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+ 165:sc= 1.35 (180deg=1.21) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0.675 K(o=0.67,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.359 X(o=-0.36,f=-0.39) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 29 HIS : no HD1:sc= -3.64! C(o=-3.6!,f=-2.8!) USER MOD Single : A 32 LYS NZ :NH3+ -167:sc= 1.23 (180deg=1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 36.046 59.470 14.175 1.00 0.00 N ATOM 2 CA TRP A 1 35.680 58.579 15.299 1.00 0.00 C ATOM 3 C TRP A 1 36.747 57.560 15.555 1.00 0.00 C ATOM 4 O TRP A 1 37.638 57.342 14.735 1.00 0.00 O ATOM 5 CB TRP A 1 34.357 57.866 14.962 1.00 0.00 C ATOM 6 CG TRP A 1 33.217 58.837 14.770 1.00 0.00 C ATOM 7 CD1 TRP A 1 32.685 59.327 13.608 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.412 59.398 15.820 1.00 0.00 C ATOM 9 NE1 TRP A 1 31.632 60.176 13.857 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.459 60.226 15.215 1.00 0.00 C ATOM 11 CE3 TRP A 1 32.407 59.259 17.178 1.00 0.00 C ATOM 12 CZ2 TRP A 1 30.587 60.981 15.951 1.00 0.00 C ATOM 13 CZ3 TRP A 1 31.526 60.013 17.913 1.00 0.00 C ATOM 14 CH2 TRP A 1 30.593 60.830 17.317 1.00 0.00 C ATOM 0 H1 TRP A 1 35.204 59.990 13.855 1.00 0.00 H new ATOM 0 H2 TRP A 1 36.771 60.146 14.490 1.00 0.00 H new ATOM 0 H3 TRP A 1 36.421 58.901 13.389 1.00 0.00 H new ATOM 0 HA TRP A 1 35.568 59.183 16.199 1.00 0.00 H new ATOM 0 HB2 TRP A 1 34.486 57.276 14.055 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.108 57.170 15.763 1.00 0.00 H new ATOM 0 HD1 TRP A 1 33.046 59.079 12.621 1.00 0.00 H new ATOM 0 HE1 TRP A 1 31.081 60.676 13.159 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.082 58.570 17.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 29.913 61.676 15.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 31.567 59.963 18.991 1.00 0.00 H new ATOM 0 HH2 TRP A 1 29.866 61.352 17.922 1.00 0.00 H new ATOM 27 N LYS A 2 36.778 57.049 16.798 1.00 0.00 N ATOM 28 CA LYS A 2 37.942 56.471 17.387 1.00 0.00 C ATOM 29 C LYS A 2 38.085 55.023 17.095 1.00 0.00 C ATOM 30 O LYS A 2 39.074 54.612 16.488 1.00 0.00 O ATOM 31 CB LYS A 2 37.925 56.724 18.909 1.00 0.00 C ATOM 32 CG LYS A 2 38.292 58.165 19.259 1.00 0.00 C ATOM 33 CD LYS A 2 38.303 58.445 20.770 1.00 0.00 C ATOM 34 CE LYS A 2 38.847 59.822 21.125 1.00 0.00 C ATOM 35 NZ LYS A 2 39.102 59.939 22.576 1.00 0.00 N1+ ATOM 0 H LYS A 2 35.964 57.038 17.413 1.00 0.00 H new ATOM 0 HA LYS A 2 38.810 56.954 16.939 1.00 0.00 H new ATOM 0 HB2 LYS A 2 36.934 56.498 19.302 1.00 0.00 H new ATOM 0 HB3 LYS A 2 38.624 56.044 19.396 1.00 0.00 H new ATOM 0 HG2 LYS A 2 39.276 58.391 18.848 1.00 0.00 H new ATOM 0 HG3 LYS A 2 37.584 58.839 18.778 1.00 0.00 H new ATOM 0 HD2 LYS A 2 37.288 58.353 21.157 1.00 0.00 H new ATOM 0 HD3 LYS A 2 38.905 57.685 21.269 1.00 0.00 H new ATOM 0 HE2 LYS A 2 39.770 60.004 20.575 1.00 0.00 H new ATOM 0 HE3 LYS A 2 38.136 60.588 20.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 39.472 60.888 22.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 38.215 59.789 23.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 39.799 59.223 22.865 1.00 0.00 H new ATOM 49 N SER A 3 37.074 54.183 17.382 1.00 0.00 N ATOM 50 CA SER A 3 37.090 52.751 17.429 1.00 0.00 C ATOM 51 C SER A 3 38.143 52.062 18.218 1.00 0.00 C ATOM 52 O SER A 3 39.078 51.447 17.715 1.00 0.00 O ATOM 53 CB SER A 3 36.520 52.156 16.130 1.00 0.00 C ATOM 0 H SER A 3 36.148 54.548 17.604 1.00 0.00 H new ATOM 0 HA SER A 3 36.375 52.426 18.185 1.00 0.00 H new ATOM 58 N GLN A 4 38.040 52.255 19.539 1.00 0.00 N ATOM 59 CA GLN A 4 38.973 52.018 20.605 1.00 0.00 C ATOM 60 C GLN A 4 40.186 52.881 20.695 1.00 0.00 C ATOM 61 O GLN A 4 40.967 52.876 21.650 1.00 0.00 O ATOM 62 CB GLN A 4 39.345 50.525 20.683 1.00 0.00 C ATOM 63 CG GLN A 4 38.218 49.495 20.593 1.00 0.00 C ATOM 64 CD GLN A 4 37.303 49.526 21.806 1.00 0.00 C ATOM 65 OE1 GLN A 4 37.706 49.104 22.894 1.00 0.00 O ATOM 66 NE2 GLN A 4 36.007 49.858 21.553 1.00 0.00 N ATOM 0 H GLN A 4 37.172 52.634 19.917 1.00 0.00 H new ATOM 0 HA GLN A 4 38.409 52.332 21.483 1.00 0.00 H new ATOM 0 HB2 GLN A 4 40.053 50.316 19.881 1.00 0.00 H new ATOM 0 HB3 GLN A 4 39.872 50.361 21.623 1.00 0.00 H new ATOM 0 HG2 GLN A 4 37.631 49.682 19.694 1.00 0.00 H new ATOM 0 HG3 GLN A 4 38.648 48.499 20.492 1.00 0.00 H new ATOM 0 HE21 GLN A 4 35.739 50.201 20.631 1.00 0.00 H new ATOM 0 HE22 GLN A 4 35.304 49.763 22.286 1.00 0.00 H new HETATM 75 N DHA A 5 40.220 53.912 19.827 1.00 0.00 N HETATM 76 CA DHA A 5 41.332 54.661 19.532 1.00 0.00 C HETATM 77 CB DHA A 5 41.455 56.011 20.181 1.00 0.00 C HETATM 78 C DHA A 5 42.004 54.392 18.242 1.00 0.00 C HETATM 79 O DHA A 5 42.832 55.154 17.742 1.00 0.00 O HETATM 0 HB2 DHA A 5 42.322 56.638 19.974 1.00 0.00 H new HETATM 0 HB1 DHA A 5 40.677 56.363 20.859 1.00 0.00 H new ATOM 83 N PHE A 6 41.575 53.284 17.609 1.00 0.00 N ATOM 84 CA PHE A 6 42.276 52.705 16.503 1.00 0.00 C ATOM 85 C PHE A 6 41.433 51.766 15.720 1.00 0.00 C ATOM 86 O PHE A 6 41.828 50.613 15.564 1.00 0.00 O ATOM 87 CB PHE A 6 43.722 52.292 16.848 1.00 0.00 C ATOM 88 CG PHE A 6 43.803 51.464 18.087 1.00 0.00 C ATOM 89 CD1 PHE A 6 43.657 50.108 17.977 1.00 0.00 C ATOM 90 CD2 PHE A 6 43.809 51.939 19.383 1.00 0.00 C ATOM 91 CE1 PHE A 6 43.557 49.244 19.046 1.00 0.00 C ATOM 92 CE2 PHE A 6 43.688 51.145 20.491 1.00 0.00 C ATOM 93 CZ PHE A 6 43.519 49.786 20.305 1.00 0.00 C ATOM 0 H PHE A 6 40.727 52.781 17.870 1.00 0.00 H new ATOM 0 HA PHE A 6 42.465 53.485 15.765 1.00 0.00 H new ATOM 0 HB2 PHE A 6 44.145 51.733 16.014 1.00 0.00 H new ATOM 0 HB3 PHE A 6 44.331 53.187 16.973 1.00 0.00 H new ATOM 0 HD1 PHE A 6 43.617 49.686 16.984 1.00 0.00 H new ATOM 0 HD2 PHE A 6 43.916 53.003 19.532 1.00 0.00 H new ATOM 0 HE1 PHE A 6 43.510 48.175 18.897 1.00 0.00 H new ATOM 0 HE2 PHE A 6 43.724 51.569 21.484 1.00 0.00 H new ATOM 0 HZ PHE A 6 43.356 49.145 21.159 1.00 0.00 H new ATOM 103 N CYS A 7 40.294 52.178 15.137 1.00 0.00 N ATOM 104 CA CYS A 7 39.712 51.524 14.008 1.00 0.00 C ATOM 105 C CYS A 7 39.890 52.366 12.792 1.00 0.00 C ATOM 106 O CYS A 7 39.819 51.865 11.672 1.00 0.00 O ATOM 107 CB CYS A 7 38.269 51.139 14.351 1.00 0.00 C ATOM 108 SG CYS A 7 37.335 52.684 14.590 1.00 0.00 S ATOM 0 H CYS A 7 39.764 52.987 15.459 1.00 0.00 H new ATOM 0 HA CYS A 7 40.215 50.587 13.768 1.00 0.00 H new ATOM 0 HB2 CYS A 7 37.830 50.545 13.550 1.00 0.00 H new ATOM 0 HB3 CYS A 7 38.239 50.529 15.254 1.00 0.00 H new ATOM 113 N THR A 8 40.166 53.682 12.953 1.00 0.00 N ATOM 114 CA THR A 8 41.191 54.288 12.161 1.00 0.00 C ATOM 115 C THR A 8 42.100 54.910 13.171 1.00 0.00 C ATOM 116 O THR A 8 41.530 55.445 14.117 1.00 0.00 O ATOM 117 CB THR A 8 40.743 55.208 11.068 1.00 0.00 C ATOM 118 CG2 THR A 8 40.849 54.418 9.752 1.00 0.00 C ATOM 0 H THR A 8 39.694 54.304 13.610 1.00 0.00 H new ATOM 0 HA THR A 8 41.693 53.541 11.546 1.00 0.00 H new ATOM 0 HG21 THR A 8 40.532 55.049 8.922 1.00 0.00 H new ATOM 0 HG22 THR A 8 41.882 54.107 9.597 1.00 0.00 H new ATOM 0 HG23 THR A 8 40.209 53.538 9.804 1.00 0.00 H new ATOM 125 N PRO A 9 43.401 54.891 13.201 1.00 0.00 N ATOM 126 CA PRO A 9 44.185 55.345 14.310 1.00 0.00 C ATOM 127 C PRO A 9 44.290 56.828 14.213 1.00 0.00 C ATOM 128 O PRO A 9 44.674 57.531 15.154 1.00 0.00 O ATOM 129 CB PRO A 9 45.542 54.719 14.033 1.00 0.00 C ATOM 130 CG PRO A 9 45.709 54.483 12.517 1.00 0.00 C ATOM 131 CD PRO A 9 44.229 54.274 12.178 1.00 0.00 C ATOM 0 HA PRO A 9 43.786 55.089 15.291 1.00 0.00 H new ATOM 0 HB2 PRO A 9 46.335 55.371 14.398 1.00 0.00 H new ATOM 0 HB3 PRO A 9 45.634 53.775 14.570 1.00 0.00 H new ATOM 0 HG2 PRO A 9 46.149 55.335 11.999 1.00 0.00 H new ATOM 0 HG3 PRO A 9 46.326 53.615 12.286 1.00 0.00 H new ATOM 0 HD2 PRO A 9 44.004 54.708 11.204 1.00 0.00 H new ATOM 0 HD3 PRO A 9 44.008 53.209 12.111 1.00 0.00 H new ATOM 139 N GLY A 10 43.890 57.465 13.104 1.00 0.00 N ATOM 140 CA GLY A 10 43.716 58.881 12.936 1.00 0.00 C ATOM 141 C GLY A 10 42.515 59.220 12.139 1.00 0.00 C ATOM 142 O GLY A 10 42.540 59.942 11.139 1.00 0.00 O ATOM 0 H GLY A 10 43.669 56.951 12.251 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.641 59.352 13.916 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.599 59.296 12.449 1.00 0.00 H new ATOM 146 N CYS A 11 41.386 58.587 12.497 1.00 0.00 N ATOM 147 CA CYS A 11 40.224 58.413 11.681 1.00 0.00 C ATOM 148 C CYS A 11 39.381 59.543 11.202 1.00 0.00 C ATOM 149 O CYS A 11 38.756 59.397 10.143 1.00 0.00 O ATOM 150 CB CYS A 11 39.253 57.330 12.183 1.00 0.00 C ATOM 151 SG CYS A 11 39.051 55.865 11.129 1.00 0.00 S ATOM 0 H CYS A 11 41.277 58.168 13.420 1.00 0.00 H new ATOM 0 HA CYS A 11 40.812 58.143 10.803 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.591 56.999 13.165 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.274 57.788 12.320 1.00 0.00 H new ATOM 156 N VAL A 12 39.153 60.619 11.965 1.00 0.00 N ATOM 157 CA VAL A 12 39.873 61.336 12.967 1.00 0.00 C ATOM 158 C VAL A 12 39.640 60.731 14.319 1.00 0.00 C ATOM 159 O VAL A 12 38.547 60.277 14.649 1.00 0.00 O ATOM 160 CB VAL A 12 39.745 62.822 12.979 1.00 0.00 C ATOM 161 CG1 VAL A 12 40.207 63.286 11.593 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.281 63.285 13.159 1.00 0.00 C ATOM 0 H VAL A 12 38.253 61.083 11.841 1.00 0.00 H new ATOM 0 HA VAL A 12 40.916 61.210 12.677 1.00 0.00 H new ATOM 0 HB VAL A 12 40.326 63.231 13.805 1.00 0.00 H new ATOM 0 HG11 VAL A 12 40.139 64.372 11.531 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.240 62.978 11.432 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.571 62.839 10.829 1.00 0.00 H new ATOM 0 HG21 VAL A 12 38.242 64.374 13.161 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.675 62.901 12.338 1.00 0.00 H new ATOM 0 HG23 VAL A 12 37.893 62.906 14.105 1.00 0.00 H new ATOM 172 N THR A 13 40.640 60.717 15.215 1.00 0.00 N ATOM 173 CA THR A 13 40.464 60.347 16.577 1.00 0.00 C ATOM 174 C THR A 13 40.335 61.554 17.437 1.00 0.00 C ATOM 175 O THR A 13 40.224 61.511 18.668 1.00 0.00 O ATOM 176 CB THR A 13 41.428 59.346 17.133 1.00 0.00 C ATOM 177 CG2 THR A 13 41.304 58.176 16.140 1.00 0.00 C ATOM 0 H THR A 13 41.600 60.971 14.982 1.00 0.00 H new ATOM 0 HA THR A 13 39.526 59.792 16.588 1.00 0.00 H new ATOM 0 HG21 THR A 13 41.971 57.369 16.443 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.276 57.813 16.131 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.577 58.516 15.141 1.00 0.00 H new ATOM 184 N GLY A 14 40.416 62.685 16.716 1.00 0.00 N ATOM 185 CA GLY A 14 40.257 64.040 17.147 1.00 0.00 C ATOM 186 C GLY A 14 41.496 64.607 17.748 1.00 0.00 C ATOM 187 O GLY A 14 41.499 65.772 18.147 1.00 0.00 O ATOM 0 H GLY A 14 40.616 62.642 15.717 1.00 0.00 H new ATOM 0 HA2 GLY A 14 39.958 64.653 16.297 1.00 0.00 H new ATOM 0 HA3 GLY A 14 39.449 64.091 17.877 1.00 0.00 H new ATOM 191 N VAL A 15 42.537 63.749 17.715 1.00 0.00 N ATOM 192 CA VAL A 15 43.797 64.211 18.214 1.00 0.00 C ATOM 193 C VAL A 15 44.580 65.116 17.335 1.00 0.00 C ATOM 194 O VAL A 15 45.395 65.856 17.881 1.00 0.00 O ATOM 195 CB VAL A 15 44.518 63.040 18.829 1.00 0.00 C ATOM 196 CG1 VAL A 15 45.549 62.452 17.860 1.00 0.00 C ATOM 197 CG2 VAL A 15 45.164 63.598 20.103 1.00 0.00 C ATOM 0 H VAL A 15 42.513 62.791 17.365 1.00 0.00 H new ATOM 0 HA VAL A 15 43.610 64.939 19.004 1.00 0.00 H new ATOM 0 HB VAL A 15 43.846 62.213 19.058 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.053 61.609 18.332 1.00 0.00 H new ATOM 0 HG12 VAL A 15 45.045 62.113 16.955 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.283 63.215 17.603 1.00 0.00 H new ATOM 0 HG21 VAL A 15 45.711 62.804 20.612 1.00 0.00 H new ATOM 0 HG22 VAL A 15 45.852 64.401 19.840 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.389 63.986 20.764 1.00 0.00 H new ATOM 207 N LEU A 16 44.449 65.273 16.003 1.00 0.00 N ATOM 208 CA LEU A 16 43.584 64.691 15.019 1.00 0.00 C ATOM 209 C LEU A 16 44.046 63.346 14.572 1.00 0.00 C ATOM 210 O LEU A 16 43.198 62.463 14.483 1.00 0.00 O ATOM 211 CB LEU A 16 43.594 65.610 13.792 1.00 0.00 C ATOM 212 CG LEU A 16 42.804 66.913 14.025 1.00 0.00 C ATOM 213 CD1 LEU A 16 43.329 68.194 13.369 1.00 0.00 C ATOM 214 CD2 LEU A 16 41.304 66.749 13.739 1.00 0.00 C ATOM 0 H LEU A 16 45.072 65.935 15.540 1.00 0.00 H new ATOM 0 HA LEU A 16 42.595 64.580 15.464 1.00 0.00 H new ATOM 0 HB2 LEU A 16 44.624 65.855 13.534 1.00 0.00 H new ATOM 0 HB3 LEU A 16 43.169 65.079 12.940 1.00 0.00 H new ATOM 0 HG LEU A 16 42.973 67.074 15.090 1.00 0.00 H new ATOM 0 HD11 LEU A 16 42.673 69.027 13.621 1.00 0.00 H new ATOM 0 HD12 LEU A 16 44.335 68.402 13.732 1.00 0.00 H new ATOM 0 HD13 LEU A 16 43.353 68.065 12.287 1.00 0.00 H new ATOM 0 HD21 LEU A 16 40.794 67.695 13.918 1.00 0.00 H new ATOM 0 HD22 LEU A 16 41.162 66.452 12.700 1.00 0.00 H new ATOM 0 HD23 LEU A 16 40.890 65.983 14.395 1.00 0.00 H new ATOM 226 N GLN A 17 45.352 63.103 14.360 1.00 0.00 N ATOM 227 CA GLN A 17 45.938 61.852 14.002 1.00 0.00 C ATOM 228 C GLN A 17 47.037 61.345 14.868 1.00 0.00 C ATOM 229 O GLN A 17 47.770 62.072 15.539 1.00 0.00 O ATOM 230 CB GLN A 17 46.456 62.083 12.574 1.00 0.00 C ATOM 231 CG GLN A 17 45.363 62.733 11.719 1.00 0.00 C ATOM 232 CD GLN A 17 45.443 62.428 10.228 1.00 0.00 C ATOM 233 OE1 GLN A 17 46.243 62.991 9.491 1.00 0.00 O ATOM 234 NE2 GLN A 17 44.678 61.418 9.733 1.00 0.00 N ATOM 0 H GLN A 17 46.050 63.842 14.447 1.00 0.00 H new ATOM 0 HA GLN A 17 45.183 61.073 14.112 1.00 0.00 H new ATOM 0 HB2 GLN A 17 47.339 62.722 12.597 1.00 0.00 H new ATOM 0 HB3 GLN A 17 46.760 61.135 12.131 1.00 0.00 H new ATOM 0 HG2 GLN A 17 44.391 62.407 12.089 1.00 0.00 H new ATOM 0 HG3 GLN A 17 45.410 63.813 11.856 1.00 0.00 H new ATOM 0 HE21 GLN A 17 44.008 60.942 10.338 1.00 0.00 H new ATOM 0 HE22 GLN A 17 44.774 61.137 8.757 1.00 0.00 H new HETATM 243 N MDH A 18 47.176 60.017 15.006 1.00 0.00 N HETATM 244 CA MDH A 18 47.988 59.526 15.991 1.00 0.00 C HETATM 245 C MDH A 18 47.394 59.252 17.317 1.00 0.00 C HETATM 246 O MDH A 18 47.930 59.463 18.399 1.00 0.00 O HETATM 247 CB MDH A 18 49.003 58.463 15.709 1.00 0.00 C HETATM 248 CG MDH A 18 50.249 58.826 14.947 1.00 0.00 C HETATM 0 HG3 MDH A 18 49.976 59.209 13.964 1.00 0.00 H new HETATM 0 HG2 MDH A 18 50.800 59.591 15.494 1.00 0.00 H new HETATM 0 HG1 MDH A 18 50.875 57.941 14.830 1.00 0.00 H new HETATM 0 HB MDH A 18 48.842 57.440 16.051 1.00 0.00 H new ATOM 254 N CYS A 19 46.133 58.765 17.353 1.00 0.00 N ATOM 255 CA CYS A 19 45.361 58.502 18.523 1.00 0.00 C ATOM 256 C CYS A 19 45.644 57.242 19.266 1.00 0.00 C ATOM 257 O CYS A 19 45.268 57.082 20.423 1.00 0.00 O ATOM 258 CB CYS A 19 43.854 58.481 18.173 1.00 0.00 C ATOM 259 SG CYS A 19 43.169 59.858 17.214 1.00 0.00 S ATOM 0 H CYS A 19 45.624 58.542 16.498 1.00 0.00 H new ATOM 0 HA CYS A 19 45.654 59.317 19.185 1.00 0.00 H new ATOM 0 HB2 CYS A 19 43.655 57.562 17.622 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.297 58.419 19.108 1.00 0.00 H new ATOM 264 N PHE A 20 46.507 56.386 18.698 1.00 0.00 N ATOM 265 CA PHE A 20 47.332 55.484 19.440 1.00 0.00 C ATOM 266 C PHE A 20 48.553 55.335 18.592 1.00 0.00 C ATOM 267 O PHE A 20 48.538 55.615 17.398 1.00 0.00 O ATOM 268 CB PHE A 20 46.618 54.134 19.550 1.00 0.00 C ATOM 269 CG PHE A 20 47.406 53.060 20.218 1.00 0.00 C ATOM 270 CD1 PHE A 20 47.657 53.216 21.565 1.00 0.00 C ATOM 271 CD2 PHE A 20 47.928 52.000 19.524 1.00 0.00 C ATOM 272 CE1 PHE A 20 48.464 52.310 22.200 1.00 0.00 C ATOM 273 CE2 PHE A 20 48.819 51.159 20.152 1.00 0.00 C ATOM 274 CZ PHE A 20 49.092 51.319 21.492 1.00 0.00 C ATOM 0 H PHE A 20 46.637 56.318 17.689 1.00 0.00 H new ATOM 0 HA PHE A 20 47.557 55.832 20.448 1.00 0.00 H new ATOM 0 HB2 PHE A 20 45.687 54.276 20.098 1.00 0.00 H new ATOM 0 HB3 PHE A 20 46.350 53.798 18.548 1.00 0.00 H new ATOM 0 HD1 PHE A 20 47.223 54.041 22.111 1.00 0.00 H new ATOM 0 HD2 PHE A 20 47.644 51.826 18.497 1.00 0.00 H new ATOM 0 HE1 PHE A 20 48.607 52.377 23.268 1.00 0.00 H new ATOM 0 HE2 PHE A 20 49.304 50.373 19.593 1.00 0.00 H new ATOM 0 HZ PHE A 20 49.798 50.666 21.983 1.00 0.00 H new ATOM 284 N ILE A 21 49.684 54.901 19.178 1.00 0.00 N ATOM 285 CA ILE A 21 50.944 54.632 18.549 1.00 0.00 C ATOM 286 C ILE A 21 51.482 53.346 19.085 1.00 0.00 C ATOM 287 O ILE A 21 51.297 53.067 20.263 1.00 0.00 O ATOM 288 CB ILE A 21 51.968 55.705 18.821 1.00 0.00 C ATOM 289 CG1 ILE A 21 52.166 56.078 20.300 1.00 0.00 C ATOM 290 CG2 ILE A 21 51.610 56.924 17.966 1.00 0.00 C ATOM 291 CD1 ILE A 21 53.592 56.576 20.520 1.00 0.00 C ATOM 0 H ILE A 21 49.719 54.723 20.182 1.00 0.00 H new ATOM 0 HA ILE A 21 50.768 54.590 17.474 1.00 0.00 H new ATOM 0 HB ILE A 21 52.941 55.299 18.544 1.00 0.00 H new ATOM 0 HG12 ILE A 21 51.453 56.850 20.589 1.00 0.00 H new ATOM 0 HG13 ILE A 21 51.972 55.212 20.932 1.00 0.00 H new ATOM 0 HG21 ILE A 21 52.336 57.718 18.143 1.00 0.00 H new ATOM 0 HG22 ILE A 21 51.625 56.646 16.912 1.00 0.00 H new ATOM 0 HG23 ILE A 21 50.614 57.276 18.234 1.00 0.00 H new ATOM 0 HD11 ILE A 21 53.728 56.839 21.569 1.00 0.00 H new ATOM 0 HD12 ILE A 21 54.298 55.791 20.249 1.00 0.00 H new ATOM 0 HD13 ILE A 21 53.770 57.454 19.900 1.00 0.00 H new ATOM 303 N GLN A 22 52.193 52.463 18.362 1.00 0.00 N ATOM 304 CA GLN A 22 52.678 52.610 17.032 1.00 0.00 C ATOM 305 C GLN A 22 51.980 51.872 15.932 1.00 0.00 C ATOM 306 O GLN A 22 52.315 51.960 14.751 1.00 0.00 O ATOM 307 CB GLN A 22 54.214 52.531 16.896 1.00 0.00 C ATOM 308 CG GLN A 22 54.854 53.377 15.790 1.00 0.00 C ATOM 309 CD GLN A 22 54.449 54.842 15.869 1.00 0.00 C ATOM 310 OE1 GLN A 22 53.571 55.168 15.072 1.00 0.00 O ATOM 311 NE2 GLN A 22 55.125 55.731 16.646 1.00 0.00 N ATOM 0 H GLN A 22 52.451 51.557 18.754 1.00 0.00 H new ATOM 0 HA GLN A 22 52.378 53.643 16.854 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.655 52.827 17.848 1.00 0.00 H new ATOM 0 HB3 GLN A 22 54.487 51.489 16.728 1.00 0.00 H new ATOM 0 HG2 GLN A 22 55.939 53.299 15.859 1.00 0.00 H new ATOM 0 HG3 GLN A 22 54.567 52.976 14.818 1.00 0.00 H new ATOM 0 HE21 GLN A 22 55.844 55.402 17.290 1.00 0.00 H new ATOM 0 HE22 GLN A 22 54.913 56.727 16.585 1.00 0.00 H new ATOM 320 N THR A 23 50.902 51.124 16.198 1.00 0.00 N ATOM 321 CA THR A 23 49.892 50.726 15.277 1.00 0.00 C ATOM 322 C THR A 23 49.118 51.790 14.576 1.00 0.00 C ATOM 323 O THR A 23 48.102 51.627 13.899 1.00 0.00 O ATOM 324 CB THR A 23 49.113 49.510 15.702 1.00 0.00 C ATOM 325 CG2 THR A 23 47.966 49.811 16.673 1.00 0.00 C ATOM 0 H THR A 23 50.723 50.768 17.137 1.00 0.00 H new ATOM 0 HA THR A 23 50.493 50.385 14.434 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.455 48.884 16.931 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.366 50.268 17.578 1.00 0.00 H new ATOM 0 HG23 THR A 23 47.261 50.495 16.202 1.00 0.00 H new ATOM 332 N ALA A 24 49.589 53.036 14.772 1.00 0.00 N ATOM 333 CA ALA A 24 49.446 54.051 13.771 1.00 0.00 C ATOM 334 C ALA A 24 50.279 54.058 12.531 1.00 0.00 C ATOM 335 O ALA A 24 49.904 54.714 11.555 1.00 0.00 O ATOM 336 CB ALA A 24 49.468 55.468 14.358 1.00 0.00 C ATOM 0 H ALA A 24 50.067 53.340 15.620 1.00 0.00 H new ATOM 0 HA ALA A 24 48.470 53.731 13.406 1.00 0.00 H new ATOM 0 HB1 ALA A 24 49.356 56.196 13.555 1.00 0.00 H new ATOM 0 HB2 ALA A 24 48.648 55.581 15.067 1.00 0.00 H new ATOM 0 HB3 ALA A 24 50.416 55.635 14.870 1.00 0.00 H new ATOM 342 N THR A 25 51.290 53.190 12.409 1.00 0.00 N ATOM 343 CA THR A 25 51.224 52.247 11.340 1.00 0.00 C ATOM 344 C THR A 25 51.213 50.867 11.901 1.00 0.00 C ATOM 345 O THR A 25 52.215 50.325 12.363 1.00 0.00 O ATOM 346 CB THR A 25 52.312 52.412 10.321 1.00 0.00 C ATOM 347 CG2 THR A 25 52.603 53.869 9.908 1.00 0.00 C ATOM 0 H THR A 25 52.111 53.136 13.011 1.00 0.00 H new ATOM 0 HA THR A 25 50.297 52.436 10.799 1.00 0.00 H new ATOM 0 HG21 THR A 25 53.404 53.885 9.169 1.00 0.00 H new ATOM 0 HG22 THR A 25 51.704 54.312 9.479 1.00 0.00 H new ATOM 0 HG23 THR A 25 52.907 54.442 10.784 1.00 0.00 H new ATOM 354 N CYS A 26 50.037 50.206 11.851 1.00 0.00 N ATOM 355 CA CYS A 26 49.847 48.787 11.834 1.00 0.00 C ATOM 356 C CYS A 26 48.620 48.688 10.983 1.00 0.00 C ATOM 357 O CYS A 26 47.894 49.675 10.878 1.00 0.00 O ATOM 358 CB CYS A 26 49.714 48.142 13.224 1.00 0.00 C ATOM 359 SG CYS A 26 48.334 48.709 14.265 1.00 0.00 S ATOM 0 H CYS A 26 49.150 50.708 11.820 1.00 0.00 H new ATOM 0 HA CYS A 26 50.701 48.229 11.451 1.00 0.00 H new ATOM 0 HB2 CYS A 26 49.618 47.065 13.090 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.643 48.314 13.768 1.00 0.00 H new ATOM 364 N ASN A 27 48.509 47.657 10.134 1.00 0.00 N ATOM 365 CA ASN A 27 48.353 47.844 8.726 1.00 0.00 C ATOM 366 C ASN A 27 49.651 48.095 8.051 1.00 0.00 C ATOM 367 O ASN A 27 49.945 47.438 7.049 1.00 0.00 O ATOM 368 CB ASN A 27 47.201 48.730 8.237 1.00 0.00 C ATOM 369 CG ASN A 27 46.986 48.557 6.741 1.00 0.00 C ATOM 370 OD1 ASN A 27 47.293 49.559 6.093 1.00 0.00 O ATOM 371 ND2 ASN A 27 46.534 47.406 6.177 1.00 0.00 N ATOM 0 H ASN A 27 48.527 46.680 10.426 1.00 0.00 H new ATOM 0 HA ASN A 27 47.987 46.873 8.392 1.00 0.00 H new ATOM 0 HB2 ASN A 27 46.287 48.474 8.773 1.00 0.00 H new ATOM 0 HB3 ASN A 27 47.419 49.774 8.459 1.00 0.00 H new ATOM 0 HD21 ASN A 27 46.433 47.340 5.164 1.00 0.00 H new ATOM 0 HD22 ASN A 27 46.295 46.609 6.767 1.00 0.00 H new ATOM 378 N CYS A 28 50.600 48.804 8.692 1.00 0.00 N ATOM 379 CA CYS A 28 51.944 48.866 8.228 1.00 0.00 C ATOM 380 C CYS A 28 52.737 47.652 8.574 1.00 0.00 C ATOM 381 O CYS A 28 53.367 46.986 7.751 1.00 0.00 O ATOM 382 CB CYS A 28 52.688 50.037 8.882 1.00 0.00 C ATOM 383 SG CYS A 28 51.765 51.602 8.794 1.00 0.00 S ATOM 0 H CYS A 28 50.427 49.339 9.543 1.00 0.00 H new ATOM 0 HA CYS A 28 51.864 48.970 7.146 1.00 0.00 H new ATOM 0 HB2 CYS A 28 52.886 49.797 9.926 1.00 0.00 H new ATOM 0 HB3 CYS A 28 53.655 50.164 8.395 1.00 0.00 H new ATOM 388 N HIS A 29 52.719 47.286 9.876 1.00 0.00 N ATOM 389 CA HIS A 29 52.935 45.929 10.263 1.00 0.00 C ATOM 390 C HIS A 29 52.440 45.813 11.663 1.00 0.00 C ATOM 391 O HIS A 29 52.169 46.820 12.319 1.00 0.00 O ATOM 392 CB HIS A 29 54.410 45.492 10.258 1.00 0.00 C ATOM 393 CG HIS A 29 54.661 44.072 10.661 1.00 0.00 C ATOM 394 ND1 HIS A 29 54.287 43.025 9.830 1.00 0.00 N ATOM 395 CD2 HIS A 29 55.007 43.565 11.877 1.00 0.00 C ATOM 396 CE1 HIS A 29 54.435 41.933 10.549 1.00 0.00 C ATOM 397 NE2 HIS A 29 54.879 42.190 11.804 1.00 0.00 N ATOM 0 H HIS A 29 52.556 47.929 10.651 1.00 0.00 H new ATOM 0 HA HIS A 29 52.421 45.292 9.543 1.00 0.00 H new ATOM 0 HB2 HIS A 29 54.813 45.644 9.257 1.00 0.00 H new ATOM 0 HB3 HIS A 29 54.967 46.146 10.929 1.00 0.00 H new ATOM 0 HD2 HIS A 29 55.323 44.133 12.740 1.00 0.00 H new ATOM 0 HE1 HIS A 29 54.226 40.940 10.180 1.00 0.00 H new ATOM 0 HE2 HIS A 29 55.077 41.512 12.540 1.00 0.00 H new ATOM 405 N ILE A 30 52.234 44.569 12.134 1.00 0.00 N ATOM 406 CA ILE A 30 51.542 44.109 13.295 1.00 0.00 C ATOM 407 C ILE A 30 51.673 44.957 14.510 1.00 0.00 C ATOM 408 O ILE A 30 52.755 45.415 14.870 1.00 0.00 O ATOM 409 CB ILE A 30 51.746 42.649 13.599 1.00 0.00 C ATOM 410 CG1 ILE A 30 51.601 41.834 12.299 1.00 0.00 C ATOM 411 CG2 ILE A 30 50.851 42.131 14.728 1.00 0.00 C ATOM 412 CD1 ILE A 30 52.054 40.369 12.349 1.00 0.00 C ATOM 0 H ILE A 30 52.612 43.775 11.618 1.00 0.00 H new ATOM 0 HA ILE A 30 50.501 44.223 12.993 1.00 0.00 H new ATOM 0 HB ILE A 30 52.758 42.521 13.982 1.00 0.00 H new ATOM 0 HG12 ILE A 30 50.553 41.856 11.999 1.00 0.00 H new ATOM 0 HG13 ILE A 30 52.167 42.339 11.516 1.00 0.00 H new ATOM 0 HG21 ILE A 30 51.051 41.072 14.894 1.00 0.00 H new ATOM 0 HG22 ILE A 30 51.060 42.687 15.642 1.00 0.00 H new ATOM 0 HG23 ILE A 30 49.805 42.264 14.453 1.00 0.00 H new ATOM 0 HD11 ILE A 30 51.900 39.907 11.374 1.00 0.00 H new ATOM 0 HD12 ILE A 30 53.111 40.324 12.609 1.00 0.00 H new ATOM 0 HD13 ILE A 30 51.472 39.834 13.099 1.00 0.00 H new HETATM 424 N DHA A 31 50.557 45.050 15.266 1.00 0.00 N HETATM 425 CA DHA A 31 50.166 45.825 16.326 1.00 0.00 C HETATM 426 CB DHA A 31 48.677 45.883 16.522 1.00 0.00 C HETATM 427 C DHA A 31 51.045 46.402 17.373 1.00 0.00 C HETATM 428 O DHA A 31 50.759 46.226 18.553 1.00 0.00 O HETATM 0 HB2 DHA A 31 48.257 46.472 17.337 1.00 0.00 H new HETATM 0 HB1 DHA A 31 48.017 45.336 15.849 1.00 0.00 H new HETATM 0 H DHA A 31 49.857 44.577 14.694 1.00 0.00 H new ATOM 432 N LYS A 32 52.016 47.255 16.983 1.00 0.00 N ATOM 433 CA LYS A 32 52.972 47.859 17.855 1.00 0.00 C ATOM 434 C LYS A 32 52.569 49.214 18.403 1.00 0.00 C ATOM 435 O LYS A 32 51.358 49.521 18.317 1.00 0.00 O ATOM 436 CB LYS A 32 54.384 47.990 17.248 1.00 0.00 C ATOM 437 CG LYS A 32 54.517 48.769 15.938 1.00 0.00 C ATOM 438 CD LYS A 32 54.423 47.772 14.788 1.00 0.00 C ATOM 439 CE LYS A 32 55.092 48.207 13.482 1.00 0.00 C ATOM 440 NZ LYS A 32 54.662 49.548 13.023 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 53.422 49.998 18.923 1.00 0.00 O ATOM 0 H LYS A 32 52.136 47.534 16.009 1.00 0.00 H new ATOM 0 HA LYS A 32 52.998 47.146 18.679 1.00 0.00 H new ATOM 0 HB2 LYS A 32 55.027 48.465 17.989 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.775 46.986 17.084 1.00 0.00 H new ATOM 0 HG2 LYS A 32 53.730 49.519 15.858 1.00 0.00 H new ATOM 0 HG3 LYS A 32 55.468 49.301 15.905 1.00 0.00 H new ATOM 0 HD2 LYS A 32 54.870 46.831 15.109 1.00 0.00 H new ATOM 0 HD3 LYS A 32 53.370 47.573 14.588 1.00 0.00 H new ATOM 0 HE2 LYS A 32 56.173 48.206 13.618 1.00 0.00 H new ATOM 0 HE3 LYS A 32 54.868 47.475 12.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 54.970 49.694 12.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.626 49.617 13.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 55.088 50.276 13.631 1.00 0.00 H new TER 455 LYS A 32