USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=2 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 :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.822 1.242 -0.887 1.00 0.00 N ATOM 142 CA ALA A 9 -12.912 2.330 -1.211 1.00 0.00 C ATOM 143 C ALA A 9 -11.806 2.467 -0.173 1.00 0.00 C ATOM 144 O ALA A 9 -10.647 2.696 -0.518 1.00 0.00 O ATOM 145 CB ALA A 9 -13.680 3.634 -1.340 1.00 0.00 C ATOM 0 HA ALA A 9 -12.440 2.096 -2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.989 4.441 -1.583 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.423 3.542 -2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -14.181 3.856 -0.398 1.00 0.00 H new ATOM 151 N GLN A 10 -12.160 2.314 1.097 1.00 0.00 N ATOM 152 CA GLN A 10 -11.199 2.495 2.177 1.00 0.00 C ATOM 153 C GLN A 10 -10.251 1.308 2.277 1.00 0.00 C ATOM 154 O GLN A 10 -9.117 1.451 2.735 1.00 0.00 O ATOM 155 CB GLN A 10 -11.910 2.711 3.512 1.00 0.00 C ATOM 156 CG GLN A 10 -12.692 1.508 4.006 1.00 0.00 C ATOM 157 CD GLN A 10 -13.382 1.768 5.327 1.00 0.00 C ATOM 158 OE1 GLN A 10 -12.787 2.610 6.155 1.00 0.00 O flip ATOM 159 NE2 GLN A 10 -14.443 1.215 5.604 1.00 0.00 N flip ATOM 0 H GLN A 10 -13.101 2.066 1.403 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.613 3.385 1.946 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.170 2.982 4.265 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -12.591 3.557 3.415 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.436 1.231 3.259 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.017 0.659 4.113 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -14.872 0.571 4.939 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -14.896 1.399 6.499 1.00 0.00 H new ATOM 168 N ARG A 11 -10.710 0.136 1.847 1.00 0.00 N ATOM 169 CA ARG A 11 -9.856 -1.047 1.845 1.00 0.00 C ATOM 170 C ARG A 11 -8.713 -0.842 0.860 1.00 0.00 C ATOM 171 O ARG A 11 -7.630 -1.394 1.025 1.00 0.00 O ATOM 172 CB ARG A 11 -10.639 -2.322 1.487 1.00 0.00 C ATOM 173 CG ARG A 11 -10.790 -2.555 -0.010 1.00 0.00 C ATOM 174 CD ARG A 11 -11.386 -3.917 -0.322 1.00 0.00 C ATOM 175 NE ARG A 11 -12.761 -4.041 0.156 1.00 0.00 N ATOM 176 CZ ARG A 11 -13.717 -4.705 -0.493 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.448 -5.315 -1.645 1.00 0.00 N ATOM 178 NH2 ARG A 11 -14.938 -4.772 0.020 1.00 0.00 N ATOM 0 H ARG A 11 -11.656 -0.019 1.500 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.462 -1.181 2.852 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.136 -3.182 1.929 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.630 -2.266 1.938 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.424 -1.777 -0.435 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.815 -2.469 -0.490 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.361 -4.084 -1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.773 -4.693 0.136 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.004 -3.593 1.039 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.506 -5.276 -2.035 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.183 -5.822 -2.138 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.143 -4.316 0.909 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.672 -5.279 -0.474 1.00 0.00 H new ATOM 192 N ILE A 12 -8.964 -0.015 -0.154 1.00 0.00 N ATOM 193 CA ILE A 12 -7.972 0.278 -1.177 1.00 0.00 C ATOM 194 C ILE A 12 -6.763 0.977 -0.563 1.00 0.00 C ATOM 195 O ILE A 12 -5.638 0.800 -1.022 1.00 0.00 O ATOM 196 CB ILE A 12 -8.574 1.143 -2.310 1.00 0.00 C ATOM 197 CG1 ILE A 12 -9.725 0.395 -2.994 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.515 1.533 -3.333 1.00 0.00 C ATOM 199 CD1 ILE A 12 -9.324 -0.942 -3.585 1.00 0.00 C ATOM 0 H ILE A 12 -9.854 0.465 -0.286 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.649 -0.669 -1.610 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.961 2.059 -1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.523 0.236 -2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.134 1.023 -3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.971 2.140 -4.115 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.728 2.105 -2.842 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.087 0.633 -3.775 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.192 -1.409 -4.050 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -8.548 -0.790 -4.335 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.943 -1.590 -2.795 1.00 0.00 H new ATOM 211 N LEU A 13 -7.000 1.743 0.499 1.00 0.00 N ATOM 212 CA LEU A 13 -5.926 2.416 1.219 1.00 0.00 C ATOM 213 C LEU A 13 -4.911 1.400 1.738 1.00 0.00 C ATOM 214 O LEU A 13 -3.709 1.662 1.756 1.00 0.00 O ATOM 215 CB LEU A 13 -6.490 3.237 2.381 1.00 0.00 C ATOM 216 CG LEU A 13 -5.447 3.963 3.238 1.00 0.00 C ATOM 217 CD1 LEU A 13 -4.667 4.968 2.402 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.115 4.651 4.418 1.00 0.00 C ATOM 0 H LEU A 13 -7.931 1.913 0.880 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.422 3.091 0.527 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.184 3.976 1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.068 2.574 3.025 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.744 3.224 3.622 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.932 5.472 3.030 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.156 4.448 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.353 5.705 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.360 5.162 5.016 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.841 5.377 4.052 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.623 3.908 5.032 1.00 0.00 H new ATOM 230 N ILE A 14 -5.405 0.235 2.138 1.00 0.00 N ATOM 231 CA ILE A 14 -4.547 -0.842 2.610 1.00 0.00 C ATOM 232 C ILE A 14 -3.647 -1.324 1.475 1.00 0.00 C ATOM 233 O ILE A 14 -2.442 -1.512 1.655 1.00 0.00 O ATOM 234 CB ILE A 14 -5.382 -2.027 3.140 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.388 -1.540 4.189 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.473 -3.098 3.729 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.354 -2.611 4.649 1.00 0.00 C ATOM 0 H ILE A 14 -6.400 0.012 2.144 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.937 -0.455 3.426 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.933 -2.464 2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.843 -1.159 5.053 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.954 -0.705 3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.078 -3.926 4.098 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.792 -3.461 2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.897 -2.674 4.552 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.035 -2.193 5.390 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.926 -2.976 3.796 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.798 -3.437 5.092 1.00 0.00 H new ATOM 249 N PHE A 15 -4.246 -1.494 0.302 1.00 0.00 N ATOM 250 CA PHE A 15 -3.515 -1.924 -0.882 1.00 0.00 C ATOM 251 C PHE A 15 -2.513 -0.859 -1.313 1.00 0.00 C ATOM 252 O PHE A 15 -1.374 -1.178 -1.663 1.00 0.00 O ATOM 253 CB PHE A 15 -4.483 -2.238 -2.028 1.00 0.00 C ATOM 254 CG PHE A 15 -5.366 -3.423 -1.758 1.00 0.00 C ATOM 255 CD1 PHE A 15 -6.550 -3.276 -1.056 1.00 0.00 C ATOM 256 CD2 PHE A 15 -5.008 -4.686 -2.201 1.00 0.00 C ATOM 257 CE1 PHE A 15 -7.359 -4.364 -0.798 1.00 0.00 C ATOM 258 CE2 PHE A 15 -5.815 -5.778 -1.947 1.00 0.00 C ATOM 259 CZ PHE A 15 -6.992 -5.617 -1.243 1.00 0.00 C ATOM 0 H PHE A 15 -5.242 -1.339 0.146 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.967 -2.832 -0.632 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.108 -1.365 -2.215 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.910 -2.421 -2.937 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -6.844 -2.298 -0.706 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.088 -4.818 -2.751 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.279 -4.234 -0.248 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.526 -6.757 -2.299 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.623 -6.470 -1.041 1.00 0.00 H new ATOM 269 N LEU A 16 -2.938 0.402 -1.280 1.00 0.00 N ATOM 270 CA LEU A 16 -2.054 1.519 -1.602 1.00 0.00 C ATOM 271 C LEU A 16 -0.859 1.515 -0.670 1.00 0.00 C ATOM 272 O LEU A 16 0.284 1.605 -1.108 1.00 0.00 O ATOM 273 CB LEU A 16 -2.784 2.859 -1.469 1.00 0.00 C ATOM 274 CG LEU A 16 -4.063 2.996 -2.288 1.00 0.00 C ATOM 275 CD1 LEU A 16 -4.709 4.352 -2.046 1.00 0.00 C ATOM 276 CD2 LEU A 16 -3.779 2.798 -3.770 1.00 0.00 C ATOM 0 H LEU A 16 -3.889 0.676 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.726 1.399 -2.634 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.028 3.017 -0.418 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.100 3.656 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.758 2.220 -1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.620 4.432 -2.639 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.953 4.455 -0.989 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.017 5.142 -2.337 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.706 2.900 -4.335 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.064 3.549 -4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.364 1.803 -3.931 1.00 0.00 H new ATOM 288 N LEU A 17 -1.141 1.395 0.618 1.00 0.00 N ATOM 289 CA LEU A 17 -0.104 1.352 1.636 1.00 0.00 C ATOM 290 C LEU A 17 0.913 0.255 1.336 1.00 0.00 C ATOM 291 O LEU A 17 2.108 0.527 1.215 1.00 0.00 O ATOM 292 CB LEU A 17 -0.732 1.126 3.010 1.00 0.00 C ATOM 293 CG LEU A 17 0.257 0.973 4.161 1.00 0.00 C ATOM 294 CD1 LEU A 17 1.122 2.214 4.294 1.00 0.00 C ATOM 295 CD2 LEU A 17 -0.490 0.699 5.452 1.00 0.00 C ATOM 0 H LEU A 17 -2.090 1.325 0.985 1.00 0.00 H new ATOM 0 HA LEU A 17 0.419 2.308 1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.394 1.963 3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.353 0.231 2.965 1.00 0.00 H new ATOM 0 HG LEU A 17 0.912 0.128 3.950 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.820 2.084 5.121 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.679 2.370 3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.489 3.080 4.487 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.223 0.591 6.269 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.164 1.529 5.666 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.067 -0.220 5.350 1.00 0.00 H new ATOM 307 N GLU A 18 0.431 -0.975 1.195 1.00 0.00 N ATOM 308 CA GLU A 18 1.302 -2.112 0.927 1.00 0.00 C ATOM 309 C GLU A 18 2.088 -1.920 -0.369 1.00 0.00 C ATOM 310 O GLU A 18 3.247 -2.323 -0.458 1.00 0.00 O ATOM 311 CB GLU A 18 0.497 -3.412 0.875 1.00 0.00 C ATOM 312 CG GLU A 18 -0.069 -3.823 2.224 1.00 0.00 C ATOM 313 CD GLU A 18 -0.795 -5.150 2.177 1.00 0.00 C ATOM 314 OE1 GLU A 18 -0.181 -6.156 1.769 1.00 0.00 O ATOM 315 OE2 GLU A 18 -1.977 -5.201 2.572 1.00 0.00 O ATOM 0 H GLU A 18 -0.559 -1.210 1.262 1.00 0.00 H new ATOM 0 HA GLU A 18 2.017 -2.178 1.747 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.322 -3.296 0.165 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.135 -4.211 0.498 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.742 -3.884 2.950 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.754 -3.052 2.575 1.00 0.00 H new ATOM 322 N PHE A 19 1.462 -1.291 -1.359 1.00 0.00 N ATOM 323 CA PHE A 19 2.124 -1.014 -2.629 1.00 0.00 C ATOM 324 C PHE A 19 3.214 0.038 -2.443 1.00 0.00 C ATOM 325 O PHE A 19 4.331 -0.120 -2.927 1.00 0.00 O ATOM 326 CB PHE A 19 1.107 -0.538 -3.673 1.00 0.00 C ATOM 327 CG PHE A 19 1.693 -0.333 -5.045 1.00 0.00 C ATOM 328 CD1 PHE A 19 1.804 -1.393 -5.930 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.133 0.919 -5.448 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.344 -1.211 -7.189 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.675 1.106 -6.705 1.00 0.00 C ATOM 332 CZ PHE A 19 2.779 0.041 -7.576 1.00 0.00 C ATOM 0 H PHE A 19 0.497 -0.964 -1.306 1.00 0.00 H new ATOM 0 HA PHE A 19 2.583 -1.937 -2.984 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.300 -1.267 -3.739 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.664 0.398 -3.334 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.464 -2.374 -5.632 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.051 1.757 -4.772 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.426 -2.046 -7.869 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.017 2.085 -7.006 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.200 0.187 -8.560 1.00 0.00 H new ATOM 342 N LEU A 20 2.879 1.107 -1.731 1.00 0.00 N ATOM 343 CA LEU A 20 3.821 2.185 -1.461 1.00 0.00 C ATOM 344 C LEU A 20 5.038 1.678 -0.697 1.00 0.00 C ATOM 345 O LEU A 20 6.167 2.077 -0.982 1.00 0.00 O ATOM 346 CB LEU A 20 3.130 3.301 -0.671 1.00 0.00 C ATOM 347 CG LEU A 20 2.487 4.417 -1.505 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.717 3.862 -2.694 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.562 5.244 -0.632 1.00 0.00 C ATOM 0 H LEU A 20 1.953 1.250 -1.327 1.00 0.00 H new ATOM 0 HA LEU A 20 4.165 2.581 -2.417 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.359 2.852 -0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.862 3.751 -0.001 1.00 0.00 H new ATOM 0 HG LEU A 20 3.288 5.046 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.277 4.684 -3.259 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.395 3.302 -3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.926 3.202 -2.339 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.108 6.035 -1.229 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.780 4.605 -0.223 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.132 5.688 0.184 1.00 0.00 H new ATOM 361 N LEU A 21 4.806 0.801 0.272 1.00 0.00 N ATOM 362 CA LEU A 21 5.892 0.213 1.048 1.00 0.00 C ATOM 363 C LEU A 21 6.706 -0.731 0.180 1.00 0.00 C ATOM 364 O LEU A 21 7.936 -0.752 0.244 1.00 0.00 O ATOM 365 CB LEU A 21 5.337 -0.545 2.252 1.00 0.00 C ATOM 366 CG LEU A 21 4.386 0.259 3.134 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.856 -0.602 4.267 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.073 1.500 3.681 1.00 0.00 C ATOM 0 H LEU A 21 3.875 0.481 0.540 1.00 0.00 H new ATOM 0 HA LEU A 21 6.536 1.018 1.403 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.815 -1.433 1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 21 6.172 -0.890 2.862 1.00 0.00 H new ATOM 0 HG LEU A 21 3.544 0.581 2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.179 -0.013 4.886 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.319 -1.456 3.854 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.688 -0.956 4.875 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.375 2.056 4.306 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.937 1.205 4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.400 2.130 2.853 1.00 0.00 H new ATOM 380 N ASP A 22 6.004 -1.500 -0.639 1.00 0.00 N ATOM 381 CA ASP A 22 6.646 -2.428 -1.563 1.00 0.00 C ATOM 382 C ASP A 22 7.530 -1.665 -2.539 1.00 0.00 C ATOM 383 O ASP A 22 8.668 -2.047 -2.786 1.00 0.00 O ATOM 384 CB ASP A 22 5.603 -3.232 -2.335 1.00 0.00 C ATOM 385 CG ASP A 22 6.221 -4.332 -3.172 1.00 0.00 C ATOM 386 OD1 ASP A 22 6.623 -4.061 -4.318 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.293 -5.481 -2.684 1.00 0.00 O ATOM 0 H ASP A 22 4.985 -1.501 -0.684 1.00 0.00 H new ATOM 0 HA ASP A 22 7.259 -3.118 -0.983 1.00 0.00 H new ATOM 0 HB2 ASP A 22 4.894 -3.670 -1.633 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.038 -2.561 -2.982 1.00 0.00 H new ATOM 392 N PHE A 23 6.994 -0.579 -3.080 1.00 0.00 N ATOM 393 CA PHE A 23 7.747 0.295 -3.970 1.00 0.00 C ATOM 394 C PHE A 23 8.923 0.926 -3.232 1.00 0.00 C ATOM 395 O PHE A 23 10.022 1.015 -3.766 1.00 0.00 O ATOM 396 CB PHE A 23 6.829 1.386 -4.535 1.00 0.00 C ATOM 397 CG PHE A 23 7.535 2.389 -5.406 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.911 2.060 -6.697 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.816 3.660 -4.933 1.00 0.00 C ATOM 400 CE1 PHE A 23 8.556 2.981 -7.501 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.461 4.585 -5.731 1.00 0.00 C ATOM 402 CZ PHE A 23 8.832 4.245 -7.016 1.00 0.00 C ATOM 0 H PHE A 23 6.033 -0.281 -2.916 1.00 0.00 H new ATOM 0 HA PHE A 23 8.138 -0.301 -4.795 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.034 0.914 -5.113 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.353 1.911 -3.707 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.698 1.073 -7.080 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.527 3.931 -3.928 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.844 2.713 -8.507 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.675 5.573 -5.350 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.337 4.966 -7.642 1.00 0.00 H new ATOM 412 N CYS A 24 8.679 1.341 -1.993 1.00 0.00 N ATOM 413 CA CYS A 24 9.696 1.983 -1.167 1.00 0.00 C ATOM 414 C CYS A 24 10.966 1.135 -1.089 1.00 0.00 C ATOM 415 O CYS A 24 12.079 1.657 -1.180 1.00 0.00 O ATOM 416 CB CYS A 24 9.142 2.233 0.239 1.00 0.00 C ATOM 417 SG CYS A 24 10.296 3.039 1.374 1.00 0.00 S ATOM 0 H CYS A 24 7.773 1.242 -1.534 1.00 0.00 H new ATOM 0 HA CYS A 24 9.957 2.935 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.245 2.847 0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.837 1.279 0.669 1.00 0.00 H new ATOM 0 HG CYS A 24 9.724 3.203 2.530 1.00 0.00 H new