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+ -103:sc= 0.0735 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.282 K(o=-0.28,f=-1.1) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.349 K(o=-0.35,f=-1.1) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -2.49! C(o=-2.5!,f=-3.2!) USER MOD Single : A 32 LYS NZ :NH3+ -116:sc= 1.06 (180deg=-1.95!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 34.364 57.041 13.536 1.00 0.00 N ATOM 2 CA TRP A 1 34.470 57.084 15.006 1.00 0.00 C ATOM 3 C TRP A 1 35.873 56.844 15.446 1.00 0.00 C ATOM 4 O TRP A 1 36.740 56.431 14.683 1.00 0.00 O ATOM 5 CB TRP A 1 33.650 56.032 15.786 1.00 0.00 C ATOM 6 CG TRP A 1 32.224 56.519 15.913 1.00 0.00 C ATOM 7 CD1 TRP A 1 31.132 56.240 15.143 1.00 0.00 C ATOM 8 CD2 TRP A 1 31.728 57.207 17.082 1.00 0.00 C ATOM 9 NE1 TRP A 1 29.996 56.644 15.805 1.00 0.00 N ATOM 10 CE2 TRP A 1 30.331 57.269 16.983 1.00 0.00 C ATOM 11 CE3 TRP A 1 32.386 57.851 18.093 1.00 0.00 C ATOM 12 CZ2 TRP A 1 29.579 57.841 17.970 1.00 0.00 C ATOM 13 CZ3 TRP A 1 31.646 58.392 19.118 1.00 0.00 C ATOM 14 CH2 TRP A 1 30.278 58.425 18.999 1.00 0.00 C ATOM 0 H1 TRP A 1 34.296 58.010 13.164 1.00 0.00 H new ATOM 0 H2 TRP A 1 35.207 56.577 13.141 1.00 0.00 H new ATOM 0 H3 TRP A 1 33.515 56.506 13.265 1.00 0.00 H new ATOM 0 HA TRP A 1 34.083 58.078 15.231 1.00 0.00 H new ATOM 0 HB2 TRP A 1 33.676 55.073 15.268 1.00 0.00 H new ATOM 0 HB3 TRP A 1 34.083 55.873 16.773 1.00 0.00 H new ATOM 0 HD1 TRP A 1 31.156 55.776 14.168 1.00 0.00 H new ATOM 0 HE1 TRP A 1 29.043 56.501 15.470 1.00 0.00 H new ATOM 0 HE3 TRP A 1 33.463 57.933 18.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 28.499 57.835 17.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 32.131 58.784 20.000 1.00 0.00 H new ATOM 0 HH2 TRP A 1 29.716 58.943 19.762 1.00 0.00 H new ATOM 27 N LYS A 2 36.169 57.100 16.739 1.00 0.00 N ATOM 28 CA LYS A 2 37.509 56.877 17.178 1.00 0.00 C ATOM 29 C LYS A 2 37.715 55.405 17.311 1.00 0.00 C ATOM 30 O LYS A 2 38.743 54.898 16.855 1.00 0.00 O ATOM 31 CB LYS A 2 37.596 57.641 18.509 1.00 0.00 C ATOM 32 CG LYS A 2 38.907 57.447 19.271 1.00 0.00 C ATOM 33 CD LYS A 2 38.990 58.339 20.512 1.00 0.00 C ATOM 34 CE LYS A 2 38.965 59.811 20.106 1.00 0.00 C ATOM 35 NZ LYS A 2 39.096 60.734 21.258 1.00 0.00 N1+ ATOM 0 H LYS A 2 35.517 57.443 17.444 1.00 0.00 H new ATOM 0 HA LYS A 2 38.288 57.226 16.500 1.00 0.00 H new ATOM 0 HB2 LYS A 2 37.460 58.704 18.312 1.00 0.00 H new ATOM 0 HB3 LYS A 2 36.770 57.327 19.147 1.00 0.00 H new ATOM 0 HG2 LYS A 2 39.001 56.403 19.569 1.00 0.00 H new ATOM 0 HG3 LYS A 2 39.746 57.667 18.610 1.00 0.00 H new ATOM 0 HD2 LYS A 2 38.156 58.124 21.180 1.00 0.00 H new ATOM 0 HD3 LYS A 2 39.904 58.122 21.064 1.00 0.00 H new ATOM 0 HE2 LYS A 2 39.775 60.001 19.402 1.00 0.00 H new ATOM 0 HE3 LYS A 2 38.032 60.022 19.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 39.072 61.717 20.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 38.310 60.577 21.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 39.998 60.557 21.744 1.00 0.00 H new ATOM 49 N SER A 3 36.781 54.564 17.806 1.00 0.00 N ATOM 50 CA SER A 3 36.805 53.136 17.700 1.00 0.00 C ATOM 51 C SER A 3 37.932 52.391 18.332 1.00 0.00 C ATOM 52 O SER A 3 38.627 51.564 17.740 1.00 0.00 O ATOM 53 CB SER A 3 36.029 52.477 16.545 1.00 0.00 C ATOM 0 H SER A 3 35.962 54.905 18.309 1.00 0.00 H new ATOM 0 HA SER A 3 36.077 52.920 18.482 1.00 0.00 H new ATOM 58 N GLN A 4 38.028 52.655 19.647 1.00 0.00 N ATOM 59 CA GLN A 4 38.941 52.152 20.626 1.00 0.00 C ATOM 60 C GLN A 4 40.255 52.839 20.462 1.00 0.00 C ATOM 61 O GLN A 4 41.183 52.428 21.151 1.00 0.00 O ATOM 62 CB GLN A 4 39.176 50.630 20.619 1.00 0.00 C ATOM 63 CG GLN A 4 37.867 49.862 20.841 1.00 0.00 C ATOM 64 CD GLN A 4 37.207 50.016 22.211 1.00 0.00 C ATOM 65 OE1 GLN A 4 36.681 51.063 22.570 1.00 0.00 O ATOM 66 NE2 GLN A 4 37.229 48.917 23.015 1.00 0.00 N ATOM 0 H GLN A 4 37.375 53.310 20.076 1.00 0.00 H new ATOM 0 HA GLN A 4 38.467 52.363 21.585 1.00 0.00 H new ATOM 0 HB2 GLN A 4 39.618 50.333 19.668 1.00 0.00 H new ATOM 0 HB3 GLN A 4 39.891 50.367 21.398 1.00 0.00 H new ATOM 0 HG2 GLN A 4 37.153 50.179 20.081 1.00 0.00 H new ATOM 0 HG3 GLN A 4 38.061 48.803 20.673 1.00 0.00 H new ATOM 0 HE21 GLN A 4 37.673 48.058 22.692 1.00 0.00 H new ATOM 0 HE22 GLN A 4 36.801 48.953 23.940 1.00 0.00 H new HETATM 75 N DHA A 5 40.340 53.860 19.593 1.00 0.00 N HETATM 76 CA DHA A 5 41.556 54.411 19.266 1.00 0.00 C HETATM 77 CB DHA A 5 42.055 55.551 20.124 1.00 0.00 C HETATM 78 C DHA A 5 42.027 54.153 17.886 1.00 0.00 C HETATM 79 O DHA A 5 42.978 54.729 17.362 1.00 0.00 O HETATM 0 HB2 DHA A 5 43.014 56.020 19.903 1.00 0.00 H new HETATM 0 HB1 DHA A 5 41.456 55.904 20.963 1.00 0.00 H new ATOM 83 N PHE A 6 41.364 53.182 17.235 1.00 0.00 N ATOM 84 CA PHE A 6 41.831 52.597 16.018 1.00 0.00 C ATOM 85 C PHE A 6 40.703 51.933 15.299 1.00 0.00 C ATOM 86 O PHE A 6 40.791 50.737 15.034 1.00 0.00 O ATOM 87 CB PHE A 6 43.035 51.683 16.289 1.00 0.00 C ATOM 88 CG PHE A 6 42.887 50.889 17.546 1.00 0.00 C ATOM 89 CD1 PHE A 6 41.904 49.958 17.762 1.00 0.00 C ATOM 90 CD2 PHE A 6 43.806 51.191 18.523 1.00 0.00 C ATOM 91 CE1 PHE A 6 41.800 49.372 18.998 1.00 0.00 C ATOM 92 CE2 PHE A 6 43.648 50.625 19.761 1.00 0.00 C ATOM 93 CZ PHE A 6 42.579 49.803 20.044 1.00 0.00 C ATOM 0 H PHE A 6 40.480 52.793 17.563 1.00 0.00 H new ATOM 0 HA PHE A 6 42.198 53.372 15.345 1.00 0.00 H new ATOM 0 HB2 PHE A 6 43.165 51.002 15.448 1.00 0.00 H new ATOM 0 HB3 PHE A 6 43.939 52.289 16.352 1.00 0.00 H new ATOM 0 HD1 PHE A 6 41.221 49.690 16.970 1.00 0.00 H new ATOM 0 HD2 PHE A 6 44.631 51.857 18.320 1.00 0.00 H new ATOM 0 HE1 PHE A 6 41.099 48.564 19.150 1.00 0.00 H new ATOM 0 HE2 PHE A 6 44.377 50.828 20.532 1.00 0.00 H new ATOM 0 HZ PHE A 6 42.360 49.506 21.059 1.00 0.00 H new ATOM 103 N CYS A 7 39.696 52.702 14.832 1.00 0.00 N ATOM 104 CA CYS A 7 38.872 52.198 13.772 1.00 0.00 C ATOM 105 C CYS A 7 38.861 53.171 12.653 1.00 0.00 C ATOM 106 O CYS A 7 38.578 52.874 11.490 1.00 0.00 O ATOM 107 CB CYS A 7 37.483 51.854 14.323 1.00 0.00 C ATOM 108 SG CYS A 7 36.506 53.241 14.978 1.00 0.00 S ATOM 0 H CYS A 7 39.459 53.634 15.171 1.00 0.00 H new ATOM 0 HA CYS A 7 39.273 51.270 13.365 1.00 0.00 H new ATOM 0 HB2 CYS A 7 36.909 51.377 13.529 1.00 0.00 H new ATOM 0 HB3 CYS A 7 37.603 51.116 15.116 1.00 0.00 H new ATOM 113 N THR A 8 39.269 54.436 12.892 1.00 0.00 N ATOM 114 CA THR A 8 40.253 55.028 12.044 1.00 0.00 C ATOM 115 C THR A 8 41.287 55.411 13.052 1.00 0.00 C ATOM 116 O THR A 8 40.976 56.032 14.070 1.00 0.00 O ATOM 117 CB THR A 8 39.943 56.185 11.148 1.00 0.00 C ATOM 118 CG2 THR A 8 39.771 55.613 9.724 1.00 0.00 C ATOM 0 H THR A 8 38.928 55.029 13.648 1.00 0.00 H new ATOM 0 HA THR A 8 40.492 54.309 11.261 1.00 0.00 H new ATOM 0 HG21 THR A 8 39.543 56.423 9.032 1.00 0.00 H new ATOM 0 HG22 THR A 8 40.694 55.121 9.416 1.00 0.00 H new ATOM 0 HG23 THR A 8 38.955 54.890 9.718 1.00 0.00 H new ATOM 125 N PRO A 9 42.516 55.011 12.942 1.00 0.00 N ATOM 126 CA PRO A 9 43.586 55.252 13.876 1.00 0.00 C ATOM 127 C PRO A 9 44.139 56.623 13.928 1.00 0.00 C ATOM 128 O PRO A 9 44.912 56.957 14.828 1.00 0.00 O ATOM 129 CB PRO A 9 44.644 54.186 13.637 1.00 0.00 C ATOM 130 CG PRO A 9 44.603 54.189 12.107 1.00 0.00 C ATOM 131 CD PRO A 9 43.102 54.326 11.803 1.00 0.00 C ATOM 0 HA PRO A 9 43.161 55.176 14.877 1.00 0.00 H new ATOM 0 HB2 PRO A 9 45.621 54.458 14.037 1.00 0.00 H new ATOM 0 HB3 PRO A 9 44.380 53.220 14.068 1.00 0.00 H new ATOM 0 HG2 PRO A 9 45.177 55.016 11.689 1.00 0.00 H new ATOM 0 HG3 PRO A 9 45.017 53.271 11.690 1.00 0.00 H new ATOM 0 HD2 PRO A 9 42.941 54.891 10.885 1.00 0.00 H new ATOM 0 HD3 PRO A 9 42.643 53.348 11.660 1.00 0.00 H new ATOM 139 N GLY A 10 43.806 57.402 12.878 1.00 0.00 N ATOM 140 CA GLY A 10 44.071 58.806 12.760 1.00 0.00 C ATOM 141 C GLY A 10 42.866 59.427 12.148 1.00 0.00 C ATOM 142 O GLY A 10 43.008 60.215 11.222 1.00 0.00 O ATOM 0 H GLY A 10 43.322 57.027 12.062 1.00 0.00 H new ATOM 0 HA2 GLY A 10 44.276 59.243 13.737 1.00 0.00 H new ATOM 0 HA3 GLY A 10 44.951 58.981 12.142 1.00 0.00 H new ATOM 146 N CYS A 11 41.629 59.046 12.536 1.00 0.00 N ATOM 147 CA CYS A 11 40.468 59.289 11.732 1.00 0.00 C ATOM 148 C CYS A 11 40.004 60.592 11.187 1.00 0.00 C ATOM 149 O CYS A 11 39.634 60.751 10.025 1.00 0.00 O ATOM 150 CB CYS A 11 39.276 58.589 12.409 1.00 0.00 C ATOM 151 SG CYS A 11 38.501 57.209 11.527 1.00 0.00 S ATOM 0 H CYS A 11 41.435 58.566 13.415 1.00 0.00 H new ATOM 0 HA CYS A 11 40.877 58.916 10.793 1.00 0.00 H new ATOM 0 HB2 CYS A 11 39.609 58.222 13.380 1.00 0.00 H new ATOM 0 HB3 CYS A 11 38.509 59.340 12.598 1.00 0.00 H new ATOM 156 N VAL A 12 39.809 61.701 11.933 1.00 0.00 N ATOM 157 CA VAL A 12 40.638 62.162 12.996 1.00 0.00 C ATOM 158 C VAL A 12 40.319 61.508 14.296 1.00 0.00 C ATOM 159 O VAL A 12 39.190 61.219 14.684 1.00 0.00 O ATOM 160 CB VAL A 12 40.600 63.658 13.133 1.00 0.00 C ATOM 161 CG1 VAL A 12 41.208 64.315 11.875 1.00 0.00 C ATOM 162 CG2 VAL A 12 39.175 64.161 13.420 1.00 0.00 C ATOM 0 H VAL A 12 39.010 62.315 11.775 1.00 0.00 H new ATOM 0 HA VAL A 12 41.654 61.874 12.727 1.00 0.00 H new ATOM 0 HB VAL A 12 41.206 63.948 13.992 1.00 0.00 H new ATOM 0 HG11 VAL A 12 41.178 65.399 11.980 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.242 63.990 11.759 1.00 0.00 H new ATOM 0 HG13 VAL A 12 40.634 64.019 10.997 1.00 0.00 H new ATOM 0 HG21 VAL A 12 39.184 65.247 13.513 1.00 0.00 H new ATOM 0 HG22 VAL A 12 38.516 63.873 12.601 1.00 0.00 H new ATOM 0 HG23 VAL A 12 38.814 63.720 14.349 1.00 0.00 H new ATOM 172 N THR A 13 41.325 61.118 15.110 1.00 0.00 N ATOM 173 CA THR A 13 41.109 60.606 16.430 1.00 0.00 C ATOM 174 C THR A 13 41.314 61.827 17.263 1.00 0.00 C ATOM 175 O THR A 13 41.325 61.733 18.487 1.00 0.00 O ATOM 176 CB THR A 13 41.917 59.440 16.909 1.00 0.00 C ATOM 177 CG2 THR A 13 41.551 58.176 16.117 1.00 0.00 C ATOM 0 H THR A 13 42.308 61.161 14.842 1.00 0.00 H new ATOM 0 HA THR A 13 40.127 60.135 16.482 1.00 0.00 H new ATOM 0 HG21 THR A 13 42.146 57.337 16.476 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.492 57.955 16.253 1.00 0.00 H new ATOM 0 HG23 THR A 13 41.754 58.338 15.058 1.00 0.00 H new ATOM 184 N GLY A 14 41.490 63.023 16.677 1.00 0.00 N ATOM 185 CA GLY A 14 41.106 64.305 17.177 1.00 0.00 C ATOM 186 C GLY A 14 42.236 64.851 17.978 1.00 0.00 C ATOM 187 O GLY A 14 42.245 65.921 18.582 1.00 0.00 O ATOM 0 H GLY A 14 41.944 63.097 15.767 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.864 64.977 16.354 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.210 64.220 17.792 1.00 0.00 H new ATOM 191 N VAL A 15 43.340 64.076 17.974 1.00 0.00 N ATOM 192 CA VAL A 15 44.643 64.356 18.486 1.00 0.00 C ATOM 193 C VAL A 15 45.490 65.200 17.598 1.00 0.00 C ATOM 194 O VAL A 15 46.303 65.954 18.122 1.00 0.00 O ATOM 195 CB VAL A 15 45.292 63.046 18.830 1.00 0.00 C ATOM 196 CG1 VAL A 15 45.604 62.150 17.621 1.00 0.00 C ATOM 197 CG2 VAL A 15 46.392 63.034 19.897 1.00 0.00 C ATOM 0 H VAL A 15 43.307 63.144 17.561 1.00 0.00 H new ATOM 0 HA VAL A 15 44.535 64.973 19.378 1.00 0.00 H new ATOM 0 HB VAL A 15 44.470 62.573 19.367 1.00 0.00 H new ATOM 0 HG11 VAL A 15 46.071 61.226 17.963 1.00 0.00 H new ATOM 0 HG12 VAL A 15 44.679 61.915 17.094 1.00 0.00 H new ATOM 0 HG13 VAL A 15 46.284 62.672 16.947 1.00 0.00 H new ATOM 0 HG21 VAL A 15 46.758 62.016 20.030 1.00 0.00 H new ATOM 0 HG22 VAL A 15 47.213 63.677 19.580 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.988 63.401 20.841 1.00 0.00 H new ATOM 207 N LEU A 16 45.256 65.360 16.277 1.00 0.00 N ATOM 208 CA LEU A 16 44.341 64.965 15.261 1.00 0.00 C ATOM 209 C LEU A 16 44.546 63.627 14.649 1.00 0.00 C ATOM 210 O LEU A 16 43.578 62.869 14.539 1.00 0.00 O ATOM 211 CB LEU A 16 44.446 66.090 14.219 1.00 0.00 C ATOM 212 CG LEU A 16 43.536 67.305 14.509 1.00 0.00 C ATOM 213 CD1 LEU A 16 44.258 68.295 15.427 1.00 0.00 C ATOM 214 CD2 LEU A 16 43.261 68.070 13.208 1.00 0.00 C ATOM 0 H LEU A 16 45.937 65.956 15.806 1.00 0.00 H new ATOM 0 HA LEU A 16 43.351 64.838 15.699 1.00 0.00 H new ATOM 0 HB2 LEU A 16 45.481 66.429 14.168 1.00 0.00 H new ATOM 0 HB3 LEU A 16 44.194 65.687 13.238 1.00 0.00 H new ATOM 0 HG LEU A 16 42.618 66.931 14.963 1.00 0.00 H new ATOM 0 HD11 LEU A 16 43.608 69.148 15.625 1.00 0.00 H new ATOM 0 HD12 LEU A 16 44.509 67.803 16.367 1.00 0.00 H new ATOM 0 HD13 LEU A 16 45.172 68.640 14.943 1.00 0.00 H new ATOM 0 HD21 LEU A 16 42.619 68.926 13.418 1.00 0.00 H new ATOM 0 HD22 LEU A 16 44.203 68.418 12.785 1.00 0.00 H new ATOM 0 HD23 LEU A 16 42.765 67.410 12.496 1.00 0.00 H new ATOM 226 N GLN A 17 45.801 63.197 14.414 1.00 0.00 N ATOM 227 CA GLN A 17 46.190 61.889 13.972 1.00 0.00 C ATOM 228 C GLN A 17 47.373 61.286 14.635 1.00 0.00 C ATOM 229 O GLN A 17 47.977 61.970 15.465 1.00 0.00 O ATOM 230 CB GLN A 17 46.254 61.774 12.440 1.00 0.00 C ATOM 231 CG GLN A 17 47.370 62.592 11.781 1.00 0.00 C ATOM 232 CD GLN A 17 47.279 62.757 10.273 1.00 0.00 C ATOM 233 OE1 GLN A 17 47.352 63.886 9.787 1.00 0.00 O ATOM 234 NE2 GLN A 17 47.113 61.672 9.466 1.00 0.00 N ATOM 0 H GLN A 17 46.605 63.811 14.543 1.00 0.00 H new ATOM 0 HA GLN A 17 45.368 61.265 14.322 1.00 0.00 H new ATOM 0 HB2 GLN A 17 46.385 60.725 12.173 1.00 0.00 H new ATOM 0 HB3 GLN A 17 45.297 62.091 12.025 1.00 0.00 H new ATOM 0 HG2 GLN A 17 47.382 63.583 12.234 1.00 0.00 H new ATOM 0 HG3 GLN A 17 48.325 62.122 12.017 1.00 0.00 H new ATOM 0 HE21 GLN A 17 47.053 60.738 9.873 1.00 0.00 H new ATOM 0 HE22 GLN A 17 47.049 61.793 8.455 1.00 0.00 H new HETATM 243 N MDH A 18 47.682 59.989 14.480 1.00 0.00 N HETATM 244 CA MDH A 18 48.292 59.418 15.559 1.00 0.00 C HETATM 245 C MDH A 18 47.605 59.076 16.833 1.00 0.00 C HETATM 246 O MDH A 18 48.119 59.410 17.886 1.00 0.00 O HETATM 247 CB MDH A 18 49.251 58.343 15.098 1.00 0.00 C HETATM 248 CG MDH A 18 50.407 58.750 14.229 1.00 0.00 C HETATM 0 HG3 MDH A 18 50.031 59.204 13.312 1.00 0.00 H new HETATM 0 HG2 MDH A 18 51.027 59.470 14.762 1.00 0.00 H new HETATM 0 HG1 MDH A 18 51.003 57.872 13.981 1.00 0.00 H new HETATM 0 HB MDH A 18 49.107 57.302 15.388 1.00 0.00 H new ATOM 254 N CYS A 19 46.438 58.399 16.791 1.00 0.00 N ATOM 255 CA CYS A 19 45.708 58.155 18.003 1.00 0.00 C ATOM 256 C CYS A 19 46.108 56.923 18.736 1.00 0.00 C ATOM 257 O CYS A 19 45.986 56.825 19.962 1.00 0.00 O ATOM 258 CB CYS A 19 44.199 58.158 17.681 1.00 0.00 C ATOM 259 SG CYS A 19 43.715 59.685 16.822 1.00 0.00 S ATOM 0 H CYS A 19 46.009 58.029 15.943 1.00 0.00 H new ATOM 0 HA CYS A 19 45.955 58.962 18.693 1.00 0.00 H new ATOM 0 HB2 CYS A 19 43.955 57.295 17.061 1.00 0.00 H new ATOM 0 HB3 CYS A 19 43.627 58.059 18.604 1.00 0.00 H new ATOM 264 N PHE A 20 46.659 55.950 18.000 1.00 0.00 N ATOM 265 CA PHE A 20 47.432 54.845 18.474 1.00 0.00 C ATOM 266 C PHE A 20 48.690 54.695 17.691 1.00 0.00 C ATOM 267 O PHE A 20 48.801 54.766 16.468 1.00 0.00 O ATOM 268 CB PHE A 20 46.591 53.555 18.523 1.00 0.00 C ATOM 269 CG PHE A 20 47.117 52.673 19.593 1.00 0.00 C ATOM 270 CD1 PHE A 20 46.806 52.855 20.919 1.00 0.00 C ATOM 271 CD2 PHE A 20 48.058 51.745 19.221 1.00 0.00 C ATOM 272 CE1 PHE A 20 47.315 52.030 21.893 1.00 0.00 C ATOM 273 CE2 PHE A 20 48.502 50.851 20.168 1.00 0.00 C ATOM 274 CZ PHE A 20 48.095 50.981 21.472 1.00 0.00 C ATOM 0 H PHE A 20 46.556 55.933 16.985 1.00 0.00 H new ATOM 0 HA PHE A 20 47.733 55.050 19.501 1.00 0.00 H new ATOM 0 HB2 PHE A 20 45.545 53.795 18.714 1.00 0.00 H new ATOM 0 HB3 PHE A 20 46.630 53.044 17.561 1.00 0.00 H new ATOM 0 HD1 PHE A 20 46.148 53.663 21.202 1.00 0.00 H new ATOM 0 HD2 PHE A 20 48.440 51.717 18.211 1.00 0.00 H new ATOM 0 HE1 PHE A 20 47.111 52.199 22.940 1.00 0.00 H new ATOM 0 HE2 PHE A 20 49.169 50.050 19.886 1.00 0.00 H new ATOM 0 HZ PHE A 20 48.398 50.234 22.191 1.00 0.00 H new ATOM 284 N ILE A 21 49.770 54.507 18.468 1.00 0.00 N ATOM 285 CA ILE A 21 51.078 54.309 17.926 1.00 0.00 C ATOM 286 C ILE A 21 51.510 52.982 18.459 1.00 0.00 C ATOM 287 O ILE A 21 51.347 52.641 19.627 1.00 0.00 O ATOM 288 CB ILE A 21 52.029 55.439 18.181 1.00 0.00 C ATOM 289 CG1 ILE A 21 51.426 56.655 17.474 1.00 0.00 C ATOM 290 CG2 ILE A 21 53.461 55.122 17.724 1.00 0.00 C ATOM 291 CD1 ILE A 21 52.309 57.909 17.520 1.00 0.00 C ATOM 0 H ILE A 21 49.736 54.492 19.487 1.00 0.00 H new ATOM 0 HA ILE A 21 51.067 54.304 16.836 1.00 0.00 H new ATOM 0 HB ILE A 21 52.140 55.629 19.249 1.00 0.00 H new ATOM 0 HG12 ILE A 21 51.233 56.398 16.433 1.00 0.00 H new ATOM 0 HG13 ILE A 21 50.463 56.885 17.929 1.00 0.00 H new ATOM 0 HG21 ILE A 21 54.107 55.975 17.933 1.00 0.00 H new ATOM 0 HG22 ILE A 21 53.829 54.248 18.261 1.00 0.00 H new ATOM 0 HG23 ILE A 21 53.464 54.918 16.653 1.00 0.00 H new ATOM 0 HD11 ILE A 21 51.810 58.725 16.997 1.00 0.00 H new ATOM 0 HD12 ILE A 21 52.481 58.195 18.558 1.00 0.00 H new ATOM 0 HD13 ILE A 21 53.264 57.699 17.038 1.00 0.00 H new ATOM 303 N GLN A 22 51.968 52.032 17.625 1.00 0.00 N ATOM 304 CA GLN A 22 52.297 52.042 16.238 1.00 0.00 C ATOM 305 C GLN A 22 51.241 51.703 15.244 1.00 0.00 C ATOM 306 O GLN A 22 51.427 51.946 14.052 1.00 0.00 O ATOM 307 CB GLN A 22 53.516 51.152 15.933 1.00 0.00 C ATOM 308 CG GLN A 22 54.371 51.635 14.764 1.00 0.00 C ATOM 309 CD GLN A 22 55.207 52.794 15.292 1.00 0.00 C ATOM 310 OE1 GLN A 22 54.908 53.953 15.035 1.00 0.00 O ATOM 311 NE2 GLN A 22 56.364 52.469 15.922 1.00 0.00 N ATOM 0 H GLN A 22 52.132 51.098 18.001 1.00 0.00 H new ATOM 0 HA GLN A 22 52.491 53.105 16.097 1.00 0.00 H new ATOM 0 HB2 GLN A 22 54.140 51.094 16.825 1.00 0.00 H new ATOM 0 HB3 GLN A 22 53.169 50.141 15.720 1.00 0.00 H new ATOM 0 HG2 GLN A 22 55.009 50.833 14.393 1.00 0.00 H new ATOM 0 HG3 GLN A 22 53.745 51.956 13.931 1.00 0.00 H new ATOM 0 HE21 GLN A 22 56.580 51.492 16.120 1.00 0.00 H new ATOM 0 HE22 GLN A 22 57.018 53.202 16.198 1.00 0.00 H new ATOM 320 N THR A 23 50.039 51.189 15.582 1.00 0.00 N ATOM 321 CA THR A 23 49.179 50.665 14.562 1.00 0.00 C ATOM 322 C THR A 23 48.344 51.716 13.919 1.00 0.00 C ATOM 323 O THR A 23 47.444 51.460 13.111 1.00 0.00 O ATOM 324 CB THR A 23 48.448 49.435 15.023 1.00 0.00 C ATOM 325 CG2 THR A 23 47.409 49.725 16.120 1.00 0.00 C ATOM 0 H THR A 23 49.672 51.137 16.532 1.00 0.00 H new ATOM 0 HA THR A 23 49.804 50.311 13.742 1.00 0.00 H new ATOM 0 HG21 THR A 23 46.916 48.797 16.409 1.00 0.00 H new ATOM 0 HG22 THR A 23 47.907 50.157 16.988 1.00 0.00 H new ATOM 0 HG23 THR A 23 46.666 50.427 15.741 1.00 0.00 H new ATOM 332 N ALA A 24 48.699 52.994 14.128 1.00 0.00 N ATOM 333 CA ALA A 24 48.411 53.935 13.079 1.00 0.00 C ATOM 334 C ALA A 24 49.198 53.770 11.827 1.00 0.00 C ATOM 335 O ALA A 24 48.755 54.277 10.803 1.00 0.00 O ATOM 336 CB ALA A 24 48.607 55.360 13.617 1.00 0.00 C ATOM 0 H ALA A 24 49.155 53.365 14.961 1.00 0.00 H new ATOM 0 HA ALA A 24 47.378 53.739 12.792 1.00 0.00 H new ATOM 0 HB1 ALA A 24 48.391 56.080 12.828 1.00 0.00 H new ATOM 0 HB2 ALA A 24 47.932 55.528 14.456 1.00 0.00 H new ATOM 0 HB3 ALA A 24 49.638 55.485 13.949 1.00 0.00 H new ATOM 342 N THR A 25 50.338 53.049 11.779 1.00 0.00 N ATOM 343 CA THR A 25 50.552 52.153 10.674 1.00 0.00 C ATOM 344 C THR A 25 50.745 50.766 11.186 1.00 0.00 C ATOM 345 O THR A 25 51.861 50.341 11.453 1.00 0.00 O ATOM 346 CB THR A 25 51.571 52.454 9.619 1.00 0.00 C ATOM 347 CG2 THR A 25 51.583 53.925 9.168 1.00 0.00 C ATOM 0 H THR A 25 51.085 53.080 12.473 1.00 0.00 H new ATOM 0 HA THR A 25 49.632 52.301 10.108 1.00 0.00 H new ATOM 0 HG21 THR A 25 52.347 54.065 8.403 1.00 0.00 H new ATOM 0 HG22 THR A 25 50.607 54.188 8.759 1.00 0.00 H new ATOM 0 HG23 THR A 25 51.803 54.566 10.022 1.00 0.00 H new ATOM 354 N CYS A 26 49.599 50.071 11.290 1.00 0.00 N ATOM 355 CA CYS A 26 49.477 48.654 11.395 1.00 0.00 C ATOM 356 C CYS A 26 48.433 48.458 10.350 1.00 0.00 C ATOM 357 O CYS A 26 47.671 49.355 10.014 1.00 0.00 O ATOM 358 CB CYS A 26 49.213 47.943 12.737 1.00 0.00 C ATOM 359 SG CYS A 26 47.735 48.476 13.654 1.00 0.00 S ATOM 0 H CYS A 26 48.692 50.537 11.301 1.00 0.00 H new ATOM 0 HA CYS A 26 50.442 48.162 11.278 1.00 0.00 H new ATOM 0 HB2 CYS A 26 49.130 46.873 12.547 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.083 48.087 13.377 1.00 0.00 H new ATOM 364 N ASN A 27 48.397 47.336 9.604 1.00 0.00 N ATOM 365 CA ASN A 27 48.315 47.398 8.171 1.00 0.00 C ATOM 366 C ASN A 27 49.619 47.727 7.516 1.00 0.00 C ATOM 367 O ASN A 27 50.064 46.948 6.682 1.00 0.00 O ATOM 368 CB ASN A 27 47.050 48.004 7.554 1.00 0.00 C ATOM 369 CG ASN A 27 45.772 47.319 8.049 1.00 0.00 C ATOM 370 OD1 ASN A 27 45.448 46.163 7.756 1.00 0.00 O ATOM 371 ND2 ASN A 27 44.968 48.101 8.806 1.00 0.00 N ATOM 0 H ASN A 27 48.424 46.391 9.988 1.00 0.00 H new ATOM 0 HA ASN A 27 48.128 46.362 7.887 1.00 0.00 H new ATOM 0 HB2 ASN A 27 47.005 49.066 7.794 1.00 0.00 H new ATOM 0 HB3 ASN A 27 47.105 47.924 6.468 1.00 0.00 H new ATOM 0 HD21 ASN A 27 44.077 47.739 9.145 1.00 0.00 H new ATOM 0 HD22 ASN A 27 45.253 49.053 9.037 1.00 0.00 H new ATOM 378 N CYS A 28 50.237 48.804 8.022 1.00 0.00 N ATOM 379 CA CYS A 28 51.628 48.927 7.699 1.00 0.00 C ATOM 380 C CYS A 28 52.537 47.851 8.165 1.00 0.00 C ATOM 381 O CYS A 28 53.375 47.322 7.435 1.00 0.00 O ATOM 382 CB CYS A 28 52.325 50.192 8.208 1.00 0.00 C ATOM 383 SG CYS A 28 51.184 51.603 8.061 1.00 0.00 S ATOM 0 H CYS A 28 49.825 49.533 8.604 1.00 0.00 H new ATOM 0 HA CYS A 28 51.507 48.908 6.616 1.00 0.00 H new ATOM 0 HB2 CYS A 28 52.629 50.061 9.247 1.00 0.00 H new ATOM 0 HB3 CYS A 28 53.231 50.380 7.632 1.00 0.00 H new ATOM 388 N HIS A 29 52.450 47.571 9.487 1.00 0.00 N ATOM 389 CA HIS A 29 53.376 46.961 10.385 1.00 0.00 C ATOM 390 C HIS A 29 52.652 46.187 11.439 1.00 0.00 C ATOM 391 O HIS A 29 51.416 46.134 11.446 1.00 0.00 O ATOM 392 CB HIS A 29 54.302 48.005 11.034 1.00 0.00 C ATOM 393 CG HIS A 29 55.292 47.553 12.062 1.00 0.00 C ATOM 394 ND1 HIS A 29 56.189 46.560 11.698 1.00 0.00 N ATOM 395 CD2 HIS A 29 55.428 47.912 13.372 1.00 0.00 C ATOM 396 CE1 HIS A 29 56.862 46.277 12.807 1.00 0.00 C ATOM 397 NE2 HIS A 29 56.390 47.034 13.839 1.00 0.00 N ATOM 0 H HIS A 29 51.595 47.815 9.987 1.00 0.00 H new ATOM 0 HA HIS A 29 53.995 46.276 9.806 1.00 0.00 H new ATOM 0 HB2 HIS A 29 54.857 48.495 10.235 1.00 0.00 H new ATOM 0 HB3 HIS A 29 53.671 48.764 11.496 1.00 0.00 H new ATOM 0 HD2 HIS A 29 54.911 48.691 13.912 1.00 0.00 H new ATOM 0 HE1 HIS A 29 57.663 45.556 12.881 1.00 0.00 H new ATOM 0 HE2 HIS A 29 56.699 46.963 14.808 1.00 0.00 H new ATOM 405 N ILE A 30 53.365 45.545 12.380 1.00 0.00 N ATOM 406 CA ILE A 30 52.857 44.960 13.581 1.00 0.00 C ATOM 407 C ILE A 30 51.954 45.875 14.334 1.00 0.00 C ATOM 408 O ILE A 30 52.322 46.971 14.749 1.00 0.00 O ATOM 409 CB ILE A 30 53.857 44.306 14.476 1.00 0.00 C ATOM 410 CG1 ILE A 30 54.985 43.468 13.839 1.00 0.00 C ATOM 411 CG2 ILE A 30 53.095 43.401 15.464 1.00 0.00 C ATOM 412 CD1 ILE A 30 54.450 42.411 12.874 1.00 0.00 C ATOM 0 H ILE A 30 54.374 45.426 12.293 1.00 0.00 H new ATOM 0 HA ILE A 30 52.261 44.128 13.205 1.00 0.00 H new ATOM 0 HB ILE A 30 54.383 45.147 14.927 1.00 0.00 H new ATOM 0 HG12 ILE A 30 55.669 44.129 13.307 1.00 0.00 H new ATOM 0 HG13 ILE A 30 55.560 42.980 14.626 1.00 0.00 H new ATOM 0 HG21 ILE A 30 53.805 42.911 16.130 1.00 0.00 H new ATOM 0 HG22 ILE A 30 52.404 44.005 16.052 1.00 0.00 H new ATOM 0 HG23 ILE A 30 52.537 42.646 14.910 1.00 0.00 H new ATOM 0 HD11 ILE A 30 55.283 41.848 12.452 1.00 0.00 H new ATOM 0 HD12 ILE A 30 53.787 41.731 13.410 1.00 0.00 H new ATOM 0 HD13 ILE A 30 53.898 42.898 12.070 1.00 0.00 H new HETATM 424 N DHA A 31 50.765 45.310 14.590 1.00 0.00 N HETATM 425 CA DHA A 31 49.791 45.660 15.495 1.00 0.00 C HETATM 426 CB DHA A 31 48.369 45.450 15.065 1.00 0.00 C HETATM 427 C DHA A 31 49.984 46.238 16.842 1.00 0.00 C HETATM 428 O DHA A 31 49.336 45.732 17.758 1.00 0.00 O HETATM 0 HB2 DHA A 31 47.552 45.708 15.739 1.00 0.00 H new HETATM 0 HB1 DHA A 31 48.153 45.039 14.079 1.00 0.00 H new HETATM 0 H DHA A 31 50.503 44.930 13.681 1.00 0.00 H new ATOM 432 N LYS A 32 50.923 47.181 17.056 1.00 0.00 N ATOM 433 CA LYS A 32 51.337 47.643 18.343 1.00 0.00 C ATOM 434 C LYS A 32 51.524 49.151 18.271 1.00 0.00 C ATOM 435 O LYS A 32 50.552 49.861 17.883 1.00 0.00 O ATOM 436 CB LYS A 32 52.415 46.707 18.916 1.00 0.00 C ATOM 437 CG LYS A 32 53.598 46.407 17.993 1.00 0.00 C ATOM 438 CD LYS A 32 54.521 47.562 17.590 1.00 0.00 C ATOM 439 CE LYS A 32 55.562 47.988 18.629 1.00 0.00 C ATOM 440 NZ LYS A 32 54.831 48.897 19.532 1.00 0.00 N1+ ATOM 441 OXT LYS A 32 52.502 49.721 18.835 1.00 0.00 O ATOM 0 H LYS A 32 51.416 47.642 16.292 1.00 0.00 H new ATOM 0 HA LYS A 32 50.598 47.561 19.140 1.00 0.00 H new ATOM 0 HB2 LYS A 32 52.799 47.147 19.836 1.00 0.00 H new ATOM 0 HB3 LYS A 32 51.942 45.763 19.188 1.00 0.00 H new ATOM 0 HG2 LYS A 32 54.211 45.646 18.476 1.00 0.00 H new ATOM 0 HG3 LYS A 32 53.202 45.965 17.079 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.044 47.280 16.676 1.00 0.00 H new ATOM 0 HD3 LYS A 32 53.903 48.427 17.349 1.00 0.00 H new ATOM 0 HE2 LYS A 32 55.960 47.128 19.168 1.00 0.00 H new ATOM 0 HE3 LYS A 32 56.408 48.490 18.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 55.241 49.851 19.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.830 48.932 19.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 54.906 48.550 20.509 1.00 0.00 H new TER 455 LYS A 32