USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, 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 NoAdj-H: A 31 DHA H : A 31 DHA N : A 30 ILE C :(H bumps) USER MOD Single : A 1 TRP N :NH3+ -129:sc= 1.21 (180deg=-0.123) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.152 K(o=-0.15,f=-2.5!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.0058) USER MOD Single : A 22 GLN : amide:sc= -0.045 X(o=-0.045,f=-0.045) USER MOD Single : A 27 ASN : amide:sc= -0.152 X(o=-0.15,f=-0.61) USER MOD Single : A 29 HIS : no HD1:sc= -3.53! C(o=-3.5!,f=-3.1!) USER MOD Single : A 32 LYS NZ :NH3+ -170:sc= 1.22 (180deg=0.542) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 36.061 59.961 14.813 1.00 0.00 N ATOM 2 CA TRP A 1 35.598 58.945 15.780 1.00 0.00 C ATOM 3 C TRP A 1 36.732 58.158 16.356 1.00 0.00 C ATOM 4 O TRP A 1 37.466 57.631 15.535 1.00 0.00 O ATOM 5 CB TRP A 1 34.620 57.971 15.112 1.00 0.00 C ATOM 6 CG TRP A 1 33.322 58.690 14.864 1.00 0.00 C ATOM 7 CD1 TRP A 1 32.748 59.125 13.695 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.414 58.949 15.955 1.00 0.00 C ATOM 9 NE1 TRP A 1 31.457 59.457 13.987 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.242 59.415 15.345 1.00 0.00 C ATOM 11 CE3 TRP A 1 32.501 58.683 17.292 1.00 0.00 C ATOM 12 CZ2 TRP A 1 30.142 59.693 16.101 1.00 0.00 C ATOM 13 CZ3 TRP A 1 31.374 58.951 18.036 1.00 0.00 C ATOM 14 CH2 TRP A 1 30.259 59.489 17.465 1.00 0.00 C ATOM 0 H1 TRP A 1 35.652 60.885 15.058 1.00 0.00 H new ATOM 0 H2 TRP A 1 37.099 60.022 14.844 1.00 0.00 H new ATOM 0 H3 TRP A 1 35.759 59.692 13.855 1.00 0.00 H new ATOM 0 HA TRP A 1 35.102 59.486 16.586 1.00 0.00 H new ATOM 0 HB2 TRP A 1 35.034 57.603 14.173 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.456 57.103 15.750 1.00 0.00 H new ATOM 0 HD1 TRP A 1 33.227 59.192 12.729 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.750 59.702 13.294 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.400 58.286 17.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 29.226 60.054 15.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 31.373 58.731 19.093 1.00 0.00 H new ATOM 0 HH2 TRP A 1 29.433 59.767 18.103 1.00 0.00 H new ATOM 27 N LYS A 2 36.955 58.120 17.688 1.00 0.00 N ATOM 28 CA LYS A 2 38.086 57.365 18.144 1.00 0.00 C ATOM 29 C LYS A 2 38.069 55.900 17.872 1.00 0.00 C ATOM 30 O LYS A 2 39.069 55.429 17.335 1.00 0.00 O ATOM 31 CB LYS A 2 38.065 57.670 19.650 1.00 0.00 C ATOM 32 CG LYS A 2 38.312 59.146 19.969 1.00 0.00 C ATOM 33 CD LYS A 2 38.492 59.392 21.472 1.00 0.00 C ATOM 34 CE LYS A 2 38.745 60.880 21.728 1.00 0.00 C ATOM 35 NZ LYS A 2 38.876 61.003 23.203 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.394 58.579 18.406 1.00 0.00 H new ATOM 0 HA LYS A 2 38.992 57.653 17.610 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.100 57.373 20.061 1.00 0.00 H new ATOM 0 HB3 LYS A 2 38.824 57.065 20.147 1.00 0.00 H new ATOM 0 HG2 LYS A 2 39.201 59.487 19.438 1.00 0.00 H new ATOM 0 HG3 LYS A 2 37.475 59.740 19.603 1.00 0.00 H new ATOM 0 HD2 LYS A 2 37.603 59.067 22.012 1.00 0.00 H new ATOM 0 HD3 LYS A 2 39.327 58.802 21.849 1.00 0.00 H new ATOM 0 HE2 LYS A 2 39.649 61.219 21.222 1.00 0.00 H new ATOM 0 HE3 LYS A 2 37.923 61.490 21.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 39.051 61.997 23.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 37.998 60.680 23.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 39.671 60.418 23.531 1.00 0.00 H new ATOM 49 N SER A 3 36.997 55.170 18.237 1.00 0.00 N ATOM 50 CA SER A 3 36.736 53.795 18.508 1.00 0.00 C ATOM 51 C SER A 3 37.811 53.012 19.168 1.00 0.00 C ATOM 52 O SER A 3 38.341 52.108 18.521 1.00 0.00 O ATOM 53 CB SER A 3 35.957 53.004 17.445 1.00 0.00 C ATOM 0 H SER A 3 36.123 55.679 18.367 1.00 0.00 H new ATOM 0 HA SER A 3 36.006 53.936 19.305 1.00 0.00 H new ATOM 58 N GLN A 4 38.156 53.434 20.403 1.00 0.00 N ATOM 59 CA GLN A 4 39.166 52.814 21.196 1.00 0.00 C ATOM 60 C GLN A 4 40.552 52.895 20.651 1.00 0.00 C ATOM 61 O GLN A 4 41.405 52.107 21.071 1.00 0.00 O ATOM 62 CB GLN A 4 38.770 51.369 21.557 1.00 0.00 C ATOM 63 CG GLN A 4 37.549 51.296 22.471 1.00 0.00 C ATOM 64 CD GLN A 4 37.974 51.576 23.909 1.00 0.00 C ATOM 65 OE1 GLN A 4 38.753 52.437 24.319 1.00 0.00 O ATOM 66 NE2 GLN A 4 37.391 50.697 24.765 1.00 0.00 N ATOM 0 H GLN A 4 37.715 54.232 20.859 1.00 0.00 H new ATOM 0 HA GLN A 4 39.214 53.409 22.108 1.00 0.00 H new ATOM 0 HB2 GLN A 4 38.565 50.815 20.641 1.00 0.00 H new ATOM 0 HB3 GLN A 4 39.612 50.878 22.045 1.00 0.00 H new ATOM 0 HG2 GLN A 4 36.800 52.022 22.154 1.00 0.00 H new ATOM 0 HG3 GLN A 4 37.088 50.311 22.402 1.00 0.00 H new ATOM 0 HE21 GLN A 4 36.748 49.990 24.410 1.00 0.00 H new ATOM 0 HE22 GLN A 4 37.596 50.744 25.763 1.00 0.00 H new HETATM 75 N DHA A 5 40.805 53.877 19.765 1.00 0.00 N HETATM 76 CA DHA A 5 41.964 54.130 19.074 1.00 0.00 C HETATM 77 CB DHA A 5 42.949 55.150 19.572 1.00 0.00 C HETATM 78 C DHA A 5 41.968 53.853 17.628 1.00 0.00 C HETATM 79 O DHA A 5 42.781 54.243 16.792 1.00 0.00 O HETATM 0 HB2 DHA A 5 43.865 55.341 19.013 1.00 0.00 H new HETATM 0 HB1 DHA A 5 42.747 55.699 20.492 1.00 0.00 H new ATOM 83 N PHE A 6 40.941 53.089 17.201 1.00 0.00 N ATOM 84 CA PHE A 6 40.743 52.658 15.855 1.00 0.00 C ATOM 85 C PHE A 6 39.330 52.301 15.521 1.00 0.00 C ATOM 86 O PHE A 6 38.921 51.176 15.237 1.00 0.00 O ATOM 87 CB PHE A 6 41.623 51.466 15.434 1.00 0.00 C ATOM 88 CG PHE A 6 41.907 50.565 16.583 1.00 0.00 C ATOM 89 CD1 PHE A 6 40.869 50.046 17.323 1.00 0.00 C ATOM 90 CD2 PHE A 6 43.219 50.325 16.905 1.00 0.00 C ATOM 91 CE1 PHE A 6 41.144 49.424 18.515 1.00 0.00 C ATOM 92 CE2 PHE A 6 43.482 49.663 18.079 1.00 0.00 C ATOM 93 CZ PHE A 6 42.455 49.223 18.884 1.00 0.00 C ATOM 0 H PHE A 6 40.212 52.757 17.833 1.00 0.00 H new ATOM 0 HA PHE A 6 41.037 53.547 15.297 1.00 0.00 H new ATOM 0 HB2 PHE A 6 41.123 50.904 14.645 1.00 0.00 H new ATOM 0 HB3 PHE A 6 42.561 51.834 15.018 1.00 0.00 H new ATOM 0 HD1 PHE A 6 39.851 50.127 16.970 1.00 0.00 H new ATOM 0 HD2 PHE A 6 44.020 50.647 16.256 1.00 0.00 H new ATOM 0 HE1 PHE A 6 40.340 49.096 19.157 1.00 0.00 H new ATOM 0 HE2 PHE A 6 44.506 49.485 18.374 1.00 0.00 H new ATOM 0 HZ PHE A 6 42.680 48.717 19.811 1.00 0.00 H new ATOM 103 N CYS A 7 38.595 53.427 15.423 1.00 0.00 N ATOM 104 CA CYS A 7 37.407 53.377 14.624 1.00 0.00 C ATOM 105 C CYS A 7 37.743 53.598 13.198 1.00 0.00 C ATOM 106 O CYS A 7 37.430 52.816 12.297 1.00 0.00 O ATOM 107 CB CYS A 7 36.454 54.505 15.043 1.00 0.00 C ATOM 108 SG CYS A 7 35.112 53.939 16.128 1.00 0.00 S ATOM 0 H CYS A 7 38.804 54.321 15.867 1.00 0.00 H new ATOM 0 HA CYS A 7 36.944 52.400 14.764 1.00 0.00 H new ATOM 0 HB2 CYS A 7 37.023 55.282 15.554 1.00 0.00 H new ATOM 0 HB3 CYS A 7 36.024 54.959 14.150 1.00 0.00 H new ATOM 113 N THR A 8 38.648 54.591 13.114 1.00 0.00 N ATOM 114 CA THR A 8 39.694 54.706 12.147 1.00 0.00 C ATOM 115 C THR A 8 40.914 55.060 12.920 1.00 0.00 C ATOM 116 O THR A 8 40.784 55.856 13.858 1.00 0.00 O ATOM 117 CB THR A 8 39.386 55.675 11.046 1.00 0.00 C ATOM 118 CG2 THR A 8 38.929 54.906 9.798 1.00 0.00 C ATOM 0 H THR A 8 38.646 55.370 13.772 1.00 0.00 H new ATOM 0 HA THR A 8 39.830 53.768 11.608 1.00 0.00 H new ATOM 0 HG21 THR A 8 38.705 55.611 8.998 1.00 0.00 H new ATOM 0 HG22 THR A 8 39.722 54.231 9.476 1.00 0.00 H new ATOM 0 HG23 THR A 8 38.035 54.329 10.033 1.00 0.00 H new ATOM 125 N PRO A 9 42.097 54.558 12.714 1.00 0.00 N ATOM 126 CA PRO A 9 43.255 54.706 13.547 1.00 0.00 C ATOM 127 C PRO A 9 43.782 56.092 13.711 1.00 0.00 C ATOM 128 O PRO A 9 44.638 56.414 14.542 1.00 0.00 O ATOM 129 CB PRO A 9 44.274 53.716 12.991 1.00 0.00 C ATOM 130 CG PRO A 9 43.473 52.664 12.200 1.00 0.00 C ATOM 131 CD PRO A 9 42.312 53.538 11.703 1.00 0.00 C ATOM 0 HA PRO A 9 42.990 54.487 14.581 1.00 0.00 H new ATOM 0 HB2 PRO A 9 44.994 54.221 12.347 1.00 0.00 H new ATOM 0 HB3 PRO A 9 44.840 53.248 13.796 1.00 0.00 H new ATOM 0 HG2 PRO A 9 44.048 52.229 11.382 1.00 0.00 H new ATOM 0 HG3 PRO A 9 43.136 51.838 12.827 1.00 0.00 H new ATOM 0 HD2 PRO A 9 42.552 53.991 10.741 1.00 0.00 H new ATOM 0 HD3 PRO A 9 41.412 52.941 11.558 1.00 0.00 H new ATOM 139 N GLY A 10 43.384 56.960 12.774 1.00 0.00 N ATOM 140 CA GLY A 10 43.843 58.311 12.676 1.00 0.00 C ATOM 141 C GLY A 10 42.647 59.072 12.192 1.00 0.00 C ATOM 142 O GLY A 10 42.819 59.987 11.397 1.00 0.00 O ATOM 0 H GLY A 10 42.711 56.713 12.049 1.00 0.00 H new ATOM 0 HA2 GLY A 10 44.189 58.685 13.640 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.678 58.398 11.981 1.00 0.00 H new ATOM 146 N CYS A 11 41.412 58.656 12.501 1.00 0.00 N ATOM 147 CA CYS A 11 40.175 58.831 11.792 1.00 0.00 C ATOM 148 C CYS A 11 39.697 60.124 11.246 1.00 0.00 C ATOM 149 O CYS A 11 39.232 60.243 10.108 1.00 0.00 O ATOM 150 CB CYS A 11 38.987 58.125 12.468 1.00 0.00 C ATOM 151 SG CYS A 11 38.114 56.928 11.408 1.00 0.00 S ATOM 0 H CYS A 11 41.258 58.128 13.360 1.00 0.00 H new ATOM 0 HA CYS A 11 40.551 58.362 10.883 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.347 57.608 13.358 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.276 58.880 12.804 1.00 0.00 H new ATOM 156 N VAL A 12 39.574 61.216 12.017 1.00 0.00 N ATOM 157 CA VAL A 12 40.345 61.564 13.162 1.00 0.00 C ATOM 158 C VAL A 12 39.985 60.806 14.395 1.00 0.00 C ATOM 159 O VAL A 12 38.815 60.448 14.551 1.00 0.00 O ATOM 160 CB VAL A 12 40.345 63.038 13.448 1.00 0.00 C ATOM 161 CG1 VAL A 12 40.618 63.754 12.120 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.997 63.551 13.977 1.00 0.00 C ATOM 0 H VAL A 12 38.865 61.921 11.815 1.00 0.00 H new ATOM 0 HA VAL A 12 41.357 61.268 12.887 1.00 0.00 H new ATOM 0 HB VAL A 12 41.096 63.232 14.213 1.00 0.00 H new ATOM 0 HG11 VAL A 12 40.627 64.832 12.283 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.585 63.438 11.729 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.837 63.502 11.403 1.00 0.00 H new ATOM 0 HG21 VAL A 12 39.064 64.623 14.164 1.00 0.00 H new ATOM 0 HG22 VAL A 12 38.219 63.359 13.238 1.00 0.00 H new ATOM 0 HG23 VAL A 12 38.750 63.036 14.905 1.00 0.00 H new ATOM 172 N THR A 13 40.944 60.541 15.295 1.00 0.00 N ATOM 173 CA THR A 13 40.643 60.074 16.614 1.00 0.00 C ATOM 174 C THR A 13 40.524 61.274 17.490 1.00 0.00 C ATOM 175 O THR A 13 40.573 61.209 18.722 1.00 0.00 O ATOM 176 CB THR A 13 41.517 58.964 17.113 1.00 0.00 C ATOM 177 CG2 THR A 13 41.288 57.799 16.130 1.00 0.00 C ATOM 0 H THR A 13 41.941 60.651 15.108 1.00 0.00 H new ATOM 0 HA THR A 13 39.687 59.551 16.615 1.00 0.00 H new ATOM 0 HG21 THR A 13 41.896 56.945 16.429 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.235 57.516 16.140 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.570 58.111 15.124 1.00 0.00 H new ATOM 184 N GLY A 14 40.455 62.461 16.867 1.00 0.00 N ATOM 185 CA GLY A 14 40.250 63.670 17.618 1.00 0.00 C ATOM 186 C GLY A 14 41.531 64.224 18.134 1.00 0.00 C ATOM 187 O GLY A 14 41.562 65.364 18.603 1.00 0.00 O ATOM 0 H GLY A 14 40.539 62.590 15.859 1.00 0.00 H new ATOM 0 HA2 GLY A 14 39.761 64.412 16.986 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.578 63.470 18.453 1.00 0.00 H new ATOM 191 N VAL A 15 42.629 63.488 17.944 1.00 0.00 N ATOM 192 CA VAL A 15 43.966 63.911 18.247 1.00 0.00 C ATOM 193 C VAL A 15 44.649 64.887 17.353 1.00 0.00 C ATOM 194 O VAL A 15 45.469 65.657 17.853 1.00 0.00 O ATOM 195 CB VAL A 15 44.760 62.719 18.664 1.00 0.00 C ATOM 196 CG1 VAL A 15 45.451 61.918 17.546 1.00 0.00 C ATOM 197 CG2 VAL A 15 45.649 63.092 19.862 1.00 0.00 C ATOM 0 H VAL A 15 42.591 62.545 17.558 1.00 0.00 H new ATOM 0 HA VAL A 15 43.873 64.602 19.085 1.00 0.00 H new ATOM 0 HB VAL A 15 44.044 61.965 18.992 1.00 0.00 H new ATOM 0 HG11 VAL A 15 45.994 61.079 17.982 1.00 0.00 H new ATOM 0 HG12 VAL A 15 44.701 61.543 16.850 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.149 62.564 17.013 1.00 0.00 H new ATOM 0 HG21 VAL A 15 46.230 62.222 20.169 1.00 0.00 H new ATOM 0 HG22 VAL A 15 46.325 63.898 19.576 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.023 63.421 20.691 1.00 0.00 H new ATOM 207 N LEU A 16 44.452 65.036 16.028 1.00 0.00 N ATOM 208 CA LEU A 16 43.553 64.536 15.037 1.00 0.00 C ATOM 209 C LEU A 16 43.997 63.235 14.474 1.00 0.00 C ATOM 210 O LEU A 16 43.215 62.306 14.299 1.00 0.00 O ATOM 211 CB LEU A 16 43.383 65.651 13.983 1.00 0.00 C ATOM 212 CG LEU A 16 42.434 66.833 14.264 1.00 0.00 C ATOM 213 CD1 LEU A 16 42.821 67.875 15.322 1.00 0.00 C ATOM 214 CD2 LEU A 16 42.233 67.623 12.961 1.00 0.00 C ATOM 0 H LEU A 16 45.094 65.670 15.552 1.00 0.00 H new ATOM 0 HA LEU A 16 42.582 64.303 15.474 1.00 0.00 H new ATOM 0 HB2 LEU A 16 44.371 66.067 13.788 1.00 0.00 H new ATOM 0 HB3 LEU A 16 43.048 65.178 13.060 1.00 0.00 H new ATOM 0 HG LEU A 16 41.558 66.326 14.669 1.00 0.00 H new ATOM 0 HD11 LEU A 16 42.041 68.633 15.389 1.00 0.00 H new ATOM 0 HD12 LEU A 16 42.935 67.386 16.289 1.00 0.00 H new ATOM 0 HD13 LEU A 16 43.762 68.347 15.041 1.00 0.00 H new ATOM 0 HD21 LEU A 16 41.563 68.463 13.144 1.00 0.00 H new ATOM 0 HD22 LEU A 16 43.195 67.996 12.610 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.798 66.971 12.204 1.00 0.00 H new ATOM 226 N GLN A 17 45.316 63.214 14.188 1.00 0.00 N ATOM 227 CA GLN A 17 45.916 62.136 13.475 1.00 0.00 C ATOM 228 C GLN A 17 46.975 61.350 14.172 1.00 0.00 C ATOM 229 O GLN A 17 47.624 61.951 15.025 1.00 0.00 O ATOM 230 CB GLN A 17 46.550 62.828 12.249 1.00 0.00 C ATOM 231 CG GLN A 17 47.235 61.893 11.253 1.00 0.00 C ATOM 232 CD GLN A 17 47.738 62.765 10.110 1.00 0.00 C ATOM 233 OE1 GLN A 17 47.169 62.627 9.033 1.00 0.00 O ATOM 234 NE2 GLN A 17 48.847 63.553 10.225 1.00 0.00 N ATOM 0 H GLN A 17 45.966 63.953 14.456 1.00 0.00 H new ATOM 0 HA GLN A 17 45.145 61.389 13.284 1.00 0.00 H new ATOM 0 HB2 GLN A 17 45.773 63.385 11.725 1.00 0.00 H new ATOM 0 HB3 GLN A 17 47.281 63.556 12.601 1.00 0.00 H new ATOM 0 HG2 GLN A 17 48.060 61.361 11.726 1.00 0.00 H new ATOM 0 HG3 GLN A 17 46.538 61.139 10.887 1.00 0.00 H new ATOM 0 HE21 GLN A 17 49.308 63.656 11.129 1.00 0.00 H new ATOM 0 HE22 GLN A 17 49.215 64.038 9.407 1.00 0.00 H new HETATM 243 N MDH A 18 47.230 60.048 13.963 1.00 0.00 N HETATM 244 CA MDH A 18 47.947 59.298 14.861 1.00 0.00 C HETATM 245 C MDH A 18 47.307 59.114 16.177 1.00 0.00 C HETATM 246 O MDH A 18 47.724 59.555 17.248 1.00 0.00 O HETATM 247 CB MDH A 18 48.683 58.069 14.397 1.00 0.00 C HETATM 248 CG MDH A 18 49.846 58.409 13.515 1.00 0.00 C HETATM 0 HG3 MDH A 18 49.491 58.945 12.635 1.00 0.00 H new HETATM 0 HG2 MDH A 18 50.547 59.038 14.064 1.00 0.00 H new HETATM 0 HG1 MDH A 18 50.347 57.492 13.204 1.00 0.00 H new HETATM 0 HB MDH A 18 48.403 57.052 14.670 1.00 0.00 H new ATOM 254 N CYS A 19 46.229 58.312 16.240 1.00 0.00 N ATOM 255 CA CYS A 19 45.618 58.141 17.515 1.00 0.00 C ATOM 256 C CYS A 19 46.160 56.871 18.090 1.00 0.00 C ATOM 257 O CYS A 19 45.926 56.692 19.279 1.00 0.00 O ATOM 258 CB CYS A 19 44.089 57.991 17.448 1.00 0.00 C ATOM 259 SG CYS A 19 43.241 59.458 16.782 1.00 0.00 S ATOM 0 H CYS A 19 45.803 57.811 15.460 1.00 0.00 H new ATOM 0 HA CYS A 19 45.836 59.028 18.110 1.00 0.00 H new ATOM 0 HB2 CYS A 19 43.844 57.128 16.829 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.708 57.785 18.448 1.00 0.00 H new ATOM 264 N PHE A 20 46.795 55.977 17.304 1.00 0.00 N ATOM 265 CA PHE A 20 47.458 54.834 17.840 1.00 0.00 C ATOM 266 C PHE A 20 48.868 54.774 17.352 1.00 0.00 C ATOM 267 O PHE A 20 49.236 54.979 16.202 1.00 0.00 O ATOM 268 CB PHE A 20 46.746 53.558 17.339 1.00 0.00 C ATOM 269 CG PHE A 20 46.761 52.467 18.348 1.00 0.00 C ATOM 270 CD1 PHE A 20 45.799 52.466 19.336 1.00 0.00 C ATOM 271 CD2 PHE A 20 47.881 51.709 18.581 1.00 0.00 C ATOM 272 CE1 PHE A 20 45.792 51.504 20.309 1.00 0.00 C ATOM 273 CE2 PHE A 20 47.919 50.779 19.597 1.00 0.00 C ATOM 274 CZ PHE A 20 46.877 50.676 20.479 1.00 0.00 C ATOM 0 H PHE A 20 46.846 56.052 16.288 1.00 0.00 H new ATOM 0 HA PHE A 20 47.439 54.902 18.928 1.00 0.00 H new ATOM 0 HB2 PHE A 20 45.714 53.798 17.083 1.00 0.00 H new ATOM 0 HB3 PHE A 20 47.229 53.211 16.425 1.00 0.00 H new ATOM 0 HD1 PHE A 20 45.041 53.235 19.342 1.00 0.00 H new ATOM 0 HD2 PHE A 20 48.751 51.844 17.955 1.00 0.00 H new ATOM 0 HE1 PHE A 20 44.928 51.394 20.948 1.00 0.00 H new ATOM 0 HE2 PHE A 20 48.775 50.128 19.698 1.00 0.00 H new ATOM 0 HZ PHE A 20 46.906 49.962 21.289 1.00 0.00 H new ATOM 284 N ILE A 21 49.750 54.502 18.327 1.00 0.00 N ATOM 285 CA ILE A 21 51.129 54.224 18.054 1.00 0.00 C ATOM 286 C ILE A 21 51.494 52.829 18.446 1.00 0.00 C ATOM 287 O ILE A 21 51.369 52.447 19.606 1.00 0.00 O ATOM 288 CB ILE A 21 51.964 55.198 18.823 1.00 0.00 C ATOM 289 CG1 ILE A 21 51.642 56.618 18.332 1.00 0.00 C ATOM 290 CG2 ILE A 21 53.471 54.888 18.834 1.00 0.00 C ATOM 291 CD1 ILE A 21 52.350 57.756 19.076 1.00 0.00 C ATOM 0 H ILE A 21 49.507 54.474 19.317 1.00 0.00 H new ATOM 0 HA ILE A 21 51.306 54.322 16.983 1.00 0.00 H new ATOM 0 HB ILE A 21 51.695 55.107 19.875 1.00 0.00 H new ATOM 0 HG12 ILE A 21 51.900 56.684 17.275 1.00 0.00 H new ATOM 0 HG13 ILE A 21 50.566 56.773 18.408 1.00 0.00 H new ATOM 0 HG21 ILE A 21 53.994 55.647 19.415 1.00 0.00 H new ATOM 0 HG22 ILE A 21 53.638 53.909 19.283 1.00 0.00 H new ATOM 0 HG23 ILE A 21 53.850 54.888 17.812 1.00 0.00 H new ATOM 0 HD11 ILE A 21 52.050 58.713 18.648 1.00 0.00 H new ATOM 0 HD12 ILE A 21 52.075 57.728 20.130 1.00 0.00 H new ATOM 0 HD13 ILE A 21 53.429 57.638 18.980 1.00 0.00 H new ATOM 303 N GLN A 22 52.015 51.921 17.598 1.00 0.00 N ATOM 304 CA GLN A 22 52.410 51.953 16.231 1.00 0.00 C ATOM 305 C GLN A 22 51.229 51.907 15.316 1.00 0.00 C ATOM 306 O GLN A 22 51.169 52.625 14.322 1.00 0.00 O ATOM 307 CB GLN A 22 53.521 50.919 15.964 1.00 0.00 C ATOM 308 CG GLN A 22 54.288 51.090 14.659 1.00 0.00 C ATOM 309 CD GLN A 22 55.235 52.283 14.658 1.00 0.00 C ATOM 310 OE1 GLN A 22 54.956 53.328 14.055 1.00 0.00 O ATOM 311 NE2 GLN A 22 56.331 52.208 15.453 1.00 0.00 N ATOM 0 H GLN A 22 52.187 50.983 17.961 1.00 0.00 H new ATOM 0 HA GLN A 22 52.870 52.914 15.999 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.232 50.957 16.789 1.00 0.00 H new ATOM 0 HB3 GLN A 22 53.075 49.924 15.973 1.00 0.00 H new ATOM 0 HG2 GLN A 22 54.860 50.183 14.462 1.00 0.00 H new ATOM 0 HG3 GLN A 22 53.576 51.202 13.841 1.00 0.00 H new ATOM 0 HE21 GLN A 22 56.547 51.340 15.943 1.00 0.00 H new ATOM 0 HE22 GLN A 22 56.939 53.020 15.561 1.00 0.00 H new ATOM 320 N THR A 23 50.252 51.033 15.627 1.00 0.00 N ATOM 321 CA THR A 23 49.378 50.383 14.694 1.00 0.00 C ATOM 322 C THR A 23 48.291 51.223 14.130 1.00 0.00 C ATOM 323 O THR A 23 47.446 50.709 13.392 1.00 0.00 O ATOM 324 CB THR A 23 49.007 48.970 15.046 1.00 0.00 C ATOM 325 CG2 THR A 23 47.851 48.848 16.040 1.00 0.00 C ATOM 0 H THR A 23 50.060 50.763 16.592 1.00 0.00 H new ATOM 0 HA THR A 23 50.017 50.247 13.821 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.650 47.795 16.237 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.118 49.347 16.971 1.00 0.00 H new ATOM 0 HG23 THR A 23 46.960 49.315 15.621 1.00 0.00 H new ATOM 332 N ALA A 24 48.384 52.557 14.243 1.00 0.00 N ATOM 333 CA ALA A 24 47.933 53.377 13.159 1.00 0.00 C ATOM 334 C ALA A 24 48.788 53.389 11.939 1.00 0.00 C ATOM 335 O ALA A 24 48.182 53.748 10.926 1.00 0.00 O ATOM 336 CB ALA A 24 47.650 54.777 13.744 1.00 0.00 C ATOM 0 H ALA A 24 48.756 53.057 15.051 1.00 0.00 H new ATOM 0 HA ALA A 24 47.024 52.936 12.750 1.00 0.00 H new ATOM 0 HB1 ALA A 24 47.302 55.439 12.951 1.00 0.00 H new ATOM 0 HB2 ALA A 24 46.884 54.701 14.515 1.00 0.00 H new ATOM 0 HB3 ALA A 24 48.564 55.181 14.179 1.00 0.00 H new ATOM 342 N THR A 25 50.032 52.895 11.967 1.00 0.00 N ATOM 343 CA THR A 25 50.594 52.074 10.945 1.00 0.00 C ATOM 344 C THR A 25 51.024 50.749 11.478 1.00 0.00 C ATOM 345 O THR A 25 52.173 50.518 11.872 1.00 0.00 O ATOM 346 CB THR A 25 51.618 52.736 10.074 1.00 0.00 C ATOM 347 CG2 THR A 25 51.253 54.189 9.751 1.00 0.00 C ATOM 0 H THR A 25 50.677 53.075 12.736 1.00 0.00 H new ATOM 0 HA THR A 25 49.776 51.891 10.248 1.00 0.00 H new ATOM 0 HG21 THR A 25 52.025 54.626 9.118 1.00 0.00 H new ATOM 0 HG22 THR A 25 50.297 54.216 9.229 1.00 0.00 H new ATOM 0 HG23 THR A 25 51.177 54.760 10.677 1.00 0.00 H new ATOM 354 N CYS A 26 50.074 49.798 11.414 1.00 0.00 N ATOM 355 CA CYS A 26 50.347 48.398 11.470 1.00 0.00 C ATOM 356 C CYS A 26 49.329 48.003 10.444 1.00 0.00 C ATOM 357 O CYS A 26 48.313 48.683 10.351 1.00 0.00 O ATOM 358 CB CYS A 26 50.167 47.716 12.831 1.00 0.00 C ATOM 359 SG CYS A 26 48.561 47.885 13.654 1.00 0.00 S ATOM 0 H CYS A 26 49.081 50.013 11.320 1.00 0.00 H new ATOM 0 HA CYS A 26 51.385 48.112 11.298 1.00 0.00 H new ATOM 0 HB2 CYS A 26 50.367 46.652 12.702 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.931 48.105 13.504 1.00 0.00 H new ATOM 364 N ASN A 27 49.853 47.064 9.639 1.00 0.00 N ATOM 365 CA ASN A 27 49.693 47.098 8.215 1.00 0.00 C ATOM 366 C ASN A 27 50.775 47.935 7.620 1.00 0.00 C ATOM 367 O ASN A 27 51.162 47.599 6.503 1.00 0.00 O ATOM 368 CB ASN A 27 48.294 47.201 7.584 1.00 0.00 C ATOM 369 CG ASN A 27 47.443 46.153 8.269 1.00 0.00 C ATOM 370 OD1 ASN A 27 47.769 44.966 8.359 1.00 0.00 O ATOM 371 ND2 ASN A 27 46.293 46.605 8.827 1.00 0.00 N ATOM 0 H ASN A 27 50.395 46.269 9.978 1.00 0.00 H new ATOM 0 HA ASN A 27 49.817 46.062 7.899 1.00 0.00 H new ATOM 0 HB2 ASN A 27 47.875 48.197 7.727 1.00 0.00 H new ATOM 0 HB3 ASN A 27 48.338 47.025 6.509 1.00 0.00 H new ATOM 0 HD21 ASN A 27 45.683 45.961 9.330 1.00 0.00 H new ATOM 0 HD22 ASN A 27 46.038 47.589 8.744 1.00 0.00 H new ATOM 378 N CYS A 28 51.359 48.960 8.260 1.00 0.00 N ATOM 379 CA CYS A 28 52.682 49.430 7.970 1.00 0.00 C ATOM 380 C CYS A 28 53.823 48.615 8.460 1.00 0.00 C ATOM 381 O CYS A 28 55.010 48.698 8.166 1.00 0.00 O ATOM 382 CB CYS A 28 52.964 50.831 8.540 1.00 0.00 C ATOM 383 SG CYS A 28 51.616 52.045 8.385 1.00 0.00 S ATOM 0 H CYS A 28 50.898 49.482 9.005 1.00 0.00 H new ATOM 0 HA CYS A 28 52.647 49.389 6.881 1.00 0.00 H new ATOM 0 HB2 CYS A 28 53.213 50.728 9.596 1.00 0.00 H new ATOM 0 HB3 CYS A 28 53.846 51.233 8.042 1.00 0.00 H new ATOM 388 N HIS A 29 53.437 47.715 9.390 1.00 0.00 N ATOM 389 CA HIS A 29 54.368 47.215 10.352 1.00 0.00 C ATOM 390 C HIS A 29 53.642 46.200 11.171 1.00 0.00 C ATOM 391 O HIS A 29 52.549 45.823 10.758 1.00 0.00 O ATOM 392 CB HIS A 29 55.022 48.297 11.223 1.00 0.00 C ATOM 393 CG HIS A 29 56.099 47.777 12.127 1.00 0.00 C ATOM 394 ND1 HIS A 29 57.055 46.953 11.574 1.00 0.00 N ATOM 395 CD2 HIS A 29 56.298 47.998 13.463 1.00 0.00 C ATOM 396 CE1 HIS A 29 57.860 46.646 12.578 1.00 0.00 C ATOM 397 NE2 HIS A 29 57.432 47.250 13.713 1.00 0.00 N ATOM 0 H HIS A 29 52.492 47.340 9.473 1.00 0.00 H new ATOM 0 HA HIS A 29 55.213 46.770 9.826 1.00 0.00 H new ATOM 0 HB2 HIS A 29 55.444 49.066 10.575 1.00 0.00 H new ATOM 0 HB3 HIS A 29 54.253 48.777 11.828 1.00 0.00 H new ATOM 0 HD2 HIS A 29 55.718 48.601 14.146 1.00 0.00 H new ATOM 0 HE1 HIS A 29 58.729 46.009 12.504 1.00 0.00 H new ATOM 0 HE2 HIS A 29 57.884 47.164 14.624 1.00 0.00 H new ATOM 405 N ILE A 30 54.244 45.649 12.237 1.00 0.00 N ATOM 406 CA ILE A 30 53.612 44.717 13.134 1.00 0.00 C ATOM 407 C ILE A 30 52.654 45.451 13.999 1.00 0.00 C ATOM 408 O ILE A 30 52.738 46.650 14.243 1.00 0.00 O ATOM 409 CB ILE A 30 54.601 43.866 13.873 1.00 0.00 C ATOM 410 CG1 ILE A 30 55.681 43.362 12.910 1.00 0.00 C ATOM 411 CG2 ILE A 30 53.954 42.793 14.767 1.00 0.00 C ATOM 412 CD1 ILE A 30 55.109 42.370 11.894 1.00 0.00 C ATOM 0 H ILE A 30 55.210 45.857 12.490 1.00 0.00 H new ATOM 0 HA ILE A 30 53.037 43.989 12.561 1.00 0.00 H new ATOM 0 HB ILE A 30 55.111 44.489 14.608 1.00 0.00 H new ATOM 0 HG12 ILE A 30 56.124 44.208 12.384 1.00 0.00 H new ATOM 0 HG13 ILE A 30 56.480 42.884 13.476 1.00 0.00 H new ATOM 0 HG21 ILE A 30 54.733 42.219 15.268 1.00 0.00 H new ATOM 0 HG22 ILE A 30 53.321 43.274 15.513 1.00 0.00 H new ATOM 0 HG23 ILE A 30 53.349 42.125 14.154 1.00 0.00 H new ATOM 0 HD11 ILE A 30 55.903 42.034 11.227 1.00 0.00 H new ATOM 0 HD12 ILE A 30 54.689 41.513 12.420 1.00 0.00 H new ATOM 0 HD13 ILE A 30 54.327 42.857 11.311 1.00 0.00 H new HETATM 424 N DHA A 31 51.626 44.720 14.460 1.00 0.00 N HETATM 425 CA DHA A 31 50.424 45.120 14.992 1.00 0.00 C HETATM 426 CB DHA A 31 49.163 44.642 14.324 1.00 0.00 C HETATM 427 C DHA A 31 50.256 45.804 16.300 1.00 0.00 C HETATM 428 O DHA A 31 49.474 45.307 17.100 1.00 0.00 O HETATM 0 HB2 DHA A 31 48.191 44.939 14.718 1.00 0.00 H new HETATM 0 HB1 DHA A 31 49.222 43.999 13.446 1.00 0.00 H new ATOM 432 N LYS A 32 51.068 46.819 16.645 1.00 0.00 N ATOM 433 CA LYS A 32 51.362 47.135 18.006 1.00 0.00 C ATOM 434 C LYS A 32 51.663 48.620 18.130 1.00 0.00 C ATOM 435 O LYS A 32 52.798 49.020 18.519 1.00 0.00 O ATOM 436 CB LYS A 32 52.602 46.347 18.443 1.00 0.00 C ATOM 437 CG LYS A 32 53.787 46.459 17.482 1.00 0.00 C ATOM 438 CD LYS A 32 55.154 46.036 18.017 1.00 0.00 C ATOM 439 CE LYS A 32 55.510 46.789 19.296 1.00 0.00 C ATOM 440 NZ LYS A 32 55.257 48.242 19.142 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 50.774 49.481 17.884 1.00 0.00 O ATOM 0 H LYS A 32 51.527 47.429 15.968 1.00 0.00 H new ATOM 0 HA LYS A 32 50.507 46.877 18.632 1.00 0.00 H new ATOM 0 HB2 LYS A 32 52.913 46.697 19.427 1.00 0.00 H new ATOM 0 HB3 LYS A 32 52.332 45.296 18.549 1.00 0.00 H new ATOM 0 HG2 LYS A 32 53.567 45.857 16.600 1.00 0.00 H new ATOM 0 HG3 LYS A 32 53.858 47.495 17.151 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.154 44.964 18.213 1.00 0.00 H new ATOM 0 HD3 LYS A 32 55.916 46.222 17.260 1.00 0.00 H new ATOM 0 HE2 LYS A 32 54.923 46.400 20.128 1.00 0.00 H new ATOM 0 HE3 LYS A 32 56.559 46.622 19.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 55.661 48.753 19.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 55.700 48.580 18.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 54.232 48.413 19.100 1.00 0.00 H new TER 455 LYS A 32