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= -0.449 USER MOD Single : A 6 THR OG1 : rot 68:sc= 1.22 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= -0.407 K(o=-0.41,f=-2.8) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N TRP A 2 1.940 -2.374 -1.298 1.00 22.21 N ATOM 19 CA TRP A 2 1.834 -3.756 -1.752 1.00 75.12 C ATOM 20 C TRP A 2 0.375 -4.155 -1.945 1.00 55.41 C ATOM 21 O TRP A 2 0.056 -4.999 -2.783 1.00 5.11 O ATOM 22 CB TRP A 2 2.504 -4.697 -0.750 1.00 32.21 C ATOM 23 CG TRP A 2 3.491 -5.632 -1.381 1.00 74.13 C ATOM 24 CD1 TRP A 2 3.515 -6.993 -1.273 1.00 61.31 C ATOM 25 CD2 TRP A 2 4.597 -5.274 -2.217 1.00 31.03 C ATOM 26 NE1 TRP A 2 4.570 -7.503 -1.991 1.00 60.00 N ATOM 27 CE2 TRP A 2 5.249 -6.469 -2.580 1.00 15.02 C ATOM 28 CE3 TRP A 2 5.099 -4.061 -2.695 1.00 2.10 C ATOM 29 CZ2 TRP A 2 6.376 -6.483 -3.397 1.00 74.11 C ATOM 30 CZ3 TRP A 2 6.218 -4.077 -3.506 1.00 1.43 C ATOM 31 CH2 TRP A 2 6.846 -5.281 -3.851 1.00 11.21 C ATOM 0 HA TRP A 2 2.344 -3.837 -2.712 1.00 75.12 H new ATOM 0 HB2 TRP A 2 3.011 -4.104 0.011 1.00 32.21 H new ATOM 0 HB3 TRP A 2 1.737 -5.280 -0.241 1.00 32.21 H new ATOM 0 HD1 TRP A 2 2.809 -7.582 -0.707 1.00 61.31 H new ATOM 0 HE1 TRP A 2 4.809 -8.491 -2.072 1.00 60.00 H new ATOM 0 HE3 TRP A 2 4.621 -3.128 -2.435 1.00 2.10 H new ATOM 0 HZ2 TRP A 2 6.862 -7.410 -3.663 1.00 74.11 H new ATOM 0 HZ3 TRP A 2 6.615 -3.145 -3.880 1.00 1.43 H new ATOM 0 HH2 TRP A 2 7.718 -5.260 -4.488 1.00 11.21 H new ATOM 42 N LYS A 3 -0.510 -3.542 -1.165 1.00 62.02 N ATOM 43 CA LYS A 3 -1.936 -3.831 -1.251 1.00 32.50 C ATOM 44 C LYS A 3 -2.551 -3.179 -2.485 1.00 44.40 C ATOM 45 O LYS A 3 -3.559 -3.649 -3.012 1.00 55.33 O ATOM 46 CB LYS A 3 -2.654 -3.341 0.009 1.00 63.51 C ATOM 47 CG LYS A 3 -2.472 -1.857 0.274 1.00 40.12 C ATOM 48 CD LYS A 3 -2.161 -1.585 1.736 1.00 24.40 C ATOM 49 CE LYS A 3 -2.812 -0.297 2.215 1.00 45.35 C ATOM 50 NZ LYS A 3 -3.555 -0.491 3.490 1.00 72.21 N ATOM 0 H LYS A 3 -0.264 -2.841 -0.466 1.00 62.02 H new ATOM 0 HA LYS A 3 -2.057 -4.911 -1.334 1.00 32.50 H new ATOM 0 HB2 LYS A 3 -3.718 -3.557 -0.082 1.00 63.51 H new ATOM 0 HB3 LYS A 3 -2.287 -3.903 0.868 1.00 63.51 H new ATOM 0 HG2 LYS A 3 -1.664 -1.472 -0.348 1.00 40.12 H new ATOM 0 HG3 LYS A 3 -3.378 -1.322 -0.012 1.00 40.12 H new ATOM 0 HD2 LYS A 3 -2.511 -2.419 2.345 1.00 24.40 H new ATOM 0 HD3 LYS A 3 -1.082 -1.521 1.873 1.00 24.40 H new ATOM 0 HE2 LYS A 3 -2.047 0.467 2.353 1.00 45.35 H new ATOM 0 HE3 LYS A 3 -3.495 0.071 1.449 1.00 45.35 H new ATOM 0 HZ1 LYS A 3 -3.984 0.410 3.782 1.00 72.21 H new ATOM 0 HZ2 LYS A 3 -4.302 -1.201 3.352 1.00 72.21 H new ATOM 0 HZ3 LYS A 3 -2.899 -0.818 4.228 1.00 72.21 H new ATOM 64 N THR A 4 -1.935 -2.093 -2.943 1.00 14.41 N ATOM 65 CA THR A 4 -2.422 -1.376 -4.115 1.00 5.30 C ATOM 66 C THR A 4 -2.622 -2.321 -5.294 1.00 34.23 C ATOM 67 O THR A 4 -3.726 -2.472 -5.818 1.00 61.33 O ATOM 68 CB THR A 4 -1.450 -0.255 -4.530 1.00 54.55 C ATOM 69 OG1 THR A 4 -0.268 -0.306 -3.724 1.00 33.40 O ATOM 70 CG2 THR A 4 -2.107 1.110 -4.389 1.00 53.32 C ATOM 0 H THR A 4 -1.098 -1.691 -2.520 1.00 14.41 H new ATOM 0 HA THR A 4 -3.380 -0.934 -3.841 1.00 5.30 H new ATOM 0 HB THR A 4 -1.182 -0.406 -5.576 1.00 54.55 H new ATOM 0 HG1 THR A 4 0.345 0.409 -3.996 1.00 33.40 H new ATOM 0 HG21 THR A 4 -1.402 1.886 -4.688 1.00 53.32 H new ATOM 0 HG22 THR A 4 -2.990 1.157 -5.027 1.00 53.32 H new ATOM 0 HG23 THR A 4 -2.401 1.267 -3.351 1.00 53.32 H new ATOM 78 N PRO A 5 -1.532 -2.975 -5.722 1.00 0.44 N ATOM 79 CA PRO A 5 -1.564 -3.918 -6.843 1.00 22.31 C ATOM 80 C PRO A 5 -2.317 -5.199 -6.501 1.00 75.24 C ATOM 81 O PRO A 5 -2.708 -5.958 -7.389 1.00 61.22 O ATOM 82 CB PRO A 5 -0.084 -4.219 -7.095 1.00 74.52 C ATOM 83 CG PRO A 5 0.582 -3.965 -5.787 1.00 44.15 C ATOM 84 CD PRO A 5 -0.184 -2.843 -5.143 1.00 71.03 C ATOM 0 HA PRO A 5 -2.083 -3.506 -7.708 1.00 22.31 H new ATOM 0 HB2 PRO A 5 0.061 -5.249 -7.419 1.00 74.52 H new ATOM 0 HB3 PRO A 5 0.323 -3.578 -7.877 1.00 74.52 H new ATOM 0 HG2 PRO A 5 0.566 -4.857 -5.161 1.00 44.15 H new ATOM 0 HG3 PRO A 5 1.628 -3.693 -5.928 1.00 44.15 H new ATOM 0 HD2 PRO A 5 -0.202 -2.939 -4.057 1.00 71.03 H new ATOM 0 HD3 PRO A 5 0.258 -1.873 -5.370 1.00 71.03 H new ATOM 92 N THR A 6 -2.520 -5.435 -5.209 1.00 1.43 N ATOM 93 CA THR A 6 -3.226 -6.624 -4.750 1.00 13.01 C ATOM 94 C THR A 6 -4.732 -6.477 -4.940 1.00 64.13 C ATOM 95 O THR A 6 -5.423 -7.442 -5.270 1.00 12.24 O ATOM 96 CB THR A 6 -2.934 -6.914 -3.266 1.00 2.54 C ATOM 97 OG1 THR A 6 -1.529 -7.112 -3.073 1.00 21.42 O ATOM 98 CG2 THR A 6 -3.695 -8.144 -2.794 1.00 43.50 C ATOM 0 H THR A 6 -2.205 -4.817 -4.461 1.00 1.43 H new ATOM 0 HA THR A 6 -2.865 -7.457 -5.353 1.00 13.01 H new ATOM 0 HB THR A 6 -3.264 -6.056 -2.680 1.00 2.54 H new ATOM 0 HG1 THR A 6 -1.056 -6.267 -3.223 1.00 21.42 H new ATOM 0 HG21 THR A 6 -3.472 -8.328 -1.743 1.00 43.50 H new ATOM 0 HG22 THR A 6 -4.766 -7.978 -2.915 1.00 43.50 H new ATOM 0 HG23 THR A 6 -3.393 -9.008 -3.386 1.00 43.50 H new ATOM 106 N LEU A 7 -5.234 -5.265 -4.732 1.00 20.21 N ATOM 107 CA LEU A 7 -6.659 -4.992 -4.882 1.00 11.54 C ATOM 108 C LEU A 7 -6.983 -4.557 -6.307 1.00 74.24 C ATOM 109 O LEU A 7 -8.148 -4.514 -6.705 1.00 43.32 O ATOM 110 CB LEU A 7 -7.097 -3.908 -3.894 1.00 61.33 C ATOM 111 CG LEU A 7 -7.700 -4.403 -2.579 1.00 51.01 C ATOM 112 CD1 LEU A 7 -6.610 -4.621 -1.541 1.00 35.31 C ATOM 113 CD2 LEU A 7 -8.739 -3.418 -2.065 1.00 54.50 C ATOM 0 H LEU A 7 -4.676 -4.456 -4.459 1.00 20.21 H new ATOM 0 HA LEU A 7 -7.204 -5.911 -4.670 1.00 11.54 H new ATOM 0 HB2 LEU A 7 -6.233 -3.285 -3.663 1.00 61.33 H new ATOM 0 HB3 LEU A 7 -7.828 -3.268 -4.388 1.00 61.33 H new ATOM 0 HG LEU A 7 -8.193 -5.357 -2.764 1.00 51.01 H new ATOM 0 HD11 LEU A 7 -7.058 -4.973 -0.612 1.00 35.31 H new ATOM 0 HD12 LEU A 7 -5.902 -5.365 -1.907 1.00 35.31 H new ATOM 0 HD13 LEU A 7 -6.088 -3.682 -1.359 1.00 35.31 H new ATOM 0 HD21 LEU A 7 -9.158 -3.786 -1.128 1.00 54.50 H new ATOM 0 HD22 LEU A 7 -8.269 -2.449 -1.896 1.00 54.50 H new ATOM 0 HD23 LEU A 7 -9.535 -3.312 -2.802 1.00 54.50 H new ATOM 125 N LYS A 8 -5.946 -4.238 -7.074 1.00 22.43 N ATOM 126 CA LYS A 8 -6.118 -3.811 -8.457 1.00 14.21 C ATOM 127 C LYS A 8 -6.102 -5.008 -9.402 1.00 42.34 C ATOM 128 O LYS A 8 -7.097 -5.302 -10.064 1.00 54.35 O ATOM 129 CB LYS A 8 -5.017 -2.823 -8.848 1.00 61.02 C ATOM 130 CG LYS A 8 -5.448 -1.817 -9.901 1.00 71.24 C ATOM 131 CD LYS A 8 -4.712 -0.497 -9.746 1.00 50.01 C ATOM 132 CE LYS A 8 -5.631 0.687 -10.003 1.00 13.33 C ATOM 133 NZ LYS A 8 -5.635 1.086 -11.437 1.00 43.15 N ATOM 0 H LYS A 8 -4.976 -4.267 -6.760 1.00 22.43 H new ATOM 0 HA LYS A 8 -7.086 -3.318 -8.541 1.00 14.21 H new ATOM 0 HB2 LYS A 8 -4.689 -2.286 -7.958 1.00 61.02 H new ATOM 0 HB3 LYS A 8 -4.157 -3.379 -9.220 1.00 61.02 H new ATOM 0 HG2 LYS A 8 -5.260 -2.225 -10.894 1.00 71.24 H new ATOM 0 HG3 LYS A 8 -6.522 -1.647 -9.825 1.00 71.24 H new ATOM 0 HD2 LYS A 8 -4.298 -0.426 -8.740 1.00 50.01 H new ATOM 0 HD3 LYS A 8 -3.872 -0.464 -10.440 1.00 50.01 H new ATOM 0 HE2 LYS A 8 -6.645 0.433 -9.694 1.00 13.33 H new ATOM 0 HE3 LYS A 8 -5.314 1.532 -9.392 1.00 13.33 H new ATOM 0 HZ1 LYS A 8 -6.273 1.896 -11.570 1.00 43.15 H new ATOM 0 HZ2 LYS A 8 -4.672 1.353 -11.726 1.00 43.15 H new ATOM 0 HZ3 LYS A 8 -5.962 0.288 -12.018 1.00 43.15 H new ATOM 147 N TYR A 9 -4.967 -5.695 -9.460 1.00 4.15 N ATOM 148 CA TYR A 9 -4.821 -6.859 -10.325 1.00 23.42 C ATOM 149 C TYR A 9 -5.353 -8.116 -9.642 1.00 51.50 C ATOM 150 O TYR A 9 -6.063 -8.915 -10.253 1.00 12.23 O ATOM 151 CB TYR A 9 -3.353 -7.056 -10.707 1.00 22.41 C ATOM 152 CG TYR A 9 -3.092 -6.936 -12.191 1.00 50.43 C ATOM 153 CD1 TYR A 9 -2.891 -5.695 -12.783 1.00 11.31 C ATOM 154 CD2 TYR A 9 -3.046 -8.063 -13.002 1.00 64.12 C ATOM 155 CE1 TYR A 9 -2.653 -5.580 -14.139 1.00 14.11 C ATOM 156 CE2 TYR A 9 -2.807 -7.958 -14.359 1.00 0.11 C ATOM 157 CZ TYR A 9 -2.612 -6.714 -14.923 1.00 30.35 C ATOM 158 OH TYR A 9 -2.374 -6.604 -16.273 1.00 71.24 O ATOM 0 H TYR A 9 -4.134 -5.466 -8.918 1.00 4.15 H new ATOM 0 HA TYR A 9 -5.405 -6.683 -11.229 1.00 23.42 H new ATOM 0 HB2 TYR A 9 -2.747 -6.319 -10.179 1.00 22.41 H new ATOM 0 HB3 TYR A 9 -3.027 -8.039 -10.368 1.00 22.41 H new ATOM 0 HD1 TYR A 9 -2.921 -4.805 -12.172 1.00 11.31 H new ATOM 0 HD2 TYR A 9 -3.200 -9.038 -12.564 1.00 64.12 H new ATOM 0 HE1 TYR A 9 -2.500 -4.607 -14.583 1.00 14.11 H new ATOM 0 HE2 TYR A 9 -2.773 -8.845 -14.975 1.00 0.11 H new ATOM 0 HH TYR A 9 -2.376 -7.496 -16.679 1.00 71.24 H new ATOM 168 N PHE A 10 -5.005 -8.282 -8.370 1.00 71.44 N ATOM 169 CA PHE A 10 -5.447 -9.441 -7.603 1.00 2.14 C ATOM 170 C PHE A 10 -6.814 -9.187 -6.973 1.00 64.45 C ATOM 171 O PHE A 10 -7.394 -10.072 -6.345 1.00 44.12 O ATOM 172 CB PHE A 10 -4.426 -9.777 -6.514 1.00 1.14 C ATOM 173 CG PHE A 10 -3.558 -10.956 -6.849 1.00 34.55 C ATOM 174 CD1 PHE A 10 -3.994 -12.247 -6.597 1.00 32.41 C ATOM 175 CD2 PHE A 10 -2.307 -10.774 -7.415 1.00 21.25 C ATOM 176 CE1 PHE A 10 -3.199 -13.335 -6.904 1.00 64.13 C ATOM 177 CE2 PHE A 10 -1.507 -11.858 -7.724 1.00 51.14 C ATOM 178 CZ PHE A 10 -1.953 -13.140 -7.468 1.00 1.12 C ATOM 0 H PHE A 10 -4.419 -7.629 -7.849 1.00 71.44 H new ATOM 0 HA PHE A 10 -5.532 -10.287 -8.286 1.00 2.14 H new ATOM 0 HB2 PHE A 10 -3.792 -8.907 -6.340 1.00 1.14 H new ATOM 0 HB3 PHE A 10 -4.954 -9.978 -5.582 1.00 1.14 H new ATOM 0 HD1 PHE A 10 -4.967 -12.405 -6.155 1.00 32.41 H new ATOM 0 HD2 PHE A 10 -1.953 -9.774 -7.617 1.00 21.25 H new ATOM 0 HE1 PHE A 10 -3.551 -14.336 -6.703 1.00 64.13 H new ATOM 0 HE2 PHE A 10 -0.534 -11.703 -8.165 1.00 51.14 H new ATOM 0 HZ PHE A 10 -1.329 -13.988 -7.708 1.00 1.12 H new ATOM 188 N GLY A 11 -7.322 -7.971 -7.147 1.00 72.22 N ATOM 189 CA GLY A 11 -8.616 -7.622 -6.590 1.00 51.24 C ATOM 190 C GLY A 11 -9.691 -8.630 -6.944 1.00 60.32 C ATOM 191 O GLY A 11 -10.264 -9.271 -6.065 1.00 34.25 O ATOM 0 H GLY A 11 -6.861 -7.222 -7.663 1.00 72.22 H new ATOM 0 HA2 GLY A 11 -8.534 -7.549 -5.506 1.00 51.24 H new ATOM 0 HA3 GLY A 11 -8.911 -6.638 -6.954 1.00 51.24 H new ATOM 195 N GLY A 12 -9.966 -8.771 -8.237 1.00 54.55 N ATOM 196 CA GLY A 12 -10.981 -9.708 -8.682 1.00 65.45 C ATOM 197 C GLY A 12 -10.727 -11.117 -8.183 1.00 43.11 C ATOM 198 O GLY A 12 -11.653 -11.921 -8.075 1.00 24.25 O ATOM 0 H GLY A 12 -9.504 -8.253 -8.984 1.00 54.55 H new ATOM 0 HA2 GLY A 12 -11.958 -9.373 -8.334 1.00 65.45 H new ATOM 0 HA3 GLY A 12 -11.015 -9.712 -9.771 1.00 65.45 H new ATOM 202 N PHE A 13 -9.468 -11.418 -7.880 1.00 14.34 N ATOM 203 CA PHE A 13 -9.095 -12.740 -7.392 1.00 23.14 C ATOM 204 C PHE A 13 -9.368 -12.865 -5.896 1.00 13.04 C ATOM 205 O PHE A 13 -9.703 -13.941 -5.403 1.00 22.41 O ATOM 206 CB PHE A 13 -7.616 -13.013 -7.676 1.00 12.13 C ATOM 207 CG PHE A 13 -7.205 -14.431 -7.403 1.00 31.45 C ATOM 208 CD1 PHE A 13 -7.168 -14.919 -6.106 1.00 13.40 C ATOM 209 CD2 PHE A 13 -6.855 -15.278 -8.442 1.00 40.44 C ATOM 210 CE1 PHE A 13 -6.791 -16.224 -5.851 1.00 42.31 C ATOM 211 CE2 PHE A 13 -6.477 -16.584 -8.194 1.00 11.43 C ATOM 212 CZ PHE A 13 -6.444 -17.057 -6.896 1.00 42.25 C ATOM 0 H PHE A 13 -8.690 -10.764 -7.964 1.00 14.34 H new ATOM 0 HA PHE A 13 -9.702 -13.478 -7.917 1.00 23.14 H new ATOM 0 HB2 PHE A 13 -7.405 -12.776 -8.719 1.00 12.13 H new ATOM 0 HB3 PHE A 13 -7.008 -12.343 -7.068 1.00 12.13 H new ATOM 0 HD1 PHE A 13 -7.437 -14.271 -5.285 1.00 13.40 H new ATOM 0 HD2 PHE A 13 -6.878 -14.913 -9.458 1.00 40.44 H new ATOM 0 HE1 PHE A 13 -6.768 -16.592 -4.836 1.00 42.31 H new ATOM 0 HE2 PHE A 13 -6.208 -17.234 -9.013 1.00 11.43 H new ATOM 0 HZ PHE A 13 -6.147 -18.077 -6.699 1.00 42.25 H new ATOM 222 N ASN A 14 -9.223 -11.755 -5.179 1.00 25.32 N ATOM 223 CA ASN A 14 -9.452 -11.740 -3.739 1.00 15.23 C ATOM 224 C ASN A 14 -10.929 -11.959 -3.421 1.00 65.42 C ATOM 225 O ASN A 14 -11.306 -12.134 -2.262 1.00 50.04 O ATOM 226 CB ASN A 14 -8.983 -10.412 -3.140 1.00 65.44 C ATOM 227 CG ASN A 14 -7.481 -10.230 -3.247 1.00 1.40 C ATOM 228 OD1 ASN A 14 -7.002 -9.299 -3.895 1.00 11.31 O ATOM 229 ND2 ASN A 14 -6.730 -11.120 -2.610 1.00 21.43 N ATOM 0 H ASN A 14 -8.948 -10.855 -5.572 1.00 25.32 H new ATOM 0 HA ASN A 14 -8.877 -12.554 -3.297 1.00 15.23 H new ATOM 0 HB2 ASN A 14 -9.484 -9.589 -3.650 1.00 65.44 H new ATOM 0 HB3 ASN A 14 -9.279 -10.364 -2.092 1.00 65.44 H new ATOM 0 HD21 ASN A 14 -5.713 -11.048 -2.646 1.00 21.43 H new ATOM 0 HD22 ASN A 14 -7.170 -11.876 -2.085 1.00 21.43 H new ATOM 236 N PHE A 15 -11.759 -11.950 -4.459 1.00 10.14 N ATOM 237 CA PHE A 15 -13.194 -12.148 -4.291 1.00 11.42 C ATOM 238 C PHE A 15 -13.476 -13.280 -3.308 1.00 22.11 C ATOM 239 O PHE A 15 -14.468 -13.252 -2.579 1.00 45.32 O ATOM 240 CB PHE A 15 -13.849 -12.453 -5.639 1.00 54.34 C ATOM 241 CG PHE A 15 -14.814 -11.393 -6.091 1.00 22.44 C ATOM 242 CD1 PHE A 15 -14.624 -10.068 -5.734 1.00 34.00 C ATOM 243 CD2 PHE A 15 -15.910 -11.723 -6.871 1.00 33.21 C ATOM 244 CE1 PHE A 15 -15.510 -9.091 -6.148 1.00 2.42 C ATOM 245 CE2 PHE A 15 -16.799 -10.750 -7.288 1.00 62.10 C ATOM 246 CZ PHE A 15 -16.599 -9.432 -6.925 1.00 70.50 C ATOM 0 H PHE A 15 -11.463 -11.808 -5.425 1.00 10.14 H new ATOM 0 HA PHE A 15 -13.618 -11.228 -3.889 1.00 11.42 H new ATOM 0 HB2 PHE A 15 -13.071 -12.570 -6.394 1.00 54.34 H new ATOM 0 HB3 PHE A 15 -14.374 -13.406 -5.571 1.00 54.34 H new ATOM 0 HD1 PHE A 15 -13.774 -9.795 -5.126 1.00 34.00 H new ATOM 0 HD2 PHE A 15 -16.072 -12.752 -7.157 1.00 33.21 H new ATOM 0 HE1 PHE A 15 -15.350 -8.061 -5.864 1.00 2.42 H new ATOM 0 HE2 PHE A 15 -17.649 -11.020 -7.897 1.00 62.10 H new ATOM 0 HZ PHE A 15 -17.293 -8.670 -7.248 1.00 70.50 H new ATOM 256 N SER A 16 -12.596 -14.277 -3.294 1.00 52.44 N ATOM 257 CA SER A 16 -12.752 -15.421 -2.405 1.00 24.52 C ATOM 258 C SER A 16 -12.429 -15.038 -0.964 1.00 3.30 C ATOM 259 O SER A 16 -13.053 -15.531 -0.025 1.00 41.20 O ATOM 260 CB SER A 16 -11.846 -16.570 -2.854 1.00 1.21 C ATOM 261 OG SER A 16 -10.498 -16.328 -2.491 1.00 3.13 O ATOM 0 H SER A 16 -11.768 -14.315 -3.889 1.00 52.44 H new ATOM 0 HA SER A 16 -13.791 -15.747 -2.452 1.00 24.52 H new ATOM 0 HB2 SER A 16 -12.186 -17.503 -2.403 1.00 1.21 H new ATOM 0 HB3 SER A 16 -11.918 -16.693 -3.935 1.00 1.21 H new ATOM 0 HG SER A 16 -9.940 -17.077 -2.787 1.00 3.13 H new