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= -0.115 K(o=-0.12,f=-0.77) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.365 1.828 -0.343 1.00 0.00 N ATOM 142 CA ALA A 9 -12.182 2.569 -0.757 1.00 0.00 C ATOM 143 C ALA A 9 -11.077 2.450 0.285 1.00 0.00 C ATOM 144 O ALA A 9 -9.891 2.446 -0.052 1.00 0.00 O ATOM 145 CB ALA A 9 -12.528 4.030 -0.995 1.00 0.00 C ATOM 0 HA ALA A 9 -11.820 2.139 -1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.633 4.570 -1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.284 4.102 -1.777 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.916 4.467 -0.075 1.00 0.00 H new ATOM 151 N GLN A 10 -11.472 2.341 1.549 1.00 0.00 N ATOM 152 CA GLN A 10 -10.518 2.177 2.640 1.00 0.00 C ATOM 153 C GLN A 10 -9.748 0.870 2.486 1.00 0.00 C ATOM 154 O GLN A 10 -8.578 0.778 2.857 1.00 0.00 O ATOM 155 CB GLN A 10 -11.232 2.202 3.994 1.00 0.00 C ATOM 156 CG GLN A 10 -12.001 3.487 4.256 1.00 0.00 C ATOM 157 CD GLN A 10 -11.124 4.724 4.196 1.00 0.00 C ATOM 158 OE1 GLN A 10 -9.933 4.674 4.514 1.00 0.00 O ATOM 159 NE2 GLN A 10 -11.704 5.838 3.779 1.00 0.00 N ATOM 0 H GLN A 10 -12.448 2.363 1.844 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.815 3.009 2.600 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.921 1.359 4.047 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.496 2.062 4.786 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.802 3.580 3.523 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.472 3.429 5.237 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.692 5.835 3.526 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -11.163 6.700 3.711 1.00 0.00 H new ATOM 168 N ARG A 11 -10.417 -0.134 1.926 1.00 0.00 N ATOM 169 CA ARG A 11 -9.797 -1.424 1.662 1.00 0.00 C ATOM 170 C ARG A 11 -8.771 -1.296 0.541 1.00 0.00 C ATOM 171 O ARG A 11 -7.673 -1.848 0.618 1.00 0.00 O ATOM 172 CB ARG A 11 -10.875 -2.456 1.298 1.00 0.00 C ATOM 173 CG ARG A 11 -10.465 -3.406 0.184 1.00 0.00 C ATOM 174 CD ARG A 11 -11.540 -4.435 -0.107 1.00 0.00 C ATOM 175 NE ARG A 11 -11.215 -5.239 -1.283 1.00 0.00 N ATOM 176 CZ ARG A 11 -11.254 -6.569 -1.316 1.00 0.00 C ATOM 177 NH1 ARG A 11 -11.576 -7.259 -0.229 1.00 0.00 N ATOM 178 NH2 ARG A 11 -10.968 -7.210 -2.441 1.00 0.00 N ATOM 0 H ARG A 11 -11.396 -0.075 1.645 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.280 -1.763 2.560 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.122 -3.038 2.186 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.782 -1.930 0.999 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.255 -2.835 -0.721 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.542 -3.914 0.462 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.662 -5.088 0.757 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.494 -3.931 -0.263 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.940 -4.749 -2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.796 -6.770 0.639 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.604 -8.278 -0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.719 -6.684 -3.279 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.997 -8.229 -2.469 1.00 0.00 H new ATOM 192 N ILE A 12 -9.136 -0.551 -0.494 1.00 0.00 N ATOM 193 CA ILE A 12 -8.254 -0.326 -1.630 1.00 0.00 C ATOM 194 C ILE A 12 -7.034 0.478 -1.192 1.00 0.00 C ATOM 195 O ILE A 12 -5.925 0.281 -1.694 1.00 0.00 O ATOM 196 CB ILE A 12 -8.991 0.412 -2.766 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.247 -0.367 -3.164 1.00 0.00 C ATOM 198 CG2 ILE A 12 -8.076 0.605 -3.969 1.00 0.00 C ATOM 199 CD1 ILE A 12 -11.123 0.361 -4.159 1.00 0.00 C ATOM 0 H ILE A 12 -10.043 -0.090 -0.569 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.930 -1.296 -2.007 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.286 1.398 -2.408 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.950 -1.326 -3.588 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.830 -0.581 -2.268 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.617 1.128 -4.758 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.207 1.193 -3.674 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.748 -0.367 -4.337 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.993 -0.252 -4.394 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.451 1.308 -3.731 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.557 0.552 -5.071 1.00 0.00 H new ATOM 211 N LEU A 13 -7.255 1.372 -0.234 1.00 0.00 N ATOM 212 CA LEU A 13 -6.191 2.179 0.334 1.00 0.00 C ATOM 213 C LEU A 13 -5.139 1.280 0.975 1.00 0.00 C ATOM 214 O LEU A 13 -3.942 1.515 0.826 1.00 0.00 O ATOM 215 CB LEU A 13 -6.778 3.165 1.360 1.00 0.00 C ATOM 216 CG LEU A 13 -5.846 4.288 1.846 1.00 0.00 C ATOM 217 CD1 LEU A 13 -6.668 5.426 2.431 1.00 0.00 C ATOM 218 CD2 LEU A 13 -4.859 3.779 2.888 1.00 0.00 C ATOM 0 H LEU A 13 -8.175 1.554 0.167 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.708 2.753 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.665 3.623 0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.108 2.596 2.229 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.278 4.648 0.988 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.002 6.218 2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.338 5.821 1.667 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.254 5.056 3.272 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.215 4.598 3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.405 3.388 3.746 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.249 2.987 2.455 1.00 0.00 H new ATOM 230 N ILE A 14 -5.594 0.241 1.674 1.00 0.00 N ATOM 231 CA ILE A 14 -4.687 -0.727 2.286 1.00 0.00 C ATOM 232 C ILE A 14 -3.776 -1.334 1.227 1.00 0.00 C ATOM 233 O ILE A 14 -2.565 -1.437 1.415 1.00 0.00 O ATOM 234 CB ILE A 14 -5.456 -1.862 2.997 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.410 -1.286 4.045 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.482 -2.840 3.645 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.282 -2.330 4.709 1.00 0.00 C ATOM 0 H ILE A 14 -6.583 0.049 1.830 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.095 -0.192 3.029 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.043 -2.400 2.253 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.828 -0.771 4.809 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.048 -0.539 3.572 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.040 -3.634 4.142 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.838 -3.273 2.880 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.871 -2.313 4.378 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.932 -1.849 5.440 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.890 -2.829 3.955 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.652 -3.064 5.211 1.00 0.00 H new ATOM 249 N PHE A 15 -4.372 -1.705 0.101 1.00 0.00 N ATOM 250 CA PHE A 15 -3.633 -2.324 -0.992 1.00 0.00 C ATOM 251 C PHE A 15 -2.611 -1.354 -1.572 1.00 0.00 C ATOM 252 O PHE A 15 -1.453 -1.711 -1.784 1.00 0.00 O ATOM 253 CB PHE A 15 -4.586 -2.777 -2.102 1.00 0.00 C ATOM 254 CG PHE A 15 -5.671 -3.715 -1.650 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.502 -4.522 -0.537 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.867 -3.781 -2.344 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.505 -5.375 -0.125 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.874 -4.633 -1.938 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.693 -5.431 -0.826 1.00 0.00 C ATOM 0 H PHE A 15 -5.369 -1.587 -0.080 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.113 -3.193 -0.589 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.048 -1.896 -2.549 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.005 -3.264 -2.885 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.574 -4.483 0.015 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.014 -3.158 -3.214 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.361 -5.998 0.745 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.802 -4.675 -2.489 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.479 -6.098 -0.505 1.00 0.00 H new ATOM 269 N LEU A 16 -3.044 -0.121 -1.816 1.00 0.00 N ATOM 270 CA LEU A 16 -2.177 0.884 -2.409 1.00 0.00 C ATOM 271 C LEU A 16 -1.059 1.247 -1.436 1.00 0.00 C ATOM 272 O LEU A 16 0.082 1.468 -1.839 1.00 0.00 O ATOM 273 CB LEU A 16 -3.008 2.110 -2.852 1.00 0.00 C ATOM 274 CG LEU A 16 -3.234 3.220 -1.822 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.021 4.128 -1.750 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.474 4.024 -2.181 1.00 0.00 C ATOM 0 H LEU A 16 -3.989 0.203 -1.612 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.703 0.483 -3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.519 2.551 -3.721 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.984 1.754 -3.182 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.384 2.763 -0.844 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.197 4.912 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.147 3.545 -1.458 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.846 4.580 -2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.624 4.810 -1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.344 4.472 -3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.343 3.366 -2.193 1.00 0.00 H new ATOM 288 N LEU A 17 -1.390 1.279 -0.152 1.00 0.00 N ATOM 289 CA LEU A 17 -0.417 1.566 0.887 1.00 0.00 C ATOM 290 C LEU A 17 0.652 0.481 0.927 1.00 0.00 C ATOM 291 O LEU A 17 1.848 0.770 0.873 1.00 0.00 O ATOM 292 CB LEU A 17 -1.120 1.666 2.240 1.00 0.00 C ATOM 293 CG LEU A 17 -0.206 1.909 3.433 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.570 3.202 3.260 1.00 0.00 C ATOM 295 CD2 LEU A 17 -1.018 1.938 4.712 1.00 0.00 C ATOM 0 H LEU A 17 -2.334 1.108 0.194 1.00 0.00 H new ATOM 0 HA LEU A 17 0.066 2.518 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.850 2.474 2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.676 0.744 2.411 1.00 0.00 H new ATOM 0 HG LEU A 17 0.512 1.091 3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.217 3.356 4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.178 3.144 2.357 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.127 4.036 3.175 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.355 2.112 5.560 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.755 2.739 4.657 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.528 0.983 4.841 1.00 0.00 H new ATOM 307 N GLU A 18 0.205 -0.767 1.002 1.00 0.00 N ATOM 308 CA GLU A 18 1.104 -1.913 1.006 1.00 0.00 C ATOM 309 C GLU A 18 2.021 -1.895 -0.211 1.00 0.00 C ATOM 310 O GLU A 18 3.217 -2.163 -0.093 1.00 0.00 O ATOM 311 CB GLU A 18 0.301 -3.212 1.040 1.00 0.00 C ATOM 312 CG GLU A 18 -0.324 -3.505 2.393 1.00 0.00 C ATOM 313 CD GLU A 18 0.716 -3.790 3.457 1.00 0.00 C ATOM 314 OE1 GLU A 18 1.541 -4.705 3.253 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.709 -3.110 4.505 1.00 0.00 O ATOM 0 H GLU A 18 -0.784 -1.011 1.061 1.00 0.00 H new ATOM 0 HA GLU A 18 1.725 -1.854 1.900 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.487 -3.162 0.288 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.954 -4.040 0.763 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.933 -2.655 2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.993 -4.361 2.304 1.00 0.00 H new ATOM 322 N PHE A 19 1.459 -1.563 -1.369 1.00 0.00 N ATOM 323 CA PHE A 19 2.235 -1.469 -2.599 1.00 0.00 C ATOM 324 C PHE A 19 3.324 -0.409 -2.475 1.00 0.00 C ATOM 325 O PHE A 19 4.487 -0.667 -2.781 1.00 0.00 O ATOM 326 CB PHE A 19 1.332 -1.146 -3.790 1.00 0.00 C ATOM 327 CG PHE A 19 2.091 -0.982 -5.075 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.643 -2.080 -5.710 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.272 0.273 -5.636 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.357 -1.935 -6.881 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.990 0.425 -6.804 1.00 0.00 C ATOM 332 CZ PHE A 19 3.531 -0.680 -7.428 1.00 0.00 C ATOM 0 H PHE A 19 0.467 -1.354 -1.481 1.00 0.00 H new ATOM 0 HA PHE A 19 2.705 -2.438 -2.767 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.597 -1.942 -3.908 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.779 -0.230 -3.582 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.513 -3.064 -5.283 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.846 1.140 -5.154 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.779 -2.801 -7.369 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.128 1.408 -7.229 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.091 -0.563 -8.344 1.00 0.00 H new ATOM 342 N LEU A 20 2.933 0.780 -2.027 1.00 0.00 N ATOM 343 CA LEU A 20 3.865 1.892 -1.856 1.00 0.00 C ATOM 344 C LEU A 20 5.020 1.510 -0.935 1.00 0.00 C ATOM 345 O LEU A 20 6.184 1.731 -1.262 1.00 0.00 O ATOM 346 CB LEU A 20 3.131 3.113 -1.295 1.00 0.00 C ATOM 347 CG LEU A 20 2.560 4.093 -2.328 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.886 3.365 -3.481 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.569 5.026 -1.654 1.00 0.00 C ATOM 0 H LEU A 20 1.970 1.000 -1.774 1.00 0.00 H new ATOM 0 HA LEU A 20 4.278 2.137 -2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.312 2.762 -0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.818 3.659 -0.648 1.00 0.00 H new ATOM 0 HG LEU A 20 3.389 4.669 -2.739 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.494 4.093 -4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.612 2.724 -3.981 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.068 2.755 -3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.165 5.721 -2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.756 4.443 -1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.074 5.585 -0.866 1.00 0.00 H new ATOM 361 N LEU A 21 4.689 0.917 0.203 1.00 0.00 N ATOM 362 CA LEU A 21 5.697 0.529 1.188 1.00 0.00 C ATOM 363 C LEU A 21 6.604 -0.557 0.628 1.00 0.00 C ATOM 364 O LEU A 21 7.814 -0.548 0.848 1.00 0.00 O ATOM 365 CB LEU A 21 5.020 0.022 2.461 1.00 0.00 C ATOM 366 CG LEU A 21 3.955 0.951 3.035 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.297 0.320 4.249 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.552 2.304 3.392 1.00 0.00 C ATOM 0 H LEU A 21 3.731 0.693 0.470 1.00 0.00 H new ATOM 0 HA LEU A 21 6.300 1.406 1.423 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.563 -0.945 2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.784 -0.144 3.220 1.00 0.00 H new ATOM 0 HG LEU A 21 3.193 1.108 2.272 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.540 0.997 4.645 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.828 -0.621 3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.050 0.130 5.014 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.774 2.949 3.799 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.338 2.170 4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.973 2.763 2.498 1.00 0.00 H new ATOM 380 N ASP A 22 6.002 -1.489 -0.095 1.00 0.00 N ATOM 381 CA ASP A 22 6.744 -2.586 -0.711 1.00 0.00 C ATOM 382 C ASP A 22 7.662 -2.068 -1.813 1.00 0.00 C ATOM 383 O ASP A 22 8.808 -2.498 -1.939 1.00 0.00 O ATOM 384 CB ASP A 22 5.776 -3.622 -1.289 1.00 0.00 C ATOM 385 CG ASP A 22 6.491 -4.801 -1.913 1.00 0.00 C ATOM 386 OD1 ASP A 22 6.817 -4.735 -3.117 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.725 -5.801 -1.204 1.00 0.00 O ATOM 0 H ASP A 22 4.998 -1.510 -0.272 1.00 0.00 H new ATOM 0 HA ASP A 22 7.355 -3.056 0.059 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.116 -3.979 -0.498 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.145 -3.146 -2.039 1.00 0.00 H new ATOM 392 N PHE A 23 7.152 -1.137 -2.607 1.00 0.00 N ATOM 393 CA PHE A 23 7.907 -0.568 -3.716 1.00 0.00 C ATOM 394 C PHE A 23 9.058 0.283 -3.188 1.00 0.00 C ATOM 395 O PHE A 23 10.166 0.258 -3.726 1.00 0.00 O ATOM 396 CB PHE A 23 6.983 0.276 -4.600 1.00 0.00 C ATOM 397 CG PHE A 23 7.577 0.652 -5.929 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.454 -0.198 -7.017 1.00 0.00 C ATOM 399 CD2 PHE A 23 8.256 1.849 -6.091 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.995 0.141 -8.243 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.799 2.192 -7.314 1.00 0.00 C ATOM 402 CZ PHE A 23 8.669 1.336 -8.391 1.00 0.00 C ATOM 0 H PHE A 23 6.211 -0.757 -2.503 1.00 0.00 H new ATOM 0 HA PHE A 23 8.321 -1.379 -4.315 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.058 -0.276 -4.771 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.717 1.186 -4.063 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.930 -1.136 -6.906 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.362 2.521 -5.252 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.890 -0.529 -9.084 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.325 3.128 -7.428 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.094 1.602 -9.347 1.00 0.00 H new ATOM 412 N CYS A 24 8.785 1.021 -2.124 1.00 0.00 N ATOM 413 CA CYS A 24 9.774 1.892 -1.509 1.00 0.00 C ATOM 414 C CYS A 24 10.349 1.249 -0.250 1.00 0.00 C ATOM 415 O CYS A 24 10.588 1.918 0.759 1.00 0.00 O ATOM 416 CB CYS A 24 9.131 3.227 -1.164 1.00 0.00 C ATOM 417 SG CYS A 24 8.397 4.081 -2.579 1.00 0.00 S ATOM 0 H CYS A 24 7.875 1.033 -1.664 1.00 0.00 H new ATOM 0 HA CYS A 24 10.589 2.052 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.359 3.063 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.883 3.874 -0.713 1.00 0.00 H new ATOM 0 HG CYS A 24 7.874 5.204 -2.185 1.00 0.00 H new