USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 121 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0586 USER MOD Single : A 6 THR OG1 : rot -23:sc= -0.219 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.398 K(o=-0.4,f=-2.3) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N TRP A 2 1.896 -1.929 -0.878 1.00 12.42 N ATOM 19 CA TRP A 2 2.124 -3.301 -1.317 1.00 53.54 C ATOM 20 C TRP A 2 0.820 -3.953 -1.764 1.00 11.15 C ATOM 21 O TRP A 2 0.809 -4.788 -2.668 1.00 24.20 O ATOM 22 CB TRP A 2 2.759 -4.119 -0.193 1.00 23.34 C ATOM 23 CG TRP A 2 3.395 -5.390 -0.669 1.00 75.41 C ATOM 24 CD1 TRP A 2 4.514 -5.507 -1.443 1.00 32.42 C ATOM 25 CD2 TRP A 2 2.946 -6.724 -0.404 1.00 62.13 C ATOM 26 NE1 TRP A 2 4.788 -6.834 -1.675 1.00 42.41 N ATOM 27 CE2 TRP A 2 3.842 -7.600 -1.048 1.00 71.21 C ATOM 28 CE3 TRP A 2 1.877 -7.264 0.315 1.00 12.44 C ATOM 29 CZ2 TRP A 2 3.698 -8.984 -0.993 1.00 50.03 C ATOM 30 CZ3 TRP A 2 1.735 -8.637 0.369 1.00 61.24 C ATOM 31 CH2 TRP A 2 2.642 -9.485 -0.282 1.00 12.23 C ATOM 0 HA TRP A 2 2.806 -3.276 -2.167 1.00 53.54 H new ATOM 0 HB2 TRP A 2 3.511 -3.511 0.309 1.00 23.34 H new ATOM 0 HB3 TRP A 2 1.996 -4.358 0.548 1.00 23.34 H new ATOM 0 HD1 TRP A 2 5.098 -4.679 -1.818 1.00 32.42 H new ATOM 0 HE1 TRP A 2 5.570 -7.190 -2.225 1.00 42.41 H new ATOM 0 HE3 TRP A 2 1.173 -6.619 0.820 1.00 12.44 H new ATOM 0 HZ2 TRP A 2 4.395 -9.639 -1.494 1.00 50.03 H new ATOM 0 HZ3 TRP A 2 0.912 -9.064 0.922 1.00 61.24 H new ATOM 0 HH2 TRP A 2 2.504 -10.554 -0.221 1.00 12.23 H new ATOM 42 N LYS A 3 -0.279 -3.567 -1.124 1.00 41.20 N ATOM 43 CA LYS A 3 -1.590 -4.113 -1.456 1.00 4.12 C ATOM 44 C LYS A 3 -2.185 -3.402 -2.667 1.00 3.42 C ATOM 45 O LYS A 3 -3.190 -3.841 -3.226 1.00 51.33 O ATOM 46 CB LYS A 3 -2.536 -3.985 -0.260 1.00 1.31 C ATOM 47 CG LYS A 3 -2.727 -2.554 0.214 1.00 22.31 C ATOM 48 CD LYS A 3 -4.124 -2.332 0.768 1.00 73.22 C ATOM 49 CE LYS A 3 -4.536 -0.871 0.672 1.00 72.23 C ATOM 50 NZ LYS A 3 -4.003 -0.069 1.807 1.00 43.30 N ATOM 0 H LYS A 3 -0.288 -2.878 -0.372 1.00 41.20 H new ATOM 0 HA LYS A 3 -1.465 -5.168 -1.702 1.00 4.12 H new ATOM 0 HB2 LYS A 3 -3.506 -4.403 -0.529 1.00 1.31 H new ATOM 0 HB3 LYS A 3 -2.149 -4.583 0.565 1.00 1.31 H new ATOM 0 HG2 LYS A 3 -1.989 -2.323 0.982 1.00 22.31 H new ATOM 0 HG3 LYS A 3 -2.550 -1.869 -0.615 1.00 22.31 H new ATOM 0 HD2 LYS A 3 -4.836 -2.949 0.220 1.00 73.22 H new ATOM 0 HD3 LYS A 3 -4.159 -2.653 1.809 1.00 73.22 H new ATOM 0 HE2 LYS A 3 -4.176 -0.453 -0.268 1.00 72.23 H new ATOM 0 HE3 LYS A 3 -5.624 -0.801 0.657 1.00 72.23 H new ATOM 0 HZ1 LYS A 3 -4.306 0.921 1.705 1.00 43.30 H new ATOM 0 HZ2 LYS A 3 -4.366 -0.452 2.703 1.00 43.30 H new ATOM 0 HZ3 LYS A 3 -2.964 -0.115 1.807 1.00 43.30 H new ATOM 64 N THR A 4 -1.557 -2.301 -3.069 1.00 2.23 N ATOM 65 CA THR A 4 -2.024 -1.529 -4.213 1.00 61.24 C ATOM 66 C THR A 4 -2.257 -2.427 -5.423 1.00 44.34 C ATOM 67 O THR A 4 -3.361 -2.510 -5.962 1.00 3.31 O ATOM 68 CB THR A 4 -1.020 -0.424 -4.594 1.00 32.34 C ATOM 69 OG1 THR A 4 0.104 -0.458 -3.708 1.00 23.14 O ATOM 70 CG2 THR A 4 -1.677 0.947 -4.536 1.00 21.44 C ATOM 0 H THR A 4 -0.723 -1.924 -2.618 1.00 2.23 H new ATOM 0 HA THR A 4 -2.966 -1.067 -3.919 1.00 61.24 H new ATOM 0 HB THR A 4 -0.683 -0.605 -5.615 1.00 32.34 H new ATOM 0 HG1 THR A 4 0.739 0.246 -3.957 1.00 23.14 H new ATOM 0 HG21 THR A 4 -0.949 1.711 -4.809 1.00 21.44 H new ATOM 0 HG22 THR A 4 -2.515 0.979 -5.233 1.00 21.44 H new ATOM 0 HG23 THR A 4 -2.038 1.135 -3.525 1.00 21.44 H new ATOM 78 N PRO A 5 -1.193 -3.117 -5.863 1.00 15.53 N ATOM 79 CA PRO A 5 -1.258 -4.022 -7.014 1.00 1.12 C ATOM 80 C PRO A 5 -2.073 -5.276 -6.720 1.00 34.32 C ATOM 81 O PRO A 5 -2.614 -5.906 -7.630 1.00 23.33 O ATOM 82 CB PRO A 5 0.208 -4.384 -7.263 1.00 45.40 C ATOM 83 CG PRO A 5 0.873 -4.202 -5.942 1.00 42.33 C ATOM 84 CD PRO A 5 0.153 -3.066 -5.269 1.00 62.12 C ATOM 0 HA PRO A 5 -1.749 -3.558 -7.870 1.00 1.12 H new ATOM 0 HB2 PRO A 5 0.308 -5.410 -7.618 1.00 45.40 H new ATOM 0 HB3 PRO A 5 0.652 -3.739 -8.022 1.00 45.40 H new ATOM 0 HG2 PRO A 5 0.811 -5.112 -5.345 1.00 42.33 H new ATOM 0 HG3 PRO A 5 1.932 -3.974 -6.066 1.00 42.33 H new ATOM 0 HD2 PRO A 5 0.120 -3.195 -4.187 1.00 62.12 H new ATOM 0 HD3 PRO A 5 0.641 -2.111 -5.461 1.00 62.12 H new ATOM 92 N THR A 6 -2.160 -5.635 -5.442 1.00 45.15 N ATOM 93 CA THR A 6 -2.909 -6.815 -5.029 1.00 3.54 C ATOM 94 C THR A 6 -4.411 -6.567 -5.106 1.00 2.12 C ATOM 95 O THR A 6 -5.187 -7.479 -5.395 1.00 42.21 O ATOM 96 CB THR A 6 -2.543 -7.238 -3.593 1.00 44.45 C ATOM 97 OG1 THR A 6 -3.154 -6.351 -2.650 1.00 51.52 O ATOM 98 CG2 THR A 6 -1.034 -7.234 -3.396 1.00 72.24 C ATOM 0 H THR A 6 -1.721 -5.125 -4.676 1.00 45.15 H new ATOM 0 HA THR A 6 -2.640 -7.617 -5.716 1.00 3.54 H new ATOM 0 HB THR A 6 -2.913 -8.251 -3.431 1.00 44.45 H new ATOM 0 HG1 THR A 6 -3.348 -5.494 -3.085 1.00 51.52 H new ATOM 0 HG21 THR A 6 -0.800 -7.536 -2.375 1.00 72.24 H new ATOM 0 HG22 THR A 6 -0.574 -7.932 -4.095 1.00 72.24 H new ATOM 0 HG23 THR A 6 -0.646 -6.231 -3.576 1.00 72.24 H new ATOM 106 N LEU A 7 -4.816 -5.329 -4.846 1.00 44.41 N ATOM 107 CA LEU A 7 -6.227 -4.960 -4.887 1.00 24.40 C ATOM 108 C LEU A 7 -6.623 -4.478 -6.279 1.00 35.54 C ATOM 109 O LEU A 7 -7.808 -4.357 -6.591 1.00 51.41 O ATOM 110 CB LEU A 7 -6.520 -3.870 -3.854 1.00 64.45 C ATOM 111 CG LEU A 7 -7.063 -4.350 -2.508 1.00 40.00 C ATOM 112 CD1 LEU A 7 -7.055 -3.216 -1.495 1.00 14.21 C ATOM 113 CD2 LEU A 7 -8.467 -4.914 -2.670 1.00 11.22 C ATOM 0 H LEU A 7 -4.187 -4.563 -4.604 1.00 44.41 H new ATOM 0 HA LEU A 7 -6.816 -5.845 -4.648 1.00 24.40 H new ATOM 0 HB2 LEU A 7 -5.601 -3.311 -3.674 1.00 64.45 H new ATOM 0 HB3 LEU A 7 -7.238 -3.172 -4.285 1.00 64.45 H new ATOM 0 HG LEU A 7 -6.415 -5.144 -2.138 1.00 40.00 H new ATOM 0 HD11 LEU A 7 -7.445 -3.576 -0.543 1.00 14.21 H new ATOM 0 HD12 LEU A 7 -6.035 -2.858 -1.357 1.00 14.21 H new ATOM 0 HD13 LEU A 7 -7.680 -2.400 -1.858 1.00 14.21 H new ATOM 0 HD21 LEU A 7 -8.838 -5.251 -1.702 1.00 11.22 H new ATOM 0 HD22 LEU A 7 -9.127 -4.140 -3.062 1.00 11.22 H new ATOM 0 HD23 LEU A 7 -8.443 -5.756 -3.362 1.00 11.22 H new ATOM 125 N LYS A 8 -5.625 -4.207 -7.112 1.00 60.43 N ATOM 126 CA LYS A 8 -5.868 -3.742 -8.473 1.00 32.24 C ATOM 127 C LYS A 8 -5.987 -4.918 -9.437 1.00 20.23 C ATOM 128 O LYS A 8 -7.041 -5.141 -10.032 1.00 74.21 O ATOM 129 CB LYS A 8 -4.741 -2.811 -8.924 1.00 52.41 C ATOM 130 CG LYS A 8 -4.956 -2.222 -10.308 1.00 31.12 C ATOM 131 CD LYS A 8 -4.411 -0.807 -10.403 1.00 0.13 C ATOM 132 CE LYS A 8 -5.339 0.194 -9.732 1.00 12.10 C ATOM 133 NZ LYS A 8 -5.957 1.124 -10.717 1.00 41.32 N ATOM 0 H LYS A 8 -4.639 -4.301 -6.869 1.00 60.43 H new ATOM 0 HA LYS A 8 -6.810 -3.193 -8.480 1.00 32.24 H new ATOM 0 HB2 LYS A 8 -4.642 -1.999 -8.204 1.00 52.41 H new ATOM 0 HB3 LYS A 8 -3.800 -3.362 -8.915 1.00 52.41 H new ATOM 0 HG2 LYS A 8 -4.468 -2.851 -11.052 1.00 31.12 H new ATOM 0 HG3 LYS A 8 -6.021 -2.219 -10.542 1.00 31.12 H new ATOM 0 HD2 LYS A 8 -3.427 -0.763 -9.936 1.00 0.13 H new ATOM 0 HD3 LYS A 8 -4.279 -0.537 -11.451 1.00 0.13 H new ATOM 0 HE2 LYS A 8 -6.123 -0.341 -9.196 1.00 12.10 H new ATOM 0 HE3 LYS A 8 -4.781 0.767 -8.992 1.00 12.10 H new ATOM 0 HZ1 LYS A 8 -6.582 1.790 -10.220 1.00 41.32 H new ATOM 0 HZ2 LYS A 8 -5.210 1.653 -11.211 1.00 41.32 H new ATOM 0 HZ3 LYS A 8 -6.511 0.579 -11.409 1.00 41.32 H new ATOM 147 N TYR A 9 -4.900 -5.668 -9.585 1.00 14.22 N ATOM 148 CA TYR A 9 -4.883 -6.821 -10.477 1.00 41.44 C ATOM 149 C TYR A 9 -5.446 -8.057 -9.782 1.00 45.51 C ATOM 150 O TYR A 9 -6.240 -8.800 -10.358 1.00 54.42 O ATOM 151 CB TYR A 9 -3.458 -7.097 -10.959 1.00 61.24 C ATOM 152 CG TYR A 9 -3.284 -6.943 -12.453 1.00 65.55 C ATOM 153 CD1 TYR A 9 -3.780 -7.898 -13.333 1.00 11.32 C ATOM 154 CD2 TYR A 9 -2.623 -5.843 -12.986 1.00 22.02 C ATOM 155 CE1 TYR A 9 -3.622 -7.761 -14.698 1.00 72.53 C ATOM 156 CE2 TYR A 9 -2.462 -5.698 -14.350 1.00 44.22 C ATOM 157 CZ TYR A 9 -2.963 -6.660 -15.202 1.00 44.12 C ATOM 158 OH TYR A 9 -2.805 -6.520 -16.562 1.00 4.20 O ATOM 0 H TYR A 9 -4.020 -5.498 -9.099 1.00 14.22 H new ATOM 0 HA TYR A 9 -5.513 -6.593 -11.337 1.00 41.44 H new ATOM 0 HB2 TYR A 9 -2.773 -6.418 -10.450 1.00 61.24 H new ATOM 0 HB3 TYR A 9 -3.176 -8.110 -10.671 1.00 61.24 H new ATOM 0 HD1 TYR A 9 -4.298 -8.762 -12.943 1.00 11.32 H new ATOM 0 HD2 TYR A 9 -2.228 -5.088 -12.322 1.00 22.02 H new ATOM 0 HE1 TYR A 9 -4.013 -8.513 -15.368 1.00 72.53 H new ATOM 0 HE2 TYR A 9 -1.947 -4.836 -14.747 1.00 44.22 H new ATOM 0 HH TYR A 9 -2.320 -5.690 -16.751 1.00 4.20 H new ATOM 168 N PHE A 10 -5.027 -8.270 -8.539 1.00 13.32 N ATOM 169 CA PHE A 10 -5.488 -9.415 -7.763 1.00 71.31 C ATOM 170 C PHE A 10 -6.790 -9.092 -7.036 1.00 53.34 C ATOM 171 O PHE A 10 -7.380 -9.952 -6.384 1.00 12.10 O ATOM 172 CB PHE A 10 -4.419 -9.838 -6.753 1.00 41.25 C ATOM 173 CG PHE A 10 -3.661 -11.069 -7.162 1.00 54.33 C ATOM 174 CD1 PHE A 10 -4.151 -12.330 -6.865 1.00 74.34 C ATOM 175 CD2 PHE A 10 -2.460 -10.964 -7.844 1.00 63.21 C ATOM 176 CE1 PHE A 10 -3.456 -13.464 -7.240 1.00 21.32 C ATOM 177 CE2 PHE A 10 -1.760 -12.095 -8.222 1.00 1.25 C ATOM 178 CZ PHE A 10 -2.259 -13.347 -7.920 1.00 13.42 C ATOM 0 H PHE A 10 -4.369 -7.665 -8.048 1.00 13.32 H new ATOM 0 HA PHE A 10 -5.672 -10.238 -8.453 1.00 71.31 H new ATOM 0 HB2 PHE A 10 -3.715 -9.017 -6.615 1.00 41.25 H new ATOM 0 HB3 PHE A 10 -4.893 -10.017 -5.788 1.00 41.25 H new ATOM 0 HD1 PHE A 10 -5.087 -12.428 -6.334 1.00 74.34 H new ATOM 0 HD2 PHE A 10 -2.066 -9.987 -8.083 1.00 63.21 H new ATOM 0 HE1 PHE A 10 -3.848 -14.442 -7.002 1.00 21.32 H new ATOM 0 HE2 PHE A 10 -0.824 -12.000 -8.753 1.00 1.25 H new ATOM 0 HZ PHE A 10 -1.715 -14.232 -8.215 1.00 13.42 H new ATOM 188 N GLY A 11 -7.233 -7.843 -7.154 1.00 65.32 N ATOM 189 CA GLY A 11 -8.461 -7.427 -6.503 1.00 41.13 C ATOM 190 C GLY A 11 -9.617 -8.364 -6.793 1.00 41.41 C ATOM 191 O GLY A 11 -10.254 -8.878 -5.875 1.00 4.24 O ATOM 0 H GLY A 11 -6.763 -7.113 -7.689 1.00 65.32 H new ATOM 0 HA2 GLY A 11 -8.299 -7.377 -5.426 1.00 41.13 H new ATOM 0 HA3 GLY A 11 -8.721 -6.421 -6.833 1.00 41.13 H new ATOM 195 N GLY A 12 -9.890 -8.585 -8.075 1.00 54.14 N ATOM 196 CA GLY A 12 -10.979 -9.464 -8.461 1.00 23.23 C ATOM 197 C GLY A 12 -10.765 -10.890 -7.993 1.00 72.22 C ATOM 198 O GLY A 12 -11.721 -11.650 -7.837 1.00 54.12 O ATOM 0 H GLY A 12 -9.377 -8.171 -8.853 1.00 54.14 H new ATOM 0 HA2 GLY A 12 -11.913 -9.085 -8.046 1.00 23.23 H new ATOM 0 HA3 GLY A 12 -11.084 -9.453 -9.546 1.00 23.23 H new ATOM 202 N PHE A 13 -9.507 -11.256 -7.770 1.00 72.14 N ATOM 203 CA PHE A 13 -9.171 -12.602 -7.320 1.00 43.25 C ATOM 204 C PHE A 13 -9.359 -12.734 -5.812 1.00 74.11 C ATOM 205 O PHE A 13 -9.716 -13.800 -5.312 1.00 14.32 O ATOM 206 CB PHE A 13 -7.727 -12.942 -7.697 1.00 73.31 C ATOM 207 CG PHE A 13 -7.370 -14.382 -7.463 1.00 74.40 C ATOM 208 CD1 PHE A 13 -7.279 -14.887 -6.176 1.00 11.33 C ATOM 209 CD2 PHE A 13 -7.127 -15.232 -8.530 1.00 41.21 C ATOM 210 CE1 PHE A 13 -6.950 -16.211 -5.958 1.00 31.23 C ATOM 211 CE2 PHE A 13 -6.798 -16.558 -8.318 1.00 40.53 C ATOM 212 CZ PHE A 13 -6.711 -17.048 -7.030 1.00 45.02 C ATOM 0 H PHE A 13 -8.704 -10.640 -7.893 1.00 72.14 H new ATOM 0 HA PHE A 13 -9.844 -13.303 -7.815 1.00 43.25 H new ATOM 0 HB2 PHE A 13 -7.568 -12.703 -8.749 1.00 73.31 H new ATOM 0 HB3 PHE A 13 -7.051 -12.310 -7.121 1.00 73.31 H new ATOM 0 HD1 PHE A 13 -7.467 -14.238 -5.333 1.00 11.33 H new ATOM 0 HD2 PHE A 13 -7.195 -14.854 -9.539 1.00 41.21 H new ATOM 0 HE1 PHE A 13 -6.880 -16.591 -4.950 1.00 31.23 H new ATOM 0 HE2 PHE A 13 -6.609 -17.210 -9.158 1.00 40.53 H new ATOM 0 HZ PHE A 13 -6.457 -18.084 -6.861 1.00 45.02 H new ATOM 222 N ASN A 14 -9.116 -11.643 -5.093 1.00 50.14 N ATOM 223 CA ASN A 14 -9.258 -11.636 -3.642 1.00 23.41 C ATOM 224 C ASN A 14 -10.721 -11.788 -3.237 1.00 61.15 C ATOM 225 O ASN A 14 -11.036 -11.960 -2.060 1.00 11.12 O ATOM 226 CB ASN A 14 -8.687 -10.342 -3.059 1.00 14.12 C ATOM 227 CG ASN A 14 -7.188 -10.229 -3.258 1.00 73.22 C ATOM 228 OD1 ASN A 14 -6.709 -9.332 -3.951 1.00 42.23 O ATOM 229 ND2 ASN A 14 -6.440 -11.142 -2.650 1.00 34.33 N ATOM 0 H ASN A 14 -8.820 -10.752 -5.492 1.00 50.14 H new ATOM 0 HA ASN A 14 -8.700 -12.483 -3.244 1.00 23.41 H new ATOM 0 HB2 ASN A 14 -9.178 -9.489 -3.527 1.00 14.12 H new ATOM 0 HB3 ASN A 14 -8.914 -10.296 -1.994 1.00 14.12 H new ATOM 0 HD21 ASN A 14 -5.425 -11.117 -2.748 1.00 34.33 H new ATOM 0 HD22 ASN A 14 -6.880 -11.868 -2.085 1.00 34.33 H new ATOM 236 N PHE A 15 -11.611 -11.724 -4.222 1.00 60.12 N ATOM 237 CA PHE A 15 -13.041 -11.854 -3.970 1.00 13.04 C ATOM 238 C PHE A 15 -13.319 -12.985 -2.983 1.00 41.25 C ATOM 239 O PHE A 15 -14.262 -12.918 -2.195 1.00 72.14 O ATOM 240 CB PHE A 15 -13.791 -12.108 -5.279 1.00 20.41 C ATOM 241 CG PHE A 15 -14.728 -10.998 -5.659 1.00 2.41 C ATOM 242 CD1 PHE A 15 -14.452 -9.688 -5.300 1.00 13.02 C ATOM 243 CD2 PHE A 15 -15.883 -11.263 -6.376 1.00 14.23 C ATOM 244 CE1 PHE A 15 -15.313 -8.664 -5.647 1.00 72.25 C ATOM 245 CE2 PHE A 15 -16.748 -10.243 -6.727 1.00 1.13 C ATOM 246 CZ PHE A 15 -16.462 -8.942 -6.363 1.00 3.31 C ATOM 0 H PHE A 15 -11.367 -11.583 -5.202 1.00 60.12 H new ATOM 0 HA PHE A 15 -13.394 -10.920 -3.533 1.00 13.04 H new ATOM 0 HB2 PHE A 15 -13.067 -12.252 -6.081 1.00 20.41 H new ATOM 0 HB3 PHE A 15 -14.357 -13.035 -5.190 1.00 20.41 H new ATOM 0 HD1 PHE A 15 -13.554 -9.465 -4.743 1.00 13.02 H new ATOM 0 HD2 PHE A 15 -16.111 -12.279 -6.664 1.00 14.23 H new ATOM 0 HE1 PHE A 15 -15.088 -7.648 -5.359 1.00 72.25 H new ATOM 0 HE2 PHE A 15 -17.646 -10.463 -7.285 1.00 1.13 H new ATOM 0 HZ PHE A 15 -17.135 -8.143 -6.637 1.00 3.31 H new ATOM 256 N SER A 16 -12.490 -14.023 -3.034 1.00 75.04 N ATOM 257 CA SER A 16 -12.648 -15.171 -2.149 1.00 74.13 C ATOM 258 C SER A 16 -12.221 -14.823 -0.727 1.00 21.14 C ATOM 259 O SER A 16 -12.811 -15.298 0.243 1.00 33.01 O ATOM 260 CB SER A 16 -11.829 -16.356 -2.665 1.00 11.22 C ATOM 261 OG SER A 16 -12.198 -16.692 -3.991 1.00 64.12 O ATOM 0 H SER A 16 -11.703 -14.092 -3.679 1.00 75.04 H new ATOM 0 HA SER A 16 -13.703 -15.446 -2.136 1.00 74.13 H new ATOM 0 HB2 SER A 16 -10.767 -16.111 -2.631 1.00 11.22 H new ATOM 0 HB3 SER A 16 -11.979 -17.217 -2.013 1.00 11.22 H new ATOM 0 HG SER A 16 -11.659 -17.451 -4.298 1.00 64.12 H new