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 58:sc= 1.26 USER MOD Single : A 463 CYS SG : rot 80:sc= 0.503 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.765 13.522 1.980 1.00 1.00 N ATOM 210 CA TRP A 443 28.953 12.848 0.689 1.00 1.00 C ATOM 211 C TRP A 443 30.423 12.749 0.259 1.00 1.00 C ATOM 212 O TRP A 443 30.832 11.727 -0.291 1.00 1.00 O ATOM 213 CB TRP A 443 28.159 13.554 -0.412 1.00 1.00 C ATOM 214 CG TRP A 443 28.572 14.986 -0.513 1.00 1.00 C ATOM 215 CD1 TRP A 443 27.944 16.023 0.087 1.00 1.00 C ATOM 216 CD2 TRP A 443 29.686 15.556 -1.261 1.00 1.00 C ATOM 217 NE1 TRP A 443 28.601 17.194 -0.249 1.00 1.00 N ATOM 218 CE2 TRP A 443 29.684 16.959 -1.072 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.690 14.999 -2.075 1.00 1.00 C ATOM 220 CZ2 TRP A 443 30.642 17.780 -1.668 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.657 15.824 -2.677 1.00 1.00 C ATOM 222 CH2 TRP A 443 31.633 17.210 -2.472 1.00 1.00 C ATOM 0 HA TRP A 443 28.584 11.832 0.832 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.323 13.053 -1.366 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.092 13.490 -0.198 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.074 15.949 0.723 1.00 1.00 H new ATOM 0 HE1 TRP A 443 28.319 18.120 0.073 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.718 13.932 -2.238 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 30.618 18.848 -1.509 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.422 15.387 -3.301 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.380 17.838 -2.935 1.00 1.00 H new ATOM 233 N VAL A 444 31.223 13.790 0.481 1.00 1.00 N ATOM 234 CA VAL A 444 32.627 13.728 0.065 1.00 1.00 C ATOM 235 C VAL A 444 33.368 12.634 0.836 1.00 1.00 C ATOM 236 O VAL A 444 34.208 11.928 0.278 1.00 1.00 O ATOM 237 CB VAL A 444 33.327 15.086 0.248 1.00 1.00 C ATOM 238 CG1 VAL A 444 33.367 15.474 1.722 1.00 1.00 C ATOM 239 CG2 VAL A 444 34.760 14.998 -0.271 1.00 1.00 C ATOM 0 H VAL A 444 30.939 14.660 0.931 1.00 1.00 H new ATOM 0 HA VAL A 444 32.649 13.482 -0.997 1.00 1.00 H new ATOM 0 HB VAL A 444 32.768 15.838 -0.309 1.00 1.00 H new ATOM 0 HG11 VAL A 444 33.866 16.437 1.831 1.00 1.00 H new ATOM 0 HG12 VAL A 444 32.350 15.546 2.107 1.00 1.00 H new ATOM 0 HG13 VAL A 444 33.914 14.716 2.283 1.00 1.00 H new ATOM 0 HG21 VAL A 444 35.254 15.961 -0.140 1.00 1.00 H new ATOM 0 HG22 VAL A 444 35.302 14.234 0.286 1.00 1.00 H new ATOM 0 HG23 VAL A 444 34.748 14.737 -1.329 1.00 1.00 H new ATOM 249 N LEU A 445 33.038 12.483 2.113 1.00 1.00 N ATOM 250 CA LEU A 445 33.664 11.462 2.945 1.00 1.00 C ATOM 251 C LEU A 445 33.335 10.074 2.406 1.00 1.00 C ATOM 252 O LEU A 445 34.173 9.167 2.399 1.00 1.00 O ATOM 253 CB LEU A 445 33.177 11.597 4.394 1.00 1.00 C ATOM 254 CG LEU A 445 33.818 10.524 5.281 1.00 1.00 C ATOM 255 CD1 LEU A 445 35.344 10.641 5.238 1.00 1.00 C ATOM 256 CD2 LEU A 445 33.337 10.703 6.722 1.00 1.00 C ATOM 0 H LEU A 445 32.342 13.053 2.594 1.00 1.00 H new ATOM 0 HA LEU A 445 34.745 11.599 2.922 1.00 1.00 H new ATOM 0 HB2 LEU A 445 33.425 12.587 4.776 1.00 1.00 H new ATOM 0 HB3 LEU A 445 32.092 11.504 4.429 1.00 1.00 H new ATOM 0 HG LEU A 445 33.527 9.540 4.912 1.00 1.00 H new ATOM 0 HD11 LEU A 445 35.786 9.873 5.873 1.00 1.00 H new ATOM 0 HD12 LEU A 445 35.690 10.508 4.213 1.00 1.00 H new ATOM 0 HD13 LEU A 445 35.644 11.625 5.598 1.00 1.00 H new ATOM 0 HD21 LEU A 445 33.792 9.941 7.355 1.00 1.00 H new ATOM 0 HD22 LEU A 445 33.624 11.691 7.081 1.00 1.00 H new ATOM 0 HD23 LEU A 445 32.252 10.605 6.758 1.00 1.00 H new ATOM 268 N ALA A 446 32.079 9.923 1.994 1.00 1.00 N ATOM 269 CA ALA A 446 31.579 8.657 1.482 1.00 1.00 C ATOM 270 C ALA A 446 32.281 8.240 0.197 1.00 1.00 C ATOM 271 O ALA A 446 32.520 7.058 -0.042 1.00 1.00 O ATOM 272 CB ALA A 446 30.072 8.764 1.224 1.00 1.00 C ATOM 0 H ALA A 446 31.386 10.671 2.007 1.00 1.00 H new ATOM 0 HA ALA A 446 31.783 7.896 2.236 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.700 7.814 0.840 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.560 9.005 2.155 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.883 9.550 0.492 1.00 1.00 H new ATOM 278 N LEU A 447 32.587 9.223 -0.637 1.00 1.00 N ATOM 279 CA LEU A 447 33.255 8.965 -1.902 1.00 1.00 C ATOM 280 C LEU A 447 34.667 8.437 -1.668 1.00 1.00 C ATOM 281 O LEU A 447 35.186 7.623 -2.430 1.00 1.00 O ATOM 282 CB LEU A 447 33.316 10.228 -2.751 1.00 1.00 C ATOM 283 CG LEU A 447 31.910 10.620 -3.195 1.00 1.00 C ATOM 284 CD1 LEU A 447 31.975 11.997 -3.847 1.00 1.00 C ATOM 285 CD2 LEU A 447 31.356 9.599 -4.205 1.00 1.00 C ATOM 0 H LEU A 447 32.383 10.206 -0.460 1.00 1.00 H new ATOM 0 HA LEU A 447 32.677 8.210 -2.435 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.767 11.040 -2.180 1.00 1.00 H new ATOM 0 HB3 LEU A 447 33.949 10.061 -3.622 1.00 1.00 H new ATOM 0 HG LEU A 447 31.249 10.639 -2.328 1.00 1.00 H new ATOM 0 HD11 LEU A 447 30.977 12.294 -4.171 1.00 1.00 H new ATOM 0 HD12 LEU A 447 32.354 12.723 -3.127 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.641 11.960 -4.709 1.00 1.00 H new ATOM 0 HD21 LEU A 447 30.352 9.896 -4.510 1.00 1.00 H new ATOM 0 HD22 LEU A 447 32.005 9.564 -5.080 1.00 1.00 H new ATOM 0 HD23 LEU A 447 31.318 8.613 -3.742 1.00 1.00 H new ATOM 297 N ILE A 448 35.314 8.961 -0.653 1.00 1.00 N ATOM 298 CA ILE A 448 36.696 8.546 -0.375 1.00 1.00 C ATOM 299 C ILE A 448 36.742 7.080 0.020 1.00 1.00 C ATOM 300 O ILE A 448 37.605 6.320 -0.419 1.00 1.00 O ATOM 301 CB ILE A 448 37.343 9.405 0.711 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.565 10.827 0.179 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.697 8.807 1.104 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.903 11.736 1.355 1.00 1.00 C ATOM 0 H ILE A 448 34.931 9.657 -0.014 1.00 1.00 H new ATOM 0 HA ILE A 448 37.267 8.688 -1.292 1.00 1.00 H new ATOM 0 HB ILE A 448 36.686 9.433 1.580 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.374 10.836 -0.552 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.671 11.184 -0.331 1.00 1.00 H new ATOM 0 HG21 ILE A 448 39.155 9.422 1.878 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.552 7.795 1.483 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.349 8.777 0.231 1.00 1.00 H new ATOM 0 HD11 ILE A 448 38.064 12.752 0.995 1.00 1.00 H new ATOM 0 HD12 ILE A 448 37.079 11.730 2.068 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.808 11.377 1.844 1.00 1.00 H new ATOM 316 N VAL A 449 35.795 6.707 0.857 1.00 1.00 N ATOM 317 CA VAL A 449 35.687 5.339 1.334 1.00 1.00 C ATOM 318 C VAL A 449 35.481 4.376 0.161 1.00 1.00 C ATOM 319 O VAL A 449 36.107 3.318 0.103 1.00 1.00 O ATOM 320 CB VAL A 449 34.518 5.205 2.322 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.316 3.734 2.657 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.819 5.973 3.615 1.00 1.00 C ATOM 0 H VAL A 449 35.082 7.337 1.225 1.00 1.00 H new ATOM 0 HA VAL A 449 36.616 5.084 1.844 1.00 1.00 H new ATOM 0 HB VAL A 449 33.619 5.618 1.864 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.488 3.631 3.358 1.00 1.00 H new ATOM 0 HG12 VAL A 449 34.091 3.181 1.745 1.00 1.00 H new ATOM 0 HG13 VAL A 449 35.225 3.335 3.108 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.981 5.868 4.304 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.721 5.570 4.076 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.970 7.028 3.385 1.00 1.00 H new ATOM 332 N ILE A 450 34.597 4.725 -0.774 1.00 1.00 N ATOM 333 CA ILE A 450 34.337 3.865 -1.928 1.00 1.00 C ATOM 334 C ILE A 450 35.594 3.704 -2.784 1.00 1.00 C ATOM 335 O ILE A 450 35.912 2.596 -3.216 1.00 1.00 O ATOM 336 CB ILE A 450 33.229 4.485 -2.791 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.891 4.467 -2.033 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.093 3.741 -4.122 1.00 1.00 C ATOM 339 CD1 ILE A 450 31.452 3.030 -1.694 1.00 1.00 C ATOM 0 H ILE A 450 34.054 5.588 -0.756 1.00 1.00 H new ATOM 0 HA ILE A 450 34.030 2.886 -1.560 1.00 1.00 H new ATOM 0 HB ILE A 450 33.501 5.519 -3.004 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.985 5.046 -1.114 1.00 1.00 H new ATOM 0 HG13 ILE A 450 31.123 4.950 -2.637 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.302 4.199 -4.716 1.00 1.00 H new ATOM 0 HG22 ILE A 450 34.035 3.797 -4.668 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.845 2.697 -3.931 1.00 1.00 H new ATOM 0 HD11 ILE A 450 30.503 3.056 -1.159 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.334 2.459 -2.615 1.00 1.00 H new ATOM 0 HD13 ILE A 450 32.208 2.557 -1.068 1.00 1.00 H new ATOM 351 N PHE A 451 36.309 4.806 -3.020 1.00 1.00 N ATOM 352 CA PHE A 451 37.517 4.699 -3.839 1.00 1.00 C ATOM 353 C PHE A 451 38.507 3.735 -3.193 1.00 1.00 C ATOM 354 O PHE A 451 39.064 2.860 -3.858 1.00 1.00 O ATOM 355 CB PHE A 451 38.199 6.064 -4.040 1.00 1.00 C ATOM 356 CG PHE A 451 37.442 6.889 -5.062 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.336 6.446 -6.386 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.826 8.085 -4.679 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.617 7.203 -7.322 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.102 8.834 -5.612 1.00 1.00 C ATOM 361 CZ PHE A 451 35.998 8.395 -6.932 1.00 1.00 C ATOM 0 H PHE A 451 36.088 5.740 -2.675 1.00 1.00 H new ATOM 0 HA PHE A 451 37.212 4.323 -4.816 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.242 6.599 -3.091 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.227 5.918 -4.371 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.808 5.522 -6.686 1.00 1.00 H new ATOM 0 HD2 PHE A 451 36.910 8.431 -3.659 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.541 6.865 -8.345 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.623 9.754 -5.310 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.440 8.975 -7.652 1.00 1.00 H new ATOM 371 N LEU A 452 38.701 3.884 -1.887 1.00 1.00 N ATOM 372 CA LEU A 452 39.603 3.018 -1.132 1.00 1.00 C ATOM 373 C LEU A 452 39.070 1.583 -1.108 1.00 1.00 C ATOM 374 O LEU A 452 39.837 0.626 -1.214 1.00 1.00 O ATOM 375 CB LEU A 452 39.754 3.544 0.300 1.00 1.00 C ATOM 376 CG LEU A 452 40.690 2.639 1.115 1.00 1.00 C ATOM 377 CD1 LEU A 452 42.062 2.548 0.436 1.00 1.00 C ATOM 378 CD2 LEU A 452 40.854 3.231 2.518 1.00 1.00 C ATOM 0 H LEU A 452 38.243 4.601 -1.325 1.00 1.00 H new ATOM 0 HA LEU A 452 40.578 3.019 -1.619 1.00 1.00 H new ATOM 0 HB2 LEU A 452 40.149 4.560 0.280 1.00 1.00 H new ATOM 0 HB3 LEU A 452 38.777 3.591 0.780 1.00 1.00 H new ATOM 0 HG LEU A 452 40.262 1.639 1.178 1.00 1.00 H new ATOM 0 HD11 LEU A 452 42.717 1.904 1.023 1.00 1.00 H new ATOM 0 HD12 LEU A 452 41.946 2.132 -0.565 1.00 1.00 H new ATOM 0 HD13 LEU A 452 42.500 3.544 0.366 1.00 1.00 H new ATOM 0 HD21 LEU A 452 41.517 2.596 3.106 1.00 1.00 H new ATOM 0 HD22 LEU A 452 41.281 4.231 2.443 1.00 1.00 H new ATOM 0 HD23 LEU A 452 39.880 3.288 3.005 1.00 1.00 H new ATOM 390 N THR A 453 37.756 1.449 -0.963 1.00 1.00 N ATOM 391 CA THR A 453 37.143 0.128 -0.915 1.00 1.00 C ATOM 392 C THR A 453 37.379 -0.633 -2.215 1.00 1.00 C ATOM 393 O THR A 453 37.748 -1.808 -2.198 1.00 1.00 O ATOM 394 CB THR A 453 35.636 0.259 -0.670 1.00 1.00 C ATOM 395 OG1 THR A 453 35.415 0.877 0.589 1.00 1.00 O ATOM 396 CG2 THR A 453 34.999 -1.127 -0.670 1.00 1.00 C ATOM 0 H THR A 453 37.103 2.228 -0.878 1.00 1.00 H new ATOM 0 HA THR A 453 37.603 -0.427 -0.097 1.00 1.00 H new ATOM 0 HB THR A 453 35.191 0.865 -1.459 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.850 1.755 0.603 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.927 -1.035 -0.496 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.170 -1.606 -1.634 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.444 -1.732 0.120 1.00 1.00 H new ATOM 404 N ILE A 454 37.169 0.043 -3.339 1.00 1.00 N ATOM 405 CA ILE A 454 37.360 -0.571 -4.651 1.00 1.00 C ATOM 406 C ILE A 454 38.825 -0.941 -4.872 1.00 1.00 C ATOM 407 O ILE A 454 39.142 -2.014 -5.388 1.00 1.00 O ATOM 408 CB ILE A 454 36.899 0.395 -5.752 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.369 0.586 -5.691 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.317 -0.138 -7.127 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.620 -0.741 -5.900 1.00 1.00 C ATOM 0 H ILE A 454 36.866 1.017 -3.370 1.00 1.00 H new ATOM 0 HA ILE A 454 36.763 -1.482 -4.692 1.00 1.00 H new ATOM 0 HB ILE A 454 37.374 1.363 -5.593 1.00 1.00 H new ATOM 0 HG12 ILE A 454 35.094 1.011 -4.726 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.061 1.301 -6.454 1.00 1.00 H new ATOM 0 HG21 ILE A 454 36.986 0.554 -7.901 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.402 -0.233 -7.166 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.861 -1.114 -7.293 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.546 -0.564 -5.850 1.00 1.00 H new ATOM 0 HD12 ILE A 454 34.875 -1.153 -6.877 1.00 1.00 H new ATOM 0 HD13 ILE A 454 34.908 -1.448 -5.122 1.00 1.00 H new ATOM 423 N ALA A 455 39.705 -0.019 -4.495 1.00 1.00 N ATOM 424 CA ALA A 455 41.138 -0.233 -4.678 1.00 1.00 C ATOM 425 C ALA A 455 41.630 -1.443 -3.893 1.00 1.00 C ATOM 426 O ALA A 455 42.432 -2.229 -4.397 1.00 1.00 O ATOM 427 CB ALA A 455 41.911 1.008 -4.229 1.00 1.00 C ATOM 0 H ALA A 455 39.457 0.873 -4.066 1.00 1.00 H new ATOM 0 HA ALA A 455 41.312 -0.419 -5.738 1.00 1.00 H new ATOM 0 HB1 ALA A 455 42.979 0.841 -4.368 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.597 1.867 -4.823 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.708 1.202 -3.176 1.00 1.00 H new ATOM 433 N VAL A 456 41.153 -1.591 -2.662 1.00 1.00 N ATOM 434 CA VAL A 456 41.564 -2.713 -1.826 1.00 1.00 C ATOM 435 C VAL A 456 41.090 -4.041 -2.409 1.00 1.00 C ATOM 436 O VAL A 456 41.859 -5.003 -2.466 1.00 1.00 O ATOM 437 CB VAL A 456 40.995 -2.545 -0.417 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.255 -3.814 0.395 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.675 -1.359 0.269 1.00 1.00 C ATOM 0 H VAL A 456 40.487 -0.954 -2.224 1.00 1.00 H new ATOM 0 HA VAL A 456 42.653 -2.723 -1.788 1.00 1.00 H new ATOM 0 HB VAL A 456 39.922 -2.366 -0.480 1.00 1.00 H new ATOM 0 HG11 VAL A 456 40.849 -3.693 1.399 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.773 -4.662 -0.091 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.328 -3.993 0.457 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.270 -1.239 1.274 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.748 -1.540 0.330 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.492 -0.452 -0.307 1.00 1.00 H new ATOM 449 N LEU A 457 39.835 -4.104 -2.842 1.00 1.00 N ATOM 450 CA LEU A 457 39.312 -5.344 -3.407 1.00 1.00 C ATOM 451 C LEU A 457 40.065 -5.720 -4.682 1.00 1.00 C ATOM 452 O LEU A 457 40.414 -6.883 -4.896 1.00 1.00 O ATOM 453 CB LEU A 457 37.823 -5.186 -3.724 1.00 1.00 C ATOM 454 CG LEU A 457 37.025 -5.081 -2.419 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.578 -4.704 -2.739 1.00 1.00 C ATOM 456 CD2 LEU A 457 37.046 -6.420 -1.667 1.00 1.00 C ATOM 0 H LEU A 457 39.173 -3.329 -2.814 1.00 1.00 H new ATOM 0 HA LEU A 457 39.449 -6.137 -2.672 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.663 -4.295 -4.332 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.473 -6.037 -4.308 1.00 1.00 H new ATOM 0 HG LEU A 457 37.479 -4.316 -1.790 1.00 1.00 H new ATOM 0 HD11 LEU A 457 35.008 -4.629 -1.813 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.558 -3.745 -3.256 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.135 -5.469 -3.376 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.475 -6.327 -0.743 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.602 -7.195 -2.292 1.00 1.00 H new ATOM 0 HD23 LEU A 457 38.076 -6.689 -1.432 1.00 1.00 H new ATOM 468 N LEU A 458 40.312 -4.719 -5.521 1.00 1.00 N ATOM 469 CA LEU A 458 41.025 -4.932 -6.773 1.00 1.00 C ATOM 470 C LEU A 458 42.458 -5.391 -6.526 1.00 1.00 C ATOM 471 O LEU A 458 42.968 -6.263 -7.231 1.00 1.00 O ATOM 472 CB LEU A 458 41.042 -3.643 -7.600 1.00 1.00 C ATOM 473 CG LEU A 458 39.628 -3.340 -8.115 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.604 -1.943 -8.739 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.210 -4.376 -9.167 1.00 1.00 C ATOM 0 H LEU A 458 40.029 -3.753 -5.356 1.00 1.00 H new ATOM 0 HA LEU A 458 40.500 -5.714 -7.321 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.403 -2.814 -6.992 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.730 -3.747 -8.439 1.00 1.00 H new ATOM 0 HG LEU A 458 38.930 -3.385 -7.279 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.601 -1.725 -9.106 1.00 1.00 H new ATOM 0 HD12 LEU A 458 39.884 -1.204 -7.988 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.310 -1.903 -9.568 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.205 -4.148 -9.523 1.00 1.00 H new ATOM 0 HD22 LEU A 458 39.907 -4.346 -10.004 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.220 -5.371 -8.722 1.00 1.00 H new ATOM 487 N ALA A 459 43.116 -4.785 -5.542 1.00 1.00 N ATOM 488 CA ALA A 459 44.501 -5.123 -5.241 1.00 1.00 C ATOM 489 C ALA A 459 44.646 -6.581 -4.822 1.00 1.00 C ATOM 490 O ALA A 459 45.593 -7.264 -5.207 1.00 1.00 O ATOM 491 CB ALA A 459 45.022 -4.221 -4.122 1.00 1.00 C ATOM 0 H ALA A 459 42.715 -4.063 -4.944 1.00 1.00 H new ATOM 0 HA ALA A 459 45.085 -4.970 -6.149 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.058 -4.478 -3.900 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.966 -3.179 -4.438 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.414 -4.362 -3.228 1.00 1.00 H new ATOM 497 N LEU A 460 43.706 -7.034 -4.000 1.00 1.00 N ATOM 498 CA LEU A 460 43.747 -8.401 -3.495 1.00 1.00 C ATOM 499 C LEU A 460 43.647 -9.411 -4.634 1.00 1.00 C ATOM 500 O LEU A 460 44.384 -10.394 -4.659 1.00 1.00 O ATOM 501 CB LEU A 460 42.592 -8.625 -2.516 1.00 1.00 C ATOM 502 CG LEU A 460 42.829 -7.816 -1.234 1.00 1.00 C ATOM 503 CD1 LEU A 460 41.569 -7.862 -0.369 1.00 1.00 C ATOM 504 CD2 LEU A 460 44.009 -8.396 -0.442 1.00 1.00 C ATOM 0 H LEU A 460 42.914 -6.481 -3.672 1.00 1.00 H new ATOM 0 HA LEU A 460 44.700 -8.546 -2.986 1.00 1.00 H new ATOM 0 HB2 LEU A 460 41.650 -8.326 -2.976 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.507 -9.685 -2.277 1.00 1.00 H new ATOM 0 HG LEU A 460 43.060 -6.786 -1.505 1.00 1.00 H new ATOM 0 HD11 LEU A 460 41.733 -7.288 0.543 1.00 1.00 H new ATOM 0 HD12 LEU A 460 40.733 -7.434 -0.922 1.00 1.00 H new ATOM 0 HD13 LEU A 460 41.342 -8.897 -0.111 1.00 1.00 H new ATOM 0 HD21 LEU A 460 44.162 -7.810 0.464 1.00 1.00 H new ATOM 0 HD22 LEU A 460 43.793 -9.430 -0.173 1.00 1.00 H new ATOM 0 HD23 LEU A 460 44.910 -8.361 -1.054 1.00 1.00 H new ATOM 516 N ARG A 461 42.752 -9.169 -5.585 1.00 1.00 N ATOM 517 CA ARG A 461 42.608 -10.081 -6.716 1.00 1.00 C ATOM 518 C ARG A 461 43.882 -10.069 -7.553 1.00 1.00 C ATOM 519 O ARG A 461 44.378 -11.118 -7.972 1.00 1.00 O ATOM 520 CB ARG A 461 41.394 -9.664 -7.563 1.00 1.00 C ATOM 521 CG ARG A 461 41.154 -10.657 -8.714 1.00 1.00 C ATOM 522 CD ARG A 461 41.819 -10.163 -10.007 1.00 1.00 C ATOM 523 NE ARG A 461 41.252 -8.880 -10.403 1.00 1.00 N ATOM 524 CZ ARG A 461 40.110 -8.812 -11.078 1.00 1.00 C ATOM 525 NH1 ARG A 461 39.474 -9.906 -11.396 1.00 1.00 N ATOM 526 NH2 ARG A 461 39.624 -7.651 -11.422 1.00 1.00 N ATOM 0 H ARG A 461 42.125 -8.365 -5.598 1.00 1.00 H new ATOM 0 HA ARG A 461 42.445 -11.095 -6.351 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.507 -9.613 -6.932 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.555 -8.665 -7.968 1.00 1.00 H new ATOM 0 HG2 ARG A 461 41.553 -11.635 -8.445 1.00 1.00 H new ATOM 0 HG3 ARG A 461 40.083 -10.782 -8.875 1.00 1.00 H new ATOM 0 HD2 ARG A 461 42.894 -10.064 -9.857 1.00 1.00 H new ATOM 0 HD3 ARG A 461 41.674 -10.894 -10.802 1.00 1.00 H new ATOM 0 HE ARG A 461 41.741 -8.019 -10.157 1.00 1.00 H new ATOM 0 HH11 ARG A 461 39.854 -10.813 -11.126 1.00 1.00 H new ATOM 0 HH12 ARG A 461 38.597 -9.854 -11.914 1.00 1.00 H new ATOM 0 HH21 ARG A 461 40.121 -6.796 -11.173 1.00 1.00 H new ATOM 0 HH22 ARG A 461 38.747 -7.599 -11.940 1.00 1.00 H new ATOM 540 N PHE A 462 44.402 -8.870 -7.785 1.00 1.00 N ATOM 541 CA PHE A 462 45.624 -8.684 -8.562 1.00 1.00 C ATOM 542 C PHE A 462 46.803 -9.368 -7.886 1.00 1.00 C ATOM 543 O PHE A 462 47.582 -10.066 -8.534 1.00 1.00 O ATOM 544 CB PHE A 462 45.922 -7.191 -8.719 1.00 1.00 C ATOM 545 CG PHE A 462 47.179 -7.011 -9.535 1.00 1.00 C ATOM 546 CD1 PHE A 462 47.153 -7.231 -10.918 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.371 -6.625 -8.910 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.319 -7.065 -11.675 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.537 -6.459 -9.667 1.00 1.00 C ATOM 550 CZ PHE A 462 49.511 -6.679 -11.050 1.00 1.00 C ATOM 0 H PHE A 462 43.991 -8.002 -7.442 1.00 1.00 H new ATOM 0 HA PHE A 462 45.475 -9.132 -9.544 1.00 1.00 H new ATOM 0 HB2 PHE A 462 45.085 -6.692 -9.207 1.00 1.00 H new ATOM 0 HB3 PHE A 462 46.042 -6.728 -7.739 1.00 1.00 H new ATOM 0 HD1 PHE A 462 46.234 -7.529 -11.400 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.391 -6.455 -7.844 1.00 1.00 H new ATOM 0 HE1 PHE A 462 48.299 -7.235 -12.741 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.456 -6.161 -9.185 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.410 -6.551 -11.634 1.00 1.00 H new ATOM 560 N CYS A 463 46.922 -9.185 -6.579 1.00 1.00 N ATOM 561 CA CYS A 463 47.996 -9.795 -5.815 1.00 1.00 C ATOM 562 C CYS A 463 47.690 -11.263 -5.571 1.00 1.00 C ATOM 563 O CYS A 463 48.591 -12.059 -5.305 1.00 1.00 O ATOM 564 CB CYS A 463 48.166 -9.073 -4.480 1.00 1.00 C ATOM 565 SG CYS A 463 48.531 -7.326 -4.782 1.00 1.00 S ATOM 0 H CYS A 463 46.283 -8.615 -6.024 1.00 1.00 H new ATOM 0 HA CYS A 463 48.923 -9.713 -6.383 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.258 -9.168 -3.884 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.973 -9.530 -3.907 1.00 1.00 H new ATOM 0 HG CYS A 463 47.427 -6.691 -5.046 1.00 1.00 H new ATOM 571 N GLY A 464 46.412 -11.614 -5.659 1.00 1.00 N ATOM 572 CA GLY A 464 46.014 -12.996 -5.439 1.00 1.00 C ATOM 573 C GLY A 464 46.632 -13.909 -6.491 1.00 1.00 C ATOM 574 O GLY A 464 47.258 -14.914 -6.163 1.00 1.00 O ATOM 0 H GLY A 464 45.648 -10.974 -5.877 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.326 -13.315 -4.445 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.928 -13.077 -5.473 1.00 1.00 H new ATOM 578 N ILE A 465 46.469 -13.542 -7.759 1.00 1.00 N ATOM 579 CA ILE A 465 47.028 -14.331 -8.853 1.00 1.00 C ATOM 580 C ILE A 465 48.551 -14.350 -8.767 1.00 1.00 C ATOM 581 O ILE A 465 49.178 -15.393 -8.946 1.00 1.00 O ATOM 582 CB ILE A 465 46.598 -13.739 -10.195 1.00 1.00 C ATOM 583 CG1 ILE A 465 45.090 -13.932 -10.377 1.00 1.00 C ATOM 584 CG2 ILE A 465 47.344 -14.448 -11.328 1.00 1.00 C ATOM 585 CD1 ILE A 465 44.610 -13.107 -11.573 1.00 1.00 C ATOM 0 H ILE A 465 45.958 -12.710 -8.053 1.00 1.00 H new ATOM 0 HA ILE A 465 46.655 -15.352 -8.772 1.00 1.00 H new ATOM 0 HB ILE A 465 46.834 -12.675 -10.216 1.00 1.00 H new ATOM 0 HG12 ILE A 465 44.864 -14.987 -10.535 1.00 1.00 H new ATOM 0 HG13 ILE A 465 44.562 -13.625 -9.474 1.00 1.00 H new ATOM 0 HG21 ILE A 465 47.038 -14.026 -12.285 1.00 1.00 H new ATOM 0 HG22 ILE A 465 48.418 -14.311 -11.198 1.00 1.00 H new ATOM 0 HG23 ILE A 465 47.109 -15.512 -11.309 1.00 1.00 H new ATOM 0 HD11 ILE A 465 43.536 -13.244 -11.702 1.00 1.00 H new ATOM 0 HD12 ILE A 465 44.822 -12.053 -11.396 1.00 1.00 H new ATOM 0 HD13 ILE A 465 45.129 -13.436 -12.473 1.00 1.00 H new