USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=7 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+ -110:sc= 0.152 (180deg=-0.092) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= 1.64 (180deg=1.55) USER MOD Single : A 7 LYS NZ :NH3+ 158:sc= 1.16 (180deg=0.782) USER MOD Single : A 101 BGC O2 : rot -27:sc= 0.0176 USER MOD Single : A 101 BGC O3 : rot 160:sc= 0.0222 USER MOD Single : A 101 BGC O4 : rot 180:sc= 0.00953 USER MOD Single : A 101 BGC O6 : rot -28:sc= 0.193 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 8.387 5.470 0.464 1.00 33.32 N1+ ATOM 2 CA ILE A 1 8.273 4.016 0.671 1.00 54.53 C ATOM 3 C ILE A 1 7.859 3.401 -0.668 1.00 61.11 C ATOM 4 O ILE A 1 7.278 4.125 -1.474 1.00 5.25 O ATOM 5 CB ILE A 1 7.259 3.700 1.808 1.00 40.12 C ATOM 6 CG1 ILE A 1 5.841 4.293 1.576 1.00 32.11 C ATOM 7 CG2 ILE A 1 7.824 4.128 3.179 1.00 24.31 C ATOM 8 CD1 ILE A 1 4.777 3.755 2.540 1.00 34.13 C ATOM 0 H1 ILE A 1 9.388 5.750 0.509 1.00 33.32 H new ATOM 0 H2 ILE A 1 8.000 5.719 -0.468 1.00 33.32 H new ATOM 0 H3 ILE A 1 7.854 5.969 1.205 1.00 33.32 H new ATOM 0 HA ILE A 1 9.222 3.587 0.991 1.00 54.53 H new ATOM 0 HB ILE A 1 7.127 2.618 1.798 1.00 40.12 H new ATOM 0 HG12 ILE A 1 5.891 5.377 1.674 1.00 32.11 H new ATOM 0 HG13 ILE A 1 5.532 4.079 0.553 1.00 32.11 H new ATOM 0 HG21 ILE A 1 7.099 3.898 3.959 1.00 24.31 H new ATOM 0 HG22 ILE A 1 8.751 3.589 3.375 1.00 24.31 H new ATOM 0 HG23 ILE A 1 8.022 5.200 3.172 1.00 24.31 H new ATOM 0 HD11 ILE A 1 3.815 4.216 2.315 1.00 34.13 H new ATOM 0 HD12 ILE A 1 4.697 2.674 2.427 1.00 34.13 H new ATOM 0 HD13 ILE A 1 5.062 3.992 3.565 1.00 34.13 H new ATOM 20 N LEU A 2 8.144 2.118 -0.908 1.00 33.43 N ATOM 21 CA LEU A 2 7.722 1.384 -2.102 1.00 2.13 C ATOM 22 C LEU A 2 7.593 -0.096 -1.692 1.00 60.11 C ATOM 23 O LEU A 2 8.596 -0.809 -1.736 1.00 73.45 O ATOM 24 CB LEU A 2 8.704 1.678 -3.271 1.00 31.44 C ATOM 25 CG LEU A 2 8.186 1.406 -4.704 1.00 63.14 C ATOM 26 CD1 LEU A 2 7.930 -0.077 -4.996 1.00 3.41 C ATOM 27 CD2 LEU A 2 6.973 2.271 -5.085 1.00 0.33 C ATOM 0 H LEU A 2 8.688 1.548 -0.261 1.00 33.43 H new ATOM 0 HA LEU A 2 6.751 1.697 -2.485 1.00 2.13 H new ATOM 0 HB2 LEU A 2 9.000 2.725 -3.210 1.00 31.44 H new ATOM 0 HB3 LEU A 2 9.604 1.083 -3.116 1.00 31.44 H new ATOM 0 HG LEU A 2 9.009 1.710 -5.350 1.00 63.14 H new ATOM 0 HD11 LEU A 2 7.569 -0.190 -6.018 1.00 3.41 H new ATOM 0 HD12 LEU A 2 8.857 -0.637 -4.875 1.00 3.41 H new ATOM 0 HD13 LEU A 2 7.181 -0.460 -4.303 1.00 3.41 H new ATOM 0 HD21 LEU A 2 6.660 2.031 -6.101 1.00 0.33 H new ATOM 0 HD22 LEU A 2 6.153 2.071 -4.396 1.00 0.33 H new ATOM 0 HD23 LEU A 2 7.246 3.325 -5.029 1.00 0.33 H new ATOM 39 N PRO A 3 6.421 -0.562 -1.205 1.00 60.51 N ATOM 40 CA PRO A 3 6.253 -1.931 -0.694 1.00 64.32 C ATOM 41 C PRO A 3 6.032 -2.939 -1.842 1.00 50.42 C ATOM 42 O PRO A 3 4.941 -3.482 -1.998 1.00 30.13 O ATOM 43 CB PRO A 3 5.032 -1.819 0.241 1.00 71.00 C ATOM 44 CG PRO A 3 4.176 -0.728 -0.388 1.00 44.34 C ATOM 45 CD PRO A 3 5.200 0.228 -1.005 1.00 55.53 C ATOM 0 HA PRO A 3 7.134 -2.307 -0.174 1.00 64.32 H new ATOM 0 HB2 PRO A 3 4.491 -2.763 0.303 1.00 71.00 H new ATOM 0 HB3 PRO A 3 5.331 -1.555 1.256 1.00 71.00 H new ATOM 0 HG2 PRO A 3 3.502 -1.133 -1.142 1.00 44.34 H new ATOM 0 HG3 PRO A 3 3.557 -0.226 0.356 1.00 44.34 H new ATOM 0 HD2 PRO A 3 4.837 0.632 -1.950 1.00 55.53 H new ATOM 0 HD3 PRO A 3 5.388 1.077 -0.347 1.00 55.53 H new ATOM 53 N TRP A 4 7.066 -3.204 -2.649 1.00 61.53 N ATOM 54 CA TRP A 4 7.016 -4.137 -3.770 1.00 71.12 C ATOM 55 C TRP A 4 8.226 -5.068 -3.720 1.00 64.35 C ATOM 56 O TRP A 4 9.365 -4.618 -3.640 1.00 13.23 O ATOM 57 CB TRP A 4 6.891 -3.382 -5.104 1.00 13.51 C ATOM 58 CG TRP A 4 6.721 -4.247 -6.314 1.00 61.30 C ATOM 59 CD1 TRP A 4 5.570 -4.843 -6.698 1.00 14.13 C ATOM 60 CD2 TRP A 4 7.719 -4.626 -7.310 1.00 23.02 C ATOM 61 NE1 TRP A 4 5.789 -5.569 -7.849 1.00 1.42 N ATOM 62 CE2 TRP A 4 7.096 -5.473 -8.276 1.00 73.44 C ATOM 63 CE3 TRP A 4 9.093 -4.338 -7.497 1.00 74.22 C ATOM 64 CZ2 TRP A 4 7.798 -6.006 -9.373 1.00 0.30 C ATOM 65 CZ3 TRP A 4 9.809 -4.870 -8.590 1.00 24.13 C ATOM 66 CH2 TRP A 4 9.164 -5.701 -9.528 1.00 33.03 C ATOM 0 H TRP A 4 7.979 -2.764 -2.534 1.00 61.53 H new ATOM 0 HA TRP A 4 6.125 -4.760 -3.690 1.00 71.12 H new ATOM 0 HB2 TRP A 4 6.041 -2.703 -5.040 1.00 13.51 H new ATOM 0 HB3 TRP A 4 7.781 -2.767 -5.239 1.00 13.51 H new ATOM 0 HD1 TRP A 4 4.624 -4.763 -6.182 1.00 14.13 H new ATOM 0 HE1 TRP A 4 5.070 -6.112 -8.327 1.00 1.42 H new ATOM 0 HE3 TRP A 4 9.602 -3.700 -6.790 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 7.295 -6.641 -10.087 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 10.857 -4.639 -8.709 1.00 24.13 H new ATOM 0 HH2 TRP A 4 9.716 -6.103 -10.364 1.00 33.03 H new ATOM 77 N LYS A 5 7.967 -6.379 -3.736 1.00 51.43 N ATOM 78 CA LYS A 5 8.887 -7.489 -3.991 1.00 30.10 C ATOM 79 C LYS A 5 9.960 -7.763 -2.918 1.00 34.24 C ATOM 80 O LYS A 5 10.647 -8.780 -3.001 1.00 4.12 O ATOM 81 CB LYS A 5 9.467 -7.475 -5.432 1.00 53.45 C ATOM 82 CG LYS A 5 9.082 -8.713 -6.268 1.00 74.44 C ATOM 83 CD LYS A 5 9.603 -10.034 -5.670 1.00 32.22 C ATOM 84 CE LYS A 5 9.130 -11.290 -6.405 1.00 71.12 C ATOM 85 NZ LYS A 5 9.409 -12.485 -5.588 1.00 60.44 N1+ ATOM 0 H LYS A 5 7.023 -6.720 -3.554 1.00 51.43 H new ATOM 0 HA LYS A 5 8.236 -8.359 -3.906 1.00 30.10 H new ATOM 0 HB2 LYS A 5 9.119 -6.579 -5.945 1.00 53.45 H new ATOM 0 HB3 LYS A 5 10.554 -7.409 -5.376 1.00 53.45 H new ATOM 0 HG2 LYS A 5 7.996 -8.763 -6.353 1.00 74.44 H new ATOM 0 HG3 LYS A 5 9.476 -8.598 -7.278 1.00 74.44 H new ATOM 0 HD2 LYS A 5 10.693 -10.015 -5.672 1.00 32.22 H new ATOM 0 HD3 LYS A 5 9.288 -10.097 -4.629 1.00 32.22 H new ATOM 0 HE2 LYS A 5 8.062 -11.221 -6.611 1.00 71.12 H new ATOM 0 HE3 LYS A 5 9.635 -11.371 -7.367 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 8.924 -13.308 -6.000 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 10.434 -12.661 -5.569 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 9.066 -12.331 -4.618 1.00 60.44 H new ATOM 99 N TRP A 6 10.057 -6.926 -1.880 1.00 10.01 N ATOM 100 CA TRP A 6 11.017 -6.996 -0.766 1.00 33.32 C ATOM 101 C TRP A 6 10.787 -8.202 0.182 1.00 41.55 C ATOM 102 O TRP A 6 11.324 -8.248 1.285 1.00 40.21 O ATOM 103 CB TRP A 6 10.934 -5.662 0.014 1.00 33.41 C ATOM 104 CG TRP A 6 12.220 -5.162 0.603 1.00 50.45 C ATOM 105 CD1 TRP A 6 13.155 -4.461 -0.077 1.00 1.12 C ATOM 106 CD2 TRP A 6 12.726 -5.277 1.971 1.00 13.01 C ATOM 107 NE1 TRP A 6 14.204 -4.150 0.762 1.00 44.55 N ATOM 108 CE2 TRP A 6 13.994 -4.623 2.039 1.00 71.24 C ATOM 109 CE3 TRP A 6 12.248 -5.866 3.167 1.00 75.32 C ATOM 110 CZ2 TRP A 6 14.747 -4.559 3.226 1.00 60.34 C ATOM 111 CZ3 TRP A 6 12.993 -5.811 4.362 1.00 34.45 C ATOM 112 CH2 TRP A 6 14.240 -5.158 4.394 1.00 61.53 C ATOM 0 H TRP A 6 9.428 -6.129 -1.787 1.00 10.01 H new ATOM 0 HA TRP A 6 12.012 -7.150 -1.184 1.00 33.32 H new ATOM 0 HB2 TRP A 6 10.543 -4.896 -0.656 1.00 33.41 H new ATOM 0 HB3 TRP A 6 10.210 -5.780 0.820 1.00 33.41 H new ATOM 0 HD1 TRP A 6 13.090 -4.186 -1.119 1.00 1.12 H new ATOM 0 HE1 TRP A 6 15.034 -3.633 0.473 1.00 44.55 H new ATOM 0 HE3 TRP A 6 11.292 -6.368 3.163 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 15.703 -4.056 3.240 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 12.605 -6.272 5.258 1.00 34.45 H new ATOM 0 HH2 TRP A 6 14.806 -5.117 5.313 1.00 61.53 H new ATOM 123 N LYS A 7 9.988 -9.192 -0.231 1.00 5.03 N ATOM 124 CA LYS A 7 9.697 -10.421 0.482 1.00 10.53 C ATOM 125 C LYS A 7 9.461 -11.569 -0.507 1.00 73.35 C ATOM 126 O LYS A 7 8.903 -11.380 -1.590 1.00 14.52 O ATOM 127 CB LYS A 7 8.540 -10.227 1.499 1.00 64.53 C ATOM 128 CG LYS A 7 8.993 -10.135 2.972 1.00 45.51 C ATOM 129 CD LYS A 7 9.483 -11.466 3.573 1.00 22.03 C ATOM 130 CE LYS A 7 8.341 -12.405 4.001 1.00 43.21 C ATOM 131 NZ LYS A 7 8.836 -13.763 4.293 1.00 62.12 N1+ ATOM 0 H LYS A 7 9.503 -9.145 -1.127 1.00 5.03 H new ATOM 0 HA LYS A 7 10.565 -10.699 1.080 1.00 10.53 H new ATOM 0 HB2 LYS A 7 7.995 -9.319 1.242 1.00 64.53 H new ATOM 0 HB3 LYS A 7 7.841 -11.057 1.398 1.00 64.53 H new ATOM 0 HG2 LYS A 7 9.794 -9.400 3.047 1.00 45.51 H new ATOM 0 HG3 LYS A 7 8.162 -9.764 3.572 1.00 45.51 H new ATOM 0 HD2 LYS A 7 10.108 -11.978 2.841 1.00 22.03 H new ATOM 0 HD3 LYS A 7 10.112 -11.255 4.438 1.00 22.03 H new ATOM 0 HE2 LYS A 7 7.847 -11.999 4.884 1.00 43.21 H new ATOM 0 HE3 LYS A 7 7.592 -12.452 3.210 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 8.160 -14.253 4.913 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 8.938 -14.294 3.404 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 9.759 -13.701 4.768 1.00 62.12 H new ATOM 145 N TRP A 8 9.849 -12.775 -0.089 1.00 25.42 N ATOM 146 CA TRP A 8 9.439 -14.054 -0.659 1.00 1.54 C ATOM 147 C TRP A 8 8.653 -14.809 0.426 1.00 22.23 C ATOM 148 O TRP A 8 8.871 -14.607 1.631 1.00 32.13 O ATOM 149 CB TRP A 8 10.677 -14.868 -1.096 1.00 54.32 C ATOM 150 CG TRP A 8 10.976 -14.897 -2.568 1.00 71.22 C ATOM 151 CD1 TRP A 8 10.822 -15.976 -3.370 1.00 54.22 C ATOM 152 CD2 TRP A 8 11.539 -13.851 -3.422 1.00 43.22 C ATOM 153 NE1 TRP A 8 11.274 -15.685 -4.641 1.00 53.12 N ATOM 154 CE2 TRP A 8 11.778 -14.407 -4.719 1.00 61.44 C ATOM 155 CE3 TRP A 8 11.908 -12.498 -3.230 1.00 22.23 C ATOM 156 CZ2 TRP A 8 12.390 -13.673 -5.752 1.00 23.22 C ATOM 157 CZ3 TRP A 8 12.499 -11.745 -4.266 1.00 24.30 C ATOM 158 CH2 TRP A 8 12.750 -12.333 -5.521 1.00 71.34 C ATOM 0 H TRP A 8 10.490 -12.889 0.696 1.00 25.42 H new ATOM 0 HA TRP A 8 8.819 -13.901 -1.542 1.00 1.54 H new ATOM 0 HB2 TRP A 8 11.549 -14.467 -0.579 1.00 54.32 H new ATOM 0 HB3 TRP A 8 10.548 -15.895 -0.754 1.00 54.32 H new ATOM 0 HD1 TRP A 8 10.407 -16.924 -3.061 1.00 54.22 H new ATOM 0 HE1 TRP A 8 11.239 -16.336 -5.425 1.00 53.12 H new ATOM 0 HE3 TRP A 8 11.734 -12.033 -2.271 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 12.581 -14.133 -6.710 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 12.761 -10.711 -4.096 1.00 24.30 H new ATOM 0 HH2 TRP A 8 13.218 -11.756 -6.305 1.00 71.34 H new ATOM 169 N THR A 9 7.756 -15.689 -0.015 1.00 25.21 N ATOM 170 CA THR A 9 6.862 -16.522 0.779 1.00 12.20 C ATOM 171 C THR A 9 7.008 -17.987 0.306 1.00 41.15 C ATOM 172 O THR A 9 6.182 -18.458 -0.475 1.00 51.33 O ATOM 173 CB THR A 9 5.431 -15.942 0.636 1.00 24.02 C ATOM 174 OG1 THR A 9 5.232 -15.672 -0.766 1.00 31.33 O ATOM 175 CG2 THR A 9 5.243 -14.639 1.440 1.00 64.25 C ATOM 0 H THR A 9 7.628 -15.848 -1.014 1.00 25.21 H new ATOM 0 HA THR A 9 7.104 -16.520 1.842 1.00 12.20 H new ATOM 0 HB THR A 9 4.709 -16.659 1.027 1.00 24.02 H new ATOM 0 HG21 THR A 9 4.225 -14.273 1.307 1.00 64.25 H new ATOM 0 HG22 THR A 9 5.423 -14.835 2.497 1.00 64.25 H new ATOM 0 HG23 THR A 9 5.948 -13.887 1.085 1.00 64.25 H new ATOM 182 N PRO A 10 8.075 -18.711 0.718 1.00 64.31 N ATOM 183 CA PRO A 10 8.270 -20.112 0.327 1.00 2.10 C ATOM 184 C PRO A 10 7.312 -21.017 1.119 1.00 50.42 C ATOM 185 O PRO A 10 7.168 -20.856 2.332 1.00 64.11 O ATOM 186 CB PRO A 10 9.740 -20.405 0.662 1.00 12.40 C ATOM 187 CG PRO A 10 10.076 -19.456 1.806 1.00 75.21 C ATOM 188 CD PRO A 10 9.172 -18.243 1.573 1.00 61.22 C ATOM 0 HA PRO A 10 8.058 -20.297 -0.726 1.00 2.10 H new ATOM 0 HB2 PRO A 10 9.879 -21.445 0.957 1.00 12.40 H new ATOM 0 HB3 PRO A 10 10.384 -20.230 -0.199 1.00 12.40 H new ATOM 0 HG2 PRO A 10 9.881 -19.917 2.774 1.00 75.21 H new ATOM 0 HG3 PRO A 10 11.129 -19.175 1.793 1.00 75.21 H new ATOM 0 HD2 PRO A 10 8.791 -17.854 2.517 1.00 61.22 H new ATOM 0 HD3 PRO A 10 9.722 -17.434 1.093 1.00 61.22 H new ATOM 196 N TRP A 11 6.652 -21.961 0.441 1.00 54.54 N ATOM 197 CA TRP A 11 5.722 -22.908 1.036 1.00 50.30 C ATOM 198 C TRP A 11 5.641 -24.158 0.158 1.00 70.12 C ATOM 199 O TRP A 11 5.888 -24.100 -1.048 1.00 11.11 O ATOM 200 CB TRP A 11 4.348 -22.251 1.285 1.00 55.51 C ATOM 201 CG TRP A 11 3.416 -22.978 2.208 1.00 51.24 C ATOM 202 CD1 TRP A 11 3.726 -23.403 3.456 1.00 14.21 C ATOM 203 CD2 TRP A 11 2.010 -23.325 2.008 1.00 54.12 C ATOM 204 NE1 TRP A 11 2.615 -23.980 4.037 1.00 31.04 N ATOM 205 CE2 TRP A 11 1.514 -23.913 3.210 1.00 60.15 C ATOM 206 CE3 TRP A 11 1.088 -23.161 0.946 1.00 72.31 C ATOM 207 CZ2 TRP A 11 0.165 -24.269 3.372 1.00 20.02 C ATOM 208 CZ3 TRP A 11 -0.268 -23.519 1.093 1.00 54.03 C ATOM 209 CH2 TRP A 11 -0.734 -24.057 2.311 1.00 12.23 C ATOM 0 H TRP A 11 6.758 -22.086 -0.566 1.00 54.54 H new ATOM 0 HA TRP A 11 6.085 -23.218 2.016 1.00 50.30 H new ATOM 0 HB2 TRP A 11 4.515 -21.252 1.687 1.00 55.51 H new ATOM 0 HB3 TRP A 11 3.849 -22.128 0.324 1.00 55.51 H new ATOM 0 HD1 TRP A 11 4.694 -23.305 3.925 1.00 14.21 H new ATOM 0 HE1 TRP A 11 2.609 -24.404 4.965 1.00 31.04 H new ATOM 0 HE3 TRP A 11 1.430 -22.754 0.006 1.00 72.31 H new ATOM 0 HZ2 TRP A 11 -0.178 -24.701 4.301 1.00 20.02 H new ATOM 0 HZ3 TRP A 11 -0.953 -23.381 0.269 1.00 54.03 H new ATOM 0 HH2 TRP A 11 -1.778 -24.306 2.429 1.00 12.23 H new ATOM 220 N ARG A 12 5.269 -25.290 0.763 1.00 31.42 N ATOM 221 CA ARG A 12 5.030 -26.558 0.085 1.00 63.44 C ATOM 222 C ARG A 12 3.714 -26.482 -0.711 1.00 23.55 C ATOM 223 O ARG A 12 2.642 -26.323 -0.123 1.00 40.05 O ATOM 224 CB ARG A 12 5.014 -27.711 1.126 1.00 10.42 C ATOM 225 CG ARG A 12 4.199 -27.513 2.434 1.00 22.13 C ATOM 226 CD ARG A 12 2.948 -28.397 2.561 1.00 35.24 C ATOM 227 NE ARG A 12 1.777 -27.740 1.964 1.00 32.40 N ATOM 228 CZ ARG A 12 0.486 -27.899 2.274 1.00 31.31 C ATOM 229 NH1 ARG A 12 0.103 -28.747 3.234 1.00 53.43 N ATOM 230 NH2 ARG A 12 -0.420 -27.189 1.604 1.00 53.25 N1+ ATOM 0 H ARG A 12 5.122 -25.346 1.771 1.00 31.42 H new ATOM 0 HA ARG A 12 5.833 -26.761 -0.623 1.00 63.44 H new ATOM 0 HB2 ARG A 12 4.632 -28.602 0.628 1.00 10.42 H new ATOM 0 HB3 ARG A 12 6.046 -27.920 1.406 1.00 10.42 H new ATOM 0 HG2 ARG A 12 4.852 -27.710 3.284 1.00 22.13 H new ATOM 0 HG3 ARG A 12 3.895 -26.468 2.500 1.00 22.13 H new ATOM 0 HD2 ARG A 12 3.123 -29.354 2.069 1.00 35.24 H new ATOM 0 HD3 ARG A 12 2.754 -28.610 3.612 1.00 35.24 H new ATOM 0 HE ARG A 12 1.975 -27.076 1.215 1.00 32.40 H new ATOM 0 HH11 ARG A 12 0.801 -29.287 3.745 1.00 53.43 H new ATOM 0 HH12 ARG A 12 -0.887 -28.854 3.455 1.00 53.43 H new ATOM 0 HH21 ARG A 12 -0.123 -26.542 0.873 1.00 53.25 H new ATOM 0 HH22 ARG A 12 -1.411 -27.292 1.821 1.00 53.25 H new ATOM 244 N ARG A 13 3.803 -26.597 -2.045 1.00 1.32 N ATOM 245 CA ARG A 13 2.695 -26.428 -2.993 1.00 1.31 C ATOM 246 C ARG A 13 1.640 -27.545 -2.864 1.00 64.25 C ATOM 247 O ARG A 13 0.469 -27.325 -3.144 1.00 20.10 O ATOM 248 CB ARG A 13 3.280 -26.404 -4.432 1.00 72.30 C ATOM 249 CG ARG A 13 2.271 -26.084 -5.560 1.00 73.43 C ATOM 250 CD ARG A 13 2.922 -26.063 -6.957 1.00 12.25 C ATOM 251 NE ARG A 13 1.984 -25.593 -7.998 1.00 23.31 N ATOM 252 CZ ARG A 13 2.279 -25.303 -9.277 1.00 35.45 C ATOM 253 NH1 ARG A 13 3.520 -25.465 -9.745 1.00 50.01 N ATOM 254 NH2 ARG A 13 1.327 -24.844 -10.091 1.00 23.45 N1+ ATOM 0 H ARG A 13 4.684 -26.819 -2.509 1.00 1.32 H new ATOM 0 HA ARG A 13 2.186 -25.490 -2.769 1.00 1.31 H new ATOM 0 HB2 ARG A 13 4.082 -25.666 -4.466 1.00 72.30 H new ATOM 0 HB3 ARG A 13 3.731 -27.375 -4.637 1.00 72.30 H new ATOM 0 HG2 ARG A 13 1.472 -26.826 -5.548 1.00 73.43 H new ATOM 0 HG3 ARG A 13 1.810 -25.116 -5.365 1.00 73.43 H new ATOM 0 HD2 ARG A 13 3.798 -25.415 -6.939 1.00 12.25 H new ATOM 0 HD3 ARG A 13 3.271 -27.064 -7.209 1.00 12.25 H new ATOM 0 HE ARG A 13 1.011 -25.476 -7.716 1.00 23.31 H new ATOM 0 HH11 ARG A 13 4.256 -25.812 -9.130 1.00 50.01 H new ATOM 0 HH12 ARG A 13 3.732 -25.242 -10.717 1.00 50.01 H new ATOM 0 HH21 ARG A 13 0.377 -24.714 -9.743 1.00 23.45 H new ATOM 0 HH22 ARG A 13 1.549 -24.623 -11.062 1.00 23.45 H new HETATM 268 N NH2 A 14 2.029 -28.743 -2.443 1.00 0.00 N TER 271 NH2 A 14 HETATM 272 C2 BGC A 101 3.885 -15.275 -2.712 1.00 71.31 C HETATM 273 C3 BGC A 101 2.505 -14.790 -3.151 1.00 71.24 C HETATM 274 C4 BGC A 101 1.408 -15.664 -2.538 1.00 4.11 C HETATM 275 C5 BGC A 101 1.581 -15.714 -0.995 1.00 34.14 C HETATM 276 C6 BGC A 101 0.642 -16.706 -0.292 1.00 25.50 C HETATM 277 C1 BGC A 101 3.938 -15.292 -1.177 1.00 41.34 C HETATM 278 O2 BGC A 101 4.870 -14.410 -3.266 1.00 31.21 O HETATM 279 O3 BGC A 101 2.410 -14.804 -4.571 1.00 12.43 O HETATM 280 O4 BGC A 101 0.148 -15.124 -2.927 1.00 61.30 O HETATM 281 O5 BGC A 101 2.924 -16.152 -0.702 1.00 43.14 O HETATM 282 O6 BGC A 101 1.084 -16.937 1.040 1.00 3.44 O HETATM 0 H6C2 BGC A 101 -0.375 -16.313 -0.283 1.00 25.50 H new HETATM 0 H6C1 BGC A 101 0.615 -17.646 -0.843 1.00 25.50 H new HETATM 0 HD BGC A 101 -0.573 -15.669 -2.547 1.00 61.30 H new HETATM 0 HC BGC A 101 1.466 -14.810 -4.836 1.00 12.43 H new HETATM 0 HB BGC A 101 4.524 -14.005 -4.089 1.00 31.21 H new HETATM 0 H6 BGC A 101 2.054 -16.807 1.090 1.00 3.44 H new HETATM 0 H5 BGC A 101 1.353 -14.712 -0.632 1.00 34.14 H new HETATM 0 H4 BGC A 101 1.471 -16.692 -2.896 1.00 4.11 H new HETATM 0 H3 BGC A 101 2.368 -13.768 -2.798 1.00 71.24 H new HETATM 0 H2 BGC A 101 4.081 -16.286 -3.069 1.00 71.31 H new