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 63:sc= 1.23 USER MOD Single : A 463 CYS SG : rot 78:sc= 0.434 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.877 13.656 1.820 1.00 1.00 N ATOM 210 CA TRP A 443 29.035 12.984 0.533 1.00 1.00 C ATOM 211 C TRP A 443 30.512 12.856 0.154 1.00 1.00 C ATOM 212 O TRP A 443 30.915 11.856 -0.439 1.00 1.00 O ATOM 213 CB TRP A 443 28.254 13.722 -0.560 1.00 1.00 C ATOM 214 CG TRP A 443 28.640 15.166 -0.602 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.057 16.149 0.123 1.00 1.00 C ATOM 216 CD2 TRP A 443 29.653 15.812 -1.425 1.00 1.00 C ATOM 217 NE1 TRP A 443 28.660 17.354 -0.191 1.00 1.00 N ATOM 218 CE2 TRP A 443 29.648 17.199 -1.141 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.572 15.331 -2.375 1.00 1.00 C ATOM 220 CZ2 TRP A 443 30.524 18.078 -1.780 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.453 16.215 -3.022 1.00 1.00 C ATOM 222 CH2 TRP A 443 31.429 17.585 -2.724 1.00 1.00 C ATOM 0 HA TRP A 443 28.627 11.977 0.626 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.449 13.260 -1.528 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.184 13.632 -0.373 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.253 16.015 0.831 1.00 1.00 H new ATOM 0 HE1 TRP A 443 28.405 18.248 0.229 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.601 14.277 -2.609 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 30.503 19.132 -1.546 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.152 15.837 -3.753 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.109 18.259 -3.224 1.00 1.00 H new ATOM 233 N VAL A 444 31.317 13.855 0.510 1.00 1.00 N ATOM 234 CA VAL A 444 32.751 13.815 0.204 1.00 1.00 C ATOM 235 C VAL A 444 33.422 12.654 0.927 1.00 1.00 C ATOM 236 O VAL A 444 34.242 11.935 0.351 1.00 1.00 O ATOM 237 CB VAL A 444 33.434 15.117 0.626 1.00 1.00 C ATOM 238 CG1 VAL A 444 34.952 14.921 0.587 1.00 1.00 C ATOM 239 CG2 VAL A 444 33.056 16.233 -0.347 1.00 1.00 C ATOM 0 H VAL A 444 31.009 14.693 1.004 1.00 1.00 H new ATOM 0 HA VAL A 444 32.853 13.684 -0.873 1.00 1.00 H new ATOM 0 HB VAL A 444 33.114 15.384 1.633 1.00 1.00 H new ATOM 0 HG11 VAL A 444 35.446 15.845 0.887 1.00 1.00 H new ATOM 0 HG12 VAL A 444 35.233 14.121 1.272 1.00 1.00 H new ATOM 0 HG13 VAL A 444 35.259 14.657 -0.425 1.00 1.00 H new ATOM 0 HG21 VAL A 444 33.544 17.160 -0.045 1.00 1.00 H new ATOM 0 HG22 VAL A 444 33.379 15.964 -1.353 1.00 1.00 H new ATOM 0 HG23 VAL A 444 31.975 16.372 -0.339 1.00 1.00 H new ATOM 249 N LEU A 445 33.074 12.486 2.198 1.00 1.00 N ATOM 250 CA LEU A 445 33.646 11.420 3.012 1.00 1.00 C ATOM 251 C LEU A 445 33.273 10.055 2.443 1.00 1.00 C ATOM 252 O LEU A 445 34.082 9.125 2.417 1.00 1.00 O ATOM 253 CB LEU A 445 33.139 11.530 4.455 1.00 1.00 C ATOM 254 CG LEU A 445 33.729 12.781 5.122 1.00 1.00 C ATOM 255 CD1 LEU A 445 33.061 13.005 6.481 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.240 12.614 5.322 1.00 1.00 C ATOM 0 H LEU A 445 32.399 13.074 2.687 1.00 1.00 H new ATOM 0 HA LEU A 445 34.731 11.523 3.001 1.00 1.00 H new ATOM 0 HB2 LEU A 445 32.050 11.581 4.464 1.00 1.00 H new ATOM 0 HB3 LEU A 445 33.421 10.640 5.018 1.00 1.00 H new ATOM 0 HG LEU A 445 33.547 13.640 4.477 1.00 1.00 H new ATOM 0 HD11 LEU A 445 33.482 13.894 6.951 1.00 1.00 H new ATOM 0 HD12 LEU A 445 31.989 13.142 6.341 1.00 1.00 H new ATOM 0 HD13 LEU A 445 33.236 12.139 7.119 1.00 1.00 H new ATOM 0 HD21 LEU A 445 35.645 13.508 5.796 1.00 1.00 H new ATOM 0 HD22 LEU A 445 35.429 11.749 5.958 1.00 1.00 H new ATOM 0 HD23 LEU A 445 35.721 12.466 4.355 1.00 1.00 H new ATOM 268 N ALA A 446 32.020 9.946 2.022 1.00 1.00 N ATOM 269 CA ALA A 446 31.499 8.696 1.483 1.00 1.00 C ATOM 270 C ALA A 446 32.243 8.266 0.216 1.00 1.00 C ATOM 271 O ALA A 446 32.541 7.092 0.025 1.00 1.00 O ATOM 272 CB ALA A 446 30.009 8.846 1.169 1.00 1.00 C ATOM 0 H ALA A 446 31.344 10.710 2.043 1.00 1.00 H new ATOM 0 HA ALA A 446 31.648 7.926 2.240 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.626 7.908 0.767 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.468 9.097 2.082 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.870 9.640 0.435 1.00 1.00 H new ATOM 278 N LEU A 447 32.545 9.238 -0.643 1.00 1.00 N ATOM 279 CA LEU A 447 33.249 8.951 -1.888 1.00 1.00 C ATOM 280 C LEU A 447 34.649 8.386 -1.632 1.00 1.00 C ATOM 281 O LEU A 447 35.108 7.493 -2.342 1.00 1.00 O ATOM 282 CB LEU A 447 33.362 10.222 -2.731 1.00 1.00 C ATOM 283 CG LEU A 447 31.967 10.628 -3.238 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.025 12.017 -3.878 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.458 9.629 -4.281 1.00 1.00 C ATOM 0 H LEU A 447 32.315 10.222 -0.501 1.00 1.00 H new ATOM 0 HA LEU A 447 32.671 8.198 -2.424 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.793 11.028 -2.137 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.032 10.053 -3.574 1.00 1.00 H new ATOM 0 HG LEU A 447 31.289 10.638 -2.385 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.033 12.295 -4.234 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.363 12.744 -3.140 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.720 12.002 -4.717 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.470 9.935 -4.626 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.146 9.603 -5.126 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.395 8.637 -3.834 1.00 1.00 H new ATOM 297 N ILE A 448 35.335 8.933 -0.632 1.00 1.00 N ATOM 298 CA ILE A 448 36.700 8.501 -0.310 1.00 1.00 C ATOM 299 C ILE A 448 36.675 7.040 0.095 1.00 1.00 C ATOM 300 O ILE A 448 37.557 6.255 -0.266 1.00 1.00 O ATOM 301 CB ILE A 448 37.301 9.350 0.838 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.478 10.803 0.361 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.682 8.777 1.250 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.785 11.724 1.554 1.00 1.00 C ATOM 0 H ILE A 448 34.974 9.673 -0.031 1.00 1.00 H new ATOM 0 HA ILE A 448 37.325 8.637 -1.193 1.00 1.00 H new ATOM 0 HB ILE A 448 36.627 9.321 1.695 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.288 10.858 -0.367 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.572 11.140 -0.143 1.00 1.00 H new ATOM 0 HG21 ILE A 448 39.099 9.378 2.058 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.563 7.748 1.588 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.356 8.801 0.394 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.908 12.748 1.201 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.962 11.682 2.267 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.704 11.395 2.040 1.00 1.00 H new ATOM 316 N VAL A 449 35.672 6.683 0.882 1.00 1.00 N ATOM 317 CA VAL A 449 35.558 5.314 1.345 1.00 1.00 C ATOM 318 C VAL A 449 35.410 4.374 0.163 1.00 1.00 C ATOM 319 O VAL A 449 36.055 3.330 0.123 1.00 1.00 O ATOM 320 CB VAL A 449 34.355 5.150 2.282 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.147 3.657 2.598 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.630 5.922 3.576 1.00 1.00 C ATOM 0 H VAL A 449 34.938 7.312 1.208 1.00 1.00 H new ATOM 0 HA VAL A 449 36.466 5.068 1.896 1.00 1.00 H new ATOM 0 HB VAL A 449 33.455 5.539 1.805 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.292 3.542 3.264 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.962 3.112 1.673 1.00 1.00 H new ATOM 0 HG13 VAL A 449 35.039 3.260 3.081 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.782 5.814 4.252 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.526 5.526 4.053 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.778 6.977 3.346 1.00 1.00 H new ATOM 332 N ILE A 450 34.569 4.731 -0.798 1.00 1.00 N ATOM 333 CA ILE A 450 34.355 3.889 -1.964 1.00 1.00 C ATOM 334 C ILE A 450 35.652 3.730 -2.778 1.00 1.00 C ATOM 335 O ILE A 450 35.969 2.624 -3.220 1.00 1.00 O ATOM 336 CB ILE A 450 33.266 4.506 -2.852 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.909 4.467 -2.132 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.158 3.711 -4.157 1.00 1.00 C ATOM 339 CD1 ILE A 450 30.904 5.338 -2.892 1.00 1.00 C ATOM 0 H ILE A 450 34.026 5.595 -0.792 1.00 1.00 H new ATOM 0 HA ILE A 450 34.041 2.903 -1.621 1.00 1.00 H new ATOM 0 HB ILE A 450 33.533 5.541 -3.066 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.546 3.441 -2.073 1.00 1.00 H new ATOM 0 HG13 ILE A 450 32.017 4.826 -1.109 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.384 4.150 -4.787 1.00 1.00 H new ATOM 0 HG22 ILE A 450 34.113 3.741 -4.681 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.899 2.676 -3.932 1.00 1.00 H new ATOM 0 HD11 ILE A 450 29.941 5.311 -2.382 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.267 6.365 -2.928 1.00 1.00 H new ATOM 0 HD13 ILE A 450 30.788 4.958 -3.907 1.00 1.00 H new ATOM 351 N PHE A 451 36.394 4.823 -2.982 1.00 1.00 N ATOM 352 CA PHE A 451 37.631 4.711 -3.762 1.00 1.00 C ATOM 353 C PHE A 451 38.598 3.739 -3.093 1.00 1.00 C ATOM 354 O PHE A 451 39.170 2.870 -3.746 1.00 1.00 O ATOM 355 CB PHE A 451 38.319 6.072 -3.942 1.00 1.00 C ATOM 356 CG PHE A 451 37.547 6.915 -4.928 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.470 6.520 -6.269 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.917 8.092 -4.509 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.763 7.301 -7.190 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.211 8.873 -5.429 1.00 1.00 C ATOM 361 CZ PHE A 451 36.133 8.478 -6.769 1.00 1.00 C ATOM 0 H PHE A 451 36.174 5.757 -2.636 1.00 1.00 H new ATOM 0 HA PHE A 451 37.356 4.335 -4.747 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.383 6.586 -2.983 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.340 5.929 -4.295 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.957 5.612 -6.593 1.00 1.00 H new ATOM 0 HD2 PHE A 451 36.976 8.397 -3.475 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.703 6.996 -8.224 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.726 9.782 -5.105 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.587 9.081 -7.479 1.00 1.00 H new ATOM 371 N LEU A 452 38.758 3.876 -1.783 1.00 1.00 N ATOM 372 CA LEU A 452 39.625 2.993 -1.015 1.00 1.00 C ATOM 373 C LEU A 452 39.078 1.561 -0.994 1.00 1.00 C ATOM 374 O LEU A 452 39.840 0.596 -1.062 1.00 1.00 O ATOM 375 CB LEU A 452 39.754 3.523 0.421 1.00 1.00 C ATOM 376 CG LEU A 452 40.662 2.609 1.256 1.00 1.00 C ATOM 377 CD1 LEU A 452 42.041 2.506 0.605 1.00 1.00 C ATOM 378 CD2 LEU A 452 40.825 3.194 2.659 1.00 1.00 C ATOM 0 H LEU A 452 38.295 4.595 -1.227 1.00 1.00 H new ATOM 0 HA LEU A 452 40.606 2.974 -1.491 1.00 1.00 H new ATOM 0 HB2 LEU A 452 40.162 4.534 0.406 1.00 1.00 H new ATOM 0 HB3 LEU A 452 38.768 3.584 0.882 1.00 1.00 H new ATOM 0 HG LEU A 452 40.208 1.619 1.313 1.00 1.00 H new ATOM 0 HD11 LEU A 452 42.678 1.856 1.204 1.00 1.00 H new ATOM 0 HD12 LEU A 452 41.940 2.091 -0.398 1.00 1.00 H new ATOM 0 HD13 LEU A 452 42.489 3.498 0.544 1.00 1.00 H new ATOM 0 HD21 LEU A 452 41.470 2.545 3.251 1.00 1.00 H new ATOM 0 HD22 LEU A 452 41.273 4.185 2.590 1.00 1.00 H new ATOM 0 HD23 LEU A 452 39.848 3.270 3.137 1.00 1.00 H new ATOM 390 N THR A 453 37.758 1.437 -0.870 1.00 1.00 N ATOM 391 CA THR A 453 37.125 0.119 -0.810 1.00 1.00 C ATOM 392 C THR A 453 37.336 -0.684 -2.098 1.00 1.00 C ATOM 393 O THR A 453 37.677 -1.869 -2.046 1.00 1.00 O ATOM 394 CB THR A 453 35.623 0.279 -0.559 1.00 1.00 C ATOM 395 OG1 THR A 453 35.416 0.921 0.694 1.00 1.00 O ATOM 396 CG2 THR A 453 34.959 -1.100 -0.549 1.00 1.00 C ATOM 0 H THR A 453 37.111 2.223 -0.810 1.00 1.00 H new ATOM 0 HA THR A 453 37.593 -0.429 0.008 1.00 1.00 H new ATOM 0 HB THR A 453 35.183 0.886 -1.351 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.794 1.825 0.665 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.890 -0.988 -0.370 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.117 -1.587 -1.511 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.397 -1.709 0.242 1.00 1.00 H new ATOM 404 N ILE A 454 37.114 -0.050 -3.248 1.00 1.00 N ATOM 405 CA ILE A 454 37.266 -0.739 -4.530 1.00 1.00 C ATOM 406 C ILE A 454 38.729 -1.066 -4.821 1.00 1.00 C ATOM 407 O ILE A 454 39.047 -2.129 -5.352 1.00 1.00 O ATOM 408 CB ILE A 454 36.665 0.101 -5.677 1.00 1.00 C ATOM 409 CG1 ILE A 454 36.235 -0.819 -6.830 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.699 1.098 -6.202 1.00 1.00 C ATOM 411 CD1 ILE A 454 35.447 -0.010 -7.863 1.00 1.00 C ATOM 0 H ILE A 454 36.832 0.928 -3.320 1.00 1.00 H new ATOM 0 HA ILE A 454 36.720 -1.680 -4.462 1.00 1.00 H new ATOM 0 HB ILE A 454 35.801 0.641 -5.291 1.00 1.00 H new ATOM 0 HG12 ILE A 454 37.111 -1.269 -7.297 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.623 -1.636 -6.448 1.00 1.00 H new ATOM 0 HG21 ILE A 454 37.262 1.684 -7.011 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.004 1.764 -5.395 1.00 1.00 H new ATOM 0 HG23 ILE A 454 38.569 0.557 -6.575 1.00 1.00 H new ATOM 0 HD11 ILE A 454 35.142 -0.663 -8.681 1.00 1.00 H new ATOM 0 HD12 ILE A 454 34.562 0.419 -7.392 1.00 1.00 H new ATOM 0 HD13 ILE A 454 36.074 0.791 -8.253 1.00 1.00 H new ATOM 423 N ALA A 455 39.605 -0.126 -4.485 1.00 1.00 N ATOM 424 CA ALA A 455 41.030 -0.314 -4.739 1.00 1.00 C ATOM 425 C ALA A 455 41.576 -1.508 -3.964 1.00 1.00 C ATOM 426 O ALA A 455 42.362 -2.292 -4.495 1.00 1.00 O ATOM 427 CB ALA A 455 41.800 0.945 -4.341 1.00 1.00 C ATOM 0 H ALA A 455 39.360 0.760 -4.043 1.00 1.00 H new ATOM 0 HA ALA A 455 41.159 -0.505 -5.804 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.863 0.798 -4.533 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.440 1.792 -4.925 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.647 1.145 -3.280 1.00 1.00 H new ATOM 433 N VAL A 456 41.156 -1.648 -2.714 1.00 1.00 N ATOM 434 CA VAL A 456 41.613 -2.756 -1.886 1.00 1.00 C ATOM 435 C VAL A 456 41.134 -4.096 -2.438 1.00 1.00 C ATOM 436 O VAL A 456 41.912 -5.048 -2.514 1.00 1.00 O ATOM 437 CB VAL A 456 41.098 -2.580 -0.459 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.406 -3.838 0.354 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.789 -1.377 0.184 1.00 1.00 C ATOM 0 H VAL A 456 40.504 -1.013 -2.253 1.00 1.00 H new ATOM 0 HA VAL A 456 42.703 -2.754 -1.891 1.00 1.00 H new ATOM 0 HB VAL A 456 40.021 -2.416 -0.478 1.00 1.00 H new ATOM 0 HG11 VAL A 456 41.038 -3.712 1.372 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.916 -4.697 -0.105 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.483 -4.003 0.375 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.423 -1.249 1.203 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.866 -1.544 0.203 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.571 -0.480 -0.395 1.00 1.00 H new ATOM 449 N LEU A 457 39.864 -4.180 -2.820 1.00 1.00 N ATOM 450 CA LEU A 457 39.335 -5.432 -3.352 1.00 1.00 C ATOM 451 C LEU A 457 40.043 -5.812 -4.651 1.00 1.00 C ATOM 452 O LEU A 457 40.404 -6.970 -4.863 1.00 1.00 O ATOM 453 CB LEU A 457 37.832 -5.298 -3.609 1.00 1.00 C ATOM 454 CG LEU A 457 37.085 -5.196 -2.274 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.620 -4.846 -2.536 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.159 -6.529 -1.515 1.00 1.00 C ATOM 0 H LEU A 457 39.193 -3.413 -2.773 1.00 1.00 H new ATOM 0 HA LEU A 457 39.511 -6.216 -2.616 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.635 -4.414 -4.215 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.472 -6.158 -4.173 1.00 1.00 H new ATOM 0 HG LEU A 457 37.551 -4.418 -1.670 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.088 -4.773 -1.587 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.562 -3.891 -3.059 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.164 -5.624 -3.149 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.624 -6.440 -0.570 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.704 -7.316 -2.117 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.202 -6.779 -1.319 1.00 1.00 H new ATOM 468 N LEU A 458 40.239 -4.816 -5.509 1.00 1.00 N ATOM 469 CA LEU A 458 40.909 -5.024 -6.789 1.00 1.00 C ATOM 470 C LEU A 458 42.359 -5.451 -6.593 1.00 1.00 C ATOM 471 O LEU A 458 42.862 -6.312 -7.315 1.00 1.00 O ATOM 472 CB LEU A 458 40.861 -3.739 -7.619 1.00 1.00 C ATOM 473 CG LEU A 458 39.421 -3.473 -8.080 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.335 -2.081 -8.706 1.00 1.00 C ATOM 475 CD2 LEU A 458 38.990 -4.522 -9.116 1.00 1.00 C ATOM 0 H LEU A 458 39.943 -3.855 -5.341 1.00 1.00 H new ATOM 0 HA LEU A 458 40.385 -5.822 -7.315 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.224 -2.899 -7.027 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.519 -3.828 -8.483 1.00 1.00 H new ATOM 0 HG LEU A 458 38.759 -3.533 -7.216 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.313 -1.892 -9.033 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.624 -1.332 -7.969 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.007 -2.025 -9.563 1.00 1.00 H new ATOM 0 HD21 LEU A 458 37.967 -4.321 -9.434 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.654 -4.475 -9.979 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.043 -5.516 -8.671 1.00 1.00 H new ATOM 487 N ALA A 459 43.038 -4.827 -5.634 1.00 1.00 N ATOM 488 CA ALA A 459 44.439 -5.139 -5.382 1.00 1.00 C ATOM 489 C ALA A 459 44.621 -6.594 -4.964 1.00 1.00 C ATOM 490 O ALA A 459 45.563 -7.263 -5.383 1.00 1.00 O ATOM 491 CB ALA A 459 44.987 -4.223 -4.286 1.00 1.00 C ATOM 0 H ALA A 459 42.644 -4.110 -5.025 1.00 1.00 H new ATOM 0 HA ALA A 459 44.988 -4.979 -6.310 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.035 -4.462 -4.103 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.902 -3.184 -4.604 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.416 -4.370 -3.370 1.00 1.00 H new ATOM 497 N LEU A 460 43.716 -7.061 -4.110 1.00 1.00 N ATOM 498 CA LEU A 460 43.802 -8.429 -3.613 1.00 1.00 C ATOM 499 C LEU A 460 43.684 -9.433 -4.754 1.00 1.00 C ATOM 500 O LEU A 460 44.443 -10.397 -4.813 1.00 1.00 O ATOM 501 CB LEU A 460 42.688 -8.684 -2.594 1.00 1.00 C ATOM 502 CG LEU A 460 42.959 -7.877 -1.317 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.742 -7.962 -0.395 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.190 -8.430 -0.586 1.00 1.00 C ATOM 0 H LEU A 460 42.927 -6.523 -3.752 1.00 1.00 H new ATOM 0 HA LEU A 460 44.774 -8.556 -3.136 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.724 -8.401 -3.017 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.633 -9.747 -2.359 1.00 1.00 H new ATOM 0 HG LEU A 460 43.147 -6.838 -1.590 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.933 -7.389 0.513 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.870 -7.554 -0.905 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.555 -9.004 -0.134 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.369 -7.847 0.317 1.00 1.00 H new ATOM 0 HD22 LEU A 460 44.016 -9.472 -0.317 1.00 1.00 H new ATOM 0 HD23 LEU A 460 45.061 -8.364 -1.239 1.00 1.00 H new ATOM 516 N ARG A 461 42.752 -9.204 -5.672 1.00 1.00 N ATOM 517 CA ARG A 461 42.587 -10.104 -6.808 1.00 1.00 C ATOM 518 C ARG A 461 43.870 -10.088 -7.644 1.00 1.00 C ATOM 519 O ARG A 461 44.400 -11.132 -8.030 1.00 1.00 O ATOM 520 CB ARG A 461 41.394 -9.629 -7.656 1.00 1.00 C ATOM 521 CG ARG A 461 40.681 -10.807 -8.344 1.00 1.00 C ATOM 522 CD ARG A 461 41.539 -11.371 -9.478 1.00 1.00 C ATOM 523 NE ARG A 461 40.832 -12.457 -10.153 1.00 1.00 N ATOM 524 CZ ARG A 461 41.034 -13.734 -9.828 1.00 1.00 C ATOM 525 NH1 ARG A 461 41.847 -14.051 -8.857 1.00 1.00 N ATOM 526 NH2 ARG A 461 40.403 -14.675 -10.478 1.00 1.00 N ATOM 0 H ARG A 461 42.107 -8.414 -5.654 1.00 1.00 H new ATOM 0 HA ARG A 461 42.396 -11.120 -6.463 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.686 -9.095 -7.022 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.742 -8.923 -8.410 1.00 1.00 H new ATOM 0 HG2 ARG A 461 40.474 -11.590 -7.614 1.00 1.00 H new ATOM 0 HG3 ARG A 461 39.720 -10.477 -8.738 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.775 -10.582 -10.192 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.486 -11.736 -9.081 1.00 1.00 H new ATOM 0 HE ARG A 461 40.166 -12.232 -10.892 1.00 1.00 H new ATOM 0 HH11 ARG A 461 42.334 -13.319 -8.340 1.00 1.00 H new ATOM 0 HH12 ARG A 461 41.995 -15.031 -8.615 1.00 1.00 H new ATOM 0 HH21 ARG A 461 39.759 -14.431 -11.231 1.00 1.00 H new ATOM 0 HH22 ARG A 461 40.554 -15.654 -10.233 1.00 1.00 H new ATOM 540 N PHE A 462 44.372 -8.883 -7.892 1.00 1.00 N ATOM 541 CA PHE A 462 45.598 -8.683 -8.657 1.00 1.00 C ATOM 542 C PHE A 462 46.779 -9.339 -7.960 1.00 1.00 C ATOM 543 O PHE A 462 47.581 -10.021 -8.593 1.00 1.00 O ATOM 544 CB PHE A 462 45.869 -7.187 -8.825 1.00 1.00 C ATOM 545 CG PHE A 462 47.132 -6.990 -9.628 1.00 1.00 C ATOM 546 CD1 PHE A 462 47.127 -7.221 -11.009 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.309 -6.578 -8.991 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.299 -7.040 -11.753 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.481 -6.397 -9.736 1.00 1.00 C ATOM 550 CZ PHE A 462 49.476 -6.628 -11.117 1.00 1.00 C ATOM 0 H PHE A 462 43.941 -8.017 -7.568 1.00 1.00 H new ATOM 0 HA PHE A 462 45.470 -9.143 -9.637 1.00 1.00 H new ATOM 0 HB2 PHE A 462 45.028 -6.709 -9.327 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.969 -6.713 -7.849 1.00 1.00 H new ATOM 0 HD1 PHE A 462 46.219 -7.539 -11.500 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.313 -6.400 -7.926 1.00 1.00 H new ATOM 0 HE1 PHE A 462 48.295 -7.218 -12.818 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.389 -6.079 -9.245 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.380 -6.488 -11.691 1.00 1.00 H new ATOM 560 N CYS A 463 46.875 -9.142 -6.654 1.00 1.00 N ATOM 561 CA CYS A 463 47.948 -9.725 -5.865 1.00 1.00 C ATOM 562 C CYS A 463 47.665 -11.196 -5.607 1.00 1.00 C ATOM 563 O CYS A 463 48.576 -11.974 -5.333 1.00 1.00 O ATOM 564 CB CYS A 463 48.079 -8.988 -4.531 1.00 1.00 C ATOM 565 SG CYS A 463 48.439 -7.241 -4.839 1.00 1.00 S ATOM 0 H CYS A 463 46.217 -8.578 -6.115 1.00 1.00 H new ATOM 0 HA CYS A 463 48.881 -9.630 -6.420 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.157 -9.085 -3.958 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.874 -9.434 -3.933 1.00 1.00 H new ATOM 0 HG CYS A 463 47.346 -6.627 -5.182 1.00 1.00 H new ATOM 571 N GLY A 464 46.393 -11.572 -5.697 1.00 1.00 N ATOM 572 CA GLY A 464 46.018 -12.959 -5.461 1.00 1.00 C ATOM 573 C GLY A 464 46.661 -13.885 -6.487 1.00 1.00 C ATOM 574 O GLY A 464 47.275 -14.889 -6.128 1.00 1.00 O ATOM 0 H GLY A 464 45.619 -10.949 -5.927 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.323 -13.256 -4.458 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.933 -13.058 -5.507 1.00 1.00 H new ATOM 578 N ILE A 465 46.525 -13.543 -7.764 1.00 1.00 N ATOM 579 CA ILE A 465 47.106 -14.354 -8.830 1.00 1.00 C ATOM 580 C ILE A 465 48.629 -14.369 -8.719 1.00 1.00 C ATOM 581 O ILE A 465 49.261 -15.416 -8.859 1.00 1.00 O ATOM 582 CB ILE A 465 46.699 -13.796 -10.195 1.00 1.00 C ATOM 583 CG1 ILE A 465 45.196 -13.999 -10.400 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.467 -14.530 -11.295 1.00 1.00 C ATOM 585 CD1 ILE A 465 44.735 -13.203 -11.622 1.00 1.00 C ATOM 0 H ILE A 465 46.022 -12.716 -8.085 1.00 1.00 H new ATOM 0 HA ILE A 465 46.733 -15.373 -8.730 1.00 1.00 H new ATOM 0 HB ILE A 465 46.932 -12.732 -10.237 1.00 1.00 H new ATOM 0 HG12 ILE A 465 44.977 -15.058 -10.539 1.00 1.00 H new ATOM 0 HG13 ILE A 465 44.650 -13.674 -9.514 1.00 1.00 H new ATOM 0 HG21 ILE A 465 47.177 -14.133 -12.268 1.00 1.00 H new ATOM 0 HG22 ILE A 465 48.538 -14.387 -11.149 1.00 1.00 H new ATOM 0 HG23 ILE A 465 47.234 -15.594 -11.253 1.00 1.00 H new ATOM 0 HD11 ILE A 465 43.665 -13.348 -11.768 1.00 1.00 H new ATOM 0 HD12 ILE A 465 44.940 -12.144 -11.465 1.00 1.00 H new ATOM 0 HD13 ILE A 465 45.272 -13.549 -12.505 1.00 1.00 H new