USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 254 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 17 GLN : amide:sc= -0.781 K(o=-0.78,f=-4.9!) USER MOD Single : A 19 ASN : amide:sc= -1.75! K(o=-1.7!,f=-0.019) USER MOD Single : A 20 SER OG : rot 78:sc= 0.514 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.587 K(o=-0.59,f=-6.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.0804 X(o=-0.08,f=0) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 364 N GLU A 16 -29.806 0.737 0.960 1.00 20.00 N ATOM 365 CA GLU A 16 -30.193 -0.651 0.758 1.00 20.00 C ATOM 366 C GLU A 16 -29.024 -1.581 1.039 1.00 20.00 C ATOM 367 O GLU A 16 -29.207 -2.667 1.573 1.00 20.00 O ATOM 368 CB GLU A 16 -30.693 -0.877 -0.668 1.00 20.00 C ATOM 369 CG GLU A 16 -31.942 -0.087 -1.025 1.00 20.00 C ATOM 370 CD GLU A 16 -32.415 -0.371 -2.432 1.00 20.00 C ATOM 371 OE1 GLU A 16 -31.710 0.012 -3.388 1.00 20.00 O ATOM 372 OE2 GLU A 16 -33.494 -0.975 -2.593 1.00 20.00 O ATOM 0 HA GLU A 16 -31.002 -0.873 1.454 1.00 20.00 H new ATOM 0 HB2 GLU A 16 -29.898 -0.613 -1.366 1.00 20.00 H new ATOM 0 HB3 GLU A 16 -30.897 -1.939 -0.805 1.00 20.00 H new ATOM 0 HG2 GLU A 16 -32.737 -0.330 -0.320 1.00 20.00 H new ATOM 0 HG3 GLU A 16 -31.738 0.979 -0.920 1.00 20.00 H new ATOM 379 N GLN A 17 -27.822 -1.132 0.695 1.00 20.00 N ATOM 380 CA GLN A 17 -26.611 -1.927 0.884 1.00 20.00 C ATOM 381 C GLN A 17 -26.456 -2.341 2.347 1.00 20.00 C ATOM 382 O GLN A 17 -26.006 -3.445 2.648 1.00 20.00 O ATOM 383 CB GLN A 17 -25.379 -1.131 0.435 1.00 20.00 C ATOM 384 CG GLN A 17 -24.081 -1.927 0.467 1.00 20.00 C ATOM 385 CD GLN A 17 -23.996 -2.975 -0.633 1.00 20.00 C ATOM 386 OE1 GLN A 17 -25.009 -3.512 -1.083 1.00 20.00 O ATOM 387 NE2 GLN A 17 -22.782 -3.278 -1.070 1.00 20.00 N ATOM 0 H GLN A 17 -27.658 -0.214 0.280 1.00 20.00 H new ATOM 0 HA GLN A 17 -26.697 -2.827 0.276 1.00 20.00 H new ATOM 0 HB2 GLN A 17 -25.545 -0.766 -0.579 1.00 20.00 H new ATOM 0 HB3 GLN A 17 -25.272 -0.255 1.075 1.00 20.00 H new ATOM 0 HG2 GLN A 17 -23.239 -1.241 0.373 1.00 20.00 H new ATOM 0 HG3 GLN A 17 -23.986 -2.417 1.436 1.00 20.00 H new ATOM 0 HE21 GLN A 17 -21.966 -2.812 -0.673 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -22.664 -3.977 -1.803 1.00 20.00 H new ATOM 396 N GLU A 18 -26.860 -1.457 3.250 1.00 20.00 N ATOM 397 CA GLU A 18 -26.730 -1.702 4.682 1.00 20.00 C ATOM 398 C GLU A 18 -27.742 -2.750 5.143 1.00 20.00 C ATOM 399 O GLU A 18 -27.458 -3.567 6.019 1.00 20.00 O ATOM 400 CB GLU A 18 -26.927 -0.390 5.456 1.00 20.00 C ATOM 401 CG GLU A 18 -26.646 -0.496 6.946 1.00 20.00 C ATOM 402 CD GLU A 18 -25.228 -0.935 7.242 1.00 20.00 C ATOM 403 OE1 GLU A 18 -24.296 -0.465 6.553 1.00 20.00 O ATOM 404 OE2 GLU A 18 -25.036 -1.761 8.158 1.00 20.00 O ATOM 0 H GLU A 18 -27.283 -0.559 3.015 1.00 20.00 H new ATOM 0 HA GLU A 18 -25.729 -2.085 4.882 1.00 20.00 H new ATOM 0 HB2 GLU A 18 -26.276 0.372 5.028 1.00 20.00 H new ATOM 0 HB3 GLU A 18 -27.952 -0.049 5.315 1.00 20.00 H new ATOM 0 HG2 GLU A 18 -26.829 0.470 7.416 1.00 20.00 H new ATOM 0 HG3 GLU A 18 -27.343 -1.205 7.394 1.00 20.00 H new ATOM 411 N ASN A 19 -28.916 -2.732 4.526 1.00 20.00 N ATOM 412 CA ASN A 19 -29.997 -3.641 4.908 1.00 20.00 C ATOM 413 C ASN A 19 -29.893 -4.962 4.156 1.00 20.00 C ATOM 414 O ASN A 19 -30.368 -5.992 4.625 1.00 20.00 O ATOM 415 CB ASN A 19 -31.369 -3.003 4.644 1.00 20.00 C ATOM 416 CG ASN A 19 -31.745 -1.928 5.652 1.00 20.00 C ATOM 417 OD1 ASN A 19 -32.924 -1.716 5.931 1.00 20.00 O ATOM 418 ND2 ASN A 19 -30.757 -1.236 6.197 1.00 20.00 N ATOM 0 H ASN A 19 -29.147 -2.100 3.759 1.00 20.00 H new ATOM 0 HA ASN A 19 -29.898 -3.836 5.976 1.00 20.00 H new ATOM 0 HB2 ASN A 19 -31.372 -2.569 3.644 1.00 20.00 H new ATOM 0 HB3 ASN A 19 -32.131 -3.782 4.655 1.00 20.00 H new ATOM 0 HD21 ASN A 19 -30.962 -0.499 6.872 1.00 20.00 H new ATOM 0 HD22 ASN A 19 -29.791 -1.439 5.942 1.00 20.00 H new ATOM 425 N SER A 20 -29.272 -4.927 2.986 1.00 20.00 N ATOM 426 CA SER A 20 -29.120 -6.117 2.160 1.00 20.00 C ATOM 427 C SER A 20 -27.828 -6.859 2.491 1.00 20.00 C ATOM 428 O SER A 20 -27.624 -7.990 2.045 1.00 20.00 O ATOM 429 CB SER A 20 -29.143 -5.738 0.679 1.00 20.00 C ATOM 430 OG SER A 20 -30.333 -5.037 0.352 1.00 20.00 O ATOM 0 H SER A 20 -28.863 -4.083 2.585 1.00 20.00 H new ATOM 0 HA SER A 20 -29.956 -6.783 2.372 1.00 20.00 H new ATOM 0 HB2 SER A 20 -28.276 -5.120 0.445 1.00 20.00 H new ATOM 0 HB3 SER A 20 -29.067 -6.638 0.068 1.00 20.00 H new ATOM 0 HG SER A 20 -30.257 -4.106 0.650 1.00 20.00 H new ATOM 436 N TYR A 21 -26.957 -6.216 3.263 1.00 20.00 N ATOM 437 CA TYR A 21 -25.676 -6.810 3.639 1.00 20.00 C ATOM 438 C TYR A 21 -25.880 -8.143 4.352 1.00 20.00 C ATOM 439 O TYR A 21 -25.092 -9.073 4.183 1.00 20.00 O ATOM 440 CB TYR A 21 -24.875 -5.855 4.532 1.00 20.00 C ATOM 441 CG TYR A 21 -23.475 -6.348 4.848 1.00 20.00 C ATOM 442 CD1 TYR A 21 -22.419 -6.100 3.977 1.00 20.00 C ATOM 443 CD2 TYR A 21 -23.207 -7.061 6.014 1.00 20.00 C ATOM 444 CE1 TYR A 21 -21.141 -6.550 4.256 1.00 20.00 C ATOM 445 CE2 TYR A 21 -21.932 -7.512 6.298 1.00 20.00 C ATOM 446 CZ TYR A 21 -20.904 -7.254 5.416 1.00 20.00 C ATOM 447 OH TYR A 21 -19.633 -7.704 5.699 1.00 20.00 O ATOM 0 H TYR A 21 -27.114 -5.282 3.641 1.00 20.00 H new ATOM 0 HA TYR A 21 -25.112 -6.990 2.724 1.00 20.00 H new ATOM 0 HB2 TYR A 21 -24.807 -4.884 4.042 1.00 20.00 H new ATOM 0 HB3 TYR A 21 -25.417 -5.704 5.465 1.00 20.00 H new ATOM 0 HD1 TYR A 21 -22.600 -5.547 3.067 1.00 20.00 H new ATOM 0 HD2 TYR A 21 -24.009 -7.265 6.708 1.00 20.00 H new ATOM 0 HE1 TYR A 21 -20.333 -6.350 3.568 1.00 20.00 H new ATOM 0 HE2 TYR A 21 -21.742 -8.064 7.207 1.00 20.00 H new ATOM 0 HH TYR A 21 -19.638 -8.181 6.555 1.00 20.00 H new ATOM 457 N ASN A 22 -26.950 -8.239 5.135 1.00 20.00 N ATOM 458 CA ASN A 22 -27.261 -9.468 5.859 1.00 20.00 C ATOM 459 C ASN A 22 -27.535 -10.623 4.898 1.00 20.00 C ATOM 460 O ASN A 22 -27.294 -11.784 5.229 1.00 20.00 O ATOM 461 CB ASN A 22 -28.448 -9.268 6.819 1.00 20.00 C ATOM 462 CG ASN A 22 -29.678 -8.649 6.172 1.00 20.00 C ATOM 463 OD1 ASN A 22 -29.957 -8.849 4.990 1.00 20.00 O ATOM 464 ND2 ASN A 22 -30.425 -7.886 6.953 1.00 20.00 N ATOM 0 H ASN A 22 -27.616 -7.481 5.285 1.00 20.00 H new ATOM 0 HA ASN A 22 -26.385 -9.724 6.455 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -28.723 -10.233 7.245 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -28.129 -8.634 7.646 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -31.263 -7.441 6.580 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -30.162 -7.743 7.928 1.00 20.00 H new ATOM 471 N GLU A 23 -28.014 -10.296 3.705 1.00 20.00 N ATOM 472 CA GLU A 23 -28.269 -11.294 2.677 1.00 20.00 C ATOM 473 C GLU A 23 -26.948 -11.761 2.074 1.00 20.00 C ATOM 474 O GLU A 23 -26.748 -12.949 1.822 1.00 20.00 O ATOM 475 CB GLU A 23 -29.177 -10.716 1.586 1.00 20.00 C ATOM 476 CG GLU A 23 -29.722 -11.760 0.629 1.00 20.00 C ATOM 477 CD GLU A 23 -30.667 -12.726 1.312 1.00 20.00 C ATOM 478 OE1 GLU A 23 -30.196 -13.735 1.870 1.00 20.00 O ATOM 479 OE2 GLU A 23 -31.894 -12.477 1.297 1.00 20.00 O ATOM 0 H GLU A 23 -28.235 -9.340 3.425 1.00 20.00 H new ATOM 0 HA GLU A 23 -28.775 -12.147 3.129 1.00 20.00 H new ATOM 0 HB2 GLU A 23 -30.012 -10.197 2.058 1.00 20.00 H new ATOM 0 HB3 GLU A 23 -28.619 -9.972 1.018 1.00 20.00 H new ATOM 0 HG2 GLU A 23 -30.243 -11.263 -0.190 1.00 20.00 H new ATOM 0 HG3 GLU A 23 -28.893 -12.315 0.189 1.00 20.00 H new ATOM 486 N TRP A 24 -26.039 -10.813 1.869 1.00 20.00 N ATOM 487 CA TRP A 24 -24.703 -11.126 1.370 1.00 20.00 C ATOM 488 C TRP A 24 -23.923 -11.916 2.412 1.00 20.00 C ATOM 489 O TRP A 24 -23.023 -12.687 2.082 1.00 20.00 O ATOM 490 CB TRP A 24 -23.944 -9.848 1.004 1.00 20.00 C ATOM 491 CG TRP A 24 -24.512 -9.134 -0.185 1.00 20.00 C ATOM 492 CD1 TRP A 24 -25.255 -7.989 -0.180 1.00 20.00 C ATOM 493 CD2 TRP A 24 -24.380 -9.522 -1.558 1.00 20.00 C ATOM 494 NE1 TRP A 24 -25.593 -7.641 -1.465 1.00 20.00 N ATOM 495 CE2 TRP A 24 -25.066 -8.566 -2.329 1.00 20.00 C ATOM 496 CE3 TRP A 24 -23.746 -10.585 -2.211 1.00 20.00 C ATOM 497 CZ2 TRP A 24 -25.135 -8.639 -3.717 1.00 20.00 C ATOM 498 CZ3 TRP A 24 -23.816 -10.656 -3.590 1.00 20.00 C ATOM 499 CH2 TRP A 24 -24.506 -9.688 -4.330 1.00 20.00 C ATOM 0 H TRP A 24 -26.203 -9.821 2.041 1.00 20.00 H new ATOM 0 HA TRP A 24 -24.809 -11.732 0.470 1.00 20.00 H new ATOM 0 HB2 TRP A 24 -23.951 -9.173 1.860 1.00 20.00 H new ATOM 0 HB3 TRP A 24 -22.902 -10.099 0.804 1.00 20.00 H new ATOM 0 HD1 TRP A 24 -25.536 -7.437 0.705 1.00 20.00 H new ATOM 0 HE1 TRP A 24 -26.146 -6.827 -1.733 1.00 20.00 H new ATOM 0 HE3 TRP A 24 -23.212 -11.336 -1.648 1.00 20.00 H new ATOM 0 HZ2 TRP A 24 -25.666 -7.894 -4.290 1.00 20.00 H new ATOM 0 HZ3 TRP A 24 -23.330 -11.472 -4.105 1.00 20.00 H new ATOM 0 HH2 TRP A 24 -24.542 -9.771 -5.406 1.00 20.00 H new ATOM 510 N LEU A 25 -24.280 -11.718 3.672 1.00 20.00 N ATOM 511 CA LEU A 25 -23.667 -12.448 4.770 1.00 20.00 C ATOM 512 C LEU A 25 -24.125 -13.903 4.737 1.00 20.00 C ATOM 513 O LEU A 25 -23.342 -14.815 4.988 1.00 20.00 O ATOM 514 CB LEU A 25 -24.029 -11.774 6.108 1.00 20.00 C ATOM 515 CG LEU A 25 -23.255 -12.240 7.355 1.00 20.00 C ATOM 516 CD1 LEU A 25 -23.763 -13.583 7.858 1.00 20.00 C ATOM 517 CD2 LEU A 25 -21.764 -12.315 7.063 1.00 20.00 C ATOM 0 H LEU A 25 -24.997 -11.052 3.960 1.00 20.00 H new ATOM 0 HA LEU A 25 -22.582 -12.432 4.666 1.00 20.00 H new ATOM 0 HB2 LEU A 25 -23.880 -10.700 5.998 1.00 20.00 H new ATOM 0 HB3 LEU A 25 -25.092 -11.931 6.290 1.00 20.00 H new ATOM 0 HG LEU A 25 -23.423 -11.503 8.141 1.00 20.00 H new ATOM 0 HD11 LEU A 25 -23.194 -13.881 8.739 1.00 20.00 H new ATOM 0 HD12 LEU A 25 -24.818 -13.498 8.119 1.00 20.00 H new ATOM 0 HD13 LEU A 25 -23.642 -14.334 7.077 1.00 20.00 H new ATOM 0 HD21 LEU A 25 -21.234 -12.646 7.956 1.00 20.00 H new ATOM 0 HD22 LEU A 25 -21.587 -13.023 6.253 1.00 20.00 H new ATOM 0 HD23 LEU A 25 -21.401 -11.330 6.770 1.00 20.00 H new ATOM 529 N ARG A 26 -25.389 -14.116 4.389 1.00 20.00 N ATOM 530 CA ARG A 26 -25.949 -15.464 4.307 1.00 20.00 C ATOM 531 C ARG A 26 -25.287 -16.255 3.184 1.00 20.00 C ATOM 532 O ARG A 26 -25.328 -17.487 3.164 1.00 20.00 O ATOM 533 CB ARG A 26 -27.459 -15.406 4.074 1.00 20.00 C ATOM 534 CG ARG A 26 -28.224 -14.701 5.181 1.00 20.00 C ATOM 535 CD ARG A 26 -29.709 -14.610 4.868 1.00 20.00 C ATOM 536 NE ARG A 26 -30.378 -15.908 4.957 1.00 20.00 N ATOM 537 CZ ARG A 26 -31.366 -16.292 4.149 1.00 20.00 C ATOM 538 NH1 ARG A 26 -31.704 -15.553 3.099 1.00 20.00 N ATOM 539 NH2 ARG A 26 -31.993 -17.438 4.369 1.00 20.00 N ATOM 0 H ARG A 26 -26.048 -13.372 4.158 1.00 20.00 H new ATOM 0 HA ARG A 26 -25.755 -15.966 5.255 1.00 20.00 H new ATOM 0 HB2 ARG A 26 -27.652 -14.896 3.130 1.00 20.00 H new ATOM 0 HB3 ARG A 26 -27.841 -16.422 3.972 1.00 20.00 H new ATOM 0 HG2 ARG A 26 -28.082 -15.237 6.120 1.00 20.00 H new ATOM 0 HG3 ARG A 26 -27.820 -13.699 5.322 1.00 20.00 H new ATOM 0 HD2 ARG A 26 -30.181 -13.913 5.560 1.00 20.00 H new ATOM 0 HD3 ARG A 26 -29.842 -14.204 3.865 1.00 20.00 H new ATOM 0 HE ARG A 26 -30.070 -16.558 5.680 1.00 20.00 H new ATOM 0 HH11 ARG A 26 -31.206 -14.684 2.906 1.00 20.00 H new ATOM 0 HH12 ARG A 26 -32.461 -15.854 2.486 1.00 20.00 H new ATOM 0 HH21 ARG A 26 -31.720 -18.026 5.156 1.00 20.00 H new ATOM 0 HH22 ARG A 26 -32.749 -17.732 3.751 1.00 20.00 H new ATOM 553 N ALA A 27 -24.659 -15.533 2.263 1.00 20.00 N ATOM 554 CA ALA A 27 -23.985 -16.143 1.127 1.00 20.00 C ATOM 555 C ALA A 27 -22.732 -16.895 1.560 1.00 20.00 C ATOM 556 O ALA A 27 -22.180 -17.681 0.793 1.00 20.00 O ATOM 557 CB ALA A 27 -23.631 -15.088 0.094 1.00 20.00 C ATOM 0 H ALA A 27 -24.604 -14.515 2.284 1.00 20.00 H new ATOM 0 HA ALA A 27 -24.671 -16.863 0.681 1.00 20.00 H new ATOM 0 HB1 ALA A 27 -23.127 -15.560 -0.750 1.00 20.00 H new ATOM 0 HB2 ALA A 27 -24.541 -14.599 -0.254 1.00 20.00 H new ATOM 0 HB3 ALA A 27 -22.970 -14.347 0.543 1.00 20.00 H new ATOM 563 N LYS A 28 -22.284 -16.652 2.789 1.00 20.00 N ATOM 564 CA LYS A 28 -21.117 -17.353 3.318 1.00 20.00 C ATOM 565 C LYS A 28 -21.496 -18.778 3.718 1.00 20.00 C ATOM 566 O LYS A 28 -20.636 -19.649 3.854 1.00 20.00 O ATOM 567 CB LYS A 28 -20.509 -16.610 4.520 1.00 20.00 C ATOM 568 CG LYS A 28 -21.255 -16.827 5.830 1.00 20.00 C ATOM 569 CD LYS A 28 -20.545 -16.156 6.997 1.00 20.00 C ATOM 570 CE LYS A 28 -21.250 -16.440 8.315 1.00 20.00 C ATOM 571 NZ LYS A 28 -20.516 -15.879 9.480 1.00 20.00 N ATOM 0 H LYS A 28 -22.706 -15.982 3.432 1.00 20.00 H new ATOM 0 HA LYS A 28 -20.364 -17.388 2.531 1.00 20.00 H new ATOM 0 HB2 LYS A 28 -19.475 -16.931 4.646 1.00 20.00 H new ATOM 0 HB3 LYS A 28 -20.487 -15.543 4.300 1.00 20.00 H new ATOM 0 HG2 LYS A 28 -22.267 -16.431 5.743 1.00 20.00 H new ATOM 0 HG3 LYS A 28 -21.346 -17.896 6.025 1.00 20.00 H new ATOM 0 HD2 LYS A 28 -19.515 -16.510 7.050 1.00 20.00 H new ATOM 0 HD3 LYS A 28 -20.504 -15.080 6.829 1.00 20.00 H new ATOM 0 HE2 LYS A 28 -22.255 -16.019 8.285 1.00 20.00 H new ATOM 0 HE3 LYS A 28 -21.359 -17.517 8.441 1.00 20.00 H new ATOM 0 HZ1 LYS A 28 -21.034 -16.098 10.355 1.00 20.00 H new ATOM 0 HZ2 LYS A 28 -19.566 -16.299 9.526 1.00 20.00 H new ATOM 0 HZ3 LYS A 28 -20.434 -14.848 9.375 1.00 20.00 H new ATOM 585 N VAL A 29 -22.792 -19.004 3.905 1.00 20.00 N ATOM 586 CA VAL A 29 -23.304 -20.321 4.256 1.00 20.00 C ATOM 587 C VAL A 29 -23.447 -21.168 2.999 1.00 20.00 C ATOM 588 O VAL A 29 -23.166 -22.367 2.997 1.00 20.00 O ATOM 589 CB VAL A 29 -24.669 -20.219 4.971 1.00 20.00 C ATOM 590 CG1 VAL A 29 -25.205 -21.596 5.334 1.00 20.00 C ATOM 591 CG2 VAL A 29 -24.555 -19.341 6.209 1.00 20.00 C ATOM 0 H VAL A 29 -23.511 -18.285 3.818 1.00 20.00 H new ATOM 0 HA VAL A 29 -22.596 -20.790 4.939 1.00 20.00 H new ATOM 0 HB VAL A 29 -25.378 -19.758 4.283 1.00 20.00 H new ATOM 0 HG11 VAL A 29 -26.167 -21.491 5.836 1.00 20.00 H new ATOM 0 HG12 VAL A 29 -25.331 -22.188 4.427 1.00 20.00 H new ATOM 0 HG13 VAL A 29 -24.501 -22.097 5.999 1.00 20.00 H new ATOM 0 HG21 VAL A 29 -25.525 -19.279 6.702 1.00 20.00 H new ATOM 0 HG22 VAL A 29 -23.826 -19.773 6.895 1.00 20.00 H new ATOM 0 HG23 VAL A 29 -24.232 -18.342 5.918 1.00 20.00 H new ATOM 772 N HIS A 42 -16.581 -7.996 -14.470 1.00 20.00 N ATOM 773 CA HIS A 42 -17.564 -6.925 -14.426 1.00 20.00 C ATOM 774 C HIS A 42 -18.887 -7.404 -15.002 1.00 20.00 C ATOM 775 O HIS A 42 -19.945 -6.927 -14.608 1.00 20.00 O ATOM 776 CB HIS A 42 -17.070 -5.657 -15.157 1.00 20.00 C ATOM 777 CG HIS A 42 -16.842 -5.808 -16.639 1.00 20.00 C ATOM 778 ND1 HIS A 42 -15.587 -5.891 -17.205 1.00 20.00 N ATOM 779 CD2 HIS A 42 -17.718 -5.846 -17.674 1.00 20.00 C ATOM 780 CE1 HIS A 42 -15.703 -5.971 -18.518 1.00 20.00 C ATOM 781 NE2 HIS A 42 -16.983 -5.948 -18.827 1.00 20.00 N ATOM 0 HA HIS A 42 -17.713 -6.652 -13.381 1.00 20.00 H new ATOM 0 HB2 HIS A 42 -17.798 -4.861 -14.999 1.00 20.00 H new ATOM 0 HB3 HIS A 42 -16.137 -5.333 -14.695 1.00 20.00 H new ATOM 0 HD2 HIS A 42 -18.795 -5.804 -17.603 1.00 20.00 H new ATOM 0 HE1 HIS A 42 -14.886 -6.043 -19.220 1.00 20.00 H new ATOM 0 HE2 HIS A 42 -17.366 -5.998 -19.771 1.00 20.00 H new ATOM 790 N ASP A 43 -18.814 -8.381 -15.907 1.00 20.00 N ATOM 791 CA ASP A 43 -20.010 -8.941 -16.542 1.00 20.00 C ATOM 792 C ASP A 43 -20.936 -9.558 -15.503 1.00 20.00 C ATOM 793 O ASP A 43 -22.150 -9.625 -15.694 1.00 20.00 O ATOM 794 CB ASP A 43 -19.640 -9.998 -17.588 1.00 20.00 C ATOM 795 CG ASP A 43 -18.873 -9.424 -18.760 1.00 20.00 C ATOM 796 OD1 ASP A 43 -19.505 -8.839 -19.663 1.00 20.00 O ATOM 797 OD2 ASP A 43 -17.633 -9.555 -18.783 1.00 20.00 O ATOM 0 H ASP A 43 -17.938 -8.802 -16.218 1.00 20.00 H new ATOM 0 HA ASP A 43 -20.527 -8.121 -17.040 1.00 20.00 H new ATOM 0 HB2 ASP A 43 -19.041 -10.776 -17.115 1.00 20.00 H new ATOM 0 HB3 ASP A 43 -20.550 -10.474 -17.954 1.00 20.00 H new ATOM 802 N GLU A 44 -20.351 -9.994 -14.399 1.00 20.00 N ATOM 803 CA GLU A 44 -21.101 -10.608 -13.318 1.00 20.00 C ATOM 804 C GLU A 44 -22.000 -9.570 -12.645 1.00 20.00 C ATOM 805 O GLU A 44 -23.124 -9.867 -12.232 1.00 20.00 O ATOM 806 CB GLU A 44 -20.122 -11.202 -12.301 1.00 20.00 C ATOM 807 CG GLU A 44 -20.770 -12.102 -11.269 1.00 20.00 C ATOM 808 CD GLU A 44 -21.373 -13.340 -11.890 1.00 20.00 C ATOM 809 OE1 GLU A 44 -20.611 -14.262 -12.253 1.00 20.00 O ATOM 810 OE2 GLU A 44 -22.614 -13.399 -12.015 1.00 20.00 O ATOM 0 H GLU A 44 -19.347 -9.932 -14.228 1.00 20.00 H new ATOM 0 HA GLU A 44 -21.732 -11.402 -13.718 1.00 20.00 H new ATOM 0 HB2 GLU A 44 -19.360 -11.770 -12.835 1.00 20.00 H new ATOM 0 HB3 GLU A 44 -19.611 -10.388 -11.787 1.00 20.00 H new ATOM 0 HG2 GLU A 44 -20.027 -12.395 -10.527 1.00 20.00 H new ATOM 0 HG3 GLU A 44 -21.546 -11.547 -10.742 1.00 20.00 H new ATOM 817 N VAL A 45 -21.491 -8.349 -12.556 1.00 20.00 N ATOM 818 CA VAL A 45 -22.183 -7.267 -11.872 1.00 20.00 C ATOM 819 C VAL A 45 -23.071 -6.473 -12.837 1.00 20.00 C ATOM 820 O VAL A 45 -24.084 -5.895 -12.431 1.00 20.00 O ATOM 821 CB VAL A 45 -21.173 -6.317 -11.199 1.00 20.00 C ATOM 822 CG1 VAL A 45 -21.877 -5.337 -10.278 1.00 20.00 C ATOM 823 CG2 VAL A 45 -20.119 -7.108 -10.439 1.00 20.00 C ATOM 0 H VAL A 45 -20.591 -8.082 -12.954 1.00 20.00 H new ATOM 0 HA VAL A 45 -22.818 -7.717 -11.109 1.00 20.00 H new ATOM 0 HB VAL A 45 -20.675 -5.744 -11.981 1.00 20.00 H new ATOM 0 HG11 VAL A 45 -21.141 -4.679 -9.816 1.00 20.00 H new ATOM 0 HG12 VAL A 45 -22.586 -4.742 -10.854 1.00 20.00 H new ATOM 0 HG13 VAL A 45 -22.410 -5.886 -9.502 1.00 20.00 H new ATOM 0 HG21 VAL A 45 -19.415 -6.420 -9.971 1.00 20.00 H new ATOM 0 HG22 VAL A 45 -20.601 -7.712 -9.671 1.00 20.00 H new ATOM 0 HG23 VAL A 45 -19.584 -7.759 -11.130 1.00 20.00 H new ATOM 833 N GLU A 46 -22.683 -6.461 -14.117 1.00 20.00 N ATOM 834 CA GLU A 46 -23.406 -5.712 -15.156 1.00 20.00 C ATOM 835 C GLU A 46 -24.900 -6.010 -15.146 1.00 20.00 C ATOM 836 O GLU A 46 -25.711 -5.129 -15.417 1.00 20.00 O ATOM 837 CB GLU A 46 -22.863 -6.033 -16.553 1.00 20.00 C ATOM 838 CG GLU A 46 -21.424 -5.606 -16.783 1.00 20.00 C ATOM 839 CD GLU A 46 -21.232 -4.107 -16.688 1.00 20.00 C ATOM 840 OE1 GLU A 46 -21.605 -3.398 -17.645 1.00 20.00 O ATOM 841 OE2 GLU A 46 -20.689 -3.632 -15.670 1.00 20.00 O ATOM 0 H GLU A 46 -21.866 -6.965 -14.462 1.00 20.00 H new ATOM 0 HA GLU A 46 -23.251 -4.658 -14.927 1.00 20.00 H new ATOM 0 HB2 GLU A 46 -22.941 -7.107 -16.721 1.00 20.00 H new ATOM 0 HB3 GLU A 46 -23.496 -5.547 -17.295 1.00 20.00 H new ATOM 0 HG2 GLU A 46 -20.783 -6.096 -16.050 1.00 20.00 H new ATOM 0 HG3 GLU A 46 -21.102 -5.947 -17.767 1.00 20.00 H new ATOM 848 N ARG A 47 -25.255 -7.250 -14.826 1.00 20.00 N ATOM 849 CA ARG A 47 -26.652 -7.680 -14.844 1.00 20.00 C ATOM 850 C ARG A 47 -27.512 -6.803 -13.930 1.00 20.00 C ATOM 851 O ARG A 47 -28.694 -6.585 -14.194 1.00 20.00 O ATOM 852 CB ARG A 47 -26.767 -9.153 -14.425 1.00 20.00 C ATOM 853 CG ARG A 47 -26.602 -9.388 -12.929 1.00 20.00 C ATOM 854 CD ARG A 47 -26.803 -10.850 -12.561 1.00 20.00 C ATOM 855 NE ARG A 47 -25.629 -11.666 -12.865 1.00 20.00 N ATOM 856 CZ ARG A 47 -25.609 -12.652 -13.760 1.00 20.00 C ATOM 857 NH1 ARG A 47 -26.667 -12.887 -14.527 1.00 20.00 N ATOM 858 NH2 ARG A 47 -24.521 -13.401 -13.894 1.00 20.00 N ATOM 0 H ARG A 47 -24.595 -7.977 -14.550 1.00 20.00 H new ATOM 0 HA ARG A 47 -27.021 -7.573 -15.864 1.00 20.00 H new ATOM 0 HB2 ARG A 47 -27.740 -9.534 -14.737 1.00 20.00 H new ATOM 0 HB3 ARG A 47 -26.013 -9.731 -14.958 1.00 20.00 H new ATOM 0 HG2 ARG A 47 -25.607 -9.069 -12.619 1.00 20.00 H new ATOM 0 HG3 ARG A 47 -27.319 -8.774 -12.383 1.00 20.00 H new ATOM 0 HD2 ARG A 47 -27.030 -10.927 -11.498 1.00 20.00 H new ATOM 0 HD3 ARG A 47 -27.665 -11.243 -13.100 1.00 20.00 H new ATOM 0 HE ARG A 47 -24.767 -11.467 -12.357 1.00 20.00 H new ATOM 0 HH11 ARG A 47 -27.503 -12.310 -14.433 1.00 20.00 H new ATOM 0 HH12 ARG A 47 -26.644 -13.644 -15.210 1.00 20.00 H new ATOM 0 HH21 ARG A 47 -23.703 -13.221 -13.312 1.00 20.00 H new ATOM 0 HH22 ARG A 47 -24.503 -14.157 -14.579 1.00 20.00 H new ATOM 872 N ARG A 48 -26.908 -6.295 -12.864 1.00 20.00 N ATOM 873 CA ARG A 48 -27.612 -5.438 -11.922 1.00 20.00 C ATOM 874 C ARG A 48 -27.462 -3.977 -12.327 1.00 20.00 C ATOM 875 O ARG A 48 -28.410 -3.196 -12.256 1.00 20.00 O ATOM 876 CB ARG A 48 -27.079 -5.647 -10.502 1.00 20.00 C ATOM 877 CG ARG A 48 -27.209 -7.079 -10.004 1.00 20.00 C ATOM 878 CD ARG A 48 -26.747 -7.212 -8.562 1.00 20.00 C ATOM 879 NE ARG A 48 -26.826 -8.593 -8.088 1.00 20.00 N ATOM 880 CZ ARG A 48 -27.248 -8.943 -6.875 1.00 20.00 C ATOM 881 NH1 ARG A 48 -27.620 -8.016 -6.000 1.00 20.00 N ATOM 882 NH2 ARG A 48 -27.285 -10.222 -6.532 1.00 20.00 N ATOM 0 H ARG A 48 -25.929 -6.463 -12.630 1.00 20.00 H new ATOM 0 HA ARG A 48 -28.669 -5.703 -11.938 1.00 20.00 H new ATOM 0 HB2 ARG A 48 -26.029 -5.355 -10.471 1.00 20.00 H new ATOM 0 HB3 ARG A 48 -27.614 -4.985 -9.821 1.00 20.00 H new ATOM 0 HG2 ARG A 48 -28.247 -7.401 -10.086 1.00 20.00 H new ATOM 0 HG3 ARG A 48 -26.619 -7.741 -10.638 1.00 20.00 H new ATOM 0 HD2 ARG A 48 -25.720 -6.857 -8.476 1.00 20.00 H new ATOM 0 HD3 ARG A 48 -27.359 -6.574 -7.925 1.00 20.00 H new ATOM 0 HE ARG A 48 -26.540 -9.335 -8.727 1.00 20.00 H new ATOM 0 HH11 ARG A 48 -27.583 -7.029 -6.256 1.00 20.00 H new ATOM 0 HH12 ARG A 48 -27.942 -8.291 -5.072 1.00 20.00 H new ATOM 0 HH21 ARG A 48 -26.990 -10.937 -7.197 1.00 20.00 H new ATOM 0 HH22 ARG A 48 -27.608 -10.492 -5.603 1.00 20.00 H new ATOM 896 N MET A 49 -26.263 -3.622 -12.775 1.00 20.00 N ATOM 897 CA MET A 49 -25.955 -2.246 -13.147 1.00 20.00 C ATOM 898 C MET A 49 -26.780 -1.797 -14.346 1.00 20.00 C ATOM 899 O MET A 49 -27.276 -0.674 -14.371 1.00 20.00 O ATOM 900 CB MET A 49 -24.465 -2.092 -13.447 1.00 20.00 C ATOM 901 CG MET A 49 -23.583 -2.327 -12.234 1.00 20.00 C ATOM 902 SD MET A 49 -23.961 -1.203 -10.875 1.00 20.00 S ATOM 903 CE MET A 49 -22.856 -1.820 -9.606 1.00 20.00 C ATOM 0 H MET A 49 -25.485 -4.272 -12.890 1.00 20.00 H new ATOM 0 HA MET A 49 -26.213 -1.609 -12.301 1.00 20.00 H new ATOM 0 HB2 MET A 49 -24.185 -2.793 -14.233 1.00 20.00 H new ATOM 0 HB3 MET A 49 -24.281 -1.090 -13.834 1.00 20.00 H new ATOM 0 HG2 MET A 49 -23.705 -3.356 -11.895 1.00 20.00 H new ATOM 0 HG3 MET A 49 -22.538 -2.207 -12.520 1.00 20.00 H new ATOM 0 HE1 MET A 49 -22.973 -1.225 -8.700 1.00 20.00 H new ATOM 0 HE2 MET A 49 -23.096 -2.861 -9.390 1.00 20.00 H new ATOM 0 HE3 MET A 49 -21.826 -1.750 -9.955 1.00 20.00 H new ATOM 913 N ALA A 50 -26.945 -2.682 -15.320 1.00 20.00 N ATOM 914 CA ALA A 50 -27.717 -2.372 -16.519 1.00 20.00 C ATOM 915 C ALA A 50 -29.160 -2.024 -16.170 1.00 20.00 C ATOM 916 O ALA A 50 -29.817 -1.263 -16.880 1.00 20.00 O ATOM 917 CB ALA A 50 -27.676 -3.541 -17.486 1.00 20.00 C ATOM 0 H ALA A 50 -26.554 -3.624 -15.304 1.00 20.00 H new ATOM 0 HA ALA A 50 -27.267 -1.501 -16.996 1.00 20.00 H new ATOM 0 HB1 ALA A 50 -28.256 -3.297 -18.376 1.00 20.00 H new ATOM 0 HB2 ALA A 50 -26.643 -3.743 -17.769 1.00 20.00 H new ATOM 0 HB3 ALA A 50 -28.100 -4.424 -17.008 1.00 20.00 H new ATOM 923 N GLU A 51 -29.640 -2.592 -15.076 1.00 20.00 N ATOM 924 CA GLU A 51 -30.981 -2.315 -14.585 1.00 20.00 C ATOM 925 C GLU A 51 -31.010 -1.001 -13.813 1.00 20.00 C ATOM 926 O GLU A 51 -31.884 -0.163 -14.024 1.00 20.00 O ATOM 927 CB GLU A 51 -31.458 -3.454 -13.685 1.00 20.00 C ATOM 928 CG GLU A 51 -31.766 -4.743 -14.427 1.00 20.00 C ATOM 929 CD GLU A 51 -32.988 -4.623 -15.308 1.00 20.00 C ATOM 930 OE1 GLU A 51 -34.110 -4.511 -14.765 1.00 20.00 O ATOM 931 OE2 GLU A 51 -32.838 -4.638 -16.548 1.00 20.00 O ATOM 0 H GLU A 51 -29.115 -3.255 -14.505 1.00 20.00 H new ATOM 0 HA GLU A 51 -31.649 -2.232 -15.442 1.00 20.00 H new ATOM 0 HB2 GLU A 51 -30.694 -3.653 -12.934 1.00 20.00 H new ATOM 0 HB3 GLU A 51 -32.352 -3.131 -13.152 1.00 20.00 H new ATOM 0 HG2 GLU A 51 -30.907 -5.022 -15.038 1.00 20.00 H new ATOM 0 HG3 GLU A 51 -31.919 -5.546 -13.706 1.00 20.00 H new ATOM 938 N ARG A 52 -30.034 -0.820 -12.934 1.00 20.00 N ATOM 939 CA ARG A 52 -29.975 0.362 -12.082 1.00 20.00 C ATOM 940 C ARG A 52 -29.681 1.615 -12.899 1.00 20.00 C ATOM 941 O ARG A 52 -30.334 2.647 -12.734 1.00 20.00 O ATOM 942 CB ARG A 52 -28.912 0.185 -10.992 1.00 20.00 C ATOM 943 CG ARG A 52 -29.217 -0.920 -9.983 1.00 20.00 C ATOM 944 CD ARG A 52 -30.401 -0.575 -9.088 1.00 20.00 C ATOM 945 NE ARG A 52 -31.678 -0.592 -9.803 1.00 20.00 N ATOM 946 CZ ARG A 52 -32.786 0.004 -9.363 1.00 20.00 C ATOM 947 NH1 ARG A 52 -32.783 0.657 -8.207 1.00 20.00 N ATOM 948 NH2 ARG A 52 -33.902 -0.058 -10.076 1.00 20.00 N ATOM 0 H ARG A 52 -29.269 -1.479 -12.791 1.00 20.00 H new ATOM 0 HA ARG A 52 -30.950 0.482 -11.610 1.00 20.00 H new ATOM 0 HB2 ARG A 52 -27.955 -0.029 -11.467 1.00 20.00 H new ATOM 0 HB3 ARG A 52 -28.799 1.128 -10.456 1.00 20.00 H new ATOM 0 HG2 ARG A 52 -29.425 -1.848 -10.516 1.00 20.00 H new ATOM 0 HG3 ARG A 52 -28.337 -1.098 -9.365 1.00 20.00 H new ATOM 0 HD2 ARG A 52 -30.444 -1.284 -8.261 1.00 20.00 H new ATOM 0 HD3 ARG A 52 -30.246 0.413 -8.654 1.00 20.00 H new ATOM 0 HE ARG A 52 -31.723 -1.090 -10.692 1.00 20.00 H new ATOM 0 HH11 ARG A 52 -31.930 0.705 -7.650 1.00 20.00 H new ATOM 0 HH12 ARG A 52 -33.634 1.111 -7.876 1.00 20.00 H new ATOM 0 HH21 ARG A 52 -33.913 -0.562 -10.963 1.00 20.00 H new ATOM 0 HH22 ARG A 52 -34.749 0.399 -9.738 1.00 20.00 H new ATOM 962 N PHE A 53 -28.710 1.514 -13.796 1.00 20.00 N ATOM 963 CA PHE A 53 -28.300 2.645 -14.611 1.00 20.00 C ATOM 964 C PHE A 53 -29.341 2.972 -15.667 1.00 20.00 C ATOM 965 O PHE A 53 -29.364 4.081 -16.191 1.00 20.00 O ATOM 966 CB PHE A 53 -26.949 2.373 -15.270 1.00 20.00 C ATOM 967 CG PHE A 53 -25.775 2.596 -14.353 1.00 20.00 C ATOM 968 CD1 PHE A 53 -25.521 1.735 -13.295 1.00 20.00 C ATOM 969 CD2 PHE A 53 -24.924 3.672 -14.554 1.00 20.00 C ATOM 970 CE1 PHE A 53 -24.445 1.948 -12.456 1.00 20.00 C ATOM 971 CE2 PHE A 53 -23.846 3.888 -13.716 1.00 20.00 C ATOM 972 CZ PHE A 53 -23.605 3.024 -12.667 1.00 20.00 C ATOM 0 H PHE A 53 -28.190 0.655 -13.977 1.00 20.00 H new ATOM 0 HA PHE A 53 -28.203 3.508 -13.952 1.00 20.00 H new ATOM 0 HB2 PHE A 53 -26.929 1.344 -15.628 1.00 20.00 H new ATOM 0 HB3 PHE A 53 -26.844 3.016 -16.144 1.00 20.00 H new ATOM 0 HD1 PHE A 53 -26.171 0.890 -13.126 1.00 20.00 H new ATOM 0 HD2 PHE A 53 -25.106 4.350 -15.375 1.00 20.00 H new ATOM 0 HE1 PHE A 53 -24.260 1.272 -11.634 1.00 20.00 H new ATOM 0 HE2 PHE A 53 -23.193 4.732 -13.882 1.00 20.00 H new ATOM 0 HZ PHE A 53 -22.762 3.189 -12.013 1.00 20.00 H new ATOM 982 N ALA A 54 -30.207 2.010 -15.967 1.00 20.00 N ATOM 983 CA ALA A 54 -31.287 2.227 -16.922 1.00 20.00 C ATOM 984 C ALA A 54 -32.179 3.374 -16.466 1.00 20.00 C ATOM 985 O ALA A 54 -32.624 4.192 -17.271 1.00 20.00 O ATOM 986 CB ALA A 54 -32.107 0.958 -17.096 1.00 20.00 C ATOM 0 H ALA A 54 -30.182 1.074 -15.563 1.00 20.00 H new ATOM 0 HA ALA A 54 -30.847 2.490 -17.884 1.00 20.00 H new ATOM 0 HB1 ALA A 54 -32.909 1.138 -17.812 1.00 20.00 H new ATOM 0 HB2 ALA A 54 -31.465 0.158 -17.464 1.00 20.00 H new ATOM 0 HB3 ALA A 54 -32.536 0.668 -16.137 1.00 20.00 H new ATOM 992 N LYS A 55 -32.410 3.438 -15.164 1.00 20.00 N ATOM 993 CA LYS A 55 -33.224 4.491 -14.578 1.00 20.00 C ATOM 994 C LYS A 55 -32.472 5.823 -14.582 1.00 20.00 C ATOM 995 O LYS A 55 -33.080 6.893 -14.656 1.00 20.00 O ATOM 996 CB LYS A 55 -33.628 4.100 -13.150 1.00 20.00 C ATOM 997 CG LYS A 55 -34.463 5.148 -12.427 1.00 20.00 C ATOM 998 CD LYS A 55 -34.923 4.650 -11.071 1.00 20.00 C ATOM 999 CE LYS A 55 -35.701 5.718 -10.319 1.00 20.00 C ATOM 1000 NZ LYS A 55 -36.229 5.221 -9.022 1.00 20.00 N ATOM 0 H LYS A 55 -32.042 2.768 -14.489 1.00 20.00 H new ATOM 0 HA LYS A 55 -34.125 4.615 -15.178 1.00 20.00 H new ATOM 0 HB2 LYS A 55 -34.190 3.166 -13.186 1.00 20.00 H new ATOM 0 HB3 LYS A 55 -32.726 3.907 -12.569 1.00 20.00 H new ATOM 0 HG2 LYS A 55 -33.878 6.059 -12.302 1.00 20.00 H new ATOM 0 HG3 LYS A 55 -35.330 5.407 -13.035 1.00 20.00 H new ATOM 0 HD2 LYS A 55 -35.548 3.766 -11.200 1.00 20.00 H new ATOM 0 HD3 LYS A 55 -34.058 4.346 -10.482 1.00 20.00 H new ATOM 0 HE2 LYS A 55 -35.055 6.578 -10.141 1.00 20.00 H new ATOM 0 HE3 LYS A 55 -36.529 6.065 -10.937 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 -36.752 5.983 -8.545 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 -36.867 4.417 -9.192 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 -35.438 4.914 -8.420 1.00 20.00 H new ATOM 1014 N MET A 56 -31.149 5.739 -14.523 1.00 20.00 N ATOM 1015 CA MET A 56 -30.292 6.921 -14.470 1.00 20.00 C ATOM 1016 C MET A 56 -29.870 7.371 -15.870 1.00 20.00 C ATOM 1017 O MET A 56 -29.045 8.274 -16.016 1.00 20.00 O ATOM 1018 CB MET A 56 -29.042 6.626 -13.635 1.00 20.00 C ATOM 1019 CG MET A 56 -29.327 6.220 -12.196 1.00 20.00 C ATOM 1020 SD MET A 56 -27.826 5.785 -11.292 1.00 20.00 S ATOM 1021 CE MET A 56 -28.511 5.403 -9.681 1.00 20.00 C ATOM 0 H MET A 56 -30.640 4.855 -14.510 1.00 20.00 H new ATOM 0 HA MET A 56 -30.866 7.725 -14.008 1.00 20.00 H new ATOM 0 HB2 MET A 56 -28.477 5.830 -14.119 1.00 20.00 H new ATOM 0 HB3 MET A 56 -28.406 7.511 -13.631 1.00 20.00 H new ATOM 0 HG2 MET A 56 -29.832 7.039 -11.684 1.00 20.00 H new ATOM 0 HG3 MET A 56 -30.010 5.371 -12.190 1.00 20.00 H new ATOM 0 HE1 MET A 56 -27.708 5.115 -9.003 1.00 20.00 H new ATOM 0 HE2 MET A 56 -29.022 6.281 -9.285 1.00 20.00 H new ATOM 0 HE3 MET A 56 -29.221 4.581 -9.773 1.00 20.00 H new ATOM 1031 N ARG A 57 -30.421 6.733 -16.895 1.00 20.00 N ATOM 1032 CA ARG A 57 -30.043 7.042 -18.272 1.00 20.00 C ATOM 1033 C ARG A 57 -30.876 8.174 -18.852 1.00 20.00 C ATOM 1034 O ARG A 57 -30.464 8.822 -19.813 1.00 20.00 O ATOM 1035 CB ARG A 57 -30.163 5.806 -19.166 1.00 20.00 C ATOM 1036 CG ARG A 57 -28.958 4.884 -19.089 1.00 20.00 C ATOM 1037 CD ARG A 57 -29.138 3.656 -19.966 1.00 20.00 C ATOM 1038 NE ARG A 57 -29.438 4.007 -21.353 1.00 20.00 N ATOM 1039 CZ ARG A 57 -29.782 3.119 -22.284 1.00 20.00 C ATOM 1040 NH1 ARG A 57 -29.804 1.825 -21.992 1.00 20.00 N ATOM 1041 NH2 ARG A 57 -30.090 3.525 -23.508 1.00 20.00 N ATOM 0 H ARG A 57 -31.127 6.003 -16.802 1.00 20.00 H new ATOM 0 HA ARG A 57 -29.002 7.365 -18.245 1.00 20.00 H new ATOM 0 HB2 ARG A 57 -31.056 5.248 -18.884 1.00 20.00 H new ATOM 0 HB3 ARG A 57 -30.300 6.126 -20.199 1.00 20.00 H new ATOM 0 HG2 ARG A 57 -28.064 5.425 -19.399 1.00 20.00 H new ATOM 0 HG3 ARG A 57 -28.801 4.574 -18.056 1.00 20.00 H new ATOM 0 HD2 ARG A 57 -28.231 3.053 -19.934 1.00 20.00 H new ATOM 0 HD3 ARG A 57 -29.944 3.041 -19.566 1.00 20.00 H new ATOM 0 HE ARG A 57 -29.381 4.989 -21.623 1.00 20.00 H new ATOM 0 HH11 ARG A 57 -29.557 1.510 -21.054 1.00 20.00 H new ATOM 0 HH12 ARG A 57 -30.068 1.146 -22.706 1.00 20.00 H new ATOM 0 HH21 ARG A 57 -30.064 4.518 -23.738 1.00 20.00 H new ATOM 0 HH22 ARG A 57 -30.353 2.844 -24.220 1.00 20.00 H new