USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 169 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -1.01 K(o=-1,f=-4.4!) USER MOD Single : A 32 GLN : amide:sc= -0.765 X(o=-0.76,f=-1) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 280 N ALA A 19 21.791 -3.427 9.227 1.00 0.00 N ATOM 281 CA ALA A 19 22.573 -3.009 10.385 1.00 0.00 C ATOM 282 C ALA A 19 24.063 -3.231 10.150 1.00 0.00 C ATOM 283 O ALA A 19 24.903 -2.568 10.758 1.00 0.00 O ATOM 284 CB ALA A 19 22.115 -3.757 11.628 1.00 0.00 C ATOM 0 HA ALA A 19 22.411 -1.942 10.536 1.00 0.00 H new ATOM 0 HB1 ALA A 19 22.707 -3.435 12.485 1.00 0.00 H new ATOM 0 HB2 ALA A 19 21.062 -3.544 11.814 1.00 0.00 H new ATOM 0 HB3 ALA A 19 22.247 -4.828 11.477 1.00 0.00 H new ATOM 290 N VAL A 20 24.385 -4.169 9.264 1.00 0.00 N ATOM 291 CA VAL A 20 25.774 -4.478 8.949 1.00 0.00 C ATOM 292 C VAL A 20 26.541 -3.221 8.554 1.00 0.00 C ATOM 293 O VAL A 20 27.729 -3.086 8.849 1.00 0.00 O ATOM 294 CB VAL A 20 25.875 -5.507 7.807 1.00 0.00 C ATOM 295 CG1 VAL A 20 27.331 -5.813 7.491 1.00 0.00 C ATOM 296 CG2 VAL A 20 25.120 -6.778 8.168 1.00 0.00 C ATOM 0 H VAL A 20 23.702 -4.728 8.752 1.00 0.00 H new ATOM 0 HA VAL A 20 26.216 -4.902 9.851 1.00 0.00 H new ATOM 0 HB VAL A 20 25.417 -5.080 6.915 1.00 0.00 H new ATOM 0 HG11 VAL A 20 27.382 -6.542 6.682 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.838 -4.897 7.187 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.818 -6.220 8.377 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.202 -7.494 7.350 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.547 -7.210 9.073 1.00 0.00 H new ATOM 0 HG23 VAL A 20 24.070 -6.541 8.340 1.00 0.00 H new ATOM 306 N LYS A 21 25.854 -2.301 7.885 1.00 0.00 N ATOM 307 CA LYS A 21 26.468 -1.052 7.450 1.00 0.00 C ATOM 308 C LYS A 21 26.718 -0.127 8.637 1.00 0.00 C ATOM 309 O LYS A 21 27.653 0.673 8.625 1.00 0.00 O ATOM 310 CB LYS A 21 25.577 -0.352 6.422 1.00 0.00 C ATOM 311 CG LYS A 21 24.342 0.294 7.027 1.00 0.00 C ATOM 312 CD LYS A 21 24.561 1.773 7.295 1.00 0.00 C ATOM 313 CE LYS A 21 23.265 2.560 7.169 1.00 0.00 C ATOM 314 NZ LYS A 21 23.439 3.982 7.575 1.00 0.00 N ATOM 0 H LYS A 21 24.871 -2.397 7.632 1.00 0.00 H new ATOM 0 HA LYS A 21 27.427 -1.289 6.988 1.00 0.00 H new ATOM 0 HB2 LYS A 21 26.161 0.411 5.907 1.00 0.00 H new ATOM 0 HB3 LYS A 21 25.266 -1.077 5.670 1.00 0.00 H new ATOM 0 HG2 LYS A 21 23.496 0.167 6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 21 24.085 -0.211 7.958 1.00 0.00 H new ATOM 0 HD2 LYS A 21 24.973 1.906 8.296 1.00 0.00 H new ATOM 0 HD3 LYS A 21 25.296 2.166 6.593 1.00 0.00 H new ATOM 0 HE2 LYS A 21 22.913 2.517 6.138 1.00 0.00 H new ATOM 0 HE3 LYS A 21 22.497 2.097 7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 22.534 4.485 7.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 23.751 4.024 8.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 24.154 4.431 6.968 1.00 0.00 H new ATOM 328 N GLU A 22 25.876 -0.243 9.659 1.00 0.00 N ATOM 329 CA GLU A 22 26.007 0.584 10.853 1.00 0.00 C ATOM 330 C GLU A 22 27.111 0.055 11.764 1.00 0.00 C ATOM 331 O GLU A 22 28.060 0.770 12.087 1.00 0.00 O ATOM 332 CB GLU A 22 24.681 0.632 11.616 1.00 0.00 C ATOM 333 CG GLU A 22 24.640 1.695 12.700 1.00 0.00 C ATOM 334 CD GLU A 22 23.274 1.818 13.346 1.00 0.00 C ATOM 335 OE1 GLU A 22 22.282 1.988 12.606 1.00 0.00 O ATOM 336 OE2 GLU A 22 23.196 1.745 14.590 1.00 0.00 O ATOM 0 H GLU A 22 25.097 -0.901 9.684 1.00 0.00 H new ATOM 0 HA GLU A 22 26.273 1.593 10.537 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.871 0.815 10.909 1.00 0.00 H new ATOM 0 HB3 GLU A 22 24.496 -0.343 12.068 1.00 0.00 H new ATOM 0 HG2 GLU A 22 25.379 1.457 13.465 1.00 0.00 H new ATOM 0 HG3 GLU A 22 24.923 2.656 12.271 1.00 0.00 H new ATOM 343 N ILE A 23 26.980 -1.203 12.173 1.00 0.00 N ATOM 344 CA ILE A 23 27.966 -1.828 13.045 1.00 0.00 C ATOM 345 C ILE A 23 29.374 -1.678 12.480 1.00 0.00 C ATOM 346 O ILE A 23 30.344 -1.561 13.227 1.00 0.00 O ATOM 347 CB ILE A 23 27.665 -3.325 13.252 1.00 0.00 C ATOM 348 CG1 ILE A 23 27.702 -4.065 11.914 1.00 0.00 C ATOM 349 CG2 ILE A 23 26.314 -3.505 13.927 1.00 0.00 C ATOM 350 CD1 ILE A 23 29.051 -4.671 11.595 1.00 0.00 C ATOM 0 H ILE A 23 26.201 -1.809 11.914 1.00 0.00 H new ATOM 0 HA ILE A 23 27.907 -1.317 14.006 1.00 0.00 H new ATOM 0 HB ILE A 23 28.432 -3.749 13.900 1.00 0.00 H new ATOM 0 HG12 ILE A 23 26.951 -4.855 11.924 1.00 0.00 H new ATOM 0 HG13 ILE A 23 27.426 -3.373 11.118 1.00 0.00 H new ATOM 0 HG21 ILE A 23 26.116 -4.568 14.066 1.00 0.00 H new ATOM 0 HG22 ILE A 23 26.323 -3.007 14.897 1.00 0.00 H new ATOM 0 HG23 ILE A 23 25.534 -3.069 13.302 1.00 0.00 H new ATOM 0 HD11 ILE A 23 29.003 -5.180 10.632 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.803 -3.883 11.552 1.00 0.00 H new ATOM 0 HD13 ILE A 23 29.321 -5.388 12.371 1.00 0.00 H new ATOM 362 N GLU A 24 29.477 -1.680 11.154 1.00 0.00 N ATOM 363 CA GLU A 24 30.767 -1.542 10.488 1.00 0.00 C ATOM 364 C GLU A 24 31.231 -0.089 10.495 1.00 0.00 C ATOM 365 O GLU A 24 32.342 0.217 10.926 1.00 0.00 O ATOM 366 CB GLU A 24 30.681 -2.055 9.049 1.00 0.00 C ATOM 367 CG GLU A 24 31.984 -1.928 8.279 1.00 0.00 C ATOM 368 CD GLU A 24 33.010 -2.966 8.693 1.00 0.00 C ATOM 369 OE1 GLU A 24 32.616 -3.968 9.326 1.00 0.00 O ATOM 370 OE2 GLU A 24 34.204 -2.776 8.385 1.00 0.00 O ATOM 0 H GLU A 24 28.683 -1.776 10.521 1.00 0.00 H new ATOM 0 HA GLU A 24 31.495 -2.140 11.036 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.378 -3.102 9.063 1.00 0.00 H new ATOM 0 HB3 GLU A 24 29.902 -1.504 8.522 1.00 0.00 H new ATOM 0 HG2 GLU A 24 31.783 -2.027 7.212 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.398 -0.932 8.434 1.00 0.00 H new ATOM 377 N GLU A 25 30.370 0.803 10.014 1.00 0.00 N ATOM 378 CA GLU A 25 30.693 2.224 9.963 1.00 0.00 C ATOM 379 C GLU A 25 31.084 2.743 11.344 1.00 0.00 C ATOM 380 O GLU A 25 31.948 3.610 11.471 1.00 0.00 O ATOM 381 CB GLU A 25 29.502 3.021 9.425 1.00 0.00 C ATOM 382 CG GLU A 25 29.701 4.526 9.483 1.00 0.00 C ATOM 383 CD GLU A 25 28.651 5.284 8.693 1.00 0.00 C ATOM 384 OE1 GLU A 25 28.529 5.032 7.476 1.00 0.00 O ATOM 385 OE2 GLU A 25 27.953 6.129 9.291 1.00 0.00 O ATOM 0 H GLU A 25 29.445 0.567 9.655 1.00 0.00 H new ATOM 0 HA GLU A 25 31.542 2.354 9.291 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.316 2.727 8.392 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.612 2.758 9.997 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.674 4.853 10.523 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.690 4.773 9.097 1.00 0.00 H new ATOM 392 N ALA A 26 30.439 2.207 12.375 1.00 0.00 N ATOM 393 CA ALA A 26 30.720 2.615 13.746 1.00 0.00 C ATOM 394 C ALA A 26 32.093 2.126 14.194 1.00 0.00 C ATOM 395 O ALA A 26 32.891 2.893 14.733 1.00 0.00 O ATOM 396 CB ALA A 26 29.641 2.093 14.683 1.00 0.00 C ATOM 0 H ALA A 26 29.719 1.490 12.287 1.00 0.00 H new ATOM 0 HA ALA A 26 30.722 3.704 13.782 1.00 0.00 H new ATOM 0 HB1 ALA A 26 29.863 2.405 15.703 1.00 0.00 H new ATOM 0 HB2 ALA A 26 28.673 2.495 14.383 1.00 0.00 H new ATOM 0 HB3 ALA A 26 29.612 1.004 14.634 1.00 0.00 H new ATOM 402 N LYS A 27 32.363 0.845 13.967 1.00 0.00 N ATOM 403 CA LYS A 27 33.640 0.253 14.347 1.00 0.00 C ATOM 404 C LYS A 27 34.803 1.032 13.740 1.00 0.00 C ATOM 405 O LYS A 27 35.848 1.195 14.368 1.00 0.00 O ATOM 406 CB LYS A 27 33.702 -1.209 13.897 1.00 0.00 C ATOM 407 CG LYS A 27 34.746 -2.029 14.634 1.00 0.00 C ATOM 408 CD LYS A 27 36.088 -1.995 13.922 1.00 0.00 C ATOM 409 CE LYS A 27 36.201 -3.111 12.894 1.00 0.00 C ATOM 410 NZ LYS A 27 37.292 -2.854 11.914 1.00 0.00 N ATOM 0 H LYS A 27 31.714 0.197 13.521 1.00 0.00 H new ATOM 0 HA LYS A 27 33.723 0.297 15.433 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.724 -1.667 14.043 1.00 0.00 H new ATOM 0 HB3 LYS A 27 33.914 -1.243 12.828 1.00 0.00 H new ATOM 0 HG2 LYS A 27 34.861 -1.646 15.648 1.00 0.00 H new ATOM 0 HG3 LYS A 27 34.405 -3.061 14.720 1.00 0.00 H new ATOM 0 HD2 LYS A 27 36.216 -1.031 13.430 1.00 0.00 H new ATOM 0 HD3 LYS A 27 36.891 -2.089 14.653 1.00 0.00 H new ATOM 0 HE2 LYS A 27 36.386 -4.057 13.404 1.00 0.00 H new ATOM 0 HE3 LYS A 27 35.254 -3.214 12.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 37.336 -3.637 11.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 37.103 -1.964 11.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 38.200 -2.781 12.416 1.00 0.00 H new ATOM 424 N ASN A 28 34.612 1.513 12.515 1.00 0.00 N ATOM 425 CA ASN A 28 35.645 2.276 11.825 1.00 0.00 C ATOM 426 C ASN A 28 35.974 3.558 12.584 1.00 0.00 C ATOM 427 O ASN A 28 37.135 3.957 12.675 1.00 0.00 O ATOM 428 CB ASN A 28 35.192 2.615 10.403 1.00 0.00 C ATOM 429 CG ASN A 28 34.732 1.391 9.635 1.00 0.00 C ATOM 430 OD1 ASN A 28 33.694 1.414 8.973 1.00 0.00 O ATOM 431 ND2 ASN A 28 35.503 0.314 9.721 1.00 0.00 N ATOM 0 H ASN A 28 33.752 1.388 11.981 1.00 0.00 H new ATOM 0 HA ASN A 28 36.544 1.662 11.778 1.00 0.00 H new ATOM 0 HB2 ASN A 28 34.379 3.340 10.447 1.00 0.00 H new ATOM 0 HB3 ASN A 28 36.014 3.090 9.866 1.00 0.00 H new ATOM 0 HD21 ASN A 28 35.244 -0.540 9.227 1.00 0.00 H new ATOM 0 HD22 ASN A 28 36.355 0.340 10.281 1.00 0.00 H new ATOM 438 N ARG A 29 34.944 4.197 13.130 1.00 0.00 N ATOM 439 CA ARG A 29 35.124 5.433 13.882 1.00 0.00 C ATOM 440 C ARG A 29 36.152 5.249 14.994 1.00 0.00 C ATOM 441 O ARG A 29 36.919 6.160 15.302 1.00 0.00 O ATOM 442 CB ARG A 29 33.791 5.892 14.475 1.00 0.00 C ATOM 443 CG ARG A 29 32.658 5.940 13.464 1.00 0.00 C ATOM 444 CD ARG A 29 31.592 6.947 13.868 1.00 0.00 C ATOM 445 NE ARG A 29 30.545 6.338 14.684 1.00 0.00 N ATOM 446 CZ ARG A 29 29.411 6.952 15.002 1.00 0.00 C ATOM 447 NH1 ARG A 29 29.179 8.186 14.576 1.00 0.00 N ATOM 448 NH2 ARG A 29 28.506 6.332 15.749 1.00 0.00 N ATOM 0 H ARG A 29 33.977 3.879 13.066 1.00 0.00 H new ATOM 0 HA ARG A 29 35.491 6.196 13.196 1.00 0.00 H new ATOM 0 HB2 ARG A 29 33.514 5.220 15.287 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.919 6.883 14.911 1.00 0.00 H new ATOM 0 HG2 ARG A 29 33.055 6.203 12.483 1.00 0.00 H new ATOM 0 HG3 ARG A 29 32.209 4.951 13.372 1.00 0.00 H new ATOM 0 HD2 ARG A 29 32.056 7.763 14.423 1.00 0.00 H new ATOM 0 HD3 ARG A 29 31.147 7.382 12.973 1.00 0.00 H new ATOM 0 HE ARG A 29 30.693 5.389 15.028 1.00 0.00 H new ATOM 0 HH11 ARG A 29 29.872 8.666 14.002 1.00 0.00 H new ATOM 0 HH12 ARG A 29 28.307 8.655 14.822 1.00 0.00 H new ATOM 0 HH21 ARG A 29 28.681 5.383 16.080 1.00 0.00 H new ATOM 0 HH22 ARG A 29 27.635 6.804 15.993 1.00 0.00 H new ATOM 462 N ALA A 30 36.160 4.063 15.594 1.00 0.00 N ATOM 463 CA ALA A 30 37.094 3.758 16.671 1.00 0.00 C ATOM 464 C ALA A 30 38.531 3.728 16.159 1.00 0.00 C ATOM 465 O ALA A 30 39.457 4.136 16.859 1.00 0.00 O ATOM 466 CB ALA A 30 36.736 2.430 17.321 1.00 0.00 C ATOM 0 H ALA A 30 35.530 3.298 15.352 1.00 0.00 H new ATOM 0 HA ALA A 30 37.018 4.548 17.419 1.00 0.00 H new ATOM 0 HB1 ALA A 30 37.442 2.216 18.123 1.00 0.00 H new ATOM 0 HB2 ALA A 30 35.727 2.486 17.730 1.00 0.00 H new ATOM 0 HB3 ALA A 30 36.782 1.636 16.576 1.00 0.00 H new ATOM 472 N GLU A 31 38.708 3.241 14.935 1.00 0.00 N ATOM 473 CA GLU A 31 40.033 3.156 14.332 1.00 0.00 C ATOM 474 C GLU A 31 40.607 4.548 14.083 1.00 0.00 C ATOM 475 O GLU A 31 41.823 4.738 14.085 1.00 0.00 O ATOM 476 CB GLU A 31 39.971 2.375 13.018 1.00 0.00 C ATOM 477 CG GLU A 31 41.219 1.556 12.736 1.00 0.00 C ATOM 478 CD GLU A 31 41.045 0.611 11.564 1.00 0.00 C ATOM 479 OE1 GLU A 31 40.168 0.873 10.715 1.00 0.00 O ATOM 480 OE2 GLU A 31 41.787 -0.392 11.496 1.00 0.00 O ATOM 0 H GLU A 31 37.951 2.900 14.342 1.00 0.00 H new ATOM 0 HA GLU A 31 40.688 2.631 15.027 1.00 0.00 H new ATOM 0 HB2 GLU A 31 39.108 1.710 13.041 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.813 3.074 12.197 1.00 0.00 H new ATOM 0 HG2 GLU A 31 42.052 2.229 12.534 1.00 0.00 H new ATOM 0 HG3 GLU A 31 41.481 0.982 13.625 1.00 0.00 H new ATOM 487 N GLN A 32 39.723 5.517 13.868 1.00 0.00 N ATOM 488 CA GLN A 32 40.141 6.890 13.615 1.00 0.00 C ATOM 489 C GLN A 32 40.805 7.493 14.850 1.00 0.00 C ATOM 490 O GLN A 32 41.629 8.401 14.742 1.00 0.00 O ATOM 491 CB GLN A 32 38.941 7.743 13.200 1.00 0.00 C ATOM 492 CG GLN A 32 39.327 9.033 12.493 1.00 0.00 C ATOM 493 CD GLN A 32 39.658 10.152 13.461 1.00 0.00 C ATOM 494 OE1 GLN A 32 40.775 10.670 13.470 1.00 0.00 O ATOM 495 NE2 GLN A 32 38.686 10.531 14.283 1.00 0.00 N ATOM 0 H GLN A 32 38.713 5.376 13.864 1.00 0.00 H new ATOM 0 HA GLN A 32 40.868 6.878 12.803 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.299 7.157 12.543 1.00 0.00 H new ATOM 0 HB3 GLN A 32 38.354 7.986 14.086 1.00 0.00 H new ATOM 0 HG2 GLN A 32 40.188 8.847 11.850 1.00 0.00 H new ATOM 0 HG3 GLN A 32 38.508 9.348 11.846 1.00 0.00 H new ATOM 0 HE21 GLN A 32 37.775 10.074 14.241 1.00 0.00 H new ATOM 0 HE22 GLN A 32 38.850 11.279 14.956 1.00 0.00 H new ATOM 504 N ILE A 33 40.440 6.981 16.020 1.00 0.00 N ATOM 505 CA ILE A 33 41.000 7.468 17.274 1.00 0.00 C ATOM 506 C ILE A 33 42.265 6.701 17.646 1.00 0.00 C ATOM 507 O ILE A 33 43.298 7.296 17.952 1.00 0.00 O ATOM 508 CB ILE A 33 39.986 7.353 18.427 1.00 0.00 C ATOM 509 CG1 ILE A 33 38.702 8.110 18.084 1.00 0.00 C ATOM 510 CG2 ILE A 33 40.590 7.882 19.720 1.00 0.00 C ATOM 511 CD1 ILE A 33 37.541 7.776 18.993 1.00 0.00 C ATOM 0 H ILE A 33 39.759 6.229 16.126 1.00 0.00 H new ATOM 0 HA ILE A 33 41.246 8.519 17.122 1.00 0.00 H new ATOM 0 HB ILE A 33 39.738 6.301 18.569 1.00 0.00 H new ATOM 0 HG12 ILE A 33 38.897 9.181 18.136 1.00 0.00 H new ATOM 0 HG13 ILE A 33 38.422 7.887 17.054 1.00 0.00 H new ATOM 0 HG21 ILE A 33 39.861 7.794 20.525 1.00 0.00 H new ATOM 0 HG22 ILE A 33 41.479 7.303 19.970 1.00 0.00 H new ATOM 0 HG23 ILE A 33 40.864 8.929 19.592 1.00 0.00 H new ATOM 0 HD11 ILE A 33 36.665 8.350 18.690 1.00 0.00 H new ATOM 0 HD12 ILE A 33 37.319 6.711 18.923 1.00 0.00 H new ATOM 0 HD13 ILE A 33 37.801 8.026 20.022 1.00 0.00 H new ATOM 523 N LYS A 34 42.176 5.376 17.616 1.00 0.00 N ATOM 524 CA LYS A 34 43.313 4.525 17.947 1.00 0.00 C ATOM 525 C LYS A 34 44.464 4.752 16.972 1.00 0.00 C ATOM 526 O LYS A 34 45.628 4.542 17.311 1.00 0.00 O ATOM 527 CB LYS A 34 42.898 3.052 17.927 1.00 0.00 C ATOM 528 CG LYS A 34 43.806 2.153 18.748 1.00 0.00 C ATOM 529 CD LYS A 34 43.087 0.890 19.191 1.00 0.00 C ATOM 530 CE LYS A 34 42.331 1.106 20.493 1.00 0.00 C ATOM 531 NZ LYS A 34 41.481 -0.066 20.842 1.00 0.00 N ATOM 0 H LYS A 34 41.328 4.868 17.366 1.00 0.00 H new ATOM 0 HA LYS A 34 43.651 4.787 18.950 1.00 0.00 H new ATOM 0 HB2 LYS A 34 41.879 2.965 18.303 1.00 0.00 H new ATOM 0 HB3 LYS A 34 42.888 2.700 16.895 1.00 0.00 H new ATOM 0 HG2 LYS A 34 44.684 1.886 18.160 1.00 0.00 H new ATOM 0 HG3 LYS A 34 44.162 2.696 19.623 1.00 0.00 H new ATOM 0 HD2 LYS A 34 42.391 0.574 18.413 1.00 0.00 H new ATOM 0 HD3 LYS A 34 43.810 0.084 19.318 1.00 0.00 H new ATOM 0 HE2 LYS A 34 43.041 1.292 21.299 1.00 0.00 H new ATOM 0 HE3 LYS A 34 41.706 1.995 20.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 40.982 0.121 21.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 40.786 -0.229 20.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 42.080 -0.909 20.949 1.00 0.00 H new ATOM 545 N ALA A 35 44.131 5.184 15.760 1.00 0.00 N ATOM 546 CA ALA A 35 45.137 5.443 14.738 1.00 0.00 C ATOM 547 C ALA A 35 46.199 6.413 15.245 1.00 0.00 C ATOM 548 O ALA A 35 47.356 6.353 14.831 1.00 0.00 O ATOM 549 CB ALA A 35 44.481 5.988 13.478 1.00 0.00 C ATOM 0 H ALA A 35 43.172 5.362 15.462 1.00 0.00 H new ATOM 0 HA ALA A 35 45.628 4.499 14.500 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.244 6.177 12.723 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.765 5.260 13.096 1.00 0.00 H new ATOM 0 HB3 ALA A 35 43.963 6.918 13.711 1.00 0.00 H new ATOM 555 N GLU A 36 45.796 7.306 16.144 1.00 0.00 N ATOM 556 CA GLU A 36 46.714 8.290 16.706 1.00 0.00 C ATOM 557 C GLU A 36 47.664 7.638 17.707 1.00 0.00 C ATOM 558 O GLU A 36 48.806 8.068 17.865 1.00 0.00 O ATOM 559 CB GLU A 36 45.934 9.418 17.386 1.00 0.00 C ATOM 560 CG GLU A 36 45.047 10.203 16.435 1.00 0.00 C ATOM 561 CD GLU A 36 45.841 10.975 15.399 1.00 0.00 C ATOM 562 OE1 GLU A 36 46.433 12.014 15.758 1.00 0.00 O ATOM 563 OE2 GLU A 36 45.870 10.540 14.229 1.00 0.00 O ATOM 0 H GLU A 36 44.841 7.368 16.498 1.00 0.00 H new ATOM 0 HA GLU A 36 47.304 8.707 15.890 1.00 0.00 H new ATOM 0 HB2 GLU A 36 45.317 8.995 18.179 1.00 0.00 H new ATOM 0 HB3 GLU A 36 46.639 10.101 17.860 1.00 0.00 H new ATOM 0 HG2 GLU A 36 44.367 9.518 15.929 1.00 0.00 H new ATOM 0 HG3 GLU A 36 44.432 10.897 17.007 1.00 0.00 H new ATOM 570 N ALA A 37 47.181 6.600 18.381 1.00 0.00 N ATOM 571 CA ALA A 37 47.987 5.887 19.366 1.00 0.00 C ATOM 572 C ALA A 37 49.151 5.161 18.701 1.00 0.00 C ATOM 573 O ALA A 37 50.193 4.942 19.320 1.00 0.00 O ATOM 574 CB ALA A 37 47.123 4.904 20.142 1.00 0.00 C ATOM 0 H ALA A 37 46.236 6.234 18.264 1.00 0.00 H new ATOM 0 HA ALA A 37 48.399 6.619 20.061 1.00 0.00 H new ATOM 0 HB1 ALA A 37 47.737 4.379 20.874 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.329 5.445 20.656 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.683 4.183 19.453 1.00 0.00 H new ATOM 580 N ILE A 38 48.967 4.790 17.438 1.00 0.00 N ATOM 581 CA ILE A 38 50.004 4.089 16.690 1.00 0.00 C ATOM 582 C ILE A 38 50.972 5.072 16.040 1.00 0.00 C ATOM 583 O ILE A 38 52.113 4.723 15.736 1.00 0.00 O ATOM 584 CB ILE A 38 49.397 3.187 15.600 1.00 0.00 C ATOM 585 CG1 ILE A 38 48.473 2.142 16.228 1.00 0.00 C ATOM 586 CG2 ILE A 38 50.500 2.512 14.797 1.00 0.00 C ATOM 587 CD1 ILE A 38 47.012 2.349 15.895 1.00 0.00 C ATOM 0 H ILE A 38 48.111 4.963 16.912 1.00 0.00 H new ATOM 0 HA ILE A 38 50.545 3.469 17.404 1.00 0.00 H new ATOM 0 HB ILE A 38 48.808 3.806 14.923 1.00 0.00 H new ATOM 0 HG12 ILE A 38 48.777 1.151 15.891 1.00 0.00 H new ATOM 0 HG13 ILE A 38 48.597 2.163 17.311 1.00 0.00 H new ATOM 0 HG21 ILE A 38 50.056 1.878 14.030 1.00 0.00 H new ATOM 0 HG22 ILE A 38 51.122 3.271 14.324 1.00 0.00 H new ATOM 0 HG23 ILE A 38 51.113 1.903 15.461 1.00 0.00 H new ATOM 0 HD11 ILE A 38 46.416 1.572 16.374 1.00 0.00 H new ATOM 0 HD12 ILE A 38 46.691 3.326 16.256 1.00 0.00 H new ATOM 0 HD13 ILE A 38 46.874 2.298 14.815 1.00 0.00 H new ATOM 599 N GLU A 39 50.510 6.301 15.833 1.00 0.00 N ATOM 600 CA GLU A 39 51.337 7.334 15.220 1.00 0.00 C ATOM 601 C GLU A 39 52.614 7.557 16.025 1.00 0.00 C ATOM 602 O GLU A 39 53.600 8.084 15.511 1.00 0.00 O ATOM 603 CB GLU A 39 50.555 8.644 15.108 1.00 0.00 C ATOM 604 CG GLU A 39 50.073 8.946 13.699 1.00 0.00 C ATOM 605 CD GLU A 39 49.730 10.410 13.502 1.00 0.00 C ATOM 606 OE1 GLU A 39 49.745 11.162 14.499 1.00 0.00 O ATOM 607 OE2 GLU A 39 49.446 10.804 12.351 1.00 0.00 O ATOM 0 H GLU A 39 49.568 6.606 16.080 1.00 0.00 H new ATOM 0 HA GLU A 39 51.613 6.998 14.220 1.00 0.00 H new ATOM 0 HB2 GLU A 39 49.695 8.602 15.776 1.00 0.00 H new ATOM 0 HB3 GLU A 39 51.186 9.464 15.451 1.00 0.00 H new ATOM 0 HG2 GLU A 39 50.845 8.658 12.985 1.00 0.00 H new ATOM 0 HG3 GLU A 39 49.195 8.338 13.481 1.00 0.00 H new