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+ -116:sc= 0.134 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -117:sc= 1.43 (180deg=-0.277) USER MOD Single : A 8 SER OG : rot 170:sc= -0.823 USER MOD Single : A 11 SER OG : rot -8:sc= 0.464 USER MOD Single : A 14 LYS NZ :NH3+ -153:sc= -0.0476 (180deg=-0.435) USER MOD Single : A 15 LYS NZ :NH3+ -134:sc= -3.47! (180deg=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.038 4.275 1.889 1.00 0.00 N ATOM 2 CA GLY A 1 -12.197 3.604 0.568 1.00 0.00 C ATOM 3 C GLY A 1 -11.466 2.266 0.585 1.00 0.00 C ATOM 4 O GLY A 1 -10.680 1.988 1.491 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.968 4.367 2.346 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.410 3.708 2.493 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.626 5.220 1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.254 3.450 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.798 4.238 -0.224 1.00 0.00 H new ATOM 10 N LEU A 2 -11.729 1.440 -0.423 1.00 0.00 N ATOM 11 CA LEU A 2 -11.090 0.132 -0.515 1.00 0.00 C ATOM 12 C LEU A 2 -9.708 0.258 -1.137 1.00 0.00 C ATOM 13 O LEU A 2 -8.705 0.368 -0.430 1.00 0.00 O ATOM 14 CB LEU A 2 -11.955 -0.813 -1.361 1.00 0.00 C ATOM 15 CG LEU A 2 -11.368 -2.236 -1.343 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.480 -3.244 -1.647 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.262 -2.380 -2.403 1.00 0.00 C ATOM 0 H LEU A 2 -12.376 1.651 -1.183 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.986 -0.276 0.490 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.974 -0.828 -0.974 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.009 -0.447 -2.386 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.942 -2.425 -0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.069 -4.254 -1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.262 -3.162 -0.892 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.902 -3.035 -2.630 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.860 -3.393 -2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.677 -2.182 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.464 -1.667 -2.196 1.00 0.00 H new ATOM 29 N PHE A 3 -9.659 0.234 -2.462 1.00 0.00 N ATOM 30 CA PHE A 3 -8.390 0.338 -3.164 1.00 0.00 C ATOM 31 C PHE A 3 -7.646 1.590 -2.718 1.00 0.00 C ATOM 32 O PHE A 3 -6.418 1.612 -2.685 1.00 0.00 O ATOM 33 CB PHE A 3 -8.628 0.372 -4.677 1.00 0.00 C ATOM 34 CG PHE A 3 -8.521 -1.031 -5.231 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.283 -1.687 -5.238 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.656 -1.674 -5.737 1.00 0.00 C ATOM 37 CE1 PHE A 3 -7.182 -2.985 -5.751 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.555 -2.974 -6.249 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.318 -3.629 -6.257 1.00 0.00 C ATOM 0 H PHE A 3 -10.476 0.144 -3.066 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.781 -0.534 -2.925 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.613 0.786 -4.893 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.897 1.022 -5.157 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.407 -1.191 -4.848 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.610 -1.168 -5.733 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -6.228 -3.490 -5.757 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.432 -3.471 -6.638 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.240 -4.631 -6.653 1.00 0.00 H new ATOM 49 N ASP A 4 -8.395 2.628 -2.364 1.00 0.00 N ATOM 50 CA ASP A 4 -7.783 3.870 -1.910 1.00 0.00 C ATOM 51 C ASP A 4 -6.851 3.589 -0.740 1.00 0.00 C ATOM 52 O ASP A 4 -5.764 4.159 -0.646 1.00 0.00 O ATOM 53 CB ASP A 4 -8.862 4.866 -1.484 1.00 0.00 C ATOM 54 CG ASP A 4 -9.676 5.305 -2.696 1.00 0.00 C ATOM 55 OD1 ASP A 4 -9.071 5.614 -3.710 1.00 0.00 O ATOM 56 OD2 ASP A 4 -10.891 5.324 -2.594 1.00 0.00 O ATOM 0 H ASP A 4 -9.415 2.635 -2.382 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.210 4.300 -2.731 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.517 4.409 -0.742 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.401 5.734 -1.012 1.00 0.00 H new ATOM 61 N LYS A 5 -7.280 2.694 0.143 1.00 0.00 N ATOM 62 CA LYS A 5 -6.472 2.327 1.298 1.00 0.00 C ATOM 63 C LYS A 5 -5.458 1.264 0.897 1.00 0.00 C ATOM 64 O LYS A 5 -4.467 1.036 1.591 1.00 0.00 O ATOM 65 CB LYS A 5 -7.371 1.792 2.415 1.00 0.00 C ATOM 66 CG LYS A 5 -6.609 1.813 3.744 1.00 0.00 C ATOM 67 CD LYS A 5 -7.538 1.375 4.882 1.00 0.00 C ATOM 68 CE LYS A 5 -7.615 -0.153 4.933 1.00 0.00 C ATOM 69 NZ LYS A 5 -8.418 -0.570 6.117 1.00 0.00 N ATOM 0 H LYS A 5 -8.177 2.212 0.081 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.944 3.209 1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.273 2.399 2.492 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.690 0.776 2.183 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.747 1.148 3.690 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.227 2.815 3.939 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.170 1.761 5.833 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.533 1.793 4.732 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.069 -0.536 4.019 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.612 -0.577 4.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.471 -1.608 6.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.967 -0.216 6.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.378 -0.177 6.041 1.00 0.00 H new ATOM 83 N LEU A 6 -5.715 0.627 -0.239 1.00 0.00 N ATOM 84 CA LEU A 6 -4.828 -0.408 -0.753 1.00 0.00 C ATOM 85 C LEU A 6 -3.728 0.231 -1.592 1.00 0.00 C ATOM 86 O LEU A 6 -2.567 -0.176 -1.532 1.00 0.00 O ATOM 87 CB LEU A 6 -5.635 -1.389 -1.613 1.00 0.00 C ATOM 88 CG LEU A 6 -4.947 -2.762 -1.670 1.00 0.00 C ATOM 89 CD1 LEU A 6 -6.007 -3.850 -1.866 1.00 0.00 C ATOM 90 CD2 LEU A 6 -3.969 -2.799 -2.848 1.00 0.00 C ATOM 0 H LEU A 6 -6.532 0.810 -0.822 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.375 -0.946 0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.639 -1.498 -1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.744 -0.990 -2.622 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.405 -2.934 -0.740 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.523 -4.826 -1.907 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.709 -3.828 -1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.544 -3.672 -2.798 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.482 -3.774 -2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.512 -2.628 -3.777 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.215 -2.022 -2.720 1.00 0.00 H new ATOM 102 N LYS A 7 -4.106 1.238 -2.370 1.00 0.00 N ATOM 103 CA LYS A 7 -3.152 1.936 -3.218 1.00 0.00 C ATOM 104 C LYS A 7 -2.197 2.762 -2.359 1.00 0.00 C ATOM 105 O LYS A 7 -1.137 3.183 -2.821 1.00 0.00 O ATOM 106 CB LYS A 7 -3.897 2.856 -4.203 1.00 0.00 C ATOM 107 CG LYS A 7 -3.768 2.316 -5.633 1.00 0.00 C ATOM 108 CD LYS A 7 -4.602 1.042 -5.781 1.00 0.00 C ATOM 109 CE LYS A 7 -4.342 0.419 -7.155 1.00 0.00 C ATOM 110 NZ LYS A 7 -5.314 -0.686 -7.391 1.00 0.00 N ATOM 0 H LYS A 7 -5.062 1.587 -2.430 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.578 1.201 -3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.949 2.923 -3.925 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.489 3.865 -4.149 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.105 3.067 -6.347 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.723 2.106 -5.860 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.345 0.333 -4.994 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.661 1.273 -5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.439 1.176 -7.934 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.322 0.038 -7.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.801 -1.586 -7.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.975 -0.744 -6.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.845 -0.500 -8.266 1.00 0.00 H new ATOM 124 N SER A 8 -2.583 2.993 -1.106 1.00 0.00 N ATOM 125 CA SER A 8 -1.757 3.773 -0.192 1.00 0.00 C ATOM 126 C SER A 8 -0.685 2.897 0.449 1.00 0.00 C ATOM 127 O SER A 8 0.491 3.261 0.485 1.00 0.00 O ATOM 128 CB SER A 8 -2.630 4.388 0.900 1.00 0.00 C ATOM 129 OG SER A 8 -3.472 3.383 1.451 1.00 0.00 O ATOM 0 H SER A 8 -3.457 2.653 -0.704 1.00 0.00 H new ATOM 0 HA SER A 8 -1.269 4.564 -0.761 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.005 4.822 1.680 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.232 5.197 0.487 1.00 0.00 H new ATOM 0 HG SER A 8 -3.915 3.731 2.253 1.00 0.00 H new ATOM 135 N LEU A 9 -1.105 1.749 0.961 1.00 0.00 N ATOM 136 CA LEU A 9 -0.181 0.824 1.610 1.00 0.00 C ATOM 137 C LEU A 9 0.885 0.335 0.633 1.00 0.00 C ATOM 138 O LEU A 9 2.016 0.053 1.028 1.00 0.00 O ATOM 139 CB LEU A 9 -0.948 -0.378 2.166 1.00 0.00 C ATOM 140 CG LEU A 9 -1.958 0.093 3.218 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.967 -1.025 3.490 1.00 0.00 C ATOM 142 CD2 LEU A 9 -1.229 0.449 4.521 1.00 0.00 C ATOM 0 H LEU A 9 -2.075 1.435 0.941 1.00 0.00 H new ATOM 0 HA LEU A 9 0.311 1.357 2.424 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.465 -0.896 1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.253 -1.091 2.609 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.478 0.976 2.845 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.686 -0.692 4.238 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.492 -1.274 2.568 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.443 -1.907 3.858 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.954 0.783 5.264 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.704 -0.429 4.896 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.511 1.247 4.330 1.00 0.00 H new ATOM 154 N VAL A 10 0.519 0.229 -0.642 1.00 0.00 N ATOM 155 CA VAL A 10 1.460 -0.236 -1.657 1.00 0.00 C ATOM 156 C VAL A 10 2.322 0.913 -2.167 1.00 0.00 C ATOM 157 O VAL A 10 3.440 0.702 -2.637 1.00 0.00 O ATOM 158 CB VAL A 10 0.697 -0.867 -2.825 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.004 0.227 -3.639 1.00 0.00 C ATOM 160 CG2 VAL A 10 1.678 -1.627 -3.722 1.00 0.00 C ATOM 0 H VAL A 10 -0.411 0.456 -0.994 1.00 0.00 H new ATOM 0 HA VAL A 10 2.112 -0.982 -1.203 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.053 -1.557 -2.437 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.538 -0.225 -4.469 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.695 0.768 -3.001 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.751 0.920 -4.028 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.136 -2.077 -4.554 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.428 -0.937 -4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.169 -2.409 -3.143 1.00 0.00 H new ATOM 170 N SER A 11 1.797 2.127 -2.070 1.00 0.00 N ATOM 171 CA SER A 11 2.529 3.304 -2.526 1.00 0.00 C ATOM 172 C SER A 11 3.643 3.657 -1.546 1.00 0.00 C ATOM 173 O SER A 11 4.168 4.770 -1.565 1.00 0.00 O ATOM 174 CB SER A 11 1.579 4.492 -2.668 1.00 0.00 C ATOM 175 OG SER A 11 0.950 4.742 -1.418 1.00 0.00 O ATOM 0 H SER A 11 0.874 2.323 -1.683 1.00 0.00 H new ATOM 0 HA SER A 11 2.971 3.076 -3.496 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.129 5.375 -2.995 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.829 4.283 -3.431 1.00 0.00 H new ATOM 0 HG SER A 11 1.166 4.019 -0.793 1.00 0.00 H new ATOM 181 N ASP A 12 3.998 2.704 -0.688 1.00 0.00 N ATOM 182 CA ASP A 12 5.052 2.925 0.299 1.00 0.00 C ATOM 183 C ASP A 12 6.341 2.229 -0.126 1.00 0.00 C ATOM 184 O ASP A 12 7.439 2.716 0.145 1.00 0.00 O ATOM 185 CB ASP A 12 4.608 2.391 1.662 1.00 0.00 C ATOM 186 CG ASP A 12 4.432 0.877 1.599 1.00 0.00 C ATOM 187 OD1 ASP A 12 4.300 0.361 0.501 1.00 0.00 O ATOM 188 OD2 ASP A 12 4.431 0.256 2.649 1.00 0.00 O ATOM 0 H ASP A 12 3.574 1.777 -0.656 1.00 0.00 H new ATOM 0 HA ASP A 12 5.239 3.997 0.370 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.347 2.648 2.420 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.671 2.862 1.958 1.00 0.00 H new ATOM 193 N ASP A 13 6.200 1.087 -0.790 1.00 0.00 N ATOM 194 CA ASP A 13 7.361 0.332 -1.247 1.00 0.00 C ATOM 195 C ASP A 13 7.903 0.913 -2.549 1.00 0.00 C ATOM 196 O ASP A 13 8.929 0.465 -3.061 1.00 0.00 O ATOM 197 CB ASP A 13 6.979 -1.133 -1.462 1.00 0.00 C ATOM 198 CG ASP A 13 6.672 -1.794 -0.123 1.00 0.00 C ATOM 199 OD1 ASP A 13 6.148 -1.115 0.744 1.00 0.00 O ATOM 200 OD2 ASP A 13 6.965 -2.970 0.016 1.00 0.00 O ATOM 0 H ASP A 13 5.300 0.666 -1.023 1.00 0.00 H new ATOM 0 HA ASP A 13 8.136 0.399 -0.483 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.110 -1.198 -2.117 1.00 0.00 H new ATOM 0 HB3 ASP A 13 7.793 -1.660 -1.959 1.00 0.00 H new ATOM 205 N LYS A 14 7.205 1.913 -3.081 1.00 0.00 N ATOM 206 CA LYS A 14 7.623 2.549 -4.328 1.00 0.00 C ATOM 207 C LYS A 14 8.285 3.896 -4.047 1.00 0.00 C ATOM 208 O LYS A 14 7.897 4.919 -4.612 1.00 0.00 O ATOM 209 CB LYS A 14 6.409 2.753 -5.238 1.00 0.00 C ATOM 210 CG LYS A 14 6.875 3.087 -6.662 1.00 0.00 C ATOM 211 CD LYS A 14 5.730 2.838 -7.653 1.00 0.00 C ATOM 212 CE LYS A 14 5.760 1.379 -8.123 1.00 0.00 C ATOM 213 NZ LYS A 14 6.927 1.173 -9.026 1.00 0.00 N ATOM 0 H LYS A 14 6.354 2.298 -2.672 1.00 0.00 H new ATOM 0 HA LYS A 14 8.345 1.900 -4.824 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.796 1.852 -5.248 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.785 3.559 -4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.195 4.128 -6.715 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.737 2.474 -6.926 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.773 3.058 -7.180 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.824 3.507 -8.508 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.828 0.710 -7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.835 1.135 -8.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.723 0.394 -9.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.107 2.044 -9.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.767 0.937 -8.460 1.00 0.00 H new ATOM 227 N LYS A 15 9.284 3.888 -3.170 1.00 0.00 N ATOM 228 CA LYS A 15 9.992 5.115 -2.821 1.00 0.00 C ATOM 229 C LYS A 15 10.795 5.628 -4.013 1.00 0.00 C ATOM 230 O LYS A 15 10.508 6.723 -4.467 1.00 0.00 O ATOM 231 CB LYS A 15 10.933 4.857 -1.642 1.00 0.00 C ATOM 232 CG LYS A 15 10.113 4.699 -0.360 1.00 0.00 C ATOM 233 CD LYS A 15 10.992 4.090 0.737 1.00 0.00 C ATOM 234 CE LYS A 15 12.254 4.938 0.915 1.00 0.00 C ATOM 235 NZ LYS A 15 13.239 4.590 -0.147 1.00 0.00 N ATOM 236 OXT LYS A 15 11.685 4.919 -4.452 1.00 0.00 O ATOM 0 H LYS A 15 9.620 3.052 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 15 9.257 5.870 -2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.522 3.958 -1.823 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.637 5.683 -1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.731 5.668 -0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.249 4.061 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.439 4.042 1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.263 3.068 0.474 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.004 5.998 0.861 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.687 4.762 1.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.180 4.468 0.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.951 3.705 -0.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.274 5.354 -0.852 1.00 0.00 H new TER 250 LYS A 15