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= -0.117 X(o=-0.12,f=-0.37) USER MOD Single : A 24 CYS SG : rot 77:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.586 1.864 -0.020 1.00 0.00 N ATOM 142 CA ALA A 9 -12.513 2.774 -0.379 1.00 0.00 C ATOM 143 C ALA A 9 -11.277 2.490 0.465 1.00 0.00 C ATOM 144 O ALA A 9 -10.150 2.503 -0.029 1.00 0.00 O ATOM 145 CB ALA A 9 -12.963 4.213 -0.198 1.00 0.00 C ATOM 0 HA ALA A 9 -12.258 2.621 -1.428 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.150 4.886 -0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.824 4.408 -0.837 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.238 4.380 0.843 1.00 0.00 H new ATOM 151 N GLN A 10 -11.510 2.208 1.743 1.00 0.00 N ATOM 152 CA GLN A 10 -10.430 1.925 2.677 1.00 0.00 C ATOM 153 C GLN A 10 -9.670 0.666 2.285 1.00 0.00 C ATOM 154 O GLN A 10 -8.455 0.601 2.447 1.00 0.00 O ATOM 155 CB GLN A 10 -10.975 1.782 4.098 1.00 0.00 C ATOM 156 CG GLN A 10 -11.431 3.094 4.709 1.00 0.00 C ATOM 157 CD GLN A 10 -10.288 4.075 4.883 1.00 0.00 C ATOM 158 OE1 GLN A 10 -9.999 4.875 3.993 1.00 0.00 O ATOM 159 NE2 GLN A 10 -9.625 4.013 6.026 1.00 0.00 N ATOM 0 H GLN A 10 -12.442 2.170 2.155 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.737 2.765 2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.813 1.085 4.088 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.204 1.344 4.732 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.197 3.541 4.075 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.892 2.901 5.678 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -9.897 3.335 6.737 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.841 4.643 6.196 1.00 0.00 H new ATOM 168 N ARG A 11 -10.380 -0.327 1.759 1.00 0.00 N ATOM 169 CA ARG A 11 -9.745 -1.583 1.377 1.00 0.00 C ATOM 170 C ARG A 11 -8.762 -1.345 0.236 1.00 0.00 C ATOM 171 O ARG A 11 -7.702 -1.963 0.177 1.00 0.00 O ATOM 172 CB ARG A 11 -10.790 -2.641 0.986 1.00 0.00 C ATOM 173 CG ARG A 11 -11.396 -2.455 -0.393 1.00 0.00 C ATOM 174 CD ARG A 11 -12.482 -3.480 -0.666 1.00 0.00 C ATOM 175 NE ARG A 11 -11.966 -4.848 -0.648 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.693 -5.920 -0.949 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.983 -5.793 -1.242 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.134 -7.123 -0.949 1.00 0.00 N ATOM 0 H ARG A 11 -11.385 -0.288 1.589 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.198 -1.966 2.238 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.325 -3.626 1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.592 -2.630 1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.812 -1.451 -0.476 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.616 -2.540 -1.149 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.269 -3.380 0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.935 -3.277 -1.636 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.990 -4.988 -0.389 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.419 -4.871 -1.237 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.537 -6.618 -1.472 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.146 -7.226 -0.718 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.692 -7.945 -1.180 1.00 0.00 H new ATOM 192 N ILE A 12 -9.112 -0.418 -0.650 1.00 0.00 N ATOM 193 CA ILE A 12 -8.238 -0.053 -1.751 1.00 0.00 C ATOM 194 C ILE A 12 -7.020 0.679 -1.207 1.00 0.00 C ATOM 195 O ILE A 12 -5.891 0.417 -1.617 1.00 0.00 O ATOM 196 CB ILE A 12 -8.968 0.836 -2.784 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.179 0.099 -3.367 1.00 0.00 C ATOM 198 CG2 ILE A 12 -8.018 1.266 -3.897 1.00 0.00 C ATOM 199 CD1 ILE A 12 -9.826 -1.196 -4.072 1.00 0.00 C ATOM 0 H ILE A 12 -9.995 0.092 -0.624 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.928 -0.966 -2.259 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.321 1.732 -2.273 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.883 -0.116 -2.563 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.689 0.757 -4.070 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.554 1.890 -4.612 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.190 1.832 -3.470 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.630 0.383 -4.406 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.734 -1.660 -4.458 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.146 -0.987 -4.898 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.343 -1.874 -3.368 1.00 0.00 H new ATOM 211 N LEU A 13 -7.268 1.578 -0.257 1.00 0.00 N ATOM 212 CA LEU A 13 -6.208 2.308 0.421 1.00 0.00 C ATOM 213 C LEU A 13 -5.169 1.350 1.000 1.00 0.00 C ATOM 214 O LEU A 13 -3.967 1.574 0.864 1.00 0.00 O ATOM 215 CB LEU A 13 -6.797 3.180 1.535 1.00 0.00 C ATOM 216 CG LEU A 13 -5.779 3.968 2.365 1.00 0.00 C ATOM 217 CD1 LEU A 13 -5.018 4.950 1.489 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.474 4.695 3.505 1.00 0.00 C ATOM 0 H LEU A 13 -8.207 1.818 0.061 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.714 2.948 -0.310 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.498 3.885 1.088 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.371 2.542 2.207 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.063 3.265 2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.300 5.500 2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.489 4.406 0.707 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.719 5.650 1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.737 5.250 4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.212 5.387 3.099 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.972 3.970 4.149 1.00 0.00 H new ATOM 230 N ILE A 14 -5.642 0.278 1.631 1.00 0.00 N ATOM 231 CA ILE A 14 -4.760 -0.733 2.203 1.00 0.00 C ATOM 232 C ILE A 14 -3.852 -1.334 1.134 1.00 0.00 C ATOM 233 O ILE A 14 -2.646 -1.485 1.340 1.00 0.00 O ATOM 234 CB ILE A 14 -5.570 -1.864 2.869 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.574 -1.277 3.862 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.646 -2.852 3.568 1.00 0.00 C ATOM 237 CD1 ILE A 14 -5.941 -0.448 4.960 1.00 0.00 C ATOM 0 H ILE A 14 -6.636 0.088 1.759 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.149 -0.237 2.958 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.115 -2.401 2.093 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.287 -0.658 3.318 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.139 -2.091 4.315 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.240 -3.641 4.030 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.964 -3.291 2.839 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.072 -2.333 4.335 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.718 -0.067 5.623 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.249 -1.067 5.531 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.399 0.388 4.518 1.00 0.00 H new ATOM 249 N PHE A 15 -4.441 -1.648 -0.011 1.00 0.00 N ATOM 250 CA PHE A 15 -3.718 -2.284 -1.108 1.00 0.00 C ATOM 251 C PHE A 15 -2.716 -1.323 -1.739 1.00 0.00 C ATOM 252 O PHE A 15 -1.634 -1.724 -2.169 1.00 0.00 O ATOM 253 CB PHE A 15 -4.702 -2.762 -2.176 1.00 0.00 C ATOM 254 CG PHE A 15 -5.735 -3.733 -1.678 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.468 -4.573 -0.608 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.977 -3.803 -2.285 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.420 -5.462 -0.153 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.933 -4.690 -1.836 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.654 -5.521 -0.768 1.00 0.00 C ATOM 0 H PHE A 15 -5.426 -1.472 -0.207 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.173 -3.135 -0.700 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.210 -1.895 -2.599 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.142 -3.230 -2.986 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.503 -4.531 -0.125 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.200 -3.155 -3.120 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.200 -6.110 0.682 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.898 -4.735 -2.318 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.401 -6.216 -0.415 1.00 0.00 H new ATOM 269 N LEU A 16 -3.097 -0.060 -1.823 1.00 0.00 N ATOM 270 CA LEU A 16 -2.204 0.971 -2.334 1.00 0.00 C ATOM 271 C LEU A 16 -1.044 1.177 -1.372 1.00 0.00 C ATOM 272 O LEU A 16 0.121 1.138 -1.764 1.00 0.00 O ATOM 273 CB LEU A 16 -2.953 2.295 -2.521 1.00 0.00 C ATOM 274 CG LEU A 16 -4.230 2.216 -3.359 1.00 0.00 C ATOM 275 CD1 LEU A 16 -4.895 3.580 -3.446 1.00 0.00 C ATOM 276 CD2 LEU A 16 -3.931 1.678 -4.751 1.00 0.00 C ATOM 0 H LEU A 16 -4.018 0.278 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.823 0.644 -3.301 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.208 2.690 -1.538 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.277 3.012 -2.987 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.917 1.527 -2.868 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.802 3.505 -4.046 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.150 3.925 -2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.210 4.290 -3.911 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.854 1.631 -5.329 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.223 2.338 -5.252 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.502 0.679 -4.671 1.00 0.00 H new ATOM 288 N LEU A 17 -1.386 1.370 -0.106 1.00 0.00 N ATOM 289 CA LEU A 17 -0.406 1.645 0.938 1.00 0.00 C ATOM 290 C LEU A 17 0.617 0.510 1.032 1.00 0.00 C ATOM 291 O LEU A 17 1.826 0.755 1.052 1.00 0.00 O ATOM 292 CB LEU A 17 -1.133 1.847 2.278 1.00 0.00 C ATOM 293 CG LEU A 17 -0.392 2.676 3.337 1.00 0.00 C ATOM 294 CD1 LEU A 17 -1.340 3.052 4.466 1.00 0.00 C ATOM 295 CD2 LEU A 17 0.800 1.918 3.893 1.00 0.00 C ATOM 0 H LEU A 17 -2.350 1.341 0.227 1.00 0.00 H new ATOM 0 HA LEU A 17 0.138 2.557 0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.092 2.326 2.078 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.349 0.866 2.701 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.025 3.583 2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.804 3.640 5.211 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.166 3.640 4.067 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.730 2.146 4.930 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.304 2.531 4.640 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.459 0.991 4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.494 1.687 3.085 1.00 0.00 H new ATOM 307 N GLU A 18 0.130 -0.730 1.061 1.00 0.00 N ATOM 308 CA GLU A 18 1.005 -1.895 1.187 1.00 0.00 C ATOM 309 C GLU A 18 1.966 -1.977 0.006 1.00 0.00 C ATOM 310 O GLU A 18 3.107 -2.420 0.145 1.00 0.00 O ATOM 311 CB GLU A 18 0.182 -3.186 1.277 1.00 0.00 C ATOM 312 CG GLU A 18 -0.531 -3.554 -0.008 1.00 0.00 C ATOM 313 CD GLU A 18 -1.191 -4.912 0.058 1.00 0.00 C ATOM 314 OE1 GLU A 18 -0.518 -5.922 -0.236 1.00 0.00 O ATOM 315 OE2 GLU A 18 -2.388 -4.984 0.399 1.00 0.00 O ATOM 0 H GLU A 18 -0.863 -0.954 0.999 1.00 0.00 H new ATOM 0 HA GLU A 18 1.582 -1.782 2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.841 -4.006 1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.556 -3.079 2.072 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.285 -2.799 -0.229 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.183 -3.542 -0.831 1.00 0.00 H new ATOM 322 N PHE A 19 1.495 -1.537 -1.150 1.00 0.00 N ATOM 323 CA PHE A 19 2.297 -1.553 -2.359 1.00 0.00 C ATOM 324 C PHE A 19 3.336 -0.441 -2.327 1.00 0.00 C ATOM 325 O PHE A 19 4.501 -0.662 -2.638 1.00 0.00 O ATOM 326 CB PHE A 19 1.404 -1.398 -3.591 1.00 0.00 C ATOM 327 CG PHE A 19 2.158 -1.463 -4.889 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.431 -2.683 -5.485 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.602 -0.305 -5.506 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.130 -2.745 -6.674 1.00 0.00 C ATOM 331 CE2 PHE A 19 3.304 -0.361 -6.691 1.00 0.00 C ATOM 332 CZ PHE A 19 3.568 -1.582 -7.277 1.00 0.00 C ATOM 0 H PHE A 19 0.555 -1.162 -1.275 1.00 0.00 H new ATOM 0 HA PHE A 19 2.813 -2.511 -2.414 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.645 -2.181 -3.581 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.879 -0.444 -3.532 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.094 -3.595 -5.015 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.396 0.653 -5.053 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.334 -3.702 -7.132 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.647 0.549 -7.160 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.117 -1.628 -8.206 1.00 0.00 H new ATOM 342 N LEU A 20 2.904 0.753 -1.945 1.00 0.00 N ATOM 343 CA LEU A 20 3.778 1.920 -1.926 1.00 0.00 C ATOM 344 C LEU A 20 4.961 1.721 -0.983 1.00 0.00 C ATOM 345 O LEU A 20 6.091 2.071 -1.319 1.00 0.00 O ATOM 346 CB LEU A 20 2.986 3.164 -1.528 1.00 0.00 C ATOM 347 CG LEU A 20 1.867 3.551 -2.495 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.056 4.705 -1.934 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.440 3.912 -3.859 1.00 0.00 C ATOM 0 H LEU A 20 1.948 0.940 -1.642 1.00 0.00 H new ATOM 0 HA LEU A 20 4.176 2.055 -2.932 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.553 3.001 -0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.676 4.003 -1.439 1.00 0.00 H new ATOM 0 HG LEU A 20 1.206 2.693 -2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.264 4.968 -2.635 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.615 4.411 -0.982 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.706 5.567 -1.782 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.629 4.185 -4.534 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.124 4.754 -3.755 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.978 3.056 -4.266 1.00 0.00 H new ATOM 361 N LEU A 21 4.706 1.145 0.187 1.00 0.00 N ATOM 362 CA LEU A 21 5.772 0.903 1.153 1.00 0.00 C ATOM 363 C LEU A 21 6.711 -0.196 0.651 1.00 0.00 C ATOM 364 O LEU A 21 7.912 -0.178 0.925 1.00 0.00 O ATOM 365 CB LEU A 21 5.194 0.565 2.539 1.00 0.00 C ATOM 366 CG LEU A 21 4.364 -0.718 2.632 1.00 0.00 C ATOM 367 CD1 LEU A 21 5.255 -1.930 2.846 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.342 -0.613 3.750 1.00 0.00 C ATOM 0 H LEU A 21 3.780 0.840 0.488 1.00 0.00 H new ATOM 0 HA LEU A 21 6.356 1.817 1.259 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.021 0.490 3.246 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.572 1.399 2.863 1.00 0.00 H new ATOM 0 HG LEU A 21 3.837 -0.845 1.687 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.640 -2.827 2.908 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.949 -2.023 2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.816 -1.810 3.773 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.762 -1.534 3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.855 -0.455 4.699 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.674 0.226 3.555 1.00 0.00 H new ATOM 380 N ASP A 22 6.153 -1.138 -0.102 1.00 0.00 N ATOM 381 CA ASP A 22 6.935 -2.225 -0.685 1.00 0.00 C ATOM 382 C ASP A 22 7.762 -1.697 -1.852 1.00 0.00 C ATOM 383 O ASP A 22 8.896 -2.116 -2.070 1.00 0.00 O ATOM 384 CB ASP A 22 6.013 -3.355 -1.151 1.00 0.00 C ATOM 385 CG ASP A 22 6.764 -4.511 -1.784 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.158 -5.448 -1.049 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.945 -4.498 -3.020 1.00 0.00 O ATOM 0 H ASP A 22 5.158 -1.171 -0.324 1.00 0.00 H new ATOM 0 HA ASP A 22 7.608 -2.624 0.074 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.441 -3.724 -0.300 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.296 -2.958 -1.870 1.00 0.00 H new ATOM 392 N PHE A 23 7.180 -0.764 -2.587 1.00 0.00 N ATOM 393 CA PHE A 23 7.878 -0.083 -3.665 1.00 0.00 C ATOM 394 C PHE A 23 9.069 0.691 -3.106 1.00 0.00 C ATOM 395 O PHE A 23 10.128 0.756 -3.724 1.00 0.00 O ATOM 396 CB PHE A 23 6.914 0.866 -4.387 1.00 0.00 C ATOM 397 CG PHE A 23 7.508 1.560 -5.580 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.507 0.947 -6.821 1.00 0.00 C ATOM 399 CD2 PHE A 23 8.058 2.827 -5.462 1.00 0.00 C ATOM 400 CE1 PHE A 23 8.044 1.584 -7.922 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.598 3.467 -6.559 1.00 0.00 C ATOM 402 CZ PHE A 23 8.590 2.845 -7.792 1.00 0.00 C ATOM 0 H PHE A 23 6.216 -0.458 -2.455 1.00 0.00 H new ATOM 0 HA PHE A 23 8.246 -0.820 -4.379 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.039 0.301 -4.708 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.566 1.619 -3.680 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.082 -0.040 -6.929 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.064 3.319 -4.501 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.037 1.095 -8.885 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.026 4.453 -6.453 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.010 3.344 -8.653 1.00 0.00 H new ATOM 412 N CYS A 24 8.883 1.271 -1.925 1.00 0.00 N ATOM 413 CA CYS A 24 9.941 2.020 -1.262 1.00 0.00 C ATOM 414 C CYS A 24 11.032 1.084 -0.745 1.00 0.00 C ATOM 415 O CYS A 24 12.160 1.107 -1.239 1.00 0.00 O ATOM 416 CB CYS A 24 9.366 2.849 -0.111 1.00 0.00 C ATOM 417 SG CYS A 24 8.137 4.067 -0.628 1.00 0.00 S ATOM 0 H CYS A 24 8.005 1.236 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 24 10.388 2.694 -1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.912 2.176 0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.182 3.364 0.396 1.00 0.00 H new ATOM 0 HG CYS A 24 7.009 3.469 -0.873 1.00 0.00 H new