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 Single : A 1 ARG N :NH3+ 153:sc= -0.087 (180deg=-0.422) USER MOD Single : A 2 GLN : amide:sc= -0.11 K(o=-0.11,f=-0.67) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 1.331 10.246 -5.391 1.00 15.00 N ATOM 2 CA ARG A 1 1.988 9.093 -4.709 1.00 15.00 C ATOM 3 C ARG A 1 1.337 8.849 -3.344 1.00 15.00 C ATOM 4 O ARG A 1 1.314 9.718 -2.494 1.00 15.00 O ATOM 5 CB ARG A 1 3.452 9.511 -4.539 1.00 15.00 C ATOM 6 CG ARG A 1 4.339 8.671 -5.459 1.00 15.00 C ATOM 7 CD ARG A 1 3.993 8.982 -6.909 1.00 15.00 C ATOM 8 NE ARG A 1 4.629 10.301 -7.189 1.00 15.00 N ATOM 9 CZ ARG A 1 4.437 10.886 -8.340 1.00 15.00 C ATOM 10 NH1 ARG A 1 3.251 11.323 -8.660 1.00 15.00 N ATOM 11 NH2 ARG A 1 5.432 11.032 -9.172 1.00 15.00 N ATOM 0 H1 ARG A 1 2.006 10.694 -6.044 1.00 15.00 H new ATOM 0 H2 ARG A 1 0.505 9.909 -5.925 1.00 15.00 H new ATOM 0 H3 ARG A 1 1.024 10.941 -4.680 1.00 15.00 H new ATOM 0 HA ARG A 1 1.894 8.168 -5.278 1.00 15.00 H new ATOM 0 HB2 ARG A 1 3.568 10.569 -4.774 1.00 15.00 H new ATOM 0 HB3 ARG A 1 3.760 9.379 -3.502 1.00 15.00 H new ATOM 0 HG2 ARG A 1 5.390 8.889 -5.269 1.00 15.00 H new ATOM 0 HG3 ARG A 1 4.191 7.610 -5.257 1.00 15.00 H new ATOM 0 HD2 ARG A 1 4.374 8.211 -7.579 1.00 15.00 H new ATOM 0 HD3 ARG A 1 2.914 9.026 -7.055 1.00 15.00 H new ATOM 0 HE ARG A 1 5.214 10.746 -6.482 1.00 15.00 H new ATOM 0 HH11 ARG A 1 2.473 11.208 -8.011 1.00 15.00 H new ATOM 0 HH12 ARG A 1 3.101 11.780 -9.560 1.00 15.00 H new ATOM 0 HH21 ARG A 1 6.360 10.689 -8.923 1.00 15.00 H new ATOM 0 HH22 ARG A 1 5.282 11.489 -10.071 1.00 15.00 H new ATOM 27 N GLN A 2 0.809 7.673 -3.129 1.00 15.00 N ATOM 28 CA GLN A 2 0.160 7.373 -1.819 1.00 15.00 C ATOM 29 C GLN A 2 0.771 6.114 -1.203 1.00 15.00 C ATOM 30 O GLN A 2 1.088 6.082 -0.034 1.00 15.00 O ATOM 31 CB GLN A 2 -1.317 7.152 -2.147 1.00 15.00 C ATOM 32 CG GLN A 2 -2.177 8.082 -1.289 1.00 15.00 C ATOM 33 CD GLN A 2 -1.929 9.533 -1.701 1.00 15.00 C ATOM 34 OE1 GLN A 2 -1.868 9.843 -2.874 1.00 15.00 O ATOM 35 NE2 GLN A 2 -1.783 10.442 -0.777 1.00 15.00 N ATOM 0 H GLN A 2 0.799 6.908 -3.803 1.00 15.00 H new ATOM 0 HA GLN A 2 0.298 8.177 -1.096 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -1.498 7.345 -3.204 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -1.590 6.113 -1.961 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -3.231 7.834 -1.410 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -1.937 7.946 -0.234 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -1.834 10.181 0.208 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -1.618 11.414 -1.039 1.00 15.00 H new ATOM 44 N ILE A 3 0.960 5.094 -1.994 1.00 15.00 N ATOM 45 CA ILE A 3 1.568 3.835 -1.503 1.00 15.00 C ATOM 46 C ILE A 3 1.078 3.427 -0.100 1.00 15.00 C ATOM 47 O ILE A 3 1.827 2.922 0.713 1.00 15.00 O ATOM 48 CB ILE A 3 3.064 4.125 -1.554 1.00 15.00 C ATOM 49 CG1 ILE A 3 3.766 2.839 -1.945 1.00 15.00 C ATOM 50 CG2 ILE A 3 3.603 4.644 -0.212 1.00 15.00 C ATOM 51 CD1 ILE A 3 3.477 1.772 -0.889 1.00 15.00 C ATOM 0 H ILE A 3 0.711 5.085 -2.983 1.00 15.00 H new ATOM 0 HA ILE A 3 1.287 2.974 -2.109 1.00 15.00 H new ATOM 0 HB ILE A 3 3.252 4.913 -2.284 1.00 15.00 H new ATOM 0 HG12 ILE A 3 3.420 2.504 -2.923 1.00 15.00 H new ATOM 0 HG13 ILE A 3 4.840 3.006 -2.027 1.00 15.00 H new ATOM 0 HG21 ILE A 3 4.672 4.836 -0.299 1.00 15.00 H new ATOM 0 HG22 ILE A 3 3.089 5.568 0.054 1.00 15.00 H new ATOM 0 HG23 ILE A 3 3.430 3.897 0.563 1.00 15.00 H new ATOM 0 HD11 ILE A 3 3.978 0.844 -1.163 1.00 15.00 H new ATOM 0 HD12 ILE A 3 3.844 2.110 0.080 1.00 15.00 H new ATOM 0 HD13 ILE A 3 2.402 1.600 -0.830 1.00 15.00 H new ATOM 63 N LYS A 4 -0.176 3.615 0.184 1.00 15.00 N ATOM 64 CA LYS A 4 -0.701 3.208 1.510 1.00 15.00 C ATOM 65 C LYS A 4 -1.684 2.055 1.332 1.00 15.00 C ATOM 66 O LYS A 4 -1.595 1.042 1.995 1.00 15.00 O ATOM 67 CB LYS A 4 -1.377 4.454 2.050 1.00 15.00 C ATOM 68 CG LYS A 4 -0.341 5.561 2.121 1.00 15.00 C ATOM 69 CD LYS A 4 -0.353 6.206 3.508 1.00 15.00 C ATOM 70 CE LYS A 4 -0.606 7.711 3.378 1.00 15.00 C ATOM 71 NZ LYS A 4 -2.033 7.895 3.765 1.00 15.00 N ATOM 0 H LYS A 4 -0.861 4.033 -0.446 1.00 15.00 H new ATOM 0 HA LYS A 4 0.069 2.852 2.195 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.204 4.748 1.404 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -1.796 4.262 3.038 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.649 5.157 1.908 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.549 6.313 1.360 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.127 5.750 4.125 1.00 15.00 H new ATOM 0 HD3 LYS A 4 0.599 6.030 4.009 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.057 8.281 4.030 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -0.425 8.055 2.360 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -2.283 8.903 3.701 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -2.640 7.346 3.123 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -2.173 7.565 4.741 1.00 15.00 H new ATOM 85 N ILE A 5 -2.586 2.184 0.402 1.00 15.00 N ATOM 86 CA ILE A 5 -3.540 1.072 0.133 1.00 15.00 C ATOM 87 C ILE A 5 -2.770 -0.037 -0.585 1.00 15.00 C ATOM 88 O ILE A 5 -3.203 -1.169 -0.678 1.00 15.00 O ATOM 89 CB ILE A 5 -4.617 1.669 -0.779 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.119 2.999 -0.206 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.790 0.693 -0.890 1.00 15.00 C ATOM 92 CD1 ILE A 5 -5.305 2.879 1.308 1.00 15.00 C ATOM 0 H ILE A 5 -2.705 3.010 -0.184 1.00 15.00 H new ATOM 0 HA ILE A 5 -3.989 0.654 1.034 1.00 15.00 H new ATOM 0 HB ILE A 5 -4.187 1.845 -1.765 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.408 3.793 -0.432 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -6.063 3.274 -0.676 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.556 1.117 -1.539 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.440 -0.250 -1.310 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -6.210 0.515 0.100 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -5.662 3.828 1.707 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -6.034 2.098 1.524 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -4.352 2.625 1.773 1.00 15.00 H new ATOM 104 N TRP A 6 -1.608 0.306 -1.072 1.00 15.00 N ATOM 105 CA TRP A 6 -0.741 -0.675 -1.775 1.00 15.00 C ATOM 106 C TRP A 6 0.100 -1.394 -0.751 1.00 15.00 C ATOM 107 O TRP A 6 0.077 -2.601 -0.619 1.00 15.00 O ATOM 108 CB TRP A 6 0.166 0.183 -2.653 1.00 15.00 C ATOM 109 CG TRP A 6 -0.624 0.778 -3.746 1.00 15.00 C ATOM 110 CD1 TRP A 6 -0.687 0.272 -4.972 1.00 15.00 C ATOM 111 CD2 TRP A 6 -1.448 1.969 -3.740 1.00 15.00 C ATOM 112 NE1 TRP A 6 -1.509 1.060 -5.747 1.00 15.00 N ATOM 113 CE2 TRP A 6 -2.006 2.127 -5.028 1.00 15.00 C ATOM 114 CE3 TRP A 6 -1.764 2.913 -2.754 1.00 15.00 C ATOM 115 CZ2 TRP A 6 -2.852 3.187 -5.331 1.00 15.00 C ATOM 116 CZ3 TRP A 6 -2.619 3.988 -3.052 1.00 15.00 C ATOM 117 CH2 TRP A 6 -3.162 4.124 -4.340 1.00 15.00 C ATOM 0 H TRP A 6 -1.218 1.246 -1.009 1.00 15.00 H new ATOM 0 HA TRP A 6 -1.304 -1.413 -2.346 1.00 15.00 H new ATOM 0 HB2 TRP A 6 0.630 0.969 -2.056 1.00 15.00 H new ATOM 0 HB3 TRP A 6 0.973 -0.424 -3.063 1.00 15.00 H new ATOM 0 HD1 TRP A 6 -0.175 -0.617 -5.308 1.00 15.00 H new ATOM 0 HE1 TRP A 6 -1.723 0.878 -6.728 1.00 15.00 H new ATOM 0 HE3 TRP A 6 -1.349 2.814 -1.762 1.00 15.00 H new ATOM 0 HZ2 TRP A 6 -3.267 3.286 -6.323 1.00 15.00 H new ATOM 0 HZ3 TRP A 6 -2.859 4.712 -2.288 1.00 15.00 H new ATOM 0 HH2 TRP A 6 -3.818 4.952 -4.565 1.00 15.00 H new ATOM 128 N PHE A 7 0.824 -0.624 -0.008 1.00 15.00 N ATOM 129 CA PHE A 7 1.684 -1.189 1.071 1.00 15.00 C ATOM 130 C PHE A 7 0.846 -2.128 1.944 1.00 15.00 C ATOM 131 O PHE A 7 1.361 -2.965 2.659 1.00 15.00 O ATOM 132 CB PHE A 7 2.129 0.030 1.885 1.00 15.00 C ATOM 133 CG PHE A 7 2.931 -0.422 3.081 1.00 15.00 C ATOM 134 CD1 PHE A 7 2.277 -0.781 4.266 1.00 15.00 C ATOM 135 CD2 PHE A 7 4.326 -0.482 3.005 1.00 15.00 C ATOM 136 CE1 PHE A 7 3.020 -1.200 5.375 1.00 15.00 C ATOM 137 CE2 PHE A 7 5.070 -0.900 4.114 1.00 15.00 C ATOM 138 CZ PHE A 7 4.417 -1.259 5.300 1.00 15.00 C ATOM 0 H PHE A 7 0.863 0.391 -0.098 1.00 15.00 H new ATOM 0 HA PHE A 7 2.530 -1.759 0.688 1.00 15.00 H new ATOM 0 HB2 PHE A 7 2.728 0.695 1.263 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.258 0.598 2.213 1.00 15.00 H new ATOM 0 HD1 PHE A 7 1.200 -0.734 4.324 1.00 15.00 H new ATOM 0 HD2 PHE A 7 4.829 -0.206 2.090 1.00 15.00 H new ATOM 0 HE1 PHE A 7 2.516 -1.478 6.289 1.00 15.00 H new ATOM 0 HE2 PHE A 7 6.147 -0.946 4.055 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.991 -1.581 6.156 1.00 15.00 H new ATOM 148 N ARG A 8 -0.447 -1.966 1.895 1.00 15.00 N ATOM 149 CA ARG A 8 -1.352 -2.797 2.710 1.00 15.00 C ATOM 150 C ARG A 8 -1.890 -3.986 1.906 1.00 15.00 C ATOM 151 O ARG A 8 -2.411 -4.934 2.460 1.00 15.00 O ATOM 152 CB ARG A 8 -2.461 -1.821 3.047 1.00 15.00 C ATOM 153 CG ARG A 8 -3.082 -2.197 4.382 1.00 15.00 C ATOM 154 CD ARG A 8 -2.033 -1.959 5.465 1.00 15.00 C ATOM 155 NE ARG A 8 -2.648 -0.971 6.395 1.00 15.00 N ATOM 156 CZ ARG A 8 -2.182 -0.837 7.606 1.00 15.00 C ATOM 157 NH1 ARG A 8 -2.250 -1.835 8.445 1.00 15.00 N ATOM 158 NH2 ARG A 8 -1.647 0.293 7.979 1.00 15.00 N ATOM 0 H ARG A 8 -0.916 -1.275 1.309 1.00 15.00 H new ATOM 0 HA ARG A 8 -0.873 -3.239 3.584 1.00 15.00 H new ATOM 0 HB2 ARG A 8 -2.065 -0.806 3.091 1.00 15.00 H new ATOM 0 HB3 ARG A 8 -3.220 -1.833 2.265 1.00 15.00 H new ATOM 0 HG2 ARG A 8 -3.972 -1.597 4.573 1.00 15.00 H new ATOM 0 HG3 ARG A 8 -3.397 -3.241 4.377 1.00 15.00 H new ATOM 0 HD2 ARG A 8 -1.785 -2.885 5.983 1.00 15.00 H new ATOM 0 HD3 ARG A 8 -1.107 -1.574 5.038 1.00 15.00 H new ATOM 0 HE ARG A 8 -3.434 -0.399 6.085 1.00 15.00 H new ATOM 0 HH11 ARG A 8 -2.667 -2.719 8.153 1.00 15.00 H new ATOM 0 HH12 ARG A 8 -1.886 -1.731 9.392 1.00 15.00 H new ATOM 0 HH21 ARG A 8 -1.593 1.073 7.323 1.00 15.00 H new ATOM 0 HH22 ARG A 8 -1.283 0.397 8.926 1.00 15.00 H new ATOM 172 N LYS A 9 -1.773 -3.945 0.604 1.00 15.00 N ATOM 173 CA LYS A 9 -2.284 -5.073 -0.229 1.00 15.00 C ATOM 174 C LYS A 9 -1.268 -6.217 -0.253 1.00 15.00 C ATOM 175 O LYS A 9 -1.563 -7.328 0.144 1.00 15.00 O ATOM 176 CB LYS A 9 -2.459 -4.483 -1.629 1.00 15.00 C ATOM 177 CG LYS A 9 -3.928 -4.123 -1.855 1.00 15.00 C ATOM 178 CD LYS A 9 -4.759 -5.402 -1.962 1.00 15.00 C ATOM 179 CE LYS A 9 -6.196 -5.047 -2.354 1.00 15.00 C ATOM 180 NZ LYS A 9 -6.717 -6.258 -3.046 1.00 15.00 N ATOM 0 H LYS A 9 -1.346 -3.180 0.082 1.00 15.00 H new ATOM 0 HA LYS A 9 -3.215 -5.484 0.160 1.00 15.00 H new ATOM 0 HB2 LYS A 9 -1.836 -3.596 -1.741 1.00 15.00 H new ATOM 0 HB3 LYS A 9 -2.130 -5.201 -2.381 1.00 15.00 H new ATOM 0 HG2 LYS A 9 -4.293 -3.508 -1.032 1.00 15.00 H new ATOM 0 HG3 LYS A 9 -4.032 -3.532 -2.765 1.00 15.00 H new ATOM 0 HD2 LYS A 9 -4.323 -6.070 -2.704 1.00 15.00 H new ATOM 0 HD3 LYS A 9 -4.751 -5.934 -1.011 1.00 15.00 H new ATOM 0 HE2 LYS A 9 -6.796 -4.805 -1.477 1.00 15.00 H new ATOM 0 HE3 LYS A 9 -6.223 -4.176 -3.009 1.00 15.00 H new ATOM 0 HZ1 LYS A 9 -7.699 -6.091 -3.345 1.00 15.00 H new ATOM 0 HZ2 LYS A 9 -6.130 -6.460 -3.881 1.00 15.00 H new ATOM 0 HZ3 LYS A 9 -6.686 -7.069 -2.396 1.00 15.00 H new ATOM 194 N TRP A 10 -0.077 -5.955 -0.716 1.00 15.00 N ATOM 195 CA TRP A 10 0.958 -7.016 -0.773 1.00 15.00 C ATOM 196 C TRP A 10 1.743 -7.030 0.550 1.00 15.00 C ATOM 197 O TRP A 10 1.201 -7.312 1.601 1.00 15.00 O ATOM 198 CB TRP A 10 1.855 -6.604 -1.949 1.00 15.00 C ATOM 199 CG TRP A 10 1.038 -6.099 -3.091 1.00 15.00 C ATOM 200 CD1 TRP A 10 1.391 -5.064 -3.876 1.00 15.00 C ATOM 201 CD2 TRP A 10 -0.249 -6.565 -3.583 1.00 15.00 C ATOM 202 NE1 TRP A 10 0.406 -4.873 -4.826 1.00 15.00 N ATOM 203 CE2 TRP A 10 -0.625 -5.772 -4.687 1.00 15.00 C ATOM 204 CE3 TRP A 10 -1.109 -7.587 -3.186 1.00 15.00 C ATOM 205 CZ2 TRP A 10 -1.819 -5.989 -5.373 1.00 15.00 C ATOM 206 CZ3 TRP A 10 -2.315 -7.816 -3.868 1.00 15.00 C ATOM 207 CH2 TRP A 10 -2.670 -7.016 -4.962 1.00 15.00 C ATOM 0 H TRP A 10 0.222 -5.042 -1.059 1.00 15.00 H new ATOM 0 HA TRP A 10 0.550 -8.018 -0.909 1.00 15.00 H new ATOM 0 HB2 TRP A 10 2.553 -5.831 -1.626 1.00 15.00 H new ATOM 0 HB3 TRP A 10 2.452 -7.457 -2.273 1.00 15.00 H new ATOM 0 HD1 TRP A 10 2.294 -4.480 -3.779 1.00 15.00 H new ATOM 0 HE1 TRP A 10 0.440 -4.151 -5.545 1.00 15.00 H new ATOM 0 HE3 TRP A 10 -0.845 -8.210 -2.344 1.00 15.00 H new ATOM 0 HZ2 TRP A 10 -2.083 -5.367 -6.216 1.00 15.00 H new ATOM 0 HZ3 TRP A 10 -2.971 -8.612 -3.548 1.00 15.00 H new ATOM 0 HH2 TRP A 10 -3.598 -7.193 -5.485 1.00 15.00 H new ATOM 218 N LYS A 11 3.008 -6.704 0.507 1.00 15.00 N ATOM 219 CA LYS A 11 3.838 -6.665 1.736 1.00 15.00 C ATOM 220 C LYS A 11 5.033 -5.773 1.436 1.00 15.00 C ATOM 221 O LYS A 11 6.134 -6.002 1.897 1.00 15.00 O ATOM 222 CB LYS A 11 4.284 -8.105 2.004 1.00 15.00 C ATOM 223 CG LYS A 11 4.702 -8.775 0.695 1.00 15.00 C ATOM 224 CD LYS A 11 3.541 -9.625 0.180 1.00 15.00 C ATOM 225 CE LYS A 11 3.454 -9.510 -1.345 1.00 15.00 C ATOM 226 NZ LYS A 11 3.951 -10.817 -1.858 1.00 15.00 N ATOM 0 H LYS A 11 3.506 -6.459 -0.349 1.00 15.00 H new ATOM 0 HA LYS A 11 3.309 -6.276 2.606 1.00 15.00 H new ATOM 0 HB2 LYS A 11 5.117 -8.112 2.708 1.00 15.00 H new ATOM 0 HB3 LYS A 11 3.472 -8.666 2.466 1.00 15.00 H new ATOM 0 HG2 LYS A 11 4.974 -8.021 -0.044 1.00 15.00 H new ATOM 0 HG3 LYS A 11 5.583 -9.397 0.855 1.00 15.00 H new ATOM 0 HD2 LYS A 11 3.684 -10.666 0.468 1.00 15.00 H new ATOM 0 HD3 LYS A 11 2.606 -9.294 0.633 1.00 15.00 H new ATOM 0 HE2 LYS A 11 2.430 -9.322 -1.669 1.00 15.00 H new ATOM 0 HE3 LYS A 11 4.062 -8.684 -1.714 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 3.922 -10.816 -2.898 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 4.930 -10.966 -1.539 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 3.349 -11.584 -1.496 1.00 15.00 H new ATOM 240 N LYS A 12 4.808 -4.774 0.616 1.00 15.00 N ATOM 241 CA LYS A 12 5.890 -3.849 0.199 1.00 15.00 C ATOM 242 C LYS A 12 6.892 -3.598 1.335 1.00 15.00 C ATOM 243 O LYS A 12 6.639 -2.715 2.139 1.00 15.00 O ATOM 244 CB LYS A 12 5.170 -2.553 -0.176 1.00 15.00 C ATOM 245 CG LYS A 12 4.326 -2.772 -1.437 1.00 15.00 C ATOM 246 CD LYS A 12 5.238 -3.169 -2.602 1.00 15.00 C ATOM 247 CE LYS A 12 4.680 -4.415 -3.296 1.00 15.00 C ATOM 248 NZ LYS A 12 5.867 -5.278 -3.547 1.00 15.00 N ATOM 249 OXT LYS A 12 7.893 -4.294 1.380 1.00 15.00 O ATOM 0 H LYS A 12 3.895 -4.563 0.213 1.00 15.00 H new ATOM 0 HA LYS A 12 6.472 -4.261 -0.626 1.00 15.00 H new ATOM 0 HB2 LYS A 12 4.533 -2.229 0.647 1.00 15.00 H new ATOM 0 HB3 LYS A 12 5.897 -1.759 -0.348 1.00 15.00 H new ATOM 0 HG2 LYS A 12 3.585 -3.551 -1.260 1.00 15.00 H new ATOM 0 HG3 LYS A 12 3.779 -1.862 -1.684 1.00 15.00 H new ATOM 0 HD2 LYS A 12 5.312 -2.347 -3.314 1.00 15.00 H new ATOM 0 HD3 LYS A 12 6.246 -3.366 -2.236 1.00 15.00 H new ATOM 0 HE2 LYS A 12 3.948 -4.923 -2.668 1.00 15.00 H new ATOM 0 HE3 LYS A 12 4.176 -4.156 -4.227 1.00 15.00 H new ATOM 0 HZ1 LYS A 12 5.566 -6.153 -4.021 1.00 15.00 H new ATOM 0 HZ2 LYS A 12 6.543 -4.771 -4.153 1.00 15.00 H new ATOM 0 HZ3 LYS A 12 6.322 -5.514 -2.642 1.00 15.00 H new TER 263 LYS A 12