USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 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+ -175:sc= 0 (180deg=-0.0174) USER MOD Single : A 2 GLN : amide:sc= -0.339 X(o=-0.34,f=-0.38) 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+ -132:sc= -0.103 (180deg=-0.369) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.567 8.199 -4.986 1.00 15.00 N ATOM 2 CA ARG A 1 2.057 9.407 -4.275 1.00 15.00 C ATOM 3 C ARG A 1 1.312 8.996 -3.002 1.00 15.00 C ATOM 4 O ARG A 1 1.465 9.602 -1.960 1.00 15.00 O ATOM 5 CB ARG A 1 1.101 10.074 -5.265 1.00 15.00 C ATOM 6 CG ARG A 1 1.770 11.297 -5.890 1.00 15.00 C ATOM 7 CD ARG A 1 1.582 12.510 -4.981 1.00 15.00 C ATOM 8 NE ARG A 1 2.619 12.371 -3.921 1.00 15.00 N ATOM 9 CZ ARG A 1 2.388 12.826 -2.720 1.00 15.00 C ATOM 10 NH1 ARG A 1 1.528 12.221 -1.946 1.00 15.00 N ATOM 11 NH2 ARG A 1 3.017 13.887 -2.291 1.00 15.00 N ATOM 0 H1 ARG A 1 3.142 8.493 -5.801 1.00 15.00 H new ATOM 0 H2 ARG A 1 3.150 7.634 -4.336 1.00 15.00 H new ATOM 0 H3 ARG A 1 1.764 7.626 -5.317 1.00 15.00 H new ATOM 0 HA ARG A 1 2.860 10.077 -3.970 1.00 15.00 H new ATOM 0 HB2 ARG A 1 0.818 9.366 -6.044 1.00 15.00 H new ATOM 0 HB3 ARG A 1 0.184 10.371 -4.755 1.00 15.00 H new ATOM 0 HG2 ARG A 1 2.832 11.105 -6.040 1.00 15.00 H new ATOM 0 HG3 ARG A 1 1.340 11.496 -6.872 1.00 15.00 H new ATOM 0 HD2 ARG A 1 1.708 13.440 -5.535 1.00 15.00 H new ATOM 0 HD3 ARG A 1 0.580 12.528 -4.551 1.00 15.00 H new ATOM 0 HE ARG A 1 3.509 11.920 -4.134 1.00 15.00 H new ATOM 0 HH11 ARG A 1 1.036 11.392 -2.280 1.00 15.00 H new ATOM 0 HH12 ARG A 1 1.348 12.577 -1.007 1.00 15.00 H new ATOM 0 HH21 ARG A 1 3.689 14.360 -2.895 1.00 15.00 H new ATOM 0 HH22 ARG A 1 2.836 14.242 -1.352 1.00 15.00 H new ATOM 27 N GLN A 2 0.506 7.970 -3.080 1.00 15.00 N ATOM 28 CA GLN A 2 -0.250 7.519 -1.876 1.00 15.00 C ATOM 29 C GLN A 2 0.400 6.276 -1.276 1.00 15.00 C ATOM 30 O GLN A 2 0.714 6.238 -0.106 1.00 15.00 O ATOM 31 CB GLN A 2 -1.655 7.203 -2.383 1.00 15.00 C ATOM 32 CG GLN A 2 -2.674 7.528 -1.289 1.00 15.00 C ATOM 33 CD GLN A 2 -2.673 9.032 -1.016 1.00 15.00 C ATOM 34 OE1 GLN A 2 -2.873 9.825 -1.915 1.00 15.00 O ATOM 35 NE2 GLN A 2 -2.456 9.462 0.197 1.00 15.00 N ATOM 0 H GLN A 2 0.339 7.425 -3.926 1.00 15.00 H new ATOM 0 HA GLN A 2 -0.263 8.276 -1.091 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -1.869 7.784 -3.280 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -1.726 6.151 -2.661 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -3.668 7.205 -1.597 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -2.430 6.983 -0.377 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -2.288 8.797 0.952 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -2.454 10.463 0.390 1.00 15.00 H new ATOM 44 N ILE A 3 0.628 5.273 -2.080 1.00 15.00 N ATOM 45 CA ILE A 3 1.281 4.031 -1.602 1.00 15.00 C ATOM 46 C ILE A 3 0.839 3.623 -0.182 1.00 15.00 C ATOM 47 O ILE A 3 1.625 3.157 0.618 1.00 15.00 O ATOM 48 CB ILE A 3 2.765 4.364 -1.694 1.00 15.00 C ATOM 49 CG1 ILE A 3 3.498 3.094 -2.083 1.00 15.00 C ATOM 50 CG2 ILE A 3 3.315 4.922 -0.373 1.00 15.00 C ATOM 51 CD1 ILE A 3 3.266 2.032 -1.010 1.00 15.00 C ATOM 0 H ILE A 3 0.382 5.267 -3.070 1.00 15.00 H new ATOM 0 HA ILE A 3 1.009 3.158 -2.195 1.00 15.00 H new ATOM 0 HB ILE A 3 2.914 5.143 -2.441 1.00 15.00 H new ATOM 0 HG12 ILE A 3 3.142 2.736 -3.049 1.00 15.00 H new ATOM 0 HG13 ILE A 3 4.564 3.293 -2.190 1.00 15.00 H new ATOM 0 HG21 ILE A 3 4.376 5.145 -0.486 1.00 15.00 H new ATOM 0 HG22 ILE A 3 2.778 5.834 -0.112 1.00 15.00 H new ATOM 0 HG23 ILE A 3 3.182 4.184 0.418 1.00 15.00 H new ATOM 0 HD11 ILE A 3 3.791 1.117 -1.284 1.00 15.00 H new ATOM 0 HD12 ILE A 3 3.643 2.393 -0.053 1.00 15.00 H new ATOM 0 HD13 ILE A 3 2.199 1.827 -0.926 1.00 15.00 H new ATOM 63 N LYS A 4 -0.415 3.768 0.128 1.00 15.00 N ATOM 64 CA LYS A 4 -0.893 3.359 1.471 1.00 15.00 C ATOM 65 C LYS A 4 -1.875 2.203 1.320 1.00 15.00 C ATOM 66 O LYS A 4 -1.788 1.205 2.008 1.00 15.00 O ATOM 67 CB LYS A 4 -1.555 4.602 2.037 1.00 15.00 C ATOM 68 CG LYS A 4 -0.490 5.671 2.220 1.00 15.00 C ATOM 69 CD LYS A 4 -0.538 6.208 3.651 1.00 15.00 C ATOM 70 CE LYS A 4 0.681 7.099 3.904 1.00 15.00 C ATOM 71 NZ LYS A 4 0.285 7.981 5.037 1.00 15.00 N ATOM 0 H LYS A 4 -1.129 4.152 -0.491 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.100 3.007 2.131 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.336 4.956 1.364 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -2.034 4.376 2.990 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.496 5.255 2.010 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.651 6.483 1.511 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.455 6.776 3.807 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -0.551 5.381 4.361 1.00 15.00 H new ATOM 0 HE2 LYS A 4 1.559 6.504 4.155 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.934 7.683 3.019 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 1.071 8.622 5.269 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -0.549 8.540 4.767 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 0.057 7.398 5.867 1.00 15.00 H new ATOM 85 N ILE A 5 -2.774 2.306 0.382 1.00 15.00 N ATOM 86 CA ILE A 5 -3.723 1.185 0.136 1.00 15.00 C ATOM 87 C ILE A 5 -2.948 0.072 -0.570 1.00 15.00 C ATOM 88 O ILE A 5 -3.370 -1.065 -0.642 1.00 15.00 O ATOM 89 CB ILE A 5 -4.808 1.764 -0.779 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.300 3.109 -0.234 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.985 0.789 -0.854 1.00 15.00 C ATOM 92 CD1 ILE A 5 -5.476 3.027 1.285 1.00 15.00 C ATOM 0 H ILE A 5 -2.893 3.117 -0.225 1.00 15.00 H new ATOM 0 HA ILE A 5 -4.166 0.776 1.044 1.00 15.00 H new ATOM 0 HB ILE A 5 -4.387 1.915 -1.773 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.587 3.895 -0.484 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -6.246 3.377 -0.704 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.757 1.200 -1.504 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.642 -0.165 -1.255 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -6.395 0.636 0.144 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -5.826 3.988 1.663 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -6.206 2.255 1.525 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -4.521 2.780 1.749 1.00 15.00 H new ATOM 104 N TRP A 6 -1.792 0.418 -1.070 1.00 15.00 N ATOM 105 CA TRP A 6 -0.915 -0.562 -1.763 1.00 15.00 C ATOM 106 C TRP A 6 -0.069 -1.263 -0.732 1.00 15.00 C ATOM 107 O TRP A 6 -0.067 -2.470 -0.597 1.00 15.00 O ATOM 108 CB TRP A 6 -0.016 0.297 -2.646 1.00 15.00 C ATOM 109 CG TRP A 6 -0.805 0.849 -3.760 1.00 15.00 C ATOM 110 CD1 TRP A 6 -0.846 0.312 -4.975 1.00 15.00 C ATOM 111 CD2 TRP A 6 -1.653 2.022 -3.790 1.00 15.00 C ATOM 112 NE1 TRP A 6 -1.676 1.067 -5.776 1.00 15.00 N ATOM 113 CE2 TRP A 6 -2.200 2.141 -5.086 1.00 15.00 C ATOM 114 CE3 TRP A 6 -1.996 2.981 -2.829 1.00 15.00 C ATOM 115 CZ2 TRP A 6 -3.062 3.178 -5.422 1.00 15.00 C ATOM 116 CZ3 TRP A 6 -2.867 4.033 -3.159 1.00 15.00 C ATOM 117 CH2 TRP A 6 -3.400 4.130 -4.456 1.00 15.00 C ATOM 0 H TRP A 6 -1.412 1.364 -1.024 1.00 15.00 H new ATOM 0 HA TRP A 6 -1.470 -1.311 -2.328 1.00 15.00 H new ATOM 0 HB2 TRP A 6 0.421 1.106 -2.060 1.00 15.00 H new ATOM 0 HB3 TRP A 6 0.810 -0.300 -3.032 1.00 15.00 H new ATOM 0 HD1 TRP A 6 -0.314 -0.575 -5.286 1.00 15.00 H new ATOM 0 HE1 TRP A 6 -1.877 0.858 -6.754 1.00 15.00 H new ATOM 0 HE3 TRP A 6 -1.590 2.912 -1.831 1.00 15.00 H new ATOM 0 HZ2 TRP A 6 -3.467 3.248 -6.421 1.00 15.00 H new ATOM 0 HZ3 TRP A 6 -3.128 4.770 -2.414 1.00 15.00 H new ATOM 0 HH2 TRP A 6 -4.070 4.939 -4.706 1.00 15.00 H new ATOM 128 N PHE A 7 0.632 -0.476 0.014 1.00 15.00 N ATOM 129 CA PHE A 7 1.496 -1.022 1.100 1.00 15.00 C ATOM 130 C PHE A 7 0.663 -1.954 1.985 1.00 15.00 C ATOM 131 O PHE A 7 1.183 -2.773 2.718 1.00 15.00 O ATOM 132 CB PHE A 7 1.940 0.211 1.896 1.00 15.00 C ATOM 133 CG PHE A 7 2.684 -0.217 3.144 1.00 15.00 C ATOM 134 CD1 PHE A 7 3.642 -1.237 3.078 1.00 15.00 C ATOM 135 CD2 PHE A 7 2.413 0.411 4.365 1.00 15.00 C ATOM 136 CE1 PHE A 7 4.328 -1.627 4.234 1.00 15.00 C ATOM 137 CE2 PHE A 7 3.100 0.020 5.521 1.00 15.00 C ATOM 138 CZ PHE A 7 4.056 -0.999 5.455 1.00 15.00 C ATOM 0 H PHE A 7 0.649 0.540 -0.077 1.00 15.00 H new ATOM 0 HA PHE A 7 2.345 -1.594 0.725 1.00 15.00 H new ATOM 0 HB2 PHE A 7 2.581 0.841 1.279 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.071 0.810 2.168 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.851 -1.722 2.136 1.00 15.00 H new ATOM 0 HD2 PHE A 7 1.674 1.197 4.416 1.00 15.00 H new ATOM 0 HE1 PHE A 7 5.067 -2.413 4.184 1.00 15.00 H new ATOM 0 HE2 PHE A 7 2.892 0.505 6.463 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.585 -1.301 6.347 1.00 15.00 H new ATOM 148 N ARG A 8 -0.633 -1.812 1.924 1.00 15.00 N ATOM 149 CA ARG A 8 -1.532 -2.640 2.747 1.00 15.00 C ATOM 150 C ARG A 8 -2.052 -3.850 1.960 1.00 15.00 C ATOM 151 O ARG A 8 -2.774 -4.676 2.486 1.00 15.00 O ATOM 152 CB ARG A 8 -2.659 -1.676 3.059 1.00 15.00 C ATOM 153 CG ARG A 8 -3.274 -2.030 4.401 1.00 15.00 C ATOM 154 CD ARG A 8 -2.232 -1.749 5.479 1.00 15.00 C ATOM 155 NE ARG A 8 -2.859 -0.737 6.374 1.00 15.00 N ATOM 156 CZ ARG A 8 -2.744 -0.851 7.668 1.00 15.00 C ATOM 157 NH1 ARG A 8 -3.540 -1.648 8.327 1.00 15.00 N ATOM 158 NH2 ARG A 8 -1.832 -0.168 8.305 1.00 15.00 N ATOM 0 H ARG A 8 -1.108 -1.139 1.322 1.00 15.00 H new ATOM 0 HA ARG A 8 -1.050 -3.058 3.631 1.00 15.00 H new ATOM 0 HB2 ARG A 8 -2.282 -0.654 3.079 1.00 15.00 H new ATOM 0 HB3 ARG A 8 -3.417 -1.721 2.277 1.00 15.00 H new ATOM 0 HG2 ARG A 8 -4.174 -1.440 4.576 1.00 15.00 H new ATOM 0 HG3 ARG A 8 -3.571 -3.079 4.421 1.00 15.00 H new ATOM 0 HD2 ARG A 8 -1.978 -2.656 6.027 1.00 15.00 H new ATOM 0 HD3 ARG A 8 -1.307 -1.370 5.044 1.00 15.00 H new ATOM 0 HE ARG A 8 -3.378 0.045 5.975 1.00 15.00 H new ATOM 0 HH11 ARG A 8 -4.253 -2.182 7.830 1.00 15.00 H new ATOM 0 HH12 ARG A 8 -3.449 -1.737 9.339 1.00 15.00 H new ATOM 0 HH21 ARG A 8 -1.209 0.455 7.791 1.00 15.00 H new ATOM 0 HH22 ARG A 8 -1.742 -0.257 9.317 1.00 15.00 H new ATOM 172 N LYS A 9 -1.704 -3.958 0.705 1.00 15.00 N ATOM 173 CA LYS A 9 -2.193 -5.109 -0.109 1.00 15.00 C ATOM 174 C LYS A 9 -1.129 -6.207 -0.193 1.00 15.00 C ATOM 175 O LYS A 9 -1.373 -7.344 0.163 1.00 15.00 O ATOM 176 CB LYS A 9 -2.469 -4.523 -1.494 1.00 15.00 C ATOM 177 CG LYS A 9 -3.924 -4.061 -1.573 1.00 15.00 C ATOM 178 CD LYS A 9 -4.847 -5.279 -1.648 1.00 15.00 C ATOM 179 CE LYS A 9 -6.306 -4.818 -1.615 1.00 15.00 C ATOM 180 NZ LYS A 9 -7.015 -5.849 -0.805 1.00 15.00 N ATOM 0 H LYS A 9 -1.103 -3.300 0.209 1.00 15.00 H new ATOM 0 HA LYS A 9 -3.079 -5.569 0.328 1.00 15.00 H new ATOM 0 HB2 LYS A 9 -1.799 -3.684 -1.686 1.00 15.00 H new ATOM 0 HB3 LYS A 9 -2.272 -5.270 -2.262 1.00 15.00 H new ATOM 0 HG2 LYS A 9 -4.172 -3.457 -0.700 1.00 15.00 H new ATOM 0 HG3 LYS A 9 -4.068 -3.429 -2.449 1.00 15.00 H new ATOM 0 HD2 LYS A 9 -4.653 -5.840 -2.562 1.00 15.00 H new ATOM 0 HD3 LYS A 9 -4.648 -5.951 -0.813 1.00 15.00 H new ATOM 0 HE2 LYS A 9 -6.398 -3.830 -1.165 1.00 15.00 H new ATOM 0 HE3 LYS A 9 -6.722 -4.750 -2.620 1.00 15.00 H new ATOM 0 HZ1 LYS A 9 -8.023 -5.603 -0.736 1.00 15.00 H new ATOM 0 HZ2 LYS A 9 -6.915 -6.778 -1.262 1.00 15.00 H new ATOM 0 HZ3 LYS A 9 -6.602 -5.886 0.149 1.00 15.00 H new ATOM 194 N TRP A 10 0.045 -5.884 -0.668 1.00 15.00 N ATOM 195 CA TRP A 10 1.112 -6.907 -0.784 1.00 15.00 C ATOM 196 C TRP A 10 1.925 -6.958 0.521 1.00 15.00 C ATOM 197 O TRP A 10 1.409 -7.292 1.569 1.00 15.00 O ATOM 198 CB TRP A 10 1.968 -6.426 -1.963 1.00 15.00 C ATOM 199 CG TRP A 10 1.095 -5.940 -3.078 1.00 15.00 C ATOM 200 CD1 TRP A 10 1.374 -4.881 -3.861 1.00 15.00 C ATOM 201 CD2 TRP A 10 -0.186 -6.460 -3.537 1.00 15.00 C ATOM 202 NE1 TRP A 10 0.352 -4.726 -4.777 1.00 15.00 N ATOM 203 CE2 TRP A 10 -0.632 -5.673 -4.618 1.00 15.00 C ATOM 204 CE3 TRP A 10 -0.987 -7.526 -3.126 1.00 15.00 C ATOM 205 CZ2 TRP A 10 -1.837 -5.937 -5.271 1.00 15.00 C ATOM 206 CZ3 TRP A 10 -2.202 -7.800 -3.774 1.00 15.00 C ATOM 207 CH2 TRP A 10 -2.626 -7.006 -4.847 1.00 15.00 C ATOM 0 H TRP A 10 0.307 -4.949 -0.981 1.00 15.00 H new ATOM 0 HA TRP A 10 0.731 -7.915 -0.948 1.00 15.00 H new ATOM 0 HB2 TRP A 10 2.631 -5.625 -1.636 1.00 15.00 H new ATOM 0 HB3 TRP A 10 2.601 -7.240 -2.317 1.00 15.00 H new ATOM 0 HD1 TRP A 10 2.252 -4.256 -3.785 1.00 15.00 H new ATOM 0 HE1 TRP A 10 0.330 -3.995 -5.488 1.00 15.00 H new ATOM 0 HE3 TRP A 10 -0.669 -8.147 -2.301 1.00 15.00 H new ATOM 0 HZ2 TRP A 10 -2.156 -5.319 -6.097 1.00 15.00 H new ATOM 0 HZ3 TRP A 10 -2.813 -8.627 -3.443 1.00 15.00 H new ATOM 0 HH2 TRP A 10 -3.560 -7.221 -5.344 1.00 15.00 H new ATOM 218 N LYS A 11 3.186 -6.622 0.466 1.00 15.00 N ATOM 219 CA LYS A 11 4.035 -6.636 1.688 1.00 15.00 C ATOM 220 C LYS A 11 5.353 -5.947 1.360 1.00 15.00 C ATOM 221 O LYS A 11 6.395 -6.293 1.880 1.00 15.00 O ATOM 222 CB LYS A 11 4.272 -8.108 2.029 1.00 15.00 C ATOM 223 CG LYS A 11 4.762 -8.853 0.790 1.00 15.00 C ATOM 224 CD LYS A 11 3.574 -9.552 0.134 1.00 15.00 C ATOM 225 CE LYS A 11 3.605 -9.315 -1.378 1.00 15.00 C ATOM 226 NZ LYS A 11 4.374 -10.466 -1.930 1.00 15.00 N ATOM 0 H LYS A 11 3.668 -6.335 -0.386 1.00 15.00 H new ATOM 0 HA LYS A 11 3.571 -6.119 2.528 1.00 15.00 H new ATOM 0 HB2 LYS A 11 5.007 -8.192 2.829 1.00 15.00 H new ATOM 0 HB3 LYS A 11 3.350 -8.559 2.395 1.00 15.00 H new ATOM 0 HG2 LYS A 11 5.224 -8.157 0.090 1.00 15.00 H new ATOM 0 HG3 LYS A 11 5.524 -9.582 1.065 1.00 15.00 H new ATOM 0 HD2 LYS A 11 3.607 -10.621 0.345 1.00 15.00 H new ATOM 0 HD3 LYS A 11 2.641 -9.173 0.552 1.00 15.00 H new ATOM 0 HE2 LYS A 11 2.598 -9.277 -1.793 1.00 15.00 H new ATOM 0 HE3 LYS A 11 4.085 -8.367 -1.620 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 4.439 -10.376 -2.964 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 5.331 -10.472 -1.522 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 3.890 -11.354 -1.690 1.00 15.00 H new ATOM 240 N LYS A 12 5.293 -4.980 0.476 1.00 15.00 N ATOM 241 CA LYS A 12 6.493 -4.226 0.030 1.00 15.00 C ATOM 242 C LYS A 12 7.800 -4.839 0.552 1.00 15.00 C ATOM 243 O LYS A 12 8.194 -4.494 1.654 1.00 15.00 O ATOM 244 CB LYS A 12 6.290 -2.825 0.592 1.00 15.00 C ATOM 245 CG LYS A 12 5.063 -2.181 -0.059 1.00 15.00 C ATOM 246 CD LYS A 12 5.383 -1.834 -1.516 1.00 15.00 C ATOM 247 CE LYS A 12 5.782 -0.360 -1.614 1.00 15.00 C ATOM 248 NZ LYS A 12 7.268 -0.368 -1.707 1.00 15.00 N ATOM 249 OXT LYS A 12 8.381 -5.641 -0.160 1.00 15.00 O ATOM 0 H LYS A 12 4.426 -4.677 0.033 1.00 15.00 H new ATOM 0 HA LYS A 12 6.589 -4.240 -1.056 1.00 15.00 H new ATOM 0 HB2 LYS A 12 6.158 -2.872 1.673 1.00 15.00 H new ATOM 0 HB3 LYS A 12 7.175 -2.216 0.405 1.00 15.00 H new ATOM 0 HG2 LYS A 12 4.214 -2.863 -0.014 1.00 15.00 H new ATOM 0 HG3 LYS A 12 4.778 -1.281 0.487 1.00 15.00 H new ATOM 0 HD2 LYS A 12 6.192 -2.466 -1.882 1.00 15.00 H new ATOM 0 HD3 LYS A 12 4.516 -2.030 -2.146 1.00 15.00 H new ATOM 0 HE2 LYS A 12 5.334 0.113 -2.488 1.00 15.00 H new ATOM 0 HE3 LYS A 12 5.444 0.199 -0.741 1.00 15.00 H new ATOM 0 HZ1 LYS A 12 7.662 0.321 -1.035 1.00 15.00 H new ATOM 0 HZ2 LYS A 12 7.625 -1.318 -1.478 1.00 15.00 H new ATOM 0 HZ3 LYS A 12 7.557 -0.113 -2.673 1.00 15.00 H new TER 263 LYS A 12