USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 153 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+ 176:sc= -1 (180deg=-1.19) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.645 10.463 -3.846 1.00 0.00 N ATOM 2 CA ILE A 1 -2.795 9.738 -2.547 1.00 0.00 C ATOM 3 C ILE A 1 -1.814 8.578 -2.480 1.00 0.00 C ATOM 4 O ILE A 1 -1.235 8.162 -3.464 1.00 0.00 O ATOM 5 CB ILE A 1 -4.265 9.252 -2.480 1.00 0.00 C ATOM 6 CG1 ILE A 1 -4.391 7.850 -1.851 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.866 9.191 -3.879 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.307 7.952 -0.326 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.365 11.211 -3.911 1.00 0.00 H new ATOM 0 H2 ILE A 1 -1.697 10.888 -3.899 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.769 9.794 -4.633 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.574 10.382 -1.696 1.00 0.00 H new ATOM 0 HB ILE A 1 -4.798 9.969 -1.856 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -5.338 7.395 -2.142 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.598 7.202 -2.225 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.899 8.848 -3.817 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -4.840 10.183 -4.330 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.290 8.498 -4.493 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.397 6.957 0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -3.349 8.387 -0.043 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.116 8.584 0.041 1.00 0.00 H new ATOM 22 N CYS A 2 -1.635 8.067 -1.310 1.00 0.00 N ATOM 23 CA CYS A 2 -0.695 6.926 -1.116 1.00 0.00 C ATOM 24 C CYS A 2 -1.435 5.598 -1.222 1.00 0.00 C ATOM 25 O CYS A 2 -2.639 5.521 -1.077 1.00 0.00 O ATOM 26 CB CYS A 2 -0.125 7.105 0.288 1.00 0.00 C ATOM 27 SG CYS A 2 0.868 5.655 0.720 1.00 0.00 S ATOM 0 H CYS A 2 -2.101 8.388 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 2 0.087 6.914 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.487 8.006 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.934 7.234 1.007 1.00 0.00 H new ATOM 32 N LEU A 3 -0.707 4.553 -1.475 1.00 0.00 N ATOM 33 CA LEU A 3 -1.331 3.208 -1.599 1.00 0.00 C ATOM 34 C LEU A 3 -1.836 2.732 -0.237 1.00 0.00 C ATOM 35 O LEU A 3 -1.067 2.411 0.648 1.00 0.00 O ATOM 36 CB LEU A 3 -0.203 2.308 -2.108 1.00 0.00 C ATOM 37 CG LEU A 3 -0.730 0.888 -2.325 1.00 0.00 C ATOM 38 CD1 LEU A 3 -0.906 0.201 -0.972 1.00 0.00 C ATOM 39 CD2 LEU A 3 -2.077 0.946 -3.050 1.00 0.00 C ATOM 0 H LEU A 3 0.305 4.571 -1.603 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.192 3.203 -2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.197 2.704 -3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.617 2.296 -1.390 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.020 0.324 -2.930 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.281 -0.811 -1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.054 0.158 -0.458 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.617 0.765 -0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.451 -0.066 -3.204 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.790 1.509 -2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.950 1.437 -4.015 1.00 0.00 H new ATOM 51 N LYS A 4 -3.127 2.672 -0.070 1.00 0.00 N ATOM 52 CA LYS A 4 -3.694 2.207 1.218 1.00 0.00 C ATOM 53 C LYS A 4 -4.809 1.209 0.942 1.00 0.00 C ATOM 54 O LYS A 4 -5.731 1.043 1.715 1.00 0.00 O ATOM 55 CB LYS A 4 -4.234 3.461 1.902 1.00 0.00 C ATOM 56 CG LYS A 4 -3.659 3.561 3.316 1.00 0.00 C ATOM 57 CD LYS A 4 -4.730 4.102 4.266 1.00 0.00 C ATOM 58 CE LYS A 4 -5.043 3.051 5.334 1.00 0.00 C ATOM 59 NZ LYS A 4 -6.502 3.193 5.596 1.00 0.00 N ATOM 0 H LYS A 4 -3.816 2.928 -0.778 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.958 1.706 1.848 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.965 4.346 1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.323 3.425 1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.321 2.581 3.653 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.789 4.217 3.321 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.383 5.022 4.737 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.633 4.350 3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.800 2.048 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.461 3.222 6.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.793 2.505 6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.702 4.156 5.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.031 3.018 4.718 1.00 0.00 H new ATOM 73 N LYS A 5 -4.717 0.547 -0.169 1.00 0.00 N ATOM 74 CA LYS A 5 -5.749 -0.452 -0.542 1.00 0.00 C ATOM 75 C LYS A 5 -5.128 -1.848 -0.641 1.00 0.00 C ATOM 76 O LYS A 5 -3.927 -2.009 -0.570 1.00 0.00 O ATOM 77 CB LYS A 5 -6.265 0.003 -1.907 1.00 0.00 C ATOM 78 CG LYS A 5 -5.127 -0.057 -2.927 1.00 0.00 C ATOM 79 CD LYS A 5 -4.985 1.303 -3.614 1.00 0.00 C ATOM 80 CE LYS A 5 -6.299 1.664 -4.309 1.00 0.00 C ATOM 81 NZ LYS A 5 -6.208 3.129 -4.566 1.00 0.00 N ATOM 0 H LYS A 5 -3.961 0.656 -0.845 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.548 -0.514 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.089 -0.635 -2.227 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.655 1.019 -1.840 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.194 -0.325 -2.431 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.329 -0.831 -3.667 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.727 2.067 -2.881 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.173 1.272 -4.341 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.420 1.107 -5.238 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.157 1.426 -3.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.074 3.452 -5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.100 3.634 -3.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.386 3.325 -5.173 1.00 0.00 H new ATOM 95 N TRP A 6 -5.940 -2.857 -0.801 1.00 0.00 N ATOM 96 CA TRP A 6 -5.401 -4.242 -0.904 1.00 0.00 C ATOM 97 C TRP A 6 -4.658 -4.618 0.379 1.00 0.00 C ATOM 98 O TRP A 6 -3.520 -4.236 0.577 1.00 0.00 O ATOM 99 CB TRP A 6 -4.444 -4.213 -2.097 1.00 0.00 C ATOM 100 CG TRP A 6 -5.132 -3.596 -3.273 1.00 0.00 C ATOM 101 CD1 TRP A 6 -6.470 -3.592 -3.475 1.00 0.00 C ATOM 102 CD2 TRP A 6 -4.544 -2.896 -4.408 1.00 0.00 C ATOM 103 NE1 TRP A 6 -6.740 -2.935 -4.662 1.00 0.00 N ATOM 104 CE2 TRP A 6 -5.586 -2.488 -5.274 1.00 0.00 C ATOM 105 CE3 TRP A 6 -3.222 -2.579 -4.767 1.00 0.00 C ATOM 106 CZ2 TRP A 6 -5.325 -1.791 -6.454 1.00 0.00 C ATOM 107 CZ3 TRP A 6 -2.955 -1.878 -5.954 1.00 0.00 C ATOM 108 CH2 TRP A 6 -4.005 -1.485 -6.796 1.00 0.00 C ATOM 0 H TRP A 6 -6.955 -2.781 -0.865 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.190 -4.982 -1.039 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.549 -3.643 -1.845 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.120 -5.225 -2.341 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.206 -4.030 -2.817 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.678 -2.798 -5.039 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.406 -2.877 -4.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.137 -1.490 -7.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.936 -1.640 -6.220 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.794 -0.946 -7.708 1.00 0.00 H new ATOM 119 N PRO A 7 -5.338 -5.358 1.208 1.00 0.00 N ATOM 120 CA PRO A 7 -4.755 -5.807 2.499 1.00 0.00 C ATOM 121 C PRO A 7 -3.641 -6.833 2.269 1.00 0.00 C ATOM 122 O PRO A 7 -2.996 -7.279 3.198 1.00 0.00 O ATOM 123 CB PRO A 7 -5.942 -6.438 3.224 1.00 0.00 C ATOM 124 CG PRO A 7 -6.884 -6.844 2.135 1.00 0.00 C ATOM 125 CD PRO A 7 -6.707 -5.845 1.021 1.00 0.00 C ATOM 0 HA PRO A 7 -4.296 -4.996 3.064 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.631 -7.297 3.818 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.410 -5.730 3.908 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.664 -7.854 1.789 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.913 -6.847 2.494 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.838 -6.308 0.043 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.433 -5.035 1.090 1.00 0.00 H new ATOM 133 N TRP A 8 -3.400 -7.207 1.040 1.00 0.00 N ATOM 134 CA TRP A 8 -2.320 -8.194 0.764 1.00 0.00 C ATOM 135 C TRP A 8 -1.318 -7.611 -0.233 1.00 0.00 C ATOM 136 O TRP A 8 -0.900 -8.269 -1.165 1.00 0.00 O ATOM 137 CB TRP A 8 -3.016 -9.413 0.163 1.00 0.00 C ATOM 138 CG TRP A 8 -3.789 -8.985 -1.034 1.00 0.00 C ATOM 139 CD1 TRP A 8 -5.010 -8.423 -0.991 1.00 0.00 C ATOM 140 CD2 TRP A 8 -3.420 -9.064 -2.441 1.00 0.00 C ATOM 141 NE1 TRP A 8 -5.425 -8.148 -2.282 1.00 0.00 N ATOM 142 CE2 TRP A 8 -4.475 -8.527 -3.212 1.00 0.00 C ATOM 143 CE3 TRP A 8 -2.282 -9.546 -3.114 1.00 0.00 C ATOM 144 CZ2 TRP A 8 -4.407 -8.468 -4.604 1.00 0.00 C ATOM 145 CZ3 TRP A 8 -2.209 -9.488 -4.515 1.00 0.00 C ATOM 146 CH2 TRP A 8 -3.270 -8.950 -5.259 1.00 0.00 C ATOM 0 H TRP A 8 -3.904 -6.872 0.219 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.768 -8.452 1.668 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.281 -10.169 -0.113 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.680 -9.868 0.898 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.575 -8.219 -0.094 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.320 -7.719 -2.518 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.461 -9.963 -2.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.227 -8.053 -5.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.331 -9.860 -5.023 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -3.208 -8.908 -6.336 1.00 0.00 H new ATOM 157 N TRP A 9 -0.938 -6.379 -0.049 1.00 0.00 N ATOM 158 CA TRP A 9 0.027 -5.747 -0.986 1.00 0.00 C ATOM 159 C TRP A 9 1.462 -6.000 -0.512 1.00 0.00 C ATOM 160 O TRP A 9 1.761 -5.863 0.658 1.00 0.00 O ATOM 161 CB TRP A 9 -0.318 -4.263 -0.921 1.00 0.00 C ATOM 162 CG TRP A 9 0.309 -3.546 -2.069 1.00 0.00 C ATOM 163 CD1 TRP A 9 1.150 -2.491 -1.976 1.00 0.00 C ATOM 164 CD2 TRP A 9 0.144 -3.816 -3.482 1.00 0.00 C ATOM 165 NE1 TRP A 9 1.516 -2.101 -3.254 1.00 0.00 N ATOM 166 CE2 TRP A 9 0.918 -2.891 -4.218 1.00 0.00 C ATOM 167 CE3 TRP A 9 -0.598 -4.772 -4.184 1.00 0.00 C ATOM 168 CZ2 TRP A 9 0.953 -2.917 -5.612 1.00 0.00 C ATOM 169 CZ3 TRP A 9 -0.569 -4.806 -5.587 1.00 0.00 C ATOM 170 CH2 TRP A 9 0.205 -3.878 -6.300 1.00 0.00 C ATOM 0 H TRP A 9 -1.256 -5.781 0.713 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.036 -6.142 -2.000 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.400 -4.131 -0.945 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.034 -3.840 0.020 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.481 -2.029 -1.058 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.148 -1.327 -3.458 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.197 -5.489 -3.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.552 -2.201 -6.155 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.144 -5.549 -6.119 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.223 -3.906 -7.379 1.00 0.00 H new ATOM 181 N PRO A 10 2.303 -6.368 -1.440 1.00 0.00 N ATOM 182 CA PRO A 10 3.723 -6.653 -1.116 1.00 0.00 C ATOM 183 C PRO A 10 4.474 -5.357 -0.795 1.00 0.00 C ATOM 184 O PRO A 10 5.024 -5.197 0.276 1.00 0.00 O ATOM 185 CB PRO A 10 4.259 -7.296 -2.392 1.00 0.00 C ATOM 186 CG PRO A 10 3.368 -6.793 -3.483 1.00 0.00 C ATOM 187 CD PRO A 10 2.014 -6.551 -2.867 1.00 0.00 C ATOM 0 HA PRO A 10 3.842 -7.292 -0.241 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.297 -7.015 -2.569 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.229 -8.384 -2.328 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.766 -5.874 -3.914 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.300 -7.521 -4.292 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.533 -5.671 -3.293 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.343 -7.393 -3.034 1.00 0.00 H new ATOM 195 N TRP A 11 4.499 -4.430 -1.713 1.00 0.00 N ATOM 196 CA TRP A 11 5.214 -3.146 -1.455 1.00 0.00 C ATOM 197 C TRP A 11 4.340 -2.220 -0.623 1.00 0.00 C ATOM 198 O TRP A 11 3.280 -2.587 -0.159 1.00 0.00 O ATOM 199 CB TRP A 11 5.474 -2.529 -2.832 1.00 0.00 C ATOM 200 CG TRP A 11 5.872 -3.596 -3.803 1.00 0.00 C ATOM 201 CD1 TRP A 11 6.936 -4.413 -3.653 1.00 0.00 C ATOM 202 CD2 TRP A 11 5.238 -3.972 -5.060 1.00 0.00 C ATOM 203 NE1 TRP A 11 6.998 -5.271 -4.737 1.00 0.00 N ATOM 204 CE2 TRP A 11 5.973 -5.038 -5.633 1.00 0.00 C ATOM 205 CE3 TRP A 11 4.109 -3.499 -5.752 1.00 0.00 C ATOM 206 CZ2 TRP A 11 5.601 -5.613 -6.847 1.00 0.00 C ATOM 207 CZ3 TRP A 11 3.732 -4.075 -6.977 1.00 0.00 C ATOM 208 CH2 TRP A 11 4.477 -5.130 -7.522 1.00 0.00 C ATOM 0 H TRP A 11 4.057 -4.505 -2.629 1.00 0.00 H new ATOM 0 HA TRP A 11 6.141 -3.305 -0.904 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.578 -2.019 -3.186 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.261 -1.778 -2.761 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.626 -4.399 -2.823 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.713 -5.988 -4.859 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.528 -2.688 -5.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.177 -6.426 -7.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.864 -3.703 -7.501 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.182 -5.569 -8.463 1.00 0.00 H new ATOM 219 N ARG A 12 4.791 -1.023 -0.434 1.00 0.00 N ATOM 220 CA ARG A 12 4.007 -0.043 0.370 1.00 0.00 C ATOM 221 C ARG A 12 4.784 1.274 0.509 1.00 0.00 C ATOM 222 O ARG A 12 4.955 1.997 -0.452 1.00 0.00 O ATOM 223 CB ARG A 12 3.809 -0.719 1.729 1.00 0.00 C ATOM 224 CG ARG A 12 5.138 -1.307 2.205 1.00 0.00 C ATOM 225 CD ARG A 12 5.279 -1.096 3.713 1.00 0.00 C ATOM 226 NE ARG A 12 5.563 -2.451 4.265 1.00 0.00 N ATOM 227 CZ ARG A 12 6.715 -3.018 4.038 1.00 0.00 C ATOM 228 NH1 ARG A 12 7.773 -2.631 4.697 1.00 0.00 N ATOM 229 NH2 ARG A 12 6.810 -3.974 3.155 1.00 0.00 N ATOM 0 H ARG A 12 5.675 -0.671 -0.802 1.00 0.00 H new ATOM 0 HA ARG A 12 3.054 0.212 -0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.438 0.004 2.456 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.059 -1.506 1.650 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.182 -2.371 1.970 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.967 -0.831 1.681 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.086 -0.400 3.941 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.367 -0.678 4.140 1.00 0.00 H new ATOM 0 HE ARG A 12 4.857 -2.934 4.820 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.698 -1.885 5.389 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.674 -3.074 4.520 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.983 -4.278 2.642 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.712 -4.417 2.978 1.00 0.00 H new ATOM 243 N ARG A 13 5.242 1.602 1.695 1.00 0.00 N ATOM 244 CA ARG A 13 5.993 2.876 1.896 1.00 0.00 C ATOM 245 C ARG A 13 5.009 4.031 1.912 1.00 0.00 C ATOM 246 O ARG A 13 5.032 4.916 1.079 1.00 0.00 O ATOM 247 CB ARG A 13 6.980 2.998 0.730 1.00 0.00 C ATOM 248 CG ARG A 13 7.568 1.623 0.404 1.00 0.00 C ATOM 249 CD ARG A 13 9.043 1.773 0.028 1.00 0.00 C ATOM 250 NE ARG A 13 9.781 1.658 1.316 1.00 0.00 N ATOM 251 CZ ARG A 13 10.820 2.415 1.543 1.00 0.00 C ATOM 252 NH1 ARG A 13 10.659 3.686 1.796 1.00 0.00 N ATOM 253 NH2 ARG A 13 12.020 1.901 1.517 1.00 0.00 N ATOM 0 H ARG A 13 5.125 1.036 2.535 1.00 0.00 H new ATOM 0 HA ARG A 13 6.535 2.890 2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.474 3.405 -0.146 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.779 3.693 0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.467 0.960 1.263 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.017 1.166 -0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.352 0.999 -0.675 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.233 2.733 -0.452 1.00 0.00 H new ATOM 0 HE ARG A 13 9.475 0.988 2.021 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.721 4.087 1.816 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.471 4.278 1.973 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.145 0.908 1.319 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.832 2.492 1.694 1.00 0.00 H new ATOM 267 N CYS A 14 4.141 4.007 2.871 1.00 0.00 N ATOM 268 CA CYS A 14 3.122 5.072 3.000 1.00 0.00 C ATOM 269 C CYS A 14 3.468 5.982 4.174 1.00 0.00 C ATOM 270 O CYS A 14 4.592 6.418 4.331 1.00 0.00 O ATOM 271 CB CYS A 14 1.815 4.319 3.255 1.00 0.00 C ATOM 272 SG CYS A 14 0.425 5.309 2.659 1.00 0.00 S ATOM 0 H CYS A 14 4.093 3.281 3.585 1.00 0.00 H new ATOM 0 HA CYS A 14 3.059 5.710 2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.833 3.355 2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.701 4.116 4.320 1.00 0.00 H new ATOM 277 N LYS A 15 2.505 6.271 4.988 1.00 0.00 N ATOM 278 CA LYS A 15 2.735 7.156 6.162 1.00 0.00 C ATOM 279 C LYS A 15 4.100 6.868 6.794 1.00 0.00 C ATOM 280 O LYS A 15 4.840 7.774 7.120 1.00 0.00 O ATOM 281 CB LYS A 15 1.610 6.815 7.140 1.00 0.00 C ATOM 282 CG LYS A 15 1.772 7.645 8.415 1.00 0.00 C ATOM 283 CD LYS A 15 2.617 6.866 9.427 1.00 0.00 C ATOM 284 CE LYS A 15 1.910 6.859 10.784 1.00 0.00 C ATOM 285 NZ LYS A 15 3.008 6.905 11.789 1.00 0.00 N ATOM 0 H LYS A 15 1.549 5.928 4.893 1.00 0.00 H new ATOM 0 HA LYS A 15 2.734 8.210 5.886 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.642 7.018 6.682 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.632 5.752 7.380 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.249 8.597 8.184 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.795 7.873 8.840 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.770 5.844 9.079 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.603 7.322 9.521 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.244 7.716 10.887 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.299 5.964 10.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.602 6.903 12.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.622 6.074 11.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.568 7.771 11.652 1.00 0.00 H new HETATM 299 N NH2 A 16 4.468 5.629 6.981 1.00 0.00 N TER 302 NH2 A 16