USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 377 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 Set 1.1: A 45 GLN : amide:sc= -2.82 K(o=-4,f=-10!) USER MOD Set 1.2: A 49 GLN : amide:sc= -1.16 K(o=-4,f=-5.8) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.27) USER MOD Single : A 51 TYR OH : rot -90:sc= -2.5! USER MOD Single : A 52 TYR OH : rot 15:sc= -0.286 USER MOD Single : A 54 TYR OH : rot 130:sc= 0 USER MOD Single : A 56 SER OG : rot 75:sc= 1.23 USER MOD Single : A 59 HIS : no HD1:sc= -0.121 K(o=-0.12,f=-0.72) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0.281! USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.101 K(o=-0.1,f=-1.6!) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -9.67! C(o=-9.7!,f=-15!) USER MOD Single : A 74 THR OG1 : rot 119:sc= 0.759 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -5.573 -3.045 3.624 1.00 0.00 N ATOM 379 CA ALA A 27 -5.934 -1.691 4.001 1.00 0.00 C ATOM 380 C ALA A 27 -5.773 -1.508 5.507 1.00 0.00 C ATOM 381 O ALA A 27 -5.577 -0.393 5.988 1.00 0.00 O ATOM 382 CB ALA A 27 -7.364 -1.382 3.588 1.00 0.00 C ATOM 0 HA ALA A 27 -5.269 -0.999 3.484 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.615 -0.362 3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.461 -1.484 2.507 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.043 -2.078 4.081 1.00 0.00 H new ATOM 388 N SER A 28 -5.852 -2.617 6.252 1.00 0.00 N ATOM 389 CA SER A 28 -5.711 -2.570 7.703 1.00 0.00 C ATOM 390 C SER A 28 -4.385 -1.926 8.106 1.00 0.00 C ATOM 391 O SER A 28 -4.247 -1.413 9.217 1.00 0.00 O ATOM 392 CB SER A 28 -5.804 -3.978 8.293 1.00 0.00 C ATOM 393 OG SER A 28 -5.331 -4.005 9.628 1.00 0.00 O ATOM 0 H SER A 28 -6.012 -3.550 5.872 1.00 0.00 H new ATOM 0 HA SER A 28 -6.524 -1.961 8.098 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.839 -4.320 8.264 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.222 -4.670 7.684 1.00 0.00 H new ATOM 0 HG SER A 28 -5.403 -4.916 9.982 1.00 0.00 H new ATOM 399 N GLU A 29 -3.413 -1.957 7.197 1.00 0.00 N ATOM 400 CA GLU A 29 -2.101 -1.376 7.460 1.00 0.00 C ATOM 401 C GLU A 29 -2.226 0.080 7.901 1.00 0.00 C ATOM 402 O GLU A 29 -1.656 0.483 8.916 1.00 0.00 O ATOM 403 CB GLU A 29 -1.220 -1.467 6.211 1.00 0.00 C ATOM 404 CG GLU A 29 -1.156 -2.862 5.611 1.00 0.00 C ATOM 405 CD GLU A 29 -1.293 -2.856 4.102 1.00 0.00 C ATOM 406 OE1 GLU A 29 -1.043 -1.797 3.487 1.00 0.00 O ATOM 407 OE2 GLU A 29 -1.651 -3.909 3.534 1.00 0.00 O ATOM 0 H GLU A 29 -3.510 -2.378 6.273 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.637 -1.943 8.268 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.598 -0.774 5.459 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.211 -1.143 6.464 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.209 -3.327 5.884 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.948 -3.475 6.041 1.00 0.00 H new ATOM 414 N ASP A 30 -2.978 0.863 7.134 1.00 0.00 N ATOM 415 CA ASP A 30 -3.180 2.274 7.447 1.00 0.00 C ATOM 416 C ASP A 30 -3.750 2.438 8.853 1.00 0.00 C ATOM 417 O ASP A 30 -3.469 3.423 9.536 1.00 0.00 O ATOM 418 CB ASP A 30 -4.114 2.918 6.421 1.00 0.00 C ATOM 419 CG ASP A 30 -3.381 3.856 5.481 1.00 0.00 C ATOM 420 OD1 ASP A 30 -3.164 5.025 5.860 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.025 3.418 4.366 1.00 0.00 O ATOM 0 H ASP A 30 -3.457 0.545 6.292 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.213 2.775 7.406 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.605 2.137 5.841 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.897 3.469 6.942 1.00 0.00 H new ATOM 426 N GLU A 31 -4.544 1.463 9.279 1.00 0.00 N ATOM 427 CA GLU A 31 -5.145 1.495 10.605 1.00 0.00 C ATOM 428 C GLU A 31 -4.083 1.274 11.677 1.00 0.00 C ATOM 429 O GLU A 31 -4.174 1.813 12.782 1.00 0.00 O ATOM 430 CB GLU A 31 -6.236 0.429 10.720 1.00 0.00 C ATOM 431 CG GLU A 31 -7.274 0.500 9.612 1.00 0.00 C ATOM 432 CD GLU A 31 -8.418 -0.473 9.823 1.00 0.00 C ATOM 433 OE1 GLU A 31 -8.204 -1.690 9.639 1.00 0.00 O ATOM 434 OE2 GLU A 31 -9.528 -0.018 10.171 1.00 0.00 O ATOM 0 H GLU A 31 -4.786 0.641 8.725 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.595 2.476 10.756 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.772 -0.557 10.709 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.736 0.535 11.683 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.670 1.514 9.554 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.795 0.290 8.656 1.00 0.00 H new ATOM 441 N ALA A 32 -3.074 0.479 11.339 1.00 0.00 N ATOM 442 CA ALA A 32 -1.993 0.185 12.269 1.00 0.00 C ATOM 443 C ALA A 32 -1.079 1.390 12.449 1.00 0.00 C ATOM 444 O ALA A 32 -0.529 1.603 13.530 1.00 0.00 O ATOM 445 CB ALA A 32 -1.198 -1.021 11.794 1.00 0.00 C ATOM 0 H ALA A 32 -2.983 0.028 10.429 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.435 -0.048 13.238 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.394 -1.228 12.500 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.856 -1.888 11.729 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.774 -0.813 10.812 1.00 0.00 H new ATOM 451 N ILE A 33 -0.921 2.180 11.394 1.00 0.00 N ATOM 452 CA ILE A 33 -0.073 3.363 11.467 1.00 0.00 C ATOM 453 C ILE A 33 -0.752 4.457 12.269 1.00 0.00 C ATOM 454 O ILE A 33 -0.109 5.154 13.052 1.00 0.00 O ATOM 455 CB ILE A 33 0.286 3.938 10.081 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.540 2.824 9.069 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.507 4.837 10.197 1.00 0.00 C ATOM 458 CD1 ILE A 33 0.342 3.263 7.634 1.00 0.00 C ATOM 0 H ILE A 33 -1.363 2.026 10.488 1.00 0.00 H new ATOM 0 HA ILE A 33 0.847 3.037 11.952 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.560 4.525 9.723 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.559 2.456 9.192 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.128 1.990 9.282 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.756 5.240 9.216 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.291 5.657 10.882 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.350 4.259 10.576 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.538 2.424 6.966 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -0.684 3.604 7.496 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.029 4.078 7.405 1.00 0.00 H new ATOM 470 N ILE A 34 -2.055 4.606 12.070 1.00 0.00 N ATOM 471 CA ILE A 34 -2.808 5.622 12.783 1.00 0.00 C ATOM 472 C ILE A 34 -2.811 5.337 14.278 1.00 0.00 C ATOM 473 O ILE A 34 -2.661 6.248 15.094 1.00 0.00 O ATOM 474 CB ILE A 34 -4.258 5.737 12.277 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.957 4.381 12.334 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.282 6.291 10.860 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.424 4.441 11.966 1.00 0.00 C ATOM 0 H ILE A 34 -2.607 4.040 11.425 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.311 6.573 12.593 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.796 6.426 12.928 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.450 3.691 11.660 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.859 3.973 13.340 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.314 6.366 10.516 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.822 7.279 10.848 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.727 5.625 10.199 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.856 3.442 12.028 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.945 5.105 12.655 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.529 4.819 10.949 1.00 0.00 H new ATOM 489 N LYS A 35 -2.967 4.065 14.636 1.00 0.00 N ATOM 490 CA LYS A 35 -2.969 3.680 16.042 1.00 0.00 C ATOM 491 C LYS A 35 -1.593 3.921 16.643 1.00 0.00 C ATOM 492 O LYS A 35 -1.464 4.459 17.745 1.00 0.00 O ATOM 493 CB LYS A 35 -3.373 2.211 16.197 1.00 0.00 C ATOM 494 CG LYS A 35 -4.698 2.019 16.916 1.00 0.00 C ATOM 495 CD LYS A 35 -5.440 0.799 16.400 1.00 0.00 C ATOM 496 CE LYS A 35 -4.892 -0.484 17.003 1.00 0.00 C ATOM 497 NZ LYS A 35 -5.885 -1.592 16.949 1.00 0.00 N ATOM 0 H LYS A 35 -3.092 3.293 13.981 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.699 4.290 16.574 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.435 1.753 15.210 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.592 1.683 16.744 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.520 1.912 17.986 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.317 2.906 16.783 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.500 0.890 16.637 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.359 0.755 15.314 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.989 -0.779 16.469 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.605 -0.304 18.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.472 -2.449 17.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.737 -1.321 17.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.140 -1.781 15.959 1.00 0.00 H new ATOM 511 N GLY A 36 -0.565 3.533 15.901 1.00 0.00 N ATOM 512 CA GLY A 36 0.793 3.731 16.362 1.00 0.00 C ATOM 513 C GLY A 36 1.116 5.200 16.527 1.00 0.00 C ATOM 514 O GLY A 36 1.630 5.620 17.561 1.00 0.00 O ATOM 0 H GLY A 36 -0.648 3.085 14.988 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.933 3.218 17.313 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.488 3.282 15.652 1.00 0.00 H new ATOM 518 N LEU A 37 0.794 5.985 15.503 1.00 0.00 N ATOM 519 CA LEU A 37 1.038 7.421 15.530 1.00 0.00 C ATOM 520 C LEU A 37 0.389 8.052 16.756 1.00 0.00 C ATOM 521 O LEU A 37 0.928 8.992 17.341 1.00 0.00 O ATOM 522 CB LEU A 37 0.498 8.076 14.254 1.00 0.00 C ATOM 523 CG LEU A 37 1.525 8.875 13.449 1.00 0.00 C ATOM 524 CD1 LEU A 37 2.241 7.975 12.454 1.00 0.00 C ATOM 525 CD2 LEU A 37 0.852 10.035 12.731 1.00 0.00 C ATOM 0 H LEU A 37 0.362 5.648 14.642 1.00 0.00 H new ATOM 0 HA LEU A 37 2.114 7.585 15.583 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.083 7.298 13.613 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.324 8.739 14.524 1.00 0.00 H new ATOM 0 HG LEU A 37 2.265 9.280 14.140 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.967 8.561 11.891 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.755 7.177 12.990 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.514 7.541 11.767 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.597 10.593 12.163 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.091 9.650 12.052 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.385 10.694 13.463 1.00 0.00 H new ATOM 537 N ALA A 38 -0.770 7.528 17.142 1.00 0.00 N ATOM 538 CA ALA A 38 -1.487 8.042 18.302 1.00 0.00 C ATOM 539 C ALA A 38 -0.706 7.783 19.585 1.00 0.00 C ATOM 540 O ALA A 38 -0.801 8.549 20.545 1.00 0.00 O ATOM 541 CB ALA A 38 -2.872 7.418 18.385 1.00 0.00 C ATOM 0 H ALA A 38 -1.231 6.750 16.670 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.596 9.120 18.186 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.396 7.811 19.256 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.435 7.660 17.483 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.779 6.336 18.475 1.00 0.00 H new ATOM 547 N ARG A 39 0.065 6.698 19.601 1.00 0.00 N ATOM 548 CA ARG A 39 0.858 6.343 20.775 1.00 0.00 C ATOM 549 C ARG A 39 2.357 6.378 20.471 1.00 0.00 C ATOM 550 O ARG A 39 3.157 5.796 21.202 1.00 0.00 O ATOM 551 CB ARG A 39 0.459 4.956 21.283 1.00 0.00 C ATOM 552 CG ARG A 39 0.173 4.916 22.775 1.00 0.00 C ATOM 553 CD ARG A 39 0.255 3.501 23.321 1.00 0.00 C ATOM 554 NE ARG A 39 -0.619 2.581 22.596 1.00 0.00 N ATOM 555 CZ ARG A 39 -1.022 1.408 23.078 1.00 0.00 C ATOM 556 NH1 ARG A 39 -0.631 1.004 24.280 1.00 0.00 N ATOM 557 NH2 ARG A 39 -1.818 0.633 22.352 1.00 0.00 N ATOM 0 H ARG A 39 0.157 6.052 18.817 1.00 0.00 H new ATOM 0 HA ARG A 39 0.655 7.083 21.549 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.426 4.621 20.742 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.258 4.251 21.055 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.886 5.551 23.300 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.819 5.324 22.967 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.284 3.148 23.258 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.018 3.504 24.376 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.939 2.854 21.667 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.017 1.594 24.842 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.944 0.103 24.642 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.120 0.937 21.426 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.128 -0.266 22.720 1.00 0.00 H new ATOM 571 N PHE A 40 2.734 7.065 19.396 1.00 0.00 N ATOM 572 CA PHE A 40 4.139 7.172 19.012 1.00 0.00 C ATOM 573 C PHE A 40 4.411 8.500 18.313 1.00 0.00 C ATOM 574 O PHE A 40 4.032 8.696 17.160 1.00 0.00 O ATOM 575 CB PHE A 40 4.538 6.012 18.097 1.00 0.00 C ATOM 576 CG PHE A 40 4.740 4.713 18.822 1.00 0.00 C ATOM 577 CD1 PHE A 40 3.655 3.960 19.241 1.00 0.00 C ATOM 578 CD2 PHE A 40 6.018 4.245 19.086 1.00 0.00 C ATOM 579 CE1 PHE A 40 3.839 2.765 19.908 1.00 0.00 C ATOM 580 CE2 PHE A 40 6.208 3.049 19.754 1.00 0.00 C ATOM 581 CZ PHE A 40 5.119 2.308 20.165 1.00 0.00 C ATOM 0 H PHE A 40 2.088 7.555 18.777 1.00 0.00 H new ATOM 0 HA PHE A 40 4.738 7.127 19.921 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.767 5.878 17.338 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.458 6.273 17.574 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.653 4.312 19.044 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.874 4.820 18.767 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.984 2.188 20.229 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.209 2.695 19.954 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.266 1.373 20.686 1.00 0.00 H new ATOM 591 N THR A 41 5.075 9.408 19.022 1.00 0.00 N ATOM 592 CA THR A 41 5.402 10.718 18.471 1.00 0.00 C ATOM 593 C THR A 41 6.491 11.396 19.298 1.00 0.00 C ATOM 594 O THR A 41 6.211 12.295 20.093 1.00 0.00 O ATOM 595 CB THR A 41 4.154 11.600 18.424 1.00 0.00 C ATOM 596 OG1 THR A 41 3.359 11.410 19.581 1.00 0.00 O ATOM 597 CG2 THR A 41 3.278 11.335 17.218 1.00 0.00 C ATOM 0 H THR A 41 5.397 9.260 19.979 1.00 0.00 H new ATOM 0 HA THR A 41 5.775 10.578 17.457 1.00 0.00 H new ATOM 0 HB THR A 41 4.527 12.622 18.365 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.567 11.985 19.532 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.410 11.994 17.247 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.846 11.523 16.307 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.945 10.297 17.231 1.00 0.00 H new ATOM 605 N LYS A 42 7.729 10.957 19.108 1.00 0.00 N ATOM 606 CA LYS A 42 8.860 11.519 19.838 1.00 0.00 C ATOM 607 C LYS A 42 9.945 12.002 18.879 1.00 0.00 C ATOM 608 O LYS A 42 11.133 11.768 19.103 1.00 0.00 O ATOM 609 CB LYS A 42 9.439 10.479 20.800 1.00 0.00 C ATOM 610 CG LYS A 42 8.381 9.705 21.569 1.00 0.00 C ATOM 611 CD LYS A 42 7.755 10.553 22.663 1.00 0.00 C ATOM 612 CE LYS A 42 8.476 10.372 23.989 1.00 0.00 C ATOM 613 NZ LYS A 42 7.560 10.552 25.150 1.00 0.00 N ATOM 0 H LYS A 42 7.976 10.214 18.455 1.00 0.00 H new ATOM 0 HA LYS A 42 8.501 12.375 20.410 1.00 0.00 H new ATOM 0 HB2 LYS A 42 10.053 9.777 20.236 1.00 0.00 H new ATOM 0 HB3 LYS A 42 10.098 10.980 21.509 1.00 0.00 H new ATOM 0 HG2 LYS A 42 7.606 9.366 20.882 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.829 8.814 22.009 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.784 11.603 22.372 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.705 10.283 22.778 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.920 9.377 24.028 1.00 0.00 H new ATOM 0 HE3 LYS A 42 9.294 11.089 24.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.091 10.420 26.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.156 11.510 25.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.793 9.851 25.099 1.00 0.00 H new ATOM 627 N GLY A 43 9.530 12.675 17.811 1.00 0.00 N ATOM 628 CA GLY A 43 10.481 13.178 16.839 1.00 0.00 C ATOM 629 C GLY A 43 9.809 13.675 15.574 1.00 0.00 C ATOM 630 O GLY A 43 8.581 13.730 15.494 1.00 0.00 O ATOM 0 H GLY A 43 8.553 12.881 17.602 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.056 13.990 17.284 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.188 12.388 16.585 1.00 0.00 H new ATOM 634 N GLN A 44 10.615 14.040 14.583 1.00 0.00 N ATOM 635 CA GLN A 44 10.093 14.536 13.315 1.00 0.00 C ATOM 636 C GLN A 44 10.075 13.429 12.263 1.00 0.00 C ATOM 637 O GLN A 44 10.220 13.691 11.070 1.00 0.00 O ATOM 638 CB GLN A 44 10.934 15.713 12.818 1.00 0.00 C ATOM 639 CG GLN A 44 10.573 17.037 13.472 1.00 0.00 C ATOM 640 CD GLN A 44 9.756 17.934 12.563 1.00 0.00 C ATOM 641 OE1 GLN A 44 8.526 17.882 12.561 1.00 0.00 O ATOM 642 NE2 GLN A 44 10.439 18.764 11.782 1.00 0.00 N ATOM 0 H GLN A 44 11.633 14.002 14.633 1.00 0.00 H new ATOM 0 HA GLN A 44 9.070 14.873 13.480 1.00 0.00 H new ATOM 0 HB2 GLN A 44 11.987 15.501 13.004 1.00 0.00 H new ATOM 0 HB3 GLN A 44 10.813 15.805 11.739 1.00 0.00 H new ATOM 0 HG2 GLN A 44 10.012 16.845 14.386 1.00 0.00 H new ATOM 0 HG3 GLN A 44 11.487 17.556 13.762 1.00 0.00 H new ATOM 0 HE21 GLN A 44 11.458 18.774 11.816 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.944 19.391 11.148 1.00 0.00 H new ATOM 651 N GLN A 45 9.897 12.193 12.717 1.00 0.00 N ATOM 652 CA GLN A 45 9.860 11.046 11.818 1.00 0.00 C ATOM 653 C GLN A 45 8.994 9.932 12.399 1.00 0.00 C ATOM 654 O GLN A 45 9.331 8.752 12.299 1.00 0.00 O ATOM 655 CB GLN A 45 11.275 10.528 11.561 1.00 0.00 C ATOM 656 CG GLN A 45 12.106 10.372 12.824 1.00 0.00 C ATOM 657 CD GLN A 45 11.709 9.153 13.635 1.00 0.00 C ATOM 658 OE1 GLN A 45 11.758 8.024 13.146 1.00 0.00 O ATOM 659 NE2 GLN A 45 11.314 9.376 14.884 1.00 0.00 N ATOM 0 H GLN A 45 9.776 11.960 13.703 1.00 0.00 H new ATOM 0 HA GLN A 45 9.423 11.368 10.873 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.214 9.564 11.055 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.785 11.212 10.883 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.160 10.298 12.555 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.997 11.265 13.439 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.289 10.328 15.249 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.036 8.595 15.478 1.00 0.00 H new ATOM 668 N ARG A 46 7.877 10.316 13.009 1.00 0.00 N ATOM 669 CA ARG A 46 6.963 9.353 13.609 1.00 0.00 C ATOM 670 C ARG A 46 6.459 8.351 12.575 1.00 0.00 C ATOM 671 O ARG A 46 6.135 7.214 12.911 1.00 0.00 O ATOM 672 CB ARG A 46 5.780 10.077 14.254 1.00 0.00 C ATOM 673 CG ARG A 46 5.109 11.085 13.334 1.00 0.00 C ATOM 674 CD ARG A 46 5.428 12.514 13.744 1.00 0.00 C ATOM 675 NE ARG A 46 4.354 13.108 14.538 1.00 0.00 N ATOM 676 CZ ARG A 46 4.283 14.402 14.837 1.00 0.00 C ATOM 677 NH1 ARG A 46 5.220 15.241 14.411 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.272 14.860 15.565 1.00 0.00 N ATOM 0 H ARG A 46 7.584 11.289 13.100 1.00 0.00 H new ATOM 0 HA ARG A 46 7.510 8.805 14.376 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.042 9.340 14.571 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.124 10.590 15.152 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.438 10.918 12.308 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.030 10.933 13.352 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.354 12.528 14.319 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.597 13.118 12.852 1.00 0.00 H new ATOM 0 HE ARG A 46 3.616 12.494 14.883 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.999 14.894 13.852 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.161 16.232 14.643 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.550 14.220 15.895 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.217 15.852 15.795 1.00 0.00 H new ATOM 692 N PHE A 47 6.388 8.781 11.318 1.00 0.00 N ATOM 693 CA PHE A 47 5.917 7.917 10.241 1.00 0.00 C ATOM 694 C PHE A 47 6.824 6.704 10.071 1.00 0.00 C ATOM 695 O PHE A 47 6.358 5.566 10.024 1.00 0.00 O ATOM 696 CB PHE A 47 5.850 8.693 8.926 1.00 0.00 C ATOM 697 CG PHE A 47 4.912 9.866 8.963 1.00 0.00 C ATOM 698 CD1 PHE A 47 5.330 11.088 9.463 1.00 0.00 C ATOM 699 CD2 PHE A 47 3.613 9.744 8.498 1.00 0.00 C ATOM 700 CE1 PHE A 47 4.469 12.169 9.497 1.00 0.00 C ATOM 701 CE2 PHE A 47 2.748 10.821 8.530 1.00 0.00 C ATOM 702 CZ PHE A 47 3.176 12.036 9.030 1.00 0.00 C ATOM 0 H PHE A 47 6.650 9.721 11.021 1.00 0.00 H new ATOM 0 HA PHE A 47 4.919 7.570 10.508 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.849 9.046 8.672 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.539 8.016 8.130 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.340 11.198 9.830 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.273 8.797 8.106 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.807 13.117 9.889 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.738 10.713 8.164 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.501 12.879 9.056 1.00 0.00 H new ATOM 712 N GLN A 48 8.123 6.954 9.973 1.00 0.00 N ATOM 713 CA GLN A 48 9.091 5.880 9.807 1.00 0.00 C ATOM 714 C GLN A 48 9.220 5.063 11.090 1.00 0.00 C ATOM 715 O GLN A 48 9.216 3.832 11.059 1.00 0.00 O ATOM 716 CB GLN A 48 10.454 6.449 9.409 1.00 0.00 C ATOM 717 CG GLN A 48 11.175 5.623 8.356 1.00 0.00 C ATOM 718 CD GLN A 48 12.651 5.960 8.262 1.00 0.00 C ATOM 719 OE1 GLN A 48 13.117 6.474 7.245 1.00 0.00 O ATOM 720 NE2 GLN A 48 13.392 5.669 9.323 1.00 0.00 N ATOM 0 H GLN A 48 8.529 7.889 10.006 1.00 0.00 H new ATOM 0 HA GLN A 48 8.736 5.223 9.013 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.319 7.463 9.033 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.082 6.519 10.297 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.062 4.564 8.589 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.706 5.788 7.386 1.00 0.00 H new ATOM 0 HE21 GLN A 48 12.962 5.243 10.144 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.392 5.871 9.318 1.00 0.00 H new ATOM 729 N GLN A 49 9.336 5.760 12.217 1.00 0.00 N ATOM 730 CA GLN A 49 9.470 5.102 13.512 1.00 0.00 C ATOM 731 C GLN A 49 8.267 4.208 13.797 1.00 0.00 C ATOM 732 O GLN A 49 8.422 3.037 14.143 1.00 0.00 O ATOM 733 CB GLN A 49 9.621 6.145 14.622 1.00 0.00 C ATOM 734 CG GLN A 49 10.608 5.740 15.706 1.00 0.00 C ATOM 735 CD GLN A 49 12.030 5.646 15.191 1.00 0.00 C ATOM 736 OE1 GLN A 49 12.782 6.620 15.229 1.00 0.00 O ATOM 737 NE2 GLN A 49 12.407 4.468 14.707 1.00 0.00 N ATOM 0 H GLN A 49 9.340 6.779 12.259 1.00 0.00 H new ATOM 0 HA GLN A 49 10.363 4.478 13.484 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.944 7.088 14.182 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.647 6.323 15.077 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.567 6.465 16.519 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.311 4.777 16.122 1.00 0.00 H new ATOM 0 HE21 GLN A 49 11.750 3.688 14.695 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.353 4.344 14.347 1.00 0.00 H new ATOM 746 N ILE A 50 7.069 4.763 13.643 1.00 0.00 N ATOM 747 CA ILE A 50 5.847 4.005 13.878 1.00 0.00 C ATOM 748 C ILE A 50 5.770 2.813 12.933 1.00 0.00 C ATOM 749 O ILE A 50 5.323 1.730 13.311 1.00 0.00 O ATOM 750 CB ILE A 50 4.588 4.888 13.711 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.382 4.223 14.378 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.306 5.167 12.240 1.00 0.00 C ATOM 753 CD1 ILE A 50 2.886 2.986 13.658 1.00 0.00 C ATOM 0 H ILE A 50 6.919 5.731 13.358 1.00 0.00 H new ATOM 0 HA ILE A 50 5.877 3.648 14.907 1.00 0.00 H new ATOM 0 HB ILE A 50 4.773 5.844 14.201 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.647 3.954 15.400 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.569 4.946 14.439 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.416 5.790 12.152 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.157 5.686 11.798 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.143 4.225 11.716 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.030 2.573 14.192 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.588 3.251 12.644 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.683 2.243 13.620 1.00 0.00 H new ATOM 765 N TYR A 51 6.213 3.027 11.699 1.00 0.00 N ATOM 766 CA TYR A 51 6.206 1.979 10.686 1.00 0.00 C ATOM 767 C TYR A 51 6.933 0.735 11.182 1.00 0.00 C ATOM 768 O TYR A 51 6.406 -0.377 11.116 1.00 0.00 O ATOM 769 CB TYR A 51 6.856 2.492 9.400 1.00 0.00 C ATOM 770 CG TYR A 51 6.963 1.451 8.310 1.00 0.00 C ATOM 771 CD1 TYR A 51 5.891 0.625 8.000 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.140 1.295 7.591 1.00 0.00 C ATOM 773 CE1 TYR A 51 5.988 -0.326 7.004 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.246 0.347 6.594 1.00 0.00 C ATOM 775 CZ TYR A 51 7.167 -0.462 6.304 1.00 0.00 C ATOM 776 OH TYR A 51 7.267 -1.407 5.311 1.00 0.00 O ATOM 0 H TYR A 51 6.583 3.921 11.376 1.00 0.00 H new ATOM 0 HA TYR A 51 5.171 1.707 10.481 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.279 3.338 9.026 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.854 2.864 9.632 1.00 0.00 H new ATOM 0 HD1 TYR A 51 4.966 0.728 8.547 1.00 0.00 H new ATOM 0 HD2 TYR A 51 8.987 1.926 7.816 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.144 -0.960 6.775 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.169 0.239 6.044 1.00 0.00 H new ATOM 0 HH TYR A 51 7.588 -2.250 5.693 1.00 0.00 H new ATOM 786 N TYR A 52 8.144 0.933 11.679 1.00 0.00 N ATOM 787 CA TYR A 52 8.951 -0.168 12.189 1.00 0.00 C ATOM 788 C TYR A 52 8.347 -0.748 13.462 1.00 0.00 C ATOM 789 O TYR A 52 8.515 -1.932 13.754 1.00 0.00 O ATOM 790 CB TYR A 52 10.382 0.301 12.458 1.00 0.00 C ATOM 791 CG TYR A 52 11.142 0.676 11.205 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.497 -0.287 10.270 1.00 0.00 C ATOM 793 CD2 TYR A 52 11.504 1.995 10.959 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.191 0.052 9.123 1.00 0.00 C ATOM 795 CE2 TYR A 52 12.197 2.343 9.816 1.00 0.00 C ATOM 796 CZ TYR A 52 12.538 1.367 8.902 1.00 0.00 C ATOM 797 OH TYR A 52 13.230 1.710 7.763 1.00 0.00 O ATOM 0 H TYR A 52 8.592 1.847 11.741 1.00 0.00 H new ATOM 0 HA TYR A 52 8.968 -0.950 11.430 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.354 1.161 13.127 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.923 -0.490 12.978 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.227 -1.318 10.441 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.239 2.761 11.673 1.00 0.00 H new ATOM 0 HE1 TYR A 52 12.459 -0.709 8.405 1.00 0.00 H new ATOM 0 HE2 TYR A 52 12.470 3.373 9.639 1.00 0.00 H new ATOM 0 HH TYR A 52 13.187 0.972 7.119 1.00 0.00 H new ATOM 807 N ALA A 53 7.644 0.086 14.221 1.00 0.00 N ATOM 808 CA ALA A 53 7.023 -0.365 15.459 1.00 0.00 C ATOM 809 C ALA A 53 5.875 -1.325 15.178 1.00 0.00 C ATOM 810 O ALA A 53 5.830 -2.430 15.715 1.00 0.00 O ATOM 811 CB ALA A 53 6.533 0.826 16.269 1.00 0.00 C ATOM 0 H ALA A 53 7.491 1.070 14.002 1.00 0.00 H new ATOM 0 HA ALA A 53 7.775 -0.899 16.040 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.071 0.474 17.191 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.376 1.474 16.510 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.800 1.385 15.687 1.00 0.00 H new ATOM 817 N TYR A 54 4.954 -0.896 14.322 1.00 0.00 N ATOM 818 CA TYR A 54 3.808 -1.723 13.958 1.00 0.00 C ATOM 819 C TYR A 54 4.179 -2.783 12.914 1.00 0.00 C ATOM 820 O TYR A 54 3.308 -3.492 12.410 1.00 0.00 O ATOM 821 CB TYR A 54 2.642 -0.845 13.473 1.00 0.00 C ATOM 822 CG TYR A 54 2.566 -0.641 11.972 1.00 0.00 C ATOM 823 CD1 TYR A 54 1.931 -1.569 11.155 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.116 0.486 11.376 1.00 0.00 C ATOM 825 CE1 TYR A 54 1.851 -1.380 9.788 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.035 0.682 10.011 1.00 0.00 C ATOM 827 CZ TYR A 54 2.404 -0.253 9.222 1.00 0.00 C ATOM 828 OH TYR A 54 2.324 -0.060 7.862 1.00 0.00 O ATOM 0 H TYR A 54 4.978 0.017 13.868 1.00 0.00 H new ATOM 0 HA TYR A 54 3.486 -2.257 14.852 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.707 -1.292 13.810 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.720 0.131 13.952 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.493 -2.452 11.596 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.615 1.221 11.990 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.357 -2.113 9.167 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.465 1.566 9.564 1.00 0.00 H new ATOM 0 HH TYR A 54 1.986 0.841 7.679 1.00 0.00 H new ATOM 838 N ARG A 55 5.469 -2.891 12.588 1.00 0.00 N ATOM 839 CA ARG A 55 5.922 -3.865 11.599 1.00 0.00 C ATOM 840 C ARG A 55 5.427 -5.269 11.943 1.00 0.00 C ATOM 841 O ARG A 55 5.828 -5.858 12.947 1.00 0.00 O ATOM 842 CB ARG A 55 7.452 -3.853 11.496 1.00 0.00 C ATOM 843 CG ARG A 55 8.159 -4.469 12.694 1.00 0.00 C ATOM 844 CD ARG A 55 9.661 -4.233 12.637 1.00 0.00 C ATOM 845 NE ARG A 55 10.326 -4.658 13.865 1.00 0.00 N ATOM 846 CZ ARG A 55 11.629 -4.925 13.949 1.00 0.00 C ATOM 847 NH1 ARG A 55 12.408 -4.806 12.881 1.00 0.00 N ATOM 848 NH2 ARG A 55 12.153 -5.310 15.105 1.00 0.00 N ATOM 0 H ARG A 55 6.211 -2.320 12.992 1.00 0.00 H new ATOM 0 HA ARG A 55 5.502 -3.583 10.634 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.749 -4.391 10.596 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.790 -2.823 11.378 1.00 0.00 H new ATOM 0 HG2 ARG A 55 7.757 -4.043 13.613 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.959 -5.540 12.725 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.082 -4.775 11.790 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.856 -3.174 12.466 1.00 0.00 H new ATOM 0 HE ARG A 55 9.760 -4.756 14.708 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.010 -4.509 11.990 1.00 0.00 H new ATOM 0 HH12 ARG A 55 13.405 -5.012 12.951 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.559 -5.402 15.929 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.150 -5.515 15.170 1.00 0.00 H new ATOM 862 N SER A 56 4.543 -5.791 11.098 1.00 0.00 N ATOM 863 CA SER A 56 3.970 -7.122 11.290 1.00 0.00 C ATOM 864 C SER A 56 2.816 -7.339 10.319 1.00 0.00 C ATOM 865 O SER A 56 2.616 -8.440 9.805 1.00 0.00 O ATOM 866 CB SER A 56 3.478 -7.297 12.731 1.00 0.00 C ATOM 867 OG SER A 56 4.475 -7.897 13.539 1.00 0.00 O ATOM 0 H SER A 56 4.205 -5.308 10.266 1.00 0.00 H new ATOM 0 HA SER A 56 4.747 -7.862 11.096 1.00 0.00 H new ATOM 0 HB2 SER A 56 3.204 -6.327 13.146 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.579 -7.913 12.740 1.00 0.00 H new ATOM 0 HG SER A 56 5.171 -7.238 13.742 1.00 0.00 H new ATOM 873 N VAL A 57 2.065 -6.272 10.067 1.00 0.00 N ATOM 874 CA VAL A 57 0.931 -6.324 9.152 1.00 0.00 C ATOM 875 C VAL A 57 1.312 -5.779 7.777 1.00 0.00 C ATOM 876 O VAL A 57 0.445 -5.468 6.960 1.00 0.00 O ATOM 877 CB VAL A 57 -0.260 -5.511 9.698 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.888 -6.217 10.890 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.182 -4.102 10.073 1.00 0.00 C ATOM 0 H VAL A 57 2.223 -5.356 10.487 1.00 0.00 H new ATOM 0 HA VAL A 57 0.641 -7.371 9.059 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.014 -5.434 8.914 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.727 -5.628 11.261 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.243 -7.201 10.584 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.145 -6.328 11.680 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.672 -3.543 10.456 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.955 -4.155 10.840 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.579 -3.599 9.192 1.00 0.00 H new ATOM 889 N TRP A 58 2.617 -5.659 7.530 1.00 0.00 N ATOM 890 CA TRP A 58 3.117 -5.144 6.259 1.00 0.00 C ATOM 891 C TRP A 58 4.642 -5.096 6.265 1.00 0.00 C ATOM 892 O TRP A 58 5.252 -4.669 7.245 1.00 0.00 O ATOM 893 CB TRP A 58 2.553 -3.746 6.000 1.00 0.00 C ATOM 894 CG TRP A 58 2.275 -3.465 4.557 1.00 0.00 C ATOM 895 CD1 TRP A 58 2.610 -2.337 3.867 1.00 0.00 C ATOM 896 CD2 TRP A 58 1.604 -4.321 3.625 1.00 0.00 C ATOM 897 NE1 TRP A 58 2.192 -2.438 2.564 1.00 0.00 N ATOM 898 CE2 TRP A 58 1.570 -3.647 2.389 1.00 0.00 C ATOM 899 CE3 TRP A 58 1.027 -5.592 3.714 1.00 0.00 C ATOM 900 CZ2 TRP A 58 0.984 -4.202 1.254 1.00 0.00 C ATOM 901 CZ3 TRP A 58 0.446 -6.140 2.586 1.00 0.00 C ATOM 902 CH2 TRP A 58 0.429 -5.446 1.370 1.00 0.00 C ATOM 0 H TRP A 58 3.347 -5.913 8.196 1.00 0.00 H new ATOM 0 HA TRP A 58 2.792 -5.813 5.463 1.00 0.00 H new ATOM 0 HB2 TRP A 58 1.631 -3.625 6.568 1.00 0.00 H new ATOM 0 HB3 TRP A 58 3.258 -3.005 6.376 1.00 0.00 H new ATOM 0 HD1 TRP A 58 3.129 -1.487 4.286 1.00 0.00 H new ATOM 0 HE1 TRP A 58 2.323 -1.729 1.843 1.00 0.00 H new ATOM 0 HE3 TRP A 58 1.035 -6.135 4.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.969 -3.668 0.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -0.003 -7.121 2.643 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -0.032 -5.903 0.506 1.00 0.00 H new ATOM 913 N HIS A 59 5.257 -5.539 5.171 1.00 0.00 N ATOM 914 CA HIS A 59 6.714 -5.539 5.069 1.00 0.00 C ATOM 915 C HIS A 59 7.172 -5.811 3.637 1.00 0.00 C ATOM 916 O HIS A 59 7.617 -6.914 3.318 1.00 0.00 O ATOM 917 CB HIS A 59 7.308 -6.586 6.014 1.00 0.00 C ATOM 918 CG HIS A 59 8.730 -6.312 6.392 1.00 0.00 C ATOM 919 ND1 HIS A 59 9.714 -6.027 5.469 1.00 0.00 N ATOM 920 CD2 HIS A 59 9.334 -6.278 7.604 1.00 0.00 C ATOM 921 CE1 HIS A 59 10.861 -5.833 6.095 1.00 0.00 C ATOM 922 NE2 HIS A 59 10.657 -5.979 7.392 1.00 0.00 N ATOM 0 H HIS A 59 4.774 -5.900 4.349 1.00 0.00 H new ATOM 0 HA HIS A 59 7.069 -4.549 5.356 1.00 0.00 H new ATOM 0 HB2 HIS A 59 6.702 -6.632 6.919 1.00 0.00 H new ATOM 0 HB3 HIS A 59 7.249 -7.566 5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.862 -6.454 8.560 1.00 0.00 H new ATOM 0 HE1 HIS A 59 11.805 -5.596 5.626 1.00 0.00 H new ATOM 0 HE2 HIS A 59 11.367 -5.885 8.118 1.00 0.00 H new ATOM 979 N THR A 63 9.852 -0.908 1.988 1.00 0.00 N ATOM 980 CA THR A 63 9.188 -0.777 3.282 1.00 0.00 C ATOM 981 C THR A 63 8.807 0.673 3.580 1.00 0.00 C ATOM 982 O THR A 63 7.680 1.089 3.308 1.00 0.00 O ATOM 983 CB THR A 63 10.072 -1.355 4.397 1.00 0.00 C ATOM 984 OG1 THR A 63 11.138 -0.481 4.717 1.00 0.00 O ATOM 985 CG2 THR A 63 10.675 -2.697 4.043 1.00 0.00 C ATOM 0 HA THR A 63 8.261 -1.350 3.241 1.00 0.00 H new ATOM 0 HB THR A 63 9.403 -1.479 5.249 1.00 0.00 H new ATOM 0 HG1 THR A 63 11.682 -0.876 5.431 1.00 0.00 H new ATOM 0 HG21 THR A 63 11.288 -3.050 4.872 1.00 0.00 H new ATOM 0 HG22 THR A 63 9.878 -3.415 3.850 1.00 0.00 H new ATOM 0 HG23 THR A 63 11.294 -2.594 3.152 1.00 0.00 H new ATOM 993 N VAL A 64 9.736 1.441 4.143 1.00 0.00 N ATOM 994 CA VAL A 64 9.469 2.839 4.475 1.00 0.00 C ATOM 995 C VAL A 64 8.851 3.570 3.284 1.00 0.00 C ATOM 996 O VAL A 64 8.019 4.461 3.455 1.00 0.00 O ATOM 997 CB VAL A 64 10.751 3.568 4.938 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.626 5.078 4.772 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.056 3.219 6.387 1.00 0.00 C ATOM 0 H VAL A 64 10.676 1.122 4.378 1.00 0.00 H new ATOM 0 HA VAL A 64 8.759 2.847 5.302 1.00 0.00 H new ATOM 0 HB VAL A 64 11.575 3.232 4.308 1.00 0.00 H new ATOM 0 HG11 VAL A 64 11.545 5.558 5.107 1.00 0.00 H new ATOM 0 HG12 VAL A 64 10.454 5.316 3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.789 5.441 5.368 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.961 3.738 6.703 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.222 3.526 7.018 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.204 2.143 6.479 1.00 0.00 H new ATOM 1009 N SER A 65 9.253 3.178 2.081 1.00 0.00 N ATOM 1010 CA SER A 65 8.722 3.791 0.873 1.00 0.00 C ATOM 1011 C SER A 65 7.249 3.438 0.712 1.00 0.00 C ATOM 1012 O SER A 65 6.436 4.280 0.327 1.00 0.00 O ATOM 1013 CB SER A 65 9.510 3.331 -0.356 1.00 0.00 C ATOM 1014 OG SER A 65 9.321 4.218 -1.444 1.00 0.00 O ATOM 0 H SER A 65 9.941 2.443 1.918 1.00 0.00 H new ATOM 0 HA SER A 65 8.821 4.873 0.962 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.570 3.272 -0.111 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.192 2.328 -0.641 1.00 0.00 H new ATOM 0 HG SER A 65 9.836 3.903 -2.216 1.00 0.00 H new ATOM 1020 N GLN A 66 6.912 2.193 1.026 1.00 0.00 N ATOM 1021 CA GLN A 66 5.534 1.736 0.931 1.00 0.00 C ATOM 1022 C GLN A 66 4.666 2.476 1.942 1.00 0.00 C ATOM 1023 O GLN A 66 3.489 2.734 1.694 1.00 0.00 O ATOM 1024 CB GLN A 66 5.449 0.229 1.169 1.00 0.00 C ATOM 1025 CG GLN A 66 4.369 -0.456 0.348 1.00 0.00 C ATOM 1026 CD GLN A 66 4.867 -0.904 -1.012 1.00 0.00 C ATOM 1027 OE1 GLN A 66 6.000 -0.618 -1.396 1.00 0.00 O ATOM 1028 NE2 GLN A 66 4.018 -1.611 -1.749 1.00 0.00 N ATOM 0 H GLN A 66 7.572 1.485 1.347 1.00 0.00 H new ATOM 0 HA GLN A 66 5.168 1.948 -0.074 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.413 -0.222 0.935 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.260 0.047 2.227 1.00 0.00 H new ATOM 0 HG2 GLN A 66 3.994 -1.320 0.896 1.00 0.00 H new ATOM 0 HG3 GLN A 66 3.530 0.227 0.217 1.00 0.00 H new ATOM 0 HE21 GLN A 66 3.087 -1.825 -1.391 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.297 -1.940 -2.673 1.00 0.00 H new ATOM 1037 N LEU A 67 5.262 2.819 3.080 1.00 0.00 N ATOM 1038 CA LEU A 67 4.544 3.536 4.126 1.00 0.00 C ATOM 1039 C LEU A 67 4.147 4.918 3.638 1.00 0.00 C ATOM 1040 O LEU A 67 2.984 5.306 3.725 1.00 0.00 O ATOM 1041 CB LEU A 67 5.423 3.650 5.381 1.00 0.00 C ATOM 1042 CG LEU A 67 4.717 4.081 6.676 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.711 5.194 6.419 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.042 2.893 7.344 1.00 0.00 C ATOM 0 H LEU A 67 6.236 2.613 3.300 1.00 0.00 H new ATOM 0 HA LEU A 67 3.639 2.982 4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.895 2.683 5.556 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.222 4.362 5.175 1.00 0.00 H new ATOM 0 HG LEU A 67 5.478 4.471 7.351 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.231 5.474 7.357 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.225 6.060 6.002 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.956 4.846 5.714 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.549 3.222 8.259 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.303 2.466 6.666 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.790 2.138 7.586 1.00 0.00 H new ATOM 1056 N TYR A 68 5.111 5.648 3.106 1.00 0.00 N ATOM 1057 CA TYR A 68 4.847 6.980 2.591 1.00 0.00 C ATOM 1058 C TYR A 68 3.845 6.912 1.447 1.00 0.00 C ATOM 1059 O TYR A 68 3.101 7.860 1.198 1.00 0.00 O ATOM 1060 CB TYR A 68 6.147 7.637 2.119 1.00 0.00 C ATOM 1061 CG TYR A 68 6.912 8.333 3.223 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.868 7.865 4.532 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.680 9.459 2.955 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.568 8.501 5.540 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.383 10.100 3.959 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.324 9.617 5.249 1.00 0.00 C ATOM 1067 OH TYR A 68 9.022 10.251 6.251 1.00 0.00 O ATOM 0 H TYR A 68 6.080 5.343 3.019 1.00 0.00 H new ATOM 0 HA TYR A 68 4.424 7.585 3.392 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.786 6.877 1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.915 8.361 1.338 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.278 6.991 4.764 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.729 9.840 1.946 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.523 8.125 6.552 1.00 0.00 H new ATOM 0 HE2 TYR A 68 8.975 10.975 3.734 1.00 0.00 H new ATOM 0 HH TYR A 68 9.504 11.019 5.879 1.00 0.00 H new ATOM 1077 N ASP A 69 3.840 5.781 0.749 1.00 0.00 N ATOM 1078 CA ASP A 69 2.939 5.583 -0.375 1.00 0.00 C ATOM 1079 C ASP A 69 1.496 5.407 0.069 1.00 0.00 C ATOM 1080 O ASP A 69 0.596 6.062 -0.458 1.00 0.00 O ATOM 1081 CB ASP A 69 3.380 4.369 -1.191 1.00 0.00 C ATOM 1082 CG ASP A 69 4.615 4.648 -2.024 1.00 0.00 C ATOM 1083 OD1 ASP A 69 4.805 5.812 -2.435 1.00 0.00 O ATOM 1084 OD2 ASP A 69 5.395 3.701 -2.266 1.00 0.00 O ATOM 0 H ASP A 69 4.451 4.988 0.944 1.00 0.00 H new ATOM 0 HA ASP A 69 2.987 6.481 -0.991 1.00 0.00 H new ATOM 0 HB2 ASP A 69 3.580 3.536 -0.517 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.566 4.060 -1.846 1.00 0.00 H new ATOM 1089 N HIS A 70 1.265 4.521 1.029 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.091 4.290 1.502 1.00 0.00 C ATOM 1091 C HIS A 70 -0.515 5.356 2.504 1.00 0.00 C ATOM 1092 O HIS A 70 -1.706 5.525 2.772 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.262 2.878 2.072 1.00 0.00 C ATOM 1094 CG HIS A 70 0.614 2.550 3.233 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.403 1.422 3.269 1.00 0.00 N ATOM 1096 CD2 HIS A 70 0.794 3.174 4.418 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.030 1.363 4.424 1.00 0.00 C ATOM 1098 NE2 HIS A 70 1.678 2.414 5.141 1.00 0.00 N ATOM 0 H HIS A 70 1.984 3.961 1.487 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.754 4.367 0.640 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -1.301 2.749 2.374 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.069 2.157 1.277 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.488 0.738 2.517 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.330 4.096 4.736 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.715 0.588 4.733 1.00 0.00 H new ATOM 1107 N TRP A 71 0.450 6.105 3.024 1.00 0.00 N ATOM 1108 CA TRP A 71 0.145 7.179 3.955 1.00 0.00 C ATOM 1109 C TRP A 71 -0.161 8.452 3.178 1.00 0.00 C ATOM 1110 O TRP A 71 -1.001 9.255 3.588 1.00 0.00 O ATOM 1111 CB TRP A 71 1.301 7.415 4.929 1.00 0.00 C ATOM 1112 CG TRP A 71 0.847 7.749 6.317 1.00 0.00 C ATOM 1113 CD1 TRP A 71 0.841 6.918 7.400 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.326 9.005 6.773 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.350 7.577 8.500 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.028 8.860 8.141 1.00 0.00 C ATOM 1117 CE3 TRP A 71 0.087 10.236 6.158 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -0.499 9.901 8.902 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -0.436 11.268 6.914 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -0.723 11.094 8.273 1.00 0.00 C ATOM 0 H TRP A 71 1.442 5.988 2.818 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.727 6.892 4.542 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.926 6.523 4.963 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.924 8.226 4.553 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.174 5.891 7.393 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.242 7.177 9.432 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.307 10.379 5.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -0.722 9.770 9.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -0.626 12.224 6.449 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -1.130 11.920 8.837 1.00 0.00 H new ATOM 1131 N ARG A 72 0.509 8.622 2.035 1.00 0.00 N ATOM 1132 CA ARG A 72 0.284 9.789 1.195 1.00 0.00 C ATOM 1133 C ARG A 72 -1.005 9.621 0.400 1.00 0.00 C ATOM 1134 O ARG A 72 -1.704 10.593 0.111 1.00 0.00 O ATOM 1135 CB ARG A 72 1.462 10.006 0.243 1.00 0.00 C ATOM 1136 CG ARG A 72 1.443 11.360 -0.447 1.00 0.00 C ATOM 1137 CD ARG A 72 1.986 11.276 -1.866 1.00 0.00 C ATOM 1138 NE ARG A 72 0.944 11.496 -2.866 1.00 0.00 N ATOM 1139 CZ ARG A 72 0.288 12.644 -3.013 1.00 0.00 C ATOM 1140 NH1 ARG A 72 0.566 13.681 -2.232 1.00 0.00 N ATOM 1141 NH2 ARG A 72 -0.647 12.757 -3.946 1.00 0.00 N ATOM 0 H ARG A 72 1.206 7.969 1.677 1.00 0.00 H new ATOM 0 HA ARG A 72 0.195 10.664 1.839 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.393 9.904 0.801 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.457 9.221 -0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.423 11.743 -0.470 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.037 12.070 0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.775 12.016 -1.996 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.438 10.297 -2.023 1.00 0.00 H new ATOM 0 HE ARG A 72 0.705 10.724 -3.488 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.286 13.600 -1.514 1.00 0.00 H new ATOM 0 HH12 ARG A 72 0.059 14.558 -2.350 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -0.863 11.964 -4.550 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -1.151 13.637 -4.059 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.318 8.373 0.061 1.00 0.00 N ATOM 1156 CA GLY A 73 -2.525 8.087 -0.685 1.00 0.00 C ATOM 1157 C GLY A 73 -3.757 8.088 0.198 1.00 0.00 C ATOM 1158 O GLY A 73 -4.809 8.595 -0.190 1.00 0.00 O ATOM 0 H GLY A 73 -0.754 7.555 0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -2.646 8.828 -1.475 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -2.429 7.116 -1.170 1.00 0.00 H new ATOM 1162 N THR A 74 -3.623 7.523 1.398 1.00 0.00 N ATOM 1163 CA THR A 74 -4.734 7.468 2.338 1.00 0.00 C ATOM 1164 C THR A 74 -5.095 8.866 2.829 1.00 0.00 C ATOM 1165 O THR A 74 -6.271 9.212 2.937 1.00 0.00 O ATOM 1166 CB THR A 74 -4.384 6.567 3.526 1.00 0.00 C ATOM 1167 OG1 THR A 74 -4.136 5.242 3.090 1.00 0.00 O ATOM 1168 CG2 THR A 74 -5.474 6.505 4.574 1.00 0.00 C ATOM 0 H THR A 74 -2.759 7.100 1.738 1.00 0.00 H new ATOM 0 HA THR A 74 -5.597 7.049 1.821 1.00 0.00 H new ATOM 0 HB THR A 74 -3.496 7.012 3.975 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.217 4.989 3.319 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.160 5.850 5.387 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.660 7.505 4.965 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.388 6.115 4.126 1.00 0.00 H new ATOM 1176 N LEU A 75 -4.075 9.671 3.124 1.00 0.00 N ATOM 1177 CA LEU A 75 -4.293 11.032 3.601 1.00 0.00 C ATOM 1178 C LEU A 75 -5.123 11.834 2.601 1.00 0.00 C ATOM 1179 O LEU A 75 -5.959 12.650 2.988 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.955 11.732 3.846 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.996 12.870 4.867 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -4.007 13.926 4.447 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -3.330 12.331 6.250 1.00 0.00 C ATOM 0 H LEU A 75 -3.094 9.404 3.041 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.843 10.975 4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.230 10.990 4.181 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.591 12.128 2.898 1.00 0.00 H new ATOM 0 HG LEU A 75 -2.011 13.334 4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -4.023 14.728 5.185 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -3.726 14.332 3.475 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -4.997 13.475 4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -3.355 13.154 6.965 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -4.304 11.842 6.225 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -2.570 11.610 6.553 1.00 0.00 H new