USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=2 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 180:sc= 0 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= -0.0818 K(o=-0.082,f=-1.1) USER MOD Single : A 19 LYS NZ :NH3+ -138:sc= -0.114 (180deg=-0.611) 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= -0.045 X(o=-0.045,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.988 1.906 1.698 1.00 13.53 N ATOM 2 CA GLY A 1 -8.441 2.162 0.343 1.00 34.55 C ATOM 3 C GLY A 1 -8.747 3.626 0.100 1.00 2.23 C ATOM 4 O GLY A 1 -9.910 4.013 -0.017 1.00 41.23 O ATOM 0 H1 GLY A 1 -7.792 0.891 1.813 1.00 13.53 H new ATOM 0 H2 GLY A 1 -7.120 2.449 1.882 1.00 13.53 H new ATOM 0 H3 GLY A 1 -8.726 2.194 2.371 1.00 13.53 H new ATOM 0 HA2 GLY A 1 -7.676 1.832 -0.361 1.00 34.55 H new ATOM 0 HA3 GLY A 1 -9.334 1.570 0.144 1.00 34.55 H new ATOM 8 N ILE A 2 -7.701 4.443 0.026 1.00 31.44 N ATOM 9 CA ILE A 2 -7.864 5.873 -0.203 1.00 61.25 C ATOM 10 C ILE A 2 -7.939 6.185 -1.694 1.00 62.12 C ATOM 11 O ILE A 2 -7.489 5.398 -2.527 1.00 22.40 O ATOM 12 CB ILE A 2 -6.709 6.678 0.421 1.00 53.42 C ATOM 13 CG1 ILE A 2 -6.376 6.139 1.813 1.00 34.43 C ATOM 14 CG2 ILE A 2 -7.071 8.154 0.491 1.00 0.45 C ATOM 15 CD1 ILE A 2 -5.199 6.831 2.464 1.00 71.50 C ATOM 0 H ILE A 2 -6.732 4.139 0.121 1.00 31.44 H new ATOM 0 HA ILE A 2 -8.799 6.165 0.275 1.00 61.25 H new ATOM 0 HB ILE A 2 -5.827 6.569 -0.210 1.00 53.42 H new ATOM 0 HG12 ILE A 2 -7.251 6.247 2.454 1.00 34.43 H new ATOM 0 HG13 ILE A 2 -6.165 5.072 1.740 1.00 34.43 H new ATOM 0 HG21 ILE A 2 -6.245 8.711 0.934 1.00 0.45 H new ATOM 0 HG22 ILE A 2 -7.264 8.529 -0.514 1.00 0.45 H new ATOM 0 HG23 ILE A 2 -7.964 8.281 1.103 1.00 0.45 H new ATOM 0 HD11 ILE A 2 -5.021 6.397 3.448 1.00 71.50 H new ATOM 0 HD12 ILE A 2 -4.312 6.701 1.844 1.00 71.50 H new ATOM 0 HD13 ILE A 2 -5.415 7.894 2.570 1.00 71.50 H new ATOM 27 N ARG A 3 -8.509 7.339 -2.024 1.00 3.44 N ATOM 28 CA ARG A 3 -8.642 7.756 -3.414 1.00 40.42 C ATOM 29 C ARG A 3 -8.452 9.264 -3.550 1.00 42.32 C ATOM 30 O ARG A 3 -7.668 9.730 -4.378 1.00 73.13 O ATOM 31 CB ARG A 3 -10.013 7.353 -3.961 1.00 3.13 C ATOM 32 CG ARG A 3 -9.973 6.129 -4.860 1.00 74.35 C ATOM 33 CD ARG A 3 -10.972 6.243 -6.001 1.00 53.43 C ATOM 34 NE ARG A 3 -12.341 5.991 -5.558 1.00 22.00 N ATOM 35 CZ ARG A 3 -13.416 6.372 -6.239 1.00 1.13 C ATOM 36 NH1 ARG A 3 -13.282 7.019 -7.388 1.00 41.12 N ATOM 37 NH2 ARG A 3 -14.628 6.106 -5.770 1.00 73.41 N ATOM 0 H ARG A 3 -8.886 8.002 -1.347 1.00 3.44 H new ATOM 0 HA ARG A 3 -7.866 7.255 -3.993 1.00 40.42 H new ATOM 0 HB2 ARG A 3 -10.685 7.158 -3.125 1.00 3.13 H new ATOM 0 HB3 ARG A 3 -10.433 8.190 -4.519 1.00 3.13 H new ATOM 0 HG2 ARG A 3 -8.969 6.007 -5.265 1.00 74.35 H new ATOM 0 HG3 ARG A 3 -10.191 5.237 -4.272 1.00 74.35 H new ATOM 0 HD2 ARG A 3 -10.910 7.239 -6.438 1.00 53.43 H new ATOM 0 HD3 ARG A 3 -10.709 5.534 -6.786 1.00 53.43 H new ATOM 0 HE ARG A 3 -12.479 5.495 -4.677 1.00 22.00 H new ATOM 0 HH11 ARG A 3 -12.352 7.226 -7.751 1.00 41.12 H new ATOM 0 HH12 ARG A 3 -14.109 7.310 -7.909 1.00 41.12 H new ATOM 0 HH21 ARG A 3 -14.735 5.609 -4.886 1.00 73.41 H new ATOM 0 HH22 ARG A 3 -15.453 6.399 -6.293 1.00 73.41 H new ATOM 51 N CYS A 4 -9.174 10.023 -2.732 1.00 72.44 N ATOM 52 CA CYS A 4 -9.087 11.478 -2.761 1.00 62.41 C ATOM 53 C CYS A 4 -8.547 12.016 -1.439 1.00 52.33 C ATOM 54 O CYS A 4 -8.574 11.343 -0.409 1.00 3.12 O ATOM 55 CB CYS A 4 -10.461 12.086 -3.050 1.00 5.33 C ATOM 56 SG CYS A 4 -10.801 12.347 -4.820 1.00 50.22 S ATOM 0 H CYS A 4 -9.826 9.654 -2.040 1.00 72.44 H new ATOM 0 HA CYS A 4 -8.398 11.761 -3.557 1.00 62.41 H new ATOM 0 HB2 CYS A 4 -11.230 11.434 -2.636 1.00 5.33 H new ATOM 0 HB3 CYS A 4 -10.540 13.041 -2.531 1.00 5.33 H new ATOM 61 N PRO A 5 -8.046 13.260 -1.468 1.00 24.11 N ATOM 62 CA PRO A 5 -7.491 13.917 -0.281 1.00 1.41 C ATOM 63 C PRO A 5 -8.565 14.269 0.742 1.00 14.03 C ATOM 64 O PRO A 5 -8.986 15.421 0.845 1.00 14.50 O ATOM 65 CB PRO A 5 -6.853 15.189 -0.845 1.00 52.33 C ATOM 66 CG PRO A 5 -7.604 15.464 -2.102 1.00 55.21 C ATOM 67 CD PRO A 5 -7.982 14.120 -2.661 1.00 41.33 C ATOM 0 HA PRO A 5 -6.791 13.273 0.251 1.00 1.41 H new ATOM 0 HB2 PRO A 5 -6.938 16.019 -0.144 1.00 52.33 H new ATOM 0 HB3 PRO A 5 -5.791 15.045 -1.042 1.00 52.33 H new ATOM 0 HG2 PRO A 5 -8.490 16.067 -1.903 1.00 55.21 H new ATOM 0 HG3 PRO A 5 -6.990 16.022 -2.809 1.00 55.21 H new ATOM 0 HD2 PRO A 5 -8.939 14.156 -3.182 1.00 41.33 H new ATOM 0 HD3 PRO A 5 -7.243 13.760 -3.377 1.00 41.33 H new ATOM 75 N LYS A 6 -9.006 13.269 1.498 1.00 3.14 N ATOM 76 CA LYS A 6 -10.030 13.472 2.516 1.00 53.22 C ATOM 77 C LYS A 6 -11.247 14.180 1.929 1.00 50.52 C ATOM 78 O LYS A 6 -11.539 15.324 2.277 1.00 11.40 O ATOM 79 CB LYS A 6 -9.466 14.287 3.682 1.00 41.02 C ATOM 80 CG LYS A 6 -8.525 13.498 4.576 1.00 51.20 C ATOM 81 CD LYS A 6 -7.124 14.086 4.567 1.00 22.21 C ATOM 82 CE LYS A 6 -6.070 13.017 4.812 1.00 63.11 C ATOM 83 NZ LYS A 6 -4.764 13.608 5.216 1.00 61.01 N ATOM 0 H LYS A 6 -8.670 12.309 1.425 1.00 3.14 H new ATOM 0 HA LYS A 6 -10.341 12.494 2.882 1.00 53.22 H new ATOM 0 HB2 LYS A 6 -8.936 15.154 3.286 1.00 41.02 H new ATOM 0 HB3 LYS A 6 -10.293 14.666 4.283 1.00 41.02 H new ATOM 0 HG2 LYS A 6 -8.911 13.490 5.595 1.00 51.20 H new ATOM 0 HG3 LYS A 6 -8.488 12.461 4.242 1.00 51.20 H new ATOM 0 HD2 LYS A 6 -6.937 14.570 3.608 1.00 22.21 H new ATOM 0 HD3 LYS A 6 -7.047 14.857 5.333 1.00 22.21 H new ATOM 0 HE2 LYS A 6 -6.417 12.337 5.590 1.00 63.11 H new ATOM 0 HE3 LYS A 6 -5.936 12.425 3.907 1.00 63.11 H new ATOM 0 HZ1 LYS A 6 -4.073 12.847 5.374 1.00 61.01 H new ATOM 0 HZ2 LYS A 6 -4.420 14.238 4.463 1.00 61.01 H new ATOM 0 HZ3 LYS A 6 -4.886 14.152 6.094 1.00 61.01 H new ATOM 97 N SER A 7 -11.954 13.493 1.038 1.00 62.44 N ATOM 98 CA SER A 7 -13.138 14.057 0.401 1.00 41.12 C ATOM 99 C SER A 7 -13.750 13.066 -0.584 1.00 63.33 C ATOM 100 O SER A 7 -13.116 12.679 -1.566 1.00 71.33 O ATOM 101 CB SER A 7 -12.783 15.358 -0.322 1.00 10.23 C ATOM 102 OG SER A 7 -11.529 15.254 -0.973 1.00 70.04 O ATOM 0 H SER A 7 -11.727 12.544 0.741 1.00 62.44 H new ATOM 0 HA SER A 7 -13.872 14.270 1.179 1.00 41.12 H new ATOM 0 HB2 SER A 7 -13.557 15.595 -1.052 1.00 10.23 H new ATOM 0 HB3 SER A 7 -12.758 16.180 0.393 1.00 10.23 H new ATOM 0 HG SER A 7 -11.326 16.098 -1.429 1.00 70.04 H new ATOM 108 N TRP A 8 -14.985 12.659 -0.314 1.00 43.21 N ATOM 109 CA TRP A 8 -15.683 11.712 -1.176 1.00 54.51 C ATOM 110 C TRP A 8 -16.322 12.426 -2.362 1.00 75.35 C ATOM 111 O TRP A 8 -17.546 12.462 -2.492 1.00 53.33 O ATOM 112 CB TRP A 8 -16.752 10.960 -0.381 1.00 51.24 C ATOM 113 CG TRP A 8 -16.201 9.825 0.428 1.00 14.52 C ATOM 114 CD1 TRP A 8 -14.996 9.785 1.068 1.00 24.31 C ATOM 115 CD2 TRP A 8 -16.836 8.567 0.682 1.00 4.35 C ATOM 116 NE1 TRP A 8 -14.842 8.577 1.705 1.00 61.22 N ATOM 117 CE2 TRP A 8 -15.957 7.813 1.484 1.00 32.44 C ATOM 118 CE3 TRP A 8 -18.061 8.006 0.313 1.00 64.43 C ATOM 119 CZ2 TRP A 8 -16.266 6.527 1.920 1.00 74.21 C ATOM 120 CZ3 TRP A 8 -18.366 6.729 0.746 1.00 42.34 C ATOM 121 CH2 TRP A 8 -17.472 6.002 1.543 1.00 74.51 C ATOM 0 H TRP A 8 -15.524 12.970 0.495 1.00 43.21 H new ATOM 0 HA TRP A 8 -14.953 10.997 -1.556 1.00 54.51 H new ATOM 0 HB2 TRP A 8 -17.259 11.659 0.285 1.00 51.24 H new ATOM 0 HB3 TRP A 8 -17.503 10.575 -1.070 1.00 51.24 H new ATOM 0 HD1 TRP A 8 -14.270 10.585 1.073 1.00 24.31 H new ATOM 0 HE1 TRP A 8 -14.029 8.295 2.253 1.00 61.22 H new ATOM 0 HE3 TRP A 8 -18.757 8.560 -0.299 1.00 64.43 H new ATOM 0 HZ2 TRP A 8 -15.578 5.964 2.534 1.00 74.21 H new ATOM 0 HZ3 TRP A 8 -19.309 6.284 0.465 1.00 42.34 H new ATOM 0 HH2 TRP A 8 -17.740 5.007 1.866 1.00 74.51 H new ATOM 132 N LYS A 9 -15.487 12.992 -3.227 1.00 32.11 N ATOM 133 CA LYS A 9 -15.970 13.703 -4.404 1.00 52.44 C ATOM 134 C LYS A 9 -15.292 13.186 -5.669 1.00 2.21 C ATOM 135 O LYS A 9 -15.898 12.463 -6.460 1.00 34.13 O ATOM 136 CB LYS A 9 -15.719 15.206 -4.256 1.00 74.24 C ATOM 137 CG LYS A 9 -16.718 15.903 -3.349 1.00 32.32 C ATOM 138 CD LYS A 9 -16.636 17.414 -3.485 1.00 63.22 C ATOM 139 CE LYS A 9 -16.467 18.087 -2.132 1.00 10.21 C ATOM 140 NZ LYS A 9 -16.895 19.513 -2.165 1.00 0.13 N ATOM 0 H LYS A 9 -14.471 12.972 -3.134 1.00 32.11 H new ATOM 0 HA LYS A 9 -17.042 13.526 -4.490 1.00 52.44 H new ATOM 0 HB2 LYS A 9 -14.714 15.361 -3.863 1.00 74.24 H new ATOM 0 HB3 LYS A 9 -15.751 15.670 -5.242 1.00 74.24 H new ATOM 0 HG2 LYS A 9 -17.727 15.569 -3.593 1.00 32.32 H new ATOM 0 HG3 LYS A 9 -16.530 15.619 -2.313 1.00 32.32 H new ATOM 0 HD2 LYS A 9 -15.798 17.677 -4.131 1.00 63.22 H new ATOM 0 HD3 LYS A 9 -17.540 17.787 -3.967 1.00 63.22 H new ATOM 0 HE2 LYS A 9 -17.050 17.550 -1.384 1.00 10.21 H new ATOM 0 HE3 LYS A 9 -15.423 18.028 -1.825 1.00 10.21 H new ATOM 0 HZ1 LYS A 9 -16.764 19.937 -1.224 1.00 0.13 H new ATOM 0 HZ2 LYS A 9 -16.322 20.032 -2.861 1.00 0.13 H new ATOM 0 HZ3 LYS A 9 -17.898 19.568 -2.433 1.00 0.13 H new ATOM 154 N CYS A 10 -14.030 13.560 -5.853 1.00 71.02 N ATOM 155 CA CYS A 10 -13.268 13.133 -7.021 1.00 13.43 C ATOM 156 C CYS A 10 -14.032 13.432 -8.307 1.00 75.45 C ATOM 157 O CYS A 10 -14.384 12.522 -9.059 1.00 51.12 O ATOM 158 CB CYS A 10 -12.957 11.638 -6.934 1.00 73.12 C ATOM 159 SG CYS A 10 -12.288 11.110 -5.324 1.00 61.44 S ATOM 0 H CYS A 10 -13.513 14.158 -5.208 1.00 71.02 H new ATOM 0 HA CYS A 10 -12.332 13.691 -7.038 1.00 13.43 H new ATOM 0 HB2 CYS A 10 -13.868 11.076 -7.139 1.00 73.12 H new ATOM 0 HB3 CYS A 10 -12.241 11.381 -7.715 1.00 73.12 H new ATOM 164 N LYS A 11 -14.286 14.712 -8.555 1.00 52.10 N ATOM 165 CA LYS A 11 -15.007 15.133 -9.751 1.00 21.43 C ATOM 166 C LYS A 11 -14.383 14.526 -11.004 1.00 11.05 C ATOM 167 O LYS A 11 -13.227 14.799 -11.327 1.00 34.51 O ATOM 168 CB LYS A 11 -15.011 16.659 -9.858 1.00 54.12 C ATOM 169 CG LYS A 11 -16.404 17.265 -9.860 1.00 33.31 C ATOM 170 CD LYS A 11 -16.355 18.775 -10.018 1.00 55.23 C ATOM 171 CE LYS A 11 -16.995 19.481 -8.832 1.00 61.13 C ATOM 172 NZ LYS A 11 -17.338 20.895 -9.148 1.00 1.34 N ATOM 0 H LYS A 11 -14.003 15.477 -7.943 1.00 52.10 H new ATOM 0 HA LYS A 11 -16.034 14.778 -9.670 1.00 21.43 H new ATOM 0 HB2 LYS A 11 -14.444 17.075 -9.025 1.00 54.12 H new ATOM 0 HB3 LYS A 11 -14.495 16.952 -10.772 1.00 54.12 H new ATOM 0 HG2 LYS A 11 -16.989 16.832 -10.672 1.00 33.31 H new ATOM 0 HG3 LYS A 11 -16.913 17.012 -8.930 1.00 33.31 H new ATOM 0 HD2 LYS A 11 -15.319 19.098 -10.119 1.00 55.23 H new ATOM 0 HD3 LYS A 11 -16.869 19.063 -10.935 1.00 55.23 H new ATOM 0 HE2 LYS A 11 -17.897 18.946 -8.534 1.00 61.13 H new ATOM 0 HE3 LYS A 11 -16.313 19.454 -7.982 1.00 61.13 H new ATOM 0 HZ1 LYS A 11 -17.772 21.342 -8.315 1.00 1.34 H new ATOM 0 HZ2 LYS A 11 -16.474 21.412 -9.408 1.00 1.34 H new ATOM 0 HZ3 LYS A 11 -18.008 20.920 -9.943 1.00 1.34 H new ATOM 186 N ALA A 12 -15.156 13.704 -11.705 1.00 71.24 N ATOM 187 CA ALA A 12 -14.680 13.062 -12.924 1.00 60.04 C ATOM 188 C ALA A 12 -14.092 14.085 -13.890 1.00 53.41 C ATOM 189 O ALA A 12 -13.058 13.844 -14.512 1.00 43.04 O ATOM 190 CB ALA A 12 -15.810 12.292 -13.592 1.00 11.24 C ATOM 0 H ALA A 12 -16.115 13.467 -11.450 1.00 71.24 H new ATOM 0 HA ALA A 12 -13.890 12.362 -12.651 1.00 60.04 H new ATOM 0 HB1 ALA A 12 -15.440 11.818 -14.501 1.00 11.24 H new ATOM 0 HB2 ALA A 12 -16.182 11.528 -12.910 1.00 11.24 H new ATOM 0 HB3 ALA A 12 -16.618 12.978 -13.844 1.00 11.24 H new ATOM 196 N PHE A 13 -14.759 15.229 -14.011 1.00 62.32 N ATOM 197 CA PHE A 13 -14.303 16.289 -14.903 1.00 30.40 C ATOM 198 C PHE A 13 -12.909 16.769 -14.509 1.00 14.10 C ATOM 199 O PHE A 13 -11.950 16.616 -15.265 1.00 70.32 O ATOM 200 CB PHE A 13 -15.285 17.462 -14.879 1.00 30.20 C ATOM 201 CG PHE A 13 -15.146 18.384 -16.056 1.00 41.13 C ATOM 202 CD1 PHE A 13 -15.120 17.882 -17.347 1.00 74.24 C ATOM 203 CD2 PHE A 13 -15.041 19.753 -15.872 1.00 12.31 C ATOM 204 CE1 PHE A 13 -14.992 18.728 -18.432 1.00 43.32 C ATOM 205 CE2 PHE A 13 -14.913 20.605 -16.953 1.00 63.21 C ATOM 206 CZ PHE A 13 -14.889 20.092 -18.235 1.00 70.50 C ATOM 0 H PHE A 13 -15.617 15.445 -13.503 1.00 62.32 H new ATOM 0 HA PHE A 13 -14.256 15.884 -15.914 1.00 30.40 H new ATOM 0 HB2 PHE A 13 -16.303 17.073 -14.851 1.00 30.20 H new ATOM 0 HB3 PHE A 13 -15.136 18.032 -13.962 1.00 30.20 H new ATOM 0 HD1 PHE A 13 -15.201 16.817 -17.507 1.00 74.24 H new ATOM 0 HD2 PHE A 13 -15.059 20.160 -14.872 1.00 12.31 H new ATOM 0 HE1 PHE A 13 -14.972 18.324 -19.433 1.00 43.32 H new ATOM 0 HE2 PHE A 13 -14.832 21.670 -16.795 1.00 63.21 H new ATOM 0 HZ PHE A 13 -14.790 20.755 -19.082 1.00 70.50 H new ATOM 216 N LYS A 14 -12.806 17.352 -13.320 1.00 4.24 N ATOM 217 CA LYS A 14 -11.531 17.856 -12.822 1.00 64.54 C ATOM 218 C LYS A 14 -10.458 16.773 -12.883 1.00 5.22 C ATOM 219 O LYS A 14 -9.338 17.021 -13.330 1.00 53.51 O ATOM 220 CB LYS A 14 -11.683 18.358 -11.385 1.00 21.01 C ATOM 221 CG LYS A 14 -10.399 18.918 -10.797 1.00 71.30 C ATOM 222 CD LYS A 14 -10.678 19.822 -9.608 1.00 40.13 C ATOM 223 CE LYS A 14 -9.458 20.654 -9.243 1.00 13.13 C ATOM 224 NZ LYS A 14 -8.431 19.848 -8.527 1.00 61.44 N ATOM 0 H LYS A 14 -13.591 17.487 -12.682 1.00 4.24 H new ATOM 0 HA LYS A 14 -11.223 18.685 -13.458 1.00 64.54 H new ATOM 0 HB2 LYS A 14 -12.452 19.130 -11.358 1.00 21.01 H new ATOM 0 HB3 LYS A 14 -12.033 17.538 -10.758 1.00 21.01 H new ATOM 0 HG2 LYS A 14 -9.751 18.098 -10.487 1.00 71.30 H new ATOM 0 HG3 LYS A 14 -9.861 19.477 -11.562 1.00 71.30 H new ATOM 0 HD2 LYS A 14 -11.514 20.482 -9.839 1.00 40.13 H new ATOM 0 HD3 LYS A 14 -10.977 19.217 -8.752 1.00 40.13 H new ATOM 0 HE2 LYS A 14 -9.022 21.076 -10.149 1.00 13.13 H new ATOM 0 HE3 LYS A 14 -9.764 21.492 -8.616 1.00 13.13 H new ATOM 0 HZ1 LYS A 14 -7.616 20.451 -8.296 1.00 61.44 H new ATOM 0 HZ2 LYS A 14 -8.839 19.466 -7.650 1.00 61.44 H new ATOM 0 HZ3 LYS A 14 -8.120 19.063 -9.135 1.00 61.44 H new ATOM 238 N GLN A 15 -10.808 15.573 -12.431 1.00 43.23 N ATOM 239 CA GLN A 15 -9.874 14.454 -12.435 1.00 64.54 C ATOM 240 C GLN A 15 -9.287 14.239 -13.827 1.00 33.11 C ATOM 241 O GLN A 15 -8.087 14.009 -13.977 1.00 33.44 O ATOM 242 CB GLN A 15 -10.572 13.178 -11.961 1.00 23.12 C ATOM 243 CG GLN A 15 -10.824 13.144 -10.462 1.00 54.32 C ATOM 244 CD GLN A 15 -9.632 12.629 -9.681 1.00 0.14 C ATOM 245 OE1 GLN A 15 -8.927 11.723 -10.127 1.00 1.52 O ATOM 246 NE2 GLN A 15 -9.400 13.205 -8.507 1.00 24.12 N ATOM 0 H GLN A 15 -11.731 15.351 -12.058 1.00 43.23 H new ATOM 0 HA GLN A 15 -9.060 14.691 -11.750 1.00 64.54 H new ATOM 0 HB2 GLN A 15 -11.523 13.079 -12.483 1.00 23.12 H new ATOM 0 HB3 GLN A 15 -9.964 12.317 -12.239 1.00 23.12 H new ATOM 0 HG2 GLN A 15 -11.074 14.147 -10.117 1.00 54.32 H new ATOM 0 HG3 GLN A 15 -11.688 12.512 -10.257 1.00 54.32 H new ATOM 0 HE21 GLN A 15 -10.010 13.953 -8.176 1.00 24.12 H new ATOM 0 HE22 GLN A 15 -8.612 12.900 -7.936 1.00 24.12 H new ATOM 255 N ARG A 16 -10.142 14.315 -14.842 1.00 2.41 N ATOM 256 CA ARG A 16 -9.708 14.128 -16.221 1.00 75.22 C ATOM 257 C ARG A 16 -8.892 15.324 -16.702 1.00 71.11 C ATOM 258 O ARG A 16 -7.841 15.163 -17.323 1.00 34.50 O ATOM 259 CB ARG A 16 -10.918 13.922 -17.135 1.00 32.02 C ATOM 260 CG ARG A 16 -10.928 12.575 -17.839 1.00 24.02 C ATOM 261 CD ARG A 16 -11.851 11.588 -17.141 1.00 42.23 C ATOM 262 NE ARG A 16 -11.597 10.212 -17.559 1.00 52.02 N ATOM 263 CZ ARG A 16 -10.510 9.529 -17.220 1.00 5.44 C ATOM 264 NH1 ARG A 16 -9.580 10.092 -16.460 1.00 44.34 N ATOM 265 NH2 ARG A 16 -10.351 8.281 -17.639 1.00 65.41 N ATOM 0 H ARG A 16 -11.139 14.505 -14.735 1.00 2.41 H new ATOM 0 HA ARG A 16 -9.076 13.241 -16.259 1.00 75.22 H new ATOM 0 HB2 ARG A 16 -11.829 14.021 -16.545 1.00 32.02 H new ATOM 0 HB3 ARG A 16 -10.936 14.714 -17.884 1.00 32.02 H new ATOM 0 HG2 ARG A 16 -11.248 12.706 -18.873 1.00 24.02 H new ATOM 0 HG3 ARG A 16 -9.916 12.171 -17.868 1.00 24.02 H new ATOM 0 HD2 ARG A 16 -11.719 11.669 -16.062 1.00 42.23 H new ATOM 0 HD3 ARG A 16 -12.888 11.847 -17.356 1.00 42.23 H new ATOM 0 HE ARG A 16 -12.293 9.750 -18.144 1.00 52.02 H new ATOM 0 HH11 ARG A 16 -9.699 11.051 -16.135 1.00 44.34 H new ATOM 0 HH12 ARG A 16 -8.746 9.566 -16.201 1.00 44.34 H new ATOM 0 HH21 ARG A 16 -11.064 7.844 -18.223 1.00 65.41 H new ATOM 0 HH22 ARG A 16 -9.515 7.758 -17.378 1.00 65.41 H new ATOM 279 N VAL A 17 -9.383 16.524 -16.411 1.00 52.42 N ATOM 280 CA VAL A 17 -8.699 17.748 -16.813 1.00 75.11 C ATOM 281 C VAL A 17 -7.242 17.736 -16.365 1.00 73.31 C ATOM 282 O VAL A 17 -6.357 18.203 -17.082 1.00 42.43 O ATOM 283 CB VAL A 17 -9.393 18.995 -16.233 1.00 30.20 C ATOM 284 CG1 VAL A 17 -8.662 20.259 -16.658 1.00 40.13 C ATOM 285 CG2 VAL A 17 -10.851 19.042 -16.664 1.00 32.22 C ATOM 0 H VAL A 17 -10.252 16.675 -15.898 1.00 52.42 H new ATOM 0 HA VAL A 17 -8.741 17.791 -17.901 1.00 75.11 H new ATOM 0 HB VAL A 17 -9.361 18.934 -15.145 1.00 30.20 H new ATOM 0 HG11 VAL A 17 -9.167 21.130 -16.239 1.00 40.13 H new ATOM 0 HG12 VAL A 17 -7.635 20.225 -16.295 1.00 40.13 H new ATOM 0 HG13 VAL A 17 -8.660 20.330 -17.746 1.00 40.13 H new ATOM 0 HG21 VAL A 17 -11.326 19.929 -16.245 1.00 32.22 H new ATOM 0 HG22 VAL A 17 -10.908 19.079 -17.752 1.00 32.22 H new ATOM 0 HG23 VAL A 17 -11.366 18.151 -16.304 1.00 32.22 H new ATOM 295 N LEU A 18 -7.000 17.197 -15.175 1.00 44.41 N ATOM 296 CA LEU A 18 -5.648 17.123 -14.630 1.00 55.12 C ATOM 297 C LEU A 18 -4.702 16.441 -15.612 1.00 60.54 C ATOM 298 O LEU A 18 -3.585 16.905 -15.840 1.00 42.21 O ATOM 299 CB LEU A 18 -5.654 16.367 -13.301 1.00 35.43 C ATOM 300 CG LEU A 18 -4.370 16.450 -12.475 1.00 60.23 C ATOM 301 CD1 LEU A 18 -4.257 17.808 -11.800 1.00 24.42 C ATOM 302 CD2 LEU A 18 -4.326 15.333 -11.443 1.00 34.05 C ATOM 0 H LEU A 18 -7.721 16.805 -14.569 1.00 44.41 H new ATOM 0 HA LEU A 18 -5.294 18.140 -14.461 1.00 55.12 H new ATOM 0 HB2 LEU A 18 -6.477 16.745 -12.695 1.00 35.43 H new ATOM 0 HB3 LEU A 18 -5.864 15.317 -13.504 1.00 35.43 H new ATOM 0 HG LEU A 18 -3.520 16.329 -13.147 1.00 60.23 H new ATOM 0 HD11 LEU A 18 -3.337 17.849 -11.217 1.00 24.42 H new ATOM 0 HD12 LEU A 18 -4.241 18.591 -12.558 1.00 24.42 H new ATOM 0 HD13 LEU A 18 -5.112 17.959 -11.141 1.00 24.42 H new ATOM 0 HD21 LEU A 18 -3.405 15.408 -10.865 1.00 34.05 H new ATOM 0 HD22 LEU A 18 -5.183 15.421 -10.775 1.00 34.05 H new ATOM 0 HD23 LEU A 18 -4.359 14.368 -11.949 1.00 34.05 H new ATOM 314 N LYS A 19 -5.157 15.336 -16.194 1.00 20.10 N ATOM 315 CA LYS A 19 -4.353 14.590 -17.155 1.00 74.01 C ATOM 316 C LYS A 19 -4.457 15.207 -18.546 1.00 43.41 C ATOM 317 O LYS A 19 -3.490 15.209 -19.308 1.00 43.10 O ATOM 318 CB LYS A 19 -4.802 13.128 -17.200 1.00 70.51 C ATOM 319 CG LYS A 19 -4.304 12.302 -16.026 1.00 53.22 C ATOM 320 CD LYS A 19 -5.077 11.001 -15.892 1.00 14.14 C ATOM 321 CE LYS A 19 -4.449 10.084 -14.854 1.00 22.03 C ATOM 322 NZ LYS A 19 -3.024 9.784 -15.168 1.00 54.43 N ATOM 0 H LYS A 19 -6.079 14.937 -16.017 1.00 20.10 H new ATOM 0 HA LYS A 19 -3.313 14.635 -16.833 1.00 74.01 H new ATOM 0 HB2 LYS A 19 -5.891 13.092 -17.223 1.00 70.51 H new ATOM 0 HB3 LYS A 19 -4.449 12.677 -18.127 1.00 70.51 H new ATOM 0 HG2 LYS A 19 -3.244 12.085 -16.157 1.00 53.22 H new ATOM 0 HG3 LYS A 19 -4.400 12.880 -15.107 1.00 53.22 H new ATOM 0 HD2 LYS A 19 -6.108 11.216 -15.612 1.00 14.14 H new ATOM 0 HD3 LYS A 19 -5.108 10.494 -16.856 1.00 14.14 H new ATOM 0 HE2 LYS A 19 -4.514 10.550 -13.871 1.00 22.03 H new ATOM 0 HE3 LYS A 19 -5.013 9.153 -14.803 1.00 22.03 H new ATOM 0 HZ1 LYS A 19 -2.835 8.777 -14.993 1.00 54.43 H new ATOM 0 HZ2 LYS A 19 -2.835 10.003 -16.167 1.00 54.43 H new ATOM 0 HZ3 LYS A 19 -2.406 10.363 -14.564 1.00 54.43 H new ATOM 336 N ARG A 20 -5.634 15.732 -18.870 1.00 31.03 N ATOM 337 CA ARG A 20 -5.863 16.353 -20.169 1.00 21.31 C ATOM 338 C ARG A 20 -4.808 17.418 -20.456 1.00 33.51 C ATOM 339 O ARG A 20 -4.267 17.489 -21.560 1.00 24.42 O ATOM 340 CB ARG A 20 -7.259 16.975 -20.222 1.00 12.23 C ATOM 341 CG ARG A 20 -7.975 16.755 -21.545 1.00 5.23 C ATOM 342 CD ARG A 20 -7.898 17.988 -22.431 1.00 52.41 C ATOM 343 NE ARG A 20 -8.638 17.813 -23.678 1.00 62.31 N ATOM 344 CZ ARG A 20 -8.826 18.784 -24.564 1.00 42.42 C ATOM 345 NH1 ARG A 20 -8.331 19.994 -24.342 1.00 24.04 N ATOM 346 NH2 ARG A 20 -9.510 18.547 -25.676 1.00 30.10 N ATOM 0 H ARG A 20 -6.444 15.740 -18.250 1.00 31.03 H new ATOM 0 HA ARG A 20 -5.789 15.578 -20.932 1.00 21.31 H new ATOM 0 HB2 ARG A 20 -7.864 16.557 -19.417 1.00 12.23 H new ATOM 0 HB3 ARG A 20 -7.177 18.046 -20.037 1.00 12.23 H new ATOM 0 HG2 ARG A 20 -7.531 15.905 -22.063 1.00 5.23 H new ATOM 0 HG3 ARG A 20 -9.019 16.505 -21.358 1.00 5.23 H new ATOM 0 HD2 ARG A 20 -8.295 18.848 -21.891 1.00 52.41 H new ATOM 0 HD3 ARG A 20 -6.854 18.208 -22.657 1.00 52.41 H new ATOM 0 HE ARG A 20 -9.032 16.894 -23.879 1.00 62.31 H new ATOM 0 HH11 ARG A 20 -7.804 20.181 -23.489 1.00 24.04 H new ATOM 0 HH12 ARG A 20 -8.477 20.738 -25.024 1.00 24.04 H new ATOM 0 HH21 ARG A 20 -9.892 17.618 -25.851 1.00 30.10 H new ATOM 0 HH22 ARG A 20 -9.653 19.294 -26.355 1.00 30.10 H new ATOM 360 N LEU A 21 -4.522 18.244 -19.456 1.00 31.22 N ATOM 361 CA LEU A 21 -3.533 19.306 -19.600 1.00 64.12 C ATOM 362 C LEU A 21 -2.198 18.745 -20.081 1.00 51.20 C ATOM 363 O LEU A 21 -1.467 19.403 -20.823 1.00 73.22 O ATOM 364 CB LEU A 21 -3.342 20.037 -18.270 1.00 72.20 C ATOM 365 CG LEU A 21 -3.458 21.561 -18.319 1.00 22.31 C ATOM 366 CD1 LEU A 21 -2.467 22.140 -19.317 1.00 22.53 C ATOM 367 CD2 LEU A 21 -4.878 21.977 -18.673 1.00 32.34 C ATOM 0 H LEU A 21 -4.961 18.199 -18.536 1.00 31.22 H new ATOM 0 HA LEU A 21 -3.900 20.011 -20.345 1.00 64.12 H new ATOM 0 HB2 LEU A 21 -4.079 19.659 -17.562 1.00 72.20 H new ATOM 0 HB3 LEU A 21 -2.359 19.780 -17.875 1.00 72.20 H new ATOM 0 HG LEU A 21 -3.221 21.956 -17.331 1.00 22.31 H new ATOM 0 HD11 LEU A 21 -2.564 23.225 -19.338 1.00 22.53 H new ATOM 0 HD12 LEU A 21 -1.453 21.872 -19.020 1.00 22.53 H new ATOM 0 HD13 LEU A 21 -2.673 21.738 -20.309 1.00 22.53 H new ATOM 0 HD21 LEU A 21 -4.942 23.065 -18.703 1.00 32.34 H new ATOM 0 HD22 LEU A 21 -5.144 21.571 -19.649 1.00 32.34 H new ATOM 0 HD23 LEU A 21 -5.568 21.594 -17.921 1.00 32.34 H new ATOM 379 N LEU A 22 -1.887 17.526 -19.655 1.00 61.14 N ATOM 380 CA LEU A 22 -0.641 16.875 -20.044 1.00 62.43 C ATOM 381 C LEU A 22 -0.728 16.338 -21.470 1.00 14.35 C ATOM 382 O LEU A 22 0.082 16.690 -22.326 1.00 54.35 O ATOM 383 CB LEU A 22 -0.315 15.735 -19.077 1.00 62.15 C ATOM 384 CG LEU A 22 0.334 16.142 -17.754 1.00 44.13 C ATOM 385 CD1 LEU A 22 1.642 16.877 -18.005 1.00 61.12 C ATOM 386 CD2 LEU A 22 -0.616 17.005 -16.937 1.00 51.02 C ATOM 0 H LEU A 22 -2.480 16.969 -19.040 1.00 61.14 H new ATOM 0 HA LEU A 22 0.156 17.618 -20.003 1.00 62.43 H new ATOM 0 HB2 LEU A 22 -1.237 15.198 -18.856 1.00 62.15 H new ATOM 0 HB3 LEU A 22 0.348 15.034 -19.584 1.00 62.15 H new ATOM 0 HG LEU A 22 0.552 15.238 -17.185 1.00 44.13 H new ATOM 0 HD11 LEU A 22 2.090 17.159 -17.052 1.00 61.12 H new ATOM 0 HD12 LEU A 22 2.327 16.226 -18.549 1.00 61.12 H new ATOM 0 HD13 LEU A 22 1.448 17.773 -18.594 1.00 61.12 H new ATOM 0 HD21 LEU A 22 -0.137 17.285 -15.999 1.00 51.02 H new ATOM 0 HD22 LEU A 22 -0.866 17.904 -17.500 1.00 51.02 H new ATOM 0 HD23 LEU A 22 -1.527 16.444 -16.726 1.00 51.02 H new ATOM 398 N ALA A 23 -1.718 15.486 -21.716 1.00 12.41 N ATOM 399 CA ALA A 23 -1.914 14.905 -23.038 1.00 54.11 C ATOM 400 C ALA A 23 -1.915 15.983 -24.117 1.00 71.30 C ATOM 401 O ALA A 23 -1.362 15.790 -25.200 1.00 13.54 O ATOM 402 CB ALA A 23 -3.213 14.114 -23.079 1.00 71.52 C ATOM 0 H ALA A 23 -2.396 15.183 -21.017 1.00 12.41 H new ATOM 0 HA ALA A 23 -1.083 14.229 -23.238 1.00 54.11 H new ATOM 0 HB1 ALA A 23 -3.347 13.686 -24.072 1.00 71.52 H new ATOM 0 HB2 ALA A 23 -3.175 13.313 -22.340 1.00 71.52 H new ATOM 0 HB3 ALA A 23 -4.049 14.776 -22.854 1.00 71.52 H new ATOM 408 N MET A 24 -2.540 17.116 -23.814 1.00 44.14 N ATOM 409 CA MET A 24 -2.611 18.225 -24.759 1.00 73.53 C ATOM 410 C MET A 24 -1.295 18.995 -24.794 1.00 52.03 C ATOM 411 O MET A 24 -0.837 19.412 -25.859 1.00 4.34 O ATOM 412 CB MET A 24 -3.758 19.167 -24.387 1.00 64.20 C ATOM 413 CG MET A 24 -3.933 20.323 -25.358 1.00 15.11 C ATOM 414 SD MET A 24 -3.707 21.930 -24.572 1.00 53.23 S ATOM 415 CE MET A 24 -5.186 22.026 -23.566 1.00 40.31 C ATOM 0 H MET A 24 -3.004 17.290 -22.923 1.00 44.14 H new ATOM 0 HA MET A 24 -2.796 17.813 -25.751 1.00 73.53 H new ATOM 0 HB2 MET A 24 -4.686 18.597 -24.343 1.00 64.20 H new ATOM 0 HB3 MET A 24 -3.581 19.566 -23.388 1.00 64.20 H new ATOM 0 HG2 MET A 24 -3.218 20.218 -26.174 1.00 15.11 H new ATOM 0 HG3 MET A 24 -4.929 20.275 -25.798 1.00 15.11 H new ATOM 0 HE1 MET A 24 -5.192 22.967 -23.017 1.00 40.31 H new ATOM 0 HE2 MET A 24 -6.066 21.974 -24.207 1.00 40.31 H new ATOM 0 HE3 MET A 24 -5.201 21.195 -22.861 1.00 40.31 H new ATOM 425 N LEU A 25 -0.692 19.181 -23.625 1.00 75.22 N ATOM 426 CA LEU A 25 0.572 19.902 -23.522 1.00 74.22 C ATOM 427 C LEU A 25 1.609 19.321 -24.477 1.00 64.41 C ATOM 428 O LEU A 25 2.180 20.037 -25.300 1.00 74.33 O ATOM 429 CB LEU A 25 1.096 19.848 -22.086 1.00 43.13 C ATOM 430 CG LEU A 25 2.545 20.294 -21.884 1.00 60.31 C ATOM 431 CD1 LEU A 25 2.767 21.675 -22.481 1.00 61.53 C ATOM 432 CD2 LEU A 25 2.904 20.286 -20.405 1.00 52.22 C ATOM 0 H LEU A 25 -1.058 18.843 -22.735 1.00 75.22 H new ATOM 0 HA LEU A 25 0.394 20.941 -23.798 1.00 74.22 H new ATOM 0 HB2 LEU A 25 0.455 20.471 -21.463 1.00 43.13 H new ATOM 0 HB3 LEU A 25 0.997 18.825 -21.723 1.00 43.13 H new ATOM 0 HG LEU A 25 3.197 19.589 -22.400 1.00 60.31 H new ATOM 0 HD11 LEU A 25 3.803 21.975 -22.328 1.00 61.53 H new ATOM 0 HD12 LEU A 25 2.551 21.649 -23.549 1.00 61.53 H new ATOM 0 HD13 LEU A 25 2.106 22.392 -21.995 1.00 61.53 H new ATOM 0 HD21 LEU A 25 3.938 20.606 -20.280 1.00 52.22 H new ATOM 0 HD22 LEU A 25 2.246 20.968 -19.867 1.00 52.22 H new ATOM 0 HD23 LEU A 25 2.785 19.278 -20.007 1.00 52.22 H new ATOM 444 N ARG A 26 1.848 18.018 -24.362 1.00 53.24 N ATOM 445 CA ARG A 26 2.816 17.341 -25.216 1.00 71.41 C ATOM 446 C ARG A 26 2.179 16.144 -25.917 1.00 42.21 C ATOM 447 O ARG A 26 1.856 16.208 -27.103 1.00 12.03 O ATOM 448 CB ARG A 26 4.020 16.881 -24.393 1.00 4.15 C ATOM 449 CG ARG A 26 4.956 18.012 -23.998 1.00 13.31 C ATOM 450 CD ARG A 26 6.285 17.918 -24.731 1.00 55.02 C ATOM 451 NE ARG A 26 6.171 18.337 -26.126 1.00 21.13 N ATOM 452 CZ ARG A 26 7.083 18.062 -27.052 1.00 55.01 C ATOM 453 NH1 ARG A 26 8.169 17.372 -26.734 1.00 32.42 N ATOM 454 NH2 ARG A 26 6.908 18.478 -28.300 1.00 61.41 N ATOM 0 H ARG A 26 1.385 17.411 -23.686 1.00 53.24 H new ATOM 0 HA ARG A 26 3.151 18.049 -25.974 1.00 71.41 H new ATOM 0 HB2 ARG A 26 3.664 16.384 -23.491 1.00 4.15 H new ATOM 0 HB3 ARG A 26 4.579 16.141 -24.965 1.00 4.15 H new ATOM 0 HG2 ARG A 26 4.485 18.970 -24.219 1.00 13.31 H new ATOM 0 HG3 ARG A 26 5.130 17.983 -22.922 1.00 13.31 H new ATOM 0 HD2 ARG A 26 7.023 18.540 -24.225 1.00 55.02 H new ATOM 0 HD3 ARG A 26 6.650 16.892 -24.689 1.00 55.02 H new ATOM 0 HE ARG A 26 5.347 18.869 -26.404 1.00 21.13 H new ATOM 0 HH11 ARG A 26 8.306 17.050 -25.776 1.00 32.42 H new ATOM 0 HH12 ARG A 26 8.867 17.163 -27.447 1.00 32.42 H new ATOM 0 HH21 ARG A 26 6.073 19.009 -28.548 1.00 61.41 H new ATOM 0 HH22 ARG A 26 7.608 18.267 -29.011 1.00 61.41 H new ATOM 468 N GLN A 27 2.003 15.055 -25.176 1.00 4.24 N ATOM 469 CA GLN A 27 1.407 13.844 -25.727 1.00 13.40 C ATOM 470 C GLN A 27 1.324 12.748 -24.670 1.00 3.11 C ATOM 471 O GLN A 27 1.471 11.564 -24.976 1.00 3.34 O ATOM 472 CB GLN A 27 2.217 13.352 -26.927 1.00 41.13 C ATOM 473 CG GLN A 27 3.718 13.344 -26.686 1.00 50.51 C ATOM 474 CD GLN A 27 4.354 12.006 -27.007 1.00 11.30 C ATOM 475 OE1 GLN A 27 4.451 11.130 -26.147 1.00 44.22 O ATOM 476 NE2 GLN A 27 4.791 11.841 -28.250 1.00 73.00 N ATOM 0 H GLN A 27 2.265 14.987 -24.193 1.00 4.24 H new ATOM 0 HA GLN A 27 0.395 14.084 -26.055 1.00 13.40 H new ATOM 0 HB2 GLN A 27 1.893 12.343 -27.184 1.00 41.13 H new ATOM 0 HB3 GLN A 27 1.999 13.986 -27.787 1.00 41.13 H new ATOM 0 HG2 GLN A 27 4.184 14.119 -27.295 1.00 50.51 H new ATOM 0 HG3 GLN A 27 3.916 13.595 -25.644 1.00 50.51 H new ATOM 0 HE21 GLN A 27 4.690 12.594 -28.930 1.00 73.00 H new ATOM 0 HE22 GLN A 27 5.228 10.961 -28.524 1.00 73.00 H new ATOM 485 N HIS A 28 1.089 13.150 -23.425 1.00 32.22 N ATOM 486 CA HIS A 28 0.987 12.201 -22.322 1.00 34.12 C ATOM 487 C HIS A 28 -0.007 11.091 -22.650 1.00 71.24 C ATOM 488 O HIS A 28 -0.969 11.304 -23.388 1.00 22.10 O ATOM 489 CB HIS A 28 0.561 12.919 -21.041 1.00 3.41 C ATOM 490 CG HIS A 28 0.636 12.058 -19.818 1.00 32.00 C ATOM 491 ND1 HIS A 28 1.827 11.685 -19.232 1.00 32.32 N ATOM 492 CD2 HIS A 28 -0.342 11.497 -19.069 1.00 14.40 C ATOM 493 CE1 HIS A 28 1.578 10.930 -18.176 1.00 40.32 C ATOM 494 NE2 HIS A 28 0.269 10.802 -18.055 1.00 60.21 N ATOM 0 H HIS A 28 0.966 14.126 -23.155 1.00 32.22 H new ATOM 0 HA HIS A 28 1.969 11.753 -22.170 1.00 34.12 H new ATOM 0 HB2 HIS A 28 1.194 13.795 -20.898 1.00 3.41 H new ATOM 0 HB3 HIS A 28 -0.461 13.280 -21.159 1.00 3.41 H new ATOM 0 HD2 HIS A 28 -1.405 11.581 -19.238 1.00 14.40 H new ATOM 0 HE1 HIS A 28 2.319 10.492 -17.523 1.00 40.32 H new ATOM 0 HE2 HIS A 28 -0.210 10.273 -17.326 1.00 60.21 H new ATOM 502 N ALA A 29 0.233 9.906 -22.098 1.00 71.04 N ATOM 503 CA ALA A 29 -0.641 8.763 -22.332 1.00 14.31 C ATOM 504 C ALA A 29 -2.055 9.043 -21.834 1.00 32.03 C ATOM 505 O ALA A 29 -2.272 9.945 -21.024 1.00 40.24 O ATOM 506 CB ALA A 29 -0.078 7.521 -21.657 1.00 51.24 C ATOM 0 H ALA A 29 1.025 9.713 -21.486 1.00 71.04 H new ATOM 0 HA ALA A 29 -0.690 8.588 -23.407 1.00 14.31 H new ATOM 0 HB1 ALA A 29 -0.741 6.675 -21.840 1.00 51.24 H new ATOM 0 HB2 ALA A 29 0.910 7.302 -22.063 1.00 51.24 H new ATOM 0 HB3 ALA A 29 0.001 7.694 -20.584 1.00 51.24 H new ATOM 512 N PHE A 30 -3.015 8.264 -22.323 1.00 3.24 N ATOM 513 CA PHE A 30 -4.409 8.430 -21.928 1.00 22.40 C ATOM 514 C PHE A 30 -4.550 8.409 -20.409 1.00 32.22 C ATOM 515 O PHE A 30 -5.422 9.071 -19.848 1.00 75.00 O ATOM 516 CB PHE A 30 -5.270 7.327 -22.547 1.00 33.23 C ATOM 517 CG PHE A 30 -6.744 7.531 -22.341 1.00 31.35 C ATOM 518 CD1 PHE A 30 -7.446 8.442 -23.113 1.00 44.11 C ATOM 519 CD2 PHE A 30 -7.428 6.811 -21.374 1.00 3.34 C ATOM 520 CE1 PHE A 30 -8.802 8.632 -22.926 1.00 61.12 C ATOM 521 CE2 PHE A 30 -8.784 6.996 -21.182 1.00 41.55 C ATOM 522 CZ PHE A 30 -9.472 7.909 -21.959 1.00 24.32 C ATOM 0 H PHE A 30 -2.853 7.512 -22.993 1.00 3.24 H new ATOM 0 HA PHE A 30 -4.752 9.398 -22.293 1.00 22.40 H new ATOM 0 HB2 PHE A 30 -5.065 7.274 -23.616 1.00 33.23 H new ATOM 0 HB3 PHE A 30 -4.981 6.367 -22.118 1.00 33.23 H new ATOM 0 HD1 PHE A 30 -6.927 9.011 -23.870 1.00 44.11 H new ATOM 0 HD2 PHE A 30 -6.895 6.097 -20.763 1.00 3.34 H new ATOM 0 HE1 PHE A 30 -9.337 9.345 -23.535 1.00 61.12 H new ATOM 0 HE2 PHE A 30 -9.305 6.428 -20.426 1.00 41.55 H new ATOM 0 HZ PHE A 30 -10.531 8.057 -21.810 1.00 24.32 H new TER 532 PHE A 30