USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=6 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 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot -81:sc= -0.342 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 1.31 K(o=1.3,f=-0.053) USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= -0.018 (180deg=-0.206) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 MET CE :methyl 178:sc= 0 (180deg=-0.00572) USER MOD Single : A 55 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0729) USER MOD Single : A 56 MET CE :methyl 156:sc= 0 (180deg=-0.241) USER MOD ----------------------------------------------------------------- ATOM 364 N GLU A 16 -30.391 0.608 2.499 1.00 20.00 N ATOM 365 CA GLU A 16 -30.430 -0.338 1.393 1.00 20.00 C ATOM 366 C GLU A 16 -29.194 -1.228 1.423 1.00 20.00 C ATOM 367 O GLU A 16 -29.284 -2.443 1.248 1.00 20.00 O ATOM 368 CB GLU A 16 -30.508 0.403 0.058 1.00 20.00 C ATOM 369 CG GLU A 16 -31.693 1.350 -0.055 1.00 20.00 C ATOM 370 CD GLU A 16 -31.697 2.109 -1.362 1.00 20.00 C ATOM 371 OE1 GLU A 16 -31.014 3.150 -1.451 1.00 20.00 O ATOM 372 OE2 GLU A 16 -32.381 1.669 -2.308 1.00 20.00 O ATOM 0 HA GLU A 16 -31.319 -0.960 1.499 1.00 20.00 H new ATOM 0 HB2 GLU A 16 -29.588 0.970 -0.086 1.00 20.00 H new ATOM 0 HB3 GLU A 16 -30.562 -0.328 -0.749 1.00 20.00 H new ATOM 0 HG2 GLU A 16 -32.619 0.782 0.036 1.00 20.00 H new ATOM 0 HG3 GLU A 16 -31.670 2.058 0.774 1.00 20.00 H new ATOM 379 N GLN A 17 -28.045 -0.609 1.672 1.00 20.00 N ATOM 380 CA GLN A 17 -26.773 -1.320 1.725 1.00 20.00 C ATOM 381 C GLN A 17 -26.736 -2.276 2.909 1.00 20.00 C ATOM 382 O GLN A 17 -26.192 -3.376 2.815 1.00 20.00 O ATOM 383 CB GLN A 17 -25.622 -0.321 1.830 1.00 20.00 C ATOM 384 CG GLN A 17 -24.244 -0.960 1.816 1.00 20.00 C ATOM 385 CD GLN A 17 -23.140 0.055 2.035 1.00 20.00 C ATOM 386 OE1 GLN A 17 -22.745 0.321 3.171 1.00 20.00 O ATOM 387 NE2 GLN A 17 -22.632 0.627 0.956 1.00 20.00 N ATOM 0 H GLN A 17 -27.969 0.394 1.842 1.00 20.00 H new ATOM 0 HA GLN A 17 -26.666 -1.901 0.809 1.00 20.00 H new ATOM 0 HB2 GLN A 17 -25.692 0.386 1.003 1.00 20.00 H new ATOM 0 HB3 GLN A 17 -25.736 0.253 2.750 1.00 20.00 H new ATOM 0 HG2 GLN A 17 -24.192 -1.724 2.592 1.00 20.00 H new ATOM 0 HG3 GLN A 17 -24.088 -1.463 0.862 1.00 20.00 H new ATOM 0 HE21 GLN A 17 -22.987 0.379 0.032 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -21.885 1.316 1.048 1.00 20.00 H new ATOM 396 N GLU A 18 -27.327 -1.851 4.016 1.00 20.00 N ATOM 397 CA GLU A 18 -27.335 -2.648 5.234 1.00 20.00 C ATOM 398 C GLU A 18 -28.036 -3.984 4.992 1.00 20.00 C ATOM 399 O GLU A 18 -27.538 -5.042 5.381 1.00 20.00 O ATOM 400 CB GLU A 18 -28.032 -1.879 6.363 1.00 20.00 C ATOM 401 CG GLU A 18 -27.859 -2.511 7.732 1.00 20.00 C ATOM 402 CD GLU A 18 -26.414 -2.529 8.179 1.00 20.00 C ATOM 403 OE1 GLU A 18 -25.918 -1.482 8.650 1.00 20.00 O ATOM 404 OE2 GLU A 18 -25.763 -3.588 8.068 1.00 20.00 O ATOM 0 H GLU A 18 -27.809 -0.956 4.096 1.00 20.00 H new ATOM 0 HA GLU A 18 -26.304 -2.846 5.528 1.00 20.00 H new ATOM 0 HB2 GLU A 18 -27.643 -0.861 6.391 1.00 20.00 H new ATOM 0 HB3 GLU A 18 -29.096 -1.807 6.138 1.00 20.00 H new ATOM 0 HG2 GLU A 18 -28.455 -1.962 8.461 1.00 20.00 H new ATOM 0 HG3 GLU A 18 -28.243 -3.531 7.710 1.00 20.00 H new ATOM 411 N ASN A 19 -29.176 -3.932 4.317 1.00 20.00 N ATOM 412 CA ASN A 19 -29.959 -5.133 4.053 1.00 20.00 C ATOM 413 C ASN A 19 -29.291 -6.006 2.998 1.00 20.00 C ATOM 414 O ASN A 19 -29.217 -7.225 3.153 1.00 20.00 O ATOM 415 CB ASN A 19 -31.387 -4.779 3.623 1.00 20.00 C ATOM 416 CG ASN A 19 -32.259 -4.355 4.792 1.00 20.00 C ATOM 417 OD1 ASN A 19 -32.913 -5.183 5.425 1.00 20.00 O ATOM 418 ND2 ASN A 19 -32.277 -3.065 5.089 1.00 20.00 N ATOM 0 H ASN A 19 -29.579 -3.073 3.943 1.00 20.00 H new ATOM 0 HA ASN A 19 -30.011 -5.699 4.983 1.00 20.00 H new ATOM 0 HB2 ASN A 19 -31.353 -3.974 2.889 1.00 20.00 H new ATOM 0 HB3 ASN A 19 -31.839 -5.640 3.131 1.00 20.00 H new ATOM 0 HD21 ASN A 19 -32.846 -2.728 5.865 1.00 20.00 H new ATOM 0 HD22 ASN A 19 -31.721 -2.408 4.541 1.00 20.00 H new ATOM 425 N SER A 20 -28.773 -5.381 1.945 1.00 20.00 N ATOM 426 CA SER A 20 -28.140 -6.121 0.861 1.00 20.00 C ATOM 427 C SER A 20 -26.875 -6.826 1.346 1.00 20.00 C ATOM 428 O SER A 20 -26.543 -7.922 0.888 1.00 20.00 O ATOM 429 CB SER A 20 -27.822 -5.185 -0.311 1.00 20.00 C ATOM 430 OG SER A 20 -27.139 -4.021 0.127 1.00 20.00 O ATOM 0 H SER A 20 -28.779 -4.369 1.820 1.00 20.00 H new ATOM 0 HA SER A 20 -28.838 -6.884 0.516 1.00 20.00 H new ATOM 0 HB2 SER A 20 -27.212 -5.712 -1.045 1.00 20.00 H new ATOM 0 HB3 SER A 20 -28.747 -4.899 -0.812 1.00 20.00 H new ATOM 0 HG SER A 20 -27.785 -3.379 0.488 1.00 20.00 H new ATOM 436 N TYR A 21 -26.177 -6.200 2.284 1.00 20.00 N ATOM 437 CA TYR A 21 -24.964 -6.780 2.835 1.00 20.00 C ATOM 438 C TYR A 21 -25.302 -7.951 3.753 1.00 20.00 C ATOM 439 O TYR A 21 -24.609 -8.970 3.757 1.00 20.00 O ATOM 440 CB TYR A 21 -24.156 -5.728 3.595 1.00 20.00 C ATOM 441 CG TYR A 21 -22.803 -6.226 4.046 1.00 20.00 C ATOM 442 CD1 TYR A 21 -21.739 -6.294 3.157 1.00 20.00 C ATOM 443 CD2 TYR A 21 -22.590 -6.639 5.356 1.00 20.00 C ATOM 444 CE1 TYR A 21 -20.503 -6.755 3.558 1.00 20.00 C ATOM 445 CE2 TYR A 21 -21.355 -7.102 5.764 1.00 20.00 C ATOM 446 CZ TYR A 21 -20.315 -7.157 4.862 1.00 20.00 C ATOM 447 OH TYR A 21 -19.083 -7.621 5.262 1.00 20.00 O ATOM 0 H TYR A 21 -26.430 -5.293 2.677 1.00 20.00 H new ATOM 0 HA TYR A 21 -24.357 -7.148 2.008 1.00 20.00 H new ATOM 0 HB2 TYR A 21 -24.020 -4.854 2.958 1.00 20.00 H new ATOM 0 HB3 TYR A 21 -24.725 -5.402 4.466 1.00 20.00 H new ATOM 0 HD1 TYR A 21 -21.882 -5.980 2.133 1.00 20.00 H new ATOM 0 HD2 TYR A 21 -23.403 -6.597 6.066 1.00 20.00 H new ATOM 0 HE1 TYR A 21 -19.686 -6.801 2.853 1.00 20.00 H new ATOM 0 HE2 TYR A 21 -21.205 -7.420 6.785 1.00 20.00 H new ATOM 0 HH TYR A 21 -19.117 -7.863 6.211 1.00 20.00 H new ATOM 457 N ASN A 22 -26.378 -7.809 4.518 1.00 20.00 N ATOM 458 CA ASN A 22 -26.822 -8.879 5.409 1.00 20.00 C ATOM 459 C ASN A 22 -27.243 -10.106 4.613 1.00 20.00 C ATOM 460 O ASN A 22 -27.047 -11.239 5.056 1.00 20.00 O ATOM 461 CB ASN A 22 -27.970 -8.418 6.311 1.00 20.00 C ATOM 462 CG ASN A 22 -27.472 -7.830 7.620 1.00 20.00 C ATOM 463 OD1 ASN A 22 -27.272 -8.553 8.599 1.00 20.00 O ATOM 464 ND2 ASN A 22 -27.276 -6.522 7.656 1.00 20.00 N ATOM 0 H ASN A 22 -26.957 -6.970 4.541 1.00 20.00 H new ATOM 0 HA ASN A 22 -25.977 -9.144 6.044 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -28.567 -7.673 5.784 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -28.626 -9.263 6.521 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -26.948 -6.079 8.514 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -27.452 -5.957 6.825 1.00 20.00 H new ATOM 471 N GLU A 23 -27.803 -9.878 3.432 1.00 20.00 N ATOM 472 CA GLU A 23 -28.176 -10.969 2.541 1.00 20.00 C ATOM 473 C GLU A 23 -26.943 -11.753 2.109 1.00 20.00 C ATOM 474 O GLU A 23 -26.980 -12.980 2.008 1.00 20.00 O ATOM 475 CB GLU A 23 -28.915 -10.443 1.311 1.00 20.00 C ATOM 476 CG GLU A 23 -30.291 -9.879 1.614 1.00 20.00 C ATOM 477 CD GLU A 23 -31.061 -9.544 0.358 1.00 20.00 C ATOM 478 OE1 GLU A 23 -30.901 -8.424 -0.165 1.00 20.00 O ATOM 479 OE2 GLU A 23 -31.817 -10.411 -0.130 1.00 20.00 O ATOM 0 H GLU A 23 -28.009 -8.947 3.069 1.00 20.00 H new ATOM 0 HA GLU A 23 -28.844 -11.633 3.089 1.00 20.00 H new ATOM 0 HB2 GLU A 23 -28.311 -9.667 0.841 1.00 20.00 H new ATOM 0 HB3 GLU A 23 -29.016 -11.251 0.587 1.00 20.00 H new ATOM 0 HG2 GLU A 23 -30.856 -10.602 2.202 1.00 20.00 H new ATOM 0 HG3 GLU A 23 -30.188 -8.982 2.225 1.00 20.00 H new ATOM 486 N TRP A 24 -25.852 -11.042 1.859 1.00 20.00 N ATOM 487 CA TRP A 24 -24.600 -11.683 1.491 1.00 20.00 C ATOM 488 C TRP A 24 -23.999 -12.410 2.690 1.00 20.00 C ATOM 489 O TRP A 24 -23.440 -13.495 2.548 1.00 20.00 O ATOM 490 CB TRP A 24 -23.600 -10.669 0.931 1.00 20.00 C ATOM 491 CG TRP A 24 -22.243 -11.261 0.709 1.00 20.00 C ATOM 492 CD1 TRP A 24 -21.093 -10.941 1.370 1.00 20.00 C ATOM 493 CD2 TRP A 24 -21.900 -12.298 -0.217 1.00 20.00 C ATOM 494 NE1 TRP A 24 -20.056 -11.710 0.907 1.00 20.00 N ATOM 495 CE2 TRP A 24 -20.525 -12.550 -0.069 1.00 20.00 C ATOM 496 CE3 TRP A 24 -22.621 -13.036 -1.162 1.00 20.00 C ATOM 497 CZ2 TRP A 24 -19.858 -13.509 -0.825 1.00 20.00 C ATOM 498 CZ3 TRP A 24 -21.958 -13.988 -1.912 1.00 20.00 C ATOM 499 CH2 TRP A 24 -20.587 -14.217 -1.740 1.00 20.00 C ATOM 0 H TRP A 24 -25.810 -10.024 1.904 1.00 20.00 H new ATOM 0 HA TRP A 24 -24.816 -12.411 0.709 1.00 20.00 H new ATOM 0 HB2 TRP A 24 -23.978 -10.274 -0.012 1.00 20.00 H new ATOM 0 HB3 TRP A 24 -23.517 -9.828 1.619 1.00 20.00 H new ATOM 0 HD1 TRP A 24 -21.011 -10.192 2.144 1.00 20.00 H new ATOM 0 HE1 TRP A 24 -19.092 -11.664 1.236 1.00 20.00 H new ATOM 0 HE3 TRP A 24 -23.678 -12.864 -1.303 1.00 20.00 H new ATOM 0 HZ2 TRP A 24 -18.801 -13.688 -0.694 1.00 20.00 H new ATOM 0 HZ3 TRP A 24 -22.506 -14.565 -2.643 1.00 20.00 H new ATOM 0 HH2 TRP A 24 -20.096 -14.967 -2.342 1.00 20.00 H new ATOM 510 N LEU A 25 -24.129 -11.814 3.868 1.00 20.00 N ATOM 511 CA LEU A 25 -23.635 -12.427 5.096 1.00 20.00 C ATOM 512 C LEU A 25 -24.262 -13.805 5.289 1.00 20.00 C ATOM 513 O LEU A 25 -23.581 -14.769 5.645 1.00 20.00 O ATOM 514 CB LEU A 25 -23.943 -11.528 6.301 1.00 20.00 C ATOM 515 CG LEU A 25 -23.442 -12.041 7.654 1.00 20.00 C ATOM 516 CD1 LEU A 25 -21.921 -12.117 7.676 1.00 20.00 C ATOM 517 CD2 LEU A 25 -23.947 -11.150 8.779 1.00 20.00 C ATOM 0 H LEU A 25 -24.573 -10.905 4.000 1.00 20.00 H new ATOM 0 HA LEU A 25 -22.554 -12.544 5.017 1.00 20.00 H new ATOM 0 HB2 LEU A 25 -23.506 -10.546 6.120 1.00 20.00 H new ATOM 0 HB3 LEU A 25 -25.022 -11.390 6.362 1.00 20.00 H new ATOM 0 HG LEU A 25 -23.834 -13.047 7.804 1.00 20.00 H new ATOM 0 HD11 LEU A 25 -21.589 -12.484 8.647 1.00 20.00 H new ATOM 0 HD12 LEU A 25 -21.579 -12.796 6.895 1.00 20.00 H new ATOM 0 HD13 LEU A 25 -21.505 -11.125 7.501 1.00 20.00 H new ATOM 0 HD21 LEU A 25 -23.582 -11.528 9.734 1.00 20.00 H new ATOM 0 HD22 LEU A 25 -23.584 -10.133 8.629 1.00 20.00 H new ATOM 0 HD23 LEU A 25 -25.037 -11.150 8.781 1.00 20.00 H new ATOM 529 N ARG A 26 -25.559 -13.895 5.017 1.00 20.00 N ATOM 530 CA ARG A 26 -26.288 -15.153 5.134 1.00 20.00 C ATOM 531 C ARG A 26 -25.872 -16.134 4.040 1.00 20.00 C ATOM 532 O ARG A 26 -25.950 -17.348 4.219 1.00 20.00 O ATOM 533 CB ARG A 26 -27.797 -14.900 5.060 1.00 20.00 C ATOM 534 CG ARG A 26 -28.338 -14.061 6.207 1.00 20.00 C ATOM 535 CD ARG A 26 -29.837 -13.830 6.074 1.00 20.00 C ATOM 536 NE ARG A 26 -30.592 -15.084 6.090 1.00 20.00 N ATOM 537 CZ ARG A 26 -31.917 -15.158 5.957 1.00 20.00 C ATOM 538 NH1 ARG A 26 -32.634 -14.057 5.762 1.00 20.00 N ATOM 539 NH2 ARG A 26 -32.523 -16.335 6.009 1.00 20.00 N ATOM 0 H ARG A 26 -26.130 -13.107 4.712 1.00 20.00 H new ATOM 0 HA ARG A 26 -26.044 -15.594 6.101 1.00 20.00 H new ATOM 0 HB2 ARG A 26 -28.026 -14.401 4.118 1.00 20.00 H new ATOM 0 HB3 ARG A 26 -28.316 -15.858 5.048 1.00 20.00 H new ATOM 0 HG2 ARG A 26 -28.129 -14.559 7.153 1.00 20.00 H new ATOM 0 HG3 ARG A 26 -27.822 -13.101 6.231 1.00 20.00 H new ATOM 0 HD2 ARG A 26 -30.178 -13.192 6.889 1.00 20.00 H new ATOM 0 HD3 ARG A 26 -30.040 -13.297 5.145 1.00 20.00 H new ATOM 0 HE ARG A 26 -30.073 -15.954 6.210 1.00 20.00 H new ATOM 0 HH11 ARG A 26 -32.172 -13.149 5.713 1.00 20.00 H new ATOM 0 HH12 ARG A 26 -33.647 -14.119 5.661 1.00 20.00 H new ATOM 0 HH21 ARG A 26 -31.976 -17.184 6.151 1.00 20.00 H new ATOM 0 HH22 ARG A 26 -33.536 -16.392 5.907 1.00 20.00 H new ATOM 553 N ALA A 27 -25.427 -15.602 2.911 1.00 20.00 N ATOM 554 CA ALA A 27 -25.017 -16.429 1.785 1.00 20.00 C ATOM 555 C ALA A 27 -23.587 -16.926 1.963 1.00 20.00 C ATOM 556 O ALA A 27 -23.241 -18.024 1.528 1.00 20.00 O ATOM 557 CB ALA A 27 -25.145 -15.653 0.484 1.00 20.00 C ATOM 0 H ALA A 27 -25.340 -14.599 2.750 1.00 20.00 H new ATOM 0 HA ALA A 27 -25.676 -17.296 1.745 1.00 20.00 H new ATOM 0 HB1 ALA A 27 -24.835 -16.285 -0.348 1.00 20.00 H new ATOM 0 HB2 ALA A 27 -26.182 -15.349 0.342 1.00 20.00 H new ATOM 0 HB3 ALA A 27 -24.510 -14.768 0.524 1.00 20.00 H new ATOM 563 N LYS A 28 -22.763 -16.111 2.605 1.00 20.00 N ATOM 564 CA LYS A 28 -21.365 -16.451 2.829 1.00 20.00 C ATOM 565 C LYS A 28 -21.235 -17.515 3.917 1.00 20.00 C ATOM 566 O LYS A 28 -20.432 -18.439 3.801 1.00 20.00 O ATOM 567 CB LYS A 28 -20.562 -15.205 3.219 1.00 20.00 C ATOM 568 CG LYS A 28 -19.079 -15.475 3.430 1.00 20.00 C ATOM 569 CD LYS A 28 -18.351 -14.231 3.909 1.00 20.00 C ATOM 570 CE LYS A 28 -16.866 -14.494 4.130 1.00 20.00 C ATOM 571 NZ LYS A 28 -16.628 -15.547 5.153 1.00 20.00 N ATOM 0 H LYS A 28 -23.040 -15.205 2.982 1.00 20.00 H new ATOM 0 HA LYS A 28 -20.963 -16.851 1.898 1.00 20.00 H new ATOM 0 HB2 LYS A 28 -20.678 -14.450 2.441 1.00 20.00 H new ATOM 0 HB3 LYS A 28 -20.980 -14.786 4.134 1.00 20.00 H new ATOM 0 HG2 LYS A 28 -18.954 -16.275 4.160 1.00 20.00 H new ATOM 0 HG3 LYS A 28 -18.635 -15.822 2.497 1.00 20.00 H new ATOM 0 HD2 LYS A 28 -18.474 -13.433 3.176 1.00 20.00 H new ATOM 0 HD3 LYS A 28 -18.801 -13.882 4.839 1.00 20.00 H new ATOM 0 HE2 LYS A 28 -16.408 -14.795 3.188 1.00 20.00 H new ATOM 0 HE3 LYS A 28 -16.378 -13.571 4.441 1.00 20.00 H new ATOM 0 HZ1 LYS A 28 -15.626 -15.541 5.431 1.00 20.00 H new ATOM 0 HZ2 LYS A 28 -17.220 -15.360 5.987 1.00 20.00 H new ATOM 0 HZ3 LYS A 28 -16.871 -16.477 4.757 1.00 20.00 H new ATOM 585 N VAL A 29 -22.045 -17.392 4.964 1.00 20.00 N ATOM 586 CA VAL A 29 -22.006 -18.337 6.077 1.00 20.00 C ATOM 587 C VAL A 29 -22.590 -19.693 5.658 1.00 20.00 C ATOM 588 O VAL A 29 -22.522 -20.681 6.395 1.00 20.00 O ATOM 589 CB VAL A 29 -22.765 -17.784 7.309 1.00 20.00 C ATOM 590 CG1 VAL A 29 -24.272 -17.846 7.105 1.00 20.00 C ATOM 591 CG2 VAL A 29 -22.349 -18.516 8.575 1.00 20.00 C ATOM 0 H VAL A 29 -22.736 -16.649 5.066 1.00 20.00 H new ATOM 0 HA VAL A 29 -20.962 -18.477 6.356 1.00 20.00 H new ATOM 0 HB VAL A 29 -22.495 -16.734 7.424 1.00 20.00 H new ATOM 0 HG11 VAL A 29 -24.775 -17.451 7.987 1.00 20.00 H new ATOM 0 HG12 VAL A 29 -24.546 -17.251 6.234 1.00 20.00 H new ATOM 0 HG13 VAL A 29 -24.576 -18.881 6.947 1.00 20.00 H new ATOM 0 HG21 VAL A 29 -22.895 -18.110 9.426 1.00 20.00 H new ATOM 0 HG22 VAL A 29 -22.574 -19.578 8.472 1.00 20.00 H new ATOM 0 HG23 VAL A 29 -21.279 -18.386 8.735 1.00 20.00 H new ATOM 772 N HIS A 42 -34.356 -32.145 8.411 1.00 20.00 N ATOM 773 CA HIS A 42 -35.215 -31.353 7.546 1.00 20.00 C ATOM 774 C HIS A 42 -36.374 -30.763 8.326 1.00 20.00 C ATOM 775 O HIS A 42 -36.981 -29.789 7.897 1.00 20.00 O ATOM 776 CB HIS A 42 -35.734 -32.191 6.372 1.00 20.00 C ATOM 777 CG HIS A 42 -34.638 -32.722 5.500 1.00 20.00 C ATOM 778 ND1 HIS A 42 -34.350 -34.063 5.385 1.00 20.00 N ATOM 779 CD2 HIS A 42 -33.741 -32.080 4.716 1.00 20.00 C ATOM 780 CE1 HIS A 42 -33.325 -34.223 4.572 1.00 20.00 C ATOM 781 NE2 HIS A 42 -32.935 -33.035 4.152 1.00 20.00 N ATOM 0 HA HIS A 42 -34.618 -30.534 7.145 1.00 20.00 H new ATOM 0 HB2 HIS A 42 -36.319 -33.025 6.759 1.00 20.00 H new ATOM 0 HB3 HIS A 42 -36.408 -31.583 5.769 1.00 20.00 H new ATOM 0 HD2 HIS A 42 -33.673 -31.013 4.563 1.00 20.00 H new ATOM 0 HE1 HIS A 42 -32.880 -35.167 4.296 1.00 20.00 H new ATOM 0 HE2 HIS A 42 -32.161 -32.856 3.513 1.00 20.00 H new ATOM 790 N ASP A 43 -36.663 -31.342 9.486 1.00 20.00 N ATOM 791 CA ASP A 43 -37.796 -30.903 10.302 1.00 20.00 C ATOM 792 C ASP A 43 -37.656 -29.444 10.714 1.00 20.00 C ATOM 793 O ASP A 43 -38.642 -28.702 10.748 1.00 20.00 O ATOM 794 CB ASP A 43 -37.958 -31.784 11.543 1.00 20.00 C ATOM 795 CG ASP A 43 -38.557 -33.136 11.220 1.00 20.00 C ATOM 796 OD1 ASP A 43 -37.866 -33.968 10.600 1.00 20.00 O ATOM 797 OD2 ASP A 43 -39.730 -33.373 11.581 1.00 20.00 O ATOM 0 H ASP A 43 -36.131 -32.116 9.885 1.00 20.00 H new ATOM 0 HA ASP A 43 -38.690 -31.000 9.686 1.00 20.00 H new ATOM 0 HB2 ASP A 43 -36.985 -31.924 12.014 1.00 20.00 H new ATOM 0 HB3 ASP A 43 -38.592 -31.273 12.267 1.00 20.00 H new ATOM 802 N GLU A 44 -36.431 -29.026 11.008 1.00 20.00 N ATOM 803 CA GLU A 44 -36.182 -27.645 11.398 1.00 20.00 C ATOM 804 C GLU A 44 -36.227 -26.719 10.181 1.00 20.00 C ATOM 805 O GLU A 44 -36.292 -25.498 10.320 1.00 20.00 O ATOM 806 CB GLU A 44 -34.843 -27.510 12.137 1.00 20.00 C ATOM 807 CG GLU A 44 -33.615 -27.816 11.292 1.00 20.00 C ATOM 808 CD GLU A 44 -32.326 -27.565 12.047 1.00 20.00 C ATOM 809 OE1 GLU A 44 -31.946 -26.386 12.206 1.00 20.00 O ATOM 810 OE2 GLU A 44 -31.692 -28.541 12.497 1.00 20.00 O ATOM 0 H GLU A 44 -35.601 -29.618 10.984 1.00 20.00 H new ATOM 0 HA GLU A 44 -36.974 -27.344 12.084 1.00 20.00 H new ATOM 0 HB2 GLU A 44 -34.758 -26.494 12.523 1.00 20.00 H new ATOM 0 HB3 GLU A 44 -34.850 -28.178 12.998 1.00 20.00 H new ATOM 0 HG2 GLU A 44 -33.648 -28.856 10.969 1.00 20.00 H new ATOM 0 HG3 GLU A 44 -33.633 -27.202 10.392 1.00 20.00 H new ATOM 817 N VAL A 45 -36.207 -27.307 8.992 1.00 20.00 N ATOM 818 CA VAL A 45 -36.327 -26.550 7.752 1.00 20.00 C ATOM 819 C VAL A 45 -37.795 -26.443 7.332 1.00 20.00 C ATOM 820 O VAL A 45 -38.288 -25.357 7.014 1.00 20.00 O ATOM 821 CB VAL A 45 -35.518 -27.204 6.612 1.00 20.00 C ATOM 822 CG1 VAL A 45 -35.593 -26.369 5.345 1.00 20.00 C ATOM 823 CG2 VAL A 45 -34.073 -27.413 7.030 1.00 20.00 C ATOM 0 H VAL A 45 -36.108 -28.314 8.860 1.00 20.00 H new ATOM 0 HA VAL A 45 -35.925 -25.554 7.937 1.00 20.00 H new ATOM 0 HB VAL A 45 -35.959 -28.179 6.402 1.00 20.00 H new ATOM 0 HG11 VAL A 45 -35.015 -26.851 4.557 1.00 20.00 H new ATOM 0 HG12 VAL A 45 -36.632 -26.279 5.029 1.00 20.00 H new ATOM 0 HG13 VAL A 45 -35.186 -25.377 5.539 1.00 20.00 H new ATOM 0 HG21 VAL A 45 -33.521 -27.875 6.212 1.00 20.00 H new ATOM 0 HG22 VAL A 45 -33.622 -26.451 7.274 1.00 20.00 H new ATOM 0 HG23 VAL A 45 -34.038 -28.063 7.904 1.00 20.00 H new ATOM 833 N GLU A 46 -38.482 -27.584 7.351 1.00 20.00 N ATOM 834 CA GLU A 46 -39.892 -27.666 6.952 1.00 20.00 C ATOM 835 C GLU A 46 -40.748 -26.672 7.730 1.00 20.00 C ATOM 836 O GLU A 46 -41.682 -26.081 7.182 1.00 20.00 O ATOM 837 CB GLU A 46 -40.443 -29.081 7.176 1.00 20.00 C ATOM 838 CG GLU A 46 -39.634 -30.184 6.508 1.00 20.00 C ATOM 839 CD GLU A 46 -39.626 -30.081 4.998 1.00 20.00 C ATOM 840 OE1 GLU A 46 -40.683 -30.331 4.379 1.00 20.00 O ATOM 841 OE2 GLU A 46 -38.564 -29.771 4.418 1.00 20.00 O ATOM 0 H GLU A 46 -38.082 -28.476 7.642 1.00 20.00 H new ATOM 0 HA GLU A 46 -39.938 -27.421 5.891 1.00 20.00 H new ATOM 0 HB2 GLU A 46 -40.485 -29.276 8.248 1.00 20.00 H new ATOM 0 HB3 GLU A 46 -41.467 -29.122 6.804 1.00 20.00 H new ATOM 0 HG2 GLU A 46 -38.608 -30.147 6.874 1.00 20.00 H new ATOM 0 HG3 GLU A 46 -40.042 -31.152 6.798 1.00 20.00 H new ATOM 848 N ARG A 47 -40.418 -26.491 9.006 1.00 20.00 N ATOM 849 CA ARG A 47 -41.156 -25.576 9.876 1.00 20.00 C ATOM 850 C ARG A 47 -41.130 -24.150 9.326 1.00 20.00 C ATOM 851 O ARG A 47 -42.093 -23.400 9.472 1.00 20.00 O ATOM 852 CB ARG A 47 -40.573 -25.596 11.295 1.00 20.00 C ATOM 853 CG ARG A 47 -39.141 -25.093 11.361 1.00 20.00 C ATOM 854 CD ARG A 47 -38.621 -25.005 12.786 1.00 20.00 C ATOM 855 NE ARG A 47 -37.239 -24.525 12.820 1.00 20.00 N ATOM 856 CZ ARG A 47 -36.687 -23.900 13.858 1.00 20.00 C ATOM 857 NH1 ARG A 47 -37.395 -23.669 14.956 1.00 20.00 N ATOM 858 NH2 ARG A 47 -35.424 -23.501 13.793 1.00 20.00 N ATOM 0 H ARG A 47 -39.641 -26.968 9.463 1.00 20.00 H new ATOM 0 HA ARG A 47 -42.192 -25.914 9.910 1.00 20.00 H new ATOM 0 HB2 ARG A 47 -41.197 -24.983 11.946 1.00 20.00 H new ATOM 0 HB3 ARG A 47 -40.612 -26.614 11.682 1.00 20.00 H new ATOM 0 HG2 ARG A 47 -38.499 -25.758 10.784 1.00 20.00 H new ATOM 0 HG3 ARG A 47 -39.083 -24.109 10.895 1.00 20.00 H new ATOM 0 HD2 ARG A 47 -39.255 -24.335 13.366 1.00 20.00 H new ATOM 0 HD3 ARG A 47 -38.679 -25.986 13.258 1.00 20.00 H new ATOM 0 HE ARG A 47 -36.661 -24.679 11.994 1.00 20.00 H new ATOM 0 HH11 ARG A 47 -38.368 -23.971 15.008 1.00 20.00 H new ATOM 0 HH12 ARG A 47 -36.966 -23.190 15.748 1.00 20.00 H new ATOM 0 HH21 ARG A 47 -34.878 -23.673 12.949 1.00 20.00 H new ATOM 0 HH22 ARG A 47 -34.999 -23.022 14.587 1.00 20.00 H new ATOM 872 N ARG A 48 -40.030 -23.785 8.676 1.00 20.00 N ATOM 873 CA ARG A 48 -39.884 -22.446 8.133 1.00 20.00 C ATOM 874 C ARG A 48 -40.580 -22.353 6.785 1.00 20.00 C ATOM 875 O ARG A 48 -41.286 -21.384 6.504 1.00 20.00 O ATOM 876 CB ARG A 48 -38.407 -22.075 7.980 1.00 20.00 C ATOM 877 CG ARG A 48 -37.603 -22.160 9.270 1.00 20.00 C ATOM 878 CD ARG A 48 -36.223 -21.544 9.094 1.00 20.00 C ATOM 879 NE ARG A 48 -36.311 -20.129 8.736 1.00 20.00 N ATOM 880 CZ ARG A 48 -35.661 -19.566 7.718 1.00 20.00 C ATOM 881 NH1 ARG A 48 -34.842 -20.286 6.954 1.00 20.00 N ATOM 882 NH2 ARG A 48 -35.832 -18.276 7.465 1.00 20.00 N ATOM 0 H ARG A 48 -39.231 -24.398 8.514 1.00 20.00 H new ATOM 0 HA ARG A 48 -40.345 -21.745 8.828 1.00 20.00 H new ATOM 0 HB2 ARG A 48 -37.954 -22.734 7.239 1.00 20.00 H new ATOM 0 HB3 ARG A 48 -38.338 -21.060 7.589 1.00 20.00 H new ATOM 0 HG2 ARG A 48 -38.136 -21.645 10.069 1.00 20.00 H new ATOM 0 HG3 ARG A 48 -37.504 -23.202 9.573 1.00 20.00 H new ATOM 0 HD2 ARG A 48 -35.654 -21.652 10.018 1.00 20.00 H new ATOM 0 HD3 ARG A 48 -35.678 -22.084 8.319 1.00 20.00 H new ATOM 0 HE ARG A 48 -36.911 -19.532 9.305 1.00 20.00 H new ATOM 0 HH11 ARG A 48 -34.707 -21.279 7.145 1.00 20.00 H new ATOM 0 HH12 ARG A 48 -34.350 -19.845 6.177 1.00 20.00 H new ATOM 0 HH21 ARG A 48 -36.458 -17.721 8.048 1.00 20.00 H new ATOM 0 HH22 ARG A 48 -35.337 -17.839 6.687 1.00 20.00 H new ATOM 896 N MET A 49 -40.394 -23.381 5.962 1.00 20.00 N ATOM 897 CA MET A 49 -40.992 -23.419 4.630 1.00 20.00 C ATOM 898 C MET A 49 -42.510 -23.382 4.710 1.00 20.00 C ATOM 899 O MET A 49 -43.169 -22.888 3.797 1.00 20.00 O ATOM 900 CB MET A 49 -40.544 -24.657 3.852 1.00 20.00 C ATOM 901 CG MET A 49 -39.131 -24.561 3.304 1.00 20.00 C ATOM 902 SD MET A 49 -38.667 -26.008 2.334 1.00 20.00 S ATOM 903 CE MET A 49 -36.989 -25.586 1.870 1.00 20.00 C ATOM 0 H MET A 49 -39.833 -24.201 6.194 1.00 20.00 H new ATOM 0 HA MET A 49 -40.647 -22.533 4.098 1.00 20.00 H new ATOM 0 HB2 MET A 49 -40.612 -25.528 4.504 1.00 20.00 H new ATOM 0 HB3 MET A 49 -41.234 -24.823 3.024 1.00 20.00 H new ATOM 0 HG2 MET A 49 -39.045 -23.669 2.684 1.00 20.00 H new ATOM 0 HG3 MET A 49 -38.431 -24.442 4.131 1.00 20.00 H new ATOM 0 HE1 MET A 49 -36.554 -26.403 1.294 1.00 20.00 H new ATOM 0 HE2 MET A 49 -36.996 -24.679 1.265 1.00 20.00 H new ATOM 0 HE3 MET A 49 -36.394 -25.418 2.768 1.00 20.00 H new ATOM 913 N ALA A 50 -43.055 -23.895 5.807 1.00 20.00 N ATOM 914 CA ALA A 50 -44.494 -23.878 6.038 1.00 20.00 C ATOM 915 C ALA A 50 -45.049 -22.460 5.940 1.00 20.00 C ATOM 916 O ALA A 50 -46.060 -22.221 5.281 1.00 20.00 O ATOM 917 CB ALA A 50 -44.813 -24.476 7.397 1.00 20.00 C ATOM 0 H ALA A 50 -42.517 -24.331 6.556 1.00 20.00 H new ATOM 0 HA ALA A 50 -44.970 -24.481 5.265 1.00 20.00 H new ATOM 0 HB1 ALA A 50 -45.891 -24.458 7.559 1.00 20.00 H new ATOM 0 HB2 ALA A 50 -44.458 -25.506 7.434 1.00 20.00 H new ATOM 0 HB3 ALA A 50 -44.320 -23.894 8.175 1.00 20.00 H new ATOM 923 N GLU A 51 -44.363 -21.520 6.574 1.00 20.00 N ATOM 924 CA GLU A 51 -44.791 -20.129 6.568 1.00 20.00 C ATOM 925 C GLU A 51 -44.411 -19.457 5.252 1.00 20.00 C ATOM 926 O GLU A 51 -45.018 -18.464 4.846 1.00 20.00 O ATOM 927 CB GLU A 51 -44.166 -19.372 7.744 1.00 20.00 C ATOM 928 CG GLU A 51 -44.565 -19.911 9.111 1.00 20.00 C ATOM 929 CD GLU A 51 -46.061 -19.875 9.347 1.00 20.00 C ATOM 930 OE1 GLU A 51 -46.588 -18.803 9.714 1.00 20.00 O ATOM 931 OE2 GLU A 51 -46.722 -20.917 9.167 1.00 20.00 O ATOM 0 H GLU A 51 -43.507 -21.696 7.100 1.00 20.00 H new ATOM 0 HA GLU A 51 -45.876 -20.105 6.671 1.00 20.00 H new ATOM 0 HB2 GLU A 51 -43.081 -19.411 7.652 1.00 20.00 H new ATOM 0 HB3 GLU A 51 -44.453 -18.322 7.681 1.00 20.00 H new ATOM 0 HG2 GLU A 51 -44.212 -20.938 9.208 1.00 20.00 H new ATOM 0 HG3 GLU A 51 -44.066 -19.328 9.885 1.00 20.00 H new ATOM 938 N ARG A 52 -43.418 -20.018 4.577 1.00 20.00 N ATOM 939 CA ARG A 52 -42.930 -19.453 3.327 1.00 20.00 C ATOM 940 C ARG A 52 -43.844 -19.830 2.166 1.00 20.00 C ATOM 941 O ARG A 52 -43.830 -19.175 1.126 1.00 20.00 O ATOM 942 CB ARG A 52 -41.501 -19.924 3.030 1.00 20.00 C ATOM 943 CG ARG A 52 -40.484 -19.569 4.110 1.00 20.00 C ATOM 944 CD ARG A 52 -40.391 -18.068 4.341 1.00 20.00 C ATOM 945 NE ARG A 52 -39.861 -17.356 3.180 1.00 20.00 N ATOM 946 CZ ARG A 52 -39.609 -16.048 3.167 1.00 20.00 C ATOM 947 NH1 ARG A 52 -39.847 -15.310 4.245 1.00 20.00 N ATOM 948 NH2 ARG A 52 -39.112 -15.479 2.079 1.00 20.00 N ATOM 0 H ARG A 52 -42.934 -20.865 4.874 1.00 20.00 H new ATOM 0 HA ARG A 52 -42.927 -18.369 3.438 1.00 20.00 H new ATOM 0 HB2 ARG A 52 -41.508 -21.006 2.896 1.00 20.00 H new ATOM 0 HB3 ARG A 52 -41.177 -19.488 2.085 1.00 20.00 H new ATOM 0 HG2 ARG A 52 -40.760 -20.062 5.042 1.00 20.00 H new ATOM 0 HG3 ARG A 52 -39.504 -19.952 3.824 1.00 20.00 H new ATOM 0 HD2 ARG A 52 -41.380 -17.679 4.582 1.00 20.00 H new ATOM 0 HD3 ARG A 52 -39.754 -17.875 5.204 1.00 20.00 H new ATOM 0 HE ARG A 52 -39.673 -17.891 2.332 1.00 20.00 H new ATOM 0 HH11 ARG A 52 -40.224 -15.744 5.087 1.00 20.00 H new ATOM 0 HH12 ARG A 52 -39.653 -14.309 4.231 1.00 20.00 H new ATOM 0 HH21 ARG A 52 -38.922 -16.042 1.250 1.00 20.00 H new ATOM 0 HH22 ARG A 52 -38.919 -14.477 2.070 1.00 20.00 H new ATOM 962 N PHE A 53 -44.642 -20.884 2.350 1.00 20.00 N ATOM 963 CA PHE A 53 -45.561 -21.346 1.312 1.00 20.00 C ATOM 964 C PHE A 53 -46.531 -20.249 0.895 1.00 20.00 C ATOM 965 O PHE A 53 -46.953 -20.194 -0.260 1.00 20.00 O ATOM 966 CB PHE A 53 -46.345 -22.577 1.776 1.00 20.00 C ATOM 967 CG PHE A 53 -45.531 -23.840 1.827 1.00 20.00 C ATOM 968 CD1 PHE A 53 -44.624 -24.140 0.822 1.00 20.00 C ATOM 969 CD2 PHE A 53 -45.671 -24.726 2.883 1.00 20.00 C ATOM 970 CE1 PHE A 53 -43.874 -25.300 0.869 1.00 20.00 C ATOM 971 CE2 PHE A 53 -44.923 -25.887 2.935 1.00 20.00 C ATOM 972 CZ PHE A 53 -44.024 -26.173 1.928 1.00 20.00 C ATOM 0 H PHE A 53 -44.669 -21.433 3.209 1.00 20.00 H new ATOM 0 HA PHE A 53 -44.954 -21.618 0.449 1.00 20.00 H new ATOM 0 HB2 PHE A 53 -46.755 -22.381 2.767 1.00 20.00 H new ATOM 0 HB3 PHE A 53 -47.191 -22.730 1.106 1.00 20.00 H new ATOM 0 HD1 PHE A 53 -44.502 -23.459 -0.007 1.00 20.00 H new ATOM 0 HD2 PHE A 53 -46.373 -24.507 3.674 1.00 20.00 H new ATOM 0 HE1 PHE A 53 -43.172 -25.523 0.079 1.00 20.00 H new ATOM 0 HE2 PHE A 53 -45.042 -26.570 3.763 1.00 20.00 H new ATOM 0 HZ PHE A 53 -43.438 -27.079 1.968 1.00 20.00 H new ATOM 982 N ALA A 54 -46.868 -19.373 1.832 1.00 20.00 N ATOM 983 CA ALA A 54 -47.746 -18.248 1.548 1.00 20.00 C ATOM 984 C ALA A 54 -47.134 -17.346 0.486 1.00 20.00 C ATOM 985 O ALA A 54 -47.813 -16.900 -0.439 1.00 20.00 O ATOM 986 CB ALA A 54 -48.016 -17.462 2.820 1.00 20.00 C ATOM 0 H ALA A 54 -46.545 -19.421 2.798 1.00 20.00 H new ATOM 0 HA ALA A 54 -48.692 -18.633 1.166 1.00 20.00 H new ATOM 0 HB1 ALA A 54 -48.674 -16.622 2.596 1.00 20.00 H new ATOM 0 HB2 ALA A 54 -48.493 -18.111 3.554 1.00 20.00 H new ATOM 0 HB3 ALA A 54 -47.075 -17.088 3.223 1.00 20.00 H new ATOM 992 N LYS A 55 -45.835 -17.115 0.609 1.00 20.00 N ATOM 993 CA LYS A 55 -45.107 -16.257 -0.313 1.00 20.00 C ATOM 994 C LYS A 55 -44.824 -16.995 -1.620 1.00 20.00 C ATOM 995 O LYS A 55 -44.581 -16.381 -2.654 1.00 20.00 O ATOM 996 CB LYS A 55 -43.801 -15.790 0.338 1.00 20.00 C ATOM 997 CG LYS A 55 -42.975 -14.847 -0.523 1.00 20.00 C ATOM 998 CD LYS A 55 -41.738 -14.377 0.215 1.00 20.00 C ATOM 999 CE LYS A 55 -40.859 -13.496 -0.659 1.00 20.00 C ATOM 1000 NZ LYS A 55 -41.540 -12.235 -1.053 1.00 20.00 N ATOM 0 H LYS A 55 -45.258 -17.516 1.348 1.00 20.00 H new ATOM 0 HA LYS A 55 -45.718 -15.384 -0.544 1.00 20.00 H new ATOM 0 HB2 LYS A 55 -44.035 -15.293 1.279 1.00 20.00 H new ATOM 0 HB3 LYS A 55 -43.197 -16.664 0.581 1.00 20.00 H new ATOM 0 HG2 LYS A 55 -42.683 -15.352 -1.444 1.00 20.00 H new ATOM 0 HG3 LYS A 55 -43.580 -13.987 -0.809 1.00 20.00 H new ATOM 0 HD2 LYS A 55 -42.035 -13.824 1.106 1.00 20.00 H new ATOM 0 HD3 LYS A 55 -41.166 -15.241 0.552 1.00 20.00 H new ATOM 0 HE2 LYS A 55 -39.940 -13.258 -0.123 1.00 20.00 H new ATOM 0 HE3 LYS A 55 -40.572 -14.047 -1.555 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 -40.866 -11.616 -1.546 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 -42.336 -12.453 -1.686 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 -41.896 -11.752 -0.203 1.00 20.00 H new ATOM 1014 N MET A 56 -44.887 -18.322 -1.564 1.00 20.00 N ATOM 1015 CA MET A 56 -44.643 -19.156 -2.738 1.00 20.00 C ATOM 1016 C MET A 56 -45.783 -19.024 -3.743 1.00 20.00 C ATOM 1017 O MET A 56 -45.627 -19.359 -4.919 1.00 20.00 O ATOM 1018 CB MET A 56 -44.467 -20.623 -2.341 1.00 20.00 C ATOM 1019 CG MET A 56 -43.278 -20.874 -1.428 1.00 20.00 C ATOM 1020 SD MET A 56 -41.713 -20.357 -2.158 1.00 20.00 S ATOM 1021 CE MET A 56 -40.581 -20.762 -0.830 1.00 20.00 C ATOM 0 H MET A 56 -45.106 -18.845 -0.716 1.00 20.00 H new ATOM 0 HA MET A 56 -43.721 -18.808 -3.204 1.00 20.00 H new ATOM 0 HB2 MET A 56 -45.374 -20.966 -1.843 1.00 20.00 H new ATOM 0 HB3 MET A 56 -44.353 -21.223 -3.244 1.00 20.00 H new ATOM 0 HG2 MET A 56 -43.429 -20.342 -0.489 1.00 20.00 H new ATOM 0 HG3 MET A 56 -43.228 -21.936 -1.188 1.00 20.00 H new ATOM 0 HE1 MET A 56 -39.581 -20.913 -1.237 1.00 20.00 H new ATOM 0 HE2 MET A 56 -40.559 -19.945 -0.109 1.00 20.00 H new ATOM 0 HE3 MET A 56 -40.913 -21.675 -0.335 1.00 20.00 H new ATOM 1031 N ARG A 57 -46.930 -18.542 -3.271 1.00 20.00 N ATOM 1032 CA ARG A 57 -48.053 -18.238 -4.155 1.00 20.00 C ATOM 1033 C ARG A 57 -47.671 -17.105 -5.096 1.00 20.00 C ATOM 1034 O ARG A 57 -48.160 -17.021 -6.224 1.00 20.00 O ATOM 1035 CB ARG A 57 -49.304 -17.851 -3.355 1.00 20.00 C ATOM 1036 CG ARG A 57 -50.190 -19.025 -2.960 1.00 20.00 C ATOM 1037 CD ARG A 57 -49.493 -19.986 -2.008 1.00 20.00 C ATOM 1038 NE ARG A 57 -50.364 -21.091 -1.616 1.00 20.00 N ATOM 1039 CZ ARG A 57 -49.925 -22.285 -1.220 1.00 20.00 C ATOM 1040 NH1 ARG A 57 -48.622 -22.543 -1.187 1.00 20.00 N ATOM 1041 NH2 ARG A 57 -50.789 -23.226 -0.867 1.00 20.00 N ATOM 0 H ARG A 57 -47.106 -18.354 -2.284 1.00 20.00 H new ATOM 0 HA ARG A 57 -48.285 -19.133 -4.732 1.00 20.00 H new ATOM 0 HB2 ARG A 57 -48.994 -17.326 -2.451 1.00 20.00 H new ATOM 0 HB3 ARG A 57 -49.894 -17.149 -3.945 1.00 20.00 H new ATOM 0 HG2 ARG A 57 -51.099 -18.648 -2.490 1.00 20.00 H new ATOM 0 HG3 ARG A 57 -50.495 -19.564 -3.857 1.00 20.00 H new ATOM 0 HD2 ARG A 57 -48.596 -20.382 -2.484 1.00 20.00 H new ATOM 0 HD3 ARG A 57 -49.170 -19.445 -1.119 1.00 20.00 H new ATOM 0 HE ARG A 57 -51.372 -20.939 -1.647 1.00 20.00 H new ATOM 0 HH11 ARG A 57 -47.953 -21.825 -1.466 1.00 20.00 H new ATOM 0 HH12 ARG A 57 -48.291 -23.459 -0.883 1.00 20.00 H new ATOM 0 HH21 ARG A 57 -51.791 -23.036 -0.898 1.00 20.00 H new ATOM 0 HH22 ARG A 57 -50.452 -24.140 -0.564 1.00 20.00 H new