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+ -179:sc= 0 (180deg=-0.00389) 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= -0.646 X(o=-0.65,f=-0.65) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (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=-0.072) USER MOD Single : A 28 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.662 3.214 -4.999 1.00 53.33 N ATOM 2 CA GLY A 1 -8.830 3.372 -6.178 1.00 23.44 C ATOM 3 C GLY A 1 -8.245 4.765 -6.292 1.00 51.45 C ATOM 4 O GLY A 1 -7.061 4.926 -6.589 1.00 41.24 O ATOM 0 H1 GLY A 1 -10.024 2.240 -4.958 1.00 53.33 H new ATOM 0 H2 GLY A 1 -9.098 3.410 -4.147 1.00 53.33 H new ATOM 0 H3 GLY A 1 -10.461 3.879 -5.046 1.00 53.33 H new ATOM 0 HA2 GLY A 1 -8.021 2.643 -6.148 1.00 23.44 H new ATOM 0 HA3 GLY A 1 -9.421 3.156 -7.068 1.00 23.44 H new ATOM 8 N ILE A 2 -9.076 5.775 -6.059 1.00 14.13 N ATOM 9 CA ILE A 2 -8.635 7.162 -6.138 1.00 64.14 C ATOM 10 C ILE A 2 -8.045 7.628 -4.812 1.00 11.04 C ATOM 11 O ILE A 2 -8.315 7.045 -3.762 1.00 15.05 O ATOM 12 CB ILE A 2 -9.792 8.100 -6.531 1.00 25.41 C ATOM 13 CG1 ILE A 2 -10.635 7.468 -7.640 1.00 34.32 C ATOM 14 CG2 ILE A 2 -9.251 9.451 -6.974 1.00 61.11 C ATOM 15 CD1 ILE A 2 -9.849 7.155 -8.894 1.00 32.24 C ATOM 0 H ILE A 2 -10.059 5.659 -5.814 1.00 14.13 H new ATOM 0 HA ILE A 2 -7.866 7.205 -6.910 1.00 64.14 H new ATOM 0 HB ILE A 2 -10.428 8.253 -5.659 1.00 25.41 H new ATOM 0 HG12 ILE A 2 -11.085 6.549 -7.264 1.00 34.32 H new ATOM 0 HG13 ILE A 2 -11.453 8.143 -7.893 1.00 34.32 H new ATOM 0 HG21 ILE A 2 -10.080 10.103 -7.249 1.00 61.11 H new ATOM 0 HG22 ILE A 2 -8.689 9.903 -6.157 1.00 61.11 H new ATOM 0 HG23 ILE A 2 -8.595 9.316 -7.834 1.00 61.11 H new ATOM 0 HD11 ILE A 2 -10.511 6.709 -9.637 1.00 32.24 H new ATOM 0 HD12 ILE A 2 -9.421 8.074 -9.294 1.00 32.24 H new ATOM 0 HD13 ILE A 2 -9.048 6.456 -8.656 1.00 32.24 H new ATOM 27 N ARG A 3 -7.240 8.684 -4.867 1.00 25.44 N ATOM 28 CA ARG A 3 -6.612 9.229 -3.669 1.00 41.11 C ATOM 29 C ARG A 3 -6.826 10.737 -3.582 1.00 41.41 C ATOM 30 O ARG A 3 -5.985 11.521 -4.023 1.00 5.12 O ATOM 31 CB ARG A 3 -5.115 8.914 -3.664 1.00 1.45 C ATOM 32 CG ARG A 3 -4.800 7.445 -3.893 1.00 55.23 C ATOM 33 CD ARG A 3 -3.436 7.073 -3.334 1.00 41.55 C ATOM 34 NE ARG A 3 -2.375 7.240 -4.324 1.00 52.33 N ATOM 35 CZ ARG A 3 -1.091 7.016 -4.070 1.00 42.10 C ATOM 36 NH1 ARG A 3 -0.710 6.618 -2.864 1.00 71.41 N ATOM 37 NH2 ARG A 3 -0.184 7.190 -5.023 1.00 53.02 N ATOM 0 H ARG A 3 -7.007 9.179 -5.728 1.00 25.44 H new ATOM 0 HA ARG A 3 -7.077 8.763 -2.801 1.00 41.11 H new ATOM 0 HB2 ARG A 3 -4.625 9.506 -4.437 1.00 1.45 H new ATOM 0 HB3 ARG A 3 -4.691 9.223 -2.709 1.00 1.45 H new ATOM 0 HG2 ARG A 3 -5.567 6.830 -3.423 1.00 55.23 H new ATOM 0 HG3 ARG A 3 -4.828 7.228 -4.961 1.00 55.23 H new ATOM 0 HD2 ARG A 3 -3.220 7.692 -2.463 1.00 41.55 H new ATOM 0 HD3 ARG A 3 -3.454 6.038 -2.993 1.00 41.55 H new ATOM 0 HE ARG A 3 -2.635 7.545 -5.262 1.00 52.33 H new ATOM 0 HH11 ARG A 3 -1.404 6.483 -2.129 1.00 71.41 H new ATOM 0 HH12 ARG A 3 0.277 6.447 -2.672 1.00 71.41 H new ATOM 0 HH21 ARG A 3 -0.473 7.496 -5.952 1.00 53.02 H new ATOM 0 HH22 ARG A 3 0.802 7.018 -4.826 1.00 53.02 H new ATOM 51 N CYS A 4 -7.957 11.137 -3.011 1.00 53.34 N ATOM 52 CA CYS A 4 -8.283 12.551 -2.867 1.00 35.11 C ATOM 53 C CYS A 4 -7.805 13.085 -1.520 1.00 24.20 C ATOM 54 O CYS A 4 -7.553 12.331 -0.579 1.00 43.34 O ATOM 55 CB CYS A 4 -9.792 12.764 -3.005 1.00 51.44 C ATOM 56 SG CYS A 4 -10.347 13.065 -4.714 1.00 62.03 S ATOM 0 H CYS A 4 -8.664 10.502 -2.640 1.00 53.34 H new ATOM 0 HA CYS A 4 -7.771 13.099 -3.658 1.00 35.11 H new ATOM 0 HB2 CYS A 4 -10.309 11.887 -2.616 1.00 51.44 H new ATOM 0 HB3 CYS A 4 -10.087 13.610 -2.384 1.00 51.44 H new ATOM 61 N PRO A 5 -7.676 14.416 -1.423 1.00 42.44 N ATOM 62 CA PRO A 5 -7.227 15.081 -0.196 1.00 54.44 C ATOM 63 C PRO A 5 -8.265 15.003 0.918 1.00 32.41 C ATOM 64 O PRO A 5 -8.982 15.968 1.183 1.00 42.00 O ATOM 65 CB PRO A 5 -7.023 16.534 -0.635 1.00 25.45 C ATOM 66 CG PRO A 5 -7.926 16.707 -1.806 1.00 70.23 C ATOM 67 CD PRO A 5 -7.959 15.375 -2.504 1.00 44.45 C ATOM 0 HA PRO A 5 -6.332 14.615 0.216 1.00 54.44 H new ATOM 0 HB2 PRO A 5 -7.276 17.229 0.166 1.00 25.45 H new ATOM 0 HB3 PRO A 5 -5.984 16.724 -0.905 1.00 25.45 H new ATOM 0 HG2 PRO A 5 -8.925 17.006 -1.488 1.00 70.23 H new ATOM 0 HG3 PRO A 5 -7.557 17.487 -2.472 1.00 70.23 H new ATOM 0 HD2 PRO A 5 -8.929 15.187 -2.965 1.00 44.45 H new ATOM 0 HD3 PRO A 5 -7.213 15.318 -3.297 1.00 44.45 H new ATOM 75 N LYS A 6 -8.341 13.847 1.569 1.00 22.22 N ATOM 76 CA LYS A 6 -9.290 13.641 2.657 1.00 4.50 C ATOM 77 C LYS A 6 -10.702 14.025 2.227 1.00 60.43 C ATOM 78 O LYS A 6 -11.273 14.992 2.729 1.00 12.25 O ATOM 79 CB LYS A 6 -8.878 14.462 3.882 1.00 71.42 C ATOM 80 CG LYS A 6 -7.573 14.004 4.510 1.00 33.41 C ATOM 81 CD LYS A 6 -6.591 15.153 4.655 1.00 4.45 C ATOM 82 CE LYS A 6 -5.805 15.381 3.373 1.00 30.21 C ATOM 83 NZ LYS A 6 -4.382 15.723 3.648 1.00 61.44 N ATOM 0 H LYS A 6 -7.756 13.038 1.362 1.00 22.22 H new ATOM 0 HA LYS A 6 -9.283 12.582 2.917 1.00 4.50 H new ATOM 0 HB2 LYS A 6 -8.785 15.509 3.593 1.00 71.42 H new ATOM 0 HB3 LYS A 6 -9.670 14.407 4.629 1.00 71.42 H new ATOM 0 HG2 LYS A 6 -7.772 13.569 5.489 1.00 33.41 H new ATOM 0 HG3 LYS A 6 -7.129 13.220 3.897 1.00 33.41 H new ATOM 0 HD2 LYS A 6 -7.130 16.063 4.919 1.00 4.45 H new ATOM 0 HD3 LYS A 6 -5.902 14.943 5.473 1.00 4.45 H new ATOM 0 HE2 LYS A 6 -5.850 14.484 2.755 1.00 30.21 H new ATOM 0 HE3 LYS A 6 -6.268 16.185 2.801 1.00 30.21 H new ATOM 0 HZ1 LYS A 6 -3.880 15.871 2.749 1.00 61.44 H new ATOM 0 HZ2 LYS A 6 -4.338 16.593 4.216 1.00 61.44 H new ATOM 0 HZ3 LYS A 6 -3.933 14.945 4.171 1.00 61.44 H new ATOM 97 N SER A 7 -11.260 13.259 1.295 1.00 70.25 N ATOM 98 CA SER A 7 -12.605 13.520 0.795 1.00 20.12 C ATOM 99 C SER A 7 -12.995 12.502 -0.273 1.00 0.53 C ATOM 100 O SER A 7 -12.364 12.420 -1.327 1.00 13.23 O ATOM 101 CB SER A 7 -12.693 14.936 0.223 1.00 14.01 C ATOM 102 OG SER A 7 -11.521 15.268 -0.501 1.00 31.14 O ATOM 0 H SER A 7 -10.802 12.453 0.871 1.00 70.25 H new ATOM 0 HA SER A 7 -13.300 13.429 1.629 1.00 20.12 H new ATOM 0 HB2 SER A 7 -13.562 15.014 -0.430 1.00 14.01 H new ATOM 0 HB3 SER A 7 -12.838 15.650 1.033 1.00 14.01 H new ATOM 0 HG SER A 7 -11.603 16.177 -0.857 1.00 31.14 H new ATOM 108 N TRP A 8 -14.038 11.730 0.008 1.00 11.24 N ATOM 109 CA TRP A 8 -14.513 10.717 -0.928 1.00 12.45 C ATOM 110 C TRP A 8 -15.425 11.335 -1.982 1.00 45.41 C ATOM 111 O TRP A 8 -16.615 11.027 -2.047 1.00 23.14 O ATOM 112 CB TRP A 8 -15.257 9.610 -0.179 1.00 3.24 C ATOM 113 CG TRP A 8 -14.343 8.605 0.455 1.00 73.32 C ATOM 114 CD1 TRP A 8 -13.083 8.828 0.932 1.00 53.12 C ATOM 115 CD2 TRP A 8 -14.619 7.218 0.678 1.00 61.41 C ATOM 116 NE1 TRP A 8 -12.559 7.663 1.438 1.00 0.31 N ATOM 117 CE2 TRP A 8 -13.482 6.661 1.295 1.00 24.11 C ATOM 118 CE3 TRP A 8 -15.716 6.392 0.419 1.00 52.14 C ATOM 119 CZ2 TRP A 8 -13.412 5.317 1.654 1.00 14.51 C ATOM 120 CZ3 TRP A 8 -15.646 5.059 0.775 1.00 22.12 C ATOM 121 CH2 TRP A 8 -14.501 4.532 1.388 1.00 11.33 C ATOM 0 H TRP A 8 -14.571 11.786 0.876 1.00 11.24 H new ATOM 0 HA TRP A 8 -13.646 10.287 -1.430 1.00 12.45 H new ATOM 0 HB2 TRP A 8 -15.882 10.060 0.592 1.00 3.24 H new ATOM 0 HB3 TRP A 8 -15.925 9.098 -0.872 1.00 3.24 H new ATOM 0 HD1 TRP A 8 -12.573 9.780 0.914 1.00 53.12 H new ATOM 0 HE1 TRP A 8 -11.633 7.561 1.853 1.00 0.31 H new ATOM 0 HE3 TRP A 8 -16.603 6.789 -0.051 1.00 52.14 H new ATOM 0 HZ2 TRP A 8 -12.530 4.909 2.125 1.00 14.51 H new ATOM 0 HZ3 TRP A 8 -16.488 4.412 0.578 1.00 22.12 H new ATOM 0 HH2 TRP A 8 -14.478 3.486 1.656 1.00 11.33 H new ATOM 132 N LYS A 9 -14.859 12.209 -2.808 1.00 11.53 N ATOM 133 CA LYS A 9 -15.620 12.870 -3.861 1.00 51.43 C ATOM 134 C LYS A 9 -14.940 12.695 -5.215 1.00 74.24 C ATOM 135 O LYS A 9 -15.393 11.913 -6.052 1.00 53.22 O ATOM 136 CB LYS A 9 -15.778 14.360 -3.547 1.00 62.11 C ATOM 137 CG LYS A 9 -16.842 14.652 -2.503 1.00 43.02 C ATOM 138 CD LYS A 9 -17.500 16.001 -2.741 1.00 34.44 C ATOM 139 CE LYS A 9 -17.726 16.748 -1.435 1.00 50.13 C ATOM 140 NZ LYS A 9 -18.800 17.773 -1.561 1.00 65.52 N ATOM 0 H LYS A 9 -13.875 12.476 -2.768 1.00 11.53 H new ATOM 0 HA LYS A 9 -16.606 12.408 -3.906 1.00 51.43 H new ATOM 0 HB2 LYS A 9 -14.822 14.753 -3.200 1.00 62.11 H new ATOM 0 HB3 LYS A 9 -16.026 14.892 -4.465 1.00 62.11 H new ATOM 0 HG2 LYS A 9 -17.599 13.868 -2.524 1.00 43.02 H new ATOM 0 HG3 LYS A 9 -16.393 14.635 -1.510 1.00 43.02 H new ATOM 0 HD2 LYS A 9 -16.874 16.601 -3.401 1.00 34.44 H new ATOM 0 HD3 LYS A 9 -18.454 15.858 -3.249 1.00 34.44 H new ATOM 0 HE2 LYS A 9 -17.992 16.038 -0.652 1.00 50.13 H new ATOM 0 HE3 LYS A 9 -16.798 17.230 -1.127 1.00 50.13 H new ATOM 0 HZ1 LYS A 9 -18.924 18.260 -0.650 1.00 65.52 H new ATOM 0 HZ2 LYS A 9 -18.535 18.465 -2.291 1.00 65.52 H new ATOM 0 HZ3 LYS A 9 -19.692 17.310 -1.830 1.00 65.52 H new ATOM 154 N CYS A 10 -13.850 13.426 -5.424 1.00 74.53 N ATOM 155 CA CYS A 10 -13.107 13.350 -6.676 1.00 40.22 C ATOM 156 C CYS A 10 -14.034 13.549 -7.872 1.00 42.30 C ATOM 157 O CYS A 10 -14.366 12.598 -8.579 1.00 53.15 O ATOM 158 CB CYS A 10 -12.393 12.002 -6.789 1.00 60.22 C ATOM 159 SG CYS A 10 -11.475 11.519 -5.292 1.00 21.32 S ATOM 0 H CYS A 10 -13.462 14.078 -4.742 1.00 74.53 H new ATOM 0 HA CYS A 10 -12.364 14.148 -6.677 1.00 40.22 H new ATOM 0 HB2 CYS A 10 -13.129 11.231 -7.015 1.00 60.22 H new ATOM 0 HB3 CYS A 10 -11.701 12.039 -7.630 1.00 60.22 H new ATOM 164 N LYS A 11 -14.448 14.793 -8.092 1.00 63.51 N ATOM 165 CA LYS A 11 -15.335 15.119 -9.202 1.00 63.13 C ATOM 166 C LYS A 11 -14.790 14.566 -10.515 1.00 64.51 C ATOM 167 O LYS A 11 -13.654 14.849 -10.895 1.00 0.10 O ATOM 168 CB LYS A 11 -15.513 16.635 -9.311 1.00 32.03 C ATOM 169 CG LYS A 11 -16.965 17.071 -9.404 1.00 11.30 C ATOM 170 CD LYS A 11 -17.170 18.456 -8.813 1.00 34.14 C ATOM 171 CE LYS A 11 -18.566 18.985 -9.103 1.00 75.25 C ATOM 172 NZ LYS A 11 -19.611 18.235 -8.352 1.00 52.33 N ATOM 0 H LYS A 11 -14.183 15.592 -7.516 1.00 63.51 H new ATOM 0 HA LYS A 11 -16.303 14.658 -9.008 1.00 63.13 H new ATOM 0 HB2 LYS A 11 -15.055 17.110 -8.443 1.00 32.03 H new ATOM 0 HB3 LYS A 11 -14.978 16.993 -10.190 1.00 32.03 H new ATOM 0 HG2 LYS A 11 -17.280 17.069 -10.447 1.00 11.30 H new ATOM 0 HG3 LYS A 11 -17.596 16.353 -8.879 1.00 11.30 H new ATOM 0 HD2 LYS A 11 -17.010 18.420 -7.735 1.00 34.14 H new ATOM 0 HD3 LYS A 11 -16.428 19.141 -9.223 1.00 34.14 H new ATOM 0 HE2 LYS A 11 -18.616 20.041 -8.838 1.00 75.25 H new ATOM 0 HE3 LYS A 11 -18.766 18.914 -10.172 1.00 75.25 H new ATOM 0 HZ1 LYS A 11 -20.548 18.626 -8.577 1.00 52.33 H new ATOM 0 HZ2 LYS A 11 -19.580 17.231 -8.623 1.00 52.33 H new ATOM 0 HZ3 LYS A 11 -19.435 18.323 -7.331 1.00 52.33 H new ATOM 186 N ALA A 12 -15.607 13.776 -11.204 1.00 51.10 N ATOM 187 CA ALA A 12 -15.208 13.186 -12.476 1.00 4.32 C ATOM 188 C ALA A 12 -14.673 14.249 -13.430 1.00 21.02 C ATOM 189 O ALA A 12 -13.693 14.024 -14.140 1.00 25.44 O ATOM 190 CB ALA A 12 -16.379 12.449 -13.107 1.00 15.21 C ATOM 0 H ALA A 12 -16.550 13.530 -10.902 1.00 51.10 H new ATOM 0 HA ALA A 12 -14.407 12.473 -12.282 1.00 4.32 H new ATOM 0 HB1 ALA A 12 -16.066 12.014 -14.056 1.00 15.21 H new ATOM 0 HB2 ALA A 12 -16.714 11.657 -12.437 1.00 15.21 H new ATOM 0 HB3 ALA A 12 -17.198 13.147 -13.281 1.00 15.21 H new ATOM 196 N PHE A 13 -15.324 15.408 -13.442 1.00 64.43 N ATOM 197 CA PHE A 13 -14.914 16.505 -14.311 1.00 12.00 C ATOM 198 C PHE A 13 -13.469 16.907 -14.034 1.00 44.44 C ATOM 199 O PHE A 13 -12.596 16.761 -14.891 1.00 31.43 O ATOM 200 CB PHE A 13 -15.837 17.710 -14.116 1.00 31.24 C ATOM 201 CG PHE A 13 -15.758 18.713 -15.231 1.00 25.14 C ATOM 202 CD1 PHE A 13 -14.717 19.626 -15.286 1.00 23.12 C ATOM 203 CD2 PHE A 13 -16.723 18.743 -16.224 1.00 31.42 C ATOM 204 CE1 PHE A 13 -14.642 20.550 -16.310 1.00 43.54 C ATOM 205 CE2 PHE A 13 -16.653 19.665 -17.251 1.00 71.42 C ATOM 206 CZ PHE A 13 -15.610 20.569 -17.295 1.00 13.11 C ATOM 0 H PHE A 13 -16.137 15.611 -12.860 1.00 64.43 H new ATOM 0 HA PHE A 13 -14.986 16.164 -15.344 1.00 12.00 H new ATOM 0 HB2 PHE A 13 -16.865 17.359 -14.026 1.00 31.24 H new ATOM 0 HB3 PHE A 13 -15.585 18.202 -13.177 1.00 31.24 H new ATOM 0 HD1 PHE A 13 -13.956 19.615 -14.520 1.00 23.12 H new ATOM 0 HD2 PHE A 13 -17.540 18.037 -16.195 1.00 31.42 H new ATOM 0 HE1 PHE A 13 -13.827 21.257 -16.340 1.00 43.54 H new ATOM 0 HE2 PHE A 13 -17.413 19.679 -18.018 1.00 71.42 H new ATOM 0 HZ PHE A 13 -15.551 21.289 -18.098 1.00 13.11 H new ATOM 216 N LYS A 14 -13.222 17.417 -12.832 1.00 72.51 N ATOM 217 CA LYS A 14 -11.883 17.840 -12.440 1.00 14.31 C ATOM 218 C LYS A 14 -10.894 16.685 -12.547 1.00 24.41 C ATOM 219 O LYS A 14 -9.715 16.891 -12.833 1.00 63.32 O ATOM 220 CB LYS A 14 -11.897 18.383 -11.009 1.00 43.52 C ATOM 221 CG LYS A 14 -10.628 19.126 -10.629 1.00 25.04 C ATOM 222 CD LYS A 14 -10.904 20.213 -9.604 1.00 4.24 C ATOM 223 CE LYS A 14 -9.734 21.178 -9.486 1.00 41.41 C ATOM 224 NZ LYS A 14 -10.184 22.598 -9.491 1.00 44.05 N ATOM 0 H LYS A 14 -13.933 17.547 -12.112 1.00 72.51 H new ATOM 0 HA LYS A 14 -11.565 18.631 -13.120 1.00 14.31 H new ATOM 0 HB2 LYS A 14 -12.749 19.052 -10.891 1.00 43.52 H new ATOM 0 HB3 LYS A 14 -12.044 17.555 -10.316 1.00 43.52 H new ATOM 0 HG2 LYS A 14 -9.900 18.422 -10.227 1.00 25.04 H new ATOM 0 HG3 LYS A 14 -10.184 19.569 -11.520 1.00 25.04 H new ATOM 0 HD2 LYS A 14 -11.802 20.762 -9.887 1.00 4.24 H new ATOM 0 HD3 LYS A 14 -11.101 19.758 -8.633 1.00 4.24 H new ATOM 0 HE2 LYS A 14 -9.186 20.974 -8.566 1.00 41.41 H new ATOM 0 HE3 LYS A 14 -9.042 21.013 -10.312 1.00 41.41 H new ATOM 0 HZ1 LYS A 14 -9.358 23.224 -9.409 1.00 44.05 H new ATOM 0 HZ2 LYS A 14 -10.685 22.800 -10.380 1.00 44.05 H new ATOM 0 HZ3 LYS A 14 -10.824 22.762 -8.688 1.00 44.05 H new ATOM 238 N GLN A 15 -11.382 15.470 -12.316 1.00 42.15 N ATOM 239 CA GLN A 15 -10.539 14.282 -12.388 1.00 51.32 C ATOM 240 C GLN A 15 -9.942 14.122 -13.782 1.00 43.12 C ATOM 241 O GLN A 15 -8.747 13.864 -13.930 1.00 51.12 O ATOM 242 CB GLN A 15 -11.346 13.036 -12.020 1.00 23.13 C ATOM 243 CG GLN A 15 -11.540 12.858 -10.523 1.00 33.24 C ATOM 244 CD GLN A 15 -10.339 12.224 -9.849 1.00 40.22 C ATOM 245 OE1 GLN A 15 -10.121 11.016 -9.950 1.00 53.55 O ATOM 246 NE2 GLN A 15 -9.551 13.038 -9.156 1.00 63.14 N ATOM 0 H GLN A 15 -12.356 15.283 -12.078 1.00 42.15 H new ATOM 0 HA GLN A 15 -9.723 14.402 -11.675 1.00 51.32 H new ATOM 0 HB2 GLN A 15 -12.323 13.091 -12.501 1.00 23.13 H new ATOM 0 HB3 GLN A 15 -10.843 12.156 -12.420 1.00 23.13 H new ATOM 0 HG2 GLN A 15 -11.736 13.829 -10.068 1.00 33.24 H new ATOM 0 HG3 GLN A 15 -12.420 12.239 -10.346 1.00 33.24 H new ATOM 0 HE21 GLN A 15 -9.769 14.033 -9.099 1.00 63.14 H new ATOM 0 HE22 GLN A 15 -8.727 12.668 -8.681 1.00 63.14 H new ATOM 255 N ARG A 16 -10.781 14.276 -14.801 1.00 44.34 N ATOM 256 CA ARG A 16 -10.335 14.147 -16.184 1.00 34.04 C ATOM 257 C ARG A 16 -9.496 15.352 -16.599 1.00 72.44 C ATOM 258 O ARG A 16 -8.435 15.203 -17.206 1.00 31.13 O ATOM 259 CB ARG A 16 -11.538 14.003 -17.118 1.00 32.11 C ATOM 260 CG ARG A 16 -12.353 12.743 -16.872 1.00 42.51 C ATOM 261 CD ARG A 16 -11.577 11.494 -17.259 1.00 53.02 C ATOM 262 NE ARG A 16 -12.456 10.432 -17.741 1.00 70.22 N ATOM 263 CZ ARG A 16 -13.036 10.443 -18.936 1.00 43.24 C ATOM 264 NH1 ARG A 16 -12.830 11.456 -19.767 1.00 13.22 N ATOM 265 NH2 ARG A 16 -13.822 9.440 -19.303 1.00 74.42 N ATOM 0 H ARG A 16 -11.773 14.490 -14.696 1.00 44.34 H new ATOM 0 HA ARG A 16 -9.716 13.253 -16.259 1.00 34.04 H new ATOM 0 HB2 ARG A 16 -12.185 14.873 -17.000 1.00 32.11 H new ATOM 0 HB3 ARG A 16 -11.188 14.003 -18.150 1.00 32.11 H new ATOM 0 HG2 ARG A 16 -12.632 12.688 -15.820 1.00 42.51 H new ATOM 0 HG3 ARG A 16 -13.279 12.790 -17.445 1.00 42.51 H new ATOM 0 HD2 ARG A 16 -10.851 11.743 -18.033 1.00 53.02 H new ATOM 0 HD3 ARG A 16 -11.014 11.135 -16.397 1.00 53.02 H new ATOM 0 HE ARG A 16 -12.634 9.638 -17.126 1.00 70.22 H new ATOM 0 HH11 ARG A 16 -12.225 12.229 -19.489 1.00 13.22 H new ATOM 0 HH12 ARG A 16 -13.276 11.462 -20.684 1.00 13.22 H new ATOM 0 HH21 ARG A 16 -13.982 8.659 -18.667 1.00 74.42 H new ATOM 0 HH22 ARG A 16 -14.267 9.450 -20.221 1.00 74.42 H new ATOM 279 N VAL A 17 -9.980 16.545 -16.270 1.00 5.32 N ATOM 280 CA VAL A 17 -9.274 17.776 -16.608 1.00 73.32 C ATOM 281 C VAL A 17 -7.823 17.723 -16.143 1.00 15.32 C ATOM 282 O VAL A 17 -6.917 18.169 -16.848 1.00 12.43 O ATOM 283 CB VAL A 17 -9.959 19.005 -15.982 1.00 43.30 C ATOM 284 CG1 VAL A 17 -9.288 20.287 -16.451 1.00 45.04 C ATOM 285 CG2 VAL A 17 -11.442 19.017 -16.317 1.00 74.03 C ATOM 0 H VAL A 17 -10.858 16.686 -15.770 1.00 5.32 H new ATOM 0 HA VAL A 17 -9.300 17.869 -17.694 1.00 73.32 H new ATOM 0 HB VAL A 17 -9.855 18.944 -14.899 1.00 43.30 H new ATOM 0 HG11 VAL A 17 -9.786 21.145 -15.998 1.00 45.04 H new ATOM 0 HG12 VAL A 17 -8.239 20.278 -16.155 1.00 45.04 H new ATOM 0 HG13 VAL A 17 -9.358 20.358 -17.536 1.00 45.04 H new ATOM 0 HG21 VAL A 17 -11.910 19.892 -15.866 1.00 74.03 H new ATOM 0 HG22 VAL A 17 -11.570 19.053 -17.399 1.00 74.03 H new ATOM 0 HG23 VAL A 17 -11.911 18.114 -15.926 1.00 74.03 H new ATOM 295 N LEU A 18 -7.610 17.175 -14.952 1.00 4.33 N ATOM 296 CA LEU A 18 -6.268 17.063 -14.391 1.00 5.31 C ATOM 297 C LEU A 18 -5.319 16.390 -15.378 1.00 13.11 C ATOM 298 O LEU A 18 -4.177 16.816 -15.547 1.00 65.10 O ATOM 299 CB LEU A 18 -6.305 16.273 -13.082 1.00 22.22 C ATOM 300 CG LEU A 18 -4.992 16.206 -12.300 1.00 51.15 C ATOM 301 CD1 LEU A 18 -4.740 17.514 -11.567 1.00 52.54 C ATOM 302 CD2 LEU A 18 -5.012 15.040 -11.323 1.00 12.13 C ATOM 0 H LEU A 18 -8.349 16.801 -14.356 1.00 4.33 H new ATOM 0 HA LEU A 18 -5.900 18.069 -14.190 1.00 5.31 H new ATOM 0 HB2 LEU A 18 -7.066 16.712 -12.437 1.00 22.22 H new ATOM 0 HB3 LEU A 18 -6.624 15.255 -13.304 1.00 22.22 H new ATOM 0 HG LEU A 18 -4.178 16.047 -13.007 1.00 51.15 H new ATOM 0 HD11 LEU A 18 -3.802 17.448 -11.016 1.00 52.54 H new ATOM 0 HD12 LEU A 18 -4.681 18.329 -12.288 1.00 52.54 H new ATOM 0 HD13 LEU A 18 -5.557 17.704 -10.871 1.00 52.54 H new ATOM 0 HD21 LEU A 18 -4.070 15.008 -10.776 1.00 12.13 H new ATOM 0 HD22 LEU A 18 -5.836 15.168 -10.621 1.00 12.13 H new ATOM 0 HD23 LEU A 18 -5.145 14.108 -11.872 1.00 12.13 H new ATOM 314 N LYS A 19 -5.802 15.337 -16.030 1.00 4.45 N ATOM 315 CA LYS A 19 -4.999 14.606 -17.003 1.00 55.21 C ATOM 316 C LYS A 19 -5.059 15.277 -18.372 1.00 14.55 C ATOM 317 O LYS A 19 -4.078 15.280 -19.115 1.00 55.14 O ATOM 318 CB LYS A 19 -5.486 13.159 -17.111 1.00 43.25 C ATOM 319 CG LYS A 19 -4.387 12.174 -17.472 1.00 34.21 C ATOM 320 CD LYS A 19 -4.957 10.815 -17.845 1.00 12.52 C ATOM 321 CE LYS A 19 -5.339 10.013 -16.610 1.00 44.12 C ATOM 322 NZ LYS A 19 -6.772 9.612 -16.631 1.00 34.42 N ATOM 0 H LYS A 19 -6.745 14.971 -15.902 1.00 4.45 H new ATOM 0 HA LYS A 19 -3.964 14.611 -16.661 1.00 55.21 H new ATOM 0 HB2 LYS A 19 -5.931 12.862 -16.161 1.00 43.25 H new ATOM 0 HB3 LYS A 19 -6.273 13.104 -17.863 1.00 43.25 H new ATOM 0 HG2 LYS A 19 -3.805 12.567 -18.306 1.00 34.21 H new ATOM 0 HG3 LYS A 19 -3.704 12.064 -16.630 1.00 34.21 H new ATOM 0 HD2 LYS A 19 -5.834 10.948 -18.479 1.00 12.52 H new ATOM 0 HD3 LYS A 19 -4.223 10.259 -18.429 1.00 12.52 H new ATOM 0 HE2 LYS A 19 -4.714 9.122 -16.547 1.00 44.12 H new ATOM 0 HE3 LYS A 19 -5.141 10.605 -15.717 1.00 44.12 H new ATOM 0 HZ1 LYS A 19 -6.993 9.068 -15.773 1.00 34.42 H new ATOM 0 HZ2 LYS A 19 -7.370 10.462 -16.665 1.00 34.42 H new ATOM 0 HZ3 LYS A 19 -6.956 9.026 -17.470 1.00 34.42 H new ATOM 336 N ARG A 20 -6.216 15.847 -18.696 1.00 64.32 N ATOM 337 CA ARG A 20 -6.403 16.521 -19.975 1.00 45.40 C ATOM 338 C ARG A 20 -5.313 17.566 -20.203 1.00 75.41 C ATOM 339 O ARG A 20 -4.749 17.661 -21.294 1.00 2.44 O ATOM 340 CB ARG A 20 -7.780 17.185 -20.029 1.00 43.12 C ATOM 341 CG ARG A 20 -8.355 17.280 -21.433 1.00 12.33 C ATOM 342 CD ARG A 20 -8.908 18.668 -21.715 1.00 52.42 C ATOM 343 NE ARG A 20 -10.176 18.616 -22.438 1.00 61.24 N ATOM 344 CZ ARG A 20 -10.738 19.673 -23.014 1.00 31.13 C ATOM 345 NH1 ARG A 20 -10.148 20.858 -22.951 1.00 44.30 N ATOM 346 NH2 ARG A 20 -11.893 19.545 -23.654 1.00 53.30 N ATOM 0 H ARG A 20 -7.037 15.855 -18.091 1.00 64.32 H new ATOM 0 HA ARG A 20 -6.337 15.773 -20.765 1.00 45.40 H new ATOM 0 HB2 ARG A 20 -8.470 16.623 -19.400 1.00 43.12 H new ATOM 0 HB3 ARG A 20 -7.708 18.187 -19.606 1.00 43.12 H new ATOM 0 HG2 ARG A 20 -7.580 17.041 -22.162 1.00 12.33 H new ATOM 0 HG3 ARG A 20 -9.146 16.540 -21.554 1.00 12.33 H new ATOM 0 HD2 ARG A 20 -9.049 19.200 -20.774 1.00 52.42 H new ATOM 0 HD3 ARG A 20 -8.182 19.236 -22.297 1.00 52.42 H new ATOM 0 HE ARG A 20 -10.656 17.719 -22.504 1.00 61.24 H new ATOM 0 HH11 ARG A 20 -9.260 20.960 -22.459 1.00 44.30 H new ATOM 0 HH12 ARG A 20 -10.582 21.668 -23.394 1.00 44.30 H new ATOM 0 HH21 ARG A 20 -12.350 18.635 -23.704 1.00 53.30 H new ATOM 0 HH22 ARG A 20 -12.324 20.357 -24.096 1.00 53.30 H new ATOM 360 N LEU A 21 -5.024 18.346 -19.168 1.00 42.31 N ATOM 361 CA LEU A 21 -4.003 19.384 -19.255 1.00 44.40 C ATOM 362 C LEU A 21 -2.676 18.804 -19.733 1.00 45.23 C ATOM 363 O LEU A 21 -1.913 19.468 -20.438 1.00 33.43 O ATOM 364 CB LEU A 21 -3.816 20.059 -17.895 1.00 55.50 C ATOM 365 CG LEU A 21 -3.808 21.589 -17.900 1.00 65.52 C ATOM 366 CD1 LEU A 21 -3.562 22.126 -16.499 1.00 34.33 C ATOM 367 CD2 LEU A 21 -2.755 22.112 -18.866 1.00 4.41 C ATOM 0 H LEU A 21 -5.482 18.280 -18.259 1.00 42.31 H new ATOM 0 HA LEU A 21 -4.337 20.127 -19.980 1.00 44.40 H new ATOM 0 HB2 LEU A 21 -4.613 19.722 -17.232 1.00 55.50 H new ATOM 0 HB3 LEU A 21 -2.876 19.712 -17.466 1.00 55.50 H new ATOM 0 HG LEU A 21 -4.785 21.938 -18.234 1.00 65.52 H new ATOM 0 HD11 LEU A 21 -3.560 23.216 -16.522 1.00 34.33 H new ATOM 0 HD12 LEU A 21 -4.352 21.779 -15.832 1.00 34.33 H new ATOM 0 HD13 LEU A 21 -2.598 21.769 -16.136 1.00 34.33 H new ATOM 0 HD21 LEU A 21 -2.763 23.202 -18.857 1.00 4.41 H new ATOM 0 HD22 LEU A 21 -1.772 21.754 -18.561 1.00 4.41 H new ATOM 0 HD23 LEU A 21 -2.975 21.756 -19.872 1.00 4.41 H new ATOM 379 N LEU A 22 -2.406 17.562 -19.348 1.00 71.32 N ATOM 380 CA LEU A 22 -1.172 16.890 -19.740 1.00 4.15 C ATOM 381 C LEU A 22 -1.248 16.409 -21.185 1.00 41.52 C ATOM 382 O LEU A 22 -0.413 16.770 -22.014 1.00 52.24 O ATOM 383 CB LEU A 22 -0.895 15.707 -18.811 1.00 31.44 C ATOM 384 CG LEU A 22 -0.261 16.046 -17.461 1.00 42.34 C ATOM 385 CD1 LEU A 22 -1.063 15.432 -16.325 1.00 23.33 C ATOM 386 CD2 LEU A 22 1.184 15.570 -17.416 1.00 73.31 C ATOM 0 H LEU A 22 -3.025 16.999 -18.764 1.00 71.32 H new ATOM 0 HA LEU A 22 -0.356 17.608 -19.658 1.00 4.15 H new ATOM 0 HB2 LEU A 22 -1.835 15.187 -18.628 1.00 31.44 H new ATOM 0 HB3 LEU A 22 -0.241 15.008 -19.332 1.00 31.44 H new ATOM 0 HG LEU A 22 -0.269 17.129 -17.339 1.00 42.34 H new ATOM 0 HD11 LEU A 22 -0.597 15.684 -15.373 1.00 23.33 H new ATOM 0 HD12 LEU A 22 -2.080 15.823 -16.345 1.00 23.33 H new ATOM 0 HD13 LEU A 22 -1.088 14.349 -16.441 1.00 23.33 H new ATOM 0 HD21 LEU A 22 1.619 15.820 -16.448 1.00 73.31 H new ATOM 0 HD22 LEU A 22 1.216 14.490 -17.561 1.00 73.31 H new ATOM 0 HD23 LEU A 22 1.753 16.059 -18.207 1.00 73.31 H new ATOM 398 N ALA A 23 -2.256 15.595 -21.480 1.00 42.12 N ATOM 399 CA ALA A 23 -2.444 15.069 -22.826 1.00 63.34 C ATOM 400 C ALA A 23 -2.395 16.185 -23.864 1.00 51.11 C ATOM 401 O ALA A 23 -1.828 16.017 -24.943 1.00 52.44 O ATOM 402 CB ALA A 23 -3.763 14.316 -22.919 1.00 42.14 C ATOM 0 H ALA A 23 -2.955 15.286 -20.805 1.00 42.12 H new ATOM 0 HA ALA A 23 -1.628 14.378 -23.036 1.00 63.34 H new ATOM 0 HB1 ALA A 23 -3.890 13.929 -23.930 1.00 42.14 H new ATOM 0 HB2 ALA A 23 -3.760 13.488 -22.211 1.00 42.14 H new ATOM 0 HB3 ALA A 23 -4.585 14.992 -22.683 1.00 42.14 H new ATOM 408 N MET A 24 -2.994 17.324 -23.530 1.00 64.41 N ATOM 409 CA MET A 24 -3.017 18.468 -24.434 1.00 35.20 C ATOM 410 C MET A 24 -1.680 19.202 -24.418 1.00 33.44 C ATOM 411 O MET A 24 -1.191 19.645 -25.458 1.00 20.35 O ATOM 412 CB MET A 24 -4.144 19.428 -24.046 1.00 60.34 C ATOM 413 CG MET A 24 -4.378 20.532 -25.064 1.00 11.40 C ATOM 414 SD MET A 24 -3.685 22.114 -24.544 1.00 73.21 S ATOM 415 CE MET A 24 -5.035 23.222 -24.943 1.00 45.13 C ATOM 0 H MET A 24 -3.469 17.479 -22.641 1.00 64.41 H new ATOM 0 HA MET A 24 -3.195 18.098 -25.444 1.00 35.20 H new ATOM 0 HB2 MET A 24 -5.066 18.861 -23.919 1.00 60.34 H new ATOM 0 HB3 MET A 24 -3.911 19.878 -23.081 1.00 60.34 H new ATOM 0 HG2 MET A 24 -3.936 20.242 -26.017 1.00 11.40 H new ATOM 0 HG3 MET A 24 -5.449 20.646 -25.231 1.00 11.40 H new ATOM 0 HE1 MET A 24 -4.758 24.243 -24.678 1.00 45.13 H new ATOM 0 HE2 MET A 24 -5.246 23.169 -26.011 1.00 45.13 H new ATOM 0 HE3 MET A 24 -5.923 22.930 -24.383 1.00 45.13 H new ATOM 425 N LEU A 25 -1.094 19.327 -23.232 1.00 60.02 N ATOM 426 CA LEU A 25 0.187 20.008 -23.081 1.00 24.34 C ATOM 427 C LEU A 25 1.226 19.433 -24.038 1.00 60.05 C ATOM 428 O LEU A 25 1.829 20.162 -24.826 1.00 73.05 O ATOM 429 CB LEU A 25 0.684 19.886 -21.639 1.00 2.41 C ATOM 430 CG LEU A 25 2.146 20.264 -21.399 1.00 3.42 C ATOM 431 CD1 LEU A 25 2.441 21.645 -21.965 1.00 34.11 C ATOM 432 CD2 LEU A 25 2.473 20.214 -19.913 1.00 41.24 C ATOM 0 H LEU A 25 -1.485 18.966 -22.362 1.00 60.02 H new ATOM 0 HA LEU A 25 0.041 21.061 -23.322 1.00 24.34 H new ATOM 0 HB2 LEU A 25 0.058 20.515 -21.006 1.00 2.41 H new ATOM 0 HB3 LEU A 25 0.537 18.857 -21.311 1.00 2.41 H new ATOM 0 HG LEU A 25 2.777 19.540 -21.915 1.00 3.42 H new ATOM 0 HD11 LEU A 25 3.486 21.897 -21.785 1.00 34.11 H new ATOM 0 HD12 LEU A 25 2.247 21.648 -23.038 1.00 34.11 H new ATOM 0 HD13 LEU A 25 1.801 22.382 -21.479 1.00 34.11 H new ATOM 0 HD21 LEU A 25 3.518 20.486 -19.761 1.00 41.24 H new ATOM 0 HD22 LEU A 25 1.834 20.915 -19.376 1.00 41.24 H new ATOM 0 HD23 LEU A 25 2.302 19.205 -19.537 1.00 41.24 H new ATOM 444 N ARG A 26 1.428 18.121 -23.966 1.00 44.52 N ATOM 445 CA ARG A 26 2.393 17.449 -24.828 1.00 23.35 C ATOM 446 C ARG A 26 1.737 16.298 -25.584 1.00 73.40 C ATOM 447 O ARG A 26 1.438 16.414 -26.772 1.00 15.50 O ATOM 448 CB ARG A 26 3.569 16.925 -24.001 1.00 31.14 C ATOM 449 CG ARG A 26 4.724 17.907 -23.893 1.00 53.35 C ATOM 450 CD ARG A 26 6.043 17.192 -23.648 1.00 71.32 C ATOM 451 NE ARG A 26 6.695 17.650 -22.424 1.00 40.15 N ATOM 452 CZ ARG A 26 7.242 18.853 -22.289 1.00 53.24 C ATOM 453 NH1 ARG A 26 7.214 19.714 -23.297 1.00 43.41 N ATOM 454 NH2 ARG A 26 7.817 19.197 -21.144 1.00 51.12 N ATOM 0 H ARG A 26 0.937 17.503 -23.320 1.00 44.52 H new ATOM 0 HA ARG A 26 2.762 18.174 -25.553 1.00 23.35 H new ATOM 0 HB2 ARG A 26 3.217 16.680 -22.999 1.00 31.14 H new ATOM 0 HB3 ARG A 26 3.931 15.999 -24.447 1.00 31.14 H new ATOM 0 HG2 ARG A 26 4.792 18.493 -24.810 1.00 53.35 H new ATOM 0 HG3 ARG A 26 4.532 18.608 -23.080 1.00 53.35 H new ATOM 0 HD2 ARG A 26 5.867 16.118 -23.585 1.00 71.32 H new ATOM 0 HD3 ARG A 26 6.708 17.357 -24.496 1.00 71.32 H new ATOM 0 HE ARG A 26 6.732 17.011 -21.630 1.00 40.15 H new ATOM 0 HH11 ARG A 26 6.772 19.453 -24.178 1.00 43.41 H new ATOM 0 HH12 ARG A 26 7.635 20.637 -23.191 1.00 43.41 H new ATOM 0 HH21 ARG A 26 7.839 18.537 -20.366 1.00 51.12 H new ATOM 0 HH22 ARG A 26 8.237 20.121 -21.041 1.00 51.12 H new ATOM 468 N GLN A 27 1.517 15.187 -24.887 1.00 51.42 N ATOM 469 CA GLN A 27 0.897 14.015 -25.494 1.00 42.30 C ATOM 470 C GLN A 27 0.765 12.883 -24.480 1.00 54.44 C ATOM 471 O GLN A 27 0.884 11.708 -24.828 1.00 4.03 O ATOM 472 CB GLN A 27 1.716 13.545 -26.697 1.00 71.14 C ATOM 473 CG GLN A 27 0.872 13.230 -27.922 1.00 32.42 C ATOM 474 CD GLN A 27 1.384 12.027 -28.689 1.00 75.34 C ATOM 475 OE1 GLN A 27 2.591 11.842 -28.844 1.00 21.03 O ATOM 476 NE2 GLN A 27 0.465 11.200 -29.176 1.00 22.13 N ATOM 0 H GLN A 27 1.759 15.074 -23.902 1.00 51.42 H new ATOM 0 HA GLN A 27 -0.101 14.296 -25.830 1.00 42.30 H new ATOM 0 HB2 GLN A 27 2.442 14.316 -26.955 1.00 71.14 H new ATOM 0 HB3 GLN A 27 2.281 12.656 -26.417 1.00 71.14 H new ATOM 0 HG2 GLN A 27 -0.157 13.048 -27.613 1.00 32.42 H new ATOM 0 HG3 GLN A 27 0.858 14.098 -28.582 1.00 32.42 H new ATOM 0 HE21 GLN A 27 -0.525 11.391 -29.024 1.00 22.13 H new ATOM 0 HE22 GLN A 27 0.750 10.374 -29.702 1.00 22.13 H new ATOM 485 N HIS A 28 0.517 13.245 -23.226 1.00 0.35 N ATOM 486 CA HIS A 28 0.368 12.260 -22.161 1.00 31.41 C ATOM 487 C HIS A 28 -0.650 11.191 -22.549 1.00 24.14 C ATOM 488 O HIS A 28 -1.625 11.472 -23.244 1.00 41.13 O ATOM 489 CB HIS A 28 -0.062 12.942 -20.862 1.00 24.12 C ATOM 490 CG HIS A 28 -0.051 12.029 -19.674 1.00 54.42 C ATOM 491 ND1 HIS A 28 1.104 11.661 -19.018 1.00 61.43 N ATOM 492 CD2 HIS A 28 -1.065 11.412 -19.023 1.00 70.14 C ATOM 493 CE1 HIS A 28 0.801 10.854 -18.017 1.00 0.33 C ATOM 494 NE2 HIS A 28 -0.509 10.688 -17.998 1.00 31.33 N ATOM 0 H HIS A 28 0.415 14.213 -22.922 1.00 0.35 H new ATOM 0 HA HIS A 28 1.334 11.779 -22.007 1.00 31.41 H new ATOM 0 HB2 HIS A 28 0.600 13.786 -20.668 1.00 24.12 H new ATOM 0 HB3 HIS A 28 -1.066 13.347 -20.989 1.00 24.12 H new ATOM 0 HD2 HIS A 28 -2.116 11.477 -19.265 1.00 70.14 H new ATOM 0 HE1 HIS A 28 1.505 10.406 -17.331 1.00 0.33 H new ATOM 0 HE2 HIS A 28 -1.024 10.115 -17.330 1.00 31.33 H new ATOM 502 N ALA A 29 -0.415 9.964 -22.094 1.00 44.31 N ATOM 503 CA ALA A 29 -1.311 8.854 -22.392 1.00 40.34 C ATOM 504 C ALA A 29 -1.352 7.857 -21.240 1.00 24.50 C ATOM 505 O ALA A 29 -0.480 7.861 -20.371 1.00 2.04 O ATOM 506 CB ALA A 29 -0.884 8.162 -23.678 1.00 23.40 C ATOM 0 H ALA A 29 0.389 9.714 -21.518 1.00 44.31 H new ATOM 0 HA ALA A 29 -2.316 9.256 -22.525 1.00 40.34 H new ATOM 0 HB1 ALA A 29 -1.562 7.335 -23.889 1.00 23.40 H new ATOM 0 HB2 ALA A 29 -0.914 8.875 -24.502 1.00 23.40 H new ATOM 0 HB3 ALA A 29 0.131 7.780 -23.566 1.00 23.40 H new ATOM 512 N PHE A 30 -2.370 7.002 -21.239 1.00 3.44 N ATOM 513 CA PHE A 30 -2.525 5.999 -20.191 1.00 43.54 C ATOM 514 C PHE A 30 -1.291 5.105 -20.108 1.00 10.44 C ATOM 515 O PHE A 30 -0.682 4.970 -19.047 1.00 42.13 O ATOM 516 CB PHE A 30 -3.769 5.148 -20.452 1.00 21.24 C ATOM 517 CG PHE A 30 -3.928 4.008 -19.486 1.00 41.13 C ATOM 518 CD1 PHE A 30 -3.766 4.208 -18.125 1.00 4.31 C ATOM 519 CD2 PHE A 30 -4.240 2.737 -19.940 1.00 72.22 C ATOM 520 CE1 PHE A 30 -3.911 3.161 -17.235 1.00 4.13 C ATOM 521 CE2 PHE A 30 -4.387 1.686 -19.055 1.00 22.34 C ATOM 522 CZ PHE A 30 -4.223 1.899 -17.700 1.00 22.41 C ATOM 0 H PHE A 30 -3.099 6.984 -21.952 1.00 3.44 H new ATOM 0 HA PHE A 30 -2.641 6.517 -19.239 1.00 43.54 H new ATOM 0 HB2 PHE A 30 -4.652 5.784 -20.400 1.00 21.24 H new ATOM 0 HB3 PHE A 30 -3.722 4.751 -21.466 1.00 21.24 H new ATOM 0 HD1 PHE A 30 -3.524 5.193 -17.755 1.00 4.31 H new ATOM 0 HD2 PHE A 30 -4.370 2.565 -20.998 1.00 72.22 H new ATOM 0 HE1 PHE A 30 -3.780 3.330 -16.176 1.00 4.13 H new ATOM 0 HE2 PHE A 30 -4.630 0.700 -19.422 1.00 22.34 H new ATOM 0 HZ PHE A 30 -4.339 1.080 -17.006 1.00 22.41 H new TER 532 PHE A 30