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 96:sc= 1.09 USER MOD Single : A 463 CYS SG : rot 80:sc= 0.395 USER MOD ----------------------------------------------------------------- ATOM 209 N TRP A 443 28.879 13.599 1.887 1.00 1.00 N ATOM 210 CA TRP A 443 29.086 13.025 0.562 1.00 1.00 C ATOM 211 C TRP A 443 30.574 12.941 0.220 1.00 1.00 C ATOM 212 O TRP A 443 31.011 11.981 -0.408 1.00 1.00 O ATOM 213 CB TRP A 443 28.326 13.825 -0.502 1.00 1.00 C ATOM 214 CG TRP A 443 28.703 15.269 -0.448 1.00 1.00 C ATOM 215 CD1 TRP A 443 28.091 16.203 0.317 1.00 1.00 C ATOM 216 CD2 TRP A 443 29.736 15.967 -1.199 1.00 1.00 C ATOM 217 NE1 TRP A 443 28.694 17.427 0.094 1.00 1.00 N ATOM 218 CE2 TRP A 443 29.714 17.334 -0.833 1.00 1.00 C ATOM 219 CE3 TRP A 443 30.686 15.550 -2.149 1.00 1.00 C ATOM 220 CZ2 TRP A 443 30.602 18.254 -1.390 1.00 1.00 C ATOM 221 CZ3 TRP A 443 31.580 16.473 -2.713 1.00 1.00 C ATOM 222 CH2 TRP A 443 31.538 17.823 -2.334 1.00 1.00 C ATOM 0 HA TRP A 443 28.690 12.009 0.573 1.00 1.00 H new ATOM 0 HB2 TRP A 443 28.546 13.424 -1.491 1.00 1.00 H new ATOM 0 HB3 TRP A 443 27.252 13.718 -0.346 1.00 1.00 H new ATOM 0 HD1 TRP A 443 27.267 16.022 0.991 1.00 1.00 H new ATOM 0 HE1 TRP A 443 28.419 18.293 0.557 1.00 1.00 H new ATOM 0 HE3 TRP A 443 30.728 14.513 -2.446 1.00 1.00 H new ATOM 0 HZ2 TRP A 443 30.567 19.292 -1.094 1.00 1.00 H new ATOM 0 HZ3 TRP A 443 32.304 16.142 -3.443 1.00 1.00 H new ATOM 0 HH2 TRP A 443 32.229 18.529 -2.771 1.00 1.00 H new ATOM 233 N VAL A 444 31.358 13.925 0.648 1.00 1.00 N ATOM 234 CA VAL A 444 32.795 13.899 0.377 1.00 1.00 C ATOM 235 C VAL A 444 33.435 12.685 1.044 1.00 1.00 C ATOM 236 O VAL A 444 34.252 11.985 0.441 1.00 1.00 O ATOM 237 CB VAL A 444 33.467 15.170 0.902 1.00 1.00 C ATOM 238 CG1 VAL A 444 34.985 14.989 0.875 1.00 1.00 C ATOM 239 CG2 VAL A 444 33.096 16.356 0.012 1.00 1.00 C ATOM 0 H VAL A 444 31.033 14.736 1.174 1.00 1.00 H new ATOM 0 HA VAL A 444 32.934 13.840 -0.703 1.00 1.00 H new ATOM 0 HB VAL A 444 33.131 15.357 1.922 1.00 1.00 H new ATOM 0 HG11 VAL A 444 35.466 15.893 1.248 1.00 1.00 H new ATOM 0 HG12 VAL A 444 35.262 14.144 1.505 1.00 1.00 H new ATOM 0 HG13 VAL A 444 35.311 14.801 -0.148 1.00 1.00 H new ATOM 0 HG21 VAL A 444 33.577 17.259 0.390 1.00 1.00 H new ATOM 0 HG22 VAL A 444 33.432 16.165 -1.007 1.00 1.00 H new ATOM 0 HG23 VAL A 444 32.014 16.491 0.018 1.00 1.00 H new ATOM 249 N LEU A 445 33.058 12.449 2.295 1.00 1.00 N ATOM 250 CA LEU A 445 33.594 11.326 3.057 1.00 1.00 C ATOM 251 C LEU A 445 33.221 9.990 2.414 1.00 1.00 C ATOM 252 O LEU A 445 34.025 9.057 2.366 1.00 1.00 O ATOM 253 CB LEU A 445 33.058 11.368 4.492 1.00 1.00 C ATOM 254 CG LEU A 445 33.665 12.563 5.237 1.00 1.00 C ATOM 255 CD1 LEU A 445 32.961 12.734 6.584 1.00 1.00 C ATOM 256 CD2 LEU A 445 35.166 12.341 5.472 1.00 1.00 C ATOM 0 H LEU A 445 32.383 13.020 2.804 1.00 1.00 H new ATOM 0 HA LEU A 445 34.681 11.413 3.064 1.00 1.00 H new ATOM 0 HB2 LEU A 445 31.971 11.448 4.482 1.00 1.00 H new ATOM 0 HB3 LEU A 445 33.305 10.441 5.010 1.00 1.00 H new ATOM 0 HG LEU A 445 33.531 13.460 4.632 1.00 1.00 H new ATOM 0 HD11 LEU A 445 33.392 13.583 7.114 1.00 1.00 H new ATOM 0 HD12 LEU A 445 31.898 12.910 6.419 1.00 1.00 H new ATOM 0 HD13 LEU A 445 33.091 11.830 7.180 1.00 1.00 H new ATOM 0 HD21 LEU A 445 35.582 13.198 6.002 1.00 1.00 H new ATOM 0 HD22 LEU A 445 35.312 11.440 6.068 1.00 1.00 H new ATOM 0 HD23 LEU A 445 35.671 12.227 4.513 1.00 1.00 H new ATOM 268 N ALA A 446 31.973 9.903 1.958 1.00 1.00 N ATOM 269 CA ALA A 446 31.465 8.674 1.358 1.00 1.00 C ATOM 270 C ALA A 446 32.217 8.288 0.084 1.00 1.00 C ATOM 271 O ALA A 446 32.513 7.115 -0.147 1.00 1.00 O ATOM 272 CB ALA A 446 29.980 8.835 1.034 1.00 1.00 C ATOM 0 H ALA A 446 31.298 10.667 1.993 1.00 1.00 H new ATOM 0 HA ALA A 446 31.616 7.876 2.085 1.00 1.00 H new ATOM 0 HB1 ALA A 446 29.604 7.915 0.586 1.00 1.00 H new ATOM 0 HB2 ALA A 446 29.428 9.044 1.950 1.00 1.00 H new ATOM 0 HB3 ALA A 446 29.848 9.660 0.334 1.00 1.00 H new ATOM 278 N LEU A 447 32.522 9.290 -0.739 1.00 1.00 N ATOM 279 CA LEU A 447 33.238 9.059 -1.992 1.00 1.00 C ATOM 280 C LEU A 447 34.638 8.498 -1.738 1.00 1.00 C ATOM 281 O LEU A 447 35.099 7.611 -2.455 1.00 1.00 O ATOM 282 CB LEU A 447 33.334 10.353 -2.814 1.00 1.00 C ATOM 283 CG LEU A 447 32.105 10.548 -3.732 1.00 1.00 C ATOM 284 CD1 LEU A 447 32.297 9.725 -5.008 1.00 1.00 C ATOM 285 CD2 LEU A 447 30.795 10.119 -3.048 1.00 1.00 C ATOM 0 H LEU A 447 32.285 10.266 -0.561 1.00 1.00 H new ATOM 0 HA LEU A 447 32.670 8.322 -2.560 1.00 1.00 H new ATOM 0 HB2 LEU A 447 33.422 11.205 -2.140 1.00 1.00 H new ATOM 0 HB3 LEU A 447 34.240 10.331 -3.420 1.00 1.00 H new ATOM 0 HG LEU A 447 32.027 11.611 -3.962 1.00 1.00 H new ATOM 0 HD11 LEU A 447 31.434 9.858 -5.660 1.00 1.00 H new ATOM 0 HD12 LEU A 447 33.197 10.059 -5.525 1.00 1.00 H new ATOM 0 HD13 LEU A 447 32.397 8.671 -4.749 1.00 1.00 H new ATOM 0 HD21 LEU A 447 29.960 10.274 -3.731 1.00 1.00 H new ATOM 0 HD22 LEU A 447 30.853 9.064 -2.780 1.00 1.00 H new ATOM 0 HD23 LEU A 447 30.643 10.714 -2.148 1.00 1.00 H new ATOM 297 N ILE A 448 35.315 9.035 -0.727 1.00 1.00 N ATOM 298 CA ILE A 448 36.671 8.607 -0.393 1.00 1.00 C ATOM 299 C ILE A 448 36.692 7.139 0.010 1.00 1.00 C ATOM 300 O ILE A 448 37.585 6.382 -0.382 1.00 1.00 O ATOM 301 CB ILE A 448 37.213 9.461 0.760 1.00 1.00 C ATOM 302 CG1 ILE A 448 37.408 10.905 0.278 1.00 1.00 C ATOM 303 CG2 ILE A 448 38.554 8.894 1.241 1.00 1.00 C ATOM 304 CD1 ILE A 448 37.674 11.813 1.479 1.00 1.00 C ATOM 0 H ILE A 448 34.946 9.769 -0.123 1.00 1.00 H new ATOM 0 HA ILE A 448 37.299 8.735 -1.275 1.00 1.00 H new ATOM 0 HB ILE A 448 36.501 9.445 1.586 1.00 1.00 H new ATOM 0 HG12 ILE A 448 38.242 10.956 -0.422 1.00 1.00 H new ATOM 0 HG13 ILE A 448 36.521 11.244 -0.258 1.00 1.00 H new ATOM 0 HG21 ILE A 448 38.934 9.504 2.060 1.00 1.00 H new ATOM 0 HG22 ILE A 448 38.413 7.870 1.587 1.00 1.00 H new ATOM 0 HG23 ILE A 448 39.269 8.904 0.419 1.00 1.00 H new ATOM 0 HD11 ILE A 448 37.812 12.838 1.136 1.00 1.00 H new ATOM 0 HD12 ILE A 448 36.826 11.770 2.162 1.00 1.00 H new ATOM 0 HD13 ILE A 448 38.574 11.479 1.996 1.00 1.00 H new ATOM 316 N VAL A 449 35.713 6.754 0.816 1.00 1.00 N ATOM 317 CA VAL A 449 35.621 5.368 1.290 1.00 1.00 C ATOM 318 C VAL A 449 35.389 4.404 0.101 1.00 1.00 C ATOM 319 O VAL A 449 35.850 3.249 0.080 1.00 1.00 O ATOM 320 CB VAL A 449 34.478 5.211 2.279 1.00 1.00 C ATOM 321 CG1 VAL A 449 34.296 3.720 2.574 1.00 1.00 C ATOM 322 CG2 VAL A 449 34.811 5.951 3.571 1.00 1.00 C ATOM 0 H VAL A 449 34.975 7.370 1.156 1.00 1.00 H new ATOM 0 HA VAL A 449 36.562 5.123 1.783 1.00 1.00 H new ATOM 0 HB VAL A 449 33.561 5.626 1.860 1.00 1.00 H new ATOM 0 HG11 VAL A 449 33.479 3.586 3.283 1.00 1.00 H new ATOM 0 HG12 VAL A 449 34.064 3.192 1.649 1.00 1.00 H new ATOM 0 HG13 VAL A 449 35.215 3.319 3.000 1.00 1.00 H new ATOM 0 HG21 VAL A 449 33.989 5.836 4.278 1.00 1.00 H new ATOM 0 HG22 VAL A 449 35.722 5.537 4.003 1.00 1.00 H new ATOM 0 HG23 VAL A 449 34.960 7.009 3.356 1.00 1.00 H new ATOM 332 N ILE A 450 34.613 4.846 -0.868 1.00 1.00 N ATOM 333 CA ILE A 450 34.325 3.986 -2.025 1.00 1.00 C ATOM 334 C ILE A 450 35.594 3.768 -2.846 1.00 1.00 C ATOM 335 O ILE A 450 35.872 2.659 -3.308 1.00 1.00 O ATOM 336 CB ILE A 450 33.223 4.567 -2.894 1.00 1.00 C ATOM 337 CG1 ILE A 450 31.919 4.579 -2.098 1.00 1.00 C ATOM 338 CG2 ILE A 450 33.035 3.680 -4.126 1.00 1.00 C ATOM 339 CD1 ILE A 450 30.859 5.409 -2.824 1.00 1.00 C ATOM 0 H ILE A 450 34.176 5.767 -0.891 1.00 1.00 H new ATOM 0 HA ILE A 450 33.974 3.025 -1.649 1.00 1.00 H new ATOM 0 HB ILE A 450 33.489 5.579 -3.199 1.00 1.00 H new ATOM 0 HG12 ILE A 450 31.560 3.559 -1.960 1.00 1.00 H new ATOM 0 HG13 ILE A 450 32.096 4.991 -1.105 1.00 1.00 H new ATOM 0 HG21 ILE A 450 32.245 4.092 -4.754 1.00 1.00 H new ATOM 0 HG22 ILE A 450 33.966 3.642 -4.692 1.00 1.00 H new ATOM 0 HG23 ILE A 450 32.760 2.673 -3.811 1.00 1.00 H new ATOM 0 HD11 ILE A 450 29.936 5.408 -2.244 1.00 1.00 H new ATOM 0 HD12 ILE A 450 31.214 6.433 -2.938 1.00 1.00 H new ATOM 0 HD13 ILE A 450 30.670 4.978 -3.807 1.00 1.00 H new ATOM 351 N PHE A 451 36.353 4.844 -3.041 1.00 1.00 N ATOM 352 CA PHE A 451 37.577 4.712 -3.834 1.00 1.00 C ATOM 353 C PHE A 451 38.526 3.717 -3.167 1.00 1.00 C ATOM 354 O PHE A 451 39.076 2.826 -3.821 1.00 1.00 O ATOM 355 CB PHE A 451 38.273 6.070 -3.992 1.00 1.00 C ATOM 356 CG PHE A 451 37.506 6.935 -4.976 1.00 1.00 C ATOM 357 CD1 PHE A 451 37.409 6.545 -6.321 1.00 1.00 C ATOM 358 CD2 PHE A 451 36.895 8.124 -4.553 1.00 1.00 C ATOM 359 CE1 PHE A 451 36.706 7.338 -7.239 1.00 1.00 C ATOM 360 CE2 PHE A 451 36.193 8.914 -5.472 1.00 1.00 C ATOM 361 CZ PHE A 451 36.099 8.522 -6.812 1.00 1.00 C ATOM 0 H PHE A 451 36.157 5.778 -2.680 1.00 1.00 H new ATOM 0 HA PHE A 451 37.307 4.345 -4.824 1.00 1.00 H new ATOM 0 HB2 PHE A 451 38.335 6.571 -3.026 1.00 1.00 H new ATOM 0 HB3 PHE A 451 39.295 5.926 -4.342 1.00 1.00 H new ATOM 0 HD1 PHE A 451 37.878 5.630 -6.650 1.00 1.00 H new ATOM 0 HD2 PHE A 451 36.966 8.430 -3.520 1.00 1.00 H new ATOM 0 HE1 PHE A 451 36.634 7.035 -8.273 1.00 1.00 H new ATOM 0 HE2 PHE A 451 35.722 9.829 -5.145 1.00 1.00 H new ATOM 0 HZ PHE A 451 35.557 9.135 -7.517 1.00 1.00 H new ATOM 371 N LEU A 452 38.693 3.859 -1.860 1.00 1.00 N ATOM 372 CA LEU A 452 39.554 2.964 -1.090 1.00 1.00 C ATOM 373 C LEU A 452 39.003 1.545 -1.098 1.00 1.00 C ATOM 374 O LEU A 452 39.753 0.580 -1.203 1.00 1.00 O ATOM 375 CB LEU A 452 39.674 3.473 0.352 1.00 1.00 C ATOM 376 CG LEU A 452 40.587 2.551 1.180 1.00 1.00 C ATOM 377 CD1 LEU A 452 41.973 2.466 0.532 1.00 1.00 C ATOM 378 CD2 LEU A 452 40.725 3.120 2.595 1.00 1.00 C ATOM 0 H LEU A 452 38.243 4.588 -1.306 1.00 1.00 H new ATOM 0 HA LEU A 452 40.541 2.950 -1.551 1.00 1.00 H new ATOM 0 HB2 LEU A 452 40.075 4.487 0.353 1.00 1.00 H new ATOM 0 HB3 LEU A 452 38.686 3.521 0.810 1.00 1.00 H new ATOM 0 HG LEU A 452 40.149 1.554 1.220 1.00 1.00 H new ATOM 0 HD11 LEU A 452 42.612 1.812 1.125 1.00 1.00 H new ATOM 0 HD12 LEU A 452 41.879 2.065 -0.477 1.00 1.00 H new ATOM 0 HD13 LEU A 452 42.415 3.461 0.487 1.00 1.00 H new ATOM 0 HD21 LEU A 452 41.371 2.471 3.187 1.00 1.00 H new ATOM 0 HD22 LEU A 452 41.161 4.118 2.545 1.00 1.00 H new ATOM 0 HD23 LEU A 452 39.742 3.177 3.062 1.00 1.00 H new ATOM 390 N THR A 453 37.690 1.429 -0.991 1.00 1.00 N ATOM 391 CA THR A 453 37.064 0.111 -0.976 1.00 1.00 C ATOM 392 C THR A 453 37.334 -0.643 -2.273 1.00 1.00 C ATOM 393 O THR A 453 37.692 -1.815 -2.241 1.00 1.00 O ATOM 394 CB THR A 453 35.550 0.250 -0.788 1.00 1.00 C ATOM 395 OG1 THR A 453 35.270 0.870 0.463 1.00 1.00 O ATOM 396 CG2 THR A 453 34.909 -1.136 -0.830 1.00 1.00 C ATOM 0 H THR A 453 37.044 2.214 -0.914 1.00 1.00 H new ATOM 0 HA THR A 453 37.493 -0.450 -0.146 1.00 1.00 H new ATOM 0 HB THR A 453 35.141 0.868 -1.588 1.00 1.00 H new ATOM 0 HG1 THR A 453 35.146 1.833 0.330 1.00 1.00 H new ATOM 0 HG21 THR A 453 33.831 -1.043 -0.697 1.00 1.00 H new ATOM 0 HG22 THR A 453 35.116 -1.604 -1.792 1.00 1.00 H new ATOM 0 HG23 THR A 453 35.321 -1.752 -0.031 1.00 1.00 H new ATOM 404 N ILE A 454 37.161 0.019 -3.407 1.00 1.00 N ATOM 405 CA ILE A 454 37.386 -0.616 -4.706 1.00 1.00 C ATOM 406 C ILE A 454 38.878 -0.974 -4.865 1.00 1.00 C ATOM 407 O ILE A 454 39.261 -2.024 -5.409 1.00 1.00 O ATOM 408 CB ILE A 454 36.964 0.320 -5.828 1.00 1.00 C ATOM 409 CG1 ILE A 454 35.444 0.575 -5.746 1.00 1.00 C ATOM 410 CG2 ILE A 454 37.323 -0.306 -7.185 1.00 1.00 C ATOM 411 CD1 ILE A 454 34.640 -0.719 -5.867 1.00 1.00 C ATOM 0 H ILE A 454 36.866 0.994 -3.459 1.00 1.00 H new ATOM 0 HA ILE A 454 36.789 -1.526 -4.758 1.00 1.00 H new ATOM 0 HB ILE A 454 37.489 1.270 -5.726 1.00 1.00 H new ATOM 0 HG12 ILE A 454 35.208 1.061 -4.799 1.00 1.00 H new ATOM 0 HG13 ILE A 454 35.148 1.261 -6.539 1.00 1.00 H new ATOM 0 HG21 ILE A 454 37.020 0.366 -7.988 1.00 1.00 H new ATOM 0 HG22 ILE A 454 38.399 -0.470 -7.237 1.00 1.00 H new ATOM 0 HG23 ILE A 454 36.805 -1.259 -7.295 1.00 1.00 H new ATOM 0 HD11 ILE A 454 33.576 -0.493 -5.804 1.00 1.00 H new ATOM 0 HD12 ILE A 454 34.855 -1.192 -6.825 1.00 1.00 H new ATOM 0 HD13 ILE A 454 34.916 -1.396 -5.058 1.00 1.00 H new ATOM 423 N ALA A 455 39.722 -0.038 -4.431 1.00 1.00 N ATOM 424 CA ALA A 455 41.178 -0.255 -4.575 1.00 1.00 C ATOM 425 C ALA A 455 41.621 -1.506 -3.803 1.00 1.00 C ATOM 426 O ALA A 455 42.402 -2.314 -4.310 1.00 1.00 O ATOM 427 CB ALA A 455 41.960 0.953 -4.063 1.00 1.00 C ATOM 0 H ALA A 455 39.449 0.843 -3.995 1.00 1.00 H new ATOM 0 HA ALA A 455 41.387 -0.394 -5.636 1.00 1.00 H new ATOM 0 HB1 ALA A 455 43.028 0.771 -4.179 1.00 1.00 H new ATOM 0 HB2 ALA A 455 41.679 1.837 -4.635 1.00 1.00 H new ATOM 0 HB3 ALA A 455 41.732 1.114 -3.009 1.00 1.00 H new ATOM 433 N VAL A 456 41.124 -1.661 -2.579 1.00 1.00 N ATOM 434 CA VAL A 456 41.487 -2.808 -1.753 1.00 1.00 C ATOM 435 C VAL A 456 41.009 -4.120 -2.363 1.00 1.00 C ATOM 436 O VAL A 456 41.758 -5.094 -2.389 1.00 1.00 O ATOM 437 CB VAL A 456 40.888 -2.645 -0.356 1.00 1.00 C ATOM 438 CG1 VAL A 456 41.100 -3.923 0.453 1.00 1.00 C ATOM 439 CG2 VAL A 456 41.567 -1.471 0.358 1.00 1.00 C ATOM 0 H VAL A 456 40.473 -1.011 -2.139 1.00 1.00 H new ATOM 0 HA VAL A 456 42.575 -2.844 -1.693 1.00 1.00 H new ATOM 0 HB VAL A 456 39.819 -2.450 -0.446 1.00 1.00 H new ATOM 0 HG11 VAL A 456 40.671 -3.800 1.447 1.00 1.00 H new ATOM 0 HG12 VAL A 456 40.613 -4.758 -0.051 1.00 1.00 H new ATOM 0 HG13 VAL A 456 42.167 -4.125 0.541 1.00 1.00 H new ATOM 0 HG21 VAL A 456 41.140 -1.355 1.354 1.00 1.00 H new ATOM 0 HG22 VAL A 456 42.636 -1.666 0.442 1.00 1.00 H new ATOM 0 HG23 VAL A 456 41.408 -0.557 -0.214 1.00 1.00 H new ATOM 449 N LEU A 457 39.775 -4.169 -2.841 1.00 1.00 N ATOM 450 CA LEU A 457 39.272 -5.409 -3.424 1.00 1.00 C ATOM 451 C LEU A 457 40.086 -5.789 -4.658 1.00 1.00 C ATOM 452 O LEU A 457 40.436 -6.956 -4.856 1.00 1.00 O ATOM 453 CB LEU A 457 37.803 -5.247 -3.817 1.00 1.00 C ATOM 454 CG LEU A 457 36.939 -5.138 -2.553 1.00 1.00 C ATOM 455 CD1 LEU A 457 35.511 -4.752 -2.944 1.00 1.00 C ATOM 456 CD2 LEU A 457 36.916 -6.479 -1.805 1.00 1.00 C ATOM 0 H LEU A 457 39.117 -3.390 -2.840 1.00 1.00 H new ATOM 0 HA LEU A 457 39.364 -6.199 -2.679 1.00 1.00 H new ATOM 0 HB2 LEU A 457 37.677 -4.357 -4.433 1.00 1.00 H new ATOM 0 HB3 LEU A 457 37.481 -6.098 -4.417 1.00 1.00 H new ATOM 0 HG LEU A 457 37.364 -4.375 -1.900 1.00 1.00 H new ATOM 0 HD11 LEU A 457 34.897 -4.674 -2.047 1.00 1.00 H new ATOM 0 HD12 LEU A 457 35.522 -3.792 -3.461 1.00 1.00 H new ATOM 0 HD13 LEU A 457 35.096 -5.514 -3.603 1.00 1.00 H new ATOM 0 HD21 LEU A 457 36.299 -6.386 -0.911 1.00 1.00 H new ATOM 0 HD22 LEU A 457 36.501 -7.250 -2.454 1.00 1.00 H new ATOM 0 HD23 LEU A 457 37.931 -6.753 -1.519 1.00 1.00 H new ATOM 468 N LEU A 458 40.378 -4.785 -5.481 1.00 1.00 N ATOM 469 CA LEU A 458 41.147 -4.997 -6.699 1.00 1.00 C ATOM 470 C LEU A 458 42.573 -5.465 -6.399 1.00 1.00 C ATOM 471 O LEU A 458 43.104 -6.331 -7.093 1.00 1.00 O ATOM 472 CB LEU A 458 41.198 -3.704 -7.516 1.00 1.00 C ATOM 473 CG LEU A 458 39.810 -3.396 -8.091 1.00 1.00 C ATOM 474 CD1 LEU A 458 39.817 -1.996 -8.706 1.00 1.00 C ATOM 475 CD2 LEU A 458 39.437 -4.422 -9.172 1.00 1.00 C ATOM 0 H LEU A 458 40.093 -3.818 -5.325 1.00 1.00 H new ATOM 0 HA LEU A 458 40.647 -5.780 -7.269 1.00 1.00 H new ATOM 0 HB2 LEU A 458 41.532 -2.879 -6.887 1.00 1.00 H new ATOM 0 HB3 LEU A 458 41.923 -3.802 -8.324 1.00 1.00 H new ATOM 0 HG LEU A 458 39.076 -3.448 -7.287 1.00 1.00 H new ATOM 0 HD11 LEU A 458 38.832 -1.774 -9.116 1.00 1.00 H new ATOM 0 HD12 LEU A 458 40.065 -1.263 -7.939 1.00 1.00 H new ATOM 0 HD13 LEU A 458 40.560 -1.952 -9.503 1.00 1.00 H new ATOM 0 HD21 LEU A 458 38.449 -4.189 -9.570 1.00 1.00 H new ATOM 0 HD22 LEU A 458 40.170 -4.385 -9.978 1.00 1.00 H new ATOM 0 HD23 LEU A 458 39.426 -5.421 -8.737 1.00 1.00 H new ATOM 487 N ALA A 459 43.204 -4.868 -5.387 1.00 1.00 N ATOM 488 CA ALA A 459 44.584 -5.208 -5.037 1.00 1.00 C ATOM 489 C ALA A 459 44.755 -6.687 -4.690 1.00 1.00 C ATOM 490 O ALA A 459 45.657 -7.354 -5.195 1.00 1.00 O ATOM 491 CB ALA A 459 45.032 -4.356 -3.850 1.00 1.00 C ATOM 0 H ALA A 459 42.784 -4.150 -4.797 1.00 1.00 H new ATOM 0 HA ALA A 459 45.200 -5.004 -5.913 1.00 1.00 H new ATOM 0 HB1 ALA A 459 46.060 -4.608 -3.588 1.00 1.00 H new ATOM 0 HB2 ALA A 459 44.974 -3.301 -4.117 1.00 1.00 H new ATOM 0 HB3 ALA A 459 44.382 -4.550 -2.997 1.00 1.00 H new ATOM 497 N LEU A 460 43.898 -7.186 -3.806 1.00 1.00 N ATOM 498 CA LEU A 460 43.997 -8.583 -3.387 1.00 1.00 C ATOM 499 C LEU A 460 43.796 -9.543 -4.551 1.00 1.00 C ATOM 500 O LEU A 460 44.538 -10.515 -4.680 1.00 1.00 O ATOM 501 CB LEU A 460 42.986 -8.889 -2.277 1.00 1.00 C ATOM 502 CG LEU A 460 43.580 -8.507 -0.916 1.00 1.00 C ATOM 503 CD1 LEU A 460 44.008 -7.042 -0.916 1.00 1.00 C ATOM 504 CD2 LEU A 460 42.526 -8.727 0.173 1.00 1.00 C ATOM 0 H LEU A 460 43.141 -6.658 -3.372 1.00 1.00 H new ATOM 0 HA LEU A 460 45.006 -8.730 -3.003 1.00 1.00 H new ATOM 0 HB2 LEU A 460 42.063 -8.335 -2.450 1.00 1.00 H new ATOM 0 HB3 LEU A 460 42.729 -9.948 -2.288 1.00 1.00 H new ATOM 0 HG LEU A 460 44.453 -9.130 -0.722 1.00 1.00 H new ATOM 0 HD11 LEU A 460 44.428 -6.786 0.057 1.00 1.00 H new ATOM 0 HD12 LEU A 460 44.760 -6.883 -1.689 1.00 1.00 H new ATOM 0 HD13 LEU A 460 43.143 -6.410 -1.116 1.00 1.00 H new ATOM 0 HD21 LEU A 460 42.943 -8.457 1.143 1.00 1.00 H new ATOM 0 HD22 LEU A 460 41.655 -8.105 -0.033 1.00 1.00 H new ATOM 0 HD23 LEU A 460 42.229 -9.776 0.185 1.00 1.00 H new ATOM 516 N ARG A 461 42.817 -9.278 -5.412 1.00 1.00 N ATOM 517 CA ARG A 461 42.587 -10.154 -6.554 1.00 1.00 C ATOM 518 C ARG A 461 43.832 -10.142 -7.448 1.00 1.00 C ATOM 519 O ARG A 461 44.334 -11.186 -7.869 1.00 1.00 O ATOM 520 CB ARG A 461 41.361 -9.648 -7.338 1.00 1.00 C ATOM 521 CG ARG A 461 40.603 -10.806 -8.014 1.00 1.00 C ATOM 522 CD ARG A 461 41.402 -11.358 -9.197 1.00 1.00 C ATOM 523 NE ARG A 461 40.649 -12.421 -9.860 1.00 1.00 N ATOM 524 CZ ARG A 461 40.848 -13.707 -9.572 1.00 1.00 C ATOM 525 NH1 ARG A 461 41.707 -14.057 -8.652 1.00 1.00 N ATOM 526 NH2 ARG A 461 40.173 -14.625 -10.210 1.00 1.00 N ATOM 0 H ARG A 461 42.183 -8.482 -5.343 1.00 1.00 H new ATOM 0 HA ARG A 461 42.397 -11.174 -6.218 1.00 1.00 H new ATOM 0 HB2 ARG A 461 40.690 -9.118 -6.662 1.00 1.00 H new ATOM 0 HB3 ARG A 461 41.682 -8.932 -8.094 1.00 1.00 H new ATOM 0 HG2 ARG A 461 40.421 -11.600 -7.290 1.00 1.00 H new ATOM 0 HG3 ARG A 461 39.629 -10.458 -8.357 1.00 1.00 H new ATOM 0 HD2 ARG A 461 41.617 -10.558 -9.905 1.00 1.00 H new ATOM 0 HD3 ARG A 461 42.361 -11.743 -8.850 1.00 1.00 H new ATOM 0 HE ARG A 461 39.952 -12.172 -10.562 1.00 1.00 H new ATOM 0 HH11 ARG A 461 42.232 -13.343 -8.147 1.00 1.00 H new ATOM 0 HH12 ARG A 461 41.852 -15.044 -8.439 1.00 1.00 H new ATOM 0 HH21 ARG A 461 39.497 -14.356 -10.925 1.00 1.00 H new ATOM 0 HH22 ARG A 461 40.322 -15.611 -9.993 1.00 1.00 H new ATOM 540 N PHE A 462 44.336 -8.939 -7.701 1.00 1.00 N ATOM 541 CA PHE A 462 45.533 -8.745 -8.516 1.00 1.00 C ATOM 542 C PHE A 462 46.736 -9.414 -7.868 1.00 1.00 C ATOM 543 O PHE A 462 47.507 -10.106 -8.531 1.00 1.00 O ATOM 544 CB PHE A 462 45.806 -7.252 -8.692 1.00 1.00 C ATOM 545 CG PHE A 462 47.033 -7.065 -9.552 1.00 1.00 C ATOM 546 CD1 PHE A 462 46.964 -7.292 -10.932 1.00 1.00 C ATOM 547 CD2 PHE A 462 48.240 -6.668 -8.966 1.00 1.00 C ATOM 548 CE1 PHE A 462 48.105 -7.121 -11.725 1.00 1.00 C ATOM 549 CE2 PHE A 462 49.380 -6.496 -9.759 1.00 1.00 C ATOM 550 CZ PHE A 462 49.313 -6.723 -11.139 1.00 1.00 C ATOM 0 H PHE A 462 43.929 -8.073 -7.349 1.00 1.00 H new ATOM 0 HA PHE A 462 45.364 -9.200 -9.492 1.00 1.00 H new ATOM 0 HB2 PHE A 462 44.947 -6.766 -9.154 1.00 1.00 H new ATOM 0 HB3 PHE A 462 45.954 -6.781 -7.720 1.00 1.00 H new ATOM 0 HD1 PHE A 462 46.032 -7.598 -11.384 1.00 1.00 H new ATOM 0 HD2 PHE A 462 48.292 -6.494 -7.901 1.00 1.00 H new ATOM 0 HE1 PHE A 462 48.054 -7.296 -12.789 1.00 1.00 H new ATOM 0 HE2 PHE A 462 50.311 -6.188 -9.307 1.00 1.00 H new ATOM 0 HZ PHE A 462 50.193 -6.591 -11.751 1.00 1.00 H new ATOM 560 N CYS A 463 46.884 -9.225 -6.567 1.00 1.00 N ATOM 561 CA CYS A 463 47.979 -9.823 -5.823 1.00 1.00 C ATOM 562 C CYS A 463 47.703 -11.298 -5.581 1.00 1.00 C ATOM 563 O CYS A 463 48.625 -12.078 -5.349 1.00 1.00 O ATOM 564 CB CYS A 463 48.152 -9.100 -4.485 1.00 1.00 C ATOM 565 SG CYS A 463 48.513 -7.353 -4.789 1.00 1.00 S ATOM 0 H CYS A 463 46.253 -8.657 -6.001 1.00 1.00 H new ATOM 0 HA CYS A 463 48.896 -9.727 -6.404 1.00 1.00 H new ATOM 0 HB2 CYS A 463 47.246 -9.197 -3.887 1.00 1.00 H new ATOM 0 HB3 CYS A 463 48.961 -9.556 -3.914 1.00 1.00 H new ATOM 0 HG CYS A 463 47.408 -6.721 -5.055 1.00 1.00 H new ATOM 571 N GLY A 464 46.429 -11.677 -5.637 1.00 1.00 N ATOM 572 CA GLY A 464 46.067 -13.071 -5.417 1.00 1.00 C ATOM 573 C GLY A 464 46.658 -13.964 -6.502 1.00 1.00 C ATOM 574 O GLY A 464 47.328 -14.958 -6.212 1.00 1.00 O ATOM 0 H GLY A 464 45.646 -11.052 -5.829 1.00 1.00 H new ATOM 0 HA2 GLY A 464 46.425 -13.394 -4.439 1.00 1.00 H new ATOM 0 HA3 GLY A 464 44.982 -13.172 -5.408 1.00 1.00 H new ATOM 578 N ILE A 465 46.422 -13.593 -7.757 1.00 1.00 N ATOM 579 CA ILE A 465 46.945 -14.362 -8.883 1.00 1.00 C ATOM 580 C ILE A 465 48.472 -14.343 -8.862 1.00 1.00 C ATOM 581 O ILE A 465 49.122 -15.375 -9.042 1.00 1.00 O ATOM 582 CB ILE A 465 46.454 -13.762 -10.204 1.00 1.00 C ATOM 583 CG1 ILE A 465 44.922 -13.653 -10.184 1.00 1.00 C ATOM 584 CG2 ILE A 465 46.902 -14.641 -11.375 1.00 1.00 C ATOM 585 CD1 ILE A 465 44.280 -15.029 -9.941 1.00 1.00 C ATOM 0 H ILE A 465 45.877 -12.772 -8.019 1.00 1.00 H new ATOM 0 HA ILE A 465 46.591 -15.389 -8.797 1.00 1.00 H new ATOM 0 HB ILE A 465 46.881 -12.767 -10.327 1.00 1.00 H new ATOM 0 HG12 ILE A 465 44.612 -12.959 -9.402 1.00 1.00 H new ATOM 0 HG13 ILE A 465 44.570 -13.244 -11.131 1.00 1.00 H new ATOM 0 HG21 ILE A 465 46.549 -14.208 -12.311 1.00 1.00 H new ATOM 0 HG22 ILE A 465 47.990 -14.700 -11.390 1.00 1.00 H new ATOM 0 HG23 ILE A 465 46.486 -15.642 -11.259 1.00 1.00 H new ATOM 0 HD11 ILE A 465 43.195 -14.927 -9.931 1.00 1.00 H new ATOM 0 HD12 ILE A 465 44.573 -15.713 -10.737 1.00 1.00 H new ATOM 0 HD13 ILE A 465 44.617 -15.423 -8.982 1.00 1.00 H new