USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 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+ -114:sc= 0.155 (180deg=-0.138) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 2.549 -0.541 0.665 1.00 12.02 N1+ ATOM 2 CA ILE A 1 3.503 -1.645 0.469 1.00 14.00 C ATOM 3 C ILE A 1 4.227 -1.392 -0.858 1.00 32.34 C ATOM 4 O ILE A 1 3.667 -0.678 -1.686 1.00 32.34 O ATOM 5 CB ILE A 1 2.778 -3.021 0.501 1.00 14.20 C ATOM 6 CG1 ILE A 1 1.672 -3.180 -0.577 1.00 4.43 C ATOM 7 CG2 ILE A 1 2.232 -3.320 1.913 1.00 40.13 C ATOM 8 CD1 ILE A 1 1.163 -4.619 -0.735 1.00 52.44 C ATOM 0 H1 ILE A 1 2.837 0.025 1.489 1.00 12.02 H new ATOM 0 H2 ILE A 1 2.537 0.062 -0.182 1.00 12.02 H new ATOM 0 H3 ILE A 1 1.598 -0.929 0.827 1.00 12.02 H new ATOM 0 HA ILE A 1 4.232 -1.680 1.278 1.00 14.00 H new ATOM 0 HB ILE A 1 3.535 -3.763 0.248 1.00 14.20 H new ATOM 0 HG12 ILE A 1 0.832 -2.534 -0.321 1.00 4.43 H new ATOM 0 HG13 ILE A 1 2.059 -2.834 -1.535 1.00 4.43 H new ATOM 0 HG21 ILE A 1 1.729 -4.287 1.911 1.00 40.13 H new ATOM 0 HG22 ILE A 1 3.057 -3.341 2.625 1.00 40.13 H new ATOM 0 HG23 ILE A 1 1.524 -2.543 2.201 1.00 40.13 H new ATOM 0 HD11 ILE A 1 0.393 -4.650 -1.506 1.00 52.44 H new ATOM 0 HD12 ILE A 1 1.990 -5.268 -1.023 1.00 52.44 H new ATOM 0 HD13 ILE A 1 0.744 -4.963 0.211 1.00 52.44 H new ATOM 20 N LEU A 2 5.429 -1.941 -1.056 1.00 54.12 N ATOM 21 CA LEU A 2 6.199 -1.801 -2.291 1.00 5.41 C ATOM 22 C LEU A 2 6.141 -3.152 -3.034 1.00 32.15 C ATOM 23 O LEU A 2 6.702 -4.125 -2.526 1.00 21.53 O ATOM 24 CB LEU A 2 7.673 -1.482 -1.930 1.00 65.44 C ATOM 25 CG LEU A 2 7.898 -0.101 -1.263 1.00 23.31 C ATOM 26 CD1 LEU A 2 7.813 -0.156 0.274 1.00 35.13 C ATOM 27 CD2 LEU A 2 9.254 0.492 -1.679 1.00 11.51 C ATOM 0 H LEU A 2 5.901 -2.505 -0.349 1.00 54.12 H new ATOM 0 HA LEU A 2 5.796 -1.002 -2.913 1.00 5.41 H new ATOM 0 HB2 LEU A 2 8.043 -2.258 -1.260 1.00 65.44 H new ATOM 0 HB3 LEU A 2 8.273 -1.532 -2.838 1.00 65.44 H new ATOM 0 HG LEU A 2 7.090 0.540 -1.615 1.00 23.31 H new ATOM 0 HD11 LEU A 2 7.979 0.840 0.683 1.00 35.13 H new ATOM 0 HD12 LEU A 2 6.826 -0.511 0.571 1.00 35.13 H new ATOM 0 HD13 LEU A 2 8.574 -0.837 0.656 1.00 35.13 H new ATOM 0 HD21 LEU A 2 9.390 1.461 -1.199 1.00 11.51 H new ATOM 0 HD22 LEU A 2 10.055 -0.181 -1.372 1.00 11.51 H new ATOM 0 HD23 LEU A 2 9.280 0.617 -2.762 1.00 11.51 H new ATOM 39 N PRO A 3 5.453 -3.265 -4.191 1.00 74.53 N ATOM 40 CA PRO A 3 5.516 -4.468 -5.032 1.00 54.13 C ATOM 41 C PRO A 3 6.795 -4.441 -5.893 1.00 11.02 C ATOM 42 O PRO A 3 7.210 -3.379 -6.349 1.00 33.11 O ATOM 43 CB PRO A 3 4.259 -4.377 -5.912 1.00 60.12 C ATOM 44 CG PRO A 3 4.002 -2.883 -6.058 1.00 33.14 C ATOM 45 CD PRO A 3 4.524 -2.277 -4.752 1.00 44.40 C ATOM 0 HA PRO A 3 5.548 -5.393 -4.456 1.00 54.13 H new ATOM 0 HB2 PRO A 3 4.418 -4.849 -6.882 1.00 60.12 H new ATOM 0 HB3 PRO A 3 3.412 -4.882 -5.447 1.00 60.12 H new ATOM 0 HG2 PRO A 3 4.524 -2.473 -6.923 1.00 33.14 H new ATOM 0 HG3 PRO A 3 2.941 -2.674 -6.197 1.00 33.14 H new ATOM 0 HD2 PRO A 3 5.028 -1.328 -4.936 1.00 44.40 H new ATOM 0 HD3 PRO A 3 3.706 -2.075 -4.061 1.00 44.40 H new ATOM 53 N TRP A 4 7.410 -5.608 -6.120 1.00 42.12 N ATOM 54 CA TRP A 4 8.630 -5.767 -6.920 1.00 25.32 C ATOM 55 C TRP A 4 8.657 -7.158 -7.575 1.00 4.23 C ATOM 56 O TRP A 4 9.693 -7.820 -7.632 1.00 21.24 O ATOM 57 CB TRP A 4 9.878 -5.413 -6.082 1.00 13.23 C ATOM 58 CG TRP A 4 11.087 -4.955 -6.844 1.00 43.42 C ATOM 59 CD1 TRP A 4 12.271 -5.605 -6.914 1.00 4.25 C ATOM 60 CD2 TRP A 4 11.270 -3.712 -7.589 1.00 51.34 C ATOM 61 NE1 TRP A 4 13.179 -4.838 -7.618 1.00 14.12 N ATOM 62 CE2 TRP A 4 12.628 -3.641 -8.025 1.00 41.32 C ATOM 63 CE3 TRP A 4 10.432 -2.621 -7.921 1.00 23.13 C ATOM 64 CZ2 TRP A 4 13.140 -2.521 -8.703 1.00 1.22 C ATOM 65 CZ3 TRP A 4 10.925 -1.507 -8.629 1.00 53.23 C ATOM 66 CH2 TRP A 4 12.281 -1.449 -9.009 1.00 50.14 C ATOM 0 H TRP A 4 7.064 -6.490 -5.743 1.00 42.12 H new ATOM 0 HA TRP A 4 8.637 -5.058 -7.748 1.00 25.32 H new ATOM 0 HB2 TRP A 4 9.604 -4.630 -5.375 1.00 13.23 H new ATOM 0 HB3 TRP A 4 10.156 -6.289 -5.496 1.00 13.23 H new ATOM 0 HD1 TRP A 4 12.475 -6.575 -6.485 1.00 4.25 H new ATOM 0 HE1 TRP A 4 14.139 -5.122 -7.813 1.00 14.12 H new ATOM 0 HE3 TRP A 4 9.393 -2.643 -7.626 1.00 23.13 H new ATOM 0 HZ2 TRP A 4 14.182 -2.484 -8.986 1.00 1.22 H new ATOM 0 HZ3 TRP A 4 10.261 -0.694 -8.882 1.00 53.23 H new ATOM 0 HH2 TRP A 4 12.660 -0.584 -9.534 1.00 50.14 H new ATOM 77 N LYS A 5 7.489 -7.656 -8.005 1.00 53.05 N ATOM 78 CA LYS A 5 7.313 -8.979 -8.608 1.00 51.41 C ATOM 79 C LYS A 5 7.918 -8.991 -10.022 1.00 53.11 C ATOM 80 O LYS A 5 7.263 -8.601 -10.983 1.00 74.15 O ATOM 81 CB LYS A 5 5.802 -9.335 -8.632 1.00 70.51 C ATOM 82 CG LYS A 5 5.362 -10.320 -7.530 1.00 12.21 C ATOM 83 CD LYS A 5 5.529 -9.790 -6.094 1.00 52.32 C ATOM 84 CE LYS A 5 4.926 -10.724 -5.027 1.00 53.24 C ATOM 85 NZ LYS A 5 5.622 -12.025 -4.961 1.00 12.33 N1+ ATOM 0 H LYS A 5 6.617 -7.132 -7.940 1.00 53.05 H new ATOM 0 HA LYS A 5 7.833 -9.733 -8.016 1.00 51.41 H new ATOM 0 HB2 LYS A 5 5.223 -8.417 -8.534 1.00 70.51 H new ATOM 0 HB3 LYS A 5 5.557 -9.763 -9.604 1.00 70.51 H new ATOM 0 HG2 LYS A 5 4.315 -10.578 -7.689 1.00 12.21 H new ATOM 0 HG3 LYS A 5 5.937 -11.240 -7.633 1.00 12.21 H new ATOM 0 HD2 LYS A 5 6.590 -9.650 -5.887 1.00 52.32 H new ATOM 0 HD3 LYS A 5 5.057 -8.810 -6.018 1.00 52.32 H new ATOM 0 HE2 LYS A 5 4.976 -10.238 -4.052 1.00 53.24 H new ATOM 0 HE3 LYS A 5 3.871 -10.890 -5.247 1.00 53.24 H new ATOM 0 HZ1 LYS A 5 5.181 -12.618 -4.229 1.00 12.33 H new ATOM 0 HZ2 LYS A 5 5.553 -12.503 -5.882 1.00 12.33 H new ATOM 0 HZ3 LYS A 5 6.623 -11.872 -4.725 1.00 12.33 H new ATOM 99 N TRP A 6 9.194 -9.394 -10.106 1.00 64.30 N ATOM 100 CA TRP A 6 10.014 -9.475 -11.319 1.00 70.34 C ATOM 101 C TRP A 6 10.402 -8.068 -11.810 1.00 50.13 C ATOM 102 O TRP A 6 10.459 -7.805 -13.008 1.00 44.00 O ATOM 103 CB TRP A 6 9.388 -10.398 -12.390 1.00 70.52 C ATOM 104 CG TRP A 6 10.331 -10.970 -13.409 1.00 70.44 C ATOM 105 CD1 TRP A 6 11.420 -11.725 -13.135 1.00 20.31 C ATOM 106 CD2 TRP A 6 10.273 -10.868 -14.864 1.00 74.52 C ATOM 107 NE1 TRP A 6 12.039 -12.090 -14.313 1.00 54.34 N ATOM 108 CE2 TRP A 6 11.370 -11.599 -15.414 1.00 21.55 C ATOM 109 CE3 TRP A 6 9.398 -10.239 -15.781 1.00 74.02 C ATOM 110 CZ2 TRP A 6 11.583 -11.707 -16.799 1.00 74.04 C ATOM 111 CZ3 TRP A 6 9.599 -10.343 -17.173 1.00 32.11 C ATOM 112 CH2 TRP A 6 10.688 -11.077 -17.683 1.00 4.44 C ATOM 0 H TRP A 6 9.711 -9.690 -9.278 1.00 64.30 H new ATOM 0 HA TRP A 6 10.956 -9.967 -11.075 1.00 70.34 H new ATOM 0 HB2 TRP A 6 8.892 -11.224 -11.881 1.00 70.52 H new ATOM 0 HB3 TRP A 6 8.615 -9.837 -12.916 1.00 70.52 H new ATOM 0 HD1 TRP A 6 11.754 -12.000 -12.145 1.00 20.31 H new ATOM 0 HE1 TRP A 6 12.887 -12.654 -14.363 1.00 54.34 H new ATOM 0 HE3 TRP A 6 8.560 -9.668 -15.408 1.00 74.02 H new ATOM 0 HZ2 TRP A 6 12.424 -12.267 -17.180 1.00 74.04 H new ATOM 0 HZ3 TRP A 6 8.914 -9.857 -17.852 1.00 32.11 H new ATOM 0 HH2 TRP A 6 10.835 -11.156 -18.750 1.00 4.44 H new ATOM 123 N LYS A 7 10.610 -7.146 -10.857 1.00 42.02 N ATOM 124 CA LYS A 7 10.856 -5.722 -11.036 1.00 23.14 C ATOM 125 C LYS A 7 9.512 -4.998 -11.172 1.00 55.33 C ATOM 126 O LYS A 7 8.932 -4.597 -10.168 1.00 51.45 O ATOM 127 CB LYS A 7 11.938 -5.397 -12.101 1.00 20.14 C ATOM 128 CG LYS A 7 12.463 -3.954 -12.053 1.00 20.44 C ATOM 129 CD LYS A 7 13.558 -3.705 -13.099 1.00 72.45 C ATOM 130 CE LYS A 7 14.130 -2.281 -13.030 1.00 30.00 C ATOM 131 NZ LYS A 7 15.207 -2.084 -14.020 1.00 24.41 N1+ ATOM 0 H LYS A 7 10.609 -7.405 -9.870 1.00 42.02 H new ATOM 0 HA LYS A 7 11.334 -5.317 -10.144 1.00 23.14 H new ATOM 0 HB2 LYS A 7 12.777 -6.080 -11.969 1.00 20.14 H new ATOM 0 HB3 LYS A 7 11.524 -5.587 -13.091 1.00 20.14 H new ATOM 0 HG2 LYS A 7 11.638 -3.262 -12.221 1.00 20.44 H new ATOM 0 HG3 LYS A 7 12.857 -3.745 -11.059 1.00 20.44 H new ATOM 0 HD2 LYS A 7 14.364 -4.424 -12.953 1.00 72.45 H new ATOM 0 HD3 LYS A 7 13.151 -3.881 -14.095 1.00 72.45 H new ATOM 0 HE2 LYS A 7 13.334 -1.558 -13.208 1.00 30.00 H new ATOM 0 HE3 LYS A 7 14.515 -2.090 -12.028 1.00 30.00 H new ATOM 0 HZ1 LYS A 7 15.572 -1.113 -13.948 1.00 24.41 H new ATOM 0 HZ2 LYS A 7 15.977 -2.758 -13.834 1.00 24.41 H new ATOM 0 HZ3 LYS A 7 14.832 -2.242 -14.977 1.00 24.41 H new ATOM 145 N TRP A 8 9.010 -4.856 -12.401 1.00 24.00 N ATOM 146 CA TRP A 8 7.756 -4.194 -12.732 1.00 74.34 C ATOM 147 C TRP A 8 7.300 -4.693 -14.105 1.00 41.12 C ATOM 148 O TRP A 8 8.144 -4.981 -14.954 1.00 63.11 O ATOM 149 CB TRP A 8 7.915 -2.657 -12.669 1.00 33.53 C ATOM 150 CG TRP A 8 6.963 -1.954 -11.755 1.00 41.01 C ATOM 151 CD1 TRP A 8 7.181 -1.719 -10.442 1.00 22.22 C ATOM 152 CD2 TRP A 8 5.655 -1.377 -12.056 1.00 15.13 C ATOM 153 NE1 TRP A 8 6.109 -1.033 -9.911 1.00 63.31 N ATOM 154 CE2 TRP A 8 5.140 -0.784 -10.862 1.00 64.23 C ATOM 155 CE3 TRP A 8 4.850 -1.286 -13.218 1.00 30.21 C ATOM 156 CZ2 TRP A 8 3.899 -0.125 -10.826 1.00 23.24 C ATOM 157 CZ3 TRP A 8 3.600 -0.634 -13.191 1.00 4.32 C ATOM 158 CH2 TRP A 8 3.126 -0.052 -12.000 1.00 43.22 C ATOM 0 H TRP A 8 9.491 -5.217 -13.225 1.00 24.00 H new ATOM 0 HA TRP A 8 6.984 -4.441 -12.003 1.00 74.34 H new ATOM 0 HB2 TRP A 8 8.933 -2.426 -12.355 1.00 33.53 H new ATOM 0 HB3 TRP A 8 7.793 -2.254 -13.674 1.00 33.53 H new ATOM 0 HD1 TRP A 8 8.060 -2.022 -9.893 1.00 22.22 H new ATOM 0 HE1 TRP A 8 6.041 -0.745 -8.935 1.00 63.31 H new ATOM 0 HE3 TRP A 8 5.200 -1.724 -14.141 1.00 30.21 H new ATOM 0 HZ2 TRP A 8 3.543 0.320 -9.909 1.00 23.24 H new ATOM 0 HZ3 TRP A 8 3.003 -0.581 -14.089 1.00 4.32 H new ATOM 0 HH2 TRP A 8 2.170 0.450 -11.987 1.00 43.22 H new ATOM 169 N THR A 9 5.989 -4.757 -14.348 1.00 33.42 N ATOM 170 CA THR A 9 5.401 -5.257 -15.587 1.00 34.32 C ATOM 171 C THR A 9 4.259 -4.314 -16.029 1.00 73.42 C ATOM 172 O THR A 9 3.129 -4.460 -15.565 1.00 33.44 O ATOM 173 CB THR A 9 5.110 -6.780 -15.454 1.00 14.32 C ATOM 174 OG1 THR A 9 4.690 -7.334 -16.687 1.00 20.53 O ATOM 175 CG2 THR A 9 4.074 -7.172 -14.386 1.00 62.32 C ATOM 0 H THR A 9 5.291 -4.454 -13.669 1.00 33.42 H new ATOM 0 HA THR A 9 6.085 -5.223 -16.435 1.00 34.32 H new ATOM 0 HB THR A 9 6.069 -7.187 -15.133 1.00 14.32 H new ATOM 0 HG1 THR A 9 4.516 -8.292 -16.573 1.00 20.53 H new ATOM 0 HG21 THR A 9 3.949 -8.255 -14.380 1.00 62.32 H new ATOM 0 HG22 THR A 9 4.418 -6.841 -13.406 1.00 62.32 H new ATOM 0 HG23 THR A 9 3.119 -6.698 -14.614 1.00 62.32 H new ATOM 183 N PRO A 10 4.536 -3.277 -16.855 1.00 43.20 N ATOM 184 CA PRO A 10 3.492 -2.393 -17.384 1.00 42.11 C ATOM 185 C PRO A 10 2.813 -3.047 -18.606 1.00 31.10 C ATOM 186 O PRO A 10 3.477 -3.415 -19.577 1.00 15.52 O ATOM 187 CB PRO A 10 4.253 -1.116 -17.776 1.00 0.42 C ATOM 188 CG PRO A 10 5.650 -1.594 -18.150 1.00 41.04 C ATOM 189 CD PRO A 10 5.872 -2.821 -17.261 1.00 11.05 C ATOM 0 HA PRO A 10 2.694 -2.189 -16.670 1.00 42.11 H new ATOM 0 HB2 PRO A 10 3.771 -0.610 -18.612 1.00 0.42 H new ATOM 0 HB3 PRO A 10 4.286 -0.406 -16.950 1.00 0.42 H new ATOM 0 HG2 PRO A 10 5.714 -1.850 -19.207 1.00 41.04 H new ATOM 0 HG3 PRO A 10 6.399 -0.824 -17.962 1.00 41.04 H new ATOM 0 HD2 PRO A 10 6.403 -3.604 -17.803 1.00 11.05 H new ATOM 0 HD3 PRO A 10 6.478 -2.568 -16.391 1.00 11.05 H new ATOM 197 N TRP A 11 1.481 -3.141 -18.586 1.00 43.41 N ATOM 198 CA TRP A 11 0.611 -3.755 -19.595 1.00 13.13 C ATOM 199 C TRP A 11 0.453 -2.846 -20.839 1.00 2.44 C ATOM 200 O TRP A 11 -0.644 -2.422 -21.209 1.00 0.44 O ATOM 201 CB TRP A 11 -0.762 -4.057 -18.939 1.00 23.22 C ATOM 202 CG TRP A 11 -1.355 -2.980 -18.072 1.00 62.52 C ATOM 203 CD1 TRP A 11 -2.339 -2.125 -18.433 1.00 30.33 C ATOM 204 CD2 TRP A 11 -0.998 -2.623 -16.700 1.00 20.21 C ATOM 205 NE1 TRP A 11 -2.600 -1.256 -17.392 1.00 12.21 N ATOM 206 CE2 TRP A 11 -1.794 -1.507 -16.300 1.00 2.32 C ATOM 207 CE3 TRP A 11 -0.074 -3.128 -15.753 1.00 54.23 C ATOM 208 CZ2 TRP A 11 -1.662 -0.910 -15.033 1.00 72.42 C ATOM 209 CZ3 TRP A 11 0.073 -2.532 -14.484 1.00 20.41 C ATOM 210 CH2 TRP A 11 -0.717 -1.423 -14.125 1.00 52.42 C ATOM 0 H TRP A 11 0.942 -2.762 -17.807 1.00 43.41 H new ATOM 0 HA TRP A 11 1.062 -4.683 -19.947 1.00 13.13 H new ATOM 0 HB2 TRP A 11 -1.474 -4.284 -19.732 1.00 23.22 H new ATOM 0 HB3 TRP A 11 -0.658 -4.959 -18.336 1.00 23.22 H new ATOM 0 HD1 TRP A 11 -2.843 -2.122 -19.388 1.00 30.33 H new ATOM 0 HE1 TRP A 11 -3.303 -0.518 -17.426 1.00 12.21 H new ATOM 0 HE3 TRP A 11 0.530 -3.986 -16.008 1.00 54.23 H new ATOM 0 HZ2 TRP A 11 -2.279 -0.067 -14.760 1.00 72.42 H new ATOM 0 HZ3 TRP A 11 0.794 -2.928 -13.784 1.00 20.41 H new ATOM 0 HH2 TRP A 11 -0.598 -0.966 -13.154 1.00 52.42 H new ATOM 221 N ARG A 12 1.572 -2.540 -21.507 1.00 30.03 N ATOM 222 CA ARG A 12 1.688 -1.658 -22.671 1.00 54.20 C ATOM 223 C ARG A 12 1.142 -2.332 -23.951 1.00 32.10 C ATOM 224 O ARG A 12 1.881 -2.571 -24.906 1.00 2.31 O ATOM 225 CB ARG A 12 3.176 -1.266 -22.861 1.00 52.43 C ATOM 226 CG ARG A 12 3.797 -0.538 -21.656 1.00 63.02 C ATOM 227 CD ARG A 12 5.237 -0.064 -21.910 1.00 31.22 C ATOM 228 NE ARG A 12 5.268 1.261 -22.555 1.00 13.25 N ATOM 229 CZ ARG A 12 6.321 1.841 -23.150 1.00 2.11 C ATOM 230 NH1 ARG A 12 7.501 1.218 -23.219 1.00 55.23 N ATOM 231 NH2 ARG A 12 6.187 3.058 -23.680 1.00 65.14 N1+ ATOM 0 H ARG A 12 2.475 -2.926 -21.231 1.00 30.03 H new ATOM 0 HA ARG A 12 1.088 -0.765 -22.494 1.00 54.20 H new ATOM 0 HB2 ARG A 12 3.754 -2.168 -23.064 1.00 52.43 H new ATOM 0 HB3 ARG A 12 3.262 -0.628 -23.740 1.00 52.43 H new ATOM 0 HG2 ARG A 12 3.178 0.322 -21.401 1.00 63.02 H new ATOM 0 HG3 ARG A 12 3.788 -1.204 -20.793 1.00 63.02 H new ATOM 0 HD2 ARG A 12 5.778 -0.022 -20.965 1.00 31.22 H new ATOM 0 HD3 ARG A 12 5.753 -0.788 -22.541 1.00 31.22 H new ATOM 0 HE ARG A 12 4.397 1.793 -22.548 1.00 13.25 H new ATOM 0 HH11 ARG A 12 7.611 0.288 -22.816 1.00 55.23 H new ATOM 0 HH12 ARG A 12 8.292 1.673 -23.675 1.00 55.23 H new ATOM 0 HH21 ARG A 12 5.289 3.540 -23.631 1.00 65.14 H new ATOM 0 HH22 ARG A 12 6.982 3.507 -24.134 1.00 65.14 H new ATOM 245 N ARG A 13 -0.164 -2.622 -23.969 1.00 34.12 N ATOM 246 CA ARG A 13 -0.954 -3.267 -25.025 1.00 1.44 C ATOM 247 C ARG A 13 -1.063 -2.430 -26.327 1.00 32.01 C ATOM 248 O ARG A 13 -2.149 -2.202 -26.860 1.00 11.25 O ATOM 249 CB ARG A 13 -2.350 -3.617 -24.444 1.00 44.01 C ATOM 250 CG ARG A 13 -3.171 -2.426 -23.885 1.00 63.21 C ATOM 251 CD ARG A 13 -4.614 -2.371 -24.419 1.00 15.31 C ATOM 252 NE ARG A 13 -4.615 -2.026 -25.851 1.00 72.13 N ATOM 253 CZ ARG A 13 -5.638 -1.651 -26.625 1.00 22.30 C ATOM 254 NH1 ARG A 13 -6.869 -1.533 -26.123 1.00 4.41 N ATOM 255 NH2 ARG A 13 -5.407 -1.394 -27.913 1.00 11.02 N1+ ATOM 0 H ARG A 13 -0.751 -2.389 -23.168 1.00 34.12 H new ATOM 0 HA ARG A 13 -0.434 -4.175 -25.332 1.00 1.44 H new ATOM 0 HB2 ARG A 13 -2.936 -4.102 -25.225 1.00 44.01 H new ATOM 0 HB3 ARG A 13 -2.217 -4.347 -23.646 1.00 44.01 H new ATOM 0 HG2 ARG A 13 -3.197 -2.491 -22.797 1.00 63.21 H new ATOM 0 HG3 ARG A 13 -2.663 -1.495 -24.136 1.00 63.21 H new ATOM 0 HD2 ARG A 13 -5.102 -3.334 -24.269 1.00 15.31 H new ATOM 0 HD3 ARG A 13 -5.188 -1.633 -23.859 1.00 15.31 H new ATOM 0 HE ARG A 13 -3.709 -2.081 -26.317 1.00 72.13 H new ATOM 0 HH11 ARG A 13 -7.039 -1.730 -25.137 1.00 4.41 H new ATOM 0 HH12 ARG A 13 -7.640 -1.246 -26.726 1.00 4.41 H new ATOM 0 HH21 ARG A 13 -4.464 -1.485 -28.290 1.00 11.02 H new ATOM 0 HH22 ARG A 13 -6.174 -1.106 -28.521 1.00 11.02 H new HETATM 269 N NH2 A 14 0.052 -1.941 -26.845 1.00 0.00 N TER 272 NH2 A 14