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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= -2.19! 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+ 172:sc= 0 (180deg=-0.0431) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 7.907 -1.759 1.258 1.00 0.00 N ATOM 2 CA THR A 1 6.770 -1.980 0.383 1.00 0.00 C ATOM 3 C THR A 1 5.551 -2.427 1.193 1.00 0.00 C ATOM 4 O THR A 1 5.677 -3.218 2.126 1.00 0.00 O ATOM 5 CB THR A 1 7.187 -2.989 -0.690 1.00 0.00 C ATOM 6 OG1 THR A 1 6.381 -2.653 -1.816 1.00 0.00 O ATOM 7 CG2 THR A 1 6.770 -4.419 -0.345 1.00 0.00 C ATOM 0 H1 THR A 1 8.726 -1.456 0.693 1.00 0.00 H new ATOM 0 H2 THR A 1 7.673 -1.020 1.952 1.00 0.00 H new ATOM 0 H3 THR A 1 8.138 -2.642 1.757 1.00 0.00 H new ATOM 0 HA THR A 1 6.471 -1.058 -0.115 1.00 0.00 H new ATOM 0 HB THR A 1 8.268 -2.950 -0.823 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.588 -3.258 -2.559 1.00 0.00 H new ATOM 0 HG21 THR A 1 7.090 -5.093 -1.139 1.00 0.00 H new ATOM 0 HG22 THR A 1 7.236 -4.717 0.594 1.00 0.00 H new ATOM 0 HG23 THR A 1 5.686 -4.467 -0.243 1.00 0.00 H new ATOM 15 N TRP A 2 4.398 -1.899 0.807 1.00 0.00 N ATOM 16 CA TRP A 2 3.157 -2.233 1.486 1.00 0.00 C ATOM 17 C TRP A 2 2.369 -3.188 0.588 1.00 0.00 C ATOM 18 O TRP A 2 2.562 -4.401 0.644 1.00 0.00 O ATOM 19 CB TRP A 2 2.374 -0.970 1.850 1.00 0.00 C ATOM 20 CG TRP A 2 2.522 -0.546 3.313 1.00 0.00 C ATOM 21 CD1 TRP A 2 3.311 -1.085 4.253 1.00 0.00 C ATOM 22 CD2 TRP A 2 1.826 0.535 3.969 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.175 -0.433 5.461 1.00 0.00 N ATOM 24 CE2 TRP A 2 2.244 0.583 5.283 1.00 0.00 C ATOM 25 CE3 TRP A 2 0.876 1.441 3.468 1.00 0.00 C ATOM 26 CZ2 TRP A 2 1.763 1.520 6.206 1.00 0.00 C ATOM 27 CZ3 TRP A 2 0.406 2.372 4.403 1.00 0.00 C ATOM 28 CH2 TRP A 2 0.816 2.434 5.730 1.00 0.00 C ATOM 0 H TRP A 2 4.297 -1.242 0.033 1.00 0.00 H new ATOM 0 HA TRP A 2 3.358 -2.733 2.433 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.706 -0.152 1.210 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.318 -1.135 1.635 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.970 -1.924 4.086 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.667 -0.656 6.326 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.535 1.421 2.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.105 1.536 7.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.326 3.092 4.070 1.00 0.00 H new ATOM 0 HH2 TRP A 2 0.406 3.184 6.390 1.00 0.00 H new ATOM 39 N LEU A 3 1.496 -2.603 -0.220 1.00 0.00 N ATOM 40 CA LEU A 3 0.678 -3.387 -1.129 1.00 0.00 C ATOM 41 C LEU A 3 -0.117 -2.443 -2.035 1.00 0.00 C ATOM 42 O LEU A 3 0.020 -2.489 -3.257 1.00 0.00 O ATOM 43 CB LEU A 3 -0.197 -4.372 -0.350 1.00 0.00 C ATOM 44 CG LEU A 3 -0.708 -5.581 -1.135 1.00 0.00 C ATOM 45 CD1 LEU A 3 -1.413 -5.144 -2.420 1.00 0.00 C ATOM 46 CD2 LEU A 3 0.424 -6.574 -1.411 1.00 0.00 C ATOM 0 H LEU A 3 1.338 -1.596 -0.264 1.00 0.00 H new ATOM 0 HA LEU A 3 1.307 -3.998 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.372 -4.734 0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.057 -3.830 0.044 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.447 -6.097 -0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.766 -6.023 -2.958 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.261 -4.506 -2.171 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.715 -4.590 -3.048 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.034 -7.424 -1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.204 -6.084 -1.993 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.841 -6.922 -0.466 1.00 0.00 H new ATOM 58 N LYS A 4 -0.929 -1.611 -1.402 1.00 0.00 N ATOM 59 CA LYS A 4 -1.745 -0.658 -2.135 1.00 0.00 C ATOM 60 C LYS A 4 -3.074 -1.315 -2.513 1.00 0.00 C ATOM 61 O LYS A 4 -3.210 -1.867 -3.604 1.00 0.00 O ATOM 62 CB LYS A 4 -0.973 -0.101 -3.333 1.00 0.00 C ATOM 63 CG LYS A 4 -1.550 1.243 -3.780 1.00 0.00 C ATOM 64 CD LYS A 4 -1.824 1.248 -5.286 1.00 0.00 C ATOM 65 CE LYS A 4 -3.000 2.165 -5.626 1.00 0.00 C ATOM 66 NZ LYS A 4 -3.417 1.974 -7.033 1.00 0.00 N ATOM 0 H LYS A 4 -1.040 -1.577 -0.389 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.980 0.202 -1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.078 0.020 -3.069 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.014 -0.811 -4.159 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.474 1.445 -3.238 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.853 2.043 -3.531 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.934 1.579 -5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.039 0.234 -5.623 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.837 1.954 -4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.717 3.205 -5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.216 2.604 -7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.621 2.198 -7.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.707 0.986 -7.178 1.00 0.00 H new ATOM 80 N LYS A 5 -4.020 -1.236 -1.589 1.00 0.00 N ATOM 81 CA LYS A 5 -5.334 -1.816 -1.811 1.00 0.00 C ATOM 82 C LYS A 5 -6.387 -0.978 -1.084 1.00 0.00 C ATOM 83 O LYS A 5 -7.105 -0.199 -1.707 1.00 0.00 O ATOM 84 CB LYS A 5 -5.340 -3.294 -1.414 1.00 0.00 C ATOM 85 CG LYS A 5 -6.284 -4.098 -2.311 1.00 0.00 C ATOM 86 CD LYS A 5 -6.883 -5.284 -1.553 1.00 0.00 C ATOM 87 CE LYS A 5 -5.974 -6.511 -1.644 1.00 0.00 C ATOM 88 NZ LYS A 5 -6.383 -7.536 -0.658 1.00 0.00 N ATOM 0 H LYS A 5 -3.903 -0.779 -0.685 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.587 -1.794 -2.871 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.330 -3.698 -1.487 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.648 -3.394 -0.373 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.084 -3.453 -2.674 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.742 -4.457 -3.186 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.031 -5.014 -0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.864 -5.523 -1.963 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.017 -6.929 -2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.940 -6.218 -1.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.755 -8.361 -0.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.319 -7.140 0.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.363 -7.828 -0.847 1.00 0.00 H new ATOM 102 N ARG A 6 -6.446 -1.168 0.226 1.00 0.00 N ATOM 103 CA ARG A 6 -7.400 -0.439 1.045 1.00 0.00 C ATOM 104 C ARG A 6 -6.673 0.309 2.165 1.00 0.00 C ATOM 105 O ARG A 6 -6.281 -0.290 3.165 1.00 0.00 O ATOM 106 CB ARG A 6 -8.433 -1.385 1.660 1.00 0.00 C ATOM 107 CG ARG A 6 -9.849 -0.826 1.503 1.00 0.00 C ATOM 108 CD ARG A 6 -10.853 -1.638 2.323 1.00 0.00 C ATOM 109 NE ARG A 6 -11.008 -2.989 1.741 1.00 0.00 N ATOM 110 CZ ARG A 6 -12.004 -3.831 2.049 1.00 0.00 C ATOM 111 NH1 ARG A 6 -12.940 -3.466 2.935 1.00 0.00 N ATOM 112 NH2 ARG A 6 -12.063 -5.038 1.470 1.00 0.00 N ATOM 0 H ARG A 6 -5.849 -1.816 0.740 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.915 0.274 0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.368 -2.362 1.180 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.212 -1.534 2.717 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.870 0.216 1.824 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.136 -0.842 0.451 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.513 -1.715 3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.816 -1.128 2.341 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.313 -3.299 1.062 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.895 -2.547 3.375 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.698 -4.107 3.169 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.350 -5.315 0.795 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.821 -5.679 1.704 1.00 0.00 H new ATOM 126 N ARG A 7 -6.517 1.609 1.961 1.00 0.00 N ATOM 127 CA ARG A 7 -5.846 2.446 2.940 1.00 0.00 C ATOM 128 C ARG A 7 -4.330 2.379 2.745 1.00 0.00 C ATOM 129 O ARG A 7 -3.599 3.237 3.239 1.00 0.00 O ATOM 130 CB ARG A 7 -6.189 2.009 4.366 1.00 0.00 C ATOM 131 CG ARG A 7 -6.487 3.218 5.253 1.00 0.00 C ATOM 132 CD ARG A 7 -5.220 3.711 5.955 1.00 0.00 C ATOM 133 NE ARG A 7 -5.471 3.869 7.405 1.00 0.00 N ATOM 134 CZ ARG A 7 -4.575 4.352 8.274 1.00 0.00 C ATOM 135 NH1 ARG A 7 -3.363 4.730 7.847 1.00 0.00 N ATOM 136 NH2 ARG A 7 -4.891 4.460 9.573 1.00 0.00 N ATOM 0 H ARG A 7 -6.844 2.103 1.131 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.190 3.470 2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.053 1.345 4.349 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.359 1.441 4.786 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.908 4.022 4.649 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.238 2.951 5.996 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.407 3.003 5.794 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.904 4.662 5.527 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.384 3.592 7.765 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.122 4.650 6.859 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.681 5.098 8.510 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.814 4.174 9.899 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.208 4.828 10.235 1.00 0.00 H new ATOM 150 N TRP A 8 -3.903 1.353 2.025 1.00 0.00 N ATOM 151 CA TRP A 8 -2.487 1.163 1.758 1.00 0.00 C ATOM 152 C TRP A 8 -2.132 1.962 0.501 1.00 0.00 C ATOM 153 O TRP A 8 -2.855 1.917 -0.492 1.00 0.00 O ATOM 154 CB TRP A 8 -2.145 -0.322 1.638 1.00 0.00 C ATOM 155 CG TRP A 8 -2.193 -1.080 2.967 1.00 0.00 C ATOM 156 CD1 TRP A 8 -1.534 -0.803 4.100 1.00 0.00 C ATOM 157 CD2 TRP A 8 -2.972 -2.261 3.255 1.00 0.00 C ATOM 158 NE1 TRP A 8 -1.829 -1.713 5.093 1.00 0.00 N ATOM 159 CE2 TRP A 8 -2.732 -2.628 4.565 1.00 0.00 C ATOM 160 CE3 TRP A 8 -3.851 -2.993 2.439 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -3.331 -3.737 5.172 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -4.441 -4.100 3.061 1.00 0.00 C ATOM 163 CH2 TRP A 8 -4.210 -4.484 4.376 1.00 0.00 C ATOM 0 H TRP A 8 -4.513 0.644 1.618 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.885 1.533 2.588 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.839 -0.789 0.940 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.147 -0.421 1.210 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.856 0.029 4.221 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.453 -1.714 6.041 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.055 -2.723 1.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -3.127 -4.003 6.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -5.125 -4.698 2.477 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.705 -5.353 4.783 1.00 0.00 H new ATOM 174 N LYS A 9 -1.017 2.674 0.587 1.00 0.00 N ATOM 175 CA LYS A 9 -0.557 3.480 -0.531 1.00 0.00 C ATOM 176 C LYS A 9 0.254 2.603 -1.487 1.00 0.00 C ATOM 177 O LYS A 9 0.262 1.380 -1.358 1.00 0.00 O ATOM 178 CB LYS A 9 0.205 4.708 -0.028 1.00 0.00 C ATOM 179 CG LYS A 9 -0.598 5.987 -0.271 1.00 0.00 C ATOM 180 CD LYS A 9 -0.377 6.513 -1.691 1.00 0.00 C ATOM 181 CE LYS A 9 -0.361 8.043 -1.713 1.00 0.00 C ATOM 182 NZ LYS A 9 -1.328 8.557 -2.709 1.00 0.00 N ATOM 0 H LYS A 9 -0.420 2.709 1.413 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.405 3.868 -1.095 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.412 4.601 1.037 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.167 4.776 -0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.658 5.790 -0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.304 6.748 0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.566 6.130 -2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.166 6.145 -2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.608 8.429 -0.724 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.641 8.399 -1.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.305 9.597 -2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.075 8.203 -3.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.285 8.233 -2.463 1.00 0.00 H new ATOM 196 N LYS A 10 0.917 3.262 -2.426 1.00 0.00 N ATOM 197 CA LYS A 10 1.729 2.558 -3.404 1.00 0.00 C ATOM 198 C LYS A 10 2.500 1.436 -2.707 1.00 0.00 C ATOM 199 O LYS A 10 2.252 0.257 -2.960 1.00 0.00 O ATOM 200 CB LYS A 10 2.624 3.539 -4.162 1.00 0.00 C ATOM 201 CG LYS A 10 3.088 2.942 -5.493 1.00 0.00 C ATOM 202 CD LYS A 10 4.528 2.433 -5.394 1.00 0.00 C ATOM 203 CE LYS A 10 4.693 1.105 -6.135 1.00 0.00 C ATOM 204 NZ LYS A 10 5.988 1.068 -6.850 1.00 0.00 N ATOM 0 H LYS A 10 0.908 4.277 -2.530 1.00 0.00 H new ATOM 0 HA LYS A 10 1.097 2.090 -4.159 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.080 4.466 -4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.491 3.793 -3.551 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.428 2.123 -5.778 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.018 3.695 -6.278 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.209 3.174 -5.813 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.801 2.305 -4.346 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.638 0.278 -5.427 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.876 0.973 -6.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.084 0.160 -7.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.027 1.846 -7.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.765 1.172 -6.167 1.00 0.00 H new ATOM 218 N ALA A 11 3.418 1.840 -1.841 1.00 0.00 N ATOM 219 CA ALA A 11 4.227 0.883 -1.105 1.00 0.00 C ATOM 220 C ALA A 11 5.449 1.596 -0.523 1.00 0.00 C ATOM 221 O ALA A 11 5.965 1.196 0.519 1.00 0.00 O ATOM 222 CB ALA A 11 4.611 -0.276 -2.027 1.00 0.00 C ATOM 0 H ALA A 11 3.620 2.818 -1.632 1.00 0.00 H new ATOM 0 HA ALA A 11 3.663 0.463 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.218 -0.994 -1.475 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.708 -0.767 -2.390 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.181 0.106 -2.874 1.00 0.00 H new ATOM 228 N LYS A 12 5.876 2.637 -1.222 1.00 0.00 N ATOM 229 CA LYS A 12 7.027 3.409 -0.787 1.00 0.00 C ATOM 230 C LYS A 12 8.127 2.454 -0.318 1.00 0.00 C ATOM 231 O LYS A 12 8.265 2.091 0.851 1.00 0.00 O ATOM 232 CB LYS A 12 6.615 4.439 0.268 1.00 0.00 C ATOM 233 CG LYS A 12 7.280 5.791 0.002 1.00 0.00 C ATOM 234 CD LYS A 12 6.722 6.869 0.934 1.00 0.00 C ATOM 235 CE LYS A 12 7.710 8.027 1.086 1.00 0.00 C ATOM 236 NZ LYS A 12 7.908 8.712 -0.211 1.00 0.00 N ATOM 0 H LYS A 12 5.445 2.964 -2.087 1.00 0.00 H new ATOM 0 HA LYS A 12 7.436 3.985 -1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.531 4.556 0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.894 4.081 1.259 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.357 5.705 0.144 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.117 6.082 -1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.777 7.242 0.540 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.511 6.436 1.912 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.338 8.736 1.825 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.665 7.652 1.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.472 9.574 -0.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.408 8.077 -0.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.984 8.967 -0.614 1.00 0.00 H new