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= -0.0655 F(o=-0.84,f=-0.066) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.220 2.429 -0.438 1.00 0.00 N ATOM 142 CA ALA A 9 -11.954 3.016 -0.856 1.00 0.00 C ATOM 143 C ALA A 9 -10.850 2.676 0.140 1.00 0.00 C ATOM 144 O ALA A 9 -9.692 2.509 -0.234 1.00 0.00 O ATOM 145 CB ALA A 9 -12.093 4.523 -1.006 1.00 0.00 C ATOM 0 HA ALA A 9 -11.682 2.596 -1.824 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.139 4.947 -1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.852 4.746 -1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.388 4.958 -0.051 1.00 0.00 H new ATOM 151 N GLN A 10 -11.227 2.549 1.410 1.00 0.00 N ATOM 152 CA GLN A 10 -10.277 2.211 2.465 1.00 0.00 C ATOM 153 C GLN A 10 -9.794 0.773 2.325 1.00 0.00 C ATOM 154 O GLN A 10 -8.701 0.430 2.771 1.00 0.00 O ATOM 155 CB GLN A 10 -10.906 2.416 3.842 1.00 0.00 C ATOM 156 CG GLN A 10 -11.241 3.866 4.148 1.00 0.00 C ATOM 157 CD GLN A 10 -10.006 4.738 4.243 1.00 0.00 C ATOM 158 OE1 GLN A 10 -9.584 5.295 3.122 1.00 0.00 O flip ATOM 159 NE2 GLN A 10 -9.429 4.903 5.318 1.00 0.00 N flip ATOM 0 H GLN A 10 -12.186 2.676 1.733 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.419 2.876 2.365 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.816 1.820 3.909 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.223 2.041 4.604 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -11.898 4.256 3.371 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.792 3.918 5.087 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -9.786 4.456 6.162 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.594 5.487 5.364 1.00 0.00 H new ATOM 168 N ARG A 11 -10.614 -0.065 1.708 1.00 0.00 N ATOM 169 CA ARG A 11 -10.240 -1.437 1.443 1.00 0.00 C ATOM 170 C ARG A 11 -9.140 -1.475 0.395 1.00 0.00 C ATOM 171 O ARG A 11 -8.126 -2.151 0.566 1.00 0.00 O ATOM 172 CB ARG A 11 -11.467 -2.230 0.986 1.00 0.00 C ATOM 173 CG ARG A 11 -11.145 -3.335 0.002 1.00 0.00 C ATOM 174 CD ARG A 11 -12.357 -4.208 -0.281 1.00 0.00 C ATOM 175 NE ARG A 11 -12.930 -4.774 0.940 1.00 0.00 N ATOM 176 CZ ARG A 11 -14.012 -5.550 0.968 1.00 0.00 C ATOM 177 NH1 ARG A 11 -14.616 -5.900 -0.162 1.00 0.00 N ATOM 178 NH2 ARG A 11 -14.487 -5.980 2.128 1.00 0.00 N ATOM 0 H ARG A 11 -11.547 0.188 1.382 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.859 -1.896 2.355 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.954 -2.664 1.859 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.182 -1.545 0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.785 -2.899 -0.930 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.338 -3.951 0.398 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.115 -3.618 -0.796 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.071 -5.016 -0.954 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.472 -4.561 1.826 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.251 -5.574 -1.057 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.444 -6.495 -0.135 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.024 -5.717 2.998 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.316 -6.574 2.151 1.00 0.00 H new ATOM 192 N ILE A 12 -9.337 -0.719 -0.674 1.00 0.00 N ATOM 193 CA ILE A 12 -8.350 -0.637 -1.733 1.00 0.00 C ATOM 194 C ILE A 12 -7.087 0.043 -1.208 1.00 0.00 C ATOM 195 O ILE A 12 -5.969 -0.305 -1.594 1.00 0.00 O ATOM 196 CB ILE A 12 -8.897 0.141 -2.950 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.222 -0.470 -3.415 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.882 0.137 -4.086 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.881 0.289 -4.547 1.00 0.00 C ATOM 0 H ILE A 12 -10.172 -0.154 -0.829 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.114 -1.650 -2.058 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.074 1.174 -2.652 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.046 -1.498 -3.733 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.909 -0.511 -2.570 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.284 0.690 -4.935 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.958 0.609 -3.750 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.676 -0.890 -4.386 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.814 -0.204 -4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.090 1.310 -4.227 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.214 0.308 -5.409 1.00 0.00 H new ATOM 211 N LEU A 13 -7.287 1.001 -0.302 1.00 0.00 N ATOM 212 CA LEU A 13 -6.194 1.731 0.325 1.00 0.00 C ATOM 213 C LEU A 13 -5.199 0.786 0.990 1.00 0.00 C ATOM 214 O LEU A 13 -3.999 1.033 0.957 1.00 0.00 O ATOM 215 CB LEU A 13 -6.734 2.723 1.360 1.00 0.00 C ATOM 216 CG LEU A 13 -5.668 3.547 2.091 1.00 0.00 C ATOM 217 CD1 LEU A 13 -4.946 4.473 1.125 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.293 4.341 3.225 1.00 0.00 C ATOM 0 H LEU A 13 -8.212 1.290 0.015 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.674 2.278 -0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.420 3.407 0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.315 2.172 2.100 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.936 2.859 2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.194 5.048 1.665 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.461 3.882 0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.664 5.154 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.521 4.920 3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.048 5.017 2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.759 3.657 3.934 1.00 0.00 H new ATOM 230 N ILE A 14 -5.701 -0.290 1.589 1.00 0.00 N ATOM 231 CA ILE A 14 -4.842 -1.291 2.215 1.00 0.00 C ATOM 232 C ILE A 14 -3.840 -1.843 1.205 1.00 0.00 C ATOM 233 O ILE A 14 -2.641 -1.922 1.474 1.00 0.00 O ATOM 234 CB ILE A 14 -5.678 -2.453 2.791 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.714 -1.915 3.782 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.779 -3.487 3.457 1.00 0.00 C ATOM 237 CD1 ILE A 14 -6.112 -1.240 4.997 1.00 0.00 C ATOM 0 H ILE A 14 -6.699 -0.491 1.654 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.305 -0.804 3.029 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.203 -2.944 1.971 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.360 -1.204 3.267 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.347 -2.738 4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.390 -4.297 3.856 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.079 -3.887 2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.224 -3.017 4.269 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.910 -0.887 5.650 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.490 -1.953 5.538 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.502 -0.394 4.679 1.00 0.00 H new ATOM 249 N PHE A 15 -4.343 -2.188 0.030 1.00 0.00 N ATOM 250 CA PHE A 15 -3.513 -2.737 -1.033 1.00 0.00 C ATOM 251 C PHE A 15 -2.575 -1.671 -1.588 1.00 0.00 C ATOM 252 O PHE A 15 -1.424 -1.955 -1.922 1.00 0.00 O ATOM 253 CB PHE A 15 -4.394 -3.302 -2.145 1.00 0.00 C ATOM 254 CG PHE A 15 -5.253 -4.450 -1.697 1.00 0.00 C ATOM 255 CD1 PHE A 15 -4.766 -5.745 -1.718 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.545 -4.232 -1.247 1.00 0.00 C ATOM 257 CE1 PHE A 15 -5.552 -6.803 -1.303 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.337 -5.285 -0.831 1.00 0.00 C ATOM 259 CZ PHE A 15 -6.838 -6.572 -0.856 1.00 0.00 C ATOM 0 H PHE A 15 -5.329 -2.097 -0.213 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.906 -3.543 -0.620 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.033 -2.508 -2.531 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.761 -3.631 -2.969 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.760 -5.931 -2.063 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.938 -3.226 -1.221 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.161 -7.809 -1.328 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.344 -5.102 -0.487 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.452 -7.397 -0.526 1.00 0.00 H new ATOM 269 N LEU A 16 -3.079 -0.448 -1.685 1.00 0.00 N ATOM 270 CA LEU A 16 -2.272 0.684 -2.125 1.00 0.00 C ATOM 271 C LEU A 16 -1.144 0.935 -1.138 1.00 0.00 C ATOM 272 O LEU A 16 0.004 1.112 -1.529 1.00 0.00 O ATOM 273 CB LEU A 16 -3.130 1.946 -2.249 1.00 0.00 C ATOM 274 CG LEU A 16 -4.380 1.799 -3.112 1.00 0.00 C ATOM 275 CD1 LEU A 16 -5.150 3.109 -3.165 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.014 1.336 -4.513 1.00 0.00 C ATOM 0 H LEU A 16 -4.047 -0.213 -1.464 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.854 0.445 -3.103 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.432 2.260 -1.250 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.515 2.745 -2.662 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.021 1.042 -2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.038 2.984 -3.785 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.449 3.397 -2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.516 3.887 -3.591 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.919 1.238 -5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.350 2.066 -4.976 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.509 0.372 -4.457 1.00 0.00 H new ATOM 288 N LEU A 17 -1.490 0.935 0.141 1.00 0.00 N ATOM 289 CA LEU A 17 -0.522 1.121 1.215 1.00 0.00 C ATOM 290 C LEU A 17 0.621 0.124 1.096 1.00 0.00 C ATOM 291 O LEU A 17 1.790 0.511 1.051 1.00 0.00 O ATOM 292 CB LEU A 17 -1.219 0.959 2.567 1.00 0.00 C ATOM 293 CG LEU A 17 -0.302 0.992 3.790 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.384 2.344 3.915 1.00 0.00 C ATOM 295 CD2 LEU A 17 -1.096 0.669 5.045 1.00 0.00 C ATOM 0 H LEU A 17 -2.449 0.806 0.465 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.106 2.125 1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.961 1.750 2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.760 0.013 2.566 1.00 0.00 H new ATOM 0 HG LEU A 17 0.473 0.236 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.031 2.344 4.792 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.982 2.533 3.023 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.369 3.126 4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.434 0.695 5.911 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.890 1.405 5.173 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.534 -0.325 4.953 1.00 0.00 H new ATOM 307 N GLU A 18 0.271 -1.156 1.032 1.00 0.00 N ATOM 308 CA GLU A 18 1.255 -2.221 0.891 1.00 0.00 C ATOM 309 C GLU A 18 2.133 -2.001 -0.340 1.00 0.00 C ATOM 310 O GLU A 18 3.336 -2.252 -0.307 1.00 0.00 O ATOM 311 CB GLU A 18 0.560 -3.580 0.795 1.00 0.00 C ATOM 312 CG GLU A 18 -0.216 -3.965 2.043 1.00 0.00 C ATOM 313 CD GLU A 18 0.658 -4.033 3.278 1.00 0.00 C ATOM 314 OE1 GLU A 18 1.711 -4.705 3.234 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.295 -3.424 4.304 1.00 0.00 O ATOM 0 H GLU A 18 -0.695 -1.482 1.076 1.00 0.00 H new ATOM 0 HA GLU A 18 1.892 -2.205 1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.122 -3.569 -0.056 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.309 -4.346 0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.014 -3.241 2.207 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.691 -4.933 1.886 1.00 0.00 H new ATOM 322 N PHE A 19 1.522 -1.537 -1.423 1.00 0.00 N ATOM 323 CA PHE A 19 2.250 -1.257 -2.654 1.00 0.00 C ATOM 324 C PHE A 19 3.200 -0.076 -2.461 1.00 0.00 C ATOM 325 O PHE A 19 4.376 -0.148 -2.823 1.00 0.00 O ATOM 326 CB PHE A 19 1.269 -0.965 -3.794 1.00 0.00 C ATOM 327 CG PHE A 19 1.934 -0.705 -5.117 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.433 -1.754 -5.872 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.066 0.586 -5.599 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.048 -1.520 -7.085 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.681 0.828 -6.810 1.00 0.00 C ATOM 332 CZ PHE A 19 3.174 -0.227 -7.555 1.00 0.00 C ATOM 0 H PHE A 19 0.521 -1.346 -1.474 1.00 0.00 H new ATOM 0 HA PHE A 19 2.840 -2.136 -2.913 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.588 -1.810 -3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.663 -0.099 -3.526 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.340 -2.766 -5.507 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.683 1.413 -5.020 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.430 -2.346 -7.666 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.777 1.840 -7.175 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.657 -0.041 -8.503 1.00 0.00 H new ATOM 342 N LEU A 20 2.678 0.994 -1.876 1.00 0.00 N ATOM 343 CA LEU A 20 3.440 2.215 -1.650 1.00 0.00 C ATOM 344 C LEU A 20 4.671 1.970 -0.783 1.00 0.00 C ATOM 345 O LEU A 20 5.777 2.344 -1.161 1.00 0.00 O ATOM 346 CB LEU A 20 2.547 3.273 -0.999 1.00 0.00 C ATOM 347 CG LEU A 20 1.838 4.238 -1.960 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.209 3.499 -3.133 1.00 0.00 C ATOM 349 CD2 LEU A 20 0.776 5.020 -1.210 1.00 0.00 C ATOM 0 H LEU A 20 1.714 1.040 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 20 3.787 2.570 -2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.790 2.764 -0.402 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.155 3.859 -0.310 1.00 0.00 H new ATOM 0 HG LEU A 20 2.584 4.924 -2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.716 4.214 -3.792 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.984 2.969 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.476 2.783 -2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.275 5.704 -1.896 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.046 4.330 -0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.243 5.590 -0.406 1.00 0.00 H new ATOM 361 N LEU A 21 4.487 1.330 0.367 1.00 0.00 N ATOM 362 CA LEU A 21 5.600 1.108 1.290 1.00 0.00 C ATOM 363 C LEU A 21 6.630 0.155 0.692 1.00 0.00 C ATOM 364 O LEU A 21 7.830 0.305 0.912 1.00 0.00 O ATOM 365 CB LEU A 21 5.097 0.607 2.655 1.00 0.00 C ATOM 366 CG LEU A 21 4.208 -0.639 2.638 1.00 0.00 C ATOM 367 CD1 LEU A 21 5.038 -1.915 2.628 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.267 -0.631 3.828 1.00 0.00 C ATOM 0 H LEU A 21 3.591 0.959 0.682 1.00 0.00 H new ATOM 0 HA LEU A 21 6.095 2.066 1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.963 0.400 3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.543 1.415 3.132 1.00 0.00 H new ATOM 0 HG LEU A 21 3.620 -0.617 1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.375 -2.780 2.616 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.671 -1.930 1.741 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.663 -1.949 3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.641 -1.523 3.803 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.847 -0.621 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.636 0.257 3.787 1.00 0.00 H new ATOM 380 N ASP A 22 6.157 -0.802 -0.095 1.00 0.00 N ATOM 381 CA ASP A 22 7.031 -1.778 -0.734 1.00 0.00 C ATOM 382 C ASP A 22 7.844 -1.111 -1.841 1.00 0.00 C ATOM 383 O ASP A 22 8.992 -1.478 -2.105 1.00 0.00 O ATOM 384 CB ASP A 22 6.192 -2.927 -1.298 1.00 0.00 C ATOM 385 CG ASP A 22 7.021 -4.021 -1.935 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.386 -3.880 -3.117 1.00 0.00 O ATOM 387 OD2 ASP A 22 7.287 -5.043 -1.263 1.00 0.00 O ATOM 0 H ASP A 22 5.167 -0.924 -0.307 1.00 0.00 H new ATOM 0 HA ASP A 22 7.725 -2.179 0.005 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.592 -3.357 -0.496 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.497 -2.530 -2.038 1.00 0.00 H new ATOM 392 N PHE A 23 7.241 -0.114 -2.470 1.00 0.00 N ATOM 393 CA PHE A 23 7.885 0.633 -3.539 1.00 0.00 C ATOM 394 C PHE A 23 8.821 1.697 -2.962 1.00 0.00 C ATOM 395 O PHE A 23 9.948 1.867 -3.427 1.00 0.00 O ATOM 396 CB PHE A 23 6.815 1.283 -4.424 1.00 0.00 C ATOM 397 CG PHE A 23 7.352 1.965 -5.651 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.620 1.238 -6.799 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.582 3.331 -5.658 1.00 0.00 C ATOM 400 CE1 PHE A 23 8.109 1.861 -7.932 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.069 3.959 -6.787 1.00 0.00 C ATOM 402 CZ PHE A 23 8.334 3.224 -7.926 1.00 0.00 C ATOM 0 H PHE A 23 6.294 0.199 -2.255 1.00 0.00 H new ATOM 0 HA PHE A 23 8.482 -0.051 -4.143 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.102 0.518 -4.731 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.264 2.012 -3.830 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.445 0.172 -6.809 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.378 3.911 -4.770 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.315 1.283 -8.821 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.243 5.025 -6.780 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.716 3.714 -8.810 1.00 0.00 H new ATOM 412 N CYS A 24 8.343 2.397 -1.937 1.00 0.00 N ATOM 413 CA CYS A 24 9.089 3.490 -1.318 1.00 0.00 C ATOM 414 C CYS A 24 10.363 2.989 -0.641 1.00 0.00 C ATOM 415 O CYS A 24 11.402 3.649 -0.694 1.00 0.00 O ATOM 416 CB CYS A 24 8.206 4.220 -0.300 1.00 0.00 C ATOM 417 SG CYS A 24 9.005 5.627 0.507 1.00 0.00 S ATOM 0 H CYS A 24 7.432 2.224 -1.513 1.00 0.00 H new ATOM 0 HA CYS A 24 9.381 4.183 -2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.304 4.569 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.890 3.510 0.464 1.00 0.00 H new ATOM 0 HG CYS A 24 8.176 6.175 1.345 1.00 0.00 H new