USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 177 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 59:sc= 0.46 USER MOD Single : A 16 HIS : no HE2:sc= -0.903 K(o=-0.9,f=-1.6) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 116:sc= -0.264 USER MOD ----------------------------------------------------------------- ATOM 175 N PHE A 11 -2.068 -10.407 -5.904 1.00 61.31 N ATOM 176 CA PHE A 11 -2.653 -11.165 -7.004 1.00 20.41 C ATOM 177 C PHE A 11 -1.944 -12.505 -7.179 1.00 22.01 C ATOM 178 O PHE A 11 -2.563 -13.504 -7.547 1.00 44.43 O ATOM 179 CB PHE A 11 -2.576 -10.361 -8.303 1.00 70.24 C ATOM 180 CG PHE A 11 -3.788 -10.517 -9.177 1.00 43.23 C ATOM 181 CD1 PHE A 11 -4.571 -9.421 -9.499 1.00 53.44 C ATOM 182 CD2 PHE A 11 -4.143 -11.760 -9.676 1.00 53.42 C ATOM 183 CE1 PHE A 11 -5.687 -9.560 -10.304 1.00 22.24 C ATOM 184 CE2 PHE A 11 -5.257 -11.905 -10.481 1.00 72.31 C ATOM 185 CZ PHE A 11 -6.031 -10.805 -10.794 1.00 43.42 C ATOM 0 HA PHE A 11 -3.699 -11.356 -6.765 1.00 20.41 H new ATOM 0 HB2 PHE A 11 -2.446 -9.306 -8.061 1.00 70.24 H new ATOM 0 HB3 PHE A 11 -1.693 -10.671 -8.861 1.00 70.24 H new ATOM 0 HD1 PHE A 11 -4.307 -8.446 -9.117 1.00 53.44 H new ATOM 0 HD2 PHE A 11 -3.543 -12.625 -9.433 1.00 53.42 H new ATOM 0 HE1 PHE A 11 -6.288 -8.697 -10.549 1.00 22.24 H new ATOM 0 HE2 PHE A 11 -5.522 -12.879 -10.865 1.00 72.31 H new ATOM 0 HZ PHE A 11 -6.903 -10.918 -11.421 1.00 43.42 H new ATOM 195 N ARG A 12 -0.642 -12.518 -6.913 1.00 2.34 N ATOM 196 CA ARG A 12 0.153 -13.733 -7.042 1.00 73.20 C ATOM 197 C ARG A 12 0.228 -14.478 -5.712 1.00 51.23 C ATOM 198 O ARG A 12 1.081 -14.188 -4.873 1.00 61.12 O ATOM 199 CB ARG A 12 1.563 -13.397 -7.531 1.00 13.32 C ATOM 200 CG ARG A 12 2.561 -14.526 -7.335 1.00 71.11 C ATOM 201 CD ARG A 12 3.813 -14.314 -8.172 1.00 31.31 C ATOM 202 NE ARG A 12 4.412 -13.003 -7.938 1.00 24.44 N ATOM 203 CZ ARG A 12 5.157 -12.715 -6.876 1.00 11.11 C ATOM 204 NH1 ARG A 12 5.392 -13.640 -5.956 1.00 64.20 N ATOM 205 NH2 ARG A 12 5.668 -11.499 -6.733 1.00 40.31 N ATOM 0 H ARG A 12 -0.115 -11.700 -6.607 1.00 2.34 H new ATOM 0 HA ARG A 12 -0.333 -14.379 -7.773 1.00 73.20 H new ATOM 0 HB2 ARG A 12 1.520 -13.141 -8.590 1.00 13.32 H new ATOM 0 HB3 ARG A 12 1.920 -12.512 -7.004 1.00 13.32 H new ATOM 0 HG2 ARG A 12 2.833 -14.594 -6.282 1.00 71.11 H new ATOM 0 HG3 ARG A 12 2.097 -15.474 -7.606 1.00 71.11 H new ATOM 0 HD2 ARG A 12 4.540 -15.092 -7.939 1.00 31.31 H new ATOM 0 HD3 ARG A 12 3.564 -14.416 -9.228 1.00 31.31 H new ATOM 0 HE ARG A 12 4.250 -12.269 -8.627 1.00 24.44 H new ATOM 0 HH11 ARG A 12 5.001 -14.576 -6.062 1.00 64.20 H new ATOM 0 HH12 ARG A 12 5.964 -13.416 -5.142 1.00 64.20 H new ATOM 0 HH21 ARG A 12 5.489 -10.784 -7.439 1.00 40.31 H new ATOM 0 HH22 ARG A 12 6.240 -11.279 -5.918 1.00 40.31 H new ATOM 219 N LYS A 13 -0.671 -15.438 -5.526 1.00 71.43 N ATOM 220 CA LYS A 13 -0.708 -16.226 -4.300 1.00 5.13 C ATOM 221 C LYS A 13 0.092 -17.515 -4.457 1.00 62.20 C ATOM 222 O LYS A 13 1.221 -17.620 -3.976 1.00 23.11 O ATOM 223 CB LYS A 13 -2.154 -16.553 -3.922 1.00 60.22 C ATOM 224 CG LYS A 13 -2.275 -17.520 -2.757 1.00 4.11 C ATOM 225 CD LYS A 13 -1.471 -17.049 -1.556 1.00 52.22 C ATOM 226 CE LYS A 13 -2.315 -17.036 -0.291 1.00 32.31 C ATOM 227 NZ LYS A 13 -1.554 -17.532 0.889 1.00 63.43 N ATOM 0 H LYS A 13 -1.385 -15.689 -6.210 1.00 71.43 H new ATOM 0 HA LYS A 13 -0.257 -15.634 -3.504 1.00 5.13 H new ATOM 0 HB2 LYS A 13 -2.673 -15.628 -3.671 1.00 60.22 H new ATOM 0 HB3 LYS A 13 -2.660 -16.977 -4.789 1.00 60.22 H new ATOM 0 HG2 LYS A 13 -3.323 -17.624 -2.476 1.00 4.11 H new ATOM 0 HG3 LYS A 13 -1.928 -18.507 -3.064 1.00 4.11 H new ATOM 0 HD2 LYS A 13 -0.610 -17.703 -1.414 1.00 52.22 H new ATOM 0 HD3 LYS A 13 -1.083 -16.048 -1.746 1.00 52.22 H new ATOM 0 HE2 LYS A 13 -2.664 -16.022 -0.098 1.00 32.31 H new ATOM 0 HE3 LYS A 13 -3.200 -17.655 -0.439 1.00 32.31 H new ATOM 0 HZ1 LYS A 13 -2.164 -17.507 1.731 1.00 63.43 H new ATOM 0 HZ2 LYS A 13 -1.242 -18.509 0.716 1.00 63.43 H new ATOM 0 HZ3 LYS A 13 -0.723 -16.926 1.046 1.00 63.43 H new ATOM 241 N LEU A 14 -0.499 -18.494 -5.134 1.00 43.51 N ATOM 242 CA LEU A 14 0.160 -19.776 -5.356 1.00 74.24 C ATOM 243 C LEU A 14 0.308 -20.061 -6.848 1.00 11.04 C ATOM 244 O LEU A 14 0.949 -21.035 -7.245 1.00 1.44 O ATOM 245 CB LEU A 14 -0.632 -20.901 -4.687 1.00 51.00 C ATOM 246 CG LEU A 14 -2.092 -21.043 -5.119 1.00 31.02 C ATOM 247 CD1 LEU A 14 -2.265 -22.252 -6.025 1.00 55.32 C ATOM 248 CD2 LEU A 14 -3.000 -21.152 -3.902 1.00 42.22 C ATOM 0 H LEU A 14 -1.433 -18.424 -5.538 1.00 43.51 H new ATOM 0 HA LEU A 14 1.155 -19.727 -4.913 1.00 74.24 H new ATOM 0 HB2 LEU A 14 -0.122 -21.844 -4.884 1.00 51.00 H new ATOM 0 HB3 LEU A 14 -0.607 -20.744 -3.609 1.00 51.00 H new ATOM 0 HG LEU A 14 -2.374 -20.151 -5.679 1.00 31.02 H new ATOM 0 HD11 LEU A 14 -3.310 -22.337 -6.322 1.00 55.32 H new ATOM 0 HD12 LEU A 14 -1.644 -22.133 -6.913 1.00 55.32 H new ATOM 0 HD13 LEU A 14 -1.965 -23.153 -5.490 1.00 55.32 H new ATOM 0 HD21 LEU A 14 -4.035 -21.252 -4.228 1.00 42.22 H new ATOM 0 HD22 LEU A 14 -2.718 -22.026 -3.315 1.00 42.22 H new ATOM 0 HD23 LEU A 14 -2.898 -20.256 -3.290 1.00 42.22 H new ATOM 260 N THR A 15 -0.288 -19.204 -7.671 1.00 2.43 N ATOM 261 CA THR A 15 -0.221 -19.362 -9.118 1.00 15.10 C ATOM 262 C THR A 15 0.663 -18.292 -9.748 1.00 62.21 C ATOM 263 O THR A 15 0.180 -17.416 -10.465 1.00 53.24 O ATOM 264 CB THR A 15 -1.622 -19.294 -9.755 1.00 72.33 C ATOM 265 OG1 THR A 15 -2.251 -18.051 -9.426 1.00 2.32 O ATOM 266 CG2 THR A 15 -2.490 -20.449 -9.278 1.00 60.13 C ATOM 0 H THR A 15 -0.823 -18.393 -7.360 1.00 2.43 H new ATOM 0 HA THR A 15 0.211 -20.344 -9.309 1.00 15.10 H new ATOM 0 HB THR A 15 -1.508 -19.368 -10.837 1.00 72.33 H new ATOM 0 HG1 THR A 15 -1.702 -17.309 -9.756 1.00 2.32 H new ATOM 0 HG21 THR A 15 -3.474 -20.380 -9.741 1.00 60.13 H new ATOM 0 HG22 THR A 15 -2.024 -21.394 -9.557 1.00 60.13 H new ATOM 0 HG23 THR A 15 -2.595 -20.402 -8.194 1.00 60.13 H new ATOM 274 N HIS A 16 1.962 -18.370 -9.477 1.00 2.34 N ATOM 275 CA HIS A 16 2.915 -17.408 -10.019 1.00 2.11 C ATOM 276 C HIS A 16 3.183 -17.682 -11.496 1.00 1.04 C ATOM 277 O HIS A 16 4.272 -18.120 -11.868 1.00 33.10 O ATOM 278 CB HIS A 16 4.226 -17.458 -9.233 1.00 32.11 C ATOM 279 CG HIS A 16 4.733 -18.848 -9.003 1.00 22.33 C ATOM 280 ND1 HIS A 16 5.559 -19.505 -9.891 1.00 14.10 N ATOM 281 CD2 HIS A 16 4.529 -19.707 -7.976 1.00 41.41 C ATOM 282 CE1 HIS A 16 5.839 -20.708 -9.422 1.00 12.44 C ATOM 283 NE2 HIS A 16 5.227 -20.855 -8.261 1.00 13.35 N ATOM 0 H HIS A 16 2.379 -19.089 -8.886 1.00 2.34 H new ATOM 0 HA HIS A 16 2.482 -16.412 -9.925 1.00 2.11 H new ATOM 0 HB2 HIS A 16 4.984 -16.888 -9.770 1.00 32.11 H new ATOM 0 HB3 HIS A 16 4.082 -16.969 -8.270 1.00 32.11 H new ATOM 0 HD1 HIS A 16 5.900 -19.122 -10.772 1.00 14.10 H new ATOM 0 HD2 HIS A 16 3.929 -19.523 -7.097 1.00 41.41 H new ATOM 0 HE1 HIS A 16 6.462 -21.446 -9.906 1.00 12.44 H new ATOM 291 N ARG A 17 2.183 -17.422 -12.332 1.00 3.14 N ATOM 292 CA ARG A 17 2.311 -17.643 -13.767 1.00 54.41 C ATOM 293 C ARG A 17 3.096 -16.511 -14.424 1.00 10.14 C ATOM 294 O ARG A 17 4.266 -16.674 -14.773 1.00 10.23 O ATOM 295 CB ARG A 17 0.928 -17.759 -14.411 1.00 50.24 C ATOM 296 CG ARG A 17 0.419 -19.188 -14.507 1.00 50.34 C ATOM 297 CD ARG A 17 -1.099 -19.244 -14.438 1.00 31.25 C ATOM 298 NE ARG A 17 -1.674 -19.944 -15.583 1.00 71.02 N ATOM 299 CZ ARG A 17 -1.740 -19.425 -16.804 1.00 65.02 C ATOM 300 NH1 ARG A 17 -1.268 -18.208 -17.037 1.00 24.10 N ATOM 301 NH2 ARG A 17 -2.277 -20.124 -17.796 1.00 14.04 N ATOM 0 H ARG A 17 1.276 -17.058 -12.040 1.00 3.14 H new ATOM 0 HA ARG A 17 2.855 -18.575 -13.919 1.00 54.41 H new ATOM 0 HB2 ARG A 17 0.217 -17.167 -13.834 1.00 50.24 H new ATOM 0 HB3 ARG A 17 0.965 -17.327 -15.411 1.00 50.24 H new ATOM 0 HG2 ARG A 17 0.759 -19.634 -15.442 1.00 50.34 H new ATOM 0 HG3 ARG A 17 0.843 -19.782 -13.697 1.00 50.34 H new ATOM 0 HD2 ARG A 17 -1.402 -19.744 -13.518 1.00 31.25 H new ATOM 0 HD3 ARG A 17 -1.497 -18.230 -14.396 1.00 31.25 H new ATOM 0 HE ARG A 17 -2.045 -20.883 -15.437 1.00 71.02 H new ATOM 0 HH11 ARG A 17 -0.853 -17.668 -16.278 1.00 24.10 H new ATOM 0 HH12 ARG A 17 -1.320 -17.812 -17.976 1.00 24.10 H new ATOM 0 HH21 ARG A 17 -2.640 -21.061 -17.621 1.00 14.04 H new ATOM 0 HH22 ARG A 17 -2.327 -19.724 -18.733 1.00 14.04 H new ATOM 315 N LEU A 18 2.445 -15.365 -14.589 1.00 42.30 N ATOM 316 CA LEU A 18 3.082 -14.205 -15.204 1.00 60.31 C ATOM 317 C LEU A 18 3.176 -13.047 -14.216 1.00 20.43 C ATOM 318 O LEU A 18 4.043 -12.182 -14.338 1.00 25.14 O ATOM 319 CB LEU A 18 2.302 -13.769 -16.446 1.00 31.05 C ATOM 320 CG LEU A 18 2.594 -14.546 -17.729 1.00 60.54 C ATOM 321 CD1 LEU A 18 1.305 -15.074 -18.339 1.00 34.31 C ATOM 322 CD2 LEU A 18 3.338 -13.670 -18.726 1.00 54.34 C ATOM 0 H LEU A 18 1.477 -15.214 -14.306 1.00 42.30 H new ATOM 0 HA LEU A 18 4.092 -14.490 -15.498 1.00 60.31 H new ATOM 0 HB2 LEU A 18 1.237 -13.852 -16.229 1.00 31.05 H new ATOM 0 HB3 LEU A 18 2.509 -12.715 -16.629 1.00 31.05 H new ATOM 0 HG LEU A 18 3.228 -15.396 -17.479 1.00 60.54 H new ATOM 0 HD11 LEU A 18 1.533 -15.624 -19.252 1.00 34.31 H new ATOM 0 HD12 LEU A 18 0.811 -15.738 -17.629 1.00 34.31 H new ATOM 0 HD13 LEU A 18 0.645 -14.239 -18.574 1.00 34.31 H new ATOM 0 HD21 LEU A 18 3.537 -14.240 -19.633 1.00 54.34 H new ATOM 0 HD22 LEU A 18 2.729 -12.800 -18.971 1.00 54.34 H new ATOM 0 HD23 LEU A 18 4.281 -13.342 -18.289 1.00 54.34 H new ATOM 334 N PHE A 19 2.279 -13.039 -13.235 1.00 52.34 N ATOM 335 CA PHE A 19 2.261 -11.988 -12.225 1.00 1.25 C ATOM 336 C PHE A 19 3.616 -11.876 -11.532 1.00 63.32 C ATOM 337 O PHE A 19 3.978 -10.817 -11.019 1.00 71.31 O ATOM 338 CB PHE A 19 1.168 -12.265 -11.190 1.00 4.51 C ATOM 339 CG PHE A 19 -0.149 -11.625 -11.524 1.00 31.50 C ATOM 340 CD1 PHE A 19 -0.378 -10.289 -11.240 1.00 44.32 C ATOM 341 CD2 PHE A 19 -1.160 -12.362 -12.121 1.00 45.24 C ATOM 342 CE1 PHE A 19 -1.589 -9.697 -11.547 1.00 23.43 C ATOM 343 CE2 PHE A 19 -2.372 -11.776 -12.431 1.00 14.24 C ATOM 344 CZ PHE A 19 -2.588 -10.442 -12.142 1.00 22.42 C ATOM 0 H PHE A 19 1.556 -13.748 -13.118 1.00 52.34 H new ATOM 0 HA PHE A 19 2.049 -11.043 -12.724 1.00 1.25 H new ATOM 0 HB2 PHE A 19 1.027 -13.342 -11.101 1.00 4.51 H new ATOM 0 HB3 PHE A 19 1.501 -11.906 -10.216 1.00 4.51 H new ATOM 0 HD1 PHE A 19 0.399 -9.702 -10.773 1.00 44.32 H new ATOM 0 HD2 PHE A 19 -0.998 -13.406 -12.346 1.00 45.24 H new ATOM 0 HE1 PHE A 19 -1.753 -8.654 -11.322 1.00 23.43 H new ATOM 0 HE2 PHE A 19 -3.150 -12.360 -12.899 1.00 14.24 H new ATOM 0 HZ PHE A 19 -3.536 -9.983 -12.381 1.00 22.42 H new ATOM 354 N ARG A 20 4.361 -12.977 -11.522 1.00 20.03 N ATOM 355 CA ARG A 20 5.675 -13.004 -10.891 1.00 63.32 C ATOM 356 C ARG A 20 6.731 -12.395 -11.809 1.00 2.13 C ATOM 357 O ARG A 20 7.705 -11.803 -11.343 1.00 41.13 O ATOM 358 CB ARG A 20 6.063 -14.440 -10.533 1.00 31.20 C ATOM 359 CG ARG A 20 7.021 -14.537 -9.357 1.00 33.13 C ATOM 360 CD ARG A 20 7.612 -15.933 -9.233 1.00 53.31 C ATOM 361 NE ARG A 20 9.002 -15.901 -8.787 1.00 12.24 N ATOM 362 CZ ARG A 20 10.028 -15.657 -9.594 1.00 72.34 C ATOM 363 NH1 ARG A 20 9.821 -15.425 -10.883 1.00 75.32 N ATOM 364 NH2 ARG A 20 11.264 -15.645 -9.113 1.00 64.13 N ATOM 0 H ARG A 20 4.077 -13.861 -11.944 1.00 20.03 H new ATOM 0 HA ARG A 20 5.624 -12.410 -9.978 1.00 63.32 H new ATOM 0 HB2 ARG A 20 5.160 -15.005 -10.302 1.00 31.20 H new ATOM 0 HB3 ARG A 20 6.520 -14.911 -11.403 1.00 31.20 H new ATOM 0 HG2 ARG A 20 7.824 -13.810 -9.480 1.00 33.13 H new ATOM 0 HG3 ARG A 20 6.496 -14.280 -8.437 1.00 33.13 H new ATOM 0 HD2 ARG A 20 7.019 -16.517 -8.529 1.00 53.31 H new ATOM 0 HD3 ARG A 20 7.552 -16.439 -10.197 1.00 53.31 H new ATOM 0 HE ARG A 20 9.196 -16.076 -7.801 1.00 12.24 H new ATOM 0 HH11 ARG A 20 8.872 -15.434 -11.257 1.00 75.32 H new ATOM 0 HH12 ARG A 20 10.611 -15.238 -11.501 1.00 75.32 H new ATOM 0 HH21 ARG A 20 11.427 -15.823 -8.122 1.00 64.13 H new ATOM 0 HH22 ARG A 20 12.051 -15.457 -9.734 1.00 64.13 H new ATOM 378 N ARG A 21 6.531 -12.545 -13.114 1.00 1.30 N ATOM 379 CA ARG A 21 7.467 -12.011 -14.097 1.00 15.14 C ATOM 380 C ARG A 21 7.271 -10.508 -14.273 1.00 55.03 C ATOM 381 O ARG A 21 8.211 -9.783 -14.593 1.00 43.15 O ATOM 382 CB ARG A 21 7.288 -12.721 -15.440 1.00 5.30 C ATOM 383 CG ARG A 21 8.291 -12.285 -16.496 1.00 73.44 C ATOM 384 CD ARG A 21 7.997 -12.930 -17.842 1.00 41.11 C ATOM 385 NE ARG A 21 8.474 -12.114 -18.956 1.00 12.15 N ATOM 386 CZ ARG A 21 8.069 -12.274 -20.210 1.00 75.04 C ATOM 387 NH1 ARG A 21 7.184 -13.215 -20.510 1.00 15.23 N ATOM 388 NH2 ARG A 21 8.548 -11.492 -21.169 1.00 4.22 N ATOM 0 H ARG A 21 5.730 -13.032 -13.516 1.00 1.30 H new ATOM 0 HA ARG A 21 8.479 -12.187 -13.733 1.00 15.14 H new ATOM 0 HB2 ARG A 21 7.377 -13.797 -15.288 1.00 5.30 H new ATOM 0 HB3 ARG A 21 6.280 -12.534 -15.809 1.00 5.30 H new ATOM 0 HG2 ARG A 21 8.266 -11.200 -16.598 1.00 73.44 H new ATOM 0 HG3 ARG A 21 9.298 -12.552 -16.175 1.00 73.44 H new ATOM 0 HD2 ARG A 21 8.468 -13.912 -17.884 1.00 41.11 H new ATOM 0 HD3 ARG A 21 6.923 -13.087 -17.942 1.00 41.11 H new ATOM 0 HE ARG A 21 9.156 -11.381 -18.759 1.00 12.15 H new ATOM 0 HH11 ARG A 21 6.813 -13.818 -19.776 1.00 15.23 H new ATOM 0 HH12 ARG A 21 6.875 -13.335 -21.475 1.00 15.23 H new ATOM 0 HH21 ARG A 21 9.229 -10.767 -20.943 1.00 4.22 H new ATOM 0 HH22 ARG A 21 8.236 -11.616 -22.132 1.00 4.22 H new ATOM 402 N ASN A 22 6.041 -10.048 -14.063 1.00 5.01 N ATOM 403 CA ASN A 22 5.722 -8.632 -14.200 1.00 54.30 C ATOM 404 C ASN A 22 6.134 -7.858 -12.952 1.00 13.54 C ATOM 405 O ASN A 22 6.522 -6.692 -13.031 1.00 2.11 O ATOM 406 CB ASN A 22 4.224 -8.448 -14.457 1.00 24.25 C ATOM 407 CG ASN A 22 3.920 -8.140 -15.910 1.00 63.50 C ATOM 408 OD1 ASN A 22 4.235 -8.928 -16.802 1.00 23.41 O ATOM 409 ND2 ASN A 22 3.305 -6.989 -16.155 1.00 31.43 N ATOM 0 H ASN A 22 5.250 -10.635 -13.798 1.00 5.01 H new ATOM 0 HA ASN A 22 6.281 -8.240 -15.050 1.00 54.30 H new ATOM 0 HB2 ASN A 22 3.694 -9.353 -14.162 1.00 24.25 H new ATOM 0 HB3 ASN A 22 3.847 -7.639 -13.831 1.00 24.25 H new ATOM 0 HD21 ASN A 22 3.075 -6.728 -17.114 1.00 31.43 H new ATOM 0 HD22 ASN A 22 3.063 -6.366 -15.384 1.00 31.43 H new ATOM 416 N PHE A 23 6.047 -8.514 -11.799 1.00 54.05 N ATOM 417 CA PHE A 23 6.410 -7.888 -10.534 1.00 10.15 C ATOM 418 C PHE A 23 7.877 -7.468 -10.536 1.00 11.22 C ATOM 419 O PHE A 23 8.272 -6.550 -9.818 1.00 64.31 O ATOM 420 CB PHE A 23 6.144 -8.847 -9.371 1.00 42.32 C ATOM 421 CG PHE A 23 5.125 -8.335 -8.393 1.00 64.21 C ATOM 422 CD1 PHE A 23 5.500 -7.490 -7.361 1.00 53.33 C ATOM 423 CD2 PHE A 23 3.794 -8.700 -8.505 1.00 75.54 C ATOM 424 CE1 PHE A 23 4.565 -7.017 -6.460 1.00 13.13 C ATOM 425 CE2 PHE A 23 2.854 -8.231 -7.607 1.00 41.52 C ATOM 426 CZ PHE A 23 3.240 -7.389 -6.582 1.00 43.24 C ATOM 0 H PHE A 23 5.728 -9.479 -11.715 1.00 54.05 H new ATOM 0 HA PHE A 23 5.795 -6.997 -10.409 1.00 10.15 H new ATOM 0 HB2 PHE A 23 5.805 -9.803 -9.769 1.00 42.32 H new ATOM 0 HB3 PHE A 23 7.079 -9.035 -8.844 1.00 42.32 H new ATOM 0 HD1 PHE A 23 6.535 -7.198 -7.260 1.00 53.33 H new ATOM 0 HD2 PHE A 23 3.487 -9.359 -9.304 1.00 75.54 H new ATOM 0 HE1 PHE A 23 4.870 -6.357 -5.661 1.00 13.13 H new ATOM 0 HE2 PHE A 23 1.819 -8.522 -7.706 1.00 41.52 H new ATOM 0 HZ PHE A 23 2.508 -7.022 -5.878 1.00 43.24 H new ATOM 436 N GLY A 24 8.680 -8.148 -11.349 1.00 11.22 N ATOM 437 CA GLY A 24 10.094 -7.832 -11.429 1.00 41.04 C ATOM 438 C GLY A 24 10.345 -6.368 -11.729 1.00 51.55 C ATOM 439 O GLY A 24 11.394 -5.826 -11.381 1.00 23.13 O ATOM 0 H GLY A 24 8.377 -8.912 -11.953 1.00 11.22 H new ATOM 0 HA2 GLY A 24 10.576 -8.094 -10.487 1.00 41.04 H new ATOM 0 HA3 GLY A 24 10.556 -8.443 -12.204 1.00 41.04 H new ATOM 443 N TYR A 25 9.381 -5.725 -12.379 1.00 52.02 N ATOM 444 CA TYR A 25 9.504 -4.315 -12.730 1.00 71.11 C ATOM 445 C TYR A 25 9.168 -3.425 -11.537 1.00 70.51 C ATOM 446 O TYR A 25 9.680 -2.312 -11.413 1.00 74.11 O ATOM 447 CB TYR A 25 8.585 -3.979 -13.906 1.00 44.40 C ATOM 448 CG TYR A 25 9.230 -4.189 -15.257 1.00 70.24 C ATOM 449 CD1 TYR A 25 9.092 -3.247 -16.269 1.00 55.12 C ATOM 450 CD2 TYR A 25 9.976 -5.330 -15.523 1.00 24.41 C ATOM 451 CE1 TYR A 25 9.678 -3.435 -17.506 1.00 21.22 C ATOM 452 CE2 TYR A 25 10.568 -5.526 -16.756 1.00 33.41 C ATOM 453 CZ TYR A 25 10.415 -4.576 -17.744 1.00 65.21 C ATOM 454 OH TYR A 25 11.002 -4.768 -18.974 1.00 73.41 O ATOM 0 H TYR A 25 8.506 -6.158 -12.673 1.00 52.02 H new ATOM 0 HA TYR A 25 10.538 -4.128 -13.020 1.00 71.11 H new ATOM 0 HB2 TYR A 25 7.687 -4.594 -13.842 1.00 44.40 H new ATOM 0 HB3 TYR A 25 8.267 -2.940 -13.822 1.00 44.40 H new ATOM 0 HD1 TYR A 25 8.516 -2.352 -16.085 1.00 55.12 H new ATOM 0 HD2 TYR A 25 10.095 -6.077 -14.752 1.00 24.41 H new ATOM 0 HE1 TYR A 25 9.560 -2.693 -18.282 1.00 21.22 H new ATOM 0 HE2 TYR A 25 11.147 -6.418 -16.945 1.00 33.41 H new ATOM 0 HH TYR A 25 11.486 -5.620 -18.976 1.00 73.41 H new ATOM 464 N THR A 26 8.304 -3.925 -10.659 1.00 73.31 N ATOM 465 CA THR A 26 7.898 -3.178 -9.476 1.00 12.23 C ATOM 466 C THR A 26 8.867 -3.407 -8.321 1.00 53.05 C ATOM 467 O THR A 26 9.092 -2.517 -7.500 1.00 50.24 O ATOM 468 CB THR A 26 6.478 -3.568 -9.024 1.00 72.43 C ATOM 469 OG1 THR A 26 6.123 -4.843 -9.571 1.00 61.33 O ATOM 470 CG2 THR A 26 5.464 -2.523 -9.463 1.00 53.30 C ATOM 0 H THR A 26 7.872 -4.845 -10.746 1.00 73.31 H new ATOM 0 HA THR A 26 7.907 -2.123 -9.751 1.00 12.23 H new ATOM 0 HB THR A 26 6.470 -3.624 -7.935 1.00 72.43 H new ATOM 0 HG1 THR A 26 5.996 -5.487 -8.843 1.00 61.33 H new ATOM 0 HG21 THR A 26 4.469 -2.820 -9.132 1.00 53.30 H new ATOM 0 HG22 THR A 26 5.720 -1.560 -9.022 1.00 53.30 H new ATOM 0 HG23 THR A 26 5.475 -2.439 -10.550 1.00 53.30 H new ATOM 478 N LEU A 27 9.438 -4.605 -8.264 1.00 44.31 N ATOM 479 CA LEU A 27 10.385 -4.951 -7.210 1.00 1.14 C ATOM 480 C LEU A 27 11.813 -4.613 -7.627 1.00 72.12 C ATOM 481 O LEU A 27 12.645 -4.253 -6.794 1.00 53.44 O ATOM 482 CB LEU A 27 10.279 -6.439 -6.870 1.00 44.25 C ATOM 483 CG LEU A 27 10.934 -7.401 -7.862 1.00 24.33 C ATOM 484 CD1 LEU A 27 12.376 -7.678 -7.464 1.00 41.42 C ATOM 485 CD2 LEU A 27 10.144 -8.699 -7.946 1.00 64.21 C ATOM 0 H LEU A 27 9.262 -5.353 -8.935 1.00 44.31 H new ATOM 0 HA LEU A 27 10.136 -4.364 -6.326 1.00 1.14 H new ATOM 0 HB2 LEU A 27 10.726 -6.600 -5.889 1.00 44.25 H new ATOM 0 HB3 LEU A 27 9.224 -6.698 -6.786 1.00 44.25 H new ATOM 0 HG LEU A 27 10.934 -6.934 -8.847 1.00 24.33 H new ATOM 0 HD11 LEU A 27 12.826 -8.364 -8.181 1.00 41.42 H new ATOM 0 HD12 LEU A 27 12.937 -6.743 -7.455 1.00 41.42 H new ATOM 0 HD13 LEU A 27 12.400 -8.125 -6.470 1.00 41.42 H new ATOM 0 HD21 LEU A 27 10.624 -9.372 -8.656 1.00 64.21 H new ATOM 0 HD22 LEU A 27 10.113 -9.170 -6.964 1.00 64.21 H new ATOM 0 HD23 LEU A 27 9.128 -8.486 -8.278 1.00 64.21 H new ATOM 497 N ARG A 28 12.089 -4.730 -8.922 1.00 35.20 N ATOM 498 CA ARG A 28 13.415 -4.436 -9.450 1.00 62.22 C ATOM 499 C ARG A 28 13.354 -3.309 -10.477 1.00 1.02 C ATOM 500 O ARG A 28 13.178 -2.143 -10.123 1.00 21.00 O ATOM 501 CB ARG A 28 14.023 -5.688 -10.087 1.00 11.44 C ATOM 502 CG ARG A 28 15.358 -6.091 -9.482 1.00 71.23 C ATOM 503 CD ARG A 28 16.515 -5.742 -10.405 1.00 3.33 C ATOM 504 NE ARG A 28 16.953 -6.890 -11.193 1.00 73.35 N ATOM 505 CZ ARG A 28 17.947 -6.842 -12.073 1.00 24.24 C ATOM 506 NH1 ARG A 28 18.604 -5.708 -12.274 1.00 25.33 N ATOM 507 NH2 ARG A 28 18.287 -7.930 -12.752 1.00 70.02 N ATOM 0 H ARG A 28 11.411 -5.026 -9.625 1.00 35.20 H new ATOM 0 HA ARG A 28 14.046 -4.115 -8.621 1.00 62.22 H new ATOM 0 HB2 ARG A 28 13.322 -6.516 -9.983 1.00 11.44 H new ATOM 0 HB3 ARG A 28 14.155 -5.515 -11.155 1.00 11.44 H new ATOM 0 HG2 ARG A 28 15.491 -5.589 -8.524 1.00 71.23 H new ATOM 0 HG3 ARG A 28 15.360 -7.163 -9.283 1.00 71.23 H new ATOM 0 HD2 ARG A 28 16.214 -4.937 -11.075 1.00 3.33 H new ATOM 0 HD3 ARG A 28 17.351 -5.369 -9.813 1.00 3.33 H new ATOM 0 HE ARG A 28 16.469 -7.778 -11.061 1.00 73.35 H new ATOM 0 HH11 ARG A 28 18.347 -4.870 -11.752 1.00 25.33 H new ATOM 0 HH12 ARG A 28 19.367 -5.674 -12.950 1.00 25.33 H new ATOM 0 HH21 ARG A 28 17.785 -8.805 -12.599 1.00 70.02 H new ATOM 0 HH22 ARG A 28 19.050 -7.892 -13.427 1.00 70.02 H new