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= -0.206 K(o=-0.21,f=-3.6!) USER MOD Single : A 24 CYS SG : rot 82:sc= 0.156 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.105 2.113 -0.644 1.00 0.00 N ATOM 142 CA ALA A 9 -11.943 2.977 -0.764 1.00 0.00 C ATOM 143 C ALA A 9 -10.936 2.683 0.340 1.00 0.00 C ATOM 144 O ALA A 9 -9.750 2.492 0.074 1.00 0.00 O ATOM 145 CB ALA A 9 -12.364 4.436 -0.730 1.00 0.00 C ATOM 0 HA ALA A 9 -11.463 2.777 -1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.483 5.071 -0.821 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.044 4.638 -1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.868 4.647 0.213 1.00 0.00 H new ATOM 151 N GLN A 10 -11.418 2.617 1.577 1.00 0.00 N ATOM 152 CA GLN A 10 -10.544 2.378 2.721 1.00 0.00 C ATOM 153 C GLN A 10 -9.925 0.985 2.669 1.00 0.00 C ATOM 154 O GLN A 10 -8.794 0.784 3.114 1.00 0.00 O ATOM 155 CB GLN A 10 -11.300 2.598 4.044 1.00 0.00 C ATOM 156 CG GLN A 10 -12.539 1.730 4.230 1.00 0.00 C ATOM 157 CD GLN A 10 -12.299 0.505 5.097 1.00 0.00 C ATOM 158 OE1 GLN A 10 -11.201 -0.049 5.136 1.00 0.00 O ATOM 159 NE2 GLN A 10 -13.332 0.076 5.803 1.00 0.00 N ATOM 0 H GLN A 10 -12.404 2.725 1.813 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.729 3.100 2.672 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -10.616 2.410 4.872 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -11.596 3.645 4.106 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.330 2.332 4.677 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.897 1.408 3.252 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -14.227 0.562 5.744 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -13.234 -0.741 6.406 1.00 0.00 H new ATOM 168 N ARG A 11 -10.656 0.025 2.107 1.00 0.00 N ATOM 169 CA ARG A 11 -10.153 -1.339 2.014 1.00 0.00 C ATOM 170 C ARG A 11 -9.047 -1.429 0.965 1.00 0.00 C ATOM 171 O ARG A 11 -8.093 -2.186 1.125 1.00 0.00 O ATOM 172 CB ARG A 11 -11.281 -2.336 1.702 1.00 0.00 C ATOM 173 CG ARG A 11 -11.774 -2.310 0.268 1.00 0.00 C ATOM 174 CD ARG A 11 -12.862 -3.344 0.039 1.00 0.00 C ATOM 175 NE ARG A 11 -12.344 -4.710 0.118 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.729 -5.613 1.023 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.607 -5.291 1.965 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.225 -6.839 0.988 1.00 0.00 N ATOM 0 H ARG A 11 -11.587 0.165 1.714 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.736 -1.608 2.985 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.932 -3.342 1.933 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.122 -2.131 2.364 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.157 -1.317 0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.941 -2.500 -0.409 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.650 -3.212 0.780 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -13.315 -3.184 -0.940 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.641 -4.992 -0.565 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.993 -4.348 2.001 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.896 -5.987 2.652 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.545 -7.090 0.271 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.518 -7.531 1.678 1.00 0.00 H new ATOM 192 N ILE A 12 -9.165 -0.638 -0.096 1.00 0.00 N ATOM 193 CA ILE A 12 -8.152 -0.620 -1.142 1.00 0.00 C ATOM 194 C ILE A 12 -6.964 0.231 -0.705 1.00 0.00 C ATOM 195 O ILE A 12 -5.826 -0.029 -1.092 1.00 0.00 O ATOM 196 CB ILE A 12 -8.724 -0.093 -2.478 1.00 0.00 C ATOM 197 CG1 ILE A 12 -9.822 -1.031 -2.990 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.627 0.058 -3.527 1.00 0.00 C ATOM 199 CD1 ILE A 12 -9.359 -2.456 -3.208 1.00 0.00 C ATOM 0 H ILE A 12 -9.949 -0.004 -0.253 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.820 -1.645 -1.305 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.154 0.892 -2.296 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.647 -1.032 -2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.213 -0.639 -3.929 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.060 0.430 -4.455 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.876 0.762 -3.169 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.160 -0.910 -3.707 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.192 -3.058 -3.570 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -8.555 -2.469 -3.944 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.996 -2.869 -2.267 1.00 0.00 H new ATOM 211 N LEU A 13 -7.245 1.233 0.124 1.00 0.00 N ATOM 212 CA LEU A 13 -6.208 2.076 0.710 1.00 0.00 C ATOM 213 C LEU A 13 -5.148 1.202 1.374 1.00 0.00 C ATOM 214 O LEU A 13 -3.955 1.453 1.243 1.00 0.00 O ATOM 215 CB LEU A 13 -6.848 3.050 1.725 1.00 0.00 C ATOM 216 CG LEU A 13 -5.947 4.148 2.330 1.00 0.00 C ATOM 217 CD1 LEU A 13 -4.987 3.581 3.367 1.00 0.00 C ATOM 218 CD2 LEU A 13 -5.179 4.881 1.242 1.00 0.00 C ATOM 0 H LEU A 13 -8.193 1.482 0.407 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.722 2.663 -0.069 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.690 3.539 1.236 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.255 2.460 2.546 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.600 4.860 2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.370 4.384 3.769 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.555 3.120 4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.348 2.832 2.900 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.552 5.649 1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.552 4.173 0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.882 5.347 0.551 1.00 0.00 H new ATOM 230 N ILE A 14 -5.602 0.159 2.063 1.00 0.00 N ATOM 231 CA ILE A 14 -4.703 -0.785 2.717 1.00 0.00 C ATOM 232 C ILE A 14 -3.721 -1.386 1.712 1.00 0.00 C ATOM 233 O ILE A 14 -2.515 -1.418 1.948 1.00 0.00 O ATOM 234 CB ILE A 14 -5.493 -1.928 3.391 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.500 -1.357 4.394 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.543 -2.900 4.080 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.372 -2.407 5.046 1.00 0.00 C ATOM 0 H ILE A 14 -6.592 -0.054 2.183 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.151 -0.233 3.478 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.041 -2.473 2.622 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.959 -0.814 5.169 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.137 -0.634 3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.117 -3.699 4.549 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.862 -3.327 3.344 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.969 -2.370 4.840 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.059 -1.928 5.743 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.941 -2.934 4.280 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.745 -3.117 5.585 1.00 0.00 H new ATOM 249 N PHE A 15 -4.247 -1.832 0.581 1.00 0.00 N ATOM 250 CA PHE A 15 -3.438 -2.491 -0.436 1.00 0.00 C ATOM 251 C PHE A 15 -2.579 -1.493 -1.197 1.00 0.00 C ATOM 252 O PHE A 15 -1.441 -1.791 -1.565 1.00 0.00 O ATOM 253 CB PHE A 15 -4.330 -3.255 -1.407 1.00 0.00 C ATOM 254 CG PHE A 15 -5.087 -4.374 -0.756 1.00 0.00 C ATOM 255 CD1 PHE A 15 -4.478 -5.593 -0.511 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.405 -4.199 -0.376 1.00 0.00 C ATOM 257 CE1 PHE A 15 -5.175 -6.618 0.098 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.105 -5.216 0.234 1.00 0.00 C ATOM 259 CZ PHE A 15 -6.491 -6.428 0.472 1.00 0.00 C ATOM 0 H PHE A 15 -5.235 -1.749 0.343 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.774 -3.191 0.071 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.038 -2.562 -1.862 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.717 -3.660 -2.212 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.448 -5.744 -0.799 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.892 -3.253 -0.560 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.692 -7.566 0.281 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.134 -5.065 0.526 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.038 -7.227 0.950 1.00 0.00 H new ATOM 269 N LEU A 16 -3.124 -0.311 -1.444 1.00 0.00 N ATOM 270 CA LEU A 16 -2.376 0.733 -2.123 1.00 0.00 C ATOM 271 C LEU A 16 -1.259 1.235 -1.208 1.00 0.00 C ATOM 272 O LEU A 16 -0.201 1.647 -1.678 1.00 0.00 O ATOM 273 CB LEU A 16 -3.322 1.858 -2.607 1.00 0.00 C ATOM 274 CG LEU A 16 -3.621 3.008 -1.644 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.466 3.992 -1.611 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.900 3.714 -2.069 1.00 0.00 C ATOM 0 H LEU A 16 -4.076 -0.053 -1.186 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.905 0.332 -3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.896 2.285 -3.515 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.271 1.400 -2.885 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.752 2.601 -0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.698 4.803 -0.920 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.562 3.481 -1.280 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.307 4.400 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.110 4.533 -1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.779 4.110 -3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.729 3.006 -2.054 1.00 0.00 H new ATOM 288 N LEU A 17 -1.495 1.168 0.099 1.00 0.00 N ATOM 289 CA LEU A 17 -0.472 1.476 1.088 1.00 0.00 C ATOM 290 C LEU A 17 0.657 0.456 1.007 1.00 0.00 C ATOM 291 O LEU A 17 1.837 0.814 0.988 1.00 0.00 O ATOM 292 CB LEU A 17 -1.089 1.475 2.487 1.00 0.00 C ATOM 293 CG LEU A 17 -0.104 1.653 3.637 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.640 2.970 3.511 1.00 0.00 C ATOM 295 CD2 LEU A 17 -0.833 1.569 4.965 1.00 0.00 C ATOM 0 H LEU A 17 -2.395 0.900 0.498 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.062 2.465 0.883 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.830 2.273 2.539 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.622 0.535 2.630 1.00 0.00 H new ATOM 0 HG LEU A 17 0.631 0.849 3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.337 3.075 4.342 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.191 2.988 2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.073 3.794 3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.121 1.697 5.780 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.588 2.354 5.016 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.315 0.595 5.054 1.00 0.00 H new ATOM 307 N GLU A 18 0.277 -0.814 0.949 1.00 0.00 N ATOM 308 CA GLU A 18 1.226 -1.908 0.760 1.00 0.00 C ATOM 309 C GLU A 18 2.089 -1.657 -0.473 1.00 0.00 C ATOM 310 O GLU A 18 3.278 -1.981 -0.488 1.00 0.00 O ATOM 311 CB GLU A 18 0.477 -3.231 0.608 1.00 0.00 C ATOM 312 CG GLU A 18 -0.339 -3.620 1.829 1.00 0.00 C ATOM 313 CD GLU A 18 0.523 -4.048 2.994 1.00 0.00 C ATOM 314 OE1 GLU A 18 0.857 -5.249 3.077 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.864 -3.195 3.835 1.00 0.00 O ATOM 0 H GLU A 18 -0.694 -1.116 1.031 1.00 0.00 H new ATOM 0 HA GLU A 18 1.873 -1.962 1.636 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.187 -3.165 -0.254 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.196 -4.022 0.397 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.958 -2.775 2.131 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.016 -4.433 1.565 1.00 0.00 H new ATOM 322 N PHE A 19 1.478 -1.069 -1.501 1.00 0.00 N ATOM 323 CA PHE A 19 2.192 -0.700 -2.715 1.00 0.00 C ATOM 324 C PHE A 19 3.294 0.304 -2.401 1.00 0.00 C ATOM 325 O PHE A 19 4.437 0.120 -2.806 1.00 0.00 O ATOM 326 CB PHE A 19 1.235 -0.104 -3.750 1.00 0.00 C ATOM 327 CG PHE A 19 1.922 0.333 -5.013 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.156 -0.571 -6.034 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.340 1.646 -5.176 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.794 -0.178 -7.192 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.979 2.044 -6.333 1.00 0.00 C ATOM 332 CZ PHE A 19 3.205 1.130 -7.342 1.00 0.00 C ATOM 0 H PHE A 19 0.484 -0.838 -1.513 1.00 0.00 H new ATOM 0 HA PHE A 19 2.638 -1.604 -3.129 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.472 -0.842 -3.997 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.721 0.751 -3.310 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.835 -1.596 -5.923 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.163 2.364 -4.389 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.972 -0.894 -7.981 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.301 3.068 -6.448 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.704 1.439 -8.249 1.00 0.00 H new ATOM 342 N LEU A 20 2.944 1.365 -1.675 1.00 0.00 N ATOM 343 CA LEU A 20 3.916 2.389 -1.304 1.00 0.00 C ATOM 344 C LEU A 20 5.070 1.784 -0.521 1.00 0.00 C ATOM 345 O LEU A 20 6.228 2.110 -0.765 1.00 0.00 O ATOM 346 CB LEU A 20 3.270 3.513 -0.480 1.00 0.00 C ATOM 347 CG LEU A 20 2.646 4.663 -1.281 1.00 0.00 C ATOM 348 CD1 LEU A 20 3.634 5.217 -2.297 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.368 4.223 -1.969 1.00 0.00 C ATOM 0 H LEU A 20 1.998 1.536 -1.334 1.00 0.00 H new ATOM 0 HA LEU A 20 4.297 2.817 -2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.497 3.075 0.151 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.026 3.929 0.185 1.00 0.00 H new ATOM 0 HG LEU A 20 2.395 5.457 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.167 6.031 -2.852 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.517 5.590 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.926 4.427 -2.989 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.949 5.060 -2.528 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.587 3.402 -2.652 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.648 3.890 -1.221 1.00 0.00 H new ATOM 361 N LEU A 21 4.748 0.890 0.404 1.00 0.00 N ATOM 362 CA LEU A 21 5.766 0.225 1.211 1.00 0.00 C ATOM 363 C LEU A 21 6.669 -0.630 0.331 1.00 0.00 C ATOM 364 O LEU A 21 7.891 -0.604 0.467 1.00 0.00 O ATOM 365 CB LEU A 21 5.110 -0.650 2.279 1.00 0.00 C ATOM 366 CG LEU A 21 4.058 0.054 3.133 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.436 -0.917 4.121 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.666 1.244 3.865 1.00 0.00 C ATOM 0 H LEU A 21 3.791 0.608 0.615 1.00 0.00 H new ATOM 0 HA LEU A 21 6.369 0.991 1.699 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.646 -1.507 1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.888 -1.040 2.936 1.00 0.00 H new ATOM 0 HG LEU A 21 3.274 0.423 2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.689 -0.397 4.721 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.961 -1.734 3.578 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.211 -1.318 4.774 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.899 1.731 4.467 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.472 0.900 4.513 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.062 1.954 3.139 1.00 0.00 H new ATOM 380 N ASP A 22 6.053 -1.375 -0.576 1.00 0.00 N ATOM 381 CA ASP A 22 6.790 -2.266 -1.472 1.00 0.00 C ATOM 382 C ASP A 22 7.615 -1.473 -2.482 1.00 0.00 C ATOM 383 O ASP A 22 8.730 -1.860 -2.832 1.00 0.00 O ATOM 384 CB ASP A 22 5.830 -3.206 -2.205 1.00 0.00 C ATOM 385 CG ASP A 22 6.554 -4.230 -3.054 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.245 -5.102 -2.483 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.418 -4.181 -4.294 1.00 0.00 O ATOM 0 H ASP A 22 5.042 -1.383 -0.714 1.00 0.00 H new ATOM 0 HA ASP A 22 7.471 -2.860 -0.863 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.204 -3.721 -1.476 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.165 -2.619 -2.838 1.00 0.00 H new ATOM 392 N PHE A 23 7.063 -0.360 -2.943 1.00 0.00 N ATOM 393 CA PHE A 23 7.763 0.517 -3.871 1.00 0.00 C ATOM 394 C PHE A 23 8.931 1.206 -3.170 1.00 0.00 C ATOM 395 O PHE A 23 9.997 1.403 -3.755 1.00 0.00 O ATOM 396 CB PHE A 23 6.797 1.561 -4.446 1.00 0.00 C ATOM 397 CG PHE A 23 7.413 2.464 -5.480 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.503 2.060 -6.802 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.899 3.715 -5.130 1.00 0.00 C ATOM 400 CE1 PHE A 23 8.066 2.884 -7.756 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.464 4.544 -6.080 1.00 0.00 C ATOM 402 CZ PHE A 23 8.548 4.128 -7.395 1.00 0.00 C ATOM 0 H PHE A 23 6.128 -0.042 -2.688 1.00 0.00 H new ATOM 0 HA PHE A 23 8.155 -0.085 -4.691 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.945 1.046 -4.890 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.411 2.171 -3.630 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.128 1.089 -7.090 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.835 4.045 -4.104 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.130 2.557 -8.783 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.839 5.516 -5.795 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.990 4.774 -8.139 1.00 0.00 H new ATOM 412 N CYS A 24 8.728 1.556 -1.909 1.00 0.00 N ATOM 413 CA CYS A 24 9.752 2.227 -1.125 1.00 0.00 C ATOM 414 C CYS A 24 10.556 1.227 -0.302 1.00 0.00 C ATOM 415 O CYS A 24 10.939 1.507 0.832 1.00 0.00 O ATOM 416 CB CYS A 24 9.115 3.264 -0.206 1.00 0.00 C ATOM 417 SG CYS A 24 8.137 4.511 -1.074 1.00 0.00 S ATOM 0 H CYS A 24 7.858 1.385 -1.405 1.00 0.00 H new ATOM 0 HA CYS A 24 10.432 2.727 -1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.477 2.753 0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.900 3.763 0.362 1.00 0.00 H new ATOM 0 HG CYS A 24 6.954 4.035 -1.329 1.00 0.00 H new