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+ 146:sc= 0.552 (180deg=0.1) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 146:sc= 0.682 (180deg=0.0134) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -42:sc= 0.814! USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0587 (180deg=-0.616) USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= -0.0377 (180deg=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.412 4.195 -1.978 1.00 0.00 N ATOM 2 CA GLY A 1 -13.564 3.828 -0.540 1.00 0.00 C ATOM 3 C GLY A 1 -13.140 2.378 -0.336 1.00 0.00 C ATOM 4 O GLY A 1 -13.879 1.582 0.244 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.160 4.866 -2.246 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.482 4.636 -2.127 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.488 3.340 -2.565 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.956 4.486 0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.599 3.962 -0.227 1.00 0.00 H new ATOM 10 N LEU A 2 -11.947 2.041 -0.816 1.00 0.00 N ATOM 11 CA LEU A 2 -11.436 0.682 -0.680 1.00 0.00 C ATOM 12 C LEU A 2 -9.988 0.608 -1.139 1.00 0.00 C ATOM 13 O LEU A 2 -9.064 0.714 -0.333 1.00 0.00 O ATOM 14 CB LEU A 2 -12.293 -0.284 -1.507 1.00 0.00 C ATOM 15 CG LEU A 2 -11.854 -1.739 -1.257 1.00 0.00 C ATOM 16 CD1 LEU A 2 -13.023 -2.677 -1.568 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.664 -2.108 -2.159 1.00 0.00 C ATOM 0 H LEU A 2 -11.320 2.685 -1.299 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.484 0.397 0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.344 -0.164 -1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.200 -0.046 -2.567 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.553 -1.840 -0.214 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.718 -3.709 -1.393 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.867 -2.433 -0.922 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.318 -2.558 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.369 -3.140 -1.968 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.953 -2.001 -3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.826 -1.445 -1.945 1.00 0.00 H new ATOM 29 N PHE A 3 -9.795 0.416 -2.437 1.00 0.00 N ATOM 30 CA PHE A 3 -8.452 0.320 -2.981 1.00 0.00 C ATOM 31 C PHE A 3 -7.611 1.495 -2.508 1.00 0.00 C ATOM 32 O PHE A 3 -6.404 1.364 -2.308 1.00 0.00 O ATOM 33 CB PHE A 3 -8.503 0.282 -4.511 1.00 0.00 C ATOM 34 CG PHE A 3 -8.603 -1.154 -4.969 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.499 -2.006 -4.841 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.796 -1.634 -5.520 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.589 -3.337 -5.265 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.887 -2.966 -5.943 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.783 -3.817 -5.817 1.00 0.00 C ATOM 0 H PHE A 3 -10.543 0.325 -3.124 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.993 -0.603 -2.626 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.359 0.852 -4.873 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.610 0.748 -4.928 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.578 -1.636 -4.415 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.647 -0.977 -5.619 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.737 -3.994 -5.166 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.809 -3.336 -6.366 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.852 -4.844 -6.145 1.00 0.00 H new ATOM 49 N ASP A 4 -8.254 2.639 -2.313 1.00 0.00 N ATOM 50 CA ASP A 4 -7.543 3.817 -1.844 1.00 0.00 C ATOM 51 C ASP A 4 -6.702 3.454 -0.627 1.00 0.00 C ATOM 52 O ASP A 4 -5.669 4.068 -0.366 1.00 0.00 O ATOM 53 CB ASP A 4 -8.533 4.924 -1.479 1.00 0.00 C ATOM 54 CG ASP A 4 -9.573 5.077 -2.585 1.00 0.00 C ATOM 55 OD1 ASP A 4 -9.245 4.789 -3.724 1.00 0.00 O ATOM 56 OD2 ASP A 4 -10.682 5.480 -2.276 1.00 0.00 O ATOM 0 H ASP A 4 -9.253 2.774 -2.470 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.892 4.179 -2.640 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.025 4.687 -0.536 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.002 5.865 -1.334 1.00 0.00 H new ATOM 61 N LYS A 5 -7.153 2.439 0.110 1.00 0.00 N ATOM 62 CA LYS A 5 -6.431 1.990 1.294 1.00 0.00 C ATOM 63 C LYS A 5 -5.349 0.987 0.900 1.00 0.00 C ATOM 64 O LYS A 5 -4.293 0.920 1.529 1.00 0.00 O ATOM 65 CB LYS A 5 -7.405 1.350 2.287 1.00 0.00 C ATOM 66 CG LYS A 5 -6.692 1.079 3.621 1.00 0.00 C ATOM 67 CD LYS A 5 -6.733 2.335 4.498 1.00 0.00 C ATOM 68 CE LYS A 5 -6.083 2.036 5.850 1.00 0.00 C ATOM 69 NZ LYS A 5 -5.692 3.316 6.506 1.00 0.00 N ATOM 0 H LYS A 5 -8.007 1.918 -0.091 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.957 2.850 1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.258 2.009 2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.795 0.418 1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.172 0.248 4.138 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.658 0.786 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.209 3.153 4.004 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.764 2.657 4.642 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.777 1.486 6.486 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.207 1.403 5.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.250 3.114 7.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.016 3.824 5.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.537 3.905 6.650 1.00 0.00 H new ATOM 83 N LEU A 6 -5.615 0.215 -0.150 1.00 0.00 N ATOM 84 CA LEU A 6 -4.649 -0.772 -0.624 1.00 0.00 C ATOM 85 C LEU A 6 -3.627 -0.100 -1.533 1.00 0.00 C ATOM 86 O LEU A 6 -2.467 -0.505 -1.588 1.00 0.00 O ATOM 87 CB LEU A 6 -5.354 -1.887 -1.400 1.00 0.00 C ATOM 88 CG LEU A 6 -6.162 -2.766 -0.440 1.00 0.00 C ATOM 89 CD1 LEU A 6 -7.148 -1.903 0.350 1.00 0.00 C ATOM 90 CD2 LEU A 6 -6.935 -3.815 -1.247 1.00 0.00 C ATOM 0 H LEU A 6 -6.483 0.252 -0.685 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.147 -1.204 0.242 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.014 -1.456 -2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.619 -2.493 -1.929 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.484 -3.261 0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.719 -2.534 1.031 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.599 -1.155 0.923 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.829 -1.404 -0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.512 -4.443 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.610 -3.315 -1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.233 -4.434 -1.806 1.00 0.00 H new ATOM 102 N LYS A 7 -4.073 0.933 -2.244 1.00 0.00 N ATOM 103 CA LYS A 7 -3.191 1.660 -3.147 1.00 0.00 C ATOM 104 C LYS A 7 -2.278 2.589 -2.352 1.00 0.00 C ATOM 105 O LYS A 7 -1.209 2.980 -2.823 1.00 0.00 O ATOM 106 CB LYS A 7 -4.023 2.475 -4.150 1.00 0.00 C ATOM 107 CG LYS A 7 -4.012 1.785 -5.521 1.00 0.00 C ATOM 108 CD LYS A 7 -4.677 0.400 -5.421 1.00 0.00 C ATOM 109 CE LYS A 7 -3.719 -0.677 -5.939 1.00 0.00 C ATOM 110 NZ LYS A 7 -4.333 -2.021 -5.745 1.00 0.00 N ATOM 0 H LYS A 7 -5.031 1.281 -2.212 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.577 0.944 -3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.047 2.573 -3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.618 3.483 -4.237 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.540 2.399 -6.250 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.987 1.680 -5.876 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.948 0.191 -4.386 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.600 0.387 -6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.505 -0.512 -6.995 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.768 -0.619 -5.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.049 -2.648 -6.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.010 -2.423 -4.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.369 -1.931 -5.732 1.00 0.00 H new ATOM 124 N SER A 8 -2.711 2.939 -1.144 1.00 0.00 N ATOM 125 CA SER A 8 -1.930 3.825 -0.287 1.00 0.00 C ATOM 126 C SER A 8 -0.800 3.059 0.391 1.00 0.00 C ATOM 127 O SER A 8 0.307 3.577 0.548 1.00 0.00 O ATOM 128 CB SER A 8 -2.835 4.449 0.776 1.00 0.00 C ATOM 129 OG SER A 8 -2.031 5.077 1.767 1.00 0.00 O ATOM 0 H SER A 8 -3.593 2.625 -0.739 1.00 0.00 H new ATOM 0 HA SER A 8 -1.498 4.611 -0.906 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.504 5.178 0.318 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.462 3.683 1.232 1.00 0.00 H new ATOM 0 HG SER A 8 -2.608 5.480 2.449 1.00 0.00 H new ATOM 135 N LEU A 9 -1.086 1.826 0.791 1.00 0.00 N ATOM 136 CA LEU A 9 -0.083 0.997 1.452 1.00 0.00 C ATOM 137 C LEU A 9 1.044 0.650 0.486 1.00 0.00 C ATOM 138 O LEU A 9 2.222 0.812 0.805 1.00 0.00 O ATOM 139 CB LEU A 9 -0.734 -0.292 1.979 1.00 0.00 C ATOM 140 CG LEU A 9 -1.097 -0.131 3.462 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.210 -1.117 3.829 1.00 0.00 C ATOM 142 CD2 LEU A 9 0.136 -0.417 4.326 1.00 0.00 C ATOM 0 H LEU A 9 -1.996 1.380 0.671 1.00 0.00 H new ATOM 0 HA LEU A 9 0.335 1.557 2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.629 -0.520 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.051 -1.132 1.853 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.440 0.888 3.639 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.466 -1.001 4.882 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.090 -0.917 3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.867 -2.136 3.649 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.123 -0.302 5.379 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.478 -1.436 4.145 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.931 0.284 4.069 1.00 0.00 H new ATOM 154 N VAL A 10 0.673 0.172 -0.694 1.00 0.00 N ATOM 155 CA VAL A 10 1.659 -0.197 -1.704 1.00 0.00 C ATOM 156 C VAL A 10 2.416 1.035 -2.186 1.00 0.00 C ATOM 157 O VAL A 10 3.540 0.935 -2.676 1.00 0.00 O ATOM 158 CB VAL A 10 0.965 -0.870 -2.889 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.126 0.162 -3.643 1.00 0.00 C ATOM 160 CG2 VAL A 10 2.019 -1.456 -3.832 1.00 0.00 C ATOM 0 H VAL A 10 -0.297 0.031 -0.976 1.00 0.00 H new ATOM 0 HA VAL A 10 2.369 -0.893 -1.257 1.00 0.00 H new ATOM 0 HB VAL A 10 0.318 -1.668 -2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.368 -0.318 -4.488 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.625 0.580 -2.973 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.772 0.961 -4.007 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.525 -1.936 -4.677 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.666 -0.658 -4.196 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.618 -2.192 -3.296 1.00 0.00 H new ATOM 170 N SER A 11 1.789 2.195 -2.039 1.00 0.00 N ATOM 171 CA SER A 11 2.407 3.447 -2.460 1.00 0.00 C ATOM 172 C SER A 11 3.370 3.955 -1.391 1.00 0.00 C ATOM 173 O SER A 11 3.743 5.128 -1.385 1.00 0.00 O ATOM 174 CB SER A 11 1.329 4.500 -2.719 1.00 0.00 C ATOM 175 OG SER A 11 1.939 5.779 -2.836 1.00 0.00 O ATOM 0 H SER A 11 0.858 2.296 -1.634 1.00 0.00 H new ATOM 0 HA SER A 11 2.965 3.264 -3.379 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.782 4.260 -3.631 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.605 4.503 -1.905 1.00 0.00 H new ATOM 0 HG SER A 11 2.635 5.873 -2.152 1.00 0.00 H new ATOM 181 N ASP A 12 3.768 3.063 -0.489 1.00 0.00 N ATOM 182 CA ASP A 12 4.688 3.431 0.581 1.00 0.00 C ATOM 183 C ASP A 12 5.389 2.195 1.135 1.00 0.00 C ATOM 184 O ASP A 12 5.972 2.233 2.219 1.00 0.00 O ATOM 185 CB ASP A 12 3.924 4.134 1.704 1.00 0.00 C ATOM 186 CG ASP A 12 3.364 5.460 1.199 1.00 0.00 C ATOM 187 OD1 ASP A 12 4.139 6.391 1.057 1.00 0.00 O ATOM 188 OD2 ASP A 12 2.170 5.523 0.961 1.00 0.00 O ATOM 0 H ASP A 12 3.470 2.087 -0.477 1.00 0.00 H new ATOM 0 HA ASP A 12 5.440 4.107 0.173 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.113 3.498 2.058 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.586 4.308 2.552 1.00 0.00 H new ATOM 193 N ASP A 13 5.329 1.100 0.382 1.00 0.00 N ATOM 194 CA ASP A 13 5.963 -0.145 0.806 1.00 0.00 C ATOM 195 C ASP A 13 7.434 -0.161 0.401 1.00 0.00 C ATOM 196 O ASP A 13 8.147 -1.133 0.657 1.00 0.00 O ATOM 197 CB ASP A 13 5.246 -1.338 0.172 1.00 0.00 C ATOM 198 CG ASP A 13 5.713 -2.634 0.824 1.00 0.00 C ATOM 199 OD1 ASP A 13 6.710 -3.175 0.375 1.00 0.00 O ATOM 200 OD2 ASP A 13 5.068 -3.068 1.765 1.00 0.00 O ATOM 0 H ASP A 13 4.852 1.049 -0.518 1.00 0.00 H new ATOM 0 HA ASP A 13 5.895 -0.215 1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.168 -1.230 0.291 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.448 -1.367 -0.899 1.00 0.00 H new ATOM 205 N LYS A 14 7.882 0.918 -0.232 1.00 0.00 N ATOM 206 CA LYS A 14 9.270 1.016 -0.670 1.00 0.00 C ATOM 207 C LYS A 14 10.176 1.380 0.501 1.00 0.00 C ATOM 208 O LYS A 14 9.704 1.638 1.608 1.00 0.00 O ATOM 209 CB LYS A 14 9.398 2.076 -1.764 1.00 0.00 C ATOM 210 CG LYS A 14 8.953 3.434 -1.215 1.00 0.00 C ATOM 211 CD LYS A 14 8.939 4.464 -2.346 1.00 0.00 C ATOM 212 CE LYS A 14 8.419 5.800 -1.813 1.00 0.00 C ATOM 213 NZ LYS A 14 9.292 6.264 -0.699 1.00 0.00 N ATOM 0 H LYS A 14 7.309 1.732 -0.452 1.00 0.00 H new ATOM 0 HA LYS A 14 9.576 0.047 -1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.430 2.133 -2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.787 1.802 -2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.960 3.351 -0.772 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.629 3.757 -0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.943 4.588 -2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.306 4.115 -3.162 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.405 6.542 -2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.393 5.689 -1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.153 7.284 -0.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.046 5.751 0.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.287 6.081 -0.939 1.00 0.00 H new ATOM 227 N LYS A 15 11.481 1.400 0.250 1.00 0.00 N ATOM 228 CA LYS A 15 12.445 1.736 1.292 1.00 0.00 C ATOM 229 C LYS A 15 12.416 3.235 1.580 1.00 0.00 C ATOM 230 O LYS A 15 11.393 3.709 2.046 1.00 0.00 O ATOM 231 CB LYS A 15 13.856 1.324 0.860 1.00 0.00 C ATOM 232 CG LYS A 15 13.915 -0.196 0.637 1.00 0.00 C ATOM 233 CD LYS A 15 13.758 -0.511 -0.854 1.00 0.00 C ATOM 234 CE LYS A 15 13.888 -2.020 -1.074 1.00 0.00 C ATOM 235 NZ LYS A 15 12.757 -2.719 -0.402 1.00 0.00 N ATOM 236 OXT LYS A 15 13.417 3.884 1.330 1.00 0.00 O ATOM 0 H LYS A 15 11.893 1.189 -0.659 1.00 0.00 H new ATOM 0 HA LYS A 15 12.174 1.194 2.198 1.00 0.00 H new ATOM 0 HB2 LYS A 15 14.131 1.845 -0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 15 14.578 1.616 1.622 1.00 0.00 H new ATOM 0 HG2 LYS A 15 14.863 -0.589 1.003 1.00 0.00 H new ATOM 0 HG3 LYS A 15 13.126 -0.687 1.206 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.788 -0.163 -1.210 1.00 0.00 H new ATOM 0 HD3 LYS A 15 14.517 0.018 -1.430 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.886 -2.244 -2.141 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.838 -2.376 -0.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.674 -3.685 -0.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.933 -2.760 0.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.873 -2.201 -0.581 1.00 0.00 H new TER 250 LYS A 15