USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 136 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+ -148:sc= -1.04 (180deg=-1.91!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -18.330 1.746 1.584 1.00 0.00 N ATOM 2 CA ILE A 1 -17.125 2.553 1.235 1.00 0.00 C ATOM 3 C ILE A 1 -15.936 2.130 2.103 1.00 0.00 C ATOM 4 O ILE A 1 -16.078 1.368 3.038 1.00 0.00 O ATOM 5 CB ILE A 1 -17.517 4.001 1.533 1.00 0.00 C ATOM 6 CG1 ILE A 1 -17.785 4.158 3.030 1.00 0.00 C ATOM 7 CG2 ILE A 1 -18.781 4.359 0.748 1.00 0.00 C ATOM 8 CD1 ILE A 1 -17.490 5.599 3.453 1.00 0.00 C ATOM 0 H1 ILE A 1 -18.917 1.614 0.736 1.00 0.00 H new ATOM 0 H2 ILE A 1 -18.033 0.818 1.947 1.00 0.00 H new ATOM 0 H3 ILE A 1 -18.881 2.243 2.313 1.00 0.00 H new ATOM 0 HA ILE A 1 -16.825 2.418 0.196 1.00 0.00 H new ATOM 0 HB ILE A 1 -16.705 4.666 1.237 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -18.822 3.907 3.253 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -17.161 3.467 3.596 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -19.061 5.391 0.960 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -18.590 4.247 -0.319 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -19.593 3.695 1.043 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -17.681 5.711 4.520 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -16.446 5.833 3.245 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -18.133 6.281 2.896 1.00 0.00 H new ATOM 22 N LEU A 2 -14.765 2.621 1.801 1.00 0.00 N ATOM 23 CA LEU A 2 -13.569 2.248 2.610 1.00 0.00 C ATOM 24 C LEU A 2 -13.333 0.737 2.539 1.00 0.00 C ATOM 25 O LEU A 2 -13.581 0.025 3.492 1.00 0.00 O ATOM 26 CB LEU A 2 -13.907 2.673 4.038 1.00 0.00 C ATOM 27 CG LEU A 2 -14.480 4.091 4.027 1.00 0.00 C ATOM 28 CD1 LEU A 2 -15.034 4.430 5.414 1.00 0.00 C ATOM 29 CD2 LEU A 2 -13.374 5.084 3.666 1.00 0.00 C ATOM 0 H LEU A 2 -14.584 3.264 1.030 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.660 2.728 2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -14.628 1.981 4.473 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.013 2.635 4.661 1.00 0.00 H new ATOM 0 HG LEU A 2 -15.281 4.153 3.290 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.442 5.441 5.406 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.821 3.723 5.674 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.233 4.368 6.151 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.781 6.095 3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.574 5.021 4.403 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.978 4.844 2.679 1.00 0.00 H new ATOM 41 N PRO A 3 -12.858 0.299 1.406 1.00 0.00 N ATOM 42 CA PRO A 3 -12.579 -1.143 1.201 1.00 0.00 C ATOM 43 C PRO A 3 -11.334 -1.564 1.987 1.00 0.00 C ATOM 44 O PRO A 3 -10.769 -0.790 2.734 1.00 0.00 O ATOM 45 CB PRO A 3 -12.337 -1.251 -0.302 1.00 0.00 C ATOM 46 CG PRO A 3 -11.890 0.114 -0.721 1.00 0.00 C ATOM 47 CD PRO A 3 -12.536 1.099 0.219 1.00 0.00 C ATOM 0 HA PRO A 3 -13.387 -1.789 1.545 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -11.579 -2.001 -0.527 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -13.245 -1.548 -0.828 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -10.804 0.194 -0.676 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.183 0.316 -1.751 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.861 1.920 0.462 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -13.431 1.541 -0.219 1.00 0.00 H new ATOM 55 N TRP A 4 -10.902 -2.784 1.823 1.00 0.00 N ATOM 56 CA TRP A 4 -9.690 -3.254 2.562 1.00 0.00 C ATOM 57 C TRP A 4 -8.918 -4.248 1.702 1.00 0.00 C ATOM 58 O TRP A 4 -8.536 -5.312 2.150 1.00 0.00 O ATOM 59 CB TRP A 4 -10.186 -3.951 3.837 1.00 0.00 C ATOM 60 CG TRP A 4 -11.622 -3.622 4.109 1.00 0.00 C ATOM 61 CD1 TRP A 4 -12.676 -4.146 3.442 1.00 0.00 C ATOM 62 CD2 TRP A 4 -12.175 -2.707 5.098 1.00 0.00 C ATOM 63 NE1 TRP A 4 -13.843 -3.613 3.962 1.00 0.00 N ATOM 64 CE2 TRP A 4 -13.586 -2.721 4.985 1.00 0.00 C ATOM 65 CE3 TRP A 4 -11.595 -1.877 6.073 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -14.393 -1.936 5.811 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -12.404 -1.086 6.907 1.00 0.00 C ATOM 68 CH2 TRP A 4 -13.799 -1.117 6.776 1.00 0.00 C ATOM 0 H TRP A 4 -11.333 -3.477 1.211 1.00 0.00 H new ATOM 0 HA TRP A 4 -9.030 -2.421 2.802 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -10.070 -5.030 3.734 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -9.573 -3.645 4.684 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -12.617 -4.863 2.636 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -14.778 -3.850 3.630 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -10.521 -1.847 6.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -15.468 -1.961 5.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -11.948 -0.451 7.652 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -14.415 -0.508 7.421 1.00 0.00 H new ATOM 79 N LYS A 5 -8.698 -3.912 0.472 1.00 0.00 N ATOM 80 CA LYS A 5 -7.960 -4.833 -0.434 1.00 0.00 C ATOM 81 C LYS A 5 -6.838 -4.089 -1.152 1.00 0.00 C ATOM 82 O LYS A 5 -6.237 -4.587 -2.084 1.00 0.00 O ATOM 83 CB LYS A 5 -9.008 -5.308 -1.431 1.00 0.00 C ATOM 84 CG LYS A 5 -9.469 -6.719 -1.060 1.00 0.00 C ATOM 85 CD LYS A 5 -10.707 -7.085 -1.879 1.00 0.00 C ATOM 86 CE LYS A 5 -10.289 -7.918 -3.092 1.00 0.00 C ATOM 87 NZ LYS A 5 -10.884 -9.264 -2.858 1.00 0.00 N ATOM 0 H LYS A 5 -8.997 -3.034 0.047 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.493 -5.659 0.103 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.858 -4.626 -1.433 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.594 -5.303 -2.439 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.670 -7.435 -1.250 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.697 -6.770 0.005 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.410 -7.647 -1.264 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.221 -6.181 -2.205 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.658 -7.479 -4.019 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.204 -7.975 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.641 -9.893 -3.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -10.509 -9.660 -1.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -11.918 -9.179 -2.789 1.00 0.00 H new ATOM 101 N TRP A 6 -6.559 -2.904 -0.719 1.00 0.00 N ATOM 102 CA TRP A 6 -5.491 -2.098 -1.345 1.00 0.00 C ATOM 103 C TRP A 6 -4.116 -2.734 -1.083 1.00 0.00 C ATOM 104 O TRP A 6 -3.924 -3.402 -0.087 1.00 0.00 O ATOM 105 CB TRP A 6 -5.624 -0.753 -0.655 1.00 0.00 C ATOM 106 CG TRP A 6 -4.544 0.127 -1.109 1.00 0.00 C ATOM 107 CD1 TRP A 6 -3.310 0.121 -0.621 1.00 0.00 C ATOM 108 CD2 TRP A 6 -4.592 1.127 -2.133 1.00 0.00 C ATOM 109 NE1 TRP A 6 -2.562 1.084 -1.284 1.00 0.00 N ATOM 110 CE2 TRP A 6 -3.327 1.738 -2.237 1.00 0.00 C ATOM 111 CE3 TRP A 6 -5.618 1.553 -2.968 1.00 0.00 C ATOM 112 CZ2 TRP A 6 -3.087 2.757 -3.159 1.00 0.00 C ATOM 113 CZ3 TRP A 6 -5.394 2.576 -3.903 1.00 0.00 C ATOM 114 CH2 TRP A 6 -4.127 3.181 -3.998 1.00 0.00 C ATOM 0 H TRP A 6 -7.036 -2.449 0.059 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.578 -2.023 -2.429 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.593 -0.308 -0.882 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.577 -0.879 0.427 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.947 -0.527 0.163 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.580 1.284 -1.095 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.593 1.094 -2.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.111 3.214 -3.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.196 2.899 -4.551 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.956 3.970 -4.715 1.00 0.00 H new ATOM 125 N PRO A 7 -3.213 -2.531 -2.010 1.00 0.00 N ATOM 126 CA PRO A 7 -1.855 -3.118 -1.908 1.00 0.00 C ATOM 127 C PRO A 7 -0.848 -2.207 -1.187 1.00 0.00 C ATOM 128 O PRO A 7 -1.203 -1.223 -0.586 1.00 0.00 O ATOM 129 CB PRO A 7 -1.466 -3.304 -3.373 1.00 0.00 C ATOM 130 CG PRO A 7 -2.281 -2.295 -4.147 1.00 0.00 C ATOM 131 CD PRO A 7 -3.365 -1.757 -3.239 1.00 0.00 C ATOM 0 HA PRO A 7 -1.849 -4.034 -1.317 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.398 -3.138 -3.518 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.679 -4.319 -3.708 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.644 -1.483 -4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.722 -2.760 -5.029 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.240 -0.690 -3.057 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.355 -1.892 -3.676 1.00 0.00 H new ATOM 139 N TRP A 8 0.421 -2.545 -1.263 1.00 0.00 N ATOM 140 CA TRP A 8 1.490 -1.739 -0.608 1.00 0.00 C ATOM 141 C TRP A 8 0.963 -0.999 0.622 1.00 0.00 C ATOM 142 O TRP A 8 0.581 0.152 0.554 1.00 0.00 O ATOM 143 CB TRP A 8 1.958 -0.769 -1.684 1.00 0.00 C ATOM 144 CG TRP A 8 1.975 -1.465 -3.008 1.00 0.00 C ATOM 145 CD1 TRP A 8 1.037 -1.324 -3.962 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.941 -2.422 -3.522 1.00 0.00 C ATOM 147 NE1 TRP A 8 1.375 -2.112 -5.047 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.544 -2.811 -4.822 1.00 0.00 C ATOM 149 CE3 TRP A 8 4.116 -2.975 -2.994 1.00 0.00 C ATOM 150 CZ2 TRP A 8 3.290 -3.720 -5.573 1.00 0.00 C ATOM 151 CZ3 TRP A 8 4.871 -3.893 -3.743 1.00 0.00 C ATOM 152 CH2 TRP A 8 4.459 -4.264 -5.032 1.00 0.00 C ATOM 0 H TRP A 8 0.761 -3.365 -1.764 1.00 0.00 H new ATOM 0 HA TRP A 8 2.303 -2.364 -0.240 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.295 0.095 -1.724 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.954 -0.396 -1.444 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.161 -0.696 -3.892 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.829 -2.170 -5.906 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.443 -2.693 -2.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.967 -4.001 -6.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.773 -4.315 -3.325 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.044 -4.968 -5.605 1.00 0.00 H new ATOM 163 N TRP A 9 0.937 -1.661 1.745 1.00 0.00 N ATOM 164 CA TRP A 9 0.434 -1.011 2.986 1.00 0.00 C ATOM 165 C TRP A 9 0.953 0.429 3.082 1.00 0.00 C ATOM 166 O TRP A 9 2.020 0.737 2.589 1.00 0.00 O ATOM 167 CB TRP A 9 0.967 -1.877 4.127 1.00 0.00 C ATOM 168 CG TRP A 9 0.947 -1.098 5.397 1.00 0.00 C ATOM 169 CD1 TRP A 9 1.886 -0.207 5.761 1.00 0.00 C ATOM 170 CD2 TRP A 9 -0.040 -1.117 6.459 1.00 0.00 C ATOM 171 NE1 TRP A 9 1.552 0.317 6.995 1.00 0.00 N ATOM 172 CE2 TRP A 9 0.366 -0.214 7.469 1.00 0.00 C ATOM 173 CE3 TRP A 9 -1.232 -1.828 6.641 1.00 0.00 C ATOM 174 CZ2 TRP A 9 -0.391 -0.026 8.626 1.00 0.00 C ATOM 175 CZ3 TRP A 9 -2.000 -1.643 7.803 1.00 0.00 C ATOM 176 CH2 TRP A 9 -1.579 -0.744 8.795 1.00 0.00 C ATOM 0 H TRP A 9 1.244 -2.627 1.856 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.654 -0.943 3.012 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.358 -2.775 4.230 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.983 -2.204 3.905 1.00 0.00 H new ATOM 0 HD1 TRP A 9 2.759 0.056 5.183 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.110 1.009 7.494 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.563 -2.523 5.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.062 0.668 9.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -2.919 -2.195 7.933 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -2.172 -0.607 9.687 1.00 0.00 H new ATOM 187 N PRO A 10 0.166 1.269 3.706 1.00 0.00 N ATOM 188 CA PRO A 10 0.526 2.689 3.859 1.00 0.00 C ATOM 189 C PRO A 10 1.254 2.926 5.187 1.00 0.00 C ATOM 190 O PRO A 10 0.664 2.873 6.247 1.00 0.00 O ATOM 191 CB PRO A 10 -0.835 3.378 3.856 1.00 0.00 C ATOM 192 CG PRO A 10 -1.825 2.336 4.313 1.00 0.00 C ATOM 193 CD PRO A 10 -1.127 0.993 4.326 1.00 0.00 C ATOM 0 HA PRO A 10 1.200 3.054 3.084 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.838 4.240 4.524 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.085 3.745 2.861 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.200 2.579 5.307 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.686 2.311 3.645 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.011 0.612 5.341 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.688 0.245 3.766 1.00 0.00 H new ATOM 201 N TRP A 11 2.532 3.191 5.136 1.00 0.00 N ATOM 202 CA TRP A 11 3.298 3.435 6.378 1.00 0.00 C ATOM 203 C TRP A 11 3.642 4.923 6.485 1.00 0.00 C ATOM 204 O TRP A 11 3.118 5.745 5.759 1.00 0.00 O ATOM 205 CB TRP A 11 4.548 2.587 6.212 1.00 0.00 C ATOM 206 CG TRP A 11 5.238 2.989 4.965 1.00 0.00 C ATOM 207 CD1 TRP A 11 5.965 4.107 4.803 1.00 0.00 C ATOM 208 CD2 TRP A 11 5.254 2.293 3.705 1.00 0.00 C ATOM 209 NE1 TRP A 11 6.448 4.136 3.503 1.00 0.00 N ATOM 210 CE2 TRP A 11 6.031 3.029 2.787 1.00 0.00 C ATOM 211 CE3 TRP A 11 4.673 1.097 3.291 1.00 0.00 C ATOM 212 CZ2 TRP A 11 6.223 2.581 1.479 1.00 0.00 C ATOM 213 CZ3 TRP A 11 4.857 0.636 1.979 1.00 0.00 C ATOM 214 CH2 TRP A 11 5.634 1.377 1.072 1.00 0.00 C ATOM 0 H TRP A 11 3.077 3.248 4.276 1.00 0.00 H new ATOM 0 HA TRP A 11 2.751 3.178 7.285 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.210 2.719 7.068 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.284 1.530 6.173 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.144 4.858 5.559 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.035 4.879 3.124 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.077 0.521 3.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.820 3.157 0.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.400 -0.291 1.665 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.777 1.019 0.063 1.00 0.00 H new ATOM 225 N ARG A 12 4.513 5.275 7.380 1.00 0.00 N ATOM 226 CA ARG A 12 4.893 6.709 7.537 1.00 0.00 C ATOM 227 C ARG A 12 5.797 7.146 6.382 1.00 0.00 C ATOM 228 O ARG A 12 6.880 7.660 6.585 1.00 0.00 O ATOM 229 CB ARG A 12 5.648 6.774 8.866 1.00 0.00 C ATOM 230 CG ARG A 12 5.911 8.236 9.233 1.00 0.00 C ATOM 231 CD ARG A 12 6.971 8.303 10.335 1.00 0.00 C ATOM 232 NE ARG A 12 6.225 8.698 11.562 1.00 0.00 N ATOM 233 CZ ARG A 12 6.548 9.791 12.199 1.00 0.00 C ATOM 234 NH1 ARG A 12 7.748 9.931 12.689 1.00 0.00 N ATOM 235 NH2 ARG A 12 5.667 10.744 12.344 1.00 0.00 N ATOM 0 H ARG A 12 4.984 4.631 8.016 1.00 0.00 H new ATOM 0 HA ARG A 12 4.027 7.370 7.528 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.067 6.290 9.651 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.591 6.232 8.788 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.248 8.787 8.355 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.989 8.709 9.571 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.466 7.341 10.466 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.747 9.030 10.093 1.00 0.00 H new ATOM 0 HE ARG A 12 5.462 8.115 11.905 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.436 9.186 12.575 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.999 10.785 13.186 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.729 10.634 11.960 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.917 11.599 12.841 1.00 0.00 H new ATOM 249 N ARG A 13 5.361 6.946 5.168 1.00 0.00 N ATOM 250 CA ARG A 13 6.192 7.350 3.997 1.00 0.00 C ATOM 251 C ARG A 13 6.442 8.860 4.022 1.00 0.00 C ATOM 252 O ARG A 13 5.712 9.624 3.422 1.00 0.00 O ATOM 253 CB ARG A 13 5.360 6.962 2.773 1.00 0.00 C ATOM 254 CG ARG A 13 6.000 7.546 1.513 1.00 0.00 C ATOM 255 CD ARG A 13 5.103 8.650 0.950 1.00 0.00 C ATOM 256 NE ARG A 13 4.299 7.986 -0.113 1.00 0.00 N ATOM 257 CZ ARG A 13 3.151 7.439 0.184 1.00 0.00 C ATOM 258 NH1 ARG A 13 3.103 6.192 0.567 1.00 0.00 N ATOM 259 NH2 ARG A 13 2.054 8.139 0.096 1.00 0.00 N ATOM 0 H ARG A 13 4.464 6.520 4.936 1.00 0.00 H new ATOM 0 HA ARG A 13 7.170 6.868 3.996 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.298 5.877 2.692 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.341 7.333 2.881 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.986 7.947 1.746 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.142 6.763 0.768 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.462 9.072 1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.694 9.471 0.544 1.00 0.00 H new ATOM 0 HE ARG A 13 4.645 7.958 -1.072 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.962 5.646 0.634 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.207 5.764 0.799 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.093 9.113 -0.205 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.157 7.713 0.328 1.00 0.00 H new HETATM 273 N NH2 A 14 7.456 9.328 4.699 1.00 0.00 N TER 276 NH2 A 14