USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 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+ -110:sc= 0.0926 (180deg=-0.12) USER MOD Single : A 5 LYS NZ :NH3+ -136:sc= 1.35 (180deg=0.773) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.863 -2.024 1.969 1.00 13.05 N1+ ATOM 2 CA ILE A 1 2.674 -2.135 0.511 1.00 42.55 C ATOM 3 C ILE A 1 3.881 -2.888 -0.060 1.00 54.01 C ATOM 4 O ILE A 1 4.936 -2.836 0.568 1.00 63.12 O ATOM 5 CB ILE A 1 2.503 -0.727 -0.128 1.00 12.01 C ATOM 6 CG1 ILE A 1 3.689 0.241 0.138 1.00 44.53 C ATOM 7 CG2 ILE A 1 1.161 -0.093 0.293 1.00 74.11 C ATOM 8 CD1 ILE A 1 3.646 1.526 -0.701 1.00 54.05 C ATOM 0 H1 ILE A 1 2.174 -2.632 2.456 1.00 13.05 H new ATOM 0 H2 ILE A 1 3.827 -2.325 2.218 1.00 13.05 H new ATOM 0 H3 ILE A 1 2.722 -1.037 2.263 1.00 13.05 H new ATOM 0 HA ILE A 1 1.764 -2.688 0.279 1.00 42.55 H new ATOM 0 HB ILE A 1 2.499 -0.889 -1.206 1.00 12.01 H new ATOM 0 HG12 ILE A 1 3.696 0.509 1.194 1.00 44.53 H new ATOM 0 HG13 ILE A 1 4.624 -0.282 -0.064 1.00 44.53 H new ATOM 0 HG21 ILE A 1 1.064 0.891 -0.166 1.00 74.11 H new ATOM 0 HG22 ILE A 1 0.339 -0.729 -0.035 1.00 74.11 H new ATOM 0 HG23 ILE A 1 1.131 0.008 1.378 1.00 74.11 H new ATOM 0 HD11 ILE A 1 4.507 2.149 -0.457 1.00 54.05 H new ATOM 0 HD12 ILE A 1 3.671 1.270 -1.760 1.00 54.05 H new ATOM 0 HD13 ILE A 1 2.729 2.073 -0.482 1.00 54.05 H new ATOM 20 N LEU A 2 3.752 -3.570 -1.205 1.00 21.44 N ATOM 21 CA LEU A 2 4.848 -4.248 -1.899 1.00 70.42 C ATOM 22 C LEU A 2 4.452 -4.337 -3.384 1.00 34.23 C ATOM 23 O LEU A 2 3.542 -5.108 -3.684 1.00 72.50 O ATOM 24 CB LEU A 2 5.133 -5.622 -1.232 1.00 44.34 C ATOM 25 CG LEU A 2 6.479 -6.294 -1.603 1.00 4.44 C ATOM 26 CD1 LEU A 2 6.848 -7.355 -0.553 1.00 22.42 C ATOM 27 CD2 LEU A 2 6.481 -6.937 -3.002 1.00 4.14 C ATOM 0 H LEU A 2 2.857 -3.667 -1.685 1.00 21.44 H new ATOM 0 HA LEU A 2 5.788 -3.701 -1.829 1.00 70.42 H new ATOM 0 HB2 LEU A 2 5.102 -5.491 -0.150 1.00 44.34 H new ATOM 0 HB3 LEU A 2 4.325 -6.305 -1.494 1.00 44.34 H new ATOM 0 HG LEU A 2 7.222 -5.496 -1.619 1.00 4.44 H new ATOM 0 HD11 LEU A 2 7.796 -7.821 -0.824 1.00 22.42 H new ATOM 0 HD12 LEU A 2 6.942 -6.882 0.425 1.00 22.42 H new ATOM 0 HD13 LEU A 2 6.068 -8.115 -0.514 1.00 22.42 H new ATOM 0 HD21 LEU A 2 7.455 -7.388 -3.194 1.00 4.14 H new ATOM 0 HD22 LEU A 2 5.709 -7.705 -3.050 1.00 4.14 H new ATOM 0 HD23 LEU A 2 6.280 -6.174 -3.754 1.00 4.14 H new ATOM 39 N PRO A 3 5.060 -3.564 -4.312 1.00 25.24 N ATOM 40 CA PRO A 3 4.752 -3.668 -5.745 1.00 32.40 C ATOM 41 C PRO A 3 5.514 -4.840 -6.396 1.00 31.41 C ATOM 42 O PRO A 3 6.730 -4.981 -6.200 1.00 72.44 O ATOM 43 CB PRO A 3 5.227 -2.328 -6.329 1.00 12.33 C ATOM 44 CG PRO A 3 6.357 -1.876 -5.412 1.00 61.50 C ATOM 45 CD PRO A 3 5.993 -2.464 -4.046 1.00 13.42 C ATOM 0 HA PRO A 3 3.694 -3.859 -5.926 1.00 32.40 H new ATOM 0 HB2 PRO A 3 5.575 -2.446 -7.355 1.00 12.33 H new ATOM 0 HB3 PRO A 3 4.418 -1.597 -6.349 1.00 12.33 H new ATOM 0 HG2 PRO A 3 7.322 -2.244 -5.759 1.00 61.50 H new ATOM 0 HG3 PRO A 3 6.426 -0.789 -5.372 1.00 61.50 H new ATOM 0 HD2 PRO A 3 6.882 -2.824 -3.527 1.00 13.42 H new ATOM 0 HD3 PRO A 3 5.534 -1.710 -3.407 1.00 13.42 H new ATOM 53 N TRP A 4 4.810 -5.645 -7.199 1.00 0.24 N ATOM 54 CA TRP A 4 5.372 -6.647 -8.106 1.00 64.22 C ATOM 55 C TRP A 4 5.759 -5.955 -9.427 1.00 54.14 C ATOM 56 O TRP A 4 5.182 -4.934 -9.797 1.00 54.51 O ATOM 57 CB TRP A 4 4.325 -7.745 -8.401 1.00 71.03 C ATOM 58 CG TRP A 4 2.916 -7.320 -8.702 1.00 25.23 C ATOM 59 CD1 TRP A 4 2.453 -6.916 -9.907 1.00 61.40 C ATOM 60 CD2 TRP A 4 1.767 -7.287 -7.801 1.00 53.24 C ATOM 61 NE1 TRP A 4 1.106 -6.632 -9.812 1.00 64.03 N ATOM 62 CE2 TRP A 4 0.622 -6.858 -8.539 1.00 34.21 C ATOM 63 CE3 TRP A 4 1.569 -7.594 -6.434 1.00 73.24 C ATOM 64 CZ2 TRP A 4 -0.652 -6.749 -7.955 1.00 30.45 C ATOM 65 CZ3 TRP A 4 0.296 -7.492 -5.836 1.00 51.44 C ATOM 66 CH2 TRP A 4 -0.814 -7.072 -6.595 1.00 54.54 C ATOM 0 H TRP A 4 3.791 -5.613 -7.235 1.00 0.24 H new ATOM 0 HA TRP A 4 6.247 -7.104 -7.643 1.00 64.22 H new ATOM 0 HB2 TRP A 4 4.685 -8.329 -9.248 1.00 71.03 H new ATOM 0 HB3 TRP A 4 4.294 -8.415 -7.542 1.00 71.03 H new ATOM 0 HD1 TRP A 4 3.046 -6.829 -10.805 1.00 61.40 H new ATOM 0 HE1 TRP A 4 0.537 -6.296 -10.589 1.00 64.03 H new ATOM 0 HE3 TRP A 4 2.410 -7.913 -5.836 1.00 73.24 H new ATOM 0 HZ2 TRP A 4 -1.496 -6.421 -8.543 1.00 30.45 H new ATOM 0 HZ3 TRP A 4 0.171 -7.737 -4.792 1.00 51.44 H new ATOM 0 HH2 TRP A 4 -1.788 -6.998 -6.134 1.00 54.54 H new ATOM 77 N LYS A 5 6.779 -6.477 -10.115 1.00 13.12 N ATOM 78 CA LYS A 5 7.357 -5.904 -11.324 1.00 33.41 C ATOM 79 C LYS A 5 8.155 -6.972 -12.073 1.00 34.25 C ATOM 80 O LYS A 5 8.578 -7.955 -11.470 1.00 64.14 O ATOM 81 CB LYS A 5 8.167 -4.611 -11.044 1.00 71.11 C ATOM 82 CG LYS A 5 9.353 -4.692 -10.052 1.00 34.30 C ATOM 83 CD LYS A 5 8.920 -4.936 -8.597 1.00 0.41 C ATOM 84 CE LYS A 5 9.935 -4.520 -7.529 1.00 10.11 C ATOM 85 NZ LYS A 5 9.460 -4.945 -6.199 1.00 52.32 N1+ ATOM 0 H LYS A 5 7.238 -7.342 -9.831 1.00 13.12 H new ATOM 0 HA LYS A 5 6.546 -5.581 -11.976 1.00 33.41 H new ATOM 0 HB2 LYS A 5 8.553 -4.247 -11.996 1.00 71.11 H new ATOM 0 HB3 LYS A 5 7.473 -3.857 -10.673 1.00 71.11 H new ATOM 0 HG2 LYS A 5 10.022 -5.494 -10.363 1.00 34.30 H new ATOM 0 HG3 LYS A 5 9.923 -3.764 -10.102 1.00 34.30 H new ATOM 0 HD2 LYS A 5 7.989 -4.398 -8.418 1.00 0.41 H new ATOM 0 HD3 LYS A 5 8.703 -5.997 -8.474 1.00 0.41 H new ATOM 0 HE2 LYS A 5 10.905 -4.970 -7.740 1.00 10.11 H new ATOM 0 HE3 LYS A 5 10.075 -3.439 -7.548 1.00 10.11 H new ATOM 0 HZ1 LYS A 5 9.603 -4.174 -5.516 1.00 52.32 H new ATOM 0 HZ2 LYS A 5 8.448 -5.178 -6.250 1.00 52.32 H new ATOM 0 HZ3 LYS A 5 9.993 -5.783 -5.891 1.00 52.32 H new ATOM 99 N TRP A 6 8.371 -6.754 -13.376 1.00 42.03 N ATOM 100 CA TRP A 6 9.061 -7.669 -14.292 1.00 54.03 C ATOM 101 C TRP A 6 10.089 -6.934 -15.172 1.00 42.12 C ATOM 102 O TRP A 6 10.715 -7.534 -16.044 1.00 24.04 O ATOM 103 CB TRP A 6 8.030 -8.502 -15.087 1.00 2.03 C ATOM 104 CG TRP A 6 8.261 -9.983 -15.091 1.00 34.14 C ATOM 105 CD1 TRP A 6 7.742 -10.844 -14.188 1.00 72.43 C ATOM 106 CD2 TRP A 6 9.041 -10.799 -16.021 1.00 71.23 C ATOM 107 NE1 TRP A 6 8.143 -12.128 -14.491 1.00 31.14 N ATOM 108 CE2 TRP A 6 8.953 -12.163 -15.604 1.00 4.43 C ATOM 109 CE3 TRP A 6 9.816 -10.534 -17.176 1.00 11.14 C ATOM 110 CZ2 TRP A 6 9.606 -13.204 -16.286 1.00 12.35 C ATOM 111 CZ3 TRP A 6 10.474 -11.571 -17.872 1.00 54.45 C ATOM 112 CH2 TRP A 6 10.371 -12.904 -17.427 1.00 4.22 C ATOM 0 H TRP A 6 8.057 -5.901 -13.839 1.00 42.03 H new ATOM 0 HA TRP A 6 9.653 -8.377 -13.711 1.00 54.03 H new ATOM 0 HB2 TRP A 6 7.039 -8.308 -14.677 1.00 2.03 H new ATOM 0 HB3 TRP A 6 8.023 -8.150 -16.119 1.00 2.03 H new ATOM 0 HD1 TRP A 6 7.110 -10.569 -13.357 1.00 72.43 H new ATOM 0 HE1 TRP A 6 7.872 -12.953 -13.955 1.00 31.14 H new ATOM 0 HE3 TRP A 6 9.906 -9.518 -17.532 1.00 11.14 H new ATOM 0 HZ2 TRP A 6 9.521 -14.223 -15.938 1.00 12.35 H new ATOM 0 HZ3 TRP A 6 11.059 -11.342 -18.750 1.00 54.45 H new ATOM 0 HH2 TRP A 6 10.879 -13.694 -17.961 1.00 4.22 H new ATOM 123 N LYS A 7 10.277 -5.625 -14.953 1.00 12.23 N ATOM 124 CA LYS A 7 11.362 -4.833 -15.517 1.00 31.31 C ATOM 125 C LYS A 7 11.551 -3.597 -14.640 1.00 50.20 C ATOM 126 O LYS A 7 12.526 -3.518 -13.905 1.00 50.40 O ATOM 127 CB LYS A 7 11.172 -4.546 -17.031 1.00 12.21 C ATOM 128 CG LYS A 7 12.448 -4.081 -17.769 1.00 44.32 C ATOM 129 CD LYS A 7 13.643 -5.059 -17.726 1.00 71.34 C ATOM 130 CE LYS A 7 13.352 -6.455 -18.313 1.00 15.22 C ATOM 131 NZ LYS A 7 14.508 -7.360 -18.166 1.00 50.40 N1+ ATOM 0 H LYS A 7 9.655 -5.078 -14.359 1.00 12.23 H new ATOM 0 HA LYS A 7 12.294 -5.398 -15.500 1.00 31.31 H new ATOM 0 HB2 LYS A 7 10.799 -5.450 -17.513 1.00 12.21 H new ATOM 0 HB3 LYS A 7 10.403 -3.782 -17.148 1.00 12.21 H new ATOM 0 HG2 LYS A 7 12.194 -3.893 -18.812 1.00 44.32 H new ATOM 0 HG3 LYS A 7 12.766 -3.130 -17.342 1.00 44.32 H new ATOM 0 HD2 LYS A 7 14.477 -4.617 -18.271 1.00 71.34 H new ATOM 0 HD3 LYS A 7 13.964 -5.174 -16.691 1.00 71.34 H new ATOM 0 HE2 LYS A 7 12.486 -6.887 -17.812 1.00 15.22 H new ATOM 0 HE3 LYS A 7 13.096 -6.360 -19.368 1.00 15.22 H new ATOM 0 HZ1 LYS A 7 14.275 -8.289 -18.572 1.00 50.40 H new ATOM 0 HZ2 LYS A 7 15.328 -6.960 -18.665 1.00 50.40 H new ATOM 0 HZ3 LYS A 7 14.736 -7.470 -17.157 1.00 50.40 H new ATOM 145 N TRP A 8 10.572 -2.685 -14.673 1.00 41.44 N ATOM 146 CA TRP A 8 10.489 -1.500 -13.822 1.00 73.44 C ATOM 147 C TRP A 8 9.025 -1.332 -13.410 1.00 41.54 C ATOM 148 O TRP A 8 8.640 -1.773 -12.335 1.00 75.13 O ATOM 149 CB TRP A 8 11.172 -0.270 -14.468 1.00 34.12 C ATOM 150 CG TRP A 8 12.194 0.409 -13.608 1.00 2.54 C ATOM 151 CD1 TRP A 8 11.970 1.479 -12.811 1.00 33.11 C ATOM 152 CD2 TRP A 8 13.612 0.090 -13.463 1.00 52.40 C ATOM 153 NE1 TRP A 8 13.144 1.832 -12.177 1.00 33.45 N ATOM 154 CE2 TRP A 8 14.192 1.014 -12.542 1.00 32.13 C ATOM 155 CE3 TRP A 8 14.475 -0.883 -14.021 1.00 54.40 C ATOM 156 CZ2 TRP A 8 15.553 0.973 -12.192 1.00 50.03 C ATOM 157 CZ3 TRP A 8 15.841 -0.937 -13.677 1.00 3.32 C ATOM 158 CH2 TRP A 8 16.381 -0.011 -12.763 1.00 20.05 C ATOM 0 H TRP A 8 9.787 -2.759 -15.320 1.00 41.44 H new ATOM 0 HA TRP A 8 11.065 -1.617 -12.904 1.00 73.44 H new ATOM 0 HB2 TRP A 8 11.650 -0.584 -15.396 1.00 34.12 H new ATOM 0 HB3 TRP A 8 10.403 0.455 -14.735 1.00 34.12 H new ATOM 0 HD1 TRP A 8 11.020 1.979 -12.690 1.00 33.11 H new ATOM 0 HE1 TRP A 8 13.226 2.606 -11.517 1.00 33.45 H new ATOM 0 HE3 TRP A 8 14.079 -1.599 -14.725 1.00 54.40 H new ATOM 0 HZ2 TRP A 8 15.959 1.689 -11.492 1.00 50.03 H new ATOM 0 HZ3 TRP A 8 16.476 -1.692 -14.116 1.00 3.32 H new ATOM 0 HH2 TRP A 8 17.428 -0.056 -12.501 1.00 20.05 H new ATOM 169 N THR A 9 8.182 -0.813 -14.310 1.00 22.02 N ATOM 170 CA THR A 9 6.728 -0.736 -14.159 1.00 24.42 C ATOM 171 C THR A 9 6.117 -1.404 -15.410 1.00 42.43 C ATOM 172 O THR A 9 5.968 -0.735 -16.432 1.00 43.24 O ATOM 173 CB THR A 9 6.331 0.748 -13.948 1.00 33.00 C ATOM 174 OG1 THR A 9 6.830 1.153 -12.688 1.00 52.22 O ATOM 175 CG2 THR A 9 4.818 1.014 -13.900 1.00 23.00 C ATOM 0 H THR A 9 8.507 -0.422 -15.194 1.00 22.02 H new ATOM 0 HA THR A 9 6.345 -1.266 -13.287 1.00 24.42 H new ATOM 0 HB THR A 9 6.739 1.289 -14.802 1.00 33.00 H new ATOM 0 HG1 THR A 9 6.594 2.091 -12.529 1.00 52.22 H new ATOM 0 HG21 THR A 9 4.640 2.079 -13.749 1.00 23.00 H new ATOM 0 HG22 THR A 9 4.363 0.700 -14.839 1.00 23.00 H new ATOM 0 HG23 THR A 9 4.376 0.452 -13.077 1.00 23.00 H new ATOM 183 N PRO A 10 5.816 -2.724 -15.397 1.00 72.31 N ATOM 184 CA PRO A 10 5.320 -3.457 -16.578 1.00 13.34 C ATOM 185 C PRO A 10 3.791 -3.291 -16.759 1.00 11.34 C ATOM 186 O PRO A 10 3.066 -4.273 -16.915 1.00 21.44 O ATOM 187 CB PRO A 10 5.712 -4.915 -16.274 1.00 63.21 C ATOM 188 CG PRO A 10 5.554 -5.013 -14.765 1.00 40.42 C ATOM 189 CD PRO A 10 6.023 -3.642 -14.269 1.00 25.13 C ATOM 0 HA PRO A 10 5.742 -3.092 -17.515 1.00 13.34 H new ATOM 0 HB2 PRO A 10 5.065 -5.622 -16.793 1.00 63.21 H new ATOM 0 HB3 PRO A 10 6.734 -5.130 -16.586 1.00 63.21 H new ATOM 0 HG2 PRO A 10 4.520 -5.211 -14.481 1.00 40.42 H new ATOM 0 HG3 PRO A 10 6.159 -5.819 -14.349 1.00 40.42 H new ATOM 0 HD2 PRO A 10 5.453 -3.325 -13.395 1.00 25.13 H new ATOM 0 HD3 PRO A 10 7.072 -3.670 -13.973 1.00 25.13 H new ATOM 197 N TRP A 11 3.282 -2.057 -16.697 1.00 43.34 N ATOM 198 CA TRP A 11 1.855 -1.758 -16.646 1.00 24.04 C ATOM 199 C TRP A 11 1.225 -1.909 -18.041 1.00 33.15 C ATOM 200 O TRP A 11 1.722 -1.354 -19.017 1.00 53.21 O ATOM 201 CB TRP A 11 1.688 -0.307 -16.157 1.00 33.45 C ATOM 202 CG TRP A 11 0.287 0.118 -15.839 1.00 72.10 C ATOM 203 CD1 TRP A 11 -0.407 -0.249 -14.738 1.00 34.54 C ATOM 204 CD2 TRP A 11 -0.590 1.016 -16.585 1.00 20.22 C ATOM 205 NE1 TRP A 11 -1.649 0.352 -14.754 1.00 70.35 N ATOM 206 CE2 TRP A 11 -1.813 1.158 -15.861 1.00 11.11 C ATOM 207 CE3 TRP A 11 -0.471 1.743 -17.793 1.00 32.21 C ATOM 208 CZ2 TRP A 11 -2.859 1.985 -16.306 1.00 33.32 C ATOM 209 CZ3 TRP A 11 -1.514 2.576 -18.251 1.00 1.22 C ATOM 210 CH2 TRP A 11 -2.705 2.698 -17.510 1.00 11.23 C ATOM 0 H TRP A 11 3.867 -1.222 -16.681 1.00 43.34 H new ATOM 0 HA TRP A 11 1.356 -2.451 -15.969 1.00 24.04 H new ATOM 0 HB2 TRP A 11 2.300 -0.172 -15.265 1.00 33.45 H new ATOM 0 HB3 TRP A 11 2.086 0.362 -16.921 1.00 33.45 H new ATOM 0 HD1 TRP A 11 -0.045 -0.911 -13.965 1.00 34.54 H new ATOM 0 HE1 TRP A 11 -2.359 0.217 -14.035 1.00 70.35 H new ATOM 0 HE3 TRP A 11 0.435 1.659 -18.375 1.00 32.21 H new ATOM 0 HZ2 TRP A 11 -3.769 2.072 -15.731 1.00 33.32 H new ATOM 0 HZ3 TRP A 11 -1.398 3.123 -19.175 1.00 1.22 H new ATOM 0 HH2 TRP A 11 -3.499 3.338 -17.865 1.00 11.23 H new ATOM 221 N ARG A 12 0.144 -2.695 -18.140 1.00 34.13 N ATOM 222 CA ARG A 12 -0.779 -2.826 -19.280 1.00 15.00 C ATOM 223 C ARG A 12 -0.241 -3.578 -20.513 1.00 3.21 C ATOM 224 O ARG A 12 -1.062 -3.985 -21.331 1.00 51.12 O ATOM 225 CB ARG A 12 -1.432 -1.475 -19.672 1.00 4.32 C ATOM 226 CG ARG A 12 -2.537 -1.003 -18.710 1.00 12.22 C ATOM 227 CD ARG A 12 -3.899 -1.682 -18.950 1.00 54.22 C ATOM 228 NE ARG A 12 -4.235 -2.664 -17.898 1.00 12.40 N ATOM 229 CZ ARG A 12 -4.831 -3.857 -18.059 1.00 33.24 C ATOM 230 NH1 ARG A 12 -5.113 -4.327 -19.278 1.00 21.03 N ATOM 231 NH2 ARG A 12 -5.151 -4.584 -16.986 1.00 15.13 N1+ ATOM 0 H ARG A 12 -0.130 -3.302 -17.368 1.00 34.13 H new ATOM 0 HA ARG A 12 -1.554 -3.486 -18.891 1.00 15.00 H new ATOM 0 HB2 ARG A 12 -0.657 -0.710 -19.719 1.00 4.32 H new ATOM 0 HB3 ARG A 12 -1.853 -1.565 -20.674 1.00 4.32 H new ATOM 0 HG2 ARG A 12 -2.221 -1.196 -17.685 1.00 12.22 H new ATOM 0 HG3 ARG A 12 -2.656 0.076 -18.809 1.00 12.22 H new ATOM 0 HD2 ARG A 12 -4.678 -0.921 -18.994 1.00 54.22 H new ATOM 0 HD3 ARG A 12 -3.886 -2.182 -19.919 1.00 54.22 H new ATOM 0 HE ARG A 12 -3.987 -2.407 -16.943 1.00 12.40 H new ATOM 0 HH11 ARG A 12 -4.875 -3.778 -20.104 1.00 21.03 H new ATOM 0 HH12 ARG A 12 -5.566 -5.235 -19.382 1.00 21.03 H new ATOM 0 HH21 ARG A 12 -4.943 -4.233 -16.051 1.00 15.13 H new ATOM 0 HH22 ARG A 12 -5.604 -5.491 -17.101 1.00 15.13 H new ATOM 245 N ARG A 13 1.086 -3.746 -20.621 1.00 24.43 N ATOM 246 CA ARG A 13 1.987 -4.244 -21.681 1.00 44.35 C ATOM 247 C ARG A 13 1.545 -5.337 -22.693 1.00 71.43 C ATOM 248 O ARG A 13 2.392 -5.970 -23.323 1.00 53.24 O ATOM 249 CB ARG A 13 3.384 -4.514 -21.064 1.00 72.30 C ATOM 250 CG ARG A 13 3.461 -5.761 -20.146 1.00 62.32 C ATOM 251 CD ARG A 13 4.493 -6.816 -20.591 1.00 43.53 C ATOM 252 NE ARG A 13 4.141 -7.366 -21.908 1.00 43.34 N ATOM 253 CZ ARG A 13 4.509 -8.509 -22.493 1.00 70.04 C ATOM 254 NH1 ARG A 13 5.310 -9.381 -21.875 1.00 30.33 N ATOM 255 NH2 ARG A 13 4.052 -8.759 -23.719 1.00 31.23 N1+ ATOM 0 H ARG A 13 1.656 -3.487 -19.816 1.00 24.43 H new ATOM 0 HA ARG A 13 1.977 -3.417 -22.391 1.00 44.35 H new ATOM 0 HB2 ARG A 13 4.106 -4.631 -21.872 1.00 72.30 H new ATOM 0 HB3 ARG A 13 3.687 -3.639 -20.490 1.00 72.30 H new ATOM 0 HG2 ARG A 13 3.703 -5.438 -19.134 1.00 62.32 H new ATOM 0 HG3 ARG A 13 2.477 -6.228 -20.104 1.00 62.32 H new ATOM 0 HD2 ARG A 13 5.485 -6.366 -20.633 1.00 43.53 H new ATOM 0 HD3 ARG A 13 4.538 -7.620 -19.856 1.00 43.53 H new ATOM 0 HE ARG A 13 3.516 -6.782 -22.464 1.00 43.34 H new ATOM 0 HH11 ARG A 13 5.654 -9.180 -20.936 1.00 30.33 H new ATOM 0 HH12 ARG A 13 5.577 -10.247 -22.342 1.00 30.33 H new ATOM 0 HH21 ARG A 13 3.440 -8.087 -24.182 1.00 31.23 H new ATOM 0 HH22 ARG A 13 4.314 -9.623 -24.195 1.00 31.23 H new HETATM 269 N NH2 A 14 0.269 -5.624 -22.865 1.00 0.00 N TER 272 NH2 A 14