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+ 177:sc= -1.52 (180deg=-1.52) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.28) 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 2.565 10.389 -4.696 1.00 15.00 N ATOM 2 CA ARG A 1 2.280 8.931 -4.565 1.00 15.00 C ATOM 3 C ARG A 1 1.567 8.649 -3.239 1.00 15.00 C ATOM 4 O ARG A 1 1.675 9.404 -2.293 1.00 15.00 O ATOM 5 CB ARG A 1 3.650 8.237 -4.604 1.00 15.00 C ATOM 6 CG ARG A 1 4.466 8.593 -3.368 1.00 15.00 C ATOM 7 CD ARG A 1 5.821 9.184 -3.775 1.00 15.00 C ATOM 8 NE ARG A 1 5.490 10.400 -4.560 1.00 15.00 N ATOM 9 CZ ARG A 1 6.128 11.517 -4.337 1.00 15.00 C ATOM 10 NH1 ARG A 1 7.432 11.525 -4.294 1.00 15.00 N ATOM 11 NH2 ARG A 1 5.461 12.624 -4.156 1.00 15.00 N ATOM 0 H1 ARG A 1 3.093 10.562 -5.575 1.00 15.00 H new ATOM 0 H2 ARG A 1 1.669 10.917 -4.721 1.00 15.00 H new ATOM 0 H3 ARG A 1 3.131 10.706 -3.883 1.00 15.00 H new ATOM 0 HA ARG A 1 1.628 8.570 -5.360 1.00 15.00 H new ATOM 0 HB2 ARG A 1 3.515 7.157 -4.659 1.00 15.00 H new ATOM 0 HB3 ARG A 1 4.190 8.537 -5.502 1.00 15.00 H new ATOM 0 HG2 ARG A 1 3.918 9.310 -2.757 1.00 15.00 H new ATOM 0 HG3 ARG A 1 4.619 7.704 -2.756 1.00 15.00 H new ATOM 0 HD2 ARG A 1 6.423 9.431 -2.900 1.00 15.00 H new ATOM 0 HD3 ARG A 1 6.398 8.476 -4.369 1.00 15.00 H new ATOM 0 HE ARG A 1 4.763 10.363 -5.275 1.00 15.00 H new ATOM 0 HH11 ARG A 1 7.952 10.659 -4.435 1.00 15.00 H new ATOM 0 HH12 ARG A 1 7.931 12.397 -4.120 1.00 15.00 H new ATOM 0 HH21 ARG A 1 4.442 12.616 -4.189 1.00 15.00 H new ATOM 0 HH22 ARG A 1 5.959 13.497 -3.982 1.00 15.00 H new ATOM 27 N GLN A 2 0.840 7.565 -3.163 1.00 15.00 N ATOM 28 CA GLN A 2 0.122 7.234 -1.899 1.00 15.00 C ATOM 29 C GLN A 2 0.703 5.965 -1.280 1.00 15.00 C ATOM 30 O GLN A 2 0.977 5.914 -0.101 1.00 15.00 O ATOM 31 CB GLN A 2 -1.334 7.015 -2.312 1.00 15.00 C ATOM 32 CG GLN A 2 -2.189 8.184 -1.817 1.00 15.00 C ATOM 33 CD GLN A 2 -1.773 9.465 -2.540 1.00 15.00 C ATOM 34 OE1 GLN A 2 -1.655 9.483 -3.749 1.00 15.00 O ATOM 35 NE2 GLN A 2 -1.546 10.546 -1.845 1.00 15.00 N ATOM 0 H GLN A 2 0.713 6.895 -3.922 1.00 15.00 H new ATOM 0 HA GLN A 2 0.216 8.022 -1.152 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -1.406 6.932 -3.396 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -1.704 6.078 -1.895 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -3.244 7.978 -1.998 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -2.068 8.306 -0.741 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -1.645 10.530 -0.830 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -1.269 11.407 -2.317 1.00 15.00 H new ATOM 44 N ILE A 3 0.916 4.955 -2.080 1.00 15.00 N ATOM 45 CA ILE A 3 1.501 3.685 -1.587 1.00 15.00 C ATOM 46 C ILE A 3 1.024 3.310 -0.171 1.00 15.00 C ATOM 47 O ILE A 3 1.775 2.807 0.640 1.00 15.00 O ATOM 48 CB ILE A 3 3.003 3.940 -1.660 1.00 15.00 C ATOM 49 CG1 ILE A 3 3.676 2.633 -2.034 1.00 15.00 C ATOM 50 CG2 ILE A 3 3.561 4.474 -0.333 1.00 15.00 C ATOM 51 CD1 ILE A 3 3.375 1.587 -0.959 1.00 15.00 C ATOM 0 H ILE A 3 0.702 4.962 -3.077 1.00 15.00 H new ATOM 0 HA ILE A 3 1.192 2.825 -2.181 1.00 15.00 H new ATOM 0 HB ILE A 3 3.203 4.706 -2.409 1.00 15.00 H new ATOM 0 HG12 ILE A 3 3.316 2.289 -3.004 1.00 15.00 H new ATOM 0 HG13 ILE A 3 4.752 2.778 -2.126 1.00 15.00 H new ATOM 0 HG21 ILE A 3 4.634 4.641 -0.430 1.00 15.00 H new ATOM 0 HG22 ILE A 3 3.068 5.414 -0.083 1.00 15.00 H new ATOM 0 HG23 ILE A 3 3.378 3.747 0.458 1.00 15.00 H new ATOM 0 HD11 ILE A 3 3.856 0.645 -1.223 1.00 15.00 H new ATOM 0 HD12 ILE A 3 3.756 1.933 0.002 1.00 15.00 H new ATOM 0 HD13 ILE A 3 2.298 1.437 -0.889 1.00 15.00 H new ATOM 63 N LYS A 4 -0.224 3.523 0.123 1.00 15.00 N ATOM 64 CA LYS A 4 -0.736 3.146 1.463 1.00 15.00 C ATOM 65 C LYS A 4 -1.778 2.045 1.303 1.00 15.00 C ATOM 66 O LYS A 4 -1.757 1.051 2.002 1.00 15.00 O ATOM 67 CB LYS A 4 -1.329 4.425 2.025 1.00 15.00 C ATOM 68 CG LYS A 4 -0.197 5.413 2.266 1.00 15.00 C ATOM 69 CD LYS A 4 -0.246 5.923 3.710 1.00 15.00 C ATOM 70 CE LYS A 4 0.918 5.326 4.503 1.00 15.00 C ATOM 71 NZ LYS A 4 0.465 5.345 5.922 1.00 15.00 N ATOM 0 H LYS A 4 -0.910 3.941 -0.505 1.00 15.00 H new ATOM 0 HA LYS A 4 0.029 2.753 2.133 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.056 4.844 1.329 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -1.859 4.221 2.955 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.763 4.933 2.073 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.280 6.250 1.573 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -0.189 7.011 3.724 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -1.194 5.647 4.172 1.00 15.00 H new ATOM 0 HE2 LYS A 4 1.141 4.311 4.173 1.00 15.00 H new ATOM 0 HE3 LYS A 4 1.828 5.912 4.371 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 1.211 4.950 6.530 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.266 6.324 6.210 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.399 4.774 6.018 1.00 15.00 H new ATOM 85 N ILE A 5 -2.651 2.185 0.346 1.00 15.00 N ATOM 86 CA ILE A 5 -3.652 1.113 0.092 1.00 15.00 C ATOM 87 C ILE A 5 -2.921 -0.042 -0.599 1.00 15.00 C ATOM 88 O ILE A 5 -3.403 -1.153 -0.685 1.00 15.00 O ATOM 89 CB ILE A 5 -4.694 1.737 -0.841 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.131 3.105 -0.304 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.912 0.818 -0.935 1.00 15.00 C ATOM 92 CD1 ILE A 5 -5.350 3.025 1.208 1.00 15.00 C ATOM 0 H ILE A 5 -2.715 2.995 -0.271 1.00 15.00 H new ATOM 0 HA ILE A 5 -4.129 0.734 0.996 1.00 15.00 H new ATOM 0 HB ILE A 5 -4.252 1.865 -1.829 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -4.372 3.854 -0.531 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -6.050 3.422 -0.797 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.653 1.263 -1.599 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.607 -0.151 -1.329 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -6.346 0.686 0.056 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -5.660 4.000 1.583 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -6.125 2.290 1.425 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -4.421 2.728 1.695 1.00 15.00 H new ATOM 104 N TRP A 6 -1.738 0.244 -1.072 1.00 15.00 N ATOM 105 CA TRP A 6 -0.898 -0.778 -1.749 1.00 15.00 C ATOM 106 C TRP A 6 -0.065 -1.486 -0.709 1.00 15.00 C ATOM 107 O TRP A 6 -0.112 -2.689 -0.541 1.00 15.00 O ATOM 108 CB TRP A 6 0.022 0.034 -2.657 1.00 15.00 C ATOM 109 CG TRP A 6 -0.762 0.622 -3.757 1.00 15.00 C ATOM 110 CD1 TRP A 6 -0.847 0.089 -4.970 1.00 15.00 C ATOM 111 CD2 TRP A 6 -1.559 1.833 -3.774 1.00 15.00 C ATOM 112 NE1 TRP A 6 -1.656 0.878 -5.758 1.00 15.00 N ATOM 113 CE2 TRP A 6 -2.121 1.973 -5.062 1.00 15.00 C ATOM 114 CE3 TRP A 6 -1.846 2.808 -2.810 1.00 15.00 C ATOM 115 CZ2 TRP A 6 -2.945 3.047 -5.385 1.00 15.00 C ATOM 116 CZ3 TRP A 6 -2.676 3.895 -3.128 1.00 15.00 C ATOM 117 CH2 TRP A 6 -3.226 4.013 -4.415 1.00 15.00 C ATOM 0 H TRP A 6 -1.311 1.168 -1.014 1.00 15.00 H new ATOM 0 HA TRP A 6 -1.481 -1.521 -2.293 1.00 15.00 H new ATOM 0 HB2 TRP A 6 0.512 0.822 -2.085 1.00 15.00 H new ATOM 0 HB3 TRP A 6 0.809 -0.604 -3.059 1.00 15.00 H new ATOM 0 HD1 TRP A 6 -0.359 -0.820 -5.289 1.00 15.00 H new ATOM 0 HE1 TRP A 6 -1.882 0.677 -6.732 1.00 15.00 H new ATOM 0 HE3 TRP A 6 -1.427 2.723 -1.818 1.00 15.00 H new ATOM 0 HZ2 TRP A 6 -3.364 3.133 -6.377 1.00 15.00 H new ATOM 0 HZ3 TRP A 6 -2.892 4.643 -2.380 1.00 15.00 H new ATOM 0 HH2 TRP A 6 -3.866 4.850 -4.655 1.00 15.00 H new ATOM 128 N PHE A 7 0.680 -0.710 0.007 1.00 15.00 N ATOM 129 CA PHE A 7 1.536 -1.261 1.097 1.00 15.00 C ATOM 130 C PHE A 7 0.687 -2.158 2.004 1.00 15.00 C ATOM 131 O PHE A 7 1.193 -2.982 2.741 1.00 15.00 O ATOM 132 CB PHE A 7 2.015 -0.027 1.868 1.00 15.00 C ATOM 133 CG PHE A 7 2.736 -0.456 3.124 1.00 15.00 C ATOM 134 CD1 PHE A 7 4.109 -0.714 3.088 1.00 15.00 C ATOM 135 CD2 PHE A 7 2.027 -0.595 4.324 1.00 15.00 C ATOM 136 CE1 PHE A 7 4.777 -1.111 4.252 1.00 15.00 C ATOM 137 CE2 PHE A 7 2.695 -0.992 5.488 1.00 15.00 C ATOM 138 CZ PHE A 7 4.070 -1.250 5.453 1.00 15.00 C ATOM 0 H PHE A 7 0.739 0.301 -0.112 1.00 15.00 H new ATOM 0 HA PHE A 7 2.366 -1.862 0.726 1.00 15.00 H new ATOM 0 HB2 PHE A 7 2.679 0.569 1.242 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.165 0.606 2.124 1.00 15.00 H new ATOM 0 HD1 PHE A 7 4.655 -0.607 2.162 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.966 -0.396 4.351 1.00 15.00 H new ATOM 0 HE1 PHE A 7 5.838 -1.310 4.224 1.00 15.00 H new ATOM 0 HE2 PHE A 7 2.149 -1.099 6.414 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.586 -1.556 6.351 1.00 15.00 H new ATOM 148 N ARG A 8 -0.603 -1.976 1.957 1.00 15.00 N ATOM 149 CA ARG A 8 -1.517 -2.768 2.802 1.00 15.00 C ATOM 150 C ARG A 8 -2.007 -4.020 2.067 1.00 15.00 C ATOM 151 O ARG A 8 -2.537 -4.935 2.668 1.00 15.00 O ATOM 152 CB ARG A 8 -2.655 -1.796 3.041 1.00 15.00 C ATOM 153 CG ARG A 8 -3.318 -2.107 4.371 1.00 15.00 C ATOM 154 CD ARG A 8 -2.326 -1.761 5.477 1.00 15.00 C ATOM 155 NE ARG A 8 -3.001 -0.714 6.293 1.00 15.00 N ATOM 156 CZ ARG A 8 -2.657 -0.535 7.539 1.00 15.00 C ATOM 157 NH1 ARG A 8 -2.526 -1.562 8.334 1.00 15.00 N ATOM 158 NH2 ARG A 8 -2.443 0.671 7.991 1.00 15.00 N ATOM 0 H ARG A 8 -1.064 -1.296 1.353 1.00 15.00 H new ATOM 0 HA ARG A 8 -1.055 -3.138 3.718 1.00 15.00 H new ATOM 0 HB2 ARG A 8 -2.279 -0.773 3.041 1.00 15.00 H new ATOM 0 HB3 ARG A 8 -3.384 -1.868 2.234 1.00 15.00 H new ATOM 0 HG2 ARG A 8 -4.235 -1.529 4.485 1.00 15.00 H new ATOM 0 HG3 ARG A 8 -3.596 -3.160 4.423 1.00 15.00 H new ATOM 0 HD2 ARG A 8 -2.087 -2.637 6.080 1.00 15.00 H new ATOM 0 HD3 ARG A 8 -1.387 -1.393 5.063 1.00 15.00 H new ATOM 0 HE ARG A 8 -3.732 -0.137 5.878 1.00 15.00 H new ATOM 0 HH11 ARG A 8 -2.693 -2.504 7.981 1.00 15.00 H new ATOM 0 HH12 ARG A 8 -2.257 -1.422 9.308 1.00 15.00 H new ATOM 0 HH21 ARG A 8 -2.545 1.474 7.370 1.00 15.00 H new ATOM 0 HH22 ARG A 8 -2.174 0.810 8.965 1.00 15.00 H new ATOM 172 N LYS A 9 -1.842 -4.067 0.771 1.00 15.00 N ATOM 173 CA LYS A 9 -2.304 -5.258 0.000 1.00 15.00 C ATOM 174 C LYS A 9 -1.230 -6.348 0.008 1.00 15.00 C ATOM 175 O LYS A 9 -1.438 -7.435 0.511 1.00 15.00 O ATOM 176 CB LYS A 9 -2.530 -4.744 -1.422 1.00 15.00 C ATOM 177 CG LYS A 9 -3.906 -4.087 -1.519 1.00 15.00 C ATOM 178 CD LYS A 9 -4.993 -5.163 -1.500 1.00 15.00 C ATOM 179 CE LYS A 9 -6.371 -4.499 -1.535 1.00 15.00 C ATOM 180 NZ LYS A 9 -7.332 -5.620 -1.731 1.00 15.00 N ATOM 0 H LYS A 9 -1.407 -3.332 0.213 1.00 15.00 H new ATOM 0 HA LYS A 9 -3.205 -5.699 0.426 1.00 15.00 H new ATOM 0 HB2 LYS A 9 -1.754 -4.026 -1.687 1.00 15.00 H new ATOM 0 HB3 LYS A 9 -2.459 -5.568 -2.132 1.00 15.00 H new ATOM 0 HG2 LYS A 9 -4.050 -3.397 -0.688 1.00 15.00 H new ATOM 0 HG3 LYS A 9 -3.976 -3.501 -2.436 1.00 15.00 H new ATOM 0 HD2 LYS A 9 -4.876 -5.828 -2.356 1.00 15.00 H new ATOM 0 HD3 LYS A 9 -4.896 -5.777 -0.604 1.00 15.00 H new ATOM 0 HE2 LYS A 9 -6.574 -3.962 -0.609 1.00 15.00 H new ATOM 0 HE3 LYS A 9 -6.440 -3.774 -2.346 1.00 15.00 H new ATOM 0 HZ1 LYS A 9 -8.301 -5.244 -1.766 1.00 15.00 H new ATOM 0 HZ2 LYS A 9 -7.118 -6.109 -2.624 1.00 15.00 H new ATOM 0 HZ3 LYS A 9 -7.249 -6.291 -0.941 1.00 15.00 H new ATOM 194 N TRP A 10 -0.085 -6.064 -0.551 1.00 15.00 N ATOM 195 CA TRP A 10 1.005 -7.068 -0.590 1.00 15.00 C ATOM 196 C TRP A 10 1.895 -6.910 0.656 1.00 15.00 C ATOM 197 O TRP A 10 1.455 -7.111 1.771 1.00 15.00 O ATOM 198 CB TRP A 10 1.775 -6.729 -1.875 1.00 15.00 C ATOM 199 CG TRP A 10 0.834 -6.375 -2.979 1.00 15.00 C ATOM 200 CD1 TRP A 10 1.052 -5.402 -3.883 1.00 15.00 C ATOM 201 CD2 TRP A 10 -0.460 -6.954 -3.306 1.00 15.00 C ATOM 202 NE1 TRP A 10 -0.024 -5.354 -4.749 1.00 15.00 N ATOM 203 CE2 TRP A 10 -0.981 -6.289 -4.434 1.00 15.00 C ATOM 204 CE3 TRP A 10 -1.218 -7.978 -2.740 1.00 15.00 C ATOM 205 CZ2 TRP A 10 -2.216 -6.633 -4.984 1.00 15.00 C ATOM 206 CZ3 TRP A 10 -2.464 -8.334 -3.281 1.00 15.00 C ATOM 207 CH2 TRP A 10 -2.962 -7.661 -4.405 1.00 15.00 C ATOM 0 H TRP A 10 0.140 -5.169 -0.985 1.00 15.00 H new ATOM 0 HA TRP A 10 0.650 -8.099 -0.589 1.00 15.00 H new ATOM 0 HB2 TRP A 10 2.454 -5.897 -1.689 1.00 15.00 H new ATOM 0 HB3 TRP A 10 2.388 -7.580 -2.172 1.00 15.00 H new ATOM 0 HD1 TRP A 10 1.923 -4.765 -3.925 1.00 15.00 H new ATOM 0 HE1 TRP A 10 -0.099 -4.702 -5.530 1.00 15.00 H new ATOM 0 HE3 TRP A 10 -0.842 -8.504 -1.875 1.00 15.00 H new ATOM 0 HZ2 TRP A 10 -2.592 -6.109 -5.850 1.00 15.00 H new ATOM 0 HZ3 TRP A 10 -3.040 -9.128 -2.830 1.00 15.00 H new ATOM 0 HH2 TRP A 10 -3.919 -7.937 -4.822 1.00 15.00 H new ATOM 218 N LYS A 11 3.130 -6.530 0.473 1.00 15.00 N ATOM 219 CA LYS A 11 4.054 -6.325 1.616 1.00 15.00 C ATOM 220 C LYS A 11 5.151 -5.395 1.124 1.00 15.00 C ATOM 221 O LYS A 11 6.316 -5.560 1.424 1.00 15.00 O ATOM 222 CB LYS A 11 4.623 -7.701 1.972 1.00 15.00 C ATOM 223 CG LYS A 11 5.059 -8.427 0.700 1.00 15.00 C ATOM 224 CD LYS A 11 3.942 -9.370 0.260 1.00 15.00 C ATOM 225 CE LYS A 11 3.839 -9.371 -1.266 1.00 15.00 C ATOM 226 NZ LYS A 11 4.577 -10.590 -1.701 1.00 15.00 N ATOM 0 H LYS A 11 3.543 -6.350 -0.442 1.00 15.00 H new ATOM 0 HA LYS A 11 3.574 -5.892 2.494 1.00 15.00 H new ATOM 0 HB2 LYS A 11 5.472 -7.590 2.647 1.00 15.00 H new ATOM 0 HB3 LYS A 11 3.872 -8.290 2.498 1.00 15.00 H new ATOM 0 HG2 LYS A 11 5.277 -7.707 -0.089 1.00 15.00 H new ATOM 0 HG3 LYS A 11 5.976 -8.988 0.882 1.00 15.00 H new ATOM 0 HD2 LYS A 11 4.141 -10.379 0.621 1.00 15.00 H new ATOM 0 HD3 LYS A 11 2.994 -9.056 0.698 1.00 15.00 H new ATOM 0 HE2 LYS A 11 2.799 -9.402 -1.591 1.00 15.00 H new ATOM 0 HE3 LYS A 11 4.280 -8.470 -1.692 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 4.551 -10.660 -2.738 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 5.565 -10.529 -1.383 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 4.131 -11.433 -1.286 1.00 15.00 H new ATOM 240 N LYS A 12 4.760 -4.438 0.320 1.00 15.00 N ATOM 241 CA LYS A 12 5.728 -3.483 -0.278 1.00 15.00 C ATOM 242 C LYS A 12 6.833 -3.102 0.716 1.00 15.00 C ATOM 243 O LYS A 12 7.990 -3.328 0.401 1.00 15.00 O ATOM 244 CB LYS A 12 4.895 -2.258 -0.644 1.00 15.00 C ATOM 245 CG LYS A 12 3.989 -2.589 -1.834 1.00 15.00 C ATOM 246 CD LYS A 12 4.848 -2.829 -3.079 1.00 15.00 C ATOM 247 CE LYS A 12 3.951 -2.877 -4.317 1.00 15.00 C ATOM 248 NZ LYS A 12 4.815 -2.404 -5.434 1.00 15.00 N ATOM 249 OXT LYS A 12 6.501 -2.592 1.773 1.00 15.00 O ATOM 0 H LYS A 12 3.789 -4.280 0.051 1.00 15.00 H new ATOM 0 HA LYS A 12 6.235 -3.917 -1.140 1.00 15.00 H new ATOM 0 HB2 LYS A 12 4.292 -1.947 0.209 1.00 15.00 H new ATOM 0 HB3 LYS A 12 5.549 -1.422 -0.893 1.00 15.00 H new ATOM 0 HG2 LYS A 12 3.392 -3.474 -1.615 1.00 15.00 H new ATOM 0 HG3 LYS A 12 3.292 -1.770 -2.013 1.00 15.00 H new ATOM 0 HD2 LYS A 12 5.587 -2.034 -3.183 1.00 15.00 H new ATOM 0 HD3 LYS A 12 5.398 -3.765 -2.979 1.00 15.00 H new ATOM 0 HE2 LYS A 12 3.585 -3.887 -4.501 1.00 15.00 H new ATOM 0 HE3 LYS A 12 3.076 -2.238 -4.196 1.00 15.00 H new ATOM 0 HZ1 LYS A 12 4.270 -2.408 -6.320 1.00 15.00 H new ATOM 0 HZ2 LYS A 12 5.143 -1.438 -5.234 1.00 15.00 H new ATOM 0 HZ3 LYS A 12 5.636 -3.035 -5.529 1.00 15.00 H new TER 263 LYS A 12