USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 29 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.22) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 80:sc= 1.12 USER MOD Single : A 38 SER OG : rot 82:sc= 0.542 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 0.877 K(o=0.88,f=-7!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.118 -1.507 4.604 1.00 1.00 N ATOM 351 CA PRO A 26 40.174 -1.844 3.594 1.00 1.00 C ATOM 352 C PRO A 26 40.570 -0.669 2.698 1.00 1.00 C ATOM 353 O PRO A 26 41.687 -0.635 2.182 1.00 1.00 O ATOM 354 CB PRO A 26 39.539 -2.956 2.750 1.00 1.00 C ATOM 355 CG PRO A 26 38.473 -3.535 3.610 1.00 1.00 C ATOM 356 CD PRO A 26 37.934 -2.371 4.431 1.00 1.00 C ATOM 0 HA PRO A 26 41.100 -2.132 4.092 1.00 1.00 H new ATOM 0 HB2 PRO A 26 39.125 -2.560 1.823 1.00 1.00 H new ATOM 0 HB3 PRO A 26 40.276 -3.710 2.474 1.00 1.00 H new ATOM 0 HG2 PRO A 26 37.686 -3.988 3.007 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.871 -4.318 4.255 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.128 -1.851 3.913 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.535 -2.704 5.389 1.00 1.00 H new ATOM 364 N VAL A 27 39.676 0.300 2.524 1.00 1.00 N ATOM 365 CA VAL A 27 40.001 1.461 1.698 1.00 1.00 C ATOM 366 C VAL A 27 41.117 2.278 2.343 1.00 1.00 C ATOM 367 O VAL A 27 42.068 2.689 1.680 1.00 1.00 O ATOM 368 CB VAL A 27 38.757 2.329 1.494 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.146 3.647 0.823 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.774 1.581 0.592 1.00 1.00 C ATOM 0 H VAL A 27 38.741 0.308 2.933 1.00 1.00 H new ATOM 0 HA VAL A 27 40.347 1.110 0.726 1.00 1.00 H new ATOM 0 HB VAL A 27 38.299 2.539 2.460 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.256 4.260 0.681 1.00 1.00 H new ATOM 0 HG12 VAL A 27 39.857 4.181 1.454 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.603 3.441 -0.145 1.00 1.00 H new ATOM 0 HG21 VAL A 27 36.883 2.191 0.440 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.244 1.379 -0.370 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.493 0.639 1.063 1.00 1.00 H new ATOM 380 N LEU A 28 40.992 2.499 3.647 1.00 1.00 N ATOM 381 CA LEU A 28 41.993 3.259 4.383 1.00 1.00 C ATOM 382 C LEU A 28 43.331 2.520 4.353 1.00 1.00 C ATOM 383 O LEU A 28 44.385 3.129 4.181 1.00 1.00 O ATOM 384 CB LEU A 28 41.533 3.450 5.835 1.00 1.00 C ATOM 385 CG LEU A 28 40.306 4.374 5.877 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.734 4.389 7.297 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.688 5.806 5.471 1.00 1.00 C ATOM 0 H LEU A 28 40.212 2.165 4.213 1.00 1.00 H new ATOM 0 HA LEU A 28 42.117 4.236 3.916 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.288 2.485 6.278 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.341 3.877 6.429 1.00 1.00 H new ATOM 0 HG LEU A 28 39.562 3.998 5.175 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.863 5.044 7.332 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.440 3.379 7.582 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.491 4.756 7.990 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.804 6.443 5.508 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.441 6.191 6.159 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.090 5.802 4.458 1.00 1.00 H new ATOM 399 N GLN A 29 43.271 1.202 4.523 1.00 1.00 N ATOM 400 CA GLN A 29 44.482 0.380 4.515 1.00 1.00 C ATOM 401 C GLN A 29 45.156 0.398 3.138 1.00 1.00 C ATOM 402 O GLN A 29 46.377 0.464 3.049 1.00 1.00 O ATOM 403 CB GLN A 29 44.131 -1.067 4.870 1.00 1.00 C ATOM 404 CG GLN A 29 43.561 -1.137 6.289 1.00 1.00 C ATOM 405 CD GLN A 29 44.624 -0.745 7.308 1.00 1.00 C ATOM 406 OE1 GLN A 29 45.713 -1.317 7.322 1.00 1.00 O ATOM 407 NE2 GLN A 29 44.374 0.198 8.170 1.00 1.00 N ATOM 0 H GLN A 29 42.405 0.682 4.667 1.00 1.00 H new ATOM 0 HA GLN A 29 45.170 0.795 5.252 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.404 -1.458 4.158 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.020 -1.694 4.795 1.00 1.00 H new ATOM 0 HG2 GLN A 29 42.702 -0.472 6.376 1.00 1.00 H new ATOM 0 HG3 GLN A 29 43.205 -2.146 6.495 1.00 1.00 H new ATOM 0 HE21 GLN A 29 43.471 0.673 8.159 1.00 1.00 H new ATOM 0 HE22 GLN A 29 45.081 0.462 8.856 1.00 1.00 H new ATOM 416 N GLU A 30 44.366 0.333 2.066 1.00 1.00 N ATOM 417 CA GLU A 30 44.943 0.341 0.717 1.00 1.00 C ATOM 418 C GLU A 30 45.604 1.682 0.431 1.00 1.00 C ATOM 419 O GLU A 30 46.660 1.730 -0.197 1.00 1.00 O ATOM 420 CB GLU A 30 43.855 0.083 -0.342 1.00 1.00 C ATOM 421 CG GLU A 30 44.496 0.023 -1.738 1.00 1.00 C ATOM 422 CD GLU A 30 43.440 -0.259 -2.803 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.265 -0.197 -2.482 1.00 1.00 O ATOM 424 OE2 GLU A 30 43.827 -0.516 -3.932 1.00 1.00 O ATOM 0 H GLU A 30 43.348 0.275 2.099 1.00 1.00 H new ATOM 0 HA GLU A 30 45.689 -0.452 0.668 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.339 -0.853 -0.127 1.00 1.00 H new ATOM 0 HB3 GLU A 30 43.106 0.874 -0.309 1.00 1.00 H new ATOM 0 HG2 GLU A 30 44.996 0.967 -1.955 1.00 1.00 H new ATOM 0 HG3 GLU A 30 45.259 -0.755 -1.760 1.00 1.00 H new ATOM 431 N ILE A 31 44.993 2.765 0.879 1.00 1.00 N ATOM 432 CA ILE A 31 45.563 4.083 0.643 1.00 1.00 C ATOM 433 C ILE A 31 46.906 4.243 1.364 1.00 1.00 C ATOM 434 O ILE A 31 47.855 4.767 0.787 1.00 1.00 O ATOM 435 CB ILE A 31 44.576 5.154 1.102 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.354 5.134 0.175 1.00 1.00 C ATOM 437 CG2 ILE A 31 45.247 6.525 1.041 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.239 5.990 0.776 1.00 1.00 C ATOM 0 H ILE A 31 44.116 2.761 1.400 1.00 1.00 H new ATOM 0 HA ILE A 31 45.748 4.197 -0.425 1.00 1.00 H new ATOM 0 HB ILE A 31 44.263 4.955 2.127 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.626 5.513 -0.810 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.006 4.110 0.038 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.543 7.290 1.369 1.00 1.00 H new ATOM 0 HG22 ILE A 31 46.120 6.532 1.694 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.558 6.733 0.017 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.372 5.974 0.116 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.960 5.591 1.751 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.589 7.016 0.890 1.00 1.00 H new ATOM 450 N TYR A 32 46.992 3.801 2.615 1.00 1.00 N ATOM 451 CA TYR A 32 48.252 3.929 3.356 1.00 1.00 C ATOM 452 C TYR A 32 49.379 3.141 2.671 1.00 1.00 C ATOM 453 O TYR A 32 50.488 3.652 2.506 1.00 1.00 O ATOM 454 CB TYR A 32 48.067 3.452 4.801 1.00 1.00 C ATOM 455 CG TYR A 32 47.533 4.596 5.636 1.00 1.00 C ATOM 456 CD1 TYR A 32 46.357 5.250 5.257 1.00 1.00 C ATOM 457 CD2 TYR A 32 48.221 5.011 6.785 1.00 1.00 C ATOM 458 CE1 TYR A 32 45.866 6.312 6.024 1.00 1.00 C ATOM 459 CE2 TYR A 32 47.728 6.077 7.552 1.00 1.00 C ATOM 460 CZ TYR A 32 46.550 6.726 7.171 1.00 1.00 C ATOM 461 OH TYR A 32 46.061 7.772 7.924 1.00 1.00 O ATOM 0 H TYR A 32 46.229 3.362 3.130 1.00 1.00 H new ATOM 0 HA TYR A 32 48.536 4.981 3.365 1.00 1.00 H new ATOM 0 HB2 TYR A 32 47.377 2.609 4.833 1.00 1.00 H new ATOM 0 HB3 TYR A 32 49.017 3.102 5.206 1.00 1.00 H new ATOM 0 HD1 TYR A 32 45.827 4.935 4.371 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.131 4.510 7.080 1.00 1.00 H new ATOM 0 HE1 TYR A 32 44.956 6.813 5.729 1.00 1.00 H new ATOM 0 HE2 TYR A 32 48.259 6.396 8.437 1.00 1.00 H new ATOM 0 HH TYR A 32 46.655 7.931 8.687 1.00 1.00 H new ATOM 471 N LEU A 33 49.092 1.909 2.268 1.00 1.00 N ATOM 472 CA LEU A 33 50.102 1.091 1.594 1.00 1.00 C ATOM 473 C LEU A 33 50.515 1.722 0.265 1.00 1.00 C ATOM 474 O LEU A 33 51.702 1.760 -0.069 1.00 1.00 O ATOM 475 CB LEU A 33 49.574 -0.330 1.359 1.00 1.00 C ATOM 476 CG LEU A 33 49.756 -1.214 2.615 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.202 -1.712 2.708 1.00 1.00 C ATOM 478 CD2 LEU A 33 49.418 -0.443 3.901 1.00 1.00 C ATOM 0 H LEU A 33 48.186 1.457 2.391 1.00 1.00 H new ATOM 0 HA LEU A 33 50.979 1.039 2.240 1.00 1.00 H new ATOM 0 HB2 LEU A 33 48.518 -0.288 1.092 1.00 1.00 H new ATOM 0 HB3 LEU A 33 50.099 -0.780 0.516 1.00 1.00 H new ATOM 0 HG LEU A 33 49.072 -2.058 2.519 1.00 1.00 H new ATOM 0 HD11 LEU A 33 51.317 -2.333 3.596 1.00 1.00 H new ATOM 0 HD12 LEU A 33 51.442 -2.299 1.822 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.877 -0.859 2.772 1.00 1.00 H new ATOM 0 HD21 LEU A 33 49.557 -1.095 4.763 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.075 0.422 3.990 1.00 1.00 H new ATOM 0 HD23 LEU A 33 48.381 -0.108 3.863 1.00 1.00 H new ATOM 490 N SER A 34 49.536 2.234 -0.480 1.00 1.00 N ATOM 491 CA SER A 34 49.816 2.880 -1.760 1.00 1.00 C ATOM 492 C SER A 34 50.693 4.111 -1.556 1.00 1.00 C ATOM 493 O SER A 34 51.622 4.360 -2.327 1.00 1.00 O ATOM 494 CB SER A 34 48.509 3.297 -2.445 1.00 1.00 C ATOM 495 OG SER A 34 47.720 2.142 -2.720 1.00 1.00 O ATOM 0 H SER A 34 48.550 2.214 -0.221 1.00 1.00 H new ATOM 0 HA SER A 34 50.342 2.165 -2.392 1.00 1.00 H new ATOM 0 HB2 SER A 34 47.955 3.984 -1.805 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.726 3.829 -3.371 1.00 1.00 H new ATOM 0 HG SER A 34 47.251 1.865 -1.906 1.00 1.00 H new ATOM 501 N GLY A 35 50.389 4.886 -0.520 1.00 1.00 N ATOM 502 CA GLY A 35 51.152 6.096 -0.230 1.00 1.00 C ATOM 503 C GLY A 35 52.593 5.781 0.175 1.00 1.00 C ATOM 504 O GLY A 35 53.514 6.507 -0.198 1.00 1.00 O ATOM 0 H GLY A 35 49.625 4.700 0.129 1.00 1.00 H new ATOM 0 HA2 GLY A 35 51.155 6.742 -1.108 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.663 6.650 0.571 1.00 1.00 H new ATOM 508 N LEU A 36 52.798 4.717 0.947 1.00 1.00 N ATOM 509 CA LEU A 36 54.137 4.348 1.405 1.00 1.00 C ATOM 510 C LEU A 36 55.050 4.020 0.224 1.00 1.00 C ATOM 511 O LEU A 36 56.200 4.463 0.195 1.00 1.00 O ATOM 512 CB LEU A 36 54.027 3.133 2.333 1.00 1.00 C ATOM 513 CG LEU A 36 55.411 2.693 2.831 1.00 1.00 C ATOM 514 CD1 LEU A 36 56.080 3.831 3.610 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.252 1.479 3.751 1.00 1.00 C ATOM 0 H LEU A 36 52.056 4.095 1.269 1.00 1.00 H new ATOM 0 HA LEU A 36 54.572 5.191 1.941 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.391 3.377 3.184 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.548 2.309 1.804 1.00 1.00 H new ATOM 0 HG LEU A 36 56.033 2.435 1.974 1.00 1.00 H new ATOM 0 HD11 LEU A 36 57.061 3.506 3.958 1.00 1.00 H new ATOM 0 HD12 LEU A 36 56.194 4.699 2.960 1.00 1.00 H new ATOM 0 HD13 LEU A 36 55.461 4.098 4.467 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.232 1.162 4.108 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.625 1.747 4.602 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.785 0.663 3.199 1.00 1.00 H new ATOM 527 N ARG A 37 54.547 3.264 -0.750 1.00 1.00 N ATOM 528 CA ARG A 37 55.370 2.933 -1.909 1.00 1.00 C ATOM 529 C ARG A 37 55.723 4.196 -2.694 1.00 1.00 C ATOM 530 O ARG A 37 56.860 4.371 -3.131 1.00 1.00 O ATOM 531 CB ARG A 37 54.657 1.936 -2.833 1.00 1.00 C ATOM 532 CG ARG A 37 54.594 0.550 -2.181 1.00 1.00 C ATOM 533 CD ARG A 37 53.922 -0.423 -3.154 1.00 1.00 C ATOM 534 NE ARG A 37 52.520 -0.076 -3.337 1.00 1.00 N ATOM 535 CZ ARG A 37 51.589 -0.522 -2.502 1.00 1.00 C ATOM 536 NH1 ARG A 37 51.928 -1.269 -1.485 1.00 1.00 N ATOM 537 NH2 ARG A 37 50.338 -0.211 -2.697 1.00 1.00 N ATOM 0 H ARG A 37 53.602 2.879 -0.762 1.00 1.00 H new ATOM 0 HA ARG A 37 56.285 2.470 -1.540 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.649 2.289 -3.049 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.184 1.873 -3.785 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.597 0.203 -1.933 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.034 0.597 -1.247 1.00 1.00 H new ATOM 0 HD2 ARG A 37 54.437 -0.399 -4.115 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.004 -1.441 -2.774 1.00 1.00 H new ATOM 0 HE ARG A 37 52.249 0.519 -4.119 1.00 1.00 H new ATOM 0 HH11 ARG A 37 52.908 -1.509 -1.333 1.00 1.00 H new ATOM 0 HH12 ARG A 37 51.213 -1.612 -0.843 1.00 1.00 H new ATOM 0 HH21 ARG A 37 50.076 0.374 -3.490 1.00 1.00 H new ATOM 0 HH22 ARG A 37 49.622 -0.553 -2.056 1.00 1.00 H new ATOM 551 N SER A 38 54.742 5.086 -2.836 1.00 1.00 N ATOM 552 CA SER A 38 54.939 6.356 -3.532 1.00 1.00 C ATOM 553 C SER A 38 55.810 7.314 -2.719 1.00 1.00 C ATOM 554 O SER A 38 56.597 8.079 -3.273 1.00 1.00 O ATOM 555 CB SER A 38 53.586 7.016 -3.803 1.00 1.00 C ATOM 556 OG SER A 38 52.729 6.093 -4.469 1.00 1.00 O ATOM 0 H SER A 38 53.798 4.949 -2.476 1.00 1.00 H new ATOM 0 HA SER A 38 55.448 6.142 -4.472 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.132 7.337 -2.865 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.721 7.908 -4.414 1.00 1.00 H new ATOM 0 HG SER A 38 52.317 5.496 -3.810 1.00 1.00 H new ATOM 562 N TRP A 39 55.632 7.285 -1.402 1.00 1.00 N ATOM 563 CA TRP A 39 56.372 8.169 -0.503 1.00 1.00 C ATOM 564 C TRP A 39 57.883 7.944 -0.586 1.00 1.00 C ATOM 565 O TRP A 39 58.648 8.903 -0.526 1.00 1.00 O ATOM 566 CB TRP A 39 55.874 7.990 0.938 1.00 1.00 C ATOM 567 CG TRP A 39 56.504 9.012 1.847 1.00 1.00 C ATOM 568 CD1 TRP A 39 56.533 10.351 1.621 1.00 1.00 C ATOM 569 CD2 TRP A 39 57.154 8.807 3.139 1.00 1.00 C ATOM 570 NE1 TRP A 39 57.179 10.969 2.674 1.00 1.00 N ATOM 571 CE2 TRP A 39 57.577 10.063 3.635 1.00 1.00 C ATOM 572 CE3 TRP A 39 57.422 7.664 3.917 1.00 1.00 C ATOM 573 CZ2 TRP A 39 58.240 10.183 4.856 1.00 1.00 C ATOM 574 CZ3 TRP A 39 58.090 7.782 5.148 1.00 1.00 C ATOM 575 CH2 TRP A 39 58.496 9.038 5.617 1.00 1.00 C ATOM 0 H TRP A 39 54.980 6.658 -0.931 1.00 1.00 H new ATOM 0 HA TRP A 39 56.186 9.195 -0.821 1.00 1.00 H new ATOM 0 HB2 TRP A 39 54.789 8.088 0.968 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.113 6.986 1.289 1.00 1.00 H new ATOM 0 HD1 TRP A 39 56.118 10.851 0.758 1.00 1.00 H new ATOM 0 HE1 TRP A 39 57.342 11.974 2.734 1.00 1.00 H new ATOM 0 HE3 TRP A 39 57.112 6.691 3.566 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 58.554 11.153 5.211 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 58.292 6.899 5.736 1.00 1.00 H new ATOM 0 HH2 TRP A 39 59.006 9.122 6.565 1.00 1.00 H new ATOM 586 N LYS A 40 58.319 6.693 -0.717 1.00 1.00 N ATOM 587 CA LYS A 40 59.754 6.417 -0.789 1.00 1.00 C ATOM 588 C LYS A 40 60.377 7.118 -1.992 1.00 1.00 C ATOM 589 O LYS A 40 61.463 7.687 -1.879 1.00 1.00 O ATOM 590 CB LYS A 40 59.991 4.912 -0.909 1.00 1.00 C ATOM 591 CG LYS A 40 59.602 4.225 0.400 1.00 1.00 C ATOM 592 CD LYS A 40 59.817 2.715 0.269 1.00 1.00 C ATOM 593 CE LYS A 40 59.462 2.038 1.594 1.00 1.00 C ATOM 594 NZ LYS A 40 59.673 0.568 1.474 1.00 1.00 N ATOM 0 H LYS A 40 57.717 5.872 -0.774 1.00 1.00 H new ATOM 0 HA LYS A 40 60.219 6.792 0.123 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.404 4.506 -1.733 1.00 1.00 H new ATOM 0 HB3 LYS A 40 61.039 4.716 -1.137 1.00 1.00 H new ATOM 0 HG2 LYS A 40 60.201 4.618 1.221 1.00 1.00 H new ATOM 0 HG3 LYS A 40 58.559 4.435 0.637 1.00 1.00 H new ATOM 0 HD2 LYS A 40 59.197 2.316 -0.534 1.00 1.00 H new ATOM 0 HD3 LYS A 40 60.854 2.505 0.006 1.00 1.00 H new ATOM 0 HE2 LYS A 40 60.080 2.440 2.397 1.00 1.00 H new ATOM 0 HE3 LYS A 40 58.424 2.247 1.855 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 59.432 0.108 2.375 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 59.066 0.191 0.719 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 60.669 0.378 1.244 1.00 1.00 H new ATOM 608 N ARG A 41 59.705 7.087 -3.132 1.00 1.00 N ATOM 609 CA ARG A 41 60.242 7.739 -4.327 1.00 1.00 C ATOM 610 C ARG A 41 60.339 9.252 -4.127 1.00 1.00 C ATOM 611 O ARG A 41 61.286 9.902 -4.565 1.00 1.00 O ATOM 612 CB ARG A 41 59.343 7.434 -5.531 1.00 1.00 C ATOM 613 CG ARG A 41 59.473 5.953 -5.899 1.00 1.00 C ATOM 614 CD ARG A 41 58.487 5.601 -7.021 1.00 1.00 C ATOM 615 NE ARG A 41 58.800 6.337 -8.243 1.00 1.00 N ATOM 616 CZ ARG A 41 57.987 6.296 -9.296 1.00 1.00 C ATOM 617 NH1 ARG A 41 56.892 5.590 -9.249 1.00 1.00 N ATOM 618 NH2 ARG A 41 58.286 6.959 -10.381 1.00 1.00 N ATOM 0 H ARG A 41 58.803 6.628 -3.260 1.00 1.00 H new ATOM 0 HA ARG A 41 61.244 7.351 -4.510 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.306 7.672 -5.294 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.627 8.057 -6.379 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.492 5.738 -6.219 1.00 1.00 H new ATOM 0 HG3 ARG A 41 59.276 5.334 -5.024 1.00 1.00 H new ATOM 0 HD2 ARG A 41 58.523 4.530 -7.218 1.00 1.00 H new ATOM 0 HD3 ARG A 41 57.471 5.833 -6.703 1.00 1.00 H new ATOM 0 HE ARG A 41 59.655 6.891 -8.290 1.00 1.00 H new ATOM 0 HH11 ARG A 41 56.657 5.068 -8.405 1.00 1.00 H new ATOM 0 HH12 ARG A 41 56.270 5.559 -10.057 1.00 1.00 H new ATOM 0 HH21 ARG A 41 59.144 7.509 -10.422 1.00 1.00 H new ATOM 0 HH22 ARG A 41 57.662 6.926 -11.187 1.00 1.00 H new ATOM 632 N HIS A 42 59.340 9.774 -3.431 1.00 1.00 N ATOM 633 CA HIS A 42 59.274 11.200 -3.119 1.00 1.00 C ATOM 634 C HIS A 42 60.174 11.553 -1.925 1.00 1.00 C ATOM 635 O HIS A 42 60.729 12.649 -1.849 1.00 1.00 O ATOM 636 CB HIS A 42 57.825 11.594 -2.816 1.00 1.00 C ATOM 637 CG HIS A 42 57.008 11.480 -4.077 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.379 10.301 -4.449 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.719 12.388 -5.065 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.747 10.529 -5.615 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.922 11.786 -6.035 1.00 1.00 N ATOM 0 H HIS A 42 58.557 9.230 -3.068 1.00 1.00 H new ATOM 0 HA HIS A 42 59.632 11.756 -3.985 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.414 10.946 -2.042 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.785 12.614 -2.433 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.393 9.421 -3.933 1.00 1.00 H new ATOM 0 HD2 HIS A 42 57.058 13.413 -5.087 1.00 1.00 H new ATOM 0 HE1 HIS A 42 55.169 9.787 -6.146 1.00 1.00 H new ATOM 649 N LEU A 43 60.300 10.605 -1.002 1.00 1.00 N ATOM 650 CA LEU A 43 61.112 10.767 0.206 1.00 1.00 C ATOM 651 C LEU A 43 62.599 10.511 -0.058 1.00 1.00 C ATOM 652 O LEU A 43 63.435 10.815 0.789 1.00 1.00 O ATOM 653 CB LEU A 43 60.604 9.780 1.275 1.00 1.00 C ATOM 654 CG LEU A 43 61.296 9.993 2.633 1.00 1.00 C ATOM 655 CD1 LEU A 43 60.956 11.372 3.201 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.819 8.922 3.612 1.00 1.00 C ATOM 0 H LEU A 43 59.841 9.697 -1.068 1.00 1.00 H new ATOM 0 HA LEU A 43 61.015 11.798 0.547 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.527 9.898 1.395 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.777 8.758 0.936 1.00 1.00 H new ATOM 0 HG LEU A 43 62.375 9.925 2.491 1.00 1.00 H new ATOM 0 HD11 LEU A 43 61.455 11.503 4.161 1.00 1.00 H new ATOM 0 HD12 LEU A 43 61.293 12.144 2.509 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.878 11.453 3.338 1.00 1.00 H new ATOM 0 HD21 LEU A 43 61.306 9.068 4.576 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.739 8.998 3.736 1.00 1.00 H new ATOM 0 HD23 LEU A 43 61.072 7.935 3.223 1.00 1.00 H new ATOM 668 N SER A 44 62.952 9.929 -1.200 1.00 1.00 N ATOM 669 CA SER A 44 64.357 9.617 -1.472 1.00 1.00 C ATOM 670 C SER A 44 65.256 10.854 -1.430 1.00 1.00 C ATOM 671 O SER A 44 66.338 10.790 -0.845 1.00 1.00 O ATOM 672 CB SER A 44 64.474 8.950 -2.841 1.00 1.00 C ATOM 673 OG SER A 44 65.835 8.952 -3.248 1.00 1.00 O ATOM 0 H SER A 44 62.302 9.667 -1.941 1.00 1.00 H new ATOM 0 HA SER A 44 64.697 8.943 -0.685 1.00 1.00 H new ATOM 0 HB2 SER A 44 64.098 7.928 -2.794 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.863 9.481 -3.571 1.00 1.00 H new ATOM 0 HG SER A 44 65.915 8.523 -4.126 1.00 1.00 H new ATOM 679 N ARG A 45 64.872 11.954 -2.072 1.00 1.00 N ATOM 680 CA ARG A 45 65.756 13.117 -2.090 1.00 1.00 C ATOM 681 C ARG A 45 66.041 13.613 -0.671 1.00 1.00 C ATOM 682 O ARG A 45 67.189 13.872 -0.303 1.00 1.00 O ATOM 683 CB ARG A 45 65.109 14.234 -2.917 1.00 1.00 C ATOM 684 CG ARG A 45 66.065 15.421 -3.040 1.00 1.00 C ATOM 685 CD ARG A 45 65.426 16.491 -3.931 1.00 1.00 C ATOM 686 NE ARG A 45 64.235 17.026 -3.288 1.00 1.00 N ATOM 687 CZ ARG A 45 64.323 18.022 -2.418 1.00 1.00 C ATOM 688 NH1 ARG A 45 65.490 18.517 -2.118 1.00 1.00 N ATOM 689 NH2 ARG A 45 63.248 18.499 -1.855 1.00 1.00 N ATOM 0 H ARG A 45 63.989 12.066 -2.570 1.00 1.00 H new ATOM 0 HA ARG A 45 66.705 12.827 -2.542 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.852 13.860 -3.908 1.00 1.00 H new ATOM 0 HB3 ARG A 45 64.179 14.554 -2.446 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.281 15.833 -2.054 1.00 1.00 H new ATOM 0 HG3 ARG A 45 67.015 15.096 -3.465 1.00 1.00 H new ATOM 0 HD2 ARG A 45 66.140 17.293 -4.119 1.00 1.00 H new ATOM 0 HD3 ARG A 45 65.166 16.062 -4.899 1.00 1.00 H new ATOM 0 HE ARG A 45 63.322 16.630 -3.510 1.00 1.00 H new ATOM 0 HH11 ARG A 45 66.332 18.138 -2.552 1.00 1.00 H new ATOM 0 HH12 ARG A 45 65.562 19.284 -1.449 1.00 1.00 H new ATOM 0 HH21 ARG A 45 62.335 18.106 -2.084 1.00 1.00 H new ATOM 0 HH22 ARG A 45 63.320 19.266 -1.186 1.00 1.00 H new ATOM 703 N PHE A 46 64.977 13.725 0.115 1.00 1.00 N ATOM 704 CA PHE A 46 65.068 14.175 1.504 1.00 1.00 C ATOM 705 C PHE A 46 65.827 13.168 2.371 1.00 1.00 C ATOM 706 O PHE A 46 66.599 13.546 3.251 1.00 1.00 O ATOM 707 CB PHE A 46 63.665 14.369 2.073 1.00 1.00 C ATOM 708 CG PHE A 46 63.008 15.563 1.428 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.171 16.840 1.987 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.226 15.396 0.279 1.00 1.00 C ATOM 711 CE1 PHE A 46 62.552 17.945 1.394 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.607 16.502 -0.314 1.00 1.00 C ATOM 713 CZ PHE A 46 61.768 17.775 0.244 1.00 1.00 C ATOM 0 H PHE A 46 64.028 13.508 -0.189 1.00 1.00 H new ATOM 0 HA PHE A 46 65.614 15.118 1.515 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.066 13.475 1.898 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.718 14.511 3.152 1.00 1.00 H new ATOM 0 HD1 PHE A 46 63.774 16.969 2.874 1.00 1.00 H new ATOM 0 HD2 PHE A 46 62.100 14.413 -0.150 1.00 1.00 H new ATOM 0 HE1 PHE A 46 62.678 18.929 1.822 1.00 1.00 H new ATOM 0 HE2 PHE A 46 61.005 16.373 -1.202 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.288 18.628 -0.212 1.00 1.00 H new ATOM 723 N TRP A 47 65.587 11.888 2.123 1.00 1.00 N ATOM 724 CA TRP A 47 66.235 10.826 2.885 1.00 1.00 C ATOM 725 C TRP A 47 67.737 10.790 2.639 1.00 1.00 C ATOM 726 O TRP A 47 68.528 10.601 3.565 1.00 1.00 O ATOM 727 CB TRP A 47 65.624 9.474 2.515 1.00 1.00 C ATOM 728 CG TRP A 47 66.424 8.365 3.124 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.270 7.900 4.385 1.00 1.00 C ATOM 730 CD2 TRP A 47 67.484 7.565 2.520 1.00 1.00 C ATOM 731 NE1 TRP A 47 67.170 6.868 4.593 1.00 1.00 N ATOM 732 CE2 TRP A 47 67.940 6.625 3.473 1.00 1.00 C ATOM 733 CE3 TRP A 47 68.090 7.566 1.249 1.00 1.00 C ATOM 734 CZ2 TRP A 47 68.956 5.717 3.179 1.00 1.00 C ATOM 735 CZ3 TRP A 47 69.117 6.653 0.949 1.00 1.00 C ATOM 736 CH2 TRP A 47 69.548 5.730 1.915 1.00 1.00 C ATOM 0 H TRP A 47 64.948 11.558 1.400 1.00 1.00 H new ATOM 0 HA TRP A 47 66.072 11.032 3.943 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.593 9.424 2.865 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.598 9.362 1.431 1.00 1.00 H new ATOM 0 HD1 TRP A 47 65.562 8.272 5.110 1.00 1.00 H new ATOM 0 HE1 TRP A 47 67.254 6.350 5.468 1.00 1.00 H new ATOM 0 HE3 TRP A 47 67.764 8.272 0.500 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 69.283 5.008 3.925 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 69.576 6.662 -0.029 1.00 1.00 H new ATOM 0 HH2 TRP A 47 70.337 5.031 1.680 1.00 1.00 H new ATOM 747 N ASN A 48 68.122 10.982 1.382 1.00 1.00 N ATOM 748 CA ASN A 48 69.529 10.979 1.011 1.00 1.00 C ATOM 749 C ASN A 48 70.265 12.128 1.697 1.00 1.00 C ATOM 750 O ASN A 48 71.390 11.969 2.170 1.00 1.00 O ATOM 751 CB ASN A 48 69.658 11.108 -0.510 1.00 1.00 C ATOM 752 CG ASN A 48 71.127 11.133 -0.915 1.00 1.00 C ATOM 753 OD1 ASN A 48 71.949 10.434 -0.319 1.00 1.00 O ATOM 754 ND2 ASN A 48 71.512 11.904 -1.895 1.00 1.00 N ATOM 0 H ASN A 48 67.480 11.141 0.606 1.00 1.00 H new ATOM 0 HA ASN A 48 69.978 10.040 1.334 1.00 1.00 H new ATOM 0 HB2 ASN A 48 69.153 10.273 -0.997 1.00 1.00 H new ATOM 0 HB3 ASN A 48 69.165 12.019 -0.848 1.00 1.00 H new ATOM 0 HD21 ASN A 48 72.494 11.929 -2.169 1.00 1.00 H new ATOM 0 HD22 ASN A 48 70.831 12.482 -2.387 1.00 1.00 H new