USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=1 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= 0.152 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= -0.132 X(o=-0.13,f=-0.45) 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) USER MOD Single : A 28 HIS : no HD1:sc= -0.0694 X(o=-0.069,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.790 2.635 -8.534 1.00 34.35 N ATOM 2 CA GLY A 1 -6.795 3.656 -8.300 1.00 72.44 C ATOM 3 C GLY A 1 -6.439 4.566 -7.142 1.00 20.33 C ATOM 4 O GLY A 1 -6.180 4.097 -6.033 1.00 12.12 O ATOM 0 H1 GLY A 1 -6.080 2.039 -9.336 1.00 34.35 H new ATOM 0 H2 GLY A 1 -4.879 3.088 -8.751 1.00 34.35 H new ATOM 0 H3 GLY A 1 -5.689 2.045 -7.683 1.00 34.35 H new ATOM 0 HA2 GLY A 1 -6.918 4.254 -9.203 1.00 72.44 H new ATOM 0 HA3 GLY A 1 -7.754 3.178 -8.101 1.00 72.44 H new ATOM 8 N ILE A 2 -6.424 5.869 -7.398 1.00 41.34 N ATOM 9 CA ILE A 2 -6.096 6.847 -6.368 1.00 20.52 C ATOM 10 C ILE A 2 -7.335 7.242 -5.571 1.00 25.41 C ATOM 11 O ILE A 2 -8.463 7.073 -6.034 1.00 2.32 O ATOM 12 CB ILE A 2 -5.464 8.113 -6.974 1.00 43.30 C ATOM 13 CG1 ILE A 2 -4.457 7.736 -8.063 1.00 53.32 C ATOM 14 CG2 ILE A 2 -4.792 8.941 -5.889 1.00 13.43 C ATOM 15 CD1 ILE A 2 -5.002 7.885 -9.467 1.00 2.24 C ATOM 0 H ILE A 2 -6.635 6.273 -8.311 1.00 41.34 H new ATOM 0 HA ILE A 2 -5.374 6.374 -5.702 1.00 20.52 H new ATOM 0 HB ILE A 2 -6.253 8.714 -7.427 1.00 43.30 H new ATOM 0 HG12 ILE A 2 -3.570 8.360 -7.958 1.00 53.32 H new ATOM 0 HG13 ILE A 2 -4.140 6.704 -7.912 1.00 53.32 H new ATOM 0 HG21 ILE A 2 -4.350 9.833 -6.333 1.00 13.43 H new ATOM 0 HG22 ILE A 2 -5.532 9.235 -5.145 1.00 13.43 H new ATOM 0 HG23 ILE A 2 -4.012 8.349 -5.410 1.00 13.43 H new ATOM 0 HD11 ILE A 2 -4.235 7.601 -10.187 1.00 2.24 H new ATOM 0 HD12 ILE A 2 -5.872 7.240 -9.590 1.00 2.24 H new ATOM 0 HD13 ILE A 2 -5.292 8.922 -9.636 1.00 2.24 H new ATOM 27 N ARG A 3 -7.116 7.769 -4.371 1.00 1.50 N ATOM 28 CA ARG A 3 -8.214 8.190 -3.509 1.00 73.44 C ATOM 29 C ARG A 3 -8.179 9.698 -3.280 1.00 73.22 C ATOM 30 O ARG A 3 -7.222 10.372 -3.661 1.00 52.41 O ATOM 31 CB ARG A 3 -8.147 7.457 -2.168 1.00 12.41 C ATOM 32 CG ARG A 3 -8.123 5.943 -2.301 1.00 3.51 C ATOM 33 CD ARG A 3 -8.942 5.275 -1.208 1.00 23.12 C ATOM 34 NE ARG A 3 -8.256 4.117 -0.641 1.00 60.31 N ATOM 35 CZ ARG A 3 -8.776 3.347 0.308 1.00 30.42 C ATOM 36 NH1 ARG A 3 -9.981 3.610 0.794 1.00 52.11 N ATOM 37 NH2 ARG A 3 -8.090 2.310 0.773 1.00 14.11 N ATOM 0 H ARG A 3 -6.188 7.915 -3.973 1.00 1.50 H new ATOM 0 HA ARG A 3 -9.151 7.938 -4.007 1.00 73.44 H new ATOM 0 HB2 ARG A 3 -7.255 7.780 -1.631 1.00 12.41 H new ATOM 0 HB3 ARG A 3 -9.006 7.746 -1.562 1.00 12.41 H new ATOM 0 HG2 ARG A 3 -8.514 5.656 -3.277 1.00 3.51 H new ATOM 0 HG3 ARG A 3 -7.093 5.589 -2.254 1.00 3.51 H new ATOM 0 HD2 ARG A 3 -9.149 5.997 -0.418 1.00 23.12 H new ATOM 0 HD3 ARG A 3 -9.904 4.963 -1.615 1.00 23.12 H new ATOM 0 HE ARG A 3 -7.327 3.887 -0.993 1.00 60.31 H new ATOM 0 HH11 ARG A 3 -10.512 4.406 0.439 1.00 52.11 H new ATOM 0 HH12 ARG A 3 -10.378 3.017 1.523 1.00 52.11 H new ATOM 0 HH21 ARG A 3 -7.163 2.104 0.401 1.00 14.11 H new ATOM 0 HH22 ARG A 3 -8.490 1.719 1.502 1.00 14.11 H new ATOM 51 N CYS A 4 -9.229 10.221 -2.656 1.00 33.42 N ATOM 52 CA CYS A 4 -9.320 11.649 -2.376 1.00 74.53 C ATOM 53 C CYS A 4 -8.894 11.950 -0.942 1.00 54.33 C ATOM 54 O CYS A 4 -8.871 11.074 -0.078 1.00 14.13 O ATOM 55 CB CYS A 4 -10.748 12.145 -2.611 1.00 52.40 C ATOM 56 SG CYS A 4 -11.032 12.834 -4.274 1.00 30.33 S ATOM 0 H CYS A 4 -10.029 9.677 -2.334 1.00 33.42 H new ATOM 0 HA CYS A 4 -8.645 12.171 -3.054 1.00 74.53 H new ATOM 0 HB2 CYS A 4 -11.440 11.318 -2.449 1.00 52.40 H new ATOM 0 HB3 CYS A 4 -10.983 12.908 -1.868 1.00 52.40 H new ATOM 61 N PRO A 5 -8.549 13.220 -0.683 1.00 1.04 N ATOM 62 CA PRO A 5 -8.118 13.667 0.645 1.00 12.52 C ATOM 63 C PRO A 5 -9.261 13.669 1.655 1.00 25.43 C ATOM 64 O PRO A 5 -9.824 14.717 1.970 1.00 54.14 O ATOM 65 CB PRO A 5 -7.624 15.094 0.396 1.00 43.44 C ATOM 66 CG PRO A 5 -8.362 15.544 -0.818 1.00 3.32 C ATOM 67 CD PRO A 5 -8.553 14.317 -1.665 1.00 64.22 C ATOM 0 HA PRO A 5 -7.362 13.007 1.071 1.00 12.52 H new ATOM 0 HB2 PRO A 5 -7.833 15.740 1.249 1.00 43.44 H new ATOM 0 HB3 PRO A 5 -6.546 15.117 0.235 1.00 43.44 H new ATOM 0 HG2 PRO A 5 -9.321 15.986 -0.550 1.00 3.32 H new ATOM 0 HG3 PRO A 5 -7.799 16.306 -1.357 1.00 3.32 H new ATOM 0 HD2 PRO A 5 -9.490 14.355 -2.221 1.00 64.22 H new ATOM 0 HD3 PRO A 5 -7.752 14.205 -2.396 1.00 64.22 H new ATOM 75 N LYS A 6 -9.598 12.487 2.162 1.00 45.43 N ATOM 76 CA LYS A 6 -10.672 12.351 3.138 1.00 2.32 C ATOM 77 C LYS A 6 -11.947 13.024 2.641 1.00 34.11 C ATOM 78 O LYS A 6 -12.398 14.018 3.210 1.00 75.10 O ATOM 79 CB LYS A 6 -10.251 12.959 4.478 1.00 1.20 C ATOM 80 CG LYS A 6 -9.214 12.135 5.221 1.00 31.32 C ATOM 81 CD LYS A 6 -9.770 11.580 6.522 1.00 54.40 C ATOM 82 CE LYS A 6 -10.530 10.282 6.295 1.00 52.50 C ATOM 83 NZ LYS A 6 -11.082 9.734 7.565 1.00 71.45 N ATOM 0 H LYS A 6 -9.142 11.609 1.912 1.00 45.43 H new ATOM 0 HA LYS A 6 -10.873 11.288 3.275 1.00 2.32 H new ATOM 0 HB2 LYS A 6 -9.852 13.959 4.305 1.00 1.20 H new ATOM 0 HB3 LYS A 6 -11.133 13.073 5.109 1.00 1.20 H new ATOM 0 HG2 LYS A 6 -8.879 11.314 4.588 1.00 31.32 H new ATOM 0 HG3 LYS A 6 -8.340 12.752 5.431 1.00 31.32 H new ATOM 0 HD2 LYS A 6 -8.954 11.407 7.223 1.00 54.40 H new ATOM 0 HD3 LYS A 6 -10.432 12.315 6.979 1.00 54.40 H new ATOM 0 HE2 LYS A 6 -11.343 10.456 5.590 1.00 52.50 H new ATOM 0 HE3 LYS A 6 -9.866 9.547 5.840 1.00 52.50 H new ATOM 0 HZ1 LYS A 6 -11.593 8.850 7.368 1.00 71.45 H new ATOM 0 HZ2 LYS A 6 -10.304 9.544 8.228 1.00 71.45 H new ATOM 0 HZ3 LYS A 6 -11.735 10.425 7.986 1.00 71.45 H new ATOM 97 N SER A 7 -12.525 12.474 1.577 1.00 2.44 N ATOM 98 CA SER A 7 -13.748 13.023 1.003 1.00 45.04 C ATOM 99 C SER A 7 -14.188 12.212 -0.212 1.00 40.35 C ATOM 100 O SER A 7 -13.473 12.133 -1.211 1.00 71.15 O ATOM 101 CB SER A 7 -13.538 14.485 0.605 1.00 0.53 C ATOM 102 OG SER A 7 -12.258 14.679 0.030 1.00 45.20 O ATOM 0 H SER A 7 -12.166 11.649 1.096 1.00 2.44 H new ATOM 0 HA SER A 7 -14.532 12.969 1.759 1.00 45.04 H new ATOM 0 HB2 SER A 7 -14.308 14.786 -0.105 1.00 0.53 H new ATOM 0 HB3 SER A 7 -13.646 15.123 1.482 1.00 0.53 H new ATOM 0 HG SER A 7 -11.598 14.817 0.741 1.00 45.20 H new ATOM 108 N TRP A 8 -15.369 11.612 -0.119 1.00 0.35 N ATOM 109 CA TRP A 8 -15.906 10.807 -1.210 1.00 21.03 C ATOM 110 C TRP A 8 -16.589 11.687 -2.251 1.00 30.04 C ATOM 111 O TRP A 8 -17.801 11.601 -2.453 1.00 25.14 O ATOM 112 CB TRP A 8 -16.895 9.773 -0.669 1.00 53.41 C ATOM 113 CG TRP A 8 -16.231 8.560 -0.093 1.00 22.23 C ATOM 114 CD1 TRP A 8 -15.013 8.507 0.524 1.00 54.01 C ATOM 115 CD2 TRP A 8 -16.747 7.224 -0.081 1.00 42.34 C ATOM 116 NE1 TRP A 8 -14.741 7.219 0.918 1.00 55.02 N ATOM 117 CE2 TRP A 8 -15.789 6.413 0.559 1.00 55.30 C ATOM 118 CE3 TRP A 8 -17.925 6.635 -0.548 1.00 1.12 C ATOM 119 CZ2 TRP A 8 -15.976 5.046 0.742 1.00 63.30 C ATOM 120 CZ3 TRP A 8 -18.108 5.278 -0.366 1.00 31.43 C ATOM 121 CH2 TRP A 8 -17.138 4.495 0.275 1.00 13.13 C ATOM 0 H TRP A 8 -15.973 11.668 0.701 1.00 0.35 H new ATOM 0 HA TRP A 8 -15.075 10.289 -1.689 1.00 21.03 H new ATOM 0 HB2 TRP A 8 -17.513 10.239 0.099 1.00 53.41 H new ATOM 0 HB3 TRP A 8 -17.564 9.465 -1.473 1.00 53.41 H new ATOM 0 HD1 TRP A 8 -14.360 9.353 0.679 1.00 54.01 H new ATOM 0 HE1 TRP A 8 -13.896 6.913 1.400 1.00 55.02 H new ATOM 0 HE3 TRP A 8 -18.679 7.230 -1.042 1.00 1.12 H new ATOM 0 HZ2 TRP A 8 -15.230 4.441 1.236 1.00 63.30 H new ATOM 0 HZ3 TRP A 8 -19.014 4.812 -0.724 1.00 31.43 H new ATOM 0 HH2 TRP A 8 -17.311 3.437 0.403 1.00 13.13 H new ATOM 132 N LYS A 9 -15.805 12.533 -2.910 1.00 12.52 N ATOM 133 CA LYS A 9 -16.334 13.429 -3.932 1.00 21.12 C ATOM 134 C LYS A 9 -15.544 13.299 -5.230 1.00 74.14 C ATOM 135 O LYS A 9 -16.018 12.706 -6.200 1.00 62.40 O ATOM 136 CB LYS A 9 -16.293 14.878 -3.441 1.00 21.35 C ATOM 137 CG LYS A 9 -17.395 15.216 -2.452 1.00 10.04 C ATOM 138 CD LYS A 9 -17.832 16.666 -2.578 1.00 72.24 C ATOM 139 CE LYS A 9 -19.340 16.781 -2.743 1.00 62.13 C ATOM 140 NZ LYS A 9 -19.844 18.117 -2.320 1.00 63.12 N ATOM 0 H LYS A 9 -14.800 12.617 -2.755 1.00 12.52 H new ATOM 0 HA LYS A 9 -17.369 13.147 -4.126 1.00 21.12 H new ATOM 0 HB2 LYS A 9 -15.326 15.067 -2.974 1.00 21.35 H new ATOM 0 HB3 LYS A 9 -16.369 15.546 -4.299 1.00 21.35 H new ATOM 0 HG2 LYS A 9 -18.250 14.561 -2.621 1.00 10.04 H new ATOM 0 HG3 LYS A 9 -17.045 15.027 -1.437 1.00 10.04 H new ATOM 0 HD2 LYS A 9 -17.518 17.220 -1.693 1.00 72.24 H new ATOM 0 HD3 LYS A 9 -17.335 17.124 -3.433 1.00 72.24 H new ATOM 0 HE2 LYS A 9 -19.606 16.606 -3.786 1.00 62.13 H new ATOM 0 HE3 LYS A 9 -19.830 16.005 -2.155 1.00 62.13 H new ATOM 0 HZ1 LYS A 9 -20.875 18.155 -2.448 1.00 63.12 H new ATOM 0 HZ2 LYS A 9 -19.613 18.274 -1.318 1.00 63.12 H new ATOM 0 HZ3 LYS A 9 -19.396 18.856 -2.898 1.00 63.12 H new ATOM 154 N CYS A 10 -14.338 13.856 -5.242 1.00 60.14 N ATOM 155 CA CYS A 10 -13.482 13.802 -6.421 1.00 63.41 C ATOM 156 C CYS A 10 -14.229 14.289 -7.659 1.00 42.30 C ATOM 157 O CYS A 10 -14.711 13.490 -8.462 1.00 41.43 O ATOM 158 CB CYS A 10 -12.977 12.375 -6.645 1.00 73.35 C ATOM 159 SG CYS A 10 -12.317 11.575 -5.148 1.00 4.53 S ATOM 0 H CYS A 10 -13.931 14.350 -4.448 1.00 60.14 H new ATOM 0 HA CYS A 10 -12.630 14.460 -6.251 1.00 63.41 H new ATOM 0 HB2 CYS A 10 -13.794 11.769 -7.037 1.00 73.35 H new ATOM 0 HB3 CYS A 10 -12.199 12.392 -7.408 1.00 73.35 H new ATOM 164 N LYS A 11 -14.321 15.607 -7.807 1.00 22.41 N ATOM 165 CA LYS A 11 -15.007 16.203 -8.947 1.00 31.12 C ATOM 166 C LYS A 11 -14.494 15.617 -10.258 1.00 43.33 C ATOM 167 O LYS A 11 -13.320 15.766 -10.598 1.00 54.11 O ATOM 168 CB LYS A 11 -14.817 17.721 -8.945 1.00 54.52 C ATOM 169 CG LYS A 11 -16.119 18.497 -8.835 1.00 23.04 C ATOM 170 CD LYS A 11 -16.723 18.770 -10.202 1.00 32.52 C ATOM 171 CE LYS A 11 -18.118 19.365 -10.086 1.00 31.22 C ATOM 172 NZ LYS A 11 -18.482 20.165 -11.288 1.00 64.41 N ATOM 0 H LYS A 11 -13.929 16.282 -7.151 1.00 22.41 H new ATOM 0 HA LYS A 11 -16.069 15.976 -8.860 1.00 31.12 H new ATOM 0 HB2 LYS A 11 -14.168 17.996 -8.114 1.00 54.52 H new ATOM 0 HB3 LYS A 11 -14.304 18.016 -9.861 1.00 54.52 H new ATOM 0 HG2 LYS A 11 -16.829 17.934 -8.229 1.00 23.04 H new ATOM 0 HG3 LYS A 11 -15.939 19.441 -8.321 1.00 23.04 H new ATOM 0 HD2 LYS A 11 -16.079 19.454 -10.755 1.00 32.52 H new ATOM 0 HD3 LYS A 11 -16.768 17.843 -10.773 1.00 32.52 H new ATOM 0 HE2 LYS A 11 -18.844 18.564 -9.950 1.00 31.22 H new ATOM 0 HE3 LYS A 11 -18.171 19.997 -9.200 1.00 31.22 H new ATOM 0 HZ1 LYS A 11 -19.440 20.553 -11.170 1.00 64.41 H new ATOM 0 HZ2 LYS A 11 -17.804 20.945 -11.404 1.00 64.41 H new ATOM 0 HZ3 LYS A 11 -18.457 19.556 -12.131 1.00 64.41 H new ATOM 186 N ALA A 12 -15.381 14.952 -10.992 1.00 4.45 N ATOM 187 CA ALA A 12 -15.017 14.348 -12.267 1.00 74.22 C ATOM 188 C ALA A 12 -14.326 15.358 -13.176 1.00 64.02 C ATOM 189 O ALA A 12 -13.363 15.028 -13.869 1.00 23.33 O ATOM 190 CB ALA A 12 -16.251 13.778 -12.951 1.00 71.52 C ATOM 0 H ALA A 12 -16.356 14.818 -10.725 1.00 4.45 H new ATOM 0 HA ALA A 12 -14.316 13.537 -12.070 1.00 74.22 H new ATOM 0 HB1 ALA A 12 -15.965 13.330 -13.903 1.00 71.52 H new ATOM 0 HB2 ALA A 12 -16.702 13.018 -12.313 1.00 71.52 H new ATOM 0 HB3 ALA A 12 -16.971 14.577 -13.128 1.00 71.52 H new ATOM 196 N PHE A 13 -14.823 16.590 -13.170 1.00 41.30 N ATOM 197 CA PHE A 13 -14.253 17.649 -13.996 1.00 33.32 C ATOM 198 C PHE A 13 -12.780 17.865 -13.663 1.00 62.42 C ATOM 199 O PHE A 13 -11.902 17.626 -14.493 1.00 53.02 O ATOM 200 CB PHE A 13 -15.029 18.953 -13.797 1.00 61.34 C ATOM 201 CG PHE A 13 -14.807 19.955 -14.894 1.00 3.02 C ATOM 202 CD1 PHE A 13 -15.555 19.904 -16.059 1.00 3.21 C ATOM 203 CD2 PHE A 13 -13.849 20.948 -14.759 1.00 75.33 C ATOM 204 CE1 PHE A 13 -15.353 20.825 -17.070 1.00 11.33 C ATOM 205 CE2 PHE A 13 -13.644 21.872 -15.766 1.00 63.33 C ATOM 206 CZ PHE A 13 -14.395 21.810 -16.923 1.00 75.34 C ATOM 0 H PHE A 13 -15.619 16.880 -12.603 1.00 41.30 H new ATOM 0 HA PHE A 13 -14.330 17.343 -15.039 1.00 33.32 H new ATOM 0 HB2 PHE A 13 -16.093 18.727 -13.732 1.00 61.34 H new ATOM 0 HB3 PHE A 13 -14.739 19.398 -12.845 1.00 61.34 H new ATOM 0 HD1 PHE A 13 -16.305 19.136 -16.179 1.00 3.21 H new ATOM 0 HD2 PHE A 13 -13.257 21.000 -13.857 1.00 75.33 H new ATOM 0 HE1 PHE A 13 -15.943 20.775 -17.973 1.00 11.33 H new ATOM 0 HE2 PHE A 13 -12.896 22.643 -15.648 1.00 63.33 H new ATOM 0 HZ PHE A 13 -14.234 22.530 -17.712 1.00 75.34 H new ATOM 216 N LYS A 14 -12.515 18.319 -12.443 1.00 34.53 N ATOM 217 CA LYS A 14 -11.149 18.567 -11.998 1.00 34.15 C ATOM 218 C LYS A 14 -10.307 17.298 -12.092 1.00 14.53 C ATOM 219 O LYS A 14 -9.093 17.362 -12.283 1.00 54.21 O ATOM 220 CB LYS A 14 -11.147 19.088 -10.559 1.00 22.25 C ATOM 221 CG LYS A 14 -9.806 19.650 -10.118 1.00 15.23 C ATOM 222 CD LYS A 14 -9.856 21.162 -9.975 1.00 41.24 C ATOM 223 CE LYS A 14 -8.741 21.674 -9.076 1.00 15.04 C ATOM 224 NZ LYS A 14 -8.029 22.834 -9.680 1.00 33.12 N ATOM 0 H LYS A 14 -13.229 18.523 -11.744 1.00 34.53 H new ATOM 0 HA LYS A 14 -10.711 19.321 -12.652 1.00 34.15 H new ATOM 0 HB2 LYS A 14 -11.907 19.864 -10.461 1.00 22.25 H new ATOM 0 HB3 LYS A 14 -11.431 18.278 -9.888 1.00 22.25 H new ATOM 0 HG2 LYS A 14 -9.518 19.203 -9.167 1.00 15.23 H new ATOM 0 HG3 LYS A 14 -9.040 19.377 -10.843 1.00 15.23 H new ATOM 0 HD2 LYS A 14 -9.773 21.624 -10.959 1.00 41.24 H new ATOM 0 HD3 LYS A 14 -10.821 21.458 -9.564 1.00 41.24 H new ATOM 0 HE2 LYS A 14 -9.157 21.966 -8.112 1.00 15.04 H new ATOM 0 HE3 LYS A 14 -8.030 20.870 -8.886 1.00 15.04 H new ATOM 0 HZ1 LYS A 14 -7.277 23.153 -9.036 1.00 33.12 H new ATOM 0 HZ2 LYS A 14 -7.610 22.549 -10.588 1.00 33.12 H new ATOM 0 HZ3 LYS A 14 -8.702 23.611 -9.838 1.00 33.12 H new ATOM 238 N GLN A 15 -10.960 16.149 -11.957 1.00 74.33 N ATOM 239 CA GLN A 15 -10.271 14.866 -12.028 1.00 44.12 C ATOM 240 C GLN A 15 -9.656 14.654 -13.408 1.00 3.33 C ATOM 241 O GLN A 15 -8.512 14.214 -13.527 1.00 51.33 O ATOM 242 CB GLN A 15 -11.237 13.725 -11.707 1.00 31.20 C ATOM 243 CG GLN A 15 -11.481 13.535 -10.219 1.00 23.35 C ATOM 244 CD GLN A 15 -10.380 12.741 -9.544 1.00 23.33 C ATOM 245 OE1 GLN A 15 -9.947 11.704 -10.048 1.00 53.13 O ATOM 246 NE2 GLN A 15 -9.919 13.224 -8.396 1.00 11.11 N ATOM 0 H GLN A 15 -11.965 16.080 -11.798 1.00 74.33 H new ATOM 0 HA GLN A 15 -9.469 14.872 -11.290 1.00 44.12 H new ATOM 0 HB2 GLN A 15 -12.189 13.916 -12.201 1.00 31.20 H new ATOM 0 HB3 GLN A 15 -10.842 12.798 -12.123 1.00 31.20 H new ATOM 0 HG2 GLN A 15 -11.565 14.511 -9.741 1.00 23.35 H new ATOM 0 HG3 GLN A 15 -12.433 13.025 -10.073 1.00 23.35 H new ATOM 0 HE21 GLN A 15 -10.306 14.087 -8.014 1.00 11.11 H new ATOM 0 HE22 GLN A 15 -9.178 12.732 -7.897 1.00 11.11 H new ATOM 255 N ARG A 16 -10.422 14.970 -14.447 1.00 31.24 N ATOM 256 CA ARG A 16 -9.953 14.812 -15.818 1.00 0.41 C ATOM 257 C ARG A 16 -8.998 15.940 -16.199 1.00 14.32 C ATOM 258 O ARG A 16 -7.921 15.699 -16.743 1.00 70.34 O ATOM 259 CB ARG A 16 -11.138 14.785 -16.785 1.00 30.41 C ATOM 260 CG ARG A 16 -11.358 13.431 -17.440 1.00 65.05 C ATOM 261 CD ARG A 16 -11.959 12.431 -16.466 1.00 20.24 C ATOM 262 NE ARG A 16 -12.183 11.128 -17.087 1.00 0.15 N ATOM 263 CZ ARG A 16 -13.146 10.891 -17.970 1.00 71.10 C ATOM 264 NH1 ARG A 16 -13.970 11.864 -18.335 1.00 21.32 N ATOM 265 NH2 ARG A 16 -13.286 9.679 -18.491 1.00 34.40 N ATOM 0 H ARG A 16 -11.370 15.337 -14.365 1.00 31.24 H new ATOM 0 HA ARG A 16 -9.416 13.866 -15.885 1.00 0.41 H new ATOM 0 HB2 ARG A 16 -12.042 15.070 -16.247 1.00 30.41 H new ATOM 0 HB3 ARG A 16 -10.980 15.533 -17.561 1.00 30.41 H new ATOM 0 HG2 ARG A 16 -12.018 13.545 -18.300 1.00 65.05 H new ATOM 0 HG3 ARG A 16 -10.409 13.049 -17.816 1.00 65.05 H new ATOM 0 HD2 ARG A 16 -11.295 12.315 -15.610 1.00 20.24 H new ATOM 0 HD3 ARG A 16 -12.904 12.819 -16.086 1.00 20.24 H new ATOM 0 HE ARG A 16 -11.566 10.358 -16.828 1.00 0.15 H new ATOM 0 HH11 ARG A 16 -13.865 12.797 -17.937 1.00 21.32 H new ATOM 0 HH12 ARG A 16 -14.709 11.679 -19.014 1.00 21.32 H new ATOM 0 HH21 ARG A 16 -12.654 8.928 -18.213 1.00 34.40 H new ATOM 0 HH22 ARG A 16 -14.026 9.498 -19.169 1.00 34.40 H new ATOM 279 N VAL A 17 -9.402 17.173 -15.909 1.00 3.31 N ATOM 280 CA VAL A 17 -8.583 18.339 -16.220 1.00 64.41 C ATOM 281 C VAL A 17 -7.167 18.176 -15.678 1.00 61.22 C ATOM 282 O VAL A 17 -6.192 18.534 -16.340 1.00 42.40 O ATOM 283 CB VAL A 17 -9.197 19.627 -15.642 1.00 1.23 C ATOM 284 CG1 VAL A 17 -8.313 20.826 -15.950 1.00 65.31 C ATOM 285 CG2 VAL A 17 -10.602 19.837 -16.185 1.00 12.31 C ATOM 0 H VAL A 17 -10.291 17.390 -15.459 1.00 3.31 H new ATOM 0 HA VAL A 17 -8.546 18.419 -17.306 1.00 64.41 H new ATOM 0 HB VAL A 17 -9.262 19.523 -14.559 1.00 1.23 H new ATOM 0 HG11 VAL A 17 -8.764 21.727 -15.533 1.00 65.31 H new ATOM 0 HG12 VAL A 17 -7.328 20.675 -15.508 1.00 65.31 H new ATOM 0 HG13 VAL A 17 -8.213 20.936 -17.030 1.00 65.31 H new ATOM 0 HG21 VAL A 17 -11.021 20.752 -15.766 1.00 12.31 H new ATOM 0 HG22 VAL A 17 -10.564 19.920 -17.271 1.00 12.31 H new ATOM 0 HG23 VAL A 17 -11.230 18.990 -15.907 1.00 12.31 H new ATOM 295 N LEU A 18 -7.061 17.633 -14.471 1.00 24.53 N ATOM 296 CA LEU A 18 -5.763 17.421 -13.838 1.00 70.15 C ATOM 297 C LEU A 18 -4.828 16.645 -14.760 1.00 72.54 C ATOM 298 O LEU A 18 -3.643 16.960 -14.870 1.00 53.44 O ATOM 299 CB LEU A 18 -5.934 16.670 -12.517 1.00 20.12 C ATOM 300 CG LEU A 18 -4.671 16.503 -11.672 1.00 22.25 C ATOM 301 CD1 LEU A 18 -4.305 17.814 -10.993 1.00 40.05 C ATOM 302 CD2 LEU A 18 -4.862 15.401 -10.639 1.00 1.51 C ATOM 0 H LEU A 18 -7.858 17.331 -13.910 1.00 24.53 H new ATOM 0 HA LEU A 18 -5.320 18.397 -13.639 1.00 70.15 H new ATOM 0 HB2 LEU A 18 -6.681 17.193 -11.919 1.00 20.12 H new ATOM 0 HB3 LEU A 18 -6.335 15.680 -12.734 1.00 20.12 H new ATOM 0 HG LEU A 18 -3.851 16.218 -12.332 1.00 22.25 H new ATOM 0 HD11 LEU A 18 -3.404 17.675 -10.396 1.00 40.05 H new ATOM 0 HD12 LEU A 18 -4.125 18.578 -11.750 1.00 40.05 H new ATOM 0 HD13 LEU A 18 -5.124 18.130 -10.346 1.00 40.05 H new ATOM 0 HD21 LEU A 18 -3.953 15.296 -10.047 1.00 1.51 H new ATOM 0 HD22 LEU A 18 -5.695 15.657 -9.984 1.00 1.51 H new ATOM 0 HD23 LEU A 18 -5.075 14.460 -11.146 1.00 1.51 H new ATOM 314 N LYS A 19 -5.369 15.628 -15.423 1.00 73.03 N ATOM 315 CA LYS A 19 -4.586 14.808 -16.339 1.00 61.43 C ATOM 316 C LYS A 19 -4.497 15.461 -17.715 1.00 35.22 C ATOM 317 O LYS A 19 -3.470 15.377 -18.387 1.00 64.12 O ATOM 318 CB LYS A 19 -5.204 13.413 -16.464 1.00 13.31 C ATOM 319 CG LYS A 19 -4.340 12.310 -15.879 1.00 21.12 C ATOM 320 CD LYS A 19 -5.013 10.953 -15.996 1.00 31.22 C ATOM 321 CE LYS A 19 -4.013 9.819 -15.830 1.00 73.54 C ATOM 322 NZ LYS A 19 -4.442 8.591 -16.557 1.00 2.14 N ATOM 0 H LYS A 19 -6.348 15.352 -15.343 1.00 73.03 H new ATOM 0 HA LYS A 19 -3.578 14.717 -15.934 1.00 61.43 H new ATOM 0 HB2 LYS A 19 -6.173 13.408 -15.964 1.00 13.31 H new ATOM 0 HB3 LYS A 19 -5.388 13.199 -17.517 1.00 13.31 H new ATOM 0 HG2 LYS A 19 -3.380 12.287 -16.395 1.00 21.12 H new ATOM 0 HG3 LYS A 19 -4.134 12.526 -14.831 1.00 21.12 H new ATOM 0 HD2 LYS A 19 -5.793 10.866 -15.239 1.00 31.22 H new ATOM 0 HD3 LYS A 19 -5.501 10.870 -16.967 1.00 31.22 H new ATOM 0 HE2 LYS A 19 -3.038 10.138 -16.199 1.00 73.54 H new ATOM 0 HE3 LYS A 19 -3.894 9.591 -14.771 1.00 73.54 H new ATOM 0 HZ1 LYS A 19 -3.735 7.841 -16.420 1.00 2.14 H new ATOM 0 HZ2 LYS A 19 -5.361 8.272 -16.188 1.00 2.14 H new ATOM 0 HZ3 LYS A 19 -4.531 8.801 -17.572 1.00 2.14 H new ATOM 336 N ARG A 20 -5.580 16.112 -18.126 1.00 54.13 N ATOM 337 CA ARG A 20 -5.624 16.780 -19.422 1.00 33.24 C ATOM 338 C ARG A 20 -4.439 17.726 -19.586 1.00 4.01 C ATOM 339 O ARG A 20 -3.796 17.756 -20.636 1.00 43.42 O ATOM 340 CB ARG A 20 -6.934 17.555 -19.576 1.00 32.15 C ATOM 341 CG ARG A 20 -8.147 16.664 -19.790 1.00 52.53 C ATOM 342 CD ARG A 20 -9.444 17.447 -19.652 1.00 61.32 C ATOM 343 NE ARG A 20 -10.511 16.888 -20.478 1.00 21.30 N ATOM 344 CZ ARG A 20 -10.555 17.006 -21.800 1.00 74.03 C ATOM 345 NH1 ARG A 20 -9.598 17.659 -22.443 1.00 43.44 N ATOM 346 NH2 ARG A 20 -11.559 16.469 -22.482 1.00 54.42 N ATOM 0 H ARG A 20 -6.439 16.191 -17.581 1.00 54.13 H new ATOM 0 HA ARG A 20 -5.568 16.017 -20.198 1.00 33.24 H new ATOM 0 HB2 ARG A 20 -7.093 18.163 -18.686 1.00 32.15 H new ATOM 0 HB3 ARG A 20 -6.844 18.240 -20.419 1.00 32.15 H new ATOM 0 HG2 ARG A 20 -8.097 16.211 -20.780 1.00 52.53 H new ATOM 0 HG3 ARG A 20 -8.134 15.849 -19.066 1.00 52.53 H new ATOM 0 HD2 ARG A 20 -9.757 17.449 -18.608 1.00 61.32 H new ATOM 0 HD3 ARG A 20 -9.272 18.485 -19.935 1.00 61.32 H new ATOM 0 HE ARG A 20 -11.264 16.379 -20.014 1.00 21.30 H new ATOM 0 HH11 ARG A 20 -8.825 18.073 -21.923 1.00 43.44 H new ATOM 0 HH12 ARG A 20 -9.635 17.748 -23.458 1.00 43.44 H new ATOM 0 HH21 ARG A 20 -12.297 15.965 -21.991 1.00 54.42 H new ATOM 0 HH22 ARG A 20 -11.592 16.560 -23.497 1.00 54.42 H new ATOM 360 N LEU A 21 -4.155 18.497 -18.542 1.00 42.21 N ATOM 361 CA LEU A 21 -3.046 19.445 -18.570 1.00 55.33 C ATOM 362 C LEU A 21 -1.744 18.749 -18.951 1.00 41.24 C ATOM 363 O LEU A 21 -0.889 19.332 -19.619 1.00 65.35 O ATOM 364 CB LEU A 21 -2.896 20.124 -17.208 1.00 4.22 C ATOM 365 CG LEU A 21 -1.777 21.161 -17.095 1.00 34.03 C ATOM 366 CD1 LEU A 21 -2.336 22.502 -16.646 1.00 55.33 C ATOM 367 CD2 LEU A 21 -0.701 20.681 -16.132 1.00 43.32 C ATOM 0 H LEU A 21 -4.677 18.484 -17.666 1.00 42.21 H new ATOM 0 HA LEU A 21 -3.265 20.201 -19.324 1.00 55.33 H new ATOM 0 HB2 LEU A 21 -3.840 20.609 -16.960 1.00 4.22 H new ATOM 0 HB3 LEU A 21 -2.727 19.353 -16.456 1.00 4.22 H new ATOM 0 HG LEU A 21 -1.326 21.289 -18.079 1.00 34.03 H new ATOM 0 HD11 LEU A 21 -1.526 23.227 -16.571 1.00 55.33 H new ATOM 0 HD12 LEU A 21 -3.070 22.852 -17.372 1.00 55.33 H new ATOM 0 HD13 LEU A 21 -2.813 22.390 -15.673 1.00 55.33 H new ATOM 0 HD21 LEU A 21 0.087 21.431 -16.064 1.00 43.32 H new ATOM 0 HD22 LEU A 21 -1.139 20.524 -15.146 1.00 43.32 H new ATOM 0 HD23 LEU A 21 -0.279 19.744 -16.495 1.00 43.32 H new ATOM 379 N LEU A 22 -1.600 17.500 -18.524 1.00 73.54 N ATOM 380 CA LEU A 22 -0.402 16.722 -18.823 1.00 15.03 C ATOM 381 C LEU A 22 -0.419 16.228 -20.266 1.00 11.51 C ATOM 382 O LEU A 22 0.499 16.505 -21.038 1.00 13.44 O ATOM 383 CB LEU A 22 -0.291 15.533 -17.866 1.00 41.35 C ATOM 384 CG LEU A 22 0.277 15.838 -16.480 1.00 13.32 C ATOM 385 CD1 LEU A 22 -0.283 14.870 -15.449 1.00 64.02 C ATOM 386 CD2 LEU A 22 1.797 15.778 -16.501 1.00 2.11 C ATOM 0 H LEU A 22 -2.298 17.004 -17.970 1.00 73.54 H new ATOM 0 HA LEU A 22 0.465 17.370 -18.691 1.00 15.03 H new ATOM 0 HB2 LEU A 22 -1.283 15.098 -17.743 1.00 41.35 H new ATOM 0 HB3 LEU A 22 0.335 14.773 -18.334 1.00 41.35 H new ATOM 0 HG LEU A 22 -0.022 16.848 -16.200 1.00 13.32 H new ATOM 0 HD11 LEU A 22 0.132 15.102 -14.468 1.00 64.02 H new ATOM 0 HD12 LEU A 22 -1.368 14.963 -15.414 1.00 64.02 H new ATOM 0 HD13 LEU A 22 -0.015 13.850 -15.724 1.00 64.02 H new ATOM 0 HD21 LEU A 22 2.184 15.998 -15.506 1.00 2.11 H new ATOM 0 HD22 LEU A 22 2.118 14.781 -16.803 1.00 2.11 H new ATOM 0 HD23 LEU A 22 2.180 16.512 -17.209 1.00 2.11 H new ATOM 398 N ALA A 23 -1.470 15.498 -20.624 1.00 22.31 N ATOM 399 CA ALA A 23 -1.608 14.969 -21.975 1.00 51.43 C ATOM 400 C ALA A 23 -1.414 16.067 -23.016 1.00 75.23 C ATOM 401 O ALA A 23 -0.793 15.847 -24.055 1.00 61.23 O ATOM 402 CB ALA A 23 -2.968 14.310 -22.148 1.00 35.04 C ATOM 0 H ALA A 23 -2.238 15.259 -19.997 1.00 22.31 H new ATOM 0 HA ALA A 23 -0.832 14.219 -22.126 1.00 51.43 H new ATOM 0 HB1 ALA A 23 -3.057 13.920 -23.162 1.00 35.04 H new ATOM 0 HB2 ALA A 23 -3.070 13.493 -21.434 1.00 35.04 H new ATOM 0 HB3 ALA A 23 -3.753 15.045 -21.972 1.00 35.04 H new ATOM 408 N MET A 24 -1.951 17.248 -22.730 1.00 54.54 N ATOM 409 CA MET A 24 -1.837 18.380 -23.643 1.00 5.43 C ATOM 410 C MET A 24 -0.436 18.983 -23.588 1.00 14.12 C ATOM 411 O MET A 24 0.141 19.332 -24.618 1.00 42.13 O ATOM 412 CB MET A 24 -2.878 19.447 -23.299 1.00 44.51 C ATOM 413 CG MET A 24 -3.076 20.479 -24.398 1.00 33.20 C ATOM 414 SD MET A 24 -4.737 20.435 -25.099 1.00 42.52 S ATOM 415 CE MET A 24 -4.390 19.848 -26.755 1.00 62.12 C ATOM 0 H MET A 24 -2.469 17.447 -21.874 1.00 54.54 H new ATOM 0 HA MET A 24 -2.019 18.019 -24.655 1.00 5.43 H new ATOM 0 HB2 MET A 24 -3.831 18.960 -23.093 1.00 44.51 H new ATOM 0 HB3 MET A 24 -2.576 19.956 -22.384 1.00 44.51 H new ATOM 0 HG2 MET A 24 -2.881 21.474 -23.997 1.00 33.20 H new ATOM 0 HG3 MET A 24 -2.347 20.306 -25.189 1.00 33.20 H new ATOM 0 HE1 MET A 24 -5.322 19.768 -27.315 1.00 62.12 H new ATOM 0 HE2 MET A 24 -3.723 20.549 -27.257 1.00 62.12 H new ATOM 0 HE3 MET A 24 -3.914 18.869 -26.702 1.00 62.12 H new ATOM 425 N LEU A 25 0.104 19.103 -22.380 1.00 62.13 N ATOM 426 CA LEU A 25 1.437 19.664 -22.191 1.00 44.01 C ATOM 427 C LEU A 25 2.492 18.808 -22.885 1.00 21.32 C ATOM 428 O LEU A 25 3.015 19.180 -23.935 1.00 63.12 O ATOM 429 CB LEU A 25 1.757 19.778 -20.700 1.00 2.44 C ATOM 430 CG LEU A 25 3.165 20.261 -20.350 1.00 65.21 C ATOM 431 CD1 LEU A 25 3.352 21.711 -20.768 1.00 12.22 C ATOM 432 CD2 LEU A 25 3.432 20.094 -18.861 1.00 42.22 C ATOM 0 H LEU A 25 -0.361 18.819 -21.517 1.00 62.13 H new ATOM 0 HA LEU A 25 1.452 20.659 -22.637 1.00 44.01 H new ATOM 0 HB2 LEU A 25 1.038 20.459 -20.246 1.00 2.44 H new ATOM 0 HB3 LEU A 25 1.605 18.801 -20.241 1.00 2.44 H new ATOM 0 HG LEU A 25 3.884 19.651 -20.898 1.00 65.21 H new ATOM 0 HD11 LEU A 25 4.360 22.037 -20.511 1.00 12.22 H new ATOM 0 HD12 LEU A 25 3.205 21.801 -21.844 1.00 12.22 H new ATOM 0 HD13 LEU A 25 2.625 22.336 -20.249 1.00 12.22 H new ATOM 0 HD21 LEU A 25 4.439 20.443 -18.630 1.00 42.22 H new ATOM 0 HD22 LEU A 25 2.707 20.677 -18.294 1.00 42.22 H new ATOM 0 HD23 LEU A 25 3.342 19.042 -18.591 1.00 42.22 H new ATOM 444 N ARG A 26 2.798 17.659 -22.291 1.00 73.43 N ATOM 445 CA ARG A 26 3.789 16.749 -22.853 1.00 31.33 C ATOM 446 C ARG A 26 3.451 15.300 -22.514 1.00 32.15 C ATOM 447 O ARG A 26 4.143 14.660 -21.722 1.00 44.53 O ATOM 448 CB ARG A 26 5.184 17.094 -22.329 1.00 1.23 C ATOM 449 CG ARG A 26 5.934 18.087 -23.202 1.00 30.12 C ATOM 450 CD ARG A 26 7.397 18.189 -22.799 1.00 12.21 C ATOM 451 NE ARG A 26 7.555 18.689 -21.436 1.00 24.12 N ATOM 452 CZ ARG A 26 8.691 18.610 -20.752 1.00 22.35 C ATOM 453 NH1 ARG A 26 9.762 18.054 -21.301 1.00 5.13 N ATOM 454 NH2 ARG A 26 8.757 19.087 -19.515 1.00 42.44 N ATOM 0 H ARG A 26 2.374 17.336 -21.421 1.00 73.43 H new ATOM 0 HA ARG A 26 3.777 16.863 -23.937 1.00 31.33 H new ATOM 0 HB2 ARG A 26 5.094 17.503 -21.323 1.00 1.23 H new ATOM 0 HB3 ARG A 26 5.770 16.178 -22.249 1.00 1.23 H new ATOM 0 HG2 ARG A 26 5.863 17.781 -24.246 1.00 30.12 H new ATOM 0 HG3 ARG A 26 5.465 19.068 -23.125 1.00 30.12 H new ATOM 0 HD2 ARG A 26 7.865 17.208 -22.882 1.00 12.21 H new ATOM 0 HD3 ARG A 26 7.918 18.851 -23.491 1.00 12.21 H new ATOM 0 HE ARG A 26 6.749 19.122 -20.985 1.00 24.12 H new ATOM 0 HH11 ARG A 26 9.715 17.686 -22.251 1.00 5.13 H new ATOM 0 HH12 ARG A 26 10.633 17.995 -20.773 1.00 5.13 H new ATOM 0 HH21 ARG A 26 7.935 19.515 -19.089 1.00 42.44 H new ATOM 0 HH22 ARG A 26 9.630 19.026 -18.991 1.00 42.44 H new ATOM 468 N GLN A 27 2.382 14.790 -23.117 1.00 41.23 N ATOM 469 CA GLN A 27 1.952 13.418 -22.878 1.00 21.42 C ATOM 470 C GLN A 27 0.714 13.083 -23.704 1.00 3.14 C ATOM 471 O GLN A 27 -0.151 12.325 -23.265 1.00 31.32 O ATOM 472 CB GLN A 27 1.661 13.204 -21.391 1.00 42.03 C ATOM 473 CG GLN A 27 2.293 11.944 -20.823 1.00 24.04 C ATOM 474 CD GLN A 27 2.473 12.009 -19.319 1.00 33.33 C ATOM 475 OE1 GLN A 27 3.478 12.518 -18.823 1.00 43.01 O ATOM 476 NE2 GLN A 27 1.496 11.492 -18.583 1.00 34.41 N ATOM 0 H GLN A 27 1.798 15.307 -23.775 1.00 41.23 H new ATOM 0 HA GLN A 27 2.760 12.753 -23.182 1.00 21.42 H new ATOM 0 HB2 GLN A 27 2.023 14.066 -20.831 1.00 42.03 H new ATOM 0 HB3 GLN A 27 0.582 13.158 -21.243 1.00 42.03 H new ATOM 0 HG2 GLN A 27 1.671 11.085 -21.074 1.00 24.04 H new ATOM 0 HG3 GLN A 27 3.263 11.784 -21.295 1.00 24.04 H new ATOM 0 HE21 GLN A 27 0.680 11.080 -19.035 1.00 34.41 H new ATOM 0 HE22 GLN A 27 1.561 11.507 -17.565 1.00 34.41 H new ATOM 485 N HIS A 28 0.636 13.654 -24.902 1.00 21.24 N ATOM 486 CA HIS A 28 -0.496 13.416 -25.789 1.00 74.44 C ATOM 487 C HIS A 28 -0.741 11.920 -25.968 1.00 54.45 C ATOM 488 O HIS A 28 0.178 11.112 -25.842 1.00 75.31 O ATOM 489 CB HIS A 28 -0.252 14.071 -27.149 1.00 72.31 C ATOM 490 CG HIS A 28 -1.477 14.141 -28.009 1.00 23.03 C ATOM 491 ND1 HIS A 28 -1.482 13.789 -29.342 1.00 24.52 N ATOM 492 CD2 HIS A 28 -2.742 14.524 -27.718 1.00 2.42 C ATOM 493 CE1 HIS A 28 -2.696 13.954 -29.834 1.00 73.22 C ATOM 494 NE2 HIS A 28 -3.480 14.399 -28.869 1.00 11.21 N ATOM 0 H HIS A 28 1.343 14.284 -25.280 1.00 21.24 H new ATOM 0 HA HIS A 28 -1.382 13.860 -25.334 1.00 74.44 H new ATOM 0 HB2 HIS A 28 0.131 15.080 -26.994 1.00 72.31 H new ATOM 0 HB3 HIS A 28 0.522 13.514 -27.678 1.00 72.31 H new ATOM 0 HD2 HIS A 28 -3.104 14.865 -26.759 1.00 2.42 H new ATOM 0 HE1 HIS A 28 -2.997 13.758 -30.853 1.00 73.22 H new ATOM 0 HE2 HIS A 28 -4.472 14.615 -28.963 1.00 11.21 H new ATOM 502 N ALA A 29 -1.987 11.561 -26.263 1.00 25.34 N ATOM 503 CA ALA A 29 -2.352 10.163 -26.460 1.00 44.40 C ATOM 504 C ALA A 29 -3.097 9.972 -27.776 1.00 74.42 C ATOM 505 O ALA A 29 -3.660 10.919 -28.326 1.00 70.42 O ATOM 506 CB ALA A 29 -3.197 9.669 -25.295 1.00 44.14 C ATOM 0 H ALA A 29 -2.760 12.218 -26.371 1.00 25.34 H new ATOM 0 HA ALA A 29 -1.435 9.575 -26.503 1.00 44.40 H new ATOM 0 HB1 ALA A 29 -3.462 8.624 -25.455 1.00 44.14 H new ATOM 0 HB2 ALA A 29 -2.629 9.761 -24.369 1.00 44.14 H new ATOM 0 HB3 ALA A 29 -4.105 10.267 -25.225 1.00 44.14 H new ATOM 512 N PHE A 30 -3.097 8.741 -28.277 1.00 34.30 N ATOM 513 CA PHE A 30 -3.773 8.425 -29.530 1.00 40.22 C ATOM 514 C PHE A 30 -5.244 8.826 -29.471 1.00 50.20 C ATOM 515 O PHE A 30 -5.968 8.434 -28.557 1.00 23.24 O ATOM 516 CB PHE A 30 -3.652 6.931 -29.837 1.00 41.24 C ATOM 517 CG PHE A 30 -4.317 6.528 -31.122 1.00 61.52 C ATOM 518 CD1 PHE A 30 -5.664 6.206 -31.149 1.00 34.31 C ATOM 519 CD2 PHE A 30 -3.595 6.470 -32.303 1.00 41.44 C ATOM 520 CE1 PHE A 30 -6.278 5.833 -32.330 1.00 14.23 C ATOM 521 CE2 PHE A 30 -4.204 6.099 -33.487 1.00 43.04 C ATOM 522 CZ PHE A 30 -5.548 5.781 -33.501 1.00 4.04 C ATOM 0 H PHE A 30 -2.636 7.946 -27.834 1.00 34.30 H new ATOM 0 HA PHE A 30 -3.292 8.993 -30.326 1.00 40.22 H new ATOM 0 HB2 PHE A 30 -2.597 6.662 -29.883 1.00 41.24 H new ATOM 0 HB3 PHE A 30 -4.090 6.363 -29.016 1.00 41.24 H new ATOM 0 HD1 PHE A 30 -6.241 6.247 -30.237 1.00 34.31 H new ATOM 0 HD2 PHE A 30 -2.544 6.718 -32.298 1.00 41.44 H new ATOM 0 HE1 PHE A 30 -7.328 5.582 -32.337 1.00 14.23 H new ATOM 0 HE2 PHE A 30 -3.629 6.058 -34.401 1.00 43.04 H new ATOM 0 HZ PHE A 30 -6.027 5.492 -34.425 1.00 4.04 H new TER 532 PHE A 30