USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 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 160:sc= -0.0768 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.209 K(o=0.13,f=-0.84) USER MOD Single : A 1 GLU N :NH3+ -121:sc= 0.121 (180deg=0.00933) 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 : amide:sc= -1.99 K(o=-2,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=-0.013) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.311 -0.178 -0.207 1.00 61.53 N ATOM 2 CA GLU A 1 2.318 0.016 -1.244 1.00 11.20 C ATOM 3 C GLU A 1 2.069 1.313 -2.008 1.00 14.52 C ATOM 4 O GLU A 1 1.056 1.983 -1.803 1.00 75.02 O ATOM 5 CB GLU A 1 2.319 -1.167 -2.214 1.00 31.43 C ATOM 6 CG GLU A 1 3.001 -2.407 -1.660 1.00 75.41 C ATOM 7 CD GLU A 1 2.023 -3.372 -1.017 1.00 24.12 C ATOM 8 OE1 GLU A 1 1.356 -4.124 -1.758 1.00 11.44 O ATOM 9 OE2 GLU A 1 1.927 -3.375 0.228 1.00 32.45 O ATOM 0 H1 GLU A 1 1.776 -0.243 0.721 1.00 61.53 H new ATOM 0 H2 GLU A 1 0.652 0.626 -0.209 1.00 61.53 H new ATOM 0 H3 GLU A 1 0.786 -1.056 -0.393 1.00 61.53 H new ATOM 0 HA GLU A 1 3.292 0.080 -0.760 1.00 11.20 H new ATOM 0 HB2 GLU A 1 1.290 -1.414 -2.474 1.00 31.43 H new ATOM 0 HB3 GLU A 1 2.818 -0.869 -3.136 1.00 31.43 H new ATOM 0 HG2 GLU A 1 3.532 -2.916 -2.465 1.00 75.41 H new ATOM 0 HG3 GLU A 1 3.748 -2.108 -0.924 1.00 75.41 H new ATOM 16 N CYS A 2 3.000 1.663 -2.889 1.00 21.22 N ATOM 17 CA CYS A 2 2.884 2.880 -3.683 1.00 71.53 C ATOM 18 C CYS A 2 1.892 2.690 -4.827 1.00 73.31 C ATOM 19 O CYS A 2 1.733 1.586 -5.348 1.00 64.33 O ATOM 20 CB CYS A 2 4.251 3.282 -4.241 1.00 33.02 C ATOM 21 SG CYS A 2 4.855 2.203 -5.579 1.00 10.34 S ATOM 0 H CYS A 2 3.844 1.120 -3.071 1.00 21.22 H new ATOM 0 HA CYS A 2 2.516 3.674 -3.034 1.00 71.53 H new ATOM 0 HB2 CYS A 2 4.193 4.305 -4.612 1.00 33.02 H new ATOM 0 HB3 CYS A 2 4.978 3.278 -3.429 1.00 33.02 H new ATOM 26 N ARG A 3 1.227 3.774 -5.212 1.00 74.01 N ATOM 27 CA ARG A 3 0.249 3.727 -6.293 1.00 4.20 C ATOM 28 C ARG A 3 0.867 4.202 -7.605 1.00 60.42 C ATOM 29 O ARG A 3 1.863 4.925 -7.608 1.00 64.14 O ATOM 30 CB ARG A 3 -0.966 4.590 -5.948 1.00 31.41 C ATOM 31 CG ARG A 3 -1.614 4.226 -4.622 1.00 2.33 C ATOM 32 CD ARG A 3 -3.063 3.803 -4.807 1.00 25.42 C ATOM 33 NE ARG A 3 -3.518 2.925 -3.732 1.00 64.32 N ATOM 34 CZ ARG A 3 -4.720 2.361 -3.703 1.00 60.45 C ATOM 35 NH1 ARG A 3 -5.583 2.581 -4.685 1.00 50.34 N ATOM 36 NH2 ARG A 3 -5.061 1.573 -2.691 1.00 42.41 N ATOM 0 H ARG A 3 1.347 4.696 -4.792 1.00 74.01 H new ATOM 0 HA ARG A 3 -0.072 2.692 -6.415 1.00 4.20 H new ATOM 0 HB2 ARG A 3 -0.662 5.636 -5.919 1.00 31.41 H new ATOM 0 HB3 ARG A 3 -1.706 4.495 -6.743 1.00 31.41 H new ATOM 0 HG2 ARG A 3 -1.055 3.417 -4.153 1.00 2.33 H new ATOM 0 HG3 ARG A 3 -1.567 5.080 -3.946 1.00 2.33 H new ATOM 0 HD2 ARG A 3 -3.697 4.689 -4.845 1.00 25.42 H new ATOM 0 HD3 ARG A 3 -3.172 3.292 -5.763 1.00 25.42 H new ATOM 0 HE ARG A 3 -2.877 2.735 -2.961 1.00 64.32 H new ATOM 0 HH11 ARG A 3 -5.324 3.185 -5.465 1.00 50.34 H new ATOM 0 HH12 ARG A 3 -6.505 2.146 -4.660 1.00 50.34 H new ATOM 0 HH21 ARG A 3 -4.400 1.400 -1.934 1.00 42.41 H new ATOM 0 HH22 ARG A 3 -5.985 1.141 -2.670 1.00 42.41 H new ATOM 50 N TYR A 4 0.269 3.789 -8.717 1.00 42.24 N ATOM 51 CA TYR A 4 0.762 4.169 -10.036 1.00 10.20 C ATOM 52 C TYR A 4 -0.065 5.311 -10.619 1.00 35.05 C ATOM 53 O TYR A 4 -0.924 5.878 -9.943 1.00 31.45 O ATOM 54 CB TYR A 4 0.730 2.967 -10.981 1.00 51.34 C ATOM 55 CG TYR A 4 -0.645 2.357 -11.139 1.00 4.21 C ATOM 56 CD1 TYR A 4 -1.082 1.352 -10.285 1.00 64.33 C ATOM 57 CD2 TYR A 4 -1.506 2.785 -12.142 1.00 3.44 C ATOM 58 CE1 TYR A 4 -2.336 0.791 -10.426 1.00 33.33 C ATOM 59 CE2 TYR A 4 -2.763 2.231 -12.288 1.00 44.44 C ATOM 60 CZ TYR A 4 -3.173 1.234 -11.428 1.00 52.34 C ATOM 61 OH TYR A 4 -4.424 0.679 -11.572 1.00 61.23 O ATOM 0 H TYR A 4 -0.557 3.191 -8.732 1.00 42.24 H new ATOM 0 HA TYR A 4 1.792 4.510 -9.927 1.00 10.20 H new ATOM 0 HB2 TYR A 4 1.096 3.276 -11.960 1.00 51.34 H new ATOM 0 HB3 TYR A 4 1.416 2.205 -10.610 1.00 51.34 H new ATOM 0 HD1 TYR A 4 -0.430 1.004 -9.498 1.00 64.33 H new ATOM 0 HD2 TYR A 4 -1.187 3.564 -12.819 1.00 3.44 H new ATOM 0 HE1 TYR A 4 -2.659 0.009 -9.755 1.00 33.33 H new ATOM 0 HE2 TYR A 4 -3.421 2.577 -13.071 1.00 44.44 H new ATOM 0 HH TYR A 4 -4.886 1.104 -12.324 1.00 61.23 H new ATOM 71 N TRP A 5 0.199 5.642 -11.877 1.00 4.10 N ATOM 72 CA TRP A 5 -0.521 6.716 -12.552 1.00 64.24 C ATOM 73 C TRP A 5 -2.028 6.536 -12.407 1.00 63.23 C ATOM 74 O TRP A 5 -2.553 5.438 -12.598 1.00 51.23 O ATOM 75 CB TRP A 5 -0.140 6.760 -14.033 1.00 40.31 C ATOM 76 CG TRP A 5 -0.438 8.077 -14.684 1.00 12.12 C ATOM 77 CD1 TRP A 5 -0.123 9.317 -14.207 1.00 2.24 C ATOM 78 CD2 TRP A 5 -1.113 8.284 -15.929 1.00 50.05 C ATOM 79 NE1 TRP A 5 -0.561 10.283 -15.081 1.00 21.33 N ATOM 80 CE2 TRP A 5 -1.171 9.675 -16.146 1.00 22.21 C ATOM 81 CE3 TRP A 5 -1.672 7.430 -16.884 1.00 11.20 C ATOM 82 CZ2 TRP A 5 -1.766 10.228 -17.276 1.00 73.34 C ATOM 83 CZ3 TRP A 5 -2.263 7.981 -18.005 1.00 71.43 C ATOM 84 CH2 TRP A 5 -2.306 9.368 -18.195 1.00 1.35 C ATOM 0 H TRP A 5 0.906 5.183 -12.451 1.00 4.10 H new ATOM 0 HA TRP A 5 -0.240 7.659 -12.083 1.00 64.24 H new ATOM 0 HB2 TRP A 5 0.924 6.546 -14.134 1.00 40.31 H new ATOM 0 HB3 TRP A 5 -0.676 5.972 -14.562 1.00 40.31 H new ATOM 0 HD1 TRP A 5 0.394 9.510 -13.279 1.00 2.24 H new ATOM 0 HE1 TRP A 5 -0.450 11.289 -14.957 1.00 21.33 H new ATOM 0 HE3 TRP A 5 -1.643 6.359 -16.748 1.00 11.20 H new ATOM 0 HZ2 TRP A 5 -1.801 11.297 -17.423 1.00 73.34 H new ATOM 0 HZ3 TRP A 5 -2.700 7.330 -18.748 1.00 71.43 H new ATOM 0 HH2 TRP A 5 -2.774 9.767 -19.083 1.00 1.35 H new ATOM 95 N LEU A 6 -2.719 7.619 -12.069 1.00 64.21 N ATOM 96 CA LEU A 6 -4.167 7.580 -11.899 1.00 1.12 C ATOM 97 C LEU A 6 -4.564 6.547 -10.849 1.00 14.40 C ATOM 98 O LEU A 6 -5.682 6.034 -10.861 1.00 32.23 O ATOM 99 CB LEU A 6 -4.848 7.259 -13.230 1.00 53.11 C ATOM 100 CG LEU A 6 -4.311 8.001 -14.455 1.00 35.41 C ATOM 101 CD1 LEU A 6 -5.201 7.750 -15.663 1.00 0.32 C ATOM 102 CD2 LEU A 6 -4.203 9.492 -14.170 1.00 64.53 C ATOM 0 H LEU A 6 -2.300 8.535 -11.907 1.00 64.21 H new ATOM 0 HA LEU A 6 -4.495 8.562 -11.558 1.00 1.12 H new ATOM 0 HB2 LEU A 6 -4.760 6.188 -13.411 1.00 53.11 H new ATOM 0 HB3 LEU A 6 -5.911 7.479 -13.134 1.00 53.11 H new ATOM 0 HG LEU A 6 -3.314 7.621 -14.679 1.00 35.41 H new ATOM 0 HD11 LEU A 6 -4.804 8.286 -16.525 1.00 0.32 H new ATOM 0 HD12 LEU A 6 -5.227 6.682 -15.880 1.00 0.32 H new ATOM 0 HD13 LEU A 6 -6.210 8.102 -15.451 1.00 0.32 H new ATOM 0 HD21 LEU A 6 -3.819 10.004 -15.052 1.00 64.53 H new ATOM 0 HD22 LEU A 6 -5.188 9.887 -13.921 1.00 64.53 H new ATOM 0 HD23 LEU A 6 -3.524 9.654 -13.333 1.00 64.53 H new ATOM 114 N GLY A 7 -3.641 6.249 -9.940 1.00 1.21 N ATOM 115 CA GLY A 7 -3.915 5.281 -8.894 1.00 63.13 C ATOM 116 C GLY A 7 -4.884 5.808 -7.855 1.00 41.30 C ATOM 117 O GLY A 7 -5.738 5.073 -7.363 1.00 34.31 O ATOM 0 H GLY A 7 -2.708 6.661 -9.909 1.00 1.21 H new ATOM 0 HA2 GLY A 7 -4.324 4.374 -9.340 1.00 63.13 H new ATOM 0 HA3 GLY A 7 -2.980 5.003 -8.407 1.00 63.13 H new ATOM 121 N GLY A 8 -4.750 7.088 -7.518 1.00 73.24 N ATOM 122 CA GLY A 8 -5.627 7.691 -6.531 1.00 63.43 C ATOM 123 C GLY A 8 -4.973 7.806 -5.169 1.00 4.13 C ATOM 124 O GLY A 8 -5.161 6.947 -4.306 1.00 50.45 O ATOM 0 H GLY A 8 -4.050 7.717 -7.911 1.00 73.24 H new ATOM 0 HA2 GLY A 8 -5.926 8.682 -6.872 1.00 63.43 H new ATOM 0 HA3 GLY A 8 -6.536 7.096 -6.445 1.00 63.43 H new ATOM 128 N CYS A 9 -4.200 8.869 -4.973 1.00 51.42 N ATOM 129 CA CYS A 9 -3.513 9.094 -3.707 1.00 34.10 C ATOM 130 C CYS A 9 -4.472 9.656 -2.661 1.00 23.23 C ATOM 131 O CYS A 9 -5.680 9.724 -2.884 1.00 13.20 O ATOM 132 CB CYS A 9 -2.337 10.052 -3.904 1.00 21.03 C ATOM 133 SG CYS A 9 -2.828 11.770 -4.260 1.00 32.35 S ATOM 0 H CYS A 9 -4.034 9.589 -5.676 1.00 51.42 H new ATOM 0 HA CYS A 9 -3.136 8.135 -3.351 1.00 34.10 H new ATOM 0 HB2 CYS A 9 -1.719 10.041 -3.006 1.00 21.03 H new ATOM 0 HB3 CYS A 9 -1.717 9.686 -4.722 1.00 21.03 H new ATOM 138 N SER A 10 -3.923 10.057 -1.519 1.00 1.15 N ATOM 139 CA SER A 10 -4.729 10.610 -0.436 1.00 64.21 C ATOM 140 C SER A 10 -3.874 11.465 0.495 1.00 53.12 C ATOM 141 O SER A 10 -2.723 11.774 0.189 1.00 0.14 O ATOM 142 CB SER A 10 -5.397 9.485 0.356 1.00 22.35 C ATOM 143 OG SER A 10 -6.755 9.787 0.625 1.00 71.03 O ATOM 0 H SER A 10 -2.924 10.010 -1.319 1.00 1.15 H new ATOM 0 HA SER A 10 -5.500 11.242 -0.876 1.00 64.21 H new ATOM 0 HB2 SER A 10 -5.333 8.553 -0.206 1.00 22.35 H new ATOM 0 HB3 SER A 10 -4.863 9.330 1.294 1.00 22.35 H new ATOM 0 HG SER A 10 -7.160 9.052 1.131 1.00 71.03 H new ATOM 149 N ALA A 11 -4.448 11.844 1.632 1.00 2.12 N ATOM 150 CA ALA A 11 -3.740 12.662 2.609 1.00 23.23 C ATOM 151 C ALA A 11 -2.679 11.847 3.341 1.00 24.11 C ATOM 152 O ALA A 11 -1.724 12.400 3.887 1.00 74.53 O ATOM 153 CB ALA A 11 -4.721 13.266 3.602 1.00 14.41 C ATOM 0 H ALA A 11 -5.401 11.598 1.899 1.00 2.12 H new ATOM 0 HA ALA A 11 -3.238 13.468 2.075 1.00 23.23 H new ATOM 0 HB1 ALA A 11 -4.178 13.874 4.326 1.00 14.41 H new ATOM 0 HB2 ALA A 11 -5.440 13.890 3.070 1.00 14.41 H new ATOM 0 HB3 ALA A 11 -5.249 12.468 4.123 1.00 14.41 H new ATOM 159 N GLY A 12 -2.852 10.529 3.349 1.00 34.33 N ATOM 160 CA GLY A 12 -1.902 9.659 4.018 1.00 11.31 C ATOM 161 C GLY A 12 -1.372 8.570 3.107 1.00 31.11 C ATOM 162 O GLY A 12 -0.878 7.546 3.577 1.00 23.22 O ATOM 0 H GLY A 12 -3.633 10.048 2.904 1.00 34.33 H new ATOM 0 HA2 GLY A 12 -1.068 10.255 4.390 1.00 11.31 H new ATOM 0 HA3 GLY A 12 -2.380 9.203 4.885 1.00 11.31 H new ATOM 166 N GLN A 13 -1.477 8.790 1.801 1.00 41.34 N ATOM 167 CA GLN A 13 -1.006 7.817 0.822 1.00 0.30 C ATOM 168 C GLN A 13 0.239 8.327 0.103 1.00 21.35 C ATOM 169 O GLN A 13 0.675 9.458 0.319 1.00 54.41 O ATOM 170 CB GLN A 13 -2.107 7.511 -0.195 1.00 1.41 C ATOM 171 CG GLN A 13 -2.860 6.223 0.093 1.00 60.41 C ATOM 172 CD GLN A 13 -3.758 5.803 -1.054 1.00 15.22 C ATOM 173 OE1 GLN A 13 -4.944 5.532 -0.862 1.00 12.24 O ATOM 174 NE2 GLN A 13 -3.197 5.748 -2.256 1.00 74.51 N ATOM 0 H GLN A 13 -1.884 9.633 1.396 1.00 41.34 H new ATOM 0 HA GLN A 13 -0.747 6.901 1.353 1.00 0.30 H new ATOM 0 HB2 GLN A 13 -2.815 8.340 -0.212 1.00 1.41 H new ATOM 0 HB3 GLN A 13 -1.665 7.449 -1.189 1.00 1.41 H new ATOM 0 HG2 GLN A 13 -2.145 5.427 0.300 1.00 60.41 H new ATOM 0 HG3 GLN A 13 -3.462 6.352 0.992 1.00 60.41 H new ATOM 0 HE21 GLN A 13 -2.210 5.981 -2.370 1.00 74.51 H new ATOM 0 HE22 GLN A 13 -3.753 5.473 -3.066 1.00 74.51 H new ATOM 183 N THR A 14 0.809 7.484 -0.752 1.00 23.20 N ATOM 184 CA THR A 14 2.005 7.848 -1.501 1.00 62.33 C ATOM 185 C THR A 14 1.909 7.383 -2.950 1.00 20.01 C ATOM 186 O THR A 14 1.034 6.591 -3.302 1.00 1.21 O ATOM 187 CB THR A 14 3.272 7.246 -0.864 1.00 41.31 C ATOM 188 OG1 THR A 14 3.088 7.100 0.548 1.00 31.13 O ATOM 189 CG2 THR A 14 4.483 8.126 -1.134 1.00 64.12 C ATOM 0 H THR A 14 0.461 6.544 -0.943 1.00 23.20 H new ATOM 0 HA THR A 14 2.075 8.935 -1.475 1.00 62.33 H new ATOM 0 HB THR A 14 3.447 6.267 -1.310 1.00 41.31 H new ATOM 0 HG1 THR A 14 3.897 6.715 0.945 1.00 31.13 H new ATOM 0 HG21 THR A 14 5.366 7.681 -0.675 1.00 64.12 H new ATOM 0 HG22 THR A 14 4.638 8.212 -2.210 1.00 64.12 H new ATOM 0 HG23 THR A 14 4.314 9.117 -0.711 1.00 64.12 H new ATOM 197 N CYS A 15 2.814 7.879 -3.787 1.00 11.31 N ATOM 198 CA CYS A 15 2.832 7.515 -5.198 1.00 72.14 C ATOM 199 C CYS A 15 4.190 6.944 -5.596 1.00 2.43 C ATOM 200 O CYS A 15 5.232 7.420 -5.144 1.00 2.31 O ATOM 201 CB CYS A 15 2.504 8.732 -6.065 1.00 45.51 C ATOM 202 SG CYS A 15 0.849 9.433 -5.768 1.00 62.14 S ATOM 0 H CYS A 15 3.545 8.535 -3.512 1.00 11.31 H new ATOM 0 HA CYS A 15 2.074 6.748 -5.359 1.00 72.14 H new ATOM 0 HB2 CYS A 15 3.252 9.505 -5.885 1.00 45.51 H new ATOM 0 HB3 CYS A 15 2.584 8.449 -7.115 1.00 45.51 H new ATOM 207 N CYS A 16 4.171 5.922 -6.444 1.00 70.20 N ATOM 208 CA CYS A 16 5.400 5.285 -6.903 1.00 55.21 C ATOM 209 C CYS A 16 6.360 6.316 -7.489 1.00 61.03 C ATOM 210 O CYS A 16 6.022 7.493 -7.621 1.00 31.54 O ATOM 211 CB CYS A 16 5.084 4.214 -7.949 1.00 34.13 C ATOM 212 SG CYS A 16 4.108 2.815 -7.308 1.00 53.15 S ATOM 0 H CYS A 16 3.317 5.516 -6.828 1.00 70.20 H new ATOM 0 HA CYS A 16 5.879 4.815 -6.044 1.00 55.21 H new ATOM 0 HB2 CYS A 16 4.540 4.675 -8.773 1.00 34.13 H new ATOM 0 HB3 CYS A 16 6.020 3.833 -8.358 1.00 34.13 H new ATOM 217 N LYS A 17 7.560 5.866 -7.841 1.00 32.24 N ATOM 218 CA LYS A 17 8.570 6.747 -8.414 1.00 62.54 C ATOM 219 C LYS A 17 8.081 7.355 -9.725 1.00 30.31 C ATOM 220 O LYS A 17 7.202 6.802 -10.387 1.00 42.25 O ATOM 221 CB LYS A 17 9.872 5.977 -8.651 1.00 52.34 C ATOM 222 CG LYS A 17 11.093 6.872 -8.776 1.00 71.23 C ATOM 223 CD LYS A 17 12.170 6.489 -7.775 1.00 73.41 C ATOM 224 CE LYS A 17 13.128 5.459 -8.354 1.00 30.00 C ATOM 225 NZ LYS A 17 13.497 4.420 -7.353 1.00 4.53 N ATOM 0 H LYS A 17 7.856 4.895 -7.739 1.00 32.24 H new ATOM 0 HA LYS A 17 8.756 7.555 -7.706 1.00 62.54 H new ATOM 0 HB2 LYS A 17 10.026 5.279 -7.828 1.00 52.34 H new ATOM 0 HB3 LYS A 17 9.773 5.383 -9.559 1.00 52.34 H new ATOM 0 HG2 LYS A 17 11.494 6.803 -9.787 1.00 71.23 H new ATOM 0 HG3 LYS A 17 10.802 7.911 -8.619 1.00 71.23 H new ATOM 0 HD2 LYS A 17 12.726 7.379 -7.479 1.00 73.41 H new ATOM 0 HD3 LYS A 17 11.705 6.089 -6.874 1.00 73.41 H new ATOM 0 HE2 LYS A 17 12.669 4.982 -9.220 1.00 30.00 H new ATOM 0 HE3 LYS A 17 14.030 5.960 -8.707 1.00 30.00 H new ATOM 0 HZ1 LYS A 17 14.151 3.737 -7.786 1.00 4.53 H new ATOM 0 HZ2 LYS A 17 13.958 4.872 -6.538 1.00 4.53 H new ATOM 0 HZ3 LYS A 17 12.640 3.925 -7.035 1.00 4.53 H new ATOM 239 N HIS A 18 8.656 8.495 -10.094 1.00 64.33 N ATOM 240 CA HIS A 18 8.280 9.177 -11.328 1.00 32.45 C ATOM 241 C HIS A 18 6.815 9.602 -11.288 1.00 2.24 C ATOM 242 O HIS A 18 6.197 9.837 -12.327 1.00 65.32 O ATOM 243 CB HIS A 18 8.527 8.269 -12.533 1.00 34.21 C ATOM 244 CG HIS A 18 9.826 8.537 -13.228 1.00 73.34 C ATOM 245 ND1 HIS A 18 9.913 8.827 -14.574 1.00 3.14 N ATOM 246 CD2 HIS A 18 11.094 8.559 -12.757 1.00 23.31 C ATOM 247 CE1 HIS A 18 11.180 9.014 -14.900 1.00 13.43 C ATOM 248 NE2 HIS A 18 11.917 8.858 -13.815 1.00 71.41 N ATOM 0 H HIS A 18 9.384 8.966 -9.557 1.00 64.33 H new ATOM 0 HA HIS A 18 8.897 10.070 -11.424 1.00 32.45 H new ATOM 0 HB2 HIS A 18 8.508 7.230 -12.205 1.00 34.21 H new ATOM 0 HB3 HIS A 18 7.711 8.394 -13.245 1.00 34.21 H new ATOM 0 HD2 HIS A 18 11.402 8.376 -11.738 1.00 23.31 H new ATOM 0 HE1 HIS A 18 11.550 9.254 -15.886 1.00 13.43 H new ATOM 0 HE2 HIS A 18 12.932 8.945 -13.770 1.00 71.41 H new ATOM 256 N LEU A 19 6.265 9.699 -10.082 1.00 41.24 N ATOM 257 CA LEU A 19 4.872 10.096 -9.907 1.00 23.13 C ATOM 258 C LEU A 19 4.711 10.990 -8.682 1.00 2.14 C ATOM 259 O LEU A 19 5.543 10.973 -7.774 1.00 14.31 O ATOM 260 CB LEU A 19 3.983 8.859 -9.770 1.00 55.12 C ATOM 261 CG LEU A 19 3.994 7.890 -10.953 1.00 23.13 C ATOM 262 CD1 LEU A 19 3.781 6.462 -10.475 1.00 24.03 C ATOM 263 CD2 LEU A 19 2.932 8.278 -11.971 1.00 33.43 C ATOM 0 H LEU A 19 6.762 9.508 -9.212 1.00 41.24 H new ATOM 0 HA LEU A 19 4.566 10.660 -10.788 1.00 23.13 H new ATOM 0 HB2 LEU A 19 4.288 8.314 -8.877 1.00 55.12 H new ATOM 0 HB3 LEU A 19 2.957 9.190 -9.607 1.00 55.12 H new ATOM 0 HG LEU A 19 4.969 7.948 -11.436 1.00 23.13 H new ATOM 0 HD11 LEU A 19 3.792 5.787 -11.330 1.00 24.03 H new ATOM 0 HD12 LEU A 19 4.579 6.187 -9.785 1.00 24.03 H new ATOM 0 HD13 LEU A 19 2.820 6.388 -9.967 1.00 24.03 H new ATOM 0 HD21 LEU A 19 2.955 7.577 -12.806 1.00 33.43 H new ATOM 0 HD22 LEU A 19 1.949 8.250 -11.500 1.00 33.43 H new ATOM 0 HD23 LEU A 19 3.130 9.285 -12.337 1.00 33.43 H new ATOM 275 N VAL A 20 3.634 11.769 -8.662 1.00 4.44 N ATOM 276 CA VAL A 20 3.362 12.668 -7.546 1.00 51.24 C ATOM 277 C VAL A 20 1.877 12.681 -7.201 1.00 20.10 C ATOM 278 O VAL A 20 1.022 12.614 -8.085 1.00 1.53 O ATOM 279 CB VAL A 20 3.817 14.106 -7.860 1.00 60.11 C ATOM 280 CG1 VAL A 20 5.335 14.187 -7.910 1.00 61.40 C ATOM 281 CG2 VAL A 20 3.206 14.584 -9.169 1.00 2.03 C ATOM 0 H VAL A 20 2.936 11.796 -9.405 1.00 4.44 H new ATOM 0 HA VAL A 20 3.928 12.294 -6.693 1.00 51.24 H new ATOM 0 HB VAL A 20 3.468 14.761 -7.062 1.00 60.11 H new ATOM 0 HG11 VAL A 20 5.638 15.210 -8.133 1.00 61.40 H new ATOM 0 HG12 VAL A 20 5.747 13.889 -6.946 1.00 61.40 H new ATOM 0 HG13 VAL A 20 5.710 13.520 -8.687 1.00 61.40 H new ATOM 0 HG21 VAL A 20 3.538 15.602 -9.375 1.00 2.03 H new ATOM 0 HG22 VAL A 20 3.523 13.928 -9.979 1.00 2.03 H new ATOM 0 HG23 VAL A 20 2.119 14.566 -9.091 1.00 2.03 H new ATOM 291 N CYS A 21 1.576 12.767 -5.910 1.00 4.15 N ATOM 292 CA CYS A 21 0.195 12.789 -5.445 1.00 74.23 C ATOM 293 C CYS A 21 -0.492 14.093 -5.841 1.00 61.24 C ATOM 294 O CYS A 21 -0.374 15.104 -5.149 1.00 64.22 O ATOM 295 CB CYS A 21 0.142 12.613 -3.926 1.00 60.24 C ATOM 296 SG CYS A 21 -1.516 12.846 -3.208 1.00 4.12 S ATOM 0 H CYS A 21 2.272 12.823 -5.166 1.00 4.15 H new ATOM 0 HA CYS A 21 -0.334 11.962 -5.918 1.00 74.23 H new ATOM 0 HB2 CYS A 21 0.498 11.614 -3.674 1.00 60.24 H new ATOM 0 HB3 CYS A 21 0.829 13.322 -3.465 1.00 60.24 H new ATOM 301 N SER A 22 -1.210 14.061 -6.960 1.00 2.24 N ATOM 302 CA SER A 22 -1.913 15.241 -7.450 1.00 63.23 C ATOM 303 C SER A 22 -3.163 15.513 -6.619 1.00 42.32 C ATOM 304 O SER A 22 -4.193 14.864 -6.797 1.00 75.12 O ATOM 305 CB SER A 22 -2.294 15.059 -8.921 1.00 22.43 C ATOM 306 OG SER A 22 -2.509 16.310 -9.551 1.00 34.45 O ATOM 0 H SER A 22 -1.320 13.232 -7.543 1.00 2.24 H new ATOM 0 HA SER A 22 -1.244 16.097 -7.358 1.00 63.23 H new ATOM 0 HB2 SER A 22 -1.503 14.518 -9.440 1.00 22.43 H new ATOM 0 HB3 SER A 22 -3.196 14.452 -8.994 1.00 22.43 H new ATOM 0 HG SER A 22 -2.433 16.205 -10.522 1.00 34.45 H new ATOM 312 N ARG A 23 -3.063 16.478 -5.711 1.00 0.22 N ATOM 313 CA ARG A 23 -4.184 16.837 -4.851 1.00 32.34 C ATOM 314 C ARG A 23 -5.285 17.527 -5.651 1.00 62.33 C ATOM 315 O ARG A 23 -6.432 17.604 -5.210 1.00 64.44 O ATOM 316 CB ARG A 23 -3.714 17.751 -3.718 1.00 24.43 C ATOM 317 CG ARG A 23 -2.848 17.046 -2.686 1.00 63.34 C ATOM 318 CD ARG A 23 -2.506 17.965 -1.524 1.00 60.11 C ATOM 319 NE ARG A 23 -3.112 17.515 -0.274 1.00 21.31 N ATOM 320 CZ ARG A 23 -2.625 16.522 0.463 1.00 54.20 C ATOM 321 NH1 ARG A 23 -1.531 15.880 0.077 1.00 14.20 N ATOM 322 NH2 ARG A 23 -3.233 16.171 1.589 1.00 72.42 N ATOM 0 H ARG A 23 -2.217 17.025 -5.552 1.00 0.22 H new ATOM 0 HA ARG A 23 -4.589 15.919 -4.424 1.00 32.34 H new ATOM 0 HB2 ARG A 23 -3.153 18.583 -4.143 1.00 24.43 H new ATOM 0 HB3 ARG A 23 -4.586 18.175 -3.220 1.00 24.43 H new ATOM 0 HG2 ARG A 23 -3.370 16.165 -2.313 1.00 63.34 H new ATOM 0 HG3 ARG A 23 -1.929 16.697 -3.158 1.00 63.34 H new ATOM 0 HD2 ARG A 23 -1.423 18.012 -1.406 1.00 60.11 H new ATOM 0 HD3 ARG A 23 -2.847 18.976 -1.749 1.00 60.11 H new ATOM 0 HE ARG A 23 -3.955 17.988 0.051 1.00 21.31 H new ATOM 0 HH11 ARG A 23 -1.061 16.148 -0.788 1.00 14.20 H new ATOM 0 HH12 ARG A 23 -1.160 15.118 0.645 1.00 14.20 H new ATOM 0 HH21 ARG A 23 -4.074 16.663 1.889 1.00 72.42 H new ATOM 0 HH22 ARG A 23 -2.859 15.409 2.154 1.00 72.42 H new ATOM 336 N ARG A 24 -4.927 18.027 -6.829 1.00 52.24 N ATOM 337 CA ARG A 24 -5.884 18.712 -7.691 1.00 4.25 C ATOM 338 C ARG A 24 -6.627 17.717 -8.577 1.00 44.22 C ATOM 339 O ARG A 24 -7.845 17.799 -8.735 1.00 12.33 O ATOM 340 CB ARG A 24 -5.169 19.750 -8.558 1.00 61.00 C ATOM 341 CG ARG A 24 -4.756 20.999 -7.797 1.00 43.22 C ATOM 342 CD ARG A 24 -5.567 22.210 -8.232 1.00 22.15 C ATOM 343 NE ARG A 24 -4.805 23.092 -9.111 1.00 42.40 N ATOM 344 CZ ARG A 24 -5.255 24.264 -9.546 1.00 72.10 C ATOM 345 NH1 ARG A 24 -6.457 24.692 -9.184 1.00 61.34 N ATOM 346 NH2 ARG A 24 -4.503 25.011 -10.344 1.00 64.51 N ATOM 0 H ARG A 24 -3.982 17.971 -7.209 1.00 52.24 H new ATOM 0 HA ARG A 24 -6.611 19.218 -7.055 1.00 4.25 H new ATOM 0 HB2 ARG A 24 -4.283 19.294 -8.999 1.00 61.00 H new ATOM 0 HB3 ARG A 24 -5.824 20.036 -9.381 1.00 61.00 H new ATOM 0 HG2 ARG A 24 -4.889 20.836 -6.728 1.00 43.22 H new ATOM 0 HG3 ARG A 24 -3.696 21.192 -7.960 1.00 43.22 H new ATOM 0 HD2 ARG A 24 -6.469 21.877 -8.746 1.00 22.15 H new ATOM 0 HD3 ARG A 24 -5.889 22.766 -7.351 1.00 22.15 H new ATOM 0 HE ARG A 24 -3.876 22.792 -9.407 1.00 42.40 H new ATOM 0 HH11 ARG A 24 -7.038 24.121 -8.570 1.00 61.34 H new ATOM 0 HH12 ARG A 24 -6.800 25.592 -9.519 1.00 61.34 H new ATOM 0 HH21 ARG A 24 -3.578 24.686 -10.625 1.00 64.51 H new ATOM 0 HH22 ARG A 24 -4.850 25.910 -10.677 1.00 64.51 H new ATOM 360 N HIS A 25 -5.884 16.778 -9.155 1.00 33.11 N ATOM 361 CA HIS A 25 -6.473 15.767 -10.026 1.00 23.31 C ATOM 362 C HIS A 25 -7.137 14.664 -9.207 1.00 15.31 C ATOM 363 O HIS A 25 -8.101 14.043 -9.651 1.00 75.44 O ATOM 364 CB HIS A 25 -5.404 15.166 -10.939 1.00 61.52 C ATOM 365 CG HIS A 25 -5.134 15.984 -12.164 1.00 61.44 C ATOM 366 ND1 HIS A 25 -5.779 15.776 -13.365 1.00 62.13 N ATOM 367 CD2 HIS A 25 -4.284 17.017 -12.369 1.00 63.34 C ATOM 368 CE1 HIS A 25 -5.336 16.645 -14.257 1.00 22.45 C ATOM 369 NE2 HIS A 25 -4.428 17.409 -13.677 1.00 50.53 N ATOM 0 H HIS A 25 -4.874 16.696 -9.036 1.00 33.11 H new ATOM 0 HA HIS A 25 -7.235 16.249 -10.638 1.00 23.31 H new ATOM 0 HB2 HIS A 25 -4.478 15.054 -10.375 1.00 61.52 H new ATOM 0 HB3 HIS A 25 -5.716 14.166 -11.241 1.00 61.52 H new ATOM 0 HD1 HIS A 25 -6.487 15.063 -13.538 1.00 62.13 H new ATOM 0 HD2 HIS A 25 -3.617 17.452 -11.640 1.00 63.34 H new ATOM 0 HE1 HIS A 25 -5.661 16.718 -15.284 1.00 22.45 H new ATOM 377 N GLY A 26 -6.614 14.427 -8.008 1.00 14.13 N ATOM 378 CA GLY A 26 -7.169 13.399 -7.146 1.00 52.25 C ATOM 379 C GLY A 26 -6.528 12.045 -7.374 1.00 33.55 C ATOM 380 O GLY A 26 -7.066 11.019 -6.957 1.00 74.55 O ATOM 0 H GLY A 26 -5.816 14.928 -7.618 1.00 14.13 H new ATOM 0 HA2 GLY A 26 -7.035 13.691 -6.104 1.00 52.25 H new ATOM 0 HA3 GLY A 26 -8.242 13.324 -7.320 1.00 52.25 H new ATOM 384 N TRP A 27 -5.377 12.040 -8.036 1.00 54.21 N ATOM 385 CA TRP A 27 -4.663 10.800 -8.319 1.00 54.33 C ATOM 386 C TRP A 27 -3.197 11.076 -8.632 1.00 23.14 C ATOM 387 O TRP A 27 -2.816 12.211 -8.921 1.00 61.43 O ATOM 388 CB TRP A 27 -5.318 10.067 -9.491 1.00 50.01 C ATOM 389 CG TRP A 27 -5.338 10.869 -10.757 1.00 62.22 C ATOM 390 CD1 TRP A 27 -4.257 11.337 -11.448 1.00 65.40 C ATOM 391 CD2 TRP A 27 -6.496 11.298 -11.482 1.00 4.23 C ATOM 392 NE1 TRP A 27 -4.673 12.031 -12.558 1.00 45.04 N ATOM 393 CE2 TRP A 27 -6.042 12.021 -12.602 1.00 44.22 C ATOM 394 CE3 TRP A 27 -7.871 11.141 -11.294 1.00 74.33 C ATOM 395 CZ2 TRP A 27 -6.915 12.585 -13.528 1.00 34.01 C ATOM 396 CZ3 TRP A 27 -8.737 11.701 -12.214 1.00 14.12 C ATOM 397 CH2 TRP A 27 -8.257 12.415 -13.320 1.00 12.34 C ATOM 0 H TRP A 27 -4.918 12.880 -8.387 1.00 54.21 H new ATOM 0 HA TRP A 27 -4.713 10.170 -7.431 1.00 54.33 H new ATOM 0 HB2 TRP A 27 -4.785 9.133 -9.669 1.00 50.01 H new ATOM 0 HB3 TRP A 27 -6.340 9.804 -9.220 1.00 50.01 H new ATOM 0 HD1 TRP A 27 -3.226 11.184 -11.164 1.00 65.40 H new ATOM 0 HE1 TRP A 27 -4.061 12.481 -13.239 1.00 45.04 H new ATOM 0 HE3 TRP A 27 -8.251 10.592 -10.445 1.00 74.33 H new ATOM 0 HZ2 TRP A 27 -6.547 13.137 -14.380 1.00 34.01 H new ATOM 0 HZ3 TRP A 27 -9.802 11.586 -12.078 1.00 14.12 H new ATOM 0 HH2 TRP A 27 -8.960 12.839 -14.022 1.00 12.34 H new ATOM 408 N CYS A 28 -2.377 10.032 -8.571 1.00 60.22 N ATOM 409 CA CYS A 28 -0.951 10.161 -8.847 1.00 54.24 C ATOM 410 C CYS A 28 -0.711 10.524 -10.310 1.00 74.11 C ATOM 411 O CYS A 28 -1.197 9.847 -11.217 1.00 24.04 O ATOM 412 CB CYS A 28 -0.224 8.859 -8.508 1.00 35.53 C ATOM 413 SG CYS A 28 -0.465 8.299 -6.791 1.00 31.41 S ATOM 0 H CYS A 28 -2.676 9.086 -8.333 1.00 60.22 H new ATOM 0 HA CYS A 28 -0.557 10.962 -8.222 1.00 54.24 H new ATOM 0 HB2 CYS A 28 -0.567 8.077 -9.186 1.00 35.53 H new ATOM 0 HB3 CYS A 28 0.842 8.993 -8.689 1.00 35.53 H new ATOM 418 N VAL A 29 0.041 11.597 -10.532 1.00 41.11 N ATOM 419 CA VAL A 29 0.347 12.050 -11.884 1.00 22.31 C ATOM 420 C VAL A 29 1.838 11.931 -12.179 1.00 22.22 C ATOM 421 O VAL A 29 2.656 11.830 -11.264 1.00 71.21 O ATOM 422 CB VAL A 29 -0.093 13.510 -12.100 1.00 22.11 C ATOM 423 CG1 VAL A 29 -1.610 13.620 -12.075 1.00 63.10 C ATOM 424 CG2 VAL A 29 0.533 14.415 -11.050 1.00 10.41 C ATOM 0 H VAL A 29 0.450 12.169 -9.793 1.00 41.11 H new ATOM 0 HA VAL A 29 -0.208 11.407 -12.567 1.00 22.31 H new ATOM 0 HB VAL A 29 0.254 13.835 -13.081 1.00 22.11 H new ATOM 0 HG11 VAL A 29 -1.902 14.659 -12.229 1.00 63.10 H new ATOM 0 HG12 VAL A 29 -2.033 13.003 -12.868 1.00 63.10 H new ATOM 0 HG13 VAL A 29 -1.984 13.277 -11.110 1.00 63.10 H new ATOM 0 HG21 VAL A 29 0.212 15.443 -11.217 1.00 10.41 H new ATOM 0 HG22 VAL A 29 0.218 14.093 -10.058 1.00 10.41 H new ATOM 0 HG23 VAL A 29 1.619 14.358 -11.122 1.00 10.41 H new ATOM 434 N TRP A 30 2.185 11.944 -13.461 1.00 34.23 N ATOM 435 CA TRP A 30 3.579 11.838 -13.877 1.00 34.14 C ATOM 436 C TRP A 30 4.409 12.976 -13.294 1.00 13.15 C ATOM 437 O TRP A 30 4.064 14.148 -13.445 1.00 4.43 O ATOM 438 CB TRP A 30 3.679 11.847 -15.403 1.00 30.12 C ATOM 439 CG TRP A 30 3.117 10.613 -16.042 1.00 52.54 C ATOM 440 CD1 TRP A 30 2.182 10.559 -17.036 1.00 51.14 C ATOM 441 CD2 TRP A 30 3.453 9.257 -15.730 1.00 53.22 C ATOM 442 NE1 TRP A 30 1.916 9.251 -17.361 1.00 23.41 N ATOM 443 CE2 TRP A 30 2.684 8.433 -16.575 1.00 34.44 C ATOM 444 CE3 TRP A 30 4.330 8.659 -14.821 1.00 55.03 C ATOM 445 CZ2 TRP A 30 2.766 7.043 -16.534 1.00 51.31 C ATOM 446 CZ3 TRP A 30 4.410 7.280 -14.782 1.00 53.01 C ATOM 447 CH2 TRP A 30 3.632 6.485 -15.634 1.00 65.55 C ATOM 0 H TRP A 30 1.520 12.027 -14.230 1.00 34.23 H new ATOM 0 HA TRP A 30 3.974 10.895 -13.500 1.00 34.14 H new ATOM 0 HB2 TRP A 30 3.152 12.720 -15.789 1.00 30.12 H new ATOM 0 HB3 TRP A 30 4.725 11.953 -15.691 1.00 30.12 H new ATOM 0 HD1 TRP A 30 1.720 11.418 -17.499 1.00 51.14 H new ATOM 0 HE1 TRP A 30 1.254 8.940 -18.072 1.00 23.41 H new ATOM 0 HE3 TRP A 30 4.934 9.264 -14.161 1.00 55.03 H new ATOM 0 HZ2 TRP A 30 2.167 6.428 -17.189 1.00 51.31 H new ATOM 0 HZ3 TRP A 30 5.084 6.807 -14.083 1.00 53.01 H new ATOM 0 HH2 TRP A 30 3.718 5.410 -15.579 1.00 65.55 H new ATOM 458 N ASP A 31 5.503 12.624 -12.627 1.00 73.34 N ATOM 459 CA ASP A 31 6.383 13.617 -12.023 1.00 32.24 C ATOM 460 C ASP A 31 7.361 14.174 -13.052 1.00 3.24 C ATOM 461 O ASP A 31 8.111 13.427 -13.679 1.00 53.00 O ATOM 462 CB ASP A 31 7.150 13.003 -10.851 1.00 4.03 C ATOM 463 CG ASP A 31 7.925 14.039 -10.060 1.00 35.04 C ATOM 464 OD1 ASP A 31 7.552 15.230 -10.117 1.00 64.11 O ATOM 465 OD2 ASP A 31 8.902 13.659 -9.382 1.00 60.31 O ATOM 0 H ASP A 31 5.801 11.658 -12.491 1.00 73.34 H new ATOM 0 HA ASP A 31 5.767 14.437 -11.654 1.00 32.24 H new ATOM 0 HB2 ASP A 31 6.450 12.494 -10.189 1.00 4.03 H new ATOM 0 HB3 ASP A 31 7.839 12.247 -11.228 1.00 4.03 H new ATOM 470 N GLY A 32 7.348 15.493 -13.220 1.00 52.13 N ATOM 471 CA GLY A 32 8.237 16.128 -14.175 1.00 43.11 C ATOM 472 C GLY A 32 7.489 16.770 -15.327 1.00 30.15 C ATOM 473 O GLY A 32 8.019 17.646 -16.010 1.00 52.54 O ATOM 0 H GLY A 32 6.738 16.133 -12.712 1.00 52.13 H new ATOM 0 HA2 GLY A 32 8.831 16.886 -13.665 1.00 43.11 H new ATOM 0 HA3 GLY A 32 8.934 15.387 -14.567 1.00 43.11 H new ATOM 477 N THR A 33 6.253 16.332 -15.544 1.00 54.23 N ATOM 478 CA THR A 33 5.431 16.867 -16.623 1.00 2.44 C ATOM 479 C THR A 33 4.143 17.477 -16.082 1.00 32.22 C ATOM 480 O THR A 33 3.624 18.447 -16.634 1.00 54.00 O ATOM 481 CB THR A 33 5.078 15.778 -17.653 1.00 15.40 C ATOM 482 OG1 THR A 33 4.082 16.266 -18.560 1.00 3.45 O ATOM 483 CG2 THR A 33 4.568 14.523 -16.961 1.00 3.24 C ATOM 0 H THR A 33 5.799 15.608 -14.987 1.00 54.23 H new ATOM 0 HA THR A 33 6.019 17.643 -17.114 1.00 2.44 H new ATOM 0 HB THR A 33 5.982 15.527 -18.207 1.00 15.40 H new ATOM 0 HG1 THR A 33 3.864 15.568 -19.213 1.00 3.45 H new ATOM 0 HG21 THR A 33 4.325 13.768 -17.709 1.00 3.24 H new ATOM 0 HG22 THR A 33 5.338 14.137 -16.293 1.00 3.24 H new ATOM 0 HG23 THR A 33 3.675 14.763 -16.384 1.00 3.24 H new ATOM 491 N PHE A 34 3.631 16.902 -14.998 1.00 44.41 N ATOM 492 CA PHE A 34 2.403 17.389 -14.382 1.00 54.53 C ATOM 493 C PHE A 34 2.483 18.891 -14.120 1.00 64.45 C ATOM 494 O PHE A 34 3.551 19.494 -14.228 1.00 20.32 O ATOM 495 CB PHE A 34 2.134 16.646 -13.073 1.00 33.45 C ATOM 496 CG PHE A 34 3.024 17.079 -11.943 1.00 64.14 C ATOM 497 CD1 PHE A 34 4.377 16.780 -11.957 1.00 22.44 C ATOM 498 CD2 PHE A 34 2.509 17.786 -10.869 1.00 70.10 C ATOM 499 CE1 PHE A 34 5.199 17.176 -10.918 1.00 53.55 C ATOM 500 CE2 PHE A 34 3.326 18.186 -9.828 1.00 72.21 C ATOM 501 CZ PHE A 34 4.673 17.882 -9.854 1.00 34.55 C ATOM 0 H PHE A 34 4.048 16.098 -14.529 1.00 44.41 H new ATOM 0 HA PHE A 34 1.581 17.202 -15.073 1.00 54.53 H new ATOM 0 HB2 PHE A 34 1.094 16.799 -12.785 1.00 33.45 H new ATOM 0 HB3 PHE A 34 2.265 15.577 -13.238 1.00 33.45 H new ATOM 0 HD1 PHE A 34 4.794 16.232 -12.789 1.00 22.44 H new ATOM 0 HD2 PHE A 34 1.457 18.028 -10.845 1.00 70.10 H new ATOM 0 HE1 PHE A 34 6.251 16.933 -10.939 1.00 53.55 H new ATOM 0 HE2 PHE A 34 2.912 18.735 -8.996 1.00 72.21 H new ATOM 0 HZ PHE A 34 5.314 18.196 -9.043 1.00 34.55 H new ATOM 511 N SER A 35 1.346 19.487 -13.777 1.00 44.40 N ATOM 512 CA SER A 35 1.286 20.919 -13.504 1.00 24.50 C ATOM 513 C SER A 35 0.746 21.182 -12.102 1.00 33.11 C ATOM 514 O SER A 35 -0.348 20.739 -11.755 1.00 10.24 O ATOM 515 CB SER A 35 0.409 21.621 -14.542 1.00 33.23 C ATOM 516 OG SER A 35 -0.254 20.681 -15.369 1.00 35.40 O ATOM 0 H SER A 35 0.454 19.001 -13.681 1.00 44.40 H new ATOM 0 HA SER A 35 2.298 21.319 -13.565 1.00 24.50 H new ATOM 0 HB2 SER A 35 -0.326 22.248 -14.037 1.00 33.23 H new ATOM 0 HB3 SER A 35 1.023 22.280 -15.155 1.00 33.23 H new ATOM 0 HG SER A 35 -0.809 21.155 -16.023 1.00 35.40 H new TER 522 SER A 35