USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 208 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 453 THR OG1 : rot 106:sc= 1.16 USER MOD Single : A 463 CYS SG : rot 75:sc= 0.461 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.936 13.566 1.693 1.00 1.00 N ATOM 210 CA TRP A 443 29.156 12.919 0.402 1.00 1.00 C ATOM 211 C TRP A 443 30.647 12.802 0.091 1.00 1.00 C ATOM 212 O TRP A 443 31.083 11.810 -0.488 1.00 1.00 O ATOM 213 CB TRP A 443 28.423 13.673 -0.717 1.00 1.00 C ATOM 214 CG TRP A 443 28.813 15.115 -0.730 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.196 16.090 -0.026 1.00 1.00 C ATOM 216 CD2 TRP A 443 29.867 15.766 -1.496 1.00 1.00 C ATOM 217 NE1 TRP A 443 28.812 17.297 -0.300 1.00 1.00 N ATOM 218 CE2 TRP A 443 29.847 17.150 -1.199 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.832 15.296 -2.404 1.00 1.00 C ATOM 220 CZ2 TRP A 443 30.752 18.036 -1.784 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.745 16.187 -2.995 1.00 1.00 C ATOM 222 CH2 TRP A 443 31.704 17.553 -2.685 1.00 1.00 C ATOM 0 HA TRP A 443 28.747 11.910 0.459 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.657 13.220 -1.680 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.346 13.584 -0.576 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.359 15.949 0.641 1.00 1.00 H new ATOM 0 HE1 TRP A 443 28.535 18.188 0.113 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.872 14.245 -2.649 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 30.717 19.088 -1.542 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.482 15.817 -3.692 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.408 18.232 -3.143 1.00 1.00 H new ATOM 233 N VAL A 444 31.429 13.802 0.489 1.00 1.00 N ATOM 234 CA VAL A 444 32.870 13.761 0.247 1.00 1.00 C ATOM 235 C VAL A 444 33.492 12.579 0.978 1.00 1.00 C ATOM 236 O VAL A 444 34.322 11.858 0.424 1.00 1.00 O ATOM 237 CB VAL A 444 33.540 15.054 0.719 1.00 1.00 C ATOM 238 CG1 VAL A 444 35.057 14.858 0.744 1.00 1.00 C ATOM 239 CG2 VAL A 444 33.205 16.189 -0.249 1.00 1.00 C ATOM 0 H VAL A 444 31.098 14.637 0.972 1.00 1.00 H new ATOM 0 HA VAL A 444 33.027 13.653 -0.826 1.00 1.00 H new ATOM 0 HB VAL A 444 33.179 15.303 1.717 1.00 1.00 H new ATOM 0 HG11 VAL A 444 35.537 15.777 1.080 1.00 1.00 H new ATOM 0 HG12 VAL A 444 35.308 14.047 1.428 1.00 1.00 H new ATOM 0 HG13 VAL A 444 35.408 14.610 -0.258 1.00 1.00 H new ATOM 0 HG21 VAL A 444 33.683 17.108 0.089 1.00 1.00 H new ATOM 0 HG22 VAL A 444 33.568 15.936 -1.245 1.00 1.00 H new ATOM 0 HG23 VAL A 444 32.125 16.332 -0.282 1.00 1.00 H new ATOM 249 N LEU A 445 33.092 12.394 2.229 1.00 1.00 N ATOM 250 CA LEU A 445 33.620 11.302 3.038 1.00 1.00 C ATOM 251 C LEU A 445 33.262 9.950 2.425 1.00 1.00 C ATOM 252 O LEU A 445 34.067 9.018 2.413 1.00 1.00 O ATOM 253 CB LEU A 445 33.049 11.384 4.455 1.00 1.00 C ATOM 254 CG LEU A 445 33.625 12.609 5.175 1.00 1.00 C ATOM 255 CD1 LEU A 445 32.892 12.812 6.503 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.124 12.413 5.446 1.00 1.00 C ATOM 0 H LEU A 445 32.407 12.982 2.704 1.00 1.00 H new ATOM 0 HA LEU A 445 34.706 11.395 3.072 1.00 1.00 H new ATOM 0 HB2 LEU A 445 31.962 11.451 4.416 1.00 1.00 H new ATOM 0 HB3 LEU A 445 33.293 10.477 5.008 1.00 1.00 H new ATOM 0 HG LEU A 445 33.491 13.485 4.541 1.00 1.00 H new ATOM 0 HD11 LEU A 445 33.301 13.683 7.015 1.00 1.00 H new ATOM 0 HD12 LEU A 445 31.830 12.969 6.312 1.00 1.00 H new ATOM 0 HD13 LEU A 445 33.022 11.929 7.129 1.00 1.00 H new ATOM 0 HD21 LEU A 445 35.519 13.291 5.958 1.00 1.00 H new ATOM 0 HD22 LEU A 445 35.268 11.532 6.072 1.00 1.00 H new ATOM 0 HD23 LEU A 445 35.650 12.277 4.501 1.00 1.00 H new ATOM 268 N ALA A 446 32.026 9.854 1.948 1.00 1.00 N ATOM 269 CA ALA A 446 31.522 8.617 1.362 1.00 1.00 C ATOM 270 C ALA A 446 32.295 8.214 0.111 1.00 1.00 C ATOM 271 O ALA A 446 32.560 7.033 -0.117 1.00 1.00 O ATOM 272 CB ALA A 446 30.043 8.781 1.010 1.00 1.00 C ATOM 0 H ALA A 446 31.353 10.620 1.956 1.00 1.00 H new ATOM 0 HA ALA A 446 31.653 7.828 2.103 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.668 7.856 0.572 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.477 9.010 1.913 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.928 9.594 0.293 1.00 1.00 H new ATOM 278 N LEU A 447 32.642 9.212 -0.696 1.00 1.00 N ATOM 279 CA LEU A 447 33.379 8.975 -1.932 1.00 1.00 C ATOM 280 C LEU A 447 34.754 8.385 -1.650 1.00 1.00 C ATOM 281 O LEU A 447 35.214 7.495 -2.361 1.00 1.00 O ATOM 282 CB LEU A 447 33.530 10.280 -2.721 1.00 1.00 C ATOM 283 CG LEU A 447 32.168 10.703 -3.288 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.268 12.123 -3.847 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.734 9.746 -4.409 1.00 1.00 C ATOM 0 H LEU A 447 32.425 10.192 -0.516 1.00 1.00 H new ATOM 0 HA LEU A 447 32.811 8.258 -2.525 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.925 11.064 -2.074 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.246 10.145 -3.532 1.00 1.00 H new ATOM 0 HG LEU A 447 31.429 10.670 -2.488 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.301 12.424 -4.250 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.559 12.808 -3.050 1.00 1.00 H new ATOM 0 HD13 LEU A 447 33.016 12.150 -4.640 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.766 10.059 -4.801 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.473 9.765 -5.210 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.654 8.734 -4.013 1.00 1.00 H new ATOM 297 N ILE A 448 35.417 8.899 -0.623 1.00 1.00 N ATOM 298 CA ILE A 448 36.752 8.430 -0.275 1.00 1.00 C ATOM 299 C ILE A 448 36.725 6.960 0.122 1.00 1.00 C ATOM 300 O ILE A 448 37.590 6.181 -0.275 1.00 1.00 O ATOM 301 CB ILE A 448 37.310 9.262 0.881 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.570 10.693 0.400 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.621 8.644 1.372 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.859 11.596 1.601 1.00 1.00 C ATOM 0 H ILE A 448 35.055 9.637 -0.019 1.00 1.00 H new ATOM 0 HA ILE A 448 37.392 8.542 -1.150 1.00 1.00 H new ATOM 0 HB ILE A 448 36.588 9.277 1.698 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.414 10.707 -0.290 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.704 11.066 -0.148 1.00 1.00 H new ATOM 0 HG21 ILE A 448 39.017 9.238 2.196 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.437 7.626 1.715 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.344 8.628 0.556 1.00 1.00 H new ATOM 0 HD11 ILE A 448 38.044 12.613 1.255 1.00 1.00 H new ATOM 0 HD12 ILE A 448 37.002 11.591 2.274 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.738 11.228 2.130 1.00 1.00 H new ATOM 316 N VAL A 449 35.729 6.597 0.919 1.00 1.00 N ATOM 317 CA VAL A 449 35.597 5.222 1.383 1.00 1.00 C ATOM 318 C VAL A 449 35.396 4.262 0.211 1.00 1.00 C ATOM 319 O VAL A 449 36.025 3.207 0.160 1.00 1.00 O ATOM 320 CB VAL A 449 34.414 5.105 2.344 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.154 3.630 2.660 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.737 5.852 3.640 1.00 1.00 C ATOM 0 H VAL A 449 35.005 7.231 1.256 1.00 1.00 H new ATOM 0 HA VAL A 449 36.518 4.952 1.899 1.00 1.00 H new ATOM 0 HB VAL A 449 33.527 5.539 1.882 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.310 3.548 3.345 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.926 3.095 1.738 1.00 1.00 H new ATOM 0 HG13 VAL A 449 35.040 3.195 3.122 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.895 5.770 4.327 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.624 5.416 4.100 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.923 6.903 3.418 1.00 1.00 H new ATOM 332 N ILE A 450 34.524 4.621 -0.727 1.00 1.00 N ATOM 333 CA ILE A 450 34.258 3.764 -1.881 1.00 1.00 C ATOM 334 C ILE A 450 35.508 3.603 -2.744 1.00 1.00 C ATOM 335 O ILE A 450 35.824 2.498 -3.186 1.00 1.00 O ATOM 336 CB ILE A 450 33.127 4.360 -2.723 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.815 4.285 -1.939 1.00 1.00 C ATOM 338 CG2 ILE A 450 32.988 3.565 -4.023 1.00 1.00 C ATOM 339 CD1 ILE A 450 30.750 5.122 -2.648 1.00 1.00 C ATOM 0 H ILE A 450 33.993 5.492 -0.713 1.00 1.00 H new ATOM 0 HA ILE A 450 33.963 2.781 -1.513 1.00 1.00 H new ATOM 0 HB ILE A 450 33.354 5.401 -2.954 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.485 3.249 -1.859 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.964 4.651 -0.923 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.183 3.988 -4.624 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.923 3.615 -4.582 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.759 2.525 -3.791 1.00 1.00 H new ATOM 0 HD11 ILE A 450 29.815 5.069 -2.090 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.081 6.159 -2.705 1.00 1.00 H new ATOM 0 HD13 ILE A 450 30.594 4.735 -3.655 1.00 1.00 H new ATOM 351 N PHE A 451 36.214 4.703 -2.977 1.00 1.00 N ATOM 352 CA PHE A 451 37.421 4.624 -3.796 1.00 1.00 C ATOM 353 C PHE A 451 38.437 3.684 -3.155 1.00 1.00 C ATOM 354 O PHE A 451 38.983 2.806 -3.821 1.00 1.00 O ATOM 355 CB PHE A 451 38.032 6.015 -3.980 1.00 1.00 C ATOM 356 CG PHE A 451 37.432 6.669 -5.206 1.00 1.00 C ATOM 357 CD1 PHE A 451 36.050 6.880 -5.283 1.00 1.00 C ATOM 358 CD2 PHE A 451 38.259 7.074 -6.265 1.00 1.00 C ATOM 359 CE1 PHE A 451 35.495 7.492 -6.415 1.00 1.00 C ATOM 360 CE2 PHE A 451 37.703 7.686 -7.396 1.00 1.00 C ATOM 361 CZ PHE A 451 36.320 7.894 -7.470 1.00 1.00 C ATOM 0 H PHE A 451 35.984 5.632 -2.625 1.00 1.00 H new ATOM 0 HA PHE A 451 37.149 4.230 -4.775 1.00 1.00 H new ATOM 0 HB2 PHE A 451 37.843 6.627 -3.098 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.114 5.938 -4.088 1.00 1.00 H new ATOM 0 HD1 PHE A 451 35.411 6.571 -4.469 1.00 1.00 H new ATOM 0 HD2 PHE A 451 39.326 6.914 -6.208 1.00 1.00 H new ATOM 0 HE1 PHE A 451 34.429 7.653 -6.473 1.00 1.00 H new ATOM 0 HE2 PHE A 451 38.341 7.997 -8.210 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.891 8.365 -8.342 1.00 1.00 H new ATOM 371 N LEU A 452 38.663 3.855 -1.855 1.00 1.00 N ATOM 372 CA LEU A 452 39.591 3.004 -1.111 1.00 1.00 C ATOM 373 C LEU A 452 39.081 1.568 -1.061 1.00 1.00 C ATOM 374 O LEU A 452 39.857 0.617 -1.173 1.00 1.00 O ATOM 375 CB LEU A 452 39.755 3.534 0.316 1.00 1.00 C ATOM 376 CG LEU A 452 40.503 4.872 0.285 1.00 1.00 C ATOM 377 CD1 LEU A 452 40.479 5.499 1.678 1.00 1.00 C ATOM 378 CD2 LEU A 452 41.958 4.662 -0.160 1.00 1.00 C ATOM 0 H LEU A 452 38.215 4.578 -1.292 1.00 1.00 H new ATOM 0 HA LEU A 452 40.554 3.019 -1.621 1.00 1.00 H new ATOM 0 HB2 LEU A 452 38.778 3.663 0.781 1.00 1.00 H new ATOM 0 HB3 LEU A 452 40.304 2.813 0.922 1.00 1.00 H new ATOM 0 HG LEU A 452 40.011 5.536 -0.426 1.00 1.00 H new ATOM 0 HD11 LEU A 452 41.010 6.450 1.658 1.00 1.00 H new ATOM 0 HD12 LEU A 452 39.446 5.667 1.984 1.00 1.00 H new ATOM 0 HD13 LEU A 452 40.963 4.828 2.387 1.00 1.00 H new ATOM 0 HD21 LEU A 452 42.475 5.621 -0.177 1.00 1.00 H new ATOM 0 HD22 LEU A 452 42.459 3.992 0.538 1.00 1.00 H new ATOM 0 HD23 LEU A 452 41.974 4.224 -1.158 1.00 1.00 H new ATOM 390 N THR A 453 37.772 1.420 -0.894 1.00 1.00 N ATOM 391 CA THR A 453 37.176 0.089 -0.826 1.00 1.00 C ATOM 392 C THR A 453 37.409 -0.672 -2.129 1.00 1.00 C ATOM 393 O THR A 453 37.791 -1.845 -2.114 1.00 1.00 O ATOM 394 CB THR A 453 35.673 0.202 -0.552 1.00 1.00 C ATOM 395 OG1 THR A 453 35.470 0.835 0.704 1.00 1.00 O ATOM 396 CG2 THR A 453 35.047 -1.194 -0.533 1.00 1.00 C ATOM 0 H THR A 453 37.111 2.191 -0.804 1.00 1.00 H new ATOM 0 HA THR A 453 37.650 -0.460 -0.013 1.00 1.00 H new ATOM 0 HB THR A 453 35.203 0.794 -1.337 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.157 1.753 0.561 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.978 -1.111 -0.338 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.203 -1.676 -1.498 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.513 -1.791 0.251 1.00 1.00 H new ATOM 404 N ILE A 454 37.178 -0.001 -3.254 1.00 1.00 N ATOM 405 CA ILE A 454 37.363 -0.606 -4.570 1.00 1.00 C ATOM 406 C ILE A 454 38.829 -0.948 -4.821 1.00 1.00 C ATOM 407 O ILE A 454 39.159 -2.000 -5.371 1.00 1.00 O ATOM 408 CB ILE A 454 36.873 0.343 -5.662 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.357 0.494 -5.542 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.204 -0.246 -7.038 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.886 1.648 -6.426 1.00 1.00 C ATOM 0 H ILE A 454 36.860 0.968 -3.280 1.00 1.00 H new ATOM 0 HA ILE A 454 36.781 -1.527 -4.595 1.00 1.00 H new ATOM 0 HB ILE A 454 37.360 1.312 -5.551 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.864 -0.431 -5.841 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.081 0.681 -4.504 1.00 1.00 H new ATOM 0 HG21 ILE A 454 36.854 0.431 -7.817 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.282 -0.377 -7.128 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.711 -1.212 -7.149 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.805 1.755 -6.340 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.368 2.572 -6.106 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.148 1.442 -7.464 1.00 1.00 H new ATOM 423 N ALA A 455 39.700 -0.020 -4.428 1.00 1.00 N ATOM 424 CA ALA A 455 41.130 -0.214 -4.650 1.00 1.00 C ATOM 425 C ALA A 455 41.646 -1.433 -3.893 1.00 1.00 C ATOM 426 O ALA A 455 42.412 -2.227 -4.441 1.00 1.00 O ATOM 427 CB ALA A 455 41.916 1.024 -4.208 1.00 1.00 C ATOM 0 H ALA A 455 39.449 0.853 -3.965 1.00 1.00 H new ATOM 0 HA ALA A 455 41.276 -0.376 -5.718 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.980 0.861 -4.381 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.584 1.890 -4.781 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.745 1.204 -3.147 1.00 1.00 H new ATOM 433 N VAL A 456 41.230 -1.580 -2.642 1.00 1.00 N ATOM 434 CA VAL A 456 41.669 -2.702 -1.827 1.00 1.00 C ATOM 435 C VAL A 456 41.175 -4.033 -2.393 1.00 1.00 C ATOM 436 O VAL A 456 41.940 -4.996 -2.468 1.00 1.00 O ATOM 437 CB VAL A 456 41.143 -2.533 -0.404 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.457 -3.791 0.401 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.809 -1.319 0.252 1.00 1.00 C ATOM 0 H VAL A 456 40.592 -0.938 -2.172 1.00 1.00 H new ATOM 0 HA VAL A 456 42.759 -2.715 -1.829 1.00 1.00 H new ATOM 0 HB VAL A 456 40.065 -2.377 -0.430 1.00 1.00 H new ATOM 0 HG11 VAL A 456 41.083 -3.675 1.418 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.977 -4.651 -0.066 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.535 -3.947 0.426 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.431 -1.201 1.268 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.888 -1.468 0.281 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.582 -0.423 -0.326 1.00 1.00 H new ATOM 449 N LEU A 457 39.908 -4.098 -2.786 1.00 1.00 N ATOM 450 CA LEU A 457 39.369 -5.338 -3.334 1.00 1.00 C ATOM 451 C LEU A 457 40.088 -5.714 -4.626 1.00 1.00 C ATOM 452 O LEU A 457 40.434 -6.876 -4.845 1.00 1.00 O ATOM 453 CB LEU A 457 37.871 -5.182 -3.617 1.00 1.00 C ATOM 454 CG LEU A 457 37.096 -5.076 -2.296 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.638 -4.715 -2.587 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.140 -6.411 -1.542 1.00 1.00 C ATOM 0 H LEU A 457 39.246 -3.324 -2.738 1.00 1.00 H new ATOM 0 HA LEU A 457 39.522 -6.128 -2.599 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.697 -4.292 -4.222 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.510 -6.035 -4.192 1.00 1.00 H new ATOM 0 HG LEU A 457 37.557 -4.303 -1.681 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.088 -4.640 -1.649 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.597 -3.759 -3.109 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.189 -5.489 -3.210 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.586 -6.320 -0.608 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.689 -7.191 -2.156 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.176 -6.673 -1.326 1.00 1.00 H new ATOM 468 N LEU A 458 40.309 -4.717 -5.473 1.00 1.00 N ATOM 469 CA LEU A 458 40.991 -4.934 -6.743 1.00 1.00 C ATOM 470 C LEU A 458 42.432 -5.385 -6.527 1.00 1.00 C ATOM 471 O LEU A 458 42.930 -6.254 -7.242 1.00 1.00 O ATOM 472 CB LEU A 458 40.977 -3.653 -7.579 1.00 1.00 C ATOM 473 CG LEU A 458 39.552 -3.365 -8.069 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.509 -1.969 -8.694 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.125 -4.407 -9.115 1.00 1.00 C ATOM 0 H LEU A 458 40.027 -3.751 -5.304 1.00 1.00 H new ATOM 0 HA LEU A 458 40.457 -5.722 -7.275 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.342 -2.816 -6.984 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.650 -3.757 -8.430 1.00 1.00 H new ATOM 0 HG LEU A 458 38.867 -3.416 -7.223 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.499 -1.758 -9.044 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.797 -1.228 -7.949 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.201 -1.925 -9.535 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.112 -4.189 -9.453 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.807 -4.370 -9.965 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.153 -5.402 -8.670 1.00 1.00 H new ATOM 487 N ALA A 459 43.107 -4.770 -5.560 1.00 1.00 N ATOM 488 CA ALA A 459 44.501 -5.098 -5.287 1.00 1.00 C ATOM 489 C ALA A 459 44.664 -6.558 -4.879 1.00 1.00 C ATOM 490 O ALA A 459 45.601 -7.235 -5.298 1.00 1.00 O ATOM 491 CB ALA A 459 45.033 -4.194 -4.176 1.00 1.00 C ATOM 0 H ALA A 459 42.714 -4.047 -4.957 1.00 1.00 H new ATOM 0 HA ALA A 459 45.070 -4.938 -6.203 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.075 -4.441 -3.974 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.961 -3.152 -4.489 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.443 -4.343 -3.272 1.00 1.00 H new ATOM 497 N LEU A 460 43.748 -7.023 -4.033 1.00 1.00 N ATOM 498 CA LEU A 460 43.813 -8.394 -3.543 1.00 1.00 C ATOM 499 C LEU A 460 43.686 -9.396 -4.688 1.00 1.00 C ATOM 500 O LEU A 460 44.429 -10.373 -4.745 1.00 1.00 O ATOM 501 CB LEU A 460 42.692 -8.637 -2.529 1.00 1.00 C ATOM 502 CG LEU A 460 42.973 -7.839 -1.251 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.751 -7.899 -0.334 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.189 -8.422 -0.516 1.00 1.00 C ATOM 0 H LEU A 460 42.963 -6.478 -3.677 1.00 1.00 H new ATOM 0 HA LEU A 460 44.782 -8.536 -3.065 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.733 -8.338 -2.953 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.621 -9.700 -2.298 1.00 1.00 H new ATOM 0 HG LEU A 460 43.183 -6.804 -1.520 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.950 -7.332 0.575 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.890 -7.471 -0.847 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.541 -8.937 -0.075 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.377 -7.846 0.390 1.00 1.00 H new ATOM 0 HD22 LEU A 460 43.990 -9.460 -0.251 1.00 1.00 H new ATOM 0 HD23 LEU A 460 45.064 -8.374 -1.165 1.00 1.00 H new ATOM 516 N ARG A 461 42.764 -9.149 -5.610 1.00 1.00 N ATOM 517 CA ARG A 461 42.588 -10.046 -6.748 1.00 1.00 C ATOM 518 C ARG A 461 43.874 -10.056 -7.584 1.00 1.00 C ATOM 519 O ARG A 461 44.380 -11.110 -7.968 1.00 1.00 O ATOM 520 CB ARG A 461 41.399 -9.552 -7.596 1.00 1.00 C ATOM 521 CG ARG A 461 40.674 -10.718 -8.292 1.00 1.00 C ATOM 522 CD ARG A 461 41.526 -11.281 -9.432 1.00 1.00 C ATOM 523 NE ARG A 461 40.807 -12.356 -10.112 1.00 1.00 N ATOM 524 CZ ARG A 461 40.995 -13.637 -9.791 1.00 1.00 C ATOM 525 NH1 ARG A 461 41.814 -13.968 -8.827 1.00 1.00 N ATOM 526 NH2 ARG A 461 40.352 -14.568 -10.439 1.00 1.00 N ATOM 0 H ARG A 461 42.134 -8.347 -5.595 1.00 1.00 H new ATOM 0 HA ARG A 461 42.383 -11.060 -6.404 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.696 -9.014 -6.959 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.755 -8.845 -8.346 1.00 1.00 H new ATOM 0 HG2 ARG A 461 40.461 -11.504 -7.568 1.00 1.00 H new ATOM 0 HG3 ARG A 461 39.716 -10.376 -8.682 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.768 -10.489 -10.141 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.471 -11.657 -9.039 1.00 1.00 H new ATOM 0 HE ARG A 461 40.144 -12.121 -10.851 1.00 1.00 H new ATOM 0 HH11 ARG A 461 42.316 -13.244 -8.313 1.00 1.00 H new ATOM 0 HH12 ARG A 461 41.951 -14.950 -8.589 1.00 1.00 H new ATOM 0 HH21 ARG A 461 39.708 -14.316 -11.189 1.00 1.00 H new ATOM 0 HH22 ARG A 461 40.493 -15.549 -10.196 1.00 1.00 H new ATOM 540 N PHE A 462 44.401 -8.861 -7.827 1.00 1.00 N ATOM 541 CA PHE A 462 45.631 -8.689 -8.594 1.00 1.00 C ATOM 542 C PHE A 462 46.797 -9.367 -7.893 1.00 1.00 C ATOM 543 O PHE A 462 47.592 -10.072 -8.521 1.00 1.00 O ATOM 544 CB PHE A 462 45.927 -7.199 -8.767 1.00 1.00 C ATOM 545 CG PHE A 462 47.188 -7.024 -9.580 1.00 1.00 C ATOM 546 CD1 PHE A 462 47.169 -7.268 -10.959 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.377 -6.625 -8.956 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.340 -7.117 -11.714 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.545 -6.471 -9.711 1.00 1.00 C ATOM 550 CZ PHE A 462 49.528 -6.720 -11.089 1.00 1.00 C ATOM 0 H PHE A 462 43.990 -7.987 -7.500 1.00 1.00 H new ATOM 0 HA PHE A 462 45.499 -9.149 -9.573 1.00 1.00 H new ATOM 0 HB2 PHE A 462 45.091 -6.707 -9.264 1.00 1.00 H new ATOM 0 HB3 PHE A 462 46.042 -6.725 -7.792 1.00 1.00 H new ATOM 0 HD1 PHE A 462 46.252 -7.573 -11.441 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.392 -6.436 -7.893 1.00 1.00 H new ATOM 0 HE1 PHE A 462 48.326 -7.307 -12.777 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.461 -6.160 -9.230 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.431 -6.606 -11.670 1.00 1.00 H new ATOM 560 N CYS A 463 46.890 -9.167 -6.591 1.00 1.00 N ATOM 561 CA CYS A 463 47.948 -9.768 -5.802 1.00 1.00 C ATOM 562 C CYS A 463 47.653 -11.238 -5.549 1.00 1.00 C ATOM 563 O CYS A 463 48.563 -12.030 -5.305 1.00 1.00 O ATOM 564 CB CYS A 463 48.094 -9.037 -4.479 1.00 1.00 C ATOM 565 SG CYS A 463 48.510 -7.307 -4.789 1.00 1.00 S ATOM 0 H CYS A 463 46.241 -8.590 -6.056 1.00 1.00 H new ATOM 0 HA CYS A 463 48.882 -9.688 -6.359 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.166 -9.103 -3.911 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.871 -9.506 -3.876 1.00 1.00 H new ATOM 0 HG CYS A 463 47.452 -6.673 -5.199 1.00 1.00 H new ATOM 571 N GLY A 464 46.375 -11.597 -5.606 1.00 1.00 N ATOM 572 CA GLY A 464 45.987 -12.985 -5.384 1.00 1.00 C ATOM 573 C GLY A 464 46.566 -13.888 -6.472 1.00 1.00 C ATOM 574 O GLY A 464 47.177 -14.911 -6.172 1.00 1.00 O ATOM 0 H GLY A 464 45.603 -10.960 -5.800 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.338 -13.314 -4.406 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.900 -13.067 -5.376 1.00 1.00 H new ATOM 578 N ILE A 465 46.373 -13.503 -7.740 1.00 1.00 N ATOM 579 CA ILE A 465 46.906 -14.308 -8.847 1.00 1.00 C ATOM 580 C ILE A 465 48.432 -14.328 -8.761 1.00 1.00 C ATOM 581 O ILE A 465 49.067 -15.393 -8.858 1.00 1.00 O ATOM 582 CB ILE A 465 46.458 -13.682 -10.189 1.00 1.00 C ATOM 583 CG1 ILE A 465 44.941 -13.842 -10.347 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.180 -14.389 -11.351 1.00 1.00 C ATOM 585 CD1 ILE A 465 44.435 -12.954 -11.489 1.00 1.00 C ATOM 0 H ILE A 465 45.867 -12.663 -8.021 1.00 1.00 H new ATOM 0 HA ILE A 465 46.530 -15.329 -8.784 1.00 1.00 H new ATOM 0 HB ILE A 465 46.711 -12.622 -10.200 1.00 1.00 H new ATOM 0 HG12 ILE A 465 44.697 -14.885 -10.551 1.00 1.00 H new ATOM 0 HG13 ILE A 465 44.440 -13.573 -9.417 1.00 1.00 H new ATOM 0 HG21 ILE A 465 46.865 -13.949 -12.297 1.00 1.00 H new ATOM 0 HG22 ILE A 465 48.257 -14.270 -11.236 1.00 1.00 H new ATOM 0 HG23 ILE A 465 46.929 -15.450 -11.343 1.00 1.00 H new ATOM 0 HD11 ILE A 465 43.357 -13.075 -11.593 1.00 1.00 H new ATOM 0 HD12 ILE A 465 44.664 -11.911 -11.268 1.00 1.00 H new ATOM 0 HD13 ILE A 465 44.924 -13.243 -12.419 1.00 1.00 H new