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= -0.285 USER MOD Single : A 6 THR OG1 : rot 58:sc= 0.298 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= -0.417 K(o=-0.42,f=-2.2) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N TRP A 2 2.198 -2.321 -1.290 1.00 33.13 N ATOM 19 CA TRP A 2 1.981 -3.713 -1.666 1.00 72.44 C ATOM 20 C TRP A 2 0.492 -4.024 -1.767 1.00 74.43 C ATOM 21 O TRP A 2 0.084 -4.928 -2.498 1.00 14.34 O ATOM 22 CB TRP A 2 2.642 -4.647 -0.651 1.00 13.22 C ATOM 23 CG TRP A 2 3.921 -5.252 -1.145 1.00 33.21 C ATOM 24 CD1 TRP A 2 4.059 -6.414 -1.850 1.00 0.31 C ATOM 25 CD2 TRP A 2 5.241 -4.727 -0.969 1.00 62.52 C ATOM 26 NE1 TRP A 2 5.386 -6.643 -2.123 1.00 41.40 N ATOM 27 CE2 TRP A 2 6.132 -5.622 -1.594 1.00 74.33 C ATOM 28 CE3 TRP A 2 5.758 -3.588 -0.347 1.00 31.13 C ATOM 29 CZ2 TRP A 2 7.508 -5.412 -1.612 1.00 52.33 C ATOM 30 CZ3 TRP A 2 7.124 -3.381 -0.365 1.00 50.31 C ATOM 31 CH2 TRP A 2 7.986 -4.288 -0.995 1.00 22.00 C ATOM 0 HA TRP A 2 2.434 -3.873 -2.644 1.00 72.44 H new ATOM 0 HB2 TRP A 2 2.841 -4.093 0.266 1.00 13.22 H new ATOM 0 HB3 TRP A 2 1.946 -5.446 -0.396 1.00 13.22 H new ATOM 0 HD1 TRP A 2 3.245 -7.058 -2.149 1.00 0.31 H new ATOM 0 HE1 TRP A 2 5.756 -7.443 -2.636 1.00 41.40 H new ATOM 0 HE3 TRP A 2 5.102 -2.882 0.139 1.00 31.13 H new ATOM 0 HZ2 TRP A 2 8.174 -6.111 -2.096 1.00 52.33 H new ATOM 0 HZ3 TRP A 2 7.534 -2.505 0.115 1.00 50.31 H new ATOM 0 HH2 TRP A 2 9.049 -4.096 -0.994 1.00 22.00 H new ATOM 42 N LYS A 3 -0.317 -3.271 -1.030 1.00 51.31 N ATOM 43 CA LYS A 3 -1.762 -3.464 -1.037 1.00 72.53 C ATOM 44 C LYS A 3 -2.381 -2.899 -2.312 1.00 4.54 C ATOM 45 O LYS A 3 -3.477 -3.292 -2.710 1.00 55.02 O ATOM 46 CB LYS A 3 -2.393 -2.798 0.188 1.00 61.53 C ATOM 47 CG LYS A 3 -2.084 -1.316 0.301 1.00 44.34 C ATOM 48 CD LYS A 3 -1.737 -0.926 1.728 1.00 43.54 C ATOM 49 CE LYS A 3 -2.922 -1.116 2.661 1.00 30.55 C ATOM 50 NZ LYS A 3 -3.460 0.184 3.148 1.00 2.12 N ATOM 0 H LYS A 3 0.004 -2.520 -0.419 1.00 51.31 H new ATOM 0 HA LYS A 3 -1.960 -4.535 -1.002 1.00 72.53 H new ATOM 0 HB2 LYS A 3 -3.474 -2.933 0.148 1.00 61.53 H new ATOM 0 HB3 LYS A 3 -2.041 -3.304 1.087 1.00 61.53 H new ATOM 0 HG2 LYS A 3 -1.253 -1.065 -0.358 1.00 44.34 H new ATOM 0 HG3 LYS A 3 -2.944 -0.737 -0.036 1.00 44.34 H new ATOM 0 HD2 LYS A 3 -0.898 -1.528 2.077 1.00 43.54 H new ATOM 0 HD3 LYS A 3 -1.415 0.115 1.754 1.00 43.54 H new ATOM 0 HE2 LYS A 3 -3.709 -1.663 2.141 1.00 30.55 H new ATOM 0 HE3 LYS A 3 -2.619 -1.725 3.513 1.00 30.55 H new ATOM 0 HZ1 LYS A 3 -4.267 0.011 3.781 1.00 2.12 H new ATOM 0 HZ2 LYS A 3 -2.717 0.695 3.666 1.00 2.12 H new ATOM 0 HZ3 LYS A 3 -3.773 0.756 2.338 1.00 2.12 H new ATOM 64 N THR A 4 -1.670 -1.973 -2.949 1.00 23.31 N ATOM 65 CA THR A 4 -2.149 -1.354 -4.178 1.00 45.31 C ATOM 66 C THR A 4 -2.451 -2.403 -5.241 1.00 75.51 C ATOM 67 O THR A 4 -3.580 -2.533 -5.716 1.00 42.14 O ATOM 68 CB THR A 4 -1.121 -0.353 -4.740 1.00 14.54 C ATOM 69 OG1 THR A 4 0.076 -0.386 -3.954 1.00 75.34 O ATOM 70 CG2 THR A 4 -1.690 1.059 -4.747 1.00 25.31 C ATOM 0 H THR A 4 -0.761 -1.636 -2.633 1.00 23.31 H new ATOM 0 HA THR A 4 -3.066 -0.821 -3.926 1.00 45.31 H new ATOM 0 HB THR A 4 -0.889 -0.641 -5.766 1.00 14.54 H new ATOM 0 HG1 THR A 4 0.725 0.252 -4.319 1.00 75.34 H new ATOM 0 HG21 THR A 4 -0.947 1.749 -5.148 1.00 25.31 H new ATOM 0 HG22 THR A 4 -2.585 1.088 -5.369 1.00 25.31 H new ATOM 0 HG23 THR A 4 -1.946 1.353 -3.729 1.00 25.31 H new ATOM 78 N PRO A 5 -1.422 -3.173 -5.624 1.00 42.03 N ATOM 79 CA PRO A 5 -1.554 -4.226 -6.635 1.00 72.50 C ATOM 80 C PRO A 5 -2.379 -5.408 -6.136 1.00 63.21 C ATOM 81 O PRO A 5 -2.719 -6.310 -6.903 1.00 2.11 O ATOM 82 CB PRO A 5 -0.107 -4.655 -6.892 1.00 53.35 C ATOM 83 CG PRO A 5 0.619 -4.309 -5.639 1.00 10.14 C ATOM 84 CD PRO A 5 -0.049 -3.074 -5.100 1.00 73.11 C ATOM 0 HA PRO A 5 -2.073 -3.873 -7.526 1.00 72.50 H new ATOM 0 HB2 PRO A 5 -0.042 -5.722 -7.105 1.00 53.35 H new ATOM 0 HB3 PRO A 5 0.314 -4.132 -7.751 1.00 53.35 H new ATOM 0 HG2 PRO A 5 0.567 -5.126 -4.920 1.00 10.14 H new ATOM 0 HG3 PRO A 5 1.675 -4.126 -5.838 1.00 10.14 H new ATOM 0 HD2 PRO A 5 -0.035 -3.053 -4.010 1.00 73.11 H new ATOM 0 HD3 PRO A 5 0.448 -2.166 -5.443 1.00 73.11 H new ATOM 92 N THR A 6 -2.698 -5.398 -4.846 1.00 34.24 N ATOM 93 CA THR A 6 -3.483 -6.469 -4.244 1.00 64.32 C ATOM 94 C THR A 6 -4.945 -6.382 -4.664 1.00 74.32 C ATOM 95 O THR A 6 -5.515 -7.349 -5.172 1.00 20.54 O ATOM 96 CB THR A 6 -3.399 -6.432 -2.707 1.00 3.34 C ATOM 97 OG1 THR A 6 -2.029 -6.427 -2.291 1.00 5.03 O ATOM 98 CG2 THR A 6 -4.115 -7.627 -2.096 1.00 51.12 C ATOM 0 H THR A 6 -2.425 -4.660 -4.197 1.00 34.24 H new ATOM 0 HA THR A 6 -3.061 -7.408 -4.601 1.00 64.32 H new ATOM 0 HB THR A 6 -3.887 -5.521 -2.361 1.00 3.34 H new ATOM 0 HG1 THR A 6 -1.570 -5.657 -2.687 1.00 5.03 H new ATOM 0 HG21 THR A 6 -4.042 -7.579 -1.010 1.00 51.12 H new ATOM 0 HG22 THR A 6 -5.164 -7.612 -2.390 1.00 51.12 H new ATOM 0 HG23 THR A 6 -3.652 -8.548 -2.450 1.00 51.12 H new ATOM 106 N LEU A 7 -5.549 -5.218 -4.451 1.00 30.32 N ATOM 107 CA LEU A 7 -6.947 -5.005 -4.808 1.00 51.55 C ATOM 108 C LEU A 7 -7.070 -4.476 -6.234 1.00 62.21 C ATOM 109 O LEU A 7 -8.159 -4.452 -6.808 1.00 30.44 O ATOM 110 CB LEU A 7 -7.600 -4.025 -3.832 1.00 21.15 C ATOM 111 CG LEU A 7 -8.746 -4.583 -2.987 1.00 53.14 C ATOM 112 CD1 LEU A 7 -8.231 -5.632 -2.014 1.00 73.13 C ATOM 113 CD2 LEU A 7 -9.453 -3.461 -2.240 1.00 74.45 C ATOM 0 H LEU A 7 -5.092 -4.407 -4.033 1.00 30.32 H new ATOM 0 HA LEU A 7 -7.461 -5.964 -4.749 1.00 51.55 H new ATOM 0 HB2 LEU A 7 -6.830 -3.646 -3.160 1.00 21.15 H new ATOM 0 HB3 LEU A 7 -7.975 -3.173 -4.400 1.00 21.15 H new ATOM 0 HG LEU A 7 -9.465 -5.058 -3.654 1.00 53.14 H new ATOM 0 HD11 LEU A 7 -9.061 -6.017 -1.422 1.00 73.13 H new ATOM 0 HD12 LEU A 7 -7.772 -6.449 -2.570 1.00 73.13 H new ATOM 0 HD13 LEU A 7 -7.491 -5.182 -1.352 1.00 73.13 H new ATOM 0 HD21 LEU A 7 -10.266 -3.876 -1.644 1.00 74.45 H new ATOM 0 HD22 LEU A 7 -8.743 -2.957 -1.584 1.00 74.45 H new ATOM 0 HD23 LEU A 7 -9.857 -2.745 -2.956 1.00 74.45 H new ATOM 125 N LYS A 8 -5.945 -4.055 -6.802 1.00 40.03 N ATOM 126 CA LYS A 8 -5.924 -3.530 -8.162 1.00 72.15 C ATOM 127 C LYS A 8 -6.025 -4.659 -9.183 1.00 21.20 C ATOM 128 O LYS A 8 -6.997 -4.745 -9.934 1.00 45.04 O ATOM 129 CB LYS A 8 -4.645 -2.725 -8.401 1.00 64.31 C ATOM 130 CG LYS A 8 -4.553 -2.128 -9.794 1.00 42.24 C ATOM 131 CD LYS A 8 -4.281 -0.634 -9.744 1.00 10.33 C ATOM 132 CE LYS A 8 -4.906 0.087 -10.928 1.00 51.12 C ATOM 133 NZ LYS A 8 -4.503 1.520 -10.981 1.00 71.23 N ATOM 0 H LYS A 8 -5.035 -4.067 -6.341 1.00 40.03 H new ATOM 0 HA LYS A 8 -6.786 -2.875 -8.285 1.00 72.15 H new ATOM 0 HB2 LYS A 8 -4.589 -1.922 -7.666 1.00 64.31 H new ATOM 0 HB3 LYS A 8 -3.783 -3.371 -8.234 1.00 64.31 H new ATOM 0 HG2 LYS A 8 -3.759 -2.625 -10.352 1.00 42.24 H new ATOM 0 HG3 LYS A 8 -5.483 -2.312 -10.332 1.00 42.24 H new ATOM 0 HD2 LYS A 8 -4.677 -0.222 -8.816 1.00 10.33 H new ATOM 0 HD3 LYS A 8 -3.205 -0.459 -9.737 1.00 10.33 H new ATOM 0 HE2 LYS A 8 -4.609 -0.408 -11.853 1.00 51.12 H new ATOM 0 HE3 LYS A 8 -5.992 0.017 -10.864 1.00 51.12 H new ATOM 0 HZ1 LYS A 8 -4.950 1.976 -11.802 1.00 71.23 H new ATOM 0 HZ2 LYS A 8 -4.809 1.999 -10.110 1.00 71.23 H new ATOM 0 HZ3 LYS A 8 -3.469 1.587 -11.068 1.00 71.23 H new ATOM 147 N TYR A 9 -5.017 -5.524 -9.203 1.00 44.43 N ATOM 148 CA TYR A 9 -4.992 -6.647 -10.132 1.00 65.13 C ATOM 149 C TYR A 9 -5.532 -7.912 -9.472 1.00 65.11 C ATOM 150 O TYR A 9 -6.322 -8.647 -10.065 1.00 2.02 O ATOM 151 CB TYR A 9 -3.567 -6.889 -10.635 1.00 12.12 C ATOM 152 CG TYR A 9 -3.435 -6.815 -12.139 1.00 51.12 C ATOM 153 CD1 TYR A 9 -3.522 -5.598 -12.805 1.00 34.23 C ATOM 154 CD2 TYR A 9 -3.224 -7.961 -12.895 1.00 70.22 C ATOM 155 CE1 TYR A 9 -3.403 -5.526 -14.179 1.00 51.41 C ATOM 156 CE2 TYR A 9 -3.102 -7.898 -14.270 1.00 0.13 C ATOM 157 CZ TYR A 9 -3.192 -6.678 -14.907 1.00 74.11 C ATOM 158 OH TYR A 9 -3.073 -6.611 -16.276 1.00 62.03 O ATOM 0 H TYR A 9 -4.206 -5.469 -8.586 1.00 44.43 H new ATOM 0 HA TYR A 9 -5.632 -6.399 -10.979 1.00 65.13 H new ATOM 0 HB2 TYR A 9 -2.902 -6.153 -10.184 1.00 12.12 H new ATOM 0 HB3 TYR A 9 -3.233 -7.870 -10.297 1.00 12.12 H new ATOM 0 HD1 TYR A 9 -3.685 -4.693 -12.238 1.00 34.23 H new ATOM 0 HD2 TYR A 9 -3.154 -8.918 -12.399 1.00 70.22 H new ATOM 0 HE1 TYR A 9 -3.475 -4.572 -14.681 1.00 51.41 H new ATOM 0 HE2 TYR A 9 -2.937 -8.799 -14.843 1.00 0.13 H new ATOM 0 HH TYR A 9 -2.927 -7.511 -16.636 1.00 62.03 H new ATOM 168 N PHE A 10 -5.099 -8.159 -8.240 1.00 72.21 N ATOM 169 CA PHE A 10 -5.538 -9.335 -7.497 1.00 61.14 C ATOM 170 C PHE A 10 -6.909 -9.102 -6.870 1.00 52.20 C ATOM 171 O PHE A 10 -7.487 -10.002 -6.262 1.00 50.30 O ATOM 172 CB PHE A 10 -4.520 -9.687 -6.410 1.00 53.23 C ATOM 173 CG PHE A 10 -3.703 -10.907 -6.726 1.00 52.11 C ATOM 174 CD1 PHE A 10 -4.220 -12.176 -6.519 1.00 2.43 C ATOM 175 CD2 PHE A 10 -2.418 -10.785 -7.230 1.00 12.11 C ATOM 176 CE1 PHE A 10 -3.471 -13.301 -6.809 1.00 3.54 C ATOM 177 CE2 PHE A 10 -1.665 -11.906 -7.522 1.00 63.01 C ATOM 178 CZ PHE A 10 -2.191 -13.165 -7.310 1.00 70.30 C ATOM 0 H PHE A 10 -4.445 -7.561 -7.735 1.00 72.21 H new ATOM 0 HA PHE A 10 -5.615 -10.168 -8.196 1.00 61.14 H new ATOM 0 HB2 PHE A 10 -3.851 -8.840 -6.262 1.00 53.23 H new ATOM 0 HB3 PHE A 10 -5.046 -9.846 -5.469 1.00 53.23 H new ATOM 0 HD1 PHE A 10 -5.220 -12.287 -6.126 1.00 2.43 H new ATOM 0 HD2 PHE A 10 -2.001 -9.803 -7.396 1.00 12.11 H new ATOM 0 HE1 PHE A 10 -3.886 -14.284 -6.644 1.00 3.54 H new ATOM 0 HE2 PHE A 10 -0.665 -11.798 -7.916 1.00 63.01 H new ATOM 0 HZ PHE A 10 -1.602 -14.042 -7.536 1.00 70.30 H new ATOM 188 N GLY A 11 -7.424 -7.885 -7.022 1.00 60.33 N ATOM 189 CA GLY A 11 -8.722 -7.554 -6.465 1.00 74.22 C ATOM 190 C GLY A 11 -9.791 -8.558 -6.849 1.00 31.53 C ATOM 191 O GLY A 11 -10.369 -9.220 -5.987 1.00 55.54 O ATOM 0 H GLY A 11 -6.965 -7.123 -7.521 1.00 60.33 H new ATOM 0 HA2 GLY A 11 -8.646 -7.506 -5.379 1.00 74.22 H new ATOM 0 HA3 GLY A 11 -9.019 -6.563 -6.808 1.00 74.22 H new ATOM 195 N GLY A 12 -10.056 -8.672 -8.147 1.00 24.51 N ATOM 196 CA GLY A 12 -11.063 -9.604 -8.620 1.00 1.03 C ATOM 197 C GLY A 12 -10.809 -11.022 -8.147 1.00 41.31 C ATOM 198 O GLY A 12 -11.733 -11.831 -8.063 1.00 51.14 O ATOM 0 H GLY A 12 -9.591 -8.135 -8.879 1.00 24.51 H new ATOM 0 HA2 GLY A 12 -12.045 -9.280 -8.275 1.00 1.03 H new ATOM 0 HA3 GLY A 12 -11.087 -9.587 -9.710 1.00 1.03 H new ATOM 202 N PHE A 13 -9.552 -11.325 -7.839 1.00 13.22 N ATOM 203 CA PHE A 13 -9.179 -12.656 -7.375 1.00 2.23 C ATOM 204 C PHE A 13 -9.461 -12.811 -5.883 1.00 42.22 C ATOM 205 O PHE A 13 -9.797 -13.897 -5.414 1.00 73.10 O ATOM 206 CB PHE A 13 -7.698 -12.920 -7.655 1.00 50.14 C ATOM 207 CG PHE A 13 -7.286 -14.344 -7.412 1.00 55.22 C ATOM 208 CD1 PHE A 13 -7.258 -14.861 -6.127 1.00 53.20 C ATOM 209 CD2 PHE A 13 -6.927 -15.165 -8.469 1.00 32.13 C ATOM 210 CE1 PHE A 13 -6.880 -16.171 -5.900 1.00 15.23 C ATOM 211 CE2 PHE A 13 -6.549 -16.476 -8.248 1.00 1.14 C ATOM 212 CZ PHE A 13 -6.524 -16.979 -6.961 1.00 53.04 C ATOM 0 H PHE A 13 -8.775 -10.667 -7.902 1.00 13.22 H new ATOM 0 HA PHE A 13 -9.781 -13.385 -7.918 1.00 2.23 H new ATOM 0 HB2 PHE A 13 -7.480 -12.659 -8.691 1.00 50.14 H new ATOM 0 HB3 PHE A 13 -7.095 -12.264 -7.027 1.00 50.14 H new ATOM 0 HD1 PHE A 13 -7.535 -14.233 -5.293 1.00 53.20 H new ATOM 0 HD2 PHE A 13 -6.943 -14.776 -9.476 1.00 32.13 H new ATOM 0 HE1 PHE A 13 -6.863 -16.562 -4.893 1.00 15.23 H new ATOM 0 HE2 PHE A 13 -6.273 -17.107 -9.080 1.00 1.14 H new ATOM 0 HZ PHE A 13 -6.226 -18.002 -6.786 1.00 53.04 H new ATOM 222 N ASN A 14 -9.320 -11.716 -5.143 1.00 51.45 N ATOM 223 CA ASN A 14 -9.558 -11.729 -3.705 1.00 33.13 C ATOM 224 C ASN A 14 -11.036 -11.956 -3.400 1.00 61.12 C ATOM 225 O ASN A 14 -11.420 -12.156 -2.247 1.00 42.45 O ATOM 226 CB ASN A 14 -9.093 -10.414 -3.077 1.00 41.43 C ATOM 227 CG ASN A 14 -7.586 -10.253 -3.122 1.00 24.22 C ATOM 228 OD1 ASN A 14 -7.065 -9.354 -3.782 1.00 11.43 O ATOM 229 ND2 ASN A 14 -6.877 -11.128 -2.418 1.00 3.24 N ATOM 0 H ASN A 14 -9.042 -10.808 -5.516 1.00 51.45 H new ATOM 0 HA ASN A 14 -8.986 -12.551 -3.275 1.00 33.13 H new ATOM 0 HB2 ASN A 14 -9.561 -9.580 -3.600 1.00 41.43 H new ATOM 0 HB3 ASN A 14 -9.430 -10.370 -2.041 1.00 41.43 H new ATOM 0 HD21 ASN A 14 -5.859 -11.071 -2.410 1.00 3.24 H new ATOM 0 HD22 ASN A 14 -7.351 -11.857 -1.885 1.00 3.24 H new ATOM 236 N PHE A 15 -11.861 -11.925 -4.442 1.00 3.43 N ATOM 237 CA PHE A 15 -13.297 -12.126 -4.286 1.00 65.52 C ATOM 238 C PHE A 15 -13.583 -13.281 -3.330 1.00 51.23 C ATOM 239 O PHE A 15 -14.579 -13.269 -2.607 1.00 20.22 O ATOM 240 CB PHE A 15 -13.944 -12.402 -5.645 1.00 14.43 C ATOM 241 CG PHE A 15 -14.908 -11.333 -6.077 1.00 22.32 C ATOM 242 CD1 PHE A 15 -14.722 -10.016 -5.689 1.00 63.23 C ATOM 243 CD2 PHE A 15 -16.000 -11.646 -6.870 1.00 62.52 C ATOM 244 CE1 PHE A 15 -15.606 -9.031 -6.085 1.00 51.45 C ATOM 245 CE2 PHE A 15 -16.887 -10.665 -7.270 1.00 32.23 C ATOM 246 CZ PHE A 15 -16.691 -9.356 -6.876 1.00 1.11 C ATOM 0 H PHE A 15 -11.560 -11.763 -5.403 1.00 3.43 H new ATOM 0 HA PHE A 15 -13.724 -11.215 -3.866 1.00 65.52 H new ATOM 0 HB2 PHE A 15 -13.162 -12.501 -6.398 1.00 14.43 H new ATOM 0 HB3 PHE A 15 -14.468 -13.357 -5.602 1.00 14.43 H new ATOM 0 HD1 PHE A 15 -13.876 -9.756 -5.070 1.00 63.23 H new ATOM 0 HD2 PHE A 15 -16.160 -12.668 -7.179 1.00 62.52 H new ATOM 0 HE1 PHE A 15 -15.449 -8.008 -5.777 1.00 51.45 H new ATOM 0 HE2 PHE A 15 -17.733 -10.922 -7.890 1.00 32.23 H new ATOM 0 HZ PHE A 15 -17.384 -8.588 -7.186 1.00 1.11 H new ATOM 256 N SER A 16 -12.703 -14.277 -3.334 1.00 1.30 N ATOM 257 CA SER A 16 -12.863 -15.441 -2.471 1.00 64.30 C ATOM 258 C SER A 16 -12.547 -15.090 -1.020 1.00 53.33 C ATOM 259 O SER A 16 -13.175 -15.605 -0.096 1.00 22.42 O ATOM 260 CB SER A 16 -11.954 -16.579 -2.941 1.00 32.11 C ATOM 261 OG SER A 16 -12.240 -17.780 -2.245 1.00 61.23 O ATOM 0 H SER A 16 -11.872 -14.301 -3.925 1.00 1.30 H new ATOM 0 HA SER A 16 -13.902 -15.766 -2.530 1.00 64.30 H new ATOM 0 HB2 SER A 16 -12.085 -16.735 -4.012 1.00 32.11 H new ATOM 0 HB3 SER A 16 -10.911 -16.304 -2.785 1.00 32.11 H new ATOM 0 HG SER A 16 -11.647 -18.492 -2.564 1.00 61.23 H new