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+ -124:sc= -0.263 (180deg=-2.83!) USER MOD Single : A 5 LYS NZ :NH3+ -172:sc= -2.2! (180deg=-2.34) USER MOD Single : A 7 LYS NZ :NH3+ 152:sc= -3.09! (180deg=-4.04!) USER MOD Single : A 8 SER OG : rot 88:sc= 0.802 USER MOD Single : A 11 SER OG : rot 64:sc= 0.964 USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.0119 (180deg=-0.217) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.008 4.276 -0.924 1.00 0.00 N ATOM 2 CA GLY A 1 -12.346 3.646 0.384 1.00 0.00 C ATOM 3 C GLY A 1 -11.658 2.289 0.490 1.00 0.00 C ATOM 4 O GLY A 1 -11.044 1.971 1.508 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.588 5.213 -0.760 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.328 3.676 -1.433 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.872 4.379 -1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.028 4.291 1.203 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.426 3.526 0.473 1.00 0.00 H new ATOM 10 N LEU A 2 -11.764 1.494 -0.570 1.00 0.00 N ATOM 11 CA LEU A 2 -11.148 0.170 -0.590 1.00 0.00 C ATOM 12 C LEU A 2 -9.740 0.247 -1.156 1.00 0.00 C ATOM 13 O LEU A 2 -8.762 0.318 -0.411 1.00 0.00 O ATOM 14 CB LEU A 2 -11.994 -0.785 -1.444 1.00 0.00 C ATOM 15 CG LEU A 2 -11.408 -2.210 -1.398 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.513 -3.219 -1.715 1.00 0.00 C ATOM 17 CD2 LEU A 2 -10.278 -2.369 -2.432 1.00 0.00 C ATOM 0 H LEU A 2 -12.267 1.741 -1.422 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.096 -0.205 0.432 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.021 -0.796 -1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.025 -0.431 -2.474 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.004 -2.387 -0.401 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.104 -4.229 -1.684 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.311 -3.128 -0.978 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.913 -3.020 -2.709 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.879 -3.382 -2.382 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.671 -2.182 -3.432 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.483 -1.655 -2.215 1.00 0.00 H new ATOM 29 N PHE A 3 -9.643 0.223 -2.477 1.00 0.00 N ATOM 30 CA PHE A 3 -8.349 0.280 -3.135 1.00 0.00 C ATOM 31 C PHE A 3 -7.600 1.539 -2.719 1.00 0.00 C ATOM 32 O PHE A 3 -6.379 1.522 -2.558 1.00 0.00 O ATOM 33 CB PHE A 3 -8.541 0.241 -4.656 1.00 0.00 C ATOM 34 CG PHE A 3 -8.302 -1.168 -5.150 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.016 -1.718 -5.097 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.366 -1.922 -5.658 1.00 0.00 C ATOM 37 CE1 PHE A 3 -6.793 -3.022 -5.554 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.144 -3.227 -6.115 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.858 -3.777 -6.064 1.00 0.00 C ATOM 0 H PHE A 3 -10.441 0.165 -3.110 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.755 -0.583 -2.834 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.549 0.564 -4.916 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.850 0.931 -5.140 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.196 -1.136 -4.703 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.358 -1.497 -5.698 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.801 -3.446 -5.514 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -9.965 -3.809 -6.507 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.686 -4.783 -6.418 1.00 0.00 H new ATOM 49 N ASP A 4 -8.337 2.626 -2.529 1.00 0.00 N ATOM 50 CA ASP A 4 -7.721 3.878 -2.117 1.00 0.00 C ATOM 51 C ASP A 4 -6.920 3.665 -0.840 1.00 0.00 C ATOM 52 O ASP A 4 -5.861 4.261 -0.651 1.00 0.00 O ATOM 53 CB ASP A 4 -8.794 4.945 -1.884 1.00 0.00 C ATOM 54 CG ASP A 4 -8.138 6.280 -1.551 1.00 0.00 C ATOM 55 OD1 ASP A 4 -7.230 6.667 -2.268 1.00 0.00 O ATOM 56 OD2 ASP A 4 -8.555 6.898 -0.585 1.00 0.00 O ATOM 0 H ASP A 4 -9.349 2.666 -2.652 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.052 4.217 -2.908 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.416 5.048 -2.773 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.451 4.640 -1.069 1.00 0.00 H new ATOM 61 N LYS A 5 -7.429 2.795 0.029 1.00 0.00 N ATOM 62 CA LYS A 5 -6.744 2.494 1.281 1.00 0.00 C ATOM 63 C LYS A 5 -5.775 1.341 1.065 1.00 0.00 C ATOM 64 O LYS A 5 -4.992 0.997 1.949 1.00 0.00 O ATOM 65 CB LYS A 5 -7.768 2.128 2.367 1.00 0.00 C ATOM 66 CG LYS A 5 -7.894 3.276 3.377 1.00 0.00 C ATOM 67 CD LYS A 5 -8.811 2.854 4.536 1.00 0.00 C ATOM 68 CE LYS A 5 -7.968 2.314 5.699 1.00 0.00 C ATOM 69 NZ LYS A 5 -6.882 1.442 5.168 1.00 0.00 N ATOM 0 H LYS A 5 -8.305 2.291 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.188 3.373 1.608 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.737 1.926 1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.459 1.216 2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.910 3.545 3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.298 4.161 2.886 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.404 3.705 4.870 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.511 2.090 4.198 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.540 3.141 6.265 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.598 1.749 6.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.398 0.970 5.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.291 0.725 4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.199 2.021 4.640 1.00 0.00 H new ATOM 83 N LEU A 6 -5.830 0.759 -0.128 1.00 0.00 N ATOM 84 CA LEU A 6 -4.951 -0.348 -0.478 1.00 0.00 C ATOM 85 C LEU A 6 -3.748 0.185 -1.244 1.00 0.00 C ATOM 86 O LEU A 6 -2.616 -0.241 -1.020 1.00 0.00 O ATOM 87 CB LEU A 6 -5.716 -1.361 -1.339 1.00 0.00 C ATOM 88 CG LEU A 6 -5.075 -2.755 -1.243 1.00 0.00 C ATOM 89 CD1 LEU A 6 -6.149 -3.821 -1.466 1.00 0.00 C ATOM 90 CD2 LEU A 6 -3.994 -2.900 -2.319 1.00 0.00 C ATOM 0 H LEU A 6 -6.475 1.036 -0.868 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.607 -0.844 0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.755 -1.411 -1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.723 -1.030 -2.378 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.627 -2.880 -0.257 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.698 -4.811 -1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.923 -3.722 -0.705 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.592 -3.690 -2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.541 -3.889 -2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.443 -2.775 -3.305 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.228 -2.139 -2.170 1.00 0.00 H new ATOM 102 N LYS A 7 -4.002 1.135 -2.140 1.00 0.00 N ATOM 103 CA LYS A 7 -2.928 1.729 -2.920 1.00 0.00 C ATOM 104 C LYS A 7 -2.013 2.532 -2.001 1.00 0.00 C ATOM 105 O LYS A 7 -0.827 2.703 -2.282 1.00 0.00 O ATOM 106 CB LYS A 7 -3.499 2.649 -4.013 1.00 0.00 C ATOM 107 CG LYS A 7 -3.699 1.871 -5.331 1.00 0.00 C ATOM 108 CD LYS A 7 -5.194 1.746 -5.635 1.00 0.00 C ATOM 109 CE LYS A 7 -5.759 3.111 -6.052 1.00 0.00 C ATOM 110 NZ LYS A 7 -6.969 3.414 -5.236 1.00 0.00 N ATOM 0 H LYS A 7 -4.931 1.504 -2.340 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.360 0.931 -3.398 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.450 3.067 -3.683 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.823 3.488 -4.179 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.194 2.385 -6.148 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.250 0.881 -5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.352 1.019 -6.431 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.723 1.377 -4.756 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.007 3.887 -5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.014 3.104 -7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.078 4.444 -5.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.810 3.017 -5.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.865 2.993 -4.291 1.00 0.00 H new ATOM 124 N SER A 8 -2.573 3.019 -0.896 1.00 0.00 N ATOM 125 CA SER A 8 -1.793 3.796 0.059 1.00 0.00 C ATOM 126 C SER A 8 -0.784 2.897 0.765 1.00 0.00 C ATOM 127 O SER A 8 0.193 3.373 1.341 1.00 0.00 O ATOM 128 CB SER A 8 -2.719 4.439 1.091 1.00 0.00 C ATOM 129 OG SER A 8 -3.484 5.460 0.464 1.00 0.00 O ATOM 0 H SER A 8 -3.553 2.891 -0.643 1.00 0.00 H new ATOM 0 HA SER A 8 -1.259 4.579 -0.479 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.379 3.687 1.523 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.134 4.858 1.910 1.00 0.00 H new ATOM 0 HG SER A 8 -4.303 5.073 0.091 1.00 0.00 H new ATOM 135 N LEU A 9 -1.034 1.592 0.713 1.00 0.00 N ATOM 136 CA LEU A 9 -0.146 0.623 1.348 1.00 0.00 C ATOM 137 C LEU A 9 0.995 0.246 0.410 1.00 0.00 C ATOM 138 O LEU A 9 2.130 0.050 0.845 1.00 0.00 O ATOM 139 CB LEU A 9 -0.935 -0.634 1.725 1.00 0.00 C ATOM 140 CG LEU A 9 -2.184 -0.237 2.517 1.00 0.00 C ATOM 141 CD1 LEU A 9 -3.041 -1.479 2.774 1.00 0.00 C ATOM 142 CD2 LEU A 9 -1.770 0.383 3.856 1.00 0.00 C ATOM 0 H LEU A 9 -1.840 1.182 0.240 1.00 0.00 H new ATOM 0 HA LEU A 9 0.273 1.075 2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.220 -1.180 0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.312 -1.302 2.320 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.759 0.491 1.944 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.930 -1.197 3.338 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.339 -1.919 1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.465 -2.207 3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.661 0.665 4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.193 -0.342 4.430 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.161 1.268 3.674 1.00 0.00 H new ATOM 154 N VAL A 10 0.686 0.145 -0.879 1.00 0.00 N ATOM 155 CA VAL A 10 1.696 -0.209 -1.872 1.00 0.00 C ATOM 156 C VAL A 10 2.412 1.043 -2.372 1.00 0.00 C ATOM 157 O VAL A 10 3.494 0.962 -2.954 1.00 0.00 O ATOM 158 CB VAL A 10 1.036 -0.939 -3.049 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.398 0.076 -4.003 1.00 0.00 C ATOM 160 CG2 VAL A 10 2.092 -1.749 -3.804 1.00 0.00 C ATOM 0 H VAL A 10 -0.248 0.302 -1.259 1.00 0.00 H new ATOM 0 HA VAL A 10 2.429 -0.868 -1.407 1.00 0.00 H new ATOM 0 HB VAL A 10 0.264 -1.607 -2.666 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.068 -0.451 -4.836 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.358 0.652 -3.469 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.166 0.750 -4.384 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.623 -2.268 -4.640 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.865 -1.078 -4.180 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.541 -2.479 -3.130 1.00 0.00 H new ATOM 170 N SER A 11 1.799 2.198 -2.138 1.00 0.00 N ATOM 171 CA SER A 11 2.383 3.465 -2.566 1.00 0.00 C ATOM 172 C SER A 11 3.657 3.760 -1.780 1.00 0.00 C ATOM 173 O SER A 11 4.253 4.826 -1.927 1.00 0.00 O ATOM 174 CB SER A 11 1.379 4.599 -2.359 1.00 0.00 C ATOM 175 OG SER A 11 0.341 4.489 -3.326 1.00 0.00 O ATOM 0 H SER A 11 0.903 2.284 -1.657 1.00 0.00 H new ATOM 0 HA SER A 11 2.632 3.390 -3.625 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.962 4.552 -1.353 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.878 5.564 -2.452 1.00 0.00 H new ATOM 0 HG SER A 11 -0.150 3.653 -3.185 1.00 0.00 H new ATOM 181 N ASP A 12 4.067 2.807 -0.947 1.00 0.00 N ATOM 182 CA ASP A 12 5.273 2.971 -0.139 1.00 0.00 C ATOM 183 C ASP A 12 6.209 1.781 -0.333 1.00 0.00 C ATOM 184 O ASP A 12 7.311 1.750 0.212 1.00 0.00 O ATOM 185 CB ASP A 12 4.896 3.092 1.341 1.00 0.00 C ATOM 186 CG ASP A 12 6.042 3.726 2.123 1.00 0.00 C ATOM 187 OD1 ASP A 12 7.172 3.613 1.677 1.00 0.00 O ATOM 188 OD2 ASP A 12 5.773 4.316 3.156 1.00 0.00 O ATOM 0 H ASP A 12 3.585 1.918 -0.814 1.00 0.00 H new ATOM 0 HA ASP A 12 5.785 3.879 -0.458 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.995 3.696 1.447 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.669 2.107 1.748 1.00 0.00 H new ATOM 193 N ASP A 13 5.760 0.806 -1.116 1.00 0.00 N ATOM 194 CA ASP A 13 6.563 -0.382 -1.379 1.00 0.00 C ATOM 195 C ASP A 13 7.076 -0.987 -0.077 1.00 0.00 C ATOM 196 O ASP A 13 8.245 -1.361 0.027 1.00 0.00 O ATOM 197 CB ASP A 13 7.749 -0.021 -2.277 1.00 0.00 C ATOM 198 CG ASP A 13 7.278 0.853 -3.435 1.00 0.00 C ATOM 199 OD1 ASP A 13 6.083 1.071 -3.540 1.00 0.00 O ATOM 200 OD2 ASP A 13 8.121 1.291 -4.201 1.00 0.00 O ATOM 0 H ASP A 13 4.850 0.814 -1.577 1.00 0.00 H new ATOM 0 HA ASP A 13 5.934 -1.116 -1.882 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.507 0.506 -1.698 1.00 0.00 H new ATOM 0 HB3 ASP A 13 8.215 -0.929 -2.661 1.00 0.00 H new ATOM 205 N LYS A 14 6.197 -1.082 0.915 1.00 0.00 N ATOM 206 CA LYS A 14 6.575 -1.645 2.206 1.00 0.00 C ATOM 207 C LYS A 14 6.692 -3.163 2.110 1.00 0.00 C ATOM 208 O LYS A 14 7.376 -3.796 2.914 1.00 0.00 O ATOM 209 CB LYS A 14 5.532 -1.275 3.262 1.00 0.00 C ATOM 210 CG LYS A 14 6.126 -1.469 4.660 1.00 0.00 C ATOM 211 CD LYS A 14 5.011 -1.389 5.706 1.00 0.00 C ATOM 212 CE LYS A 14 5.622 -1.172 7.092 1.00 0.00 C ATOM 213 NZ LYS A 14 6.076 0.241 7.218 1.00 0.00 N ATOM 0 H LYS A 14 5.225 -0.779 0.851 1.00 0.00 H new ATOM 0 HA LYS A 14 7.542 -1.234 2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.217 -0.240 3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.644 -1.896 3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.628 -2.434 4.722 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.878 -0.705 4.856 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.331 -0.572 5.465 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.423 -2.307 5.696 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.888 -1.400 7.865 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.462 -1.850 7.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.172 0.487 8.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.995 0.354 6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.378 0.871 6.773 1.00 0.00 H new ATOM 227 N LYS A 15 6.020 -3.739 1.119 1.00 0.00 N ATOM 228 CA LYS A 15 6.052 -5.184 0.923 1.00 0.00 C ATOM 229 C LYS A 15 5.547 -5.904 2.170 1.00 0.00 C ATOM 230 O LYS A 15 5.841 -7.080 2.313 1.00 0.00 O ATOM 231 CB LYS A 15 7.487 -5.634 0.604 1.00 0.00 C ATOM 232 CG LYS A 15 7.469 -6.741 -0.458 1.00 0.00 C ATOM 233 CD LYS A 15 7.389 -6.116 -1.855 1.00 0.00 C ATOM 234 CE LYS A 15 7.454 -7.218 -2.913 1.00 0.00 C ATOM 235 NZ LYS A 15 7.729 -6.609 -4.246 1.00 0.00 N ATOM 236 OXT LYS A 15 4.871 -5.269 2.964 1.00 0.00 O ATOM 0 H LYS A 15 5.450 -3.231 0.443 1.00 0.00 H new ATOM 0 HA LYS A 15 5.400 -5.438 0.087 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.071 -4.786 0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.973 -5.996 1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.367 -7.353 -0.374 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.617 -7.401 -0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.463 -5.551 -1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.209 -5.412 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.235 -7.935 -2.660 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.513 -7.768 -2.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.774 -7.357 -4.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.969 -5.942 -4.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.637 -6.103 -4.216 1.00 0.00 H new TER 250 LYS A 15