USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 145 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 Single : A 10 GLN : amide:sc= -1.8! C(o=-1.8!,f=-7.1!) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.576 1.694 -0.360 1.00 0.00 N ATOM 142 CA ALA A 9 -12.559 2.585 -0.896 1.00 0.00 C ATOM 143 C ALA A 9 -11.317 2.567 -0.015 1.00 0.00 C ATOM 144 O ALA A 9 -10.191 2.514 -0.508 1.00 0.00 O ATOM 145 CB ALA A 9 -13.102 3.999 -1.012 1.00 0.00 C ATOM 0 HA ALA A 9 -12.284 2.235 -1.891 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.329 4.654 -1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.965 4.004 -1.678 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.402 4.355 -0.027 1.00 0.00 H new ATOM 151 N GLN A 10 -11.531 2.589 1.292 1.00 0.00 N ATOM 152 CA GLN A 10 -10.427 2.614 2.240 1.00 0.00 C ATOM 153 C GLN A 10 -9.730 1.257 2.320 1.00 0.00 C ATOM 154 O GLN A 10 -8.607 1.159 2.815 1.00 0.00 O ATOM 155 CB GLN A 10 -10.915 3.047 3.624 1.00 0.00 C ATOM 156 CG GLN A 10 -11.552 4.431 3.648 1.00 0.00 C ATOM 157 CD GLN A 10 -10.598 5.554 3.261 1.00 0.00 C ATOM 158 OE1 GLN A 10 -9.672 5.374 2.468 1.00 0.00 O ATOM 159 NE2 GLN A 10 -10.821 6.729 3.822 1.00 0.00 N ATOM 0 H GLN A 10 -12.457 2.590 1.720 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.700 3.343 1.882 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.639 2.318 3.988 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.073 3.033 4.316 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.404 4.440 2.968 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.940 4.625 4.648 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -11.597 6.844 4.474 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.218 7.522 3.603 1.00 0.00 H new ATOM 168 N ARG A 11 -10.389 0.206 1.838 1.00 0.00 N ATOM 169 CA ARG A 11 -9.743 -1.097 1.752 1.00 0.00 C ATOM 170 C ARG A 11 -8.747 -1.092 0.596 1.00 0.00 C ATOM 171 O ARG A 11 -7.719 -1.765 0.644 1.00 0.00 O ATOM 172 CB ARG A 11 -10.764 -2.230 1.579 1.00 0.00 C ATOM 173 CG ARG A 11 -11.386 -2.310 0.196 1.00 0.00 C ATOM 174 CD ARG A 11 -12.314 -3.505 0.075 1.00 0.00 C ATOM 175 NE ARG A 11 -12.917 -3.602 -1.253 1.00 0.00 N ATOM 176 CZ ARG A 11 -13.570 -4.674 -1.697 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.704 -5.748 -0.924 1.00 0.00 N ATOM 178 NH2 ARG A 11 -14.089 -4.672 -2.914 1.00 0.00 N ATOM 0 H ARG A 11 -11.353 0.231 1.507 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.217 -1.281 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.276 -3.179 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.558 -2.102 2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.941 -1.394 -0.009 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.599 -2.381 -0.555 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.758 -4.418 0.287 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -13.101 -3.429 0.825 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.832 -2.800 -1.877 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.305 -5.754 0.015 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.205 -6.566 -1.270 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.988 -3.850 -3.510 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.590 -5.492 -3.256 1.00 0.00 H new ATOM 192 N ILE A 12 -9.050 -0.305 -0.434 1.00 0.00 N ATOM 193 CA ILE A 12 -8.133 -0.121 -1.546 1.00 0.00 C ATOM 194 C ILE A 12 -6.920 0.658 -1.067 1.00 0.00 C ATOM 195 O ILE A 12 -5.795 0.397 -1.480 1.00 0.00 O ATOM 196 CB ILE A 12 -8.796 0.624 -2.725 1.00 0.00 C ATOM 197 CG1 ILE A 12 -9.986 -0.176 -3.260 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.784 0.880 -3.837 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.694 0.493 -4.419 1.00 0.00 C ATOM 0 H ILE A 12 -9.924 0.214 -0.518 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.836 -1.106 -1.906 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.158 1.586 -2.363 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.639 -1.160 -3.576 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.700 -0.334 -2.452 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.271 1.406 -4.658 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.966 1.488 -3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.391 -0.071 -4.197 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.526 -0.131 -4.746 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.072 1.465 -4.102 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.995 0.627 -5.244 1.00 0.00 H new ATOM 211 N LEU A 13 -7.167 1.602 -0.165 1.00 0.00 N ATOM 212 CA LEU A 13 -6.106 2.373 0.463 1.00 0.00 C ATOM 213 C LEU A 13 -5.106 1.449 1.151 1.00 0.00 C ATOM 214 O LEU A 13 -3.906 1.712 1.153 1.00 0.00 O ATOM 215 CB LEU A 13 -6.693 3.350 1.479 1.00 0.00 C ATOM 216 CG LEU A 13 -5.670 4.230 2.196 1.00 0.00 C ATOM 217 CD1 LEU A 13 -5.066 5.244 1.235 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.315 4.922 3.382 1.00 0.00 C ATOM 0 H LEU A 13 -8.105 1.852 0.149 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.586 2.935 -0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.409 3.994 0.969 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.249 2.783 2.226 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.863 3.598 2.565 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.340 5.861 1.765 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.569 4.720 0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.855 5.878 0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.576 5.546 3.885 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.140 5.544 3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.692 4.174 4.079 1.00 0.00 H new ATOM 230 N ILE A 14 -5.611 0.365 1.730 1.00 0.00 N ATOM 231 CA ILE A 14 -4.758 -0.636 2.359 1.00 0.00 C ATOM 232 C ILE A 14 -3.855 -1.281 1.314 1.00 0.00 C ATOM 233 O ILE A 14 -2.664 -1.497 1.543 1.00 0.00 O ATOM 234 CB ILE A 14 -5.594 -1.737 3.049 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.590 -1.116 4.030 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.685 -2.719 3.771 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.510 -2.126 4.681 1.00 0.00 C ATOM 0 H ILE A 14 -6.609 0.157 1.777 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.157 -0.130 3.114 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.151 -2.277 2.284 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.039 -0.585 4.807 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.192 -0.375 3.503 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.289 -3.488 4.252 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.009 -3.184 3.053 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.104 -2.189 4.526 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.188 -1.614 5.363 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.088 -2.640 3.913 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.917 -2.853 5.236 1.00 0.00 H new ATOM 249 N PHE A 15 -4.436 -1.565 0.157 1.00 0.00 N ATOM 250 CA PHE A 15 -3.710 -2.182 -0.944 1.00 0.00 C ATOM 251 C PHE A 15 -2.700 -1.202 -1.529 1.00 0.00 C ATOM 252 O PHE A 15 -1.602 -1.585 -1.930 1.00 0.00 O ATOM 253 CB PHE A 15 -4.684 -2.637 -2.028 1.00 0.00 C ATOM 254 CG PHE A 15 -5.763 -3.558 -1.527 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.520 -4.434 -0.480 1.00 0.00 C ATOM 256 CD2 PHE A 15 -7.027 -3.537 -2.097 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.515 -5.270 -0.014 1.00 0.00 C ATOM 258 CE2 PHE A 15 -8.025 -4.372 -1.635 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.769 -5.239 -0.591 1.00 0.00 C ATOM 0 H PHE A 15 -5.418 -1.376 -0.044 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.174 -3.051 -0.562 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.148 -1.759 -2.478 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.126 -3.142 -2.816 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.541 -4.463 -0.024 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.233 -2.859 -2.912 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.312 -5.948 0.802 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.004 -4.347 -2.089 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.548 -5.892 -0.226 1.00 0.00 H new ATOM 269 N LEU A 16 -3.090 0.059 -1.595 1.00 0.00 N ATOM 270 CA LEU A 16 -2.177 1.120 -1.995 1.00 0.00 C ATOM 271 C LEU A 16 -1.016 1.190 -1.016 1.00 0.00 C ATOM 272 O LEU A 16 0.139 1.283 -1.413 1.00 0.00 O ATOM 273 CB LEU A 16 -2.890 2.476 -2.026 1.00 0.00 C ATOM 274 CG LEU A 16 -4.171 2.530 -2.856 1.00 0.00 C ATOM 275 CD1 LEU A 16 -4.787 3.919 -2.794 1.00 0.00 C ATOM 276 CD2 LEU A 16 -3.899 2.131 -4.297 1.00 0.00 C ATOM 0 H LEU A 16 -4.035 0.376 -1.377 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.811 0.895 -2.997 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.129 2.764 -1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.196 3.222 -2.413 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.880 1.818 -2.435 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.699 3.940 -3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.025 4.166 -1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.079 4.649 -3.187 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.826 2.177 -4.868 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.170 2.814 -4.732 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.506 1.115 -4.325 1.00 0.00 H new ATOM 288 N LEU A 17 -1.347 1.126 0.267 1.00 0.00 N ATOM 289 CA LEU A 17 -0.359 1.209 1.340 1.00 0.00 C ATOM 290 C LEU A 17 0.668 0.082 1.219 1.00 0.00 C ATOM 291 O LEU A 17 1.875 0.332 1.227 1.00 0.00 O ATOM 292 CB LEU A 17 -1.074 1.149 2.698 1.00 0.00 C ATOM 293 CG LEU A 17 -0.314 1.739 3.895 1.00 0.00 C ATOM 294 CD1 LEU A 17 -1.249 1.891 5.081 1.00 0.00 C ATOM 295 CD2 LEU A 17 0.875 0.873 4.282 1.00 0.00 C ATOM 0 H LEU A 17 -2.306 1.015 0.595 1.00 0.00 H new ATOM 0 HA LEU A 17 0.176 2.155 1.260 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.026 1.671 2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.302 0.106 2.918 1.00 0.00 H new ATOM 0 HG LEU A 17 0.064 2.718 3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.701 2.310 5.925 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.070 2.557 4.814 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.649 0.915 5.357 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.390 1.320 5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.526 -0.124 4.552 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.562 0.801 3.439 1.00 0.00 H new ATOM 307 N GLU A 18 0.181 -1.152 1.091 1.00 0.00 N ATOM 308 CA GLU A 18 1.061 -2.316 0.992 1.00 0.00 C ATOM 309 C GLU A 18 1.938 -2.219 -0.254 1.00 0.00 C ATOM 310 O GLU A 18 3.044 -2.759 -0.301 1.00 0.00 O ATOM 311 CB GLU A 18 0.248 -3.615 0.966 1.00 0.00 C ATOM 312 CG GLU A 18 -0.520 -3.848 -0.321 1.00 0.00 C ATOM 313 CD GLU A 18 -1.217 -5.192 -0.351 1.00 0.00 C ATOM 314 OE1 GLU A 18 -2.184 -5.388 0.416 1.00 0.00 O ATOM 315 OE2 GLU A 18 -0.804 -6.064 -1.142 1.00 0.00 O ATOM 0 H GLU A 18 -0.814 -1.371 1.054 1.00 0.00 H new ATOM 0 HA GLU A 18 1.703 -2.330 1.873 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.923 -4.455 1.129 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.456 -3.605 1.798 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.259 -3.057 -0.446 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.166 -3.780 -1.166 1.00 0.00 H new ATOM 322 N PHE A 19 1.428 -1.532 -1.261 1.00 0.00 N ATOM 323 CA PHE A 19 2.190 -1.272 -2.470 1.00 0.00 C ATOM 324 C PHE A 19 3.238 -0.194 -2.214 1.00 0.00 C ATOM 325 O PHE A 19 4.403 -0.358 -2.562 1.00 0.00 O ATOM 326 CB PHE A 19 1.258 -0.839 -3.605 1.00 0.00 C ATOM 327 CG PHE A 19 1.973 -0.568 -4.897 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.302 -1.605 -5.752 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.323 0.727 -5.252 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.965 -1.359 -6.937 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.986 0.978 -6.437 1.00 0.00 C ATOM 332 CZ PHE A 19 3.309 -0.066 -7.280 1.00 0.00 C ATOM 0 H PHE A 19 0.485 -1.143 -1.265 1.00 0.00 H new ATOM 0 HA PHE A 19 2.696 -2.192 -2.764 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.512 -1.616 -3.768 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.721 0.059 -3.301 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.037 -2.618 -5.489 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.074 1.547 -4.595 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.215 -2.177 -7.596 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.252 1.990 -6.704 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.830 0.128 -8.206 1.00 0.00 H new ATOM 342 N LEU A 20 2.810 0.899 -1.591 1.00 0.00 N ATOM 343 CA LEU A 20 3.673 2.049 -1.343 1.00 0.00 C ATOM 344 C LEU A 20 4.914 1.677 -0.537 1.00 0.00 C ATOM 345 O LEU A 20 6.014 2.108 -0.868 1.00 0.00 O ATOM 346 CB LEU A 20 2.898 3.151 -0.621 1.00 0.00 C ATOM 347 CG LEU A 20 1.771 3.794 -1.434 1.00 0.00 C ATOM 348 CD1 LEU A 20 0.978 4.757 -0.566 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.330 4.510 -2.655 1.00 0.00 C ATOM 0 H LEU A 20 1.857 1.013 -1.244 1.00 0.00 H new ATOM 0 HA LEU A 20 4.007 2.413 -2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.474 2.736 0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.599 3.930 -0.322 1.00 0.00 H new ATOM 0 HG LEU A 20 1.101 3.006 -1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.180 5.207 -1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.545 4.216 0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.639 5.540 -0.193 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.513 4.960 -3.219 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.022 5.289 -2.335 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.856 3.795 -3.287 1.00 0.00 H new ATOM 361 N LEU A 21 4.747 0.879 0.513 1.00 0.00 N ATOM 362 CA LEU A 21 5.886 0.483 1.339 1.00 0.00 C ATOM 363 C LEU A 21 6.868 -0.371 0.535 1.00 0.00 C ATOM 364 O LEU A 21 8.084 -0.224 0.661 1.00 0.00 O ATOM 365 CB LEU A 21 5.423 -0.239 2.619 1.00 0.00 C ATOM 366 CG LEU A 21 4.444 -1.405 2.438 1.00 0.00 C ATOM 367 CD1 LEU A 21 5.166 -2.701 2.085 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.615 -1.593 3.698 1.00 0.00 C ATOM 0 H LEU A 21 3.849 0.498 0.810 1.00 0.00 H new ATOM 0 HA LEU A 21 6.410 1.387 1.650 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.306 -0.614 3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.958 0.497 3.275 1.00 0.00 H new ATOM 0 HG LEU A 21 3.785 -1.157 1.606 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.437 -3.503 1.965 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.716 -2.569 1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.861 -2.959 2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.923 -2.424 3.558 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.275 -1.808 4.539 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.052 -0.682 3.902 1.00 0.00 H new ATOM 380 N ASP A 22 6.327 -1.226 -0.324 1.00 0.00 N ATOM 381 CA ASP A 22 7.141 -2.099 -1.160 1.00 0.00 C ATOM 382 C ASP A 22 7.832 -1.292 -2.250 1.00 0.00 C ATOM 383 O ASP A 22 9.003 -1.516 -2.565 1.00 0.00 O ATOM 384 CB ASP A 22 6.268 -3.193 -1.780 1.00 0.00 C ATOM 385 CG ASP A 22 7.029 -4.077 -2.746 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.728 -5.005 -2.289 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.923 -3.856 -3.969 1.00 0.00 O ATOM 0 H ASP A 22 5.322 -1.333 -0.460 1.00 0.00 H new ATOM 0 HA ASP A 22 7.905 -2.568 -0.540 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.848 -3.809 -0.985 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.430 -2.730 -2.302 1.00 0.00 H new ATOM 392 N PHE A 23 7.090 -0.345 -2.807 1.00 0.00 N ATOM 393 CA PHE A 23 7.605 0.561 -3.823 1.00 0.00 C ATOM 394 C PHE A 23 8.691 1.455 -3.230 1.00 0.00 C ATOM 395 O PHE A 23 9.697 1.746 -3.880 1.00 0.00 O ATOM 396 CB PHE A 23 6.454 1.405 -4.383 1.00 0.00 C ATOM 397 CG PHE A 23 6.854 2.353 -5.476 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.209 1.878 -6.726 1.00 0.00 C ATOM 399 CD2 PHE A 23 6.866 3.718 -5.251 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.570 2.748 -7.735 1.00 0.00 C ATOM 401 CE2 PHE A 23 7.225 4.594 -6.255 1.00 0.00 C ATOM 402 CZ PHE A 23 7.578 4.109 -7.499 1.00 0.00 C ATOM 0 H PHE A 23 6.112 -0.183 -2.566 1.00 0.00 H new ATOM 0 HA PHE A 23 8.047 -0.017 -4.634 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.681 0.737 -4.763 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.009 1.976 -3.568 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.204 0.815 -6.914 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.592 4.102 -4.280 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.846 2.366 -8.707 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.230 5.658 -6.068 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.860 4.793 -8.286 1.00 0.00 H new ATOM 412 N CYS A 24 8.477 1.876 -1.988 1.00 0.00 N ATOM 413 CA CYS A 24 9.441 2.696 -1.273 1.00 0.00 C ATOM 414 C CYS A 24 10.741 1.923 -1.072 1.00 0.00 C ATOM 415 O CYS A 24 11.785 2.321 -1.584 1.00 0.00 O ATOM 416 CB CYS A 24 8.860 3.136 0.076 1.00 0.00 C ATOM 417 SG CYS A 24 9.837 4.388 0.940 1.00 0.00 S ATOM 0 H CYS A 24 7.636 1.659 -1.454 1.00 0.00 H new ATOM 0 HA CYS A 24 9.657 3.586 -1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.855 3.525 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.764 2.261 0.719 1.00 0.00 H new ATOM 0 HG CYS A 24 9.259 4.690 2.064 1.00 0.00 H new