USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=7 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+ -113:sc= 0.156 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= -0.215 (180deg=-0.994) USER MOD Single : A 7 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.69) USER MOD Single : A 8 SER OG : rot 107:sc= 0.936 USER MOD Single : A 11 SER OG : rot -65:sc= 0.0593 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0132 (180deg=-0.229) USER MOD Single : A 15 LYS NZ :NH3+ 161:sc= -0.155 (180deg=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.461 3.677 0.922 1.00 0.00 N ATOM 2 CA GLY A 1 -13.220 3.516 0.112 1.00 0.00 C ATOM 3 C GLY A 1 -12.774 2.059 0.144 1.00 0.00 C ATOM 4 O GLY A 1 -13.365 1.234 0.841 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.255 3.919 0.296 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.670 2.787 1.418 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.325 4.437 1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.402 3.829 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.431 4.157 0.505 1.00 0.00 H new ATOM 10 N LEU A 2 -11.727 1.749 -0.615 1.00 0.00 N ATOM 11 CA LEU A 2 -11.209 0.387 -0.667 1.00 0.00 C ATOM 12 C LEU A 2 -9.777 0.385 -1.188 1.00 0.00 C ATOM 13 O LEU A 2 -8.825 0.439 -0.409 1.00 0.00 O ATOM 14 CB LEU A 2 -12.103 -0.478 -1.569 1.00 0.00 C ATOM 15 CG LEU A 2 -11.913 -1.969 -1.253 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.750 -2.797 -2.229 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.439 -2.365 -1.403 1.00 0.00 C ATOM 0 H LEU A 2 -11.224 2.418 -1.198 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.212 -0.030 0.340 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.148 -0.201 -1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.863 -0.290 -2.615 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.229 -2.155 -0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.620 -3.857 -2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.802 -2.531 -2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.425 -2.594 -3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.322 -3.425 -1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.114 -2.175 -2.426 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.832 -1.777 -0.714 1.00 0.00 H new ATOM 29 N PHE A 3 -9.627 0.314 -2.503 1.00 0.00 N ATOM 30 CA PHE A 3 -8.305 0.298 -3.099 1.00 0.00 C ATOM 31 C PHE A 3 -7.534 1.545 -2.691 1.00 0.00 C ATOM 32 O PHE A 3 -6.311 1.517 -2.575 1.00 0.00 O ATOM 33 CB PHE A 3 -8.416 0.215 -4.624 1.00 0.00 C ATOM 34 CG PHE A 3 -8.429 -1.238 -5.040 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.222 -1.918 -5.234 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.646 -1.901 -5.229 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.231 -3.264 -5.620 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.657 -3.248 -5.615 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.449 -3.929 -5.811 1.00 0.00 C ATOM 0 H PHE A 3 -10.398 0.267 -3.169 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.766 -0.579 -2.741 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.326 0.711 -4.962 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.578 0.732 -5.091 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.283 -1.405 -5.086 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.577 -1.375 -5.077 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.299 -3.789 -5.770 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.596 -3.761 -5.761 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.457 -4.967 -6.109 1.00 0.00 H new ATOM 49 N ASP A 4 -8.257 2.634 -2.456 1.00 0.00 N ATOM 50 CA ASP A 4 -7.617 3.873 -2.043 1.00 0.00 C ATOM 51 C ASP A 4 -6.806 3.632 -0.778 1.00 0.00 C ATOM 52 O ASP A 4 -5.734 4.208 -0.593 1.00 0.00 O ATOM 53 CB ASP A 4 -8.669 4.954 -1.785 1.00 0.00 C ATOM 54 CG ASP A 4 -9.312 5.380 -3.100 1.00 0.00 C ATOM 55 OD1 ASP A 4 -10.075 4.599 -3.644 1.00 0.00 O ATOM 56 OD2 ASP A 4 -9.033 6.482 -3.544 1.00 0.00 O ATOM 0 H ASP A 4 -9.272 2.683 -2.543 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.955 4.211 -2.840 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.431 4.576 -1.104 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.207 5.814 -1.301 1.00 0.00 H new ATOM 61 N LYS A 5 -7.320 2.757 0.082 1.00 0.00 N ATOM 62 CA LYS A 5 -6.630 2.424 1.321 1.00 0.00 C ATOM 63 C LYS A 5 -5.645 1.291 1.068 1.00 0.00 C ATOM 64 O LYS A 5 -4.756 1.026 1.876 1.00 0.00 O ATOM 65 CB LYS A 5 -7.643 2.001 2.388 1.00 0.00 C ATOM 66 CG LYS A 5 -6.959 1.949 3.755 1.00 0.00 C ATOM 67 CD LYS A 5 -8.007 1.700 4.841 1.00 0.00 C ATOM 68 CE LYS A 5 -7.325 1.654 6.210 1.00 0.00 C ATOM 69 NZ LYS A 5 -6.142 0.750 6.145 1.00 0.00 N ATOM 0 H LYS A 5 -8.205 2.270 -0.056 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.089 3.301 1.675 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.475 2.705 2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.059 1.024 2.141 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.210 1.157 3.769 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.436 2.886 3.948 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.758 2.490 4.824 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.527 0.761 4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.015 2.656 6.508 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.026 1.300 6.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.893 0.434 7.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.369 -0.077 5.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.337 1.261 5.729 1.00 0.00 H new ATOM 83 N LEU A 6 -5.815 0.635 -0.074 1.00 0.00 N ATOM 84 CA LEU A 6 -4.945 -0.467 -0.461 1.00 0.00 C ATOM 85 C LEU A 6 -3.775 0.064 -1.277 1.00 0.00 C ATOM 86 O LEU A 6 -2.633 -0.357 -1.097 1.00 0.00 O ATOM 87 CB LEU A 6 -5.745 -1.475 -1.297 1.00 0.00 C ATOM 88 CG LEU A 6 -5.111 -2.872 -1.224 1.00 0.00 C ATOM 89 CD1 LEU A 6 -6.202 -3.929 -1.415 1.00 0.00 C ATOM 90 CD2 LEU A 6 -4.069 -3.021 -2.338 1.00 0.00 C ATOM 0 H LEU A 6 -6.549 0.848 -0.749 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.561 -0.959 0.433 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.773 -1.518 -0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.785 -1.143 -2.334 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.631 -3.004 -0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.758 -4.923 -1.364 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.951 -3.825 -0.630 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.675 -3.792 -2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.620 -4.013 -2.286 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.551 -2.892 -3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.294 -2.264 -2.215 1.00 0.00 H new ATOM 102 N LYS A 7 -4.072 1.002 -2.170 1.00 0.00 N ATOM 103 CA LYS A 7 -3.040 1.594 -3.005 1.00 0.00 C ATOM 104 C LYS A 7 -2.140 2.489 -2.156 1.00 0.00 C ATOM 105 O LYS A 7 -1.034 2.843 -2.564 1.00 0.00 O ATOM 106 CB LYS A 7 -3.681 2.415 -4.139 1.00 0.00 C ATOM 107 CG LYS A 7 -3.481 1.703 -5.484 1.00 0.00 C ATOM 108 CD LYS A 7 -4.326 0.427 -5.525 1.00 0.00 C ATOM 109 CE LYS A 7 -3.791 -0.510 -6.610 1.00 0.00 C ATOM 110 NZ LYS A 7 -3.433 0.285 -7.819 1.00 0.00 N ATOM 0 H LYS A 7 -5.012 1.365 -2.332 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.440 0.798 -3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.745 2.549 -3.945 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.236 3.409 -4.175 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.765 2.365 -6.302 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.428 1.458 -5.623 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.299 -0.070 -4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.368 0.675 -5.727 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.917 -1.048 -6.243 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.542 -1.258 -6.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.414 -0.338 -8.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.140 1.034 -7.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.495 0.715 -7.687 1.00 0.00 H new ATOM 124 N SER A 8 -2.626 2.854 -0.971 1.00 0.00 N ATOM 125 CA SER A 8 -1.858 3.705 -0.072 1.00 0.00 C ATOM 126 C SER A 8 -0.791 2.890 0.654 1.00 0.00 C ATOM 127 O SER A 8 0.183 3.441 1.166 1.00 0.00 O ATOM 128 CB SER A 8 -2.789 4.356 0.951 1.00 0.00 C ATOM 129 OG SER A 8 -3.744 5.160 0.272 1.00 0.00 O ATOM 0 H SER A 8 -3.541 2.575 -0.616 1.00 0.00 H new ATOM 0 HA SER A 8 -1.369 4.480 -0.663 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.294 3.590 1.539 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.213 4.965 1.648 1.00 0.00 H new ATOM 0 HG SER A 8 -4.618 4.718 0.294 1.00 0.00 H new ATOM 135 N LEU A 9 -0.984 1.574 0.693 1.00 0.00 N ATOM 136 CA LEU A 9 -0.033 0.691 1.357 1.00 0.00 C ATOM 137 C LEU A 9 1.112 0.348 0.406 1.00 0.00 C ATOM 138 O LEU A 9 2.277 0.322 0.804 1.00 0.00 O ATOM 139 CB LEU A 9 -0.769 -0.579 1.833 1.00 0.00 C ATOM 140 CG LEU A 9 -0.044 -1.854 1.375 1.00 0.00 C ATOM 141 CD1 LEU A 9 1.358 -1.923 2.003 1.00 0.00 C ATOM 142 CD2 LEU A 9 -0.861 -3.075 1.812 1.00 0.00 C ATOM 0 H LEU A 9 -1.785 1.100 0.276 1.00 0.00 H new ATOM 0 HA LEU A 9 0.396 1.190 2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.843 -0.572 2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.787 -0.578 1.444 1.00 0.00 H new ATOM 0 HG LEU A 9 0.058 -1.841 0.290 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.861 -2.831 1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.938 -1.053 1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.270 -1.934 3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.355 -3.985 1.491 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.959 -3.077 2.898 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.851 -3.032 1.358 1.00 0.00 H new ATOM 154 N VAL A 10 0.767 0.088 -0.848 1.00 0.00 N ATOM 155 CA VAL A 10 1.768 -0.253 -1.853 1.00 0.00 C ATOM 156 C VAL A 10 2.495 1.000 -2.330 1.00 0.00 C ATOM 157 O VAL A 10 3.626 0.930 -2.809 1.00 0.00 O ATOM 158 CB VAL A 10 1.098 -0.947 -3.041 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.292 0.076 -3.848 1.00 0.00 C ATOM 160 CG2 VAL A 10 2.170 -1.570 -3.938 1.00 0.00 C ATOM 0 H VAL A 10 -0.193 0.106 -1.193 1.00 0.00 H new ATOM 0 HA VAL A 10 2.495 -0.929 -1.403 1.00 0.00 H new ATOM 0 HB VAL A 10 0.430 -1.726 -2.674 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.184 -0.421 -4.693 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.473 0.521 -3.211 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.958 0.857 -4.214 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.694 -2.065 -4.784 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.838 -0.790 -4.303 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.743 -2.300 -3.367 1.00 0.00 H new ATOM 170 N SER A 11 1.832 2.143 -2.194 1.00 0.00 N ATOM 171 CA SER A 11 2.414 3.416 -2.612 1.00 0.00 C ATOM 172 C SER A 11 2.801 4.251 -1.396 1.00 0.00 C ATOM 173 O SER A 11 2.360 5.391 -1.248 1.00 0.00 O ATOM 174 CB SER A 11 1.412 4.191 -3.466 1.00 0.00 C ATOM 175 OG SER A 11 2.081 5.260 -4.121 1.00 0.00 O ATOM 0 H SER A 11 0.894 2.216 -1.799 1.00 0.00 H new ATOM 0 HA SER A 11 3.309 3.211 -3.199 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.954 3.529 -4.201 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.607 4.579 -2.841 1.00 0.00 H new ATOM 0 HG SER A 11 2.399 5.904 -3.455 1.00 0.00 H new ATOM 181 N ASP A 12 3.628 3.677 -0.529 1.00 0.00 N ATOM 182 CA ASP A 12 4.069 4.378 0.672 1.00 0.00 C ATOM 183 C ASP A 12 5.355 3.760 1.210 1.00 0.00 C ATOM 184 O ASP A 12 6.151 4.431 1.866 1.00 0.00 O ATOM 185 CB ASP A 12 2.980 4.313 1.743 1.00 0.00 C ATOM 186 CG ASP A 12 3.484 4.936 3.041 1.00 0.00 C ATOM 187 OD1 ASP A 12 4.053 6.013 2.975 1.00 0.00 O ATOM 188 OD2 ASP A 12 3.294 4.326 4.080 1.00 0.00 O ATOM 0 H ASP A 12 4.005 2.735 -0.634 1.00 0.00 H new ATOM 0 HA ASP A 12 4.261 5.419 0.414 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.089 4.839 1.400 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.691 3.276 1.916 1.00 0.00 H new ATOM 193 N ASP A 13 5.552 2.475 0.928 1.00 0.00 N ATOM 194 CA ASP A 13 6.746 1.776 1.388 1.00 0.00 C ATOM 195 C ASP A 13 7.992 2.610 1.113 1.00 0.00 C ATOM 196 O ASP A 13 9.023 2.435 1.762 1.00 0.00 O ATOM 197 CB ASP A 13 6.865 0.425 0.680 1.00 0.00 C ATOM 198 CG ASP A 13 5.737 -0.498 1.125 1.00 0.00 C ATOM 199 OD1 ASP A 13 5.524 -0.608 2.321 1.00 0.00 O ATOM 200 OD2 ASP A 13 5.100 -1.081 0.264 1.00 0.00 O ATOM 0 H ASP A 13 4.905 1.901 0.387 1.00 0.00 H new ATOM 0 HA ASP A 13 6.661 1.615 2.463 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.825 0.566 -0.400 1.00 0.00 H new ATOM 0 HB3 ASP A 13 7.829 -0.030 0.907 1.00 0.00 H new ATOM 205 N LYS A 14 7.889 3.519 0.149 1.00 0.00 N ATOM 206 CA LYS A 14 9.014 4.377 -0.204 1.00 0.00 C ATOM 207 C LYS A 14 10.297 3.557 -0.318 1.00 0.00 C ATOM 208 O LYS A 14 11.398 4.079 -0.141 1.00 0.00 O ATOM 209 CB LYS A 14 9.189 5.468 0.857 1.00 0.00 C ATOM 210 CG LYS A 14 9.927 6.666 0.253 1.00 0.00 C ATOM 211 CD LYS A 14 10.050 7.772 1.304 1.00 0.00 C ATOM 212 CE LYS A 14 10.442 9.084 0.623 1.00 0.00 C ATOM 213 NZ LYS A 14 9.259 9.648 -0.089 1.00 0.00 N ATOM 0 H LYS A 14 7.044 3.680 -0.399 1.00 0.00 H new ATOM 0 HA LYS A 14 8.809 4.841 -1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.215 5.781 1.234 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.748 5.076 1.706 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.917 6.363 -0.089 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.388 7.037 -0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.104 7.893 1.832 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.798 7.499 2.048 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.807 9.795 1.364 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.256 8.911 -0.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.414 10.660 -0.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.126 9.149 -0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.410 9.529 0.500 1.00 0.00 H new ATOM 227 N LYS A 15 10.146 2.271 -0.615 1.00 0.00 N ATOM 228 CA LYS A 15 11.299 1.387 -0.750 1.00 0.00 C ATOM 229 C LYS A 15 10.913 0.111 -1.492 1.00 0.00 C ATOM 230 O LYS A 15 10.472 -0.820 -0.838 1.00 0.00 O ATOM 231 CB LYS A 15 11.849 1.032 0.634 1.00 0.00 C ATOM 232 CG LYS A 15 13.069 0.114 0.482 1.00 0.00 C ATOM 233 CD LYS A 15 13.952 0.216 1.730 1.00 0.00 C ATOM 234 CE LYS A 15 13.183 -0.298 2.948 1.00 0.00 C ATOM 235 NZ LYS A 15 12.682 -1.675 2.676 1.00 0.00 N ATOM 236 OXT LYS A 15 11.064 0.084 -2.702 1.00 0.00 O ATOM 0 H LYS A 15 9.244 1.820 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 15 12.067 1.906 -1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 15 12.128 1.939 1.169 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.080 0.537 1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.745 -0.917 0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 15 13.640 0.395 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 15 14.863 -0.366 1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 15 14.255 1.251 1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.830 -0.302 3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.348 0.366 3.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.451 -2.144 3.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.829 -1.623 2.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.416 -2.220 2.180 1.00 0.00 H new TER 250 LYS A 15