USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 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+ 153:sc= 0.583 (180deg=0.173) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.196 USER MOD Single : A 4 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.297) USER MOD Single : A 5 LYS NZ :NH3+ 155:sc= -0.0183 (180deg=-0.276) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 145:sc= 0 (180deg=-0.335) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 8.427 -0.628 1.494 1.00 0.00 N ATOM 2 CA THR A 1 7.675 0.409 2.177 1.00 0.00 C ATOM 3 C THR A 1 6.234 -0.045 2.416 1.00 0.00 C ATOM 4 O THR A 1 5.994 -1.200 2.766 1.00 0.00 O ATOM 5 CB THR A 1 7.777 1.693 1.350 1.00 0.00 C ATOM 6 OG1 THR A 1 9.103 1.664 0.829 1.00 0.00 O ATOM 7 CG2 THR A 1 7.746 2.953 2.216 1.00 0.00 C ATOM 0 H1 THR A 1 9.197 -0.194 0.946 1.00 0.00 H new ATOM 0 H2 THR A 1 8.828 -1.285 2.194 1.00 0.00 H new ATOM 0 H3 THR A 1 7.796 -1.149 0.852 1.00 0.00 H new ATOM 0 HA THR A 1 8.088 0.608 3.166 1.00 0.00 H new ATOM 0 HB THR A 1 6.958 1.727 0.631 1.00 0.00 H new ATOM 0 HG1 THR A 1 9.255 2.460 0.278 1.00 0.00 H new ATOM 0 HG21 THR A 1 7.821 3.834 1.579 1.00 0.00 H new ATOM 0 HG22 THR A 1 6.810 2.988 2.774 1.00 0.00 H new ATOM 0 HG23 THR A 1 8.584 2.936 2.913 1.00 0.00 H new ATOM 15 N TRP A 2 5.312 0.885 2.214 1.00 0.00 N ATOM 16 CA TRP A 2 3.901 0.594 2.403 1.00 0.00 C ATOM 17 C TRP A 2 3.522 -0.543 1.451 1.00 0.00 C ATOM 18 O TRP A 2 4.353 -1.010 0.675 1.00 0.00 O ATOM 19 CB TRP A 2 3.050 1.850 2.204 1.00 0.00 C ATOM 20 CG TRP A 2 3.438 3.015 3.116 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.535 3.137 3.877 1.00 0.00 C ATOM 22 CD2 TRP A 2 2.683 4.225 3.333 1.00 0.00 C ATOM 23 NE1 TRP A 2 4.540 4.333 4.566 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.378 5.015 4.224 1.00 0.00 C ATOM 25 CE3 TRP A 2 1.451 4.638 2.793 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.924 6.268 4.655 1.00 0.00 C ATOM 27 CZ3 TRP A 2 1.011 5.892 3.234 1.00 0.00 C ATOM 28 CH2 TRP A 2 1.699 6.700 4.131 1.00 0.00 C ATOM 0 H TRP A 2 5.515 1.841 1.921 1.00 0.00 H new ATOM 0 HA TRP A 2 3.707 0.271 3.426 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.132 2.172 1.166 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.004 1.599 2.378 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.316 2.394 3.943 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.263 4.657 5.208 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.890 4.036 2.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 3.488 6.868 5.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.070 6.257 2.850 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.291 7.657 4.423 1.00 0.00 H new ATOM 39 N LEU A 3 2.265 -0.953 1.542 1.00 0.00 N ATOM 40 CA LEU A 3 1.765 -2.026 0.698 1.00 0.00 C ATOM 41 C LEU A 3 0.297 -1.760 0.360 1.00 0.00 C ATOM 42 O LEU A 3 -0.595 -2.123 1.125 1.00 0.00 O ATOM 43 CB LEU A 3 2.009 -3.384 1.358 1.00 0.00 C ATOM 44 CG LEU A 3 1.903 -3.417 2.884 1.00 0.00 C ATOM 45 CD1 LEU A 3 3.053 -2.642 3.531 1.00 0.00 C ATOM 46 CD2 LEU A 3 0.537 -2.911 3.350 1.00 0.00 C ATOM 0 H LEU A 3 1.578 -0.562 2.187 1.00 0.00 H new ATOM 0 HA LEU A 3 2.309 -2.055 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.295 -4.098 0.949 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.003 -3.730 1.075 1.00 0.00 H new ATOM 0 HG LEU A 3 1.990 -4.454 3.210 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.953 -2.681 4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.003 -3.088 3.237 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.023 -1.603 3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.488 -2.945 4.438 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.395 -1.884 3.012 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.247 -3.542 2.932 1.00 0.00 H new ATOM 58 N LYS A 4 0.092 -1.132 -0.788 1.00 0.00 N ATOM 59 CA LYS A 4 -1.253 -0.815 -1.237 1.00 0.00 C ATOM 60 C LYS A 4 -2.122 -2.072 -1.162 1.00 0.00 C ATOM 61 O LYS A 4 -1.814 -3.081 -1.795 1.00 0.00 O ATOM 62 CB LYS A 4 -1.217 -0.174 -2.626 1.00 0.00 C ATOM 63 CG LYS A 4 -0.573 -1.115 -3.647 1.00 0.00 C ATOM 64 CD LYS A 4 0.539 -0.405 -4.421 1.00 0.00 C ATOM 65 CE LYS A 4 1.548 -1.411 -4.978 1.00 0.00 C ATOM 66 NZ LYS A 4 2.735 -0.711 -5.518 1.00 0.00 N ATOM 0 H LYS A 4 0.834 -0.834 -1.421 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.708 -0.074 -0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.230 0.074 -2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.658 0.761 -2.585 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.166 -1.988 -3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.331 -1.477 -4.342 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.107 0.172 -5.238 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.049 0.302 -3.766 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.853 -2.102 -4.192 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.081 -2.006 -5.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.562 -1.339 -5.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.562 -0.448 -6.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.916 0.147 -4.959 1.00 0.00 H new ATOM 80 N LYS A 5 -3.188 -1.970 -0.383 1.00 0.00 N ATOM 81 CA LYS A 5 -4.104 -3.087 -0.217 1.00 0.00 C ATOM 82 C LYS A 5 -5.529 -2.620 -0.514 1.00 0.00 C ATOM 83 O LYS A 5 -6.090 -2.951 -1.558 1.00 0.00 O ATOM 84 CB LYS A 5 -3.937 -3.713 1.169 1.00 0.00 C ATOM 85 CG LYS A 5 -4.380 -5.178 1.165 1.00 0.00 C ATOM 86 CD LYS A 5 -3.309 -6.073 0.540 1.00 0.00 C ATOM 87 CE LYS A 5 -2.683 -6.994 1.589 1.00 0.00 C ATOM 88 NZ LYS A 5 -3.682 -7.965 2.087 1.00 0.00 N ATOM 0 H LYS A 5 -3.439 -1.131 0.141 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.874 -3.879 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.894 -3.645 1.480 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.524 -3.154 1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.581 -5.504 2.186 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.312 -5.278 0.609 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.750 -6.671 -0.257 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.535 -5.456 0.084 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.835 -7.525 1.156 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.298 -6.401 2.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.195 -8.812 2.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.233 -7.533 2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.321 -8.234 1.312 1.00 0.00 H new ATOM 102 N ARG A 6 -6.076 -1.858 0.421 1.00 0.00 N ATOM 103 CA ARG A 6 -7.427 -1.343 0.273 1.00 0.00 C ATOM 104 C ARG A 6 -7.608 -0.078 1.115 1.00 0.00 C ATOM 105 O ARG A 6 -8.552 0.019 1.898 1.00 0.00 O ATOM 106 CB ARG A 6 -8.464 -2.384 0.697 1.00 0.00 C ATOM 107 CG ARG A 6 -9.857 -2.011 0.186 1.00 0.00 C ATOM 108 CD ARG A 6 -10.742 -3.252 0.053 1.00 0.00 C ATOM 109 NE ARG A 6 -11.047 -3.506 -1.372 1.00 0.00 N ATOM 110 CZ ARG A 6 -11.973 -2.837 -2.074 1.00 0.00 C ATOM 111 NH1 ARG A 6 -12.691 -1.871 -1.485 1.00 0.00 N ATOM 112 NH2 ARG A 6 -12.181 -3.135 -3.363 1.00 0.00 N ATOM 0 H ARG A 6 -5.608 -1.584 1.285 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.578 -1.107 -0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.181 -3.363 0.310 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.481 -2.464 1.784 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.321 -1.300 0.870 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.773 -1.514 -0.781 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.238 -4.116 0.485 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.667 -3.111 0.612 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.520 -4.236 -1.851 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.533 -1.645 -0.503 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.396 -1.362 -2.019 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.635 -3.871 -3.811 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.885 -2.626 -3.897 1.00 0.00 H new ATOM 126 N ARG A 7 -6.691 0.858 0.924 1.00 0.00 N ATOM 127 CA ARG A 7 -6.738 2.112 1.657 1.00 0.00 C ATOM 128 C ARG A 7 -5.344 2.739 1.728 1.00 0.00 C ATOM 129 O ARG A 7 -5.212 3.947 1.914 1.00 0.00 O ATOM 130 CB ARG A 7 -7.267 1.900 3.078 1.00 0.00 C ATOM 131 CG ARG A 7 -8.739 2.302 3.180 1.00 0.00 C ATOM 132 CD ARG A 7 -8.940 3.379 4.248 1.00 0.00 C ATOM 133 NE ARG A 7 -8.074 4.545 3.961 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.991 5.630 4.742 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.721 5.705 5.863 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.178 6.639 4.403 1.00 0.00 N ATOM 0 H ARG A 7 -5.911 0.774 0.272 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.414 2.781 1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.152 0.854 3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.676 2.487 3.781 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -9.086 2.672 2.215 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.343 1.427 3.422 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.985 3.689 4.272 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.705 2.975 5.233 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.505 4.521 3.115 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.339 4.936 6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.658 6.531 6.458 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.622 6.581 3.550 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.115 7.465 4.998 1.00 0.00 H new ATOM 150 N TRP A 8 -4.340 1.889 1.574 1.00 0.00 N ATOM 151 CA TRP A 8 -2.961 2.344 1.618 1.00 0.00 C ATOM 152 C TRP A 8 -2.583 2.840 0.221 1.00 0.00 C ATOM 153 O TRP A 8 -3.363 2.709 -0.720 1.00 0.00 O ATOM 154 CB TRP A 8 -2.034 1.239 2.130 1.00 0.00 C ATOM 155 CG TRP A 8 -2.226 0.904 3.611 1.00 0.00 C ATOM 156 CD1 TRP A 8 -1.822 1.609 4.676 1.00 0.00 C ATOM 157 CD2 TRP A 8 -2.892 -0.258 4.149 1.00 0.00 C ATOM 158 NE1 TRP A 8 -2.176 0.989 5.857 1.00 0.00 N ATOM 159 CE2 TRP A 8 -2.848 -0.182 5.526 1.00 0.00 C ATOM 160 CE3 TRP A 8 -3.510 -1.338 3.494 1.00 0.00 C ATOM 161 CZ2 TRP A 8 -3.404 -1.155 6.366 1.00 0.00 C ATOM 162 CZ3 TRP A 8 -4.061 -2.301 4.347 1.00 0.00 C ATOM 163 CH2 TRP A 8 -4.025 -2.239 5.735 1.00 0.00 C ATOM 0 H TRP A 8 -4.454 0.887 1.419 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.849 3.168 2.323 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.199 0.338 1.540 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.000 1.542 1.967 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -1.286 2.545 4.618 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.981 1.328 6.799 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -3.556 -1.418 2.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -3.356 -1.073 7.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -4.548 -3.152 3.895 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.475 -3.024 6.324 1.00 0.00 H new ATOM 174 N LYS A 9 -1.385 3.401 0.131 1.00 0.00 N ATOM 175 CA LYS A 9 -0.894 3.918 -1.135 1.00 0.00 C ATOM 176 C LYS A 9 0.633 4.006 -1.088 1.00 0.00 C ATOM 177 O LYS A 9 1.242 3.732 -0.055 1.00 0.00 O ATOM 178 CB LYS A 9 -1.577 5.246 -1.472 1.00 0.00 C ATOM 179 CG LYS A 9 -1.901 5.331 -2.965 1.00 0.00 C ATOM 180 CD LYS A 9 -3.385 5.062 -3.220 1.00 0.00 C ATOM 181 CE LYS A 9 -3.837 5.684 -4.543 1.00 0.00 C ATOM 182 NZ LYS A 9 -4.336 4.638 -5.463 1.00 0.00 N ATOM 0 H LYS A 9 -0.741 3.508 0.914 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.149 3.239 -1.949 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.494 5.346 -0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.928 6.075 -1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.637 6.319 -3.342 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.297 4.608 -3.514 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.565 3.987 -3.239 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.978 5.470 -2.401 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.621 6.418 -4.358 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.005 6.216 -5.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.639 5.077 -6.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.577 3.953 -5.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.143 4.148 -5.027 1.00 0.00 H new ATOM 196 N LYS A 10 1.206 4.389 -2.218 1.00 0.00 N ATOM 197 CA LYS A 10 2.651 4.517 -2.319 1.00 0.00 C ATOM 198 C LYS A 10 3.314 3.427 -1.475 1.00 0.00 C ATOM 199 O LYS A 10 3.694 3.668 -0.330 1.00 0.00 O ATOM 200 CB LYS A 10 3.090 5.934 -1.949 1.00 0.00 C ATOM 201 CG LYS A 10 4.611 6.016 -1.803 1.00 0.00 C ATOM 202 CD LYS A 10 5.303 5.815 -3.152 1.00 0.00 C ATOM 203 CE LYS A 10 5.292 7.108 -3.972 1.00 0.00 C ATOM 204 NZ LYS A 10 4.246 7.049 -5.018 1.00 0.00 N ATOM 0 H LYS A 10 0.697 4.615 -3.072 1.00 0.00 H new ATOM 0 HA LYS A 10 2.977 4.366 -3.348 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.756 6.634 -2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.615 6.234 -1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.888 6.985 -1.389 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.954 5.258 -1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.331 5.490 -2.993 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.801 5.023 -3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.112 7.960 -3.316 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.268 7.262 -4.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.835 7.995 -5.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.667 6.724 -5.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.500 6.386 -4.726 1.00 0.00 H new ATOM 218 N ALA A 11 3.433 2.250 -2.073 1.00 0.00 N ATOM 219 CA ALA A 11 4.045 1.123 -1.391 1.00 0.00 C ATOM 220 C ALA A 11 5.411 0.833 -2.017 1.00 0.00 C ATOM 221 O ALA A 11 6.425 0.815 -1.320 1.00 0.00 O ATOM 222 CB ALA A 11 3.106 -0.084 -1.457 1.00 0.00 C ATOM 0 H ALA A 11 3.116 2.053 -3.022 1.00 0.00 H new ATOM 0 HA ALA A 11 4.207 1.354 -0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.565 -0.930 -0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.161 0.163 -0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.923 -0.346 -2.499 1.00 0.00 H new ATOM 228 N LYS A 12 5.393 0.615 -3.323 1.00 0.00 N ATOM 229 CA LYS A 12 6.619 0.327 -4.049 1.00 0.00 C ATOM 230 C LYS A 12 7.505 -0.589 -3.204 1.00 0.00 C ATOM 231 O LYS A 12 8.529 -0.214 -2.632 1.00 0.00 O ATOM 232 CB LYS A 12 7.307 1.626 -4.475 1.00 0.00 C ATOM 233 CG LYS A 12 8.010 1.458 -5.822 1.00 0.00 C ATOM 234 CD LYS A 12 7.039 1.691 -6.982 1.00 0.00 C ATOM 235 CE LYS A 12 7.663 2.594 -8.048 1.00 0.00 C ATOM 236 NZ LYS A 12 8.588 1.821 -8.905 1.00 0.00 N ATOM 0 H LYS A 12 4.550 0.632 -3.897 1.00 0.00 H new ATOM 0 HA LYS A 12 6.397 -0.208 -4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.570 2.426 -4.543 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.032 1.923 -3.717 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.841 2.160 -5.892 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.433 0.456 -5.893 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.763 0.735 -7.427 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.122 2.145 -6.607 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.879 3.040 -8.659 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.200 3.413 -7.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.003 2.449 -9.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.346 1.416 -8.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.066 1.054 -9.376 1.00 0.00 H new