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 Set 1.1: A 1 ARG N :NH3+ -137:sc= 0.104 (180deg=0) USER MOD Set 1.2: A 2 GLN : amide:sc= -0.811 X(o=-0.71,f=-0.79) 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 1.964 9.576 -5.282 1.00 15.00 N ATOM 2 CA ARG A 1 2.786 8.857 -4.266 1.00 15.00 C ATOM 3 C ARG A 1 1.963 8.616 -2.997 1.00 15.00 C ATOM 4 O ARG A 1 1.955 9.424 -2.089 1.00 15.00 O ATOM 5 CB ARG A 1 3.966 9.791 -3.980 1.00 15.00 C ATOM 6 CG ARG A 1 4.841 9.203 -2.871 1.00 15.00 C ATOM 7 CD ARG A 1 5.523 7.943 -3.386 1.00 15.00 C ATOM 8 NE ARG A 1 6.638 8.427 -4.246 1.00 15.00 N ATOM 9 CZ ARG A 1 7.534 7.586 -4.684 1.00 15.00 C ATOM 10 NH1 ARG A 1 8.303 6.953 -3.840 1.00 15.00 N ATOM 11 NH2 ARG A 1 7.662 7.379 -5.966 1.00 15.00 N ATOM 0 H1 ARG A 1 2.120 9.151 -6.218 1.00 15.00 H new ATOM 0 H2 ARG A 1 0.958 9.501 -5.031 1.00 15.00 H new ATOM 0 H3 ARG A 1 2.241 10.578 -5.306 1.00 15.00 H new ATOM 0 HA ARG A 1 3.119 7.880 -4.615 1.00 15.00 H new ATOM 0 HB2 ARG A 1 4.557 9.932 -4.885 1.00 15.00 H new ATOM 0 HB3 ARG A 1 3.599 10.774 -3.683 1.00 15.00 H new ATOM 0 HG2 ARG A 1 5.588 9.932 -2.555 1.00 15.00 H new ATOM 0 HG3 ARG A 1 4.233 8.970 -1.997 1.00 15.00 H new ATOM 0 HD2 ARG A 1 5.896 7.333 -2.563 1.00 15.00 H new ATOM 0 HD3 ARG A 1 4.829 7.323 -3.953 1.00 15.00 H new ATOM 0 HE ARG A 1 6.701 9.415 -4.492 1.00 15.00 H new ATOM 0 HH11 ARG A 1 8.203 7.116 -2.838 1.00 15.00 H new ATOM 0 HH12 ARG A 1 9.004 6.295 -4.183 1.00 15.00 H new ATOM 0 HH21 ARG A 1 7.062 7.875 -6.625 1.00 15.00 H new ATOM 0 HH22 ARG A 1 8.362 6.722 -6.309 1.00 15.00 H new ATOM 27 N GLN A 2 1.273 7.509 -2.928 1.00 15.00 N ATOM 28 CA GLN A 2 0.452 7.211 -1.718 1.00 15.00 C ATOM 29 C GLN A 2 0.934 5.923 -1.054 1.00 15.00 C ATOM 30 O GLN A 2 1.102 5.863 0.145 1.00 15.00 O ATOM 31 CB GLN A 2 -0.975 7.048 -2.235 1.00 15.00 C ATOM 32 CG GLN A 2 -1.711 8.382 -2.127 1.00 15.00 C ATOM 33 CD GLN A 2 -1.121 9.376 -3.128 1.00 15.00 C ATOM 34 OE1 GLN A 2 -1.119 9.129 -4.317 1.00 15.00 O ATOM 35 NE2 GLN A 2 -0.617 10.498 -2.693 1.00 15.00 N ATOM 0 H GLN A 2 1.242 6.797 -3.658 1.00 15.00 H new ATOM 0 HA GLN A 2 0.524 7.999 -0.968 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -0.961 6.711 -3.271 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -1.497 6.285 -1.658 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -2.774 8.240 -2.324 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -1.624 8.776 -1.114 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -0.619 10.705 -1.694 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -0.221 11.168 -3.352 1.00 15.00 H new ATOM 44 N ILE A 3 1.183 4.905 -1.836 1.00 15.00 N ATOM 45 CA ILE A 3 1.680 3.616 -1.299 1.00 15.00 C ATOM 46 C ILE A 3 1.071 3.257 0.071 1.00 15.00 C ATOM 47 O ILE A 3 1.745 2.770 0.958 1.00 15.00 O ATOM 48 CB ILE A 3 3.192 3.822 -1.246 1.00 15.00 C ATOM 49 CG1 ILE A 3 3.853 2.489 -1.544 1.00 15.00 C ATOM 50 CG2 ILE A 3 3.655 4.360 0.116 1.00 15.00 C ATOM 51 CD1 ILE A 3 3.455 1.481 -0.467 1.00 15.00 C ATOM 0 H ILE A 3 1.058 4.920 -2.848 1.00 15.00 H new ATOM 0 HA ILE A 3 1.394 2.765 -1.917 1.00 15.00 H new ATOM 0 HB ILE A 3 3.478 4.570 -1.986 1.00 15.00 H new ATOM 0 HG12 ILE A 3 3.548 2.129 -2.527 1.00 15.00 H new ATOM 0 HG13 ILE A 3 4.937 2.604 -1.569 1.00 15.00 H new ATOM 0 HG21 ILE A 3 4.737 4.491 0.107 1.00 15.00 H new ATOM 0 HG22 ILE A 3 3.175 5.319 0.310 1.00 15.00 H new ATOM 0 HG23 ILE A 3 3.382 3.652 0.899 1.00 15.00 H new ATOM 0 HD11 ILE A 3 3.927 0.521 -0.675 1.00 15.00 H new ATOM 0 HD12 ILE A 3 3.782 1.842 0.508 1.00 15.00 H new ATOM 0 HD13 ILE A 3 2.372 1.360 -0.464 1.00 15.00 H new ATOM 63 N LYS A 4 -0.200 3.469 0.246 1.00 15.00 N ATOM 64 CA LYS A 4 -0.833 3.111 1.538 1.00 15.00 C ATOM 65 C LYS A 4 -1.833 1.984 1.309 1.00 15.00 C ATOM 66 O LYS A 4 -1.836 0.994 2.013 1.00 15.00 O ATOM 67 CB LYS A 4 -1.499 4.390 2.008 1.00 15.00 C ATOM 68 CG LYS A 4 -0.409 5.401 2.326 1.00 15.00 C ATOM 69 CD LYS A 4 -0.601 5.932 3.749 1.00 15.00 C ATOM 70 CE LYS A 4 0.733 6.450 4.288 1.00 15.00 C ATOM 71 NZ LYS A 4 0.363 7.435 5.342 1.00 15.00 N ATOM 0 H LYS A 4 -0.826 3.874 -0.450 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.130 2.748 2.287 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.165 4.778 1.237 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -2.110 4.199 2.890 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.572 4.936 2.230 1.00 15.00 H new ATOM 0 HG3 LYS A 4 -0.443 6.224 1.612 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.341 6.732 3.753 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -0.983 5.141 4.395 1.00 15.00 H new ATOM 0 HE2 LYS A 4 1.335 5.639 4.699 1.00 15.00 H new ATOM 0 HE3 LYS A 4 1.323 6.918 3.500 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 1.226 7.836 5.761 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 -0.204 8.198 4.920 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.192 6.960 6.082 1.00 15.00 H new ATOM 85 N ILE A 5 -2.638 2.094 0.289 1.00 15.00 N ATOM 86 CA ILE A 5 -3.586 0.991 -0.026 1.00 15.00 C ATOM 87 C ILE A 5 -2.744 -0.163 -0.559 1.00 15.00 C ATOM 88 O ILE A 5 -3.003 -1.324 -0.314 1.00 15.00 O ATOM 89 CB ILE A 5 -4.506 1.535 -1.118 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.201 2.802 -0.626 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.559 0.483 -1.475 1.00 15.00 C ATOM 92 CD1 ILE A 5 -5.655 3.626 -1.831 1.00 15.00 C ATOM 0 H ILE A 5 -2.680 2.898 -0.338 1.00 15.00 H new ATOM 0 HA ILE A 5 -4.173 0.651 0.827 1.00 15.00 H new ATOM 0 HB ILE A 5 -3.911 1.769 -2.001 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -6.058 2.543 -0.004 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.522 3.386 -0.006 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.214 0.873 -2.254 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.065 -0.419 -1.835 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -6.150 0.245 -0.590 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -6.152 4.532 -1.485 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -4.788 3.895 -2.435 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -6.348 3.039 -2.433 1.00 15.00 H new ATOM 104 N TRP A 6 -1.704 0.187 -1.268 1.00 15.00 N ATOM 105 CA TRP A 6 -0.766 -0.825 -1.821 1.00 15.00 C ATOM 106 C TRP A 6 -0.098 -1.546 -0.677 1.00 15.00 C ATOM 107 O TRP A 6 -0.186 -2.747 -0.521 1.00 15.00 O ATOM 108 CB TRP A 6 0.284 -0.006 -2.571 1.00 15.00 C ATOM 109 CG TRP A 6 -0.316 0.611 -3.771 1.00 15.00 C ATOM 110 CD1 TRP A 6 -0.301 0.047 -4.971 1.00 15.00 C ATOM 111 CD2 TRP A 6 -0.994 1.885 -3.914 1.00 15.00 C ATOM 112 NE1 TRP A 6 -0.939 0.874 -5.871 1.00 15.00 N ATOM 113 CE2 TRP A 6 -1.386 2.028 -5.262 1.00 15.00 C ATOM 114 CE3 TRP A 6 -1.306 2.915 -3.016 1.00 15.00 C ATOM 115 CZ2 TRP A 6 -2.066 3.155 -5.710 1.00 15.00 C ATOM 116 CZ3 TRP A 6 -1.994 4.058 -3.460 1.00 15.00 C ATOM 117 CH2 TRP A 6 -2.373 4.177 -4.806 1.00 15.00 C ATOM 0 H TRP A 6 -1.463 1.153 -1.490 1.00 15.00 H new ATOM 0 HA TRP A 6 -1.262 -1.559 -2.457 1.00 15.00 H new ATOM 0 HB2 TRP A 6 0.688 0.768 -1.918 1.00 15.00 H new ATOM 0 HB3 TRP A 6 1.118 -0.646 -2.860 1.00 15.00 H new ATOM 0 HD1 TRP A 6 0.141 -0.910 -5.206 1.00 15.00 H new ATOM 0 HE1 TRP A 6 -1.064 0.660 -6.860 1.00 15.00 H new ATOM 0 HE3 TRP A 6 -1.017 2.830 -1.979 1.00 15.00 H new ATOM 0 HZ2 TRP A 6 -2.355 3.240 -6.747 1.00 15.00 H new ATOM 0 HZ3 TRP A 6 -2.232 4.848 -2.762 1.00 15.00 H new ATOM 0 HH2 TRP A 6 -2.901 5.057 -5.143 1.00 15.00 H new ATOM 128 N PHE A 7 0.556 -0.783 0.136 1.00 15.00 N ATOM 129 CA PHE A 7 1.246 -1.351 1.329 1.00 15.00 C ATOM 130 C PHE A 7 0.263 -2.221 2.118 1.00 15.00 C ATOM 131 O PHE A 7 0.645 -3.043 2.928 1.00 15.00 O ATOM 132 CB PHE A 7 1.650 -0.124 2.152 1.00 15.00 C ATOM 133 CG PHE A 7 2.122 -0.555 3.519 1.00 15.00 C ATOM 134 CD1 PHE A 7 3.440 -0.984 3.700 1.00 15.00 C ATOM 135 CD2 PHE A 7 1.238 -0.525 4.606 1.00 15.00 C ATOM 136 CE1 PHE A 7 3.879 -1.383 4.967 1.00 15.00 C ATOM 137 CE2 PHE A 7 1.676 -0.926 5.873 1.00 15.00 C ATOM 138 CZ PHE A 7 2.997 -1.354 6.055 1.00 15.00 C ATOM 0 H PHE A 7 0.648 0.227 0.029 1.00 15.00 H new ATOM 0 HA PHE A 7 2.102 -1.976 1.072 1.00 15.00 H new ATOM 0 HB2 PHE A 7 2.442 0.423 1.640 1.00 15.00 H new ATOM 0 HB3 PHE A 7 0.803 0.555 2.248 1.00 15.00 H new ATOM 0 HD1 PHE A 7 4.120 -1.007 2.861 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.220 -0.193 4.466 1.00 15.00 H new ATOM 0 HE1 PHE A 7 4.898 -1.713 5.106 1.00 15.00 H new ATOM 0 HE2 PHE A 7 0.995 -0.905 6.711 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.335 -1.661 7.033 1.00 15.00 H new ATOM 148 N ARG A 8 -1.006 -2.021 1.890 1.00 15.00 N ATOM 149 CA ARG A 8 -2.040 -2.787 2.610 1.00 15.00 C ATOM 150 C ARG A 8 -2.398 -4.083 1.872 1.00 15.00 C ATOM 151 O ARG A 8 -3.187 -4.875 2.350 1.00 15.00 O ATOM 152 CB ARG A 8 -3.208 -1.824 2.615 1.00 15.00 C ATOM 153 CG ARG A 8 -4.087 -2.097 3.822 1.00 15.00 C ATOM 154 CD ARG A 8 -3.322 -1.655 5.067 1.00 15.00 C ATOM 155 NE ARG A 8 -4.160 -0.586 5.681 1.00 15.00 N ATOM 156 CZ ARG A 8 -3.685 0.134 6.661 1.00 15.00 C ATOM 157 NH1 ARG A 8 -3.631 -0.360 7.867 1.00 15.00 N ATOM 158 NH2 ARG A 8 -3.268 1.349 6.433 1.00 15.00 N ATOM 0 H ARG A 8 -1.368 -1.343 1.220 1.00 15.00 H new ATOM 0 HA ARG A 8 -1.727 -3.107 3.604 1.00 15.00 H new ATOM 0 HB2 ARG A 8 -2.845 -0.796 2.641 1.00 15.00 H new ATOM 0 HB3 ARG A 8 -3.787 -1.934 1.698 1.00 15.00 H new ATOM 0 HG2 ARG A 8 -5.028 -1.554 3.739 1.00 15.00 H new ATOM 0 HG3 ARG A 8 -4.335 -3.157 3.882 1.00 15.00 H new ATOM 0 HD2 ARG A 8 -3.177 -2.487 5.756 1.00 15.00 H new ATOM 0 HD3 ARG A 8 -2.332 -1.280 4.808 1.00 15.00 H new ATOM 0 HE ARG A 8 -5.105 -0.417 5.335 1.00 15.00 H new ATOM 0 HH11 ARG A 8 -3.960 -1.309 8.045 1.00 15.00 H new ATOM 0 HH12 ARG A 8 -3.260 0.203 8.632 1.00 15.00 H new ATOM 0 HH21 ARG A 8 -3.313 1.735 5.490 1.00 15.00 H new ATOM 0 HH22 ARG A 8 -2.897 1.913 7.198 1.00 15.00 H new ATOM 172 N LYS A 9 -1.834 -4.307 0.712 1.00 15.00 N ATOM 173 CA LYS A 9 -2.161 -5.554 -0.039 1.00 15.00 C ATOM 174 C LYS A 9 -1.022 -6.570 0.092 1.00 15.00 C ATOM 175 O LYS A 9 -1.189 -7.631 0.658 1.00 15.00 O ATOM 176 CB LYS A 9 -2.322 -5.108 -1.493 1.00 15.00 C ATOM 177 CG LYS A 9 -3.761 -4.652 -1.730 1.00 15.00 C ATOM 178 CD LYS A 9 -4.689 -5.869 -1.755 1.00 15.00 C ATOM 179 CE LYS A 9 -6.141 -5.405 -1.895 1.00 15.00 C ATOM 180 NZ LYS A 9 -6.491 -5.664 -3.319 1.00 15.00 N ATOM 0 H LYS A 9 -1.166 -3.685 0.256 1.00 15.00 H new ATOM 0 HA LYS A 9 -3.060 -6.041 0.340 1.00 15.00 H new ATOM 0 HB2 LYS A 9 -1.631 -4.295 -1.714 1.00 15.00 H new ATOM 0 HB3 LYS A 9 -2.074 -5.929 -2.166 1.00 15.00 H new ATOM 0 HG2 LYS A 9 -4.069 -3.964 -0.943 1.00 15.00 H new ATOM 0 HG3 LYS A 9 -3.831 -4.110 -2.673 1.00 15.00 H new ATOM 0 HD2 LYS A 9 -4.424 -6.524 -2.585 1.00 15.00 H new ATOM 0 HD3 LYS A 9 -4.569 -6.449 -0.840 1.00 15.00 H new ATOM 0 HE2 LYS A 9 -6.798 -5.954 -1.221 1.00 15.00 H new ATOM 0 HE3 LYS A 9 -6.243 -4.348 -1.649 1.00 15.00 H new ATOM 0 HZ1 LYS A 9 -7.474 -5.371 -3.494 1.00 15.00 H new ATOM 0 HZ2 LYS A 9 -5.853 -5.123 -3.937 1.00 15.00 H new ATOM 0 HZ3 LYS A 9 -6.391 -6.679 -3.522 1.00 15.00 H new ATOM 194 N TRP A 10 0.130 -6.254 -0.435 1.00 15.00 N ATOM 195 CA TRP A 10 1.277 -7.192 -0.354 1.00 15.00 C ATOM 196 C TRP A 10 2.145 -6.844 0.870 1.00 15.00 C ATOM 197 O TRP A 10 2.017 -7.440 1.921 1.00 15.00 O ATOM 198 CB TRP A 10 2.041 -6.973 -1.668 1.00 15.00 C ATOM 199 CG TRP A 10 1.100 -6.601 -2.768 1.00 15.00 C ATOM 200 CD1 TRP A 10 1.305 -5.599 -3.648 1.00 15.00 C ATOM 201 CD2 TRP A 10 -0.184 -7.189 -3.110 1.00 15.00 C ATOM 202 NE1 TRP A 10 0.228 -5.549 -4.515 1.00 15.00 N ATOM 203 CE2 TRP A 10 -0.714 -6.507 -4.222 1.00 15.00 C ATOM 204 CE3 TRP A 10 -0.925 -8.238 -2.567 1.00 15.00 C ATOM 205 CZ2 TRP A 10 -1.944 -6.857 -4.780 1.00 15.00 C ATOM 206 CZ3 TRP A 10 -2.165 -8.601 -3.117 1.00 15.00 C ATOM 207 CH2 TRP A 10 -2.674 -7.911 -4.225 1.00 15.00 C ATOM 0 H TRP A 10 0.323 -5.378 -0.921 1.00 15.00 H new ATOM 0 HA TRP A 10 0.977 -8.233 -0.234 1.00 15.00 H new ATOM 0 HB2 TRP A 10 2.784 -6.186 -1.536 1.00 15.00 H new ATOM 0 HB3 TRP A 10 2.582 -7.881 -1.936 1.00 15.00 H new ATOM 0 HD1 TRP A 10 2.165 -4.946 -3.672 1.00 15.00 H new ATOM 0 HE1 TRP A 10 0.143 -4.881 -5.281 1.00 15.00 H new ATOM 0 HE3 TRP A 10 -0.541 -8.777 -1.714 1.00 15.00 H new ATOM 0 HZ2 TRP A 10 -2.328 -6.318 -5.633 1.00 15.00 H new ATOM 0 HZ3 TRP A 10 -2.728 -9.415 -2.684 1.00 15.00 H new ATOM 0 HH2 TRP A 10 -3.627 -8.193 -4.648 1.00 15.00 H new ATOM 218 N LYS A 11 3.004 -5.869 0.742 1.00 15.00 N ATOM 219 CA LYS A 11 3.866 -5.443 1.868 1.00 15.00 C ATOM 220 C LYS A 11 4.576 -4.173 1.425 1.00 15.00 C ATOM 221 O LYS A 11 4.626 -3.188 2.132 1.00 15.00 O ATOM 222 CB LYS A 11 4.863 -6.573 2.132 1.00 15.00 C ATOM 223 CG LYS A 11 5.342 -7.201 0.824 1.00 15.00 C ATOM 224 CD LYS A 11 4.708 -8.578 0.687 1.00 15.00 C ATOM 225 CE LYS A 11 4.475 -8.886 -0.791 1.00 15.00 C ATOM 226 NZ LYS A 11 5.666 -9.675 -1.211 1.00 15.00 N ATOM 0 H LYS A 11 3.143 -5.341 -0.119 1.00 15.00 H new ATOM 0 HA LYS A 11 3.308 -5.244 2.783 1.00 15.00 H new ATOM 0 HB2 LYS A 11 5.717 -6.186 2.687 1.00 15.00 H new ATOM 0 HB3 LYS A 11 4.396 -7.336 2.756 1.00 15.00 H new ATOM 0 HG2 LYS A 11 5.066 -6.571 -0.022 1.00 15.00 H new ATOM 0 HG3 LYS A 11 6.429 -7.283 0.819 1.00 15.00 H new ATOM 0 HD2 LYS A 11 5.356 -9.334 1.129 1.00 15.00 H new ATOM 0 HD3 LYS A 11 3.763 -8.611 1.230 1.00 15.00 H new ATOM 0 HE2 LYS A 11 3.555 -9.452 -0.936 1.00 15.00 H new ATOM 0 HE3 LYS A 11 4.382 -7.971 -1.375 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 5.580 -9.925 -2.217 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 6.526 -9.108 -1.068 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 5.725 -10.544 -0.642 1.00 15.00 H new ATOM 240 N LYS A 12 5.087 -4.196 0.220 1.00 15.00 N ATOM 241 CA LYS A 12 5.764 -3.011 -0.349 1.00 15.00 C ATOM 242 C LYS A 12 6.370 -3.360 -1.712 1.00 15.00 C ATOM 243 O LYS A 12 6.718 -2.441 -2.434 1.00 15.00 O ATOM 244 CB LYS A 12 6.848 -2.607 0.659 1.00 15.00 C ATOM 245 CG LYS A 12 7.666 -3.830 1.096 1.00 15.00 C ATOM 246 CD LYS A 12 8.651 -4.205 -0.010 1.00 15.00 C ATOM 247 CE LYS A 12 10.029 -3.622 0.312 1.00 15.00 C ATOM 248 NZ LYS A 12 10.793 -4.750 0.918 1.00 15.00 N ATOM 249 OXT LYS A 12 6.474 -4.538 -2.008 1.00 15.00 O ATOM 0 H LYS A 12 5.058 -5.006 -0.399 1.00 15.00 H new ATOM 0 HA LYS A 12 5.070 -2.186 -0.513 1.00 15.00 H new ATOM 0 HB2 LYS A 12 7.508 -1.863 0.212 1.00 15.00 H new ATOM 0 HB3 LYS A 12 6.386 -2.142 1.530 1.00 15.00 H new ATOM 0 HG2 LYS A 12 8.204 -3.610 2.018 1.00 15.00 H new ATOM 0 HG3 LYS A 12 7.002 -4.669 1.306 1.00 15.00 H new ATOM 0 HD2 LYS A 12 8.716 -5.289 -0.101 1.00 15.00 H new ATOM 0 HD3 LYS A 12 8.299 -3.825 -0.969 1.00 15.00 H new ATOM 0 HE2 LYS A 12 10.520 -3.251 -0.587 1.00 15.00 H new ATOM 0 HE3 LYS A 12 9.951 -2.782 1.002 1.00 15.00 H new ATOM 0 HZ1 LYS A 12 11.750 -4.427 1.166 1.00 15.00 H new ATOM 0 HZ2 LYS A 12 10.305 -5.078 1.776 1.00 15.00 H new ATOM 0 HZ3 LYS A 12 10.857 -5.532 0.235 1.00 15.00 H new TER 263 LYS A 12