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 K(o=0,f=-0.97!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -22:sc= 0.634 USER MOD Single : A 38 SER OG : rot -22:sc= 0.775 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 0.0796 K(o=0.08,f=-0.56) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -1.87! C(o=-1.9!,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.143 -1.394 5.136 1.00 1.00 N ATOM 351 CA PRO A 26 39.864 -2.219 4.116 1.00 1.00 C ATOM 352 C PRO A 26 40.389 -1.397 2.936 1.00 1.00 C ATOM 353 O PRO A 26 41.547 -1.545 2.544 1.00 1.00 O ATOM 354 CB PRO A 26 38.809 -3.210 3.620 1.00 1.00 C ATOM 355 CG PRO A 26 37.757 -3.262 4.674 1.00 1.00 C ATOM 356 CD PRO A 26 37.800 -1.928 5.428 1.00 1.00 C ATOM 0 HA PRO A 26 40.745 -2.687 4.556 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.389 -2.887 2.667 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.246 -4.195 3.458 1.00 1.00 H new ATOM 0 HG2 PRO A 26 36.775 -3.420 4.229 1.00 1.00 H new ATOM 0 HG3 PRO A 26 37.936 -4.094 5.355 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.018 -1.251 5.085 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.651 -2.070 6.498 1.00 1.00 H new ATOM 364 N VAL A 27 39.553 -0.523 2.378 1.00 1.00 N ATOM 365 CA VAL A 27 40.003 0.302 1.259 1.00 1.00 C ATOM 366 C VAL A 27 40.979 1.369 1.737 1.00 1.00 C ATOM 367 O VAL A 27 41.950 1.686 1.048 1.00 1.00 O ATOM 368 CB VAL A 27 38.824 0.941 0.517 1.00 1.00 C ATOM 369 CG1 VAL A 27 38.009 -0.149 -0.175 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.921 1.693 1.494 1.00 1.00 C ATOM 0 H VAL A 27 38.588 -0.370 2.671 1.00 1.00 H new ATOM 0 HA VAL A 27 40.519 -0.351 0.555 1.00 1.00 H new ATOM 0 HB VAL A 27 39.215 1.643 -0.220 1.00 1.00 H new ATOM 0 HG11 VAL A 27 37.170 0.304 -0.703 1.00 1.00 H new ATOM 0 HG12 VAL A 27 38.642 -0.680 -0.886 1.00 1.00 H new ATOM 0 HG13 VAL A 27 37.633 -0.850 0.570 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.089 2.140 0.950 1.00 1.00 H new ATOM 0 HG22 VAL A 27 37.535 0.999 2.241 1.00 1.00 H new ATOM 0 HG23 VAL A 27 38.494 2.477 1.989 1.00 1.00 H new ATOM 380 N LEU A 28 40.714 1.916 2.916 1.00 1.00 N ATOM 381 CA LEU A 28 41.584 2.950 3.470 1.00 1.00 C ATOM 382 C LEU A 28 42.990 2.407 3.729 1.00 1.00 C ATOM 383 O LEU A 28 43.971 3.093 3.454 1.00 1.00 O ATOM 384 CB LEU A 28 41.002 3.494 4.783 1.00 1.00 C ATOM 385 CG LEU A 28 39.726 4.304 4.507 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.018 4.603 5.833 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.070 5.623 3.799 1.00 1.00 C ATOM 0 H LEU A 28 39.917 1.667 3.501 1.00 1.00 H new ATOM 0 HA LEU A 28 41.647 3.755 2.738 1.00 1.00 H new ATOM 0 HB2 LEU A 28 40.778 2.669 5.459 1.00 1.00 H new ATOM 0 HB3 LEU A 28 41.739 4.123 5.282 1.00 1.00 H new ATOM 0 HG LEU A 28 39.070 3.721 3.861 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.112 5.178 5.640 1.00 1.00 H new ATOM 0 HD12 LEU A 28 38.756 3.666 6.325 1.00 1.00 H new ATOM 0 HD13 LEU A 28 39.682 5.178 6.478 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.155 6.184 3.611 1.00 1.00 H new ATOM 0 HD22 LEU A 28 40.734 6.213 4.431 1.00 1.00 H new ATOM 0 HD23 LEU A 28 40.566 5.409 2.852 1.00 1.00 H new ATOM 399 N GLN A 29 43.075 1.188 4.265 1.00 1.00 N ATOM 400 CA GLN A 29 44.379 0.571 4.575 1.00 1.00 C ATOM 401 C GLN A 29 45.208 0.350 3.322 1.00 1.00 C ATOM 402 O GLN A 29 46.426 0.551 3.328 1.00 1.00 O ATOM 403 CB GLN A 29 44.170 -0.767 5.292 1.00 1.00 C ATOM 404 CG GLN A 29 43.650 -0.494 6.698 1.00 1.00 C ATOM 405 CD GLN A 29 43.319 -1.800 7.416 1.00 1.00 C ATOM 406 OE1 GLN A 29 43.563 -2.888 6.888 1.00 1.00 O ATOM 407 NE2 GLN A 29 42.771 -1.751 8.599 1.00 1.00 N ATOM 0 H GLN A 29 42.268 0.608 4.494 1.00 1.00 H new ATOM 0 HA GLN A 29 44.922 1.258 5.224 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.461 -1.384 4.740 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.107 -1.322 5.337 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.398 0.059 7.266 1.00 1.00 H new ATOM 0 HG3 GLN A 29 42.760 0.134 6.646 1.00 1.00 H new ATOM 0 HE21 GLN A 29 42.571 -0.849 9.032 1.00 1.00 H new ATOM 0 HE22 GLN A 29 42.542 -2.615 9.091 1.00 1.00 H new ATOM 416 N GLU A 30 44.557 -0.057 2.252 1.00 1.00 N ATOM 417 CA GLU A 30 45.259 -0.285 1.004 1.00 1.00 C ATOM 418 C GLU A 30 45.785 1.036 0.473 1.00 1.00 C ATOM 419 O GLU A 30 46.901 1.100 -0.047 1.00 1.00 O ATOM 420 CB GLU A 30 44.303 -0.903 -0.012 1.00 1.00 C ATOM 421 CG GLU A 30 43.902 -2.311 0.448 1.00 1.00 C ATOM 422 CD GLU A 30 45.119 -3.236 0.445 1.00 1.00 C ATOM 423 OE1 GLU A 30 46.048 -2.950 -0.285 1.00 1.00 O ATOM 424 OE2 GLU A 30 45.118 -4.198 1.204 1.00 1.00 O ATOM 0 H GLU A 30 43.553 -0.236 2.219 1.00 1.00 H new ATOM 0 HA GLU A 30 46.094 -0.965 1.173 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.416 -0.278 -0.119 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.779 -0.951 -0.991 1.00 1.00 H new ATOM 0 HG2 GLU A 30 43.473 -2.266 1.449 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.131 -2.711 -0.211 1.00 1.00 H new ATOM 431 N ILE A 31 45.001 2.098 0.622 1.00 1.00 N ATOM 432 CA ILE A 31 45.437 3.408 0.165 1.00 1.00 C ATOM 433 C ILE A 31 46.665 3.870 0.947 1.00 1.00 C ATOM 434 O ILE A 31 47.615 4.381 0.361 1.00 1.00 O ATOM 435 CB ILE A 31 44.305 4.422 0.329 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.179 4.103 -0.666 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.848 5.822 0.062 1.00 1.00 C ATOM 438 CD1 ILE A 31 41.944 4.945 -0.323 1.00 1.00 C ATOM 0 H ILE A 31 44.075 2.078 1.049 1.00 1.00 H new ATOM 0 HA ILE A 31 45.704 3.335 -0.889 1.00 1.00 H new ATOM 0 HB ILE A 31 43.909 4.371 1.343 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.507 4.315 -1.684 1.00 1.00 H new ATOM 0 HG13 ILE A 31 42.932 3.042 -0.626 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.046 6.551 0.177 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.645 6.044 0.771 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.241 5.872 -0.953 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.143 4.720 -1.028 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.613 4.710 0.689 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.196 6.004 -0.386 1.00 1.00 H new ATOM 450 N TYR A 32 46.657 3.687 2.254 1.00 1.00 N ATOM 451 CA TYR A 32 47.800 4.106 3.058 1.00 1.00 C ATOM 452 C TYR A 32 49.072 3.356 2.642 1.00 1.00 C ATOM 453 O TYR A 32 50.145 3.955 2.517 1.00 1.00 O ATOM 454 CB TYR A 32 47.512 3.846 4.539 1.00 1.00 C ATOM 455 CG TYR A 32 46.601 4.924 5.088 1.00 1.00 C ATOM 456 CD1 TYR A 32 47.059 6.244 5.168 1.00 1.00 C ATOM 457 CD2 TYR A 32 45.303 4.606 5.504 1.00 1.00 C ATOM 458 CE1 TYR A 32 46.219 7.252 5.666 1.00 1.00 C ATOM 459 CE2 TYR A 32 44.460 5.613 6.001 1.00 1.00 C ATOM 460 CZ TYR A 32 44.919 6.937 6.082 1.00 1.00 C ATOM 461 OH TYR A 32 44.084 7.927 6.566 1.00 1.00 O ATOM 0 H TYR A 32 45.892 3.261 2.777 1.00 1.00 H new ATOM 0 HA TYR A 32 47.960 5.172 2.895 1.00 1.00 H new ATOM 0 HB2 TYR A 32 47.046 2.868 4.661 1.00 1.00 H new ATOM 0 HB3 TYR A 32 48.446 3.827 5.101 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.061 6.487 4.846 1.00 1.00 H new ATOM 0 HD2 TYR A 32 44.950 3.587 5.443 1.00 1.00 H new ATOM 0 HE1 TYR A 32 46.575 8.270 5.728 1.00 1.00 H new ATOM 0 HE2 TYR A 32 43.458 5.369 6.321 1.00 1.00 H new ATOM 0 HH TYR A 32 43.219 7.536 6.809 1.00 1.00 H new ATOM 471 N LEU A 33 48.944 2.043 2.437 1.00 1.00 N ATOM 472 CA LEU A 33 50.093 1.221 2.042 1.00 1.00 C ATOM 473 C LEU A 33 50.628 1.629 0.676 1.00 1.00 C ATOM 474 O LEU A 33 51.840 1.734 0.480 1.00 1.00 O ATOM 475 CB LEU A 33 49.689 -0.266 2.009 1.00 1.00 C ATOM 476 CG LEU A 33 50.864 -1.152 1.565 1.00 1.00 C ATOM 477 CD1 LEU A 33 52.071 -0.954 2.490 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.413 -2.610 1.632 1.00 1.00 C ATOM 0 H LEU A 33 48.068 1.530 2.536 1.00 1.00 H new ATOM 0 HA LEU A 33 50.881 1.376 2.779 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.350 -0.575 2.998 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.850 -0.402 1.327 1.00 1.00 H new ATOM 0 HG LEU A 33 51.159 -0.882 0.551 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.892 -1.590 2.158 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.385 0.089 2.460 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.795 -1.220 3.510 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.232 -3.259 1.321 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.124 -2.855 2.654 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.561 -2.758 0.969 1.00 1.00 H new ATOM 490 N SER A 34 49.726 1.875 -0.265 1.00 1.00 N ATOM 491 CA SER A 34 50.142 2.265 -1.607 1.00 1.00 C ATOM 492 C SER A 34 50.778 3.655 -1.579 1.00 1.00 C ATOM 493 O SER A 34 51.741 3.923 -2.300 1.00 1.00 O ATOM 494 CB SER A 34 48.939 2.251 -2.554 1.00 1.00 C ATOM 495 OG SER A 34 47.962 3.171 -2.098 1.00 1.00 O ATOM 0 H SER A 34 48.717 1.813 -0.129 1.00 1.00 H new ATOM 0 HA SER A 34 50.882 1.551 -1.969 1.00 1.00 H new ATOM 0 HB2 SER A 34 49.256 2.512 -3.564 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.514 1.249 -2.603 1.00 1.00 H new ATOM 0 HG SER A 34 48.089 3.335 -1.140 1.00 1.00 H new ATOM 501 N GLY A 35 50.240 4.538 -0.737 1.00 1.00 N ATOM 502 CA GLY A 35 50.774 5.888 -0.616 1.00 1.00 C ATOM 503 C GLY A 35 52.189 5.862 -0.047 1.00 1.00 C ATOM 504 O GLY A 35 53.047 6.633 -0.482 1.00 1.00 O ATOM 0 H GLY A 35 49.441 4.342 -0.134 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.779 6.371 -1.593 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.128 6.483 0.030 1.00 1.00 H new ATOM 508 N LEU A 36 52.446 4.990 0.926 1.00 1.00 N ATOM 509 CA LEU A 36 53.768 4.907 1.535 1.00 1.00 C ATOM 510 C LEU A 36 54.817 4.506 0.492 1.00 1.00 C ATOM 511 O LEU A 36 55.913 5.063 0.465 1.00 1.00 O ATOM 512 CB LEU A 36 53.761 3.888 2.688 1.00 1.00 C ATOM 513 CG LEU A 36 55.150 3.806 3.339 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.564 5.185 3.854 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.112 2.824 4.516 1.00 1.00 C ATOM 0 H LEU A 36 51.761 4.337 1.306 1.00 1.00 H new ATOM 0 HA LEU A 36 54.025 5.890 1.931 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.020 4.177 3.433 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.470 2.907 2.313 1.00 1.00 H new ATOM 0 HG LEU A 36 55.869 3.462 2.595 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.550 5.120 4.315 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.597 5.889 3.022 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.840 5.530 4.593 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.099 2.768 4.975 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.387 3.168 5.254 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.823 1.836 4.157 1.00 1.00 H new ATOM 527 N ARG A 37 54.482 3.545 -0.365 1.00 1.00 N ATOM 528 CA ARG A 37 55.422 3.099 -1.394 1.00 1.00 C ATOM 529 C ARG A 37 55.737 4.230 -2.376 1.00 1.00 C ATOM 530 O ARG A 37 56.885 4.428 -2.758 1.00 1.00 O ATOM 531 CB ARG A 37 54.817 1.922 -2.164 1.00 1.00 C ATOM 532 CG ARG A 37 54.784 0.665 -1.279 1.00 1.00 C ATOM 533 CD ARG A 37 54.095 -0.483 -2.035 1.00 1.00 C ATOM 534 NE ARG A 37 54.098 -1.701 -1.227 1.00 1.00 N ATOM 535 CZ ARG A 37 53.425 -2.786 -1.606 1.00 1.00 C ATOM 536 NH1 ARG A 37 52.775 -2.800 -2.747 1.00 1.00 N ATOM 537 NH2 ARG A 37 53.425 -3.839 -0.833 1.00 1.00 N ATOM 0 H ARG A 37 53.582 3.065 -0.370 1.00 1.00 H new ATOM 0 HA ARG A 37 56.346 2.793 -0.904 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.807 2.172 -2.490 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.403 1.727 -3.062 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.798 0.375 -1.004 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.250 0.875 -0.352 1.00 1.00 H new ATOM 0 HD2 ARG A 37 53.070 -0.203 -2.278 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.608 -0.664 -2.979 1.00 1.00 H new ATOM 0 HE ARG A 37 54.626 -1.720 -0.355 1.00 1.00 H new ATOM 0 HH11 ARG A 37 52.784 -1.977 -3.349 1.00 1.00 H new ATOM 0 HH12 ARG A 37 52.262 -3.634 -3.031 1.00 1.00 H new ATOM 0 HH21 ARG A 37 53.936 -3.824 0.049 1.00 1.00 H new ATOM 0 HH22 ARG A 37 52.913 -4.676 -1.112 1.00 1.00 H new ATOM 551 N SER A 38 54.718 4.979 -2.769 1.00 1.00 N ATOM 552 CA SER A 38 54.918 6.101 -3.681 1.00 1.00 C ATOM 553 C SER A 38 55.635 7.249 -2.967 1.00 1.00 C ATOM 554 O SER A 38 56.411 7.987 -3.574 1.00 1.00 O ATOM 555 CB SER A 38 53.569 6.589 -4.198 1.00 1.00 C ATOM 556 OG SER A 38 52.769 6.997 -3.095 1.00 1.00 O ATOM 0 H SER A 38 53.752 4.835 -2.476 1.00 1.00 H new ATOM 0 HA SER A 38 55.532 5.766 -4.517 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.709 7.420 -4.889 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.069 5.795 -4.752 1.00 1.00 H new ATOM 0 HG SER A 38 53.095 6.566 -2.277 1.00 1.00 H new ATOM 562 N TRP A 39 55.347 7.392 -1.670 1.00 1.00 N ATOM 563 CA TRP A 39 55.927 8.450 -0.851 1.00 1.00 C ATOM 564 C TRP A 39 57.452 8.340 -0.795 1.00 1.00 C ATOM 565 O TRP A 39 58.154 9.347 -0.811 1.00 1.00 O ATOM 566 CB TRP A 39 55.347 8.391 0.571 1.00 1.00 C ATOM 567 CG TRP A 39 56.084 9.347 1.459 1.00 1.00 C ATOM 568 CD1 TRP A 39 56.956 8.981 2.429 1.00 1.00 C ATOM 569 CD2 TRP A 39 56.039 10.811 1.481 1.00 1.00 C ATOM 570 NE1 TRP A 39 57.459 10.120 3.035 1.00 1.00 N ATOM 571 CE2 TRP A 39 56.926 11.272 2.488 1.00 1.00 C ATOM 572 CE3 TRP A 39 55.334 11.778 0.730 1.00 1.00 C ATOM 573 CZ2 TRP A 39 57.102 12.631 2.745 1.00 1.00 C ATOM 574 CZ3 TRP A 39 55.512 13.148 0.989 1.00 1.00 C ATOM 575 CH2 TRP A 39 56.395 13.572 1.990 1.00 1.00 C ATOM 0 H TRP A 39 54.708 6.779 -1.164 1.00 1.00 H new ATOM 0 HA TRP A 39 55.673 9.406 -1.309 1.00 1.00 H new ATOM 0 HB2 TRP A 39 54.286 8.642 0.552 1.00 1.00 H new ATOM 0 HB3 TRP A 39 55.428 7.378 0.965 1.00 1.00 H new ATOM 0 HD1 TRP A 39 57.217 7.965 2.688 1.00 1.00 H new ATOM 0 HE1 TRP A 39 58.141 10.110 3.794 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.654 11.463 -0.048 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 57.779 12.955 3.521 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 54.964 13.879 0.412 1.00 1.00 H new ATOM 0 HH2 TRP A 39 56.530 14.627 2.179 1.00 1.00 H new ATOM 586 N LYS A 40 57.959 7.111 -0.716 1.00 1.00 N ATOM 587 CA LYS A 40 59.402 6.888 -0.644 1.00 1.00 C ATOM 588 C LYS A 40 60.108 7.467 -1.862 1.00 1.00 C ATOM 589 O LYS A 40 61.223 7.970 -1.742 1.00 1.00 O ATOM 590 CB LYS A 40 59.689 5.391 -0.566 1.00 1.00 C ATOM 591 CG LYS A 40 61.189 5.144 -0.361 1.00 1.00 C ATOM 592 CD LYS A 40 61.444 3.640 -0.244 1.00 1.00 C ATOM 593 CE LYS A 40 62.931 3.397 0.014 1.00 1.00 C ATOM 594 NZ LYS A 40 63.163 1.940 0.170 1.00 1.00 N ATOM 0 H LYS A 40 57.397 6.260 -0.700 1.00 1.00 H new ATOM 0 HA LYS A 40 59.777 7.389 0.249 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.126 4.949 0.255 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.355 4.902 -1.481 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.754 5.556 -1.197 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.533 5.654 0.539 1.00 1.00 H new ATOM 0 HD2 LYS A 40 60.849 3.221 0.568 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.135 3.135 -1.159 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.525 3.786 -0.813 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.249 3.927 0.912 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.173 1.766 0.346 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 62.605 1.584 0.972 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 62.873 1.447 -0.699 1.00 1.00 H new ATOM 608 N ARG A 41 59.499 7.398 -3.032 1.00 1.00 N ATOM 609 CA ARG A 41 60.159 7.944 -4.209 1.00 1.00 C ATOM 610 C ARG A 41 60.357 9.458 -4.071 1.00 1.00 C ATOM 611 O ARG A 41 61.392 10.011 -4.449 1.00 1.00 O ATOM 612 CB ARG A 41 59.328 7.652 -5.460 1.00 1.00 C ATOM 613 CG ARG A 41 59.368 6.156 -5.800 1.00 1.00 C ATOM 614 CD ARG A 41 58.503 5.889 -7.040 1.00 1.00 C ATOM 615 NE ARG A 41 58.523 4.469 -7.382 1.00 1.00 N ATOM 616 CZ ARG A 41 59.456 3.953 -8.180 1.00 1.00 C ATOM 617 NH1 ARG A 41 60.388 4.710 -8.693 1.00 1.00 N ATOM 618 NH2 ARG A 41 59.442 2.681 -8.448 1.00 1.00 N ATOM 0 H ARG A 41 58.580 6.985 -3.194 1.00 1.00 H new ATOM 0 HA ARG A 41 61.136 7.469 -4.300 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.297 7.966 -5.299 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.710 8.231 -6.300 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.395 5.842 -5.986 1.00 1.00 H new ATOM 0 HG3 ARG A 41 59.003 5.571 -4.956 1.00 1.00 H new ATOM 0 HD2 ARG A 41 57.478 6.209 -6.852 1.00 1.00 H new ATOM 0 HD3 ARG A 41 58.871 6.477 -7.881 1.00 1.00 H new ATOM 0 HE ARG A 41 57.803 3.856 -6.999 1.00 1.00 H new ATOM 0 HH11 ARG A 41 60.407 5.708 -8.484 1.00 1.00 H new ATOM 0 HH12 ARG A 41 61.097 4.303 -9.303 1.00 1.00 H new ATOM 0 HH21 ARG A 41 58.719 2.083 -8.048 1.00 1.00 H new ATOM 0 HH22 ARG A 41 60.154 2.281 -9.059 1.00 1.00 H new ATOM 632 N HIS A 42 59.352 10.103 -3.489 1.00 1.00 N ATOM 633 CA HIS A 42 59.432 11.552 -3.278 1.00 1.00 C ATOM 634 C HIS A 42 60.276 11.842 -2.038 1.00 1.00 C ATOM 635 O HIS A 42 60.753 12.957 -1.825 1.00 1.00 O ATOM 636 CB HIS A 42 58.034 12.144 -3.086 1.00 1.00 C ATOM 637 CG HIS A 42 57.286 12.114 -4.389 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.676 10.967 -4.862 1.00 1.00 N ATOM 639 CD2 HIS A 42 57.037 13.087 -5.325 1.00 1.00 C ATOM 640 CE1 HIS A 42 56.094 11.271 -6.033 1.00 1.00 C ATOM 641 NE2 HIS A 42 56.284 12.553 -6.365 1.00 1.00 N ATOM 0 H HIS A 42 58.492 9.664 -3.161 1.00 1.00 H new ATOM 0 HA HIS A 42 59.892 12.007 -4.155 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.490 11.578 -2.330 1.00 1.00 H new ATOM 0 HB3 HIS A 42 58.110 13.169 -2.723 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.669 10.055 -4.404 1.00 1.00 H new ATOM 0 HD2 HIS A 42 57.374 14.111 -5.263 1.00 1.00 H new ATOM 0 HE1 HIS A 42 55.539 10.566 -6.634 1.00 1.00 H new ATOM 649 N LEU A 43 60.463 10.803 -1.243 1.00 1.00 N ATOM 650 CA LEU A 43 61.251 10.865 -0.026 1.00 1.00 C ATOM 651 C LEU A 43 62.734 10.703 -0.340 1.00 1.00 C ATOM 652 O LEU A 43 63.566 10.785 0.557 1.00 1.00 O ATOM 653 CB LEU A 43 60.819 9.766 0.944 1.00 1.00 C ATOM 654 CG LEU A 43 61.183 10.140 2.384 1.00 1.00 C ATOM 655 CD1 LEU A 43 60.362 11.359 2.838 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.893 8.949 3.310 1.00 1.00 C ATOM 0 H LEU A 43 60.067 9.881 -1.427 1.00 1.00 H new ATOM 0 HA LEU A 43 61.086 11.839 0.434 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.744 9.607 0.865 1.00 1.00 H new ATOM 0 HB3 LEU A 43 61.301 8.826 0.674 1.00 1.00 H new ATOM 0 HG LEU A 43 62.243 10.391 2.431 1.00 1.00 H new ATOM 0 HD11 LEU A 43 60.629 11.616 3.863 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.575 12.205 2.185 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.299 11.121 2.789 1.00 1.00 H new ATOM 0 HD21 LEU A 43 61.152 9.214 4.335 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.834 8.696 3.257 1.00 1.00 H new ATOM 0 HD23 LEU A 43 61.487 8.091 2.996 1.00 1.00 H new ATOM 668 N SER A 44 63.066 10.403 -1.595 1.00 1.00 N ATOM 669 CA SER A 44 64.453 10.149 -1.965 1.00 1.00 C ATOM 670 C SER A 44 65.367 11.323 -1.599 1.00 1.00 C ATOM 671 O SER A 44 66.461 11.091 -1.084 1.00 1.00 O ATOM 672 CB SER A 44 64.535 9.871 -3.466 1.00 1.00 C ATOM 673 OG SER A 44 65.889 9.960 -3.882 1.00 1.00 O ATOM 0 H SER A 44 62.400 10.331 -2.364 1.00 1.00 H new ATOM 0 HA SER A 44 64.798 9.280 -1.405 1.00 1.00 H new ATOM 0 HB2 SER A 44 64.138 8.880 -3.687 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.925 10.588 -4.015 1.00 1.00 H new ATOM 0 HG SER A 44 65.948 9.781 -4.844 1.00 1.00 H new ATOM 679 N ARG A 45 64.965 12.566 -1.859 1.00 1.00 N ATOM 680 CA ARG A 45 65.839 13.693 -1.529 1.00 1.00 C ATOM 681 C ARG A 45 66.127 13.739 -0.020 1.00 1.00 C ATOM 682 O ARG A 45 67.285 13.810 0.390 1.00 1.00 O ATOM 683 CB ARG A 45 65.156 14.997 -1.955 1.00 1.00 C ATOM 684 CG ARG A 45 65.167 15.095 -3.483 1.00 1.00 C ATOM 685 CD ARG A 45 64.446 16.371 -3.924 1.00 1.00 C ATOM 686 NE ARG A 45 64.458 16.480 -5.379 1.00 1.00 N ATOM 687 CZ ARG A 45 63.824 17.466 -5.997 1.00 1.00 C ATOM 688 NH1 ARG A 45 63.236 18.398 -5.299 1.00 1.00 N ATOM 689 NH2 ARG A 45 63.816 17.514 -7.301 1.00 1.00 N ATOM 0 H ARG A 45 64.071 12.815 -2.283 1.00 1.00 H new ATOM 0 HA ARG A 45 66.784 13.570 -2.058 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.131 15.023 -1.584 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.674 15.852 -1.520 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.194 15.101 -3.849 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.679 14.222 -3.916 1.00 1.00 H new ATOM 0 HD2 ARG A 45 63.418 16.360 -3.561 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.931 17.242 -3.483 1.00 1.00 H new ATOM 0 HE ARG A 45 64.963 15.786 -5.930 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.265 18.367 -4.280 1.00 1.00 H new ATOM 0 HH12 ARG A 45 62.747 19.158 -5.772 1.00 1.00 H new ATOM 0 HH21 ARG A 45 64.297 16.794 -7.841 1.00 1.00 H new ATOM 0 HH22 ARG A 45 63.329 18.271 -7.780 1.00 1.00 H new ATOM 703 N PHE A 46 65.071 13.692 0.793 1.00 1.00 N ATOM 704 CA PHE A 46 65.208 13.727 2.250 1.00 1.00 C ATOM 705 C PHE A 46 65.897 12.464 2.770 1.00 1.00 C ATOM 706 O PHE A 46 66.719 12.518 3.688 1.00 1.00 O ATOM 707 CB PHE A 46 63.826 13.857 2.894 1.00 1.00 C ATOM 708 CG PHE A 46 63.254 15.227 2.600 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.596 16.320 3.406 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.381 15.399 1.522 1.00 1.00 C ATOM 711 CE1 PHE A 46 63.061 17.586 3.134 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.845 16.664 1.248 1.00 1.00 C ATOM 713 CZ PHE A 46 62.184 17.758 2.055 1.00 1.00 C ATOM 0 H PHE A 46 64.107 13.629 0.465 1.00 1.00 H new ATOM 0 HA PHE A 46 65.823 14.587 2.514 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.161 13.084 2.509 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.900 13.707 3.971 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.272 16.187 4.237 1.00 1.00 H new ATOM 0 HD2 PHE A 46 62.119 14.556 0.900 1.00 1.00 H new ATOM 0 HE1 PHE A 46 63.324 18.429 3.756 1.00 1.00 H new ATOM 0 HE2 PHE A 46 61.171 16.796 0.415 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.770 18.733 1.845 1.00 1.00 H new ATOM 723 N TRP A 47 65.546 11.324 2.178 1.00 1.00 N ATOM 724 CA TRP A 47 66.122 10.046 2.586 1.00 1.00 C ATOM 725 C TRP A 47 67.627 10.005 2.341 1.00 1.00 C ATOM 726 O TRP A 47 68.386 9.537 3.189 1.00 1.00 O ATOM 727 CB TRP A 47 65.453 8.894 1.830 1.00 1.00 C ATOM 728 CG TRP A 47 66.049 7.604 2.283 1.00 1.00 C ATOM 729 CD1 TRP A 47 65.640 6.893 3.361 1.00 1.00 C ATOM 730 CD2 TRP A 47 67.149 6.859 1.691 1.00 1.00 C ATOM 731 NE1 TRP A 47 66.436 5.769 3.479 1.00 1.00 N ATOM 732 CE2 TRP A 47 67.377 5.700 2.468 1.00 1.00 C ATOM 733 CE3 TRP A 47 67.965 7.079 0.565 1.00 1.00 C ATOM 734 CZ2 TRP A 47 68.381 4.791 2.145 1.00 1.00 C ATOM 735 CZ3 TRP A 47 68.979 6.165 0.234 1.00 1.00 C ATOM 736 CH2 TRP A 47 69.186 5.023 1.020 1.00 1.00 C ATOM 0 H TRP A 47 64.869 11.260 1.418 1.00 1.00 H new ATOM 0 HA TRP A 47 65.944 9.936 3.656 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.379 8.897 2.014 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.593 9.017 0.756 1.00 1.00 H new ATOM 0 HD1 TRP A 47 64.827 7.160 4.019 1.00 1.00 H new ATOM 0 HE1 TRP A 47 66.341 5.075 4.221 1.00 1.00 H new ATOM 0 HE3 TRP A 47 67.811 7.955 -0.047 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 68.539 3.914 2.756 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 69.602 6.343 -0.630 1.00 1.00 H new ATOM 0 HH2 TRP A 47 69.965 4.322 0.759 1.00 1.00 H new ATOM 747 N ASN A 48 68.058 10.495 1.183 1.00 1.00 N ATOM 748 CA ASN A 48 69.483 10.499 0.854 1.00 1.00 C ATOM 749 C ASN A 48 70.260 11.378 1.830 1.00 1.00 C ATOM 750 O ASN A 48 71.345 11.014 2.282 1.00 1.00 O ATOM 751 CB ASN A 48 69.686 11.014 -0.576 1.00 1.00 C ATOM 752 CG ASN A 48 71.177 11.044 -0.934 1.00 1.00 C ATOM 753 OD1 ASN A 48 72.030 10.905 -0.059 1.00 1.00 O ATOM 754 ND2 ASN A 48 71.546 11.220 -2.179 1.00 1.00 N ATOM 0 H ASN A 48 67.452 10.890 0.464 1.00 1.00 H new ATOM 0 HA ASN A 48 69.857 9.478 0.930 1.00 1.00 H new ATOM 0 HB2 ASN A 48 69.151 10.374 -1.278 1.00 1.00 H new ATOM 0 HB3 ASN A 48 69.264 12.014 -0.671 1.00 1.00 H new ATOM 0 HD21 ASN A 48 72.537 11.241 -2.419 1.00 1.00 H new ATOM 0 HD22 ASN A 48 70.842 11.336 -2.908 1.00 1.00 H new