USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=5 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= -0.142 X(o=-0.14,f=-0.26) USER MOD Single : A 19 ASN : amide:sc= -1.6 K(o=-1.6,f=-2.6!) USER MOD Single : A 20 SER OG : rot 180:sc=-0.00371 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 1.17 K(o=1.2,f=-0.023) USER MOD Single : A 28 LYS NZ :NH3+ -149:sc= -0.843 (180deg=-2.3!) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 MET CE :methyl 175:sc= 0 (180deg=-0.0218) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl 142:sc= -1.3 (180deg=-1.71) USER MOD ----------------------------------------------------------------- ATOM 364 N GLU A 16 -30.894 0.784 1.694 1.00 20.00 N ATOM 365 CA GLU A 16 -31.119 -0.649 1.826 1.00 20.00 C ATOM 366 C GLU A 16 -29.880 -1.437 1.375 1.00 20.00 C ATOM 367 O GLU A 16 -29.766 -2.637 1.625 1.00 20.00 O ATOM 368 CB GLU A 16 -32.346 -1.049 1.005 1.00 20.00 C ATOM 369 CG GLU A 16 -32.827 -2.470 1.246 1.00 20.00 C ATOM 370 CD GLU A 16 -34.046 -2.818 0.419 1.00 20.00 C ATOM 371 OE1 GLU A 16 -35.170 -2.448 0.818 1.00 20.00 O ATOM 372 OE2 GLU A 16 -33.888 -3.473 -0.633 1.00 20.00 O ATOM 0 HA GLU A 16 -31.300 -0.887 2.874 1.00 20.00 H new ATOM 0 HB2 GLU A 16 -33.160 -0.360 1.231 1.00 20.00 H new ATOM 0 HB3 GLU A 16 -32.114 -0.932 -0.053 1.00 20.00 H new ATOM 0 HG2 GLU A 16 -32.022 -3.167 1.012 1.00 20.00 H new ATOM 0 HG3 GLU A 16 -33.061 -2.596 2.303 1.00 20.00 H new ATOM 379 N GLN A 17 -28.952 -0.741 0.723 1.00 20.00 N ATOM 380 CA GLN A 17 -27.677 -1.324 0.308 1.00 20.00 C ATOM 381 C GLN A 17 -26.910 -1.802 1.542 1.00 20.00 C ATOM 382 O GLN A 17 -26.268 -2.848 1.532 1.00 20.00 O ATOM 383 CB GLN A 17 -26.852 -0.272 -0.450 1.00 20.00 C ATOM 384 CG GLN A 17 -25.857 -0.816 -1.477 1.00 20.00 C ATOM 385 CD GLN A 17 -24.764 -1.689 -0.883 1.00 20.00 C ATOM 386 OE1 GLN A 17 -23.737 -1.188 -0.419 1.00 20.00 O ATOM 387 NE2 GLN A 17 -24.953 -2.998 -0.935 1.00 20.00 N ATOM 0 H GLN A 17 -29.061 0.240 0.468 1.00 20.00 H new ATOM 0 HA GLN A 17 -27.860 -2.173 -0.350 1.00 20.00 H new ATOM 0 HB2 GLN A 17 -27.540 0.402 -0.961 1.00 20.00 H new ATOM 0 HB3 GLN A 17 -26.303 0.325 0.278 1.00 20.00 H new ATOM 0 HG2 GLN A 17 -26.402 -1.393 -2.224 1.00 20.00 H new ATOM 0 HG3 GLN A 17 -25.394 0.022 -1.998 1.00 20.00 H new ATOM 0 HE21 GLN A 17 -25.817 -3.373 -1.327 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -24.235 -3.631 -0.584 1.00 20.00 H new ATOM 396 N GLU A 18 -27.010 -1.043 2.623 1.00 20.00 N ATOM 397 CA GLU A 18 -26.309 -1.377 3.856 1.00 20.00 C ATOM 398 C GLU A 18 -26.985 -2.552 4.545 1.00 20.00 C ATOM 399 O GLU A 18 -26.412 -3.196 5.425 1.00 20.00 O ATOM 400 CB GLU A 18 -26.273 -0.170 4.790 1.00 20.00 C ATOM 401 CG GLU A 18 -25.723 1.085 4.136 1.00 20.00 C ATOM 402 CD GLU A 18 -25.562 2.221 5.114 1.00 20.00 C ATOM 403 OE1 GLU A 18 -26.586 2.786 5.552 1.00 20.00 O ATOM 404 OE2 GLU A 18 -24.409 2.556 5.454 1.00 20.00 O ATOM 0 H GLU A 18 -27.569 -0.192 2.672 1.00 20.00 H new ATOM 0 HA GLU A 18 -25.285 -1.657 3.608 1.00 20.00 H new ATOM 0 HB2 GLU A 18 -27.282 0.030 5.151 1.00 20.00 H new ATOM 0 HB3 GLU A 18 -25.665 -0.413 5.661 1.00 20.00 H new ATOM 0 HG2 GLU A 18 -24.758 0.861 3.682 1.00 20.00 H new ATOM 0 HG3 GLU A 18 -26.390 1.394 3.331 1.00 20.00 H new ATOM 411 N ASN A 19 -28.207 -2.829 4.128 1.00 20.00 N ATOM 412 CA ASN A 19 -28.953 -3.965 4.637 1.00 20.00 C ATOM 413 C ASN A 19 -28.592 -5.209 3.836 1.00 20.00 C ATOM 414 O ASN A 19 -28.817 -6.332 4.273 1.00 20.00 O ATOM 415 CB ASN A 19 -30.463 -3.710 4.553 1.00 20.00 C ATOM 416 CG ASN A 19 -30.898 -2.433 5.255 1.00 20.00 C ATOM 417 OD1 ASN A 19 -31.850 -1.778 4.835 1.00 20.00 O ATOM 418 ND2 ASN A 19 -30.217 -2.070 6.331 1.00 20.00 N ATOM 0 H ASN A 19 -28.708 -2.277 3.432 1.00 20.00 H new ATOM 0 HA ASN A 19 -28.690 -4.114 5.684 1.00 20.00 H new ATOM 0 HB2 ASN A 19 -30.758 -3.659 3.505 1.00 20.00 H new ATOM 0 HB3 ASN A 19 -30.992 -4.556 4.992 1.00 20.00 H new ATOM 0 HD21 ASN A 19 -30.477 -1.224 6.838 1.00 20.00 H new ATOM 0 HD22 ASN A 19 -29.432 -2.636 6.653 1.00 20.00 H new ATOM 425 N SER A 20 -27.993 -4.993 2.665 1.00 20.00 N ATOM 426 CA SER A 20 -27.610 -6.091 1.784 1.00 20.00 C ATOM 427 C SER A 20 -26.518 -6.949 2.416 1.00 20.00 C ATOM 428 O SER A 20 -26.323 -8.097 2.029 1.00 20.00 O ATOM 429 CB SER A 20 -27.144 -5.552 0.431 1.00 20.00 C ATOM 430 OG SER A 20 -28.128 -4.707 -0.143 1.00 20.00 O ATOM 0 H SER A 20 -27.763 -4.066 2.306 1.00 20.00 H new ATOM 0 HA SER A 20 -28.487 -6.719 1.630 1.00 20.00 H new ATOM 0 HB2 SER A 20 -26.213 -5.000 0.556 1.00 20.00 H new ATOM 0 HB3 SER A 20 -26.934 -6.382 -0.243 1.00 20.00 H new ATOM 0 HG SER A 20 -27.808 -4.372 -1.007 1.00 20.00 H new ATOM 436 N TYR A 21 -25.818 -6.395 3.400 1.00 20.00 N ATOM 437 CA TYR A 21 -24.814 -7.155 4.134 1.00 20.00 C ATOM 438 C TYR A 21 -25.481 -8.299 4.894 1.00 20.00 C ATOM 439 O TYR A 21 -24.875 -9.341 5.135 1.00 20.00 O ATOM 440 CB TYR A 21 -24.046 -6.251 5.105 1.00 20.00 C ATOM 441 CG TYR A 21 -23.210 -5.183 4.428 1.00 20.00 C ATOM 442 CD1 TYR A 21 -21.946 -5.473 3.924 1.00 20.00 C ATOM 443 CD2 TYR A 21 -23.679 -3.881 4.299 1.00 20.00 C ATOM 444 CE1 TYR A 21 -21.181 -4.498 3.312 1.00 20.00 C ATOM 445 CE2 TYR A 21 -22.920 -2.903 3.690 1.00 20.00 C ATOM 446 CZ TYR A 21 -21.673 -3.214 3.199 1.00 20.00 C ATOM 447 OH TYR A 21 -20.917 -2.235 2.595 1.00 20.00 O ATOM 0 H TYR A 21 -25.927 -5.428 3.706 1.00 20.00 H new ATOM 0 HA TYR A 21 -24.102 -7.567 3.419 1.00 20.00 H new ATOM 0 HB2 TYR A 21 -24.758 -5.769 5.776 1.00 20.00 H new ATOM 0 HB3 TYR A 21 -23.395 -6.870 5.722 1.00 20.00 H new ATOM 0 HD1 TYR A 21 -21.556 -6.476 4.012 1.00 20.00 H new ATOM 0 HD2 TYR A 21 -24.657 -3.630 4.683 1.00 20.00 H new ATOM 0 HE1 TYR A 21 -20.203 -4.740 2.924 1.00 20.00 H new ATOM 0 HE2 TYR A 21 -23.303 -1.897 3.599 1.00 20.00 H new ATOM 0 HH TYR A 21 -21.413 -1.390 2.598 1.00 20.00 H new ATOM 457 N ASN A 22 -26.746 -8.097 5.250 1.00 20.00 N ATOM 458 CA ASN A 22 -27.539 -9.132 5.904 1.00 20.00 C ATOM 459 C ASN A 22 -27.919 -10.206 4.897 1.00 20.00 C ATOM 460 O ASN A 22 -27.993 -11.390 5.222 1.00 20.00 O ATOM 461 CB ASN A 22 -28.801 -8.523 6.525 1.00 20.00 C ATOM 462 CG ASN A 22 -29.742 -9.568 7.098 1.00 20.00 C ATOM 463 OD1 ASN A 22 -29.607 -9.975 8.252 1.00 20.00 O ATOM 464 ND2 ASN A 22 -30.714 -9.998 6.306 1.00 20.00 N ATOM 0 H ASN A 22 -27.246 -7.221 5.095 1.00 20.00 H new ATOM 0 HA ASN A 22 -26.943 -9.583 6.698 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -28.513 -7.829 7.315 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -29.328 -7.943 5.768 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -31.382 -10.689 6.647 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -30.794 -9.638 5.355 1.00 20.00 H new ATOM 471 N GLU A 23 -28.138 -9.780 3.663 1.00 20.00 N ATOM 472 CA GLU A 23 -28.502 -10.694 2.595 1.00 20.00 C ATOM 473 C GLU A 23 -27.298 -11.552 2.220 1.00 20.00 C ATOM 474 O GLU A 23 -27.404 -12.771 2.080 1.00 20.00 O ATOM 475 CB GLU A 23 -29.013 -9.919 1.374 1.00 20.00 C ATOM 476 CG GLU A 23 -30.139 -8.939 1.688 1.00 20.00 C ATOM 477 CD GLU A 23 -31.263 -9.566 2.485 1.00 20.00 C ATOM 478 OE1 GLU A 23 -32.074 -10.312 1.898 1.00 20.00 O ATOM 479 OE2 GLU A 23 -31.337 -9.323 3.708 1.00 20.00 O ATOM 0 H GLU A 23 -28.069 -8.803 3.377 1.00 20.00 H new ATOM 0 HA GLU A 23 -29.305 -11.344 2.943 1.00 20.00 H new ATOM 0 HB2 GLU A 23 -28.182 -9.371 0.930 1.00 20.00 H new ATOM 0 HB3 GLU A 23 -29.362 -10.630 0.625 1.00 20.00 H new ATOM 0 HG2 GLU A 23 -29.733 -8.094 2.245 1.00 20.00 H new ATOM 0 HG3 GLU A 23 -30.540 -8.543 0.755 1.00 20.00 H new ATOM 486 N TRP A 24 -26.144 -10.904 2.103 1.00 20.00 N ATOM 487 CA TRP A 24 -24.899 -11.589 1.773 1.00 20.00 C ATOM 488 C TRP A 24 -24.463 -12.516 2.906 1.00 20.00 C ATOM 489 O TRP A 24 -23.631 -13.399 2.708 1.00 20.00 O ATOM 490 CB TRP A 24 -23.792 -10.580 1.456 1.00 20.00 C ATOM 491 CG TRP A 24 -24.113 -9.691 0.291 1.00 20.00 C ATOM 492 CD1 TRP A 24 -24.871 -10.010 -0.801 1.00 20.00 C ATOM 493 CD2 TRP A 24 -23.678 -8.341 0.096 1.00 20.00 C ATOM 494 NE1 TRP A 24 -24.940 -8.939 -1.657 1.00 20.00 N ATOM 495 CE2 TRP A 24 -24.216 -7.904 -1.131 1.00 20.00 C ATOM 496 CE3 TRP A 24 -22.892 -7.458 0.840 1.00 20.00 C ATOM 497 CZ2 TRP A 24 -23.989 -6.625 -1.627 1.00 20.00 C ATOM 498 CZ3 TRP A 24 -22.667 -6.188 0.343 1.00 20.00 C ATOM 499 CH2 TRP A 24 -23.215 -5.782 -0.879 1.00 20.00 C ATOM 0 H TRP A 24 -26.045 -9.897 2.233 1.00 20.00 H new ATOM 0 HA TRP A 24 -25.080 -12.197 0.886 1.00 20.00 H new ATOM 0 HB2 TRP A 24 -23.610 -9.963 2.336 1.00 20.00 H new ATOM 0 HB3 TRP A 24 -22.868 -11.119 1.249 1.00 20.00 H new ATOM 0 HD1 TRP A 24 -25.346 -10.966 -0.966 1.00 20.00 H new ATOM 0 HE1 TRP A 24 -25.448 -8.918 -2.541 1.00 20.00 H new ATOM 0 HE3 TRP A 24 -22.468 -7.762 1.786 1.00 20.00 H new ATOM 0 HZ2 TRP A 24 -24.409 -6.309 -2.570 1.00 20.00 H new ATOM 0 HZ3 TRP A 24 -22.058 -5.497 0.907 1.00 20.00 H new ATOM 0 HH2 TRP A 24 -23.023 -4.782 -1.239 1.00 20.00 H new ATOM 510 N LEU A 25 -25.017 -12.302 4.096 1.00 20.00 N ATOM 511 CA LEU A 25 -24.703 -13.134 5.252 1.00 20.00 C ATOM 512 C LEU A 25 -25.019 -14.597 4.953 1.00 20.00 C ATOM 513 O LEU A 25 -24.235 -15.486 5.286 1.00 20.00 O ATOM 514 CB LEU A 25 -25.477 -12.646 6.488 1.00 20.00 C ATOM 515 CG LEU A 25 -25.041 -13.238 7.838 1.00 20.00 C ATOM 516 CD1 LEU A 25 -25.490 -12.337 8.975 1.00 20.00 C ATOM 517 CD2 LEU A 25 -25.612 -14.636 8.040 1.00 20.00 C ATOM 0 H LEU A 25 -25.688 -11.557 4.285 1.00 20.00 H new ATOM 0 HA LEU A 25 -23.637 -13.053 5.465 1.00 20.00 H new ATOM 0 HB2 LEU A 25 -25.385 -11.561 6.544 1.00 20.00 H new ATOM 0 HB3 LEU A 25 -26.534 -12.869 6.341 1.00 20.00 H new ATOM 0 HG LEU A 25 -23.953 -13.307 7.834 1.00 20.00 H new ATOM 0 HD11 LEU A 25 -25.175 -12.767 9.926 1.00 20.00 H new ATOM 0 HD12 LEU A 25 -25.041 -11.351 8.857 1.00 20.00 H new ATOM 0 HD13 LEU A 25 -26.576 -12.246 8.960 1.00 20.00 H new ATOM 0 HD21 LEU A 25 -25.285 -15.027 9.004 1.00 20.00 H new ATOM 0 HD22 LEU A 25 -26.701 -14.591 8.017 1.00 20.00 H new ATOM 0 HD23 LEU A 25 -25.259 -15.292 7.244 1.00 20.00 H new ATOM 529 N ARG A 26 -26.149 -14.847 4.300 1.00 20.00 N ATOM 530 CA ARG A 26 -26.527 -16.215 3.957 1.00 20.00 C ATOM 531 C ARG A 26 -25.582 -16.758 2.896 1.00 20.00 C ATOM 532 O ARG A 26 -25.305 -17.954 2.839 1.00 20.00 O ATOM 533 CB ARG A 26 -27.970 -16.304 3.446 1.00 20.00 C ATOM 534 CG ARG A 26 -29.030 -15.792 4.413 1.00 20.00 C ATOM 535 CD ARG A 26 -29.284 -14.305 4.227 1.00 20.00 C ATOM 536 NE ARG A 26 -30.423 -13.832 5.010 1.00 20.00 N ATOM 537 CZ ARG A 26 -31.354 -13.003 4.542 1.00 20.00 C ATOM 538 NH1 ARG A 26 -31.305 -12.585 3.282 1.00 20.00 N ATOM 539 NH2 ARG A 26 -32.342 -12.604 5.331 1.00 20.00 N ATOM 0 H ARG A 26 -26.812 -14.132 4.001 1.00 20.00 H new ATOM 0 HA ARG A 26 -26.457 -16.811 4.867 1.00 20.00 H new ATOM 0 HB2 ARG A 26 -28.045 -15.740 2.516 1.00 20.00 H new ATOM 0 HB3 ARG A 26 -28.191 -17.344 3.206 1.00 20.00 H new ATOM 0 HG2 ARG A 26 -29.959 -16.342 4.261 1.00 20.00 H new ATOM 0 HG3 ARG A 26 -28.711 -15.982 5.438 1.00 20.00 H new ATOM 0 HD2 ARG A 26 -28.392 -13.748 4.515 1.00 20.00 H new ATOM 0 HD3 ARG A 26 -29.462 -14.099 3.172 1.00 20.00 H new ATOM 0 HE ARG A 26 -30.510 -14.156 5.973 1.00 20.00 H new ATOM 0 HH11 ARG A 26 -30.552 -12.899 2.669 1.00 20.00 H new ATOM 0 HH12 ARG A 26 -32.020 -11.950 2.927 1.00 20.00 H new ATOM 0 HH21 ARG A 26 -32.388 -12.932 6.296 1.00 20.00 H new ATOM 0 HH22 ARG A 26 -33.056 -11.969 4.973 1.00 20.00 H new ATOM 553 N ALA A 27 -25.056 -15.853 2.085 1.00 20.00 N ATOM 554 CA ALA A 27 -24.152 -16.212 1.004 1.00 20.00 C ATOM 555 C ALA A 27 -22.747 -16.495 1.526 1.00 20.00 C ATOM 556 O ALA A 27 -21.842 -16.805 0.755 1.00 20.00 O ATOM 557 CB ALA A 27 -24.119 -15.106 -0.038 1.00 20.00 C ATOM 0 H ALA A 27 -25.243 -14.853 2.157 1.00 20.00 H new ATOM 0 HA ALA A 27 -24.524 -17.126 0.541 1.00 20.00 H new ATOM 0 HB1 ALA A 27 -23.439 -15.385 -0.843 1.00 20.00 H new ATOM 0 HB2 ALA A 27 -25.120 -14.958 -0.443 1.00 20.00 H new ATOM 0 HB3 ALA A 27 -23.774 -14.181 0.424 1.00 20.00 H new ATOM 563 N LYS A 28 -22.562 -16.376 2.835 1.00 20.00 N ATOM 564 CA LYS A 28 -21.280 -16.712 3.442 1.00 20.00 C ATOM 565 C LYS A 28 -21.237 -18.199 3.777 1.00 20.00 C ATOM 566 O LYS A 28 -20.168 -18.802 3.851 1.00 20.00 O ATOM 567 CB LYS A 28 -21.014 -15.869 4.699 1.00 20.00 C ATOM 568 CG LYS A 28 -19.648 -16.137 5.324 1.00 20.00 C ATOM 569 CD LYS A 28 -19.339 -15.200 6.489 1.00 20.00 C ATOM 570 CE LYS A 28 -19.957 -15.661 7.812 1.00 20.00 C ATOM 571 NZ LYS A 28 -21.444 -15.632 7.800 1.00 20.00 N ATOM 0 H LYS A 28 -23.274 -16.053 3.490 1.00 20.00 H new ATOM 0 HA LYS A 28 -20.494 -16.485 2.722 1.00 20.00 H new ATOM 0 HB2 LYS A 28 -21.088 -14.812 4.442 1.00 20.00 H new ATOM 0 HB3 LYS A 28 -21.790 -16.073 5.437 1.00 20.00 H new ATOM 0 HG2 LYS A 28 -19.609 -17.169 5.673 1.00 20.00 H new ATOM 0 HG3 LYS A 28 -18.877 -16.029 4.562 1.00 20.00 H new ATOM 0 HD2 LYS A 28 -18.258 -15.122 6.608 1.00 20.00 H new ATOM 0 HD3 LYS A 28 -19.707 -14.202 6.252 1.00 20.00 H new ATOM 0 HE2 LYS A 28 -19.621 -16.675 8.030 1.00 20.00 H new ATOM 0 HE3 LYS A 28 -19.593 -15.024 8.618 1.00 20.00 H new ATOM 0 HZ1 LYS A 28 -21.795 -15.431 8.758 1.00 20.00 H new ATOM 0 HZ2 LYS A 28 -21.772 -14.890 7.149 1.00 20.00 H new ATOM 0 HZ3 LYS A 28 -21.807 -16.554 7.485 1.00 20.00 H new ATOM 585 N VAL A 29 -22.407 -18.791 3.971 1.00 20.00 N ATOM 586 CA VAL A 29 -22.497 -20.217 4.241 1.00 20.00 C ATOM 587 C VAL A 29 -22.881 -20.970 2.969 1.00 20.00 C ATOM 588 O VAL A 29 -22.686 -22.182 2.860 1.00 20.00 O ATOM 589 CB VAL A 29 -23.513 -20.523 5.370 1.00 20.00 C ATOM 590 CG1 VAL A 29 -24.941 -20.238 4.930 1.00 20.00 C ATOM 591 CG2 VAL A 29 -23.370 -21.957 5.852 1.00 20.00 C ATOM 0 H VAL A 29 -23.304 -18.307 3.946 1.00 20.00 H new ATOM 0 HA VAL A 29 -21.516 -20.554 4.577 1.00 20.00 H new ATOM 0 HB VAL A 29 -23.288 -19.858 6.204 1.00 20.00 H new ATOM 0 HG11 VAL A 29 -25.626 -20.464 5.747 1.00 20.00 H new ATOM 0 HG12 VAL A 29 -25.035 -19.187 4.658 1.00 20.00 H new ATOM 0 HG13 VAL A 29 -25.187 -20.859 4.068 1.00 20.00 H new ATOM 0 HG21 VAL A 29 -24.094 -22.148 6.644 1.00 20.00 H new ATOM 0 HG22 VAL A 29 -23.552 -22.640 5.022 1.00 20.00 H new ATOM 0 HG23 VAL A 29 -22.362 -22.113 6.236 1.00 20.00 H new ATOM 772 N HIS A 42 -8.082 -4.522 8.072 1.00 20.00 N ATOM 773 CA HIS A 42 -8.323 -3.097 8.271 1.00 20.00 C ATOM 774 C HIS A 42 -7.643 -2.576 9.529 1.00 20.00 C ATOM 775 O HIS A 42 -7.236 -1.416 9.578 1.00 20.00 O ATOM 776 CB HIS A 42 -9.823 -2.791 8.317 1.00 20.00 C ATOM 777 CG HIS A 42 -10.504 -2.929 6.990 1.00 20.00 C ATOM 778 ND1 HIS A 42 -10.626 -1.885 6.099 1.00 20.00 N ATOM 779 CD2 HIS A 42 -11.097 -3.993 6.401 1.00 20.00 C ATOM 780 CE1 HIS A 42 -11.262 -2.301 5.022 1.00 20.00 C ATOM 781 NE2 HIS A 42 -11.559 -3.577 5.178 1.00 20.00 N ATOM 0 HA HIS A 42 -7.887 -2.581 7.416 1.00 20.00 H new ATOM 0 HB2 HIS A 42 -10.300 -3.461 9.032 1.00 20.00 H new ATOM 0 HB3 HIS A 42 -9.967 -1.776 8.686 1.00 20.00 H new ATOM 0 HD2 HIS A 42 -11.189 -4.986 6.816 1.00 20.00 H new ATOM 0 HE1 HIS A 42 -11.500 -1.699 4.158 1.00 20.00 H new ATOM 0 HE2 HIS A 42 -12.051 -4.159 4.500 1.00 20.00 H new ATOM 790 N ASP A 43 -7.503 -3.432 10.536 1.00 20.00 N ATOM 791 CA ASP A 43 -6.884 -3.017 11.792 1.00 20.00 C ATOM 792 C ASP A 43 -5.429 -2.633 11.560 1.00 20.00 C ATOM 793 O ASP A 43 -4.956 -1.621 12.072 1.00 20.00 O ATOM 794 CB ASP A 43 -6.982 -4.118 12.855 1.00 20.00 C ATOM 795 CG ASP A 43 -6.382 -3.697 14.185 1.00 20.00 C ATOM 796 OD1 ASP A 43 -7.053 -2.968 14.942 1.00 20.00 O ATOM 797 OD2 ASP A 43 -5.235 -4.095 14.483 1.00 20.00 O ATOM 0 H ASP A 43 -7.805 -4.406 10.510 1.00 20.00 H new ATOM 0 HA ASP A 43 -7.427 -2.147 12.162 1.00 20.00 H new ATOM 0 HB2 ASP A 43 -8.028 -4.386 13.001 1.00 20.00 H new ATOM 0 HB3 ASP A 43 -6.471 -5.012 12.496 1.00 20.00 H new ATOM 802 N GLU A 44 -4.741 -3.434 10.753 1.00 20.00 N ATOM 803 CA GLU A 44 -3.346 -3.181 10.399 1.00 20.00 C ATOM 804 C GLU A 44 -3.175 -1.796 9.782 1.00 20.00 C ATOM 805 O GLU A 44 -2.238 -1.069 10.118 1.00 20.00 O ATOM 806 CB GLU A 44 -2.846 -4.246 9.415 1.00 20.00 C ATOM 807 CG GLU A 44 -2.456 -5.573 10.056 1.00 20.00 C ATOM 808 CD GLU A 44 -3.539 -6.163 10.937 1.00 20.00 C ATOM 809 OE1 GLU A 44 -4.683 -6.314 10.468 1.00 20.00 O ATOM 810 OE2 GLU A 44 -3.245 -6.486 12.104 1.00 20.00 O ATOM 0 H GLU A 44 -5.132 -4.274 10.327 1.00 20.00 H new ATOM 0 HA GLU A 44 -2.757 -3.227 11.315 1.00 20.00 H new ATOM 0 HB2 GLU A 44 -3.624 -4.431 8.674 1.00 20.00 H new ATOM 0 HB3 GLU A 44 -1.984 -3.850 8.879 1.00 20.00 H new ATOM 0 HG2 GLU A 44 -2.209 -6.287 9.271 1.00 20.00 H new ATOM 0 HG3 GLU A 44 -1.554 -5.428 10.651 1.00 20.00 H new ATOM 817 N VAL A 45 -4.089 -1.438 8.891 1.00 20.00 N ATOM 818 CA VAL A 45 -4.036 -0.153 8.208 1.00 20.00 C ATOM 819 C VAL A 45 -4.343 0.980 9.180 1.00 20.00 C ATOM 820 O VAL A 45 -3.680 2.020 9.176 1.00 20.00 O ATOM 821 CB VAL A 45 -5.034 -0.105 7.032 1.00 20.00 C ATOM 822 CG1 VAL A 45 -4.934 1.216 6.285 1.00 20.00 C ATOM 823 CG2 VAL A 45 -4.803 -1.273 6.088 1.00 20.00 C ATOM 0 H VAL A 45 -4.880 -2.023 8.623 1.00 20.00 H new ATOM 0 HA VAL A 45 -3.027 -0.030 7.815 1.00 20.00 H new ATOM 0 HB VAL A 45 -6.041 -0.185 7.440 1.00 20.00 H new ATOM 0 HG11 VAL A 45 -5.648 1.223 5.461 1.00 20.00 H new ATOM 0 HG12 VAL A 45 -5.158 2.037 6.966 1.00 20.00 H new ATOM 0 HG13 VAL A 45 -3.925 1.336 5.891 1.00 20.00 H new ATOM 0 HG21 VAL A 45 -5.516 -1.222 5.265 1.00 20.00 H new ATOM 0 HG22 VAL A 45 -3.788 -1.226 5.692 1.00 20.00 H new ATOM 0 HG23 VAL A 45 -4.939 -2.210 6.628 1.00 20.00 H new ATOM 833 N GLU A 46 -5.341 0.758 10.027 1.00 20.00 N ATOM 834 CA GLU A 46 -5.751 1.743 11.019 1.00 20.00 C ATOM 835 C GLU A 46 -4.599 2.050 11.974 1.00 20.00 C ATOM 836 O GLU A 46 -4.428 3.185 12.405 1.00 20.00 O ATOM 837 CB GLU A 46 -6.968 1.239 11.802 1.00 20.00 C ATOM 838 CG GLU A 46 -7.584 2.277 12.727 1.00 20.00 C ATOM 839 CD GLU A 46 -8.196 3.449 11.982 1.00 20.00 C ATOM 840 OE1 GLU A 46 -9.288 3.283 11.390 1.00 20.00 O ATOM 841 OE2 GLU A 46 -7.601 4.544 11.998 1.00 20.00 O ATOM 0 H GLU A 46 -5.885 -0.104 10.046 1.00 20.00 H new ATOM 0 HA GLU A 46 -6.027 2.661 10.499 1.00 20.00 H new ATOM 0 HB2 GLU A 46 -7.727 0.901 11.096 1.00 20.00 H new ATOM 0 HB3 GLU A 46 -6.673 0.371 12.392 1.00 20.00 H new ATOM 0 HG2 GLU A 46 -8.352 1.801 13.337 1.00 20.00 H new ATOM 0 HG3 GLU A 46 -6.819 2.647 13.409 1.00 20.00 H new ATOM 848 N ARG A 47 -3.800 1.031 12.281 1.00 20.00 N ATOM 849 CA ARG A 47 -2.654 1.197 13.173 1.00 20.00 C ATOM 850 C ARG A 47 -1.685 2.238 12.626 1.00 20.00 C ATOM 851 O ARG A 47 -1.232 3.113 13.361 1.00 20.00 O ATOM 852 CB ARG A 47 -1.925 -0.132 13.383 1.00 20.00 C ATOM 853 CG ARG A 47 -2.784 -1.205 14.031 1.00 20.00 C ATOM 854 CD ARG A 47 -3.303 -0.773 15.391 1.00 20.00 C ATOM 855 NE ARG A 47 -4.370 -1.646 15.873 1.00 20.00 N ATOM 856 CZ ARG A 47 -4.892 -1.571 17.094 1.00 20.00 C ATOM 857 NH1 ARG A 47 -4.384 -0.731 17.988 1.00 20.00 N ATOM 858 NH2 ARG A 47 -5.923 -2.338 17.421 1.00 20.00 N ATOM 0 H ARG A 47 -3.924 0.083 11.926 1.00 20.00 H new ATOM 0 HA ARG A 47 -3.033 1.542 14.135 1.00 20.00 H new ATOM 0 HB2 ARG A 47 -1.569 -0.497 12.420 1.00 20.00 H new ATOM 0 HB3 ARG A 47 -1.045 0.040 14.003 1.00 20.00 H new ATOM 0 HG2 ARG A 47 -3.626 -1.438 13.379 1.00 20.00 H new ATOM 0 HG3 ARG A 47 -2.201 -2.120 14.139 1.00 20.00 H new ATOM 0 HD2 ARG A 47 -2.483 -0.773 16.109 1.00 20.00 H new ATOM 0 HD3 ARG A 47 -3.672 0.251 15.329 1.00 20.00 H new ATOM 0 HE ARG A 47 -4.736 -2.354 15.237 1.00 20.00 H new ATOM 0 HH11 ARG A 47 -3.591 -0.140 17.739 1.00 20.00 H new ATOM 0 HH12 ARG A 47 -4.787 -0.676 18.923 1.00 20.00 H new ATOM 0 HH21 ARG A 47 -6.315 -2.985 16.736 1.00 20.00 H new ATOM 0 HH22 ARG A 47 -6.324 -2.281 18.357 1.00 20.00 H new ATOM 872 N ARG A 48 -1.392 2.152 11.330 1.00 20.00 N ATOM 873 CA ARG A 48 -0.474 3.089 10.687 1.00 20.00 C ATOM 874 C ARG A 48 -1.038 4.505 10.710 1.00 20.00 C ATOM 875 O ARG A 48 -0.306 5.476 10.909 1.00 20.00 O ATOM 876 CB ARG A 48 -0.184 2.671 9.243 1.00 20.00 C ATOM 877 CG ARG A 48 0.904 1.613 9.100 1.00 20.00 C ATOM 878 CD ARG A 48 0.512 0.283 9.727 1.00 20.00 C ATOM 879 NE ARG A 48 1.578 -0.708 9.606 1.00 20.00 N ATOM 880 CZ ARG A 48 1.433 -2.006 9.858 1.00 20.00 C ATOM 881 NH1 ARG A 48 0.250 -2.492 10.219 1.00 20.00 N ATOM 882 NH2 ARG A 48 2.476 -2.821 9.747 1.00 20.00 N ATOM 0 H ARG A 48 -1.777 1.444 10.705 1.00 20.00 H new ATOM 0 HA ARG A 48 0.459 3.072 11.250 1.00 20.00 H new ATOM 0 HB2 ARG A 48 -1.103 2.292 8.796 1.00 20.00 H new ATOM 0 HB3 ARG A 48 0.107 3.554 8.674 1.00 20.00 H new ATOM 0 HG2 ARG A 48 1.122 1.462 8.043 1.00 20.00 H new ATOM 0 HG3 ARG A 48 1.821 1.974 9.566 1.00 20.00 H new ATOM 0 HD2 ARG A 48 0.273 0.434 10.780 1.00 20.00 H new ATOM 0 HD3 ARG A 48 -0.391 -0.094 9.246 1.00 20.00 H new ATOM 0 HE ARG A 48 2.497 -0.382 9.308 1.00 20.00 H new ATOM 0 HH11 ARG A 48 -0.553 -1.869 10.304 1.00 20.00 H new ATOM 0 HH12 ARG A 48 0.145 -3.488 10.411 1.00 20.00 H new ATOM 0 HH21 ARG A 48 3.385 -2.451 9.469 1.00 20.00 H new ATOM 0 HH22 ARG A 48 2.368 -3.817 9.940 1.00 20.00 H new ATOM 896 N MET A 49 -2.346 4.612 10.521 1.00 20.00 N ATOM 897 CA MET A 49 -3.020 5.905 10.539 1.00 20.00 C ATOM 898 C MET A 49 -3.034 6.472 11.952 1.00 20.00 C ATOM 899 O MET A 49 -2.797 7.664 12.161 1.00 20.00 O ATOM 900 CB MET A 49 -4.452 5.772 10.009 1.00 20.00 C ATOM 901 CG MET A 49 -4.534 5.482 8.520 1.00 20.00 C ATOM 902 SD MET A 49 -6.222 5.192 7.962 1.00 20.00 S ATOM 903 CE MET A 49 -5.963 4.970 6.205 1.00 20.00 C ATOM 0 H MET A 49 -2.964 3.818 10.353 1.00 20.00 H new ATOM 0 HA MET A 49 -2.472 6.589 9.891 1.00 20.00 H new ATOM 0 HB2 MET A 49 -4.957 4.974 10.553 1.00 20.00 H new ATOM 0 HB3 MET A 49 -4.994 6.694 10.220 1.00 20.00 H new ATOM 0 HG2 MET A 49 -4.111 6.321 7.967 1.00 20.00 H new ATOM 0 HG3 MET A 49 -3.924 4.608 8.290 1.00 20.00 H new ATOM 0 HE1 MET A 49 -6.905 4.693 5.731 1.00 20.00 H new ATOM 0 HE2 MET A 49 -5.597 5.900 5.771 1.00 20.00 H new ATOM 0 HE3 MET A 49 -5.229 4.181 6.042 1.00 20.00 H new ATOM 913 N ALA A 50 -3.292 5.598 12.919 1.00 20.00 N ATOM 914 CA ALA A 50 -3.329 5.974 14.323 1.00 20.00 C ATOM 915 C ALA A 50 -1.992 6.538 14.778 1.00 20.00 C ATOM 916 O ALA A 50 -1.945 7.456 15.591 1.00 20.00 O ATOM 917 CB ALA A 50 -3.705 4.777 15.175 1.00 20.00 C ATOM 0 H ALA A 50 -3.481 4.610 12.749 1.00 20.00 H new ATOM 0 HA ALA A 50 -4.083 6.752 14.443 1.00 20.00 H new ATOM 0 HB1 ALA A 50 -3.729 5.071 16.224 1.00 20.00 H new ATOM 0 HB2 ALA A 50 -4.688 4.413 14.877 1.00 20.00 H new ATOM 0 HB3 ALA A 50 -2.968 3.986 15.037 1.00 20.00 H new ATOM 923 N GLU A 51 -0.908 5.993 14.237 1.00 20.00 N ATOM 924 CA GLU A 51 0.437 6.437 14.596 1.00 20.00 C ATOM 925 C GLU A 51 0.657 7.893 14.200 1.00 20.00 C ATOM 926 O GLU A 51 1.470 8.595 14.806 1.00 20.00 O ATOM 927 CB GLU A 51 1.494 5.553 13.936 1.00 20.00 C ATOM 928 CG GLU A 51 1.493 4.118 14.433 1.00 20.00 C ATOM 929 CD GLU A 51 2.665 3.327 13.901 1.00 20.00 C ATOM 930 OE1 GLU A 51 3.741 3.362 14.534 1.00 20.00 O ATOM 931 OE2 GLU A 51 2.524 2.682 12.842 1.00 20.00 O ATOM 0 H GLU A 51 -0.933 5.242 13.547 1.00 20.00 H new ATOM 0 HA GLU A 51 0.534 6.353 15.678 1.00 20.00 H new ATOM 0 HB2 GLU A 51 1.333 5.554 12.858 1.00 20.00 H new ATOM 0 HB3 GLU A 51 2.478 5.987 14.112 1.00 20.00 H new ATOM 0 HG2 GLU A 51 1.519 4.113 15.523 1.00 20.00 H new ATOM 0 HG3 GLU A 51 0.564 3.633 14.134 1.00 20.00 H new ATOM 938 N ARG A 52 -0.072 8.341 13.189 1.00 20.00 N ATOM 939 CA ARG A 52 -0.011 9.726 12.754 1.00 20.00 C ATOM 940 C ARG A 52 -0.830 10.604 13.696 1.00 20.00 C ATOM 941 O ARG A 52 -0.362 11.645 14.158 1.00 20.00 O ATOM 942 CB ARG A 52 -0.538 9.858 11.320 1.00 20.00 C ATOM 943 CG ARG A 52 -0.596 11.293 10.817 1.00 20.00 C ATOM 944 CD ARG A 52 -1.271 11.388 9.457 1.00 20.00 C ATOM 945 NE ARG A 52 -0.541 10.658 8.422 1.00 20.00 N ATOM 946 CZ ARG A 52 -0.907 10.609 7.141 1.00 20.00 C ATOM 947 NH1 ARG A 52 -1.995 11.246 6.729 1.00 20.00 N ATOM 948 NH2 ARG A 52 -0.180 9.921 6.267 1.00 20.00 N ATOM 0 H ARG A 52 -0.716 7.760 12.652 1.00 20.00 H new ATOM 0 HA ARG A 52 1.028 10.055 12.775 1.00 20.00 H new ATOM 0 HB2 ARG A 52 0.098 9.275 10.654 1.00 20.00 H new ATOM 0 HB3 ARG A 52 -1.537 9.424 11.268 1.00 20.00 H new ATOM 0 HG2 ARG A 52 -1.138 11.908 11.535 1.00 20.00 H new ATOM 0 HG3 ARG A 52 0.415 11.696 10.750 1.00 20.00 H new ATOM 0 HD2 ARG A 52 -2.285 10.995 9.529 1.00 20.00 H new ATOM 0 HD3 ARG A 52 -1.355 12.436 9.168 1.00 20.00 H new ATOM 0 HE ARG A 52 0.302 10.154 8.697 1.00 20.00 H new ATOM 0 HH11 ARG A 52 -2.557 11.777 7.394 1.00 20.00 H new ATOM 0 HH12 ARG A 52 -2.269 11.204 5.747 1.00 20.00 H new ATOM 0 HH21 ARG A 52 0.659 9.430 6.576 1.00 20.00 H new ATOM 0 HH22 ARG A 52 -0.461 9.884 5.287 1.00 20.00 H new ATOM 962 N PHE A 53 -2.046 10.160 13.997 1.00 20.00 N ATOM 963 CA PHE A 53 -2.940 10.908 14.867 1.00 20.00 C ATOM 964 C PHE A 53 -2.403 10.955 16.293 1.00 20.00 C ATOM 965 O PHE A 53 -2.568 11.952 16.991 1.00 20.00 O ATOM 966 CB PHE A 53 -4.342 10.295 14.854 1.00 20.00 C ATOM 967 CG PHE A 53 -4.997 10.308 13.500 1.00 20.00 C ATOM 968 CD1 PHE A 53 -5.128 11.493 12.789 1.00 20.00 C ATOM 969 CD2 PHE A 53 -5.478 9.137 12.934 1.00 20.00 C ATOM 970 CE1 PHE A 53 -5.727 11.507 11.544 1.00 20.00 C ATOM 971 CE2 PHE A 53 -6.078 9.146 11.688 1.00 20.00 C ATOM 972 CZ PHE A 53 -6.202 10.334 10.994 1.00 20.00 C ATOM 0 H PHE A 53 -2.434 9.283 13.649 1.00 20.00 H new ATOM 0 HA PHE A 53 -2.998 11.928 14.488 1.00 20.00 H new ATOM 0 HB2 PHE A 53 -4.282 9.266 15.208 1.00 20.00 H new ATOM 0 HB3 PHE A 53 -4.973 10.838 15.558 1.00 20.00 H new ATOM 0 HD1 PHE A 53 -4.758 12.414 13.214 1.00 20.00 H new ATOM 0 HD2 PHE A 53 -5.383 8.206 13.473 1.00 20.00 H new ATOM 0 HE1 PHE A 53 -5.823 12.436 11.001 1.00 20.00 H new ATOM 0 HE2 PHE A 53 -6.449 8.227 11.259 1.00 20.00 H new ATOM 0 HZ PHE A 53 -6.671 10.345 10.021 1.00 20.00 H new ATOM 982 N ALA A 54 -1.750 9.878 16.713 1.00 20.00 N ATOM 983 CA ALA A 54 -1.176 9.794 18.049 1.00 20.00 C ATOM 984 C ALA A 54 -0.131 10.880 18.268 1.00 20.00 C ATOM 985 O ALA A 54 -0.075 11.491 19.335 1.00 20.00 O ATOM 986 CB ALA A 54 -0.563 8.421 18.276 1.00 20.00 C ATOM 0 H ALA A 54 -1.605 9.045 16.142 1.00 20.00 H new ATOM 0 HA ALA A 54 -1.979 9.947 18.770 1.00 20.00 H new ATOM 0 HB1 ALA A 54 -0.138 8.374 19.279 1.00 20.00 H new ATOM 0 HB2 ALA A 54 -1.333 7.657 18.172 1.00 20.00 H new ATOM 0 HB3 ALA A 54 0.222 8.247 17.541 1.00 20.00 H new ATOM 992 N LYS A 55 0.683 11.129 17.248 1.00 20.00 N ATOM 993 CA LYS A 55 1.718 12.152 17.328 1.00 20.00 C ATOM 994 C LYS A 55 1.086 13.542 17.393 1.00 20.00 C ATOM 995 O LYS A 55 1.659 14.478 17.951 1.00 20.00 O ATOM 996 CB LYS A 55 2.663 12.045 16.125 1.00 20.00 C ATOM 997 CG LYS A 55 3.842 13.009 16.179 1.00 20.00 C ATOM 998 CD LYS A 55 4.754 12.859 14.972 1.00 20.00 C ATOM 999 CE LYS A 55 5.350 11.461 14.880 1.00 20.00 C ATOM 1000 NZ LYS A 55 6.288 11.333 13.735 1.00 20.00 N ATOM 0 H LYS A 55 0.646 10.636 16.356 1.00 20.00 H new ATOM 0 HA LYS A 55 2.297 11.995 18.238 1.00 20.00 H new ATOM 0 HB2 LYS A 55 3.043 11.025 16.063 1.00 20.00 H new ATOM 0 HB3 LYS A 55 2.096 12.230 15.212 1.00 20.00 H new ATOM 0 HG2 LYS A 55 3.472 14.033 16.229 1.00 20.00 H new ATOM 0 HG3 LYS A 55 4.414 12.832 17.090 1.00 20.00 H new ATOM 0 HD2 LYS A 55 4.192 13.074 14.063 1.00 20.00 H new ATOM 0 HD3 LYS A 55 5.558 13.593 15.031 1.00 20.00 H new ATOM 0 HE2 LYS A 55 5.874 11.228 15.807 1.00 20.00 H new ATOM 0 HE3 LYS A 55 4.548 10.730 14.776 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 6.672 10.367 13.707 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 5.782 11.530 12.848 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 7.067 12.012 13.847 1.00 20.00 H new ATOM 1014 N MET A 56 -0.117 13.651 16.848 1.00 20.00 N ATOM 1015 CA MET A 56 -0.850 14.911 16.828 1.00 20.00 C ATOM 1016 C MET A 56 -1.321 15.284 18.235 1.00 20.00 C ATOM 1017 O MET A 56 -1.645 16.438 18.512 1.00 20.00 O ATOM 1018 CB MET A 56 -2.035 14.804 15.863 1.00 20.00 C ATOM 1019 CG MET A 56 -2.846 16.081 15.713 1.00 20.00 C ATOM 1020 SD MET A 56 -4.145 15.931 14.468 1.00 20.00 S ATOM 1021 CE MET A 56 -5.112 14.578 15.138 1.00 20.00 C ATOM 0 H MET A 56 -0.611 12.874 16.409 1.00 20.00 H new ATOM 0 HA MET A 56 -0.186 15.703 16.480 1.00 20.00 H new ATOM 0 HB2 MET A 56 -1.662 14.508 14.882 1.00 20.00 H new ATOM 0 HB3 MET A 56 -2.696 14.008 16.206 1.00 20.00 H new ATOM 0 HG2 MET A 56 -3.295 16.338 16.673 1.00 20.00 H new ATOM 0 HG3 MET A 56 -2.181 16.901 15.443 1.00 20.00 H new ATOM 0 HE1 MET A 56 -6.171 14.768 14.967 1.00 20.00 H new ATOM 0 HE2 MET A 56 -4.826 13.648 14.646 1.00 20.00 H new ATOM 0 HE3 MET A 56 -4.927 14.494 16.209 1.00 20.00 H new ATOM 1031 N ARG A 57 -1.327 14.299 19.129 1.00 20.00 N ATOM 1032 CA ARG A 57 -1.672 14.525 20.531 1.00 20.00 C ATOM 1033 C ARG A 57 -0.448 15.005 21.308 1.00 20.00 C ATOM 1034 O ARG A 57 -0.462 15.055 22.540 1.00 20.00 O ATOM 1035 CB ARG A 57 -2.231 13.250 21.183 1.00 20.00 C ATOM 1036 CG ARG A 57 -3.709 12.978 20.910 1.00 20.00 C ATOM 1037 CD ARG A 57 -4.022 12.884 19.425 1.00 20.00 C ATOM 1038 NE ARG A 57 -5.326 12.274 19.168 1.00 20.00 N ATOM 1039 CZ ARG A 57 -6.344 12.897 18.575 1.00 20.00 C ATOM 1040 NH1 ARG A 57 -6.260 14.187 18.277 1.00 20.00 N ATOM 1041 NH2 ARG A 57 -7.455 12.230 18.296 1.00 20.00 N ATOM 0 H ARG A 57 -1.096 13.331 18.906 1.00 20.00 H new ATOM 0 HA ARG A 57 -2.445 15.293 20.561 1.00 20.00 H new ATOM 0 HB2 ARG A 57 -1.650 12.397 20.833 1.00 20.00 H new ATOM 0 HB3 ARG A 57 -2.083 13.317 22.261 1.00 20.00 H new ATOM 0 HG2 ARG A 57 -4.000 12.048 21.398 1.00 20.00 H new ATOM 0 HG3 ARG A 57 -4.309 13.772 21.354 1.00 20.00 H new ATOM 0 HD2 ARG A 57 -3.998 13.882 18.987 1.00 20.00 H new ATOM 0 HD3 ARG A 57 -3.247 12.300 18.929 1.00 20.00 H new ATOM 0 HE ARG A 57 -5.466 11.307 19.462 1.00 20.00 H new ATOM 0 HH11 ARG A 57 -5.413 14.708 18.502 1.00 20.00 H new ATOM 0 HH12 ARG A 57 -7.043 14.658 17.823 1.00 20.00 H new ATOM 0 HH21 ARG A 57 -7.530 11.241 18.535 1.00 20.00 H new ATOM 0 HH22 ARG A 57 -8.235 12.705 17.842 1.00 20.00 H new