USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 245 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 Set 1.1: A 22 SER OG : rot 150:sc= -0.184 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.208 K(o=0.024,f=-0.95) USER MOD Single : A 1 GLU N :NH3+ 148:sc= 0.0166 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.151 F(o=-1.7,f=-0.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 33 THR OG1 : rot -43:sc= -0.56 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.293 0.061 0.170 1.00 22.54 N ATOM 2 CA GLU A 1 2.113 0.079 -1.035 1.00 51.54 C ATOM 3 C GLU A 1 1.882 1.362 -1.830 1.00 24.21 C ATOM 4 O GLU A 1 0.871 2.042 -1.653 1.00 62.00 O ATOM 5 CB GLU A 1 1.802 -1.138 -1.909 1.00 44.42 C ATOM 6 CG GLU A 1 2.957 -2.120 -2.017 1.00 35.13 C ATOM 7 CD GLU A 1 3.825 -1.869 -3.234 1.00 51.02 C ATOM 8 OE1 GLU A 1 3.716 -0.774 -3.824 1.00 52.41 O ATOM 9 OE2 GLU A 1 4.613 -2.767 -3.597 1.00 72.11 O ATOM 0 H1 GLU A 1 1.028 -0.919 0.395 1.00 22.54 H new ATOM 0 H2 GLU A 1 1.832 0.464 0.963 1.00 22.54 H new ATOM 0 H3 GLU A 1 0.433 0.625 0.013 1.00 22.54 H new ATOM 0 HA GLU A 1 3.160 0.042 -0.732 1.00 51.54 H new ATOM 0 HB2 GLU A 1 0.933 -1.655 -1.502 1.00 44.42 H new ATOM 0 HB3 GLU A 1 1.531 -0.798 -2.908 1.00 44.42 H new ATOM 0 HG2 GLU A 1 3.570 -2.054 -1.118 1.00 35.13 H new ATOM 0 HG3 GLU A 1 2.563 -3.135 -2.060 1.00 35.13 H new ATOM 16 N CYS A 2 2.828 1.686 -2.706 1.00 14.23 N ATOM 17 CA CYS A 2 2.730 2.886 -3.527 1.00 41.54 C ATOM 18 C CYS A 2 1.752 2.679 -4.680 1.00 34.32 C ATOM 19 O CYS A 2 1.597 1.566 -5.184 1.00 3.04 O ATOM 20 CB CYS A 2 4.107 3.268 -4.075 1.00 53.12 C ATOM 21 SG CYS A 2 4.722 2.156 -5.380 1.00 22.31 S ATOM 0 H CYS A 2 3.671 1.134 -2.865 1.00 14.23 H new ATOM 0 HA CYS A 2 2.358 3.696 -2.899 1.00 41.54 H new ATOM 0 HB2 CYS A 2 4.060 4.283 -4.470 1.00 53.12 H new ATOM 0 HB3 CYS A 2 4.823 3.278 -3.253 1.00 53.12 H new ATOM 26 N ARG A 3 1.094 3.757 -5.092 1.00 12.41 N ATOM 27 CA ARG A 3 0.130 3.694 -6.184 1.00 32.32 C ATOM 28 C ARG A 3 0.768 4.133 -7.498 1.00 53.15 C ATOM 29 O ARG A 3 1.774 4.842 -7.505 1.00 41.53 O ATOM 30 CB ARG A 3 -1.083 4.573 -5.874 1.00 2.31 C ATOM 31 CG ARG A 3 -1.748 4.248 -4.546 1.00 44.23 C ATOM 32 CD ARG A 3 -3.194 3.820 -4.738 1.00 13.43 C ATOM 33 NE ARG A 3 -3.320 2.733 -5.705 1.00 12.32 N ATOM 34 CZ ARG A 3 -4.486 2.247 -6.116 1.00 41.35 C ATOM 35 NH1 ARG A 3 -5.620 2.750 -5.648 1.00 20.40 N ATOM 36 NH2 ARG A 3 -4.519 1.257 -6.999 1.00 42.11 N ATOM 0 H ARG A 3 1.211 4.685 -4.686 1.00 12.41 H new ATOM 0 HA ARG A 3 -0.197 2.659 -6.287 1.00 32.32 H new ATOM 0 HB2 ARG A 3 -0.772 5.618 -5.869 1.00 2.31 H new ATOM 0 HB3 ARG A 3 -1.815 4.462 -6.674 1.00 2.31 H new ATOM 0 HG2 ARG A 3 -1.195 3.453 -4.046 1.00 44.23 H new ATOM 0 HG3 ARG A 3 -1.709 5.121 -3.895 1.00 44.23 H new ATOM 0 HD2 ARG A 3 -3.608 3.503 -3.781 1.00 13.43 H new ATOM 0 HD3 ARG A 3 -3.783 4.674 -5.074 1.00 13.43 H new ATOM 0 HE ARG A 3 -2.466 2.325 -6.086 1.00 12.32 H new ATOM 0 HH11 ARG A 3 -5.599 3.512 -4.971 1.00 20.40 H new ATOM 0 HH12 ARG A 3 -6.514 2.375 -5.965 1.00 20.40 H new ATOM 0 HH21 ARG A 3 -3.649 0.869 -7.363 1.00 42.11 H new ATOM 0 HH22 ARG A 3 -5.415 0.884 -7.314 1.00 42.11 H new ATOM 50 N TYR A 4 0.176 3.707 -8.609 1.00 30.34 N ATOM 51 CA TYR A 4 0.688 4.053 -9.929 1.00 52.51 C ATOM 52 C TYR A 4 -0.123 5.189 -10.547 1.00 4.14 C ATOM 53 O TYR A 4 -0.982 5.780 -9.892 1.00 44.35 O ATOM 54 CB TYR A 4 0.657 2.831 -10.848 1.00 54.33 C ATOM 55 CG TYR A 4 -0.722 2.232 -11.012 1.00 23.31 C ATOM 56 CD1 TYR A 4 -1.184 1.254 -10.139 1.00 41.43 C ATOM 57 CD2 TYR A 4 -1.562 2.644 -12.039 1.00 33.51 C ATOM 58 CE1 TYR A 4 -2.442 0.703 -10.286 1.00 12.33 C ATOM 59 CE2 TYR A 4 -2.823 2.099 -12.192 1.00 2.10 C ATOM 60 CZ TYR A 4 -3.258 1.129 -11.313 1.00 41.12 C ATOM 61 OH TYR A 4 -4.513 0.584 -11.462 1.00 25.35 O ATOM 0 H TYR A 4 -0.659 3.121 -8.621 1.00 30.34 H new ATOM 0 HA TYR A 4 1.719 4.387 -9.815 1.00 52.51 H new ATOM 0 HB2 TYR A 4 1.040 3.114 -11.828 1.00 54.33 H new ATOM 0 HB3 TYR A 4 1.329 2.071 -10.451 1.00 54.33 H new ATOM 0 HD1 TYR A 4 -0.549 0.919 -9.332 1.00 41.43 H new ATOM 0 HD2 TYR A 4 -1.224 3.403 -12.729 1.00 33.51 H new ATOM 0 HE1 TYR A 4 -2.785 -0.058 -9.600 1.00 12.33 H new ATOM 0 HE2 TYR A 4 -3.464 2.431 -12.995 1.00 2.10 H new ATOM 0 HH TYR A 4 -4.958 0.994 -12.232 1.00 25.35 H new ATOM 71 N TRP A 5 0.157 5.487 -11.810 1.00 41.11 N ATOM 72 CA TRP A 5 -0.546 6.551 -12.518 1.00 2.43 C ATOM 73 C TRP A 5 -2.056 6.392 -12.379 1.00 2.51 C ATOM 74 O TRP A 5 -2.592 5.295 -12.536 1.00 64.45 O ATOM 75 CB TRP A 5 -0.155 6.554 -13.996 1.00 65.44 C ATOM 76 CG TRP A 5 -0.433 7.857 -14.683 1.00 34.44 C ATOM 77 CD1 TRP A 5 -0.107 9.105 -14.235 1.00 64.13 C ATOM 78 CD2 TRP A 5 -1.098 8.039 -15.938 1.00 3.13 C ATOM 79 NE1 TRP A 5 -0.528 10.053 -15.137 1.00 21.52 N ATOM 80 CE2 TRP A 5 -1.138 9.424 -16.190 1.00 41.41 C ATOM 81 CE3 TRP A 5 -1.660 7.167 -16.874 1.00 15.43 C ATOM 82 CZ2 TRP A 5 -1.720 9.955 -17.338 1.00 62.25 C ATOM 83 CZ3 TRP A 5 -2.238 7.695 -18.013 1.00 1.52 C ATOM 84 CH2 TRP A 5 -2.263 9.078 -18.238 1.00 14.32 C ATOM 0 H TRP A 5 0.866 5.007 -12.365 1.00 41.11 H new ATOM 0 HA TRP A 5 -0.257 7.502 -12.072 1.00 2.43 H new ATOM 0 HB2 TRP A 5 0.907 6.325 -14.084 1.00 65.44 H new ATOM 0 HB3 TRP A 5 -0.696 5.759 -14.509 1.00 65.44 H new ATOM 0 HD1 TRP A 5 0.406 9.316 -13.308 1.00 64.13 H new ATOM 0 HE1 TRP A 5 -0.406 11.061 -15.038 1.00 21.52 H new ATOM 0 HE3 TRP A 5 -1.643 6.100 -16.710 1.00 15.43 H new ATOM 0 HZ2 TRP A 5 -1.742 11.021 -17.512 1.00 62.25 H new ATOM 0 HZ3 TRP A 5 -2.678 7.031 -18.742 1.00 1.52 H new ATOM 0 HH2 TRP A 5 -2.720 9.459 -19.139 1.00 14.32 H new ATOM 95 N LEU A 6 -2.737 7.494 -12.084 1.00 35.34 N ATOM 96 CA LEU A 6 -4.187 7.476 -11.924 1.00 14.20 C ATOM 97 C LEU A 6 -4.606 6.467 -10.859 1.00 41.41 C ATOM 98 O LEU A 6 -5.729 5.966 -10.872 1.00 70.41 O ATOM 99 CB LEU A 6 -4.863 7.140 -13.255 1.00 2.03 C ATOM 100 CG LEU A 6 -4.299 7.844 -14.490 1.00 35.31 C ATOM 101 CD1 LEU A 6 -5.189 7.595 -15.698 1.00 13.41 C ATOM 102 CD2 LEU A 6 -4.151 9.336 -14.232 1.00 40.12 C ATOM 0 H LEU A 6 -2.309 8.410 -11.951 1.00 35.34 H new ATOM 0 HA LEU A 6 -4.504 8.468 -11.602 1.00 14.20 H new ATOM 0 HB2 LEU A 6 -4.796 6.064 -13.412 1.00 2.03 H new ATOM 0 HB3 LEU A 6 -5.922 7.385 -13.174 1.00 2.03 H new ATOM 0 HG LEU A 6 -3.312 7.433 -14.701 1.00 35.31 H new ATOM 0 HD11 LEU A 6 -4.773 8.103 -16.568 1.00 13.41 H new ATOM 0 HD12 LEU A 6 -5.244 6.524 -15.895 1.00 13.41 H new ATOM 0 HD13 LEU A 6 -6.189 7.979 -15.498 1.00 13.41 H new ATOM 0 HD21 LEU A 6 -3.748 9.821 -15.121 1.00 40.12 H new ATOM 0 HD22 LEU A 6 -5.126 9.763 -13.996 1.00 40.12 H new ATOM 0 HD23 LEU A 6 -3.473 9.495 -13.394 1.00 40.12 H new ATOM 114 N GLY A 7 -3.694 6.176 -9.936 1.00 12.30 N ATOM 115 CA GLY A 7 -3.988 5.230 -8.875 1.00 53.53 C ATOM 116 C GLY A 7 -4.966 5.785 -7.859 1.00 14.02 C ATOM 117 O GLY A 7 -5.830 5.064 -7.360 1.00 40.35 O ATOM 0 H GLY A 7 -2.757 6.578 -9.904 1.00 12.30 H new ATOM 0 HA2 GLY A 7 -4.398 4.318 -9.309 1.00 53.53 H new ATOM 0 HA3 GLY A 7 -3.062 4.955 -8.371 1.00 53.53 H new ATOM 121 N GLY A 8 -4.830 7.071 -7.549 1.00 31.25 N ATOM 122 CA GLY A 8 -5.715 7.699 -6.585 1.00 4.13 C ATOM 123 C GLY A 8 -5.075 7.842 -5.218 1.00 2.11 C ATOM 124 O GLY A 8 -5.276 7.003 -4.339 1.00 52.41 O ATOM 0 H GLY A 8 -4.123 7.689 -7.948 1.00 31.25 H new ATOM 0 HA2 GLY A 8 -6.006 8.683 -6.951 1.00 4.13 H new ATOM 0 HA3 GLY A 8 -6.627 7.109 -6.496 1.00 4.13 H new ATOM 128 N CYS A 9 -4.300 8.906 -5.037 1.00 40.45 N ATOM 129 CA CYS A 9 -3.626 9.156 -3.769 1.00 52.10 C ATOM 130 C CYS A 9 -4.589 9.763 -2.752 1.00 44.11 C ATOM 131 O CYS A 9 -5.791 9.855 -2.998 1.00 51.33 O ATOM 132 CB CYS A 9 -2.432 10.089 -3.977 1.00 44.12 C ATOM 133 SG CYS A 9 -2.890 11.811 -4.355 1.00 52.14 S ATOM 0 H CYS A 9 -4.123 9.610 -5.754 1.00 40.45 H new ATOM 0 HA CYS A 9 -3.269 8.202 -3.381 1.00 52.10 H new ATOM 0 HB2 CYS A 9 -1.815 10.077 -3.079 1.00 44.12 H new ATOM 0 HB3 CYS A 9 -1.819 9.701 -4.790 1.00 44.12 H new ATOM 138 N SER A 10 -4.050 10.176 -1.609 1.00 71.21 N ATOM 139 CA SER A 10 -4.861 10.771 -0.553 1.00 63.21 C ATOM 140 C SER A 10 -4.002 11.626 0.374 1.00 34.32 C ATOM 141 O SER A 10 -2.839 11.901 0.083 1.00 61.22 O ATOM 142 CB SER A 10 -5.569 9.679 0.251 1.00 12.23 C ATOM 143 OG SER A 10 -6.961 9.932 0.338 1.00 21.23 O ATOM 0 H SER A 10 -3.056 10.110 -1.391 1.00 71.21 H new ATOM 0 HA SER A 10 -5.610 11.411 -1.020 1.00 63.21 H new ATOM 0 HB2 SER A 10 -5.401 8.710 -0.219 1.00 12.23 H new ATOM 0 HB3 SER A 10 -5.142 9.626 1.253 1.00 12.23 H new ATOM 0 HG SER A 10 -7.391 9.219 0.855 1.00 21.23 H new ATOM 149 N ALA A 11 -4.586 12.043 1.493 1.00 71.11 N ATOM 150 CA ALA A 11 -3.876 12.865 2.465 1.00 65.23 C ATOM 151 C ALA A 11 -2.847 12.041 3.232 1.00 1.34 C ATOM 152 O ALA A 11 -1.891 12.583 3.785 1.00 44.42 O ATOM 153 CB ALA A 11 -4.859 13.514 3.427 1.00 74.31 C ATOM 0 H ALA A 11 -5.549 11.825 1.749 1.00 71.11 H new ATOM 0 HA ALA A 11 -3.346 13.648 1.923 1.00 65.23 H new ATOM 0 HB1 ALA A 11 -4.314 14.125 4.147 1.00 74.31 H new ATOM 0 HB2 ALA A 11 -5.553 14.143 2.869 1.00 74.31 H new ATOM 0 HB3 ALA A 11 -5.416 12.740 3.955 1.00 74.31 H new ATOM 159 N GLY A 12 -3.051 10.728 3.263 1.00 23.33 N ATOM 160 CA GLY A 12 -2.133 9.851 3.967 1.00 41.01 C ATOM 161 C GLY A 12 -1.601 8.740 3.084 1.00 63.21 C ATOM 162 O GLY A 12 -1.130 7.717 3.580 1.00 25.10 O ATOM 0 H GLY A 12 -3.835 10.256 2.813 1.00 23.33 H new ATOM 0 HA2 GLY A 12 -1.298 10.437 4.351 1.00 41.01 H new ATOM 0 HA3 GLY A 12 -2.640 9.415 4.828 1.00 41.01 H new ATOM 166 N GLN A 13 -1.677 8.940 1.772 1.00 14.33 N ATOM 167 CA GLN A 13 -1.201 7.945 0.819 1.00 53.12 C ATOM 168 C GLN A 13 0.059 8.430 0.110 1.00 61.31 C ATOM 169 O GLN A 13 0.502 9.561 0.311 1.00 1.10 O ATOM 170 CB GLN A 13 -2.290 7.631 -0.209 1.00 21.22 C ATOM 171 CG GLN A 13 -3.063 6.357 0.094 1.00 10.41 C ATOM 172 CD GLN A 13 -3.946 5.923 -1.059 1.00 33.32 C ATOM 173 OE1 GLN A 13 -3.365 5.834 -2.249 1.00 33.03 O flip ATOM 174 NE2 GLN A 13 -5.138 5.670 -0.882 1.00 61.53 N flip ATOM 0 H GLN A 13 -2.064 9.782 1.345 1.00 14.33 H new ATOM 0 HA GLN A 13 -0.959 7.037 1.371 1.00 53.12 H new ATOM 0 HB2 GLN A 13 -2.988 8.467 -0.254 1.00 21.22 H new ATOM 0 HB3 GLN A 13 -1.833 7.543 -1.195 1.00 21.22 H new ATOM 0 HG2 GLN A 13 -2.361 5.558 0.330 1.00 10.41 H new ATOM 0 HG3 GLN A 13 -3.679 6.512 0.980 1.00 10.41 H new ATOM 0 HE21 GLN A 13 -5.544 5.752 0.050 1.00 61.53 H new ATOM 0 HE22 GLN A 13 -5.720 5.379 -1.668 1.00 61.53 H new ATOM 183 N THR A 14 0.634 7.566 -0.721 1.00 60.13 N ATOM 184 CA THR A 14 1.844 7.905 -1.459 1.00 63.11 C ATOM 185 C THR A 14 1.766 7.414 -2.900 1.00 33.51 C ATOM 186 O THR A 14 0.889 6.623 -3.250 1.00 53.23 O ATOM 187 CB THR A 14 3.096 7.305 -0.791 1.00 71.45 C ATOM 188 OG1 THR A 14 2.889 7.186 0.620 1.00 11.25 O ATOM 189 CG2 THR A 14 4.319 8.169 -1.059 1.00 60.42 C ATOM 0 H THR A 14 0.281 6.626 -0.900 1.00 60.13 H new ATOM 0 HA THR A 14 1.923 8.992 -1.453 1.00 63.11 H new ATOM 0 HB THR A 14 3.269 6.317 -1.216 1.00 71.45 H new ATOM 0 HG1 THR A 14 3.689 6.802 1.037 1.00 11.25 H new ATOM 0 HG21 THR A 14 5.190 7.725 -0.578 1.00 60.42 H new ATOM 0 HG22 THR A 14 4.491 8.233 -2.133 1.00 60.42 H new ATOM 0 HG23 THR A 14 4.153 9.169 -0.658 1.00 60.42 H new ATOM 197 N CYS A 15 2.688 7.885 -3.732 1.00 51.42 N ATOM 198 CA CYS A 15 2.724 7.494 -5.136 1.00 53.01 C ATOM 199 C CYS A 15 4.082 6.902 -5.501 1.00 41.43 C ATOM 200 O CYS A 15 5.122 7.375 -5.041 1.00 52.42 O ATOM 201 CB CYS A 15 2.422 8.698 -6.031 1.00 4.03 C ATOM 202 SG CYS A 15 0.756 9.397 -5.800 1.00 1.20 S ATOM 0 H CYS A 15 3.421 8.539 -3.458 1.00 51.42 H new ATOM 0 HA CYS A 15 1.961 6.732 -5.295 1.00 53.01 H new ATOM 0 HB2 CYS A 15 3.161 9.476 -5.837 1.00 4.03 H new ATOM 0 HB3 CYS A 15 2.538 8.401 -7.073 1.00 4.03 H new ATOM 207 N CYS A 16 4.065 5.865 -6.332 1.00 4.13 N ATOM 208 CA CYS A 16 5.294 5.208 -6.760 1.00 23.34 C ATOM 209 C CYS A 16 6.274 6.217 -7.350 1.00 4.53 C ATOM 210 O CYS A 16 5.950 7.394 -7.509 1.00 41.53 O ATOM 211 CB CYS A 16 4.983 4.120 -7.790 1.00 4.11 C ATOM 212 SG CYS A 16 4.005 2.731 -7.133 1.00 11.23 S ATOM 0 H CYS A 16 3.213 5.462 -6.722 1.00 4.13 H new ATOM 0 HA CYS A 16 5.755 4.750 -5.885 1.00 23.34 H new ATOM 0 HB2 CYS A 16 4.443 4.568 -8.624 1.00 4.11 H new ATOM 0 HB3 CYS A 16 5.921 3.733 -8.189 1.00 4.11 H new ATOM 217 N LYS A 17 7.475 5.749 -7.672 1.00 42.04 N ATOM 218 CA LYS A 17 8.503 6.609 -8.246 1.00 65.34 C ATOM 219 C LYS A 17 8.043 7.194 -9.577 1.00 54.14 C ATOM 220 O LYS A 17 7.168 6.637 -10.242 1.00 43.44 O ATOM 221 CB LYS A 17 9.802 5.823 -8.445 1.00 13.12 C ATOM 222 CG LYS A 17 11.050 6.686 -8.384 1.00 42.13 C ATOM 223 CD LYS A 17 11.752 6.558 -7.043 1.00 24.50 C ATOM 224 CE LYS A 17 12.888 5.547 -7.103 1.00 11.31 C ATOM 225 NZ LYS A 17 14.218 6.198 -6.949 1.00 43.32 N ATOM 0 H LYS A 17 7.761 4.778 -7.545 1.00 42.04 H new ATOM 0 HA LYS A 17 8.684 7.429 -7.551 1.00 65.34 H new ATOM 0 HB2 LYS A 17 9.869 5.048 -7.681 1.00 13.12 H new ATOM 0 HB3 LYS A 17 9.767 5.317 -9.410 1.00 13.12 H new ATOM 0 HG2 LYS A 17 11.733 6.396 -9.182 1.00 42.13 H new ATOM 0 HG3 LYS A 17 10.781 7.728 -8.557 1.00 42.13 H new ATOM 0 HD2 LYS A 17 12.144 7.530 -6.742 1.00 24.50 H new ATOM 0 HD3 LYS A 17 11.033 6.254 -6.282 1.00 24.50 H new ATOM 0 HE2 LYS A 17 12.754 4.803 -6.317 1.00 11.31 H new ATOM 0 HE3 LYS A 17 12.852 5.016 -8.054 1.00 11.31 H new ATOM 0 HZ1 LYS A 17 14.965 5.476 -6.995 1.00 43.32 H new ATOM 0 HZ2 LYS A 17 14.357 6.890 -7.713 1.00 43.32 H new ATOM 0 HZ3 LYS A 17 14.262 6.684 -6.030 1.00 43.32 H new ATOM 239 N HIS A 18 8.637 8.319 -9.961 1.00 41.35 N ATOM 240 CA HIS A 18 8.289 8.979 -11.215 1.00 35.21 C ATOM 241 C HIS A 18 6.828 9.419 -11.209 1.00 52.41 C ATOM 242 O HIS A 18 6.231 9.640 -12.264 1.00 32.13 O ATOM 243 CB HIS A 18 8.547 8.044 -12.397 1.00 35.54 C ATOM 244 CG HIS A 18 9.863 8.279 -13.070 1.00 65.41 C ATOM 245 ND1 HIS A 18 9.978 8.610 -14.404 1.00 23.42 N ATOM 246 CD2 HIS A 18 11.127 8.231 -12.586 1.00 35.32 C ATOM 247 CE1 HIS A 18 11.255 8.753 -14.711 1.00 40.32 C ATOM 248 NE2 HIS A 18 11.973 8.529 -13.625 1.00 52.23 N ATOM 0 H HIS A 18 9.362 8.793 -9.422 1.00 41.35 H new ATOM 0 HA HIS A 18 8.917 9.864 -11.318 1.00 35.21 H new ATOM 0 HB2 HIS A 18 8.505 7.012 -12.049 1.00 35.54 H new ATOM 0 HB3 HIS A 18 7.748 8.166 -13.128 1.00 35.54 H new ATOM 0 HD2 HIS A 18 11.416 8.001 -11.571 1.00 35.32 H new ATOM 0 HE1 HIS A 18 11.646 9.010 -15.685 1.00 40.32 H new ATOM 0 HE2 HIS A 18 12.991 8.571 -13.568 1.00 52.23 H new ATOM 256 N LEU A 19 6.258 9.545 -10.016 1.00 33.01 N ATOM 257 CA LEU A 19 4.866 9.959 -9.873 1.00 21.35 C ATOM 258 C LEU A 19 4.694 10.884 -8.672 1.00 71.21 C ATOM 259 O LEU A 19 5.517 10.889 -7.756 1.00 54.42 O ATOM 260 CB LEU A 19 3.962 8.734 -9.721 1.00 24.22 C ATOM 261 CG LEU A 19 3.991 7.731 -10.875 1.00 41.41 C ATOM 262 CD1 LEU A 19 3.714 6.325 -10.368 1.00 34.14 C ATOM 263 CD2 LEU A 19 2.983 8.122 -11.946 1.00 43.41 C ATOM 0 H LEU A 19 6.738 9.367 -9.134 1.00 33.01 H new ATOM 0 HA LEU A 19 4.580 10.504 -10.773 1.00 21.35 H new ATOM 0 HB2 LEU A 19 4.242 8.212 -8.806 1.00 24.22 H new ATOM 0 HB3 LEU A 19 2.936 9.078 -9.591 1.00 24.22 H new ATOM 0 HG LEU A 19 4.987 7.745 -11.318 1.00 41.41 H new ATOM 0 HD11 LEU A 19 3.739 5.625 -11.204 1.00 34.14 H new ATOM 0 HD12 LEU A 19 4.473 6.045 -9.638 1.00 34.14 H new ATOM 0 HD13 LEU A 19 2.731 6.295 -9.898 1.00 34.14 H new ATOM 0 HD21 LEU A 19 3.017 7.397 -12.760 1.00 43.41 H new ATOM 0 HD22 LEU A 19 1.982 8.137 -11.515 1.00 43.41 H new ATOM 0 HD23 LEU A 19 3.227 9.112 -12.331 1.00 43.41 H new ATOM 275 N VAL A 20 3.618 11.664 -8.682 1.00 73.12 N ATOM 276 CA VAL A 20 3.335 12.591 -7.593 1.00 21.12 C ATOM 277 C VAL A 20 1.848 12.610 -7.259 1.00 54.14 C ATOM 278 O VAL A 20 1.000 12.503 -8.146 1.00 51.21 O ATOM 279 CB VAL A 20 3.791 14.021 -7.940 1.00 74.32 C ATOM 280 CG1 VAL A 20 5.305 14.133 -7.858 1.00 43.44 C ATOM 281 CG2 VAL A 20 3.292 14.417 -9.321 1.00 40.55 C ATOM 0 H VAL A 20 2.928 11.672 -9.433 1.00 73.12 H new ATOM 0 HA VAL A 20 3.894 12.240 -6.726 1.00 21.12 H new ATOM 0 HB VAL A 20 3.361 14.709 -7.212 1.00 74.32 H new ATOM 0 HG11 VAL A 20 5.609 15.150 -8.106 1.00 43.44 H new ATOM 0 HG12 VAL A 20 5.633 13.893 -6.847 1.00 43.44 H new ATOM 0 HG13 VAL A 20 5.760 13.436 -8.562 1.00 43.44 H new ATOM 0 HG21 VAL A 20 3.623 15.430 -9.551 1.00 40.55 H new ATOM 0 HG22 VAL A 20 3.692 13.727 -10.064 1.00 40.55 H new ATOM 0 HG23 VAL A 20 2.203 14.378 -9.339 1.00 40.55 H new ATOM 291 N CYS A 21 1.537 12.747 -5.975 1.00 14.52 N ATOM 292 CA CYS A 21 0.151 12.781 -5.522 1.00 62.03 C ATOM 293 C CYS A 21 -0.529 14.079 -5.947 1.00 44.43 C ATOM 294 O CYS A 21 -0.414 15.102 -5.272 1.00 1.20 O ATOM 295 CB CYS A 21 0.086 12.633 -4.001 1.00 31.50 C ATOM 296 SG CYS A 21 -1.577 12.880 -3.300 1.00 54.14 S ATOM 0 H CYS A 21 2.226 12.836 -5.229 1.00 14.52 H new ATOM 0 HA CYS A 21 -0.377 11.947 -5.985 1.00 62.03 H new ATOM 0 HB2 CYS A 21 0.440 11.639 -3.728 1.00 31.50 H new ATOM 0 HB3 CYS A 21 0.770 13.350 -3.547 1.00 31.50 H new ATOM 301 N SER A 22 -1.237 14.030 -7.071 1.00 63.21 N ATOM 302 CA SER A 22 -1.932 15.202 -7.589 1.00 13.34 C ATOM 303 C SER A 22 -3.170 15.513 -6.752 1.00 42.01 C ATOM 304 O SER A 22 -4.222 14.900 -6.929 1.00 73.52 O ATOM 305 CB SER A 22 -2.332 14.981 -9.049 1.00 12.13 C ATOM 306 OG SER A 22 -2.562 16.215 -9.707 1.00 62.31 O ATOM 0 H SER A 22 -1.344 13.191 -7.640 1.00 63.21 H new ATOM 0 HA SER A 22 -1.252 16.052 -7.531 1.00 13.34 H new ATOM 0 HB2 SER A 22 -1.545 14.431 -9.566 1.00 12.13 H new ATOM 0 HB3 SER A 22 -3.232 14.368 -9.094 1.00 12.13 H new ATOM 0 HG SER A 22 -2.343 16.124 -10.658 1.00 62.31 H new ATOM 312 N ARG A 23 -3.035 16.470 -5.840 1.00 4.10 N ATOM 313 CA ARG A 23 -4.140 16.862 -4.974 1.00 52.45 C ATOM 314 C ARG A 23 -5.265 17.500 -5.785 1.00 10.23 C ATOM 315 O ARG A 23 -6.411 17.555 -5.338 1.00 71.54 O ATOM 316 CB ARG A 23 -3.654 17.838 -3.901 1.00 32.22 C ATOM 317 CG ARG A 23 -2.386 17.385 -3.196 1.00 44.55 C ATOM 318 CD ARG A 23 -2.027 18.312 -2.045 1.00 40.12 C ATOM 319 NE ARG A 23 -0.980 19.261 -2.412 1.00 44.24 N ATOM 320 CZ ARG A 23 -0.292 19.975 -1.528 1.00 41.22 C ATOM 321 NH1 ARG A 23 -0.540 19.848 -0.232 1.00 25.21 N ATOM 322 NH2 ARG A 23 0.646 20.818 -1.940 1.00 42.51 N ATOM 0 H ARG A 23 -2.171 16.988 -5.682 1.00 4.10 H new ATOM 0 HA ARG A 23 -4.526 15.965 -4.491 1.00 52.45 H new ATOM 0 HB2 ARG A 23 -3.477 18.811 -4.360 1.00 32.22 H new ATOM 0 HB3 ARG A 23 -4.443 17.974 -3.161 1.00 32.22 H new ATOM 0 HG2 ARG A 23 -2.520 16.371 -2.820 1.00 44.55 H new ATOM 0 HG3 ARG A 23 -1.563 17.354 -3.910 1.00 44.55 H new ATOM 0 HD2 ARG A 23 -2.916 18.858 -1.728 1.00 40.12 H new ATOM 0 HD3 ARG A 23 -1.696 17.719 -1.192 1.00 40.12 H new ATOM 0 HE ARG A 23 -0.765 19.382 -3.402 1.00 44.24 H new ATOM 0 HH11 ARG A 23 -1.260 19.201 0.088 1.00 25.21 H new ATOM 0 HH12 ARG A 23 -0.010 20.397 0.445 1.00 25.21 H new ATOM 0 HH21 ARG A 23 0.839 20.918 -2.936 1.00 42.51 H new ATOM 0 HH22 ARG A 23 1.174 21.366 -1.260 1.00 42.51 H new ATOM 336 N ARG A 24 -4.929 17.982 -6.977 1.00 21.12 N ATOM 337 CA ARG A 24 -5.910 18.617 -7.848 1.00 42.53 C ATOM 338 C ARG A 24 -6.641 17.578 -8.693 1.00 12.04 C ATOM 339 O ARG A 24 -7.872 17.528 -8.707 1.00 4.35 O ATOM 340 CB ARG A 24 -5.228 19.641 -8.758 1.00 62.11 C ATOM 341 CG ARG A 24 -4.877 20.942 -8.055 1.00 45.03 C ATOM 342 CD ARG A 24 -6.123 21.681 -7.595 1.00 34.32 C ATOM 343 NE ARG A 24 -6.235 21.712 -6.139 1.00 22.00 N ATOM 344 CZ ARG A 24 -5.443 22.437 -5.357 1.00 12.32 C ATOM 345 NH1 ARG A 24 -4.488 23.188 -5.888 1.00 61.30 N ATOM 346 NH2 ARG A 24 -5.607 22.413 -4.040 1.00 43.42 N ATOM 0 H ARG A 24 -3.985 17.945 -7.361 1.00 21.12 H new ATOM 0 HA ARG A 24 -6.640 19.128 -7.220 1.00 42.53 H new ATOM 0 HB2 ARG A 24 -4.318 19.202 -9.167 1.00 62.11 H new ATOM 0 HB3 ARG A 24 -5.884 19.859 -9.601 1.00 62.11 H new ATOM 0 HG2 ARG A 24 -4.239 20.732 -7.196 1.00 45.03 H new ATOM 0 HG3 ARG A 24 -4.304 21.578 -8.730 1.00 45.03 H new ATOM 0 HD2 ARG A 24 -6.102 22.701 -7.979 1.00 34.32 H new ATOM 0 HD3 ARG A 24 -7.006 21.200 -8.016 1.00 34.32 H new ATOM 0 HE ARG A 24 -6.961 21.146 -5.699 1.00 22.00 H new ATOM 0 HH11 ARG A 24 -4.360 23.210 -6.900 1.00 61.30 H new ATOM 0 HH12 ARG A 24 -3.881 23.744 -5.285 1.00 61.30 H new ATOM 0 HH21 ARG A 24 -6.342 21.838 -3.628 1.00 43.42 H new ATOM 0 HH22 ARG A 24 -4.998 22.970 -3.440 1.00 43.42 H new ATOM 360 N HIS A 25 -5.876 16.750 -9.396 1.00 62.41 N ATOM 361 CA HIS A 25 -6.451 15.711 -10.243 1.00 70.13 C ATOM 362 C HIS A 25 -7.131 14.636 -9.400 1.00 4.42 C ATOM 363 O HIS A 25 -8.102 14.017 -9.831 1.00 15.33 O ATOM 364 CB HIS A 25 -5.368 15.079 -11.119 1.00 11.53 C ATOM 365 CG HIS A 25 -5.057 15.872 -12.351 1.00 25.21 C ATOM 366 ND1 HIS A 25 -5.665 15.643 -13.567 1.00 32.32 N ATOM 367 CD2 HIS A 25 -4.196 16.897 -12.550 1.00 45.01 C ATOM 368 CE1 HIS A 25 -5.191 16.492 -14.461 1.00 22.40 C ATOM 369 NE2 HIS A 25 -4.298 17.264 -13.869 1.00 43.13 N ATOM 0 H HIS A 25 -4.856 16.778 -9.396 1.00 62.41 H new ATOM 0 HA HIS A 25 -7.201 16.174 -10.884 1.00 70.13 H new ATOM 0 HB2 HIS A 25 -4.457 14.964 -10.531 1.00 11.53 H new ATOM 0 HB3 HIS A 25 -5.687 14.078 -11.411 1.00 11.53 H new ATOM 0 HD1 HIS A 25 -6.371 14.929 -13.748 1.00 32.32 H new ATOM 0 HD2 HIS A 25 -3.549 17.343 -11.809 1.00 45.01 H new ATOM 0 HE1 HIS A 25 -5.484 16.546 -15.499 1.00 22.40 H new ATOM 377 N GLY A 26 -6.611 14.420 -8.195 1.00 72.31 N ATOM 378 CA GLY A 26 -7.180 13.419 -7.311 1.00 42.21 C ATOM 379 C GLY A 26 -6.557 12.051 -7.507 1.00 40.20 C ATOM 380 O GLY A 26 -7.112 11.042 -7.073 1.00 24.41 O ATOM 0 H GLY A 26 -5.807 14.920 -7.816 1.00 72.31 H new ATOM 0 HA2 GLY A 26 -7.043 13.732 -6.276 1.00 42.21 H new ATOM 0 HA3 GLY A 26 -8.254 13.354 -7.484 1.00 42.21 H new ATOM 384 N TRP A 27 -5.403 12.017 -8.163 1.00 50.14 N ATOM 385 CA TRP A 27 -4.705 10.762 -8.417 1.00 73.25 C ATOM 386 C TRP A 27 -3.233 11.010 -8.727 1.00 11.14 C ATOM 387 O TRP A 27 -2.837 12.130 -9.053 1.00 32.42 O ATOM 388 CB TRP A 27 -5.364 10.014 -9.578 1.00 42.32 C ATOM 389 CG TRP A 27 -5.363 10.790 -10.861 1.00 21.32 C ATOM 390 CD1 TRP A 27 -4.270 11.226 -11.554 1.00 10.43 C ATOM 391 CD2 TRP A 27 -6.509 11.221 -11.602 1.00 12.50 C ATOM 392 NE1 TRP A 27 -4.668 11.904 -12.681 1.00 60.31 N ATOM 393 CE2 TRP A 27 -6.037 11.914 -12.734 1.00 63.11 C ATOM 394 CE3 TRP A 27 -7.888 11.089 -11.421 1.00 34.11 C ATOM 395 CZ2 TRP A 27 -6.896 12.471 -13.677 1.00 44.44 C ATOM 396 CZ3 TRP A 27 -8.740 11.643 -12.358 1.00 4.01 C ATOM 397 CH2 TRP A 27 -8.241 12.327 -13.475 1.00 32.41 C ATOM 0 H TRP A 27 -4.931 12.844 -8.529 1.00 50.14 H new ATOM 0 HA TRP A 27 -4.769 10.151 -7.517 1.00 73.25 H new ATOM 0 HB2 TRP A 27 -4.845 9.068 -9.733 1.00 42.32 H new ATOM 0 HB3 TRP A 27 -6.392 9.772 -9.308 1.00 42.32 H new ATOM 0 HD1 TRP A 27 -3.244 11.062 -11.260 1.00 10.43 H new ATOM 0 HE1 TRP A 27 -4.045 12.331 -13.367 1.00 60.31 H new ATOM 0 HE3 TRP A 27 -8.282 10.563 -10.564 1.00 34.11 H new ATOM 0 HZ2 TRP A 27 -6.514 12.999 -14.538 1.00 44.44 H new ATOM 0 HZ3 TRP A 27 -9.808 11.547 -12.227 1.00 4.01 H new ATOM 0 HH2 TRP A 27 -8.932 12.749 -14.190 1.00 32.41 H new ATOM 408 N CYS A 28 -2.426 9.960 -8.622 1.00 64.04 N ATOM 409 CA CYS A 28 -0.996 10.064 -8.891 1.00 34.04 C ATOM 410 C CYS A 28 -0.742 10.408 -10.355 1.00 65.34 C ATOM 411 O CYS A 28 -1.220 9.721 -11.258 1.00 54.10 O ATOM 412 CB CYS A 28 -0.292 8.754 -8.533 1.00 35.50 C ATOM 413 SG CYS A 28 -0.531 8.229 -6.805 1.00 2.13 S ATOM 0 H CYS A 28 -2.737 9.027 -8.353 1.00 64.04 H new ATOM 0 HA CYS A 28 -0.592 10.866 -8.273 1.00 34.04 H new ATOM 0 HB2 CYS A 28 -0.655 7.967 -9.194 1.00 35.50 H new ATOM 0 HB3 CYS A 28 0.776 8.864 -8.724 1.00 35.50 H new ATOM 418 N VAL A 29 0.016 11.476 -10.584 1.00 24.34 N ATOM 419 CA VAL A 29 0.337 11.911 -11.938 1.00 33.51 C ATOM 420 C VAL A 29 1.830 11.784 -12.217 1.00 2.11 C ATOM 421 O VAL A 29 2.640 11.706 -11.293 1.00 10.30 O ATOM 422 CB VAL A 29 -0.097 13.369 -12.177 1.00 33.15 C ATOM 423 CG1 VAL A 29 -1.614 13.483 -12.167 1.00 51.13 C ATOM 424 CG2 VAL A 29 0.521 14.286 -11.132 1.00 50.01 C ATOM 0 H VAL A 29 0.419 12.056 -9.848 1.00 24.34 H new ATOM 0 HA VAL A 29 -0.213 11.260 -12.618 1.00 33.51 H new ATOM 0 HB VAL A 29 0.261 13.680 -13.158 1.00 33.15 H new ATOM 0 HG11 VAL A 29 -1.902 14.520 -12.337 1.00 51.13 H new ATOM 0 HG12 VAL A 29 -2.031 12.856 -12.955 1.00 51.13 H new ATOM 0 HG13 VAL A 29 -1.997 13.154 -11.201 1.00 51.13 H new ATOM 0 HG21 VAL A 29 0.204 15.313 -11.316 1.00 50.01 H new ATOM 0 HG22 VAL A 29 0.195 13.978 -10.139 1.00 50.01 H new ATOM 0 HG23 VAL A 29 1.608 14.226 -11.192 1.00 50.01 H new ATOM 434 N TRP A 30 2.188 11.765 -13.496 1.00 34.23 N ATOM 435 CA TRP A 30 3.585 11.648 -13.897 1.00 1.42 C ATOM 436 C TRP A 30 4.414 12.792 -13.321 1.00 73.44 C ATOM 437 O TRP A 30 4.185 13.958 -13.641 1.00 50.30 O ATOM 438 CB TRP A 30 3.700 11.636 -15.422 1.00 50.20 C ATOM 439 CG TRP A 30 3.172 10.381 -16.048 1.00 35.15 C ATOM 440 CD1 TRP A 30 2.248 10.290 -17.050 1.00 2.52 C ATOM 441 CD2 TRP A 30 3.534 9.037 -15.711 1.00 12.44 C ATOM 442 NE1 TRP A 30 2.015 8.972 -17.356 1.00 73.52 N ATOM 443 CE2 TRP A 30 2.792 8.183 -16.549 1.00 53.05 C ATOM 444 CE3 TRP A 30 4.414 8.473 -14.784 1.00 22.12 C ATOM 445 CZ2 TRP A 30 2.904 6.797 -16.486 1.00 71.32 C ATOM 446 CZ3 TRP A 30 4.524 7.097 -14.722 1.00 62.10 C ATOM 447 CH2 TRP A 30 3.773 6.271 -15.569 1.00 43.24 C ATOM 0 H TRP A 30 1.530 11.829 -14.273 1.00 34.23 H new ATOM 0 HA TRP A 30 3.973 10.709 -13.503 1.00 1.42 H new ATOM 0 HB2 TRP A 30 3.158 12.491 -15.827 1.00 50.20 H new ATOM 0 HB3 TRP A 30 4.746 11.760 -15.701 1.00 50.20 H new ATOM 0 HD1 TRP A 30 1.771 11.131 -17.531 1.00 2.52 H new ATOM 0 HE1 TRP A 30 1.368 8.635 -18.069 1.00 73.52 H new ATOM 0 HE3 TRP A 30 4.998 9.101 -14.128 1.00 22.12 H new ATOM 0 HZ2 TRP A 30 2.325 6.159 -17.138 1.00 71.32 H new ATOM 0 HZ3 TRP A 30 5.201 6.650 -14.008 1.00 62.10 H new ATOM 0 HH2 TRP A 30 3.882 5.199 -15.497 1.00 43.24 H new ATOM 458 N ASP A 31 5.376 12.450 -12.472 1.00 62.40 N ATOM 459 CA ASP A 31 6.240 13.448 -11.853 1.00 10.30 C ATOM 460 C ASP A 31 7.159 14.089 -12.888 1.00 62.45 C ATOM 461 O ASP A 31 7.955 13.407 -13.533 1.00 22.12 O ATOM 462 CB ASP A 31 7.072 12.813 -10.738 1.00 12.23 C ATOM 463 CG ASP A 31 7.844 13.841 -9.934 1.00 52.21 C ATOM 464 OD1 ASP A 31 7.483 15.035 -9.996 1.00 62.14 O ATOM 465 OD2 ASP A 31 8.809 13.452 -9.244 1.00 1.15 O ATOM 0 H ASP A 31 5.577 11.489 -12.196 1.00 62.40 H new ATOM 0 HA ASP A 31 5.607 14.225 -11.425 1.00 10.30 H new ATOM 0 HB2 ASP A 31 6.415 12.254 -10.072 1.00 12.23 H new ATOM 0 HB3 ASP A 31 7.770 12.097 -11.172 1.00 12.23 H new ATOM 470 N GLY A 32 7.042 15.404 -13.043 1.00 44.05 N ATOM 471 CA GLY A 32 7.868 16.114 -14.003 1.00 11.11 C ATOM 472 C GLY A 32 7.066 16.655 -15.170 1.00 14.45 C ATOM 473 O GLY A 32 7.518 17.552 -15.882 1.00 43.01 O ATOM 0 H GLY A 32 6.390 15.990 -12.521 1.00 44.05 H new ATOM 0 HA2 GLY A 32 8.375 16.938 -13.502 1.00 11.11 H new ATOM 0 HA3 GLY A 32 8.642 15.444 -14.378 1.00 11.11 H new ATOM 477 N THR A 33 5.870 16.109 -15.368 1.00 30.01 N ATOM 478 CA THR A 33 5.004 16.540 -16.458 1.00 11.11 C ATOM 479 C THR A 33 3.779 17.277 -15.928 1.00 43.43 C ATOM 480 O THR A 33 3.320 18.249 -16.528 1.00 51.42 O ATOM 481 CB THR A 33 4.540 15.346 -17.313 1.00 21.21 C ATOM 482 OG1 THR A 33 3.549 14.593 -16.606 1.00 32.54 O ATOM 483 CG2 THR A 33 5.714 14.444 -17.665 1.00 53.32 C ATOM 0 H THR A 33 5.479 15.367 -14.787 1.00 30.01 H new ATOM 0 HA THR A 33 5.591 17.216 -17.080 1.00 11.11 H new ATOM 0 HB THR A 33 4.110 15.734 -18.237 1.00 21.21 H new ATOM 0 HG1 THR A 33 3.824 14.487 -15.671 1.00 32.54 H new ATOM 0 HG21 THR A 33 5.362 13.608 -18.269 1.00 53.32 H new ATOM 0 HG22 THR A 33 6.454 15.013 -18.229 1.00 53.32 H new ATOM 0 HG23 THR A 33 6.168 14.065 -16.750 1.00 53.32 H new ATOM 491 N PHE A 34 3.255 16.810 -14.800 1.00 74.45 N ATOM 492 CA PHE A 34 2.082 17.425 -14.190 1.00 0.11 C ATOM 493 C PHE A 34 2.284 18.928 -14.017 1.00 61.34 C ATOM 494 O PHE A 34 3.389 19.441 -14.195 1.00 31.32 O ATOM 495 CB PHE A 34 1.789 16.780 -12.834 1.00 73.50 C ATOM 496 CG PHE A 34 2.757 17.179 -11.758 1.00 0.33 C ATOM 497 CD1 PHE A 34 4.037 16.649 -11.727 1.00 34.32 C ATOM 498 CD2 PHE A 34 2.388 18.086 -10.777 1.00 50.13 C ATOM 499 CE1 PHE A 34 4.929 17.014 -10.737 1.00 2.40 C ATOM 500 CE2 PHE A 34 3.277 18.456 -9.785 1.00 75.12 C ATOM 501 CZ PHE A 34 4.549 17.920 -9.766 1.00 22.03 C ATOM 0 H PHE A 34 3.624 16.008 -14.290 1.00 74.45 H new ATOM 0 HA PHE A 34 1.232 17.264 -14.853 1.00 0.11 H new ATOM 0 HB2 PHE A 34 0.780 17.051 -12.522 1.00 73.50 H new ATOM 0 HB3 PHE A 34 1.808 15.696 -12.945 1.00 73.50 H new ATOM 0 HD1 PHE A 34 4.341 15.943 -12.485 1.00 34.32 H new ATOM 0 HD2 PHE A 34 1.394 18.509 -10.788 1.00 50.13 H new ATOM 0 HE1 PHE A 34 5.923 16.591 -10.722 1.00 2.40 H new ATOM 0 HE2 PHE A 34 2.977 19.163 -9.026 1.00 75.12 H new ATOM 0 HZ PHE A 34 5.246 18.209 -8.993 1.00 22.03 H new ATOM 511 N SER A 35 1.208 19.627 -13.671 1.00 5.42 N ATOM 512 CA SER A 35 1.266 21.072 -13.478 1.00 75.24 C ATOM 513 C SER A 35 0.824 21.450 -12.068 1.00 31.32 C ATOM 514 O SER A 35 0.939 22.604 -11.659 1.00 54.24 O ATOM 515 CB SER A 35 0.383 21.780 -14.508 1.00 62.02 C ATOM 516 OG SER A 35 -0.098 20.868 -15.481 1.00 2.33 O ATOM 0 H SER A 35 0.286 19.217 -13.519 1.00 5.42 H new ATOM 0 HA SER A 35 2.299 21.391 -13.614 1.00 75.24 H new ATOM 0 HB2 SER A 35 -0.458 22.256 -14.004 1.00 62.02 H new ATOM 0 HB3 SER A 35 0.952 22.571 -14.996 1.00 62.02 H new ATOM 0 HG SER A 35 -0.661 21.345 -16.126 1.00 2.33 H new TER 522 SER A 35