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= -0.305 USER MOD Single : A 6 THR OG1 : rot 96:sc= 1.29 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= -1.24 K(o=-1.2,f=-2.6!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N TRP A 2 2.867 -2.450 -1.920 1.00 35.25 N ATOM 19 CA TRP A 2 2.681 -3.785 -2.477 1.00 35.20 C ATOM 20 C TRP A 2 1.199 -4.128 -2.587 1.00 51.52 C ATOM 21 O TRP A 2 0.797 -4.929 -3.431 1.00 44.35 O ATOM 22 CB TRP A 2 3.394 -4.825 -1.612 1.00 21.41 C ATOM 23 CG TRP A 2 2.882 -4.880 -0.204 1.00 53.25 C ATOM 24 CD1 TRP A 2 1.838 -5.628 0.259 1.00 32.33 C ATOM 25 CD2 TRP A 2 3.389 -4.155 0.921 1.00 43.21 C ATOM 26 NE1 TRP A 2 1.666 -5.412 1.605 1.00 31.24 N ATOM 27 CE2 TRP A 2 2.606 -4.513 2.035 1.00 34.12 C ATOM 28 CE3 TRP A 2 4.431 -3.240 1.096 1.00 14.53 C ATOM 29 CZ2 TRP A 2 2.832 -3.986 3.304 1.00 34.41 C ATOM 30 CZ3 TRP A 2 4.653 -2.717 2.356 1.00 24.52 C ATOM 31 CH2 TRP A 2 3.858 -3.092 3.447 1.00 73.31 C ATOM 0 HA TRP A 2 3.113 -3.797 -3.478 1.00 35.20 H new ATOM 0 HB2 TRP A 2 3.281 -5.807 -2.071 1.00 21.41 H new ATOM 0 HB3 TRP A 2 4.461 -4.602 -1.594 1.00 21.41 H new ATOM 0 HD1 TRP A 2 1.236 -6.292 -0.344 1.00 32.33 H new ATOM 0 HE1 TRP A 2 0.954 -5.850 2.189 1.00 31.24 H new ATOM 0 HE3 TRP A 2 5.051 -2.947 0.262 1.00 14.53 H new ATOM 0 HZ2 TRP A 2 2.219 -4.273 4.146 1.00 34.41 H new ATOM 0 HZ3 TRP A 2 5.453 -2.007 2.502 1.00 24.52 H new ATOM 0 HH2 TRP A 2 4.059 -2.667 4.419 1.00 73.31 H new ATOM 42 N LYS A 3 0.389 -3.516 -1.729 1.00 43.24 N ATOM 43 CA LYS A 3 -1.049 -3.754 -1.731 1.00 31.30 C ATOM 44 C LYS A 3 -1.718 -3.037 -2.899 1.00 73.32 C ATOM 45 O LYS A 3 -2.776 -3.454 -3.374 1.00 5.30 O ATOM 46 CB LYS A 3 -1.666 -3.286 -0.411 1.00 21.52 C ATOM 47 CG LYS A 3 -1.627 -1.780 -0.222 1.00 14.13 C ATOM 48 CD LYS A 3 -2.161 -1.375 1.142 1.00 31.43 C ATOM 49 CE LYS A 3 -1.227 -1.814 2.259 1.00 24.41 C ATOM 50 NZ LYS A 3 -0.590 -0.652 2.939 1.00 73.21 N ATOM 0 H LYS A 3 0.705 -2.851 -1.023 1.00 43.24 H new ATOM 0 HA LYS A 3 -1.214 -4.826 -1.843 1.00 31.30 H new ATOM 0 HB2 LYS A 3 -2.702 -3.623 -0.364 1.00 21.52 H new ATOM 0 HB3 LYS A 3 -1.138 -3.761 0.416 1.00 21.52 H new ATOM 0 HG2 LYS A 3 -0.602 -1.425 -0.333 1.00 14.13 H new ATOM 0 HG3 LYS A 3 -2.217 -1.299 -1.002 1.00 14.13 H new ATOM 0 HD2 LYS A 3 -2.289 -0.293 1.177 1.00 31.43 H new ATOM 0 HD3 LYS A 3 -3.145 -1.817 1.295 1.00 31.43 H new ATOM 0 HE2 LYS A 3 -1.785 -2.401 2.989 1.00 24.41 H new ATOM 0 HE3 LYS A 3 -0.454 -2.465 1.851 1.00 24.41 H new ATOM 0 HZ1 LYS A 3 0.039 -0.993 3.694 1.00 73.21 H new ATOM 0 HZ2 LYS A 3 -0.037 -0.106 2.248 1.00 73.21 H new ATOM 0 HZ3 LYS A 3 -1.327 -0.044 3.351 1.00 73.21 H new ATOM 64 N THR A 4 -1.095 -1.957 -3.360 1.00 71.11 N ATOM 65 CA THR A 4 -1.630 -1.183 -4.473 1.00 0.42 C ATOM 66 C THR A 4 -1.935 -2.077 -5.669 1.00 64.01 C ATOM 67 O THR A 4 -3.073 -2.175 -6.127 1.00 71.24 O ATOM 68 CB THR A 4 -0.651 -0.077 -4.909 1.00 41.54 C ATOM 69 OG1 THR A 4 0.567 -0.178 -4.164 1.00 24.41 O ATOM 70 CG2 THR A 4 -1.264 1.301 -4.704 1.00 24.43 C ATOM 0 H THR A 4 -0.219 -1.599 -2.980 1.00 71.11 H new ATOM 0 HA THR A 4 -2.554 -0.723 -4.123 1.00 0.42 H new ATOM 0 HB THR A 4 -0.439 -0.209 -5.970 1.00 41.54 H new ATOM 0 HG1 THR A 4 1.184 0.528 -4.449 1.00 24.41 H new ATOM 0 HG21 THR A 4 -0.554 2.066 -5.019 1.00 24.43 H new ATOM 0 HG22 THR A 4 -2.175 1.386 -5.296 1.00 24.43 H new ATOM 0 HG23 THR A 4 -1.503 1.440 -3.650 1.00 24.43 H new ATOM 78 N PRO A 5 -0.895 -2.747 -6.188 1.00 42.32 N ATOM 79 CA PRO A 5 -1.027 -3.647 -7.338 1.00 12.51 C ATOM 80 C PRO A 5 -1.799 -4.916 -6.995 1.00 13.14 C ATOM 81 O PRO A 5 -2.272 -5.627 -7.882 1.00 22.41 O ATOM 82 CB PRO A 5 0.423 -3.983 -7.694 1.00 40.42 C ATOM 83 CG PRO A 5 1.178 -3.797 -6.423 1.00 70.23 C ATOM 84 CD PRO A 5 0.490 -2.677 -5.693 1.00 20.45 C ATOM 0 HA PRO A 5 -1.585 -3.187 -8.154 1.00 12.51 H new ATOM 0 HB2 PRO A 5 0.514 -5.005 -8.062 1.00 40.42 H new ATOM 0 HB3 PRO A 5 0.800 -3.327 -8.478 1.00 40.42 H new ATOM 0 HG2 PRO A 5 1.173 -4.711 -5.829 1.00 70.23 H new ATOM 0 HG3 PRO A 5 2.221 -3.551 -6.621 1.00 70.23 H new ATOM 0 HD2 PRO A 5 0.538 -2.812 -4.613 1.00 20.45 H new ATOM 0 HD3 PRO A 5 0.947 -1.713 -5.914 1.00 20.45 H new ATOM 92 N THR A 6 -1.925 -5.195 -5.701 1.00 21.21 N ATOM 93 CA THR A 6 -2.639 -6.379 -5.240 1.00 71.24 C ATOM 94 C THR A 6 -4.146 -6.151 -5.251 1.00 72.14 C ATOM 95 O THR A 6 -4.921 -7.067 -5.531 1.00 51.11 O ATOM 96 CB THR A 6 -2.203 -6.781 -3.819 1.00 25.30 C ATOM 97 OG1 THR A 6 -0.795 -7.044 -3.795 1.00 32.33 O ATOM 98 CG2 THR A 6 -2.962 -8.012 -3.348 1.00 22.34 C ATOM 0 H THR A 6 -1.541 -4.616 -4.954 1.00 21.21 H new ATOM 0 HA THR A 6 -2.391 -7.186 -5.930 1.00 71.24 H new ATOM 0 HB THR A 6 -2.430 -5.955 -3.145 1.00 25.30 H new ATOM 0 HG1 THR A 6 -0.317 -6.240 -3.502 1.00 32.33 H new ATOM 0 HG21 THR A 6 -2.637 -8.277 -2.342 1.00 22.34 H new ATOM 0 HG22 THR A 6 -4.031 -7.799 -3.340 1.00 22.34 H new ATOM 0 HG23 THR A 6 -2.763 -8.843 -4.024 1.00 22.34 H new ATOM 106 N LEU A 7 -4.556 -4.925 -4.946 1.00 74.04 N ATOM 107 CA LEU A 7 -5.973 -4.576 -4.922 1.00 43.01 C ATOM 108 C LEU A 7 -6.433 -4.073 -6.287 1.00 32.44 C ATOM 109 O LEU A 7 -7.631 -3.950 -6.543 1.00 71.02 O ATOM 110 CB LEU A 7 -6.237 -3.510 -3.857 1.00 52.04 C ATOM 111 CG LEU A 7 -7.631 -3.520 -3.229 1.00 72.12 C ATOM 112 CD1 LEU A 7 -7.880 -4.833 -2.503 1.00 72.14 C ATOM 113 CD2 LEU A 7 -7.796 -2.343 -2.278 1.00 73.44 C ATOM 0 H LEU A 7 -3.928 -4.156 -4.712 1.00 74.04 H new ATOM 0 HA LEU A 7 -6.540 -5.474 -4.677 1.00 43.01 H new ATOM 0 HB2 LEU A 7 -5.501 -3.629 -3.062 1.00 52.04 H new ATOM 0 HB3 LEU A 7 -6.068 -2.530 -4.303 1.00 52.04 H new ATOM 0 HG LEU A 7 -8.368 -3.424 -4.026 1.00 72.12 H new ATOM 0 HD11 LEU A 7 -8.877 -4.822 -2.062 1.00 72.14 H new ATOM 0 HD12 LEU A 7 -7.805 -5.659 -3.210 1.00 72.14 H new ATOM 0 HD13 LEU A 7 -7.137 -4.960 -1.716 1.00 72.14 H new ATOM 0 HD21 LEU A 7 -8.794 -2.366 -1.840 1.00 73.44 H new ATOM 0 HD22 LEU A 7 -7.051 -2.408 -1.485 1.00 73.44 H new ATOM 0 HD23 LEU A 7 -7.662 -1.411 -2.826 1.00 73.44 H new ATOM 125 N LYS A 8 -5.474 -3.786 -7.160 1.00 71.52 N ATOM 126 CA LYS A 8 -5.780 -3.301 -8.501 1.00 3.35 C ATOM 127 C LYS A 8 -5.948 -4.462 -9.475 1.00 35.12 C ATOM 128 O LYS A 8 -7.030 -4.672 -10.024 1.00 34.34 O ATOM 129 CB LYS A 8 -4.672 -2.366 -8.992 1.00 23.25 C ATOM 130 CG LYS A 8 -4.950 -1.755 -10.354 1.00 35.41 C ATOM 131 CD LYS A 8 -4.277 -0.402 -10.507 1.00 0.14 C ATOM 132 CE LYS A 8 -5.071 0.516 -11.424 1.00 31.43 C ATOM 133 NZ LYS A 8 -5.082 0.021 -12.829 1.00 1.55 N ATOM 0 H LYS A 8 -4.478 -3.881 -6.963 1.00 71.52 H new ATOM 0 HA LYS A 8 -6.719 -2.750 -8.455 1.00 3.35 H new ATOM 0 HB2 LYS A 8 -4.535 -1.565 -8.265 1.00 23.25 H new ATOM 0 HB3 LYS A 8 -3.734 -2.920 -9.036 1.00 23.25 H new ATOM 0 HG2 LYS A 8 -4.596 -2.428 -11.135 1.00 35.41 H new ATOM 0 HG3 LYS A 8 -6.026 -1.645 -10.491 1.00 35.41 H new ATOM 0 HD2 LYS A 8 -4.170 0.065 -9.528 1.00 0.14 H new ATOM 0 HD3 LYS A 8 -3.272 -0.538 -10.908 1.00 0.14 H new ATOM 0 HE2 LYS A 8 -6.095 0.597 -11.059 1.00 31.43 H new ATOM 0 HE3 LYS A 8 -4.642 1.518 -11.395 1.00 31.43 H new ATOM 0 HZ1 LYS A 8 -5.633 0.673 -13.423 1.00 1.55 H new ATOM 0 HZ2 LYS A 8 -4.107 -0.032 -13.186 1.00 1.55 H new ATOM 0 HZ3 LYS A 8 -5.514 -0.924 -12.861 1.00 1.55 H new ATOM 147 N TYR A 9 -4.873 -5.214 -9.684 1.00 15.20 N ATOM 148 CA TYR A 9 -4.903 -6.354 -10.593 1.00 2.42 C ATOM 149 C TYR A 9 -5.423 -7.601 -9.886 1.00 33.15 C ATOM 150 O TYR A 9 -6.249 -8.337 -10.426 1.00 54.33 O ATOM 151 CB TYR A 9 -3.506 -6.619 -11.157 1.00 10.11 C ATOM 152 CG TYR A 9 -3.440 -6.552 -12.666 1.00 4.50 C ATOM 153 CD1 TYR A 9 -3.576 -5.340 -13.333 1.00 63.34 C ATOM 154 CD2 TYR A 9 -3.242 -7.699 -13.424 1.00 43.44 C ATOM 155 CE1 TYR A 9 -3.516 -5.274 -14.712 1.00 54.10 C ATOM 156 CE2 TYR A 9 -3.180 -7.641 -14.803 1.00 65.42 C ATOM 157 CZ TYR A 9 -3.318 -6.427 -15.442 1.00 43.14 C ATOM 158 OH TYR A 9 -3.258 -6.366 -16.816 1.00 2.12 O ATOM 0 H TYR A 9 -3.970 -5.055 -9.237 1.00 15.20 H new ATOM 0 HA TYR A 9 -5.580 -6.115 -11.413 1.00 2.42 H new ATOM 0 HB2 TYR A 9 -2.810 -5.892 -10.739 1.00 10.11 H new ATOM 0 HB3 TYR A 9 -3.172 -7.604 -10.830 1.00 10.11 H new ATOM 0 HD1 TYR A 9 -3.731 -4.435 -12.764 1.00 63.34 H new ATOM 0 HD2 TYR A 9 -3.135 -8.652 -12.927 1.00 43.44 H new ATOM 0 HE1 TYR A 9 -3.624 -4.325 -15.215 1.00 54.10 H new ATOM 0 HE2 TYR A 9 -3.024 -8.542 -15.378 1.00 65.42 H new ATOM 0 HH TYR A 9 -3.113 -7.265 -17.177 1.00 2.12 H new ATOM 168 N PHE A 10 -4.934 -7.833 -8.672 1.00 10.42 N ATOM 169 CA PHE A 10 -5.348 -8.991 -7.889 1.00 13.24 C ATOM 170 C PHE A 10 -6.613 -8.684 -7.092 1.00 20.33 C ATOM 171 O PHE A 10 -7.164 -9.556 -6.421 1.00 71.33 O ATOM 172 CB PHE A 10 -4.226 -9.420 -6.941 1.00 73.10 C ATOM 173 CG PHE A 10 -3.322 -10.471 -7.519 1.00 54.05 C ATOM 174 CD1 PHE A 10 -3.796 -11.748 -7.773 1.00 75.02 C ATOM 175 CD2 PHE A 10 -1.999 -10.182 -7.810 1.00 1.30 C ATOM 176 CE1 PHE A 10 -2.967 -12.717 -8.305 1.00 5.03 C ATOM 177 CE2 PHE A 10 -1.164 -11.147 -8.342 1.00 13.40 C ATOM 178 CZ PHE A 10 -1.649 -12.416 -8.591 1.00 12.44 C ATOM 0 H PHE A 10 -4.250 -7.234 -8.209 1.00 10.42 H new ATOM 0 HA PHE A 10 -5.563 -9.807 -8.579 1.00 13.24 H new ATOM 0 HB2 PHE A 10 -3.631 -8.546 -6.676 1.00 73.10 H new ATOM 0 HB3 PHE A 10 -4.666 -9.798 -6.018 1.00 73.10 H new ATOM 0 HD1 PHE A 10 -4.825 -11.989 -7.553 1.00 75.02 H new ATOM 0 HD2 PHE A 10 -1.615 -9.191 -7.619 1.00 1.30 H new ATOM 0 HE1 PHE A 10 -3.349 -13.709 -8.497 1.00 5.03 H new ATOM 0 HE2 PHE A 10 -0.134 -10.909 -8.563 1.00 13.40 H new ATOM 0 HZ PHE A 10 -1.000 -13.171 -9.008 1.00 12.44 H new ATOM 188 N GLY A 11 -7.067 -7.437 -7.170 1.00 72.11 N ATOM 189 CA GLY A 11 -8.263 -7.036 -6.451 1.00 64.44 C ATOM 190 C GLY A 11 -9.435 -7.960 -6.716 1.00 51.10 C ATOM 191 O GLY A 11 -10.121 -8.386 -5.788 1.00 25.04 O ATOM 0 H GLY A 11 -6.628 -6.697 -7.718 1.00 72.11 H new ATOM 0 HA2 GLY A 11 -8.052 -7.019 -5.382 1.00 64.44 H new ATOM 0 HA3 GLY A 11 -8.533 -6.020 -6.739 1.00 64.44 H new ATOM 195 N GLY A 12 -9.668 -8.269 -7.988 1.00 62.12 N ATOM 196 CA GLY A 12 -10.767 -9.145 -8.350 1.00 14.54 C ATOM 197 C GLY A 12 -10.601 -10.544 -7.792 1.00 75.30 C ATOM 198 O GLY A 12 -11.552 -11.327 -7.766 1.00 44.25 O ATOM 0 H GLY A 12 -9.115 -7.928 -8.774 1.00 62.12 H new ATOM 0 HA2 GLY A 12 -11.702 -8.720 -7.985 1.00 14.54 H new ATOM 0 HA3 GLY A 12 -10.844 -9.197 -9.436 1.00 14.54 H new ATOM 202 N PHE A 13 -9.391 -10.862 -7.345 1.00 41.04 N ATOM 203 CA PHE A 13 -9.103 -12.178 -6.788 1.00 63.30 C ATOM 204 C PHE A 13 -9.324 -12.190 -5.278 1.00 50.03 C ATOM 205 O PHE A 13 -8.786 -13.039 -4.568 1.00 54.52 O ATOM 206 CB PHE A 13 -7.663 -12.587 -7.107 1.00 51.30 C ATOM 207 CG PHE A 13 -7.505 -14.053 -7.392 1.00 50.22 C ATOM 208 CD1 PHE A 13 -8.295 -14.988 -6.742 1.00 51.55 C ATOM 209 CD2 PHE A 13 -6.567 -14.496 -8.310 1.00 61.42 C ATOM 210 CE1 PHE A 13 -8.151 -16.337 -7.003 1.00 30.25 C ATOM 211 CE2 PHE A 13 -6.419 -15.845 -8.575 1.00 5.03 C ATOM 212 CZ PHE A 13 -7.213 -16.766 -7.921 1.00 25.44 C ATOM 0 H PHE A 13 -8.594 -10.226 -7.358 1.00 41.04 H new ATOM 0 HA PHE A 13 -9.786 -12.895 -7.243 1.00 63.30 H new ATOM 0 HB2 PHE A 13 -7.315 -12.018 -7.969 1.00 51.30 H new ATOM 0 HB3 PHE A 13 -7.023 -12.317 -6.267 1.00 51.30 H new ATOM 0 HD1 PHE A 13 -9.031 -14.658 -6.024 1.00 51.55 H new ATOM 0 HD2 PHE A 13 -5.944 -13.779 -8.825 1.00 61.42 H new ATOM 0 HE1 PHE A 13 -8.772 -17.056 -6.489 1.00 30.25 H new ATOM 0 HE2 PHE A 13 -5.683 -16.178 -9.292 1.00 5.03 H new ATOM 0 HZ PHE A 13 -7.101 -17.820 -8.127 1.00 25.44 H new ATOM 222 N ASN A 14 -10.119 -11.241 -4.796 1.00 13.25 N ATOM 223 CA ASN A 14 -10.411 -11.140 -3.370 1.00 74.42 C ATOM 224 C ASN A 14 -11.744 -11.806 -3.040 1.00 21.02 C ATOM 225 O ASN A 14 -11.992 -12.189 -1.896 1.00 60.33 O ATOM 226 CB ASN A 14 -10.440 -9.673 -2.936 1.00 60.44 C ATOM 227 CG ASN A 14 -9.057 -9.053 -2.904 1.00 25.12 C ATOM 228 OD1 ASN A 14 -8.830 -7.985 -3.472 1.00 4.33 O ATOM 229 ND2 ASN A 14 -8.124 -9.723 -2.237 1.00 4.21 N ATOM 0 H ASN A 14 -10.573 -10.531 -5.371 1.00 13.25 H new ATOM 0 HA ASN A 14 -9.621 -11.657 -2.825 1.00 74.42 H new ATOM 0 HB2 ASN A 14 -11.073 -9.107 -3.619 1.00 60.44 H new ATOM 0 HB3 ASN A 14 -10.892 -9.598 -1.947 1.00 60.44 H new ATOM 0 HD21 ASN A 14 -7.174 -9.355 -2.181 1.00 4.21 H new ATOM 0 HD22 ASN A 14 -8.357 -10.605 -1.781 1.00 4.21 H new ATOM 236 N PHE A 15 -12.598 -11.941 -4.049 1.00 0.11 N ATOM 237 CA PHE A 15 -13.906 -12.560 -3.866 1.00 44.11 C ATOM 238 C PHE A 15 -13.793 -13.832 -3.031 1.00 32.00 C ATOM 239 O PHE A 15 -14.690 -14.159 -2.254 1.00 12.52 O ATOM 240 CB PHE A 15 -14.535 -12.881 -5.223 1.00 74.21 C ATOM 241 CG PHE A 15 -15.779 -12.089 -5.509 1.00 73.41 C ATOM 242 CD1 PHE A 15 -15.935 -10.811 -4.998 1.00 53.24 C ATOM 243 CD2 PHE A 15 -16.792 -12.623 -6.289 1.00 34.41 C ATOM 244 CE1 PHE A 15 -17.079 -10.081 -5.259 1.00 53.45 C ATOM 245 CE2 PHE A 15 -17.939 -11.898 -6.554 1.00 4.32 C ATOM 246 CZ PHE A 15 -18.082 -10.624 -6.039 1.00 64.11 C ATOM 0 H PHE A 15 -12.408 -11.630 -5.002 1.00 0.11 H new ATOM 0 HA PHE A 15 -14.544 -11.854 -3.335 1.00 44.11 H new ATOM 0 HB2 PHE A 15 -13.803 -12.690 -6.008 1.00 74.21 H new ATOM 0 HB3 PHE A 15 -14.774 -13.944 -5.262 1.00 74.21 H new ATOM 0 HD1 PHE A 15 -15.154 -10.380 -4.389 1.00 53.24 H new ATOM 0 HD2 PHE A 15 -16.684 -13.618 -6.695 1.00 34.41 H new ATOM 0 HE1 PHE A 15 -17.189 -9.086 -4.853 1.00 53.45 H new ATOM 0 HE2 PHE A 15 -18.722 -12.327 -7.162 1.00 4.32 H new ATOM 0 HZ PHE A 15 -18.976 -10.054 -6.246 1.00 64.11 H new ATOM 256 N SER A 16 -12.685 -14.547 -3.198 1.00 41.52 N ATOM 257 CA SER A 16 -12.456 -15.785 -2.464 1.00 21.32 C ATOM 258 C SER A 16 -12.176 -15.500 -0.991 1.00 70.24 C ATOM 259 O SER A 16 -12.569 -16.269 -0.114 1.00 53.34 O ATOM 260 CB SER A 16 -11.286 -16.558 -3.077 1.00 11.43 C ATOM 261 OG SER A 16 -11.521 -17.955 -3.037 1.00 4.40 O ATOM 0 H SER A 16 -11.932 -14.290 -3.836 1.00 41.52 H new ATOM 0 HA SER A 16 -13.359 -16.391 -2.534 1.00 21.32 H new ATOM 0 HB2 SER A 16 -11.137 -16.240 -4.109 1.00 11.43 H new ATOM 0 HB3 SER A 16 -10.369 -16.325 -2.536 1.00 11.43 H new ATOM 0 HG SER A 16 -10.760 -18.426 -3.436 1.00 4.40 H new