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= -1.89! C(o=-1.9!,f=-7.7!) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.787 1.814 -0.338 1.00 0.00 N ATOM 142 CA ALA A 9 -12.733 2.535 -1.031 1.00 0.00 C ATOM 143 C ALA A 9 -11.509 2.667 -0.134 1.00 0.00 C ATOM 144 O ALA A 9 -10.371 2.636 -0.602 1.00 0.00 O ATOM 145 CB ALA A 9 -13.224 3.906 -1.471 1.00 0.00 C ATOM 0 HA ALA A 9 -12.453 1.972 -1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.421 4.431 -1.988 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.074 3.790 -2.144 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.530 4.481 -0.597 1.00 0.00 H new ATOM 151 N GLN A 10 -11.750 2.790 1.165 1.00 0.00 N ATOM 152 CA GLN A 10 -10.669 2.949 2.128 1.00 0.00 C ATOM 153 C GLN A 10 -9.904 1.643 2.316 1.00 0.00 C ATOM 154 O GLN A 10 -8.734 1.650 2.701 1.00 0.00 O ATOM 155 CB GLN A 10 -11.205 3.436 3.476 1.00 0.00 C ATOM 156 CG GLN A 10 -12.041 4.711 3.402 1.00 0.00 C ATOM 157 CD GLN A 10 -11.309 5.898 2.788 1.00 0.00 C ATOM 158 OE1 GLN A 10 -10.461 5.751 1.908 1.00 0.00 O ATOM 159 NE2 GLN A 10 -11.630 7.091 3.259 1.00 0.00 N ATOM 0 H GLN A 10 -12.684 2.783 1.575 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.985 3.699 1.731 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.810 2.645 3.919 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.363 3.607 4.147 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.940 4.510 2.819 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.366 4.979 4.407 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.337 7.178 3.989 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -11.170 7.925 2.893 1.00 0.00 H new ATOM 168 N ARG A 11 -10.558 0.519 2.042 1.00 0.00 N ATOM 169 CA ARG A 11 -9.895 -0.774 2.140 1.00 0.00 C ATOM 170 C ARG A 11 -8.997 -0.994 0.928 1.00 0.00 C ATOM 171 O ARG A 11 -8.073 -1.804 0.964 1.00 0.00 O ATOM 172 CB ARG A 11 -10.903 -1.922 2.268 1.00 0.00 C ATOM 173 CG ARG A 11 -11.575 -2.312 0.963 1.00 0.00 C ATOM 174 CD ARG A 11 -12.355 -3.603 1.112 1.00 0.00 C ATOM 175 NE ARG A 11 -11.495 -4.701 1.545 1.00 0.00 N ATOM 176 CZ ARG A 11 -11.944 -5.853 2.035 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.249 -6.074 2.136 1.00 0.00 N ATOM 178 NH2 ARG A 11 -11.084 -6.785 2.421 1.00 0.00 N ATOM 0 H ARG A 11 -11.535 0.478 1.754 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.287 -0.768 3.045 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.392 -2.795 2.675 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.671 -1.637 2.988 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.245 -1.514 0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.822 -2.427 0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.159 -3.462 1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.822 -3.859 0.161 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.486 -4.576 1.467 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.912 -5.359 1.837 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.589 -6.959 2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.081 -6.618 2.342 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.425 -7.670 2.797 1.00 0.00 H new ATOM 192 N ILE A 12 -9.267 -0.260 -0.146 1.00 0.00 N ATOM 193 CA ILE A 12 -8.427 -0.318 -1.333 1.00 0.00 C ATOM 194 C ILE A 12 -7.072 0.303 -1.020 1.00 0.00 C ATOM 195 O ILE A 12 -6.043 -0.100 -1.565 1.00 0.00 O ATOM 196 CB ILE A 12 -9.073 0.416 -2.533 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.456 -0.166 -2.843 1.00 0.00 C ATOM 198 CG2 ILE A 12 -8.177 0.336 -3.763 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.442 -1.645 -3.167 1.00 0.00 C ATOM 0 H ILE A 12 -10.058 0.379 -0.218 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.308 -1.365 -1.612 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.192 1.465 -2.262 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -11.110 0.002 -1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.887 0.376 -3.685 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.652 0.859 -4.593 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.216 0.801 -3.544 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.022 -0.709 -4.033 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.458 -1.982 -3.375 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.816 -1.820 -4.042 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.042 -2.200 -2.318 1.00 0.00 H new ATOM 211 N LEU A 13 -7.085 1.270 -0.103 1.00 0.00 N ATOM 212 CA LEU A 13 -5.869 1.927 0.343 1.00 0.00 C ATOM 213 C LEU A 13 -4.898 0.922 0.944 1.00 0.00 C ATOM 214 O LEU A 13 -3.692 1.115 0.886 1.00 0.00 O ATOM 215 CB LEU A 13 -6.183 3.012 1.376 1.00 0.00 C ATOM 216 CG LEU A 13 -7.063 4.162 0.884 1.00 0.00 C ATOM 217 CD1 LEU A 13 -7.310 5.154 2.010 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.420 4.856 -0.307 1.00 0.00 C ATOM 0 H LEU A 13 -7.934 1.614 0.345 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.407 2.389 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.673 2.544 2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.242 3.428 1.737 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.021 3.753 0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.938 5.968 1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.812 4.650 2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.358 5.557 2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.061 5.671 -0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.449 5.255 -0.015 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.289 4.140 -1.118 1.00 0.00 H new ATOM 230 N ILE A 14 -5.432 -0.152 1.518 1.00 0.00 N ATOM 231 CA ILE A 14 -4.606 -1.202 2.096 1.00 0.00 C ATOM 232 C ILE A 14 -3.720 -1.827 1.029 1.00 0.00 C ATOM 233 O ILE A 14 -2.512 -1.968 1.209 1.00 0.00 O ATOM 234 CB ILE A 14 -5.473 -2.300 2.737 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.440 -1.683 3.747 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.600 -3.354 3.404 1.00 0.00 C ATOM 237 CD1 ILE A 14 -5.760 -0.978 4.900 1.00 0.00 C ATOM 0 H ILE A 14 -6.436 -0.316 1.594 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.986 -0.746 2.868 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.052 -2.788 1.953 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.085 -0.972 3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.084 -2.468 4.144 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.233 -4.121 3.851 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.948 -3.810 2.660 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.994 -2.886 4.180 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.514 -0.568 5.571 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.137 -1.688 5.444 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.138 -0.170 4.516 1.00 0.00 H new ATOM 249 N PHE A 15 -4.335 -2.174 -0.093 1.00 0.00 N ATOM 250 CA PHE A 15 -3.628 -2.798 -1.202 1.00 0.00 C ATOM 251 C PHE A 15 -2.600 -1.837 -1.771 1.00 0.00 C ATOM 252 O PHE A 15 -1.460 -2.213 -2.056 1.00 0.00 O ATOM 253 CB PHE A 15 -4.621 -3.203 -2.290 1.00 0.00 C ATOM 254 CG PHE A 15 -5.809 -3.957 -1.763 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.645 -4.989 -0.854 1.00 0.00 C ATOM 256 CD2 PHE A 15 -7.092 -3.620 -2.163 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.737 -5.673 -0.358 1.00 0.00 C ATOM 258 CE2 PHE A 15 -8.188 -4.300 -1.668 1.00 0.00 C ATOM 259 CZ PHE A 15 -8.009 -5.328 -0.764 1.00 0.00 C ATOM 0 H PHE A 15 -5.331 -2.032 -0.260 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.115 -3.689 -0.838 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.968 -2.308 -2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.108 -3.819 -3.029 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.652 -5.262 -0.529 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.237 -2.816 -2.870 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.595 -6.478 0.348 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.183 -4.028 -1.988 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.864 -5.861 -0.375 1.00 0.00 H new ATOM 269 N LEU A 16 -3.018 -0.592 -1.928 1.00 0.00 N ATOM 270 CA LEU A 16 -2.133 0.460 -2.403 1.00 0.00 C ATOM 271 C LEU A 16 -0.971 0.643 -1.437 1.00 0.00 C ATOM 272 O LEU A 16 0.177 0.749 -1.851 1.00 0.00 O ATOM 273 CB LEU A 16 -2.894 1.779 -2.548 1.00 0.00 C ATOM 274 CG LEU A 16 -4.202 1.697 -3.335 1.00 0.00 C ATOM 275 CD1 LEU A 16 -4.849 3.068 -3.434 1.00 0.00 C ATOM 276 CD2 LEU A 16 -3.964 1.117 -4.720 1.00 0.00 C ATOM 0 H LEU A 16 -3.970 -0.283 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.747 0.168 -3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.112 2.165 -1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.242 2.504 -3.035 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.881 1.032 -2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.779 2.992 -3.997 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.061 3.443 -2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.172 3.754 -3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.909 1.068 -5.261 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.266 1.752 -5.265 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.547 0.114 -4.628 1.00 0.00 H new ATOM 288 N LEU A 17 -1.285 0.659 -0.147 1.00 0.00 N ATOM 289 CA LEU A 17 -0.284 0.842 0.899 1.00 0.00 C ATOM 290 C LEU A 17 0.748 -0.282 0.851 1.00 0.00 C ATOM 291 O LEU A 17 1.945 -0.036 0.975 1.00 0.00 O ATOM 292 CB LEU A 17 -0.965 0.892 2.276 1.00 0.00 C ATOM 293 CG LEU A 17 -0.232 1.690 3.366 1.00 0.00 C ATOM 294 CD1 LEU A 17 -1.156 1.927 4.547 1.00 0.00 C ATOM 295 CD2 LEU A 17 1.027 0.972 3.830 1.00 0.00 C ATOM 0 H LEU A 17 -2.236 0.546 0.203 1.00 0.00 H new ATOM 0 HA LEU A 17 0.232 1.787 0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.961 1.318 2.151 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.098 -0.130 2.630 1.00 0.00 H new ATOM 0 HG LEU A 17 0.064 2.647 2.938 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.628 2.493 5.314 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.030 2.489 4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.475 0.969 4.958 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.520 1.564 4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.761 -0.004 4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.703 0.840 2.985 1.00 0.00 H new ATOM 307 N GLU A 18 0.282 -1.513 0.645 1.00 0.00 N ATOM 308 CA GLU A 18 1.180 -2.664 0.554 1.00 0.00 C ATOM 309 C GLU A 18 2.123 -2.525 -0.638 1.00 0.00 C ATOM 310 O GLU A 18 3.202 -3.119 -0.669 1.00 0.00 O ATOM 311 CB GLU A 18 0.388 -3.969 0.460 1.00 0.00 C ATOM 312 CG GLU A 18 -0.469 -4.244 1.685 1.00 0.00 C ATOM 313 CD GLU A 18 -1.124 -5.606 1.647 1.00 0.00 C ATOM 314 OE1 GLU A 18 -1.994 -5.831 0.782 1.00 0.00 O ATOM 315 OE2 GLU A 18 -0.777 -6.460 2.492 1.00 0.00 O ATOM 0 H GLU A 18 -0.707 -1.739 0.538 1.00 0.00 H new ATOM 0 HA GLU A 18 1.779 -2.693 1.464 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.252 -3.934 -0.422 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.082 -4.797 0.318 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.149 -4.168 2.580 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.240 -3.477 1.763 1.00 0.00 H new ATOM 322 N PHE A 19 1.706 -1.740 -1.619 1.00 0.00 N ATOM 323 CA PHE A 19 2.565 -1.403 -2.742 1.00 0.00 C ATOM 324 C PHE A 19 3.462 -0.226 -2.378 1.00 0.00 C ATOM 325 O PHE A 19 4.668 -0.254 -2.607 1.00 0.00 O ATOM 326 CB PHE A 19 1.730 -1.058 -3.975 1.00 0.00 C ATOM 327 CG PHE A 19 2.563 -0.593 -5.131 1.00 0.00 C ATOM 328 CD1 PHE A 19 3.371 -1.483 -5.818 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.552 0.737 -5.519 1.00 0.00 C ATOM 330 CE1 PHE A 19 4.154 -1.055 -6.869 1.00 0.00 C ATOM 331 CE2 PHE A 19 3.331 1.169 -6.572 1.00 0.00 C ATOM 332 CZ PHE A 19 4.133 0.271 -7.247 1.00 0.00 C ATOM 0 H PHE A 19 0.776 -1.324 -1.660 1.00 0.00 H new ATOM 0 HA PHE A 19 3.185 -2.269 -2.974 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.156 -1.935 -4.276 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.011 -0.281 -3.715 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.388 -2.523 -5.528 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.927 1.443 -4.992 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.783 -1.757 -7.396 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.314 2.208 -6.868 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.744 0.607 -8.072 1.00 0.00 H new ATOM 342 N LEU A 20 2.855 0.798 -1.796 1.00 0.00 N ATOM 343 CA LEU A 20 3.558 2.024 -1.432 1.00 0.00 C ATOM 344 C LEU A 20 4.701 1.756 -0.457 1.00 0.00 C ATOM 345 O LEU A 20 5.770 2.351 -0.579 1.00 0.00 O ATOM 346 CB LEU A 20 2.579 3.030 -0.825 1.00 0.00 C ATOM 347 CG LEU A 20 1.457 3.490 -1.758 1.00 0.00 C ATOM 348 CD1 LEU A 20 0.455 4.344 -1.001 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.023 4.255 -2.944 1.00 0.00 C ATOM 0 H LEU A 20 1.862 0.805 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 20 3.990 2.439 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.131 2.586 0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.139 3.906 -0.497 1.00 0.00 H new ATOM 0 HG LEU A 20 0.942 2.607 -2.137 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.337 4.663 -1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.023 3.762 -0.187 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.959 5.220 -0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.208 4.573 -3.594 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.565 5.131 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.702 3.611 -3.502 1.00 0.00 H new ATOM 361 N LEU A 21 4.486 0.856 0.499 1.00 0.00 N ATOM 362 CA LEU A 21 5.521 0.535 1.475 1.00 0.00 C ATOM 363 C LEU A 21 6.703 -0.149 0.797 1.00 0.00 C ATOM 364 O LEU A 21 7.847 0.016 1.214 1.00 0.00 O ATOM 365 CB LEU A 21 4.961 -0.317 2.630 1.00 0.00 C ATOM 366 CG LEU A 21 4.338 -1.665 2.248 1.00 0.00 C ATOM 367 CD1 LEU A 21 5.397 -2.752 2.115 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.289 -2.073 3.271 1.00 0.00 C ATOM 0 H LEU A 21 3.613 0.341 0.618 1.00 0.00 H new ATOM 0 HA LEU A 21 5.877 1.469 1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.768 -0.503 3.339 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.207 0.271 3.153 1.00 0.00 H new ATOM 0 HG LEU A 21 3.859 -1.545 1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.920 -3.694 1.843 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.112 -2.471 1.341 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.918 -2.870 3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.856 -3.032 2.986 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.754 -2.162 4.253 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.504 -1.317 3.309 1.00 0.00 H new ATOM 380 N ASP A 22 6.423 -0.896 -0.267 1.00 0.00 N ATOM 381 CA ASP A 22 7.472 -1.574 -1.017 1.00 0.00 C ATOM 382 C ASP A 22 8.141 -0.601 -1.974 1.00 0.00 C ATOM 383 O ASP A 22 9.344 -0.675 -2.221 1.00 0.00 O ATOM 384 CB ASP A 22 6.913 -2.768 -1.794 1.00 0.00 C ATOM 385 CG ASP A 22 7.973 -3.454 -2.638 1.00 0.00 C ATOM 386 OD1 ASP A 22 8.764 -4.251 -2.084 1.00 0.00 O ATOM 387 OD2 ASP A 22 8.016 -3.205 -3.863 1.00 0.00 O ATOM 0 H ASP A 22 5.481 -1.046 -0.627 1.00 0.00 H new ATOM 0 HA ASP A 22 8.209 -1.946 -0.305 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.488 -3.487 -1.094 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.101 -2.431 -2.438 1.00 0.00 H new ATOM 392 N PHE A 23 7.343 0.310 -2.509 1.00 0.00 N ATOM 393 CA PHE A 23 7.845 1.356 -3.382 1.00 0.00 C ATOM 394 C PHE A 23 8.792 2.262 -2.602 1.00 0.00 C ATOM 395 O PHE A 23 9.896 2.563 -3.056 1.00 0.00 O ATOM 396 CB PHE A 23 6.674 2.166 -3.952 1.00 0.00 C ATOM 397 CG PHE A 23 7.046 3.075 -5.089 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.492 4.364 -4.849 1.00 0.00 C ATOM 399 CD2 PHE A 23 6.942 2.639 -6.399 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.829 5.201 -5.895 1.00 0.00 C ATOM 401 CE2 PHE A 23 7.276 3.472 -7.450 1.00 0.00 C ATOM 402 CZ PHE A 23 7.721 4.754 -7.197 1.00 0.00 C ATOM 0 H PHE A 23 6.336 0.344 -2.351 1.00 0.00 H new ATOM 0 HA PHE A 23 8.391 0.906 -4.211 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.902 1.476 -4.292 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.238 2.764 -3.152 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.577 4.719 -3.833 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.596 1.636 -6.602 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.177 6.204 -5.695 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.189 3.121 -8.468 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.984 5.407 -8.016 1.00 0.00 H new ATOM 412 N CYS A 24 8.358 2.671 -1.417 1.00 0.00 N ATOM 413 CA CYS A 24 9.166 3.515 -0.549 1.00 0.00 C ATOM 414 C CYS A 24 10.402 2.761 -0.067 1.00 0.00 C ATOM 415 O CYS A 24 11.534 3.173 -0.330 1.00 0.00 O ATOM 416 CB CYS A 24 8.337 3.995 0.647 1.00 0.00 C ATOM 417 SG CYS A 24 9.219 5.102 1.772 1.00 0.00 S ATOM 0 H CYS A 24 7.444 2.429 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 24 9.493 4.384 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.449 4.506 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.993 3.126 1.208 1.00 0.00 H new ATOM 0 HG CYS A 24 8.430 5.450 2.745 1.00 0.00 H new