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+ 154:sc= 0.0269 (180deg=0.00276) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0164 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 7.964 -3.518 0.096 1.00 0.00 N ATOM 2 CA THR A 1 6.670 -4.069 -0.267 1.00 0.00 C ATOM 3 C THR A 1 5.550 -3.100 0.121 1.00 0.00 C ATOM 4 O THR A 1 5.483 -2.649 1.262 1.00 0.00 O ATOM 5 CB THR A 1 6.538 -5.443 0.393 1.00 0.00 C ATOM 6 OG1 THR A 1 7.526 -6.236 -0.260 1.00 0.00 O ATOM 7 CG2 THR A 1 5.218 -6.135 0.048 1.00 0.00 C ATOM 0 H1 THR A 1 8.641 -4.293 0.248 1.00 0.00 H new ATOM 0 H2 THR A 1 8.307 -2.904 -0.670 1.00 0.00 H new ATOM 0 H3 THR A 1 7.872 -2.962 0.970 1.00 0.00 H new ATOM 0 HA THR A 1 6.586 -4.201 -1.346 1.00 0.00 H new ATOM 0 HB THR A 1 6.619 -5.336 1.475 1.00 0.00 H new ATOM 0 HG1 THR A 1 7.512 -7.144 0.108 1.00 0.00 H new ATOM 0 HG21 THR A 1 5.176 -7.106 0.542 1.00 0.00 H new ATOM 0 HG22 THR A 1 4.385 -5.519 0.387 1.00 0.00 H new ATOM 0 HG23 THR A 1 5.151 -6.274 -1.031 1.00 0.00 H new ATOM 15 N TRP A 2 4.699 -2.809 -0.853 1.00 0.00 N ATOM 16 CA TRP A 2 3.587 -1.902 -0.628 1.00 0.00 C ATOM 17 C TRP A 2 2.385 -2.732 -0.174 1.00 0.00 C ATOM 18 O TRP A 2 1.997 -3.689 -0.842 1.00 0.00 O ATOM 19 CB TRP A 2 3.299 -1.069 -1.878 1.00 0.00 C ATOM 20 CG TRP A 2 3.982 -1.587 -3.144 1.00 0.00 C ATOM 21 CD1 TRP A 2 5.295 -1.663 -3.401 1.00 0.00 C ATOM 22 CD2 TRP A 2 3.330 -2.103 -4.324 1.00 0.00 C ATOM 23 NE1 TRP A 2 5.536 -2.188 -4.654 1.00 0.00 N ATOM 24 CE2 TRP A 2 4.303 -2.465 -5.234 1.00 0.00 C ATOM 25 CE3 TRP A 2 1.963 -2.261 -4.612 1.00 0.00 C ATOM 26 CZ2 TRP A 2 4.014 -3.006 -6.492 1.00 0.00 C ATOM 27 CZ3 TRP A 2 1.690 -2.803 -5.874 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.658 -3.171 -6.801 1.00 0.00 C ATOM 0 H TRP A 2 4.758 -3.186 -1.799 1.00 0.00 H new ATOM 0 HA TRP A 2 3.828 -1.182 0.154 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.222 -1.043 -2.044 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.619 -0.043 -1.699 1.00 0.00 H new ATOM 0 HD1 TRP A 2 6.068 -1.352 -2.713 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.451 -2.344 -5.077 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.185 -1.986 -3.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.794 -3.281 -7.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.655 -2.945 -6.146 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.366 -3.583 -7.756 1.00 0.00 H new ATOM 39 N LEU A 3 1.830 -2.337 0.962 1.00 0.00 N ATOM 40 CA LEU A 3 0.680 -3.033 1.515 1.00 0.00 C ATOM 41 C LEU A 3 -0.603 -2.340 1.049 1.00 0.00 C ATOM 42 O LEU A 3 -1.310 -1.730 1.851 1.00 0.00 O ATOM 43 CB LEU A 3 0.800 -3.144 3.036 1.00 0.00 C ATOM 44 CG LEU A 3 1.515 -4.390 3.562 1.00 0.00 C ATOM 45 CD1 LEU A 3 3.029 -4.278 3.366 1.00 0.00 C ATOM 46 CD2 LEU A 3 1.146 -4.659 5.022 1.00 0.00 C ATOM 0 H LEU A 3 2.155 -1.544 1.515 1.00 0.00 H new ATOM 0 HA LEU A 3 0.642 -4.058 1.146 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.327 -2.264 3.404 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.203 -3.117 3.463 1.00 0.00 H new ATOM 0 HG LEU A 3 1.177 -5.248 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.513 -5.177 3.748 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.251 -4.170 2.304 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.402 -3.407 3.905 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.668 -5.550 5.371 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.437 -3.805 5.634 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.070 -4.814 5.103 1.00 0.00 H new ATOM 58 N LYS A 4 -0.864 -2.456 -0.245 1.00 0.00 N ATOM 59 CA LYS A 4 -2.049 -1.848 -0.825 1.00 0.00 C ATOM 60 C LYS A 4 -3.231 -2.811 -0.688 1.00 0.00 C ATOM 61 O LYS A 4 -3.111 -3.994 -1.000 1.00 0.00 O ATOM 62 CB LYS A 4 -1.776 -1.413 -2.267 1.00 0.00 C ATOM 63 CG LYS A 4 -3.083 -1.172 -3.025 1.00 0.00 C ATOM 64 CD LYS A 4 -2.817 -0.933 -4.512 1.00 0.00 C ATOM 65 CE LYS A 4 -4.115 -0.600 -5.254 1.00 0.00 C ATOM 66 NZ LYS A 4 -4.101 -1.188 -6.611 1.00 0.00 N ATOM 0 H LYS A 4 -0.276 -2.962 -0.907 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.313 -0.939 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.178 -0.502 -2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.192 -2.179 -2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.742 -2.031 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.600 -0.311 -2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.106 -0.116 -4.631 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.360 -1.820 -4.951 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.969 -0.982 -4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.236 0.481 -5.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.988 -0.953 -7.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.297 -0.804 -7.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.008 -2.221 -6.541 1.00 0.00 H new ATOM 80 N LYS A 5 -4.345 -2.267 -0.220 1.00 0.00 N ATOM 81 CA LYS A 5 -5.547 -3.062 -0.038 1.00 0.00 C ATOM 82 C LYS A 5 -6.775 -2.196 -0.324 1.00 0.00 C ATOM 83 O LYS A 5 -7.485 -2.421 -1.302 1.00 0.00 O ATOM 84 CB LYS A 5 -5.557 -3.705 1.351 1.00 0.00 C ATOM 85 CG LYS A 5 -5.026 -5.139 1.294 1.00 0.00 C ATOM 86 CD LYS A 5 -6.169 -6.151 1.402 1.00 0.00 C ATOM 87 CE LYS A 5 -6.078 -6.946 2.706 1.00 0.00 C ATOM 88 NZ LYS A 5 -7.420 -7.109 3.308 1.00 0.00 N ATOM 0 H LYS A 5 -4.440 -1.285 0.039 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.569 -3.889 -0.748 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.947 -3.114 2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.572 -3.704 1.749 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.485 -5.294 0.360 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.315 -5.300 2.104 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.126 -5.630 1.356 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.136 -6.834 0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.638 -7.924 2.512 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.419 -6.433 3.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.340 -7.651 4.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.826 -6.173 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.039 -7.618 2.645 1.00 0.00 H new ATOM 102 N ARG A 6 -6.988 -1.221 0.550 1.00 0.00 N ATOM 103 CA ARG A 6 -8.117 -0.319 0.403 1.00 0.00 C ATOM 104 C ARG A 6 -7.698 1.115 0.734 1.00 0.00 C ATOM 105 O ARG A 6 -7.761 1.533 1.890 1.00 0.00 O ATOM 106 CB ARG A 6 -9.272 -0.730 1.320 1.00 0.00 C ATOM 107 CG ARG A 6 -10.560 0.006 0.942 1.00 0.00 C ATOM 108 CD ARG A 6 -11.218 -0.633 -0.282 1.00 0.00 C ATOM 109 NE ARG A 6 -11.036 0.237 -1.466 1.00 0.00 N ATOM 110 CZ ARG A 6 -11.747 0.126 -2.596 1.00 0.00 C ATOM 111 NH1 ARG A 6 -12.693 -0.819 -2.703 1.00 0.00 N ATOM 112 NH2 ARG A 6 -11.515 0.959 -3.618 1.00 0.00 N ATOM 0 H ARG A 6 -6.398 -1.037 1.361 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.452 -0.373 -0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.430 -1.806 1.252 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.014 -0.511 2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.253 -0.012 1.783 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.337 1.053 0.735 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.781 -1.613 -0.470 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.280 -0.789 -0.094 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.325 0.967 -1.418 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.871 -1.453 -1.924 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.234 -0.904 -3.563 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.797 1.679 -3.537 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.057 0.874 -4.478 1.00 0.00 H new ATOM 126 N ARG A 7 -7.280 1.829 -0.300 1.00 0.00 N ATOM 127 CA ARG A 7 -6.851 3.207 -0.133 1.00 0.00 C ATOM 128 C ARG A 7 -5.385 3.257 0.303 1.00 0.00 C ATOM 129 O ARG A 7 -4.737 4.297 0.194 1.00 0.00 O ATOM 130 CB ARG A 7 -7.710 3.929 0.907 1.00 0.00 C ATOM 131 CG ARG A 7 -8.098 5.327 0.421 1.00 0.00 C ATOM 132 CD ARG A 7 -7.522 6.407 1.340 1.00 0.00 C ATOM 133 NE ARG A 7 -8.247 6.413 2.630 1.00 0.00 N ATOM 134 CZ ARG A 7 -8.311 7.471 3.450 1.00 0.00 C ATOM 135 NH1 ARG A 7 -7.694 8.613 3.120 1.00 0.00 N ATOM 136 NH2 ARG A 7 -8.992 7.386 4.602 1.00 0.00 N ATOM 0 H ARG A 7 -7.229 1.479 -1.257 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.965 3.709 -1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.609 3.347 1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.163 4.005 1.847 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.733 5.477 -0.595 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.184 5.415 0.386 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.461 6.223 1.510 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.604 7.384 0.863 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.728 5.559 2.913 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.175 8.678 2.244 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.743 9.418 3.744 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.461 6.516 4.854 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.041 8.191 5.226 1.00 0.00 H new ATOM 150 N TRP A 8 -4.905 2.122 0.786 1.00 0.00 N ATOM 151 CA TRP A 8 -3.528 2.024 1.239 1.00 0.00 C ATOM 152 C TRP A 8 -2.640 1.815 0.010 1.00 0.00 C ATOM 153 O TRP A 8 -2.979 1.034 -0.879 1.00 0.00 O ATOM 154 CB TRP A 8 -3.372 0.917 2.285 1.00 0.00 C ATOM 155 CG TRP A 8 -3.642 1.374 3.719 1.00 0.00 C ATOM 156 CD1 TRP A 8 -3.049 2.367 4.395 1.00 0.00 C ATOM 157 CD2 TRP A 8 -4.608 0.810 4.632 1.00 0.00 C ATOM 158 NE1 TRP A 8 -3.558 2.485 5.672 1.00 0.00 N ATOM 159 CE2 TRP A 8 -4.536 1.507 5.821 1.00 0.00 C ATOM 160 CE3 TRP A 8 -5.511 -0.254 4.461 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -5.341 1.218 6.929 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -6.308 -0.530 5.578 1.00 0.00 C ATOM 163 CH2 TRP A 8 -6.249 0.162 6.781 1.00 0.00 C ATOM 0 H TRP A 8 -5.445 1.261 0.874 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.220 2.942 1.739 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -4.053 0.101 2.040 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.360 0.516 2.227 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -2.270 2.996 3.991 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.270 3.164 6.377 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -5.584 -0.814 3.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.266 1.779 7.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -7.020 -1.339 5.499 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -6.900 -0.113 7.598 1.00 0.00 H new ATOM 174 N LYS A 9 -1.521 2.524 0.000 1.00 0.00 N ATOM 175 CA LYS A 9 -0.583 2.426 -1.105 1.00 0.00 C ATOM 176 C LYS A 9 0.669 3.242 -0.778 1.00 0.00 C ATOM 177 O LYS A 9 0.907 4.288 -1.379 1.00 0.00 O ATOM 178 CB LYS A 9 -1.257 2.832 -2.417 1.00 0.00 C ATOM 179 CG LYS A 9 -0.486 2.285 -3.621 1.00 0.00 C ATOM 180 CD LYS A 9 -0.553 3.255 -4.801 1.00 0.00 C ATOM 181 CE LYS A 9 0.236 4.532 -4.509 1.00 0.00 C ATOM 182 NZ LYS A 9 0.395 5.337 -5.740 1.00 0.00 N ATOM 0 H LYS A 9 -1.243 3.169 0.740 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.264 1.393 -1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.281 2.458 -2.435 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.314 3.919 -2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.554 2.115 -3.344 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.900 1.320 -3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.155 2.774 -5.694 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.593 3.506 -5.011 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.279 5.118 -3.748 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.216 4.277 -4.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.933 6.200 -5.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.906 4.781 -6.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.542 5.597 -6.108 1.00 0.00 H new ATOM 196 N LYS A 10 1.437 2.732 0.174 1.00 0.00 N ATOM 197 CA LYS A 10 2.660 3.401 0.587 1.00 0.00 C ATOM 198 C LYS A 10 3.602 3.520 -0.612 1.00 0.00 C ATOM 199 O LYS A 10 3.805 4.612 -1.141 1.00 0.00 O ATOM 200 CB LYS A 10 3.281 2.686 1.789 1.00 0.00 C ATOM 201 CG LYS A 10 3.967 3.682 2.725 1.00 0.00 C ATOM 202 CD LYS A 10 2.937 4.540 3.464 1.00 0.00 C ATOM 203 CE LYS A 10 3.494 5.039 4.798 1.00 0.00 C ATOM 204 NZ LYS A 10 2.614 6.081 5.370 1.00 0.00 N ATOM 0 H LYS A 10 1.237 1.864 0.671 1.00 0.00 H new ATOM 0 HA LYS A 10 2.445 4.415 0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.508 2.143 2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.005 1.948 1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.582 3.144 3.446 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.636 4.324 2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.654 5.390 2.843 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.032 3.958 3.639 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.583 4.206 5.496 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.497 5.441 4.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.007 6.409 6.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.550 6.882 4.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.665 5.686 5.527 1.00 0.00 H new ATOM 218 N ALA A 11 4.153 2.382 -1.007 1.00 0.00 N ATOM 219 CA ALA A 11 5.068 2.345 -2.134 1.00 0.00 C ATOM 220 C ALA A 11 6.489 2.621 -1.641 1.00 0.00 C ATOM 221 O ALA A 11 7.440 1.974 -2.078 1.00 0.00 O ATOM 222 CB ALA A 11 4.613 3.350 -3.195 1.00 0.00 C ATOM 0 H ALA A 11 3.983 1.478 -0.566 1.00 0.00 H new ATOM 0 HA ALA A 11 5.066 1.358 -2.598 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.300 3.322 -4.041 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.610 3.092 -3.534 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.605 4.352 -2.767 1.00 0.00 H new ATOM 228 N LYS A 12 6.591 3.583 -0.736 1.00 0.00 N ATOM 229 CA LYS A 12 7.880 3.954 -0.178 1.00 0.00 C ATOM 230 C LYS A 12 8.727 2.695 0.017 1.00 0.00 C ATOM 231 O LYS A 12 8.530 1.869 0.909 1.00 0.00 O ATOM 232 CB LYS A 12 7.695 4.774 1.101 1.00 0.00 C ATOM 233 CG LYS A 12 8.602 6.007 1.098 1.00 0.00 C ATOM 234 CD LYS A 12 9.406 6.099 2.396 1.00 0.00 C ATOM 235 CE LYS A 12 10.620 7.014 2.226 1.00 0.00 C ATOM 236 NZ LYS A 12 11.691 6.636 3.173 1.00 0.00 N ATOM 0 H LYS A 12 5.801 4.117 -0.375 1.00 0.00 H new ATOM 0 HA LYS A 12 8.422 4.601 -0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.654 5.084 1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.919 4.155 1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.282 5.961 0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.999 6.906 0.975 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.770 6.478 3.196 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.735 5.104 2.695 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.991 6.949 1.203 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.328 8.051 2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.507 7.267 3.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.338 6.721 4.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.982 5.654 2.994 1.00 0.00 H new