USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 339 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 29 ASN : amide:sc= -0.634 X(o=-1.4,f=-1.6) USER MOD Set 1.2: A 30 SER OG : rot -170:sc= -0.667 USER MOD Set 1.3: A 31 GLN : amide:sc= -0.0534 X(o=-1.4,f=-1.2) USER MOD Set 1.4: A 44 HIS : no HD1:sc= 0 X(o=-1.4,f=-1.2) USER MOD Single : A 39 LYS NZ :NH3+ 164:sc= -0.0903 (180deg=-0.483) USER MOD Single : A 45 ASN : amide:sc= -0.333 X(o=-0.33,f=-0.026) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 TYR OH : rot 87:sc= 0.97 USER MOD Single : A 53 LYS NZ :NH3+ -138:sc= -0.822 (180deg=-3.07!) USER MOD Single : A 54 THR OG1 : rot 149:sc= -1.01 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot -30:sc= -0.235 USER MOD Single : A 63 LYS NZ :NH3+ -161:sc= -0.02 (180deg=-0.336) USER MOD ----------------------------------------------------------------- ATOM 355 N ALA A 23 49.578 -15.933 25.428 1.00 0.00 N ATOM 356 CA ALA A 23 49.263 -17.129 26.233 1.00 0.00 C ATOM 357 C ALA A 23 50.259 -17.252 27.395 1.00 0.00 C ATOM 358 O ALA A 23 49.869 -17.206 28.562 1.00 0.00 O ATOM 359 CB ALA A 23 49.298 -18.388 25.359 1.00 0.00 C ATOM 0 HA ALA A 23 48.257 -17.026 26.641 1.00 0.00 H new ATOM 0 HB1 ALA A 23 49.063 -19.261 25.969 1.00 0.00 H new ATOM 0 HB2 ALA A 23 48.563 -18.296 24.559 1.00 0.00 H new ATOM 0 HB3 ALA A 23 50.292 -18.504 24.927 1.00 0.00 H new ATOM 365 N ALA A 24 51.551 -17.382 27.041 1.00 0.00 N ATOM 366 CA ALA A 24 52.642 -17.530 28.015 1.00 0.00 C ATOM 367 C ALA A 24 53.992 -17.271 27.339 1.00 0.00 C ATOM 368 O ALA A 24 54.171 -17.556 26.150 1.00 0.00 O ATOM 369 CB ALA A 24 52.626 -18.931 28.659 1.00 0.00 C ATOM 0 H ALA A 24 51.865 -17.387 26.071 1.00 0.00 H new ATOM 0 HA ALA A 24 52.494 -16.794 28.805 1.00 0.00 H new ATOM 0 HB1 ALA A 24 53.444 -19.012 29.375 1.00 0.00 H new ATOM 0 HB2 ALA A 24 51.677 -19.084 29.173 1.00 0.00 H new ATOM 0 HB3 ALA A 24 52.746 -19.689 27.885 1.00 0.00 H new ATOM 375 N GLU A 25 54.952 -16.754 28.122 1.00 0.00 N ATOM 376 CA GLU A 25 56.320 -16.439 27.654 1.00 0.00 C ATOM 377 C GLU A 25 57.321 -17.541 28.063 1.00 0.00 C ATOM 378 O GLU A 25 58.528 -17.279 28.203 1.00 0.00 O ATOM 379 CB GLU A 25 56.747 -15.061 28.222 1.00 0.00 C ATOM 380 CG GLU A 25 55.879 -13.883 27.755 1.00 0.00 C ATOM 381 CD GLU A 25 56.505 -12.523 28.089 1.00 0.00 C ATOM 382 OE1 GLU A 25 57.399 -12.072 27.328 1.00 0.00 O ATOM 383 OE2 GLU A 25 56.133 -11.906 29.115 1.00 0.00 O ATOM 0 H GLU A 25 54.804 -16.539 29.108 1.00 0.00 H new ATOM 0 HA GLU A 25 56.321 -16.395 26.565 1.00 0.00 H new ATOM 0 HB2 GLU A 25 56.720 -15.107 29.311 1.00 0.00 H new ATOM 0 HB3 GLU A 25 57.781 -14.869 27.937 1.00 0.00 H new ATOM 0 HG2 GLU A 25 55.725 -13.954 26.678 1.00 0.00 H new ATOM 0 HG3 GLU A 25 54.897 -13.952 28.223 1.00 0.00 H new ATOM 390 N ARG A 26 56.815 -18.782 28.196 1.00 0.00 N ATOM 391 CA ARG A 26 57.611 -19.942 28.636 1.00 0.00 C ATOM 392 C ARG A 26 58.433 -20.534 27.460 1.00 0.00 C ATOM 393 O ARG A 26 57.930 -21.370 26.704 1.00 0.00 O ATOM 394 CB ARG A 26 56.667 -21.016 29.265 1.00 0.00 C ATOM 395 CG ARG A 26 57.366 -22.313 29.756 1.00 0.00 C ATOM 396 CD ARG A 26 58.359 -22.077 30.899 1.00 0.00 C ATOM 397 NE ARG A 26 57.692 -21.625 32.130 1.00 0.00 N ATOM 398 CZ ARG A 26 58.267 -20.913 33.109 1.00 0.00 C ATOM 399 NH1 ARG A 26 59.504 -20.450 32.994 1.00 0.00 N ATOM 400 NH2 ARG A 26 57.588 -20.652 34.207 1.00 0.00 N ATOM 0 H ARG A 26 55.840 -19.008 28.001 1.00 0.00 H new ATOM 0 HA ARG A 26 58.323 -19.615 29.393 1.00 0.00 H new ATOM 0 HB2 ARG A 26 56.142 -20.565 30.107 1.00 0.00 H new ATOM 0 HB3 ARG A 26 55.912 -21.288 28.528 1.00 0.00 H new ATOM 0 HG2 ARG A 26 56.607 -23.023 30.085 1.00 0.00 H new ATOM 0 HG3 ARG A 26 57.891 -22.773 28.919 1.00 0.00 H new ATOM 0 HD2 ARG A 26 58.904 -22.999 31.101 1.00 0.00 H new ATOM 0 HD3 ARG A 26 59.094 -21.333 30.592 1.00 0.00 H new ATOM 0 HE ARG A 26 56.710 -21.874 32.248 1.00 0.00 H new ATOM 0 HH11 ARG A 26 60.040 -20.633 32.146 1.00 0.00 H new ATOM 0 HH12 ARG A 26 59.919 -19.911 33.754 1.00 0.00 H new ATOM 0 HH21 ARG A 26 56.631 -20.991 34.308 1.00 0.00 H new ATOM 0 HH22 ARG A 26 58.019 -20.111 34.957 1.00 0.00 H new ATOM 414 N ARG A 27 59.695 -20.073 27.299 1.00 0.00 N ATOM 415 CA ARG A 27 60.640 -20.634 26.300 1.00 0.00 C ATOM 416 C ARG A 27 61.150 -22.006 26.798 1.00 0.00 C ATOM 417 O ARG A 27 61.939 -22.071 27.749 1.00 0.00 O ATOM 418 CB ARG A 27 61.868 -19.701 26.042 1.00 0.00 C ATOM 419 CG ARG A 27 61.617 -18.421 25.209 1.00 0.00 C ATOM 420 CD ARG A 27 60.901 -17.292 25.972 1.00 0.00 C ATOM 421 NE ARG A 27 61.046 -16.006 25.253 1.00 0.00 N ATOM 422 CZ ARG A 27 60.284 -14.912 25.419 1.00 0.00 C ATOM 423 NH1 ARG A 27 59.245 -14.916 26.239 1.00 0.00 N ATOM 424 NH2 ARG A 27 60.568 -13.810 24.743 1.00 0.00 N ATOM 0 H ARG A 27 60.086 -19.309 27.851 1.00 0.00 H new ATOM 0 HA ARG A 27 60.097 -20.733 25.360 1.00 0.00 H new ATOM 0 HB2 ARG A 27 62.275 -19.402 27.008 1.00 0.00 H new ATOM 0 HB3 ARG A 27 62.638 -20.286 25.539 1.00 0.00 H new ATOM 0 HG2 ARG A 27 62.574 -18.046 24.845 1.00 0.00 H new ATOM 0 HG3 ARG A 27 61.024 -18.683 24.333 1.00 0.00 H new ATOM 0 HD2 ARG A 27 59.844 -17.535 26.085 1.00 0.00 H new ATOM 0 HD3 ARG A 27 61.317 -17.203 26.976 1.00 0.00 H new ATOM 0 HE ARG A 27 61.797 -15.945 24.565 1.00 0.00 H new ATOM 0 HH11 ARG A 27 59.010 -15.761 26.760 1.00 0.00 H new ATOM 0 HH12 ARG A 27 58.680 -14.074 26.350 1.00 0.00 H new ATOM 0 HH21 ARG A 27 61.361 -13.795 24.101 1.00 0.00 H new ATOM 0 HH22 ARG A 27 59.994 -12.975 24.864 1.00 0.00 H new ATOM 438 N VAL A 28 60.664 -23.084 26.167 1.00 0.00 N ATOM 439 CA VAL A 28 61.064 -24.478 26.450 1.00 0.00 C ATOM 440 C VAL A 28 61.169 -25.254 25.133 1.00 0.00 C ATOM 441 O VAL A 28 60.382 -25.015 24.221 1.00 0.00 O ATOM 442 CB VAL A 28 60.032 -25.206 27.403 1.00 0.00 C ATOM 443 CG1 VAL A 28 60.129 -24.677 28.847 1.00 0.00 C ATOM 444 CG2 VAL A 28 58.586 -25.075 26.860 1.00 0.00 C ATOM 0 H VAL A 28 59.965 -23.014 25.427 1.00 0.00 H new ATOM 0 HA VAL A 28 62.029 -24.452 26.957 1.00 0.00 H new ATOM 0 HB VAL A 28 60.291 -26.265 27.422 1.00 0.00 H new ATOM 0 HG11 VAL A 28 59.406 -25.198 29.475 1.00 0.00 H new ATOM 0 HG12 VAL A 28 61.134 -24.849 29.231 1.00 0.00 H new ATOM 0 HG13 VAL A 28 59.915 -23.608 28.858 1.00 0.00 H new ATOM 0 HG21 VAL A 28 57.897 -25.584 27.534 1.00 0.00 H new ATOM 0 HG22 VAL A 28 58.316 -24.021 26.794 1.00 0.00 H new ATOM 0 HG23 VAL A 28 58.527 -25.528 25.870 1.00 0.00 H new ATOM 454 N ASN A 29 62.121 -26.204 25.068 1.00 0.00 N ATOM 455 CA ASN A 29 62.378 -27.029 23.861 1.00 0.00 C ATOM 456 C ASN A 29 61.134 -27.865 23.475 1.00 0.00 C ATOM 457 O ASN A 29 60.234 -28.054 24.304 1.00 0.00 O ATOM 458 CB ASN A 29 63.620 -27.938 24.103 1.00 0.00 C ATOM 459 CG ASN A 29 64.095 -28.736 22.868 1.00 0.00 C ATOM 460 OD1 ASN A 29 63.920 -28.327 21.722 1.00 0.00 O ATOM 461 ND2 ASN A 29 64.714 -29.885 23.095 1.00 0.00 N ATOM 0 H ASN A 29 62.737 -26.425 25.850 1.00 0.00 H new ATOM 0 HA ASN A 29 62.588 -26.366 23.022 1.00 0.00 H new ATOM 0 HB2 ASN A 29 64.444 -27.316 24.454 1.00 0.00 H new ATOM 0 HB3 ASN A 29 63.387 -28.640 24.903 1.00 0.00 H new ATOM 0 HD21 ASN A 29 65.054 -30.445 22.313 1.00 0.00 H new ATOM 0 HD22 ASN A 29 64.851 -30.210 24.052 1.00 0.00 H new ATOM 468 N SER A 30 61.087 -28.318 22.199 1.00 0.00 N ATOM 469 CA SER A 30 60.035 -29.232 21.660 1.00 0.00 C ATOM 470 C SER A 30 59.653 -30.404 22.596 1.00 0.00 C ATOM 471 O SER A 30 58.505 -30.874 22.560 1.00 0.00 O ATOM 472 CB SER A 30 60.470 -29.796 20.287 1.00 0.00 C ATOM 473 OG SER A 30 60.487 -28.775 19.320 1.00 0.00 O ATOM 0 H SER A 30 61.785 -28.059 21.501 1.00 0.00 H new ATOM 0 HA SER A 30 59.142 -28.615 21.566 1.00 0.00 H new ATOM 0 HB2 SER A 30 61.460 -30.245 20.368 1.00 0.00 H new ATOM 0 HB3 SER A 30 59.786 -30.586 19.978 1.00 0.00 H new ATOM 0 HG SER A 30 60.608 -29.169 18.431 1.00 0.00 H new ATOM 479 N GLN A 31 60.616 -30.882 23.415 1.00 0.00 N ATOM 480 CA GLN A 31 60.372 -31.949 24.410 1.00 0.00 C ATOM 481 C GLN A 31 59.214 -31.569 25.365 1.00 0.00 C ATOM 482 O GLN A 31 58.335 -32.388 25.676 1.00 0.00 O ATOM 483 CB GLN A 31 61.653 -32.241 25.233 1.00 0.00 C ATOM 484 CG GLN A 31 62.890 -32.609 24.394 1.00 0.00 C ATOM 485 CD GLN A 31 64.038 -33.180 25.232 1.00 0.00 C ATOM 486 OE1 GLN A 31 64.145 -34.396 25.410 1.00 0.00 O ATOM 487 NE2 GLN A 31 64.877 -32.315 25.774 1.00 0.00 N ATOM 0 H GLN A 31 61.578 -30.542 23.405 1.00 0.00 H new ATOM 0 HA GLN A 31 60.091 -32.848 23.861 1.00 0.00 H new ATOM 0 HB2 GLN A 31 61.888 -31.364 25.836 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.445 -33.057 25.925 1.00 0.00 H new ATOM 0 HG2 GLN A 31 62.604 -33.339 23.637 1.00 0.00 H new ATOM 0 HG3 GLN A 31 63.240 -31.722 23.866 1.00 0.00 H new ATOM 0 HE21 GLN A 31 64.759 -31.316 25.606 1.00 0.00 H new ATOM 0 HE22 GLN A 31 65.643 -32.646 26.361 1.00 0.00 H new ATOM 496 N ALA A 32 59.229 -30.300 25.794 1.00 0.00 N ATOM 497 CA ALA A 32 58.222 -29.710 26.688 1.00 0.00 C ATOM 498 C ALA A 32 57.235 -28.818 25.894 1.00 0.00 C ATOM 499 O ALA A 32 56.762 -27.800 26.416 1.00 0.00 O ATOM 500 CB ALA A 32 58.957 -28.925 27.797 1.00 0.00 C ATOM 0 H ALA A 32 59.958 -29.640 25.523 1.00 0.00 H new ATOM 0 HA ALA A 32 57.621 -30.493 27.150 1.00 0.00 H new ATOM 0 HB1 ALA A 32 58.227 -28.479 28.472 1.00 0.00 H new ATOM 0 HB2 ALA A 32 59.601 -29.603 28.357 1.00 0.00 H new ATOM 0 HB3 ALA A 32 59.562 -28.139 27.346 1.00 0.00 H new ATOM 506 N LEU A 33 56.874 -29.254 24.648 1.00 0.00 N ATOM 507 CA LEU A 33 55.968 -28.499 23.732 1.00 0.00 C ATOM 508 C LEU A 33 54.604 -28.121 24.353 1.00 0.00 C ATOM 509 O LEU A 33 53.933 -27.213 23.852 1.00 0.00 O ATOM 510 CB LEU A 33 55.711 -29.273 22.398 1.00 0.00 C ATOM 511 CG LEU A 33 54.765 -30.533 22.461 1.00 0.00 C ATOM 512 CD1 LEU A 33 54.243 -30.923 21.059 1.00 0.00 C ATOM 513 CD2 LEU A 33 55.450 -31.736 23.149 1.00 0.00 C ATOM 0 H LEU A 33 57.203 -30.136 24.255 1.00 0.00 H new ATOM 0 HA LEU A 33 56.507 -27.573 23.534 1.00 0.00 H new ATOM 0 HB2 LEU A 33 55.290 -28.572 21.677 1.00 0.00 H new ATOM 0 HB3 LEU A 33 56.675 -29.595 22.004 1.00 0.00 H new ATOM 0 HG LEU A 33 53.907 -30.252 23.071 1.00 0.00 H new ATOM 0 HD11 LEU A 33 53.595 -31.795 21.142 1.00 0.00 H new ATOM 0 HD12 LEU A 33 53.680 -30.091 20.636 1.00 0.00 H new ATOM 0 HD13 LEU A 33 55.086 -31.158 20.409 1.00 0.00 H new ATOM 0 HD21 LEU A 33 54.763 -32.582 23.171 1.00 0.00 H new ATOM 0 HD22 LEU A 33 56.347 -32.011 22.593 1.00 0.00 H new ATOM 0 HD23 LEU A 33 55.724 -31.465 24.169 1.00 0.00 H new ATOM 525 N LEU A 34 54.167 -28.847 25.396 1.00 0.00 N ATOM 526 CA LEU A 34 52.935 -28.520 26.144 1.00 0.00 C ATOM 527 C LEU A 34 53.208 -28.615 27.648 1.00 0.00 C ATOM 528 O LEU A 34 52.929 -27.678 28.414 1.00 0.00 O ATOM 529 CB LEU A 34 51.774 -29.476 25.720 1.00 0.00 C ATOM 530 CG LEU A 34 51.292 -29.368 24.229 1.00 0.00 C ATOM 531 CD1 LEU A 34 50.257 -30.462 23.866 1.00 0.00 C ATOM 532 CD2 LEU A 34 50.736 -27.951 23.931 1.00 0.00 C ATOM 0 H LEU A 34 54.653 -29.673 25.745 1.00 0.00 H new ATOM 0 HA LEU A 34 52.629 -27.500 25.911 1.00 0.00 H new ATOM 0 HB2 LEU A 34 52.092 -30.502 25.903 1.00 0.00 H new ATOM 0 HB3 LEU A 34 50.920 -29.286 26.370 1.00 0.00 H new ATOM 0 HG LEU A 34 52.163 -29.536 23.596 1.00 0.00 H new ATOM 0 HD11 LEU A 34 49.954 -30.346 22.825 1.00 0.00 H new ATOM 0 HD12 LEU A 34 50.704 -31.446 24.006 1.00 0.00 H new ATOM 0 HD13 LEU A 34 49.384 -30.365 24.511 1.00 0.00 H new ATOM 0 HD21 LEU A 34 50.408 -27.900 22.893 1.00 0.00 H new ATOM 0 HD22 LEU A 34 49.891 -27.746 24.589 1.00 0.00 H new ATOM 0 HD23 LEU A 34 51.517 -27.210 24.102 1.00 0.00 H new ATOM 544 N GLY A 35 53.757 -29.773 28.057 1.00 0.00 N ATOM 545 CA GLY A 35 53.984 -30.086 29.465 1.00 0.00 C ATOM 546 C GLY A 35 52.676 -30.344 30.213 1.00 0.00 C ATOM 547 O GLY A 35 51.696 -30.773 29.583 1.00 0.00 O ATOM 0 H GLY A 35 54.052 -30.511 27.417 1.00 0.00 H new ATOM 0 HA2 GLY A 35 54.625 -30.964 29.542 1.00 0.00 H new ATOM 0 HA3 GLY A 35 54.516 -29.261 29.939 1.00 0.00 H new ATOM 551 N PRO A 36 52.614 -30.088 31.557 1.00 0.00 N ATOM 552 CA PRO A 36 51.341 -30.101 32.321 1.00 0.00 C ATOM 553 C PRO A 36 50.601 -28.737 32.282 1.00 0.00 C ATOM 554 O PRO A 36 49.553 -28.584 32.925 1.00 0.00 O ATOM 555 CB PRO A 36 51.837 -30.448 33.743 1.00 0.00 C ATOM 556 CG PRO A 36 53.160 -29.741 33.849 1.00 0.00 C ATOM 557 CD PRO A 36 53.780 -29.802 32.455 1.00 0.00 C ATOM 0 HA PRO A 36 50.604 -30.797 31.921 1.00 0.00 H new ATOM 0 HB2 PRO A 36 51.138 -30.103 34.505 1.00 0.00 H new ATOM 0 HB3 PRO A 36 51.948 -31.524 33.876 1.00 0.00 H new ATOM 0 HG2 PRO A 36 53.026 -28.709 34.172 1.00 0.00 H new ATOM 0 HG3 PRO A 36 53.803 -30.224 34.584 1.00 0.00 H new ATOM 0 HD2 PRO A 36 54.266 -28.863 32.192 1.00 0.00 H new ATOM 0 HD3 PRO A 36 54.538 -30.583 32.388 1.00 0.00 H new ATOM 565 N ASP A 37 51.150 -27.768 31.516 1.00 0.00 N ATOM 566 CA ASP A 37 50.612 -26.402 31.422 1.00 0.00 C ATOM 567 C ASP A 37 49.603 -26.314 30.255 1.00 0.00 C ATOM 568 O ASP A 37 48.440 -25.935 30.443 1.00 0.00 O ATOM 569 CB ASP A 37 51.766 -25.393 31.209 1.00 0.00 C ATOM 570 CG ASP A 37 51.299 -23.927 31.283 1.00 0.00 C ATOM 571 OD1 ASP A 37 50.829 -23.392 30.262 1.00 0.00 O ATOM 572 OD2 ASP A 37 51.388 -23.306 32.370 1.00 0.00 O ATOM 0 H ASP A 37 51.982 -27.917 30.945 1.00 0.00 H new ATOM 0 HA ASP A 37 50.098 -26.156 32.351 1.00 0.00 H new ATOM 0 HB2 ASP A 37 52.535 -25.563 31.963 1.00 0.00 H new ATOM 0 HB3 ASP A 37 52.226 -25.574 30.238 1.00 0.00 H new ATOM 577 N GLY A 38 50.087 -26.645 29.031 1.00 0.00 N ATOM 578 CA GLY A 38 49.254 -26.644 27.818 1.00 0.00 C ATOM 579 C GLY A 38 49.541 -25.476 26.874 1.00 0.00 C ATOM 580 O GLY A 38 49.248 -25.577 25.681 1.00 0.00 O ATOM 0 H GLY A 38 51.056 -26.916 28.866 1.00 0.00 H new ATOM 0 HA2 GLY A 38 49.409 -27.580 27.281 1.00 0.00 H new ATOM 0 HA3 GLY A 38 48.204 -26.614 28.109 1.00 0.00 H new ATOM 584 N LYS A 39 50.112 -24.360 27.383 1.00 0.00 N ATOM 585 CA LYS A 39 50.380 -23.155 26.548 1.00 0.00 C ATOM 586 C LYS A 39 51.805 -22.613 26.788 1.00 0.00 C ATOM 587 O LYS A 39 52.087 -21.973 27.801 1.00 0.00 O ATOM 588 CB LYS A 39 49.276 -22.065 26.788 1.00 0.00 C ATOM 589 CG LYS A 39 49.210 -21.434 28.200 1.00 0.00 C ATOM 590 CD LYS A 39 47.895 -20.674 28.473 1.00 0.00 C ATOM 591 CE LYS A 39 46.691 -21.621 28.550 1.00 0.00 C ATOM 592 NZ LYS A 39 46.902 -22.704 29.555 1.00 0.00 N ATOM 0 H LYS A 39 50.396 -24.264 28.358 1.00 0.00 H new ATOM 0 HA LYS A 39 50.331 -23.442 25.497 1.00 0.00 H new ATOM 0 HB2 LYS A 39 49.428 -21.264 26.065 1.00 0.00 H new ATOM 0 HB3 LYS A 39 48.306 -22.511 26.570 1.00 0.00 H new ATOM 0 HG2 LYS A 39 49.328 -22.220 28.946 1.00 0.00 H new ATOM 0 HG3 LYS A 39 50.049 -20.749 28.323 1.00 0.00 H new ATOM 0 HD2 LYS A 39 47.983 -20.122 29.409 1.00 0.00 H new ATOM 0 HD3 LYS A 39 47.730 -19.940 27.684 1.00 0.00 H new ATOM 0 HE2 LYS A 39 45.798 -21.053 28.810 1.00 0.00 H new ATOM 0 HE3 LYS A 39 46.513 -22.064 27.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 45.991 -23.153 29.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 47.554 -23.416 29.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 47.309 -22.299 30.422 1.00 0.00 H new ATOM 606 N VAL A 40 52.734 -22.920 25.859 1.00 0.00 N ATOM 607 CA VAL A 40 54.159 -22.530 25.987 1.00 0.00 C ATOM 608 C VAL A 40 54.754 -22.124 24.624 1.00 0.00 C ATOM 609 O VAL A 40 54.145 -22.344 23.567 1.00 0.00 O ATOM 610 CB VAL A 40 55.032 -23.697 26.613 1.00 0.00 C ATOM 611 CG1 VAL A 40 54.562 -24.105 28.031 1.00 0.00 C ATOM 612 CG2 VAL A 40 55.094 -24.925 25.679 1.00 0.00 C ATOM 0 H VAL A 40 52.524 -23.440 25.007 1.00 0.00 H new ATOM 0 HA VAL A 40 54.188 -21.672 26.659 1.00 0.00 H new ATOM 0 HB VAL A 40 56.040 -23.297 26.717 1.00 0.00 H new ATOM 0 HG11 VAL A 40 55.197 -24.907 28.408 1.00 0.00 H new ATOM 0 HG12 VAL A 40 54.629 -23.245 28.698 1.00 0.00 H new ATOM 0 HG13 VAL A 40 53.529 -24.450 27.987 1.00 0.00 H new ATOM 0 HG21 VAL A 40 55.701 -25.704 26.141 1.00 0.00 H new ATOM 0 HG22 VAL A 40 54.086 -25.304 25.508 1.00 0.00 H new ATOM 0 HG23 VAL A 40 55.539 -24.636 24.727 1.00 0.00 H new ATOM 622 N ILE A 41 55.949 -21.518 24.676 1.00 0.00 N ATOM 623 CA ILE A 41 56.758 -21.172 23.499 1.00 0.00 C ATOM 624 C ILE A 41 57.741 -22.333 23.208 1.00 0.00 C ATOM 625 O ILE A 41 58.658 -22.594 23.992 1.00 0.00 O ATOM 626 CB ILE A 41 57.551 -19.837 23.753 1.00 0.00 C ATOM 627 CG1 ILE A 41 56.578 -18.636 23.992 1.00 0.00 C ATOM 628 CG2 ILE A 41 58.539 -19.545 22.605 1.00 0.00 C ATOM 629 CD1 ILE A 41 57.271 -17.302 24.217 1.00 0.00 C ATOM 0 H ILE A 41 56.389 -21.249 25.556 1.00 0.00 H new ATOM 0 HA ILE A 41 56.105 -21.020 22.639 1.00 0.00 H new ATOM 0 HB ILE A 41 58.138 -19.968 24.662 1.00 0.00 H new ATOM 0 HG12 ILE A 41 55.913 -18.546 23.133 1.00 0.00 H new ATOM 0 HG13 ILE A 41 55.953 -18.857 24.857 1.00 0.00 H new ATOM 0 HG21 ILE A 41 59.071 -18.616 22.810 1.00 0.00 H new ATOM 0 HG22 ILE A 41 59.255 -20.363 22.524 1.00 0.00 H new ATOM 0 HG23 ILE A 41 57.990 -19.449 21.668 1.00 0.00 H new ATOM 0 HD11 ILE A 41 56.523 -16.525 24.374 1.00 0.00 H new ATOM 0 HD12 ILE A 41 57.914 -17.369 25.095 1.00 0.00 H new ATOM 0 HD13 ILE A 41 57.874 -17.053 23.344 1.00 0.00 H new ATOM 641 N ILE A 42 57.519 -23.032 22.088 1.00 0.00 N ATOM 642 CA ILE A 42 58.337 -24.165 21.650 1.00 0.00 C ATOM 643 C ILE A 42 59.606 -23.649 20.959 1.00 0.00 C ATOM 644 O ILE A 42 59.544 -23.067 19.873 1.00 0.00 O ATOM 645 CB ILE A 42 57.550 -25.130 20.672 1.00 0.00 C ATOM 646 CG1 ILE A 42 56.335 -25.829 21.359 1.00 0.00 C ATOM 647 CG2 ILE A 42 58.488 -26.206 20.071 1.00 0.00 C ATOM 648 CD1 ILE A 42 55.254 -24.926 21.901 1.00 0.00 C ATOM 0 H ILE A 42 56.751 -22.820 21.451 1.00 0.00 H new ATOM 0 HA ILE A 42 58.600 -24.742 22.536 1.00 0.00 H new ATOM 0 HB ILE A 42 57.164 -24.495 19.874 1.00 0.00 H new ATOM 0 HG12 ILE A 42 55.881 -26.509 20.638 1.00 0.00 H new ATOM 0 HG13 ILE A 42 56.712 -26.439 22.180 1.00 0.00 H new ATOM 0 HG21 ILE A 42 57.919 -26.853 19.404 1.00 0.00 H new ATOM 0 HG22 ILE A 42 59.287 -25.720 19.511 1.00 0.00 H new ATOM 0 HG23 ILE A 42 58.919 -26.803 20.875 1.00 0.00 H new ATOM 0 HD11 ILE A 42 54.467 -25.531 22.353 1.00 0.00 H new ATOM 0 HD12 ILE A 42 55.678 -24.262 22.654 1.00 0.00 H new ATOM 0 HD13 ILE A 42 54.834 -24.333 21.089 1.00 0.00 H new ATOM 660 N ASP A 43 60.729 -23.865 21.621 1.00 0.00 N ATOM 661 CA ASP A 43 62.066 -23.576 21.113 1.00 0.00 C ATOM 662 C ASP A 43 62.566 -24.820 20.362 1.00 0.00 C ATOM 663 O ASP A 43 62.598 -25.917 20.938 1.00 0.00 O ATOM 664 CB ASP A 43 63.000 -23.234 22.305 1.00 0.00 C ATOM 665 CG ASP A 43 64.424 -22.835 21.887 1.00 0.00 C ATOM 666 OD1 ASP A 43 64.668 -21.635 21.647 1.00 0.00 O ATOM 667 OD2 ASP A 43 65.310 -23.715 21.793 1.00 0.00 O ATOM 0 H ASP A 43 60.739 -24.261 22.561 1.00 0.00 H new ATOM 0 HA ASP A 43 62.054 -22.724 20.434 1.00 0.00 H new ATOM 0 HB2 ASP A 43 62.558 -22.418 22.877 1.00 0.00 H new ATOM 0 HB3 ASP A 43 63.055 -24.096 22.969 1.00 0.00 H new ATOM 672 N HIS A 44 62.904 -24.646 19.074 1.00 0.00 N ATOM 673 CA HIS A 44 63.493 -25.711 18.241 1.00 0.00 C ATOM 674 C HIS A 44 63.960 -25.149 16.891 1.00 0.00 C ATOM 675 O HIS A 44 63.323 -24.233 16.348 1.00 0.00 O ATOM 676 CB HIS A 44 62.474 -26.851 18.000 1.00 0.00 C ATOM 677 CG HIS A 44 63.096 -28.158 17.575 1.00 0.00 C ATOM 678 ND1 HIS A 44 62.718 -28.847 16.443 1.00 0.00 N ATOM 679 CD2 HIS A 44 64.051 -28.920 18.168 1.00 0.00 C ATOM 680 CE1 HIS A 44 63.400 -29.973 16.370 1.00 0.00 C ATOM 681 NE2 HIS A 44 64.220 -30.038 17.397 1.00 0.00 N ATOM 0 H HIS A 44 62.777 -23.763 18.579 1.00 0.00 H new ATOM 0 HA HIS A 44 64.353 -26.112 18.778 1.00 0.00 H new ATOM 0 HB2 HIS A 44 61.905 -27.013 18.915 1.00 0.00 H new ATOM 0 HB3 HIS A 44 61.765 -26.534 17.235 1.00 0.00 H new ATOM 0 HD2 HIS A 44 64.580 -28.687 19.080 1.00 0.00 H new ATOM 0 HE1 HIS A 44 63.302 -30.719 15.595 1.00 0.00 H new ATOM 0 HE2 HIS A 44 64.874 -30.797 17.587 1.00 0.00 H new ATOM 690 N ASN A 45 65.098 -25.679 16.377 1.00 0.00 N ATOM 691 CA ASN A 45 65.609 -25.417 15.008 1.00 0.00 C ATOM 692 C ASN A 45 65.966 -23.913 14.790 1.00 0.00 C ATOM 693 O ASN A 45 66.050 -23.423 13.661 1.00 0.00 O ATOM 694 CB ASN A 45 64.578 -25.957 13.965 1.00 0.00 C ATOM 695 CG ASN A 45 65.141 -26.122 12.545 1.00 0.00 C ATOM 696 OD1 ASN A 45 65.703 -27.162 12.208 1.00 0.00 O ATOM 697 ND2 ASN A 45 65.009 -25.102 11.712 1.00 0.00 N ATOM 0 H ASN A 45 65.696 -26.310 16.910 1.00 0.00 H new ATOM 0 HA ASN A 45 66.548 -25.952 14.868 1.00 0.00 H new ATOM 0 HB2 ASN A 45 64.203 -26.921 14.308 1.00 0.00 H new ATOM 0 HB3 ASN A 45 63.726 -25.278 13.929 1.00 0.00 H new ATOM 0 HD21 ASN A 45 65.378 -25.167 10.763 1.00 0.00 H new ATOM 0 HD22 ASN A 45 64.538 -24.251 12.019 1.00 0.00 H new ATOM 704 N GLY A 46 66.200 -23.185 15.902 1.00 0.00 N ATOM 705 CA GLY A 46 66.587 -21.767 15.851 1.00 0.00 C ATOM 706 C GLY A 46 65.400 -20.808 15.922 1.00 0.00 C ATOM 707 O GLY A 46 65.596 -19.593 15.973 1.00 0.00 O ATOM 0 H GLY A 46 66.126 -23.561 16.847 1.00 0.00 H new ATOM 0 HA2 GLY A 46 67.266 -21.554 16.677 1.00 0.00 H new ATOM 0 HA3 GLY A 46 67.139 -21.582 14.929 1.00 0.00 H new ATOM 711 N GLN A 47 64.156 -21.347 15.927 1.00 0.00 N ATOM 712 CA GLN A 47 62.924 -20.531 16.011 1.00 0.00 C ATOM 713 C GLN A 47 62.095 -20.891 17.248 1.00 0.00 C ATOM 714 O GLN A 47 62.366 -21.873 17.949 1.00 0.00 O ATOM 715 CB GLN A 47 62.049 -20.686 14.730 1.00 0.00 C ATOM 716 CG GLN A 47 62.738 -20.236 13.429 1.00 0.00 C ATOM 717 CD GLN A 47 61.777 -20.109 12.240 1.00 0.00 C ATOM 718 OE1 GLN A 47 61.204 -19.041 11.996 1.00 0.00 O ATOM 719 NE2 GLN A 47 61.588 -21.188 11.497 1.00 0.00 N ATOM 0 H GLN A 47 63.981 -22.350 15.873 1.00 0.00 H new ATOM 0 HA GLN A 47 63.241 -19.491 16.094 1.00 0.00 H new ATOM 0 HB2 GLN A 47 61.757 -21.731 14.629 1.00 0.00 H new ATOM 0 HB3 GLN A 47 61.133 -20.110 14.859 1.00 0.00 H new ATOM 0 HG2 GLN A 47 63.223 -19.275 13.598 1.00 0.00 H new ATOM 0 HG3 GLN A 47 63.523 -20.949 13.177 1.00 0.00 H new ATOM 0 HE21 GLN A 47 62.075 -22.055 11.724 1.00 0.00 H new ATOM 0 HE22 GLN A 47 60.955 -21.152 10.698 1.00 0.00 H new ATOM 728 N GLU A 48 61.064 -20.075 17.476 1.00 0.00 N ATOM 729 CA GLU A 48 60.124 -20.216 18.585 1.00 0.00 C ATOM 730 C GLU A 48 58.684 -20.158 18.042 1.00 0.00 C ATOM 731 O GLU A 48 58.384 -19.345 17.153 1.00 0.00 O ATOM 732 CB GLU A 48 60.360 -19.106 19.644 1.00 0.00 C ATOM 733 CG GLU A 48 60.178 -17.640 19.158 1.00 0.00 C ATOM 734 CD GLU A 48 61.426 -17.051 18.469 1.00 0.00 C ATOM 735 OE1 GLU A 48 61.625 -17.280 17.257 1.00 0.00 O ATOM 736 OE2 GLU A 48 62.205 -16.347 19.144 1.00 0.00 O ATOM 0 H GLU A 48 60.856 -19.276 16.877 1.00 0.00 H new ATOM 0 HA GLU A 48 60.282 -21.178 19.072 1.00 0.00 H new ATOM 0 HB2 GLU A 48 59.678 -19.277 20.477 1.00 0.00 H new ATOM 0 HB3 GLU A 48 61.372 -19.214 20.033 1.00 0.00 H new ATOM 0 HG2 GLU A 48 59.338 -17.599 18.464 1.00 0.00 H new ATOM 0 HG3 GLU A 48 59.917 -17.014 20.011 1.00 0.00 H new ATOM 743 N TYR A 49 57.798 -21.042 18.554 1.00 0.00 N ATOM 744 CA TYR A 49 56.380 -21.131 18.115 1.00 0.00 C ATOM 745 C TYR A 49 55.479 -21.298 19.353 1.00 0.00 C ATOM 746 O TYR A 49 55.601 -22.288 20.063 1.00 0.00 O ATOM 747 CB TYR A 49 56.139 -22.314 17.093 1.00 0.00 C ATOM 748 CG TYR A 49 57.408 -23.015 16.569 1.00 0.00 C ATOM 749 CD1 TYR A 49 58.186 -22.454 15.553 1.00 0.00 C ATOM 750 CD2 TYR A 49 57.832 -24.237 17.099 1.00 0.00 C ATOM 751 CE1 TYR A 49 59.324 -23.084 15.092 1.00 0.00 C ATOM 752 CE2 TYR A 49 58.969 -24.867 16.640 1.00 0.00 C ATOM 753 CZ TYR A 49 59.710 -24.290 15.643 1.00 0.00 C ATOM 754 OH TYR A 49 60.846 -24.916 15.195 1.00 0.00 O ATOM 0 H TYR A 49 58.042 -21.714 19.282 1.00 0.00 H new ATOM 0 HA TYR A 49 56.130 -20.209 17.591 1.00 0.00 H new ATOM 0 HB2 TYR A 49 55.506 -23.060 17.573 1.00 0.00 H new ATOM 0 HB3 TYR A 49 55.583 -21.925 16.240 1.00 0.00 H new ATOM 0 HD1 TYR A 49 57.891 -21.509 15.120 1.00 0.00 H new ATOM 0 HD2 TYR A 49 57.255 -24.699 17.887 1.00 0.00 H new ATOM 0 HE1 TYR A 49 59.910 -22.636 14.304 1.00 0.00 H new ATOM 0 HE2 TYR A 49 59.274 -25.812 17.065 1.00 0.00 H new ATOM 0 HH TYR A 49 61.623 -24.575 15.686 1.00 0.00 H new ATOM 764 N LEU A 50 54.576 -20.328 19.588 1.00 0.00 N ATOM 765 CA LEU A 50 53.634 -20.352 20.724 1.00 0.00 C ATOM 766 C LEU A 50 52.491 -21.347 20.417 1.00 0.00 C ATOM 767 O LEU A 50 51.609 -21.055 19.613 1.00 0.00 O ATOM 768 CB LEU A 50 53.115 -18.895 20.976 1.00 0.00 C ATOM 769 CG LEU A 50 52.188 -18.611 22.230 1.00 0.00 C ATOM 770 CD1 LEU A 50 50.707 -19.022 22.010 1.00 0.00 C ATOM 771 CD2 LEU A 50 52.761 -19.267 23.515 1.00 0.00 C ATOM 0 H LEU A 50 54.478 -19.504 18.995 1.00 0.00 H new ATOM 0 HA LEU A 50 54.122 -20.694 21.636 1.00 0.00 H new ATOM 0 HB2 LEU A 50 53.987 -18.246 21.059 1.00 0.00 H new ATOM 0 HB3 LEU A 50 52.568 -18.583 20.086 1.00 0.00 H new ATOM 0 HG LEU A 50 52.188 -17.529 22.361 1.00 0.00 H new ATOM 0 HD11 LEU A 50 50.130 -18.800 22.908 1.00 0.00 H new ATOM 0 HD12 LEU A 50 50.296 -18.465 21.168 1.00 0.00 H new ATOM 0 HD13 LEU A 50 50.653 -20.090 21.800 1.00 0.00 H new ATOM 0 HD21 LEU A 50 52.102 -19.054 24.357 1.00 0.00 H new ATOM 0 HD22 LEU A 50 52.831 -20.345 23.373 1.00 0.00 H new ATOM 0 HD23 LEU A 50 53.753 -18.863 23.719 1.00 0.00 H new ATOM 783 N LEU A 51 52.542 -22.535 21.033 1.00 0.00 N ATOM 784 CA LEU A 51 51.490 -23.562 20.908 1.00 0.00 C ATOM 785 C LEU A 51 50.681 -23.563 22.201 1.00 0.00 C ATOM 786 O LEU A 51 51.237 -23.808 23.289 1.00 0.00 O ATOM 787 CB LEU A 51 52.093 -24.967 20.647 1.00 0.00 C ATOM 788 CG LEU A 51 51.093 -26.154 20.438 1.00 0.00 C ATOM 789 CD1 LEU A 51 50.181 -25.917 19.211 1.00 0.00 C ATOM 790 CD2 LEU A 51 51.857 -27.502 20.318 1.00 0.00 C ATOM 0 H LEU A 51 53.316 -22.816 21.635 1.00 0.00 H new ATOM 0 HA LEU A 51 50.853 -23.327 20.056 1.00 0.00 H new ATOM 0 HB2 LEU A 51 52.728 -24.902 19.763 1.00 0.00 H new ATOM 0 HB3 LEU A 51 52.741 -25.217 21.487 1.00 0.00 H new ATOM 0 HG LEU A 51 50.449 -26.206 21.316 1.00 0.00 H new ATOM 0 HD11 LEU A 51 49.500 -26.760 19.096 1.00 0.00 H new ATOM 0 HD12 LEU A 51 49.606 -25.003 19.357 1.00 0.00 H new ATOM 0 HD13 LEU A 51 50.794 -25.821 18.315 1.00 0.00 H new ATOM 0 HD21 LEU A 51 51.143 -28.313 20.173 1.00 0.00 H new ATOM 0 HD22 LEU A 51 52.537 -27.461 19.467 1.00 0.00 H new ATOM 0 HD23 LEU A 51 52.428 -27.679 21.230 1.00 0.00 H new ATOM 802 N ARG A 52 49.383 -23.267 22.080 1.00 0.00 N ATOM 803 CA ARG A 52 48.464 -23.214 23.220 1.00 0.00 C ATOM 804 C ARG A 52 47.278 -24.168 22.981 1.00 0.00 C ATOM 805 O ARG A 52 46.717 -24.222 21.876 1.00 0.00 O ATOM 806 CB ARG A 52 47.985 -21.752 23.451 1.00 0.00 C ATOM 807 CG ARG A 52 47.165 -21.133 22.303 1.00 0.00 C ATOM 808 CD ARG A 52 46.753 -19.677 22.568 1.00 0.00 C ATOM 809 NE ARG A 52 45.981 -19.536 23.821 1.00 0.00 N ATOM 810 CZ ARG A 52 45.785 -18.385 24.495 1.00 0.00 C ATOM 811 NH1 ARG A 52 46.224 -17.219 24.022 1.00 0.00 N ATOM 812 NH2 ARG A 52 45.123 -18.398 25.635 1.00 0.00 N ATOM 0 H ARG A 52 48.939 -23.057 21.186 1.00 0.00 H new ATOM 0 HA ARG A 52 48.982 -23.541 24.122 1.00 0.00 H new ATOM 0 HB2 ARG A 52 47.383 -21.725 24.360 1.00 0.00 H new ATOM 0 HB3 ARG A 52 48.859 -21.126 23.628 1.00 0.00 H new ATOM 0 HG2 ARG A 52 47.749 -21.177 21.384 1.00 0.00 H new ATOM 0 HG3 ARG A 52 46.270 -21.733 22.140 1.00 0.00 H new ATOM 0 HD2 ARG A 52 47.645 -19.052 22.620 1.00 0.00 H new ATOM 0 HD3 ARG A 52 46.156 -19.312 21.732 1.00 0.00 H new ATOM 0 HE ARG A 52 45.561 -20.381 24.208 1.00 0.00 H new ATOM 0 HH11 ARG A 52 46.720 -17.184 23.132 1.00 0.00 H new ATOM 0 HH12 ARG A 52 46.064 -16.361 24.550 1.00 0.00 H new ATOM 0 HH21 ARG A 52 44.761 -19.277 26.004 1.00 0.00 H new ATOM 0 HH22 ARG A 52 44.973 -17.529 26.148 1.00 0.00 H new ATOM 826 N LYS A 53 46.931 -24.947 24.015 1.00 0.00 N ATOM 827 CA LYS A 53 45.742 -25.804 24.011 1.00 0.00 C ATOM 828 C LYS A 53 44.517 -24.933 24.307 1.00 0.00 C ATOM 829 O LYS A 53 44.279 -24.558 25.467 1.00 0.00 O ATOM 830 CB LYS A 53 45.885 -26.965 25.039 1.00 0.00 C ATOM 831 CG LYS A 53 46.999 -27.982 24.694 1.00 0.00 C ATOM 832 CD LYS A 53 47.127 -29.169 25.689 1.00 0.00 C ATOM 833 CE LYS A 53 45.963 -30.191 25.602 1.00 0.00 C ATOM 834 NZ LYS A 53 44.690 -29.664 26.166 1.00 0.00 N ATOM 0 H LYS A 53 47.470 -24.999 24.879 1.00 0.00 H new ATOM 0 HA LYS A 53 45.624 -26.270 23.033 1.00 0.00 H new ATOM 0 HB2 LYS A 53 46.087 -26.542 26.023 1.00 0.00 H new ATOM 0 HB3 LYS A 53 44.934 -27.494 25.108 1.00 0.00 H new ATOM 0 HG2 LYS A 53 46.812 -28.380 23.697 1.00 0.00 H new ATOM 0 HG3 LYS A 53 47.953 -27.456 24.653 1.00 0.00 H new ATOM 0 HD2 LYS A 53 48.067 -29.687 25.502 1.00 0.00 H new ATOM 0 HD3 LYS A 53 47.177 -28.775 26.704 1.00 0.00 H new ATOM 0 HE2 LYS A 53 45.806 -30.468 24.560 1.00 0.00 H new ATOM 0 HE3 LYS A 53 46.243 -31.100 26.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 44.225 -30.406 26.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 44.893 -28.845 26.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 44.062 -29.372 25.391 1.00 0.00 H new ATOM 848 N THR A 54 43.797 -24.559 23.237 1.00 0.00 N ATOM 849 CA THR A 54 42.552 -23.796 23.342 1.00 0.00 C ATOM 850 C THR A 54 41.527 -24.650 24.111 1.00 0.00 C ATOM 851 O THR A 54 41.421 -25.867 23.853 1.00 0.00 O ATOM 852 CB THR A 54 41.970 -23.412 21.931 1.00 0.00 C ATOM 853 OG1 THR A 54 41.454 -24.575 21.282 1.00 0.00 O ATOM 854 CG2 THR A 54 43.024 -22.779 21.019 1.00 0.00 C ATOM 0 H THR A 54 44.065 -24.779 22.278 1.00 0.00 H new ATOM 0 HA THR A 54 42.759 -22.864 23.867 1.00 0.00 H new ATOM 0 HB THR A 54 41.180 -22.681 22.105 1.00 0.00 H new ATOM 0 HG1 THR A 54 40.702 -24.322 20.707 1.00 0.00 H new ATOM 0 HG21 THR A 54 42.573 -22.532 20.058 1.00 0.00 H new ATOM 0 HG22 THR A 54 43.409 -21.871 21.483 1.00 0.00 H new ATOM 0 HG23 THR A 54 43.842 -23.483 20.866 1.00 0.00 H new ATOM 862 N GLN A 55 40.796 -24.013 25.047 1.00 0.00 N ATOM 863 CA GLN A 55 39.809 -24.690 25.917 1.00 0.00 C ATOM 864 C GLN A 55 38.553 -25.139 25.120 1.00 0.00 C ATOM 865 O GLN A 55 37.668 -25.812 25.657 1.00 0.00 O ATOM 866 CB GLN A 55 39.444 -23.751 27.108 1.00 0.00 C ATOM 867 CG GLN A 55 38.778 -24.460 28.310 1.00 0.00 C ATOM 868 CD GLN A 55 38.491 -23.523 29.497 1.00 0.00 C ATOM 869 OE1 GLN A 55 38.234 -22.329 29.323 1.00 0.00 O ATOM 870 NE2 GLN A 55 38.529 -24.050 30.713 1.00 0.00 N ATOM 0 H GLN A 55 40.872 -23.011 25.223 1.00 0.00 H new ATOM 0 HA GLN A 55 40.253 -25.602 26.316 1.00 0.00 H new ATOM 0 HB2 GLN A 55 40.351 -23.255 27.453 1.00 0.00 H new ATOM 0 HB3 GLN A 55 38.773 -22.972 26.746 1.00 0.00 H new ATOM 0 HG2 GLN A 55 37.843 -24.913 27.981 1.00 0.00 H new ATOM 0 HG3 GLN A 55 39.424 -25.271 28.646 1.00 0.00 H new ATOM 0 HE21 GLN A 55 38.744 -25.040 30.833 1.00 0.00 H new ATOM 0 HE22 GLN A 55 38.344 -23.466 31.528 1.00 0.00 H new ATOM 879 N ALA A 56 38.506 -24.765 23.822 1.00 0.00 N ATOM 880 CA ALA A 56 37.571 -25.321 22.823 1.00 0.00 C ATOM 881 C ALA A 56 37.882 -26.798 22.496 1.00 0.00 C ATOM 882 O ALA A 56 37.076 -27.485 21.854 1.00 0.00 O ATOM 883 CB ALA A 56 37.616 -24.469 21.540 1.00 0.00 C ATOM 0 H ALA A 56 39.128 -24.056 23.434 1.00 0.00 H new ATOM 0 HA ALA A 56 36.569 -25.290 23.250 1.00 0.00 H new ATOM 0 HB1 ALA A 56 36.925 -24.882 20.805 1.00 0.00 H new ATOM 0 HB2 ALA A 56 37.328 -23.444 21.774 1.00 0.00 H new ATOM 0 HB3 ALA A 56 38.627 -24.478 21.133 1.00 0.00 H new ATOM 889 N GLY A 57 39.059 -27.267 22.952 1.00 0.00 N ATOM 890 CA GLY A 57 39.518 -28.638 22.741 1.00 0.00 C ATOM 891 C GLY A 57 40.367 -28.773 21.500 1.00 0.00 C ATOM 892 O GLY A 57 40.261 -29.759 20.772 1.00 0.00 O ATOM 0 H GLY A 57 39.717 -26.694 23.480 1.00 0.00 H new ATOM 0 HA2 GLY A 57 40.092 -28.964 23.608 1.00 0.00 H new ATOM 0 HA3 GLY A 57 38.655 -29.300 22.662 1.00 0.00 H new ATOM 896 N LYS A 58 41.237 -27.775 21.264 1.00 0.00 N ATOM 897 CA LYS A 58 42.075 -27.709 20.040 1.00 0.00 C ATOM 898 C LYS A 58 43.487 -27.200 20.374 1.00 0.00 C ATOM 899 O LYS A 58 43.744 -26.741 21.488 1.00 0.00 O ATOM 900 CB LYS A 58 41.430 -26.767 18.977 1.00 0.00 C ATOM 901 CG LYS A 58 40.006 -27.156 18.512 1.00 0.00 C ATOM 902 CD LYS A 58 39.402 -26.134 17.518 1.00 0.00 C ATOM 903 CE LYS A 58 39.290 -24.717 18.112 1.00 0.00 C ATOM 904 NZ LYS A 58 38.773 -23.735 17.125 1.00 0.00 N ATOM 0 H LYS A 58 41.383 -26.996 21.906 1.00 0.00 H new ATOM 0 HA LYS A 58 42.142 -28.718 19.632 1.00 0.00 H new ATOM 0 HB2 LYS A 58 41.396 -25.757 19.386 1.00 0.00 H new ATOM 0 HB3 LYS A 58 42.081 -26.735 18.104 1.00 0.00 H new ATOM 0 HG2 LYS A 58 40.038 -28.139 18.042 1.00 0.00 H new ATOM 0 HG3 LYS A 58 39.354 -27.240 19.382 1.00 0.00 H new ATOM 0 HD2 LYS A 58 40.019 -26.099 16.620 1.00 0.00 H new ATOM 0 HD3 LYS A 58 38.413 -26.474 17.211 1.00 0.00 H new ATOM 0 HE2 LYS A 58 38.630 -24.739 18.979 1.00 0.00 H new ATOM 0 HE3 LYS A 58 40.270 -24.394 18.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 38.714 -22.796 17.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 39.415 -23.693 16.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 37.827 -24.028 16.807 1.00 0.00 H new ATOM 918 N LEU A 59 44.385 -27.282 19.378 1.00 0.00 N ATOM 919 CA LEU A 59 45.753 -26.712 19.432 1.00 0.00 C ATOM 920 C LEU A 59 45.825 -25.459 18.533 1.00 0.00 C ATOM 921 O LEU A 59 45.244 -25.439 17.441 1.00 0.00 O ATOM 922 CB LEU A 59 46.792 -27.782 18.984 1.00 0.00 C ATOM 923 CG LEU A 59 47.058 -28.935 20.005 1.00 0.00 C ATOM 924 CD1 LEU A 59 47.857 -30.078 19.357 1.00 0.00 C ATOM 925 CD2 LEU A 59 47.790 -28.402 21.255 1.00 0.00 C ATOM 0 H LEU A 59 44.183 -27.753 18.496 1.00 0.00 H new ATOM 0 HA LEU A 59 45.988 -26.419 20.455 1.00 0.00 H new ATOM 0 HB2 LEU A 59 46.452 -28.222 18.047 1.00 0.00 H new ATOM 0 HB3 LEU A 59 47.737 -27.280 18.776 1.00 0.00 H new ATOM 0 HG LEU A 59 46.092 -29.333 20.316 1.00 0.00 H new ATOM 0 HD11 LEU A 59 48.027 -30.865 20.091 1.00 0.00 H new ATOM 0 HD12 LEU A 59 47.296 -30.482 18.515 1.00 0.00 H new ATOM 0 HD13 LEU A 59 48.816 -29.698 19.005 1.00 0.00 H new ATOM 0 HD21 LEU A 59 47.965 -29.222 21.952 1.00 0.00 H new ATOM 0 HD22 LEU A 59 48.745 -27.967 20.960 1.00 0.00 H new ATOM 0 HD23 LEU A 59 47.178 -27.640 21.738 1.00 0.00 H new ATOM 937 N LEU A 60 46.527 -24.410 19.005 1.00 0.00 N ATOM 938 CA LEU A 60 46.682 -23.155 18.267 1.00 0.00 C ATOM 939 C LEU A 60 48.181 -22.817 18.167 1.00 0.00 C ATOM 940 O LEU A 60 48.790 -22.380 19.155 1.00 0.00 O ATOM 941 CB LEU A 60 45.901 -22.018 18.972 1.00 0.00 C ATOM 942 CG LEU A 60 45.589 -20.761 18.110 1.00 0.00 C ATOM 943 CD1 LEU A 60 44.604 -21.100 16.966 1.00 0.00 C ATOM 944 CD2 LEU A 60 45.051 -19.615 18.992 1.00 0.00 C ATOM 0 H LEU A 60 47.000 -24.416 19.909 1.00 0.00 H new ATOM 0 HA LEU A 60 46.274 -23.263 17.262 1.00 0.00 H new ATOM 0 HB2 LEU A 60 44.958 -22.425 19.337 1.00 0.00 H new ATOM 0 HB3 LEU A 60 46.471 -21.701 19.845 1.00 0.00 H new ATOM 0 HG LEU A 60 46.519 -20.424 17.652 1.00 0.00 H new ATOM 0 HD11 LEU A 60 44.404 -20.203 16.380 1.00 0.00 H new ATOM 0 HD12 LEU A 60 45.042 -21.863 16.323 1.00 0.00 H new ATOM 0 HD13 LEU A 60 43.671 -21.473 17.388 1.00 0.00 H new ATOM 0 HD21 LEU A 60 44.839 -18.746 18.370 1.00 0.00 H new ATOM 0 HD22 LEU A 60 44.136 -19.937 19.489 1.00 0.00 H new ATOM 0 HD23 LEU A 60 45.797 -19.352 19.741 1.00 0.00 H new ATOM 956 N LEU A 61 48.776 -23.101 16.999 1.00 0.00 N ATOM 957 CA LEU A 61 50.190 -22.818 16.727 1.00 0.00 C ATOM 958 C LEU A 61 50.266 -21.401 16.139 1.00 0.00 C ATOM 959 O LEU A 61 49.743 -21.137 15.048 1.00 0.00 O ATOM 960 CB LEU A 61 50.773 -23.889 15.754 1.00 0.00 C ATOM 961 CG LEU A 61 52.343 -24.039 15.679 1.00 0.00 C ATOM 962 CD1 LEU A 61 53.049 -22.800 15.081 1.00 0.00 C ATOM 963 CD2 LEU A 61 52.939 -24.401 17.060 1.00 0.00 C ATOM 0 H LEU A 61 48.287 -23.534 16.216 1.00 0.00 H new ATOM 0 HA LEU A 61 50.789 -22.866 17.637 1.00 0.00 H new ATOM 0 HB2 LEU A 61 50.357 -24.857 16.033 1.00 0.00 H new ATOM 0 HB3 LEU A 61 50.410 -23.664 14.751 1.00 0.00 H new ATOM 0 HG LEU A 61 52.533 -24.863 14.991 1.00 0.00 H new ATOM 0 HD11 LEU A 61 54.125 -22.970 15.059 1.00 0.00 H new ATOM 0 HD12 LEU A 61 52.687 -22.629 14.067 1.00 0.00 H new ATOM 0 HD13 LEU A 61 52.832 -21.926 15.695 1.00 0.00 H new ATOM 0 HD21 LEU A 61 54.021 -24.497 16.975 1.00 0.00 H new ATOM 0 HD22 LEU A 61 52.700 -23.616 17.777 1.00 0.00 H new ATOM 0 HD23 LEU A 61 52.516 -25.346 17.402 1.00 0.00 H new ATOM 975 N THR A 62 50.887 -20.501 16.895 1.00 0.00 N ATOM 976 CA THR A 62 51.081 -19.100 16.538 1.00 0.00 C ATOM 977 C THR A 62 52.571 -18.750 16.752 1.00 0.00 C ATOM 978 O THR A 62 53.370 -19.613 17.130 1.00 0.00 O ATOM 979 CB THR A 62 50.162 -18.174 17.411 1.00 0.00 C ATOM 980 OG1 THR A 62 50.481 -18.329 18.816 1.00 0.00 O ATOM 981 CG2 THR A 62 48.652 -18.452 17.188 1.00 0.00 C ATOM 0 H THR A 62 51.283 -20.736 17.805 1.00 0.00 H new ATOM 0 HA THR A 62 50.808 -18.940 15.495 1.00 0.00 H new ATOM 0 HB THR A 62 50.358 -17.149 17.096 1.00 0.00 H new ATOM 0 HG1 THR A 62 50.802 -19.240 18.980 1.00 0.00 H new ATOM 0 HG21 THR A 62 48.062 -17.784 17.816 1.00 0.00 H new ATOM 0 HG22 THR A 62 48.401 -18.281 16.141 1.00 0.00 H new ATOM 0 HG23 THR A 62 48.430 -19.486 17.450 1.00 0.00 H new ATOM 989 N LYS A 63 52.943 -17.490 16.492 1.00 0.00 N ATOM 990 CA LYS A 63 54.298 -16.968 16.762 1.00 0.00 C ATOM 991 C LYS A 63 54.188 -15.867 17.840 1.00 0.00 C ATOM 992 O LYS A 63 54.579 -16.112 19.003 1.00 0.00 O ATOM 993 CB LYS A 63 54.937 -16.437 15.442 1.00 0.00 C ATOM 994 CG LYS A 63 55.155 -17.523 14.358 1.00 0.00 C ATOM 995 CD LYS A 63 56.089 -18.666 14.840 1.00 0.00 C ATOM 996 CE LYS A 63 56.235 -19.794 13.812 1.00 0.00 C ATOM 997 NZ LYS A 63 54.937 -20.444 13.501 1.00 0.00 N ATOM 998 OXT LYS A 63 53.639 -14.786 17.537 1.00 0.00 O ATOM 0 H LYS A 63 52.313 -16.797 16.087 1.00 0.00 H new ATOM 0 HA LYS A 63 54.951 -17.757 17.136 1.00 0.00 H new ATOM 0 HB2 LYS A 63 54.299 -15.654 15.032 1.00 0.00 H new ATOM 0 HB3 LYS A 63 55.897 -15.976 15.676 1.00 0.00 H new ATOM 0 HG2 LYS A 63 54.191 -17.943 14.070 1.00 0.00 H new ATOM 0 HG3 LYS A 63 55.581 -17.062 13.467 1.00 0.00 H new ATOM 0 HD2 LYS A 63 57.074 -18.254 15.062 1.00 0.00 H new ATOM 0 HD3 LYS A 63 55.699 -19.078 15.771 1.00 0.00 H new ATOM 0 HE2 LYS A 63 56.667 -19.393 12.895 1.00 0.00 H new ATOM 0 HE3 LYS A 63 56.931 -20.541 14.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 55.109 -21.376 13.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 54.389 -20.562 14.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 54.402 -19.850 12.835 1.00 0.00 H new