USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 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 8.150 -2.970 -0.280 1.00 0.00 N ATOM 2 CA THR A 1 6.920 -3.722 -0.459 1.00 0.00 C ATOM 3 C THR A 1 5.750 -2.999 0.213 1.00 0.00 C ATOM 4 O THR A 1 5.745 -2.818 1.429 1.00 0.00 O ATOM 5 CB THR A 1 7.148 -5.137 0.076 1.00 0.00 C ATOM 6 OG1 THR A 1 7.261 -5.938 -1.097 1.00 0.00 O ATOM 7 CG2 THR A 1 5.918 -5.698 0.792 1.00 0.00 C ATOM 0 H1 THR A 1 8.935 -3.473 -0.741 1.00 0.00 H new ATOM 0 H2 THR A 1 8.045 -2.027 -0.706 1.00 0.00 H new ATOM 0 H3 THR A 1 8.352 -2.871 0.735 1.00 0.00 H new ATOM 0 HA THR A 1 6.653 -3.797 -1.513 1.00 0.00 H new ATOM 0 HB THR A 1 7.996 -5.133 0.760 1.00 0.00 H new ATOM 0 HG1 THR A 1 7.412 -6.872 -0.842 1.00 0.00 H new ATOM 0 HG21 THR A 1 6.134 -6.704 1.152 1.00 0.00 H new ATOM 0 HG22 THR A 1 5.665 -5.057 1.636 1.00 0.00 H new ATOM 0 HG23 THR A 1 5.078 -5.733 0.098 1.00 0.00 H new ATOM 15 N TRP A 2 4.787 -2.608 -0.608 1.00 0.00 N ATOM 16 CA TRP A 2 3.615 -1.910 -0.110 1.00 0.00 C ATOM 17 C TRP A 2 2.547 -2.954 0.221 1.00 0.00 C ATOM 18 O TRP A 2 2.710 -4.133 -0.091 1.00 0.00 O ATOM 19 CB TRP A 2 3.134 -0.859 -1.112 1.00 0.00 C ATOM 20 CG TRP A 2 3.778 -0.976 -2.494 1.00 0.00 C ATOM 21 CD1 TRP A 2 5.072 -0.844 -2.816 1.00 0.00 C ATOM 22 CD2 TRP A 2 3.101 -1.260 -3.737 1.00 0.00 C ATOM 23 NE1 TRP A 2 5.278 -1.019 -4.170 1.00 0.00 N ATOM 24 CE2 TRP A 2 4.041 -1.280 -4.747 1.00 0.00 C ATOM 25 CE3 TRP A 2 1.740 -1.492 -3.999 1.00 0.00 C ATOM 26 CZ2 TRP A 2 3.721 -1.528 -6.088 1.00 0.00 C ATOM 27 CZ3 TRP A 2 1.435 -1.738 -5.343 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.370 -1.762 -6.372 1.00 0.00 C ATOM 0 H TRP A 2 4.795 -2.762 -1.616 1.00 0.00 H new ATOM 0 HA TRP A 2 3.854 -1.357 0.798 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.052 -0.942 -1.218 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.340 0.133 -0.709 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.856 -0.628 -2.105 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.173 -0.966 -4.657 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.988 -1.481 -3.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.475 -1.538 -6.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.402 -1.922 -5.598 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.055 -1.960 -7.386 1.00 0.00 H new ATOM 39 N LEU A 3 1.478 -2.484 0.847 1.00 0.00 N ATOM 40 CA LEU A 3 0.384 -3.362 1.222 1.00 0.00 C ATOM 41 C LEU A 3 -0.788 -3.149 0.262 1.00 0.00 C ATOM 42 O LEU A 3 -1.262 -4.096 -0.366 1.00 0.00 O ATOM 43 CB LEU A 3 0.018 -3.163 2.694 1.00 0.00 C ATOM 44 CG LEU A 3 -0.579 -4.378 3.407 1.00 0.00 C ATOM 45 CD1 LEU A 3 0.522 -5.272 3.981 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.583 -3.948 4.477 1.00 0.00 C ATOM 0 H LEU A 3 1.347 -1.506 1.104 1.00 0.00 H new ATOM 0 HA LEU A 3 0.685 -4.406 1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.914 -2.855 3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.694 -2.340 2.763 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.125 -4.970 2.673 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.071 -6.128 4.483 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.165 -5.622 3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.116 -4.704 4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.992 -4.831 4.968 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.082 -3.322 5.215 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.392 -3.384 4.012 1.00 0.00 H new ATOM 58 N LYS A 4 -1.223 -1.901 0.178 1.00 0.00 N ATOM 59 CA LYS A 4 -2.331 -1.551 -0.694 1.00 0.00 C ATOM 60 C LYS A 4 -3.509 -2.486 -0.415 1.00 0.00 C ATOM 61 O LYS A 4 -3.759 -3.420 -1.177 1.00 0.00 O ATOM 62 CB LYS A 4 -1.881 -1.548 -2.157 1.00 0.00 C ATOM 63 CG LYS A 4 -3.055 -1.250 -3.091 1.00 0.00 C ATOM 64 CD LYS A 4 -2.731 -1.665 -4.528 1.00 0.00 C ATOM 65 CE LYS A 4 -3.913 -1.386 -5.459 1.00 0.00 C ATOM 66 NZ LYS A 4 -3.613 -0.241 -6.347 1.00 0.00 N ATOM 0 H LYS A 4 -0.828 -1.119 0.700 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.673 -0.537 -0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.100 -0.801 -2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.447 -2.515 -2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.942 -1.781 -2.747 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.288 -0.186 -3.060 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.852 -1.123 -4.878 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.483 -2.726 -4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.129 -2.271 -6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.805 -1.173 -4.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.425 -0.065 -6.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.429 0.606 -5.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.774 -0.458 -6.922 1.00 0.00 H new ATOM 80 N LYS A 5 -4.202 -2.202 0.677 1.00 0.00 N ATOM 81 CA LYS A 5 -5.348 -3.007 1.066 1.00 0.00 C ATOM 82 C LYS A 5 -6.618 -2.400 0.467 1.00 0.00 C ATOM 83 O LYS A 5 -7.282 -3.028 -0.357 1.00 0.00 O ATOM 84 CB LYS A 5 -5.399 -3.165 2.587 1.00 0.00 C ATOM 85 CG LYS A 5 -5.539 -4.637 2.981 1.00 0.00 C ATOM 86 CD LYS A 5 -5.666 -4.790 4.499 1.00 0.00 C ATOM 87 CE LYS A 5 -6.226 -6.165 4.866 1.00 0.00 C ATOM 88 NZ LYS A 5 -6.352 -6.296 6.335 1.00 0.00 N ATOM 0 H LYS A 5 -3.993 -1.426 1.305 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.258 -4.017 0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.493 -2.751 3.030 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.238 -2.596 2.987 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.415 -5.065 2.494 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.673 -5.196 2.627 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.690 -4.655 4.965 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.318 -4.011 4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.200 -6.305 4.397 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.571 -6.946 4.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.734 -7.235 6.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.416 -6.183 6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.995 -5.562 6.695 1.00 0.00 H new ATOM 102 N ARG A 6 -6.919 -1.185 0.905 1.00 0.00 N ATOM 103 CA ARG A 6 -8.098 -0.487 0.422 1.00 0.00 C ATOM 104 C ARG A 6 -7.825 1.016 0.335 1.00 0.00 C ATOM 105 O ARG A 6 -7.980 1.736 1.321 1.00 0.00 O ATOM 106 CB ARG A 6 -9.296 -0.729 1.341 1.00 0.00 C ATOM 107 CG ARG A 6 -10.587 -0.872 0.533 1.00 0.00 C ATOM 108 CD ARG A 6 -11.735 -1.369 1.415 1.00 0.00 C ATOM 109 NE ARG A 6 -12.542 -2.367 0.679 1.00 0.00 N ATOM 110 CZ ARG A 6 -13.445 -3.173 1.254 1.00 0.00 C ATOM 111 NH1 ARG A 6 -13.661 -3.104 2.575 1.00 0.00 N ATOM 112 NH2 ARG A 6 -14.132 -4.050 0.508 1.00 0.00 N ATOM 0 H ARG A 6 -6.367 -0.667 1.589 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.332 -0.876 -0.569 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.130 -1.631 1.931 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.393 0.098 2.044 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.852 0.089 0.092 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.429 -1.568 -0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.338 -1.812 2.328 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.364 -0.531 1.715 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.402 -2.446 -0.328 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -13.138 -2.438 3.143 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.348 -3.718 3.012 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.967 -4.104 -0.497 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -14.819 -4.664 0.946 1.00 0.00 H new ATOM 126 N ARG A 7 -7.425 1.445 -0.853 1.00 0.00 N ATOM 127 CA ARG A 7 -7.130 2.849 -1.080 1.00 0.00 C ATOM 128 C ARG A 7 -5.697 3.168 -0.650 1.00 0.00 C ATOM 129 O ARG A 7 -5.139 4.191 -1.043 1.00 0.00 O ATOM 130 CB ARG A 7 -8.098 3.748 -0.309 1.00 0.00 C ATOM 131 CG ARG A 7 -8.589 4.904 -1.183 1.00 0.00 C ATOM 132 CD ARG A 7 -9.216 6.009 -0.330 1.00 0.00 C ATOM 133 NE ARG A 7 -10.656 6.135 -0.645 1.00 0.00 N ATOM 134 CZ ARG A 7 -11.418 7.173 -0.273 1.00 0.00 C ATOM 135 NH1 ARG A 7 -10.881 8.181 0.429 1.00 0.00 N ATOM 136 NH2 ARG A 7 -12.716 7.203 -0.604 1.00 0.00 N ATOM 0 H ARG A 7 -7.298 0.845 -1.668 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.244 3.042 -2.147 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.949 3.161 0.035 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.604 4.143 0.579 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.756 5.311 -1.756 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.321 4.536 -1.902 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.085 5.782 0.728 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.710 6.956 -0.517 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.096 5.385 -1.178 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.893 8.158 0.680 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -11.461 8.971 0.712 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.124 6.436 -1.139 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.296 7.993 -0.321 1.00 0.00 H new ATOM 150 N TRP A 8 -5.140 2.271 0.152 1.00 0.00 N ATOM 151 CA TRP A 8 -3.783 2.443 0.640 1.00 0.00 C ATOM 152 C TRP A 8 -2.828 2.245 -0.539 1.00 0.00 C ATOM 153 O TRP A 8 -3.131 1.500 -1.469 1.00 0.00 O ATOM 154 CB TRP A 8 -3.496 1.497 1.807 1.00 0.00 C ATOM 155 CG TRP A 8 -3.842 2.077 3.179 1.00 0.00 C ATOM 156 CD1 TRP A 8 -3.468 3.257 3.694 1.00 0.00 C ATOM 157 CD2 TRP A 8 -4.651 1.454 4.199 1.00 0.00 C ATOM 158 NE1 TRP A 8 -3.975 3.438 4.965 1.00 0.00 N ATOM 159 CE2 TRP A 8 -4.717 2.306 5.281 1.00 0.00 C ATOM 160 CE3 TRP A 8 -5.306 0.210 4.205 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -5.427 2.007 6.450 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -6.010 -0.075 5.381 1.00 0.00 C ATOM 163 CH2 TRP A 8 -6.087 0.773 6.479 1.00 0.00 C ATOM 0 H TRP A 8 -5.605 1.423 0.476 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.641 3.448 1.038 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -4.060 0.576 1.661 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.439 1.230 1.793 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -2.848 3.976 3.179 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.832 4.252 5.562 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -5.269 -0.472 3.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.463 2.692 7.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.530 -1.020 5.439 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -6.654 0.481 7.351 1.00 0.00 H new ATOM 174 N LYS A 9 -1.695 2.927 -0.461 1.00 0.00 N ATOM 175 CA LYS A 9 -0.693 2.836 -1.510 1.00 0.00 C ATOM 176 C LYS A 9 0.577 3.561 -1.061 1.00 0.00 C ATOM 177 O LYS A 9 1.012 4.514 -1.704 1.00 0.00 O ATOM 178 CB LYS A 9 -1.258 3.350 -2.836 1.00 0.00 C ATOM 179 CG LYS A 9 -0.503 2.748 -4.023 1.00 0.00 C ATOM 180 CD LYS A 9 0.595 3.695 -4.511 1.00 0.00 C ATOM 181 CE LYS A 9 0.392 4.058 -5.983 1.00 0.00 C ATOM 182 NZ LYS A 9 1.606 4.704 -6.531 1.00 0.00 N ATOM 0 H LYS A 9 -1.448 3.545 0.312 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.421 1.796 -1.687 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.316 3.097 -2.907 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.187 4.437 -2.869 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.063 1.794 -3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.200 2.543 -4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.594 4.602 -3.906 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.570 3.225 -4.380 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.161 3.160 -6.556 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.461 4.729 -6.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.450 4.944 -7.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.810 5.571 -5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.412 4.051 -6.453 1.00 0.00 H new ATOM 196 N LYS A 10 1.137 3.080 0.040 1.00 0.00 N ATOM 197 CA LYS A 10 2.349 3.670 0.583 1.00 0.00 C ATOM 198 C LYS A 10 3.547 2.797 0.207 1.00 0.00 C ATOM 199 O LYS A 10 4.034 2.017 1.026 1.00 0.00 O ATOM 200 CB LYS A 10 2.205 3.902 2.087 1.00 0.00 C ATOM 201 CG LYS A 10 2.971 5.152 2.525 1.00 0.00 C ATOM 202 CD LYS A 10 3.888 4.846 3.711 1.00 0.00 C ATOM 203 CE LYS A 10 3.154 5.043 5.038 1.00 0.00 C ATOM 204 NZ LYS A 10 4.048 4.735 6.176 1.00 0.00 N ATOM 0 H LYS A 10 0.773 2.288 0.571 1.00 0.00 H new ATOM 0 HA LYS A 10 2.522 4.654 0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.151 4.009 2.343 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.578 3.034 2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.563 5.531 1.692 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.266 5.937 2.799 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.249 3.820 3.640 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.763 5.495 3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.799 6.071 5.115 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.275 4.399 5.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.534 4.874 7.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.366 3.747 6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.873 5.367 6.150 1.00 0.00 H new ATOM 218 N ALA A 11 3.992 2.957 -1.031 1.00 0.00 N ATOM 219 CA ALA A 11 5.124 2.193 -1.525 1.00 0.00 C ATOM 220 C ALA A 11 6.276 2.291 -0.522 1.00 0.00 C ATOM 221 O ALA A 11 6.478 1.389 0.289 1.00 0.00 O ATOM 222 CB ALA A 11 5.516 2.699 -2.914 1.00 0.00 C ATOM 0 H ALA A 11 3.588 3.605 -1.707 1.00 0.00 H new ATOM 0 HA ALA A 11 4.862 1.140 -1.625 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.366 2.125 -3.284 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.674 2.580 -3.596 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.789 3.753 -2.854 1.00 0.00 H new ATOM 228 N LYS A 12 7.002 3.396 -0.611 1.00 0.00 N ATOM 229 CA LYS A 12 8.128 3.626 0.278 1.00 0.00 C ATOM 230 C LYS A 12 9.017 2.380 0.300 1.00 0.00 C ATOM 231 O LYS A 12 8.861 1.442 1.080 1.00 0.00 O ATOM 232 CB LYS A 12 7.639 4.056 1.663 1.00 0.00 C ATOM 233 CG LYS A 12 8.237 5.406 2.061 1.00 0.00 C ATOM 234 CD LYS A 12 8.252 5.572 3.582 1.00 0.00 C ATOM 235 CE LYS A 12 8.812 6.940 3.978 1.00 0.00 C ATOM 236 NZ LYS A 12 8.299 7.345 5.306 1.00 0.00 N ATOM 0 H LYS A 12 6.832 4.142 -1.286 1.00 0.00 H new ATOM 0 HA LYS A 12 8.740 4.450 -0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.551 4.122 1.664 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.913 3.301 2.400 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.252 5.487 1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.658 6.212 1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.241 5.462 3.974 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.856 4.784 4.032 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.901 6.902 3.998 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.533 7.684 3.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.689 8.275 5.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.261 7.401 5.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.587 6.643 6.018 1.00 0.00 H new