USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 221 hydrogens (11 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 5 DHA H2 : A 5 DHA N : A 4 GLN C :(H bumps) USER MOD NoAdj-H: A 5 DHA H : A 5 DHA N : A 4 GLN C :(H bumps) USER MOD NoAdj-H: A 31 DHA H2 : A 31 DHA N : A 30 ILE C :(H bumps) USER MOD Single : A 1 TRP N :NH3+ -177:sc= 1.28 (180deg=1.22) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 17 GLN : amide:sc=-0.00885 X(o=-0.0088,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.158 K(o=-0.16,f=-2.3!) USER MOD Single : A 27 ASN : amide:sc= -0.0402 X(o=-0.04,f=-0.33) USER MOD Single : A 29 HIS : no HD1:sc= -0.93 X(o=-0.93,f=-1.1) USER MOD Single : A 32 LYS NZ :NH3+ 141:sc= 1.25 (180deg=0.514) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 36.092 59.197 14.655 1.00 0.00 N ATOM 2 CA TRP A 1 35.926 58.464 15.930 1.00 0.00 C ATOM 3 C TRP A 1 37.032 57.480 16.106 1.00 0.00 C ATOM 4 O TRP A 1 37.689 57.065 15.154 1.00 0.00 O ATOM 5 CB TRP A 1 34.605 57.684 15.908 1.00 0.00 C ATOM 6 CG TRP A 1 33.314 58.464 15.973 1.00 0.00 C ATOM 7 CD1 TRP A 1 32.302 58.636 15.078 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.943 59.335 17.063 1.00 0.00 C ATOM 9 NE1 TRP A 1 31.310 59.469 15.542 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.694 59.896 16.792 1.00 0.00 C ATOM 11 CE3 TRP A 1 33.630 59.650 18.210 1.00 0.00 C ATOM 12 CZ2 TRP A 1 31.123 60.836 17.614 1.00 0.00 C ATOM 13 CZ3 TRP A 1 33.050 60.565 19.057 1.00 0.00 C ATOM 14 CH2 TRP A 1 31.821 61.106 18.766 1.00 0.00 C ATOM 0 H1 TRP A 1 35.345 59.915 14.567 1.00 0.00 H new ATOM 0 H2 TRP A 1 37.022 59.662 14.641 1.00 0.00 H new ATOM 0 H3 TRP A 1 36.026 58.530 13.860 1.00 0.00 H new ATOM 0 HA TRP A 1 35.933 59.188 16.745 1.00 0.00 H new ATOM 0 HB2 TRP A 1 34.587 57.086 14.997 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.616 56.988 16.746 1.00 0.00 H new ATOM 0 HD1 TRP A 1 32.280 58.167 14.105 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.452 59.722 15.052 1.00 0.00 H new ATOM 0 HE3 TRP A 1 34.585 59.199 18.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 30.192 61.328 17.372 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 33.565 60.861 19.959 1.00 0.00 H new ATOM 0 HH2 TRP A 1 31.379 61.782 19.483 1.00 0.00 H new ATOM 27 N LYS A 2 37.280 57.037 17.353 1.00 0.00 N ATOM 28 CA LYS A 2 38.422 56.207 17.599 1.00 0.00 C ATOM 29 C LYS A 2 38.259 54.809 17.111 1.00 0.00 C ATOM 30 O LYS A 2 39.240 54.238 16.642 1.00 0.00 O ATOM 31 CB LYS A 2 38.816 56.187 19.079 1.00 0.00 C ATOM 32 CG LYS A 2 39.044 57.544 19.754 1.00 0.00 C ATOM 33 CD LYS A 2 39.199 57.344 21.265 1.00 0.00 C ATOM 34 CE LYS A 2 39.401 58.672 21.990 1.00 0.00 C ATOM 35 NZ LYS A 2 39.677 58.420 23.428 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.708 57.245 18.171 1.00 0.00 H new ATOM 0 HA LYS A 2 39.224 56.667 17.022 1.00 0.00 H new ATOM 0 HB2 LYS A 2 38.037 55.660 19.630 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.729 55.601 19.179 1.00 0.00 H new ATOM 0 HG2 LYS A 2 39.936 58.020 19.346 1.00 0.00 H new ATOM 0 HG3 LYS A 2 38.206 58.210 19.549 1.00 0.00 H new ATOM 0 HD2 LYS A 2 38.314 56.845 21.659 1.00 0.00 H new ATOM 0 HD3 LYS A 2 40.048 56.689 21.461 1.00 0.00 H new ATOM 0 HE2 LYS A 2 40.229 59.220 21.541 1.00 0.00 H new ATOM 0 HE3 LYS A 2 38.512 59.294 21.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 39.814 59.326 23.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 38.873 57.914 23.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 40.537 57.843 23.520 1.00 0.00 H new ATOM 49 N SER A 3 37.058 54.234 17.295 1.00 0.00 N ATOM 50 CA SER A 3 36.741 52.952 16.760 1.00 0.00 C ATOM 51 C SER A 3 37.621 51.854 17.255 1.00 0.00 C ATOM 52 O SER A 3 38.198 51.102 16.470 1.00 0.00 O ATOM 53 CB SER A 3 36.207 52.941 15.321 1.00 0.00 C ATOM 0 H SER A 3 36.299 54.666 17.822 1.00 0.00 H new ATOM 0 HA SER A 3 35.806 52.637 17.223 1.00 0.00 H new ATOM 58 N GLN A 4 37.796 51.775 18.585 1.00 0.00 N ATOM 59 CA GLN A 4 38.643 51.007 19.428 1.00 0.00 C ATOM 60 C GLN A 4 40.044 51.504 19.553 1.00 0.00 C ATOM 61 O GLN A 4 40.905 50.965 20.244 1.00 0.00 O ATOM 62 CB GLN A 4 38.570 49.496 19.152 1.00 0.00 C ATOM 63 CG GLN A 4 37.151 48.923 19.281 1.00 0.00 C ATOM 64 CD GLN A 4 36.671 49.017 20.720 1.00 0.00 C ATOM 65 OE1 GLN A 4 35.809 49.831 21.046 1.00 0.00 O ATOM 66 NE2 GLN A 4 37.081 48.015 21.545 1.00 0.00 N ATOM 0 H GLN A 4 37.219 52.378 19.172 1.00 0.00 H new ATOM 0 HA GLN A 4 38.218 51.164 20.419 1.00 0.00 H new ATOM 0 HB2 GLN A 4 38.944 49.299 18.147 1.00 0.00 H new ATOM 0 HB3 GLN A 4 39.229 48.975 19.846 1.00 0.00 H new ATOM 0 HG2 GLN A 4 36.471 49.469 18.627 1.00 0.00 H new ATOM 0 HG3 GLN A 4 37.141 47.883 18.955 1.00 0.00 H new ATOM 0 HE21 GLN A 4 37.799 47.361 21.235 1.00 0.00 H new ATOM 0 HE22 GLN A 4 36.670 47.918 22.473 1.00 0.00 H new HETATM 75 N DHA A 5 40.218 52.731 19.013 1.00 0.00 N HETATM 76 CA DHA A 5 41.435 53.350 18.989 1.00 0.00 C HETATM 77 CB DHA A 5 41.924 54.253 20.083 1.00 0.00 C HETATM 78 C DHA A 5 42.036 53.437 17.636 1.00 0.00 C HETATM 79 O DHA A 5 42.942 54.219 17.365 1.00 0.00 O HETATM 0 HB2 DHA A 5 42.906 54.719 20.007 1.00 0.00 H new HETATM 0 HB1 DHA A 5 41.297 54.443 20.954 1.00 0.00 H new ATOM 83 N PHE A 6 41.624 52.508 16.746 1.00 0.00 N ATOM 84 CA PHE A 6 42.309 52.438 15.489 1.00 0.00 C ATOM 85 C PHE A 6 41.382 51.775 14.519 1.00 0.00 C ATOM 86 O PHE A 6 41.608 50.681 14.000 1.00 0.00 O ATOM 87 CB PHE A 6 43.676 51.747 15.440 1.00 0.00 C ATOM 88 CG PHE A 6 43.704 50.756 16.548 1.00 0.00 C ATOM 89 CD1 PHE A 6 43.175 49.501 16.342 1.00 0.00 C ATOM 90 CD2 PHE A 6 44.142 51.047 17.816 1.00 0.00 C ATOM 91 CE1 PHE A 6 42.941 48.661 17.402 1.00 0.00 C ATOM 92 CE2 PHE A 6 43.840 50.263 18.901 1.00 0.00 C ATOM 93 CZ PHE A 6 43.196 49.065 18.698 1.00 0.00 C ATOM 0 H PHE A 6 40.863 51.843 16.883 1.00 0.00 H new ATOM 0 HA PHE A 6 42.560 53.471 15.248 1.00 0.00 H new ATOM 0 HB2 PHE A 6 43.825 51.255 14.479 1.00 0.00 H new ATOM 0 HB3 PHE A 6 44.480 52.474 15.553 1.00 0.00 H new ATOM 0 HD1 PHE A 6 42.943 49.175 15.339 1.00 0.00 H new ATOM 0 HD2 PHE A 6 44.748 51.928 17.966 1.00 0.00 H new ATOM 0 HE1 PHE A 6 42.552 47.670 17.220 1.00 0.00 H new ATOM 0 HE2 PHE A 6 44.104 50.582 19.899 1.00 0.00 H new ATOM 0 HZ PHE A 6 42.896 48.452 19.535 1.00 0.00 H new ATOM 103 N CYS A 7 40.240 52.413 14.206 1.00 0.00 N ATOM 104 CA CYS A 7 39.435 52.014 13.097 1.00 0.00 C ATOM 105 C CYS A 7 39.723 52.928 11.949 1.00 0.00 C ATOM 106 O CYS A 7 39.605 52.647 10.754 1.00 0.00 O ATOM 107 CB CYS A 7 37.937 51.990 13.458 1.00 0.00 C ATOM 108 SG CYS A 7 37.352 53.591 14.068 1.00 0.00 S ATOM 0 H CYS A 7 39.874 53.210 14.726 1.00 0.00 H new ATOM 0 HA CYS A 7 39.687 50.992 12.813 1.00 0.00 H new ATOM 0 HB2 CYS A 7 37.358 51.705 12.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 37.761 51.228 14.217 1.00 0.00 H new ATOM 113 N THR A 8 40.221 54.115 12.334 1.00 0.00 N ATOM 114 CA THR A 8 41.376 54.782 11.820 1.00 0.00 C ATOM 115 C THR A 8 42.094 55.275 13.030 1.00 0.00 C ATOM 116 O THR A 8 41.551 55.711 14.046 1.00 0.00 O ATOM 117 CB THR A 8 41.169 55.862 10.800 1.00 0.00 C ATOM 118 CG2 THR A 8 41.441 55.166 9.455 1.00 0.00 C ATOM 0 H THR A 8 39.773 54.656 13.073 1.00 0.00 H new ATOM 0 HA THR A 8 41.943 54.069 11.221 1.00 0.00 H new ATOM 0 HG21 THR A 8 41.313 55.882 8.643 1.00 0.00 H new ATOM 0 HG22 THR A 8 42.461 54.782 9.444 1.00 0.00 H new ATOM 0 HG23 THR A 8 40.741 54.340 9.325 1.00 0.00 H new ATOM 125 N PRO A 9 43.377 55.105 13.154 1.00 0.00 N ATOM 126 CA PRO A 9 44.124 55.524 14.305 1.00 0.00 C ATOM 127 C PRO A 9 44.295 57.010 14.401 1.00 0.00 C ATOM 128 O PRO A 9 44.845 57.577 15.342 1.00 0.00 O ATOM 129 CB PRO A 9 45.499 54.882 14.215 1.00 0.00 C ATOM 130 CG PRO A 9 45.434 54.058 12.918 1.00 0.00 C ATOM 131 CD PRO A 9 44.244 54.597 12.112 1.00 0.00 C ATOM 0 HA PRO A 9 43.570 55.216 15.192 1.00 0.00 H new ATOM 0 HB2 PRO A 9 46.289 55.632 14.173 1.00 0.00 H new ATOM 0 HB3 PRO A 9 45.704 54.251 15.080 1.00 0.00 H new ATOM 0 HG2 PRO A 9 46.360 54.154 12.352 1.00 0.00 H new ATOM 0 HG3 PRO A 9 45.304 52.999 13.139 1.00 0.00 H new ATOM 0 HD2 PRO A 9 44.545 55.379 11.415 1.00 0.00 H new ATOM 0 HD3 PRO A 9 43.761 53.815 11.525 1.00 0.00 H new ATOM 139 N GLY A 10 43.845 57.716 13.353 1.00 0.00 N ATOM 140 CA GLY A 10 43.740 59.146 13.369 1.00 0.00 C ATOM 141 C GLY A 10 42.492 59.615 12.724 1.00 0.00 C ATOM 142 O GLY A 10 42.457 60.547 11.928 1.00 0.00 O ATOM 0 H GLY A 10 43.547 57.290 12.475 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.772 59.501 14.399 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.599 59.579 12.856 1.00 0.00 H new ATOM 146 N CYS A 11 41.395 58.854 12.888 1.00 0.00 N ATOM 147 CA CYS A 11 40.269 58.727 12.012 1.00 0.00 C ATOM 148 C CYS A 11 39.400 59.883 11.615 1.00 0.00 C ATOM 149 O CYS A 11 38.905 59.836 10.495 1.00 0.00 O ATOM 150 CB CYS A 11 39.439 57.452 12.219 1.00 0.00 C ATOM 151 SG CYS A 11 39.451 56.451 10.698 1.00 0.00 S ATOM 0 H CYS A 11 41.287 58.270 13.717 1.00 0.00 H new ATOM 0 HA CYS A 11 40.889 58.673 11.117 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.846 56.874 13.049 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.415 57.714 12.485 1.00 0.00 H new ATOM 156 N VAL A 12 39.012 60.813 12.503 1.00 0.00 N ATOM 157 CA VAL A 12 39.856 61.469 13.461 1.00 0.00 C ATOM 158 C VAL A 12 39.594 60.815 14.770 1.00 0.00 C ATOM 159 O VAL A 12 38.464 60.482 15.123 1.00 0.00 O ATOM 160 CB VAL A 12 39.593 62.940 13.624 1.00 0.00 C ATOM 161 CG1 VAL A 12 39.989 63.654 12.329 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.119 63.300 13.876 1.00 0.00 C ATOM 0 H VAL A 12 38.044 61.130 12.558 1.00 0.00 H new ATOM 0 HA VAL A 12 40.884 61.380 13.109 1.00 0.00 H new ATOM 0 HB VAL A 12 40.171 63.247 14.495 1.00 0.00 H new ATOM 0 HG11 VAL A 12 39.804 64.723 12.432 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.048 63.487 12.130 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.398 63.261 11.502 1.00 0.00 H new ATOM 0 HG21 VAL A 12 38.021 64.380 13.981 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.513 62.961 13.036 1.00 0.00 H new ATOM 0 HG23 VAL A 12 37.777 62.814 14.790 1.00 0.00 H new ATOM 172 N THR A 13 40.663 60.737 15.581 1.00 0.00 N ATOM 173 CA THR A 13 40.650 60.600 17.010 1.00 0.00 C ATOM 174 C THR A 13 40.746 61.976 17.592 1.00 0.00 C ATOM 175 O THR A 13 40.718 62.170 18.807 1.00 0.00 O ATOM 176 CB THR A 13 41.630 59.541 17.412 1.00 0.00 C ATOM 177 CG2 THR A 13 41.367 58.292 16.561 1.00 0.00 C ATOM 0 H THR A 13 41.613 60.772 15.210 1.00 0.00 H new ATOM 0 HA THR A 13 39.727 60.210 17.439 1.00 0.00 H new ATOM 0 HG21 THR A 13 42.071 57.508 16.839 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.349 57.943 16.732 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.494 58.537 15.506 1.00 0.00 H new ATOM 184 N GLY A 14 40.884 63.057 16.805 1.00 0.00 N ATOM 185 CA GLY A 14 40.533 64.349 17.310 1.00 0.00 C ATOM 186 C GLY A 14 41.713 65.031 17.897 1.00 0.00 C ATOM 187 O GLY A 14 41.671 66.179 18.337 1.00 0.00 O ATOM 0 H GLY A 14 41.229 63.042 15.845 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.120 64.958 16.505 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.754 64.248 18.066 1.00 0.00 H new ATOM 191 N VAL A 15 42.854 64.318 17.860 1.00 0.00 N ATOM 192 CA VAL A 15 44.185 64.728 18.181 1.00 0.00 C ATOM 193 C VAL A 15 44.992 65.645 17.333 1.00 0.00 C ATOM 194 O VAL A 15 45.976 66.232 17.778 1.00 0.00 O ATOM 195 CB VAL A 15 44.928 63.558 18.764 1.00 0.00 C ATOM 196 CG1 VAL A 15 45.859 62.756 17.839 1.00 0.00 C ATOM 197 CG2 VAL A 15 45.671 63.946 20.054 1.00 0.00 C ATOM 0 H VAL A 15 42.836 63.340 17.570 1.00 0.00 H new ATOM 0 HA VAL A 15 43.998 65.523 18.903 1.00 0.00 H new ATOM 0 HB VAL A 15 44.115 62.862 18.970 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.322 61.946 18.403 1.00 0.00 H new ATOM 0 HG12 VAL A 15 45.281 62.340 17.014 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.634 63.413 17.444 1.00 0.00 H new ATOM 0 HG21 VAL A 15 46.197 63.076 20.447 1.00 0.00 H new ATOM 0 HG22 VAL A 15 46.390 64.736 19.836 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.954 64.302 20.794 1.00 0.00 H new ATOM 207 N LEU A 16 44.705 65.766 16.025 1.00 0.00 N ATOM 208 CA LEU A 16 43.737 65.195 15.135 1.00 0.00 C ATOM 209 C LEU A 16 43.878 63.752 14.790 1.00 0.00 C ATOM 210 O LEU A 16 42.952 62.941 14.746 1.00 0.00 O ATOM 211 CB LEU A 16 43.795 66.128 13.912 1.00 0.00 C ATOM 212 CG LEU A 16 42.623 66.160 12.909 1.00 0.00 C ATOM 213 CD1 LEU A 16 41.431 66.795 13.641 1.00 0.00 C ATOM 214 CD2 LEU A 16 43.103 66.951 11.681 1.00 0.00 C ATOM 0 H LEU A 16 45.286 66.407 15.484 1.00 0.00 H new ATOM 0 HA LEU A 16 42.764 65.151 15.623 1.00 0.00 H new ATOM 0 HB2 LEU A 16 43.930 67.143 14.285 1.00 0.00 H new ATOM 0 HB3 LEU A 16 44.694 65.872 13.352 1.00 0.00 H new ATOM 0 HG LEU A 16 42.303 65.180 12.555 1.00 0.00 H new ATOM 0 HD11 LEU A 16 40.574 66.840 12.969 1.00 0.00 H new ATOM 0 HD12 LEU A 16 41.177 66.193 14.514 1.00 0.00 H new ATOM 0 HD13 LEU A 16 41.695 67.803 13.960 1.00 0.00 H new ATOM 0 HD21 LEU A 16 42.302 66.999 10.943 1.00 0.00 H new ATOM 0 HD22 LEU A 16 43.378 67.961 11.984 1.00 0.00 H new ATOM 0 HD23 LEU A 16 43.970 66.455 11.244 1.00 0.00 H new ATOM 226 N GLN A 17 45.163 63.413 14.567 1.00 0.00 N ATOM 227 CA GLN A 17 45.636 62.148 14.098 1.00 0.00 C ATOM 228 C GLN A 17 46.963 61.805 14.683 1.00 0.00 C ATOM 229 O GLN A 17 47.698 62.683 15.142 1.00 0.00 O ATOM 230 CB GLN A 17 45.673 62.233 12.561 1.00 0.00 C ATOM 231 CG GLN A 17 46.574 63.294 11.932 1.00 0.00 C ATOM 232 CD GLN A 17 46.751 63.123 10.434 1.00 0.00 C ATOM 233 OE1 GLN A 17 46.476 64.048 9.681 1.00 0.00 O ATOM 234 NE2 GLN A 17 47.175 61.945 9.885 1.00 0.00 N ATOM 0 H GLN A 17 45.924 64.073 14.727 1.00 0.00 H new ATOM 0 HA GLN A 17 44.973 61.342 14.413 1.00 0.00 H new ATOM 0 HB2 GLN A 17 45.982 61.260 12.178 1.00 0.00 H new ATOM 0 HB3 GLN A 17 44.656 62.405 12.210 1.00 0.00 H new ATOM 0 HG2 GLN A 17 46.155 64.280 12.131 1.00 0.00 H new ATOM 0 HG3 GLN A 17 47.552 63.261 12.412 1.00 0.00 H new ATOM 0 HE21 GLN A 17 47.411 61.157 10.488 1.00 0.00 H new ATOM 0 HE22 GLN A 17 47.255 61.854 8.872 1.00 0.00 H new HETATM 243 N MDH A 18 47.238 60.504 14.860 1.00 0.00 N HETATM 244 CA MDH A 18 48.084 60.030 15.823 1.00 0.00 C HETATM 245 C MDH A 18 47.466 59.834 17.161 1.00 0.00 C HETATM 246 O MDH A 18 48.063 60.068 18.217 1.00 0.00 O HETATM 247 CB MDH A 18 48.682 58.723 15.367 1.00 0.00 C HETATM 248 CG MDH A 18 47.979 58.014 14.235 1.00 0.00 C HETATM 0 HG3 MDH A 18 46.955 57.784 14.530 1.00 0.00 H new HETATM 0 HG2 MDH A 18 47.967 58.657 13.355 1.00 0.00 H new HETATM 0 HG1 MDH A 18 48.506 57.089 14.002 1.00 0.00 H new HETATM 0 HB MDH A 18 49.578 58.311 15.832 1.00 0.00 H new ATOM 254 N CYS A 19 46.219 59.333 17.232 1.00 0.00 N ATOM 255 CA CYS A 19 45.482 58.967 18.392 1.00 0.00 C ATOM 256 C CYS A 19 46.061 57.740 19.006 1.00 0.00 C ATOM 257 O CYS A 19 46.119 57.568 20.226 1.00 0.00 O ATOM 258 CB CYS A 19 43.984 58.687 18.190 1.00 0.00 C ATOM 259 SG CYS A 19 43.351 60.122 17.287 1.00 0.00 S ATOM 0 H CYS A 19 45.677 59.170 16.383 1.00 0.00 H new ATOM 0 HA CYS A 19 45.562 59.852 19.024 1.00 0.00 H new ATOM 0 HB2 CYS A 19 43.828 57.767 17.627 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.474 58.566 19.145 1.00 0.00 H new ATOM 264 N PHE A 20 46.669 56.879 18.177 1.00 0.00 N ATOM 265 CA PHE A 20 47.367 55.705 18.580 1.00 0.00 C ATOM 266 C PHE A 20 48.600 55.500 17.751 1.00 0.00 C ATOM 267 O PHE A 20 48.683 55.711 16.543 1.00 0.00 O ATOM 268 CB PHE A 20 46.448 54.493 18.336 1.00 0.00 C ATOM 269 CG PHE A 20 46.361 53.713 19.591 1.00 0.00 C ATOM 270 CD1 PHE A 20 45.555 53.942 20.679 1.00 0.00 C ATOM 271 CD2 PHE A 20 47.327 52.742 19.702 1.00 0.00 C ATOM 272 CE1 PHE A 20 45.779 53.325 21.887 1.00 0.00 C ATOM 273 CE2 PHE A 20 47.573 52.123 20.905 1.00 0.00 C ATOM 274 CZ PHE A 20 46.820 52.434 22.012 1.00 0.00 C ATOM 0 H PHE A 20 46.673 57.011 17.166 1.00 0.00 H new ATOM 0 HA PHE A 20 47.646 55.809 19.628 1.00 0.00 H new ATOM 0 HB2 PHE A 20 45.457 54.825 18.026 1.00 0.00 H new ATOM 0 HB3 PHE A 20 46.843 53.873 17.531 1.00 0.00 H new ATOM 0 HD1 PHE A 20 44.724 54.625 20.583 1.00 0.00 H new ATOM 0 HD2 PHE A 20 47.901 52.461 18.832 1.00 0.00 H new ATOM 0 HE1 PHE A 20 45.142 53.538 22.733 1.00 0.00 H new ATOM 0 HE2 PHE A 20 48.362 51.389 20.980 1.00 0.00 H new ATOM 0 HZ PHE A 20 47.043 51.984 22.968 1.00 0.00 H new ATOM 284 N ILE A 21 49.614 55.079 18.514 1.00 0.00 N ATOM 285 CA ILE A 21 50.894 54.766 17.949 1.00 0.00 C ATOM 286 C ILE A 21 51.269 53.438 18.503 1.00 0.00 C ATOM 287 O ILE A 21 50.879 53.000 19.580 1.00 0.00 O ATOM 288 CB ILE A 21 51.916 55.816 18.294 1.00 0.00 C ATOM 289 CG1 ILE A 21 52.114 56.099 19.793 1.00 0.00 C ATOM 290 CG2 ILE A 21 51.532 57.088 17.538 1.00 0.00 C ATOM 291 CD1 ILE A 21 53.305 56.992 20.129 1.00 0.00 C ATOM 0 H ILE A 21 49.555 54.953 19.524 1.00 0.00 H new ATOM 0 HA ILE A 21 50.852 54.741 16.860 1.00 0.00 H new ATOM 0 HB ILE A 21 52.889 55.429 17.990 1.00 0.00 H new ATOM 0 HG12 ILE A 21 51.209 56.565 20.182 1.00 0.00 H new ATOM 0 HG13 ILE A 21 52.233 55.149 20.314 1.00 0.00 H new ATOM 0 HG21 ILE A 21 52.251 57.876 17.762 1.00 0.00 H new ATOM 0 HG22 ILE A 21 51.534 56.889 16.466 1.00 0.00 H new ATOM 0 HG23 ILE A 21 50.536 57.407 17.845 1.00 0.00 H new ATOM 0 HD11 ILE A 21 53.361 57.133 21.208 1.00 0.00 H new ATOM 0 HD12 ILE A 21 54.223 56.522 19.776 1.00 0.00 H new ATOM 0 HD13 ILE A 21 53.183 57.960 19.642 1.00 0.00 H new ATOM 303 N GLN A 22 52.211 52.727 17.850 1.00 0.00 N ATOM 304 CA GLN A 22 52.691 52.737 16.505 1.00 0.00 C ATOM 305 C GLN A 22 51.955 51.960 15.467 1.00 0.00 C ATOM 306 O GLN A 22 52.312 51.758 14.312 1.00 0.00 O ATOM 307 CB GLN A 22 54.217 52.578 16.430 1.00 0.00 C ATOM 308 CG GLN A 22 54.938 53.349 15.323 1.00 0.00 C ATOM 309 CD GLN A 22 54.846 54.827 15.709 1.00 0.00 C ATOM 310 OE1 GLN A 22 53.975 55.565 15.241 1.00 0.00 O ATOM 311 NE2 GLN A 22 55.757 55.279 16.613 1.00 0.00 N ATOM 0 H GLN A 22 52.722 52.018 18.376 1.00 0.00 H new ATOM 0 HA GLN A 22 52.429 53.747 16.190 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.638 52.885 17.387 1.00 0.00 H new ATOM 0 HB3 GLN A 22 54.442 51.519 16.308 1.00 0.00 H new ATOM 0 HG2 GLN A 22 55.977 53.032 15.240 1.00 0.00 H new ATOM 0 HG3 GLN A 22 54.471 53.169 14.355 1.00 0.00 H new ATOM 0 HE21 GLN A 22 56.466 54.646 16.983 1.00 0.00 H new ATOM 0 HE22 GLN A 22 55.731 56.251 16.921 1.00 0.00 H new ATOM 320 N THR A 23 50.763 51.476 15.881 1.00 0.00 N ATOM 321 CA THR A 23 49.678 51.065 15.045 1.00 0.00 C ATOM 322 C THR A 23 48.993 52.207 14.366 1.00 0.00 C ATOM 323 O THR A 23 47.997 52.120 13.646 1.00 0.00 O ATOM 324 CB THR A 23 48.707 50.120 15.667 1.00 0.00 C ATOM 325 CG2 THR A 23 47.854 50.864 16.706 1.00 0.00 C ATOM 0 H THR A 23 50.548 51.366 16.872 1.00 0.00 H new ATOM 0 HA THR A 23 50.173 50.476 14.273 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.145 50.171 17.159 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.501 51.278 17.479 1.00 0.00 H new ATOM 0 HG23 THR A 23 47.309 51.672 16.218 1.00 0.00 H new ATOM 332 N ALA A 24 49.660 53.363 14.421 1.00 0.00 N ATOM 333 CA ALA A 24 49.768 54.424 13.466 1.00 0.00 C ATOM 334 C ALA A 24 50.348 53.939 12.187 1.00 0.00 C ATOM 335 O ALA A 24 49.822 54.322 11.152 1.00 0.00 O ATOM 336 CB ALA A 24 50.738 55.478 14.007 1.00 0.00 C ATOM 0 H ALA A 24 50.202 53.587 15.256 1.00 0.00 H new ATOM 0 HA ALA A 24 48.768 54.824 13.298 1.00 0.00 H new ATOM 0 HB1 ALA A 24 50.829 56.292 13.288 1.00 0.00 H new ATOM 0 HB2 ALA A 24 50.361 55.869 14.952 1.00 0.00 H new ATOM 0 HB3 ALA A 24 51.716 55.024 14.167 1.00 0.00 H new ATOM 342 N THR A 25 51.233 52.930 12.155 1.00 0.00 N ATOM 343 CA THR A 25 51.075 51.861 11.218 1.00 0.00 C ATOM 344 C THR A 25 51.078 50.526 11.897 1.00 0.00 C ATOM 345 O THR A 25 52.069 49.850 12.154 1.00 0.00 O ATOM 346 CB THR A 25 51.893 51.686 9.975 1.00 0.00 C ATOM 347 CG2 THR A 25 52.196 53.074 9.373 1.00 0.00 C ATOM 0 H THR A 25 52.046 52.852 12.766 1.00 0.00 H new ATOM 0 HA THR A 25 50.132 52.234 10.819 1.00 0.00 H new ATOM 0 HG21 THR A 25 52.791 52.956 8.468 1.00 0.00 H new ATOM 0 HG22 THR A 25 51.260 53.577 9.129 1.00 0.00 H new ATOM 0 HG23 THR A 25 52.751 53.671 10.097 1.00 0.00 H new ATOM 354 N CYS A 26 49.867 49.944 12.024 1.00 0.00 N ATOM 355 CA CYS A 26 49.474 48.600 12.265 1.00 0.00 C ATOM 356 C CYS A 26 48.405 48.392 11.252 1.00 0.00 C ATOM 357 O CYS A 26 47.933 49.391 10.705 1.00 0.00 O ATOM 358 CB CYS A 26 48.975 48.236 13.675 1.00 0.00 C ATOM 359 SG CYS A 26 47.681 49.250 14.444 1.00 0.00 S ATOM 0 H CYS A 26 49.036 50.529 11.941 1.00 0.00 H new ATOM 0 HA CYS A 26 50.347 47.951 12.191 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.610 47.210 13.639 1.00 0.00 H new ATOM 0 HB3 CYS A 26 49.838 48.244 14.341 1.00 0.00 H new ATOM 364 N ASN A 27 48.188 47.146 10.812 1.00 0.00 N ATOM 365 CA ASN A 27 47.715 46.795 9.513 1.00 0.00 C ATOM 366 C ASN A 27 48.763 47.008 8.465 1.00 0.00 C ATOM 367 O ASN A 27 48.908 46.375 7.426 1.00 0.00 O ATOM 368 CB ASN A 27 46.332 47.442 9.308 1.00 0.00 C ATOM 369 CG ASN A 27 45.604 46.662 8.230 1.00 0.00 C ATOM 370 OD1 ASN A 27 45.314 45.487 8.435 1.00 0.00 O ATOM 371 ND2 ASN A 27 45.435 47.336 7.057 1.00 0.00 N ATOM 0 H ASN A 27 48.353 46.330 11.401 1.00 0.00 H new ATOM 0 HA ASN A 27 47.538 45.724 9.410 1.00 0.00 H new ATOM 0 HB2 ASN A 27 45.763 47.428 10.238 1.00 0.00 H new ATOM 0 HB3 ASN A 27 46.440 48.487 9.016 1.00 0.00 H new ATOM 0 HD21 ASN A 27 45.034 46.860 6.249 1.00 0.00 H new ATOM 0 HD22 ASN A 27 45.709 48.316 6.988 1.00 0.00 H new ATOM 378 N CYS A 28 49.685 47.962 8.703 1.00 0.00 N ATOM 379 CA CYS A 28 50.999 48.073 8.165 1.00 0.00 C ATOM 380 C CYS A 28 51.770 46.830 8.458 1.00 0.00 C ATOM 381 O CYS A 28 52.427 46.187 7.641 1.00 0.00 O ATOM 382 CB CYS A 28 51.805 49.191 8.845 1.00 0.00 C ATOM 383 SG CYS A 28 50.958 50.795 8.697 1.00 0.00 S ATOM 0 H CYS A 28 49.481 48.732 9.340 1.00 0.00 H new ATOM 0 HA CYS A 28 50.875 48.266 7.099 1.00 0.00 H new ATOM 0 HB2 CYS A 28 51.951 48.949 9.898 1.00 0.00 H new ATOM 0 HB3 CYS A 28 52.795 49.256 8.393 1.00 0.00 H new ATOM 388 N HIS A 29 51.733 46.538 9.767 1.00 0.00 N ATOM 389 CA HIS A 29 52.482 45.536 10.467 1.00 0.00 C ATOM 390 C HIS A 29 51.691 45.244 11.701 1.00 0.00 C ATOM 391 O HIS A 29 50.572 45.728 11.867 1.00 0.00 O ATOM 392 CB HIS A 29 53.854 46.132 10.813 1.00 0.00 C ATOM 393 CG HIS A 29 54.886 45.085 11.083 1.00 0.00 C ATOM 394 ND1 HIS A 29 55.106 44.122 10.126 1.00 0.00 N ATOM 395 CD2 HIS A 29 55.745 44.872 12.120 1.00 0.00 C ATOM 396 CE1 HIS A 29 56.077 43.360 10.593 1.00 0.00 C ATOM 397 NE2 HIS A 29 56.515 43.774 11.822 1.00 0.00 N ATOM 0 H HIS A 29 51.119 47.053 10.398 1.00 0.00 H new ATOM 0 HA HIS A 29 52.644 44.624 9.892 1.00 0.00 H new ATOM 0 HB2 HIS A 29 54.189 46.763 9.990 1.00 0.00 H new ATOM 0 HB3 HIS A 29 53.756 46.774 11.688 1.00 0.00 H new ATOM 0 HD2 HIS A 29 55.809 45.464 13.021 1.00 0.00 H new ATOM 0 HE1 HIS A 29 56.480 42.508 10.066 1.00 0.00 H new ATOM 0 HE2 HIS A 29 57.252 43.358 12.392 1.00 0.00 H new ATOM 405 N ILE A 30 52.304 44.439 12.583 1.00 0.00 N ATOM 406 CA ILE A 30 51.986 44.162 13.950 1.00 0.00 C ATOM 407 C ILE A 30 51.397 45.387 14.581 1.00 0.00 C ATOM 408 O ILE A 30 51.828 46.531 14.469 1.00 0.00 O ATOM 409 CB ILE A 30 53.170 43.550 14.625 1.00 0.00 C ATOM 410 CG1 ILE A 30 53.771 42.301 13.961 1.00 0.00 C ATOM 411 CG2 ILE A 30 53.024 43.300 16.135 1.00 0.00 C ATOM 412 CD1 ILE A 30 52.932 41.037 14.126 1.00 0.00 C ATOM 0 H ILE A 30 53.131 43.915 12.297 1.00 0.00 H new ATOM 0 HA ILE A 30 51.206 43.408 14.054 1.00 0.00 H new ATOM 0 HB ILE A 30 53.883 44.362 14.484 1.00 0.00 H new ATOM 0 HG12 ILE A 30 53.905 42.498 12.897 1.00 0.00 H new ATOM 0 HG13 ILE A 30 54.762 42.123 14.379 1.00 0.00 H new ATOM 0 HG21 ILE A 30 53.941 42.854 16.520 1.00 0.00 H new ATOM 0 HG22 ILE A 30 52.839 44.246 16.644 1.00 0.00 H new ATOM 0 HG23 ILE A 30 52.189 42.623 16.313 1.00 0.00 H new ATOM 0 HD11 ILE A 30 53.428 40.204 13.628 1.00 0.00 H new ATOM 0 HD12 ILE A 30 52.819 40.811 15.186 1.00 0.00 H new ATOM 0 HD13 ILE A 30 51.949 41.192 13.682 1.00 0.00 H new HETATM 424 N DHA A 31 50.335 45.114 15.351 1.00 0.00 N HETATM 425 CA DHA A 31 49.770 45.856 16.358 1.00 0.00 C HETATM 426 CB DHA A 31 48.287 45.817 16.636 1.00 0.00 C HETATM 427 C DHA A 31 50.561 46.480 17.443 1.00 0.00 C HETATM 428 O DHA A 31 50.259 46.217 18.607 1.00 0.00 O HETATM 0 HB2 DHA A 31 47.868 46.418 17.443 1.00 0.00 H new HETATM 0 HB1 DHA A 31 47.635 45.188 16.030 1.00 0.00 H new HETATM 0 H DHA A 31 49.749 44.516 14.768 1.00 0.00 H new ATOM 432 N LYS A 32 51.580 47.317 17.179 1.00 0.00 N ATOM 433 CA LYS A 32 52.500 47.905 18.112 1.00 0.00 C ATOM 434 C LYS A 32 52.224 49.393 18.254 1.00 0.00 C ATOM 435 O LYS A 32 51.080 49.855 18.032 1.00 0.00 O ATOM 436 CB LYS A 32 53.983 47.578 17.848 1.00 0.00 C ATOM 437 CG LYS A 32 54.344 47.416 16.376 1.00 0.00 C ATOM 438 CD LYS A 32 54.211 48.670 15.502 1.00 0.00 C ATOM 439 CE LYS A 32 54.598 48.397 14.047 1.00 0.00 C ATOM 440 NZ LYS A 32 54.611 49.658 13.274 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 53.123 50.181 18.643 1.00 0.00 O ATOM 0 H LYS A 32 51.780 47.610 16.223 1.00 0.00 H new ATOM 0 HA LYS A 32 52.315 47.431 19.076 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.598 48.371 18.274 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.238 46.658 18.375 1.00 0.00 H new ATOM 0 HG2 LYS A 32 55.373 47.062 16.313 1.00 0.00 H new ATOM 0 HG3 LYS A 32 53.712 46.635 15.953 1.00 0.00 H new ATOM 0 HD2 LYS A 32 53.184 49.033 15.542 1.00 0.00 H new ATOM 0 HD3 LYS A 32 54.844 49.461 15.904 1.00 0.00 H new ATOM 0 HE2 LYS A 32 55.581 47.928 14.007 1.00 0.00 H new ATOM 0 HE3 LYS A 32 53.892 47.696 13.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 55.412 49.650 12.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.722 49.749 12.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 54.709 50.463 13.925 1.00 0.00 H new TER 455 LYS A 32