USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 134 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 THR N :NH3+ 149:sc= 0.00424 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -150:sc=-0.00628 (180deg=-0.7) USER MOD Single : A 5 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 10 LYS NZ :NH3+ -169:sc=-0.00381 (180deg=-0.163) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 7.558 -4.493 0.483 1.00 0.00 N ATOM 2 CA THR A 1 6.326 -4.489 -0.286 1.00 0.00 C ATOM 3 C THR A 1 5.460 -3.286 0.098 1.00 0.00 C ATOM 4 O THR A 1 5.270 -3.008 1.280 1.00 0.00 O ATOM 5 CB THR A 1 5.628 -5.834 -0.068 1.00 0.00 C ATOM 6 OG1 THR A 1 6.255 -6.706 -1.005 1.00 0.00 O ATOM 7 CG2 THR A 1 4.161 -5.810 -0.505 1.00 0.00 C ATOM 0 H1 THR A 1 7.870 -5.474 0.634 1.00 0.00 H new ATOM 0 H2 THR A 1 8.293 -3.972 -0.037 1.00 0.00 H new ATOM 0 H3 THR A 1 7.395 -4.036 1.403 1.00 0.00 H new ATOM 0 HA THR A 1 6.526 -4.379 -1.352 1.00 0.00 H new ATOM 0 HB THR A 1 5.689 -6.108 0.985 1.00 0.00 H new ATOM 0 HG1 THR A 1 5.864 -7.602 -0.931 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.713 -6.788 -0.329 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.623 -5.056 0.069 1.00 0.00 H new ATOM 0 HG23 THR A 1 4.101 -5.569 -1.566 1.00 0.00 H new ATOM 15 N TRP A 2 4.961 -2.607 -0.924 1.00 0.00 N ATOM 16 CA TRP A 2 4.122 -1.441 -0.709 1.00 0.00 C ATOM 17 C TRP A 2 2.759 -1.925 -0.209 1.00 0.00 C ATOM 18 O TRP A 2 2.147 -2.801 -0.818 1.00 0.00 O ATOM 19 CB TRP A 2 4.026 -0.592 -1.978 1.00 0.00 C ATOM 20 CG TRP A 2 5.125 -0.879 -3.003 1.00 0.00 C ATOM 21 CD1 TRP A 2 6.410 -1.182 -2.772 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.982 -0.878 -4.439 1.00 0.00 C ATOM 23 NE1 TRP A 2 7.103 -1.376 -3.950 1.00 0.00 N ATOM 24 CE2 TRP A 2 6.207 -1.186 -4.995 1.00 0.00 C ATOM 25 CE3 TRP A 2 3.856 -0.627 -5.241 1.00 0.00 C ATOM 26 CZ2 TRP A 2 6.422 -1.269 -6.377 1.00 0.00 C ATOM 27 CZ3 TRP A 2 4.087 -0.714 -6.619 1.00 0.00 C ATOM 28 CH2 TRP A 2 5.314 -1.022 -7.196 1.00 0.00 C ATOM 0 H TRP A 2 5.122 -2.842 -1.903 1.00 0.00 H new ATOM 0 HA TRP A 2 4.558 -0.787 0.046 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.055 -0.762 -2.444 1.00 0.00 H new ATOM 0 HB3 TRP A 2 4.067 0.462 -1.702 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.848 -1.264 -1.788 1.00 0.00 H new ATOM 0 HE1 TRP A 2 8.091 -1.615 -4.037 1.00 0.00 H new ATOM 0 HE3 TRP A 2 2.888 -0.386 -4.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.391 -1.511 -6.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.254 -0.529 -7.280 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.412 -1.070 -8.270 1.00 0.00 H new ATOM 39 N LEU A 3 2.324 -1.334 0.893 1.00 0.00 N ATOM 40 CA LEU A 3 1.045 -1.694 1.481 1.00 0.00 C ATOM 41 C LEU A 3 -0.080 -1.319 0.514 1.00 0.00 C ATOM 42 O LEU A 3 0.177 -0.794 -0.569 1.00 0.00 O ATOM 43 CB LEU A 3 0.897 -1.067 2.868 1.00 0.00 C ATOM 44 CG LEU A 3 1.882 -1.554 3.934 1.00 0.00 C ATOM 45 CD1 LEU A 3 2.235 -0.430 4.910 1.00 0.00 C ATOM 46 CD2 LEU A 3 1.344 -2.791 4.655 1.00 0.00 C ATOM 0 H LEU A 3 2.835 -0.608 1.395 1.00 0.00 H new ATOM 0 HA LEU A 3 0.987 -2.771 1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.004 0.013 2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.116 -1.256 3.224 1.00 0.00 H new ATOM 0 HG LEU A 3 2.805 -1.849 3.435 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.936 -0.803 5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.692 0.396 4.364 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.329 -0.081 5.406 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.063 -3.116 5.407 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.398 -2.547 5.139 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.186 -3.593 3.934 1.00 0.00 H new ATOM 58 N LYS A 4 -1.302 -1.603 0.939 1.00 0.00 N ATOM 59 CA LYS A 4 -2.467 -1.301 0.124 1.00 0.00 C ATOM 60 C LYS A 4 -3.733 -1.509 0.957 1.00 0.00 C ATOM 61 O LYS A 4 -4.520 -0.582 1.139 1.00 0.00 O ATOM 62 CB LYS A 4 -2.440 -2.117 -1.170 1.00 0.00 C ATOM 63 CG LYS A 4 -3.636 -1.772 -2.060 1.00 0.00 C ATOM 64 CD LYS A 4 -3.182 -1.443 -3.484 1.00 0.00 C ATOM 65 CE LYS A 4 -3.496 -2.596 -4.439 1.00 0.00 C ATOM 66 NZ LYS A 4 -4.360 -2.132 -5.548 1.00 0.00 N ATOM 0 H LYS A 4 -1.511 -2.039 1.837 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.457 -0.256 -0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.513 -1.921 -1.709 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.453 -3.181 -0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.332 -2.610 -2.081 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.173 -0.922 -1.640 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.679 -0.536 -3.828 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.111 -1.242 -3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.569 -3.006 -4.840 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.992 -3.400 -3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.961 -2.917 -5.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.960 -1.350 -5.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.767 -1.803 -6.336 1.00 0.00 H new ATOM 80 N LYS A 5 -3.892 -2.734 1.438 1.00 0.00 N ATOM 81 CA LYS A 5 -5.050 -3.075 2.246 1.00 0.00 C ATOM 82 C LYS A 5 -6.317 -2.938 1.399 1.00 0.00 C ATOM 83 O LYS A 5 -6.877 -3.935 0.948 1.00 0.00 O ATOM 84 CB LYS A 5 -5.075 -2.241 3.528 1.00 0.00 C ATOM 85 CG LYS A 5 -5.593 -3.064 4.710 1.00 0.00 C ATOM 86 CD LYS A 5 -4.765 -2.798 5.968 1.00 0.00 C ATOM 87 CE LYS A 5 -3.539 -3.713 6.021 1.00 0.00 C ATOM 88 NZ LYS A 5 -2.295 -2.911 6.036 1.00 0.00 N ATOM 0 H LYS A 5 -3.238 -3.502 1.283 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.994 -4.114 2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.072 -1.875 3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.709 -1.366 3.384 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.638 -2.818 4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.555 -4.125 4.463 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.446 -1.756 5.984 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.381 -2.957 6.853 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.585 -4.341 6.911 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.538 -4.380 5.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.473 -3.547 6.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.246 -2.330 5.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.291 -2.292 6.872 1.00 0.00 H new ATOM 102 N ARG A 6 -6.732 -1.694 1.209 1.00 0.00 N ATOM 103 CA ARG A 6 -7.921 -1.413 0.424 1.00 0.00 C ATOM 104 C ARG A 6 -8.173 0.095 0.363 1.00 0.00 C ATOM 105 O ARG A 6 -9.227 0.569 0.784 1.00 0.00 O ATOM 106 CB ARG A 6 -9.149 -2.104 1.019 1.00 0.00 C ATOM 107 CG ARG A 6 -9.342 -1.715 2.486 1.00 0.00 C ATOM 108 CD ARG A 6 -10.248 -2.716 3.205 1.00 0.00 C ATOM 109 NE ARG A 6 -11.157 -2.003 4.130 1.00 0.00 N ATOM 110 CZ ARG A 6 -11.885 -2.605 5.080 1.00 0.00 C ATOM 111 NH1 ARG A 6 -11.816 -3.934 5.235 1.00 0.00 N ATOM 112 NH2 ARG A 6 -12.683 -1.877 5.873 1.00 0.00 N ATOM 0 H ARG A 6 -6.265 -0.869 1.586 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.753 -1.798 -0.582 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.036 -1.832 0.447 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.037 -3.185 0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.374 -1.672 2.985 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.776 -0.717 2.547 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.828 -3.282 2.476 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.643 -3.434 3.758 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.234 -0.990 4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.209 -4.487 4.630 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.370 -4.393 5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.736 -0.865 5.753 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.238 -2.334 6.597 1.00 0.00 H new ATOM 126 N ARG A 7 -7.187 0.807 -0.163 1.00 0.00 N ATOM 127 CA ARG A 7 -7.289 2.252 -0.284 1.00 0.00 C ATOM 128 C ARG A 7 -5.895 2.880 -0.323 1.00 0.00 C ATOM 129 O ARG A 7 -5.727 3.997 -0.811 1.00 0.00 O ATOM 130 CB ARG A 7 -8.077 2.848 0.884 1.00 0.00 C ATOM 131 CG ARG A 7 -9.526 3.131 0.479 1.00 0.00 C ATOM 132 CD ARG A 7 -10.497 2.701 1.581 1.00 0.00 C ATOM 133 NE ARG A 7 -11.401 3.822 1.925 1.00 0.00 N ATOM 134 CZ ARG A 7 -12.346 3.760 2.872 1.00 0.00 C ATOM 135 NH1 ARG A 7 -12.519 2.632 3.574 1.00 0.00 N ATOM 136 NH2 ARG A 7 -13.120 4.826 3.116 1.00 0.00 N ATOM 0 H ARG A 7 -6.314 0.410 -0.510 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.816 2.471 -1.212 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.059 2.159 1.729 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.601 3.771 1.215 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.649 4.195 0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.760 2.600 -0.444 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -11.080 1.842 1.249 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.941 2.387 2.465 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.298 4.696 1.409 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.931 1.820 3.387 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.239 2.585 4.295 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.989 5.684 2.581 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.840 4.779 3.837 1.00 0.00 H new ATOM 150 N TRP A 8 -4.930 2.136 0.198 1.00 0.00 N ATOM 151 CA TRP A 8 -3.555 2.607 0.230 1.00 0.00 C ATOM 152 C TRP A 8 -2.844 2.070 -1.015 1.00 0.00 C ATOM 153 O TRP A 8 -3.298 1.104 -1.625 1.00 0.00 O ATOM 154 CB TRP A 8 -2.866 2.202 1.534 1.00 0.00 C ATOM 155 CG TRP A 8 -3.395 2.934 2.770 1.00 0.00 C ATOM 156 CD1 TRP A 8 -3.098 4.174 3.184 1.00 0.00 C ATOM 157 CD2 TRP A 8 -4.330 2.420 3.740 1.00 0.00 C ATOM 158 NE1 TRP A 8 -3.771 4.493 4.346 1.00 0.00 N ATOM 159 CE2 TRP A 8 -4.544 3.392 4.694 1.00 0.00 C ATOM 160 CE3 TRP A 8 -4.975 1.171 3.809 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -5.402 3.220 5.787 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -5.829 1.015 4.906 1.00 0.00 C ATOM 163 CH2 TRP A 8 -6.055 1.985 5.876 1.00 0.00 C ATOM 0 H TRP A 8 -5.073 1.210 0.601 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.519 3.696 0.210 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.988 1.129 1.680 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.797 2.391 1.442 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -2.418 4.839 2.673 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.712 5.375 4.856 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.823 0.395 3.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.552 3.998 6.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.350 0.074 5.007 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -6.731 1.787 6.694 1.00 0.00 H new ATOM 174 N LYS A 9 -1.739 2.720 -1.351 1.00 0.00 N ATOM 175 CA LYS A 9 -0.960 2.319 -2.511 1.00 0.00 C ATOM 176 C LYS A 9 0.289 3.197 -2.608 1.00 0.00 C ATOM 177 O LYS A 9 0.613 3.707 -3.680 1.00 0.00 O ATOM 178 CB LYS A 9 -1.826 2.341 -3.772 1.00 0.00 C ATOM 179 CG LYS A 9 -1.347 1.299 -4.784 1.00 0.00 C ATOM 180 CD LYS A 9 -2.425 1.016 -5.832 1.00 0.00 C ATOM 181 CE LYS A 9 -2.048 1.621 -7.186 1.00 0.00 C ATOM 182 NZ LYS A 9 -3.261 1.889 -7.990 1.00 0.00 N ATOM 0 H LYS A 9 -1.365 3.520 -0.841 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.620 1.289 -2.404 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.865 2.145 -3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.793 3.333 -4.223 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.441 1.654 -5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.088 0.376 -4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.562 -0.060 -5.936 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.378 1.427 -5.499 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.493 2.547 -7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.391 0.939 -7.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.987 2.299 -8.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.775 0.999 -8.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.874 2.557 -7.481 1.00 0.00 H new ATOM 196 N LYS A 10 0.958 3.345 -1.474 1.00 0.00 N ATOM 197 CA LYS A 10 2.165 4.152 -1.417 1.00 0.00 C ATOM 198 C LYS A 10 3.341 3.342 -1.968 1.00 0.00 C ATOM 199 O LYS A 10 3.143 2.369 -2.693 1.00 0.00 O ATOM 200 CB LYS A 10 2.392 4.678 0.001 1.00 0.00 C ATOM 201 CG LYS A 10 3.013 6.076 -0.026 1.00 0.00 C ATOM 202 CD LYS A 10 1.938 7.156 0.105 1.00 0.00 C ATOM 203 CE LYS A 10 2.553 8.555 0.026 1.00 0.00 C ATOM 204 NZ LYS A 10 3.412 8.811 1.204 1.00 0.00 N ATOM 0 H LYS A 10 0.687 2.920 -0.587 1.00 0.00 H new ATOM 0 HA LYS A 10 2.062 5.036 -2.047 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.444 4.708 0.538 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.045 3.996 0.545 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.733 6.174 0.787 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.562 6.216 -0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.198 7.035 -0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.413 7.039 1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.141 8.649 -0.887 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.763 9.304 -0.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.670 9.818 1.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.895 8.561 2.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.275 8.234 1.137 1.00 0.00 H new ATOM 218 N ALA A 11 4.539 3.775 -1.605 1.00 0.00 N ATOM 219 CA ALA A 11 5.746 3.103 -2.053 1.00 0.00 C ATOM 220 C ALA A 11 6.726 2.989 -0.883 1.00 0.00 C ATOM 221 O ALA A 11 6.597 2.096 -0.047 1.00 0.00 O ATOM 222 CB ALA A 11 6.342 3.862 -3.240 1.00 0.00 C ATOM 0 H ALA A 11 4.700 4.584 -1.005 1.00 0.00 H new ATOM 0 HA ALA A 11 5.519 2.092 -2.392 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.248 3.358 -3.576 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.618 3.890 -4.055 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.585 4.880 -2.936 1.00 0.00 H new ATOM 228 N LYS A 12 7.682 3.905 -0.863 1.00 0.00 N ATOM 229 CA LYS A 12 8.683 3.918 0.191 1.00 0.00 C ATOM 230 C LYS A 12 9.149 2.487 0.463 1.00 0.00 C ATOM 231 O LYS A 12 8.897 1.871 1.499 1.00 0.00 O ATOM 232 CB LYS A 12 8.148 4.637 1.430 1.00 0.00 C ATOM 233 CG LYS A 12 9.285 5.003 2.387 1.00 0.00 C ATOM 234 CD LYS A 12 9.483 6.519 2.447 1.00 0.00 C ATOM 235 CE LYS A 12 10.474 6.898 3.550 1.00 0.00 C ATOM 236 NZ LYS A 12 9.944 8.020 4.358 1.00 0.00 N ATOM 0 H LYS A 12 7.785 4.643 -1.559 1.00 0.00 H new ATOM 0 HA LYS A 12 9.559 4.485 -0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.616 5.540 1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.428 3.999 1.942 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.063 4.622 3.384 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.208 4.524 2.061 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.848 6.880 1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.526 7.008 2.629 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.661 6.037 4.191 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.430 7.180 3.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.628 8.265 5.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.788 8.846 3.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.043 7.738 4.795 1.00 0.00 H new