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= -0.289 USER MOD Single : A 6 THR OG1 : rot 72:sc= 1.21 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= -0.412 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 2.102 -2.311 -1.142 1.00 21.01 N ATOM 19 CA TRP A 2 1.946 -3.632 -1.740 1.00 32.34 C ATOM 20 C TRP A 2 0.474 -4.023 -1.821 1.00 2.54 C ATOM 21 O TRP A 2 0.075 -4.804 -2.684 1.00 61.03 O ATOM 22 CB TRP A 2 2.719 -4.675 -0.931 1.00 20.21 C ATOM 23 CG TRP A 2 3.161 -5.852 -1.747 1.00 44.44 C ATOM 24 CD1 TRP A 2 2.589 -7.091 -1.776 1.00 71.11 C ATOM 25 CD2 TRP A 2 4.271 -5.899 -2.651 1.00 54.24 C ATOM 26 NE1 TRP A 2 3.275 -7.906 -2.644 1.00 24.25 N ATOM 27 CE2 TRP A 2 4.311 -7.198 -3.194 1.00 31.21 C ATOM 28 CE3 TRP A 2 5.232 -4.970 -3.057 1.00 4.30 C ATOM 29 CZ2 TRP A 2 5.276 -7.589 -4.119 1.00 13.14 C ATOM 30 CZ3 TRP A 2 6.189 -5.359 -3.975 1.00 25.15 C ATOM 31 CH2 TRP A 2 6.205 -6.659 -4.498 1.00 2.22 C ATOM 0 HA TRP A 2 2.349 -3.595 -2.752 1.00 32.34 H new ATOM 0 HB2 TRP A 2 3.594 -4.203 -0.484 1.00 20.21 H new ATOM 0 HB3 TRP A 2 2.092 -5.025 -0.111 1.00 20.21 H new ATOM 0 HD1 TRP A 2 1.724 -7.387 -1.201 1.00 71.11 H new ATOM 0 HE1 TRP A 2 3.050 -8.880 -2.846 1.00 24.25 H new ATOM 0 HE3 TRP A 2 5.227 -3.965 -2.660 1.00 4.30 H new ATOM 0 HZ2 TRP A 2 5.290 -8.591 -4.523 1.00 13.14 H new ATOM 0 HZ3 TRP A 2 6.937 -4.649 -4.295 1.00 25.15 H new ATOM 0 HH2 TRP A 2 6.966 -6.932 -5.214 1.00 2.22 H new ATOM 42 N LYS A 3 -0.330 -3.474 -0.916 1.00 44.20 N ATOM 43 CA LYS A 3 -1.758 -3.763 -0.886 1.00 34.14 C ATOM 44 C LYS A 3 -2.491 -3.004 -1.987 1.00 41.51 C ATOM 45 O LYS A 3 -3.551 -3.428 -2.449 1.00 43.55 O ATOM 46 CB LYS A 3 -2.345 -3.395 0.479 1.00 32.21 C ATOM 47 CG LYS A 3 -2.326 -1.904 0.767 1.00 32.14 C ATOM 48 CD LYS A 3 -3.647 -1.249 0.402 1.00 54.42 C ATOM 49 CE LYS A 3 -3.452 0.196 -0.031 1.00 43.30 C ATOM 50 NZ LYS A 3 -4.711 0.794 -0.554 1.00 53.11 N ATOM 0 H LYS A 3 -0.016 -2.826 -0.193 1.00 44.20 H new ATOM 0 HA LYS A 3 -1.890 -4.831 -1.056 1.00 34.14 H new ATOM 0 HB2 LYS A 3 -3.373 -3.754 0.532 1.00 32.21 H new ATOM 0 HB3 LYS A 3 -1.786 -3.914 1.258 1.00 32.21 H new ATOM 0 HG2 LYS A 3 -2.117 -1.739 1.824 1.00 32.14 H new ATOM 0 HG3 LYS A 3 -1.518 -1.434 0.205 1.00 32.14 H new ATOM 0 HD2 LYS A 3 -4.122 -1.810 -0.403 1.00 54.42 H new ATOM 0 HD3 LYS A 3 -4.321 -1.286 1.258 1.00 54.42 H new ATOM 0 HE2 LYS A 3 -3.095 0.783 0.815 1.00 43.30 H new ATOM 0 HE3 LYS A 3 -2.681 0.244 -0.800 1.00 43.30 H new ATOM 0 HZ1 LYS A 3 -4.536 1.779 -0.838 1.00 53.11 H new ATOM 0 HZ2 LYS A 3 -5.038 0.249 -1.377 1.00 53.11 H new ATOM 0 HZ3 LYS A 3 -5.440 0.772 0.188 1.00 53.11 H new ATOM 64 N THR A 4 -1.919 -1.879 -2.405 1.00 42.44 N ATOM 65 CA THR A 4 -2.517 -1.061 -3.453 1.00 0.53 C ATOM 66 C THR A 4 -2.834 -1.895 -4.688 1.00 40.24 C ATOM 67 O THR A 4 -3.984 -2.006 -5.114 1.00 41.51 O ATOM 68 CB THR A 4 -1.590 0.102 -3.856 1.00 31.22 C ATOM 69 OG1 THR A 4 -0.341 -0.005 -3.164 1.00 11.25 O ATOM 70 CG2 THR A 4 -2.236 1.443 -3.543 1.00 33.12 C ATOM 0 H THR A 4 -1.042 -1.514 -2.034 1.00 42.44 H new ATOM 0 HA THR A 4 -3.443 -0.654 -3.046 1.00 0.53 H new ATOM 0 HB THR A 4 -1.416 0.043 -4.930 1.00 31.22 H new ATOM 0 HG1 THR A 4 0.243 0.737 -3.427 1.00 11.25 H new ATOM 0 HG21 THR A 4 -1.563 2.248 -3.836 1.00 33.12 H new ATOM 0 HG22 THR A 4 -3.172 1.534 -4.094 1.00 33.12 H new ATOM 0 HG23 THR A 4 -2.437 1.509 -2.474 1.00 33.12 H new ATOM 78 N PRO A 5 -1.792 -2.497 -5.280 1.00 22.52 N ATOM 79 CA PRO A 5 -1.935 -3.334 -6.475 1.00 40.11 C ATOM 80 C PRO A 5 -2.653 -4.647 -6.181 1.00 50.44 C ATOM 81 O PRO A 5 -3.142 -5.317 -7.092 1.00 5.02 O ATOM 82 CB PRO A 5 -0.488 -3.599 -6.898 1.00 1.10 C ATOM 83 CG PRO A 5 0.305 -3.461 -5.644 1.00 55.10 C ATOM 84 CD PRO A 5 -0.393 -2.409 -4.827 1.00 35.22 C ATOM 0 HA PRO A 5 -2.536 -2.848 -7.243 1.00 40.11 H new ATOM 0 HB2 PRO A 5 -0.377 -4.594 -7.329 1.00 1.10 H new ATOM 0 HB3 PRO A 5 -0.160 -2.886 -7.654 1.00 1.10 H new ATOM 0 HG2 PRO A 5 0.351 -4.407 -5.105 1.00 55.10 H new ATOM 0 HG3 PRO A 5 1.332 -3.168 -5.862 1.00 55.10 H new ATOM 0 HD2 PRO A 5 -0.304 -2.605 -3.759 1.00 35.22 H new ATOM 0 HD3 PRO A 5 0.026 -1.418 -5.005 1.00 35.22 H new ATOM 92 N THR A 6 -2.715 -5.009 -4.904 1.00 24.41 N ATOM 93 CA THR A 6 -3.372 -6.242 -4.490 1.00 75.43 C ATOM 94 C THR A 6 -4.878 -6.164 -4.713 1.00 54.52 C ATOM 95 O THR A 6 -5.517 -7.157 -5.063 1.00 55.32 O ATOM 96 CB THR A 6 -3.100 -6.554 -3.007 1.00 32.04 C ATOM 97 OG1 THR A 6 -1.693 -6.707 -2.788 1.00 73.54 O ATOM 98 CG2 THR A 6 -3.826 -7.820 -2.578 1.00 31.25 C ATOM 0 H THR A 6 -2.318 -4.465 -4.138 1.00 24.41 H new ATOM 0 HA THR A 6 -2.957 -7.042 -5.103 1.00 75.43 H new ATOM 0 HB THR A 6 -3.471 -5.721 -2.410 1.00 32.04 H new ATOM 0 HG1 THR A 6 -1.256 -5.832 -2.846 1.00 73.54 H new ATOM 0 HG21 THR A 6 -3.619 -8.020 -1.527 1.00 31.25 H new ATOM 0 HG22 THR A 6 -4.899 -7.689 -2.718 1.00 31.25 H new ATOM 0 HG23 THR A 6 -3.481 -8.659 -3.182 1.00 31.25 H new ATOM 106 N LEU A 7 -5.440 -4.977 -4.509 1.00 75.33 N ATOM 107 CA LEU A 7 -6.873 -4.768 -4.689 1.00 31.40 C ATOM 108 C LEU A 7 -7.186 -4.340 -6.119 1.00 43.21 C ATOM 109 O LEU A 7 -8.342 -4.347 -6.542 1.00 42.14 O ATOM 110 CB LEU A 7 -7.382 -3.713 -3.705 1.00 61.14 C ATOM 111 CG LEU A 7 -8.061 -4.245 -2.443 1.00 12.42 C ATOM 112 CD1 LEU A 7 -9.335 -4.995 -2.798 1.00 34.03 C ATOM 113 CD2 LEU A 7 -7.111 -5.142 -1.663 1.00 60.15 C ATOM 0 H LEU A 7 -4.926 -4.145 -4.219 1.00 75.33 H new ATOM 0 HA LEU A 7 -7.380 -5.713 -4.494 1.00 31.40 H new ATOM 0 HB2 LEU A 7 -6.540 -3.089 -3.405 1.00 61.14 H new ATOM 0 HB3 LEU A 7 -8.087 -3.067 -4.228 1.00 61.14 H new ATOM 0 HG LEU A 7 -8.327 -3.397 -1.812 1.00 12.42 H new ATOM 0 HD11 LEU A 7 -9.804 -5.366 -1.887 1.00 34.03 H new ATOM 0 HD12 LEU A 7 -10.022 -4.323 -3.312 1.00 34.03 H new ATOM 0 HD13 LEU A 7 -9.093 -5.835 -3.450 1.00 34.03 H new ATOM 0 HD21 LEU A 7 -7.612 -5.511 -0.768 1.00 60.15 H new ATOM 0 HD22 LEU A 7 -6.813 -5.985 -2.286 1.00 60.15 H new ATOM 0 HD23 LEU A 7 -6.227 -4.573 -1.375 1.00 60.15 H new ATOM 125 N LYS A 8 -6.147 -3.969 -6.860 1.00 53.43 N ATOM 126 CA LYS A 8 -6.309 -3.540 -8.245 1.00 20.14 C ATOM 127 C LYS A 8 -6.217 -4.728 -9.196 1.00 61.54 C ATOM 128 O LYS A 8 -7.183 -5.063 -9.882 1.00 32.41 O ATOM 129 CB LYS A 8 -5.246 -2.500 -8.606 1.00 23.33 C ATOM 130 CG LYS A 8 -5.513 -1.788 -9.920 1.00 54.11 C ATOM 131 CD LYS A 8 -4.943 -0.379 -9.917 1.00 72.41 C ATOM 132 CE LYS A 8 -5.837 0.585 -10.682 1.00 1.24 C ATOM 133 NZ LYS A 8 -5.674 1.987 -10.206 1.00 51.14 N ATOM 0 H LYS A 8 -5.184 -3.957 -6.525 1.00 53.43 H new ATOM 0 HA LYS A 8 -7.297 -3.091 -8.347 1.00 20.14 H new ATOM 0 HB2 LYS A 8 -5.187 -1.761 -7.807 1.00 23.33 H new ATOM 0 HB3 LYS A 8 -4.274 -2.990 -8.659 1.00 23.33 H new ATOM 0 HG2 LYS A 8 -5.074 -2.357 -10.739 1.00 54.11 H new ATOM 0 HG3 LYS A 8 -6.587 -1.747 -10.101 1.00 54.11 H new ATOM 0 HD2 LYS A 8 -4.829 -0.034 -8.889 1.00 72.41 H new ATOM 0 HD3 LYS A 8 -3.948 -0.387 -10.363 1.00 72.41 H new ATOM 0 HE2 LYS A 8 -5.602 0.533 -11.745 1.00 1.24 H new ATOM 0 HE3 LYS A 8 -6.878 0.282 -10.570 1.00 1.24 H new ATOM 0 HZ1 LYS A 8 -6.300 2.614 -10.751 1.00 51.14 H new ATOM 0 HZ2 LYS A 8 -5.922 2.042 -9.198 1.00 51.14 H new ATOM 0 HZ3 LYS A 8 -4.686 2.285 -10.336 1.00 51.14 H new ATOM 147 N TYR A 9 -5.050 -5.363 -9.232 1.00 53.43 N ATOM 148 CA TYR A 9 -4.832 -6.513 -10.101 1.00 33.32 C ATOM 149 C TYR A 9 -5.321 -7.797 -9.437 1.00 71.11 C ATOM 150 O TYR A 9 -5.980 -8.624 -10.068 1.00 21.12 O ATOM 151 CB TYR A 9 -3.349 -6.640 -10.452 1.00 21.24 C ATOM 152 CG TYR A 9 -3.082 -6.714 -11.938 1.00 53.21 C ATOM 153 CD1 TYR A 9 -3.399 -5.651 -12.774 1.00 55.34 C ATOM 154 CD2 TYR A 9 -2.512 -7.847 -12.506 1.00 53.41 C ATOM 155 CE1 TYR A 9 -3.158 -5.714 -14.133 1.00 74.21 C ATOM 156 CE2 TYR A 9 -2.266 -7.918 -13.864 1.00 32.33 C ATOM 157 CZ TYR A 9 -2.591 -6.850 -14.673 1.00 15.20 C ATOM 158 OH TYR A 9 -2.348 -6.916 -16.026 1.00 34.32 O ATOM 0 H TYR A 9 -4.241 -5.100 -8.669 1.00 53.43 H new ATOM 0 HA TYR A 9 -5.403 -6.358 -11.017 1.00 33.32 H new ATOM 0 HB2 TYR A 9 -2.812 -5.787 -10.037 1.00 21.24 H new ATOM 0 HB3 TYR A 9 -2.947 -7.533 -9.974 1.00 21.24 H new ATOM 0 HD1 TYR A 9 -3.842 -4.760 -12.354 1.00 55.34 H new ATOM 0 HD2 TYR A 9 -2.257 -8.686 -11.876 1.00 53.41 H new ATOM 0 HE1 TYR A 9 -3.412 -4.879 -14.769 1.00 74.21 H new ATOM 0 HE2 TYR A 9 -1.821 -8.806 -14.289 1.00 32.33 H new ATOM 0 HH TYR A 9 -1.945 -7.782 -16.244 1.00 34.32 H new ATOM 168 N PHE A 10 -4.994 -7.956 -8.159 1.00 63.30 N ATOM 169 CA PHE A 10 -5.398 -9.139 -7.408 1.00 12.12 C ATOM 170 C PHE A 10 -6.789 -8.953 -6.807 1.00 44.44 C ATOM 171 O PHE A 10 -7.341 -9.867 -6.197 1.00 2.10 O ATOM 172 CB PHE A 10 -4.387 -9.435 -6.298 1.00 62.15 C ATOM 173 CG PHE A 10 -3.452 -10.564 -6.625 1.00 70.44 C ATOM 174 CD1 PHE A 10 -3.836 -11.880 -6.422 1.00 21.15 C ATOM 175 CD2 PHE A 10 -2.190 -10.310 -7.137 1.00 62.40 C ATOM 176 CE1 PHE A 10 -2.977 -12.921 -6.721 1.00 13.12 C ATOM 177 CE2 PHE A 10 -1.327 -11.347 -7.439 1.00 21.34 C ATOM 178 CZ PHE A 10 -1.722 -12.654 -7.231 1.00 62.31 C ATOM 0 H PHE A 10 -4.450 -7.281 -7.622 1.00 63.30 H new ATOM 0 HA PHE A 10 -5.428 -9.983 -8.097 1.00 12.12 H new ATOM 0 HB2 PHE A 10 -3.803 -8.536 -6.100 1.00 62.15 H new ATOM 0 HB3 PHE A 10 -4.926 -9.674 -5.381 1.00 62.15 H new ATOM 0 HD1 PHE A 10 -4.817 -12.095 -6.026 1.00 21.15 H new ATOM 0 HD2 PHE A 10 -1.877 -9.290 -7.302 1.00 62.40 H new ATOM 0 HE1 PHE A 10 -3.287 -13.942 -6.556 1.00 13.12 H new ATOM 0 HE2 PHE A 10 -0.346 -11.135 -7.837 1.00 21.34 H new ATOM 0 HZ PHE A 10 -1.050 -13.466 -7.467 1.00 62.31 H new ATOM 188 N GLY A 11 -7.349 -7.760 -6.986 1.00 2.15 N ATOM 189 CA GLY A 11 -8.669 -7.474 -6.455 1.00 51.15 C ATOM 190 C GLY A 11 -9.688 -8.528 -6.838 1.00 75.53 C ATOM 191 O GLY A 11 -10.250 -9.201 -5.975 1.00 33.11 O ATOM 0 H GLY A 11 -6.912 -6.987 -7.489 1.00 2.15 H new ATOM 0 HA2 GLY A 11 -8.613 -7.405 -5.369 1.00 51.15 H new ATOM 0 HA3 GLY A 11 -9.001 -6.502 -6.820 1.00 51.15 H new ATOM 195 N GLY A 12 -9.929 -8.672 -8.138 1.00 35.50 N ATOM 196 CA GLY A 12 -10.889 -9.653 -8.610 1.00 74.02 C ATOM 197 C GLY A 12 -10.581 -11.052 -8.114 1.00 53.20 C ATOM 198 O GLY A 12 -11.471 -11.899 -8.031 1.00 1.24 O ATOM 0 H GLY A 12 -9.477 -8.127 -8.872 1.00 35.50 H new ATOM 0 HA2 GLY A 12 -11.888 -9.366 -8.281 1.00 74.02 H new ATOM 0 HA3 GLY A 12 -10.899 -9.651 -9.700 1.00 74.02 H new ATOM 202 N PHE A 13 -9.317 -11.296 -7.785 1.00 71.11 N ATOM 203 CA PHE A 13 -8.893 -12.603 -7.297 1.00 70.20 C ATOM 204 C PHE A 13 -9.193 -12.751 -5.808 1.00 61.43 C ATOM 205 O PHE A 13 -9.488 -13.846 -5.330 1.00 3.33 O ATOM 206 CB PHE A 13 -7.398 -12.805 -7.550 1.00 64.01 C ATOM 207 CG PHE A 13 -6.927 -14.205 -7.277 1.00 71.13 C ATOM 208 CD1 PHE A 13 -6.896 -14.700 -5.983 1.00 54.14 C ATOM 209 CD2 PHE A 13 -6.516 -15.026 -8.315 1.00 20.54 C ATOM 210 CE1 PHE A 13 -6.463 -15.988 -5.730 1.00 11.43 C ATOM 211 CE2 PHE A 13 -6.082 -16.315 -8.067 1.00 31.30 C ATOM 212 CZ PHE A 13 -6.057 -16.797 -6.773 1.00 3.42 C ATOM 0 H PHE A 13 -8.568 -10.606 -7.847 1.00 71.11 H new ATOM 0 HA PHE A 13 -9.452 -13.365 -7.840 1.00 70.20 H new ATOM 0 HB2 PHE A 13 -7.176 -12.551 -8.586 1.00 64.01 H new ATOM 0 HB3 PHE A 13 -6.835 -12.112 -6.924 1.00 64.01 H new ATOM 0 HD1 PHE A 13 -7.214 -14.073 -5.163 1.00 54.14 H new ATOM 0 HD2 PHE A 13 -6.535 -14.655 -9.329 1.00 20.54 H new ATOM 0 HE1 PHE A 13 -6.442 -16.362 -4.717 1.00 11.43 H new ATOM 0 HE2 PHE A 13 -5.763 -16.944 -8.884 1.00 31.30 H new ATOM 0 HZ PHE A 13 -5.721 -17.804 -6.577 1.00 3.42 H new ATOM 222 N ASN A 14 -9.114 -11.641 -5.082 1.00 35.34 N ATOM 223 CA ASN A 14 -9.376 -11.647 -3.647 1.00 12.11 C ATOM 224 C ASN A 14 -10.847 -11.937 -3.363 1.00 62.53 C ATOM 225 O ASN A 14 -11.241 -12.138 -2.214 1.00 42.31 O ATOM 226 CB ASN A 14 -8.982 -10.303 -3.030 1.00 71.32 C ATOM 227 CG ASN A 14 -7.489 -10.050 -3.103 1.00 4.25 C ATOM 228 OD1 ASN A 14 -7.040 -9.093 -3.734 1.00 70.13 O ATOM 229 ND2 ASN A 14 -6.711 -10.909 -2.454 1.00 2.31 N ATOM 0 H ASN A 14 -8.871 -10.727 -5.463 1.00 35.34 H new ATOM 0 HA ASN A 14 -8.775 -12.437 -3.197 1.00 12.11 H new ATOM 0 HB2 ASN A 14 -9.510 -9.501 -3.546 1.00 71.32 H new ATOM 0 HB3 ASN A 14 -9.302 -10.277 -1.988 1.00 71.32 H new ATOM 0 HD21 ASN A 14 -5.698 -10.789 -2.466 1.00 2.31 H new ATOM 0 HD22 ASN A 14 -7.126 -11.688 -1.944 1.00 2.31 H new ATOM 236 N PHE A 15 -11.654 -11.959 -4.419 1.00 31.54 N ATOM 237 CA PHE A 15 -13.082 -12.225 -4.284 1.00 24.22 C ATOM 238 C PHE A 15 -13.331 -13.376 -3.314 1.00 33.42 C ATOM 239 O PHE A 15 -14.338 -13.399 -2.606 1.00 54.14 O ATOM 240 CB PHE A 15 -13.692 -12.551 -5.648 1.00 73.52 C ATOM 241 CG PHE A 15 -14.695 -11.535 -6.114 1.00 75.44 C ATOM 242 CD1 PHE A 15 -14.576 -10.205 -5.746 1.00 33.10 C ATOM 243 CD2 PHE A 15 -15.758 -11.911 -6.921 1.00 0.24 C ATOM 244 CE1 PHE A 15 -15.497 -9.267 -6.174 1.00 35.45 C ATOM 245 CE2 PHE A 15 -16.682 -10.978 -7.352 1.00 1.45 C ATOM 246 CZ PHE A 15 -16.552 -9.655 -6.977 1.00 12.44 C ATOM 0 H PHE A 15 -11.344 -11.796 -5.377 1.00 31.54 H new ATOM 0 HA PHE A 15 -13.558 -11.329 -3.886 1.00 24.22 H new ATOM 0 HB2 PHE A 15 -12.893 -12.626 -6.386 1.00 73.52 H new ATOM 0 HB3 PHE A 15 -14.173 -13.528 -5.598 1.00 73.52 H new ATOM 0 HD1 PHE A 15 -13.754 -9.897 -5.117 1.00 33.10 H new ATOM 0 HD2 PHE A 15 -15.865 -12.944 -7.216 1.00 0.24 H new ATOM 0 HE1 PHE A 15 -15.392 -8.233 -5.881 1.00 35.45 H new ATOM 0 HE2 PHE A 15 -17.505 -11.283 -7.981 1.00 1.45 H new ATOM 0 HZ PHE A 15 -17.274 -8.925 -7.311 1.00 12.44 H new ATOM 256 N SER A 16 -12.407 -14.331 -3.287 1.00 61.25 N ATOM 257 CA SER A 16 -12.528 -15.488 -2.408 1.00 62.23 C ATOM 258 C SER A 16 -12.255 -15.100 -0.958 1.00 43.34 C ATOM 259 O SER A 16 -12.875 -15.628 -0.036 1.00 54.14 O ATOM 260 CB SER A 16 -11.560 -16.590 -2.844 1.00 3.20 C ATOM 261 OG SER A 16 -11.441 -17.588 -1.846 1.00 21.53 O ATOM 0 H SER A 16 -11.566 -14.326 -3.864 1.00 61.25 H new ATOM 0 HA SER A 16 -13.549 -15.862 -2.480 1.00 62.23 H new ATOM 0 HB2 SER A 16 -11.911 -17.040 -3.773 1.00 3.20 H new ATOM 0 HB3 SER A 16 -10.581 -16.158 -3.049 1.00 3.20 H new ATOM 0 HG SER A 16 -10.818 -18.281 -2.149 1.00 21.53 H new