USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 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+ 144:sc= 0.0511 (180deg=-0.301) USER MOD Single : A 1 THR OG1 : rot 180:sc= -0.0672 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 8.345 -3.341 0.035 1.00 0.00 N ATOM 2 CA THR A 1 6.999 -3.847 -0.168 1.00 0.00 C ATOM 3 C THR A 1 6.023 -3.171 0.798 1.00 0.00 C ATOM 4 O THR A 1 6.417 -2.732 1.877 1.00 0.00 O ATOM 5 CB THR A 1 7.039 -5.369 -0.025 1.00 0.00 C ATOM 6 OG1 THR A 1 5.669 -5.758 -0.069 1.00 0.00 O ATOM 7 CG2 THR A 1 7.508 -5.815 1.362 1.00 0.00 C ATOM 0 H1 THR A 1 9.030 -4.111 -0.104 1.00 0.00 H new ATOM 0 H2 THR A 1 8.537 -2.580 -0.648 1.00 0.00 H new ATOM 0 H3 THR A 1 8.434 -2.969 1.002 1.00 0.00 H new ATOM 0 HA THR A 1 6.634 -3.610 -1.167 1.00 0.00 H new ATOM 0 HB THR A 1 7.700 -5.787 -0.784 1.00 0.00 H new ATOM 0 HG1 THR A 1 5.603 -6.732 0.016 1.00 0.00 H new ATOM 0 HG21 THR A 1 7.518 -6.904 1.410 1.00 0.00 H new ATOM 0 HG22 THR A 1 8.513 -5.434 1.546 1.00 0.00 H new ATOM 0 HG23 THR A 1 6.828 -5.425 2.119 1.00 0.00 H new ATOM 15 N TRP A 2 4.769 -3.110 0.375 1.00 0.00 N ATOM 16 CA TRP A 2 3.734 -2.495 1.189 1.00 0.00 C ATOM 17 C TRP A 2 2.529 -3.436 1.211 1.00 0.00 C ATOM 18 O TRP A 2 2.663 -4.631 0.951 1.00 0.00 O ATOM 19 CB TRP A 2 3.391 -1.095 0.675 1.00 0.00 C ATOM 20 CG TRP A 2 3.582 0.013 1.713 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.654 0.249 2.480 1.00 0.00 C ATOM 22 CD2 TRP A 2 2.623 1.032 2.067 1.00 0.00 C ATOM 23 NE1 TRP A 2 4.458 1.341 3.301 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.184 1.833 3.041 1.00 0.00 C ATOM 25 CE3 TRP A 2 1.326 1.270 1.580 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.519 2.925 3.612 1.00 0.00 C ATOM 27 CZ3 TRP A 2 0.675 2.365 2.161 1.00 0.00 C ATOM 28 CH2 TRP A 2 1.226 3.181 3.143 1.00 0.00 C ATOM 0 H TRP A 2 4.446 -3.476 -0.521 1.00 0.00 H new ATOM 0 HA TRP A 2 4.082 -2.351 2.212 1.00 0.00 H new ATOM 0 HB2 TRP A 2 4.012 -0.876 -0.194 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.355 -1.087 0.337 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.558 -0.341 2.459 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.125 1.718 3.974 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.868 0.657 0.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.980 3.537 4.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.325 2.592 1.823 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.658 4.009 3.542 1.00 0.00 H new ATOM 39 N LEU A 3 1.376 -2.862 1.524 1.00 0.00 N ATOM 40 CA LEU A 3 0.147 -3.635 1.584 1.00 0.00 C ATOM 41 C LEU A 3 -1.032 -2.741 1.196 1.00 0.00 C ATOM 42 O LEU A 3 -1.809 -2.325 2.053 1.00 0.00 O ATOM 43 CB LEU A 3 -0.007 -4.294 2.956 1.00 0.00 C ATOM 44 CG LEU A 3 -0.096 -5.822 2.961 1.00 0.00 C ATOM 45 CD1 LEU A 3 0.318 -6.390 4.320 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.491 -6.290 2.544 1.00 0.00 C ATOM 0 H LEU A 3 1.267 -1.871 1.739 1.00 0.00 H new ATOM 0 HA LEU A 3 0.178 -4.454 0.865 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.839 -3.997 3.576 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.905 -3.896 3.429 1.00 0.00 H new ATOM 0 HG LEU A 3 0.607 -6.209 2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.246 -7.477 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.345 -6.099 4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.342 -5.999 5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.528 -7.379 2.556 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.231 -5.894 3.240 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.710 -5.930 1.539 1.00 0.00 H new ATOM 58 N LYS A 4 -1.128 -2.471 -0.098 1.00 0.00 N ATOM 59 CA LYS A 4 -2.200 -1.633 -0.611 1.00 0.00 C ATOM 60 C LYS A 4 -3.548 -2.251 -0.235 1.00 0.00 C ATOM 61 O LYS A 4 -4.039 -2.051 0.875 1.00 0.00 O ATOM 62 CB LYS A 4 -2.026 -1.401 -2.113 1.00 0.00 C ATOM 63 CG LYS A 4 -0.823 -0.498 -2.394 1.00 0.00 C ATOM 64 CD LYS A 4 0.237 -1.237 -3.213 1.00 0.00 C ATOM 65 CE LYS A 4 1.336 -0.278 -3.678 1.00 0.00 C ATOM 66 NZ LYS A 4 2.004 -0.804 -4.888 1.00 0.00 N ATOM 0 H LYS A 4 -0.481 -2.817 -0.807 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.164 -0.644 -0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.893 -2.357 -2.619 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.929 -0.947 -2.521 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.149 0.392 -2.933 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.390 -0.160 -1.453 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.675 -2.035 -2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.230 -1.708 -4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.907 0.701 -3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.068 -0.141 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.747 -0.142 -5.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.430 -1.728 -4.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.305 -0.912 -5.651 1.00 0.00 H new ATOM 80 N LYS A 5 -4.109 -2.990 -1.182 1.00 0.00 N ATOM 81 CA LYS A 5 -5.390 -3.638 -0.964 1.00 0.00 C ATOM 82 C LYS A 5 -6.320 -2.682 -0.215 1.00 0.00 C ATOM 83 O LYS A 5 -7.015 -3.088 0.716 1.00 0.00 O ATOM 84 CB LYS A 5 -5.198 -4.985 -0.263 1.00 0.00 C ATOM 85 CG LYS A 5 -4.844 -6.081 -1.269 1.00 0.00 C ATOM 86 CD LYS A 5 -5.738 -7.309 -1.079 1.00 0.00 C ATOM 87 CE LYS A 5 -4.979 -8.595 -1.410 1.00 0.00 C ATOM 88 NZ LYS A 5 -5.897 -9.607 -1.979 1.00 0.00 N ATOM 0 H LYS A 5 -3.699 -3.154 -2.102 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.868 -3.866 -1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.407 -4.902 0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.110 -5.255 0.269 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.956 -5.698 -2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.799 -6.366 -1.149 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.095 -7.348 -0.050 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.617 -7.226 -1.718 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.180 -8.380 -2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.508 -8.988 -0.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.366 -10.474 -2.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.645 -9.824 -1.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.327 -9.235 -2.850 1.00 0.00 H new ATOM 102 N ARG A 6 -6.303 -1.430 -0.648 1.00 0.00 N ATOM 103 CA ARG A 6 -7.135 -0.412 -0.030 1.00 0.00 C ATOM 104 C ARG A 6 -6.613 0.983 -0.376 1.00 0.00 C ATOM 105 O ARG A 6 -5.766 1.132 -1.256 1.00 0.00 O ATOM 106 CB ARG A 6 -7.167 -0.575 1.491 1.00 0.00 C ATOM 107 CG ARG A 6 -8.537 -1.064 1.964 1.00 0.00 C ATOM 108 CD ARG A 6 -8.405 -1.953 3.202 1.00 0.00 C ATOM 109 NE ARG A 6 -9.654 -1.905 3.994 1.00 0.00 N ATOM 110 CZ ARG A 6 -9.955 -2.768 4.974 1.00 0.00 C ATOM 111 NH1 ARG A 6 -9.100 -3.750 5.288 1.00 0.00 N ATOM 112 NH2 ARG A 6 -11.113 -2.649 5.639 1.00 0.00 N ATOM 0 H ARG A 6 -5.726 -1.097 -1.420 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.147 -0.531 -0.418 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.398 -1.283 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.933 0.377 1.967 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.173 -0.209 2.192 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.025 -1.620 1.163 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.194 -2.979 2.902 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.565 -1.620 3.811 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.328 -1.169 3.781 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.220 -3.841 4.781 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.329 -4.407 6.034 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.765 -1.902 5.399 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.343 -3.306 6.385 1.00 0.00 H new ATOM 126 N ARG A 7 -7.141 1.971 0.333 1.00 0.00 N ATOM 127 CA ARG A 7 -6.738 3.349 0.110 1.00 0.00 C ATOM 128 C ARG A 7 -5.224 3.493 0.273 1.00 0.00 C ATOM 129 O ARG A 7 -4.641 4.485 -0.164 1.00 0.00 O ATOM 130 CB ARG A 7 -7.441 4.292 1.090 1.00 0.00 C ATOM 131 CG ARG A 7 -8.202 5.391 0.344 1.00 0.00 C ATOM 132 CD ARG A 7 -7.487 6.737 0.473 1.00 0.00 C ATOM 133 NE ARG A 7 -8.436 7.841 0.207 1.00 0.00 N ATOM 134 CZ ARG A 7 -8.223 9.116 0.559 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.093 9.456 1.194 1.00 0.00 N ATOM 136 NH2 ARG A 7 -9.140 10.052 0.277 1.00 0.00 N ATOM 0 H ARG A 7 -7.844 1.844 1.061 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.024 3.618 -0.907 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.132 3.725 1.713 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.706 4.742 1.757 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.295 5.124 -0.709 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.213 5.473 0.742 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.067 6.841 1.473 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.655 6.785 -0.229 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.307 7.617 -0.275 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.395 8.744 1.409 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.931 10.427 1.462 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.001 9.794 -0.206 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.977 11.023 0.545 1.00 0.00 H new ATOM 150 N TRP A 8 -4.631 2.489 0.900 1.00 0.00 N ATOM 151 CA TRP A 8 -3.195 2.491 1.125 1.00 0.00 C ATOM 152 C TRP A 8 -2.504 2.307 -0.228 1.00 0.00 C ATOM 153 O TRP A 8 -2.721 1.305 -0.908 1.00 0.00 O ATOM 154 CB TRP A 8 -2.798 1.425 2.149 1.00 0.00 C ATOM 155 CG TRP A 8 -3.066 1.826 3.600 1.00 0.00 C ATOM 156 CD1 TRP A 8 -2.538 2.851 4.284 1.00 0.00 C ATOM 157 CD2 TRP A 8 -3.955 1.166 4.526 1.00 0.00 C ATOM 158 NE1 TRP A 8 -3.018 2.899 5.576 1.00 0.00 N ATOM 159 CE2 TRP A 8 -3.909 1.841 5.728 1.00 0.00 C ATOM 160 CE3 TRP A 8 -4.772 0.034 4.352 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -4.656 1.462 6.850 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -5.511 -0.333 5.482 1.00 0.00 C ATOM 163 CH2 TRP A 8 -5.476 0.337 6.700 1.00 0.00 C ATOM 0 H TRP A 8 -5.118 1.668 1.260 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.874 3.440 1.554 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.342 0.506 1.931 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.737 1.203 2.034 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.826 3.552 3.874 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -2.766 3.584 6.289 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.825 -0.509 3.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.603 2.008 7.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.154 -1.197 5.403 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -6.079 -0.009 7.527 1.00 0.00 H new ATOM 174 N LYS A 9 -1.687 3.288 -0.578 1.00 0.00 N ATOM 175 CA LYS A 9 -0.963 3.248 -1.837 1.00 0.00 C ATOM 176 C LYS A 9 0.388 3.945 -1.667 1.00 0.00 C ATOM 177 O LYS A 9 1.013 4.343 -2.649 1.00 0.00 O ATOM 178 CB LYS A 9 -1.818 3.828 -2.965 1.00 0.00 C ATOM 179 CG LYS A 9 -1.251 3.447 -4.334 1.00 0.00 C ATOM 180 CD LYS A 9 -2.181 3.906 -5.460 1.00 0.00 C ATOM 181 CE LYS A 9 -1.506 4.968 -6.330 1.00 0.00 C ATOM 182 NZ LYS A 9 -1.785 4.720 -7.761 1.00 0.00 N ATOM 0 H LYS A 9 -1.510 4.117 -0.011 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.755 2.217 -2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.841 3.462 -2.876 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.859 4.913 -2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.268 3.899 -4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.115 2.367 -4.387 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.462 3.051 -6.075 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.100 4.309 -5.036 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.865 5.958 -6.050 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.430 4.959 -6.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.319 5.450 -8.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.421 3.783 -8.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.811 4.752 -7.925 1.00 0.00 H new ATOM 196 N LYS A 10 0.798 4.071 -0.414 1.00 0.00 N ATOM 197 CA LYS A 10 2.065 4.714 -0.103 1.00 0.00 C ATOM 198 C LYS A 10 3.139 3.644 0.095 1.00 0.00 C ATOM 199 O LYS A 10 3.730 3.543 1.169 1.00 0.00 O ATOM 200 CB LYS A 10 1.907 5.657 1.093 1.00 0.00 C ATOM 201 CG LYS A 10 2.953 6.773 1.051 1.00 0.00 C ATOM 202 CD LYS A 10 3.689 6.884 2.388 1.00 0.00 C ATOM 203 CE LYS A 10 3.135 8.039 3.225 1.00 0.00 C ATOM 204 NZ LYS A 10 4.197 8.618 4.078 1.00 0.00 N ATOM 0 H LYS A 10 0.277 3.740 0.398 1.00 0.00 H new ATOM 0 HA LYS A 10 2.389 5.341 -0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.907 6.090 1.090 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.007 5.094 2.021 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.669 6.576 0.253 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.469 7.722 0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.590 5.950 2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.753 7.037 2.210 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.728 8.808 2.569 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.314 7.683 3.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.804 9.400 4.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.567 7.886 4.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.968 8.976 3.478 1.00 0.00 H new ATOM 218 N ALA A 11 3.361 2.872 -0.959 1.00 0.00 N ATOM 219 CA ALA A 11 4.355 1.813 -0.914 1.00 0.00 C ATOM 220 C ALA A 11 5.603 2.320 -0.188 1.00 0.00 C ATOM 221 O ALA A 11 5.781 2.062 1.000 1.00 0.00 O ATOM 222 CB ALA A 11 4.661 1.339 -2.337 1.00 0.00 C ATOM 0 H ALA A 11 2.870 2.959 -1.849 1.00 0.00 H new ATOM 0 HA ALA A 11 3.976 0.955 -0.358 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.407 0.545 -2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.749 0.961 -2.799 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.046 2.173 -2.924 1.00 0.00 H new ATOM 228 N LYS A 12 6.434 3.033 -0.935 1.00 0.00 N ATOM 229 CA LYS A 12 7.660 3.579 -0.377 1.00 0.00 C ATOM 230 C LYS A 12 8.680 2.452 -0.199 1.00 0.00 C ATOM 231 O LYS A 12 8.736 1.732 0.798 1.00 0.00 O ATOM 232 CB LYS A 12 7.366 4.351 0.910 1.00 0.00 C ATOM 233 CG LYS A 12 7.565 5.854 0.706 1.00 0.00 C ATOM 234 CD LYS A 12 8.856 6.331 1.375 1.00 0.00 C ATOM 235 CE LYS A 12 8.727 7.782 1.844 1.00 0.00 C ATOM 236 NZ LYS A 12 9.020 8.713 0.732 1.00 0.00 N ATOM 0 H LYS A 12 6.282 3.245 -1.921 1.00 0.00 H new ATOM 0 HA LYS A 12 8.101 4.304 -1.062 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.342 4.156 1.229 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.021 3.999 1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.599 6.079 -0.360 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.715 6.397 1.119 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.088 5.690 2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.686 6.244 0.674 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.720 7.961 2.220 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.413 7.966 2.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.928 9.693 1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.990 8.553 0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.349 8.548 -0.045 1.00 0.00 H new