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 Set 1.1: A 22 GLN : amide:sc= 0.993 K(o=3.3,f=-12!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 145:sc= 2.27 (180deg=-0.583) USER MOD Single : A 1 TRP N :NH3+ -159:sc= 1.28 (180deg=1.14) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.283 X(o=-0.28,f=-0.28) USER MOD Single : A 17 GLN : amide:sc= -0.0323 X(o=-0.032,f=-0.034) USER MOD Single : A 27 ASN : amide:sc=-0.00129 K(o=-0.0013,f=-0.83) USER MOD Single : A 29 HIS : no HD1:sc= -2.56! C(o=-2.6!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 35.907 60.332 15.142 1.00 0.00 N ATOM 2 CA TRP A 1 35.758 59.351 16.235 1.00 0.00 C ATOM 3 C TRP A 1 36.747 58.255 16.093 1.00 0.00 C ATOM 4 O TRP A 1 37.514 58.143 15.128 1.00 0.00 O ATOM 5 CB TRP A 1 34.324 58.807 16.151 1.00 0.00 C ATOM 6 CG TRP A 1 33.271 59.790 16.620 1.00 0.00 C ATOM 7 CD1 TRP A 1 32.178 60.193 15.922 1.00 0.00 C ATOM 8 CD2 TRP A 1 33.080 60.172 17.992 1.00 0.00 C ATOM 9 NE1 TRP A 1 31.416 60.981 16.746 1.00 0.00 N ATOM 10 CE2 TRP A 1 31.973 61.035 17.997 1.00 0.00 C ATOM 11 CE3 TRP A 1 33.843 59.940 19.105 1.00 0.00 C ATOM 12 CZ2 TRP A 1 31.500 61.457 19.200 1.00 0.00 C ATOM 13 CZ3 TRP A 1 33.377 60.413 20.309 1.00 0.00 C ATOM 14 CH2 TRP A 1 32.207 61.132 20.330 1.00 0.00 C ATOM 0 H1 TRP A 1 35.484 61.238 15.429 1.00 0.00 H new ATOM 0 H2 TRP A 1 36.917 60.471 14.936 1.00 0.00 H new ATOM 0 H3 TRP A 1 35.425 59.979 14.291 1.00 0.00 H new ATOM 0 HA TRP A 1 35.938 59.817 17.204 1.00 0.00 H new ATOM 0 HB2 TRP A 1 34.112 58.525 15.120 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.254 57.899 16.750 1.00 0.00 H new ATOM 0 HD1 TRP A 1 31.949 59.938 14.898 1.00 0.00 H new ATOM 0 HE1 TRP A 1 30.558 61.458 16.468 1.00 0.00 H new ATOM 0 HE3 TRP A 1 34.778 59.404 19.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 30.589 62.034 19.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 33.921 60.223 21.222 1.00 0.00 H new ATOM 0 HH2 TRP A 1 31.824 61.458 21.285 1.00 0.00 H new ATOM 27 N LYS A 2 36.937 57.493 17.181 1.00 0.00 N ATOM 28 CA LYS A 2 38.072 56.664 17.447 1.00 0.00 C ATOM 29 C LYS A 2 38.012 55.337 16.779 1.00 0.00 C ATOM 30 O LYS A 2 39.013 54.966 16.177 1.00 0.00 O ATOM 31 CB LYS A 2 38.245 56.410 18.960 1.00 0.00 C ATOM 32 CG LYS A 2 38.395 57.739 19.698 1.00 0.00 C ATOM 33 CD LYS A 2 39.096 57.528 21.042 1.00 0.00 C ATOM 34 CE LYS A 2 39.310 58.787 21.887 1.00 0.00 C ATOM 35 NZ LYS A 2 40.033 58.350 23.105 1.00 0.00 N1+ ATOM 0 H LYS A 2 36.247 57.453 17.931 1.00 0.00 H new ATOM 0 HA LYS A 2 38.917 57.223 17.044 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.384 55.865 19.347 1.00 0.00 H new ATOM 0 HB3 LYS A 2 39.122 55.786 19.135 1.00 0.00 H new ATOM 0 HG2 LYS A 2 38.967 58.438 19.088 1.00 0.00 H new ATOM 0 HG3 LYS A 2 37.414 58.186 19.859 1.00 0.00 H new ATOM 0 HD2 LYS A 2 38.513 56.816 21.626 1.00 0.00 H new ATOM 0 HD3 LYS A 2 40.067 57.069 20.856 1.00 0.00 H new ATOM 0 HE2 LYS A 2 39.887 59.531 21.338 1.00 0.00 H new ATOM 0 HE3 LYS A 2 38.357 59.249 22.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 40.206 59.171 23.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 39.459 57.649 23.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 40.942 57.922 22.835 1.00 0.00 H new ATOM 49 N SER A 3 36.931 54.563 16.999 1.00 0.00 N ATOM 50 CA SER A 3 36.853 53.187 16.610 1.00 0.00 C ATOM 51 C SER A 3 37.839 52.155 17.040 1.00 0.00 C ATOM 52 O SER A 3 38.504 51.512 16.231 1.00 0.00 O ATOM 53 CB SER A 3 36.160 53.059 15.236 1.00 0.00 C ATOM 0 H SER A 3 36.088 54.904 17.460 1.00 0.00 H new ATOM 0 HA SER A 3 36.224 52.750 17.386 1.00 0.00 H new ATOM 58 N GLN A 4 38.094 52.242 18.352 1.00 0.00 N ATOM 59 CA GLN A 4 38.973 51.512 19.221 1.00 0.00 C ATOM 60 C GLN A 4 40.255 52.263 19.131 1.00 0.00 C ATOM 61 O GLN A 4 41.245 51.907 19.770 1.00 0.00 O ATOM 62 CB GLN A 4 39.022 50.022 18.869 1.00 0.00 C ATOM 63 CG GLN A 4 37.742 49.226 19.118 1.00 0.00 C ATOM 64 CD GLN A 4 37.256 49.320 20.552 1.00 0.00 C ATOM 65 OE1 GLN A 4 37.933 49.007 21.533 1.00 0.00 O ATOM 66 NE2 GLN A 4 35.914 49.506 20.678 1.00 0.00 N ATOM 0 H GLN A 4 37.596 52.947 18.895 1.00 0.00 H new ATOM 0 HA GLN A 4 38.647 51.465 20.260 1.00 0.00 H new ATOM 0 HB2 GLN A 4 39.284 49.928 17.815 1.00 0.00 H new ATOM 0 HB3 GLN A 4 39.828 49.562 19.440 1.00 0.00 H new ATOM 0 HG2 GLN A 4 36.960 49.588 18.451 1.00 0.00 H new ATOM 0 HG3 GLN A 4 37.917 48.180 18.867 1.00 0.00 H new ATOM 0 HE21 GLN A 4 35.356 49.765 19.864 1.00 0.00 H new ATOM 0 HE22 GLN A 4 35.466 49.386 21.586 1.00 0.00 H new HETATM 75 N DHA A 5 40.287 53.378 18.382 1.00 0.00 N HETATM 76 CA DHA A 5 41.454 54.048 18.130 1.00 0.00 C HETATM 77 CB DHA A 5 42.075 54.984 19.126 1.00 0.00 C HETATM 78 C DHA A 5 42.055 53.857 16.783 1.00 0.00 C HETATM 79 O DHA A 5 43.084 54.479 16.560 1.00 0.00 O HETATM 0 HB2 DHA A 5 43.006 55.498 18.885 1.00 0.00 H new HETATM 0 HB1 DHA A 5 41.595 55.150 20.091 1.00 0.00 H new ATOM 83 N PHE A 6 41.409 53.015 15.960 1.00 0.00 N ATOM 84 CA PHE A 6 41.940 52.628 14.688 1.00 0.00 C ATOM 85 C PHE A 6 40.867 52.106 13.794 1.00 0.00 C ATOM 86 O PHE A 6 40.730 50.902 13.590 1.00 0.00 O ATOM 87 CB PHE A 6 43.152 51.678 14.770 1.00 0.00 C ATOM 88 CG PHE A 6 43.111 50.732 15.913 1.00 0.00 C ATOM 89 CD1 PHE A 6 42.278 49.637 15.873 1.00 0.00 C ATOM 90 CD2 PHE A 6 43.687 51.008 17.131 1.00 0.00 C ATOM 91 CE1 PHE A 6 41.953 48.946 17.025 1.00 0.00 C ATOM 92 CE2 PHE A 6 43.392 50.328 18.293 1.00 0.00 C ATOM 93 CZ PHE A 6 42.443 49.328 18.245 1.00 0.00 C ATOM 0 H PHE A 6 40.505 52.596 16.178 1.00 0.00 H new ATOM 0 HA PHE A 6 42.339 53.538 14.240 1.00 0.00 H new ATOM 0 HB2 PHE A 6 43.215 51.107 13.843 1.00 0.00 H new ATOM 0 HB3 PHE A 6 44.062 52.274 14.839 1.00 0.00 H new ATOM 0 HD1 PHE A 6 41.872 49.313 14.926 1.00 0.00 H new ATOM 0 HD2 PHE A 6 44.414 51.805 17.180 1.00 0.00 H new ATOM 0 HE1 PHE A 6 41.300 48.088 16.962 1.00 0.00 H new ATOM 0 HE2 PHE A 6 43.892 50.572 19.219 1.00 0.00 H new ATOM 0 HZ PHE A 6 42.094 48.856 19.151 1.00 0.00 H new ATOM 103 N CYS A 7 39.999 52.996 13.280 1.00 0.00 N ATOM 104 CA CYS A 7 38.975 52.486 12.416 1.00 0.00 C ATOM 105 C CYS A 7 38.956 53.419 11.262 1.00 0.00 C ATOM 106 O CYS A 7 38.805 53.073 10.102 1.00 0.00 O ATOM 107 CB CYS A 7 37.596 52.424 13.086 1.00 0.00 C ATOM 108 SG CYS A 7 36.985 53.943 13.880 1.00 0.00 S ATOM 0 H CYS A 7 39.997 54.003 13.445 1.00 0.00 H new ATOM 0 HA CYS A 7 39.190 51.456 12.130 1.00 0.00 H new ATOM 0 HB2 CYS A 7 36.868 52.121 12.333 1.00 0.00 H new ATOM 0 HB3 CYS A 7 37.622 51.637 13.839 1.00 0.00 H new ATOM 113 N THR A 8 39.149 54.691 11.658 1.00 0.00 N ATOM 114 CA THR A 8 40.129 55.492 10.999 1.00 0.00 C ATOM 115 C THR A 8 41.134 55.786 12.057 1.00 0.00 C ATOM 116 O THR A 8 40.802 56.390 13.075 1.00 0.00 O ATOM 117 CB THR A 8 39.713 56.733 10.254 1.00 0.00 C ATOM 118 CG2 THR A 8 39.452 56.391 8.784 1.00 0.00 C ATOM 0 H THR A 8 38.642 55.153 12.413 1.00 0.00 H new ATOM 0 HA THR A 8 40.490 54.914 10.148 1.00 0.00 H new ATOM 0 HG21 THR A 8 39.151 57.292 8.249 1.00 0.00 H new ATOM 0 HG22 THR A 8 40.361 55.990 8.337 1.00 0.00 H new ATOM 0 HG23 THR A 8 38.657 55.648 8.719 1.00 0.00 H new ATOM 125 N PRO A 9 42.408 55.566 11.909 1.00 0.00 N ATOM 126 CA PRO A 9 43.373 55.859 12.937 1.00 0.00 C ATOM 127 C PRO A 9 43.728 57.294 13.137 1.00 0.00 C ATOM 128 O PRO A 9 44.379 57.672 14.107 1.00 0.00 O ATOM 129 CB PRO A 9 44.505 54.907 12.569 1.00 0.00 C ATOM 130 CG PRO A 9 44.483 54.959 11.039 1.00 0.00 C ATOM 131 CD PRO A 9 42.966 54.867 10.768 1.00 0.00 C ATOM 0 HA PRO A 9 42.992 55.695 13.945 1.00 0.00 H new ATOM 0 HB2 PRO A 9 45.462 55.236 12.974 1.00 0.00 H new ATOM 0 HB3 PRO A 9 44.329 53.899 12.945 1.00 0.00 H new ATOM 0 HG2 PRO A 9 44.917 55.880 10.651 1.00 0.00 H new ATOM 0 HG3 PRO A 9 45.034 54.133 10.589 1.00 0.00 H new ATOM 0 HD2 PRO A 9 42.691 55.341 9.826 1.00 0.00 H new ATOM 0 HD3 PRO A 9 42.624 53.833 10.716 1.00 0.00 H new ATOM 139 N GLY A 10 43.349 58.036 12.078 1.00 0.00 N ATOM 140 CA GLY A 10 43.444 59.462 12.098 1.00 0.00 C ATOM 141 C GLY A 10 42.124 60.006 11.665 1.00 0.00 C ATOM 142 O GLY A 10 42.104 60.959 10.881 1.00 0.00 O ATOM 0 H GLY A 10 42.978 57.648 11.211 1.00 0.00 H new ATOM 0 HA2 GLY A 10 43.695 59.815 13.098 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.236 59.803 11.431 1.00 0.00 H new ATOM 146 N CYS A 11 41.035 59.375 12.138 1.00 0.00 N ATOM 147 CA CYS A 11 39.764 59.556 11.504 1.00 0.00 C ATOM 148 C CYS A 11 39.045 60.855 11.332 1.00 0.00 C ATOM 149 O CYS A 11 38.488 61.166 10.291 1.00 0.00 O ATOM 150 CB CYS A 11 38.755 58.554 12.097 1.00 0.00 C ATOM 151 SG CYS A 11 38.124 57.425 10.816 1.00 0.00 S ATOM 0 H CYS A 11 41.031 58.750 12.944 1.00 0.00 H new ATOM 0 HA CYS A 11 40.120 59.424 10.482 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.232 57.979 12.890 1.00 0.00 H new ATOM 0 HB3 CYS A 11 37.925 59.095 12.551 1.00 0.00 H new ATOM 156 N VAL A 12 39.037 61.758 12.328 1.00 0.00 N ATOM 157 CA VAL A 12 39.993 62.050 13.355 1.00 0.00 C ATOM 158 C VAL A 12 39.661 61.296 14.595 1.00 0.00 C ATOM 159 O VAL A 12 38.509 61.124 15.011 1.00 0.00 O ATOM 160 CB VAL A 12 40.026 63.504 13.706 1.00 0.00 C ATOM 161 CG1 VAL A 12 40.341 64.377 12.480 1.00 0.00 C ATOM 162 CG2 VAL A 12 38.668 63.999 14.252 1.00 0.00 C ATOM 0 H VAL A 12 38.232 62.377 12.423 1.00 0.00 H new ATOM 0 HA VAL A 12 40.966 61.757 12.962 1.00 0.00 H new ATOM 0 HB VAL A 12 40.804 63.598 14.464 1.00 0.00 H new ATOM 0 HG11 VAL A 12 40.356 65.426 12.775 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.315 64.099 12.076 1.00 0.00 H new ATOM 0 HG13 VAL A 12 39.576 64.225 11.719 1.00 0.00 H new ATOM 0 HG21 VAL A 12 38.738 65.060 14.494 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.896 63.849 13.497 1.00 0.00 H new ATOM 0 HG23 VAL A 12 38.411 63.438 15.151 1.00 0.00 H new ATOM 172 N THR A 13 40.732 60.921 15.323 1.00 0.00 N ATOM 173 CA THR A 13 40.594 60.495 16.682 1.00 0.00 C ATOM 174 C THR A 13 40.715 61.606 17.664 1.00 0.00 C ATOM 175 O THR A 13 40.796 61.395 18.868 1.00 0.00 O ATOM 176 CB THR A 13 41.438 59.289 16.967 1.00 0.00 C ATOM 177 CG2 THR A 13 41.099 58.136 16.005 1.00 0.00 C ATOM 0 H THR A 13 41.689 60.913 14.971 1.00 0.00 H new ATOM 0 HA THR A 13 39.566 60.162 16.820 1.00 0.00 H new ATOM 0 HG21 THR A 13 41.726 57.274 16.234 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.050 57.862 16.120 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.280 58.454 14.978 1.00 0.00 H new ATOM 184 N GLY A 14 40.761 62.836 17.108 1.00 0.00 N ATOM 185 CA GLY A 14 40.746 64.066 17.843 1.00 0.00 C ATOM 186 C GLY A 14 42.066 64.471 18.403 1.00 0.00 C ATOM 187 O GLY A 14 42.109 65.559 18.974 1.00 0.00 O ATOM 0 H GLY A 14 40.811 62.977 16.099 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.384 64.860 17.189 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.031 63.976 18.661 1.00 0.00 H new ATOM 191 N VAL A 15 43.072 63.632 18.069 1.00 0.00 N ATOM 192 CA VAL A 15 44.439 63.905 18.375 1.00 0.00 C ATOM 193 C VAL A 15 45.211 64.842 17.510 1.00 0.00 C ATOM 194 O VAL A 15 46.204 65.392 17.995 1.00 0.00 O ATOM 195 CB VAL A 15 45.090 62.580 18.647 1.00 0.00 C ATOM 196 CG1 VAL A 15 45.667 61.904 17.387 1.00 0.00 C ATOM 197 CG2 VAL A 15 46.105 62.681 19.789 1.00 0.00 C ATOM 0 H VAL A 15 42.927 62.750 17.578 1.00 0.00 H new ATOM 0 HA VAL A 15 44.448 64.545 19.257 1.00 0.00 H new ATOM 0 HB VAL A 15 44.297 61.910 18.979 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.121 60.952 17.661 1.00 0.00 H new ATOM 0 HG12 VAL A 15 44.866 61.731 16.668 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.422 62.551 16.940 1.00 0.00 H new ATOM 0 HG21 VAL A 15 46.558 61.705 19.960 1.00 0.00 H new ATOM 0 HG22 VAL A 15 46.881 63.400 19.524 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.600 63.011 20.697 1.00 0.00 H new ATOM 207 N LEU A 16 44.842 65.208 16.270 1.00 0.00 N ATOM 208 CA LEU A 16 43.826 64.739 15.378 1.00 0.00 C ATOM 209 C LEU A 16 44.126 63.420 14.750 1.00 0.00 C ATOM 210 O LEU A 16 43.271 62.546 14.676 1.00 0.00 O ATOM 211 CB LEU A 16 43.583 65.741 14.226 1.00 0.00 C ATOM 212 CG LEU A 16 42.623 66.860 14.649 1.00 0.00 C ATOM 213 CD1 LEU A 16 43.051 67.659 15.891 1.00 0.00 C ATOM 214 CD2 LEU A 16 42.356 67.743 13.423 1.00 0.00 C ATOM 0 H LEU A 16 45.353 65.969 15.822 1.00 0.00 H new ATOM 0 HA LEU A 16 42.946 64.632 16.012 1.00 0.00 H new ATOM 0 HB2 LEU A 16 44.533 66.174 13.912 1.00 0.00 H new ATOM 0 HB3 LEU A 16 43.173 65.214 13.364 1.00 0.00 H new ATOM 0 HG LEU A 16 41.697 66.396 14.988 1.00 0.00 H new ATOM 0 HD11 LEU A 16 42.306 68.425 16.106 1.00 0.00 H new ATOM 0 HD12 LEU A 16 43.137 66.987 16.745 1.00 0.00 H new ATOM 0 HD13 LEU A 16 44.015 68.133 15.704 1.00 0.00 H new ATOM 0 HD21 LEU A 16 41.675 68.549 13.696 1.00 0.00 H new ATOM 0 HD22 LEU A 16 43.295 68.167 13.068 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.908 67.142 12.632 1.00 0.00 H new ATOM 226 N GLN A 17 45.356 63.260 14.214 1.00 0.00 N ATOM 227 CA GLN A 17 45.817 62.123 13.481 1.00 0.00 C ATOM 228 C GLN A 17 46.826 61.392 14.300 1.00 0.00 C ATOM 229 O GLN A 17 47.607 61.972 15.056 1.00 0.00 O ATOM 230 CB GLN A 17 46.406 62.354 12.087 1.00 0.00 C ATOM 231 CG GLN A 17 45.244 62.946 11.284 1.00 0.00 C ATOM 232 CD GLN A 17 45.706 62.932 9.833 1.00 0.00 C ATOM 233 OE1 GLN A 17 45.828 64.044 9.324 1.00 0.00 O ATOM 234 NE2 GLN A 17 46.006 61.795 9.150 1.00 0.00 N ATOM 0 H GLN A 17 46.074 63.979 14.302 1.00 0.00 H new ATOM 0 HA GLN A 17 44.903 61.559 13.294 1.00 0.00 H new ATOM 0 HB2 GLN A 17 47.255 63.036 12.121 1.00 0.00 H new ATOM 0 HB3 GLN A 17 46.762 61.423 11.646 1.00 0.00 H new ATOM 0 HG2 GLN A 17 44.337 62.356 11.413 1.00 0.00 H new ATOM 0 HG3 GLN A 17 45.015 63.959 11.614 1.00 0.00 H new ATOM 0 HE21 GLN A 17 45.895 60.886 9.599 1.00 0.00 H new ATOM 0 HE22 GLN A 17 46.342 61.851 8.189 1.00 0.00 H new HETATM 243 N MDH A 18 46.757 60.047 14.242 1.00 0.00 N HETATM 244 CA MDH A 18 47.571 59.218 14.968 1.00 0.00 C HETATM 245 C MDH A 18 47.150 58.847 16.338 1.00 0.00 C HETATM 246 O MDH A 18 47.875 59.138 17.286 1.00 0.00 O HETATM 247 CB MDH A 18 48.223 58.071 14.245 1.00 0.00 C HETATM 248 CG MDH A 18 49.158 58.383 13.102 1.00 0.00 C HETATM 0 HG3 MDH A 18 48.618 58.930 12.329 1.00 0.00 H new HETATM 0 HG2 MDH A 18 49.986 58.991 13.465 1.00 0.00 H new HETATM 0 HG1 MDH A 18 49.546 57.454 12.685 1.00 0.00 H new HETATM 0 HB MDH A 18 48.025 57.040 14.539 1.00 0.00 H new ATOM 254 N CYS A 19 46.015 58.142 16.480 1.00 0.00 N ATOM 255 CA CYS A 19 45.321 58.010 17.717 1.00 0.00 C ATOM 256 C CYS A 19 45.688 56.728 18.381 1.00 0.00 C ATOM 257 O CYS A 19 45.349 56.507 19.546 1.00 0.00 O ATOM 258 CB CYS A 19 43.821 57.971 17.378 1.00 0.00 C ATOM 259 SG CYS A 19 43.224 59.615 16.915 1.00 0.00 S ATOM 0 H CYS A 19 45.567 57.649 15.708 1.00 0.00 H new ATOM 0 HA CYS A 19 45.572 58.834 18.385 1.00 0.00 H new ATOM 0 HB2 CYS A 19 43.647 57.272 16.560 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.259 57.604 18.237 1.00 0.00 H new ATOM 264 N PHE A 20 46.552 55.920 17.737 1.00 0.00 N ATOM 265 CA PHE A 20 47.336 54.911 18.388 1.00 0.00 C ATOM 266 C PHE A 20 48.700 54.890 17.776 1.00 0.00 C ATOM 267 O PHE A 20 48.875 55.184 16.593 1.00 0.00 O ATOM 268 CB PHE A 20 46.698 53.531 18.180 1.00 0.00 C ATOM 269 CG PHE A 20 47.230 52.549 19.172 1.00 0.00 C ATOM 270 CD1 PHE A 20 46.457 52.397 20.299 1.00 0.00 C ATOM 271 CD2 PHE A 20 48.445 51.915 19.072 1.00 0.00 C ATOM 272 CE1 PHE A 20 46.858 51.607 21.346 1.00 0.00 C ATOM 273 CE2 PHE A 20 48.859 51.077 20.079 1.00 0.00 C ATOM 274 CZ PHE A 20 48.082 50.994 21.218 1.00 0.00 C ATOM 0 H PHE A 20 46.711 55.970 16.731 1.00 0.00 H new ATOM 0 HA PHE A 20 47.390 55.135 19.453 1.00 0.00 H new ATOM 0 HB2 PHE A 20 45.615 53.606 18.280 1.00 0.00 H new ATOM 0 HB3 PHE A 20 46.901 53.180 17.168 1.00 0.00 H new ATOM 0 HD1 PHE A 20 45.510 52.913 20.361 1.00 0.00 H new ATOM 0 HD2 PHE A 20 49.071 52.075 18.207 1.00 0.00 H new ATOM 0 HE1 PHE A 20 46.245 51.473 22.225 1.00 0.00 H new ATOM 0 HE2 PHE A 20 49.766 50.499 19.983 1.00 0.00 H new ATOM 0 HZ PHE A 20 48.455 50.418 22.051 1.00 0.00 H new ATOM 284 N ILE A 21 49.707 54.569 18.606 1.00 0.00 N ATOM 285 CA ILE A 21 51.079 54.392 18.219 1.00 0.00 C ATOM 286 C ILE A 21 51.577 53.101 18.762 1.00 0.00 C ATOM 287 O ILE A 21 51.453 52.970 19.979 1.00 0.00 O ATOM 288 CB ILE A 21 52.012 55.490 18.669 1.00 0.00 C ATOM 289 CG1 ILE A 21 51.588 56.885 18.179 1.00 0.00 C ATOM 290 CG2 ILE A 21 53.473 55.330 18.213 1.00 0.00 C ATOM 291 CD1 ILE A 21 52.143 57.949 19.129 1.00 0.00 C ATOM 0 H ILE A 21 49.559 54.424 19.605 1.00 0.00 H new ATOM 0 HA ILE A 21 51.081 54.413 17.129 1.00 0.00 H new ATOM 0 HB ILE A 21 51.946 55.400 19.753 1.00 0.00 H new ATOM 0 HG12 ILE A 21 51.959 57.055 17.168 1.00 0.00 H new ATOM 0 HG13 ILE A 21 50.501 56.952 18.135 1.00 0.00 H new ATOM 0 HG21 ILE A 21 54.064 56.167 18.585 1.00 0.00 H new ATOM 0 HG22 ILE A 21 53.877 54.397 18.606 1.00 0.00 H new ATOM 0 HG23 ILE A 21 53.514 55.313 17.124 1.00 0.00 H new ATOM 0 HD11 ILE A 21 51.843 58.938 18.783 1.00 0.00 H new ATOM 0 HD12 ILE A 21 51.751 57.781 20.132 1.00 0.00 H new ATOM 0 HD13 ILE A 21 53.231 57.886 19.150 1.00 0.00 H new ATOM 303 N GLN A 22 52.049 52.137 17.954 1.00 0.00 N ATOM 304 CA GLN A 22 52.344 52.051 16.561 1.00 0.00 C ATOM 305 C GLN A 22 51.124 52.042 15.692 1.00 0.00 C ATOM 306 O GLN A 22 51.127 52.742 14.681 1.00 0.00 O ATOM 307 CB GLN A 22 53.304 50.954 16.069 1.00 0.00 C ATOM 308 CG GLN A 22 54.414 51.548 15.194 1.00 0.00 C ATOM 309 CD GLN A 22 55.518 52.256 15.963 1.00 0.00 C ATOM 310 OE1 GLN A 22 55.966 51.730 16.978 1.00 0.00 O ATOM 311 NE2 GLN A 22 56.110 53.383 15.474 1.00 0.00 N ATOM 0 H GLN A 22 52.264 51.236 18.381 1.00 0.00 H new ATOM 0 HA GLN A 22 52.904 52.980 16.453 1.00 0.00 H new ATOM 0 HB2 GLN A 22 53.745 50.441 16.924 1.00 0.00 H new ATOM 0 HB3 GLN A 22 52.749 50.207 15.501 1.00 0.00 H new ATOM 0 HG2 GLN A 22 54.858 50.748 14.601 1.00 0.00 H new ATOM 0 HG3 GLN A 22 53.967 52.254 14.494 1.00 0.00 H new ATOM 0 HE21 GLN A 22 55.744 53.827 14.631 1.00 0.00 H new ATOM 0 HE22 GLN A 22 56.918 53.782 15.951 1.00 0.00 H new ATOM 320 N THR A 23 50.125 51.227 16.070 1.00 0.00 N ATOM 321 CA THR A 23 49.168 50.579 15.232 1.00 0.00 C ATOM 322 C THR A 23 48.348 51.335 14.244 1.00 0.00 C ATOM 323 O THR A 23 47.473 50.838 13.541 1.00 0.00 O ATOM 324 CB THR A 23 48.355 49.468 15.822 1.00 0.00 C ATOM 325 CG2 THR A 23 47.117 50.147 16.423 1.00 0.00 C ATOM 0 H THR A 23 49.976 51.003 17.054 1.00 0.00 H new ATOM 0 HA THR A 23 49.973 50.161 14.627 1.00 0.00 H new ATOM 0 HG21 THR A 23 46.472 49.393 16.875 1.00 0.00 H new ATOM 0 HG22 THR A 23 47.428 50.862 17.184 1.00 0.00 H new ATOM 0 HG23 THR A 23 46.570 50.668 15.637 1.00 0.00 H new ATOM 332 N ALA A 24 48.619 52.656 14.111 1.00 0.00 N ATOM 333 CA ALA A 24 48.342 53.357 12.901 1.00 0.00 C ATOM 334 C ALA A 24 49.341 53.210 11.805 1.00 0.00 C ATOM 335 O ALA A 24 49.144 53.731 10.710 1.00 0.00 O ATOM 336 CB ALA A 24 48.281 54.880 13.134 1.00 0.00 C ATOM 0 H ALA A 24 49.030 53.230 14.847 1.00 0.00 H new ATOM 0 HA ALA A 24 47.398 52.903 12.599 1.00 0.00 H new ATOM 0 HB1 ALA A 24 48.068 55.384 12.191 1.00 0.00 H new ATOM 0 HB2 ALA A 24 47.494 55.107 13.853 1.00 0.00 H new ATOM 0 HB3 ALA A 24 49.238 55.227 13.523 1.00 0.00 H new ATOM 342 N THR A 25 50.348 52.354 12.060 1.00 0.00 N ATOM 343 CA THR A 25 50.308 51.024 11.542 1.00 0.00 C ATOM 344 C THR A 25 50.811 50.011 12.514 1.00 0.00 C ATOM 345 O THR A 25 51.871 50.039 13.153 1.00 0.00 O ATOM 346 CB THR A 25 50.893 50.753 10.193 1.00 0.00 C ATOM 347 CG2 THR A 25 51.603 51.931 9.506 1.00 0.00 C ATOM 0 H THR A 25 51.174 52.578 12.614 1.00 0.00 H new ATOM 0 HA THR A 25 49.234 50.923 11.383 1.00 0.00 H new ATOM 0 HG21 THR A 25 51.984 51.611 8.536 1.00 0.00 H new ATOM 0 HG22 THR A 25 50.897 52.750 9.366 1.00 0.00 H new ATOM 0 HG23 THR A 25 52.432 52.269 10.128 1.00 0.00 H new ATOM 354 N CYS A 26 49.954 48.983 12.565 1.00 0.00 N ATOM 355 CA CYS A 26 49.986 47.611 12.977 1.00 0.00 C ATOM 356 C CYS A 26 48.980 47.145 11.984 1.00 0.00 C ATOM 357 O CYS A 26 48.126 47.952 11.608 1.00 0.00 O ATOM 358 CB CYS A 26 49.500 47.324 14.410 1.00 0.00 C ATOM 359 SG CYS A 26 47.879 48.060 14.772 1.00 0.00 S ATOM 0 H CYS A 26 49.009 49.173 12.233 1.00 0.00 H new ATOM 0 HA CYS A 26 50.979 47.162 13.001 1.00 0.00 H new ATOM 0 HB2 CYS A 26 49.445 46.246 14.560 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.233 47.707 15.120 1.00 0.00 H new ATOM 364 N ASN A 27 49.066 45.891 11.499 1.00 0.00 N ATOM 365 CA ASN A 27 48.308 45.472 10.367 1.00 0.00 C ATOM 366 C ASN A 27 48.705 46.111 9.074 1.00 0.00 C ATOM 367 O ASN A 27 48.360 45.632 8.001 1.00 0.00 O ATOM 368 CB ASN A 27 46.772 45.541 10.401 1.00 0.00 C ATOM 369 CG ASN A 27 46.261 44.778 11.620 1.00 0.00 C ATOM 370 OD1 ASN A 27 46.767 43.723 11.960 1.00 0.00 O ATOM 371 ND2 ASN A 27 45.212 45.294 12.306 1.00 0.00 N ATOM 0 H ASN A 27 49.665 45.167 11.896 1.00 0.00 H new ATOM 0 HA ASN A 27 48.585 44.420 10.433 1.00 0.00 H new ATOM 0 HB2 ASN A 27 46.444 46.580 10.444 1.00 0.00 H new ATOM 0 HB3 ASN A 27 46.357 45.113 9.489 1.00 0.00 H new ATOM 0 HD21 ASN A 27 44.839 44.798 13.116 1.00 0.00 H new ATOM 0 HD22 ASN A 27 44.796 46.178 12.013 1.00 0.00 H new ATOM 378 N CYS A 28 49.354 47.286 9.097 1.00 0.00 N ATOM 379 CA CYS A 28 50.382 47.746 8.208 1.00 0.00 C ATOM 380 C CYS A 28 51.744 47.364 8.696 1.00 0.00 C ATOM 381 O CYS A 28 52.770 47.655 8.093 1.00 0.00 O ATOM 382 CB CYS A 28 50.312 49.253 7.931 1.00 0.00 C ATOM 383 SG CYS A 28 49.457 50.275 9.171 1.00 0.00 S ATOM 0 H CYS A 28 49.139 47.985 9.808 1.00 0.00 H new ATOM 0 HA CYS A 28 50.198 47.242 7.259 1.00 0.00 H new ATOM 0 HB2 CYS A 28 51.330 49.627 7.826 1.00 0.00 H new ATOM 0 HB3 CYS A 28 49.818 49.400 6.971 1.00 0.00 H new ATOM 388 N HIS A 29 51.882 46.816 9.911 1.00 0.00 N ATOM 389 CA HIS A 29 53.103 46.639 10.635 1.00 0.00 C ATOM 390 C HIS A 29 52.937 45.589 11.676 1.00 0.00 C ATOM 391 O HIS A 29 51.845 45.028 11.781 1.00 0.00 O ATOM 392 CB HIS A 29 53.615 47.930 11.271 1.00 0.00 C ATOM 393 CG HIS A 29 54.977 47.934 11.900 1.00 0.00 C ATOM 394 ND1 HIS A 29 56.079 47.552 11.158 1.00 0.00 N ATOM 395 CD2 HIS A 29 55.367 48.310 13.141 1.00 0.00 C ATOM 396 CE1 HIS A 29 57.093 47.682 11.991 1.00 0.00 C ATOM 397 NE2 HIS A 29 56.752 48.252 13.178 1.00 0.00 N ATOM 0 H HIS A 29 51.076 46.468 10.430 1.00 0.00 H new ATOM 0 HA HIS A 29 53.853 46.326 9.909 1.00 0.00 H new ATOM 0 HB2 HIS A 29 53.604 48.704 10.503 1.00 0.00 H new ATOM 0 HB3 HIS A 29 52.897 48.229 12.035 1.00 0.00 H new ATOM 0 HD2 HIS A 29 54.718 48.602 13.953 1.00 0.00 H new ATOM 0 HE1 HIS A 29 58.098 47.366 11.753 1.00 0.00 H new ATOM 0 HE2 HIS A 29 57.373 48.565 13.924 1.00 0.00 H new ATOM 405 N ILE A 30 53.988 45.410 12.510 1.00 0.00 N ATOM 406 CA ILE A 30 53.970 44.792 13.793 1.00 0.00 C ATOM 407 C ILE A 30 53.029 45.539 14.686 1.00 0.00 C ATOM 408 O ILE A 30 53.268 46.706 14.959 1.00 0.00 O ATOM 409 CB ILE A 30 55.323 44.576 14.396 1.00 0.00 C ATOM 410 CG1 ILE A 30 56.387 44.160 13.373 1.00 0.00 C ATOM 411 CG2 ILE A 30 55.285 43.569 15.558 1.00 0.00 C ATOM 412 CD1 ILE A 30 56.072 42.915 12.548 1.00 0.00 C ATOM 0 H ILE A 30 54.923 45.728 12.256 1.00 0.00 H new ATOM 0 HA ILE A 30 53.599 43.775 13.666 1.00 0.00 H new ATOM 0 HB ILE A 30 55.616 45.550 14.788 1.00 0.00 H new ATOM 0 HG12 ILE A 30 56.550 44.993 12.689 1.00 0.00 H new ATOM 0 HG13 ILE A 30 57.325 43.993 13.902 1.00 0.00 H new ATOM 0 HG21 ILE A 30 56.289 43.444 15.964 1.00 0.00 H new ATOM 0 HG22 ILE A 30 54.621 43.940 16.339 1.00 0.00 H new ATOM 0 HG23 ILE A 30 54.918 42.609 15.195 1.00 0.00 H new ATOM 0 HD11 ILE A 30 56.894 42.717 11.860 1.00 0.00 H new ATOM 0 HD12 ILE A 30 55.942 42.061 13.213 1.00 0.00 H new ATOM 0 HD13 ILE A 30 55.155 43.076 11.981 1.00 0.00 H new HETATM 424 N DHA A 31 51.931 44.897 15.129 1.00 0.00 N HETATM 425 CA DHA A 31 51.039 45.092 16.156 1.00 0.00 C HETATM 426 CB DHA A 31 49.770 44.286 16.074 1.00 0.00 C HETATM 427 C DHA A 31 51.243 45.767 17.455 1.00 0.00 C HETATM 428 O DHA A 31 50.808 45.274 18.492 1.00 0.00 O HETATM 0 HB2 DHA A 31 49.011 44.384 16.850 1.00 0.00 H new HETATM 0 HB1 DHA A 31 49.610 43.605 15.238 1.00 0.00 H new HETATM 0 H DHA A 31 51.711 44.241 14.380 1.00 0.00 H new ATOM 432 N LYS A 32 51.872 46.953 17.428 1.00 0.00 N ATOM 433 CA LYS A 32 52.373 47.506 18.654 1.00 0.00 C ATOM 434 C LYS A 32 52.074 48.989 18.766 1.00 0.00 C ATOM 435 O LYS A 32 51.051 49.413 18.159 1.00 0.00 O ATOM 436 CB LYS A 32 53.790 47.028 19.049 1.00 0.00 C ATOM 437 CG LYS A 32 54.856 46.754 17.989 1.00 0.00 C ATOM 438 CD LYS A 32 55.522 47.989 17.363 1.00 0.00 C ATOM 439 CE LYS A 32 56.235 48.889 18.368 1.00 0.00 C ATOM 440 NZ LYS A 32 55.427 49.972 18.970 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 52.883 49.788 19.328 1.00 0.00 O ATOM 0 H LYS A 32 52.032 47.516 16.592 1.00 0.00 H new ATOM 0 HA LYS A 32 51.799 47.066 19.469 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.201 47.776 19.728 1.00 0.00 H new ATOM 0 HB3 LYS A 32 53.668 46.109 19.623 1.00 0.00 H new ATOM 0 HG2 LYS A 32 55.634 46.135 18.437 1.00 0.00 H new ATOM 0 HG3 LYS A 32 54.402 46.167 17.190 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.241 47.660 16.613 1.00 0.00 H new ATOM 0 HD3 LYS A 32 54.763 48.573 16.843 1.00 0.00 H new ATOM 0 HE2 LYS A 32 56.622 48.263 19.173 1.00 0.00 H new ATOM 0 HE3 LYS A 32 57.095 49.339 17.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 55.722 50.118 19.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 55.569 50.851 18.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 54.421 49.710 18.945 1.00 0.00 H new TER 455 LYS A 32