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+ -112:sc= 0.147 (180deg=-0.121) USER MOD Single : A 5 LYS NZ :NH3+ 161:sc= 1.29 (180deg=1.1) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 BGC O2 : rot 180:sc= 0 USER MOD Single : A 101 BGC O3 : rot 151:sc= 0.0186 USER MOD Single : A 101 BGC O4 : rot -154:sc= 0.563 USER MOD Single : A 101 BGC O6 : rot 180:sc= 0.5 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 7.323 6.341 -3.557 1.00 33.32 N1+ ATOM 2 CA ILE A 1 7.793 5.086 -4.171 1.00 54.53 C ATOM 3 C ILE A 1 6.742 4.003 -3.893 1.00 61.11 C ATOM 4 O ILE A 1 5.927 4.205 -2.996 1.00 5.25 O ATOM 5 CB ILE A 1 9.198 4.694 -3.629 1.00 40.12 C ATOM 6 CG1 ILE A 1 9.255 4.510 -2.088 1.00 32.11 C ATOM 7 CG2 ILE A 1 10.272 5.688 -4.113 1.00 24.31 C ATOM 8 CD1 ILE A 1 10.526 3.802 -1.597 1.00 34.13 C ATOM 0 H1 ILE A 1 7.086 7.025 -4.304 1.00 33.32 H new ATOM 0 H2 ILE A 1 6.478 6.151 -2.981 1.00 33.32 H new ATOM 0 H3 ILE A 1 8.073 6.734 -2.953 1.00 33.32 H new ATOM 0 HA ILE A 1 7.908 5.207 -5.248 1.00 54.53 H new ATOM 0 HB ILE A 1 9.412 3.710 -4.046 1.00 40.12 H new ATOM 0 HG12 ILE A 1 9.188 5.488 -1.612 1.00 32.11 H new ATOM 0 HG13 ILE A 1 8.384 3.938 -1.767 1.00 32.11 H new ATOM 0 HG21 ILE A 1 11.245 5.392 -3.721 1.00 24.31 H new ATOM 0 HG22 ILE A 1 10.304 5.687 -5.203 1.00 24.31 H new ATOM 0 HG23 ILE A 1 10.027 6.689 -3.759 1.00 24.31 H new ATOM 0 HD11 ILE A 1 10.495 3.709 -0.511 1.00 34.13 H new ATOM 0 HD12 ILE A 1 10.586 2.810 -2.044 1.00 34.13 H new ATOM 0 HD13 ILE A 1 11.401 4.384 -1.886 1.00 34.13 H new ATOM 20 N LEU A 2 6.771 2.876 -4.611 1.00 33.43 N ATOM 21 CA LEU A 2 5.951 1.694 -4.349 1.00 2.13 C ATOM 22 C LEU A 2 6.863 0.487 -4.630 1.00 60.11 C ATOM 23 O LEU A 2 7.056 0.170 -5.801 1.00 73.45 O ATOM 24 CB LEU A 2 4.652 1.757 -5.192 1.00 31.44 C ATOM 25 CG LEU A 2 3.508 0.818 -4.738 1.00 63.14 C ATOM 26 CD1 LEU A 2 2.183 1.240 -5.392 1.00 3.41 C ATOM 27 CD2 LEU A 2 3.780 -0.667 -5.031 1.00 0.33 C ATOM 0 H LEU A 2 7.386 2.760 -5.416 1.00 33.43 H new ATOM 0 HA LEU A 2 5.593 1.621 -3.322 1.00 2.13 H new ATOM 0 HB2 LEU A 2 4.282 2.782 -5.179 1.00 31.44 H new ATOM 0 HB3 LEU A 2 4.901 1.521 -6.227 1.00 31.44 H new ATOM 0 HG LEU A 2 3.444 0.919 -3.655 1.00 63.14 H new ATOM 0 HD11 LEU A 2 1.387 0.572 -5.065 1.00 3.41 H new ATOM 0 HD12 LEU A 2 1.942 2.262 -5.100 1.00 3.41 H new ATOM 0 HD13 LEU A 2 2.279 1.186 -6.476 1.00 3.41 H new ATOM 0 HD21 LEU A 2 2.937 -1.266 -4.686 1.00 0.33 H new ATOM 0 HD22 LEU A 2 3.911 -0.808 -6.104 1.00 0.33 H new ATOM 0 HD23 LEU A 2 4.685 -0.981 -4.511 1.00 0.33 H new ATOM 39 N PRO A 3 7.493 -0.135 -3.610 1.00 60.51 N ATOM 40 CA PRO A 3 8.465 -1.215 -3.823 1.00 64.32 C ATOM 41 C PRO A 3 7.795 -2.593 -3.991 1.00 50.42 C ATOM 42 O PRO A 3 6.590 -2.771 -3.767 1.00 30.13 O ATOM 43 CB PRO A 3 9.317 -1.182 -2.541 1.00 71.00 C ATOM 44 CG PRO A 3 8.349 -0.732 -1.457 1.00 44.34 C ATOM 45 CD PRO A 3 7.418 0.235 -2.191 1.00 55.53 C ATOM 0 HA PRO A 3 9.038 -1.070 -4.739 1.00 64.32 H new ATOM 0 HB2 PRO A 3 9.737 -2.163 -2.317 1.00 71.00 H new ATOM 0 HB3 PRO A 3 10.155 -0.491 -2.638 1.00 71.00 H new ATOM 0 HG2 PRO A 3 7.801 -1.574 -1.033 1.00 44.34 H new ATOM 0 HG3 PRO A 3 8.868 -0.242 -0.633 1.00 44.34 H new ATOM 0 HD2 PRO A 3 6.397 0.152 -1.819 1.00 55.53 H new ATOM 0 HD3 PRO A 3 7.730 1.268 -2.040 1.00 55.53 H new ATOM 53 N TRP A 4 8.617 -3.595 -4.315 1.00 61.53 N ATOM 54 CA TRP A 4 8.336 -5.013 -4.112 1.00 71.12 C ATOM 55 C TRP A 4 8.651 -5.337 -2.641 1.00 64.35 C ATOM 56 O TRP A 4 9.479 -4.679 -2.015 1.00 13.23 O ATOM 57 CB TRP A 4 9.226 -5.858 -5.043 1.00 13.51 C ATOM 58 CG TRP A 4 8.879 -5.731 -6.497 1.00 61.30 C ATOM 59 CD1 TRP A 4 8.070 -6.571 -7.183 1.00 14.13 C ATOM 60 CD2 TRP A 4 9.303 -4.712 -7.456 1.00 23.02 C ATOM 61 NE1 TRP A 4 7.945 -6.130 -8.485 1.00 1.42 N ATOM 62 CE2 TRP A 4 8.683 -4.988 -8.713 1.00 73.44 C ATOM 63 CE3 TRP A 4 10.156 -3.583 -7.398 1.00 74.22 C ATOM 64 CZ2 TRP A 4 8.887 -4.182 -9.846 1.00 0.30 C ATOM 65 CZ3 TRP A 4 10.370 -2.768 -8.529 1.00 24.13 C ATOM 66 CH2 TRP A 4 9.734 -3.064 -9.751 1.00 33.03 C ATOM 0 H TRP A 4 9.529 -3.432 -4.741 1.00 61.53 H new ATOM 0 HA TRP A 4 7.294 -5.240 -4.339 1.00 71.12 H new ATOM 0 HB2 TRP A 4 10.266 -5.564 -4.901 1.00 13.51 H new ATOM 0 HB3 TRP A 4 9.148 -6.905 -4.751 1.00 13.51 H new ATOM 0 HD1 TRP A 4 7.595 -7.451 -6.775 1.00 14.13 H new ATOM 0 HE1 TRP A 4 7.375 -6.593 -9.193 1.00 1.42 H new ATOM 0 HE3 TRP A 4 10.652 -3.341 -6.470 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 8.398 -4.419 -10.780 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 11.025 -1.912 -8.458 1.00 24.13 H new ATOM 0 HH2 TRP A 4 9.897 -2.433 -10.613 1.00 33.03 H new ATOM 77 N LYS A 5 7.934 -6.305 -2.072 1.00 51.43 N ATOM 78 CA LYS A 5 7.934 -6.634 -0.652 1.00 30.10 C ATOM 79 C LYS A 5 8.297 -8.113 -0.541 1.00 34.24 C ATOM 80 O LYS A 5 7.503 -8.970 -0.923 1.00 4.12 O ATOM 81 CB LYS A 5 6.572 -6.266 0.006 1.00 53.45 C ATOM 82 CG LYS A 5 5.319 -6.356 -0.900 1.00 74.44 C ATOM 83 CD LYS A 5 5.027 -5.040 -1.654 1.00 32.22 C ATOM 84 CE LYS A 5 4.306 -5.247 -2.997 1.00 71.12 C ATOM 85 NZ LYS A 5 4.189 -3.980 -3.743 1.00 60.44 N1+ ATOM 0 H LYS A 5 7.312 -6.905 -2.613 1.00 51.43 H new ATOM 0 HA LYS A 5 8.669 -6.049 -0.099 1.00 30.10 H new ATOM 0 HB2 LYS A 5 6.420 -6.921 0.864 1.00 53.45 H new ATOM 0 HB3 LYS A 5 6.643 -5.248 0.390 1.00 53.45 H new ATOM 0 HG2 LYS A 5 5.456 -7.160 -1.623 1.00 74.44 H new ATOM 0 HG3 LYS A 5 4.454 -6.619 -0.291 1.00 74.44 H new ATOM 0 HD2 LYS A 5 4.418 -4.395 -1.020 1.00 32.22 H new ATOM 0 HD3 LYS A 5 5.967 -4.517 -1.832 1.00 32.22 H new ATOM 0 HE2 LYS A 5 4.852 -5.976 -3.597 1.00 71.12 H new ATOM 0 HE3 LYS A 5 3.313 -5.660 -2.819 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 4.004 -4.183 -4.746 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 3.405 -3.419 -3.353 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 5.075 -3.443 -3.656 1.00 60.44 H new ATOM 99 N TRP A 6 9.511 -8.390 -0.062 1.00 10.01 N ATOM 100 CA TRP A 6 10.119 -9.705 0.059 1.00 33.32 C ATOM 101 C TRP A 6 11.092 -9.618 1.240 1.00 41.55 C ATOM 102 O TRP A 6 11.812 -8.627 1.351 1.00 40.21 O ATOM 103 CB TRP A 6 10.797 -10.071 -1.277 1.00 33.41 C ATOM 104 CG TRP A 6 11.078 -11.522 -1.504 1.00 50.45 C ATOM 105 CD1 TRP A 6 12.302 -12.096 -1.532 1.00 1.12 C ATOM 106 CD2 TRP A 6 10.124 -12.589 -1.792 1.00 13.01 C ATOM 107 NE1 TRP A 6 12.169 -13.438 -1.827 1.00 44.55 N ATOM 108 CE2 TRP A 6 10.850 -13.799 -2.005 1.00 71.24 C ATOM 109 CE3 TRP A 6 8.715 -12.654 -1.912 1.00 75.32 C ATOM 110 CZ2 TRP A 6 10.214 -15.012 -2.324 1.00 60.34 C ATOM 111 CZ3 TRP A 6 8.065 -13.865 -2.229 1.00 34.45 C ATOM 112 CH2 TRP A 6 8.812 -15.042 -2.435 1.00 61.53 C ATOM 0 H TRP A 6 10.130 -7.651 0.271 1.00 10.01 H new ATOM 0 HA TRP A 6 9.399 -10.499 0.255 1.00 33.32 H new ATOM 0 HB2 TRP A 6 10.165 -9.714 -2.090 1.00 33.41 H new ATOM 0 HB3 TRP A 6 11.739 -9.526 -1.343 1.00 33.41 H new ATOM 0 HD1 TRP A 6 13.236 -11.585 -1.352 1.00 1.12 H new ATOM 0 HE1 TRP A 6 12.953 -14.086 -1.904 1.00 44.55 H new ATOM 0 HE3 TRP A 6 8.128 -11.761 -1.758 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 10.794 -15.909 -2.482 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 6.989 -13.890 -2.314 1.00 34.45 H new ATOM 0 HH2 TRP A 6 8.309 -15.966 -2.678 1.00 61.53 H new ATOM 123 N LYS A 7 11.093 -10.604 2.144 1.00 5.03 N ATOM 124 CA LYS A 7 12.033 -10.688 3.268 1.00 10.53 C ATOM 125 C LYS A 7 12.276 -12.126 3.756 1.00 73.35 C ATOM 126 O LYS A 7 12.809 -12.323 4.844 1.00 14.52 O ATOM 127 CB LYS A 7 11.691 -9.689 4.401 1.00 64.53 C ATOM 128 CG LYS A 7 10.293 -9.870 5.034 1.00 45.51 C ATOM 129 CD LYS A 7 10.196 -9.332 6.474 1.00 22.03 C ATOM 130 CE LYS A 7 10.450 -7.820 6.600 1.00 43.21 C ATOM 131 NZ LYS A 7 10.388 -7.373 8.006 1.00 62.12 N1+ ATOM 0 H LYS A 7 10.430 -11.379 2.115 1.00 5.03 H new ATOM 0 HA LYS A 7 13.000 -10.368 2.879 1.00 10.53 H new ATOM 0 HB2 LYS A 7 12.443 -9.781 5.185 1.00 64.53 H new ATOM 0 HB3 LYS A 7 11.766 -8.676 4.006 1.00 64.53 H new ATOM 0 HG2 LYS A 7 9.554 -9.362 4.414 1.00 45.51 H new ATOM 0 HG3 LYS A 7 10.037 -10.929 5.032 1.00 45.51 H new ATOM 0 HD2 LYS A 7 9.205 -9.557 6.868 1.00 22.03 H new ATOM 0 HD3 LYS A 7 10.915 -9.863 7.098 1.00 22.03 H new ATOM 0 HE2 LYS A 7 11.428 -7.579 6.184 1.00 43.21 H new ATOM 0 HE3 LYS A 7 9.711 -7.276 6.012 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 10.564 -6.349 8.053 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 9.446 -7.581 8.395 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 11.110 -7.874 8.562 1.00 62.12 H new ATOM 145 N TRP A 8 11.846 -13.129 2.987 1.00 25.42 N ATOM 146 CA TRP A 8 12.018 -14.555 3.235 1.00 1.54 C ATOM 147 C TRP A 8 11.680 -15.259 1.919 1.00 22.23 C ATOM 148 O TRP A 8 11.157 -14.611 1.014 1.00 32.13 O ATOM 149 CB TRP A 8 11.156 -15.041 4.423 1.00 54.32 C ATOM 150 CG TRP A 8 11.763 -16.174 5.187 1.00 71.22 C ATOM 151 CD1 TRP A 8 12.785 -16.042 6.063 1.00 54.22 C ATOM 152 CD2 TRP A 8 11.438 -17.598 5.158 1.00 43.22 C ATOM 153 NE1 TRP A 8 13.125 -17.281 6.561 1.00 53.12 N ATOM 154 CE2 TRP A 8 12.332 -18.280 6.040 1.00 61.44 C ATOM 155 CE3 TRP A 8 10.481 -18.389 4.480 1.00 22.23 C ATOM 156 CZ2 TRP A 8 12.287 -19.672 6.230 1.00 23.22 C ATOM 157 CZ3 TRP A 8 10.425 -19.786 4.664 1.00 24.30 C ATOM 158 CH2 TRP A 8 11.327 -20.428 5.535 1.00 71.34 C ATOM 0 H TRP A 8 11.337 -12.952 2.121 1.00 25.42 H new ATOM 0 HA TRP A 8 13.040 -14.788 3.534 1.00 1.54 H new ATOM 0 HB2 TRP A 8 10.988 -14.206 5.103 1.00 54.32 H new ATOM 0 HB3 TRP A 8 10.180 -15.349 4.049 1.00 54.32 H new ATOM 0 HD1 TRP A 8 13.261 -15.110 6.331 1.00 54.22 H new ATOM 0 HE1 TRP A 8 13.874 -17.440 7.235 1.00 53.12 H new ATOM 0 HE3 TRP A 8 9.780 -17.914 3.809 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 12.981 -20.155 6.902 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 9.686 -20.368 4.134 1.00 24.30 H new ATOM 0 HH2 TRP A 8 11.281 -21.499 5.669 1.00 71.34 H new ATOM 169 N THR A 9 11.918 -16.569 1.815 1.00 25.21 N ATOM 170 CA THR A 9 11.789 -17.333 0.571 1.00 12.20 C ATOM 171 C THR A 9 10.882 -18.565 0.800 1.00 41.15 C ATOM 172 O THR A 9 11.373 -19.692 0.885 1.00 51.33 O ATOM 173 CB THR A 9 13.219 -17.523 -0.011 1.00 24.02 C ATOM 174 OG1 THR A 9 13.147 -17.900 -1.403 1.00 31.33 O ATOM 175 CG2 THR A 9 14.214 -18.372 0.818 1.00 64.25 C ATOM 0 H THR A 9 12.211 -17.139 2.608 1.00 25.21 H new ATOM 0 HA THR A 9 11.249 -16.824 -0.227 1.00 12.20 H new ATOM 0 HB THR A 9 13.686 -16.541 0.067 1.00 24.02 H new ATOM 0 HG21 THR A 9 15.170 -18.423 0.298 1.00 64.25 H new ATOM 0 HG22 THR A 9 14.357 -17.913 1.796 1.00 64.25 H new ATOM 0 HG23 THR A 9 13.816 -19.379 0.945 1.00 64.25 H new ATOM 182 N PRO A 10 9.550 -18.378 0.978 1.00 64.31 N ATOM 183 CA PRO A 10 8.622 -19.483 1.240 1.00 2.10 C ATOM 184 C PRO A 10 8.246 -20.201 -0.068 1.00 50.42 C ATOM 185 O PRO A 10 7.454 -19.686 -0.859 1.00 64.11 O ATOM 186 CB PRO A 10 7.395 -18.803 1.873 1.00 12.40 C ATOM 187 CG PRO A 10 7.371 -17.407 1.261 1.00 75.21 C ATOM 188 CD PRO A 10 8.848 -17.088 1.028 1.00 61.22 C ATOM 0 HA PRO A 10 9.051 -20.248 1.888 1.00 2.10 H new ATOM 0 HB2 PRO A 10 6.479 -19.350 1.649 1.00 12.40 H new ATOM 0 HB3 PRO A 10 7.482 -18.759 2.959 1.00 12.40 H new ATOM 0 HG2 PRO A 10 6.805 -17.388 0.329 1.00 75.21 H new ATOM 0 HG3 PRO A 10 6.906 -16.684 1.931 1.00 75.21 H new ATOM 0 HD2 PRO A 10 8.984 -16.536 0.098 1.00 61.22 H new ATOM 0 HD3 PRO A 10 9.241 -16.463 1.830 1.00 61.22 H new ATOM 196 N TRP A 11 8.768 -21.416 -0.269 1.00 54.54 N ATOM 197 CA TRP A 11 8.440 -22.274 -1.406 1.00 50.30 C ATOM 198 C TRP A 11 7.001 -22.803 -1.231 1.00 70.12 C ATOM 199 O TRP A 11 6.752 -23.777 -0.521 1.00 11.11 O ATOM 200 CB TRP A 11 9.459 -23.435 -1.470 1.00 55.51 C ATOM 201 CG TRP A 11 9.483 -24.283 -2.714 1.00 51.24 C ATOM 202 CD1 TRP A 11 8.702 -24.143 -3.812 1.00 14.21 C ATOM 203 CD2 TRP A 11 10.371 -25.408 -3.004 1.00 54.12 C ATOM 204 NE1 TRP A 11 9.045 -25.094 -4.750 1.00 31.04 N ATOM 205 CE2 TRP A 11 10.074 -25.898 -4.312 1.00 60.15 C ATOM 206 CE3 TRP A 11 11.410 -26.059 -2.298 1.00 72.31 C ATOM 207 CZ2 TRP A 11 10.774 -26.970 -4.892 1.00 20.02 C ATOM 208 CZ3 TRP A 11 12.120 -27.137 -2.868 1.00 54.03 C ATOM 209 CH2 TRP A 11 11.804 -27.591 -4.163 1.00 12.23 C ATOM 0 H TRP A 11 9.444 -21.836 0.369 1.00 54.54 H new ATOM 0 HA TRP A 11 8.494 -21.716 -2.341 1.00 50.30 H new ATOM 0 HB2 TRP A 11 10.455 -23.014 -1.333 1.00 55.51 H new ATOM 0 HB3 TRP A 11 9.271 -24.092 -0.621 1.00 55.51 H new ATOM 0 HD1 TRP A 11 7.928 -23.400 -3.934 1.00 14.21 H new ATOM 0 HE1 TRP A 11 8.591 -25.190 -5.658 1.00 31.04 H new ATOM 0 HE3 TRP A 11 11.665 -25.724 -1.303 1.00 72.31 H new ATOM 0 HZ2 TRP A 11 10.524 -27.313 -5.885 1.00 20.02 H new ATOM 0 HZ3 TRP A 11 12.910 -27.616 -2.308 1.00 54.03 H new ATOM 0 HH2 TRP A 11 12.352 -28.415 -4.596 1.00 12.23 H new ATOM 220 N ARG A 12 6.045 -22.111 -1.853 1.00 31.42 N ATOM 221 CA ARG A 12 4.643 -22.493 -1.940 1.00 63.44 C ATOM 222 C ARG A 12 4.426 -23.199 -3.286 1.00 23.55 C ATOM 223 O ARG A 12 5.016 -22.809 -4.292 1.00 40.05 O ATOM 224 CB ARG A 12 3.775 -21.215 -1.924 1.00 10.42 C ATOM 225 CG ARG A 12 3.803 -20.475 -0.574 1.00 22.13 C ATOM 226 CD ARG A 12 2.899 -19.230 -0.559 1.00 35.24 C ATOM 227 NE ARG A 12 2.619 -18.785 0.821 1.00 32.40 N ATOM 228 CZ ARG A 12 1.517 -18.161 1.269 1.00 31.31 C ATOM 229 NH1 ARG A 12 0.526 -17.832 0.436 1.00 53.43 N ATOM 230 NH2 ARG A 12 1.411 -17.870 2.566 1.00 53.25 N1+ ATOM 0 H ARG A 12 6.240 -21.231 -2.330 1.00 31.42 H new ATOM 0 HA ARG A 12 4.375 -23.143 -1.107 1.00 63.44 H new ATOM 0 HB2 ARG A 12 4.120 -20.540 -2.707 1.00 10.42 H new ATOM 0 HB3 ARG A 12 2.745 -21.481 -2.163 1.00 10.42 H new ATOM 0 HG2 ARG A 12 3.488 -21.157 0.216 1.00 22.13 H new ATOM 0 HG3 ARG A 12 4.827 -20.178 -0.349 1.00 22.13 H new ATOM 0 HD2 ARG A 12 3.379 -18.423 -1.113 1.00 35.24 H new ATOM 0 HD3 ARG A 12 1.962 -19.453 -1.069 1.00 35.24 H new ATOM 0 HE ARG A 12 3.345 -18.973 1.513 1.00 32.40 H new ATOM 0 HH11 ARG A 12 0.599 -18.054 -0.557 1.00 53.43 H new ATOM 0 HH12 ARG A 12 -0.304 -17.358 0.793 1.00 53.43 H new ATOM 0 HH21 ARG A 12 2.163 -18.121 3.208 1.00 53.25 H new ATOM 0 HH22 ARG A 12 0.578 -17.396 2.916 1.00 53.25 H new ATOM 244 N ARG A 13 3.545 -24.205 -3.308 1.00 1.32 N ATOM 245 CA ARG A 13 3.045 -24.821 -4.532 1.00 1.31 C ATOM 246 C ARG A 13 1.736 -24.096 -4.887 1.00 64.25 C ATOM 247 O ARG A 13 0.952 -23.757 -4.002 1.00 20.10 O ATOM 248 CB ARG A 13 2.790 -26.332 -4.278 1.00 72.30 C ATOM 249 CG ARG A 13 1.668 -26.703 -3.278 1.00 73.43 C ATOM 250 CD ARG A 13 1.572 -28.214 -3.012 1.00 12.25 C ATOM 251 NE ARG A 13 2.433 -28.626 -1.885 1.00 23.31 N ATOM 252 CZ ARG A 13 2.062 -29.214 -0.735 1.00 35.45 C ATOM 253 NH1 ARG A 13 0.779 -29.478 -0.470 1.00 50.01 N ATOM 254 NH2 ARG A 13 2.992 -29.534 0.166 1.00 23.45 N1+ ATOM 0 H ARG A 13 3.156 -24.617 -2.460 1.00 1.32 H new ATOM 0 HA ARG A 13 3.759 -24.737 -5.351 1.00 1.31 H new ATOM 0 HB2 ARG A 13 2.558 -26.801 -5.234 1.00 72.30 H new ATOM 0 HB3 ARG A 13 3.720 -26.776 -3.922 1.00 72.30 H new ATOM 0 HG2 ARG A 13 1.844 -26.185 -2.335 1.00 73.43 H new ATOM 0 HG3 ARG A 13 0.713 -26.347 -3.664 1.00 73.43 H new ATOM 0 HD2 ARG A 13 0.537 -28.480 -2.796 1.00 12.25 H new ATOM 0 HD3 ARG A 13 1.861 -28.761 -3.910 1.00 12.25 H new ATOM 0 HE ARG A 13 3.430 -28.442 -1.993 1.00 23.31 H new ATOM 0 HH11 ARG A 13 0.057 -29.232 -1.148 1.00 50.01 H new ATOM 0 HH12 ARG A 13 0.522 -29.925 0.410 1.00 50.01 H new ATOM 0 HH21 ARG A 13 3.974 -29.332 -0.021 1.00 23.45 H new ATOM 0 HH22 ARG A 13 2.721 -29.981 1.042 1.00 23.45 H new HETATM 268 N NH2 A 14 1.476 -23.855 -6.164 1.00 0.00 N TER 271 NH2 A 14 HETATM 272 C2 BGC A 101 12.798 -19.458 -3.195 1.00 71.31 C HETATM 273 C3 BGC A 101 13.105 -20.882 -3.668 1.00 71.24 C HETATM 274 C4 BGC A 101 14.604 -21.168 -3.567 1.00 4.11 C HETATM 275 C5 BGC A 101 15.084 -20.915 -2.119 1.00 34.14 C HETATM 276 C6 BGC A 101 16.611 -21.058 -1.948 1.00 25.50 C HETATM 277 C1 BGC A 101 13.379 -19.240 -1.785 1.00 41.34 C HETATM 278 O2 BGC A 101 11.388 -19.266 -3.183 1.00 31.21 O HETATM 279 O3 BGC A 101 12.684 -21.063 -5.015 1.00 12.43 O HETATM 280 O4 BGC A 101 14.847 -22.511 -3.977 1.00 61.30 O HETATM 281 O5 BGC A 101 14.757 -19.562 -1.780 1.00 43.14 O HETATM 282 O6 BGC A 101 17.074 -22.382 -2.221 1.00 3.44 O HETATM 0 H6C2 BGC A 101 17.114 -20.357 -2.614 1.00 25.50 H new HETATM 0 H6C1 BGC A 101 16.886 -20.784 -0.929 1.00 25.50 H new HETATM 0 HD BGC A 101 15.663 -22.842 -3.546 1.00 61.30 H new HETATM 0 HC BGC A 101 13.256 -21.730 -5.450 1.00 12.43 H new HETATM 0 HB BGC A 101 11.184 -18.357 -2.880 1.00 31.21 H new HETATM 0 H6 BGC A 101 18.046 -22.420 -2.101 1.00 3.44 H new HETATM 0 H5 BGC A 101 14.598 -21.656 -1.484 1.00 34.14 H new HETATM 0 H4 BGC A 101 15.166 -20.502 -4.222 1.00 4.11 H new HETATM 0 H3 BGC A 101 12.561 -21.574 -3.025 1.00 71.24 H new HETATM 0 H2 BGC A 101 13.254 -18.737 -3.874 1.00 71.31 H new