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= 0.117 X(o=0.12,f=-0.094) USER MOD Single : A 19 ASN : amide:sc= -1.14! X(o=-1.1!,f=-1.2) USER MOD Single : A 20 SER OG : rot 108:sc= 1.27 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 28 LYS NZ :NH3+ -146:sc= 1.1 (180deg=-0.213) USER MOD Single : A 42 HIS : no HE2:sc= 1.05 K(o=1.1,f=-5.1!) USER MOD Single : A 49 MET CE :methyl 171:sc= 0 (180deg=-0.052) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl 166:sc= -0.0835 (180deg=-0.438) USER MOD ----------------------------------------------------------------- ATOM 364 N GLU A 16 -31.792 -0.580 2.823 1.00 20.00 N ATOM 365 CA GLU A 16 -31.115 -1.128 1.652 1.00 20.00 C ATOM 366 C GLU A 16 -29.608 -1.128 1.847 1.00 20.00 C ATOM 367 O GLU A 16 -28.912 -2.018 1.361 1.00 20.00 O ATOM 368 CB GLU A 16 -31.483 -0.337 0.396 1.00 20.00 C ATOM 369 CG GLU A 16 -32.927 -0.531 -0.039 1.00 20.00 C ATOM 370 CD GLU A 16 -33.211 -1.947 -0.497 1.00 20.00 C ATOM 371 OE1 GLU A 16 -33.398 -2.832 0.361 1.00 20.00 O ATOM 372 OE2 GLU A 16 -33.251 -2.180 -1.723 1.00 20.00 O ATOM 0 HA GLU A 16 -31.447 -2.159 1.526 1.00 20.00 H new ATOM 0 HB2 GLU A 16 -31.306 0.723 0.578 1.00 20.00 H new ATOM 0 HB3 GLU A 16 -30.823 -0.635 -0.418 1.00 20.00 H new ATOM 0 HG2 GLU A 16 -33.589 -0.281 0.790 1.00 20.00 H new ATOM 0 HG3 GLU A 16 -33.155 0.162 -0.849 1.00 20.00 H new ATOM 379 N GLN A 17 -29.118 -0.139 2.580 1.00 20.00 N ATOM 380 CA GLN A 17 -27.697 -0.031 2.878 1.00 20.00 C ATOM 381 C GLN A 17 -27.222 -1.246 3.679 1.00 20.00 C ATOM 382 O GLN A 17 -26.070 -1.664 3.566 1.00 20.00 O ATOM 383 CB GLN A 17 -27.428 1.264 3.654 1.00 20.00 C ATOM 384 CG GLN A 17 -25.958 1.523 3.948 1.00 20.00 C ATOM 385 CD GLN A 17 -25.115 1.634 2.692 1.00 20.00 C ATOM 386 OE1 GLN A 17 -24.946 2.718 2.135 1.00 20.00 O ATOM 387 NE2 GLN A 17 -24.574 0.515 2.240 1.00 20.00 N ATOM 0 H GLN A 17 -29.688 0.605 2.982 1.00 20.00 H new ATOM 0 HA GLN A 17 -27.140 -0.004 1.941 1.00 20.00 H new ATOM 0 HB2 GLN A 17 -27.826 2.104 3.085 1.00 20.00 H new ATOM 0 HB3 GLN A 17 -27.975 1.229 4.596 1.00 20.00 H new ATOM 0 HG2 GLN A 17 -25.865 2.443 4.524 1.00 20.00 H new ATOM 0 HG3 GLN A 17 -25.570 0.717 4.570 1.00 20.00 H new ATOM 0 HE21 GLN A 17 -24.737 -0.365 2.730 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -23.993 0.532 1.402 1.00 20.00 H new ATOM 396 N GLU A 18 -28.122 -1.814 4.470 1.00 20.00 N ATOM 397 CA GLU A 18 -27.791 -2.951 5.319 1.00 20.00 C ATOM 398 C GLU A 18 -28.054 -4.280 4.612 1.00 20.00 C ATOM 399 O GLU A 18 -27.138 -5.080 4.426 1.00 20.00 O ATOM 400 CB GLU A 18 -28.589 -2.888 6.627 1.00 20.00 C ATOM 401 CG GLU A 18 -28.343 -4.066 7.557 1.00 20.00 C ATOM 402 CD GLU A 18 -26.924 -4.122 8.080 1.00 20.00 C ATOM 403 OE1 GLU A 18 -26.040 -4.652 7.375 1.00 20.00 O ATOM 404 OE2 GLU A 18 -26.690 -3.652 9.212 1.00 20.00 O ATOM 0 H GLU A 18 -29.091 -1.505 4.542 1.00 20.00 H new ATOM 0 HA GLU A 18 -26.725 -2.895 5.542 1.00 20.00 H new ATOM 0 HB2 GLU A 18 -28.337 -1.966 7.151 1.00 20.00 H new ATOM 0 HB3 GLU A 18 -29.652 -2.840 6.391 1.00 20.00 H new ATOM 0 HG2 GLU A 18 -29.032 -4.007 8.399 1.00 20.00 H new ATOM 0 HG3 GLU A 18 -28.566 -4.992 7.027 1.00 20.00 H new ATOM 411 N ASN A 19 -29.299 -4.503 4.192 1.00 20.00 N ATOM 412 CA ASN A 19 -29.715 -5.828 3.725 1.00 20.00 C ATOM 413 C ASN A 19 -29.013 -6.229 2.430 1.00 20.00 C ATOM 414 O ASN A 19 -28.933 -7.414 2.110 1.00 20.00 O ATOM 415 CB ASN A 19 -31.243 -5.923 3.555 1.00 20.00 C ATOM 416 CG ASN A 19 -31.778 -5.200 2.330 1.00 20.00 C ATOM 417 OD1 ASN A 19 -31.778 -5.744 1.227 1.00 20.00 O ATOM 418 ND2 ASN A 19 -32.273 -3.989 2.518 1.00 20.00 N ATOM 0 H ASN A 19 -30.031 -3.793 4.165 1.00 20.00 H new ATOM 0 HA ASN A 19 -29.414 -6.532 4.501 1.00 20.00 H new ATOM 0 HB2 ASN A 19 -31.526 -6.974 3.496 1.00 20.00 H new ATOM 0 HB3 ASN A 19 -31.723 -5.513 4.444 1.00 20.00 H new ATOM 0 HD21 ASN A 19 -32.672 -3.474 1.733 1.00 20.00 H new ATOM 0 HD22 ASN A 19 -32.256 -3.570 3.448 1.00 20.00 H new ATOM 425 N SER A 20 -28.489 -5.257 1.696 1.00 20.00 N ATOM 426 CA SER A 20 -27.761 -5.556 0.470 1.00 20.00 C ATOM 427 C SER A 20 -26.388 -6.146 0.794 1.00 20.00 C ATOM 428 O SER A 20 -25.854 -6.954 0.036 1.00 20.00 O ATOM 429 CB SER A 20 -27.612 -4.303 -0.391 1.00 20.00 C ATOM 430 OG SER A 20 -28.876 -3.719 -0.665 1.00 20.00 O ATOM 0 H SER A 20 -28.553 -4.265 1.924 1.00 20.00 H new ATOM 0 HA SER A 20 -28.332 -6.293 -0.094 1.00 20.00 H new ATOM 0 HB2 SER A 20 -26.977 -3.580 0.120 1.00 20.00 H new ATOM 0 HB3 SER A 20 -27.115 -4.558 -1.327 1.00 20.00 H new ATOM 0 HG SER A 20 -28.971 -2.889 -0.152 1.00 20.00 H new ATOM 436 N TYR A 21 -25.836 -5.752 1.933 1.00 20.00 N ATOM 437 CA TYR A 21 -24.543 -6.258 2.374 1.00 20.00 C ATOM 438 C TYR A 21 -24.730 -7.503 3.226 1.00 20.00 C ATOM 439 O TYR A 21 -23.948 -8.449 3.151 1.00 20.00 O ATOM 440 CB TYR A 21 -23.785 -5.188 3.165 1.00 20.00 C ATOM 441 CG TYR A 21 -23.220 -4.078 2.304 1.00 20.00 C ATOM 442 CD1 TYR A 21 -24.053 -3.172 1.660 1.00 20.00 C ATOM 443 CD2 TYR A 21 -21.848 -3.942 2.130 1.00 20.00 C ATOM 444 CE1 TYR A 21 -23.535 -2.164 0.871 1.00 20.00 C ATOM 445 CE2 TYR A 21 -21.324 -2.937 1.342 1.00 20.00 C ATOM 446 CZ TYR A 21 -22.172 -2.051 0.715 1.00 20.00 C ATOM 447 OH TYR A 21 -21.655 -1.046 -0.069 1.00 20.00 O ATOM 0 H TYR A 21 -26.265 -5.081 2.571 1.00 20.00 H new ATOM 0 HA TYR A 21 -23.956 -6.516 1.493 1.00 20.00 H new ATOM 0 HB2 TYR A 21 -24.456 -4.754 3.907 1.00 20.00 H new ATOM 0 HB3 TYR A 21 -22.970 -5.662 3.711 1.00 20.00 H new ATOM 0 HD1 TYR A 21 -25.123 -3.257 1.778 1.00 20.00 H new ATOM 0 HD2 TYR A 21 -21.180 -4.635 2.620 1.00 20.00 H new ATOM 0 HE1 TYR A 21 -24.197 -1.467 0.378 1.00 20.00 H new ATOM 0 HE2 TYR A 21 -20.255 -2.846 1.218 1.00 20.00 H new ATOM 0 HH TYR A 21 -20.677 -1.105 -0.074 1.00 20.00 H new ATOM 457 N ASN A 22 -25.788 -7.500 4.021 1.00 20.00 N ATOM 458 CA ASN A 22 -26.104 -8.633 4.882 1.00 20.00 C ATOM 459 C ASN A 22 -26.477 -9.857 4.049 1.00 20.00 C ATOM 460 O ASN A 22 -26.398 -10.985 4.525 1.00 20.00 O ATOM 461 CB ASN A 22 -27.252 -8.281 5.833 1.00 20.00 C ATOM 462 CG ASN A 22 -27.514 -9.370 6.860 1.00 20.00 C ATOM 463 OD1 ASN A 22 -26.598 -10.070 7.295 1.00 20.00 O ATOM 464 ND2 ASN A 22 -28.768 -9.523 7.255 1.00 20.00 N ATOM 0 H ASN A 22 -26.446 -6.723 4.089 1.00 20.00 H new ATOM 0 HA ASN A 22 -25.217 -8.867 5.470 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -27.019 -7.349 6.348 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -28.159 -8.107 5.254 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -29.002 -10.240 7.942 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -29.500 -8.924 6.872 1.00 20.00 H new ATOM 471 N GLU A 23 -26.867 -9.628 2.799 1.00 20.00 N ATOM 472 CA GLU A 23 -27.292 -10.709 1.917 1.00 20.00 C ATOM 473 C GLU A 23 -26.188 -11.752 1.745 1.00 20.00 C ATOM 474 O GLU A 23 -26.388 -12.925 2.054 1.00 20.00 O ATOM 475 CB GLU A 23 -27.719 -10.161 0.553 1.00 20.00 C ATOM 476 CG GLU A 23 -28.323 -11.215 -0.361 1.00 20.00 C ATOM 477 CD GLU A 23 -28.773 -10.648 -1.689 1.00 20.00 C ATOM 478 OE1 GLU A 23 -29.769 -9.893 -1.711 1.00 20.00 O ATOM 479 OE2 GLU A 23 -28.140 -10.961 -2.718 1.00 20.00 O ATOM 0 H GLU A 23 -26.897 -8.701 2.374 1.00 20.00 H new ATOM 0 HA GLU A 23 -28.149 -11.195 2.382 1.00 20.00 H new ATOM 0 HB2 GLU A 23 -28.445 -9.362 0.702 1.00 20.00 H new ATOM 0 HB3 GLU A 23 -26.853 -9.718 0.061 1.00 20.00 H new ATOM 0 HG2 GLU A 23 -27.589 -12.001 -0.536 1.00 20.00 H new ATOM 0 HG3 GLU A 23 -29.174 -11.679 0.138 1.00 20.00 H new ATOM 486 N TRP A 24 -25.016 -11.326 1.283 1.00 20.00 N ATOM 487 CA TRP A 24 -23.922 -12.264 1.051 1.00 20.00 C ATOM 488 C TRP A 24 -23.309 -12.726 2.369 1.00 20.00 C ATOM 489 O TRP A 24 -22.658 -13.768 2.434 1.00 20.00 O ATOM 490 CB TRP A 24 -22.851 -11.661 0.127 1.00 20.00 C ATOM 491 CG TRP A 24 -22.266 -10.359 0.597 1.00 20.00 C ATOM 492 CD1 TRP A 24 -21.475 -10.154 1.692 1.00 20.00 C ATOM 493 CD2 TRP A 24 -22.402 -9.083 -0.041 1.00 20.00 C ATOM 494 NE1 TRP A 24 -21.124 -8.830 1.779 1.00 20.00 N ATOM 495 CE2 TRP A 24 -21.679 -8.153 0.726 1.00 20.00 C ATOM 496 CE3 TRP A 24 -23.068 -8.638 -1.183 1.00 20.00 C ATOM 497 CZ2 TRP A 24 -21.603 -6.806 0.386 1.00 20.00 C ATOM 498 CZ3 TRP A 24 -22.991 -7.302 -1.521 1.00 20.00 C ATOM 499 CH2 TRP A 24 -22.263 -6.399 -0.740 1.00 20.00 C ATOM 0 H TRP A 24 -24.801 -10.353 1.065 1.00 20.00 H new ATOM 0 HA TRP A 24 -24.338 -13.137 0.548 1.00 20.00 H new ATOM 0 HB2 TRP A 24 -22.044 -12.384 0.012 1.00 20.00 H new ATOM 0 HB3 TRP A 24 -23.288 -11.510 -0.860 1.00 20.00 H new ATOM 0 HD1 TRP A 24 -21.170 -10.922 2.388 1.00 20.00 H new ATOM 0 HE1 TRP A 24 -20.544 -8.417 2.509 1.00 20.00 H new ATOM 0 HE3 TRP A 24 -23.634 -9.327 -1.792 1.00 20.00 H new ATOM 0 HZ2 TRP A 24 -21.043 -6.107 0.990 1.00 20.00 H new ATOM 0 HZ3 TRP A 24 -23.502 -6.948 -2.404 1.00 20.00 H new ATOM 0 HH2 TRP A 24 -22.221 -5.360 -1.032 1.00 20.00 H new ATOM 510 N LEU A 25 -23.535 -11.951 3.421 1.00 20.00 N ATOM 511 CA LEU A 25 -23.066 -12.309 4.750 1.00 20.00 C ATOM 512 C LEU A 25 -23.952 -13.404 5.334 1.00 20.00 C ATOM 513 O LEU A 25 -23.518 -14.202 6.162 1.00 20.00 O ATOM 514 CB LEU A 25 -23.072 -11.076 5.659 1.00 20.00 C ATOM 515 CG LEU A 25 -22.550 -11.299 7.082 1.00 20.00 C ATOM 516 CD1 LEU A 25 -21.093 -11.733 7.063 1.00 20.00 C ATOM 517 CD2 LEU A 25 -22.719 -10.036 7.912 1.00 20.00 C ATOM 0 H LEU A 25 -24.042 -11.067 3.378 1.00 20.00 H new ATOM 0 HA LEU A 25 -22.045 -12.684 4.680 1.00 20.00 H new ATOM 0 HB2 LEU A 25 -22.471 -10.297 5.189 1.00 20.00 H new ATOM 0 HB3 LEU A 25 -24.092 -10.698 5.721 1.00 20.00 H new ATOM 0 HG LEU A 25 -23.135 -12.097 7.539 1.00 20.00 H new ATOM 0 HD11 LEU A 25 -20.745 -11.885 8.085 1.00 20.00 H new ATOM 0 HD12 LEU A 25 -20.998 -12.665 6.505 1.00 20.00 H new ATOM 0 HD13 LEU A 25 -20.490 -10.961 6.586 1.00 20.00 H new ATOM 0 HD21 LEU A 25 -22.344 -10.210 8.920 1.00 20.00 H new ATOM 0 HD22 LEU A 25 -22.160 -9.221 7.452 1.00 20.00 H new ATOM 0 HD23 LEU A 25 -23.775 -9.770 7.959 1.00 20.00 H new ATOM 529 N ARG A 26 -25.200 -13.427 4.894 1.00 20.00 N ATOM 530 CA ARG A 26 -26.145 -14.445 5.314 1.00 20.00 C ATOM 531 C ARG A 26 -26.016 -15.680 4.425 1.00 20.00 C ATOM 532 O ARG A 26 -26.097 -16.811 4.899 1.00 20.00 O ATOM 533 CB ARG A 26 -27.567 -13.888 5.251 1.00 20.00 C ATOM 534 CG ARG A 26 -28.628 -14.827 5.796 1.00 20.00 C ATOM 535 CD ARG A 26 -30.019 -14.249 5.607 1.00 20.00 C ATOM 536 NE ARG A 26 -30.346 -14.072 4.193 1.00 20.00 N ATOM 537 CZ ARG A 26 -31.296 -13.258 3.738 1.00 20.00 C ATOM 538 NH1 ARG A 26 -32.021 -12.538 4.585 1.00 20.00 N ATOM 539 NH2 ARG A 26 -31.526 -13.174 2.434 1.00 20.00 N ATOM 0 H ARG A 26 -25.583 -12.744 4.240 1.00 20.00 H new ATOM 0 HA ARG A 26 -25.926 -14.735 6.342 1.00 20.00 H new ATOM 0 HB2 ARG A 26 -27.604 -12.953 5.810 1.00 20.00 H new ATOM 0 HB3 ARG A 26 -27.806 -13.650 4.215 1.00 20.00 H new ATOM 0 HG2 ARG A 26 -28.559 -15.790 5.291 1.00 20.00 H new ATOM 0 HG3 ARG A 26 -28.447 -15.009 6.855 1.00 20.00 H new ATOM 0 HD2 ARG A 26 -30.753 -14.909 6.070 1.00 20.00 H new ATOM 0 HD3 ARG A 26 -30.086 -13.289 6.119 1.00 20.00 H new ATOM 0 HE ARG A 26 -29.811 -14.608 3.510 1.00 20.00 H new ATOM 0 HH11 ARG A 26 -31.851 -12.607 5.588 1.00 20.00 H new ATOM 0 HH12 ARG A 26 -32.748 -11.915 4.233 1.00 20.00 H new ATOM 0 HH21 ARG A 26 -30.975 -13.733 1.782 1.00 20.00 H new ATOM 0 HH22 ARG A 26 -32.254 -12.551 2.084 1.00 20.00 H new ATOM 553 N ALA A 27 -25.776 -15.448 3.139 1.00 20.00 N ATOM 554 CA ALA A 27 -25.649 -16.529 2.168 1.00 20.00 C ATOM 555 C ALA A 27 -24.296 -17.229 2.274 1.00 20.00 C ATOM 556 O ALA A 27 -24.027 -18.188 1.549 1.00 20.00 O ATOM 557 CB ALA A 27 -25.849 -15.994 0.761 1.00 20.00 C ATOM 0 H ALA A 27 -25.665 -14.515 2.743 1.00 20.00 H new ATOM 0 HA ALA A 27 -26.422 -17.265 2.390 1.00 20.00 H new ATOM 0 HB1 ALA A 27 -25.752 -16.810 0.044 1.00 20.00 H new ATOM 0 HB2 ALA A 27 -26.842 -15.553 0.677 1.00 20.00 H new ATOM 0 HB3 ALA A 27 -25.096 -15.234 0.550 1.00 20.00 H new ATOM 563 N LYS A 28 -23.453 -16.756 3.186 1.00 20.00 N ATOM 564 CA LYS A 28 -22.124 -17.335 3.374 1.00 20.00 C ATOM 565 C LYS A 28 -22.225 -18.776 3.870 1.00 20.00 C ATOM 566 O LYS A 28 -21.258 -19.535 3.804 1.00 20.00 O ATOM 567 CB LYS A 28 -21.291 -16.501 4.358 1.00 20.00 C ATOM 568 CG LYS A 28 -21.698 -16.668 5.815 1.00 20.00 C ATOM 569 CD LYS A 28 -20.837 -15.816 6.728 1.00 20.00 C ATOM 570 CE LYS A 28 -21.236 -15.974 8.190 1.00 20.00 C ATOM 571 NZ LYS A 28 -22.675 -15.673 8.418 1.00 20.00 N ATOM 0 H LYS A 28 -23.664 -15.975 3.807 1.00 20.00 H new ATOM 0 HA LYS A 28 -21.623 -17.330 2.406 1.00 20.00 H new ATOM 0 HB2 LYS A 28 -20.241 -16.775 4.252 1.00 20.00 H new ATOM 0 HB3 LYS A 28 -21.375 -15.449 4.087 1.00 20.00 H new ATOM 0 HG2 LYS A 28 -22.745 -16.391 5.936 1.00 20.00 H new ATOM 0 HG3 LYS A 28 -21.610 -17.716 6.102 1.00 20.00 H new ATOM 0 HD2 LYS A 28 -19.790 -16.094 6.605 1.00 20.00 H new ATOM 0 HD3 LYS A 28 -20.925 -14.769 6.438 1.00 20.00 H new ATOM 0 HE2 LYS A 28 -21.024 -16.993 8.514 1.00 20.00 H new ATOM 0 HE3 LYS A 28 -20.627 -15.311 8.804 1.00 20.00 H new ATOM 0 HZ1 LYS A 28 -22.794 -15.235 9.354 1.00 20.00 H new ATOM 0 HZ2 LYS A 28 -23.013 -15.019 7.684 1.00 20.00 H new ATOM 0 HZ3 LYS A 28 -23.225 -16.555 8.376 1.00 20.00 H new ATOM 585 N VAL A 29 -23.403 -19.141 4.365 1.00 20.00 N ATOM 586 CA VAL A 29 -23.658 -20.491 4.841 1.00 20.00 C ATOM 587 C VAL A 29 -23.788 -21.464 3.666 1.00 20.00 C ATOM 588 O VAL A 29 -23.635 -22.674 3.821 1.00 20.00 O ATOM 589 CB VAL A 29 -24.933 -20.539 5.718 1.00 20.00 C ATOM 590 CG1 VAL A 29 -26.173 -20.193 4.906 1.00 20.00 C ATOM 591 CG2 VAL A 29 -25.082 -21.896 6.387 1.00 20.00 C ATOM 0 H VAL A 29 -24.202 -18.512 4.446 1.00 20.00 H new ATOM 0 HA VAL A 29 -22.809 -20.795 5.453 1.00 20.00 H new ATOM 0 HB VAL A 29 -24.827 -19.787 6.500 1.00 20.00 H new ATOM 0 HG11 VAL A 29 -27.052 -20.235 5.549 1.00 20.00 H new ATOM 0 HG12 VAL A 29 -26.071 -19.188 4.496 1.00 20.00 H new ATOM 0 HG13 VAL A 29 -26.285 -20.908 4.091 1.00 20.00 H new ATOM 0 HG21 VAL A 29 -25.985 -21.904 6.997 1.00 20.00 H new ATOM 0 HG22 VAL A 29 -25.153 -22.672 5.625 1.00 20.00 H new ATOM 0 HG23 VAL A 29 -24.215 -22.087 7.020 1.00 20.00 H new ATOM 772 N HIS A 42 -14.600 -13.841 7.559 1.00 20.00 N ATOM 773 CA HIS A 42 -14.879 -12.534 6.966 1.00 20.00 C ATOM 774 C HIS A 42 -14.373 -11.418 7.868 1.00 20.00 C ATOM 775 O HIS A 42 -14.155 -10.295 7.416 1.00 20.00 O ATOM 776 CB HIS A 42 -16.380 -12.342 6.685 1.00 20.00 C ATOM 777 CG HIS A 42 -17.273 -12.504 7.884 1.00 20.00 C ATOM 778 ND1 HIS A 42 -17.597 -11.471 8.737 1.00 20.00 N ATOM 779 CD2 HIS A 42 -17.927 -13.592 8.358 1.00 20.00 C ATOM 780 CE1 HIS A 42 -18.405 -11.916 9.678 1.00 20.00 C ATOM 781 NE2 HIS A 42 -18.622 -13.200 9.472 1.00 20.00 N ATOM 0 HA HIS A 42 -14.351 -12.492 6.013 1.00 20.00 H new ATOM 0 HB2 HIS A 42 -16.533 -11.347 6.268 1.00 20.00 H new ATOM 0 HB3 HIS A 42 -16.687 -13.058 5.922 1.00 20.00 H new ATOM 0 HD1 HIS A 42 -17.263 -10.511 8.653 1.00 20.00 H new ATOM 0 HD2 HIS A 42 -17.905 -14.586 7.935 1.00 20.00 H new ATOM 0 HE1 HIS A 42 -18.820 -11.328 10.483 1.00 20.00 H new ATOM 790 N ASP A 43 -14.172 -11.744 9.141 1.00 20.00 N ATOM 791 CA ASP A 43 -13.691 -10.770 10.112 1.00 20.00 C ATOM 792 C ASP A 43 -12.329 -10.225 9.708 1.00 20.00 C ATOM 793 O ASP A 43 -12.022 -9.064 9.962 1.00 20.00 O ATOM 794 CB ASP A 43 -13.606 -11.380 11.513 1.00 20.00 C ATOM 795 CG ASP A 43 -13.261 -10.344 12.565 1.00 20.00 C ATOM 796 OD1 ASP A 43 -14.164 -9.578 12.969 1.00 20.00 O ATOM 797 OD2 ASP A 43 -12.092 -10.284 12.987 1.00 20.00 O ATOM 0 H ASP A 43 -14.335 -12.675 9.523 1.00 20.00 H new ATOM 0 HA ASP A 43 -14.409 -9.950 10.131 1.00 20.00 H new ATOM 0 HB2 ASP A 43 -14.559 -11.847 11.763 1.00 20.00 H new ATOM 0 HB3 ASP A 43 -12.853 -12.168 11.520 1.00 20.00 H new ATOM 802 N GLU A 44 -11.525 -11.060 9.054 1.00 20.00 N ATOM 803 CA GLU A 44 -10.193 -10.651 8.618 1.00 20.00 C ATOM 804 C GLU A 44 -10.292 -9.582 7.538 1.00 20.00 C ATOM 805 O GLU A 44 -9.518 -8.624 7.523 1.00 20.00 O ATOM 806 CB GLU A 44 -9.387 -11.844 8.090 1.00 20.00 C ATOM 807 CG GLU A 44 -9.154 -12.937 9.122 1.00 20.00 C ATOM 808 CD GLU A 44 -8.034 -13.878 8.727 1.00 20.00 C ATOM 809 OE1 GLU A 44 -6.854 -13.529 8.956 1.00 20.00 O ATOM 810 OE2 GLU A 44 -8.319 -14.966 8.193 1.00 20.00 O ATOM 0 H GLU A 44 -11.772 -12.020 8.815 1.00 20.00 H new ATOM 0 HA GLU A 44 -9.674 -10.242 9.485 1.00 20.00 H new ATOM 0 HB2 GLU A 44 -9.909 -12.272 7.234 1.00 20.00 H new ATOM 0 HB3 GLU A 44 -8.422 -11.487 7.730 1.00 20.00 H new ATOM 0 HG2 GLU A 44 -8.919 -12.480 10.083 1.00 20.00 H new ATOM 0 HG3 GLU A 44 -10.073 -13.507 9.256 1.00 20.00 H new ATOM 817 N VAL A 45 -11.265 -9.742 6.652 1.00 20.00 N ATOM 818 CA VAL A 45 -11.482 -8.795 5.569 1.00 20.00 C ATOM 819 C VAL A 45 -11.984 -7.468 6.120 1.00 20.00 C ATOM 820 O VAL A 45 -11.487 -6.398 5.763 1.00 20.00 O ATOM 821 CB VAL A 45 -12.497 -9.340 4.543 1.00 20.00 C ATOM 822 CG1 VAL A 45 -12.680 -8.364 3.392 1.00 20.00 C ATOM 823 CG2 VAL A 45 -12.054 -10.700 4.029 1.00 20.00 C ATOM 0 H VAL A 45 -11.920 -10.524 6.663 1.00 20.00 H new ATOM 0 HA VAL A 45 -10.527 -8.644 5.066 1.00 20.00 H new ATOM 0 HB VAL A 45 -13.459 -9.457 5.042 1.00 20.00 H new ATOM 0 HG11 VAL A 45 -13.400 -8.770 2.682 1.00 20.00 H new ATOM 0 HG12 VAL A 45 -13.047 -7.412 3.777 1.00 20.00 H new ATOM 0 HG13 VAL A 45 -11.724 -8.209 2.891 1.00 20.00 H new ATOM 0 HG21 VAL A 45 -12.781 -11.070 3.306 1.00 20.00 H new ATOM 0 HG22 VAL A 45 -11.080 -10.608 3.549 1.00 20.00 H new ATOM 0 HG23 VAL A 45 -11.983 -11.399 4.863 1.00 20.00 H new ATOM 833 N GLU A 46 -12.957 -7.555 7.014 1.00 20.00 N ATOM 834 CA GLU A 46 -13.530 -6.373 7.644 1.00 20.00 C ATOM 835 C GLU A 46 -12.498 -5.694 8.537 1.00 20.00 C ATOM 836 O GLU A 46 -12.481 -4.471 8.663 1.00 20.00 O ATOM 837 CB GLU A 46 -14.771 -6.752 8.451 1.00 20.00 C ATOM 838 CG GLU A 46 -15.761 -7.584 7.652 1.00 20.00 C ATOM 839 CD GLU A 46 -16.917 -8.090 8.483 1.00 20.00 C ATOM 840 OE1 GLU A 46 -16.723 -9.050 9.253 1.00 20.00 O ATOM 841 OE2 GLU A 46 -18.034 -7.550 8.347 1.00 20.00 O ATOM 0 H GLU A 46 -13.369 -8.436 7.321 1.00 20.00 H new ATOM 0 HA GLU A 46 -13.825 -5.671 6.864 1.00 20.00 H new ATOM 0 HB2 GLU A 46 -14.467 -7.309 9.337 1.00 20.00 H new ATOM 0 HB3 GLU A 46 -15.264 -5.844 8.799 1.00 20.00 H new ATOM 0 HG2 GLU A 46 -16.149 -6.985 6.828 1.00 20.00 H new ATOM 0 HG3 GLU A 46 -15.240 -8.433 7.210 1.00 20.00 H new ATOM 848 N ARG A 47 -11.629 -6.497 9.140 1.00 20.00 N ATOM 849 CA ARG A 47 -10.536 -5.979 9.958 1.00 20.00 C ATOM 850 C ARG A 47 -9.559 -5.205 9.085 1.00 20.00 C ATOM 851 O ARG A 47 -9.124 -4.115 9.444 1.00 20.00 O ATOM 852 CB ARG A 47 -9.813 -7.129 10.668 1.00 20.00 C ATOM 853 CG ARG A 47 -8.666 -6.691 11.570 1.00 20.00 C ATOM 854 CD ARG A 47 -8.005 -7.887 12.238 1.00 20.00 C ATOM 855 NE ARG A 47 -6.903 -7.498 13.114 1.00 20.00 N ATOM 856 CZ ARG A 47 -6.286 -8.335 13.947 1.00 20.00 C ATOM 857 NH1 ARG A 47 -6.649 -9.609 14.001 1.00 20.00 N ATOM 858 NH2 ARG A 47 -5.297 -7.900 14.716 1.00 20.00 N ATOM 0 H ARG A 47 -11.660 -7.515 9.078 1.00 20.00 H new ATOM 0 HA ARG A 47 -10.947 -5.308 10.712 1.00 20.00 H new ATOM 0 HB2 ARG A 47 -10.537 -7.683 11.265 1.00 20.00 H new ATOM 0 HB3 ARG A 47 -9.426 -7.817 9.917 1.00 20.00 H new ATOM 0 HG2 ARG A 47 -7.927 -6.144 10.984 1.00 20.00 H new ATOM 0 HG3 ARG A 47 -9.039 -6.006 12.331 1.00 20.00 H new ATOM 0 HD2 ARG A 47 -8.750 -8.434 12.817 1.00 20.00 H new ATOM 0 HD3 ARG A 47 -7.634 -8.568 11.472 1.00 20.00 H new ATOM 0 HE ARG A 47 -6.587 -6.529 13.086 1.00 20.00 H new ATOM 0 HH11 ARG A 47 -7.402 -9.950 13.404 1.00 20.00 H new ATOM 0 HH12 ARG A 47 -6.175 -10.248 14.640 1.00 20.00 H new ATOM 0 HH21 ARG A 47 -5.007 -6.923 14.670 1.00 20.00 H new ATOM 0 HH22 ARG A 47 -4.826 -8.542 15.353 1.00 20.00 H new ATOM 872 N ARG A 48 -9.240 -5.770 7.926 1.00 20.00 N ATOM 873 CA ARG A 48 -8.347 -5.128 6.967 1.00 20.00 C ATOM 874 C ARG A 48 -8.911 -3.775 6.532 1.00 20.00 C ATOM 875 O ARG A 48 -8.169 -2.815 6.314 1.00 20.00 O ATOM 876 CB ARG A 48 -8.143 -6.041 5.755 1.00 20.00 C ATOM 877 CG ARG A 48 -7.196 -5.480 4.705 1.00 20.00 C ATOM 878 CD ARG A 48 -6.989 -6.463 3.564 1.00 20.00 C ATOM 879 NE ARG A 48 -6.076 -5.942 2.548 1.00 20.00 N ATOM 880 CZ ARG A 48 -5.297 -6.704 1.782 1.00 20.00 C ATOM 881 NH1 ARG A 48 -5.302 -8.026 1.923 1.00 20.00 N ATOM 882 NH2 ARG A 48 -4.513 -6.142 0.872 1.00 20.00 N ATOM 0 H ARG A 48 -9.590 -6.680 7.626 1.00 20.00 H new ATOM 0 HA ARG A 48 -7.382 -4.956 7.444 1.00 20.00 H new ATOM 0 HB2 ARG A 48 -7.759 -7.002 6.098 1.00 20.00 H new ATOM 0 HB3 ARG A 48 -9.111 -6.232 5.291 1.00 20.00 H new ATOM 0 HG2 ARG A 48 -7.597 -4.545 4.314 1.00 20.00 H new ATOM 0 HG3 ARG A 48 -6.236 -5.247 5.166 1.00 20.00 H new ATOM 0 HD2 ARG A 48 -6.594 -7.399 3.960 1.00 20.00 H new ATOM 0 HD3 ARG A 48 -7.950 -6.691 3.104 1.00 20.00 H new ATOM 0 HE ARG A 48 -6.033 -4.931 2.417 1.00 20.00 H new ATOM 0 HH11 ARG A 48 -5.905 -8.462 2.621 1.00 20.00 H new ATOM 0 HH12 ARG A 48 -4.703 -8.604 1.333 1.00 20.00 H new ATOM 0 HH21 ARG A 48 -4.507 -5.128 0.760 1.00 20.00 H new ATOM 0 HH22 ARG A 48 -3.916 -6.724 0.284 1.00 20.00 H new ATOM 896 N MET A 49 -10.232 -3.706 6.424 1.00 20.00 N ATOM 897 CA MET A 49 -10.908 -2.460 6.081 1.00 20.00 C ATOM 898 C MET A 49 -10.904 -1.513 7.274 1.00 20.00 C ATOM 899 O MET A 49 -10.711 -0.305 7.122 1.00 20.00 O ATOM 900 CB MET A 49 -12.347 -2.731 5.628 1.00 20.00 C ATOM 901 CG MET A 49 -12.445 -3.477 4.309 1.00 20.00 C ATOM 902 SD MET A 49 -14.145 -3.838 3.835 1.00 20.00 S ATOM 903 CE MET A 49 -13.890 -4.701 2.285 1.00 20.00 C ATOM 0 H MET A 49 -10.857 -4.499 6.569 1.00 20.00 H new ATOM 0 HA MET A 49 -10.369 -1.993 5.257 1.00 20.00 H new ATOM 0 HB2 MET A 49 -12.858 -3.307 6.399 1.00 20.00 H new ATOM 0 HB3 MET A 49 -12.874 -1.781 5.537 1.00 20.00 H new ATOM 0 HG2 MET A 49 -11.972 -2.884 3.526 1.00 20.00 H new ATOM 0 HG3 MET A 49 -11.887 -4.411 4.383 1.00 20.00 H new ATOM 0 HE1 MET A 49 -14.834 -5.129 1.947 1.00 20.00 H new ATOM 0 HE2 MET A 49 -13.520 -4.001 1.536 1.00 20.00 H new ATOM 0 HE3 MET A 49 -13.161 -5.499 2.428 1.00 20.00 H new ATOM 913 N ALA A 50 -11.095 -2.076 8.461 1.00 20.00 N ATOM 914 CA ALA A 50 -11.106 -1.306 9.696 1.00 20.00 C ATOM 915 C ALA A 50 -9.757 -0.643 9.940 1.00 20.00 C ATOM 916 O ALA A 50 -9.682 0.432 10.532 1.00 20.00 O ATOM 917 CB ALA A 50 -11.475 -2.198 10.868 1.00 20.00 C ATOM 0 H ALA A 50 -11.246 -3.076 8.593 1.00 20.00 H new ATOM 0 HA ALA A 50 -11.856 -0.521 9.600 1.00 20.00 H new ATOM 0 HB1 ALA A 50 -11.480 -1.610 11.786 1.00 20.00 H new ATOM 0 HB2 ALA A 50 -12.465 -2.623 10.704 1.00 20.00 H new ATOM 0 HB3 ALA A 50 -10.745 -3.003 10.957 1.00 20.00 H new ATOM 923 N GLU A 51 -8.697 -1.295 9.468 1.00 20.00 N ATOM 924 CA GLU A 51 -7.344 -0.752 9.563 1.00 20.00 C ATOM 925 C GLU A 51 -7.255 0.579 8.821 1.00 20.00 C ATOM 926 O GLU A 51 -6.503 1.472 9.205 1.00 20.00 O ATOM 927 CB GLU A 51 -6.325 -1.735 8.970 1.00 20.00 C ATOM 928 CG GLU A 51 -6.296 -3.101 9.643 1.00 20.00 C ATOM 929 CD GLU A 51 -5.799 -3.053 11.072 1.00 20.00 C ATOM 930 OE1 GLU A 51 -6.609 -2.797 11.985 1.00 20.00 O ATOM 931 OE2 GLU A 51 -4.592 -3.293 11.293 1.00 20.00 O ATOM 0 H GLU A 51 -8.750 -2.206 9.013 1.00 20.00 H new ATOM 0 HA GLU A 51 -7.115 -0.595 10.617 1.00 20.00 H new ATOM 0 HB2 GLU A 51 -6.545 -1.871 7.911 1.00 20.00 H new ATOM 0 HB3 GLU A 51 -5.332 -1.291 9.035 1.00 20.00 H new ATOM 0 HG2 GLU A 51 -7.299 -3.527 9.628 1.00 20.00 H new ATOM 0 HG3 GLU A 51 -5.657 -3.770 9.066 1.00 20.00 H new ATOM 938 N ARG A 52 -8.045 0.704 7.761 1.00 20.00 N ATOM 939 CA ARG A 52 -8.064 1.916 6.955 1.00 20.00 C ATOM 940 C ARG A 52 -8.910 2.989 7.628 1.00 20.00 C ATOM 941 O ARG A 52 -8.505 4.149 7.714 1.00 20.00 O ATOM 942 CB ARG A 52 -8.607 1.620 5.555 1.00 20.00 C ATOM 943 CG ARG A 52 -7.696 0.737 4.716 1.00 20.00 C ATOM 944 CD ARG A 52 -6.375 1.428 4.418 1.00 20.00 C ATOM 945 NE ARG A 52 -6.579 2.703 3.733 1.00 20.00 N ATOM 946 CZ ARG A 52 -5.601 3.457 3.237 1.00 20.00 C ATOM 947 NH1 ARG A 52 -4.332 3.085 3.357 1.00 20.00 N ATOM 948 NH2 ARG A 52 -5.900 4.588 2.619 1.00 20.00 N ATOM 0 H ARG A 52 -8.683 -0.024 7.440 1.00 20.00 H new ATOM 0 HA ARG A 52 -7.042 2.282 6.863 1.00 20.00 H new ATOM 0 HB2 ARG A 52 -9.580 1.138 5.648 1.00 20.00 H new ATOM 0 HB3 ARG A 52 -8.767 2.562 5.031 1.00 20.00 H new ATOM 0 HG2 ARG A 52 -7.508 -0.199 5.242 1.00 20.00 H new ATOM 0 HG3 ARG A 52 -8.194 0.482 3.781 1.00 20.00 H new ATOM 0 HD2 ARG A 52 -5.833 1.597 5.349 1.00 20.00 H new ATOM 0 HD3 ARG A 52 -5.754 0.778 3.801 1.00 20.00 H new ATOM 0 HE ARG A 52 -7.537 3.038 3.628 1.00 20.00 H new ATOM 0 HH11 ARG A 52 -4.099 2.214 3.833 1.00 20.00 H new ATOM 0 HH12 ARG A 52 -3.590 3.671 2.973 1.00 20.00 H new ATOM 0 HH21 ARG A 52 -6.874 4.876 2.526 1.00 20.00 H new ATOM 0 HH22 ARG A 52 -5.156 5.172 2.236 1.00 20.00 H new ATOM 962 N PHE A 53 -10.078 2.592 8.118 1.00 20.00 N ATOM 963 CA PHE A 53 -10.971 3.514 8.807 1.00 20.00 C ATOM 964 C PHE A 53 -10.351 3.990 10.115 1.00 20.00 C ATOM 965 O PHE A 53 -10.715 5.042 10.632 1.00 20.00 O ATOM 966 CB PHE A 53 -12.328 2.861 9.073 1.00 20.00 C ATOM 967 CG PHE A 53 -13.145 2.633 7.831 1.00 20.00 C ATOM 968 CD1 PHE A 53 -13.661 3.704 7.118 1.00 20.00 C ATOM 969 CD2 PHE A 53 -13.395 1.348 7.377 1.00 20.00 C ATOM 970 CE1 PHE A 53 -14.410 3.497 5.975 1.00 20.00 C ATOM 971 CE2 PHE A 53 -14.144 1.135 6.236 1.00 20.00 C ATOM 972 CZ PHE A 53 -14.653 2.211 5.534 1.00 20.00 C ATOM 0 H PHE A 53 -10.429 1.637 8.051 1.00 20.00 H new ATOM 0 HA PHE A 53 -11.124 4.378 8.160 1.00 20.00 H new ATOM 0 HB2 PHE A 53 -12.169 1.905 9.573 1.00 20.00 H new ATOM 0 HB3 PHE A 53 -12.895 3.490 9.760 1.00 20.00 H new ATOM 0 HD1 PHE A 53 -13.476 4.712 7.460 1.00 20.00 H new ATOM 0 HD2 PHE A 53 -13.000 0.503 7.921 1.00 20.00 H new ATOM 0 HE1 PHE A 53 -14.805 4.340 5.427 1.00 20.00 H new ATOM 0 HE2 PHE A 53 -14.332 0.128 5.893 1.00 20.00 H new ATOM 0 HZ PHE A 53 -15.240 2.047 4.642 1.00 20.00 H new ATOM 982 N ALA A 54 -9.403 3.215 10.634 1.00 20.00 N ATOM 983 CA ALA A 54 -8.697 3.569 11.859 1.00 20.00 C ATOM 984 C ALA A 54 -8.002 4.921 11.724 1.00 20.00 C ATOM 985 O ALA A 54 -7.953 5.699 12.675 1.00 20.00 O ATOM 986 CB ALA A 54 -7.686 2.491 12.216 1.00 20.00 C ATOM 0 H ALA A 54 -9.105 2.331 10.221 1.00 20.00 H new ATOM 0 HA ALA A 54 -9.432 3.645 12.661 1.00 20.00 H new ATOM 0 HB1 ALA A 54 -7.166 2.769 13.133 1.00 20.00 H new ATOM 0 HB2 ALA A 54 -8.202 1.543 12.365 1.00 20.00 H new ATOM 0 HB3 ALA A 54 -6.963 2.387 11.407 1.00 20.00 H new ATOM 992 N LYS A 55 -7.480 5.198 10.532 1.00 20.00 N ATOM 993 CA LYS A 55 -6.805 6.464 10.266 1.00 20.00 C ATOM 994 C LYS A 55 -7.806 7.613 10.263 1.00 20.00 C ATOM 995 O LYS A 55 -7.524 8.703 10.760 1.00 20.00 O ATOM 996 CB LYS A 55 -6.079 6.424 8.918 1.00 20.00 C ATOM 997 CG LYS A 55 -5.066 5.299 8.785 1.00 20.00 C ATOM 998 CD LYS A 55 -4.300 5.394 7.473 1.00 20.00 C ATOM 999 CE LYS A 55 -3.505 6.690 7.379 1.00 20.00 C ATOM 1000 NZ LYS A 55 -2.747 6.799 6.106 1.00 20.00 N ATOM 0 H LYS A 55 -7.512 4.562 9.735 1.00 20.00 H new ATOM 0 HA LYS A 55 -6.074 6.622 11.059 1.00 20.00 H new ATOM 0 HB2 LYS A 55 -6.819 6.327 8.123 1.00 20.00 H new ATOM 0 HB3 LYS A 55 -5.570 7.375 8.765 1.00 20.00 H new ATOM 0 HG2 LYS A 55 -4.366 5.337 9.620 1.00 20.00 H new ATOM 0 HG3 LYS A 55 -5.578 4.338 8.841 1.00 20.00 H new ATOM 0 HD2 LYS A 55 -3.623 4.544 7.384 1.00 20.00 H new ATOM 0 HD3 LYS A 55 -4.998 5.334 6.638 1.00 20.00 H new ATOM 0 HE2 LYS A 55 -4.185 7.537 7.467 1.00 20.00 H new ATOM 0 HE3 LYS A 55 -2.811 6.749 8.218 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 -2.223 7.697 6.090 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 -2.078 6.006 6.031 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 -3.409 6.770 5.304 1.00 20.00 H new ATOM 1014 N MET A 56 -8.985 7.348 9.721 1.00 20.00 N ATOM 1015 CA MET A 56 -10.026 8.362 9.604 1.00 20.00 C ATOM 1016 C MET A 56 -10.755 8.528 10.929 1.00 20.00 C ATOM 1017 O MET A 56 -11.451 9.516 11.156 1.00 20.00 O ATOM 1018 CB MET A 56 -11.020 7.968 8.510 1.00 20.00 C ATOM 1019 CG MET A 56 -10.387 7.814 7.134 1.00 20.00 C ATOM 1020 SD MET A 56 -11.526 7.137 5.910 1.00 20.00 S ATOM 1021 CE MET A 56 -12.842 8.352 5.953 1.00 20.00 C ATOM 0 H MET A 56 -9.247 6.434 9.353 1.00 20.00 H new ATOM 0 HA MET A 56 -9.560 9.311 9.339 1.00 20.00 H new ATOM 0 HB2 MET A 56 -11.498 7.029 8.787 1.00 20.00 H new ATOM 0 HB3 MET A 56 -11.805 8.722 8.456 1.00 20.00 H new ATOM 0 HG2 MET A 56 -10.030 8.786 6.793 1.00 20.00 H new ATOM 0 HG3 MET A 56 -9.516 7.164 7.211 1.00 20.00 H new ATOM 0 HE1 MET A 56 -13.492 8.215 5.089 1.00 20.00 H new ATOM 0 HE2 MET A 56 -13.422 8.228 6.867 1.00 20.00 H new ATOM 0 HE3 MET A 56 -12.413 9.354 5.928 1.00 20.00 H new ATOM 1031 N ARG A 57 -10.579 7.552 11.802 1.00 20.00 N ATOM 1032 CA ARG A 57 -11.228 7.546 13.103 1.00 20.00 C ATOM 1033 C ARG A 57 -10.365 8.277 14.129 1.00 20.00 C ATOM 1034 O ARG A 57 -10.740 8.412 15.294 1.00 20.00 O ATOM 1035 CB ARG A 57 -11.478 6.098 13.535 1.00 20.00 C ATOM 1036 CG ARG A 57 -12.474 5.939 14.672 1.00 20.00 C ATOM 1037 CD ARG A 57 -12.719 4.471 14.970 1.00 20.00 C ATOM 1038 NE ARG A 57 -13.693 4.266 16.040 1.00 20.00 N ATOM 1039 CZ ARG A 57 -13.865 3.104 16.667 1.00 20.00 C ATOM 1040 NH1 ARG A 57 -13.085 2.069 16.378 1.00 20.00 N ATOM 1041 NH2 ARG A 57 -14.808 2.982 17.593 1.00 20.00 N ATOM 0 H ARG A 57 -9.983 6.742 11.630 1.00 20.00 H new ATOM 0 HA ARG A 57 -12.183 8.067 13.036 1.00 20.00 H new ATOM 0 HB2 ARG A 57 -11.836 5.533 12.674 1.00 20.00 H new ATOM 0 HB3 ARG A 57 -10.529 5.654 13.836 1.00 20.00 H new ATOM 0 HG2 ARG A 57 -12.097 6.438 15.565 1.00 20.00 H new ATOM 0 HG3 ARG A 57 -13.414 6.424 14.409 1.00 20.00 H new ATOM 0 HD2 ARG A 57 -13.070 3.975 14.065 1.00 20.00 H new ATOM 0 HD3 ARG A 57 -11.776 3.999 15.247 1.00 20.00 H new ATOM 0 HE ARG A 57 -14.273 5.056 16.322 1.00 20.00 H new ATOM 0 HH11 ARG A 57 -12.352 2.163 15.675 1.00 20.00 H new ATOM 0 HH12 ARG A 57 -13.218 1.180 16.859 1.00 20.00 H new ATOM 0 HH21 ARG A 57 -15.401 3.779 17.825 1.00 20.00 H new ATOM 0 HH22 ARG A 57 -14.939 2.092 18.073 1.00 20.00 H new