USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 139 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 Set 1.1: A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.3) USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= -0.0232 (180deg=-0.18) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.441 9.759 -5.029 1.00 15.00 N ATOM 2 CA ARG A 1 3.087 8.783 -4.105 1.00 15.00 C ATOM 3 C ARG A 1 2.146 8.458 -2.940 1.00 15.00 C ATOM 4 O ARG A 1 2.181 9.097 -1.905 1.00 15.00 O ATOM 5 CB ARG A 1 4.349 9.492 -3.603 1.00 15.00 C ATOM 6 CG ARG A 1 5.056 8.622 -2.563 1.00 15.00 C ATOM 7 CD ARG A 1 5.637 7.395 -3.250 1.00 15.00 C ATOM 8 NE ARG A 1 6.885 7.871 -3.907 1.00 15.00 N ATOM 9 CZ ARG A 1 7.378 7.217 -4.923 1.00 15.00 C ATOM 10 NH1 ARG A 1 7.443 5.915 -4.890 1.00 15.00 N ATOM 11 NH2 ARG A 1 7.804 7.867 -5.972 1.00 15.00 N ATOM 0 H1 ARG A 1 3.087 9.973 -5.815 1.00 15.00 H new ATOM 0 H2 ARG A 1 1.561 9.351 -5.405 1.00 15.00 H new ATOM 0 H3 ARG A 1 2.223 10.635 -4.512 1.00 15.00 H new ATOM 0 HA ARG A 1 3.321 7.837 -4.594 1.00 15.00 H new ATOM 0 HB2 ARG A 1 5.020 9.693 -4.438 1.00 15.00 H new ATOM 0 HB3 ARG A 1 4.086 10.455 -3.166 1.00 15.00 H new ATOM 0 HG2 ARG A 1 5.848 9.189 -2.074 1.00 15.00 H new ATOM 0 HG3 ARG A 1 4.354 8.320 -1.786 1.00 15.00 H new ATOM 0 HD2 ARG A 1 5.848 6.604 -2.531 1.00 15.00 H new ATOM 0 HD3 ARG A 1 4.939 6.985 -3.980 1.00 15.00 H new ATOM 0 HE ARG A 1 7.355 8.708 -3.563 1.00 15.00 H new ATOM 0 HH11 ARG A 1 7.109 5.408 -4.070 1.00 15.00 H new ATOM 0 HH12 ARG A 1 7.828 5.403 -5.684 1.00 15.00 H new ATOM 0 HH21 ARG A 1 7.751 8.885 -5.997 1.00 15.00 H new ATOM 0 HH22 ARG A 1 8.189 7.357 -6.766 1.00 15.00 H new ATOM 27 N GLN A 2 1.307 7.470 -3.100 1.00 15.00 N ATOM 28 CA GLN A 2 0.365 7.103 -2.003 1.00 15.00 C ATOM 29 C GLN A 2 0.862 5.855 -1.276 1.00 15.00 C ATOM 30 O GLN A 2 1.096 5.876 -0.087 1.00 15.00 O ATOM 31 CB GLN A 2 -0.969 6.831 -2.695 1.00 15.00 C ATOM 32 CG GLN A 2 -1.858 8.072 -2.594 1.00 15.00 C ATOM 33 CD GLN A 2 -1.225 9.221 -3.381 1.00 15.00 C ATOM 34 OE1 GLN A 2 -0.901 9.072 -4.542 1.00 15.00 O ATOM 35 NE2 GLN A 2 -1.037 10.371 -2.794 1.00 15.00 N ATOM 0 H GLN A 2 1.233 6.901 -3.943 1.00 15.00 H new ATOM 0 HA GLN A 2 0.277 7.890 -1.254 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -0.802 6.574 -3.741 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -1.464 5.977 -2.232 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -2.851 7.853 -2.986 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -1.983 8.358 -1.550 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -1.309 10.496 -1.819 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -0.618 11.145 -3.310 1.00 15.00 H new ATOM 44 N ILE A 3 1.054 4.782 -1.993 1.00 15.00 N ATOM 45 CA ILE A 3 1.562 3.531 -1.387 1.00 15.00 C ATOM 46 C ILE A 3 0.915 3.213 -0.024 1.00 15.00 C ATOM 47 O ILE A 3 1.559 2.733 0.888 1.00 15.00 O ATOM 48 CB ILE A 3 3.063 3.776 -1.301 1.00 15.00 C ATOM 49 CG1 ILE A 3 3.757 2.450 -1.542 1.00 15.00 C ATOM 50 CG2 ILE A 3 3.481 4.365 0.058 1.00 15.00 C ATOM 51 CD1 ILE A 3 3.343 1.466 -0.449 1.00 15.00 C ATOM 0 H ILE A 3 0.874 4.725 -2.995 1.00 15.00 H new ATOM 0 HA ILE A 3 1.316 2.646 -1.974 1.00 15.00 H new ATOM 0 HB ILE A 3 3.351 4.511 -2.053 1.00 15.00 H new ATOM 0 HG12 ILE A 3 3.489 2.058 -2.523 1.00 15.00 H new ATOM 0 HG13 ILE A 3 4.839 2.585 -1.537 1.00 15.00 H new ATOM 0 HG21 ILE A 3 4.560 4.522 0.070 1.00 15.00 H new ATOM 0 HG22 ILE A 3 2.974 5.317 0.213 1.00 15.00 H new ATOM 0 HG23 ILE A 3 3.206 3.674 0.854 1.00 15.00 H new ATOM 0 HD11 ILE A 3 3.838 0.509 -0.615 1.00 15.00 H new ATOM 0 HD12 ILE A 3 3.633 1.861 0.525 1.00 15.00 H new ATOM 0 HD13 ILE A 3 2.262 1.325 -0.476 1.00 15.00 H new ATOM 63 N LYS A 4 -0.353 3.457 0.119 1.00 15.00 N ATOM 64 CA LYS A 4 -1.025 3.141 1.405 1.00 15.00 C ATOM 65 C LYS A 4 -2.012 2.000 1.190 1.00 15.00 C ATOM 66 O LYS A 4 -2.008 1.017 1.906 1.00 15.00 O ATOM 67 CB LYS A 4 -1.718 4.433 1.794 1.00 15.00 C ATOM 68 CG LYS A 4 -0.675 5.536 1.836 1.00 15.00 C ATOM 69 CD LYS A 4 -0.848 6.374 3.102 1.00 15.00 C ATOM 70 CE LYS A 4 -2.038 7.323 2.932 1.00 15.00 C ATOM 71 NZ LYS A 4 -3.097 6.778 3.826 1.00 15.00 N ATOM 0 H LYS A 4 -0.954 3.862 -0.599 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.344 2.811 2.189 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.500 4.676 1.075 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -2.200 4.328 2.766 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.325 5.103 1.811 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.770 6.170 0.955 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.009 5.723 3.962 1.00 15.00 H new ATOM 0 HD3 LYS A 4 0.060 6.944 3.299 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.772 8.343 3.211 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -2.374 7.353 1.895 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -3.870 7.468 3.909 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -3.466 5.891 3.427 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -2.695 6.593 4.767 1.00 15.00 H new ATOM 85 N ILE A 5 -2.822 2.097 0.176 1.00 15.00 N ATOM 86 CA ILE A 5 -3.769 0.989 -0.129 1.00 15.00 C ATOM 87 C ILE A 5 -2.951 -0.177 -0.683 1.00 15.00 C ATOM 88 O ILE A 5 -3.392 -1.307 -0.738 1.00 15.00 O ATOM 89 CB ILE A 5 -4.720 1.545 -1.196 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.260 2.912 -0.760 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.888 0.577 -1.396 1.00 15.00 C ATOM 92 CD1 ILE A 5 -5.608 2.888 0.730 1.00 15.00 C ATOM 0 H ILE A 5 -2.870 2.896 -0.456 1.00 15.00 H new ATOM 0 HA ILE A 5 -4.329 0.640 0.738 1.00 15.00 H new ATOM 0 HB ILE A 5 -4.174 1.659 -2.132 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.517 3.685 -0.956 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -6.145 3.166 -1.344 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.563 0.973 -2.154 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.507 -0.391 -1.720 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -6.427 0.459 -0.456 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -5.991 3.864 1.030 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -6.367 2.128 0.914 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -4.714 2.655 1.309 1.00 15.00 H new ATOM 104 N TRP A 6 -1.741 0.118 -1.076 1.00 15.00 N ATOM 105 CA TRP A 6 -0.827 -0.920 -1.617 1.00 15.00 C ATOM 106 C TRP A 6 -0.102 -1.576 -0.468 1.00 15.00 C ATOM 107 O TRP A 6 -0.150 -2.773 -0.263 1.00 15.00 O ATOM 108 CB TRP A 6 0.178 -0.138 -2.458 1.00 15.00 C ATOM 109 CG TRP A 6 -0.494 0.409 -3.650 1.00 15.00 C ATOM 110 CD1 TRP A 6 -0.474 -0.179 -4.840 1.00 15.00 C ATOM 111 CD2 TRP A 6 -1.267 1.627 -3.795 1.00 15.00 C ATOM 112 NE1 TRP A 6 -1.194 0.584 -5.735 1.00 15.00 N ATOM 113 CE2 TRP A 6 -1.706 1.715 -5.135 1.00 15.00 C ATOM 114 CE3 TRP A 6 -1.629 2.648 -2.906 1.00 15.00 C ATOM 115 CZ2 TRP A 6 -2.478 2.781 -5.581 1.00 15.00 C ATOM 116 CZ3 TRP A 6 -2.408 3.729 -3.350 1.00 15.00 C ATOM 117 CH2 TRP A 6 -2.833 3.794 -4.687 1.00 15.00 C ATOM 0 H TRP A 6 -1.343 1.056 -1.042 1.00 15.00 H new ATOM 0 HA TRP A 6 -1.346 -1.690 -2.187 1.00 15.00 H new ATOM 0 HB2 TRP A 6 0.610 0.671 -1.868 1.00 15.00 H new ATOM 0 HB3 TRP A 6 1.000 -0.788 -2.758 1.00 15.00 H new ATOM 0 HD1 TRP A 6 0.027 -1.108 -5.071 1.00 15.00 H new ATOM 0 HE1 TRP A 6 -1.331 0.342 -6.717 1.00 15.00 H new ATOM 0 HE3 TRP A 6 -1.308 2.603 -1.876 1.00 15.00 H new ATOM 0 HZ2 TRP A 6 -2.801 2.826 -6.611 1.00 15.00 H new ATOM 0 HZ3 TRP A 6 -2.681 4.514 -2.660 1.00 15.00 H new ATOM 0 HH2 TRP A 6 -3.434 4.626 -5.024 1.00 15.00 H new ATOM 128 N PHE A 7 0.551 -0.763 0.295 1.00 15.00 N ATOM 129 CA PHE A 7 1.293 -1.260 1.490 1.00 15.00 C ATOM 130 C PHE A 7 0.368 -2.147 2.330 1.00 15.00 C ATOM 131 O PHE A 7 0.807 -2.941 3.139 1.00 15.00 O ATOM 132 CB PHE A 7 1.658 0.008 2.267 1.00 15.00 C ATOM 133 CG PHE A 7 2.239 -0.364 3.610 1.00 15.00 C ATOM 134 CD1 PHE A 7 3.359 -1.198 3.679 1.00 15.00 C ATOM 135 CD2 PHE A 7 1.657 0.128 4.786 1.00 15.00 C ATOM 136 CE1 PHE A 7 3.900 -1.544 4.923 1.00 15.00 C ATOM 137 CE2 PHE A 7 2.198 -0.217 6.030 1.00 15.00 C ATOM 138 CZ PHE A 7 3.319 -1.053 6.100 1.00 15.00 C ATOM 0 H PHE A 7 0.608 0.244 0.146 1.00 15.00 H new ATOM 0 HA PHE A 7 2.171 -1.852 1.231 1.00 15.00 H new ATOM 0 HB2 PHE A 7 2.378 0.598 1.700 1.00 15.00 H new ATOM 0 HB3 PHE A 7 0.773 0.630 2.403 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.807 -1.576 2.772 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.792 0.773 4.733 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.765 -2.189 4.976 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.750 0.162 6.937 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.736 -1.319 7.060 1.00 15.00 H new ATOM 148 N ARG A 8 -0.913 -1.989 2.146 1.00 15.00 N ATOM 149 CA ARG A 8 -1.896 -2.772 2.917 1.00 15.00 C ATOM 150 C ARG A 8 -2.270 -4.069 2.191 1.00 15.00 C ATOM 151 O ARG A 8 -2.894 -4.946 2.758 1.00 15.00 O ATOM 152 CB ARG A 8 -3.077 -1.826 2.981 1.00 15.00 C ATOM 153 CG ARG A 8 -3.881 -2.108 4.237 1.00 15.00 C ATOM 154 CD ARG A 8 -3.046 -1.659 5.432 1.00 15.00 C ATOM 155 NE ARG A 8 -3.834 -0.568 6.070 1.00 15.00 N ATOM 156 CZ ARG A 8 -3.264 0.236 6.925 1.00 15.00 C ATOM 157 NH1 ARG A 8 -2.457 -0.241 7.832 1.00 15.00 N ATOM 158 NH2 ARG A 8 -3.502 1.518 6.871 1.00 15.00 N ATOM 0 H ARG A 8 -1.320 -1.335 1.478 1.00 15.00 H new ATOM 0 HA ARG A 8 -1.531 -3.089 3.894 1.00 15.00 H new ATOM 0 HB2 ARG A 8 -2.730 -0.793 2.983 1.00 15.00 H new ATOM 0 HB3 ARG A 8 -3.705 -1.950 2.099 1.00 15.00 H new ATOM 0 HG2 ARG A 8 -4.831 -1.573 4.211 1.00 15.00 H new ATOM 0 HG3 ARG A 8 -4.115 -3.170 4.311 1.00 15.00 H new ATOM 0 HD2 ARG A 8 -2.878 -2.482 6.127 1.00 15.00 H new ATOM 0 HD3 ARG A 8 -2.065 -1.304 5.116 1.00 15.00 H new ATOM 0 HE ARG A 8 -4.820 -0.449 5.838 1.00 15.00 H new ATOM 0 HH11 ARG A 8 -2.271 -1.243 7.873 1.00 15.00 H new ATOM 0 HH12 ARG A 8 -2.012 0.388 8.500 1.00 15.00 H new ATOM 0 HH21 ARG A 8 -4.133 1.890 6.161 1.00 15.00 H new ATOM 0 HH22 ARG A 8 -3.057 2.148 7.539 1.00 15.00 H new ATOM 172 N LYS A 9 -1.903 -4.199 0.944 1.00 15.00 N ATOM 173 CA LYS A 9 -2.246 -5.437 0.189 1.00 15.00 C ATOM 174 C LYS A 9 -1.074 -6.422 0.217 1.00 15.00 C ATOM 175 O LYS A 9 -1.107 -7.422 0.909 1.00 15.00 O ATOM 176 CB LYS A 9 -2.515 -4.964 -1.239 1.00 15.00 C ATOM 177 CG LYS A 9 -3.889 -4.297 -1.307 1.00 15.00 C ATOM 178 CD LYS A 9 -4.981 -5.352 -1.123 1.00 15.00 C ATOM 179 CE LYS A 9 -6.353 -4.715 -1.360 1.00 15.00 C ATOM 180 NZ LYS A 9 -7.333 -5.714 -0.851 1.00 15.00 N ATOM 0 H LYS A 9 -1.380 -3.500 0.416 1.00 15.00 H new ATOM 0 HA LYS A 9 -3.103 -5.957 0.617 1.00 15.00 H new ATOM 0 HB2 LYS A 9 -1.743 -4.262 -1.552 1.00 15.00 H new ATOM 0 HB3 LYS A 9 -2.475 -5.809 -1.927 1.00 15.00 H new ATOM 0 HG2 LYS A 9 -3.973 -3.534 -0.533 1.00 15.00 H new ATOM 0 HG3 LYS A 9 -4.013 -3.794 -2.266 1.00 15.00 H new ATOM 0 HD2 LYS A 9 -4.826 -6.176 -1.819 1.00 15.00 H new ATOM 0 HD3 LYS A 9 -4.931 -5.770 -0.118 1.00 15.00 H new ATOM 0 HE2 LYS A 9 -6.445 -3.767 -0.831 1.00 15.00 H new ATOM 0 HE3 LYS A 9 -6.514 -4.507 -2.418 1.00 15.00 H new ATOM 0 HZ1 LYS A 9 -8.299 -5.349 -0.979 1.00 15.00 H new ATOM 0 HZ2 LYS A 9 -7.227 -6.604 -1.378 1.00 15.00 H new ATOM 0 HZ3 LYS A 9 -7.159 -5.887 0.160 1.00 15.00 H new ATOM 194 N TRP A 10 -0.040 -6.148 -0.532 1.00 15.00 N ATOM 195 CA TRP A 10 1.130 -7.061 -0.558 1.00 15.00 C ATOM 196 C TRP A 10 2.081 -6.715 0.604 1.00 15.00 C ATOM 197 O TRP A 10 1.754 -6.903 1.759 1.00 15.00 O ATOM 198 CB TRP A 10 1.790 -6.792 -1.920 1.00 15.00 C ATOM 199 CG TRP A 10 0.763 -6.684 -2.998 1.00 15.00 C ATOM 200 CD1 TRP A 10 0.834 -5.822 -4.030 1.00 15.00 C ATOM 201 CD2 TRP A 10 -0.478 -7.427 -3.172 1.00 15.00 C ATOM 202 NE1 TRP A 10 -0.279 -5.996 -4.830 1.00 15.00 N ATOM 203 CE2 TRP A 10 -1.116 -6.971 -4.343 1.00 15.00 C ATOM 204 CE3 TRP A 10 -1.098 -8.439 -2.438 1.00 15.00 C ATOM 205 CZ2 TRP A 10 -2.332 -7.504 -4.773 1.00 15.00 C ATOM 206 CZ3 TRP A 10 -2.323 -8.983 -2.858 1.00 15.00 C ATOM 207 CH2 TRP A 10 -2.940 -8.516 -4.025 1.00 15.00 C ATOM 0 H TRP A 10 0.041 -5.325 -1.129 1.00 15.00 H new ATOM 0 HA TRP A 10 0.863 -8.111 -0.440 1.00 15.00 H new ATOM 0 HB2 TRP A 10 2.370 -5.871 -1.872 1.00 15.00 H new ATOM 0 HB3 TRP A 10 2.487 -7.596 -2.156 1.00 15.00 H new ATOM 0 HD1 TRP A 10 1.629 -5.112 -4.204 1.00 15.00 H new ATOM 0 HE1 TRP A 10 -0.458 -5.464 -5.681 1.00 15.00 H new ATOM 0 HE3 TRP A 10 -0.631 -8.808 -1.537 1.00 15.00 H new ATOM 0 HZ2 TRP A 10 -2.799 -7.138 -5.675 1.00 15.00 H new ATOM 0 HZ3 TRP A 10 -2.791 -9.765 -2.278 1.00 15.00 H new ATOM 0 HH2 TRP A 10 -3.882 -8.936 -4.346 1.00 15.00 H new ATOM 218 N LYS A 11 3.243 -6.197 0.306 1.00 15.00 N ATOM 219 CA LYS A 11 4.213 -5.814 1.362 1.00 15.00 C ATOM 220 C LYS A 11 5.186 -4.829 0.734 1.00 15.00 C ATOM 221 O LYS A 11 6.376 -4.862 0.976 1.00 15.00 O ATOM 222 CB LYS A 11 4.933 -7.099 1.781 1.00 15.00 C ATOM 223 CG LYS A 11 5.337 -7.896 0.541 1.00 15.00 C ATOM 224 CD LYS A 11 4.306 -8.997 0.305 1.00 15.00 C ATOM 225 CE LYS A 11 4.097 -9.194 -1.199 1.00 15.00 C ATOM 226 NZ LYS A 11 4.895 -10.403 -1.542 1.00 15.00 N ATOM 0 H LYS A 11 3.563 -6.021 -0.646 1.00 15.00 H new ATOM 0 HA LYS A 11 3.746 -5.354 2.233 1.00 15.00 H new ATOM 0 HB2 LYS A 11 5.816 -6.855 2.371 1.00 15.00 H new ATOM 0 HB3 LYS A 11 4.282 -7.701 2.415 1.00 15.00 H new ATOM 0 HG2 LYS A 11 5.393 -7.240 -0.327 1.00 15.00 H new ATOM 0 HG3 LYS A 11 6.328 -8.330 0.678 1.00 15.00 H new ATOM 0 HD2 LYS A 11 4.643 -9.928 0.760 1.00 15.00 H new ATOM 0 HD3 LYS A 11 3.362 -8.733 0.782 1.00 15.00 H new ATOM 0 HE2 LYS A 11 3.043 -9.336 -1.436 1.00 15.00 H new ATOM 0 HE3 LYS A 11 4.436 -8.324 -1.762 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 4.802 -10.603 -2.558 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 5.895 -10.236 -1.312 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 4.545 -11.216 -0.996 1.00 15.00 H new ATOM 240 N LYS A 12 4.661 -3.979 -0.114 1.00 15.00 N ATOM 241 CA LYS A 12 5.492 -2.983 -0.842 1.00 15.00 C ATOM 242 C LYS A 12 6.714 -2.548 -0.024 1.00 15.00 C ATOM 243 O LYS A 12 7.821 -2.835 -0.450 1.00 15.00 O ATOM 244 CB LYS A 12 4.558 -1.798 -1.072 1.00 15.00 C ATOM 245 CG LYS A 12 3.519 -2.160 -2.136 1.00 15.00 C ATOM 246 CD LYS A 12 4.218 -2.406 -3.476 1.00 15.00 C ATOM 247 CE LYS A 12 3.565 -1.548 -4.564 1.00 15.00 C ATOM 248 NZ LYS A 12 4.277 -0.241 -4.499 1.00 15.00 N ATOM 249 OXT LYS A 12 6.522 -1.936 1.014 1.00 15.00 O ATOM 0 H LYS A 12 3.666 -3.937 -0.334 1.00 15.00 H new ATOM 0 HA LYS A 12 5.889 -3.398 -1.768 1.00 15.00 H new ATOM 0 HB2 LYS A 12 4.060 -1.529 -0.140 1.00 15.00 H new ATOM 0 HB3 LYS A 12 5.131 -0.927 -1.391 1.00 15.00 H new ATOM 0 HG2 LYS A 12 2.969 -3.051 -1.833 1.00 15.00 H new ATOM 0 HG3 LYS A 12 2.791 -1.355 -2.237 1.00 15.00 H new ATOM 0 HD2 LYS A 12 5.277 -2.163 -3.395 1.00 15.00 H new ATOM 0 HD3 LYS A 12 4.153 -3.461 -3.743 1.00 15.00 H new ATOM 0 HE2 LYS A 12 3.671 -2.008 -5.547 1.00 15.00 H new ATOM 0 HE3 LYS A 12 2.497 -1.426 -4.383 1.00 15.00 H new ATOM 0 HZ1 LYS A 12 3.886 0.403 -5.216 1.00 15.00 H new ATOM 0 HZ2 LYS A 12 4.153 0.176 -3.554 1.00 15.00 H new ATOM 0 HZ3 LYS A 12 5.290 -0.388 -4.682 1.00 15.00 H new TER 263 LYS A 12