USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 130 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 162:sc= -0.163 (180deg=-0.853) USER MOD Single : A 7 LYS NZ :NH3+ -161:sc= -0.0189 (180deg=-0.426) USER MOD Single : A 8 SER OG : rot 92:sc= 0.0175 USER MOD Single : A 11 SER OG : rot 160:sc= -0.821 USER MOD Single : A 14 LYS NZ :NH3+ -162:sc=-0.00884 (180deg=-0.162) USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= -0.162 (180deg=-0.942) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.016 3.411 1.907 1.00 0.00 N ATOM 2 CA GLY A 1 -12.166 3.346 0.684 1.00 0.00 C ATOM 3 C GLY A 1 -11.393 2.032 0.669 1.00 0.00 C ATOM 4 O GLY A 1 -10.574 1.773 1.551 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.543 4.308 1.916 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.686 2.616 1.907 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.413 3.355 2.752 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.788 3.424 -0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.473 4.187 0.665 1.00 0.00 H new ATOM 10 N LEU A 2 -11.658 1.206 -0.337 1.00 0.00 N ATOM 11 CA LEU A 2 -10.980 -0.081 -0.457 1.00 0.00 C ATOM 12 C LEU A 2 -9.618 0.093 -1.111 1.00 0.00 C ATOM 13 O LEU A 2 -8.599 0.204 -0.427 1.00 0.00 O ATOM 14 CB LEU A 2 -11.832 -1.047 -1.289 1.00 0.00 C ATOM 15 CG LEU A 2 -11.187 -2.446 -1.314 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.264 -3.494 -1.605 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.106 -2.526 -2.406 1.00 0.00 C ATOM 0 H LEU A 2 -12.332 1.402 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.840 -0.492 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.836 -1.110 -0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.934 -0.668 -2.306 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.726 -2.634 -0.344 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.811 -4.485 -1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.027 -3.458 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.722 -3.286 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.663 -3.522 -2.407 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.556 -2.328 -3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.332 -1.785 -2.207 1.00 0.00 H new ATOM 29 N PHE A 3 -9.603 0.104 -2.436 1.00 0.00 N ATOM 30 CA PHE A 3 -8.357 0.253 -3.168 1.00 0.00 C ATOM 31 C PHE A 3 -7.683 1.570 -2.799 1.00 0.00 C ATOM 32 O PHE A 3 -6.468 1.713 -2.933 1.00 0.00 O ATOM 33 CB PHE A 3 -8.623 0.190 -4.676 1.00 0.00 C ATOM 34 CG PHE A 3 -8.314 -1.203 -5.182 1.00 0.00 C ATOM 35 CD1 PHE A 3 -6.990 -1.658 -5.218 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.352 -2.037 -5.614 1.00 0.00 C ATOM 37 CE1 PHE A 3 -6.705 -2.945 -5.689 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.066 -3.324 -6.086 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.743 -3.777 -6.123 1.00 0.00 C ATOM 0 H PHE A 3 -10.433 0.012 -3.021 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.688 -0.564 -2.898 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.663 0.442 -4.884 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.007 0.923 -5.196 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.189 -1.016 -4.882 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.374 -1.688 -5.583 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.684 -3.296 -5.717 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -9.867 -3.967 -6.421 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.523 -4.770 -6.487 1.00 0.00 H new ATOM 49 N ASP A 4 -8.475 2.521 -2.318 1.00 0.00 N ATOM 50 CA ASP A 4 -7.933 3.812 -1.918 1.00 0.00 C ATOM 51 C ASP A 4 -6.979 3.622 -0.747 1.00 0.00 C ATOM 52 O ASP A 4 -5.940 4.278 -0.664 1.00 0.00 O ATOM 53 CB ASP A 4 -9.065 4.760 -1.519 1.00 0.00 C ATOM 54 CG ASP A 4 -8.505 6.149 -1.233 1.00 0.00 C ATOM 55 OD1 ASP A 4 -7.902 6.319 -0.187 1.00 0.00 O ATOM 56 OD2 ASP A 4 -8.690 7.023 -2.064 1.00 0.00 O ATOM 0 H ASP A 4 -9.483 2.424 -2.197 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.393 4.248 -2.758 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.804 4.814 -2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.578 4.377 -0.637 1.00 0.00 H new ATOM 61 N LYS A 5 -7.334 2.704 0.145 1.00 0.00 N ATOM 62 CA LYS A 5 -6.498 2.411 1.302 1.00 0.00 C ATOM 63 C LYS A 5 -5.429 1.401 0.906 1.00 0.00 C ATOM 64 O LYS A 5 -4.423 1.231 1.596 1.00 0.00 O ATOM 65 CB LYS A 5 -7.360 1.849 2.443 1.00 0.00 C ATOM 66 CG LYS A 5 -6.841 2.358 3.795 1.00 0.00 C ATOM 67 CD LYS A 5 -7.399 3.758 4.075 1.00 0.00 C ATOM 68 CE LYS A 5 -7.105 4.143 5.526 1.00 0.00 C ATOM 69 NZ LYS A 5 -5.767 3.615 5.919 1.00 0.00 N ATOM 0 H LYS A 5 -8.190 2.153 0.090 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.019 3.327 1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.399 2.150 2.307 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.338 0.759 2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.138 1.673 4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.751 2.386 3.789 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.949 4.483 3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.474 3.776 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.127 5.227 5.637 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.875 3.739 6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.432 4.115 6.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.841 2.598 6.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.093 3.763 5.141 1.00 0.00 H new ATOM 83 N LEU A 6 -5.661 0.741 -0.223 1.00 0.00 N ATOM 84 CA LEU A 6 -4.725 -0.250 -0.738 1.00 0.00 C ATOM 85 C LEU A 6 -3.635 0.435 -1.550 1.00 0.00 C ATOM 86 O LEU A 6 -2.461 0.076 -1.466 1.00 0.00 O ATOM 87 CB LEU A 6 -5.475 -1.245 -1.630 1.00 0.00 C ATOM 88 CG LEU A 6 -4.726 -2.583 -1.685 1.00 0.00 C ATOM 89 CD1 LEU A 6 -5.279 -3.522 -0.611 1.00 0.00 C ATOM 90 CD2 LEU A 6 -4.925 -3.220 -3.064 1.00 0.00 C ATOM 0 H LEU A 6 -6.491 0.875 -0.800 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.268 -0.778 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.483 -1.401 -1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.577 -0.837 -2.635 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.664 -2.412 -1.509 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.747 -4.473 -0.650 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.144 -3.070 0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.341 -3.693 -0.789 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.394 -4.171 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.988 -3.390 -3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.535 -2.553 -3.833 1.00 0.00 H new ATOM 102 N LYS A 7 -4.039 1.427 -2.335 1.00 0.00 N ATOM 103 CA LYS A 7 -3.096 2.165 -3.163 1.00 0.00 C ATOM 104 C LYS A 7 -2.122 2.944 -2.282 1.00 0.00 C ATOM 105 O LYS A 7 -0.987 3.207 -2.678 1.00 0.00 O ATOM 106 CB LYS A 7 -3.855 3.131 -4.087 1.00 0.00 C ATOM 107 CG LYS A 7 -3.908 2.566 -5.512 1.00 0.00 C ATOM 108 CD LYS A 7 -4.784 1.311 -5.537 1.00 0.00 C ATOM 109 CE LYS A 7 -4.774 0.710 -6.944 1.00 0.00 C ATOM 110 NZ LYS A 7 -5.362 1.684 -7.906 1.00 0.00 N ATOM 0 H LYS A 7 -5.008 1.737 -2.415 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.533 1.458 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.866 3.286 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.364 4.104 -4.091 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.309 3.314 -6.196 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.902 2.326 -5.856 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.414 0.582 -4.816 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.804 1.560 -5.244 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.754 0.463 -7.238 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.343 -0.219 -6.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.652 1.185 -8.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.191 2.141 -7.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.654 2.407 -8.145 1.00 0.00 H new ATOM 124 N SER A 8 -2.576 3.309 -1.087 1.00 0.00 N ATOM 125 CA SER A 8 -1.737 4.057 -0.156 1.00 0.00 C ATOM 126 C SER A 8 -0.825 3.114 0.621 1.00 0.00 C ATOM 127 O SER A 8 0.189 3.534 1.180 1.00 0.00 O ATOM 128 CB SER A 8 -2.611 4.843 0.820 1.00 0.00 C ATOM 129 OG SER A 8 -3.229 5.923 0.132 1.00 0.00 O ATOM 0 H SER A 8 -3.513 3.101 -0.742 1.00 0.00 H new ATOM 0 HA SER A 8 -1.121 4.749 -0.729 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.370 4.191 1.253 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.006 5.220 1.645 1.00 0.00 H new ATOM 0 HG SER A 8 -4.101 5.636 -0.211 1.00 0.00 H new ATOM 135 N LEU A 9 -1.189 1.836 0.649 1.00 0.00 N ATOM 136 CA LEU A 9 -0.398 0.839 1.358 1.00 0.00 C ATOM 137 C LEU A 9 0.718 0.325 0.452 1.00 0.00 C ATOM 138 O LEU A 9 1.854 0.139 0.890 1.00 0.00 O ATOM 139 CB LEU A 9 -1.320 -0.308 1.822 1.00 0.00 C ATOM 140 CG LEU A 9 -0.763 -1.680 1.407 1.00 0.00 C ATOM 141 CD1 LEU A 9 0.594 -1.928 2.087 1.00 0.00 C ATOM 142 CD2 LEU A 9 -1.756 -2.768 1.832 1.00 0.00 C ATOM 0 H LEU A 9 -2.023 1.468 0.191 1.00 0.00 H new ATOM 0 HA LEU A 9 0.064 1.286 2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.431 -0.272 2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.314 -0.173 1.395 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.624 -1.703 0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.979 -2.902 1.786 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.298 -1.151 1.788 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.468 -1.906 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.371 -3.746 1.542 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.890 -2.736 2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.715 -2.597 1.343 1.00 0.00 H new ATOM 154 N VAL A 10 0.381 0.100 -0.810 1.00 0.00 N ATOM 155 CA VAL A 10 1.356 -0.390 -1.777 1.00 0.00 C ATOM 156 C VAL A 10 2.319 0.723 -2.171 1.00 0.00 C ATOM 157 O VAL A 10 3.439 0.464 -2.613 1.00 0.00 O ATOM 158 CB VAL A 10 0.638 -0.914 -3.022 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.019 0.258 -3.789 1.00 0.00 C ATOM 160 CG2 VAL A 10 1.639 -1.640 -3.921 1.00 0.00 C ATOM 0 H VAL A 10 -0.555 0.248 -1.188 1.00 0.00 H new ATOM 0 HA VAL A 10 1.923 -1.201 -1.319 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.149 -1.606 -2.721 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.492 -0.117 -4.676 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.696 0.774 -3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.804 0.952 -4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.127 -2.013 -4.808 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.427 -0.949 -4.220 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.078 -2.476 -3.376 1.00 0.00 H new ATOM 170 N SER A 11 1.873 1.961 -2.007 1.00 0.00 N ATOM 171 CA SER A 11 2.699 3.114 -2.349 1.00 0.00 C ATOM 172 C SER A 11 3.861 3.250 -1.370 1.00 0.00 C ATOM 173 O SER A 11 4.703 4.137 -1.513 1.00 0.00 O ATOM 174 CB SER A 11 1.854 4.387 -2.320 1.00 0.00 C ATOM 175 OG SER A 11 1.198 4.488 -1.063 1.00 0.00 O ATOM 0 H SER A 11 0.950 2.193 -1.642 1.00 0.00 H new ATOM 0 HA SER A 11 3.099 2.966 -3.352 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.486 5.260 -2.485 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.120 4.368 -3.126 1.00 0.00 H new ATOM 0 HG SER A 11 0.926 5.417 -0.910 1.00 0.00 H new ATOM 181 N ASP A 12 3.901 2.367 -0.377 1.00 0.00 N ATOM 182 CA ASP A 12 4.968 2.400 0.619 1.00 0.00 C ATOM 183 C ASP A 12 6.201 1.662 0.110 1.00 0.00 C ATOM 184 O ASP A 12 7.296 2.224 0.061 1.00 0.00 O ATOM 185 CB ASP A 12 4.486 1.755 1.920 1.00 0.00 C ATOM 186 CG ASP A 12 3.422 2.629 2.574 1.00 0.00 C ATOM 187 OD1 ASP A 12 2.531 3.071 1.868 1.00 0.00 O ATOM 188 OD2 ASP A 12 3.514 2.844 3.772 1.00 0.00 O ATOM 0 H ASP A 12 3.214 1.626 -0.240 1.00 0.00 H new ATOM 0 HA ASP A 12 5.234 3.441 0.805 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.079 0.765 1.715 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.326 1.620 2.601 1.00 0.00 H new ATOM 193 N ASP A 13 6.017 0.401 -0.266 1.00 0.00 N ATOM 194 CA ASP A 13 7.122 -0.408 -0.771 1.00 0.00 C ATOM 195 C ASP A 13 8.389 -0.164 0.046 1.00 0.00 C ATOM 196 O ASP A 13 9.476 -0.006 -0.510 1.00 0.00 O ATOM 197 CB ASP A 13 7.387 -0.075 -2.240 1.00 0.00 C ATOM 198 CG ASP A 13 7.579 1.429 -2.409 1.00 0.00 C ATOM 199 OD1 ASP A 13 8.664 1.904 -2.115 1.00 0.00 O ATOM 200 OD2 ASP A 13 6.640 2.083 -2.831 1.00 0.00 O ATOM 0 H ASP A 13 5.119 -0.081 -0.231 1.00 0.00 H new ATOM 0 HA ASP A 13 6.845 -1.458 -0.681 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.275 -0.604 -2.587 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.553 -0.415 -2.854 1.00 0.00 H new ATOM 205 N LYS A 14 8.239 -0.135 1.366 1.00 0.00 N ATOM 206 CA LYS A 14 9.377 0.090 2.253 1.00 0.00 C ATOM 207 C LYS A 14 9.149 -0.602 3.595 1.00 0.00 C ATOM 208 O LYS A 14 8.422 -0.097 4.450 1.00 0.00 O ATOM 209 CB LYS A 14 9.582 1.597 2.471 1.00 0.00 C ATOM 210 CG LYS A 14 10.698 2.108 1.554 1.00 0.00 C ATOM 211 CD LYS A 14 10.822 3.629 1.693 1.00 0.00 C ATOM 212 CE LYS A 14 12.201 4.078 1.205 1.00 0.00 C ATOM 213 NZ LYS A 14 13.222 3.763 2.246 1.00 0.00 N ATOM 0 H LYS A 14 7.347 -0.263 1.844 1.00 0.00 H new ATOM 0 HA LYS A 14 10.270 -0.329 1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.655 2.133 2.265 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.837 1.791 3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.643 1.631 1.814 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.481 1.844 0.519 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.042 4.122 1.113 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.680 3.922 2.733 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.450 3.574 0.271 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.195 5.148 0.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.081 4.321 2.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.844 3.998 3.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.454 2.750 2.210 1.00 0.00 H new ATOM 227 N LYS A 15 9.775 -1.762 3.770 1.00 0.00 N ATOM 228 CA LYS A 15 9.634 -2.515 5.011 1.00 0.00 C ATOM 229 C LYS A 15 10.195 -1.723 6.187 1.00 0.00 C ATOM 230 O LYS A 15 9.415 -1.334 7.040 1.00 0.00 O ATOM 231 CB LYS A 15 10.369 -3.852 4.896 1.00 0.00 C ATOM 232 CG LYS A 15 10.066 -4.488 3.538 1.00 0.00 C ATOM 233 CD LYS A 15 10.523 -5.947 3.543 1.00 0.00 C ATOM 234 CE LYS A 15 10.193 -6.592 2.195 1.00 0.00 C ATOM 235 NZ LYS A 15 10.700 -5.726 1.093 1.00 0.00 N ATOM 236 OXT LYS A 15 11.397 -1.517 6.217 1.00 0.00 O ATOM 0 H LYS A 15 10.380 -2.198 3.074 1.00 0.00 H new ATOM 0 HA LYS A 15 8.573 -2.697 5.185 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.443 -3.699 5.006 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.058 -4.520 5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.998 -4.431 3.329 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.576 -3.939 2.746 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.595 -6.002 3.731 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.029 -6.491 4.348 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.646 -7.581 2.132 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.116 -6.728 2.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.918 -6.313 0.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.974 -5.025 0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.562 -5.235 1.406 1.00 0.00 H new TER 250 LYS A 15