USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 149:sc= -1.4 (180deg=-3.54!) USER MOD Single : A 7 LYS NZ :NH3+ -161:sc= -0.0596 (180deg=-0.863) USER MOD Single : A 8 SER OG : rot 88:sc= 0.673 USER MOD Single : A 11 SER OG : rot 160:sc= -1.34 USER MOD Single : A 14 LYS NZ :NH3+ -168:sc=-0.000551 (180deg=-0.244) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.406 3.390 1.823 1.00 0.00 N ATOM 2 CA GLY A 1 -13.143 2.662 0.752 1.00 0.00 C ATOM 3 C GLY A 1 -12.553 1.266 0.586 1.00 0.00 C ATOM 4 O GLY A 1 -13.019 0.307 1.202 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.809 4.342 1.936 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.492 2.869 2.719 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.402 3.467 1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.201 2.593 1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.076 3.211 -0.187 1.00 0.00 H new ATOM 10 N LEU A 2 -11.526 1.158 -0.250 1.00 0.00 N ATOM 11 CA LEU A 2 -10.880 -0.128 -0.489 1.00 0.00 C ATOM 12 C LEU A 2 -9.525 0.073 -1.155 1.00 0.00 C ATOM 13 O LEU A 2 -8.499 0.159 -0.480 1.00 0.00 O ATOM 14 CB LEU A 2 -11.779 -1.005 -1.374 1.00 0.00 C ATOM 15 CG LEU A 2 -11.395 -2.487 -1.241 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.253 -3.313 -2.199 1.00 0.00 C ATOM 17 CD2 LEU A 2 -9.917 -2.694 -1.597 1.00 0.00 C ATOM 0 H LEU A 2 -11.125 1.939 -0.770 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.724 -0.627 0.468 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.822 -0.868 -1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.689 -0.693 -2.414 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.561 -2.802 -0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.986 -4.366 -2.110 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.306 -3.183 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.080 -2.980 -3.222 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.663 -3.749 -1.497 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.742 -2.374 -2.624 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.295 -2.106 -0.923 1.00 0.00 H new ATOM 29 N PHE A 3 -9.523 0.135 -2.480 1.00 0.00 N ATOM 30 CA PHE A 3 -8.284 0.311 -3.212 1.00 0.00 C ATOM 31 C PHE A 3 -7.617 1.618 -2.806 1.00 0.00 C ATOM 32 O PHE A 3 -6.395 1.747 -2.870 1.00 0.00 O ATOM 33 CB PHE A 3 -8.558 0.290 -4.718 1.00 0.00 C ATOM 34 CG PHE A 3 -8.347 -1.113 -5.240 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.047 -1.600 -5.420 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.447 -1.922 -5.543 1.00 0.00 C ATOM 37 CE1 PHE A 3 -6.848 -2.898 -5.905 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.248 -3.221 -6.027 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.948 -3.708 -6.209 1.00 0.00 C ATOM 0 H PHE A 3 -10.358 0.066 -3.062 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.608 -0.510 -2.971 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.578 0.616 -4.919 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.894 0.986 -5.231 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.198 -0.975 -5.185 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -10.449 -1.545 -5.404 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.845 -3.274 -6.045 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.097 -3.847 -6.260 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.794 -4.709 -6.584 1.00 0.00 H new ATOM 49 N ASP A 4 -8.425 2.579 -2.373 1.00 0.00 N ATOM 50 CA ASP A 4 -7.891 3.862 -1.942 1.00 0.00 C ATOM 51 C ASP A 4 -6.973 3.658 -0.745 1.00 0.00 C ATOM 52 O ASP A 4 -5.928 4.300 -0.633 1.00 0.00 O ATOM 53 CB ASP A 4 -9.031 4.811 -1.569 1.00 0.00 C ATOM 54 CG ASP A 4 -10.030 4.903 -2.717 1.00 0.00 C ATOM 55 OD1 ASP A 4 -10.210 3.909 -3.402 1.00 0.00 O ATOM 56 OD2 ASP A 4 -10.601 5.966 -2.896 1.00 0.00 O ATOM 0 H ASP A 4 -9.440 2.495 -2.312 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.323 4.303 -2.761 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.531 4.455 -0.668 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.633 5.800 -1.343 1.00 0.00 H new ATOM 61 N LYS A 5 -7.363 2.743 0.138 1.00 0.00 N ATOM 62 CA LYS A 5 -6.557 2.441 1.314 1.00 0.00 C ATOM 63 C LYS A 5 -5.504 1.404 0.952 1.00 0.00 C ATOM 64 O LYS A 5 -4.534 1.198 1.682 1.00 0.00 O ATOM 65 CB LYS A 5 -7.447 1.910 2.441 1.00 0.00 C ATOM 66 CG LYS A 5 -6.705 2.029 3.777 1.00 0.00 C ATOM 67 CD LYS A 5 -7.544 1.403 4.901 1.00 0.00 C ATOM 68 CE LYS A 5 -8.539 2.430 5.453 1.00 0.00 C ATOM 69 NZ LYS A 5 -9.626 2.655 4.460 1.00 0.00 N ATOM 0 H LYS A 5 -8.225 2.203 0.062 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.066 3.352 1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.379 2.474 2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.711 0.870 2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.739 1.529 3.712 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.507 3.077 4.000 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.080 0.533 4.523 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.891 1.052 5.700 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.960 2.075 6.394 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.028 3.369 5.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.509 2.887 4.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.365 3.442 3.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.764 1.793 3.895 1.00 0.00 H new ATOM 83 N LEU A 6 -5.707 0.764 -0.193 1.00 0.00 N ATOM 84 CA LEU A 6 -4.780 -0.248 -0.681 1.00 0.00 C ATOM 85 C LEU A 6 -3.675 0.415 -1.491 1.00 0.00 C ATOM 86 O LEU A 6 -2.501 0.068 -1.368 1.00 0.00 O ATOM 87 CB LEU A 6 -5.539 -1.251 -1.558 1.00 0.00 C ATOM 88 CG LEU A 6 -4.849 -2.619 -1.549 1.00 0.00 C ATOM 89 CD1 LEU A 6 -5.824 -3.675 -2.076 1.00 0.00 C ATOM 90 CD2 LEU A 6 -3.609 -2.583 -2.450 1.00 0.00 C ATOM 0 H LEU A 6 -6.508 0.929 -0.802 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.334 -0.772 0.165 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.563 -1.353 -1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.597 -0.875 -2.580 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.547 -2.865 -0.531 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.340 -4.651 -2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.707 -3.706 -1.438 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.121 -3.421 -3.094 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.123 -3.559 -2.439 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.907 -2.337 -3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.914 -1.828 -2.083 1.00 0.00 H new ATOM 102 N LYS A 7 -4.062 1.381 -2.318 1.00 0.00 N ATOM 103 CA LYS A 7 -3.096 2.094 -3.142 1.00 0.00 C ATOM 104 C LYS A 7 -2.138 2.887 -2.255 1.00 0.00 C ATOM 105 O LYS A 7 -0.998 3.150 -2.637 1.00 0.00 O ATOM 106 CB LYS A 7 -3.821 3.041 -4.113 1.00 0.00 C ATOM 107 CG LYS A 7 -3.779 2.472 -5.537 1.00 0.00 C ATOM 108 CD LYS A 7 -4.643 1.208 -5.618 1.00 0.00 C ATOM 109 CE LYS A 7 -4.260 0.406 -6.863 1.00 0.00 C ATOM 110 NZ LYS A 7 -3.936 1.341 -7.978 1.00 0.00 N ATOM 0 H LYS A 7 -5.029 1.685 -2.434 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.525 1.368 -3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.856 3.175 -3.797 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.351 4.024 -4.092 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.140 3.216 -6.246 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.751 2.239 -5.815 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.502 0.601 -4.724 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.698 1.478 -5.657 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.402 -0.231 -6.648 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.081 -0.251 -7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.992 0.833 -8.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.616 2.128 -7.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.974 1.715 -7.849 1.00 0.00 H new ATOM 124 N SER A 8 -2.610 3.263 -1.068 1.00 0.00 N ATOM 125 CA SER A 8 -1.786 4.023 -0.136 1.00 0.00 C ATOM 126 C SER A 8 -0.862 3.090 0.640 1.00 0.00 C ATOM 127 O SER A 8 0.141 3.522 1.207 1.00 0.00 O ATOM 128 CB SER A 8 -2.674 4.792 0.843 1.00 0.00 C ATOM 129 OG SER A 8 -3.477 5.715 0.119 1.00 0.00 O ATOM 0 H SER A 8 -3.551 3.055 -0.733 1.00 0.00 H new ATOM 0 HA SER A 8 -1.181 4.728 -0.706 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.306 4.100 1.400 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.060 5.320 1.572 1.00 0.00 H new ATOM 0 HG SER A 8 -4.304 5.274 -0.168 1.00 0.00 H new ATOM 135 N LEU A 9 -1.208 1.806 0.659 1.00 0.00 N ATOM 136 CA LEU A 9 -0.406 0.815 1.365 1.00 0.00 C ATOM 137 C LEU A 9 0.715 0.315 0.458 1.00 0.00 C ATOM 138 O LEU A 9 1.851 0.134 0.895 1.00 0.00 O ATOM 139 CB LEU A 9 -1.319 -0.344 1.822 1.00 0.00 C ATOM 140 CG LEU A 9 -0.743 -1.707 1.411 1.00 0.00 C ATOM 141 CD1 LEU A 9 0.614 -1.939 2.098 1.00 0.00 C ATOM 142 CD2 LEU A 9 -1.724 -2.809 1.826 1.00 0.00 C ATOM 0 H LEU A 9 -2.035 1.430 0.195 1.00 0.00 H new ATOM 0 HA LEU A 9 0.052 1.263 2.247 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.439 -0.310 2.905 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.311 -0.221 1.388 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.597 -1.726 0.331 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.012 -2.909 1.799 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.310 -1.154 1.803 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.482 -1.919 3.180 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.323 -3.781 1.538 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.867 -2.781 2.906 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.681 -2.650 1.329 1.00 0.00 H new ATOM 154 N VAL A 10 0.382 0.096 -0.808 1.00 0.00 N ATOM 155 CA VAL A 10 1.362 -0.381 -1.776 1.00 0.00 C ATOM 156 C VAL A 10 2.288 0.753 -2.200 1.00 0.00 C ATOM 157 O VAL A 10 3.394 0.517 -2.689 1.00 0.00 O ATOM 158 CB VAL A 10 0.643 -0.951 -3.002 1.00 0.00 C ATOM 159 CG1 VAL A 10 0.055 0.193 -3.835 1.00 0.00 C ATOM 160 CG2 VAL A 10 1.639 -1.744 -3.852 1.00 0.00 C ATOM 0 H VAL A 10 -0.554 0.240 -1.187 1.00 0.00 H new ATOM 0 HA VAL A 10 1.961 -1.164 -1.311 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.163 -1.608 -2.676 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.456 -0.217 -4.706 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.655 0.756 -3.230 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.857 0.854 -4.162 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.129 -2.151 -4.725 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.445 -1.086 -4.176 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.053 -2.561 -3.260 1.00 0.00 H new ATOM 170 N SER A 11 1.826 1.983 -2.010 1.00 0.00 N ATOM 171 CA SER A 11 2.617 3.153 -2.375 1.00 0.00 C ATOM 172 C SER A 11 3.863 3.255 -1.500 1.00 0.00 C ATOM 173 O SER A 11 4.627 4.215 -1.601 1.00 0.00 O ATOM 174 CB SER A 11 1.778 4.420 -2.216 1.00 0.00 C ATOM 175 OG SER A 11 1.173 4.422 -0.929 1.00 0.00 O ATOM 0 H SER A 11 0.913 2.196 -1.608 1.00 0.00 H new ATOM 0 HA SER A 11 2.925 3.048 -3.415 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.405 5.303 -2.338 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.013 4.463 -2.991 1.00 0.00 H new ATOM 0 HG SER A 11 0.910 5.336 -0.693 1.00 0.00 H new ATOM 181 N ASP A 12 4.063 2.260 -0.642 1.00 0.00 N ATOM 182 CA ASP A 12 5.221 2.250 0.245 1.00 0.00 C ATOM 183 C ASP A 12 6.464 1.774 -0.500 1.00 0.00 C ATOM 184 O ASP A 12 7.539 2.357 -0.369 1.00 0.00 O ATOM 185 CB ASP A 12 4.957 1.331 1.438 1.00 0.00 C ATOM 186 CG ASP A 12 4.552 -0.055 0.950 1.00 0.00 C ATOM 187 OD1 ASP A 12 4.021 -0.146 -0.144 1.00 0.00 O ATOM 188 OD2 ASP A 12 4.781 -1.008 1.678 1.00 0.00 O ATOM 0 H ASP A 12 3.444 1.456 -0.542 1.00 0.00 H new ATOM 0 HA ASP A 12 5.391 3.267 0.600 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.851 1.260 2.058 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.168 1.750 2.063 1.00 0.00 H new ATOM 193 N ASP A 13 6.308 0.710 -1.281 1.00 0.00 N ATOM 194 CA ASP A 13 7.426 0.163 -2.042 1.00 0.00 C ATOM 195 C ASP A 13 7.678 0.993 -3.297 1.00 0.00 C ATOM 196 O ASP A 13 7.855 0.449 -4.387 1.00 0.00 O ATOM 197 CB ASP A 13 7.129 -1.285 -2.437 1.00 0.00 C ATOM 198 CG ASP A 13 5.784 -1.367 -3.149 1.00 0.00 C ATOM 199 OD1 ASP A 13 5.676 -0.823 -4.235 1.00 0.00 O ATOM 200 OD2 ASP A 13 4.879 -1.972 -2.596 1.00 0.00 O ATOM 0 H ASP A 13 5.426 0.213 -1.403 1.00 0.00 H new ATOM 0 HA ASP A 13 8.317 0.194 -1.415 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.918 -1.662 -3.088 1.00 0.00 H new ATOM 0 HB3 ASP A 13 7.119 -1.918 -1.549 1.00 0.00 H new ATOM 205 N LYS A 14 7.693 2.312 -3.136 1.00 0.00 N ATOM 206 CA LYS A 14 7.924 3.206 -4.264 1.00 0.00 C ATOM 207 C LYS A 14 9.324 2.997 -4.834 1.00 0.00 C ATOM 208 O LYS A 14 10.311 2.999 -4.099 1.00 0.00 O ATOM 209 CB LYS A 14 7.762 4.663 -3.822 1.00 0.00 C ATOM 210 CG LYS A 14 8.771 4.977 -2.714 1.00 0.00 C ATOM 211 CD LYS A 14 8.375 6.282 -2.020 1.00 0.00 C ATOM 212 CE LYS A 14 9.546 6.786 -1.173 1.00 0.00 C ATOM 213 NZ LYS A 14 9.896 5.760 -0.150 1.00 0.00 N ATOM 0 H LYS A 14 7.549 2.783 -2.243 1.00 0.00 H new ATOM 0 HA LYS A 14 7.190 2.980 -5.038 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.917 5.330 -4.670 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.747 4.834 -3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.799 4.162 -1.991 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.773 5.065 -3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.100 7.032 -2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.500 6.120 -1.390 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.408 6.990 -1.809 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.280 7.724 -0.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.545 6.174 0.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.031 5.438 0.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.357 4.951 -0.613 1.00 0.00 H new ATOM 227 N LYS A 15 9.400 2.812 -6.148 1.00 0.00 N ATOM 228 CA LYS A 15 10.684 2.599 -6.807 1.00 0.00 C ATOM 229 C LYS A 15 11.524 1.592 -6.027 1.00 0.00 C ATOM 230 O LYS A 15 12.406 2.021 -5.302 1.00 0.00 O ATOM 231 CB LYS A 15 11.446 3.923 -6.917 1.00 0.00 C ATOM 232 CG LYS A 15 10.634 4.919 -7.757 1.00 0.00 C ATOM 233 CD LYS A 15 11.576 5.943 -8.397 1.00 0.00 C ATOM 234 CE LYS A 15 12.311 6.720 -7.302 1.00 0.00 C ATOM 235 NZ LYS A 15 13.133 7.795 -7.926 1.00 0.00 N ATOM 236 OXT LYS A 15 11.272 0.406 -6.167 1.00 0.00 O ATOM 0 H LYS A 15 8.594 2.805 -6.774 1.00 0.00 H new ATOM 0 HA LYS A 15 10.496 2.206 -7.806 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.627 4.333 -5.923 1.00 0.00 H new ATOM 0 HB3 LYS A 15 12.421 3.756 -7.375 1.00 0.00 H new ATOM 0 HG2 LYS A 15 10.078 4.389 -8.530 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.902 5.427 -7.129 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.294 5.438 -9.043 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.010 6.630 -9.026 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.594 7.153 -6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.948 6.047 -6.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.633 8.324 -7.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.826 7.370 -8.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.514 8.442 -8.455 1.00 0.00 H new TER 250 LYS A 15