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 -18:sc= -0.0347 USER MOD Single : A 463 CYS SG : rot 81:sc= 0.337 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.968 13.753 1.843 1.00 1.00 N ATOM 210 CA TRP A 443 29.145 13.253 0.474 1.00 1.00 C ATOM 211 C TRP A 443 30.623 13.003 0.125 1.00 1.00 C ATOM 212 O TRP A 443 30.962 11.970 -0.467 1.00 1.00 O ATOM 213 CB TRP A 443 28.526 14.242 -0.526 1.00 1.00 C ATOM 214 CG TRP A 443 29.144 15.601 -0.375 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.641 16.607 0.376 1.00 1.00 C ATOM 216 CD2 TRP A 443 30.350 16.123 -1.000 1.00 1.00 C ATOM 217 NE1 TRP A 443 29.473 17.710 0.265 1.00 1.00 N ATOM 218 CE2 TRP A 443 30.539 17.461 -0.573 1.00 1.00 C ATOM 219 CE3 TRP A 443 31.294 15.570 -1.882 1.00 1.00 C ATOM 220 CZ2 TRP A 443 31.625 18.222 -1.005 1.00 1.00 C ATOM 221 CZ3 TRP A 443 32.387 16.332 -2.320 1.00 1.00 C ATOM 222 CH2 TRP A 443 32.554 17.656 -1.882 1.00 1.00 C ATOM 0 HA TRP A 443 28.634 12.292 0.410 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.675 13.880 -1.543 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.450 14.306 -0.364 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.738 16.559 0.966 1.00 1.00 H new ATOM 0 HE1 TRP A 443 29.316 18.597 0.744 1.00 1.00 H new ATOM 0 HE3 TRP A 443 31.177 14.552 -2.225 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 31.747 19.240 -0.665 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 33.106 15.897 -2.999 1.00 1.00 H new ATOM 0 HH2 TRP A 443 33.399 18.236 -2.223 1.00 1.00 H new ATOM 233 N VAL A 444 31.504 13.942 0.475 1.00 1.00 N ATOM 234 CA VAL A 444 32.924 13.770 0.164 1.00 1.00 C ATOM 235 C VAL A 444 33.503 12.596 0.941 1.00 1.00 C ATOM 236 O VAL A 444 34.325 11.841 0.423 1.00 1.00 O ATOM 237 CB VAL A 444 33.717 15.054 0.460 1.00 1.00 C ATOM 238 CG1 VAL A 444 34.148 15.091 1.930 1.00 1.00 C ATOM 239 CG2 VAL A 444 34.967 15.087 -0.428 1.00 1.00 C ATOM 0 H VAL A 444 31.269 14.807 0.961 1.00 1.00 H new ATOM 0 HA VAL A 444 33.010 13.559 -0.902 1.00 1.00 H new ATOM 0 HB VAL A 444 33.083 15.916 0.255 1.00 1.00 H new ATOM 0 HG11 VAL A 444 34.708 16.006 2.122 1.00 1.00 H new ATOM 0 HG12 VAL A 444 33.265 15.065 2.569 1.00 1.00 H new ATOM 0 HG13 VAL A 444 34.778 14.228 2.146 1.00 1.00 H new ATOM 0 HG21 VAL A 444 35.535 15.995 -0.224 1.00 1.00 H new ATOM 0 HG22 VAL A 444 35.587 14.216 -0.216 1.00 1.00 H new ATOM 0 HG23 VAL A 444 34.669 15.074 -1.476 1.00 1.00 H new ATOM 249 N LEU A 445 33.067 12.452 2.190 1.00 1.00 N ATOM 250 CA LEU A 445 33.550 11.367 3.039 1.00 1.00 C ATOM 251 C LEU A 445 33.166 10.024 2.416 1.00 1.00 C ATOM 252 O LEU A 445 33.956 9.079 2.378 1.00 1.00 O ATOM 253 CB LEU A 445 32.920 11.509 4.437 1.00 1.00 C ATOM 254 CG LEU A 445 33.758 10.804 5.525 1.00 1.00 C ATOM 255 CD1 LEU A 445 33.946 9.323 5.192 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.133 11.476 5.647 1.00 1.00 C ATOM 0 H LEU A 445 32.386 13.068 2.634 1.00 1.00 H new ATOM 0 HA LEU A 445 34.635 11.414 3.128 1.00 1.00 H new ATOM 0 HB2 LEU A 445 32.821 12.566 4.684 1.00 1.00 H new ATOM 0 HB3 LEU A 445 31.914 11.089 4.425 1.00 1.00 H new ATOM 0 HG LEU A 445 33.224 10.887 6.472 1.00 1.00 H new ATOM 0 HD11 LEU A 445 34.539 8.847 5.973 1.00 1.00 H new ATOM 0 HD12 LEU A 445 32.972 8.838 5.130 1.00 1.00 H new ATOM 0 HD13 LEU A 445 34.461 9.228 4.236 1.00 1.00 H new ATOM 0 HD21 LEU A 445 35.717 10.972 6.417 1.00 1.00 H new ATOM 0 HD22 LEU A 445 35.656 11.410 4.693 1.00 1.00 H new ATOM 0 HD23 LEU A 445 35.003 12.524 5.918 1.00 1.00 H new ATOM 268 N ALA A 446 31.926 9.957 1.931 1.00 1.00 N ATOM 269 CA ALA A 446 31.403 8.737 1.321 1.00 1.00 C ATOM 270 C ALA A 446 32.198 8.332 0.076 1.00 1.00 C ATOM 271 O ALA A 446 32.483 7.151 -0.148 1.00 1.00 O ATOM 272 CB ALA A 446 29.939 8.959 0.933 1.00 1.00 C ATOM 0 H ALA A 446 31.266 10.734 1.949 1.00 1.00 H new ATOM 0 HA ALA A 446 31.492 7.932 2.051 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.542 8.052 0.477 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.359 9.201 1.824 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.872 9.782 0.222 1.00 1.00 H new ATOM 278 N LEU A 447 32.537 9.336 -0.732 1.00 1.00 N ATOM 279 CA LEU A 447 33.282 9.117 -1.971 1.00 1.00 C ATOM 280 C LEU A 447 34.658 8.521 -1.698 1.00 1.00 C ATOM 281 O LEU A 447 35.113 7.633 -2.419 1.00 1.00 O ATOM 282 CB LEU A 447 33.431 10.437 -2.734 1.00 1.00 C ATOM 283 CG LEU A 447 32.068 10.872 -3.295 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.185 12.287 -3.865 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.618 9.915 -4.407 1.00 1.00 C ATOM 0 H LEU A 447 32.306 10.313 -0.550 1.00 1.00 H new ATOM 0 HA LEU A 447 32.720 8.406 -2.577 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.824 11.208 -2.071 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.148 10.319 -3.547 1.00 1.00 H new ATOM 0 HG LEU A 447 31.332 10.852 -2.491 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.220 12.599 -4.264 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.490 12.973 -3.075 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.928 12.298 -4.662 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.651 10.236 -4.794 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.352 9.922 -5.213 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.531 8.906 -4.005 1.00 1.00 H new ATOM 297 N ILE A 448 35.320 9.018 -0.659 1.00 1.00 N ATOM 298 CA ILE A 448 36.655 8.541 -0.301 1.00 1.00 C ATOM 299 C ILE A 448 36.614 7.062 0.071 1.00 1.00 C ATOM 300 O ILE A 448 37.492 6.285 -0.309 1.00 1.00 O ATOM 301 CB ILE A 448 37.188 9.346 0.887 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.448 10.791 0.450 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.494 8.721 1.384 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.712 11.655 1.683 1.00 1.00 C ATOM 0 H ILE A 448 34.956 9.750 -0.049 1.00 1.00 H new ATOM 0 HA ILE A 448 37.312 8.671 -1.161 1.00 1.00 H new ATOM 0 HB ILE A 448 36.452 9.336 1.691 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.303 10.830 -0.225 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.590 11.176 -0.100 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.873 9.295 2.230 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.310 7.693 1.696 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.230 8.730 0.580 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.897 12.684 1.374 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.844 11.625 2.341 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.584 11.274 2.215 1.00 1.00 H new ATOM 316 N VAL A 449 35.594 6.694 0.838 1.00 1.00 N ATOM 317 CA VAL A 449 35.442 5.314 1.287 1.00 1.00 C ATOM 318 C VAL A 449 35.273 4.381 0.093 1.00 1.00 C ATOM 319 O VAL A 449 35.871 3.307 0.050 1.00 1.00 O ATOM 320 CB VAL A 449 34.234 5.193 2.219 1.00 1.00 C ATOM 321 CG1 VAL A 449 33.974 3.719 2.534 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.518 5.945 3.523 1.00 1.00 C ATOM 0 H VAL A 449 34.863 7.328 1.161 1.00 1.00 H new ATOM 0 HA VAL A 449 36.341 5.026 1.831 1.00 1.00 H new ATOM 0 HB VAL A 449 33.358 5.621 1.731 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.113 3.635 3.198 1.00 1.00 H new ATOM 0 HG12 VAL A 449 33.773 3.179 1.609 1.00 1.00 H new ATOM 0 HG13 VAL A 449 34.850 3.291 3.020 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.658 5.859 4.187 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.395 5.515 4.007 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.704 6.996 3.304 1.00 1.00 H new ATOM 332 N ILE A 450 34.455 4.784 -0.872 1.00 1.00 N ATOM 333 CA ILE A 450 34.219 3.966 -2.056 1.00 1.00 C ATOM 334 C ILE A 450 35.514 3.778 -2.852 1.00 1.00 C ATOM 335 O ILE A 450 35.810 2.673 -3.306 1.00 1.00 O ATOM 336 CB ILE A 450 33.166 4.635 -2.951 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.789 4.631 -2.256 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.080 3.906 -4.294 1.00 1.00 C ATOM 339 CD1 ILE A 450 31.320 3.200 -1.945 1.00 1.00 C ATOM 0 H ILE A 450 33.946 5.668 -0.859 1.00 1.00 H new ATOM 0 HA ILE A 450 33.860 2.990 -1.731 1.00 1.00 H new ATOM 0 HB ILE A 450 33.463 5.669 -3.127 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.845 5.206 -1.332 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.056 5.125 -2.894 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.331 4.388 -4.922 1.00 1.00 H new ATOM 0 HG22 ILE A 450 34.049 3.944 -4.791 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.799 2.866 -4.126 1.00 1.00 H new ATOM 0 HD11 ILE A 450 30.347 3.234 -1.456 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.240 2.634 -2.873 1.00 1.00 H new ATOM 0 HD13 ILE A 450 32.041 2.716 -1.286 1.00 1.00 H new ATOM 351 N PHE A 451 36.281 4.853 -3.022 1.00 1.00 N ATOM 352 CA PHE A 451 37.527 4.727 -3.780 1.00 1.00 C ATOM 353 C PHE A 451 38.471 3.735 -3.105 1.00 1.00 C ATOM 354 O PHE A 451 39.041 2.862 -3.757 1.00 1.00 O ATOM 355 CB PHE A 451 38.241 6.079 -3.928 1.00 1.00 C ATOM 356 CG PHE A 451 37.512 6.953 -4.927 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.427 6.561 -6.270 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.921 8.153 -4.512 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.754 7.368 -7.194 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.246 8.958 -5.439 1.00 1.00 C ATOM 361 CZ PHE A 451 36.162 8.566 -6.779 1.00 1.00 C ATOM 0 H PHE A 451 36.076 5.785 -2.663 1.00 1.00 H new ATOM 0 HA PHE A 451 37.260 4.363 -4.772 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.287 6.581 -2.962 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.269 5.921 -4.255 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.881 5.636 -6.592 1.00 1.00 H new ATOM 0 HD2 PHE A 451 36.986 8.458 -3.478 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.691 7.066 -8.229 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.790 9.883 -5.118 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.641 9.187 -7.492 1.00 1.00 H new ATOM 371 N LEU A 452 38.626 3.876 -1.792 1.00 1.00 N ATOM 372 CA LEU A 452 39.493 2.997 -1.011 1.00 1.00 C ATOM 373 C LEU A 452 38.973 1.560 -1.006 1.00 1.00 C ATOM 374 O LEU A 452 39.760 0.616 -1.090 1.00 1.00 O ATOM 375 CB LEU A 452 39.591 3.522 0.429 1.00 1.00 C ATOM 376 CG LEU A 452 40.491 2.611 1.277 1.00 1.00 C ATOM 377 CD1 LEU A 452 41.882 2.511 0.646 1.00 1.00 C ATOM 378 CD2 LEU A 452 40.618 3.200 2.683 1.00 1.00 C ATOM 0 H LEU A 452 38.159 4.597 -1.242 1.00 1.00 H new ATOM 0 HA LEU A 452 40.481 2.993 -1.472 1.00 1.00 H new ATOM 0 HB2 LEU A 452 39.991 4.536 0.426 1.00 1.00 H new ATOM 0 HB3 LEU A 452 38.596 3.573 0.872 1.00 1.00 H new ATOM 0 HG LEU A 452 40.049 1.616 1.326 1.00 1.00 H new ATOM 0 HD11 LEU A 452 42.512 1.863 1.255 1.00 1.00 H new ATOM 0 HD12 LEU A 452 41.797 2.095 -0.358 1.00 1.00 H new ATOM 0 HD13 LEU A 452 42.329 3.504 0.591 1.00 1.00 H new ATOM 0 HD21 LEU A 452 41.256 2.558 3.290 1.00 1.00 H new ATOM 0 HD22 LEU A 452 41.058 4.195 2.622 1.00 1.00 H new ATOM 0 HD23 LEU A 452 39.631 3.267 3.140 1.00 1.00 H new ATOM 390 N THR A 453 37.659 1.397 -0.890 1.00 1.00 N ATOM 391 CA THR A 453 37.080 0.055 -0.858 1.00 1.00 C ATOM 392 C THR A 453 37.346 -0.682 -2.168 1.00 1.00 C ATOM 393 O THR A 453 37.681 -1.867 -2.172 1.00 1.00 O ATOM 394 CB THR A 453 35.573 0.137 -0.617 1.00 1.00 C ATOM 395 OG1 THR A 453 34.984 0.961 -1.610 1.00 1.00 O ATOM 396 CG2 THR A 453 35.308 0.733 0.767 1.00 1.00 C ATOM 0 H THR A 453 36.985 2.159 -0.818 1.00 1.00 H new ATOM 0 HA THR A 453 37.549 -0.496 -0.043 1.00 1.00 H new ATOM 0 HB THR A 453 35.140 -0.862 -0.668 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.677 1.512 -2.031 1.00 1.00 H new ATOM 0 HG21 THR A 453 34.233 0.791 0.938 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.763 0.100 1.529 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.739 1.733 0.821 1.00 1.00 H new ATOM 404 N ILE A 454 37.192 0.030 -3.278 1.00 1.00 N ATOM 405 CA ILE A 454 37.418 -0.550 -4.595 1.00 1.00 C ATOM 406 C ILE A 454 38.884 -0.935 -4.783 1.00 1.00 C ATOM 407 O ILE A 454 39.201 -1.993 -5.324 1.00 1.00 O ATOM 408 CB ILE A 454 37.008 0.450 -5.677 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.490 0.640 -5.643 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.424 -0.081 -7.050 1.00 1.00 C ATOM 411 CD1 ILE A 454 35.102 1.835 -6.518 1.00 1.00 C ATOM 0 H ILE A 454 36.911 1.011 -3.292 1.00 1.00 H new ATOM 0 HA ILE A 454 36.813 -1.453 -4.678 1.00 1.00 H new ATOM 0 HB ILE A 454 37.500 1.405 -5.494 1.00 1.00 H new ATOM 0 HG12 ILE A 454 34.992 -0.262 -6.000 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.157 0.803 -4.618 1.00 1.00 H new ATOM 0 HG21 ILE A 454 37.131 0.633 -7.820 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.505 -0.218 -7.075 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.933 -1.036 -7.235 1.00 1.00 H new ATOM 0 HD11 ILE A 454 34.021 1.969 -6.493 1.00 1.00 H new ATOM 0 HD12 ILE A 454 35.588 2.735 -6.141 1.00 1.00 H new ATOM 0 HD13 ILE A 454 35.421 1.653 -7.544 1.00 1.00 H new ATOM 423 N ALA A 455 39.764 -0.036 -4.357 1.00 1.00 N ATOM 424 CA ALA A 455 41.201 -0.246 -4.507 1.00 1.00 C ATOM 425 C ALA A 455 41.693 -1.493 -3.774 1.00 1.00 C ATOM 426 O ALA A 455 42.442 -2.290 -4.338 1.00 1.00 O ATOM 427 CB ALA A 455 41.956 0.975 -3.982 1.00 1.00 C ATOM 0 H ALA A 455 39.510 0.843 -3.906 1.00 1.00 H new ATOM 0 HA ALA A 455 41.394 -0.391 -5.570 1.00 1.00 H new ATOM 0 HB1 ALA A 455 43.028 0.816 -4.095 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.658 1.858 -4.548 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.720 1.123 -2.928 1.00 1.00 H new ATOM 433 N VAL A 456 41.289 -1.660 -2.518 1.00 1.00 N ATOM 434 CA VAL A 456 41.732 -2.819 -1.749 1.00 1.00 C ATOM 435 C VAL A 456 41.193 -4.125 -2.332 1.00 1.00 C ATOM 436 O VAL A 456 41.926 -5.110 -2.408 1.00 1.00 O ATOM 437 CB VAL A 456 41.324 -2.680 -0.276 1.00 1.00 C ATOM 438 CG1 VAL A 456 39.808 -2.548 -0.158 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.785 -3.919 0.496 1.00 1.00 C ATOM 0 H VAL A 456 40.669 -1.022 -2.019 1.00 1.00 H new ATOM 0 HA VAL A 456 42.820 -2.854 -1.810 1.00 1.00 H new ATOM 0 HB VAL A 456 41.792 -1.787 0.139 1.00 1.00 H new ATOM 0 HG11 VAL A 456 39.532 -2.450 0.892 1.00 1.00 H new ATOM 0 HG12 VAL A 456 39.476 -1.665 -0.704 1.00 1.00 H new ATOM 0 HG13 VAL A 456 39.332 -3.434 -0.577 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.497 -3.824 1.543 1.00 1.00 H new ATOM 0 HG22 VAL A 456 41.318 -4.807 0.071 1.00 1.00 H new ATOM 0 HG23 VAL A 456 42.869 -4.010 0.425 1.00 1.00 H new ATOM 449 N LEU A 457 39.929 -4.149 -2.752 1.00 1.00 N ATOM 450 CA LEU A 457 39.372 -5.374 -3.322 1.00 1.00 C ATOM 451 C LEU A 457 40.115 -5.756 -4.601 1.00 1.00 C ATOM 452 O LEU A 457 40.448 -6.922 -4.822 1.00 1.00 O ATOM 453 CB LEU A 457 37.885 -5.182 -3.641 1.00 1.00 C ATOM 454 CG LEU A 457 37.081 -5.068 -2.340 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.641 -4.671 -2.666 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.083 -6.409 -1.592 1.00 1.00 C ATOM 0 H LEU A 457 39.287 -3.358 -2.711 1.00 1.00 H new ATOM 0 HA LEU A 457 39.487 -6.172 -2.589 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.747 -4.284 -4.244 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.520 -6.022 -4.232 1.00 1.00 H new ATOM 0 HG LEU A 457 37.540 -4.309 -1.706 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.068 -4.590 -1.742 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.636 -3.711 -3.182 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.191 -5.429 -3.307 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.509 -6.313 -0.671 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.634 -7.177 -2.221 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.108 -6.690 -1.352 1.00 1.00 H new ATOM 468 N LEU A 458 40.376 -4.749 -5.430 1.00 1.00 N ATOM 469 CA LEU A 458 41.089 -4.955 -6.685 1.00 1.00 C ATOM 470 C LEU A 458 42.516 -5.431 -6.437 1.00 1.00 C ATOM 471 O LEU A 458 43.021 -6.294 -7.157 1.00 1.00 O ATOM 472 CB LEU A 458 41.115 -3.659 -7.499 1.00 1.00 C ATOM 473 CG LEU A 458 39.708 -3.344 -8.019 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.695 -1.940 -8.626 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.294 -4.363 -9.090 1.00 1.00 C ATOM 0 H LEU A 458 40.104 -3.782 -5.254 1.00 1.00 H new ATOM 0 HA LEU A 458 40.560 -5.726 -7.246 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.476 -2.837 -6.880 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.808 -3.757 -8.335 1.00 1.00 H new ATOM 0 HG LEU A 458 39.004 -3.397 -7.188 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.695 -1.713 -8.997 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.973 -1.212 -7.864 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.407 -1.893 -9.450 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.293 -4.126 -9.450 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.997 -4.323 -9.922 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.298 -5.365 -8.660 1.00 1.00 H new ATOM 487 N ALA A 459 43.173 -4.851 -5.437 1.00 1.00 N ATOM 488 CA ALA A 459 44.552 -5.212 -5.132 1.00 1.00 C ATOM 489 C ALA A 459 44.668 -6.682 -4.747 1.00 1.00 C ATOM 490 O ALA A 459 45.609 -7.373 -5.135 1.00 1.00 O ATOM 491 CB ALA A 459 45.075 -4.342 -3.988 1.00 1.00 C ATOM 0 H ALA A 459 42.776 -4.135 -4.829 1.00 1.00 H new ATOM 0 HA ALA A 459 45.150 -5.044 -6.028 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.106 -4.616 -3.764 1.00 1.00 H new ATOM 0 HB2 ALA A 459 45.034 -3.293 -4.281 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.458 -4.496 -3.102 1.00 1.00 H new ATOM 497 N LEU A 460 43.705 -7.136 -3.950 1.00 1.00 N ATOM 498 CA LEU A 460 43.712 -8.514 -3.477 1.00 1.00 C ATOM 499 C LEU A 460 43.613 -9.495 -4.641 1.00 1.00 C ATOM 500 O LEU A 460 44.333 -10.491 -4.673 1.00 1.00 O ATOM 501 CB LEU A 460 42.538 -8.741 -2.521 1.00 1.00 C ATOM 502 CG LEU A 460 42.781 -7.978 -1.214 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.513 -8.013 -0.361 1.00 1.00 C ATOM 504 CD2 LEU A 460 43.937 -8.617 -0.431 1.00 1.00 C ATOM 0 H LEU A 460 42.918 -6.576 -3.622 1.00 1.00 H new ATOM 0 HA LEU A 460 44.653 -8.688 -2.956 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.610 -8.404 -2.983 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.424 -9.805 -2.316 1.00 1.00 H new ATOM 0 HG LEU A 460 43.040 -6.946 -1.451 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.685 -7.471 0.569 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.694 -7.546 -0.908 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.255 -9.048 -0.135 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.098 -8.065 0.495 1.00 1.00 H new ATOM 0 HD22 LEU A 460 43.690 -9.653 -0.197 1.00 1.00 H new ATOM 0 HD23 LEU A 460 44.845 -8.588 -1.034 1.00 1.00 H new ATOM 516 N ARG A 461 42.742 -9.216 -5.603 1.00 1.00 N ATOM 517 CA ARG A 461 42.609 -10.106 -6.751 1.00 1.00 C ATOM 518 C ARG A 461 43.907 -10.109 -7.551 1.00 1.00 C ATOM 519 O ARG A 461 44.399 -11.163 -7.956 1.00 1.00 O ATOM 520 CB ARG A 461 41.428 -9.648 -7.624 1.00 1.00 C ATOM 521 CG ARG A 461 41.202 -10.618 -8.795 1.00 1.00 C ATOM 522 CD ARG A 461 41.905 -10.113 -10.064 1.00 1.00 C ATOM 523 NE ARG A 461 41.682 -11.045 -11.163 1.00 1.00 N ATOM 524 CZ ARG A 461 40.604 -10.955 -11.938 1.00 1.00 C ATOM 525 NH1 ARG A 461 39.714 -10.026 -11.715 1.00 1.00 N ATOM 526 NH2 ARG A 461 40.435 -11.797 -12.919 1.00 1.00 N ATOM 0 H ARG A 461 42.130 -8.400 -5.614 1.00 1.00 H new ATOM 0 HA ARG A 461 42.413 -11.122 -6.409 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.524 -9.587 -7.017 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.622 -8.647 -8.008 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.580 -11.606 -8.533 1.00 1.00 H new ATOM 0 HG3 ARG A 461 40.134 -10.725 -8.984 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.527 -9.126 -10.331 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.974 -10.005 -9.879 1.00 1.00 H new ATOM 0 HE ARG A 461 42.366 -11.781 -11.341 1.00 1.00 H new ATOM 0 HH11 ARG A 461 39.845 -9.368 -10.946 1.00 1.00 H new ATOM 0 HH12 ARG A 461 38.888 -9.958 -12.310 1.00 1.00 H new ATOM 0 HH21 ARG A 461 41.129 -12.524 -13.092 1.00 1.00 H new ATOM 0 HH22 ARG A 461 39.609 -11.728 -13.513 1.00 1.00 H new ATOM 540 N PHE A 462 44.455 -8.915 -7.758 1.00 1.00 N ATOM 541 CA PHE A 462 45.705 -8.736 -8.493 1.00 1.00 C ATOM 542 C PHE A 462 46.854 -9.431 -7.782 1.00 1.00 C ATOM 543 O PHE A 462 47.657 -10.126 -8.403 1.00 1.00 O ATOM 544 CB PHE A 462 46.016 -7.246 -8.636 1.00 1.00 C ATOM 545 CG PHE A 462 47.302 -7.072 -9.408 1.00 1.00 C ATOM 546 CD1 PHE A 462 47.323 -7.287 -10.791 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.474 -6.695 -8.741 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.515 -7.125 -11.508 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.666 -6.534 -9.457 1.00 1.00 C ATOM 550 CZ PHE A 462 49.687 -6.749 -10.841 1.00 1.00 C ATOM 0 H PHE A 462 44.046 -8.044 -7.421 1.00 1.00 H new ATOM 0 HA PHE A 462 45.588 -9.181 -9.481 1.00 1.00 H new ATOM 0 HB2 PHE A 462 45.199 -6.741 -9.151 1.00 1.00 H new ATOM 0 HB3 PHE A 462 46.105 -6.786 -7.652 1.00 1.00 H new ATOM 0 HD1 PHE A 462 46.419 -7.578 -11.306 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.458 -6.528 -7.674 1.00 1.00 H new ATOM 0 HE1 PHE A 462 48.530 -7.290 -12.575 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.570 -6.244 -8.942 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.607 -6.625 -11.393 1.00 1.00 H new ATOM 560 N CYS A 463 46.921 -9.246 -6.473 1.00 1.00 N ATOM 561 CA CYS A 463 47.957 -9.851 -5.656 1.00 1.00 C ATOM 562 C CYS A 463 47.675 -11.328 -5.458 1.00 1.00 C ATOM 563 O CYS A 463 48.592 -12.116 -5.225 1.00 1.00 O ATOM 564 CB CYS A 463 48.018 -9.155 -4.296 1.00 1.00 C ATOM 565 SG CYS A 463 48.463 -7.416 -4.527 1.00 1.00 S ATOM 0 H CYS A 463 46.259 -8.673 -5.949 1.00 1.00 H new ATOM 0 HA CYS A 463 48.914 -9.738 -6.165 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.054 -9.231 -3.793 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.751 -9.647 -3.656 1.00 1.00 H new ATOM 0 HG CYS A 463 47.409 -6.741 -4.877 1.00 1.00 H new ATOM 571 N GLY A 464 46.404 -11.702 -5.539 1.00 1.00 N ATOM 572 CA GLY A 464 46.045 -13.098 -5.348 1.00 1.00 C ATOM 573 C GLY A 464 46.627 -13.983 -6.446 1.00 1.00 C ATOM 574 O GLY A 464 47.305 -14.968 -6.161 1.00 1.00 O ATOM 0 H GLY A 464 45.623 -11.075 -5.731 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.406 -13.437 -4.377 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.960 -13.197 -5.337 1.00 1.00 H new ATOM 578 N ILE A 465 46.376 -13.621 -7.703 1.00 1.00 N ATOM 579 CA ILE A 465 46.891 -14.397 -8.829 1.00 1.00 C ATOM 580 C ILE A 465 48.417 -14.369 -8.856 1.00 1.00 C ATOM 581 O ILE A 465 49.060 -15.399 -9.061 1.00 1.00 O ATOM 582 CB ILE A 465 46.349 -13.833 -10.144 1.00 1.00 C ATOM 583 CG1 ILE A 465 44.813 -13.770 -10.087 1.00 1.00 C ATOM 584 CG2 ILE A 465 46.800 -14.712 -11.314 1.00 1.00 C ATOM 585 CD1 ILE A 465 44.215 -15.159 -9.814 1.00 1.00 C ATOM 0 H ILE A 465 45.825 -12.804 -7.966 1.00 1.00 H new ATOM 0 HA ILE A 465 46.562 -15.429 -8.709 1.00 1.00 H new ATOM 0 HB ILE A 465 46.740 -12.826 -10.292 1.00 1.00 H new ATOM 0 HG12 ILE A 465 44.503 -13.076 -9.306 1.00 1.00 H new ATOM 0 HG13 ILE A 465 44.426 -13.382 -11.029 1.00 1.00 H new ATOM 0 HG21 ILE A 465 46.410 -14.304 -12.247 1.00 1.00 H new ATOM 0 HG22 ILE A 465 47.889 -14.733 -11.354 1.00 1.00 H new ATOM 0 HG23 ILE A 465 46.422 -15.725 -11.175 1.00 1.00 H new ATOM 0 HD11 ILE A 465 43.128 -15.087 -9.779 1.00 1.00 H new ATOM 0 HD12 ILE A 465 44.507 -15.844 -10.610 1.00 1.00 H new ATOM 0 HD13 ILE A 465 44.585 -15.533 -8.859 1.00 1.00 H new