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= 0.0205 USER MOD Single : A 6 THR OG1 : rot -27:sc= 0.014 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= -0.406 K(o=-0.41,f=-2.6) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N TRP A 2 1.514 -1.569 -0.925 1.00 33.21 N ATOM 19 CA TRP A 2 1.745 -2.929 -1.400 1.00 11.31 C ATOM 20 C TRP A 2 0.435 -3.591 -1.814 1.00 45.44 C ATOM 21 O TRP A 2 0.414 -4.450 -2.695 1.00 61.44 O ATOM 22 CB TRP A 2 2.430 -3.761 -0.314 1.00 40.44 C ATOM 23 CG TRP A 2 3.672 -4.451 -0.790 1.00 42.05 C ATOM 24 CD1 TRP A 2 4.841 -3.860 -1.177 1.00 23.21 C ATOM 25 CD2 TRP A 2 3.868 -5.862 -0.932 1.00 75.21 C ATOM 26 NE1 TRP A 2 5.752 -4.819 -1.550 1.00 73.33 N ATOM 27 CE2 TRP A 2 5.179 -6.056 -1.408 1.00 41.54 C ATOM 28 CE3 TRP A 2 3.063 -6.981 -0.701 1.00 62.31 C ATOM 29 CZ2 TRP A 2 5.701 -7.322 -1.658 1.00 51.01 C ATOM 30 CZ3 TRP A 2 3.583 -8.238 -0.950 1.00 15.43 C ATOM 31 CH2 TRP A 2 4.891 -8.400 -1.423 1.00 43.13 C ATOM 0 HA TRP A 2 2.396 -2.877 -2.273 1.00 11.31 H new ATOM 0 HB2 TRP A 2 2.682 -3.113 0.525 1.00 40.44 H new ATOM 0 HB3 TRP A 2 1.728 -4.507 0.059 1.00 40.44 H new ATOM 0 HD1 TRP A 2 5.023 -2.795 -1.188 1.00 23.21 H new ATOM 0 HE1 TRP A 2 6.701 -4.639 -1.879 1.00 73.33 H new ATOM 0 HE3 TRP A 2 2.053 -6.866 -0.335 1.00 62.31 H new ATOM 0 HZ2 TRP A 2 6.709 -7.449 -2.024 1.00 51.01 H new ATOM 0 HZ3 TRP A 2 2.970 -9.110 -0.777 1.00 15.43 H new ATOM 0 HH2 TRP A 2 5.268 -9.395 -1.606 1.00 43.13 H new ATOM 42 N LYS A 3 -0.656 -3.185 -1.174 1.00 70.13 N ATOM 43 CA LYS A 3 -1.971 -3.738 -1.477 1.00 41.53 C ATOM 44 C LYS A 3 -2.578 -3.058 -2.701 1.00 24.40 C ATOM 45 O LYS A 3 -3.585 -3.515 -3.243 1.00 22.44 O ATOM 46 CB LYS A 3 -2.904 -3.575 -0.275 1.00 73.15 C ATOM 47 CG LYS A 3 -3.122 -2.129 0.134 1.00 13.13 C ATOM 48 CD LYS A 3 -2.509 -1.836 1.493 1.00 14.14 C ATOM 49 CE LYS A 3 -3.391 -2.344 2.624 1.00 53.12 C ATOM 50 NZ LYS A 3 -2.751 -2.154 3.955 1.00 73.11 N ATOM 0 H LYS A 3 -0.656 -2.475 -0.442 1.00 70.13 H new ATOM 0 HA LYS A 3 -1.851 -4.799 -1.695 1.00 41.53 H new ATOM 0 HB2 LYS A 3 -3.868 -4.027 -0.510 1.00 73.15 H new ATOM 0 HB3 LYS A 3 -2.492 -4.125 0.571 1.00 73.15 H new ATOM 0 HG2 LYS A 3 -2.684 -1.468 -0.614 1.00 13.13 H new ATOM 0 HG3 LYS A 3 -4.190 -1.915 0.162 1.00 13.13 H new ATOM 0 HD2 LYS A 3 -1.526 -2.303 1.558 1.00 14.14 H new ATOM 0 HD3 LYS A 3 -2.359 -0.762 1.602 1.00 14.14 H new ATOM 0 HE2 LYS A 3 -4.347 -1.820 2.603 1.00 53.12 H new ATOM 0 HE3 LYS A 3 -3.604 -3.402 2.471 1.00 53.12 H new ATOM 0 HZ1 LYS A 3 -3.383 -2.513 4.699 1.00 73.11 H new ATOM 0 HZ2 LYS A 3 -1.851 -2.675 3.985 1.00 73.11 H new ATOM 0 HZ3 LYS A 3 -2.571 -1.142 4.112 1.00 73.11 H new ATOM 64 N THR A 4 -1.958 -1.965 -3.134 1.00 4.23 N ATOM 65 CA THR A 4 -2.436 -1.223 -4.293 1.00 72.24 C ATOM 66 C THR A 4 -2.681 -2.152 -5.477 1.00 42.13 C ATOM 67 O THR A 4 -3.789 -2.246 -6.005 1.00 12.22 O ATOM 68 CB THR A 4 -1.436 -0.129 -4.712 1.00 54.31 C ATOM 69 OG1 THR A 4 -0.304 -0.138 -3.835 1.00 73.14 O ATOM 70 CG2 THR A 4 -2.093 1.243 -4.685 1.00 54.15 C ATOM 0 H THR A 4 -1.123 -1.574 -2.699 1.00 4.23 H new ATOM 0 HA THR A 4 -3.376 -0.753 -4.002 1.00 72.24 H new ATOM 0 HB THR A 4 -1.108 -0.338 -5.730 1.00 54.31 H new ATOM 0 HG1 THR A 4 0.328 0.559 -4.109 1.00 73.14 H new ATOM 0 HG21 THR A 4 -1.368 2.000 -4.984 1.00 54.15 H new ATOM 0 HG22 THR A 4 -2.937 1.256 -5.375 1.00 54.15 H new ATOM 0 HG23 THR A 4 -2.446 1.458 -3.676 1.00 54.15 H new ATOM 78 N PRO A 5 -1.623 -2.856 -5.906 1.00 60.22 N ATOM 79 CA PRO A 5 -1.699 -3.792 -7.032 1.00 42.33 C ATOM 80 C PRO A 5 -2.516 -5.035 -6.699 1.00 25.42 C ATOM 81 O PRO A 5 -3.301 -5.514 -7.518 1.00 63.10 O ATOM 82 CB PRO A 5 -0.235 -4.164 -7.283 1.00 74.31 C ATOM 83 CG PRO A 5 0.440 -3.949 -5.973 1.00 20.32 C ATOM 84 CD PRO A 5 -0.272 -2.794 -5.325 1.00 24.14 C ATOM 0 HA PRO A 5 -2.195 -3.351 -7.896 1.00 42.33 H new ATOM 0 HB2 PRO A 5 -0.140 -5.199 -7.612 1.00 74.31 H new ATOM 0 HB3 PRO A 5 0.204 -3.540 -8.062 1.00 74.31 H new ATOM 0 HG2 PRO A 5 0.380 -4.843 -5.352 1.00 20.32 H new ATOM 0 HG3 PRO A 5 1.498 -3.727 -6.111 1.00 20.32 H new ATOM 0 HD2 PRO A 5 -0.296 -2.895 -4.240 1.00 24.14 H new ATOM 0 HD3 PRO A 5 0.217 -1.845 -5.546 1.00 24.14 H new ATOM 92 N THR A 6 -2.326 -5.556 -5.490 1.00 14.40 N ATOM 93 CA THR A 6 -3.045 -6.744 -5.048 1.00 61.24 C ATOM 94 C THR A 6 -4.551 -6.561 -5.193 1.00 34.23 C ATOM 95 O THR A 6 -5.278 -7.514 -5.477 1.00 55.00 O ATOM 96 CB THR A 6 -2.719 -7.085 -3.582 1.00 62.41 C ATOM 97 OG1 THR A 6 -3.348 -6.142 -2.708 1.00 1.21 O ATOM 98 CG2 THR A 6 -1.216 -7.079 -3.346 1.00 61.04 C ATOM 0 H THR A 6 -1.680 -5.173 -4.800 1.00 14.40 H new ATOM 0 HA THR A 6 -2.719 -7.566 -5.685 1.00 61.24 H new ATOM 0 HB THR A 6 -3.100 -8.084 -3.372 1.00 62.41 H new ATOM 0 HG1 THR A 6 -3.472 -5.292 -3.179 1.00 1.21 H new ATOM 0 HG21 THR A 6 -1.010 -7.323 -2.304 1.00 61.04 H new ATOM 0 HG22 THR A 6 -0.743 -7.819 -3.992 1.00 61.04 H new ATOM 0 HG23 THR A 6 -0.816 -6.091 -3.573 1.00 61.04 H new ATOM 106 N LEU A 7 -5.015 -5.332 -4.996 1.00 3.11 N ATOM 107 CA LEU A 7 -6.436 -5.024 -5.105 1.00 54.40 C ATOM 108 C LEU A 7 -6.796 -4.611 -6.529 1.00 14.03 C ATOM 109 O LEU A 7 -7.972 -4.547 -6.890 1.00 3.51 O ATOM 110 CB LEU A 7 -6.813 -3.908 -4.128 1.00 70.40 C ATOM 111 CG LEU A 7 -6.787 -4.278 -2.645 1.00 23.54 C ATOM 112 CD1 LEU A 7 -7.076 -3.058 -1.785 1.00 15.02 C ATOM 113 CD2 LEU A 7 -7.787 -5.388 -2.354 1.00 11.32 C ATOM 0 H LEU A 7 -4.427 -4.532 -4.760 1.00 3.11 H new ATOM 0 HA LEU A 7 -6.998 -5.924 -4.854 1.00 54.40 H new ATOM 0 HB2 LEU A 7 -6.134 -3.070 -4.285 1.00 70.40 H new ATOM 0 HB3 LEU A 7 -7.815 -3.557 -4.377 1.00 70.40 H new ATOM 0 HG LEU A 7 -5.789 -4.642 -2.399 1.00 23.54 H new ATOM 0 HD11 LEU A 7 -7.053 -3.341 -0.733 1.00 15.02 H new ATOM 0 HD12 LEU A 7 -6.321 -2.294 -1.972 1.00 15.02 H new ATOM 0 HD13 LEU A 7 -8.061 -2.663 -2.033 1.00 15.02 H new ATOM 0 HD21 LEU A 7 -7.754 -5.638 -1.294 1.00 11.32 H new ATOM 0 HD22 LEU A 7 -8.790 -5.052 -2.617 1.00 11.32 H new ATOM 0 HD23 LEU A 7 -7.534 -6.270 -2.943 1.00 11.32 H new ATOM 125 N LYS A 8 -5.777 -4.334 -7.335 1.00 21.24 N ATOM 126 CA LYS A 8 -5.984 -3.931 -8.720 1.00 60.35 C ATOM 127 C LYS A 8 -6.027 -5.147 -9.640 1.00 71.51 C ATOM 128 O LYS A 8 -7.051 -5.431 -10.263 1.00 44.42 O ATOM 129 CB LYS A 8 -4.872 -2.979 -9.168 1.00 33.41 C ATOM 130 CG LYS A 8 -5.312 -1.989 -10.232 1.00 44.22 C ATOM 131 CD LYS A 8 -4.937 -0.565 -9.857 1.00 51.30 C ATOM 132 CE LYS A 8 -5.668 0.450 -10.722 1.00 52.24 C ATOM 133 NZ LYS A 8 -6.569 1.320 -9.916 1.00 44.32 N ATOM 0 H LYS A 8 -4.798 -4.381 -7.052 1.00 21.24 H new ATOM 0 HA LYS A 8 -6.942 -3.416 -8.782 1.00 60.35 H new ATOM 0 HB2 LYS A 8 -4.505 -2.429 -8.301 1.00 33.41 H new ATOM 0 HB3 LYS A 8 -4.036 -3.564 -9.552 1.00 33.41 H new ATOM 0 HG2 LYS A 8 -4.851 -2.249 -11.185 1.00 44.22 H new ATOM 0 HG3 LYS A 8 -6.391 -2.058 -10.371 1.00 44.22 H new ATOM 0 HD2 LYS A 8 -5.175 -0.389 -8.808 1.00 51.30 H new ATOM 0 HD3 LYS A 8 -3.861 -0.430 -9.967 1.00 51.30 H new ATOM 0 HE2 LYS A 8 -4.941 1.069 -11.248 1.00 52.24 H new ATOM 0 HE3 LYS A 8 -6.251 -0.072 -11.481 1.00 52.24 H new ATOM 0 HZ1 LYS A 8 -7.049 1.998 -10.542 1.00 44.32 H new ATOM 0 HZ2 LYS A 8 -7.279 0.732 -9.434 1.00 44.32 H new ATOM 0 HZ3 LYS A 8 -6.010 1.838 -9.209 1.00 44.32 H new ATOM 147 N TYR A 9 -4.911 -5.863 -9.719 1.00 31.50 N ATOM 148 CA TYR A 9 -4.822 -7.049 -10.563 1.00 44.12 C ATOM 149 C TYR A 9 -5.362 -8.277 -9.837 1.00 1.00 C ATOM 150 O TYR A 9 -6.110 -9.071 -10.407 1.00 54.24 O ATOM 151 CB TYR A 9 -3.372 -7.290 -10.988 1.00 30.24 C ATOM 152 CG TYR A 9 -3.168 -7.267 -12.486 1.00 3.24 C ATOM 153 CD1 TYR A 9 -3.143 -6.066 -13.185 1.00 24.54 C ATOM 154 CD2 TYR A 9 -2.999 -8.446 -13.202 1.00 2.43 C ATOM 155 CE1 TYR A 9 -2.957 -6.041 -14.553 1.00 40.32 C ATOM 156 CE2 TYR A 9 -2.811 -8.429 -14.570 1.00 71.23 C ATOM 157 CZ TYR A 9 -2.792 -7.224 -15.242 1.00 25.45 C ATOM 158 OH TYR A 9 -2.605 -7.203 -16.605 1.00 0.13 O ATOM 0 H TYR A 9 -4.055 -5.643 -9.209 1.00 31.50 H new ATOM 0 HA TYR A 9 -5.431 -6.878 -11.451 1.00 44.12 H new ATOM 0 HB2 TYR A 9 -2.737 -6.530 -10.532 1.00 30.24 H new ATOM 0 HB3 TYR A 9 -3.044 -8.254 -10.600 1.00 30.24 H new ATOM 0 HD1 TYR A 9 -3.271 -5.137 -12.649 1.00 24.54 H new ATOM 0 HD2 TYR A 9 -3.015 -9.391 -12.680 1.00 2.43 H new ATOM 0 HE1 TYR A 9 -2.941 -5.099 -15.081 1.00 40.32 H new ATOM 0 HE2 TYR A 9 -2.679 -9.354 -15.111 1.00 71.23 H new ATOM 0 HH TYR A 9 -2.504 -8.120 -16.936 1.00 0.13 H new ATOM 168 N PHE A 10 -4.977 -8.426 -8.574 1.00 31.12 N ATOM 169 CA PHE A 10 -5.422 -9.557 -7.768 1.00 24.14 C ATOM 170 C PHE A 10 -6.761 -9.257 -7.101 1.00 51.13 C ATOM 171 O PHE A 10 -7.342 -10.113 -6.436 1.00 23.50 O ATOM 172 CB PHE A 10 -4.375 -9.895 -6.704 1.00 63.43 C ATOM 173 CG PHE A 10 -3.546 -11.102 -7.041 1.00 74.33 C ATOM 174 CD1 PHE A 10 -4.006 -12.377 -6.753 1.00 35.10 C ATOM 175 CD2 PHE A 10 -2.308 -10.962 -7.647 1.00 31.03 C ATOM 176 CE1 PHE A 10 -3.246 -13.489 -7.061 1.00 61.13 C ATOM 177 CE2 PHE A 10 -1.543 -12.070 -7.958 1.00 32.52 C ATOM 178 CZ PHE A 10 -2.013 -13.336 -7.666 1.00 13.35 C ATOM 0 H PHE A 10 -4.358 -7.778 -8.087 1.00 31.12 H new ATOM 0 HA PHE A 10 -5.549 -10.414 -8.429 1.00 24.14 H new ATOM 0 HB2 PHE A 10 -3.716 -9.037 -6.569 1.00 63.43 H new ATOM 0 HB3 PHE A 10 -4.878 -10.064 -5.752 1.00 63.43 H new ATOM 0 HD1 PHE A 10 -4.970 -12.503 -6.282 1.00 35.10 H new ATOM 0 HD2 PHE A 10 -1.936 -9.975 -7.879 1.00 31.03 H new ATOM 0 HE1 PHE A 10 -3.615 -14.477 -6.829 1.00 61.13 H new ATOM 0 HE2 PHE A 10 -0.579 -11.946 -8.429 1.00 32.52 H new ATOM 0 HZ PHE A 10 -1.418 -14.204 -7.910 1.00 13.35 H new ATOM 188 N GLY A 11 -7.246 -8.032 -7.285 1.00 63.42 N ATOM 189 CA GLY A 11 -8.512 -7.640 -6.696 1.00 13.44 C ATOM 190 C GLY A 11 -9.622 -8.628 -6.995 1.00 13.41 C ATOM 191 O GLY A 11 -10.182 -9.238 -6.085 1.00 4.01 O ATOM 0 H GLY A 11 -6.784 -7.305 -7.831 1.00 63.42 H new ATOM 0 HA2 GLY A 11 -8.394 -7.547 -5.616 1.00 13.44 H new ATOM 0 HA3 GLY A 11 -8.795 -6.656 -7.071 1.00 13.44 H new ATOM 195 N GLY A 12 -9.944 -8.785 -8.276 1.00 4.34 N ATOM 196 CA GLY A 12 -10.994 -9.705 -8.669 1.00 71.23 C ATOM 197 C GLY A 12 -10.759 -11.110 -8.151 1.00 5.13 C ATOM 198 O GLY A 12 -11.700 -11.889 -7.997 1.00 44.20 O ATOM 0 H GLY A 12 -9.496 -8.291 -9.048 1.00 4.34 H new ATOM 0 HA2 GLY A 12 -11.951 -9.339 -8.297 1.00 71.23 H new ATOM 0 HA3 GLY A 12 -11.063 -9.729 -9.757 1.00 71.23 H new ATOM 202 N PHE A 13 -9.499 -11.436 -7.881 1.00 43.04 N ATOM 203 CA PHE A 13 -9.142 -12.758 -7.380 1.00 3.24 C ATOM 204 C PHE A 13 -9.370 -12.848 -5.874 1.00 0.35 C ATOM 205 O PHE A 13 -9.714 -13.906 -5.349 1.00 73.04 O ATOM 206 CB PHE A 13 -7.680 -13.073 -7.705 1.00 11.51 C ATOM 207 CG PHE A 13 -7.295 -14.496 -7.417 1.00 41.53 C ATOM 208 CD1 PHE A 13 -7.228 -14.959 -6.113 1.00 72.14 C ATOM 209 CD2 PHE A 13 -6.999 -15.369 -8.451 1.00 70.41 C ATOM 210 CE1 PHE A 13 -6.874 -16.268 -5.845 1.00 75.12 C ATOM 211 CE2 PHE A 13 -6.645 -16.679 -8.189 1.00 71.51 C ATOM 212 CZ PHE A 13 -6.582 -17.129 -6.885 1.00 24.14 C ATOM 0 H PHE A 13 -8.708 -10.803 -8.001 1.00 43.04 H new ATOM 0 HA PHE A 13 -9.782 -13.490 -7.872 1.00 3.24 H new ATOM 0 HB2 PHE A 13 -7.497 -12.862 -8.758 1.00 11.51 H new ATOM 0 HB3 PHE A 13 -7.037 -12.407 -7.130 1.00 11.51 H new ATOM 0 HD1 PHE A 13 -7.455 -14.290 -5.296 1.00 72.14 H new ATOM 0 HD2 PHE A 13 -7.045 -15.022 -9.473 1.00 70.41 H new ATOM 0 HE1 PHE A 13 -6.826 -16.617 -4.824 1.00 75.12 H new ATOM 0 HE2 PHE A 13 -6.418 -17.350 -9.004 1.00 71.51 H new ATOM 0 HZ PHE A 13 -6.305 -18.152 -6.679 1.00 24.14 H new ATOM 222 N ASN A 14 -9.175 -11.729 -5.184 1.00 5.44 N ATOM 223 CA ASN A 14 -9.358 -11.680 -3.738 1.00 23.44 C ATOM 224 C ASN A 14 -10.828 -11.858 -3.369 1.00 44.52 C ATOM 225 O ASN A 14 -11.172 -12.001 -2.196 1.00 23.12 O ATOM 226 CB ASN A 14 -8.837 -10.354 -3.181 1.00 10.24 C ATOM 227 CG ASN A 14 -7.336 -10.210 -3.338 1.00 25.43 C ATOM 228 OD1 ASN A 14 -6.855 -9.302 -4.015 1.00 51.41 O ATOM 229 ND2 ASN A 14 -6.587 -11.110 -2.711 1.00 4.15 N ATOM 0 H ASN A 14 -8.890 -10.844 -5.603 1.00 5.44 H new ATOM 0 HA ASN A 14 -8.790 -12.499 -3.297 1.00 23.44 H new ATOM 0 HB2 ASN A 14 -9.334 -9.529 -3.691 1.00 10.24 H new ATOM 0 HB3 ASN A 14 -9.098 -10.279 -2.125 1.00 10.24 H new ATOM 0 HD21 ASN A 14 -5.570 -11.065 -2.780 1.00 4.15 H new ATOM 0 HD22 ASN A 14 -7.028 -11.846 -2.160 1.00 4.15 H new ATOM 236 N PHE A 15 -11.691 -11.847 -4.380 1.00 5.13 N ATOM 237 CA PHE A 15 -13.124 -12.006 -4.163 1.00 22.13 C ATOM 238 C PHE A 15 -13.401 -13.112 -3.149 1.00 61.41 C ATOM 239 O PHE A 15 -14.367 -13.045 -2.389 1.00 72.34 O ATOM 240 CB PHE A 15 -13.829 -12.321 -5.484 1.00 12.44 C ATOM 241 CG PHE A 15 -14.782 -11.247 -5.925 1.00 11.22 C ATOM 242 CD1 PHE A 15 -14.550 -9.920 -5.601 1.00 3.12 C ATOM 243 CD2 PHE A 15 -15.911 -11.564 -6.663 1.00 62.42 C ATOM 244 CE1 PHE A 15 -15.424 -8.929 -6.006 1.00 35.25 C ATOM 245 CE2 PHE A 15 -16.789 -10.578 -7.071 1.00 63.11 C ATOM 246 CZ PHE A 15 -16.546 -9.259 -6.741 1.00 30.02 C ATOM 0 H PHE A 15 -11.423 -11.730 -5.357 1.00 5.13 H new ATOM 0 HA PHE A 15 -13.513 -11.068 -3.766 1.00 22.13 H new ATOM 0 HB2 PHE A 15 -13.079 -12.471 -6.260 1.00 12.44 H new ATOM 0 HB3 PHE A 15 -14.374 -13.259 -5.381 1.00 12.44 H new ATOM 0 HD1 PHE A 15 -13.675 -9.657 -5.025 1.00 3.12 H new ATOM 0 HD2 PHE A 15 -16.107 -12.594 -6.922 1.00 62.42 H new ATOM 0 HE1 PHE A 15 -15.230 -7.898 -5.748 1.00 35.25 H new ATOM 0 HE2 PHE A 15 -17.664 -10.839 -7.647 1.00 63.11 H new ATOM 0 HZ PHE A 15 -17.232 -8.487 -7.057 1.00 30.02 H new ATOM 256 N SER A 16 -12.546 -14.130 -3.144 1.00 70.24 N ATOM 257 CA SER A 16 -12.700 -15.254 -2.228 1.00 13.11 C ATOM 258 C SER A 16 -12.322 -14.851 -0.806 1.00 11.11 C ATOM 259 O SER A 16 -12.927 -15.311 0.162 1.00 54.41 O ATOM 260 CB SER A 16 -11.837 -16.432 -2.683 1.00 33.53 C ATOM 261 OG SER A 16 -12.637 -17.561 -2.991 1.00 20.24 O ATOM 0 H SER A 16 -11.739 -14.199 -3.764 1.00 70.24 H new ATOM 0 HA SER A 16 -13.747 -15.556 -2.235 1.00 13.11 H new ATOM 0 HB2 SER A 16 -11.256 -16.144 -3.559 1.00 33.53 H new ATOM 0 HB3 SER A 16 -11.125 -16.690 -1.899 1.00 33.53 H new ATOM 0 HG SER A 16 -12.062 -18.300 -3.281 1.00 20.24 H new