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+ -147:sc= 1.16 (180deg=0.98) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.12) USER MOD Single : A 17 GLN : amide:sc= -0.406 X(o=-0.41,f=-0.031) USER MOD Single : A 22 GLN : amide:sc= -0.0999 X(o=-0.1,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.212 K(o=-0.21,f=-3.1!) USER MOD Single : A 29 HIS : no HD1:sc= -2.22! C(o=-2.2!,f=-2.2!) USER MOD Single : A 32 LYS NZ :NH3+ -145:sc= 1.16 (180deg=-1.96!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 35.876 59.504 15.384 1.00 0.00 N ATOM 2 CA TRP A 1 35.502 58.803 16.633 1.00 0.00 C ATOM 3 C TRP A 1 36.515 57.811 17.080 1.00 0.00 C ATOM 4 O TRP A 1 37.344 57.422 16.249 1.00 0.00 O ATOM 5 CB TRP A 1 34.128 58.110 16.581 1.00 0.00 C ATOM 6 CG TRP A 1 32.875 58.945 16.543 1.00 0.00 C ATOM 7 CD1 TRP A 1 31.939 58.914 15.544 1.00 0.00 C ATOM 8 CD2 TRP A 1 32.412 59.842 17.565 1.00 0.00 C ATOM 9 NE1 TRP A 1 30.873 59.662 15.960 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.118 60.246 17.182 1.00 0.00 C ATOM 11 CE3 TRP A 1 32.941 60.193 18.769 1.00 0.00 C ATOM 12 CZ2 TRP A 1 30.475 61.257 17.838 1.00 0.00 C ATOM 13 CZ3 TRP A 1 32.195 61.071 19.519 1.00 0.00 C ATOM 14 CH2 TRP A 1 31.016 61.616 19.051 1.00 0.00 C ATOM 0 H1 TRP A 1 35.508 60.476 15.408 1.00 0.00 H new ATOM 0 H2 TRP A 1 36.912 59.528 15.296 1.00 0.00 H new ATOM 0 H3 TRP A 1 35.471 59.001 14.569 1.00 0.00 H new ATOM 0 HA TRP A 1 35.449 59.614 17.360 1.00 0.00 H new ATOM 0 HB2 TRP A 1 34.119 57.469 15.700 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.059 57.457 17.451 1.00 0.00 H new ATOM 0 HD1 TRP A 1 32.027 58.394 14.601 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.007 59.773 15.432 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.888 59.806 19.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 29.600 61.742 17.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 32.542 61.343 20.505 1.00 0.00 H new ATOM 0 HH2 TRP A 1 30.502 62.348 19.657 1.00 0.00 H new ATOM 27 N LYS A 2 36.600 57.490 18.379 1.00 0.00 N ATOM 28 CA LYS A 2 37.737 56.898 19.012 1.00 0.00 C ATOM 29 C LYS A 2 37.539 55.434 19.194 1.00 0.00 C ATOM 30 O LYS A 2 38.519 54.830 19.621 1.00 0.00 O ATOM 31 CB LYS A 2 38.036 57.533 20.379 1.00 0.00 C ATOM 32 CG LYS A 2 38.013 59.057 20.307 1.00 0.00 C ATOM 33 CD LYS A 2 38.112 59.669 21.700 1.00 0.00 C ATOM 34 CE LYS A 2 37.697 61.144 21.662 1.00 0.00 C ATOM 35 NZ LYS A 2 38.121 61.792 22.924 1.00 0.00 N1+ ATOM 0 H LYS A 2 35.830 57.653 19.028 1.00 0.00 H new ATOM 0 HA LYS A 2 38.586 57.079 18.353 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.301 57.191 21.108 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.012 57.199 20.730 1.00 0.00 H new ATOM 0 HG2 LYS A 2 38.841 59.409 19.691 1.00 0.00 H new ATOM 0 HG3 LYS A 2 37.094 59.388 19.824 1.00 0.00 H new ATOM 0 HD2 LYS A 2 37.472 59.121 22.392 1.00 0.00 H new ATOM 0 HD3 LYS A 2 39.133 59.581 22.072 1.00 0.00 H new ATOM 0 HE2 LYS A 2 38.156 61.643 20.809 1.00 0.00 H new ATOM 0 HE3 LYS A 2 36.617 61.229 21.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 37.844 62.794 22.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 37.663 61.318 23.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 39.154 61.719 23.022 1.00 0.00 H new ATOM 49 N SER A 3 36.428 54.774 18.802 1.00 0.00 N ATOM 50 CA SER A 3 36.034 53.453 18.426 1.00 0.00 C ATOM 51 C SER A 3 36.566 52.244 19.113 1.00 0.00 C ATOM 52 O SER A 3 36.679 51.159 18.545 1.00 0.00 O ATOM 53 CB SER A 3 35.971 53.255 16.908 1.00 0.00 C ATOM 0 H SER A 3 35.587 55.348 18.739 1.00 0.00 H new ATOM 0 HA SER A 3 35.040 53.481 18.873 1.00 0.00 H new ATOM 58 N GLN A 4 36.875 52.222 20.422 1.00 0.00 N ATOM 59 CA GLN A 4 37.474 51.214 21.231 1.00 0.00 C ATOM 60 C GLN A 4 38.880 50.864 20.865 1.00 0.00 C ATOM 61 O GLN A 4 39.583 50.470 21.794 1.00 0.00 O ATOM 62 CB GLN A 4 36.638 49.921 21.305 1.00 0.00 C ATOM 63 CG GLN A 4 35.170 50.182 21.660 1.00 0.00 C ATOM 64 CD GLN A 4 34.984 51.207 22.776 1.00 0.00 C ATOM 65 OE1 GLN A 4 35.315 50.930 23.924 1.00 0.00 O ATOM 66 NE2 GLN A 4 34.267 52.318 22.472 1.00 0.00 N ATOM 0 H GLN A 4 36.669 53.043 20.991 1.00 0.00 H new ATOM 0 HA GLN A 4 37.502 51.684 22.214 1.00 0.00 H new ATOM 0 HB2 GLN A 4 36.689 49.406 20.346 1.00 0.00 H new ATOM 0 HB3 GLN A 4 37.074 49.254 22.049 1.00 0.00 H new ATOM 0 HG2 GLN A 4 34.645 50.528 20.769 1.00 0.00 H new ATOM 0 HG3 GLN A 4 34.705 49.243 21.959 1.00 0.00 H new ATOM 0 HE21 GLN A 4 34.012 52.511 21.503 1.00 0.00 H new ATOM 0 HE22 GLN A 4 33.983 52.960 23.212 1.00 0.00 H new HETATM 75 N DHA A 5 39.471 51.129 19.686 1.00 0.00 N HETATM 76 CA DHA A 5 40.807 51.440 19.740 1.00 0.00 C HETATM 77 CB DHA A 5 41.849 50.364 19.642 1.00 0.00 C HETATM 78 C DHA A 5 41.075 52.730 19.048 1.00 0.00 C HETATM 79 O DHA A 5 41.613 53.656 19.653 1.00 0.00 O HETATM 0 HB2 DHA A 5 42.907 50.624 19.686 1.00 0.00 H new HETATM 0 HB1 DHA A 5 41.548 49.323 19.527 1.00 0.00 H new ATOM 83 N PHE A 6 40.662 52.747 17.772 1.00 0.00 N ATOM 84 CA PHE A 6 40.297 53.878 16.977 1.00 0.00 C ATOM 85 C PHE A 6 39.277 53.314 16.043 1.00 0.00 C ATOM 86 O PHE A 6 39.188 52.104 15.871 1.00 0.00 O ATOM 87 CB PHE A 6 41.554 54.565 16.410 1.00 0.00 C ATOM 88 CG PHE A 6 42.389 53.494 15.804 1.00 0.00 C ATOM 89 CD1 PHE A 6 42.004 52.836 14.662 1.00 0.00 C ATOM 90 CD2 PHE A 6 43.474 52.979 16.483 1.00 0.00 C ATOM 91 CE1 PHE A 6 42.676 51.723 14.204 1.00 0.00 C ATOM 92 CE2 PHE A 6 44.051 51.766 16.175 1.00 0.00 C ATOM 93 CZ PHE A 6 43.664 51.189 14.997 1.00 0.00 C ATOM 0 H PHE A 6 40.575 51.879 17.243 1.00 0.00 H new ATOM 0 HA PHE A 6 39.842 54.725 17.490 1.00 0.00 H new ATOM 0 HB2 PHE A 6 41.283 55.313 15.665 1.00 0.00 H new ATOM 0 HB3 PHE A 6 42.101 55.083 17.198 1.00 0.00 H new ATOM 0 HD1 PHE A 6 41.152 53.200 14.108 1.00 0.00 H new ATOM 0 HD2 PHE A 6 43.892 53.555 17.296 1.00 0.00 H new ATOM 0 HE1 PHE A 6 42.433 51.282 13.248 1.00 0.00 H new ATOM 0 HE2 PHE A 6 44.771 51.296 16.829 1.00 0.00 H new ATOM 0 HZ PHE A 6 44.153 50.280 14.678 1.00 0.00 H new ATOM 103 N CYS A 7 38.522 54.137 15.292 1.00 0.00 N ATOM 104 CA CYS A 7 37.714 53.558 14.264 1.00 0.00 C ATOM 105 C CYS A 7 38.396 53.604 12.939 1.00 0.00 C ATOM 106 O CYS A 7 38.073 52.859 12.023 1.00 0.00 O ATOM 107 CB CYS A 7 36.369 54.306 14.275 1.00 0.00 C ATOM 108 SG CYS A 7 35.865 54.795 15.954 1.00 0.00 S ATOM 0 H CYS A 7 38.469 55.151 15.387 1.00 0.00 H new ATOM 0 HA CYS A 7 37.543 52.498 14.451 1.00 0.00 H new ATOM 0 HB2 CYS A 7 36.444 55.194 13.647 1.00 0.00 H new ATOM 0 HB3 CYS A 7 35.599 53.671 13.837 1.00 0.00 H new ATOM 113 N THR A 8 39.333 54.579 12.919 1.00 0.00 N ATOM 114 CA THR A 8 40.256 55.031 11.938 1.00 0.00 C ATOM 115 C THR A 8 41.442 55.608 12.646 1.00 0.00 C ATOM 116 O THR A 8 41.232 56.181 13.709 1.00 0.00 O ATOM 117 CB THR A 8 39.772 55.969 10.870 1.00 0.00 C ATOM 118 CG2 THR A 8 39.312 55.080 9.708 1.00 0.00 C ATOM 0 H THR A 8 39.448 55.144 13.760 1.00 0.00 H new ATOM 0 HA THR A 8 40.488 54.139 11.355 1.00 0.00 H new ATOM 0 HG21 THR A 8 38.946 55.706 8.894 1.00 0.00 H new ATOM 0 HG22 THR A 8 40.150 54.479 9.355 1.00 0.00 H new ATOM 0 HG23 THR A 8 38.512 54.422 10.048 1.00 0.00 H new ATOM 125 N PRO A 9 42.627 55.373 12.176 1.00 0.00 N ATOM 126 CA PRO A 9 43.826 55.650 12.908 1.00 0.00 C ATOM 127 C PRO A 9 43.955 57.119 13.078 1.00 0.00 C ATOM 128 O PRO A 9 44.595 57.466 14.068 1.00 0.00 O ATOM 129 CB PRO A 9 44.964 54.958 12.144 1.00 0.00 C ATOM 130 CG PRO A 9 44.427 54.663 10.735 1.00 0.00 C ATOM 131 CD PRO A 9 42.914 54.605 10.976 1.00 0.00 C ATOM 0 HA PRO A 9 43.837 55.257 13.925 1.00 0.00 H new ATOM 0 HB2 PRO A 9 45.845 55.598 12.097 1.00 0.00 H new ATOM 0 HB3 PRO A 9 45.264 54.038 12.645 1.00 0.00 H new ATOM 0 HG2 PRO A 9 44.697 55.444 10.024 1.00 0.00 H new ATOM 0 HG3 PRO A 9 44.813 53.724 10.339 1.00 0.00 H new ATOM 0 HD2 PRO A 9 42.375 55.015 10.122 1.00 0.00 H new ATOM 0 HD3 PRO A 9 42.585 53.573 11.095 1.00 0.00 H new ATOM 139 N GLY A 10 43.334 57.862 12.129 1.00 0.00 N ATOM 140 CA GLY A 10 43.288 59.287 12.277 1.00 0.00 C ATOM 141 C GLY A 10 41.928 59.758 11.899 1.00 0.00 C ATOM 142 O GLY A 10 41.821 60.764 11.199 1.00 0.00 O ATOM 0 H GLY A 10 42.882 57.491 11.293 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.514 59.568 13.306 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.041 59.758 11.645 1.00 0.00 H new ATOM 146 N CYS A 11 40.871 59.054 12.342 1.00 0.00 N ATOM 147 CA CYS A 11 39.548 59.029 11.803 1.00 0.00 C ATOM 148 C CYS A 11 38.760 60.231 11.414 1.00 0.00 C ATOM 149 O CYS A 11 38.250 60.182 10.296 1.00 0.00 O ATOM 150 CB CYS A 11 38.681 57.986 12.540 1.00 0.00 C ATOM 151 SG CYS A 11 38.188 56.738 11.307 1.00 0.00 S ATOM 0 H CYS A 11 40.954 58.445 13.156 1.00 0.00 H new ATOM 0 HA CYS A 11 39.832 58.773 10.782 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.241 57.525 13.354 1.00 0.00 H new ATOM 0 HB3 CYS A 11 37.804 58.457 12.984 1.00 0.00 H new ATOM 156 N VAL A 12 38.513 61.219 12.294 1.00 0.00 N ATOM 157 CA VAL A 12 39.402 61.706 13.297 1.00 0.00 C ATOM 158 C VAL A 12 39.238 61.022 14.610 1.00 0.00 C ATOM 159 O VAL A 12 38.195 60.554 15.074 1.00 0.00 O ATOM 160 CB VAL A 12 39.443 63.195 13.467 1.00 0.00 C ATOM 161 CG1 VAL A 12 39.811 63.913 12.157 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.098 63.710 14.000 1.00 0.00 C ATOM 0 H VAL A 12 37.621 61.713 12.301 1.00 0.00 H new ATOM 0 HA VAL A 12 40.379 61.440 12.894 1.00 0.00 H new ATOM 0 HB VAL A 12 40.224 63.420 14.194 1.00 0.00 H new ATOM 0 HG11 VAL A 12 39.829 64.990 12.325 1.00 0.00 H new ATOM 0 HG12 VAL A 12 40.794 63.581 11.824 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.070 63.678 11.393 1.00 0.00 H new ATOM 0 HG21 VAL A 12 38.144 64.793 14.118 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.306 63.455 13.296 1.00 0.00 H new ATOM 0 HG23 VAL A 12 37.888 63.248 14.965 1.00 0.00 H new ATOM 172 N THR A 13 40.432 60.760 15.165 1.00 0.00 N ATOM 173 CA THR A 13 40.639 60.606 16.578 1.00 0.00 C ATOM 174 C THR A 13 40.984 61.891 17.239 1.00 0.00 C ATOM 175 O THR A 13 41.194 62.018 18.448 1.00 0.00 O ATOM 176 CB THR A 13 41.508 59.487 17.069 1.00 0.00 C ATOM 177 CG2 THR A 13 40.913 58.137 16.650 1.00 0.00 C ATOM 0 H THR A 13 41.285 60.651 14.616 1.00 0.00 H new ATOM 0 HA THR A 13 39.650 60.271 16.891 1.00 0.00 H new ATOM 0 HG21 THR A 13 41.551 57.330 17.011 1.00 0.00 H new ATOM 0 HG22 THR A 13 39.916 58.030 17.078 1.00 0.00 H new ATOM 0 HG23 THR A 13 40.848 58.090 15.563 1.00 0.00 H new ATOM 184 N GLY A 14 41.138 62.960 16.427 1.00 0.00 N ATOM 185 CA GLY A 14 41.037 64.321 16.872 1.00 0.00 C ATOM 186 C GLY A 14 42.182 64.764 17.712 1.00 0.00 C ATOM 187 O GLY A 14 42.099 65.799 18.374 1.00 0.00 O ATOM 0 H GLY A 14 41.339 62.874 15.431 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.963 64.973 16.002 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.114 64.440 17.440 1.00 0.00 H new ATOM 191 N VAL A 15 43.289 64.008 17.566 1.00 0.00 N ATOM 192 CA VAL A 15 44.603 64.170 18.105 1.00 0.00 C ATOM 193 C VAL A 15 45.531 64.994 17.274 1.00 0.00 C ATOM 194 O VAL A 15 46.532 65.484 17.783 1.00 0.00 O ATOM 195 CB VAL A 15 45.195 62.876 18.566 1.00 0.00 C ATOM 196 CG1 VAL A 15 45.648 62.116 17.312 1.00 0.00 C ATOM 197 CG2 VAL A 15 46.342 63.014 19.582 1.00 0.00 C ATOM 0 H VAL A 15 43.248 63.169 16.988 1.00 0.00 H new ATOM 0 HA VAL A 15 44.463 64.779 18.998 1.00 0.00 H new ATOM 0 HB VAL A 15 44.429 62.330 19.118 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.088 61.162 17.604 1.00 0.00 H new ATOM 0 HG12 VAL A 15 44.789 61.937 16.665 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.389 62.708 16.776 1.00 0.00 H new ATOM 0 HG21 VAL A 15 46.706 62.024 19.856 1.00 0.00 H new ATOM 0 HG22 VAL A 15 47.154 63.589 19.138 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.979 63.527 20.473 1.00 0.00 H new ATOM 207 N LEU A 16 45.325 65.366 15.994 1.00 0.00 N ATOM 208 CA LEU A 16 44.324 65.102 15.005 1.00 0.00 C ATOM 209 C LEU A 16 44.305 63.720 14.455 1.00 0.00 C ATOM 210 O LEU A 16 43.302 63.034 14.303 1.00 0.00 O ATOM 211 CB LEU A 16 44.366 66.183 13.904 1.00 0.00 C ATOM 212 CG LEU A 16 43.007 66.487 13.259 1.00 0.00 C ATOM 213 CD1 LEU A 16 41.937 67.162 14.133 1.00 0.00 C ATOM 214 CD2 LEU A 16 43.390 67.400 12.093 1.00 0.00 C ATOM 0 H LEU A 16 46.020 65.986 15.577 1.00 0.00 H new ATOM 0 HA LEU A 16 43.370 65.161 15.529 1.00 0.00 H new ATOM 0 HB2 LEU A 16 44.765 67.103 14.331 1.00 0.00 H new ATOM 0 HB3 LEU A 16 45.060 65.865 13.126 1.00 0.00 H new ATOM 0 HG LEU A 16 42.514 65.549 13.005 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.031 67.315 13.546 1.00 0.00 H new ATOM 0 HD12 LEU A 16 41.712 66.526 14.989 1.00 0.00 H new ATOM 0 HD13 LEU A 16 42.309 68.125 14.485 1.00 0.00 H new ATOM 0 HD21 LEU A 16 42.492 67.689 11.547 1.00 0.00 H new ATOM 0 HD22 LEU A 16 43.885 68.292 12.477 1.00 0.00 H new ATOM 0 HD23 LEU A 16 44.067 66.870 11.423 1.00 0.00 H new ATOM 226 N GLN A 17 45.519 63.250 14.093 1.00 0.00 N ATOM 227 CA GLN A 17 45.740 61.972 13.498 1.00 0.00 C ATOM 228 C GLN A 17 46.878 61.246 14.132 1.00 0.00 C ATOM 229 O GLN A 17 47.708 61.794 14.861 1.00 0.00 O ATOM 230 CB GLN A 17 46.008 62.047 11.980 1.00 0.00 C ATOM 231 CG GLN A 17 47.443 62.482 11.711 1.00 0.00 C ATOM 232 CD GLN A 17 47.770 62.371 10.227 1.00 0.00 C ATOM 233 OE1 GLN A 17 48.281 63.337 9.666 1.00 0.00 O ATOM 234 NE2 GLN A 17 47.327 61.283 9.552 1.00 0.00 N ATOM 0 H GLN A 17 46.377 63.786 14.222 1.00 0.00 H new ATOM 0 HA GLN A 17 44.810 61.428 13.666 1.00 0.00 H new ATOM 0 HB2 GLN A 17 45.826 61.074 11.524 1.00 0.00 H new ATOM 0 HB3 GLN A 17 45.316 62.750 11.517 1.00 0.00 H new ATOM 0 HG2 GLN A 17 47.585 63.510 12.044 1.00 0.00 H new ATOM 0 HG3 GLN A 17 48.130 61.863 12.287 1.00 0.00 H new ATOM 0 HE21 GLN A 17 46.909 60.503 10.060 1.00 0.00 H new ATOM 0 HE22 GLN A 17 47.412 61.244 8.536 1.00 0.00 H new HETATM 243 N MDH A 18 47.065 59.944 13.881 1.00 0.00 N HETATM 244 CA MDH A 18 47.832 59.211 14.755 1.00 0.00 C HETATM 245 C MDH A 18 47.301 58.936 16.104 1.00 0.00 C HETATM 246 O MDH A 18 47.888 59.229 17.150 1.00 0.00 O HETATM 247 CB MDH A 18 48.461 58.053 14.030 1.00 0.00 C HETATM 248 CG MDH A 18 49.683 58.421 13.239 1.00 0.00 C HETATM 0 HG3 MDH A 18 49.420 59.166 12.488 1.00 0.00 H new HETATM 0 HG2 MDH A 18 50.439 58.831 13.908 1.00 0.00 H new HETATM 0 HG1 MDH A 18 50.078 57.533 12.746 1.00 0.00 H new HETATM 0 HB MDH A 18 48.065 57.038 14.075 1.00 0.00 H new ATOM 254 N CYS A 19 46.112 58.331 16.261 1.00 0.00 N ATOM 255 CA CYS A 19 45.447 58.098 17.500 1.00 0.00 C ATOM 256 C CYS A 19 45.849 56.774 18.058 1.00 0.00 C ATOM 257 O CYS A 19 45.144 56.162 18.857 1.00 0.00 O ATOM 258 CB CYS A 19 43.931 58.163 17.249 1.00 0.00 C ATOM 259 SG CYS A 19 43.237 59.687 16.551 1.00 0.00 S ATOM 0 H CYS A 19 45.580 57.981 15.464 1.00 0.00 H new ATOM 0 HA CYS A 19 45.725 58.856 18.232 1.00 0.00 H new ATOM 0 HB2 CYS A 19 43.670 57.343 16.581 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.429 57.974 18.198 1.00 0.00 H new ATOM 264 N PHE A 20 46.974 56.147 17.661 1.00 0.00 N ATOM 265 CA PHE A 20 47.327 54.926 18.323 1.00 0.00 C ATOM 266 C PHE A 20 48.809 54.896 18.170 1.00 0.00 C ATOM 267 O PHE A 20 49.232 55.495 17.178 1.00 0.00 O ATOM 268 CB PHE A 20 46.713 53.720 17.611 1.00 0.00 C ATOM 269 CG PHE A 20 46.701 52.511 18.492 1.00 0.00 C ATOM 270 CD1 PHE A 20 45.653 52.315 19.355 1.00 0.00 C ATOM 271 CD2 PHE A 20 47.718 51.594 18.391 1.00 0.00 C ATOM 272 CE1 PHE A 20 45.726 51.294 20.268 1.00 0.00 C ATOM 273 CE2 PHE A 20 47.819 50.601 19.341 1.00 0.00 C ATOM 274 CZ PHE A 20 46.815 50.462 20.269 1.00 0.00 C ATOM 0 H PHE A 20 47.607 56.461 16.925 1.00 0.00 H new ATOM 0 HA PHE A 20 46.980 54.883 19.355 1.00 0.00 H new ATOM 0 HB2 PHE A 20 45.695 53.957 17.303 1.00 0.00 H new ATOM 0 HB3 PHE A 20 47.278 53.505 16.704 1.00 0.00 H new ATOM 0 HD1 PHE A 20 44.784 52.955 19.316 1.00 0.00 H new ATOM 0 HD2 PHE A 20 48.428 51.650 17.579 1.00 0.00 H new ATOM 0 HE1 PHE A 20 44.930 51.147 20.982 1.00 0.00 H new ATOM 0 HE2 PHE A 20 48.674 49.942 19.356 1.00 0.00 H new ATOM 0 HZ PHE A 20 46.885 49.682 21.013 1.00 0.00 H new ATOM 284 N ILE A 21 49.673 54.269 18.983 1.00 0.00 N ATOM 285 CA ILE A 21 51.034 53.995 18.652 1.00 0.00 C ATOM 286 C ILE A 21 51.268 52.532 18.814 1.00 0.00 C ATOM 287 O ILE A 21 50.736 51.954 19.756 1.00 0.00 O ATOM 288 CB ILE A 21 51.970 54.770 19.541 1.00 0.00 C ATOM 289 CG1 ILE A 21 51.663 56.265 19.558 1.00 0.00 C ATOM 290 CG2 ILE A 21 53.400 54.706 18.970 1.00 0.00 C ATOM 291 CD1 ILE A 21 52.345 57.008 20.706 1.00 0.00 C ATOM 0 H ILE A 21 49.412 53.938 19.912 1.00 0.00 H new ATOM 0 HA ILE A 21 51.227 54.299 17.623 1.00 0.00 H new ATOM 0 HB ILE A 21 51.860 54.329 20.532 1.00 0.00 H new ATOM 0 HG12 ILE A 21 51.978 56.705 18.612 1.00 0.00 H new ATOM 0 HG13 ILE A 21 50.585 56.407 19.632 1.00 0.00 H new ATOM 0 HG21 ILE A 21 54.075 55.268 19.616 1.00 0.00 H new ATOM 0 HG22 ILE A 21 53.726 53.667 18.921 1.00 0.00 H new ATOM 0 HG23 ILE A 21 53.412 55.138 17.969 1.00 0.00 H new ATOM 0 HD11 ILE A 21 52.085 58.066 20.660 1.00 0.00 H new ATOM 0 HD12 ILE A 21 52.011 56.593 21.657 1.00 0.00 H new ATOM 0 HD13 ILE A 21 53.426 56.896 20.621 1.00 0.00 H new ATOM 303 N GLN A 22 52.079 51.848 17.977 1.00 0.00 N ATOM 304 CA GLN A 22 52.434 52.207 16.645 1.00 0.00 C ATOM 305 C GLN A 22 51.575 51.675 15.554 1.00 0.00 C ATOM 306 O GLN A 22 51.657 52.221 14.455 1.00 0.00 O ATOM 307 CB GLN A 22 53.932 51.984 16.327 1.00 0.00 C ATOM 308 CG GLN A 22 54.609 52.879 15.275 1.00 0.00 C ATOM 309 CD GLN A 22 56.120 52.844 15.142 1.00 0.00 C ATOM 310 OE1 GLN A 22 56.880 51.883 15.021 1.00 0.00 O ATOM 311 NE2 GLN A 22 56.664 54.065 15.362 1.00 0.00 N ATOM 0 H GLN A 22 52.518 50.973 18.264 1.00 0.00 H new ATOM 0 HA GLN A 22 52.233 53.278 16.651 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.487 52.093 17.259 1.00 0.00 H new ATOM 0 HB3 GLN A 22 54.050 50.949 16.005 1.00 0.00 H new ATOM 0 HG2 GLN A 22 54.187 52.622 14.303 1.00 0.00 H new ATOM 0 HG3 GLN A 22 54.321 53.909 15.485 1.00 0.00 H new ATOM 0 HE21 GLN A 22 56.061 54.881 15.467 1.00 0.00 H new ATOM 0 HE22 GLN A 22 57.677 54.169 15.423 1.00 0.00 H new ATOM 320 N THR A 23 50.674 50.713 15.823 1.00 0.00 N ATOM 321 CA THR A 23 49.885 50.040 14.842 1.00 0.00 C ATOM 322 C THR A 23 48.845 50.875 14.167 1.00 0.00 C ATOM 323 O THR A 23 48.065 50.370 13.363 1.00 0.00 O ATOM 324 CB THR A 23 49.358 48.746 15.380 1.00 0.00 C ATOM 325 CG2 THR A 23 48.209 49.037 16.357 1.00 0.00 C ATOM 0 H THR A 23 50.488 50.390 16.772 1.00 0.00 H new ATOM 0 HA THR A 23 50.567 49.812 14.023 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.821 48.098 16.752 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.577 49.652 17.178 1.00 0.00 H new ATOM 0 HG23 THR A 23 47.413 49.567 15.835 1.00 0.00 H new ATOM 332 N ALA A 24 48.828 52.204 14.362 1.00 0.00 N ATOM 333 CA ALA A 24 48.350 53.163 13.423 1.00 0.00 C ATOM 334 C ALA A 24 49.099 53.228 12.136 1.00 0.00 C ATOM 335 O ALA A 24 48.493 53.645 11.143 1.00 0.00 O ATOM 336 CB ALA A 24 48.245 54.544 14.097 1.00 0.00 C ATOM 0 H ALA A 24 49.167 52.631 15.224 1.00 0.00 H new ATOM 0 HA ALA A 24 47.360 52.820 13.123 1.00 0.00 H new ATOM 0 HB1 ALA A 24 47.879 55.274 13.375 1.00 0.00 H new ATOM 0 HB2 ALA A 24 47.554 54.487 14.938 1.00 0.00 H new ATOM 0 HB3 ALA A 24 49.228 54.849 14.456 1.00 0.00 H new ATOM 342 N THR A 25 50.328 52.688 12.080 1.00 0.00 N ATOM 343 CA THR A 25 50.736 51.688 11.147 1.00 0.00 C ATOM 344 C THR A 25 51.137 50.403 11.793 1.00 0.00 C ATOM 345 O THR A 25 52.228 50.140 12.300 1.00 0.00 O ATOM 346 CB THR A 25 51.612 52.117 10.008 1.00 0.00 C ATOM 347 CG2 THR A 25 51.234 53.538 9.562 1.00 0.00 C ATOM 0 H THR A 25 51.074 52.964 12.718 1.00 0.00 H new ATOM 0 HA THR A 25 49.809 51.482 10.612 1.00 0.00 H new ATOM 0 HG21 THR A 25 51.875 53.842 8.734 1.00 0.00 H new ATOM 0 HG22 THR A 25 50.193 53.553 9.239 1.00 0.00 H new ATOM 0 HG23 THR A 25 51.366 54.228 10.395 1.00 0.00 H new ATOM 354 N CYS A 26 50.218 49.420 11.773 1.00 0.00 N ATOM 355 CA CYS A 26 50.464 48.013 11.891 1.00 0.00 C ATOM 356 C CYS A 26 49.479 47.420 10.948 1.00 0.00 C ATOM 357 O CYS A 26 48.566 48.134 10.541 1.00 0.00 O ATOM 358 CB CYS A 26 50.319 47.319 13.255 1.00 0.00 C ATOM 359 SG CYS A 26 48.755 47.556 14.156 1.00 0.00 S ATOM 0 H CYS A 26 49.225 49.626 11.666 1.00 0.00 H new ATOM 0 HA CYS A 26 51.526 47.863 11.696 1.00 0.00 H new ATOM 0 HB2 CYS A 26 50.462 46.249 13.105 1.00 0.00 H new ATOM 0 HB3 CYS A 26 51.132 47.662 13.895 1.00 0.00 H new ATOM 364 N ASN A 27 49.824 46.275 10.320 1.00 0.00 N ATOM 365 CA ASN A 27 49.592 46.056 8.928 1.00 0.00 C ATOM 366 C ASN A 27 50.323 47.004 8.042 1.00 0.00 C ATOM 367 O ASN A 27 50.608 46.623 6.902 1.00 0.00 O ATOM 368 CB ASN A 27 48.139 46.093 8.407 1.00 0.00 C ATOM 369 CG ASN A 27 47.504 44.900 9.110 1.00 0.00 C ATOM 370 OD1 ASN A 27 48.151 44.013 9.658 1.00 0.00 O ATOM 371 ND2 ASN A 27 46.151 44.780 9.071 1.00 0.00 N ATOM 0 H ASN A 27 50.272 45.490 10.792 1.00 0.00 H new ATOM 0 HA ASN A 27 49.955 45.030 8.875 1.00 0.00 H new ATOM 0 HB2 ASN A 27 47.640 47.027 8.664 1.00 0.00 H new ATOM 0 HB3 ASN A 27 48.095 45.995 7.322 1.00 0.00 H new ATOM 0 HD21 ASN A 27 45.699 43.968 9.491 1.00 0.00 H new ATOM 0 HD22 ASN A 27 45.588 45.502 8.622 1.00 0.00 H new ATOM 378 N CYS A 28 50.865 48.124 8.521 1.00 0.00 N ATOM 379 CA CYS A 28 52.123 48.636 8.069 1.00 0.00 C ATOM 380 C CYS A 28 53.320 47.779 8.310 1.00 0.00 C ATOM 381 O CYS A 28 54.225 47.581 7.502 1.00 0.00 O ATOM 382 CB CYS A 28 52.504 50.035 8.599 1.00 0.00 C ATOM 383 SG CYS A 28 51.127 51.215 8.507 1.00 0.00 S ATOM 0 H CYS A 28 50.424 48.695 9.242 1.00 0.00 H new ATOM 0 HA CYS A 28 51.902 48.670 7.002 1.00 0.00 H new ATOM 0 HB2 CYS A 28 52.836 49.950 9.634 1.00 0.00 H new ATOM 0 HB3 CYS A 28 53.347 50.420 8.025 1.00 0.00 H new ATOM 388 N HIS A 29 53.358 47.216 9.539 1.00 0.00 N ATOM 389 CA HIS A 29 54.309 46.223 9.917 1.00 0.00 C ATOM 390 C HIS A 29 53.636 45.476 11.027 1.00 0.00 C ATOM 391 O HIS A 29 52.423 45.556 11.180 1.00 0.00 O ATOM 392 CB HIS A 29 55.618 46.892 10.355 1.00 0.00 C ATOM 393 CG HIS A 29 56.808 46.005 10.579 1.00 0.00 C ATOM 394 ND1 HIS A 29 57.206 45.271 9.484 1.00 0.00 N ATOM 395 CD2 HIS A 29 57.592 45.780 11.662 1.00 0.00 C ATOM 396 CE1 HIS A 29 58.278 44.623 9.893 1.00 0.00 C ATOM 397 NE2 HIS A 29 58.530 44.882 11.200 1.00 0.00 N ATOM 0 H HIS A 29 52.707 47.463 10.285 1.00 0.00 H new ATOM 0 HA HIS A 29 54.589 45.549 9.107 1.00 0.00 H new ATOM 0 HB2 HIS A 29 55.887 47.631 9.601 1.00 0.00 H new ATOM 0 HB3 HIS A 29 55.425 47.436 11.280 1.00 0.00 H new ATOM 0 HD2 HIS A 29 57.503 46.204 12.651 1.00 0.00 H new ATOM 0 HE1 HIS A 29 58.876 43.973 9.271 1.00 0.00 H new ATOM 0 HE2 HIS A 29 59.288 44.479 11.750 1.00 0.00 H new ATOM 405 N ILE A 30 54.400 44.861 11.952 1.00 0.00 N ATOM 406 CA ILE A 30 54.175 44.400 13.289 1.00 0.00 C ATOM 407 C ILE A 30 53.203 45.192 14.101 1.00 0.00 C ATOM 408 O ILE A 30 53.390 46.377 14.372 1.00 0.00 O ATOM 409 CB ILE A 30 55.302 43.846 14.099 1.00 0.00 C ATOM 410 CG1 ILE A 30 56.137 42.867 13.255 1.00 0.00 C ATOM 411 CG2 ILE A 30 54.859 43.112 15.383 1.00 0.00 C ATOM 412 CD1 ILE A 30 55.453 41.718 12.531 1.00 0.00 C ATOM 0 H ILE A 30 55.365 44.651 11.699 1.00 0.00 H new ATOM 0 HA ILE A 30 53.675 43.476 12.997 1.00 0.00 H new ATOM 0 HB ILE A 30 55.886 44.715 14.402 1.00 0.00 H new ATOM 0 HG12 ILE A 30 56.666 43.455 12.505 1.00 0.00 H new ATOM 0 HG13 ILE A 30 56.892 42.434 13.912 1.00 0.00 H new ATOM 0 HG21 ILE A 30 55.737 42.741 15.912 1.00 0.00 H new ATOM 0 HG22 ILE A 30 54.313 43.802 16.026 1.00 0.00 H new ATOM 0 HG23 ILE A 30 54.214 42.274 15.119 1.00 0.00 H new ATOM 0 HD11 ILE A 30 56.197 41.135 11.989 1.00 0.00 H new ATOM 0 HD12 ILE A 30 54.950 41.079 13.257 1.00 0.00 H new ATOM 0 HD13 ILE A 30 54.721 42.115 11.828 1.00 0.00 H new HETATM 424 N DHA A 31 52.124 44.522 14.521 1.00 0.00 N HETATM 425 CA DHA A 31 51.185 44.702 15.502 1.00 0.00 C HETATM 426 CB DHA A 31 49.762 44.336 15.164 1.00 0.00 C HETATM 427 C DHA A 31 51.422 45.426 16.773 1.00 0.00 C HETATM 428 O DHA A 31 50.854 44.997 17.784 1.00 0.00 O HETATM 0 HB2 DHA A 31 48.976 44.460 15.909 1.00 0.00 H new HETATM 0 HB1 DHA A 31 49.519 43.947 14.175 1.00 0.00 H new ATOM 432 N LYS A 32 52.182 46.519 16.928 1.00 0.00 N ATOM 433 CA LYS A 32 52.523 46.985 18.237 1.00 0.00 C ATOM 434 C LYS A 32 52.139 48.455 18.359 1.00 0.00 C ATOM 435 O LYS A 32 53.042 49.281 18.673 1.00 0.00 O ATOM 436 CB LYS A 32 53.953 46.636 18.673 1.00 0.00 C ATOM 437 CG LYS A 32 54.961 46.797 17.533 1.00 0.00 C ATOM 438 CD LYS A 32 55.363 48.173 17.011 1.00 0.00 C ATOM 439 CE LYS A 32 56.324 48.925 17.942 1.00 0.00 C ATOM 440 NZ LYS A 32 55.617 49.519 19.095 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 50.947 48.765 18.121 1.00 0.00 O ATOM 0 H LYS A 32 52.558 47.076 16.161 1.00 0.00 H new ATOM 0 HA LYS A 32 51.934 46.436 18.972 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.244 47.277 19.506 1.00 0.00 H new ATOM 0 HB3 LYS A 32 53.980 45.609 19.037 1.00 0.00 H new ATOM 0 HG2 LYS A 32 55.877 46.298 17.848 1.00 0.00 H new ATOM 0 HG3 LYS A 32 54.570 46.238 16.683 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.832 48.059 16.033 1.00 0.00 H new ATOM 0 HD3 LYS A 32 54.465 48.774 16.866 1.00 0.00 H new ATOM 0 HE2 LYS A 32 57.093 48.241 18.300 1.00 0.00 H new ATOM 0 HE3 LYS A 32 56.832 49.711 17.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 56.062 50.425 19.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 54.620 49.680 18.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 55.671 48.871 19.907 1.00 0.00 H new TER 455 LYS A 32