USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=4 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= 0.148 K(o=0.15,f=-0.68) USER MOD Single : A 19 ASN : amide:sc= -2.83! C(o=-2.8!,f=-3.4!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0205 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.0197 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 28 LYS NZ :NH3+ -127:sc= 0.0244 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,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 161:sc= -0.153 (180deg=-0.706) USER MOD ----------------------------------------------------------------- ATOM 364 N GLU A 16 -31.399 0.025 5.227 1.00 20.00 N ATOM 365 CA GLU A 16 -31.571 -0.552 3.901 1.00 20.00 C ATOM 366 C GLU A 16 -30.237 -0.760 3.184 1.00 20.00 C ATOM 367 O GLU A 16 -30.096 -1.679 2.378 1.00 20.00 O ATOM 368 CB GLU A 16 -32.520 0.311 3.050 1.00 20.00 C ATOM 369 CG GLU A 16 -32.537 1.795 3.410 1.00 20.00 C ATOM 370 CD GLU A 16 -31.197 2.478 3.231 1.00 20.00 C ATOM 371 OE1 GLU A 16 -30.887 2.910 2.102 1.00 20.00 O ATOM 372 OE2 GLU A 16 -30.450 2.590 4.226 1.00 20.00 O ATOM 0 HA GLU A 16 -32.020 -1.536 4.035 1.00 20.00 H new ATOM 0 HB2 GLU A 16 -32.238 0.210 2.002 1.00 20.00 H new ATOM 0 HB3 GLU A 16 -33.532 -0.083 3.148 1.00 20.00 H new ATOM 0 HG2 GLU A 16 -33.279 2.302 2.793 1.00 20.00 H new ATOM 0 HG3 GLU A 16 -32.856 1.905 4.446 1.00 20.00 H new ATOM 379 N GLN A 17 -29.256 0.080 3.492 1.00 20.00 N ATOM 380 CA GLN A 17 -27.940 -0.007 2.855 1.00 20.00 C ATOM 381 C GLN A 17 -27.233 -1.305 3.223 1.00 20.00 C ATOM 382 O GLN A 17 -26.312 -1.740 2.536 1.00 20.00 O ATOM 383 CB GLN A 17 -27.059 1.183 3.245 1.00 20.00 C ATOM 384 CG GLN A 17 -27.571 2.519 2.732 1.00 20.00 C ATOM 385 CD GLN A 17 -27.561 2.605 1.217 1.00 20.00 C ATOM 386 OE1 GLN A 17 -26.714 2.007 0.553 1.00 20.00 O ATOM 387 NE2 GLN A 17 -28.515 3.330 0.656 1.00 20.00 N ATOM 0 H GLN A 17 -29.343 0.830 4.178 1.00 20.00 H new ATOM 0 HA GLN A 17 -28.103 0.011 1.777 1.00 20.00 H new ATOM 0 HB2 GLN A 17 -26.983 1.226 4.331 1.00 20.00 H new ATOM 0 HB3 GLN A 17 -26.052 1.019 2.862 1.00 20.00 H new ATOM 0 HG2 GLN A 17 -28.587 2.678 3.095 1.00 20.00 H new ATOM 0 HG3 GLN A 17 -26.957 3.321 3.142 1.00 20.00 H new ATOM 0 HE21 GLN A 17 -29.199 3.811 1.239 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -28.566 3.408 -0.360 1.00 20.00 H new ATOM 396 N GLU A 18 -27.671 -1.918 4.309 1.00 20.00 N ATOM 397 CA GLU A 18 -27.080 -3.164 4.772 1.00 20.00 C ATOM 398 C GLU A 18 -27.670 -4.348 4.020 1.00 20.00 C ATOM 399 O GLU A 18 -27.029 -5.382 3.883 1.00 20.00 O ATOM 400 CB GLU A 18 -27.323 -3.336 6.273 1.00 20.00 C ATOM 401 CG GLU A 18 -26.671 -4.567 6.881 1.00 20.00 C ATOM 402 CD GLU A 18 -27.087 -4.783 8.319 1.00 20.00 C ATOM 403 OE1 GLU A 18 -26.515 -4.127 9.211 1.00 20.00 O ATOM 404 OE2 GLU A 18 -27.986 -5.614 8.566 1.00 20.00 O ATOM 0 H GLU A 18 -28.436 -1.573 4.889 1.00 20.00 H new ATOM 0 HA GLU A 18 -26.007 -3.126 4.582 1.00 20.00 H new ATOM 0 HB2 GLU A 18 -26.953 -2.451 6.792 1.00 20.00 H new ATOM 0 HB3 GLU A 18 -28.397 -3.384 6.451 1.00 20.00 H new ATOM 0 HG2 GLU A 18 -26.937 -5.445 6.292 1.00 20.00 H new ATOM 0 HG3 GLU A 18 -25.587 -4.465 6.830 1.00 20.00 H new ATOM 411 N ASN A 19 -28.883 -4.176 3.505 1.00 20.00 N ATOM 412 CA ASN A 19 -29.638 -5.281 2.909 1.00 20.00 C ATOM 413 C ASN A 19 -28.913 -5.875 1.707 1.00 20.00 C ATOM 414 O ASN A 19 -29.124 -7.039 1.360 1.00 20.00 O ATOM 415 CB ASN A 19 -31.039 -4.825 2.482 1.00 20.00 C ATOM 416 CG ASN A 19 -31.842 -4.201 3.610 1.00 20.00 C ATOM 417 OD1 ASN A 19 -32.724 -3.377 3.369 1.00 20.00 O ATOM 418 ND2 ASN A 19 -31.550 -4.577 4.845 1.00 20.00 N ATOM 0 H ASN A 19 -29.369 -3.279 3.487 1.00 20.00 H new ATOM 0 HA ASN A 19 -29.728 -6.050 3.676 1.00 20.00 H new ATOM 0 HB2 ASN A 19 -30.946 -4.104 1.670 1.00 20.00 H new ATOM 0 HB3 ASN A 19 -31.586 -5.681 2.087 1.00 20.00 H new ATOM 0 HD21 ASN A 19 -32.062 -4.181 5.633 1.00 20.00 H new ATOM 0 HD22 ASN A 19 -30.813 -5.263 5.009 1.00 20.00 H new ATOM 425 N SER A 20 -28.063 -5.075 1.079 1.00 20.00 N ATOM 426 CA SER A 20 -27.288 -5.526 -0.068 1.00 20.00 C ATOM 427 C SER A 20 -26.187 -6.494 0.366 1.00 20.00 C ATOM 428 O SER A 20 -26.009 -7.564 -0.223 1.00 20.00 O ATOM 429 CB SER A 20 -26.684 -4.315 -0.775 1.00 20.00 C ATOM 430 OG SER A 20 -26.096 -3.434 0.166 1.00 20.00 O ATOM 0 H SER A 20 -27.892 -4.106 1.346 1.00 20.00 H new ATOM 0 HA SER A 20 -27.947 -6.057 -0.755 1.00 20.00 H new ATOM 0 HB2 SER A 20 -25.933 -4.643 -1.494 1.00 20.00 H new ATOM 0 HB3 SER A 20 -27.457 -3.792 -1.338 1.00 20.00 H new ATOM 0 HG SER A 20 -25.712 -2.664 -0.303 1.00 20.00 H new ATOM 436 N TYR A 21 -25.460 -6.113 1.406 1.00 20.00 N ATOM 437 CA TYR A 21 -24.371 -6.929 1.923 1.00 20.00 C ATOM 438 C TYR A 21 -24.908 -8.043 2.817 1.00 20.00 C ATOM 439 O TYR A 21 -24.372 -9.148 2.827 1.00 20.00 O ATOM 440 CB TYR A 21 -23.375 -6.058 2.695 1.00 20.00 C ATOM 441 CG TYR A 21 -22.238 -6.840 3.320 1.00 20.00 C ATOM 442 CD1 TYR A 21 -21.359 -7.575 2.533 1.00 20.00 C ATOM 443 CD2 TYR A 21 -22.053 -6.852 4.697 1.00 20.00 C ATOM 444 CE1 TYR A 21 -20.327 -8.296 3.100 1.00 20.00 C ATOM 445 CE2 TYR A 21 -21.022 -7.571 5.271 1.00 20.00 C ATOM 446 CZ TYR A 21 -20.163 -8.291 4.468 1.00 20.00 C ATOM 447 OH TYR A 21 -19.136 -9.010 5.035 1.00 20.00 O ATOM 0 H TYR A 21 -25.606 -5.239 1.911 1.00 20.00 H new ATOM 0 HA TYR A 21 -23.855 -7.387 1.080 1.00 20.00 H new ATOM 0 HB2 TYR A 21 -22.961 -5.309 2.019 1.00 20.00 H new ATOM 0 HB3 TYR A 21 -23.908 -5.520 3.479 1.00 20.00 H new ATOM 0 HD1 TYR A 21 -21.485 -7.582 1.460 1.00 20.00 H new ATOM 0 HD2 TYR A 21 -22.726 -6.291 5.329 1.00 20.00 H new ATOM 0 HE1 TYR A 21 -19.652 -8.861 2.474 1.00 20.00 H new ATOM 0 HE2 TYR A 21 -20.890 -7.569 6.343 1.00 20.00 H new ATOM 0 HH TYR A 21 -19.159 -8.900 6.009 1.00 20.00 H new ATOM 457 N ASN A 22 -25.978 -7.746 3.548 1.00 20.00 N ATOM 458 CA ASN A 22 -26.595 -8.710 4.458 1.00 20.00 C ATOM 459 C ASN A 22 -26.998 -9.975 3.717 1.00 20.00 C ATOM 460 O ASN A 22 -26.860 -11.072 4.241 1.00 20.00 O ATOM 461 CB ASN A 22 -27.821 -8.098 5.148 1.00 20.00 C ATOM 462 CG ASN A 22 -28.524 -9.071 6.080 1.00 20.00 C ATOM 463 OD1 ASN A 22 -29.429 -9.800 5.670 1.00 20.00 O ATOM 464 ND2 ASN A 22 -28.122 -9.085 7.342 1.00 20.00 N ATOM 0 H ASN A 22 -26.441 -6.837 3.528 1.00 20.00 H new ATOM 0 HA ASN A 22 -25.857 -8.970 5.217 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -27.512 -7.220 5.715 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -28.525 -7.756 4.390 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -28.565 -9.714 8.011 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -27.369 -8.467 7.644 1.00 20.00 H new ATOM 471 N GLU A 23 -27.478 -9.815 2.492 1.00 20.00 N ATOM 472 CA GLU A 23 -27.888 -10.951 1.678 1.00 20.00 C ATOM 473 C GLU A 23 -26.692 -11.847 1.364 1.00 20.00 C ATOM 474 O GLU A 23 -26.759 -13.068 1.509 1.00 20.00 O ATOM 475 CB GLU A 23 -28.535 -10.467 0.380 1.00 20.00 C ATOM 476 CG GLU A 23 -28.951 -11.594 -0.549 1.00 20.00 C ATOM 477 CD GLU A 23 -29.552 -11.085 -1.838 1.00 20.00 C ATOM 478 OE1 GLU A 23 -28.792 -10.605 -2.704 1.00 20.00 O ATOM 479 OE2 GLU A 23 -30.787 -11.173 -1.993 1.00 20.00 O ATOM 0 H GLU A 23 -27.593 -8.908 2.039 1.00 20.00 H new ATOM 0 HA GLU A 23 -28.618 -11.531 2.242 1.00 20.00 H new ATOM 0 HB2 GLU A 23 -29.411 -9.865 0.623 1.00 20.00 H new ATOM 0 HB3 GLU A 23 -27.836 -9.815 -0.144 1.00 20.00 H new ATOM 0 HG2 GLU A 23 -28.083 -12.214 -0.776 1.00 20.00 H new ATOM 0 HG3 GLU A 23 -29.674 -12.232 -0.041 1.00 20.00 H new ATOM 486 N TRP A 24 -25.592 -11.226 0.962 1.00 20.00 N ATOM 487 CA TRP A 24 -24.389 -11.958 0.596 1.00 20.00 C ATOM 488 C TRP A 24 -23.726 -12.549 1.836 1.00 20.00 C ATOM 489 O TRP A 24 -23.173 -13.650 1.800 1.00 20.00 O ATOM 490 CB TRP A 24 -23.420 -11.033 -0.146 1.00 20.00 C ATOM 491 CG TRP A 24 -22.200 -11.732 -0.654 1.00 20.00 C ATOM 492 CD1 TRP A 24 -20.950 -11.699 -0.108 1.00 20.00 C ATOM 493 CD2 TRP A 24 -22.112 -12.573 -1.810 1.00 20.00 C ATOM 494 NE1 TRP A 24 -20.091 -12.465 -0.855 1.00 20.00 N ATOM 495 CE2 TRP A 24 -20.781 -13.014 -1.905 1.00 20.00 C ATOM 496 CE3 TRP A 24 -23.032 -12.997 -2.772 1.00 20.00 C ATOM 497 CZ2 TRP A 24 -20.347 -13.856 -2.922 1.00 20.00 C ATOM 498 CZ3 TRP A 24 -22.600 -13.833 -3.783 1.00 20.00 C ATOM 499 CH2 TRP A 24 -21.268 -14.256 -3.851 1.00 20.00 C ATOM 0 H TRP A 24 -25.509 -10.213 0.881 1.00 20.00 H new ATOM 0 HA TRP A 24 -24.664 -12.779 -0.066 1.00 20.00 H new ATOM 0 HB2 TRP A 24 -23.941 -10.572 -0.985 1.00 20.00 H new ATOM 0 HB3 TRP A 24 -23.116 -10.227 0.522 1.00 20.00 H new ATOM 0 HD1 TRP A 24 -20.677 -11.151 0.781 1.00 20.00 H new ATOM 0 HE1 TRP A 24 -19.099 -12.604 -0.661 1.00 20.00 H new ATOM 0 HE3 TRP A 24 -24.062 -12.677 -2.726 1.00 20.00 H new ATOM 0 HZ2 TRP A 24 -19.319 -14.183 -2.977 1.00 20.00 H new ATOM 0 HZ3 TRP A 24 -23.302 -14.166 -4.533 1.00 20.00 H new ATOM 0 HH2 TRP A 24 -20.961 -14.911 -4.653 1.00 20.00 H new ATOM 510 N LEU A 25 -23.796 -11.816 2.938 1.00 20.00 N ATOM 511 CA LEU A 25 -23.239 -12.273 4.201 1.00 20.00 C ATOM 512 C LEU A 25 -24.092 -13.398 4.774 1.00 20.00 C ATOM 513 O LEU A 25 -23.581 -14.326 5.401 1.00 20.00 O ATOM 514 CB LEU A 25 -23.161 -11.105 5.190 1.00 20.00 C ATOM 515 CG LEU A 25 -22.499 -11.415 6.534 1.00 20.00 C ATOM 516 CD1 LEU A 25 -21.036 -11.788 6.345 1.00 20.00 C ATOM 517 CD2 LEU A 25 -22.630 -10.226 7.472 1.00 20.00 C ATOM 0 H LEU A 25 -24.236 -10.897 2.982 1.00 20.00 H new ATOM 0 HA LEU A 25 -22.233 -12.654 4.029 1.00 20.00 H new ATOM 0 HB2 LEU A 25 -22.615 -10.289 4.717 1.00 20.00 H new ATOM 0 HB3 LEU A 25 -24.172 -10.745 5.379 1.00 20.00 H new ATOM 0 HG LEU A 25 -23.010 -12.269 6.979 1.00 20.00 H new ATOM 0 HD11 LEU A 25 -20.587 -12.004 7.315 1.00 20.00 H new ATOM 0 HD12 LEU A 25 -20.965 -12.669 5.708 1.00 20.00 H new ATOM 0 HD13 LEU A 25 -20.506 -10.958 5.877 1.00 20.00 H new ATOM 0 HD21 LEU A 25 -22.155 -10.460 8.425 1.00 20.00 H new ATOM 0 HD22 LEU A 25 -22.144 -9.357 7.028 1.00 20.00 H new ATOM 0 HD23 LEU A 25 -23.685 -10.007 7.637 1.00 20.00 H new ATOM 529 N ARG A 26 -25.396 -13.315 4.524 1.00 20.00 N ATOM 530 CA ARG A 26 -26.353 -14.308 5.001 1.00 20.00 C ATOM 531 C ARG A 26 -25.993 -15.695 4.492 1.00 20.00 C ATOM 532 O ARG A 26 -26.300 -16.695 5.130 1.00 20.00 O ATOM 533 CB ARG A 26 -27.767 -13.948 4.539 1.00 20.00 C ATOM 534 CG ARG A 26 -28.858 -14.827 5.133 1.00 20.00 C ATOM 535 CD ARG A 26 -30.173 -14.645 4.394 1.00 20.00 C ATOM 536 NE ARG A 26 -30.083 -15.119 3.013 1.00 20.00 N ATOM 537 CZ ARG A 26 -30.710 -14.557 1.982 1.00 20.00 C ATOM 538 NH1 ARG A 26 -31.434 -13.456 2.156 1.00 20.00 N ATOM 539 NH2 ARG A 26 -30.589 -15.087 0.771 1.00 20.00 N ATOM 0 H ARG A 26 -25.818 -12.558 3.986 1.00 20.00 H new ATOM 0 HA ARG A 26 -26.318 -14.312 6.090 1.00 20.00 H new ATOM 0 HB2 ARG A 26 -27.970 -12.909 4.801 1.00 20.00 H new ATOM 0 HB3 ARG A 26 -27.811 -14.017 3.452 1.00 20.00 H new ATOM 0 HG2 ARG A 26 -28.553 -15.872 5.085 1.00 20.00 H new ATOM 0 HG3 ARG A 26 -28.993 -14.582 6.186 1.00 20.00 H new ATOM 0 HD2 ARG A 26 -30.962 -15.187 4.915 1.00 20.00 H new ATOM 0 HD3 ARG A 26 -30.452 -13.591 4.401 1.00 20.00 H new ATOM 0 HE ARG A 26 -29.500 -15.935 2.828 1.00 20.00 H new ATOM 0 HH11 ARG A 26 -31.511 -13.038 3.083 1.00 20.00 H new ATOM 0 HH12 ARG A 26 -31.912 -13.029 1.362 1.00 20.00 H new ATOM 0 HH21 ARG A 26 -30.018 -15.921 0.634 1.00 20.00 H new ATOM 0 HH22 ARG A 26 -31.067 -14.660 -0.023 1.00 20.00 H new ATOM 553 N ALA A 27 -25.330 -15.747 3.345 1.00 20.00 N ATOM 554 CA ALA A 27 -24.906 -17.011 2.765 1.00 20.00 C ATOM 555 C ALA A 27 -24.011 -17.780 3.728 1.00 20.00 C ATOM 556 O ALA A 27 -24.104 -19.003 3.839 1.00 20.00 O ATOM 557 CB ALA A 27 -24.187 -16.767 1.452 1.00 20.00 C ATOM 0 H ALA A 27 -25.074 -14.925 2.797 1.00 20.00 H new ATOM 0 HA ALA A 27 -25.793 -17.616 2.574 1.00 20.00 H new ATOM 0 HB1 ALA A 27 -23.874 -17.720 1.026 1.00 20.00 H new ATOM 0 HB2 ALA A 27 -24.859 -16.263 0.758 1.00 20.00 H new ATOM 0 HB3 ALA A 27 -23.311 -16.143 1.627 1.00 20.00 H new ATOM 563 N LYS A 28 -23.160 -17.052 4.441 1.00 20.00 N ATOM 564 CA LYS A 28 -22.245 -17.662 5.397 1.00 20.00 C ATOM 565 C LYS A 28 -22.885 -17.743 6.779 1.00 20.00 C ATOM 566 O LYS A 28 -22.584 -18.644 7.562 1.00 20.00 O ATOM 567 CB LYS A 28 -20.930 -16.871 5.486 1.00 20.00 C ATOM 568 CG LYS A 28 -20.070 -16.906 4.224 1.00 20.00 C ATOM 569 CD LYS A 28 -20.642 -16.035 3.114 1.00 20.00 C ATOM 570 CE LYS A 28 -19.742 -16.028 1.887 1.00 20.00 C ATOM 571 NZ LYS A 28 -20.270 -15.144 0.817 1.00 20.00 N ATOM 0 H LYS A 28 -23.085 -16.037 4.375 1.00 20.00 H new ATOM 0 HA LYS A 28 -22.025 -18.670 5.044 1.00 20.00 H new ATOM 0 HB2 LYS A 28 -21.163 -15.832 5.720 1.00 20.00 H new ATOM 0 HB3 LYS A 28 -20.344 -17.261 6.318 1.00 20.00 H new ATOM 0 HG2 LYS A 28 -19.061 -16.570 4.464 1.00 20.00 H new ATOM 0 HG3 LYS A 28 -19.988 -17.934 3.871 1.00 20.00 H new ATOM 0 HD2 LYS A 28 -21.631 -16.400 2.838 1.00 20.00 H new ATOM 0 HD3 LYS A 28 -20.768 -15.016 3.479 1.00 20.00 H new ATOM 0 HE2 LYS A 28 -18.743 -15.697 2.171 1.00 20.00 H new ATOM 0 HE3 LYS A 28 -19.644 -17.043 1.503 1.00 20.00 H new ATOM 0 HZ1 LYS A 28 -20.335 -15.677 -0.073 1.00 20.00 H new ATOM 0 HZ2 LYS A 28 -21.214 -14.801 1.085 1.00 20.00 H new ATOM 0 HZ3 LYS A 28 -19.631 -14.334 0.689 1.00 20.00 H new ATOM 585 N VAL A 29 -23.766 -16.793 7.068 1.00 20.00 N ATOM 586 CA VAL A 29 -24.438 -16.730 8.363 1.00 20.00 C ATOM 587 C VAL A 29 -25.498 -17.821 8.486 1.00 20.00 C ATOM 588 O VAL A 29 -25.629 -18.466 9.529 1.00 20.00 O ATOM 589 CB VAL A 29 -25.094 -15.349 8.584 1.00 20.00 C ATOM 590 CG1 VAL A 29 -25.846 -15.303 9.903 1.00 20.00 C ATOM 591 CG2 VAL A 29 -24.048 -14.250 8.535 1.00 20.00 C ATOM 0 H VAL A 29 -24.034 -16.052 6.421 1.00 20.00 H new ATOM 0 HA VAL A 29 -23.678 -16.887 9.128 1.00 20.00 H new ATOM 0 HB VAL A 29 -25.812 -15.187 7.780 1.00 20.00 H new ATOM 0 HG11 VAL A 29 -26.297 -14.319 10.031 1.00 20.00 H new ATOM 0 HG12 VAL A 29 -26.627 -16.063 9.903 1.00 20.00 H new ATOM 0 HG13 VAL A 29 -25.154 -15.494 10.723 1.00 20.00 H new ATOM 0 HG21 VAL A 29 -24.528 -13.284 8.693 1.00 20.00 H new ATOM 0 HG22 VAL A 29 -23.306 -14.419 9.316 1.00 20.00 H new ATOM 0 HG23 VAL A 29 -23.558 -14.257 7.561 1.00 20.00 H new ATOM 772 N HIS A 42 -31.439 -39.901 -1.671 1.00 20.00 N ATOM 773 CA HIS A 42 -30.623 -38.792 -2.154 1.00 20.00 C ATOM 774 C HIS A 42 -31.271 -38.113 -3.356 1.00 20.00 C ATOM 775 O HIS A 42 -31.015 -36.938 -3.622 1.00 20.00 O ATOM 776 CB HIS A 42 -29.204 -39.262 -2.497 1.00 20.00 C ATOM 777 CG HIS A 42 -28.417 -39.699 -1.298 1.00 20.00 C ATOM 778 ND1 HIS A 42 -27.646 -38.839 -0.547 1.00 20.00 N ATOM 779 CD2 HIS A 42 -28.299 -40.913 -0.708 1.00 20.00 C ATOM 780 CE1 HIS A 42 -27.093 -39.502 0.451 1.00 20.00 C ATOM 781 NE2 HIS A 42 -27.474 -40.761 0.378 1.00 20.00 N ATOM 0 HA HIS A 42 -30.553 -38.059 -1.350 1.00 20.00 H new ATOM 0 HB2 HIS A 42 -29.264 -40.089 -3.205 1.00 20.00 H new ATOM 0 HB3 HIS A 42 -28.672 -38.453 -2.997 1.00 20.00 H new ATOM 0 HD2 HIS A 42 -28.767 -41.830 -1.032 1.00 20.00 H new ATOM 0 HE1 HIS A 42 -26.439 -39.083 1.201 1.00 20.00 H new ATOM 0 HE2 HIS A 42 -27.200 -41.502 1.023 1.00 20.00 H new ATOM 790 N ASP A 43 -32.115 -38.846 -4.074 1.00 20.00 N ATOM 791 CA ASP A 43 -32.890 -38.255 -5.164 1.00 20.00 C ATOM 792 C ASP A 43 -33.996 -37.382 -4.590 1.00 20.00 C ATOM 793 O ASP A 43 -34.340 -36.339 -5.145 1.00 20.00 O ATOM 794 CB ASP A 43 -33.513 -39.324 -6.067 1.00 20.00 C ATOM 795 CG ASP A 43 -32.492 -40.190 -6.773 1.00 20.00 C ATOM 796 OD1 ASP A 43 -31.926 -39.742 -7.794 1.00 20.00 O ATOM 797 OD2 ASP A 43 -32.269 -41.334 -6.328 1.00 20.00 O ATOM 0 H ASP A 43 -32.281 -39.841 -3.925 1.00 20.00 H new ATOM 0 HA ASP A 43 -32.207 -37.657 -5.767 1.00 20.00 H new ATOM 0 HB2 ASP A 43 -34.164 -39.960 -5.467 1.00 20.00 H new ATOM 0 HB3 ASP A 43 -34.142 -38.837 -6.812 1.00 20.00 H new ATOM 802 N GLU A 44 -34.531 -37.817 -3.457 1.00 20.00 N ATOM 803 CA GLU A 44 -35.612 -37.110 -2.788 1.00 20.00 C ATOM 804 C GLU A 44 -35.115 -35.776 -2.243 1.00 20.00 C ATOM 805 O GLU A 44 -35.830 -34.774 -2.267 1.00 20.00 O ATOM 806 CB GLU A 44 -36.170 -37.969 -1.650 1.00 20.00 C ATOM 807 CG GLU A 44 -37.356 -37.350 -0.938 1.00 20.00 C ATOM 808 CD GLU A 44 -38.652 -37.507 -1.705 1.00 20.00 C ATOM 809 OE1 GLU A 44 -38.640 -37.399 -2.949 1.00 20.00 O ATOM 810 OE2 GLU A 44 -39.692 -37.759 -1.059 1.00 20.00 O ATOM 0 H GLU A 44 -34.229 -38.666 -2.979 1.00 20.00 H new ATOM 0 HA GLU A 44 -36.406 -36.916 -3.510 1.00 20.00 H new ATOM 0 HB2 GLU A 44 -36.465 -38.939 -2.051 1.00 20.00 H new ATOM 0 HB3 GLU A 44 -35.378 -38.152 -0.924 1.00 20.00 H new ATOM 0 HG2 GLU A 44 -37.463 -37.809 0.045 1.00 20.00 H new ATOM 0 HG3 GLU A 44 -37.162 -36.290 -0.775 1.00 20.00 H new ATOM 817 N VAL A 45 -33.878 -35.772 -1.760 1.00 20.00 N ATOM 818 CA VAL A 45 -33.258 -34.558 -1.249 1.00 20.00 C ATOM 819 C VAL A 45 -33.199 -33.490 -2.336 1.00 20.00 C ATOM 820 O VAL A 45 -33.535 -32.330 -2.099 1.00 20.00 O ATOM 821 CB VAL A 45 -31.838 -34.828 -0.712 1.00 20.00 C ATOM 822 CG1 VAL A 45 -31.175 -33.542 -0.244 1.00 20.00 C ATOM 823 CG2 VAL A 45 -31.880 -35.842 0.418 1.00 20.00 C ATOM 0 H VAL A 45 -33.284 -36.600 -1.712 1.00 20.00 H new ATOM 0 HA VAL A 45 -33.874 -34.202 -0.423 1.00 20.00 H new ATOM 0 HB VAL A 45 -31.243 -35.238 -1.528 1.00 20.00 H new ATOM 0 HG11 VAL A 45 -30.175 -33.763 0.129 1.00 20.00 H new ATOM 0 HG12 VAL A 45 -31.105 -32.844 -1.079 1.00 20.00 H new ATOM 0 HG13 VAL A 45 -31.769 -33.095 0.553 1.00 20.00 H new ATOM 0 HG21 VAL A 45 -30.869 -36.020 0.785 1.00 20.00 H new ATOM 0 HG22 VAL A 45 -32.498 -35.457 1.229 1.00 20.00 H new ATOM 0 HG23 VAL A 45 -32.303 -36.777 0.052 1.00 20.00 H new ATOM 833 N GLU A 46 -32.805 -33.895 -3.536 1.00 20.00 N ATOM 834 CA GLU A 46 -32.739 -32.977 -4.669 1.00 20.00 C ATOM 835 C GLU A 46 -34.125 -32.413 -4.975 1.00 20.00 C ATOM 836 O GLU A 46 -34.272 -31.236 -5.313 1.00 20.00 O ATOM 837 CB GLU A 46 -32.172 -33.684 -5.905 1.00 20.00 C ATOM 838 CG GLU A 46 -31.984 -32.763 -7.102 1.00 20.00 C ATOM 839 CD GLU A 46 -31.480 -33.496 -8.324 1.00 20.00 C ATOM 840 OE1 GLU A 46 -30.248 -33.613 -8.492 1.00 20.00 O ATOM 841 OE2 GLU A 46 -32.311 -33.966 -9.127 1.00 20.00 O ATOM 0 H GLU A 46 -32.526 -34.852 -3.752 1.00 20.00 H new ATOM 0 HA GLU A 46 -32.074 -32.154 -4.406 1.00 20.00 H new ATOM 0 HB2 GLU A 46 -31.212 -34.133 -5.648 1.00 20.00 H new ATOM 0 HB3 GLU A 46 -32.840 -34.499 -6.185 1.00 20.00 H new ATOM 0 HG2 GLU A 46 -32.933 -32.281 -7.337 1.00 20.00 H new ATOM 0 HG3 GLU A 46 -31.281 -31.972 -6.841 1.00 20.00 H new ATOM 848 N ARG A 47 -35.139 -33.256 -4.825 1.00 20.00 N ATOM 849 CA ARG A 47 -36.516 -32.859 -5.084 1.00 20.00 C ATOM 850 C ARG A 47 -36.977 -31.799 -4.088 1.00 20.00 C ATOM 851 O ARG A 47 -37.545 -30.779 -4.478 1.00 20.00 O ATOM 852 CB ARG A 47 -37.449 -34.071 -5.027 1.00 20.00 C ATOM 853 CG ARG A 47 -37.169 -35.112 -6.100 1.00 20.00 C ATOM 854 CD ARG A 47 -38.171 -36.252 -6.045 1.00 20.00 C ATOM 855 NE ARG A 47 -37.932 -37.243 -7.093 1.00 20.00 N ATOM 856 CZ ARG A 47 -38.879 -38.031 -7.604 1.00 20.00 C ATOM 857 NH1 ARG A 47 -40.132 -37.936 -7.172 1.00 20.00 N ATOM 858 NH2 ARG A 47 -38.574 -38.910 -8.550 1.00 20.00 N ATOM 0 H ARG A 47 -35.032 -34.224 -4.523 1.00 20.00 H new ATOM 0 HA ARG A 47 -36.555 -32.432 -6.086 1.00 20.00 H new ATOM 0 HB2 ARG A 47 -37.361 -34.540 -4.047 1.00 20.00 H new ATOM 0 HB3 ARG A 47 -38.479 -33.730 -5.125 1.00 20.00 H new ATOM 0 HG2 ARG A 47 -37.205 -34.642 -7.083 1.00 20.00 H new ATOM 0 HG3 ARG A 47 -36.161 -35.506 -5.972 1.00 20.00 H new ATOM 0 HD2 ARG A 47 -38.117 -36.736 -5.070 1.00 20.00 H new ATOM 0 HD3 ARG A 47 -39.180 -35.853 -6.147 1.00 20.00 H new ATOM 0 HE ARG A 47 -36.983 -37.338 -7.455 1.00 20.00 H new ATOM 0 HH11 ARG A 47 -40.372 -37.259 -6.448 1.00 20.00 H new ATOM 0 HH12 ARG A 47 -40.854 -38.540 -7.565 1.00 20.00 H new ATOM 0 HH21 ARG A 47 -37.614 -38.984 -8.887 1.00 20.00 H new ATOM 0 HH22 ARG A 47 -39.299 -39.512 -8.940 1.00 20.00 H new ATOM 872 N ARG A 48 -36.720 -32.024 -2.806 1.00 20.00 N ATOM 873 CA ARG A 48 -37.142 -31.075 -1.784 1.00 20.00 C ATOM 874 C ARG A 48 -36.268 -29.818 -1.807 1.00 20.00 C ATOM 875 O ARG A 48 -36.666 -28.765 -1.306 1.00 20.00 O ATOM 876 CB ARG A 48 -37.176 -31.733 -0.391 1.00 20.00 C ATOM 877 CG ARG A 48 -35.860 -32.334 0.084 1.00 20.00 C ATOM 878 CD ARG A 48 -34.938 -31.285 0.683 1.00 20.00 C ATOM 879 NE ARG A 48 -35.601 -30.496 1.722 1.00 20.00 N ATOM 880 CZ ARG A 48 -35.207 -29.278 2.090 1.00 20.00 C ATOM 881 NH1 ARG A 48 -34.135 -28.727 1.535 1.00 20.00 N ATOM 882 NH2 ARG A 48 -35.882 -28.614 3.017 1.00 20.00 N ATOM 0 H ARG A 48 -36.228 -32.844 -2.452 1.00 20.00 H new ATOM 0 HA ARG A 48 -38.161 -30.762 -2.012 1.00 20.00 H new ATOM 0 HB2 ARG A 48 -37.498 -30.987 0.336 1.00 20.00 H new ATOM 0 HB3 ARG A 48 -37.932 -32.518 -0.398 1.00 20.00 H new ATOM 0 HG2 ARG A 48 -36.061 -33.106 0.827 1.00 20.00 H new ATOM 0 HG3 ARG A 48 -35.360 -32.820 -0.754 1.00 20.00 H new ATOM 0 HD2 ARG A 48 -34.060 -31.774 1.105 1.00 20.00 H new ATOM 0 HD3 ARG A 48 -34.585 -30.621 -0.106 1.00 20.00 H new ATOM 0 HE ARG A 48 -36.411 -30.902 2.191 1.00 20.00 H new ATOM 0 HH11 ARG A 48 -33.610 -29.236 0.824 1.00 20.00 H new ATOM 0 HH12 ARG A 48 -33.836 -27.794 1.819 1.00 20.00 H new ATOM 0 HH21 ARG A 48 -36.704 -29.036 3.449 1.00 20.00 H new ATOM 0 HH22 ARG A 48 -35.580 -27.681 3.298 1.00 20.00 H new ATOM 896 N MET A 49 -35.081 -29.933 -2.399 1.00 20.00 N ATOM 897 CA MET A 49 -34.231 -28.770 -2.644 1.00 20.00 C ATOM 898 C MET A 49 -34.868 -27.873 -3.697 1.00 20.00 C ATOM 899 O MET A 49 -34.826 -26.646 -3.596 1.00 20.00 O ATOM 900 CB MET A 49 -32.837 -29.202 -3.104 1.00 20.00 C ATOM 901 CG MET A 49 -31.759 -29.052 -2.042 1.00 20.00 C ATOM 902 SD MET A 49 -32.162 -29.894 -0.502 1.00 20.00 S ATOM 903 CE MET A 49 -30.711 -29.516 0.476 1.00 20.00 C ATOM 0 H MET A 49 -34.687 -30.818 -2.717 1.00 20.00 H new ATOM 0 HA MET A 49 -34.130 -28.216 -1.711 1.00 20.00 H new ATOM 0 HB2 MET A 49 -32.877 -30.244 -3.421 1.00 20.00 H new ATOM 0 HB3 MET A 49 -32.556 -28.614 -3.978 1.00 20.00 H new ATOM 0 HG2 MET A 49 -30.819 -29.445 -2.429 1.00 20.00 H new ATOM 0 HG3 MET A 49 -31.602 -27.993 -1.839 1.00 20.00 H new ATOM 0 HE1 MET A 49 -30.809 -29.970 1.462 1.00 20.00 H new ATOM 0 HE2 MET A 49 -29.825 -29.913 -0.020 1.00 20.00 H new ATOM 0 HE3 MET A 49 -30.615 -28.435 0.582 1.00 20.00 H new ATOM 913 N ALA A 50 -35.466 -28.499 -4.707 1.00 20.00 N ATOM 914 CA ALA A 50 -36.183 -27.770 -5.743 1.00 20.00 C ATOM 915 C ALA A 50 -37.355 -27.011 -5.138 1.00 20.00 C ATOM 916 O ALA A 50 -37.639 -25.873 -5.519 1.00 20.00 O ATOM 917 CB ALA A 50 -36.665 -28.725 -6.820 1.00 20.00 C ATOM 0 H ALA A 50 -35.467 -29.512 -4.828 1.00 20.00 H new ATOM 0 HA ALA A 50 -35.504 -27.050 -6.199 1.00 20.00 H new ATOM 0 HB1 ALA A 50 -37.200 -28.167 -7.589 1.00 20.00 H new ATOM 0 HB2 ALA A 50 -35.809 -29.230 -7.268 1.00 20.00 H new ATOM 0 HB3 ALA A 50 -37.333 -29.465 -6.378 1.00 20.00 H new ATOM 923 N GLU A 51 -38.013 -27.650 -4.177 1.00 20.00 N ATOM 924 CA GLU A 51 -39.115 -27.031 -3.454 1.00 20.00 C ATOM 925 C GLU A 51 -38.617 -25.821 -2.672 1.00 20.00 C ATOM 926 O GLU A 51 -39.263 -24.778 -2.645 1.00 20.00 O ATOM 927 CB GLU A 51 -39.765 -28.035 -2.500 1.00 20.00 C ATOM 928 CG GLU A 51 -40.412 -29.226 -3.192 1.00 20.00 C ATOM 929 CD GLU A 51 -41.023 -30.204 -2.209 1.00 20.00 C ATOM 930 OE1 GLU A 51 -42.174 -29.982 -1.773 1.00 20.00 O ATOM 931 OE2 GLU A 51 -40.354 -31.200 -1.859 1.00 20.00 O ATOM 0 H GLU A 51 -37.800 -28.602 -3.880 1.00 20.00 H new ATOM 0 HA GLU A 51 -39.861 -26.705 -4.179 1.00 20.00 H new ATOM 0 HB2 GLU A 51 -39.009 -28.400 -1.805 1.00 20.00 H new ATOM 0 HB3 GLU A 51 -40.521 -27.519 -1.907 1.00 20.00 H new ATOM 0 HG2 GLU A 51 -41.184 -28.871 -3.874 1.00 20.00 H new ATOM 0 HG3 GLU A 51 -39.665 -29.741 -3.796 1.00 20.00 H new ATOM 938 N ARG A 52 -37.453 -25.975 -2.047 1.00 20.00 N ATOM 939 CA ARG A 52 -36.818 -24.896 -1.296 1.00 20.00 C ATOM 940 C ARG A 52 -36.591 -23.674 -2.184 1.00 20.00 C ATOM 941 O ARG A 52 -36.881 -22.543 -1.788 1.00 20.00 O ATOM 942 CB ARG A 52 -35.489 -25.389 -0.710 1.00 20.00 C ATOM 943 CG ARG A 52 -34.544 -24.282 -0.263 1.00 20.00 C ATOM 944 CD ARG A 52 -35.097 -23.480 0.906 1.00 20.00 C ATOM 945 NE ARG A 52 -34.189 -22.401 1.289 1.00 20.00 N ATOM 946 CZ ARG A 52 -34.486 -21.440 2.165 1.00 20.00 C ATOM 947 NH1 ARG A 52 -35.678 -21.413 2.753 1.00 20.00 N ATOM 948 NH2 ARG A 52 -33.587 -20.505 2.451 1.00 20.00 N ATOM 0 H ARG A 52 -36.925 -26.848 -2.047 1.00 20.00 H new ATOM 0 HA ARG A 52 -37.479 -24.599 -0.482 1.00 20.00 H new ATOM 0 HB2 ARG A 52 -35.700 -26.035 0.142 1.00 20.00 H new ATOM 0 HB3 ARG A 52 -34.983 -26.001 -1.456 1.00 20.00 H new ATOM 0 HG2 ARG A 52 -33.587 -24.719 0.021 1.00 20.00 H new ATOM 0 HG3 ARG A 52 -34.353 -23.612 -1.101 1.00 20.00 H new ATOM 0 HD2 ARG A 52 -36.067 -23.063 0.636 1.00 20.00 H new ATOM 0 HD3 ARG A 52 -35.260 -24.140 1.758 1.00 20.00 H new ATOM 0 HE ARG A 52 -33.265 -22.381 0.857 1.00 20.00 H new ATOM 0 HH11 ARG A 52 -36.371 -22.129 2.535 1.00 20.00 H new ATOM 0 HH12 ARG A 52 -35.900 -20.676 3.422 1.00 20.00 H new ATOM 0 HH21 ARG A 52 -32.672 -20.523 2.001 1.00 20.00 H new ATOM 0 HH22 ARG A 52 -33.812 -19.769 3.121 1.00 20.00 H new ATOM 962 N PHE A 53 -36.088 -23.911 -3.387 1.00 20.00 N ATOM 963 CA PHE A 53 -35.823 -22.835 -4.333 1.00 20.00 C ATOM 964 C PHE A 53 -37.131 -22.160 -4.740 1.00 20.00 C ATOM 965 O PHE A 53 -37.200 -20.938 -4.888 1.00 20.00 O ATOM 966 CB PHE A 53 -35.095 -23.387 -5.565 1.00 20.00 C ATOM 967 CG PHE A 53 -34.533 -22.326 -6.471 1.00 20.00 C ATOM 968 CD1 PHE A 53 -35.310 -21.757 -7.467 1.00 20.00 C ATOM 969 CD2 PHE A 53 -33.222 -21.901 -6.325 1.00 20.00 C ATOM 970 CE1 PHE A 53 -34.792 -20.784 -8.299 1.00 20.00 C ATOM 971 CE2 PHE A 53 -32.697 -20.929 -7.154 1.00 20.00 C ATOM 972 CZ PHE A 53 -33.484 -20.370 -8.142 1.00 20.00 C ATOM 0 H PHE A 53 -35.854 -24.842 -3.732 1.00 20.00 H new ATOM 0 HA PHE A 53 -35.184 -22.091 -3.857 1.00 20.00 H new ATOM 0 HB2 PHE A 53 -34.283 -24.035 -5.234 1.00 20.00 H new ATOM 0 HB3 PHE A 53 -35.786 -24.008 -6.135 1.00 20.00 H new ATOM 0 HD1 PHE A 53 -36.333 -22.078 -7.594 1.00 20.00 H new ATOM 0 HD2 PHE A 53 -32.603 -22.335 -5.554 1.00 20.00 H new ATOM 0 HE1 PHE A 53 -35.409 -20.348 -9.071 1.00 20.00 H new ATOM 0 HE2 PHE A 53 -31.674 -20.607 -7.030 1.00 20.00 H new ATOM 0 HZ PHE A 53 -33.076 -19.609 -8.791 1.00 20.00 H new ATOM 982 N ALA A 54 -38.173 -22.966 -4.893 1.00 20.00 N ATOM 983 CA ALA A 54 -39.486 -22.468 -5.272 1.00 20.00 C ATOM 984 C ALA A 54 -40.085 -21.597 -4.170 1.00 20.00 C ATOM 985 O ALA A 54 -40.708 -20.571 -4.447 1.00 20.00 O ATOM 986 CB ALA A 54 -40.408 -23.633 -5.593 1.00 20.00 C ATOM 0 H ALA A 54 -38.132 -23.976 -4.759 1.00 20.00 H new ATOM 0 HA ALA A 54 -39.375 -21.847 -6.161 1.00 20.00 H new ATOM 0 HB1 ALA A 54 -41.390 -23.253 -5.876 1.00 20.00 H new ATOM 0 HB2 ALA A 54 -39.991 -24.211 -6.418 1.00 20.00 H new ATOM 0 HB3 ALA A 54 -40.506 -24.272 -4.716 1.00 20.00 H new ATOM 992 N LYS A 55 -39.879 -22.008 -2.920 1.00 20.00 N ATOM 993 CA LYS A 55 -40.382 -21.268 -1.765 1.00 20.00 C ATOM 994 C LYS A 55 -39.795 -19.863 -1.719 1.00 20.00 C ATOM 995 O LYS A 55 -40.451 -18.921 -1.274 1.00 20.00 O ATOM 996 CB LYS A 55 -40.042 -22.001 -0.465 1.00 20.00 C ATOM 997 CG LYS A 55 -40.639 -23.396 -0.359 1.00 20.00 C ATOM 998 CD LYS A 55 -40.170 -24.100 0.901 1.00 20.00 C ATOM 999 CE LYS A 55 -40.641 -25.544 0.948 1.00 20.00 C ATOM 1000 NZ LYS A 55 -40.130 -26.248 2.155 1.00 20.00 N ATOM 0 H LYS A 55 -39.364 -22.855 -2.681 1.00 20.00 H new ATOM 0 HA LYS A 55 -41.465 -21.196 -1.866 1.00 20.00 H new ATOM 0 HB2 LYS A 55 -38.958 -22.075 -0.376 1.00 20.00 H new ATOM 0 HB3 LYS A 55 -40.391 -21.404 0.377 1.00 20.00 H new ATOM 0 HG2 LYS A 55 -41.727 -23.330 -0.358 1.00 20.00 H new ATOM 0 HG3 LYS A 55 -40.356 -23.983 -1.233 1.00 20.00 H new ATOM 0 HD2 LYS A 55 -39.082 -24.071 0.950 1.00 20.00 H new ATOM 0 HD3 LYS A 55 -40.543 -23.567 1.776 1.00 20.00 H new ATOM 0 HE2 LYS A 55 -41.731 -25.572 0.944 1.00 20.00 H new ATOM 0 HE3 LYS A 55 -40.305 -26.066 0.052 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 -40.471 -27.231 2.154 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 -39.090 -26.242 2.146 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 -40.471 -25.764 3.010 1.00 20.00 H new ATOM 1014 N MET A 56 -38.563 -19.730 -2.196 1.00 20.00 N ATOM 1015 CA MET A 56 -37.860 -18.454 -2.173 1.00 20.00 C ATOM 1016 C MET A 56 -38.583 -17.414 -3.025 1.00 20.00 C ATOM 1017 O MET A 56 -38.676 -16.248 -2.644 1.00 20.00 O ATOM 1018 CB MET A 56 -36.418 -18.636 -2.660 1.00 20.00 C ATOM 1019 CG MET A 56 -35.616 -17.341 -2.723 1.00 20.00 C ATOM 1020 SD MET A 56 -33.919 -17.597 -3.281 1.00 20.00 S ATOM 1021 CE MET A 56 -34.190 -18.303 -4.904 1.00 20.00 C ATOM 0 H MET A 56 -38.028 -20.496 -2.606 1.00 20.00 H new ATOM 0 HA MET A 56 -37.842 -18.093 -1.145 1.00 20.00 H new ATOM 0 HB2 MET A 56 -35.908 -19.335 -1.998 1.00 20.00 H new ATOM 0 HB3 MET A 56 -36.435 -19.089 -3.651 1.00 20.00 H new ATOM 0 HG2 MET A 56 -36.114 -16.643 -3.396 1.00 20.00 H new ATOM 0 HG3 MET A 56 -35.603 -16.878 -1.736 1.00 20.00 H new ATOM 0 HE1 MET A 56 -33.283 -18.205 -5.500 1.00 20.00 H new ATOM 0 HE2 MET A 56 -34.446 -19.358 -4.804 1.00 20.00 H new ATOM 0 HE3 MET A 56 -35.007 -17.777 -5.398 1.00 20.00 H new ATOM 1031 N ARG A 57 -39.119 -17.841 -4.162 1.00 20.00 N ATOM 1032 CA ARG A 57 -39.823 -16.927 -5.053 1.00 20.00 C ATOM 1033 C ARG A 57 -41.329 -16.977 -4.804 1.00 20.00 C ATOM 1034 O ARG A 57 -42.115 -16.418 -5.569 1.00 20.00 O ATOM 1035 CB ARG A 57 -39.482 -17.227 -6.525 1.00 20.00 C ATOM 1036 CG ARG A 57 -39.799 -18.647 -6.987 1.00 20.00 C ATOM 1037 CD ARG A 57 -41.252 -18.800 -7.422 1.00 20.00 C ATOM 1038 NE ARG A 57 -41.588 -17.911 -8.535 1.00 20.00 N ATOM 1039 CZ ARG A 57 -42.815 -17.772 -9.035 1.00 20.00 C ATOM 1040 NH1 ARG A 57 -43.822 -18.487 -8.550 1.00 20.00 N ATOM 1041 NH2 ARG A 57 -43.032 -16.924 -10.031 1.00 20.00 N ATOM 0 H ARG A 57 -39.080 -18.807 -4.487 1.00 20.00 H new ATOM 0 HA ARG A 57 -39.488 -15.912 -4.838 1.00 20.00 H new ATOM 0 HB2 ARG A 57 -40.026 -16.526 -7.158 1.00 20.00 H new ATOM 0 HB3 ARG A 57 -38.420 -17.039 -6.681 1.00 20.00 H new ATOM 0 HG2 ARG A 57 -39.143 -18.912 -7.816 1.00 20.00 H new ATOM 0 HG3 ARG A 57 -39.588 -19.346 -6.178 1.00 20.00 H new ATOM 0 HD2 ARG A 57 -41.436 -19.834 -7.716 1.00 20.00 H new ATOM 0 HD3 ARG A 57 -41.908 -18.587 -6.578 1.00 20.00 H new ATOM 0 HE ARG A 57 -40.836 -17.364 -8.954 1.00 20.00 H new ATOM 0 HH11 ARG A 57 -43.659 -19.148 -7.790 1.00 20.00 H new ATOM 0 HH12 ARG A 57 -44.759 -18.376 -8.937 1.00 20.00 H new ATOM 0 HH21 ARG A 57 -42.260 -16.379 -10.414 1.00 20.00 H new ATOM 0 HH22 ARG A 57 -43.971 -16.817 -10.414 1.00 20.00 H new