USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0147) 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 K(o=0,f=-0.55) USER MOD Single : A 19 LYS NZ :NH3+ -175:sc= -0.0721 (180deg=-0.0724) 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=-0.12) USER MOD Single : A 28 HIS : no HD1:sc= -0.263 K(o=-0.26,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.921 4.604 1.559 1.00 74.31 N ATOM 2 CA GLY A 1 -3.621 5.123 0.237 1.00 13.35 C ATOM 3 C GLY A 1 -4.821 5.783 -0.412 1.00 73.14 C ATOM 4 O GLY A 1 -5.536 5.154 -1.193 1.00 54.11 O ATOM 0 H1 GLY A 1 -3.069 4.163 1.960 1.00 74.31 H new ATOM 0 H2 GLY A 1 -4.231 5.382 2.175 1.00 74.31 H new ATOM 0 H3 GLY A 1 -4.678 3.895 1.490 1.00 74.31 H new ATOM 0 HA2 GLY A 1 -2.808 5.845 0.309 1.00 13.35 H new ATOM 0 HA3 GLY A 1 -3.270 4.310 -0.398 1.00 13.35 H new ATOM 8 N ILE A 2 -5.044 7.052 -0.089 1.00 41.31 N ATOM 9 CA ILE A 2 -6.166 7.797 -0.647 1.00 32.32 C ATOM 10 C ILE A 2 -5.795 8.431 -1.983 1.00 14.32 C ATOM 11 O ILE A 2 -4.617 8.622 -2.285 1.00 73.13 O ATOM 12 CB ILE A 2 -6.645 8.898 0.317 1.00 54.53 C ATOM 13 CG1 ILE A 2 -6.673 8.373 1.754 1.00 54.15 C ATOM 14 CG2 ILE A 2 -8.021 9.402 -0.096 1.00 24.40 C ATOM 15 CD1 ILE A 2 -5.434 8.720 2.548 1.00 64.42 C ATOM 0 H ILE A 2 -4.462 7.586 0.557 1.00 41.31 H new ATOM 0 HA ILE A 2 -6.975 7.083 -0.800 1.00 32.32 H new ATOM 0 HB ILE A 2 -5.944 9.732 0.269 1.00 54.53 H new ATOM 0 HG12 ILE A 2 -7.547 8.779 2.264 1.00 54.15 H new ATOM 0 HG13 ILE A 2 -6.790 7.290 1.734 1.00 54.15 H new ATOM 0 HG21 ILE A 2 -8.346 10.180 0.595 1.00 24.40 H new ATOM 0 HG22 ILE A 2 -7.971 9.811 -1.105 1.00 24.40 H new ATOM 0 HG23 ILE A 2 -8.733 8.577 -0.074 1.00 24.40 H new ATOM 0 HD11 ILE A 2 -5.523 8.316 3.557 1.00 64.42 H new ATOM 0 HD12 ILE A 2 -4.558 8.291 2.062 1.00 64.42 H new ATOM 0 HD13 ILE A 2 -5.326 9.803 2.599 1.00 64.42 H new ATOM 27 N ARG A 3 -6.809 8.758 -2.778 1.00 42.10 N ATOM 28 CA ARG A 3 -6.590 9.372 -4.082 1.00 4.31 C ATOM 29 C ARG A 3 -6.755 10.887 -4.004 1.00 53.21 C ATOM 30 O ARG A 3 -5.982 11.639 -4.599 1.00 22.52 O ATOM 31 CB ARG A 3 -7.562 8.794 -5.112 1.00 12.44 C ATOM 32 CG ARG A 3 -7.426 7.293 -5.302 1.00 70.33 C ATOM 33 CD ARG A 3 -8.470 6.757 -6.269 1.00 71.05 C ATOM 34 NE ARG A 3 -8.828 5.372 -5.976 1.00 71.34 N ATOM 35 CZ ARG A 3 -9.839 4.735 -6.557 1.00 42.25 C ATOM 36 NH1 ARG A 3 -10.587 5.356 -7.458 1.00 55.15 N ATOM 37 NH2 ARG A 3 -10.102 3.474 -6.238 1.00 11.51 N ATOM 0 H ARG A 3 -7.790 8.608 -2.542 1.00 42.10 H new ATOM 0 HA ARG A 3 -5.569 9.151 -4.393 1.00 4.31 H new ATOM 0 HB2 ARG A 3 -8.582 9.022 -4.804 1.00 12.44 H new ATOM 0 HB3 ARG A 3 -7.400 9.289 -6.070 1.00 12.44 H new ATOM 0 HG2 ARG A 3 -6.429 7.061 -5.676 1.00 70.33 H new ATOM 0 HG3 ARG A 3 -7.529 6.792 -4.339 1.00 70.33 H new ATOM 0 HD2 ARG A 3 -9.363 7.380 -6.220 1.00 71.05 H new ATOM 0 HD3 ARG A 3 -8.089 6.825 -7.288 1.00 71.05 H new ATOM 0 HE ARG A 3 -8.271 4.866 -5.287 1.00 71.34 H new ATOM 0 HH11 ARG A 3 -10.387 6.325 -7.707 1.00 55.15 H new ATOM 0 HH12 ARG A 3 -11.363 4.865 -7.903 1.00 55.15 H new ATOM 0 HH21 ARG A 3 -9.528 2.993 -5.546 1.00 11.51 H new ATOM 0 HH22 ARG A 3 -10.878 2.986 -6.685 1.00 11.51 H new ATOM 51 N CYS A 4 -7.769 11.329 -3.267 1.00 50.24 N ATOM 52 CA CYS A 4 -8.038 12.754 -3.112 1.00 21.41 C ATOM 53 C CYS A 4 -7.503 13.265 -1.777 1.00 54.53 C ATOM 54 O CYS A 4 -7.255 12.501 -0.845 1.00 61.52 O ATOM 55 CB CYS A 4 -9.541 13.024 -3.209 1.00 64.13 C ATOM 56 SG CYS A 4 -10.130 13.347 -4.903 1.00 23.33 S ATOM 0 H CYS A 4 -8.418 10.721 -2.768 1.00 50.24 H new ATOM 0 HA CYS A 4 -7.528 13.285 -3.916 1.00 21.41 H new ATOM 0 HB2 CYS A 4 -10.080 12.167 -2.805 1.00 64.13 H new ATOM 0 HB3 CYS A 4 -9.787 13.880 -2.581 1.00 64.13 H new ATOM 61 N PRO A 5 -7.322 14.591 -1.682 1.00 11.00 N ATOM 62 CA PRO A 5 -6.816 15.235 -0.466 1.00 54.43 C ATOM 63 C PRO A 5 -7.826 15.193 0.676 1.00 72.45 C ATOM 64 O PRO A 5 -8.499 16.184 0.961 1.00 22.51 O ATOM 65 CB PRO A 5 -6.569 16.680 -0.907 1.00 42.13 C ATOM 66 CG PRO A 5 -7.496 16.890 -2.054 1.00 52.31 C ATOM 67 CD PRO A 5 -7.597 15.563 -2.753 1.00 74.14 C ATOM 0 HA PRO A 5 -5.928 14.734 -0.079 1.00 54.43 H new ATOM 0 HB2 PRO A 5 -6.775 17.381 -0.098 1.00 42.13 H new ATOM 0 HB3 PRO A 5 -5.531 16.831 -1.204 1.00 42.13 H new ATOM 0 HG2 PRO A 5 -8.474 17.225 -1.709 1.00 52.31 H new ATOM 0 HG3 PRO A 5 -7.116 17.658 -2.728 1.00 52.31 H new ATOM 0 HD2 PRO A 5 -8.585 15.412 -3.188 1.00 74.14 H new ATOM 0 HD3 PRO A 5 -6.875 15.481 -3.565 1.00 74.14 H new ATOM 75 N LYS A 6 -7.928 14.039 1.327 1.00 64.35 N ATOM 76 CA LYS A 6 -8.854 13.866 2.439 1.00 11.31 C ATOM 77 C LYS A 6 -10.262 14.303 2.047 1.00 10.24 C ATOM 78 O LYS A 6 -10.782 15.291 2.566 1.00 35.22 O ATOM 79 CB LYS A 6 -8.379 14.667 3.654 1.00 54.13 C ATOM 80 CG LYS A 6 -7.207 14.032 4.381 1.00 32.51 C ATOM 81 CD LYS A 6 -7.585 13.620 5.794 1.00 4.23 C ATOM 82 CE LYS A 6 -7.329 14.742 6.789 1.00 43.54 C ATOM 83 NZ LYS A 6 -6.935 14.219 8.126 1.00 2.41 N ATOM 0 H LYS A 6 -7.380 13.209 1.103 1.00 64.35 H new ATOM 0 HA LYS A 6 -8.880 12.807 2.697 1.00 11.31 H new ATOM 0 HB2 LYS A 6 -8.095 15.668 3.330 1.00 54.13 H new ATOM 0 HB3 LYS A 6 -9.209 14.781 4.351 1.00 54.13 H new ATOM 0 HG2 LYS A 6 -6.863 13.159 3.826 1.00 32.51 H new ATOM 0 HG3 LYS A 6 -6.375 14.735 4.416 1.00 32.51 H new ATOM 0 HD2 LYS A 6 -8.638 13.340 5.823 1.00 4.23 H new ATOM 0 HD3 LYS A 6 -7.012 12.739 6.083 1.00 4.23 H new ATOM 0 HE2 LYS A 6 -6.542 15.393 6.408 1.00 43.54 H new ATOM 0 HE3 LYS A 6 -8.227 15.352 6.888 1.00 43.54 H new ATOM 0 HZ1 LYS A 6 -6.770 15.015 8.775 1.00 2.41 H new ATOM 0 HZ2 LYS A 6 -7.696 13.618 8.502 1.00 2.41 H new ATOM 0 HZ3 LYS A 6 -6.064 13.658 8.036 1.00 2.41 H new ATOM 97 N SER A 7 -10.874 13.561 1.130 1.00 24.43 N ATOM 98 CA SER A 7 -12.221 13.873 0.668 1.00 42.22 C ATOM 99 C SER A 7 -12.678 12.873 -0.390 1.00 3.01 C ATOM 100 O SER A 7 -12.079 12.769 -1.461 1.00 33.24 O ATOM 101 CB SER A 7 -12.271 15.293 0.099 1.00 31.43 C ATOM 102 OG SER A 7 -11.107 15.581 -0.656 1.00 11.23 O ATOM 0 H SER A 7 -10.458 12.739 0.692 1.00 24.43 H new ATOM 0 HA SER A 7 -12.896 13.806 1.521 1.00 42.22 H new ATOM 0 HB2 SER A 7 -13.154 15.405 -0.531 1.00 31.43 H new ATOM 0 HB3 SER A 7 -12.367 16.011 0.913 1.00 31.43 H new ATOM 0 HG SER A 7 -11.164 16.493 -1.010 1.00 11.23 H new ATOM 108 N TRP A 8 -13.741 12.140 -0.081 1.00 53.22 N ATOM 109 CA TRP A 8 -14.279 11.148 -1.005 1.00 35.44 C ATOM 110 C TRP A 8 -15.195 11.801 -2.033 1.00 52.55 C ATOM 111 O TRP A 8 -16.397 11.538 -2.066 1.00 14.10 O ATOM 112 CB TRP A 8 -15.044 10.068 -0.237 1.00 24.14 C ATOM 113 CG TRP A 8 -14.152 9.028 0.371 1.00 30.31 C ATOM 114 CD1 TRP A 8 -12.883 9.209 0.841 1.00 2.44 C ATOM 115 CD2 TRP A 8 -14.462 7.644 0.572 1.00 52.42 C ATOM 116 NE1 TRP A 8 -12.385 8.022 1.322 1.00 12.33 N ATOM 117 CE2 TRP A 8 -13.335 7.047 1.169 1.00 1.23 C ATOM 118 CE3 TRP A 8 -15.583 6.853 0.307 1.00 22.30 C ATOM 119 CZ2 TRP A 8 -13.298 5.696 1.504 1.00 52.23 C ATOM 120 CZ3 TRP A 8 -15.545 5.512 0.639 1.00 23.13 C ATOM 121 CH2 TRP A 8 -14.409 4.945 1.233 1.00 33.41 C ATOM 0 H TRP A 8 -14.247 12.213 0.801 1.00 53.22 H new ATOM 0 HA TRP A 8 -13.443 10.688 -1.531 1.00 35.44 H new ATOM 0 HB2 TRP A 8 -15.631 10.539 0.551 1.00 24.14 H new ATOM 0 HB3 TRP A 8 -15.749 9.582 -0.912 1.00 24.14 H new ATOM 0 HD1 TRP A 8 -12.349 10.148 0.836 1.00 2.44 H new ATOM 0 HE1 TRP A 8 -11.458 7.889 1.727 1.00 12.33 H new ATOM 0 HE3 TRP A 8 -16.463 7.282 -0.149 1.00 22.30 H new ATOM 0 HZ2 TRP A 8 -12.424 5.257 1.961 1.00 52.23 H new ATOM 0 HZ3 TRP A 8 -16.405 4.891 0.437 1.00 23.13 H new ATOM 0 HH2 TRP A 8 -14.411 3.894 1.482 1.00 33.41 H new ATOM 132 N LYS A 9 -14.620 12.655 -2.874 1.00 2.15 N ATOM 133 CA LYS A 9 -15.384 13.346 -3.905 1.00 43.25 C ATOM 134 C LYS A 9 -14.748 13.148 -5.278 1.00 4.13 C ATOM 135 O LYS A 9 -15.252 12.386 -6.103 1.00 23.53 O ATOM 136 CB LYS A 9 -15.477 14.840 -3.586 1.00 31.23 C ATOM 137 CG LYS A 9 -16.512 15.171 -2.524 1.00 44.01 C ATOM 138 CD LYS A 9 -16.755 16.668 -2.431 1.00 33.13 C ATOM 139 CE LYS A 9 -17.952 16.984 -1.547 1.00 74.31 C ATOM 140 NZ LYS A 9 -17.725 16.567 -0.136 1.00 11.04 N ATOM 0 H LYS A 9 -13.626 12.885 -2.861 1.00 2.15 H new ATOM 0 HA LYS A 9 -16.388 12.921 -3.923 1.00 43.25 H new ATOM 0 HB2 LYS A 9 -14.501 15.194 -3.253 1.00 31.23 H new ATOM 0 HB3 LYS A 9 -15.719 15.384 -4.499 1.00 31.23 H new ATOM 0 HG2 LYS A 9 -17.448 14.663 -2.756 1.00 44.01 H new ATOM 0 HG3 LYS A 9 -16.176 14.795 -1.558 1.00 44.01 H new ATOM 0 HD2 LYS A 9 -15.867 17.158 -2.032 1.00 33.13 H new ATOM 0 HD3 LYS A 9 -16.921 17.074 -3.429 1.00 33.13 H new ATOM 0 HE2 LYS A 9 -18.156 18.054 -1.581 1.00 74.31 H new ATOM 0 HE3 LYS A 9 -18.835 16.479 -1.937 1.00 74.31 H new ATOM 0 HZ1 LYS A 9 -18.535 16.860 0.447 1.00 11.04 H new ATOM 0 HZ2 LYS A 9 -17.623 15.533 -0.092 1.00 11.04 H new ATOM 0 HZ3 LYS A 9 -16.859 17.016 0.224 1.00 11.04 H new ATOM 154 N CYS A 10 -13.637 13.838 -5.515 1.00 51.11 N ATOM 155 CA CYS A 10 -12.931 13.738 -6.787 1.00 20.44 C ATOM 156 C CYS A 10 -13.882 13.973 -7.957 1.00 4.41 C ATOM 157 O CYS A 10 -14.338 13.029 -8.601 1.00 63.42 O ATOM 158 CB CYS A 10 -12.271 12.364 -6.920 1.00 70.23 C ATOM 159 SG CYS A 10 -11.331 11.844 -5.449 1.00 45.51 S ATOM 0 H CYS A 10 -13.206 14.473 -4.843 1.00 51.11 H new ATOM 0 HA CYS A 10 -12.160 14.508 -6.808 1.00 20.44 H new ATOM 0 HB2 CYS A 10 -13.042 11.621 -7.127 1.00 70.23 H new ATOM 0 HB3 CYS A 10 -11.601 12.376 -7.780 1.00 70.23 H new ATOM 164 N LYS A 11 -14.176 15.241 -8.226 1.00 72.33 N ATOM 165 CA LYS A 11 -15.071 15.603 -9.319 1.00 42.02 C ATOM 166 C LYS A 11 -14.639 14.934 -10.620 1.00 74.32 C ATOM 167 O LYS A 11 -13.523 15.141 -11.095 1.00 54.14 O ATOM 168 CB LYS A 11 -15.099 17.122 -9.500 1.00 52.40 C ATOM 169 CG LYS A 11 -16.387 17.768 -9.019 1.00 0.23 C ATOM 170 CD LYS A 11 -16.981 18.683 -10.076 1.00 41.52 C ATOM 171 CE LYS A 11 -16.309 20.048 -10.073 1.00 52.12 C ATOM 172 NZ LYS A 11 -17.044 21.026 -9.224 1.00 4.13 N ATOM 0 H LYS A 11 -13.808 16.035 -7.702 1.00 72.33 H new ATOM 0 HA LYS A 11 -16.072 15.254 -9.066 1.00 42.02 H new ATOM 0 HB2 LYS A 11 -14.259 17.559 -8.960 1.00 52.40 H new ATOM 0 HB3 LYS A 11 -14.957 17.357 -10.555 1.00 52.40 H new ATOM 0 HG2 LYS A 11 -17.109 16.993 -8.760 1.00 0.23 H new ATOM 0 HG3 LYS A 11 -16.192 18.338 -8.111 1.00 0.23 H new ATOM 0 HD2 LYS A 11 -16.872 18.225 -11.059 1.00 41.52 H new ATOM 0 HD3 LYS A 11 -18.050 18.802 -9.897 1.00 41.52 H new ATOM 0 HE2 LYS A 11 -15.286 19.948 -9.710 1.00 52.12 H new ATOM 0 HE3 LYS A 11 -16.249 20.426 -11.094 1.00 52.12 H new ATOM 0 HZ1 LYS A 11 -16.555 21.943 -9.248 1.00 4.13 H new ATOM 0 HZ2 LYS A 11 -18.012 21.141 -9.585 1.00 4.13 H new ATOM 0 HZ3 LYS A 11 -17.079 20.678 -8.245 1.00 4.13 H new ATOM 186 N ALA A 12 -15.531 14.131 -11.192 1.00 15.42 N ATOM 187 CA ALA A 12 -15.244 13.435 -12.439 1.00 63.15 C ATOM 188 C ALA A 12 -14.738 14.402 -13.504 1.00 50.32 C ATOM 189 O ALA A 12 -13.778 14.110 -14.218 1.00 32.24 O ATOM 190 CB ALA A 12 -16.483 12.704 -12.934 1.00 31.33 C ATOM 0 H ALA A 12 -16.459 13.947 -10.810 1.00 15.42 H new ATOM 0 HA ALA A 12 -14.458 12.705 -12.245 1.00 63.15 H new ATOM 0 HB1 ALA A 12 -16.253 12.189 -13.867 1.00 31.33 H new ATOM 0 HB2 ALA A 12 -16.800 11.977 -12.186 1.00 31.33 H new ATOM 0 HB3 ALA A 12 -17.285 13.422 -13.104 1.00 31.33 H new ATOM 196 N PHE A 13 -15.390 15.556 -13.607 1.00 33.41 N ATOM 197 CA PHE A 13 -15.008 16.566 -14.586 1.00 65.24 C ATOM 198 C PHE A 13 -13.544 16.961 -14.416 1.00 43.40 C ATOM 199 O PHE A 13 -12.723 16.748 -15.308 1.00 64.33 O ATOM 200 CB PHE A 13 -15.900 17.801 -14.452 1.00 13.11 C ATOM 201 CG PHE A 13 -15.893 18.681 -15.669 1.00 52.30 C ATOM 202 CD1 PHE A 13 -16.455 18.246 -16.858 1.00 63.24 C ATOM 203 CD2 PHE A 13 -15.324 19.944 -15.624 1.00 34.13 C ATOM 204 CE1 PHE A 13 -16.450 19.053 -17.980 1.00 52.42 C ATOM 205 CE2 PHE A 13 -15.317 20.756 -16.742 1.00 72.01 C ATOM 206 CZ PHE A 13 -15.880 20.310 -17.922 1.00 63.31 C ATOM 0 H PHE A 13 -16.186 15.814 -13.024 1.00 33.41 H new ATOM 0 HA PHE A 13 -15.138 16.139 -15.581 1.00 65.24 H new ATOM 0 HB2 PHE A 13 -16.922 17.481 -14.251 1.00 13.11 H new ATOM 0 HB3 PHE A 13 -15.573 18.383 -13.591 1.00 13.11 H new ATOM 0 HD1 PHE A 13 -16.902 17.264 -16.909 1.00 63.24 H new ATOM 0 HD2 PHE A 13 -14.881 20.298 -14.705 1.00 34.13 H new ATOM 0 HE1 PHE A 13 -16.891 18.701 -18.901 1.00 52.42 H new ATOM 0 HE2 PHE A 13 -14.872 21.739 -16.693 1.00 72.01 H new ATOM 0 HZ PHE A 13 -15.875 20.943 -18.797 1.00 63.31 H new ATOM 216 N LYS A 14 -13.224 17.540 -13.264 1.00 2.34 N ATOM 217 CA LYS A 14 -11.860 17.966 -12.973 1.00 41.14 C ATOM 218 C LYS A 14 -10.884 16.803 -13.119 1.00 60.14 C ATOM 219 O LYS A 14 -9.750 16.985 -13.560 1.00 44.22 O ATOM 220 CB LYS A 14 -11.774 18.543 -11.559 1.00 0.34 C ATOM 221 CG LYS A 14 -10.496 19.321 -11.295 1.00 61.44 C ATOM 222 CD LYS A 14 -10.705 20.399 -10.246 1.00 14.21 C ATOM 223 CE LYS A 14 -11.480 21.581 -10.808 1.00 53.03 C ATOM 224 NZ LYS A 14 -12.456 22.124 -9.823 1.00 74.42 N ATOM 0 H LYS A 14 -13.892 17.725 -12.515 1.00 2.34 H new ATOM 0 HA LYS A 14 -11.587 18.739 -13.691 1.00 41.14 H new ATOM 0 HB2 LYS A 14 -12.629 19.198 -11.390 1.00 0.34 H new ATOM 0 HB3 LYS A 14 -11.849 17.729 -10.838 1.00 0.34 H new ATOM 0 HG2 LYS A 14 -9.715 18.637 -10.964 1.00 61.44 H new ATOM 0 HG3 LYS A 14 -10.149 19.777 -12.222 1.00 61.44 H new ATOM 0 HD2 LYS A 14 -11.243 19.981 -9.395 1.00 14.21 H new ATOM 0 HD3 LYS A 14 -9.738 20.740 -9.875 1.00 14.21 H new ATOM 0 HE2 LYS A 14 -10.783 22.367 -11.099 1.00 53.03 H new ATOM 0 HE3 LYS A 14 -12.008 21.273 -11.710 1.00 53.03 H new ATOM 0 HZ1 LYS A 14 -12.964 22.928 -10.244 1.00 74.42 H new ATOM 0 HZ2 LYS A 14 -13.137 21.382 -9.564 1.00 74.42 H new ATOM 0 HZ3 LYS A 14 -11.950 22.442 -8.972 1.00 74.42 H new ATOM 238 N GLN A 15 -11.334 15.609 -12.748 1.00 21.21 N ATOM 239 CA GLN A 15 -10.500 14.416 -12.839 1.00 5.42 C ATOM 240 C GLN A 15 -10.036 14.184 -14.273 1.00 54.22 C ATOM 241 O GLN A 15 -8.868 13.884 -14.518 1.00 23.15 O ATOM 242 CB GLN A 15 -11.265 13.193 -12.333 1.00 72.41 C ATOM 243 CG GLN A 15 -11.301 13.081 -10.817 1.00 63.35 C ATOM 244 CD GLN A 15 -10.032 12.479 -10.247 1.00 23.12 C ATOM 245 OE1 GLN A 15 -9.004 13.149 -10.146 1.00 43.21 O ATOM 246 NE2 GLN A 15 -10.097 11.207 -9.869 1.00 40.52 N ATOM 0 H GLN A 15 -12.271 15.442 -12.382 1.00 21.21 H new ATOM 0 HA GLN A 15 -9.621 14.570 -12.213 1.00 5.42 H new ATOM 0 HB2 GLN A 15 -12.287 13.233 -12.710 1.00 72.41 H new ATOM 0 HB3 GLN A 15 -10.808 12.293 -12.745 1.00 72.41 H new ATOM 0 HG2 GLN A 15 -11.454 14.071 -10.387 1.00 63.35 H new ATOM 0 HG3 GLN A 15 -12.154 12.469 -10.522 1.00 63.35 H new ATOM 0 HE21 GLN A 15 -10.970 10.689 -9.971 1.00 40.52 H new ATOM 0 HE22 GLN A 15 -9.274 10.749 -9.477 1.00 40.52 H new ATOM 255 N ARG A 16 -10.960 14.325 -15.218 1.00 72.12 N ATOM 256 CA ARG A 16 -10.647 14.129 -16.628 1.00 63.24 C ATOM 257 C ARG A 16 -9.840 15.303 -17.174 1.00 42.14 C ATOM 258 O ARG A 16 -8.851 15.115 -17.883 1.00 60.51 O ATOM 259 CB ARG A 16 -11.932 13.959 -17.440 1.00 34.43 C ATOM 260 CG ARG A 16 -12.203 12.523 -17.858 1.00 32.53 C ATOM 261 CD ARG A 16 -13.348 11.917 -17.061 1.00 73.02 C ATOM 262 NE ARG A 16 -13.950 10.777 -17.748 1.00 54.51 N ATOM 263 CZ ARG A 16 -15.099 10.220 -17.380 1.00 3.31 C ATOM 264 NH1 ARG A 16 -15.766 10.696 -16.337 1.00 64.42 N ATOM 265 NH2 ARG A 16 -15.582 9.186 -18.056 1.00 33.24 N ATOM 0 H ARG A 16 -11.931 14.574 -15.032 1.00 72.12 H new ATOM 0 HA ARG A 16 -10.047 13.224 -16.718 1.00 63.24 H new ATOM 0 HB2 ARG A 16 -12.774 14.322 -16.851 1.00 34.43 H new ATOM 0 HB3 ARG A 16 -11.874 14.583 -18.332 1.00 34.43 H new ATOM 0 HG2 ARG A 16 -12.442 12.491 -18.921 1.00 32.53 H new ATOM 0 HG3 ARG A 16 -11.303 11.925 -17.715 1.00 32.53 H new ATOM 0 HD2 ARG A 16 -12.982 11.600 -16.085 1.00 73.02 H new ATOM 0 HD3 ARG A 16 -14.109 12.677 -16.885 1.00 73.02 H new ATOM 0 HE ARG A 16 -13.462 10.387 -18.554 1.00 54.51 H new ATOM 0 HH11 ARG A 16 -15.397 11.491 -15.816 1.00 64.42 H new ATOM 0 HH12 ARG A 16 -16.648 10.267 -16.056 1.00 64.42 H new ATOM 0 HH21 ARG A 16 -15.071 8.818 -18.859 1.00 33.24 H new ATOM 0 HH22 ARG A 16 -16.464 8.759 -17.773 1.00 33.24 H new ATOM 279 N VAL A 17 -10.269 16.516 -16.840 1.00 20.12 N ATOM 280 CA VAL A 17 -9.587 17.721 -17.296 1.00 4.14 C ATOM 281 C VAL A 17 -8.095 17.657 -16.989 1.00 3.44 C ATOM 282 O VAL A 17 -7.263 18.043 -17.811 1.00 52.33 O ATOM 283 CB VAL A 17 -10.181 18.983 -16.643 1.00 5.33 C ATOM 284 CG1 VAL A 17 -9.436 20.226 -17.107 1.00 61.32 C ATOM 285 CG2 VAL A 17 -11.666 19.095 -16.953 1.00 24.41 C ATOM 0 H VAL A 17 -11.086 16.690 -16.255 1.00 20.12 H new ATOM 0 HA VAL A 17 -9.731 17.778 -18.375 1.00 4.14 H new ATOM 0 HB VAL A 17 -10.064 18.901 -15.562 1.00 5.33 H new ATOM 0 HG11 VAL A 17 -9.870 21.108 -16.635 1.00 61.32 H new ATOM 0 HG12 VAL A 17 -8.385 20.145 -16.829 1.00 61.32 H new ATOM 0 HG13 VAL A 17 -9.519 20.317 -18.190 1.00 61.32 H new ATOM 0 HG21 VAL A 17 -12.069 19.992 -16.484 1.00 24.41 H new ATOM 0 HG22 VAL A 17 -11.809 19.154 -18.032 1.00 24.41 H new ATOM 0 HG23 VAL A 17 -12.186 18.219 -16.566 1.00 24.41 H new ATOM 295 N LEU A 18 -7.762 17.168 -15.800 1.00 24.44 N ATOM 296 CA LEU A 18 -6.368 17.052 -15.383 1.00 14.13 C ATOM 297 C LEU A 18 -5.545 16.315 -16.434 1.00 23.13 C ATOM 298 O LEU A 18 -4.441 16.736 -16.781 1.00 20.41 O ATOM 299 CB LEU A 18 -6.276 16.322 -14.042 1.00 4.35 C ATOM 300 CG LEU A 18 -4.950 16.460 -13.293 1.00 5.13 C ATOM 301 CD1 LEU A 18 -5.191 16.893 -11.855 1.00 1.10 C ATOM 302 CD2 LEU A 18 -4.175 15.151 -13.334 1.00 61.15 C ATOM 0 H LEU A 18 -8.438 16.845 -15.107 1.00 24.44 H new ATOM 0 HA LEU A 18 -5.963 18.058 -15.271 1.00 14.13 H new ATOM 0 HB2 LEU A 18 -7.075 16.687 -13.397 1.00 4.35 H new ATOM 0 HB3 LEU A 18 -6.465 15.262 -14.214 1.00 4.35 H new ATOM 0 HG LEU A 18 -4.355 17.228 -13.787 1.00 5.13 H new ATOM 0 HD11 LEU A 18 -4.236 16.986 -11.338 1.00 1.10 H new ATOM 0 HD12 LEU A 18 -5.704 17.855 -11.846 1.00 1.10 H new ATOM 0 HD13 LEU A 18 -5.806 16.149 -11.349 1.00 1.10 H new ATOM 0 HD21 LEU A 18 -3.234 15.268 -12.796 1.00 61.15 H new ATOM 0 HD22 LEU A 18 -4.765 14.364 -12.865 1.00 61.15 H new ATOM 0 HD23 LEU A 18 -3.969 14.882 -14.370 1.00 61.15 H new ATOM 314 N LYS A 19 -6.089 15.213 -16.939 1.00 15.30 N ATOM 315 CA LYS A 19 -5.408 14.418 -17.954 1.00 1.25 C ATOM 316 C LYS A 19 -5.578 15.039 -19.336 1.00 51.04 C ATOM 317 O LYS A 19 -4.670 14.988 -20.166 1.00 71.51 O ATOM 318 CB LYS A 19 -5.947 12.986 -17.956 1.00 14.01 C ATOM 319 CG LYS A 19 -4.948 11.959 -17.454 1.00 24.30 C ATOM 320 CD LYS A 19 -5.399 10.542 -17.766 1.00 73.15 C ATOM 321 CE LYS A 19 -5.768 9.783 -16.501 1.00 72.32 C ATOM 322 NZ LYS A 19 -4.565 9.414 -15.705 1.00 70.31 N ATOM 0 H LYS A 19 -7.001 14.850 -16.661 1.00 15.30 H new ATOM 0 HA LYS A 19 -4.345 14.399 -17.712 1.00 1.25 H new ATOM 0 HB2 LYS A 19 -6.842 12.943 -17.336 1.00 14.01 H new ATOM 0 HB3 LYS A 19 -6.249 12.722 -18.970 1.00 14.01 H new ATOM 0 HG2 LYS A 19 -3.976 12.141 -17.912 1.00 24.30 H new ATOM 0 HG3 LYS A 19 -4.819 12.072 -16.378 1.00 24.30 H new ATOM 0 HD2 LYS A 19 -6.257 10.572 -18.437 1.00 73.15 H new ATOM 0 HD3 LYS A 19 -4.603 10.013 -18.290 1.00 73.15 H new ATOM 0 HE2 LYS A 19 -6.433 10.395 -15.891 1.00 72.32 H new ATOM 0 HE3 LYS A 19 -6.319 8.881 -16.766 1.00 72.32 H new ATOM 0 HZ1 LYS A 19 -4.851 8.826 -14.896 1.00 70.31 H new ATOM 0 HZ2 LYS A 19 -3.903 8.881 -16.304 1.00 70.31 H new ATOM 0 HZ3 LYS A 19 -4.100 10.277 -15.358 1.00 70.31 H new ATOM 336 N ARG A 20 -6.746 15.626 -19.577 1.00 1.33 N ATOM 337 CA ARG A 20 -7.034 16.257 -20.859 1.00 11.30 C ATOM 338 C ARG A 20 -5.941 17.255 -21.232 1.00 72.30 C ATOM 339 O ARG A 20 -5.476 17.285 -22.372 1.00 61.32 O ATOM 340 CB ARG A 20 -8.390 16.965 -20.810 1.00 63.52 C ATOM 341 CG ARG A 20 -9.575 16.015 -20.875 1.00 22.14 C ATOM 342 CD ARG A 20 -10.025 15.782 -22.308 1.00 51.43 C ATOM 343 NE ARG A 20 -9.715 14.431 -22.767 1.00 43.12 N ATOM 344 CZ ARG A 20 -9.857 14.032 -24.026 1.00 63.21 C ATOM 345 NH1 ARG A 20 -10.301 14.876 -24.947 1.00 33.03 N ATOM 346 NH2 ARG A 20 -9.553 12.786 -24.366 1.00 71.34 N ATOM 0 H ARG A 20 -7.508 15.678 -18.901 1.00 1.33 H new ATOM 0 HA ARG A 20 -7.066 15.477 -21.620 1.00 11.30 H new ATOM 0 HB2 ARG A 20 -8.453 17.549 -19.892 1.00 63.52 H new ATOM 0 HB3 ARG A 20 -8.453 17.669 -21.640 1.00 63.52 H new ATOM 0 HG2 ARG A 20 -9.305 15.063 -20.418 1.00 22.14 H new ATOM 0 HG3 ARG A 20 -10.402 16.424 -20.295 1.00 22.14 H new ATOM 0 HD2 ARG A 20 -11.099 15.953 -22.383 1.00 51.43 H new ATOM 0 HD3 ARG A 20 -9.541 16.507 -22.962 1.00 51.43 H new ATOM 0 HE ARG A 20 -9.371 13.757 -22.084 1.00 43.12 H new ATOM 0 HH11 ARG A 20 -10.535 15.835 -24.690 1.00 33.03 H new ATOM 0 HH12 ARG A 20 -10.409 14.566 -25.913 1.00 33.03 H new ATOM 0 HH21 ARG A 20 -9.210 12.134 -23.660 1.00 71.34 H new ATOM 0 HH22 ARG A 20 -9.662 12.480 -25.333 1.00 71.34 H new ATOM 360 N LEU A 21 -5.536 18.070 -20.264 1.00 72.24 N ATOM 361 CA LEU A 21 -4.498 19.069 -20.491 1.00 10.44 C ATOM 362 C LEU A 21 -3.242 18.428 -21.072 1.00 0.13 C ATOM 363 O LEU A 21 -2.540 19.035 -21.882 1.00 30.11 O ATOM 364 CB LEU A 21 -4.160 19.787 -19.183 1.00 22.02 C ATOM 365 CG LEU A 21 -3.971 21.301 -19.277 1.00 52.44 C ATOM 366 CD1 LEU A 21 -4.116 21.944 -17.907 1.00 2.13 C ATOM 367 CD2 LEU A 21 -2.615 21.633 -19.884 1.00 14.23 C ATOM 0 H LEU A 21 -5.910 18.059 -19.315 1.00 72.24 H new ATOM 0 HA LEU A 21 -4.878 19.795 -21.210 1.00 10.44 H new ATOM 0 HB2 LEU A 21 -4.955 19.584 -18.465 1.00 22.02 H new ATOM 0 HB3 LEU A 21 -3.246 19.352 -18.779 1.00 22.02 H new ATOM 0 HG LEU A 21 -4.747 21.704 -19.928 1.00 52.44 H new ATOM 0 HD11 LEU A 21 -3.978 23.022 -17.994 1.00 2.13 H new ATOM 0 HD12 LEU A 21 -5.110 21.736 -17.511 1.00 2.13 H new ATOM 0 HD13 LEU A 21 -3.364 21.536 -17.232 1.00 2.13 H new ATOM 0 HD21 LEU A 21 -2.498 22.715 -19.943 1.00 14.23 H new ATOM 0 HD22 LEU A 21 -1.825 21.216 -19.259 1.00 14.23 H new ATOM 0 HD23 LEU A 21 -2.550 21.206 -20.885 1.00 14.23 H new ATOM 379 N LEU A 22 -2.965 17.198 -20.655 1.00 33.44 N ATOM 380 CA LEU A 22 -1.795 16.472 -21.135 1.00 64.03 C ATOM 381 C LEU A 22 -2.026 15.939 -22.546 1.00 24.34 C ATOM 382 O LEU A 22 -1.272 16.248 -23.468 1.00 22.31 O ATOM 383 CB LEU A 22 -1.462 15.317 -20.189 1.00 70.12 C ATOM 384 CG LEU A 22 -0.695 15.689 -18.920 1.00 21.22 C ATOM 385 CD1 LEU A 22 -0.455 14.457 -18.061 1.00 32.12 C ATOM 386 CD2 LEU A 22 0.624 16.361 -19.271 1.00 63.14 C ATOM 0 H LEU A 22 -3.535 16.682 -19.985 1.00 33.44 H new ATOM 0 HA LEU A 22 -0.954 17.165 -21.161 1.00 64.03 H new ATOM 0 HB2 LEU A 22 -2.394 14.832 -19.897 1.00 70.12 H new ATOM 0 HB3 LEU A 22 -0.878 14.580 -20.740 1.00 70.12 H new ATOM 0 HG LEU A 22 -1.298 16.394 -18.348 1.00 21.22 H new ATOM 0 HD11 LEU A 22 0.092 14.741 -17.162 1.00 32.12 H new ATOM 0 HD12 LEU A 22 -1.412 14.018 -17.780 1.00 32.12 H new ATOM 0 HD13 LEU A 22 0.127 13.728 -18.625 1.00 32.12 H new ATOM 0 HD21 LEU A 22 1.156 16.619 -18.355 1.00 63.14 H new ATOM 0 HD22 LEU A 22 1.233 15.679 -19.865 1.00 63.14 H new ATOM 0 HD23 LEU A 22 0.429 17.267 -19.845 1.00 63.14 H new ATOM 398 N ALA A 23 -3.074 15.138 -22.705 1.00 71.14 N ATOM 399 CA ALA A 23 -3.407 14.565 -24.004 1.00 11.31 C ATOM 400 C ALA A 23 -3.455 15.642 -25.083 1.00 13.14 C ATOM 401 O ALA A 23 -3.005 15.427 -26.207 1.00 42.35 O ATOM 402 CB ALA A 23 -4.737 13.829 -23.931 1.00 24.03 C ATOM 0 H ALA A 23 -3.707 14.871 -21.951 1.00 71.14 H new ATOM 0 HA ALA A 23 -2.625 13.854 -24.271 1.00 11.31 H new ATOM 0 HB1 ALA A 23 -4.973 13.406 -24.908 1.00 24.03 H new ATOM 0 HB2 ALA A 23 -4.669 13.027 -23.195 1.00 24.03 H new ATOM 0 HB3 ALA A 23 -5.523 14.525 -23.638 1.00 24.03 H new ATOM 408 N MET A 24 -4.005 16.800 -24.732 1.00 50.11 N ATOM 409 CA MET A 24 -4.111 17.911 -25.671 1.00 72.44 C ATOM 410 C MET A 24 -2.765 18.607 -25.844 1.00 53.30 C ATOM 411 O MET A 24 -2.394 18.998 -26.952 1.00 34.32 O ATOM 412 CB MET A 24 -5.161 18.915 -25.191 1.00 25.34 C ATOM 413 CG MET A 24 -5.657 19.846 -26.285 1.00 32.42 C ATOM 414 SD MET A 24 -7.359 19.500 -26.771 1.00 1.41 S ATOM 415 CE MET A 24 -7.097 18.452 -28.199 1.00 30.51 C ATOM 0 H MET A 24 -4.384 16.993 -23.805 1.00 50.11 H new ATOM 0 HA MET A 24 -4.419 17.510 -26.637 1.00 72.44 H new ATOM 0 HB2 MET A 24 -6.009 18.371 -24.776 1.00 25.34 H new ATOM 0 HB3 MET A 24 -4.739 19.511 -24.382 1.00 25.34 H new ATOM 0 HG2 MET A 24 -5.584 20.877 -25.940 1.00 32.42 H new ATOM 0 HG3 MET A 24 -5.009 19.755 -27.156 1.00 32.42 H new ATOM 0 HE1 MET A 24 -8.060 18.154 -28.613 1.00 30.51 H new ATOM 0 HE2 MET A 24 -6.531 18.999 -28.953 1.00 30.51 H new ATOM 0 HE3 MET A 24 -6.540 17.564 -27.901 1.00 30.51 H new ATOM 425 N LEU A 25 -2.038 18.761 -24.743 1.00 31.51 N ATOM 426 CA LEU A 25 -0.733 19.411 -24.773 1.00 24.24 C ATOM 427 C LEU A 25 0.185 18.745 -25.793 1.00 75.33 C ATOM 428 O LEU A 25 0.582 19.362 -26.781 1.00 52.15 O ATOM 429 CB LEU A 25 -0.088 19.368 -23.386 1.00 62.21 C ATOM 430 CG LEU A 25 1.397 19.729 -23.325 1.00 14.34 C ATOM 431 CD1 LEU A 25 1.646 21.076 -23.986 1.00 70.31 C ATOM 432 CD2 LEU A 25 1.883 19.743 -21.883 1.00 11.13 C ATOM 0 H LEU A 25 -2.330 18.445 -23.818 1.00 31.51 H new ATOM 0 HA LEU A 25 -0.880 20.450 -25.068 1.00 24.24 H new ATOM 0 HB2 LEU A 25 -0.634 20.048 -22.732 1.00 62.21 H new ATOM 0 HB3 LEU A 25 -0.215 18.365 -22.979 1.00 62.21 H new ATOM 0 HG LEU A 25 1.959 18.970 -23.870 1.00 14.34 H new ATOM 0 HD11 LEU A 25 2.708 21.316 -23.933 1.00 70.31 H new ATOM 0 HD12 LEU A 25 1.335 21.032 -25.030 1.00 70.31 H new ATOM 0 HD13 LEU A 25 1.073 21.846 -23.469 1.00 70.31 H new ATOM 0 HD21 LEU A 25 2.942 20.002 -21.858 1.00 11.13 H new ATOM 0 HD22 LEU A 25 1.316 20.481 -21.315 1.00 11.13 H new ATOM 0 HD23 LEU A 25 1.740 18.757 -21.441 1.00 11.13 H new ATOM 444 N ARG A 26 0.515 17.481 -25.548 1.00 70.02 N ATOM 445 CA ARG A 26 1.384 16.731 -26.446 1.00 63.44 C ATOM 446 C ARG A 26 0.973 15.262 -26.500 1.00 4.04 C ATOM 447 O ARG A 26 0.327 14.823 -27.450 1.00 55.32 O ATOM 448 CB ARG A 26 2.842 16.848 -25.996 1.00 74.41 C ATOM 449 CG ARG A 26 3.785 15.915 -26.738 1.00 20.12 C ATOM 450 CD ARG A 26 5.212 16.439 -26.722 1.00 65.24 C ATOM 451 NE ARG A 26 5.591 17.033 -28.002 1.00 23.13 N ATOM 452 CZ ARG A 26 6.770 17.602 -28.227 1.00 42.13 C ATOM 453 NH1 ARG A 26 7.680 17.654 -27.264 1.00 63.55 N ATOM 454 NH2 ARG A 26 7.041 18.121 -29.418 1.00 72.22 N ATOM 0 H ARG A 26 0.194 16.955 -24.735 1.00 70.02 H new ATOM 0 HA ARG A 26 1.284 17.155 -27.445 1.00 63.44 H new ATOM 0 HB2 ARG A 26 3.176 17.876 -26.137 1.00 74.41 H new ATOM 0 HB3 ARG A 26 2.902 16.638 -24.928 1.00 74.41 H new ATOM 0 HG2 ARG A 26 3.754 14.926 -26.281 1.00 20.12 H new ATOM 0 HG3 ARG A 26 3.449 15.801 -27.769 1.00 20.12 H new ATOM 0 HD2 ARG A 26 5.316 17.183 -25.932 1.00 65.24 H new ATOM 0 HD3 ARG A 26 5.895 15.624 -26.484 1.00 65.24 H new ATOM 0 HE ARG A 26 4.913 17.009 -28.764 1.00 23.13 H new ATOM 0 HH11 ARG A 26 7.476 17.256 -26.347 1.00 63.55 H new ATOM 0 HH12 ARG A 26 8.584 18.092 -27.440 1.00 63.55 H new ATOM 0 HH21 ARG A 26 6.344 18.083 -30.161 1.00 72.22 H new ATOM 0 HH22 ARG A 26 7.947 18.558 -29.590 1.00 72.22 H new ATOM 468 N GLN A 27 1.354 14.509 -25.473 1.00 64.20 N ATOM 469 CA GLN A 27 1.026 13.090 -25.404 1.00 65.32 C ATOM 470 C GLN A 27 1.589 12.462 -24.133 1.00 64.14 C ATOM 471 O GLN A 27 1.996 11.299 -24.130 1.00 51.43 O ATOM 472 CB GLN A 27 1.571 12.359 -26.633 1.00 32.33 C ATOM 473 CG GLN A 27 0.567 11.413 -27.272 1.00 62.30 C ATOM 474 CD GLN A 27 0.847 9.959 -26.947 1.00 33.43 C ATOM 475 OE1 GLN A 27 0.600 9.502 -25.830 1.00 64.11 O ATOM 476 NE2 GLN A 27 1.364 9.222 -27.923 1.00 52.12 N ATOM 0 H GLN A 27 1.890 14.858 -24.678 1.00 64.20 H new ATOM 0 HA GLN A 27 -0.060 12.994 -25.384 1.00 65.32 H new ATOM 0 HB2 GLN A 27 1.887 13.095 -27.373 1.00 32.33 H new ATOM 0 HB3 GLN A 27 2.458 11.794 -26.346 1.00 32.33 H new ATOM 0 HG2 GLN A 27 -0.436 11.671 -26.933 1.00 62.30 H new ATOM 0 HG3 GLN A 27 0.582 11.549 -28.353 1.00 62.30 H new ATOM 0 HE21 GLN A 27 1.553 9.641 -28.833 1.00 52.12 H new ATOM 0 HE22 GLN A 27 1.572 8.236 -27.762 1.00 52.12 H new ATOM 485 N HIS A 28 1.611 13.238 -23.055 1.00 14.52 N ATOM 486 CA HIS A 28 2.124 12.758 -21.777 1.00 12.02 C ATOM 487 C HIS A 28 1.420 11.471 -21.358 1.00 34.02 C ATOM 488 O HIS A 28 0.249 11.262 -21.673 1.00 14.00 O ATOM 489 CB HIS A 28 1.945 13.826 -20.697 1.00 74.23 C ATOM 490 CG HIS A 28 2.838 13.634 -19.511 1.00 5.21 C ATOM 491 ND1 HIS A 28 2.614 12.674 -18.547 1.00 11.33 N ATOM 492 CD2 HIS A 28 3.965 14.285 -19.137 1.00 32.12 C ATOM 493 CE1 HIS A 28 3.562 12.744 -17.630 1.00 5.21 C ATOM 494 NE2 HIS A 28 4.395 13.713 -17.965 1.00 2.22 N ATOM 0 H HIS A 28 1.279 14.202 -23.041 1.00 14.52 H new ATOM 0 HA HIS A 28 3.187 12.548 -21.896 1.00 12.02 H new ATOM 0 HB2 HIS A 28 2.138 14.807 -21.132 1.00 74.23 H new ATOM 0 HB3 HIS A 28 0.907 13.824 -20.364 1.00 74.23 H new ATOM 0 HD2 HIS A 28 4.437 15.102 -19.662 1.00 32.12 H new ATOM 0 HE1 HIS A 28 3.642 12.116 -16.755 1.00 5.21 H new ATOM 0 HE2 HIS A 28 5.223 13.991 -17.439 1.00 2.22 H new ATOM 502 N ALA A 29 2.142 10.612 -20.647 1.00 31.45 N ATOM 503 CA ALA A 29 1.586 9.346 -20.184 1.00 0.13 C ATOM 504 C ALA A 29 1.572 9.277 -18.660 1.00 52.24 C ATOM 505 O ALA A 29 2.528 8.809 -18.041 1.00 53.42 O ATOM 506 CB ALA A 29 2.376 8.180 -20.759 1.00 45.44 C ATOM 0 H ALA A 29 3.113 10.769 -20.379 1.00 31.45 H new ATOM 0 HA ALA A 29 0.556 9.281 -20.535 1.00 0.13 H new ATOM 0 HB1 ALA A 29 1.949 7.242 -20.405 1.00 45.44 H new ATOM 0 HB2 ALA A 29 2.330 8.211 -21.848 1.00 45.44 H new ATOM 0 HB3 ALA A 29 3.415 8.251 -20.437 1.00 45.44 H new ATOM 512 N PHE A 30 0.482 9.747 -18.062 1.00 23.54 N ATOM 513 CA PHE A 30 0.345 9.740 -16.610 1.00 34.41 C ATOM 514 C PHE A 30 0.547 8.334 -16.051 1.00 41.21 C ATOM 515 O PHE A 30 -0.416 7.613 -15.796 1.00 73.31 O ATOM 516 CB PHE A 30 -1.033 10.268 -16.204 1.00 42.34 C ATOM 517 CG PHE A 30 -1.176 10.495 -14.727 1.00 15.43 C ATOM 518 CD1 PHE A 30 -0.613 11.609 -14.125 1.00 45.15 C ATOM 519 CD2 PHE A 30 -1.876 9.595 -13.939 1.00 1.52 C ATOM 520 CE1 PHE A 30 -0.743 11.820 -12.766 1.00 23.12 C ATOM 521 CE2 PHE A 30 -2.010 9.801 -12.579 1.00 2.34 C ATOM 522 CZ PHE A 30 -1.443 10.916 -11.992 1.00 32.44 C ATOM 0 H PHE A 30 -0.318 10.137 -18.560 1.00 23.54 H new ATOM 0 HA PHE A 30 1.114 10.392 -16.195 1.00 34.41 H new ATOM 0 HB2 PHE A 30 -1.223 11.205 -16.728 1.00 42.34 H new ATOM 0 HB3 PHE A 30 -1.795 9.560 -16.530 1.00 42.34 H new ATOM 0 HD1 PHE A 30 -0.066 12.321 -14.726 1.00 45.15 H new ATOM 0 HD2 PHE A 30 -2.322 8.722 -14.393 1.00 1.52 H new ATOM 0 HE1 PHE A 30 -0.297 12.691 -12.309 1.00 23.12 H new ATOM 0 HE2 PHE A 30 -2.557 9.092 -11.976 1.00 2.34 H new ATOM 0 HZ PHE A 30 -1.547 11.080 -10.930 1.00 32.44 H new TER 532 PHE A 30