USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 192 hydrogens (0 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 Set 1.1: A 15 CYS SG : rot 174:sc= 0.243 USER MOD Set 1.2: A 18 CYS SG : rot -98:sc= -0.0401 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.294 K(o=-2.9,f=-7.4) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.44! C(o=-2.9!,f=-6.1!) USER MOD Set 2.1: A 24 THR OG1 : rot 114:sc= 0.014 USER MOD Set 2.2: A 26 SER OG : rot 180:sc=2.51e-05 USER MOD Set 2.3: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0295) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 CYS SG : rot -46:sc= 0.971 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -6.196 -8.029 -13.063 1.00 0.00 N ATOM 129 CA PRO A 12 -6.682 -6.946 -13.922 1.00 0.00 C ATOM 130 C PRO A 12 -5.844 -5.679 -13.788 1.00 0.00 C ATOM 131 O PRO A 12 -5.961 -4.757 -14.596 1.00 0.00 O ATOM 132 CB PRO A 12 -8.105 -6.701 -13.414 1.00 0.00 C ATOM 133 CG PRO A 12 -8.087 -7.165 -11.999 1.00 0.00 C ATOM 134 CD PRO A 12 -7.119 -8.315 -11.952 1.00 0.00 C ATOM 0 HA PRO A 12 -6.631 -7.210 -14.978 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.373 -5.647 -13.482 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.836 -7.255 -14.003 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.774 -6.364 -11.330 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.081 -7.478 -11.678 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.596 -8.361 -10.997 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.624 -9.271 -12.085 1.00 0.00 H new ATOM 142 N TYR A 13 -4.999 -5.640 -12.764 1.00 0.00 N ATOM 143 CA TYR A 13 -4.143 -4.485 -12.523 1.00 0.00 C ATOM 144 C TYR A 13 -2.686 -4.910 -12.365 1.00 0.00 C ATOM 145 O TYR A 13 -2.291 -5.429 -11.321 1.00 0.00 O ATOM 146 CB TYR A 13 -4.605 -3.732 -11.275 1.00 0.00 C ATOM 147 CG TYR A 13 -6.065 -3.339 -11.310 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.490 -2.234 -12.036 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.019 -4.075 -10.618 1.00 0.00 C ATOM 150 CE1 TYR A 13 -7.823 -1.871 -12.070 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.354 -3.721 -10.648 1.00 0.00 C ATOM 152 CZ TYR A 13 -8.751 -2.618 -11.375 1.00 0.00 C ATOM 153 OH TYR A 13 -10.079 -2.261 -11.408 1.00 0.00 O ATOM 0 H TYR A 13 -4.889 -6.395 -12.087 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.218 -3.823 -13.386 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.426 -4.355 -10.398 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.998 -2.834 -11.157 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.766 -1.648 -12.583 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.712 -4.939 -10.047 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.136 -1.007 -12.638 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.083 -4.305 -10.105 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.601 -2.891 -10.868 1.00 0.00 H new ATOM 163 N GLU A 14 -1.894 -4.685 -13.408 1.00 0.00 N ATOM 164 CA GLU A 14 -0.481 -5.045 -13.385 1.00 0.00 C ATOM 165 C GLU A 14 0.393 -3.839 -13.716 1.00 0.00 C ATOM 166 O GLU A 14 0.359 -3.321 -14.832 1.00 0.00 O ATOM 167 CB GLU A 14 -0.204 -6.178 -14.376 1.00 0.00 C ATOM 168 CG GLU A 14 -0.559 -7.555 -13.842 1.00 0.00 C ATOM 169 CD GLU A 14 -0.343 -8.652 -14.867 1.00 0.00 C ATOM 170 OE1 GLU A 14 0.474 -8.450 -15.789 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.992 -9.712 -14.746 1.00 0.00 O ATOM 0 H GLU A 14 -2.206 -4.256 -14.279 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.235 -5.385 -12.379 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.769 -5.996 -15.290 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.852 -6.163 -14.645 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.044 -7.765 -12.959 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.602 -7.560 -13.525 1.00 0.00 H new ATOM 178 N CYS A 15 1.176 -3.397 -12.737 1.00 0.00 N ATOM 179 CA CYS A 15 2.060 -2.252 -12.922 1.00 0.00 C ATOM 180 C CYS A 15 3.166 -2.574 -13.923 1.00 0.00 C ATOM 181 O CYS A 15 3.722 -3.673 -13.916 1.00 0.00 O ATOM 182 CB CYS A 15 2.673 -1.834 -11.584 1.00 0.00 C ATOM 183 SG CYS A 15 3.953 -0.545 -11.724 1.00 0.00 S ATOM 0 H CYS A 15 1.216 -3.815 -11.807 1.00 0.00 H new ATOM 0 HA CYS A 15 1.467 -1.427 -13.316 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.879 -1.474 -10.930 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.107 -2.712 -11.105 1.00 0.00 H new ATOM 0 HG CYS A 15 4.315 -0.162 -10.536 1.00 0.00 H new ATOM 188 N ILE A 16 3.479 -1.609 -14.781 1.00 0.00 N ATOM 189 CA ILE A 16 4.519 -1.789 -15.786 1.00 0.00 C ATOM 190 C ILE A 16 5.793 -1.046 -15.398 1.00 0.00 C ATOM 191 O ILE A 16 6.858 -1.284 -15.966 1.00 0.00 O ATOM 192 CB ILE A 16 4.054 -1.301 -17.171 1.00 0.00 C ATOM 193 CG1 ILE A 16 5.107 -1.628 -18.231 1.00 0.00 C ATOM 194 CG2 ILE A 16 3.774 0.194 -17.138 1.00 0.00 C ATOM 195 CD1 ILE A 16 4.556 -1.665 -19.639 1.00 0.00 C ATOM 0 H ILE A 16 3.027 -0.695 -14.800 1.00 0.00 H new ATOM 0 HA ILE A 16 4.727 -2.858 -15.838 1.00 0.00 H new ATOM 0 HB ILE A 16 3.131 -1.819 -17.432 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.904 -0.886 -18.181 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.556 -2.594 -18.000 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.446 0.525 -18.124 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.992 0.402 -16.407 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.682 0.728 -16.860 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.358 -1.903 -20.338 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.779 -2.427 -19.706 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.133 -0.692 -19.890 1.00 0.00 H new ATOM 207 N GLU A 17 5.674 -0.146 -14.427 1.00 0.00 N ATOM 208 CA GLU A 17 6.817 0.631 -13.963 1.00 0.00 C ATOM 209 C GLU A 17 7.893 -0.279 -13.379 1.00 0.00 C ATOM 210 O GLU A 17 9.080 -0.119 -13.664 1.00 0.00 O ATOM 211 CB GLU A 17 6.375 1.655 -12.915 1.00 0.00 C ATOM 212 CG GLU A 17 5.186 2.496 -13.350 1.00 0.00 C ATOM 213 CD GLU A 17 5.536 3.473 -14.456 1.00 0.00 C ATOM 214 OE1 GLU A 17 6.713 3.883 -14.536 1.00 0.00 O ATOM 215 OE2 GLU A 17 4.632 3.827 -15.241 1.00 0.00 O ATOM 0 H GLU A 17 4.799 0.063 -13.947 1.00 0.00 H new ATOM 0 HA GLU A 17 7.237 1.158 -14.820 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.122 1.132 -11.993 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.212 2.315 -12.688 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.386 1.839 -13.691 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.802 3.047 -12.492 1.00 0.00 H new ATOM 222 N CYS A 18 7.469 -1.235 -12.559 1.00 0.00 N ATOM 223 CA CYS A 18 8.395 -2.171 -11.932 1.00 0.00 C ATOM 224 C CYS A 18 8.015 -3.613 -12.259 1.00 0.00 C ATOM 225 O CYS A 18 8.870 -4.429 -12.601 1.00 0.00 O ATOM 226 CB CYS A 18 8.410 -1.968 -10.416 1.00 0.00 C ATOM 227 SG CYS A 18 6.781 -2.162 -9.623 1.00 0.00 S ATOM 0 H CYS A 18 6.490 -1.382 -12.313 1.00 0.00 H new ATOM 0 HA CYS A 18 9.392 -1.977 -12.328 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.105 -2.680 -9.972 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.792 -0.971 -10.198 1.00 0.00 H new ATOM 0 HG CYS A 18 6.247 -0.991 -9.436 1.00 0.00 H new ATOM 232 N GLY A 19 6.725 -3.918 -12.152 1.00 0.00 N ATOM 233 CA GLY A 19 6.254 -5.260 -12.440 1.00 0.00 C ATOM 234 C GLY A 19 5.566 -5.901 -11.251 1.00 0.00 C ATOM 235 O GLY A 19 5.990 -6.952 -10.771 1.00 0.00 O ATOM 0 H GLY A 19 5.998 -3.260 -11.871 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.562 -5.226 -13.281 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.097 -5.880 -12.746 1.00 0.00 H new ATOM 239 N LYS A 20 4.502 -5.265 -10.772 1.00 0.00 N ATOM 240 CA LYS A 20 3.753 -5.778 -9.631 1.00 0.00 C ATOM 241 C LYS A 20 2.286 -5.986 -9.992 1.00 0.00 C ATOM 242 O LYS A 20 1.760 -5.333 -10.893 1.00 0.00 O ATOM 243 CB LYS A 20 3.867 -4.816 -8.446 1.00 0.00 C ATOM 244 CG LYS A 20 3.575 -5.467 -7.105 1.00 0.00 C ATOM 245 CD LYS A 20 4.719 -6.360 -6.658 1.00 0.00 C ATOM 246 CE LYS A 20 4.572 -6.767 -5.199 1.00 0.00 C ATOM 247 NZ LYS A 20 4.927 -5.655 -4.275 1.00 0.00 N ATOM 0 H LYS A 20 4.139 -4.393 -11.157 1.00 0.00 H new ATOM 0 HA LYS A 20 4.180 -6.741 -9.351 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.872 -4.396 -8.425 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.177 -3.985 -8.595 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.400 -4.695 -6.355 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.660 -6.055 -7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.752 -7.252 -7.284 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.665 -5.838 -6.797 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.545 -7.081 -5.011 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.211 -7.626 -4.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.913 -6.001 -3.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.879 -5.304 -4.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.238 -4.883 -4.380 1.00 0.00 H new ATOM 261 N ALA A 21 1.630 -6.898 -9.282 1.00 0.00 N ATOM 262 CA ALA A 21 0.222 -7.188 -9.526 1.00 0.00 C ATOM 263 C ALA A 21 -0.628 -6.846 -8.308 1.00 0.00 C ATOM 264 O ALA A 21 -0.300 -7.225 -7.183 1.00 0.00 O ATOM 265 CB ALA A 21 0.043 -8.651 -9.903 1.00 0.00 C ATOM 0 H ALA A 21 2.051 -7.449 -8.533 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.113 -6.566 -10.356 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.013 -8.854 -10.082 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.613 -8.866 -10.807 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.401 -9.283 -9.090 1.00 0.00 H new ATOM 271 N PHE A 22 -1.722 -6.127 -8.538 1.00 0.00 N ATOM 272 CA PHE A 22 -2.619 -5.732 -7.458 1.00 0.00 C ATOM 273 C PHE A 22 -4.030 -6.256 -7.705 1.00 0.00 C ATOM 274 O PHE A 22 -4.400 -6.569 -8.836 1.00 0.00 O ATOM 275 CB PHE A 22 -2.645 -4.209 -7.320 1.00 0.00 C ATOM 276 CG PHE A 22 -1.314 -3.617 -6.952 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.952 -3.464 -5.624 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.425 -3.214 -7.935 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.272 -2.921 -5.282 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.801 -2.670 -7.600 1.00 0.00 C ATOM 281 CZ PHE A 22 1.149 -2.522 -6.272 1.00 0.00 C ATOM 0 H PHE A 22 -2.009 -5.806 -9.463 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.246 -6.167 -6.531 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.980 -3.773 -8.261 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.378 -3.933 -6.562 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.635 -3.773 -4.846 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.693 -3.326 -8.975 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.542 -2.809 -4.242 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.486 -2.361 -8.376 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.105 -2.095 -6.008 1.00 0.00 H new ATOM 291 N LYS A 23 -4.815 -6.349 -6.637 1.00 0.00 N ATOM 292 CA LYS A 23 -6.187 -6.834 -6.734 1.00 0.00 C ATOM 293 C LYS A 23 -7.116 -5.739 -7.249 1.00 0.00 C ATOM 294 O LYS A 23 -7.907 -5.961 -8.166 1.00 0.00 O ATOM 295 CB LYS A 23 -6.673 -7.330 -5.371 1.00 0.00 C ATOM 296 CG LYS A 23 -8.103 -7.842 -5.384 1.00 0.00 C ATOM 297 CD LYS A 23 -8.167 -9.305 -5.790 1.00 0.00 C ATOM 298 CE LYS A 23 -9.534 -9.905 -5.498 1.00 0.00 C ATOM 299 NZ LYS A 23 -9.792 -11.122 -6.317 1.00 0.00 N ATOM 0 H LYS A 23 -4.524 -6.095 -5.693 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.203 -7.663 -7.442 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.014 -8.127 -5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.593 -6.518 -4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.544 -7.718 -4.395 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.698 -7.245 -6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.947 -9.399 -6.853 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.400 -9.866 -5.255 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.601 -10.158 -4.440 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.307 -9.162 -5.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.733 -11.501 -6.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.753 -10.876 -7.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.070 -11.841 -6.108 1.00 0.00 H new ATOM 313 N THR A 24 -7.013 -4.554 -6.654 1.00 0.00 N ATOM 314 CA THR A 24 -7.843 -3.424 -7.052 1.00 0.00 C ATOM 315 C THR A 24 -6.994 -2.284 -7.601 1.00 0.00 C ATOM 316 O THR A 24 -5.789 -2.220 -7.356 1.00 0.00 O ATOM 317 CB THR A 24 -8.684 -2.901 -5.872 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.847 -2.694 -4.728 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.795 -3.880 -5.523 1.00 0.00 C ATOM 0 H THR A 24 -6.363 -4.353 -5.895 1.00 0.00 H new ATOM 0 HA THR A 24 -8.512 -3.784 -7.834 1.00 0.00 H new ATOM 0 HB THR A 24 -9.136 -1.954 -6.168 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.809 -1.737 -4.519 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.375 -3.489 -4.687 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.447 -4.013 -6.386 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.360 -4.840 -5.245 1.00 0.00 H new ATOM 327 N LYS A 25 -7.628 -1.385 -8.345 1.00 0.00 N ATOM 328 CA LYS A 25 -6.932 -0.244 -8.928 1.00 0.00 C ATOM 329 C LYS A 25 -6.416 0.692 -7.840 1.00 0.00 C ATOM 330 O LYS A 25 -5.248 1.079 -7.844 1.00 0.00 O ATOM 331 CB LYS A 25 -7.862 0.518 -9.874 1.00 0.00 C ATOM 332 CG LYS A 25 -7.129 1.265 -10.976 1.00 0.00 C ATOM 333 CD LYS A 25 -7.997 2.355 -11.583 1.00 0.00 C ATOM 334 CE LYS A 25 -8.836 1.823 -12.735 1.00 0.00 C ATOM 335 NZ LYS A 25 -10.119 2.565 -12.876 1.00 0.00 N ATOM 0 H LYS A 25 -8.625 -1.424 -8.559 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.079 -0.620 -9.493 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.562 -0.185 -10.326 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.453 1.228 -9.295 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.217 1.706 -10.573 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.827 0.564 -11.754 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.651 2.770 -10.816 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.365 3.169 -11.937 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.269 1.899 -13.663 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.044 0.765 -12.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.662 2.172 -13.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.672 2.472 -12.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.921 3.570 -13.055 1.00 0.00 H new ATOM 349 N SER A 26 -7.295 1.052 -6.910 1.00 0.00 N ATOM 350 CA SER A 26 -6.929 1.945 -5.817 1.00 0.00 C ATOM 351 C SER A 26 -5.501 1.676 -5.350 1.00 0.00 C ATOM 352 O SER A 26 -4.752 2.602 -5.041 1.00 0.00 O ATOM 353 CB SER A 26 -7.900 1.779 -4.647 1.00 0.00 C ATOM 354 OG SER A 26 -7.705 0.537 -3.995 1.00 0.00 O ATOM 0 H SER A 26 -8.266 0.739 -6.892 1.00 0.00 H new ATOM 0 HA SER A 26 -6.986 2.970 -6.184 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.760 2.593 -3.936 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.926 1.846 -5.009 1.00 0.00 H new ATOM 0 HG SER A 26 -8.337 0.456 -3.250 1.00 0.00 H new ATOM 360 N SER A 27 -5.133 0.400 -5.301 1.00 0.00 N ATOM 361 CA SER A 27 -3.797 0.006 -4.869 1.00 0.00 C ATOM 362 C SER A 27 -2.771 0.269 -5.966 1.00 0.00 C ATOM 363 O SER A 27 -1.679 0.777 -5.704 1.00 0.00 O ATOM 364 CB SER A 27 -3.779 -1.474 -4.482 1.00 0.00 C ATOM 365 OG SER A 27 -4.714 -1.744 -3.452 1.00 0.00 O ATOM 0 H SER A 27 -5.741 -0.379 -5.555 1.00 0.00 H new ATOM 0 HA SER A 27 -3.533 0.605 -3.998 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.009 -2.084 -5.355 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.779 -1.755 -4.152 1.00 0.00 H new ATOM 0 HG SER A 27 -4.684 -2.697 -3.224 1.00 0.00 H new ATOM 371 N LEU A 28 -3.128 -0.079 -7.197 1.00 0.00 N ATOM 372 CA LEU A 28 -2.239 0.119 -8.337 1.00 0.00 C ATOM 373 C LEU A 28 -1.913 1.597 -8.523 1.00 0.00 C ATOM 374 O LEU A 28 -0.795 1.954 -8.894 1.00 0.00 O ATOM 375 CB LEU A 28 -2.878 -0.439 -9.610 1.00 0.00 C ATOM 376 CG LEU A 28 -2.257 0.020 -10.930 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.932 -0.687 -11.170 1.00 0.00 C ATOM 378 CD2 LEU A 28 -3.214 -0.229 -12.086 1.00 0.00 C ATOM 0 H LEU A 28 -4.027 -0.500 -7.432 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.310 -0.416 -8.140 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.832 -1.527 -9.569 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.933 -0.165 -9.613 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.068 1.092 -10.867 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.504 -0.348 -12.114 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.244 -0.457 -10.356 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.096 -1.764 -11.212 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.755 0.104 -13.017 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.436 -1.294 -12.152 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.138 0.325 -11.919 1.00 0.00 H new ATOM 390 N ILE A 29 -2.896 2.452 -8.262 1.00 0.00 N ATOM 391 CA ILE A 29 -2.713 3.891 -8.397 1.00 0.00 C ATOM 392 C ILE A 29 -1.791 4.433 -7.310 1.00 0.00 C ATOM 393 O ILE A 29 -0.765 5.049 -7.602 1.00 0.00 O ATOM 394 CB ILE A 29 -4.058 4.639 -8.334 1.00 0.00 C ATOM 395 CG1 ILE A 29 -4.998 4.136 -9.431 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.837 6.139 -8.464 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.432 4.582 -9.249 1.00 0.00 C ATOM 0 H ILE A 29 -3.828 2.172 -7.956 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.258 4.060 -9.373 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.521 4.443 -7.367 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.637 4.488 -10.397 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.965 3.047 -9.455 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.797 6.654 -8.418 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.200 6.485 -7.650 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.356 6.355 -9.418 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.041 4.189 -10.063 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.811 4.208 -8.298 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.478 5.671 -9.255 1.00 0.00 H new ATOM 409 N CYS A 30 -2.162 4.198 -6.056 1.00 0.00 N ATOM 410 CA CYS A 30 -1.368 4.661 -4.924 1.00 0.00 C ATOM 411 C CYS A 30 0.070 4.163 -5.029 1.00 0.00 C ATOM 412 O CYS A 30 0.972 4.698 -4.383 1.00 0.00 O ATOM 413 CB CYS A 30 -1.990 4.187 -3.610 1.00 0.00 C ATOM 414 SG CYS A 30 -1.471 2.531 -3.102 1.00 0.00 S ATOM 0 H CYS A 30 -3.008 3.690 -5.798 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.358 5.751 -4.940 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.732 4.895 -2.822 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.075 4.202 -3.708 1.00 0.00 H new ATOM 0 HG CYS A 30 -1.527 1.727 -4.122 1.00 0.00 H new ATOM 420 N HIS A 31 0.277 3.134 -5.845 1.00 0.00 N ATOM 421 CA HIS A 31 1.605 2.562 -6.033 1.00 0.00 C ATOM 422 C HIS A 31 2.321 3.225 -7.206 1.00 0.00 C ATOM 423 O HIS A 31 3.400 3.795 -7.045 1.00 0.00 O ATOM 424 CB HIS A 31 1.506 1.055 -6.267 1.00 0.00 C ATOM 425 CG HIS A 31 2.708 0.474 -6.947 1.00 0.00 C ATOM 426 ND1 HIS A 31 3.856 0.117 -6.272 1.00 0.00 N ATOM 427 CD2 HIS A 31 2.935 0.187 -8.251 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.738 -0.362 -7.131 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.204 -0.331 -8.338 1.00 0.00 N ATOM 0 H HIS A 31 -0.458 2.679 -6.386 1.00 0.00 H new ATOM 0 HA HIS A 31 2.183 2.744 -5.127 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.364 0.555 -5.309 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.622 0.846 -6.869 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.002 0.208 -5.267 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.247 0.337 -9.070 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.728 -0.718 -6.887 1.00 0.00 H new ATOM 437 N ARG A 32 1.713 3.147 -8.385 1.00 0.00 N ATOM 438 CA ARG A 32 2.293 3.738 -9.585 1.00 0.00 C ATOM 439 C ARG A 32 2.801 5.149 -9.305 1.00 0.00 C ATOM 440 O ARG A 32 3.976 5.450 -9.514 1.00 0.00 O ATOM 441 CB ARG A 32 1.261 3.770 -10.713 1.00 0.00 C ATOM 442 CG ARG A 32 1.047 2.422 -11.382 1.00 0.00 C ATOM 443 CD ARG A 32 0.542 2.581 -12.807 1.00 0.00 C ATOM 444 NE ARG A 32 -0.857 2.998 -12.849 1.00 0.00 N ATOM 445 CZ ARG A 32 -1.445 3.491 -13.933 1.00 0.00 C ATOM 446 NH1 ARG A 32 -0.759 3.627 -15.060 1.00 0.00 N ATOM 447 NH2 ARG A 32 -2.722 3.849 -13.892 1.00 0.00 N ATOM 0 H ARG A 32 0.819 2.680 -8.535 1.00 0.00 H new ATOM 0 HA ARG A 32 3.137 3.121 -9.892 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.310 4.123 -10.314 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.579 4.493 -11.465 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.984 1.864 -11.387 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.331 1.837 -10.804 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.155 3.316 -13.329 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.655 1.636 -13.339 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.413 2.906 -11.999 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.223 3.353 -15.096 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.213 4.006 -15.891 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.253 3.746 -13.027 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.173 4.228 -14.725 1.00 0.00 H new ATOM 461 N ARG A 33 1.906 6.011 -8.831 1.00 0.00 N ATOM 462 CA ARG A 33 2.263 7.391 -8.524 1.00 0.00 C ATOM 463 C ARG A 33 3.558 7.451 -7.719 1.00 0.00 C ATOM 464 O ARG A 33 4.420 8.293 -7.974 1.00 0.00 O ATOM 465 CB ARG A 33 1.135 8.071 -7.746 1.00 0.00 C ATOM 466 CG ARG A 33 1.157 7.773 -6.256 1.00 0.00 C ATOM 467 CD ARG A 33 0.047 8.511 -5.524 1.00 0.00 C ATOM 468 NE ARG A 33 0.476 9.830 -5.066 1.00 0.00 N ATOM 469 CZ ARG A 33 -0.275 10.628 -4.315 1.00 0.00 C ATOM 470 NH1 ARG A 33 -1.487 10.242 -3.940 1.00 0.00 N ATOM 471 NH2 ARG A 33 0.185 11.813 -3.938 1.00 0.00 N ATOM 0 H ARG A 33 0.929 5.778 -8.652 1.00 0.00 H new ATOM 0 HA ARG A 33 2.415 7.919 -9.466 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.202 9.149 -7.893 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.177 7.752 -8.158 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.049 6.700 -6.097 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.123 8.061 -5.840 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.813 8.619 -6.184 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.280 7.919 -4.669 1.00 0.00 H new ATOM 0 HE ARG A 33 1.403 10.156 -5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.844 9.331 -4.228 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.062 10.856 -3.363 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.117 12.113 -4.225 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.393 12.425 -3.361 1.00 0.00 H new ATOM 485 N SER A 34 3.688 6.554 -6.748 1.00 0.00 N ATOM 486 CA SER A 34 4.875 6.508 -5.903 1.00 0.00 C ATOM 487 C SER A 34 6.145 6.544 -6.748 1.00 0.00 C ATOM 488 O SER A 34 7.031 7.369 -6.522 1.00 0.00 O ATOM 489 CB SER A 34 4.862 5.247 -5.036 1.00 0.00 C ATOM 490 OG SER A 34 5.791 5.351 -3.971 1.00 0.00 O ATOM 0 H SER A 34 2.985 5.849 -6.527 1.00 0.00 H new ATOM 0 HA SER A 34 4.864 7.385 -5.256 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.861 5.088 -4.635 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.102 4.378 -5.649 1.00 0.00 H new ATOM 0 HG SER A 34 5.762 4.534 -3.431 1.00 0.00 H new ATOM 496 N HIS A 35 6.226 5.643 -7.722 1.00 0.00 N ATOM 497 CA HIS A 35 7.387 5.572 -8.603 1.00 0.00 C ATOM 498 C HIS A 35 7.902 6.968 -8.937 1.00 0.00 C ATOM 499 O HIS A 35 9.087 7.260 -8.776 1.00 0.00 O ATOM 500 CB HIS A 35 7.032 4.824 -9.888 1.00 0.00 C ATOM 501 CG HIS A 35 6.960 3.338 -9.717 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.991 2.590 -9.189 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.970 2.461 -10.004 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.640 1.317 -9.162 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.417 1.212 -9.650 1.00 0.00 N ATOM 0 H HIS A 35 5.502 4.952 -7.921 1.00 0.00 H new ATOM 0 HA HIS A 35 8.176 5.029 -8.082 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.072 5.186 -10.256 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.774 5.058 -10.651 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.885 2.962 -8.869 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.007 2.699 -10.432 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.249 0.501 -8.802 1.00 0.00 H new