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+ -111:sc= 0.148 (180deg=-0.179) USER MOD Single : A 5 LYS NZ :NH3+ -161:sc= 2.05 (180deg=1.38) 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 11.353 -0.040 1.591 1.00 4.22 N1+ ATOM 2 CA ILE A 1 10.139 -0.878 1.589 1.00 61.52 C ATOM 3 C ILE A 1 9.786 -1.202 0.129 1.00 0.34 C ATOM 4 O ILE A 1 10.426 -0.635 -0.751 1.00 11.23 O ATOM 5 CB ILE A 1 8.984 -0.172 2.353 1.00 71.22 C ATOM 6 CG1 ILE A 1 8.600 1.215 1.772 1.00 32.32 C ATOM 7 CG2 ILE A 1 9.298 -0.081 3.861 1.00 35.51 C ATOM 8 CD1 ILE A 1 7.274 1.765 2.315 1.00 1.03 C ATOM 0 H1 ILE A 1 12.149 -0.582 1.984 1.00 4.22 H new ATOM 0 H2 ILE A 1 11.578 0.248 0.617 1.00 4.22 H new ATOM 0 H3 ILE A 1 11.190 0.806 2.173 1.00 4.22 H new ATOM 0 HA ILE A 1 10.312 -1.816 2.117 1.00 61.52 H new ATOM 0 HB ILE A 1 8.104 -0.800 2.213 1.00 71.22 H new ATOM 0 HG12 ILE A 1 9.396 1.925 1.994 1.00 32.32 H new ATOM 0 HG13 ILE A 1 8.535 1.139 0.687 1.00 32.32 H new ATOM 0 HG21 ILE A 1 8.475 0.417 4.375 1.00 35.51 H new ATOM 0 HG22 ILE A 1 9.425 -1.084 4.267 1.00 35.51 H new ATOM 0 HG23 ILE A 1 10.215 0.489 4.008 1.00 35.51 H new ATOM 0 HD11 ILE A 1 7.071 2.737 1.864 1.00 1.03 H new ATOM 0 HD12 ILE A 1 6.466 1.075 2.069 1.00 1.03 H new ATOM 0 HD13 ILE A 1 7.341 1.874 3.397 1.00 1.03 H new ATOM 20 N LEU A 2 8.802 -2.082 -0.111 1.00 74.42 N ATOM 21 CA LEU A 2 8.201 -2.414 -1.414 1.00 50.35 C ATOM 22 C LEU A 2 9.098 -3.341 -2.270 1.00 22.23 C ATOM 23 O LEU A 2 9.803 -2.850 -3.154 1.00 54.21 O ATOM 24 CB LEU A 2 7.665 -1.157 -2.156 1.00 35.53 C ATOM 25 CG LEU A 2 6.857 -1.427 -3.450 1.00 32.23 C ATOM 26 CD1 LEU A 2 5.614 -2.305 -3.222 1.00 71.22 C ATOM 27 CD2 LEU A 2 6.454 -0.103 -4.119 1.00 72.14 C ATOM 0 H LEU A 2 8.377 -2.615 0.648 1.00 74.42 H new ATOM 0 HA LEU A 2 7.314 -3.014 -1.213 1.00 50.35 H new ATOM 0 HB2 LEU A 2 7.034 -0.594 -1.468 1.00 35.53 H new ATOM 0 HB3 LEU A 2 8.512 -0.518 -2.406 1.00 35.53 H new ATOM 0 HG LEU A 2 7.518 -1.988 -4.111 1.00 32.23 H new ATOM 0 HD11 LEU A 2 5.095 -2.454 -4.169 1.00 71.22 H new ATOM 0 HD12 LEU A 2 5.920 -3.271 -2.820 1.00 71.22 H new ATOM 0 HD13 LEU A 2 4.945 -1.813 -2.516 1.00 71.22 H new ATOM 0 HD21 LEU A 2 5.887 -0.312 -5.026 1.00 72.14 H new ATOM 0 HD22 LEU A 2 5.839 0.479 -3.433 1.00 72.14 H new ATOM 0 HD23 LEU A 2 7.350 0.464 -4.373 1.00 72.14 H new ATOM 39 N PRO A 3 9.088 -4.677 -2.048 1.00 1.43 N ATOM 40 CA PRO A 3 9.851 -5.614 -2.886 1.00 2.42 C ATOM 41 C PRO A 3 9.198 -5.800 -4.269 1.00 53.24 C ATOM 42 O PRO A 3 9.897 -5.827 -5.283 1.00 35.13 O ATOM 43 CB PRO A 3 9.876 -6.924 -2.085 1.00 40.33 C ATOM 44 CG PRO A 3 8.628 -6.878 -1.213 1.00 74.52 C ATOM 45 CD PRO A 3 8.369 -5.385 -0.982 1.00 1.22 C ATOM 0 HA PRO A 3 10.856 -5.249 -3.096 1.00 2.42 H new ATOM 0 HB2 PRO A 3 9.864 -7.791 -2.746 1.00 40.33 H new ATOM 0 HB3 PRO A 3 10.779 -6.998 -1.478 1.00 40.33 H new ATOM 0 HG2 PRO A 3 7.782 -7.355 -1.708 1.00 74.52 H new ATOM 0 HG3 PRO A 3 8.784 -7.403 -0.271 1.00 74.52 H new ATOM 0 HD2 PRO A 3 7.302 -5.164 -1.019 1.00 1.22 H new ATOM 0 HD3 PRO A 3 8.725 -5.075 0.000 1.00 1.22 H new ATOM 53 N TRP A 4 7.861 -5.854 -4.313 1.00 24.34 N ATOM 54 CA TRP A 4 7.017 -5.975 -5.502 1.00 31.50 C ATOM 55 C TRP A 4 7.129 -4.785 -6.470 1.00 0.20 C ATOM 56 O TRP A 4 7.626 -3.710 -6.127 1.00 34.03 O ATOM 57 CB TRP A 4 5.550 -6.155 -5.056 1.00 34.33 C ATOM 58 CG TRP A 4 5.131 -7.582 -4.902 1.00 24.21 C ATOM 59 CD1 TRP A 4 5.165 -8.298 -3.756 1.00 53.41 C ATOM 60 CD2 TRP A 4 4.617 -8.483 -5.928 1.00 60.22 C ATOM 61 NE1 TRP A 4 4.725 -9.581 -4.007 1.00 23.22 N ATOM 62 CE2 TRP A 4 4.370 -9.755 -5.328 1.00 51.42 C ATOM 63 CE3 TRP A 4 4.326 -8.357 -7.308 1.00 52.43 C ATOM 64 CZ2 TRP A 4 3.869 -10.846 -6.059 1.00 4.13 C ATOM 65 CZ3 TRP A 4 3.820 -9.443 -8.051 1.00 25.15 C ATOM 66 CH2 TRP A 4 3.593 -10.687 -7.429 1.00 22.30 C ATOM 0 H TRP A 4 7.305 -5.811 -3.459 1.00 24.34 H new ATOM 0 HA TRP A 4 7.370 -6.844 -6.057 1.00 31.50 H new ATOM 0 HB2 TRP A 4 5.404 -5.640 -4.107 1.00 34.33 H new ATOM 0 HB3 TRP A 4 4.898 -5.672 -5.784 1.00 34.33 H new ATOM 0 HD1 TRP A 4 5.486 -7.924 -2.795 1.00 53.41 H new ATOM 0 HE1 TRP A 4 4.669 -10.314 -3.300 1.00 23.22 H new ATOM 0 HE3 TRP A 4 4.495 -7.411 -7.801 1.00 52.43 H new ATOM 0 HZ2 TRP A 4 3.698 -11.796 -5.574 1.00 4.13 H new ATOM 0 HZ3 TRP A 4 3.605 -9.321 -9.102 1.00 25.15 H new ATOM 0 HH2 TRP A 4 3.208 -11.517 -8.003 1.00 22.30 H new ATOM 77 N LYS A 5 6.699 -5.002 -7.711 1.00 14.24 N ATOM 78 CA LYS A 5 6.485 -4.010 -8.753 1.00 2.32 C ATOM 79 C LYS A 5 5.461 -4.581 -9.744 1.00 34.13 C ATOM 80 O LYS A 5 5.255 -5.796 -9.794 1.00 14.12 O ATOM 81 CB LYS A 5 7.805 -3.494 -9.379 1.00 62.32 C ATOM 82 CG LYS A 5 8.789 -4.557 -9.918 1.00 4.24 C ATOM 83 CD LYS A 5 9.782 -5.165 -8.903 1.00 23.01 C ATOM 84 CE LYS A 5 10.744 -4.158 -8.239 1.00 54.13 C ATOM 85 NZ LYS A 5 10.285 -3.734 -6.902 1.00 63.12 N1+ ATOM 0 H LYS A 5 6.476 -5.944 -8.034 1.00 14.24 H new ATOM 0 HA LYS A 5 6.065 -3.097 -8.331 1.00 2.32 H new ATOM 0 HB2 LYS A 5 7.551 -2.821 -10.198 1.00 62.32 H new ATOM 0 HB3 LYS A 5 8.326 -2.900 -8.628 1.00 62.32 H new ATOM 0 HG2 LYS A 5 8.207 -5.370 -10.352 1.00 4.24 H new ATOM 0 HG3 LYS A 5 9.364 -4.108 -10.728 1.00 4.24 H new ATOM 0 HD2 LYS A 5 9.214 -5.670 -8.121 1.00 23.01 H new ATOM 0 HD3 LYS A 5 10.373 -5.927 -9.410 1.00 23.01 H new ATOM 0 HE2 LYS A 5 11.733 -4.608 -8.154 1.00 54.13 H new ATOM 0 HE3 LYS A 5 10.846 -3.282 -8.879 1.00 54.13 H new ATOM 0 HZ1 LYS A 5 10.761 -2.848 -6.636 1.00 63.12 H new ATOM 0 HZ2 LYS A 5 9.256 -3.582 -6.920 1.00 63.12 H new ATOM 0 HZ3 LYS A 5 10.514 -4.472 -6.206 1.00 63.12 H new ATOM 99 N TRP A 6 4.814 -3.708 -10.519 1.00 23.31 N ATOM 100 CA TRP A 6 3.702 -3.963 -11.441 1.00 72.30 C ATOM 101 C TRP A 6 4.180 -4.645 -12.743 1.00 11.05 C ATOM 102 O TRP A 6 3.885 -4.185 -13.845 1.00 53.44 O ATOM 103 CB TRP A 6 3.037 -2.600 -11.758 1.00 24.52 C ATOM 104 CG TRP A 6 2.710 -1.742 -10.570 1.00 34.13 C ATOM 105 CD1 TRP A 6 1.505 -1.672 -9.963 1.00 74.22 C ATOM 106 CD2 TRP A 6 3.591 -0.844 -9.821 1.00 50.12 C ATOM 107 NE1 TRP A 6 1.583 -0.815 -8.885 1.00 24.34 N ATOM 108 CE2 TRP A 6 2.846 -0.284 -8.739 1.00 43.21 C ATOM 109 CE3 TRP A 6 4.945 -0.444 -9.940 1.00 3.30 C ATOM 110 CZ2 TRP A 6 3.416 0.605 -7.811 1.00 52.34 C ATOM 111 CZ3 TRP A 6 5.529 0.446 -9.014 1.00 63.02 C ATOM 112 CH2 TRP A 6 4.768 0.966 -7.949 1.00 51.31 C ATOM 0 H TRP A 6 5.075 -2.722 -10.519 1.00 23.31 H new ATOM 0 HA TRP A 6 2.991 -4.645 -10.975 1.00 72.30 H new ATOM 0 HB2 TRP A 6 3.699 -2.038 -12.417 1.00 24.52 H new ATOM 0 HB3 TRP A 6 2.117 -2.786 -12.313 1.00 24.52 H new ATOM 0 HD1 TRP A 6 0.618 -2.204 -10.274 1.00 74.22 H new ATOM 0 HE1 TRP A 6 0.799 -0.600 -8.269 1.00 24.34 H new ATOM 0 HE3 TRP A 6 5.541 -0.828 -10.755 1.00 3.30 H new ATOM 0 HZ2 TRP A 6 2.823 1.006 -7.002 1.00 52.34 H new ATOM 0 HZ3 TRP A 6 6.565 0.730 -9.122 1.00 63.02 H new ATOM 0 HH2 TRP A 6 5.222 1.641 -7.239 1.00 51.31 H new ATOM 123 N LYS A 7 4.958 -5.728 -12.598 1.00 61.12 N ATOM 124 CA LYS A 7 5.862 -6.330 -13.583 1.00 11.33 C ATOM 125 C LYS A 7 7.143 -5.469 -13.681 1.00 20.33 C ATOM 126 O LYS A 7 7.306 -4.497 -12.942 1.00 52.21 O ATOM 127 CB LYS A 7 5.203 -6.628 -14.963 1.00 35.03 C ATOM 128 CG LYS A 7 3.806 -7.289 -14.954 1.00 12.41 C ATOM 129 CD LYS A 7 3.757 -8.726 -14.409 1.00 41.00 C ATOM 130 CE LYS A 7 2.331 -9.305 -14.491 1.00 35.42 C ATOM 131 NZ LYS A 7 2.261 -10.703 -14.023 1.00 44.33 N1+ ATOM 0 H LYS A 7 4.971 -6.245 -11.719 1.00 61.12 H new ATOM 0 HA LYS A 7 6.133 -7.324 -13.228 1.00 11.33 H new ATOM 0 HB2 LYS A 7 5.128 -5.689 -15.511 1.00 35.03 H new ATOM 0 HB3 LYS A 7 5.877 -7.273 -15.527 1.00 35.03 H new ATOM 0 HG2 LYS A 7 3.134 -6.670 -14.359 1.00 12.41 H new ATOM 0 HG3 LYS A 7 3.418 -7.292 -15.973 1.00 12.41 H new ATOM 0 HD2 LYS A 7 4.441 -9.356 -14.977 1.00 41.00 H new ATOM 0 HD3 LYS A 7 4.098 -8.737 -13.374 1.00 41.00 H new ATOM 0 HE2 LYS A 7 1.658 -8.691 -13.893 1.00 35.42 H new ATOM 0 HE3 LYS A 7 1.980 -9.252 -15.521 1.00 35.42 H new ATOM 0 HZ1 LYS A 7 1.282 -11.046 -14.098 1.00 44.33 H new ATOM 0 HZ2 LYS A 7 2.882 -11.297 -14.609 1.00 44.33 H new ATOM 0 HZ3 LYS A 7 2.570 -10.753 -13.031 1.00 44.33 H new ATOM 145 N TRP A 8 8.055 -5.830 -14.588 1.00 61.13 N ATOM 146 CA TRP A 8 9.155 -4.965 -15.025 1.00 31.24 C ATOM 147 C TRP A 8 8.783 -4.354 -16.384 1.00 71.52 C ATOM 148 O TRP A 8 8.953 -3.158 -16.599 1.00 23.14 O ATOM 149 CB TRP A 8 10.444 -5.794 -15.184 1.00 43.31 C ATOM 150 CG TRP A 8 11.202 -6.039 -13.914 1.00 75.45 C ATOM 151 CD1 TRP A 8 12.318 -5.373 -13.542 1.00 21.33 C ATOM 152 CD2 TRP A 8 10.947 -7.012 -12.851 1.00 14.52 C ATOM 153 NE1 TRP A 8 12.774 -5.865 -12.337 1.00 75.00 N ATOM 154 CE2 TRP A 8 11.980 -6.890 -11.871 1.00 41.33 C ATOM 155 CE3 TRP A 8 9.961 -8.001 -12.620 1.00 73.24 C ATOM 156 CZ2 TRP A 8 12.043 -7.718 -10.736 1.00 62.11 C ATOM 157 CZ3 TRP A 8 10.004 -8.826 -11.477 1.00 71.35 C ATOM 158 CH2 TRP A 8 11.046 -8.690 -10.538 1.00 53.34 C ATOM 0 H TRP A 8 8.050 -6.742 -15.045 1.00 61.13 H new ATOM 0 HA TRP A 8 9.322 -4.182 -14.285 1.00 31.24 H new ATOM 0 HB2 TRP A 8 10.187 -6.756 -15.627 1.00 43.31 H new ATOM 0 HB3 TRP A 8 11.101 -5.284 -15.889 1.00 43.31 H new ATOM 0 HD1 TRP A 8 12.782 -4.576 -14.104 1.00 21.33 H new ATOM 0 HE1 TRP A 8 13.598 -5.513 -11.850 1.00 75.00 H new ATOM 0 HE3 TRP A 8 9.160 -8.126 -13.333 1.00 73.24 H new ATOM 0 HZ2 TRP A 8 12.848 -7.609 -10.024 1.00 62.11 H new ATOM 0 HZ3 TRP A 8 9.234 -9.567 -11.320 1.00 71.35 H new ATOM 0 HH2 TRP A 8 11.079 -9.330 -9.669 1.00 53.34 H new ATOM 169 N THR A 9 8.222 -5.169 -17.285 1.00 70.10 N ATOM 170 CA THR A 9 7.884 -4.830 -18.661 1.00 12.24 C ATOM 171 C THR A 9 6.372 -5.028 -18.947 1.00 62.11 C ATOM 172 O THR A 9 6.016 -5.880 -19.764 1.00 10.20 O ATOM 173 CB THR A 9 8.828 -5.689 -19.550 1.00 54.24 C ATOM 174 OG1 THR A 9 8.847 -7.040 -19.094 1.00 40.01 O ATOM 175 CG2 THR A 9 10.277 -5.180 -19.561 1.00 62.11 C ATOM 0 H THR A 9 7.981 -6.133 -17.055 1.00 70.10 H new ATOM 0 HA THR A 9 8.041 -3.774 -18.879 1.00 12.24 H new ATOM 0 HB THR A 9 8.428 -5.616 -20.561 1.00 54.24 H new ATOM 0 HG1 THR A 9 9.444 -7.569 -19.664 1.00 40.01 H new ATOM 0 HG21 THR A 9 10.884 -5.823 -20.199 1.00 62.11 H new ATOM 0 HG22 THR A 9 10.301 -4.160 -19.945 1.00 62.11 H new ATOM 0 HG23 THR A 9 10.676 -5.196 -18.547 1.00 62.11 H new ATOM 183 N PRO A 10 5.447 -4.267 -18.311 1.00 21.42 N ATOM 184 CA PRO A 10 4.014 -4.365 -18.616 1.00 43.21 C ATOM 185 C PRO A 10 3.701 -3.698 -19.970 1.00 21.01 C ATOM 186 O PRO A 10 3.967 -2.509 -20.169 1.00 52.22 O ATOM 187 CB PRO A 10 3.316 -3.654 -17.446 1.00 63.35 C ATOM 188 CG PRO A 10 4.335 -2.648 -16.930 1.00 43.14 C ATOM 189 CD PRO A 10 5.692 -3.273 -17.260 1.00 62.14 C ATOM 0 HA PRO A 10 3.673 -5.396 -18.713 1.00 43.21 H new ATOM 0 HB2 PRO A 10 2.403 -3.157 -17.774 1.00 63.35 H new ATOM 0 HB3 PRO A 10 3.031 -4.362 -16.667 1.00 63.35 H new ATOM 0 HG2 PRO A 10 4.216 -1.679 -17.414 1.00 43.14 H new ATOM 0 HG3 PRO A 10 4.224 -2.484 -15.858 1.00 43.14 H new ATOM 0 HD2 PRO A 10 6.396 -2.514 -17.600 1.00 62.14 H new ATOM 0 HD3 PRO A 10 6.129 -3.741 -16.378 1.00 62.14 H new ATOM 197 N TRP A 11 3.137 -4.467 -20.905 1.00 63.43 N ATOM 198 CA TRP A 11 2.685 -4.002 -22.212 1.00 23.42 C ATOM 199 C TRP A 11 1.296 -3.356 -22.074 1.00 61.22 C ATOM 200 O TRP A 11 0.538 -3.702 -21.172 1.00 41.54 O ATOM 201 CB TRP A 11 2.585 -5.206 -23.178 1.00 43.11 C ATOM 202 CG TRP A 11 1.832 -6.418 -22.705 1.00 4.52 C ATOM 203 CD1 TRP A 11 0.541 -6.704 -22.992 1.00 24.51 C ATOM 204 CD2 TRP A 11 2.312 -7.523 -21.879 1.00 72.31 C ATOM 205 NE1 TRP A 11 0.190 -7.898 -22.396 1.00 43.50 N ATOM 206 CE2 TRP A 11 1.245 -8.455 -21.705 1.00 14.32 C ATOM 207 CE3 TRP A 11 3.546 -7.840 -21.263 1.00 5.02 C ATOM 208 CZ2 TRP A 11 1.395 -9.642 -20.967 1.00 70.23 C ATOM 209 CZ3 TRP A 11 3.709 -9.025 -20.517 1.00 62.24 C ATOM 210 CH2 TRP A 11 2.637 -9.928 -20.372 1.00 4.51 C ATOM 0 H TRP A 11 2.979 -5.465 -20.765 1.00 63.43 H new ATOM 0 HA TRP A 11 3.395 -3.272 -22.601 1.00 23.42 H new ATOM 0 HB2 TRP A 11 2.118 -4.859 -24.100 1.00 43.11 H new ATOM 0 HB3 TRP A 11 3.598 -5.518 -23.432 1.00 43.11 H new ATOM 0 HD1 TRP A 11 -0.114 -6.092 -23.595 1.00 24.51 H new ATOM 0 HE1 TRP A 11 -0.738 -8.318 -22.459 1.00 43.50 H new ATOM 0 HE3 TRP A 11 4.379 -7.161 -21.366 1.00 5.02 H new ATOM 0 HZ2 TRP A 11 0.566 -10.326 -20.858 1.00 70.23 H new ATOM 0 HZ3 TRP A 11 4.660 -9.242 -20.054 1.00 62.24 H new ATOM 0 HH2 TRP A 11 2.769 -10.838 -19.805 1.00 4.51 H new ATOM 221 N ARG A 12 0.968 -2.417 -22.976 1.00 74.40 N ATOM 222 CA ARG A 12 -0.304 -1.684 -23.038 1.00 42.33 C ATOM 223 C ARG A 12 -0.414 -0.675 -21.880 1.00 53.31 C ATOM 224 O ARG A 12 -1.363 -0.703 -21.100 1.00 1.05 O ATOM 225 CB ARG A 12 -1.544 -2.606 -23.203 1.00 32.01 C ATOM 226 CG ARG A 12 -1.550 -3.458 -24.488 1.00 52.35 C ATOM 227 CD ARG A 12 -1.992 -2.673 -25.738 1.00 71.43 C ATOM 228 NE ARG A 12 -1.730 -3.426 -26.978 1.00 75.25 N ATOM 229 CZ ARG A 12 -1.768 -2.943 -28.230 1.00 53.12 C ATOM 230 NH1 ARG A 12 -2.088 -1.666 -28.462 1.00 62.25 N ATOM 231 NH2 ARG A 12 -1.478 -3.744 -29.258 1.00 13.40 N1+ ATOM 0 H ARG A 12 1.613 -2.136 -23.715 1.00 74.40 H new ATOM 0 HA ARG A 12 -0.299 -1.100 -23.958 1.00 42.33 H new ATOM 0 HB2 ARG A 12 -1.601 -3.272 -22.342 1.00 32.01 H new ATOM 0 HB3 ARG A 12 -2.442 -1.989 -23.189 1.00 32.01 H new ATOM 0 HG2 ARG A 12 -0.550 -3.859 -24.654 1.00 52.35 H new ATOM 0 HG3 ARG A 12 -2.216 -4.309 -24.348 1.00 52.35 H new ATOM 0 HD2 ARG A 12 -3.056 -2.447 -25.668 1.00 71.43 H new ATOM 0 HD3 ARG A 12 -1.465 -1.719 -25.774 1.00 71.43 H new ATOM 0 HE ARG A 12 -1.496 -4.413 -26.874 1.00 75.25 H new ATOM 0 HH11 ARG A 12 -2.307 -1.045 -27.683 1.00 62.25 H new ATOM 0 HH12 ARG A 12 -2.113 -1.312 -29.418 1.00 62.25 H new ATOM 0 HH21 ARG A 12 -1.229 -4.719 -29.090 1.00 13.40 H new ATOM 0 HH22 ARG A 12 -1.506 -3.381 -30.211 1.00 13.40 H new ATOM 245 N ARG A 13 0.574 0.225 -21.783 1.00 14.22 N ATOM 246 CA ARG A 13 0.717 1.287 -20.784 1.00 60.55 C ATOM 247 C ARG A 13 -0.335 2.406 -20.976 1.00 12.14 C ATOM 248 O ARG A 13 -0.003 3.568 -21.168 1.00 52.11 O ATOM 249 CB ARG A 13 2.143 1.881 -20.912 1.00 71.01 C ATOM 250 CG ARG A 13 3.307 0.898 -20.667 1.00 62.12 C ATOM 251 CD ARG A 13 3.477 0.450 -19.207 1.00 22.41 C ATOM 252 NE ARG A 13 3.678 1.596 -18.299 1.00 2.43 N ATOM 253 CZ ARG A 13 4.845 2.145 -17.934 1.00 54.31 C ATOM 254 NH1 ARG A 13 6.002 1.666 -18.401 1.00 55.00 N ATOM 255 NH2 ARG A 13 4.847 3.187 -17.101 1.00 4.31 N1+ ATOM 0 H ARG A 13 1.347 0.228 -22.448 1.00 14.22 H new ATOM 0 HA ARG A 13 0.558 0.862 -19.793 1.00 60.55 H new ATOM 0 HB2 ARG A 13 2.252 2.301 -21.912 1.00 71.01 H new ATOM 0 HB3 ARG A 13 2.236 2.707 -20.207 1.00 71.01 H new ATOM 0 HG2 ARG A 13 3.155 0.015 -21.288 1.00 62.12 H new ATOM 0 HG3 ARG A 13 4.234 1.365 -20.999 1.00 62.12 H new ATOM 0 HD2 ARG A 13 2.596 -0.111 -18.894 1.00 22.41 H new ATOM 0 HD3 ARG A 13 4.328 -0.226 -19.132 1.00 22.41 H new ATOM 0 HE ARG A 13 2.836 2.017 -17.906 1.00 2.43 H new ATOM 0 HH11 ARG A 13 6.004 0.873 -19.043 1.00 55.00 H new ATOM 0 HH12 ARG A 13 6.883 2.093 -18.115 1.00 55.00 H new ATOM 0 HH21 ARG A 13 3.965 3.559 -16.748 1.00 4.31 H new ATOM 0 HH22 ARG A 13 5.730 3.612 -16.817 1.00 4.31 H new HETATM 269 N NH2 A 14 -1.614 2.066 -20.947 1.00 0.00 N TER 272 NH2 A 14