USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=3 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 Set 1.1: A 17 GLN : amide:sc= -0.0287 X(o=-0.029,f=-0.43) USER MOD Set 1.2: A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.18 K(o=-1.2,f=0) USER MOD Single : A 20 SER OG : rot 72:sc= 1.31 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 49 MET CE :methyl -140:sc= -0.0787 (180deg=-0.7) 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 -31.003 -0.057 2.628 1.00 20.00 N ATOM 365 CA GLU A 16 -31.008 -1.072 1.581 1.00 20.00 C ATOM 366 C GLU A 16 -29.624 -1.688 1.431 1.00 20.00 C ATOM 367 O GLU A 16 -29.483 -2.903 1.289 1.00 20.00 O ATOM 368 CB GLU A 16 -31.445 -0.468 0.245 1.00 20.00 C ATOM 369 CG GLU A 16 -32.870 0.055 0.234 1.00 20.00 C ATOM 370 CD GLU A 16 -33.290 0.539 -1.135 1.00 20.00 C ATOM 371 OE1 GLU A 16 -33.076 1.731 -1.440 1.00 20.00 O ATOM 372 OE2 GLU A 16 -33.819 -0.275 -1.917 1.00 20.00 O ATOM 0 HA GLU A 16 -31.717 -1.848 1.868 1.00 20.00 H new ATOM 0 HB2 GLU A 16 -30.769 0.348 -0.010 1.00 20.00 H new ATOM 0 HB3 GLU A 16 -31.341 -1.224 -0.534 1.00 20.00 H new ATOM 0 HG2 GLU A 16 -33.547 -0.734 0.562 1.00 20.00 H new ATOM 0 HG3 GLU A 16 -32.961 0.872 0.950 1.00 20.00 H new ATOM 379 N GLN A 17 -28.605 -0.839 1.477 1.00 20.00 N ATOM 380 CA GLN A 17 -27.224 -1.281 1.355 1.00 20.00 C ATOM 381 C GLN A 17 -26.857 -2.197 2.517 1.00 20.00 C ATOM 382 O GLN A 17 -26.228 -3.239 2.327 1.00 20.00 O ATOM 383 CB GLN A 17 -26.285 -0.074 1.323 1.00 20.00 C ATOM 384 CG GLN A 17 -24.821 -0.440 1.138 1.00 20.00 C ATOM 385 CD GLN A 17 -23.899 0.740 1.360 1.00 20.00 C ATOM 386 OE1 GLN A 17 -24.203 1.638 2.142 1.00 20.00 O ATOM 387 NE2 GLN A 17 -22.765 0.748 0.678 1.00 20.00 N ATOM 0 H GLN A 17 -28.712 0.168 1.599 1.00 20.00 H new ATOM 0 HA GLN A 17 -27.117 -1.837 0.423 1.00 20.00 H new ATOM 0 HB2 GLN A 17 -26.589 0.590 0.514 1.00 20.00 H new ATOM 0 HB3 GLN A 17 -26.395 0.485 2.252 1.00 20.00 H new ATOM 0 HG2 GLN A 17 -24.558 -1.238 1.832 1.00 20.00 H new ATOM 0 HG3 GLN A 17 -24.671 -0.830 0.131 1.00 20.00 H new ATOM 0 HE21 GLN A 17 -22.549 -0.017 0.038 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -22.107 1.519 0.792 1.00 20.00 H new ATOM 396 N GLU A 18 -27.275 -1.810 3.716 1.00 20.00 N ATOM 397 CA GLU A 18 -27.020 -2.604 4.911 1.00 20.00 C ATOM 398 C GLU A 18 -27.730 -3.951 4.818 1.00 20.00 C ATOM 399 O GLU A 18 -27.161 -4.988 5.159 1.00 20.00 O ATOM 400 CB GLU A 18 -27.478 -1.844 6.161 1.00 20.00 C ATOM 401 CG GLU A 18 -26.829 -0.476 6.316 1.00 20.00 C ATOM 402 CD GLU A 18 -27.275 0.241 7.571 1.00 20.00 C ATOM 403 OE1 GLU A 18 -28.325 0.914 7.539 1.00 20.00 O ATOM 404 OE2 GLU A 18 -26.579 0.131 8.605 1.00 20.00 O ATOM 0 H GLU A 18 -27.794 -0.948 3.886 1.00 20.00 H new ATOM 0 HA GLU A 18 -25.948 -2.784 4.986 1.00 20.00 H new ATOM 0 HB2 GLU A 18 -28.560 -1.721 6.125 1.00 20.00 H new ATOM 0 HB3 GLU A 18 -27.255 -2.444 7.043 1.00 20.00 H new ATOM 0 HG2 GLU A 18 -25.745 -0.592 6.334 1.00 20.00 H new ATOM 0 HG3 GLU A 18 -27.070 0.137 5.447 1.00 20.00 H new ATOM 411 N ASN A 19 -28.965 -3.936 4.324 1.00 20.00 N ATOM 412 CA ASN A 19 -29.724 -5.172 4.131 1.00 20.00 C ATOM 413 C ASN A 19 -29.071 -6.039 3.064 1.00 20.00 C ATOM 414 O ASN A 19 -29.152 -7.267 3.108 1.00 20.00 O ATOM 415 CB ASN A 19 -31.180 -4.883 3.747 1.00 20.00 C ATOM 416 CG ASN A 19 -32.055 -4.526 4.936 1.00 20.00 C ATOM 417 OD1 ASN A 19 -33.252 -4.810 4.944 1.00 20.00 O ATOM 418 ND2 ASN A 19 -31.473 -3.899 5.946 1.00 20.00 N ATOM 0 H ASN A 19 -29.461 -3.088 4.051 1.00 20.00 H new ATOM 0 HA ASN A 19 -29.722 -5.709 5.080 1.00 20.00 H new ATOM 0 HB2 ASN A 19 -31.203 -4.064 3.029 1.00 20.00 H new ATOM 0 HB3 ASN A 19 -31.597 -5.757 3.247 1.00 20.00 H new ATOM 0 HD21 ASN A 19 -32.020 -3.635 6.766 1.00 20.00 H new ATOM 0 HD22 ASN A 19 -30.478 -3.680 5.905 1.00 20.00 H new ATOM 425 N SER A 20 -28.414 -5.394 2.110 1.00 20.00 N ATOM 426 CA SER A 20 -27.693 -6.111 1.073 1.00 20.00 C ATOM 427 C SER A 20 -26.471 -6.803 1.672 1.00 20.00 C ATOM 428 O SER A 20 -26.184 -7.954 1.351 1.00 20.00 O ATOM 429 CB SER A 20 -27.286 -5.158 -0.058 1.00 20.00 C ATOM 430 OG SER A 20 -28.426 -4.515 -0.613 1.00 20.00 O ATOM 0 H SER A 20 -28.367 -4.378 2.034 1.00 20.00 H new ATOM 0 HA SER A 20 -28.348 -6.872 0.649 1.00 20.00 H new ATOM 0 HB2 SER A 20 -26.591 -4.410 0.323 1.00 20.00 H new ATOM 0 HB3 SER A 20 -26.762 -5.713 -0.836 1.00 20.00 H new ATOM 0 HG SER A 20 -28.772 -3.855 0.024 1.00 20.00 H new ATOM 436 N TYR A 21 -25.775 -6.108 2.572 1.00 20.00 N ATOM 437 CA TYR A 21 -24.626 -6.688 3.263 1.00 20.00 C ATOM 438 C TYR A 21 -25.056 -7.893 4.086 1.00 20.00 C ATOM 439 O TYR A 21 -24.391 -8.930 4.076 1.00 20.00 O ATOM 440 CB TYR A 21 -23.943 -5.658 4.169 1.00 20.00 C ATOM 441 CG TYR A 21 -23.172 -4.587 3.428 1.00 20.00 C ATOM 442 CD1 TYR A 21 -22.351 -4.911 2.353 1.00 20.00 C ATOM 443 CD2 TYR A 21 -23.255 -3.254 3.808 1.00 20.00 C ATOM 444 CE1 TYR A 21 -21.639 -3.938 1.681 1.00 20.00 C ATOM 445 CE2 TYR A 21 -22.545 -2.275 3.140 1.00 20.00 C ATOM 446 CZ TYR A 21 -21.739 -2.623 2.078 1.00 20.00 C ATOM 447 OH TYR A 21 -21.026 -1.651 1.414 1.00 20.00 O ATOM 0 H TYR A 21 -25.987 -5.146 2.838 1.00 20.00 H new ATOM 0 HA TYR A 21 -23.910 -7.006 2.506 1.00 20.00 H new ATOM 0 HB2 TYR A 21 -24.700 -5.179 4.790 1.00 20.00 H new ATOM 0 HB3 TYR A 21 -23.262 -6.179 4.842 1.00 20.00 H new ATOM 0 HD1 TYR A 21 -22.269 -5.941 2.039 1.00 20.00 H new ATOM 0 HD2 TYR A 21 -23.886 -2.978 4.640 1.00 20.00 H new ATOM 0 HE1 TYR A 21 -21.006 -4.207 0.848 1.00 20.00 H new ATOM 0 HE2 TYR A 21 -22.621 -1.243 3.448 1.00 20.00 H new ATOM 0 HH TYR A 21 -20.905 -1.916 0.478 1.00 20.00 H new ATOM 457 N ASN A 22 -26.182 -7.752 4.779 1.00 20.00 N ATOM 458 CA ASN A 22 -26.747 -8.847 5.564 1.00 20.00 C ATOM 459 C ASN A 22 -27.089 -10.025 4.663 1.00 20.00 C ATOM 460 O ASN A 22 -26.941 -11.183 5.052 1.00 20.00 O ATOM 461 CB ASN A 22 -28.010 -8.398 6.308 1.00 20.00 C ATOM 462 CG ASN A 22 -27.743 -7.330 7.350 1.00 20.00 C ATOM 463 OD1 ASN A 22 -26.663 -7.271 7.940 1.00 20.00 O ATOM 464 ND2 ASN A 22 -28.728 -6.479 7.586 1.00 20.00 N ATOM 0 H ASN A 22 -26.723 -6.888 4.813 1.00 20.00 H new ATOM 0 HA ASN A 22 -25.997 -9.151 6.294 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -28.733 -8.019 5.586 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -28.465 -9.262 6.792 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -28.608 -5.740 8.278 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -29.607 -6.562 7.076 1.00 20.00 H new ATOM 471 N GLU A 23 -27.537 -9.719 3.452 1.00 20.00 N ATOM 472 CA GLU A 23 -27.920 -10.744 2.496 1.00 20.00 C ATOM 473 C GLU A 23 -26.692 -11.524 2.036 1.00 20.00 C ATOM 474 O GLU A 23 -26.749 -12.740 1.851 1.00 20.00 O ATOM 475 CB GLU A 23 -28.635 -10.112 1.299 1.00 20.00 C ATOM 476 CG GLU A 23 -29.399 -11.108 0.442 1.00 20.00 C ATOM 477 CD GLU A 23 -30.484 -11.834 1.217 1.00 20.00 C ATOM 478 OE1 GLU A 23 -31.322 -11.159 1.851 1.00 20.00 O ATOM 479 OE2 GLU A 23 -30.513 -13.084 1.182 1.00 20.00 O ATOM 0 H GLU A 23 -27.643 -8.764 3.110 1.00 20.00 H new ATOM 0 HA GLU A 23 -28.607 -11.437 2.982 1.00 20.00 H new ATOM 0 HB2 GLU A 23 -29.328 -9.353 1.662 1.00 20.00 H new ATOM 0 HB3 GLU A 23 -27.900 -9.601 0.677 1.00 20.00 H new ATOM 0 HG2 GLU A 23 -29.849 -10.585 -0.402 1.00 20.00 H new ATOM 0 HG3 GLU A 23 -28.702 -11.838 0.030 1.00 20.00 H new ATOM 486 N TRP A 24 -25.576 -10.823 1.868 1.00 20.00 N ATOM 487 CA TRP A 24 -24.325 -11.468 1.494 1.00 20.00 C ATOM 488 C TRP A 24 -23.770 -12.280 2.661 1.00 20.00 C ATOM 489 O TRP A 24 -23.149 -13.324 2.461 1.00 20.00 O ATOM 490 CB TRP A 24 -23.292 -10.443 1.024 1.00 20.00 C ATOM 491 CG TRP A 24 -23.710 -9.687 -0.200 1.00 20.00 C ATOM 492 CD1 TRP A 24 -23.731 -8.332 -0.356 1.00 20.00 C ATOM 493 CD2 TRP A 24 -24.174 -10.241 -1.438 1.00 20.00 C ATOM 494 NE1 TRP A 24 -24.175 -8.008 -1.612 1.00 20.00 N ATOM 495 CE2 TRP A 24 -24.455 -9.161 -2.296 1.00 20.00 C ATOM 496 CE3 TRP A 24 -24.379 -11.543 -1.908 1.00 20.00 C ATOM 497 CZ2 TRP A 24 -24.928 -9.342 -3.590 1.00 20.00 C ATOM 498 CZ3 TRP A 24 -24.850 -11.720 -3.194 1.00 20.00 C ATOM 499 CH2 TRP A 24 -25.119 -10.625 -4.022 1.00 20.00 C ATOM 0 H TRP A 24 -25.513 -9.812 1.985 1.00 20.00 H new ATOM 0 HA TRP A 24 -24.534 -12.143 0.664 1.00 20.00 H new ATOM 0 HB2 TRP A 24 -23.102 -9.735 1.831 1.00 20.00 H new ATOM 0 HB3 TRP A 24 -22.351 -10.955 0.821 1.00 20.00 H new ATOM 0 HD1 TRP A 24 -23.440 -7.618 0.400 1.00 20.00 H new ATOM 0 HE1 TRP A 24 -24.280 -7.062 -1.978 1.00 20.00 H new ATOM 0 HE3 TRP A 24 -24.173 -12.394 -1.276 1.00 20.00 H new ATOM 0 HZ2 TRP A 24 -25.137 -8.499 -4.232 1.00 20.00 H new ATOM 0 HZ3 TRP A 24 -25.013 -12.720 -3.567 1.00 20.00 H new ATOM 0 HH2 TRP A 24 -25.485 -10.797 -5.023 1.00 20.00 H new ATOM 510 N LEU A 25 -23.997 -11.795 3.877 1.00 20.00 N ATOM 511 CA LEU A 25 -23.617 -12.534 5.074 1.00 20.00 C ATOM 512 C LEU A 25 -24.425 -13.825 5.152 1.00 20.00 C ATOM 513 O LEU A 25 -23.901 -14.890 5.483 1.00 20.00 O ATOM 514 CB LEU A 25 -23.849 -11.678 6.326 1.00 20.00 C ATOM 515 CG LEU A 25 -23.556 -12.368 7.663 1.00 20.00 C ATOM 516 CD1 LEU A 25 -22.114 -12.844 7.721 1.00 20.00 C ATOM 517 CD2 LEU A 25 -23.851 -11.425 8.821 1.00 20.00 C ATOM 0 H LEU A 25 -24.441 -10.895 4.059 1.00 20.00 H new ATOM 0 HA LEU A 25 -22.556 -12.780 5.023 1.00 20.00 H new ATOM 0 HB2 LEU A 25 -23.228 -10.785 6.254 1.00 20.00 H new ATOM 0 HB3 LEU A 25 -24.887 -11.345 6.329 1.00 20.00 H new ATOM 0 HG LEU A 25 -24.206 -13.239 7.748 1.00 20.00 H new ATOM 0 HD11 LEU A 25 -21.930 -13.330 8.679 1.00 20.00 H new ATOM 0 HD12 LEU A 25 -21.932 -13.553 6.913 1.00 20.00 H new ATOM 0 HD13 LEU A 25 -21.445 -11.991 7.613 1.00 20.00 H new ATOM 0 HD21 LEU A 25 -23.638 -11.929 9.764 1.00 20.00 H new ATOM 0 HD22 LEU A 25 -23.225 -10.537 8.735 1.00 20.00 H new ATOM 0 HD23 LEU A 25 -24.901 -11.133 8.794 1.00 20.00 H new ATOM 529 N ARG A 26 -25.704 -13.711 4.819 1.00 20.00 N ATOM 530 CA ARG A 26 -26.602 -14.854 4.756 1.00 20.00 C ATOM 531 C ARG A 26 -26.118 -15.854 3.712 1.00 20.00 C ATOM 532 O ARG A 26 -26.132 -17.063 3.936 1.00 20.00 O ATOM 533 CB ARG A 26 -28.014 -14.372 4.413 1.00 20.00 C ATOM 534 CG ARG A 26 -29.058 -15.472 4.327 1.00 20.00 C ATOM 535 CD ARG A 26 -30.398 -14.902 3.892 1.00 20.00 C ATOM 536 NE ARG A 26 -31.438 -15.921 3.807 1.00 20.00 N ATOM 537 CZ ARG A 26 -32.541 -15.786 3.076 1.00 20.00 C ATOM 538 NH1 ARG A 26 -32.709 -14.709 2.315 1.00 20.00 N ATOM 539 NH2 ARG A 26 -33.465 -16.737 3.086 1.00 20.00 N ATOM 0 H ARG A 26 -26.147 -12.823 4.585 1.00 20.00 H new ATOM 0 HA ARG A 26 -26.616 -15.352 5.726 1.00 20.00 H new ATOM 0 HB2 ARG A 26 -28.329 -13.649 5.166 1.00 20.00 H new ATOM 0 HB3 ARG A 26 -27.982 -13.845 3.459 1.00 20.00 H new ATOM 0 HG2 ARG A 26 -28.734 -16.235 3.619 1.00 20.00 H new ATOM 0 HG3 ARG A 26 -29.161 -15.960 5.296 1.00 20.00 H new ATOM 0 HD2 ARG A 26 -30.707 -14.130 4.597 1.00 20.00 H new ATOM 0 HD3 ARG A 26 -30.286 -14.420 2.921 1.00 20.00 H new ATOM 0 HE ARG A 26 -31.313 -16.784 4.337 1.00 20.00 H new ATOM 0 HH11 ARG A 26 -31.991 -13.985 2.291 1.00 20.00 H new ATOM 0 HH12 ARG A 26 -33.555 -14.607 1.755 1.00 20.00 H new ATOM 0 HH21 ARG A 26 -33.330 -17.573 3.655 1.00 20.00 H new ATOM 0 HH22 ARG A 26 -34.310 -16.633 2.525 1.00 20.00 H new ATOM 553 N ALA A 27 -25.668 -15.334 2.579 1.00 20.00 N ATOM 554 CA ALA A 27 -25.170 -16.169 1.498 1.00 20.00 C ATOM 555 C ALA A 27 -23.890 -16.884 1.911 1.00 20.00 C ATOM 556 O ALA A 27 -23.651 -18.023 1.520 1.00 20.00 O ATOM 557 CB ALA A 27 -24.930 -15.334 0.254 1.00 20.00 C ATOM 0 H ALA A 27 -25.638 -14.333 2.385 1.00 20.00 H new ATOM 0 HA ALA A 27 -25.925 -16.923 1.274 1.00 20.00 H new ATOM 0 HB1 ALA A 27 -24.557 -15.973 -0.547 1.00 20.00 H new ATOM 0 HB2 ALA A 27 -25.865 -14.869 -0.058 1.00 20.00 H new ATOM 0 HB3 ALA A 27 -24.195 -14.559 0.472 1.00 20.00 H new ATOM 563 N LYS A 28 -23.076 -16.210 2.708 1.00 20.00 N ATOM 564 CA LYS A 28 -21.827 -16.786 3.192 1.00 20.00 C ATOM 565 C LYS A 28 -22.099 -17.920 4.179 1.00 20.00 C ATOM 566 O LYS A 28 -21.596 -19.029 4.010 1.00 20.00 O ATOM 567 CB LYS A 28 -20.953 -15.703 3.849 1.00 20.00 C ATOM 568 CG LYS A 28 -19.773 -16.237 4.666 1.00 20.00 C ATOM 569 CD LYS A 28 -18.766 -17.019 3.825 1.00 20.00 C ATOM 570 CE LYS A 28 -18.212 -16.194 2.671 1.00 20.00 C ATOM 571 NZ LYS A 28 -17.203 -16.954 1.888 1.00 20.00 N ATOM 0 H LYS A 28 -23.257 -15.261 3.035 1.00 20.00 H new ATOM 0 HA LYS A 28 -21.289 -17.197 2.338 1.00 20.00 H new ATOM 0 HB2 LYS A 28 -20.569 -15.044 3.070 1.00 20.00 H new ATOM 0 HB3 LYS A 28 -21.581 -15.095 4.500 1.00 20.00 H new ATOM 0 HG2 LYS A 28 -19.264 -15.402 5.147 1.00 20.00 H new ATOM 0 HG3 LYS A 28 -20.151 -16.880 5.461 1.00 20.00 H new ATOM 0 HD2 LYS A 28 -17.944 -17.349 4.460 1.00 20.00 H new ATOM 0 HD3 LYS A 28 -19.244 -17.916 3.431 1.00 20.00 H new ATOM 0 HE2 LYS A 28 -19.028 -15.891 2.016 1.00 20.00 H new ATOM 0 HE3 LYS A 28 -17.759 -15.282 3.060 1.00 20.00 H new ATOM 0 HZ1 LYS A 28 -16.848 -16.361 1.111 1.00 20.00 H new ATOM 0 HZ2 LYS A 28 -16.412 -17.222 2.508 1.00 20.00 H new ATOM 0 HZ3 LYS A 28 -17.642 -17.812 1.496 1.00 20.00 H new ATOM 585 N VAL A 29 -22.915 -17.644 5.192 1.00 20.00 N ATOM 586 CA VAL A 29 -23.175 -18.619 6.246 1.00 20.00 C ATOM 587 C VAL A 29 -23.939 -19.832 5.711 1.00 20.00 C ATOM 588 O VAL A 29 -23.856 -20.926 6.269 1.00 20.00 O ATOM 589 CB VAL A 29 -23.945 -17.984 7.434 1.00 20.00 C ATOM 590 CG1 VAL A 29 -25.364 -17.603 7.043 1.00 20.00 C ATOM 591 CG2 VAL A 29 -23.947 -18.917 8.635 1.00 20.00 C ATOM 0 H VAL A 29 -23.406 -16.757 5.305 1.00 20.00 H new ATOM 0 HA VAL A 29 -22.205 -18.957 6.610 1.00 20.00 H new ATOM 0 HB VAL A 29 -23.425 -17.067 7.711 1.00 20.00 H new ATOM 0 HG11 VAL A 29 -25.872 -17.162 7.901 1.00 20.00 H new ATOM 0 HG12 VAL A 29 -25.335 -16.881 6.227 1.00 20.00 H new ATOM 0 HG13 VAL A 29 -25.904 -18.493 6.720 1.00 20.00 H new ATOM 0 HG21 VAL A 29 -24.492 -18.452 9.456 1.00 20.00 H new ATOM 0 HG22 VAL A 29 -24.430 -19.856 8.365 1.00 20.00 H new ATOM 0 HG23 VAL A 29 -22.921 -19.112 8.946 1.00 20.00 H new ATOM 772 N HIS A 42 -37.141 -9.600 -16.309 1.00 20.00 N ATOM 773 CA HIS A 42 -36.719 -8.458 -17.115 1.00 20.00 C ATOM 774 C HIS A 42 -36.688 -7.179 -16.278 1.00 20.00 C ATOM 775 O HIS A 42 -35.726 -6.411 -16.348 1.00 20.00 O ATOM 776 CB HIS A 42 -37.638 -8.285 -18.332 1.00 20.00 C ATOM 777 CG HIS A 42 -37.164 -7.245 -19.301 1.00 20.00 C ATOM 778 ND1 HIS A 42 -37.958 -6.209 -19.743 1.00 20.00 N ATOM 779 CD2 HIS A 42 -35.972 -7.095 -19.925 1.00 20.00 C ATOM 780 CE1 HIS A 42 -37.276 -5.469 -20.596 1.00 20.00 C ATOM 781 NE2 HIS A 42 -36.069 -5.983 -20.723 1.00 20.00 N ATOM 0 HA HIS A 42 -35.708 -8.653 -17.472 1.00 20.00 H new ATOM 0 HB2 HIS A 42 -37.723 -9.240 -18.850 1.00 20.00 H new ATOM 0 HB3 HIS A 42 -38.637 -8.019 -17.987 1.00 20.00 H new ATOM 0 HD2 HIS A 42 -35.106 -7.732 -19.815 1.00 20.00 H new ATOM 0 HE1 HIS A 42 -37.645 -4.590 -21.104 1.00 20.00 H new ATOM 0 HE2 HIS A 42 -35.327 -5.614 -21.318 1.00 20.00 H new ATOM 790 N ASP A 43 -37.722 -6.978 -15.462 1.00 20.00 N ATOM 791 CA ASP A 43 -37.818 -5.784 -14.622 1.00 20.00 C ATOM 792 C ASP A 43 -36.667 -5.724 -13.629 1.00 20.00 C ATOM 793 O ASP A 43 -36.096 -4.659 -13.391 1.00 20.00 O ATOM 794 CB ASP A 43 -39.152 -5.736 -13.867 1.00 20.00 C ATOM 795 CG ASP A 43 -40.336 -5.517 -14.782 1.00 20.00 C ATOM 796 OD1 ASP A 43 -40.550 -4.366 -15.224 1.00 20.00 O ATOM 797 OD2 ASP A 43 -41.057 -6.494 -15.069 1.00 20.00 O ATOM 0 H ASP A 43 -38.504 -7.625 -15.364 1.00 20.00 H new ATOM 0 HA ASP A 43 -37.763 -4.920 -15.284 1.00 20.00 H new ATOM 0 HB2 ASP A 43 -39.289 -6.669 -13.321 1.00 20.00 H new ATOM 0 HB3 ASP A 43 -39.117 -4.936 -13.128 1.00 20.00 H new ATOM 802 N GLU A 44 -36.322 -6.874 -13.063 1.00 20.00 N ATOM 803 CA GLU A 44 -35.193 -6.962 -12.148 1.00 20.00 C ATOM 804 C GLU A 44 -33.906 -6.606 -12.874 1.00 20.00 C ATOM 805 O GLU A 44 -33.088 -5.848 -12.363 1.00 20.00 O ATOM 806 CB GLU A 44 -35.080 -8.365 -11.546 1.00 20.00 C ATOM 807 CG GLU A 44 -36.098 -8.665 -10.458 1.00 20.00 C ATOM 808 CD GLU A 44 -35.897 -7.814 -9.223 1.00 20.00 C ATOM 809 OE1 GLU A 44 -34.831 -7.927 -8.581 1.00 20.00 O ATOM 810 OE2 GLU A 44 -36.809 -7.032 -8.883 1.00 20.00 O ATOM 0 H GLU A 44 -36.808 -7.757 -13.222 1.00 20.00 H new ATOM 0 HA GLU A 44 -35.358 -6.254 -11.336 1.00 20.00 H new ATOM 0 HB2 GLU A 44 -35.192 -9.099 -12.344 1.00 20.00 H new ATOM 0 HB3 GLU A 44 -34.079 -8.491 -11.134 1.00 20.00 H new ATOM 0 HG2 GLU A 44 -37.102 -8.500 -10.849 1.00 20.00 H new ATOM 0 HG3 GLU A 44 -36.032 -9.718 -10.184 1.00 20.00 H new ATOM 817 N VAL A 45 -33.748 -7.140 -14.080 1.00 20.00 N ATOM 818 CA VAL A 45 -32.565 -6.873 -14.888 1.00 20.00 C ATOM 819 C VAL A 45 -32.392 -5.375 -15.117 1.00 20.00 C ATOM 820 O VAL A 45 -31.324 -4.827 -14.866 1.00 20.00 O ATOM 821 CB VAL A 45 -32.628 -7.591 -16.254 1.00 20.00 C ATOM 822 CG1 VAL A 45 -31.417 -7.242 -17.105 1.00 20.00 C ATOM 823 CG2 VAL A 45 -32.726 -9.094 -16.068 1.00 20.00 C ATOM 0 H VAL A 45 -34.426 -7.762 -14.520 1.00 20.00 H new ATOM 0 HA VAL A 45 -31.710 -7.259 -14.333 1.00 20.00 H new ATOM 0 HB VAL A 45 -33.523 -7.248 -16.772 1.00 20.00 H new ATOM 0 HG11 VAL A 45 -31.484 -7.759 -18.062 1.00 20.00 H new ATOM 0 HG12 VAL A 45 -31.390 -6.166 -17.275 1.00 20.00 H new ATOM 0 HG13 VAL A 45 -30.508 -7.550 -16.588 1.00 20.00 H new ATOM 0 HG21 VAL A 45 -32.769 -9.579 -17.043 1.00 20.00 H new ATOM 0 HG22 VAL A 45 -31.852 -9.451 -15.523 1.00 20.00 H new ATOM 0 HG23 VAL A 45 -33.627 -9.333 -15.504 1.00 20.00 H new ATOM 833 N GLU A 46 -33.455 -4.722 -15.570 1.00 20.00 N ATOM 834 CA GLU A 46 -33.406 -3.293 -15.886 1.00 20.00 C ATOM 835 C GLU A 46 -33.040 -2.461 -14.658 1.00 20.00 C ATOM 836 O GLU A 46 -32.179 -1.580 -14.728 1.00 20.00 O ATOM 837 CB GLU A 46 -34.747 -2.817 -16.447 1.00 20.00 C ATOM 838 CG GLU A 46 -35.235 -3.634 -17.628 1.00 20.00 C ATOM 839 CD GLU A 46 -36.538 -3.116 -18.184 1.00 20.00 C ATOM 840 OE1 GLU A 46 -37.604 -3.502 -17.669 1.00 20.00 O ATOM 841 OE2 GLU A 46 -36.500 -2.315 -19.140 1.00 20.00 O ATOM 0 H GLU A 46 -34.364 -5.156 -15.728 1.00 20.00 H new ATOM 0 HA GLU A 46 -32.631 -3.154 -16.640 1.00 20.00 H new ATOM 0 HB2 GLU A 46 -35.496 -2.854 -15.656 1.00 20.00 H new ATOM 0 HB3 GLU A 46 -34.655 -1.774 -16.750 1.00 20.00 H new ATOM 0 HG2 GLU A 46 -34.478 -3.623 -18.412 1.00 20.00 H new ATOM 0 HG3 GLU A 46 -35.361 -4.672 -17.321 1.00 20.00 H new ATOM 848 N ARG A 47 -33.686 -2.754 -13.538 1.00 20.00 N ATOM 849 CA ARG A 47 -33.467 -2.006 -12.307 1.00 20.00 C ATOM 850 C ARG A 47 -32.079 -2.276 -11.736 1.00 20.00 C ATOM 851 O ARG A 47 -31.370 -1.353 -11.334 1.00 20.00 O ATOM 852 CB ARG A 47 -34.534 -2.364 -11.269 1.00 20.00 C ATOM 853 CG ARG A 47 -35.937 -1.906 -11.642 1.00 20.00 C ATOM 854 CD ARG A 47 -36.024 -0.389 -11.724 1.00 20.00 C ATOM 855 NE ARG A 47 -35.661 0.246 -10.460 1.00 20.00 N ATOM 856 CZ ARG A 47 -35.228 1.501 -10.350 1.00 20.00 C ATOM 857 NH1 ARG A 47 -35.084 2.258 -11.430 1.00 20.00 N ATOM 858 NH2 ARG A 47 -34.929 1.995 -9.154 1.00 20.00 N ATOM 0 H ARG A 47 -34.369 -3.507 -13.456 1.00 20.00 H new ATOM 0 HA ARG A 47 -33.539 -0.945 -12.545 1.00 20.00 H new ATOM 0 HB2 ARG A 47 -34.541 -3.445 -11.128 1.00 20.00 H new ATOM 0 HB3 ARG A 47 -34.260 -1.919 -10.312 1.00 20.00 H new ATOM 0 HG2 ARG A 47 -36.220 -2.340 -12.601 1.00 20.00 H new ATOM 0 HG3 ARG A 47 -36.649 -2.273 -10.903 1.00 20.00 H new ATOM 0 HD2 ARG A 47 -35.364 -0.030 -12.514 1.00 20.00 H new ATOM 0 HD3 ARG A 47 -37.038 -0.098 -11.999 1.00 20.00 H new ATOM 0 HE ARG A 47 -35.744 -0.307 -9.607 1.00 20.00 H new ATOM 0 HH11 ARG A 47 -35.305 1.880 -12.351 1.00 20.00 H new ATOM 0 HH12 ARG A 47 -34.752 3.218 -11.339 1.00 20.00 H new ATOM 0 HH21 ARG A 47 -35.031 1.414 -8.322 1.00 20.00 H new ATOM 0 HH22 ARG A 47 -34.597 2.956 -9.067 1.00 20.00 H new ATOM 872 N ARG A 48 -31.688 -3.541 -11.716 1.00 20.00 N ATOM 873 CA ARG A 48 -30.417 -3.933 -11.127 1.00 20.00 C ATOM 874 C ARG A 48 -29.247 -3.552 -12.029 1.00 20.00 C ATOM 875 O ARG A 48 -28.148 -3.306 -11.546 1.00 20.00 O ATOM 876 CB ARG A 48 -30.396 -5.435 -10.818 1.00 20.00 C ATOM 877 CG ARG A 48 -31.092 -5.821 -9.513 1.00 20.00 C ATOM 878 CD ARG A 48 -32.511 -5.272 -9.427 1.00 20.00 C ATOM 879 NE ARG A 48 -33.222 -5.724 -8.230 1.00 20.00 N ATOM 880 CZ ARG A 48 -33.449 -4.962 -7.160 1.00 20.00 C ATOM 881 NH1 ARG A 48 -32.932 -3.745 -7.085 1.00 20.00 N ATOM 882 NH2 ARG A 48 -34.179 -5.425 -6.156 1.00 20.00 N ATOM 0 H ARG A 48 -32.232 -4.313 -12.101 1.00 20.00 H new ATOM 0 HA ARG A 48 -30.307 -3.390 -10.189 1.00 20.00 H new ATOM 0 HB2 ARG A 48 -30.871 -5.969 -11.641 1.00 20.00 H new ATOM 0 HB3 ARG A 48 -29.360 -5.770 -10.776 1.00 20.00 H new ATOM 0 HG2 ARG A 48 -31.120 -6.907 -9.427 1.00 20.00 H new ATOM 0 HG3 ARG A 48 -30.510 -5.449 -8.670 1.00 20.00 H new ATOM 0 HD2 ARG A 48 -32.475 -4.183 -9.433 1.00 20.00 H new ATOM 0 HD3 ARG A 48 -33.068 -5.578 -10.312 1.00 20.00 H new ATOM 0 HE ARG A 48 -33.566 -6.684 -8.214 1.00 20.00 H new ATOM 0 HH11 ARG A 48 -32.357 -3.387 -7.848 1.00 20.00 H new ATOM 0 HH12 ARG A 48 -33.108 -3.166 -6.264 1.00 20.00 H new ATOM 0 HH21 ARG A 48 -34.569 -6.367 -6.201 1.00 20.00 H new ATOM 0 HH22 ARG A 48 -34.351 -4.840 -5.338 1.00 20.00 H new ATOM 896 N MET A 49 -29.487 -3.496 -13.337 1.00 20.00 N ATOM 897 CA MET A 49 -28.453 -3.086 -14.286 1.00 20.00 C ATOM 898 C MET A 49 -28.077 -1.630 -14.057 1.00 20.00 C ATOM 899 O MET A 49 -26.910 -1.248 -14.156 1.00 20.00 O ATOM 900 CB MET A 49 -28.935 -3.260 -15.728 1.00 20.00 C ATOM 901 CG MET A 49 -27.883 -2.903 -16.768 1.00 20.00 C ATOM 902 SD MET A 49 -28.534 -2.881 -18.452 1.00 20.00 S ATOM 903 CE MET A 49 -29.114 -4.567 -18.611 1.00 20.00 C ATOM 0 H MET A 49 -30.384 -3.728 -13.763 1.00 20.00 H new ATOM 0 HA MET A 49 -27.581 -3.720 -14.125 1.00 20.00 H new ATOM 0 HB2 MET A 49 -29.245 -4.294 -15.877 1.00 20.00 H new ATOM 0 HB3 MET A 49 -29.816 -2.638 -15.886 1.00 20.00 H new ATOM 0 HG2 MET A 49 -27.465 -1.924 -16.533 1.00 20.00 H new ATOM 0 HG3 MET A 49 -27.065 -3.621 -16.710 1.00 20.00 H new ATOM 0 HE1 MET A 49 -28.880 -4.940 -19.608 1.00 20.00 H new ATOM 0 HE2 MET A 49 -28.623 -5.193 -17.866 1.00 20.00 H new ATOM 0 HE3 MET A 49 -30.192 -4.597 -18.456 1.00 20.00 H new ATOM 913 N ALA A 50 -29.082 -0.826 -13.745 1.00 20.00 N ATOM 914 CA ALA A 50 -28.888 0.597 -13.546 1.00 20.00 C ATOM 915 C ALA A 50 -28.191 0.879 -12.226 1.00 20.00 C ATOM 916 O ALA A 50 -27.181 1.579 -12.183 1.00 20.00 O ATOM 917 CB ALA A 50 -30.224 1.318 -13.609 1.00 20.00 C ATOM 0 H ALA A 50 -30.045 -1.140 -13.624 1.00 20.00 H new ATOM 0 HA ALA A 50 -28.246 0.969 -14.345 1.00 20.00 H new ATOM 0 HB1 ALA A 50 -30.068 2.386 -13.458 1.00 20.00 H new ATOM 0 HB2 ALA A 50 -30.681 1.152 -14.584 1.00 20.00 H new ATOM 0 HB3 ALA A 50 -30.882 0.934 -12.829 1.00 20.00 H new ATOM 923 N GLU A 51 -28.724 0.326 -11.151 1.00 20.00 N ATOM 924 CA GLU A 51 -28.219 0.626 -9.821 1.00 20.00 C ATOM 925 C GLU A 51 -27.121 -0.351 -9.389 1.00 20.00 C ATOM 926 O GLU A 51 -25.960 0.040 -9.242 1.00 20.00 O ATOM 927 CB GLU A 51 -29.370 0.626 -8.812 1.00 20.00 C ATOM 928 CG GLU A 51 -30.512 1.561 -9.186 1.00 20.00 C ATOM 929 CD GLU A 51 -30.074 3.003 -9.337 1.00 20.00 C ATOM 930 OE1 GLU A 51 -29.686 3.404 -10.455 1.00 20.00 O ATOM 931 OE2 GLU A 51 -30.126 3.751 -8.341 1.00 20.00 O ATOM 0 H GLU A 51 -29.504 -0.331 -11.171 1.00 20.00 H new ATOM 0 HA GLU A 51 -27.769 1.618 -9.852 1.00 20.00 H new ATOM 0 HB2 GLU A 51 -29.759 -0.388 -8.717 1.00 20.00 H new ATOM 0 HB3 GLU A 51 -28.984 0.912 -7.834 1.00 20.00 H new ATOM 0 HG2 GLU A 51 -30.959 1.223 -10.121 1.00 20.00 H new ATOM 0 HG3 GLU A 51 -31.288 1.501 -8.422 1.00 20.00 H new ATOM 938 N ARG A 52 -27.486 -1.618 -9.208 1.00 20.00 N ATOM 939 CA ARG A 52 -26.578 -2.611 -8.635 1.00 20.00 C ATOM 940 C ARG A 52 -25.361 -2.875 -9.523 1.00 20.00 C ATOM 941 O ARG A 52 -24.230 -2.622 -9.112 1.00 20.00 O ATOM 942 CB ARG A 52 -27.320 -3.928 -8.369 1.00 20.00 C ATOM 943 CG ARG A 52 -26.406 -5.062 -7.920 1.00 20.00 C ATOM 944 CD ARG A 52 -27.171 -6.363 -7.727 1.00 20.00 C ATOM 945 NE ARG A 52 -26.274 -7.486 -7.455 1.00 20.00 N ATOM 946 CZ ARG A 52 -26.680 -8.746 -7.298 1.00 20.00 C ATOM 947 NH1 ARG A 52 -27.974 -9.040 -7.327 1.00 20.00 N ATOM 948 NH2 ARG A 52 -25.789 -9.708 -7.097 1.00 20.00 N ATOM 0 H ARG A 52 -28.407 -1.983 -9.450 1.00 20.00 H new ATOM 0 HA ARG A 52 -26.215 -2.197 -7.694 1.00 20.00 H new ATOM 0 HB2 ARG A 52 -28.079 -3.760 -7.605 1.00 20.00 H new ATOM 0 HB3 ARG A 52 -27.842 -4.231 -9.276 1.00 20.00 H new ATOM 0 HG2 ARG A 52 -25.620 -5.209 -8.660 1.00 20.00 H new ATOM 0 HG3 ARG A 52 -25.917 -4.786 -6.986 1.00 20.00 H new ATOM 0 HD2 ARG A 52 -27.875 -6.252 -6.902 1.00 20.00 H new ATOM 0 HD3 ARG A 52 -27.758 -6.575 -8.620 1.00 20.00 H new ATOM 0 HE ARG A 52 -25.275 -7.293 -7.381 1.00 20.00 H new ATOM 0 HH11 ARG A 52 -28.662 -8.301 -7.470 1.00 20.00 H new ATOM 0 HH12 ARG A 52 -28.280 -10.005 -7.206 1.00 20.00 H new ATOM 0 HH21 ARG A 52 -24.795 -9.483 -7.063 1.00 20.00 H new ATOM 0 HH22 ARG A 52 -26.098 -10.673 -6.977 1.00 20.00 H new ATOM 962 N PHE A 53 -25.597 -3.369 -10.736 1.00 20.00 N ATOM 963 CA PHE A 53 -24.517 -3.818 -11.612 1.00 20.00 C ATOM 964 C PHE A 53 -23.540 -2.698 -11.942 1.00 20.00 C ATOM 965 O PHE A 53 -22.339 -2.934 -12.058 1.00 20.00 O ATOM 966 CB PHE A 53 -25.077 -4.419 -12.901 1.00 20.00 C ATOM 967 CG PHE A 53 -25.597 -5.822 -12.735 1.00 20.00 C ATOM 968 CD1 PHE A 53 -24.724 -6.900 -12.691 1.00 20.00 C ATOM 969 CD2 PHE A 53 -26.957 -6.066 -12.620 1.00 20.00 C ATOM 970 CE1 PHE A 53 -25.197 -8.189 -12.536 1.00 20.00 C ATOM 971 CE2 PHE A 53 -27.435 -7.354 -12.464 1.00 20.00 C ATOM 972 CZ PHE A 53 -26.555 -8.417 -12.423 1.00 20.00 C ATOM 0 H PHE A 53 -26.530 -3.469 -11.136 1.00 20.00 H new ATOM 0 HA PHE A 53 -23.969 -4.586 -11.067 1.00 20.00 H new ATOM 0 HB2 PHE A 53 -25.882 -3.783 -13.269 1.00 20.00 H new ATOM 0 HB3 PHE A 53 -24.297 -4.417 -13.662 1.00 20.00 H new ATOM 0 HD1 PHE A 53 -23.661 -6.729 -12.779 1.00 20.00 H new ATOM 0 HD2 PHE A 53 -27.652 -5.240 -12.653 1.00 20.00 H new ATOM 0 HE1 PHE A 53 -24.505 -9.018 -12.503 1.00 20.00 H new ATOM 0 HE2 PHE A 53 -28.497 -7.529 -12.374 1.00 20.00 H new ATOM 0 HZ PHE A 53 -26.927 -9.424 -12.303 1.00 20.00 H new ATOM 982 N ALA A 54 -24.053 -1.483 -12.078 1.00 20.00 N ATOM 983 CA ALA A 54 -23.213 -0.335 -12.387 1.00 20.00 C ATOM 984 C ALA A 54 -22.152 -0.128 -11.310 1.00 20.00 C ATOM 985 O ALA A 54 -20.967 0.019 -11.611 1.00 20.00 O ATOM 986 CB ALA A 54 -24.062 0.913 -12.546 1.00 20.00 C ATOM 0 H ALA A 54 -25.045 -1.267 -11.979 1.00 20.00 H new ATOM 0 HA ALA A 54 -22.702 -0.531 -13.329 1.00 20.00 H new ATOM 0 HB1 ALA A 54 -23.420 1.763 -12.777 1.00 20.00 H new ATOM 0 HB2 ALA A 54 -24.776 0.767 -13.357 1.00 20.00 H new ATOM 0 HB3 ALA A 54 -24.601 1.107 -11.619 1.00 20.00 H new ATOM 992 N LYS A 55 -22.577 -0.141 -10.054 1.00 20.00 N ATOM 993 CA LYS A 55 -21.654 0.037 -8.941 1.00 20.00 C ATOM 994 C LYS A 55 -20.867 -1.248 -8.693 1.00 20.00 C ATOM 995 O LYS A 55 -19.712 -1.210 -8.271 1.00 20.00 O ATOM 996 CB LYS A 55 -22.410 0.469 -7.680 1.00 20.00 C ATOM 997 CG LYS A 55 -21.513 0.675 -6.465 1.00 20.00 C ATOM 998 CD LYS A 55 -22.255 1.348 -5.328 1.00 20.00 C ATOM 999 CE LYS A 55 -21.371 1.502 -4.101 1.00 20.00 C ATOM 1000 NZ LYS A 55 -22.043 2.269 -3.022 1.00 20.00 N ATOM 0 H LYS A 55 -23.551 -0.272 -9.781 1.00 20.00 H new ATOM 0 HA LYS A 55 -20.947 0.826 -9.197 1.00 20.00 H new ATOM 0 HB2 LYS A 55 -22.944 1.397 -7.887 1.00 20.00 H new ATOM 0 HB3 LYS A 55 -23.161 -0.284 -7.442 1.00 20.00 H new ATOM 0 HG2 LYS A 55 -21.129 -0.288 -6.129 1.00 20.00 H new ATOM 0 HG3 LYS A 55 -20.652 1.281 -6.747 1.00 20.00 H new ATOM 0 HD2 LYS A 55 -22.606 2.328 -5.651 1.00 20.00 H new ATOM 0 HD3 LYS A 55 -23.138 0.762 -5.071 1.00 20.00 H new ATOM 0 HE2 LYS A 55 -21.096 0.516 -3.727 1.00 20.00 H new ATOM 0 HE3 LYS A 55 -20.446 2.006 -4.382 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 -21.405 2.350 -2.205 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 -22.283 3.219 -3.369 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 -22.912 1.775 -2.735 1.00 20.00 H new ATOM 1014 N MET A 56 -21.501 -2.381 -8.978 1.00 20.00 N ATOM 1015 CA MET A 56 -20.870 -3.693 -8.840 1.00 20.00 C ATOM 1016 C MET A 56 -19.646 -3.809 -9.747 1.00 20.00 C ATOM 1017 O MET A 56 -18.629 -4.388 -9.359 1.00 20.00 O ATOM 1018 CB MET A 56 -21.879 -4.800 -9.176 1.00 20.00 C ATOM 1019 CG MET A 56 -21.276 -6.194 -9.261 1.00 20.00 C ATOM 1020 SD MET A 56 -22.482 -7.436 -9.772 1.00 20.00 S ATOM 1021 CE MET A 56 -21.429 -8.874 -9.941 1.00 20.00 C ATOM 0 H MET A 56 -22.465 -2.418 -9.311 1.00 20.00 H new ATOM 0 HA MET A 56 -20.542 -3.807 -7.807 1.00 20.00 H new ATOM 0 HB2 MET A 56 -22.663 -4.802 -8.419 1.00 20.00 H new ATOM 0 HB3 MET A 56 -22.355 -4.564 -10.128 1.00 20.00 H new ATOM 0 HG2 MET A 56 -20.446 -6.185 -9.967 1.00 20.00 H new ATOM 0 HG3 MET A 56 -20.865 -6.469 -8.290 1.00 20.00 H new ATOM 0 HE1 MET A 56 -22.028 -9.729 -10.253 1.00 20.00 H new ATOM 0 HE2 MET A 56 -20.661 -8.677 -10.689 1.00 20.00 H new ATOM 0 HE3 MET A 56 -20.955 -9.093 -8.984 1.00 20.00 H new ATOM 1031 N ARG A 57 -19.752 -3.261 -10.953 1.00 20.00 N ATOM 1032 CA ARG A 57 -18.634 -3.253 -11.889 1.00 20.00 C ATOM 1033 C ARG A 57 -17.567 -2.267 -11.432 1.00 20.00 C ATOM 1034 O ARG A 57 -16.377 -2.582 -11.463 1.00 20.00 O ATOM 1035 CB ARG A 57 -19.106 -2.892 -13.300 1.00 20.00 C ATOM 1036 CG ARG A 57 -20.015 -3.937 -13.924 1.00 20.00 C ATOM 1037 CD ARG A 57 -20.409 -3.555 -15.343 1.00 20.00 C ATOM 1038 NE ARG A 57 -19.252 -3.491 -16.238 1.00 20.00 N ATOM 1039 CZ ARG A 57 -19.222 -2.790 -17.376 1.00 20.00 C ATOM 1040 NH1 ARG A 57 -20.254 -2.030 -17.722 1.00 20.00 N ATOM 1041 NH2 ARG A 57 -18.147 -2.832 -18.152 1.00 20.00 N ATOM 0 H ARG A 57 -20.600 -2.817 -11.305 1.00 20.00 H new ATOM 0 HA ARG A 57 -18.206 -4.255 -11.912 1.00 20.00 H new ATOM 0 HB2 ARG A 57 -19.633 -1.939 -13.265 1.00 20.00 H new ATOM 0 HB3 ARG A 57 -18.235 -2.751 -13.940 1.00 20.00 H new ATOM 0 HG2 ARG A 57 -19.509 -4.903 -13.933 1.00 20.00 H new ATOM 0 HG3 ARG A 57 -20.911 -4.052 -13.315 1.00 20.00 H new ATOM 0 HD2 ARG A 57 -21.125 -4.281 -15.728 1.00 20.00 H new ATOM 0 HD3 ARG A 57 -20.912 -2.588 -15.331 1.00 20.00 H new ATOM 0 HE ARG A 57 -18.416 -4.014 -15.977 1.00 20.00 H new ATOM 0 HH11 ARG A 57 -21.075 -1.979 -17.119 1.00 20.00 H new ATOM 0 HH12 ARG A 57 -20.226 -1.497 -18.591 1.00 20.00 H new ATOM 0 HH21 ARG A 57 -17.344 -3.399 -17.880 1.00 20.00 H new ATOM 0 HH22 ARG A 57 -18.124 -2.297 -19.020 1.00 20.00 H new