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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -85:sc= 0.135 USER MOD Single : A 9 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00573) 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 X(o=0,f=-0.11) USER MOD Single : A 19 LYS NZ :NH3+ 144:sc= 0.231 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 28 HIS : no HD1:sc= -0.214 K(o=-0.21,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.226 2.416 0.962 1.00 45.33 N ATOM 2 CA GLY A 1 -5.258 2.869 -0.417 1.00 32.41 C ATOM 3 C GLY A 1 -6.284 3.962 -0.644 1.00 64.53 C ATOM 4 O GLY A 1 -7.360 3.709 -1.187 1.00 64.22 O ATOM 0 H1 GLY A 1 -4.509 1.669 1.066 1.00 45.33 H new ATOM 0 H2 GLY A 1 -4.987 3.214 1.584 1.00 45.33 H new ATOM 0 H3 GLY A 1 -6.159 2.039 1.225 1.00 45.33 H new ATOM 0 HA2 GLY A 1 -4.271 3.237 -0.698 1.00 32.41 H new ATOM 0 HA3 GLY A 1 -5.481 2.024 -1.069 1.00 32.41 H new ATOM 8 N ILE A 2 -5.951 5.178 -0.227 1.00 53.52 N ATOM 9 CA ILE A 2 -6.852 6.313 -0.388 1.00 40.11 C ATOM 10 C ILE A 2 -6.670 6.970 -1.752 1.00 51.21 C ATOM 11 O ILE A 2 -5.633 6.811 -2.396 1.00 21.31 O ATOM 12 CB ILE A 2 -6.630 7.369 0.711 1.00 21.53 C ATOM 13 CG1 ILE A 2 -6.439 6.690 2.069 1.00 22.32 C ATOM 14 CG2 ILE A 2 -7.801 8.339 0.758 1.00 23.12 C ATOM 15 CD1 ILE A 2 -4.988 6.530 2.466 1.00 61.21 C ATOM 0 H ILE A 2 -5.065 5.403 0.225 1.00 53.52 H new ATOM 0 HA ILE A 2 -7.867 5.924 -0.307 1.00 40.11 H new ATOM 0 HB ILE A 2 -5.727 7.932 0.477 1.00 21.53 H new ATOM 0 HG12 ILE A 2 -6.954 7.272 2.833 1.00 22.32 H new ATOM 0 HG13 ILE A 2 -6.911 5.708 2.045 1.00 22.32 H new ATOM 0 HG21 ILE A 2 -7.629 9.079 1.540 1.00 23.12 H new ATOM 0 HG22 ILE A 2 -7.895 8.842 -0.204 1.00 23.12 H new ATOM 0 HG23 ILE A 2 -8.719 7.791 0.972 1.00 23.12 H new ATOM 0 HD11 ILE A 2 -4.929 6.042 3.439 1.00 61.21 H new ATOM 0 HD12 ILE A 2 -4.472 5.922 1.723 1.00 61.21 H new ATOM 0 HD13 ILE A 2 -4.516 7.511 2.523 1.00 61.21 H new ATOM 27 N ARG A 3 -7.685 7.711 -2.186 1.00 23.11 N ATOM 28 CA ARG A 3 -7.637 8.393 -3.473 1.00 43.34 C ATOM 29 C ARG A 3 -7.703 9.907 -3.289 1.00 61.44 C ATOM 30 O ARG A 3 -6.806 10.635 -3.716 1.00 21.42 O ATOM 31 CB ARG A 3 -8.789 7.926 -4.365 1.00 45.43 C ATOM 32 CG ARG A 3 -8.430 6.748 -5.255 1.00 73.53 C ATOM 33 CD ARG A 3 -8.464 7.130 -6.727 1.00 32.22 C ATOM 34 NE ARG A 3 -7.417 6.457 -7.491 1.00 53.33 N ATOM 35 CZ ARG A 3 -7.381 6.428 -8.819 1.00 25.22 C ATOM 36 NH1 ARG A 3 -8.327 7.030 -9.525 1.00 52.11 N ATOM 37 NH2 ARG A 3 -6.395 5.795 -9.443 1.00 1.24 N ATOM 0 H ARG A 3 -8.550 7.854 -1.665 1.00 23.11 H new ATOM 0 HA ARG A 3 -6.691 8.144 -3.953 1.00 43.34 H new ATOM 0 HB2 ARG A 3 -9.636 7.651 -3.736 1.00 45.43 H new ATOM 0 HB3 ARG A 3 -9.113 8.758 -4.990 1.00 45.43 H new ATOM 0 HG2 ARG A 3 -7.436 6.384 -4.995 1.00 73.53 H new ATOM 0 HG3 ARG A 3 -9.126 5.929 -5.075 1.00 73.53 H new ATOM 0 HD2 ARG A 3 -9.438 6.876 -7.145 1.00 32.22 H new ATOM 0 HD3 ARG A 3 -8.347 8.209 -6.824 1.00 32.22 H new ATOM 0 HE ARG A 3 -6.673 5.984 -6.978 1.00 53.33 H new ATOM 0 HH11 ARG A 3 -9.086 7.518 -9.049 1.00 52.11 H new ATOM 0 HH12 ARG A 3 -8.296 7.006 -10.544 1.00 52.11 H new ATOM 0 HH21 ARG A 3 -5.665 5.331 -8.903 1.00 1.24 H new ATOM 0 HH22 ARG A 3 -6.368 5.773 -10.462 1.00 1.24 H new ATOM 51 N CYS A 4 -8.771 10.374 -2.652 1.00 74.23 N ATOM 52 CA CYS A 4 -8.956 11.800 -2.412 1.00 74.22 C ATOM 53 C CYS A 4 -8.609 12.158 -0.970 1.00 43.22 C ATOM 54 O CYS A 4 -8.571 11.305 -0.084 1.00 32.42 O ATOM 55 CB CYS A 4 -10.400 12.206 -2.717 1.00 4.55 C ATOM 56 SG CYS A 4 -10.681 12.710 -4.444 1.00 55.43 S ATOM 0 H CYS A 4 -9.522 9.785 -2.292 1.00 74.23 H new ATOM 0 HA CYS A 4 -8.284 12.345 -3.075 1.00 74.22 H new ATOM 0 HB2 CYS A 4 -11.059 11.370 -2.482 1.00 4.55 H new ATOM 0 HB3 CYS A 4 -10.682 13.028 -2.059 1.00 4.55 H new ATOM 61 N PRO A 5 -8.348 13.452 -0.729 1.00 32.45 N ATOM 62 CA PRO A 5 -8.000 13.953 0.604 1.00 3.31 C ATOM 63 C PRO A 5 -9.181 13.910 1.567 1.00 53.10 C ATOM 64 O PRO A 5 -9.816 14.931 1.833 1.00 33.35 O ATOM 65 CB PRO A 5 -7.579 15.401 0.339 1.00 25.11 C ATOM 66 CG PRO A 5 -8.290 15.779 -0.914 1.00 12.22 C ATOM 67 CD PRO A 5 -8.374 14.524 -1.737 1.00 73.14 C ATOM 0 HA PRO A 5 -7.226 13.349 1.077 1.00 3.31 H new ATOM 0 HB2 PRO A 5 -7.861 16.053 1.166 1.00 25.11 H new ATOM 0 HB3 PRO A 5 -6.499 15.484 0.221 1.00 25.11 H new ATOM 0 HG2 PRO A 5 -9.284 16.170 -0.696 1.00 12.22 H new ATOM 0 HG3 PRO A 5 -7.750 16.561 -1.448 1.00 12.22 H new ATOM 0 HD2 PRO A 5 -9.287 14.494 -2.332 1.00 73.14 H new ATOM 0 HD3 PRO A 5 -7.538 14.443 -2.432 1.00 73.14 H new ATOM 75 N LYS A 6 -9.472 12.722 2.087 1.00 5.41 N ATOM 76 CA LYS A 6 -10.576 12.545 3.022 1.00 0.45 C ATOM 77 C LYS A 6 -11.866 13.133 2.459 1.00 62.12 C ATOM 78 O LYS A 6 -12.389 14.119 2.978 1.00 22.10 O ATOM 79 CB LYS A 6 -10.246 13.205 4.364 1.00 72.44 C ATOM 80 CG LYS A 6 -9.091 12.545 5.098 1.00 53.43 C ATOM 81 CD LYS A 6 -8.521 13.456 6.172 1.00 10.11 C ATOM 82 CE LYS A 6 -7.591 12.700 7.108 1.00 64.53 C ATOM 83 NZ LYS A 6 -6.298 13.414 7.302 1.00 72.55 N ATOM 0 H LYS A 6 -8.958 11.867 1.876 1.00 5.41 H new ATOM 0 HA LYS A 6 -10.721 11.476 3.175 1.00 0.45 H new ATOM 0 HB2 LYS A 6 -10.005 14.254 4.194 1.00 72.44 H new ATOM 0 HB3 LYS A 6 -11.131 13.180 4.999 1.00 72.44 H new ATOM 0 HG2 LYS A 6 -9.431 11.614 5.552 1.00 53.43 H new ATOM 0 HG3 LYS A 6 -8.307 12.285 4.386 1.00 53.43 H new ATOM 0 HD2 LYS A 6 -7.979 14.277 5.704 1.00 10.11 H new ATOM 0 HD3 LYS A 6 -9.336 13.898 6.746 1.00 10.11 H new ATOM 0 HE2 LYS A 6 -8.079 12.564 8.073 1.00 64.53 H new ATOM 0 HE3 LYS A 6 -7.400 11.706 6.705 1.00 64.53 H new ATOM 0 HZ1 LYS A 6 -5.692 12.866 7.946 1.00 72.55 H new ATOM 0 HZ2 LYS A 6 -5.820 13.521 6.385 1.00 72.55 H new ATOM 0 HZ3 LYS A 6 -6.478 14.353 7.711 1.00 72.55 H new ATOM 97 N SER A 7 -12.374 12.520 1.394 1.00 13.25 N ATOM 98 CA SER A 7 -13.602 12.984 0.759 1.00 11.42 C ATOM 99 C SER A 7 -13.955 12.113 -0.443 1.00 3.42 C ATOM 100 O SER A 7 -13.200 12.041 -1.413 1.00 34.22 O ATOM 101 CB SER A 7 -13.455 14.443 0.321 1.00 63.31 C ATOM 102 OG SER A 7 -12.166 14.686 -0.215 1.00 42.34 O ATOM 0 H SER A 7 -11.954 11.701 0.953 1.00 13.25 H new ATOM 0 HA SER A 7 -14.409 12.911 1.488 1.00 11.42 H new ATOM 0 HB2 SER A 7 -14.213 14.680 -0.425 1.00 63.31 H new ATOM 0 HB3 SER A 7 -13.628 15.101 1.172 1.00 63.31 H new ATOM 0 HG SER A 7 -11.542 14.887 0.513 1.00 42.34 H new ATOM 108 N TRP A 8 -15.105 11.455 -0.370 1.00 75.33 N ATOM 109 CA TRP A 8 -15.559 10.588 -1.452 1.00 72.11 C ATOM 110 C TRP A 8 -16.245 11.397 -2.547 1.00 11.40 C ATOM 111 O TRP A 8 -17.442 11.244 -2.789 1.00 74.11 O ATOM 112 CB TRP A 8 -16.516 9.523 -0.913 1.00 23.01 C ATOM 113 CG TRP A 8 -15.814 8.364 -0.271 1.00 41.52 C ATOM 114 CD1 TRP A 8 -14.631 8.398 0.411 1.00 53.41 C ATOM 115 CD2 TRP A 8 -16.251 7.001 -0.254 1.00 4.14 C ATOM 116 NE1 TRP A 8 -14.306 7.138 0.851 1.00 14.04 N ATOM 117 CE2 TRP A 8 -15.284 6.263 0.457 1.00 10.25 C ATOM 118 CE3 TRP A 8 -17.365 6.332 -0.767 1.00 43.14 C ATOM 119 CZ2 TRP A 8 -15.400 4.891 0.665 1.00 45.31 C ATOM 120 CZ3 TRP A 8 -17.478 4.970 -0.561 1.00 3.40 C ATOM 121 CH2 TRP A 8 -16.500 4.262 0.151 1.00 74.14 C ATOM 0 H TRP A 8 -15.741 11.504 0.426 1.00 75.33 H new ATOM 0 HA TRP A 8 -14.685 10.098 -1.881 1.00 72.11 H new ATOM 0 HB2 TRP A 8 -17.186 9.981 -0.185 1.00 23.01 H new ATOM 0 HB3 TRP A 8 -17.137 9.155 -1.730 1.00 23.01 H new ATOM 0 HD1 TRP A 8 -14.038 9.285 0.579 1.00 53.41 H new ATOM 0 HE1 TRP A 8 -13.472 6.893 1.385 1.00 14.04 H new ATOM 0 HE3 TRP A 8 -18.125 6.870 -1.315 1.00 43.14 H new ATOM 0 HZ2 TRP A 8 -14.648 4.343 1.213 1.00 45.31 H new ATOM 0 HZ3 TRP A 8 -18.334 4.443 -0.955 1.00 3.40 H new ATOM 0 HH2 TRP A 8 -16.618 3.198 0.297 1.00 74.14 H new ATOM 132 N LYS A 9 -15.479 12.260 -3.207 1.00 34.11 N ATOM 133 CA LYS A 9 -16.013 13.093 -4.278 1.00 3.21 C ATOM 134 C LYS A 9 -15.179 12.947 -5.547 1.00 54.12 C ATOM 135 O LYS A 9 -15.599 12.298 -6.506 1.00 24.01 O ATOM 136 CB LYS A 9 -16.045 14.560 -3.843 1.00 12.04 C ATOM 137 CG LYS A 9 -17.076 14.852 -2.766 1.00 2.23 C ATOM 138 CD LYS A 9 -16.941 16.269 -2.235 1.00 10.43 C ATOM 139 CE LYS A 9 -18.195 16.708 -1.493 1.00 45.54 C ATOM 140 NZ LYS A 9 -19.287 17.092 -2.430 1.00 0.11 N ATOM 0 H LYS A 9 -14.486 12.400 -3.019 1.00 34.11 H new ATOM 0 HA LYS A 9 -17.029 12.761 -4.491 1.00 3.21 H new ATOM 0 HB2 LYS A 9 -15.058 14.843 -3.476 1.00 12.04 H new ATOM 0 HB3 LYS A 9 -16.253 15.184 -4.712 1.00 12.04 H new ATOM 0 HG2 LYS A 9 -18.078 14.708 -3.171 1.00 2.23 H new ATOM 0 HG3 LYS A 9 -16.959 14.143 -1.947 1.00 2.23 H new ATOM 0 HD2 LYS A 9 -16.082 16.328 -1.567 1.00 10.43 H new ATOM 0 HD3 LYS A 9 -16.749 16.952 -3.062 1.00 10.43 H new ATOM 0 HE2 LYS A 9 -18.538 15.899 -0.848 1.00 45.54 H new ATOM 0 HE3 LYS A 9 -17.958 17.553 -0.846 1.00 45.54 H new ATOM 0 HZ1 LYS A 9 -20.100 17.449 -1.888 1.00 0.11 H new ATOM 0 HZ2 LYS A 9 -18.947 17.835 -3.074 1.00 0.11 H new ATOM 0 HZ3 LYS A 9 -19.578 16.261 -2.983 1.00 0.11 H new ATOM 154 N CYS A 10 -13.997 13.553 -5.546 1.00 40.33 N ATOM 155 CA CYS A 10 -13.104 13.490 -6.697 1.00 2.12 C ATOM 156 C CYS A 10 -13.832 13.898 -7.974 1.00 54.20 C ATOM 157 O CYS A 10 -14.264 13.049 -8.755 1.00 4.43 O ATOM 158 CB CYS A 10 -12.535 12.078 -6.850 1.00 43.22 C ATOM 159 SG CYS A 10 -11.886 11.366 -5.304 1.00 11.00 S ATOM 0 H CYS A 10 -13.635 14.094 -4.761 1.00 40.33 H new ATOM 0 HA CYS A 10 -12.285 14.189 -6.528 1.00 2.12 H new ATOM 0 HB2 CYS A 10 -13.315 11.424 -7.239 1.00 43.22 H new ATOM 0 HB3 CYS A 10 -11.736 12.098 -7.592 1.00 43.22 H new ATOM 164 N LYS A 11 -13.966 15.204 -8.181 1.00 30.12 N ATOM 165 CA LYS A 11 -14.640 15.727 -9.363 1.00 74.21 C ATOM 166 C LYS A 11 -14.070 15.105 -10.634 1.00 51.51 C ATOM 167 O LYS A 11 -12.949 15.412 -11.037 1.00 4.41 O ATOM 168 CB LYS A 11 -14.504 17.250 -9.422 1.00 21.14 C ATOM 169 CG LYS A 11 -15.348 17.895 -10.507 1.00 61.02 C ATOM 170 CD LYS A 11 -16.553 18.614 -9.924 1.00 5.05 C ATOM 171 CE LYS A 11 -17.353 19.327 -11.003 1.00 3.23 C ATOM 172 NZ LYS A 11 -18.398 20.215 -10.423 1.00 3.54 N ATOM 0 H LYS A 11 -13.616 15.920 -7.544 1.00 30.12 H new ATOM 0 HA LYS A 11 -15.696 15.466 -9.294 1.00 74.21 H new ATOM 0 HB2 LYS A 11 -14.787 17.669 -8.456 1.00 21.14 H new ATOM 0 HB3 LYS A 11 -13.458 17.507 -9.587 1.00 21.14 H new ATOM 0 HG2 LYS A 11 -14.739 18.602 -11.071 1.00 61.02 H new ATOM 0 HG3 LYS A 11 -15.683 17.132 -11.210 1.00 61.02 H new ATOM 0 HD2 LYS A 11 -17.192 17.896 -9.410 1.00 5.05 H new ATOM 0 HD3 LYS A 11 -16.221 19.337 -9.178 1.00 5.05 H new ATOM 0 HE2 LYS A 11 -16.679 19.917 -11.625 1.00 3.23 H new ATOM 0 HE3 LYS A 11 -17.823 18.590 -11.654 1.00 3.23 H new ATOM 0 HZ1 LYS A 11 -18.921 20.683 -11.191 1.00 3.54 H new ATOM 0 HZ2 LYS A 11 -19.056 19.649 -9.850 1.00 3.54 H new ATOM 0 HZ3 LYS A 11 -17.948 20.935 -9.822 1.00 3.54 H new ATOM 186 N ALA A 12 -14.850 14.232 -11.262 1.00 35.11 N ATOM 187 CA ALA A 12 -14.424 13.571 -12.489 1.00 31.30 C ATOM 188 C ALA A 12 -13.938 14.585 -13.519 1.00 13.12 C ATOM 189 O ALA A 12 -12.940 14.360 -14.203 1.00 40.24 O ATOM 190 CB ALA A 12 -15.561 12.737 -13.062 1.00 2.22 C ATOM 0 H ALA A 12 -15.781 13.966 -10.941 1.00 35.11 H new ATOM 0 HA ALA A 12 -13.591 12.911 -12.246 1.00 31.30 H new ATOM 0 HB1 ALA A 12 -15.228 12.249 -13.978 1.00 2.22 H new ATOM 0 HB2 ALA A 12 -15.859 11.981 -12.336 1.00 2.22 H new ATOM 0 HB3 ALA A 12 -16.411 13.383 -13.283 1.00 2.22 H new ATOM 196 N PHE A 13 -14.651 15.702 -13.624 1.00 62.23 N ATOM 197 CA PHE A 13 -14.293 16.750 -14.572 1.00 40.44 C ATOM 198 C PHE A 13 -12.877 17.256 -14.315 1.00 4.33 C ATOM 199 O PHE A 13 -11.986 17.095 -15.149 1.00 25.42 O ATOM 200 CB PHE A 13 -15.286 17.911 -14.481 1.00 22.14 C ATOM 201 CG PHE A 13 -15.280 18.802 -15.690 1.00 2.13 C ATOM 202 CD1 PHE A 13 -15.602 18.298 -16.940 1.00 12.25 C ATOM 203 CD2 PHE A 13 -14.952 20.144 -15.576 1.00 72.54 C ATOM 204 CE1 PHE A 13 -15.597 19.116 -18.054 1.00 25.03 C ATOM 205 CE2 PHE A 13 -14.945 20.966 -16.687 1.00 53.30 C ATOM 206 CZ PHE A 13 -15.269 20.452 -17.927 1.00 61.12 C ATOM 0 H PHE A 13 -15.479 15.904 -13.064 1.00 62.23 H new ATOM 0 HA PHE A 13 -14.332 16.326 -15.575 1.00 40.44 H new ATOM 0 HB2 PHE A 13 -16.290 17.510 -14.340 1.00 22.14 H new ATOM 0 HB3 PHE A 13 -15.055 18.508 -13.599 1.00 22.14 H new ATOM 0 HD1 PHE A 13 -15.860 17.254 -17.045 1.00 12.25 H new ATOM 0 HD2 PHE A 13 -14.699 20.552 -14.608 1.00 72.54 H new ATOM 0 HE1 PHE A 13 -15.849 18.711 -19.023 1.00 25.03 H new ATOM 0 HE2 PHE A 13 -14.686 22.010 -16.585 1.00 53.30 H new ATOM 0 HZ PHE A 13 -15.266 21.093 -18.796 1.00 61.12 H new ATOM 216 N LYS A 14 -12.676 17.871 -13.154 1.00 34.43 N ATOM 217 CA LYS A 14 -11.370 18.401 -12.783 1.00 64.33 C ATOM 218 C LYS A 14 -10.297 17.320 -12.878 1.00 34.12 C ATOM 219 O LYS A 14 -9.208 17.559 -13.397 1.00 63.34 O ATOM 220 CB LYS A 14 -11.411 18.970 -11.363 1.00 51.14 C ATOM 221 CG LYS A 14 -10.122 19.655 -10.945 1.00 3.21 C ATOM 222 CD LYS A 14 -10.384 20.786 -9.964 1.00 22.40 C ATOM 223 CE LYS A 14 -9.159 21.078 -9.111 1.00 10.51 C ATOM 224 NZ LYS A 14 -9.426 22.142 -8.103 1.00 74.22 N ATOM 0 H LYS A 14 -13.403 18.015 -12.453 1.00 34.43 H new ATOM 0 HA LYS A 14 -11.119 19.200 -13.481 1.00 64.33 H new ATOM 0 HB2 LYS A 14 -12.232 19.683 -11.290 1.00 51.14 H new ATOM 0 HB3 LYS A 14 -11.627 18.163 -10.663 1.00 51.14 H new ATOM 0 HG2 LYS A 14 -9.452 18.925 -10.490 1.00 3.21 H new ATOM 0 HG3 LYS A 14 -9.615 20.047 -11.827 1.00 3.21 H new ATOM 0 HD2 LYS A 14 -10.671 21.684 -10.511 1.00 22.40 H new ATOM 0 HD3 LYS A 14 -11.223 20.523 -9.320 1.00 22.40 H new ATOM 0 HE2 LYS A 14 -8.845 20.167 -8.602 1.00 10.51 H new ATOM 0 HE3 LYS A 14 -8.334 21.385 -9.754 1.00 10.51 H new ATOM 0 HZ1 LYS A 14 -8.567 22.312 -7.542 1.00 74.22 H new ATOM 0 HZ2 LYS A 14 -9.701 23.019 -8.589 1.00 74.22 H new ATOM 0 HZ3 LYS A 14 -10.196 21.839 -7.474 1.00 74.22 H new ATOM 238 N GLN A 15 -10.615 16.132 -12.374 1.00 30.15 N ATOM 239 CA GLN A 15 -9.678 15.015 -12.403 1.00 31.05 C ATOM 240 C GLN A 15 -9.196 14.746 -13.824 1.00 64.11 C ATOM 241 O GLN A 15 -8.024 14.437 -14.044 1.00 75.14 O ATOM 242 CB GLN A 15 -10.332 13.758 -11.827 1.00 35.12 C ATOM 243 CG GLN A 15 -10.586 13.835 -10.330 1.00 24.21 C ATOM 244 CD GLN A 15 -9.717 12.875 -9.541 1.00 71.20 C ATOM 245 OE1 GLN A 15 -9.704 11.672 -9.805 1.00 4.04 O ATOM 246 NE2 GLN A 15 -8.985 13.402 -8.566 1.00 54.25 N ATOM 0 H GLN A 15 -11.513 15.918 -11.941 1.00 30.15 H new ATOM 0 HA GLN A 15 -8.816 15.281 -11.791 1.00 31.05 H new ATOM 0 HB2 GLN A 15 -11.278 13.584 -12.339 1.00 35.12 H new ATOM 0 HB3 GLN A 15 -9.694 12.899 -12.035 1.00 35.12 H new ATOM 0 HG2 GLN A 15 -10.402 14.853 -9.986 1.00 24.21 H new ATOM 0 HG3 GLN A 15 -11.635 13.616 -10.132 1.00 24.21 H new ATOM 0 HE21 GLN A 15 -9.027 14.404 -8.382 1.00 54.25 H new ATOM 0 HE22 GLN A 15 -8.381 12.804 -8.001 1.00 54.25 H new ATOM 255 N ARG A 16 -10.106 14.865 -14.785 1.00 42.11 N ATOM 256 CA ARG A 16 -9.773 14.633 -16.185 1.00 52.15 C ATOM 257 C ARG A 16 -9.019 15.824 -16.770 1.00 23.05 C ATOM 258 O ARG A 16 -8.019 15.657 -17.468 1.00 70.13 O ATOM 259 CB ARG A 16 -11.043 14.373 -16.997 1.00 75.31 C ATOM 260 CG ARG A 16 -11.307 12.899 -17.259 1.00 74.10 C ATOM 261 CD ARG A 16 -12.087 12.262 -16.120 1.00 34.42 C ATOM 262 NE ARG A 16 -12.371 10.851 -16.372 1.00 5.30 N ATOM 263 CZ ARG A 16 -13.314 10.429 -17.206 1.00 33.11 C ATOM 264 NH1 ARG A 16 -14.061 11.304 -17.865 1.00 35.23 N ATOM 265 NH2 ARG A 16 -13.512 9.129 -17.382 1.00 61.35 N ATOM 0 H ARG A 16 -11.079 15.121 -14.620 1.00 42.11 H new ATOM 0 HA ARG A 16 -9.129 13.755 -16.238 1.00 52.15 H new ATOM 0 HB2 ARG A 16 -11.896 14.798 -16.468 1.00 75.31 H new ATOM 0 HB3 ARG A 16 -10.968 14.895 -17.951 1.00 75.31 H new ATOM 0 HG2 ARG A 16 -11.864 12.788 -18.190 1.00 74.10 H new ATOM 0 HG3 ARG A 16 -10.360 12.376 -17.390 1.00 74.10 H new ATOM 0 HD2 ARG A 16 -11.520 12.358 -15.194 1.00 34.42 H new ATOM 0 HD3 ARG A 16 -13.024 12.800 -15.977 1.00 34.42 H new ATOM 0 HE ARG A 16 -11.814 10.152 -15.880 1.00 5.30 H new ATOM 0 HH11 ARG A 16 -13.912 12.304 -17.732 1.00 35.23 H new ATOM 0 HH12 ARG A 16 -14.785 10.977 -18.505 1.00 35.23 H new ATOM 0 HH21 ARG A 16 -12.940 8.453 -16.876 1.00 61.35 H new ATOM 0 HH22 ARG A 16 -14.237 8.806 -18.023 1.00 61.35 H new ATOM 279 N VAL A 17 -9.505 17.026 -16.479 1.00 10.53 N ATOM 280 CA VAL A 17 -8.877 18.245 -16.974 1.00 41.42 C ATOM 281 C VAL A 17 -7.386 18.263 -16.657 1.00 1.42 C ATOM 282 O VAL A 17 -6.568 18.658 -17.488 1.00 45.44 O ATOM 283 CB VAL A 17 -9.534 19.501 -16.371 1.00 33.23 C ATOM 284 CG1 VAL A 17 -8.955 20.760 -16.996 1.00 44.31 C ATOM 285 CG2 VAL A 17 -11.044 19.451 -16.553 1.00 43.22 C ATOM 0 H VAL A 17 -10.332 17.182 -15.903 1.00 10.53 H new ATOM 0 HA VAL A 17 -9.016 18.255 -18.055 1.00 41.42 H new ATOM 0 HB VAL A 17 -9.320 19.524 -15.303 1.00 33.23 H new ATOM 0 HG11 VAL A 17 -9.432 21.636 -16.557 1.00 44.31 H new ATOM 0 HG12 VAL A 17 -7.882 20.799 -16.809 1.00 44.31 H new ATOM 0 HG13 VAL A 17 -9.136 20.749 -18.071 1.00 44.31 H new ATOM 0 HG21 VAL A 17 -11.492 20.346 -16.121 1.00 43.22 H new ATOM 0 HG22 VAL A 17 -11.281 19.403 -17.616 1.00 43.22 H new ATOM 0 HG23 VAL A 17 -11.442 18.568 -16.052 1.00 43.22 H new ATOM 295 N LEU A 18 -7.039 17.833 -15.449 1.00 3.11 N ATOM 296 CA LEU A 18 -5.645 17.799 -15.020 1.00 64.34 C ATOM 297 C LEU A 18 -4.780 17.064 -16.039 1.00 63.24 C ATOM 298 O LEU A 18 -3.691 17.520 -16.390 1.00 72.22 O ATOM 299 CB LEU A 18 -5.527 17.123 -13.653 1.00 53.11 C ATOM 300 CG LEU A 18 -4.259 17.434 -12.857 1.00 54.41 C ATOM 301 CD1 LEU A 18 -3.039 16.838 -13.542 1.00 35.13 C ATOM 302 CD2 LEU A 18 -4.094 18.937 -12.683 1.00 53.25 C ATOM 0 H LEU A 18 -7.704 17.503 -14.749 1.00 3.11 H new ATOM 0 HA LEU A 18 -5.290 18.827 -14.942 1.00 64.34 H new ATOM 0 HB2 LEU A 18 -6.389 17.412 -13.052 1.00 53.11 H new ATOM 0 HB3 LEU A 18 -5.586 16.044 -13.797 1.00 53.11 H new ATOM 0 HG LEU A 18 -4.353 16.982 -11.870 1.00 54.41 H new ATOM 0 HD11 LEU A 18 -2.146 17.070 -12.961 1.00 35.13 H new ATOM 0 HD12 LEU A 18 -3.154 15.757 -13.614 1.00 35.13 H new ATOM 0 HD13 LEU A 18 -2.941 17.260 -14.542 1.00 35.13 H new ATOM 0 HD21 LEU A 18 -3.187 19.140 -12.114 1.00 53.25 H new ATOM 0 HD22 LEU A 18 -4.022 19.411 -13.662 1.00 53.25 H new ATOM 0 HD23 LEU A 18 -4.955 19.338 -12.148 1.00 53.25 H new ATOM 314 N LYS A 19 -5.272 15.924 -16.513 1.00 40.23 N ATOM 315 CA LYS A 19 -4.547 15.127 -17.495 1.00 61.41 C ATOM 316 C LYS A 19 -4.730 15.694 -18.899 1.00 44.11 C ATOM 317 O LYS A 19 -3.813 15.651 -19.720 1.00 74.22 O ATOM 318 CB LYS A 19 -5.025 13.673 -17.455 1.00 5.21 C ATOM 319 CG LYS A 19 -4.392 12.856 -16.342 1.00 64.43 C ATOM 320 CD LYS A 19 -5.202 12.938 -15.060 1.00 20.14 C ATOM 321 CE LYS A 19 -5.603 11.557 -14.564 1.00 72.02 C ATOM 322 NZ LYS A 19 -6.657 11.629 -13.514 1.00 63.11 N ATOM 0 H LYS A 19 -6.171 15.531 -16.232 1.00 40.23 H new ATOM 0 HA LYS A 19 -3.487 15.163 -17.243 1.00 61.41 H new ATOM 0 HB2 LYS A 19 -6.108 13.658 -17.334 1.00 5.21 H new ATOM 0 HB3 LYS A 19 -4.805 13.200 -18.412 1.00 5.21 H new ATOM 0 HG2 LYS A 19 -4.309 11.815 -16.655 1.00 64.43 H new ATOM 0 HG3 LYS A 19 -3.379 13.214 -16.157 1.00 64.43 H new ATOM 0 HD2 LYS A 19 -4.619 13.446 -14.292 1.00 20.14 H new ATOM 0 HD3 LYS A 19 -6.096 13.538 -15.231 1.00 20.14 H new ATOM 0 HE2 LYS A 19 -5.965 10.961 -15.402 1.00 72.02 H new ATOM 0 HE3 LYS A 19 -4.727 11.046 -14.165 1.00 72.02 H new ATOM 0 HZ1 LYS A 19 -7.310 10.827 -13.622 1.00 63.11 H new ATOM 0 HZ2 LYS A 19 -6.214 11.591 -12.574 1.00 63.11 H new ATOM 0 HZ3 LYS A 19 -7.184 12.520 -13.612 1.00 63.11 H new ATOM 336 N ARG A 20 -5.917 16.227 -19.167 1.00 73.11 N ATOM 337 CA ARG A 20 -6.219 16.803 -20.472 1.00 11.32 C ATOM 338 C ARG A 20 -5.169 17.838 -20.865 1.00 40.12 C ATOM 339 O ARG A 20 -4.698 17.859 -22.003 1.00 62.31 O ATOM 340 CB ARG A 20 -7.606 17.448 -20.460 1.00 14.14 C ATOM 341 CG ARG A 20 -8.745 16.444 -20.527 1.00 33.14 C ATOM 342 CD ARG A 20 -10.012 17.075 -21.083 1.00 32.31 C ATOM 343 NE ARG A 20 -11.202 16.292 -20.757 1.00 43.53 N ATOM 344 CZ ARG A 20 -12.436 16.666 -21.074 1.00 54.03 C ATOM 345 NH1 ARG A 20 -12.643 17.804 -21.722 1.00 45.32 N ATOM 346 NH2 ARG A 20 -13.468 15.900 -20.744 1.00 32.04 N ATOM 0 H ARG A 20 -6.686 16.272 -18.498 1.00 73.11 H new ATOM 0 HA ARG A 20 -6.206 15.999 -21.208 1.00 11.32 H new ATOM 0 HB2 ARG A 20 -7.712 18.045 -19.554 1.00 14.14 H new ATOM 0 HB3 ARG A 20 -7.686 18.133 -21.304 1.00 14.14 H new ATOM 0 HG2 ARG A 20 -8.452 15.601 -21.153 1.00 33.14 H new ATOM 0 HG3 ARG A 20 -8.941 16.048 -19.531 1.00 33.14 H new ATOM 0 HD2 ARG A 20 -10.121 18.083 -20.683 1.00 32.31 H new ATOM 0 HD3 ARG A 20 -9.925 17.169 -22.165 1.00 32.31 H new ATOM 0 HE ARG A 20 -11.078 15.411 -20.259 1.00 43.53 H new ATOM 0 HH11 ARG A 20 -11.853 18.396 -21.979 1.00 45.32 H new ATOM 0 HH12 ARG A 20 -13.592 18.088 -21.964 1.00 45.32 H new ATOM 0 HH21 ARG A 20 -13.314 15.023 -20.246 1.00 32.04 H new ATOM 0 HH22 ARG A 20 -14.416 16.188 -20.988 1.00 32.04 H new ATOM 360 N LEU A 21 -4.807 18.696 -19.917 1.00 70.44 N ATOM 361 CA LEU A 21 -3.813 19.734 -20.164 1.00 43.24 C ATOM 362 C LEU A 21 -2.520 19.133 -20.707 1.00 73.40 C ATOM 363 O LEU A 21 -1.829 19.749 -21.518 1.00 45.34 O ATOM 364 CB LEU A 21 -3.527 20.510 -18.878 1.00 5.24 C ATOM 365 CG LEU A 21 -2.376 21.515 -18.942 1.00 24.25 C ATOM 366 CD1 LEU A 21 -2.717 22.768 -18.151 1.00 4.32 C ATOM 367 CD2 LEU A 21 -1.090 20.887 -18.422 1.00 14.33 C ATOM 0 H LEU A 21 -5.187 18.693 -18.971 1.00 70.44 H new ATOM 0 HA LEU A 21 -4.216 20.417 -20.912 1.00 43.24 H new ATOM 0 HB2 LEU A 21 -4.433 21.043 -18.590 1.00 5.24 H new ATOM 0 HB3 LEU A 21 -3.313 19.793 -18.085 1.00 5.24 H new ATOM 0 HG LEU A 21 -2.223 21.798 -19.984 1.00 24.25 H new ATOM 0 HD11 LEU A 21 -1.886 23.472 -18.208 1.00 4.32 H new ATOM 0 HD12 LEU A 21 -3.612 23.229 -18.568 1.00 4.32 H new ATOM 0 HD13 LEU A 21 -2.897 22.503 -17.109 1.00 4.32 H new ATOM 0 HD21 LEU A 21 -0.282 21.616 -18.475 1.00 14.33 H new ATOM 0 HD22 LEU A 21 -1.230 20.575 -17.387 1.00 14.33 H new ATOM 0 HD23 LEU A 21 -0.836 20.020 -19.031 1.00 14.33 H new ATOM 379 N LEU A 22 -2.201 17.925 -20.256 1.00 32.41 N ATOM 380 CA LEU A 22 -0.993 17.238 -20.698 1.00 25.52 C ATOM 381 C LEU A 22 -1.179 16.651 -22.093 1.00 71.24 C ATOM 382 O LEU A 22 -0.420 16.957 -23.013 1.00 34.14 O ATOM 383 CB LEU A 22 -0.623 16.129 -19.711 1.00 61.41 C ATOM 384 CG LEU A 22 0.114 16.573 -18.447 1.00 61.02 C ATOM 385 CD1 LEU A 22 -0.506 15.933 -17.215 1.00 12.32 C ATOM 386 CD2 LEU A 22 1.593 16.227 -18.543 1.00 11.13 C ATOM 0 H LEU A 22 -2.762 17.401 -19.584 1.00 32.41 H new ATOM 0 HA LEU A 22 -0.184 17.967 -20.736 1.00 25.52 H new ATOM 0 HB2 LEU A 22 -1.537 15.616 -19.413 1.00 61.41 H new ATOM 0 HB3 LEU A 22 -0.003 15.399 -20.231 1.00 61.41 H new ATOM 0 HG LEU A 22 0.019 17.655 -18.355 1.00 61.02 H new ATOM 0 HD11 LEU A 22 0.032 16.261 -16.325 1.00 12.32 H new ATOM 0 HD12 LEU A 22 -1.552 16.231 -17.137 1.00 12.32 H new ATOM 0 HD13 LEU A 22 -0.443 14.848 -17.298 1.00 12.32 H new ATOM 0 HD21 LEU A 22 2.102 16.550 -17.635 1.00 11.13 H new ATOM 0 HD22 LEU A 22 1.708 15.149 -18.659 1.00 11.13 H new ATOM 0 HD23 LEU A 22 2.030 16.733 -19.404 1.00 11.13 H new ATOM 398 N ALA A 23 -2.195 15.808 -22.244 1.00 72.41 N ATOM 399 CA ALA A 23 -2.484 15.181 -23.528 1.00 52.43 C ATOM 400 C ALA A 23 -2.538 16.218 -24.645 1.00 44.50 C ATOM 401 O ALA A 23 -2.058 15.977 -25.752 1.00 70.13 O ATOM 402 CB ALA A 23 -3.795 14.412 -23.457 1.00 63.31 C ATOM 0 H ALA A 23 -2.832 15.543 -21.493 1.00 72.41 H new ATOM 0 HA ALA A 23 -1.677 14.483 -23.753 1.00 52.43 H new ATOM 0 HB1 ALA A 23 -3.998 13.949 -24.423 1.00 63.31 H new ATOM 0 HB2 ALA A 23 -3.722 13.639 -22.692 1.00 63.31 H new ATOM 0 HB3 ALA A 23 -4.605 15.096 -23.205 1.00 63.31 H new ATOM 408 N MET A 24 -3.124 17.373 -24.347 1.00 34.14 N ATOM 409 CA MET A 24 -3.240 18.447 -25.326 1.00 64.14 C ATOM 410 C MET A 24 -1.917 19.192 -25.474 1.00 0.41 C ATOM 411 O MET A 24 -1.521 19.562 -26.580 1.00 51.12 O ATOM 412 CB MET A 24 -4.345 19.422 -24.918 1.00 54.21 C ATOM 413 CG MET A 24 -4.601 20.514 -25.944 1.00 15.42 C ATOM 414 SD MET A 24 -6.355 20.736 -26.299 1.00 53.30 S ATOM 415 CE MET A 24 -6.281 21.910 -27.650 1.00 73.43 C ATOM 0 H MET A 24 -3.526 17.589 -23.435 1.00 34.14 H new ATOM 0 HA MET A 24 -3.496 18.002 -26.288 1.00 64.14 H new ATOM 0 HB2 MET A 24 -5.268 18.865 -24.754 1.00 54.21 H new ATOM 0 HB3 MET A 24 -4.078 19.883 -23.967 1.00 54.21 H new ATOM 0 HG2 MET A 24 -4.186 21.454 -25.580 1.00 15.42 H new ATOM 0 HG3 MET A 24 -4.075 20.270 -26.867 1.00 15.42 H new ATOM 0 HE1 MET A 24 -7.292 22.148 -27.981 1.00 73.43 H new ATOM 0 HE2 MET A 24 -5.786 22.821 -27.314 1.00 73.43 H new ATOM 0 HE3 MET A 24 -5.720 21.477 -28.478 1.00 73.43 H new ATOM 425 N LEU A 25 -1.238 19.410 -24.353 1.00 42.43 N ATOM 426 CA LEU A 25 0.041 20.112 -24.358 1.00 10.41 C ATOM 427 C LEU A 25 1.007 19.478 -25.354 1.00 13.31 C ATOM 428 O LEU A 25 1.532 20.153 -26.240 1.00 21.24 O ATOM 429 CB LEU A 25 0.656 20.103 -22.957 1.00 74.42 C ATOM 430 CG LEU A 25 2.130 20.499 -22.868 1.00 72.13 C ATOM 431 CD1 LEU A 25 2.349 21.878 -23.471 1.00 62.21 C ATOM 432 CD2 LEU A 25 2.605 20.465 -21.423 1.00 60.21 C ATOM 0 H LEU A 25 -1.551 19.111 -23.430 1.00 42.43 H new ATOM 0 HA LEU A 25 -0.140 21.143 -24.662 1.00 10.41 H new ATOM 0 HB2 LEU A 25 0.080 20.779 -22.325 1.00 74.42 H new ATOM 0 HB3 LEU A 25 0.543 19.103 -22.539 1.00 74.42 H new ATOM 0 HG LEU A 25 2.716 19.778 -23.439 1.00 72.13 H new ATOM 0 HD11 LEU A 25 3.404 22.143 -23.399 1.00 62.21 H new ATOM 0 HD12 LEU A 25 2.048 21.869 -24.519 1.00 62.21 H new ATOM 0 HD13 LEU A 25 1.752 22.611 -22.928 1.00 62.21 H new ATOM 0 HD21 LEU A 25 3.656 20.750 -21.379 1.00 60.21 H new ATOM 0 HD22 LEU A 25 2.015 21.163 -20.829 1.00 60.21 H new ATOM 0 HD23 LEU A 25 2.485 19.458 -21.024 1.00 60.21 H new ATOM 444 N ARG A 26 1.234 18.178 -25.203 1.00 62.54 N ATOM 445 CA ARG A 26 2.136 17.452 -26.090 1.00 53.02 C ATOM 446 C ARG A 26 1.437 16.242 -26.704 1.00 4.10 C ATOM 447 O ARG A 26 1.040 16.268 -27.869 1.00 24.05 O ATOM 448 CB ARG A 26 3.383 17.002 -25.327 1.00 71.13 C ATOM 449 CG ARG A 26 4.494 18.039 -25.311 1.00 63.42 C ATOM 450 CD ARG A 26 5.604 17.681 -26.288 1.00 13.31 C ATOM 451 NE ARG A 26 6.043 18.838 -27.064 1.00 72.43 N ATOM 452 CZ ARG A 26 6.891 19.751 -26.606 1.00 43.22 C ATOM 453 NH1 ARG A 26 7.390 19.643 -25.382 1.00 52.23 N ATOM 454 NH2 ARG A 26 7.243 20.775 -27.373 1.00 3.40 N ATOM 0 H ARG A 26 0.806 17.605 -24.475 1.00 62.54 H new ATOM 0 HA ARG A 26 2.434 18.125 -26.894 1.00 53.02 H new ATOM 0 HB2 ARG A 26 3.104 16.764 -24.300 1.00 71.13 H new ATOM 0 HB3 ARG A 26 3.761 16.083 -25.775 1.00 71.13 H new ATOM 0 HG2 ARG A 26 4.085 19.017 -25.566 1.00 63.42 H new ATOM 0 HG3 ARG A 26 4.905 18.118 -24.305 1.00 63.42 H new ATOM 0 HD2 ARG A 26 6.451 17.270 -25.739 1.00 13.31 H new ATOM 0 HD3 ARG A 26 5.254 16.902 -26.965 1.00 13.31 H new ATOM 0 HE ARG A 26 5.678 18.951 -28.010 1.00 72.43 H new ATOM 0 HH11 ARG A 26 7.122 18.857 -24.790 1.00 52.23 H new ATOM 0 HH12 ARG A 26 8.041 20.346 -25.033 1.00 52.23 H new ATOM 0 HH21 ARG A 26 6.862 20.861 -28.315 1.00 3.40 H new ATOM 0 HH22 ARG A 26 7.895 21.476 -27.020 1.00 3.40 H new ATOM 468 N GLN A 27 1.292 15.184 -25.912 1.00 44.43 N ATOM 469 CA GLN A 27 0.643 13.965 -26.379 1.00 23.12 C ATOM 470 C GLN A 27 0.612 12.910 -25.278 1.00 35.21 C ATOM 471 O GLN A 27 0.721 11.713 -25.547 1.00 54.12 O ATOM 472 CB GLN A 27 1.368 13.414 -27.608 1.00 42.52 C ATOM 473 CG GLN A 27 2.879 13.363 -27.451 1.00 44.22 C ATOM 474 CD GLN A 27 3.569 12.735 -28.646 1.00 22.41 C ATOM 475 OE1 GLN A 27 3.003 12.661 -29.737 1.00 12.32 O ATOM 476 NE2 GLN A 27 4.800 12.277 -28.446 1.00 74.21 N ATOM 0 H GLN A 27 1.615 15.147 -24.945 1.00 44.43 H new ATOM 0 HA GLN A 27 -0.383 14.211 -26.652 1.00 23.12 H new ATOM 0 HB2 GLN A 27 0.999 12.410 -27.818 1.00 42.52 H new ATOM 0 HB3 GLN A 27 1.121 14.031 -28.472 1.00 42.52 H new ATOM 0 HG2 GLN A 27 3.260 14.374 -27.306 1.00 44.22 H new ATOM 0 HG3 GLN A 27 3.128 12.797 -26.553 1.00 44.22 H new ATOM 0 HE21 GLN A 27 5.231 12.359 -27.525 1.00 74.21 H new ATOM 0 HE22 GLN A 27 5.314 11.844 -29.213 1.00 74.21 H new ATOM 485 N HIS A 28 0.462 13.361 -24.037 1.00 12.24 N ATOM 486 CA HIS A 28 0.415 12.455 -22.894 1.00 44.52 C ATOM 487 C HIS A 28 -0.614 11.352 -23.117 1.00 61.34 C ATOM 488 O HIS A 28 -1.607 11.548 -23.818 1.00 25.12 O ATOM 489 CB HIS A 28 0.083 13.228 -21.617 1.00 63.12 C ATOM 490 CG HIS A 28 0.214 12.409 -20.370 1.00 60.54 C ATOM 491 ND1 HIS A 28 -0.783 11.575 -19.909 1.00 54.43 N ATOM 492 CD2 HIS A 28 1.234 12.296 -19.488 1.00 0.23 C ATOM 493 CE1 HIS A 28 -0.383 10.987 -18.796 1.00 12.50 C ATOM 494 NE2 HIS A 28 0.838 11.407 -18.519 1.00 10.43 N ATOM 0 H HIS A 28 0.371 14.348 -23.797 1.00 12.24 H new ATOM 0 HA HIS A 28 1.397 11.995 -22.786 1.00 44.52 H new ATOM 0 HB2 HIS A 28 0.742 14.093 -21.544 1.00 63.12 H new ATOM 0 HB3 HIS A 28 -0.936 13.608 -21.687 1.00 63.12 H new ATOM 0 HD2 HIS A 28 2.183 12.809 -19.537 1.00 0.23 H new ATOM 0 HE1 HIS A 28 -0.957 10.283 -18.212 1.00 12.50 H new ATOM 0 HE2 HIS A 28 1.396 11.118 -17.716 1.00 10.43 H new ATOM 502 N ALA A 29 -0.369 10.191 -22.518 1.00 14.11 N ATOM 503 CA ALA A 29 -1.275 9.057 -22.650 1.00 75.03 C ATOM 504 C ALA A 29 -1.005 8.010 -21.575 1.00 61.35 C ATOM 505 O ALA A 29 -0.048 8.125 -20.809 1.00 70.33 O ATOM 506 CB ALA A 29 -1.149 8.440 -24.035 1.00 72.42 C ATOM 0 H ALA A 29 0.450 10.011 -21.937 1.00 14.11 H new ATOM 0 HA ALA A 29 -2.294 9.420 -22.517 1.00 75.03 H new ATOM 0 HB1 ALA A 29 -1.831 7.594 -24.120 1.00 72.42 H new ATOM 0 HB2 ALA A 29 -1.400 9.186 -24.790 1.00 72.42 H new ATOM 0 HB3 ALA A 29 -0.126 8.098 -24.189 1.00 72.42 H new ATOM 512 N PHE A 30 -1.854 6.989 -21.524 1.00 21.32 N ATOM 513 CA PHE A 30 -1.707 5.921 -20.541 1.00 51.30 C ATOM 514 C PHE A 30 -0.316 5.298 -20.618 1.00 52.43 C ATOM 515 O PHE A 30 0.355 5.127 -19.601 1.00 74.43 O ATOM 516 CB PHE A 30 -2.773 4.846 -20.762 1.00 22.13 C ATOM 517 CG PHE A 30 -2.939 3.918 -19.592 1.00 53.13 C ATOM 518 CD1 PHE A 30 -3.786 4.246 -18.546 1.00 10.12 C ATOM 519 CD2 PHE A 30 -2.249 2.718 -19.539 1.00 44.14 C ATOM 520 CE1 PHE A 30 -3.942 3.394 -17.468 1.00 42.43 C ATOM 521 CE2 PHE A 30 -2.401 1.862 -18.465 1.00 3.32 C ATOM 522 CZ PHE A 30 -3.247 2.201 -17.427 1.00 53.45 C ATOM 0 H PHE A 30 -2.651 6.878 -22.151 1.00 21.32 H new ATOM 0 HA PHE A 30 -1.837 6.354 -19.549 1.00 51.30 H new ATOM 0 HB2 PHE A 30 -3.727 5.329 -20.971 1.00 22.13 H new ATOM 0 HB3 PHE A 30 -2.512 4.262 -21.645 1.00 22.13 H new ATOM 0 HD1 PHE A 30 -4.331 5.178 -18.573 1.00 10.12 H new ATOM 0 HD2 PHE A 30 -1.584 2.448 -20.347 1.00 44.14 H new ATOM 0 HE1 PHE A 30 -4.606 3.661 -16.659 1.00 42.43 H new ATOM 0 HE2 PHE A 30 -1.859 0.928 -18.437 1.00 3.32 H new ATOM 0 HZ PHE A 30 -3.365 1.535 -16.585 1.00 53.45 H new TER 532 PHE A 30