USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 139 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 ARG N :NH3+ -169:sc= -0.0276 (180deg=-0.168) USER MOD Single : A 2 GLN : amide:sc= -0.978 K(o=-0.98,f=-2.5!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.199 7.197 -5.442 1.00 15.00 N ATOM 2 CA ARG A 1 2.876 7.997 -4.381 1.00 15.00 C ATOM 3 C ARG A 1 2.185 7.781 -3.032 1.00 15.00 C ATOM 4 O ARG A 1 2.802 7.860 -1.988 1.00 15.00 O ATOM 5 CB ARG A 1 2.736 9.452 -4.830 1.00 15.00 C ATOM 6 CG ARG A 1 3.711 10.328 -4.047 1.00 15.00 C ATOM 7 CD ARG A 1 5.123 10.089 -4.563 1.00 15.00 C ATOM 8 NE ARG A 1 5.207 10.854 -5.838 1.00 15.00 N ATOM 9 CZ ARG A 1 6.364 11.037 -6.414 1.00 15.00 C ATOM 10 NH1 ARG A 1 7.137 10.017 -6.666 1.00 15.00 N ATOM 11 NH2 ARG A 1 6.747 12.242 -6.739 1.00 15.00 N ATOM 0 H1 ARG A 1 2.780 7.202 -6.305 1.00 15.00 H new ATOM 0 H2 ARG A 1 2.076 6.218 -5.113 1.00 15.00 H new ATOM 0 H3 ARG A 1 1.268 7.612 -5.649 1.00 15.00 H new ATOM 0 HA ARG A 1 3.920 7.710 -4.251 1.00 15.00 H new ATOM 0 HB2 ARG A 1 2.936 9.534 -5.898 1.00 15.00 H new ATOM 0 HB3 ARG A 1 1.714 9.795 -4.670 1.00 15.00 H new ATOM 0 HG2 ARG A 1 3.444 11.379 -4.157 1.00 15.00 H new ATOM 0 HG3 ARG A 1 3.655 10.095 -2.984 1.00 15.00 H new ATOM 0 HD2 ARG A 1 5.868 10.435 -3.846 1.00 15.00 H new ATOM 0 HD3 ARG A 1 5.308 9.027 -4.728 1.00 15.00 H new ATOM 0 HE ARG A 1 4.361 11.235 -6.261 1.00 15.00 H new ATOM 0 HH11 ARG A 1 6.838 9.075 -6.413 1.00 15.00 H new ATOM 0 HH12 ARG A 1 8.041 10.161 -7.116 1.00 15.00 H new ATOM 0 HH21 ARG A 1 6.142 13.040 -6.543 1.00 15.00 H new ATOM 0 HH22 ARG A 1 7.651 12.386 -7.189 1.00 15.00 H new ATOM 27 N GLN A 2 0.907 7.508 -3.047 1.00 15.00 N ATOM 28 CA GLN A 2 0.175 7.286 -1.765 1.00 15.00 C ATOM 29 C GLN A 2 0.750 6.076 -1.031 1.00 15.00 C ATOM 30 O GLN A 2 0.954 6.106 0.163 1.00 15.00 O ATOM 31 CB GLN A 2 -1.273 7.024 -2.174 1.00 15.00 C ATOM 32 CG GLN A 2 -1.995 8.357 -2.353 1.00 15.00 C ATOM 33 CD GLN A 2 -1.429 9.086 -3.572 1.00 15.00 C ATOM 34 OE1 GLN A 2 -1.330 8.520 -4.641 1.00 15.00 O ATOM 35 NE2 GLN A 2 -1.048 10.328 -3.452 1.00 15.00 N ATOM 0 H GLN A 2 0.339 7.429 -3.890 1.00 15.00 H new ATOM 0 HA GLN A 2 0.260 8.138 -1.090 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -1.303 6.453 -3.102 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -1.775 6.424 -1.415 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -3.064 8.189 -2.481 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -1.874 8.971 -1.461 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -1.132 10.803 -2.553 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -0.666 10.824 -4.257 1.00 15.00 H new ATOM 44 N ILE A 3 1.033 5.024 -1.751 1.00 15.00 N ATOM 45 CA ILE A 3 1.618 3.805 -1.147 1.00 15.00 C ATOM 46 C ILE A 3 1.026 3.468 0.236 1.00 15.00 C ATOM 47 O ILE A 3 1.724 3.057 1.141 1.00 15.00 O ATOM 48 CB ILE A 3 3.111 4.116 -1.103 1.00 15.00 C ATOM 49 CG1 ILE A 3 3.860 2.821 -1.353 1.00 15.00 C ATOM 50 CG2 ILE A 3 3.537 4.733 0.239 1.00 15.00 C ATOM 51 CD1 ILE A 3 3.511 1.821 -0.250 1.00 15.00 C ATOM 0 H ILE A 3 0.877 4.963 -2.757 1.00 15.00 H new ATOM 0 HA ILE A 3 1.396 2.906 -1.723 1.00 15.00 H new ATOM 0 HB ILE A 3 3.345 4.856 -1.869 1.00 15.00 H new ATOM 0 HG12 ILE A 3 3.592 2.414 -2.328 1.00 15.00 H new ATOM 0 HG13 ILE A 3 4.934 3.005 -1.368 1.00 15.00 H new ATOM 0 HG21 ILE A 3 4.608 4.937 0.222 1.00 15.00 H new ATOM 0 HG22 ILE A 3 2.993 5.664 0.401 1.00 15.00 H new ATOM 0 HG23 ILE A 3 3.313 4.037 1.047 1.00 15.00 H new ATOM 0 HD11 ILE A 3 4.046 0.887 -0.423 1.00 15.00 H new ATOM 0 HD12 ILE A 3 3.800 2.231 0.718 1.00 15.00 H new ATOM 0 HD13 ILE A 3 2.438 1.631 -0.257 1.00 15.00 H new ATOM 63 N LYS A 4 -0.256 3.607 0.399 1.00 15.00 N ATOM 64 CA LYS A 4 -0.875 3.261 1.701 1.00 15.00 C ATOM 65 C LYS A 4 -1.838 2.096 1.495 1.00 15.00 C ATOM 66 O LYS A 4 -1.814 1.120 2.219 1.00 15.00 O ATOM 67 CB LYS A 4 -1.591 4.527 2.140 1.00 15.00 C ATOM 68 CG LYS A 4 -0.552 5.618 2.358 1.00 15.00 C ATOM 69 CD LYS A 4 -0.778 6.295 3.715 1.00 15.00 C ATOM 70 CE LYS A 4 0.483 6.168 4.572 1.00 15.00 C ATOM 71 NZ LYS A 4 0.541 7.432 5.360 1.00 15.00 N ATOM 0 H LYS A 4 -0.902 3.946 -0.314 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.158 2.944 2.459 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.312 4.836 1.383 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -2.150 4.347 3.058 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.450 5.190 2.318 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.615 6.357 1.559 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.027 7.346 3.571 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -1.624 5.835 4.225 1.00 15.00 H new ATOM 0 HE2 LYS A 4 0.430 5.297 5.226 1.00 15.00 H new ATOM 0 HE3 LYS A 4 1.371 6.048 3.952 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 1.381 7.420 5.974 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.597 8.243 4.712 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.314 7.516 5.945 1.00 15.00 H new ATOM 85 N ILE A 5 -2.643 2.166 0.473 1.00 15.00 N ATOM 86 CA ILE A 5 -3.560 1.034 0.173 1.00 15.00 C ATOM 87 C ILE A 5 -2.697 -0.095 -0.383 1.00 15.00 C ATOM 88 O ILE A 5 -2.927 -1.264 -0.144 1.00 15.00 O ATOM 89 CB ILE A 5 -4.519 1.555 -0.899 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.226 2.811 -0.395 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.558 0.483 -1.226 1.00 15.00 C ATOM 92 CD1 ILE A 5 -5.699 3.636 -1.590 1.00 15.00 C ATOM 0 H ILE A 5 -2.705 2.958 -0.167 1.00 15.00 H new ATOM 0 HA ILE A 5 -4.116 0.672 1.038 1.00 15.00 H new ATOM 0 HB ILE A 5 -3.951 1.796 -1.798 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -6.075 2.538 0.232 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.549 3.400 0.224 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.239 0.858 -1.990 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.055 -0.411 -1.595 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -6.122 0.236 -0.326 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -6.205 4.534 -1.235 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -4.841 3.920 -2.199 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -6.390 3.044 -2.190 1.00 15.00 H new ATOM 104 N TRP A 6 -1.674 0.282 -1.101 1.00 15.00 N ATOM 105 CA TRP A 6 -0.723 -0.707 -1.676 1.00 15.00 C ATOM 106 C TRP A 6 -0.041 -1.437 -0.544 1.00 15.00 C ATOM 107 O TRP A 6 -0.099 -2.643 -0.416 1.00 15.00 O ATOM 108 CB TRP A 6 0.315 0.137 -2.413 1.00 15.00 C ATOM 109 CG TRP A 6 -0.291 0.748 -3.611 1.00 15.00 C ATOM 110 CD1 TRP A 6 -0.240 0.203 -4.820 1.00 15.00 C ATOM 111 CD2 TRP A 6 -1.016 1.995 -3.742 1.00 15.00 C ATOM 112 NE1 TRP A 6 -0.899 1.019 -5.714 1.00 15.00 N ATOM 113 CE2 TRP A 6 -1.398 2.145 -5.094 1.00 15.00 C ATOM 114 CE3 TRP A 6 -1.379 2.996 -2.831 1.00 15.00 C ATOM 115 CZ2 TRP A 6 -2.118 3.250 -5.529 1.00 15.00 C ATOM 116 CZ3 TRP A 6 -2.105 4.116 -3.264 1.00 15.00 C ATOM 117 CH2 TRP A 6 -2.476 4.243 -4.613 1.00 15.00 C ATOM 0 H TRP A 6 -1.455 1.255 -1.316 1.00 15.00 H new ATOM 0 HA TRP A 6 -1.211 -1.435 -2.324 1.00 15.00 H new ATOM 0 HB2 TRP A 6 0.699 0.915 -1.753 1.00 15.00 H new ATOM 0 HB3 TRP A 6 1.163 -0.484 -2.701 1.00 15.00 H new ATOM 0 HD1 TRP A 6 0.242 -0.732 -5.065 1.00 15.00 H new ATOM 0 HE1 TRP A 6 -1.004 0.816 -6.708 1.00 15.00 H new ATOM 0 HE3 TRP A 6 -1.099 2.905 -1.792 1.00 15.00 H new ATOM 0 HZ2 TRP A 6 -2.399 3.341 -6.568 1.00 15.00 H new ATOM 0 HZ3 TRP A 6 -2.380 4.884 -2.557 1.00 15.00 H new ATOM 0 HH2 TRP A 6 -3.036 5.106 -4.941 1.00 15.00 H new ATOM 128 N PHE A 7 0.586 -0.675 0.291 1.00 15.00 N ATOM 129 CA PHE A 7 1.284 -1.250 1.477 1.00 15.00 C ATOM 130 C PHE A 7 0.323 -2.177 2.227 1.00 15.00 C ATOM 131 O PHE A 7 0.727 -3.016 3.009 1.00 15.00 O ATOM 132 CB PHE A 7 1.635 -0.033 2.340 1.00 15.00 C ATOM 133 CG PHE A 7 2.136 -0.491 3.689 1.00 15.00 C ATOM 134 CD1 PHE A 7 3.489 -0.800 3.865 1.00 15.00 C ATOM 135 CD2 PHE A 7 1.245 -0.607 4.764 1.00 15.00 C ATOM 136 CE1 PHE A 7 3.953 -1.225 5.115 1.00 15.00 C ATOM 137 CE2 PHE A 7 1.710 -1.031 6.014 1.00 15.00 C ATOM 138 CZ PHE A 7 3.063 -1.340 6.190 1.00 15.00 C ATOM 0 H PHE A 7 0.650 0.340 0.208 1.00 15.00 H new ATOM 0 HA PHE A 7 2.166 -1.834 1.215 1.00 15.00 H new ATOM 0 HB2 PHE A 7 2.397 0.569 1.844 1.00 15.00 H new ATOM 0 HB3 PHE A 7 0.758 0.602 2.464 1.00 15.00 H new ATOM 0 HD1 PHE A 7 4.176 -0.711 3.036 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.200 -0.369 4.628 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.997 -1.464 5.251 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.024 -1.120 6.843 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.421 -1.667 7.155 1.00 15.00 H new ATOM 148 N ARG A 8 -0.948 -2.005 1.999 1.00 15.00 N ATOM 149 CA ARG A 8 -1.965 -2.828 2.683 1.00 15.00 C ATOM 150 C ARG A 8 -2.307 -4.082 1.869 1.00 15.00 C ATOM 151 O ARG A 8 -2.904 -5.012 2.373 1.00 15.00 O ATOM 152 CB ARG A 8 -3.148 -1.883 2.753 1.00 15.00 C ATOM 153 CG ARG A 8 -4.010 -2.236 3.955 1.00 15.00 C ATOM 154 CD ARG A 8 -3.203 -1.932 5.214 1.00 15.00 C ATOM 155 NE ARG A 8 -4.019 -0.946 5.974 1.00 15.00 N ATOM 156 CZ ARG A 8 -4.079 -1.016 7.277 1.00 15.00 C ATOM 157 NH1 ARG A 8 -3.051 -0.659 7.997 1.00 15.00 N ATOM 158 NH2 ARG A 8 -5.166 -1.445 7.858 1.00 15.00 N ATOM 0 H ARG A 8 -1.326 -1.312 1.353 1.00 15.00 H new ATOM 0 HA ARG A 8 -1.642 -3.201 3.655 1.00 15.00 H new ATOM 0 HB2 ARG A 8 -2.800 -0.853 2.832 1.00 15.00 H new ATOM 0 HB3 ARG A 8 -3.736 -1.951 1.838 1.00 15.00 H new ATOM 0 HG2 ARG A 8 -4.934 -1.658 3.945 1.00 15.00 H new ATOM 0 HG3 ARG A 8 -4.292 -3.289 3.927 1.00 15.00 H new ATOM 0 HD2 ARG A 8 -3.032 -2.835 5.799 1.00 15.00 H new ATOM 0 HD3 ARG A 8 -2.224 -1.523 4.965 1.00 15.00 H new ATOM 0 HE ARG A 8 -4.531 -0.216 5.478 1.00 15.00 H new ATOM 0 HH11 ARG A 8 -2.201 -0.325 7.542 1.00 15.00 H new ATOM 0 HH12 ARG A 8 -3.097 -0.713 9.014 1.00 15.00 H new ATOM 0 HH21 ARG A 8 -5.969 -1.726 7.295 1.00 15.00 H new ATOM 0 HH22 ARG A 8 -5.213 -1.500 8.875 1.00 15.00 H new ATOM 172 N LYS A 9 -1.939 -4.113 0.614 1.00 15.00 N ATOM 173 CA LYS A 9 -2.252 -5.306 -0.225 1.00 15.00 C ATOM 174 C LYS A 9 -1.076 -6.287 -0.219 1.00 15.00 C ATOM 175 O LYS A 9 -1.152 -7.356 0.356 1.00 15.00 O ATOM 176 CB LYS A 9 -2.478 -4.752 -1.632 1.00 15.00 C ATOM 177 CG LYS A 9 -3.919 -4.256 -1.764 1.00 15.00 C ATOM 178 CD LYS A 9 -4.873 -5.452 -1.781 1.00 15.00 C ATOM 179 CE LYS A 9 -6.296 -4.966 -2.064 1.00 15.00 C ATOM 180 NZ LYS A 9 -6.913 -6.040 -2.892 1.00 15.00 N ATOM 0 H LYS A 9 -1.437 -3.365 0.136 1.00 15.00 H new ATOM 0 HA LYS A 9 -3.120 -5.852 0.145 1.00 15.00 H new ATOM 0 HB2 LYS A 9 -1.783 -3.936 -1.828 1.00 15.00 H new ATOM 0 HB3 LYS A 9 -2.280 -5.525 -2.374 1.00 15.00 H new ATOM 0 HG2 LYS A 9 -4.164 -3.594 -0.933 1.00 15.00 H new ATOM 0 HG3 LYS A 9 -4.032 -3.675 -2.679 1.00 15.00 H new ATOM 0 HD2 LYS A 9 -4.563 -6.167 -2.543 1.00 15.00 H new ATOM 0 HD3 LYS A 9 -4.839 -5.972 -0.824 1.00 15.00 H new ATOM 0 HE2 LYS A 9 -6.852 -4.812 -1.139 1.00 15.00 H new ATOM 0 HE3 LYS A 9 -6.290 -4.014 -2.594 1.00 15.00 H new ATOM 0 HZ1 LYS A 9 -7.892 -5.778 -3.127 1.00 15.00 H new ATOM 0 HZ2 LYS A 9 -6.367 -6.159 -3.769 1.00 15.00 H new ATOM 0 HZ3 LYS A 9 -6.912 -6.933 -2.359 1.00 15.00 H new ATOM 194 N TRP A 10 0.007 -5.935 -0.858 1.00 15.00 N ATOM 195 CA TRP A 10 1.183 -6.840 -0.897 1.00 15.00 C ATOM 196 C TRP A 10 2.060 -6.602 0.347 1.00 15.00 C ATOM 197 O TRP A 10 1.658 -6.879 1.460 1.00 15.00 O ATOM 198 CB TRP A 10 1.922 -6.445 -2.185 1.00 15.00 C ATOM 199 CG TRP A 10 0.960 -6.225 -3.306 1.00 15.00 C ATOM 200 CD1 TRP A 10 1.089 -5.264 -4.239 1.00 15.00 C ATOM 201 CD2 TRP A 10 -0.264 -6.944 -3.625 1.00 15.00 C ATOM 202 NE1 TRP A 10 0.023 -5.352 -5.115 1.00 15.00 N ATOM 203 CE2 TRP A 10 -0.835 -6.371 -4.780 1.00 15.00 C ATOM 204 CE3 TRP A 10 -0.920 -8.024 -3.035 1.00 15.00 C ATOM 205 CZ2 TRP A 10 -2.023 -6.855 -5.330 1.00 15.00 C ATOM 206 CZ3 TRP A 10 -2.117 -8.521 -3.578 1.00 15.00 C ATOM 207 CH2 TRP A 10 -2.668 -7.936 -4.726 1.00 15.00 C ATOM 0 H TRP A 10 0.125 -5.053 -1.357 1.00 15.00 H new ATOM 0 HA TRP A 10 0.916 -7.897 -0.892 1.00 15.00 H new ATOM 0 HB2 TRP A 10 2.500 -5.537 -2.013 1.00 15.00 H new ATOM 0 HB3 TRP A 10 2.631 -7.227 -2.457 1.00 15.00 H new ATOM 0 HD1 TRP A 10 1.892 -4.544 -4.294 1.00 15.00 H new ATOM 0 HE1 TRP A 10 -0.110 -4.734 -5.915 1.00 15.00 H new ATOM 0 HE3 TRP A 10 -0.503 -8.484 -2.151 1.00 15.00 H new ATOM 0 HZ2 TRP A 10 -2.440 -6.397 -6.215 1.00 15.00 H new ATOM 0 HZ3 TRP A 10 -2.614 -9.357 -3.109 1.00 15.00 H new ATOM 0 HH2 TRP A 10 -3.588 -8.320 -5.142 1.00 15.00 H new ATOM 218 N LYS A 11 3.240 -6.072 0.165 1.00 15.00 N ATOM 219 CA LYS A 11 4.142 -5.785 1.308 1.00 15.00 C ATOM 220 C LYS A 11 5.136 -4.740 0.828 1.00 15.00 C ATOM 221 O LYS A 11 6.315 -4.797 1.115 1.00 15.00 O ATOM 222 CB LYS A 11 4.851 -7.099 1.647 1.00 15.00 C ATOM 223 CG LYS A 11 5.357 -7.761 0.366 1.00 15.00 C ATOM 224 CD LYS A 11 4.350 -8.822 -0.074 1.00 15.00 C ATOM 225 CE LYS A 11 4.271 -8.855 -1.601 1.00 15.00 C ATOM 226 NZ LYS A 11 5.325 -9.824 -2.018 1.00 15.00 N ATOM 0 H LYS A 11 3.620 -5.823 -0.748 1.00 15.00 H new ATOM 0 HA LYS A 11 3.622 -5.413 2.191 1.00 15.00 H new ATOM 0 HB2 LYS A 11 5.685 -6.909 2.323 1.00 15.00 H new ATOM 0 HB3 LYS A 11 4.166 -7.769 2.167 1.00 15.00 H new ATOM 0 HG2 LYS A 11 5.485 -7.015 -0.418 1.00 15.00 H new ATOM 0 HG3 LYS A 11 6.333 -8.215 0.537 1.00 15.00 H new ATOM 0 HD2 LYS A 11 4.648 -9.799 0.306 1.00 15.00 H new ATOM 0 HD3 LYS A 11 3.368 -8.602 0.346 1.00 15.00 H new ATOM 0 HE2 LYS A 11 3.285 -9.174 -1.939 1.00 15.00 H new ATOM 0 HE3 LYS A 11 4.450 -7.868 -2.027 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 5.334 -9.902 -3.055 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 6.253 -9.491 -1.688 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 5.124 -10.756 -1.602 1.00 15.00 H new ATOM 240 N LYS A 12 4.645 -3.809 0.050 1.00 15.00 N ATOM 241 CA LYS A 12 5.505 -2.746 -0.535 1.00 15.00 C ATOM 242 C LYS A 12 6.641 -2.346 0.415 1.00 15.00 C ATOM 243 O LYS A 12 7.776 -2.312 -0.030 1.00 15.00 O ATOM 244 CB LYS A 12 4.563 -1.569 -0.766 1.00 15.00 C ATOM 245 CG LYS A 12 3.633 -1.878 -1.941 1.00 15.00 C ATOM 246 CD LYS A 12 4.449 -1.966 -3.232 1.00 15.00 C ATOM 247 CE LYS A 12 3.621 -1.424 -4.399 1.00 15.00 C ATOM 248 NZ LYS A 12 4.371 -1.827 -5.621 1.00 15.00 N ATOM 249 OXT LYS A 12 6.353 -2.081 1.571 1.00 15.00 O ATOM 0 H LYS A 12 3.660 -3.743 -0.208 1.00 15.00 H new ATOM 0 HA LYS A 12 5.989 -3.084 -1.451 1.00 15.00 H new ATOM 0 HB2 LYS A 12 3.978 -1.377 0.133 1.00 15.00 H new ATOM 0 HB3 LYS A 12 5.137 -0.666 -0.972 1.00 15.00 H new ATOM 0 HG2 LYS A 12 3.109 -2.817 -1.766 1.00 15.00 H new ATOM 0 HG3 LYS A 12 2.874 -1.101 -2.031 1.00 15.00 H new ATOM 0 HD2 LYS A 12 5.372 -1.394 -3.131 1.00 15.00 H new ATOM 0 HD3 LYS A 12 4.734 -3.000 -3.424 1.00 15.00 H new ATOM 0 HE2 LYS A 12 2.615 -1.843 -4.397 1.00 15.00 H new ATOM 0 HE3 LYS A 12 3.516 -0.341 -4.339 1.00 15.00 H new ATOM 0 HZ1 LYS A 12 3.865 -1.491 -6.465 1.00 15.00 H new ATOM 0 HZ2 LYS A 12 5.323 -1.408 -5.598 1.00 15.00 H new ATOM 0 HZ3 LYS A 12 4.449 -2.864 -5.654 1.00 15.00 H new TER 263 LYS A 12