20 HN LEU 20 -3.442 -3.468 -6.435 156 HA LEU 20 HA LEU 20 -6.033 -4.431 -5.511 157 1HB LEU 20 HB2 LEU 20 -5.089 -2.188 -7.267 158 2HB LEU 20 HB1 LEU 20 -6.796 -2.620 -7.252 159 HG LEU 20 HG LEU 20 -5.388 -2.306 -4.624 160 1HD1 LEU 20 HD11 LEU 20 -6.195 -0.080 -6.508 161 2HD1 LEU 20 HD13 LEU 20 -6.135 0.163 -4.765 162 3HD1 LEU 20 HD12 LEU 20 -4.673 -0.274 -5.643 163 1HD2 LEU 20 HD21 LEU 20 -7.877 -3.022 -5.169 164 2HD2 LEU 20 HD23 LEU 20 -7.553 -1.929 -3.827 165 3HD2 LEU 20 HD22 LEU 20 -8.117 -1.289 -5.368 166 H ALA 21 HN ALA 21 -4.097 -4.743 -8.389 167 HA ALA 21 HA ALA 21 -6.306 -5.899 -9.952 168 1HB ALA 21 HB2 ALA 21 -3.388 -5.367 -10.475 169 2HB ALA 21 HB1 ALA 21 -4.330 -6.371 -11.573 170 3HB ALA 21 HB3 ALA 21 -4.793 -4.695 -11.296 171 H GLU 22 HN GLU 22 -4.241 -6.985 -7.579 172 HA GLU 22 HA GLU 22 -3.902 -9.705 -8.661 173 1HB GLU 22 HB2 GLU 22 -2.251 -8.390 -7.123 174 2HB GLU 22 HB1 GLU 22 -3.313 -8.911 -5.821 175 1HG GLU 22 HG2 GLU 22 -1.875 -10.728 -5.870 176 2HG GLU 22 HG1 GLU 22 -3.051 -11.273 -7.064 177 H HIS 23 HN HIS 23 -5.646 -8.115 -6.013 178 HA HIS 23 HA HIS 23 -7.194 -10.623 -5.575 179 1HB HIS 23 HB2 HIS 23 -7.339 -8.117 -3.899 180 2HB HIS 23 HB1 HIS 23 -7.776 -9.761 -3.440 181 HD1 HIS 23 HD1 HIS 23 -5.419 -11.309 -3.961 182 HD2 HIS 23 HD2 HIS 23 -4.993 -7.482 -2.678 183 HE1 HIS 23 HE1 HIS 23 -3.186 -11.214 -3.015 184 H ASN 24 HN ASN 24 -7.397 -7.678 -7.180 185 HA ASN 24 HA ASN 24 -9.204 -6.478 -8.104 186 1HB ASN 24 HB2 ASN 24 -10.715 -9.081 -8.037 187 2HB ASN 24 HB1 ASN 24 -10.729 -7.831 -9.278 188 1HD2 ASN 24 HD22 ASN 24 -8.556 -10.695 -10.394 189 2HD2 ASN 24 HD21 ASN 24 -10.170 -10.584 -9.882 190 H LEU 25 HN LEU 25 -9.816 -5.161 -6.408 191 HA LEU 25 HA LEU 25 -12.098 -6.156 -4.735 192 1HB LEU 25 HB2 LEU 25 -9.958 -4.144 -3.999 193 2HB LEU 25 HB1 LEU 25 -11.319 -4.598 -2.977 194 HG LEU 25 HG LEU 25 -9.682 -6.847 -4.043 195 1HD1 LEU 25 HD11 LEU 25 -8.648 -4.746 -2.146 196 2HD1 LEU 25 HD13 LEU 25 -8.119 -6.419 -1.992 197 3HD1 LEU 25 HD12 LEU 25 -7.810 -5.530 -3.482 198 1HD2 LEU 25 HD23 LEU 25 -11.698 -6.838 -2.373 199 2HD2 LEU 25 HD22 LEU 25 -10.309 -7.858 -2.010 200 3HD2 LEU 25 HD21 LEU 25 -10.502 -6.310 -1.194 201 H ASP 26 HN ASP 26 -13.854 -4.812 -4.490 202 HA ASP 26 HA ASP 26 -14.167 -2.736 -6.528 203 1HB ASP 26 HB2 ASP 26 -16.003 -3.781 -4.360 204 2HB ASP 26 HB1 ASP 26 -16.470 -2.525 -5.504 205 H ALA 27 HN ALA 27 -12.318 -1.494 -5.490 206 HA ALA 27 HA ALA 27 -12.530 -0.227 -2.975 207 1HB ALA 27 HB1 ALA 27 -10.909 0.040 -5.334 208 2HB ALA 27 HB3 ALA 27 -11.361 1.640 -4.755 209 3HB ALA 27 HB2 ALA 27 -10.531 0.518 -3.682 210 H SER 28 HN SER 28 -14.604 0.039 -5.559 211 HA SER 28 HA SER 28 -15.321 2.704 -5.832 212 1HB SER 28 HB2 SER 28 -17.499 0.675 -5.378 213 2HB SER 28 HB1 SER 28 -17.393 1.946 -6.611 214 HG SER 28 HG1 SER 28 -16.698 -0.500 -6.953 215 H ALA 29 HN ALA 29 -15.670 0.684 -3.039 216 HA ALA 29 HA ALA 29 -17.271 2.779 -1.648 217 1HB ALA 29 HB3 ALA 29 -17.041 -0.125 -1.438 218 2HB ALA 29 HB2 ALA 29 -16.912 0.672 0.126 219 3HB ALA 29 HB1 ALA 29 -18.331 0.935 -0.882 220 H ILE 30 HN ILE 30 -14.251 0.970 -1.448 221 HA ILE 30 HA ILE 30 -13.362 2.181 1.014 222 HB ILE 30 HB ILE 30 -11.653 1.016 -1.202 223 1HG1 ILE 30 HG12 ILE 30 -13.356 -0.622 -0.635 224 2HG1 ILE 30 HG11 ILE 30 -11.852 -1.133 0.115 225 1HG2 ILE 30 HG23 ILE 30 -11.100 2.069 1.462 226 2HG2 ILE 30 HG22 ILE 30 -10.583 0.394 1.315 227 3HG2 ILE 30 HG21 ILE 30 -9.975 1.604 0.193 228 1HD1 ILE 30 HD3 ILE 30 -12.743 0.252 2.187 229 2HD1 ILE 30 HD2 ILE 30 -14.307 0.054 1.404 230 3HD1 ILE 30 HD1 ILE 30 -13.379 -1.359 1.889 231 H LYS 31 HN LYS 31 -13.172 4.341 1.143 232 HA LYS 31 HA LYS 31 -12.573 6.053 -1.084 233 1HB LYS 31 HB2 LYS 31 -13.477 6.439 1.481 234 2HB LYS 31 HB1 LYS 31 -11.843 7.086 1.572 235 1HG LYS 31 HG2 LYS 31 -12.304 8.468 -0.451 236 2HG LYS 31 HG1 LYS 31 -13.955 7.857 -0.470 237 1HD LYS 31 HD2 LYS 31 -14.564 9.401 1.058 238 2HD LYS 31 HD1 LYS 31 -13.353 8.790 2.181 239 1HE LYS 31 HE2 LYS 31 -12.920 10.850 -0.006 240 2HE LYS 31 HE1 LYS 31 -12.888 11.143 1.728 241 1HZ LYS 31 HZ2 LYS 31 -11.029 9.455 1.784 242 2HZ LYS 31 HZ1 LYS 31 -10.958 9.615 0.096 243 3HZ LYS 31 HZ3 LYS 31 -10.670 10.963 1.089 244 H GLY 32 HN GLY 32 -10.610 7.773 -0.131 245 1HA GLY 32 HA2 GLY 32 -8.163 6.095 0.121 246 2HA GLY 32 HA1 GLY 32 -8.267 7.236 -1.216 247 H THR 33 HN THR 33 -6.845 6.887 1.623 248 HA THR 33 HA THR 33 -6.842 9.823 2.154 249 HB THR 33 HB THR 33 -6.893 9.356 4.622 250 HG1 THR 33 HG1 THR 33 -7.273 6.734 3.570 251 1HG2 THR 33 HG21 THR 33 -9.144 7.985 3.092 252 2HG2 THR 33 HG23 THR 33 -9.222 8.484 4.778 253 3HG2 THR 33 HG22 THR 33 -9.105 9.696 3.506 254 H GLY 34 HN GLY 34 -4.891 8.764 0.680 255 1HA GLY 34 HA2 GLY 34 -2.692 7.704 2.252 256 2HA GLY 34 HA1 GLY 34 -2.588 8.267 0.588 257 H VAL 35 HN VAL 35 -0.559 8.838 2.338 258 HA VAL 35 HA VAL 35 -0.725 11.255 3.791 259 HB VAL 35 HB VAL 35 1.576 10.069 2.223 260 1HG1 VAL 35 HG12 VAL 35 1.380 12.494 4.008 261 2HG1 VAL 35 HG11 VAL 35 2.884 11.585 3.904 262 3HG1 VAL 35 HG13 VAL 35 2.206 12.331 2.461 263 1HG2 VAL 35 HG23 VAL 35 0.384 9.017 4.378 264 2HG2 VAL 35 HG22 VAL 35 2.133 8.965 4.185 265 3HG2 VAL 35 HG21 VAL 35 1.397 10.194 5.208 266 H GLY 36 HN GLY 36 -0.334 10.684 0.351 267 1HA GLY 36 HA2 GLY 36 -0.080 13.593 -0.154 268 2HA GLY 36 HA1 GLY 36 0.089 12.324 -1.364 269 H GLY 37 HN GLY 37 -2.528 11.451 0.352 270 1HA GLY 37 HA2 GLY 37 -4.856 12.072 0.219 271 2HA GLY 37 HA1 GLY 37 -4.448 13.227 -1.046 272 NH1 ARG 38 NH1 ARG 38 -2.324 13.850 -4.980 273 NH2 ARG 38 NH2 ARG 38 -0.165 14.326 -4.408 274 H ARG 38 HN ARG 38 -2.865 10.338 -1.589 275 HA ARG 38 HA ARG 38 -4.810 9.644 -3.722 276 1HB ARG 38 HB2 ARG 38 -1.966 8.726 -3.221 277 2HB ARG 38 HB1 ARG 38 -2.960 8.188 -4.565 278 1HG ARG 38 HG2 ARG 38 -1.572 10.022 -5.351 279 2HG ARG 38 HG1 ARG 38 -3.233 10.589 -5.264 280 1HD ARG 38 HD2 ARG 38 -2.802 12.000 -3.482 281 2HD ARG 38 HD1 ARG 38 -1.550 10.956 -2.815 282 HE ARG 38 HE ARG 38 -0.062 11.803 -4.667 283 1HH1 ARG 38 HH11 ARG 38 -3.046 13.169 -5.113 284 2HH1 ARG 38 HH12 ARG 38 -2.515 14.818 -5.143 285 1HH2 ARG 38 HH21 ARG 38 0.734 14.002 -4.111 286 2HH2 ARG 38 HH22 ARG 38 -0.319 15.302 -4.561 287 H LEU 39 HN LEU 39 -4.841 7.153 -4.163 288 HA LEU 39 HA LEU 39 -5.931 5.925 -1.743 289 1HB LEU 39 HB2 LEU 39 -7.073 5.552 -3.864 290 2HB LEU 39 HB1 LEU 39 -5.606 4.901 -4.581 291 HG LEU 39 HG LEU 39 -5.657 2.981 -3.061 292 1HD1 LEU 39 HD13 LEU 39 -7.869 4.582 -1.783 293 2HD1 LEU 39 HD12 LEU 39 -7.863 2.827 -1.636 294 3HD1 LEU 39 HD11 LEU 39 -6.510 3.768 -1.015 295 1HD2 LEU 39 HD22 LEU 39 -7.116 3.052 -5.159 296 2HD2 LEU 39 HD21 LEU 39 -7.602 1.883 -3.935 297 3HD2 LEU 39 HD23 LEU 39 -8.473 3.405 -4.093 298 H THR 40 HN THR 40 -4.937 4.470 -0.455 299 HA THR 40 HA THR 40 -2.424 3.184 -1.418 300 HB THR 40 HB THR 40 -1.279 3.755 0.710 301 HG1 THR 40 HG1 THR 40 -3.177 3.782 1.963 302 1HG2 THR 40 HG21 THR 40 -2.668 6.187 -0.484 303 2HG2 THR 40 HG23 THR 40 -1.219 6.226 0.517 304 3HG2 THR 40 HG22 THR 40 -1.163 5.501 -1.087 305 NH1 ARG 41 NH2 ARG 41 -2.526 -3.944 4.353 306 NH2 ARG 41 NH1 ARG 41 -0.538 -5.064 4.285 307 H ARG 41 HN ARG 41 -1.676 1.592 0.429 308 HA ARG 41 HA ARG 41 -3.828 -0.324 0.731 309 1HB ARG 41 HB2 ARG 41 -1.283 -0.755 0.459 310 2HB ARG 41 HB1 ARG 41 -1.202 -0.470 2.193 311 1HG ARG 41 HG2 ARG 41 -2.881 -2.240 2.573 312 2HG ARG 41 HG1 ARG 41 -2.995 -2.515 0.838 313 1HD ARG 41 HD2 ARG 41 -0.789 -3.377 0.713 314 2HD ARG 41 HD1 ARG 41 -0.339 -2.688 2.272 315 HE ARG 41 HE ARG 41 -1.827 -5.189 1.857 316 1HH1 ARG 41 HH21 ARG 41 -3.276 -3.499 3.862 317 2HH1 ARG 41 HH22 ARG 41 -2.534 -3.981 5.352 318 1HH2 ARG 41 HH11 ARG 41 0.203 -5.460 3.745 319 2HH2 ARG 41 HH12 ARG 41 -0.513 -5.120 5.284 320 H GLU 42 HN GLU 42 -3.002 2.395 2.462 321 HA GLU 42 HA GLU 42 -3.599 1.384 5.139 322 1HB GLU 42 HB2 GLU 42 -3.701 4.290 4.386 323 2HB GLU 42 HB1 GLU 42 -3.156 3.554 5.889 324 1HG GLU 42 HG2 GLU 42 -1.732 3.635 3.223 325 2HG GLU 42 HG1 GLU 42 -1.144 4.182 4.791 326 H ASP 43 HN ASP 43 -5.531 1.480 2.657 327 HA ASP 43 HA ASP 43 -7.895 2.393 4.251 328 1HB ASP 43 HB2 ASP 43 -7.194 2.953 1.378 329 2HB ASP 43 HB1 ASP 43 -8.874 2.954 1.908 330 H VAL 44 HN VAL 44 -6.517 0.169 1.954 331 HA VAL 44 HA VAL 44 -8.987 -1.319 1.525 332 HB VAL 44 HB VAL 44 -6.117 -2.131 0.989 333 1HG1 VAL 44 HG12 VAL 44 -8.777 -3.149 -0.061 334 2HG1 VAL 44 HG11 VAL 44 -7.204 -3.647 -0.670 335 3HG1 VAL 44 HG13 VAL 44 -7.668 -4.031 0.984 336 1HG2 VAL 44 HG23 VAL 44 -7.732 -0.095 -0.191 337 2HG2 VAL 44 HG22 VAL 44 -6.158 -0.669 -0.732 338 3HG2 VAL 44 HG21 VAL 44 -7.628 -1.418 -1.348 339 H GLU 45 HN GLU 45 -6.490 -1.287 3.885 340 HA GLU 45 HA GLU 45 -6.330 -3.869 4.866 341 1HB GLU 45 HB2 GLU 45 -6.323 -1.185 6.147 342 2HB GLU 45 HB1 GLU 45 -6.507 -2.573 7.213 343 1HG GLU 45 HG2 GLU 45 -4.373 -2.594 5.089 344 2HG GLU 45 HG1 GLU 45 -4.088 -1.748 6.608 345 H LYS 46 HN LYS 46 -8.789 -1.526 5.948 346 HA LYS 46 HA LYS 46 -10.343 -3.352 7.450 347 1HB LYS 46 HB2 LYS 46 -10.678 -0.667 6.358 348 2HB LYS 46 HB1 LYS 46 -12.192 -1.564 6.386 349 1HG LYS 46 HG2 LYS 46 -11.904 -2.066 8.757 350 2HG LYS 46 HG1 LYS 46 -10.311 -1.320 8.756 351 1HD LYS 46 HD2 LYS 46 -11.369 0.850 8.106 352 2HD LYS 46 HD1 LYS 46 -12.950 0.086 8.222 353 1HE LYS 46 HE2 LYS 46 -12.382 -0.524 10.613 354 2HE LYS 46 HE1 LYS 46 -10.936 0.464 10.458 355 1HZ LYS 46 HZ2 LYS 46 -12.495 2.306 9.769 356 2HZ LYS 46 HZ1 LYS 46 -13.758 1.327 10.344 357 3HZ LYS 46 HZ3 LYS 46 -12.537 1.845 11.404 358 H HIS 47 HN HIS 47 -10.242 -2.747 4.010 359 HA HIS 47 HA HIS 47 -12.688 -4.115 3.342 360 1HB HIS 47 HB2 HIS 47 -11.254 -2.533 1.880 361 2HB HIS 47 HB1 HIS 47 -10.295 -3.965 1.521 362 HD1 HIS 47 HD1 HIS 47 -13.200 -2.335 0.392 363 HD2 HIS 47 HD2 HIS 47 -12.041 -6.208 0.563 364 HE1 HIS 47 HE1 HIS 47 -14.658 -3.486 -1.166 365 H LEU 48 HN LEU 48 -9.344 -5.192 2.737 366 HA LEU 48 HA LEU 48 -9.844 -7.856 2.127 367 1HB LEU 48 HB2 LEU 48 -7.570 -6.460 3.477 368 2HB LEU 48 HB1 LEU 48 -7.578 -8.220 3.477 369 HG LEU 48 HG LEU 48 -8.157 -6.805 0.896 370 1HD1 LEU 48 HD11 LEU 48 -5.385 -7.198 2.078 371 2HD1 LEU 48 HD13 LEU 48 -5.723 -6.684 0.428 372 3HD1 LEU 48 HD12 LEU 48 -6.160 -5.645 1.781 373 1HD2 LEU 48 HD21 LEU 48 -8.244 -9.323 1.243 374 2HD2 LEU 48 HD23 LEU 48 -7.153 -8.797 -0.034 375 3HD2 LEU 48 HD22 LEU 48 -6.508 -9.271 1.534 376 H ALA 49 HN ALA 49 -10.513 -9.630 3.201 377 HA ALA 49 HA ALA 49 -10.433 -9.676 6.157 378 1HB ALA 49 HB1 ALA 49 -12.743 -8.839 4.845 379 2HB ALA 49 HB3 ALA 49 -13.053 -10.534 5.207 380 3HB ALA 49 HB2 ALA 49 -12.649 -9.415 6.507 381 H LYS 50 HN LYS 50 -9.468 -11.567 6.547 382 HA LYS 50 HA LYS 50 -9.930 -13.850 4.714 383 1HB LYS 50 HB2 LYS 50 -7.663 -12.948 5.950 384 2HB LYS 50 HB1 LYS 50 -8.164 -14.231 7.046 385 1HG LYS 50 HG2 LYS 50 -8.372 -15.768 5.070 386 2HG LYS 50 HG1 LYS 50 -7.726 -14.485 4.051 387 1HD LYS 50 HD2 LYS 50 -5.814 -14.467 5.921 388 2HD LYS 50 HD1 LYS 50 -6.343 -16.131 6.133 389 1HE LYS 50 HE2 LYS 50 -4.741 -16.391 4.456 390 2HE LYS 50 HE1 LYS 50 -6.200 -16.196 3.494 391 1HZ LYS 50 HZ2 LYS 50 -5.435 -13.654 3.856 392 2HZ LYS 50 HZ1 LYS 50 -3.932 -14.442 3.777 393 3HZ LYS 50 HZ3 LYS 50 -5.040 -14.595 2.499 394 H ALA 51 HN ALA 51 -11.270 -15.475 5.210 395 HA ALA 51 HA ALA 51 -12.612 -15.456 7.835 396 1HB ALA 51 HB3 ALA 51 -13.215 -16.417 5.163 397 2HB ALA 51 HB2 ALA 51 -13.517 -17.666 6.366 398 3HB ALA 51 HB1 ALA 51 -14.312 -16.102 6.504 Raw file had 398 H/Q atoms Start of MODEL 37 1 OH TYR 1 OH TYR 1 25.593 -8.695 -8.687 2 1H TYR 1 HT3 TYR 1 21.448 -9.009 -2.741 3 2H TYR 1 HT2 TYR 1 21.102 -8.568 -4.344 4 3H TYR 1 HT1 TYR 1 22.606 -9.256 -3.958 5 HA TYR 1 HA TYR 1 23.435 -7.358 -3.069 6 1HB TYR 1 HB2 TYR 1 21.299 -6.367 -4.979 7 2HB TYR 1 HB1 TYR 1 22.666 -5.408 -4.416 8 HD1 TYR 1 HD1 TYR 1 25.009 -6.180 -4.968 9 HD2 TYR 1 HD2 TYR 1 21.581 -7.999 -6.709 10 HE1 TYR 1 HE1 TYR 1 26.418 -7.165 -6.715 11 HE2 TYR 1 HE2 TYR 1 22.991 -8.984 -8.456 12 HH TYR 1 HH TYR 1 25.193 -8.498 -9.538 13 H ALA 2 HN ALA 2 22.538 -7.702 -0.882 14 HA ALA 2 HA ALA 2 20.948 -5.354 -0.095 15 1HB ALA 2 HB2 ALA 2 19.973 -8.189 0.286 16 2HB ALA 2 HB1 ALA 2 19.370 -6.842 1.247 17 3HB ALA 2 HB3 ALA 2 19.131 -6.855 -0.497 18 H SER 3 HN SER 3 20.813 -5.173 2.301 19 HA SER 3 HA SER 3 22.849 -6.765 3.760 20 1HB SER 3 HB2 SER 3 23.853 -4.590 2.738 21 2HB SER 3 HB1 SER 3 22.916 -3.757 3.993 22 HG SER 3 HG1 SER 3 24.627 -4.316 5.139 23 H LEU 4 HN LEU 4 22.675 -4.464 5.792 24 HA LEU 4 HA LEU 4 20.266 -5.529 7.145 25 1HB LEU 4 HB2 LEU 4 21.181 -4.114 9.076 26 2HB LEU 4 HB1 LEU 4 22.175 -5.474 8.564 27 HG LEU 4 HG LEU 4 22.662 -2.917 7.130 28 1HD1 LEU 4 HD11 LEU 4 23.153 -3.310 10.084 29 2HD1 LEU 4 HD13 LEU 4 24.214 -2.282 9.125 30 3HD1 LEU 4 HD12 LEU 4 22.501 -1.897 9.260 31 1HD2 LEU 4 HD23 LEU 4 23.901 -5.210 6.993 32 2HD2 LEU 4 HD22 LEU 4 24.875 -3.744 7.063 33 3HD2 LEU 4 HD21 LEU 4 24.650 -4.722 8.510 34 H GLU 5 HN GLU 5 21.061 -2.474 8.255 35 HA GLU 5 HA GLU 5 18.598 -1.360 7.026 36 1HB GLU 5 HB2 GLU 5 20.331 -0.314 9.281 37 2HB GLU 5 HB1 GLU 5 18.811 0.398 8.752 38 1HG GLU 5 HG2 GLU 5 17.589 -1.615 9.360 39 2HG GLU 5 HG1 GLU 5 19.088 -2.468 9.714 40 H GLU 6 HN GLU 6 18.653 0.187 5.505 41 HA GLU 6 HA GLU 6 21.194 1.698 5.085 42 1HB GLU 6 HB2 GLU 6 20.839 -0.315 3.490 43 2HB GLU 6 HB1 GLU 6 19.574 0.668 2.763 44 1HG GLU 6 HG2 GLU 6 21.282 1.514 1.497 45 2HG GLU 6 HG1 GLU 6 21.627 2.484 2.926 46 H GLN 7 HN GLN 7 19.863 2.701 2.552 47 HA GLN 7 HA GLN 7 18.281 4.825 3.901 48 1HB GLN 7 HB2 GLN 7 20.246 4.919 1.945 49 2HB GLN 7 HB1 GLN 7 18.757 5.154 1.036 50 1HG GLN 7 HG2 GLN 7 18.093 6.924 2.698 51 2HG GLN 7 HG1 GLN 7 19.676 6.751 3.450 52 1HE2 GLN 7 HE22 GLN 7 19.503 8.329 -0.352 53 2HE2 GLN 7 HE21 GLN 7 18.315 7.219 0.137 54 H ASN 8 HN ASN 8 17.690 1.952 2.433 55 HA ASN 8 HA ASN 8 14.888 2.667 1.941 56 1HB ASN 8 HB2 ASN 8 14.807 2.396 -0.348 57 2HB ASN 8 HB1 ASN 8 16.441 3.039 -0.204 58 1HD2 ASN 8 HD22 ASN 8 15.895 -0.705 -1.579 59 2HD2 ASN 8 HD21 ASN 8 14.605 0.361 -1.298 60 H ASN 9 HN ASN 9 13.581 0.970 2.359 61 HA ASN 9 HA ASN 9 14.518 -1.790 2.047 62 1HB ASN 9 HB2 ASN 9 14.048 -0.582 4.782 63 2HB ASN 9 HB1 ASN 9 14.072 -2.319 4.487 64 1HD2 ASN 9 HD22 ASN 9 17.585 -2.498 4.254 65 2HD2 ASN 9 HD21 ASN 9 16.107 -3.331 4.183 66 H ASP 10 HN ASP 10 12.283 -1.307 4.562 67 HA ASP 10 HA ASP 10 10.060 -2.102 2.738 68 1HB ASP 10 HB2 ASP 10 10.110 -3.695 4.429 69 2HB ASP 10 HB1 ASP 10 10.646 -2.537 5.644 70 H ALA 11 HN ALA 11 8.962 -0.363 2.037 71 HA ALA 11 HA ALA 11 7.934 1.534 4.081 72 1HB ALA 11 HB1 ALA 11 9.526 2.259 1.626 73 2HB ALA 11 HB3 ALA 11 8.411 3.403 2.367 74 3HB ALA 11 HB2 ALA 11 9.778 2.785 3.287 75 H LEU 12 HN LEU 12 7.814 2.016 0.620 76 HA LEU 12 HA LEU 12 4.864 1.769 0.747 77 1HB LEU 12 HB2 LEU 12 6.769 2.893 -1.308 78 2HB LEU 12 HB1 LEU 12 5.050 2.682 -1.638 79 HG LEU 12 HG LEU 12 5.753 4.033 0.925 80 1HD1 LEU 12 HD13 LEU 12 6.075 5.335 -1.800 81 2HD1 LEU 12 HD12 LEU 12 6.024 6.213 -0.275 82 3HD1 LEU 12 HD11 LEU 12 7.345 5.098 -0.605 83 1HD2 LEU 12 HD22 LEU 12 3.414 3.605 0.106 84 2HD2 LEU 12 HD21 LEU 12 3.751 5.312 0.370 85 3HD2 LEU 12 HD23 LEU 12 3.744 4.659 -1.265 86 H SER 13 HN SER 13 3.782 0.730 -1.145 87 HA SER 13 HA SER 13 5.151 -1.835 -1.787 88 1HB SER 13 HB2 SER 13 2.440 -2.084 -2.436 89 2HB SER 13 HB1 SER 13 3.218 -2.683 -0.958 90 HG SER 13 HG1 SER 13 2.734 -0.825 0.071 91 HA PRO 14 HA PRO 14 5.206 0.292 -5.866 92 1HB PRO 14 HB2 PRO 14 6.678 -1.969 -6.913 93 2HB PRO 14 HB1 PRO 14 7.226 -0.306 -6.694 94 1HG PRO 14 HG2 PRO 14 8.004 -2.574 -5.133 95 2HG PRO 14 HG1 PRO 14 8.391 -0.885 -4.799 96 1HD PRO 14 HD1 PRO 14 6.498 -2.626 -3.423 97 2HD PRO 14 HD2 PRO 14 7.022 -0.995 -2.961 98 H ALA 15 HN ALA 15 3.928 -2.609 -4.766 99 HA ALA 15 HA ALA 15 2.668 -3.270 -7.383 100 1HB ALA 15 HB1 ALA 15 3.750 -5.089 -6.017 101 2HB ALA 15 HB3 ALA 15 2.530 -4.809 -4.777 102 3HB ALA 15 HB2 ALA 15 2.049 -5.383 -6.370 103 H ILE 16 HN ILE 16 2.063 -1.094 -5.204 104 HA ILE 16 HA ILE 16 -0.527 -1.625 -4.145 105 HB ILE 16 HB ILE 16 1.047 0.303 -3.552 106 1HG1 ILE 16 HG12 ILE 16 -1.876 0.894 -4.146 107 2HG1 ILE 16 HG11 ILE 16 -1.261 0.132 -2.683 108 1HG2 ILE 16 HG22 ILE 16 1.071 0.914 -6.127 109 2HG2 ILE 16 HG21 ILE 16 -0.379 1.823 -5.712 110 3HG2 ILE 16 HG23 ILE 16 1.149 2.189 -4.915 111 1HD1 ILE 16 HD3 ILE 16 0.242 2.273 -2.505 112 2HD1 ILE 16 HD2 ILE 16 -0.932 2.982 -3.609 113 3HD1 ILE 16 HD1 ILE 16 -1.451 2.386 -2.035 114 NH1 ARG 17 NH2 ARG 17 1.329 3.570 -11.300 115 NH2 ARG 17 NH1 ARG 17 2.387 2.296 -12.876 116 H ARG 17 HN ARG 17 0.522 -0.635 -7.309 117 HA ARG 17 HA ARG 17 -2.117 0.223 -8.202 118 1HB ARG 17 HB2 ARG 17 0.360 -0.516 -9.783 119 2HB ARG 17 HB1 ARG 17 -1.074 0.260 -10.449 120 1HG ARG 17 HG2 ARG 17 -0.468 2.291 -9.639 121 2HG ARG 17 HG1 ARG 17 -0.072 1.626 -8.058 122 1HD ARG 17 HD2 ARG 17 1.939 2.567 -9.182 123 2HD ARG 17 HD1 ARG 17 2.100 0.831 -8.922 124 HE ARG 17 HE ARG 17 1.794 0.486 -11.294 125 1HH1 ARG 17 HH21 ARG 17 0.902 3.637 -10.400 126 2HH1 ARG 17 HH22 ARG 17 1.383 4.377 -11.889 127 1HH2 ARG 17 HH11 ARG 17 2.750 1.407 -13.155 128 2HH2 ARG 17 HH12 ARG 17 2.458 3.081 -13.491 129 NH1 ARG 18 NH1 ARG 18 -0.145 -3.149 -14.532 130 NH2 ARG 18 NH2 ARG 18 0.176 -5.345 -15.073 131 H ARG 18 HN ARG 18 -0.249 -2.742 -8.286 132 HA ARG 18 HA ARG 18 -2.314 -4.079 -9.933 133 1HB ARG 18 HB2 ARG 18 0.264 -5.151 -8.759 134 2HB ARG 18 HB1 ARG 18 -0.777 -6.001 -9.895 135 1HG ARG 18 HG2 ARG 18 -0.214 -3.367 -10.921 136 2HG ARG 18 HG1 ARG 18 1.302 -4.158 -10.499 137 1HD ARG 18 HD2 ARG 18 0.583 -6.165 -11.802 138 2HD ARG 18 HD1 ARG 18 -0.882 -5.305 -12.275 139 HE ARG 18 HE ARG 18 1.829 -4.253 -12.978 140 1HH1 ARG 18 HH11 ARG 18 -0.029 -2.402 -13.876 141 2HH1 ARG 18 HH12 ARG 18 -0.604 -2.980 -15.404 142 1HH2 ARG 18 HH21 ARG 18 0.532 -6.245 -14.823 143 2HH2 ARG 18 HH22 ARG 18 -0.278 -5.214 -15.955 144 H LEU 19 HN LEU 19 -1.871 -3.382 -6.731 145 HA LEU 19 HA LEU 19 -2.516 -5.830 -5.417 146 1HB LEU 19 HB2 LEU 19 -1.768 -3.585 -4.398 147 2HB LEU 19 HB1 LEU 19 -3.464 -3.128 -4.472 148 HG LEU 19 HG LEU 19 -3.711 -5.578 -3.348 149 1HD1 LEU 19 HD13 LEU 19 -1.170 -5.777 -3.384 150 2HD1 LEU 19 HD12 LEU 19 -1.130 -4.478 -2.196 151 3HD1 LEU 19 HD11 LEU 19 -1.910 -6.007 -1.803 152 1HD2 LEU 19 HD21 LEU 19 -3.091 -2.935 -1.991 153 2HD2 LEU 19 HD23 LEU 19 -4.682 -3.573 -2.396 154 3HD2 LEU 19 HD22 LEU 19 -3.720 -4.339 -1.135 155 H LEU 20 HN LEU 20 -4.639 -3.169 -6.459 156 HA LEU 20 HA LEU 20 -7.106 -4.261 -5.686 157 1HB LEU 20 HB2 LEU 20 -6.373 -2.584 -8.091 158 2HB LEU 20 HB1 LEU 20 -8.037 -2.980 -7.679 159 HG LEU 20 HG LEU 20 -6.303 -1.888 -5.501 160 1HD1 LEU 20 HD13 LEU 20 -7.462 -0.250 -7.781 161 2HD1 LEU 20 HD12 LEU 20 -6.896 0.437 -6.262 162 3HD1 LEU 20 HD11 LEU 20 -5.762 -0.376 -7.337 163 1HD2 LEU 20 HD21 LEU 20 -8.677 -2.600 -5.156 164 2HD2 LEU 20 HD23 LEU 20 -8.436 -0.889 -4.819 165 3HD2 LEU 20 HD22 LEU 20 -9.183 -1.391 -6.333 166 H ALA 21 HN ALA 21 -5.089 -5.043 -8.438 167 HA ALA 21 HA ALA 21 -7.131 -6.850 -9.565 168 1HB ALA 21 HB3 ALA 21 -5.114 -5.389 -10.708 169 2HB ALA 21 HB2 ALA 21 -4.387 -6.990 -10.632 170 3HB ALA 21 HB1 ALA 21 -5.911 -6.756 -11.482 171 H GLU 22 HN GLU 22 -4.511 -6.966 -7.379 172 HA GLU 22 HA GLU 22 -3.786 -9.743 -7.750 173 1HB GLU 22 HB2 GLU 22 -2.364 -8.001 -6.604 174 2HB GLU 22 HB1 GLU 22 -3.476 -8.076 -5.242 175 1HG GLU 22 HG2 GLU 22 -2.287 -9.838 -4.465 176 2HG GLU 22 HG1 GLU 22 -2.862 -10.762 -5.850 177 H HIS 23 HN HIS 23 -5.958 -8.027 -5.547 178 HA HIS 23 HA HIS 23 -6.988 -10.650 -4.568 179 1HB HIS 23 HB2 HIS 23 -7.517 -7.882 -3.465 180 2HB HIS 23 HB1 HIS 23 -7.922 -9.415 -2.701 181 HD1 HIS 23 HD1 HIS 23 -5.464 -10.908 -2.766 182 HD2 HIS 23 HD2 HIS 23 -5.302 -6.890 -2.231 183 HE1 HIS 23 HE1 HIS 23 -3.311 -10.502 -1.725 184 H ASN 24 HN ASN 24 -7.630 -8.551 -6.966 185 HA ASN 24 HA ASN 24 -9.550 -8.069 -8.236 186 1HB ASN 24 HB2 ASN 24 -9.598 -10.606 -8.148 187 2HB ASN 24 HB1 ASN 24 -10.745 -10.459 -6.818 188 1HD2 ASN 24 HD22 ASN 24 -12.544 -8.409 -9.696 189 2HD2 ASN 24 HD21 ASN 24 -11.335 -7.794 -8.677 190 H LEU 25 HN LEU 25 -9.691 -6.175 -6.704 191 HA LEU 25 HA LEU 25 -12.376 -6.208 -5.419 192 1HB LEU 25 HB2 LEU 25 -9.755 -5.638 -4.105 193 2HB LEU 25 HB1 LEU 25 -11.133 -4.650 -3.638 194 HG LEU 25 HG LEU 25 -11.498 -7.627 -3.782 195 1HD1 LEU 25 HD13 LEU 25 -9.822 -6.116 -1.808 196 2HD1 LEU 25 HD12 LEU 25 -10.845 -7.417 -1.206 197 3HD1 LEU 25 HD11 LEU 25 -9.617 -7.754 -2.422 198 1HD2 LEU 25 HD21 LEU 25 -13.403 -6.098 -3.317 199 2HD2 LEU 25 HD23 LEU 25 -13.061 -7.129 -1.932 200 3HD2 LEU 25 HD22 LEU 25 -12.534 -5.449 -1.931 201 H ASP 26 HN ASP 26 -13.488 -4.300 -5.609 202 HA ASP 26 HA ASP 26 -12.306 -2.308 -7.445 203 1HB ASP 26 HB2 ASP 26 -15.064 -2.005 -6.346 204 2HB ASP 26 HB1 ASP 26 -14.470 -1.708 -7.977 205 H ALA 27 HN ALA 27 -11.364 -0.520 -6.703 206 HA ALA 27 HA ALA 27 -11.459 0.189 -3.887 207 1HB ALA 27 HB3 ALA 27 -9.864 0.858 -6.168 208 2HB ALA 27 HB2 ALA 27 -10.436 2.353 -5.436 209 3HB ALA 27 HB1 ALA 27 -9.532 1.191 -4.471 210 H SER 28 HN SER 28 -13.327 0.982 -6.647 211 HA SER 28 HA SER 28 -14.237 3.573 -6.186 212 1HB SER 28 HB2 SER 28 -16.087 3.030 -7.519 213 2HB SER 28 HB1 SER 28 -14.993 1.695 -7.930 214 HG SER 28 HG1 SER 28 -17.231 1.739 -6.267 215 H ALA 29 HN ALA 29 -14.937 0.674 -4.376 216 HA ALA 29 HA ALA 29 -17.008 2.008 -2.761 217 1HB ALA 29 HB2 ALA 29 -16.240 -0.693 -3.314 218 2HB ALA 29 HB1 ALA 29 -16.174 -0.441 -1.573 219 3HB ALA 29 HB3 ALA 29 -17.664 -0.121 -2.453 220 H ILE 30 HN ILE 30 -13.616 1.332 -2.632 221 HA ILE 30 HA ILE 30 -13.459 1.977 0.251 222 HB ILE 30 HB ILE 30 -11.206 1.430 -1.703 223 1HG1 ILE 30 HG12 ILE 30 -12.687 -0.492 -1.718 224 2HG1 ILE 30 HG11 ILE 30 -11.285 -0.904 -0.747 225 1HG2 ILE 30 HG23 ILE 30 -11.335 2.098 1.138 226 2HG2 ILE 30 HG22 ILE 30 -10.522 0.561 0.875 227 3HG2 ILE 30 HG21 ILE 30 -9.936 2.012 0.076 228 1HD1 ILE 30 HD1 ILE 30 -12.751 -0.023 1.259 229 2HD1 ILE 30 HD3 ILE 30 -14.093 -0.280 0.152 230 3HD1 ILE 30 HD2 ILE 30 -13.060 -1.628 0.612 231 H LYS 31 HN LYS 31 -13.461 4.059 0.815 232 HA LYS 31 HA LYS 31 -12.957 6.218 -1.004 233 1HB LYS 31 HB2 LYS 31 -13.175 6.015 1.992 234 2HB LYS 31 HB1 LYS 31 -12.736 7.538 1.225 235 1HG LYS 31 HG2 LYS 31 -15.092 6.049 0.131 236 2HG LYS 31 HG1 LYS 31 -15.292 6.898 1.660 237 1HD LYS 31 HD2 LYS 31 -14.895 8.992 0.704 238 2HD LYS 31 HD1 LYS 31 -13.967 8.318 -0.633 239 1HE LYS 31 HE2 LYS 31 -16.031 7.348 -1.583 240 2HE LYS 31 HE1 LYS 31 -16.963 7.996 -0.240 241 1HZ LYS 31 HZ2 LYS 31 -15.906 10.222 -1.006 242 2HZ LYS 31 HZ1 LYS 31 -15.709 9.408 -2.483 243 3HZ LYS 31 HZ3 LYS 31 -17.260 9.597 -1.818 244 H GLY 32 HN GLY 32 -11.192 7.720 -0.994 245 1HA GLY 32 HA2 GLY 32 -8.660 6.712 0.218 246 2HA GLY 32 HA1 GLY 32 -8.701 7.067 -1.505 247 H THR 33 HN THR 33 -9.993 8.731 1.364 248 HA THR 33 HA THR 33 -9.635 11.356 0.433 249 HB THR 33 HB THR 33 -9.734 12.039 2.813 250 HG1 THR 33 HG1 THR 33 -8.959 10.667 4.262 251 1HG2 THR 33 HG21 THR 33 -11.691 10.547 1.620 252 2HG2 THR 33 HG23 THR 33 -11.270 9.489 2.962 253 3HG2 THR 33 HG22 THR 33 -11.818 11.132 3.277 254 H GLY 34 HN GLY 34 -7.440 9.643 2.657 255 1HA GLY 34 HA2 GLY 34 -5.169 10.077 3.133 256 2HA GLY 34 HA1 GLY 34 -5.022 10.054 1.380 257 H VAL 35 HN VAL 35 -3.319 11.637 1.692 258 HA VAL 35 HA VAL 35 -4.004 14.273 2.741 259 HB VAL 35 HB VAL 35 -1.599 13.279 1.191 260 1HG1 VAL 35 HG13 VAL 35 -2.470 15.970 2.013 261 2HG1 VAL 35 HG12 VAL 35 -0.858 15.551 2.581 262 3HG1 VAL 35 HG11 VAL 35 -1.225 15.502 0.860 263 1HG2 VAL 35 HG23 VAL 35 -1.935 12.312 3.468 264 2HG2 VAL 35 HG22 VAL 35 -0.509 13.342 3.393 265 3HG2 VAL 35 HG21 VAL 35 -1.991 13.943 4.130 266 H GLY 36 HN GLY 36 -5.943 14.056 1.071 267 1HA GLY 36 HA2 GLY 36 -6.843 15.545 -0.593 268 2HA GLY 36 HA1 GLY 36 -5.207 15.860 -1.159 269 H GLY 37 HN GLY 37 -7.902 13.635 -1.274 270 1HA GLY 37 HA2 GLY 37 -8.332 11.809 -2.707 271 2HA GLY 37 HA1 GLY 37 -7.694 12.901 -3.932 272 NH1 ARG 38 NH1 ARG 38 -1.509 7.235 -4.644 273 NH2 ARG 38 NH2 ARG 38 0.342 6.429 -3.574 274 H ARG 38 HN ARG 38 -6.488 10.781 -1.331 275 HA ARG 38 HA ARG 38 -4.560 9.627 -3.279 276 1HB ARG 38 HB2 ARG 38 -3.686 11.561 -1.617 277 2HB ARG 38 HB1 ARG 38 -3.502 10.173 -0.553 278 1HG ARG 38 HG2 ARG 38 -2.362 10.389 -3.364 279 2HG ARG 38 HG1 ARG 38 -1.442 10.574 -1.877 280 1HD ARG 38 HD2 ARG 38 -2.203 8.244 -1.221 281 2HD ARG 38 HD1 ARG 38 -2.866 8.075 -2.844 282 HE ARG 38 HE ARG 38 0.034 8.673 -2.419 283 1HH1 ARG 38 HH11 ARG 38 -2.249 7.905 -4.688 284 2HH1 ARG 38 HH12 ARG 38 -1.432 6.528 -5.349 285 1HH2 ARG 38 HH21 ARG 38 0.989 6.496 -2.814 286 2HH2 ARG 38 HH22 ARG 38 0.450 5.710 -4.260 287 H LEU 39 HN LEU 39 -5.351 7.587 -3.281 288 HA LEU 39 HA LEU 39 -6.517 6.259 -1.042 289 1HB LEU 39 HB2 LEU 39 -6.812 5.534 -3.404 290 2HB LEU 39 HB1 LEU 39 -5.128 5.032 -3.444 291 HG LEU 39 HG LEU 39 -5.576 3.426 -1.587 292 1HD1 LEU 39 HD12 LEU 39 -8.260 4.751 -1.748 293 2HD1 LEU 39 HD11 LEU 39 -8.214 3.031 -1.371 294 3HD1 LEU 39 HD13 LEU 39 -7.379 4.184 -0.334 295 1HD2 LEU 39 HD22 LEU 39 -5.787 2.722 -3.964 296 2HD2 LEU 39 HD21 LEU 39 -6.895 1.838 -2.921 297 3HD2 LEU 39 HD23 LEU 39 -7.493 3.154 -3.926 298 H THR 40 HN THR 40 -5.613 5.388 0.715 299 HA THR 40 HA THR 40 -2.649 5.162 0.812 300 HB THR 40 HB THR 40 -3.010 5.008 3.301 301 HG1 THR 40 HG1 THR 40 -4.984 4.504 3.876 302 1HG2 THR 40 HG22 THR 40 -4.505 7.236 1.862 303 2HG2 THR 40 HG21 THR 40 -4.174 7.245 3.592 304 3HG2 THR 40 HG23 THR 40 -2.842 7.301 2.441 305 NH1 ARG 41 NH1 ARG 41 -1.440 -3.271 0.655 306 NH2 ARG 41 NH2 ARG 41 0.614 -3.487 -0.325 307 H ARG 41 HN ARG 41 -2.166 3.290 2.636 308 HA ARG 41 HA ARG 41 -3.110 0.804 1.299 309 1HB ARG 41 HB2 ARG 41 -0.709 1.006 1.407 310 2HB ARG 41 HB1 ARG 41 -0.768 1.369 3.128 311 1HG ARG 41 HG2 ARG 41 -1.272 -0.832 3.714 312 2HG ARG 41 HG1 ARG 41 -1.997 -1.190 2.151 313 1HD ARG 41 HD2 ARG 41 0.936 -0.528 2.304 314 2HD ARG 41 HD1 ARG 41 0.388 -2.154 2.706 315 HE ARG 41 HE ARG 41 0.189 -0.880 0.034 316 1HH1 ARG 41 HH11 ARG 41 -2.088 -2.708 1.167 317 2HH1 ARG 41 HH12 ARG 41 -1.689 -4.200 0.383 318 1HH2 ARG 41 HH21 ARG 41 1.503 -3.088 -0.547 319 2HH2 ARG 41 HH22 ARG 41 0.399 -4.421 -0.614 320 H GLU 42 HN GLU 42 -3.231 2.520 4.308 321 HA GLU 42 HA GLU 42 -4.143 0.216 5.864 322 1HB GLU 42 HB2 GLU 42 -3.350 2.951 6.386 323 2HB GLU 42 HB1 GLU 42 -4.849 2.568 7.224 324 1HG GLU 42 HG2 GLU 42 -2.384 0.799 7.306 325 2HG GLU 42 HG1 GLU 42 -2.766 1.997 8.540 326 H ASP 43 HN ASP 43 -5.571 1.947 3.495 327 HA ASP 43 HA ASP 43 -8.251 2.054 4.776 328 1HB ASP 43 HB2 ASP 43 -7.010 3.262 2.348 329 2HB ASP 43 HB1 ASP 43 -8.745 2.961 2.312 330 H VAL 44 HN VAL 44 -6.468 0.385 2.259 331 HA VAL 44 HA VAL 44 -8.875 -1.168 1.499 332 HB VAL 44 HB VAL 44 -6.044 -1.354 0.432 333 1HG1 VAL 44 HG12 VAL 44 -8.717 -2.347 -0.621 334 2HG1 VAL 44 HG11 VAL 44 -7.187 -2.460 -1.482 335 3HG1 VAL 44 HG13 VAL 44 -7.422 -3.357 0.015 336 1HG2 VAL 44 HG23 VAL 44 -7.143 0.898 0.133 337 2HG2 VAL 44 HG22 VAL 44 -6.816 0.067 -1.385 338 3HG2 VAL 44 HG21 VAL 44 -8.450 0.091 -0.729 339 H GLU 45 HN GLU 45 -5.712 -1.613 3.004 340 HA GLU 45 HA GLU 45 -5.688 -4.422 3.236 341 1HB GLU 45 HB2 GLU 45 -3.738 -3.182 3.876 342 2HB GLU 45 HB1 GLU 45 -4.635 -2.288 5.098 343 1HG GLU 45 HG2 GLU 45 -4.609 -4.043 6.592 344 2HG GLU 45 HG1 GLU 45 -4.693 -5.261 5.321 345 H LYS 46 HN LYS 46 -7.135 -2.015 5.396 346 HA LYS 46 HA LYS 46 -8.196 -4.052 7.196 347 1HB LYS 46 HB2 LYS 46 -7.631 -1.450 7.553 348 2HB LYS 46 HB1 LYS 46 -9.339 -1.300 7.164 349 1HG LYS 46 HG2 LYS 46 -9.468 -1.629 9.465 350 2HG LYS 46 HG1 LYS 46 -9.581 -3.293 8.907 351 1HD LYS 46 HD2 LYS 46 -7.144 -3.574 9.232 352 2HD LYS 46 HD1 LYS 46 -7.014 -1.900 9.759 353 1HE LYS 46 HE2 LYS 46 -7.970 -2.327 11.808 354 2HE LYS 46 HE1 LYS 46 -9.034 -3.574 11.169 355 1HZ LYS 46 HZ2 LYS 46 -6.483 -4.551 10.860 356 2HZ LYS 46 HZ1 LYS 46 -6.497 -3.842 12.403 357 3HZ LYS 46 HZ3 LYS 46 -7.634 -5.041 12.009 358 H HIS 47 HN HIS 47 -8.936 -4.176 4.333 359 HA HIS 47 HA HIS 47 -11.879 -4.319 4.741 360 1HB HIS 47 HB2 HIS 47 -10.984 -2.172 3.478 361 2HB HIS 47 HB1 HIS 47 -10.869 -3.287 2.119 362 HD1 HIS 47 HD1 HIS 47 -13.300 -1.464 4.037 363 HD2 HIS 47 HD2 HIS 47 -13.392 -4.540 1.392 364 HE1 HIS 47 HE1 HIS 47 -15.624 -1.642 3.367 365 H LEU 48 HN LEU 48 -9.151 -5.896 3.975 366 HA LEU 48 HA LEU 48 -10.067 -7.411 1.651 367 1HB LEU 48 HB2 LEU 48 -7.816 -8.029 3.579 368 2HB LEU 48 HB1 LEU 48 -8.042 -8.735 1.983 369 HG LEU 48 HG LEU 48 -7.631 -5.774 2.534 370 1HD1 LEU 48 HD11 LEU 48 -5.601 -7.132 2.966 371 2HD1 LEU 48 HD13 LEU 48 -5.750 -7.854 1.367 372 3HD1 LEU 48 HD12 LEU 48 -5.404 -6.134 1.528 373 1HD2 LEU 48 HD21 LEU 48 -8.182 -7.408 0.075 374 2HD2 LEU 48 HD23 LEU 48 -8.781 -5.810 0.507 375 3HD2 LEU 48 HD22 LEU 48 -7.127 -6.005 -0.066 376 H ALA 49 HN ALA 49 -11.964 -7.449 3.739 377 HA ALA 49 HA ALA 49 -11.868 -9.698 5.449 378 1HB ALA 49 HB1 ALA 49 -13.873 -7.852 4.501 379 2HB ALA 49 HB3 ALA 49 -14.535 -9.484 4.547 380 3HB ALA 49 HB2 ALA 49 -13.843 -8.773 6.002 381 H LYS 50 HN LYS 50 -13.743 -11.490 5.005 382 HA LYS 50 HA LYS 50 -12.784 -12.908 2.572 383 1HB LYS 50 HB2 LYS 50 -12.850 -13.861 5.035 384 2HB LYS 50 HB1 LYS 50 -14.529 -14.192 4.635 385 1HG LYS 50 HG2 LYS 50 -13.570 -16.152 3.832 386 2HG LYS 50 HG1 LYS 50 -13.444 -15.153 2.395 387 1HD LYS 50 HD2 LYS 50 -11.278 -16.198 2.774 388 2HD LYS 50 HD1 LYS 50 -11.130 -14.480 3.104 389 1HE LYS 50 HE2 LYS 50 -10.305 -16.471 4.817 390 2HE LYS 50 HE1 LYS 50 -10.670 -14.824 5.310 391 1HZ LYS 50 HZ2 LYS 50 -12.674 -17.005 5.246 392 2HZ LYS 50 HZ1 LYS 50 -11.795 -16.562 6.631 393 3HZ LYS 50 HZ3 LYS 50 -12.862 -15.453 5.910 394 H ALA 51 HN ALA 51 -15.159 -14.697 2.759 395 HA ALA 51 HA ALA 51 -16.762 -13.536 0.738 396 1HB ALA 51 HB2 ALA 51 -16.699 -15.973 1.395 397 2HB ALA 51 HB1 ALA 51 -17.713 -15.563 2.774 398 3HB ALA 51 HB3 ALA 51 -18.319 -15.335 1.136 Raw file had 398 H/Q atoms Start of MODEL 38 1 OH TYR 1 OH TYR 1 29.179 7.102 -0.763 2 1H TYR 1 HT2 TYR 1 22.686 10.197 2.369 3 2H TYR 1 HT1 TYR 1 22.590 8.504 2.270 4 3H TYR 1 HT3 TYR 1 24.090 9.255 2.539 5 HA TYR 1 HA TYR 1 24.276 10.010 0.385 6 1HB TYR 1 HB2 TYR 1 23.219 7.270 0.674 7 2HB TYR 1 HB1 TYR 1 23.105 7.932 -0.954 8 HD1 TYR 1 HD2 TYR 1 25.204 8.846 -2.046 9 HD2 TYR 1 HD1 TYR 1 25.337 6.637 1.586 10 HE1 TYR 1 HE2 TYR 1 27.601 8.453 -2.372 11 HE2 TYR 1 HE1 TYR 1 27.734 6.244 1.259 12 HH TYR 1 HH TYR 1 29.379 6.215 -0.455 13 H ALA 2 HN ALA 2 21.331 10.357 1.674 14 HA ALA 2 HA ALA 2 19.868 10.748 -0.871 15 1HB ALA 2 HB1 ALA 2 19.023 11.004 2.024 16 2HB ALA 2 HB3 ALA 2 17.955 11.320 0.661 17 3HB ALA 2 HB2 ALA 2 18.607 9.704 0.911 18 H SER 3 HN SER 3 19.944 12.650 -1.881 19 HA SER 3 HA SER 3 19.711 15.159 -0.423 20 1HB SER 3 HB2 SER 3 22.123 15.469 -1.984 21 2HB SER 3 HB1 SER 3 21.902 15.709 -0.239 22 HG SER 3 HG1 SER 3 23.125 13.952 -0.228 23 H LEU 4 HN LEU 4 19.433 13.277 -3.138 24 HA LEU 4 HA LEU 4 19.249 15.568 -5.017 25 1HB LEU 4 HB2 LEU 4 19.375 12.595 -5.299 26 2HB LEU 4 HB1 LEU 4 18.604 13.521 -6.581 27 HG LEU 4 HG LEU 4 20.624 14.920 -6.805 28 1HD1 LEU 4 HD12 LEU 4 21.610 13.159 -4.539 29 2HD1 LEU 4 HD11 LEU 4 22.687 14.136 -5.532 30 3HD1 LEU 4 HD13 LEU 4 21.458 14.914 -4.540 31 1HD2 LEU 4 HD22 LEU 4 21.100 11.921 -6.848 32 2HD2 LEU 4 HD21 LEU 4 20.550 12.924 -8.187 33 3HD2 LEU 4 HD23 LEU 4 22.193 13.093 -7.577 34 H GLU 5 HN GLU 5 17.266 13.337 -3.242 35 HA GLU 5 HA GLU 5 14.865 14.828 -4.146 36 1HB GLU 5 HB2 GLU 5 15.299 11.859 -4.429 37 2HB GLU 5 HB1 GLU 5 13.679 12.538 -4.315 38 1HG GLU 5 HG2 GLU 5 14.153 14.003 -6.252 39 2HG GLU 5 HG1 GLU 5 15.780 13.335 -6.363 40 H GLU 6 HN GLU 6 16.302 14.873 -1.678 41 HA GLU 6 HA GLU 6 15.429 13.259 0.400 42 1HB GLU 6 HB2 GLU 6 16.182 16.113 0.171 43 2HB GLU 6 HB1 GLU 6 15.271 15.683 1.614 44 1HG GLU 6 HG2 GLU 6 17.635 14.027 0.719 45 2HG GLU 6 HG1 GLU 6 17.857 15.460 1.719 46 H GLN 7 HN GLN 7 13.594 15.642 -1.371 47 HA GLN 7 HA GLN 7 11.286 15.361 0.462 48 1HB GLN 7 HB2 GLN 7 11.644 17.009 -2.056 49 2HB GLN 7 HB1 GLN 7 10.233 17.064 -1.005 50 1HG GLN 7 HG2 GLN 7 11.376 18.148 0.702 51 2HG GLN 7 HG1 GLN 7 12.928 17.449 0.248 52 1HE2 GLN 7 HE22 GLN 7 13.807 20.402 -1.426 53 2HE2 GLN 7 HE21 GLN 7 14.267 19.124 -0.408 54 H ASN 8 HN ASN 8 10.264 13.455 0.187 55 HA ASN 8 HA ASN 8 9.445 12.717 -2.602 56 1HB ASN 8 HB2 ASN 8 9.448 10.326 -1.713 57 2HB ASN 8 HB1 ASN 8 11.034 11.066 -1.910 58 1HD2 ASN 8 HD22 ASN 8 11.625 10.035 1.427 59 2HD2 ASN 8 HD21 ASN 8 12.012 9.795 -0.208 60 H ASN 9 HN ASN 9 7.610 14.183 -1.863 61 HA ASN 9 HA ASN 9 5.796 13.492 0.185 62 1HB ASN 9 HB2 ASN 9 5.819 15.530 -1.449 63 2HB ASN 9 HB1 ASN 9 4.819 14.504 -2.474 64 1HD2 ASN 9 HD22 ASN 9 2.390 14.255 0.409 65 2HD2 ASN 9 HD21 ASN 9 3.411 13.126 -0.344 66 H ASP 10 HN ASP 10 5.406 12.710 -3.272 67 HA ASP 10 HA ASP 10 3.279 10.886 -2.983 68 1HB ASP 10 HB2 ASP 10 3.892 11.599 -5.187 69 2HB ASP 10 HB1 ASP 10 5.534 10.991 -4.996 70 H ALA 11 HN ALA 11 3.167 8.647 -2.699 71 HA ALA 11 HA ALA 11 5.618 7.100 -2.255 72 1HB ALA 11 HB3 ALA 11 4.265 8.369 -0.051 73 2HB ALA 11 HB2 ALA 11 4.152 6.619 0.112 74 3HB ALA 11 HB1 ALA 11 5.729 7.390 -0.028 75 H LEU 12 HN LEU 12 5.191 5.241 -3.241 76 HA LEU 12 HA LEU 12 2.510 3.973 -2.834 77 1HB LEU 12 HB2 LEU 12 4.088 4.247 -5.400 78 2HB LEU 12 HB1 LEU 12 2.760 3.107 -5.210 79 HG LEU 12 HG LEU 12 2.264 5.942 -4.399 80 1HD1 LEU 12 HD13 LEU 12 2.765 4.977 -7.203 81 2HD1 LEU 12 HD12 LEU 12 1.537 6.207 -6.924 82 3HD1 LEU 12 HD11 LEU 12 3.210 6.512 -6.463 83 1HD2 LEU 12 HD21 LEU 12 0.557 4.148 -4.153 84 2HD2 LEU 12 HD23 LEU 12 0.030 5.391 -5.284 85 3HD2 LEU 12 HD22 LEU 12 0.637 3.851 -5.887 86 H SER 13 HN SER 13 2.541 1.766 -2.502 87 HA SER 13 HA SER 13 5.147 0.631 -1.837 88 1HB SER 13 HB2 SER 13 2.433 0.144 -1.072 89 2HB SER 13 HB1 SER 13 3.127 -1.372 -1.679 90 HG SER 13 HG1 SER 13 3.693 -0.049 0.587 91 HA PRO 14 HA PRO 14 5.915 -1.708 -5.485 92 1HB PRO 14 HB2 PRO 14 6.393 -4.265 -4.367 93 2HB PRO 14 HB1 PRO 14 7.593 -3.023 -4.724 94 1HG PRO 14 HG2 PRO 14 6.544 -3.858 -2.106 95 2HG PRO 14 HG1 PRO 14 7.929 -2.821 -2.456 96 1HD PRO 14 HD1 PRO 14 5.390 -1.986 -1.463 97 2HD PRO 14 HD2 PRO 14 6.714 -0.948 -2.019 98 H ALA 15 HN ALA 15 3.824 -3.370 -3.154 99 HA ALA 15 HA ALA 15 2.588 -4.993 -5.278 100 1HB ALA 15 HB1 ALA 15 2.893 -5.223 -2.476 101 2HB ALA 15 HB3 ALA 15 1.163 -5.132 -2.790 102 3HB ALA 15 HB2 ALA 15 2.136 -6.374 -3.572 103 H ILE 16 HN ILE 16 1.779 -2.167 -3.347 104 HA ILE 16 HA ILE 16 -0.974 -1.993 -3.628 105 HB ILE 16 HB ILE 16 0.784 -0.270 -2.681 106 1HG1 ILE 16 HG12 ILE 16 -1.824 0.571 -3.992 107 2HG1 ILE 16 HG11 ILE 16 -1.671 -0.136 -2.388 108 1HG2 ILE 16 HG21 ILE 16 1.552 0.129 -5.137 109 2HG2 ILE 16 HG23 ILE 16 0.097 1.108 -5.271 110 3HG2 ILE 16 HG22 ILE 16 1.339 1.529 -4.097 111 1HD1 ILE 16 HD2 ILE 16 0.094 1.907 -2.147 112 2HD1 ILE 16 HD1 ILE 16 -1.018 2.616 -3.313 113 3HD1 ILE 16 HD3 ILE 16 -1.613 2.071 -1.747 114 NH1 ARG 17 NH1 ARG 17 4.957 1.281 -7.422 115 NH2 ARG 17 NH2 ARG 17 5.266 3.230 -8.574 116 H ARG 17 HN ARG 17 1.346 -2.013 -6.143 117 HA ARG 17 HA ARG 17 -0.487 -0.816 -8.127 118 1HB ARG 17 HB2 ARG 17 2.274 -2.043 -8.365 119 2HB ARG 17 HB1 ARG 17 1.374 -1.409 -9.737 120 1HG ARG 17 HG2 ARG 17 1.180 0.784 -8.415 121 2HG ARG 17 HG1 ARG 17 2.381 0.111 -7.320 122 1HD ARG 17 HD2 ARG 17 3.970 -0.153 -9.168 123 2HD ARG 17 HD1 ARG 17 2.759 0.411 -10.319 124 HE ARG 17 HE ARG 17 2.966 2.643 -9.365 125 1HH1 ARG 17 HH11 ARG 17 4.414 0.456 -7.265 126 2HH1 ARG 17 HH12 ARG 17 5.781 1.448 -6.881 127 1HH2 ARG 17 HH21 ARG 17 4.955 3.866 -9.280 128 2HH2 ARG 17 HH22 ARG 17 6.095 3.429 -8.052 129 NH1 ARG 18 NH2 ARG 18 5.750 -5.004 -10.688 130 NH2 ARG 18 NH1 ARG 18 6.343 -7.064 -9.894 131 H ARG 18 HN ARG 18 1.000 -3.975 -7.484 132 HA ARG 18 HA ARG 18 -0.812 -5.217 -9.477 133 1HB ARG 18 HB2 ARG 18 1.155 -6.753 -7.812 134 2HB ARG 18 HB1 ARG 18 0.615 -7.062 -9.458 135 1HG ARG 18 HG2 ARG 18 1.760 -4.889 -10.123 136 2HG ARG 18 HG1 ARG 18 2.472 -4.860 -8.513 137 1HD ARG 18 HD2 ARG 18 2.926 -7.472 -9.420 138 2HD ARG 18 HD1 ARG 18 3.233 -6.460 -10.831 139 HE ARG 18 HE ARG 18 4.528 -5.794 -8.227 140 1HH1 ARG 18 HH21 ARG 18 5.107 -4.238 -10.686 141 2HH1 ARG 18 HH22 ARG 18 6.559 -4.976 -11.274 142 1HH2 ARG 18 HH11 ARG 18 6.143 -7.840 -9.297 143 2HH2 ARG 18 HH12 ARG 18 7.162 -7.069 -10.467 144 H LEU 19 HN LEU 19 -1.608 -4.135 -6.754 145 HA LEU 19 HA LEU 19 -2.537 -6.624 -5.430 146 1HB LEU 19 HB2 LEU 19 -1.535 -4.642 -4.156 147 2HB LEU 19 HB1 LEU 19 -3.031 -3.790 -4.513 148 HG LEU 19 HG LEU 19 -4.050 -6.123 -3.592 149 1HD1 LEU 19 HD11 LEU 19 -1.642 -6.886 -3.163 150 2HD1 LEU 19 HD13 LEU 19 -1.582 -5.668 -1.893 151 3HD1 LEU 19 HD12 LEU 19 -2.733 -6.997 -1.786 152 1HD2 LEU 19 HD22 LEU 19 -3.107 -3.740 -1.965 153 2HD2 LEU 19 HD21 LEU 19 -4.671 -3.917 -2.756 154 3HD2 LEU 19 HD23 LEU 19 -4.256 -4.939 -1.382 155 H LEU 20 HN LEU 20 -3.895 -3.568 -6.635 156 HA LEU 20 HA LEU 20 -6.635 -4.334 -6.337 157 1HB LEU 20 HB2 LEU 20 -5.448 -2.410 -8.354 158 2HB LEU 20 HB1 LEU 20 -7.123 -2.452 -7.819 159 HG LEU 20 HG LEU 20 -4.727 -1.935 -6.019 160 1HD1 LEU 20 HD12 LEU 20 -5.211 -0.073 -7.595 161 2HD1 LEU 20 HD11 LEU 20 -6.882 -0.055 -7.045 162 3HD1 LEU 20 HD13 LEU 20 -5.585 0.375 -5.935 163 1HD2 LEU 20 HD21 LEU 20 -7.678 -2.264 -5.560 164 2HD2 LEU 20 HD23 LEU 20 -6.330 -2.818 -4.572 165 3HD2 LEU 20 HD22 LEU 20 -6.791 -1.119 -4.559 166 H ALA 21 HN ALA 21 -4.243 -5.276 -8.581 167 HA ALA 21 HA ALA 21 -6.267 -6.192 -10.558 168 1HB ALA 21 HB2 ALA 21 -4.171 -4.986 -11.297 169 2HB ALA 21 HB1 ALA 21 -3.255 -6.386 -10.749 170 3HB ALA 21 HB3 ALA 21 -4.419 -6.554 -12.059 171 H GLU 22 HN GLU 22 -4.857 -7.326 -7.809 172 HA GLU 22 HA GLU 22 -4.616 -10.127 -8.781 173 1HB GLU 22 HB2 GLU 22 -2.851 -9.032 -7.291 174 2HB GLU 22 HB1 GLU 22 -4.036 -9.123 -5.993 175 1HG GLU 22 HG2 GLU 22 -4.252 -11.619 -6.569 176 2HG GLU 22 HG1 GLU 22 -2.800 -11.412 -7.545 177 H HIS 23 HN HIS 23 -6.319 -8.200 -6.339 178 HA HIS 23 HA HIS 23 -8.130 -10.509 -5.825 179 1HB HIS 23 HB2 HIS 23 -8.008 -7.866 -4.359 180 2HB HIS 23 HB1 HIS 23 -8.816 -9.340 -3.830 181 HD1 HIS 23 HD1 HIS 23 -6.777 -11.365 -4.041 182 HD2 HIS 23 HD2 HIS 23 -5.718 -7.616 -2.915 183 HE1 HIS 23 HE1 HIS 23 -4.660 -11.635 -2.885 184 H ASN 24 HN ASN 24 -7.964 -7.687 -7.643 185 HA ASN 24 HA ASN 24 -9.577 -6.492 -8.864 186 1HB ASN 24 HB2 ASN 24 -11.344 -8.899 -8.395 187 2HB ASN 24 HB1 ASN 24 -11.388 -7.780 -9.755 188 1HD2 ASN 24 HD22 ASN 24 -8.024 -9.126 -10.798 189 2HD2 ASN 24 HD21 ASN 24 -8.547 -7.615 -10.228 190 H LEU 25 HN LEU 25 -9.842 -4.924 -7.196 191 HA LEU 25 HA LEU 25 -12.540 -5.045 -5.947 192 1HB LEU 25 HB2 LEU 25 -9.917 -4.807 -4.542 193 2HB LEU 25 HB1 LEU 25 -11.254 -3.836 -3.937 194 HG LEU 25 HG LEU 25 -11.754 -6.736 -4.537 195 1HD1 LEU 25 HD11 LEU 25 -10.038 -5.623 -2.347 196 2HD1 LEU 25 HD13 LEU 25 -11.137 -6.938 -1.947 197 3HD1 LEU 25 HD12 LEU 25 -9.911 -7.163 -3.189 198 1HD2 LEU 25 HD22 LEU 25 -13.596 -5.208 -3.865 199 2HD2 LEU 25 HD21 LEU 25 -13.322 -6.448 -2.647 200 3HD2 LEU 25 HD23 LEU 25 -12.720 -4.814 -2.389 201 H ASP 26 HN ASP 26 -13.617 -3.271 -6.510 202 HA ASP 26 HA ASP 26 -12.222 -0.975 -7.657 203 1HB ASP 26 HB2 ASP 26 -14.935 -1.989 -7.572 204 2HB ASP 26 HB1 ASP 26 -14.902 -0.266 -7.205 205 H ALA 27 HN ALA 27 -11.833 0.973 -6.719 206 HA ALA 27 HA ALA 27 -11.553 1.241 -3.943 207 1HB ALA 27 HB1 ALA 27 -10.557 2.772 -5.648 208 2HB ALA 27 HB3 ALA 27 -12.147 3.491 -5.883 209 3HB ALA 27 HB2 ALA 27 -11.336 3.639 -4.327 210 H SER 28 HN SER 28 -14.409 1.323 -5.809 211 HA SER 28 HA SER 28 -16.082 3.036 -4.305 212 1HB SER 28 HB2 SER 28 -16.819 2.010 -6.422 213 2HB SER 28 HB1 SER 28 -16.835 0.414 -5.647 214 HG SER 28 HG1 SER 28 -18.587 2.514 -5.401 215 H ALA 29 HN ALA 29 -15.339 -0.396 -3.816 216 HA ALA 29 HA ALA 29 -17.024 -0.699 -1.499 217 1HB ALA 29 HB1 ALA 29 -14.780 -2.263 -2.722 218 2HB ALA 29 HB3 ALA 29 -15.314 -2.671 -1.094 219 3HB ALA 29 HB2 ALA 29 -16.448 -2.747 -2.437 220 H ILE 30 HN ILE 30 -13.830 0.548 -2.000 221 HA ILE 30 HA ILE 30 -13.276 0.546 0.914 222 HB ILE 30 HB ILE 30 -11.401 1.778 -1.074 223 1HG1 ILE 30 HG12 ILE 30 -12.157 -0.403 -2.112 224 2HG1 ILE 30 HG11 ILE 30 -10.453 -0.359 -1.715 225 1HG2 ILE 30 HG22 ILE 30 -11.073 0.125 1.447 226 2HG2 ILE 30 HG21 ILE 30 -9.732 0.685 0.458 227 3HG2 ILE 30 HG23 ILE 30 -10.777 1.849 1.263 228 1HD1 ILE 30 HD3 ILE 30 -12.433 -1.477 0.260 229 2HD1 ILE 30 HD2 ILE 30 -11.805 -2.472 -1.042 230 3HD1 ILE 30 HD1 ILE 30 -10.706 -1.776 0.143 231 H LYS 31 HN LYS 31 -13.172 2.386 2.134 232 HA LYS 31 HA LYS 31 -14.342 4.813 0.880 233 1HB LYS 31 HB2 LYS 31 -13.898 4.068 3.783 234 2HB LYS 31 HB1 LYS 31 -14.647 5.566 3.240 235 1HG LYS 31 HG2 LYS 31 -16.551 4.469 2.419 236 2HG LYS 31 HG1 LYS 31 -15.712 2.932 2.245 237 1HD LYS 31 HD2 LYS 31 -17.300 2.971 4.191 238 2HD LYS 31 HD1 LYS 31 -15.637 2.644 4.665 239 1HE LYS 31 HE2 LYS 31 -15.351 4.748 5.622 240 2HE LYS 31 HE1 LYS 31 -16.571 5.493 4.597 241 1HZ LYS 31 HZ3 LYS 31 -18.039 3.733 5.962 242 2HZ LYS 31 HZ2 LYS 31 -16.864 4.125 7.124 243 3HZ LYS 31 HZ1 LYS 31 -17.814 5.350 6.430 244 H GLY 32 HN GLY 32 -13.003 6.368 0.227 245 1HA GLY 32 HA2 GLY 32 -10.200 6.396 0.971 246 2HA GLY 32 HA1 GLY 32 -11.013 7.611 -0.011 247 H THR 33 HN THR 33 -9.174 7.596 2.484 248 HA THR 33 HA THR 33 -10.613 9.814 3.816 249 HB THR 33 HB THR 33 -9.797 8.661 6.085 250 HG1 THR 33 HG1 THR 33 -10.180 6.312 5.555 251 1HG2 THR 33 HG23 THR 33 -12.146 7.529 4.512 252 2HG2 THR 33 HG22 THR 33 -11.952 7.480 6.262 253 3HG2 THR 33 HG21 THR 33 -12.218 9.019 5.449 254 H GLY 34 HN GLY 34 -8.107 9.216 2.162 255 1HA GLY 34 HA2 GLY 34 -5.769 9.558 3.703 256 2HA GLY 34 HA1 GLY 34 -5.949 10.136 2.049 257 H VAL 35 HN VAL 35 -4.419 11.693 3.501 258 HA VAL 35 HA VAL 35 -5.515 13.621 5.221 259 HB VAL 35 HB VAL 35 -3.452 14.158 3.070 260 1HG1 VAL 35 HG11 VAL 35 -4.641 15.794 5.073 261 2HG1 VAL 35 HG13 VAL 35 -3.008 15.427 5.619 262 3HG1 VAL 35 HG12 VAL 35 -3.263 16.186 4.050 263 1HG2 VAL 35 HG22 VAL 35 -2.905 12.139 4.408 264 2HG2 VAL 35 HG21 VAL 35 -1.808 13.465 4.779 265 3HG2 VAL 35 HG23 VAL 35 -3.118 13.069 5.887 266 H GLY 36 HN GLY 36 -5.655 13.422 1.720 267 1HA GLY 36 HA2 GLY 36 -7.351 15.887 1.666 268 2HA GLY 36 HA1 GLY 36 -6.463 15.259 0.281 269 H GLY 37 HN GLY 37 -7.789 12.739 2.021 270 1HA GLY 37 HA2 GLY 37 -9.889 11.603 1.843 271 2HA GLY 37 HA1 GLY 37 -10.420 12.819 0.685 272 NH1 ARG 38 NH2 ARG 38 -2.846 10.289 -1.350 273 NH2 ARG 38 NH1 ARG 38 -2.118 12.434 -1.640 274 H ARG 38 HN ARG 38 -7.298 11.506 0.191 275 HA ARG 38 HA ARG 38 -8.250 10.189 -2.275 276 1HB ARG 38 HB2 ARG 38 -5.378 10.078 -1.540 277 2HB ARG 38 HB1 ARG 38 -6.129 10.486 -3.079 278 1HG ARG 38 HG2 ARG 38 -6.938 12.643 -1.898 279 2HG ARG 38 HG1 ARG 38 -5.758 12.251 -0.654 280 1HD ARG 38 HD2 ARG 38 -5.304 13.032 -3.516 281 2HD ARG 38 HD1 ARG 38 -4.438 13.546 -2.069 282 HE ARG 38 HE ARG 38 -3.900 11.114 -3.628 283 1HH1 ARG 38 HH21 ARG 38 -3.489 9.561 -1.591 284 2HH1 ARG 38 HH22 ARG 38 -2.135 10.119 -0.667 285 1HH2 ARG 38 HH11 ARG 38 -2.217 13.317 -2.100 286 2HH2 ARG 38 HH12 ARG 38 -1.395 12.301 -0.963 287 H LEU 39 HN LEU 39 -7.926 8.006 -2.746 288 HA LEU 39 HA LEU 39 -8.062 6.217 -0.474 289 1HB LEU 39 HB2 LEU 39 -9.286 5.614 -2.454 290 2HB LEU 39 HB1 LEU 39 -7.848 5.749 -3.457 291 HG LEU 39 HG LEU 39 -6.855 3.792 -2.437 292 1HD1 LEU 39 HD12 LEU 39 -9.112 4.119 -0.451 293 2HD1 LEU 39 HD11 LEU 39 -8.288 2.575 -0.645 294 3HD1 LEU 39 HD13 LEU 39 -7.385 3.995 -0.130 295 1HD2 LEU 39 HD21 LEU 39 -8.931 3.617 -4.066 296 2HD2 LEU 39 HD23 LEU 39 -8.294 2.169 -3.296 297 3HD2 LEU 39 HD22 LEU 39 -9.731 2.952 -2.646 298 H THR 40 HN THR 40 -6.255 5.988 0.727 299 HA THR 40 HA THR 40 -3.630 5.723 -0.639 300 HB THR 40 HB THR 40 -2.685 5.975 1.665 301 HG1 THR 40 HG1 THR 40 -4.082 5.878 3.330 302 1HG2 THR 40 HG23 THR 40 -4.511 7.922 0.428 303 2HG2 THR 40 HG22 THR 40 -4.436 8.092 2.179 304 3HG2 THR 40 HG21 THR 40 -2.965 8.210 1.219 305 NH1 ARG 41 NH1 ARG 41 -1.327 -2.417 -0.220 306 NH2 ARG 41 NH2 ARG 41 0.303 -3.394 1.050 307 H ARG 41 HN ARG 41 -2.376 4.196 1.392 308 HA ARG 41 HA ARG 41 -3.407 1.518 0.645 309 1HB ARG 41 HB2 ARG 41 -0.923 2.326 0.486 310 2HB ARG 41 HB1 ARG 41 -0.890 1.992 2.214 311 1HG ARG 41 HG2 ARG 41 -1.847 -0.309 1.661 312 2HG ARG 41 HG1 ARG 41 -1.522 0.056 -0.030 313 1HD ARG 41 HD2 ARG 41 0.885 0.689 0.933 314 2HD ARG 41 HD1 ARG 41 0.409 -0.429 2.211 315 HE ARG 41 HE ARG 41 1.287 -1.234 -0.354 316 1HH1 ARG 41 HH11 ARG 41 -1.654 -1.621 -0.729 317 2HH1 ARG 41 HH12 ARG 41 -1.890 -3.242 -0.165 318 1HH2 ARG 41 HH21 ARG 41 1.197 -3.329 1.492 319 2HH2 ARG 41 HH22 ARG 41 -0.233 -4.235 1.125 320 H GLU 42 HN GLU 42 -3.392 3.676 3.276 321 HA GLU 42 HA GLU 42 -3.570 1.658 5.377 322 1HB GLU 42 HB2 GLU 42 -3.670 4.610 5.196 323 2HB GLU 42 HB1 GLU 42 -4.603 3.904 6.512 324 1HG GLU 42 HG2 GLU 42 -1.753 3.045 5.976 325 2HG GLU 42 HG1 GLU 42 -2.115 4.443 6.987 326 H ASP 43 HN ASP 43 -5.519 1.934 2.971 327 HA ASP 43 HA ASP 43 -8.000 1.598 4.611 328 1HB ASP 43 HB2 ASP 43 -8.024 2.768 1.833 329 2HB ASP 43 HB1 ASP 43 -9.288 2.832 3.058 330 H VAL 44 HN VAL 44 -6.360 0.887 1.560 331 HA VAL 44 HA VAL 44 -8.183 -1.077 0.601 332 HB VAL 44 HB VAL 44 -5.180 -0.909 0.214 333 1HG1 VAL 44 HG12 VAL 44 -7.244 -2.771 -0.737 334 2HG1 VAL 44 HG11 VAL 44 -6.338 -2.023 -2.048 335 3HG1 VAL 44 HG13 VAL 44 -5.491 -2.923 -0.794 336 1HG2 VAL 44 HG22 VAL 44 -6.415 1.129 -0.479 337 2HG2 VAL 44 HG21 VAL 44 -5.796 0.259 -1.878 338 3HG2 VAL 44 HG23 VAL 44 -7.500 0.137 -1.449 339 H GLU 45 HN GLU 45 -5.303 -1.398 2.650 340 HA GLU 45 HA GLU 45 -5.601 -4.276 2.937 341 1HB GLU 45 HB2 GLU 45 -3.841 -2.161 4.066 342 2HB GLU 45 HB1 GLU 45 -4.027 -3.626 5.023 343 1HG GLU 45 HG2 GLU 45 -3.341 -5.004 3.118 344 2HG GLU 45 HG1 GLU 45 -3.266 -3.581 2.082 345 H LYS 46 HN LYS 46 -6.327 -1.476 4.985 346 HA LYS 46 HA LYS 46 -7.357 -2.999 7.193 347 1HB LYS 46 HB2 LYS 46 -6.679 -0.457 6.989 348 2HB LYS 46 HB1 LYS 46 -8.375 -0.253 6.566 349 1HG LYS 46 HG2 LYS 46 -9.034 -1.410 8.654 350 2HG LYS 46 HG1 LYS 46 -7.338 -1.613 9.078 351 1HD LYS 46 HD2 LYS 46 -7.035 0.656 9.517 352 2HD LYS 46 HD1 LYS 46 -8.337 1.146 8.441 353 1HE LYS 46 HE2 LYS 46 -8.992 1.441 10.808 354 2HE LYS 46 HE1 LYS 46 -9.999 0.230 10.025 355 1HZ LYS 46 HZ3 LYS 46 -8.289 -1.418 10.927 356 2HZ LYS 46 HZ2 LYS 46 -7.817 -0.159 11.965 357 3HZ LYS 46 HZ1 LYS 46 -9.409 -0.748 12.013 358 H HIS 47 HN HIS 47 -8.473 -2.885 4.141 359 HA HIS 47 HA HIS 47 -11.356 -2.938 4.905 360 1HB HIS 47 HB2 HIS 47 -11.268 -1.540 3.079 361 2HB HIS 47 HB1 HIS 47 -9.858 -2.347 2.398 362 HD1 HIS 47 HD1 HIS 47 -13.491 -2.564 2.436 363 HD2 HIS 47 HD2 HIS 47 -10.402 -4.664 0.852 364 HE1 HIS 47 HE1 HIS 47 -14.512 -4.047 0.810 365 H LEU 48 HN LEU 48 -8.734 -4.920 3.861 366 HA LEU 48 HA LEU 48 -10.300 -7.088 2.772 367 1HB LEU 48 HB2 LEU 48 -7.476 -6.723 3.679 368 2HB LEU 48 HB1 LEU 48 -8.078 -8.368 3.510 369 HG LEU 48 HG LEU 48 -8.626 -6.426 1.289 370 1HD1 LEU 48 HD13 LEU 48 -5.955 -7.658 1.978 371 2HD1 LEU 48 HD12 LEU 48 -6.381 -7.292 0.309 372 3HD1 LEU 48 HD11 LEU 48 -6.304 -5.999 1.503 373 1HD2 LEU 48 HD21 LEU 48 -9.518 -8.785 1.358 374 2HD2 LEU 48 HD23 LEU 48 -8.508 -8.459 -0.046 375 3HD2 LEU 48 HD22 LEU 48 -7.856 -9.364 1.317 376 H ALA 49 HN ALA 49 -8.196 -7.804 5.450 377 HA ALA 49 HA ALA 49 -10.158 -8.081 7.502 378 1HB ALA 49 HB3 ALA 49 -9.815 -10.406 5.643 379 2HB ALA 49 HB2 ALA 49 -10.104 -10.718 7.351 380 3HB ALA 49 HB1 ALA 49 -11.279 -9.802 6.413 381 H LYS 50 HN LYS 50 -7.088 -8.498 6.201 382 HA LYS 50 HA LYS 50 -5.962 -8.918 8.891 383 1HB LYS 50 HB2 LYS 50 -6.370 -11.206 7.822 384 2HB LYS 50 HB1 LYS 50 -5.125 -10.769 6.657 385 1HG LYS 50 HG2 LYS 50 -3.737 -10.161 8.826 386 2HG LYS 50 HG1 LYS 50 -4.866 -11.260 9.610 387 1HD LYS 50 HD2 LYS 50 -3.265 -12.795 8.946 388 2HD LYS 50 HD1 LYS 50 -4.260 -12.787 7.494 389 1HE LYS 50 HE2 LYS 50 -1.894 -12.514 6.888 390 2HE LYS 50 HE1 LYS 50 -2.783 -11.043 6.512 391 1HZ LYS 50 HZ3 LYS 50 -1.345 -11.410 9.069 392 2HZ LYS 50 HZ2 LYS 50 -0.596 -10.765 7.689 393 3HZ LYS 50 HZ1 LYS 50 -1.924 -9.966 8.386 394 H ALA 51 HN ALA 51 -5.033 -6.877 8.674 395 HA ALA 51 HA ALA 51 -3.702 -5.763 6.499 396 1HB ALA 51 HB3 ALA 51 -4.035 -4.991 9.056 397 2HB ALA 51 HB2 ALA 51 -2.340 -5.460 9.123 398 3HB ALA 51 HB1 ALA 51 -2.867 -4.226 7.984 Raw file had 398 H/Q atoms Start of MODEL 39 1 OH TYR 1 OH TYR 1 29.839 9.813 10.839 2 1H TYR 1 HT3 TYR 1 26.161 7.372 8.058 3 2H TYR 1 HT2 TYR 1 26.561 6.403 9.393 4 3H TYR 1 HT1 TYR 1 25.883 5.697 8.005 5 HA TYR 1 HA TYR 1 24.152 5.813 9.572 6 1HB TYR 1 HB2 TYR 1 23.877 8.604 10.051 7 2HB TYR 1 HB1 TYR 1 24.238 7.339 11.224 8 HD1 TYR 1 HD1 TYR 1 25.972 9.303 8.540 9 HD2 TYR 1 HD2 TYR 1 26.274 7.482 12.373 10 HE1 TYR 1 HE1 TYR 1 28.252 10.174 8.776 11 HE2 TYR 1 HE2 TYR 1 28.554 8.353 12.608 12 HH TYR 1 HH TYR 1 30.386 9.399 10.167 13 H ALA 2 HN ALA 2 25.026 7.038 6.716 14 HA ALA 2 HA ALA 2 22.209 7.513 5.939 15 1HB ALA 2 HB3 ALA 2 23.673 9.697 6.505 16 2HB ALA 2 HB2 ALA 2 24.163 9.460 4.830 17 3HB ALA 2 HB1 ALA 2 22.462 9.680 5.226 18 H SER 3 HN SER 3 21.824 7.211 3.701 19 HA SER 3 HA SER 3 24.086 6.418 1.984 20 1HB SER 3 HB2 SER 3 22.769 4.441 3.455 21 2HB SER 3 HB1 SER 3 22.042 4.347 1.839 22 HG SER 3 HG1 SER 3 24.791 4.326 2.537 23 H LEU 4 HN LEU 4 22.623 5.160 -0.010 24 HA LEU 4 HA LEU 4 21.670 7.212 -1.604 25 1HB LEU 4 HB2 LEU 4 20.091 4.702 -1.804 26 2HB LEU 4 HB1 LEU 4 20.943 5.593 -3.059 27 HG LEU 4 HG LEU 4 22.189 3.770 -0.971 28 1HD1 LEU 4 HD13 LEU 4 21.065 2.721 -2.969 29 2HD1 LEU 4 HD12 LEU 4 22.172 3.619 -4.001 30 3HD1 LEU 4 HD11 LEU 4 22.795 2.405 -2.886 31 1HD2 LEU 4 HD22 LEU 4 23.311 5.930 -2.661 32 2HD2 LEU 4 HD21 LEU 4 23.975 5.191 -1.208 33 3HD2 LEU 4 HD23 LEU 4 24.169 4.398 -2.767 34 H GLU 5 HN GLU 5 19.788 5.300 0.706 35 HA GLU 5 HA GLU 5 17.429 7.029 0.230 36 1HB GLU 5 HB2 GLU 5 17.616 4.774 2.225 37 2HB GLU 5 HB1 GLU 5 16.176 5.425 1.448 38 1HG GLU 5 HG2 GLU 5 17.699 4.691 -0.727 39 2HG GLU 5 HG1 GLU 5 18.116 3.440 0.441 40 H GLU 6 HN GLU 6 18.497 8.939 1.116 41 HA GLU 6 HA GLU 6 19.520 9.176 3.736 42 1HB GLU 6 HB2 GLU 6 17.957 11.194 2.107 43 2HB GLU 6 HB1 GLU 6 18.874 11.581 3.559 44 1HG GLU 6 HG2 GLU 6 20.776 11.697 2.345 45 2HG GLU 6 HG1 GLU 6 20.547 10.036 1.804 46 H GLN 7 HN GLN 7 16.221 10.035 2.695 47 HA GLN 7 HA GLN 7 15.292 10.047 5.472 48 1HB GLN 7 HB2 GLN 7 14.113 10.653 2.802 49 2HB GLN 7 HB1 GLN 7 13.006 10.227 4.101 50 1HG GLN 7 HG2 GLN 7 13.920 11.997 5.520 51 2HG GLN 7 HG1 GLN 7 15.147 12.372 4.312 52 1HE2 GLN 7 HE22 GLN 7 11.633 13.062 2.499 53 2HE2 GLN 7 HE21 GLN 7 12.228 11.501 2.800 54 H ASN 8 HN ASN 8 13.005 8.866 5.708 55 HA ASN 8 HA ASN 8 13.611 6.038 5.670 56 1HB ASN 8 HB2 ASN 8 10.788 6.807 6.033 57 2HB ASN 8 HB1 ASN 8 11.839 5.861 7.084 58 1HD2 ASN 8 HD22 ASN 8 11.255 9.767 7.861 59 2HD2 ASN 8 HD21 ASN 8 10.383 8.930 6.670 60 H ASN 9 HN ASN 9 11.056 4.985 5.011 61 HA ASN 9 HA ASN 9 11.329 4.281 2.333 62 1HB ASN 9 HB2 ASN 9 8.593 4.693 3.527 63 2HB ASN 9 HB1 ASN 9 9.135 3.421 2.435 64 1HD2 ASN 9 HD22 ASN 9 8.997 2.032 5.912 65 2HD2 ASN 9 HD21 ASN 9 7.861 2.748 4.872 66 H ASP 10 HN ASP 10 10.659 5.092 0.375 67 HA ASP 10 HA ASP 10 10.526 7.887 0.008 68 1HB ASP 10 HB2 ASP 10 9.406 5.725 -1.786 69 2HB ASP 10 HB1 ASP 10 9.749 7.382 -2.275 70 H ALA 11 HN ALA 11 7.814 5.924 -0.982 71 HA ALA 11 HA ALA 11 5.919 7.160 0.827 72 1HB ALA 11 HB2 ALA 11 6.273 8.254 -1.944 73 2HB ALA 11 HB1 ALA 11 4.667 8.236 -1.222 74 3HB ALA 11 HB3 ALA 11 5.974 9.118 -0.439 75 H LEU 12 HN LEU 12 5.150 6.570 -2.526 76 HA LEU 12 HA LEU 12 3.217 4.530 -1.821 77 1HB LEU 12 HB2 LEU 12 4.286 4.999 -4.602 78 2HB LEU 12 HB1 LEU 12 2.674 4.476 -4.124 79 HG LEU 12 HG LEU 12 3.892 7.219 -3.650 80 1HD1 LEU 12 HD11 LEU 12 3.005 6.570 -5.973 81 2HD1 LEU 12 HD13 LEU 12 1.415 6.467 -5.222 82 3HD1 LEU 12 HD12 LEU 12 2.283 7.999 -5.239 83 1HD2 LEU 12 HD23 LEU 12 1.409 5.861 -2.622 84 2HD2 LEU 12 HD22 LEU 12 2.534 6.909 -1.762 85 3HD2 LEU 12 HD21 LEU 12 1.392 7.598 -2.911 86 H SER 13 HN SER 13 3.297 2.409 -3.211 87 HA SER 13 HA SER 13 6.036 1.257 -2.996 88 1HB SER 13 HB2 SER 13 4.027 0.593 -1.312 89 2HB SER 13 HB1 SER 13 3.758 -0.590 -2.607 90 HG SER 13 HG1 SER 13 6.327 0.000 -1.576 91 HA PRO 14 HA PRO 14 5.262 0.282 -7.324 92 1HB PRO 14 HB2 PRO 14 7.115 -1.897 -7.367 93 2HB PRO 14 HB1 PRO 14 7.354 -0.265 -7.992 94 1HG PRO 14 HG2 PRO 14 8.497 -1.454 -5.589 95 2HG PRO 14 HG1 PRO 14 8.827 0.137 -6.277 96 1HD PRO 14 HD1 PRO 14 7.319 -0.446 -3.910 97 2HD PRO 14 HD2 PRO 14 7.551 1.137 -4.679 98 H ALA 15 HN ALA 15 5.209 -2.032 -4.733 99 HA ALA 15 HA ALA 15 3.804 -4.055 -6.366 100 1HB ALA 15 HB1 ALA 15 4.583 -4.023 -3.438 101 2HB ALA 15 HB3 ALA 15 3.834 -5.388 -4.262 102 3HB ALA 15 HB2 ALA 15 5.441 -4.847 -4.736 103 H ILE 16 HN ILE 16 2.679 -1.333 -5.603 104 HA ILE 16 HA ILE 16 0.349 -2.156 -3.963 105 HB ILE 16 HB ILE 16 1.620 0.055 -3.642 106 1HG1 ILE 16 HG12 ILE 16 -1.381 0.040 -4.112 107 2HG1 ILE 16 HG11 ILE 16 -0.561 -0.366 -2.608 108 1HG2 ILE 16 HG22 ILE 16 1.572 0.460 -6.197 109 2HG2 ILE 16 HG21 ILE 16 -0.098 0.964 -5.954 110 3HG2 ILE 16 HG23 ILE 16 1.209 1.833 -5.157 111 1HD1 ILE 16 HD1 ILE 16 0.510 2.033 -2.888 112 2HD1 ILE 16 HD3 ILE 16 -0.891 2.320 -3.916 113 3HD1 ILE 16 HD2 ILE 16 -1.115 1.873 -2.228 114 NH1 ARG 17 NH2 ARG 17 2.842 2.165 -8.001 115 NH2 ARG 17 NH1 ARG 17 2.580 3.573 -9.781 116 H ARG 17 HN ARG 17 1.141 -1.007 -7.200 117 HA ARG 17 HA ARG 17 -1.582 -0.851 -8.131 118 1HB ARG 17 HB2 ARG 17 1.121 -0.867 -9.393 119 2HB ARG 17 HB1 ARG 17 -0.264 -1.211 -10.423 120 1HG ARG 17 HG2 ARG 17 -1.302 0.883 -9.887 121 2HG ARG 17 HG1 ARG 17 -0.181 1.177 -8.563 122 1HD ARG 17 HD2 ARG 17 0.651 0.962 -11.476 123 2HD ARG 17 HD1 ARG 17 0.379 2.487 -10.636 124 HE ARG 17 HE ARG 17 2.622 0.617 -10.132 125 1HH1 ARG 17 HH21 ARG 17 2.764 1.244 -7.619 126 2HH1 ARG 17 HH22 ARG 17 3.184 2.914 -7.434 127 1HH2 ARG 17 HH11 ARG 17 2.306 3.707 -10.733 128 2HH2 ARG 17 HH12 ARG 17 2.918 4.346 -9.244 129 NH1 ARG 18 NH1 ARG 18 2.909 -8.588 -11.484 130 NH2 ARG 18 NH2 ARG 18 3.231 -8.929 -9.248 131 H ARG 18 HN ARG 18 0.806 -3.416 -8.006 132 HA ARG 18 HA ARG 18 -0.887 -5.246 -9.569 133 1HB ARG 18 HB2 ARG 18 1.585 -5.962 -7.989 134 2HB ARG 18 HB1 ARG 18 0.906 -6.807 -9.376 135 1HG ARG 18 HG2 ARG 18 1.263 -4.280 -10.396 136 2HG ARG 18 HG1 ARG 18 2.632 -4.412 -9.297 137 1HD ARG 18 HD2 ARG 18 1.901 -6.384 -11.492 138 2HD ARG 18 HD1 ARG 18 3.274 -5.278 -11.502 139 HE ARG 18 HE ARG 18 4.154 -6.581 -9.529 140 1HH1 ARG 18 HH11 ARG 18 2.886 -7.957 -12.259 141 2HH1 ARG 18 HH12 ARG 18 2.716 -9.559 -11.624 142 1HH2 ARG 18 HH21 ARG 18 3.450 -8.554 -8.348 143 2HH2 ARG 18 HH22 ARG 18 3.044 -9.906 -9.351 144 H LEU 19 HN LEU 19 -1.426 -4.059 -6.716 145 HA LEU 19 HA LEU 19 -1.874 -6.617 -5.268 146 1HB LEU 19 HB2 LEU 19 -0.848 -4.552 -4.159 147 2HB LEU 19 HB1 LEU 19 -2.450 -3.829 -4.256 148 HG LEU 19 HG LEU 19 -3.109 -6.232 -3.195 149 1HD1 LEU 19 HD11 LEU 19 -0.688 -6.902 -3.149 150 2HD1 LEU 19 HD13 LEU 19 -0.377 -5.567 -2.044 151 3HD1 LEU 19 HD12 LEU 19 -1.426 -6.893 -1.551 152 1HD2 LEU 19 HD22 LEU 19 -2.082 -3.800 -1.693 153 2HD2 LEU 19 HD21 LEU 19 -3.728 -4.044 -2.269 154 3HD2 LEU 19 HD23 LEU 19 -3.083 -5.065 -0.987 155 H LEU 20 HN LEU 20 -3.631 -3.825 -6.534 156 HA LEU 20 HA LEU 20 -6.227 -4.863 -5.698 157 1HB LEU 20 HB2 LEU 20 -5.457 -2.642 -7.607 158 2HB LEU 20 HB1 LEU 20 -7.111 -2.998 -7.121 159 HG LEU 20 HG LEU 20 -5.106 -2.687 -4.934 160 1HD1 LEU 20 HD13 LEU 20 -6.153 -0.400 -6.635 161 2HD1 LEU 20 HD12 LEU 20 -5.465 -0.182 -5.029 162 3HD1 LEU 20 HD11 LEU 20 -4.467 -0.812 -6.337 163 1HD2 LEU 20 HD21 LEU 20 -7.601 -3.181 -4.680 164 2HD2 LEU 20 HD23 LEU 20 -7.013 -1.793 -3.768 165 3HD2 LEU 20 HD22 LEU 20 -7.896 -1.549 -5.272 166 H ALA 21 HN ALA 21 -4.316 -4.843 -8.651 167 HA ALA 21 HA ALA 21 -6.405 -5.991 -10.305 168 1HB ALA 21 HB3 ALA 21 -4.431 -4.682 -11.170 169 2HB ALA 21 HB2 ALA 21 -3.415 -6.065 -10.776 170 3HB ALA 21 HB1 ALA 21 -4.683 -6.222 -11.986 171 H GLU 22 HN GLU 22 -4.587 -7.244 -7.822 172 HA GLU 22 HA GLU 22 -4.404 -9.969 -8.975 173 1HB GLU 22 HB2 GLU 22 -2.616 -8.807 -7.472 174 2HB GLU 22 HB1 GLU 22 -3.683 -9.250 -6.145 175 1HG GLU 22 HG2 GLU 22 -2.400 -11.178 -6.244 176 2HG GLU 22 HG1 GLU 22 -3.646 -11.614 -7.412 177 H HIS 23 HN HIS 23 -5.967 -8.267 -6.288 178 HA HIS 23 HA HIS 23 -7.677 -10.656 -5.801 179 1HB HIS 23 HB2 HIS 23 -7.679 -8.124 -4.165 180 2HB HIS 23 HB1 HIS 23 -8.147 -9.749 -3.669 181 HD1 HIS 23 HD1 HIS 23 -5.836 -11.360 -4.245 182 HD2 HIS 23 HD2 HIS 23 -5.295 -7.541 -2.987 183 HE1 HIS 23 HE1 HIS 23 -3.578 -11.310 -3.359 184 H ASN 24 HN ASN 24 -7.707 -7.690 -7.405 185 HA ASN 24 HA ASN 24 -9.436 -6.403 -8.349 186 1HB ASN 24 HB2 ASN 24 -10.034 -9.210 -8.706 187 2HB ASN 24 HB1 ASN 24 -11.526 -8.282 -8.569 188 1HD2 ASN 24 HD22 ASN 24 -9.839 -8.237 -12.080 189 2HD2 ASN 24 HD21 ASN 24 -9.850 -9.503 -10.951 190 H LEU 25 HN LEU 25 -9.933 -5.030 -6.658 191 HA LEU 25 HA LEU 25 -12.303 -5.817 -5.000 192 1HB LEU 25 HB2 LEU 25 -9.982 -4.034 -4.218 193 2HB LEU 25 HB1 LEU 25 -11.396 -4.352 -3.221 194 HG LEU 25 HG LEU 25 -9.869 -6.700 -4.290 195 1HD1 LEU 25 HD13 LEU 25 -9.010 -4.983 -1.936 196 2HD1 LEU 25 HD12 LEU 25 -8.360 -6.579 -2.303 197 3HD1 LEU 25 HD11 LEU 25 -8.096 -5.242 -3.418 198 1HD2 LEU 25 HD21 LEU 25 -12.065 -6.583 -2.801 199 2HD2 LEU 25 HD23 LEU 25 -10.835 -7.802 -2.476 200 3HD2 LEU 25 HD22 LEU 25 -10.907 -6.339 -1.496 201 H ASP 26 HN ASP 26 -13.964 -4.368 -4.895 202 HA ASP 26 HA ASP 26 -14.025 -2.256 -6.890 203 1HB ASP 26 HB2 ASP 26 -16.098 -3.343 -6.510 204 2HB ASP 26 HB1 ASP 26 -15.954 -3.179 -4.762 205 H ALA 27 HN ALA 27 -12.271 -0.923 -6.168 206 HA ALA 27 HA ALA 27 -11.915 0.240 -3.657 207 1HB ALA 27 HB3 ALA 27 -10.617 0.552 -5.927 208 2HB ALA 27 HB2 ALA 27 -11.651 1.967 -6.093 209 3HB ALA 27 HB1 ALA 27 -10.572 1.824 -4.709 210 H SER 28 HN SER 28 -14.404 0.865 -5.995 211 HA SER 28 HA SER 28 -15.317 3.411 -5.293 212 1HB SER 28 HB2 SER 28 -16.295 1.496 -6.921 213 2HB SER 28 HB1 SER 28 -17.432 1.332 -5.569 214 HG SER 28 HG1 SER 28 -18.139 2.995 -6.910 215 H ALA 29 HN ALA 29 -15.639 0.406 -3.526 216 HA ALA 29 HA ALA 29 -17.503 1.470 -1.563 217 1HB ALA 29 HB1 ALA 29 -16.662 -1.055 -2.265 218 2HB ALA 29 HB3 ALA 29 -15.845 -0.805 -0.726 219 3HB ALA 29 HB2 ALA 29 -17.598 -0.671 -0.823 220 H ILE 30 HN ILE 30 -14.024 1.215 -1.853 221 HA ILE 30 HA ILE 30 -13.555 2.031 0.920 222 HB ILE 30 HB ILE 30 -11.666 1.817 -1.438 223 1HG1 ILE 30 HG12 ILE 30 -12.809 -0.319 -0.622 224 2HG1 ILE 30 HG11 ILE 30 -11.055 -0.342 -0.613 225 1HG2 ILE 30 HG23 ILE 30 -11.314 2.766 1.334 226 2HG2 ILE 30 HG22 ILE 30 -10.133 1.564 0.823 227 3HG2 ILE 30 HG21 ILE 30 -10.321 3.057 -0.090 228 1HD1 ILE 30 HD3 ILE 30 -12.087 0.645 1.942 229 2HD1 ILE 30 HD2 ILE 30 -12.735 -0.935 1.555 230 3HD1 ILE 30 HD1 ILE 30 -10.997 -0.690 1.624 231 H LYS 31 HN LYS 31 -13.884 4.065 1.544 232 HA LYS 31 HA LYS 31 -13.900 6.252 -0.406 233 1HB LYS 31 HB2 LYS 31 -14.286 6.186 2.595 234 2HB LYS 31 HB1 LYS 31 -14.413 7.650 1.625 235 1HG LYS 31 HG2 LYS 31 -16.198 6.598 0.271 236 2HG LYS 31 HG1 LYS 31 -16.070 5.134 1.240 237 1HD LYS 31 HD2 LYS 31 -16.355 7.435 2.970 238 2HD LYS 31 HD1 LYS 31 -17.658 7.413 1.788 239 1HE LYS 31 HE2 LYS 31 -18.302 6.101 3.761 240 2HE LYS 31 HE1 LYS 31 -18.120 5.037 2.373 241 1HZ LYS 31 HZ3 LYS 31 -15.798 4.637 3.175 242 2HZ LYS 31 HZ2 LYS 31 -16.227 5.436 4.611 243 3HZ LYS 31 HZ1 LYS 31 -17.029 4.008 4.162 244 H GLY 32 HN GLY 32 -11.888 6.743 -1.137 245 1HA GLY 32 HA2 GLY 32 -9.451 6.562 0.237 246 2HA GLY 32 HA1 GLY 32 -9.749 7.713 -1.062 247 H THR 33 HN THR 33 -8.343 7.842 1.647 248 HA THR 33 HA THR 33 -9.545 10.450 2.434 249 HB THR 33 HB THR 33 -9.161 9.764 4.887 250 HG1 THR 33 HG1 THR 33 -8.844 7.548 5.145 251 1HG2 THR 33 HG23 THR 33 -11.382 9.281 3.287 252 2HG2 THR 33 HG22 THR 33 -11.003 7.676 3.901 253 3HG2 THR 33 HG21 THR 33 -11.325 8.993 5.022 254 H GLY 34 HN GLY 34 -7.133 9.554 0.956 255 1HA GLY 34 HA2 GLY 34 -4.779 9.816 2.514 256 2HA GLY 34 HA1 GLY 34 -4.888 10.214 0.804 257 H VAL 35 HN VAL 35 -3.514 12.003 1.122 258 HA VAL 35 HA VAL 35 -3.633 14.075 2.937 259 HB VAL 35 HB VAL 35 -3.307 14.369 -0.060 260 1HG1 VAL 35 HG13 VAL 35 -2.720 16.182 2.290 261 2HG1 VAL 35 HG12 VAL 35 -1.881 16.361 0.752 262 3HG1 VAL 35 HG11 VAL 35 -3.630 16.557 0.830 263 1HG2 VAL 35 HG21 VAL 35 -1.791 12.851 1.641 264 2HG2 VAL 35 HG23 VAL 35 -1.154 13.636 0.201 265 3HG2 VAL 35 HG22 VAL 35 -0.980 14.409 1.774 266 H GLY 36 HN GLY 36 -6.052 13.233 0.638 267 1HA GLY 36 HA2 GLY 36 -8.210 14.510 1.652 268 2HA GLY 36 HA1 GLY 36 -7.406 15.846 0.835 269 H GLY 37 HN GLY 37 -7.421 12.511 -0.284 270 1HA GLY 37 HA2 GLY 37 -9.445 12.050 -1.915 271 2HA GLY 37 HA1 GLY 37 -8.781 13.438 -2.763 272 NH1 ARG 38 NH2 ARG 38 -1.395 10.766 -5.318 273 NH2 ARG 38 NH1 ARG 38 0.214 10.792 -3.695 274 H ARG 38 HN ARG 38 -7.029 10.842 -1.130 275 HA ARG 38 HA ARG 38 -6.148 9.782 -3.761 276 1HB ARG 38 HB2 ARG 38 -4.388 11.024 -1.665 277 2HB ARG 38 HB1 ARG 38 -3.758 9.744 -2.696 278 1HG ARG 38 HG2 ARG 38 -4.293 11.020 -4.699 279 2HG ARG 38 HG1 ARG 38 -5.113 12.250 -3.745 280 1HD ARG 38 HD2 ARG 38 -2.690 12.771 -4.461 281 2HD ARG 38 HD1 ARG 38 -3.068 12.989 -2.753 282 HE ARG 38 HE ARG 38 -1.908 10.870 -2.298 283 1HH1 ARG 38 HH21 ARG 38 -2.353 10.888 -5.574 284 2HH1 ARG 38 HH22 ARG 38 -0.720 10.511 -6.010 285 1HH2 ARG 38 HH11 ARG 38 0.461 10.933 -2.737 286 2HH2 ARG 38 HH12 ARG 38 0.916 10.538 -4.360 287 H LEU 39 HN LEU 39 -6.536 7.666 -3.671 288 HA LEU 39 HA LEU 39 -7.115 6.179 -1.347 289 1HB LEU 39 HB2 LEU 39 -7.639 5.430 -3.656 290 2HB LEU 39 HB1 LEU 39 -5.927 5.160 -3.946 291 HG LEU 39 HG LEU 39 -5.886 3.485 -2.104 292 1HD1 LEU 39 HD12 LEU 39 -8.712 4.447 -1.822 293 2HD1 LEU 39 HD11 LEU 39 -8.379 2.751 -1.489 294 3HD1 LEU 39 HD13 LEU 39 -7.555 4.007 -0.571 295 1HD2 LEU 39 HD21 LEU 39 -6.378 2.789 -4.446 296 2HD2 LEU 39 HD23 LEU 39 -7.182 1.755 -3.270 297 3HD2 LEU 39 HD22 LEU 39 -8.098 2.991 -4.124 298 H THR 40 HN THR 40 -5.885 4.657 -0.145 299 HA THR 40 HA THR 40 -2.924 4.835 -0.438 300 HB THR 40 HB THR 40 -2.584 5.454 1.855 301 HG1 THR 40 HG1 THR 40 -4.012 4.038 2.789 302 1HG2 THR 40 HG21 THR 40 -3.694 7.326 0.478 303 2HG2 THR 40 HG23 THR 40 -5.218 6.820 1.201 304 3HG2 THR 40 HG22 THR 40 -3.923 7.439 2.220 305 NH1 ARG 41 NH2 ARG 41 -1.012 -3.518 2.297 306 NH2 ARG 41 NH1 ARG 41 -2.370 -3.565 4.135 307 H ARG 41 HN ARG 41 -2.221 3.366 1.781 308 HA ARG 41 HA ARG 41 -3.244 0.691 1.000 309 1HB ARG 41 HB2 ARG 41 -0.801 1.049 1.052 310 2HB ARG 41 HB1 ARG 41 -0.903 1.466 2.758 311 1HG ARG 41 HG2 ARG 41 -2.267 -1.047 2.244 312 2HG ARG 41 HG1 ARG 41 -0.609 -1.122 1.659 313 1HD ARG 41 HD2 ARG 41 0.161 -0.245 3.897 314 2HD ARG 41 HD1 ARG 41 -1.504 -0.359 4.465 315 HE ARG 41 HE ARG 41 0.126 -2.495 4.706 316 1HH1 ARG 41 HH21 ARG 41 -0.204 -3.147 1.838 317 2HH1 ARG 41 HH22 ARG 41 -1.578 -4.201 1.838 318 1HH2 ARG 41 HH11 ARG 41 -2.580 -3.229 5.053 319 2HH2 ARG 41 HH12 ARG 41 -2.959 -4.249 3.705 320 H GLU 42 HN GLU 42 -3.049 2.851 3.753 321 HA GLU 42 HA GLU 42 -3.993 0.934 5.702 322 1HB GLU 42 HB2 GLU 42 -4.159 3.958 5.773 323 2HB GLU 42 HB1 GLU 42 -4.308 2.877 7.154 324 1HG GLU 42 HG2 GLU 42 -1.854 3.051 5.371 325 2HG GLU 42 HG1 GLU 42 -2.008 3.851 6.932 326 H ASP 43 HN ASP 43 -5.513 2.323 3.102 327 HA ASP 43 HA ASP 43 -8.171 2.473 4.419 328 1HB ASP 43 HB2 ASP 43 -7.128 3.298 1.713 329 2HB ASP 43 HB1 ASP 43 -8.858 3.215 2.042 330 H VAL 44 HN VAL 44 -6.300 0.479 2.283 331 HA VAL 44 HA VAL 44 -8.677 -1.149 1.566 332 HB VAL 44 HB VAL 44 -5.830 -1.706 0.737 333 1HG1 VAL 44 HG12 VAL 44 -8.060 -3.160 0.347 334 2HG1 VAL 44 HG11 VAL 44 -8.235 -2.043 -1.003 335 3HG1 VAL 44 HG13 VAL 44 -6.796 -3.051 -0.876 336 1HG2 VAL 44 HG23 VAL 44 -7.807 0.267 -0.455 337 2HG2 VAL 44 HG22 VAL 44 -6.214 0.637 0.198 338 3HG2 VAL 44 HG21 VAL 44 -6.362 -0.299 -1.287 339 H GLU 45 HN GLU 45 -6.026 -1.113 3.750 340 HA GLU 45 HA GLU 45 -5.620 -3.871 4.236 341 1HB GLU 45 HB2 GLU 45 -4.211 -2.128 5.234 342 2HB GLU 45 HB1 GLU 45 -5.567 -1.575 6.211 343 1HG GLU 45 HG2 GLU 45 -5.257 -3.229 7.733 344 2HG GLU 45 HG1 GLU 45 -5.123 -4.456 6.475 345 H LYS 46 HN LYS 46 -7.812 -1.660 5.969 346 HA LYS 46 HA LYS 46 -9.123 -3.873 7.345 347 1HB LYS 46 HB2 LYS 46 -9.891 -0.952 7.103 348 2HB LYS 46 HB1 LYS 46 -10.650 -2.108 8.190 349 1HG LYS 46 HG2 LYS 46 -7.856 -2.355 8.604 350 2HG LYS 46 HG1 LYS 46 -8.194 -0.629 8.557 351 1HD LYS 46 HD2 LYS 46 -10.074 -1.021 10.190 352 2HD LYS 46 HD1 LYS 46 -9.547 -2.695 10.321 353 1HE LYS 46 HE2 LYS 46 -8.568 -1.356 12.139 354 2HE LYS 46 HE1 LYS 46 -7.304 -1.920 11.054 355 1HZ LYS 46 HZ1 LYS 46 -8.522 0.677 10.497 356 2HZ LYS 46 HZ3 LYS 46 -7.456 0.568 11.815 357 3HZ LYS 46 HZ2 LYS 46 -6.926 0.151 10.256 358 H HIS 47 HN HIS 47 -9.215 -4.378 4.651 359 HA HIS 47 HA HIS 47 -12.125 -4.459 4.211 360 1HB HIS 47 HB2 HIS 47 -11.793 -2.402 3.114 361 2HB HIS 47 HB1 HIS 47 -10.236 -2.899 2.460 362 HD1 HIS 47 HD1 HIS 47 -13.710 -2.897 1.634 363 HD2 HIS 47 HD2 HIS 47 -10.449 -4.960 0.384 364 HE1 HIS 47 HE1 HIS 47 -14.380 -3.908 -0.469 365 H LEU 48 HN LEU 48 -8.882 -5.260 3.133 366 HA LEU 48 HA LEU 48 -9.437 -7.125 1.110 367 1HB LEU 48 HB2 LEU 48 -7.256 -6.855 3.142 368 2HB LEU 48 HB1 LEU 48 -7.325 -8.322 2.172 369 HG LEU 48 HG LEU 48 -7.618 -5.696 0.758 370 1HD1 LEU 48 HD13 LEU 48 -5.120 -6.740 2.077 371 2HD1 LEU 48 HD12 LEU 48 -5.001 -5.868 0.552 372 3HD1 LEU 48 HD11 LEU 48 -5.700 -5.081 1.963 373 1HD2 LEU 48 HD23 LEU 48 -7.814 -7.883 -0.417 374 2HD2 LEU 48 HD22 LEU 48 -6.436 -6.955 -0.999 375 3HD2 LEU 48 HD21 LEU 48 -6.187 -8.297 0.112 376 H ALA 49 HN ALA 49 -9.344 -7.639 4.613 377 HA ALA 49 HA ALA 49 -9.730 -10.397 4.746 378 1HB ALA 49 HB1 ALA 49 -10.853 -8.171 6.447 379 2HB ALA 49 HB3 ALA 49 -11.122 -9.866 6.838 380 3HB ALA 49 HB2 ALA 49 -9.483 -9.222 6.798 381 H LYS 50 HN LYS 50 -12.551 -8.409 5.441 382 HA LYS 50 HA LYS 50 -14.089 -9.694 3.272 383 1HB LYS 50 HB2 LYS 50 -14.019 -10.991 5.665 384 2HB LYS 50 HB1 LYS 50 -15.403 -9.931 5.909 385 1HG LYS 50 HG2 LYS 50 -16.284 -10.726 3.665 386 2HG LYS 50 HG1 LYS 50 -14.998 -11.928 3.662 387 1HD LYS 50 HD2 LYS 50 -16.551 -13.215 4.746 388 2HD LYS 50 HD1 LYS 50 -16.021 -12.309 6.161 389 1HE LYS 50 HE2 LYS 50 -18.397 -11.685 4.379 390 2HE LYS 50 HE1 LYS 50 -18.443 -12.189 6.063 391 1HZ LYS 50 HZ2 LYS 50 -17.124 -10.120 6.542 392 2HZ LYS 50 HZ1 LYS 50 -17.481 -9.622 4.958 393 3HZ LYS 50 HZ3 LYS 50 -18.738 -9.884 6.069 394 H ALA 51 HN ALA 51 -15.737 -8.425 2.576 395 HA ALA 51 HA ALA 51 -15.958 -5.743 3.724 396 1HB ALA 51 HB3 ALA 51 -16.152 -6.575 1.205 397 2HB ALA 51 HB2 ALA 51 -17.853 -6.728 1.634 398 3HB ALA 51 HB1 ALA 51 -17.048 -5.167 1.765 Raw file had 398 H/Q atoms Start of MODEL 40 1 OH TYR 1 OH TYR 1 37.601 1.584 -7.968 2 1H TYR 1 HT1 TYR 1 29.935 2.240 -8.710 3 2H TYR 1 HT3 TYR 1 30.745 3.506 -7.919 4 3H TYR 1 HT2 TYR 1 31.561 2.568 -9.076 5 HA TYR 1 HA TYR 1 31.792 0.773 -7.700 6 1HB TYR 1 HB2 TYR 1 31.993 3.359 -6.227 7 2HB TYR 1 HB1 TYR 1 32.095 1.877 -5.279 8 HD1 TYR 1 HD1 TYR 1 33.458 3.348 -8.446 9 HD2 TYR 1 HD2 TYR 1 34.185 0.829 -5.095 10 HE1 TYR 1 HE1 TYR 1 35.777 3.038 -9.180 11 HE2 TYR 1 HE2 TYR 1 36.503 0.521 -5.829 12 HH TYR 1 HH TYR 1 38.001 0.911 -7.412 13 H ALA 2 HN ALA 2 31.193 -0.063 -5.352 14 HA ALA 2 HA ALA 2 28.320 0.383 -4.777 15 1HB ALA 2 HB3 ALA 2 29.494 -2.319 -5.484 16 2HB ALA 2 HB2 ALA 2 27.881 -2.074 -4.821 17 3HB ALA 2 HB1 ALA 2 28.288 -1.430 -6.409 18 H SER 3 HN SER 3 27.851 0.170 -2.645 19 HA SER 3 HA SER 3 29.725 -1.302 -0.886 20 1HB SER 3 HB2 SER 3 29.190 1.670 -0.729 21 2HB SER 3 HB1 SER 3 29.745 0.744 0.679 22 HG SER 3 HG1 SER 3 31.471 1.554 -0.667 23 H LEU 4 HN LEU 4 27.952 0.910 0.851 24 HA LEU 4 HA LEU 4 26.398 -0.877 2.289 25 1HB LEU 4 HB2 LEU 4 25.318 1.829 1.509 26 2HB LEU 4 HB1 LEU 4 25.103 0.968 3.029 27 HG LEU 4 HG LEU 4 27.846 1.129 2.868 28 1HD1 LEU 4 HD12 LEU 4 27.415 2.649 0.823 29 2HD1 LEU 4 HD11 LEU 4 26.814 3.832 1.981 30 3HD1 LEU 4 HD13 LEU 4 28.485 3.282 2.071 31 1HD2 LEU 4 HD23 LEU 4 25.882 3.096 4.096 32 2HD2 LEU 4 HD22 LEU 4 26.502 1.632 4.854 33 3HD2 LEU 4 HD21 LEU 4 27.585 2.983 4.534 34 H GLU 5 HN GLU 5 25.090 -2.406 1.499 35 HA GLU 5 HA GLU 5 23.904 -2.589 -1.000 36 1HB GLU 5 HB2 GLU 5 23.052 -3.600 1.696 37 2HB GLU 5 HB1 GLU 5 22.029 -3.882 0.293 38 1HG GLU 5 HG2 GLU 5 23.691 -5.153 -0.814 39 2HG GLU 5 HG1 GLU 5 24.981 -4.514 0.202 40 H GLU 6 HN GLU 6 22.390 -1.478 -2.066 41 HA GLU 6 HA GLU 6 20.262 -0.085 -0.541 42 1HB GLU 6 HB2 GLU 6 22.255 1.472 -0.978 43 2HB GLU 6 HB1 GLU 6 21.813 1.374 -2.680 44 1HG GLU 6 HG2 GLU 6 20.656 3.293 -1.859 45 2HG GLU 6 HG1 GLU 6 19.433 2.026 -1.922 46 H GLN 7 HN GLN 7 18.470 -0.924 -1.408 47 HA GLN 7 HA GLN 7 17.873 -0.540 -4.219 48 1HB GLN 7 HB2 GLN 7 17.540 -3.019 -4.672 49 2HB GLN 7 HB1 GLN 7 19.215 -2.487 -4.580 50 1HG GLN 7 HG2 GLN 7 19.444 -3.316 -2.330 51 2HG GLN 7 HG1 GLN 7 17.710 -3.598 -2.194 52 1HE2 GLN 7 HE22 GLN 7 18.670 -6.948 -2.999 53 2HE2 GLN 7 HE21 GLN 7 18.304 -5.900 -1.715 54 H ASN 8 HN ASN 8 15.691 -0.767 -4.649 55 HA ASN 8 HA ASN 8 13.432 -0.562 -3.973 56 1HB ASN 8 HB2 ASN 8 12.500 -2.687 -3.279 57 2HB ASN 8 HB1 ASN 8 13.792 -3.007 -4.431 58 1HD2 ASN 8 HD22 ASN 8 15.707 -4.846 -2.132 59 2HD2 ASN 8 HD21 ASN 8 15.481 -4.338 -3.736 60 H ASN 9 HN ASN 9 12.115 -1.638 -1.736 61 HA ASN 9 HA ASN 9 13.473 -0.429 0.611 62 1HB ASN 9 HB2 ASN 9 11.442 0.899 1.156 63 2HB ASN 9 HB1 ASN 9 12.177 1.411 -0.362 64 1HD2 ASN 9 HD22 ASN 9 8.520 0.996 -0.966 65 2HD2 ASN 9 HD21 ASN 9 9.475 1.985 0.030 66 H ASP 10 HN ASP 10 12.528 -1.051 2.633 67 HA ASP 10 HA ASP 10 11.176 -3.680 2.454 68 1HB ASP 10 HB2 ASP 10 13.245 -3.220 3.905 69 2HB ASP 10 HB1 ASP 10 12.160 -2.331 4.971 70 H ALA 11 HN ALA 11 9.371 -1.936 1.685 71 HA ALA 11 HA ALA 11 7.329 -2.088 3.726 72 1HB ALA 11 HB2 ALA 11 8.611 -0.139 4.577 73 2HB ALA 11 HB1 ALA 11 8.360 0.678 3.038 74 3HB ALA 11 HB3 ALA 11 6.984 0.316 4.076 75 H LEU 12 HN LEU 12 6.494 0.657 2.296 76 HA LEU 12 HA LEU 12 4.483 -0.299 0.647 77 1HB LEU 12 HB2 LEU 12 6.182 2.184 0.343 78 2HB LEU 12 HB1 LEU 12 4.765 1.874 -0.654 79 HG LEU 12 HG LEU 12 4.418 1.558 2.290 80 1HD1 LEU 12 HD13 LEU 12 5.036 4.156 0.895 81 2HD1 LEU 12 HD12 LEU 12 3.915 4.138 2.253 82 3HD1 LEU 12 HD11 LEU 12 5.576 3.597 2.474 83 1HD2 LEU 12 HD23 LEU 12 2.664 1.293 0.402 84 2HD2 LEU 12 HD22 LEU 12 2.208 2.281 1.786 85 3HD2 LEU 12 HD21 LEU 12 2.714 3.050 0.285 86 H SER 13 HN SER 13 4.290 -0.560 -1.665 87 HA SER 13 HA SER 13 6.801 -0.902 -3.164 88 1HB SER 13 HB2 SER 13 6.839 -3.167 -3.019 89 2HB SER 13 HB1 SER 13 5.394 -3.116 -1.991 90 HG SER 13 HG1 SER 13 4.124 -3.280 -3.721 91 HA PRO 14 HA PRO 14 4.467 0.432 -6.639 92 1HB PRO 14 HB2 PRO 14 5.177 -1.617 -8.497 93 2HB PRO 14 HB1 PRO 14 5.890 -0.010 -8.342 94 1HG PRO 14 HG2 PRO 14 7.032 -2.581 -7.540 95 2HG PRO 14 HG1 PRO 14 7.806 -0.996 -7.540 96 1HD PRO 14 HD1 PRO 14 6.931 -2.475 -5.256 97 2HD PRO 14 HD2 PRO 14 7.553 -0.817 -5.284 98 H ALA 15 HN ALA 15 4.418 -3.095 -6.256 99 HA ALA 15 HA ALA 15 2.123 -3.783 -7.657 100 1HB ALA 15 HB2 ALA 15 3.650 -5.299 -6.278 101 2HB ALA 15 HB1 ALA 15 2.672 -4.847 -4.886 102 3HB ALA 15 HB3 ALA 15 1.935 -5.691 -6.244 103 H ILE 16 HN ILE 16 2.342 -1.949 -4.716 104 HA ILE 16 HA ILE 16 -0.177 -2.203 -3.574 105 HB ILE 16 HB ILE 16 1.756 -0.605 -2.937 106 1HG1 ILE 16 HG12 ILE 16 -1.172 0.175 -2.803 107 2HG1 ILE 16 HG11 ILE 16 -0.251 -0.715 -1.596 108 1HG2 ILE 16 HG23 ILE 16 1.465 0.536 -5.278 109 2HG2 ILE 16 HG22 ILE 16 0.144 1.402 -4.500 110 3HG2 ILE 16 HG21 ILE 16 1.783 1.550 -3.874 111 1HD1 ILE 16 HD1 ILE 16 1.290 1.409 -1.583 112 2HD1 ILE 16 HD3 ILE 16 -0.102 2.208 -2.308 113 3HD1 ILE 16 HD2 ILE 16 -0.242 1.465 -0.718 114 NH1 ARG 17 NH2 ARG 17 0.903 4.803 -8.997 115 NH2 ARG 17 NH1 ARG 17 -0.602 5.405 -10.607 116 H ARG 17 HN ARG 17 0.577 -1.040 -6.706 117 HA ARG 17 HA ARG 17 -2.042 0.294 -7.032 118 1HB ARG 17 HB2 ARG 17 0.301 -0.105 -8.905 119 2HB ARG 17 HB1 ARG 17 -1.190 0.706 -9.373 120 1HG ARG 17 HG2 ARG 17 0.052 1.636 -6.837 121 2HG ARG 17 HG1 ARG 17 0.937 2.018 -8.309 122 1HD ARG 17 HD2 ARG 17 -2.034 2.523 -8.150 123 2HD ARG 17 HD1 ARG 17 -0.895 3.697 -7.494 124 HE ARG 17 HE ARG 17 -1.053 2.899 -10.364 125 1HH1 ARG 17 HH21 ARG 17 1.223 4.127 -8.334 126 2HH1 ARG 17 HH22 ARG 17 1.387 5.672 -9.098 127 1HH2 ARG 17 HH11 ARG 17 -1.410 5.179 -11.152 128 2HH2 ARG 17 HH12 ARG 17 -0.144 6.284 -10.735 129 NH1 ARG 18 NH2 ARG 18 -1.637 -4.803 -14.753 130 NH2 ARG 18 NH1 ARG 18 -0.903 -6.912 -14.268 131 H ARG 18 HN ARG 18 -0.272 -2.491 -8.322 132 HA ARG 18 HA ARG 18 -2.602 -3.400 -9.853 133 1HB ARG 18 HB2 ARG 18 0.052 -4.735 -9.259 134 2HB ARG 18 HB1 ARG 18 -1.162 -5.365 -10.367 135 1HG ARG 18 HG2 ARG 18 -0.342 -2.529 -10.769 136 2HG ARG 18 HG1 ARG 18 0.849 -3.756 -11.183 137 1HD ARG 18 HD2 ARG 18 -2.022 -3.781 -12.176 138 2HD ARG 18 HD1 ARG 18 -0.662 -3.151 -13.105 139 HE ARG 18 HE ARG 18 -0.087 -5.827 -12.225 140 1HH1 ARG 18 HH21 ARG 18 -1.741 -3.848 -14.477 141 2HH1 ARG 18 HH22 ARG 18 -1.977 -5.105 -15.644 142 1HH2 ARG 18 HH11 ARG 18 -0.455 -7.537 -13.628 143 2HH2 ARG 18 HH12 ARG 18 -1.229 -7.250 -15.150 144 H LEU 19 HN LEU 19 -1.747 -3.497 -6.652 145 HA LEU 19 HA LEU 19 -2.410 -6.145 -5.849 146 1HB LEU 19 HB2 LEU 19 -1.416 -4.214 -4.454 147 2HB LEU 19 HB1 LEU 19 -3.081 -3.696 -4.220 148 HG LEU 19 HG LEU 19 -3.345 -6.332 -3.643 149 1HD1 LEU 19 HD13 LEU 19 -0.901 -6.715 -3.991 150 2HD1 LEU 19 HD12 LEU 19 -0.559 -5.555 -2.711 151 3HD1 LEU 19 HD11 LEU 19 -1.394 -7.060 -2.336 152 1HD2 LEU 19 HD21 LEU 19 -2.394 -4.137 -1.771 153 2HD2 LEU 19 HD23 LEU 19 -4.066 -4.480 -2.203 154 3HD2 LEU 19 HD22 LEU 19 -3.147 -5.640 -1.249 155 H LEU 20 HN LEU 20 -4.347 -3.670 -7.144 156 HA LEU 20 HA LEU 20 -6.857 -4.529 -5.915 157 1HB LEU 20 HB2 LEU 20 -6.280 -2.722 -8.275 158 2HB LEU 20 HB1 LEU 20 -7.881 -2.981 -7.591 159 HG LEU 20 HG LEU 20 -5.694 -2.222 -5.701 160 1HD1 LEU 20 HD13 LEU 20 -7.047 -0.281 -7.608 161 2HD1 LEU 20 HD12 LEU 20 -6.052 0.184 -6.231 162 3HD1 LEU 20 HD11 LEU 20 -5.331 -0.677 -7.588 163 1HD2 LEU 20 HD22 LEU 20 -8.144 -2.714 -5.124 164 2HD2 LEU 20 HD21 LEU 20 -7.512 -1.182 -4.530 165 3HD2 LEU 20 HD23 LEU 20 -8.542 -1.216 -5.958 166 H ALA 21 HN ALA 21 -4.915 -5.576 -8.504 167 HA ALA 21 HA ALA 21 -7.187 -6.885 -9.896 168 1HB ALA 21 HB2 ALA 21 -4.239 -6.696 -10.564 169 2HB ALA 21 HB1 ALA 21 -5.419 -7.561 -11.545 170 3HB ALA 21 HB3 ALA 21 -5.555 -5.817 -11.338 171 H GLU 22 HN GLU 22 -4.448 -7.605 -7.861 172 HA GLU 22 HA GLU 22 -4.361 -10.437 -8.288 173 1HB GLU 22 HB2 GLU 22 -2.510 -9.395 -7.176 174 2HB GLU 22 HB1 GLU 22 -3.559 -8.718 -5.935 175 1HG GLU 22 HG2 GLU 22 -3.935 -10.829 -4.932 176 2HG GLU 22 HG1 GLU 22 -3.405 -11.703 -6.368 177 H HIS 23 HN HIS 23 -6.042 -8.473 -5.854 178 HA HIS 23 HA HIS 23 -7.495 -10.885 -4.926 179 1HB HIS 23 HB2 HIS 23 -7.876 -8.089 -3.867 180 2HB HIS 23 HB1 HIS 23 -8.128 -9.621 -3.034 181 HD1 HIS 23 HD1 HIS 23 -5.664 -10.990 -3.106 182 HD2 HIS 23 HD2 HIS 23 -5.558 -6.934 -3.035 183 HE1 HIS 23 HE1 HIS 23 -3.440 -10.438 -2.306 184 H ASN 24 HN ASN 24 -7.844 -8.931 -7.441 185 HA ASN 24 HA ASN 24 -9.671 -8.171 -8.717 186 1HB ASN 24 HB2 ASN 24 -10.759 -10.609 -7.309 187 2HB ASN 24 HB1 ASN 24 -11.710 -9.717 -8.494 188 1HD2 ASN 24 HD22 ASN 24 -8.363 -11.748 -9.759 189 2HD2 ASN 24 HD21 ASN 24 -8.481 -11.271 -8.135 190 H LEU 25 HN LEU 25 -9.399 -6.432 -6.805 191 HA LEU 25 HA LEU 25 -12.179 -5.934 -5.845 192 1HB LEU 25 HB2 LEU 25 -9.667 -6.068 -4.231 193 2HB LEU 25 HB1 LEU 25 -10.876 -4.869 -3.787 194 HG LEU 25 HG LEU 25 -11.775 -7.682 -4.326 195 1HD1 LEU 25 HD13 LEU 25 -10.316 -6.689 -1.865 196 2HD1 LEU 25 HD12 LEU 25 -11.419 -8.061 -1.806 197 3HD1 LEU 25 HD11 LEU 25 -9.977 -8.133 -2.815 198 1HD2 LEU 25 HD23 LEU 25 -13.181 -5.510 -3.758 199 2HD2 LEU 25 HD22 LEU 25 -13.611 -7.052 -3.021 200 3HD2 LEU 25 HD21 LEU 25 -12.682 -5.868 -2.108 201 H ASP 26 HN ASP 26 -12.861 -3.923 -6.280 202 HA ASP 26 HA ASP 26 -10.944 -2.041 -7.505 203 1HB ASP 26 HB2 ASP 26 -13.945 -2.168 -7.301 204 2HB ASP 26 HB1 ASP 26 -13.141 -0.689 -7.818 205 H ALA 27 HN ALA 27 -10.365 -0.088 -6.644 206 HA ALA 27 HA ALA 27 -10.674 0.242 -3.773 207 1HB ALA 27 HB1 ALA 27 -9.202 1.594 -5.961 208 2HB ALA 27 HB3 ALA 27 -9.615 2.605 -4.580 209 3HB ALA 27 HB2 ALA 27 -8.655 1.147 -4.348 210 H SER 28 HN SER 28 -12.485 1.176 -6.490 211 HA SER 28 HA SER 28 -13.572 3.666 -5.705 212 1HB SER 28 HB2 SER 28 -15.145 3.320 -7.384 213 2HB SER 28 HB1 SER 28 -13.977 2.063 -7.839 214 HG SER 28 HG1 SER 28 -16.254 1.393 -7.453 215 H ALA 29 HN ALA 29 -14.564 0.382 -4.840 216 HA ALA 29 HA ALA 29 -16.834 1.208 -3.260 217 1HB ALA 29 HB3 ALA 29 -16.207 -1.147 -4.234 218 2HB ALA 29 HB2 ALA 29 -15.323 -1.331 -2.722 219 3HB ALA 29 HB1 ALA 29 -17.062 -1.049 -2.697 220 H ILE 30 HN ILE 30 -13.440 0.627 -2.558 221 HA ILE 30 HA ILE 30 -13.769 0.880 0.322 222 HB ILE 30 HB ILE 30 -11.225 1.213 -1.293 223 1HG1 ILE 30 HG12 ILE 30 -12.222 -0.883 -1.978 224 2HG1 ILE 30 HG11 ILE 30 -10.927 -1.265 -0.853 225 1HG2 ILE 30 HG22 ILE 30 -11.851 1.191 1.548 226 2HG2 ILE 30 HG21 ILE 30 -10.753 -0.123 1.149 227 3HG2 ILE 30 HG23 ILE 30 -10.321 1.534 0.752 228 1HD1 ILE 30 HD2 ILE 30 -12.821 -1.163 0.965 229 2HD1 ILE 30 HD1 ILE 30 -13.909 -1.350 -0.404 230 3HD1 ILE 30 HD3 ILE 30 -12.708 -2.589 -0.058 231 H LYS 31 HN LYS 31 -14.389 2.768 1.174 232 HA LYS 31 HA LYS 31 -14.069 5.312 -0.105 233 1HB LYS 31 HB2 LYS 31 -14.302 5.249 2.852 234 2HB LYS 31 HB1 LYS 31 -15.252 6.142 1.670 235 1HG LYS 31 HG2 LYS 31 -16.175 3.816 0.965 236 2HG LYS 31 HG1 LYS 31 -15.526 3.251 2.499 237 1HD LYS 31 HD2 LYS 31 -17.540 5.488 2.112 238 2HD LYS 31 HD1 LYS 31 -17.859 3.907 2.816 239 1HE LYS 31 HE2 LYS 31 -15.890 4.589 4.453 240 2HE LYS 31 HE1 LYS 31 -16.330 6.221 3.967 241 1HZ LYS 31 HZ2 LYS 31 -18.602 4.608 4.614 242 2HZ LYS 31 HZ1 LYS 31 -17.524 4.764 5.918 243 3HZ LYS 31 HZ3 LYS 31 -18.169 6.151 5.178 244 H GLY 32 HN GLY 32 -12.258 6.447 -0.345 245 1HA GLY 32 HA2 GLY 32 -9.950 5.869 1.433 246 2HA GLY 32 HA1 GLY 32 -9.867 6.727 -0.104 247 H THR 33 HN THR 33 -9.254 7.274 2.934 248 HA THR 33 HA THR 33 -10.825 9.690 3.440 249 HB THR 33 HB THR 33 -9.066 9.917 5.361 250 HG1 THR 33 HG1 THR 33 -7.450 8.608 4.940 251 1HG2 THR 33 HG22 THR 33 -10.784 7.431 5.022 252 2HG2 THR 33 HG21 THR 33 -9.947 7.819 6.522 253 3HG2 THR 33 HG23 THR 33 -11.208 8.888 5.915 254 H GLY 34 HN GLY 34 -7.297 9.252 3.250 255 1HA GLY 34 HA2 GLY 34 -5.644 10.749 2.500 256 2HA GLY 34 HA1 GLY 34 -6.730 10.983 1.134 257 H VAL 35 HN VAL 35 -5.649 13.184 1.353 258 HA VAL 35 HA VAL 35 -6.424 14.907 3.541 259 HB VAL 35 HB VAL 35 -5.330 15.424 0.776 260 1HG1 VAL 35 HG11 VAL 35 -6.358 17.338 2.861 261 2HG1 VAL 35 HG13 VAL 35 -4.991 17.803 1.853 262 3HG1 VAL 35 HG12 VAL 35 -6.539 17.409 1.111 263 1HG2 VAL 35 HG23 VAL 35 -4.049 14.502 2.934 264 2HG2 VAL 35 HG22 VAL 35 -3.290 15.670 1.856 265 3HG2 VAL 35 HG21 VAL 35 -4.033 16.210 3.358 266 H GLY 36 HN GLY 36 -7.767 14.171 0.382 267 1HA GLY 36 HA2 GLY 36 -10.225 15.691 1.154 268 2HA GLY 36 HA1 GLY 36 -9.553 15.848 -0.465 269 H GLY 37 HN GLY 37 -8.849 12.800 0.140 270 1HA GLY 37 HA2 GLY 37 -10.817 11.032 0.348 271 2HA GLY 37 HA1 GLY 37 -11.352 11.827 -1.130 272 NH1 ARG 38 NH2 ARG 38 -3.726 13.703 -4.989 273 NH2 ARG 38 NH1 ARG 38 -3.839 11.490 -5.549 274 H ARG 38 HN ARG 38 -8.042 11.101 -0.117 275 HA ARG 38 HA ARG 38 -7.656 9.656 -2.683 276 1HB ARG 38 HB2 ARG 38 -5.472 10.231 -0.700 277 2HB ARG 38 HB1 ARG 38 -5.363 10.085 -2.450 278 1HG ARG 38 HG2 ARG 38 -7.084 12.164 -2.293 279 2HG ARG 38 HG1 ARG 38 -6.201 12.413 -0.791 280 1HD ARG 38 HD2 ARG 38 -4.893 13.601 -2.348 281 2HD ARG 38 HD1 ARG 38 -4.072 12.044 -2.283 282 HE ARG 38 HE ARG 38 -6.130 12.106 -4.335 283 1HH1 ARG 38 HH21 ARG 38 -4.072 14.466 -4.444 284 2HH1 ARG 38 HH22 ARG 38 -2.974 13.847 -5.632 285 1HH2 ARG 38 HH11 ARG 38 -4.270 10.596 -5.424 286 2HH2 ARG 38 HH12 ARG 38 -3.090 11.597 -6.201 287 H LEU 39 HN LEU 39 -6.484 7.618 -2.691 288 HA LEU 39 HA LEU 39 -7.292 5.927 -0.385 289 1HB LEU 39 HB2 LEU 39 -7.776 5.413 -2.901 290 2HB LEU 39 HB1 LEU 39 -6.098 4.881 -2.937 291 HG LEU 39 HG LEU 39 -6.849 3.599 -0.709 292 1HD1 LEU 39 HD13 LEU 39 -9.200 4.691 -1.109 293 2HD1 LEU 39 HD12 LEU 39 -9.385 3.438 -2.332 294 3HD1 LEU 39 HD11 LEU 39 -9.124 2.994 -0.648 295 1HD2 LEU 39 HD23 LEU 39 -7.200 2.838 -3.607 296 2HD2 LEU 39 HD22 LEU 39 -5.945 2.330 -2.484 297 3HD2 LEU 39 HD21 LEU 39 -7.576 1.685 -2.330 298 H THR 40 HN THR 40 -5.799 4.405 0.529 299 HA THR 40 HA THR 40 -2.923 4.899 -0.022 300 HB THR 40 HB THR 40 -2.411 5.342 2.336 301 HG1 THR 40 HG1 THR 40 -4.071 3.889 3.055 302 1HG2 THR 40 HG21 THR 40 -3.526 7.252 0.925 303 2HG2 THR 40 HG23 THR 40 -4.971 6.885 1.861 304 3HG2 THR 40 HG22 THR 40 -3.509 7.432 2.676 305 NH1 ARG 41 NH1 ARG 41 2.095 -1.520 5.806 306 NH2 ARG 41 NH2 ARG 41 1.235 0.248 6.970 307 H ARG 41 HN ARG 41 -2.098 3.468 2.348 308 HA ARG 41 HA ARG 41 -2.717 0.729 1.396 309 1HB ARG 41 HB2 ARG 41 -0.352 1.345 1.678 310 2HB ARG 41 HB1 ARG 41 -0.644 1.720 3.372 311 1HG ARG 41 HG2 ARG 41 -1.606 -0.949 2.602 312 2HG ARG 41 HG1 ARG 41 0.131 -0.756 2.395 313 1HD ARG 41 HD2 ARG 41 -1.297 0.085 4.933 314 2HD ARG 41 HD1 ARG 41 -0.635 -1.534 4.716 315 HE ARG 41 HE ARG 41 1.259 0.658 4.201 316 1HH1 ARG 41 HH11 ARG 41 2.188 -2.012 4.940 317 2HH1 ARG 41 HH12 ARG 41 2.545 -1.867 6.629 318 1HH2 ARG 41 HH21 ARG 41 0.683 1.083 6.976 319 2HH2 ARG 41 HH22 ARG 41 1.671 -0.069 7.812 320 H GLU 42 HN GLU 42 -2.785 2.664 4.357 321 HA GLU 42 HA GLU 42 -3.772 0.593 6.074 322 1HB GLU 42 HB2 GLU 42 -4.296 3.563 6.326 323 2HB GLU 42 HB1 GLU 42 -4.314 2.372 7.621 324 1HG GLU 42 HG2 GLU 42 -2.157 3.199 7.878 325 2HG GLU 42 HG1 GLU 42 -1.840 1.896 6.736 326 H ASP 43 HN ASP 43 -5.309 2.665 3.754 327 HA ASP 43 HA ASP 43 -8.011 2.351 4.724 328 1HB ASP 43 HB2 ASP 43 -6.868 3.107 2.029 329 2HB ASP 43 HB1 ASP 43 -8.600 3.047 2.342 330 H VAL 44 HN VAL 44 -6.440 0.932 1.856 331 HA VAL 44 HA VAL 44 -8.452 -0.986 1.314 332 HB VAL 44 HB VAL 44 -5.468 -1.127 0.801 333 1HG1 VAL 44 HG12 VAL 44 -7.798 -2.802 -0.172 334 2HG1 VAL 44 HG11 VAL 44 -6.269 -2.725 -1.041 335 3HG1 VAL 44 HG13 VAL 44 -6.317 -3.359 0.601 336 1HG2 VAL 44 HG21 VAL 44 -6.969 0.773 -0.174 337 2HG2 VAL 44 HG23 VAL 44 -5.942 -0.125 -1.287 338 3HG2 VAL 44 HG22 VAL 44 -7.659 -0.497 -1.179 339 H GLU 45 HN GLU 45 -5.958 -0.936 3.714 340 HA GLU 45 HA GLU 45 -5.900 -3.759 4.287 341 1HB GLU 45 HB2 GLU 45 -4.288 -1.830 5.041 342 2HB GLU 45 HB1 GLU 45 -5.406 -1.676 6.392 343 1HG GLU 45 HG2 GLU 45 -5.123 -4.115 6.862 344 2HG GLU 45 HG1 GLU 45 -3.937 -4.204 5.562 345 H LYS 46 HN LYS 46 -7.949 -1.116 5.300 346 HA LYS 46 HA LYS 46 -9.242 -2.598 7.446 347 1HB LYS 46 HB2 LYS 46 -10.204 -0.139 5.961 348 2HB LYS 46 HB1 LYS 46 -10.808 -0.719 7.508 349 1HG LYS 46 HG2 LYS 46 -7.992 -0.553 7.783 350 2HG LYS 46 HG1 LYS 46 -8.485 0.922 6.965 351 1HD LYS 46 HD2 LYS 46 -8.607 1.293 9.373 352 2HD LYS 46 HD1 LYS 46 -10.240 1.267 8.720 353 1HE LYS 46 HE2 LYS 46 -10.794 -0.563 9.939 354 2HE LYS 46 HE1 LYS 46 -9.327 -1.412 9.471 355 1HZ LYS 46 HZ2 LYS 46 -9.355 0.734 11.507 356 2HZ LYS 46 HZ1 LYS 46 -9.573 -0.906 11.892 357 3HZ LYS 46 HZ3 LYS 46 -8.119 -0.386 11.186 358 H HIS 47 HN HIS 47 -9.139 -3.749 4.675 359 HA HIS 47 HA HIS 47 -12.021 -4.456 4.532 360 1HB HIS 47 HB2 HIS 47 -11.397 -2.594 2.864 361 2HB HIS 47 HB1 HIS 47 -10.471 -3.832 2.020 362 HD1 HIS 47 HD1 HIS 47 -13.930 -2.955 2.832 363 HD2 HIS 47 HD2 HIS 47 -11.981 -5.812 0.710 364 HE1 HIS 47 HE1 HIS 47 -15.664 -4.078 1.559 365 H LEU 48 HN LEU 48 -8.779 -5.071 3.225 366 HA LEU 48 HA LEU 48 -9.255 -7.663 2.201 367 1HB LEU 48 HB2 LEU 48 -6.858 -6.185 3.177 368 2HB LEU 48 HB1 LEU 48 -6.700 -7.925 2.971 369 HG LEU 48 HG LEU 48 -7.858 -6.131 0.814 370 1HD1 LEU 48 HD12 LEU 48 -5.532 -5.425 1.384 371 2HD1 LEU 48 HD11 LEU 48 -4.986 -7.077 1.115 372 3HD1 LEU 48 HD13 LEU 48 -5.633 -6.134 -0.225 373 1HD2 LEU 48 HD23 LEU 48 -7.640 -8.951 1.128 374 2HD2 LEU 48 HD22 LEU 48 -8.123 -8.074 -0.319 375 3HD2 LEU 48 HD21 LEU 48 -6.432 -8.492 -0.066 376 H ALA 49 HN ALA 49 -7.247 -7.295 5.075 377 HA ALA 49 HA ALA 49 -7.940 -9.858 6.125 378 1HB ALA 49 HB1 ALA 49 -5.905 -8.406 6.692 379 2HB ALA 49 HB3 ALA 49 -6.969 -7.536 7.792 380 3HB ALA 49 HB2 ALA 49 -6.662 -9.252 8.038 381 H LYS 50 HN LYS 50 -8.373 -8.942 8.905 382 HA LYS 50 HA LYS 50 -11.280 -8.941 8.819 383 1HB LYS 50 HB2 LYS 50 -10.337 -10.189 10.606 384 2HB LYS 50 HB1 LYS 50 -9.223 -8.902 11.027 385 1HG LYS 50 HG2 LYS 50 -11.116 -9.116 12.655 386 2HG LYS 50 HG1 LYS 50 -11.056 -7.530 11.910 387 1HD LYS 50 HD2 LYS 50 -13.371 -8.436 11.980 388 2HD LYS 50 HD1 LYS 50 -12.836 -8.196 10.326 389 1HE LYS 50 HE2 LYS 50 -12.621 -10.489 9.928 390 2HE LYS 50 HE1 LYS 50 -12.342 -10.857 11.624 391 1HZ LYS 50 HZ1 LYS 50 -14.863 -9.779 11.520 392 2HZ LYS 50 HZ3 LYS 50 -14.778 -10.811 10.174 393 3HZ LYS 50 HZ2 LYS 50 -14.461 -11.416 11.729 394 H ALA 51 HN ALA 51 -12.424 -7.140 8.462 395 HA ALA 51 HA ALA 51 -11.521 -4.522 8.322 396 1HB ALA 51 HB1 ALA 51 -14.211 -5.618 9.138 397 2HB ALA 51 HB3 ALA 51 -13.929 -3.888 8.981 398 3HB ALA 51 HB2 ALA 51 -13.735 -4.940 7.584 Raw file had 398 H/Q atoms Start of MODEL 41 1 OH TYR 1 OH TYR 1 29.822 0.620 2.510 2 1H TYR 1 HT1 TYR 1 25.485 -4.752 5.238 3 2H TYR 1 HT3 TYR 1 24.768 -3.754 4.066 4 3H TYR 1 HT2 TYR 1 26.457 -3.789 4.232 5 HA TYR 1 HA TYR 1 26.428 -2.637 6.235 6 1HB TYR 1 HB2 TYR 1 24.378 -1.570 4.297 7 2HB TYR 1 HB1 TYR 1 24.791 -0.692 5.767 8 HD1 TYR 1 HD1 TYR 1 26.405 -2.334 2.815 9 HD2 TYR 1 HD2 TYR 1 26.670 0.725 5.758 10 HE1 TYR 1 HE1 TYR 1 28.420 -1.460 1.726 11 HE2 TYR 1 HE2 TYR 1 28.684 1.599 4.669 12 HH TYR 1 HH TYR 1 29.874 1.561 2.694 13 H ALA 2 HN ALA 2 25.718 -2.889 8.247 14 HA ALA 2 HA ALA 2 22.990 -3.962 8.680 15 1HB ALA 2 HB2 ALA 2 25.052 -4.950 9.790 16 2HB ALA 2 HB1 ALA 2 25.135 -3.480 10.756 17 3HB ALA 2 HB3 ALA 2 23.735 -4.540 10.885 18 H SER 3 HN SER 3 22.562 -1.533 7.844 19 HA SER 3 HA SER 3 22.604 0.393 10.076 20 1HB SER 3 HB2 SER 3 21.045 1.306 7.829 21 2HB SER 3 HB1 SER 3 22.632 1.886 8.370 22 HG SER 3 HG1 SER 3 22.028 0.223 6.331 23 H LEU 4 HN LEU 4 20.606 1.501 10.727 24 HA LEU 4 HA LEU 4 18.521 -0.413 11.352 25 1HB LEU 4 HB2 LEU 4 19.249 2.291 12.126 26 2HB LEU 4 HB1 LEU 4 17.513 2.147 11.876 27 HG LEU 4 HG LEU 4 19.137 0.202 13.551 28 1HD1 LEU 4 HD11 LEU 4 17.422 2.565 14.398 29 2HD1 LEU 4 HD13 LEU 4 18.119 1.378 15.495 30 3HD1 LEU 4 HD12 LEU 4 19.170 2.447 14.571 31 1HD2 LEU 4 HD22 LEU 4 16.518 0.109 12.456 32 2HD2 LEU 4 HD21 LEU 4 17.217 -0.987 13.643 33 3HD2 LEU 4 HD23 LEU 4 16.325 0.435 14.175 34 H GLU 5 HN GLU 5 19.161 1.432 8.635 35 HA GLU 5 HA GLU 5 16.523 2.224 7.837 36 1HB GLU 5 HB2 GLU 5 18.914 1.498 6.121 37 2HB GLU 5 HB1 GLU 5 17.486 2.366 5.566 38 1HG GLU 5 HG2 GLU 5 17.946 4.212 7.079 39 2HG GLU 5 HG1 GLU 5 19.260 3.319 7.838 40 H GLU 6 HN GLU 6 18.377 -0.739 7.365 41 HA GLU 6 HA GLU 6 16.395 -1.986 5.653 42 1HB GLU 6 HB2 GLU 6 18.774 -2.674 5.662 43 2HB GLU 6 HB1 GLU 6 18.587 -3.258 7.312 44 1HG GLU 6 HG2 GLU 6 17.100 -4.988 6.651 45 2HG GLU 6 HG1 GLU 6 16.782 -4.234 5.092 46 H GLN 7 HN GLN 7 14.397 -2.307 6.447 47 HA GLN 7 HA GLN 7 14.075 -4.109 8.736 48 1HB GLN 7 HB2 GLN 7 14.163 -1.425 9.329 49 2HB GLN 7 HB1 GLN 7 12.436 -1.700 9.126 50 1HG GLN 7 HG2 GLN 7 12.723 -3.742 10.648 51 2HG GLN 7 HG1 GLN 7 14.330 -3.121 11.018 52 1HE2 GLN 7 HE22 GLN 7 12.322 -1.616 13.649 53 2HE2 GLN 7 HE21 GLN 7 13.081 -3.085 13.266 54 H ASN 8 HN ASN 8 12.511 -5.465 8.146 55 HA ASN 8 HA ASN 8 10.699 -4.804 5.954 56 1HB ASN 8 HB2 ASN 8 10.418 -7.048 5.808 57 2HB ASN 8 HB1 ASN 8 11.727 -7.154 6.983 58 1HD2 ASN 8 HD22 ASN 8 8.013 -8.270 8.055 59 2HD2 ASN 8 HD21 ASN 8 8.431 -7.889 6.454 60 H ASN 9 HN ASN 9 10.666 -3.776 8.991 61 HA ASN 9 HA ASN 9 8.158 -4.400 10.109 62 1HB ASN 9 HB2 ASN 9 9.853 -1.908 10.191 63 2HB ASN 9 HB1 ASN 9 8.310 -1.985 11.039 64 1HD2 ASN 9 HD22 ASN 9 10.189 -3.317 13.734 65 2HD2 ASN 9 HD21 ASN 9 9.325 -1.977 13.153 66 H ASP 10 HN ASP 10 6.569 -2.253 10.338 67 HA ASP 10 HA ASP 10 4.862 -2.294 8.153 68 1HB ASP 10 HB2 ASP 10 5.243 0.315 9.578 69 2HB ASP 10 HB1 ASP 10 3.747 -0.496 9.121 70 H ALA 11 HN ALA 11 4.668 -1.223 6.221 71 HA ALA 11 HA ALA 11 6.283 1.056 5.490 72 1HB ALA 11 HB3 ALA 11 7.908 -0.970 5.498 73 2HB ALA 11 HB2 ALA 11 7.066 -1.457 4.031 74 3HB ALA 11 HB1 ALA 11 7.909 0.087 4.089 75 H LEU 12 HN LEU 12 6.087 1.508 3.093 76 HA LEU 12 HA LEU 12 3.365 1.410 2.296 77 1HB LEU 12 HB2 LEU 12 5.828 1.783 0.572 78 2HB LEU 12 HB1 LEU 12 4.181 2.171 0.083 79 HG LEU 12 HG LEU 12 5.109 3.329 2.669 80 1HD1 LEU 12 HD13 LEU 12 6.124 4.202 -0.053 81 2HD1 LEU 12 HD12 LEU 12 6.168 5.235 1.371 82 3HD1 LEU 12 HD11 LEU 12 7.091 3.737 1.343 83 1HD2 LEU 12 HD22 LEU 12 2.836 3.638 1.478 84 2HD2 LEU 12 HD21 LEU 12 3.647 5.098 2.033 85 3HD2 LEU 12 HD23 LEU 12 3.713 4.647 0.333 86 H SER 13 HN SER 13 3.450 0.610 -0.392 87 HA SER 13 HA SER 13 4.115 -2.271 -0.320 88 1HB SER 13 HB2 SER 13 1.718 -1.872 0.480 89 2HB SER 13 HB1 SER 13 1.371 -1.375 -1.187 90 HG SER 13 HG1 SER 13 1.133 -3.662 -0.832 91 HA PRO 14 HA PRO 14 5.243 -0.467 -4.394 92 1HB PRO 14 HB2 PRO 14 6.662 -2.908 -5.000 93 2HB PRO 14 HB1 PRO 14 7.324 -1.299 -4.712 94 1HG PRO 14 HG2 PRO 14 7.480 -3.554 -2.951 95 2HG PRO 14 HG1 PRO 14 7.995 -1.903 -2.599 96 1HD PRO 14 HD1 PRO 14 5.656 -3.332 -1.603 97 2HD PRO 14 HD2 PRO 14 6.268 -1.744 -1.099 98 H ALA 15 HN ALA 15 3.463 -3.145 -3.439 99 HA ALA 15 HA ALA 15 2.753 -3.929 -6.217 100 1HB ALA 15 HB2 ALA 15 2.703 -5.233 -3.597 101 2HB ALA 15 HB1 ALA 15 1.206 -5.458 -4.497 102 3HB ALA 15 HB3 ALA 15 2.741 -5.953 -5.204 103 H ILE 16 HN ILE 16 1.845 -1.685 -4.009 104 HA ILE 16 HA ILE 16 -0.920 -1.718 -3.746 105 HB ILE 16 HB ILE 16 0.712 0.071 -2.929 106 1HG1 ILE 16 HG12 ILE 16 -1.839 0.996 -4.298 107 2HG1 ILE 16 HG11 ILE 16 -1.766 0.244 -2.709 108 1HG2 ILE 16 HG23 ILE 16 1.548 0.418 -5.357 109 2HG2 ILE 16 HG22 ILE 16 0.094 1.385 -5.577 110 3HG2 ILE 16 HG21 ILE 16 1.290 1.857 -4.375 111 1HD1 ILE 16 HD3 ILE 16 -0.102 2.120 -2.092 112 2HD1 ILE 16 HD2 ILE 16 -0.649 2.924 -3.559 113 3HD1 ILE 16 HD1 ILE 16 -1.792 2.585 -2.263 114 NH1 ARG 17 NH2 ARG 17 2.258 -1.634 -11.690 115 NH2 ARG 17 NH1 ARG 17 3.047 0.011 -13.067 116 H ARG 17 HN ARG 17 0.881 -1.553 -6.635 117 HA ARG 17 HA ARG 17 -1.188 -0.271 -8.247 118 1HB ARG 17 HB2 ARG 17 1.199 -1.917 -9.120 119 2HB ARG 17 HB1 ARG 17 0.238 -0.859 -10.147 120 1HG ARG 17 HG2 ARG 17 0.895 1.090 -8.821 121 2HG ARG 17 HG1 ARG 17 1.762 0.061 -7.687 122 1HD ARG 17 HD2 ARG 17 3.356 1.039 -9.273 123 2HD ARG 17 HD1 ARG 17 3.240 -0.695 -9.565 124 HE ARG 17 HE ARG 17 1.825 1.342 -11.241 125 1HH1 ARG 17 HH21 ARG 17 1.864 -1.899 -10.811 126 2HH1 ARG 17 HH22 ARG 17 2.440 -2.330 -12.385 127 1HH2 ARG 17 HH11 ARG 17 3.245 0.979 -13.217 128 2HH2 ARG 17 HH12 ARG 17 3.243 -0.658 -13.784 129 NH1 ARG 18 NH1 ARG 18 2.582 -4.568 -12.811 130 NH2 ARG 18 NH2 ARG 18 3.171 -6.722 -13.297 131 H ARG 18 HN ARG 18 0.032 -3.596 -7.918 132 HA ARG 18 HA ARG 18 -2.318 -4.574 -9.447 133 1HB ARG 18 HB2 ARG 18 0.285 -5.809 -8.580 134 2HB ARG 18 HB1 ARG 18 -1.055 -6.819 -9.113 135 1HG ARG 18 HG2 ARG 18 -1.147 -5.627 -11.252 136 2HG ARG 18 HG1 ARG 18 0.111 -4.519 -10.718 137 1HD ARG 18 HD2 ARG 18 1.706 -6.389 -10.533 138 2HD ARG 18 HD1 ARG 18 0.446 -7.526 -11.011 139 HE ARG 18 HE ARG 18 0.413 -6.366 -13.233 140 1HH1 ARG 18 HH11 ARG 18 1.889 -3.921 -12.494 141 2HH1 ARG 18 HH12 ARG 18 3.492 -4.242 -13.066 142 1HH2 ARG 18 HH21 ARG 18 2.919 -7.689 -13.344 143 2HH2 ARG 18 HH22 ARG 18 4.090 -6.432 -13.560 144 H LEU 19 HN LEU 19 -1.848 -3.727 -6.387 145 HA LEU 19 HA LEU 19 -2.768 -6.092 -4.968 146 1HB LEU 19 HB2 LEU 19 -1.486 -3.963 -4.092 147 2HB LEU 19 HB1 LEU 19 -3.110 -3.321 -3.878 148 HG LEU 19 HG LEU 19 -3.513 -5.717 -2.766 149 1HD1 LEU 19 HD12 LEU 19 -0.965 -6.139 -3.374 150 2HD1 LEU 19 HD11 LEU 19 -0.685 -5.240 -1.886 151 3HD1 LEU 19 HD13 LEU 19 -1.622 -6.730 -1.851 152 1HD2 LEU 19 HD23 LEU 19 -2.119 -3.364 -1.450 153 2HD2 LEU 19 HD22 LEU 19 -3.857 -3.593 -1.611 154 3HD2 LEU 19 HD21 LEU 19 -2.922 -4.661 -0.569 155 H LEU 20 HN LEU 20 -4.285 -3.790 -6.920 156 HA LEU 20 HA LEU 20 -6.914 -4.105 -5.580 157 1HB LEU 20 HB2 LEU 20 -5.834 -2.322 -7.736 158 2HB LEU 20 HB1 LEU 20 -7.572 -2.574 -7.617 159 HG LEU 20 HG LEU 20 -6.066 -1.937 -5.106 160 1HD1 LEU 20 HD13 LEU 20 -6.575 -0.066 -7.411 161 2HD1 LEU 20 HD12 LEU 20 -6.654 0.544 -5.762 162 3HD1 LEU 20 HD11 LEU 20 -5.163 -0.171 -6.364 163 1HD2 LEU 20 HD21 LEU 20 -8.605 -2.477 -5.418 164 2HD2 LEU 20 HD23 LEU 20 -8.161 -1.105 -4.408 165 3HD2 LEU 20 HD22 LEU 20 -8.710 -0.842 -6.060 166 H ALA 21 HN ALA 21 -5.157 -5.142 -8.405 167 HA ALA 21 HA ALA 21 -7.585 -6.397 -9.556 168 1HB ALA 21 HB1 ALA 21 -5.695 -5.155 -10.878 169 2HB ALA 21 HB3 ALA 21 -4.826 -6.677 -10.710 170 3HB ALA 21 HB2 ALA 21 -6.375 -6.636 -11.544 171 H GLU 22 HN GLU 22 -4.428 -7.288 -8.237 172 HA GLU 22 HA GLU 22 -4.420 -10.042 -8.682 173 1HB GLU 22 HB2 GLU 22 -2.515 -9.134 -7.615 174 2HB GLU 22 HB1 GLU 22 -3.475 -8.397 -6.339 175 1HG GLU 22 HG2 GLU 22 -2.189 -10.566 -5.746 176 2HG GLU 22 HG1 GLU 22 -3.886 -10.492 -5.282 177 H HIS 23 HN HIS 23 -6.064 -8.280 -6.084 178 HA HIS 23 HA HIS 23 -7.385 -10.803 -5.230 179 1HB HIS 23 HB2 HIS 23 -7.497 -8.050 -3.972 180 2HB HIS 23 HB1 HIS 23 -8.079 -9.550 -3.257 181 HD1 HIS 23 HD1 HIS 23 -6.077 -11.326 -2.948 182 HD2 HIS 23 HD2 HIS 23 -4.871 -7.488 -3.451 183 HE1 HIS 23 HE1 HIS 23 -3.780 -11.285 -2.163 184 H ASN 24 HN ASN 24 -7.934 -8.633 -7.535 185 HA ASN 24 HA ASN 24 -9.856 -7.824 -8.627 186 1HB ASN 24 HB2 ASN 24 -11.293 -10.119 -7.295 187 2HB ASN 24 HB1 ASN 24 -11.587 -9.424 -8.886 188 1HD2 ASN 24 HD22 ASN 24 -9.168 -11.420 -10.487 189 2HD2 ASN 24 HD21 ASN 24 -10.374 -10.235 -10.642 190 H LEU 25 HN LEU 25 -9.750 -6.010 -7.025 191 HA LEU 25 HA LEU 25 -12.337 -5.871 -5.563 192 1HB LEU 25 HB2 LEU 25 -9.603 -5.603 -4.402 193 2HB LEU 25 HB1 LEU 25 -10.847 -4.509 -3.809 194 HG LEU 25 HG LEU 25 -11.441 -7.453 -4.040 195 1HD1 LEU 25 HD11 LEU 25 -9.807 -6.045 -1.922 196 2HD1 LEU 25 HD13 LEU 25 -10.743 -7.487 -1.539 197 3HD1 LEU 25 HD12 LEU 25 -9.458 -7.565 -2.741 198 1HD2 LEU 25 HD21 LEU 25 -12.997 -5.335 -3.380 199 2HD2 LEU 25 HD23 LEU 25 -13.237 -6.937 -2.692 200 3HD2 LEU 25 HD22 LEU 25 -12.342 -5.719 -1.791 201 H ASP 26 HN ASP 26 -13.376 -4.015 -5.968 202 HA ASP 26 HA ASP 26 -12.070 -1.992 -7.637 203 1HB ASP 26 HB2 ASP 26 -14.751 -2.823 -7.096 204 2HB ASP 26 HB1 ASP 26 -14.625 -1.103 -6.735 205 H ALA 27 HN ALA 27 -11.657 0.142 -7.070 206 HA ALA 27 HA ALA 27 -11.137 0.579 -4.216 207 1HB ALA 27 HB2 ALA 27 -10.066 1.544 -6.649 208 2HB ALA 27 HB1 ALA 27 -10.747 2.940 -5.819 209 3HB ALA 27 HB3 ALA 27 -9.537 1.942 -5.017 210 H SER 28 HN SER 28 -13.510 1.495 -6.571 211 HA SER 28 HA SER 28 -14.581 3.839 -5.444 212 1HB SER 28 HB2 SER 28 -16.403 1.686 -6.508 213 2HB SER 28 HB1 SER 28 -16.476 3.439 -6.768 214 HG SER 28 HG1 SER 28 -14.073 2.464 -7.490 215 H ALA 29 HN ALA 29 -15.066 0.477 -4.514 216 HA ALA 29 HA ALA 29 -17.129 1.014 -2.567 217 1HB ALA 29 HB1 ALA 29 -15.288 -1.296 -3.120 218 2HB ALA 29 HB3 ALA 29 -16.274 -1.285 -1.662 219 3HB ALA 29 HB2 ALA 29 -17.043 -1.226 -3.245 220 H ILE 30 HN ILE 30 -13.628 0.977 -2.483 221 HA ILE 30 HA ILE 30 -13.497 1.157 0.430 222 HB ILE 30 HB ILE 30 -11.321 1.807 -1.577 223 1HG1 ILE 30 HG12 ILE 30 -12.152 -0.399 -2.128 224 2HG1 ILE 30 HG11 ILE 30 -10.645 -0.611 -1.250 225 1HG2 ILE 30 HG21 ILE 30 -11.457 1.683 1.333 226 2HG2 ILE 30 HG23 ILE 30 -10.266 0.549 0.711 227 3HG2 ILE 30 HG22 ILE 30 -10.151 2.256 0.307 228 1HD1 ILE 30 HD2 ILE 30 -12.197 -0.749 0.866 229 2HD1 ILE 30 HD1 ILE 30 -13.471 -1.077 -0.301 230 3HD1 ILE 30 HD3 ILE 30 -12.079 -2.149 -0.191 231 H LYS 31 HN LYS 31 -12.656 3.015 1.577 232 HA LYS 31 HA LYS 31 -13.020 5.619 0.158 233 1HB LYS 31 HB2 LYS 31 -14.123 4.953 2.899 234 2HB LYS 31 HB1 LYS 31 -14.263 6.502 2.075 235 1HG LYS 31 HG2 LYS 31 -15.231 4.819 0.154 236 2HG LYS 31 HG1 LYS 31 -15.743 3.975 1.612 237 1HD LYS 31 HD2 LYS 31 -16.322 6.871 0.903 238 2HD LYS 31 HD1 LYS 31 -17.488 5.554 0.963 239 1HE LYS 31 HE2 LYS 31 -16.393 5.360 3.454 240 2HE LYS 31 HE1 LYS 31 -16.260 7.094 3.181 241 1HZ LYS 31 HZ3 LYS 31 -18.788 6.230 2.328 242 2HZ LYS 31 HZ2 LYS 31 -18.520 5.641 3.897 243 3HZ LYS 31 HZ1 LYS 31 -18.403 7.306 3.583 244 H GLY 32 HN GLY 32 -11.211 6.763 0.351 245 1HA GLY 32 HA2 GLY 32 -9.179 6.073 2.314 246 2HA GLY 32 HA1 GLY 32 -9.086 7.398 1.158 247 H THR 33 HN THR 33 -8.149 7.932 3.596 248 HA THR 33 HA THR 33 -10.139 9.872 4.622 249 HB THR 33 HB THR 33 -9.914 9.126 6.947 250 HG1 THR 33 HG1 THR 33 -8.531 6.924 6.670 251 1HG2 THR 33 HG22 THR 33 -11.456 7.724 5.430 252 2HG2 THR 33 HG21 THR 33 -10.115 6.591 5.284 253 3HG2 THR 33 HG23 THR 33 -10.846 6.894 6.857 254 H GLY 34 HN GLY 34 -7.264 9.482 3.369 255 1HA GLY 34 HA2 GLY 34 -5.281 10.494 5.038 256 2HA GLY 34 HA1 GLY 34 -5.379 10.896 3.326 257 H VAL 35 HN VAL 35 -4.395 12.726 5.148 258 HA VAL 35 HA VAL 35 -6.207 14.539 6.305 259 HB VAL 35 HB VAL 35 -3.504 14.919 5.029 260 1HG1 VAL 35 HG13 VAL 35 -5.436 16.977 6.078 261 2HG1 VAL 35 HG12 VAL 35 -3.705 17.220 6.287 262 3HG1 VAL 35 HG11 VAL 35 -4.383 17.067 4.670 263 1HG2 VAL 35 HG22 VAL 35 -3.791 13.743 7.249 264 2HG2 VAL 35 HG21 VAL 35 -2.804 15.198 7.338 265 3HG2 VAL 35 HG23 VAL 35 -4.476 15.234 7.888 266 H GLY 36 HN GLY 36 -5.214 14.191 2.956 267 1HA GLY 36 HA2 GLY 36 -6.976 16.466 2.185 268 2HA GLY 36 HA1 GLY 36 -5.764 15.724 1.146 269 H GLY 37 HN GLY 37 -7.348 13.308 2.761 270 1HA GLY 37 HA2 GLY 37 -9.204 11.931 2.221 271 2HA GLY 37 HA1 GLY 37 -9.706 13.132 1.035 272 NH1 ARG 38 NH2 ARG 38 -2.300 10.616 1.286 273 NH2 ARG 38 NH1 ARG 38 -1.770 12.813 1.618 274 H ARG 38 HN ARG 38 -6.452 11.932 1.050 275 HA ARG 38 HA ARG 38 -6.777 10.925 -1.675 276 1HB ARG 38 HB2 ARG 38 -4.309 10.413 -0.065 277 2HB ARG 38 HB1 ARG 38 -4.462 10.864 -1.760 278 1HG ARG 38 HG2 ARG 38 -5.439 13.102 -0.832 279 2HG ARG 38 HG1 ARG 38 -4.684 12.618 0.683 280 1HD ARG 38 HD2 ARG 38 -3.303 13.006 -1.993 281 2HD ARG 38 HD1 ARG 38 -3.085 13.979 -0.538 282 HE ARG 38 HE ARG 38 -1.647 11.605 -1.089 283 1HH1 ARG 38 HH21 ARG 38 -2.552 9.881 0.656 284 2HH1 ARG 38 HH22 ARG 38 -2.199 10.424 2.263 285 1HH2 ARG 38 HH11 ARG 38 -1.626 13.726 1.236 286 2HH2 ARG 38 HH12 ARG 38 -1.662 12.660 2.600 287 H LEU 39 HN LEU 39 -6.571 8.786 -2.354 288 HA LEU 39 HA LEU 39 -7.423 6.794 -0.383 289 1HB LEU 39 HB2 LEU 39 -8.364 6.845 -2.688 290 2HB LEU 39 HB1 LEU 39 -6.770 6.468 -3.327 291 HG LEU 39 HG LEU 39 -6.765 4.340 -2.022 292 1HD1 LEU 39 HD11 LEU 39 -9.354 5.500 -1.057 293 2HD1 LEU 39 HD13 LEU 39 -9.262 3.755 -1.265 294 3HD1 LEU 39 HD12 LEU 39 -8.149 4.571 -0.171 295 1HD2 LEU 39 HD21 LEU 39 -7.729 4.585 -4.391 296 2HD2 LEU 39 HD23 LEU 39 -8.241 3.165 -3.485 297 3HD2 LEU 39 HD22 LEU 39 -9.318 4.550 -3.632 298 H THR 40 HN THR 40 -5.771 6.265 0.981 299 HA THR 40 HA THR 40 -3.121 5.601 -0.181 300 HB THR 40 HB THR 40 -2.334 5.599 2.172 301 HG1 THR 40 HG1 THR 40 -4.322 4.644 2.913 302 1HG2 THR 40 HG21 THR 40 -3.138 7.860 0.902 303 2HG2 THR 40 HG23 THR 40 -4.285 7.864 2.238 304 3HG2 THR 40 HG22 THR 40 -2.554 7.882 2.562 305 NH1 ARG 41 NH1 ARG 41 0.049 -1.944 4.606 306 NH2 ARG 41 NH2 ARG 41 -0.701 -0.037 5.616 307 H ARG 41 HN ARG 41 -2.121 3.688 1.341 308 HA ARG 41 HA ARG 41 -3.699 1.333 0.559 309 1HB ARG 41 HB2 ARG 41 -1.203 1.497 0.245 310 2HB ARG 41 HB1 ARG 41 -1.036 1.430 1.995 311 1HG ARG 41 HG2 ARG 41 -2.781 -0.691 1.283 312 2HG ARG 41 HG1 ARG 41 -1.444 -0.745 0.139 313 1HD ARG 41 HD2 ARG 41 -0.880 -2.066 2.134 314 2HD ARG 41 HD1 ARG 41 0.157 -0.644 2.057 315 HE ARG 41 HE ARG 41 -2.193 -0.055 3.606 316 1HH1 ARG 41 HH11 ARG 41 0.056 -2.543 3.804 317 2HH1 ARG 41 HH12 ARG 41 0.587 -2.185 5.414 318 1HH2 ARG 41 HH21 ARG 41 -1.255 0.794 5.573 319 2HH2 ARG 41 HH22 ARG 41 -0.175 -0.244 6.441 320 H GLU 42 HN GLU 42 -3.045 3.171 3.399 321 HA GLU 42 HA GLU 42 -3.546 1.151 5.373 322 1HB GLU 42 HB2 GLU 42 -4.063 4.127 5.578 323 2HB GLU 42 HB1 GLU 42 -3.858 3.008 6.920 324 1HG GLU 42 HG2 GLU 42 -1.557 2.515 6.180 325 2HG GLU 42 HG1 GLU 42 -1.760 3.594 4.802 326 H ASP 43 HN ASP 43 -5.549 2.009 3.006 327 HA ASP 43 HA ASP 43 -8.004 1.719 4.704 328 1HB ASP 43 HB2 ASP 43 -7.407 3.456 2.353 329 2HB ASP 43 HB1 ASP 43 -9.040 2.809 2.502 330 H VAL 44 HN VAL 44 -6.207 0.622 1.952 331 HA VAL 44 HA VAL 44 -8.422 -1.181 1.124 332 HB VAL 44 HB VAL 44 -5.724 -0.997 -0.205 333 1HG1 VAL 44 HG11 VAL 44 -7.773 -2.662 -0.687 334 2HG1 VAL 44 HG13 VAL 44 -8.351 -1.279 -1.610 335 3HG1 VAL 44 HG12 VAL 44 -6.794 -2.007 -1.995 336 1HG2 VAL 44 HG23 VAL 44 -8.071 0.908 -0.363 337 2HG2 VAL 44 HG22 VAL 44 -6.371 1.297 -0.123 338 3HG2 VAL 44 HG21 VAL 44 -6.932 0.735 -1.695 339 H GLU 45 HN GLU 45 -5.594 -1.187 3.010 340 HA GLU 45 HA GLU 45 -4.941 -4.011 2.623 341 1HB GLU 45 HB2 GLU 45 -3.583 -1.843 3.650 342 2HB GLU 45 HB1 GLU 45 -3.985 -2.759 5.097 343 1HG GLU 45 HG2 GLU 45 -2.584 -3.847 2.627 344 2HG GLU 45 HG1 GLU 45 -1.835 -3.538 4.192 345 H LYS 46 HN LYS 46 -6.618 -2.080 5.065 346 HA LYS 46 HA LYS 46 -7.175 -4.421 6.731 347 1HB LYS 46 HB2 LYS 46 -6.941 -1.931 7.466 348 2HB LYS 46 HB1 LYS 46 -8.618 -1.794 6.951 349 1HG LYS 46 HG2 LYS 46 -8.772 -4.079 8.412 350 2HG LYS 46 HG1 LYS 46 -7.458 -3.277 9.260 351 1HD LYS 46 HD2 LYS 46 -10.166 -2.026 8.671 352 2HD LYS 46 HD1 LYS 46 -9.678 -2.691 10.225 353 1HE LYS 46 HE2 LYS 46 -8.382 -0.357 8.779 354 2HE LYS 46 HE1 LYS 46 -9.326 -0.278 10.260 355 1HZ LYS 46 HZ1 LYS 46 -7.337 -2.148 10.696 356 2HZ LYS 46 HZ3 LYS 46 -6.582 -0.829 9.937 357 3HZ LYS 46 HZ2 LYS 46 -7.464 -0.593 11.369 358 H HIS 47 HN HIS 47 -8.386 -3.396 3.849 359 HA HIS 47 HA HIS 47 -11.193 -4.161 4.444 360 1HB HIS 47 HB2 HIS 47 -10.658 -2.128 3.048 361 2HB HIS 47 HB1 HIS 47 -10.033 -3.220 1.814 362 HD1 HIS 47 HD1 HIS 47 -13.142 -1.969 3.126 363 HD2 HIS 47 HD2 HIS 47 -12.016 -5.018 0.695 364 HE1 HIS 47 HE1 HIS 47 -15.191 -2.693 2.043 365 H LEU 48 HN LEU 48 -8.363 -5.267 2.696 366 HA LEU 48 HA LEU 48 -9.380 -7.211 1.000 367 1HB LEU 48 HB2 LEU 48 -6.914 -7.054 2.674 368 2HB LEU 48 HB1 LEU 48 -7.292 -8.600 1.925 369 HG LEU 48 HG LEU 48 -7.455 -6.118 0.242 370 1HD1 LEU 48 HD11 LEU 48 -4.970 -7.387 1.352 371 2HD1 LEU 48 HD13 LEU 48 -4.947 -6.789 -0.303 372 3HD1 LEU 48 HD12 LEU 48 -5.299 -5.690 1.024 373 1HD2 LEU 48 HD21 LEU 48 -8.118 -8.469 -0.512 374 2HD2 LEU 48 HD23 LEU 48 -6.920 -7.670 -1.524 375 3HD2 LEU 48 HD22 LEU 48 -6.418 -8.902 -0.373 376 H ALA 49 HN ALA 49 -10.847 -8.750 1.324 377 HA ALA 49 HA ALA 49 -10.582 -10.708 3.432 378 1HB ALA 49 HB1 ALA 49 -12.717 -8.584 3.710 379 2HB ALA 49 HB3 ALA 49 -12.805 -10.139 4.530 380 3HB ALA 49 HB2 ALA 49 -11.485 -9.030 4.886 381 H LYS 50 HN LYS 50 -10.918 -12.318 1.982 382 HA LYS 50 HA LYS 50 -12.582 -12.390 -0.243 383 1HB LYS 50 HB2 LYS 50 -12.232 -14.728 1.644 384 2HB LYS 50 HB1 LYS 50 -12.543 -14.793 -0.086 385 1HG LYS 50 HG2 LYS 50 -10.278 -14.935 -0.295 386 2HG LYS 50 HG1 LYS 50 -10.296 -13.203 0.008 387 1HD LYS 50 HD2 LYS 50 -8.771 -13.979 1.621 388 2HD LYS 50 HD1 LYS 50 -10.268 -13.898 2.541 389 1HE LYS 50 HE2 LYS 50 -10.581 -16.380 1.700 390 2HE LYS 50 HE1 LYS 50 -8.841 -16.312 1.450 391 1HZ LYS 50 HZ3 LYS 50 -9.071 -15.272 3.901 392 2HZ LYS 50 HZ2 LYS 50 -10.353 -16.384 3.908 393 3HZ LYS 50 HZ1 LYS 50 -8.772 -16.913 3.583 394 H ALA 51 HN ALA 51 -13.527 -12.212 3.030 395 HA ALA 51 HA ALA 51 -16.114 -13.469 2.820 396 1HB ALA 51 HB3 ALA 51 -15.082 -11.347 4.718 397 2HB ALA 51 HB2 ALA 51 -16.622 -12.181 4.905 398 3HB ALA 51 HB1 ALA 51 -15.113 -13.085 5.003 Raw file had 398 H/Q atoms Start of MODEL 42 1 OH TYR 1 OH TYR 1 17.818 8.356 12.714 2 1H TYR 1 HT1 TYR 1 18.300 10.470 6.516 3 2H TYR 1 HT3 TYR 1 18.871 9.670 7.901 4 3H TYR 1 HT2 TYR 1 17.822 10.997 8.058 5 HA TYR 1 HA TYR 1 19.428 12.518 7.734 6 1HB TYR 1 HB2 TYR 1 21.499 10.451 8.271 7 2HB TYR 1 HB1 TYR 1 21.197 11.978 9.095 8 HD1 TYR 1 HD2 TYR 1 18.784 12.061 10.300 9 HD2 TYR 1 HD1 TYR 1 20.949 8.500 9.447 10 HE1 TYR 1 HE2 TYR 1 17.527 10.880 12.041 11 HE2 TYR 1 HE1 TYR 1 19.693 7.320 11.191 12 HH TYR 1 HH TYR 1 18.318 8.414 13.531 13 H ALA 2 HN ALA 2 18.784 11.304 5.236 14 HA ALA 2 HA ALA 2 21.081 12.136 3.701 15 1HB ALA 2 HB3 ALA 2 20.574 9.187 4.050 16 2HB ALA 2 HB2 ALA 2 21.372 9.812 2.611 17 3HB ALA 2 HB1 ALA 2 22.095 10.061 4.196 18 H SER 3 HN SER 3 19.583 9.494 2.259 19 HA SER 3 HA SER 3 17.516 11.219 0.963 20 1HB SER 3 HB2 SER 3 19.292 11.056 -0.656 21 2HB SER 3 HB1 SER 3 19.450 9.311 -0.377 22 HG SER 3 HG1 SER 3 17.274 9.093 -1.051 23 H LEU 4 HN LEU 4 18.300 7.941 0.145 24 HA LEU 4 HA LEU 4 15.569 7.068 0.460 25 1HB LEU 4 HB2 LEU 4 18.132 5.497 0.106 26 2HB LEU 4 HB1 LEU 4 16.521 4.793 0.031 27 HG LEU 4 HG LEU 4 16.876 7.197 -1.651 28 1HD1 LEU 4 HD11 LEU 4 18.499 4.677 -2.057 29 2HD1 LEU 4 HD13 LEU 4 18.031 5.693 -3.417 30 3HD1 LEU 4 HD12 LEU 4 19.045 6.350 -2.136 31 1HD2 LEU 4 HD22 LEU 4 14.877 5.656 -1.608 32 2HD2 LEU 4 HD21 LEU 4 15.584 5.847 -3.209 33 3HD2 LEU 4 HD23 LEU 4 15.902 4.390 -2.275 34 H GLU 5 HN GLU 5 17.446 7.989 2.832 35 HA GLU 5 HA GLU 5 17.061 5.650 4.611 36 1HB GLU 5 HB2 GLU 5 19.222 6.825 4.691 37 2HB GLU 5 HB1 GLU 5 18.398 8.322 5.119 38 1HG GLU 5 HG2 GLU 5 18.241 7.701 7.293 39 2HG GLU 5 HG1 GLU 5 17.587 6.124 6.859 40 H GLU 6 HN GLU 6 16.622 9.139 5.149 41 HA GLU 6 HA GLU 6 14.517 8.700 7.081 42 1HB GLU 6 HB2 GLU 6 16.111 10.873 6.224 43 2HB GLU 6 HB1 GLU 6 14.438 11.355 5.967 44 1HG GLU 6 HG2 GLU 6 13.897 10.706 8.300 45 2HG GLU 6 HG1 GLU 6 15.578 10.242 8.556 46 H GLN 7 HN GLN 7 12.652 7.802 6.412 47 HA GLN 7 HA GLN 7 11.448 8.733 3.846 48 1HB GLN 7 HB2 GLN 7 11.678 6.313 4.066 49 2HB GLN 7 HB1 GLN 7 10.810 6.345 5.597 50 1HG GLN 7 HG2 GLN 7 9.441 7.610 3.271 51 2HG GLN 7 HG1 GLN 7 9.573 5.854 3.244 52 1HE2 GLN 7 HE22 GLN 7 6.538 6.077 5.129 53 2HE2 GLN 7 HE21 GLN 7 7.164 5.856 3.566 54 H ASN 8 HN ASN 8 9.261 9.399 3.776 55 HA ASN 8 HA ASN 8 7.870 9.852 6.347 56 1HB ASN 8 HB2 ASN 8 8.790 12.066 4.503 57 2HB ASN 8 HB1 ASN 8 7.499 12.286 5.682 58 1HD2 ASN 8 HD22 ASN 8 11.200 12.747 6.956 59 2HD2 ASN 8 HD21 ASN 8 10.668 12.941 5.355 60 H ASN 9 HN ASN 9 7.143 11.775 3.572 61 HA ASN 9 HA ASN 9 5.043 9.867 2.684 62 1HB ASN 9 HB2 ASN 9 4.315 12.754 3.089 63 2HB ASN 9 HB1 ASN 9 3.258 11.347 3.002 64 1HD2 ASN 9 HD22 ASN 9 4.269 10.307 6.406 65 2HD2 ASN 9 HD21 ASN 9 4.214 9.605 4.862 66 H ASP 10 HN ASP 10 7.142 10.104 1.169 67 HA ASP 10 HA ASP 10 6.280 11.913 -1.047 68 1HB ASP 10 HB2 ASP 10 9.197 11.408 -0.587 69 2HB ASP 10 HB1 ASP 10 8.414 12.777 -1.372 70 H ALA 11 HN ALA 11 6.200 8.927 -0.310 71 HA ALA 11 HA ALA 11 6.641 7.956 -3.004 72 1HB ALA 11 HB2 ALA 11 8.809 7.737 -1.065 73 2HB ALA 11 HB1 ALA 11 8.310 6.165 -1.682 74 3HB ALA 11 HB3 ALA 11 8.826 7.426 -2.799 75 H LEU 12 HN LEU 12 4.865 6.738 -3.171 76 HA LEU 12 HA LEU 12 3.817 5.288 -0.832 77 1HB LEU 12 HB2 LEU 12 2.819 5.534 -3.680 78 2HB LEU 12 HB1 LEU 12 1.971 4.666 -2.406 79 HG LEU 12 HG LEU 12 2.827 7.461 -1.799 80 1HD1 LEU 12 HD11 LEU 12 0.479 6.768 -3.602 81 2HD1 LEU 12 HD13 LEU 12 0.798 8.359 -2.918 82 3HD1 LEU 12 HD12 LEU 12 1.916 7.663 -4.086 83 1HD2 LEU 12 HD23 LEU 12 1.620 5.962 -0.186 84 2HD2 LEU 12 HD22 LEU 12 0.728 7.436 -0.548 85 3HD2 LEU 12 HD21 LEU 12 0.260 5.917 -1.303 86 H SER 13 HN SER 13 2.722 3.045 -1.974 87 HA SER 13 HA SER 13 5.099 1.357 -2.245 88 1HB SER 13 HB2 SER 13 2.331 0.999 -1.427 89 2HB SER 13 HB1 SER 13 2.884 -0.296 -2.507 90 HG SER 13 HG1 SER 13 4.487 -0.777 -1.152 91 HA PRO 14 HA PRO 14 4.559 1.696 -6.764 92 1HB PRO 14 HB2 PRO 14 6.563 -0.313 -7.203 93 2HB PRO 14 HB1 PRO 14 6.688 1.425 -7.475 94 1HG PRO 14 HG2 PRO 14 7.928 -0.114 -5.368 95 2HG PRO 14 HG1 PRO 14 8.029 1.628 -5.623 96 1HD PRO 14 HD1 PRO 14 6.548 0.207 -3.582 97 2HD PRO 14 HD2 PRO 14 6.682 1.963 -3.809 98 H ALA 15 HN ALA 15 4.279 -0.999 -4.699 99 HA ALA 15 HA ALA 15 3.235 -2.765 -6.838 100 1HB ALA 15 HB3 ALA 15 4.468 -3.171 -4.281 101 2HB ALA 15 HB2 ALA 15 2.876 -3.922 -4.263 102 3HB ALA 15 HB1 ALA 15 4.048 -4.376 -5.494 103 H ILE 16 HN ILE 16 2.050 -0.281 -5.128 104 HA ILE 16 HA ILE 16 -0.422 -1.296 -4.075 105 HB ILE 16 HB ILE 16 0.698 0.995 -3.656 106 1HG1 ILE 16 HG12 ILE 16 -2.272 0.811 -4.266 107 2HG1 ILE 16 HG11 ILE 16 -1.507 0.363 -2.746 108 1HG2 ILE 16 HG21 ILE 16 0.618 1.361 -6.269 109 2HG2 ILE 16 HG23 ILE 16 -1.021 1.914 -5.939 110 3HG2 ILE 16 HG22 ILE 16 0.350 2.722 -5.186 111 1HD1 ILE 16 HD1 ILE 16 -0.541 2.867 -2.969 112 2HD1 ILE 16 HD3 ILE 16 -2.036 3.074 -3.877 113 3HD1 ILE 16 HD2 ILE 16 -2.090 2.530 -2.203 114 NH1 ARG 17 NH2 ARG 17 3.201 0.589 -12.188 115 NH2 ARG 17 NH1 ARG 17 2.285 -1.493 -12.400 116 H ARG 17 HN ARG 17 0.677 -0.801 -7.253 117 HA ARG 17 HA ARG 17 -1.934 -0.317 -8.462 118 1HB ARG 17 HB2 ARG 17 0.817 -0.930 -9.492 119 2HB ARG 17 HB1 ARG 17 -0.565 -1.049 -10.576 120 1HG ARG 17 HG2 ARG 17 -1.167 1.256 -10.184 121 2HG ARG 17 HG1 ARG 17 0.003 1.398 -8.877 122 1HD ARG 17 HD2 ARG 17 0.606 2.269 -11.313 123 2HD ARG 17 HD1 ARG 17 1.827 1.455 -10.335 124 HE ARG 17 HE ARG 17 0.200 -0.057 -12.339 125 1HH1 ARG 17 HH21 ARG 17 3.079 1.563 -11.997 126 2HH1 ARG 17 HH22 ARG 17 4.110 0.232 -12.403 127 1HH2 ARG 17 HH11 ARG 17 1.475 -2.081 -12.368 128 2HH2 ARG 17 HH12 ARG 17 3.178 -1.885 -12.618 129 NH1 ARG 18 NH1 ARG 18 4.328 -7.537 -8.628 130 NH2 ARG 18 NH2 ARG 18 3.353 -9.274 -9.747 131 H ARG 18 HN ARG 18 0.112 -3.104 -7.843 132 HA ARG 18 HA ARG 18 -1.693 -4.916 -9.290 133 1HB ARG 18 HB2 ARG 18 0.727 -5.444 -7.547 134 2HB ARG 18 HB1 ARG 18 -0.147 -6.684 -8.439 135 1HG ARG 18 HG2 ARG 18 0.427 -5.709 -10.548 136 2HG ARG 18 HG1 ARG 18 0.983 -4.221 -9.790 137 1HD ARG 18 HD2 ARG 18 2.899 -5.654 -10.451 138 2HD ARG 18 HD1 ARG 18 2.829 -5.464 -8.700 139 HE ARG 18 HE ARG 18 1.350 -7.798 -9.415 140 1HH1 ARG 18 HH11 ARG 18 4.263 -6.607 -8.266 141 2HH1 ARG 18 HH12 ARG 18 5.169 -8.064 -8.505 142 1HH2 ARG 18 HH21 ARG 18 2.558 -9.647 -10.226 143 2HH2 ARG 18 HH22 ARG 18 4.179 -9.830 -9.644 144 H LEU 19 HN LEU 19 -1.492 -3.566 -6.187 145 HA LEU 19 HA LEU 19 -2.436 -5.624 -4.503 146 1HB LEU 19 HB2 LEU 19 -1.750 -3.253 -3.856 147 2HB LEU 19 HB1 LEU 19 -3.368 -2.754 -4.337 148 HG LEU 19 HG LEU 19 -4.049 -4.828 -2.774 149 1HD1 LEU 19 HD12 LEU 19 -1.625 -5.337 -2.316 150 2HD1 LEU 19 HD11 LEU 19 -1.491 -3.770 -1.522 151 3HD1 LEU 19 HD13 LEU 19 -2.553 -5.007 -0.856 152 1HD2 LEU 19 HD23 LEU 19 -3.332 -1.997 -1.976 153 2HD2 LEU 19 HD22 LEU 19 -4.924 -2.642 -2.360 154 3HD2 LEU 19 HD21 LEU 19 -4.124 -3.108 -0.863 155 H LEU 20 HN LEU 20 -4.249 -3.417 -6.594 156 HA LEU 20 HA LEU 20 -6.848 -4.394 -5.825 157 1HB LEU 20 HB2 LEU 20 -5.795 -2.807 -8.151 158 2HB LEU 20 HB1 LEU 20 -7.463 -3.367 -8.144 159 HG LEU 20 HG LEU 20 -6.444 -2.043 -5.664 160 1HD1 LEU 20 HD13 LEU 20 -6.854 -0.714 -8.329 161 2HD1 LEU 20 HD12 LEU 20 -7.312 0.148 -6.862 162 3HD1 LEU 20 HD11 LEU 20 -5.645 -0.372 -7.095 163 1HD2 LEU 20 HD23 LEU 20 -8.779 -3.044 -6.050 164 2HD2 LEU 20 HD22 LEU 20 -8.737 -1.387 -5.456 165 3HD2 LEU 20 HD21 LEU 20 -9.056 -1.704 -7.158 166 H ALA 21 HN ALA 21 -4.629 -5.204 -8.456 167 HA ALA 21 HA ALA 21 -6.423 -7.119 -9.683 168 1HB ALA 21 HB3 ALA 21 -4.248 -5.886 -10.599 169 2HB ALA 21 HB2 ALA 21 -3.465 -7.351 -10.018 170 3HB ALA 21 HB1 ALA 21 -4.740 -7.455 -11.229 171 H GLU 22 HN GLU 22 -4.813 -7.185 -6.796 172 HA GLU 22 HA GLU 22 -4.131 -10.056 -6.862 173 1HB GLU 22 HB2 GLU 22 -2.782 -8.278 -5.618 174 2HB GLU 22 HB1 GLU 22 -4.101 -8.232 -4.454 175 1HG GLU 22 HG2 GLU 22 -2.934 -9.921 -3.438 176 2HG GLU 22 HG1 GLU 22 -3.697 -10.931 -4.663 177 H HIS 23 HN HIS 23 -6.437 -7.907 -5.247 178 HA HIS 23 HA HIS 23 -7.893 -10.283 -4.204 179 1HB HIS 23 HB2 HIS 23 -8.563 -7.390 -3.660 180 2HB HIS 23 HB1 HIS 23 -8.982 -8.804 -2.696 181 HD1 HIS 23 HD1 HIS 23 -6.809 -9.970 -1.652 182 HD2 HIS 23 HD2 HIS 23 -6.213 -6.168 -2.940 183 HE1 HIS 23 HE1 HIS 23 -4.752 -9.262 -0.576 184 H ASN 24 HN ASN 24 -8.087 -7.767 -6.566 185 HA ASN 24 HA ASN 24 -9.588 -7.543 -8.371 186 1HB ASN 24 HB2 ASN 24 -9.721 -10.189 -7.848 187 2HB ASN 24 HB1 ASN 24 -11.373 -9.725 -7.445 188 1HD2 ASN 24 HD22 ASN 24 -10.272 -9.949 -11.305 189 2HD2 ASN 24 HD21 ASN 24 -9.279 -10.481 -10.035 190 H LEU 25 HN LEU 25 -9.897 -6.123 -5.939 191 HA LEU 25 HA LEU 25 -12.865 -5.968 -5.626 192 1HB LEU 25 HB2 LEU 25 -10.546 -5.291 -3.862 193 2HB LEU 25 HB1 LEU 25 -12.039 -4.378 -3.666 194 HG LEU 25 HG LEU 25 -12.225 -7.365 -3.858 195 1HD1 LEU 25 HD13 LEU 25 -11.405 -5.838 -1.363 196 2HD1 LEU 25 HD12 LEU 25 -11.844 -7.542 -1.414 197 3HD1 LEU 25 HD11 LEU 25 -10.393 -6.982 -2.241 198 1HD2 LEU 25 HD22 LEU 25 -14.247 -5.921 -3.736 199 2HD2 LEU 25 HD21 LEU 25 -14.110 -6.955 -2.317 200 3HD2 LEU 25 HD23 LEU 25 -13.667 -5.254 -2.214 201 H ASP 26 HN ASP 26 -13.891 -3.909 -5.701 202 HA ASP 26 HA ASP 26 -12.522 -2.038 -7.549 203 1HB ASP 26 HB2 ASP 26 -15.217 -2.920 -7.192 204 2HB ASP 26 HB1 ASP 26 -15.170 -1.177 -6.938 205 H ALA 27 HN ALA 27 -11.198 -0.735 -6.364 206 HA ALA 27 HA ALA 27 -11.530 0.196 -3.751 207 1HB ALA 27 HB3 ALA 27 -10.071 1.135 -6.143 208 2HB ALA 27 HB2 ALA 27 -10.375 2.368 -4.923 209 3HB ALA 27 HB1 ALA 27 -9.496 0.904 -4.495 210 H SER 28 HN SER 28 -13.425 0.919 -6.471 211 HA SER 28 HA SER 28 -14.303 3.541 -6.095 212 1HB SER 28 HB2 SER 28 -15.677 2.863 -7.765 213 2HB SER 28 HB1 SER 28 -15.327 1.164 -7.386 214 HG SER 28 HG1 SER 28 -17.573 2.244 -6.979 215 H ALA 29 HN ALA 29 -14.904 0.751 -4.114 216 HA ALA 29 HA ALA 29 -16.979 2.164 -2.549 217 1HB ALA 29 HB2 ALA 29 -16.126 -0.606 -2.910 218 2HB ALA 29 HB1 ALA 29 -16.376 -0.197 -1.215 219 3HB ALA 29 HB3 ALA 29 -17.681 0.023 -2.376 220 H ILE 30 HN ILE 30 -13.681 0.959 -2.191 221 HA ILE 30 HA ILE 30 -13.419 1.698 0.582 222 HB ILE 30 HB ILE 30 -11.197 1.460 -1.465 223 1HG1 ILE 30 HG12 ILE 30 -12.553 -0.537 -1.655 224 2HG1 ILE 30 HG11 ILE 30 -11.121 -0.961 -0.730 225 1HG2 ILE 30 HG22 ILE 30 -11.287 1.863 1.420 226 2HG2 ILE 30 HG21 ILE 30 -10.431 0.379 1.022 227 3HG2 ILE 30 HG23 ILE 30 -9.905 1.909 0.334 228 1HD1 ILE 30 HD2 ILE 30 -12.611 -0.361 1.354 229 2HD1 ILE 30 HD1 ILE 30 -13.951 -0.573 0.234 230 3HD1 ILE 30 HD3 ILE 30 -12.852 -1.909 0.552 231 H LYS 31 HN LYS 31 -12.530 3.535 1.505 232 HA LYS 31 HA LYS 31 -12.553 5.934 -0.246 233 1HB LYS 31 HB2 LYS 31 -12.563 7.180 1.925 234 2HB LYS 31 HB1 LYS 31 -13.932 6.088 1.746 235 1HG LYS 31 HG2 LYS 31 -11.748 4.616 2.883 236 2HG LYS 31 HG1 LYS 31 -11.951 6.094 3.810 237 1HD LYS 31 HD2 LYS 31 -14.187 4.156 3.114 238 2HD LYS 31 HD1 LYS 31 -13.377 4.230 4.671 239 1HE LYS 31 HE2 LYS 31 -15.550 5.864 3.686 240 2HE LYS 31 HE1 LYS 31 -14.863 5.809 5.303 241 1HZ LYS 31 HZ1 LYS 31 -13.081 7.299 4.472 242 2HZ LYS 31 HZ3 LYS 31 -13.950 7.462 3.024 243 3HZ LYS 31 HZ2 LYS 31 -14.628 7.997 4.483 244 H GLY 32 HN GLY 32 -10.946 7.626 1.216 245 1HA GLY 32 HA2 GLY 32 -8.302 6.337 1.492 246 2HA GLY 32 HA1 GLY 32 -8.452 7.526 0.200 247 H THR 33 HN THR 33 -6.861 7.537 2.724 248 HA THR 33 HA THR 33 -7.620 10.268 3.551 249 HB THR 33 HB THR 33 -7.234 9.340 6.046 250 HG1 THR 33 HG1 THR 33 -8.408 7.196 5.839 251 1HG2 THR 33 HG21 THR 33 -9.393 10.350 5.100 252 2HG2 THR 33 HG23 THR 33 -9.822 8.725 4.575 253 3HG2 THR 33 HG22 THR 33 -9.638 9.075 6.291 254 H GLY 34 HN GLY 34 -5.626 10.762 2.474 255 1HA GLY 34 HA2 GLY 34 -3.301 10.436 4.267 256 2HA GLY 34 HA1 GLY 34 -3.117 9.795 2.636 257 H VAL 35 HN VAL 35 -1.362 11.408 2.524 258 HA VAL 35 HA VAL 35 -2.004 14.238 2.551 259 HB VAL 35 HB VAL 35 0.362 12.688 1.478 260 1HG1 VAL 35 HG12 VAL 35 -0.377 15.582 1.314 261 2HG1 VAL 35 HG11 VAL 35 1.301 15.193 1.681 262 3HG1 VAL 35 HG13 VAL 35 0.565 14.605 0.193 263 1HG2 VAL 35 HG23 VAL 35 -0.021 12.787 3.968 264 2HG2 VAL 35 HG22 VAL 35 1.477 13.561 3.460 265 3HG2 VAL 35 HG21 VAL 35 0.072 14.542 3.866 266 H GLY 36 HN GLY 36 -2.990 15.361 0.999 267 1HA GLY 36 HA2 GLY 36 -3.595 16.048 -1.181 268 2HA GLY 36 HA1 GLY 36 -2.525 14.807 -1.826 269 H GLY 37 HN GLY 37 -4.975 14.043 0.524 270 1HA GLY 37 HA2 GLY 37 -6.743 12.493 0.365 271 2HA GLY 37 HA1 GLY 37 -7.216 13.478 -1.016 272 NH1 ARG 38 NH1 ARG 38 -5.126 9.820 -5.811 273 NH2 ARG 38 NH2 ARG 38 -5.358 12.092 -5.761 274 H ARG 38 HN ARG 38 -4.501 11.253 -0.420 275 HA ARG 38 HA ARG 38 -5.107 9.952 -3.035 276 1HB ARG 38 HB2 ARG 38 -2.780 10.932 -2.396 277 2HB ARG 38 HB1 ARG 38 -2.617 9.480 -1.416 278 1HG ARG 38 HG2 ARG 38 -1.804 8.597 -3.374 279 2HG ARG 38 HG1 ARG 38 -3.515 8.374 -3.726 280 1HD ARG 38 HD2 ARG 38 -1.659 10.545 -4.704 281 2HD ARG 38 HD1 ARG 38 -2.733 9.509 -5.643 282 HE ARG 38 HE ARG 38 -3.621 11.826 -3.987 283 1HH1 ARG 38 HH11 ARG 38 -4.626 9.004 -5.520 284 2HH1 ARG 38 HH12 ARG 38 -5.922 9.732 -6.409 285 1HH2 ARG 38 HH21 ARG 38 -5.034 12.979 -5.433 286 2HH2 ARG 38 HH22 ARG 38 -6.158 12.043 -6.359 287 H LEU 39 HN LEU 39 -5.177 7.670 -3.190 288 HA LEU 39 HA LEU 39 -6.304 6.382 -0.818 289 1HB LEU 39 HB2 LEU 39 -7.335 5.850 -2.923 290 2HB LEU 39 HB1 LEU 39 -5.788 5.435 -3.647 291 HG LEU 39 HG LEU 39 -5.586 3.454 -2.271 292 1HD1 LEU 39 HD11 LEU 39 -7.919 4.678 -0.786 293 2HD1 LEU 39 HD13 LEU 39 -7.569 2.958 -0.669 294 3HD1 LEU 39 HD12 LEU 39 -6.376 4.137 -0.136 295 1HD2 LEU 39 HD22 LEU 39 -7.373 3.642 -4.231 296 2HD2 LEU 39 HD21 LEU 39 -7.273 2.185 -3.247 297 3HD2 LEU 39 HD23 LEU 39 -8.514 3.388 -2.913 298 H THR 40 HN THR 40 -4.951 5.673 0.718 299 HA THR 40 HA THR 40 -2.213 4.842 0.063 300 HB THR 40 HB THR 40 -1.938 4.624 2.504 301 HG1 THR 40 HG1 THR 40 -4.584 5.297 2.944 302 1HG2 THR 40 HG22 THR 40 -2.126 6.995 1.619 303 2HG2 THR 40 HG21 THR 40 -3.857 6.919 1.937 304 3HG2 THR 40 HG23 THR 40 -2.711 6.825 3.272 305 NH1 ARG 41 NH1 ARG 41 2.293 -3.487 1.428 306 NH2 ARG 41 NH2 ARG 41 1.128 -5.125 0.340 307 H ARG 41 HN ARG 41 -1.613 2.760 1.584 308 HA ARG 41 HA ARG 41 -3.178 0.564 0.340 309 1HB ARG 41 HB2 ARG 41 -0.662 0.667 0.144 310 2HB ARG 41 HB1 ARG 41 -0.578 0.377 1.878 311 1HG ARG 41 HG2 ARG 41 -1.762 -1.747 1.622 312 2HG ARG 41 HG1 ARG 41 -1.999 -1.442 -0.095 313 1HD ARG 41 HD2 ARG 41 0.173 -1.976 -0.623 314 2HD ARG 41 HD1 ARG 41 0.810 -1.287 0.868 315 HE ARG 41 HE ARG 41 -0.688 -3.626 1.522 316 1HH1 ARG 41 HH11 ARG 41 2.296 -2.595 1.879 317 2HH1 ARG 41 HH12 ARG 41 3.139 -4.013 1.353 318 1HH2 ARG 41 HH21 ARG 41 0.260 -5.460 -0.023 319 2HH2 ARG 41 HH22 ARG 41 1.956 -5.678 0.247 320 H GLU 42 HN GLU 42 -2.711 2.111 3.350 321 HA GLU 42 HA GLU 42 -3.478 -0.189 4.989 322 1HB GLU 42 HB2 GLU 42 -3.282 2.757 5.658 323 2HB GLU 42 HB1 GLU 42 -3.545 1.473 6.831 324 1HG GLU 42 HG2 GLU 42 -1.393 0.548 6.479 325 2HG GLU 42 HG1 GLU 42 -1.189 1.386 4.942 326 H ASP 43 HN ASP 43 -5.163 1.618 2.870 327 HA ASP 43 HA ASP 43 -7.608 1.885 4.520 328 1HB ASP 43 HB2 ASP 43 -6.764 2.839 1.805 329 2HB ASP 43 HB1 ASP 43 -8.481 2.741 2.186 330 H VAL 44 HN VAL 44 -6.243 -0.106 2.013 331 HA VAL 44 HA VAL 44 -8.807 -1.446 1.462 332 HB VAL 44 HB VAL 44 -5.983 -1.887 0.475 333 1HG1 VAL 44 HG12 VAL 44 -8.474 -3.538 0.188 334 2HG1 VAL 44 HG11 VAL 44 -7.388 -3.409 -1.190 335 3HG1 VAL 44 HG13 VAL 44 -6.801 -4.066 0.335 336 1HG2 VAL 44 HG21 VAL 44 -7.667 0.039 -0.268 337 2HG2 VAL 44 HG23 VAL 44 -6.693 -0.811 -1.464 338 3HG2 VAL 44 HG22 VAL 44 -8.377 -1.261 -1.220 339 H GLU 45 HN GLU 45 -5.696 -2.245 2.966 340 HA GLU 45 HA GLU 45 -6.056 -4.917 3.613 341 1HB GLU 45 HB2 GLU 45 -4.216 -3.094 4.312 342 2HB GLU 45 HB1 GLU 45 -5.099 -3.176 5.832 343 1HG GLU 45 HG2 GLU 45 -3.865 -5.515 4.335 344 2HG GLU 45 HG1 GLU 45 -3.316 -4.846 5.870 345 H LYS 46 HN LYS 46 -7.640 -2.141 5.035 346 HA LYS 46 HA LYS 46 -8.851 -3.665 7.210 347 1HB LYS 46 HB2 LYS 46 -8.573 -0.924 6.502 348 2HB LYS 46 HB1 LYS 46 -10.296 -1.251 6.642 349 1HG LYS 46 HG2 LYS 46 -9.960 -2.222 8.873 350 2HG LYS 46 HG1 LYS 46 -8.220 -1.999 8.730 351 1HD LYS 46 HD2 LYS 46 -9.955 0.399 8.308 352 2HD LYS 46 HD1 LYS 46 -9.767 -0.186 9.957 353 1HE LYS 46 HE2 LYS 46 -7.337 0.139 8.211 354 2HE LYS 46 HE1 LYS 46 -8.035 1.549 8.996 355 1HZ LYS 46 HZ1 LYS 46 -7.842 -0.569 10.843 356 2HZ LYS 46 HZ3 LYS 46 -6.333 -0.331 10.100 357 3HZ LYS 46 HZ2 LYS 46 -7.105 0.960 10.890 358 H HIS 47 HN HIS 47 -9.243 -4.444 4.317 359 HA HIS 47 HA HIS 47 -12.228 -4.635 4.428 360 1HB HIS 47 HB2 HIS 47 -11.106 -3.014 2.649 361 2HB HIS 47 HB1 HIS 47 -10.851 -4.522 1.776 362 HD1 HIS 47 HD1 HIS 47 -13.678 -2.715 3.360 363 HD2 HIS 47 HD2 HIS 47 -13.051 -5.430 0.410 364 HE1 HIS 47 HE1 HIS 47 -15.851 -3.024 2.325 365 H LEU 48 HN LEU 48 -9.339 -6.232 4.419 366 HA LEU 48 HA LEU 48 -10.322 -8.580 2.900 367 1HB LEU 48 HB2 LEU 48 -7.688 -8.288 4.357 368 2HB LEU 48 HB1 LEU 48 -8.090 -9.442 3.091 369 HG LEU 48 HG LEU 48 -7.953 -6.424 2.765 370 1HD1 LEU 48 HD13 LEU 48 -5.759 -7.656 2.971 371 2HD1 LEU 48 HD12 LEU 48 -6.223 -8.612 1.567 372 3HD1 LEU 48 HD11 LEU 48 -5.985 -6.874 1.409 373 1HD2 LEU 48 HD22 LEU 48 -8.876 -8.676 0.999 374 2HD2 LEU 48 HD21 LEU 48 -9.576 -7.074 1.208 375 3HD2 LEU 48 HD23 LEU 48 -8.102 -7.276 0.266 376 H ALA 49 HN ALA 49 -9.316 -10.691 4.210 377 HA ALA 49 HA ALA 49 -10.220 -10.556 7.029 378 1HB ALA 49 HB1 ALA 49 -11.984 -11.369 5.065 379 2HB ALA 49 HB3 ALA 49 -11.316 -12.894 5.638 380 3HB ALA 49 HB2 ALA 49 -12.099 -11.796 6.770 381 H LYS 50 HN LYS 50 -10.302 -13.318 7.469 382 HA LYS 50 HA LYS 50 -7.413 -13.912 7.387 383 1HB LYS 50 HB2 LYS 50 -8.519 -16.050 8.646 384 2HB LYS 50 HB1 LYS 50 -8.089 -14.556 9.469 385 1HG LYS 50 HG2 LYS 50 -10.345 -13.709 9.268 386 2HG LYS 50 HG1 LYS 50 -10.804 -15.034 8.204 387 1HD LYS 50 HD2 LYS 50 -11.010 -16.529 9.936 388 2HD LYS 50 HD1 LYS 50 -9.674 -15.822 10.838 389 1HE LYS 50 HE2 LYS 50 -11.850 -15.430 11.973 390 2HE LYS 50 HE1 LYS 50 -11.091 -13.919 11.487 391 1HZ LYS 50 HZ3 LYS 50 -13.153 -15.328 9.891 392 2HZ LYS 50 HZ2 LYS 50 -13.484 -14.056 10.966 393 3HZ LYS 50 HZ1 LYS 50 -12.513 -13.782 9.600 394 H ALA 51 HN ALA 51 -6.604 -14.974 5.695 395 HA ALA 51 HA ALA 51 -8.076 -17.324 4.645 396 1HB ALA 51 HB3 ALA 51 -7.124 -15.018 2.927 397 2HB ALA 51 HB2 ALA 51 -7.688 -16.562 2.297 398 3HB ALA 51 HB1 ALA 51 -8.794 -15.515 3.180 Raw file had 398 H/Q atoms Start of MODEL 43 1 OH TYR 1 OH TYR 1 17.061 10.271 -18.244 2 1H TYR 1 HT3 TYR 1 19.250 10.063 -10.177 3 2H TYR 1 HT2 TYR 1 20.171 9.550 -11.509 4 3H TYR 1 HT1 TYR 1 20.104 11.198 -11.106 5 HA TYR 1 HA TYR 1 18.586 11.247 -12.748 6 1HB TYR 1 HB2 TYR 1 18.896 8.494 -12.668 7 2HB TYR 1 HB1 TYR 1 17.184 8.714 -12.313 8 HD1 TYR 1 HD2 TYR 1 15.700 9.787 -13.953 9 HD2 TYR 1 HD1 TYR 1 19.825 9.212 -14.818 10 HE1 TYR 1 HE2 TYR 1 15.270 10.261 -16.320 11 HE2 TYR 1 HE1 TYR 1 19.395 9.686 -17.185 12 HH TYR 1 HH TYR 1 16.754 9.462 -18.658 13 H ALA 2 HN ALA 2 16.291 11.688 -12.778 14 HA ALA 2 HA ALA 2 15.294 12.360 -10.116 15 1HB ALA 2 HB2 ALA 2 14.001 12.637 -12.844 16 2HB ALA 2 HB1 ALA 2 13.384 13.341 -11.352 17 3HB ALA 2 HB3 ALA 2 14.926 13.881 -12.010 18 H SER 3 HN SER 3 15.459 9.808 -9.807 19 HA SER 3 HA SER 3 12.695 8.895 -9.624 20 1HB SER 3 HB2 SER 3 13.620 8.345 -12.038 21 2HB SER 3 HB1 SER 3 14.441 7.020 -11.189 22 HG SER 3 HG1 SER 3 11.741 7.479 -11.594 23 H LEU 4 HN LEU 4 15.757 9.055 -8.521 24 HA LEU 4 HA LEU 4 15.306 6.781 -6.646 25 1HB LEU 4 HB2 LEU 4 17.707 7.284 -8.374 26 2HB LEU 4 HB1 LEU 4 17.915 6.518 -6.804 27 HG LEU 4 HG LEU 4 15.740 5.476 -8.576 28 1HD1 LEU 4 HD11 LEU 4 18.698 5.251 -9.082 29 2HD1 LEU 4 HD13 LEU 4 17.651 3.886 -9.455 30 3HD1 LEU 4 HD12 LEU 4 17.388 5.438 -10.243 31 1HD2 LEU 4 HD23 LEU 4 16.162 4.620 -6.264 32 2HD2 LEU 4 HD22 LEU 4 16.380 3.373 -7.488 33 3HD2 LEU 4 HD21 LEU 4 17.785 4.148 -6.763 34 H GLU 5 HN GLU 5 15.514 9.947 -6.888 35 HA GLU 5 HA GLU 5 16.280 10.334 -4.126 36 1HB GLU 5 HB2 GLU 5 18.535 10.090 -5.002 37 2HB GLU 5 HB1 GLU 5 18.204 11.263 -6.272 38 1HG GLU 5 HG2 GLU 5 18.289 13.066 -4.821 39 2HG GLU 5 HG1 GLU 5 17.722 12.119 -3.446 40 H GLU 6 HN GLU 6 14.443 11.540 -3.869 41 HA GLU 6 HA GLU 6 14.526 14.303 -4.721 42 1HB GLU 6 HB2 GLU 6 13.585 12.724 -6.697 43 2HB GLU 6 HB1 GLU 6 12.090 13.000 -5.810 44 1HG GLU 6 HG2 GLU 6 12.249 14.794 -7.396 45 2HG GLU 6 HG1 GLU 6 12.697 15.492 -5.842 46 H GLN 7 HN GLN 7 12.527 15.483 -4.017 47 HA GLN 7 HA GLN 7 11.909 15.058 -1.341 48 1HB GLN 7 HB2 GLN 7 9.957 16.487 -1.672 49 2HB GLN 7 HB1 GLN 7 11.297 17.093 -2.638 50 1HG GLN 7 HG2 GLN 7 10.329 15.630 -4.548 51 2HG GLN 7 HG1 GLN 7 8.869 15.549 -3.565 52 1HE2 GLN 7 HE22 GLN 7 9.992 19.352 -4.662 53 2HE2 GLN 7 HE21 GLN 7 11.165 18.275 -4.075 54 H ASN 8 HN ASN 8 10.650 13.688 -0.215 55 HA ASN 8 HA ASN 8 9.146 11.935 0.225 56 1HB ASN 8 HB2 ASN 8 7.811 12.393 -2.419 57 2HB ASN 8 HB1 ASN 8 7.088 12.019 -0.857 58 1HD2 ASN 8 HD22 ASN 8 8.089 15.590 0.103 59 2HD2 ASN 8 HD21 ASN 8 8.786 14.100 0.520 60 H ASN 9 HN ASN 9 11.519 11.102 -0.721 61 HA ASN 9 HA ASN 9 11.364 9.505 -3.118 62 1HB ASN 9 HB2 ASN 9 13.539 10.137 -2.324 63 2HB ASN 9 HB1 ASN 9 13.229 9.436 -0.737 64 1HD2 ASN 9 HD22 ASN 9 14.890 6.550 -1.917 65 2HD2 ASN 9 HD21 ASN 9 14.899 7.839 -0.812 66 H ASP 10 HN ASP 10 10.325 9.033 0.129 67 HA ASP 10 HA ASP 10 10.107 6.101 -0.204 68 1HB ASP 10 HB2 ASP 10 9.337 6.110 2.126 69 2HB ASP 10 HB1 ASP 10 10.820 7.048 1.979 70 H ALA 11 HN ALA 11 8.602 7.285 -2.102 71 HA ALA 11 HA ALA 11 5.905 7.897 -1.335 72 1HB ALA 11 HB1 ALA 11 7.010 8.400 -3.569 73 2HB ALA 11 HB3 ALA 11 6.770 6.703 -3.976 74 3HB ALA 11 HB2 ALA 11 5.380 7.739 -3.670 75 H LEU 12 HN LEU 12 4.450 6.163 -3.072 76 HA LEU 12 HA LEU 12 4.192 3.852 -1.260 77 1HB LEU 12 HB2 LEU 12 2.574 4.680 -3.683 78 2HB LEU 12 HB1 LEU 12 2.170 3.352 -2.602 79 HG LEU 12 HG LEU 12 2.696 6.005 -1.339 80 1HD1 LEU 12 HD12 LEU 12 0.151 5.338 -2.861 81 2HD1 LEU 12 HD11 LEU 12 0.360 6.722 -1.792 82 3HD1 LEU 12 HD13 LEU 12 1.294 6.610 -3.281 83 1HD2 LEU 12 HD23 LEU 12 2.079 3.836 -0.143 84 2HD2 LEU 12 HD22 LEU 12 1.042 5.212 0.222 85 3HD2 LEU 12 HD21 LEU 12 0.493 3.968 -0.897 86 H SER 13 HN SER 13 3.454 1.766 -2.689 87 HA SER 13 HA SER 13 5.885 1.128 -4.230 88 1HB SER 13 HB2 SER 13 4.478 -0.314 -2.350 89 2HB SER 13 HB1 SER 13 3.954 -1.049 -3.877 90 HG SER 13 HG1 SER 13 6.593 -0.609 -2.944 91 HA PRO 14 HA PRO 14 3.723 1.466 -8.128 92 1HB PRO 14 HB2 PRO 14 5.111 -0.637 -9.444 93 2HB PRO 14 HB1 PRO 14 5.463 1.090 -9.531 94 1HG PRO 14 HG2 PRO 14 6.937 -1.004 -8.096 95 2HG PRO 14 HG1 PRO 14 7.411 0.670 -8.386 96 1HD PRO 14 HD1 PRO 14 6.542 -0.441 -5.908 97 2HD PRO 14 HD2 PRO 14 6.805 1.275 -6.276 98 H ALA 15 HN ALA 15 4.037 -1.517 -6.401 99 HA ALA 15 HA ALA 15 2.123 -2.981 -8.070 100 1HB ALA 15 HB2 ALA 15 3.574 -3.578 -5.501 101 2HB ALA 15 HB1 ALA 15 2.295 -4.637 -6.090 102 3HB ALA 15 HB3 ALA 15 3.737 -4.370 -7.065 103 H ILE 16 HN ILE 16 1.777 -0.576 -5.813 104 HA ILE 16 HA ILE 16 -0.422 -1.544 -4.244 105 HB ILE 16 HB ILE 16 0.984 0.579 -3.865 106 1HG1 ILE 16 HG12 ILE 16 -2.043 0.533 -3.668 107 2HG1 ILE 16 HG11 ILE 16 -0.887 0.084 -2.420 108 1HG2 ILE 16 HG23 ILE 16 0.360 1.344 -6.286 109 2HG2 ILE 16 HG22 ILE 16 -1.146 1.885 -5.548 110 3HG2 ILE 16 HG21 ILE 16 0.391 2.551 -5.003 111 1HD1 ILE 16 HD2 ILE 16 -0.017 2.537 -2.690 112 2HD1 ILE 16 HD1 ILE 16 -1.575 2.832 -3.451 113 3HD1 ILE 16 HD3 ILE 16 -1.499 2.266 -1.786 114 NH1 ARG 17 NH1 ARG 17 1.250 4.786 -10.084 115 NH2 ARG 17 NH2 ARG 17 2.748 3.976 -8.560 116 H ARG 17 HN ARG 17 -0.190 -0.320 -7.482 117 HA ARG 17 HA ARG 17 -3.076 0.140 -7.738 118 1HB ARG 17 HB2 ARG 17 -0.914 0.012 -9.860 119 2HB ARG 17 HB1 ARG 17 -2.558 0.591 -10.104 120 1HG ARG 17 HG2 ARG 17 -1.876 2.641 -9.451 121 2HG ARG 17 HG1 ARG 17 -1.577 1.982 -7.847 122 1HD ARG 17 HD2 ARG 17 0.697 1.247 -8.637 123 2HD ARG 17 HD1 ARG 17 0.389 2.078 -10.160 124 HE ARG 17 HE ARG 17 0.162 3.670 -7.666 125 1HH1 ARG 17 HH11 ARG 17 0.313 4.814 -10.433 126 2HH1 ARG 17 HH12 ARG 17 1.965 5.326 -10.528 127 1HH2 ARG 17 HH21 ARG 17 2.934 3.397 -7.766 128 2HH2 ARG 17 HH22 ARG 17 3.488 4.503 -8.979 129 NH1 ARG 18 NH1 ARG 18 3.088 -4.385 -10.107 130 NH2 ARG 18 NH2 ARG 18 3.532 -6.182 -11.447 131 H ARG 18 HN ARG 18 -0.759 -2.373 -8.517 132 HA ARG 18 HA ARG 18 -2.778 -3.959 -9.961 133 1HB ARG 18 HB2 ARG 18 0.142 -4.205 -9.390 134 2HB ARG 18 HB1 ARG 18 -0.754 -5.678 -9.740 135 1HG ARG 18 HG2 ARG 18 -1.338 -4.965 -11.899 136 2HG ARG 18 HG1 ARG 18 -1.105 -3.266 -11.505 137 1HD ARG 18 HD2 ARG 18 0.719 -4.530 -12.934 138 2HD ARG 18 HD1 ARG 18 1.231 -3.413 -11.671 139 HE ARG 18 HE ARG 18 0.935 -6.265 -10.917 140 1HH1 ARG 18 HH11 ARG 18 2.418 -3.758 -9.710 141 2HH1 ARG 18 HH12 ARG 18 4.059 -4.282 -9.890 142 1HH2 ARG 18 HH21 ARG 18 3.195 -6.901 -12.054 143 2HH2 ARG 18 HH22 ARG 18 4.511 -6.109 -11.253 144 H LEU 19 HN LEU 19 -1.926 -3.441 -6.760 145 HA LEU 19 HA LEU 19 -2.220 -6.085 -5.674 146 1HB LEU 19 HB2 LEU 19 -1.291 -4.003 -4.506 147 2HB LEU 19 HB1 LEU 19 -2.966 -3.529 -4.248 148 HG LEU 19 HG LEU 19 -3.090 -6.104 -3.407 149 1HD1 LEU 19 HD12 LEU 19 -0.650 -6.423 -3.817 150 2HD1 LEU 19 HD11 LEU 19 -0.307 -5.127 -2.675 151 3HD1 LEU 19 HD13 LEU 19 -1.062 -6.618 -2.116 152 1HD2 LEU 19 HD23 LEU 19 -2.201 -3.668 -1.825 153 2HD2 LEU 19 HD22 LEU 19 -3.859 -4.196 -2.102 154 3HD2 LEU 19 HD21 LEU 19 -2.784 -5.159 -1.091 155 H LEU 20 HN LEU 20 -4.526 -3.374 -5.848 156 HA LEU 20 HA LEU 20 -6.782 -4.687 -4.812 157 1HB LEU 20 HB2 LEU 20 -6.654 -2.646 -7.047 158 2HB LEU 20 HB1 LEU 20 -8.120 -3.091 -6.182 159 HG LEU 20 HG LEU 20 -5.787 -2.342 -4.494 160 1HD1 LEU 20 HD13 LEU 20 -7.331 -0.353 -6.192 161 2HD1 LEU 20 HD12 LEU 20 -6.335 0.096 -4.811 162 3HD1 LEU 20 HD11 LEU 20 -5.594 -0.640 -6.230 163 1HD2 LEU 20 HD22 LEU 20 -8.081 -2.948 -3.646 164 2HD2 LEU 20 HD21 LEU 20 -7.553 -1.346 -3.143 165 3HD2 LEU 20 HD23 LEU 20 -8.710 -1.519 -4.458 166 H ALA 21 HN ALA 21 -5.244 -5.033 -7.906 167 HA ALA 21 HA ALA 21 -7.486 -6.453 -9.133 168 1HB ALA 21 HB3 ALA 21 -4.884 -5.449 -9.958 169 2HB ALA 21 HB2 ALA 21 -5.169 -7.075 -10.569 170 3HB ALA 21 HB1 ALA 21 -6.309 -5.784 -10.937 171 H GLU 22 HN GLU 22 -4.521 -7.284 -7.456 172 HA GLU 22 HA GLU 22 -4.547 -10.092 -8.069 173 1HB GLU 22 HB2 GLU 22 -2.609 -8.762 -7.107 174 2HB GLU 22 HB1 GLU 22 -3.441 -8.823 -5.558 175 1HG GLU 22 HG2 GLU 22 -3.537 -11.463 -6.425 176 2HG GLU 22 HG1 GLU 22 -1.940 -10.928 -6.944 177 H HIS 23 HN HIS 23 -6.124 -8.137 -5.641 178 HA HIS 23 HA HIS 23 -7.175 -10.544 -4.272 179 1HB HIS 23 HB2 HIS 23 -7.666 -7.615 -3.667 180 2HB HIS 23 HB1 HIS 23 -8.059 -8.982 -2.625 181 HD1 HIS 23 HD1 HIS 23 -5.637 -10.495 -2.455 182 HD2 HIS 23 HD2 HIS 23 -5.378 -6.457 -2.755 183 HE1 HIS 23 HE1 HIS 23 -3.435 -9.947 -1.595 184 H ASN 24 HN ASN 24 -7.920 -9.291 -7.044 185 HA ASN 24 HA ASN 24 -9.881 -9.064 -8.322 186 1HB ASN 24 HB2 ASN 24 -10.738 -11.023 -6.184 187 2HB ASN 24 HB1 ASN 24 -11.765 -10.597 -7.550 188 1HD2 ASN 24 HD22 ASN 24 -8.215 -12.101 -8.875 189 2HD2 ASN 24 HD21 ASN 24 -8.261 -10.698 -7.922 190 H LEU 25 HN LEU 25 -9.487 -6.928 -6.634 191 HA LEU 25 HA LEU 25 -12.303 -6.201 -5.973 192 1HB LEU 25 HB2 LEU 25 -9.898 -6.016 -4.173 193 2HB LEU 25 HB1 LEU 25 -11.245 -4.901 -3.978 194 HG LEU 25 HG LEU 25 -11.824 -7.840 -4.202 195 1HD1 LEU 25 HD12 LEU 25 -10.847 -6.396 -1.716 196 2HD1 LEU 25 HD11 LEU 25 -11.597 -7.989 -1.709 197 3HD1 LEU 25 HD13 LEU 25 -10.053 -7.746 -2.518 198 1HD2 LEU 25 HD21 LEU 25 -13.444 -5.703 -3.990 199 2HD2 LEU 25 HD23 LEU 25 -13.844 -7.245 -3.243 200 3HD2 LEU 25 HD22 LEU 25 -13.125 -5.960 -2.279 201 H ASP 26 HN ASP 26 -12.706 -3.919 -5.989 202 HA ASP 26 HA ASP 26 -10.707 -2.395 -7.620 203 1HB ASP 26 HB2 ASP 26 -13.439 -2.946 -8.101 204 2HB ASP 26 HB1 ASP 26 -13.342 -1.237 -7.686 205 H ALA 27 HN ALA 27 -10.037 -0.435 -6.897 206 HA ALA 27 HA ALA 27 -10.503 0.261 -4.135 207 1HB ALA 27 HB1 ALA 27 -8.935 1.347 -6.400 208 2HB ALA 27 HB3 ALA 27 -9.397 2.514 -5.165 209 3HB ALA 27 HB2 ALA 27 -8.459 1.091 -4.724 210 H SER 28 HN SER 28 -12.145 0.979 -7.052 211 HA SER 28 HA SER 28 -13.255 3.518 -6.542 212 1HB SER 28 HB2 SER 28 -13.833 1.288 -8.290 213 2HB SER 28 HB1 SER 28 -15.341 1.986 -7.668 214 HG SER 28 HG1 SER 28 -14.772 3.315 -9.308 215 H ALA 29 HN ALA 29 -13.792 0.518 -4.955 216 HA ALA 29 HA ALA 29 -16.277 1.490 -3.665 217 1HB ALA 29 HB2 ALA 29 -14.798 -1.148 -3.542 218 2HB ALA 29 HB1 ALA 29 -16.230 -0.795 -2.578 219 3HB ALA 29 HB3 ALA 29 -16.336 -0.823 -4.335 220 H ILE 30 HN ILE 30 -12.907 1.305 -3.121 221 HA ILE 30 HA ILE 30 -13.223 1.611 -0.185 222 HB ILE 30 HB ILE 30 -10.678 1.474 -1.825 223 1HG1 ILE 30 HG12 ILE 30 -11.915 -0.588 -2.170 224 2HG1 ILE 30 HG11 ILE 30 -10.607 -0.926 -1.050 225 1HG2 ILE 30 HG23 ILE 30 -11.265 1.881 1.010 226 2HG2 ILE 30 HG22 ILE 30 -10.233 0.480 0.754 227 3HG2 ILE 30 HG21 ILE 30 -9.742 2.058 0.151 228 1HD1 ILE 30 HD3 ILE 30 -12.416 -0.362 0.793 229 2HD1 ILE 30 HD2 ILE 30 -13.561 -0.694 -0.501 230 3HD1 ILE 30 HD1 ILE 30 -12.434 -1.942 0.020 231 H LYS 31 HN LYS 31 -13.119 3.545 0.779 232 HA LYS 31 HA LYS 31 -12.577 5.913 -0.908 233 1HB LYS 31 HB2 LYS 31 -14.569 5.851 0.580 234 2HB LYS 31 HB1 LYS 31 -13.502 5.755 1.972 235 1HG LYS 31 HG2 LYS 31 -13.205 7.997 1.951 236 2HG LYS 31 HG1 LYS 31 -12.617 7.924 0.296 237 1HD LYS 31 HD2 LYS 31 -15.584 7.868 0.932 238 2HD LYS 31 HD1 LYS 31 -14.704 9.375 0.725 239 1HE LYS 31 HE2 LYS 31 -14.708 7.153 -1.340 240 2HE LYS 31 HE1 LYS 31 -15.796 8.533 -1.391 241 1HZ LYS 31 HZ3 LYS 31 -13.245 9.540 -1.012 242 2HZ LYS 31 HZ2 LYS 31 -13.116 8.367 -2.233 243 3HZ LYS 31 HZ1 LYS 31 -14.211 9.653 -2.404 244 H GLY 32 HN GLY 32 -10.702 6.974 -0.877 245 1HA GLY 32 HA2 GLY 32 -8.683 6.206 1.164 246 2HA GLY 32 HA1 GLY 32 -8.336 7.020 -0.358 247 H THR 33 HN THR 33 -8.146 7.537 2.777 248 HA THR 33 HA THR 33 -9.310 10.268 2.786 249 HB THR 33 HB THR 33 -8.465 10.143 5.265 250 HG1 THR 33 HG1 THR 33 -7.939 8.047 5.844 251 1HG2 THR 33 HG22 THR 33 -10.673 8.600 3.970 252 2HG2 THR 33 HG21 THR 33 -10.247 8.122 5.609 253 3HG2 THR 33 HG23 THR 33 -10.763 9.772 5.280 254 H GLY 34 HN GLY 34 -6.348 9.156 4.352 255 1HA GLY 34 HA2 GLY 34 -4.235 10.190 4.441 256 2HA GLY 34 HA1 GLY 34 -4.402 10.263 2.688 257 H VAL 35 HN VAL 35 -3.172 12.283 2.917 258 HA VAL 35 HA VAL 35 -3.877 14.570 4.323 259 HB VAL 35 HB VAL 35 -3.182 14.787 1.404 260 1HG1 VAL 35 HG11 VAL 35 -3.480 16.818 2.856 261 2HG1 VAL 35 HG13 VAL 35 -2.178 16.226 3.884 262 3HG1 VAL 35 HG12 VAL 35 -1.848 16.666 2.211 263 1HG2 VAL 35 HG23 VAL 35 -1.512 13.678 3.666 264 2HG2 VAL 35 HG22 VAL 35 -1.722 13.029 2.042 265 3HG2 VAL 35 HG21 VAL 35 -0.760 14.482 2.292 266 H GLY 36 HN GLY 36 -5.457 13.209 1.509 267 1HA GLY 36 HA2 GLY 36 -8.000 14.205 1.975 268 2HA GLY 36 HA1 GLY 36 -7.203 15.497 1.083 269 H GLY 37 HN GLY 37 -6.542 12.081 0.632 270 1HA GLY 37 HA2 GLY 37 -8.203 11.177 -1.300 271 2HA GLY 37 HA1 GLY 37 -7.267 12.358 -2.214 272 NH1 ARG 38 NH2 ARG 38 1.846 12.199 -0.916 273 NH2 ARG 38 NH1 ARG 38 1.680 11.331 -3.023 274 H ARG 38 HN ARG 38 -4.958 11.660 -0.306 275 HA ARG 38 HA ARG 38 -3.613 9.844 -2.052 276 1HB ARG 38 HB2 ARG 38 -3.080 10.977 0.658 277 2HB ARG 38 HB1 ARG 38 -2.119 9.598 0.141 278 1HG ARG 38 HG2 ARG 38 -2.508 11.958 -1.700 279 2HG ARG 38 HG1 ARG 38 -1.277 12.010 -0.444 280 1HD ARG 38 HD2 ARG 38 -1.298 9.507 -2.031 281 2HD ARG 38 HD1 ARG 38 -0.872 10.952 -2.944 282 HE ARG 38 HE ARG 38 0.647 9.867 -0.636 283 1HH1 ARG 38 HH21 ARG 38 1.552 12.190 0.039 284 2HH1 ARG 38 HH22 ARG 38 2.535 12.856 -1.221 285 1HH2 ARG 38 HH11 ARG 38 1.262 10.669 -3.646 286 2HH2 ARG 38 HH12 ARG 38 2.367 11.973 -3.363 287 H LEU 39 HN LEU 39 -4.462 7.859 -2.373 288 HA LEU 39 HA LEU 39 -5.802 6.321 -0.346 289 1HB LEU 39 HB2 LEU 39 -6.192 5.962 -2.755 290 2HB LEU 39 HB1 LEU 39 -4.530 5.427 -2.952 291 HG LEU 39 HG LEU 39 -4.956 3.525 -1.409 292 1HD1 LEU 39 HD11 LEU 39 -7.593 4.943 -1.161 293 2HD1 LEU 39 HD13 LEU 39 -7.565 3.187 -1.031 294 3HD1 LEU 39 HD12 LEU 39 -6.626 4.168 0.091 295 1HD2 LEU 39 HD21 LEU 39 -5.584 3.603 -3.981 296 2HD2 LEU 39 HD23 LEU 39 -6.047 2.218 -3.000 297 3HD2 LEU 39 HD22 LEU 39 -7.230 3.469 -3.369 298 H THR 40 HN THR 40 -4.798 5.563 1.414 299 HA THR 40 HA THR 40 -1.940 4.772 1.231 300 HB THR 40 HB THR 40 -2.051 4.737 3.737 301 HG1 THR 40 HG1 THR 40 -4.712 5.608 3.264 302 1HG2 THR 40 HG22 THR 40 -2.443 7.044 2.089 303 2HG2 THR 40 HG21 THR 40 -3.522 7.206 3.470 304 3HG2 THR 40 HG23 THR 40 -1.792 7.004 3.724 305 NH1 ARG 41 NH2 ARG 41 -0.110 -1.662 7.160 306 NH2 ARG 41 NH1 ARG 41 1.708 -0.560 6.324 307 H ARG 41 HN ARG 41 -1.822 2.913 3.269 308 HA ARG 41 HA ARG 41 -3.106 0.583 1.946 309 1HB ARG 41 HB2 ARG 41 -0.661 0.521 2.347 310 2HB ARG 41 HB1 ARG 41 -0.952 0.679 4.076 311 1HG ARG 41 HG2 ARG 41 -2.590 -1.450 3.003 312 2HG ARG 41 HG1 ARG 41 -0.907 -1.713 2.559 313 1HD ARG 41 HD2 ARG 41 -1.825 -1.066 5.381 314 2HD ARG 41 HD1 ARG 41 -1.521 -2.701 4.797 315 HE ARG 41 HE ARG 41 0.842 -1.554 4.208 316 1HH1 ARG 41 HH21 ARG 41 -0.952 -2.174 6.993 317 2HH1 ARG 41 HH22 ARG 41 0.186 -1.479 8.097 318 1HH2 ARG 41 HH11 ARG 41 2.229 -0.246 5.530 319 2HH2 ARG 41 HH12 ARG 41 2.035 -0.358 7.247 320 H GLU 42 HN GLU 42 -3.017 2.317 4.983 321 HA GLU 42 HA GLU 42 -4.405 0.367 6.569 322 1HB GLU 42 HB2 GLU 42 -4.218 3.378 6.814 323 2HB GLU 42 HB1 GLU 42 -4.948 2.342 8.034 324 1HG GLU 42 HG2 GLU 42 -2.818 1.096 8.252 325 2HG GLU 42 HG1 GLU 42 -2.087 2.135 7.032 326 H ASP 43 HN ASP 43 -5.439 1.864 3.858 327 HA ASP 43 HA ASP 43 -8.234 2.260 4.776 328 1HB ASP 43 HB2 ASP 43 -6.720 2.967 2.274 329 2HB ASP 43 HB1 ASP 43 -8.482 2.958 2.277 330 H VAL 44 HN VAL 44 -6.416 0.422 2.343 331 HA VAL 44 HA VAL 44 -8.776 -1.202 1.693 332 HB VAL 44 HB VAL 44 -5.946 -1.797 0.838 333 1HG1 VAL 44 HG12 VAL 44 -7.773 -3.402 0.288 334 2HG1 VAL 44 HG11 VAL 44 -8.651 -2.103 -0.513 335 3HG1 VAL 44 HG13 VAL 44 -7.107 -2.650 -1.159 336 1HG2 VAL 44 HG21 VAL 44 -7.840 0.350 -0.160 337 2HG2 VAL 44 HG23 VAL 44 -6.168 0.544 0.358 338 3HG2 VAL 44 HG22 VAL 44 -6.531 -0.289 -1.151 339 H GLU 45 HN GLU 45 -6.357 -1.238 4.043 340 HA GLU 45 HA GLU 45 -6.044 -4.100 4.346 341 1HB GLU 45 HB2 GLU 45 -4.489 -2.293 5.249 342 2HB GLU 45 HB1 GLU 45 -5.687 -2.018 6.508 343 1HG GLU 45 HG2 GLU 45 -5.540 -4.609 6.871 344 2HG GLU 45 HG1 GLU 45 -4.014 -4.475 6.002 345 H LYS 46 HN LYS 46 -8.105 -1.666 5.884 346 HA LYS 46 HA LYS 46 -9.376 -3.583 7.661 347 1HB LYS 46 HB2 LYS 46 -10.706 -1.783 8.394 348 2HB LYS 46 HB1 LYS 46 -9.194 -1.011 7.927 349 1HG LYS 46 HG2 LYS 46 -10.362 -0.833 5.563 350 2HG LYS 46 HG1 LYS 46 -11.840 -1.009 6.501 351 1HD LYS 46 HD2 LYS 46 -11.023 0.875 7.981 352 2HD LYS 46 HD1 LYS 46 -9.702 1.117 6.842 353 1HE LYS 46 HE2 LYS 46 -11.103 2.444 5.662 354 2HE LYS 46 HE1 LYS 46 -11.988 0.986 5.230 355 1HZ LYS 46 HZ3 LYS 46 -12.966 1.472 7.656 356 2HZ LYS 46 HZ2 LYS 46 -12.653 3.058 7.137 357 3HZ LYS 46 HZ1 LYS 46 -13.668 2.050 6.222 358 H HIS 47 HN HIS 47 -9.378 -3.860 4.592 359 HA HIS 47 HA HIS 47 -12.298 -4.485 4.369 360 1HB HIS 47 HB2 HIS 47 -11.842 -2.497 3.020 361 2HB HIS 47 HB1 HIS 47 -10.501 -3.319 2.226 362 HD1 HIS 47 HD1 HIS 47 -14.083 -3.029 2.078 363 HD2 HIS 47 HD2 HIS 47 -11.294 -5.547 0.544 364 HE1 HIS 47 HE1 HIS 47 -15.238 -4.243 0.321 365 H LEU 48 HN LEU 48 -9.083 -5.109 3.001 366 HA LEU 48 HA LEU 48 -9.589 -7.396 1.503 367 1HB LEU 48 HB2 LEU 48 -7.260 -6.495 3.143 368 2HB LEU 48 HB1 LEU 48 -7.242 -8.135 2.506 369 HG LEU 48 HG LEU 48 -7.996 -5.882 0.671 370 1HD1 LEU 48 HD12 LEU 48 -5.164 -6.653 1.458 371 2HD1 LEU 48 HD11 LEU 48 -5.581 -5.608 0.104 372 3HD1 LEU 48 HD13 LEU 48 -5.931 -5.095 1.752 373 1HD2 LEU 48 HD23 LEU 48 -7.914 -8.528 0.287 374 2HD2 LEU 48 HD22 LEU 48 -7.446 -7.407 -0.988 375 3HD2 LEU 48 HD21 LEU 48 -6.210 -8.188 -0.006 376 H ALA 49 HN ALA 49 -10.898 -9.017 2.117 377 HA ALA 49 HA ALA 49 -11.154 -9.888 4.871 378 1HB ALA 49 HB3 ALA 49 -12.752 -10.110 2.703 379 2HB ALA 49 HB2 ALA 49 -12.015 -11.708 2.692 380 3HB ALA 49 HB1 ALA 49 -12.900 -11.158 4.110 381 H LYS 50 HN LYS 50 -11.213 -12.652 4.665 382 HA LYS 50 HA LYS 50 -8.696 -13.661 3.600 383 1HB LYS 50 HB2 LYS 50 -8.524 -12.391 6.064 384 2HB LYS 50 HB1 LYS 50 -8.648 -14.094 6.487 385 1HG LYS 50 HG2 LYS 50 -6.813 -14.600 4.877 386 2HG LYS 50 HG1 LYS 50 -6.664 -12.881 4.533 387 1HD LYS 50 HD2 LYS 50 -6.278 -12.521 7.018 388 2HD LYS 50 HD1 LYS 50 -6.181 -14.270 7.185 389 1HE LYS 50 HE2 LYS 50 -4.445 -12.635 5.306 390 2HE LYS 50 HE1 LYS 50 -3.935 -13.181 6.898 391 1HZ LYS 50 HZ2 LYS 50 -4.867 -15.007 4.759 392 2HZ LYS 50 HZ1 LYS 50 -3.234 -14.630 5.033 393 3HZ LYS 50 HZ3 LYS 50 -4.133 -15.432 6.231 394 H ALA 51 HN ALA 51 -11.754 -14.118 4.152 395 HA ALA 51 HA ALA 51 -11.487 -17.049 4.264 396 1HB ALA 51 HB2 ALA 51 -13.015 -15.475 6.349 397 2HB ALA 51 HB1 ALA 51 -13.221 -17.205 6.091 398 3HB ALA 51 HB3 ALA 51 -11.666 -16.574 6.624 Raw file had 398 H/Q atoms Start of MODEL 44 1 OH TYR 1 OH TYR 1 29.430 7.314 -7.683 2 1H TYR 1 HT2 TYR 1 23.266 7.739 -2.477 3 2H TYR 1 HT1 TYR 1 24.157 6.335 -2.130 4 3H TYR 1 HT3 TYR 1 24.964 7.793 -2.458 5 HA TYR 1 HA TYR 1 24.522 7.718 -4.700 6 1HB TYR 1 HB2 TYR 1 25.464 5.300 -3.461 7 2HB TYR 1 HB1 TYR 1 24.533 4.890 -4.900 8 HD1 TYR 1 HD1 TYR 1 27.178 7.282 -3.757 9 HD2 TYR 1 HD2 TYR 1 25.575 5.042 -6.998 10 HE1 TYR 1 HE1 TYR 1 29.051 7.990 -5.172 11 HE2 TYR 1 HE2 TYR 1 27.449 5.749 -8.413 12 HH TYR 1 HH TYR 1 29.211 8.169 -8.061 13 H ALA 2 HN ALA 2 23.420 6.100 -6.436 14 HA ALA 2 HA ALA 2 20.658 5.446 -5.590 15 1HB ALA 2 HB3 ALA 2 21.336 7.477 -7.730 16 2HB ALA 2 HB2 ALA 2 19.736 6.768 -7.526 17 3HB ALA 2 HB1 ALA 2 20.430 7.761 -6.248 18 H SER 3 HN SER 3 21.320 3.290 -6.054 19 HA SER 3 HA SER 3 22.224 2.605 -8.754 20 1HB SER 3 HB2 SER 3 22.905 1.323 -6.678 21 2HB SER 3 HB1 SER 3 21.245 0.701 -6.604 22 HG SER 3 HG1 SER 3 21.567 -0.418 -8.378 23 H LEU 4 HN LEU 4 20.387 0.101 -8.291 24 HA LEU 4 HA LEU 4 18.387 0.897 -10.222 25 1HB LEU 4 HB2 LEU 4 18.603 -1.577 -8.489 26 2HB LEU 4 HB1 LEU 4 17.453 -1.379 -9.806 27 HG LEU 4 HG LEU 4 20.335 -0.837 -10.399 28 1HD1 LEU 4 HD12 LEU 4 19.125 -3.592 -9.996 29 2HD1 LEU 4 HD11 LEU 4 20.619 -3.305 -10.881 30 3HD1 LEU 4 HD13 LEU 4 20.523 -2.919 -9.166 31 1HD2 LEU 4 HD21 LEU 4 18.254 -0.667 -11.969 32 2HD2 LEU 4 HD23 LEU 4 19.696 -1.471 -12.582 33 3HD2 LEU 4 HD22 LEU 4 18.333 -2.425 -12.005 34 H GLU 5 HN GLU 5 18.236 0.073 -6.768 35 HA GLU 5 HA GLU 5 15.444 1.061 -6.664 36 1HB GLU 5 HB2 GLU 5 16.577 -1.048 -5.435 37 2HB GLU 5 HB1 GLU 5 16.846 0.174 -4.197 38 1HG GLU 5 HG2 GLU 5 14.706 -0.637 -3.644 39 2HG GLU 5 HG1 GLU 5 14.326 0.783 -4.616 40 H GLU 6 HN GLU 6 15.252 3.211 -6.478 41 HA GLU 6 HA GLU 6 17.287 4.727 -4.940 42 1HB GLU 6 HB2 GLU 6 16.739 5.674 -7.089 43 2HB GLU 6 HB1 GLU 6 15.016 5.596 -6.740 44 1HG GLU 6 HG2 GLU 6 15.156 7.317 -5.105 45 2HG GLU 6 HG1 GLU 6 16.907 7.170 -4.981 46 H GLN 7 HN GLN 7 16.756 6.025 -3.170 47 HA GLN 7 HA GLN 7 14.421 5.090 -1.645 48 1HB GLN 7 HB2 GLN 7 16.362 7.236 -0.792 49 2HB GLN 7 HB1 GLN 7 15.408 6.164 0.227 50 1HG GLN 7 HG2 GLN 7 17.302 4.894 0.310 51 2HG GLN 7 HG1 GLN 7 16.832 4.367 -1.304 52 1HE2 GLN 7 HE22 GLN 7 19.032 7.179 -2.615 53 2HE2 GLN 7 HE21 GLN 7 17.345 6.988 -2.571 54 H ASN 8 HN ASN 8 12.538 5.979 -2.309 55 HA ASN 8 HA ASN 8 12.191 8.870 -1.956 56 1HB ASN 8 HB2 ASN 8 13.023 8.615 -4.318 57 2HB ASN 8 HB1 ASN 8 11.592 7.646 -4.660 58 1HD2 ASN 8 HD22 ASN 8 10.510 10.984 -5.627 59 2HD2 ASN 8 HD21 ASN 8 11.430 9.690 -6.229 60 H ASN 9 HN ASN 9 10.971 5.687 -2.461 61 HA ASN 9 HA ASN 9 8.151 6.456 -2.397 62 1HB ASN 9 HB2 ASN 9 9.236 3.701 -1.819 63 2HB ASN 9 HB1 ASN 9 7.685 4.138 -2.532 64 1HD2 ASN 9 HD22 ASN 9 9.001 4.583 -5.806 65 2HD2 ASN 9 HD21 ASN 9 7.685 4.900 -4.781 66 H ASP 10 HN ASP 10 8.576 7.798 -0.385 67 HA ASP 10 HA ASP 10 8.771 6.215 2.100 68 1HB ASP 10 HB2 ASP 10 9.011 8.301 3.234 69 2HB ASP 10 HB1 ASP 10 9.920 8.475 1.734 70 H ALA 11 HN ALA 11 6.394 7.404 0.028 71 HA ALA 11 HA ALA 11 4.314 7.396 2.168 72 1HB ALA 11 HB2 ALA 11 4.363 8.463 -0.655 73 2HB ALA 11 HB1 ALA 11 2.864 8.303 0.255 74 3HB ALA 11 HB3 ALA 11 4.141 9.363 0.842 75 H LEU 12 HN LEU 12 3.701 6.710 -1.195 76 HA LEU 12 HA LEU 12 2.308 4.240 -0.474 77 1HB LEU 12 HB2 LEU 12 2.892 5.464 -3.187 78 2HB LEU 12 HB1 LEU 12 1.795 4.120 -2.892 79 HG LEU 12 HG LEU 12 1.350 6.564 -1.244 80 1HD1 LEU 12 HD11 LEU 12 0.705 6.418 -4.210 81 2HD1 LEU 12 HD13 LEU 12 0.081 7.639 -3.106 82 3HD1 LEU 12 HD12 LEU 12 1.806 7.559 -3.447 83 1HD2 LEU 12 HD22 LEU 12 -0.013 4.371 -1.296 84 2HD2 LEU 12 HD21 LEU 12 -0.921 5.875 -1.405 85 3HD2 LEU 12 HD23 LEU 12 -0.614 4.925 -2.856 86 H SER 13 HN SER 13 2.810 2.454 -2.422 87 HA SER 13 HA SER 13 5.720 2.082 -2.659 88 1HB SER 13 HB2 SER 13 5.917 0.625 -0.931 89 2HB SER 13 HB1 SER 13 4.187 0.806 -0.580 90 HG SER 13 HG1 SER 13 4.190 -1.205 -1.292 91 HA PRO 14 HA PRO 14 4.770 0.009 -6.420 92 1HB PRO 14 HB2 PRO 14 6.310 -2.368 -6.038 93 2HB PRO 14 HB1 PRO 14 6.761 -0.926 -6.949 94 1HG PRO 14 HG2 PRO 14 7.748 -1.795 -4.340 95 2HG PRO 14 HG1 PRO 14 8.311 -0.443 -5.323 96 1HD PRO 14 HD1 PRO 14 6.782 -0.289 -2.914 97 2HD PRO 14 HD2 PRO 14 7.203 1.045 -4.001 98 H ALA 15 HN ALA 15 4.926 -2.263 -3.690 99 HA ALA 15 HA ALA 15 3.337 -4.343 -4.663 100 1HB ALA 15 HB2 ALA 15 4.272 -3.480 -2.120 101 2HB ALA 15 HB1 ALA 15 2.557 -3.842 -1.952 102 3HB ALA 15 HB3 ALA 15 3.660 -5.071 -2.562 103 H ILE 16 HN ILE 16 2.396 -1.123 -4.093 104 HA ILE 16 HA ILE 16 -0.404 -1.591 -3.518 105 HB ILE 16 HB ILE 16 1.035 0.574 -3.211 106 1HG1 ILE 16 HG12 ILE 16 -1.797 0.658 -4.307 107 2HG1 ILE 16 HG11 ILE 16 -1.361 0.365 -2.627 108 1HG2 ILE 16 HG21 ILE 16 1.468 0.520 -5.787 109 2HG2 ILE 16 HG23 ILE 16 -0.144 1.219 -5.906 110 3HG2 ILE 16 HG22 ILE 16 1.121 2.069 -5.025 111 1HD1 ILE 16 HD1 ILE 16 -0.046 2.636 -2.872 112 2HD1 ILE 16 HD3 ILE 16 -1.141 2.904 -4.225 113 3HD1 ILE 16 HD2 ILE 16 -1.786 2.667 -2.603 114 NH1 ARG 17 NH1 ARG 17 2.307 2.632 -8.688 115 NH2 ARG 17 NH2 ARG 17 4.361 2.086 -9.528 116 H ARG 17 HN ARG 17 1.349 -2.279 -6.209 117 HA ARG 17 HA ARG 17 -0.838 -1.620 -8.119 118 1HB ARG 17 HB2 ARG 17 2.036 -2.470 -8.465 119 2HB ARG 17 HB1 ARG 17 0.898 -2.502 -9.806 120 1HG ARG 17 HG2 ARG 17 0.393 -0.094 -9.405 121 2HG ARG 17 HG1 ARG 17 1.588 -0.076 -8.112 122 1HD ARG 17 HD2 ARG 17 3.370 -0.624 -9.683 123 2HD ARG 17 HD1 ARG 17 2.204 -0.835 -10.988 124 HE ARG 17 HE ARG 17 2.124 1.517 -11.218 125 1HH1 ARG 17 HH11 ARG 17 1.314 2.518 -8.713 126 2HH1 ARG 17 HH12 ARG 17 2.723 3.252 -8.023 127 1HH2 ARG 17 HH21 ARG 17 4.907 1.563 -10.182 128 2HH2 ARG 17 HH22 ARG 17 4.811 2.697 -8.876 129 NH1 ARG 18 NH1 ARG 18 6.131 -7.610 -7.330 130 NH2 ARG 18 NH2 ARG 18 6.812 -6.658 -9.293 131 H ARG 18 HN ARG 18 1.134 -4.351 -7.019 132 HA ARG 18 HA ARG 18 -0.489 -6.294 -8.470 133 1HB ARG 18 HB2 ARG 18 1.525 -6.733 -6.247 134 2HB ARG 18 HB1 ARG 18 0.895 -7.966 -7.333 135 1HG ARG 18 HG2 ARG 18 1.919 -6.898 -9.252 136 2HG ARG 18 HG1 ARG 18 2.377 -5.497 -8.290 137 1HD ARG 18 HD2 ARG 18 3.781 -7.037 -6.857 138 2HD ARG 18 HD1 ARG 18 3.438 -8.327 -8.007 139 HE ARG 18 HE ARG 18 4.413 -6.247 -9.577 140 1HH1 ARG 18 HH11 ARG 18 5.384 -7.868 -6.717 141 2HH1 ARG 18 HH12 ARG 18 7.077 -7.811 -7.077 142 1HH2 ARG 18 HH21 ARG 18 6.575 -6.201 -10.151 143 2HH2 ARG 18 HH22 ARG 18 7.769 -6.842 -9.072 144 H LEU 19 HN LEU 19 -1.406 -4.409 -6.123 145 HA LEU 19 HA LEU 19 -2.535 -6.428 -4.283 146 1HB LEU 19 HB2 LEU 19 -1.599 -4.162 -3.548 147 2HB LEU 19 HB1 LEU 19 -3.044 -3.450 -4.256 148 HG LEU 19 HG LEU 19 -4.187 -5.423 -2.791 149 1HD1 LEU 19 HD11 LEU 19 -1.892 -6.082 -1.945 150 2HD1 LEU 19 HD13 LEU 19 -1.801 -4.513 -1.150 151 3HD1 LEU 19 HD12 LEU 19 -3.037 -5.673 -0.671 152 1HD2 LEU 19 HD21 LEU 19 -3.311 -2.700 -1.766 153 2HD2 LEU 19 HD23 LEU 19 -4.761 -3.023 -2.711 154 3HD2 LEU 19 HD22 LEU 19 -4.609 -3.670 -1.080 155 H LEU 20 HN LEU 20 -3.756 -3.831 -6.390 156 HA LEU 20 HA LEU 20 -6.508 -4.748 -6.150 157 1HB LEU 20 HB2 LEU 20 -5.081 -2.666 -7.769 158 2HB LEU 20 HB1 LEU 20 -6.723 -3.123 -8.208 159 HG LEU 20 HG LEU 20 -6.146 -2.552 -5.324 160 1HD1 LEU 20 HD11 LEU 20 -6.389 -0.484 -7.528 161 2HD1 LEU 20 HD13 LEU 20 -6.689 -0.116 -5.833 162 3HD1 LEU 20 HD12 LEU 20 -5.091 -0.641 -6.351 163 1HD2 LEU 20 HD23 LEU 20 -8.379 -3.314 -6.545 164 2HD2 LEU 20 HD22 LEU 20 -8.438 -2.132 -5.240 165 3HD2 LEU 20 HD21 LEU 20 -8.504 -1.597 -6.916 166 H ALA 21 HN ALA 21 -3.856 -5.827 -7.893 167 HA ALA 21 HA ALA 21 -5.491 -6.862 -10.146 168 1HB ALA 21 HB1 ALA 21 -2.586 -6.466 -9.637 169 2HB ALA 21 HB3 ALA 21 -3.037 -7.808 -10.684 170 3HB ALA 21 HB2 ALA 21 -3.519 -6.166 -11.100 171 H GLU 22 HN GLU 22 -4.428 -7.804 -7.098 172 HA GLU 22 HA GLU 22 -4.374 -10.692 -7.788 173 1HB GLU 22 HB2 GLU 22 -2.624 -9.824 -6.281 174 2HB GLU 22 HB1 GLU 22 -3.863 -9.286 -5.153 175 1HG GLU 22 HG2 GLU 22 -4.472 -11.484 -4.575 176 2HG GLU 22 HG1 GLU 22 -3.794 -12.162 -6.053 177 H HIS 23 HN HIS 23 -6.159 -8.387 -5.783 178 HA HIS 23 HA HIS 23 -8.201 -10.489 -5.232 179 1HB HIS 23 HB2 HIS 23 -8.312 -7.757 -4.016 180 2HB HIS 23 HB1 HIS 23 -8.786 -9.307 -3.324 181 HD1 HIS 23 HD1 HIS 23 -6.375 -10.872 -3.374 182 HD2 HIS 23 HD2 HIS 23 -6.099 -6.881 -2.694 183 HE1 HIS 23 HE1 HIS 23 -4.237 -10.576 -2.264 184 H ASN 24 HN ASN 24 -7.758 -7.324 -6.687 185 HA ASN 24 HA ASN 24 -9.146 -6.106 -8.140 186 1HB ASN 24 HB2 ASN 24 -9.452 -8.830 -8.801 187 2HB ASN 24 HB1 ASN 24 -11.080 -8.159 -8.774 188 1HD2 ASN 24 HD22 ASN 24 -10.159 -5.624 -11.291 189 2HD2 ASN 24 HD21 ASN 24 -10.882 -5.652 -9.756 190 H LEU 25 HN LEU 25 -10.179 -4.686 -6.815 191 HA LEU 25 HA LEU 25 -12.915 -5.460 -5.927 192 1HB LEU 25 HB2 LEU 25 -10.662 -4.478 -4.224 193 2HB LEU 25 HB1 LEU 25 -12.291 -3.937 -3.842 194 HG LEU 25 HG LEU 25 -11.865 -6.857 -4.368 195 1HD1 LEU 25 HD11 LEU 25 -10.970 -5.333 -1.914 196 2HD1 LEU 25 HD13 LEU 25 -11.421 -7.033 -1.828 197 3HD1 LEU 25 HD12 LEU 25 -10.070 -6.530 -2.838 198 1HD2 LEU 25 HD21 LEU 25 -14.120 -5.822 -3.946 199 2HD2 LEU 25 HD23 LEU 25 -13.689 -7.046 -2.758 200 3HD2 LEU 25 HD22 LEU 25 -13.553 -5.338 -2.351 201 H ASP 26 HN ASP 26 -14.040 -3.364 -5.063 202 HA ASP 26 HA ASP 26 -13.629 -1.307 -7.167 203 1HB ASP 26 HB2 ASP 26 -15.915 -1.847 -5.257 204 2HB ASP 26 HB1 ASP 26 -15.873 -0.474 -6.360 205 H ALA 27 HN ALA 27 -13.136 0.801 -6.712 206 HA ALA 27 HA ALA 27 -12.017 1.330 -4.048 207 1HB ALA 27 HB1 ALA 27 -12.192 3.088 -6.510 208 2HB ALA 27 HB3 ALA 27 -11.274 3.464 -5.055 209 3HB ALA 27 HB2 ALA 27 -10.814 2.089 -6.055 210 H SER 28 HN SER 28 -14.690 2.475 -6.045 211 HA SER 28 HA SER 28 -15.580 4.635 -4.480 212 1HB SER 28 HB2 SER 28 -17.903 3.251 -5.359 213 2HB SER 28 HB1 SER 28 -17.086 4.597 -6.177 214 HG SER 28 HG1 SER 28 -15.683 3.111 -7.125 215 H ALA 29 HN ALA 29 -15.838 1.209 -3.907 216 HA ALA 29 HA ALA 29 -17.831 1.421 -1.803 217 1HB ALA 29 HB1 ALA 29 -17.407 -0.668 -3.113 218 2HB ALA 29 HB3 ALA 29 -15.846 -0.811 -2.311 219 3HB ALA 29 HB2 ALA 29 -17.331 -0.922 -1.372 220 H ILE 30 HN ILE 30 -14.384 1.715 -1.990 221 HA ILE 30 HA ILE 30 -14.015 1.444 0.914 222 HB ILE 30 HB ILE 30 -12.052 2.405 -1.186 223 1HG1 ILE 30 HG12 ILE 30 -12.829 0.178 -1.793 224 2HG1 ILE 30 HG11 ILE 30 -11.210 0.037 -1.127 225 1HG2 ILE 30 HG23 ILE 30 -11.900 1.869 1.730 226 2HG2 ILE 30 HG22 ILE 30 -10.586 1.194 0.777 227 3HG2 ILE 30 HG21 ILE 30 -10.910 2.923 0.728 228 1HD1 ILE 30 HD3 ILE 30 -12.489 -0.347 1.156 229 2HD1 ILE 30 HD2 ILE 30 -13.841 -0.753 0.108 230 3HD1 ILE 30 HD1 ILE 30 -12.344 -1.673 0.011 231 H LYS 31 HN LYS 31 -13.973 3.082 2.350 232 HA LYS 31 HA LYS 31 -14.578 5.795 1.340 233 1HB LYS 31 HB2 LYS 31 -14.459 4.748 4.180 234 2HB LYS 31 HB1 LYS 31 -15.073 6.322 3.687 235 1HG LYS 31 HG2 LYS 31 -16.634 4.918 2.104 236 2HG LYS 31 HG1 LYS 31 -16.258 3.597 3.203 237 1HD LYS 31 HD2 LYS 31 -16.859 5.344 5.076 238 2HD LYS 31 HD1 LYS 31 -17.702 6.176 3.773 239 1HE LYS 31 HE2 LYS 31 -18.161 3.335 4.731 240 2HE LYS 31 HE1 LYS 31 -19.287 4.683 4.829 241 1HZ LYS 31 HZ2 LYS 31 -18.535 4.437 2.168 242 2HZ LYS 31 HZ1 LYS 31 -18.896 2.871 2.720 243 3HZ LYS 31 HZ3 LYS 31 -20.051 4.109 2.859 244 H GLY 32 HN GLY 32 -12.555 6.425 0.516 245 1HA GLY 32 HA2 GLY 32 -10.084 6.217 1.932 246 2HA GLY 32 HA1 GLY 32 -10.408 7.370 0.640 247 H THR 33 HN THR 33 -10.204 6.885 4.047 248 HA THR 33 HA THR 33 -11.436 9.385 4.842 249 HB THR 33 HB THR 33 -10.265 8.900 7.054 250 HG1 THR 33 HG1 THR 33 -8.714 7.646 5.395 251 1HG2 THR 33 HG22 THR 33 -11.788 6.696 5.626 252 2HG2 THR 33 HG21 THR 33 -11.256 6.520 7.295 253 3HG2 THR 33 HG23 THR 33 -12.397 7.790 6.865 254 H GLY 34 HN GLY 34 -8.560 8.670 3.281 255 1HA GLY 34 HA2 GLY 34 -6.590 10.308 4.339 256 2HA GLY 34 HA1 GLY 34 -6.829 10.124 2.604 257 H VAL 35 HN VAL 35 -5.913 12.505 3.753 258 HA VAL 35 HA VAL 35 -8.007 14.413 4.221 259 HB VAL 35 HB VAL 35 -5.191 14.848 3.188 260 1HG1 VAL 35 HG11 VAL 35 -7.346 16.698 4.228 261 2HG1 VAL 35 HG13 VAL 35 -5.642 17.136 4.318 262 3HG1 VAL 35 HG12 VAL 35 -6.398 16.851 2.752 263 1HG2 VAL 35 HG21 VAL 35 -5.953 13.778 5.599 264 2HG2 VAL 35 HG23 VAL 35 -4.479 14.708 5.356 265 3HG2 VAL 35 HG22 VAL 35 -5.925 15.496 5.979 266 H GLY 36 HN GLY 36 -9.492 15.040 2.795 267 1HA GLY 36 HA2 GLY 36 -10.172 16.142 0.766 268 2HA GLY 36 HA1 GLY 36 -8.650 15.659 0.023 269 H GLY 37 HN GLY 37 -9.527 12.949 1.487 270 1HA GLY 37 HA2 GLY 37 -11.009 11.142 0.905 271 2HA GLY 37 HA1 GLY 37 -11.542 12.066 -0.496 272 NH1 ARG 38 NH2 ARG 38 -6.536 15.542 -1.792 273 NH2 ARG 38 NH1 ARG 38 -5.612 16.592 -3.599 274 H ARG 38 HN ARG 38 -8.170 12.007 -0.006 275 HA ARG 38 HA ARG 38 -7.726 10.609 -2.502 276 1HB ARG 38 HB2 ARG 38 -5.954 11.699 -0.335 277 2HB ARG 38 HB1 ARG 38 -5.273 10.676 -1.594 278 1HG ARG 38 HG2 ARG 38 -5.983 12.181 -3.325 279 2HG ARG 38 HG1 ARG 38 -6.996 13.090 -2.210 280 1HD ARG 38 HD2 ARG 38 -4.995 13.832 -0.972 281 2HD ARG 38 HD1 ARG 38 -3.967 12.888 -2.050 282 HE ARG 38 HE ARG 38 -4.234 14.571 -3.695 283 1HH1 ARG 38 HH21 ARG 38 -6.557 14.751 -1.180 284 2HH1 ARG 38 HH22 ARG 38 -7.170 16.302 -1.650 285 1HH2 ARG 38 HH11 ARG 38 -4.943 16.589 -4.342 286 2HH2 ARG 38 HH12 ARG 38 -6.231 17.371 -3.488 287 H LEU 39 HN LEU 39 -8.077 8.480 -2.659 288 HA LEU 39 HA LEU 39 -8.153 6.627 -0.525 289 1HB LEU 39 HB2 LEU 39 -9.072 6.195 -2.796 290 2HB LEU 39 HB1 LEU 39 -7.434 6.083 -3.422 291 HG LEU 39 HG LEU 39 -6.988 4.170 -1.886 292 1HD1 LEU 39 HD11 LEU 39 -9.757 4.885 -0.986 293 2HD1 LEU 39 HD13 LEU 39 -9.301 3.184 -0.984 294 3HD1 LEU 39 HD12 LEU 39 -8.380 4.344 -0.032 295 1HD2 LEU 39 HD21 LEU 39 -7.855 3.787 -4.191 296 2HD2 LEU 39 HD23 LEU 39 -8.391 2.540 -3.070 297 3HD2 LEU 39 HD22 LEU 39 -9.498 3.819 -3.557 298 H THR 40 HN THR 40 -6.654 5.061 0.195 299 HA THR 40 HA THR 40 -3.804 5.532 -0.566 300 HB THR 40 HB THR 40 -3.215 5.318 1.896 301 HG1 THR 40 HG1 THR 40 -6.004 5.733 2.190 302 1HG2 THR 40 HG21 THR 40 -5.226 7.501 1.217 303 2HG2 THR 40 HG23 THR 40 -4.139 7.527 2.602 304 3HG2 THR 40 HG22 THR 40 -3.487 7.616 0.969 305 NH1 ARG 41 NH1 ARG 41 1.132 -1.179 2.578 306 NH2 ARG 41 NH2 ARG 41 1.983 -3.064 1.606 307 H ARG 41 HN ARG 41 -2.576 3.714 1.008 308 HA ARG 41 HA ARG 41 -3.641 1.172 -0.086 309 1HB ARG 41 HB2 ARG 41 -1.244 1.808 -0.436 310 2HB ARG 41 HB1 ARG 41 -1.003 1.693 1.303 311 1HG ARG 41 HG2 ARG 41 -1.721 -0.671 1.252 312 2HG ARG 41 HG1 ARG 41 -1.985 -0.558 -0.484 313 1HD ARG 41 HD2 ARG 41 0.301 -0.430 -0.958 314 2HD ARG 41 HD1 ARG 41 0.697 0.210 0.636 315 HE ARG 41 HE ARG 41 -0.024 -2.650 0.132 316 1HH1 ARG 41 HH11 ARG 41 0.498 -0.407 2.537 317 2HH1 ARG 41 HH12 ARG 41 1.735 -1.290 3.368 318 1HH2 ARG 41 HH21 ARG 41 1.986 -3.705 0.839 319 2HH2 ARG 41 HH22 ARG 41 2.600 -3.207 2.380 320 H GLU 42 HN GLU 42 -3.062 2.797 2.938 321 HA GLU 42 HA GLU 42 -3.391 0.438 4.602 322 1HB GLU 42 HB2 GLU 42 -3.645 3.379 5.280 323 2HB GLU 42 HB1 GLU 42 -3.571 2.073 6.456 324 1HG GLU 42 HG2 GLU 42 -1.350 1.399 5.456 325 2HG GLU 42 HG1 GLU 42 -1.416 2.854 4.465 326 H ASP 43 HN ASP 43 -5.500 1.472 2.551 327 HA ASP 43 HA ASP 43 -7.833 1.099 4.390 328 1HB ASP 43 HB2 ASP 43 -7.544 3.052 2.100 329 2HB ASP 43 HB1 ASP 43 -9.095 2.645 2.830 330 H VAL 44 HN VAL 44 -6.202 0.202 1.536 331 HA VAL 44 HA VAL 44 -8.604 -1.212 0.472 332 HB VAL 44 HB VAL 44 -5.885 -0.769 -0.788 333 1HG1 VAL 44 HG13 VAL 44 -8.484 -1.951 -1.821 334 2HG1 VAL 44 HG12 VAL 44 -7.141 -1.490 -2.861 335 3HG1 VAL 44 HG11 VAL 44 -6.935 -2.774 -1.673 336 1HG2 VAL 44 HG21 VAL 44 -7.381 1.272 -0.406 337 2HG2 VAL 44 HG23 VAL 44 -6.947 0.956 -2.083 338 3HG2 VAL 44 HG22 VAL 44 -8.543 0.511 -1.487 339 H GLU 45 HN GLU 45 -5.348 -1.742 1.687 340 HA GLU 45 HA GLU 45 -5.419 -4.614 1.166 341 1HB GLU 45 HB2 GLU 45 -3.292 -3.334 1.236 342 2HB GLU 45 HB1 GLU 45 -3.561 -3.010 2.944 343 1HG GLU 45 HG2 GLU 45 -3.601 -5.854 1.943 344 2HG GLU 45 HG1 GLU 45 -2.063 -5.058 2.258 345 H LYS 46 HN LYS 46 -5.901 -2.510 3.960 346 HA LYS 46 HA LYS 46 -6.365 -4.793 5.745 347 1HB LYS 46 HB2 LYS 46 -6.110 -1.868 6.012 348 2HB LYS 46 HB1 LYS 46 -7.260 -2.605 7.122 349 1HG LYS 46 HG2 LYS 46 -5.579 -4.142 7.949 350 2HG LYS 46 HG1 LYS 46 -4.437 -3.638 6.708 351 1HD LYS 46 HD2 LYS 46 -5.445 -1.363 8.236 352 2HD LYS 46 HD1 LYS 46 -4.664 -2.551 9.275 353 1HE LYS 46 HE2 LYS 46 -3.458 -1.346 6.761 354 2HE LYS 46 HE1 LYS 46 -3.022 -0.913 8.409 355 1HZ LYS 46 HZ3 LYS 46 -2.602 -3.450 8.618 356 2HZ LYS 46 HZ2 LYS 46 -2.461 -3.379 6.927 357 3HZ LYS 46 HZ1 LYS 46 -1.432 -2.447 7.904 358 H HIS 47 HN HIS 47 -8.188 -3.071 3.499 359 HA HIS 47 HA HIS 47 -10.755 -3.115 4.831 360 1HB HIS 47 HB2 HIS 47 -10.816 -1.649 3.053 361 2HB HIS 47 HB1 HIS 47 -9.785 -2.662 2.046 362 HD1 HIS 47 HD1 HIS 47 -13.288 -2.299 3.039 363 HD2 HIS 47 HD2 HIS 47 -11.107 -4.662 0.564 364 HE1 HIS 47 HE1 HIS 47 -14.930 -3.479 1.697 365 H LEU 48 HN LEU 48 -8.985 -5.371 2.812 366 HA LEU 48 HA LEU 48 -10.933 -7.192 2.041 367 1HB LEU 48 HB2 LEU 48 -8.155 -7.698 3.119 368 2HB LEU 48 HB1 LEU 48 -9.157 -8.975 2.438 369 HG LEU 48 HG LEU 48 -8.887 -6.475 0.831 370 1HD1 LEU 48 HD11 LEU 48 -6.648 -8.402 1.433 371 2HD1 LEU 48 HD13 LEU 48 -6.746 -7.633 -0.148 372 3HD1 LEU 48 HD12 LEU 48 -6.587 -6.647 1.303 373 1HD2 LEU 48 HD23 LEU 48 -10.247 -8.459 0.132 374 2HD2 LEU 48 HD22 LEU 48 -8.949 -8.101 -1.003 375 3HD2 LEU 48 HD21 LEU 48 -8.779 -9.431 0.137 376 H ALA 49 HN ALA 49 -12.502 -8.181 3.134 377 HA ALA 49 HA ALA 49 -12.590 -8.229 6.020 378 1HB ALA 49 HB3 ALA 49 -14.503 -8.357 4.162 379 2HB ALA 49 HB2 ALA 49 -14.295 -10.085 4.424 380 3HB ALA 49 HB1 ALA 49 -14.736 -9.037 5.768 381 H LYS 50 HN LYS 50 -12.058 -9.817 7.434 382 HA LYS 50 HA LYS 50 -10.600 -12.155 6.321 383 1HB LYS 50 HB2 LYS 50 -10.482 -10.582 8.818 384 2HB LYS 50 HB1 LYS 50 -10.272 -12.315 9.030 385 1HG LYS 50 HG2 LYS 50 -8.761 -10.828 6.878 386 2HG LYS 50 HG1 LYS 50 -8.157 -10.883 8.529 387 1HD LYS 50 HD2 LYS 50 -9.029 -13.493 7.429 388 2HD LYS 50 HD1 LYS 50 -7.610 -12.794 6.656 389 1HE LYS 50 HE2 LYS 50 -7.856 -12.934 9.666 390 2HE LYS 50 HE1 LYS 50 -7.217 -14.284 8.738 391 1HZ LYS 50 HZ2 LYS 50 -6.052 -11.774 8.001 392 2HZ LYS 50 HZ1 LYS 50 -5.793 -12.162 9.634 393 3HZ LYS 50 HZ3 LYS 50 -5.302 -13.240 8.418 394 H ALA 51 HN ALA 51 -11.109 -14.277 6.909 395 HA ALA 51 HA ALA 51 -13.940 -14.718 7.524 396 1HB ALA 51 HB2 ALA 51 -12.078 -16.089 6.039 397 2HB ALA 51 HB1 ALA 51 -12.166 -17.066 7.500 398 3HB ALA 51 HB3 ALA 51 -13.623 -16.751 6.562 Raw file had 398 H/Q atoms Start of MODEL 45 1 OH TYR 1 OH TYR 1 18.485 14.695 -6.376 2 1H TYR 1 HT3 TYR 1 20.790 11.549 -0.338 3 2H TYR 1 HT2 TYR 1 20.653 11.997 -1.971 4 3H TYR 1 HT1 TYR 1 19.807 12.862 -0.779 5 HA TYR 1 HA TYR 1 18.074 11.542 -1.027 6 1HB TYR 1 HB2 TYR 1 19.840 9.872 -2.838 7 2HB TYR 1 HB1 TYR 1 18.084 9.773 -2.740 8 HD1 TYR 1 HD2 TYR 1 16.730 11.870 -3.305 9 HD2 TYR 1 HD1 TYR 1 20.875 11.527 -4.198 10 HE1 TYR 1 HE2 TYR 1 16.535 13.708 -4.915 11 HE2 TYR 1 HE1 TYR 1 20.679 13.365 -5.807 12 HH TYR 1 HH TYR 1 18.103 15.449 -5.921 13 H ALA 2 HN ALA 2 18.412 11.007 1.241 14 HA ALA 2 HA ALA 2 19.588 8.336 1.762 15 1HB ALA 2 HB1 ALA 2 19.983 10.424 3.228 16 2HB ALA 2 HB3 ALA 2 18.347 10.157 3.821 17 3HB ALA 2 HB2 ALA 2 19.579 8.923 4.055 18 H SER 3 HN SER 3 18.174 6.771 1.165 19 HA SER 3 HA SER 3 15.640 6.613 2.659 20 1HB SER 3 HB2 SER 3 14.466 7.500 0.904 21 2HB SER 3 HB1 SER 3 15.789 7.210 -0.243 22 HG SER 3 HG1 SER 3 15.235 5.081 -0.347 23 H LEU 4 HN LEU 4 18.291 5.235 1.153 24 HA LEU 4 HA LEU 4 17.096 2.498 1.207 25 1HB LEU 4 HB2 LEU 4 19.705 3.431 -0.015 26 2HB LEU 4 HB1 LEU 4 19.009 1.821 -0.163 27 HG LEU 4 HG LEU 4 16.910 3.427 -0.956 28 1HD1 LEU 4 HD11 LEU 4 18.508 5.385 -0.885 29 2HD1 LEU 4 HD13 LEU 4 19.452 4.590 -2.140 30 3HD1 LEU 4 HD12 LEU 4 17.802 5.103 -2.473 31 1HD2 LEU 4 HD21 LEU 4 19.118 2.228 -2.664 32 2HD2 LEU 4 HD23 LEU 4 17.703 1.369 -2.066 33 3HD2 LEU 4 HD22 LEU 4 17.514 2.666 -3.242 34 H GLU 5 HN GLU 5 19.576 4.529 2.582 35 HA GLU 5 HA GLU 5 20.685 2.255 4.129 36 1HB GLU 5 HB2 GLU 5 21.512 5.167 3.997 37 2HB GLU 5 HB1 GLU 5 22.359 3.917 4.902 38 1HG GLU 5 HG2 GLU 5 23.148 2.870 2.980 39 2HG GLU 5 HG1 GLU 5 21.792 3.420 1.999 40 H GLU 6 HN GLU 6 18.478 4.857 4.451 41 HA GLU 6 HA GLU 6 18.066 4.121 7.297 42 1HB GLU 6 HB2 GLU 6 18.683 6.896 6.281 43 2HB GLU 6 HB1 GLU 6 17.856 6.625 7.811 44 1HG GLU 6 HG2 GLU 6 19.753 5.174 8.544 45 2HG GLU 6 HG1 GLU 6 20.591 5.550 7.040 46 H GLN 7 HN GLN 7 16.037 3.329 7.034 47 HA GLN 7 HA GLN 7 14.067 4.197 5.222 48 1HB GLN 7 HB2 GLN 7 13.827 2.953 7.963 49 2HB GLN 7 HB1 GLN 7 12.428 3.250 6.936 50 1HG GLN 7 HG2 GLN 7 13.242 0.955 6.589 51 2HG GLN 7 HG1 GLN 7 13.505 1.905 5.129 52 1HE2 GLN 7 HE22 GLN 7 16.818 1.192 7.474 53 2HE2 GLN 7 HE21 GLN 7 15.326 1.499 8.223 54 H ASN 8 HN ASN 8 14.036 6.461 5.105 55 HA ASN 8 HA ASN 8 13.228 7.942 7.549 56 1HB ASN 8 HB2 ASN 8 15.036 8.948 6.287 57 2HB ASN 8 HB1 ASN 8 14.090 8.881 4.802 58 1HD2 ASN 8 HD22 ASN 8 12.706 12.038 5.426 59 2HD2 ASN 8 HD21 ASN 8 13.260 10.893 4.301 60 H ASN 9 HN ASN 9 12.316 8.991 4.366 61 HA ASN 9 HA ASN 9 9.502 9.100 5.214 62 1HB ASN 9 HB2 ASN 9 10.886 10.840 3.783 63 2HB ASN 9 HB1 ASN 9 10.398 9.806 2.443 64 1HD2 ASN 9 HD22 ASN 9 7.439 11.717 4.583 65 2HD2 ASN 9 HD21 ASN 9 8.881 11.289 5.369 66 H ASP 10 HN ASP 10 7.784 8.080 4.120 67 HA ASP 10 HA ASP 10 8.554 5.505 2.878 68 1HB ASP 10 HB2 ASP 10 6.086 6.603 4.159 69 2HB ASP 10 HB1 ASP 10 5.910 5.289 2.998 70 H ALA 11 HN ALA 11 6.920 4.792 1.082 71 HA ALA 11 HA ALA 11 5.823 6.802 -0.655 72 1HB ALA 11 HB3 ALA 11 8.584 5.759 -1.308 73 2HB ALA 11 HB2 ALA 11 7.527 6.479 -2.518 74 3HB ALA 11 HB1 ALA 11 8.078 7.438 -1.148 75 H LEU 12 HN LEU 12 5.271 5.855 -2.839 76 HA LEU 12 HA LEU 12 3.825 3.469 -2.600 77 1HB LEU 12 HB2 LEU 12 5.126 4.566 -5.109 78 2HB LEU 12 HB1 LEU 12 3.811 3.399 -5.070 79 HG LEU 12 HG LEU 12 3.454 5.968 -3.563 80 1HD1 LEU 12 HD13 LEU 12 3.336 5.648 -6.576 81 2HD1 LEU 12 HD12 LEU 12 2.527 6.955 -5.717 82 3HD1 LEU 12 HD11 LEU 12 4.282 6.819 -5.663 83 1HD2 LEU 12 HD23 LEU 12 1.625 4.217 -5.243 84 2HD2 LEU 12 HD22 LEU 12 1.753 4.168 -3.488 85 3HD2 LEU 12 HD21 LEU 12 1.117 5.604 -4.284 86 H SER 13 HN SER 13 4.231 1.306 -3.020 87 HA SER 13 HA SER 13 7.115 0.576 -3.232 88 1HB SER 13 HB2 SER 13 5.023 -0.300 -1.464 89 2HB SER 13 HB1 SER 13 5.623 -1.684 -2.400 90 HG SER 13 HG1 SER 13 6.958 -1.251 -0.586 91 HA PRO 14 HA PRO 14 6.506 -1.537 -7.047 92 1HB PRO 14 HB2 PRO 14 7.637 -4.060 -6.381 93 2HB PRO 14 HB1 PRO 14 8.442 -2.705 -7.175 94 1HG PRO 14 HG2 PRO 14 8.754 -3.647 -4.415 95 2HG PRO 14 HG1 PRO 14 9.715 -2.445 -5.278 96 1HD PRO 14 HD1 PRO 14 7.805 -1.938 -3.220 97 2HD PRO 14 HD2 PRO 14 8.625 -0.741 -4.237 98 H ALA 15 HN ALA 15 5.382 -2.968 -4.112 99 HA ALA 15 HA ALA 15 3.818 -5.065 -5.460 100 1HB ALA 15 HB1 ALA 15 4.889 -4.917 -2.979 101 2HB ALA 15 HB3 ALA 15 3.244 -4.394 -2.633 102 3HB ALA 15 HB2 ALA 15 3.530 -5.962 -3.381 103 H ILE 16 HN ILE 16 3.179 -2.013 -3.776 104 HA ILE 16 HA ILE 16 0.392 -2.040 -3.694 105 HB ILE 16 HB ILE 16 2.167 -0.175 -3.059 106 1HG1 ILE 16 HG12 ILE 16 -0.702 0.286 -3.930 107 2HG1 ILE 16 HG11 ILE 16 -0.134 -0.107 -2.311 108 1HG2 ILE 16 HG22 ILE 16 2.547 0.194 -5.606 109 2HG2 ILE 16 HG21 ILE 16 1.002 1.038 -5.567 110 3HG2 ILE 16 HG23 ILE 16 2.347 1.616 -4.591 111 1HD1 ILE 16 HD3 ILE 16 1.293 2.072 -2.544 112 2HD1 ILE 16 HD2 ILE 16 0.171 2.473 -3.841 113 3HD1 ILE 16 HD1 ILE 16 -0.428 2.229 -2.203 114 NH1 ARG 17 NH1 ARG 17 5.897 2.290 -10.264 115 NH2 ARG 17 NH2 ARG 17 6.866 1.234 -8.484 116 H ARG 17 HN ARG 17 2.346 -2.201 -6.457 117 HA ARG 17 HA ARG 17 0.306 -1.077 -8.268 118 1HB ARG 17 HB2 ARG 17 3.032 -2.306 -8.697 119 2HB ARG 17 HB1 ARG 17 1.974 -1.881 -10.039 120 1HG ARG 17 HG2 ARG 17 2.377 0.342 -9.789 121 2HG ARG 17 HG1 ARG 17 2.206 0.262 -8.040 122 1HD ARG 17 HD2 ARG 17 4.487 -0.635 -7.833 123 2HD ARG 17 HD1 ARG 17 4.664 -0.637 -9.587 124 HE ARG 17 HE ARG 17 4.035 1.971 -8.338 125 1HH1 ARG 17 HH11 ARG 17 5.066 2.558 -10.751 126 2HH1 ARG 17 HH12 ARG 17 6.794 2.546 -10.624 127 1HH2 ARG 17 HH21 ARG 17 6.761 0.710 -7.639 128 2HH2 ARG 17 HH22 ARG 17 7.779 1.473 -8.814 129 NH1 ARG 18 NH2 ARG 18 4.299 -5.108 -12.494 130 NH2 ARG 18 NH1 ARG 18 5.792 -6.812 -12.195 131 H ARG 18 HN ARG 18 1.771 -4.235 -7.575 132 HA ARG 18 HA ARG 18 -0.287 -5.537 -9.278 133 1HB ARG 18 HB2 ARG 18 2.259 -6.511 -7.983 134 2HB ARG 18 HB1 ARG 18 1.094 -7.622 -8.697 135 1HG ARG 18 HG2 ARG 18 1.275 -6.467 -10.857 136 2HG ARG 18 HG1 ARG 18 2.371 -5.283 -10.155 137 1HD ARG 18 HD2 ARG 18 4.066 -6.957 -9.775 138 2HD ARG 18 HD1 ARG 18 2.946 -8.262 -10.164 139 HE ARG 18 HE ARG 18 3.118 -7.657 -12.502 140 1HH1 ARG 18 HH21 ARG 18 3.354 -4.783 -12.468 141 2HH1 ARG 18 HH22 ARG 18 5.034 -4.487 -12.765 142 1HH2 ARG 18 HH11 ARG 18 5.964 -7.764 -11.944 143 2HH2 ARG 18 HH12 ARG 18 6.552 -6.219 -12.460 144 H LEU 19 HN LEU 19 -0.895 -4.284 -6.675 145 HA LEU 19 HA LEU 19 -1.623 -6.672 -5.043 146 1HB LEU 19 HB2 LEU 19 -0.414 -4.650 -4.036 147 2HB LEU 19 HB1 LEU 19 -1.932 -3.781 -4.236 148 HG LEU 19 HG LEU 19 -2.865 -6.027 -3.051 149 1HD1 LEU 19 HD11 LEU 19 -0.562 -6.973 -2.872 150 2HD1 LEU 19 HD13 LEU 19 -0.090 -5.587 -1.895 151 3HD1 LEU 19 HD12 LEU 19 -1.294 -6.719 -1.290 152 1HD2 LEU 19 HD22 LEU 19 -1.615 -3.643 -1.640 153 2HD2 LEU 19 HD21 LEU 19 -3.249 -3.711 -2.291 154 3HD2 LEU 19 HD23 LEU 19 -2.801 -4.733 -0.928 155 H LEU 20 HN LEU 20 -3.099 -3.575 -6.004 156 HA LEU 20 HA LEU 20 -5.784 -4.449 -5.454 157 1HB LEU 20 HB2 LEU 20 -4.567 -2.147 -6.943 158 2HB LEU 20 HB1 LEU 20 -6.297 -2.442 -7.070 159 HG LEU 20 HG LEU 20 -5.103 -2.505 -4.332 160 1HD1 LEU 20 HD13 LEU 20 -5.593 0.034 -5.927 161 2HD1 LEU 20 HD12 LEU 20 -5.320 -0.017 -4.189 162 3HD1 LEU 20 HD11 LEU 20 -4.043 -0.512 -5.294 163 1HD2 LEU 20 HD22 LEU 20 -7.591 -2.830 -5.134 164 2HD2 LEU 20 HD21 LEU 20 -7.270 -1.868 -3.696 165 3HD2 LEU 20 HD23 LEU 20 -7.593 -1.072 -5.232 166 H ALA 21 HN ALA 21 -4.134 -3.901 -8.566 167 HA ALA 21 HA ALA 21 -6.177 -4.960 -10.217 168 1HB ALA 21 HB2 ALA 21 -3.691 -3.872 -10.643 169 2HB ALA 21 HB1 ALA 21 -3.442 -5.546 -11.127 170 3HB ALA 21 HB3 ALA 21 -4.700 -4.584 -11.898 171 H GLU 22 HN GLU 22 -4.456 -6.558 -7.876 172 HA GLU 22 HA GLU 22 -4.479 -9.168 -9.297 173 1HB GLU 22 HB2 GLU 22 -2.491 -8.413 -7.914 174 2HB GLU 22 HB1 GLU 22 -3.511 -8.594 -6.492 175 1HG GLU 22 HG2 GLU 22 -2.314 -10.671 -6.744 176 2HG GLU 22 HG1 GLU 22 -3.967 -10.983 -7.266 177 H HIS 23 HN HIS 23 -5.865 -7.565 -6.468 178 HA HIS 23 HA HIS 23 -7.589 -9.929 -5.967 179 1HB HIS 23 HB2 HIS 23 -7.489 -7.354 -4.385 180 2HB HIS 23 HB1 HIS 23 -8.119 -8.913 -3.861 181 HD1 HIS 23 HD1 HIS 23 -5.998 -10.766 -4.272 182 HD2 HIS 23 HD2 HIS 23 -5.043 -6.954 -3.261 183 HE1 HIS 23 HE1 HIS 23 -3.752 -10.907 -3.363 184 H ASN 24 HN ASN 24 -7.673 -7.004 -7.636 185 HA ASN 24 HA ASN 24 -9.433 -5.702 -8.511 186 1HB ASN 24 HB2 ASN 24 -11.346 -7.881 -8.734 187 2HB ASN 24 HB1 ASN 24 -10.483 -7.025 -10.006 188 1HD2 ASN 24 HD22 ASN 24 -9.218 -10.678 -8.832 189 2HD2 ASN 24 HD21 ASN 24 -10.618 -9.964 -8.192 190 H LEU 25 HN LEU 25 -10.077 -4.398 -6.833 191 HA LEU 25 HA LEU 25 -12.405 -5.372 -5.211 192 1HB LEU 25 HB2 LEU 25 -10.322 -3.336 -4.388 193 2HB LEU 25 HB1 LEU 25 -11.643 -3.935 -3.393 194 HG LEU 25 HG LEU 25 -9.415 -5.653 -4.550 195 1HD1 LEU 25 HD12 LEU 25 -8.632 -4.119 -2.768 196 2HD1 LEU 25 HD11 LEU 25 -9.917 -4.693 -1.711 197 3HD1 LEU 25 HD13 LEU 25 -8.632 -5.788 -2.209 198 1HD2 LEU 25 HD21 LEU 25 -11.898 -6.206 -2.947 199 2HD2 LEU 25 HD23 LEU 25 -11.190 -7.141 -4.259 200 3HD2 LEU 25 HD22 LEU 25 -10.466 -7.188 -2.656 201 H ASP 26 HN ASP 26 -13.921 -3.679 -4.570 202 HA ASP 26 HA ASP 26 -14.234 -1.682 -6.747 203 1HB ASP 26 HB2 ASP 26 -16.095 -3.306 -6.029 204 2HB ASP 26 HB1 ASP 26 -16.251 -2.301 -4.590 205 H ALA 27 HN ALA 27 -12.923 0.020 -6.166 206 HA ALA 27 HA ALA 27 -12.412 1.046 -3.616 207 1HB ALA 27 HB2 ALA 27 -12.750 2.550 -6.223 208 2HB ALA 27 HB1 ALA 27 -12.052 3.247 -4.764 209 3HB ALA 27 HB3 ALA 27 -11.250 1.901 -5.568 210 H SER 28 HN SER 28 -15.374 0.972 -5.267 211 HA SER 28 HA SER 28 -16.626 3.329 -4.225 212 1HB SER 28 HB2 SER 28 -17.415 1.492 -6.022 213 2HB SER 28 HB1 SER 28 -18.296 0.888 -4.604 214 HG SER 28 HG1 SER 28 -18.191 3.638 -5.244 215 H ALA 29 HN ALA 29 -16.186 0.092 -2.931 216 HA ALA 29 HA ALA 29 -17.885 0.594 -0.604 217 1HB ALA 29 HB2 ALA 29 -16.027 -1.636 -1.418 218 2HB ALA 29 HB1 ALA 29 -16.753 -1.592 0.185 219 3HB ALA 29 HB3 ALA 29 -17.778 -1.679 -1.244 220 H ILE 30 HN ILE 30 -14.610 1.150 -1.469 221 HA ILE 30 HA ILE 30 -13.735 1.385 1.344 222 HB ILE 30 HB ILE 30 -12.158 2.040 -1.152 223 1HG1 ILE 30 HG12 ILE 30 -12.880 -0.219 -1.470 224 2HG1 ILE 30 HG11 ILE 30 -11.243 -0.335 -0.850 225 1HG2 ILE 30 HG23 ILE 30 -11.489 1.599 1.758 226 2HG2 ILE 30 HG22 ILE 30 -10.288 1.237 0.527 227 3HG2 ILE 30 HG21 ILE 30 -10.939 2.863 0.671 228 1HD1 ILE 30 HD1 ILE 30 -12.350 -0.524 1.489 229 2HD1 ILE 30 HD3 ILE 30 -13.843 -0.830 0.612 230 3HD1 ILE 30 HD2 ILE 30 -12.472 -1.915 0.424 231 H LYS 31 HN LYS 31 -12.646 3.381 2.054 232 HA LYS 31 HA LYS 31 -14.176 5.745 1.112 233 1HB LYS 31 HB2 LYS 31 -12.354 5.530 3.518 234 2HB LYS 31 HB1 LYS 31 -13.546 6.784 3.197 235 1HG LYS 31 HG2 LYS 31 -14.157 3.839 3.635 236 2HG LYS 31 HG1 LYS 31 -14.425 5.123 4.808 237 1HD LYS 31 HD2 LYS 31 -15.776 6.208 2.775 238 2HD LYS 31 HD1 LYS 31 -15.911 4.525 2.278 239 1HE LYS 31 HE2 LYS 31 -17.815 5.155 3.712 240 2HE LYS 31 HE1 LYS 31 -16.819 3.944 4.510 241 1HZ LYS 31 HZ2 LYS 31 -16.473 6.846 4.971 242 2HZ LYS 31 HZ1 LYS 31 -17.524 5.889 5.900 243 3HZ LYS 31 HZ3 LYS 31 -15.858 5.558 5.892 244 H GLY 32 HN GLY 32 -12.758 5.656 -0.880 245 1HA GLY 32 HA2 GLY 32 -9.972 6.482 -0.553 246 2HA GLY 32 HA1 GLY 32 -10.833 6.335 -2.082 247 H THR 33 HN THR 33 -10.516 8.386 0.787 248 HA THR 33 HA THR 33 -11.662 10.669 -0.727 249 HB THR 33 HB THR 33 -11.564 11.835 1.519 250 HG1 THR 33 HG1 THR 33 -10.806 10.538 3.211 251 1HG2 THR 33 HG23 THR 33 -12.778 9.042 1.514 252 2HG2 THR 33 HG22 THR 33 -13.114 10.264 2.737 253 3HG2 THR 33 HG21 THR 33 -13.612 10.528 1.069 254 H GLY 34 HN GLY 34 -8.838 9.334 -0.870 255 1HA GLY 34 HA2 GLY 34 -6.843 11.096 -0.003 256 2HA GLY 34 HA1 GLY 34 -6.720 10.150 -1.485 257 H VAL 35 HN VAL 35 -5.470 12.363 -1.791 258 HA VAL 35 HA VAL 35 -6.663 14.816 -2.261 259 HB VAL 35 HB VAL 35 -4.715 13.552 -4.200 260 1HG1 VAL 35 HG12 VAL 35 -5.930 16.050 -4.167 261 2HG1 VAL 35 HG11 VAL 35 -4.391 16.348 -3.367 262 3HG1 VAL 35 HG13 VAL 35 -4.421 15.664 -4.989 263 1HG2 VAL 35 HG23 VAL 35 -4.309 14.735 -1.440 264 2HG2 VAL 35 HG22 VAL 35 -3.799 13.153 -2.018 265 3HG2 VAL 35 HG21 VAL 35 -3.001 14.606 -2.611 266 H GLY 36 HN GLY 36 -8.739 14.838 -3.031 267 1HA GLY 36 HA2 GLY 36 -10.331 15.003 -4.767 268 2HA GLY 36 HA1 GLY 36 -9.075 14.520 -5.904 269 H GLY 37 HN GLY 37 -8.475 12.119 -4.227 270 1HA GLY 37 HA2 GLY 37 -10.342 10.294 -3.642 271 2HA GLY 37 HA1 GLY 37 -10.603 10.413 -5.381 272 NH1 ARG 38 NH1 ARG 38 -1.606 6.671 -4.979 273 NH2 ARG 38 NH2 ARG 38 -0.443 7.717 -3.314 274 H ARG 38 HN ARG 38 -7.492 10.679 -3.760 275 HA ARG 38 HA ARG 38 -6.391 8.592 -5.486 276 1HB ARG 38 HB2 ARG 38 -5.116 10.641 -4.791 277 2HB ARG 38 HB1 ARG 38 -5.075 10.000 -3.152 278 1HG ARG 38 HG2 ARG 38 -3.901 7.988 -3.947 279 2HG ARG 38 HG1 ARG 38 -3.988 8.573 -5.604 280 1HD ARG 38 HD2 ARG 38 -2.710 10.630 -4.853 281 2HD ARG 38 HD1 ARG 38 -2.479 9.841 -3.294 282 HE ARG 38 HE ARG 38 -0.962 9.279 -5.653 283 1HH1 ARG 38 HH11 ARG 38 -2.165 6.737 -5.806 284 2HH1 ARG 38 HH12 ARG 38 -1.380 5.773 -4.601 285 1HH2 ARG 38 HH21 ARG 38 -0.130 8.568 -2.893 286 2HH2 ARG 38 HH22 ARG 38 -0.197 6.838 -2.907 287 H LEU 39 HN LEU 39 -7.179 6.598 -4.966 288 HA LEU 39 HA LEU 39 -7.690 5.665 -2.317 289 1HB LEU 39 HB2 LEU 39 -8.670 4.537 -4.234 290 2HB LEU 39 HB1 LEU 39 -7.078 4.156 -4.875 291 HG LEU 39 HG LEU 39 -6.617 2.665 -2.993 292 1HD1 LEU 39 HD13 LEU 39 -9.166 3.881 -1.935 293 2HD1 LEU 39 HD12 LEU 39 -8.678 2.272 -1.415 294 3HD1 LEU 39 HD11 LEU 39 -7.628 3.651 -1.108 295 1HD2 LEU 39 HD22 LEU 39 -8.273 2.064 -4.988 296 2HD2 LEU 39 HD21 LEU 39 -8.011 0.932 -3.665 297 3HD2 LEU 39 HD23 LEU 39 -9.446 1.952 -3.679 298 H THR 40 HN THR 40 -6.258 5.292 -0.747 299 HA THR 40 HA THR 40 -3.410 4.883 -1.451 300 HB THR 40 HB THR 40 -2.918 5.531 0.794 301 HG1 THR 40 HG1 THR 40 -4.444 3.873 1.531 302 1HG2 THR 40 HG21 THR 40 -4.191 7.379 -0.429 303 2HG2 THR 40 HG23 THR 40 -5.656 6.777 0.343 304 3HG2 THR 40 HG22 THR 40 -4.348 7.432 1.324 305 NH1 ARG 41 NH2 ARG 41 2.284 -2.153 1.348 306 NH2 ARG 41 NH1 ARG 41 1.325 -4.220 1.515 307 H ARG 41 HN ARG 41 -2.614 3.432 0.801 308 HA ARG 41 HA ARG 41 -3.604 0.738 0.036 309 1HB ARG 41 HB2 ARG 41 -1.099 1.455 0.163 310 2HB ARG 41 HB1 ARG 41 -1.303 1.257 1.900 311 1HG ARG 41 HG2 ARG 41 -2.094 -1.059 1.547 312 2HG ARG 41 HG1 ARG 41 -1.905 -0.862 -0.193 313 1HD ARG 41 HD2 ARG 41 0.458 -0.716 -0.037 314 2HD ARG 41 HD1 ARG 41 0.409 -0.379 1.693 315 HE ARG 41 HE ARG 41 -0.750 -2.948 1.236 316 1HH1 ARG 41 HH21 ARG 41 2.177 -1.167 1.218 317 2HH1 ARG 41 HH22 ARG 41 3.195 -2.544 1.479 318 1HH2 ARG 41 HH11 ARG 41 0.498 -4.784 1.508 319 2HH2 ARG 41 HH12 ARG 41 2.220 -4.646 1.648 320 H GLU 42 HN GLU 42 -2.714 2.448 3.037 321 HA GLU 42 HA GLU 42 -3.786 0.666 4.885 322 1HB GLU 42 HB2 GLU 42 -3.559 2.373 6.418 323 2HB GLU 42 HB1 GLU 42 -2.560 3.002 5.126 324 1HG GLU 42 HG2 GLU 42 -4.732 4.136 4.262 325 2HG GLU 42 HG1 GLU 42 -5.383 3.795 5.865 326 H ASP 43 HN ASP 43 -5.446 2.595 2.598 327 HA ASP 43 HA ASP 43 -7.992 2.718 3.987 328 1HB ASP 43 HB2 ASP 43 -7.003 3.320 1.237 329 2HB ASP 43 HB1 ASP 43 -8.733 3.061 1.443 330 H VAL 44 HN VAL 44 -6.492 0.517 1.697 331 HA VAL 44 HA VAL 44 -8.936 -1.092 1.423 332 HB VAL 44 HB VAL 44 -6.101 -1.604 0.480 333 1HG1 VAL 44 HG12 VAL 44 -8.747 -2.973 -0.105 334 2HG1 VAL 44 HG11 VAL 44 -7.294 -3.212 -1.070 335 3HG1 VAL 44 HG13 VAL 44 -7.316 -3.698 0.622 336 1HG2 VAL 44 HG23 VAL 44 -7.990 0.285 -0.381 337 2HG2 VAL 44 HG22 VAL 44 -6.581 -0.265 -1.284 338 3HG2 VAL 44 HG21 VAL 44 -8.141 -1.046 -1.526 339 H GLU 45 HN GLU 45 -6.085 -1.045 3.386 340 HA GLU 45 HA GLU 45 -5.809 -3.704 4.199 341 1HB GLU 45 HB2 GLU 45 -4.341 -1.901 4.990 342 2HB GLU 45 HB1 GLU 45 -5.660 -1.235 5.945 343 1HG GLU 45 HG2 GLU 45 -5.647 -3.038 7.455 344 2HG GLU 45 HG1 GLU 45 -4.845 -4.112 6.313 345 H LYS 46 HN LYS 46 -7.803 -1.287 5.900 346 HA LYS 46 HA LYS 46 -9.083 -3.006 7.698 347 1HB LYS 46 HB2 LYS 46 -10.749 -1.331 7.951 348 2HB LYS 46 HB1 LYS 46 -9.291 -0.459 7.490 349 1HG LYS 46 HG2 LYS 46 -10.140 -0.764 5.049 350 2HG LYS 46 HG1 LYS 46 -11.693 -1.136 5.789 351 1HD LYS 46 HD2 LYS 46 -11.426 1.045 7.109 352 2HD LYS 46 HD1 LYS 46 -10.093 1.425 6.023 353 1HE LYS 46 HE2 LYS 46 -11.909 2.419 4.923 354 2HE LYS 46 HE1 LYS 46 -11.824 0.850 4.132 355 1HZ LYS 46 HZ1 LYS 46 -13.414 0.777 6.499 356 2HZ LYS 46 HZ3 LYS 46 -13.999 1.911 5.378 357 3HZ LYS 46 HZ2 LYS 46 -13.799 0.288 4.919 358 H HIS 47 HN HIS 47 -9.273 -3.088 4.335 359 HA HIS 47 HA HIS 47 -11.978 -4.263 4.248 360 1HB HIS 47 HB2 HIS 47 -10.758 -2.766 2.440 361 2HB HIS 47 HB1 HIS 47 -10.106 -4.316 1.913 362 HD1 HIS 47 HD1 HIS 47 -13.528 -3.311 2.986 363 HD2 HIS 47 HD2 HIS 47 -11.710 -5.264 -0.071 364 HE1 HIS 47 HE1 HIS 47 -15.340 -4.023 1.537 365 H LEU 48 HN LEU 48 -8.621 -5.284 3.812 366 HA LEU 48 HA LEU 48 -9.421 -8.073 3.347 367 1HB LEU 48 HB2 LEU 48 -6.687 -6.836 3.769 368 2HB LEU 48 HB1 LEU 48 -6.983 -8.499 3.274 369 HG LEU 48 HG LEU 48 -8.347 -6.400 1.665 370 1HD1 LEU 48 HD11 LEU 48 -5.346 -6.867 1.599 371 2HD1 LEU 48 HD13 LEU 48 -6.246 -6.031 0.337 372 3HD1 LEU 48 HD12 LEU 48 -6.161 -5.348 1.957 373 1HD2 LEU 48 HD22 LEU 48 -8.394 -8.913 1.266 374 2HD2 LEU 48 HD21 LEU 48 -7.882 -7.956 -0.120 375 3HD2 LEU 48 HD23 LEU 48 -6.687 -8.805 0.855 376 H ALA 49 HN ALA 49 -6.749 -8.470 5.060 377 HA ALA 49 HA ALA 49 -7.594 -8.173 7.792 378 1HB ALA 49 HB3 ALA 49 -8.024 -10.880 6.505 379 2HB ALA 49 HB2 ALA 49 -7.975 -10.625 8.247 380 3HB ALA 49 HB1 ALA 49 -9.238 -9.869 7.282 381 H LYS 50 HN LYS 50 -5.928 -8.630 9.187 382 HA LYS 50 HA LYS 50 -3.374 -9.416 7.907 383 1HB LYS 50 HB2 LYS 50 -3.440 -7.376 9.312 384 2HB LYS 50 HB1 LYS 50 -3.929 -8.354 10.691 385 1HG LYS 50 HG2 LYS 50 -1.798 -9.004 11.081 386 2HG LYS 50 HG1 LYS 50 -1.572 -9.477 9.403 387 1HD LYS 50 HD2 LYS 50 -1.475 -6.597 10.357 388 2HD LYS 50 HD1 LYS 50 -0.046 -7.607 10.174 389 1HE LYS 50 HE2 LYS 50 -0.019 -7.264 7.941 390 2HE LYS 50 HE1 LYS 50 -1.696 -7.776 7.797 391 1HZ LYS 50 HZ2 LYS 50 -1.851 -5.313 8.943 392 2HZ LYS 50 HZ1 LYS 50 -0.595 -5.144 7.811 393 3HZ LYS 50 HZ3 LYS 50 -2.127 -5.676 7.307 394 H ALA 51 HN ALA 51 -5.753 -10.613 10.110 395 HA ALA 51 HA ALA 51 -4.290 -12.505 11.596 396 1HB ALA 51 HB1 ALA 51 -6.997 -11.922 11.164 397 2HB ALA 51 HB3 ALA 51 -6.819 -13.611 10.697 398 3HB ALA 51 HB2 ALA 51 -6.346 -13.089 12.311 Raw file had 398 H/Q atoms Start of MODEL 46 1 OH TYR 1 OH TYR 1 28.595 -6.875 1.050 2 1H TYR 1 HT1 TYR 1 27.762 -1.441 7.430 3 2H TYR 1 HT3 TYR 1 27.680 -3.032 8.019 4 3H TYR 1 HT2 TYR 1 29.141 -2.431 7.396 5 HA TYR 1 HA TYR 1 28.573 -2.797 5.280 6 1HB TYR 1 HB2 TYR 1 27.810 -4.868 6.793 7 2HB TYR 1 HB1 TYR 1 26.230 -4.425 6.152 8 HD1 TYR 1 HD1 TYR 1 29.632 -5.538 5.250 9 HD2 TYR 1 HD2 TYR 1 25.731 -4.685 3.787 10 HE1 TYR 1 HE1 TYR 1 30.193 -6.620 3.123 11 HE2 TYR 1 HE2 TYR 1 26.292 -5.765 1.660 12 HH TYR 1 HH TYR 1 27.776 -7.044 0.579 13 H ALA 2 HN ALA 2 27.416 -0.393 6.107 14 HA ALA 2 HA ALA 2 24.627 -0.168 5.574 15 1HB ALA 2 HB1 ALA 2 26.941 1.741 5.475 16 2HB ALA 2 HB3 ALA 2 25.366 2.254 4.880 17 3HB ALA 2 HB2 ALA 2 25.550 1.740 6.554 18 H SER 3 HN SER 3 23.670 0.919 3.652 19 HA SER 3 HA SER 3 25.145 0.454 1.123 20 1HB SER 3 HB2 SER 3 22.491 -0.849 1.812 21 2HB SER 3 HB1 SER 3 23.177 -0.798 0.177 22 HG SER 3 HG1 SER 3 24.888 -1.967 0.838 23 H LEU 4 HN LEU 4 23.082 0.870 -0.642 24 HA LEU 4 HA LEU 4 22.644 3.745 -0.307 25 1HB LEU 4 HB2 LEU 4 21.450 2.066 -2.500 26 2HB LEU 4 HB1 LEU 4 21.972 3.747 -2.561 27 HG LEU 4 HG LEU 4 23.747 1.293 -2.341 28 1HD1 LEU 4 HD13 LEU 4 22.693 2.287 -4.583 29 2HD1 LEU 4 HD12 LEU 4 24.003 3.450 -4.405 30 3HD1 LEU 4 HD11 LEU 4 24.364 1.732 -4.538 31 1HD2 LEU 4 HD22 LEU 4 24.282 4.232 -1.930 32 2HD2 LEU 4 HD21 LEU 4 24.854 2.864 -0.979 33 3HD2 LEU 4 HD23 LEU 4 25.548 3.186 -2.564 34 H GLU 5 HN GLU 5 20.579 0.871 -0.612 35 HA GLU 5 HA GLU 5 18.232 2.498 0.194 36 1HB GLU 5 HB2 GLU 5 18.357 -0.424 -0.593 37 2HB GLU 5 HB1 GLU 5 16.904 0.558 -0.434 38 1HG GLU 5 HG2 GLU 5 17.646 2.010 -2.267 39 2HG GLU 5 HG1 GLU 5 19.161 1.119 -2.390 40 H GLU 6 HN GLU 6 17.767 2.657 2.289 41 HA GLU 6 HA GLU 6 18.815 0.619 4.169 42 1HB GLU 6 HB2 GLU 6 17.963 2.270 5.903 43 2HB GLU 6 HB1 GLU 6 19.237 2.877 4.852 44 1HG GLU 6 HG2 GLU 6 16.497 3.259 3.803 45 2HG GLU 6 HG1 GLU 6 16.852 4.165 5.272 46 H GLN 7 HN GLN 7 16.973 0.787 6.206 47 HA GLN 7 HA GLN 7 14.361 -0.008 5.027 48 1HB GLN 7 HB2 GLN 7 15.683 -2.083 5.246 49 2HB GLN 7 HB1 GLN 7 15.948 -1.732 6.949 50 1HG GLN 7 HG2 GLN 7 13.568 -1.890 7.416 51 2HG GLN 7 HG1 GLN 7 13.197 -2.032 5.700 52 1HE2 GLN 7 HE22 GLN 7 14.934 -5.357 5.681 53 2HE2 GLN 7 HE21 GLN 7 15.215 -3.871 4.909 54 H ASN 8 HN ASN 8 12.776 0.960 6.122 55 HA ASN 8 HA ASN 8 13.024 1.300 9.055 56 1HB ASN 8 HB2 ASN 8 13.872 3.408 8.476 57 2HB ASN 8 HB1 ASN 8 12.839 3.538 7.055 58 1HD2 ASN 8 HD22 ASN 8 10.173 5.015 8.817 59 2HD2 ASN 8 HD21 ASN 8 10.787 4.497 7.321 60 H ASN 9 HN ASN 9 11.209 0.431 9.826 61 HA ASN 9 HA ASN 9 8.936 -0.126 10.041 62 1HB ASN 9 HB2 ASN 9 8.880 2.443 10.032 63 2HB ASN 9 HB1 ASN 9 8.375 2.313 8.350 64 1HD2 ASN 9 HD22 ASN 9 5.044 1.725 9.264 65 2HD2 ASN 9 HD21 ASN 9 6.151 2.337 8.132 66 H ASP 10 HN ASP 10 7.236 1.077 7.633 67 HA ASP 10 HA ASP 10 7.943 -0.990 5.612 68 1HB ASP 10 HB2 ASP 10 6.134 -1.752 7.337 69 2HB ASP 10 HB1 ASP 10 5.074 -0.660 6.450 70 H ALA 11 HN ALA 11 7.415 -0.431 3.522 71 HA ALA 11 HA ALA 11 5.756 1.982 3.067 72 1HB ALA 11 HB1 ALA 11 8.614 2.039 3.047 73 2HB ALA 11 HB3 ALA 11 8.053 2.242 1.390 74 3HB ALA 11 HB2 ALA 11 7.498 3.342 2.648 75 H LEU 12 HN LEU 12 4.420 1.567 1.430 76 HA LEU 12 HA LEU 12 4.964 -0.735 -0.330 77 1HB LEU 12 HB2 LEU 12 2.601 0.955 0.329 78 2HB LEU 12 HB1 LEU 12 2.623 0.184 -1.253 79 HG LEU 12 HG LEU 12 3.322 -1.433 1.187 80 1HD1 LEU 12 HD12 LEU 12 0.552 -0.650 0.237 81 2HD1 LEU 12 HD11 LEU 12 0.853 -2.066 1.239 82 3HD1 LEU 12 HD13 LEU 12 1.226 -0.458 1.853 83 1HD2 LEU 12 HD21 LEU 12 3.356 -2.037 -1.441 84 2HD2 LEU 12 HD23 LEU 12 2.946 -3.230 -0.213 85 3HD2 LEU 12 HD22 LEU 12 1.668 -2.404 -1.100 86 H SER 13 HN SER 13 4.125 -0.296 -2.713 87 HA SER 13 HA SER 13 5.494 2.168 -3.702 88 1HB SER 13 HB2 SER 13 5.557 0.097 -5.688 89 2HB SER 13 HB1 SER 13 6.932 0.820 -4.832 90 HG SER 13 HG1 SER 13 5.711 -1.554 -4.410 91 HA PRO 14 HA PRO 14 2.005 3.284 -6.098 92 1HB PRO 14 HB2 PRO 14 3.256 3.141 -8.705 93 2HB PRO 14 HB1 PRO 14 2.803 4.573 -7.779 94 1HG PRO 14 HG2 PRO 14 5.464 3.521 -8.195 95 2HG PRO 14 HG1 PRO 14 5.007 4.934 -7.243 96 1HD PRO 14 HD1 PRO 14 5.933 2.399 -6.261 97 2HD PRO 14 HD2 PRO 14 5.397 3.792 -5.307 98 H ALA 15 HN ALA 15 3.834 0.472 -6.975 99 HA ALA 15 HA ALA 15 1.999 -0.680 -8.856 100 1HB ALA 15 HB2 ALA 15 4.055 -1.883 -6.996 101 2HB ALA 15 HB1 ALA 15 3.094 -2.868 -8.097 102 3HB ALA 15 HB3 ALA 15 4.181 -1.637 -8.736 103 H ILE 16 HN ILE 16 1.583 0.077 -5.665 104 HA ILE 16 HA ILE 16 0.232 -2.095 -4.497 105 HB ILE 16 HB ILE 16 0.784 0.193 -3.469 106 1HG1 ILE 16 HG12 ILE 16 -1.958 -1.057 -3.069 107 2HG1 ILE 16 HG11 ILE 16 -0.476 -1.506 -2.232 108 1HG2 ILE 16 HG22 ILE 16 -0.588 1.304 -5.412 109 2HG2 ILE 16 HG21 ILE 16 -1.979 0.954 -4.392 110 3HG2 ILE 16 HG23 ILE 16 -0.687 1.991 -3.795 111 1HD1 ILE 16 HD3 ILE 16 -0.358 0.929 -1.436 112 2HD1 ILE 16 HD2 ILE 16 -2.011 1.097 -2.020 113 3HD1 ILE 16 HD1 ILE 16 -1.643 -0.048 -0.733 114 NH1 ARG 17 NH1 ARG 17 -0.516 3.728 -10.039 115 NH2 ARG 17 NH2 ARG 17 -1.746 5.641 -10.256 116 H ARG 17 HN ARG 17 -0.667 -0.181 -7.188 117 HA ARG 17 HA ARG 17 -3.516 -0.467 -7.063 118 1HB ARG 17 HB2 ARG 17 -1.737 -0.265 -9.508 119 2HB ARG 17 HB1 ARG 17 -3.470 0.039 -9.469 120 1HG ARG 17 HG2 ARG 17 -2.681 1.684 -7.465 121 2HG ARG 17 HG1 ARG 17 -1.229 1.719 -8.460 122 1HD ARG 17 HD2 ARG 17 -2.702 2.236 -10.452 123 2HD ARG 17 HD1 ARG 17 -4.057 2.396 -9.335 124 HE ARG 17 HE ARG 17 -3.015 4.382 -8.421 125 1HH1 ARG 17 HH11 ARG 17 -0.438 2.794 -9.686 126 2HH1 ARG 17 HH12 ARG 17 0.236 4.128 -10.562 127 1HH2 ARG 17 HH21 ARG 17 -2.590 6.142 -10.067 128 2HH2 ARG 17 HH22 ARG 17 -1.015 6.073 -10.782 129 NH1 ARG 18 NH1 ARG 18 -2.072 -1.062 -12.731 130 NH2 ARG 18 NH2 ARG 18 -0.058 -0.613 -13.713 131 H ARG 18 HN ARG 18 -0.984 -2.447 -8.545 132 HA ARG 18 HA ARG 18 -2.742 -4.391 -9.704 133 1HB ARG 18 HB2 ARG 18 0.161 -4.335 -8.957 134 2HB ARG 18 HB1 ARG 18 -0.577 -5.868 -9.407 135 1HG ARG 18 HG2 ARG 18 0.397 -4.714 -11.380 136 2HG ARG 18 HG1 ARG 18 -1.347 -4.892 -11.534 137 1HD ARG 18 HD2 ARG 18 -1.721 -2.597 -10.901 138 2HD ARG 18 HD1 ARG 18 -0.039 -2.395 -10.413 139 HE ARG 18 HE ARG 18 0.246 -3.045 -13.041 140 1HH1 ARG 18 HH11 ARG 18 -2.634 -1.670 -12.171 141 2HH1 ARG 18 HH12 ARG 18 -2.461 -0.217 -13.096 142 1HH2 ARG 18 HH21 ARG 18 0.888 -0.883 -13.887 143 2HH2 ARG 18 HH22 ARG 18 -0.413 0.241 -14.094 144 H LEU 19 HN LEU 19 -1.416 -3.972 -6.505 145 HA LEU 19 HA LEU 19 -1.778 -6.520 -5.387 146 1HB LEU 19 HB2 LEU 19 -0.843 -4.454 -4.247 147 2HB LEU 19 HB1 LEU 19 -2.503 -3.935 -3.989 148 HG LEU 19 HG LEU 19 -2.676 -6.480 -3.060 149 1HD1 LEU 19 HD11 LEU 19 -0.249 -6.865 -3.488 150 2HD1 LEU 19 HD13 LEU 19 0.135 -5.538 -2.396 151 3HD1 LEU 19 HD12 LEU 19 -0.643 -6.991 -1.777 152 1HD2 LEU 19 HD23 LEU 19 -1.684 -4.038 -1.547 153 2HD2 LEU 19 HD22 LEU 19 -3.367 -4.470 -1.834 154 3HD2 LEU 19 HD21 LEU 19 -2.366 -5.475 -0.790 155 H LEU 20 HN LEU 20 -4.166 -3.973 -5.934 156 HA LEU 20 HA LEU 20 -6.346 -5.426 -4.695 157 1HB LEU 20 HB2 LEU 20 -6.369 -3.138 -6.682 158 2HB LEU 20 HB1 LEU 20 -7.777 -3.719 -5.799 159 HG LEU 20 HG LEU 20 -5.366 -3.092 -4.166 160 1HD1 LEU 20 HD11 LEU 20 -6.998 -1.028 -5.663 161 2HD1 LEU 20 HD13 LEU 20 -6.177 -0.640 -4.154 162 3HD1 LEU 20 HD12 LEU 20 -5.245 -1.158 -5.556 163 1HD2 LEU 20 HD21 LEU 20 -7.521 -3.874 -3.199 164 2HD2 LEU 20 HD23 LEU 20 -7.112 -2.256 -2.636 165 3HD2 LEU 20 HD22 LEU 20 -8.329 -2.470 -3.890 166 H ALA 21 HN ALA 21 -5.522 -4.754 -8.094 167 HA ALA 21 HA ALA 21 -7.540 -6.264 -9.327 168 1HB ALA 21 HB3 ALA 21 -4.955 -5.185 -10.083 169 2HB ALA 21 HB2 ALA 21 -5.250 -6.731 -10.872 170 3HB ALA 21 HB1 ALA 21 -6.396 -5.411 -11.071 171 H GLU 22 HN GLU 22 -4.629 -7.335 -7.730 172 HA GLU 22 HA GLU 22 -4.710 -10.052 -8.725 173 1HB GLU 22 HB2 GLU 22 -2.696 -8.885 -7.708 174 2HB GLU 22 HB1 GLU 22 -3.461 -9.104 -6.139 175 1HG GLU 22 HG2 GLU 22 -1.977 -10.982 -6.458 176 2HG GLU 22 HG1 GLU 22 -3.616 -11.588 -6.678 177 H HIS 23 HN HIS 23 -6.042 -8.395 -5.926 178 HA HIS 23 HA HIS 23 -7.175 -10.942 -4.913 179 1HB HIS 23 HB2 HIS 23 -7.323 -8.148 -3.748 180 2HB HIS 23 HB1 HIS 23 -7.827 -9.633 -2.946 181 HD1 HIS 23 HD1 HIS 23 -5.584 -11.405 -3.260 182 HD2 HIS 23 HD2 HIS 23 -4.890 -7.439 -2.751 183 HE1 HIS 23 HE1 HIS 23 -3.301 -11.271 -2.446 184 H ASN 24 HN ASN 24 -8.011 -8.984 -7.281 185 HA ASN 24 HA ASN 24 -10.044 -8.404 -8.307 186 1HB ASN 24 HB2 ASN 24 -11.241 -10.527 -6.514 187 2HB ASN 24 HB1 ASN 24 -11.813 -10.010 -8.098 188 1HD2 ASN 24 HD22 ASN 24 -9.991 -13.029 -8.950 189 2HD2 ASN 24 HD21 ASN 24 -11.507 -12.528 -8.373 190 H LEU 25 HN LEU 25 -9.298 -6.845 -6.085 191 HA LEU 25 HA LEU 25 -11.875 -6.348 -4.664 192 1HB LEU 25 HB2 LEU 25 -9.051 -5.411 -4.105 193 2HB LEU 25 HB1 LEU 25 -10.452 -4.896 -3.177 194 HG LEU 25 HG LEU 25 -9.636 -7.802 -3.568 195 1HD1 LEU 25 HD11 LEU 25 -7.987 -6.424 -2.244 196 2HD1 LEU 25 HD13 LEU 25 -9.284 -6.053 -1.113 197 3HD1 LEU 25 HD12 LEU 25 -8.741 -7.716 -1.313 198 1HD2 LEU 25 HD21 LEU 25 -11.942 -6.429 -2.324 199 2HD2 LEU 25 HD23 LEU 25 -11.789 -8.095 -2.868 200 3HD2 LEU 25 HD22 LEU 25 -11.174 -7.624 -1.287 201 H ASP 26 HN ASP 26 -13.085 -4.639 -5.207 202 HA ASP 26 HA ASP 26 -12.167 -2.840 -7.328 203 1HB ASP 26 HB2 ASP 26 -14.606 -3.812 -6.722 204 2HB ASP 26 HB1 ASP 26 -14.694 -2.275 -5.865 205 H ALA 27 HN ALA 27 -10.696 -1.358 -6.679 206 HA ALA 27 HA ALA 27 -10.672 -0.153 -4.059 207 1HB ALA 27 HB1 ALA 27 -9.033 -0.125 -6.401 208 2HB ALA 27 HB3 ALA 27 -9.351 1.542 -5.932 209 3HB ALA 27 HB2 ALA 27 -8.623 0.426 -4.780 210 H SER 28 HN SER 28 -12.250 0.612 -7.056 211 HA SER 28 HA SER 28 -12.784 3.331 -6.868 212 1HB SER 28 HB2 SER 28 -13.694 1.476 -8.535 213 2HB SER 28 HB1 SER 28 -15.112 1.539 -7.467 214 HG SER 28 HG1 SER 28 -14.432 3.999 -7.711 215 H ALA 29 HN ALA 29 -13.887 0.801 -4.785 216 HA ALA 29 HA ALA 29 -15.931 2.509 -3.518 217 1HB ALA 29 HB1 ALA 29 -16.191 0.001 -3.840 218 2HB ALA 29 HB3 ALA 29 -14.961 -0.203 -2.597 219 3HB ALA 29 HB2 ALA 29 -16.488 0.581 -2.204 220 H ILE 30 HN ILE 30 -12.674 1.383 -2.952 221 HA ILE 30 HA ILE 30 -12.612 2.391 -0.200 222 HB ILE 30 HB ILE 30 -10.304 1.527 -1.967 223 1HG1 ILE 30 HG12 ILE 30 -11.917 -0.293 -1.849 224 2HG1 ILE 30 HG11 ILE 30 -10.564 -0.688 -0.800 225 1HG2 ILE 30 HG22 ILE 30 -10.582 2.321 0.884 226 2HG2 ILE 30 HG21 ILE 30 -9.608 0.888 0.590 227 3HG2 ILE 30 HG23 ILE 30 -9.183 2.413 -0.176 228 1HD1 ILE 30 HD3 ILE 30 -12.029 0.481 1.064 229 2HD1 ILE 30 HD2 ILE 30 -13.354 0.172 -0.052 230 3HD1 ILE 30 HD1 ILE 30 -12.404 -1.166 0.579 231 H LYS 31 HN LYS 31 -12.238 4.441 0.339 232 HA LYS 31 HA LYS 31 -11.267 6.307 -1.754 233 1HB LYS 31 HB2 LYS 31 -13.087 6.485 0.482 234 2HB LYS 31 HB1 LYS 31 -11.849 7.730 0.605 235 1HG LYS 31 HG2 LYS 31 -12.312 8.407 -1.739 236 2HG LYS 31 HG1 LYS 31 -13.570 7.179 -1.837 237 1HD LYS 31 HD2 LYS 31 -14.800 8.269 -0.001 238 2HD LYS 31 HD1 LYS 31 -13.527 9.476 0.150 239 1HE LYS 31 HE2 LYS 31 -14.132 10.557 -1.804 240 2HE LYS 31 HE1 LYS 31 -14.737 9.087 -2.554 241 1HZ LYS 31 HZ3 LYS 31 -16.071 10.572 -0.360 242 2HZ LYS 31 HZ2 LYS 31 -16.522 10.609 -1.997 243 3HZ LYS 31 HZ1 LYS 31 -16.659 9.167 -1.112 244 H GLY 32 HN GLY 32 -9.278 7.162 -1.715 245 1HA GLY 32 HA2 GLY 32 -7.510 6.444 0.556 246 2HA GLY 32 HA1 GLY 32 -6.971 7.023 -1.018 247 H THR 33 HN THR 33 -7.186 7.867 2.127 248 HA THR 33 HA THR 33 -7.241 10.786 1.463 249 HB THR 33 HB THR 33 -8.317 11.128 3.750 250 HG1 THR 33 HG1 THR 33 -7.599 8.598 3.852 251 1HG2 THR 33 HG23 THR 33 -9.830 9.262 1.878 252 2HG2 THR 33 HG22 THR 33 -10.558 10.287 3.111 253 3HG2 THR 33 HG21 THR 33 -9.780 11.015 1.709 254 H GLY 34 HN GLY 34 -4.908 9.286 1.531 255 1HA GLY 34 HA2 GLY 34 -3.656 9.371 4.142 256 2HA GLY 34 HA1 GLY 34 -2.820 9.132 2.611 257 H VAL 35 HN VAL 35 -1.209 10.567 3.656 258 HA VAL 35 HA VAL 35 -1.896 13.370 4.062 259 HB VAL 35 HB VAL 35 0.890 12.279 3.671 260 1HG1 VAL 35 HG12 VAL 35 0.213 14.803 3.974 261 2HG1 VAL 35 HG11 VAL 35 -0.031 14.348 5.657 262 3HG1 VAL 35 HG13 VAL 35 1.554 14.158 4.916 263 1HG2 VAL 35 HG22 VAL 35 -0.919 12.109 6.103 264 2HG2 VAL 35 HG21 VAL 35 -0.165 10.768 5.246 265 3HG2 VAL 35 HG23 VAL 35 0.827 11.887 6.174 266 H GLY 36 HN GLY 36 -2.921 13.273 1.770 267 1HA GLY 36 HA2 GLY 36 -2.036 15.057 0.021 268 2HA GLY 36 HA1 GLY 36 -0.894 13.768 -0.348 269 H GLY 37 HN GLY 37 -3.477 12.094 0.539 270 1HA GLY 37 HA2 GLY 37 -5.505 11.439 -0.608 271 2HA GLY 37 HA1 GLY 37 -4.959 12.335 -2.023 272 NH1 ARG 38 NH1 ARG 38 0.413 12.170 -5.625 273 NH2 ARG 38 NH2 ARG 38 -0.972 13.199 -4.127 274 H ARG 38 HN ARG 38 -2.625 10.373 -0.459 275 HA ARG 38 HA ARG 38 -2.489 8.627 -2.821 276 1HB ARG 38 HB2 ARG 38 -0.771 9.155 -0.436 277 2HB ARG 38 HB1 ARG 38 -0.582 7.615 -1.264 278 1HG ARG 38 HG2 ARG 38 0.942 9.335 -2.201 279 2HG ARG 38 HG1 ARG 38 -0.224 8.790 -3.402 280 1HD ARG 38 HD2 ARG 38 -1.566 10.764 -3.126 281 2HD ARG 38 HD1 ARG 38 -0.691 11.236 -1.672 282 HE ARG 38 HE ARG 38 1.335 11.431 -3.312 283 1HH1 ARG 38 HH11 ARG 38 1.106 11.473 -5.811 284 2HH1 ARG 38 HH12 ARG 38 0.089 12.761 -6.362 285 1HH2 ARG 38 HH21 ARG 38 -1.317 13.274 -3.192 286 2HH2 ARG 38 HH22 ARG 38 -1.320 13.809 -4.840 287 H LEU 39 HN LEU 39 -3.547 6.757 -2.959 288 HA LEU 39 HA LEU 39 -5.052 5.668 -0.761 289 1HB LEU 39 HB2 LEU 39 -5.844 5.266 -2.995 290 2HB LEU 39 HB1 LEU 39 -4.307 4.564 -3.480 291 HG LEU 39 HG LEU 39 -4.664 2.619 -2.085 292 1HD1 LEU 39 HD12 LEU 39 -6.933 4.280 -0.970 293 2HD1 LEU 39 HD11 LEU 39 -6.920 2.527 -0.798 294 3HD1 LEU 39 HD13 LEU 39 -5.626 3.489 -0.093 295 1HD2 LEU 39 HD22 LEU 39 -7.249 3.385 -3.483 296 2HD2 LEU 39 HD21 LEU 39 -5.860 2.616 -4.245 297 3HD2 LEU 39 HD23 LEU 39 -6.787 1.749 -3.024 298 H THR 40 HN THR 40 -3.955 4.932 0.978 299 HA THR 40 HA THR 40 -1.532 3.260 0.552 300 HB THR 40 HB THR 40 -0.994 3.713 2.861 301 HG1 THR 40 HG1 THR 40 -2.733 3.505 4.063 302 1HG2 THR 40 HG23 THR 40 -1.219 5.819 1.224 303 2HG2 THR 40 HG22 THR 40 -2.573 6.206 2.282 304 3HG2 THR 40 HG21 THR 40 -0.950 6.060 2.948 305 NH1 ARG 41 NH2 ARG 41 0.027 -5.773 3.422 306 NH2 ARG 41 NH1 ARG 41 -0.733 -6.017 5.564 307 H ARG 41 HN ARG 41 -1.331 1.367 2.113 308 HA ARG 41 HA ARG 41 -3.505 -0.458 1.628 309 1HB ARG 41 HB2 ARG 41 -1.305 -1.368 1.811 310 2HB ARG 41 HB1 ARG 41 -1.047 -0.613 3.378 311 1HG ARG 41 HG2 ARG 41 -2.411 -2.143 4.488 312 2HG ARG 41 HG1 ARG 41 -3.366 -2.490 3.052 313 1HD ARG 41 HD2 ARG 41 -1.722 -3.920 2.151 314 2HD ARG 41 HD1 ARG 41 -0.442 -3.223 3.142 315 HE ARG 41 HE ARG 41 -2.553 -4.571 4.671 316 1HH1 ARG 41 HH21 ARG 41 -0.052 -5.325 2.532 317 2HH1 ARG 41 HH22 ARG 41 0.737 -6.460 3.576 318 1HH2 ARG 41 HH11 ARG 41 -1.381 -5.752 6.277 319 2HH2 ARG 41 HH12 ARG 41 -0.035 -6.707 5.753 320 H GLU 42 HN GLU 42 -2.828 1.788 4.138 321 HA GLU 42 HA GLU 42 -4.210 0.584 6.319 322 1HB GLU 42 HB2 GLU 42 -4.131 3.543 5.695 323 2HB GLU 42 HB1 GLU 42 -4.302 2.791 7.277 324 1HG GLU 42 HG2 GLU 42 -1.871 2.557 5.467 325 2HG GLU 42 HG1 GLU 42 -1.975 3.545 6.922 326 H ASP 43 HN ASP 43 -5.356 2.630 3.675 327 HA ASP 43 HA ASP 43 -8.087 2.744 4.628 328 1HB ASP 43 HB2 ASP 43 -6.972 3.192 1.845 329 2HB ASP 43 HB1 ASP 43 -8.587 3.647 2.384 330 H VAL 44 HN VAL 44 -6.239 0.439 2.861 331 HA VAL 44 HA VAL 44 -8.678 -0.954 1.899 332 HB VAL 44 HB VAL 44 -5.759 -1.657 1.487 333 1HG1 VAL 44 HG11 VAL 44 -8.339 -2.622 0.207 334 2HG1 VAL 44 HG13 VAL 44 -6.732 -3.003 -0.406 335 3HG1 VAL 44 HG12 VAL 44 -7.228 -3.580 1.182 336 1HG2 VAL 44 HG23 VAL 44 -7.286 0.484 0.420 337 2HG2 VAL 44 HG22 VAL 44 -5.709 -0.075 -0.128 338 3HG2 VAL 44 HG21 VAL 44 -7.175 -0.725 -0.855 339 H GLU 45 HN GLU 45 -6.360 -1.068 4.431 340 HA GLU 45 HA GLU 45 -6.196 -3.735 5.172 341 1HB GLU 45 HB2 GLU 45 -5.165 -1.881 6.445 342 2HB GLU 45 HB1 GLU 45 -6.755 -1.419 7.045 343 1HG GLU 45 HG2 GLU 45 -6.994 -3.451 8.277 344 2HG GLU 45 HG1 GLU 45 -5.651 -4.213 7.428 345 H LYS 46 HN LYS 46 -8.667 -1.603 6.591 346 HA LYS 46 HA LYS 46 -10.322 -3.534 7.700 347 1HB LYS 46 HB2 LYS 46 -10.609 -0.996 7.749 348 2HB LYS 46 HB1 LYS 46 -11.426 -1.156 6.198 349 1HG LYS 46 HG2 LYS 46 -12.632 -3.125 7.738 350 2HG LYS 46 HG1 LYS 46 -12.395 -1.815 8.890 351 1HD LYS 46 HD2 LYS 46 -13.468 -0.242 7.276 352 2HD LYS 46 HD1 LYS 46 -13.764 -1.594 6.188 353 1HE LYS 46 HE2 LYS 46 -14.937 -1.112 8.931 354 2HE LYS 46 HE1 LYS 46 -15.790 -1.354 7.412 355 1HZ LYS 46 HZ1 LYS 46 -14.421 -3.621 7.566 356 2HZ LYS 46 HZ3 LYS 46 -14.634 -3.303 9.221 357 3HZ LYS 46 HZ2 LYS 46 -15.985 -3.428 8.200 358 H HIS 47 HN HIS 47 -9.786 -2.900 4.356 359 HA HIS 47 HA HIS 47 -12.201 -4.296 3.451 360 1HB HIS 47 HB2 HIS 47 -10.731 -2.417 2.260 361 2HB HIS 47 HB1 HIS 47 -9.885 -3.827 1.627 362 HD1 HIS 47 HD1 HIS 47 -13.510 -3.104 2.085 363 HD2 HIS 47 HD2 HIS 47 -10.984 -4.472 -0.780 364 HE1 HIS 47 HE1 HIS 47 -14.932 -3.599 0.184 365 H LEU 48 HN LEU 48 -8.708 -4.946 3.470 366 HA LEU 48 HA LEU 48 -8.974 -7.613 2.394 367 1HB LEU 48 HB2 LEU 48 -6.800 -6.014 3.662 368 2HB LEU 48 HB1 LEU 48 -6.601 -7.762 3.617 369 HG LEU 48 HG LEU 48 -7.464 -6.302 1.128 370 1HD1 LEU 48 HD12 LEU 48 -4.639 -6.553 2.215 371 2HD1 LEU 48 HD11 LEU 48 -5.007 -6.165 0.538 372 3HD1 LEU 48 HD13 LEU 48 -5.492 -5.064 1.823 373 1HD2 LEU 48 HD22 LEU 48 -7.177 -8.935 1.671 374 2HD2 LEU 48 HD21 LEU 48 -6.853 -8.263 0.076 375 3HD2 LEU 48 HD23 LEU 48 -5.523 -8.566 1.189 376 H ALA 49 HN ALA 49 -10.165 -6.481 5.163 377 HA ALA 49 HA ALA 49 -9.270 -8.482 7.067 378 1HB ALA 49 HB3 ALA 49 -10.305 -6.193 7.589 379 2HB ALA 49 HB2 ALA 49 -11.858 -6.935 7.219 380 3HB ALA 49 HB1 ALA 49 -10.881 -7.552 8.548 381 H LYS 50 HN LYS 50 -12.004 -9.057 8.034 382 HA LYS 50 HA LYS 50 -12.424 -11.614 7.035 383 1HB LYS 50 HB2 LYS 50 -14.724 -9.799 7.765 384 2HB LYS 50 HB1 LYS 50 -14.603 -11.540 7.996 385 1HG LYS 50 HG2 LYS 50 -13.904 -11.031 10.100 386 2HG LYS 50 HG1 LYS 50 -12.373 -10.609 9.339 387 1HD LYS 50 HD2 LYS 50 -13.376 -8.278 8.955 388 2HD LYS 50 HD1 LYS 50 -14.662 -8.761 10.056 389 1HE LYS 50 HE2 LYS 50 -12.983 -9.249 11.805 390 2HE LYS 50 HE1 LYS 50 -11.696 -8.775 10.705 391 1HZ LYS 50 HZ1 LYS 50 -12.740 -6.562 10.576 392 2HZ LYS 50 HZ3 LYS 50 -13.857 -7.043 11.760 393 3HZ LYS 50 HZ2 LYS 50 -12.203 -6.959 12.137 394 H ALA 51 HN ALA 51 -13.797 -8.593 5.791 395 HA ALA 51 HA ALA 51 -15.297 -9.882 3.678 396 1HB ALA 51 HB3 ALA 51 -15.639 -7.526 4.686 397 2HB ALA 51 HB2 ALA 51 -14.343 -7.023 3.605 398 3HB ALA 51 HB1 ALA 51 -15.829 -7.698 2.944 Raw file had 398 H/Q atoms Start of MODEL 47 1 OH TYR 1 OH TYR 1 31.107 1.671 -12.127 2 1H TYR 1 HT2 TYR 1 25.890 0.169 -8.180 3 2H TYR 1 HT1 TYR 1 26.875 0.590 -9.496 4 3H TYR 1 HT3 TYR 1 27.306 1.070 -7.926 5 HA TYR 1 HA TYR 1 26.128 2.915 -8.078 6 1HB TYR 1 HB2 TYR 1 25.136 2.160 -10.812 7 2HB TYR 1 HB1 TYR 1 25.656 3.735 -10.219 8 HD1 TYR 1 HD2 TYR 1 28.058 4.253 -9.999 9 HD2 TYR 1 HD1 TYR 1 26.776 0.496 -11.530 10 HE1 TYR 1 HE2 TYR 1 30.321 3.820 -10.835 11 HE2 TYR 1 HE1 TYR 1 29.040 0.065 -12.366 12 HH TYR 1 HH TYR 1 31.390 2.439 -12.629 13 H ALA 2 HN ALA 2 24.626 -0.021 -8.145 14 HA ALA 2 HA ALA 2 21.873 1.062 -8.277 15 1HB ALA 2 HB2 ALA 2 22.480 -1.129 -9.357 16 2HB ALA 2 HB1 ALA 2 22.761 -1.784 -7.747 17 3HB ALA 2 HB3 ALA 2 21.149 -1.245 -8.210 18 H SER 3 HN SER 3 21.438 2.178 -6.433 19 HA SER 3 HA SER 3 21.372 0.610 -3.927 20 1HB SER 3 HB2 SER 3 22.961 3.165 -4.282 21 2HB SER 3 HB1 SER 3 22.452 2.568 -2.690 22 HG SER 3 HG1 SER 3 24.547 1.778 -3.655 23 H LEU 4 HN LEU 4 21.249 3.828 -3.187 24 HA LEU 4 HA LEU 4 18.603 3.946 -2.371 25 1HB LEU 4 HB2 LEU 4 20.551 6.015 -3.282 26 2HB LEU 4 HB1 LEU 4 18.876 6.506 -3.058 27 HG LEU 4 HG LEU 4 20.204 4.864 -0.921 28 1HD1 LEU 4 HD13 LEU 4 20.605 7.823 -1.448 29 2HD1 LEU 4 HD12 LEU 4 20.865 7.095 0.134 30 3HD1 LEU 4 HD11 LEU 4 21.847 6.593 -1.237 31 1HD2 LEU 4 HD21 LEU 4 17.693 5.773 -1.167 32 2HD2 LEU 4 HD23 LEU 4 18.487 5.687 0.402 33 3HD2 LEU 4 HD22 LEU 4 18.414 7.218 -0.464 34 H GLU 5 HN GLU 5 16.767 3.616 -3.445 35 HA GLU 5 HA GLU 5 16.404 3.302 -6.176 36 1HB GLU 5 HB2 GLU 5 14.591 4.167 -3.966 37 2HB GLU 5 HB1 GLU 5 14.000 4.299 -5.619 38 1HG GLU 5 HG2 GLU 5 13.457 2.084 -4.590 39 2HG GLU 5 HG1 GLU 5 14.482 1.925 -6.015 40 H GLU 6 HN GLU 6 17.568 4.785 -7.407 41 HA GLU 6 HA GLU 6 16.855 7.654 -7.160 42 1HB GLU 6 HB2 GLU 6 18.770 8.108 -8.491 43 2HB GLU 6 HB1 GLU 6 19.260 6.802 -7.417 44 1HG GLU 6 HG2 GLU 6 18.431 5.234 -9.341 45 2HG GLU 6 HG1 GLU 6 18.568 6.671 -10.350 46 H GLN 7 HN GLN 7 15.316 5.244 -8.461 47 HA GLN 7 HA GLN 7 14.953 6.350 -11.185 48 1HB GLN 7 HB2 GLN 7 13.536 3.983 -9.949 49 2HB GLN 7 HB1 GLN 7 13.708 4.357 -11.661 50 1HG GLN 7 HG2 GLN 7 16.254 4.211 -11.259 51 2HG GLN 7 HG1 GLN 7 15.848 3.448 -9.724 52 1HE2 GLN 7 HE22 GLN 7 14.831 0.390 -11.198 53 2HE2 GLN 7 HE21 GLN 7 14.874 1.320 -9.779 54 H ASN 8 HN ASN 8 12.328 5.849 -11.684 55 HA ASN 8 HA ASN 8 11.020 8.144 -10.594 56 1HB ASN 8 HB2 ASN 8 10.004 5.724 -12.088 57 2HB ASN 8 HB1 ASN 8 8.932 7.027 -11.582 58 1HD2 ASN 8 HD22 ASN 8 11.792 8.805 -13.765 59 2HD2 ASN 8 HD21 ASN 8 12.051 8.238 -12.186 60 H ASN 9 HN ASN 9 11.423 4.964 -9.393 61 HA ASN 9 HA ASN 9 9.154 4.495 -7.839 62 1HB ASN 9 HB2 ASN 9 11.752 3.465 -7.957 63 2HB ASN 9 HB1 ASN 9 11.559 3.991 -6.286 64 1HD2 ASN 9 HD22 ASN 9 8.633 1.806 -5.832 65 2HD2 ASN 9 HD21 ASN 9 9.044 3.430 -5.562 66 H ASP 10 HN ASP 10 9.086 4.715 -5.361 67 HA ASP 10 HA ASP 10 10.248 7.244 -4.369 68 1HB ASP 10 HB2 ASP 10 7.268 6.894 -4.151 69 2HB ASP 10 HB1 ASP 10 8.220 8.367 -3.986 70 H ALA 11 HN ALA 11 7.952 7.146 -2.338 71 HA ALA 11 HA ALA 11 9.255 5.124 -0.581 72 1HB ALA 11 HB2 ALA 11 8.744 7.716 -0.065 73 2HB ALA 11 HB1 ALA 11 7.233 7.014 0.504 74 3HB ALA 11 HB3 ALA 11 8.764 6.489 1.197 75 H LEU 12 HN LEU 12 7.053 4.757 -2.701 76 HA LEU 12 HA LEU 12 4.875 3.709 -0.972 77 1HB LEU 12 HB2 LEU 12 4.980 3.719 -3.993 78 2HB LEU 12 HB1 LEU 12 3.560 3.553 -2.967 79 HG LEU 12 HG LEU 12 5.325 6.014 -3.180 80 1HD1 LEU 12 HD12 LEU 12 3.438 5.235 -4.953 81 2HD1 LEU 12 HD11 LEU 12 2.405 6.036 -3.773 82 3HD1 LEU 12 HD13 LEU 12 3.712 6.927 -4.549 83 1HD2 LEU 12 HD22 LEU 12 3.052 5.238 -1.363 84 2HD2 LEU 12 HD21 LEU 12 4.566 6.040 -0.956 85 3HD2 LEU 12 HD23 LEU 12 3.296 6.929 -1.789 86 H SER 13 HN SER 13 4.072 1.532 -1.335 87 HA SER 13 HA SER 13 6.237 -0.384 -1.506 88 1HB SER 13 HB2 SER 13 4.026 -0.439 -0.069 89 2HB SER 13 HB1 SER 13 3.380 -1.253 -1.508 90 HG SER 13 HG1 SER 13 5.220 -2.630 -1.432 91 HA PRO 14 HA PRO 14 5.676 -0.724 -6.013 92 1HB PRO 14 HB2 PRO 14 7.351 -3.058 -6.105 93 2HB PRO 14 HB1 PRO 14 7.728 -1.425 -6.655 94 1HG PRO 14 HG2 PRO 14 8.756 -2.771 -4.313 95 2HG PRO 14 HG1 PRO 14 9.113 -1.129 -4.850 96 1HD PRO 14 HD1 PRO 14 7.477 -1.952 -2.613 97 2HD PRO 14 HD2 PRO 14 7.857 -0.298 -3.135 98 H ALA 15 HN ALA 15 4.766 -2.765 -3.544 99 HA ALA 15 HA ALA 15 3.650 -4.862 -5.315 100 1HB ALA 15 HB1 ALA 15 3.886 -4.534 -2.329 101 2HB ALA 15 HB3 ALA 15 2.823 -5.753 -3.023 102 3HB ALA 15 HB2 ALA 15 4.552 -5.805 -3.350 103 H ILE 16 HN ILE 16 2.769 -1.855 -4.352 104 HA ILE 16 HA ILE 16 -0.074 -2.422 -3.837 105 HB ILE 16 HB ILE 16 1.404 -0.479 -2.865 106 1HG1 ILE 16 HG12 ILE 16 -1.425 -0.143 -3.918 107 2HG1 ILE 16 HG11 ILE 16 -0.953 -0.722 -2.325 108 1HG2 ILE 16 HG21 ILE 16 1.913 0.223 -5.323 109 2HG2 ILE 16 HG23 ILE 16 0.307 0.946 -5.285 110 3HG2 ILE 16 HG22 ILE 16 1.543 1.487 -4.155 111 1HD1 ILE 16 HD3 ILE 16 0.291 1.582 -2.140 112 2HD1 ILE 16 HD2 ILE 16 -0.786 2.070 -3.445 113 3HD1 ILE 16 HD1 ILE 16 -1.453 1.537 -1.906 114 NH1 ARG 17 NH2 ARG 17 5.699 -1.821 -9.156 115 NH2 ARG 17 NH1 ARG 17 7.058 0.012 -9.052 116 H ARG 17 HN ARG 17 1.719 -2.527 -6.524 117 HA ARG 17 HA ARG 17 -0.173 -1.078 -8.285 118 1HB ARG 17 HB2 ARG 17 2.265 -2.689 -9.074 119 2HB ARG 17 HB1 ARG 17 1.412 -1.501 -10.053 120 1HG ARG 17 HG2 ARG 17 1.946 0.158 -8.121 121 2HG ARG 17 HG1 ARG 17 3.133 -1.039 -7.616 122 1HD ARG 17 HD2 ARG 17 3.723 -0.925 -10.255 123 2HD ARG 17 HD1 ARG 17 3.121 0.715 -10.022 124 HE ARG 17 HE ARG 17 4.888 1.050 -8.342 125 1HH1 ARG 17 HH21 ARG 17 4.776 -2.205 -9.136 126 2HH1 ARG 17 HH22 ARG 17 6.488 -2.424 -9.274 127 1HH2 ARG 17 HH11 ARG 17 7.154 1.003 -8.952 128 2HH2 ARG 17 HH12 ARG 17 7.871 -0.559 -9.168 129 NH1 ARG 18 NH2 ARG 18 4.582 -9.104 -10.541 130 NH2 ARG 18 NH1 ARG 18 5.656 -7.762 -9.035 131 H ARG 18 HN ARG 18 1.311 -4.318 -8.351 132 HA ARG 18 HA ARG 18 -0.861 -5.395 -9.953 133 1HB ARG 18 HB2 ARG 18 1.454 -6.673 -8.487 134 2HB ARG 18 HB1 ARG 18 0.286 -7.604 -9.418 135 1HG ARG 18 HG2 ARG 18 0.818 -6.256 -11.427 136 2HG ARG 18 HG1 ARG 18 1.988 -5.330 -10.495 137 1HD ARG 18 HD2 ARG 18 2.191 -8.335 -10.584 138 2HD ARG 18 HD1 ARG 18 2.827 -7.374 -11.918 139 HE ARG 18 HE ARG 18 3.911 -6.163 -9.679 140 1HH1 ARG 18 HH21 ARG 18 3.824 -9.239 -11.178 141 2HH1 ARG 18 HH22 ARG 18 5.261 -9.826 -10.411 142 1HH2 ARG 18 HH11 ARG 18 5.703 -6.892 -8.545 143 2HH2 ARG 18 HH12 ARG 18 6.353 -8.462 -8.880 144 H LEU 19 HN LEU 19 -1.169 -4.280 -7.060 145 HA LEU 19 HA LEU 19 -2.242 -6.573 -5.594 146 1HB LEU 19 HB2 LEU 19 -1.248 -4.242 -4.741 147 2HB LEU 19 HB1 LEU 19 -2.936 -3.766 -4.849 148 HG LEU 19 HG LEU 19 -3.507 -5.850 -3.499 149 1HD1 LEU 19 HD13 LEU 19 -0.686 -6.303 -3.881 150 2HD1 LEU 19 HD12 LEU 19 -0.998 -6.109 -2.161 151 3HD1 LEU 19 HD11 LEU 19 -1.858 -7.340 -3.079 152 1HD2 LEU 19 HD21 LEU 19 -3.402 -3.580 -2.506 153 2HD2 LEU 19 HD23 LEU 19 -2.862 -4.804 -1.361 154 3HD2 LEU 19 HD22 LEU 19 -1.683 -3.800 -2.199 155 H LEU 20 HN LEU 20 -3.766 -3.547 -6.693 156 HA LEU 20 HA LEU 20 -6.442 -4.381 -6.396 157 1HB LEU 20 HB2 LEU 20 -5.073 -2.363 -8.137 158 2HB LEU 20 HB1 LEU 20 -6.776 -2.708 -8.414 159 HG LEU 20 HG LEU 20 -5.906 -2.250 -5.589 160 1HD1 LEU 20 HD12 LEU 20 -6.253 -0.054 -7.659 161 2HD1 LEU 20 HD11 LEU 20 -6.157 0.210 -5.920 162 3HD1 LEU 20 HD13 LEU 20 -4.768 -0.434 -6.790 163 1HD2 LEU 20 HD22 LEU 20 -8.278 -2.815 -6.512 164 2HD2 LEU 20 HD21 LEU 20 -8.141 -1.507 -5.341 165 3HD2 LEU 20 HD23 LEU 20 -8.302 -1.141 -7.056 166 H ALA 21 HN ALA 21 -4.137 -5.671 -8.439 167 HA ALA 21 HA ALA 21 -6.160 -6.573 -10.441 168 1HB ALA 21 HB3 ALA 21 -3.555 -5.651 -10.750 169 2HB ALA 21 HB2 ALA 21 -3.408 -7.397 -10.934 170 3HB ALA 21 HB1 ALA 21 -4.506 -6.492 -11.971 171 H GLU 22 HN GLU 22 -4.231 -7.650 -7.801 172 HA GLU 22 HA GLU 22 -4.420 -10.490 -8.549 173 1HB GLU 22 HB2 GLU 22 -2.509 -9.325 -7.220 174 2HB GLU 22 HB1 GLU 22 -3.588 -9.487 -5.842 175 1HG GLU 22 HG2 GLU 22 -2.299 -11.481 -5.796 176 2HG GLU 22 HG1 GLU 22 -3.811 -11.972 -6.554 177 H HIS 23 HN HIS 23 -5.832 -8.315 -6.131 178 HA HIS 23 HA HIS 23 -7.698 -10.490 -5.309 179 1HB HIS 23 HB2 HIS 23 -7.501 -7.752 -4.053 180 2HB HIS 23 HB1 HIS 23 -8.118 -9.240 -3.338 181 HD1 HIS 23 HD1 HIS 23 -6.377 -10.690 -2.294 182 HD2 HIS 23 HD2 HIS 23 -4.630 -7.694 -4.394 183 HE1 HIS 23 HE1 HIS 23 -4.020 -10.820 -1.725 184 H ASN 24 HN ASN 24 -7.570 -7.424 -6.938 185 HA ASN 24 HA ASN 24 -9.207 -6.270 -8.162 186 1HB ASN 24 HB2 ASN 24 -9.577 -8.753 -8.901 187 2HB ASN 24 HB1 ASN 24 -11.028 -8.651 -7.907 188 1HD2 ASN 24 HD22 ASN 24 -11.111 -7.079 -11.565 189 2HD2 ASN 24 HD21 ASN 24 -9.943 -8.188 -11.028 190 H LEU 25 HN LEU 25 -9.440 -4.908 -6.266 191 HA LEU 25 HA LEU 25 -11.995 -5.365 -4.770 192 1HB LEU 25 HB2 LEU 25 -9.571 -3.709 -4.025 193 2HB LEU 25 HB1 LEU 25 -11.036 -3.830 -3.061 194 HG LEU 25 HG LEU 25 -9.289 -6.193 -3.853 195 1HD1 LEU 25 HD12 LEU 25 -8.234 -4.567 -2.233 196 2HD1 LEU 25 HD11 LEU 25 -9.588 -4.855 -1.145 197 3HD1 LEU 25 HD13 LEU 25 -8.496 -6.172 -1.557 198 1HD2 LEU 25 HD22 LEU 25 -11.872 -5.877 -2.365 199 2HD2 LEU 25 HD21 LEU 25 -11.348 -7.177 -3.428 200 3HD2 LEU 25 HD23 LEU 25 -10.734 -7.085 -1.782 201 H ASP 26 HN ASP 26 -13.577 -3.851 -4.865 202 HA ASP 26 HA ASP 26 -13.159 -1.620 -6.777 203 1HB ASP 26 HB2 ASP 26 -15.678 -2.751 -5.528 204 2HB ASP 26 HB1 ASP 26 -15.645 -1.425 -6.689 205 H ALA 27 HN ALA 27 -11.980 -0.200 -5.432 206 HA ALA 27 HA ALA 27 -12.528 0.583 -2.813 207 1HB ALA 27 HB1 ALA 27 -11.375 1.971 -5.187 208 2HB ALA 27 HB3 ALA 27 -11.800 2.962 -3.794 209 3HB ALA 27 HB2 ALA 27 -10.646 1.644 -3.617 210 H SER 28 HN SER 28 -14.499 0.994 -5.558 211 HA SER 28 HA SER 28 -15.920 3.344 -5.136 212 1HB SER 28 HB2 SER 28 -16.724 0.627 -6.122 213 2HB SER 28 HB1 SER 28 -17.984 1.848 -5.853 214 HG SER 28 HG1 SER 28 -16.371 3.290 -6.971 215 H ALA 29 HN ALA 29 -16.025 0.393 -3.270 216 HA ALA 29 HA ALA 29 -18.265 1.369 -1.617 217 1HB ALA 29 HB1 ALA 29 -16.591 -1.143 -1.615 218 2HB ALA 29 HB3 ALA 29 -17.726 -0.787 -0.317 219 3HB ALA 29 HB2 ALA 29 -18.308 -0.980 -1.968 220 H ILE 30 HN ILE 30 -14.785 1.050 -1.475 221 HA ILE 30 HA ILE 30 -14.651 1.790 1.359 222 HB ILE 30 HB ILE 30 -12.427 1.692 -0.699 223 1HG1 ILE 30 HG12 ILE 30 -13.519 -0.480 -0.641 224 2HG1 ILE 30 HG11 ILE 30 -11.998 -0.608 0.225 225 1HG2 ILE 30 HG23 ILE 30 -12.544 2.101 2.253 226 2HG2 ILE 30 HG22 ILE 30 -11.266 1.049 1.663 227 3HG2 ILE 30 HG21 ILE 30 -11.381 2.704 1.081 228 1HD1 ILE 30 HD3 ILE 30 -13.461 -0.038 2.343 229 2HD1 ILE 30 HD2 ILE 30 -14.804 -0.546 1.329 230 3HD1 ILE 30 HD1 ILE 30 -13.500 -1.670 1.692 231 H LYS 31 HN LYS 31 -13.323 3.701 2.015 232 HA LYS 31 HA LYS 31 -13.431 5.947 0.086 233 1HB LYS 31 HB2 LYS 31 -14.974 7.196 1.218 234 2HB LYS 31 HB1 LYS 31 -15.495 5.642 1.834 235 1HG LYS 31 HG2 LYS 31 -13.553 7.527 3.245 236 2HG LYS 31 HG1 LYS 31 -15.236 7.283 3.662 237 1HD LYS 31 HD2 LYS 31 -13.817 4.737 3.516 238 2HD LYS 31 HD1 LYS 31 -13.087 5.825 4.686 239 1HE LYS 31 HE2 LYS 31 -16.025 5.071 4.542 240 2HE LYS 31 HE1 LYS 31 -14.872 4.492 5.738 241 1HZ LYS 31 HZ1 LYS 31 -14.516 6.877 6.338 242 2HZ LYS 31 HZ3 LYS 31 -15.854 7.258 5.363 243 3HZ LYS 31 HZ2 LYS 31 -16.050 6.254 6.720 244 H GLY 32 HN GLY 32 -11.831 7.446 0.363 245 1HA GLY 32 HA2 GLY 32 -9.742 6.706 2.338 246 2HA GLY 32 HA1 GLY 32 -9.501 7.741 0.935 247 H THR 33 HN THR 33 -8.468 8.675 3.180 248 HA THR 33 HA THR 33 -10.297 10.919 3.889 249 HB THR 33 HB THR 33 -9.488 10.722 6.295 250 HG1 THR 33 HG1 THR 33 -8.395 8.773 6.725 251 1HG2 THR 33 HG21 THR 33 -11.645 9.562 5.458 252 2HG2 THR 33 HG23 THR 33 -10.671 8.101 5.325 253 3HG2 THR 33 HG22 THR 33 -10.904 8.864 6.895 254 H GLY 34 HN GLY 34 -7.528 10.076 2.499 255 1HA GLY 34 HA2 GLY 34 -5.458 11.580 3.672 256 2HA GLY 34 HA1 GLY 34 -5.598 11.293 1.939 257 H VAL 35 HN VAL 35 -4.584 13.548 2.076 258 HA VAL 35 HA VAL 35 -6.291 15.772 2.808 259 HB VAL 35 HB VAL 35 -3.987 15.914 0.866 260 1HG1 VAL 35 HG13 VAL 35 -5.422 17.935 1.355 261 2HG1 VAL 35 HG12 VAL 35 -4.938 17.804 3.043 262 3HG1 VAL 35 HG11 VAL 35 -3.731 18.141 1.805 263 1HG2 VAL 35 HG21 VAL 35 -4.011 15.317 3.802 264 2HG2 VAL 35 HG23 VAL 35 -2.901 14.749 2.559 265 3HG2 VAL 35 HG22 VAL 35 -2.758 16.388 3.185 266 H GLY 36 HN GLY 36 -8.245 15.661 1.743 267 1HA GLY 36 HA2 GLY 36 -9.520 16.552 -0.110 268 2HA GLY 36 HA1 GLY 36 -8.131 16.282 -1.158 269 H GLY 37 HN GLY 37 -9.522 13.965 1.103 270 1HA GLY 37 HA2 GLY 37 -10.450 11.841 0.730 271 2HA GLY 37 HA1 GLY 37 -11.150 12.529 -0.733 272 NH1 ARG 38 NH2 ARG 38 -1.618 13.847 -1.789 273 NH2 ARG 38 NH1 ARG 38 -0.812 11.780 -1.239 274 H ARG 38 HN ARG 38 -7.800 11.895 0.291 275 HA ARG 38 HA ARG 38 -7.304 10.660 -2.365 276 1HB ARG 38 HB2 ARG 38 -5.722 12.162 -0.442 277 2HB ARG 38 HB1 ARG 38 -4.909 10.678 -0.928 278 1HG ARG 38 HG2 ARG 38 -5.113 11.263 -3.275 279 2HG ARG 38 HG1 ARG 38 -6.124 12.650 -2.888 280 1HD ARG 38 HD2 ARG 38 -3.844 13.433 -3.285 281 2HD ARG 38 HD1 ARG 38 -4.205 13.607 -1.569 282 HE ARG 38 HE ARG 38 -2.993 11.042 -2.085 283 1HH1 ARG 38 HH21 ARG 38 -2.369 14.409 -2.134 284 2HH1 ARG 38 HH22 ARG 38 -0.754 14.275 -1.522 285 1HH2 ARG 38 HH11 ARG 38 -0.959 10.793 -1.174 286 2HH2 ARG 38 HH12 ARG 38 0.066 12.174 -0.964 287 H LEU 39 HN LEU 39 -7.550 8.524 -2.505 288 HA LEU 39 HA LEU 39 -7.620 6.806 -0.170 289 1HB LEU 39 HB2 LEU 39 -8.824 6.482 -2.434 290 2HB LEU 39 HB1 LEU 39 -7.288 5.846 -3.009 291 HG LEU 39 HG LEU 39 -7.458 4.433 -0.736 292 1HD1 LEU 39 HD13 LEU 39 -9.593 5.526 -0.073 293 2HD1 LEU 39 HD12 LEU 39 -10.345 4.922 -1.546 294 3HD1 LEU 39 HD11 LEU 39 -9.799 3.794 -0.310 295 1HD2 LEU 39 HD21 LEU 39 -8.697 3.942 -3.443 296 2HD2 LEU 39 HD23 LEU 39 -7.222 3.256 -2.768 297 3HD2 LEU 39 HD22 LEU 39 -8.792 2.714 -2.184 298 H THR 40 HN THR 40 -6.126 5.216 0.438 299 HA THR 40 HA THR 40 -3.458 5.293 -0.884 300 HB THR 40 HB THR 40 -2.291 5.839 1.105 301 HG1 THR 40 HG1 THR 40 -3.038 4.461 2.571 302 1HG2 THR 40 HG23 THR 40 -3.937 7.737 0.466 303 2HG2 THR 40 HG22 THR 40 -4.975 7.108 1.742 304 3HG2 THR 40 HG21 THR 40 -3.375 7.731 2.135 305 NH1 ARG 41 NH2 ARG 41 -0.176 0.597 4.512 306 NH2 ARG 41 NH1 ARG 41 0.891 -1.409 4.278 307 H ARG 41 HN ARG 41 -2.376 3.732 1.394 308 HA ARG 41 HA ARG 41 -3.469 1.106 0.537 309 1HB ARG 41 HB2 ARG 41 -0.996 1.571 0.450 310 2HB ARG 41 HB1 ARG 41 -1.009 1.674 2.207 311 1HG ARG 41 HG2 ARG 41 -1.897 -0.630 2.339 312 2HG ARG 41 HG1 ARG 41 -1.900 -0.734 0.583 313 1HD ARG 41 HD2 ARG 41 0.137 -1.776 1.639 314 2HD ARG 41 HD1 ARG 41 0.526 -0.476 0.514 315 HE ARG 41 HE ARG 41 1.416 0.718 2.337 316 1HH1 ARG 41 HH21 ARG 41 -0.468 1.464 4.107 317 2HH1 ARG 41 HH22 ARG 41 -0.393 0.392 5.467 318 1HH2 ARG 41 HH11 ARG 41 1.398 -2.047 3.698 319 2HH2 ARG 41 HH12 ARG 41 0.692 -1.648 5.228 320 H GLU 42 HN GLU 42 -2.591 2.809 3.537 321 HA GLU 42 HA GLU 42 -3.489 0.915 5.387 322 1HB GLU 42 HB2 GLU 42 -3.626 2.750 6.937 323 2HB GLU 42 HB1 GLU 42 -2.266 3.047 5.878 324 1HG GLU 42 HG2 GLU 42 -3.245 5.093 5.584 325 2HG GLU 42 HG1 GLU 42 -4.306 4.227 4.476 326 H ASP 43 HN ASP 43 -5.301 2.505 3.055 327 HA ASP 43 HA ASP 43 -7.814 2.418 4.630 328 1HB ASP 43 HB2 ASP 43 -6.960 3.664 2.055 329 2HB ASP 43 HB1 ASP 43 -8.663 3.252 2.242 330 H VAL 44 HN VAL 44 -6.613 1.208 1.505 331 HA VAL 44 HA VAL 44 -8.822 -0.621 1.144 332 HB VAL 44 HB VAL 44 -6.076 -0.487 -0.126 333 1HG1 VAL 44 HG11 VAL 44 -8.459 -2.283 -0.642 334 2HG1 VAL 44 HG13 VAL 44 -7.258 -1.953 -1.887 335 3HG1 VAL 44 HG12 VAL 44 -6.780 -2.753 -0.392 336 1HG2 VAL 44 HG23 VAL 44 -8.261 1.180 -0.394 337 2HG2 VAL 44 HG22 VAL 44 -7.018 0.951 -1.621 338 3HG2 VAL 44 HG21 VAL 44 -8.514 0.025 -1.699 339 H GLU 45 HN GLU 45 -5.522 -0.960 2.367 340 HA GLU 45 HA GLU 45 -5.252 -3.707 2.613 341 1HB GLU 45 HB2 GLU 45 -3.768 -1.698 3.488 342 2HB GLU 45 HB1 GLU 45 -4.580 -2.048 5.010 343 1HG GLU 45 HG2 GLU 45 -3.009 -4.025 3.321 344 2HG GLU 45 HG1 GLU 45 -2.513 -3.359 4.874 345 H LYS 46 HN LYS 46 -7.169 -1.574 4.671 346 HA LYS 46 HA LYS 46 -7.969 -3.759 6.444 347 1HB LYS 46 HB2 LYS 46 -8.892 -0.894 6.160 348 2HB LYS 46 HB1 LYS 46 -9.558 -2.004 7.350 349 1HG LYS 46 HG2 LYS 46 -6.628 -2.026 7.325 350 2HG LYS 46 HG1 LYS 46 -7.280 -0.432 7.687 351 1HD LYS 46 HD2 LYS 46 -8.278 -2.938 9.069 352 2HD LYS 46 HD1 LYS 46 -6.933 -1.992 9.696 353 1HE LYS 46 HE2 LYS 46 -9.243 -0.335 8.965 354 2HE LYS 46 HE1 LYS 46 -9.616 -1.511 10.219 355 1HZ LYS 46 HZ3 LYS 46 -7.616 -0.715 11.413 356 2HZ LYS 46 HZ2 LYS 46 -7.459 0.520 10.258 357 3HZ LYS 46 HZ1 LYS 46 -8.834 0.457 11.252 358 H HIS 47 HN HIS 47 -8.522 -4.470 3.836 359 HA HIS 47 HA HIS 47 -11.454 -4.779 3.985 360 1HB HIS 47 HB2 HIS 47 -10.978 -2.691 2.628 361 2HB HIS 47 HB1 HIS 47 -10.177 -3.729 1.451 362 HD1 HIS 47 HD1 HIS 47 -13.446 -4.018 3.215 363 HD2 HIS 47 HD2 HIS 47 -11.941 -4.299 -0.543 364 HE1 HIS 47 HE1 HIS 47 -15.349 -4.592 1.822 365 H LEU 48 HN LEU 48 -8.717 -6.274 3.880 366 HA LEU 48 HA LEU 48 -9.326 -8.137 1.642 367 1HB LEU 48 HB2 LEU 48 -6.910 -7.529 3.289 368 2HB LEU 48 HB1 LEU 48 -7.060 -9.143 2.606 369 HG LEU 48 HG LEU 48 -7.595 -6.784 0.827 370 1HD1 LEU 48 HD11 LEU 48 -4.858 -7.790 1.677 371 2HD1 LEU 48 HD13 LEU 48 -5.136 -6.775 0.265 372 3HD1 LEU 48 HD12 LEU 48 -5.490 -6.158 1.876 373 1HD2 LEU 48 HD21 LEU 48 -7.832 -9.331 0.284 374 2HD2 LEU 48 HD23 LEU 48 -7.002 -8.305 -0.882 375 3HD2 LEU 48 HD22 LEU 48 -6.073 -9.319 0.217 376 H ALA 49 HN ALA 49 -8.236 -8.492 5.018 377 HA ALA 49 HA ALA 49 -10.338 -10.543 5.431 378 1HB ALA 49 HB3 ALA 49 -7.381 -11.064 5.832 379 2HB ALA 49 HB2 ALA 49 -8.669 -12.145 6.350 380 3HB ALA 49 HB1 ALA 49 -8.419 -11.832 4.635 381 H LYS 50 HN LYS 50 -11.295 -9.195 6.952 382 HA LYS 50 HA LYS 50 -9.788 -8.951 9.518 383 1HB LYS 50 HB2 LYS 50 -11.242 -6.778 8.020 384 2HB LYS 50 HB1 LYS 50 -11.029 -6.689 9.765 385 1HG LYS 50 HG2 LYS 50 -8.618 -7.356 8.131 386 2HG LYS 50 HG1 LYS 50 -9.203 -5.698 8.058 387 1HD LYS 50 HD2 LYS 50 -8.991 -5.420 10.430 388 2HD LYS 50 HD1 LYS 50 -8.756 -7.146 10.680 389 1HE LYS 50 HE2 LYS 50 -6.637 -7.017 9.367 390 2HE LYS 50 HE1 LYS 50 -6.861 -5.279 9.217 391 1HZ LYS 50 HZ1 LYS 50 -7.095 -5.584 11.846 392 2HZ LYS 50 HZ3 LYS 50 -6.015 -6.849 11.500 393 3HZ LYS 50 HZ2 LYS 50 -5.623 -5.254 11.066 394 H ALA 51 HN ALA 51 -12.268 -10.352 8.074 395 HA ALA 51 HA ALA 51 -13.858 -10.423 10.575 396 1HB ALA 51 HB3 ALA 51 -14.717 -9.178 8.061 397 2HB ALA 51 HB2 ALA 51 -15.849 -10.386 8.664 398 3HB ALA 51 HB1 ALA 51 -15.396 -9.020 9.679 Raw file had 398 H/Q atoms Start of MODEL 48 1 OH TYR 1 OH TYR 1 26.822 9.616 -11.255 2 1H TYR 1 HT2 TYR 1 27.287 3.810 -8.159 3 2H TYR 1 HT1 TYR 1 25.865 4.528 -8.748 4 3H TYR 1 HT3 TYR 1 27.294 5.439 -8.634 5 HA TYR 1 HA TYR 1 27.255 5.330 -6.255 6 1HB TYR 1 HB2 TYR 1 24.414 6.001 -6.924 7 2HB TYR 1 HB1 TYR 1 25.560 6.879 -5.913 8 HD1 TYR 1 HD2 TYR 1 24.838 5.967 -9.456 9 HD2 TYR 1 HD1 TYR 1 26.870 8.631 -6.836 10 HE1 TYR 1 HE2 TYR 1 25.432 7.388 -11.362 11 HE2 TYR 1 HE1 TYR 1 27.464 10.052 -8.743 12 HH TYR 1 HH TYR 1 26.679 10.530 -10.999 13 H ALA 2 HN ALA 2 25.059 5.139 -4.636 14 HA ALA 2 HA ALA 2 24.016 2.377 -4.938 15 1HB ALA 2 HB2 ALA 2 25.941 3.309 -2.862 16 2HB ALA 2 HB1 ALA 2 24.653 2.227 -2.340 17 3HB ALA 2 HB3 ALA 2 25.773 1.720 -3.601 18 H SER 3 HN SER 3 22.091 3.748 -5.310 19 HA SER 3 HA SER 3 21.023 5.126 -2.924 20 1HB SER 3 HB2 SER 3 19.878 4.778 -5.718 21 2HB SER 3 HB1 SER 3 19.160 5.775 -4.438 22 HG SER 3 HG1 SER 3 21.889 6.037 -5.013 23 H LEU 4 HN LEU 4 21.127 2.015 -4.018 24 HA LEU 4 HA LEU 4 18.406 1.173 -3.485 25 1HB LEU 4 HB2 LEU 4 20.682 0.004 -4.590 26 2HB LEU 4 HB1 LEU 4 20.418 -0.898 -3.102 27 HG LEU 4 HG LEU 4 18.340 -0.386 -5.258 28 1HD1 LEU 4 HD11 LEU 4 20.191 -2.083 -5.725 29 2HD1 LEU 4 HD13 LEU 4 19.572 -3.007 -4.360 30 3HD1 LEU 4 HD12 LEU 4 18.553 -2.728 -5.769 31 1HD2 LEU 4 HD23 LEU 4 18.201 -1.324 -2.455 32 2HD2 LEU 4 HD22 LEU 4 16.931 -0.654 -3.476 33 3HD2 LEU 4 HD21 LEU 4 17.366 -2.355 -3.613 34 H GLU 5 HN GLU 5 21.411 1.179 -1.619 35 HA GLU 5 HA GLU 5 20.051 0.056 0.736 36 1HB GLU 5 HB2 GLU 5 22.456 0.828 1.690 37 2HB GLU 5 HB1 GLU 5 22.212 -0.690 0.832 38 1HG GLU 5 HG2 GLU 5 22.833 1.846 -0.685 39 2HG GLU 5 HG1 GLU 5 24.128 0.880 0.019 40 H GLU 6 HN GLU 6 20.783 3.146 -0.576 41 HA GLU 6 HA GLU 6 20.791 4.660 1.874 42 1HB GLU 6 HB2 GLU 6 21.545 5.403 -0.478 43 2HB GLU 6 HB1 GLU 6 19.840 5.719 -0.783 44 1HG GLU 6 HG2 GLU 6 20.442 7.785 0.074 45 2HG GLU 6 HG1 GLU 6 20.045 6.969 1.584 46 H GLN 7 HN GLN 7 18.269 3.481 -0.243 47 HA GLN 7 HA GLN 7 16.108 5.065 0.702 48 1HB GLN 7 HB2 GLN 7 16.278 3.247 -1.221 49 2HB GLN 7 HB1 GLN 7 15.661 2.180 0.033 50 1HG GLN 7 HG2 GLN 7 14.382 4.787 -0.864 51 2HG GLN 7 HG1 GLN 7 13.795 3.169 -1.241 52 1HE2 GLN 7 HE22 GLN 7 12.309 2.669 1.932 53 2HE2 GLN 7 HE21 GLN 7 12.745 1.960 0.454 54 H ASN 8 HN ASN 8 16.237 5.325 2.938 55 HA ASN 8 HA ASN 8 16.398 3.062 4.749 56 1HB ASN 8 HB2 ASN 8 15.457 5.014 6.340 57 2HB ASN 8 HB1 ASN 8 17.145 4.943 5.842 58 1HD2 ASN 8 HD22 ASN 8 14.687 7.826 4.296 59 2HD2 ASN 8 HD21 ASN 8 14.033 6.528 5.173 60 H ASN 9 HN ASN 9 14.708 2.451 6.263 61 HA ASN 9 HA ASN 9 12.540 1.641 6.673 62 1HB ASN 9 HB2 ASN 9 12.234 4.477 5.885 63 2HB ASN 9 HB1 ASN 9 10.773 3.504 5.754 64 1HD2 ASN 9 HD22 ASN 9 11.964 4.709 9.367 65 2HD2 ASN 9 HD21 ASN 9 12.553 5.356 7.912 66 H ASP 10 HN ASP 10 10.515 0.927 5.625 67 HA ASP 10 HA ASP 10 10.297 1.025 2.727 68 1HB ASP 10 HB2 ASP 10 11.536 -1.352 4.075 69 2HB ASP 10 HB1 ASP 10 10.527 -1.601 2.654 70 H ALA 11 HN ALA 11 8.322 1.808 4.063 71 HA ALA 11 HA ALA 11 6.594 -0.352 5.056 72 1HB ALA 11 HB2 ALA 11 6.311 2.636 4.810 73 2HB ALA 11 HB1 ALA 11 4.932 1.624 5.228 74 3HB ALA 11 HB3 ALA 11 6.350 1.655 6.272 75 H LEU 12 HN LEU 12 5.706 2.276 2.856 76 HA LEU 12 HA LEU 12 3.645 0.985 1.511 77 1HB LEU 12 HB2 LEU 12 5.626 2.709 0.019 78 2HB LEU 12 HB1 LEU 12 3.890 2.580 -0.234 79 HG LEU 12 HG LEU 12 5.320 3.868 2.109 80 1HD1 LEU 12 HD11 LEU 12 4.642 4.967 -0.255 81 2HD1 LEU 12 HD13 LEU 12 3.095 5.130 0.571 82 3HD1 LEU 12 HD12 LEU 12 4.541 5.867 1.254 83 1HD2 LEU 12 HD22 LEU 12 2.440 3.001 1.778 84 2HD2 LEU 12 HD21 LEU 12 3.519 2.689 3.133 85 3HD2 LEU 12 HD23 LEU 12 2.889 4.311 2.865 86 H SER 13 HN SER 13 3.468 -0.517 -0.100 87 HA SER 13 HA SER 13 5.972 -1.917 -0.830 88 1HB SER 13 HB2 SER 13 3.097 -2.765 -0.668 89 2HB SER 13 HB1 SER 13 4.259 -3.713 -1.618 90 HG SER 13 HG1 SER 13 4.961 -2.784 0.937 91 HA PRO 14 HA PRO 14 5.619 -0.247 -4.974 92 1HB PRO 14 HB2 PRO 14 6.877 -2.449 -6.264 93 2HB PRO 14 HB1 PRO 14 7.619 -0.917 -5.799 94 1HG PRO 14 HG2 PRO 14 7.933 -3.548 -4.543 95 2HG PRO 14 HG1 PRO 14 8.840 -2.068 -4.229 96 1HD PRO 14 HD1 PRO 14 6.867 -3.246 -2.538 97 2HD PRO 14 HD2 PRO 14 7.632 -1.655 -2.342 98 H ALA 15 HN ALA 15 4.940 -3.664 -4.399 99 HA ALA 15 HA ALA 15 3.395 -4.146 -6.752 100 1HB ALA 15 HB2 ALA 15 3.770 -5.468 -4.123 101 2HB ALA 15 HB1 ALA 15 2.297 -5.878 -4.995 102 3HB ALA 15 HB3 ALA 15 3.866 -6.145 -5.746 103 H ILE 16 HN ILE 16 2.745 -2.105 -4.185 104 HA ILE 16 HA ILE 16 0.054 -2.373 -3.554 105 HB ILE 16 HB ILE 16 1.481 -0.561 -2.673 106 1HG1 ILE 16 HG12 ILE 16 -0.948 0.547 -4.128 107 2HG1 ILE 16 HG11 ILE 16 -1.036 -0.382 -2.637 108 1HG2 ILE 16 HG21 ILE 16 2.489 -0.108 -4.994 109 2HG2 ILE 16 HG23 ILE 16 1.045 0.847 -5.315 110 3HG2 ILE 16 HG22 ILE 16 2.132 1.305 -4.007 111 1HD1 ILE 16 HD1 ILE 16 0.599 1.350 -1.652 112 2HD1 ILE 16 HD3 ILE 16 0.239 2.330 -3.070 113 3HD1 ILE 16 HD2 ILE 16 -1.046 1.904 -1.945 114 NH1 ARG 17 NH1 ARG 17 2.085 3.440 -8.379 115 NH2 ARG 17 NH2 ARG 17 3.809 2.722 -7.064 116 H ARG 17 HN ARG 17 1.421 -1.731 -6.631 117 HA ARG 17 HA ARG 17 -1.040 -0.626 -7.788 118 1HB ARG 17 HB2 ARG 17 1.687 -1.325 -8.807 119 2HB ARG 17 HB1 ARG 17 0.370 -1.163 -9.963 120 1HG ARG 17 HG2 ARG 17 -0.073 1.098 -9.274 121 2HG ARG 17 HG1 ARG 17 0.976 0.942 -7.869 122 1HD ARG 17 HD2 ARG 17 2.356 0.301 -10.378 123 2HD ARG 17 HD1 ARG 17 1.741 1.952 -10.348 124 HE ARG 17 HE ARG 17 3.959 0.969 -8.792 125 1HH1 ARG 17 HH11 ARG 17 1.489 3.290 -9.167 126 2HH1 ARG 17 HH12 ARG 17 1.974 4.260 -7.818 127 1HH2 ARG 17 HH21 ARG 17 4.506 2.032 -6.866 128 2HH2 ARG 17 HH22 ARG 17 3.727 3.530 -6.481 129 NH1 ARG 18 NH2 ARG 18 -0.049 -8.888 -11.540 130 NH2 ARG 18 NH1 ARG 18 2.162 -9.405 -11.288 131 H ARG 18 HN ARG 18 0.877 -3.561 -8.439 132 HA ARG 18 HA ARG 18 -1.298 -4.837 -9.867 133 1HB ARG 18 HB2 ARG 18 1.372 -5.757 -8.825 134 2HB ARG 18 HB1 ARG 18 0.226 -6.911 -9.498 135 1HG ARG 18 HG2 ARG 18 0.116 -5.573 -11.585 136 2HG ARG 18 HG1 ARG 18 1.280 -4.439 -10.913 137 1HD ARG 18 HD2 ARG 18 2.809 -5.793 -11.957 138 2HD ARG 18 HD1 ARG 18 2.601 -6.800 -10.527 139 HE ARG 18 HE ARG 18 1.426 -7.325 -13.193 140 1HH1 ARG 18 HH21 ARG 18 -0.747 -8.245 -11.852 141 2HH1 ARG 18 HH22 ARG 18 -0.320 -9.755 -11.120 142 1HH2 ARG 18 HH11 ARG 18 3.121 -9.151 -11.412 143 2HH2 ARG 18 HH12 ARG 18 1.929 -10.282 -10.865 144 H LEU 19 HN LEU 19 -1.395 -3.994 -6.851 145 HA LEU 19 HA LEU 19 -2.002 -6.525 -5.518 146 1HB LEU 19 HB2 LEU 19 -1.126 -4.387 -4.404 147 2HB LEU 19 HB1 LEU 19 -2.768 -3.769 -4.552 148 HG LEU 19 HG LEU 19 -3.320 -6.187 -3.489 149 1HD1 LEU 19 HD12 LEU 19 -0.874 -6.751 -3.406 150 2HD1 LEU 19 HD11 LEU 19 -0.640 -5.406 -2.294 151 3HD1 LEU 19 HD13 LEU 19 -1.638 -6.777 -1.819 152 1HD2 LEU 19 HD22 LEU 19 -2.584 -3.563 -2.196 153 2HD2 LEU 19 HD21 LEU 19 -4.181 -4.271 -2.417 154 3HD2 LEU 19 HD23 LEU 19 -3.087 -4.929 -1.205 155 H LEU 20 HN LEU 20 -3.860 -3.806 -6.820 156 HA LEU 20 HA LEU 20 -6.432 -4.899 -6.073 157 1HB LEU 20 HB2 LEU 20 -5.728 -2.878 -8.219 158 2HB LEU 20 HB1 LEU 20 -7.346 -3.184 -7.602 159 HG LEU 20 HG LEU 20 -4.994 -2.263 -5.908 160 1HD1 LEU 20 HD11 LEU 20 -5.944 -0.609 -7.625 161 2HD1 LEU 20 HD13 LEU 20 -7.443 -0.671 -6.703 162 3HD1 LEU 20 HD12 LEU 20 -5.968 -0.078 -5.946 163 1HD2 LEU 20 HD21 LEU 20 -7.841 -3.022 -5.341 164 2HD2 LEU 20 HD23 LEU 20 -6.399 -3.288 -4.365 165 3HD2 LEU 20 HD22 LEU 20 -7.141 -1.693 -4.424 166 H ALA 21 HN ALA 21 -4.261 -5.394 -8.722 167 HA ALA 21 HA ALA 21 -6.283 -6.611 -10.458 168 1HB ALA 21 HB1 ALA 21 -3.380 -6.021 -10.607 169 2HB ALA 21 HB3 ALA 21 -3.934 -7.406 -11.542 170 3HB ALA 21 HB2 ALA 21 -4.632 -5.815 -11.829 171 H GLU 22 HN GLU 22 -4.474 -7.595 -7.789 172 HA GLU 22 HA GLU 22 -4.480 -10.454 -8.596 173 1HB GLU 22 HB2 GLU 22 -2.530 -9.200 -7.380 174 2HB GLU 22 HB1 GLU 22 -3.511 -9.443 -5.939 175 1HG GLU 22 HG2 GLU 22 -3.659 -11.933 -6.938 176 2HG GLU 22 HG1 GLU 22 -2.118 -11.461 -7.648 177 H HIS 23 HN HIS 23 -6.579 -8.325 -7.242 178 HA HIS 23 HA HIS 23 -7.999 -10.514 -5.787 179 1HB HIS 23 HB2 HIS 23 -7.858 -7.652 -4.811 180 2HB HIS 23 HB1 HIS 23 -8.586 -9.024 -3.980 181 HD1 HIS 23 HD1 HIS 23 -6.516 -11.023 -3.957 182 HD2 HIS 23 HD2 HIS 23 -5.470 -7.116 -3.621 183 HE1 HIS 23 HE1 HIS 23 -4.317 -11.052 -2.928 184 H ASN 24 HN ASN 24 -8.139 -7.500 -7.562 185 HA ASN 24 HA ASN 24 -9.846 -6.668 -8.958 186 1HB ASN 24 HB2 ASN 24 -10.168 -9.312 -9.203 187 2HB ASN 24 HB1 ASN 24 -11.664 -8.951 -8.346 188 1HD2 ASN 24 HD22 ASN 24 -12.761 -6.677 -11.029 189 2HD2 ASN 24 HD21 ASN 24 -12.594 -6.636 -9.341 190 H LEU 25 HN LEU 25 -9.691 -5.849 -6.294 191 HA LEU 25 HA LEU 25 -12.474 -5.843 -5.285 192 1HB LEU 25 HB2 LEU 25 -9.850 -4.851 -4.168 193 2HB LEU 25 HB1 LEU 25 -11.388 -4.470 -3.403 194 HG LEU 25 HG LEU 25 -10.748 -7.330 -4.106 195 1HD1 LEU 25 HD13 LEU 25 -9.763 -5.783 -1.687 196 2HD1 LEU 25 HD12 LEU 25 -9.790 -7.541 -1.777 197 3HD1 LEU 25 HD11 LEU 25 -8.776 -6.618 -2.882 198 1HD2 LEU 25 HD23 LEU 25 -12.963 -6.137 -3.028 199 2HD2 LEU 25 HD22 LEU 25 -12.508 -7.806 -2.711 200 3HD2 LEU 25 HD21 LEU 25 -12.069 -6.543 -1.566 201 H ASP 26 HN ASP 26 -13.796 -4.087 -5.342 202 HA ASP 26 HA ASP 26 -12.982 -1.873 -7.098 203 1HB ASP 26 HB2 ASP 26 -15.338 -1.151 -6.863 204 2HB ASP 26 HB1 ASP 26 -15.231 -2.847 -7.326 205 H ALA 27 HN ALA 27 -11.711 -0.381 -6.139 206 HA ALA 27 HA ALA 27 -11.824 0.271 -3.336 207 1HB ALA 27 HB3 ALA 27 -10.374 1.224 -5.718 208 2HB ALA 27 HB2 ALA 27 -10.639 2.455 -4.487 209 3HB ALA 27 HB1 ALA 27 -9.791 0.969 -4.076 210 H SER 28 HN SER 28 -14.130 0.758 -5.521 211 HA SER 28 HA SER 28 -14.782 3.559 -5.071 212 1HB SER 28 HB2 SER 28 -16.756 1.461 -5.984 213 2HB SER 28 HB1 SER 28 -16.658 3.170 -6.453 214 HG SER 28 HG1 SER 28 -15.170 2.682 -7.853 215 H ALA 29 HN ALA 29 -15.289 0.624 -3.372 216 HA ALA 29 HA ALA 29 -17.490 1.796 -1.755 217 1HB ALA 29 HB3 ALA 29 -17.479 -0.625 -2.658 218 2HB ALA 29 HB2 ALA 29 -16.305 -0.949 -1.387 219 3HB ALA 29 HB1 ALA 29 -17.922 -0.389 -0.970 220 H ILE 30 HN ILE 30 -14.149 1.593 -1.737 221 HA ILE 30 HA ILE 30 -13.937 1.530 1.219 222 HB ILE 30 HB ILE 30 -11.728 1.828 -0.836 223 1HG1 ILE 30 HG12 ILE 30 -12.888 -0.249 -1.306 224 2HG1 ILE 30 HG11 ILE 30 -11.398 -0.652 -0.467 225 1HG2 ILE 30 HG22 ILE 30 -11.815 1.788 2.080 226 2HG2 ILE 30 HG21 ILE 30 -10.805 0.490 1.458 227 3HG2 ILE 30 HG23 ILE 30 -10.468 2.157 1.012 228 1HD1 ILE 30 HD3 ILE 30 -12.893 -0.514 1.699 229 2HD1 ILE 30 HD2 ILE 30 -14.229 -0.706 0.570 230 3HD1 ILE 30 HD1 ILE 30 -12.989 -1.948 0.685 231 H LYS 31 HN LYS 31 -12.991 3.248 2.403 232 HA LYS 31 HA LYS 31 -13.622 5.892 1.289 233 1HB LYS 31 HB2 LYS 31 -13.265 6.719 3.519 234 2HB LYS 31 HB1 LYS 31 -14.138 5.198 3.668 235 1HG LYS 31 HG2 LYS 31 -11.806 4.095 3.872 236 2HG LYS 31 HG1 LYS 31 -11.200 5.724 4.149 237 1HD LYS 31 HD2 LYS 31 -11.711 5.299 6.333 238 2HD LYS 31 HD1 LYS 31 -13.358 5.669 5.838 239 1HE LYS 31 HE2 LYS 31 -13.404 3.534 6.977 240 2HE LYS 31 HE1 LYS 31 -13.650 3.226 5.263 241 1HZ LYS 31 HZ1 LYS 31 -10.965 3.128 6.486 242 2HZ LYS 31 HZ3 LYS 31 -11.993 1.778 6.481 243 3HZ LYS 31 HZ2 LYS 31 -11.481 2.461 5.013 244 H GLY 32 HN GLY 32 -11.819 7.579 2.328 245 1HA GLY 32 HA2 GLY 32 -9.095 6.677 1.667 246 2HA GLY 32 HA1 GLY 32 -9.773 7.876 0.570 247 H THR 33 HN THR 33 -7.677 7.700 2.939 248 HA THR 33 HA THR 33 -8.327 10.432 3.931 249 HB THR 33 HB THR 33 -7.345 9.456 6.232 250 HG1 THR 33 HG1 THR 33 -7.651 7.300 6.328 251 1HG2 THR 33 HG23 THR 33 -10.136 9.186 5.099 252 2HG2 THR 33 HG22 THR 33 -9.771 8.566 6.706 253 3HG2 THR 33 HG21 THR 33 -9.575 10.281 6.359 254 H GLY 34 HN GLY 34 -6.666 11.079 2.451 255 1HA GLY 34 HA2 GLY 34 -3.950 10.715 3.609 256 2HA GLY 34 HA1 GLY 34 -4.176 10.385 1.894 257 H VAL 35 HN VAL 35 -2.395 12.224 2.242 258 HA VAL 35 HA VAL 35 -3.150 14.896 2.754 259 HB VAL 35 HB VAL 35 -1.147 13.923 0.701 260 1HG1 VAL 35 HG11 VAL 35 -1.538 16.561 2.151 261 2HG1 VAL 35 HG13 VAL 35 -0.073 16.147 1.266 262 3HG1 VAL 35 HG12 VAL 35 -1.607 16.285 0.412 263 1HG2 VAL 35 HG23 VAL 35 -1.211 13.536 3.497 264 2HG2 VAL 35 HG22 VAL 35 0.175 13.313 2.433 265 3HG2 VAL 35 HG21 VAL 35 -0.082 14.862 3.233 266 H GLY 36 HN GLY 36 -4.777 15.980 1.842 267 1HA GLY 36 HA2 GLY 36 -5.757 17.151 -0.022 268 2HA GLY 36 HA1 GLY 36 -4.977 16.010 -1.114 269 H GLY 37 HN GLY 37 -5.972 13.834 0.812 270 1HA GLY 37 HA2 GLY 37 -8.099 12.776 1.286 271 2HA GLY 37 HA1 GLY 37 -8.871 13.890 0.163 272 NH1 ARG 38 NH1 ARG 38 -0.219 11.236 -2.787 273 NH2 ARG 38 NH2 ARG 38 -0.473 13.302 -1.844 274 H ARG 38 HN ARG 38 -6.009 11.849 -0.279 275 HA ARG 38 HA ARG 38 -7.260 10.757 -2.740 276 1HB ARG 38 HB2 ARG 38 -4.925 9.838 -3.119 277 2HB ARG 38 HB1 ARG 38 -5.041 11.594 -3.085 278 1HG ARG 38 HG2 ARG 38 -4.224 11.687 -0.822 279 2HG ARG 38 HG1 ARG 38 -4.374 9.945 -0.631 280 1HD ARG 38 HD2 ARG 38 -2.348 9.585 -1.586 281 2HD ARG 38 HD1 ARG 38 -2.728 10.642 -2.945 282 HE ARG 38 HE ARG 38 -2.035 11.975 -0.397 283 1HH1 ARG 38 HH11 ARG 38 -0.524 10.287 -2.866 284 2HH1 ARG 38 HH12 ARG 38 0.561 11.556 -3.326 285 1HH2 ARG 38 HH21 ARG 38 -0.971 13.900 -1.217 286 2HH2 ARG 38 HH22 ARG 38 0.301 13.656 -2.367 287 H LEU 39 HN LEU 39 -6.483 8.369 -3.147 288 HA LEU 39 HA LEU 39 -7.396 6.812 -0.778 289 1HB LEU 39 HB2 LEU 39 -8.735 6.402 -2.732 290 2HB LEU 39 HB1 LEU 39 -7.310 6.191 -3.740 291 HG LEU 39 HG LEU 39 -6.744 4.110 -2.641 292 1HD1 LEU 39 HD11 LEU 39 -8.865 4.987 -0.672 293 2HD1 LEU 39 HD13 LEU 39 -8.390 3.296 -0.804 294 3HD1 LEU 39 HD12 LEU 39 -7.202 4.511 -0.343 295 1HD2 LEU 39 HD22 LEU 39 -8.887 4.369 -4.229 296 2HD2 LEU 39 HD21 LEU 39 -8.454 2.822 -3.508 297 3HD2 LEU 39 HD23 LEU 39 -9.713 3.812 -2.776 298 H THR 40 HN THR 40 -5.740 6.103 0.432 299 HA THR 40 HA THR 40 -3.208 5.286 -0.913 300 HB THR 40 HB THR 40 -2.129 5.614 1.214 301 HG1 THR 40 HG1 THR 40 -4.140 6.077 2.833 302 1HG2 THR 40 HG21 THR 40 -3.645 7.693 0.174 303 2HG2 THR 40 HG23 THR 40 -4.253 7.576 1.823 304 3HG2 THR 40 HG22 THR 40 -2.539 7.855 1.535 305 NH1 ARG 41 NH2 ARG 41 -1.354 -3.535 1.805 306 NH2 ARG 41 NH1 ARG 41 -0.227 -3.833 -0.159 307 H ARG 41 HN ARG 41 -2.428 3.642 1.369 308 HA ARG 41 HA ARG 41 -3.947 1.191 0.619 309 1HB ARG 41 HB2 ARG 41 -1.410 1.319 0.410 310 2HB ARG 41 HB1 ARG 41 -1.358 1.332 2.169 311 1HG ARG 41 HG2 ARG 41 -1.394 -0.934 2.029 312 2HG ARG 41 HG1 ARG 41 -3.097 -0.757 1.619 313 1HD ARG 41 HD2 ARG 41 -2.470 -0.581 -0.792 314 2HD ARG 41 HD1 ARG 41 -0.785 -0.853 -0.349 315 HE ARG 41 HE ARG 41 -2.834 -2.895 -0.526 316 1HH1 ARG 41 HH21 ARG 41 -2.113 -3.112 2.302 317 2HH1 ARG 41 HH22 ARG 41 -0.714 -4.134 2.286 318 1HH2 ARG 41 HH11 ARG 41 -0.139 -3.633 -1.135 319 2HH2 ARG 41 HH12 ARG 41 0.433 -4.436 0.289 320 H GLU 42 HN GLU 42 -3.275 3.306 3.271 321 HA GLU 42 HA GLU 42 -3.912 1.547 5.436 322 1HB GLU 42 HB2 GLU 42 -4.357 4.540 5.269 323 2HB GLU 42 HB1 GLU 42 -4.250 3.585 6.745 324 1HG GLU 42 HG2 GLU 42 -1.939 3.005 6.278 325 2HG GLU 42 HG1 GLU 42 -2.027 3.749 4.684 326 H ASP 43 HN ASP 43 -5.827 2.543 2.921 327 HA ASP 43 HA ASP 43 -8.335 2.539 4.528 328 1HB ASP 43 HB2 ASP 43 -8.124 3.006 1.555 329 2HB ASP 43 HB1 ASP 43 -9.406 3.516 2.650 330 H VAL 44 HN VAL 44 -6.809 0.893 1.787 331 HA VAL 44 HA VAL 44 -8.973 -1.104 1.688 332 HB VAL 44 HB VAL 44 -6.366 -0.909 0.152 333 1HG1 VAL 44 HG12 VAL 44 -8.747 -2.768 -0.016 334 2HG1 VAL 44 HG11 VAL 44 -7.702 -2.485 -1.405 335 3HG1 VAL 44 HG13 VAL 44 -7.039 -3.192 0.066 336 1HG2 VAL 44 HG22 VAL 44 -8.333 0.852 -0.075 337 2HG2 VAL 44 HG21 VAL 44 -7.565 0.201 -1.519 338 3HG2 VAL 44 HG23 VAL 44 -9.112 -0.443 -0.978 339 H GLU 45 HN GLU 45 -6.144 -0.654 3.438 340 HA GLU 45 HA GLU 45 -5.093 -3.298 3.612 341 1HB GLU 45 HB2 GLU 45 -4.784 -0.782 5.022 342 2HB GLU 45 HB1 GLU 45 -4.756 -2.139 6.143 343 1HG GLU 45 HG2 GLU 45 -2.984 -3.224 4.891 344 2HG GLU 45 HG1 GLU 45 -3.108 -2.036 3.596 345 H LYS 46 HN LYS 46 -7.440 -1.638 5.717 346 HA LYS 46 HA LYS 46 -7.970 -4.036 7.269 347 1HB LYS 46 HB2 LYS 46 -9.451 -1.407 7.044 348 2HB LYS 46 HB1 LYS 46 -9.875 -2.678 8.185 349 1HG LYS 46 HG2 LYS 46 -7.476 -2.573 9.029 350 2HG LYS 46 HG1 LYS 46 -7.269 -1.132 8.041 351 1HD LYS 46 HD2 LYS 46 -7.942 -0.139 10.024 352 2HD LYS 46 HD1 LYS 46 -9.515 -0.393 9.278 353 1HE LYS 46 HE2 LYS 46 -9.319 -2.768 10.463 354 2HE LYS 46 HE1 LYS 46 -8.216 -1.900 11.523 355 1HZ LYS 46 HZ3 LYS 46 -10.078 -0.186 11.666 356 2HZ LYS 46 HZ2 LYS 46 -11.081 -1.407 11.045 357 3HZ LYS 46 HZ1 LYS 46 -10.269 -1.643 12.518 358 H HIS 47 HN HIS 47 -8.555 -3.589 4.176 359 HA HIS 47 HA HIS 47 -11.365 -4.561 4.182 360 1HB HIS 47 HB2 HIS 47 -10.473 -2.699 2.623 361 2HB HIS 47 HB1 HIS 47 -9.703 -4.008 1.730 362 HD1 HIS 47 HD1 HIS 47 -13.126 -3.673 3.160 363 HD2 HIS 47 HD2 HIS 47 -11.338 -4.685 -0.338 364 HE1 HIS 47 HE1 HIS 47 -14.953 -4.265 1.676 365 H LEU 48 HN LEU 48 -8.120 -5.638 3.725 366 HA LEU 48 HA LEU 48 -8.990 -8.144 2.410 367 1HB LEU 48 HB2 LEU 48 -6.303 -6.954 3.086 368 2HB LEU 48 HB1 LEU 48 -6.460 -8.627 2.561 369 HG LEU 48 HG LEU 48 -7.863 -6.535 0.946 370 1HD1 LEU 48 HD13 LEU 48 -4.866 -6.971 1.040 371 2HD1 LEU 48 HD12 LEU 48 -5.675 -6.300 -0.373 372 3HD1 LEU 48 HD11 LEU 48 -5.738 -5.446 1.166 373 1HD2 LEU 48 HD22 LEU 48 -7.863 -9.090 0.578 374 2HD2 LEU 48 HD21 LEU 48 -7.481 -8.090 -0.821 375 3HD2 LEU 48 HD23 LEU 48 -6.190 -8.897 0.063 376 H ALA 49 HN ALA 49 -10.091 -7.891 4.917 377 HA ALA 49 HA ALA 49 -8.801 -10.164 6.305 378 1HB ALA 49 HB1 ALA 49 -7.926 -7.956 7.261 379 2HB ALA 49 HB3 ALA 49 -9.559 -7.690 7.863 380 3HB ALA 49 HB2 ALA 49 -8.629 -9.079 8.420 381 H LYS 50 HN LYS 50 -10.762 -11.147 5.403 382 HA LYS 50 HA LYS 50 -13.388 -10.298 6.211 383 1HB LYS 50 HB2 LYS 50 -12.974 -11.806 4.288 384 2HB LYS 50 HB1 LYS 50 -12.446 -13.062 5.403 385 1HG LYS 50 HG2 LYS 50 -14.586 -13.659 5.811 386 2HG LYS 50 HG1 LYS 50 -14.993 -12.009 6.270 387 1HD LYS 50 HD2 LYS 50 -15.384 -11.402 3.945 388 2HD LYS 50 HD1 LYS 50 -14.809 -12.972 3.397 389 1HE LYS 50 HE2 LYS 50 -17.416 -12.490 3.721 390 2HE LYS 50 HE1 LYS 50 -16.730 -14.069 4.081 391 1HZ LYS 50 HZ2 LYS 50 -16.422 -13.218 6.410 392 2HZ LYS 50 HZ1 LYS 50 -17.407 -11.905 5.978 393 3HZ LYS 50 HZ3 LYS 50 -18.027 -13.485 5.923 394 H ALA 51 HN ALA 51 -11.000 -12.453 7.616 395 HA ALA 51 HA ALA 51 -12.585 -13.736 9.568 396 1HB ALA 51 HB3 ALA 51 -9.694 -12.884 9.538 397 2HB ALA 51 HB2 ALA 51 -10.386 -13.719 10.925 398 3HB ALA 51 HB1 ALA 51 -10.359 -14.503 9.348 Raw file had 398 H/Q atoms Start of MODEL 49 1 OH TYR 1 OH TYR 1 34.667 -6.983 9.240 2 1H TYR 1 HT3 TYR 1 31.487 -2.009 4.803 3 2H TYR 1 HT2 TYR 1 31.703 -1.667 6.453 4 3H TYR 1 HT1 TYR 1 32.538 -2.962 5.738 5 HA TYR 1 HA TYR 1 30.676 -4.288 5.597 6 1HB TYR 1 HB2 TYR 1 30.521 -2.606 8.104 7 2HB TYR 1 HB1 TYR 1 29.489 -4.011 7.847 8 HD1 TYR 1 HD2 TYR 1 30.813 -6.180 7.004 9 HD2 TYR 1 HD1 TYR 1 32.579 -2.968 9.164 10 HE1 TYR 1 HE2 TYR 1 32.636 -7.658 7.713 11 HE2 TYR 1 HE1 TYR 1 34.401 -4.446 9.873 12 HH TYR 1 HH TYR 1 35.421 -6.820 8.669 13 H ALA 2 HN ALA 2 28.522 -2.544 7.430 14 HA ALA 2 HA ALA 2 26.465 -2.537 5.498 15 1HB ALA 2 HB2 ALA 2 26.238 -2.234 8.018 16 2HB ALA 2 HB1 ALA 2 26.668 -0.546 7.764 17 3HB ALA 2 HB3 ALA 2 25.205 -1.202 7.035 18 H SER 3 HN SER 3 26.640 -1.539 3.578 19 HA SER 3 HA SER 3 26.919 1.383 3.533 20 1HB SER 3 HB2 SER 3 28.755 0.807 1.571 21 2HB SER 3 HB1 SER 3 29.197 1.233 3.235 22 HG SER 3 HG1 SER 3 29.482 -0.834 3.716 23 H LEU 4 HN LEU 4 25.567 -1.385 2.455 24 HA LEU 4 HA LEU 4 24.413 -0.005 0.108 25 1HB LEU 4 HB2 LEU 4 24.770 -2.554 -0.912 26 2HB LEU 4 HB1 LEU 4 25.728 -1.145 -1.340 27 HG LEU 4 HG LEU 4 27.342 -1.689 0.467 28 1HD1 LEU 4 HD11 LEU 4 25.191 -3.578 1.165 29 2HD1 LEU 4 HD13 LEU 4 26.789 -4.313 1.152 30 3HD1 LEU 4 HD12 LEU 4 26.469 -2.921 2.180 31 1HD2 LEU 4 HD22 LEU 4 27.623 -2.636 -1.828 32 2HD2 LEU 4 HD21 LEU 4 28.296 -3.683 -0.584 33 3HD2 LEU 4 HD23 LEU 4 26.743 -4.072 -1.315 34 H GLU 5 HN GLU 5 23.823 -1.406 2.870 35 HA GLU 5 HA GLU 5 21.144 -2.284 2.059 36 1HB GLU 5 HB2 GLU 5 22.474 -4.334 1.729 37 2HB GLU 5 HB1 GLU 5 23.055 -4.225 3.386 38 1HG GLU 5 HG2 GLU 5 21.160 -5.177 4.180 39 2HG GLU 5 HG1 GLU 5 20.154 -4.030 3.300 40 H GLU 6 HN GLU 6 20.487 -0.568 3.406 41 HA GLU 6 HA GLU 6 20.445 -1.290 6.275 42 1HB GLU 6 HB2 GLU 6 22.377 0.417 5.528 43 2HB GLU 6 HB1 GLU 6 21.055 1.567 5.693 44 1HG GLU 6 HG2 GLU 6 20.601 0.521 7.983 45 2HG GLU 6 HG1 GLU 6 22.140 -0.319 7.804 46 H GLN 7 HN GLN 7 19.643 1.536 4.263 47 HA GLN 7 HA GLN 7 16.860 1.413 5.355 48 1HB GLN 7 HB2 GLN 7 18.730 3.569 4.981 49 2HB GLN 7 HB1 GLN 7 17.286 3.869 4.020 50 1HG GLN 7 HG2 GLN 7 15.860 3.570 5.976 51 2HG GLN 7 HG1 GLN 7 17.244 3.089 6.956 52 1HE2 GLN 7 HE22 GLN 7 16.395 6.991 6.538 53 2HE2 GLN 7 HE21 GLN 7 15.350 5.758 6.019 54 H ASN 8 HN ASN 8 15.105 1.641 3.932 55 HA ASN 8 HA ASN 8 15.665 1.704 1.028 56 1HB ASN 8 HB2 ASN 8 14.007 -0.550 2.157 57 2HB ASN 8 HB1 ASN 8 14.671 -0.394 0.533 58 1HD2 ASN 8 HD22 ASN 8 17.150 -1.542 3.606 59 2HD2 ASN 8 HD21 ASN 8 15.707 -0.720 3.960 60 H ASN 9 HN ASN 9 12.979 0.608 0.494 61 HA ASN 9 HA ASN 9 11.498 3.113 0.836 62 1HB ASN 9 HB2 ASN 9 9.774 1.996 -0.533 63 2HB ASN 9 HB1 ASN 9 11.364 1.839 -1.276 64 1HD2 ASN 9 HD22 ASN 9 9.625 -1.481 0.419 65 2HD2 ASN 9 HD21 ASN 9 9.136 0.064 0.924 66 H ASP 10 HN ASP 10 9.689 3.431 2.095 67 HA ASP 10 HA ASP 10 8.559 1.187 3.637 68 1HB ASP 10 HB2 ASP 10 10.555 1.984 4.949 69 2HB ASP 10 HB1 ASP 10 9.773 3.556 5.084 70 H ALA 11 HN ALA 11 7.312 2.683 1.713 71 HA ALA 11 HA ALA 11 5.244 4.064 3.327 72 1HB ALA 11 HB2 ALA 11 6.955 5.338 1.222 73 2HB ALA 11 HB1 ALA 11 5.277 5.850 1.380 74 3HB ALA 11 HB3 ALA 11 6.379 6.009 2.745 75 H LEU 12 HN LEU 12 5.487 4.526 -0.090 76 HA LEU 12 HA LEU 12 3.024 2.947 -0.475 77 1HB LEU 12 HB2 LEU 12 4.651 4.640 -2.396 78 2HB LEU 12 HB1 LEU 12 3.113 3.880 -2.785 79 HG LEU 12 HG LEU 12 3.164 5.521 -0.304 80 1HD1 LEU 12 HD13 LEU 12 3.345 6.705 -3.097 81 2HD1 LEU 12 HD12 LEU 12 2.848 7.613 -1.672 82 3HD1 LEU 12 HD11 LEU 12 4.480 6.959 -1.775 83 1HD2 LEU 12 HD23 LEU 12 1.135 4.368 -1.217 84 2HD2 LEU 12 HD22 LEU 12 0.925 6.112 -1.111 85 3HD2 LEU 12 HD21 LEU 12 1.258 5.360 -2.666 86 H SER 13 HN SER 13 2.914 1.029 -1.602 87 HA SER 13 HA SER 13 5.511 -0.262 -2.143 88 1HB SER 13 HB2 SER 13 3.053 -1.180 -1.097 89 2HB SER 13 HB1 SER 13 3.270 -2.002 -2.656 90 HG SER 13 HG1 SER 13 4.628 -3.165 -1.510 91 HA PRO 14 HA PRO 14 5.195 0.059 -6.552 92 1HB PRO 14 HB2 PRO 14 5.973 -2.579 -7.234 93 2HB PRO 14 HB1 PRO 14 7.020 -1.162 -7.118 94 1HG PRO 14 HG2 PRO 14 6.797 -3.433 -5.261 95 2HG PRO 14 HG1 PRO 14 8.022 -2.164 -5.303 96 1HD PRO 14 HD1 PRO 14 5.910 -2.416 -3.402 97 2HD PRO 14 HD2 PRO 14 7.004 -1.033 -3.609 98 H ALA 15 HN ALA 15 4.065 -3.060 -5.281 99 HA ALA 15 HA ALA 15 2.221 -3.551 -7.452 100 1HB ALA 15 HB3 ALA 15 3.187 -4.968 -5.204 101 2HB ALA 15 HB2 ALA 15 1.435 -4.903 -5.038 102 3HB ALA 15 HB1 ALA 15 2.156 -5.580 -6.494 103 H ILE 16 HN ILE 16 2.115 -1.379 -4.900 104 HA ILE 16 HA ILE 16 -0.479 -1.388 -3.912 105 HB ILE 16 HB ILE 16 1.330 0.321 -3.422 106 1HG1 ILE 16 HG12 ILE 16 -1.447 1.361 -4.085 107 2HG1 ILE 16 HG11 ILE 16 -0.988 0.564 -2.585 108 1HG2 ILE 16 HG23 ILE 16 1.627 0.813 -5.931 109 2HG2 ILE 16 HG22 ILE 16 0.167 1.786 -5.797 110 3HG2 ILE 16 HG21 ILE 16 1.593 2.206 -4.855 111 1HD1 ILE 16 HD3 ILE 16 0.894 2.453 -2.562 112 2HD1 ILE 16 HD2 ILE 16 -0.268 3.301 -3.577 113 3HD1 ILE 16 HD1 ILE 16 -0.724 2.789 -1.955 114 NH1 ARG 17 NH1 ARG 17 -3.406 0.432 -11.299 115 NH2 ARG 17 NH2 ARG 17 -3.652 2.692 -11.527 116 H ARG 17 HN ARG 17 0.520 -0.939 -7.158 117 HA ARG 17 HA ARG 17 -2.029 0.272 -8.005 118 1HB ARG 17 HB2 ARG 17 0.488 -0.571 -9.437 119 2HB ARG 17 HB1 ARG 17 -0.960 -0.108 -10.324 120 1HG ARG 17 HG2 ARG 17 -0.191 1.740 -8.140 121 2HG ARG 17 HG1 ARG 17 0.940 1.670 -9.487 122 1HD ARG 17 HD2 ARG 17 -0.976 3.374 -9.702 123 2HD ARG 17 HD1 ARG 17 -0.751 2.282 -11.068 124 HE ARG 17 HE ARG 17 -2.768 1.650 -8.957 125 1HH1 ARG 17 HH11 ARG 17 -3.017 -0.340 -10.798 126 2HH1 ARG 17 HH12 ARG 17 -3.977 0.269 -12.105 127 1HH2 ARG 17 HH21 ARG 17 -3.447 3.613 -11.197 128 2HH2 ARG 17 HH22 ARG 17 -4.228 2.568 -12.336 129 NH1 ARG 18 NH2 ARG 18 2.683 -1.166 -10.854 130 NH2 ARG 18 NH1 ARG 18 2.600 -1.634 -13.090 131 H ARG 18 HN ARG 18 -0.292 -2.790 -8.410 132 HA ARG 18 HA ARG 18 -2.683 -3.994 -9.674 133 1HB ARG 18 HB2 ARG 18 0.056 -5.164 -9.090 134 2HB ARG 18 HB1 ARG 18 -1.223 -5.974 -9.987 135 1HG ARG 18 HG2 ARG 18 -0.141 -5.035 -11.790 136 2HG ARG 18 HG1 ARG 18 -1.136 -3.647 -11.372 137 1HD ARG 18 HD2 ARG 18 0.890 -3.089 -9.741 138 2HD ARG 18 HD1 ARG 18 1.790 -4.098 -10.872 139 HE ARG 18 HE ARG 18 0.171 -2.077 -12.210 140 1HH1 ARG 18 HH21 ARG 18 2.268 -1.242 -9.947 141 2HH1 ARG 18 HH22 ARG 18 3.546 -0.674 -10.969 142 1HH2 ARG 18 HH11 ARG 18 2.123 -2.062 -13.858 143 2HH2 ARG 18 HH12 ARG 18 3.462 -1.150 -13.244 144 H LEU 19 HN LEU 19 -1.866 -3.319 -6.634 145 HA LEU 19 HA LEU 19 -2.227 -5.839 -5.276 146 1HB LEU 19 HB2 LEU 19 -1.222 -3.701 -4.310 147 2HB LEU 19 HB1 LEU 19 -2.871 -3.107 -4.156 148 HG LEU 19 HG LEU 19 -3.185 -5.533 -3.016 149 1HD1 LEU 19 HD13 LEU 19 -0.747 -6.047 -3.385 150 2HD1 LEU 19 HD12 LEU 19 -0.349 -4.710 -2.311 151 3HD1 LEU 19 HD11 LEU 19 -1.222 -6.108 -1.690 152 1HD2 LEU 19 HD21 LEU 19 -2.250 -2.906 -1.860 153 2HD2 LEU 19 HD23 LEU 19 -3.863 -3.613 -1.817 154 3HD2 LEU 19 HD22 LEU 19 -2.583 -4.280 -0.809 155 H LEU 20 HN LEU 20 -4.378 -3.447 -6.582 156 HA LEU 20 HA LEU 20 -6.732 -4.528 -5.196 157 1HB LEU 20 HB2 LEU 20 -6.401 -2.442 -7.365 158 2HB LEU 20 HB1 LEU 20 -7.959 -2.898 -6.687 159 HG LEU 20 HG LEU 20 -5.814 -2.244 -4.729 160 1HD1 LEU 20 HD11 LEU 20 -7.173 -0.177 -6.492 161 2HD1 LEU 20 HD13 LEU 20 -6.327 0.209 -4.997 162 3HD1 LEU 20 HD12 LEU 20 -5.442 -0.470 -6.360 163 1HD2 LEU 20 HD22 LEU 20 -8.141 -2.866 -4.085 164 2HD2 LEU 20 HD21 LEU 20 -7.735 -1.234 -3.562 165 3HD2 LEU 20 HD23 LEU 20 -8.744 -1.476 -4.984 166 H ALA 21 HN ALA 21 -5.107 -4.890 -8.249 167 HA ALA 21 HA ALA 21 -7.352 -6.292 -9.512 168 1HB ALA 21 HB1 ALA 21 -5.288 -4.928 -10.561 169 2HB ALA 21 HB3 ALA 21 -4.591 -6.545 -10.596 170 3HB ALA 21 HB2 ALA 21 -6.101 -6.219 -11.441 171 H GLU 22 HN GLU 22 -4.257 -7.135 -8.031 172 HA GLU 22 HA GLU 22 -4.219 -9.897 -8.626 173 1HB GLU 22 HB2 GLU 22 -2.467 -8.416 -7.395 174 2HB GLU 22 HB1 GLU 22 -3.352 -8.855 -5.939 175 1HG GLU 22 HG2 GLU 22 -3.066 -11.262 -6.515 176 2HG GLU 22 HG1 GLU 22 -2.129 -10.796 -7.933 177 H HIS 23 HN HIS 23 -5.740 -8.198 -5.909 178 HA HIS 23 HA HIS 23 -7.020 -10.728 -5.045 179 1HB HIS 23 HB2 HIS 23 -7.229 -7.964 -3.818 180 2HB HIS 23 HB1 HIS 23 -7.728 -9.483 -3.079 181 HD1 HIS 23 HD1 HIS 23 -5.427 -11.189 -3.348 182 HD2 HIS 23 HD2 HIS 23 -4.860 -7.225 -2.695 183 HE1 HIS 23 HE1 HIS 23 -3.185 -11.022 -2.431 184 H ASN 24 HN ASN 24 -7.621 -8.286 -7.193 185 HA ASN 24 HA ASN 24 -9.552 -7.661 -8.373 186 1HB ASN 24 HB2 ASN 24 -9.804 -10.264 -8.177 187 2HB ASN 24 HB1 ASN 24 -11.069 -9.870 -7.016 188 1HD2 ASN 24 HD22 ASN 24 -11.588 -8.559 -10.890 189 2HD2 ASN 24 HD21 ASN 24 -10.020 -8.622 -10.243 190 H LEU 25 HN LEU 25 -9.012 -6.418 -5.896 191 HA LEU 25 HA LEU 25 -11.710 -6.072 -4.674 192 1HB LEU 25 HB2 LEU 25 -8.955 -5.231 -3.744 193 2HB LEU 25 HB1 LEU 25 -10.439 -4.840 -2.886 194 HG LEU 25 HG LEU 25 -9.549 -7.669 -3.573 195 1HD1 LEU 25 HD12 LEU 25 -8.031 -6.585 -1.940 196 2HD1 LEU 25 HD11 LEU 25 -9.417 -6.160 -0.940 197 3HD1 LEU 25 HD13 LEU 25 -8.986 -7.851 -1.174 198 1HD2 LEU 25 HD21 LEU 25 -11.985 -6.476 -2.381 199 2HD2 LEU 25 HD23 LEU 25 -11.767 -8.042 -3.152 200 3HD2 LEU 25 HD22 LEU 25 -11.310 -7.818 -1.467 201 H ASP 26 HN ASP 26 -12.820 -4.607 -5.859 202 HA ASP 26 HA ASP 26 -11.638 -2.412 -7.277 203 1HB ASP 26 HB2 ASP 26 -14.010 -1.544 -7.355 204 2HB ASP 26 HB1 ASP 26 -13.831 -3.203 -7.920 205 H ALA 27 HN ALA 27 -10.766 -0.624 -6.459 206 HA ALA 27 HA ALA 27 -11.126 0.070 -3.644 207 1HB ALA 27 HB1 ALA 27 -9.303 0.764 -5.796 208 2HB ALA 27 HB3 ALA 27 -9.819 2.197 -4.912 209 3HB ALA 27 HB2 ALA 27 -9.055 0.861 -4.055 210 H SER 28 HN SER 28 -12.486 1.033 -6.671 211 HA SER 28 HA SER 28 -13.382 3.633 -6.197 212 1HB SER 28 HB2 SER 28 -15.582 2.516 -7.418 213 2HB SER 28 HB1 SER 28 -14.107 2.994 -8.282 214 HG SER 28 HG1 SER 28 -14.399 0.835 -8.689 215 H ALA 29 HN ALA 29 -14.145 0.833 -4.438 216 HA ALA 29 HA ALA 29 -16.637 2.022 -3.329 217 1HB ALA 29 HB3 ALA 29 -16.149 -0.532 -4.012 218 2HB ALA 29 HB2 ALA 29 -15.611 -0.586 -2.336 219 3HB ALA 29 HB1 ALA 29 -17.260 -0.100 -2.716 220 H ILE 30 HN ILE 30 -13.486 0.778 -2.274 221 HA ILE 30 HA ILE 30 -13.764 1.343 0.493 222 HB ILE 30 HB ILE 30 -11.212 1.561 -1.130 223 1HG1 ILE 30 HG12 ILE 30 -12.274 -0.553 -1.684 224 2HG1 ILE 30 HG11 ILE 30 -10.950 -0.887 -0.580 225 1HG2 ILE 30 HG23 ILE 30 -11.841 1.655 1.723 226 2HG2 ILE 30 HG22 ILE 30 -10.705 0.365 1.353 227 3HG2 ILE 30 HG21 ILE 30 -10.331 2.024 0.902 228 1HD1 ILE 30 HD2 ILE 30 -12.809 -0.652 1.280 229 2HD1 ILE 30 HD1 ILE 30 -13.915 -0.947 -0.054 230 3HD1 ILE 30 HD3 ILE 30 -12.696 -2.146 0.359 231 H LYS 31 HN LYS 31 -13.046 3.119 1.750 232 HA LYS 31 HA LYS 31 -13.263 5.706 0.310 233 1HB LYS 31 HB2 LYS 31 -14.106 4.736 2.874 234 2HB LYS 31 HB1 LYS 31 -13.025 6.103 3.116 235 1HG LYS 31 HG2 LYS 31 -14.367 7.416 1.470 236 2HG LYS 31 HG1 LYS 31 -15.477 6.058 1.324 237 1HD LYS 31 HD2 LYS 31 -15.639 6.235 3.933 238 2HD LYS 31 HD1 LYS 31 -14.997 7.856 3.694 239 1HE LYS 31 HE2 LYS 31 -17.599 6.694 2.712 240 2HE LYS 31 HE1 LYS 31 -17.323 8.202 3.574 241 1HZ LYS 31 HZ2 LYS 31 -15.891 8.600 1.359 242 2HZ LYS 31 HZ1 LYS 31 -17.143 7.630 0.747 243 3HZ LYS 31 HZ3 LYS 31 -17.508 9.084 1.546 244 H GLY 32 HN GLY 32 -11.528 6.935 -0.070 245 1HA GLY 32 HA2 GLY 32 -8.931 6.099 1.074 246 2HA GLY 32 HA1 GLY 32 -9.150 7.231 -0.256 247 H THR 33 HN THR 33 -7.452 7.703 1.941 248 HA THR 33 HA THR 33 -8.771 10.125 3.076 249 HB THR 33 HB THR 33 -7.460 9.535 5.267 250 HG1 THR 33 HG1 THR 33 -7.788 6.920 4.369 251 1HG2 THR 33 HG21 THR 33 -10.034 8.592 4.287 252 2HG2 THR 33 HG23 THR 33 -9.289 7.368 5.308 253 3HG2 THR 33 HG22 THR 33 -9.574 8.986 5.940 254 H GLY 34 HN GLY 34 -5.620 8.659 3.731 255 1HA GLY 34 HA2 GLY 34 -3.485 9.660 3.611 256 2HA GLY 34 HA1 GLY 34 -3.971 9.992 1.951 257 H VAL 35 HN VAL 35 -2.690 11.940 2.139 258 HA VAL 35 HA VAL 35 -2.922 14.018 3.955 259 HB VAL 35 HB VAL 35 -2.699 14.136 0.942 260 1HG1 VAL 35 HG13 VAL 35 -2.899 16.295 2.995 261 2HG1 VAL 35 HG12 VAL 35 -1.681 16.496 1.741 262 3HG1 VAL 35 HG11 VAL 35 -3.375 16.316 1.301 263 1HG2 VAL 35 HG23 VAL 35 -0.884 13.089 2.447 264 2HG2 VAL 35 HG22 VAL 35 -0.361 14.367 1.355 265 3HG2 VAL 35 HG21 VAL 35 -0.617 14.718 3.061 266 H GLY 36 HN GLY 36 -5.231 13.057 1.506 267 1HA GLY 36 HA2 GLY 36 -7.577 13.814 2.592 268 2HA GLY 36 HA1 GLY 36 -6.959 15.384 2.084 269 H GLY 37 HN GLY 37 -7.349 12.096 0.762 270 1HA GLY 37 HA2 GLY 37 -9.067 12.051 -1.172 271 2HA GLY 37 HA1 GLY 37 -8.078 13.331 -1.864 272 NH1 ARG 38 NH2 ARG 38 -1.898 12.177 -5.526 273 NH2 ARG 38 NH1 ARG 38 0.176 12.229 -4.570 274 H ARG 38 HN ARG 38 -5.802 11.660 -0.446 275 HA ARG 38 HA ARG 38 -5.132 10.179 -2.896 276 1HB ARG 38 HB2 ARG 38 -3.492 11.584 -1.488 277 2HB ARG 38 HB1 ARG 38 -3.523 10.252 -0.344 278 1HG ARG 38 HG2 ARG 38 -1.648 9.865 -1.821 279 2HG ARG 38 HG1 ARG 38 -2.894 8.699 -2.243 280 1HD ARG 38 HD2 ARG 38 -3.084 9.547 -4.340 281 2HD ARG 38 HD1 ARG 38 -3.224 11.195 -3.736 282 HE ARG 38 HE ARG 38 -0.538 9.919 -3.911 283 1HH1 ARG 38 HH21 ARG 38 -2.780 11.718 -5.632 284 2HH1 ARG 38 HH22 ARG 38 -1.713 13.026 -6.021 285 1HH2 ARG 38 HH11 ARG 38 0.848 11.810 -3.960 286 2HH2 ARG 38 HH12 ARG 38 0.395 13.080 -5.048 287 H LEU 39 HN LEU 39 -5.517 8.082 -3.185 288 HA LEU 39 HA LEU 39 -6.636 6.497 -0.991 289 1HB LEU 39 HB2 LEU 39 -7.634 6.183 -3.155 290 2HB LEU 39 HB1 LEU 39 -6.069 5.905 -3.904 291 HG LEU 39 HG LEU 39 -5.812 3.784 -2.769 292 1HD1 LEU 39 HD12 LEU 39 -8.191 4.751 -1.175 293 2HD1 LEU 39 HD11 LEU 39 -7.792 3.039 -1.261 294 3HD1 LEU 39 HD13 LEU 39 -6.637 4.178 -0.577 295 1HD2 LEU 39 HD21 LEU 39 -7.642 4.187 -4.691 296 2HD2 LEU 39 HD23 LEU 39 -7.403 2.606 -3.955 297 3HD2 LEU 39 HD22 LEU 39 -8.722 3.638 -3.414 298 H THR 40 HN THR 40 -5.232 5.736 0.480 299 HA THR 40 HA THR 40 -2.542 4.843 -0.401 300 HB THR 40 HB THR 40 -1.959 4.882 1.983 301 HG1 THR 40 HG1 THR 40 -4.243 5.692 3.023 302 1HG2 THR 40 HG23 THR 40 -2.641 7.161 0.678 303 2HG2 THR 40 HG22 THR 40 -3.888 7.167 1.921 304 3HG2 THR 40 HG21 THR 40 -2.188 7.166 2.380 305 NH1 ARG 41 NH2 ARG 41 0.208 -3.509 3.062 306 NH2 ARG 41 NH1 ARG 41 1.430 -4.290 1.297 307 H ARG 41 HN ARG 41 -1.806 2.870 1.112 308 HA ARG 41 HA ARG 41 -3.625 0.667 0.353 309 1HB ARG 41 HB2 ARG 41 -1.142 0.613 -0.121 310 2HB ARG 41 HB1 ARG 41 -0.882 0.481 1.614 311 1HG ARG 41 HG2 ARG 41 -2.207 -1.582 1.686 312 2HG ARG 41 HG1 ARG 41 -2.575 -1.432 -0.028 313 1HD ARG 41 HD2 ARG 41 -0.416 -2.014 -0.680 314 2HD ARG 41 HD1 ARG 41 0.306 -1.418 0.814 315 HE ARG 41 HE ARG 41 -1.303 -3.941 0.724 316 1HH1 ARG 41 HH21 ARG 41 -0.621 -3.063 3.399 317 2HH1 ARG 41 HH22 ARG 41 0.917 -3.796 3.705 318 1HH2 ARG 41 HH11 ARG 41 1.516 -4.432 0.311 319 2HH2 ARG 41 HH12 ARG 41 2.160 -4.592 1.911 320 H GLU 42 HN GLU 42 -2.723 2.470 3.114 321 HA GLU 42 HA GLU 42 -3.344 0.427 5.092 322 1HB GLU 42 HB2 GLU 42 -3.251 3.437 5.417 323 2HB GLU 42 HB1 GLU 42 -3.188 2.247 6.713 324 1HG GLU 42 HG2 GLU 42 -1.117 1.289 5.535 325 2HG GLU 42 HG1 GLU 42 -1.121 2.754 4.556 326 H ASP 43 HN ASP 43 -5.263 1.882 2.918 327 HA ASP 43 HA ASP 43 -7.553 2.369 4.730 328 1HB ASP 43 HB2 ASP 43 -6.948 2.928 1.857 329 2HB ASP 43 HB1 ASP 43 -8.638 2.788 2.339 330 H VAL 44 HN VAL 44 -6.655 0.267 2.026 331 HA VAL 44 HA VAL 44 -9.102 -1.268 2.092 332 HB VAL 44 HB VAL 44 -6.397 -2.101 1.015 333 1HG1 VAL 44 HG12 VAL 44 -9.251 -2.998 0.518 334 2HG1 VAL 44 HG11 VAL 44 -7.930 -3.388 -0.577 335 3HG1 VAL 44 HG13 VAL 44 -7.901 -3.978 1.081 336 1HG2 VAL 44 HG21 VAL 44 -8.656 -0.512 -0.246 337 2HG2 VAL 44 HG23 VAL 44 -7.017 0.054 0.061 338 3HG2 VAL 44 HG22 VAL 44 -7.306 -1.193 -1.148 339 H GLU 45 HN GLU 45 -6.441 -1.140 4.144 340 HA GLU 45 HA GLU 45 -5.900 -3.739 4.957 341 1HB GLU 45 HB2 GLU 45 -5.017 -1.539 5.934 342 2HB GLU 45 HB1 GLU 45 -6.451 -1.544 6.956 343 1HG GLU 45 HG2 GLU 45 -5.553 -4.121 7.273 344 2HG GLU 45 HG1 GLU 45 -4.036 -3.243 7.098 345 H LYS 46 HN LYS 46 -8.654 -1.745 5.981 346 HA LYS 46 HA LYS 46 -9.814 -3.908 7.557 347 1HB LYS 46 HB2 LYS 46 -10.135 -1.409 7.962 348 2HB LYS 46 HB1 LYS 46 -11.229 -1.422 6.584 349 1HG LYS 46 HG2 LYS 46 -12.092 -3.600 8.062 350 2HG LYS 46 HG1 LYS 46 -11.648 -2.442 9.310 351 1HD LYS 46 HD2 LYS 46 -13.514 -1.918 6.972 352 2HD LYS 46 HD1 LYS 46 -13.993 -2.107 8.654 353 1HE LYS 46 HE2 LYS 46 -13.756 0.145 8.815 354 2HE LYS 46 HE1 LYS 46 -12.023 -0.158 8.787 355 1HZ LYS 46 HZ3 LYS 46 -13.084 -0.190 6.163 356 2HZ LYS 46 HZ2 LYS 46 -13.491 1.261 6.945 357 3HZ LYS 46 HZ1 LYS 46 -11.864 0.793 6.817 358 H HIS 47 HN HIS 47 -9.305 -4.827 4.987 359 HA HIS 47 HA HIS 47 -12.069 -5.463 4.114 360 1HB HIS 47 HB2 HIS 47 -10.842 -3.516 2.766 361 2HB HIS 47 HB1 HIS 47 -10.089 -4.886 1.954 362 HD1 HIS 47 HD1 HIS 47 -13.573 -3.987 2.912 363 HD2 HIS 47 HD2 HIS 47 -11.587 -5.768 -0.144 364 HE1 HIS 47 HE1 HIS 47 -15.289 -4.523 1.281 365 H LEU 48 HN LEU 48 -8.612 -6.098 3.854 366 HA LEU 48 HA LEU 48 -8.824 -8.606 2.484 367 1HB LEU 48 HB2 LEU 48 -6.738 -7.224 4.108 368 2HB LEU 48 HB1 LEU 48 -6.542 -8.951 3.828 369 HG LEU 48 HG LEU 48 -7.240 -7.158 1.516 370 1HD1 LEU 48 HD11 LEU 48 -4.516 -7.514 2.800 371 2HD1 LEU 48 HD13 LEU 48 -4.721 -6.992 1.131 372 3HD1 LEU 48 HD12 LEU 48 -5.345 -6.001 2.446 373 1HD2 LEU 48 HD23 LEU 48 -6.978 -9.832 1.698 374 2HD2 LEU 48 HD22 LEU 48 -6.516 -8.949 0.247 375 3HD2 LEU 48 HD21 LEU 48 -5.290 -9.418 1.420 376 H ALA 49 HN ALA 49 -9.058 -7.703 5.858 377 HA ALA 49 HA ALA 49 -9.217 -10.551 6.669 378 1HB ALA 49 HB2 ALA 49 -7.950 -8.684 7.960 379 2HB ALA 49 HB1 ALA 49 -9.547 -8.195 8.517 380 3HB ALA 49 HB3 ALA 49 -8.941 -9.806 8.887 381 H LYS 50 HN LYS 50 -11.027 -11.296 7.963 382 HA LYS 50 HA LYS 50 -13.574 -10.158 6.968 383 1HB LYS 50 HB2 LYS 50 -12.687 -12.776 8.063 384 2HB LYS 50 HB1 LYS 50 -14.354 -12.313 8.383 385 1HG LYS 50 HG2 LYS 50 -14.149 -13.581 6.254 386 2HG LYS 50 HG1 LYS 50 -14.731 -11.943 5.977 387 1HD LYS 50 HD2 LYS 50 -12.705 -11.235 5.057 388 2HD LYS 50 HD1 LYS 50 -11.774 -12.463 5.907 389 1HE LYS 50 HE2 LYS 50 -11.976 -12.966 3.476 390 2HE LYS 50 HE1 LYS 50 -12.717 -14.213 4.468 391 1HZ LYS 50 HZ2 LYS 50 -14.245 -11.959 3.312 392 2HZ LYS 50 HZ1 LYS 50 -14.049 -13.448 2.519 393 3HZ LYS 50 HZ3 LYS 50 -14.855 -13.381 4.013 394 H ALA 51 HN ALA 51 -11.663 -10.266 9.815 395 HA ALA 51 HA ALA 51 -13.737 -8.705 11.241 396 1HB ALA 51 HB2 ALA 51 -13.893 -11.231 11.794 397 2HB ALA 51 HB1 ALA 51 -12.385 -10.986 12.671 398 3HB ALA 51 HB3 ALA 51 -13.832 -10.099 13.143 Raw file had 398 H/Q atoms Start of MODEL 50 1 OH TYR 1 OH TYR 1 26.726 14.043 -7.061 2 1H TYR 1 HT1 TYR 1 22.041 9.889 -9.598 3 2H TYR 1 HT3 TYR 1 23.067 10.845 -8.640 4 3H TYR 1 HT2 TYR 1 21.895 9.860 -7.906 5 HA TYR 1 HA TYR 1 20.835 11.854 -7.795 6 1HB TYR 1 HB2 TYR 1 21.896 12.569 -10.541 7 2HB TYR 1 HB1 TYR 1 21.074 13.640 -9.407 8 HD1 TYR 1 HD1 TYR 1 24.210 11.845 -10.115 9 HD2 TYR 1 HD2 TYR 1 22.236 14.484 -7.426 10 HE1 TYR 1 HE1 TYR 1 26.359 12.385 -9.067 11 HE2 TYR 1 HE2 TYR 1 24.385 15.024 -6.378 12 HH TYR 1 HH TYR 1 27.404 13.506 -7.479 13 H ALA 2 HN ALA 2 19.625 12.957 -10.295 14 HA ALA 2 HA ALA 2 17.593 10.819 -10.613 15 1HB ALA 2 HB3 ALA 2 17.636 13.782 -10.973 16 2HB ALA 2 HB2 ALA 2 16.495 12.855 -11.940 17 3HB ALA 2 HB1 ALA 2 16.433 12.769 -10.182 18 H SER 3 HN SER 3 17.430 9.646 -12.423 19 HA SER 3 HA SER 3 18.493 10.723 -14.965 20 1HB SER 3 HB2 SER 3 19.620 8.403 -15.316 21 2HB SER 3 HB1 SER 3 20.435 9.542 -14.225 22 HG SER 3 HG1 SER 3 19.872 8.362 -12.567 23 H LEU 4 HN LEU 4 16.639 8.383 -13.225 24 HA LEU 4 HA LEU 4 14.905 8.030 -15.608 25 1HB LEU 4 HB2 LEU 4 16.501 5.913 -14.254 26 2HB LEU 4 HB1 LEU 4 14.849 5.494 -14.694 27 HG LEU 4 HG LEU 4 16.593 6.868 -16.724 28 1HD1 LEU 4 HD13 LEU 4 16.618 3.903 -16.061 29 2HD1 LEU 4 HD12 LEU 4 17.359 4.623 -17.486 30 3HD1 LEU 4 HD11 LEU 4 17.973 5.012 -15.883 31 1HD2 LEU 4 HD22 LEU 4 14.051 6.278 -16.906 32 2HD2 LEU 4 HD21 LEU 4 15.099 5.883 -18.264 33 3HD2 LEU 4 HD23 LEU 4 14.614 4.626 -17.131 34 H GLU 5 HN GLU 5 15.098 6.375 -12.480 35 HA GLU 5 HA GLU 5 12.734 7.839 -11.493 36 1HB GLU 5 HB2 GLU 5 12.691 4.858 -12.038 37 2HB GLU 5 HB1 GLU 5 11.487 5.698 -11.069 38 1HG GLU 5 HG2 GLU 5 11.154 7.241 -13.106 39 2HG GLU 5 HG1 GLU 5 12.078 6.050 -14.018 40 H GLU 6 HN GLU 6 15.502 7.540 -10.667 41 HA GLU 6 HA GLU 6 15.764 5.699 -8.493 42 1HB GLU 6 HB2 GLU 6 17.110 8.381 -8.911 43 2HB GLU 6 HB1 GLU 6 17.636 7.148 -7.770 44 1HG GLU 6 HG2 GLU 6 17.235 6.071 -10.466 45 2HG GLU 6 HG1 GLU 6 18.451 7.345 -10.425 46 H GLN 7 HN GLN 7 15.541 9.227 -8.136 47 HA GLN 7 HA GLN 7 14.289 8.861 -5.495 48 1HB GLN 7 HB2 GLN 7 14.608 11.552 -6.750 49 2HB GLN 7 HB1 GLN 7 14.858 11.063 -5.078 50 1HG GLN 7 HG2 GLN 7 16.866 9.720 -5.887 51 2HG GLN 7 HG1 GLN 7 16.672 10.517 -7.447 52 1HE2 GLN 7 HE22 GLN 7 18.844 12.989 -6.132 53 2HE2 GLN 7 HE21 GLN 7 18.674 11.714 -7.241 54 H ASN 8 HN ASN 8 12.808 11.391 -5.708 55 HA ASN 8 HA ASN 8 10.561 11.984 -6.078 56 1HB ASN 8 HB2 ASN 8 11.738 11.223 -8.663 57 2HB ASN 8 HB1 ASN 8 9.979 11.138 -8.629 58 1HD2 ASN 8 HD22 ASN 8 9.805 14.611 -9.099 59 2HD2 ASN 8 HD21 ASN 8 9.247 13.066 -9.527 60 H ASN 9 HN ASN 9 11.425 8.998 -5.489 61 HA ASN 9 HA ASN 9 8.887 7.677 -6.280 62 1HB ASN 9 HB2 ASN 9 11.594 6.792 -5.652 63 2HB ASN 9 HB1 ASN 9 10.375 5.855 -4.792 64 1HD2 ASN 9 HD22 ASN 9 9.875 3.948 -7.699 65 2HD2 ASN 9 HD21 ASN 9 10.188 3.972 -6.031 66 H ASP 10 HN ASP 10 9.857 9.610 -3.852 67 HA ASP 10 HA ASP 10 8.706 8.093 -1.610 68 1HB ASP 10 HB2 ASP 10 9.624 10.979 -1.748 69 2HB ASP 10 HB1 ASP 10 9.240 10.086 -0.279 70 H ALA 11 HN ALA 11 6.546 7.787 -2.172 71 HA ALA 11 HA ALA 11 4.716 9.837 -1.419 72 1HB ALA 11 HB1 ALA 11 5.307 9.588 -4.355 73 2HB ALA 11 HB3 ALA 11 3.695 10.052 -3.819 74 3HB ALA 11 HB2 ALA 11 5.084 11.045 -3.391 75 H LEU 12 HN LEU 12 4.282 7.754 -4.231 76 HA LEU 12 HA LEU 12 2.188 6.277 -2.725 77 1HB LEU 12 HB2 LEU 12 2.822 6.153 -5.678 78 2HB LEU 12 HB1 LEU 12 1.372 5.552 -4.881 79 HG LEU 12 HG LEU 12 2.248 8.462 -4.987 80 1HD1 LEU 12 HD12 LEU 12 1.236 7.162 -7.075 81 2HD1 LEU 12 HD11 LEU 12 -0.276 7.379 -6.198 82 3HD1 LEU 12 HD13 LEU 12 0.673 8.782 -6.676 83 1HD2 LEU 12 HD23 LEU 12 0.033 6.981 -3.591 84 2HD2 LEU 12 HD22 LEU 12 1.032 8.303 -2.994 85 3HD2 LEU 12 HD21 LEU 12 -0.254 8.626 -4.151 86 H SER 13 HN SER 13 2.247 4.011 -4.457 87 HA SER 13 HA SER 13 4.867 2.758 -3.894 88 1HB SER 13 HB2 SER 13 2.690 2.394 -2.198 89 2HB SER 13 HB1 SER 13 2.716 0.935 -3.208 90 HG SER 13 HG1 SER 13 5.108 2.042 -2.219 91 HA PRO 14 HA PRO 14 3.511 1.506 -8.087 92 1HB PRO 14 HB2 PRO 14 5.998 0.090 -8.440 93 2HB PRO 14 HB1 PRO 14 5.458 1.570 -9.236 94 1HG PRO 14 HG2 PRO 14 7.486 1.337 -7.213 95 2HG PRO 14 HG1 PRO 14 6.863 2.826 -7.923 96 1HD PRO 14 HD1 PRO 14 6.376 1.752 -5.265 97 2HD PRO 14 HD2 PRO 14 5.852 3.313 -5.929 98 H ALA 15 HN ALA 15 4.006 -0.164 -5.300 99 HA ALA 15 HA ALA 15 3.638 -2.855 -6.497 100 1HB ALA 15 HB1 ALA 15 4.423 -1.809 -3.810 101 2HB ALA 15 HB3 ALA 15 3.651 -3.390 -3.889 102 3HB ALA 15 HB2 ALA 15 5.152 -3.098 -4.763 103 H ILE 16 HN ILE 16 1.860 -0.294 -5.131 104 HA ILE 16 HA ILE 16 -0.322 -1.762 -3.975 105 HB ILE 16 HB ILE 16 0.266 0.764 -3.764 106 1HG1 ILE 16 HG12 ILE 16 -2.614 -0.089 -4.246 107 2HG1 ILE 16 HG11 ILE 16 -1.727 -0.349 -2.749 108 1HG2 ILE 16 HG21 ILE 16 0.089 0.950 -6.355 109 2HG2 ILE 16 HG23 ILE 16 -1.649 0.996 -6.082 110 3HG2 ILE 16 HG22 ILE 16 -0.616 2.236 -5.381 111 1HD1 ILE 16 HD2 ILE 16 -1.308 2.199 -2.758 112 2HD1 ILE 16 HD1 ILE 16 -2.568 2.279 -3.986 113 3HD1 ILE 16 HD3 ILE 16 -2.942 1.663 -2.379 114 NH1 ARG 17 NH2 ARG 17 1.148 2.298 -12.171 115 NH2 ARG 17 NH1 ARG 17 0.505 1.168 -14.050 116 H ARG 17 HN ARG 17 0.592 -1.086 -7.215 117 HA ARG 17 HA ARG 17 -2.015 -1.314 -8.435 118 1HB ARG 17 HB2 ARG 17 0.723 -1.849 -9.615 119 2HB ARG 17 HB1 ARG 17 -0.761 -1.618 -10.532 120 1HG ARG 17 HG2 ARG 17 -0.465 0.545 -8.648 121 2HG ARG 17 HG1 ARG 17 1.015 0.388 -9.586 122 1HD ARG 17 HD2 ARG 17 -1.763 0.484 -10.810 123 2HD ARG 17 HD1 ARG 17 -0.696 1.881 -10.674 124 HE ARG 17 HE ARG 17 0.002 -0.555 -12.269 125 1HH1 ARG 17 HH21 ARG 17 1.162 2.363 -11.174 126 2HH1 ARG 17 HH22 ARG 17 1.595 3.002 -12.725 127 1HH2 ARG 17 HH11 ARG 17 0.035 0.385 -14.460 128 2HH2 ARG 17 HH12 ARG 17 0.941 1.852 -14.634 129 NH1 ARG 18 NH1 ARG 18 0.170 -7.083 -12.865 130 NH2 ARG 18 NH2 ARG 18 1.297 -9.067 -12.972 131 H ARG 18 HN ARG 18 0.570 -3.623 -7.737 132 HA ARG 18 HA ARG 18 -0.835 -5.843 -9.000 133 1HB ARG 18 HB2 ARG 18 1.640 -5.558 -7.327 134 2HB ARG 18 HB1 ARG 18 0.953 -7.156 -7.594 135 1HG ARG 18 HG2 ARG 18 1.272 -5.365 -9.970 136 2HG ARG 18 HG1 ARG 18 2.723 -6.103 -9.300 137 1HD ARG 18 HD2 ARG 18 1.704 -8.337 -9.500 138 2HD ARG 18 HD1 ARG 18 0.215 -7.619 -10.111 139 HE ARG 18 HE ARG 18 2.779 -7.244 -11.596 140 1HH1 ARG 18 HH11 ARG 18 0.045 -6.191 -12.430 141 2HH1 ARG 18 HH12 ARG 18 -0.417 -7.353 -13.628 142 1HH2 ARG 18 HH21 ARG 18 2.019 -9.662 -12.617 143 2HH2 ARG 18 HH22 ARG 18 0.730 -9.370 -13.737 144 H LEU 19 HN LEU 19 -1.617 -4.146 -6.370 145 HA LEU 19 HA LEU 19 -2.278 -6.437 -4.618 146 1HB LEU 19 HB2 LEU 19 -1.429 -4.125 -3.821 147 2HB LEU 19 HB1 LEU 19 -3.071 -3.572 -4.133 148 HG LEU 19 HG LEU 19 -3.662 -5.794 -2.742 149 1HD1 LEU 19 HD13 LEU 19 -1.057 -6.109 -2.569 150 2HD1 LEU 19 HD12 LEU 19 -1.170 -4.872 -1.321 151 3HD1 LEU 19 HD11 LEU 19 -2.047 -6.388 -1.141 152 1HD2 LEU 19 HD21 LEU 19 -2.856 -3.068 -1.688 153 2HD2 LEU 19 HD23 LEU 19 -4.477 -3.633 -2.079 154 3HD2 LEU 19 HD22 LEU 19 -3.633 -4.284 -0.678 155 H LEU 20 HN LEU 20 -3.976 -3.808 -6.304 156 HA LEU 20 HA LEU 20 -6.607 -4.857 -5.707 157 1HB LEU 20 HB2 LEU 20 -5.640 -2.869 -7.773 158 2HB LEU 20 HB1 LEU 20 -7.338 -3.238 -7.496 159 HG LEU 20 HG LEU 20 -5.728 -2.591 -5.078 160 1HD1 LEU 20 HD13 LEU 20 -6.424 -0.577 -7.236 161 2HD1 LEU 20 HD12 LEU 20 -6.098 -0.116 -5.568 162 3HD1 LEU 20 HD11 LEU 20 -4.840 -0.885 -6.532 163 1HD2 LEU 20 HD23 LEU 20 -8.222 -3.093 -5.171 164 2HD2 LEU 20 HD22 LEU 20 -7.805 -1.570 -4.392 165 3HD2 LEU 20 HD21 LEU 20 -8.420 -1.577 -6.043 166 H ALA 21 HN ALA 21 -4.193 -5.835 -7.835 167 HA ALA 21 HA ALA 21 -6.091 -6.969 -9.810 168 1HB ALA 21 HB2 ALA 21 -3.100 -6.689 -9.675 169 2HB ALA 21 HB1 ALA 21 -3.835 -7.821 -10.807 170 3HB ALA 21 HB3 ALA 21 -4.209 -6.103 -10.911 171 H GLU 22 HN GLU 22 -4.404 -7.858 -6.982 172 HA GLU 22 HA GLU 22 -4.484 -10.748 -7.619 173 1HB GLU 22 HB2 GLU 22 -2.517 -9.862 -6.436 174 2HB GLU 22 HB1 GLU 22 -3.551 -9.291 -5.131 175 1HG GLU 22 HG2 GLU 22 -4.100 -11.494 -4.447 176 2HG GLU 22 HG1 GLU 22 -3.569 -12.193 -5.974 177 H HIS 23 HN HIS 23 -6.487 -8.400 -6.292 178 HA HIS 23 HA HIS 23 -8.135 -10.493 -4.915 179 1HB HIS 23 HB2 HIS 23 -8.118 -7.562 -4.185 180 2HB HIS 23 HB1 HIS 23 -8.789 -8.904 -3.262 181 HD1 HIS 23 HD1 HIS 23 -6.622 -10.748 -2.964 182 HD2 HIS 23 HD2 HIS 23 -5.790 -6.777 -3.016 183 HE1 HIS 23 HE1 HIS 23 -4.460 -10.550 -1.880 184 H ASN 24 HN ASN 24 -7.954 -8.062 -7.294 185 HA ASN 24 HA ASN 24 -9.556 -7.201 -8.784 186 1HB ASN 24 HB2 ASN 24 -9.845 -9.741 -9.026 187 2HB ASN 24 HB1 ASN 24 -11.261 -9.564 -7.993 188 1HD2 ASN 24 HD22 ASN 24 -12.424 -7.071 -10.692 189 2HD2 ASN 24 HD21 ASN 24 -11.714 -6.770 -9.181 190 H LEU 25 HN LEU 25 -9.827 -5.502 -7.085 191 HA LEU 25 HA LEU 25 -12.681 -5.424 -6.245 192 1HB LEU 25 HB2 LEU 25 -10.280 -5.262 -4.482 193 2HB LEU 25 HB1 LEU 25 -11.636 -4.203 -4.113 194 HG LEU 25 HG LEU 25 -12.158 -7.109 -4.684 195 1HD1 LEU 25 HD12 LEU 25 -11.158 -5.922 -2.075 196 2HD1 LEU 25 HD11 LEU 25 -11.932 -7.499 -2.199 197 3HD1 LEU 25 HD13 LEU 25 -10.398 -7.205 -3.011 198 1HD2 LEU 25 HD23 LEU 25 -13.824 -5.049 -4.229 199 2HD2 LEU 25 HD22 LEU 25 -14.186 -6.676 -3.660 200 3HD2 LEU 25 HD21 LEU 25 -13.493 -5.491 -2.557 201 H ASP 26 HN ASP 26 -13.566 -3.350 -6.174 202 HA ASP 26 HA ASP 26 -11.978 -1.313 -7.631 203 1HB ASP 26 HB2 ASP 26 -14.920 -1.595 -7.000 204 2HB ASP 26 HB1 ASP 26 -14.245 -0.125 -7.700 205 H ALA 27 HN ALA 27 -11.296 0.554 -6.726 206 HA ALA 27 HA ALA 27 -11.362 0.814 -3.837 207 1HB ALA 27 HB3 ALA 27 -9.857 1.904 -5.982 208 2HB ALA 27 HB2 ALA 27 -10.577 3.262 -5.122 209 3HB ALA 27 HB1 ALA 27 -9.569 2.107 -4.256 210 H SER 28 HN SER 28 -13.529 1.640 -6.264 211 HA SER 28 HA SER 28 -14.569 4.134 -5.414 212 1HB SER 28 HB2 SER 28 -16.461 2.008 -6.356 213 2HB SER 28 HB1 SER 28 -16.321 3.700 -6.872 214 HG SER 28 HG1 SER 28 -14.283 3.151 -7.780 215 H ALA 29 HN ALA 29 -15.079 0.893 -4.171 216 HA ALA 29 HA ALA 29 -17.200 1.763 -2.338 217 1HB ALA 29 HB2 ALA 29 -17.030 -0.558 -3.369 218 2HB ALA 29 HB1 ALA 29 -15.683 -0.851 -2.274 219 3HB ALA 29 HB3 ALA 29 -17.288 -0.522 -1.628 220 H ILE 30 HN ILE 30 -13.758 1.446 -2.302 221 HA ILE 30 HA ILE 30 -13.620 1.514 0.642 222 HB ILE 30 HB ILE 30 -11.348 1.781 -1.345 223 1HG1 ILE 30 HG12 ILE 30 -12.481 -0.273 -1.900 224 2HG1 ILE 30 HG11 ILE 30 -11.072 -0.718 -0.954 225 1HG2 ILE 30 HG21 ILE 30 -11.520 1.789 1.545 226 2HG2 ILE 30 HG23 ILE 30 -10.593 0.390 1.017 227 3HG2 ILE 30 HG22 ILE 30 -10.104 2.005 0.524 228 1HD1 ILE 30 HD1 ILE 30 -12.698 -0.586 1.096 229 2HD1 ILE 30 HD3 ILE 30 -13.972 -0.677 -0.114 230 3HD1 ILE 30 HD2 ILE 30 -12.805 -1.985 0.035 231 H LYS 31 HN LYS 31 -13.260 3.295 1.845 232 HA LYS 31 HA LYS 31 -13.672 5.897 0.713 233 1HB LYS 31 HB2 LYS 31 -13.421 4.753 3.319 234 2HB LYS 31 HB1 LYS 31 -12.332 6.133 3.221 235 1HG LYS 31 HG2 LYS 31 -14.170 7.555 2.415 236 2HG LYS 31 HG1 LYS 31 -15.266 6.177 2.440 237 1HD LYS 31 HD2 LYS 31 -15.685 6.531 4.627 238 2HD LYS 31 HD1 LYS 31 -13.973 6.350 4.995 239 1HE LYS 31 HE2 LYS 31 -14.803 8.572 5.703 240 2HE LYS 31 HE1 LYS 31 -13.591 8.723 4.438 241 1HZ LYS 31 HZ1 LYS 31 -16.346 8.502 3.550 242 2HZ LYS 31 HZ3 LYS 31 -15.938 9.938 4.360 243 3HZ LYS 31 HZ2 LYS 31 -15.086 9.479 2.964 244 H GLY 32 HN GLY 32 -12.230 7.579 0.332 245 1HA GLY 32 HA2 GLY 32 -9.340 7.078 0.687 246 2HA GLY 32 HA1 GLY 32 -9.894 7.277 -0.972 247 H THR 33 HN THR 33 -10.952 8.933 1.981 248 HA THR 33 HA THR 33 -10.765 11.519 0.633 249 HB THR 33 HB THR 33 -11.372 12.303 3.088 250 HG1 THR 33 HG1 THR 33 -12.031 9.551 3.163 251 1HG2 THR 33 HG22 THR 33 -13.088 10.518 1.336 252 2HG2 THR 33 HG21 THR 33 -13.713 11.220 2.824 253 3HG2 THR 33 HG23 THR 33 -13.189 12.267 1.509 254 H GLY 34 HN GLY 34 -8.292 9.970 1.015 255 1HA GLY 34 HA2 GLY 34 -6.621 10.803 3.074 256 2HA GLY 34 HA1 GLY 34 -6.047 10.560 1.427 257 H VAL 35 HN VAL 35 -4.762 12.438 2.803 258 HA VAL 35 HA VAL 35 -5.854 15.066 2.805 259 HB VAL 35 HB VAL 35 -2.972 14.220 2.407 260 1HG1 VAL 35 HG12 VAL 35 -4.328 16.841 3.051 261 2HG1 VAL 35 HG11 VAL 35 -2.675 16.529 3.573 262 3HG1 VAL 35 HG13 VAL 35 -3.073 16.521 1.858 263 1HG2 VAL 35 HG21 VAL 35 -4.133 13.329 4.466 264 2HG2 VAL 35 HG23 VAL 35 -2.794 14.414 4.823 265 3HG2 VAL 35 HG22 VAL 35 -4.451 14.994 4.942 266 H GLY 36 HN GLY 36 -7.052 15.008 0.768 267 1HA GLY 36 HA2 GLY 36 -6.650 16.583 -1.232 268 2HA GLY 36 HA1 GLY 36 -5.326 15.492 -1.631 269 H GLY 37 HN GLY 37 -7.230 13.319 -0.475 270 1HA GLY 37 HA2 GLY 37 -9.233 12.200 -1.295 271 2HA GLY 37 HA1 GLY 37 -9.100 13.125 -2.788 272 NH1 ARG 38 NH1 ARG 38 0.206 9.702 -0.792 273 NH2 ARG 38 NH2 ARG 38 0.208 11.783 0.152 274 H ARG 38 HN ARG 38 -6.343 11.593 -1.300 275 HA ARG 38 HA ARG 38 -6.112 9.827 -3.687 276 1HB ARG 38 HB2 ARG 38 -3.756 9.609 -3.062 277 2HB ARG 38 HB1 ARG 38 -4.201 11.310 -3.138 278 1HG ARG 38 HG2 ARG 38 -4.692 11.119 -0.612 279 2HG ARG 38 HG1 ARG 38 -3.827 9.588 -0.677 280 1HD ARG 38 HD2 ARG 38 -2.129 11.293 -2.054 281 2HD ARG 38 HD1 ARG 38 -2.770 12.331 -0.782 282 HE ARG 38 HE ARG 38 -2.096 10.156 0.669 283 1HH1 ARG 38 HH11 ARG 38 -0.307 8.895 -1.084 284 2HH1 ARG 38 HH12 ARG 38 1.197 9.737 -0.917 285 1HH2 ARG 38 HH21 ARG 38 -0.304 12.536 0.566 286 2HH2 ARG 38 HH22 ARG 38 1.200 11.853 0.042 287 H LEU 39 HN LEU 39 -5.971 7.617 -3.513 288 HA LEU 39 HA LEU 39 -7.059 6.437 -1.073 289 1HB LEU 39 HB2 LEU 39 -7.575 5.667 -3.440 290 2HB LEU 39 HB1 LEU 39 -5.958 4.976 -3.481 291 HG LEU 39 HG LEU 39 -6.752 3.912 -1.153 292 1HD1 LEU 39 HD12 LEU 39 -8.951 5.061 -1.205 293 2HD1 LEU 39 HD11 LEU 39 -9.322 4.271 -2.735 294 3HD1 LEU 39 HD13 LEU 39 -9.146 3.312 -1.269 295 1HD2 LEU 39 HD23 LEU 39 -7.177 3.038 -3.994 296 2HD2 LEU 39 HD22 LEU 39 -6.075 2.388 -2.784 297 3HD2 LEU 39 HD21 LEU 39 -7.796 2.022 -2.695 298 H THR 40 HN THR 40 -5.930 5.604 0.569 299 HA THR 40 HA THR 40 -2.980 5.423 0.296 300 HB THR 40 HB THR 40 -2.892 5.604 2.683 301 HG1 THR 40 HG1 THR 40 -4.270 4.303 3.624 302 1HG2 THR 40 HG22 THR 40 -4.199 7.573 1.430 303 2HG2 THR 40 HG21 THR 40 -5.574 6.914 2.310 304 3HG2 THR 40 HG23 THR 40 -4.171 7.510 3.189 305 NH1 ARG 41 NH2 ARG 41 2.682 -1.423 -0.476 306 NH2 ARG 41 NH1 ARG 41 1.619 -2.271 -2.313 307 H ARG 41 HN ARG 41 -2.010 3.560 1.666 308 HA ARG 41 HA ARG 41 -3.274 1.061 0.684 309 1HB ARG 41 HB2 ARG 41 -0.761 1.765 0.389 310 2HB ARG 41 HB1 ARG 41 -0.598 1.165 2.036 311 1HG ARG 41 HG2 ARG 41 -1.813 -0.952 1.203 312 2HG ARG 41 HG1 ARG 41 -1.499 -0.353 -0.420 313 1HD ARG 41 HD2 ARG 41 0.975 -0.064 0.578 314 2HD ARG 41 HD1 ARG 41 0.425 -1.367 1.630 315 HE ARG 41 HE ARG 41 -0.226 -2.496 -0.654 316 1HH1 ARG 41 HH21 ARG 41 2.634 -1.106 0.471 317 2HH1 ARG 41 HH22 ARG 41 3.556 -1.411 -0.963 318 1HH2 ARG 41 HH11 ARG 41 0.773 -2.592 -2.741 319 2HH2 ARG 41 HH12 ARG 41 2.474 -2.275 -2.831 320 H GLU 42 HN GLU 42 -3.390 2.876 3.404 321 HA GLU 42 HA GLU 42 -3.455 0.538 5.259 322 1HB GLU 42 HB2 GLU 42 -3.470 3.506 5.854 323 2HB GLU 42 HB1 GLU 42 -3.425 2.224 7.057 324 1HG GLU 42 HG2 GLU 42 -1.363 1.751 5.098 325 2HG GLU 42 HG1 GLU 42 -1.217 3.399 5.706 326 H ASP 43 HN ASP 43 -5.537 1.403 3.238 327 HA ASP 43 HA ASP 43 -7.834 1.520 5.156 328 1HB ASP 43 HB2 ASP 43 -7.250 3.205 2.766 329 2HB ASP 43 HB1 ASP 43 -8.928 2.750 3.050 330 H VAL 44 HN VAL 44 -6.439 0.223 2.267 331 HA VAL 44 HA VAL 44 -8.925 -1.181 1.511 332 HB VAL 44 HB VAL 44 -6.140 -1.192 0.326 333 1HG1 VAL 44 HG12 VAL 44 -8.643 -2.732 -0.315 334 2HG1 VAL 44 HG11 VAL 44 -7.565 -2.256 -1.622 335 3HG1 VAL 44 HG13 VAL 44 -6.971 -3.284 -0.323 336 1HG2 VAL 44 HG23 VAL 44 -7.447 0.910 0.067 337 2HG2 VAL 44 HG22 VAL 44 -7.229 0.090 -1.476 338 3HG2 VAL 44 HG21 VAL 44 -8.772 -0.015 -0.633 339 H GLU 45 HN GLU 45 -6.341 -1.693 3.596 340 HA GLU 45 HA GLU 45 -6.175 -4.588 3.289 341 1HB GLU 45 HB2 GLU 45 -5.082 -4.110 5.723 342 2HB GLU 45 HB1 GLU 45 -4.195 -3.943 4.218 343 1HG GLU 45 HG2 GLU 45 -4.547 -1.576 4.170 344 2HG GLU 45 HG1 GLU 45 -5.781 -1.660 5.422 345 H LYS 46 HN LYS 46 -7.392 -2.429 5.847 346 HA LYS 46 HA LYS 46 -8.581 -4.457 7.439 347 1HB LYS 46 HB2 LYS 46 -9.900 -2.659 8.443 348 2HB LYS 46 HB1 LYS 46 -8.251 -2.106 8.179 349 1HG LYS 46 HG2 LYS 46 -9.173 -1.283 5.865 350 2HG LYS 46 HG1 LYS 46 -10.745 -1.401 6.647 351 1HD LYS 46 HD2 LYS 46 -9.823 0.013 8.529 352 2HD LYS 46 HD1 LYS 46 -8.373 0.253 7.561 353 1HE LYS 46 HE2 LYS 46 -10.186 0.914 5.705 354 2HE LYS 46 HE1 LYS 46 -11.136 1.306 7.132 355 1HZ LYS 46 HZ3 LYS 46 -8.564 2.308 7.513 356 2HZ LYS 46 HZ2 LYS 46 -9.070 2.777 5.963 357 3HZ LYS 46 HZ1 LYS 46 -10.011 3.174 7.317 358 H HIS 47 HN HIS 47 -9.317 -3.629 4.325 359 HA HIS 47 HA HIS 47 -12.227 -4.040 4.524 360 1HB HIS 47 HB2 HIS 47 -11.302 -2.453 2.864 361 2HB HIS 47 HB1 HIS 47 -10.450 -3.782 2.082 362 HD1 HIS 47 HD1 HIS 47 -13.922 -2.722 2.781 363 HD2 HIS 47 HD2 HIS 47 -11.959 -5.284 0.321 364 HE1 HIS 47 HE1 HIS 47 -15.621 -3.547 1.257 365 H LEU 48 HN LEU 48 -9.519 -5.672 2.885 366 HA LEU 48 HA LEU 48 -10.779 -7.924 1.889 367 1HB LEU 48 HB2 LEU 48 -8.084 -7.544 3.156 368 2HB LEU 48 HB1 LEU 48 -8.589 -9.152 2.646 369 HG LEU 48 HG LEU 48 -8.986 -6.898 0.717 370 1HD1 LEU 48 HD13 LEU 48 -6.318 -8.149 1.436 371 2HD1 LEU 48 HD12 LEU 48 -6.610 -7.332 -0.097 372 3HD1 LEU 48 HD11 LEU 48 -6.724 -6.435 1.415 373 1HD2 LEU 48 HD21 LEU 48 -9.691 -9.292 0.314 374 2HD2 LEU 48 HD23 LEU 48 -8.572 -8.667 -0.893 375 3HD2 LEU 48 HD22 LEU 48 -7.991 -9.745 0.372 376 H ALA 49 HN ALA 49 -11.509 -9.879 2.677 377 HA ALA 49 HA ALA 49 -12.309 -9.897 5.492 378 1HB ALA 49 HB1 ALA 49 -12.990 -11.379 3.051 379 2HB ALA 49 HB3 ALA 49 -12.955 -12.385 4.496 380 3HB ALA 49 HB2 ALA 49 -14.001 -10.971 4.434 381 H LYS 50 HN LYS 50 -10.644 -12.343 3.504 382 HA LYS 50 HA LYS 50 -8.580 -12.687 5.559 383 1HB LYS 50 HB2 LYS 50 -10.951 -14.345 5.538 384 2HB LYS 50 HB1 LYS 50 -9.516 -15.319 5.235 385 1HG LYS 50 HG2 LYS 50 -8.430 -14.327 7.231 386 2HG LYS 50 HG1 LYS 50 -9.874 -13.370 7.537 387 1HD LYS 50 HD2 LYS 50 -10.741 -15.111 8.682 388 2HD LYS 50 HD1 LYS 50 -10.741 -16.052 7.194 389 1HE LYS 50 HE2 LYS 50 -8.453 -15.814 9.176 390 2HE LYS 50 HE1 LYS 50 -9.441 -17.240 8.889 391 1HZ LYS 50 HZ1 LYS 50 -8.638 -17.051 6.503 392 2HZ LYS 50 HZ3 LYS 50 -7.449 -15.998 7.104 393 3HZ LYS 50 HZ2 LYS 50 -7.525 -17.599 7.662 394 H ALA 51 HN ALA 51 -6.826 -12.758 4.299 395 HA ALA 51 HA ALA 51 -6.724 -14.780 2.136 396 1HB ALA 51 HB1 ALA 51 -7.367 -12.294 1.383 397 2HB ALA 51 HB3 ALA 51 -5.618 -12.097 1.457 398 3HB ALA 51 HB2 ALA 51 -6.323 -13.317 0.402 Raw file had 398 H/Q atoms Start of MODEL 51 1 OH TYR 1 OH TYR 1 18.532 11.153 7.636 2 1H TYR 1 HT3 TYR 1 19.208 2.838 7.252 3 2H TYR 1 HT2 TYR 1 19.969 3.819 8.411 4 3H TYR 1 HT1 TYR 1 18.273 3.752 8.336 5 HA TYR 1 HA TYR 1 18.238 5.438 6.937 6 1HB TYR 1 HB2 TYR 1 20.858 5.487 7.960 7 2HB TYR 1 HB1 TYR 1 21.028 5.731 6.223 8 HD1 TYR 1 HD2 TYR 1 19.891 7.642 5.122 9 HD2 TYR 1 HD1 TYR 1 19.721 7.131 9.340 10 HE1 TYR 1 HE2 TYR 1 19.110 9.953 5.370 11 HE2 TYR 1 HE1 TYR 1 18.939 9.441 9.589 12 HH TYR 1 HH TYR 1 19.153 11.727 7.181 13 H ALA 2 HN ALA 2 17.269 4.681 5.130 14 HA ALA 2 HA ALA 2 18.579 2.885 3.269 15 1HB ALA 2 HB1 ALA 2 16.035 3.248 3.694 16 2HB ALA 2 HB3 ALA 2 16.201 4.590 2.566 17 3HB ALA 2 HB2 ALA 2 16.573 2.950 2.044 18 H SER 3 HN SER 3 20.082 3.448 1.835 19 HA SER 3 HA SER 3 21.014 6.054 1.351 20 1HB SER 3 HB2 SER 3 21.415 3.415 0.169 21 2HB SER 3 HB1 SER 3 21.528 4.711 -1.040 22 HG SER 3 HG1 SER 3 23.502 4.589 -0.014 23 H LEU 4 HN LEU 4 20.697 7.538 -0.344 24 HA LEU 4 HA LEU 4 17.952 7.755 -1.254 25 1HB LEU 4 HB2 LEU 4 18.933 9.718 -2.587 26 2HB LEU 4 HB1 LEU 4 19.066 9.807 -0.834 27 HG LEU 4 HG LEU 4 21.303 8.383 -2.125 28 1HD1 LEU 4 HD13 LEU 4 20.686 11.280 -2.751 29 2HD1 LEU 4 HD12 LEU 4 22.328 10.648 -2.799 30 3HD1 LEU 4 HD11 LEU 4 21.100 9.993 -3.878 31 1HD2 LEU 4 HD22 LEU 4 21.029 9.204 0.306 32 2HD2 LEU 4 HD21 LEU 4 22.565 9.561 -0.478 33 3HD2 LEU 4 HD23 LEU 4 21.340 10.817 -0.327 34 H GLU 5 HN GLU 5 19.984 5.572 -2.201 35 HA GLU 5 HA GLU 5 19.239 5.775 -5.096 36 1HB GLU 5 HB2 GLU 5 21.820 4.734 -3.903 37 2HB GLU 5 HB1 GLU 5 21.378 4.589 -5.600 38 1HG GLU 5 HG2 GLU 5 21.518 6.912 -5.966 39 2HG GLU 5 HG1 GLU 5 21.336 7.287 -4.255 40 H GLU 6 HN GLU 6 19.821 3.733 -2.307 41 HA GLU 6 HA GLU 6 19.077 1.276 -3.705 42 1HB GLU 6 HB2 GLU 6 19.624 1.983 -0.827 43 2HB GLU 6 HB1 GLU 6 19.002 0.399 -1.274 44 1HG GLU 6 HG2 GLU 6 20.913 0.047 -2.784 45 2HG GLU 6 HG1 GLU 6 21.521 1.659 -2.414 46 H GLN 7 HN GLN 7 17.014 2.184 -4.529 47 HA GLN 7 HA GLN 7 14.862 2.688 -2.625 48 1HB GLN 7 HB2 GLN 7 13.447 2.523 -4.771 49 2HB GLN 7 HB1 GLN 7 14.637 3.818 -4.694 50 1HG GLN 7 HG2 GLN 7 16.176 2.620 -6.082 51 2HG GLN 7 HG1 GLN 7 15.276 1.115 -5.904 52 1HE2 GLN 7 HE22 GLN 7 14.394 3.458 -8.979 53 2HE2 GLN 7 HE21 GLN 7 15.850 3.503 -8.108 54 H ASN 8 HN ASN 8 16.007 0.258 -2.015 55 HA ASN 8 HA ASN 8 14.387 -1.885 -3.206 56 1HB ASN 8 HB2 ASN 8 16.442 -1.846 -0.984 57 2HB ASN 8 HB1 ASN 8 15.596 -3.305 -1.491 58 1HD2 ASN 8 HD22 ASN 8 18.327 -3.693 -3.733 59 2HD2 ASN 8 HD21 ASN 8 17.618 -4.244 -2.292 60 H ASN 9 HN ASN 9 12.343 -0.806 -2.531 61 HA ASN 9 HA ASN 9 10.480 -0.670 -1.105 62 1HB ASN 9 HB2 ASN 9 11.756 -3.234 -0.682 63 2HB ASN 9 HB1 ASN 9 10.979 -2.677 0.798 64 1HD2 ASN 9 HD22 ASN 9 8.668 -4.246 -1.992 65 2HD2 ASN 9 HD21 ASN 9 10.329 -4.542 -1.803 66 H ASP 10 HN ASP 10 10.658 1.220 -0.007 67 HA ASP 10 HA ASP 10 11.952 1.089 2.687 68 1HB ASP 10 HB2 ASP 10 12.092 3.363 0.690 69 2HB ASP 10 HB1 ASP 10 12.625 3.482 2.365 70 H ALA 11 HN ALA 11 9.196 1.545 0.932 71 HA ALA 11 HA ALA 11 7.643 2.375 3.208 72 1HB ALA 11 HB1 ALA 11 8.742 4.557 2.506 73 2HB ALA 11 HB3 ALA 11 7.839 4.438 1.002 74 3HB ALA 11 HB2 ALA 11 6.981 4.587 2.533 75 H LEU 12 HN LEU 12 7.276 3.223 -0.211 76 HA LEU 12 HA LEU 12 4.811 1.552 -0.294 77 1HB LEU 12 HB2 LEU 12 5.719 3.467 -2.439 78 2HB LEU 12 HB1 LEU 12 4.087 2.905 -2.095 79 HG LEU 12 HG LEU 12 5.769 4.743 -0.356 80 1HD1 LEU 12 HD12 LEU 12 4.658 5.728 -2.397 81 2HD1 LEU 12 HD11 LEU 12 3.109 5.199 -1.750 82 3HD1 LEU 12 HD13 LEU 12 4.062 6.398 -0.883 83 1HD2 LEU 12 HD21 LEU 12 3.215 3.230 0.125 84 2HD2 LEU 12 HD23 LEU 12 4.552 3.531 1.231 85 3HD2 LEU 12 HD22 LEU 12 3.415 4.822 0.851 86 H SER 13 HN SER 13 4.471 0.656 -2.672 87 HA SER 13 HA SER 13 7.010 -0.324 -3.808 88 1HB SER 13 HB2 SER 13 5.246 -2.593 -3.615 89 2HB SER 13 HB1 SER 13 6.857 -2.395 -2.894 90 HG SER 13 HG1 SER 13 5.913 -1.251 -1.201 91 HA PRO 14 HA PRO 14 4.922 -0.110 -7.677 92 1HB PRO 14 HB2 PRO 14 5.598 -2.670 -8.723 93 2HB PRO 14 HB1 PRO 14 6.427 -1.141 -9.019 94 1HG PRO 14 HG2 PRO 14 7.290 -3.385 -7.343 95 2HG PRO 14 HG1 PRO 14 8.207 -1.951 -7.811 96 1HD PRO 14 HD1 PRO 14 7.110 -2.506 -5.236 97 2HD PRO 14 HD2 PRO 14 7.854 -0.992 -5.777 98 H ALA 15 HN ALA 15 4.500 -3.054 -5.818 99 HA ALA 15 HA ALA 15 2.128 -3.925 -7.266 100 1HB ALA 15 HB2 ALA 15 3.673 -5.460 -6.009 101 2HB ALA 15 HB1 ALA 15 3.048 -4.774 -4.512 102 3HB ALA 15 HB3 ALA 15 1.973 -5.657 -5.591 103 H ILE 16 HN ILE 16 2.397 -1.221 -5.655 104 HA ILE 16 HA ILE 16 0.160 -1.467 -3.772 105 HB ILE 16 HB ILE 16 2.049 0.135 -3.411 106 1HG1 ILE 16 HG12 ILE 16 -0.700 1.392 -3.732 107 2HG1 ILE 16 HG11 ILE 16 -0.148 0.491 -2.324 108 1HG2 ILE 16 HG22 ILE 16 2.065 0.725 -5.944 109 2HG2 ILE 16 HG21 ILE 16 0.771 1.849 -5.538 110 3HG2 ILE 16 HG23 ILE 16 2.357 2.025 -4.792 111 1HD1 ILE 16 HD1 ILE 16 1.852 2.245 -2.408 112 2HD1 ILE 16 HD3 ILE 16 0.665 3.218 -3.270 113 3HD1 ILE 16 HD2 ILE 16 0.327 2.662 -1.635 114 NH1 ARG 17 NH2 ARG 17 -4.024 3.957 -6.905 115 NH2 ARG 17 NH1 ARG 17 -4.712 4.047 -9.081 116 H ARG 17 HN ARG 17 0.690 0.105 -6.917 117 HA ARG 17 HA ARG 17 -2.036 1.016 -7.172 118 1HB ARG 17 HB2 ARG 17 0.265 0.662 -9.079 119 2HB ARG 17 HB1 ARG 17 -1.336 1.056 -9.694 120 1HG ARG 17 HG2 ARG 17 -0.415 2.680 -7.381 121 2HG ARG 17 HG1 ARG 17 0.456 2.938 -8.888 122 1HD ARG 17 HD2 ARG 17 -1.553 4.434 -8.637 123 2HD ARG 17 HD1 ARG 17 -1.628 3.410 -10.069 124 HE ARG 17 HE ARG 17 -3.021 1.855 -8.440 125 1HH1 ARG 17 HH21 ARG 17 -3.377 3.611 -6.225 126 2HH1 ARG 17 HH22 ARG 17 -4.768 4.563 -6.623 127 1HH2 ARG 17 HH11 ARG 17 -4.583 3.768 -10.033 128 2HH2 ARG 17 HH12 ARG 17 -5.468 4.655 -8.837 129 NH1 ARG 18 NH2 ARG 18 0.350 -4.010 -13.931 130 NH2 ARG 18 NH1 ARG 18 -1.666 -3.747 -14.973 131 H ARG 18 HN ARG 18 -0.474 -1.998 -7.609 132 HA ARG 18 HA ARG 18 -2.748 -3.075 -9.197 133 1HB ARG 18 HB2 ARG 18 -0.011 -4.160 -8.520 134 2HB ARG 18 HB1 ARG 18 -1.256 -5.142 -9.284 135 1HG ARG 18 HG2 ARG 18 -0.751 -2.468 -10.495 136 2HG ARG 18 HG1 ARG 18 0.512 -3.675 -10.709 137 1HD ARG 18 HD2 ARG 18 -0.911 -5.141 -11.879 138 2HD ARG 18 HD1 ARG 18 -2.369 -4.398 -11.224 139 HE ARG 18 HE ARG 18 -1.894 -2.440 -12.714 140 1HH1 ARG 18 HH21 ARG 18 0.895 -3.957 -13.093 141 2HH1 ARG 18 HH22 ARG 18 0.775 -4.306 -14.786 142 1HH2 ARG 18 HH11 ARG 18 -2.632 -3.496 -14.918 143 2HH2 ARG 18 HH12 ARG 18 -1.275 -4.038 -15.846 144 H LEU 19 HN LEU 19 -1.563 -2.898 -6.010 145 HA LEU 19 HA LEU 19 -2.254 -5.294 -4.790 146 1HB LEU 19 HB2 LEU 19 -1.393 -3.206 -3.650 147 2HB LEU 19 HB1 LEU 19 -3.033 -2.583 -3.683 148 HG LEU 19 HG LEU 19 -3.490 -5.042 -2.614 149 1HD1 LEU 19 HD13 LEU 19 -0.979 -5.460 -2.685 150 2HD1 LEU 19 HD12 LEU 19 -0.813 -4.191 -1.475 151 3HD1 LEU 19 HD11 LEU 19 -1.719 -5.654 -1.098 152 1HD2 LEU 19 HD22 LEU 19 -2.595 -2.540 -1.145 153 2HD2 LEU 19 HD21 LEU 19 -4.239 -2.916 -1.651 154 3HD2 LEU 19 HD23 LEU 19 -3.460 -3.881 -0.401 155 H LEU 20 HN LEU 20 -4.371 -2.891 -6.161 156 HA LEU 20 HA LEU 20 -6.826 -3.852 -5.001 157 1HB LEU 20 HB2 LEU 20 -6.077 -2.090 -7.291 158 2HB LEU 20 HB1 LEU 20 -7.712 -2.739 -7.266 159 HG LEU 20 HG LEU 20 -6.612 -1.543 -4.740 160 1HD1 LEU 20 HD11 LEU 20 -7.450 -0.053 -7.231 161 2HD1 LEU 20 HD13 LEU 20 -7.679 0.657 -5.636 162 3HD1 LEU 20 HD12 LEU 20 -6.061 0.244 -6.191 163 1HD2 LEU 20 HD21 LEU 20 -9.348 -1.566 -6.067 164 2HD2 LEU 20 HD23 LEU 20 -8.831 -2.656 -4.786 165 3HD2 LEU 20 HD22 LEU 20 -8.997 -0.933 -4.462 166 H ALA 21 HN ALA 21 -5.537 -4.262 -8.298 167 HA ALA 21 HA ALA 21 -7.430 -6.243 -9.085 168 1HB ALA 21 HB3 ALA 21 -4.682 -5.498 -10.062 169 2HB ALA 21 HB2 ALA 21 -5.556 -6.851 -10.773 170 3HB ALA 21 HB1 ALA 21 -6.237 -5.229 -10.844 171 H GLU 22 HN GLU 22 -4.336 -6.479 -7.442 172 HA GLU 22 HA GLU 22 -3.818 -9.229 -7.669 173 1HB GLU 22 HB2 GLU 22 -2.593 -7.260 -6.354 174 2HB GLU 22 HB1 GLU 22 -3.459 -7.961 -4.990 175 1HG GLU 22 HG2 GLU 22 -1.617 -9.461 -6.886 176 2HG GLU 22 HG1 GLU 22 -1.249 -9.024 -5.220 177 H HIS 23 HN HIS 23 -6.041 -7.549 -5.510 178 HA HIS 23 HA HIS 23 -6.958 -10.161 -4.417 179 1HB HIS 23 HB2 HIS 23 -7.780 -7.365 -3.588 180 2HB HIS 23 HB1 HIS 23 -8.090 -8.862 -2.711 181 HD1 HIS 23 HD1 HIS 23 -5.522 -10.123 -2.507 182 HD2 HIS 23 HD2 HIS 23 -5.717 -6.072 -2.367 183 HE1 HIS 23 HE1 HIS 23 -3.466 -9.437 -1.415 184 H ASN 24 HN ASN 24 -7.618 -8.272 -6.995 185 HA ASN 24 HA ASN 24 -9.480 -8.046 -8.411 186 1HB ASN 24 HB2 ASN 24 -9.297 -10.568 -8.169 187 2HB ASN 24 HB1 ASN 24 -10.552 -10.459 -6.937 188 1HD2 ASN 24 HD22 ASN 24 -11.739 -9.089 -10.622 189 2HD2 ASN 24 HD21 ASN 24 -10.273 -8.547 -9.959 190 H LEU 25 HN LEU 25 -9.832 -6.120 -6.882 191 HA LEU 25 HA LEU 25 -12.630 -6.297 -5.881 192 1HB LEU 25 HB2 LEU 25 -10.196 -5.578 -4.314 193 2HB LEU 25 HB1 LEU 25 -11.667 -4.665 -4.001 194 HG LEU 25 HG LEU 25 -11.816 -7.664 -4.153 195 1HD1 LEU 25 HD11 LEU 25 -10.700 -5.996 -1.893 196 2HD1 LEU 25 HD13 LEU 25 -11.483 -7.542 -1.584 197 3HD1 LEU 25 HD12 LEU 25 -10.039 -7.472 -2.588 198 1HD2 LEU 25 HD23 LEU 25 -13.725 -5.806 -3.857 199 2HD2 LEU 25 HD22 LEU 25 -13.820 -7.357 -3.027 200 3HD2 LEU 25 HD21 LEU 25 -13.239 -5.933 -2.170 201 H ASP 26 HN ASP 26 -13.787 -4.364 -6.024 202 HA ASP 26 HA ASP 26 -12.651 -2.417 -7.923 203 1HB ASP 26 HB2 ASP 26 -15.366 -2.098 -6.702 204 2HB ASP 26 HB1 ASP 26 -14.839 -1.769 -8.350 205 H ALA 27 HN ALA 27 -11.553 -0.709 -7.204 206 HA ALA 27 HA ALA 27 -11.417 0.095 -4.472 207 1HB ALA 27 HB2 ALA 27 -10.025 0.715 -6.754 208 2HB ALA 27 HB1 ALA 27 -10.891 2.216 -6.445 209 3HB ALA 27 HB3 ALA 27 -9.830 1.542 -5.212 210 H SER 28 HN SER 28 -13.821 0.609 -6.800 211 HA SER 28 HA SER 28 -14.837 3.160 -6.265 212 1HB SER 28 HB2 SER 28 -16.178 0.545 -6.934 213 2HB SER 28 HB1 SER 28 -17.144 2.004 -6.642 214 HG SER 28 HG1 SER 28 -16.602 2.361 -8.671 215 H ALA 29 HN ALA 29 -15.076 0.245 -4.322 216 HA ALA 29 HA ALA 29 -16.845 1.562 -2.368 217 1HB ALA 29 HB3 ALA 29 -16.583 -1.035 -3.101 218 2HB ALA 29 HB2 ALA 29 -15.544 -1.011 -1.679 219 3HB ALA 29 HB1 ALA 29 -17.234 -0.534 -1.543 220 H ILE 30 HN ILE 30 -13.497 1.140 -2.916 221 HA ILE 30 HA ILE 30 -12.818 1.691 -0.080 222 HB ILE 30 HB ILE 30 -10.992 1.215 -2.454 223 1HG1 ILE 30 HG12 ILE 30 -12.354 -0.772 -2.061 224 2HG1 ILE 30 HG11 ILE 30 -10.734 -1.084 -1.461 225 1HG2 ILE 30 HG22 ILE 30 -10.554 1.832 0.412 226 2HG2 ILE 30 HG21 ILE 30 -9.591 0.501 -0.215 227 3HG2 ILE 30 HG23 ILE 30 -9.493 2.088 -0.966 228 1HD1 ILE 30 HD3 ILE 30 -11.727 -0.180 0.825 229 2HD1 ILE 30 HD2 ILE 30 -13.266 -0.607 0.087 230 3HD1 ILE 30 HD1 ILE 30 -12.032 -1.837 0.326 231 H LYS 31 HN LYS 31 -13.587 3.838 0.035 232 HA LYS 31 HA LYS 31 -12.832 5.904 -1.804 233 1HB LYS 31 HB2 LYS 31 -14.192 5.708 0.767 234 2HB LYS 31 HB1 LYS 31 -13.194 7.153 0.658 235 1HG LYS 31 HG2 LYS 31 -14.286 7.824 -1.406 236 2HG LYS 31 HG1 LYS 31 -15.168 6.303 -1.484 237 1HD LYS 31 HD2 LYS 31 -16.221 6.898 0.740 238 2HD LYS 31 HD1 LYS 31 -15.475 8.487 0.600 239 1HE LYS 31 HE2 LYS 31 -17.854 7.442 -0.730 240 2HE LYS 31 HE1 LYS 31 -17.302 9.107 -0.585 241 1HZ LYS 31 HZ1 LYS 31 -15.727 8.656 -2.400 242 2HZ LYS 31 HZ3 LYS 31 -16.402 7.109 -2.582 243 3HZ LYS 31 HZ2 LYS 31 -17.349 8.488 -2.874 244 H GLY 32 HN GLY 32 -10.798 6.514 -2.190 245 1HA GLY 32 HA2 GLY 32 -8.620 5.996 -0.370 246 2HA GLY 32 HA1 GLY 32 -8.521 6.981 -1.828 247 H THR 33 HN THR 33 -7.343 7.519 0.768 248 HA THR 33 HA THR 33 -8.608 10.178 1.257 249 HB THR 33 HB THR 33 -7.998 9.756 3.766 250 HG1 THR 33 HG1 THR 33 -6.843 7.916 3.625 251 1HG2 THR 33 HG21 THR 33 -10.290 8.824 2.191 252 2HG2 THR 33 HG23 THR 33 -10.004 7.800 3.594 253 3HG2 THR 33 HG22 THR 33 -10.278 9.527 3.805 254 H GLY 34 HN GLY 34 -5.947 8.570 2.923 255 1HA GLY 34 HA2 GLY 34 -3.742 9.324 3.265 256 2HA GLY 34 HA1 GLY 34 -3.744 9.519 1.514 257 H VAL 35 HN VAL 35 -2.207 11.291 2.405 258 HA VAL 35 HA VAL 35 -3.532 13.676 3.464 259 HB VAL 35 HB VAL 35 -0.771 13.604 2.258 260 1HG1 VAL 35 HG13 VAL 35 -1.760 15.771 3.019 261 2HG1 VAL 35 HG12 VAL 35 -1.973 15.081 4.626 262 3HG1 VAL 35 HG11 VAL 35 -0.354 15.310 3.973 263 1HG2 VAL 35 HG21 VAL 35 -1.821 12.195 4.652 264 2HG2 VAL 35 HG23 VAL 35 -0.389 11.851 3.688 265 3HG2 VAL 35 HG22 VAL 35 -0.346 13.121 4.906 266 H GLY 36 HN GLY 36 -5.106 13.618 1.585 267 1HA GLY 36 HA2 GLY 36 -5.159 15.716 -0.041 268 2HA GLY 36 HA1 GLY 36 -3.969 14.754 -0.914 269 H GLY 37 HN GLY 37 -4.796 12.321 -1.065 270 1HA GLY 37 HA2 GLY 37 -7.415 11.506 -1.183 271 2HA GLY 37 HA1 GLY 37 -7.257 12.483 -2.641 272 NH1 ARG 38 NH2 ARG 38 -0.420 9.207 -0.393 273 NH2 ARG 38 NH1 ARG 38 -1.041 10.924 0.980 274 H ARG 38 HN ARG 38 -4.678 10.550 -1.249 275 HA ARG 38 HA ARG 38 -4.616 8.955 -3.765 276 1HB ARG 38 HB2 ARG 38 -2.494 9.045 -1.617 277 2HB ARG 38 HB1 ARG 38 -2.318 8.519 -3.287 278 1HG ARG 38 HG2 ARG 38 -1.574 10.649 -3.641 279 2HG ARG 38 HG1 ARG 38 -3.286 11.060 -3.637 280 1HD ARG 38 HD2 ARG 38 -2.346 12.551 -2.049 281 2HD ARG 38 HD1 ARG 38 -3.015 11.259 -1.055 282 HE ARG 38 HE ARG 38 -0.120 11.634 -1.652 283 1HH1 ARG 38 HH21 ARG 38 -0.236 8.874 -1.317 284 2HH1 ARG 38 HH22 ARG 38 -0.320 8.592 0.389 285 1HH2 ARG 38 HH11 ARG 38 -1.321 11.878 1.086 286 2HH2 ARG 38 HH12 ARG 38 -0.951 10.337 1.786 287 H LEU 39 HN LEU 39 -4.806 6.754 -3.759 288 HA LEU 39 HA LEU 39 -6.161 5.511 -1.557 289 1HB LEU 39 HB2 LEU 39 -6.546 4.645 -3.765 290 2HB LEU 39 HB1 LEU 39 -4.827 4.388 -4.031 291 HG LEU 39 HG LEU 39 -4.764 2.588 -2.410 292 1HD1 LEU 39 HD11 LEU 39 -7.520 3.612 -1.707 293 2HD1 LEU 39 HD13 LEU 39 -7.038 1.969 -1.306 294 3HD1 LEU 39 HD12 LEU 39 -6.153 3.334 -0.634 295 1HD2 LEU 39 HD21 LEU 39 -5.670 2.012 -4.646 296 2HD2 LEU 39 HD23 LEU 39 -6.397 1.017 -3.387 297 3HD2 LEU 39 HD22 LEU 39 -7.297 2.366 -4.073 298 H THR 40 HN THR 40 -5.130 5.294 0.348 299 HA THR 40 HA THR 40 -2.272 4.724 0.505 300 HB THR 40 HB THR 40 -2.520 5.080 2.834 301 HG1 THR 40 HG1 THR 40 -5.186 4.165 2.409 302 1HG2 THR 40 HG23 THR 40 -3.637 7.003 1.489 303 2HG2 THR 40 HG22 THR 40 -5.166 6.236 1.906 304 3HG2 THR 40 HG21 THR 40 -4.112 6.847 3.177 305 NH1 ARG 41 NH2 ARG 41 -0.637 -4.729 1.295 306 NH2 ARG 41 NH1 ARG 41 0.438 -4.246 3.253 307 H ARG 41 HN ARG 41 -1.686 2.873 2.160 308 HA ARG 41 HA ARG 41 -2.762 0.395 0.955 309 1HB ARG 41 HB2 ARG 41 -0.268 0.872 1.268 310 2HB ARG 41 HB1 ARG 41 -0.538 0.611 2.987 311 1HG ARG 41 HG2 ARG 41 -1.492 -1.636 2.465 312 2HG ARG 41 HG1 ARG 41 -1.124 -1.374 0.764 313 1HD ARG 41 HD2 ARG 41 1.305 -0.942 1.541 314 2HD ARG 41 HD1 ARG 41 0.811 -1.660 3.072 315 HE ARG 41 HE ARG 41 1.307 -3.110 0.619 316 1HH1 ARG 41 HH21 ARG 41 -0.809 -4.508 0.336 317 2HH1 ARG 41 HH22 ARG 41 -1.094 -5.513 1.717 318 1HH2 ARG 41 HH11 ARG 41 1.072 -3.663 3.761 319 2HH2 ARG 41 HH12 ARG 41 -0.001 -5.021 3.708 320 H GLU 42 HN GLU 42 -3.039 2.244 3.822 321 HA GLU 42 HA GLU 42 -3.822 0.050 5.571 322 1HB GLU 42 HB2 GLU 42 -4.261 3.034 5.847 323 2HB GLU 42 HB1 GLU 42 -4.497 1.847 7.125 324 1HG GLU 42 HG2 GLU 42 -2.277 1.788 7.575 325 2HG GLU 42 HG1 GLU 42 -1.881 1.541 5.876 326 H ASP 43 HN ASP 43 -5.383 1.945 3.182 327 HA ASP 43 HA ASP 43 -8.083 1.713 4.212 328 1HB ASP 43 HB2 ASP 43 -6.953 2.345 1.482 329 2HB ASP 43 HB1 ASP 43 -8.686 2.271 1.789 330 H VAL 44 HN VAL 44 -6.561 0.161 1.386 331 HA VAL 44 HA VAL 44 -8.572 -1.786 0.971 332 HB VAL 44 HB VAL 44 -5.643 -2.322 0.482 333 1HG1 VAL 44 HG11 VAL 44 -7.753 -3.885 -0.033 334 2HG1 VAL 44 HG13 VAL 44 -7.874 -2.843 -1.446 335 3HG1 VAL 44 HG12 VAL 44 -6.406 -3.772 -1.161 336 1HG2 VAL 44 HG21 VAL 44 -7.513 -0.380 -0.886 337 2HG2 VAL 44 HG23 VAL 44 -5.866 -0.099 -0.328 338 3HG2 VAL 44 HG22 VAL 44 -6.158 -1.102 -1.746 339 H GLU 45 HN GLU 45 -5.982 -1.664 3.289 340 HA GLU 45 HA GLU 45 -5.974 -4.460 3.990 341 1HB GLU 45 HB2 GLU 45 -5.029 -1.946 5.338 342 2HB GLU 45 HB1 GLU 45 -5.000 -3.479 6.200 343 1HG GLU 45 HG2 GLU 45 -3.895 -3.470 3.427 344 2HG GLU 45 HG1 GLU 45 -2.939 -2.667 4.669 345 H LYS 46 HN LYS 46 -7.556 -1.631 5.449 346 HA LYS 46 HA LYS 46 -8.985 -3.254 7.400 347 1HB LYS 46 HB2 LYS 46 -8.342 -0.643 7.338 348 2HB LYS 46 HB1 LYS 46 -9.976 -0.537 6.691 349 1HG LYS 46 HG2 LYS 46 -10.624 -2.088 8.685 350 2HG LYS 46 HG1 LYS 46 -9.077 -1.601 9.369 351 1HD LYS 46 HD2 LYS 46 -9.758 0.797 9.075 352 2HD LYS 46 HD1 LYS 46 -11.338 0.245 8.529 353 1HE LYS 46 HE2 LYS 46 -10.140 -0.543 11.200 354 2HE LYS 46 HE1 LYS 46 -11.212 0.837 10.998 355 1HZ LYS 46 HZ3 LYS 46 -12.394 -1.357 9.747 356 2HZ LYS 46 HZ2 LYS 46 -11.886 -1.862 11.287 357 3HZ LYS 46 HZ1 LYS 46 -12.921 -0.526 11.131 358 H HIS 47 HN HIS 47 -9.399 -4.273 4.842 359 HA HIS 47 HA HIS 47 -12.336 -4.065 4.679 360 1HB HIS 47 HB2 HIS 47 -11.391 -2.301 3.145 361 2HB HIS 47 HB1 HIS 47 -10.629 -3.595 2.224 362 HD1 HIS 47 HD1 HIS 47 -13.903 -2.148 2.884 363 HD2 HIS 47 HD2 HIS 47 -12.399 -5.264 0.765 364 HE1 HIS 47 HE1 HIS 47 -15.720 -2.857 1.442 365 H LEU 48 HN LEU 48 -9.354 -5.491 3.441 366 HA LEU 48 HA LEU 48 -10.471 -7.726 2.099 367 1HB LEU 48 HB2 LEU 48 -7.849 -7.371 3.559 368 2HB LEU 48 HB1 LEU 48 -8.243 -8.831 2.659 369 HG LEU 48 HG LEU 48 -8.660 -6.218 1.271 370 1HD1 LEU 48 HD13 LEU 48 -5.993 -7.376 2.067 371 2HD1 LEU 48 HD12 LEU 48 -6.156 -6.507 0.544 372 3HD1 LEU 48 HD11 LEU 48 -6.507 -5.692 2.065 373 1HD2 LEU 48 HD21 LEU 48 -9.189 -8.433 0.242 374 2HD2 LEU 48 HD23 LEU 48 -7.948 -7.564 -0.654 375 3HD2 LEU 48 HD22 LEU 48 -7.497 -8.889 0.413 376 H ALA 49 HN ALA 49 -10.843 -9.870 2.771 377 HA ALA 49 HA ALA 49 -11.636 -10.085 5.623 378 1HB ALA 49 HB1 ALA 49 -12.187 -11.920 3.274 379 2HB ALA 49 HB3 ALA 49 -12.853 -12.110 4.892 380 3HB ALA 49 HB2 ALA 49 -13.298 -10.714 3.915 381 H LYS 50 HN LYS 50 -11.294 -13.135 4.517 382 HA LYS 50 HA LYS 50 -8.804 -13.519 6.057 383 1HB LYS 50 HB2 LYS 50 -10.991 -15.282 5.041 384 2HB LYS 50 HB1 LYS 50 -9.418 -16.009 5.340 385 1HG LYS 50 HG2 LYS 50 -10.575 -14.197 7.435 386 2HG LYS 50 HG1 LYS 50 -11.227 -15.824 7.288 387 1HD LYS 50 HD2 LYS 50 -8.915 -16.744 7.486 388 2HD LYS 50 HD1 LYS 50 -8.303 -15.108 7.706 389 1HE LYS 50 HE2 LYS 50 -8.625 -15.548 9.926 390 2HE LYS 50 HE1 LYS 50 -10.304 -15.162 9.568 391 1HZ LYS 50 HZ2 LYS 50 -9.324 -17.903 9.165 392 2HZ LYS 50 HZ1 LYS 50 -9.715 -17.373 10.730 393 3HZ LYS 50 HZ3 LYS 50 -10.897 -17.360 9.509 394 H ALA 51 HN ALA 51 -6.918 -14.413 5.212 395 HA ALA 51 HA ALA 51 -6.785 -15.071 2.345 396 1HB ALA 51 HB1 ALA 51 -6.536 -12.614 2.362 397 2HB ALA 51 HB3 ALA 51 -5.195 -12.761 3.492 398 3HB ALA 51 HB2 ALA 51 -5.044 -13.399 1.858 Raw file had 398 H/Q atoms Start of MODEL 52 1 OH TYR 1 OH TYR 1 28.735 -4.279 -7.129 2 1H TYR 1 HT2 TYR 1 26.128 0.861 -7.009 3 2H TYR 1 HT1 TYR 1 26.827 -0.087 -8.232 4 3H TYR 1 HT3 TYR 1 26.685 1.593 -8.437 5 HA TYR 1 HA TYR 1 24.971 0.704 -9.720 6 1HB TYR 1 HB2 TYR 1 23.679 -0.830 -7.548 7 2HB TYR 1 HB1 TYR 1 23.855 -1.231 -9.255 8 HD1 TYR 1 HD1 TYR 1 25.550 -1.278 -5.970 9 HD2 TYR 1 HD2 TYR 1 25.784 -2.468 -10.047 10 HE1 TYR 1 HE1 TYR 1 27.432 -2.754 -5.432 11 HE2 TYR 1 HE2 TYR 1 27.666 -3.945 -9.508 12 HH TYR 1 HH TYR 1 29.187 -4.494 -7.949 13 H ALA 2 HN ALA 2 25.258 2.129 -6.721 14 HA ALA 2 HA ALA 2 22.450 3.140 -6.733 15 1HB ALA 2 HB3 ALA 2 24.473 2.649 -4.653 16 2HB ALA 2 HB2 ALA 2 23.609 4.173 -4.473 17 3HB ALA 2 HB1 ALA 2 22.717 2.656 -4.530 18 H SER 3 HN SER 3 22.060 5.122 -7.494 19 HA SER 3 HA SER 3 24.102 7.237 -7.225 20 1HB SER 3 HB2 SER 3 23.044 6.328 -9.917 21 2HB SER 3 HB1 SER 3 24.004 7.795 -9.650 22 HG SER 3 HG1 SER 3 24.724 5.101 -9.397 23 H LEU 4 HN LEU 4 21.859 7.672 -9.708 24 HA LEU 4 HA LEU 4 20.611 9.940 -8.775 25 1HB LEU 4 HB2 LEU 4 20.244 8.987 -11.027 26 2HB LEU 4 HB1 LEU 4 19.247 7.719 -10.320 27 HG LEU 4 HG LEU 4 18.372 10.315 -9.375 28 1HD1 LEU 4 HD12 LEU 4 19.332 11.112 -11.522 29 2HD1 LEU 4 HD11 LEU 4 18.397 9.896 -12.385 30 3HD1 LEU 4 HD13 LEU 4 17.575 11.202 -11.540 31 1HD2 LEU 4 HD21 LEU 4 17.082 8.160 -9.423 32 2HD2 LEU 4 HD23 LEU 4 16.222 9.488 -10.196 33 3HD2 LEU 4 HD22 LEU 4 17.031 8.271 -11.179 34 H GLU 5 HN GLU 5 19.042 10.461 -7.365 35 HA GLU 5 HA GLU 5 18.459 9.062 -5.074 36 1HB GLU 5 HB2 GLU 5 16.468 10.769 -6.590 37 2HB GLU 5 HB1 GLU 5 16.390 10.378 -4.876 38 1HG GLU 5 HG2 GLU 5 18.732 11.806 -6.180 39 2HG GLU 5 HG1 GLU 5 17.418 12.633 -5.346 40 H GLU 6 HN GLU 6 18.213 6.849 -5.396 41 HA GLU 6 HA GLU 6 16.380 5.635 -7.210 42 1HB GLU 6 HB2 GLU 6 18.205 4.778 -5.224 43 2HB GLU 6 HB1 GLU 6 16.651 4.059 -4.819 44 1HG GLU 6 HG2 GLU 6 16.445 3.249 -7.175 45 2HG GLU 6 HG1 GLU 6 18.046 3.903 -7.514 46 H GLN 7 HN GLN 7 14.660 4.036 -6.020 47 HA GLN 7 HA GLN 7 12.508 5.777 -5.224 48 1HB GLN 7 HB2 GLN 7 11.485 3.434 -4.568 49 2HB GLN 7 HB1 GLN 7 11.721 3.859 -6.260 50 1HG GLN 7 HG2 GLN 7 13.583 2.471 -6.488 51 2HG GLN 7 HG1 GLN 7 13.982 2.554 -4.774 52 1HE2 GLN 7 HE22 GLN 7 10.867 0.077 -5.848 53 2HE2 GLN 7 HE21 GLN 7 11.093 1.533 -6.691 54 H ASN 8 HN ASN 8 12.964 2.949 -3.326 55 HA ASN 8 HA ASN 8 13.426 2.654 -1.027 56 1HB ASN 8 HB2 ASN 8 15.109 4.659 -1.647 57 2HB ASN 8 HB1 ASN 8 14.018 5.533 -0.575 58 1HD2 ASN 8 HD22 ASN 8 16.107 2.344 0.987 59 2HD2 ASN 8 HD21 ASN 8 15.688 2.331 -0.658 60 H ASN 9 HN ASN 9 11.568 2.297 0.007 61 HA ASN 9 HA ASN 9 9.988 4.641 0.910 62 1HB ASN 9 HB2 ASN 9 7.887 3.240 0.283 63 2HB ASN 9 HB1 ASN 9 8.718 4.111 -1.003 64 1HD2 ASN 9 HD22 ASN 9 8.297 0.200 -1.411 65 2HD2 ASN 9 HD21 ASN 9 7.332 1.195 -0.432 66 H ASP 10 HN ASP 10 8.924 4.308 2.852 67 HA ASP 10 HA ASP 10 9.747 1.859 4.312 68 1HB ASP 10 HB2 ASP 10 8.232 3.848 5.830 69 2HB ASP 10 HB1 ASP 10 9.833 3.185 6.144 70 H ALA 11 HN ALA 11 7.561 1.910 2.295 71 HA ALA 11 HA ALA 11 5.505 0.650 4.020 72 1HB ALA 11 HB2 ALA 11 4.867 3.063 3.637 73 2HB ALA 11 HB1 ALA 11 4.759 2.694 1.919 74 3HB ALA 11 HB3 ALA 11 3.682 1.896 3.060 75 H LEU 12 HN LEU 12 3.593 0.167 2.116 76 HA LEU 12 HA LEU 12 4.474 -2.133 0.808 77 1HB LEU 12 HB2 LEU 12 2.191 -0.268 0.433 78 2HB LEU 12 HB1 LEU 12 2.525 -1.378 -0.890 79 HG LEU 12 HG LEU 12 2.441 -2.398 1.947 80 1HD1 LEU 12 HD13 LEU 12 0.128 -1.681 0.146 81 2HD1 LEU 12 HD12 LEU 12 -0.016 -3.001 1.299 82 3HD1 LEU 12 HD11 LEU 12 0.315 -1.367 1.867 83 1HD2 LEU 12 HD23 LEU 12 3.105 -3.592 -0.403 84 2HD2 LEU 12 HD22 LEU 12 2.364 -4.462 0.937 85 3HD2 LEU 12 HD21 LEU 12 1.369 -3.886 -0.397 86 H SER 13 HN SER 13 4.339 -2.341 -1.721 87 HA SER 13 HA SER 13 6.418 -0.514 -2.774 88 1HB SER 13 HB2 SER 13 5.793 -2.634 -4.606 89 2HB SER 13 HB1 SER 13 7.259 -2.446 -3.624 90 HG SER 13 HG1 SER 13 4.760 -3.463 -2.728 91 HA PRO 14 HA PRO 14 3.921 1.642 -5.651 92 1HB PRO 14 HB2 PRO 14 5.217 0.762 -8.078 93 2HB PRO 14 HB1 PRO 14 5.343 2.327 -7.272 94 1HG PRO 14 HG2 PRO 14 7.318 0.210 -7.335 95 2HG PRO 14 HG1 PRO 14 7.446 1.776 -6.534 96 1HD PRO 14 HD1 PRO 14 7.119 -0.790 -5.294 97 2HD PRO 14 HD2 PRO 14 7.153 0.790 -4.496 98 H ALA 15 HN ALA 15 4.574 -1.730 -6.265 99 HA ALA 15 HA ALA 15 2.554 -2.205 -8.237 100 1HB ALA 15 HB2 ALA 15 4.435 -3.748 -6.802 101 2HB ALA 15 HB1 ALA 15 2.862 -4.464 -6.467 102 3HB ALA 15 HB3 ALA 15 3.411 -4.284 -8.131 103 H ILE 16 HN ILE 16 2.270 -1.185 -5.089 104 HA ILE 16 HA ILE 16 0.133 -2.572 -3.949 105 HB ILE 16 HB ILE 16 1.333 -0.633 -2.910 106 1HG1 ILE 16 HG12 ILE 16 -1.694 -0.369 -3.048 107 2HG1 ILE 16 HG11 ILE 16 -0.821 -1.462 -1.981 108 1HG2 ILE 16 HG23 ILE 16 1.034 0.735 -5.103 109 2HG2 ILE 16 HG22 ILE 16 -0.557 1.132 -4.464 110 3HG2 ILE 16 HG21 ILE 16 0.890 1.589 -3.571 111 1HD1 ILE 16 HD2 ILE 16 0.438 0.754 -1.251 112 2HD1 ILE 16 HD1 ILE 16 -1.011 1.533 -1.879 113 3HD1 ILE 16 HD3 ILE 16 -1.137 0.368 -0.566 114 NH1 ARG 17 NH2 ARG 17 -4.047 4.285 -6.908 115 NH2 ARG 17 NH1 ARG 17 -3.116 6.035 -8.046 116 H ARG 17 HN ARG 17 0.156 -0.592 -6.772 117 HA ARG 17 HA ARG 17 -2.686 -0.051 -6.871 118 1HB ARG 17 HB2 ARG 17 -0.518 -0.044 -8.979 119 2HB ARG 17 HB1 ARG 17 -2.186 0.388 -9.329 120 1HG ARG 17 HG2 ARG 17 -1.165 1.737 -6.938 121 2HG ARG 17 HG1 ARG 17 -0.226 2.122 -8.376 122 1HD ARG 17 HD2 ARG 17 -2.293 2.739 -9.577 123 2HD ARG 17 HD1 ARG 17 -3.251 2.321 -8.158 124 HE ARG 17 HE ARG 17 -1.151 4.384 -7.810 125 1HH1 ARG 17 HH21 ARG 17 -3.990 3.333 -6.606 126 2HH1 ARG 17 HH22 ARG 17 -4.838 4.842 -6.660 127 1HH2 ARG 17 HH11 ARG 17 -2.362 6.395 -8.596 128 2HH2 ARG 17 HH12 ARG 17 -3.893 6.621 -7.816 129 NH1 ARG 18 NH1 ARG 18 0.474 -6.688 -12.649 130 NH2 ARG 18 NH2 ARG 18 0.064 -5.313 -14.427 131 H ARG 18 HN ARG 18 -0.589 -2.528 -8.282 132 HA ARG 18 HA ARG 18 -2.718 -3.869 -9.708 133 1HB ARG 18 HB2 ARG 18 0.028 -4.787 -8.827 134 2HB ARG 18 HB1 ARG 18 -1.047 -5.761 -9.823 135 1HG ARG 18 HG2 ARG 18 -0.983 -4.195 -11.613 136 2HG ARG 18 HG1 ARG 18 -0.317 -2.928 -10.589 137 1HD ARG 18 HD2 ARG 18 1.821 -3.708 -10.812 138 2HD ARG 18 HD1 ARG 18 1.315 -5.393 -10.705 139 HE ARG 18 HE ARG 18 1.737 -3.922 -13.156 140 1HH1 ARG 18 HH11 ARG 18 0.877 -6.819 -11.744 141 2HH1 ARG 18 HH12 ARG 18 -0.005 -7.443 -13.098 142 1HH2 ARG 18 HH21 ARG 18 0.160 -4.413 -14.854 143 2HH2 ARG 18 HH22 ARG 18 -0.422 -6.044 -14.905 144 H LEU 19 HN LEU 19 -1.730 -3.786 -6.444 145 HA LEU 19 HA LEU 19 -2.469 -6.362 -5.526 146 1HB LEU 19 HB2 LEU 19 -1.349 -4.500 -4.204 147 2HB LEU 19 HB1 LEU 19 -2.946 -3.788 -4.015 148 HG LEU 19 HG LEU 19 -3.553 -6.281 -3.242 149 1HD1 LEU 19 HD12 LEU 19 -1.014 -6.803 -3.722 150 2HD1 LEU 19 HD11 LEU 19 -0.758 -6.047 -2.153 151 3HD1 LEU 19 HD13 LEU 19 -1.778 -7.476 -2.286 152 1HD2 LEU 19 HD23 LEU 19 -2.115 -4.243 -1.506 153 2HD2 LEU 19 HD22 LEU 19 -3.832 -4.227 -1.891 154 3HD2 LEU 19 HD21 LEU 19 -3.163 -5.527 -0.912 155 H LEU 20 HN LEU 20 -4.419 -3.540 -6.282 156 HA LEU 20 HA LEU 20 -6.878 -4.463 -5.140 157 1HB LEU 20 HB2 LEU 20 -6.104 -2.447 -7.201 158 2HB LEU 20 HB1 LEU 20 -7.792 -2.940 -7.131 159 HG LEU 20 HG LEU 20 -6.375 -2.239 -4.576 160 1HD1 LEU 20 HD13 LEU 20 -7.259 -0.359 -6.753 161 2HD1 LEU 20 HD12 LEU 20 -7.417 0.130 -5.069 162 3HD1 LEU 20 HD11 LEU 20 -5.832 -0.268 -5.724 163 1HD2 LEU 20 HD23 LEU 20 -8.850 -3.165 -5.047 164 2HD2 LEU 20 HD22 LEU 20 -8.529 -2.009 -3.756 165 3HD2 LEU 20 HD21 LEU 20 -9.168 -1.451 -5.300 166 H ALA 21 HN ALA 21 -5.300 -5.068 -8.209 167 HA ALA 21 HA ALA 21 -7.615 -6.474 -9.326 168 1HB ALA 21 HB3 ALA 21 -5.770 -5.209 -10.628 169 2HB ALA 21 HB2 ALA 21 -4.794 -6.652 -10.371 170 3HB ALA 21 HB1 ALA 21 -6.303 -6.759 -11.271 171 H GLU 22 HN GLU 22 -4.831 -7.246 -7.438 172 HA GLU 22 HA GLU 22 -4.768 -10.080 -8.047 173 1HB GLU 22 HB2 GLU 22 -2.930 -8.583 -6.970 174 2HB GLU 22 HB1 GLU 22 -3.785 -8.893 -5.464 175 1HG GLU 22 HG2 GLU 22 -2.393 -10.732 -5.428 176 2HG GLU 22 HG1 GLU 22 -3.679 -11.417 -6.420 177 H HIS 23 HN HIS 23 -6.678 -8.076 -6.007 178 HA HIS 23 HA HIS 23 -7.674 -10.425 -4.471 179 1HB HIS 23 HB2 HIS 23 -8.160 -7.458 -4.094 180 2HB HIS 23 HB1 HIS 23 -8.793 -8.728 -3.049 181 HD1 HIS 23 HD1 HIS 23 -6.517 -10.386 -2.481 182 HD2 HIS 23 HD2 HIS 23 -5.967 -6.386 -2.887 183 HE1 HIS 23 HE1 HIS 23 -4.432 -9.922 -1.328 184 H ASN 24 HN ASN 24 -8.390 -8.647 -7.209 185 HA ASN 24 HA ASN 24 -10.254 -8.762 -8.646 186 1HB ASN 24 HB2 ASN 24 -10.356 -11.128 -7.326 187 2HB ASN 24 HB1 ASN 24 -11.874 -10.412 -6.791 188 1HD2 ASN 24 HD22 ASN 24 -11.576 -11.850 -10.534 189 2HD2 ASN 24 HD21 ASN 24 -10.369 -12.081 -9.364 190 H LEU 25 HN LEU 25 -9.962 -6.693 -6.748 191 HA LEU 25 HA LEU 25 -12.826 -5.948 -6.387 192 1HB LEU 25 HB2 LEU 25 -10.674 -6.018 -4.301 193 2HB LEU 25 HB1 LEU 25 -11.935 -4.795 -4.195 194 HG LEU 25 HG LEU 25 -12.780 -7.617 -4.719 195 1HD1 LEU 25 HD12 LEU 25 -11.652 -6.559 -2.123 196 2HD1 LEU 25 HD11 LEU 25 -12.854 -7.847 -2.137 197 3HD1 LEU 25 HD13 LEU 25 -11.297 -8.086 -2.925 198 1HD2 LEU 25 HD22 LEU 25 -14.372 -5.683 -4.624 199 2HD2 LEU 25 HD21 LEU 25 -14.706 -6.893 -3.389 200 3HD2 LEU 25 HD23 LEU 25 -13.878 -5.399 -2.958 201 H ASP 26 HN ASP 26 -13.261 -3.776 -6.675 202 HA ASP 26 HA ASP 26 -11.061 -2.217 -7.907 203 1HB ASP 26 HB2 ASP 26 -13.576 -2.564 -8.769 204 2HB ASP 26 HB1 ASP 26 -13.835 -1.141 -7.763 205 H ALA 27 HN ALA 27 -10.454 -0.174 -7.179 206 HA ALA 27 HA ALA 27 -10.584 0.262 -4.345 207 1HB ALA 27 HB1 ALA 27 -9.031 1.230 -6.399 208 2HB ALA 27 HB3 ALA 27 -10.006 2.636 -5.981 209 3HB ALA 27 HB2 ALA 27 -9.017 1.852 -4.751 210 H SER 28 HN SER 28 -12.732 1.020 -6.882 211 HA SER 28 HA SER 28 -13.962 3.401 -6.099 212 1HB SER 28 HB2 SER 28 -14.773 1.016 -7.597 213 2HB SER 28 HB1 SER 28 -16.130 1.811 -6.776 214 HG SER 28 HG1 SER 28 -14.352 2.809 -8.692 215 H ALA 29 HN ALA 29 -14.177 0.238 -4.621 216 HA ALA 29 HA ALA 29 -16.268 1.121 -2.743 217 1HB ALA 29 HB2 ALA 29 -15.020 -1.428 -3.517 218 2HB ALA 29 HB1 ALA 29 -15.366 -1.295 -1.795 219 3HB ALA 29 HB3 ALA 29 -16.662 -1.104 -2.970 220 H ILE 30 HN ILE 30 -12.814 0.690 -2.845 221 HA ILE 30 HA ILE 30 -12.520 1.001 0.062 222 HB ILE 30 HB ILE 30 -10.339 1.115 -2.026 223 1HG1 ILE 30 HG12 ILE 30 -11.496 -0.915 -2.513 224 2HG1 ILE 30 HG11 ILE 30 -10.131 -1.394 -1.518 225 1HG2 ILE 30 HG23 ILE 30 -10.363 1.324 0.817 226 2HG2 ILE 30 HG22 ILE 30 -9.652 -0.236 0.427 227 3HG2 ILE 30 HG21 ILE 30 -8.964 1.234 -0.243 228 1HD1 ILE 30 HD1 ILE 30 -11.764 -1.172 0.489 229 2HD1 ILE 30 HD3 ILE 30 -13.040 -1.142 -0.720 230 3HD1 ILE 30 HD2 ILE 30 -11.992 -2.548 -0.583 231 H LYS 31 HN LYS 31 -12.863 2.972 0.887 232 HA LYS 31 HA LYS 31 -12.507 5.398 -0.679 233 1HB LYS 31 HB2 LYS 31 -13.303 4.758 2.135 234 2HB LYS 31 HB1 LYS 31 -12.818 6.405 1.747 235 1HG LYS 31 HG2 LYS 31 -14.497 6.508 -0.041 236 2HG LYS 31 HG1 LYS 31 -14.948 4.833 0.258 237 1HD LYS 31 HD2 LYS 31 -15.459 5.550 2.667 238 2HD LYS 31 HD1 LYS 31 -15.322 7.210 2.097 239 1HE LYS 31 HE2 LYS 31 -16.958 6.041 0.189 240 2HE LYS 31 HE1 LYS 31 -17.485 5.267 1.678 241 1HZ LYS 31 HZ2 LYS 31 -17.220 7.874 2.375 242 2HZ LYS 31 HZ1 LYS 31 -17.846 7.964 0.799 243 3HZ LYS 31 HZ3 LYS 31 -18.678 7.091 1.995 244 H GLY 32 HN GLY 32 -11.081 7.169 -0.017 245 1HA GLY 32 HA2 GLY 32 -8.417 6.107 0.756 246 2HA GLY 32 HA1 GLY 32 -8.709 7.648 -0.044 247 H THR 33 HN THR 33 -8.359 6.034 2.959 248 HA THR 33 HA THR 33 -9.303 8.375 4.509 249 HB THR 33 HB THR 33 -9.011 6.939 6.477 250 HG1 THR 33 HG1 THR 33 -7.930 4.935 6.101 251 1HG2 THR 33 HG22 THR 33 -10.814 6.301 4.567 252 2HG2 THR 33 HG21 THR 33 -9.791 4.873 4.453 253 3HG2 THR 33 HG23 THR 33 -10.572 5.276 5.978 254 H GLY 34 HN GLY 34 -6.718 8.016 2.780 255 1HA GLY 34 HA2 GLY 34 -4.529 8.314 4.639 256 2HA GLY 34 HA1 GLY 34 -4.472 8.703 2.922 257 H VAL 35 HN VAL 35 -3.107 10.413 4.314 258 HA VAL 35 HA VAL 35 -4.438 12.541 5.636 259 HB VAL 35 HB VAL 35 -1.903 12.539 3.982 260 1HG1 VAL 35 HG11 VAL 35 -3.187 14.662 5.717 261 2HG1 VAL 35 HG13 VAL 35 -1.457 14.651 5.389 262 3HG1 VAL 35 HG12 VAL 35 -2.603 14.821 4.063 263 1HG2 VAL 35 HG22 VAL 35 -2.452 12.421 6.969 264 2HG2 VAL 35 HG21 VAL 35 -1.841 11.101 5.976 265 3HG2 VAL 35 HG23 VAL 35 -0.850 12.532 6.245 266 H GLY 36 HN GLY 36 -5.712 14.144 4.928 267 1HA GLY 36 HA2 GLY 36 -6.609 15.747 3.424 268 2HA GLY 36 HA1 GLY 36 -5.497 15.162 2.190 269 H GLY 37 HN GLY 37 -6.536 12.360 2.970 270 1HA GLY 37 HA2 GLY 37 -8.581 11.110 2.572 271 2HA GLY 37 HA1 GLY 37 -9.222 12.497 1.697 272 NH1 ARG 38 NH1 ARG 38 -0.361 10.579 1.749 273 NH2 ARG 38 NH2 ARG 38 -0.215 12.451 0.448 274 H ARG 38 HN ARG 38 -6.464 10.247 1.515 275 HA ARG 38 HA ARG 38 -7.082 9.856 -1.371 276 1HB ARG 38 HB2 ARG 38 -4.658 10.050 -1.917 277 2HB ARG 38 HB1 ARG 38 -5.339 11.562 -1.327 278 1HG ARG 38 HG2 ARG 38 -4.526 10.921 0.986 279 2HG ARG 38 HG1 ARG 38 -3.677 9.572 0.242 280 1HD ARG 38 HD2 ARG 38 -2.997 11.796 -1.335 281 2HD ARG 38 HD1 ARG 38 -2.922 12.380 0.326 282 HE ARG 38 HE ARG 38 -1.438 9.943 -0.584 283 1HH1 ARG 38 HH11 ARG 38 -0.770 9.681 1.916 284 2HH1 ARG 38 HH12 ARG 38 0.323 10.941 2.383 285 1HH2 ARG 38 HH21 ARG 38 -0.513 12.956 -0.361 286 2HH2 ARG 38 HH22 ARG 38 0.471 12.845 1.060 287 H LEU 39 HN LEU 39 -6.258 7.886 -2.240 288 HA LEU 39 HA LEU 39 -6.386 5.666 -0.455 289 1HB LEU 39 HB2 LEU 39 -6.919 5.439 -2.832 290 2HB LEU 39 HB1 LEU 39 -5.269 5.856 -3.269 291 HG LEU 39 HG LEU 39 -4.429 3.819 -2.168 292 1HD1 LEU 39 HD11 LEU 39 -7.299 3.652 -1.282 293 2HD1 LEU 39 HD13 LEU 39 -6.382 2.165 -1.501 294 3HD1 LEU 39 HD12 LEU 39 -5.833 3.376 -0.347 295 1HD2 LEU 39 HD23 LEU 39 -5.525 3.858 -4.553 296 2HD2 LEU 39 HD22 LEU 39 -5.148 2.306 -3.812 297 3HD2 LEU 39 HD21 LEU 39 -6.800 2.914 -3.789 298 H THR 40 HN THR 40 -4.850 4.537 0.626 299 HA THR 40 HA THR 40 -1.988 5.058 0.057 300 HB THR 40 HB THR 40 -1.629 5.416 2.597 301 HG1 THR 40 HG1 THR 40 -4.382 6.060 2.385 302 1HG2 THR 40 HG22 THR 40 -1.676 7.340 0.922 303 2HG2 THR 40 HG21 THR 40 -3.404 7.473 1.234 304 3HG2 THR 40 HG23 THR 40 -2.249 7.774 2.529 305 NH1 ARG 41 NH2 ARG 41 0.752 -0.219 7.820 306 NH2 ARG 41 NH1 ARG 41 2.752 0.756 7.298 307 H ARG 41 HN ARG 41 -2.401 3.864 3.127 308 HA ARG 41 HA ARG 41 -2.240 1.026 2.165 309 1HB ARG 41 HB2 ARG 41 -0.081 1.765 3.013 310 2HB ARG 41 HB1 ARG 41 -0.827 2.362 4.490 311 1HG ARG 41 HG2 ARG 41 -1.414 0.140 5.195 312 2HG ARG 41 HG1 ARG 41 -1.019 -0.535 3.619 313 1HD ARG 41 HD2 ARG 41 0.823 -1.009 5.148 314 2HD ARG 41 HD1 ARG 41 1.368 0.194 3.980 315 HE ARG 41 HE ARG 41 0.805 1.906 5.815 316 1HH1 ARG 41 HH21 ARG 41 -0.201 -0.401 7.577 317 2HH1 ARG 41 HH22 ARG 41 1.129 -0.579 8.674 318 1HH2 ARG 41 HH11 ARG 41 3.299 1.302 6.665 319 2HH2 ARG 41 HH12 ARG 41 3.162 0.412 8.143 320 H GLU 42 HN GLU 42 -3.285 3.180 4.766 321 HA GLU 42 HA GLU 42 -4.678 1.066 6.211 322 1HB GLU 42 HB2 GLU 42 -4.837 4.083 6.431 323 2HB GLU 42 HB1 GLU 42 -5.608 2.958 7.545 324 1HG GLU 42 HG2 GLU 42 -2.865 2.172 7.222 325 2HG GLU 42 HG1 GLU 42 -2.910 3.893 7.597 326 H ASP 43 HN ASP 43 -5.439 1.124 3.499 327 HA ASP 43 HA ASP 43 -8.328 1.869 3.765 328 1HB ASP 43 HB2 ASP 43 -7.037 1.944 1.076 329 2HB ASP 43 HB1 ASP 43 -8.369 2.911 1.705 330 H VAL 44 HN VAL 44 -5.995 -0.057 1.903 331 HA VAL 44 HA VAL 44 -8.016 -1.907 0.949 332 HB VAL 44 HB VAL 44 -5.040 -2.414 1.109 333 1HG1 VAL 44 HG12 VAL 44 -7.176 -3.963 0.206 334 2HG1 VAL 44 HG11 VAL 44 -6.546 -3.230 -1.266 335 3HG1 VAL 44 HG13 VAL 44 -5.487 -4.187 -0.235 336 1HG2 VAL 44 HG22 VAL 44 -6.656 -0.754 -0.845 337 2HG2 VAL 44 HG21 VAL 44 -5.243 -0.254 0.079 338 3HG2 VAL 44 HG23 VAL 44 -5.068 -1.405 -1.241 339 H GLU 45 HN GLU 45 -5.479 -2.098 3.434 340 HA GLU 45 HA GLU 45 -5.959 -4.719 4.312 341 1HB GLU 45 HB2 GLU 45 -4.828 -4.065 6.321 342 2HB GLU 45 HB1 GLU 45 -4.082 -3.192 5.001 343 1HG GLU 45 HG2 GLU 45 -5.733 -1.294 5.541 344 2HG GLU 45 HG1 GLU 45 -6.060 -2.154 7.044 345 H LYS 46 HN LYS 46 -7.526 -1.691 5.265 346 HA LYS 46 HA LYS 46 -9.152 -2.759 7.348 347 1HB LYS 46 HB2 LYS 46 -8.763 -0.285 6.569 348 2HB LYS 46 HB1 LYS 46 -10.150 -0.587 5.528 349 1HG LYS 46 HG2 LYS 46 -11.253 -1.527 7.721 350 2HG LYS 46 HG1 LYS 46 -10.009 -0.587 8.537 351 1HD LYS 46 HD2 LYS 46 -11.691 1.013 8.366 352 2HD LYS 46 HD1 LYS 46 -10.816 1.318 6.869 353 1HE LYS 46 HE2 LYS 46 -12.957 1.108 6.014 354 2HE LYS 46 HE1 LYS 46 -12.458 -0.578 5.948 355 1HZ LYS 46 HZ3 LYS 46 -13.399 -0.426 8.432 356 2HZ LYS 46 HZ2 LYS 46 -14.396 0.715 7.665 357 3HZ LYS 46 HZ1 LYS 46 -14.340 -0.882 7.093 358 H HIS 47 HN HIS 47 -9.142 -3.438 4.083 359 HA HIS 47 HA HIS 47 -12.030 -4.132 3.993 360 1HB HIS 47 HB2 HIS 47 -10.580 -2.946 2.101 361 2HB HIS 47 HB1 HIS 47 -10.192 -4.614 1.687 362 HD1 HIS 47 HD1 HIS 47 -13.301 -2.694 2.398 363 HD2 HIS 47 HD2 HIS 47 -12.044 -5.750 0.044 364 HE1 HIS 47 HE1 HIS 47 -15.232 -3.277 1.049 365 H LEU 48 HN LEU 48 -8.821 -5.580 3.695 366 HA LEU 48 HA LEU 48 -9.869 -8.276 3.328 367 1HB LEU 48 HB2 LEU 48 -7.078 -7.644 4.264 368 2HB LEU 48 HB1 LEU 48 -7.619 -8.968 3.241 369 HG LEU 48 HG LEU 48 -7.518 -6.027 2.491 370 1HD1 LEU 48 HD11 LEU 48 -5.437 -7.675 2.489 371 2HD1 LEU 48 HD13 LEU 48 -6.183 -8.275 1.012 372 3HD1 LEU 48 HD12 LEU 48 -5.704 -6.585 1.132 373 1HD2 LEU 48 HD21 LEU 48 -8.774 -8.434 1.176 374 2HD2 LEU 48 HD23 LEU 48 -9.446 -6.820 1.387 375 3HD2 LEU 48 HD22 LEU 48 -8.178 -7.098 0.197 376 H ALA 49 HN ALA 49 -10.776 -6.774 5.691 377 HA ALA 49 HA ALA 49 -9.482 -7.859 8.036 378 1HB ALA 49 HB3 ALA 49 -10.933 -5.798 7.993 379 2HB ALA 49 HB2 ALA 49 -12.329 -6.857 7.807 380 3HB ALA 49 HB1 ALA 49 -11.348 -6.941 9.266 381 H LYS 50 HN LYS 50 -11.284 -8.986 9.626 382 HA LYS 50 HA LYS 50 -11.748 -11.596 8.322 383 1HB LYS 50 HB2 LYS 50 -12.046 -10.711 11.203 384 2HB LYS 50 HB1 LYS 50 -12.261 -12.362 10.634 385 1HG LYS 50 HG2 LYS 50 -9.977 -12.576 10.036 386 2HG LYS 50 HG1 LYS 50 -9.721 -10.836 10.050 387 1HD LYS 50 HD2 LYS 50 -10.079 -10.807 12.503 388 2HD LYS 50 HD1 LYS 50 -10.321 -12.550 12.485 389 1HE LYS 50 HE2 LYS 50 -8.020 -12.777 11.464 390 2HE LYS 50 HE1 LYS 50 -7.793 -11.053 11.728 391 1HZ LYS 50 HZ2 LYS 50 -8.727 -12.261 14.095 392 2HZ LYS 50 HZ1 LYS 50 -7.371 -13.111 13.529 393 3HZ LYS 50 HZ3 LYS 50 -7.266 -11.441 13.819 394 H ALA 51 HN ALA 51 -13.672 -9.576 10.539 395 HA ALA 51 HA ALA 51 -16.159 -10.782 9.643 396 1HB ALA 51 HB2 ALA 51 -15.337 -8.723 11.607 397 2HB ALA 51 HB1 ALA 51 -16.963 -8.547 10.954 398 3HB ALA 51 HB3 ALA 51 -16.500 -10.034 11.775 Raw file had 398 H/Q atoms Start of MODEL 53 1 OH TYR 1 OH TYR 1 28.067 -3.439 -3.070 2 1H TYR 1 HT1 TYR 1 27.157 2.819 -8.511 3 2H TYR 1 HT3 TYR 1 27.761 1.349 -9.111 4 3H TYR 1 HT2 TYR 1 26.092 1.662 -9.151 5 HA TYR 1 HA TYR 1 26.368 0.216 -7.358 6 1HB TYR 1 HB2 TYR 1 28.950 0.887 -7.329 7 2HB TYR 1 HB1 TYR 1 28.411 1.932 -6.016 8 HD1 TYR 1 HD2 TYR 1 27.989 -1.599 -7.206 9 HD2 TYR 1 HD1 TYR 1 28.311 1.011 -3.862 10 HE1 TYR 1 HE2 TYR 1 27.938 -3.529 -5.694 11 HE2 TYR 1 HE1 TYR 1 28.259 -0.918 -2.351 12 HH TYR 1 HH TYR 1 27.699 -3.150 -2.232 13 H ALA 2 HN ALA 2 24.423 0.781 -6.569 14 HA ALA 2 HA ALA 2 23.853 3.475 -5.617 15 1HB ALA 2 HB1 ALA 2 22.334 0.881 -5.679 16 2HB ALA 2 HB3 ALA 2 21.715 2.252 -4.764 17 3HB ALA 2 HB2 ALA 2 21.966 2.395 -6.501 18 H SER 3 HN SER 3 24.091 4.245 -3.608 19 HA SER 3 HA SER 3 24.102 2.448 -1.287 20 1HB SER 3 HB2 SER 3 26.594 3.752 -2.339 21 2HB SER 3 HB1 SER 3 26.400 3.516 -0.592 22 HG SER 3 HG1 SER 3 27.265 1.643 -1.516 23 H LEU 4 HN LEU 4 25.911 5.332 -1.093 24 HA LEU 4 HA LEU 4 24.250 6.524 0.876 25 1HB LEU 4 HB2 LEU 4 25.562 8.599 0.413 26 2HB LEU 4 HB1 LEU 4 26.579 7.178 0.626 27 HG LEU 4 HG LEU 4 25.824 7.336 -2.138 28 1HD1 LEU 4 HD11 LEU 4 25.445 9.750 -1.676 29 2HD1 LEU 4 HD13 LEU 4 27.072 9.868 -1.012 30 3HD1 LEU 4 HD12 LEU 4 26.842 9.507 -2.720 31 1HD2 LEU 4 HD23 LEU 4 28.455 7.815 -0.693 32 2HD2 LEU 4 HD22 LEU 4 27.852 6.253 -1.239 33 3HD2 LEU 4 HD21 LEU 4 28.291 7.487 -2.415 34 H GLU 5 HN GLU 5 23.757 6.235 -2.439 35 HA GLU 5 HA GLU 5 22.220 8.722 -2.749 36 1HB GLU 5 HB2 GLU 5 22.455 6.330 -4.594 37 2HB GLU 5 HB1 GLU 5 21.764 7.893 -5.014 38 1HG GLU 5 HG2 GLU 5 24.274 8.512 -3.925 39 2HG GLU 5 HG1 GLU 5 24.564 7.089 -4.923 40 H GLU 6 HN GLU 6 21.651 5.772 -1.341 41 HA GLU 6 HA GLU 6 19.108 4.952 -2.151 42 1HB GLU 6 HB2 GLU 6 20.406 3.770 -0.435 43 2HB GLU 6 HB1 GLU 6 20.162 5.107 0.684 44 1HG GLU 6 HG2 GLU 6 18.054 4.425 1.196 45 2HG GLU 6 HG1 GLU 6 17.654 4.132 -0.496 46 H GLN 7 HN GLN 7 17.351 6.153 -2.465 47 HA GLN 7 HA GLN 7 16.949 8.688 -1.079 48 1HB GLN 7 HB2 GLN 7 15.400 7.100 -3.108 49 2HB GLN 7 HB1 GLN 7 14.658 8.481 -2.310 50 1HG GLN 7 HG2 GLN 7 16.251 9.997 -3.190 51 2HG GLN 7 HG1 GLN 7 17.391 8.709 -3.575 52 1HE2 GLN 7 HE22 GLN 7 15.846 7.888 -6.669 53 2HE2 GLN 7 HE21 GLN 7 16.938 7.371 -5.476 54 H ASN 8 HN ASN 8 15.122 9.190 0.260 55 HA ASN 8 HA ASN 8 14.683 7.532 2.447 56 1HB ASN 8 HB2 ASN 8 13.945 9.835 2.491 57 2HB ASN 8 HB1 ASN 8 12.785 9.535 1.199 58 1HD2 ASN 8 HD22 ASN 8 10.566 9.234 4.008 59 2HD2 ASN 8 HD21 ASN 8 11.175 10.347 2.881 60 H ASN 9 HN ASN 9 13.524 5.742 2.855 61 HA ASN 9 HA ASN 9 12.337 4.245 0.714 62 1HB ASN 9 HB2 ASN 9 12.061 3.917 3.714 63 2HB ASN 9 HB1 ASN 9 11.570 2.719 2.519 64 1HD2 ASN 9 HD22 ASN 9 14.921 1.594 3.353 65 2HD2 ASN 9 HD21 ASN 9 13.330 1.508 3.936 66 H ASP 10 HN ASP 10 10.560 4.980 -0.295 67 HA ASP 10 HA ASP 10 8.589 6.702 0.756 68 1HB ASP 10 HB2 ASP 10 7.110 5.463 -1.054 69 2HB ASP 10 HB1 ASP 10 8.458 6.480 -1.554 70 H ALA 11 HN ALA 11 6.625 6.382 1.773 71 HA ALA 11 HA ALA 11 6.386 4.267 3.633 72 1HB ALA 11 HB1 ALA 11 4.968 6.590 3.043 73 2HB ALA 11 HB3 ALA 11 3.794 5.303 2.785 74 3HB ALA 11 HB2 ALA 11 4.602 5.459 4.342 75 H LEU 12 HN LEU 12 4.974 4.625 0.412 76 HA LEU 12 HA LEU 12 3.647 2.012 0.580 77 1HB LEU 12 HB2 LEU 12 4.042 3.603 -1.946 78 2HB LEU 12 HB1 LEU 12 2.722 2.518 -1.525 79 HG LEU 12 HG LEU 12 3.302 5.222 -0.270 80 1HD1 LEU 12 HD12 LEU 12 2.198 5.168 -2.543 81 2HD1 LEU 12 HD11 LEU 12 0.891 4.231 -1.826 82 3HD1 LEU 12 HD13 LEU 12 1.194 5.878 -1.281 83 1HD2 LEU 12 HD21 LEU 12 1.341 3.022 0.423 84 2HD2 LEU 12 HD23 LEU 12 2.479 3.834 1.492 85 3HD2 LEU 12 HD22 LEU 12 1.065 4.696 0.895 86 H SER 13 HN SER 13 4.035 0.797 -1.769 87 HA SER 13 HA SER 13 6.931 0.577 -2.259 88 1HB SER 13 HB2 SER 13 6.028 -2.112 -1.978 89 2HB SER 13 HB1 SER 13 7.183 -1.255 -0.940 90 HG SER 13 HG1 SER 13 4.381 -0.877 -0.780 91 HA PRO 14 HA PRO 14 5.807 -0.361 -6.404 92 1HB PRO 14 HB2 PRO 14 7.339 -2.758 -6.748 93 2HB PRO 14 HB1 PRO 14 7.751 -1.126 -7.275 94 1HG PRO 14 HG2 PRO 14 8.884 -2.634 -5.052 95 2HG PRO 14 HG1 PRO 14 9.379 -1.053 -5.657 96 1HD PRO 14 HD1 PRO 14 7.984 -1.600 -3.220 97 2HD PRO 14 HD2 PRO 14 8.347 -0.011 -3.914 98 H ALA 15 HN ALA 15 5.484 -2.762 -3.953 99 HA ALA 15 HA ALA 15 3.932 -4.630 -5.585 100 1HB ALA 15 HB3 ALA 15 5.343 -4.936 -3.294 101 2HB ALA 15 HB2 ALA 15 3.723 -4.746 -2.630 102 3HB ALA 15 HB1 ALA 15 4.057 -6.034 -3.784 103 H ILE 16 HN ILE 16 3.125 -1.729 -5.119 104 HA ILE 16 HA ILE 16 0.515 -2.105 -3.764 105 HB ILE 16 HB ILE 16 2.074 -0.057 -3.454 106 1HG1 ILE 16 HG12 ILE 16 -0.879 0.144 -4.129 107 2HG1 ILE 16 HG11 ILE 16 -0.164 -0.062 -2.536 108 1HG2 ILE 16 HG21 ILE 16 2.153 0.089 -6.092 109 2HG2 ILE 16 HG23 ILE 16 0.651 0.983 -5.888 110 3HG2 ILE 16 HG22 ILE 16 2.132 1.566 -5.135 111 1HD1 ILE 16 HD1 ILE 16 1.079 2.198 -3.151 112 2HD1 ILE 16 HD3 ILE 16 -0.273 2.393 -4.259 113 3HD1 ILE 16 HD2 ILE 16 -0.567 2.233 -2.531 114 NH1 ARG 17 NH2 ARG 17 4.822 1.935 -7.183 115 NH2 ARG 17 NH1 ARG 17 5.948 0.623 -8.678 116 H ARG 17 HN ARG 17 1.859 -2.029 -6.911 117 HA ARG 17 HA ARG 17 -0.623 -1.218 -8.248 118 1HB ARG 17 HB2 ARG 17 1.944 -2.380 -9.355 119 2HB ARG 17 HB1 ARG 17 0.622 -1.745 -10.326 120 1HG ARG 17 HG2 ARG 17 1.371 0.365 -10.041 121 2HG ARG 17 HG1 ARG 17 1.330 0.178 -8.291 122 1HD ARG 17 HD2 ARG 17 3.548 -0.964 -8.388 123 2HD ARG 17 HD1 ARG 17 3.590 -0.692 -10.129 124 HE ARG 17 HE ARG 17 3.296 1.838 -9.326 125 1HH1 ARG 17 HH21 ARG 17 3.967 2.367 -6.897 126 2HH1 ARG 17 HH22 ARG 17 5.653 2.061 -6.641 127 1HH2 ARG 17 HH11 ARG 17 5.936 0.070 -9.512 128 2HH2 ARG 17 HH12 ARG 17 6.796 0.727 -8.159 129 NH1 ARG 18 NH2 ARG 18 4.830 -4.522 -10.839 130 NH2 ARG 18 NH1 ARG 18 4.124 -5.114 -12.931 131 H ARG 18 HN ARG 18 1.351 -4.137 -8.703 132 HA ARG 18 HA ARG 18 -0.635 -5.749 -9.833 133 1HB ARG 18 HB2 ARG 18 1.703 -6.464 -8.064 134 2HB ARG 18 HB1 ARG 18 0.682 -7.687 -8.811 135 1HG ARG 18 HG2 ARG 18 1.461 -7.240 -10.930 136 2HG ARG 18 HG1 ARG 18 1.662 -5.522 -10.604 137 1HD ARG 18 HD2 ARG 18 3.674 -6.012 -9.245 138 2HD ARG 18 HD1 ARG 18 3.469 -7.734 -9.562 139 HE ARG 18 HE ARG 18 4.316 -7.383 -11.750 140 1HH1 ARG 18 HH21 ARG 18 4.980 -4.774 -9.883 141 2HH1 ARG 18 HH22 ARG 18 5.058 -3.601 -11.155 142 1HH2 ARG 18 HH11 ARG 18 3.745 -5.809 -13.541 143 2HH2 ARG 18 HH12 ARG 18 4.340 -4.203 -13.282 144 H LEU 19 HN LEU 19 -0.574 -4.491 -6.708 145 HA LEU 19 HA LEU 19 -1.956 -6.629 -5.325 146 1HB LEU 19 HB2 LEU 19 -0.637 -4.665 -4.304 147 2HB LEU 19 HB1 LEU 19 -2.089 -3.711 -4.580 148 HG LEU 19 HG LEU 19 -3.199 -5.885 -3.407 149 1HD1 LEU 19 HD11 LEU 19 -0.973 -6.960 -3.103 150 2HD1 LEU 19 HD13 LEU 19 -0.451 -5.576 -2.147 151 3HD1 LEU 19 HD12 LEU 19 -1.743 -6.617 -1.558 152 1HD2 LEU 19 HD21 LEU 19 -1.885 -3.554 -1.967 153 2HD2 LEU 19 HD23 LEU 19 -3.485 -3.533 -2.703 154 3HD2 LEU 19 HD22 LEU 19 -3.171 -4.561 -1.308 155 H LEU 20 HN LEU 20 -3.116 -3.417 -6.351 156 HA LEU 20 HA LEU 20 -5.877 -3.987 -5.963 157 1HB LEU 20 HB2 LEU 20 -4.402 -1.993 -7.674 158 2HB LEU 20 HB1 LEU 20 -6.160 -2.088 -7.705 159 HG LEU 20 HG LEU 20 -4.855 -2.020 -5.019 160 1HD1 LEU 20 HD11 LEU 20 -4.847 0.233 -7.020 161 2HD1 LEU 20 HD13 LEU 20 -5.024 0.588 -5.304 162 3HD1 LEU 20 HD12 LEU 20 -3.586 -0.242 -5.887 163 1HD2 LEU 20 HD23 LEU 20 -7.366 -2.156 -5.534 164 2HD2 LEU 20 HD22 LEU 20 -6.877 -0.877 -4.427 165 3HD2 LEU 20 HD21 LEU 20 -7.237 -0.496 -6.108 166 H ALA 21 HN ALA 21 -3.739 -5.232 -8.233 167 HA ALA 21 HA ALA 21 -5.870 -5.740 -10.246 168 1HB ALA 21 HB3 ALA 21 -2.931 -5.605 -10.285 169 2HB ALA 21 HB2 ALA 21 -3.605 -6.927 -11.232 170 3HB ALA 21 HB1 ALA 21 -4.087 -5.268 -11.570 171 H GLU 22 HN GLU 22 -4.101 -7.272 -7.724 172 HA GLU 22 HA GLU 22 -4.623 -9.998 -8.669 173 1HB GLU 22 HB2 GLU 22 -2.670 -9.153 -7.154 174 2HB GLU 22 HB1 GLU 22 -3.841 -9.297 -5.850 175 1HG GLU 22 HG2 GLU 22 -3.115 -11.536 -7.777 176 2HG GLU 22 HG1 GLU 22 -2.494 -11.381 -6.136 177 H HIS 23 HN HIS 23 -5.895 -7.834 -6.173 178 HA HIS 23 HA HIS 23 -8.011 -9.817 -5.540 179 1HB HIS 23 HB2 HIS 23 -7.566 -7.116 -4.256 180 2HB HIS 23 HB1 HIS 23 -8.493 -8.470 -3.614 181 HD1 HIS 23 HD1 HIS 23 -6.670 -10.690 -3.718 182 HD2 HIS 23 HD2 HIS 23 -5.206 -6.994 -2.907 183 HE1 HIS 23 HE1 HIS 23 -4.551 -11.089 -2.600 184 H ASN 24 HN ASN 24 -7.503 -7.050 -7.446 185 HA ASN 24 HA ASN 24 -8.993 -5.600 -8.570 186 1HB ASN 24 HB2 ASN 24 -10.378 -8.285 -8.626 187 2HB ASN 24 HB1 ASN 24 -11.006 -6.887 -9.494 188 1HD2 ASN 24 HD22 ASN 24 -8.718 -7.223 -12.134 189 2HD2 ASN 24 HD21 ASN 24 -10.136 -6.508 -11.537 190 H LEU 25 HN LEU 25 -9.222 -4.698 -6.230 191 HA LEU 25 HA LEU 25 -11.913 -5.126 -5.090 192 1HB LEU 25 HB2 LEU 25 -9.453 -3.632 -4.232 193 2HB LEU 25 HB1 LEU 25 -11.001 -3.282 -3.474 194 HG LEU 25 HG LEU 25 -10.275 -6.160 -3.758 195 1HD1 LEU 25 HD13 LEU 25 -8.981 -4.291 -1.743 196 2HD1 LEU 25 HD12 LEU 25 -8.887 -6.048 -1.695 197 3HD1 LEU 25 HD11 LEU 25 -8.143 -5.163 -3.023 198 1HD2 LEU 25 HD21 LEU 25 -12.391 -5.367 -2.708 199 2HD2 LEU 25 HD23 LEU 25 -11.387 -6.247 -1.562 200 3HD2 LEU 25 HD22 LEU 25 -11.449 -4.488 -1.508 201 H ASP 26 HN ASP 26 -13.572 -3.690 -5.212 202 HA ASP 26 HA ASP 26 -13.220 -1.431 -7.102 203 1HB ASP 26 HB2 ASP 26 -15.234 -3.284 -6.818 204 2HB ASP 26 HB1 ASP 26 -15.903 -1.885 -5.983 205 H ALA 27 HN ALA 27 -12.392 0.291 -6.038 206 HA ALA 27 HA ALA 27 -12.620 1.015 -3.366 207 1HB ALA 27 HB3 ALA 27 -11.284 2.183 -5.189 208 2HB ALA 27 HB2 ALA 27 -12.768 3.029 -5.616 209 3HB ALA 27 HB1 ALA 27 -12.057 3.250 -4.020 210 H SER 28 HN SER 28 -15.119 0.926 -5.684 211 HA SER 28 HA SER 28 -16.906 2.924 -4.985 212 1HB SER 28 HB2 SER 28 -18.653 1.520 -5.791 213 2HB SER 28 HB1 SER 28 -17.210 0.892 -6.609 214 HG SER 28 HG1 SER 28 -17.100 -0.749 -5.208 215 H ALA 29 HN ALA 29 -15.779 0.341 -3.016 216 HA ALA 29 HA ALA 29 -17.855 0.928 -0.945 217 1HB ALA 29 HB3 ALA 29 -16.082 -1.448 -1.471 218 2HB ALA 29 HB2 ALA 29 -16.841 -1.213 0.100 219 3HB ALA 29 HB1 ALA 29 -17.838 -1.396 -1.341 220 H ILE 30 HN ILE 30 -14.510 1.228 -1.699 221 HA ILE 30 HA ILE 30 -13.807 1.774 1.131 222 HB ILE 30 HB ILE 30 -11.976 1.846 -1.276 223 1HG1 ILE 30 HG12 ILE 30 -13.045 -0.335 -1.260 224 2HG1 ILE 30 HG11 ILE 30 -11.414 -0.527 -0.640 225 1HG2 ILE 30 HG22 ILE 30 -11.628 2.175 1.622 226 2HG2 ILE 30 HG21 ILE 30 -10.589 0.920 0.965 227 3HG2 ILE 30 HG23 ILE 30 -10.517 2.552 0.315 228 1HD1 ILE 30 HD1 ILE 30 -12.527 -0.168 1.711 229 2HD1 ILE 30 HD3 ILE 30 -14.027 -0.551 0.874 230 3HD1 ILE 30 HD2 ILE 30 -12.718 -1.729 0.922 231 H LYS 31 HN LYS 31 -12.531 3.740 1.600 232 HA LYS 31 HA LYS 31 -13.550 6.061 0.012 233 1HB LYS 31 HB2 LYS 31 -13.859 5.567 2.676 234 2HB LYS 31 HB1 LYS 31 -12.402 6.555 2.685 235 1HG LYS 31 HG2 LYS 31 -13.685 8.144 1.102 236 2HG LYS 31 HG1 LYS 31 -15.128 7.259 1.585 237 1HD LYS 31 HD2 LYS 31 -14.622 7.752 3.966 238 2HD LYS 31 HD1 LYS 31 -13.200 8.662 3.466 239 1HE LYS 31 HE2 LYS 31 -15.298 9.686 1.902 240 2HE LYS 31 HE1 LYS 31 -15.986 9.496 3.509 241 1HZ LYS 31 HZ3 LYS 31 -14.131 10.742 4.417 242 2HZ LYS 31 HZ2 LYS 31 -13.470 10.928 2.863 243 3HZ LYS 31 HZ1 LYS 31 -14.958 11.653 3.246 244 H GLY 32 HN GLY 32 -12.126 7.376 -0.970 245 1HA GLY 32 HA2 GLY 32 -9.242 6.759 -0.657 246 2HA GLY 32 HA1 GLY 32 -9.951 7.705 -1.964 247 H THR 33 HN THR 33 -8.605 7.776 1.205 248 HA THR 33 HA THR 33 -9.105 10.717 1.405 249 HB THR 33 HB THR 33 -8.323 10.284 3.859 250 HG1 THR 33 HG1 THR 33 -7.700 8.063 2.785 251 1HG2 THR 33 HG21 THR 33 -10.860 9.316 2.572 252 2HG2 THR 33 HG23 THR 33 -10.554 8.841 4.240 253 3HG2 THR 33 HG22 THR 33 -10.654 10.546 3.815 254 H GLY 34 HN GLY 34 -7.190 9.982 -0.412 255 1HA GLY 34 HA2 GLY 34 -4.553 10.060 0.891 256 2HA GLY 34 HA1 GLY 34 -4.846 10.007 -0.845 257 H VAL 35 HN VAL 35 -2.953 11.731 0.187 258 HA VAL 35 HA VAL 35 -3.789 14.334 0.871 259 HB VAL 35 HB VAL 35 -1.415 13.313 -0.679 260 1HG1 VAL 35 HG12 VAL 35 -2.320 16.145 -0.200 261 2HG1 VAL 35 HG11 VAL 35 -0.599 15.774 -0.205 262 3HG1 VAL 35 HG13 VAL 35 -1.573 15.450 -1.636 263 1HG2 VAL 35 HG21 VAL 35 -1.928 13.237 1.958 264 2HG2 VAL 35 HG23 VAL 35 -0.304 13.511 1.340 265 3HG2 VAL 35 HG22 VAL 35 -1.287 14.874 1.866 266 H GLY 36 HN GLY 36 -3.643 12.762 -2.266 267 1HA GLY 36 HA2 GLY 36 -4.645 15.244 -3.571 268 2HA GLY 36 HA1 GLY 36 -3.994 13.843 -4.416 269 H GLY 37 HN GLY 37 -5.842 12.499 -2.140 270 1HA GLY 37 HA2 GLY 37 -8.207 12.038 -1.994 271 2HA GLY 37 HA1 GLY 37 -8.434 12.860 -3.534 272 NH1 ARG 38 NH2 ARG 38 -0.990 7.015 -4.636 273 NH2 ARG 38 NH1 ARG 38 0.555 8.600 -4.071 274 H ARG 38 HN ARG 38 -5.812 10.656 -3.344 275 HA ARG 38 HA ARG 38 -7.192 8.870 -5.251 276 1HB ARG 38 HB2 ARG 38 -4.980 7.850 -5.558 277 2HB ARG 38 HB1 ARG 38 -4.874 9.600 -5.709 278 1HG ARG 38 HG2 ARG 38 -4.422 9.448 -3.086 279 2HG ARG 38 HG1 ARG 38 -3.893 7.822 -3.505 280 1HD ARG 38 HD2 ARG 38 -2.570 9.069 -5.426 281 2HD ARG 38 HD1 ARG 38 -2.748 10.466 -4.367 282 HE ARG 38 HE ARG 38 -1.589 9.095 -2.597 283 1HH1 ARG 38 HH21 ARG 38 -1.942 6.707 -4.634 284 2HH1 ARG 38 HH22 ARG 38 -0.282 6.446 -5.054 285 1HH2 ARG 38 HH11 ARG 38 0.762 9.481 -3.647 286 2HH2 ARG 38 HH12 ARG 38 1.290 8.058 -4.480 287 H LEU 39 HN LEU 39 -6.107 6.443 -4.798 288 HA LEU 39 HA LEU 39 -7.412 5.664 -2.244 289 1HB LEU 39 HB2 LEU 39 -8.003 4.579 -4.475 290 2HB LEU 39 HB1 LEU 39 -6.414 3.822 -4.419 291 HG LEU 39 HG LEU 39 -7.272 3.242 -1.917 292 1HD1 LEU 39 HD11 LEU 39 -9.490 4.410 -2.639 293 2HD1 LEU 39 HD13 LEU 39 -9.781 2.941 -3.561 294 3HD1 LEU 39 HD12 LEU 39 -9.599 2.859 -1.815 295 1HD2 LEU 39 HD23 LEU 39 -7.731 1.788 -4.530 296 2HD2 LEU 39 HD22 LEU 39 -6.451 1.523 -3.351 297 3HD2 LEU 39 HD21 LEU 39 -8.104 1.043 -2.979 298 H THR 40 HN THR 40 -6.213 5.194 -0.522 299 HA THR 40 HA THR 40 -3.305 4.663 -0.905 300 HB THR 40 HB THR 40 -3.070 5.319 1.465 301 HG1 THR 40 HG1 THR 40 -5.706 5.977 1.740 302 1HG2 THR 40 HG21 THR 40 -3.444 7.192 -0.251 303 2HG2 THR 40 HG23 THR 40 -5.143 7.153 0.210 304 3HG2 THR 40 HG22 THR 40 -3.920 7.593 1.397 305 NH1 ARG 41 NH2 ARG 41 0.937 -3.427 2.868 306 NH2 ARG 41 NH1 ARG 41 0.549 -4.949 1.209 307 H ARG 41 HN ARG 41 -2.304 2.900 0.154 308 HA ARG 41 HA ARG 41 -3.883 0.485 0.211 309 1HB ARG 41 HB2 ARG 41 -1.361 0.753 -0.279 310 2HB ARG 41 HB1 ARG 41 -1.158 0.774 1.469 311 1HG ARG 41 HG2 ARG 41 -2.806 -1.379 1.195 312 2HG ARG 41 HG1 ARG 41 -1.911 -1.472 -0.318 313 1HD ARG 41 HD2 ARG 41 0.224 -1.352 0.953 314 2HD ARG 41 HD1 ARG 41 -0.687 -1.304 2.460 315 HE ARG 41 HE ARG 41 -1.591 -3.594 1.131 316 1HH1 ARG 41 HH21 ARG 41 0.677 -2.578 3.328 317 2HH1 ARG 41 HH22 ARG 41 1.723 -3.951 3.192 318 1HH2 ARG 41 HH11 ARG 41 -0.001 -5.243 0.427 319 2HH2 ARG 41 HH12 ARG 41 1.329 -5.500 1.506 320 H GLU 42 HN GLU 42 -3.268 2.910 2.520 321 HA GLU 42 HA GLU 42 -3.450 1.300 4.912 322 1HB GLU 42 HB2 GLU 42 -2.813 3.907 4.405 323 2HB GLU 42 HB1 GLU 42 -4.436 4.076 5.066 324 1HG GLU 42 HG2 GLU 42 -3.008 4.124 6.973 325 2HG GLU 42 HG1 GLU 42 -3.646 2.482 6.942 326 H ASP 43 HN ASP 43 -5.730 2.255 2.593 327 HA ASP 43 HA ASP 43 -8.004 2.035 4.490 328 1HB ASP 43 HB2 ASP 43 -7.819 2.843 1.583 329 2HB ASP 43 HB1 ASP 43 -9.354 2.638 2.423 330 H VAL 44 HN VAL 44 -6.920 0.596 1.421 331 HA VAL 44 HA VAL 44 -8.904 -1.420 1.255 332 HB VAL 44 HB VAL 44 -6.084 -1.209 0.234 333 1HG1 VAL 44 HG11 VAL 44 -7.921 -3.601 0.231 334 2HG1 VAL 44 HG13 VAL 44 -6.802 -3.342 -1.105 335 3HG1 VAL 44 HG12 VAL 44 -6.187 -3.546 0.533 336 1HG2 VAL 44 HG21 VAL 44 -8.312 -0.082 -0.686 337 2HG2 VAL 44 HG23 VAL 44 -7.121 -0.744 -1.800 338 3HG2 VAL 44 HG22 VAL 44 -8.561 -1.674 -1.396 339 H GLU 45 HN GLU 45 -5.889 -1.306 3.051 340 HA GLU 45 HA GLU 45 -5.682 -4.034 3.792 341 1HB GLU 45 HB2 GLU 45 -4.000 -2.184 4.236 342 2HB GLU 45 HB1 GLU 45 -5.012 -1.696 5.590 343 1HG GLU 45 HG2 GLU 45 -3.360 -3.179 6.506 344 2HG GLU 45 HG1 GLU 45 -4.848 -4.117 6.413 345 H LYS 46 HN LYS 46 -7.487 -1.390 5.296 346 HA LYS 46 HA LYS 46 -8.458 -2.934 7.521 347 1HB LYS 46 HB2 LYS 46 -9.115 -0.318 6.265 348 2HB LYS 46 HB1 LYS 46 -10.349 -1.041 7.290 349 1HG LYS 46 HG2 LYS 46 -8.974 -0.998 9.196 350 2HG LYS 46 HG1 LYS 46 -7.495 -0.916 8.244 351 1HD LYS 46 HD2 LYS 46 -8.085 1.270 9.330 352 2HD LYS 46 HD1 LYS 46 -7.993 1.376 7.575 353 1HE LYS 46 HE2 LYS 46 -10.043 2.468 8.673 354 2HE LYS 46 HE1 LYS 46 -10.369 1.360 7.347 355 1HZ LYS 46 HZ3 LYS 46 -10.408 0.557 10.198 356 2HZ LYS 46 HZ2 LYS 46 -11.788 1.046 9.338 357 3HZ LYS 46 HZ1 LYS 46 -10.941 -0.347 8.862 358 H HIS 47 HN HIS 47 -9.015 -3.384 4.324 359 HA HIS 47 HA HIS 47 -11.875 -4.131 4.641 360 1HB HIS 47 HB2 HIS 47 -10.736 -2.862 2.594 361 2HB HIS 47 HB1 HIS 47 -10.414 -4.510 2.066 362 HD1 HIS 47 HD1 HIS 47 -13.426 -2.918 3.570 363 HD2 HIS 47 HD2 HIS 47 -12.450 -5.312 0.444 364 HE1 HIS 47 HE1 HIS 47 -15.538 -3.414 2.483 365 H LEU 48 HN LEU 48 -8.762 -5.547 3.703 366 HA LEU 48 HA LEU 48 -9.857 -8.229 3.448 367 1HB LEU 48 HB2 LEU 48 -7.027 -7.178 3.644 368 2HB LEU 48 HB1 LEU 48 -7.407 -8.883 3.426 369 HG LEU 48 HG LEU 48 -8.772 -6.980 1.585 370 1HD1 LEU 48 HD11 LEU 48 -5.799 -7.576 1.524 371 2HD1 LEU 48 HD13 LEU 48 -6.693 -7.047 0.104 372 3HD1 LEU 48 HD12 LEU 48 -6.575 -5.996 1.512 373 1HD2 LEU 48 HD23 LEU 48 -9.021 -9.487 1.542 374 2HD2 LEU 48 HD22 LEU 48 -8.434 -8.820 0.024 375 3HD2 LEU 48 HD21 LEU 48 -7.313 -9.605 1.132 376 H ALA 49 HN ALA 49 -8.764 -6.287 6.053 377 HA ALA 49 HA ALA 49 -7.993 -8.423 7.847 378 1HB ALA 49 HB1 ALA 49 -7.614 -5.783 7.941 379 2HB ALA 49 HB3 ALA 49 -9.080 -5.858 8.916 380 3HB ALA 49 HB2 ALA 49 -7.649 -6.758 9.407 381 H LYS 50 HN LYS 50 -9.183 -9.129 9.724 382 HA LYS 50 HA LYS 50 -11.879 -9.888 9.141 383 1HB LYS 50 HB2 LYS 50 -10.343 -9.854 11.750 384 2HB LYS 50 HB1 LYS 50 -11.931 -10.591 11.558 385 1HG LYS 50 HG2 LYS 50 -11.021 -12.052 9.765 386 2HG LYS 50 HG1 LYS 50 -9.432 -11.332 9.997 387 1HD LYS 50 HD2 LYS 50 -9.250 -12.214 12.216 388 2HD LYS 50 HD1 LYS 50 -10.956 -12.640 12.262 389 1HE LYS 50 HE2 LYS 50 -9.565 -14.641 11.849 390 2HE LYS 50 HE1 LYS 50 -10.595 -14.300 10.465 391 1HZ LYS 50 HZ2 LYS 50 -8.265 -12.872 10.066 392 2HZ LYS 50 HZ1 LYS 50 -7.778 -14.410 10.598 393 3HZ LYS 50 HZ3 LYS 50 -8.780 -14.261 9.235 394 H ALA 51 HN ALA 51 -10.695 -6.919 9.982 395 HA ALA 51 HA ALA 51 -12.340 -5.817 11.924 396 1HB ALA 51 HB3 ALA 51 -11.620 -4.565 9.260 397 2HB ALA 51 HB2 ALA 51 -12.188 -3.684 10.676 398 3HB ALA 51 HB1 ALA 51 -10.637 -4.517 10.720 Raw file had 398 H/Q atoms Start of MODEL 54 1 OH TYR 1 OH TYR 1 18.970 0.140 -16.130 2 1H TYR 1 HT1 TYR 1 15.776 5.525 -10.741 3 2H TYR 1 HT3 TYR 1 17.330 6.199 -10.855 4 3H TYR 1 HT2 TYR 1 16.349 6.090 -12.236 5 HA TYR 1 HA TYR 1 16.482 3.726 -12.250 6 1HB TYR 1 HB2 TYR 1 18.552 5.340 -12.906 7 2HB TYR 1 HB1 TYR 1 19.328 4.343 -11.678 8 HD1 TYR 1 HD2 TYR 1 18.939 1.756 -11.902 9 HD2 TYR 1 HD1 TYR 1 18.356 4.503 -15.094 10 HE1 TYR 1 HE2 TYR 1 19.137 -0.079 -13.516 11 HE2 TYR 1 HE1 TYR 1 18.554 2.669 -16.709 12 HH TYR 1 HH TYR 1 19.692 0.346 -16.727 13 H ALA 2 HN ALA 2 16.413 1.942 -11.032 14 HA ALA 2 HA ALA 2 17.217 2.172 -8.185 15 1HB ALA 2 HB3 ALA 2 15.527 0.183 -9.706 16 2HB ALA 2 HB2 ALA 2 16.005 -0.071 -8.030 17 3HB ALA 2 HB1 ALA 2 15.006 1.314 -8.461 18 H SER 3 HN SER 3 19.023 1.259 -7.435 19 HA SER 3 HA SER 3 20.092 -1.212 -8.562 20 1HB SER 3 HB2 SER 3 21.715 1.335 -8.883 21 2HB SER 3 HB1 SER 3 22.215 -0.301 -9.357 22 HG SER 3 HG1 SER 3 21.262 0.739 -11.124 23 H LEU 4 HN LEU 4 22.638 0.627 -7.503 24 HA LEU 4 HA LEU 4 23.263 -0.822 -5.229 25 1HB LEU 4 HB2 LEU 4 24.052 1.720 -6.352 26 2HB LEU 4 HB1 LEU 4 23.995 1.827 -4.595 27 HG LEU 4 HG LEU 4 25.404 -0.395 -6.111 28 1HD1 LEU 4 HD11 LEU 4 26.464 1.832 -6.484 29 2HD1 LEU 4 HD13 LEU 4 26.562 2.059 -4.742 30 3HD1 LEU 4 HD12 LEU 4 27.485 0.775 -5.516 31 1HD2 LEU 4 HD23 LEU 4 24.575 -0.115 -3.410 32 2HD2 LEU 4 HD22 LEU 4 25.634 -1.353 -4.076 33 3HD2 LEU 4 HD21 LEU 4 26.318 0.132 -3.423 34 H GLU 5 HN GLU 5 22.430 -1.037 -3.257 35 HA GLU 5 HA GLU 5 19.943 -0.205 -2.414 36 1HB GLU 5 HB2 GLU 5 21.194 -1.784 -1.090 37 2HB GLU 5 HB1 GLU 5 22.430 -0.584 -0.734 38 1HG GLU 5 HG2 GLU 5 19.627 0.145 -0.026 39 2HG GLU 5 HG1 GLU 5 20.392 -1.098 0.961 40 H GLU 6 HN GLU 6 19.051 1.546 -1.362 41 HA GLU 6 HA GLU 6 20.793 3.894 -0.826 42 1HB GLU 6 HB2 GLU 6 19.797 3.980 -3.185 43 2HB GLU 6 HB1 GLU 6 18.233 4.174 -2.402 44 1HG GLU 6 HG2 GLU 6 19.289 6.114 -1.095 45 2HG GLU 6 HG1 GLU 6 20.636 6.008 -2.225 46 H GLN 7 HN GLN 7 17.825 2.149 -0.372 47 HA GLN 7 HA GLN 7 17.423 3.585 2.189 48 1HB GLN 7 HB2 GLN 7 16.019 4.508 0.118 49 2HB GLN 7 HB1 GLN 7 14.984 3.144 0.527 50 1HG GLN 7 HG2 GLN 7 14.978 3.961 2.918 51 2HG GLN 7 HG1 GLN 7 15.835 5.400 2.372 52 1HE2 GLN 7 HE22 GLN 7 12.348 6.454 2.233 53 2HE2 GLN 7 HE21 GLN 7 13.587 6.226 3.371 54 H ASN 8 HN ASN 8 17.690 1.833 3.478 55 HA ASN 8 HA ASN 8 16.827 -0.825 2.817 56 1HB ASN 8 HB2 ASN 8 18.442 0.230 4.739 57 2HB ASN 8 HB1 ASN 8 17.001 -0.133 5.686 58 1HD2 ASN 8 HD22 ASN 8 18.007 -3.488 5.900 59 2HD2 ASN 8 HD21 ASN 8 17.428 -2.101 6.691 60 H ASN 9 HN ASN 9 15.418 1.689 4.888 61 HA ASN 9 HA ASN 9 13.022 0.062 5.372 62 1HB ASN 9 HB2 ASN 9 13.434 2.981 6.046 63 2HB ASN 9 HB1 ASN 9 12.305 1.854 6.796 64 1HD2 ASN 9 HD22 ASN 9 15.245 2.056 9.048 65 2HD2 ASN 9 HD21 ASN 9 14.029 3.117 8.520 66 H ASP 10 HN ASP 10 10.848 1.236 5.040 67 HA ASP 10 HA ASP 10 10.721 3.013 2.715 68 1HB ASP 10 HB2 ASP 10 9.861 0.120 2.540 69 2HB ASP 10 HB1 ASP 10 9.260 1.356 1.438 70 H ALA 11 HN ALA 11 8.167 2.852 1.981 71 HA ALA 11 HA ALA 11 6.509 2.791 4.451 72 1HB ALA 11 HB3 ALA 11 7.182 5.173 2.806 73 2HB ALA 11 HB2 ALA 11 5.506 5.024 3.324 74 3HB ALA 11 HB1 ALA 11 6.797 5.066 4.520 75 H LEU 12 HN LEU 12 5.868 4.112 1.230 76 HA LEU 12 HA LEU 12 3.353 2.783 0.970 77 1HB LEU 12 HB2 LEU 12 5.103 3.685 -1.325 78 2HB LEU 12 HB1 LEU 12 3.348 3.567 -1.298 79 HG LEU 12 HG LEU 12 5.035 5.469 0.364 80 1HD1 LEU 12 HD12 LEU 12 4.798 6.071 -2.044 81 2HD1 LEU 12 HD11 LEU 12 3.048 5.968 -1.881 82 3HD1 LEU 12 HD13 LEU 12 3.945 7.203 -1.001 83 1HD2 LEU 12 HD21 LEU 12 2.124 4.717 0.384 84 2HD2 LEU 12 HD23 LEU 12 3.194 5.046 1.744 85 3HD2 LEU 12 HD22 LEU 12 2.583 6.375 0.764 86 H SER 13 HN SER 13 3.456 1.633 -1.592 87 HA SER 13 HA SER 13 5.386 -0.579 -1.381 88 1HB SER 13 HB2 SER 13 3.500 -1.406 -0.074 89 2HB SER 13 HB1 SER 13 2.390 -1.021 -1.403 90 HG SER 13 HG1 SER 13 3.582 -2.425 -2.725 91 HA PRO 14 HA PRO 14 5.214 0.184 -5.817 92 1HB PRO 14 HB2 PRO 14 6.284 -2.373 -6.509 93 2HB PRO 14 HB1 PRO 14 7.135 -0.827 -6.460 94 1HG PRO 14 HG2 PRO 14 7.333 -3.052 -4.583 95 2HG PRO 14 HG1 PRO 14 8.282 -1.566 -4.614 96 1HD PRO 14 HD1 PRO 14 6.223 -2.261 -2.746 97 2HD PRO 14 HD2 PRO 14 7.088 -0.715 -2.870 98 H ALA 15 HN ALA 15 4.016 -2.711 -4.286 99 HA ALA 15 HA ALA 15 2.506 -3.661 -6.579 100 1HB ALA 15 HB2 ALA 15 2.969 -4.483 -3.817 101 2HB ALA 15 HB1 ALA 15 1.299 -4.733 -4.317 102 3HB ALA 15 HB3 ALA 15 2.611 -5.469 -5.232 103 H ILE 16 HN ILE 16 2.090 -1.062 -4.518 104 HA ILE 16 HA ILE 16 -0.607 -0.940 -3.864 105 HB ILE 16 HB ILE 16 1.080 0.858 -3.419 106 1HG1 ILE 16 HG12 ILE 16 -1.471 1.756 -4.804 107 2HG1 ILE 16 HG11 ILE 16 -1.344 1.273 -3.117 108 1HG2 ILE 16 HG21 ILE 16 1.674 0.766 -6.021 109 2HG2 ILE 16 HG23 ILE 16 0.461 2.039 -6.093 110 3HG2 ILE 16 HG22 ILE 16 1.891 2.240 -5.086 111 1HD1 ILE 16 HD2 ILE 16 0.473 3.102 -2.921 112 2HD1 ILE 16 HD1 ILE 16 -0.131 3.693 -4.465 113 3HD1 ILE 16 HD3 ILE 16 -1.195 3.647 -3.064 114 NH1 ARG 17 NH2 ARG 17 2.251 4.006 -8.919 115 NH2 ARG 17 NH1 ARG 17 2.422 4.335 -11.174 116 H ARG 17 HN ARG 17 0.801 -0.998 -7.007 117 HA ARG 17 HA ARG 17 -1.680 -0.070 -8.320 118 1HB ARG 17 HB2 ARG 17 0.606 -1.264 -9.838 119 2HB ARG 17 HB1 ARG 17 -0.438 0.085 -10.272 120 1HG ARG 17 HG2 ARG 17 0.630 1.362 -8.329 121 2HG ARG 17 HG1 ARG 17 1.819 0.068 -8.254 122 1HD ARG 17 HD2 ARG 17 2.939 1.367 -9.779 123 2HD ARG 17 HD1 ARG 17 1.842 0.607 -10.931 124 HE ARG 17 HE ARG 17 0.391 2.626 -10.716 125 1HH1 ARG 17 HH21 ARG 17 1.911 3.454 -8.157 126 2HH1 ARG 17 HH22 ARG 17 2.784 4.833 -8.738 127 1HH2 ARG 17 HH11 ARG 17 2.210 4.031 -12.101 128 2HH2 ARG 17 HH12 ARG 17 2.958 5.167 -11.030 129 NH1 ARG 18 NH1 ARG 18 2.421 -7.841 -10.215 130 NH2 ARG 18 NH2 ARG 18 0.274 -8.620 -10.254 131 H ARG 18 HN ARG 18 0.258 -3.025 -8.050 132 HA ARG 18 HA ARG 18 -1.741 -4.581 -9.541 133 1HB ARG 18 HB2 ARG 18 0.778 -5.389 -8.070 134 2HB ARG 18 HB1 ARG 18 -0.228 -6.505 -8.982 135 1HG ARG 18 HG2 ARG 18 0.706 -3.981 -10.320 136 2HG ARG 18 HG1 ARG 18 1.848 -5.306 -10.135 137 1HD ARG 18 HD2 ARG 18 -0.863 -6.023 -11.165 138 2HD ARG 18 HD1 ARG 18 0.187 -5.123 -12.257 139 HE ARG 18 HE ARG 18 1.225 -7.209 -12.593 140 1HH1 ARG 18 HH11 ARG 18 3.116 -7.225 -10.586 141 2HH1 ARG 18 HH12 ARG 18 2.654 -8.465 -9.469 142 1HH2 ARG 18 HH21 ARG 18 -0.641 -8.587 -10.655 143 2HH2 ARG 18 HH22 ARG 18 0.471 -9.256 -9.509 144 H LEU 19 HN LEU 19 -1.749 -3.341 -6.550 145 HA LEU 19 HA LEU 19 -2.495 -5.632 -4.944 146 1HB LEU 19 HB2 LEU 19 -1.658 -3.347 -4.127 147 2HB LEU 19 HB1 LEU 19 -3.299 -2.775 -4.403 148 HG LEU 19 HG LEU 19 -3.871 -5.014 -3.019 149 1HD1 LEU 19 HD11 LEU 19 -1.254 -5.299 -2.885 150 2HD1 LEU 19 HD13 LEU 19 -1.375 -4.086 -1.614 151 3HD1 LEU 19 HD12 LEU 19 -2.230 -5.617 -1.455 152 1HD2 LEU 19 HD23 LEU 19 -3.053 -2.296 -1.949 153 2HD2 LEU 19 HD22 LEU 19 -4.677 -2.842 -2.351 154 3HD2 LEU 19 HD21 LEU 19 -3.843 -3.516 -0.956 155 H LEU 20 HN LEU 20 -4.175 -3.517 -7.114 156 HA LEU 20 HA LEU 20 -6.839 -4.202 -6.131 157 1HB LEU 20 HB2 LEU 20 -5.831 -2.783 -8.599 158 2HB LEU 20 HB1 LEU 20 -7.541 -3.102 -8.331 159 HG LEU 20 HG LEU 20 -6.001 -1.856 -6.089 160 1HD1 LEU 20 HD12 LEU 20 -6.915 -0.381 -8.583 161 2HD1 LEU 20 HD11 LEU 20 -6.401 0.399 -7.089 162 3HD1 LEU 20 HD13 LEU 20 -5.252 -0.549 -8.029 163 1HD2 LEU 20 HD21 LEU 20 -8.404 -2.472 -5.891 164 2HD2 LEU 20 HD23 LEU 20 -8.170 -0.732 -5.747 165 3HD2 LEU 20 HD22 LEU 20 -8.774 -1.418 -7.252 166 H ALA 21 HN ALA 21 -4.679 -5.316 -8.661 167 HA ALA 21 HA ALA 21 -6.693 -7.080 -9.848 168 1HB ALA 21 HB3 ALA 21 -4.639 -5.983 -11.007 169 2HB ALA 21 HB2 ALA 21 -3.727 -7.315 -10.304 170 3HB ALA 21 HB1 ALA 21 -5.043 -7.644 -11.426 171 H GLU 22 HN GLU 22 -4.602 -7.216 -7.185 172 HA GLU 22 HA GLU 22 -4.219 -10.120 -7.216 173 1HB GLU 22 HB2 GLU 22 -2.753 -8.237 -6.091 174 2HB GLU 22 HB1 GLU 22 -3.873 -8.453 -4.750 175 1HG GLU 22 HG2 GLU 22 -3.395 -11.005 -5.076 176 2HG GLU 22 HG1 GLU 22 -1.972 -10.459 -5.960 177 H HIS 23 HN HIS 23 -6.656 -7.954 -6.226 178 HA HIS 23 HA HIS 23 -8.080 -10.192 -4.851 179 1HB HIS 23 HB2 HIS 23 -8.208 -7.325 -3.907 180 2HB HIS 23 HB1 HIS 23 -8.819 -8.760 -3.087 181 HD1 HIS 23 HD1 HIS 23 -6.626 -10.525 -2.838 182 HD2 HIS 23 HD2 HIS 23 -5.856 -6.542 -2.782 183 HE1 HIS 23 HE1 HIS 23 -4.459 -10.325 -1.766 184 H ASN 24 HN ASN 24 -8.065 -7.999 -7.307 185 HA ASN 24 HA ASN 24 -9.736 -7.104 -8.701 186 1HB ASN 24 HB2 ASN 24 -10.075 -9.734 -8.623 187 2HB ASN 24 HB1 ASN 24 -11.576 -9.288 -7.817 188 1HD2 ASN 24 HD22 ASN 24 -12.460 -7.211 -10.822 189 2HD2 ASN 24 HD21 ASN 24 -12.134 -6.849 -9.196 190 H LEU 25 HN LEU 25 -9.681 -5.988 -6.100 191 HA LEU 25 HA LEU 25 -12.555 -5.691 -5.382 192 1HB LEU 25 HB2 LEU 25 -9.969 -5.217 -3.975 193 2HB LEU 25 HB1 LEU 25 -11.331 -4.199 -3.526 194 HG LEU 25 HG LEU 25 -11.662 -7.194 -3.729 195 1HD1 LEU 25 HD13 LEU 25 -10.697 -5.618 -1.315 196 2HD1 LEU 25 HD12 LEU 25 -11.156 -7.319 -1.300 197 3HD1 LEU 25 HD11 LEU 25 -9.748 -6.793 -2.217 198 1HD2 LEU 25 HD21 LEU 25 -13.447 -5.149 -3.297 199 2HD2 LEU 25 HD23 LEU 25 -13.682 -6.798 -2.729 200 3HD2 LEU 25 HD22 LEU 25 -13.015 -5.581 -1.647 201 H ASP 26 HN ASP 26 -13.582 -4.151 -6.499 202 HA ASP 26 HA ASP 26 -12.295 -1.993 -7.866 203 1HB ASP 26 HB2 ASP 26 -14.775 -3.051 -7.973 204 2HB ASP 26 HB1 ASP 26 -15.112 -1.623 -6.997 205 H ALA 27 HN ALA 27 -11.063 -0.616 -6.687 206 HA ALA 27 HA ALA 27 -11.406 0.196 -4.031 207 1HB ALA 27 HB1 ALA 27 -9.866 1.070 -6.301 208 2HB ALA 27 HB3 ALA 27 -10.469 2.473 -5.424 209 3HB ALA 27 HB2 ALA 27 -9.504 1.259 -4.589 210 H SER 28 HN SER 28 -13.200 1.123 -6.833 211 HA SER 28 HA SER 28 -14.262 3.613 -6.142 212 1HB SER 28 HB2 SER 28 -14.813 2.411 -8.251 213 2HB SER 28 HB1 SER 28 -15.835 1.296 -7.324 214 HG SER 28 HG1 SER 28 -16.192 3.990 -7.911 215 H ALA 29 HN ALA 29 -14.646 0.626 -4.518 216 HA ALA 29 HA ALA 29 -17.050 1.560 -3.053 217 1HB ALA 29 HB1 ALA 29 -15.575 -1.053 -3.240 218 2HB ALA 29 HB3 ALA 29 -16.690 -0.758 -1.909 219 3HB ALA 29 HB2 ALA 29 -17.272 -0.717 -3.570 220 H ILE 30 HN ILE 30 -13.755 0.426 -2.343 221 HA ILE 30 HA ILE 30 -13.765 0.931 0.436 222 HB ILE 30 HB ILE 30 -11.403 1.359 -1.413 223 1HG1 ILE 30 HG12 ILE 30 -12.412 -0.770 -1.999 224 2HG1 ILE 30 HG11 ILE 30 -10.972 -1.099 -1.049 225 1HG2 ILE 30 HG23 ILE 30 -11.756 0.988 1.532 226 2HG2 ILE 30 HG22 ILE 30 -10.394 0.163 0.794 227 3HG2 ILE 30 HG21 ILE 30 -10.544 1.908 0.653 228 1HD1 ILE 30 HD1 ILE 30 -12.615 -1.104 0.995 229 2HD1 ILE 30 HD3 ILE 30 -13.869 -1.310 -0.223 230 3HD1 ILE 30 HD2 ILE 30 -12.589 -2.508 -0.063 231 H LYS 31 HN LYS 31 -12.155 2.726 1.344 232 HA LYS 31 HA LYS 31 -12.661 5.327 0.003 233 1HB LYS 31 HB2 LYS 31 -14.532 5.024 1.563 234 2HB LYS 31 HB1 LYS 31 -13.402 4.718 2.876 235 1HG LYS 31 HG2 LYS 31 -13.011 6.930 3.175 236 2HG LYS 31 HG1 LYS 31 -12.773 7.191 1.451 237 1HD LYS 31 HD2 LYS 31 -15.191 7.293 1.092 238 2HD LYS 31 HD1 LYS 31 -15.486 6.900 2.782 239 1HE LYS 31 HE2 LYS 31 -15.677 9.342 2.366 240 2HE LYS 31 HE1 LYS 31 -14.367 8.976 3.482 241 1HZ LYS 31 HZ3 LYS 31 -14.039 9.433 0.570 242 2HZ LYS 31 HZ2 LYS 31 -13.729 10.583 1.780 243 3HZ LYS 31 HZ1 LYS 31 -12.794 9.168 1.694 244 H GLY 32 HN GLY 32 -10.905 6.592 0.077 245 1HA GLY 32 HA2 GLY 32 -8.581 5.689 1.633 246 2HA GLY 32 HA1 GLY 32 -8.592 7.003 0.461 247 H THR 33 HN THR 33 -7.290 7.343 2.841 248 HA THR 33 HA THR 33 -9.004 9.397 4.165 249 HB THR 33 HB THR 33 -7.870 8.649 6.379 250 HG1 THR 33 HG1 THR 33 -7.338 6.293 6.005 251 1HG2 THR 33 HG23 THR 33 -10.115 7.486 4.954 252 2HG2 THR 33 HG22 THR 33 -9.269 6.228 5.849 253 3HG2 THR 33 HG21 THR 33 -9.896 7.642 6.694 254 H GLY 34 HN GLY 34 -6.609 9.204 2.235 255 1HA GLY 34 HA2 GLY 34 -4.519 10.598 3.780 256 2HA GLY 34 HA1 GLY 34 -4.415 10.143 2.082 257 H VAL 35 HN VAL 35 -3.554 12.407 1.970 258 HA VAL 35 HA VAL 35 -5.308 14.653 2.384 259 HB VAL 35 HB VAL 35 -2.843 14.330 0.656 260 1HG1 VAL 35 HG12 VAL 35 -4.702 16.626 1.141 261 2HG1 VAL 35 HG11 VAL 35 -2.976 16.970 1.075 262 3HG1 VAL 35 HG13 VAL 35 -3.778 16.224 -0.303 263 1HG2 VAL 35 HG23 VAL 35 -2.839 14.160 3.279 264 2HG2 VAL 35 HG22 VAL 35 -1.650 15.190 2.489 265 3HG2 VAL 35 HG21 VAL 35 -3.088 15.902 3.214 266 H GLY 36 HN GLY 36 -6.608 15.759 0.945 267 1HA GLY 36 HA2 GLY 36 -7.945 16.086 -0.961 268 2HA GLY 36 HA1 GLY 36 -6.729 15.193 -1.871 269 H GLY 37 HN GLY 37 -7.430 13.173 0.542 270 1HA GLY 37 HA2 GLY 37 -8.991 11.414 0.852 271 2HA GLY 37 HA1 GLY 37 -10.007 12.143 -0.391 272 NH1 ARG 38 NH1 ARG 38 -7.927 9.900 -6.332 273 NH2 ARG 38 NH2 ARG 38 -6.033 9.050 -7.286 274 H ARG 38 HN ARG 38 -6.625 11.066 -0.508 275 HA ARG 38 HA ARG 38 -7.241 9.578 -2.989 276 1HB ARG 38 HB2 ARG 38 -4.678 10.325 -1.582 277 2HB ARG 38 HB1 ARG 38 -4.701 9.217 -2.950 278 1HG ARG 38 HG2 ARG 38 -6.247 11.716 -3.335 279 2HG ARG 38 HG1 ARG 38 -4.505 11.931 -3.200 280 1HD ARG 38 HD2 ARG 38 -5.323 11.523 -5.565 281 2HD ARG 38 HD1 ARG 38 -4.105 10.374 -5.016 282 HE ARG 38 HE ARG 38 -6.228 8.934 -4.408 283 1HH1 ARG 38 HH11 ARG 38 -8.394 10.253 -5.520 284 2HH1 ARG 38 HH12 ARG 38 -8.415 9.842 -7.202 285 1HH2 ARG 38 HH21 ARG 38 -5.079 8.765 -7.189 286 2HH2 ARG 38 HH22 ARG 38 -6.488 8.977 -8.173 287 H LEU 39 HN LEU 39 -6.521 7.362 -3.260 288 HA LEU 39 HA LEU 39 -7.156 5.743 -0.902 289 1HB LEU 39 HB2 LEU 39 -7.874 5.223 -3.293 290 2HB LEU 39 HB1 LEU 39 -6.206 4.749 -3.593 291 HG LEU 39 HG LEU 39 -6.652 3.367 -1.310 292 1HD1 LEU 39 HD11 LEU 39 -9.050 4.273 -1.347 293 2HD1 LEU 39 HD13 LEU 39 -9.309 3.254 -2.760 294 3HD1 LEU 39 HD12 LEU 39 -8.895 2.524 -1.212 295 1HD2 LEU 39 HD23 LEU 39 -7.250 2.648 -4.187 296 2HD2 LEU 39 HD22 LEU 39 -5.812 2.261 -3.246 297 3HD2 LEU 39 HD21 LEU 39 -7.335 1.448 -2.902 298 H THR 40 HN THR 40 -5.674 5.170 0.550 299 HA THR 40 HA THR 40 -2.806 5.221 -0.214 300 HB THR 40 HB THR 40 -2.340 5.345 2.152 301 HG1 THR 40 HG1 THR 40 -3.537 3.970 3.231 302 1HG2 THR 40 HG23 THR 40 -3.930 7.257 1.078 303 2HG2 THR 40 HG22 THR 40 -5.056 6.600 2.262 304 3HG2 THR 40 HG21 THR 40 -3.510 7.261 2.788 305 NH1 ARG 41 NH1 ARG 41 3.047 -1.334 2.616 306 NH2 ARG 41 NH2 ARG 41 1.997 -1.837 4.581 307 H ARG 41 HN ARG 41 -2.427 3.357 2.187 308 HA ARG 41 HA ARG 41 -3.041 0.787 0.770 309 1HB ARG 41 HB2 ARG 41 -0.652 1.331 0.575 310 2HB ARG 41 HB1 ARG 41 -0.542 1.504 2.323 311 1HG ARG 41 HG2 ARG 41 -1.759 -1.039 1.501 312 2HG ARG 41 HG1 ARG 41 -0.108 -0.848 0.919 313 1HD ARG 41 HD2 ARG 41 -0.903 -0.323 3.798 314 2HD ARG 41 HD1 ARG 41 -0.317 -1.888 3.238 315 HE ARG 41 HE ARG 41 1.316 0.611 3.013 316 1HH1 ARG 41 HH11 ARG 41 3.064 -0.811 1.763 317 2HH1 ARG 41 HH12 ARG 41 3.785 -1.976 2.823 318 1HH2 ARG 41 HH21 ARG 41 1.227 -1.692 5.202 319 2HH2 ARG 41 HH22 ARG 41 2.718 -2.487 4.822 320 H GLU 42 HN GLU 42 -2.948 2.566 3.730 321 HA GLU 42 HA GLU 42 -3.376 0.230 5.440 322 1HB GLU 42 HB2 GLU 42 -2.327 2.568 6.035 323 2HB GLU 42 HB1 GLU 42 -4.003 3.036 6.295 324 1HG GLU 42 HG2 GLU 42 -4.120 0.805 7.690 325 2HG GLU 42 HG1 GLU 42 -2.367 0.974 7.756 326 H ASP 43 HN ASP 43 -5.285 1.728 3.249 327 HA ASP 43 HA ASP 43 -7.772 1.578 4.859 328 1HB ASP 43 HB2 ASP 43 -7.158 2.610 2.087 329 2HB ASP 43 HB1 ASP 43 -8.805 2.456 2.692 330 H VAL 44 HN VAL 44 -6.635 0.391 1.696 331 HA VAL 44 HA VAL 44 -8.733 -1.488 1.305 332 HB VAL 44 HB VAL 44 -5.903 -1.904 0.340 333 1HG1 VAL 44 HG13 VAL 44 -7.734 -3.608 -0.101 334 2HG1 VAL 44 HG12 VAL 44 -8.582 -2.362 -1.010 335 3HG1 VAL 44 HG11 VAL 44 -7.006 -2.930 -1.554 336 1HG2 VAL 44 HG23 VAL 44 -7.999 0.080 -0.588 337 2HG2 VAL 44 HG22 VAL 44 -6.340 0.419 -0.105 338 3HG2 VAL 44 HG21 VAL 44 -6.661 -0.437 -1.610 339 H GLU 45 HN GLU 45 -5.601 -1.811 2.902 340 HA GLU 45 HA GLU 45 -5.685 -4.618 3.359 341 1HB GLU 45 HB2 GLU 45 -3.615 -3.597 3.800 342 2HB GLU 45 HB1 GLU 45 -4.345 -2.324 4.769 343 1HG GLU 45 HG2 GLU 45 -4.657 -3.735 6.623 344 2HG GLU 45 HG1 GLU 45 -4.588 -5.198 5.642 345 H LYS 46 HN LYS 46 -6.709 -1.940 5.466 346 HA LYS 46 HA LYS 46 -7.696 -3.535 7.598 347 1HB LYS 46 HB2 LYS 46 -7.453 -1.190 7.968 348 2HB LYS 46 HB1 LYS 46 -8.487 -0.797 6.599 349 1HG LYS 46 HG2 LYS 46 -10.445 -1.501 7.723 350 2HG LYS 46 HG1 LYS 46 -9.538 -2.439 8.903 351 1HD LYS 46 HD2 LYS 46 -10.373 -0.329 9.897 352 2HD LYS 46 HD1 LYS 46 -8.613 -0.355 9.858 353 1HE LYS 46 HE2 LYS 46 -8.516 1.136 8.022 354 2HE LYS 46 HE1 LYS 46 -10.197 0.852 7.588 355 1HZ LYS 46 HZ1 LYS 46 -10.250 1.795 10.169 356 2HZ LYS 46 HZ3 LYS 46 -9.105 2.763 9.373 357 3HZ LYS 46 HZ2 LYS 46 -10.685 2.640 8.762 358 H HIS 47 HN HIS 47 -8.868 -3.159 4.434 359 HA HIS 47 HA HIS 47 -11.632 -3.942 5.182 360 1HB HIS 47 HB2 HIS 47 -11.768 -2.339 3.500 361 2HB HIS 47 HB1 HIS 47 -10.320 -2.925 2.686 362 HD1 HIS 47 HD1 HIS 47 -13.893 -3.459 2.797 363 HD2 HIS 47 HD2 HIS 47 -10.695 -5.320 1.132 364 HE1 HIS 47 HE1 HIS 47 -14.841 -5.003 1.181 365 H LEU 48 HN LEU 48 -8.697 -5.355 4.272 366 HA LEU 48 HA LEU 48 -9.901 -7.684 2.939 367 1HB LEU 48 HB2 LEU 48 -7.118 -6.812 3.624 368 2HB LEU 48 HB1 LEU 48 -7.416 -8.507 3.260 369 HG LEU 48 HG LEU 48 -8.559 -6.423 1.427 370 1HD1 LEU 48 HD12 LEU 48 -5.664 -7.129 1.781 371 2HD1 LEU 48 HD11 LEU 48 -6.270 -6.877 0.147 372 3HD1 LEU 48 HD13 LEU 48 -6.387 -5.586 1.338 373 1HD2 LEU 48 HD21 LEU 48 -8.777 -9.083 1.425 374 2HD2 LEU 48 HD23 LEU 48 -8.635 -8.187 -0.085 375 3HD2 LEU 48 HD22 LEU 48 -7.221 -8.976 0.606 376 H ALA 49 HN ALA 49 -7.357 -8.233 5.203 377 HA ALA 49 HA ALA 49 -8.685 -10.397 6.487 378 1HB ALA 49 HB2 ALA 49 -6.204 -8.846 6.924 379 2HB ALA 49 HB1 ALA 49 -6.844 -9.660 8.349 380 3HB ALA 49 HB3 ALA 49 -6.450 -10.589 6.905 381 H LYS 50 HN LYS 50 -9.426 -10.552 8.697 382 HA LYS 50 HA LYS 50 -10.917 -8.120 9.500 383 1HB LYS 50 HB2 LYS 50 -12.064 -10.347 9.314 384 2HB LYS 50 HB1 LYS 50 -11.073 -10.917 10.652 385 1HG LYS 50 HG2 LYS 50 -12.567 -10.019 12.087 386 2HG LYS 50 HG1 LYS 50 -12.152 -8.424 11.471 387 1HD LYS 50 HD2 LYS 50 -14.544 -8.734 11.193 388 2HD LYS 50 HD1 LYS 50 -13.802 -8.796 9.598 389 1HE LYS 50 HE2 LYS 50 -13.706 -11.439 10.602 390 2HE LYS 50 HE1 LYS 50 -15.319 -10.842 10.971 391 1HZ LYS 50 HZ1 LYS 50 -14.450 -10.135 8.338 392 2HZ LYS 50 HZ3 LYS 50 -14.493 -11.816 8.581 393 3HZ LYS 50 HZ2 LYS 50 -15.888 -10.884 8.843 394 H ALA 51 HN ALA 51 -8.320 -10.184 10.565 395 HA ALA 51 HA ALA 51 -8.182 -9.437 13.298 396 1HB ALA 51 HB3 ALA 51 -6.763 -11.137 11.814 397 2HB ALA 51 HB2 ALA 51 -5.645 -9.778 11.761 398 3HB ALA 51 HB1 ALA 51 -6.115 -10.470 13.310 Raw file had 398 H/Q atoms Start of MODEL 55 1 OH TYR 1 OH TYR 1 28.904 5.508 -8.059 2 1H TYR 1 HT3 TYR 1 34.000 4.685 -1.413 3 2H TYR 1 HT2 TYR 1 34.342 3.488 -2.569 4 3H TYR 1 HT1 TYR 1 34.648 5.121 -2.922 5 HA TYR 1 HA TYR 1 32.540 5.559 -3.468 6 1HB TYR 1 HB2 TYR 1 33.266 3.157 -4.443 7 2HB TYR 1 HB1 TYR 1 31.862 2.662 -3.499 8 HD1 TYR 1 HD2 TYR 1 32.874 5.370 -5.889 9 HD2 TYR 1 HD1 TYR 1 29.759 2.816 -4.521 10 HE1 TYR 1 HE2 TYR 1 31.394 6.238 -7.639 11 HE2 TYR 1 HE1 TYR 1 28.279 3.685 -6.272 12 HH TYR 1 HH TYR 1 29.299 5.304 -8.909 13 H ALA 2 HN ALA 2 30.131 4.964 -3.090 14 HA ALA 2 HA ALA 2 29.755 4.921 -0.151 15 1HB ALA 2 HB2 ALA 2 27.965 5.658 -2.469 16 2HB ALA 2 HB1 ALA 2 27.358 5.528 -0.821 17 3HB ALA 2 HB3 ALA 2 28.600 6.714 -1.211 18 H SER 3 HN SER 3 28.528 3.400 0.919 19 HA SER 3 HA SER 3 28.341 0.782 -0.304 20 1HB SER 3 HB2 SER 3 27.931 1.948 2.363 21 2HB SER 3 HB1 SER 3 26.818 0.616 1.993 22 HG SER 3 HG1 SER 3 28.743 -0.469 1.126 23 H LEU 4 HN LEU 4 26.412 -0.442 -0.658 24 HA LEU 4 HA LEU 4 24.176 1.258 -1.608 25 1HB LEU 4 HB2 LEU 4 24.491 -1.727 -1.958 26 2HB LEU 4 HB1 LEU 4 23.483 -0.633 -2.900 27 HG LEU 4 HG LEU 4 26.001 0.505 -3.130 28 1HD1 LEU 4 HD11 LEU 4 26.846 -1.656 -2.040 29 2HD1 LEU 4 HD13 LEU 4 26.321 -2.485 -3.502 30 3HD1 LEU 4 HD12 LEU 4 27.571 -1.249 -3.591 31 1HD2 LEU 4 HD22 LEU 4 24.486 -1.443 -4.890 32 2HD2 LEU 4 HD21 LEU 4 24.484 0.315 -4.988 33 3HD2 LEU 4 HD23 LEU 4 25.926 -0.589 -5.437 34 H GLU 5 HN GLU 5 24.832 0.334 1.273 35 HA GLU 5 HA GLU 5 22.016 -0.317 1.935 36 1HB GLU 5 HB2 GLU 5 22.770 -2.109 3.508 37 2HB GLU 5 HB1 GLU 5 23.071 -2.505 1.818 38 1HG GLU 5 HG2 GLU 5 25.330 -1.038 2.786 39 2HG GLU 5 HG1 GLU 5 24.976 -2.313 3.950 40 H GLU 6 HN GLU 6 23.305 2.116 2.260 41 HA GLU 6 HA GLU 6 24.492 2.428 4.865 42 1HB GLU 6 HB2 GLU 6 23.143 4.391 3.002 43 2HB GLU 6 HB1 GLU 6 23.919 4.869 4.507 44 1HG GLU 6 HG2 GLU 6 25.511 3.121 2.693 45 2HG GLU 6 HG1 GLU 6 25.252 4.779 2.157 46 H GLN 7 HN GLN 7 21.193 2.756 3.646 47 HA GLN 7 HA GLN 7 20.063 2.137 6.235 48 1HB GLN 7 HB2 GLN 7 20.861 4.724 6.111 49 2HB GLN 7 HB1 GLN 7 19.235 4.873 5.454 50 1HG GLN 7 HG2 GLN 7 18.384 3.576 7.441 51 2HG GLN 7 HG1 GLN 7 20.010 3.634 8.116 52 1HE2 GLN 7 HE22 GLN 7 19.856 7.145 8.840 53 2HE2 GLN 7 HE21 GLN 7 20.930 5.887 8.462 54 H ASN 8 HN ASN 8 17.658 2.317 6.197 55 HA ASN 8 HA ASN 8 16.217 2.867 3.788 56 1HB ASN 8 HB2 ASN 8 15.716 0.214 3.561 57 2HB ASN 8 HB1 ASN 8 16.945 1.045 2.610 58 1HD2 ASN 8 HD22 ASN 8 18.445 -0.734 5.991 59 2HD2 ASN 8 HD21 ASN 8 17.093 0.285 6.106 60 H ASN 9 HN ASN 9 14.476 3.589 4.869 61 HA ASN 9 HA ASN 9 13.442 2.047 7.176 62 1HB ASN 9 HB2 ASN 9 12.455 4.666 6.014 63 2HB ASN 9 HB1 ASN 9 12.001 3.974 7.568 64 1HD2 ASN 9 HD22 ASN 9 15.890 5.286 7.196 65 2HD2 ASN 9 HD21 ASN 9 15.137 4.549 5.865 66 H ASP 10 HN ASP 10 10.778 2.467 7.092 67 HA ASP 10 HA ASP 10 9.956 0.642 4.929 68 1HB ASP 10 HB2 ASP 10 8.040 1.809 6.915 69 2HB ASP 10 HB1 ASP 10 8.068 0.194 6.213 70 H ALA 11 HN ALA 11 8.033 1.094 3.635 71 HA ALA 11 HA ALA 11 6.945 3.755 3.426 72 1HB ALA 11 HB3 ALA 11 9.368 3.919 2.481 73 2HB ALA 11 HB2 ALA 11 8.712 3.056 1.094 74 3HB ALA 11 HB1 ALA 11 8.054 4.625 1.548 75 H LEU 12 HN LEU 12 5.956 3.938 1.014 76 HA LEU 12 HA LEU 12 3.870 2.129 0.790 77 1HB LEU 12 HB2 LEU 12 5.341 3.520 -1.462 78 2HB LEU 12 HB1 LEU 12 3.769 2.750 -1.631 79 HG LEU 12 HG LEU 12 4.052 4.672 0.624 80 1HD1 LEU 12 HD13 LEU 12 4.236 5.419 -2.292 81 2HD1 LEU 12 HD12 LEU 12 3.451 6.505 -1.149 82 3HD1 LEU 12 HD11 LEU 12 5.143 6.069 -0.930 83 1HD2 LEU 12 HD21 LEU 12 1.954 3.393 -0.055 84 2HD2 LEU 12 HD23 LEU 12 1.755 5.138 0.063 85 3HD2 LEU 12 HD22 LEU 12 1.922 4.377 -1.515 86 H SER 13 HN SER 13 3.471 0.267 -0.512 87 HA SER 13 HA SER 13 5.878 -1.404 -0.818 88 1HB SER 13 HB2 SER 13 4.512 -3.221 -0.431 89 2HB SER 13 HB1 SER 13 3.410 -1.985 0.212 90 HG SER 13 HG1 SER 13 2.183 -2.668 -1.375 91 HA PRO 14 HA PRO 14 5.946 -1.076 -5.247 92 1HB PRO 14 HB2 PRO 14 6.470 -3.801 -5.843 93 2HB PRO 14 HB1 PRO 14 7.650 -2.499 -5.691 94 1HG PRO 14 HG2 PRO 14 7.101 -4.690 -3.819 95 2HG PRO 14 HG1 PRO 14 8.429 -3.531 -3.790 96 1HD PRO 14 HD1 PRO 14 6.170 -3.571 -2.047 97 2HD PRO 14 HD2 PRO 14 7.405 -2.303 -2.173 98 H ALA 15 HN ALA 15 4.372 -4.030 -4.061 99 HA ALA 15 HA ALA 15 2.723 -4.490 -6.339 100 1HB ALA 15 HB3 ALA 15 3.195 -5.797 -3.974 101 2HB ALA 15 HB2 ALA 15 1.539 -5.241 -3.757 102 3HB ALA 15 HB1 ALA 15 1.954 -6.250 -5.139 103 H ILE 16 HN ILE 16 2.548 -2.039 -3.985 104 HA ILE 16 HA ILE 16 -0.155 -1.552 -3.575 105 HB ILE 16 HB ILE 16 1.803 -0.124 -2.806 106 1HG1 ILE 16 HG12 ILE 16 -0.598 1.279 -4.029 107 2HG1 ILE 16 HG11 ILE 16 -0.561 0.517 -2.444 108 1HG2 ILE 16 HG21 ILE 16 2.356 0.136 -5.445 109 2HG2 ILE 16 HG23 ILE 16 1.404 1.596 -5.198 110 3HG2 ILE 16 HG22 ILE 16 2.858 1.323 -4.244 111 1HD1 ILE 16 HD2 ILE 16 1.506 2.078 -2.025 112 2HD1 ILE 16 HD1 ILE 16 0.861 3.006 -3.376 113 3HD1 ILE 16 HD3 ILE 16 -0.112 2.767 -1.927 114 NH1 ARG 17 NH2 ARG 17 3.267 1.236 -11.992 115 NH2 ARG 17 NH1 ARG 17 4.959 2.044 -10.684 116 H ARG 17 HN ARG 17 1.516 -1.564 -6.562 117 HA ARG 17 HA ARG 17 -0.639 -0.065 -7.943 118 1HB ARG 17 HB2 ARG 17 1.969 -1.242 -8.933 119 2HB ARG 17 HB1 ARG 17 0.820 -0.391 -9.959 120 1HG ARG 17 HG2 ARG 17 1.417 1.648 -9.134 121 2HG ARG 17 HG1 ARG 17 1.505 1.054 -7.480 122 1HD ARG 17 HD2 ARG 17 3.738 1.768 -8.431 123 2HD ARG 17 HD1 ARG 17 3.704 0.095 -7.879 124 HE ARG 17 HE ARG 17 3.714 -0.626 -10.186 125 1HH1 ARG 17 HH21 ARG 17 2.521 0.583 -12.119 126 2HH1 ARG 17 HH22 ARG 17 3.474 1.905 -12.705 127 1HH2 ARG 17 HH11 ARG 17 5.479 1.998 -9.832 128 2HH2 ARG 17 HH12 ARG 17 5.193 2.727 -11.376 129 NH1 ARG 18 NH1 ARG 18 3.759 -7.144 -13.057 130 NH2 ARG 18 NH2 ARG 18 5.019 -5.276 -12.676 131 H ARG 18 HN ARG 18 0.773 -3.293 -7.783 132 HA ARG 18 HA ARG 18 -1.311 -4.307 -9.641 133 1HB ARG 18 HB2 ARG 18 1.085 -5.684 -8.403 134 2HB ARG 18 HB1 ARG 18 -0.007 -6.412 -9.576 135 1HG ARG 18 HG2 ARG 18 0.549 -4.367 -11.069 136 2HG ARG 18 HG1 ARG 18 1.900 -4.102 -9.973 137 1HD ARG 18 HD2 ARG 18 2.687 -6.421 -10.404 138 2HD ARG 18 HD1 ARG 18 1.351 -6.655 -11.530 139 HE ARG 18 HE ARG 18 2.565 -4.424 -12.548 140 1HH1 ARG 18 HH11 ARG 18 2.869 -7.600 -13.016 141 2HH1 ARG 18 HH12 ARG 18 4.556 -7.632 -13.413 142 1HH2 ARG 18 HH21 ARG 18 5.074 -4.333 -12.351 143 2HH2 ARG 18 HH22 ARG 18 5.837 -5.733 -13.026 144 H LEU 19 HN LEU 19 -1.242 -3.617 -6.504 145 HA LEU 19 HA LEU 19 -2.127 -6.083 -5.280 146 1HB LEU 19 HB2 LEU 19 -1.197 -3.997 -4.110 147 2HB LEU 19 HB1 LEU 19 -2.804 -3.307 -4.308 148 HG LEU 19 HG LEU 19 -3.482 -5.725 -3.299 149 1HD1 LEU 19 HD13 LEU 19 -1.073 -6.374 -3.100 150 2HD1 LEU 19 HD12 LEU 19 -0.827 -5.020 -2.003 151 3HD1 LEU 19 HD11 LEU 19 -1.889 -6.346 -1.540 152 1HD2 LEU 19 HD21 LEU 19 -2.591 -3.287 -1.721 153 2HD2 LEU 19 HD23 LEU 19 -4.192 -3.549 -2.404 154 3HD2 LEU 19 HD22 LEU 19 -3.619 -4.571 -1.091 155 H LEU 20 HN LEU 20 -3.670 -3.599 -7.127 156 HA LEU 20 HA LEU 20 -6.380 -4.350 -6.287 157 1HB LEU 20 HB2 LEU 20 -5.212 -2.398 -8.242 158 2HB LEU 20 HB1 LEU 20 -6.918 -2.816 -8.349 159 HG LEU 20 HG LEU 20 -5.843 -2.157 -5.640 160 1HD1 LEU 20 HD11 LEU 20 -6.160 -0.203 -7.921 161 2HD1 LEU 20 HD13 LEU 20 -6.417 0.309 -6.256 162 3HD1 LEU 20 HD12 LEU 20 -4.848 -0.318 -6.752 163 1HD2 LEU 20 HD23 LEU 20 -8.211 -2.824 -6.049 164 2HD2 LEU 20 HD22 LEU 20 -8.094 -1.185 -5.413 165 3HD2 LEU 20 HD21 LEU 20 -8.396 -1.445 -7.129 166 H ALA 21 HN ALA 21 -4.265 -4.870 -9.056 167 HA ALA 21 HA ALA 21 -6.302 -6.319 -10.565 168 1HB ALA 21 HB3 ALA 21 -3.312 -6.031 -10.939 169 2HB ALA 21 HB2 ALA 21 -4.363 -6.882 -12.067 170 3HB ALA 21 HB1 ALA 21 -4.575 -5.154 -11.797 171 H GLU 22 HN GLU 22 -4.616 -7.088 -7.859 172 HA GLU 22 HA GLU 22 -4.172 -9.930 -8.594 173 1HB GLU 22 HB2 GLU 22 -2.478 -8.568 -7.261 174 2HB GLU 22 HB1 GLU 22 -3.620 -8.623 -5.925 175 1HG GLU 22 HG2 GLU 22 -2.193 -10.493 -5.562 176 2HG GLU 22 HG1 GLU 22 -3.642 -11.184 -6.287 177 H HIS 23 HN HIS 23 -5.992 -7.962 -6.273 178 HA HIS 23 HA HIS 23 -7.618 -10.369 -5.577 179 1HB HIS 23 HB2 HIS 23 -7.877 -7.761 -4.130 180 2HB HIS 23 HB1 HIS 23 -8.046 -9.402 -3.512 181 HD1 HIS 23 HD1 HIS 23 -5.500 -10.627 -4.035 182 HD2 HIS 23 HD2 HIS 23 -5.610 -6.687 -3.074 183 HE1 HIS 23 HE1 HIS 23 -3.268 -10.121 -3.227 184 H ASN 24 HN ASN 24 -7.685 -7.473 -7.353 185 HA ASN 24 HA ASN 24 -9.427 -6.333 -8.453 186 1HB ASN 24 HB2 ASN 24 -10.358 -9.190 -8.339 187 2HB ASN 24 HB1 ASN 24 -11.390 -7.949 -9.047 188 1HD2 ASN 24 HD22 ASN 24 -8.077 -9.221 -11.038 189 2HD2 ASN 24 HD21 ASN 24 -8.431 -9.791 -9.479 190 H LEU 25 HN LEU 25 -9.523 -5.453 -6.046 191 HA LEU 25 HA LEU 25 -12.095 -6.092 -4.744 192 1HB LEU 25 HB2 LEU 25 -9.655 -4.533 -4.020 193 2HB LEU 25 HB1 LEU 25 -11.170 -4.098 -3.238 194 HG LEU 25 HG LEU 25 -10.388 -6.997 -3.394 195 1HD1 LEU 25 HD11 LEU 25 -9.189 -4.863 -1.633 196 2HD1 LEU 25 HD13 LEU 25 -9.376 -6.505 -1.024 197 3HD1 LEU 25 HD12 LEU 25 -8.384 -6.201 -2.446 198 1HD2 LEU 25 HD21 LEU 25 -12.601 -5.796 -2.466 199 2HD2 LEU 25 HD23 LEU 25 -11.942 -7.233 -1.692 200 3HD2 LEU 25 HD22 LEU 25 -11.605 -5.640 -1.023 201 H ASP 26 HN ASP 26 -13.510 -4.254 -4.077 202 HA ASP 26 HA ASP 26 -13.910 -2.461 -6.404 203 1HB ASP 26 HB2 ASP 26 -16.057 -1.932 -4.939 204 2HB ASP 26 HB1 ASP 26 -15.963 -3.413 -5.888 205 H ALA 27 HN ALA 27 -11.995 -1.180 -5.749 206 HA ALA 27 HA ALA 27 -11.703 0.239 -3.349 207 1HB ALA 27 HB1 ALA 27 -10.920 0.749 -6.182 208 2HB ALA 27 HB3 ALA 27 -10.784 2.089 -5.047 209 3HB ALA 27 HB2 ALA 27 -9.905 0.592 -4.750 210 H SER 28 HN SER 28 -13.906 0.807 -5.998 211 HA SER 28 HA SER 28 -14.694 3.467 -5.438 212 1HB SER 28 HB2 SER 28 -16.000 1.114 -6.744 213 2HB SER 28 HB1 SER 28 -17.017 2.507 -6.328 214 HG SER 28 HG1 SER 28 -15.073 3.718 -7.228 215 H ALA 29 HN ALA 29 -15.545 0.456 -3.874 216 HA ALA 29 HA ALA 29 -17.693 1.618 -2.282 217 1HB ALA 29 HB3 ALA 29 -16.167 -0.986 -2.069 218 2HB ALA 29 HB2 ALA 29 -17.505 -0.554 -1.008 219 3HB ALA 29 HB1 ALA 29 -17.779 -0.749 -2.737 220 H ILE 30 HN ILE 30 -14.293 0.815 -1.761 221 HA ILE 30 HA ILE 30 -14.308 1.605 1.030 222 HB ILE 30 HB ILE 30 -11.982 1.340 -0.890 223 1HG1 ILE 30 HG12 ILE 30 -13.535 -0.710 -0.497 224 2HG1 ILE 30 HG11 ILE 30 -11.809 -0.938 -0.292 225 1HG2 ILE 30 HG23 ILE 30 -12.205 1.900 2.028 226 2HG2 ILE 30 HG22 ILE 30 -10.946 0.771 1.538 227 3HG2 ILE 30 HG21 ILE 30 -10.973 2.399 0.878 228 1HD1 ILE 30 HD1 ILE 30 -13.316 -0.119 2.154 229 2HD1 ILE 30 HD3 ILE 30 -13.619 -1.739 1.555 230 3HD1 ILE 30 HD2 ILE 30 -11.986 -1.253 1.985 231 H LYS 31 HN LYS 31 -13.405 3.490 1.943 232 HA LYS 31 HA LYS 31 -13.743 5.874 0.244 233 1HB LYS 31 HB2 LYS 31 -13.041 5.667 3.183 234 2HB LYS 31 HB1 LYS 31 -13.538 7.127 2.335 235 1HG LYS 31 HG2 LYS 31 -15.709 6.053 1.783 236 2HG LYS 31 HG1 LYS 31 -15.210 4.613 2.664 237 1HD LYS 31 HD2 LYS 31 -15.785 5.548 4.639 238 2HD LYS 31 HD1 LYS 31 -14.823 6.981 4.295 239 1HE LYS 31 HE2 LYS 31 -17.271 7.475 4.581 240 2HE LYS 31 HE1 LYS 31 -16.643 7.962 3.012 241 1HZ LYS 31 HZ1 LYS 31 -17.934 5.340 3.454 242 2HZ LYS 31 HZ3 LYS 31 -18.812 6.726 3.016 243 3HZ LYS 31 HZ2 LYS 31 -17.613 6.118 1.979 244 H GLY 32 HN GLY 32 -11.940 7.600 1.526 245 1HA GLY 32 HA2 GLY 32 -9.246 6.454 1.187 246 2HA GLY 32 HA1 GLY 32 -9.703 7.670 -0.003 247 H THR 33 HN THR 33 -7.563 7.920 1.857 248 HA THR 33 HA THR 33 -8.452 10.398 3.222 249 HB THR 33 HB THR 33 -7.576 9.742 5.386 250 HG1 THR 33 HG1 THR 33 -6.109 8.230 3.732 251 1HG2 THR 33 HG22 THR 33 -9.770 8.578 4.753 252 2HG2 THR 33 HG21 THR 33 -8.798 7.200 4.247 253 3HG2 THR 33 HG23 THR 33 -8.796 7.708 5.934 254 H GLY 34 HN GLY 34 -6.835 9.891 0.885 255 1HA GLY 34 HA2 GLY 34 -4.076 10.491 1.795 256 2HA GLY 34 HA1 GLY 34 -4.549 10.110 0.142 257 H VAL 35 HN VAL 35 -3.282 12.001 -0.444 258 HA VAL 35 HA VAL 35 -3.838 14.644 0.434 259 HB VAL 35 HB VAL 35 -2.963 13.800 -2.340 260 1HG1 VAL 35 HG13 VAL 35 -2.568 16.346 -0.728 261 2HG1 VAL 35 HG12 VAL 35 -1.848 16.028 -2.303 262 3HG1 VAL 35 HG11 VAL 35 -3.596 16.174 -2.147 263 1HG2 VAL 35 HG22 VAL 35 -1.384 14.274 0.212 264 2HG2 VAL 35 HG21 VAL 35 -1.527 12.753 -0.663 265 3HG2 VAL 35 HG23 VAL 35 -0.659 14.104 -1.384 266 H GLY 36 HN GLY 36 -6.124 14.805 0.620 267 1HA GLY 36 HA2 GLY 36 -8.049 15.896 -0.293 268 2HA GLY 36 HA1 GLY 36 -7.404 15.625 -1.909 269 H GLY 37 HN GLY 37 -6.921 12.735 -0.807 270 1HA GLY 37 HA2 GLY 37 -8.969 11.189 -0.138 271 2HA GLY 37 HA1 GLY 37 -9.591 11.762 -1.682 272 NH1 ARG 38 NH2 ARG 38 0.417 9.903 -3.353 273 NH2 ARG 38 NH1 ARG 38 0.109 8.366 -1.690 274 H ARG 38 HN ARG 38 -6.383 11.710 -2.150 275 HA ARG 38 HA ARG 38 -6.267 9.653 -4.002 276 1HB ARG 38 HB2 ARG 38 -4.441 11.342 -3.360 277 2HB ARG 38 HB1 ARG 38 -3.962 10.181 -2.127 278 1HG ARG 38 HG2 ARG 38 -3.840 8.434 -3.972 279 2HG ARG 38 HG1 ARG 38 -4.047 9.747 -5.126 280 1HD ARG 38 HD2 ARG 38 -1.740 9.767 -5.024 281 2HD ARG 38 HD1 ARG 38 -2.055 10.800 -3.631 282 HE ARG 38 HE ARG 38 -2.016 7.997 -2.889 283 1HH1 ARG 38 HH21 ARG 38 0.052 10.392 -4.145 284 2HH1 ARG 38 HH22 ARG 38 1.351 10.082 -3.041 285 1HH2 ARG 38 HH11 ARG 38 -0.487 7.705 -1.235 286 2HH2 ARG 38 HH12 ARG 38 1.037 8.520 -1.350 287 H LEU 39 HN LEU 39 -7.155 7.693 -3.615 288 HA LEU 39 HA LEU 39 -7.301 6.282 -1.208 289 1HB LEU 39 HB2 LEU 39 -8.424 5.635 -3.357 290 2HB LEU 39 HB1 LEU 39 -6.875 5.046 -3.942 291 HG LEU 39 HG LEU 39 -6.765 3.477 -1.991 292 1HD1 LEU 39 HD11 LEU 39 -9.321 4.899 -1.346 293 2HD1 LEU 39 HD13 LEU 39 -9.236 3.178 -0.994 294 3HD1 LEU 39 HD12 LEU 39 -8.080 4.283 -0.261 295 1HD2 LEU 39 HD22 LEU 39 -7.701 2.760 -4.182 296 2HD2 LEU 39 HD21 LEU 39 -8.477 1.926 -2.839 297 3HD2 LEU 39 HD23 LEU 39 -9.303 3.257 -3.644 298 H THR 40 HN THR 40 -5.834 5.382 0.091 299 HA THR 40 HA THR 40 -3.065 4.982 -0.953 300 HB THR 40 HB THR 40 -2.321 5.206 1.366 301 HG1 THR 40 HG1 THR 40 -5.090 5.334 1.981 302 1HG2 THR 40 HG22 THR 40 -3.432 7.311 0.095 303 2HG2 THR 40 HG21 THR 40 -4.609 7.141 1.394 304 3HG2 THR 40 HG23 THR 40 -2.913 7.429 1.773 305 NH1 ARG 41 NH1 ARG 41 0.951 -0.730 3.960 306 NH2 ARG 41 NH2 ARG 41 1.036 -2.946 3.413 307 H ARG 41 HN ARG 41 -2.079 3.241 0.904 308 HA ARG 41 HA ARG 41 -3.510 0.740 0.168 309 1HB ARG 41 HB2 ARG 41 -0.981 1.171 -0.230 310 2HB ARG 41 HB1 ARG 41 -0.812 0.876 1.497 311 1HG ARG 41 HG2 ARG 41 -2.398 -1.226 0.801 312 2HG ARG 41 HG1 ARG 41 -1.482 -1.020 -0.687 313 1HD ARG 41 HD2 ARG 41 -0.143 -2.489 0.617 314 2HD ARG 41 HD1 ARG 41 0.609 -0.912 0.848 315 HE ARG 41 HE ARG 41 -1.425 -1.550 2.855 316 1HH1 ARG 41 HH11 ARG 41 0.517 0.164 3.847 317 2HH1 ARG 41 HH12 ARG 41 1.729 -0.833 4.579 318 1HH2 ARG 41 HH21 ARG 41 0.666 -3.715 2.890 319 2HH2 ARG 41 HH22 ARG 41 1.816 -3.087 4.023 320 H GLU 42 HN GLU 42 -3.243 2.851 2.743 321 HA GLU 42 HA GLU 42 -3.405 0.813 4.861 322 1HB GLU 42 HB2 GLU 42 -2.478 3.364 4.852 323 2HB GLU 42 HB1 GLU 42 -4.101 3.621 5.483 324 1HG GLU 42 HG2 GLU 42 -3.650 1.746 7.136 325 2HG GLU 42 HG1 GLU 42 -1.973 1.765 6.595 326 H ASP 43 HN ASP 43 -5.532 2.138 2.672 327 HA ASP 43 HA ASP 43 -7.859 2.046 4.513 328 1HB ASP 43 HB2 ASP 43 -7.636 2.850 1.600 329 2HB ASP 43 HB1 ASP 43 -9.123 2.909 2.543 330 H VAL 44 HN VAL 44 -6.735 0.564 1.488 331 HA VAL 44 HA VAL 44 -8.930 -1.294 1.294 332 HB VAL 44 HB VAL 44 -6.137 -1.448 0.129 333 1HG1 VAL 44 HG11 VAL 44 -8.632 -3.090 -0.192 334 2HG1 VAL 44 HG13 VAL 44 -7.591 -2.846 -1.592 335 3HG1 VAL 44 HG12 VAL 44 -6.953 -3.618 -0.144 336 1HG2 VAL 44 HG23 VAL 44 -7.442 0.572 -0.524 337 2HG2 VAL 44 HG22 VAL 44 -7.209 -0.520 -1.884 338 3HG2 VAL 44 HG21 VAL 44 -8.759 -0.469 -1.052 339 H GLU 45 HN GLU 45 -5.970 -1.263 3.084 340 HA GLU 45 HA GLU 45 -5.749 -4.096 3.548 341 1HB GLU 45 HB2 GLU 45 -4.313 -1.777 4.266 342 2HB GLU 45 HB1 GLU 45 -4.777 -2.547 5.780 343 1HG GLU 45 HG2 GLU 45 -3.880 -4.712 4.920 344 2HG GLU 45 HG1 GLU 45 -3.350 -3.886 3.457 345 H LYS 46 HN LYS 46 -7.399 -1.481 5.245 346 HA LYS 46 HA LYS 46 -8.275 -3.189 7.435 347 1HB LYS 46 HB2 LYS 46 -9.023 -0.412 6.521 348 2HB LYS 46 HB1 LYS 46 -9.834 -1.196 7.872 349 1HG LYS 46 HG2 LYS 46 -7.898 -1.226 9.189 350 2HG LYS 46 HG1 LYS 46 -6.829 -1.129 7.795 351 1HD LYS 46 HD2 LYS 46 -7.539 1.199 7.395 352 2HD LYS 46 HD1 LYS 46 -8.645 1.106 8.762 353 1HE LYS 46 HE2 LYS 46 -6.047 0.234 9.625 354 2HE LYS 46 HE1 LYS 46 -5.872 1.777 8.799 355 1HZ LYS 46 HZ3 LYS 46 -7.700 2.624 10.209 356 2HZ LYS 46 HZ2 LYS 46 -7.661 1.167 11.081 357 3HZ LYS 46 HZ1 LYS 46 -6.306 2.192 11.080 358 H HIS 47 HN HIS 47 -8.897 -4.366 4.968 359 HA HIS 47 HA HIS 47 -11.836 -4.560 5.254 360 1HB HIS 47 HB2 HIS 47 -11.002 -2.871 3.371 361 2HB HIS 47 HB1 HIS 47 -10.805 -4.364 2.458 362 HD1 HIS 47 HD1 HIS 47 -13.477 -2.714 4.443 363 HD2 HIS 47 HD2 HIS 47 -13.120 -5.302 1.337 364 HE1 HIS 47 HE1 HIS 47 -15.751 -3.094 3.682 365 H LEU 48 HN LEU 48 -8.857 -5.744 3.811 366 HA LEU 48 HA LEU 48 -9.971 -8.251 2.893 367 1HB LEU 48 HB2 LEU 48 -7.205 -7.169 3.302 368 2HB LEU 48 HB1 LEU 48 -7.421 -8.892 3.019 369 HG LEU 48 HG LEU 48 -8.884 -6.998 1.222 370 1HD1 LEU 48 HD13 LEU 48 -5.902 -7.368 1.349 371 2HD1 LEU 48 HD12 LEU 48 -6.676 -7.186 -0.223 372 3HD1 LEU 48 HD11 LEU 48 -6.825 -5.913 0.986 373 1HD2 LEU 48 HD21 LEU 48 -9.109 -9.485 1.078 374 2HD2 LEU 48 HD23 LEU 48 -8.442 -8.790 -0.397 375 3HD2 LEU 48 HD22 LEU 48 -7.382 -9.598 0.754 376 H ALA 49 HN ALA 49 -9.451 -7.070 5.952 377 HA ALA 49 HA ALA 49 -9.948 -9.651 7.178 378 1HB ALA 49 HB2 ALA 49 -7.187 -8.684 6.930 379 2HB ALA 49 HB1 ALA 49 -7.647 -9.071 8.585 380 3HB ALA 49 HB3 ALA 49 -7.779 -10.295 7.325 381 H LYS 50 HN LYS 50 -10.864 -9.384 9.155 382 HA LYS 50 HA LYS 50 -11.361 -6.641 10.049 383 1HB LYS 50 HB2 LYS 50 -12.242 -9.353 11.042 384 2HB LYS 50 HB1 LYS 50 -12.652 -7.866 11.889 385 1HG LYS 50 HG2 LYS 50 -13.144 -7.748 8.987 386 2HG LYS 50 HG1 LYS 50 -14.120 -8.952 9.820 387 1HD LYS 50 HD2 LYS 50 -14.879 -7.248 11.429 388 2HD LYS 50 HD1 LYS 50 -13.866 -6.040 10.648 389 1HE LYS 50 HE2 LYS 50 -15.201 -5.971 8.723 390 2HE LYS 50 HE1 LYS 50 -15.865 -7.576 9.006 391 1HZ LYS 50 HZ2 LYS 50 -16.913 -6.537 11.061 392 2HZ LYS 50 HZ1 LYS 50 -16.555 -5.039 10.344 393 3HZ LYS 50 HZ3 LYS 50 -17.579 -6.137 9.550 394 H ALA 51 HN ALA 51 -9.710 -9.501 11.337 395 HA ALA 51 HA ALA 51 -8.005 -7.708 12.965 396 1HB ALA 51 HB1 ALA 51 -9.911 -8.331 14.428 397 2HB ALA 51 HB3 ALA 51 -9.535 -10.031 14.166 398 3HB ALA 51 HB2 ALA 51 -8.391 -8.996 15.015 Raw file had 398 H/Q atoms Start of MODEL 56 1 OH TYR 1 OH TYR 1 35.066 3.554 -4.216 2 1H TYR 1 HT1 TYR 1 32.001 -1.963 0.902 3 2H TYR 1 HT3 TYR 1 33.245 -1.941 -0.255 4 3H TYR 1 HT2 TYR 1 33.198 -0.758 0.963 5 HA TYR 1 HA TYR 1 32.012 0.554 -0.332 6 1HB TYR 1 HB2 TYR 1 32.649 -1.675 -2.110 7 2HB TYR 1 HB1 TYR 1 31.150 -0.869 -2.561 8 HD1 TYR 1 HD1 TYR 1 34.350 0.386 -1.064 9 HD2 TYR 1 HD2 TYR 1 31.585 0.660 -4.285 10 HE1 TYR 1 HE1 TYR 1 35.637 2.245 -2.009 11 HE2 TYR 1 HE2 TYR 1 32.873 2.519 -5.230 12 HH TYR 1 HH TYR 1 34.564 4.361 -4.081 13 H ALA 2 HN ALA 2 29.782 0.727 -1.502 14 HA ALA 2 HA ALA 2 27.765 -1.209 -0.679 15 1HB ALA 2 HB3 ALA 2 28.479 0.457 1.328 16 2HB ALA 2 HB2 ALA 2 27.242 1.440 0.550 17 3HB ALA 2 HB1 ALA 2 26.843 -0.170 1.141 18 H SER 3 HN SER 3 25.496 -0.186 -1.057 19 HA SER 3 HA SER 3 25.557 1.897 -3.165 20 1HB SER 3 HB2 SER 3 24.188 0.455 -4.695 21 2HB SER 3 HB1 SER 3 25.795 -0.236 -4.399 22 HG SER 3 HG1 SER 3 23.543 -0.787 -2.773 23 H LEU 4 HN LEU 4 22.761 0.262 -3.534 24 HA LEU 4 HA LEU 4 21.250 2.250 -2.009 25 1HB LEU 4 HB2 LEU 4 20.750 0.458 -4.199 26 2HB LEU 4 HB1 LEU 4 19.524 0.207 -2.962 27 HG LEU 4 HG LEU 4 19.120 2.669 -2.900 28 1HD1 LEU 4 HD12 LEU 4 21.567 2.652 -4.422 29 2HD1 LEU 4 HD11 LEU 4 20.302 3.417 -5.378 30 3HD1 LEU 4 HD13 LEU 4 20.692 4.037 -3.777 31 1HD2 LEU 4 HD23 LEU 4 18.937 1.378 -5.645 32 2HD2 LEU 4 HD22 LEU 4 17.735 1.257 -4.364 33 3HD2 LEU 4 HD21 LEU 4 18.038 2.806 -5.142 34 H GLU 5 HN GLU 5 22.808 -0.421 -1.051 35 HA GLU 5 HA GLU 5 20.706 -1.584 0.644 36 1HB GLU 5 HB2 GLU 5 23.631 -2.180 0.958 37 2HB GLU 5 HB1 GLU 5 22.252 -3.255 1.167 38 1HG GLU 5 HG2 GLU 5 21.850 -2.808 -1.390 39 2HG GLU 5 HG1 GLU 5 23.540 -2.312 -1.388 40 H GLU 6 HN GLU 6 22.694 1.086 0.811 41 HA GLU 6 HA GLU 6 23.450 1.054 3.587 42 1HB GLU 6 HB2 GLU 6 23.972 3.381 3.295 43 2HB GLU 6 HB1 GLU 6 24.393 2.570 1.790 44 1HG GLU 6 HG2 GLU 6 21.818 3.174 1.243 45 2HG GLU 6 HG1 GLU 6 22.185 4.493 2.352 46 H GLN 7 HN GLN 7 22.556 3.152 4.885 47 HA GLN 7 HA GLN 7 20.101 2.485 5.986 48 1HB GLN 7 HB2 GLN 7 21.495 5.134 5.698 49 2HB GLN 7 HB1 GLN 7 19.928 5.034 6.492 50 1HG GLN 7 HG2 GLN 7 20.752 3.700 8.239 51 2HG GLN 7 HG1 GLN 7 22.119 3.129 7.288 52 1HE2 GLN 7 HE22 GLN 7 22.731 7.051 8.051 53 2HE2 GLN 7 HE21 GLN 7 21.491 6.520 7.021 54 H ASN 8 HN ASN 8 18.137 2.303 5.123 55 HA ASN 8 HA ASN 8 16.821 4.378 3.682 56 1HB ASN 8 HB2 ASN 8 18.538 2.675 2.083 57 2HB ASN 8 HB1 ASN 8 16.860 2.535 1.567 58 1HD2 ASN 8 HD22 ASN 8 16.630 6.091 0.791 59 2HD2 ASN 8 HD21 ASN 8 15.721 4.870 1.540 60 H ASN 9 HN ASN 9 17.114 0.887 4.109 61 HA ASN 9 HA ASN 9 15.480 -0.726 4.606 62 1HB ASN 9 HB2 ASN 9 14.902 1.393 6.189 63 2HB ASN 9 HB1 ASN 9 13.414 1.300 5.251 64 1HD2 ASN 9 HD22 ASN 9 12.280 -1.611 6.871 65 2HD2 ASN 9 HD21 ASN 9 11.963 -0.388 5.737 66 H ASP 10 HN ASP 10 12.619 -0.384 4.341 67 HA ASP 10 HA ASP 10 11.971 0.550 1.688 68 1HB ASP 10 HB2 ASP 10 13.389 -1.533 1.248 69 2HB ASP 10 HB1 ASP 10 12.064 -2.458 1.949 70 H ALA 11 HN ALA 11 10.170 1.422 2.712 71 HA ALA 11 HA ALA 11 8.390 -0.177 4.352 72 1HB ALA 11 HB2 ALA 11 8.013 2.504 2.994 73 2HB ALA 11 HB1 ALA 11 6.854 1.794 4.114 74 3HB ALA 11 HB3 ALA 11 8.467 2.227 4.673 75 H LEU 12 HN LEU 12 6.843 1.644 1.879 76 HA LEU 12 HA LEU 12 5.361 -0.718 1.004 77 1HB LEU 12 HB2 LEU 12 5.277 2.012 -0.278 78 2HB LEU 12 HB1 LEU 12 4.008 0.794 -0.235 79 HG LEU 12 HG LEU 12 5.072 2.397 2.113 80 1HD1 LEU 12 HD13 LEU 12 3.186 3.110 0.285 81 2HD1 LEU 12 HD12 LEU 12 2.184 2.231 1.435 82 3HD1 LEU 12 HD11 LEU 12 3.130 3.615 1.972 83 1HD2 LEU 12 HD21 LEU 12 3.313 -0.049 1.953 84 2HD2 LEU 12 HD23 LEU 12 4.652 0.271 3.050 85 3HD2 LEU 12 HD22 LEU 12 3.117 1.104 3.269 86 H SER 13 HN SER 13 4.989 -0.647 -1.587 87 HA SER 13 HA SER 13 7.521 -0.283 -3.020 88 1HB SER 13 HB2 SER 13 6.828 -2.827 -1.888 89 2HB SER 13 HB1 SER 13 6.778 -2.955 -3.656 90 HG SER 13 HG1 SER 13 8.794 -1.541 -3.415 91 HA PRO 14 HA PRO 14 5.007 0.406 -6.547 92 1HB PRO 14 HB2 PRO 14 6.218 -1.535 -8.302 93 2HB PRO 14 HB1 PRO 14 6.429 0.217 -8.300 94 1HG PRO 14 HG2 PRO 14 8.307 -1.797 -7.383 95 2HG PRO 14 HG1 PRO 14 8.531 -0.048 -7.409 96 1HD PRO 14 HD1 PRO 14 8.132 -1.708 -5.107 97 2HD PRO 14 HD2 PRO 14 8.240 0.059 -5.150 98 H ALA 15 HN ALA 15 5.578 -2.902 -5.576 99 HA ALA 15 HA ALA 15 3.550 -4.201 -7.080 100 1HB ALA 15 HB1 ALA 15 5.333 -5.279 -5.608 101 2HB ALA 15 HB3 ALA 15 4.295 -4.904 -4.236 102 3HB ALA 15 HB2 ALA 15 3.726 -5.990 -5.500 103 H ILE 16 HN ILE 16 3.330 -1.932 -4.546 104 HA ILE 16 HA ILE 16 0.926 -2.622 -3.252 105 HB ILE 16 HB ILE 16 2.478 -0.643 -2.763 106 1HG1 ILE 16 HG12 ILE 16 -0.542 -0.372 -2.848 107 2HG1 ILE 16 HG11 ILE 16 0.452 -0.870 -1.485 108 1HG2 ILE 16 HG21 ILE 16 2.253 0.163 -5.207 109 2HG2 ILE 16 HG23 ILE 16 0.688 0.808 -4.721 110 3HG2 ILE 16 HG22 ILE 16 2.159 1.391 -3.950 111 1HD1 ILE 16 HD3 ILE 16 1.564 1.459 -1.680 112 2HD1 ILE 16 HD2 ILE 16 0.198 1.888 -2.703 113 3HD1 ILE 16 HD1 ILE 16 -0.071 1.407 -1.032 114 NH1 ARG 17 NH1 ARG 17 2.906 0.486 -11.836 115 NH2 ARG 17 NH2 ARG 17 1.802 2.487 -11.843 116 H ARG 17 HN ARG 17 1.472 -1.403 -6.458 117 HA ARG 17 HA ARG 17 -1.314 -0.668 -6.931 118 1HB ARG 17 HB2 ARG 17 0.828 -1.202 -8.998 119 2HB ARG 17 HB1 ARG 17 -0.621 -0.219 -9.187 120 1HG ARG 17 HG2 ARG 17 0.313 1.180 -7.212 121 2HG ARG 17 HG1 ARG 17 1.840 0.366 -7.533 122 1HD ARG 17 HD2 ARG 17 0.380 2.377 -9.186 123 2HD ARG 17 HD1 ARG 17 2.115 2.147 -8.974 124 HE ARG 17 HE ARG 17 0.691 0.052 -10.500 125 1HH1 ARG 17 HH11 ARG 17 3.018 -0.428 -11.448 126 2HH1 ARG 17 HH12 ARG 17 3.500 0.790 -12.582 127 1HH2 ARG 17 HH21 ARG 17 1.087 3.071 -11.459 128 2HH2 ARG 17 HH22 ARG 17 2.377 2.824 -12.588 129 NH1 ARG 18 NH1 ARG 18 4.868 -6.262 -12.064 130 NH2 ARG 18 NH2 ARG 18 6.206 -5.426 -10.413 131 H ARG 18 HN ARG 18 0.774 -3.200 -8.331 132 HA ARG 18 HA ARG 18 -1.233 -4.673 -9.630 133 1HB ARG 18 HB2 ARG 18 0.996 -6.087 -8.194 134 2HB ARG 18 HB1 ARG 18 0.317 -6.424 -9.782 135 1HG ARG 18 HG2 ARG 18 1.196 -4.076 -10.440 136 2HG ARG 18 HG1 ARG 18 2.165 -4.174 -8.975 137 1HD ARG 18 HD2 ARG 18 2.759 -6.587 -9.976 138 2HD ARG 18 HD1 ARG 18 2.368 -5.778 -11.493 139 HE ARG 18 HE ARG 18 4.107 -4.069 -10.044 140 1HH1 ARG 18 HH11 ARG 18 3.959 -6.338 -12.473 141 2HH1 ARG 18 HH12 ARG 18 5.645 -6.729 -12.485 142 1HH2 ARG 18 HH21 ARG 18 6.301 -4.876 -9.583 143 2HH2 ARG 18 HH22 ARG 18 7.007 -5.878 -10.806 144 H LEU 19 HN LEU 19 -0.706 -4.245 -6.287 145 HA LEU 19 HA LEU 19 -1.846 -6.676 -5.281 146 1HB LEU 19 HB2 LEU 19 -0.552 -4.923 -3.967 147 2HB LEU 19 HB1 LEU 19 -2.025 -3.961 -3.963 148 HG LEU 19 HG LEU 19 -3.036 -6.340 -3.146 149 1HD1 LEU 19 HD11 LEU 19 -0.686 -7.304 -3.218 150 2HD1 LEU 19 HD13 LEU 19 -0.272 -6.209 -1.903 151 3HD1 LEU 19 HD12 LEU 19 -1.492 -7.456 -1.659 152 1HD2 LEU 19 HD22 LEU 19 -1.750 -4.104 -1.565 153 2HD2 LEU 19 HD21 LEU 19 -3.460 -4.351 -1.903 154 3HD2 LEU 19 HD23 LEU 19 -2.625 -5.411 -0.772 155 H LEU 20 HN LEU 20 -3.239 -3.656 -6.392 156 HA LEU 20 HA LEU 20 -5.935 -4.335 -5.488 157 1HB LEU 20 HB2 LEU 20 -4.758 -2.147 -7.188 158 2HB LEU 20 HB1 LEU 20 -6.502 -2.351 -7.063 159 HG LEU 20 HG LEU 20 -4.951 -2.381 -4.512 160 1HD1 LEU 20 HD13 LEU 20 -5.449 0.099 -6.192 161 2HD1 LEU 20 HD12 LEU 20 -5.062 0.145 -4.475 162 3HD1 LEU 20 HD11 LEU 20 -3.893 -0.497 -5.622 163 1HD2 LEU 20 HD23 LEU 20 -7.432 -2.666 -4.645 164 2HD2 LEU 20 HD22 LEU 20 -6.971 -1.244 -3.716 165 3HD2 LEU 20 HD21 LEU 20 -7.551 -1.064 -5.368 166 H ALA 21 HN ALA 21 -3.986 -5.071 -8.193 167 HA ALA 21 HA ALA 21 -6.321 -5.692 -9.911 168 1HB ALA 21 HB2 ALA 21 -3.418 -5.305 -10.324 169 2HB ALA 21 HB1 ALA 21 -4.161 -6.545 -11.331 170 3HB ALA 21 HB3 ALA 21 -4.767 -4.892 -11.378 171 H GLU 22 HN GLU 22 -4.551 -7.185 -7.529 172 HA GLU 22 HA GLU 22 -4.724 -9.889 -8.734 173 1HB GLU 22 HB2 GLU 22 -2.721 -9.028 -7.358 174 2HB GLU 22 HB1 GLU 22 -3.759 -9.239 -5.952 175 1HG GLU 22 HG2 GLU 22 -4.182 -11.630 -7.048 176 2HG GLU 22 HG1 GLU 22 -2.616 -11.313 -7.792 177 H HIS 23 HN HIS 23 -6.121 -7.950 -6.158 178 HA HIS 23 HA HIS 23 -7.868 -10.213 -5.358 179 1HB HIS 23 HB2 HIS 23 -7.812 -7.434 -4.170 180 2HB HIS 23 HB1 HIS 23 -8.436 -8.908 -3.435 181 HD1 HIS 23 HD1 HIS 23 -6.279 -10.772 -3.550 182 HD2 HIS 23 HD2 HIS 23 -5.401 -6.842 -3.055 183 HE1 HIS 23 HE1 HIS 23 -4.051 -10.748 -2.587 184 H ASN 24 HN ASN 24 -7.890 -7.481 -7.370 185 HA ASN 24 HA ASN 24 -9.610 -6.416 -8.571 186 1HB ASN 24 HB2 ASN 24 -9.887 -8.972 -9.079 187 2HB ASN 24 HB1 ASN 24 -11.325 -8.830 -8.071 188 1HD2 ASN 24 HD22 ASN 24 -11.314 -7.268 -11.818 189 2HD2 ASN 24 HD21 ASN 24 -9.942 -8.036 -11.178 190 H LEU 25 HN LEU 25 -9.548 -5.475 -6.074 191 HA LEU 25 HA LEU 25 -12.228 -5.738 -4.861 192 1HB LEU 25 HB2 LEU 25 -9.633 -4.474 -4.059 193 2HB LEU 25 HB1 LEU 25 -11.113 -3.914 -3.294 194 HG LEU 25 HG LEU 25 -10.326 -6.846 -3.463 195 1HD1 LEU 25 HD12 LEU 25 -8.688 -5.463 -2.144 196 2HD1 LEU 25 HD11 LEU 25 -10.019 -4.955 -1.109 197 3HD1 LEU 25 HD13 LEU 25 -9.545 -6.650 -1.166 198 1HD2 LEU 25 HD21 LEU 25 -12.702 -5.424 -2.596 199 2HD2 LEU 25 HD23 LEU 25 -12.428 -7.159 -2.686 200 3HD2 LEU 25 HD22 LEU 25 -11.979 -6.272 -1.234 201 H ASP 26 HN ASP 26 -13.841 -4.323 -5.170 202 HA ASP 26 HA ASP 26 -13.526 -2.181 -7.107 203 1HB ASP 26 HB2 ASP 26 -15.755 -3.356 -5.530 204 2HB ASP 26 HB1 ASP 26 -15.965 -1.694 -6.073 205 H ALA 27 HN ALA 27 -11.967 -0.800 -6.150 206 HA ALA 27 HA ALA 27 -11.950 0.295 -3.585 207 1HB ALA 27 HB3 ALA 27 -11.139 1.346 -6.267 208 2HB ALA 27 HB2 ALA 27 -11.126 2.447 -4.894 209 3HB ALA 27 HB1 ALA 27 -10.141 0.987 -4.862 210 H SER 28 HN SER 28 -14.319 0.687 -6.003 211 HA SER 28 HA SER 28 -15.362 3.249 -5.523 212 1HB SER 28 HB2 SER 28 -16.910 0.685 -6.042 213 2HB SER 28 HB1 SER 28 -17.538 2.330 -6.265 214 HG SER 28 HG1 SER 28 -15.838 0.898 -7.830 215 H ALA 29 HN ALA 29 -15.849 0.270 -3.690 216 HA ALA 29 HA ALA 29 -17.746 1.438 -1.836 217 1HB ALA 29 HB1 ALA 29 -16.027 -1.049 -1.708 218 2HB ALA 29 HB3 ALA 29 -17.187 -0.615 -0.458 219 3HB ALA 29 HB2 ALA 29 -17.741 -0.954 -2.095 220 H ILE 30 HN ILE 30 -14.331 1.494 -2.144 221 HA ILE 30 HA ILE 30 -13.959 2.329 0.681 222 HB ILE 30 HB ILE 30 -11.891 1.962 -1.504 223 1HG1 ILE 30 HG12 ILE 30 -13.006 -0.165 -1.115 224 2HG1 ILE 30 HG11 ILE 30 -11.428 -0.225 -0.348 225 1HG2 ILE 30 HG22 ILE 30 -11.791 2.911 1.261 226 2HG2 ILE 30 HG21 ILE 30 -10.730 1.533 1.000 227 3HG2 ILE 30 HG23 ILE 30 -10.554 2.977 0.011 228 1HD1 ILE 30 HD2 ILE 30 -12.751 0.642 1.777 229 2HD1 ILE 30 HD1 ILE 30 -14.148 -0.003 0.926 230 3HD1 ILE 30 HD3 ILE 30 -12.809 -1.063 1.352 231 H LYS 31 HN LYS 31 -12.971 4.334 1.208 232 HA LYS 31 HA LYS 31 -13.545 6.456 -0.800 233 1HB LYS 31 HB2 LYS 31 -13.200 7.970 1.254 234 2HB LYS 31 HB1 LYS 31 -14.636 6.953 1.241 235 1HG LYS 31 HG2 LYS 31 -13.493 5.278 2.637 236 2HG LYS 31 HG1 LYS 31 -12.017 6.232 2.605 237 1HD LYS 31 HD2 LYS 31 -12.792 7.231 4.492 238 2HD LYS 31 HD1 LYS 31 -13.942 8.061 3.452 239 1HE LYS 31 HE2 LYS 31 -15.447 6.003 3.705 240 2HE LYS 31 HE1 LYS 31 -14.362 5.489 4.991 241 1HZ LYS 31 HZ2 LYS 31 -14.911 8.107 5.553 242 2HZ LYS 31 HZ1 LYS 31 -16.399 7.475 5.031 243 3HZ LYS 31 HZ3 LYS 31 -15.574 6.747 6.325 244 H GLY 32 HN GLY 32 -11.959 7.590 -1.740 245 1HA GLY 32 HA2 GLY 32 -9.161 7.120 -0.786 246 2HA GLY 32 HA1 GLY 32 -9.594 7.492 -2.450 247 H THR 33 HN THR 33 -8.470 8.767 0.427 248 HA THR 33 HA THR 33 -9.427 11.517 -0.164 249 HB THR 33 HB THR 33 -8.105 11.981 2.051 250 HG1 THR 33 HG1 THR 33 -6.918 10.087 2.034 251 1HG2 THR 33 HG22 THR 33 -10.593 10.320 1.735 252 2HG2 THR 33 HG21 THR 33 -9.887 10.460 3.343 253 3HG2 THR 33 HG23 THR 33 -10.414 11.904 2.483 254 H GLY 34 HN GLY 34 -6.317 9.979 0.646 255 1HA GLY 34 HA2 GLY 34 -4.129 10.611 0.044 256 2HA GLY 34 HA1 GLY 34 -4.830 10.795 -1.560 257 H VAL 35 HN VAL 35 -2.991 12.484 -1.442 258 HA VAL 35 HA VAL 35 -3.378 14.898 0.062 259 HB VAL 35 HB VAL 35 -1.961 14.563 -2.595 260 1HG1 VAL 35 HG12 VAL 35 -1.693 16.590 -0.346 261 2HG1 VAL 35 HG11 VAL 35 -0.633 16.502 -1.749 262 3HG1 VAL 35 HG13 VAL 35 -2.334 16.908 -1.955 263 1HG2 VAL 35 HG21 VAL 35 -1.114 14.052 0.265 264 2HG2 VAL 35 HG23 VAL 35 -0.993 12.963 -1.112 265 3HG2 VAL 35 HG22 VAL 35 0.061 14.370 -1.008 266 H GLY 36 HN GLY 36 -4.585 13.776 -3.024 267 1HA GLY 36 HA2 GLY 36 -6.677 15.791 -3.011 268 2HA GLY 36 HA1 GLY 36 -5.462 16.113 -4.246 269 H GLY 37 HN GLY 37 -7.171 13.238 -3.008 270 1HA GLY 37 HA2 GLY 37 -8.732 11.919 -4.293 271 2HA GLY 37 HA1 GLY 37 -8.150 12.708 -5.757 272 NH1 ARG 38 NH1 ARG 38 0.742 9.172 -4.309 273 NH2 ARG 38 NH2 ARG 38 0.204 7.506 -2.841 274 H ARG 38 HN ARG 38 -6.883 10.655 -3.131 275 HA ARG 38 HA ARG 38 -5.710 8.869 -5.192 276 1HB ARG 38 HB2 ARG 38 -4.172 10.776 -3.813 277 2HB ARG 38 HB1 ARG 38 -3.822 9.240 -3.030 278 1HG ARG 38 HG2 ARG 38 -3.399 8.230 -5.278 279 2HG ARG 38 HG1 ARG 38 -3.654 9.812 -6.007 280 1HD ARG 38 HD2 ARG 38 -1.251 9.456 -5.684 281 2HD ARG 38 HD1 ARG 38 -1.798 10.718 -4.581 282 HE ARG 38 HE ARG 38 -2.011 8.601 -2.953 283 1HH1 ARG 38 HH11 ARG 38 0.447 9.936 -4.883 284 2HH1 ARG 38 HH12 ARG 38 1.708 8.916 -4.276 285 1HH2 ARG 38 HH21 ARG 38 -0.495 7.022 -2.315 286 2HH2 ARG 38 HH22 ARG 38 1.160 7.222 -2.783 287 H LEU 39 HN LEU 39 -5.487 6.746 -4.525 288 HA LEU 39 HA LEU 39 -6.858 6.095 -1.969 289 1HB LEU 39 HB2 LEU 39 -7.786 4.997 -3.920 290 2HB LEU 39 HB1 LEU 39 -6.197 4.433 -4.416 291 HG LEU 39 HG LEU 39 -6.049 2.956 -2.484 292 1HD1 LEU 39 HD13 LEU 39 -8.516 4.469 -1.632 293 2HD1 LEU 39 HD12 LEU 39 -8.225 2.841 -1.031 294 3HD1 LEU 39 HD11 LEU 39 -7.064 4.120 -0.700 295 1HD2 LEU 39 HD21 LEU 39 -7.344 2.162 -4.458 296 2HD2 LEU 39 HD23 LEU 39 -7.941 1.460 -2.957 297 3HD2 LEU 39 HD22 LEU 39 -8.817 2.783 -3.720 298 H THR 40 HN THR 40 -5.695 5.489 -0.252 299 HA THR 40 HA THR 40 -2.827 4.828 -0.628 300 HB THR 40 HB THR 40 -2.638 5.200 1.803 301 HG1 THR 40 HG1 THR 40 -4.752 5.691 2.807 302 1HG2 THR 40 HG22 THR 40 -3.103 7.247 0.205 303 2HG2 THR 40 HG21 THR 40 -4.708 7.222 0.931 304 3HG2 THR 40 HG23 THR 40 -3.288 7.480 1.941 305 NH1 ARG 41 NH1 ARG 41 0.182 -0.762 4.863 306 NH2 ARG 41 NH2 ARG 41 1.501 -2.464 4.098 307 H ARG 41 HN ARG 41 -2.504 3.305 1.729 308 HA ARG 41 HA ARG 41 -3.686 0.721 0.815 309 1HB ARG 41 HB2 ARG 41 -1.103 1.248 1.149 310 2HB ARG 41 HB1 ARG 41 -1.481 0.855 2.824 311 1HG ARG 41 HG2 ARG 41 -2.535 -1.284 2.016 312 2HG ARG 41 HG1 ARG 41 -1.964 -0.901 0.396 313 1HD ARG 41 HD2 ARG 41 -0.103 -2.070 1.046 314 2HD ARG 41 HD1 ARG 41 0.335 -0.559 1.841 315 HE ARG 41 HE ARG 41 -1.190 -2.672 3.308 316 1HH1 ARG 41 HH11 ARG 41 -0.664 -0.235 4.787 317 2HH1 ARG 41 HH12 ARG 41 0.852 -0.535 5.569 318 1HH2 ARG 41 HH21 ARG 41 1.644 -3.212 3.449 319 2HH2 ARG 41 HH22 ARG 41 2.193 -2.265 4.792 320 H GLU 42 HN GLU 42 -3.164 2.715 3.679 321 HA GLU 42 HA GLU 42 -4.245 0.954 5.622 322 1HB GLU 42 HB2 GLU 42 -3.644 3.808 5.425 323 2HB GLU 42 HB1 GLU 42 -5.022 3.476 6.468 324 1HG GLU 42 HG2 GLU 42 -2.401 1.965 6.683 325 2HG GLU 42 HG1 GLU 42 -2.749 3.413 7.625 326 H ASP 43 HN ASP 43 -5.765 2.181 2.947 327 HA ASP 43 HA ASP 43 -8.436 2.357 4.235 328 1HB ASP 43 HB2 ASP 43 -7.448 2.999 1.452 329 2HB ASP 43 HB1 ASP 43 -9.152 3.033 1.892 330 H VAL 44 HN VAL 44 -6.632 0.444 1.895 331 HA VAL 44 HA VAL 44 -8.958 -1.368 1.545 332 HB VAL 44 HB VAL 44 -6.277 -1.786 0.255 333 1HG1 VAL 44 HG12 VAL 44 -8.359 -3.336 0.087 334 2HG1 VAL 44 HG11 VAL 44 -9.047 -2.066 -0.922 335 3HG1 VAL 44 HG13 VAL 44 -7.562 -2.875 -1.415 336 1HG2 VAL 44 HG21 VAL 44 -8.381 0.275 -0.480 337 2HG2 VAL 44 HG23 VAL 44 -6.682 0.570 -0.121 338 3HG2 VAL 44 HG22 VAL 44 -7.135 -0.277 -1.595 339 H GLU 45 HN GLU 45 -6.062 -1.099 3.333 340 HA GLU 45 HA GLU 45 -5.328 -3.816 3.684 341 1HB GLU 45 HB2 GLU 45 -4.136 -1.689 4.517 342 2HB GLU 45 HB1 GLU 45 -5.217 -1.777 5.902 343 1HG GLU 45 HG2 GLU 45 -4.379 -4.350 5.834 344 2HG GLU 45 HG1 GLU 45 -2.959 -3.567 5.146 345 H LYS 46 HN LYS 46 -7.080 -1.904 6.117 346 HA LYS 46 HA LYS 46 -8.039 -4.089 7.613 347 1HB LYS 46 HB2 LYS 46 -9.197 -1.334 7.169 348 2HB LYS 46 HB1 LYS 46 -9.889 -2.479 8.312 349 1HG LYS 46 HG2 LYS 46 -7.654 -2.650 9.429 350 2HG LYS 46 HG1 LYS 46 -7.045 -1.413 8.336 351 1HD LYS 46 HD2 LYS 46 -8.852 0.126 9.156 352 2HD LYS 46 HD1 LYS 46 -9.313 -1.102 10.330 353 1HE LYS 46 HE2 LYS 46 -7.808 -0.037 11.679 354 2HE LYS 46 HE1 LYS 46 -6.618 -0.959 10.769 355 1HZ LYS 46 HZ1 LYS 46 -6.452 0.917 9.220 356 2HZ LYS 46 HZ3 LYS 46 -7.521 1.807 10.195 357 3HZ LYS 46 HZ2 LYS 46 -6.006 1.339 10.803 358 H HIS 47 HN HIS 47 -8.816 -3.272 4.460 359 HA HIS 47 HA HIS 47 -11.569 -4.323 4.553 360 1HB HIS 47 HB2 HIS 47 -10.517 -2.449 2.978 361 2HB HIS 47 HB1 HIS 47 -10.144 -3.847 1.973 362 HD1 HIS 47 HD1 HIS 47 -13.151 -2.585 3.768 363 HD2 HIS 47 HD2 HIS 47 -12.212 -4.552 0.345 364 HE1 HIS 47 HE1 HIS 47 -15.269 -2.894 2.625 365 H LEU 48 HN LEU 48 -8.357 -5.379 3.717 366 HA LEU 48 HA LEU 48 -9.299 -7.822 2.390 367 1HB LEU 48 HB2 LEU 48 -6.634 -6.629 3.051 368 2HB LEU 48 HB1 LEU 48 -6.724 -8.351 2.701 369 HG LEU 48 HG LEU 48 -8.150 -6.468 0.857 370 1HD1 LEU 48 HD12 LEU 48 -5.148 -6.897 0.977 371 2HD1 LEU 48 HD11 LEU 48 -5.979 -6.295 -0.454 372 3HD1 LEU 48 HD13 LEU 48 -6.007 -5.361 1.039 373 1HD2 LEU 48 HD22 LEU 48 -8.166 -9.023 0.722 374 2HD2 LEU 48 HD21 LEU 48 -7.671 -8.193 -0.749 375 3HD2 LEU 48 HD23 LEU 48 -6.459 -8.923 0.300 376 H ALA 49 HN ALA 49 -9.437 -9.832 3.279 377 HA ALA 49 HA ALA 49 -9.366 -9.982 6.219 378 1HB ALA 49 HB1 ALA 49 -10.623 -11.463 4.038 379 2HB ALA 49 HB3 ALA 49 -9.939 -12.526 5.264 380 3HB ALA 49 HB2 ALA 49 -11.127 -11.307 5.719 381 H LYS 50 HN LYS 50 -7.829 -10.970 7.404 382 HA LYS 50 HA LYS 50 -5.796 -12.648 5.996 383 1HB LYS 50 HB2 LYS 50 -5.221 -10.444 7.995 384 2HB LYS 50 HB1 LYS 50 -4.022 -11.553 7.343 385 1HG LYS 50 HG2 LYS 50 -5.350 -10.547 5.084 386 2HG LYS 50 HG1 LYS 50 -5.152 -9.151 6.138 387 1HD LYS 50 HD2 LYS 50 -2.741 -9.669 6.369 388 2HD LYS 50 HD1 LYS 50 -2.940 -11.064 5.314 389 1HE LYS 50 HE2 LYS 50 -4.098 -8.980 3.867 390 2HE LYS 50 HE1 LYS 50 -2.692 -8.232 4.616 391 1HZ LYS 50 HZ1 LYS 50 -1.855 -10.698 3.708 392 2HZ LYS 50 HZ3 LYS 50 -2.804 -10.051 2.457 393 3HZ LYS 50 HZ2 LYS 50 -1.475 -9.177 3.056 394 H ALA 51 HN ALA 51 -5.755 -14.586 6.923 395 HA ALA 51 HA ALA 51 -5.753 -14.799 9.867 396 1HB ALA 51 HB1 ALA 51 -8.157 -14.879 9.227 397 2HB ALA 51 HB3 ALA 51 -7.811 -16.258 8.189 398 3HB ALA 51 HB2 ALA 51 -7.606 -16.395 9.932 No H/Q in entry = 398
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