USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 136 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+ 156:sc= -0.808 (180deg=-1.81!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -16.436 -0.167 -0.953 1.00 0.00 N ATOM 2 CA ILE A 1 -14.960 -0.188 -0.735 1.00 0.00 C ATOM 3 C ILE A 1 -14.643 -0.119 0.762 1.00 0.00 C ATOM 4 O ILE A 1 -15.338 0.519 1.526 1.00 0.00 O ATOM 5 CB ILE A 1 -14.437 1.060 -1.448 1.00 0.00 C ATOM 6 CG1 ILE A 1 -15.332 2.254 -1.106 1.00 0.00 C ATOM 7 CG2 ILE A 1 -14.450 0.830 -2.960 1.00 0.00 C ATOM 8 CD1 ILE A 1 -14.618 3.557 -1.470 1.00 0.00 C ATOM 0 H1 ILE A 1 -16.641 0.188 -1.909 1.00 0.00 H new ATOM 0 H2 ILE A 1 -16.815 -1.130 -0.853 1.00 0.00 H new ATOM 0 H3 ILE A 1 -16.882 0.455 -0.249 1.00 0.00 H new ATOM 0 HA ILE A 1 -14.501 -1.100 -1.116 1.00 0.00 H new ATOM 0 HB ILE A 1 -13.417 1.263 -1.122 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -16.274 2.181 -1.649 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -15.575 2.246 -0.043 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -14.077 1.720 -3.467 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -13.813 -0.020 -3.204 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -15.469 0.626 -3.288 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -15.259 4.404 -1.225 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -13.687 3.631 -0.907 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -14.398 3.565 -2.538 1.00 0.00 H new ATOM 22 N LEU A 2 -13.593 -0.770 1.181 1.00 0.00 N ATOM 23 CA LEU A 2 -13.223 -0.744 2.626 1.00 0.00 C ATOM 24 C LEU A 2 -11.699 -0.722 2.776 1.00 0.00 C ATOM 25 O LEU A 2 -10.985 -1.183 1.909 1.00 0.00 O ATOM 26 CB LEU A 2 -13.805 -2.031 3.215 1.00 0.00 C ATOM 27 CG LEU A 2 -13.068 -3.243 2.637 1.00 0.00 C ATOM 28 CD1 LEU A 2 -12.666 -4.184 3.776 1.00 0.00 C ATOM 29 CD2 LEU A 2 -13.989 -3.986 1.669 1.00 0.00 C ATOM 0 H LEU A 2 -12.974 -1.320 0.585 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.607 0.140 3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.711 -2.020 4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.869 -2.098 2.988 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.177 -2.907 2.107 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.141 -5.047 3.367 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.011 -3.657 4.470 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.559 -4.519 4.304 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.465 -4.849 1.258 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.880 -4.322 2.200 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.280 -3.318 0.858 1.00 0.00 H new ATOM 41 N PRO A 3 -11.254 -0.182 3.878 1.00 0.00 N ATOM 42 CA PRO A 3 -9.797 -0.095 4.147 1.00 0.00 C ATOM 43 C PRO A 3 -9.245 -1.470 4.535 1.00 0.00 C ATOM 44 O PRO A 3 -9.258 -1.850 5.688 1.00 0.00 O ATOM 45 CB PRO A 3 -9.707 0.871 5.323 1.00 0.00 C ATOM 46 CG PRO A 3 -11.034 0.775 6.009 1.00 0.00 C ATOM 47 CD PRO A 3 -12.052 0.393 4.963 1.00 0.00 C ATOM 0 HA PRO A 3 -9.221 0.236 3.283 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.895 0.598 5.996 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.511 1.888 4.984 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.002 0.031 6.805 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.297 1.726 6.472 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.772 -0.327 5.352 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -12.619 1.260 4.624 1.00 0.00 H new ATOM 55 N TRP A 4 -8.760 -2.217 3.583 1.00 0.00 N ATOM 56 CA TRP A 4 -8.210 -3.565 3.908 1.00 0.00 C ATOM 57 C TRP A 4 -7.633 -4.224 2.663 1.00 0.00 C ATOM 58 O TRP A 4 -6.539 -4.754 2.669 1.00 0.00 O ATOM 59 CB TRP A 4 -9.404 -4.360 4.433 1.00 0.00 C ATOM 60 CG TRP A 4 -8.926 -5.409 5.382 1.00 0.00 C ATOM 61 CD1 TRP A 4 -8.124 -6.449 5.065 1.00 0.00 C ATOM 62 CD2 TRP A 4 -9.210 -5.531 6.800 1.00 0.00 C ATOM 63 NE1 TRP A 4 -7.901 -7.205 6.203 1.00 0.00 N ATOM 64 CE2 TRP A 4 -8.552 -6.676 7.299 1.00 0.00 C ATOM 65 CE3 TRP A 4 -9.974 -4.759 7.687 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -8.650 -7.046 8.642 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -10.076 -5.126 9.041 1.00 0.00 C ATOM 68 CH2 TRP A 4 -9.414 -6.268 9.516 1.00 0.00 C ATOM 0 H TRP A 4 -8.720 -1.955 2.598 1.00 0.00 H new ATOM 0 HA TRP A 4 -7.400 -3.513 4.635 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -10.106 -3.694 4.934 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -9.940 -4.822 3.604 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -7.723 -6.657 4.084 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.327 -8.048 6.228 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -10.487 -3.878 7.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -8.139 -7.927 9.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -10.666 -4.526 9.718 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.495 -6.546 10.557 1.00 0.00 H new ATOM 79 N LYS A 5 -8.369 -4.195 1.607 1.00 0.00 N ATOM 80 CA LYS A 5 -7.894 -4.818 0.338 1.00 0.00 C ATOM 81 C LYS A 5 -7.164 -3.790 -0.527 1.00 0.00 C ATOM 82 O LYS A 5 -7.462 -3.619 -1.692 1.00 0.00 O ATOM 83 CB LYS A 5 -9.162 -5.304 -0.365 1.00 0.00 C ATOM 84 CG LYS A 5 -9.272 -6.822 -0.218 1.00 0.00 C ATOM 85 CD LYS A 5 -10.729 -7.249 -0.398 1.00 0.00 C ATOM 86 CE LYS A 5 -11.014 -7.474 -1.885 1.00 0.00 C ATOM 87 NZ LYS A 5 -12.244 -8.315 -1.923 1.00 0.00 N ATOM 0 H LYS A 5 -9.292 -3.764 1.556 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.190 -5.629 0.521 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -10.039 -4.821 0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -9.134 -5.030 -1.420 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.643 -7.316 -0.959 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.911 -7.130 0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.923 -8.163 0.163 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.395 -6.483 -0.001 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.167 -6.528 -2.404 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.179 -7.975 -2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.501 -8.510 -2.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -12.067 -9.212 -1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -13.024 -7.810 -1.456 1.00 0.00 H new ATOM 101 N TRP A 6 -6.202 -3.107 0.032 1.00 0.00 N ATOM 102 CA TRP A 6 -5.451 -2.096 -0.763 1.00 0.00 C ATOM 103 C TRP A 6 -4.021 -2.571 -1.017 1.00 0.00 C ATOM 104 O TRP A 6 -3.440 -3.267 -0.209 1.00 0.00 O ATOM 105 CB TRP A 6 -5.464 -0.828 0.077 1.00 0.00 C ATOM 106 CG TRP A 6 -4.621 0.201 -0.584 1.00 0.00 C ATOM 107 CD1 TRP A 6 -3.295 0.108 -0.747 1.00 0.00 C ATOM 108 CD2 TRP A 6 -5.025 1.459 -1.179 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.842 1.243 -1.400 1.00 0.00 N ATOM 110 CE2 TRP A 6 -3.878 2.109 -1.686 1.00 0.00 C ATOM 111 CE3 TRP A 6 -6.265 2.090 -1.318 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -3.963 3.351 -2.316 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -6.360 3.341 -1.950 1.00 0.00 C ATOM 114 CH2 TRP A 6 -5.210 3.970 -2.449 1.00 0.00 C ATOM 0 H TRP A 6 -5.905 -3.206 1.003 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.901 -1.930 -1.742 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.485 -0.462 0.190 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.087 -1.036 1.078 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.679 -0.717 -0.422 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.866 1.417 -1.639 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -7.156 1.612 -0.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.074 3.830 -2.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -7.322 3.820 -2.052 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.287 4.931 -2.935 1.00 0.00 H new ATOM 125 N PRO A 7 -3.510 -2.177 -2.149 1.00 0.00 N ATOM 126 CA PRO A 7 -2.140 -2.560 -2.545 1.00 0.00 C ATOM 127 C PRO A 7 -1.116 -1.595 -1.935 1.00 0.00 C ATOM 128 O PRO A 7 -1.002 -0.457 -2.345 1.00 0.00 O ATOM 129 CB PRO A 7 -2.172 -2.440 -4.065 1.00 0.00 C ATOM 130 CG PRO A 7 -3.265 -1.458 -4.377 1.00 0.00 C ATOM 131 CD PRO A 7 -4.158 -1.340 -3.161 1.00 0.00 C ATOM 0 HA PRO A 7 -1.851 -3.554 -2.205 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.213 -2.093 -4.450 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.371 -3.406 -4.529 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.841 -0.487 -4.633 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.841 -1.792 -5.240 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.240 -0.306 -2.827 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.169 -1.687 -3.375 1.00 0.00 H new ATOM 139 N TRP A 8 -0.371 -2.045 -0.963 1.00 0.00 N ATOM 140 CA TRP A 8 0.645 -1.154 -0.332 1.00 0.00 C ATOM 141 C TRP A 8 1.517 -1.952 0.640 1.00 0.00 C ATOM 142 O TRP A 8 1.141 -2.190 1.771 1.00 0.00 O ATOM 143 CB TRP A 8 -0.157 -0.100 0.422 1.00 0.00 C ATOM 144 CG TRP A 8 0.747 0.996 0.893 1.00 0.00 C ATOM 145 CD1 TRP A 8 1.870 1.442 0.274 1.00 0.00 C ATOM 146 CD2 TRP A 8 0.601 1.791 2.088 1.00 0.00 C ATOM 147 NE1 TRP A 8 2.418 2.464 1.036 1.00 0.00 N ATOM 148 CE2 TRP A 8 1.665 2.714 2.166 1.00 0.00 C ATOM 149 CE3 TRP A 8 -0.356 1.787 3.102 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.774 3.611 3.229 1.00 0.00 C ATOM 151 CZ3 TRP A 8 -0.258 2.686 4.177 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.808 3.596 4.241 1.00 0.00 C ATOM 0 H TRP A 8 -0.421 -2.989 -0.579 1.00 0.00 H new ATOM 0 HA TRP A 8 1.311 -0.708 -1.070 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.932 0.310 -0.226 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.662 -0.556 1.273 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.270 1.065 -0.656 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.271 2.968 0.792 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.178 1.088 3.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.596 4.310 3.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.005 2.677 4.957 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.883 4.284 5.070 1.00 0.00 H new ATOM 163 N TRP A 9 2.676 -2.364 0.212 1.00 0.00 N ATOM 164 CA TRP A 9 3.573 -3.142 1.110 1.00 0.00 C ATOM 165 C TRP A 9 4.657 -2.229 1.693 1.00 0.00 C ATOM 166 O TRP A 9 5.683 -2.017 1.077 1.00 0.00 O ATOM 167 CB TRP A 9 4.193 -4.214 0.212 1.00 0.00 C ATOM 168 CG TRP A 9 4.100 -5.546 0.879 1.00 0.00 C ATOM 169 CD1 TRP A 9 3.801 -6.718 0.272 1.00 0.00 C ATOM 170 CD2 TRP A 9 4.305 -5.849 2.274 1.00 0.00 C ATOM 171 NE1 TRP A 9 3.811 -7.724 1.225 1.00 0.00 N ATOM 172 CE2 TRP A 9 4.119 -7.232 2.478 1.00 0.00 C ATOM 173 CE3 TRP A 9 4.634 -5.051 3.366 1.00 0.00 C ATOM 174 CZ2 TRP A 9 4.257 -7.806 3.744 1.00 0.00 C ATOM 175 CZ3 TRP A 9 4.776 -5.613 4.644 1.00 0.00 C ATOM 176 CH2 TRP A 9 4.586 -6.992 4.833 1.00 0.00 C ATOM 0 H TRP A 9 3.042 -2.195 -0.725 1.00 0.00 H new ATOM 0 HA TRP A 9 3.041 -3.578 1.955 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.677 -4.241 -0.748 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.236 -3.971 0.007 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.590 -6.848 -0.779 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.615 -8.705 1.026 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.781 -3.990 3.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.111 -8.867 3.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.032 -4.984 5.484 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.694 -7.423 5.817 1.00 0.00 H new ATOM 187 N PRO A 10 4.392 -1.722 2.867 1.00 0.00 N ATOM 188 CA PRO A 10 5.361 -0.822 3.547 1.00 0.00 C ATOM 189 C PRO A 10 6.619 -1.598 3.950 1.00 0.00 C ATOM 190 O PRO A 10 6.645 -2.281 4.954 1.00 0.00 O ATOM 191 CB PRO A 10 4.592 -0.336 4.776 1.00 0.00 C ATOM 192 CG PRO A 10 3.565 -1.393 5.021 1.00 0.00 C ATOM 193 CD PRO A 10 3.181 -1.928 3.670 1.00 0.00 C ATOM 0 HA PRO A 10 5.705 -0.002 2.917 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.252 -0.218 5.635 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.128 0.633 4.595 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.965 -2.185 5.654 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.698 -0.981 5.537 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.905 -2.981 3.718 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.327 -1.394 3.254 1.00 0.00 H new ATOM 201 N TRP A 11 7.658 -1.504 3.162 1.00 0.00 N ATOM 202 CA TRP A 11 8.923 -2.245 3.479 1.00 0.00 C ATOM 203 C TRP A 11 9.198 -2.225 4.979 1.00 0.00 C ATOM 204 O TRP A 11 8.981 -3.192 5.684 1.00 0.00 O ATOM 205 CB TRP A 11 10.080 -1.554 2.732 1.00 0.00 C ATOM 206 CG TRP A 11 9.653 -0.264 2.129 1.00 0.00 C ATOM 207 CD1 TRP A 11 9.274 0.841 2.800 1.00 0.00 C ATOM 208 CD2 TRP A 11 9.540 0.038 0.733 1.00 0.00 C ATOM 209 NE1 TRP A 11 8.953 1.827 1.875 1.00 0.00 N ATOM 210 CE2 TRP A 11 9.104 1.367 0.579 1.00 0.00 C ATOM 211 CE3 TRP A 11 9.788 -0.728 -0.398 1.00 0.00 C ATOM 212 CZ2 TRP A 11 8.916 1.925 -0.687 1.00 0.00 C ATOM 213 CZ3 TRP A 11 9.604 -0.184 -1.679 1.00 0.00 C ATOM 214 CH2 TRP A 11 9.169 1.146 -1.824 1.00 0.00 C ATOM 0 H TRP A 11 7.689 -0.945 2.309 1.00 0.00 H new ATOM 0 HA TRP A 11 8.827 -3.285 3.166 1.00 0.00 H new ATOM 0 HB2 TRP A 11 10.905 -1.378 3.422 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.454 -2.215 1.950 1.00 0.00 H new ATOM 0 HD1 TRP A 11 9.228 0.943 3.874 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.646 2.768 2.120 1.00 0.00 H new ATOM 0 HE3 TRP A 11 10.125 -1.749 -0.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.579 2.946 -0.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 9.797 -0.787 -2.554 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.030 1.566 -2.809 1.00 0.00 H new ATOM 225 N ARG A 12 9.676 -1.124 5.459 1.00 0.00 N ATOM 226 CA ARG A 12 9.988 -0.990 6.907 1.00 0.00 C ATOM 227 C ARG A 12 8.698 -1.024 7.733 1.00 0.00 C ATOM 228 O ARG A 12 7.912 -0.098 7.715 1.00 0.00 O ATOM 229 CB ARG A 12 10.688 0.365 7.010 1.00 0.00 C ATOM 230 CG ARG A 12 10.540 0.955 8.413 1.00 0.00 C ATOM 231 CD ARG A 12 11.428 0.181 9.388 1.00 0.00 C ATOM 232 NE ARG A 12 10.494 -0.705 10.131 1.00 0.00 N ATOM 233 CZ ARG A 12 10.940 -1.456 11.102 1.00 0.00 C ATOM 234 NH1 ARG A 12 11.695 -0.938 12.032 1.00 0.00 N ATOM 235 NH2 ARG A 12 10.631 -2.723 11.143 1.00 0.00 N ATOM 0 H ARG A 12 9.870 -0.291 4.903 1.00 0.00 H new ATOM 0 HA ARG A 12 10.609 -1.799 7.291 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.745 0.251 6.770 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.267 1.052 6.277 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.820 2.008 8.407 1.00 0.00 H new ATOM 0 HG3 ARG A 12 9.499 0.903 8.733 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.186 -0.397 8.859 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.955 0.855 10.063 1.00 0.00 H new ATOM 0 HE ARG A 12 9.505 -0.726 9.883 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.936 0.053 12.000 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.044 -1.524 12.791 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.041 -3.128 10.416 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.980 -3.309 11.902 1.00 0.00 H new ATOM 249 N ARG A 13 8.476 -2.088 8.456 1.00 0.00 N ATOM 250 CA ARG A 13 7.240 -2.186 9.282 1.00 0.00 C ATOM 251 C ARG A 13 7.273 -1.156 10.415 1.00 0.00 C ATOM 252 O ARG A 13 8.182 -1.148 11.222 1.00 0.00 O ATOM 253 CB ARG A 13 7.262 -3.606 9.847 1.00 0.00 C ATOM 254 CG ARG A 13 5.848 -4.186 9.820 1.00 0.00 C ATOM 255 CD ARG A 13 5.681 -5.174 10.977 1.00 0.00 C ATOM 256 NE ARG A 13 5.265 -6.451 10.333 1.00 0.00 N ATOM 257 CZ ARG A 13 4.015 -6.642 10.006 1.00 0.00 C ATOM 258 NH1 ARG A 13 3.149 -5.672 10.128 1.00 0.00 N ATOM 259 NH2 ARG A 13 3.630 -7.805 9.558 1.00 0.00 N ATOM 0 H ARG A 13 9.098 -2.894 8.510 1.00 0.00 H new ATOM 0 HA ARG A 13 6.338 -1.987 8.704 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.935 -4.232 9.261 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.644 -3.597 10.868 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.113 -3.385 9.902 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.667 -4.688 8.870 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.612 -5.296 11.530 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.931 -4.827 11.688 1.00 0.00 H new ATOM 0 HE ARG A 13 5.957 -7.177 10.147 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.448 -4.762 10.479 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.173 -5.824 9.872 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.305 -8.564 9.463 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.654 -7.955 9.302 1.00 0.00 H new HETATM 273 N NH2 A 14 6.309 -0.283 10.513 1.00 0.00 N TER 276 NH2 A 14