USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 1 VAL N :NH3+ -111:sc= -2.36! (180deg=-2.77!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 170:sc= -0.387 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.168) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.329 0.000 0.000 1.00 3.00 N ATOM 2 CA VAL A 1 2.094 -0.002 -1.242 1.00 12.15 C ATOM 3 C VAL A 1 3.184 1.063 -1.217 1.00 5.01 C ATOM 4 O VAL A 1 3.008 2.159 -1.748 1.00 62.13 O ATOM 5 CB VAL A 1 1.184 0.238 -2.461 1.00 43.51 C ATOM 6 CG1 VAL A 1 0.394 -1.018 -2.794 1.00 11.22 C ATOM 7 CG2 VAL A 1 0.252 1.413 -2.207 1.00 11.25 C ATOM 0 H1 VAL A 1 1.532 -0.869 0.534 1.00 3.00 H new ATOM 0 H2 VAL A 1 1.595 0.828 0.570 1.00 3.00 H new ATOM 0 H3 VAL A 1 0.313 0.042 -0.218 1.00 3.00 H new ATOM 0 HA VAL A 1 2.554 -0.986 -1.330 1.00 12.15 H new ATOM 0 HB VAL A 1 1.812 0.481 -3.318 1.00 43.51 H new ATOM 0 HG11 VAL A 1 -0.243 -0.829 -3.658 1.00 11.22 H new ATOM 0 HG12 VAL A 1 1.083 -1.831 -3.022 1.00 11.22 H new ATOM 0 HG13 VAL A 1 -0.225 -1.296 -1.941 1.00 11.22 H new ATOM 0 HG21 VAL A 1 -0.384 1.568 -3.079 1.00 11.25 H new ATOM 0 HG22 VAL A 1 -0.370 1.203 -1.337 1.00 11.25 H new ATOM 0 HG23 VAL A 1 0.841 2.311 -2.023 1.00 11.25 H new ATOM 17 N ALA A 2 4.312 0.733 -0.597 1.00 24.35 N ATOM 18 CA ALA A 2 5.433 1.660 -0.505 1.00 24.23 C ATOM 19 C ALA A 2 6.683 1.077 -1.157 1.00 14.10 C ATOM 20 O ALA A 2 7.457 1.796 -1.790 1.00 35.43 O ATOM 21 CB ALA A 2 5.710 2.011 0.950 1.00 41.03 C ATOM 0 H ALA A 2 4.474 -0.170 -0.151 1.00 24.35 H new ATOM 0 HA ALA A 2 5.165 2.570 -1.042 1.00 24.23 H new ATOM 0 HB1 ALA A 2 6.550 2.704 1.004 1.00 41.03 H new ATOM 0 HB2 ALA A 2 4.827 2.477 1.386 1.00 41.03 H new ATOM 0 HB3 ALA A 2 5.952 1.104 1.503 1.00 41.03 H new ATOM 27 N ARG A 3 6.873 -0.229 -0.998 1.00 2.40 N ATOM 28 CA ARG A 3 8.030 -0.907 -1.570 1.00 51.01 C ATOM 29 C ARG A 3 8.160 -0.599 -3.059 1.00 15.21 C ATOM 30 O ARG A 3 9.261 -0.585 -3.607 1.00 31.31 O ATOM 31 CB ARG A 3 7.918 -2.418 -1.359 1.00 54.01 C ATOM 32 CG ARG A 3 7.772 -2.820 0.100 1.00 62.15 C ATOM 33 CD ARG A 3 6.821 -3.995 0.261 1.00 31.42 C ATOM 34 NE ARG A 3 6.827 -4.521 1.624 1.00 64.45 N ATOM 35 CZ ARG A 3 6.322 -5.704 1.957 1.00 11.33 C ATOM 36 NH1 ARG A 3 5.773 -6.479 1.032 1.00 10.31 N ATOM 37 NH2 ARG A 3 6.365 -6.113 3.219 1.00 64.03 N ATOM 0 H ARG A 3 6.241 -0.838 -0.478 1.00 2.40 H new ATOM 0 HA ARG A 3 8.922 -0.541 -1.062 1.00 51.01 H new ATOM 0 HB2 ARG A 3 7.060 -2.792 -1.918 1.00 54.01 H new ATOM 0 HB3 ARG A 3 8.803 -2.901 -1.773 1.00 54.01 H new ATOM 0 HG2 ARG A 3 8.749 -3.083 0.506 1.00 62.15 H new ATOM 0 HG3 ARG A 3 7.405 -1.972 0.677 1.00 62.15 H new ATOM 0 HD2 ARG A 3 5.811 -3.682 -0.003 1.00 31.42 H new ATOM 0 HD3 ARG A 3 7.101 -4.786 -0.434 1.00 31.42 H new ATOM 0 HE ARG A 3 7.241 -3.949 2.360 1.00 64.45 H new ATOM 0 HH11 ARG A 3 5.737 -6.168 0.061 1.00 10.31 H new ATOM 0 HH12 ARG A 3 5.386 -7.387 1.291 1.00 10.31 H new ATOM 0 HH21 ARG A 3 6.786 -5.519 3.934 1.00 64.03 H new ATOM 0 HH22 ARG A 3 5.977 -7.021 3.474 1.00 64.03 H new ATOM 51 N GLY A 4 7.026 -0.352 -3.708 1.00 74.01 N ATOM 52 CA GLY A 4 7.034 -0.048 -5.127 1.00 62.21 C ATOM 53 C GLY A 4 6.553 1.359 -5.422 1.00 35.53 C ATOM 54 O GLY A 4 6.317 1.712 -6.577 1.00 63.33 O ATOM 0 H GLY A 4 6.102 -0.357 -3.276 1.00 74.01 H new ATOM 0 HA2 GLY A 4 8.045 -0.172 -5.516 1.00 62.21 H new ATOM 0 HA3 GLY A 4 6.400 -0.763 -5.652 1.00 62.21 H new ATOM 58 N TRP A 5 6.404 2.162 -4.375 1.00 51.31 N ATOM 59 CA TRP A 5 5.945 3.538 -4.528 1.00 0.45 C ATOM 60 C TRP A 5 6.997 4.522 -4.027 1.00 63.33 C ATOM 61 O TRP A 5 6.897 5.725 -4.262 1.00 44.21 O ATOM 62 CB TRP A 5 4.633 3.747 -3.770 1.00 11.04 C ATOM 63 CG TRP A 5 3.684 4.673 -4.469 1.00 32.52 C ATOM 64 CD1 TRP A 5 2.740 4.332 -5.395 1.00 61.15 C ATOM 65 CD2 TRP A 5 3.588 6.091 -4.299 1.00 22.13 C ATOM 66 NE1 TRP A 5 2.064 5.453 -5.812 1.00 13.24 N ATOM 67 CE2 TRP A 5 2.564 6.545 -5.153 1.00 64.11 C ATOM 68 CE3 TRP A 5 4.266 7.021 -3.506 1.00 41.24 C ATOM 69 CZ2 TRP A 5 2.206 7.888 -5.236 1.00 73.45 C ATOM 70 CZ3 TRP A 5 3.909 8.353 -3.591 1.00 1.55 C ATOM 71 CH2 TRP A 5 2.886 8.777 -4.450 1.00 22.34 C ATOM 0 H TRP A 5 6.594 1.885 -3.412 1.00 51.31 H new ATOM 0 HA TRP A 5 5.777 3.723 -5.589 1.00 0.45 H new ATOM 0 HB2 TRP A 5 4.147 2.782 -3.626 1.00 11.04 H new ATOM 0 HB3 TRP A 5 4.853 4.144 -2.779 1.00 11.04 H new ATOM 0 HD1 TRP A 5 2.552 3.329 -5.748 1.00 61.15 H new ATOM 0 HE1 TRP A 5 1.312 5.470 -6.501 1.00 13.24 H new ATOM 0 HE3 TRP A 5 5.054 6.704 -2.839 1.00 41.24 H new ATOM 0 HZ2 TRP A 5 1.419 8.216 -5.898 1.00 73.45 H new ATOM 0 HZ3 TRP A 5 4.428 9.081 -2.984 1.00 1.55 H new ATOM 0 HH2 TRP A 5 2.630 9.825 -4.492 1.00 22.34 H new ATOM 82 N GLY A 6 8.007 4.001 -3.336 1.00 50.01 N ATOM 83 CA GLY A 6 9.063 4.848 -2.814 1.00 3.11 C ATOM 84 C GLY A 6 10.275 4.892 -3.724 1.00 32.41 C ATOM 85 O GLY A 6 11.280 5.525 -3.401 1.00 32.14 O ATOM 0 H GLY A 6 8.112 3.008 -3.129 1.00 50.01 H new ATOM 0 HA2 GLY A 6 8.679 5.859 -2.676 1.00 3.11 H new ATOM 0 HA3 GLY A 6 9.363 4.485 -1.831 1.00 3.11 H new ATOM 89 N ARG A 7 10.181 4.215 -4.864 1.00 40.52 N ATOM 90 CA ARG A 7 11.279 4.177 -5.822 1.00 43.22 C ATOM 91 C ARG A 7 10.845 4.747 -7.170 1.00 23.42 C ATOM 92 O ARG A 7 11.559 5.545 -7.778 1.00 31.41 O ATOM 93 CB ARG A 7 11.779 2.742 -6.000 1.00 44.40 C ATOM 94 CG ARG A 7 12.744 2.295 -4.914 1.00 65.14 C ATOM 95 CD ARG A 7 14.121 1.989 -5.484 1.00 73.32 C ATOM 96 NE ARG A 7 14.168 0.677 -6.125 1.00 44.42 N ATOM 97 CZ ARG A 7 15.112 0.314 -6.987 1.00 2.35 C ATOM 98 NH1 ARG A 7 16.082 1.160 -7.308 1.00 31.52 N ATOM 99 NH2 ARG A 7 15.088 -0.897 -7.528 1.00 54.10 N ATOM 0 H ARG A 7 9.356 3.686 -5.146 1.00 40.52 H new ATOM 0 HA ARG A 7 12.090 4.792 -5.432 1.00 43.22 H new ATOM 0 HB2 ARG A 7 10.923 2.067 -6.014 1.00 44.40 H new ATOM 0 HB3 ARG A 7 12.270 2.655 -6.969 1.00 44.40 H new ATOM 0 HG2 ARG A 7 12.827 3.074 -4.157 1.00 65.14 H new ATOM 0 HG3 ARG A 7 12.349 1.409 -4.417 1.00 65.14 H new ATOM 0 HD2 ARG A 7 14.392 2.757 -6.209 1.00 73.32 H new ATOM 0 HD3 ARG A 7 14.861 2.029 -4.685 1.00 73.32 H new ATOM 0 HE ARG A 7 13.437 0.003 -5.899 1.00 44.42 H new ATOM 0 HH11 ARG A 7 16.104 2.091 -6.893 1.00 31.52 H new ATOM 0 HH12 ARG A 7 16.805 0.879 -7.970 1.00 31.52 H new ATOM 0 HH21 ARG A 7 14.344 -1.551 -7.282 1.00 54.10 H new ATOM 0 HH22 ARG A 7 15.813 -1.174 -8.190 1.00 54.10 H new ATOM 113 N LYS A 8 9.671 4.331 -7.631 1.00 71.44 N ATOM 114 CA LYS A 8 9.140 4.799 -8.906 1.00 60.42 C ATOM 115 C LYS A 8 9.195 6.321 -8.993 1.00 31.54 C ATOM 116 O LYS A 8 10.061 6.883 -9.664 1.00 21.42 O ATOM 117 CB LYS A 8 7.698 4.318 -9.089 1.00 5.50 C ATOM 118 CG LYS A 8 7.569 3.123 -10.017 1.00 14.10 C ATOM 119 CD LYS A 8 6.714 3.449 -11.230 1.00 55.20 C ATOM 120 CE LYS A 8 5.232 3.279 -10.930 1.00 22.12 C ATOM 121 NZ LYS A 8 4.502 4.576 -10.984 1.00 65.24 N ATOM 0 H LYS A 8 9.068 3.670 -7.141 1.00 71.44 H new ATOM 0 HA LYS A 8 9.758 4.385 -9.703 1.00 60.42 H new ATOM 0 HB2 LYS A 8 7.284 4.057 -8.115 1.00 5.50 H new ATOM 0 HB3 LYS A 8 7.097 5.139 -9.481 1.00 5.50 H new ATOM 0 HG2 LYS A 8 8.559 2.806 -10.343 1.00 14.10 H new ATOM 0 HG3 LYS A 8 7.129 2.286 -9.475 1.00 14.10 H new ATOM 0 HD2 LYS A 8 6.907 4.474 -11.547 1.00 55.20 H new ATOM 0 HD3 LYS A 8 6.995 2.800 -12.060 1.00 55.20 H new ATOM 0 HE2 LYS A 8 4.794 2.586 -11.648 1.00 22.12 H new ATOM 0 HE3 LYS A 8 5.110 2.835 -9.942 1.00 22.12 H new ATOM 0 HZ1 LYS A 8 3.496 4.417 -10.774 1.00 65.24 H new ATOM 0 HZ2 LYS A 8 4.903 5.230 -10.282 1.00 65.24 H new ATOM 0 HZ3 LYS A 8 4.596 4.988 -11.934 1.00 65.24 H new ATOM 135 N CYS A 9 8.267 6.981 -8.309 1.00 51.02 N ATOM 136 CA CYS A 9 8.210 8.439 -8.308 1.00 65.45 C ATOM 137 C CYS A 9 9.537 9.034 -7.848 1.00 31.25 C ATOM 138 O CYS A 9 10.017 8.765 -6.746 1.00 70.32 O ATOM 139 CB CYS A 9 7.077 8.925 -7.404 1.00 4.31 C ATOM 140 SG CYS A 9 5.437 8.828 -8.158 1.00 41.34 S ATOM 0 H CYS A 9 7.544 6.530 -7.748 1.00 51.02 H new ATOM 0 HA CYS A 9 8.018 8.772 -9.328 1.00 65.45 H new ATOM 0 HB2 CYS A 9 7.079 8.335 -6.488 1.00 4.31 H new ATOM 0 HB3 CYS A 9 7.273 9.958 -7.118 1.00 4.31 H new ATOM 0 HG CYS A 9 4.530 9.055 -7.255 1.00 41.34 H new ATOM 146 N PRO A 10 10.146 9.862 -8.710 1.00 33.43 N ATOM 147 CA PRO A 10 11.426 10.511 -8.413 1.00 51.44 C ATOM 148 C PRO A 10 11.298 11.576 -7.329 1.00 44.13 C ATOM 149 O PRO A 10 12.056 11.582 -6.358 1.00 62.03 O ATOM 150 CB PRO A 10 11.816 11.151 -9.748 1.00 41.21 C ATOM 151 CG PRO A 10 10.524 11.362 -10.459 1.00 62.13 C ATOM 152 CD PRO A 10 9.631 10.227 -10.040 1.00 12.41 C ATOM 0 HA PRO A 10 12.163 9.804 -8.031 1.00 51.44 H new ATOM 0 HB2 PRO A 10 12.343 12.093 -9.596 1.00 41.21 H new ATOM 0 HB3 PRO A 10 12.481 10.502 -10.319 1.00 41.21 H new ATOM 0 HG2 PRO A 10 10.084 12.323 -10.193 1.00 62.13 H new ATOM 0 HG3 PRO A 10 10.669 11.366 -11.539 1.00 62.13 H new ATOM 0 HD2 PRO A 10 8.586 10.533 -9.996 1.00 12.41 H new ATOM 0 HD3 PRO A 10 9.690 9.391 -10.737 1.00 12.41 H new ATOM 160 N LEU A 11 10.336 12.475 -7.500 1.00 52.53 N ATOM 161 CA LEU A 11 10.108 13.546 -6.535 1.00 65.24 C ATOM 162 C LEU A 11 8.859 13.273 -5.704 1.00 23.23 C ATOM 163 O LEU A 11 8.651 13.887 -4.657 1.00 63.20 O ATOM 164 CB LEU A 11 9.972 14.888 -7.256 1.00 1.21 C ATOM 165 CG LEU A 11 8.575 15.233 -7.773 1.00 42.44 C ATOM 166 CD1 LEU A 11 7.875 16.190 -6.821 1.00 54.13 C ATOM 167 CD2 LEU A 11 8.657 15.832 -9.170 1.00 12.30 C ATOM 0 H LEU A 11 9.701 12.484 -8.298 1.00 52.53 H new ATOM 0 HA LEU A 11 10.966 13.586 -5.864 1.00 65.24 H new ATOM 0 HB2 LEU A 11 10.291 15.677 -6.575 1.00 1.21 H new ATOM 0 HB3 LEU A 11 10.662 14.896 -8.100 1.00 1.21 H new ATOM 0 HG LEU A 11 7.991 14.314 -7.827 1.00 42.44 H new ATOM 0 HD11 LEU A 11 6.882 16.424 -7.205 1.00 54.13 H new ATOM 0 HD12 LEU A 11 7.784 15.725 -5.839 1.00 54.13 H new ATOM 0 HD13 LEU A 11 8.457 17.108 -6.735 1.00 54.13 H new ATOM 0 HD21 LEU A 11 7.654 16.072 -9.523 1.00 12.30 H new ATOM 0 HD22 LEU A 11 9.258 16.741 -9.142 1.00 12.30 H new ATOM 0 HD23 LEU A 11 9.118 15.113 -9.848 1.00 12.30 H new ATOM 179 N PHE A 12 8.032 12.346 -6.175 1.00 55.44 N ATOM 180 CA PHE A 12 6.803 11.991 -5.475 1.00 21.33 C ATOM 181 C PHE A 12 6.973 10.681 -4.710 1.00 53.12 C ATOM 182 O PHE A 12 6.066 10.239 -4.006 1.00 22.12 O ATOM 183 CB PHE A 12 5.643 11.870 -6.465 1.00 32.22 C ATOM 184 CG PHE A 12 4.610 12.950 -6.313 1.00 43.02 C ATOM 185 CD1 PHE A 12 4.991 14.269 -6.123 1.00 72.40 C ATOM 186 CD2 PHE A 12 3.259 12.647 -6.360 1.00 61.43 C ATOM 187 CE1 PHE A 12 4.043 15.265 -5.984 1.00 2.25 C ATOM 188 CE2 PHE A 12 2.307 13.639 -6.222 1.00 21.12 C ATOM 189 CZ PHE A 12 2.700 14.950 -6.032 1.00 34.40 C ATOM 0 H PHE A 12 8.190 11.827 -7.039 1.00 55.44 H new ATOM 0 HA PHE A 12 6.579 12.783 -4.760 1.00 21.33 H new ATOM 0 HB2 PHE A 12 6.038 11.897 -7.480 1.00 32.22 H new ATOM 0 HB3 PHE A 12 5.164 10.899 -6.335 1.00 32.22 H new ATOM 0 HD1 PHE A 12 6.040 14.521 -6.083 1.00 72.40 H new ATOM 0 HD2 PHE A 12 2.946 11.624 -6.506 1.00 61.43 H new ATOM 0 HE1 PHE A 12 4.353 16.289 -5.838 1.00 2.25 H new ATOM 0 HE2 PHE A 12 1.257 13.390 -6.263 1.00 21.12 H new ATOM 0 HZ PHE A 12 1.958 15.727 -5.921 1.00 34.40 H new ATOM 199 N GLY A 13 8.142 10.065 -4.856 1.00 31.23 N ATOM 200 CA GLY A 13 8.410 8.812 -4.174 1.00 71.23 C ATOM 201 C GLY A 13 8.775 9.011 -2.717 1.00 4.12 C ATOM 202 O GLY A 13 9.835 8.573 -2.269 1.00 3.11 O ATOM 0 H GLY A 13 8.908 10.411 -5.434 1.00 31.23 H new ATOM 0 HA2 GLY A 13 7.531 8.171 -4.241 1.00 71.23 H new ATOM 0 HA3 GLY A 13 9.223 8.293 -4.681 1.00 71.23 H new ATOM 206 N LYS A 14 7.897 9.676 -1.974 1.00 30.43 N ATOM 207 CA LYS A 14 8.132 9.933 -0.558 1.00 14.31 C ATOM 208 C LYS A 14 7.650 8.764 0.295 1.00 14.31 C ATOM 209 O LYS A 14 8.451 7.976 0.794 1.00 25.00 O ATOM 210 CB LYS A 14 7.422 11.219 -0.128 1.00 14.10 C ATOM 211 CG LYS A 14 8.245 12.474 -0.357 1.00 3.51 C ATOM 212 CD LYS A 14 8.460 13.244 0.936 1.00 52.15 C ATOM 213 CE LYS A 14 8.682 14.725 0.672 1.00 44.43 C ATOM 214 NZ LYS A 14 10.105 15.024 0.350 1.00 64.33 N ATOM 0 H LYS A 14 7.016 10.047 -2.329 1.00 30.43 H new ATOM 0 HA LYS A 14 9.205 10.050 -0.409 1.00 14.31 H new ATOM 0 HB2 LYS A 14 6.483 11.306 -0.675 1.00 14.10 H new ATOM 0 HB3 LYS A 14 7.170 11.148 0.930 1.00 14.10 H new ATOM 0 HG2 LYS A 14 9.210 12.204 -0.785 1.00 3.51 H new ATOM 0 HG3 LYS A 14 7.742 13.113 -1.083 1.00 3.51 H new ATOM 0 HD2 LYS A 14 7.594 13.115 1.586 1.00 52.15 H new ATOM 0 HD3 LYS A 14 9.320 12.835 1.466 1.00 52.15 H new ATOM 0 HE2 LYS A 14 8.048 15.046 -0.154 1.00 44.43 H new ATOM 0 HE3 LYS A 14 8.379 15.299 1.548 1.00 44.43 H new ATOM 0 HZ1 LYS A 14 10.215 16.044 0.177 1.00 64.33 H new ATOM 0 HZ2 LYS A 14 10.708 14.742 1.149 1.00 64.33 H new ATOM 0 HZ3 LYS A 14 10.387 14.496 -0.500 1.00 64.33 H new ATOM 228 N ASN A 15 6.335 8.658 0.457 1.00 54.21 N ATOM 229 CA ASN A 15 5.746 7.584 1.249 1.00 42.40 C ATOM 230 C ASN A 15 4.745 6.784 0.421 1.00 21.25 C ATOM 231 O ASN A 15 5.093 5.769 -0.183 1.00 51.44 O ATOM 232 CB ASN A 15 5.057 8.156 2.490 1.00 45.22 C ATOM 233 CG ASN A 15 6.023 8.371 3.639 1.00 12.24 C ATOM 234 OD1 ASN A 15 7.217 8.583 3.430 1.00 3.02 O ATOM 235 ND2 ASN A 15 5.508 8.317 4.862 1.00 13.22 N ATOM 0 H ASN A 15 5.657 9.303 0.050 1.00 54.21 H new ATOM 0 HA ASN A 15 6.548 6.916 1.563 1.00 42.40 H new ATOM 0 HB2 ASN A 15 4.583 9.104 2.235 1.00 45.22 H new ATOM 0 HB3 ASN A 15 4.264 7.478 2.807 1.00 45.22 H new ATOM 0 HD21 ASN A 15 6.109 8.454 5.675 1.00 13.22 H new ATOM 0 HD22 ASN A 15 4.512 8.139 4.988 1.00 13.22 H new ATOM 242 N LYS A 16 3.500 7.247 0.399 1.00 40.11 N ATOM 243 CA LYS A 16 2.447 6.577 -0.355 1.00 64.03 C ATOM 244 C LYS A 16 1.831 7.519 -1.385 1.00 4.13 C ATOM 245 O LYS A 16 1.548 7.120 -2.514 1.00 70.01 O ATOM 246 CB LYS A 16 1.362 6.060 0.592 1.00 5.44 C ATOM 247 CG LYS A 16 1.869 5.042 1.599 1.00 73.53 C ATOM 248 CD LYS A 16 0.764 4.095 2.038 1.00 61.03 C ATOM 249 CE LYS A 16 0.373 3.139 0.921 1.00 12.12 C ATOM 250 NZ LYS A 16 -1.074 3.244 0.583 1.00 63.21 N ATOM 0 H LYS A 16 3.195 8.084 0.895 1.00 40.11 H new ATOM 0 HA LYS A 16 2.893 5.733 -0.881 1.00 64.03 H new ATOM 0 HB2 LYS A 16 0.927 6.904 1.128 1.00 5.44 H new ATOM 0 HB3 LYS A 16 0.562 5.610 0.004 1.00 5.44 H new ATOM 0 HG2 LYS A 16 2.687 4.470 1.160 1.00 73.53 H new ATOM 0 HG3 LYS A 16 2.273 5.559 2.469 1.00 73.53 H new ATOM 0 HD2 LYS A 16 1.095 3.526 2.906 1.00 61.03 H new ATOM 0 HD3 LYS A 16 -0.108 4.671 2.348 1.00 61.03 H new ATOM 0 HE2 LYS A 16 0.970 3.353 0.034 1.00 12.12 H new ATOM 0 HE3 LYS A 16 0.603 2.117 1.221 1.00 12.12 H new ATOM 0 HZ1 LYS A 16 -1.406 2.338 0.194 1.00 63.21 H new ATOM 0 HZ2 LYS A 16 -1.615 3.472 1.441 1.00 63.21 H new ATOM 0 HZ3 LYS A 16 -1.212 3.995 -0.123 1.00 63.21 H new ATOM 264 N SER A 17 1.628 8.771 -0.987 1.00 43.25 N ATOM 265 CA SER A 17 1.044 9.770 -1.875 1.00 71.52 C ATOM 266 C SER A 17 1.991 10.951 -2.062 1.00 53.11 C ATOM 267 O SER A 17 2.036 11.561 -3.130 1.00 44.25 O ATOM 268 CB SER A 17 -0.295 10.257 -1.318 1.00 2.32 C ATOM 269 OG SER A 17 -0.211 10.494 0.077 1.00 63.31 O ATOM 0 H SER A 17 1.859 9.118 -0.056 1.00 43.25 H new ATOM 0 HA SER A 17 0.877 9.304 -2.846 1.00 71.52 H new ATOM 0 HB2 SER A 17 -0.593 11.173 -1.828 1.00 2.32 H new ATOM 0 HB3 SER A 17 -1.067 9.514 -1.518 1.00 2.32 H new ATOM 0 HG SER A 17 -1.079 10.806 0.409 1.00 63.31 H new