USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 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+ 141:sc= 0.076 (180deg=-0.0754) USER MOD Single : A 1 THR OG1 : rot 180:sc= -0.0408 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+ 153:sc= 1.12 (180deg=1.06) 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 8.871 -2.720 -0.639 1.00 0.00 N ATOM 2 CA THR A 1 7.889 -3.322 -1.524 1.00 0.00 C ATOM 3 C THR A 1 6.567 -2.556 -1.455 1.00 0.00 C ATOM 4 O THR A 1 6.276 -1.902 -0.454 1.00 0.00 O ATOM 5 CB THR A 1 7.756 -4.799 -1.146 1.00 0.00 C ATOM 6 OG1 THR A 1 6.829 -5.318 -2.096 1.00 0.00 O ATOM 7 CG2 THR A 1 7.059 -4.998 0.201 1.00 0.00 C ATOM 0 H1 THR A 1 9.428 -3.468 -0.178 1.00 0.00 H new ATOM 0 H2 THR A 1 9.504 -2.106 -1.190 1.00 0.00 H new ATOM 0 H3 THR A 1 8.385 -2.154 0.086 1.00 0.00 H new ATOM 0 HA THR A 1 8.207 -3.264 -2.565 1.00 0.00 H new ATOM 0 HB THR A 1 8.745 -5.256 -1.114 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.686 -6.272 -1.925 1.00 0.00 H new ATOM 0 HG21 THR A 1 6.990 -6.063 0.421 1.00 0.00 H new ATOM 0 HG22 THR A 1 7.632 -4.502 0.984 1.00 0.00 H new ATOM 0 HG23 THR A 1 6.057 -4.571 0.159 1.00 0.00 H new ATOM 15 N TRP A 2 5.801 -2.662 -2.531 1.00 0.00 N ATOM 16 CA TRP A 2 4.517 -1.987 -2.605 1.00 0.00 C ATOM 17 C TRP A 2 3.708 -2.373 -1.365 1.00 0.00 C ATOM 18 O TRP A 2 4.200 -3.093 -0.498 1.00 0.00 O ATOM 19 CB TRP A 2 3.798 -2.318 -3.915 1.00 0.00 C ATOM 20 CG TRP A 2 2.491 -3.091 -3.730 1.00 0.00 C ATOM 21 CD1 TRP A 2 2.249 -4.114 -2.899 1.00 0.00 C ATOM 22 CD2 TRP A 2 1.249 -2.859 -4.426 1.00 0.00 C ATOM 23 NE1 TRP A 2 0.947 -4.558 -3.010 1.00 0.00 N ATOM 24 CE2 TRP A 2 0.320 -3.770 -3.968 1.00 0.00 C ATOM 25 CE3 TRP A 2 0.921 -1.911 -5.412 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -0.999 -3.823 -4.438 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -0.399 -1.978 -5.872 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.347 -2.888 -5.420 1.00 0.00 C ATOM 0 H TRP A 2 6.045 -3.206 -3.359 1.00 0.00 H new ATOM 0 HA TRP A 2 4.650 -0.905 -2.611 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.587 -1.390 -4.446 1.00 0.00 H new ATOM 0 HB3 TRP A 2 4.467 -2.902 -4.547 1.00 0.00 H new ATOM 0 HD1 TRP A 2 2.981 -4.538 -2.227 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.523 -5.323 -2.486 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.632 -1.188 -5.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.708 -4.546 -4.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.702 -1.273 -6.632 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.348 -2.874 -5.825 1.00 0.00 H new ATOM 39 N LEU A 3 2.480 -1.875 -1.321 1.00 0.00 N ATOM 40 CA LEU A 3 1.598 -2.159 -0.202 1.00 0.00 C ATOM 41 C LEU A 3 0.238 -1.504 -0.451 1.00 0.00 C ATOM 42 O LEU A 3 0.136 -0.555 -1.227 1.00 0.00 O ATOM 43 CB LEU A 3 2.252 -1.737 1.116 1.00 0.00 C ATOM 44 CG LEU A 3 2.261 -2.790 2.227 1.00 0.00 C ATOM 45 CD1 LEU A 3 0.839 -3.211 2.595 1.00 0.00 C ATOM 46 CD2 LEU A 3 3.132 -3.987 1.839 1.00 0.00 C ATOM 0 H LEU A 3 2.076 -1.277 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 3 1.425 -3.232 -0.116 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.282 -1.445 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.737 -0.851 1.487 1.00 0.00 H new ATOM 0 HG LEU A 3 2.704 -2.344 3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.874 -3.960 3.386 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.281 -2.342 2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.346 -3.632 1.719 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.122 -4.721 2.645 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.741 -4.442 0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.155 -3.652 1.666 1.00 0.00 H new ATOM 58 N LYS A 4 -0.772 -2.036 0.222 1.00 0.00 N ATOM 59 CA LYS A 4 -2.121 -1.516 0.083 1.00 0.00 C ATOM 60 C LYS A 4 -3.006 -2.103 1.184 1.00 0.00 C ATOM 61 O LYS A 4 -2.550 -2.921 1.981 1.00 0.00 O ATOM 62 CB LYS A 4 -2.649 -1.766 -1.330 1.00 0.00 C ATOM 63 CG LYS A 4 -2.773 -3.266 -1.611 1.00 0.00 C ATOM 64 CD LYS A 4 -3.912 -3.547 -2.593 1.00 0.00 C ATOM 65 CE LYS A 4 -4.658 -4.827 -2.214 1.00 0.00 C ATOM 66 NZ LYS A 4 -5.333 -5.404 -3.399 1.00 0.00 N ATOM 0 H LYS A 4 -0.683 -2.822 0.865 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.127 -0.434 0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.622 -1.288 -1.449 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.979 -1.310 -2.059 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.835 -3.642 -2.019 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.952 -3.801 -0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.606 -2.706 -2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.512 -3.640 -3.603 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.959 -5.552 -1.797 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.393 -4.611 -1.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.835 -6.272 -3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.014 -4.716 -3.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.625 -5.629 -4.127 1.00 0.00 H new ATOM 80 N LYS A 5 -4.254 -1.662 1.193 1.00 0.00 N ATOM 81 CA LYS A 5 -5.208 -2.134 2.183 1.00 0.00 C ATOM 82 C LYS A 5 -6.627 -1.811 1.714 1.00 0.00 C ATOM 83 O LYS A 5 -7.320 -2.676 1.180 1.00 0.00 O ATOM 84 CB LYS A 5 -4.873 -1.565 3.564 1.00 0.00 C ATOM 85 CG LYS A 5 -4.813 -2.676 4.615 1.00 0.00 C ATOM 86 CD LYS A 5 -3.849 -2.309 5.745 1.00 0.00 C ATOM 87 CE LYS A 5 -3.243 -3.564 6.377 1.00 0.00 C ATOM 88 NZ LYS A 5 -3.411 -3.537 7.847 1.00 0.00 N ATOM 0 H LYS A 5 -4.628 -0.982 0.531 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.145 -3.217 2.285 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.916 -1.045 3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.624 -0.829 3.850 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.809 -2.850 5.023 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.493 -3.607 4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.054 -1.672 5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.376 -1.733 6.505 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.722 -4.453 5.967 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.184 -3.629 6.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.994 -4.396 8.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.933 -2.699 8.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.424 -3.497 8.080 1.00 0.00 H new ATOM 102 N ARG A 6 -7.018 -0.563 1.929 1.00 0.00 N ATOM 103 CA ARG A 6 -8.344 -0.116 1.534 1.00 0.00 C ATOM 104 C ARG A 6 -8.295 1.342 1.075 1.00 0.00 C ATOM 105 O ARG A 6 -9.217 2.112 1.343 1.00 0.00 O ATOM 106 CB ARG A 6 -9.336 -0.247 2.690 1.00 0.00 C ATOM 107 CG ARG A 6 -10.757 -0.476 2.170 1.00 0.00 C ATOM 108 CD ARG A 6 -11.744 -0.644 3.327 1.00 0.00 C ATOM 109 NE ARG A 6 -13.047 -1.122 2.815 1.00 0.00 N ATOM 110 CZ ARG A 6 -14.116 -1.361 3.587 1.00 0.00 C ATOM 111 NH1 ARG A 6 -14.043 -1.166 4.910 1.00 0.00 N ATOM 112 NH2 ARG A 6 -15.258 -1.794 3.035 1.00 0.00 N ATOM 0 H ARG A 6 -6.441 0.152 2.371 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.678 -0.749 0.712 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.042 -1.076 3.334 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.309 0.655 3.301 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.060 0.366 1.548 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.778 -1.364 1.538 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.348 -1.353 4.054 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.874 0.306 3.846 1.00 0.00 H new ATOM 0 HE ARG A 6 -13.137 -1.280 1.811 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -13.174 -0.836 5.330 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.856 -1.348 5.498 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -15.313 -1.942 2.027 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -16.072 -1.976 3.623 1.00 0.00 H new ATOM 126 N ARG A 7 -7.211 1.679 0.392 1.00 0.00 N ATOM 127 CA ARG A 7 -7.031 3.032 -0.108 1.00 0.00 C ATOM 128 C ARG A 7 -5.544 3.327 -0.316 1.00 0.00 C ATOM 129 O ARG A 7 -5.186 4.210 -1.094 1.00 0.00 O ATOM 130 CB ARG A 7 -7.618 4.059 0.862 1.00 0.00 C ATOM 131 CG ARG A 7 -8.991 4.540 0.388 1.00 0.00 C ATOM 132 CD ARG A 7 -8.863 5.794 -0.481 1.00 0.00 C ATOM 133 NE ARG A 7 -10.206 6.324 -0.804 1.00 0.00 N ATOM 134 CZ ARG A 7 -10.428 7.532 -1.340 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.397 8.343 -1.614 1.00 0.00 N ATOM 136 NH2 ARG A 7 -11.681 7.930 -1.600 1.00 0.00 N ATOM 0 H ARG A 7 -6.448 1.038 0.173 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.556 3.107 -1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.706 3.618 1.855 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.942 4.909 0.950 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.482 3.749 -0.179 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.623 4.753 1.250 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.280 6.552 0.043 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.326 5.557 -1.399 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.013 5.733 -0.606 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.443 8.041 -1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.566 9.262 -2.022 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.466 7.313 -1.390 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.850 8.850 -2.008 1.00 0.00 H new ATOM 150 N TRP A 8 -4.719 2.572 0.394 1.00 0.00 N ATOM 151 CA TRP A 8 -3.279 2.742 0.297 1.00 0.00 C ATOM 152 C TRP A 8 -2.797 1.990 -0.945 1.00 0.00 C ATOM 153 O TRP A 8 -3.202 0.853 -1.183 1.00 0.00 O ATOM 154 CB TRP A 8 -2.585 2.283 1.581 1.00 0.00 C ATOM 155 CG TRP A 8 -2.903 3.147 2.803 1.00 0.00 C ATOM 156 CD1 TRP A 8 -2.419 4.358 3.105 1.00 0.00 C ATOM 157 CD2 TRP A 8 -3.802 2.812 3.882 1.00 0.00 C ATOM 158 NE1 TRP A 8 -2.937 4.829 4.294 1.00 0.00 N ATOM 159 CE2 TRP A 8 -3.805 3.858 4.781 1.00 0.00 C ATOM 160 CE3 TRP A 8 -4.586 1.664 4.090 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -4.574 3.861 5.952 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -5.349 1.682 5.264 1.00 0.00 C ATOM 163 CH2 TRP A 8 -5.363 2.728 6.180 1.00 0.00 C ATOM 0 H TRP A 8 -5.020 1.841 1.039 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.021 3.795 0.188 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.876 1.254 1.791 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.507 2.283 1.419 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.711 4.899 2.494 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -2.723 5.724 4.734 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.599 0.834 3.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.559 4.692 6.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -5.970 0.823 5.473 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -5.980 2.666 7.064 1.00 0.00 H new ATOM 174 N LYS A 9 -1.938 2.655 -1.704 1.00 0.00 N ATOM 175 CA LYS A 9 -1.397 2.063 -2.915 1.00 0.00 C ATOM 176 C LYS A 9 -0.020 2.666 -3.201 1.00 0.00 C ATOM 177 O LYS A 9 0.438 2.664 -4.342 1.00 0.00 O ATOM 178 CB LYS A 9 -2.385 2.213 -4.073 1.00 0.00 C ATOM 179 CG LYS A 9 -2.111 1.176 -5.166 1.00 0.00 C ATOM 180 CD LYS A 9 -2.391 1.756 -6.554 1.00 0.00 C ATOM 181 CE LYS A 9 -1.144 1.683 -7.439 1.00 0.00 C ATOM 182 NZ LYS A 9 -0.111 2.626 -6.958 1.00 0.00 N ATOM 0 H LYS A 9 -1.604 3.598 -1.504 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.256 0.990 -2.784 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.404 2.097 -3.704 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.310 3.217 -4.492 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.074 0.847 -5.108 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.734 0.297 -5.003 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.208 1.208 -7.024 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.715 2.792 -6.461 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.748 0.668 -7.436 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.408 1.919 -8.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.831 2.277 -7.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.269 3.561 -7.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.167 2.704 -5.922 1.00 0.00 H new ATOM 196 N LYS A 10 0.602 3.169 -2.144 1.00 0.00 N ATOM 197 CA LYS A 10 1.917 3.774 -2.266 1.00 0.00 C ATOM 198 C LYS A 10 2.978 2.673 -2.309 1.00 0.00 C ATOM 199 O LYS A 10 3.416 2.270 -3.386 1.00 0.00 O ATOM 200 CB LYS A 10 2.140 4.801 -1.154 1.00 0.00 C ATOM 201 CG LYS A 10 2.467 6.178 -1.735 1.00 0.00 C ATOM 202 CD LYS A 10 1.207 7.040 -1.843 1.00 0.00 C ATOM 203 CE LYS A 10 1.493 8.333 -2.610 1.00 0.00 C ATOM 204 NZ LYS A 10 0.632 9.430 -2.114 1.00 0.00 N ATOM 0 H LYS A 10 0.219 3.170 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 10 1.996 4.329 -3.201 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.248 4.868 -0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.955 4.472 -0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.201 6.678 -1.104 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.919 6.063 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.420 6.479 -2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.838 7.278 -0.845 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.542 8.606 -2.496 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.318 8.178 -3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.838 10.300 -2.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.367 9.173 -2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.819 9.588 -1.103 1.00 0.00 H new ATOM 218 N ALA A 11 3.362 2.219 -1.126 1.00 0.00 N ATOM 219 CA ALA A 11 4.364 1.173 -1.015 1.00 0.00 C ATOM 220 C ALA A 11 4.923 1.157 0.410 1.00 0.00 C ATOM 221 O ALA A 11 4.508 0.343 1.234 1.00 0.00 O ATOM 222 CB ALA A 11 5.453 1.395 -2.066 1.00 0.00 C ATOM 0 H ALA A 11 2.997 2.556 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 11 3.921 0.196 -1.206 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.205 0.610 -1.982 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.009 1.368 -3.061 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.922 2.365 -1.904 1.00 0.00 H new ATOM 228 N LYS A 12 5.856 2.065 0.655 1.00 0.00 N ATOM 229 CA LYS A 12 6.476 2.165 1.966 1.00 0.00 C ATOM 230 C LYS A 12 7.682 1.227 2.027 1.00 0.00 C ATOM 231 O LYS A 12 7.618 0.053 2.391 1.00 0.00 O ATOM 232 CB LYS A 12 5.444 1.914 3.068 1.00 0.00 C ATOM 233 CG LYS A 12 5.677 2.845 4.259 1.00 0.00 C ATOM 234 CD LYS A 12 4.350 3.257 4.900 1.00 0.00 C ATOM 235 CE LYS A 12 4.169 2.590 6.264 1.00 0.00 C ATOM 236 NZ LYS A 12 2.815 2.003 6.378 1.00 0.00 N ATOM 0 H LYS A 12 6.198 2.738 -0.031 1.00 0.00 H new ATOM 0 HA LYS A 12 6.849 3.175 2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.440 2.068 2.673 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.502 0.876 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.303 2.346 4.999 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.218 3.733 3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.318 4.341 5.014 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.524 2.981 4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.921 1.813 6.398 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.322 3.322 7.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.709 1.554 7.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.102 2.752 6.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.682 1.290 5.633 1.00 0.00 H new