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 K(o=0,f=-0.66) USER MOD Single : A 19 ASN : amide:sc= -0.0415 K(o=-0.041,f=-1.2!) USER MOD Single : A 20 SER OG : rot 61:sc= 1.27 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 1.11 K(o=1.1,f=-0.69) USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= 0.82 (180deg=0.405) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 MET CE :methyl 161:sc= -0.162 (180deg=-0.719) USER MOD Single : A 55 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0906) USER MOD Single : A 56 MET CE :methyl 166:sc= -0.0527 (180deg=-0.328) USER MOD ----------------------------------------------------------------- ATOM 364 N GLU A 16 -31.774 -1.733 -0.287 1.00 20.00 N ATOM 365 CA GLU A 16 -30.887 -2.779 -0.777 1.00 20.00 C ATOM 366 C GLU A 16 -29.512 -2.667 -0.124 1.00 20.00 C ATOM 367 O GLU A 16 -28.923 -3.671 0.272 1.00 20.00 O ATOM 368 CB GLU A 16 -30.752 -2.692 -2.299 1.00 20.00 C ATOM 369 CG GLU A 16 -32.032 -3.023 -3.051 1.00 20.00 C ATOM 370 CD GLU A 16 -32.460 -4.463 -2.873 1.00 20.00 C ATOM 371 OE1 GLU A 16 -31.939 -5.337 -3.600 1.00 20.00 O ATOM 372 OE2 GLU A 16 -33.325 -4.728 -2.015 1.00 20.00 O ATOM 0 HA GLU A 16 -31.320 -3.745 -0.515 1.00 20.00 H new ATOM 0 HB2 GLU A 16 -30.434 -1.685 -2.569 1.00 20.00 H new ATOM 0 HB3 GLU A 16 -29.965 -3.373 -2.624 1.00 20.00 H new ATOM 0 HG2 GLU A 16 -32.831 -2.366 -2.707 1.00 20.00 H new ATOM 0 HG3 GLU A 16 -31.888 -2.820 -4.112 1.00 20.00 H new ATOM 379 N GLN A 17 -29.025 -1.435 0.008 1.00 20.00 N ATOM 380 CA GLN A 17 -27.706 -1.173 0.585 1.00 20.00 C ATOM 381 C GLN A 17 -27.604 -1.715 2.009 1.00 20.00 C ATOM 382 O GLN A 17 -26.655 -2.421 2.351 1.00 20.00 O ATOM 383 CB GLN A 17 -27.416 0.333 0.597 1.00 20.00 C ATOM 384 CG GLN A 17 -27.296 0.965 -0.783 1.00 20.00 C ATOM 385 CD GLN A 17 -27.097 2.470 -0.708 1.00 20.00 C ATOM 386 OE1 GLN A 17 -26.538 2.984 0.259 1.00 20.00 O ATOM 387 NE2 GLN A 17 -27.543 3.186 -1.729 1.00 20.00 N ATOM 0 H GLN A 17 -29.528 -0.595 -0.279 1.00 20.00 H new ATOM 0 HA GLN A 17 -26.971 -1.683 -0.037 1.00 20.00 H new ATOM 0 HB2 GLN A 17 -28.210 0.839 1.146 1.00 20.00 H new ATOM 0 HB3 GLN A 17 -26.489 0.507 1.144 1.00 20.00 H new ATOM 0 HG2 GLN A 17 -26.458 0.515 -1.315 1.00 20.00 H new ATOM 0 HG3 GLN A 17 -28.194 0.747 -1.360 1.00 20.00 H new ATOM 0 HE21 GLN A 17 -28.002 2.724 -2.514 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -27.428 4.199 -1.730 1.00 20.00 H new ATOM 396 N GLU A 18 -28.599 -1.392 2.825 1.00 20.00 N ATOM 397 CA GLU A 18 -28.600 -1.762 4.235 1.00 20.00 C ATOM 398 C GLU A 18 -28.663 -3.271 4.413 1.00 20.00 C ATOM 399 O GLU A 18 -28.126 -3.815 5.373 1.00 20.00 O ATOM 400 CB GLU A 18 -29.784 -1.109 4.956 1.00 20.00 C ATOM 401 CG GLU A 18 -29.701 0.408 5.048 1.00 20.00 C ATOM 402 CD GLU A 18 -30.942 1.012 5.668 1.00 20.00 C ATOM 403 OE1 GLU A 18 -31.235 0.699 6.842 1.00 20.00 O ATOM 404 OE2 GLU A 18 -31.633 1.801 4.987 1.00 20.00 O ATOM 0 H GLU A 18 -29.424 -0.869 2.531 1.00 20.00 H new ATOM 0 HA GLU A 18 -27.667 -1.404 4.670 1.00 20.00 H new ATOM 0 HB2 GLU A 18 -30.704 -1.380 4.438 1.00 20.00 H new ATOM 0 HB3 GLU A 18 -29.852 -1.519 5.963 1.00 20.00 H new ATOM 0 HG2 GLU A 18 -28.829 0.687 5.639 1.00 20.00 H new ATOM 0 HG3 GLU A 18 -29.556 0.823 4.051 1.00 20.00 H new ATOM 411 N ASN A 19 -29.319 -3.948 3.489 1.00 20.00 N ATOM 412 CA ASN A 19 -29.471 -5.391 3.589 1.00 20.00 C ATOM 413 C ASN A 19 -28.335 -6.127 2.888 1.00 20.00 C ATOM 414 O ASN A 19 -28.135 -7.314 3.126 1.00 20.00 O ATOM 415 CB ASN A 19 -30.824 -5.839 3.032 1.00 20.00 C ATOM 416 CG ASN A 19 -31.981 -5.390 3.908 1.00 20.00 C ATOM 417 OD1 ASN A 19 -31.822 -5.202 5.118 1.00 20.00 O ATOM 418 ND2 ASN A 19 -33.154 -5.220 3.316 1.00 20.00 N ATOM 0 H ASN A 19 -29.752 -3.528 2.667 1.00 20.00 H new ATOM 0 HA ASN A 19 -29.430 -5.648 4.648 1.00 20.00 H new ATOM 0 HB2 ASN A 19 -30.953 -5.436 2.027 1.00 20.00 H new ATOM 0 HB3 ASN A 19 -30.837 -6.925 2.944 1.00 20.00 H new ATOM 0 HD21 ASN A 19 -33.963 -4.924 3.862 1.00 20.00 H new ATOM 0 HD22 ASN A 19 -33.248 -5.385 2.314 1.00 20.00 H new ATOM 425 N SER A 20 -27.581 -5.419 2.049 1.00 20.00 N ATOM 426 CA SER A 20 -26.512 -6.035 1.257 1.00 20.00 C ATOM 427 C SER A 20 -25.561 -6.870 2.118 1.00 20.00 C ATOM 428 O SER A 20 -25.348 -8.050 1.841 1.00 20.00 O ATOM 429 CB SER A 20 -25.717 -4.972 0.491 1.00 20.00 C ATOM 430 OG SER A 20 -26.507 -4.361 -0.517 1.00 20.00 O ATOM 0 H SER A 20 -27.689 -4.416 1.898 1.00 20.00 H new ATOM 0 HA SER A 20 -26.996 -6.705 0.546 1.00 20.00 H new ATOM 0 HB2 SER A 20 -25.360 -4.212 1.186 1.00 20.00 H new ATOM 0 HB3 SER A 20 -24.837 -5.429 0.038 1.00 20.00 H new ATOM 0 HG SER A 20 -27.281 -3.924 -0.105 1.00 20.00 H new ATOM 436 N TYR A 21 -25.015 -6.274 3.172 1.00 20.00 N ATOM 437 CA TYR A 21 -24.034 -6.967 4.000 1.00 20.00 C ATOM 438 C TYR A 21 -24.705 -8.063 4.820 1.00 20.00 C ATOM 439 O TYR A 21 -24.070 -9.046 5.202 1.00 20.00 O ATOM 440 CB TYR A 21 -23.289 -5.985 4.919 1.00 20.00 C ATOM 441 CG TYR A 21 -24.080 -5.522 6.126 1.00 20.00 C ATOM 442 CD1 TYR A 21 -25.011 -4.496 6.025 1.00 20.00 C ATOM 443 CD2 TYR A 21 -23.890 -6.113 7.371 1.00 20.00 C ATOM 444 CE1 TYR A 21 -25.730 -4.075 7.128 1.00 20.00 C ATOM 445 CE2 TYR A 21 -24.606 -5.696 8.477 1.00 20.00 C ATOM 446 CZ TYR A 21 -25.525 -4.679 8.348 1.00 20.00 C ATOM 447 OH TYR A 21 -26.242 -4.262 9.444 1.00 20.00 O ATOM 0 H TYR A 21 -25.231 -5.323 3.471 1.00 20.00 H new ATOM 0 HA TYR A 21 -23.301 -7.428 3.337 1.00 20.00 H new ATOM 0 HB2 TYR A 21 -22.370 -6.458 5.264 1.00 20.00 H new ATOM 0 HB3 TYR A 21 -22.999 -5.112 4.335 1.00 20.00 H new ATOM 0 HD1 TYR A 21 -25.176 -4.020 5.070 1.00 20.00 H new ATOM 0 HD2 TYR A 21 -23.170 -6.912 7.475 1.00 20.00 H new ATOM 0 HE1 TYR A 21 -26.450 -3.275 7.033 1.00 20.00 H new ATOM 0 HE2 TYR A 21 -24.446 -6.165 9.437 1.00 20.00 H new ATOM 0 HH TYR A 21 -25.980 -4.790 10.227 1.00 20.00 H new ATOM 457 N ASN A 22 -25.997 -7.897 5.070 1.00 20.00 N ATOM 458 CA ASN A 22 -26.762 -8.876 5.831 1.00 20.00 C ATOM 459 C ASN A 22 -27.045 -10.101 4.972 1.00 20.00 C ATOM 460 O ASN A 22 -26.907 -11.238 5.429 1.00 20.00 O ATOM 461 CB ASN A 22 -28.074 -8.261 6.338 1.00 20.00 C ATOM 462 CG ASN A 22 -28.939 -9.259 7.093 1.00 20.00 C ATOM 463 OD1 ASN A 22 -28.765 -9.467 8.294 1.00 20.00 O ATOM 464 ND2 ASN A 22 -29.887 -9.873 6.402 1.00 20.00 N ATOM 0 H ASN A 22 -26.538 -7.092 4.756 1.00 20.00 H new ATOM 0 HA ASN A 22 -26.173 -9.182 6.695 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -27.847 -7.418 6.990 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -28.636 -7.867 5.492 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -30.502 -10.543 6.864 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -30.002 -9.676 5.408 1.00 20.00 H new ATOM 471 N GLU A 23 -27.413 -9.864 3.720 1.00 20.00 N ATOM 472 CA GLU A 23 -27.679 -10.944 2.785 1.00 20.00 C ATOM 473 C GLU A 23 -26.384 -11.675 2.467 1.00 20.00 C ATOM 474 O GLU A 23 -26.357 -12.898 2.372 1.00 20.00 O ATOM 475 CB GLU A 23 -28.314 -10.414 1.493 1.00 20.00 C ATOM 476 CG GLU A 23 -29.592 -9.617 1.709 1.00 20.00 C ATOM 477 CD GLU A 23 -30.603 -10.345 2.567 1.00 20.00 C ATOM 478 OE1 GLU A 23 -31.364 -11.173 2.027 1.00 20.00 O ATOM 479 OE2 GLU A 23 -30.648 -10.086 3.789 1.00 20.00 O ATOM 0 H GLU A 23 -27.534 -8.930 3.329 1.00 20.00 H new ATOM 0 HA GLU A 23 -28.384 -11.634 3.248 1.00 20.00 H new ATOM 0 HB2 GLU A 23 -27.589 -9.785 0.977 1.00 20.00 H new ATOM 0 HB3 GLU A 23 -28.531 -11.256 0.836 1.00 20.00 H new ATOM 0 HG2 GLU A 23 -29.345 -8.664 2.177 1.00 20.00 H new ATOM 0 HG3 GLU A 23 -30.040 -9.390 0.742 1.00 20.00 H new ATOM 486 N TRP A 24 -25.307 -10.911 2.326 1.00 20.00 N ATOM 487 CA TRP A 24 -23.993 -11.481 2.072 1.00 20.00 C ATOM 488 C TRP A 24 -23.550 -12.334 3.258 1.00 20.00 C ATOM 489 O TRP A 24 -22.969 -13.405 3.086 1.00 20.00 O ATOM 490 CB TRP A 24 -22.976 -10.367 1.800 1.00 20.00 C ATOM 491 CG TRP A 24 -21.669 -10.868 1.266 1.00 20.00 C ATOM 492 CD1 TRP A 24 -20.565 -11.221 1.988 1.00 20.00 C ATOM 493 CD2 TRP A 24 -21.327 -11.063 -0.111 1.00 20.00 C ATOM 494 NE1 TRP A 24 -19.562 -11.630 1.145 1.00 20.00 N ATOM 495 CE2 TRP A 24 -20.005 -11.543 -0.148 1.00 20.00 C ATOM 496 CE3 TRP A 24 -22.011 -10.883 -1.314 1.00 20.00 C ATOM 497 CZ2 TRP A 24 -19.355 -11.842 -1.342 1.00 20.00 C ATOM 498 CZ3 TRP A 24 -21.365 -11.180 -2.498 1.00 20.00 C ATOM 499 CH2 TRP A 24 -20.050 -11.655 -2.504 1.00 20.00 C ATOM 0 H TRP A 24 -25.320 -9.893 2.384 1.00 20.00 H new ATOM 0 HA TRP A 24 -24.050 -12.119 1.190 1.00 20.00 H new ATOM 0 HB2 TRP A 24 -23.404 -9.661 1.088 1.00 20.00 H new ATOM 0 HB3 TRP A 24 -22.795 -9.817 2.724 1.00 20.00 H new ATOM 0 HD1 TRP A 24 -20.492 -11.184 3.065 1.00 20.00 H new ATOM 0 HE1 TRP A 24 -18.637 -11.947 1.435 1.00 20.00 H new ATOM 0 HE3 TRP A 24 -23.027 -10.518 -1.319 1.00 20.00 H new ATOM 0 HZ2 TRP A 24 -18.339 -12.208 -1.350 1.00 20.00 H new ATOM 0 HZ3 TRP A 24 -21.884 -11.043 -3.435 1.00 20.00 H new ATOM 0 HH2 TRP A 24 -19.573 -11.879 -3.447 1.00 20.00 H new ATOM 510 N LEU A 25 -23.859 -11.860 4.462 1.00 20.00 N ATOM 511 CA LEU A 25 -23.508 -12.567 5.690 1.00 20.00 C ATOM 512 C LEU A 25 -24.300 -13.863 5.821 1.00 20.00 C ATOM 513 O LEU A 25 -23.860 -14.807 6.474 1.00 20.00 O ATOM 514 CB LEU A 25 -23.774 -11.669 6.905 1.00 20.00 C ATOM 515 CG LEU A 25 -23.587 -12.330 8.277 1.00 20.00 C ATOM 516 CD1 LEU A 25 -22.143 -12.758 8.483 1.00 20.00 C ATOM 517 CD2 LEU A 25 -24.029 -11.387 9.388 1.00 20.00 C ATOM 0 H LEU A 25 -24.356 -10.982 4.614 1.00 20.00 H new ATOM 0 HA LEU A 25 -22.448 -12.816 5.648 1.00 20.00 H new ATOM 0 HB2 LEU A 25 -23.113 -10.805 6.846 1.00 20.00 H new ATOM 0 HB3 LEU A 25 -24.795 -11.294 6.839 1.00 20.00 H new ATOM 0 HG LEU A 25 -24.212 -13.223 8.311 1.00 20.00 H new ATOM 0 HD11 LEU A 25 -22.038 -13.224 9.463 1.00 20.00 H new ATOM 0 HD12 LEU A 25 -21.861 -13.473 7.710 1.00 20.00 H new ATOM 0 HD13 LEU A 25 -21.493 -11.885 8.424 1.00 20.00 H new ATOM 0 HD21 LEU A 25 -23.889 -11.872 10.354 1.00 20.00 H new ATOM 0 HD22 LEU A 25 -23.433 -10.475 9.350 1.00 20.00 H new ATOM 0 HD23 LEU A 25 -25.082 -11.137 9.256 1.00 20.00 H new ATOM 529 N ARG A 26 -25.467 -13.902 5.201 1.00 20.00 N ATOM 530 CA ARG A 26 -26.324 -15.072 5.277 1.00 20.00 C ATOM 531 C ARG A 26 -26.014 -16.041 4.139 1.00 20.00 C ATOM 532 O ARG A 26 -25.811 -17.235 4.359 1.00 20.00 O ATOM 533 CB ARG A 26 -27.793 -14.650 5.221 1.00 20.00 C ATOM 534 CG ARG A 26 -28.729 -15.587 5.968 1.00 20.00 C ATOM 535 CD ARG A 26 -28.512 -15.496 7.470 1.00 20.00 C ATOM 536 NE ARG A 26 -28.689 -14.128 7.958 1.00 20.00 N ATOM 537 CZ ARG A 26 -28.400 -13.727 9.196 1.00 20.00 C ATOM 538 NH1 ARG A 26 -27.914 -14.589 10.080 1.00 20.00 N ATOM 539 NH2 ARG A 26 -28.602 -12.461 9.546 1.00 20.00 N ATOM 0 H ARG A 26 -25.842 -13.137 4.640 1.00 20.00 H new ATOM 0 HA ARG A 26 -26.134 -15.579 6.223 1.00 20.00 H new ATOM 0 HB2 ARG A 26 -27.889 -13.647 5.637 1.00 20.00 H new ATOM 0 HB3 ARG A 26 -28.106 -14.594 4.178 1.00 20.00 H new ATOM 0 HG2 ARG A 26 -29.763 -15.337 5.731 1.00 20.00 H new ATOM 0 HG3 ARG A 26 -28.564 -16.612 5.635 1.00 20.00 H new ATOM 0 HD2 ARG A 26 -29.212 -16.158 7.980 1.00 20.00 H new ATOM 0 HD3 ARG A 26 -27.508 -15.843 7.715 1.00 20.00 H new ATOM 0 HE ARG A 26 -29.058 -13.435 7.307 1.00 20.00 H new ATOM 0 HH11 ARG A 26 -27.761 -15.561 9.813 1.00 20.00 H new ATOM 0 HH12 ARG A 26 -27.694 -14.279 11.027 1.00 20.00 H new ATOM 0 HH21 ARG A 26 -28.978 -11.798 8.868 1.00 20.00 H new ATOM 0 HH22 ARG A 26 -28.382 -12.152 10.493 1.00 20.00 H new ATOM 553 N ALA A 27 -25.938 -15.506 2.928 1.00 20.00 N ATOM 554 CA ALA A 27 -25.780 -16.319 1.727 1.00 20.00 C ATOM 555 C ALA A 27 -24.364 -16.856 1.575 1.00 20.00 C ATOM 556 O ALA A 27 -24.093 -17.646 0.672 1.00 20.00 O ATOM 557 CB ALA A 27 -26.168 -15.516 0.500 1.00 20.00 C ATOM 0 H ALA A 27 -25.984 -14.503 2.749 1.00 20.00 H new ATOM 0 HA ALA A 27 -26.443 -17.178 1.827 1.00 20.00 H new ATOM 0 HB1 ALA A 27 -26.047 -16.132 -0.391 1.00 20.00 H new ATOM 0 HB2 ALA A 27 -27.208 -15.202 0.585 1.00 20.00 H new ATOM 0 HB3 ALA A 27 -25.528 -14.637 0.423 1.00 20.00 H new ATOM 563 N LYS A 28 -23.469 -16.441 2.463 1.00 20.00 N ATOM 564 CA LYS A 28 -22.086 -16.907 2.433 1.00 20.00 C ATOM 565 C LYS A 28 -22.007 -18.416 2.658 1.00 20.00 C ATOM 566 O LYS A 28 -20.987 -19.041 2.368 1.00 20.00 O ATOM 567 CB LYS A 28 -21.238 -16.152 3.469 1.00 20.00 C ATOM 568 CG LYS A 28 -21.779 -16.212 4.892 1.00 20.00 C ATOM 569 CD LYS A 28 -21.364 -17.484 5.617 1.00 20.00 C ATOM 570 CE LYS A 28 -21.990 -17.572 7.006 1.00 20.00 C ATOM 571 NZ LYS A 28 -21.804 -16.317 7.783 1.00 20.00 N ATOM 0 H LYS A 28 -23.675 -15.782 3.214 1.00 20.00 H new ATOM 0 HA LYS A 28 -21.681 -16.698 1.443 1.00 20.00 H new ATOM 0 HB2 LYS A 28 -20.228 -16.561 3.460 1.00 20.00 H new ATOM 0 HB3 LYS A 28 -21.162 -15.108 3.166 1.00 20.00 H new ATOM 0 HG2 LYS A 28 -21.423 -15.346 5.450 1.00 20.00 H new ATOM 0 HG3 LYS A 28 -22.867 -16.150 4.867 1.00 20.00 H new ATOM 0 HD2 LYS A 28 -21.661 -18.352 5.028 1.00 20.00 H new ATOM 0 HD3 LYS A 28 -20.278 -17.515 5.705 1.00 20.00 H new ATOM 0 HE2 LYS A 28 -23.055 -17.785 6.911 1.00 20.00 H new ATOM 0 HE3 LYS A 28 -21.546 -18.405 7.551 1.00 20.00 H new ATOM 0 HZ1 LYS A 28 -21.943 -16.512 8.795 1.00 20.00 H new ATOM 0 HZ2 LYS A 28 -20.842 -15.953 7.629 1.00 20.00 H new ATOM 0 HZ3 LYS A 28 -22.497 -15.608 7.468 1.00 20.00 H new ATOM 585 N VAL A 29 -23.083 -18.993 3.181 1.00 20.00 N ATOM 586 CA VAL A 29 -23.167 -20.434 3.344 1.00 20.00 C ATOM 587 C VAL A 29 -23.295 -21.104 1.980 1.00 20.00 C ATOM 588 O VAL A 29 -22.542 -22.023 1.651 1.00 20.00 O ATOM 589 CB VAL A 29 -24.359 -20.841 4.234 1.00 20.00 C ATOM 590 CG1 VAL A 29 -24.433 -22.354 4.377 1.00 20.00 C ATOM 591 CG2 VAL A 29 -24.257 -20.179 5.600 1.00 20.00 C ATOM 0 H VAL A 29 -23.907 -18.483 3.498 1.00 20.00 H new ATOM 0 HA VAL A 29 -22.252 -20.765 3.836 1.00 20.00 H new ATOM 0 HB VAL A 29 -25.276 -20.499 3.754 1.00 20.00 H new ATOM 0 HG11 VAL A 29 -25.281 -22.619 5.009 1.00 20.00 H new ATOM 0 HG12 VAL A 29 -24.558 -22.807 3.393 1.00 20.00 H new ATOM 0 HG13 VAL A 29 -23.513 -22.722 4.832 1.00 20.00 H new ATOM 0 HG21 VAL A 29 -25.107 -20.478 6.214 1.00 20.00 H new ATOM 0 HG22 VAL A 29 -23.332 -20.488 6.086 1.00 20.00 H new ATOM 0 HG23 VAL A 29 -24.259 -19.096 5.480 1.00 20.00 H new ATOM 772 N HIS A 42 -39.979 -20.081 12.238 1.00 20.00 N ATOM 773 CA HIS A 42 -40.784 -18.882 12.459 1.00 20.00 C ATOM 774 C HIS A 42 -41.735 -18.633 11.298 1.00 20.00 C ATOM 775 O HIS A 42 -42.739 -17.949 11.455 1.00 20.00 O ATOM 776 CB HIS A 42 -39.900 -17.650 12.670 1.00 20.00 C ATOM 777 CG HIS A 42 -39.250 -17.585 14.017 1.00 20.00 C ATOM 778 ND1 HIS A 42 -39.440 -16.538 14.892 1.00 20.00 N ATOM 779 CD2 HIS A 42 -38.395 -18.434 14.633 1.00 20.00 C ATOM 780 CE1 HIS A 42 -38.727 -16.745 15.982 1.00 20.00 C ATOM 781 NE2 HIS A 42 -38.084 -17.889 15.851 1.00 20.00 N ATOM 0 HA HIS A 42 -41.369 -19.054 13.362 1.00 20.00 H new ATOM 0 HB2 HIS A 42 -39.125 -17.637 11.904 1.00 20.00 H new ATOM 0 HB3 HIS A 42 -40.504 -16.754 12.527 1.00 20.00 H new ATOM 0 HD2 HIS A 42 -38.026 -19.369 14.237 1.00 20.00 H new ATOM 0 HE1 HIS A 42 -38.678 -16.088 16.838 1.00 20.00 H new ATOM 0 HE2 HIS A 42 -37.458 -18.301 16.543 1.00 20.00 H new ATOM 790 N ASP A 43 -41.432 -19.213 10.145 1.00 20.00 N ATOM 791 CA ASP A 43 -42.222 -18.983 8.933 1.00 20.00 C ATOM 792 C ASP A 43 -43.642 -19.518 9.074 1.00 20.00 C ATOM 793 O ASP A 43 -44.577 -18.979 8.485 1.00 20.00 O ATOM 794 CB ASP A 43 -41.537 -19.610 7.715 1.00 20.00 C ATOM 795 CG ASP A 43 -41.056 -21.023 7.973 1.00 20.00 C ATOM 796 OD1 ASP A 43 -40.011 -21.180 8.642 1.00 20.00 O ATOM 797 OD2 ASP A 43 -41.705 -21.983 7.504 1.00 20.00 O ATOM 0 H ASP A 43 -40.644 -19.848 10.018 1.00 20.00 H new ATOM 0 HA ASP A 43 -42.286 -17.905 8.787 1.00 20.00 H new ATOM 0 HB2 ASP A 43 -42.233 -19.616 6.876 1.00 20.00 H new ATOM 0 HB3 ASP A 43 -40.689 -18.991 7.422 1.00 20.00 H new ATOM 802 N GLU A 44 -43.805 -20.564 9.866 1.00 20.00 N ATOM 803 CA GLU A 44 -45.120 -21.156 10.070 1.00 20.00 C ATOM 804 C GLU A 44 -45.907 -20.388 11.126 1.00 20.00 C ATOM 805 O GLU A 44 -47.132 -20.312 11.067 1.00 20.00 O ATOM 806 CB GLU A 44 -44.989 -22.632 10.452 1.00 20.00 C ATOM 807 CG GLU A 44 -44.433 -23.492 9.324 1.00 20.00 C ATOM 808 CD GLU A 44 -44.309 -24.954 9.695 1.00 20.00 C ATOM 809 OE1 GLU A 44 -45.342 -25.655 9.729 1.00 20.00 O ATOM 810 OE2 GLU A 44 -43.174 -25.417 9.932 1.00 20.00 O ATOM 0 H GLU A 44 -43.049 -21.020 10.377 1.00 20.00 H new ATOM 0 HA GLU A 44 -45.672 -21.092 9.132 1.00 20.00 H new ATOM 0 HB2 GLU A 44 -44.339 -22.720 11.323 1.00 20.00 H new ATOM 0 HB3 GLU A 44 -45.967 -23.014 10.744 1.00 20.00 H new ATOM 0 HG2 GLU A 44 -45.080 -23.399 8.452 1.00 20.00 H new ATOM 0 HG3 GLU A 44 -43.453 -23.112 9.036 1.00 20.00 H new ATOM 817 N VAL A 45 -45.196 -19.796 12.074 1.00 20.00 N ATOM 818 CA VAL A 45 -45.831 -19.020 13.129 1.00 20.00 C ATOM 819 C VAL A 45 -46.159 -17.615 12.637 1.00 20.00 C ATOM 820 O VAL A 45 -47.289 -17.147 12.763 1.00 20.00 O ATOM 821 CB VAL A 45 -44.932 -18.924 14.379 1.00 20.00 C ATOM 822 CG1 VAL A 45 -45.631 -18.156 15.491 1.00 20.00 C ATOM 823 CG2 VAL A 45 -44.529 -20.311 14.853 1.00 20.00 C ATOM 0 H VAL A 45 -44.179 -19.838 12.134 1.00 20.00 H new ATOM 0 HA VAL A 45 -46.752 -19.536 13.401 1.00 20.00 H new ATOM 0 HB VAL A 45 -44.028 -18.378 14.109 1.00 20.00 H new ATOM 0 HG11 VAL A 45 -44.978 -18.101 16.362 1.00 20.00 H new ATOM 0 HG12 VAL A 45 -45.862 -17.148 15.147 1.00 20.00 H new ATOM 0 HG13 VAL A 45 -46.555 -18.668 15.762 1.00 20.00 H new ATOM 0 HG21 VAL A 45 -43.895 -20.224 15.735 1.00 20.00 H new ATOM 0 HG22 VAL A 45 -45.422 -20.884 15.103 1.00 20.00 H new ATOM 0 HG23 VAL A 45 -43.980 -20.821 14.061 1.00 20.00 H new ATOM 833 N GLU A 46 -45.164 -16.963 12.048 1.00 20.00 N ATOM 834 CA GLU A 46 -45.295 -15.587 11.580 1.00 20.00 C ATOM 835 C GLU A 46 -46.418 -15.457 10.558 1.00 20.00 C ATOM 836 O GLU A 46 -47.182 -14.493 10.578 1.00 20.00 O ATOM 837 CB GLU A 46 -43.973 -15.120 10.964 1.00 20.00 C ATOM 838 CG GLU A 46 -43.951 -13.655 10.566 1.00 20.00 C ATOM 839 CD GLU A 46 -42.652 -13.266 9.898 1.00 20.00 C ATOM 840 OE1 GLU A 46 -41.665 -13.003 10.615 1.00 20.00 O ATOM 841 OE2 GLU A 46 -42.613 -13.225 8.648 1.00 20.00 O ATOM 0 H GLU A 46 -44.244 -17.372 11.881 1.00 20.00 H new ATOM 0 HA GLU A 46 -45.541 -14.958 12.436 1.00 20.00 H new ATOM 0 HB2 GLU A 46 -43.169 -15.303 11.677 1.00 20.00 H new ATOM 0 HB3 GLU A 46 -43.762 -15.727 10.083 1.00 20.00 H new ATOM 0 HG2 GLU A 46 -44.781 -13.451 9.890 1.00 20.00 H new ATOM 0 HG3 GLU A 46 -44.102 -13.037 11.451 1.00 20.00 H new ATOM 848 N ARG A 47 -46.528 -16.441 9.677 1.00 20.00 N ATOM 849 CA ARG A 47 -47.533 -16.412 8.621 1.00 20.00 C ATOM 850 C ARG A 47 -48.944 -16.511 9.199 1.00 20.00 C ATOM 851 O ARG A 47 -49.893 -15.975 8.635 1.00 20.00 O ATOM 852 CB ARG A 47 -47.283 -17.549 7.626 1.00 20.00 C ATOM 853 CG ARG A 47 -48.230 -17.560 6.433 1.00 20.00 C ATOM 854 CD ARG A 47 -48.203 -16.239 5.678 1.00 20.00 C ATOM 855 NE ARG A 47 -48.989 -16.299 4.448 1.00 20.00 N ATOM 856 CZ ARG A 47 -49.610 -15.255 3.902 1.00 20.00 C ATOM 857 NH1 ARG A 47 -49.605 -14.076 4.513 1.00 20.00 N ATOM 858 NH2 ARG A 47 -50.259 -15.398 2.753 1.00 20.00 N ATOM 0 H ARG A 47 -45.934 -17.270 9.671 1.00 20.00 H new ATOM 0 HA ARG A 47 -47.451 -15.459 8.099 1.00 20.00 H new ATOM 0 HB2 ARG A 47 -46.259 -17.477 7.261 1.00 20.00 H new ATOM 0 HB3 ARG A 47 -47.368 -18.500 8.151 1.00 20.00 H new ATOM 0 HG2 ARG A 47 -47.955 -18.370 5.758 1.00 20.00 H new ATOM 0 HG3 ARG A 47 -49.245 -17.762 6.776 1.00 20.00 H new ATOM 0 HD2 ARG A 47 -48.591 -15.447 6.318 1.00 20.00 H new ATOM 0 HD3 ARG A 47 -47.172 -15.979 5.438 1.00 20.00 H new ATOM 0 HE ARG A 47 -49.067 -17.200 3.976 1.00 20.00 H new ATOM 0 HH11 ARG A 47 -49.124 -13.966 5.406 1.00 20.00 H new ATOM 0 HH12 ARG A 47 -50.082 -13.280 4.090 1.00 20.00 H new ATOM 0 HH21 ARG A 47 -50.282 -16.306 2.290 1.00 20.00 H new ATOM 0 HH22 ARG A 47 -50.735 -14.599 2.333 1.00 20.00 H new ATOM 872 N ARG A 48 -49.076 -17.189 10.325 1.00 20.00 N ATOM 873 CA ARG A 48 -50.379 -17.370 10.950 1.00 20.00 C ATOM 874 C ARG A 48 -50.675 -16.250 11.941 1.00 20.00 C ATOM 875 O ARG A 48 -51.831 -15.884 12.155 1.00 20.00 O ATOM 876 CB ARG A 48 -50.443 -18.721 11.665 1.00 20.00 C ATOM 877 CG ARG A 48 -50.337 -19.920 10.735 1.00 20.00 C ATOM 878 CD ARG A 48 -50.424 -21.228 11.505 1.00 20.00 C ATOM 879 NE ARG A 48 -51.678 -21.345 12.254 1.00 20.00 N ATOM 880 CZ ARG A 48 -51.797 -22.014 13.401 1.00 20.00 C ATOM 881 NH1 ARG A 48 -50.746 -22.625 13.928 1.00 20.00 N ATOM 882 NH2 ARG A 48 -52.972 -22.076 14.018 1.00 20.00 N ATOM 0 H ARG A 48 -48.301 -17.623 10.826 1.00 20.00 H new ATOM 0 HA ARG A 48 -51.132 -17.342 10.163 1.00 20.00 H new ATOM 0 HB2 ARG A 48 -49.638 -18.771 12.398 1.00 20.00 H new ATOM 0 HB3 ARG A 48 -51.381 -18.784 12.217 1.00 20.00 H new ATOM 0 HG2 ARG A 48 -51.135 -19.879 9.993 1.00 20.00 H new ATOM 0 HG3 ARG A 48 -49.393 -19.878 10.191 1.00 20.00 H new ATOM 0 HD2 ARG A 48 -50.338 -22.063 10.810 1.00 20.00 H new ATOM 0 HD3 ARG A 48 -49.583 -21.299 12.194 1.00 20.00 H new ATOM 0 HE ARG A 48 -52.508 -20.888 11.876 1.00 20.00 H new ATOM 0 HH11 ARG A 48 -49.843 -22.584 13.456 1.00 20.00 H new ATOM 0 HH12 ARG A 48 -50.840 -23.136 14.806 1.00 20.00 H new ATOM 0 HH21 ARG A 48 -53.785 -21.611 13.614 1.00 20.00 H new ATOM 0 HH22 ARG A 48 -53.061 -22.588 14.895 1.00 20.00 H new ATOM 896 N MET A 49 -49.625 -15.710 12.539 1.00 20.00 N ATOM 897 CA MET A 49 -49.769 -14.747 13.624 1.00 20.00 C ATOM 898 C MET A 49 -49.823 -13.307 13.117 1.00 20.00 C ATOM 899 O MET A 49 -50.704 -12.538 13.507 1.00 20.00 O ATOM 900 CB MET A 49 -48.600 -14.899 14.599 1.00 20.00 C ATOM 901 CG MET A 49 -48.828 -14.224 15.938 1.00 20.00 C ATOM 902 SD MET A 49 -50.148 -15.002 16.890 1.00 20.00 S ATOM 903 CE MET A 49 -49.466 -16.640 17.148 1.00 20.00 C ATOM 0 H MET A 49 -48.659 -15.922 12.291 1.00 20.00 H new ATOM 0 HA MET A 49 -50.714 -14.956 14.125 1.00 20.00 H new ATOM 0 HB2 MET A 49 -48.413 -15.960 14.765 1.00 20.00 H new ATOM 0 HB3 MET A 49 -47.702 -14.484 14.142 1.00 20.00 H new ATOM 0 HG2 MET A 49 -47.904 -14.250 16.516 1.00 20.00 H new ATOM 0 HG3 MET A 49 -49.073 -13.174 15.775 1.00 20.00 H new ATOM 0 HE1 MET A 49 -49.981 -17.122 17.979 1.00 20.00 H new ATOM 0 HE2 MET A 49 -49.598 -17.236 16.245 1.00 20.00 H new ATOM 0 HE3 MET A 49 -48.403 -16.560 17.377 1.00 20.00 H new ATOM 913 N ALA A 50 -48.889 -12.955 12.236 1.00 20.00 N ATOM 914 CA ALA A 50 -48.676 -11.563 11.844 1.00 20.00 C ATOM 915 C ALA A 50 -49.917 -10.922 11.233 1.00 20.00 C ATOM 916 O ALA A 50 -50.462 -9.977 11.798 1.00 20.00 O ATOM 917 CB ALA A 50 -47.507 -11.458 10.881 1.00 20.00 C ATOM 0 H ALA A 50 -48.264 -13.618 11.778 1.00 20.00 H new ATOM 0 HA ALA A 50 -48.450 -11.012 12.757 1.00 20.00 H new ATOM 0 HB1 ALA A 50 -47.361 -10.415 10.598 1.00 20.00 H new ATOM 0 HB2 ALA A 50 -46.604 -11.833 11.363 1.00 20.00 H new ATOM 0 HB3 ALA A 50 -47.716 -12.050 9.990 1.00 20.00 H new ATOM 923 N GLU A 51 -50.364 -11.435 10.091 1.00 20.00 N ATOM 924 CA GLU A 51 -51.487 -10.837 9.368 1.00 20.00 C ATOM 925 C GLU A 51 -52.753 -10.795 10.221 1.00 20.00 C ATOM 926 O GLU A 51 -53.570 -9.877 10.096 1.00 20.00 O ATOM 927 CB GLU A 51 -51.765 -11.593 8.066 1.00 20.00 C ATOM 928 CG GLU A 51 -50.768 -11.307 6.947 1.00 20.00 C ATOM 929 CD GLU A 51 -49.383 -11.860 7.212 1.00 20.00 C ATOM 930 OE1 GLU A 51 -49.191 -13.087 7.066 1.00 20.00 O ATOM 931 OE2 GLU A 51 -48.476 -11.072 7.546 1.00 20.00 O ATOM 0 H GLU A 51 -49.968 -12.262 9.645 1.00 20.00 H new ATOM 0 HA GLU A 51 -51.202 -9.812 9.131 1.00 20.00 H new ATOM 0 HB2 GLU A 51 -51.763 -12.663 8.274 1.00 20.00 H new ATOM 0 HB3 GLU A 51 -52.766 -11.338 7.718 1.00 20.00 H new ATOM 0 HG2 GLU A 51 -51.147 -11.731 6.017 1.00 20.00 H new ATOM 0 HG3 GLU A 51 -50.698 -10.229 6.801 1.00 20.00 H new ATOM 938 N ARG A 52 -52.904 -11.777 11.100 1.00 20.00 N ATOM 939 CA ARG A 52 -54.065 -11.845 11.972 1.00 20.00 C ATOM 940 C ARG A 52 -54.034 -10.717 13.001 1.00 20.00 C ATOM 941 O ARG A 52 -55.058 -10.093 13.288 1.00 20.00 O ATOM 942 CB ARG A 52 -54.125 -13.207 12.673 1.00 20.00 C ATOM 943 CG ARG A 52 -55.315 -13.358 13.604 1.00 20.00 C ATOM 944 CD ARG A 52 -55.375 -14.743 14.225 1.00 20.00 C ATOM 945 NE ARG A 52 -54.229 -15.016 15.089 1.00 20.00 N ATOM 946 CZ ARG A 52 -53.934 -16.223 15.569 1.00 20.00 C ATOM 947 NH1 ARG A 52 -54.683 -17.272 15.251 1.00 20.00 N ATOM 948 NH2 ARG A 52 -52.889 -16.381 16.369 1.00 20.00 N ATOM 0 H ARG A 52 -52.236 -12.537 11.227 1.00 20.00 H new ATOM 0 HA ARG A 52 -54.961 -11.727 11.362 1.00 20.00 H new ATOM 0 HB2 ARG A 52 -54.162 -13.993 11.919 1.00 20.00 H new ATOM 0 HB3 ARG A 52 -53.207 -13.354 13.243 1.00 20.00 H new ATOM 0 HG2 ARG A 52 -55.256 -12.608 14.393 1.00 20.00 H new ATOM 0 HG3 ARG A 52 -56.235 -13.168 13.051 1.00 20.00 H new ATOM 0 HD2 ARG A 52 -56.294 -14.839 14.803 1.00 20.00 H new ATOM 0 HD3 ARG A 52 -55.417 -15.492 13.434 1.00 20.00 H new ATOM 0 HE ARG A 52 -53.620 -14.237 15.339 1.00 20.00 H new ATOM 0 HH11 ARG A 52 -55.489 -17.156 14.636 1.00 20.00 H new ATOM 0 HH12 ARG A 52 -54.453 -18.194 15.621 1.00 20.00 H new ATOM 0 HH21 ARG A 52 -52.311 -15.578 16.617 1.00 20.00 H new ATOM 0 HH22 ARG A 52 -52.663 -17.305 16.737 1.00 20.00 H new ATOM 962 N PHE A 53 -52.854 -10.450 13.547 1.00 20.00 N ATOM 963 CA PHE A 53 -52.689 -9.377 14.516 1.00 20.00 C ATOM 964 C PHE A 53 -52.661 -8.026 13.811 1.00 20.00 C ATOM 965 O PHE A 53 -53.152 -7.026 14.337 1.00 20.00 O ATOM 966 CB PHE A 53 -51.405 -9.580 15.327 1.00 20.00 C ATOM 967 CG PHE A 53 -51.176 -8.515 16.365 1.00 20.00 C ATOM 968 CD1 PHE A 53 -52.106 -8.294 17.370 1.00 20.00 C ATOM 969 CD2 PHE A 53 -50.033 -7.733 16.334 1.00 20.00 C ATOM 970 CE1 PHE A 53 -51.900 -7.315 18.321 1.00 20.00 C ATOM 971 CE2 PHE A 53 -49.821 -6.752 17.284 1.00 20.00 C ATOM 972 CZ PHE A 53 -50.756 -6.543 18.278 1.00 20.00 C ATOM 0 H PHE A 53 -51.998 -10.962 13.334 1.00 20.00 H new ATOM 0 HA PHE A 53 -53.537 -9.396 15.200 1.00 20.00 H new ATOM 0 HB2 PHE A 53 -51.445 -10.552 15.818 1.00 20.00 H new ATOM 0 HB3 PHE A 53 -50.554 -9.601 14.646 1.00 20.00 H new ATOM 0 HD1 PHE A 53 -53.002 -8.895 17.409 1.00 20.00 H new ATOM 0 HD2 PHE A 53 -49.299 -7.892 15.558 1.00 20.00 H new ATOM 0 HE1 PHE A 53 -52.633 -7.153 19.098 1.00 20.00 H new ATOM 0 HE2 PHE A 53 -48.925 -6.150 17.249 1.00 20.00 H new ATOM 0 HZ PHE A 53 -50.593 -5.777 19.021 1.00 20.00 H new ATOM 982 N ALA A 54 -52.096 -8.010 12.610 1.00 20.00 N ATOM 983 CA ALA A 54 -51.999 -6.794 11.813 1.00 20.00 C ATOM 984 C ALA A 54 -53.381 -6.245 11.490 1.00 20.00 C ATOM 985 O ALA A 54 -53.566 -5.038 11.368 1.00 20.00 O ATOM 986 CB ALA A 54 -51.221 -7.058 10.536 1.00 20.00 C ATOM 0 H ALA A 54 -51.694 -8.834 12.163 1.00 20.00 H new ATOM 0 HA ALA A 54 -51.465 -6.046 12.398 1.00 20.00 H new ATOM 0 HB1 ALA A 54 -51.158 -6.140 9.952 1.00 20.00 H new ATOM 0 HB2 ALA A 54 -50.216 -7.399 10.786 1.00 20.00 H new ATOM 0 HB3 ALA A 54 -51.730 -7.825 9.952 1.00 20.00 H new ATOM 992 N LYS A 55 -54.352 -7.142 11.366 1.00 20.00 N ATOM 993 CA LYS A 55 -55.735 -6.754 11.122 1.00 20.00 C ATOM 994 C LYS A 55 -56.261 -5.886 12.267 1.00 20.00 C ATOM 995 O LYS A 55 -57.072 -4.984 12.059 1.00 20.00 O ATOM 996 CB LYS A 55 -56.609 -8.001 10.957 1.00 20.00 C ATOM 997 CG LYS A 55 -58.090 -7.703 10.776 1.00 20.00 C ATOM 998 CD LYS A 55 -58.882 -8.969 10.516 1.00 20.00 C ATOM 999 CE LYS A 55 -60.370 -8.681 10.398 1.00 20.00 C ATOM 1000 NZ LYS A 55 -60.965 -8.267 11.696 1.00 20.00 N ATOM 0 H LYS A 55 -54.205 -8.149 11.431 1.00 20.00 H new ATOM 0 HA LYS A 55 -55.775 -6.170 10.202 1.00 20.00 H new ATOM 0 HB2 LYS A 55 -56.256 -8.568 10.096 1.00 20.00 H new ATOM 0 HB3 LYS A 55 -56.482 -8.639 11.832 1.00 20.00 H new ATOM 0 HG2 LYS A 55 -58.475 -7.208 11.668 1.00 20.00 H new ATOM 0 HG3 LYS A 55 -58.224 -7.011 9.945 1.00 20.00 H new ATOM 0 HD2 LYS A 55 -58.528 -9.439 9.599 1.00 20.00 H new ATOM 0 HD3 LYS A 55 -58.711 -9.679 11.325 1.00 20.00 H new ATOM 0 HE2 LYS A 55 -60.529 -7.895 9.660 1.00 20.00 H new ATOM 0 HE3 LYS A 55 -60.883 -9.570 10.032 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 -62.000 -8.229 11.607 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 -60.706 -8.955 12.432 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 -60.605 -7.327 11.959 1.00 20.00 H new ATOM 1014 N MET A 56 -55.759 -6.143 13.466 1.00 20.00 N ATOM 1015 CA MET A 56 -56.178 -5.403 14.653 1.00 20.00 C ATOM 1016 C MET A 56 -55.486 -4.045 14.708 1.00 20.00 C ATOM 1017 O MET A 56 -55.891 -3.152 15.456 1.00 20.00 O ATOM 1018 CB MET A 56 -55.852 -6.204 15.918 1.00 20.00 C ATOM 1019 CG MET A 56 -56.529 -7.567 15.980 1.00 20.00 C ATOM 1020 SD MET A 56 -55.910 -8.594 17.329 1.00 20.00 S ATOM 1021 CE MET A 56 -56.315 -7.576 18.747 1.00 20.00 C ATOM 0 H MET A 56 -55.058 -6.861 13.646 1.00 20.00 H new ATOM 0 HA MET A 56 -57.255 -5.246 14.598 1.00 20.00 H new ATOM 0 HB2 MET A 56 -54.773 -6.343 15.980 1.00 20.00 H new ATOM 0 HB3 MET A 56 -56.149 -5.622 16.791 1.00 20.00 H new ATOM 0 HG2 MET A 56 -57.604 -7.429 16.098 1.00 20.00 H new ATOM 0 HG3 MET A 56 -56.377 -8.087 15.034 1.00 20.00 H new ATOM 0 HE1 MET A 56 -56.227 -8.169 19.658 1.00 20.00 H new ATOM 0 HE2 MET A 56 -55.628 -6.731 18.796 1.00 20.00 H new ATOM 0 HE3 MET A 56 -57.337 -7.208 18.651 1.00 20.00 H new ATOM 1031 N ARG A 57 -54.443 -3.897 13.902 1.00 20.00 N ATOM 1032 CA ARG A 57 -53.660 -2.668 13.865 1.00 20.00 C ATOM 1033 C ARG A 57 -53.900 -1.920 12.558 1.00 20.00 C ATOM 1034 O ARG A 57 -53.216 -0.941 12.263 1.00 20.00 O ATOM 1035 CB ARG A 57 -52.166 -2.990 13.999 1.00 20.00 C ATOM 1036 CG ARG A 57 -51.800 -3.729 15.275 1.00 20.00 C ATOM 1037 CD ARG A 57 -51.822 -2.809 16.484 1.00 20.00 C ATOM 1038 NE ARG A 57 -50.764 -1.802 16.423 1.00 20.00 N ATOM 1039 CZ ARG A 57 -50.731 -0.706 17.179 1.00 20.00 C ATOM 1040 NH1 ARG A 57 -51.711 -0.458 18.037 1.00 20.00 N ATOM 1041 NH2 ARG A 57 -49.714 0.139 17.075 1.00 20.00 N ATOM 0 H ARG A 57 -54.117 -4.619 13.260 1.00 20.00 H new ATOM 0 HA ARG A 57 -53.973 -2.038 14.698 1.00 20.00 H new ATOM 0 HB2 ARG A 57 -51.857 -3.590 13.143 1.00 20.00 H new ATOM 0 HB3 ARG A 57 -51.600 -2.059 13.956 1.00 20.00 H new ATOM 0 HG2 ARG A 57 -52.497 -4.552 15.431 1.00 20.00 H new ATOM 0 HG3 ARG A 57 -50.808 -4.168 15.170 1.00 20.00 H new ATOM 0 HD2 ARG A 57 -52.791 -2.314 16.546 1.00 20.00 H new ATOM 0 HD3 ARG A 57 -51.708 -3.401 17.392 1.00 20.00 H new ATOM 0 HE ARG A 57 -50.003 -1.948 15.760 1.00 20.00 H new ATOM 0 HH11 ARG A 57 -52.493 -1.108 18.120 1.00 20.00 H new ATOM 0 HH12 ARG A 57 -51.683 0.382 18.615 1.00 20.00 H new ATOM 0 HH21 ARG A 57 -48.958 -0.051 16.417 1.00 20.00 H new ATOM 0 HH22 ARG A 57 -49.687 0.979 17.653 1.00 20.00 H new