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+ -146:sc= -0.004 (180deg=-0.247) USER MOD Single : A 5 LYS NZ :NH3+ 152:sc= -0.0332 (180deg=-1.05) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 BGC O2 : rot 141:sc= 0.00555 USER MOD Single : A 101 BGC O3 : rot 157:sc= 0.0255 USER MOD Single : A 101 BGC O4 : rot -153:sc= 0.688 USER MOD Single : A 101 BGC O6 : rot -150:sc= 1.41 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.505 4.954 -4.704 1.00 33.32 N1+ ATOM 2 CA ILE A 1 3.998 3.578 -4.885 1.00 54.53 C ATOM 3 C ILE A 1 4.994 3.331 -3.745 1.00 61.11 C ATOM 4 O ILE A 1 5.580 4.306 -3.282 1.00 5.25 O ATOM 5 CB ILE A 1 4.654 3.410 -6.289 1.00 40.12 C ATOM 6 CG1 ILE A 1 3.786 3.950 -7.454 1.00 32.11 C ATOM 7 CG2 ILE A 1 5.106 1.964 -6.585 1.00 24.31 C ATOM 8 CD1 ILE A 1 2.407 3.286 -7.603 1.00 34.13 C ATOM 0 H1 ILE A 1 2.510 5.009 -5.003 1.00 33.32 H new ATOM 0 H2 ILE A 1 3.580 5.221 -3.702 1.00 33.32 H new ATOM 0 H3 ILE A 1 4.076 5.606 -5.279 1.00 33.32 H new ATOM 0 HA ILE A 1 3.190 2.847 -4.847 1.00 54.53 H new ATOM 0 HB ILE A 1 5.546 4.033 -6.234 1.00 40.12 H new ATOM 0 HG12 ILE A 1 3.643 5.021 -7.313 1.00 32.11 H new ATOM 0 HG13 ILE A 1 4.336 3.822 -8.386 1.00 32.11 H new ATOM 0 HG21 ILE A 1 5.554 1.919 -7.578 1.00 24.31 H new ATOM 0 HG22 ILE A 1 5.840 1.653 -5.842 1.00 24.31 H new ATOM 0 HG23 ILE A 1 4.244 1.298 -6.545 1.00 24.31 H new ATOM 0 HD11 ILE A 1 1.877 3.732 -8.445 1.00 34.13 H new ATOM 0 HD12 ILE A 1 2.535 2.218 -7.780 1.00 34.13 H new ATOM 0 HD13 ILE A 1 1.830 3.436 -6.690 1.00 34.13 H new ATOM 20 N LEU A 2 5.182 2.086 -3.294 1.00 33.43 N ATOM 21 CA LEU A 2 6.146 1.713 -2.259 1.00 2.13 C ATOM 22 C LEU A 2 6.754 0.365 -2.686 1.00 60.11 C ATOM 23 O LEU A 2 6.016 -0.623 -2.685 1.00 73.45 O ATOM 24 CB LEU A 2 5.435 1.695 -0.880 1.00 31.44 C ATOM 25 CG LEU A 2 6.321 1.559 0.384 1.00 63.14 C ATOM 26 CD1 LEU A 2 6.959 0.172 0.570 1.00 3.41 C ATOM 27 CD2 LEU A 2 7.363 2.681 0.516 1.00 0.33 C ATOM 0 H LEU A 2 4.652 1.290 -3.650 1.00 33.43 H new ATOM 0 HA LEU A 2 6.962 2.427 -2.150 1.00 2.13 H new ATOM 0 HB2 LEU A 2 4.858 2.615 -0.788 1.00 31.44 H new ATOM 0 HB3 LEU A 2 4.722 0.870 -0.881 1.00 31.44 H new ATOM 0 HG LEU A 2 5.616 1.673 1.208 1.00 63.14 H new ATOM 0 HD11 LEU A 2 7.561 0.167 1.478 1.00 3.41 H new ATOM 0 HD12 LEU A 2 6.175 -0.581 0.650 1.00 3.41 H new ATOM 0 HD13 LEU A 2 7.593 -0.055 -0.287 1.00 3.41 H new ATOM 0 HD21 LEU A 2 7.950 2.527 1.421 1.00 0.33 H new ATOM 0 HD22 LEU A 2 8.023 2.669 -0.351 1.00 0.33 H new ATOM 0 HD23 LEU A 2 6.856 3.644 0.572 1.00 0.33 H new ATOM 39 N PRO A 3 8.041 0.285 -3.089 1.00 60.51 N ATOM 40 CA PRO A 3 8.686 -0.988 -3.430 1.00 64.32 C ATOM 41 C PRO A 3 9.118 -1.717 -2.142 1.00 50.42 C ATOM 42 O PRO A 3 10.211 -1.490 -1.620 1.00 30.13 O ATOM 43 CB PRO A 3 9.889 -0.579 -4.297 1.00 71.00 C ATOM 44 CG PRO A 3 10.266 0.814 -3.807 1.00 44.34 C ATOM 45 CD PRO A 3 8.942 1.418 -3.335 1.00 55.53 C ATOM 0 HA PRO A 3 8.032 -1.681 -3.959 1.00 64.32 H new ATOM 0 HB2 PRO A 3 10.717 -1.278 -4.179 1.00 71.00 H new ATOM 0 HB3 PRO A 3 9.629 -0.569 -5.355 1.00 71.00 H new ATOM 0 HG2 PRO A 3 10.994 0.768 -2.997 1.00 44.34 H new ATOM 0 HG3 PRO A 3 10.713 1.409 -4.603 1.00 44.34 H new ATOM 0 HD2 PRO A 3 9.084 2.007 -2.429 1.00 55.53 H new ATOM 0 HD3 PRO A 3 8.529 2.088 -4.089 1.00 55.53 H new ATOM 53 N TRP A 4 8.248 -2.588 -1.615 1.00 61.53 N ATOM 54 CA TRP A 4 8.534 -3.418 -0.446 1.00 71.12 C ATOM 55 C TRP A 4 9.399 -4.596 -0.933 1.00 64.35 C ATOM 56 O TRP A 4 8.942 -5.443 -1.703 1.00 13.23 O ATOM 57 CB TRP A 4 7.209 -3.913 0.182 1.00 13.51 C ATOM 58 CG TRP A 4 7.199 -3.910 1.684 1.00 61.30 C ATOM 59 CD1 TRP A 4 6.450 -3.089 2.457 1.00 14.13 C ATOM 60 CD2 TRP A 4 7.979 -4.726 2.613 1.00 23.02 C ATOM 61 NE1 TRP A 4 6.719 -3.334 3.788 1.00 1.42 N ATOM 62 CE2 TRP A 4 7.659 -4.329 3.947 1.00 73.44 C ATOM 63 CE3 TRP A 4 8.930 -5.763 2.471 1.00 74.22 C ATOM 64 CZ2 TRP A 4 8.257 -4.918 5.075 1.00 0.30 C ATOM 65 CZ3 TRP A 4 9.542 -6.360 3.592 1.00 24.13 C ATOM 66 CH2 TRP A 4 9.208 -5.939 4.894 1.00 33.03 C ATOM 0 H TRP A 4 7.314 -2.735 -1.997 1.00 61.53 H new ATOM 0 HA TRP A 4 9.065 -2.858 0.323 1.00 71.12 H new ATOM 0 HB2 TRP A 4 6.393 -3.285 -0.177 1.00 13.51 H new ATOM 0 HB3 TRP A 4 7.010 -4.925 -0.169 1.00 13.51 H new ATOM 0 HD1 TRP A 4 5.749 -2.355 2.088 1.00 14.13 H new ATOM 0 HE1 TRP A 4 6.275 -2.838 4.561 1.00 1.42 H new ATOM 0 HE3 TRP A 4 9.193 -6.105 1.481 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 7.989 -4.591 6.069 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 10.271 -7.144 3.452 1.00 24.13 H new ATOM 0 HH2 TRP A 4 9.680 -6.398 5.750 1.00 33.03 H new ATOM 77 N LYS A 5 10.677 -4.587 -0.545 1.00 51.43 N ATOM 78 CA LYS A 5 11.706 -5.507 -1.015 1.00 30.10 C ATOM 79 C LYS A 5 11.786 -6.693 -0.045 1.00 34.24 C ATOM 80 O LYS A 5 12.075 -6.479 1.131 1.00 4.12 O ATOM 81 CB LYS A 5 13.069 -4.774 -0.969 1.00 53.45 C ATOM 82 CG LYS A 5 13.168 -3.592 -1.954 1.00 74.44 C ATOM 83 CD LYS A 5 14.525 -2.862 -1.954 1.00 32.22 C ATOM 84 CE LYS A 5 14.701 -1.813 -0.839 1.00 71.12 C ATOM 85 NZ LYS A 5 14.963 -2.422 0.480 1.00 60.44 N1+ ATOM 0 H LYS A 5 11.033 -3.911 0.131 1.00 51.43 H new ATOM 0 HA LYS A 5 11.473 -5.847 -2.024 1.00 30.10 H new ATOM 0 HB2 LYS A 5 13.241 -4.408 0.043 1.00 53.45 H new ATOM 0 HB3 LYS A 5 13.863 -5.487 -1.189 1.00 53.45 H new ATOM 0 HG2 LYS A 5 12.969 -3.959 -2.961 1.00 74.44 H new ATOM 0 HG3 LYS A 5 12.384 -2.873 -1.716 1.00 74.44 H new ATOM 0 HD2 LYS A 5 15.319 -3.603 -1.863 1.00 32.22 H new ATOM 0 HD3 LYS A 5 14.656 -2.371 -2.918 1.00 32.22 H new ATOM 0 HE2 LYS A 5 15.525 -1.148 -1.098 1.00 71.12 H new ATOM 0 HE3 LYS A 5 13.803 -1.198 -0.779 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 15.520 -1.764 1.062 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 14.060 -2.624 0.954 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 15.494 -3.307 0.354 1.00 60.44 H new ATOM 99 N TRP A 6 11.558 -7.905 -0.568 1.00 10.01 N ATOM 100 CA TRP A 6 11.521 -9.208 0.102 1.00 33.32 C ATOM 101 C TRP A 6 10.114 -9.526 0.627 1.00 41.55 C ATOM 102 O TRP A 6 9.447 -8.670 1.198 1.00 40.21 O ATOM 103 CB TRP A 6 12.674 -9.466 1.105 1.00 33.41 C ATOM 104 CG TRP A 6 12.630 -10.785 1.820 1.00 50.45 C ATOM 105 CD1 TRP A 6 13.164 -11.950 1.385 1.00 1.12 C ATOM 106 CD2 TRP A 6 12.005 -11.083 3.105 1.00 13.01 C ATOM 107 NE1 TRP A 6 12.903 -12.942 2.309 1.00 44.55 N ATOM 108 CE2 TRP A 6 12.211 -12.463 3.398 1.00 71.24 C ATOM 109 CE3 TRP A 6 11.284 -10.326 4.059 1.00 75.32 C ATOM 110 CZ2 TRP A 6 11.747 -13.058 4.581 1.00 60.34 C ATOM 111 CZ3 TRP A 6 10.808 -10.912 5.250 1.00 34.45 C ATOM 112 CH2 TRP A 6 11.043 -12.274 5.514 1.00 61.53 C ATOM 0 H TRP A 6 11.378 -8.005 -1.567 1.00 10.01 H new ATOM 0 HA TRP A 6 11.734 -9.952 -0.666 1.00 33.32 H new ATOM 0 HB2 TRP A 6 13.620 -9.395 0.569 1.00 33.41 H new ATOM 0 HB3 TRP A 6 12.669 -8.670 1.849 1.00 33.41 H new ATOM 0 HD1 TRP A 6 13.708 -12.083 0.462 1.00 1.12 H new ATOM 0 HE1 TRP A 6 13.189 -13.915 2.198 1.00 44.55 H new ATOM 0 HE3 TRP A 6 11.095 -9.279 3.871 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 11.928 -14.105 4.773 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 10.261 -10.313 5.963 1.00 34.45 H new ATOM 0 HH2 TRP A 6 10.684 -12.717 6.431 1.00 61.53 H new ATOM 123 N LYS A 7 9.672 -10.768 0.425 1.00 5.03 N ATOM 124 CA LYS A 7 8.480 -11.389 0.983 1.00 10.53 C ATOM 125 C LYS A 7 8.788 -12.885 1.093 1.00 73.35 C ATOM 126 O LYS A 7 9.601 -13.394 0.317 1.00 14.52 O ATOM 127 CB LYS A 7 7.226 -11.124 0.114 1.00 64.53 C ATOM 128 CG LYS A 7 6.696 -9.677 0.151 1.00 45.51 C ATOM 129 CD LYS A 7 5.325 -9.501 -0.519 1.00 22.03 C ATOM 130 CE LYS A 7 5.379 -9.624 -2.051 1.00 43.21 C ATOM 131 NZ LYS A 7 4.045 -9.457 -2.655 1.00 62.12 N1+ ATOM 0 H LYS A 7 10.181 -11.412 -0.181 1.00 5.03 H new ATOM 0 HA LYS A 7 8.245 -10.965 1.959 1.00 10.53 H new ATOM 0 HB2 LYS A 7 7.458 -11.383 -0.919 1.00 64.53 H new ATOM 0 HB3 LYS A 7 6.430 -11.794 0.439 1.00 64.53 H new ATOM 0 HG2 LYS A 7 6.627 -9.352 1.189 1.00 45.51 H new ATOM 0 HG3 LYS A 7 7.417 -9.023 -0.341 1.00 45.51 H new ATOM 0 HD2 LYS A 7 4.637 -10.249 -0.125 1.00 22.03 H new ATOM 0 HD3 LYS A 7 4.921 -8.524 -0.253 1.00 22.03 H new ATOM 0 HE2 LYS A 7 6.058 -8.872 -2.453 1.00 43.21 H new ATOM 0 HE3 LYS A 7 5.784 -10.598 -2.325 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 4.118 -9.546 -3.689 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 3.404 -10.190 -2.289 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 3.670 -8.517 -2.414 1.00 62.12 H new ATOM 145 N TRP A 8 8.109 -13.596 2.000 1.00 25.42 N ATOM 146 CA TRP A 8 8.172 -15.053 2.072 1.00 1.54 C ATOM 147 C TRP A 8 7.240 -15.622 0.992 1.00 22.23 C ATOM 148 O TRP A 8 6.097 -15.176 0.869 1.00 32.13 O ATOM 149 CB TRP A 8 7.725 -15.530 3.470 1.00 54.32 C ATOM 150 CG TRP A 8 8.439 -16.762 3.937 1.00 71.22 C ATOM 151 CD1 TRP A 8 8.240 -18.014 3.469 1.00 54.22 C ATOM 152 CD2 TRP A 8 9.500 -16.873 4.933 1.00 43.22 C ATOM 153 NE1 TRP A 8 9.122 -18.880 4.080 1.00 53.12 N ATOM 154 CE2 TRP A 8 9.927 -18.233 4.993 1.00 61.44 C ATOM 155 CE3 TRP A 8 10.148 -15.960 5.797 1.00 22.23 C ATOM 156 CZ2 TRP A 8 10.958 -18.662 5.849 1.00 23.22 C ATOM 157 CZ3 TRP A 8 11.183 -16.375 6.661 1.00 24.30 C ATOM 158 CH2 TRP A 8 11.590 -17.723 6.685 1.00 71.34 C ATOM 0 H TRP A 8 7.502 -13.174 2.703 1.00 25.42 H new ATOM 0 HA TRP A 8 9.192 -15.399 1.905 1.00 1.54 H new ATOM 0 HB2 TRP A 8 7.892 -14.728 4.189 1.00 54.32 H new ATOM 0 HB3 TRP A 8 6.653 -15.725 3.453 1.00 54.32 H new ATOM 0 HD1 TRP A 8 7.503 -18.293 2.730 1.00 54.22 H new ATOM 0 HE1 TRP A 8 9.173 -19.879 3.880 1.00 53.12 H new ATOM 0 HE3 TRP A 8 9.844 -14.924 5.795 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 11.260 -19.699 5.864 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 11.665 -15.656 7.307 1.00 24.30 H new ATOM 0 HH2 TRP A 8 12.386 -18.036 7.344 1.00 71.34 H new ATOM 169 N THR A 9 7.741 -16.558 0.184 1.00 25.21 N ATOM 170 CA THR A 9 7.010 -17.165 -0.918 1.00 12.20 C ATOM 171 C THR A 9 6.249 -18.429 -0.449 1.00 41.15 C ATOM 172 O THR A 9 6.687 -19.084 0.500 1.00 51.33 O ATOM 173 CB THR A 9 8.017 -17.502 -2.044 1.00 24.02 C ATOM 174 OG1 THR A 9 9.061 -18.388 -1.557 1.00 31.33 O ATOM 175 CG2 THR A 9 8.527 -16.236 -2.754 1.00 64.25 C ATOM 0 H THR A 9 8.689 -16.920 0.284 1.00 25.21 H new ATOM 0 HA THR A 9 6.262 -16.467 -1.294 1.00 12.20 H new ATOM 0 HB THR A 9 7.499 -18.061 -2.824 1.00 24.02 H new ATOM 0 HG21 THR A 9 9.231 -16.517 -3.537 1.00 64.25 H new ATOM 0 HG22 THR A 9 7.685 -15.703 -3.197 1.00 64.25 H new ATOM 0 HG23 THR A 9 9.026 -15.590 -2.032 1.00 64.25 H new ATOM 182 N PRO A 10 5.097 -18.774 -1.069 1.00 64.31 N ATOM 183 CA PRO A 10 4.287 -19.924 -0.649 1.00 2.10 C ATOM 184 C PRO A 10 4.926 -21.255 -1.077 1.00 50.42 C ATOM 185 O PRO A 10 5.496 -21.371 -2.163 1.00 64.11 O ATOM 186 CB PRO A 10 2.924 -19.712 -1.327 1.00 12.40 C ATOM 187 CG PRO A 10 3.238 -18.899 -2.574 1.00 75.21 C ATOM 188 CD PRO A 10 4.464 -18.067 -2.187 1.00 61.22 C ATOM 0 HA PRO A 10 4.200 -19.984 0.436 1.00 2.10 H new ATOM 0 HB2 PRO A 10 2.456 -20.663 -1.581 1.00 12.40 H new ATOM 0 HB3 PRO A 10 2.233 -19.182 -0.671 1.00 12.40 H new ATOM 0 HG2 PRO A 10 3.449 -19.545 -3.427 1.00 75.21 H new ATOM 0 HG3 PRO A 10 2.399 -18.263 -2.856 1.00 75.21 H new ATOM 0 HD2 PRO A 10 5.152 -17.971 -3.027 1.00 61.22 H new ATOM 0 HD3 PRO A 10 4.174 -17.057 -1.896 1.00 61.22 H new ATOM 196 N TRP A 11 4.804 -22.273 -0.219 1.00 54.54 N ATOM 197 CA TRP A 11 5.326 -23.613 -0.456 1.00 50.30 C ATOM 198 C TRP A 11 4.426 -24.371 -1.450 1.00 70.12 C ATOM 199 O TRP A 11 3.207 -24.203 -1.464 1.00 11.11 O ATOM 200 CB TRP A 11 5.359 -24.367 0.890 1.00 55.51 C ATOM 201 CG TRP A 11 5.852 -25.786 0.855 1.00 51.24 C ATOM 202 CD1 TRP A 11 5.200 -26.849 1.379 1.00 14.21 C ATOM 203 CD2 TRP A 11 7.082 -26.320 0.269 1.00 54.12 C ATOM 204 NE1 TRP A 11 5.941 -27.995 1.168 1.00 31.04 N ATOM 205 CE2 TRP A 11 7.107 -27.733 0.483 1.00 60.15 C ATOM 206 CE3 TRP A 11 8.192 -25.757 -0.407 1.00 72.31 C ATOM 207 CZ2 TRP A 11 8.171 -28.542 0.048 1.00 20.02 C ATOM 208 CZ3 TRP A 11 9.262 -26.559 -0.854 1.00 54.03 C ATOM 209 CH2 TRP A 11 9.252 -27.949 -0.629 1.00 12.23 C ATOM 0 H TRP A 11 4.328 -22.181 0.678 1.00 54.54 H new ATOM 0 HA TRP A 11 6.328 -23.546 -0.880 1.00 50.30 H new ATOM 0 HB2 TRP A 11 5.988 -23.805 1.580 1.00 55.51 H new ATOM 0 HB3 TRP A 11 4.351 -24.367 1.305 1.00 55.51 H new ATOM 0 HD1 TRP A 11 4.247 -26.808 1.885 1.00 14.21 H new ATOM 0 HE1 TRP A 11 5.659 -28.924 1.482 1.00 31.04 H new ATOM 0 HE3 TRP A 11 8.219 -24.692 -0.584 1.00 72.31 H new ATOM 0 HZ2 TRP A 11 8.159 -29.606 0.231 1.00 20.02 H new ATOM 0 HZ3 TRP A 11 10.094 -26.105 -1.372 1.00 54.03 H new ATOM 0 HH2 TRP A 11 10.073 -28.559 -0.976 1.00 12.23 H new ATOM 220 N ARG A 12 5.028 -25.277 -2.231 1.00 31.42 N ATOM 221 CA ARG A 12 4.413 -26.043 -3.323 1.00 63.44 C ATOM 222 C ARG A 12 3.420 -27.126 -2.822 1.00 23.55 C ATOM 223 O ARG A 12 2.892 -27.891 -3.627 1.00 40.05 O ATOM 224 CB ARG A 12 5.571 -26.687 -4.136 1.00 10.42 C ATOM 225 CG ARG A 12 5.361 -26.798 -5.664 1.00 22.13 C ATOM 226 CD ARG A 12 4.509 -27.986 -6.149 1.00 35.24 C ATOM 227 NE ARG A 12 4.884 -28.385 -7.521 1.00 32.40 N ATOM 228 CZ ARG A 12 4.226 -28.127 -8.662 1.00 31.31 C ATOM 229 NH1 ARG A 12 3.091 -27.423 -8.654 1.00 53.43 N ATOM 230 NH2 ARG A 12 4.715 -28.576 -9.820 1.00 53.25 N1+ ATOM 0 H ARG A 12 6.014 -25.508 -2.111 1.00 31.42 H new ATOM 0 HA ARG A 12 3.817 -25.371 -3.941 1.00 63.44 H new ATOM 0 HB2 ARG A 12 6.477 -26.108 -3.957 1.00 10.42 H new ATOM 0 HB3 ARG A 12 5.749 -27.688 -3.742 1.00 10.42 H new ATOM 0 HG2 ARG A 12 4.895 -25.877 -6.014 1.00 22.13 H new ATOM 0 HG3 ARG A 12 6.339 -26.861 -6.141 1.00 22.13 H new ATOM 0 HD2 ARG A 12 4.639 -28.831 -5.473 1.00 35.24 H new ATOM 0 HD3 ARG A 12 3.453 -27.716 -6.121 1.00 35.24 H new ATOM 0 HE ARG A 12 5.747 -28.921 -7.612 1.00 32.40 H new ATOM 0 HH11 ARG A 12 2.714 -27.074 -7.773 1.00 53.43 H new ATOM 0 HH12 ARG A 12 2.602 -27.235 -9.529 1.00 53.43 H new ATOM 0 HH21 ARG A 12 5.583 -29.111 -9.834 1.00 53.25 H new ATOM 0 HH22 ARG A 12 4.220 -28.384 -10.691 1.00 53.25 H new ATOM 244 N ARG A 13 3.170 -27.196 -1.508 1.00 1.32 N ATOM 245 CA ARG A 13 2.115 -27.949 -0.826 1.00 1.31 C ATOM 246 C ARG A 13 2.532 -29.403 -0.525 1.00 64.25 C ATOM 247 O ARG A 13 1.702 -30.292 -0.359 1.00 20.10 O ATOM 248 CB ARG A 13 0.694 -27.670 -1.408 1.00 72.30 C ATOM 249 CG ARG A 13 0.054 -28.733 -2.331 1.00 73.43 C ATOM 250 CD ARG A 13 -1.061 -29.528 -1.625 1.00 12.25 C ATOM 251 NE ARG A 13 -1.452 -30.740 -2.370 1.00 23.31 N ATOM 252 CZ ARG A 13 -0.971 -31.977 -2.179 1.00 35.45 C ATOM 253 NH1 ARG A 13 0.060 -32.196 -1.360 1.00 50.01 N ATOM 254 NH2 ARG A 13 -1.531 -33.006 -2.822 1.00 23.45 N1+ ATOM 0 H ARG A 13 3.749 -26.685 -0.842 1.00 1.32 H new ATOM 0 HA ARG A 13 1.989 -27.557 0.183 1.00 1.31 H new ATOM 0 HB2 ARG A 13 0.018 -27.509 -0.569 1.00 72.30 H new ATOM 0 HB3 ARG A 13 0.741 -26.733 -1.964 1.00 72.30 H new ATOM 0 HG2 ARG A 13 -0.356 -28.244 -3.215 1.00 73.43 H new ATOM 0 HG3 ARG A 13 0.825 -29.422 -2.677 1.00 73.43 H new ATOM 0 HD2 ARG A 13 -0.724 -29.812 -0.628 1.00 12.25 H new ATOM 0 HD3 ARG A 13 -1.934 -28.887 -1.497 1.00 12.25 H new ATOM 0 HE ARG A 13 -2.155 -30.626 -3.100 1.00 23.31 H new ATOM 0 HH11 ARG A 13 0.495 -31.416 -0.868 1.00 50.01 H new ATOM 0 HH12 ARG A 13 0.413 -33.144 -1.227 1.00 50.01 H new ATOM 0 HH21 ARG A 13 -2.317 -32.847 -3.452 1.00 23.45 H new ATOM 0 HH22 ARG A 13 -1.172 -33.951 -2.683 1.00 23.45 H new HETATM 268 N NH2 A 14 3.830 -29.670 -0.463 1.00 0.00 N TER 271 NH2 A 14 HETATM 272 C2 BGC A 101 11.291 -17.587 -2.406 1.00 71.31 C HETATM 273 C3 BGC A 101 12.729 -17.469 -1.911 1.00 71.24 C HETATM 274 C4 BGC A 101 12.786 -16.494 -0.732 1.00 4.11 C HETATM 275 C5 BGC A 101 11.835 -16.969 0.400 1.00 34.14 C HETATM 276 C6 BGC A 101 11.783 -16.007 1.606 1.00 25.50 C HETATM 277 C1 BGC A 101 10.384 -17.991 -1.213 1.00 41.34 C HETATM 278 O2 BGC A 101 11.229 -18.550 -3.448 1.00 31.21 O HETATM 279 O3 BGC A 101 13.575 -17.008 -2.957 1.00 12.43 O HETATM 280 O4 BGC A 101 14.138 -16.394 -0.291 1.00 61.30 O HETATM 281 O5 BGC A 101 10.498 -17.068 -0.145 1.00 43.14 O HETATM 282 O6 BGC A 101 13.062 -15.794 2.211 1.00 3.44 O HETATM 0 H6C2 BGC A 101 11.377 -15.049 1.281 1.00 25.50 H new HETATM 0 H6C1 BGC A 101 11.097 -16.407 2.353 1.00 25.50 H new HETATM 0 HD BGC A 101 14.155 -16.150 0.658 1.00 61.30 H new HETATM 0 HC BGC A 101 14.377 -16.598 -2.572 1.00 12.43 H new HETATM 0 HB BGC A 101 10.405 -19.073 -3.361 1.00 31.21 H new HETATM 0 H6 BGC A 101 12.945 -15.610 3.167 1.00 3.44 H new HETATM 0 H5 BGC A 101 12.218 -17.924 0.760 1.00 34.14 H new HETATM 0 H4 BGC A 101 12.447 -15.504 -1.036 1.00 4.11 H new HETATM 0 H3 BGC A 101 13.074 -18.451 -1.589 1.00 71.24 H new HETATM 0 H2 BGC A 101 10.943 -16.634 -2.804 1.00 71.31 H new