USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 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 -127:sc= 0.424 USER MOD Set 1.2: A 18 CYS SG : rot -136:sc= 0.335 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.11 K(o=-0.79,f=-5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.561 K(o=-0.79,f=-5.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -110:sc= -5.7! (180deg=-9.22!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -88:sc= 0.474 USER MOD Single : A 30 CYS SG : rot 64:sc= 0.063 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -6.543 -7.842 -12.934 1.00 0.00 N ATOM 129 CA PRO A 12 -6.819 -6.864 -13.990 1.00 0.00 C ATOM 130 C PRO A 12 -5.932 -5.628 -13.882 1.00 0.00 C ATOM 131 O PRO A 12 -6.001 -4.728 -14.720 1.00 0.00 O ATOM 132 CB PRO A 12 -8.285 -6.492 -13.754 1.00 0.00 C ATOM 133 CG PRO A 12 -8.516 -6.761 -12.307 1.00 0.00 C ATOM 134 CD PRO A 12 -7.644 -7.935 -11.960 1.00 0.00 C ATOM 0 HA PRO A 12 -6.622 -7.269 -14.982 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.472 -5.446 -13.997 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.950 -7.088 -14.379 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.258 -5.891 -11.702 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.565 -6.984 -12.114 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.279 -7.876 -10.935 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.184 -8.878 -12.052 1.00 0.00 H new ATOM 142 N TYR A 13 -5.100 -5.592 -12.848 1.00 0.00 N ATOM 143 CA TYR A 13 -4.200 -4.465 -12.630 1.00 0.00 C ATOM 144 C TYR A 13 -2.774 -4.947 -12.383 1.00 0.00 C ATOM 145 O TYR A 13 -2.501 -5.634 -11.399 1.00 0.00 O ATOM 146 CB TYR A 13 -4.679 -3.625 -11.445 1.00 0.00 C ATOM 147 CG TYR A 13 -6.175 -3.406 -11.423 1.00 0.00 C ATOM 148 CD1 TYR A 13 -6.805 -2.680 -12.426 1.00 0.00 C ATOM 149 CD2 TYR A 13 -6.958 -3.926 -10.400 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.172 -2.477 -12.409 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.325 -3.729 -10.376 1.00 0.00 C ATOM 152 CZ TYR A 13 -8.927 -3.004 -11.382 1.00 0.00 C ATOM 153 OH TYR A 13 -10.288 -2.805 -11.363 1.00 0.00 O ATOM 0 H TYR A 13 -5.030 -6.330 -12.147 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.205 -3.849 -13.529 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.378 -4.114 -10.519 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.179 -2.657 -11.471 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.217 -2.267 -13.232 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.490 -4.494 -9.610 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.646 -1.909 -13.195 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.919 -4.141 -9.573 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.671 -3.242 -10.574 1.00 0.00 H new ATOM 163 N GLU A 14 -1.868 -4.581 -13.285 1.00 0.00 N ATOM 164 CA GLU A 14 -0.469 -4.976 -13.165 1.00 0.00 C ATOM 165 C GLU A 14 0.456 -3.823 -13.545 1.00 0.00 C ATOM 166 O GLU A 14 0.366 -3.277 -14.644 1.00 0.00 O ATOM 167 CB GLU A 14 -0.181 -6.189 -14.053 1.00 0.00 C ATOM 168 CG GLU A 14 -0.857 -7.464 -13.579 1.00 0.00 C ATOM 169 CD GLU A 14 -0.202 -8.713 -14.136 1.00 0.00 C ATOM 170 OE1 GLU A 14 1.027 -8.862 -13.976 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.921 -9.543 -14.732 1.00 0.00 O ATOM 0 H GLU A 14 -2.077 -4.012 -14.106 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.281 -5.243 -12.125 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.508 -5.970 -15.069 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.896 -6.352 -14.093 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.833 -7.500 -12.490 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.906 -7.446 -13.874 1.00 0.00 H new ATOM 178 N CYS A 15 1.344 -3.458 -12.626 1.00 0.00 N ATOM 179 CA CYS A 15 2.285 -2.370 -12.861 1.00 0.00 C ATOM 180 C CYS A 15 3.392 -2.806 -13.818 1.00 0.00 C ATOM 181 O CYS A 15 3.932 -3.906 -13.698 1.00 0.00 O ATOM 182 CB CYS A 15 2.895 -1.900 -11.539 1.00 0.00 C ATOM 183 SG CYS A 15 4.207 -0.651 -11.728 1.00 0.00 S ATOM 0 H CYS A 15 1.431 -3.900 -11.711 1.00 0.00 H new ATOM 0 HA CYS A 15 1.740 -1.543 -13.316 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.104 -1.488 -10.912 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.303 -2.763 -11.012 1.00 0.00 H new ATOM 0 HG CYS A 15 5.272 -1.041 -11.093 1.00 0.00 H new ATOM 188 N ILE A 16 3.723 -1.936 -14.766 1.00 0.00 N ATOM 189 CA ILE A 16 4.765 -2.230 -15.741 1.00 0.00 C ATOM 190 C ILE A 16 6.066 -1.517 -15.388 1.00 0.00 C ATOM 191 O ILE A 16 7.155 -2.037 -15.628 1.00 0.00 O ATOM 192 CB ILE A 16 4.338 -1.819 -17.163 1.00 0.00 C ATOM 193 CG1 ILE A 16 3.028 -2.512 -17.545 1.00 0.00 C ATOM 194 CG2 ILE A 16 5.433 -2.156 -18.163 1.00 0.00 C ATOM 195 CD1 ILE A 16 3.135 -4.020 -17.596 1.00 0.00 C ATOM 0 H ILE A 16 3.285 -1.022 -14.879 1.00 0.00 H new ATOM 0 HA ILE A 16 4.925 -3.308 -15.715 1.00 0.00 H new ATOM 0 HB ILE A 16 4.176 -0.741 -17.181 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.257 -2.235 -16.827 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.703 -2.146 -18.519 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.116 -1.860 -19.163 1.00 0.00 H new ATOM 0 HG22 ILE A 16 6.345 -1.621 -17.898 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.624 -3.229 -18.146 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.170 -4.444 -17.873 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.883 -4.307 -18.335 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.430 -4.397 -16.617 1.00 0.00 H new ATOM 207 N GLU A 17 5.943 -0.323 -14.815 1.00 0.00 N ATOM 208 CA GLU A 17 7.110 0.460 -14.427 1.00 0.00 C ATOM 209 C GLU A 17 8.171 -0.426 -13.780 1.00 0.00 C ATOM 210 O GLU A 17 9.358 -0.322 -14.091 1.00 0.00 O ATOM 211 CB GLU A 17 6.705 1.577 -13.462 1.00 0.00 C ATOM 212 CG GLU A 17 6.261 2.852 -14.159 1.00 0.00 C ATOM 213 CD GLU A 17 5.045 2.643 -15.039 1.00 0.00 C ATOM 214 OE1 GLU A 17 3.981 2.271 -14.501 1.00 0.00 O ATOM 215 OE2 GLU A 17 5.156 2.850 -16.266 1.00 0.00 O ATOM 0 H GLU A 17 5.048 0.122 -14.610 1.00 0.00 H new ATOM 0 HA GLU A 17 7.533 0.904 -15.328 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.895 1.220 -12.826 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.547 1.804 -12.809 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.037 3.612 -13.410 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.082 3.235 -14.765 1.00 0.00 H new ATOM 222 N CYS A 18 7.734 -1.298 -12.877 1.00 0.00 N ATOM 223 CA CYS A 18 8.643 -2.202 -12.184 1.00 0.00 C ATOM 224 C CYS A 18 8.245 -3.657 -12.416 1.00 0.00 C ATOM 225 O CYS A 18 9.094 -4.513 -12.659 1.00 0.00 O ATOM 226 CB CYS A 18 8.655 -1.898 -10.685 1.00 0.00 C ATOM 227 SG CYS A 18 7.013 -1.966 -9.900 1.00 0.00 S ATOM 0 H CYS A 18 6.755 -1.397 -12.608 1.00 0.00 H new ATOM 0 HA CYS A 18 9.644 -2.049 -12.587 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.314 -2.609 -10.186 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.080 -0.906 -10.530 1.00 0.00 H new ATOM 0 HG CYS A 18 6.871 -0.949 -9.102 1.00 0.00 H new ATOM 232 N GLY A 19 6.945 -3.929 -12.339 1.00 0.00 N ATOM 233 CA GLY A 19 6.456 -5.280 -12.542 1.00 0.00 C ATOM 234 C GLY A 19 5.689 -5.805 -11.345 1.00 0.00 C ATOM 235 O GLY A 19 5.911 -6.932 -10.901 1.00 0.00 O ATOM 0 H GLY A 19 6.222 -3.237 -12.140 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.811 -5.301 -13.421 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.298 -5.941 -12.748 1.00 0.00 H new ATOM 239 N LYS A 20 4.784 -4.987 -10.819 1.00 0.00 N ATOM 240 CA LYS A 20 3.981 -5.374 -9.665 1.00 0.00 C ATOM 241 C LYS A 20 2.544 -5.677 -10.080 1.00 0.00 C ATOM 242 O LYS A 20 2.194 -5.578 -11.255 1.00 0.00 O ATOM 243 CB LYS A 20 3.995 -4.263 -8.612 1.00 0.00 C ATOM 244 CG LYS A 20 3.804 -4.769 -7.193 1.00 0.00 C ATOM 245 CD LYS A 20 4.497 -3.869 -6.183 1.00 0.00 C ATOM 246 CE LYS A 20 4.317 -4.384 -4.763 1.00 0.00 C ATOM 247 NZ LYS A 20 4.632 -3.339 -3.750 1.00 0.00 N ATOM 0 H LYS A 20 4.588 -4.051 -11.174 1.00 0.00 H new ATOM 0 HA LYS A 20 4.416 -6.277 -9.237 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.942 -3.727 -8.674 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.207 -3.545 -8.842 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.740 -4.822 -6.965 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.198 -5.782 -7.110 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.560 -3.808 -6.417 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.095 -2.858 -6.259 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.290 -4.724 -4.627 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.962 -5.248 -4.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.497 -3.729 -2.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.619 -3.033 -3.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.000 -2.524 -3.883 1.00 0.00 H new ATOM 261 N ALA A 21 1.718 -6.046 -9.106 1.00 0.00 N ATOM 262 CA ALA A 21 0.319 -6.360 -9.370 1.00 0.00 C ATOM 263 C ALA A 21 -0.563 -5.968 -8.190 1.00 0.00 C ATOM 264 O ALA A 21 -0.086 -5.830 -7.064 1.00 0.00 O ATOM 265 CB ALA A 21 0.161 -7.841 -9.681 1.00 0.00 C ATOM 0 H ALA A 21 1.993 -6.135 -8.128 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.001 -5.782 -10.237 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.888 -8.062 -9.876 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.754 -8.094 -10.560 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.504 -8.430 -8.830 1.00 0.00 H new ATOM 271 N PHE A 22 -1.853 -5.788 -8.456 1.00 0.00 N ATOM 272 CA PHE A 22 -2.802 -5.409 -7.416 1.00 0.00 C ATOM 273 C PHE A 22 -4.216 -5.851 -7.783 1.00 0.00 C ATOM 274 O PHE A 22 -4.702 -5.569 -8.879 1.00 0.00 O ATOM 275 CB PHE A 22 -2.770 -3.896 -7.193 1.00 0.00 C ATOM 276 CG PHE A 22 -1.386 -3.350 -6.987 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.579 -3.046 -8.071 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.893 -3.139 -5.709 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.695 -2.544 -7.884 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.380 -2.637 -5.516 1.00 0.00 C ATOM 281 CZ PHE A 22 1.175 -2.338 -6.606 1.00 0.00 C ATOM 0 H PHE A 22 -2.265 -5.899 -9.383 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.511 -5.911 -6.493 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.223 -3.401 -8.051 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.381 -3.652 -6.324 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.949 -3.203 -9.073 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.511 -3.370 -4.854 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.315 -2.313 -8.738 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.753 -2.479 -4.515 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.170 -1.944 -6.458 1.00 0.00 H new ATOM 291 N LYS A 23 -4.871 -6.546 -6.859 1.00 0.00 N ATOM 292 CA LYS A 23 -6.229 -7.027 -7.083 1.00 0.00 C ATOM 293 C LYS A 23 -7.187 -5.863 -7.317 1.00 0.00 C ATOM 294 O LYS A 23 -8.088 -5.944 -8.153 1.00 0.00 O ATOM 295 CB LYS A 23 -6.702 -7.857 -5.888 1.00 0.00 C ATOM 296 CG LYS A 23 -6.166 -9.278 -5.885 1.00 0.00 C ATOM 297 CD LYS A 23 -6.518 -10.004 -4.597 1.00 0.00 C ATOM 298 CE LYS A 23 -5.473 -9.765 -3.519 1.00 0.00 C ATOM 299 NZ LYS A 23 -5.465 -10.854 -2.502 1.00 0.00 N ATOM 0 H LYS A 23 -4.483 -6.789 -5.947 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.223 -7.655 -7.974 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.396 -7.360 -4.967 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.792 -7.888 -5.886 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.575 -9.824 -6.735 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.083 -9.260 -6.009 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.492 -9.666 -4.242 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.603 -11.073 -4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.488 -9.690 -3.979 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.669 -8.812 -3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.739 -10.654 -1.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.398 -10.909 -2.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.253 -11.760 -2.966 1.00 0.00 H new ATOM 313 N THR A 24 -6.986 -4.778 -6.575 1.00 0.00 N ATOM 314 CA THR A 24 -7.831 -3.598 -6.702 1.00 0.00 C ATOM 315 C THR A 24 -7.086 -2.459 -7.388 1.00 0.00 C ATOM 316 O THR A 24 -5.912 -2.215 -7.109 1.00 0.00 O ATOM 317 CB THR A 24 -8.332 -3.114 -5.328 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.218 -2.797 -4.485 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.193 -4.176 -4.661 1.00 0.00 C ATOM 0 H THR A 24 -6.245 -4.693 -5.880 1.00 0.00 H new ATOM 0 HA THR A 24 -8.687 -3.888 -7.311 1.00 0.00 H new ATOM 0 HB THR A 24 -8.938 -2.221 -5.480 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.544 -2.488 -3.614 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.535 -3.811 -3.692 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.055 -4.394 -5.292 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.607 -5.084 -4.521 1.00 0.00 H new ATOM 327 N LYS A 25 -7.775 -1.763 -8.286 1.00 0.00 N ATOM 328 CA LYS A 25 -7.179 -0.648 -9.012 1.00 0.00 C ATOM 329 C LYS A 25 -6.690 0.429 -8.048 1.00 0.00 C ATOM 330 O LYS A 25 -5.514 0.790 -8.051 1.00 0.00 O ATOM 331 CB LYS A 25 -8.192 -0.050 -9.991 1.00 0.00 C ATOM 332 CG LYS A 25 -7.552 0.633 -11.187 1.00 0.00 C ATOM 333 CD LYS A 25 -7.226 2.087 -10.891 1.00 0.00 C ATOM 334 CE LYS A 25 -8.452 2.975 -11.040 1.00 0.00 C ATOM 335 NZ LYS A 25 -8.082 4.394 -11.295 1.00 0.00 N ATOM 0 H LYS A 25 -8.748 -1.952 -8.529 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.323 -1.026 -9.571 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.853 -0.841 -10.346 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.814 0.671 -9.461 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.640 0.104 -11.464 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.225 0.577 -12.042 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.834 2.174 -9.878 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.443 2.430 -11.567 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.069 2.608 -11.860 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.056 2.914 -10.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.314 4.969 -10.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.062 4.458 -11.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.612 4.749 -12.117 1.00 0.00 H new ATOM 349 N SER A 26 -7.601 0.937 -7.224 1.00 0.00 N ATOM 350 CA SER A 26 -7.263 1.974 -6.257 1.00 0.00 C ATOM 351 C SER A 26 -5.876 1.736 -5.667 1.00 0.00 C ATOM 352 O SER A 26 -5.054 2.649 -5.597 1.00 0.00 O ATOM 353 CB SER A 26 -8.305 2.016 -5.137 1.00 0.00 C ATOM 354 OG SER A 26 -9.596 2.292 -5.652 1.00 0.00 O ATOM 0 H SER A 26 -8.579 0.647 -7.207 1.00 0.00 H new ATOM 0 HA SER A 26 -7.259 2.932 -6.776 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.316 1.062 -4.611 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.030 2.779 -4.408 1.00 0.00 H new ATOM 0 HG SER A 26 -10.244 2.312 -4.917 1.00 0.00 H new ATOM 360 N SER A 27 -5.624 0.501 -5.244 1.00 0.00 N ATOM 361 CA SER A 27 -4.339 0.142 -4.657 1.00 0.00 C ATOM 362 C SER A 27 -3.199 0.424 -5.631 1.00 0.00 C ATOM 363 O SER A 27 -2.207 1.064 -5.277 1.00 0.00 O ATOM 364 CB SER A 27 -4.331 -1.335 -4.258 1.00 0.00 C ATOM 365 OG SER A 27 -3.066 -1.719 -3.748 1.00 0.00 O ATOM 0 H SER A 27 -6.293 -0.267 -5.297 1.00 0.00 H new ATOM 0 HA SER A 27 -4.192 0.752 -3.766 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.100 -1.516 -3.507 1.00 0.00 H new ATOM 0 HB3 SER A 27 -4.580 -1.950 -5.123 1.00 0.00 H new ATOM 0 HG SER A 27 -2.491 -2.012 -4.486 1.00 0.00 H new ATOM 371 N LEU A 28 -3.346 -0.059 -6.860 1.00 0.00 N ATOM 372 CA LEU A 28 -2.330 0.140 -7.887 1.00 0.00 C ATOM 373 C LEU A 28 -2.017 1.622 -8.065 1.00 0.00 C ATOM 374 O LEU A 28 -0.870 2.001 -8.302 1.00 0.00 O ATOM 375 CB LEU A 28 -2.796 -0.457 -9.216 1.00 0.00 C ATOM 376 CG LEU A 28 -2.052 0.019 -10.464 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.788 -0.800 -10.676 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.954 -0.062 -11.687 1.00 0.00 C ATOM 0 H LEU A 28 -4.159 -0.591 -7.169 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.421 -0.368 -7.566 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.706 -1.542 -9.155 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.855 -0.232 -9.341 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.766 1.060 -10.318 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.271 -0.447 -11.569 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.134 -0.690 -9.811 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.052 -1.850 -10.801 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.407 0.281 -12.566 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.272 -1.094 -11.837 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.830 0.569 -11.536 1.00 0.00 H new ATOM 390 N ILE A 29 -3.045 2.457 -7.946 1.00 0.00 N ATOM 391 CA ILE A 29 -2.879 3.898 -8.090 1.00 0.00 C ATOM 392 C ILE A 29 -1.904 4.445 -7.052 1.00 0.00 C ATOM 393 O ILE A 29 -1.073 5.300 -7.357 1.00 0.00 O ATOM 394 CB ILE A 29 -4.224 4.635 -7.954 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.158 4.253 -9.104 1.00 0.00 C ATOM 396 CG2 ILE A 29 -4.001 6.140 -7.923 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.567 4.777 -8.937 1.00 0.00 C ATOM 0 H ILE A 29 -4.001 2.160 -7.750 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.478 4.072 -9.089 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.693 4.337 -7.016 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.746 4.634 -10.038 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.191 3.167 -9.189 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.961 6.648 -7.827 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.368 6.397 -7.074 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.515 6.455 -8.846 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.173 4.468 -9.789 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.998 4.376 -8.020 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.546 5.865 -8.882 1.00 0.00 H new ATOM 409 N CYS A 30 -2.012 3.945 -5.826 1.00 0.00 N ATOM 410 CA CYS A 30 -1.140 4.383 -4.743 1.00 0.00 C ATOM 411 C CYS A 30 0.300 3.944 -4.992 1.00 0.00 C ATOM 412 O CYS A 30 1.241 4.540 -4.469 1.00 0.00 O ATOM 413 CB CYS A 30 -1.632 3.825 -3.406 1.00 0.00 C ATOM 414 SG CYS A 30 -3.327 4.296 -2.989 1.00 0.00 S ATOM 0 H CYS A 30 -2.695 3.236 -5.558 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.167 5.472 -4.706 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.564 2.737 -3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.966 4.168 -2.614 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.145 3.796 -3.867 1.00 0.00 H new ATOM 420 N HIS A 31 0.463 2.896 -5.793 1.00 0.00 N ATOM 421 CA HIS A 31 1.788 2.375 -6.111 1.00 0.00 C ATOM 422 C HIS A 31 2.333 3.018 -7.383 1.00 0.00 C ATOM 423 O HIS A 31 3.543 3.186 -7.535 1.00 0.00 O ATOM 424 CB HIS A 31 1.736 0.856 -6.276 1.00 0.00 C ATOM 425 CG HIS A 31 2.961 0.281 -6.919 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.042 -0.181 -6.198 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.271 0.094 -8.223 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.965 -0.626 -7.032 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.522 -0.472 -8.266 1.00 0.00 N ATOM 0 H HIS A 31 -0.306 2.391 -6.234 1.00 0.00 H new ATOM 0 HA HIS A 31 2.456 2.620 -5.285 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.600 0.397 -5.297 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.864 0.593 -6.875 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.117 -0.179 -5.181 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.651 0.343 -9.071 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.920 -1.045 -6.752 1.00 0.00 H new ATOM 437 N ARG A 32 1.432 3.375 -8.293 1.00 0.00 N ATOM 438 CA ARG A 32 1.824 3.998 -9.552 1.00 0.00 C ATOM 439 C ARG A 32 2.544 5.320 -9.304 1.00 0.00 C ATOM 440 O ARG A 32 3.710 5.480 -9.666 1.00 0.00 O ATOM 441 CB ARG A 32 0.596 4.232 -10.433 1.00 0.00 C ATOM 442 CG ARG A 32 0.155 2.998 -11.204 1.00 0.00 C ATOM 443 CD ARG A 32 0.882 2.883 -12.535 1.00 0.00 C ATOM 444 NE ARG A 32 0.364 1.787 -13.348 1.00 0.00 N ATOM 445 CZ ARG A 32 0.533 1.704 -14.663 1.00 0.00 C ATOM 446 NH1 ARG A 32 1.203 2.649 -15.310 1.00 0.00 N ATOM 447 NH2 ARG A 32 0.032 0.675 -15.335 1.00 0.00 N ATOM 0 H ARG A 32 0.427 3.244 -8.182 1.00 0.00 H new ATOM 0 HA ARG A 32 2.508 3.322 -10.065 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.229 4.574 -9.808 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.814 5.033 -11.140 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.345 2.107 -10.606 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.920 3.041 -11.378 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.784 3.820 -13.084 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.946 2.729 -12.355 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.156 1.044 -12.881 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.590 3.442 -14.798 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.331 2.583 -16.320 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.484 -0.054 -14.842 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.163 0.613 -16.345 1.00 0.00 H new ATOM 461 N ARG A 33 1.842 6.263 -8.685 1.00 0.00 N ATOM 462 CA ARG A 33 2.414 7.572 -8.390 1.00 0.00 C ATOM 463 C ARG A 33 3.754 7.431 -7.674 1.00 0.00 C ATOM 464 O ARG A 33 4.642 8.268 -7.827 1.00 0.00 O ATOM 465 CB ARG A 33 1.449 8.392 -7.532 1.00 0.00 C ATOM 466 CG ARG A 33 1.573 8.117 -6.043 1.00 0.00 C ATOM 467 CD ARG A 33 0.783 9.125 -5.222 1.00 0.00 C ATOM 468 NE ARG A 33 0.931 8.898 -3.787 1.00 0.00 N ATOM 469 CZ ARG A 33 0.434 9.709 -2.860 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.240 10.794 -3.216 1.00 0.00 N ATOM 471 NH2 ARG A 33 0.610 9.436 -1.574 1.00 0.00 N ATOM 0 H ARG A 33 0.876 6.146 -8.378 1.00 0.00 H new ATOM 0 HA ARG A 33 2.579 8.090 -9.335 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.627 9.452 -7.713 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.427 8.182 -7.848 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.215 7.110 -5.827 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.623 8.152 -5.752 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.118 10.133 -5.466 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.271 9.065 -5.492 1.00 0.00 H new ATOM 0 HE ARG A 33 1.444 8.072 -3.480 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.378 11.007 -4.204 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.621 11.415 -2.502 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.128 8.602 -1.296 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.228 10.060 -0.863 1.00 0.00 H new ATOM 485 N SER A 34 3.891 6.366 -6.890 1.00 0.00 N ATOM 486 CA SER A 34 5.120 6.117 -6.146 1.00 0.00 C ATOM 487 C SER A 34 6.334 6.169 -7.070 1.00 0.00 C ATOM 488 O SER A 34 7.464 6.356 -6.618 1.00 0.00 O ATOM 489 CB SER A 34 5.053 4.756 -5.450 1.00 0.00 C ATOM 490 OG SER A 34 6.066 4.637 -4.466 1.00 0.00 O ATOM 0 H SER A 34 3.166 5.662 -6.754 1.00 0.00 H new ATOM 0 HA SER A 34 5.224 6.898 -5.393 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.075 4.629 -4.987 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.163 3.961 -6.187 1.00 0.00 H new ATOM 0 HG SER A 34 6.001 3.760 -4.034 1.00 0.00 H new ATOM 496 N HIS A 35 6.091 6.003 -8.366 1.00 0.00 N ATOM 497 CA HIS A 35 7.163 6.031 -9.354 1.00 0.00 C ATOM 498 C HIS A 35 7.381 7.447 -9.878 1.00 0.00 C ATOM 499 O HIS A 35 7.472 7.667 -11.087 1.00 0.00 O ATOM 500 CB HIS A 35 6.840 5.089 -10.515 1.00 0.00 C ATOM 501 CG HIS A 35 6.821 3.643 -10.125 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.944 2.963 -9.702 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.807 2.748 -10.095 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.621 1.711 -9.430 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.329 1.555 -9.660 1.00 0.00 N ATOM 0 H HIS A 35 5.162 5.848 -8.756 1.00 0.00 H new ATOM 0 HA HIS A 35 8.080 5.696 -8.869 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.869 5.358 -10.931 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.576 5.234 -11.306 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.778 2.937 -10.363 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.298 0.946 -9.079 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.805 0.689 -9.535 1.00 0.00 H new