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+ 150:sc= 0.0569 (180deg=-0.0579) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -168:sc= 1.1 (180deg=0.96) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.794 2.379 -10.124 1.00 41.34 N1+ ATOM 2 CA ILE A 1 5.229 1.841 -8.826 1.00 1.33 C ATOM 3 C ILE A 1 4.795 0.371 -8.790 1.00 13.22 C ATOM 4 O ILE A 1 3.664 0.100 -9.188 1.00 43.32 O ATOM 5 CB ILE A 1 4.641 2.685 -7.651 1.00 11.11 C ATOM 6 CG1 ILE A 1 5.081 2.152 -6.265 1.00 20.31 C ATOM 7 CG2 ILE A 1 3.103 2.863 -7.716 1.00 74.14 C ATOM 8 CD1 ILE A 1 4.779 3.104 -5.097 1.00 54.01 C ATOM 0 H1 ILE A 1 4.589 3.394 -10.028 1.00 41.34 H new ATOM 0 H2 ILE A 1 5.549 2.243 -10.827 1.00 41.34 H new ATOM 0 H3 ILE A 1 3.936 1.881 -10.436 1.00 41.34 H new ATOM 0 HA ILE A 1 6.311 1.901 -8.705 1.00 1.33 H new ATOM 0 HB ILE A 1 5.069 3.679 -7.781 1.00 11.11 H new ATOM 0 HG12 ILE A 1 4.584 1.200 -6.080 1.00 20.31 H new ATOM 0 HG13 ILE A 1 6.152 1.953 -6.289 1.00 20.31 H new ATOM 0 HG21 ILE A 1 2.770 3.460 -6.867 1.00 74.14 H new ATOM 0 HG22 ILE A 1 2.834 3.369 -8.643 1.00 74.14 H new ATOM 0 HG23 ILE A 1 2.622 1.885 -7.684 1.00 74.14 H new ATOM 0 HD11 ILE A 1 5.119 2.654 -4.164 1.00 54.01 H new ATOM 0 HD12 ILE A 1 5.298 4.049 -5.255 1.00 54.01 H new ATOM 0 HD13 ILE A 1 3.705 3.284 -5.043 1.00 54.01 H new ATOM 20 N LEU A 2 5.672 -0.546 -8.366 1.00 65.31 N ATOM 21 CA LEU A 2 5.412 -1.969 -8.127 1.00 32.13 C ATOM 22 C LEU A 2 6.666 -2.522 -7.420 1.00 74.12 C ATOM 23 O LEU A 2 7.618 -2.862 -8.116 1.00 41.21 O ATOM 24 CB LEU A 2 5.062 -2.710 -9.449 1.00 11.25 C ATOM 25 CG LEU A 2 4.837 -4.239 -9.359 1.00 31.31 C ATOM 26 CD1 LEU A 2 3.885 -4.652 -8.222 1.00 62.03 C ATOM 27 CD2 LEU A 2 4.313 -4.765 -10.705 1.00 24.44 C ATOM 0 H LEU A 2 6.642 -0.298 -8.169 1.00 65.31 H new ATOM 0 HA LEU A 2 4.538 -2.124 -7.494 1.00 32.13 H new ATOM 0 HB2 LEU A 2 4.160 -2.259 -9.862 1.00 11.25 H new ATOM 0 HB3 LEU A 2 5.865 -2.527 -10.163 1.00 11.25 H new ATOM 0 HG LEU A 2 5.803 -4.687 -9.127 1.00 31.31 H new ATOM 0 HD11 LEU A 2 3.773 -5.736 -8.217 1.00 62.03 H new ATOM 0 HD12 LEU A 2 4.296 -4.326 -7.267 1.00 62.03 H new ATOM 0 HD13 LEU A 2 2.911 -4.187 -8.376 1.00 62.03 H new ATOM 0 HD21 LEU A 2 4.156 -5.842 -10.639 1.00 24.44 H new ATOM 0 HD22 LEU A 2 3.370 -4.274 -10.945 1.00 24.44 H new ATOM 0 HD23 LEU A 2 5.042 -4.552 -11.487 1.00 24.44 H new ATOM 39 N PRO A 3 6.733 -2.543 -6.070 1.00 22.55 N ATOM 40 CA PRO A 3 7.961 -2.919 -5.353 1.00 44.31 C ATOM 41 C PRO A 3 8.176 -4.441 -5.261 1.00 24.05 C ATOM 42 O PRO A 3 9.314 -4.908 -5.280 1.00 53.31 O ATOM 43 CB PRO A 3 7.775 -2.323 -3.950 1.00 35.01 C ATOM 44 CG PRO A 3 6.267 -2.283 -3.736 1.00 22.22 C ATOM 45 CD PRO A 3 5.693 -2.084 -5.141 1.00 4.33 C ATOM 0 HA PRO A 3 8.841 -2.547 -5.877 1.00 44.31 H new ATOM 0 HB2 PRO A 3 8.265 -2.935 -3.193 1.00 35.01 H new ATOM 0 HB3 PRO A 3 8.210 -1.326 -3.884 1.00 35.01 H new ATOM 0 HG2 PRO A 3 5.904 -3.207 -3.285 1.00 22.22 H new ATOM 0 HG3 PRO A 3 5.981 -1.469 -3.070 1.00 22.22 H new ATOM 0 HD2 PRO A 3 4.773 -2.655 -5.272 1.00 4.33 H new ATOM 0 HD3 PRO A 3 5.446 -1.037 -5.317 1.00 4.33 H new ATOM 53 N TRP A 4 7.099 -5.230 -5.141 1.00 43.21 N ATOM 54 CA TRP A 4 7.140 -6.666 -4.861 1.00 14.14 C ATOM 55 C TRP A 4 7.487 -7.498 -6.110 1.00 34.13 C ATOM 56 O TRP A 4 6.675 -8.268 -6.634 1.00 1.30 O ATOM 57 CB TRP A 4 5.804 -7.092 -4.218 1.00 33.43 C ATOM 58 CG TRP A 4 5.619 -6.547 -2.831 1.00 55.50 C ATOM 59 CD1 TRP A 4 4.648 -5.693 -2.434 1.00 14.40 C ATOM 60 CD2 TRP A 4 6.449 -6.787 -1.651 1.00 31.05 C ATOM 61 NE1 TRP A 4 4.834 -5.375 -1.103 1.00 33.35 N ATOM 62 CE2 TRP A 4 5.932 -6.012 -0.569 1.00 22.02 C ATOM 63 CE3 TRP A 4 7.592 -7.579 -1.382 1.00 5.35 C ATOM 64 CZ2 TRP A 4 6.526 -6.009 0.706 1.00 21.51 C ATOM 65 CZ3 TRP A 4 8.196 -7.585 -0.107 1.00 11.21 C ATOM 66 CH2 TRP A 4 7.667 -6.799 0.934 1.00 65.40 C ATOM 0 H TRP A 4 6.149 -4.873 -5.240 1.00 43.21 H new ATOM 0 HA TRP A 4 7.946 -6.865 -4.155 1.00 14.14 H new ATOM 0 HB2 TRP A 4 4.981 -6.755 -4.848 1.00 33.43 H new ATOM 0 HB3 TRP A 4 5.754 -8.180 -4.184 1.00 33.43 H new ATOM 0 HD1 TRP A 4 3.852 -5.318 -3.060 1.00 14.40 H new ATOM 0 HE1 TRP A 4 4.230 -4.743 -0.578 1.00 33.35 H new ATOM 0 HE3 TRP A 4 8.009 -8.190 -2.168 1.00 5.35 H new ATOM 0 HZ2 TRP A 4 6.111 -5.407 1.501 1.00 21.51 H new ATOM 0 HZ3 TRP A 4 9.069 -8.196 0.071 1.00 11.21 H new ATOM 0 HH2 TRP A 4 8.137 -6.803 1.907 1.00 65.40 H new ATOM 77 N LYS A 5 8.742 -7.333 -6.551 1.00 61.13 N ATOM 78 CA LYS A 5 9.476 -8.013 -7.618 1.00 61.31 C ATOM 79 C LYS A 5 8.995 -7.503 -8.987 1.00 71.14 C ATOM 80 O LYS A 5 7.856 -7.790 -9.349 1.00 60.01 O ATOM 81 CB LYS A 5 9.418 -9.562 -7.499 1.00 33.31 C ATOM 82 CG LYS A 5 9.759 -10.173 -6.118 1.00 1.43 C ATOM 83 CD LYS A 5 11.243 -10.096 -5.711 1.00 15.24 C ATOM 84 CE LYS A 5 11.512 -10.838 -4.384 1.00 2.31 C ATOM 85 NZ LYS A 5 12.939 -10.818 -4.000 1.00 2.24 N1+ ATOM 0 H LYS A 5 9.336 -6.631 -6.110 1.00 61.13 H new ATOM 0 HA LYS A 5 10.532 -7.765 -7.514 1.00 61.31 H new ATOM 0 HB2 LYS A 5 8.414 -9.886 -7.774 1.00 33.31 H new ATOM 0 HB3 LYS A 5 10.102 -9.984 -8.235 1.00 33.31 H new ATOM 0 HG2 LYS A 5 9.164 -9.666 -5.358 1.00 1.43 H new ATOM 0 HG3 LYS A 5 9.453 -11.219 -6.117 1.00 1.43 H new ATOM 0 HD2 LYS A 5 11.859 -10.527 -6.500 1.00 15.24 H new ATOM 0 HD3 LYS A 5 11.539 -9.052 -5.610 1.00 15.24 H new ATOM 0 HE2 LYS A 5 10.920 -10.382 -3.591 1.00 2.31 H new ATOM 0 HE3 LYS A 5 11.179 -11.872 -4.476 1.00 2.31 H new ATOM 0 HZ1 LYS A 5 13.064 -11.329 -3.103 1.00 2.24 H new ATOM 0 HZ2 LYS A 5 13.505 -11.277 -4.742 1.00 2.24 H new ATOM 0 HZ3 LYS A 5 13.254 -9.834 -3.884 1.00 2.24 H new ATOM 99 N TRP A 6 9.874 -6.820 -9.735 1.00 73.03 N ATOM 100 CA TRP A 6 9.696 -6.085 -10.999 1.00 53.42 C ATOM 101 C TRP A 6 8.378 -6.269 -11.778 1.00 51.34 C ATOM 102 O TRP A 6 7.407 -5.566 -11.514 1.00 1.45 O ATOM 103 CB TRP A 6 10.965 -6.214 -11.870 1.00 52.03 C ATOM 104 CG TRP A 6 12.250 -5.740 -11.262 1.00 63.10 C ATOM 105 CD1 TRP A 6 13.066 -6.476 -10.470 1.00 62.14 C ATOM 106 CD2 TRP A 6 12.908 -4.448 -11.427 1.00 71.23 C ATOM 107 NE1 TRP A 6 14.161 -5.717 -10.110 1.00 23.42 N ATOM 108 CE2 TRP A 6 14.129 -4.465 -10.688 1.00 62.42 C ATOM 109 CE3 TRP A 6 12.612 -3.268 -12.149 1.00 64.32 C ATOM 110 CZ2 TRP A 6 15.012 -3.371 -10.668 1.00 50.22 C ATOM 111 CZ3 TRP A 6 13.492 -2.166 -12.142 1.00 62.41 C ATOM 112 CH2 TRP A 6 14.691 -2.216 -11.404 1.00 4.23 C ATOM 0 H TRP A 6 10.846 -6.762 -9.432 1.00 73.03 H new ATOM 0 HA TRP A 6 9.566 -5.049 -10.687 1.00 53.42 H new ATOM 0 HB2 TRP A 6 11.085 -7.262 -12.144 1.00 52.03 H new ATOM 0 HB3 TRP A 6 10.801 -5.660 -12.794 1.00 52.03 H new ATOM 0 HD1 TRP A 6 12.888 -7.497 -10.167 1.00 62.14 H new ATOM 0 HE1 TRP A 6 14.904 -6.042 -9.491 1.00 23.42 H new ATOM 0 HE3 TRP A 6 11.695 -3.210 -12.716 1.00 64.32 H new ATOM 0 HZ2 TRP A 6 15.926 -3.417 -10.094 1.00 50.22 H new ATOM 0 HZ3 TRP A 6 13.245 -1.278 -12.706 1.00 62.41 H new ATOM 0 HH2 TRP A 6 15.362 -1.370 -11.403 1.00 4.23 H new ATOM 123 N LYS A 7 8.368 -7.220 -12.725 1.00 32.05 N ATOM 124 CA LYS A 7 7.347 -7.512 -13.738 1.00 2.23 C ATOM 125 C LYS A 7 7.474 -6.536 -14.925 1.00 11.15 C ATOM 126 O LYS A 7 7.653 -5.335 -14.733 1.00 1.23 O ATOM 127 CB LYS A 7 5.879 -7.585 -13.231 1.00 0.25 C ATOM 128 CG LYS A 7 5.555 -8.207 -11.858 1.00 42.50 C ATOM 129 CD LYS A 7 6.172 -9.580 -11.542 1.00 50.02 C ATOM 130 CE LYS A 7 5.641 -10.186 -10.225 1.00 71.34 C ATOM 131 NZ LYS A 7 5.652 -9.207 -9.118 1.00 51.41 N1+ ATOM 0 H LYS A 7 9.153 -7.866 -12.807 1.00 32.05 H new ATOM 0 HA LYS A 7 7.563 -8.531 -14.058 1.00 2.23 H new ATOM 0 HB2 LYS A 7 5.491 -6.567 -13.222 1.00 0.25 H new ATOM 0 HB3 LYS A 7 5.308 -8.138 -13.977 1.00 0.25 H new ATOM 0 HG2 LYS A 7 5.876 -7.507 -11.086 1.00 42.50 H new ATOM 0 HG3 LYS A 7 4.472 -8.297 -11.776 1.00 42.50 H new ATOM 0 HD2 LYS A 7 5.961 -10.265 -12.363 1.00 50.02 H new ATOM 0 HD3 LYS A 7 7.256 -9.481 -11.480 1.00 50.02 H new ATOM 0 HE2 LYS A 7 4.624 -10.549 -10.377 1.00 71.34 H new ATOM 0 HE3 LYS A 7 6.250 -11.048 -9.952 1.00 71.34 H new ATOM 0 HZ1 LYS A 7 5.485 -9.699 -8.217 1.00 51.41 H new ATOM 0 HZ2 LYS A 7 6.576 -8.730 -9.086 1.00 51.41 H new ATOM 0 HZ3 LYS A 7 4.903 -8.502 -9.271 1.00 51.41 H new ATOM 145 N TRP A 8 7.311 -7.027 -16.158 1.00 1.22 N ATOM 146 CA TRP A 8 7.308 -6.213 -17.378 1.00 23.13 C ATOM 147 C TRP A 8 5.922 -5.560 -17.571 1.00 72.14 C ATOM 148 O TRP A 8 5.164 -5.924 -18.468 1.00 30.12 O ATOM 149 CB TRP A 8 7.650 -7.113 -18.585 1.00 4.35 C ATOM 150 CG TRP A 8 9.016 -7.730 -18.569 1.00 34.54 C ATOM 151 CD1 TRP A 8 10.152 -7.111 -18.961 1.00 11.42 C ATOM 152 CD2 TRP A 8 9.412 -9.074 -18.156 1.00 52.11 C ATOM 153 NE1 TRP A 8 11.220 -7.972 -18.813 1.00 22.42 N ATOM 154 CE2 TRP A 8 10.826 -9.198 -18.322 1.00 41.13 C ATOM 155 CE3 TRP A 8 8.723 -10.211 -17.669 1.00 71.44 C ATOM 156 CZ2 TRP A 8 11.520 -10.382 -18.015 1.00 74.35 C ATOM 157 CZ3 TRP A 8 9.407 -11.406 -17.361 1.00 1.33 C ATOM 158 CH2 TRP A 8 10.803 -11.492 -17.532 1.00 45.33 C ATOM 0 H TRP A 8 7.175 -8.021 -16.339 1.00 1.22 H new ATOM 0 HA TRP A 8 8.053 -5.422 -17.295 1.00 23.13 H new ATOM 0 HB2 TRP A 8 6.911 -7.912 -18.640 1.00 4.35 H new ATOM 0 HB3 TRP A 8 7.549 -6.522 -19.495 1.00 4.35 H new ATOM 0 HD1 TRP A 8 10.214 -6.099 -19.333 1.00 11.42 H new ATOM 0 HE1 TRP A 8 12.185 -7.730 -19.040 1.00 22.42 H new ATOM 0 HE3 TRP A 8 7.653 -10.163 -17.531 1.00 71.44 H new ATOM 0 HZ2 TRP A 8 12.590 -10.439 -18.148 1.00 74.35 H new ATOM 0 HZ3 TRP A 8 8.858 -12.259 -16.992 1.00 1.33 H new ATOM 0 HH2 TRP A 8 11.322 -12.409 -17.293 1.00 45.33 H new ATOM 169 N THR A 9 5.569 -4.609 -16.699 1.00 22.45 N ATOM 170 CA THR A 9 4.326 -3.837 -16.764 1.00 10.21 C ATOM 171 C THR A 9 4.536 -2.388 -16.261 1.00 23.51 C ATOM 172 O THR A 9 4.006 -2.018 -15.211 1.00 4.32 O ATOM 173 CB THR A 9 3.151 -4.681 -16.179 1.00 10.11 C ATOM 174 OG1 THR A 9 1.875 -4.125 -16.446 1.00 30.03 O ATOM 175 CG2 THR A 9 3.242 -4.956 -14.669 1.00 63.24 C ATOM 0 H THR A 9 6.157 -4.349 -15.907 1.00 22.45 H new ATOM 0 HA THR A 9 4.007 -3.655 -17.790 1.00 10.21 H new ATOM 0 HB THR A 9 3.262 -5.629 -16.705 1.00 10.11 H new ATOM 0 HG1 THR A 9 1.181 -4.697 -16.057 1.00 30.03 H new ATOM 0 HG21 THR A 9 2.383 -5.548 -14.355 1.00 63.24 H new ATOM 0 HG22 THR A 9 4.159 -5.504 -14.454 1.00 63.24 H new ATOM 0 HG23 THR A 9 3.249 -4.010 -14.127 1.00 63.24 H new ATOM 183 N PRO A 10 5.337 -1.548 -16.963 1.00 14.11 N ATOM 184 CA PRO A 10 5.513 -0.136 -16.590 1.00 41.04 C ATOM 185 C PRO A 10 4.269 0.693 -16.962 1.00 20.35 C ATOM 186 O PRO A 10 3.743 1.439 -16.134 1.00 73.14 O ATOM 187 CB PRO A 10 6.762 0.319 -17.364 1.00 72.12 C ATOM 188 CG PRO A 10 6.828 -0.591 -18.583 1.00 45.10 C ATOM 189 CD PRO A 10 6.149 -1.889 -18.139 1.00 25.34 C ATOM 0 HA PRO A 10 5.637 -0.000 -15.516 1.00 41.04 H new ATOM 0 HB2 PRO A 10 6.684 1.366 -17.658 1.00 72.12 H new ATOM 0 HB3 PRO A 10 7.660 0.225 -16.753 1.00 72.12 H new ATOM 0 HG2 PRO A 10 6.314 -0.148 -19.436 1.00 45.10 H new ATOM 0 HG3 PRO A 10 7.859 -0.768 -18.889 1.00 45.10 H new ATOM 0 HD2 PRO A 10 5.527 -2.295 -18.937 1.00 25.34 H new ATOM 0 HD3 PRO A 10 6.889 -2.651 -17.893 1.00 25.34 H new ATOM 197 N TRP A 11 3.770 0.520 -18.192 1.00 44.24 N ATOM 198 CA TRP A 11 2.520 1.078 -18.688 1.00 15.25 C ATOM 199 C TRP A 11 1.371 0.175 -18.212 1.00 71.23 C ATOM 200 O TRP A 11 1.346 -1.024 -18.491 1.00 44.34 O ATOM 201 CB TRP A 11 2.530 1.109 -20.240 1.00 70.42 C ATOM 202 CG TRP A 11 3.314 0.052 -20.970 1.00 33.14 C ATOM 203 CD1 TRP A 11 2.927 -1.228 -21.180 1.00 64.32 C ATOM 204 CD2 TRP A 11 4.630 0.174 -21.593 1.00 45.32 C ATOM 205 NE1 TRP A 11 3.920 -1.909 -21.855 1.00 32.31 N ATOM 206 CE2 TRP A 11 4.992 -1.094 -22.142 1.00 55.52 C ATOM 207 CE3 TRP A 11 5.562 1.228 -21.749 1.00 1.33 C ATOM 208 CZ2 TRP A 11 6.213 -1.307 -22.806 1.00 61.45 C ATOM 209 CZ3 TRP A 11 6.791 1.027 -22.411 1.00 51.41 C ATOM 210 CH2 TRP A 11 7.117 -0.238 -22.939 1.00 23.11 C ATOM 0 H TRP A 11 4.253 -0.039 -18.895 1.00 44.24 H new ATOM 0 HA TRP A 11 2.395 2.094 -18.315 1.00 15.25 H new ATOM 0 HB2 TRP A 11 1.496 1.050 -20.580 1.00 70.42 H new ATOM 0 HB3 TRP A 11 2.913 2.081 -20.551 1.00 70.42 H new ATOM 0 HD1 TRP A 11 1.984 -1.652 -20.867 1.00 64.32 H new ATOM 0 HE1 TRP A 11 3.866 -2.895 -22.110 1.00 32.31 H new ATOM 0 HE3 TRP A 11 5.327 2.205 -21.353 1.00 1.33 H new ATOM 0 HZ2 TRP A 11 6.454 -2.280 -23.209 1.00 61.45 H new ATOM 0 HZ3 TRP A 11 7.486 1.847 -22.514 1.00 51.41 H new ATOM 0 HH2 TRP A 11 8.060 -0.386 -23.445 1.00 23.11 H new ATOM 221 N ARG A 12 0.382 0.751 -17.520 1.00 21.03 N ATOM 222 CA ARG A 12 -0.802 0.034 -17.050 1.00 23.30 C ATOM 223 C ARG A 12 -1.825 -0.021 -18.200 1.00 74.42 C ATOM 224 O ARG A 12 -2.822 0.699 -18.200 1.00 51.40 O ATOM 225 CB ARG A 12 -1.387 0.756 -15.816 1.00 52.41 C ATOM 226 CG ARG A 12 -0.402 0.820 -14.632 1.00 20.31 C ATOM 227 CD ARG A 12 -1.089 1.192 -13.308 1.00 74.32 C ATOM 228 NE ARG A 12 -1.636 -0.005 -12.632 1.00 13.01 N ATOM 229 CZ ARG A 12 -2.881 -0.194 -12.164 1.00 70.45 C ATOM 230 NH1 ARG A 12 -3.820 0.745 -12.299 1.00 1.42 N ATOM 231 NH2 ARG A 12 -3.189 -1.344 -11.559 1.00 24.32 N1+ ATOM 0 H ARG A 12 0.384 1.740 -17.269 1.00 21.03 H new ATOM 0 HA ARG A 12 -0.545 -0.983 -16.753 1.00 23.30 H new ATOM 0 HB2 ARG A 12 -1.675 1.769 -16.097 1.00 52.41 H new ATOM 0 HB3 ARG A 12 -2.295 0.243 -15.499 1.00 52.41 H new ATOM 0 HG2 ARG A 12 0.091 -0.146 -14.522 1.00 20.31 H new ATOM 0 HG3 ARG A 12 0.376 1.551 -14.851 1.00 20.31 H new ATOM 0 HD2 ARG A 12 -0.374 1.688 -12.652 1.00 74.32 H new ATOM 0 HD3 ARG A 12 -1.893 1.903 -13.500 1.00 74.32 H new ATOM 0 HE ARG A 12 -0.988 -0.783 -12.506 1.00 13.01 H new ATOM 0 HH11 ARG A 12 -3.598 1.625 -12.764 1.00 1.42 H new ATOM 0 HH12 ARG A 12 -4.760 0.582 -11.937 1.00 1.42 H new ATOM 0 HH21 ARG A 12 -2.481 -2.071 -11.455 1.00 24.32 H new ATOM 0 HH22 ARG A 12 -4.132 -1.495 -11.201 1.00 24.32 H new ATOM 245 N ARG A 13 -1.525 -0.865 -19.195 1.00 53.25 N ATOM 246 CA ARG A 13 -2.224 -1.113 -20.460 1.00 53.31 C ATOM 247 C ARG A 13 -3.672 -1.648 -20.308 1.00 15.10 C ATOM 248 O ARG A 13 -4.040 -2.680 -20.871 1.00 54.44 O ATOM 249 CB ARG A 13 -1.339 -2.055 -21.319 1.00 24.03 C ATOM 250 CG ARG A 13 -0.969 -3.411 -20.663 1.00 32.04 C ATOM 251 CD ARG A 13 -1.237 -4.625 -21.567 1.00 60.34 C ATOM 252 NE ARG A 13 -2.684 -4.792 -21.769 1.00 65.14 N ATOM 253 CZ ARG A 13 -3.340 -5.814 -22.324 1.00 74.14 C ATOM 254 NH1 ARG A 13 -2.687 -6.890 -22.769 1.00 62.54 N ATOM 255 NH2 ARG A 13 -4.666 -5.737 -22.426 1.00 51.44 N1+ ATOM 0 H ARG A 13 -0.696 -1.455 -19.124 1.00 53.25 H new ATOM 0 HA ARG A 13 -2.363 -0.154 -20.959 1.00 53.31 H new ATOM 0 HB2 ARG A 13 -1.857 -2.255 -22.257 1.00 24.03 H new ATOM 0 HB3 ARG A 13 -0.417 -1.530 -21.569 1.00 24.03 H new ATOM 0 HG2 ARG A 13 0.086 -3.397 -20.390 1.00 32.04 H new ATOM 0 HG3 ARG A 13 -1.535 -3.525 -19.739 1.00 32.04 H new ATOM 0 HD2 ARG A 13 -0.741 -4.490 -22.528 1.00 60.34 H new ATOM 0 HD3 ARG A 13 -0.818 -5.524 -21.116 1.00 60.34 H new ATOM 0 HE ARG A 13 -3.266 -4.022 -21.440 1.00 65.14 H new ATOM 0 HH11 ARG A 13 -1.671 -6.940 -22.688 1.00 62.54 H new ATOM 0 HH12 ARG A 13 -3.204 -7.662 -23.190 1.00 62.54 H new ATOM 0 HH21 ARG A 13 -5.157 -4.911 -22.084 1.00 51.44 H new ATOM 0 HH22 ARG A 13 -5.191 -6.504 -22.846 1.00 51.44 H new HETATM 269 N NH2 A 14 -4.511 -0.971 -19.541 1.00 0.00 N TER 272 NH2 A 14