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+ -110:sc= 0.0582 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 161:sc= -0.0125 (180deg=-0.213) USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.622) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -44:sc= 0.467 USER MOD Single : A 14 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.147) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.339 4.329 0.635 1.00 0.00 N ATOM 2 CA GLY A 1 -13.012 4.089 0.000 1.00 0.00 C ATOM 3 C GLY A 1 -12.635 2.618 0.147 1.00 0.00 C ATOM 4 O GLY A 1 -13.049 1.952 1.096 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.047 4.522 -0.102 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.623 3.487 1.175 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.275 5.146 1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.047 4.363 -1.055 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.254 4.718 0.468 1.00 0.00 H new ATOM 10 N LEU A 2 -11.844 2.119 -0.800 1.00 0.00 N ATOM 11 CA LEU A 2 -11.412 0.725 -0.770 1.00 0.00 C ATOM 12 C LEU A 2 -9.964 0.611 -1.220 1.00 0.00 C ATOM 13 O LEU A 2 -9.044 0.707 -0.407 1.00 0.00 O ATOM 14 CB LEU A 2 -12.313 -0.120 -1.683 1.00 0.00 C ATOM 15 CG LEU A 2 -12.027 -1.620 -1.484 1.00 0.00 C ATOM 16 CD1 LEU A 2 -13.245 -2.428 -1.937 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.805 -2.053 -2.311 1.00 0.00 C ATOM 0 H LEU A 2 -11.491 2.656 -1.593 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.490 0.355 0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.360 0.089 -1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.144 0.153 -2.725 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.822 -1.800 -0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.048 -3.491 -1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.114 -2.139 -1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.442 -2.230 -2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.619 -3.116 -2.157 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.997 -1.868 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.931 -1.483 -1.995 1.00 0.00 H new ATOM 29 N PHE A 3 -9.761 0.401 -2.515 1.00 0.00 N ATOM 30 CA PHE A 3 -8.415 0.272 -3.040 1.00 0.00 C ATOM 31 C PHE A 3 -7.568 1.453 -2.592 1.00 0.00 C ATOM 32 O PHE A 3 -6.367 1.318 -2.367 1.00 0.00 O ATOM 33 CB PHE A 3 -8.449 0.189 -4.569 1.00 0.00 C ATOM 34 CG PHE A 3 -8.500 -1.263 -4.990 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.422 -2.113 -4.714 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.627 -1.757 -5.656 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.472 -3.457 -5.106 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.677 -3.100 -6.047 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.600 -3.950 -5.773 1.00 0.00 C ATOM 0 H PHE A 3 -10.503 0.318 -3.210 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.970 -0.645 -2.654 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.318 0.722 -4.954 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.567 0.671 -4.991 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.552 -1.733 -4.199 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.459 -1.102 -5.868 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.641 -4.113 -4.894 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.548 -3.480 -6.561 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.639 -4.986 -6.076 1.00 0.00 H new ATOM 49 N ASP A 4 -8.206 2.609 -2.446 1.00 0.00 N ATOM 50 CA ASP A 4 -7.494 3.797 -2.003 1.00 0.00 C ATOM 51 C ASP A 4 -6.720 3.483 -0.732 1.00 0.00 C ATOM 52 O ASP A 4 -5.675 4.077 -0.465 1.00 0.00 O ATOM 53 CB ASP A 4 -8.480 4.936 -1.740 1.00 0.00 C ATOM 54 CG ASP A 4 -9.113 5.393 -3.051 1.00 0.00 C ATOM 55 OD1 ASP A 4 -8.452 5.290 -4.071 1.00 0.00 O ATOM 56 OD2 ASP A 4 -10.248 5.838 -3.014 1.00 0.00 O ATOM 0 H ASP A 4 -9.201 2.746 -2.625 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.799 4.106 -2.784 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.255 4.605 -1.049 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.965 5.771 -1.265 1.00 0.00 H new ATOM 61 N LYS A 5 -7.237 2.535 0.046 1.00 0.00 N ATOM 62 CA LYS A 5 -6.581 2.138 1.284 1.00 0.00 C ATOM 63 C LYS A 5 -5.492 1.108 0.988 1.00 0.00 C ATOM 64 O LYS A 5 -4.455 1.081 1.651 1.00 0.00 O ATOM 65 CB LYS A 5 -7.617 1.557 2.263 1.00 0.00 C ATOM 66 CG LYS A 5 -7.577 2.323 3.593 1.00 0.00 C ATOM 67 CD LYS A 5 -6.274 2.008 4.333 1.00 0.00 C ATOM 68 CE LYS A 5 -6.403 2.432 5.798 1.00 0.00 C ATOM 69 NZ LYS A 5 -7.240 1.441 6.530 1.00 0.00 N ATOM 0 H LYS A 5 -8.101 2.033 -0.158 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.120 3.013 1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.615 1.620 1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.412 0.501 2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.651 3.395 3.409 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.432 2.045 4.209 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.056 0.942 4.270 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.441 2.532 3.864 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.416 2.500 6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.853 3.423 5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.072 1.532 7.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.245 1.618 6.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.989 0.480 6.223 1.00 0.00 H new ATOM 83 N LEU A 6 -5.729 0.275 -0.021 1.00 0.00 N ATOM 84 CA LEU A 6 -4.751 -0.736 -0.405 1.00 0.00 C ATOM 85 C LEU A 6 -3.670 -0.103 -1.272 1.00 0.00 C ATOM 86 O LEU A 6 -2.501 -0.478 -1.198 1.00 0.00 O ATOM 87 CB LEU A 6 -5.420 -1.867 -1.192 1.00 0.00 C ATOM 88 CG LEU A 6 -6.254 -2.743 -0.255 1.00 0.00 C ATOM 89 CD1 LEU A 6 -7.410 -1.927 0.328 1.00 0.00 C ATOM 90 CD2 LEU A 6 -6.815 -3.929 -1.046 1.00 0.00 C ATOM 0 H LEU A 6 -6.581 0.280 -0.582 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.310 -1.147 0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.056 -1.450 -1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.661 -2.472 -1.688 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.626 -3.104 0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.000 -2.556 0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.012 -1.080 0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.043 -1.563 -0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.411 -4.558 -0.385 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.442 -3.561 -1.858 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.992 -4.513 -1.459 1.00 0.00 H new ATOM 102 N LYS A 7 -4.074 0.862 -2.094 1.00 0.00 N ATOM 103 CA LYS A 7 -3.134 1.541 -2.973 1.00 0.00 C ATOM 104 C LYS A 7 -2.293 2.533 -2.173 1.00 0.00 C ATOM 105 O LYS A 7 -1.297 3.059 -2.668 1.00 0.00 O ATOM 106 CB LYS A 7 -3.892 2.282 -4.085 1.00 0.00 C ATOM 107 CG LYS A 7 -3.919 1.428 -5.357 1.00 0.00 C ATOM 108 CD LYS A 7 -4.586 0.080 -5.060 1.00 0.00 C ATOM 109 CE LYS A 7 -5.140 -0.515 -6.356 1.00 0.00 C ATOM 110 NZ LYS A 7 -4.133 -0.361 -7.444 1.00 0.00 N ATOM 0 H LYS A 7 -5.038 1.187 -2.168 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.477 0.798 -3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.910 2.499 -3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.412 3.239 -4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.464 1.949 -6.145 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.904 1.270 -5.722 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.864 -0.604 -4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.390 0.212 -4.336 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.377 -1.569 -6.212 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.068 -0.014 -6.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.330 -1.048 -8.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.184 0.603 -7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.181 -0.531 -7.062 1.00 0.00 H new ATOM 124 N SER A 8 -2.702 2.784 -0.932 1.00 0.00 N ATOM 125 CA SER A 8 -1.973 3.713 -0.076 1.00 0.00 C ATOM 126 C SER A 8 -0.832 2.991 0.629 1.00 0.00 C ATOM 127 O SER A 8 0.159 3.607 1.022 1.00 0.00 O ATOM 128 CB SER A 8 -2.917 4.321 0.962 1.00 0.00 C ATOM 129 OG SER A 8 -2.172 5.143 1.850 1.00 0.00 O ATOM 0 H SER A 8 -3.525 2.362 -0.501 1.00 0.00 H new ATOM 0 HA SER A 8 -1.562 4.510 -0.696 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.691 4.908 0.467 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.423 3.531 1.517 1.00 0.00 H new ATOM 0 HG SER A 8 -2.775 5.535 2.516 1.00 0.00 H new ATOM 135 N LEU A 9 -0.978 1.679 0.781 1.00 0.00 N ATOM 136 CA LEU A 9 0.048 0.875 1.433 1.00 0.00 C ATOM 137 C LEU A 9 1.124 0.478 0.429 1.00 0.00 C ATOM 138 O LEU A 9 2.300 0.367 0.775 1.00 0.00 O ATOM 139 CB LEU A 9 -0.580 -0.384 2.039 1.00 0.00 C ATOM 140 CG LEU A 9 -1.394 -0.011 3.285 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.440 -1.095 3.556 1.00 0.00 C ATOM 142 CD2 LEU A 9 -0.466 0.107 4.500 1.00 0.00 C ATOM 0 H LEU A 9 -1.792 1.153 0.464 1.00 0.00 H new ATOM 0 HA LEU A 9 0.504 1.468 2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.223 -0.870 1.305 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.199 -1.099 2.303 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.889 0.945 3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.018 -0.830 4.441 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.108 -1.179 2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.940 -2.049 3.722 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.051 0.372 5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.034 -0.847 4.670 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.280 0.880 4.314 1.00 0.00 H new ATOM 154 N VAL A 10 0.712 0.269 -0.818 1.00 0.00 N ATOM 155 CA VAL A 10 1.643 -0.112 -1.866 1.00 0.00 C ATOM 156 C VAL A 10 2.453 1.096 -2.317 1.00 0.00 C ATOM 157 O VAL A 10 3.612 0.973 -2.709 1.00 0.00 O ATOM 158 CB VAL A 10 0.880 -0.696 -3.062 1.00 0.00 C ATOM 159 CG1 VAL A 10 -0.184 -1.697 -2.581 1.00 0.00 C ATOM 160 CG2 VAL A 10 0.204 0.438 -3.838 1.00 0.00 C ATOM 0 H VAL A 10 -0.257 0.358 -1.123 1.00 0.00 H new ATOM 0 HA VAL A 10 2.322 -0.867 -1.469 1.00 0.00 H new ATOM 0 HB VAL A 10 1.584 -1.217 -3.711 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.717 -2.103 -3.441 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.299 -2.509 -2.038 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.890 -1.190 -1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.338 0.024 -4.688 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.492 0.962 -3.183 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.961 1.136 -4.196 1.00 0.00 H new ATOM 170 N SER A 11 1.825 2.265 -2.259 1.00 0.00 N ATOM 171 CA SER A 11 2.488 3.502 -2.665 1.00 0.00 C ATOM 172 C SER A 11 3.192 4.153 -1.479 1.00 0.00 C ATOM 173 O SER A 11 3.312 5.376 -1.412 1.00 0.00 O ATOM 174 CB SER A 11 1.462 4.474 -3.247 1.00 0.00 C ATOM 175 OG SER A 11 2.142 5.546 -3.888 1.00 0.00 O ATOM 0 H SER A 11 0.864 2.384 -1.937 1.00 0.00 H new ATOM 0 HA SER A 11 3.233 3.259 -3.423 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.819 3.958 -3.960 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.818 4.858 -2.456 1.00 0.00 H new ATOM 0 HG SER A 11 2.880 5.851 -3.320 1.00 0.00 H new ATOM 181 N ASP A 12 3.656 3.328 -0.544 1.00 0.00 N ATOM 182 CA ASP A 12 4.347 3.840 0.633 1.00 0.00 C ATOM 183 C ASP A 12 5.160 2.734 1.302 1.00 0.00 C ATOM 184 O ASP A 12 5.312 2.715 2.523 1.00 0.00 O ATOM 185 CB ASP A 12 3.334 4.405 1.631 1.00 0.00 C ATOM 186 CG ASP A 12 2.793 5.739 1.126 1.00 0.00 C ATOM 187 OD1 ASP A 12 3.596 6.574 0.740 1.00 0.00 O ATOM 188 OD2 ASP A 12 1.585 5.909 1.134 1.00 0.00 O ATOM 0 H ASP A 12 3.567 2.312 -0.578 1.00 0.00 H new ATOM 0 HA ASP A 12 5.024 4.633 0.315 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.515 3.700 1.769 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.806 4.539 2.604 1.00 0.00 H new ATOM 193 N ASP A 13 5.682 1.817 0.494 1.00 0.00 N ATOM 194 CA ASP A 13 6.479 0.715 1.021 1.00 0.00 C ATOM 195 C ASP A 13 7.660 1.247 1.827 1.00 0.00 C ATOM 196 O ASP A 13 7.526 1.553 3.012 1.00 0.00 O ATOM 197 CB ASP A 13 6.988 -0.159 -0.130 1.00 0.00 C ATOM 198 CG ASP A 13 7.439 0.719 -1.292 1.00 0.00 C ATOM 199 OD1 ASP A 13 8.544 1.231 -1.227 1.00 0.00 O ATOM 200 OD2 ASP A 13 6.672 0.866 -2.229 1.00 0.00 O ATOM 0 H ASP A 13 5.569 1.814 -0.520 1.00 0.00 H new ATOM 0 HA ASP A 13 5.849 0.115 1.678 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.817 -0.778 0.212 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.200 -0.836 -0.460 1.00 0.00 H new ATOM 205 N LYS A 14 8.815 1.357 1.178 1.00 0.00 N ATOM 206 CA LYS A 14 10.014 1.855 1.846 1.00 0.00 C ATOM 207 C LYS A 14 10.971 2.472 0.828 1.00 0.00 C ATOM 208 O LYS A 14 10.645 2.586 -0.354 1.00 0.00 O ATOM 209 CB LYS A 14 10.714 0.708 2.591 1.00 0.00 C ATOM 210 CG LYS A 14 10.456 0.832 4.097 1.00 0.00 C ATOM 211 CD LYS A 14 10.994 -0.410 4.811 1.00 0.00 C ATOM 212 CE LYS A 14 10.915 -0.203 6.325 1.00 0.00 C ATOM 213 NZ LYS A 14 9.486 -0.174 6.749 1.00 0.00 N ATOM 0 H LYS A 14 8.947 1.110 0.197 1.00 0.00 H new ATOM 0 HA LYS A 14 9.721 2.622 2.563 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.346 -0.252 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.786 0.734 2.393 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.940 1.727 4.487 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.388 0.939 4.286 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.415 -1.288 4.523 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.026 -0.596 4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.442 -1.006 6.840 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.406 0.730 6.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.431 -0.204 7.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.039 0.699 6.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.989 -0.997 6.352 1.00 0.00 H new ATOM 227 N LYS A 15 12.151 2.870 1.298 1.00 0.00 N ATOM 228 CA LYS A 15 13.154 3.476 0.426 1.00 0.00 C ATOM 229 C LYS A 15 14.461 2.690 0.485 1.00 0.00 C ATOM 230 O LYS A 15 15.264 2.848 -0.420 1.00 0.00 O ATOM 231 CB LYS A 15 13.407 4.922 0.855 1.00 0.00 C ATOM 232 CG LYS A 15 12.069 5.649 1.011 1.00 0.00 C ATOM 233 CD LYS A 15 12.321 7.135 1.266 1.00 0.00 C ATOM 234 CE LYS A 15 11.028 7.796 1.750 1.00 0.00 C ATOM 235 NZ LYS A 15 11.198 9.277 1.757 1.00 0.00 N ATOM 236 OXT LYS A 15 14.639 1.945 1.433 1.00 0.00 O ATOM 0 H LYS A 15 12.435 2.784 2.274 1.00 0.00 H new ATOM 0 HA LYS A 15 12.780 3.459 -0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 15 13.956 4.943 1.796 1.00 0.00 H new ATOM 0 HB3 LYS A 15 14.025 5.430 0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.467 5.521 0.112 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.504 5.218 1.837 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.107 7.259 2.011 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.669 7.618 0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.199 7.518 1.099 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.779 7.443 2.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.319 9.726 2.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.978 9.534 2.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.416 9.606 0.795 1.00 0.00 H new TER 250 LYS A 15