USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 147 hydrogens (13 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+ -117:sc= 0.129 (180deg=-0.192) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 168:sc= 1.23 (180deg=1.08) USER MOD Single : A 101 BGC O2 : rot 156:sc= 0.0256 USER MOD Single : A 101 BGC O3 : rot 150:sc= 0.0127 USER MOD Single : A 101 BGC O4 : rot -147:sc= 0.325 USER MOD Single : A 101 BGC O6 : rot 150:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 8.187 7.598 -2.847 1.00 33.32 N1+ ATOM 2 CA ILE A 1 7.784 6.234 -3.233 1.00 54.53 C ATOM 3 C ILE A 1 7.967 5.329 -2.008 1.00 61.11 C ATOM 4 O ILE A 1 8.704 5.728 -1.110 1.00 5.25 O ATOM 5 CB ILE A 1 8.601 5.739 -4.461 1.00 40.12 C ATOM 6 CG1 ILE A 1 10.134 5.658 -4.221 1.00 32.11 C ATOM 7 CG2 ILE A 1 8.278 6.580 -5.714 1.00 24.31 C ATOM 8 CD1 ILE A 1 10.887 4.869 -5.303 1.00 34.13 C ATOM 0 H1 ILE A 1 7.368 8.235 -2.917 1.00 33.32 H new ATOM 0 H2 ILE A 1 8.538 7.592 -1.868 1.00 33.32 H new ATOM 0 H3 ILE A 1 8.940 7.931 -3.483 1.00 33.32 H new ATOM 0 HA ILE A 1 6.739 6.214 -3.542 1.00 54.53 H new ATOM 0 HB ILE A 1 8.281 4.710 -4.628 1.00 40.12 H new ATOM 0 HG12 ILE A 1 10.539 6.669 -4.172 1.00 32.11 H new ATOM 0 HG13 ILE A 1 10.317 5.194 -3.252 1.00 32.11 H new ATOM 0 HG21 ILE A 1 8.862 6.214 -6.558 1.00 24.31 H new ATOM 0 HG22 ILE A 1 7.216 6.497 -5.944 1.00 24.31 H new ATOM 0 HG23 ILE A 1 8.528 7.624 -5.526 1.00 24.31 H new ATOM 0 HD11 ILE A 1 11.951 4.855 -5.069 1.00 34.13 H new ATOM 0 HD12 ILE A 1 10.510 3.847 -5.337 1.00 34.13 H new ATOM 0 HD13 ILE A 1 10.735 5.344 -6.272 1.00 34.13 H new ATOM 20 N LEU A 2 7.347 4.144 -1.972 1.00 33.43 N ATOM 21 CA LEU A 2 7.509 3.162 -0.898 1.00 2.13 C ATOM 22 C LEU A 2 7.489 1.752 -1.522 1.00 60.11 C ATOM 23 O LEU A 2 6.403 1.216 -1.735 1.00 73.45 O ATOM 24 CB LEU A 2 6.442 3.408 0.203 1.00 31.44 C ATOM 25 CG LEU A 2 6.724 2.808 1.604 1.00 63.14 C ATOM 26 CD1 LEU A 2 6.748 1.271 1.643 1.00 3.41 C ATOM 27 CD2 LEU A 2 7.968 3.409 2.276 1.00 0.33 C ATOM 0 H LEU A 2 6.706 3.836 -2.704 1.00 33.43 H new ATOM 0 HA LEU A 2 8.468 3.263 -0.390 1.00 2.13 H new ATOM 0 HB2 LEU A 2 6.313 4.485 0.315 1.00 31.44 H new ATOM 0 HB3 LEU A 2 5.492 3.009 -0.151 1.00 31.44 H new ATOM 0 HG LEU A 2 5.859 3.105 2.197 1.00 63.14 H new ATOM 0 HD11 LEU A 2 6.952 0.936 2.660 1.00 3.41 H new ATOM 0 HD12 LEU A 2 5.782 0.884 1.320 1.00 3.41 H new ATOM 0 HD13 LEU A 2 7.528 0.902 0.977 1.00 3.41 H new ATOM 0 HD21 LEU A 2 8.112 2.948 3.253 1.00 0.33 H new ATOM 0 HD22 LEU A 2 8.844 3.222 1.654 1.00 0.33 H new ATOM 0 HD23 LEU A 2 7.832 4.484 2.398 1.00 0.33 H new ATOM 39 N PRO A 3 8.643 1.149 -1.881 1.00 60.51 N ATOM 40 CA PRO A 3 8.692 -0.244 -2.341 1.00 64.32 C ATOM 41 C PRO A 3 8.674 -1.196 -1.125 1.00 50.42 C ATOM 42 O PRO A 3 9.676 -1.300 -0.417 1.00 30.13 O ATOM 43 CB PRO A 3 10.022 -0.329 -3.114 1.00 71.00 C ATOM 44 CG PRO A 3 10.923 0.719 -2.468 1.00 44.34 C ATOM 45 CD PRO A 3 9.958 1.794 -1.966 1.00 55.53 C ATOM 0 HA PRO A 3 7.844 -0.532 -2.962 1.00 64.32 H new ATOM 0 HB2 PRO A 3 10.459 -1.325 -3.039 1.00 71.00 H new ATOM 0 HB3 PRO A 3 9.876 -0.124 -4.174 1.00 71.00 H new ATOM 0 HG2 PRO A 3 11.504 0.293 -1.650 1.00 44.34 H new ATOM 0 HG3 PRO A 3 11.635 1.128 -3.185 1.00 44.34 H new ATOM 0 HD2 PRO A 3 10.270 2.175 -0.993 1.00 55.53 H new ATOM 0 HD3 PRO A 3 9.932 2.644 -2.648 1.00 55.53 H new ATOM 53 N TRP A 4 7.548 -1.890 -0.892 1.00 61.53 N ATOM 54 CA TRP A 4 7.294 -2.776 0.256 1.00 71.12 C ATOM 55 C TRP A 4 8.309 -3.922 0.436 1.00 64.35 C ATOM 56 O TRP A 4 8.705 -4.233 1.557 1.00 13.23 O ATOM 57 CB TRP A 4 5.863 -3.359 0.164 1.00 13.51 C ATOM 58 CG TRP A 4 4.821 -2.628 0.953 1.00 61.30 C ATOM 59 CD1 TRP A 4 4.384 -2.993 2.178 1.00 14.13 C ATOM 60 CD2 TRP A 4 4.078 -1.419 0.605 1.00 23.02 C ATOM 61 NE1 TRP A 4 3.435 -2.093 2.617 1.00 1.42 N ATOM 62 CE2 TRP A 4 3.212 -1.095 1.694 1.00 73.44 C ATOM 63 CE3 TRP A 4 4.040 -0.556 -0.516 1.00 74.22 C ATOM 64 CZ2 TRP A 4 2.371 0.032 1.681 1.00 0.30 C ATOM 65 CZ3 TRP A 4 3.205 0.580 -0.541 1.00 24.13 C ATOM 66 CH2 TRP A 4 2.373 0.876 0.555 1.00 33.03 C ATOM 0 H TRP A 4 6.753 -1.847 -1.529 1.00 61.53 H new ATOM 0 HA TRP A 4 7.408 -2.144 1.137 1.00 71.12 H new ATOM 0 HB2 TRP A 4 5.560 -3.371 -0.883 1.00 13.51 H new ATOM 0 HB3 TRP A 4 5.889 -4.396 0.500 1.00 13.51 H new ATOM 0 HD1 TRP A 4 4.725 -3.857 2.729 1.00 14.13 H new ATOM 0 HE1 TRP A 4 2.957 -2.159 3.516 1.00 1.42 H new ATOM 0 HE3 TRP A 4 4.664 -0.772 -1.371 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 1.732 0.247 2.524 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 3.204 1.227 -1.406 1.00 24.13 H new ATOM 0 HH2 TRP A 4 1.738 1.749 0.532 1.00 33.03 H new ATOM 77 N LYS A 5 8.716 -4.559 -0.673 1.00 51.43 N ATOM 78 CA LYS A 5 9.706 -5.639 -0.737 1.00 30.10 C ATOM 79 C LYS A 5 9.208 -6.919 -0.035 1.00 34.24 C ATOM 80 O LYS A 5 9.822 -7.408 0.919 1.00 4.12 O ATOM 81 CB LYS A 5 11.112 -5.180 -0.268 1.00 53.45 C ATOM 82 CG LYS A 5 11.742 -4.114 -1.184 1.00 74.44 C ATOM 83 CD LYS A 5 13.103 -3.619 -0.673 1.00 32.22 C ATOM 84 CE LYS A 5 13.696 -2.514 -1.564 1.00 71.12 C ATOM 85 NZ LYS A 5 15.016 -2.068 -1.077 1.00 60.44 N1+ ATOM 0 H LYS A 5 8.344 -4.321 -1.593 1.00 51.43 H new ATOM 0 HA LYS A 5 9.826 -5.904 -1.787 1.00 30.10 H new ATOM 0 HB2 LYS A 5 11.038 -4.782 0.744 1.00 53.45 H new ATOM 0 HB3 LYS A 5 11.773 -6.046 -0.222 1.00 53.45 H new ATOM 0 HG2 LYS A 5 11.864 -4.528 -2.185 1.00 74.44 H new ATOM 0 HG3 LYS A 5 11.061 -3.267 -1.270 1.00 74.44 H new ATOM 0 HD2 LYS A 5 12.991 -3.242 0.344 1.00 32.22 H new ATOM 0 HD3 LYS A 5 13.798 -4.457 -0.627 1.00 32.22 H new ATOM 0 HE2 LYS A 5 13.791 -2.882 -2.586 1.00 71.12 H new ATOM 0 HE3 LYS A 5 13.013 -1.665 -1.593 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 15.383 -1.323 -1.703 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 14.921 -1.693 -0.111 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 15.675 -2.873 -1.073 1.00 60.44 H new ATOM 99 N TRP A 6 8.091 -7.469 -0.525 1.00 10.01 N ATOM 100 CA TRP A 6 7.620 -8.826 -0.235 1.00 33.32 C ATOM 101 C TRP A 6 8.628 -9.837 -0.810 1.00 41.55 C ATOM 102 O TRP A 6 9.272 -9.550 -1.817 1.00 40.21 O ATOM 103 CB TRP A 6 6.223 -9.023 -0.851 1.00 33.41 C ATOM 104 CG TRP A 6 5.203 -8.004 -0.434 1.00 50.45 C ATOM 105 CD1 TRP A 6 4.639 -7.081 -1.246 1.00 1.12 C ATOM 106 CD2 TRP A 6 4.629 -7.779 0.890 1.00 13.01 C ATOM 107 NE1 TRP A 6 3.771 -6.296 -0.515 1.00 44.55 N ATOM 108 CE2 TRP A 6 3.720 -6.682 0.808 1.00 71.24 C ATOM 109 CE3 TRP A 6 4.775 -8.395 2.157 1.00 75.32 C ATOM 110 CZ2 TRP A 6 2.995 -6.217 1.919 1.00 60.34 C ATOM 111 CZ3 TRP A 6 4.052 -7.941 3.279 1.00 34.45 C ATOM 112 CH2 TRP A 6 3.165 -6.853 3.163 1.00 61.53 C ATOM 0 H TRP A 6 7.470 -6.963 -1.156 1.00 10.01 H new ATOM 0 HA TRP A 6 7.544 -8.982 0.841 1.00 33.32 H new ATOM 0 HB2 TRP A 6 6.314 -9.002 -1.937 1.00 33.41 H new ATOM 0 HB3 TRP A 6 5.858 -10.014 -0.580 1.00 33.41 H new ATOM 0 HD1 TRP A 6 4.837 -6.975 -2.302 1.00 1.12 H new ATOM 0 HE1 TRP A 6 3.232 -5.523 -0.906 1.00 44.55 H new ATOM 0 HE3 TRP A 6 5.453 -9.228 2.266 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 2.316 -5.383 1.819 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 4.179 -8.430 4.233 1.00 34.45 H new ATOM 0 HH2 TRP A 6 2.616 -6.508 4.027 1.00 61.53 H new ATOM 123 N LYS A 7 8.831 -10.962 -0.117 1.00 5.03 N ATOM 124 CA LYS A 7 9.997 -11.836 -0.301 1.00 10.53 C ATOM 125 C LYS A 7 9.638 -13.273 -0.699 1.00 73.35 C ATOM 126 O LYS A 7 10.534 -14.020 -1.068 1.00 14.52 O ATOM 127 CB LYS A 7 10.849 -11.794 0.988 1.00 64.53 C ATOM 128 CG LYS A 7 11.624 -10.470 1.161 1.00 45.51 C ATOM 129 CD LYS A 7 12.087 -10.203 2.604 1.00 22.03 C ATOM 130 CE LYS A 7 10.962 -9.725 3.546 1.00 43.21 C ATOM 131 NZ LYS A 7 10.573 -8.321 3.301 1.00 62.12 N1+ ATOM 0 H LYS A 7 8.183 -11.296 0.596 1.00 5.03 H new ATOM 0 HA LYS A 7 10.572 -11.456 -1.145 1.00 10.53 H new ATOM 0 HB2 LYS A 7 10.199 -11.943 1.850 1.00 64.53 H new ATOM 0 HB3 LYS A 7 11.557 -12.623 0.975 1.00 64.53 H new ATOM 0 HG2 LYS A 7 12.496 -10.482 0.507 1.00 45.51 H new ATOM 0 HG3 LYS A 7 10.991 -9.645 0.834 1.00 45.51 H new ATOM 0 HD2 LYS A 7 12.523 -11.116 3.010 1.00 22.03 H new ATOM 0 HD3 LYS A 7 12.877 -9.452 2.588 1.00 22.03 H new ATOM 0 HE2 LYS A 7 10.090 -10.367 3.419 1.00 43.21 H new ATOM 0 HE3 LYS A 7 11.289 -9.832 4.580 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 9.690 -8.112 3.809 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 11.326 -7.688 3.640 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 10.429 -8.173 2.282 1.00 62.12 H new ATOM 145 N TRP A 8 8.353 -13.646 -0.625 1.00 25.42 N ATOM 146 CA TRP A 8 7.766 -14.884 -1.147 1.00 1.54 C ATOM 147 C TRP A 8 8.407 -16.171 -0.586 1.00 22.23 C ATOM 148 O TRP A 8 9.056 -16.928 -1.305 1.00 32.13 O ATOM 149 CB TRP A 8 7.709 -14.861 -2.689 1.00 54.32 C ATOM 150 CG TRP A 8 6.724 -15.832 -3.273 1.00 71.22 C ATOM 151 CD1 TRP A 8 7.028 -16.878 -4.073 1.00 54.22 C ATOM 152 CD2 TRP A 8 5.274 -15.883 -3.082 1.00 43.22 C ATOM 153 NE1 TRP A 8 5.874 -17.567 -4.391 1.00 53.12 N ATOM 154 CE2 TRP A 8 4.764 -17.007 -3.797 1.00 61.44 C ATOM 155 CE3 TRP A 8 4.334 -15.096 -2.373 1.00 22.23 C ATOM 156 CZ2 TRP A 8 3.396 -17.339 -3.802 1.00 23.22 C ATOM 157 CZ3 TRP A 8 2.961 -15.420 -2.366 1.00 24.30 C ATOM 158 CH2 TRP A 8 2.493 -16.540 -3.078 1.00 71.34 C ATOM 0 H TRP A 8 7.656 -13.055 -0.172 1.00 25.42 H new ATOM 0 HA TRP A 8 6.741 -14.917 -0.779 1.00 1.54 H new ATOM 0 HB2 TRP A 8 7.452 -13.854 -3.019 1.00 54.32 H new ATOM 0 HB3 TRP A 8 8.701 -15.082 -3.083 1.00 54.32 H new ATOM 0 HD1 TRP A 8 8.021 -17.136 -4.412 1.00 54.22 H new ATOM 0 HE1 TRP A 8 5.847 -18.390 -4.992 1.00 53.12 H new ATOM 0 HE3 TRP A 8 4.675 -14.230 -1.826 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 3.044 -18.197 -4.355 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 2.266 -14.806 -1.812 1.00 24.30 H new ATOM 0 HH2 TRP A 8 1.441 -16.786 -3.068 1.00 71.34 H new ATOM 169 N THR A 9 8.191 -16.440 0.709 1.00 25.21 N ATOM 170 CA THR A 9 8.344 -17.767 1.314 1.00 12.20 C ATOM 171 C THR A 9 7.668 -18.890 0.485 1.00 41.15 C ATOM 172 O THR A 9 6.531 -18.684 0.049 1.00 51.33 O ATOM 173 CB THR A 9 7.931 -17.781 2.817 1.00 24.02 C ATOM 174 OG1 THR A 9 6.525 -17.503 3.073 1.00 31.33 O ATOM 175 CG2 THR A 9 8.813 -16.899 3.721 1.00 64.25 C ATOM 0 H THR A 9 7.899 -15.726 1.377 1.00 25.21 H new ATOM 0 HA THR A 9 9.410 -17.994 1.291 1.00 12.20 H new ATOM 0 HB THR A 9 8.104 -18.822 3.089 1.00 24.02 H new ATOM 0 HG21 THR A 9 8.459 -16.964 4.750 1.00 64.25 H new ATOM 0 HG22 THR A 9 9.846 -17.244 3.670 1.00 64.25 H new ATOM 0 HG23 THR A 9 8.759 -15.864 3.384 1.00 64.25 H new ATOM 182 N PRO A 10 8.347 -20.029 0.220 1.00 64.31 N ATOM 183 CA PRO A 10 7.894 -21.004 -0.777 1.00 2.10 C ATOM 184 C PRO A 10 6.692 -21.837 -0.312 1.00 50.42 C ATOM 185 O PRO A 10 6.536 -22.148 0.870 1.00 64.11 O ATOM 186 CB PRO A 10 9.121 -21.889 -1.047 1.00 12.40 C ATOM 187 CG PRO A 10 9.931 -21.822 0.238 1.00 75.21 C ATOM 188 CD PRO A 10 9.635 -20.427 0.794 1.00 61.22 C ATOM 0 HA PRO A 10 7.534 -20.500 -1.674 1.00 2.10 H new ATOM 0 HB2 PRO A 10 8.828 -22.913 -1.278 1.00 12.40 H new ATOM 0 HB3 PRO A 10 9.695 -21.522 -1.898 1.00 12.40 H new ATOM 0 HG2 PRO A 10 9.632 -22.602 0.939 1.00 75.21 H new ATOM 0 HG3 PRO A 10 10.995 -21.957 0.046 1.00 75.21 H new ATOM 0 HD2 PRO A 10 9.589 -20.443 1.883 1.00 61.22 H new ATOM 0 HD3 PRO A 10 10.420 -19.722 0.518 1.00 61.22 H new ATOM 196 N TRP A 11 5.854 -22.228 -1.279 1.00 54.54 N ATOM 197 CA TRP A 11 4.675 -23.053 -1.072 1.00 50.30 C ATOM 198 C TRP A 11 5.102 -24.526 -0.968 1.00 70.12 C ATOM 199 O TRP A 11 5.813 -25.046 -1.830 1.00 11.11 O ATOM 200 CB TRP A 11 3.745 -22.873 -2.287 1.00 55.51 C ATOM 201 CG TRP A 11 2.446 -23.616 -2.231 1.00 51.24 C ATOM 202 CD1 TRP A 11 1.366 -23.253 -1.504 1.00 14.21 C ATOM 203 CD2 TRP A 11 2.060 -24.833 -2.941 1.00 54.12 C ATOM 204 NE1 TRP A 11 0.346 -24.160 -1.708 1.00 31.04 N ATOM 205 CE2 TRP A 11 0.711 -25.150 -2.596 1.00 60.15 C ATOM 206 CE3 TRP A 11 2.706 -25.692 -3.861 1.00 72.31 C ATOM 207 CZ2 TRP A 11 0.037 -26.256 -3.142 1.00 20.02 C ATOM 208 CZ3 TRP A 11 2.037 -26.799 -4.424 1.00 54.03 C ATOM 209 CH2 TRP A 11 0.704 -27.082 -4.065 1.00 12.23 C ATOM 0 H TRP A 11 5.989 -21.967 -2.256 1.00 54.54 H new ATOM 0 HA TRP A 11 4.160 -22.762 -0.156 1.00 50.30 H new ATOM 0 HB2 TRP A 11 3.529 -21.811 -2.401 1.00 55.51 H new ATOM 0 HB3 TRP A 11 4.283 -23.187 -3.182 1.00 55.51 H new ATOM 0 HD1 TRP A 11 1.310 -22.386 -0.862 1.00 14.21 H new ATOM 0 HE1 TRP A 11 -0.567 -24.105 -1.257 1.00 31.04 H new ATOM 0 HE3 TRP A 11 3.731 -25.496 -4.138 1.00 72.31 H new ATOM 0 HZ2 TRP A 11 -0.982 -26.469 -2.856 1.00 20.02 H new ATOM 0 HZ3 TRP A 11 2.549 -27.432 -5.133 1.00 54.03 H new ATOM 0 HH2 TRP A 11 0.196 -27.931 -4.497 1.00 12.23 H new ATOM 220 N ARG A 12 4.646 -25.200 0.093 1.00 31.42 N ATOM 221 CA ARG A 12 4.853 -26.621 0.355 1.00 63.44 C ATOM 222 C ARG A 12 4.202 -27.480 -0.751 1.00 23.55 C ATOM 223 O ARG A 12 2.978 -27.483 -0.886 1.00 40.05 O ATOM 224 CB ARG A 12 4.315 -26.959 1.769 1.00 10.42 C ATOM 225 CG ARG A 12 2.827 -26.625 2.048 1.00 22.13 C ATOM 226 CD ARG A 12 1.916 -27.861 2.152 1.00 35.24 C ATOM 227 NE ARG A 12 2.118 -28.575 3.427 1.00 32.40 N ATOM 228 CZ ARG A 12 1.459 -29.672 3.835 1.00 31.31 C ATOM 229 NH1 ARG A 12 0.514 -30.218 3.067 1.00 53.43 N ATOM 230 NH2 ARG A 12 1.750 -30.229 5.013 1.00 53.25 N1+ ATOM 0 H ARG A 12 4.098 -24.746 0.823 1.00 31.42 H new ATOM 0 HA ARG A 12 5.918 -26.854 0.336 1.00 63.44 H new ATOM 0 HB2 ARG A 12 4.462 -28.025 1.943 1.00 10.42 H new ATOM 0 HB3 ARG A 12 4.925 -26.429 2.500 1.00 10.42 H new ATOM 0 HG2 ARG A 12 2.761 -26.058 2.977 1.00 22.13 H new ATOM 0 HG3 ARG A 12 2.455 -25.978 1.253 1.00 22.13 H new ATOM 0 HD2 ARG A 12 0.874 -27.554 2.067 1.00 35.24 H new ATOM 0 HD3 ARG A 12 2.119 -28.535 1.320 1.00 35.24 H new ATOM 0 HE ARG A 12 2.825 -28.200 4.059 1.00 32.40 H new ATOM 0 HH11 ARG A 12 0.288 -29.802 2.163 1.00 53.43 H new ATOM 0 HH12 ARG A 12 0.018 -31.051 3.384 1.00 53.43 H new ATOM 0 HH21 ARG A 12 2.474 -29.821 5.605 1.00 53.25 H new ATOM 0 HH22 ARG A 12 1.248 -31.062 5.321 1.00 53.25 H new ATOM 244 N ARG A 13 5.038 -28.174 -1.538 1.00 1.32 N ATOM 245 CA ARG A 13 4.748 -28.900 -2.779 1.00 1.31 C ATOM 246 C ARG A 13 3.716 -30.044 -2.611 1.00 64.25 C ATOM 247 O ARG A 13 4.041 -31.230 -2.683 1.00 20.10 O ATOM 248 CB ARG A 13 6.098 -29.413 -3.353 1.00 72.30 C ATOM 249 CG ARG A 13 6.034 -29.967 -4.798 1.00 73.43 C ATOM 250 CD ARG A 13 6.651 -31.369 -4.954 1.00 12.25 C ATOM 251 NE ARG A 13 5.764 -32.392 -4.375 1.00 23.31 N ATOM 252 CZ ARG A 13 5.735 -33.707 -4.622 1.00 35.45 C ATOM 253 NH1 ARG A 13 6.596 -34.267 -5.473 1.00 50.01 N ATOM 254 NH2 ARG A 13 4.822 -34.454 -3.998 1.00 23.45 N1+ ATOM 0 H ARG A 13 6.026 -28.246 -1.297 1.00 1.32 H new ATOM 0 HA ARG A 13 4.269 -28.215 -3.478 1.00 1.31 H new ATOM 0 HB2 ARG A 13 6.819 -28.596 -3.326 1.00 72.30 H new ATOM 0 HB3 ARG A 13 6.479 -30.196 -2.697 1.00 72.30 H new ATOM 0 HG2 ARG A 13 4.993 -30.001 -5.118 1.00 73.43 H new ATOM 0 HG3 ARG A 13 6.550 -29.277 -5.465 1.00 73.43 H new ATOM 0 HD2 ARG A 13 6.821 -31.582 -6.009 1.00 12.25 H new ATOM 0 HD3 ARG A 13 7.623 -31.402 -4.462 1.00 12.25 H new ATOM 0 HE ARG A 13 5.082 -32.054 -3.696 1.00 23.31 H new ATOM 0 HH11 ARG A 13 7.291 -33.691 -5.948 1.00 50.01 H new ATOM 0 HH12 ARG A 13 6.559 -35.271 -5.649 1.00 50.01 H new ATOM 0 HH21 ARG A 13 4.166 -34.020 -3.349 1.00 23.45 H new ATOM 0 HH22 ARG A 13 4.781 -35.458 -4.170 1.00 23.45 H new HETATM 268 N NH2 A 14 2.453 -29.703 -2.408 1.00 0.00 N TER 271 NH2 A 14 HETATM 272 C2 BGC A 101 4.511 -16.206 3.183 1.00 71.31 C HETATM 273 C3 BGC A 101 3.810 -14.971 2.603 1.00 71.24 C HETATM 274 C4 BGC A 101 4.697 -13.745 2.823 1.00 4.11 C HETATM 275 C5 BGC A 101 6.072 -13.983 2.170 1.00 34.14 C HETATM 276 C6 BGC A 101 7.075 -12.848 2.433 1.00 25.50 C HETATM 277 C1 BGC A 101 5.897 -16.358 2.532 1.00 41.34 C HETATM 278 O2 BGC A 101 3.745 -17.370 2.919 1.00 31.21 O HETATM 279 O3 BGC A 101 2.551 -14.776 3.232 1.00 12.43 O HETATM 280 O4 BGC A 101 4.060 -12.590 2.286 1.00 61.30 O HETATM 281 O5 BGC A 101 6.638 -15.171 2.728 1.00 43.14 O HETATM 282 O6 BGC A 101 6.754 -11.687 1.671 1.00 3.44 O HETATM 0 H6C2 BGC A 101 7.077 -12.600 3.494 1.00 25.50 H new HETATM 0 H6C1 BGC A 101 8.081 -13.184 2.182 1.00 25.50 H new HETATM 0 HD BGC A 101 4.738 -11.974 1.939 1.00 61.30 H new HETATM 0 HC BGC A 101 2.338 -13.820 3.249 1.00 12.43 H new HETATM 0 HB BGC A 101 4.331 -18.156 2.925 1.00 31.21 H new HETATM 0 H6 BGC A 101 7.044 -10.887 2.156 1.00 3.44 H new HETATM 0 H5 BGC A 101 5.902 -14.050 1.095 1.00 34.14 H new HETATM 0 H4 BGC A 101 4.849 -13.581 3.890 1.00 4.11 H new HETATM 0 H3 BGC A 101 3.643 -15.119 1.536 1.00 71.24 H new HETATM 0 H2 BGC A 101 4.616 -16.081 4.261 1.00 71.31 H new