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 140:sc= -0.258 USER MOD Single : A 6 THR OG1 : rot 77: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= -0.413 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 1.903 -2.417 -1.178 1.00 32.45 N ATOM 19 CA TRP A 2 1.783 -3.759 -1.736 1.00 64.52 C ATOM 20 C TRP A 2 0.320 -4.172 -1.853 1.00 23.32 C ATOM 21 O TRP A 2 -0.037 -4.998 -2.693 1.00 32.31 O ATOM 22 CB TRP A 2 2.542 -4.765 -0.868 1.00 42.33 C ATOM 23 CG TRP A 2 3.827 -5.231 -1.484 1.00 53.33 C ATOM 24 CD1 TRP A 2 3.967 -5.993 -2.609 1.00 2.31 C ATOM 25 CD2 TRP A 2 5.151 -4.966 -1.008 1.00 72.24 C ATOM 26 NE1 TRP A 2 5.299 -6.218 -2.861 1.00 1.03 N ATOM 27 CE2 TRP A 2 6.046 -5.598 -1.894 1.00 33.11 C ATOM 28 CE3 TRP A 2 5.668 -4.256 0.078 1.00 13.42 C ATOM 29 CZ2 TRP A 2 7.426 -5.540 -1.723 1.00 64.34 C ATOM 30 CZ3 TRP A 2 7.038 -4.199 0.246 1.00 22.51 C ATOM 31 CH2 TRP A 2 7.905 -4.838 -0.651 1.00 51.20 C ATOM 0 HA TRP A 2 2.219 -3.750 -2.735 1.00 64.52 H new ATOM 0 HB2 TRP A 2 2.755 -4.311 0.100 1.00 42.33 H new ATOM 0 HB3 TRP A 2 1.903 -5.628 -0.681 1.00 42.33 H new ATOM 0 HD1 TRP A 2 3.151 -6.364 -3.212 1.00 2.31 H new ATOM 0 HE1 TRP A 2 5.671 -6.759 -3.641 1.00 1.03 H new ATOM 0 HE3 TRP A 2 5.008 -3.760 0.774 1.00 13.42 H new ATOM 0 HZ2 TRP A 2 8.096 -6.032 -2.413 1.00 64.34 H new ATOM 0 HZ3 TRP A 2 7.448 -3.653 1.083 1.00 22.51 H new ATOM 0 HH2 TRP A 2 8.971 -4.775 -0.493 1.00 51.20 H new ATOM 42 N LYS A 3 -0.523 -3.593 -1.005 1.00 41.32 N ATOM 43 CA LYS A 3 -1.948 -3.899 -1.014 1.00 34.02 C ATOM 44 C LYS A 3 -2.653 -3.176 -2.157 1.00 73.43 C ATOM 45 O LYS A 3 -3.693 -3.625 -2.643 1.00 4.33 O ATOM 46 CB LYS A 3 -2.584 -3.505 0.321 1.00 2.34 C ATOM 47 CG LYS A 3 -2.524 -2.014 0.607 1.00 62.21 C ATOM 48 CD LYS A 3 -2.349 -1.737 2.091 1.00 70.23 C ATOM 49 CE LYS A 3 -2.027 -0.274 2.350 1.00 3.44 C ATOM 50 NZ LYS A 3 -3.250 0.517 2.663 1.00 25.43 N ATOM 0 H LYS A 3 -0.243 -2.909 -0.302 1.00 41.32 H new ATOM 0 HA LYS A 3 -2.062 -4.973 -1.161 1.00 34.02 H new ATOM 0 HB2 LYS A 3 -3.626 -3.826 0.326 1.00 2.34 H new ATOM 0 HB3 LYS A 3 -2.081 -4.041 1.126 1.00 2.34 H new ATOM 0 HG2 LYS A 3 -1.697 -1.569 0.053 1.00 62.21 H new ATOM 0 HG3 LYS A 3 -3.438 -1.538 0.252 1.00 62.21 H new ATOM 0 HD2 LYS A 3 -3.260 -2.010 2.623 1.00 70.23 H new ATOM 0 HD3 LYS A 3 -1.549 -2.362 2.487 1.00 70.23 H new ATOM 0 HE2 LYS A 3 -1.324 -0.198 3.179 1.00 3.44 H new ATOM 0 HE3 LYS A 3 -1.535 0.150 1.475 1.00 3.44 H new ATOM 0 HZ1 LYS A 3 -2.988 1.509 2.833 1.00 25.43 H new ATOM 0 HZ2 LYS A 3 -3.911 0.466 1.862 1.00 25.43 H new ATOM 0 HZ3 LYS A 3 -3.706 0.129 3.513 1.00 25.43 H new ATOM 64 N THR A 4 -2.081 -2.055 -2.585 1.00 62.44 N ATOM 65 CA THR A 4 -2.654 -1.271 -3.672 1.00 21.11 C ATOM 66 C THR A 4 -2.930 -2.142 -4.892 1.00 51.13 C ATOM 67 O THR A 4 -4.067 -2.273 -5.347 1.00 44.32 O ATOM 68 CB THR A 4 -1.723 -0.114 -4.081 1.00 53.11 C ATOM 69 OG1 THR A 4 -0.503 -0.179 -3.335 1.00 30.24 O ATOM 70 CG2 THR A 4 -2.396 1.230 -3.847 1.00 2.25 C ATOM 0 H THR A 4 -1.221 -1.670 -2.195 1.00 62.44 H new ATOM 0 HA THR A 4 -3.593 -0.859 -3.304 1.00 21.11 H new ATOM 0 HB THR A 4 -1.503 -0.212 -5.144 1.00 53.11 H new ATOM 0 HG1 THR A 4 0.251 0.040 -3.921 1.00 30.24 H new ATOM 0 HG21 THR A 4 -1.720 2.032 -4.143 1.00 2.25 H new ATOM 0 HG22 THR A 4 -3.309 1.288 -4.440 1.00 2.25 H new ATOM 0 HG23 THR A 4 -2.642 1.335 -2.790 1.00 2.25 H new ATOM 78 N PRO A 5 -1.868 -2.753 -5.437 1.00 25.35 N ATOM 79 CA PRO A 5 -1.971 -3.624 -6.611 1.00 50.14 C ATOM 80 C PRO A 5 -2.689 -4.933 -6.302 1.00 1.05 C ATOM 81 O PRO A 5 -3.128 -5.643 -7.207 1.00 40.53 O ATOM 82 CB PRO A 5 -0.511 -3.890 -6.985 1.00 62.23 C ATOM 83 CG PRO A 5 0.244 -3.712 -5.714 1.00 5.53 C ATOM 84 CD PRO A 5 -0.483 -2.642 -4.947 1.00 33.45 C ATOM 0 HA PRO A 5 -2.553 -3.163 -7.409 1.00 50.14 H new ATOM 0 HB2 PRO A 5 -0.382 -4.896 -7.385 1.00 62.23 H new ATOM 0 HB3 PRO A 5 -0.166 -3.196 -7.751 1.00 62.23 H new ATOM 0 HG2 PRO A 5 0.279 -4.643 -5.148 1.00 5.53 H new ATOM 0 HG3 PRO A 5 1.275 -3.419 -5.910 1.00 5.53 H new ATOM 0 HD2 PRO A 5 -0.423 -2.807 -3.871 1.00 33.45 H new ATOM 0 HD3 PRO A 5 -0.066 -1.654 -5.142 1.00 33.45 H new ATOM 92 N THR A 6 -2.806 -5.248 -5.015 1.00 61.53 N ATOM 93 CA THR A 6 -3.470 -6.473 -4.586 1.00 1.31 C ATOM 94 C THR A 6 -4.978 -6.382 -4.792 1.00 45.15 C ATOM 95 O THR A 6 -5.627 -7.369 -5.141 1.00 53.42 O ATOM 96 CB THR A 6 -3.184 -6.777 -3.103 1.00 43.33 C ATOM 97 OG1 THR A 6 -1.774 -6.923 -2.896 1.00 53.43 O ATOM 98 CG2 THR A 6 -3.900 -8.044 -2.663 1.00 20.42 C ATOM 0 H THR A 6 -2.450 -4.672 -4.252 1.00 61.53 H new ATOM 0 HA THR A 6 -3.070 -7.281 -5.199 1.00 1.31 H new ATOM 0 HB THR A 6 -3.554 -5.944 -2.506 1.00 43.33 H new ATOM 0 HG1 THR A 6 -1.351 -6.039 -2.891 1.00 53.43 H new ATOM 0 HG21 THR A 6 -3.683 -8.238 -1.613 1.00 20.42 H new ATOM 0 HG22 THR A 6 -4.975 -7.919 -2.795 1.00 20.42 H new ATOM 0 HG23 THR A 6 -3.556 -8.884 -3.266 1.00 20.42 H new ATOM 106 N LEU A 7 -5.529 -5.193 -4.576 1.00 41.10 N ATOM 107 CA LEU A 7 -6.962 -4.973 -4.739 1.00 42.14 C ATOM 108 C LEU A 7 -7.286 -4.534 -6.164 1.00 14.23 C ATOM 109 O LEU A 7 -8.447 -4.531 -6.575 1.00 42.20 O ATOM 110 CB LEU A 7 -7.453 -3.920 -3.745 1.00 2.25 C ATOM 111 CG LEU A 7 -7.126 -2.466 -4.090 1.00 35.40 C ATOM 112 CD1 LEU A 7 -8.377 -1.734 -4.551 1.00 43.24 C ATOM 113 CD2 LEU A 7 -6.503 -1.761 -2.894 1.00 54.02 C ATOM 0 H LEU A 7 -5.006 -4.366 -4.288 1.00 41.10 H new ATOM 0 HA LEU A 7 -7.474 -5.915 -4.543 1.00 42.14 H new ATOM 0 HB2 LEU A 7 -8.535 -4.015 -3.650 1.00 2.25 H new ATOM 0 HB3 LEU A 7 -7.026 -4.145 -2.768 1.00 2.25 H new ATOM 0 HG LEU A 7 -6.404 -2.459 -4.906 1.00 35.40 H new ATOM 0 HD11 LEU A 7 -8.126 -0.701 -4.792 1.00 43.24 H new ATOM 0 HD12 LEU A 7 -8.781 -2.226 -5.436 1.00 43.24 H new ATOM 0 HD13 LEU A 7 -9.122 -1.750 -3.755 1.00 43.24 H new ATOM 0 HD21 LEU A 7 -6.277 -0.728 -3.158 1.00 54.02 H new ATOM 0 HD22 LEU A 7 -7.202 -1.777 -2.057 1.00 54.02 H new ATOM 0 HD23 LEU A 7 -5.583 -2.272 -2.609 1.00 54.02 H new ATOM 125 N LYS A 8 -6.253 -4.165 -6.914 1.00 33.35 N ATOM 126 CA LYS A 8 -6.426 -3.728 -8.294 1.00 14.55 C ATOM 127 C LYS A 8 -6.352 -4.911 -9.253 1.00 42.11 C ATOM 128 O LYS A 8 -7.327 -5.235 -9.931 1.00 34.54 O ATOM 129 CB LYS A 8 -5.360 -2.693 -8.660 1.00 12.55 C ATOM 130 CG LYS A 8 -5.726 -1.842 -9.864 1.00 12.05 C ATOM 131 CD LYS A 8 -6.383 -0.537 -9.446 1.00 20.15 C ATOM 132 CE LYS A 8 -6.266 0.519 -10.534 1.00 15.23 C ATOM 133 NZ LYS A 8 -4.969 1.246 -10.464 1.00 42.42 N ATOM 0 H LYS A 8 -5.286 -4.160 -6.589 1.00 33.35 H new ATOM 0 HA LYS A 8 -7.412 -3.272 -8.384 1.00 14.55 H new ATOM 0 HB2 LYS A 8 -5.189 -2.041 -7.803 1.00 12.55 H new ATOM 0 HB3 LYS A 8 -4.420 -3.207 -8.861 1.00 12.55 H new ATOM 0 HG2 LYS A 8 -4.829 -1.629 -10.446 1.00 12.05 H new ATOM 0 HG3 LYS A 8 -6.402 -2.399 -10.513 1.00 12.05 H new ATOM 0 HD2 LYS A 8 -7.435 -0.714 -9.221 1.00 20.15 H new ATOM 0 HD3 LYS A 8 -5.918 -0.171 -8.531 1.00 20.15 H new ATOM 0 HE2 LYS A 8 -6.365 0.046 -11.511 1.00 15.23 H new ATOM 0 HE3 LYS A 8 -7.087 1.230 -10.439 1.00 15.23 H new ATOM 0 HZ1 LYS A 8 -4.928 1.957 -11.222 1.00 42.42 H new ATOM 0 HZ2 LYS A 8 -4.885 1.718 -9.541 1.00 42.42 H new ATOM 0 HZ3 LYS A 8 -4.186 0.571 -10.580 1.00 42.42 H new ATOM 147 N TYR A 9 -5.190 -5.552 -9.305 1.00 22.32 N ATOM 148 CA TYR A 9 -4.988 -6.699 -10.182 1.00 73.22 C ATOM 149 C TYR A 9 -5.479 -7.984 -9.521 1.00 41.31 C ATOM 150 O TYR A 9 -6.149 -8.803 -10.150 1.00 54.41 O ATOM 151 CB TYR A 9 -3.509 -6.834 -10.549 1.00 13.13 C ATOM 152 CG TYR A 9 -3.248 -6.790 -12.037 1.00 41.33 C ATOM 153 CD1 TYR A 9 -3.400 -5.610 -12.755 1.00 14.22 C ATOM 154 CD2 TYR A 9 -2.847 -7.928 -12.726 1.00 74.11 C ATOM 155 CE1 TYR A 9 -3.163 -5.565 -14.115 1.00 34.21 C ATOM 156 CE2 TYR A 9 -2.607 -7.892 -14.086 1.00 23.50 C ATOM 157 CZ TYR A 9 -2.767 -6.709 -14.776 1.00 4.10 C ATOM 158 OH TYR A 9 -2.528 -6.668 -16.131 1.00 31.34 O ATOM 0 H TYR A 9 -4.373 -5.297 -8.750 1.00 22.32 H new ATOM 0 HA TYR A 9 -5.567 -6.535 -11.091 1.00 73.22 H new ATOM 0 HB2 TYR A 9 -2.949 -6.033 -10.067 1.00 13.13 H new ATOM 0 HB3 TYR A 9 -3.129 -7.774 -10.150 1.00 13.13 H new ATOM 0 HD1 TYR A 9 -3.709 -4.712 -12.240 1.00 14.22 H new ATOM 0 HD2 TYR A 9 -2.721 -8.857 -12.189 1.00 74.11 H new ATOM 0 HE1 TYR A 9 -3.287 -4.639 -14.658 1.00 34.21 H new ATOM 0 HE2 TYR A 9 -2.296 -8.786 -14.606 1.00 23.50 H new ATOM 0 HH TYR A 9 -2.256 -7.557 -16.442 1.00 31.34 H new ATOM 168 N PHE A 10 -5.140 -8.153 -8.247 1.00 50.53 N ATOM 169 CA PHE A 10 -5.545 -9.337 -7.499 1.00 1.20 C ATOM 170 C PHE A 10 -6.928 -9.145 -6.883 1.00 43.31 C ATOM 171 O PHE A 10 -7.480 -10.059 -6.272 1.00 42.33 O ATOM 172 CB PHE A 10 -4.524 -9.647 -6.402 1.00 12.40 C ATOM 173 CG PHE A 10 -3.609 -10.789 -6.740 1.00 34.04 C ATOM 174 CD1 PHE A 10 -3.998 -12.098 -6.503 1.00 41.05 C ATOM 175 CD2 PHE A 10 -2.361 -10.554 -7.294 1.00 34.24 C ATOM 176 CE1 PHE A 10 -3.158 -13.151 -6.813 1.00 3.25 C ATOM 177 CE2 PHE A 10 -1.517 -11.603 -7.605 1.00 60.22 C ATOM 178 CZ PHE A 10 -1.916 -12.903 -7.365 1.00 72.32 C ATOM 0 H PHE A 10 -4.586 -7.485 -7.711 1.00 50.53 H new ATOM 0 HA PHE A 10 -5.589 -10.177 -8.193 1.00 1.20 H new ATOM 0 HB2 PHE A 10 -3.925 -8.756 -6.212 1.00 12.40 H new ATOM 0 HB3 PHE A 10 -5.054 -9.878 -5.478 1.00 12.40 H new ATOM 0 HD1 PHE A 10 -4.968 -12.297 -6.072 1.00 41.05 H new ATOM 0 HD2 PHE A 10 -2.044 -9.539 -7.485 1.00 34.24 H new ATOM 0 HE1 PHE A 10 -3.472 -14.167 -6.624 1.00 3.25 H new ATOM 0 HE2 PHE A 10 -0.546 -11.406 -8.035 1.00 60.22 H new ATOM 0 HZ PHE A 10 -1.258 -13.724 -7.608 1.00 72.32 H new ATOM 188 N GLY A 11 -7.482 -7.947 -7.048 1.00 64.14 N ATOM 189 CA GLY A 11 -8.794 -7.655 -6.503 1.00 73.30 C ATOM 190 C GLY A 11 -9.824 -8.701 -6.880 1.00 75.41 C ATOM 191 O GLY A 11 -10.383 -9.373 -6.014 1.00 61.40 O ATOM 0 H GLY A 11 -7.045 -7.174 -7.550 1.00 64.14 H new ATOM 0 HA2 GLY A 11 -8.727 -7.591 -5.417 1.00 73.30 H new ATOM 0 HA3 GLY A 11 -9.124 -6.679 -6.860 1.00 73.30 H new ATOM 195 N GLY A 12 -10.079 -8.839 -8.178 1.00 45.01 N ATOM 196 CA GLY A 12 -11.050 -9.811 -8.645 1.00 25.21 C ATOM 197 C GLY A 12 -10.747 -11.214 -8.156 1.00 43.33 C ATOM 198 O GLY A 12 -11.642 -12.055 -8.067 1.00 4.42 O ATOM 0 H GLY A 12 -9.630 -8.295 -8.914 1.00 45.01 H new ATOM 0 HA2 GLY A 12 -12.044 -9.518 -8.307 1.00 25.21 H new ATOM 0 HA3 GLY A 12 -11.070 -9.806 -9.735 1.00 25.21 H new ATOM 202 N PHE A 13 -9.481 -11.468 -7.841 1.00 32.35 N ATOM 203 CA PHE A 13 -9.062 -12.780 -7.361 1.00 21.01 C ATOM 204 C PHE A 13 -9.348 -12.931 -5.870 1.00 4.34 C ATOM 205 O PHE A 13 -9.646 -14.024 -5.391 1.00 63.24 O ATOM 206 CB PHE A 13 -7.571 -12.992 -7.630 1.00 63.20 C ATOM 207 CG PHE A 13 -7.108 -14.396 -7.366 1.00 62.51 C ATOM 208 CD1 PHE A 13 -7.067 -14.895 -6.074 1.00 71.31 C ATOM 209 CD2 PHE A 13 -6.713 -15.218 -8.410 1.00 2.50 C ATOM 210 CE1 PHE A 13 -6.642 -16.187 -5.828 1.00 20.23 C ATOM 211 CE2 PHE A 13 -6.287 -16.510 -8.170 1.00 33.33 C ATOM 212 CZ PHE A 13 -6.251 -16.995 -6.877 1.00 24.40 C ATOM 0 H PHE A 13 -8.728 -10.783 -7.909 1.00 32.35 H new ATOM 0 HA PHE A 13 -9.633 -13.536 -7.900 1.00 21.01 H new ATOM 0 HB2 PHE A 13 -7.357 -12.737 -8.668 1.00 63.20 H new ATOM 0 HB3 PHE A 13 -6.997 -12.305 -7.008 1.00 63.20 H new ATOM 0 HD1 PHE A 13 -7.371 -14.267 -5.249 1.00 71.31 H new ATOM 0 HD2 PHE A 13 -6.739 -14.844 -9.423 1.00 2.50 H new ATOM 0 HE1 PHE A 13 -6.616 -16.564 -4.816 1.00 20.23 H new ATOM 0 HE2 PHE A 13 -5.982 -17.140 -8.992 1.00 33.33 H new ATOM 0 HZ PHE A 13 -5.918 -18.005 -6.687 1.00 24.40 H new ATOM 222 N ASN A 14 -9.253 -11.824 -5.140 1.00 54.54 N ATOM 223 CA ASN A 14 -9.500 -11.832 -3.703 1.00 54.30 C ATOM 224 C ASN A 14 -10.970 -12.112 -3.405 1.00 52.32 C ATOM 225 O ASN A 14 -11.354 -12.313 -2.253 1.00 1.12 O ATOM 226 CB ASN A 14 -9.089 -10.493 -3.086 1.00 74.23 C ATOM 227 CG ASN A 14 -7.595 -10.251 -3.174 1.00 0.24 C ATOM 228 OD1 ASN A 14 -7.146 -9.298 -3.810 1.00 44.40 O ATOM 229 ND2 ASN A 14 -6.817 -11.116 -2.533 1.00 11.52 N ATOM 0 H ASN A 14 -9.007 -10.910 -5.520 1.00 54.54 H new ATOM 0 HA ASN A 14 -8.900 -12.628 -3.261 1.00 54.30 H new ATOM 0 HB2 ASN A 14 -9.616 -9.685 -3.594 1.00 74.23 H new ATOM 0 HB3 ASN A 14 -9.398 -10.468 -2.041 1.00 74.23 H new ATOM 0 HD21 ASN A 14 -5.803 -11.004 -2.556 1.00 11.52 H new ATOM 0 HD22 ASN A 14 -7.233 -11.892 -2.018 1.00 11.52 H new ATOM 236 N PHE A 15 -11.789 -12.124 -4.452 1.00 45.32 N ATOM 237 CA PHE A 15 -13.217 -12.379 -4.304 1.00 4.35 C ATOM 238 C PHE A 15 -13.465 -13.531 -3.335 1.00 33.30 C ATOM 239 O PHE A 15 -14.465 -13.548 -2.617 1.00 73.43 O ATOM 240 CB PHE A 15 -13.844 -12.695 -5.663 1.00 21.53 C ATOM 241 CG PHE A 15 -14.844 -11.670 -6.115 1.00 2.00 C ATOM 242 CD1 PHE A 15 -14.710 -10.342 -5.743 1.00 54.14 C ATOM 243 CD2 PHE A 15 -15.918 -12.034 -6.911 1.00 64.34 C ATOM 244 CE1 PHE A 15 -15.628 -9.396 -6.158 1.00 55.42 C ATOM 245 CE2 PHE A 15 -16.839 -11.092 -7.330 1.00 25.44 C ATOM 246 CZ PHE A 15 -16.695 -9.772 -6.952 1.00 5.35 C ATOM 0 H PHE A 15 -11.488 -11.960 -5.413 1.00 45.32 H new ATOM 0 HA PHE A 15 -13.682 -11.480 -3.899 1.00 4.35 H new ATOM 0 HB2 PHE A 15 -13.054 -12.773 -6.409 1.00 21.53 H new ATOM 0 HB3 PHE A 15 -14.332 -13.669 -5.612 1.00 21.53 H new ATOM 0 HD1 PHE A 15 -13.879 -10.043 -5.122 1.00 54.14 H new ATOM 0 HD2 PHE A 15 -16.037 -13.066 -7.208 1.00 64.34 H new ATOM 0 HE1 PHE A 15 -15.512 -8.364 -5.862 1.00 55.42 H new ATOM 0 HE2 PHE A 15 -17.670 -11.388 -7.952 1.00 25.44 H new ATOM 0 HZ PHE A 15 -17.415 -9.035 -7.276 1.00 5.35 H new ATOM 256 N SER A 16 -12.548 -14.493 -3.321 1.00 71.33 N ATOM 257 CA SER A 16 -12.669 -15.652 -2.445 1.00 31.32 C ATOM 258 C SER A 16 -12.378 -15.271 -0.997 1.00 10.05 C ATOM 259 O SER A 16 -12.993 -15.797 -0.070 1.00 33.51 O ATOM 260 CB SER A 16 -11.714 -16.760 -2.894 1.00 52.02 C ATOM 261 OG SER A 16 -12.075 -17.257 -4.171 1.00 71.32 O ATOM 0 H SER A 16 -11.713 -14.493 -3.907 1.00 71.33 H new ATOM 0 HA SER A 16 -13.694 -16.018 -2.508 1.00 31.32 H new ATOM 0 HB2 SER A 16 -10.695 -16.376 -2.925 1.00 52.02 H new ATOM 0 HB3 SER A 16 -11.727 -17.572 -2.167 1.00 52.02 H new ATOM 0 HG SER A 16 -11.449 -17.963 -4.436 1.00 71.32 H new