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+ 144:sc= 0.164 (180deg=-0.0439) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 1.29 (180deg=1.29) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0247 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 6.446 -2.991 6.493 1.00 21.01 N1+ ATOM 2 CA ILE A 1 6.340 -2.323 5.182 1.00 2.20 C ATOM 3 C ILE A 1 7.060 -3.221 4.166 1.00 61.22 C ATOM 4 O ILE A 1 7.926 -3.984 4.585 1.00 74.34 O ATOM 5 CB ILE A 1 6.915 -0.875 5.261 1.00 41.42 C ATOM 6 CG1 ILE A 1 6.702 -0.077 3.952 1.00 43.23 C ATOM 7 CG2 ILE A 1 8.395 -0.827 5.711 1.00 34.23 C ATOM 8 CD1 ILE A 1 6.911 1.438 4.103 1.00 5.14 C ATOM 0 H1 ILE A 1 6.558 -2.275 7.239 1.00 21.01 H new ATOM 0 H2 ILE A 1 5.584 -3.545 6.671 1.00 21.01 H new ATOM 0 H3 ILE A 1 7.271 -3.625 6.494 1.00 21.01 H new ATOM 0 HA ILE A 1 5.304 -2.198 4.866 1.00 2.20 H new ATOM 0 HB ILE A 1 6.335 -0.383 6.042 1.00 41.42 H new ATOM 0 HG12 ILE A 1 7.387 -0.454 3.193 1.00 43.23 H new ATOM 0 HG13 ILE A 1 5.691 -0.259 3.588 1.00 43.23 H new ATOM 0 HG21 ILE A 1 8.732 0.209 5.745 1.00 34.23 H new ATOM 0 HG22 ILE A 1 8.489 -1.271 6.702 1.00 34.23 H new ATOM 0 HG23 ILE A 1 9.009 -1.385 5.004 1.00 34.23 H new ATOM 0 HD11 ILE A 1 6.744 1.926 3.143 1.00 5.14 H new ATOM 0 HD12 ILE A 1 6.208 1.831 4.837 1.00 5.14 H new ATOM 0 HD13 ILE A 1 7.930 1.633 4.436 1.00 5.14 H new ATOM 20 N LEU A 2 6.718 -3.153 2.874 1.00 63.23 N ATOM 21 CA LEU A 2 7.393 -3.861 1.787 1.00 12.51 C ATOM 22 C LEU A 2 7.256 -2.987 0.526 1.00 20.02 C ATOM 23 O LEU A 2 6.137 -2.537 0.265 1.00 12.13 O ATOM 24 CB LEU A 2 6.797 -5.281 1.630 1.00 4.45 C ATOM 25 CG LEU A 2 7.552 -6.210 0.652 1.00 44.32 C ATOM 26 CD1 LEU A 2 8.860 -6.744 1.259 1.00 23.20 C ATOM 27 CD2 LEU A 2 6.660 -7.381 0.215 1.00 11.10 C ATOM 0 H LEU A 2 5.937 -2.583 2.549 1.00 63.23 H new ATOM 0 HA LEU A 2 8.454 -4.013 1.987 1.00 12.51 H new ATOM 0 HB2 LEU A 2 6.771 -5.757 2.610 1.00 4.45 H new ATOM 0 HB3 LEU A 2 5.764 -5.189 1.293 1.00 4.45 H new ATOM 0 HG LEU A 2 7.809 -5.611 -0.222 1.00 44.32 H new ATOM 0 HD11 LEU A 2 9.358 -7.392 0.538 1.00 23.20 H new ATOM 0 HD12 LEU A 2 9.514 -5.908 1.507 1.00 23.20 H new ATOM 0 HD13 LEU A 2 8.637 -7.311 2.163 1.00 23.20 H new ATOM 0 HD21 LEU A 2 7.212 -8.022 -0.473 1.00 11.10 H new ATOM 0 HD22 LEU A 2 6.363 -7.959 1.090 1.00 11.10 H new ATOM 0 HD23 LEU A 2 5.771 -6.995 -0.283 1.00 11.10 H new ATOM 39 N PRO A 3 8.332 -2.710 -0.245 1.00 20.41 N ATOM 40 CA PRO A 3 8.236 -1.875 -1.451 1.00 71.42 C ATOM 41 C PRO A 3 7.672 -2.638 -2.667 1.00 61.44 C ATOM 42 O PRO A 3 6.873 -2.071 -3.411 1.00 62.40 O ATOM 43 CB PRO A 3 9.682 -1.422 -1.713 1.00 5.11 C ATOM 44 CG PRO A 3 10.554 -2.523 -1.124 1.00 52.34 C ATOM 45 CD PRO A 3 9.724 -3.081 0.035 1.00 10.34 C ATOM 0 HA PRO A 3 7.545 -1.045 -1.302 1.00 71.42 H new ATOM 0 HB2 PRO A 3 9.870 -1.298 -2.780 1.00 5.11 H new ATOM 0 HB3 PRO A 3 9.886 -0.461 -1.240 1.00 5.11 H new ATOM 0 HG2 PRO A 3 10.775 -3.294 -1.862 1.00 52.34 H new ATOM 0 HG3 PRO A 3 11.510 -2.131 -0.777 1.00 52.34 H new ATOM 0 HD2 PRO A 3 9.832 -4.163 0.106 1.00 10.34 H new ATOM 0 HD3 PRO A 3 10.054 -2.665 0.987 1.00 10.34 H new ATOM 53 N TRP A 4 8.077 -3.907 -2.829 1.00 13.13 N ATOM 54 CA TRP A 4 7.967 -4.820 -3.976 1.00 33.15 C ATOM 55 C TRP A 4 6.899 -4.548 -5.054 1.00 64.21 C ATOM 56 O TRP A 4 5.705 -4.642 -4.778 1.00 41.12 O ATOM 57 CB TRP A 4 7.954 -6.286 -3.493 1.00 62.40 C ATOM 58 CG TRP A 4 9.286 -6.950 -3.303 1.00 4.44 C ATOM 59 CD1 TRP A 4 10.274 -6.531 -2.478 1.00 4.31 C ATOM 60 CD2 TRP A 4 9.790 -8.164 -3.945 1.00 3.11 C ATOM 61 NE1 TRP A 4 11.352 -7.389 -2.576 1.00 74.33 N ATOM 62 CE2 TRP A 4 11.108 -8.420 -3.460 1.00 12.10 C ATOM 63 CE3 TRP A 4 9.262 -9.089 -4.878 1.00 71.20 C ATOM 64 CZ2 TRP A 4 11.863 -9.531 -3.879 1.00 33.52 C ATOM 65 CZ3 TRP A 4 10.002 -10.214 -5.296 1.00 52.43 C ATOM 66 CH2 TRP A 4 11.303 -10.432 -4.803 1.00 72.52 C ATOM 0 H TRP A 4 8.551 -4.377 -2.057 1.00 13.13 H new ATOM 0 HA TRP A 4 8.871 -4.600 -4.544 1.00 33.15 H new ATOM 0 HB2 TRP A 4 7.417 -6.326 -2.545 1.00 62.40 H new ATOM 0 HB3 TRP A 4 7.381 -6.874 -4.210 1.00 62.40 H new ATOM 0 HD1 TRP A 4 10.227 -5.660 -1.841 1.00 4.31 H new ATOM 0 HE1 TRP A 4 12.223 -7.274 -2.058 1.00 74.33 H new ATOM 0 HE3 TRP A 4 8.272 -8.929 -5.278 1.00 71.20 H new ATOM 0 HZ2 TRP A 4 12.860 -9.690 -3.496 1.00 33.52 H new ATOM 0 HZ3 TRP A 4 9.569 -10.912 -5.998 1.00 52.43 H new ATOM 0 HH2 TRP A 4 11.870 -11.290 -5.134 1.00 72.52 H new ATOM 77 N LYS A 5 7.353 -4.275 -6.282 1.00 21.24 N ATOM 78 CA LYS A 5 6.677 -4.423 -7.568 1.00 42.14 C ATOM 79 C LYS A 5 7.768 -4.858 -8.555 1.00 13.12 C ATOM 80 O LYS A 5 8.939 -4.524 -8.351 1.00 45.20 O ATOM 81 CB LYS A 5 5.930 -3.148 -8.040 1.00 70.43 C ATOM 82 CG LYS A 5 4.597 -2.864 -7.319 1.00 70.40 C ATOM 83 CD LYS A 5 4.759 -1.927 -6.112 1.00 42.41 C ATOM 84 CE LYS A 5 3.741 -2.200 -4.993 1.00 24.31 C ATOM 85 NZ LYS A 5 4.218 -1.647 -3.716 1.00 41.04 N1+ ATOM 0 H LYS A 5 8.297 -3.909 -6.408 1.00 21.24 H new ATOM 0 HA LYS A 5 5.878 -5.161 -7.491 1.00 42.14 H new ATOM 0 HB2 LYS A 5 6.588 -2.290 -7.905 1.00 70.43 H new ATOM 0 HB3 LYS A 5 5.735 -3.235 -9.109 1.00 70.43 H new ATOM 0 HG2 LYS A 5 3.895 -2.421 -8.025 1.00 70.40 H new ATOM 0 HG3 LYS A 5 4.162 -3.806 -6.986 1.00 70.40 H new ATOM 0 HD2 LYS A 5 5.767 -2.032 -5.711 1.00 42.41 H new ATOM 0 HD3 LYS A 5 4.655 -0.894 -6.445 1.00 42.41 H new ATOM 0 HE2 LYS A 5 2.780 -1.756 -5.252 1.00 24.31 H new ATOM 0 HE3 LYS A 5 3.580 -3.273 -4.894 1.00 24.31 H new ATOM 0 HZ1 LYS A 5 3.518 -1.840 -2.971 1.00 41.04 H new ATOM 0 HZ2 LYS A 5 5.124 -2.090 -3.463 1.00 41.04 H new ATOM 0 HZ3 LYS A 5 4.349 -0.620 -3.810 1.00 41.04 H new ATOM 99 N TRP A 6 7.406 -5.598 -9.606 1.00 21.13 N ATOM 100 CA TRP A 6 8.311 -6.001 -10.680 1.00 70.22 C ATOM 101 C TRP A 6 7.978 -5.189 -11.940 1.00 3.14 C ATOM 102 O TRP A 6 7.059 -4.368 -11.947 1.00 71.03 O ATOM 103 CB TRP A 6 8.179 -7.520 -10.932 1.00 61.33 C ATOM 104 CG TRP A 6 9.029 -8.414 -10.076 1.00 75.42 C ATOM 105 CD1 TRP A 6 9.393 -8.187 -8.792 1.00 63.25 C ATOM 106 CD2 TRP A 6 9.663 -9.676 -10.450 1.00 25.24 C ATOM 107 NE1 TRP A 6 10.204 -9.211 -8.352 1.00 51.33 N ATOM 108 CE2 TRP A 6 10.408 -10.159 -9.332 1.00 4.11 C ATOM 109 CE3 TRP A 6 9.686 -10.466 -11.624 1.00 54.15 C ATOM 110 CZ2 TRP A 6 11.140 -11.358 -9.376 1.00 50.33 C ATOM 111 CZ3 TRP A 6 10.419 -11.669 -11.682 1.00 63.04 C ATOM 112 CH2 TRP A 6 11.145 -12.115 -10.561 1.00 24.13 C ATOM 0 H TRP A 6 6.454 -5.940 -9.735 1.00 21.13 H new ATOM 0 HA TRP A 6 9.346 -5.801 -10.401 1.00 70.22 H new ATOM 0 HB2 TRP A 6 7.136 -7.801 -10.789 1.00 61.33 H new ATOM 0 HB3 TRP A 6 8.421 -7.716 -11.977 1.00 61.33 H new ATOM 0 HD1 TRP A 6 9.093 -7.333 -8.202 1.00 63.25 H new ATOM 0 HE1 TRP A 6 10.605 -9.261 -7.415 1.00 51.33 H new ATOM 0 HE3 TRP A 6 9.132 -10.141 -12.492 1.00 54.15 H new ATOM 0 HZ2 TRP A 6 11.692 -11.694 -8.510 1.00 50.33 H new ATOM 0 HZ3 TRP A 6 10.424 -12.252 -12.591 1.00 63.04 H new ATOM 0 HH2 TRP A 6 11.705 -13.037 -10.611 1.00 24.13 H new ATOM 123 N LYS A 7 8.754 -5.391 -13.011 1.00 62.31 N ATOM 124 CA LYS A 7 8.588 -4.723 -14.297 1.00 11.40 C ATOM 125 C LYS A 7 7.468 -5.434 -15.082 1.00 12.51 C ATOM 126 O LYS A 7 7.715 -6.124 -16.066 1.00 43.41 O ATOM 127 CB LYS A 7 9.927 -4.772 -15.075 1.00 64.40 C ATOM 128 CG LYS A 7 10.998 -3.762 -14.604 1.00 71.21 C ATOM 129 CD LYS A 7 11.751 -4.151 -13.318 1.00 23.11 C ATOM 130 CE LYS A 7 12.904 -3.179 -13.008 1.00 15.32 C ATOM 131 NZ LYS A 7 13.644 -3.572 -11.793 1.00 44.53 N1+ ATOM 0 H LYS A 7 9.537 -6.044 -13.001 1.00 62.31 H new ATOM 0 HA LYS A 7 8.312 -3.678 -14.154 1.00 11.40 H new ATOM 0 HB2 LYS A 7 10.339 -5.778 -14.995 1.00 64.40 H new ATOM 0 HB3 LYS A 7 9.722 -4.594 -16.131 1.00 64.40 H new ATOM 0 HG2 LYS A 7 11.725 -3.629 -15.405 1.00 71.21 H new ATOM 0 HG3 LYS A 7 10.518 -2.796 -14.446 1.00 71.21 H new ATOM 0 HD2 LYS A 7 11.054 -4.165 -12.480 1.00 23.11 H new ATOM 0 HD3 LYS A 7 12.147 -5.161 -13.421 1.00 23.11 H new ATOM 0 HE2 LYS A 7 13.589 -3.146 -13.855 1.00 15.32 H new ATOM 0 HE3 LYS A 7 12.506 -2.172 -12.881 1.00 15.32 H new ATOM 0 HZ1 LYS A 7 14.412 -2.892 -11.619 1.00 44.53 H new ATOM 0 HZ2 LYS A 7 12.997 -3.579 -10.979 1.00 44.53 H new ATOM 0 HZ3 LYS A 7 14.046 -4.522 -11.923 1.00 44.53 H new ATOM 145 N TRP A 8 6.221 -5.242 -14.640 1.00 53.21 N ATOM 146 CA TRP A 8 4.994 -5.763 -15.254 1.00 63.42 C ATOM 147 C TRP A 8 4.535 -4.876 -16.439 1.00 1.41 C ATOM 148 O TRP A 8 3.340 -4.776 -16.707 1.00 45.01 O ATOM 149 CB TRP A 8 3.869 -5.764 -14.187 1.00 43.55 C ATOM 150 CG TRP A 8 4.123 -6.409 -12.853 1.00 73.33 C ATOM 151 CD1 TRP A 8 3.911 -5.818 -11.653 1.00 13.43 C ATOM 152 CD2 TRP A 8 4.549 -7.774 -12.552 1.00 5.10 C ATOM 153 NE1 TRP A 8 4.132 -6.728 -10.638 1.00 20.20 N ATOM 154 CE2 TRP A 8 4.505 -7.959 -11.135 1.00 12.42 C ATOM 155 CE3 TRP A 8 4.937 -8.891 -13.330 1.00 41.21 C ATOM 156 CZ2 TRP A 8 4.801 -9.193 -10.527 1.00 2.21 C ATOM 157 CZ3 TRP A 8 5.256 -10.127 -12.731 1.00 64.13 C ATOM 158 CH2 TRP A 8 5.185 -10.280 -11.333 1.00 65.33 C ATOM 0 H TRP A 8 6.030 -4.692 -13.803 1.00 53.21 H new ATOM 0 HA TRP A 8 5.195 -6.768 -15.625 1.00 63.42 H new ATOM 0 HB2 TRP A 8 3.592 -4.726 -14.002 1.00 43.55 H new ATOM 0 HB3 TRP A 8 3.000 -6.253 -14.627 1.00 43.55 H new ATOM 0 HD1 TRP A 8 3.614 -4.789 -11.511 1.00 13.43 H new ATOM 0 HE1 TRP A 8 4.032 -6.516 -9.645 1.00 20.20 H new ATOM 0 HE3 TRP A 8 4.990 -8.795 -14.404 1.00 41.21 H new ATOM 0 HZ2 TRP A 8 4.734 -9.304 -9.455 1.00 2.21 H new ATOM 0 HZ3 TRP A 8 5.556 -10.961 -13.348 1.00 64.13 H new ATOM 0 HH2 TRP A 8 5.425 -11.231 -10.880 1.00 65.33 H new ATOM 169 N THR A 9 5.479 -4.180 -17.088 1.00 52.12 N ATOM 170 CA THR A 9 5.379 -3.125 -18.094 1.00 45.15 C ATOM 171 C THR A 9 4.256 -3.346 -19.139 1.00 61.42 C ATOM 172 O THR A 9 4.482 -4.064 -20.115 1.00 24.31 O ATOM 173 CB THR A 9 6.805 -2.959 -18.680 1.00 12.14 C ATOM 174 OG1 THR A 9 7.704 -2.690 -17.606 1.00 11.35 O ATOM 175 CG2 THR A 9 6.961 -1.817 -19.698 1.00 41.03 C ATOM 0 H THR A 9 6.460 -4.375 -16.888 1.00 52.12 H new ATOM 0 HA THR A 9 5.053 -2.187 -17.644 1.00 45.15 H new ATOM 0 HB THR A 9 7.017 -3.888 -19.209 1.00 12.14 H new ATOM 0 HG1 THR A 9 8.612 -2.584 -17.958 1.00 11.35 H new ATOM 0 HG21 THR A 9 7.992 -1.782 -20.050 1.00 41.03 H new ATOM 0 HG22 THR A 9 6.295 -1.990 -20.543 1.00 41.03 H new ATOM 0 HG23 THR A 9 6.707 -0.869 -19.223 1.00 41.03 H new ATOM 183 N PRO A 10 3.047 -2.763 -18.955 1.00 61.42 N ATOM 184 CA PRO A 10 1.896 -3.078 -19.805 1.00 51.03 C ATOM 185 C PRO A 10 2.001 -2.386 -21.174 1.00 40.34 C ATOM 186 O PRO A 10 2.297 -1.186 -21.255 1.00 71.10 O ATOM 187 CB PRO A 10 0.675 -2.593 -19.010 1.00 74.10 C ATOM 188 CG PRO A 10 1.198 -1.505 -18.083 1.00 12.05 C ATOM 189 CD PRO A 10 2.672 -1.852 -17.867 1.00 15.02 C ATOM 0 HA PRO A 10 1.832 -4.143 -20.030 1.00 51.03 H new ATOM 0 HB2 PRO A 10 -0.097 -2.205 -19.675 1.00 74.10 H new ATOM 0 HB3 PRO A 10 0.226 -3.409 -18.443 1.00 74.10 H new ATOM 0 HG2 PRO A 10 1.085 -0.517 -18.529 1.00 12.05 H new ATOM 0 HG3 PRO A 10 0.652 -1.493 -17.140 1.00 12.05 H new ATOM 0 HD2 PRO A 10 3.289 -0.953 -17.883 1.00 15.02 H new ATOM 0 HD3 PRO A 10 2.822 -2.324 -16.896 1.00 15.02 H new ATOM 197 N TRP A 11 1.726 -3.160 -22.232 1.00 40.11 N ATOM 198 CA TRP A 11 1.784 -2.827 -23.658 1.00 31.25 C ATOM 199 C TRP A 11 1.155 -1.462 -23.987 1.00 4.50 C ATOM 200 O TRP A 11 0.044 -1.161 -23.551 1.00 14.20 O ATOM 201 CB TRP A 11 1.133 -3.975 -24.464 1.00 31.13 C ATOM 202 CG TRP A 11 1.493 -4.085 -25.919 1.00 13.15 C ATOM 203 CD1 TRP A 11 1.180 -3.192 -26.888 1.00 61.11 C ATOM 204 CD2 TRP A 11 2.220 -5.159 -26.592 1.00 34.30 C ATOM 205 NE1 TRP A 11 1.681 -3.623 -28.097 1.00 15.30 N ATOM 206 CE2 TRP A 11 2.324 -4.836 -27.980 1.00 41.42 C ATOM 207 CE3 TRP A 11 2.805 -6.379 -26.174 1.00 14.32 C ATOM 208 CZ2 TRP A 11 2.975 -5.675 -28.902 1.00 51.41 C ATOM 209 CZ3 TRP A 11 3.456 -7.231 -27.090 1.00 44.31 C ATOM 210 CH2 TRP A 11 3.542 -6.880 -28.451 1.00 43.13 C ATOM 0 H TRP A 11 1.429 -4.126 -22.096 1.00 40.11 H new ATOM 0 HA TRP A 11 2.831 -2.728 -23.945 1.00 31.25 H new ATOM 0 HB2 TRP A 11 1.393 -4.917 -23.980 1.00 31.13 H new ATOM 0 HB3 TRP A 11 0.051 -3.867 -24.391 1.00 31.13 H new ATOM 0 HD1 TRP A 11 0.622 -2.280 -26.736 1.00 61.11 H new ATOM 0 HE1 TRP A 11 1.587 -3.107 -28.972 1.00 15.30 H new ATOM 0 HE3 TRP A 11 2.752 -6.663 -25.133 1.00 14.32 H new ATOM 0 HZ2 TRP A 11 3.039 -5.397 -29.944 1.00 51.41 H new ATOM 0 HZ3 TRP A 11 3.891 -8.158 -26.746 1.00 44.31 H new ATOM 0 HH2 TRP A 11 4.043 -7.536 -29.148 1.00 43.13 H new ATOM 221 N ARG A 12 1.854 -0.639 -24.776 1.00 2.43 N ATOM 222 CA ARG A 12 1.388 0.672 -25.223 1.00 14.53 C ATOM 223 C ARG A 12 0.442 0.463 -26.421 1.00 41.12 C ATOM 224 O ARG A 12 0.847 0.552 -27.578 1.00 1.01 O ATOM 225 CB ARG A 12 2.612 1.524 -25.637 1.00 24.12 C ATOM 226 CG ARG A 12 3.653 1.772 -24.522 1.00 53.15 C ATOM 227 CD ARG A 12 3.131 2.588 -23.324 1.00 52.22 C ATOM 228 NE ARG A 12 2.467 1.733 -22.322 1.00 34.13 N ATOM 229 CZ ARG A 12 1.612 2.113 -21.366 1.00 45.11 C ATOM 230 NH1 ARG A 12 1.262 3.394 -21.216 1.00 32.11 N ATOM 231 NH2 ARG A 12 1.109 1.179 -20.565 1.00 50.54 N1+ ATOM 0 H ARG A 12 2.782 -0.875 -25.128 1.00 2.43 H new ATOM 0 HA ARG A 12 0.854 1.191 -24.427 1.00 14.53 H new ATOM 0 HB2 ARG A 12 3.110 1.033 -26.473 1.00 24.12 H new ATOM 0 HB3 ARG A 12 2.256 2.488 -26.000 1.00 24.12 H new ATOM 0 HG2 ARG A 12 4.013 0.809 -24.159 1.00 53.15 H new ATOM 0 HG3 ARG A 12 4.509 2.291 -24.952 1.00 53.15 H new ATOM 0 HD2 ARG A 12 3.961 3.117 -22.856 1.00 52.22 H new ATOM 0 HD3 ARG A 12 2.430 3.344 -23.678 1.00 52.22 H new ATOM 0 HE ARG A 12 2.685 0.737 -22.363 1.00 34.13 H new ATOM 0 HH11 ARG A 12 1.649 4.104 -21.837 1.00 32.11 H new ATOM 0 HH12 ARG A 12 0.608 3.661 -20.480 1.00 32.11 H new ATOM 0 HH21 ARG A 12 1.377 0.203 -20.688 1.00 50.54 H new ATOM 0 HH22 ARG A 12 0.455 1.439 -19.827 1.00 50.54 H new ATOM 245 N ARG A 13 -0.823 0.131 -26.136 1.00 42.24 N ATOM 246 CA ARG A 13 -1.885 -0.167 -27.101 1.00 74.42 C ATOM 247 C ARG A 13 -2.414 1.120 -27.776 1.00 10.44 C ATOM 248 O ARG A 13 -3.608 1.388 -27.790 1.00 64.33 O ATOM 249 CB ARG A 13 -3.040 -0.892 -26.361 1.00 45.54 C ATOM 250 CG ARG A 13 -2.699 -2.284 -25.786 1.00 51.00 C ATOM 251 CD ARG A 13 -2.428 -3.371 -26.843 1.00 5.23 C ATOM 252 NE ARG A 13 -3.562 -3.529 -27.771 1.00 3.11 N ATOM 253 CZ ARG A 13 -4.515 -4.472 -27.755 1.00 11.21 C ATOM 254 NH1 ARG A 13 -4.555 -5.399 -26.795 1.00 3.02 N ATOM 255 NH2 ARG A 13 -5.441 -4.477 -28.713 1.00 2.23 N1+ ATOM 0 H ARG A 13 -1.150 0.060 -25.172 1.00 42.24 H new ATOM 0 HA ARG A 13 -1.479 -0.805 -27.886 1.00 74.42 H new ATOM 0 HB2 ARG A 13 -3.379 -0.255 -25.544 1.00 45.54 H new ATOM 0 HB3 ARG A 13 -3.877 -0.999 -27.050 1.00 45.54 H new ATOM 0 HG2 ARG A 13 -1.821 -2.192 -25.146 1.00 51.00 H new ATOM 0 HG3 ARG A 13 -3.523 -2.611 -25.152 1.00 51.00 H new ATOM 0 HD2 ARG A 13 -1.531 -3.114 -27.406 1.00 5.23 H new ATOM 0 HD3 ARG A 13 -2.231 -4.321 -26.345 1.00 5.23 H new ATOM 0 HE ARG A 13 -3.630 -2.836 -28.517 1.00 3.11 H new ATOM 0 HH11 ARG A 13 -3.852 -5.398 -26.056 1.00 3.02 H new ATOM 0 HH12 ARG A 13 -5.288 -6.108 -26.801 1.00 3.02 H new ATOM 0 HH21 ARG A 13 -5.419 -3.769 -29.447 1.00 2.23 H new ATOM 0 HH22 ARG A 13 -6.172 -5.189 -28.712 1.00 2.23 H new HETATM 269 N NH2 A 14 -1.531 1.929 -28.343 1.00 0.00 N TER 272 NH2 A 14