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+ -113:sc= 0.216 (180deg=-0.119) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -168:sc= 1.26 (180deg=1.12) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.996 1.837 1.112 1.00 41.43 N1+ ATOM 2 CA ILE A 1 1.329 0.491 0.616 1.00 55.41 C ATOM 3 C ILE A 1 2.676 0.584 -0.111 1.00 5.30 C ATOM 4 O ILE A 1 3.089 1.700 -0.416 1.00 53.53 O ATOM 5 CB ILE A 1 0.198 -0.061 -0.297 1.00 34.24 C ATOM 6 CG1 ILE A 1 -0.107 0.825 -1.535 1.00 73.03 C ATOM 7 CG2 ILE A 1 -1.082 -0.342 0.516 1.00 32.41 C ATOM 8 CD1 ILE A 1 -0.947 0.116 -2.608 1.00 52.01 C ATOM 0 H1 ILE A 1 1.022 1.840 2.152 1.00 41.43 H new ATOM 0 H2 ILE A 1 1.687 2.523 0.747 1.00 41.43 H new ATOM 0 H3 ILE A 1 0.043 2.100 0.789 1.00 41.43 H new ATOM 0 HA ILE A 1 1.415 -0.215 1.442 1.00 55.41 H new ATOM 0 HB ILE A 1 0.576 -1.001 -0.698 1.00 34.24 H new ATOM 0 HG12 ILE A 1 -0.633 1.722 -1.208 1.00 73.03 H new ATOM 0 HG13 ILE A 1 0.834 1.151 -1.979 1.00 73.03 H new ATOM 0 HG21 ILE A 1 -1.857 -0.727 -0.147 1.00 32.41 H new ATOM 0 HG22 ILE A 1 -0.867 -1.079 1.290 1.00 32.41 H new ATOM 0 HG23 ILE A 1 -1.428 0.581 0.981 1.00 32.41 H new ATOM 0 HD11 ILE A 1 -1.120 0.796 -3.442 1.00 52.01 H new ATOM 0 HD12 ILE A 1 -0.414 -0.766 -2.963 1.00 52.01 H new ATOM 0 HD13 ILE A 1 -1.903 -0.186 -2.181 1.00 52.01 H new ATOM 20 N LEU A 2 3.328 -0.545 -0.404 1.00 22.22 N ATOM 21 CA LEU A 2 4.558 -0.617 -1.190 1.00 24.34 C ATOM 22 C LEU A 2 4.428 -1.843 -2.113 1.00 72.35 C ATOM 23 O LEU A 2 4.578 -2.957 -1.614 1.00 24.45 O ATOM 24 CB LEU A 2 5.777 -0.640 -0.235 1.00 70.53 C ATOM 25 CG LEU A 2 7.164 -0.711 -0.914 1.00 1.02 C ATOM 26 CD1 LEU A 2 7.447 0.508 -1.808 1.00 43.04 C ATOM 27 CD2 LEU A 2 8.268 -0.862 0.144 1.00 12.12 C ATOM 0 H LEU A 2 3.003 -1.460 -0.090 1.00 22.22 H new ATOM 0 HA LEU A 2 4.717 0.254 -1.825 1.00 24.34 H new ATOM 0 HB2 LEU A 2 5.744 0.254 0.387 1.00 70.53 H new ATOM 0 HB3 LEU A 2 5.676 -1.496 0.432 1.00 70.53 H new ATOM 0 HG LEU A 2 7.158 -1.588 -1.561 1.00 1.02 H new ATOM 0 HD11 LEU A 2 8.434 0.407 -2.260 1.00 43.04 H new ATOM 0 HD12 LEU A 2 6.693 0.567 -2.593 1.00 43.04 H new ATOM 0 HD13 LEU A 2 7.415 1.416 -1.206 1.00 43.04 H new ATOM 0 HD21 LEU A 2 9.239 -0.911 -0.348 1.00 12.12 H new ATOM 0 HD22 LEU A 2 8.245 -0.006 0.818 1.00 12.12 H new ATOM 0 HD23 LEU A 2 8.104 -1.777 0.714 1.00 12.12 H new ATOM 39 N PRO A 3 4.068 -1.686 -3.406 1.00 65.22 N ATOM 40 CA PRO A 3 3.909 -2.823 -4.320 1.00 44.11 C ATOM 41 C PRO A 3 5.271 -3.296 -4.863 1.00 62.31 C ATOM 42 O PRO A 3 6.150 -2.488 -5.164 1.00 70.44 O ATOM 43 CB PRO A 3 3.030 -2.274 -5.455 1.00 74.21 C ATOM 44 CG PRO A 3 3.350 -0.786 -5.505 1.00 31.31 C ATOM 45 CD PRO A 3 3.696 -0.426 -4.058 1.00 23.43 C ATOM 0 HA PRO A 3 3.467 -3.690 -3.828 1.00 44.11 H new ATOM 0 HB2 PRO A 3 3.258 -2.760 -6.403 1.00 74.21 H new ATOM 0 HB3 PRO A 3 1.972 -2.445 -5.255 1.00 74.21 H new ATOM 0 HG2 PRO A 3 4.184 -0.581 -6.176 1.00 31.31 H new ATOM 0 HG3 PRO A 3 2.500 -0.208 -5.867 1.00 31.31 H new ATOM 0 HD2 PRO A 3 4.517 0.290 -4.020 1.00 23.43 H new ATOM 0 HD3 PRO A 3 2.846 0.036 -3.557 1.00 23.43 H new ATOM 53 N TRP A 4 5.430 -4.612 -5.039 1.00 55.02 N ATOM 54 CA TRP A 4 6.617 -5.209 -5.642 1.00 24.42 C ATOM 55 C TRP A 4 6.608 -4.967 -7.160 1.00 13.04 C ATOM 56 O TRP A 4 5.737 -5.488 -7.865 1.00 51.12 O ATOM 57 CB TRP A 4 6.630 -6.727 -5.375 1.00 24.40 C ATOM 58 CG TRP A 4 7.202 -7.125 -4.050 1.00 54.32 C ATOM 59 CD1 TRP A 4 6.500 -7.570 -2.984 1.00 31.33 C ATOM 60 CD2 TRP A 4 8.604 -7.130 -3.642 1.00 23.12 C ATOM 61 NE1 TRP A 4 7.369 -7.844 -1.947 1.00 72.12 N ATOM 62 CE2 TRP A 4 8.680 -7.592 -2.293 1.00 24.21 C ATOM 63 CE3 TRP A 4 9.826 -6.795 -4.275 1.00 74.11 C ATOM 64 CZ2 TRP A 4 9.901 -7.713 -1.606 1.00 51.15 C ATOM 65 CZ3 TRP A 4 11.057 -6.913 -3.597 1.00 34.12 C ATOM 66 CH2 TRP A 4 11.095 -7.370 -2.265 1.00 73.45 C ATOM 0 H TRP A 4 4.727 -5.297 -4.762 1.00 55.02 H new ATOM 0 HA TRP A 4 7.504 -4.752 -5.203 1.00 24.42 H new ATOM 0 HB2 TRP A 4 5.609 -7.103 -5.442 1.00 24.40 H new ATOM 0 HB3 TRP A 4 7.202 -7.216 -6.164 1.00 24.40 H new ATOM 0 HD1 TRP A 4 5.427 -7.692 -2.949 1.00 31.33 H new ATOM 0 HE1 TRP A 4 7.076 -8.191 -1.034 1.00 72.12 H new ATOM 0 HE3 TRP A 4 9.815 -6.443 -5.296 1.00 74.11 H new ATOM 0 HZ2 TRP A 4 9.922 -8.065 -0.585 1.00 51.15 H new ATOM 0 HZ3 TRP A 4 11.975 -6.652 -4.102 1.00 34.12 H new ATOM 0 HH2 TRP A 4 12.040 -7.457 -1.750 1.00 73.45 H new ATOM 77 N LYS A 5 7.609 -4.208 -7.628 1.00 3.24 N ATOM 78 CA LYS A 5 7.946 -3.814 -9.003 1.00 62.51 C ATOM 79 C LYS A 5 7.727 -4.882 -10.095 1.00 12.21 C ATOM 80 O LYS A 5 7.702 -6.081 -9.806 1.00 33.55 O ATOM 81 CB LYS A 5 9.364 -3.192 -9.021 1.00 53.34 C ATOM 82 CG LYS A 5 10.505 -4.176 -8.663 1.00 43.14 C ATOM 83 CD LYS A 5 11.844 -3.498 -8.307 1.00 0.31 C ATOM 84 CE LYS A 5 12.577 -2.863 -9.502 1.00 2.14 C ATOM 85 NZ LYS A 5 13.865 -2.260 -9.096 1.00 64.21 N1+ ATOM 0 H LYS A 5 8.281 -3.808 -6.973 1.00 3.24 H new ATOM 0 HA LYS A 5 7.213 -3.062 -9.294 1.00 62.51 H new ATOM 0 HB2 LYS A 5 9.554 -2.782 -10.013 1.00 53.34 H new ATOM 0 HB3 LYS A 5 9.389 -2.357 -8.321 1.00 53.34 H new ATOM 0 HG2 LYS A 5 10.187 -4.790 -7.820 1.00 43.14 H new ATOM 0 HG3 LYS A 5 10.665 -4.849 -9.505 1.00 43.14 H new ATOM 0 HD2 LYS A 5 11.658 -2.727 -7.560 1.00 0.31 H new ATOM 0 HD3 LYS A 5 12.499 -4.237 -7.846 1.00 0.31 H new ATOM 0 HE2 LYS A 5 12.755 -3.621 -10.265 1.00 2.14 H new ATOM 0 HE3 LYS A 5 11.944 -2.099 -9.953 1.00 2.14 H new ATOM 0 HZ1 LYS A 5 14.330 -1.842 -9.927 1.00 64.21 H new ATOM 0 HZ2 LYS A 5 13.693 -1.519 -8.387 1.00 64.21 H new ATOM 0 HZ3 LYS A 5 14.479 -2.994 -8.688 1.00 64.21 H new ATOM 99 N TRP A 6 7.552 -4.440 -11.347 1.00 51.12 N ATOM 100 CA TRP A 6 7.254 -5.259 -12.524 1.00 61.20 C ATOM 101 C TRP A 6 8.261 -6.397 -12.783 1.00 42.54 C ATOM 102 O TRP A 6 9.465 -6.237 -12.593 1.00 24.51 O ATOM 103 CB TRP A 6 7.099 -4.362 -13.774 1.00 43.14 C ATOM 104 CG TRP A 6 8.137 -3.300 -14.011 1.00 55.43 C ATOM 105 CD1 TRP A 6 9.423 -3.515 -14.371 1.00 72.44 C ATOM 106 CD2 TRP A 6 7.985 -1.849 -13.930 1.00 41.11 C ATOM 107 NE1 TRP A 6 10.070 -2.306 -14.527 1.00 24.21 N ATOM 108 CE2 TRP A 6 9.233 -1.242 -14.272 1.00 2.31 C ATOM 109 CE3 TRP A 6 6.917 -0.976 -13.611 1.00 34.22 C ATOM 110 CZ2 TRP A 6 9.411 0.152 -14.302 1.00 4.14 C ATOM 111 CZ3 TRP A 6 7.084 0.424 -13.633 1.00 52.50 C ATOM 112 CH2 TRP A 6 8.327 0.989 -13.979 1.00 53.01 C ATOM 0 H TRP A 6 7.619 -3.448 -11.576 1.00 51.12 H new ATOM 0 HA TRP A 6 6.310 -5.759 -12.308 1.00 61.20 H new ATOM 0 HB2 TRP A 6 7.078 -5.010 -14.650 1.00 43.14 H new ATOM 0 HB3 TRP A 6 6.127 -3.872 -13.716 1.00 43.14 H new ATOM 0 HD1 TRP A 6 9.875 -4.485 -14.515 1.00 72.44 H new ATOM 0 HE1 TRP A 6 11.049 -2.212 -14.798 1.00 24.21 H new ATOM 0 HE3 TRP A 6 5.956 -1.390 -13.346 1.00 34.22 H new ATOM 0 HZ2 TRP A 6 10.368 0.575 -14.570 1.00 4.14 H new ATOM 0 HZ3 TRP A 6 6.253 1.067 -13.383 1.00 52.50 H new ATOM 0 HH2 TRP A 6 8.448 2.062 -13.996 1.00 53.01 H new ATOM 123 N LYS A 7 7.739 -7.533 -13.246 1.00 1.23 N ATOM 124 CA LYS A 7 8.440 -8.690 -13.779 1.00 43.11 C ATOM 125 C LYS A 7 7.452 -9.376 -14.726 1.00 44.42 C ATOM 126 O LYS A 7 6.253 -9.328 -14.449 1.00 21.14 O ATOM 127 CB LYS A 7 9.010 -9.614 -12.674 1.00 60.12 C ATOM 128 CG LYS A 7 7.989 -10.225 -11.681 1.00 52.03 C ATOM 129 CD LYS A 7 7.695 -9.344 -10.453 1.00 44.12 C ATOM 130 CE LYS A 7 6.212 -8.966 -10.301 1.00 23.24 C ATOM 131 NZ LYS A 7 6.012 -8.073 -9.146 1.00 23.11 N1+ ATOM 0 H LYS A 7 6.729 -7.674 -13.256 1.00 1.23 H new ATOM 0 HA LYS A 7 9.337 -8.396 -14.324 1.00 43.11 H new ATOM 0 HB2 LYS A 7 9.546 -10.431 -13.157 1.00 60.12 H new ATOM 0 HB3 LYS A 7 9.744 -9.047 -12.101 1.00 60.12 H new ATOM 0 HG2 LYS A 7 7.055 -10.415 -12.209 1.00 52.03 H new ATOM 0 HG3 LYS A 7 8.364 -11.190 -11.340 1.00 52.03 H new ATOM 0 HD2 LYS A 7 8.020 -9.869 -9.555 1.00 44.12 H new ATOM 0 HD3 LYS A 7 8.288 -8.432 -10.522 1.00 44.12 H new ATOM 0 HE2 LYS A 7 5.863 -8.475 -11.210 1.00 23.24 H new ATOM 0 HE3 LYS A 7 5.614 -9.868 -10.176 1.00 23.24 H new ATOM 0 HZ1 LYS A 7 4.996 -7.995 -8.940 1.00 23.11 H new ATOM 0 HZ2 LYS A 7 6.505 -8.462 -8.317 1.00 23.11 H new ATOM 0 HZ3 LYS A 7 6.394 -7.131 -9.365 1.00 23.11 H new ATOM 145 N TRP A 8 7.948 -9.980 -15.814 1.00 55.25 N ATOM 146 CA TRP A 8 7.193 -10.721 -16.832 1.00 45.33 C ATOM 147 C TRP A 8 6.365 -9.750 -17.691 1.00 40.15 C ATOM 148 O TRP A 8 5.215 -9.459 -17.381 1.00 30.32 O ATOM 149 CB TRP A 8 6.380 -11.887 -16.225 1.00 23.10 C ATOM 150 CG TRP A 8 5.975 -12.946 -17.204 1.00 1.43 C ATOM 151 CD1 TRP A 8 6.734 -14.007 -17.561 1.00 65.24 C ATOM 152 CD2 TRP A 8 4.727 -13.078 -17.952 1.00 1.12 C ATOM 153 NE1 TRP A 8 6.050 -14.776 -18.479 1.00 44.50 N ATOM 154 CE2 TRP A 8 4.802 -14.259 -18.752 1.00 25.14 C ATOM 155 CE3 TRP A 8 3.532 -12.326 -18.032 1.00 63.12 C ATOM 156 CZ2 TRP A 8 3.746 -14.675 -19.581 1.00 11.31 C ATOM 157 CZ3 TRP A 8 2.464 -12.733 -18.859 1.00 31.11 C ATOM 158 CH2 TRP A 8 2.569 -13.906 -19.632 1.00 63.23 C ATOM 0 H TRP A 8 8.947 -9.963 -16.019 1.00 55.25 H new ATOM 0 HA TRP A 8 7.896 -11.209 -17.507 1.00 45.33 H new ATOM 0 HB2 TRP A 8 6.970 -12.350 -15.434 1.00 23.10 H new ATOM 0 HB3 TRP A 8 5.483 -11.481 -15.758 1.00 23.10 H new ATOM 0 HD1 TRP A 8 7.724 -14.219 -17.185 1.00 65.24 H new ATOM 0 HE1 TRP A 8 6.423 -15.625 -18.904 1.00 44.50 H new ATOM 0 HE3 TRP A 8 3.435 -11.422 -17.449 1.00 63.12 H new ATOM 0 HZ2 TRP A 8 3.837 -15.574 -20.172 1.00 11.31 H new ATOM 0 HZ3 TRP A 8 1.561 -12.142 -18.900 1.00 31.11 H new ATOM 0 HH2 TRP A 8 1.748 -14.214 -20.262 1.00 63.23 H new ATOM 169 N THR A 9 6.989 -9.198 -18.739 1.00 3.51 N ATOM 170 CA THR A 9 6.424 -8.230 -19.688 1.00 31.53 C ATOM 171 C THR A 9 6.232 -6.848 -19.011 1.00 74.44 C ATOM 172 O THR A 9 5.108 -6.491 -18.652 1.00 41.04 O ATOM 173 CB THR A 9 5.160 -8.791 -20.400 1.00 35.11 C ATOM 174 OG1 THR A 9 5.480 -10.060 -20.945 1.00 53.52 O ATOM 175 CG2 THR A 9 4.694 -7.930 -21.586 1.00 43.45 C ATOM 0 H THR A 9 7.958 -9.428 -18.960 1.00 3.51 H new ATOM 0 HA THR A 9 7.137 -8.064 -20.496 1.00 31.53 H new ATOM 0 HB THR A 9 4.370 -8.818 -19.650 1.00 35.11 H new ATOM 0 HG1 THR A 9 4.693 -10.430 -21.397 1.00 53.52 H new ATOM 0 HG21 THR A 9 3.809 -8.379 -22.036 1.00 43.45 H new ATOM 0 HG22 THR A 9 4.453 -6.927 -21.235 1.00 43.45 H new ATOM 0 HG23 THR A 9 5.489 -7.873 -22.329 1.00 43.45 H new ATOM 183 N PRO A 10 7.308 -6.051 -18.800 1.00 31.00 N ATOM 184 CA PRO A 10 7.234 -4.755 -18.102 1.00 70.03 C ATOM 185 C PRO A 10 6.627 -3.656 -19.001 1.00 63.31 C ATOM 186 O PRO A 10 7.318 -2.749 -19.479 1.00 74.15 O ATOM 187 CB PRO A 10 8.688 -4.471 -17.691 1.00 53.23 C ATOM 188 CG PRO A 10 9.526 -5.144 -18.767 1.00 71.22 C ATOM 189 CD PRO A 10 8.693 -6.361 -19.175 1.00 34.52 C ATOM 0 HA PRO A 10 6.572 -4.774 -17.236 1.00 70.03 H new ATOM 0 HB2 PRO A 10 8.886 -3.400 -17.646 1.00 53.23 H new ATOM 0 HB3 PRO A 10 8.908 -4.878 -16.704 1.00 53.23 H new ATOM 0 HG2 PRO A 10 9.701 -4.478 -19.612 1.00 71.22 H new ATOM 0 HG3 PRO A 10 10.504 -5.439 -18.386 1.00 71.22 H new ATOM 0 HD2 PRO A 10 8.774 -6.548 -20.246 1.00 34.52 H new ATOM 0 HD3 PRO A 10 9.042 -7.260 -18.667 1.00 34.52 H new ATOM 197 N TRP A 11 5.321 -3.758 -19.261 1.00 34.24 N ATOM 198 CA TRP A 11 4.538 -2.820 -20.053 1.00 65.32 C ATOM 199 C TRP A 11 4.123 -1.621 -19.181 1.00 51.42 C ATOM 200 O TRP A 11 4.166 -1.678 -17.952 1.00 23.44 O ATOM 201 CB TRP A 11 3.279 -3.530 -20.588 1.00 60.31 C ATOM 202 CG TRP A 11 2.773 -2.941 -21.867 1.00 53.52 C ATOM 203 CD1 TRP A 11 1.689 -2.146 -22.003 1.00 30.34 C ATOM 204 CD2 TRP A 11 3.351 -3.068 -23.202 1.00 53.24 C ATOM 205 NE1 TRP A 11 1.572 -1.756 -23.322 1.00 44.21 N ATOM 206 CE2 TRP A 11 2.560 -2.304 -24.112 1.00 22.21 C ATOM 207 CE3 TRP A 11 4.460 -3.763 -23.741 1.00 74.31 C ATOM 208 CZ2 TRP A 11 2.854 -2.232 -25.486 1.00 62.34 C ATOM 209 CZ3 TRP A 11 4.763 -3.702 -25.117 1.00 11.23 C ATOM 210 CH2 TRP A 11 3.963 -2.937 -25.988 1.00 33.11 C ATOM 0 H TRP A 11 4.760 -4.533 -18.907 1.00 34.24 H new ATOM 0 HA TRP A 11 5.139 -2.463 -20.889 1.00 65.32 H new ATOM 0 HB2 TRP A 11 3.503 -4.585 -20.744 1.00 60.31 H new ATOM 0 HB3 TRP A 11 2.493 -3.479 -19.835 1.00 60.31 H new ATOM 0 HD1 TRP A 11 1.019 -1.861 -21.205 1.00 30.34 H new ATOM 0 HE1 TRP A 11 0.841 -1.136 -23.671 1.00 44.21 H new ATOM 0 HE3 TRP A 11 5.086 -4.351 -23.086 1.00 74.31 H new ATOM 0 HZ2 TRP A 11 2.236 -1.643 -26.147 1.00 62.34 H new ATOM 0 HZ3 TRP A 11 5.613 -4.244 -25.505 1.00 11.23 H new ATOM 0 HH2 TRP A 11 4.201 -2.892 -27.041 1.00 33.11 H new ATOM 221 N ARG A 12 3.751 -0.511 -19.824 1.00 64.14 N ATOM 222 CA ARG A 12 3.344 0.718 -19.154 1.00 3.32 C ATOM 223 C ARG A 12 1.807 0.720 -19.088 1.00 21.01 C ATOM 224 O ARG A 12 1.161 0.560 -20.120 1.00 31.13 O ATOM 225 CB ARG A 12 3.811 1.923 -20.006 1.00 22.24 C ATOM 226 CG ARG A 12 5.340 1.997 -20.233 1.00 74.32 C ATOM 227 CD ARG A 12 5.837 1.298 -21.520 1.00 4.45 C ATOM 228 NE ARG A 12 6.691 0.125 -21.245 1.00 43.45 N ATOM 229 CZ ARG A 12 7.589 -0.431 -22.074 1.00 45.53 C ATOM 230 NH1 ARG A 12 7.837 0.095 -23.276 1.00 65.51 N ATOM 231 NH2 ARG A 12 8.233 -1.530 -21.686 1.00 64.04 N1+ ATOM 0 H ARG A 12 3.725 -0.444 -20.841 1.00 64.14 H new ATOM 0 HA ARG A 12 3.776 0.783 -18.155 1.00 3.32 H new ATOM 0 HB2 ARG A 12 3.315 1.880 -20.975 1.00 22.24 H new ATOM 0 HB3 ARG A 12 3.484 2.843 -19.521 1.00 22.24 H new ATOM 0 HG2 ARG A 12 5.638 3.045 -20.267 1.00 74.32 H new ATOM 0 HG3 ARG A 12 5.843 1.550 -19.376 1.00 74.32 H new ATOM 0 HD2 ARG A 12 4.977 0.984 -22.112 1.00 4.45 H new ATOM 0 HD3 ARG A 12 6.395 2.014 -22.124 1.00 4.45 H new ATOM 0 HE ARG A 12 6.588 -0.309 -20.328 1.00 43.45 H new ATOM 0 HH11 ARG A 12 7.341 0.933 -23.578 1.00 65.51 H new ATOM 0 HH12 ARG A 12 8.523 -0.341 -23.892 1.00 65.51 H new ATOM 0 HH21 ARG A 12 8.041 -1.937 -20.771 1.00 64.04 H new ATOM 0 HH22 ARG A 12 8.918 -1.965 -22.304 1.00 64.04 H new ATOM 245 N ARG A 13 1.224 0.904 -17.897 1.00 41.01 N ATOM 246 CA ARG A 13 -0.227 0.943 -17.678 1.00 64.50 C ATOM 247 C ARG A 13 -0.604 1.964 -16.593 1.00 33.32 C ATOM 248 O ARG A 13 -1.549 1.762 -15.831 1.00 71.03 O ATOM 249 CB ARG A 13 -0.820 -0.475 -17.492 1.00 21.21 C ATOM 250 CG ARG A 13 -0.429 -1.201 -16.182 1.00 23.05 C ATOM 251 CD ARG A 13 -1.640 -1.716 -15.381 1.00 61.42 C ATOM 252 NE ARG A 13 -2.436 -0.599 -14.835 1.00 21.21 N ATOM 253 CZ ARG A 13 -3.476 -0.661 -13.992 1.00 31.44 C ATOM 254 NH1 ARG A 13 -3.883 -1.837 -13.506 1.00 53.33 N ATOM 255 NH2 ARG A 13 -4.102 0.466 -13.645 1.00 73.21 N1+ ATOM 0 H ARG A 13 1.761 1.033 -17.039 1.00 41.01 H new ATOM 0 HA ARG A 13 -0.708 1.315 -18.583 1.00 64.50 H new ATOM 0 HB2 ARG A 13 -1.907 -0.403 -17.535 1.00 21.21 H new ATOM 0 HB3 ARG A 13 -0.508 -1.092 -18.335 1.00 21.21 H new ATOM 0 HG2 ARG A 13 0.222 -2.042 -16.422 1.00 23.05 H new ATOM 0 HG3 ARG A 13 0.148 -0.520 -15.556 1.00 23.05 H new ATOM 0 HD2 ARG A 13 -2.268 -2.333 -16.024 1.00 61.42 H new ATOM 0 HD3 ARG A 13 -1.296 -2.353 -14.566 1.00 61.42 H new ATOM 0 HE ARG A 13 -2.160 0.336 -15.137 1.00 21.21 H new ATOM 0 HH11 ARG A 13 -3.401 -2.695 -13.776 1.00 53.33 H new ATOM 0 HH12 ARG A 13 -4.675 -1.877 -12.865 1.00 53.33 H new ATOM 0 HH21 ARG A 13 -3.787 1.361 -14.021 1.00 73.21 H new ATOM 0 HH22 ARG A 13 -4.895 0.432 -13.004 1.00 73.21 H new HETATM 269 N NH2 A 14 0.161 3.042 -16.468 1.00 0.00 N TER 272 NH2 A 14