USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 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 Single : A 1 GLY N :NH3+ -109:sc= 0.0565 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -79:sc= 0.351 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.685 X(o=-0.68,f=-0.68) USER MOD Single : A 19 LYS NZ :NH3+ -121:sc= 0.479 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.42 X(o=-0.42,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.053 2.499 -1.609 1.00 22.14 N ATOM 2 CA GLY A 1 -13.003 3.888 -2.025 1.00 51.13 C ATOM 3 C GLY A 1 -11.751 4.212 -2.816 1.00 22.13 C ATOM 4 O GLY A 1 -10.751 3.499 -2.726 1.00 3.23 O ATOM 0 H1 GLY A 1 -13.785 2.000 -2.153 1.00 22.14 H new ATOM 0 H2 GLY A 1 -12.130 2.052 -1.780 1.00 22.14 H new ATOM 0 H3 GLY A 1 -13.280 2.448 -0.595 1.00 22.14 H new ATOM 0 HA2 GLY A 1 -13.880 4.114 -2.631 1.00 51.13 H new ATOM 0 HA3 GLY A 1 -13.049 4.529 -1.145 1.00 51.13 H new ATOM 8 N ILE A 2 -11.806 5.288 -3.593 1.00 45.01 N ATOM 9 CA ILE A 2 -10.667 5.704 -4.403 1.00 21.52 C ATOM 10 C ILE A 2 -9.723 6.598 -3.606 1.00 54.43 C ATOM 11 O ILE A 2 -10.116 7.194 -2.603 1.00 42.20 O ATOM 12 CB ILE A 2 -11.120 6.453 -5.669 1.00 54.33 C ATOM 13 CG1 ILE A 2 -12.331 5.757 -6.295 1.00 24.31 C ATOM 14 CG2 ILE A 2 -9.978 6.542 -6.670 1.00 2.22 C ATOM 15 CD1 ILE A 2 -12.065 4.320 -6.686 1.00 72.21 C ATOM 0 H ILE A 2 -12.627 5.888 -3.679 1.00 45.01 H new ATOM 0 HA ILE A 2 -10.141 4.796 -4.698 1.00 21.52 H new ATOM 0 HB ILE A 2 -11.411 7.465 -5.389 1.00 54.33 H new ATOM 0 HG12 ILE A 2 -13.161 5.786 -5.590 1.00 24.31 H new ATOM 0 HG13 ILE A 2 -12.644 6.314 -7.178 1.00 24.31 H new ATOM 0 HG21 ILE A 2 -10.315 7.074 -7.560 1.00 2.22 H new ATOM 0 HG22 ILE A 2 -9.142 7.078 -6.221 1.00 2.22 H new ATOM 0 HG23 ILE A 2 -9.658 5.538 -6.948 1.00 2.22 H new ATOM 0 HD11 ILE A 2 -12.966 3.889 -7.123 1.00 72.21 H new ATOM 0 HD12 ILE A 2 -11.256 4.285 -7.415 1.00 72.21 H new ATOM 0 HD13 ILE A 2 -11.781 3.749 -5.802 1.00 72.21 H new ATOM 27 N ARG A 3 -8.478 6.689 -4.061 1.00 40.23 N ATOM 28 CA ARG A 3 -7.478 7.512 -3.392 1.00 10.13 C ATOM 29 C ARG A 3 -7.565 8.962 -3.860 1.00 23.30 C ATOM 30 O ARG A 3 -7.095 9.304 -4.946 1.00 35.21 O ATOM 31 CB ARG A 3 -6.075 6.963 -3.655 1.00 62.24 C ATOM 32 CG ARG A 3 -5.227 6.829 -2.401 1.00 13.22 C ATOM 33 CD ARG A 3 -3.750 6.702 -2.738 1.00 21.55 C ATOM 34 NE ARG A 3 -2.897 7.103 -1.622 1.00 15.32 N ATOM 35 CZ ARG A 3 -2.650 6.330 -0.571 1.00 22.14 C ATOM 36 NH1 ARG A 3 -3.187 5.120 -0.492 1.00 45.03 N ATOM 37 NH2 ARG A 3 -1.863 6.766 0.405 1.00 14.20 N ATOM 0 H ARG A 3 -8.138 6.203 -4.890 1.00 40.23 H new ATOM 0 HA ARG A 3 -7.677 7.482 -2.321 1.00 10.13 H new ATOM 0 HB2 ARG A 3 -6.160 5.986 -4.132 1.00 62.24 H new ATOM 0 HB3 ARG A 3 -5.564 7.619 -4.360 1.00 62.24 H new ATOM 0 HG2 ARG A 3 -5.382 7.698 -1.761 1.00 13.22 H new ATOM 0 HG3 ARG A 3 -5.549 5.955 -1.835 1.00 13.22 H new ATOM 0 HD2 ARG A 3 -3.528 5.670 -3.011 1.00 21.55 H new ATOM 0 HD3 ARG A 3 -3.522 7.318 -3.608 1.00 21.55 H new ATOM 0 HE ARG A 3 -2.467 8.028 -1.652 1.00 15.32 H new ATOM 0 HH11 ARG A 3 -3.792 4.781 -1.240 1.00 45.03 H new ATOM 0 HH12 ARG A 3 -2.995 4.529 0.317 1.00 45.03 H new ATOM 0 HH21 ARG A 3 -1.447 7.696 0.348 1.00 14.20 H new ATOM 0 HH22 ARG A 3 -1.674 6.171 1.212 1.00 14.20 H new ATOM 51 N CYS A 4 -8.168 9.810 -3.034 1.00 74.21 N ATOM 52 CA CYS A 4 -8.318 11.222 -3.363 1.00 12.23 C ATOM 53 C CYS A 4 -7.571 12.096 -2.359 1.00 53.34 C ATOM 54 O CYS A 4 -7.261 11.678 -1.244 1.00 14.13 O ATOM 55 CB CYS A 4 -9.799 11.607 -3.388 1.00 43.13 C ATOM 56 SG CYS A 4 -10.632 11.254 -4.969 1.00 44.05 S ATOM 0 H CYS A 4 -8.561 9.544 -2.131 1.00 74.21 H new ATOM 0 HA CYS A 4 -7.890 11.387 -4.352 1.00 12.23 H new ATOM 0 HB2 CYS A 4 -10.316 11.073 -2.590 1.00 43.13 H new ATOM 0 HB3 CYS A 4 -9.891 12.671 -3.171 1.00 43.13 H new ATOM 61 N PRO A 5 -7.275 13.340 -2.764 1.00 41.31 N ATOM 62 CA PRO A 5 -6.562 14.300 -1.916 1.00 21.12 C ATOM 63 C PRO A 5 -7.410 14.779 -0.742 1.00 71.55 C ATOM 64 O PRO A 5 -7.927 15.896 -0.751 1.00 44.12 O ATOM 65 CB PRO A 5 -6.262 15.461 -2.868 1.00 34.33 C ATOM 66 CG PRO A 5 -7.315 15.371 -3.918 1.00 34.23 C ATOM 67 CD PRO A 5 -7.614 13.906 -4.081 1.00 4.02 C ATOM 0 HA PRO A 5 -5.673 13.861 -1.464 1.00 21.12 H new ATOM 0 HB2 PRO A 5 -6.301 16.419 -2.349 1.00 34.33 H new ATOM 0 HB3 PRO A 5 -5.265 15.372 -3.299 1.00 34.33 H new ATOM 0 HG2 PRO A 5 -8.208 15.921 -3.623 1.00 34.23 H new ATOM 0 HG3 PRO A 5 -6.969 15.805 -4.856 1.00 34.23 H new ATOM 0 HD2 PRO A 5 -8.660 13.735 -4.335 1.00 4.02 H new ATOM 0 HD3 PRO A 5 -7.016 13.460 -4.876 1.00 4.02 H new ATOM 75 N LYS A 6 -7.550 13.926 0.267 1.00 3.01 N ATOM 76 CA LYS A 6 -8.334 14.262 1.450 1.00 62.33 C ATOM 77 C LYS A 6 -9.719 14.768 1.059 1.00 45.04 C ATOM 78 O LYS A 6 -10.084 15.903 1.365 1.00 35.45 O ATOM 79 CB LYS A 6 -7.609 15.320 2.284 1.00 41.20 C ATOM 80 CG LYS A 6 -6.235 14.882 2.762 1.00 54.21 C ATOM 81 CD LYS A 6 -5.926 15.428 4.146 1.00 34.41 C ATOM 82 CE LYS A 6 -5.884 14.318 5.186 1.00 40.14 C ATOM 83 NZ LYS A 6 -5.929 14.856 6.573 1.00 11.34 N ATOM 0 H LYS A 6 -7.131 12.996 0.289 1.00 3.01 H new ATOM 0 HA LYS A 6 -8.452 13.357 2.046 1.00 62.33 H new ATOM 0 HB2 LYS A 6 -7.506 16.229 1.692 1.00 41.20 H new ATOM 0 HB3 LYS A 6 -8.222 15.571 3.149 1.00 41.20 H new ATOM 0 HG2 LYS A 6 -6.185 13.793 2.780 1.00 54.21 H new ATOM 0 HG3 LYS A 6 -5.477 15.224 2.057 1.00 54.21 H new ATOM 0 HD2 LYS A 6 -4.968 15.948 4.128 1.00 34.41 H new ATOM 0 HD3 LYS A 6 -6.682 16.162 4.426 1.00 34.41 H new ATOM 0 HE2 LYS A 6 -6.726 13.643 5.031 1.00 40.14 H new ATOM 0 HE3 LYS A 6 -4.975 13.730 5.054 1.00 40.14 H new ATOM 0 HZ1 LYS A 6 -5.898 14.069 7.252 1.00 11.34 H new ATOM 0 HZ2 LYS A 6 -5.112 15.480 6.730 1.00 11.34 H new ATOM 0 HZ3 LYS A 6 -6.808 15.395 6.708 1.00 11.34 H new ATOM 97 N SER A 7 -10.485 13.919 0.381 1.00 4.01 N ATOM 98 CA SER A 7 -11.828 14.282 -0.054 1.00 34.34 C ATOM 99 C SER A 7 -12.481 13.133 -0.817 1.00 42.44 C ATOM 100 O SER A 7 -12.003 12.727 -1.877 1.00 2.44 O ATOM 101 CB SER A 7 -11.783 15.533 -0.933 1.00 24.02 C ATOM 102 OG SER A 7 -10.668 15.501 -1.807 1.00 43.40 O ATOM 0 H SER A 7 -10.198 12.975 0.121 1.00 4.01 H new ATOM 0 HA SER A 7 -12.426 14.492 0.833 1.00 34.34 H new ATOM 0 HB2 SER A 7 -12.702 15.607 -1.514 1.00 24.02 H new ATOM 0 HB3 SER A 7 -11.731 16.422 -0.304 1.00 24.02 H new ATOM 0 HG SER A 7 -9.859 15.755 -1.315 1.00 43.40 H new ATOM 108 N TRP A 8 -13.575 12.615 -0.272 1.00 21.24 N ATOM 109 CA TRP A 8 -14.294 11.513 -0.901 1.00 21.22 C ATOM 110 C TRP A 8 -15.264 12.029 -1.958 1.00 31.23 C ATOM 111 O TRP A 8 -16.479 11.876 -1.828 1.00 22.53 O ATOM 112 CB TRP A 8 -15.051 10.703 0.153 1.00 54.31 C ATOM 113 CG TRP A 8 -14.185 9.726 0.887 1.00 25.33 C ATOM 114 CD1 TRP A 8 -12.850 9.850 1.151 1.00 53.31 C ATOM 115 CD2 TRP A 8 -14.592 8.474 1.450 1.00 24.22 C ATOM 116 NE1 TRP A 8 -12.403 8.751 1.844 1.00 55.11 N ATOM 117 CE2 TRP A 8 -13.452 7.893 2.041 1.00 75.52 C ATOM 118 CE3 TRP A 8 -15.808 7.788 1.515 1.00 44.32 C ATOM 119 CZ2 TRP A 8 -13.496 6.659 2.685 1.00 62.01 C ATOM 120 CZ3 TRP A 8 -15.849 6.564 2.154 1.00 21.02 C ATOM 121 CH2 TRP A 8 -14.699 6.010 2.733 1.00 35.21 C ATOM 0 H TRP A 8 -13.984 12.940 0.604 1.00 21.24 H new ATOM 0 HA TRP A 8 -13.564 10.867 -1.389 1.00 21.22 H new ATOM 0 HB2 TRP A 8 -15.503 11.387 0.871 1.00 54.31 H new ATOM 0 HB3 TRP A 8 -15.866 10.164 -0.330 1.00 54.31 H new ATOM 0 HD1 TRP A 8 -12.236 10.689 0.858 1.00 53.31 H new ATOM 0 HE1 TRP A 8 -11.445 8.599 2.160 1.00 55.11 H new ATOM 0 HE3 TRP A 8 -16.700 8.207 1.073 1.00 44.32 H new ATOM 0 HZ2 TRP A 8 -12.611 6.229 3.131 1.00 62.01 H new ATOM 0 HZ3 TRP A 8 -16.783 6.025 2.208 1.00 21.02 H new ATOM 0 HH2 TRP A 8 -14.764 5.052 3.227 1.00 35.21 H new ATOM 132 N LYS A 9 -14.721 12.641 -3.005 1.00 33.14 N ATOM 133 CA LYS A 9 -15.539 13.179 -4.086 1.00 24.33 C ATOM 134 C LYS A 9 -14.776 13.157 -5.407 1.00 33.13 C ATOM 135 O LYS A 9 -15.043 12.326 -6.276 1.00 15.52 O ATOM 136 CB LYS A 9 -15.975 14.609 -3.760 1.00 21.11 C ATOM 137 CG LYS A 9 -17.026 14.690 -2.666 1.00 40.05 C ATOM 138 CD LYS A 9 -17.737 16.033 -2.675 1.00 71.21 C ATOM 139 CE LYS A 9 -18.787 16.101 -3.774 1.00 22.53 C ATOM 140 NZ LYS A 9 -19.877 17.059 -3.441 1.00 21.10 N ATOM 0 H LYS A 9 -13.718 12.777 -3.128 1.00 33.14 H new ATOM 0 HA LYS A 9 -16.424 12.550 -4.187 1.00 24.33 H new ATOM 0 HB2 LYS A 9 -15.101 15.186 -3.456 1.00 21.11 H new ATOM 0 HB3 LYS A 9 -16.367 15.075 -4.664 1.00 21.11 H new ATOM 0 HG2 LYS A 9 -17.755 13.891 -2.800 1.00 40.05 H new ATOM 0 HG3 LYS A 9 -16.555 14.533 -1.695 1.00 40.05 H new ATOM 0 HD2 LYS A 9 -18.210 16.202 -1.708 1.00 71.21 H new ATOM 0 HD3 LYS A 9 -17.008 16.831 -2.817 1.00 71.21 H new ATOM 0 HE2 LYS A 9 -18.314 16.400 -4.710 1.00 22.53 H new ATOM 0 HE3 LYS A 9 -19.211 15.110 -3.933 1.00 22.53 H new ATOM 0 HZ1 LYS A 9 -20.572 17.076 -4.214 1.00 21.10 H new ATOM 0 HZ2 LYS A 9 -20.345 16.760 -2.562 1.00 21.10 H new ATOM 0 HZ3 LYS A 9 -19.476 18.010 -3.314 1.00 21.10 H new ATOM 154 N CYS A 10 -13.825 14.074 -5.551 1.00 32.41 N ATOM 155 CA CYS A 10 -13.023 14.159 -6.765 1.00 40.52 C ATOM 156 C CYS A 10 -13.907 14.407 -7.985 1.00 25.15 C ATOM 157 O CYS A 10 -14.339 13.468 -8.653 1.00 34.23 O ATOM 158 CB CYS A 10 -12.215 12.875 -6.959 1.00 61.14 C ATOM 159 SG CYS A 10 -10.600 12.877 -6.116 1.00 14.44 S ATOM 0 H CYS A 10 -13.591 14.769 -4.842 1.00 32.41 H new ATOM 0 HA CYS A 10 -12.337 14.999 -6.659 1.00 40.52 H new ATOM 0 HB2 CYS A 10 -12.801 12.031 -6.595 1.00 61.14 H new ATOM 0 HB3 CYS A 10 -12.056 12.716 -8.026 1.00 61.14 H new ATOM 164 N LYS A 11 -14.170 15.678 -8.269 1.00 32.21 N ATOM 165 CA LYS A 11 -15.000 16.051 -9.408 1.00 53.00 C ATOM 166 C LYS A 11 -14.508 15.376 -10.684 1.00 74.22 C ATOM 167 O LYS A 11 -13.352 15.534 -11.075 1.00 54.13 O ATOM 168 CB LYS A 11 -15.000 17.571 -9.590 1.00 23.44 C ATOM 169 CG LYS A 11 -16.276 18.241 -9.112 1.00 75.34 C ATOM 170 CD LYS A 11 -15.988 19.325 -8.087 1.00 61.44 C ATOM 171 CE LYS A 11 -17.268 19.845 -7.451 1.00 43.34 C ATOM 172 NZ LYS A 11 -16.997 20.589 -6.190 1.00 15.10 N ATOM 0 H LYS A 11 -13.820 16.467 -7.726 1.00 32.21 H new ATOM 0 HA LYS A 11 -16.018 15.715 -9.209 1.00 53.00 H new ATOM 0 HB2 LYS A 11 -14.153 17.993 -9.049 1.00 23.44 H new ATOM 0 HB3 LYS A 11 -14.851 17.802 -10.645 1.00 23.44 H new ATOM 0 HG2 LYS A 11 -16.801 18.675 -9.963 1.00 75.34 H new ATOM 0 HG3 LYS A 11 -16.939 17.494 -8.676 1.00 75.34 H new ATOM 0 HD2 LYS A 11 -15.330 18.930 -7.313 1.00 61.44 H new ATOM 0 HD3 LYS A 11 -15.458 20.148 -8.566 1.00 61.44 H new ATOM 0 HE2 LYS A 11 -17.784 20.498 -8.155 1.00 43.34 H new ATOM 0 HE3 LYS A 11 -17.936 19.009 -7.243 1.00 43.34 H new ATOM 0 HZ1 LYS A 11 -17.894 20.927 -5.787 1.00 15.10 H new ATOM 0 HZ2 LYS A 11 -16.527 19.959 -5.509 1.00 15.10 H new ATOM 0 HZ3 LYS A 11 -16.380 21.401 -6.392 1.00 15.10 H new ATOM 186 N ALA A 12 -15.394 14.624 -11.330 1.00 30.14 N ATOM 187 CA ALA A 12 -15.050 13.928 -12.563 1.00 74.04 C ATOM 188 C ALA A 12 -14.423 14.881 -13.575 1.00 53.20 C ATOM 189 O ALA A 12 -13.438 14.545 -14.232 1.00 61.21 O ATOM 190 CB ALA A 12 -16.284 13.264 -13.156 1.00 34.31 C ATOM 0 H ALA A 12 -16.355 14.482 -11.019 1.00 30.14 H new ATOM 0 HA ALA A 12 -14.316 13.159 -12.324 1.00 74.04 H new ATOM 0 HB1 ALA A 12 -16.012 12.748 -14.077 1.00 34.31 H new ATOM 0 HB2 ALA A 12 -16.689 12.546 -12.443 1.00 34.31 H new ATOM 0 HB3 ALA A 12 -17.036 14.022 -13.374 1.00 34.31 H new ATOM 196 N PHE A 13 -15.001 16.072 -13.696 1.00 61.10 N ATOM 197 CA PHE A 13 -14.499 17.074 -14.629 1.00 71.45 C ATOM 198 C PHE A 13 -13.042 17.413 -14.332 1.00 25.23 C ATOM 199 O PHE A 13 -12.154 17.160 -15.147 1.00 21.24 O ATOM 200 CB PHE A 13 -15.354 18.341 -14.559 1.00 30.30 C ATOM 201 CG PHE A 13 -15.218 19.224 -15.766 1.00 63.23 C ATOM 202 CD1 PHE A 13 -15.344 18.699 -17.042 1.00 43.35 C ATOM 203 CD2 PHE A 13 -14.963 20.578 -15.625 1.00 2.41 C ATOM 204 CE1 PHE A 13 -15.219 19.509 -18.156 1.00 12.24 C ATOM 205 CE2 PHE A 13 -14.838 21.393 -16.734 1.00 42.22 C ATOM 206 CZ PHE A 13 -14.965 20.858 -18.001 1.00 62.21 C ATOM 0 H PHE A 13 -15.817 16.366 -13.160 1.00 61.10 H new ATOM 0 HA PHE A 13 -14.559 16.659 -15.635 1.00 71.45 H new ATOM 0 HB2 PHE A 13 -16.400 18.058 -14.442 1.00 30.30 H new ATOM 0 HB3 PHE A 13 -15.076 18.908 -13.671 1.00 30.30 H new ATOM 0 HD1 PHE A 13 -15.542 17.645 -17.168 1.00 43.35 H new ATOM 0 HD2 PHE A 13 -14.861 21.002 -14.637 1.00 2.41 H new ATOM 0 HE1 PHE A 13 -15.320 19.088 -19.145 1.00 12.24 H new ATOM 0 HE2 PHE A 13 -14.641 22.448 -16.610 1.00 42.22 H new ATOM 0 HZ PHE A 13 -14.866 21.493 -18.869 1.00 62.21 H new ATOM 216 N LYS A 14 -12.802 17.988 -13.158 1.00 71.01 N ATOM 217 CA LYS A 14 -11.453 18.362 -12.750 1.00 13.30 C ATOM 218 C LYS A 14 -10.516 17.160 -12.803 1.00 4.43 C ATOM 219 O LYS A 14 -9.323 17.304 -13.069 1.00 42.43 O ATOM 220 CB LYS A 14 -11.470 18.948 -11.336 1.00 71.22 C ATOM 221 CG LYS A 14 -10.101 19.381 -10.841 1.00 52.51 C ATOM 222 CD LYS A 14 -10.201 20.168 -9.545 1.00 25.02 C ATOM 223 CE LYS A 14 -9.807 19.319 -8.346 1.00 32.51 C ATOM 224 NZ LYS A 14 -10.588 19.679 -7.130 1.00 53.05 N ATOM 0 H LYS A 14 -13.525 18.205 -12.472 1.00 71.01 H new ATOM 0 HA LYS A 14 -11.086 19.117 -13.445 1.00 13.30 H new ATOM 0 HB2 LYS A 14 -12.143 19.805 -11.315 1.00 71.22 H new ATOM 0 HB3 LYS A 14 -11.878 18.206 -10.649 1.00 71.22 H new ATOM 0 HG2 LYS A 14 -9.474 18.503 -10.687 1.00 52.51 H new ATOM 0 HG3 LYS A 14 -9.614 19.991 -11.602 1.00 52.51 H new ATOM 0 HD2 LYS A 14 -9.555 21.044 -9.600 1.00 25.02 H new ATOM 0 HD3 LYS A 14 -11.221 20.531 -9.416 1.00 25.02 H new ATOM 0 HE2 LYS A 14 -9.964 18.266 -8.580 1.00 32.51 H new ATOM 0 HE3 LYS A 14 -8.743 19.446 -8.145 1.00 32.51 H new ATOM 0 HZ1 LYS A 14 -10.290 19.078 -6.335 1.00 53.05 H new ATOM 0 HZ2 LYS A 14 -10.419 20.677 -6.892 1.00 53.05 H new ATOM 0 HZ3 LYS A 14 -11.601 19.534 -7.313 1.00 53.05 H new ATOM 238 N GLN A 15 -11.064 15.976 -12.548 1.00 45.55 N ATOM 239 CA GLN A 15 -10.275 14.750 -12.568 1.00 41.21 C ATOM 240 C GLN A 15 -9.702 14.494 -13.958 1.00 63.20 C ATOM 241 O GLN A 15 -8.529 14.147 -14.102 1.00 74.33 O ATOM 242 CB GLN A 15 -11.131 13.561 -12.129 1.00 51.03 C ATOM 243 CG GLN A 15 -11.293 13.452 -10.622 1.00 32.52 C ATOM 244 CD GLN A 15 -10.414 12.374 -10.017 1.00 54.31 C ATOM 245 OE1 GLN A 15 -10.833 11.225 -9.871 1.00 4.40 O ATOM 246 NE2 GLN A 15 -9.188 12.740 -9.662 1.00 15.44 N ATOM 0 H GLN A 15 -12.050 15.840 -12.325 1.00 45.55 H new ATOM 0 HA GLN A 15 -9.446 14.869 -11.870 1.00 41.21 H new ATOM 0 HB2 GLN A 15 -12.117 13.645 -12.587 1.00 51.03 H new ATOM 0 HB3 GLN A 15 -10.682 12.642 -12.505 1.00 51.03 H new ATOM 0 HG2 GLN A 15 -11.052 14.411 -10.164 1.00 32.52 H new ATOM 0 HG3 GLN A 15 -12.336 13.240 -10.387 1.00 32.52 H new ATOM 0 HE21 GLN A 15 -8.883 13.703 -9.801 1.00 15.44 H new ATOM 0 HE22 GLN A 15 -8.551 12.058 -9.250 1.00 15.44 H new ATOM 255 N ARG A 16 -10.536 14.667 -14.978 1.00 31.21 N ATOM 256 CA ARG A 16 -10.113 14.452 -16.356 1.00 45.54 C ATOM 257 C ARG A 16 -9.293 15.635 -16.863 1.00 41.54 C ATOM 258 O ARG A 16 -8.212 15.460 -17.425 1.00 62.15 O ATOM 259 CB ARG A 16 -11.329 14.237 -17.259 1.00 11.15 C ATOM 260 CG ARG A 16 -12.176 13.038 -16.863 1.00 42.33 C ATOM 261 CD ARG A 16 -11.564 11.737 -17.357 1.00 63.21 C ATOM 262 NE ARG A 16 -12.248 11.225 -18.541 1.00 73.41 N ATOM 263 CZ ARG A 16 -11.774 10.239 -19.295 1.00 53.23 C ATOM 264 NH1 ARG A 16 -10.620 9.663 -18.990 1.00 60.31 N ATOM 265 NH2 ARG A 16 -12.456 9.828 -20.357 1.00 45.33 N ATOM 0 H ARG A 16 -11.509 14.956 -14.876 1.00 31.21 H new ATOM 0 HA ARG A 16 -9.488 13.559 -16.382 1.00 45.54 H new ATOM 0 HB2 ARG A 16 -11.950 15.133 -17.238 1.00 11.15 H new ATOM 0 HB3 ARG A 16 -10.990 14.108 -18.287 1.00 11.15 H new ATOM 0 HG2 ARG A 16 -12.277 13.005 -15.778 1.00 42.33 H new ATOM 0 HG3 ARG A 16 -13.180 13.148 -17.274 1.00 42.33 H new ATOM 0 HD2 ARG A 16 -10.511 11.897 -17.588 1.00 63.21 H new ATOM 0 HD3 ARG A 16 -11.607 10.992 -16.563 1.00 63.21 H new ATOM 0 HE ARG A 16 -13.138 11.647 -18.804 1.00 73.41 H new ATOM 0 HH11 ARG A 16 -10.093 9.976 -18.175 1.00 60.31 H new ATOM 0 HH12 ARG A 16 -10.259 8.906 -19.571 1.00 60.31 H new ATOM 0 HH21 ARG A 16 -13.344 10.269 -20.595 1.00 45.33 H new ATOM 0 HH22 ARG A 16 -12.092 9.071 -20.935 1.00 45.33 H new ATOM 279 N VAL A 17 -9.816 16.841 -16.661 1.00 65.14 N ATOM 280 CA VAL A 17 -9.133 18.053 -17.097 1.00 44.12 C ATOM 281 C VAL A 17 -7.693 18.083 -16.596 1.00 51.23 C ATOM 282 O VAL A 17 -6.784 18.505 -17.312 1.00 64.32 O ATOM 283 CB VAL A 17 -9.863 19.317 -16.604 1.00 64.34 C ATOM 284 CG1 VAL A 17 -9.211 20.567 -17.175 1.00 63.10 C ATOM 285 CG2 VAL A 17 -11.337 19.258 -16.974 1.00 50.02 C ATOM 0 H VAL A 17 -10.710 17.004 -16.198 1.00 65.14 H new ATOM 0 HA VAL A 17 -9.135 18.043 -18.187 1.00 44.12 H new ATOM 0 HB VAL A 17 -9.786 19.360 -15.518 1.00 64.34 H new ATOM 0 HG11 VAL A 17 -9.740 21.450 -16.816 1.00 63.10 H new ATOM 0 HG12 VAL A 17 -8.170 20.613 -16.855 1.00 63.10 H new ATOM 0 HG13 VAL A 17 -9.255 20.535 -18.264 1.00 63.10 H new ATOM 0 HG21 VAL A 17 -11.838 20.158 -16.618 1.00 50.02 H new ATOM 0 HG22 VAL A 17 -11.438 19.191 -18.057 1.00 50.02 H new ATOM 0 HG23 VAL A 17 -11.793 18.383 -16.512 1.00 50.02 H new ATOM 295 N LEU A 18 -7.492 17.633 -15.363 1.00 14.23 N ATOM 296 CA LEU A 18 -6.162 17.608 -14.765 1.00 30.55 C ATOM 297 C LEU A 18 -5.178 16.859 -15.658 1.00 2.32 C ATOM 298 O LEU A 18 -4.042 17.295 -15.851 1.00 35.13 O ATOM 299 CB LEU A 18 -6.215 16.952 -13.383 1.00 41.14 C ATOM 300 CG LEU A 18 -4.874 16.788 -12.666 1.00 53.44 C ATOM 301 CD1 LEU A 18 -4.868 17.570 -11.362 1.00 4.20 C ATOM 302 CD2 LEU A 18 -4.583 15.317 -12.410 1.00 43.00 C ATOM 0 H LEU A 18 -8.233 17.280 -14.757 1.00 14.23 H new ATOM 0 HA LEU A 18 -5.818 18.637 -14.659 1.00 30.55 H new ATOM 0 HB2 LEU A 18 -6.874 17.543 -12.747 1.00 41.14 H new ATOM 0 HB3 LEU A 18 -6.671 15.968 -13.487 1.00 41.14 H new ATOM 0 HG LEU A 18 -4.088 17.186 -13.308 1.00 53.44 H new ATOM 0 HD11 LEU A 18 -3.906 17.442 -10.865 1.00 4.20 H new ATOM 0 HD12 LEU A 18 -5.030 18.627 -11.571 1.00 4.20 H new ATOM 0 HD13 LEU A 18 -5.663 17.202 -10.713 1.00 4.20 H new ATOM 0 HD21 LEU A 18 -3.625 15.219 -11.899 1.00 43.00 H new ATOM 0 HD22 LEU A 18 -5.371 14.893 -11.788 1.00 43.00 H new ATOM 0 HD23 LEU A 18 -4.544 14.783 -13.360 1.00 43.00 H new ATOM 314 N LYS A 19 -5.621 15.731 -16.203 1.00 1.43 N ATOM 315 CA LYS A 19 -4.781 14.923 -17.079 1.00 55.10 C ATOM 316 C LYS A 19 -4.805 15.464 -18.505 1.00 65.21 C ATOM 317 O LYS A 19 -3.795 15.428 -19.209 1.00 30.11 O ATOM 318 CB LYS A 19 -5.250 13.466 -17.067 1.00 52.30 C ATOM 319 CG LYS A 19 -4.970 12.748 -15.759 1.00 25.24 C ATOM 320 CD LYS A 19 -6.007 11.674 -15.478 1.00 55.12 C ATOM 321 CE LYS A 19 -5.889 11.141 -14.059 1.00 3.35 C ATOM 322 NZ LYS A 19 -6.789 11.864 -13.118 1.00 22.13 N ATOM 0 H LYS A 19 -6.558 15.356 -16.053 1.00 1.43 H new ATOM 0 HA LYS A 19 -3.758 14.972 -16.707 1.00 55.10 H new ATOM 0 HB2 LYS A 19 -6.321 13.436 -17.266 1.00 52.30 H new ATOM 0 HB3 LYS A 19 -4.760 12.929 -17.879 1.00 52.30 H new ATOM 0 HG2 LYS A 19 -3.979 12.297 -15.796 1.00 25.24 H new ATOM 0 HG3 LYS A 19 -4.962 13.469 -14.942 1.00 25.24 H new ATOM 0 HD2 LYS A 19 -7.006 12.082 -15.632 1.00 55.12 H new ATOM 0 HD3 LYS A 19 -5.885 10.855 -16.187 1.00 55.12 H new ATOM 0 HE2 LYS A 19 -6.131 10.078 -14.049 1.00 3.35 H new ATOM 0 HE3 LYS A 19 -4.857 11.236 -13.720 1.00 3.35 H new ATOM 0 HZ1 LYS A 19 -6.223 12.299 -12.361 1.00 22.13 H new ATOM 0 HZ2 LYS A 19 -7.306 12.605 -13.633 1.00 22.13 H new ATOM 0 HZ3 LYS A 19 -7.467 11.194 -12.702 1.00 22.13 H new ATOM 336 N ARG A 20 -5.962 15.965 -18.924 1.00 44.43 N ATOM 337 CA ARG A 20 -6.115 16.514 -20.266 1.00 72.14 C ATOM 338 C ARG A 20 -5.047 17.566 -20.549 1.00 12.50 C ATOM 339 O ARG A 20 -4.443 17.581 -21.623 1.00 15.34 O ATOM 340 CB ARG A 20 -7.507 17.126 -20.434 1.00 10.20 C ATOM 341 CG ARG A 20 -8.612 16.094 -20.589 1.00 1.11 C ATOM 342 CD ARG A 20 -8.984 15.891 -22.049 1.00 64.23 C ATOM 343 NE ARG A 20 -10.417 15.669 -22.224 1.00 24.13 N ATOM 344 CZ ARG A 20 -10.992 15.479 -23.406 1.00 14.14 C ATOM 345 NH1 ARG A 20 -10.261 15.484 -24.511 1.00 60.34 N ATOM 346 NH2 ARG A 20 -12.303 15.284 -23.483 1.00 25.41 N ATOM 0 H ARG A 20 -6.807 16.002 -18.354 1.00 44.43 H new ATOM 0 HA ARG A 20 -5.995 15.699 -20.980 1.00 72.14 H new ATOM 0 HB2 ARG A 20 -7.726 17.753 -19.569 1.00 10.20 H new ATOM 0 HB3 ARG A 20 -7.505 17.778 -21.308 1.00 10.20 H new ATOM 0 HG2 ARG A 20 -8.289 15.146 -20.160 1.00 1.11 H new ATOM 0 HG3 ARG A 20 -9.491 16.414 -20.030 1.00 1.11 H new ATOM 0 HD2 ARG A 20 -8.680 16.765 -22.625 1.00 64.23 H new ATOM 0 HD3 ARG A 20 -8.434 15.039 -22.448 1.00 64.23 H new ATOM 0 HE ARG A 20 -11.008 15.659 -21.393 1.00 24.13 H new ATOM 0 HH11 ARG A 20 -9.254 15.634 -24.455 1.00 60.34 H new ATOM 0 HH12 ARG A 20 -10.706 15.338 -25.417 1.00 60.34 H new ATOM 0 HH21 ARG A 20 -12.869 15.280 -22.634 1.00 25.41 H new ATOM 0 HH22 ARG A 20 -12.744 15.138 -24.391 1.00 25.41 H new ATOM 360 N LEU A 21 -4.820 18.446 -19.580 1.00 24.34 N ATOM 361 CA LEU A 21 -3.825 19.503 -19.724 1.00 23.14 C ATOM 362 C LEU A 21 -2.463 18.923 -20.093 1.00 32.34 C ATOM 363 O LEU A 21 -1.690 19.542 -20.824 1.00 42.51 O ATOM 364 CB LEU A 21 -3.715 20.307 -18.427 1.00 23.11 C ATOM 365 CG LEU A 21 -4.157 21.768 -18.504 1.00 14.52 C ATOM 366 CD1 LEU A 21 -3.281 22.541 -19.477 1.00 40.13 C ATOM 367 CD2 LEU A 21 -5.621 21.862 -18.911 1.00 63.21 C ATOM 0 H LEU A 21 -5.311 18.449 -18.686 1.00 24.34 H new ATOM 0 HA LEU A 21 -4.148 20.164 -20.528 1.00 23.14 H new ATOM 0 HB2 LEU A 21 -4.310 19.808 -17.662 1.00 23.11 H new ATOM 0 HB3 LEU A 21 -2.678 20.279 -18.093 1.00 23.11 H new ATOM 0 HG LEU A 21 -4.046 22.213 -17.515 1.00 14.52 H new ATOM 0 HD11 LEU A 21 -3.611 23.579 -19.518 1.00 40.13 H new ATOM 0 HD12 LEU A 21 -2.244 22.503 -19.142 1.00 40.13 H new ATOM 0 HD13 LEU A 21 -3.359 22.096 -20.469 1.00 40.13 H new ATOM 0 HD21 LEU A 21 -5.918 22.909 -18.961 1.00 63.21 H new ATOM 0 HD22 LEU A 21 -5.757 21.399 -19.888 1.00 63.21 H new ATOM 0 HD23 LEU A 21 -6.237 21.345 -18.176 1.00 63.21 H new ATOM 379 N LEU A 22 -2.177 17.729 -19.584 1.00 1.41 N ATOM 380 CA LEU A 22 -0.909 17.063 -19.862 1.00 11.43 C ATOM 381 C LEU A 22 -0.910 16.451 -21.259 1.00 13.13 C ATOM 382 O LEU A 22 -0.050 16.760 -22.083 1.00 73.31 O ATOM 383 CB LEU A 22 -0.641 15.979 -18.817 1.00 63.41 C ATOM 384 CG LEU A 22 -0.074 16.459 -17.481 1.00 0.13 C ATOM 385 CD1 LEU A 22 -0.230 15.383 -16.417 1.00 45.32 C ATOM 386 CD2 LEU A 22 1.388 16.854 -17.632 1.00 53.25 C ATOM 0 H LEU A 22 -2.806 17.203 -18.977 1.00 1.41 H new ATOM 0 HA LEU A 22 -0.116 17.809 -19.814 1.00 11.43 H new ATOM 0 HB2 LEU A 22 -1.574 15.451 -18.624 1.00 63.41 H new ATOM 0 HB3 LEU A 22 0.053 15.255 -19.244 1.00 63.41 H new ATOM 0 HG LEU A 22 -0.636 17.338 -17.165 1.00 0.13 H new ATOM 0 HD11 LEU A 22 0.179 15.743 -15.473 1.00 45.32 H new ATOM 0 HD12 LEU A 22 -1.287 15.149 -16.289 1.00 45.32 H new ATOM 0 HD13 LEU A 22 0.306 14.485 -16.726 1.00 45.32 H new ATOM 0 HD21 LEU A 22 1.774 17.193 -16.671 1.00 53.25 H new ATOM 0 HD22 LEU A 22 1.964 15.993 -17.972 1.00 53.25 H new ATOM 0 HD23 LEU A 22 1.474 17.659 -18.362 1.00 53.25 H new ATOM 398 N ALA A 23 -1.883 15.583 -21.518 1.00 1.31 N ATOM 399 CA ALA A 23 -1.999 14.931 -22.816 1.00 43.03 C ATOM 400 C ALA A 23 -1.935 15.949 -23.950 1.00 12.23 C ATOM 401 O ALA A 23 -1.318 15.701 -24.985 1.00 40.42 O ATOM 402 CB ALA A 23 -3.292 14.133 -22.893 1.00 10.33 C ATOM 0 H ALA A 23 -2.602 15.315 -20.846 1.00 1.31 H new ATOM 0 HA ALA A 23 -1.157 14.248 -22.928 1.00 43.03 H new ATOM 0 HB1 ALA A 23 -3.365 13.652 -23.868 1.00 10.33 H new ATOM 0 HB2 ALA A 23 -3.298 13.373 -22.112 1.00 10.33 H new ATOM 0 HB3 ALA A 23 -4.141 14.802 -22.754 1.00 10.33 H new ATOM 408 N MET A 24 -2.578 17.095 -23.747 1.00 22.43 N ATOM 409 CA MET A 24 -2.593 18.150 -24.753 1.00 13.55 C ATOM 410 C MET A 24 -1.278 18.923 -24.750 1.00 11.23 C ATOM 411 O MET A 24 -0.757 19.285 -25.805 1.00 65.35 O ATOM 412 CB MET A 24 -3.761 19.107 -24.501 1.00 63.31 C ATOM 413 CG MET A 24 -3.849 20.237 -25.513 1.00 41.42 C ATOM 414 SD MET A 24 -5.514 20.913 -25.656 1.00 14.51 S ATOM 415 CE MET A 24 -5.521 21.439 -27.368 1.00 43.41 C ATOM 0 H MET A 24 -3.095 17.316 -22.896 1.00 22.43 H new ATOM 0 HA MET A 24 -2.718 17.684 -25.731 1.00 13.55 H new ATOM 0 HB2 MET A 24 -4.693 18.542 -24.517 1.00 63.31 H new ATOM 0 HB3 MET A 24 -3.663 19.532 -23.502 1.00 63.31 H new ATOM 0 HG2 MET A 24 -3.162 21.032 -25.224 1.00 41.42 H new ATOM 0 HG3 MET A 24 -3.524 19.873 -26.488 1.00 41.42 H new ATOM 0 HE1 MET A 24 -6.488 21.880 -27.609 1.00 43.41 H new ATOM 0 HE2 MET A 24 -4.736 22.179 -27.525 1.00 43.41 H new ATOM 0 HE3 MET A 24 -5.343 20.579 -28.014 1.00 43.41 H new ATOM 425 N LEU A 25 -0.747 19.174 -23.558 1.00 60.22 N ATOM 426 CA LEU A 25 0.508 19.904 -23.418 1.00 50.43 C ATOM 427 C LEU A 25 1.602 19.277 -24.276 1.00 71.03 C ATOM 428 O LEU A 25 2.218 19.949 -25.103 1.00 42.32 O ATOM 429 CB LEU A 25 0.945 19.930 -21.953 1.00 3.13 C ATOM 430 CG LEU A 25 2.384 20.376 -21.689 1.00 51.22 C ATOM 431 CD1 LEU A 25 2.658 21.715 -22.357 1.00 24.31 C ATOM 432 CD2 LEU A 25 2.651 20.460 -20.193 1.00 71.44 C ATOM 0 H LEU A 25 -1.166 18.883 -22.675 1.00 60.22 H new ATOM 0 HA LEU A 25 0.345 20.926 -23.760 1.00 50.43 H new ATOM 0 HB2 LEU A 25 0.274 20.593 -21.406 1.00 3.13 H new ATOM 0 HB3 LEU A 25 0.814 18.931 -21.538 1.00 3.13 H new ATOM 0 HG LEU A 25 3.058 19.634 -22.117 1.00 51.22 H new ATOM 0 HD11 LEU A 25 3.686 22.017 -22.159 1.00 24.31 H new ATOM 0 HD12 LEU A 25 2.508 21.622 -23.433 1.00 24.31 H new ATOM 0 HD13 LEU A 25 1.976 22.466 -21.959 1.00 24.31 H new ATOM 0 HD21 LEU A 25 3.680 20.779 -20.024 1.00 71.44 H new ATOM 0 HD22 LEU A 25 1.969 21.181 -19.742 1.00 71.44 H new ATOM 0 HD23 LEU A 25 2.496 19.481 -19.740 1.00 71.44 H new ATOM 444 N ARG A 26 1.836 17.984 -24.075 1.00 41.32 N ATOM 445 CA ARG A 26 2.855 17.266 -24.831 1.00 72.21 C ATOM 446 C ARG A 26 2.263 16.031 -25.504 1.00 55.13 C ATOM 447 O ARG A 26 2.012 16.030 -26.709 1.00 52.32 O ATOM 448 CB ARG A 26 4.007 16.856 -23.913 1.00 23.54 C ATOM 449 CG ARG A 26 5.170 17.835 -23.919 1.00 73.22 C ATOM 450 CD ARG A 26 5.946 17.769 -25.225 1.00 51.22 C ATOM 451 NE ARG A 26 7.386 17.885 -25.012 1.00 41.54 N ATOM 452 CZ ARG A 26 8.294 17.511 -25.907 1.00 52.42 C ATOM 453 NH1 ARG A 26 7.912 17.000 -27.070 1.00 2.25 N ATOM 454 NH2 ARG A 26 9.586 17.649 -25.640 1.00 63.22 N ATOM 0 H ARG A 26 1.334 17.413 -23.395 1.00 41.32 H new ATOM 0 HA ARG A 26 3.235 17.933 -25.604 1.00 72.21 H new ATOM 0 HB2 ARG A 26 3.631 16.758 -22.895 1.00 23.54 H new ATOM 0 HB3 ARG A 26 4.369 15.873 -24.215 1.00 23.54 H new ATOM 0 HG2 ARG A 26 4.796 18.847 -23.768 1.00 73.22 H new ATOM 0 HG3 ARG A 26 5.838 17.614 -23.086 1.00 73.22 H new ATOM 0 HD2 ARG A 26 5.729 16.827 -25.729 1.00 51.22 H new ATOM 0 HD3 ARG A 26 5.612 18.568 -25.886 1.00 51.22 H new ATOM 0 HE ARG A 26 7.713 18.274 -24.128 1.00 41.54 H new ATOM 0 HH11 ARG A 26 6.919 16.893 -27.279 1.00 2.25 H new ATOM 0 HH12 ARG A 26 8.611 16.714 -27.755 1.00 2.25 H new ATOM 0 HH21 ARG A 26 9.883 18.042 -24.747 1.00 63.22 H new ATOM 0 HH22 ARG A 26 10.282 17.362 -26.328 1.00 63.22 H new ATOM 468 N GLN A 27 2.043 14.983 -24.718 1.00 35.34 N ATOM 469 CA GLN A 27 1.481 13.742 -25.238 1.00 61.15 C ATOM 470 C GLN A 27 1.335 12.703 -24.131 1.00 42.41 C ATOM 471 O GLN A 27 1.501 11.505 -24.363 1.00 42.55 O ATOM 472 CB GLN A 27 2.363 13.189 -26.359 1.00 43.23 C ATOM 473 CG GLN A 27 1.580 12.724 -27.576 1.00 44.04 C ATOM 474 CD GLN A 27 2.447 11.996 -28.585 1.00 23.13 C ATOM 475 OE1 GLN A 27 2.817 10.839 -28.382 1.00 75.23 O ATOM 476 NE2 GLN A 27 2.777 12.671 -29.679 1.00 41.34 N ATOM 0 H GLN A 27 2.245 14.968 -23.718 1.00 35.34 H new ATOM 0 HA GLN A 27 0.491 13.961 -25.638 1.00 61.15 H new ATOM 0 HB2 GLN A 27 3.072 13.958 -26.666 1.00 43.23 H new ATOM 0 HB3 GLN A 27 2.947 12.354 -25.972 1.00 43.23 H new ATOM 0 HG2 GLN A 27 0.773 12.066 -27.254 1.00 44.04 H new ATOM 0 HG3 GLN A 27 1.116 13.586 -28.056 1.00 44.04 H new ATOM 0 HE21 GLN A 27 2.448 13.628 -29.806 1.00 41.34 H new ATOM 0 HE22 GLN A 27 3.359 12.233 -30.392 1.00 41.34 H new ATOM 485 N HIS A 28 1.024 13.170 -22.926 1.00 2.20 N ATOM 486 CA HIS A 28 0.856 12.281 -21.782 1.00 13.21 C ATOM 487 C HIS A 28 -0.115 11.151 -22.110 1.00 52.14 C ATOM 488 O HIS A 28 -1.044 11.327 -22.899 1.00 4.03 O ATOM 489 CB HIS A 28 0.352 13.065 -20.570 1.00 5.43 C ATOM 490 CG HIS A 28 0.295 12.253 -19.313 1.00 11.23 C ATOM 491 ND1 HIS A 28 1.412 11.702 -18.721 1.00 11.22 N ATOM 492 CD2 HIS A 28 -0.754 11.901 -18.533 1.00 53.04 C ATOM 493 CE1 HIS A 28 1.052 11.045 -17.633 1.00 20.11 C ATOM 494 NE2 HIS A 28 -0.257 11.150 -17.496 1.00 55.53 N ATOM 0 H HIS A 28 0.883 14.158 -22.717 1.00 2.20 H new ATOM 0 HA HIS A 28 1.827 11.846 -21.546 1.00 13.21 H new ATOM 0 HB2 HIS A 28 1.002 13.925 -20.408 1.00 5.43 H new ATOM 0 HB3 HIS A 28 -0.643 13.454 -20.787 1.00 5.43 H new ATOM 0 HD2 HIS A 28 -1.789 12.162 -18.696 1.00 53.04 H new ATOM 0 HE1 HIS A 28 1.716 10.512 -16.968 1.00 20.11 H new ATOM 0 HE2 HIS A 28 -0.809 10.740 -16.743 1.00 55.53 H new ATOM 502 N ALA A 29 0.107 9.991 -21.501 1.00 73.01 N ATOM 503 CA ALA A 29 -0.749 8.833 -21.728 1.00 10.01 C ATOM 504 C ALA A 29 -1.824 8.726 -20.652 1.00 33.20 C ATOM 505 O ALA A 29 -1.741 9.377 -19.610 1.00 74.22 O ATOM 506 CB ALA A 29 0.085 7.561 -21.772 1.00 52.11 C ATOM 0 H ALA A 29 0.872 9.828 -20.847 1.00 73.01 H new ATOM 0 HA ALA A 29 -1.246 8.962 -22.690 1.00 10.01 H new ATOM 0 HB1 ALA A 29 -0.567 6.704 -21.942 1.00 52.11 H new ATOM 0 HB2 ALA A 29 0.812 7.630 -22.581 1.00 52.11 H new ATOM 0 HB3 ALA A 29 0.608 7.436 -20.824 1.00 52.11 H new ATOM 512 N PHE A 30 -2.834 7.901 -20.911 1.00 3.11 N ATOM 513 CA PHE A 30 -3.927 7.710 -19.965 1.00 2.12 C ATOM 514 C PHE A 30 -3.427 7.054 -18.681 1.00 4.30 C ATOM 515 O PHE A 30 -3.659 7.560 -17.583 1.00 62.45 O ATOM 516 CB PHE A 30 -5.029 6.854 -20.592 1.00 41.13 C ATOM 517 CG PHE A 30 -6.124 6.489 -19.632 1.00 32.43 C ATOM 518 CD1 PHE A 30 -6.947 7.465 -19.095 1.00 14.22 C ATOM 519 CD2 PHE A 30 -6.330 5.168 -19.265 1.00 51.32 C ATOM 520 CE1 PHE A 30 -7.956 7.132 -18.211 1.00 15.22 C ATOM 521 CE2 PHE A 30 -7.338 4.829 -18.382 1.00 42.31 C ATOM 522 CZ PHE A 30 -8.151 5.812 -17.853 1.00 51.53 C ATOM 0 H PHE A 30 -2.918 7.354 -21.768 1.00 3.11 H new ATOM 0 HA PHE A 30 -4.334 8.690 -19.717 1.00 2.12 H new ATOM 0 HB2 PHE A 30 -5.461 7.393 -21.435 1.00 41.13 H new ATOM 0 HB3 PHE A 30 -4.586 5.941 -20.990 1.00 41.13 H new ATOM 0 HD1 PHE A 30 -6.799 8.499 -19.370 1.00 14.22 H new ATOM 0 HD2 PHE A 30 -5.696 4.395 -19.674 1.00 51.32 H new ATOM 0 HE1 PHE A 30 -8.591 7.903 -17.801 1.00 15.22 H new ATOM 0 HE2 PHE A 30 -7.490 3.796 -18.106 1.00 42.31 H new ATOM 0 HZ PHE A 30 -8.937 5.549 -17.161 1.00 51.53 H new TER 532 PHE A 30