USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 145 hydrogens (2 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 ILE N :NH3+ -107:sc= -1.1 (180deg=-1.85) USER MOD Single : A 3 LYS NZ :NH3+ 160:sc=-0.000927 (180deg=-0.223) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -7.551 5.240 -8.492 1.00 0.00 N ATOM 2 CA ILE A 1 -8.163 3.991 -7.956 1.00 0.00 C ATOM 3 C ILE A 1 -7.239 3.355 -6.913 1.00 0.00 C ATOM 4 O ILE A 1 -6.040 3.554 -6.929 1.00 0.00 O ATOM 5 CB ILE A 1 -8.314 3.073 -9.169 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.973 2.968 -9.900 1.00 0.00 C ATOM 7 CG2 ILE A 1 -9.366 3.649 -10.117 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.821 1.565 -10.491 1.00 0.00 C ATOM 0 H1 ILE A 1 -8.057 6.065 -8.112 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.551 5.286 -8.209 1.00 0.00 H new ATOM 0 H3 ILE A 1 -7.617 5.241 -9.530 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.118 4.176 -7.463 1.00 0.00 H new ATOM 0 HB ILE A 1 -8.626 2.083 -8.838 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.919 3.715 -10.692 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.154 3.174 -9.211 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -9.474 2.994 -10.982 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -10.321 3.724 -9.598 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -9.054 4.639 -10.448 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -5.866 1.491 -11.011 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.856 0.827 -9.690 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.633 1.376 -11.194 1.00 0.00 H new ATOM 22 N LEU A 2 -7.788 2.592 -6.008 1.00 0.00 N ATOM 23 CA LEU A 2 -6.940 1.946 -4.965 1.00 0.00 C ATOM 24 C LEU A 2 -7.807 1.108 -4.026 1.00 0.00 C ATOM 25 O LEU A 2 -8.451 1.620 -3.131 1.00 0.00 O ATOM 26 CB LEU A 2 -6.289 3.104 -4.209 1.00 0.00 C ATOM 27 CG LEU A 2 -5.515 2.559 -3.007 1.00 0.00 C ATOM 28 CD1 LEU A 2 -4.165 2.010 -3.474 1.00 0.00 C ATOM 29 CD2 LEU A 2 -5.284 3.686 -1.997 1.00 0.00 C ATOM 0 H LEU A 2 -8.785 2.388 -5.945 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.197 1.274 -5.394 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.617 3.651 -4.870 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.051 3.808 -3.875 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.089 1.760 -2.538 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.614 1.622 -2.617 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.328 1.208 -4.194 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.590 2.808 -3.944 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.733 3.299 -1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.710 4.484 -2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.245 4.078 -1.663 1.00 0.00 H new ATOM 41 N LYS A 3 -7.826 -0.179 -4.224 1.00 0.00 N ATOM 42 CA LYS A 3 -8.649 -1.059 -3.346 1.00 0.00 C ATOM 43 C LYS A 3 -8.305 -2.530 -3.599 1.00 0.00 C ATOM 44 O LYS A 3 -9.134 -3.307 -4.030 1.00 0.00 O ATOM 45 CB LYS A 3 -10.098 -0.771 -3.740 1.00 0.00 C ATOM 46 CG LYS A 3 -10.220 -0.755 -5.264 1.00 0.00 C ATOM 47 CD LYS A 3 -11.642 -0.347 -5.658 1.00 0.00 C ATOM 48 CE LYS A 3 -12.333 -1.516 -6.364 1.00 0.00 C ATOM 49 NZ LYS A 3 -12.516 -2.551 -5.308 1.00 0.00 N ATOM 0 H LYS A 3 -7.307 -0.662 -4.957 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.470 -0.869 -2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.758 -1.530 -3.320 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.414 0.188 -3.329 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.499 -0.057 -5.690 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.988 -1.740 -5.668 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.207 -0.058 -4.772 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.613 0.522 -6.315 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.290 -1.211 -6.788 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.726 -1.895 -7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.258 -3.218 -5.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.623 -3.066 -5.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.795 -2.092 -4.417 1.00 0.00 H new ATOM 63 N LYS A 4 -7.089 -2.916 -3.333 1.00 0.00 N ATOM 64 CA LYS A 4 -6.687 -4.329 -3.556 1.00 0.00 C ATOM 65 C LYS A 4 -5.636 -4.739 -2.530 1.00 0.00 C ATOM 66 O LYS A 4 -4.463 -4.853 -2.823 1.00 0.00 O ATOM 67 CB LYS A 4 -6.112 -4.351 -4.962 1.00 0.00 C ATOM 68 CG LYS A 4 -5.255 -5.603 -5.152 1.00 0.00 C ATOM 69 CD LYS A 4 -5.606 -6.267 -6.485 1.00 0.00 C ATOM 70 CE LYS A 4 -4.891 -5.535 -7.625 1.00 0.00 C ATOM 71 NZ LYS A 4 -3.640 -6.311 -7.852 1.00 0.00 N ATOM 0 H LYS A 4 -6.354 -2.310 -2.969 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.519 -5.025 -3.449 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.919 -4.337 -5.695 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.511 -3.458 -5.133 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.198 -5.339 -5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.424 -6.300 -4.331 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.310 -7.316 -6.470 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.684 -6.242 -6.643 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.507 -5.506 -8.524 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.672 -4.502 -7.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.094 -5.872 -8.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.071 -6.315 -6.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.880 -7.288 -8.113 1.00 0.00 H new ATOM 85 N TRP A 5 -6.064 -4.957 -1.329 1.00 0.00 N ATOM 86 CA TRP A 5 -5.116 -5.363 -0.252 1.00 0.00 C ATOM 87 C TRP A 5 -3.951 -4.373 -0.170 1.00 0.00 C ATOM 88 O TRP A 5 -3.073 -4.378 -1.009 1.00 0.00 O ATOM 89 CB TRP A 5 -4.614 -6.744 -0.667 1.00 0.00 C ATOM 90 CG TRP A 5 -5.491 -7.795 -0.067 1.00 0.00 C ATOM 91 CD1 TRP A 5 -6.305 -8.621 -0.763 1.00 0.00 C ATOM 92 CD2 TRP A 5 -5.655 -8.148 1.336 1.00 0.00 C ATOM 93 NE1 TRP A 5 -6.959 -9.457 0.125 1.00 0.00 N ATOM 94 CE2 TRP A 5 -6.591 -9.203 1.431 1.00 0.00 C ATOM 95 CE3 TRP A 5 -5.086 -7.656 2.523 1.00 0.00 C ATOM 96 CZ2 TRP A 5 -6.950 -9.753 2.662 1.00 0.00 C ATOM 97 CZ3 TRP A 5 -5.444 -8.207 3.765 1.00 0.00 C ATOM 98 CH2 TRP A 5 -6.375 -9.254 3.833 1.00 0.00 C ATOM 0 H TRP A 5 -7.038 -4.873 -1.037 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.590 -5.378 0.730 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.615 -6.831 -1.753 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -3.584 -6.883 -0.337 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -6.425 -8.627 -1.836 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -7.631 -10.173 -0.152 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -4.369 -6.849 2.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -7.667 -10.559 2.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -5.000 -7.823 4.672 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.647 -9.674 4.790 1.00 0.00 H new ATOM 109 N PRO A 6 -3.983 -3.559 0.849 1.00 0.00 N ATOM 110 CA PRO A 6 -2.915 -2.552 1.053 1.00 0.00 C ATOM 111 C PRO A 6 -1.624 -3.230 1.517 1.00 0.00 C ATOM 112 O PRO A 6 -1.329 -3.290 2.693 1.00 0.00 O ATOM 113 CB PRO A 6 -3.477 -1.648 2.143 1.00 0.00 C ATOM 114 CG PRO A 6 -4.463 -2.496 2.881 1.00 0.00 C ATOM 115 CD PRO A 6 -5.008 -3.500 1.896 1.00 0.00 C ATOM 0 HA PRO A 6 -2.661 -2.006 0.144 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.688 -1.293 2.806 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.956 -0.767 1.716 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.985 -3.000 3.721 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.266 -1.884 3.292 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.160 -4.474 2.361 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.971 -3.184 1.495 1.00 0.00 H new ATOM 123 N TRP A 7 -0.857 -3.745 0.598 1.00 0.00 N ATOM 124 CA TRP A 7 0.414 -4.424 0.982 1.00 0.00 C ATOM 125 C TRP A 7 1.591 -3.823 0.214 1.00 0.00 C ATOM 126 O TRP A 7 2.314 -4.510 -0.478 1.00 0.00 O ATOM 127 CB TRP A 7 0.217 -5.884 0.591 1.00 0.00 C ATOM 128 CG TRP A 7 0.119 -6.721 1.825 1.00 0.00 C ATOM 129 CD1 TRP A 7 -1.036 -7.130 2.395 1.00 0.00 C ATOM 130 CD2 TRP A 7 1.196 -7.254 2.649 1.00 0.00 C ATOM 131 NE1 TRP A 7 -0.738 -7.883 3.517 1.00 0.00 N ATOM 132 CE2 TRP A 7 0.625 -7.988 3.715 1.00 0.00 C ATOM 133 CE3 TRP A 7 2.599 -7.174 2.574 1.00 0.00 C ATOM 134 CZ2 TRP A 7 1.416 -8.619 4.675 1.00 0.00 C ATOM 135 CZ3 TRP A 7 3.399 -7.808 3.540 1.00 0.00 C ATOM 136 CH2 TRP A 7 2.809 -8.530 4.586 1.00 0.00 C ATOM 0 H TRP A 7 -1.054 -3.726 -0.403 1.00 0.00 H new ATOM 0 HA TRP A 7 0.635 -4.310 2.043 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.687 -5.992 -0.008 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.050 -6.222 -0.026 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.029 -6.906 2.034 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.439 -8.308 4.124 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.063 -6.623 1.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.956 -9.172 5.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.475 -7.738 3.476 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.430 -9.018 5.323 1.00 0.00 H new ATOM 147 N TRP A 8 1.785 -2.545 0.339 1.00 0.00 N ATOM 148 CA TRP A 8 2.911 -1.886 -0.372 1.00 0.00 C ATOM 149 C TRP A 8 4.041 -1.563 0.610 1.00 0.00 C ATOM 150 O TRP A 8 3.890 -0.723 1.474 1.00 0.00 O ATOM 151 CB TRP A 8 2.320 -0.600 -0.949 1.00 0.00 C ATOM 152 CG TRP A 8 3.145 -0.153 -2.112 1.00 0.00 C ATOM 153 CD1 TRP A 8 3.973 0.916 -2.112 1.00 0.00 C ATOM 154 CD2 TRP A 8 3.234 -0.742 -3.441 1.00 0.00 C ATOM 155 NE1 TRP A 8 4.566 1.022 -3.358 1.00 0.00 N ATOM 156 CE2 TRP A 8 4.142 0.023 -4.211 1.00 0.00 C ATOM 157 CE3 TRP A 8 2.622 -1.854 -4.047 1.00 0.00 C ATOM 158 CZ2 TRP A 8 4.432 -0.304 -5.537 1.00 0.00 C ATOM 159 CZ3 TRP A 8 2.912 -2.187 -5.380 1.00 0.00 C ATOM 160 CH2 TRP A 8 3.815 -1.413 -6.124 1.00 0.00 C ATOM 0 H TRP A 8 1.209 -1.923 0.907 1.00 0.00 H new ATOM 0 HA TRP A 8 3.336 -2.523 -1.148 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.290 -0.769 -1.263 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.297 0.177 -0.185 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.144 1.579 -1.276 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.234 1.749 -3.614 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.924 -2.456 -3.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.128 0.295 -6.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.437 -3.044 -5.835 1.00 0.00 H new ATOM 0 HH2 TRP A 8 4.033 -1.673 -7.149 1.00 0.00 H new ATOM 171 N PRO A 9 5.139 -2.250 0.445 1.00 0.00 N ATOM 172 CA PRO A 9 6.309 -2.044 1.325 1.00 0.00 C ATOM 173 C PRO A 9 7.175 -0.890 0.818 1.00 0.00 C ATOM 174 O PRO A 9 8.370 -0.852 1.034 1.00 0.00 O ATOM 175 CB PRO A 9 7.056 -3.368 1.225 1.00 0.00 C ATOM 176 CG PRO A 9 6.660 -3.960 -0.098 1.00 0.00 C ATOM 177 CD PRO A 9 5.392 -3.280 -0.562 1.00 0.00 C ATOM 0 HA PRO A 9 6.036 -1.783 2.347 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.134 -3.214 1.278 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.788 -4.032 2.047 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.456 -3.820 -0.830 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.501 -5.034 -0.001 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.515 -2.844 -1.553 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.564 -3.985 -0.625 1.00 0.00 H new ATOM 185 N TRP A 10 6.578 0.048 0.148 1.00 0.00 N ATOM 186 CA TRP A 10 7.351 1.205 -0.377 1.00 0.00 C ATOM 187 C TRP A 10 7.031 2.465 0.425 1.00 0.00 C ATOM 188 O TRP A 10 7.910 3.202 0.826 1.00 0.00 O ATOM 189 CB TRP A 10 6.883 1.353 -1.822 1.00 0.00 C ATOM 190 CG TRP A 10 8.069 1.439 -2.720 1.00 0.00 C ATOM 191 CD1 TRP A 10 8.931 2.478 -2.787 1.00 0.00 C ATOM 192 CD2 TRP A 10 8.531 0.458 -3.679 1.00 0.00 C ATOM 193 NE1 TRP A 10 9.900 2.189 -3.734 1.00 0.00 N ATOM 194 CE2 TRP A 10 9.693 0.949 -4.312 1.00 0.00 C ATOM 195 CE3 TRP A 10 8.049 -0.802 -4.051 1.00 0.00 C ATOM 196 CZ2 TRP A 10 10.359 0.209 -5.289 1.00 0.00 C ATOM 197 CZ3 TRP A 10 8.713 -1.556 -5.033 1.00 0.00 C ATOM 198 CH2 TRP A 10 9.868 -1.050 -5.651 1.00 0.00 C ATOM 0 H TRP A 10 5.580 0.065 -0.061 1.00 0.00 H new ATOM 0 HA TRP A 10 8.428 1.055 -0.305 1.00 0.00 H new ATOM 0 HB2 TRP A 10 6.261 0.503 -2.103 1.00 0.00 H new ATOM 0 HB3 TRP A 10 6.268 2.247 -1.927 1.00 0.00 H new ATOM 0 HD1 TRP A 10 8.874 3.383 -2.200 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.670 2.813 -3.975 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.161 -1.197 -3.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 11.246 0.604 -5.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 8.334 -2.528 -5.313 1.00 0.00 H new ATOM 0 HH2 TRP A 10 10.377 -1.632 -6.405 1.00 0.00 H new ATOM 209 N ARG A 11 5.776 2.715 0.660 1.00 0.00 N ATOM 210 CA ARG A 11 5.385 3.923 1.437 1.00 0.00 C ATOM 211 C ARG A 11 4.596 3.511 2.676 1.00 0.00 C ATOM 212 O ARG A 11 3.447 3.865 2.848 1.00 0.00 O ATOM 213 CB ARG A 11 4.510 4.737 0.484 1.00 0.00 C ATOM 214 CG ARG A 11 5.345 5.843 -0.163 1.00 0.00 C ATOM 215 CD ARG A 11 5.240 7.121 0.674 1.00 0.00 C ATOM 216 NE ARG A 11 4.058 7.841 0.126 1.00 0.00 N ATOM 217 CZ ARG A 11 4.224 8.919 -0.590 1.00 0.00 C ATOM 218 NH1 ARG A 11 4.670 8.829 -1.813 1.00 0.00 N ATOM 219 NH2 ARG A 11 3.945 10.089 -0.082 1.00 0.00 N ATOM 0 H ARG A 11 5.000 2.133 0.346 1.00 0.00 H new ATOM 0 HA ARG A 11 6.246 4.495 1.784 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.091 4.088 -0.284 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.671 5.172 1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.386 5.530 -0.238 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.995 6.031 -1.178 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.108 6.891 1.731 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.144 7.724 0.590 1.00 0.00 H new ATOM 0 HE ARG A 11 3.118 7.491 0.310 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.889 7.915 -2.210 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.799 9.672 -2.372 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.597 10.160 0.874 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.075 10.932 -0.641 1.00 0.00 H new ATOM 233 N ARG A 12 5.214 2.761 3.541 1.00 0.00 N ATOM 234 CA ARG A 12 4.513 2.313 4.778 1.00 0.00 C ATOM 235 C ARG A 12 4.796 3.284 5.926 1.00 0.00 C ATOM 236 O ARG A 12 5.869 3.845 6.029 1.00 0.00 O ATOM 237 CB ARG A 12 5.100 0.934 5.087 1.00 0.00 C ATOM 238 CG ARG A 12 6.619 1.045 5.233 1.00 0.00 C ATOM 239 CD ARG A 12 7.090 0.145 6.375 1.00 0.00 C ATOM 240 NE ARG A 12 8.400 -0.398 5.920 1.00 0.00 N ATOM 241 CZ ARG A 12 8.511 -1.661 5.610 1.00 0.00 C ATOM 242 NH1 ARG A 12 8.600 -2.559 6.553 1.00 0.00 N ATOM 243 NH2 ARG A 12 8.534 -2.026 4.358 1.00 0.00 N ATOM 0 H ARG A 12 6.177 2.437 3.447 1.00 0.00 H new ATOM 0 HA ARG A 12 3.431 2.278 4.650 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.664 0.539 6.005 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.851 0.234 4.289 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.106 0.754 4.302 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.901 2.079 5.431 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.196 0.707 7.303 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.376 -0.656 6.567 1.00 0.00 H new ATOM 0 HE ARG A 12 9.211 0.217 5.851 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.583 -2.274 7.532 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.687 -3.546 6.311 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.465 -1.324 3.621 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.621 -3.013 4.116 1.00 0.00 H new ATOM 257 N LYS A 13 3.841 3.485 6.794 1.00 0.00 N ATOM 258 CA LYS A 13 4.055 4.420 7.935 1.00 0.00 C ATOM 259 C LYS A 13 4.374 5.824 7.416 1.00 0.00 C ATOM 260 O LYS A 13 5.351 6.428 7.811 1.00 0.00 O ATOM 261 CB LYS A 13 5.249 3.845 8.698 1.00 0.00 C ATOM 262 CG LYS A 13 5.179 4.282 10.163 1.00 0.00 C ATOM 263 CD LYS A 13 5.893 3.250 11.039 1.00 0.00 C ATOM 264 CE LYS A 13 4.865 2.291 11.641 1.00 0.00 C ATOM 265 NZ LYS A 13 5.665 1.147 12.160 1.00 0.00 N ATOM 0 H LYS A 13 2.923 3.042 6.762 1.00 0.00 H new ATOM 0 HA LYS A 13 3.172 4.510 8.567 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.246 2.757 8.632 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.181 4.189 8.249 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.643 5.261 10.284 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.139 4.382 10.474 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.620 2.695 10.446 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.446 3.752 11.833 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.298 2.770 12.439 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.145 1.962 10.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.029 0.445 12.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.189 0.706 11.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.336 1.490 12.877 1.00 0.00 H new HETATM 279 N NH2 A 14 3.581 6.375 6.537 1.00 0.00 N TER 282 NH2 A 14