USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 137 hydrogens (2 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+ -147:sc= -0.986 (180deg=-2.82!) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= 2.38 (180deg=2.18) USER MOD Single : A 7 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.013) USER MOD Single : A 9 THR OG1 : rot -45:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.972 -1.958 -3.413 1.00 65.35 N1+ ATOM 2 CA ILE A 1 -0.509 -2.614 -4.647 1.00 51.50 C ATOM 3 C ILE A 1 0.988 -2.289 -4.755 1.00 12.43 C ATOM 4 O ILE A 1 1.384 -1.247 -4.238 1.00 44.53 O ATOM 5 CB ILE A 1 -1.338 -2.120 -5.875 1.00 60.21 C ATOM 6 CG1 ILE A 1 -2.852 -2.448 -5.759 1.00 13.11 C ATOM 7 CG2 ILE A 1 -0.819 -2.686 -7.216 1.00 52.12 C ATOM 8 CD1 ILE A 1 -3.686 -1.507 -4.873 1.00 34.41 C ATOM 0 H1 ILE A 1 -1.725 -2.528 -2.978 1.00 65.35 H new ATOM 0 H2 ILE A 1 -0.177 -1.869 -2.748 1.00 65.35 H new ATOM 0 H3 ILE A 1 -1.341 -1.013 -3.640 1.00 65.35 H new ATOM 0 HA ILE A 1 -0.653 -3.694 -4.627 1.00 51.50 H new ATOM 0 HB ILE A 1 -1.207 -1.038 -5.867 1.00 60.21 H new ATOM 0 HG12 ILE A 1 -3.281 -2.444 -6.761 1.00 13.11 H new ATOM 0 HG13 ILE A 1 -2.954 -3.462 -5.372 1.00 13.11 H new ATOM 0 HG21 ILE A 1 -1.434 -2.308 -8.033 1.00 52.12 H new ATOM 0 HG22 ILE A 1 0.215 -2.375 -7.366 1.00 52.12 H new ATOM 0 HG23 ILE A 1 -0.871 -3.775 -7.196 1.00 52.12 H new ATOM 0 HD11 ILE A 1 -4.725 -1.836 -4.870 1.00 34.41 H new ATOM 0 HD12 ILE A 1 -3.296 -1.525 -3.855 1.00 34.41 H new ATOM 0 HD13 ILE A 1 -3.628 -0.492 -5.265 1.00 34.41 H new ATOM 20 N LEU A 2 1.806 -3.147 -5.378 1.00 65.00 N ATOM 21 CA LEU A 2 3.237 -2.924 -5.596 1.00 71.14 C ATOM 22 C LEU A 2 3.634 -3.629 -6.909 1.00 64.34 C ATOM 23 O LEU A 2 3.456 -4.850 -6.978 1.00 2.12 O ATOM 24 CB LEU A 2 4.033 -3.417 -4.363 1.00 31.41 C ATOM 25 CG LEU A 2 5.553 -3.140 -4.398 1.00 10.11 C ATOM 26 CD1 LEU A 2 5.874 -1.660 -4.126 1.00 25.33 C ATOM 27 CD2 LEU A 2 6.286 -4.035 -3.387 1.00 24.21 C ATOM 0 H LEU A 2 1.480 -4.038 -5.753 1.00 65.00 H new ATOM 0 HA LEU A 2 3.472 -1.865 -5.703 1.00 71.14 H new ATOM 0 HB2 LEU A 2 3.616 -2.948 -3.472 1.00 31.41 H new ATOM 0 HB3 LEU A 2 3.879 -4.491 -4.259 1.00 31.41 H new ATOM 0 HG LEU A 2 5.902 -3.375 -5.404 1.00 10.11 H new ATOM 0 HD11 LEU A 2 6.953 -1.510 -4.160 1.00 25.33 H new ATOM 0 HD12 LEU A 2 5.397 -1.039 -4.884 1.00 25.33 H new ATOM 0 HD13 LEU A 2 5.500 -1.382 -3.141 1.00 25.33 H new ATOM 0 HD21 LEU A 2 7.355 -3.827 -3.425 1.00 24.21 H new ATOM 0 HD22 LEU A 2 5.912 -3.832 -2.383 1.00 24.21 H new ATOM 0 HD23 LEU A 2 6.111 -5.082 -3.634 1.00 24.21 H new ATOM 39 N PRO A 3 4.161 -2.927 -7.941 1.00 60.15 N ATOM 40 CA PRO A 3 4.557 -3.565 -9.206 1.00 2.41 C ATOM 41 C PRO A 3 5.868 -4.363 -9.070 1.00 32.34 C ATOM 42 O PRO A 3 5.921 -5.505 -9.528 1.00 51.43 O ATOM 43 CB PRO A 3 4.707 -2.404 -10.202 1.00 44.50 C ATOM 44 CG PRO A 3 5.022 -1.183 -9.348 1.00 22.53 C ATOM 45 CD PRO A 3 4.367 -1.475 -7.994 1.00 33.11 C ATOM 0 HA PRO A 3 3.817 -4.296 -9.533 1.00 2.41 H new ATOM 0 HB2 PRO A 3 5.505 -2.600 -10.918 1.00 44.50 H new ATOM 0 HB3 PRO A 3 3.792 -2.257 -10.776 1.00 44.50 H new ATOM 0 HG2 PRO A 3 6.097 -1.039 -9.245 1.00 22.53 H new ATOM 0 HG3 PRO A 3 4.620 -0.273 -9.794 1.00 22.53 H new ATOM 0 HD2 PRO A 3 5.004 -1.142 -7.174 1.00 33.11 H new ATOM 0 HD3 PRO A 3 3.420 -0.944 -7.898 1.00 33.11 H new ATOM 53 N TRP A 4 6.861 -3.770 -8.386 1.00 32.11 N ATOM 54 CA TRP A 4 8.265 -4.144 -8.154 1.00 73.24 C ATOM 55 C TRP A 4 8.597 -5.643 -8.293 1.00 23.25 C ATOM 56 O TRP A 4 8.092 -6.457 -7.517 1.00 21.25 O ATOM 57 CB TRP A 4 8.696 -3.535 -6.802 1.00 43.54 C ATOM 58 CG TRP A 4 10.157 -3.421 -6.470 1.00 35.41 C ATOM 59 CD1 TRP A 4 11.209 -3.708 -7.275 1.00 33.23 C ATOM 60 CD2 TRP A 4 10.736 -2.952 -5.213 1.00 64.25 C ATOM 61 NE1 TRP A 4 12.385 -3.464 -6.598 1.00 62.04 N ATOM 62 CE2 TRP A 4 12.159 -2.992 -5.324 1.00 3.23 C ATOM 63 CE3 TRP A 4 10.204 -2.485 -3.988 1.00 72.33 C ATOM 64 CZ2 TRP A 4 13.007 -2.596 -4.275 1.00 23.41 C ATOM 65 CZ3 TRP A 4 11.042 -2.083 -2.928 1.00 40.23 C ATOM 66 CH2 TRP A 4 12.443 -2.140 -3.069 1.00 52.44 C ATOM 0 H TRP A 4 6.665 -2.887 -7.915 1.00 32.11 H new ATOM 0 HA TRP A 4 8.860 -3.725 -8.966 1.00 73.24 H new ATOM 0 HB2 TRP A 4 8.270 -2.533 -6.745 1.00 43.54 H new ATOM 0 HB3 TRP A 4 8.228 -4.126 -6.015 1.00 43.54 H new ATOM 0 HD1 TRP A 4 11.137 -4.071 -8.289 1.00 33.23 H new ATOM 0 HE1 TRP A 4 13.313 -3.615 -6.994 1.00 62.04 H new ATOM 0 HE3 TRP A 4 9.132 -2.435 -3.862 1.00 72.33 H new ATOM 0 HZ2 TRP A 4 14.080 -2.641 -4.393 1.00 23.41 H new ATOM 0 HZ3 TRP A 4 10.608 -1.730 -2.004 1.00 40.23 H new ATOM 0 HH2 TRP A 4 13.082 -1.835 -2.254 1.00 52.44 H new ATOM 77 N LYS A 5 9.400 -5.993 -9.303 1.00 32.50 N ATOM 78 CA LYS A 5 9.882 -7.320 -9.675 1.00 55.44 C ATOM 79 C LYS A 5 11.120 -7.140 -10.565 1.00 5.43 C ATOM 80 O LYS A 5 11.343 -6.053 -11.097 1.00 41.22 O ATOM 81 CB LYS A 5 8.763 -8.143 -10.366 1.00 62.33 C ATOM 82 CG LYS A 5 7.971 -9.057 -9.405 1.00 51.32 C ATOM 83 CD LYS A 5 6.451 -9.081 -9.671 1.00 51.45 C ATOM 84 CE LYS A 5 5.609 -8.971 -8.388 1.00 15.11 C ATOM 85 NZ LYS A 5 5.713 -7.627 -7.793 1.00 32.33 N1+ ATOM 0 H LYS A 5 9.762 -5.283 -9.940 1.00 32.50 H new ATOM 0 HA LYS A 5 10.164 -7.890 -8.790 1.00 55.44 H new ATOM 0 HB2 LYS A 5 8.070 -7.457 -10.853 1.00 62.33 H new ATOM 0 HB3 LYS A 5 9.208 -8.756 -11.150 1.00 62.33 H new ATOM 0 HG2 LYS A 5 8.359 -10.073 -9.483 1.00 51.32 H new ATOM 0 HG3 LYS A 5 8.145 -8.727 -8.381 1.00 51.32 H new ATOM 0 HD2 LYS A 5 6.193 -8.259 -10.339 1.00 51.45 H new ATOM 0 HD3 LYS A 5 6.194 -10.005 -10.188 1.00 51.45 H new ATOM 0 HE2 LYS A 5 4.566 -9.191 -8.615 1.00 15.11 H new ATOM 0 HE3 LYS A 5 5.942 -9.717 -7.667 1.00 15.11 H new ATOM 0 HZ1 LYS A 5 4.999 -7.523 -7.044 1.00 32.33 H new ATOM 0 HZ2 LYS A 5 6.662 -7.500 -7.387 1.00 32.33 H new ATOM 0 HZ3 LYS A 5 5.552 -6.909 -8.528 1.00 32.33 H new ATOM 99 N TRP A 6 11.888 -8.213 -10.777 1.00 21.14 N ATOM 100 CA TRP A 6 13.110 -8.278 -11.592 1.00 70.35 C ATOM 101 C TRP A 6 12.802 -8.427 -13.103 1.00 2.11 C ATOM 102 O TRP A 6 13.570 -9.013 -13.869 1.00 55.51 O ATOM 103 CB TRP A 6 13.946 -9.485 -11.102 1.00 35.21 C ATOM 104 CG TRP A 6 13.247 -10.814 -11.051 1.00 25.23 C ATOM 105 CD1 TRP A 6 13.352 -11.791 -11.980 1.00 2.24 C ATOM 106 CD2 TRP A 6 12.343 -11.331 -10.025 1.00 31.22 C ATOM 107 NE1 TRP A 6 12.567 -12.865 -11.611 1.00 65.32 N ATOM 108 CE2 TRP A 6 11.919 -12.638 -10.415 1.00 64.52 C ATOM 109 CE3 TRP A 6 11.852 -10.839 -8.791 1.00 13.41 C ATOM 110 CZ2 TRP A 6 11.042 -13.408 -9.632 1.00 42.42 C ATOM 111 CZ3 TRP A 6 10.969 -11.601 -7.999 1.00 54.11 C ATOM 112 CH2 TRP A 6 10.562 -12.882 -8.420 1.00 32.02 C ATOM 0 H TRP A 6 11.661 -9.116 -10.360 1.00 21.14 H new ATOM 0 HA TRP A 6 13.660 -7.344 -11.475 1.00 70.35 H new ATOM 0 HB2 TRP A 6 14.816 -9.583 -11.752 1.00 35.21 H new ATOM 0 HB3 TRP A 6 14.318 -9.258 -10.103 1.00 35.21 H new ATOM 0 HD1 TRP A 6 13.957 -11.739 -12.873 1.00 2.24 H new ATOM 0 HE1 TRP A 6 12.477 -13.722 -12.157 1.00 65.32 H new ATOM 0 HE3 TRP A 6 12.160 -9.862 -8.450 1.00 13.41 H new ATOM 0 HZ2 TRP A 6 10.740 -14.393 -9.958 1.00 42.42 H new ATOM 0 HZ3 TRP A 6 10.603 -11.201 -7.065 1.00 54.11 H new ATOM 0 HH2 TRP A 6 9.882 -13.460 -7.812 1.00 32.02 H new ATOM 123 N LYS A 7 11.656 -7.907 -13.547 1.00 34.31 N ATOM 124 CA LYS A 7 11.221 -7.812 -14.927 1.00 13.44 C ATOM 125 C LYS A 7 10.247 -6.632 -14.995 1.00 51.22 C ATOM 126 O LYS A 7 9.512 -6.385 -14.037 1.00 3.43 O ATOM 127 CB LYS A 7 10.669 -9.167 -15.427 1.00 53.00 C ATOM 128 CG LYS A 7 10.595 -9.278 -16.963 1.00 61.11 C ATOM 129 CD LYS A 7 10.258 -10.693 -17.478 1.00 65.31 C ATOM 130 CE LYS A 7 11.353 -11.759 -17.258 1.00 51.35 C ATOM 131 NZ LYS A 7 12.602 -11.444 -17.980 1.00 25.43 N1+ ATOM 0 H LYS A 7 10.967 -7.518 -12.903 1.00 34.31 H new ATOM 0 HA LYS A 7 12.040 -7.609 -15.617 1.00 13.44 H new ATOM 0 HB2 LYS A 7 11.299 -9.970 -15.044 1.00 53.00 H new ATOM 0 HB3 LYS A 7 9.672 -9.318 -15.012 1.00 53.00 H new ATOM 0 HG2 LYS A 7 9.842 -8.581 -17.331 1.00 61.11 H new ATOM 0 HG3 LYS A 7 11.551 -8.968 -17.385 1.00 61.11 H new ATOM 0 HD2 LYS A 7 9.344 -11.030 -16.989 1.00 65.31 H new ATOM 0 HD3 LYS A 7 10.045 -10.631 -18.545 1.00 65.31 H new ATOM 0 HE2 LYS A 7 11.565 -11.843 -16.192 1.00 51.35 H new ATOM 0 HE3 LYS A 7 10.982 -12.730 -17.587 1.00 51.35 H new ATOM 0 HZ1 LYS A 7 13.281 -12.222 -17.855 1.00 25.43 H new ATOM 0 HZ2 LYS A 7 12.397 -11.323 -18.992 1.00 25.43 H new ATOM 0 HZ3 LYS A 7 13.009 -10.565 -17.602 1.00 25.43 H new ATOM 145 N TRP A 8 10.273 -5.882 -16.100 1.00 14.13 N ATOM 146 CA TRP A 8 9.587 -4.602 -16.240 1.00 63.23 C ATOM 147 C TRP A 8 8.063 -4.798 -16.334 1.00 61.53 C ATOM 148 O TRP A 8 7.558 -5.389 -17.287 1.00 10.22 O ATOM 149 CB TRP A 8 10.121 -3.910 -17.510 1.00 0.45 C ATOM 150 CG TRP A 8 9.886 -2.434 -17.582 1.00 55.03 C ATOM 151 CD1 TRP A 8 9.151 -1.795 -18.520 1.00 61.00 C ATOM 152 CD2 TRP A 8 10.412 -1.393 -16.703 1.00 71.32 C ATOM 153 NE1 TRP A 8 9.197 -0.435 -18.288 1.00 11.14 N ATOM 154 CE2 TRP A 8 9.966 -0.126 -17.186 1.00 73.25 C ATOM 155 CE3 TRP A 8 11.240 -1.385 -15.554 1.00 2.31 C ATOM 156 CZ2 TRP A 8 10.323 1.084 -16.567 1.00 70.03 C ATOM 157 CZ3 TRP A 8 11.600 -0.178 -14.920 1.00 1.11 C ATOM 158 CH2 TRP A 8 11.143 1.055 -15.425 1.00 73.24 C ATOM 0 H TRP A 8 10.784 -6.157 -16.939 1.00 14.13 H new ATOM 0 HA TRP A 8 9.780 -3.984 -15.363 1.00 63.23 H new ATOM 0 HB2 TRP A 8 11.193 -4.094 -17.581 1.00 0.45 H new ATOM 0 HB3 TRP A 8 9.659 -4.377 -18.380 1.00 0.45 H new ATOM 0 HD1 TRP A 8 8.612 -2.274 -19.325 1.00 61.00 H new ATOM 0 HE1 TRP A 8 8.719 0.259 -18.863 1.00 11.14 H new ATOM 0 HE3 TRP A 8 11.603 -2.321 -15.156 1.00 2.31 H new ATOM 0 HZ2 TRP A 8 9.972 2.025 -16.964 1.00 70.03 H new ATOM 0 HZ3 TRP A 8 12.229 -0.199 -14.043 1.00 1.11 H new ATOM 0 HH2 TRP A 8 11.422 1.977 -14.936 1.00 73.24 H new ATOM 169 N THR A 9 7.335 -4.317 -15.323 1.00 63.20 N ATOM 170 CA THR A 9 5.878 -4.295 -15.262 1.00 52.33 C ATOM 171 C THR A 9 5.367 -3.120 -14.395 1.00 74.33 C ATOM 172 O THR A 9 4.637 -3.382 -13.435 1.00 52.23 O ATOM 173 CB THR A 9 5.321 -5.719 -14.932 1.00 45.42 C ATOM 174 OG1 THR A 9 3.905 -5.701 -14.808 1.00 54.23 O ATOM 175 CG2 THR A 9 5.866 -6.334 -13.629 1.00 53.34 C ATOM 0 H THR A 9 7.767 -3.916 -14.491 1.00 63.20 H new ATOM 0 HA THR A 9 5.458 -4.072 -16.243 1.00 52.33 H new ATOM 0 HB THR A 9 5.654 -6.328 -15.772 1.00 45.42 H new ATOM 0 HG1 THR A 9 3.634 -4.928 -14.270 1.00 54.23 H new ATOM 0 HG21 THR A 9 5.426 -7.320 -13.480 1.00 53.34 H new ATOM 0 HG22 THR A 9 6.950 -6.426 -13.696 1.00 53.34 H new ATOM 0 HG23 THR A 9 5.608 -5.691 -12.787 1.00 53.34 H new ATOM 183 N PRO A 10 5.703 -1.841 -14.693 1.00 24.24 N ATOM 184 CA PRO A 10 5.239 -0.702 -13.886 1.00 21.35 C ATOM 185 C PRO A 10 3.741 -0.408 -14.088 1.00 73.42 C ATOM 186 O PRO A 10 3.033 -0.130 -13.124 1.00 73.33 O ATOM 187 CB PRO A 10 6.113 0.477 -14.340 1.00 34.04 C ATOM 188 CG PRO A 10 6.498 0.145 -15.774 1.00 54.10 C ATOM 189 CD PRO A 10 6.538 -1.385 -15.812 1.00 35.23 C ATOM 0 HA PRO A 10 5.336 -0.903 -12.819 1.00 21.35 H new ATOM 0 HB2 PRO A 10 5.567 1.419 -14.285 1.00 34.04 H new ATOM 0 HB3 PRO A 10 6.995 0.582 -13.708 1.00 34.04 H new ATOM 0 HG2 PRO A 10 5.771 0.541 -16.483 1.00 54.10 H new ATOM 0 HG3 PRO A 10 7.465 0.575 -16.036 1.00 54.10 H new ATOM 0 HD2 PRO A 10 6.157 -1.762 -16.761 1.00 35.23 H new ATOM 0 HD3 PRO A 10 7.560 -1.751 -15.711 1.00 35.23 H new ATOM 197 N TRP A 11 3.256 -0.509 -15.332 1.00 30.00 N ATOM 198 CA TRP A 11 1.875 -0.278 -15.732 1.00 74.21 C ATOM 199 C TRP A 11 1.383 -1.554 -16.422 1.00 53.13 C ATOM 200 O TRP A 11 2.073 -2.088 -17.292 1.00 32.13 O ATOM 201 CB TRP A 11 1.813 0.953 -16.669 1.00 41.43 C ATOM 202 CG TRP A 11 0.765 1.967 -16.324 1.00 24.11 C ATOM 203 CD1 TRP A 11 1.010 3.181 -15.783 1.00 3.03 C ATOM 204 CD2 TRP A 11 -0.687 1.882 -16.465 1.00 34.21 C ATOM 205 NE1 TRP A 11 -0.181 3.842 -15.572 1.00 20.51 N ATOM 206 CE2 TRP A 11 -1.264 3.086 -15.957 1.00 63.14 C ATOM 207 CE3 TRP A 11 -1.582 0.906 -16.958 1.00 61.23 C ATOM 208 CZ2 TRP A 11 -2.652 3.304 -15.932 1.00 71.24 C ATOM 209 CZ3 TRP A 11 -2.977 1.108 -16.938 1.00 55.31 C ATOM 210 CH2 TRP A 11 -3.512 2.305 -16.425 1.00 2.15 C ATOM 0 H TRP A 11 3.850 -0.767 -16.120 1.00 30.00 H new ATOM 0 HA TRP A 11 1.233 -0.063 -14.878 1.00 74.21 H new ATOM 0 HB2 TRP A 11 2.786 1.444 -16.662 1.00 41.43 H new ATOM 0 HB3 TRP A 11 1.638 0.606 -17.687 1.00 41.43 H new ATOM 0 HD1 TRP A 11 1.989 3.573 -15.551 1.00 3.03 H new ATOM 0 HE1 TRP A 11 -0.251 4.780 -15.177 1.00 20.51 H new ATOM 0 HE3 TRP A 11 -1.188 -0.016 -17.359 1.00 61.23 H new ATOM 0 HZ2 TRP A 11 -3.054 4.226 -15.539 1.00 71.24 H new ATOM 0 HZ3 TRP A 11 -3.637 0.342 -17.317 1.00 55.31 H new ATOM 0 HH2 TRP A 11 -4.581 2.456 -16.410 1.00 2.15 H new ATOM 221 N ARG A 12 0.197 -2.049 -16.054 1.00 3.23 N ATOM 222 CA ARG A 12 -0.432 -3.208 -16.683 1.00 33.22 C ATOM 223 C ARG A 12 -1.318 -2.696 -17.828 1.00 53.11 C ATOM 224 O ARG A 12 -2.453 -2.273 -17.616 1.00 53.44 O ATOM 225 CB ARG A 12 -1.300 -3.949 -15.637 1.00 42.10 C ATOM 226 CG ARG A 12 -0.514 -4.532 -14.441 1.00 32.13 C ATOM 227 CD ARG A 12 0.645 -5.474 -14.816 1.00 3.22 C ATOM 228 NE ARG A 12 0.196 -6.595 -15.660 1.00 44.11 N ATOM 229 CZ ARG A 12 0.980 -7.382 -16.414 1.00 34.12 C ATOM 230 NH1 ARG A 12 2.308 -7.240 -16.426 1.00 74.43 N ATOM 231 NH2 ARG A 12 0.416 -8.323 -17.172 1.00 63.23 N1+ ATOM 0 H ARG A 12 -0.359 -1.647 -15.299 1.00 3.23 H new ATOM 0 HA ARG A 12 0.320 -3.897 -17.067 1.00 33.22 H new ATOM 0 HB2 ARG A 12 -2.054 -3.260 -15.257 1.00 42.10 H new ATOM 0 HB3 ARG A 12 -1.831 -4.760 -16.135 1.00 42.10 H new ATOM 0 HG2 ARG A 12 -0.114 -3.706 -13.852 1.00 32.13 H new ATOM 0 HG3 ARG A 12 -1.209 -5.074 -13.799 1.00 32.13 H new ATOM 0 HD2 ARG A 12 1.415 -4.910 -15.343 1.00 3.22 H new ATOM 0 HD3 ARG A 12 1.102 -5.865 -13.907 1.00 3.22 H new ATOM 0 HE ARG A 12 -0.805 -6.792 -15.673 1.00 44.11 H new ATOM 0 HH11 ARG A 12 2.749 -6.520 -15.853 1.00 74.43 H new ATOM 0 HH12 ARG A 12 2.881 -7.851 -17.008 1.00 74.43 H new ATOM 0 HH21 ARG A 12 -0.598 -8.437 -17.173 1.00 63.23 H new ATOM 0 HH22 ARG A 12 0.998 -8.929 -17.750 1.00 63.23 H new ATOM 245 N ARG A 13 -0.777 -2.694 -19.049 1.00 23.01 N ATOM 246 CA ARG A 13 -1.476 -2.340 -20.281 1.00 23.42 C ATOM 247 C ARG A 13 -2.319 -3.553 -20.721 1.00 42.04 C ATOM 248 O ARG A 13 -1.955 -4.292 -21.624 1.00 42.51 O ATOM 249 CB ARG A 13 -0.423 -1.995 -21.360 1.00 31.55 C ATOM 250 CG ARG A 13 0.363 -0.693 -21.100 1.00 41.35 C ATOM 251 CD ARG A 13 -0.393 0.585 -21.520 1.00 61.21 C ATOM 252 NE ARG A 13 -0.939 1.341 -20.375 1.00 31.11 N ATOM 253 CZ ARG A 13 -1.345 2.621 -20.398 1.00 60.52 C ATOM 254 NH1 ARG A 13 -1.286 3.333 -21.526 1.00 14.05 N ATOM 255 NH2 ARG A 13 -1.811 3.193 -19.287 1.00 50.41 N1+ ATOM 0 H ARG A 13 0.197 -2.949 -19.210 1.00 23.01 H new ATOM 0 HA ARG A 13 -2.129 -1.480 -20.132 1.00 23.42 H new ATOM 0 HB2 ARG A 13 0.284 -2.821 -21.436 1.00 31.55 H new ATOM 0 HB3 ARG A 13 -0.924 -1.915 -22.325 1.00 31.55 H new ATOM 0 HG2 ARG A 13 0.603 -0.630 -20.039 1.00 41.35 H new ATOM 0 HG3 ARG A 13 1.310 -0.737 -21.638 1.00 41.35 H new ATOM 0 HD2 ARG A 13 0.281 1.229 -22.084 1.00 61.21 H new ATOM 0 HD3 ARG A 13 -1.209 0.313 -22.190 1.00 61.21 H new ATOM 0 HE ARG A 13 -1.015 0.846 -19.486 1.00 31.11 H new ATOM 0 HH11 ARG A 13 -0.930 2.905 -22.381 1.00 14.05 H new ATOM 0 HH12 ARG A 13 -1.597 4.304 -21.533 1.00 14.05 H new ATOM 0 HH21 ARG A 13 -1.859 2.658 -18.420 1.00 50.41 H new ATOM 0 HH22 ARG A 13 -2.119 4.165 -19.305 1.00 50.41 H new HETATM 269 N NH2 A 14 -3.433 -3.796 -20.042 1.00 0.00 N TER 272 NH2 A 14