USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.231 X(o=-0.23,f=-0.21) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.0614) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0994) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.634 8.719 -5.639 1.00 15.00 N ATOM 2 CA ARG A 1 2.608 8.721 -4.510 1.00 15.00 C ATOM 3 C ARG A 1 1.876 8.513 -3.179 1.00 15.00 C ATOM 4 O ARG A 1 2.041 9.270 -2.243 1.00 15.00 O ATOM 5 CB ARG A 1 3.263 10.105 -4.555 1.00 15.00 C ATOM 6 CG ARG A 1 4.681 9.988 -5.082 1.00 15.00 C ATOM 7 CD ARG A 1 4.766 10.585 -6.470 1.00 15.00 C ATOM 8 NE ARG A 1 5.290 9.493 -7.338 1.00 15.00 N ATOM 9 CZ ARG A 1 6.472 9.600 -7.880 1.00 15.00 C ATOM 10 NH1 ARG A 1 7.465 10.092 -7.190 1.00 15.00 N ATOM 11 NH2 ARG A 1 6.662 9.215 -9.111 1.00 15.00 N ATOM 0 H1 ARG A 1 2.142 8.861 -6.536 1.00 15.00 H new ATOM 0 H2 ARG A 1 1.134 7.807 -5.665 1.00 15.00 H new ATOM 0 H3 ARG A 1 0.946 9.487 -5.505 1.00 15.00 H new ATOM 0 HA ARG A 1 3.343 7.920 -4.595 1.00 15.00 H new ATOM 0 HB2 ARG A 1 2.682 10.771 -5.193 1.00 15.00 H new ATOM 0 HB3 ARG A 1 3.271 10.546 -3.558 1.00 15.00 H new ATOM 0 HG2 ARG A 1 5.371 10.502 -4.413 1.00 15.00 H new ATOM 0 HG3 ARG A 1 4.983 8.941 -5.108 1.00 15.00 H new ATOM 0 HD2 ARG A 1 3.788 10.924 -6.812 1.00 15.00 H new ATOM 0 HD3 ARG A 1 5.428 11.451 -6.486 1.00 15.00 H new ATOM 0 HE ARG A 1 4.724 8.661 -7.509 1.00 15.00 H new ATOM 0 HH11 ARG A 1 7.317 10.393 -6.227 1.00 15.00 H new ATOM 0 HH12 ARG A 1 8.389 10.175 -7.614 1.00 15.00 H new ATOM 0 HH21 ARG A 1 5.887 8.830 -9.650 1.00 15.00 H new ATOM 0 HH22 ARG A 1 7.586 9.299 -9.535 1.00 15.00 H new ATOM 27 N GLN A 2 1.069 7.488 -3.090 1.00 15.00 N ATOM 28 CA GLN A 2 0.329 7.225 -1.821 1.00 15.00 C ATOM 29 C GLN A 2 0.873 5.969 -1.143 1.00 15.00 C ATOM 30 O GLN A 2 1.149 5.964 0.036 1.00 15.00 O ATOM 31 CB GLN A 2 -1.125 7.023 -2.243 1.00 15.00 C ATOM 32 CG GLN A 2 -2.046 7.724 -1.244 1.00 15.00 C ATOM 33 CD GLN A 2 -1.847 9.237 -1.339 1.00 15.00 C ATOM 34 OE1 GLN A 2 -2.178 9.844 -2.339 1.00 15.00 O ATOM 35 NE2 GLN A 2 -1.314 9.877 -0.334 1.00 15.00 N ATOM 0 H GLN A 2 0.891 6.822 -3.842 1.00 15.00 H new ATOM 0 HA GLN A 2 0.434 8.041 -1.106 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -1.284 7.424 -3.244 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -1.359 5.959 -2.285 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -3.085 7.470 -1.452 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -1.830 7.381 -0.232 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -1.036 9.368 0.505 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -1.175 10.886 -0.388 1.00 15.00 H new ATOM 44 N ILE A 3 1.058 4.920 -1.895 1.00 15.00 N ATOM 45 CA ILE A 3 1.609 3.660 -1.346 1.00 15.00 C ATOM 46 C ILE A 3 1.033 3.290 0.035 1.00 15.00 C ATOM 47 O ILE A 3 1.725 2.787 0.896 1.00 15.00 O ATOM 48 CB ILE A 3 3.110 3.919 -1.322 1.00 15.00 C ATOM 49 CG1 ILE A 3 3.805 2.613 -1.646 1.00 15.00 C ATOM 50 CG2 ILE A 3 3.586 4.459 0.038 1.00 15.00 C ATOM 51 CD1 ILE A 3 3.451 1.582 -0.575 1.00 15.00 C ATOM 0 H ILE A 3 0.843 4.888 -2.892 1.00 15.00 H new ATOM 0 HA ILE A 3 1.343 2.791 -1.948 1.00 15.00 H new ATOM 0 HB ILE A 3 3.354 4.685 -2.058 1.00 15.00 H new ATOM 0 HG12 ILE A 3 3.497 2.256 -2.629 1.00 15.00 H new ATOM 0 HG13 ILE A 3 4.884 2.760 -1.685 1.00 15.00 H new ATOM 0 HG21 ILE A 3 4.662 4.628 0.006 1.00 15.00 H new ATOM 0 HG22 ILE A 3 3.077 5.398 0.255 1.00 15.00 H new ATOM 0 HG23 ILE A 3 3.356 3.734 0.818 1.00 15.00 H new ATOM 0 HD11 ILE A 3 3.947 0.638 -0.800 1.00 15.00 H new ATOM 0 HD12 ILE A 3 3.781 1.942 0.400 1.00 15.00 H new ATOM 0 HD13 ILE A 3 2.372 1.430 -0.559 1.00 15.00 H new ATOM 63 N LYS A 4 -0.230 3.514 0.249 1.00 15.00 N ATOM 64 CA LYS A 4 -0.832 3.148 1.554 1.00 15.00 C ATOM 65 C LYS A 4 -1.822 2.004 1.355 1.00 15.00 C ATOM 66 O LYS A 4 -1.771 1.000 2.037 1.00 15.00 O ATOM 67 CB LYS A 4 -1.517 4.417 2.024 1.00 15.00 C ATOM 68 CG LYS A 4 -0.478 5.525 2.068 1.00 15.00 C ATOM 69 CD LYS A 4 -0.576 6.282 3.391 1.00 15.00 C ATOM 70 CE LYS A 4 -1.394 7.561 3.194 1.00 15.00 C ATOM 71 NZ LYS A 4 -2.279 7.640 4.389 1.00 15.00 N ATOM 0 H LYS A 4 -0.871 3.935 -0.424 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.105 2.799 2.287 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.330 4.684 1.348 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -1.958 4.269 3.010 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.521 5.103 1.954 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.631 6.211 1.235 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.044 5.652 4.148 1.00 15.00 H new ATOM 0 HD3 LYS A 4 0.421 6.529 3.755 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -0.748 8.436 3.123 1.00 15.00 H new ATOM 0 HE3 LYS A 4 -1.976 7.519 2.274 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 -2.872 8.492 4.326 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -2.887 6.797 4.427 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -1.697 7.686 5.250 1.00 15.00 H new ATOM 85 N ILE A 5 -2.686 2.128 0.389 1.00 15.00 N ATOM 86 CA ILE A 5 -3.644 1.022 0.102 1.00 15.00 C ATOM 87 C ILE A 5 -2.858 -0.111 -0.556 1.00 15.00 C ATOM 88 O ILE A 5 -3.302 -1.240 -0.643 1.00 15.00 O ATOM 89 CB ILE A 5 -4.670 1.612 -0.871 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.187 2.954 -0.343 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.843 0.644 -1.024 1.00 15.00 C ATOM 92 CD1 ILE A 5 -5.445 2.857 1.163 1.00 15.00 C ATOM 0 H ILE A 5 -2.772 2.946 -0.215 1.00 15.00 H new ATOM 0 HA ILE A 5 -4.140 0.630 0.990 1.00 15.00 H new ATOM 0 HB ILE A 5 -4.192 1.769 -1.838 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.459 3.739 -0.546 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -6.106 3.229 -0.861 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.573 1.064 -1.716 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.481 -0.308 -1.412 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -6.313 0.485 -0.053 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -5.812 3.815 1.532 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -6.189 2.084 1.356 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -4.517 2.603 1.675 1.00 15.00 H new ATOM 104 N TRP A 6 -1.673 0.204 -1.000 1.00 15.00 N ATOM 105 CA TRP A 6 -0.789 -0.803 -1.641 1.00 15.00 C ATOM 106 C TRP A 6 -0.007 -1.514 -0.567 1.00 15.00 C ATOM 107 O TRP A 6 -0.050 -2.719 -0.415 1.00 15.00 O ATOM 108 CB TRP A 6 0.168 0.022 -2.496 1.00 15.00 C ATOM 109 CG TRP A 6 -0.569 0.614 -3.625 1.00 15.00 C ATOM 110 CD1 TRP A 6 -0.605 0.083 -4.841 1.00 15.00 C ATOM 111 CD2 TRP A 6 -1.363 1.825 -3.671 1.00 15.00 C ATOM 112 NE1 TRP A 6 -1.381 0.875 -5.659 1.00 15.00 N ATOM 113 CE2 TRP A 6 -1.873 1.970 -4.979 1.00 15.00 C ATOM 114 CE3 TRP A 6 -1.686 2.799 -2.716 1.00 15.00 C ATOM 115 CZ2 TRP A 6 -2.681 3.044 -5.332 1.00 15.00 C ATOM 116 CZ3 TRP A 6 -2.503 3.888 -3.065 1.00 15.00 C ATOM 117 CH2 TRP A 6 -2.999 4.010 -4.373 1.00 15.00 C ATOM 0 H TRP A 6 -1.273 1.141 -0.943 1.00 15.00 H new ATOM 0 HA TRP A 6 -1.337 -1.545 -2.221 1.00 15.00 H new ATOM 0 HB2 TRP A 6 0.625 0.808 -1.894 1.00 15.00 H new ATOM 0 HB3 TRP A 6 0.977 -0.608 -2.866 1.00 15.00 H new ATOM 0 HD1 TRP A 6 -0.105 -0.826 -5.142 1.00 15.00 H new ATOM 0 HE1 TRP A 6 -1.568 0.677 -6.642 1.00 15.00 H new ATOM 0 HE3 TRP A 6 -1.306 2.712 -1.709 1.00 15.00 H new ATOM 0 HZ2 TRP A 6 -3.060 3.132 -6.339 1.00 15.00 H new ATOM 0 HZ3 TRP A 6 -2.750 4.634 -2.324 1.00 15.00 H new ATOM 0 HH2 TRP A 6 -3.625 4.849 -4.638 1.00 15.00 H new ATOM 128 N PHE A 7 0.689 -0.739 0.196 1.00 15.00 N ATOM 129 CA PHE A 7 1.489 -1.293 1.326 1.00 15.00 C ATOM 130 C PHE A 7 0.605 -2.215 2.168 1.00 15.00 C ATOM 131 O PHE A 7 1.078 -3.053 2.909 1.00 15.00 O ATOM 132 CB PHE A 7 1.901 -0.064 2.143 1.00 15.00 C ATOM 133 CG PHE A 7 2.599 -0.499 3.408 1.00 15.00 C ATOM 134 CD1 PHE A 7 1.851 -0.779 4.559 1.00 15.00 C ATOM 135 CD2 PHE A 7 3.992 -0.623 3.430 1.00 15.00 C ATOM 136 CE1 PHE A 7 2.499 -1.181 5.733 1.00 15.00 C ATOM 137 CE2 PHE A 7 4.640 -1.027 4.604 1.00 15.00 C ATOM 138 CZ PHE A 7 3.893 -1.306 5.756 1.00 15.00 C ATOM 0 H PHE A 7 0.744 0.274 0.090 1.00 15.00 H new ATOM 0 HA PHE A 7 2.349 -1.874 0.994 1.00 15.00 H new ATOM 0 HB2 PHE A 7 2.562 0.571 1.553 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.022 0.532 2.389 1.00 15.00 H new ATOM 0 HD1 PHE A 7 0.775 -0.685 4.541 1.00 15.00 H new ATOM 0 HD2 PHE A 7 4.568 -0.407 2.542 1.00 15.00 H new ATOM 0 HE1 PHE A 7 1.923 -1.395 6.621 1.00 15.00 H new ATOM 0 HE2 PHE A 7 5.716 -1.123 4.621 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.393 -1.617 6.661 1.00 15.00 H new ATOM 148 N ARG A 8 -0.683 -2.041 2.059 1.00 15.00 N ATOM 149 CA ARG A 8 -1.632 -2.858 2.837 1.00 15.00 C ATOM 150 C ARG A 8 -2.096 -4.079 2.035 1.00 15.00 C ATOM 151 O ARG A 8 -2.598 -5.039 2.586 1.00 15.00 O ATOM 152 CB ARG A 8 -2.774 -1.890 3.066 1.00 15.00 C ATOM 153 CG ARG A 8 -3.489 -2.245 4.357 1.00 15.00 C ATOM 154 CD ARG A 8 -2.532 -1.951 5.510 1.00 15.00 C ATOM 155 NE ARG A 8 -3.224 -0.927 6.344 1.00 15.00 N ATOM 156 CZ ARG A 8 -2.580 -0.332 7.311 1.00 15.00 C ATOM 157 NH1 ARG A 8 -1.498 0.349 7.051 1.00 15.00 N ATOM 158 NH2 ARG A 8 -3.018 -0.420 8.537 1.00 15.00 N ATOM 0 H ARG A 8 -1.118 -1.350 1.448 1.00 15.00 H new ATOM 0 HA ARG A 8 -1.210 -3.263 3.757 1.00 15.00 H new ATOM 0 HB2 ARG A 8 -2.395 -0.869 3.117 1.00 15.00 H new ATOM 0 HB3 ARG A 8 -3.471 -1.929 2.229 1.00 15.00 H new ATOM 0 HG2 ARG A 8 -4.404 -1.662 4.461 1.00 15.00 H new ATOM 0 HG3 ARG A 8 -3.779 -3.296 4.358 1.00 15.00 H new ATOM 0 HD2 ARG A 8 -2.322 -2.852 6.087 1.00 15.00 H new ATOM 0 HD3 ARG A 8 -1.576 -1.578 5.142 1.00 15.00 H new ATOM 0 HE ARG A 8 -4.199 -0.692 6.159 1.00 15.00 H new ATOM 0 HH11 ARG A 8 -1.156 0.416 6.092 1.00 15.00 H new ATOM 0 HH12 ARG A 8 -0.994 0.814 7.806 1.00 15.00 H new ATOM 0 HH21 ARG A 8 -3.863 -0.954 8.739 1.00 15.00 H new ATOM 0 HH22 ARG A 8 -2.515 0.045 9.293 1.00 15.00 H new ATOM 172 N LYS A 9 -1.941 -4.046 0.738 1.00 15.00 N ATOM 173 CA LYS A 9 -2.382 -5.202 -0.097 1.00 15.00 C ATOM 174 C LYS A 9 -1.233 -6.196 -0.295 1.00 15.00 C ATOM 175 O LYS A 9 -1.366 -7.371 -0.015 1.00 15.00 O ATOM 176 CB LYS A 9 -2.797 -4.587 -1.435 1.00 15.00 C ATOM 177 CG LYS A 9 -4.298 -4.302 -1.423 1.00 15.00 C ATOM 178 CD LYS A 9 -5.073 -5.620 -1.508 1.00 15.00 C ATOM 179 CE LYS A 9 -6.571 -5.343 -1.362 1.00 15.00 C ATOM 180 NZ LYS A 9 -7.010 -4.887 -2.710 1.00 15.00 N ATOM 0 H LYS A 9 -1.529 -3.270 0.221 1.00 15.00 H new ATOM 0 HA LYS A 9 -3.196 -5.757 0.370 1.00 15.00 H new ATOM 0 HB2 LYS A 9 -2.243 -3.665 -1.611 1.00 15.00 H new ATOM 0 HB3 LYS A 9 -2.552 -5.267 -2.251 1.00 15.00 H new ATOM 0 HG2 LYS A 9 -4.569 -3.767 -0.513 1.00 15.00 H new ATOM 0 HG3 LYS A 9 -4.563 -3.658 -2.262 1.00 15.00 H new ATOM 0 HD2 LYS A 9 -4.874 -6.110 -2.461 1.00 15.00 H new ATOM 0 HD3 LYS A 9 -4.740 -6.301 -0.724 1.00 15.00 H new ATOM 0 HE2 LYS A 9 -7.110 -6.239 -1.053 1.00 15.00 H new ATOM 0 HE3 LYS A 9 -6.760 -4.581 -0.606 1.00 15.00 H new ATOM 0 HZ1 LYS A 9 -7.580 -4.022 -2.615 1.00 15.00 H new ATOM 0 HZ2 LYS A 9 -6.176 -4.689 -3.298 1.00 15.00 H new ATOM 0 HZ3 LYS A 9 -7.582 -5.631 -3.159 1.00 15.00 H new ATOM 194 N TRP A 10 -0.110 -5.736 -0.780 1.00 15.00 N ATOM 195 CA TRP A 10 1.038 -6.649 -1.002 1.00 15.00 C ATOM 196 C TRP A 10 1.915 -6.691 0.263 1.00 15.00 C ATOM 197 O TRP A 10 1.484 -7.125 1.314 1.00 15.00 O ATOM 198 CB TRP A 10 1.794 -6.021 -2.182 1.00 15.00 C ATOM 199 CG TRP A 10 0.844 -5.512 -3.215 1.00 15.00 C ATOM 200 CD1 TRP A 10 1.018 -4.373 -3.911 1.00 15.00 C ATOM 201 CD2 TRP A 10 -0.413 -6.083 -3.674 1.00 15.00 C ATOM 202 NE1 TRP A 10 -0.049 -4.214 -4.775 1.00 15.00 N ATOM 203 CE2 TRP A 10 -0.956 -5.241 -4.666 1.00 15.00 C ATOM 204 CE3 TRP A 10 -1.120 -7.235 -3.332 1.00 15.00 C ATOM 205 CZ2 TRP A 10 -2.165 -5.535 -5.298 1.00 15.00 C ATOM 206 CZ3 TRP A 10 -2.339 -7.543 -3.959 1.00 15.00 C ATOM 207 CH2 TRP A 10 -2.860 -6.692 -4.943 1.00 15.00 C ATOM 0 H TRP A 10 0.058 -4.762 -1.032 1.00 15.00 H new ATOM 0 HA TRP A 10 0.741 -7.677 -1.211 1.00 15.00 H new ATOM 0 HB2 TRP A 10 2.420 -5.204 -1.824 1.00 15.00 H new ATOM 0 HB3 TRP A 10 2.459 -6.761 -2.627 1.00 15.00 H new ATOM 0 HD1 TRP A 10 1.853 -3.696 -3.811 1.00 15.00 H new ATOM 0 HE1 TRP A 10 -0.151 -3.428 -5.417 1.00 15.00 H new ATOM 0 HE3 TRP A 10 -0.726 -7.898 -2.576 1.00 15.00 H new ATOM 0 HZ2 TRP A 10 -2.559 -4.873 -6.055 1.00 15.00 H new ATOM 0 HZ3 TRP A 10 -2.876 -8.438 -3.682 1.00 15.00 H new ATOM 0 HH2 TRP A 10 -3.796 -6.931 -5.425 1.00 15.00 H new ATOM 218 N LYS A 11 3.133 -6.224 0.170 1.00 15.00 N ATOM 219 CA LYS A 11 4.047 -6.202 1.341 1.00 15.00 C ATOM 220 C LYS A 11 5.127 -5.180 1.032 1.00 15.00 C ATOM 221 O LYS A 11 6.295 -5.377 1.307 1.00 15.00 O ATOM 222 CB LYS A 11 4.640 -7.609 1.454 1.00 15.00 C ATOM 223 CG LYS A 11 5.257 -8.015 0.117 1.00 15.00 C ATOM 224 CD LYS A 11 4.213 -8.767 -0.705 1.00 15.00 C ATOM 225 CE LYS A 11 4.298 -8.330 -2.169 1.00 15.00 C ATOM 226 NZ LYS A 11 5.549 -8.954 -2.684 1.00 15.00 N ATOM 0 H LYS A 11 3.537 -5.850 -0.689 1.00 15.00 H new ATOM 0 HA LYS A 11 3.555 -5.936 2.276 1.00 15.00 H new ATOM 0 HB2 LYS A 11 5.397 -7.633 2.238 1.00 15.00 H new ATOM 0 HB3 LYS A 11 3.864 -8.320 1.738 1.00 15.00 H new ATOM 0 HG2 LYS A 11 5.597 -7.132 -0.424 1.00 15.00 H new ATOM 0 HG3 LYS A 11 6.131 -8.645 0.282 1.00 15.00 H new ATOM 0 HD2 LYS A 11 4.378 -9.841 -0.626 1.00 15.00 H new ATOM 0 HD3 LYS A 11 3.215 -8.568 -0.313 1.00 15.00 H new ATOM 0 HE2 LYS A 11 3.428 -8.666 -2.733 1.00 15.00 H new ATOM 0 HE3 LYS A 11 4.334 -7.244 -2.256 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 5.600 -8.829 -3.715 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 6.372 -8.500 -2.239 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 5.549 -9.969 -2.457 1.00 15.00 H new ATOM 240 N LYS A 12 4.726 -4.100 0.408 1.00 15.00 N ATOM 241 CA LYS A 12 5.682 -3.038 -0.004 1.00 15.00 C ATOM 242 C LYS A 12 6.806 -2.857 1.026 1.00 15.00 C ATOM 243 O LYS A 12 6.534 -2.303 2.079 1.00 15.00 O ATOM 244 CB LYS A 12 4.841 -1.769 -0.101 1.00 15.00 C ATOM 245 CG LYS A 12 3.911 -1.862 -1.314 1.00 15.00 C ATOM 246 CD LYS A 12 4.745 -1.858 -2.597 1.00 15.00 C ATOM 247 CE LYS A 12 3.971 -1.148 -3.710 1.00 15.00 C ATOM 248 NZ LYS A 12 4.938 -1.034 -4.838 1.00 15.00 N ATOM 249 OXT LYS A 12 7.915 -3.275 0.741 1.00 15.00 O ATOM 0 H LYS A 12 3.754 -3.910 0.164 1.00 15.00 H new ATOM 0 HA LYS A 12 6.173 -3.289 -0.944 1.00 15.00 H new ATOM 0 HB2 LYS A 12 4.256 -1.638 0.809 1.00 15.00 H new ATOM 0 HB3 LYS A 12 5.489 -0.897 -0.192 1.00 15.00 H new ATOM 0 HG2 LYS A 12 3.313 -2.772 -1.259 1.00 15.00 H new ATOM 0 HG3 LYS A 12 3.215 -1.023 -1.317 1.00 15.00 H new ATOM 0 HD2 LYS A 12 5.696 -1.354 -2.423 1.00 15.00 H new ATOM 0 HD3 LYS A 12 4.976 -2.880 -2.896 1.00 15.00 H new ATOM 0 HE2 LYS A 12 3.089 -1.717 -4.002 1.00 15.00 H new ATOM 0 HE3 LYS A 12 3.625 -0.167 -3.386 1.00 15.00 H new ATOM 0 HZ1 LYS A 12 4.480 -0.557 -5.641 1.00 15.00 H new ATOM 0 HZ2 LYS A 12 5.764 -0.482 -4.532 1.00 15.00 H new ATOM 0 HZ3 LYS A 12 5.245 -1.984 -5.129 1.00 15.00 H new TER 263 LYS A 12