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+ 137:sc= 0.246 (180deg=-0.0177) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= 1.03 (180deg=0.605) USER MOD Single : A 101 BGC O2 : rot 180:sc= 0 USER MOD Single : A 101 BGC O3 : rot 155:sc= 0.0193 USER MOD Single : A 101 BGC O4 : rot 150:sc= 0.0241 USER MOD Single : A 101 BGC O6 : rot 31:sc= 0.91 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.233 4.984 -4.811 1.00 33.32 N1+ ATOM 2 CA ILE A 1 3.601 3.562 -4.929 1.00 54.53 C ATOM 3 C ILE A 1 4.604 3.275 -3.805 1.00 61.11 C ATOM 4 O ILE A 1 5.251 4.220 -3.359 1.00 5.25 O ATOM 5 CB ILE A 1 4.151 3.256 -6.356 1.00 40.12 C ATOM 6 CG1 ILE A 1 4.372 1.743 -6.593 1.00 32.11 C ATOM 7 CG2 ILE A 1 5.418 4.068 -6.713 1.00 24.31 C ATOM 8 CD1 ILE A 1 4.529 1.362 -8.072 1.00 34.13 C ATOM 0 H1 ILE A 1 3.214 5.417 -5.756 1.00 33.32 H new ATOM 0 H2 ILE A 1 2.292 5.064 -4.375 1.00 33.32 H new ATOM 0 H3 ILE A 1 3.932 5.476 -4.219 1.00 33.32 H new ATOM 0 HA ILE A 1 2.742 2.902 -4.813 1.00 54.53 H new ATOM 0 HB ILE A 1 3.368 3.586 -7.038 1.00 40.12 H new ATOM 0 HG12 ILE A 1 5.262 1.426 -6.050 1.00 32.11 H new ATOM 0 HG13 ILE A 1 3.530 1.193 -6.173 1.00 32.11 H new ATOM 0 HG21 ILE A 1 5.747 3.806 -7.719 1.00 24.31 H new ATOM 0 HG22 ILE A 1 5.191 5.133 -6.671 1.00 24.31 H new ATOM 0 HG23 ILE A 1 6.210 3.838 -6.001 1.00 24.31 H new ATOM 0 HD11 ILE A 1 4.680 0.286 -8.156 1.00 34.13 H new ATOM 0 HD12 ILE A 1 3.630 1.646 -8.618 1.00 34.13 H new ATOM 0 HD13 ILE A 1 5.389 1.883 -8.493 1.00 34.13 H new ATOM 20 N LEU A 2 4.719 2.026 -3.347 1.00 33.43 N ATOM 21 CA LEU A 2 5.697 1.589 -2.351 1.00 2.13 C ATOM 22 C LEU A 2 6.778 0.818 -3.139 1.00 60.11 C ATOM 23 O LEU A 2 6.434 -0.209 -3.731 1.00 73.45 O ATOM 24 CB LEU A 2 4.936 0.662 -1.360 1.00 31.44 C ATOM 25 CG LEU A 2 5.675 0.184 -0.085 1.00 63.14 C ATOM 26 CD1 LEU A 2 6.523 -1.078 -0.305 1.00 3.41 C ATOM 27 CD2 LEU A 2 6.470 1.291 0.625 1.00 0.33 C ATOM 0 H LEU A 2 4.116 1.269 -3.669 1.00 33.43 H new ATOM 0 HA LEU A 2 6.162 2.398 -1.788 1.00 2.13 H new ATOM 0 HB2 LEU A 2 4.032 1.184 -1.044 1.00 31.44 H new ATOM 0 HB3 LEU A 2 4.617 -0.223 -1.911 1.00 31.44 H new ATOM 0 HG LEU A 2 4.873 -0.097 0.598 1.00 63.14 H new ATOM 0 HD11 LEU A 2 7.012 -1.355 0.629 1.00 3.41 H new ATOM 0 HD12 LEU A 2 5.881 -1.895 -0.635 1.00 3.41 H new ATOM 0 HD13 LEU A 2 7.279 -0.881 -1.065 1.00 3.41 H new ATOM 0 HD21 LEU A 2 6.959 0.879 1.508 1.00 0.33 H new ATOM 0 HD22 LEU A 2 7.223 1.690 -0.054 1.00 0.33 H new ATOM 0 HD23 LEU A 2 5.792 2.090 0.925 1.00 0.33 H new ATOM 39 N PRO A 3 8.032 1.313 -3.238 1.00 60.51 N ATOM 40 CA PRO A 3 9.128 0.594 -3.905 1.00 64.32 C ATOM 41 C PRO A 3 9.755 -0.455 -2.965 1.00 50.42 C ATOM 42 O PRO A 3 9.659 -0.332 -1.746 1.00 30.13 O ATOM 43 CB PRO A 3 10.147 1.693 -4.243 1.00 71.00 C ATOM 44 CG PRO A 3 9.962 2.729 -3.143 1.00 44.34 C ATOM 45 CD PRO A 3 8.475 2.638 -2.791 1.00 55.53 C ATOM 0 HA PRO A 3 8.789 0.047 -4.785 1.00 64.32 H new ATOM 0 HB2 PRO A 3 11.164 1.302 -4.254 1.00 71.00 H new ATOM 0 HB3 PRO A 3 9.959 2.121 -5.228 1.00 71.00 H new ATOM 0 HG2 PRO A 3 10.590 2.510 -2.280 1.00 44.34 H new ATOM 0 HG3 PRO A 3 10.230 3.728 -3.487 1.00 44.34 H new ATOM 0 HD2 PRO A 3 8.320 2.760 -1.719 1.00 55.53 H new ATOM 0 HD3 PRO A 3 7.908 3.426 -3.286 1.00 55.53 H new ATOM 53 N TRP A 4 10.416 -1.467 -3.546 1.00 61.53 N ATOM 54 CA TRP A 4 11.061 -2.608 -2.878 1.00 71.12 C ATOM 55 C TRP A 4 10.045 -3.733 -2.581 1.00 64.35 C ATOM 56 O TRP A 4 8.855 -3.600 -2.872 1.00 13.23 O ATOM 57 CB TRP A 4 11.942 -2.188 -1.673 1.00 13.51 C ATOM 58 CG TRP A 4 13.049 -3.127 -1.303 1.00 61.30 C ATOM 59 CD1 TRP A 4 13.067 -3.940 -0.223 1.00 14.13 C ATOM 60 CD2 TRP A 4 14.316 -3.349 -1.995 1.00 23.02 C ATOM 61 NE1 TRP A 4 14.241 -4.665 -0.213 1.00 1.42 N ATOM 62 CE2 TRP A 4 15.058 -4.332 -1.272 1.00 73.44 C ATOM 63 CE3 TRP A 4 14.924 -2.809 -3.153 1.00 74.22 C ATOM 64 CZ2 TRP A 4 16.336 -4.756 -1.676 1.00 0.30 C ATOM 65 CZ3 TRP A 4 16.206 -3.226 -3.568 1.00 24.13 C ATOM 66 CH2 TRP A 4 16.911 -4.198 -2.832 1.00 33.03 C ATOM 0 H TRP A 4 10.521 -1.514 -4.559 1.00 61.53 H new ATOM 0 HA TRP A 4 11.777 -3.040 -3.577 1.00 71.12 H new ATOM 0 HB2 TRP A 4 12.378 -1.213 -1.891 1.00 13.51 H new ATOM 0 HB3 TRP A 4 11.296 -2.061 -0.804 1.00 13.51 H new ATOM 0 HD1 TRP A 4 12.284 -4.011 0.517 1.00 14.13 H new ATOM 0 HE1 TRP A 4 14.476 -5.363 0.493 1.00 1.42 H new ATOM 0 HE3 TRP A 4 14.397 -2.064 -3.730 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 16.870 -5.501 -1.105 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 16.649 -2.798 -4.455 1.00 24.13 H new ATOM 0 HH2 TRP A 4 17.892 -4.514 -3.155 1.00 33.03 H new ATOM 77 N LYS A 5 10.509 -4.868 -2.045 1.00 51.43 N ATOM 78 CA LYS A 5 9.701 -5.973 -1.537 1.00 30.10 C ATOM 79 C LYS A 5 10.606 -6.920 -0.743 1.00 34.24 C ATOM 80 O LYS A 5 11.722 -7.191 -1.178 1.00 4.12 O ATOM 81 CB LYS A 5 8.925 -6.699 -2.670 1.00 53.45 C ATOM 82 CG LYS A 5 9.802 -7.247 -3.819 1.00 74.44 C ATOM 83 CD LYS A 5 9.003 -7.729 -5.041 1.00 32.22 C ATOM 84 CE LYS A 5 8.455 -6.573 -5.899 1.00 71.12 C ATOM 85 NZ LYS A 5 7.787 -7.068 -7.118 1.00 60.44 N1+ ATOM 0 H LYS A 5 11.509 -5.045 -1.951 1.00 51.43 H new ATOM 0 HA LYS A 5 8.933 -5.581 -0.871 1.00 30.10 H new ATOM 0 HB2 LYS A 5 8.366 -7.527 -2.234 1.00 53.45 H new ATOM 0 HB3 LYS A 5 8.194 -6.007 -3.090 1.00 53.45 H new ATOM 0 HG2 LYS A 5 10.496 -6.468 -4.136 1.00 74.44 H new ATOM 0 HG3 LYS A 5 10.402 -8.074 -3.441 1.00 74.44 H new ATOM 0 HD2 LYS A 5 9.641 -8.361 -5.659 1.00 32.22 H new ATOM 0 HD3 LYS A 5 8.172 -8.348 -4.703 1.00 32.22 H new ATOM 0 HE2 LYS A 5 7.750 -5.985 -5.311 1.00 71.12 H new ATOM 0 HE3 LYS A 5 9.272 -5.907 -6.177 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 7.431 -6.262 -7.670 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 8.466 -7.608 -7.691 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 6.992 -7.684 -6.853 1.00 60.44 H new ATOM 99 N TRP A 6 10.125 -7.455 0.386 1.00 10.01 N ATOM 100 CA TRP A 6 10.783 -8.528 1.126 1.00 33.32 C ATOM 101 C TRP A 6 9.746 -9.345 1.909 1.00 41.55 C ATOM 102 O TRP A 6 8.843 -8.773 2.534 1.00 40.21 O ATOM 103 CB TRP A 6 11.944 -8.008 1.998 1.00 33.41 C ATOM 104 CG TRP A 6 12.845 -9.088 2.520 1.00 50.45 C ATOM 105 CD1 TRP A 6 13.932 -9.570 1.876 1.00 1.12 C ATOM 106 CD2 TRP A 6 12.744 -9.850 3.763 1.00 13.01 C ATOM 107 NE1 TRP A 6 14.498 -10.581 2.624 1.00 44.55 N ATOM 108 CE2 TRP A 6 13.809 -10.802 3.797 1.00 71.24 C ATOM 109 CE3 TRP A 6 11.863 -9.837 4.871 1.00 75.32 C ATOM 110 CZ2 TRP A 6 13.985 -11.699 4.864 1.00 60.34 C ATOM 111 CZ3 TRP A 6 12.030 -10.729 5.950 1.00 34.45 C ATOM 112 CH2 TRP A 6 13.088 -11.660 5.948 1.00 61.53 C ATOM 0 H TRP A 6 9.252 -7.146 0.815 1.00 10.01 H new ATOM 0 HA TRP A 6 11.252 -9.205 0.412 1.00 33.32 H new ATOM 0 HB2 TRP A 6 12.537 -7.305 1.414 1.00 33.41 H new ATOM 0 HB3 TRP A 6 11.532 -7.454 2.841 1.00 33.41 H new ATOM 0 HD1 TRP A 6 14.300 -9.218 0.924 1.00 1.12 H new ATOM 0 HE1 TRP A 6 15.328 -11.103 2.343 1.00 44.55 H new ATOM 0 HE3 TRP A 6 11.047 -9.130 4.890 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 14.798 -12.409 4.853 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 11.343 -10.699 6.783 1.00 34.45 H new ATOM 0 HH2 TRP A 6 13.210 -12.342 6.776 1.00 61.53 H new ATOM 123 N LYS A 7 9.894 -10.671 1.853 1.00 5.03 N ATOM 124 CA LYS A 7 9.218 -11.798 2.507 1.00 10.53 C ATOM 125 C LYS A 7 9.271 -12.963 1.506 1.00 73.35 C ATOM 126 O LYS A 7 9.343 -12.722 0.299 1.00 14.52 O ATOM 127 CB LYS A 7 7.751 -11.520 2.929 1.00 64.53 C ATOM 128 CG LYS A 7 6.762 -11.115 1.810 1.00 45.51 C ATOM 129 CD LYS A 7 5.430 -10.552 2.345 1.00 22.03 C ATOM 130 CE LYS A 7 5.413 -9.027 2.567 1.00 43.21 C ATOM 131 NZ LYS A 7 6.376 -8.584 3.593 1.00 62.12 N1+ ATOM 0 H LYS A 7 10.620 -11.040 1.238 1.00 5.03 H new ATOM 0 HA LYS A 7 9.730 -12.013 3.445 1.00 10.53 H new ATOM 0 HB2 LYS A 7 7.363 -12.415 3.416 1.00 64.53 H new ATOM 0 HB3 LYS A 7 7.758 -10.728 3.677 1.00 64.53 H new ATOM 0 HG2 LYS A 7 7.233 -10.368 1.171 1.00 45.51 H new ATOM 0 HG3 LYS A 7 6.556 -11.984 1.185 1.00 45.51 H new ATOM 0 HD2 LYS A 7 4.635 -10.812 1.645 1.00 22.03 H new ATOM 0 HD3 LYS A 7 5.197 -11.045 3.289 1.00 22.03 H new ATOM 0 HE2 LYS A 7 5.637 -8.526 1.625 1.00 43.21 H new ATOM 0 HE3 LYS A 7 4.410 -8.719 2.861 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 6.162 -7.605 3.870 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 6.305 -9.203 4.426 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 7.341 -8.632 3.207 1.00 62.12 H new ATOM 145 N TRP A 8 9.260 -14.206 2.001 1.00 25.42 N ATOM 146 CA TRP A 8 9.401 -15.401 1.171 1.00 1.54 C ATOM 147 C TRP A 8 8.061 -15.784 0.527 1.00 22.23 C ATOM 148 O TRP A 8 6.990 -15.435 1.028 1.00 32.13 O ATOM 149 CB TRP A 8 9.893 -16.576 2.048 1.00 54.32 C ATOM 150 CG TRP A 8 10.870 -17.492 1.370 1.00 71.22 C ATOM 151 CD1 TRP A 8 10.572 -18.636 0.715 1.00 54.22 C ATOM 152 CD2 TRP A 8 12.321 -17.352 1.284 1.00 43.22 C ATOM 153 NE1 TRP A 8 11.730 -19.202 0.218 1.00 53.12 N ATOM 154 CE2 TRP A 8 12.842 -18.454 0.539 1.00 61.44 C ATOM 155 CE3 TRP A 8 13.253 -16.401 1.761 1.00 22.23 C ATOM 156 CZ2 TRP A 8 14.215 -18.601 0.278 1.00 23.22 C ATOM 157 CZ3 TRP A 8 14.632 -16.535 1.502 1.00 24.30 C ATOM 158 CH2 TRP A 8 15.113 -17.632 0.762 1.00 71.34 C ATOM 0 H TRP A 8 9.152 -14.409 2.995 1.00 25.42 H new ATOM 0 HA TRP A 8 10.121 -15.189 0.380 1.00 1.54 H new ATOM 0 HB2 TRP A 8 10.357 -16.172 2.948 1.00 54.32 H new ATOM 0 HB3 TRP A 8 9.030 -17.159 2.369 1.00 54.32 H new ATOM 0 HD1 TRP A 8 9.579 -19.045 0.598 1.00 54.22 H new ATOM 0 HE1 TRP A 8 11.758 -20.068 -0.321 1.00 53.12 H new ATOM 0 HE3 TRP A 8 12.901 -15.556 2.335 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 14.576 -19.447 -0.287 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 15.323 -15.793 1.873 1.00 24.30 H new ATOM 0 HH2 TRP A 8 16.171 -17.730 0.566 1.00 71.34 H new ATOM 169 N THR A 9 8.136 -16.532 -0.573 1.00 25.21 N ATOM 170 CA THR A 9 7.012 -17.134 -1.279 1.00 12.20 C ATOM 171 C THR A 9 6.414 -18.327 -0.488 1.00 41.15 C ATOM 172 O THR A 9 7.109 -18.920 0.345 1.00 51.33 O ATOM 173 CB THR A 9 7.551 -17.597 -2.657 1.00 24.02 C ATOM 174 OG1 THR A 9 8.757 -18.378 -2.427 1.00 31.33 O ATOM 175 CG2 THR A 9 7.708 -16.408 -3.630 1.00 64.25 C ATOM 0 H THR A 9 9.030 -16.744 -1.017 1.00 25.21 H new ATOM 0 HA THR A 9 6.203 -16.412 -1.395 1.00 12.20 H new ATOM 0 HB THR A 9 6.839 -18.247 -3.166 1.00 24.02 H new ATOM 0 HG21 THR A 9 8.088 -16.768 -4.586 1.00 64.25 H new ATOM 0 HG22 THR A 9 6.740 -15.931 -3.781 1.00 64.25 H new ATOM 0 HG23 THR A 9 8.408 -15.685 -3.211 1.00 64.25 H new ATOM 182 N PRO A 10 5.138 -18.718 -0.725 1.00 64.31 N ATOM 183 CA PRO A 10 4.473 -19.828 -0.015 1.00 2.10 C ATOM 184 C PRO A 10 4.950 -21.217 -0.506 1.00 50.42 C ATOM 185 O PRO A 10 4.169 -22.031 -0.994 1.00 64.11 O ATOM 186 CB PRO A 10 2.974 -19.579 -0.258 1.00 12.40 C ATOM 187 CG PRO A 10 2.922 -18.901 -1.617 1.00 75.21 C ATOM 188 CD PRO A 10 4.211 -18.077 -1.665 1.00 61.22 C ATOM 0 HA PRO A 10 4.713 -19.847 1.048 1.00 2.10 H new ATOM 0 HB2 PRO A 10 2.410 -20.512 -0.257 1.00 12.40 H new ATOM 0 HB3 PRO A 10 2.545 -18.946 0.519 1.00 12.40 H new ATOM 0 HG2 PRO A 10 2.883 -19.630 -2.426 1.00 75.21 H new ATOM 0 HG3 PRO A 10 2.039 -18.269 -1.715 1.00 75.21 H new ATOM 0 HD2 PRO A 10 4.626 -18.061 -2.673 1.00 61.22 H new ATOM 0 HD3 PRO A 10 4.023 -17.041 -1.382 1.00 61.22 H new ATOM 196 N TRP A 11 6.250 -21.496 -0.352 1.00 54.54 N ATOM 197 CA TRP A 11 6.954 -22.662 -0.896 1.00 50.30 C ATOM 198 C TRP A 11 6.557 -23.981 -0.202 1.00 70.12 C ATOM 199 O TRP A 11 6.750 -25.070 -0.741 1.00 11.11 O ATOM 200 CB TRP A 11 8.470 -22.419 -0.715 1.00 55.51 C ATOM 201 CG TRP A 11 9.337 -22.917 -1.829 1.00 51.24 C ATOM 202 CD1 TRP A 11 9.665 -22.188 -2.917 1.00 14.21 C ATOM 203 CD2 TRP A 11 10.001 -24.208 -1.997 1.00 54.12 C ATOM 204 NE1 TRP A 11 10.477 -22.930 -3.747 1.00 31.04 N ATOM 205 CE2 TRP A 11 10.720 -24.186 -3.233 1.00 60.15 C ATOM 206 CE3 TRP A 11 10.069 -25.401 -1.239 1.00 72.31 C ATOM 207 CZ2 TRP A 11 11.464 -25.287 -3.691 1.00 20.02 C ATOM 208 CZ3 TRP A 11 10.814 -26.512 -1.687 1.00 54.03 C ATOM 209 CH2 TRP A 11 11.511 -26.456 -2.910 1.00 12.23 C ATOM 0 H TRP A 11 6.869 -20.885 0.181 1.00 54.54 H new ATOM 0 HA TRP A 11 6.682 -22.771 -1.946 1.00 50.30 H new ATOM 0 HB2 TRP A 11 8.638 -21.348 -0.597 1.00 55.51 H new ATOM 0 HB3 TRP A 11 8.789 -22.895 0.212 1.00 55.51 H new ATOM 0 HD1 TRP A 11 9.340 -21.176 -3.108 1.00 14.21 H new ATOM 0 HE1 TRP A 11 10.852 -22.592 -4.633 1.00 31.04 H new ATOM 0 HE3 TRP A 11 9.540 -25.462 -0.299 1.00 72.31 H new ATOM 0 HZ2 TRP A 11 11.993 -25.236 -4.631 1.00 20.02 H new ATOM 0 HZ3 TRP A 11 10.850 -27.411 -1.089 1.00 54.03 H new ATOM 0 HH2 TRP A 11 12.081 -27.309 -3.247 1.00 12.23 H new ATOM 220 N ARG A 12 5.967 -23.899 0.998 1.00 31.42 N ATOM 221 CA ARG A 12 5.457 -25.034 1.755 1.00 63.44 C ATOM 222 C ARG A 12 4.062 -25.395 1.200 1.00 23.55 C ATOM 223 O ARG A 12 3.051 -25.047 1.806 1.00 40.05 O ATOM 224 CB ARG A 12 5.401 -24.636 3.251 1.00 10.42 C ATOM 225 CG ARG A 12 5.038 -25.801 4.194 1.00 22.13 C ATOM 226 CD ARG A 12 5.024 -25.387 5.673 1.00 35.24 C ATOM 227 NE ARG A 12 4.726 -26.540 6.545 1.00 32.40 N ATOM 228 CZ ARG A 12 5.589 -27.245 7.293 1.00 31.31 C ATOM 229 NH1 ARG A 12 6.894 -26.957 7.283 1.00 53.43 N ATOM 230 NH2 ARG A 12 5.136 -28.248 8.050 1.00 53.25 N1+ ATOM 0 H ARG A 12 5.831 -23.009 1.478 1.00 31.42 H new ATOM 0 HA ARG A 12 6.100 -25.909 1.661 1.00 63.44 H new ATOM 0 HB2 ARG A 12 6.369 -24.231 3.546 1.00 10.42 H new ATOM 0 HB3 ARG A 12 4.670 -23.838 3.377 1.00 10.42 H new ATOM 0 HG2 ARG A 12 4.057 -26.191 3.921 1.00 22.13 H new ATOM 0 HG3 ARG A 12 5.753 -26.611 4.055 1.00 22.13 H new ATOM 0 HD2 ARG A 12 5.991 -24.962 5.944 1.00 35.24 H new ATOM 0 HD3 ARG A 12 4.278 -24.607 5.828 1.00 35.24 H new ATOM 0 HE ARG A 12 3.750 -26.835 6.584 1.00 32.40 H new ATOM 0 HH11 ARG A 12 7.244 -26.194 6.703 1.00 53.43 H new ATOM 0 HH12 ARG A 12 7.540 -27.500 7.856 1.00 53.43 H new ATOM 0 HH21 ARG A 12 4.141 -28.473 8.057 1.00 53.25 H new ATOM 0 HH22 ARG A 12 5.785 -28.789 8.622 1.00 53.25 H new ATOM 244 N ARG A 13 4.066 -26.080 0.046 1.00 1.32 N ATOM 245 CA ARG A 13 3.042 -26.619 -0.872 1.00 1.31 C ATOM 246 C ARG A 13 1.649 -27.059 -0.332 1.00 64.25 C ATOM 247 O ARG A 13 0.914 -27.795 -0.986 1.00 20.10 O ATOM 248 CB ARG A 13 3.773 -27.616 -1.820 1.00 72.30 C ATOM 249 CG ARG A 13 2.983 -28.293 -2.964 1.00 73.43 C ATOM 250 CD ARG A 13 2.557 -29.742 -2.646 1.00 12.25 C ATOM 251 NE ARG A 13 1.616 -30.279 -3.646 1.00 23.31 N ATOM 252 CZ ARG A 13 0.281 -30.145 -3.641 1.00 35.45 C ATOM 253 NH1 ARG A 13 -0.333 -29.378 -2.738 1.00 50.01 N ATOM 254 NH2 ARG A 13 -0.446 -30.786 -4.557 1.00 23.45 N1+ ATOM 0 H ARG A 13 4.980 -26.315 -0.341 1.00 1.32 H new ATOM 0 HA ARG A 13 2.634 -25.770 -1.420 1.00 1.31 H new ATOM 0 HB2 ARG A 13 4.611 -27.084 -2.271 1.00 72.30 H new ATOM 0 HB3 ARG A 13 4.194 -28.408 -1.200 1.00 72.30 H new ATOM 0 HG2 ARG A 13 2.094 -27.701 -3.181 1.00 73.43 H new ATOM 0 HG3 ARG A 13 3.594 -28.292 -3.867 1.00 73.43 H new ATOM 0 HD2 ARG A 13 3.441 -30.378 -2.604 1.00 12.25 H new ATOM 0 HD3 ARG A 13 2.094 -29.774 -1.660 1.00 12.25 H new ATOM 0 HE ARG A 13 2.021 -30.806 -4.420 1.00 23.31 H new ATOM 0 HH11 ARG A 13 0.214 -28.881 -2.035 1.00 50.01 H new ATOM 0 HH12 ARG A 13 -1.349 -29.289 -2.751 1.00 50.01 H new ATOM 0 HH21 ARG A 13 0.013 -31.372 -5.254 1.00 23.45 H new ATOM 0 HH22 ARG A 13 -1.461 -30.690 -4.561 1.00 23.45 H new HETATM 268 N NH2 A 14 1.225 -26.635 0.843 1.00 0.00 N TER 271 NH2 A 14 HETATM 272 C2 BGC A 101 10.236 -18.214 -4.432 1.00 71.31 C HETATM 273 C3 BGC A 101 11.722 -18.076 -4.756 1.00 71.24 C HETATM 274 C4 BGC A 101 12.218 -16.720 -4.248 1.00 4.11 C HETATM 275 C5 BGC A 101 11.943 -16.549 -2.730 1.00 34.14 C HETATM 276 C6 BGC A 101 12.304 -15.126 -2.257 1.00 25.50 C HETATM 277 C1 BGC A 101 10.047 -18.027 -2.907 1.00 41.34 C HETATM 278 O2 BGC A 101 9.769 -19.486 -4.855 1.00 31.21 O HETATM 279 O3 BGC A 101 11.931 -18.166 -6.161 1.00 12.43 O HETATM 280 O4 BGC A 101 13.604 -16.577 -4.566 1.00 61.30 O HETATM 281 O5 BGC A 101 10.535 -16.768 -2.478 1.00 43.14 O HETATM 282 O6 BGC A 101 12.225 -14.988 -0.845 1.00 3.44 O HETATM 0 H6C2 BGC A 101 13.314 -14.882 -2.587 1.00 25.50 H new HETATM 0 H6C1 BGC A 101 11.632 -14.408 -2.728 1.00 25.50 H new HETATM 0 HD BGC A 101 13.812 -15.629 -4.702 1.00 61.30 H new HETATM 0 HC BGC A 101 12.762 -17.704 -6.398 1.00 12.43 H new HETATM 0 HB BGC A 101 8.816 -19.571 -4.644 1.00 31.21 H new HETATM 0 H6 BGC A 101 12.436 -15.845 -0.420 1.00 3.44 H new HETATM 0 H5 BGC A 101 12.555 -17.270 -2.188 1.00 34.14 H new HETATM 0 H4 BGC A 101 11.666 -15.924 -4.747 1.00 4.11 H new HETATM 0 H3 BGC A 101 12.274 -18.880 -4.269 1.00 71.24 H new HETATM 0 H2 BGC A 101 9.657 -17.455 -4.958 1.00 71.31 H new