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 Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 20 SER OG : rot 87:sc= 1.25 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.34 K(o=-1.3,f=-3.3!) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= -0.0125 (180deg=-0.166) USER MOD Single : A 42 HIS : no HD1:sc=-0.00731 X(o=-0.0073,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 -30.120 0.568 2.952 1.00 20.00 N ATOM 365 CA GLU A 16 -30.179 -0.296 1.781 1.00 20.00 C ATOM 366 C GLU A 16 -28.930 -1.168 1.681 1.00 20.00 C ATOM 367 O GLU A 16 -29.011 -2.336 1.301 1.00 20.00 O ATOM 368 CB GLU A 16 -30.366 0.537 0.501 1.00 20.00 C ATOM 369 CG GLU A 16 -29.172 1.406 0.114 1.00 20.00 C ATOM 370 CD GLU A 16 -28.840 2.463 1.146 1.00 20.00 C ATOM 371 OE1 GLU A 16 -29.449 3.549 1.112 1.00 20.00 O ATOM 372 OE2 GLU A 16 -27.976 2.208 2.011 1.00 20.00 O ATOM 0 HA GLU A 16 -31.041 -0.955 1.890 1.00 20.00 H new ATOM 0 HB2 GLU A 16 -30.586 -0.139 -0.325 1.00 20.00 H new ATOM 0 HB3 GLU A 16 -31.237 1.180 0.628 1.00 20.00 H new ATOM 0 HG2 GLU A 16 -28.301 0.768 -0.036 1.00 20.00 H new ATOM 0 HG3 GLU A 16 -29.379 1.892 -0.840 1.00 20.00 H new ATOM 379 N GLN A 17 -27.782 -0.598 2.037 1.00 20.00 N ATOM 380 CA GLN A 17 -26.525 -1.339 2.038 1.00 20.00 C ATOM 381 C GLN A 17 -26.601 -2.512 3.004 1.00 20.00 C ATOM 382 O GLN A 17 -26.224 -3.630 2.668 1.00 20.00 O ATOM 383 CB GLN A 17 -25.356 -0.430 2.428 1.00 20.00 C ATOM 384 CG GLN A 17 -24.021 -1.156 2.503 1.00 20.00 C ATOM 385 CD GLN A 17 -22.909 -0.284 3.052 1.00 20.00 C ATOM 386 OE1 GLN A 17 -22.218 0.404 2.303 1.00 20.00 O ATOM 387 NE2 GLN A 17 -22.726 -0.305 4.363 1.00 20.00 N ATOM 0 H GLN A 17 -27.697 0.376 2.329 1.00 20.00 H new ATOM 0 HA GLN A 17 -26.357 -1.714 1.029 1.00 20.00 H new ATOM 0 HB2 GLN A 17 -25.279 0.381 1.704 1.00 20.00 H new ATOM 0 HB3 GLN A 17 -25.568 0.026 3.395 1.00 20.00 H new ATOM 0 HG2 GLN A 17 -24.128 -2.040 3.132 1.00 20.00 H new ATOM 0 HG3 GLN A 17 -23.746 -1.505 1.508 1.00 20.00 H new ATOM 0 HE21 GLN A 17 -23.320 -0.889 4.952 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -21.991 0.263 4.784 1.00 20.00 H new ATOM 396 N GLU A 18 -27.121 -2.244 4.192 1.00 20.00 N ATOM 397 CA GLU A 18 -27.203 -3.245 5.245 1.00 20.00 C ATOM 398 C GLU A 18 -28.141 -4.372 4.830 1.00 20.00 C ATOM 399 O GLU A 18 -27.833 -5.550 5.004 1.00 20.00 O ATOM 400 CB GLU A 18 -27.693 -2.594 6.544 1.00 20.00 C ATOM 401 CG GLU A 18 -27.652 -3.512 7.753 1.00 20.00 C ATOM 402 CD GLU A 18 -26.257 -4.015 8.054 1.00 20.00 C ATOM 403 OE1 GLU A 18 -25.293 -3.229 7.920 1.00 20.00 O ATOM 404 OE2 GLU A 18 -26.121 -5.192 8.448 1.00 20.00 O ATOM 0 H GLU A 18 -27.496 -1.332 4.453 1.00 20.00 H new ATOM 0 HA GLU A 18 -26.212 -3.666 5.413 1.00 20.00 H new ATOM 0 HB2 GLU A 18 -27.083 -1.714 6.749 1.00 20.00 H new ATOM 0 HB3 GLU A 18 -28.716 -2.247 6.400 1.00 20.00 H new ATOM 0 HG2 GLU A 18 -28.038 -2.979 8.622 1.00 20.00 H new ATOM 0 HG3 GLU A 18 -28.312 -4.362 7.582 1.00 20.00 H new ATOM 411 N ASN A 19 -29.272 -3.997 4.245 1.00 20.00 N ATOM 412 CA ASN A 19 -30.284 -4.969 3.839 1.00 20.00 C ATOM 413 C ASN A 19 -29.850 -5.734 2.592 1.00 20.00 C ATOM 414 O ASN A 19 -30.427 -6.768 2.250 1.00 20.00 O ATOM 415 CB ASN A 19 -31.634 -4.283 3.617 1.00 20.00 C ATOM 416 CG ASN A 19 -32.213 -3.731 4.910 1.00 20.00 C ATOM 417 OD1 ASN A 19 -31.941 -4.246 5.996 1.00 20.00 O ATOM 418 ND2 ASN A 19 -33.018 -2.683 4.807 1.00 20.00 N ATOM 0 H ASN A 19 -29.513 -3.027 4.040 1.00 20.00 H new ATOM 0 HA ASN A 19 -30.396 -5.692 4.647 1.00 20.00 H new ATOM 0 HB2 ASN A 19 -31.515 -3.472 2.898 1.00 20.00 H new ATOM 0 HB3 ASN A 19 -32.335 -4.995 3.181 1.00 20.00 H new ATOM 0 HD21 ASN A 19 -33.435 -2.276 5.644 1.00 20.00 H new ATOM 0 HD22 ASN A 19 -33.220 -2.283 3.891 1.00 20.00 H new ATOM 425 N SER A 20 -28.838 -5.224 1.905 1.00 20.00 N ATOM 426 CA SER A 20 -28.252 -5.945 0.786 1.00 20.00 C ATOM 427 C SER A 20 -27.113 -6.834 1.275 1.00 20.00 C ATOM 428 O SER A 20 -26.982 -7.987 0.854 1.00 20.00 O ATOM 429 CB SER A 20 -27.743 -4.967 -0.280 1.00 20.00 C ATOM 430 OG SER A 20 -28.785 -4.124 -0.740 1.00 20.00 O ATOM 0 H SER A 20 -28.408 -4.320 2.101 1.00 20.00 H new ATOM 0 HA SER A 20 -29.022 -6.572 0.336 1.00 20.00 H new ATOM 0 HB2 SER A 20 -26.937 -4.361 0.134 1.00 20.00 H new ATOM 0 HB3 SER A 20 -27.325 -5.524 -1.119 1.00 20.00 H new ATOM 0 HG SER A 20 -28.853 -3.340 -0.156 1.00 20.00 H new ATOM 436 N TYR A 21 -26.315 -6.301 2.192 1.00 20.00 N ATOM 437 CA TYR A 21 -25.126 -6.985 2.674 1.00 20.00 C ATOM 438 C TYR A 21 -25.476 -8.147 3.594 1.00 20.00 C ATOM 439 O TYR A 21 -24.798 -9.171 3.577 1.00 20.00 O ATOM 440 CB TYR A 21 -24.199 -6.004 3.399 1.00 20.00 C ATOM 441 CG TYR A 21 -22.922 -6.639 3.910 1.00 20.00 C ATOM 442 CD1 TYR A 21 -21.914 -7.019 3.032 1.00 20.00 C ATOM 443 CD2 TYR A 21 -22.724 -6.853 5.267 1.00 20.00 C ATOM 444 CE1 TYR A 21 -20.747 -7.597 3.494 1.00 20.00 C ATOM 445 CE2 TYR A 21 -21.560 -7.429 5.736 1.00 20.00 C ATOM 446 CZ TYR A 21 -20.575 -7.799 4.846 1.00 20.00 C ATOM 447 OH TYR A 21 -19.411 -8.370 5.312 1.00 20.00 O ATOM 0 H TYR A 21 -26.474 -5.388 2.619 1.00 20.00 H new ATOM 0 HA TYR A 21 -24.610 -7.391 1.804 1.00 20.00 H new ATOM 0 HB2 TYR A 21 -23.944 -5.190 2.721 1.00 20.00 H new ATOM 0 HB3 TYR A 21 -24.736 -5.563 4.238 1.00 20.00 H new ATOM 0 HD1 TYR A 21 -22.045 -6.860 1.972 1.00 20.00 H new ATOM 0 HD2 TYR A 21 -23.493 -6.564 5.968 1.00 20.00 H new ATOM 0 HE1 TYR A 21 -19.974 -7.889 2.799 1.00 20.00 H new ATOM 0 HE2 TYR A 21 -21.422 -7.589 6.795 1.00 20.00 H new ATOM 0 HH TYR A 21 -19.450 -8.441 6.289 1.00 20.00 H new ATOM 457 N ASN A 22 -26.529 -8.002 4.395 1.00 20.00 N ATOM 458 CA ASN A 22 -26.919 -9.068 5.318 1.00 20.00 C ATOM 459 C ASN A 22 -27.308 -10.319 4.535 1.00 20.00 C ATOM 460 O ASN A 22 -27.081 -11.441 4.980 1.00 20.00 O ATOM 461 CB ASN A 22 -28.069 -8.626 6.241 1.00 20.00 C ATOM 462 CG ASN A 22 -29.443 -8.743 5.603 1.00 20.00 C ATOM 463 OD1 ASN A 22 -29.915 -7.818 4.947 1.00 20.00 O ATOM 464 ND2 ASN A 22 -30.098 -9.875 5.805 1.00 20.00 N ATOM 0 H ASN A 22 -27.120 -7.171 4.425 1.00 20.00 H new ATOM 0 HA ASN A 22 -26.062 -9.296 5.952 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -28.047 -9.229 7.149 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -27.905 -7.591 6.542 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -31.030 -10.003 5.410 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -29.671 -10.620 6.356 1.00 20.00 H new ATOM 471 N GLU A 23 -27.868 -10.109 3.349 1.00 20.00 N ATOM 472 CA GLU A 23 -28.216 -11.206 2.456 1.00 20.00 C ATOM 473 C GLU A 23 -26.959 -11.902 1.953 1.00 20.00 C ATOM 474 O GLU A 23 -26.929 -13.122 1.791 1.00 20.00 O ATOM 475 CB GLU A 23 -29.038 -10.688 1.279 1.00 20.00 C ATOM 476 CG GLU A 23 -30.447 -10.272 1.660 1.00 20.00 C ATOM 477 CD GLU A 23 -31.281 -11.445 2.128 1.00 20.00 C ATOM 478 OE1 GLU A 23 -31.885 -12.126 1.274 1.00 20.00 O ATOM 479 OE2 GLU A 23 -31.338 -11.696 3.349 1.00 20.00 O ATOM 0 H GLU A 23 -28.091 -9.184 2.983 1.00 20.00 H new ATOM 0 HA GLU A 23 -28.814 -11.928 3.012 1.00 20.00 H new ATOM 0 HB2 GLU A 23 -28.524 -9.836 0.834 1.00 20.00 H new ATOM 0 HB3 GLU A 23 -29.091 -11.463 0.514 1.00 20.00 H new ATOM 0 HG2 GLU A 23 -30.402 -9.522 2.450 1.00 20.00 H new ATOM 0 HG3 GLU A 23 -30.930 -9.803 0.803 1.00 20.00 H new ATOM 486 N TRP A 24 -25.921 -11.115 1.715 1.00 20.00 N ATOM 487 CA TRP A 24 -24.640 -11.646 1.282 1.00 20.00 C ATOM 488 C TRP A 24 -23.945 -12.346 2.447 1.00 20.00 C ATOM 489 O TRP A 24 -23.284 -13.368 2.269 1.00 20.00 O ATOM 490 CB TRP A 24 -23.765 -10.519 0.722 1.00 20.00 C ATOM 491 CG TRP A 24 -22.435 -10.983 0.215 1.00 20.00 C ATOM 492 CD1 TRP A 24 -21.206 -10.582 0.654 1.00 20.00 C ATOM 493 CD2 TRP A 24 -22.199 -11.943 -0.820 1.00 20.00 C ATOM 494 NE1 TRP A 24 -20.222 -11.224 -0.054 1.00 20.00 N ATOM 495 CE2 TRP A 24 -20.804 -12.069 -0.961 1.00 20.00 C ATOM 496 CE3 TRP A 24 -23.030 -12.709 -1.642 1.00 20.00 C ATOM 497 CZ2 TRP A 24 -20.226 -12.926 -1.892 1.00 20.00 C ATOM 498 CZ3 TRP A 24 -22.454 -13.561 -2.563 1.00 20.00 C ATOM 499 CH2 TRP A 24 -21.063 -13.664 -2.683 1.00 20.00 C ATOM 0 H TRP A 24 -25.943 -10.100 1.816 1.00 20.00 H new ATOM 0 HA TRP A 24 -24.804 -12.377 0.490 1.00 20.00 H new ATOM 0 HB2 TRP A 24 -24.300 -10.025 -0.089 1.00 20.00 H new ATOM 0 HB3 TRP A 24 -23.607 -9.773 1.501 1.00 20.00 H new ATOM 0 HD1 TRP A 24 -21.034 -9.865 1.443 1.00 20.00 H new ATOM 0 HE1 TRP A 24 -19.219 -11.093 0.074 1.00 20.00 H new ATOM 0 HE3 TRP A 24 -24.104 -12.636 -1.558 1.00 20.00 H new ATOM 0 HZ2 TRP A 24 -19.153 -13.006 -1.987 1.00 20.00 H new ATOM 0 HZ3 TRP A 24 -23.087 -14.158 -3.202 1.00 20.00 H new ATOM 0 HH2 TRP A 24 -20.643 -14.339 -3.414 1.00 20.00 H new ATOM 510 N LEU A 25 -24.126 -11.798 3.642 1.00 20.00 N ATOM 511 CA LEU A 25 -23.559 -12.376 4.851 1.00 20.00 C ATOM 512 C LEU A 25 -24.163 -13.754 5.112 1.00 20.00 C ATOM 513 O LEU A 25 -23.468 -14.680 5.539 1.00 20.00 O ATOM 514 CB LEU A 25 -23.818 -11.450 6.046 1.00 20.00 C ATOM 515 CG LEU A 25 -23.111 -11.838 7.347 1.00 20.00 C ATOM 516 CD1 LEU A 25 -21.602 -11.734 7.187 1.00 20.00 C ATOM 517 CD2 LEU A 25 -23.590 -10.956 8.490 1.00 20.00 C ATOM 0 H LEU A 25 -24.666 -10.947 3.799 1.00 20.00 H new ATOM 0 HA LEU A 25 -22.483 -12.487 4.717 1.00 20.00 H new ATOM 0 HB2 LEU A 25 -23.511 -10.440 5.774 1.00 20.00 H new ATOM 0 HB3 LEU A 25 -24.892 -11.418 6.232 1.00 20.00 H new ATOM 0 HG LEU A 25 -23.358 -12.873 7.581 1.00 20.00 H new ATOM 0 HD11 LEU A 25 -21.117 -12.014 8.122 1.00 20.00 H new ATOM 0 HD12 LEU A 25 -21.273 -12.404 6.393 1.00 20.00 H new ATOM 0 HD13 LEU A 25 -21.333 -10.709 6.931 1.00 20.00 H new ATOM 0 HD21 LEU A 25 -23.079 -11.243 9.409 1.00 20.00 H new ATOM 0 HD22 LEU A 25 -23.369 -9.913 8.262 1.00 20.00 H new ATOM 0 HD23 LEU A 25 -24.665 -11.079 8.619 1.00 20.00 H new ATOM 529 N ARG A 26 -25.460 -13.881 4.840 1.00 20.00 N ATOM 530 CA ARG A 26 -26.155 -15.155 4.980 1.00 20.00 C ATOM 531 C ARG A 26 -25.745 -16.112 3.864 1.00 20.00 C ATOM 532 O ARG A 26 -25.624 -17.318 4.081 1.00 20.00 O ATOM 533 CB ARG A 26 -27.676 -14.952 4.958 1.00 20.00 C ATOM 534 CG ARG A 26 -28.216 -14.137 6.126 1.00 20.00 C ATOM 535 CD ARG A 26 -29.728 -13.959 6.034 1.00 20.00 C ATOM 536 NE ARG A 26 -30.252 -13.117 7.111 1.00 20.00 N ATOM 537 CZ ARG A 26 -31.511 -12.680 7.175 1.00 20.00 C ATOM 538 NH1 ARG A 26 -32.387 -13.027 6.241 1.00 20.00 N ATOM 539 NH2 ARG A 26 -31.894 -11.901 8.177 1.00 20.00 N ATOM 0 H ARG A 26 -26.051 -13.113 4.520 1.00 20.00 H new ATOM 0 HA ARG A 26 -25.875 -15.588 5.940 1.00 20.00 H new ATOM 0 HB2 ARG A 26 -27.951 -14.457 4.027 1.00 20.00 H new ATOM 0 HB3 ARG A 26 -28.161 -15.928 4.956 1.00 20.00 H new ATOM 0 HG2 ARG A 26 -27.964 -14.632 7.064 1.00 20.00 H new ATOM 0 HG3 ARG A 26 -27.734 -13.159 6.142 1.00 20.00 H new ATOM 0 HD2 ARG A 26 -29.982 -13.515 5.072 1.00 20.00 H new ATOM 0 HD3 ARG A 26 -30.210 -14.936 6.071 1.00 20.00 H new ATOM 0 HE ARG A 26 -29.614 -12.847 7.860 1.00 20.00 H new ATOM 0 HH11 ARG A 26 -32.099 -13.630 5.470 1.00 20.00 H new ATOM 0 HH12 ARG A 26 -33.349 -12.691 6.294 1.00 20.00 H new ATOM 0 HH21 ARG A 26 -31.226 -11.635 8.900 1.00 20.00 H new ATOM 0 HH22 ARG A 26 -32.857 -11.568 8.225 1.00 20.00 H new ATOM 553 N ALA A 27 -25.513 -15.561 2.676 1.00 20.00 N ATOM 554 CA ALA A 27 -25.110 -16.353 1.517 1.00 20.00 C ATOM 555 C ALA A 27 -23.721 -16.943 1.716 1.00 20.00 C ATOM 556 O ALA A 27 -23.422 -18.036 1.233 1.00 20.00 O ATOM 557 CB ALA A 27 -25.138 -15.503 0.257 1.00 20.00 C ATOM 0 H ALA A 27 -25.598 -14.562 2.490 1.00 20.00 H new ATOM 0 HA ALA A 27 -25.820 -17.173 1.407 1.00 20.00 H new ATOM 0 HB1 ALA A 27 -24.835 -16.109 -0.597 1.00 20.00 H new ATOM 0 HB2 ALA A 27 -26.148 -15.126 0.095 1.00 20.00 H new ATOM 0 HB3 ALA A 27 -24.451 -14.664 0.369 1.00 20.00 H new ATOM 563 N LYS A 28 -22.880 -16.210 2.432 1.00 20.00 N ATOM 564 CA LYS A 28 -21.530 -16.666 2.740 1.00 20.00 C ATOM 565 C LYS A 28 -21.587 -17.921 3.613 1.00 20.00 C ATOM 566 O LYS A 28 -20.687 -18.760 3.585 1.00 20.00 O ATOM 567 CB LYS A 28 -20.742 -15.553 3.443 1.00 20.00 C ATOM 568 CG LYS A 28 -19.296 -15.918 3.747 1.00 20.00 C ATOM 569 CD LYS A 28 -18.564 -14.769 4.422 1.00 20.00 C ATOM 570 CE LYS A 28 -17.108 -15.117 4.713 1.00 20.00 C ATOM 571 NZ LYS A 28 -16.985 -16.285 5.626 1.00 20.00 N ATOM 0 H LYS A 28 -23.110 -15.292 2.813 1.00 20.00 H new ATOM 0 HA LYS A 28 -21.018 -16.914 1.810 1.00 20.00 H new ATOM 0 HB2 LYS A 28 -20.757 -14.660 2.818 1.00 20.00 H new ATOM 0 HB3 LYS A 28 -21.246 -15.298 4.375 1.00 20.00 H new ATOM 0 HG2 LYS A 28 -19.269 -16.797 4.391 1.00 20.00 H new ATOM 0 HG3 LYS A 28 -18.784 -16.184 2.822 1.00 20.00 H new ATOM 0 HD2 LYS A 28 -18.606 -13.886 3.784 1.00 20.00 H new ATOM 0 HD3 LYS A 28 -19.070 -14.513 5.353 1.00 20.00 H new ATOM 0 HE2 LYS A 28 -16.593 -15.333 3.777 1.00 20.00 H new ATOM 0 HE3 LYS A 28 -16.611 -14.255 5.158 1.00 20.00 H new ATOM 0 HZ1 LYS A 28 -15.999 -16.373 5.946 1.00 20.00 H new ATOM 0 HZ2 LYS A 28 -17.605 -16.149 6.450 1.00 20.00 H new ATOM 0 HZ3 LYS A 28 -17.264 -17.151 5.122 1.00 20.00 H new ATOM 585 N VAL A 29 -22.665 -18.046 4.374 1.00 20.00 N ATOM 586 CA VAL A 29 -22.882 -19.217 5.208 1.00 20.00 C ATOM 587 C VAL A 29 -23.626 -20.296 4.431 1.00 20.00 C ATOM 588 O VAL A 29 -23.144 -21.421 4.290 1.00 20.00 O ATOM 589 CB VAL A 29 -23.681 -18.864 6.478 1.00 20.00 C ATOM 590 CG1 VAL A 29 -23.922 -20.101 7.327 1.00 20.00 C ATOM 591 CG2 VAL A 29 -22.959 -17.797 7.277 1.00 20.00 C ATOM 0 H VAL A 29 -23.405 -17.347 4.430 1.00 20.00 H new ATOM 0 HA VAL A 29 -21.902 -19.590 5.505 1.00 20.00 H new ATOM 0 HB VAL A 29 -24.651 -18.470 6.174 1.00 20.00 H new ATOM 0 HG11 VAL A 29 -24.488 -19.827 8.217 1.00 20.00 H new ATOM 0 HG12 VAL A 29 -24.486 -20.834 6.750 1.00 20.00 H new ATOM 0 HG13 VAL A 29 -22.965 -20.531 7.623 1.00 20.00 H new ATOM 0 HG21 VAL A 29 -23.536 -17.559 8.171 1.00 20.00 H new ATOM 0 HG22 VAL A 29 -21.975 -18.164 7.568 1.00 20.00 H new ATOM 0 HG23 VAL A 29 -22.847 -16.900 6.668 1.00 20.00 H new ATOM 772 N HIS A 42 -42.339 -27.974 -0.563 1.00 20.00 N ATOM 773 CA HIS A 42 -43.370 -27.627 -1.534 1.00 20.00 C ATOM 774 C HIS A 42 -44.300 -26.575 -0.948 1.00 20.00 C ATOM 775 O HIS A 42 -44.992 -25.864 -1.677 1.00 20.00 O ATOM 776 CB HIS A 42 -44.169 -28.867 -1.954 1.00 20.00 C ATOM 777 CG HIS A 42 -43.427 -29.783 -2.883 1.00 20.00 C ATOM 778 ND1 HIS A 42 -44.060 -30.616 -3.779 1.00 20.00 N ATOM 779 CD2 HIS A 42 -42.099 -29.996 -3.054 1.00 20.00 C ATOM 780 CE1 HIS A 42 -43.159 -31.297 -4.460 1.00 20.00 C ATOM 781 NE2 HIS A 42 -41.963 -30.938 -4.040 1.00 20.00 N ATOM 0 HA HIS A 42 -42.884 -27.222 -2.422 1.00 20.00 H new ATOM 0 HB2 HIS A 42 -44.453 -29.424 -1.061 1.00 20.00 H new ATOM 0 HB3 HIS A 42 -45.092 -28.546 -2.437 1.00 20.00 H new ATOM 0 HD2 HIS A 42 -41.298 -29.513 -2.514 1.00 20.00 H new ATOM 0 HE1 HIS A 42 -43.366 -32.025 -5.231 1.00 20.00 H new ATOM 0 HE2 HIS A 42 -41.078 -31.303 -4.392 1.00 20.00 H new ATOM 790 N ASP A 43 -44.291 -26.470 0.378 1.00 20.00 N ATOM 791 CA ASP A 43 -45.071 -25.452 1.075 1.00 20.00 C ATOM 792 C ASP A 43 -44.568 -24.059 0.725 1.00 20.00 C ATOM 793 O ASP A 43 -45.317 -23.088 0.790 1.00 20.00 O ATOM 794 CB ASP A 43 -45.017 -25.651 2.594 1.00 20.00 C ATOM 795 CG ASP A 43 -45.927 -26.761 3.079 1.00 20.00 C ATOM 796 OD1 ASP A 43 -47.130 -26.500 3.282 1.00 20.00 O ATOM 797 OD2 ASP A 43 -45.442 -27.897 3.274 1.00 20.00 O ATOM 0 H ASP A 43 -43.751 -27.079 0.992 1.00 20.00 H new ATOM 0 HA ASP A 43 -46.106 -25.553 0.749 1.00 20.00 H new ATOM 0 HB2 ASP A 43 -43.992 -25.874 2.889 1.00 20.00 H new ATOM 0 HB3 ASP A 43 -45.295 -24.719 3.087 1.00 20.00 H new ATOM 802 N GLU A 44 -43.301 -23.975 0.333 1.00 20.00 N ATOM 803 CA GLU A 44 -42.690 -22.702 -0.029 1.00 20.00 C ATOM 804 C GLU A 44 -43.374 -22.125 -1.266 1.00 20.00 C ATOM 805 O GLU A 44 -43.562 -20.912 -1.384 1.00 20.00 O ATOM 806 CB GLU A 44 -41.194 -22.894 -0.294 1.00 20.00 C ATOM 807 CG GLU A 44 -40.421 -21.594 -0.444 1.00 20.00 C ATOM 808 CD GLU A 44 -40.338 -20.815 0.853 1.00 20.00 C ATOM 809 OE1 GLU A 44 -41.243 -19.994 1.124 1.00 20.00 O ATOM 810 OE2 GLU A 44 -39.367 -21.018 1.614 1.00 20.00 O ATOM 0 H GLU A 44 -42.676 -24.777 0.258 1.00 20.00 H new ATOM 0 HA GLU A 44 -42.814 -22.003 0.798 1.00 20.00 H new ATOM 0 HB2 GLU A 44 -40.761 -23.470 0.524 1.00 20.00 H new ATOM 0 HB3 GLU A 44 -41.069 -23.486 -1.201 1.00 20.00 H new ATOM 0 HG2 GLU A 44 -39.413 -21.813 -0.798 1.00 20.00 H new ATOM 0 HG3 GLU A 44 -40.899 -20.977 -1.205 1.00 20.00 H new ATOM 817 N VAL A 45 -43.766 -23.010 -2.173 1.00 20.00 N ATOM 818 CA VAL A 45 -44.451 -22.611 -3.394 1.00 20.00 C ATOM 819 C VAL A 45 -45.854 -22.103 -3.075 1.00 20.00 C ATOM 820 O VAL A 45 -46.288 -21.071 -3.591 1.00 20.00 O ATOM 821 CB VAL A 45 -44.532 -23.779 -4.399 1.00 20.00 C ATOM 822 CG1 VAL A 45 -45.230 -23.348 -5.681 1.00 20.00 C ATOM 823 CG2 VAL A 45 -43.142 -24.315 -4.699 1.00 20.00 C ATOM 0 H VAL A 45 -43.620 -24.016 -2.084 1.00 20.00 H new ATOM 0 HA VAL A 45 -43.874 -21.807 -3.851 1.00 20.00 H new ATOM 0 HB VAL A 45 -45.122 -24.577 -3.948 1.00 20.00 H new ATOM 0 HG11 VAL A 45 -45.274 -24.190 -6.372 1.00 20.00 H new ATOM 0 HG12 VAL A 45 -46.242 -23.015 -5.450 1.00 20.00 H new ATOM 0 HG13 VAL A 45 -44.675 -22.530 -6.140 1.00 20.00 H new ATOM 0 HG21 VAL A 45 -43.215 -25.139 -5.409 1.00 20.00 H new ATOM 0 HG22 VAL A 45 -42.530 -23.521 -5.126 1.00 20.00 H new ATOM 0 HG23 VAL A 45 -42.682 -24.671 -3.777 1.00 20.00 H new ATOM 833 N GLU A 46 -46.550 -22.823 -2.200 1.00 20.00 N ATOM 834 CA GLU A 46 -47.884 -22.416 -1.763 1.00 20.00 C ATOM 835 C GLU A 46 -47.803 -21.095 -1.005 1.00 20.00 C ATOM 836 O GLU A 46 -48.689 -20.245 -1.114 1.00 20.00 O ATOM 837 CB GLU A 46 -48.524 -23.499 -0.885 1.00 20.00 C ATOM 838 CG GLU A 46 -49.937 -23.160 -0.427 1.00 20.00 C ATOM 839 CD GLU A 46 -50.582 -24.276 0.368 1.00 20.00 C ATOM 840 OE1 GLU A 46 -50.192 -24.486 1.537 1.00 20.00 O ATOM 841 OE2 GLU A 46 -51.498 -24.939 -0.165 1.00 20.00 O ATOM 0 H GLU A 46 -46.214 -23.690 -1.780 1.00 20.00 H new ATOM 0 HA GLU A 46 -48.511 -22.281 -2.644 1.00 20.00 H new ATOM 0 HB2 GLU A 46 -48.546 -24.437 -1.439 1.00 20.00 H new ATOM 0 HB3 GLU A 46 -47.897 -23.661 -0.009 1.00 20.00 H new ATOM 0 HG2 GLU A 46 -49.909 -22.256 0.182 1.00 20.00 H new ATOM 0 HG3 GLU A 46 -50.553 -22.939 -1.299 1.00 20.00 H new ATOM 848 N ARG A 47 -46.722 -20.927 -0.254 1.00 20.00 N ATOM 849 CA ARG A 47 -46.467 -19.692 0.475 1.00 20.00 C ATOM 850 C ARG A 47 -46.268 -18.530 -0.494 1.00 20.00 C ATOM 851 O ARG A 47 -46.716 -17.414 -0.236 1.00 20.00 O ATOM 852 CB ARG A 47 -45.234 -19.855 1.369 1.00 20.00 C ATOM 853 CG ARG A 47 -44.844 -18.592 2.119 1.00 20.00 C ATOM 854 CD ARG A 47 -43.601 -18.809 2.965 1.00 20.00 C ATOM 855 NE ARG A 47 -43.829 -19.772 4.042 1.00 20.00 N ATOM 856 CZ ARG A 47 -43.038 -20.816 4.294 1.00 20.00 C ATOM 857 NH1 ARG A 47 -42.007 -21.090 3.504 1.00 20.00 N ATOM 858 NH2 ARG A 47 -43.292 -21.598 5.333 1.00 20.00 N ATOM 0 H ARG A 47 -46.001 -21.639 -0.134 1.00 20.00 H new ATOM 0 HA ARG A 47 -47.331 -19.473 1.102 1.00 20.00 H new ATOM 0 HB2 ARG A 47 -45.423 -20.650 2.090 1.00 20.00 H new ATOM 0 HB3 ARG A 47 -44.392 -20.175 0.755 1.00 20.00 H new ATOM 0 HG2 ARG A 47 -44.665 -17.786 1.408 1.00 20.00 H new ATOM 0 HG3 ARG A 47 -45.669 -18.277 2.757 1.00 20.00 H new ATOM 0 HD2 ARG A 47 -42.788 -19.162 2.330 1.00 20.00 H new ATOM 0 HD3 ARG A 47 -43.283 -17.858 3.391 1.00 20.00 H new ATOM 0 HE ARG A 47 -44.645 -19.637 4.639 1.00 20.00 H new ATOM 0 HH11 ARG A 47 -41.813 -20.500 2.695 1.00 20.00 H new ATOM 0 HH12 ARG A 47 -41.408 -21.891 3.706 1.00 20.00 H new ATOM 0 HH21 ARG A 47 -44.090 -21.401 5.937 1.00 20.00 H new ATOM 0 HH22 ARG A 47 -42.689 -22.397 5.529 1.00 20.00 H new ATOM 872 N ARG A 48 -45.612 -18.799 -1.617 1.00 20.00 N ATOM 873 CA ARG A 48 -45.402 -17.773 -2.629 1.00 20.00 C ATOM 874 C ARG A 48 -46.713 -17.442 -3.334 1.00 20.00 C ATOM 875 O ARG A 48 -46.939 -16.309 -3.734 1.00 20.00 O ATOM 876 CB ARG A 48 -44.348 -18.204 -3.653 1.00 20.00 C ATOM 877 CG ARG A 48 -44.082 -17.154 -4.726 1.00 20.00 C ATOM 878 CD ARG A 48 -43.502 -15.874 -4.136 1.00 20.00 C ATOM 879 NE ARG A 48 -43.624 -14.740 -5.053 1.00 20.00 N ATOM 880 CZ ARG A 48 -42.614 -13.948 -5.417 1.00 20.00 C ATOM 881 NH1 ARG A 48 -41.381 -14.183 -4.981 1.00 20.00 N ATOM 882 NH2 ARG A 48 -42.837 -12.924 -6.230 1.00 20.00 N ATOM 0 H ARG A 48 -45.219 -19.712 -1.848 1.00 20.00 H new ATOM 0 HA ARG A 48 -45.035 -16.880 -2.123 1.00 20.00 H new ATOM 0 HB2 ARG A 48 -43.416 -18.426 -3.133 1.00 20.00 H new ATOM 0 HB3 ARG A 48 -44.673 -19.128 -4.132 1.00 20.00 H new ATOM 0 HG2 ARG A 48 -43.392 -17.558 -5.466 1.00 20.00 H new ATOM 0 HG3 ARG A 48 -45.011 -16.925 -5.248 1.00 20.00 H new ATOM 0 HD2 ARG A 48 -44.014 -15.641 -3.202 1.00 20.00 H new ATOM 0 HD3 ARG A 48 -42.451 -16.031 -3.893 1.00 20.00 H new ATOM 0 HE ARG A 48 -44.546 -14.541 -5.441 1.00 20.00 H new ATOM 0 HH11 ARG A 48 -41.201 -14.974 -4.363 1.00 20.00 H new ATOM 0 HH12 ARG A 48 -40.615 -13.572 -5.264 1.00 20.00 H new ATOM 0 HH21 ARG A 48 -43.779 -12.743 -6.576 1.00 20.00 H new ATOM 0 HH22 ARG A 48 -42.066 -12.317 -6.509 1.00 20.00 H new ATOM 896 N MET A 49 -47.583 -18.431 -3.476 1.00 20.00 N ATOM 897 CA MET A 49 -48.904 -18.197 -4.052 1.00 20.00 C ATOM 898 C MET A 49 -49.756 -17.392 -3.078 1.00 20.00 C ATOM 899 O MET A 49 -50.671 -16.671 -3.469 1.00 20.00 O ATOM 900 CB MET A 49 -49.596 -19.518 -4.388 1.00 20.00 C ATOM 901 CG MET A 49 -48.947 -20.272 -5.535 1.00 20.00 C ATOM 902 SD MET A 49 -48.874 -19.303 -7.055 1.00 20.00 S ATOM 903 CE MET A 49 -48.063 -20.464 -8.151 1.00 20.00 C ATOM 0 H MET A 49 -47.403 -19.397 -3.203 1.00 20.00 H new ATOM 0 HA MET A 49 -48.782 -17.633 -4.977 1.00 20.00 H new ATOM 0 HB2 MET A 49 -49.597 -20.153 -3.502 1.00 20.00 H new ATOM 0 HB3 MET A 49 -50.638 -19.319 -4.639 1.00 20.00 H new ATOM 0 HG2 MET A 49 -47.937 -20.564 -5.247 1.00 20.00 H new ATOM 0 HG3 MET A 49 -49.504 -21.190 -5.721 1.00 20.00 H new ATOM 0 HE1 MET A 49 -47.944 -20.012 -9.136 1.00 20.00 H new ATOM 0 HE2 MET A 49 -47.083 -20.721 -7.749 1.00 20.00 H new ATOM 0 HE3 MET A 49 -48.668 -21.367 -8.237 1.00 20.00 H new ATOM 913 N ALA A 50 -49.417 -17.512 -1.805 1.00 20.00 N ATOM 914 CA ALA A 50 -50.109 -16.809 -0.738 1.00 20.00 C ATOM 915 C ALA A 50 -49.656 -15.358 -0.638 1.00 20.00 C ATOM 916 O ALA A 50 -50.210 -14.596 0.149 1.00 20.00 O ATOM 917 CB ALA A 50 -49.889 -17.518 0.586 1.00 20.00 C ATOM 0 H ALA A 50 -48.651 -18.102 -1.482 1.00 20.00 H new ATOM 0 HA ALA A 50 -51.173 -16.811 -0.974 1.00 20.00 H new ATOM 0 HB1 ALA A 50 -50.412 -16.982 1.377 1.00 20.00 H new ATOM 0 HB2 ALA A 50 -50.273 -18.536 0.522 1.00 20.00 H new ATOM 0 HB3 ALA A 50 -48.823 -17.546 0.811 1.00 20.00 H new ATOM 923 N GLU A 51 -48.634 -14.993 -1.421 1.00 20.00 N ATOM 924 CA GLU A 51 -48.016 -13.663 -1.351 1.00 20.00 C ATOM 925 C GLU A 51 -49.050 -12.537 -1.341 1.00 20.00 C ATOM 926 O GLU A 51 -48.834 -11.503 -0.714 1.00 20.00 O ATOM 927 CB GLU A 51 -47.028 -13.453 -2.506 1.00 20.00 C ATOM 928 CG GLU A 51 -47.670 -13.388 -3.885 1.00 20.00 C ATOM 929 CD GLU A 51 -46.662 -13.101 -4.979 1.00 20.00 C ATOM 930 OE1 GLU A 51 -46.293 -11.920 -5.155 1.00 20.00 O ATOM 931 OE2 GLU A 51 -46.226 -14.052 -5.666 1.00 20.00 O ATOM 0 H GLU A 51 -48.213 -15.608 -2.118 1.00 20.00 H new ATOM 0 HA GLU A 51 -47.476 -13.624 -0.405 1.00 20.00 H new ATOM 0 HB2 GLU A 51 -46.477 -12.529 -2.332 1.00 20.00 H new ATOM 0 HB3 GLU A 51 -46.300 -14.264 -2.496 1.00 20.00 H new ATOM 0 HG2 GLU A 51 -48.170 -14.333 -4.095 1.00 20.00 H new ATOM 0 HG3 GLU A 51 -48.437 -12.614 -3.889 1.00 20.00 H new ATOM 938 N ARG A 52 -50.168 -12.747 -2.028 1.00 20.00 N ATOM 939 CA ARG A 52 -51.253 -11.775 -2.051 1.00 20.00 C ATOM 940 C ARG A 52 -51.773 -11.501 -0.643 1.00 20.00 C ATOM 941 O ARG A 52 -51.844 -10.353 -0.208 1.00 20.00 O ATOM 942 CB ARG A 52 -52.391 -12.291 -2.928 1.00 20.00 C ATOM 943 CG ARG A 52 -53.580 -11.352 -3.019 1.00 20.00 C ATOM 944 CD ARG A 52 -54.686 -11.962 -3.860 1.00 20.00 C ATOM 945 NE ARG A 52 -54.206 -12.355 -5.182 1.00 20.00 N ATOM 946 CZ ARG A 52 -54.811 -13.253 -5.954 1.00 20.00 C ATOM 947 NH1 ARG A 52 -55.947 -13.822 -5.559 1.00 20.00 N ATOM 948 NH2 ARG A 52 -54.286 -13.573 -7.130 1.00 20.00 N ATOM 0 H ARG A 52 -50.346 -13.587 -2.579 1.00 20.00 H new ATOM 0 HA ARG A 52 -50.867 -10.842 -2.462 1.00 20.00 H new ATOM 0 HB2 ARG A 52 -52.008 -12.472 -3.932 1.00 20.00 H new ATOM 0 HB3 ARG A 52 -52.729 -13.251 -2.538 1.00 20.00 H new ATOM 0 HG2 ARG A 52 -53.955 -11.135 -2.019 1.00 20.00 H new ATOM 0 HG3 ARG A 52 -53.267 -10.403 -3.455 1.00 20.00 H new ATOM 0 HD2 ARG A 52 -55.094 -12.833 -3.348 1.00 20.00 H new ATOM 0 HD3 ARG A 52 -55.500 -11.245 -3.967 1.00 20.00 H new ATOM 0 HE ARG A 52 -53.356 -11.915 -5.534 1.00 20.00 H new ATOM 0 HH11 ARG A 52 -56.358 -13.570 -4.660 1.00 20.00 H new ATOM 0 HH12 ARG A 52 -56.407 -14.510 -6.155 1.00 20.00 H new ATOM 0 HH21 ARG A 52 -53.421 -13.131 -7.440 1.00 20.00 H new ATOM 0 HH22 ARG A 52 -54.748 -14.261 -7.724 1.00 20.00 H new ATOM 962 N PHE A 53 -52.119 -12.565 0.068 1.00 20.00 N ATOM 963 CA PHE A 53 -52.641 -12.452 1.421 1.00 20.00 C ATOM 964 C PHE A 53 -51.510 -12.180 2.400 1.00 20.00 C ATOM 965 O PHE A 53 -51.711 -11.599 3.467 1.00 20.00 O ATOM 966 CB PHE A 53 -53.373 -13.737 1.812 1.00 20.00 C ATOM 967 CG PHE A 53 -54.591 -14.018 0.976 1.00 20.00 C ATOM 968 CD1 PHE A 53 -54.493 -14.731 -0.211 1.00 20.00 C ATOM 969 CD2 PHE A 53 -55.835 -13.562 1.377 1.00 20.00 C ATOM 970 CE1 PHE A 53 -55.613 -14.984 -0.977 1.00 20.00 C ATOM 971 CE2 PHE A 53 -56.959 -13.813 0.613 1.00 20.00 C ATOM 972 CZ PHE A 53 -56.847 -14.522 -0.564 1.00 20.00 C ATOM 0 H PHE A 53 -52.046 -13.523 -0.274 1.00 20.00 H new ATOM 0 HA PHE A 53 -53.344 -11.620 1.456 1.00 20.00 H new ATOM 0 HB2 PHE A 53 -52.684 -14.577 1.728 1.00 20.00 H new ATOM 0 HB3 PHE A 53 -53.669 -13.672 2.859 1.00 20.00 H new ATOM 0 HD1 PHE A 53 -53.529 -15.092 -0.539 1.00 20.00 H new ATOM 0 HD2 PHE A 53 -55.928 -13.004 2.297 1.00 20.00 H new ATOM 0 HE1 PHE A 53 -55.524 -15.542 -1.897 1.00 20.00 H new ATOM 0 HE2 PHE A 53 -57.924 -13.454 0.938 1.00 20.00 H new ATOM 0 HZ PHE A 53 -57.724 -14.716 -1.163 1.00 20.00 H new ATOM 982 N ALA A 54 -50.311 -12.595 2.015 1.00 20.00 N ATOM 983 CA ALA A 54 -49.128 -12.411 2.837 1.00 20.00 C ATOM 984 C ALA A 54 -48.737 -10.942 2.931 1.00 20.00 C ATOM 985 O ALA A 54 -47.948 -10.561 3.788 1.00 20.00 O ATOM 986 CB ALA A 54 -47.975 -13.232 2.292 1.00 20.00 C ATOM 0 H ALA A 54 -50.134 -13.066 1.128 1.00 20.00 H new ATOM 0 HA ALA A 54 -49.364 -12.757 3.844 1.00 20.00 H new ATOM 0 HB1 ALA A 54 -47.095 -13.084 2.918 1.00 20.00 H new ATOM 0 HB2 ALA A 54 -48.248 -14.287 2.293 1.00 20.00 H new ATOM 0 HB3 ALA A 54 -47.753 -12.915 1.273 1.00 20.00 H new ATOM 992 N LYS A 55 -49.288 -10.114 2.049 1.00 20.00 N ATOM 993 CA LYS A 55 -49.054 -8.676 2.121 1.00 20.00 C ATOM 994 C LYS A 55 -49.624 -8.124 3.421 1.00 20.00 C ATOM 995 O LYS A 55 -49.126 -7.140 3.965 1.00 20.00 O ATOM 996 CB LYS A 55 -49.687 -7.947 0.930 1.00 20.00 C ATOM 997 CG LYS A 55 -49.096 -8.331 -0.422 1.00 20.00 C ATOM 998 CD LYS A 55 -49.651 -7.469 -1.547 1.00 20.00 C ATOM 999 CE LYS A 55 -51.161 -7.610 -1.675 1.00 20.00 C ATOM 1000 NZ LYS A 55 -51.705 -6.813 -2.808 1.00 20.00 N ATOM 0 H LYS A 55 -49.894 -10.410 1.283 1.00 20.00 H new ATOM 0 HA LYS A 55 -47.977 -8.508 2.090 1.00 20.00 H new ATOM 0 HB2 LYS A 55 -50.757 -8.154 0.918 1.00 20.00 H new ATOM 0 HB3 LYS A 55 -49.572 -6.873 1.073 1.00 20.00 H new ATOM 0 HG2 LYS A 55 -48.011 -8.229 -0.387 1.00 20.00 H new ATOM 0 HG3 LYS A 55 -49.311 -9.380 -0.628 1.00 20.00 H new ATOM 0 HD2 LYS A 55 -49.398 -6.425 -1.364 1.00 20.00 H new ATOM 0 HD3 LYS A 55 -49.179 -7.751 -2.488 1.00 20.00 H new ATOM 0 HE2 LYS A 55 -51.416 -8.660 -1.816 1.00 20.00 H new ATOM 0 HE3 LYS A 55 -51.634 -7.289 -0.747 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 -52.736 -6.939 -2.857 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 -51.486 -5.807 -2.662 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 -51.274 -7.135 -3.698 1.00 20.00 H new ATOM 1014 N MET A 56 -50.650 -8.794 3.926 1.00 20.00 N ATOM 1015 CA MET A 56 -51.346 -8.358 5.127 1.00 20.00 C ATOM 1016 C MET A 56 -50.739 -8.972 6.388 1.00 20.00 C ATOM 1017 O MET A 56 -51.320 -8.875 7.466 1.00 20.00 O ATOM 1018 CB MET A 56 -52.829 -8.727 5.040 1.00 20.00 C ATOM 1019 CG MET A 56 -53.559 -8.078 3.876 1.00 20.00 C ATOM 1020 SD MET A 56 -53.578 -6.279 3.980 1.00 20.00 S ATOM 1021 CE MET A 56 -54.435 -5.868 2.461 1.00 20.00 C ATOM 0 H MET A 56 -51.022 -9.651 3.517 1.00 20.00 H new ATOM 0 HA MET A 56 -51.239 -7.275 5.193 1.00 20.00 H new ATOM 0 HB2 MET A 56 -52.919 -9.810 4.954 1.00 20.00 H new ATOM 0 HB3 MET A 56 -53.320 -8.439 5.970 1.00 20.00 H new ATOM 0 HG2 MET A 56 -53.084 -8.378 2.942 1.00 20.00 H new ATOM 0 HG3 MET A 56 -54.584 -8.447 3.845 1.00 20.00 H new ATOM 0 HE1 MET A 56 -54.527 -4.785 2.377 1.00 20.00 H new ATOM 0 HE2 MET A 56 -53.872 -6.251 1.610 1.00 20.00 H new ATOM 0 HE3 MET A 56 -55.428 -6.317 2.471 1.00 20.00 H new ATOM 1031 N ARG A 57 -49.578 -9.611 6.261 1.00 20.00 N ATOM 1032 CA ARG A 57 -48.946 -10.265 7.409 1.00 20.00 C ATOM 1033 C ARG A 57 -48.589 -9.259 8.498 1.00 20.00 C ATOM 1034 O ARG A 57 -48.636 -9.580 9.685 1.00 20.00 O ATOM 1035 CB ARG A 57 -47.686 -11.041 7.002 1.00 20.00 C ATOM 1036 CG ARG A 57 -46.609 -10.181 6.361 1.00 20.00 C ATOM 1037 CD ARG A 57 -45.274 -10.908 6.271 1.00 20.00 C ATOM 1038 NE ARG A 57 -45.408 -12.278 5.770 1.00 20.00 N ATOM 1039 CZ ARG A 57 -45.102 -12.663 4.529 1.00 20.00 C ATOM 1040 NH1 ARG A 57 -44.743 -11.767 3.615 1.00 20.00 N ATOM 1041 NH2 ARG A 57 -45.170 -13.947 4.201 1.00 20.00 N ATOM 0 H ARG A 57 -49.059 -9.691 5.386 1.00 20.00 H new ATOM 0 HA ARG A 57 -49.678 -10.970 7.802 1.00 20.00 H new ATOM 0 HB2 ARG A 57 -47.270 -11.527 7.885 1.00 20.00 H new ATOM 0 HB3 ARG A 57 -47.968 -11.831 6.306 1.00 20.00 H new ATOM 0 HG2 ARG A 57 -46.929 -9.886 5.362 1.00 20.00 H new ATOM 0 HG3 ARG A 57 -46.485 -9.266 6.939 1.00 20.00 H new ATOM 0 HD2 ARG A 57 -44.605 -10.350 5.616 1.00 20.00 H new ATOM 0 HD3 ARG A 57 -44.810 -10.930 7.257 1.00 20.00 H new ATOM 0 HE ARG A 57 -45.759 -12.987 6.414 1.00 20.00 H new ATOM 0 HH11 ARG A 57 -44.700 -10.778 3.860 1.00 20.00 H new ATOM 0 HH12 ARG A 57 -44.511 -12.069 2.669 1.00 20.00 H new ATOM 0 HH21 ARG A 57 -45.455 -14.637 4.896 1.00 20.00 H new ATOM 0 HH22 ARG A 57 -44.937 -14.244 3.254 1.00 20.00 H new