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+ -113:sc= 0.115 (180deg=-0.178) USER MOD Single : A 5 LYS NZ :NH3+ -165:sc= 1.08 (180deg=0.335) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc= 1.05 (180deg=0.941) USER MOD Single : A 101 BGC O2 : rot 15:sc= 0.422 USER MOD Single : A 101 BGC O3 : rot 150:sc= 0.0116 USER MOD Single : A 101 BGC O4 : rot 170:sc= 0.011 USER MOD Single : A 101 BGC O6 : rot -28:sc=0.000365 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.878 1.851 -7.887 1.00 33.32 N1+ ATOM 2 CA ILE A 1 5.914 1.108 -7.145 1.00 54.53 C ATOM 3 C ILE A 1 5.486 -0.363 -7.071 1.00 61.11 C ATOM 4 O ILE A 1 4.323 -0.647 -7.352 1.00 5.25 O ATOM 5 CB ILE A 1 6.149 1.738 -5.743 1.00 40.12 C ATOM 6 CG1 ILE A 1 4.882 1.774 -4.849 1.00 32.11 C ATOM 7 CG2 ILE A 1 6.787 3.137 -5.874 1.00 24.31 C ATOM 8 CD1 ILE A 1 5.173 2.120 -3.382 1.00 34.13 C ATOM 0 H1 ILE A 1 5.270 2.184 -8.791 1.00 33.32 H new ATOM 0 H2 ILE A 1 4.067 1.226 -8.070 1.00 33.32 H new ATOM 0 H3 ILE A 1 4.566 2.668 -7.324 1.00 33.32 H new ATOM 0 HA ILE A 1 6.872 1.166 -7.661 1.00 54.53 H new ATOM 0 HB ILE A 1 6.847 1.078 -5.227 1.00 40.12 H new ATOM 0 HG12 ILE A 1 4.183 2.505 -5.254 1.00 32.11 H new ATOM 0 HG13 ILE A 1 4.389 0.803 -4.893 1.00 32.11 H new ATOM 0 HG21 ILE A 1 6.943 3.560 -4.882 1.00 24.31 H new ATOM 0 HG22 ILE A 1 7.745 3.053 -6.388 1.00 24.31 H new ATOM 0 HG23 ILE A 1 6.124 3.787 -6.445 1.00 24.31 H new ATOM 0 HD11 ILE A 1 4.240 2.127 -2.818 1.00 34.13 H new ATOM 0 HD12 ILE A 1 5.847 1.375 -2.959 1.00 34.13 H new ATOM 0 HD13 ILE A 1 5.638 3.104 -3.326 1.00 34.13 H new ATOM 20 N LEU A 2 6.390 -1.275 -6.699 1.00 33.43 N ATOM 21 CA LEU A 2 6.073 -2.676 -6.404 1.00 2.13 C ATOM 22 C LEU A 2 5.793 -2.795 -4.889 1.00 60.11 C ATOM 23 O LEU A 2 6.363 -2.016 -4.122 1.00 73.45 O ATOM 24 CB LEU A 2 7.313 -3.552 -6.720 1.00 31.44 C ATOM 25 CG LEU A 2 7.474 -3.956 -8.204 1.00 63.14 C ATOM 26 CD1 LEU A 2 7.811 -2.776 -9.132 1.00 3.41 C ATOM 27 CD2 LEU A 2 8.541 -5.053 -8.346 1.00 0.33 C ATOM 0 H LEU A 2 7.381 -1.056 -6.593 1.00 33.43 H new ATOM 0 HA LEU A 2 5.216 -2.998 -6.995 1.00 2.13 H new ATOM 0 HB2 LEU A 2 8.208 -3.013 -6.408 1.00 31.44 H new ATOM 0 HB3 LEU A 2 7.260 -4.459 -6.117 1.00 31.44 H new ATOM 0 HG LEU A 2 6.502 -4.334 -8.521 1.00 63.14 H new ATOM 0 HD11 LEU A 2 7.909 -3.135 -10.156 1.00 3.41 H new ATOM 0 HD12 LEU A 2 7.014 -2.035 -9.082 1.00 3.41 H new ATOM 0 HD13 LEU A 2 8.750 -2.321 -8.816 1.00 3.41 H new ATOM 0 HD21 LEU A 2 8.643 -5.327 -9.396 1.00 0.33 H new ATOM 0 HD22 LEU A 2 9.496 -4.682 -7.973 1.00 0.33 H new ATOM 0 HD23 LEU A 2 8.242 -5.929 -7.770 1.00 0.33 H new ATOM 39 N PRO A 3 4.953 -3.753 -4.440 1.00 60.51 N ATOM 40 CA PRO A 3 4.715 -3.999 -3.013 1.00 64.32 C ATOM 41 C PRO A 3 5.893 -4.753 -2.366 1.00 50.42 C ATOM 42 O PRO A 3 6.527 -5.602 -3.002 1.00 30.13 O ATOM 43 CB PRO A 3 3.427 -4.834 -2.979 1.00 71.00 C ATOM 44 CG PRO A 3 3.412 -5.580 -4.306 1.00 44.34 C ATOM 45 CD PRO A 3 4.139 -4.643 -5.274 1.00 55.53 C ATOM 0 HA PRO A 3 4.621 -3.073 -2.446 1.00 64.32 H new ATOM 0 HB2 PRO A 3 3.426 -5.526 -2.136 1.00 71.00 H new ATOM 0 HB3 PRO A 3 2.547 -4.200 -2.872 1.00 71.00 H new ATOM 0 HG2 PRO A 3 3.919 -6.542 -4.227 1.00 44.34 H new ATOM 0 HG3 PRO A 3 2.393 -5.782 -4.637 1.00 44.34 H new ATOM 0 HD2 PRO A 3 4.763 -5.206 -5.968 1.00 55.53 H new ATOM 0 HD3 PRO A 3 3.429 -4.074 -5.874 1.00 55.53 H new ATOM 53 N TRP A 4 6.142 -4.452 -1.087 1.00 61.53 N ATOM 54 CA TRP A 4 7.214 -4.929 -0.211 1.00 71.12 C ATOM 55 C TRP A 4 6.991 -6.400 0.208 1.00 64.35 C ATOM 56 O TRP A 4 6.698 -6.722 1.355 1.00 13.23 O ATOM 57 CB TRP A 4 7.283 -3.993 1.023 1.00 13.51 C ATOM 58 CG TRP A 4 5.976 -3.614 1.664 1.00 61.30 C ATOM 59 CD1 TRP A 4 5.461 -4.172 2.783 1.00 14.13 C ATOM 60 CD2 TRP A 4 5.000 -2.614 1.231 1.00 23.02 C ATOM 61 NE1 TRP A 4 4.229 -3.612 3.053 1.00 1.42 N ATOM 62 CE2 TRP A 4 3.888 -2.649 2.127 1.00 73.44 C ATOM 63 CE3 TRP A 4 4.938 -1.677 0.169 1.00 74.22 C ATOM 64 CZ2 TRP A 4 2.767 -1.816 1.968 1.00 0.30 C ATOM 65 CZ3 TRP A 4 3.817 -0.840 -0.002 1.00 24.13 C ATOM 66 CH2 TRP A 4 2.732 -0.910 0.892 1.00 33.03 C ATOM 0 H TRP A 4 5.534 -3.801 -0.590 1.00 61.53 H new ATOM 0 HA TRP A 4 8.163 -4.904 -0.746 1.00 71.12 H new ATOM 0 HB2 TRP A 4 7.905 -4.473 1.779 1.00 13.51 H new ATOM 0 HB3 TRP A 4 7.793 -3.077 0.726 1.00 13.51 H new ATOM 0 HD1 TRP A 4 5.940 -4.938 3.374 1.00 14.13 H new ATOM 0 HE1 TRP A 4 3.641 -3.878 3.843 1.00 1.42 H new ATOM 0 HE3 TRP A 4 5.765 -1.603 -0.522 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 1.942 -1.871 2.663 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 3.790 -0.140 -0.824 1.00 24.13 H new ATOM 0 HH2 TRP A 4 1.874 -0.269 0.752 1.00 33.03 H new ATOM 77 N LYS A 5 7.113 -7.311 -0.757 1.00 51.43 N ATOM 78 CA LYS A 5 6.919 -8.744 -0.596 1.00 30.10 C ATOM 79 C LYS A 5 7.826 -9.477 -1.582 1.00 34.24 C ATOM 80 O LYS A 5 7.733 -9.225 -2.787 1.00 4.12 O ATOM 81 CB LYS A 5 5.418 -9.134 -0.682 1.00 53.45 C ATOM 82 CG LYS A 5 4.573 -8.418 -1.769 1.00 74.44 C ATOM 83 CD LYS A 5 3.903 -9.320 -2.822 1.00 32.22 C ATOM 84 CE LYS A 5 4.846 -9.954 -3.862 1.00 71.12 C ATOM 85 NZ LYS A 5 5.722 -8.960 -4.516 1.00 60.44 N1+ ATOM 0 H LYS A 5 7.361 -7.055 -1.713 1.00 51.43 H new ATOM 0 HA LYS A 5 7.214 -9.057 0.405 1.00 30.10 H new ATOM 0 HB2 LYS A 5 5.355 -10.208 -0.855 1.00 53.45 H new ATOM 0 HB3 LYS A 5 4.960 -8.940 0.288 1.00 53.45 H new ATOM 0 HG2 LYS A 5 3.795 -7.839 -1.271 1.00 74.44 H new ATOM 0 HG3 LYS A 5 5.216 -7.707 -2.288 1.00 74.44 H new ATOM 0 HD2 LYS A 5 3.375 -10.120 -2.304 1.00 32.22 H new ATOM 0 HD3 LYS A 5 3.152 -8.733 -3.351 1.00 32.22 H new ATOM 0 HE2 LYS A 5 5.461 -10.711 -3.375 1.00 71.12 H new ATOM 0 HE3 LYS A 5 4.253 -10.465 -4.621 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 6.147 -9.379 -5.368 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 5.161 -8.126 -4.783 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 6.475 -8.675 -3.858 1.00 60.44 H new ATOM 99 N TRP A 6 8.674 -10.381 -1.084 1.00 10.01 N ATOM 100 CA TRP A 6 9.577 -11.229 -1.860 1.00 33.32 C ATOM 101 C TRP A 6 9.738 -12.571 -1.126 1.00 41.55 C ATOM 102 O TRP A 6 8.727 -13.252 -0.940 1.00 40.21 O ATOM 103 CB TRP A 6 10.850 -10.450 -2.283 1.00 33.41 C ATOM 104 CG TRP A 6 11.321 -10.717 -3.680 1.00 50.45 C ATOM 105 CD1 TRP A 6 10.695 -10.280 -4.797 1.00 1.12 C ATOM 106 CD2 TRP A 6 12.504 -11.439 -4.141 1.00 13.01 C ATOM 107 NE1 TRP A 6 11.389 -10.700 -5.911 1.00 44.55 N ATOM 108 CE2 TRP A 6 12.516 -11.416 -5.570 1.00 71.24 C ATOM 109 CE3 TRP A 6 13.579 -12.105 -3.506 1.00 75.32 C ATOM 110 CZ2 TRP A 6 13.531 -12.026 -6.326 1.00 60.34 C ATOM 111 CZ3 TRP A 6 14.598 -12.730 -4.254 1.00 34.45 C ATOM 112 CH2 TRP A 6 14.576 -12.690 -5.661 1.00 61.53 C ATOM 0 H TRP A 6 8.752 -10.548 -0.081 1.00 10.01 H new ATOM 0 HA TRP A 6 9.170 -11.506 -2.832 1.00 33.32 H new ATOM 0 HB2 TRP A 6 10.656 -9.383 -2.179 1.00 33.41 H new ATOM 0 HB3 TRP A 6 11.655 -10.696 -1.591 1.00 33.41 H new ATOM 0 HD1 TRP A 6 9.789 -9.692 -4.813 1.00 1.12 H new ATOM 0 HE1 TRP A 6 11.103 -10.505 -6.871 1.00 44.55 H new ATOM 0 HE3 TRP A 6 13.620 -12.135 -2.427 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 13.508 -11.985 -7.405 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 15.400 -13.243 -3.744 1.00 34.45 H new ATOM 0 HH2 TRP A 6 15.361 -13.169 -6.228 1.00 61.53 H new ATOM 123 N LYS A 7 10.965 -12.901 -0.691 1.00 5.03 N ATOM 124 CA LYS A 7 11.505 -14.065 0.037 1.00 10.53 C ATOM 125 C LYS A 7 12.676 -14.612 -0.793 1.00 73.35 C ATOM 126 O LYS A 7 12.553 -14.697 -2.010 1.00 14.52 O ATOM 127 CB LYS A 7 10.516 -15.241 0.244 1.00 64.53 C ATOM 128 CG LYS A 7 9.496 -15.086 1.390 1.00 45.51 C ATOM 129 CD LYS A 7 8.418 -16.186 1.347 1.00 22.03 C ATOM 130 CE LYS A 7 7.378 -15.953 0.234 1.00 43.21 C ATOM 131 NZ LYS A 7 6.486 -17.111 0.054 1.00 62.12 N1+ ATOM 0 H LYS A 7 11.726 -12.247 -0.873 1.00 5.03 H new ATOM 0 HA LYS A 7 11.772 -13.706 1.031 1.00 10.53 H new ATOM 0 HB2 LYS A 7 9.966 -15.392 -0.685 1.00 64.53 H new ATOM 0 HB3 LYS A 7 11.095 -16.147 0.422 1.00 64.53 H new ATOM 0 HG2 LYS A 7 10.016 -15.123 2.347 1.00 45.51 H new ATOM 0 HG3 LYS A 7 9.020 -14.108 1.324 1.00 45.51 H new ATOM 0 HD2 LYS A 7 8.897 -17.153 1.195 1.00 22.03 H new ATOM 0 HD3 LYS A 7 7.910 -16.230 2.310 1.00 22.03 H new ATOM 0 HE2 LYS A 7 6.783 -15.072 0.474 1.00 43.21 H new ATOM 0 HE3 LYS A 7 7.893 -15.744 -0.704 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 5.703 -16.851 -0.579 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 7.021 -17.900 -0.363 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 6.104 -17.401 0.977 1.00 62.12 H new ATOM 145 N TRP A 8 13.769 -15.043 -0.143 1.00 25.42 N ATOM 146 CA TRP A 8 14.941 -15.651 -0.792 1.00 1.54 C ATOM 147 C TRP A 8 14.624 -16.984 -1.487 1.00 22.23 C ATOM 148 O TRP A 8 15.148 -17.255 -2.561 1.00 32.13 O ATOM 149 CB TRP A 8 16.048 -15.893 0.249 1.00 54.32 C ATOM 150 CG TRP A 8 16.785 -14.669 0.690 1.00 71.22 C ATOM 151 CD1 TRP A 8 17.968 -14.261 0.184 1.00 54.22 C ATOM 152 CD2 TRP A 8 16.419 -13.691 1.711 1.00 43.22 C ATOM 153 NE1 TRP A 8 18.351 -13.092 0.803 1.00 53.12 N ATOM 154 CE2 TRP A 8 17.440 -12.693 1.756 1.00 61.44 C ATOM 155 CE3 TRP A 8 15.336 -13.541 2.611 1.00 22.23 C ATOM 156 CZ2 TRP A 8 17.387 -11.601 2.638 1.00 23.22 C ATOM 157 CZ3 TRP A 8 15.269 -12.444 3.497 1.00 24.30 C ATOM 158 CH2 TRP A 8 16.292 -11.476 3.511 1.00 71.34 C ATOM 0 H TRP A 8 13.864 -14.977 0.870 1.00 25.42 H new ATOM 0 HA TRP A 8 15.267 -14.947 -1.558 1.00 1.54 H new ATOM 0 HB2 TRP A 8 15.604 -16.366 1.125 1.00 54.32 H new ATOM 0 HB3 TRP A 8 16.766 -16.601 -0.165 1.00 54.32 H new ATOM 0 HD1 TRP A 8 18.527 -14.772 -0.586 1.00 54.22 H new ATOM 0 HE1 TRP A 8 19.207 -12.583 0.582 1.00 53.12 H new ATOM 0 HE3 TRP A 8 14.547 -14.279 2.620 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 18.178 -10.866 2.645 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 14.428 -12.346 4.168 1.00 24.30 H new ATOM 0 HH2 TRP A 8 16.235 -10.639 4.191 1.00 71.34 H new ATOM 169 N THR A 9 13.730 -17.780 -0.895 1.00 25.21 N ATOM 170 CA THR A 9 13.097 -18.924 -1.533 1.00 12.20 C ATOM 171 C THR A 9 11.585 -18.763 -1.296 1.00 41.15 C ATOM 172 O THR A 9 11.170 -18.620 -0.139 1.00 51.33 O ATOM 173 CB THR A 9 13.720 -20.258 -1.065 1.00 24.02 C ATOM 174 OG1 THR A 9 13.173 -21.252 -1.942 1.00 31.33 O ATOM 175 CG2 THR A 9 13.462 -20.636 0.410 1.00 64.25 C ATOM 0 H THR A 9 13.422 -17.638 0.067 1.00 25.21 H new ATOM 0 HA THR A 9 13.270 -18.957 -2.609 1.00 12.20 H new ATOM 0 HB THR A 9 14.806 -20.173 -1.111 1.00 24.02 H new ATOM 0 HG21 THR A 9 13.943 -21.589 0.631 1.00 64.25 H new ATOM 0 HG22 THR A 9 13.871 -19.863 1.061 1.00 64.25 H new ATOM 0 HG23 THR A 9 12.389 -20.724 0.581 1.00 64.25 H new ATOM 182 N PRO A 10 10.735 -18.696 -2.343 1.00 64.31 N ATOM 183 CA PRO A 10 9.317 -18.377 -2.168 1.00 2.10 C ATOM 184 C PRO A 10 8.429 -19.559 -1.734 1.00 50.42 C ATOM 185 O PRO A 10 7.303 -19.272 -1.327 1.00 64.11 O ATOM 186 CB PRO A 10 8.876 -17.835 -3.534 1.00 12.40 C ATOM 187 CG PRO A 10 9.774 -18.560 -4.527 1.00 75.21 C ATOM 188 CD PRO A 10 11.088 -18.751 -3.765 1.00 61.22 C ATOM 0 HA PRO A 10 9.199 -17.667 -1.350 1.00 2.10 H new ATOM 0 HB2 PRO A 10 7.823 -18.042 -3.724 1.00 12.40 H new ATOM 0 HB3 PRO A 10 9.005 -16.754 -3.595 1.00 12.40 H new ATOM 0 HG2 PRO A 10 9.345 -19.515 -4.830 1.00 75.21 H new ATOM 0 HG3 PRO A 10 9.920 -17.974 -5.435 1.00 75.21 H new ATOM 0 HD2 PRO A 10 11.551 -19.705 -4.017 1.00 61.22 H new ATOM 0 HD3 PRO A 10 11.805 -17.971 -4.021 1.00 61.22 H new ATOM 196 N TRP A 11 8.930 -20.806 -1.762 1.00 54.54 N ATOM 197 CA TRP A 11 8.327 -22.156 -1.706 1.00 50.30 C ATOM 198 C TRP A 11 6.828 -22.359 -1.381 1.00 70.12 C ATOM 199 O TRP A 11 6.187 -23.195 -2.009 1.00 11.11 O ATOM 200 CB TRP A 11 9.257 -23.075 -0.883 1.00 55.51 C ATOM 201 CG TRP A 11 8.945 -24.547 -0.829 1.00 51.24 C ATOM 202 CD1 TRP A 11 8.468 -25.203 0.256 1.00 14.21 C ATOM 203 CD2 TRP A 11 9.141 -25.572 -1.855 1.00 54.12 C ATOM 204 NE1 TRP A 11 8.373 -26.553 -0.020 1.00 31.04 N ATOM 205 CE2 TRP A 11 8.801 -26.843 -1.298 1.00 60.15 C ATOM 206 CE3 TRP A 11 9.587 -25.569 -3.198 1.00 72.31 C ATOM 207 CZ2 TRP A 11 8.934 -28.044 -2.018 1.00 20.02 C ATOM 208 CZ3 TRP A 11 9.734 -26.765 -3.930 1.00 54.03 C ATOM 209 CH2 TRP A 11 9.414 -28.003 -3.340 1.00 12.23 C ATOM 0 H TRP A 11 9.942 -20.906 -1.837 1.00 54.54 H new ATOM 0 HA TRP A 11 8.266 -22.434 -2.758 1.00 50.30 H new ATOM 0 HB2 TRP A 11 10.267 -22.964 -1.278 1.00 55.51 H new ATOM 0 HB3 TRP A 11 9.272 -22.701 0.141 1.00 55.51 H new ATOM 0 HD1 TRP A 11 8.202 -24.740 1.195 1.00 14.21 H new ATOM 0 HE1 TRP A 11 8.029 -27.250 0.641 1.00 31.04 H new ATOM 0 HE3 TRP A 11 9.820 -24.628 -3.674 1.00 72.31 H new ATOM 0 HZ2 TRP A 11 8.671 -28.987 -1.561 1.00 20.02 H new ATOM 0 HZ3 TRP A 11 10.094 -26.732 -4.948 1.00 54.03 H new ATOM 0 HH2 TRP A 11 9.537 -28.918 -3.900 1.00 12.23 H new ATOM 220 N ARG A 12 6.235 -21.621 -0.434 1.00 31.42 N ATOM 221 CA ARG A 12 4.819 -21.728 -0.078 1.00 63.44 C ATOM 222 C ARG A 12 4.172 -20.355 0.178 1.00 23.55 C ATOM 223 O ARG A 12 4.859 -19.365 0.446 1.00 40.05 O ATOM 224 CB ARG A 12 4.584 -22.825 0.993 1.00 10.42 C ATOM 225 CG ARG A 12 5.221 -22.610 2.384 1.00 22.13 C ATOM 226 CD ARG A 12 4.490 -21.556 3.232 1.00 35.24 C ATOM 227 NE ARG A 12 4.818 -21.628 4.664 1.00 32.40 N ATOM 228 CZ ARG A 12 4.319 -20.813 5.607 1.00 31.31 C ATOM 229 NH1 ARG A 12 3.459 -19.842 5.279 1.00 53.43 N ATOM 230 NH2 ARG A 12 4.690 -20.970 6.880 1.00 53.25 N1+ ATOM 0 H ARG A 12 6.736 -20.922 0.114 1.00 31.42 H new ATOM 0 HA ARG A 12 4.262 -22.091 -0.942 1.00 63.44 H new ATOM 0 HB2 ARG A 12 3.508 -22.938 1.129 1.00 10.42 H new ATOM 0 HB3 ARG A 12 4.956 -23.769 0.595 1.00 10.42 H new ATOM 0 HG2 ARG A 12 5.229 -23.558 2.923 1.00 22.13 H new ATOM 0 HG3 ARG A 12 6.260 -22.307 2.257 1.00 22.13 H new ATOM 0 HD2 ARG A 12 4.741 -20.563 2.859 1.00 35.24 H new ATOM 0 HD3 ARG A 12 3.415 -21.682 3.106 1.00 35.24 H new ATOM 0 HE ARG A 12 5.473 -22.351 4.963 1.00 32.40 H new ATOM 0 HH11 ARG A 12 3.178 -19.717 4.307 1.00 53.43 H new ATOM 0 HH12 ARG A 12 3.084 -19.227 6.001 1.00 53.43 H new ATOM 0 HH21 ARG A 12 5.349 -21.706 7.132 1.00 53.25 H new ATOM 0 HH22 ARG A 12 4.314 -20.354 7.601 1.00 53.25 H new ATOM 244 N ARG A 13 2.834 -20.300 0.102 1.00 1.32 N ATOM 245 CA ARG A 13 2.016 -19.099 0.273 1.00 1.31 C ATOM 246 C ARG A 13 2.042 -18.578 1.731 1.00 64.25 C ATOM 247 O ARG A 13 2.456 -19.262 2.668 1.00 20.10 O ATOM 248 CB ARG A 13 0.557 -19.406 -0.156 1.00 72.30 C ATOM 249 CG ARG A 13 0.389 -19.796 -1.645 1.00 73.43 C ATOM 250 CD ARG A 13 -1.087 -19.907 -2.085 1.00 12.25 C ATOM 251 NE ARG A 13 -1.215 -20.337 -3.492 1.00 23.31 N ATOM 252 CZ ARG A 13 -2.283 -20.184 -4.295 1.00 35.45 C ATOM 253 NH1 ARG A 13 -3.389 -19.565 -3.871 1.00 50.01 N ATOM 254 NH2 ARG A 13 -2.245 -20.665 -5.539 1.00 23.45 N1+ ATOM 0 H ARG A 13 2.272 -21.130 -0.089 1.00 1.32 H new ATOM 0 HA ARG A 13 2.435 -18.315 -0.357 1.00 1.31 H new ATOM 0 HB2 ARG A 13 0.174 -20.217 0.463 1.00 72.30 H new ATOM 0 HB3 ARG A 13 -0.059 -18.530 0.048 1.00 72.30 H new ATOM 0 HG2 ARG A 13 0.891 -19.055 -2.266 1.00 73.43 H new ATOM 0 HG3 ARG A 13 0.886 -20.750 -1.822 1.00 73.43 H new ATOM 0 HD2 ARG A 13 -1.605 -20.617 -1.440 1.00 12.25 H new ATOM 0 HD3 ARG A 13 -1.577 -18.942 -1.955 1.00 12.25 H new ATOM 0 HE ARG A 13 -0.404 -20.801 -3.900 1.00 23.31 H new ATOM 0 HH11 ARG A 13 -3.435 -19.197 -2.921 1.00 50.01 H new ATOM 0 HH12 ARG A 13 -4.187 -19.460 -4.498 1.00 50.01 H new ATOM 0 HH21 ARG A 13 -1.410 -21.145 -5.875 1.00 23.45 H new ATOM 0 HH22 ARG A 13 -3.051 -20.553 -6.154 1.00 23.45 H new HETATM 268 N NH2 A 14 1.610 -17.339 1.943 1.00 0.00 N TER 271 NH2 A 14 HETATM 272 C2 BGC A 101 13.307 -23.342 -3.085 1.00 71.31 C HETATM 273 C3 BGC A 101 13.733 -24.804 -2.924 1.00 71.24 C HETATM 274 C4 BGC A 101 15.213 -24.882 -2.514 1.00 4.11 C HETATM 275 C5 BGC A 101 15.415 -24.050 -1.223 1.00 34.14 C HETATM 276 C6 BGC A 101 16.870 -23.959 -0.729 1.00 25.50 C HETATM 277 C1 BGC A 101 13.613 -22.581 -1.789 1.00 41.34 C HETATM 278 O2 BGC A 101 11.921 -23.277 -3.389 1.00 31.21 O HETATM 279 O3 BGC A 101 13.523 -25.509 -4.143 1.00 12.43 O HETATM 280 O4 BGC A 101 15.575 -26.253 -2.344 1.00 61.30 O HETATM 281 O5 BGC A 101 14.989 -22.707 -1.512 1.00 43.14 O HETATM 282 O6 BGC A 101 16.943 -23.237 0.499 1.00 3.44 O HETATM 0 H6C2 BGC A 101 17.276 -24.961 -0.592 1.00 25.50 H new HETATM 0 H6C1 BGC A 101 17.485 -23.467 -1.483 1.00 25.50 H new HETATM 0 HD BGC A 101 16.547 -26.324 -2.242 1.00 61.30 H new HETATM 0 HC BGC A 101 14.178 -26.234 -4.218 1.00 12.43 H new HETATM 0 HB BGC A 101 11.502 -24.140 -3.190 1.00 31.21 H new HETATM 0 H6 BGC A 101 16.207 -22.592 0.543 1.00 3.44 H new HETATM 0 H5 BGC A 101 14.846 -24.550 -0.440 1.00 34.14 H new HETATM 0 H4 BGC A 101 15.862 -24.464 -3.284 1.00 4.11 H new HETATM 0 H3 BGC A 101 13.129 -25.264 -2.142 1.00 71.24 H new HETATM 0 H2 BGC A 101 13.861 -22.883 -3.904 1.00 71.31 H new