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 K(o=0,f=-0.79) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 74:sc= 1.11 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc=-0.000789 X(o=-0.00079,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -131:sc= 0.993 (180deg=-0.841) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 MET CE :methyl -121:sc= -0.545 (180deg=-0.789) USER MOD Single : A 55 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.039) USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 364 N GLU A 16 -31.251 0.001 2.565 1.00 20.00 N ATOM 365 CA GLU A 16 -31.033 -0.977 1.505 1.00 20.00 C ATOM 366 C GLU A 16 -29.622 -1.576 1.553 1.00 20.00 C ATOM 367 O GLU A 16 -29.471 -2.793 1.649 1.00 20.00 O ATOM 368 CB GLU A 16 -31.324 -0.356 0.123 1.00 20.00 C ATOM 369 CG GLU A 16 -30.380 0.766 -0.311 1.00 20.00 C ATOM 370 CD GLU A 16 -30.372 1.953 0.632 1.00 20.00 C ATOM 371 OE1 GLU A 16 -31.352 2.726 0.637 1.00 20.00 O ATOM 372 OE2 GLU A 16 -29.386 2.109 1.383 1.00 20.00 O ATOM 0 HA GLU A 16 -31.732 -1.797 1.670 1.00 20.00 H new ATOM 0 HB2 GLU A 16 -31.287 -1.147 -0.626 1.00 20.00 H new ATOM 0 HB3 GLU A 16 -32.343 0.032 0.126 1.00 20.00 H new ATOM 0 HG2 GLU A 16 -29.368 0.368 -0.389 1.00 20.00 H new ATOM 0 HG3 GLU A 16 -30.667 1.106 -1.306 1.00 20.00 H new ATOM 379 N GLN A 17 -28.600 -0.723 1.537 1.00 20.00 N ATOM 380 CA GLN A 17 -27.215 -1.186 1.449 1.00 20.00 C ATOM 381 C GLN A 17 -26.799 -1.980 2.686 1.00 20.00 C ATOM 382 O GLN A 17 -25.933 -2.852 2.609 1.00 20.00 O ATOM 383 CB GLN A 17 -26.259 -0.008 1.224 1.00 20.00 C ATOM 384 CG GLN A 17 -26.252 1.017 2.347 1.00 20.00 C ATOM 385 CD GLN A 17 -25.303 2.165 2.070 1.00 20.00 C ATOM 386 OE1 GLN A 17 -25.063 2.521 0.916 1.00 20.00 O ATOM 387 NE2 GLN A 17 -24.758 2.758 3.121 1.00 20.00 N ATOM 0 H GLN A 17 -28.703 0.291 1.584 1.00 20.00 H new ATOM 0 HA GLN A 17 -27.154 -1.856 0.591 1.00 20.00 H new ATOM 0 HB2 GLN A 17 -25.248 -0.395 1.095 1.00 20.00 H new ATOM 0 HB3 GLN A 17 -26.530 0.492 0.294 1.00 20.00 H new ATOM 0 HG2 GLN A 17 -27.260 1.407 2.486 1.00 20.00 H new ATOM 0 HG3 GLN A 17 -25.967 0.530 3.279 1.00 20.00 H new ATOM 0 HE21 GLN A 17 -24.982 2.434 4.062 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -24.115 3.539 2.990 1.00 20.00 H new ATOM 396 N GLU A 18 -27.424 -1.690 3.818 1.00 20.00 N ATOM 397 CA GLU A 18 -27.127 -2.410 5.051 1.00 20.00 C ATOM 398 C GLU A 18 -27.735 -3.807 4.994 1.00 20.00 C ATOM 399 O GLU A 18 -27.069 -4.801 5.285 1.00 20.00 O ATOM 400 CB GLU A 18 -27.655 -1.643 6.270 1.00 20.00 C ATOM 401 CG GLU A 18 -27.389 -2.332 7.601 1.00 20.00 C ATOM 402 CD GLU A 18 -27.977 -1.576 8.773 1.00 20.00 C ATOM 403 OE1 GLU A 18 -29.209 -1.647 8.967 1.00 20.00 O ATOM 404 OE2 GLU A 18 -27.211 -0.909 9.503 1.00 20.00 O ATOM 0 H GLU A 18 -28.136 -0.966 3.910 1.00 20.00 H new ATOM 0 HA GLU A 18 -26.045 -2.498 5.152 1.00 20.00 H new ATOM 0 HB2 GLU A 18 -27.199 -0.653 6.288 1.00 20.00 H new ATOM 0 HB3 GLU A 18 -28.729 -1.497 6.157 1.00 20.00 H new ATOM 0 HG2 GLU A 18 -27.807 -3.338 7.575 1.00 20.00 H new ATOM 0 HG3 GLU A 18 -26.313 -2.437 7.743 1.00 20.00 H new ATOM 411 N ASN A 19 -28.993 -3.875 4.579 1.00 20.00 N ATOM 412 CA ASN A 19 -29.691 -5.152 4.469 1.00 20.00 C ATOM 413 C ASN A 19 -29.093 -5.994 3.349 1.00 20.00 C ATOM 414 O ASN A 19 -28.996 -7.215 3.463 1.00 20.00 O ATOM 415 CB ASN A 19 -31.192 -4.946 4.229 1.00 20.00 C ATOM 416 CG ASN A 19 -31.931 -4.484 5.473 1.00 20.00 C ATOM 417 OD1 ASN A 19 -32.395 -5.299 6.269 1.00 20.00 O ATOM 418 ND2 ASN A 19 -32.058 -3.177 5.651 1.00 20.00 N ATOM 0 H ASN A 19 -29.551 -3.064 4.313 1.00 20.00 H new ATOM 0 HA ASN A 19 -29.566 -5.681 5.414 1.00 20.00 H new ATOM 0 HB2 ASN A 19 -31.331 -4.211 3.436 1.00 20.00 H new ATOM 0 HB3 ASN A 19 -31.630 -5.880 3.878 1.00 20.00 H new ATOM 0 HD21 ASN A 19 -32.553 -2.819 6.468 1.00 20.00 H new ATOM 0 HD22 ASN A 19 -31.661 -2.529 4.971 1.00 20.00 H new ATOM 425 N SER A 20 -28.669 -5.333 2.276 1.00 20.00 N ATOM 426 CA SER A 20 -28.050 -6.022 1.152 1.00 20.00 C ATOM 427 C SER A 20 -26.742 -6.677 1.577 1.00 20.00 C ATOM 428 O SER A 20 -26.398 -7.757 1.104 1.00 20.00 O ATOM 429 CB SER A 20 -27.807 -5.050 -0.009 1.00 20.00 C ATOM 430 OG SER A 20 -29.032 -4.500 -0.472 1.00 20.00 O ATOM 0 H SER A 20 -28.743 -4.322 2.163 1.00 20.00 H new ATOM 0 HA SER A 20 -28.732 -6.802 0.814 1.00 20.00 H new ATOM 0 HB2 SER A 20 -27.143 -4.249 0.315 1.00 20.00 H new ATOM 0 HB3 SER A 20 -27.305 -5.570 -0.825 1.00 20.00 H new ATOM 0 HG SER A 20 -29.362 -3.844 0.177 1.00 20.00 H new ATOM 436 N TYR A 21 -26.025 -6.036 2.492 1.00 20.00 N ATOM 437 CA TYR A 21 -24.768 -6.582 2.980 1.00 20.00 C ATOM 438 C TYR A 21 -25.039 -7.815 3.835 1.00 20.00 C ATOM 439 O TYR A 21 -24.253 -8.766 3.848 1.00 20.00 O ATOM 440 CB TYR A 21 -23.995 -5.531 3.782 1.00 20.00 C ATOM 441 CG TYR A 21 -22.543 -5.898 4.014 1.00 20.00 C ATOM 442 CD1 TYR A 21 -21.579 -5.626 3.050 1.00 20.00 C ATOM 443 CD2 TYR A 21 -22.138 -6.522 5.189 1.00 20.00 C ATOM 444 CE1 TYR A 21 -20.255 -5.963 3.249 1.00 20.00 C ATOM 445 CE2 TYR A 21 -20.814 -6.861 5.395 1.00 20.00 C ATOM 446 CZ TYR A 21 -19.878 -6.581 4.421 1.00 20.00 C ATOM 447 OH TYR A 21 -18.560 -6.920 4.621 1.00 20.00 O ATOM 0 H TYR A 21 -26.291 -5.144 2.908 1.00 20.00 H new ATOM 0 HA TYR A 21 -24.155 -6.870 2.126 1.00 20.00 H new ATOM 0 HB2 TYR A 21 -24.041 -4.577 3.256 1.00 20.00 H new ATOM 0 HB3 TYR A 21 -24.484 -5.388 4.745 1.00 20.00 H new ATOM 0 HD1 TYR A 21 -21.871 -5.143 2.129 1.00 20.00 H new ATOM 0 HD2 TYR A 21 -22.869 -6.745 5.952 1.00 20.00 H new ATOM 0 HE1 TYR A 21 -19.519 -5.743 2.490 1.00 20.00 H new ATOM 0 HE2 TYR A 21 -20.514 -7.343 6.314 1.00 20.00 H new ATOM 0 HH TYR A 21 -18.461 -7.347 5.498 1.00 20.00 H new ATOM 457 N ASN A 22 -26.170 -7.804 4.529 1.00 20.00 N ATOM 458 CA ASN A 22 -26.575 -8.943 5.343 1.00 20.00 C ATOM 459 C ASN A 22 -26.962 -10.113 4.444 1.00 20.00 C ATOM 460 O ASN A 22 -26.755 -11.275 4.794 1.00 20.00 O ATOM 461 CB ASN A 22 -27.741 -8.570 6.265 1.00 20.00 C ATOM 462 CG ASN A 22 -28.055 -9.660 7.275 1.00 20.00 C ATOM 463 OD1 ASN A 22 -27.477 -9.696 8.361 1.00 20.00 O ATOM 464 ND2 ASN A 22 -28.975 -10.551 6.934 1.00 20.00 N ATOM 0 H ASN A 22 -26.822 -7.020 4.545 1.00 20.00 H new ATOM 0 HA ASN A 22 -25.732 -9.238 5.968 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -27.501 -7.647 6.794 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -28.627 -8.371 5.662 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -29.225 -11.299 7.581 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -29.433 -10.489 6.025 1.00 20.00 H new ATOM 471 N GLU A 23 -27.512 -9.798 3.273 1.00 20.00 N ATOM 472 CA GLU A 23 -27.831 -10.816 2.278 1.00 20.00 C ATOM 473 C GLU A 23 -26.566 -11.538 1.831 1.00 20.00 C ATOM 474 O GLU A 23 -26.585 -12.741 1.561 1.00 20.00 O ATOM 475 CB GLU A 23 -28.528 -10.200 1.061 1.00 20.00 C ATOM 476 CG GLU A 23 -29.917 -9.657 1.350 1.00 20.00 C ATOM 477 CD GLU A 23 -30.626 -9.184 0.098 1.00 20.00 C ATOM 478 OE1 GLU A 23 -31.095 -10.040 -0.686 1.00 20.00 O ATOM 479 OE2 GLU A 23 -30.721 -7.959 -0.114 1.00 20.00 O ATOM 0 H GLU A 23 -27.745 -8.846 2.991 1.00 20.00 H new ATOM 0 HA GLU A 23 -28.510 -11.532 2.742 1.00 20.00 H new ATOM 0 HB2 GLU A 23 -27.908 -9.393 0.671 1.00 20.00 H new ATOM 0 HB3 GLU A 23 -28.600 -10.954 0.277 1.00 20.00 H new ATOM 0 HG2 GLU A 23 -30.514 -10.432 1.831 1.00 20.00 H new ATOM 0 HG3 GLU A 23 -29.841 -8.829 2.055 1.00 20.00 H new ATOM 486 N TRP A 24 -25.469 -10.797 1.752 1.00 20.00 N ATOM 487 CA TRP A 24 -24.176 -11.377 1.411 1.00 20.00 C ATOM 488 C TRP A 24 -23.658 -12.231 2.563 1.00 20.00 C ATOM 489 O TRP A 24 -23.040 -13.270 2.349 1.00 20.00 O ATOM 490 CB TRP A 24 -23.162 -10.280 1.060 1.00 20.00 C ATOM 491 CG TRP A 24 -23.410 -9.624 -0.268 1.00 20.00 C ATOM 492 CD1 TRP A 24 -24.603 -9.174 -0.750 1.00 20.00 C ATOM 493 CD2 TRP A 24 -22.436 -9.338 -1.279 1.00 20.00 C ATOM 494 NE1 TRP A 24 -24.434 -8.625 -1.997 1.00 20.00 N ATOM 495 CE2 TRP A 24 -23.112 -8.716 -2.345 1.00 20.00 C ATOM 496 CE3 TRP A 24 -21.060 -9.548 -1.387 1.00 20.00 C ATOM 497 CZ2 TRP A 24 -22.457 -8.303 -3.504 1.00 20.00 C ATOM 498 CZ3 TRP A 24 -20.411 -9.138 -2.536 1.00 20.00 C ATOM 499 CH2 TRP A 24 -21.109 -8.521 -3.580 1.00 20.00 C ATOM 0 H TRP A 24 -25.448 -9.791 1.920 1.00 20.00 H new ATOM 0 HA TRP A 24 -24.307 -12.013 0.535 1.00 20.00 H new ATOM 0 HB2 TRP A 24 -23.181 -9.518 1.840 1.00 20.00 H new ATOM 0 HB3 TRP A 24 -22.161 -10.711 1.060 1.00 20.00 H new ATOM 0 HD1 TRP A 24 -25.545 -9.240 -0.226 1.00 20.00 H new ATOM 0 HE1 TRP A 24 -25.172 -8.216 -2.570 1.00 20.00 H new ATOM 0 HE3 TRP A 24 -20.512 -10.023 -0.586 1.00 20.00 H new ATOM 0 HZ2 TRP A 24 -22.994 -7.828 -4.312 1.00 20.00 H new ATOM 0 HZ3 TRP A 24 -19.347 -9.297 -2.630 1.00 20.00 H new ATOM 0 HH2 TRP A 24 -20.572 -8.210 -4.464 1.00 20.00 H new ATOM 510 N LEU A 25 -23.940 -11.793 3.787 1.00 20.00 N ATOM 511 CA LEU A 25 -23.539 -12.531 4.983 1.00 20.00 C ATOM 512 C LEU A 25 -24.315 -13.847 5.057 1.00 20.00 C ATOM 513 O LEU A 25 -23.768 -14.894 5.401 1.00 20.00 O ATOM 514 CB LEU A 25 -23.808 -11.681 6.236 1.00 20.00 C ATOM 515 CG LEU A 25 -22.784 -11.791 7.380 1.00 20.00 C ATOM 516 CD1 LEU A 25 -22.632 -13.227 7.859 1.00 20.00 C ATOM 517 CD2 LEU A 25 -21.439 -11.220 6.952 1.00 20.00 C ATOM 0 H LEU A 25 -24.446 -10.928 3.978 1.00 20.00 H new ATOM 0 HA LEU A 25 -22.473 -12.751 4.933 1.00 20.00 H new ATOM 0 HB2 LEU A 25 -23.867 -10.636 5.932 1.00 20.00 H new ATOM 0 HB3 LEU A 25 -24.787 -11.955 6.629 1.00 20.00 H new ATOM 0 HG LEU A 25 -23.160 -11.204 8.218 1.00 20.00 H new ATOM 0 HD11 LEU A 25 -21.901 -13.266 8.667 1.00 20.00 H new ATOM 0 HD12 LEU A 25 -23.593 -13.593 8.221 1.00 20.00 H new ATOM 0 HD13 LEU A 25 -22.293 -13.852 7.033 1.00 20.00 H new ATOM 0 HD21 LEU A 25 -20.729 -11.307 7.774 1.00 20.00 H new ATOM 0 HD22 LEU A 25 -21.066 -11.774 6.090 1.00 20.00 H new ATOM 0 HD23 LEU A 25 -21.558 -10.170 6.685 1.00 20.00 H new ATOM 529 N ARG A 26 -25.594 -13.786 4.715 1.00 20.00 N ATOM 530 CA ARG A 26 -26.444 -14.970 4.692 1.00 20.00 C ATOM 531 C ARG A 26 -25.996 -15.935 3.595 1.00 20.00 C ATOM 532 O ARG A 26 -26.166 -17.150 3.707 1.00 20.00 O ATOM 533 CB ARG A 26 -27.904 -14.556 4.475 1.00 20.00 C ATOM 534 CG ARG A 26 -28.893 -15.712 4.515 1.00 20.00 C ATOM 535 CD ARG A 26 -30.321 -15.226 4.317 1.00 20.00 C ATOM 536 NE ARG A 26 -30.503 -14.549 3.032 1.00 20.00 N ATOM 537 CZ ARG A 26 -31.417 -13.602 2.811 1.00 20.00 C ATOM 538 NH1 ARG A 26 -32.230 -13.214 3.786 1.00 20.00 N ATOM 539 NH2 ARG A 26 -31.515 -13.041 1.613 1.00 20.00 N ATOM 0 H ARG A 26 -26.069 -12.924 4.448 1.00 20.00 H new ATOM 0 HA ARG A 26 -26.358 -15.482 5.650 1.00 20.00 H new ATOM 0 HB2 ARG A 26 -28.181 -13.829 5.238 1.00 20.00 H new ATOM 0 HB3 ARG A 26 -27.988 -14.054 3.511 1.00 20.00 H new ATOM 0 HG2 ARG A 26 -28.642 -16.435 3.739 1.00 20.00 H new ATOM 0 HG3 ARG A 26 -28.812 -16.229 5.471 1.00 20.00 H new ATOM 0 HD2 ARG A 26 -31.003 -16.074 4.378 1.00 20.00 H new ATOM 0 HD3 ARG A 26 -30.586 -14.544 5.125 1.00 20.00 H new ATOM 0 HE ARG A 26 -29.894 -14.817 2.259 1.00 20.00 H new ATOM 0 HH11 ARG A 26 -32.158 -13.640 4.710 1.00 20.00 H new ATOM 0 HH12 ARG A 26 -32.927 -12.490 3.611 1.00 20.00 H new ATOM 0 HH21 ARG A 26 -30.892 -13.333 0.860 1.00 20.00 H new ATOM 0 HH22 ARG A 26 -32.214 -12.317 1.444 1.00 20.00 H new ATOM 553 N ALA A 27 -25.386 -15.388 2.552 1.00 20.00 N ATOM 554 CA ALA A 27 -24.931 -16.182 1.418 1.00 20.00 C ATOM 555 C ALA A 27 -23.577 -16.825 1.697 1.00 20.00 C ATOM 556 O ALA A 27 -23.026 -17.530 0.850 1.00 20.00 O ATOM 557 CB ALA A 27 -24.854 -15.318 0.171 1.00 20.00 C ATOM 0 H ALA A 27 -25.194 -14.390 2.468 1.00 20.00 H new ATOM 0 HA ALA A 27 -25.654 -16.981 1.256 1.00 20.00 H new ATOM 0 HB1 ALA A 27 -24.513 -15.922 -0.670 1.00 20.00 H new ATOM 0 HB2 ALA A 27 -25.840 -14.911 -0.051 1.00 20.00 H new ATOM 0 HB3 ALA A 27 -24.153 -14.500 0.338 1.00 20.00 H new ATOM 563 N LYS A 28 -23.042 -16.573 2.885 1.00 20.00 N ATOM 564 CA LYS A 28 -21.751 -17.125 3.274 1.00 20.00 C ATOM 565 C LYS A 28 -21.913 -18.509 3.887 1.00 20.00 C ATOM 566 O LYS A 28 -20.935 -19.232 4.086 1.00 20.00 O ATOM 567 CB LYS A 28 -21.049 -16.196 4.262 1.00 20.00 C ATOM 568 CG LYS A 28 -20.669 -14.852 3.665 1.00 20.00 C ATOM 569 CD LYS A 28 -19.964 -13.975 4.682 1.00 20.00 C ATOM 570 CE LYS A 28 -19.556 -12.641 4.078 1.00 20.00 C ATOM 571 NZ LYS A 28 -18.717 -12.816 2.866 1.00 20.00 N ATOM 0 H LYS A 28 -23.483 -15.989 3.596 1.00 20.00 H new ATOM 0 HA LYS A 28 -21.140 -17.215 2.376 1.00 20.00 H new ATOM 0 HB2 LYS A 28 -21.701 -16.032 5.120 1.00 20.00 H new ATOM 0 HB3 LYS A 28 -20.150 -16.687 4.634 1.00 20.00 H new ATOM 0 HG2 LYS A 28 -20.020 -15.005 2.803 1.00 20.00 H new ATOM 0 HG3 LYS A 28 -21.564 -14.346 3.304 1.00 20.00 H new ATOM 0 HD2 LYS A 28 -20.621 -13.804 5.535 1.00 20.00 H new ATOM 0 HD3 LYS A 28 -19.081 -14.491 5.059 1.00 20.00 H new ATOM 0 HE2 LYS A 28 -20.449 -12.070 3.822 1.00 20.00 H new ATOM 0 HE3 LYS A 28 -19.007 -12.060 4.819 1.00 20.00 H new ATOM 0 HZ1 LYS A 28 -17.872 -12.214 2.939 1.00 20.00 H new ATOM 0 HZ2 LYS A 28 -18.427 -13.811 2.785 1.00 20.00 H new ATOM 0 HZ3 LYS A 28 -19.263 -12.545 2.024 1.00 20.00 H new ATOM 585 N VAL A 29 -23.151 -18.869 4.191 1.00 20.00 N ATOM 586 CA VAL A 29 -23.448 -20.193 4.710 1.00 20.00 C ATOM 587 C VAL A 29 -23.182 -21.240 3.634 1.00 20.00 C ATOM 588 O VAL A 29 -22.629 -22.302 3.921 1.00 20.00 O ATOM 589 CB VAL A 29 -24.909 -20.300 5.196 1.00 20.00 C ATOM 590 CG1 VAL A 29 -25.197 -21.691 5.738 1.00 20.00 C ATOM 591 CG2 VAL A 29 -25.200 -19.243 6.252 1.00 20.00 C ATOM 0 H VAL A 29 -23.965 -18.263 4.087 1.00 20.00 H new ATOM 0 HA VAL A 29 -22.798 -20.371 5.567 1.00 20.00 H new ATOM 0 HB VAL A 29 -25.565 -20.125 4.343 1.00 20.00 H new ATOM 0 HG11 VAL A 29 -26.232 -21.743 6.075 1.00 20.00 H new ATOM 0 HG12 VAL A 29 -25.033 -22.429 4.952 1.00 20.00 H new ATOM 0 HG13 VAL A 29 -24.532 -21.900 6.576 1.00 20.00 H new ATOM 0 HG21 VAL A 29 -26.235 -19.334 6.583 1.00 20.00 H new ATOM 0 HG22 VAL A 29 -24.533 -19.385 7.103 1.00 20.00 H new ATOM 0 HG23 VAL A 29 -25.041 -18.252 5.828 1.00 20.00 H new ATOM 772 N HIS A 42 -15.184 -28.018 -13.856 1.00 20.00 N ATOM 773 CA HIS A 42 -14.256 -27.511 -12.849 1.00 20.00 C ATOM 774 C HIS A 42 -13.383 -26.394 -13.402 1.00 20.00 C ATOM 775 O HIS A 42 -13.030 -25.463 -12.682 1.00 20.00 O ATOM 776 CB HIS A 42 -13.369 -28.637 -12.308 1.00 20.00 C ATOM 777 CG HIS A 42 -14.097 -29.612 -11.436 1.00 20.00 C ATOM 778 ND1 HIS A 42 -14.114 -29.518 -10.063 1.00 20.00 N ATOM 779 CD2 HIS A 42 -14.832 -30.708 -11.746 1.00 20.00 C ATOM 780 CE1 HIS A 42 -14.825 -30.510 -9.564 1.00 20.00 C ATOM 781 NE2 HIS A 42 -15.271 -31.245 -10.564 1.00 20.00 N ATOM 0 HA HIS A 42 -14.857 -27.106 -12.035 1.00 20.00 H new ATOM 0 HB2 HIS A 42 -12.927 -29.174 -13.147 1.00 20.00 H new ATOM 0 HB3 HIS A 42 -12.547 -28.199 -11.741 1.00 20.00 H new ATOM 0 HD2 HIS A 42 -15.034 -31.087 -12.737 1.00 20.00 H new ATOM 0 HE1 HIS A 42 -15.010 -30.690 -8.515 1.00 20.00 H new ATOM 0 HE2 HIS A 42 -15.850 -32.080 -10.472 1.00 20.00 H new ATOM 790 N ASP A 43 -13.055 -26.482 -14.685 1.00 20.00 N ATOM 791 CA ASP A 43 -12.203 -25.486 -15.331 1.00 20.00 C ATOM 792 C ASP A 43 -12.853 -24.111 -15.287 1.00 20.00 C ATOM 793 O ASP A 43 -12.176 -23.094 -15.122 1.00 20.00 O ATOM 794 CB ASP A 43 -11.909 -25.891 -16.779 1.00 20.00 C ATOM 795 CG ASP A 43 -11.032 -24.888 -17.504 1.00 20.00 C ATOM 796 OD1 ASP A 43 -9.801 -24.907 -17.296 1.00 20.00 O ATOM 797 OD2 ASP A 43 -11.568 -24.094 -18.305 1.00 20.00 O ATOM 0 H ASP A 43 -13.366 -27.233 -15.301 1.00 20.00 H new ATOM 0 HA ASP A 43 -11.261 -25.437 -14.785 1.00 20.00 H new ATOM 0 HB2 ASP A 43 -11.421 -26.866 -16.787 1.00 20.00 H new ATOM 0 HB3 ASP A 43 -12.850 -26.001 -17.319 1.00 20.00 H new ATOM 802 N GLU A 44 -14.176 -24.088 -15.401 1.00 20.00 N ATOM 803 CA GLU A 44 -14.922 -22.843 -15.352 1.00 20.00 C ATOM 804 C GLU A 44 -15.089 -22.380 -13.912 1.00 20.00 C ATOM 805 O GLU A 44 -14.989 -21.188 -13.617 1.00 20.00 O ATOM 806 CB GLU A 44 -16.292 -23.006 -16.017 1.00 20.00 C ATOM 807 CG GLU A 44 -17.141 -21.747 -15.966 1.00 20.00 C ATOM 808 CD GLU A 44 -18.398 -21.857 -16.797 1.00 20.00 C ATOM 809 OE1 GLU A 44 -18.312 -21.702 -18.033 1.00 20.00 O ATOM 810 OE2 GLU A 44 -19.481 -22.091 -16.224 1.00 20.00 O ATOM 0 H GLU A 44 -14.752 -24.920 -15.528 1.00 20.00 H new ATOM 0 HA GLU A 44 -14.360 -22.087 -15.900 1.00 20.00 H new ATOM 0 HB2 GLU A 44 -16.150 -23.298 -17.058 1.00 20.00 H new ATOM 0 HB3 GLU A 44 -16.830 -23.818 -15.529 1.00 20.00 H new ATOM 0 HG2 GLU A 44 -17.412 -21.538 -14.931 1.00 20.00 H new ATOM 0 HG3 GLU A 44 -16.551 -20.901 -16.318 1.00 20.00 H new ATOM 817 N VAL A 45 -15.326 -23.329 -13.014 1.00 20.00 N ATOM 818 CA VAL A 45 -15.499 -23.016 -11.601 1.00 20.00 C ATOM 819 C VAL A 45 -14.250 -22.347 -11.047 1.00 20.00 C ATOM 820 O VAL A 45 -14.323 -21.273 -10.459 1.00 20.00 O ATOM 821 CB VAL A 45 -15.812 -24.276 -10.770 1.00 20.00 C ATOM 822 CG1 VAL A 45 -15.977 -23.925 -9.300 1.00 20.00 C ATOM 823 CG2 VAL A 45 -17.055 -24.969 -11.295 1.00 20.00 C ATOM 0 H VAL A 45 -15.403 -24.321 -13.239 1.00 20.00 H new ATOM 0 HA VAL A 45 -16.346 -22.335 -11.525 1.00 20.00 H new ATOM 0 HB VAL A 45 -14.971 -24.962 -10.865 1.00 20.00 H new ATOM 0 HG11 VAL A 45 -16.197 -24.829 -8.733 1.00 20.00 H new ATOM 0 HG12 VAL A 45 -15.055 -23.478 -8.927 1.00 20.00 H new ATOM 0 HG13 VAL A 45 -16.797 -23.216 -9.185 1.00 20.00 H new ATOM 0 HG21 VAL A 45 -17.258 -25.856 -10.695 1.00 20.00 H new ATOM 0 HG22 VAL A 45 -17.904 -24.288 -11.235 1.00 20.00 H new ATOM 0 HG23 VAL A 45 -16.897 -25.262 -12.333 1.00 20.00 H new ATOM 833 N GLU A 46 -13.102 -22.974 -11.271 1.00 20.00 N ATOM 834 CA GLU A 46 -11.824 -22.445 -10.798 1.00 20.00 C ATOM 835 C GLU A 46 -11.539 -21.070 -11.397 1.00 20.00 C ATOM 836 O GLU A 46 -10.815 -20.263 -10.811 1.00 20.00 O ATOM 837 CB GLU A 46 -10.688 -23.401 -11.156 1.00 20.00 C ATOM 838 CG GLU A 46 -10.850 -24.792 -10.572 1.00 20.00 C ATOM 839 CD GLU A 46 -10.784 -24.800 -9.062 1.00 20.00 C ATOM 840 OE1 GLU A 46 -9.664 -24.711 -8.513 1.00 20.00 O ATOM 841 OE2 GLU A 46 -11.844 -24.907 -8.416 1.00 20.00 O ATOM 0 H GLU A 46 -13.028 -23.855 -11.780 1.00 20.00 H new ATOM 0 HA GLU A 46 -11.888 -22.346 -9.714 1.00 20.00 H new ATOM 0 HB2 GLU A 46 -10.620 -23.479 -12.241 1.00 20.00 H new ATOM 0 HB3 GLU A 46 -9.746 -22.978 -10.807 1.00 20.00 H new ATOM 0 HG2 GLU A 46 -11.805 -25.207 -10.892 1.00 20.00 H new ATOM 0 HG3 GLU A 46 -10.070 -25.442 -10.969 1.00 20.00 H new ATOM 848 N ARG A 47 -12.109 -20.812 -12.566 1.00 20.00 N ATOM 849 CA ARG A 47 -11.904 -19.546 -13.255 1.00 20.00 C ATOM 850 C ARG A 47 -12.805 -18.461 -12.674 1.00 20.00 C ATOM 851 O ARG A 47 -12.341 -17.370 -12.337 1.00 20.00 O ATOM 852 CB ARG A 47 -12.179 -19.708 -14.756 1.00 20.00 C ATOM 853 CG ARG A 47 -11.946 -18.440 -15.565 1.00 20.00 C ATOM 854 CD ARG A 47 -10.487 -18.020 -15.535 1.00 20.00 C ATOM 855 NE ARG A 47 -10.268 -16.736 -16.194 1.00 20.00 N ATOM 856 CZ ARG A 47 -9.079 -16.315 -16.621 1.00 20.00 C ATOM 857 NH1 ARG A 47 -8.010 -17.089 -16.488 1.00 20.00 N ATOM 858 NH2 ARG A 47 -8.961 -15.122 -17.188 1.00 20.00 N ATOM 0 H ARG A 47 -12.719 -21.465 -13.058 1.00 20.00 H new ATOM 0 HA ARG A 47 -10.866 -19.245 -13.114 1.00 20.00 H new ATOM 0 HB2 ARG A 47 -11.542 -20.500 -15.149 1.00 20.00 H new ATOM 0 HB3 ARG A 47 -13.211 -20.031 -14.894 1.00 20.00 H new ATOM 0 HG2 ARG A 47 -12.257 -18.603 -16.597 1.00 20.00 H new ATOM 0 HG3 ARG A 47 -12.565 -17.635 -15.169 1.00 20.00 H new ATOM 0 HD2 ARG A 47 -10.150 -17.957 -14.500 1.00 20.00 H new ATOM 0 HD3 ARG A 47 -9.881 -18.784 -16.022 1.00 20.00 H new ATOM 0 HE ARG A 47 -11.073 -16.126 -16.336 1.00 20.00 H new ATOM 0 HH11 ARG A 47 -8.097 -18.010 -16.058 1.00 20.00 H new ATOM 0 HH12 ARG A 47 -7.101 -16.764 -16.816 1.00 20.00 H new ATOM 0 HH21 ARG A 47 -9.781 -14.526 -17.297 1.00 20.00 H new ATOM 0 HH22 ARG A 47 -8.050 -14.800 -17.515 1.00 20.00 H new ATOM 872 N ARG A 48 -14.090 -18.769 -12.553 1.00 20.00 N ATOM 873 CA ARG A 48 -15.069 -17.795 -12.090 1.00 20.00 C ATOM 874 C ARG A 48 -14.955 -17.577 -10.587 1.00 20.00 C ATOM 875 O ARG A 48 -15.040 -16.447 -10.107 1.00 20.00 O ATOM 876 CB ARG A 48 -16.483 -18.251 -12.448 1.00 20.00 C ATOM 877 CG ARG A 48 -17.547 -17.194 -12.196 1.00 20.00 C ATOM 878 CD ARG A 48 -18.926 -17.681 -12.609 1.00 20.00 C ATOM 879 NE ARG A 48 -19.948 -16.645 -12.455 1.00 20.00 N ATOM 880 CZ ARG A 48 -21.223 -16.808 -12.803 1.00 20.00 C ATOM 881 NH1 ARG A 48 -21.618 -17.944 -13.362 1.00 20.00 N ATOM 882 NH2 ARG A 48 -22.096 -15.827 -12.610 1.00 20.00 N ATOM 0 H ARG A 48 -14.479 -19.687 -12.769 1.00 20.00 H new ATOM 0 HA ARG A 48 -14.864 -16.848 -12.590 1.00 20.00 H new ATOM 0 HB2 ARG A 48 -16.508 -18.536 -13.500 1.00 20.00 H new ATOM 0 HB3 ARG A 48 -16.725 -19.143 -11.870 1.00 20.00 H new ATOM 0 HG2 ARG A 48 -17.555 -16.930 -11.139 1.00 20.00 H new ATOM 0 HG3 ARG A 48 -17.299 -16.288 -12.749 1.00 20.00 H new ATOM 0 HD2 ARG A 48 -18.897 -18.009 -13.648 1.00 20.00 H new ATOM 0 HD3 ARG A 48 -19.198 -18.549 -12.008 1.00 20.00 H new ATOM 0 HE ARG A 48 -19.668 -15.748 -12.059 1.00 20.00 H new ATOM 0 HH11 ARG A 48 -20.945 -18.693 -13.525 1.00 20.00 H new ATOM 0 HH12 ARG A 48 -22.595 -18.069 -13.628 1.00 20.00 H new ATOM 0 HH21 ARG A 48 -21.791 -14.947 -12.195 1.00 20.00 H new ATOM 0 HH22 ARG A 48 -23.072 -15.953 -12.877 1.00 20.00 H new ATOM 896 N MET A 49 -14.740 -18.660 -9.847 1.00 20.00 N ATOM 897 CA MET A 49 -14.617 -18.583 -8.394 1.00 20.00 C ATOM 898 C MET A 49 -13.410 -17.743 -8.007 1.00 20.00 C ATOM 899 O MET A 49 -13.380 -17.136 -6.941 1.00 20.00 O ATOM 900 CB MET A 49 -14.500 -19.982 -7.788 1.00 20.00 C ATOM 901 CG MET A 49 -14.406 -19.987 -6.270 1.00 20.00 C ATOM 902 SD MET A 49 -14.311 -21.648 -5.587 1.00 20.00 S ATOM 903 CE MET A 49 -15.927 -22.285 -6.030 1.00 20.00 C ATOM 0 H MET A 49 -14.647 -19.601 -10.229 1.00 20.00 H new ATOM 0 HA MET A 49 -15.516 -18.108 -8.000 1.00 20.00 H new ATOM 0 HB2 MET A 49 -15.364 -20.573 -8.091 1.00 20.00 H new ATOM 0 HB3 MET A 49 -13.618 -20.473 -8.199 1.00 20.00 H new ATOM 0 HG2 MET A 49 -13.527 -19.421 -5.963 1.00 20.00 H new ATOM 0 HG3 MET A 49 -15.275 -19.477 -5.854 1.00 20.00 H new ATOM 0 HE1 MET A 49 -16.462 -22.581 -5.127 1.00 20.00 H new ATOM 0 HE2 MET A 49 -16.493 -21.512 -6.550 1.00 20.00 H new ATOM 0 HE3 MET A 49 -15.811 -23.150 -6.683 1.00 20.00 H new ATOM 913 N ALA A 50 -12.423 -17.701 -8.893 1.00 20.00 N ATOM 914 CA ALA A 50 -11.247 -16.870 -8.693 1.00 20.00 C ATOM 915 C ALA A 50 -11.633 -15.399 -8.640 1.00 20.00 C ATOM 916 O ALA A 50 -11.055 -14.617 -7.889 1.00 20.00 O ATOM 917 CB ALA A 50 -10.248 -17.108 -9.805 1.00 20.00 C ATOM 0 H ALA A 50 -12.416 -18.237 -9.761 1.00 20.00 H new ATOM 0 HA ALA A 50 -10.789 -17.140 -7.741 1.00 20.00 H new ATOM 0 HB1 ALA A 50 -9.371 -16.481 -9.646 1.00 20.00 H new ATOM 0 HB2 ALA A 50 -9.949 -18.156 -9.808 1.00 20.00 H new ATOM 0 HB3 ALA A 50 -10.704 -16.858 -10.763 1.00 20.00 H new ATOM 923 N GLU A 51 -12.631 -15.038 -9.430 1.00 20.00 N ATOM 924 CA GLU A 51 -13.114 -13.667 -9.476 1.00 20.00 C ATOM 925 C GLU A 51 -14.116 -13.442 -8.354 1.00 20.00 C ATOM 926 O GLU A 51 -14.288 -12.326 -7.859 1.00 20.00 O ATOM 927 CB GLU A 51 -13.772 -13.375 -10.823 1.00 20.00 C ATOM 928 CG GLU A 51 -12.931 -13.786 -12.019 1.00 20.00 C ATOM 929 CD GLU A 51 -13.490 -13.269 -13.325 1.00 20.00 C ATOM 930 OE1 GLU A 51 -14.655 -13.586 -13.646 1.00 20.00 O ATOM 931 OE2 GLU A 51 -12.759 -12.561 -14.050 1.00 20.00 O ATOM 0 H GLU A 51 -13.125 -15.679 -10.051 1.00 20.00 H new ATOM 0 HA GLU A 51 -12.267 -12.992 -9.350 1.00 20.00 H new ATOM 0 HB2 GLU A 51 -14.730 -13.894 -10.869 1.00 20.00 H new ATOM 0 HB3 GLU A 51 -13.984 -12.308 -10.889 1.00 20.00 H new ATOM 0 HG2 GLU A 51 -11.915 -13.414 -11.890 1.00 20.00 H new ATOM 0 HG3 GLU A 51 -12.869 -14.874 -12.059 1.00 20.00 H new ATOM 938 N ARG A 52 -14.768 -14.524 -7.952 1.00 20.00 N ATOM 939 CA ARG A 52 -15.750 -14.481 -6.880 1.00 20.00 C ATOM 940 C ARG A 52 -15.062 -14.395 -5.529 1.00 20.00 C ATOM 941 O ARG A 52 -15.673 -13.995 -4.550 1.00 20.00 O ATOM 942 CB ARG A 52 -16.639 -15.726 -6.912 1.00 20.00 C ATOM 943 CG ARG A 52 -17.470 -15.867 -8.177 1.00 20.00 C ATOM 944 CD ARG A 52 -18.448 -14.717 -8.333 1.00 20.00 C ATOM 945 NE ARG A 52 -19.398 -14.651 -7.225 1.00 20.00 N ATOM 946 CZ ARG A 52 -20.221 -13.627 -7.016 1.00 20.00 C ATOM 947 NH1 ARG A 52 -20.179 -12.566 -7.813 1.00 20.00 N ATOM 948 NH2 ARG A 52 -21.081 -13.662 -6.005 1.00 20.00 N ATOM 0 H ARG A 52 -14.632 -15.450 -8.357 1.00 20.00 H new ATOM 0 HA ARG A 52 -16.367 -13.595 -7.028 1.00 20.00 H new ATOM 0 HB2 ARG A 52 -16.011 -16.610 -6.803 1.00 20.00 H new ATOM 0 HB3 ARG A 52 -17.308 -15.703 -6.052 1.00 20.00 H new ATOM 0 HG2 ARG A 52 -16.811 -15.905 -9.044 1.00 20.00 H new ATOM 0 HG3 ARG A 52 -18.017 -16.810 -8.151 1.00 20.00 H new ATOM 0 HD2 ARG A 52 -17.897 -13.779 -8.394 1.00 20.00 H new ATOM 0 HD3 ARG A 52 -18.992 -14.829 -9.271 1.00 20.00 H new ATOM 0 HE ARG A 52 -19.432 -15.436 -6.574 1.00 20.00 H new ATOM 0 HH11 ARG A 52 -19.515 -12.535 -8.587 1.00 20.00 H new ATOM 0 HH12 ARG A 52 -20.811 -11.782 -7.652 1.00 20.00 H new ATOM 0 HH21 ARG A 52 -21.111 -14.474 -5.389 1.00 20.00 H new ATOM 0 HH22 ARG A 52 -21.712 -12.877 -5.845 1.00 20.00 H new ATOM 962 N PHE A 53 -13.786 -14.765 -5.504 1.00 20.00 N ATOM 963 CA PHE A 53 -12.996 -14.853 -4.276 1.00 20.00 C ATOM 964 C PHE A 53 -13.163 -13.618 -3.388 1.00 20.00 C ATOM 965 O PHE A 53 -13.387 -13.739 -2.183 1.00 20.00 O ATOM 966 CB PHE A 53 -11.522 -15.051 -4.643 1.00 20.00 C ATOM 967 CG PHE A 53 -10.606 -15.268 -3.469 1.00 20.00 C ATOM 968 CD1 PHE A 53 -10.562 -16.491 -2.820 1.00 20.00 C ATOM 969 CD2 PHE A 53 -9.771 -14.251 -3.029 1.00 20.00 C ATOM 970 CE1 PHE A 53 -9.705 -16.697 -1.755 1.00 20.00 C ATOM 971 CE2 PHE A 53 -8.916 -14.450 -1.963 1.00 20.00 C ATOM 972 CZ PHE A 53 -8.882 -15.675 -1.327 1.00 20.00 C ATOM 0 H PHE A 53 -13.263 -15.015 -6.343 1.00 20.00 H new ATOM 0 HA PHE A 53 -13.357 -15.705 -3.700 1.00 20.00 H new ATOM 0 HB2 PHE A 53 -11.440 -15.907 -5.313 1.00 20.00 H new ATOM 0 HB3 PHE A 53 -11.179 -14.178 -5.198 1.00 20.00 H new ATOM 0 HD1 PHE A 53 -11.205 -17.293 -3.150 1.00 20.00 H new ATOM 0 HD2 PHE A 53 -9.790 -13.292 -3.526 1.00 20.00 H new ATOM 0 HE1 PHE A 53 -9.680 -17.656 -1.259 1.00 20.00 H new ATOM 0 HE2 PHE A 53 -8.275 -13.648 -1.627 1.00 20.00 H new ATOM 0 HZ PHE A 53 -8.212 -15.833 -0.495 1.00 20.00 H new ATOM 982 N ALA A 54 -13.078 -12.439 -3.988 1.00 20.00 N ATOM 983 CA ALA A 54 -13.187 -11.192 -3.245 1.00 20.00 C ATOM 984 C ALA A 54 -14.598 -10.995 -2.691 1.00 20.00 C ATOM 985 O ALA A 54 -14.775 -10.703 -1.508 1.00 20.00 O ATOM 986 CB ALA A 54 -12.795 -10.022 -4.132 1.00 20.00 C ATOM 0 H ALA A 54 -12.933 -12.320 -4.991 1.00 20.00 H new ATOM 0 HA ALA A 54 -12.503 -11.241 -2.397 1.00 20.00 H new ATOM 0 HB1 ALA A 54 -12.880 -9.093 -3.568 1.00 20.00 H new ATOM 0 HB2 ALA A 54 -11.766 -10.149 -4.469 1.00 20.00 H new ATOM 0 HB3 ALA A 54 -13.458 -9.983 -4.997 1.00 20.00 H new ATOM 992 N LYS A 55 -15.595 -11.187 -3.548 1.00 20.00 N ATOM 993 CA LYS A 55 -16.992 -10.986 -3.168 1.00 20.00 C ATOM 994 C LYS A 55 -17.461 -12.087 -2.220 1.00 20.00 C ATOM 995 O LYS A 55 -18.382 -11.898 -1.427 1.00 20.00 O ATOM 996 CB LYS A 55 -17.876 -10.965 -4.418 1.00 20.00 C ATOM 997 CG LYS A 55 -17.433 -9.959 -5.472 1.00 20.00 C ATOM 998 CD LYS A 55 -18.365 -9.968 -6.669 1.00 20.00 C ATOM 999 CE LYS A 55 -17.860 -9.068 -7.787 1.00 20.00 C ATOM 1000 NZ LYS A 55 -17.799 -7.640 -7.378 1.00 20.00 N ATOM 0 H LYS A 55 -15.462 -11.483 -4.515 1.00 20.00 H new ATOM 0 HA LYS A 55 -17.073 -10.029 -2.652 1.00 20.00 H new ATOM 0 HB2 LYS A 55 -17.884 -11.961 -4.861 1.00 20.00 H new ATOM 0 HB3 LYS A 55 -18.901 -10.739 -4.122 1.00 20.00 H new ATOM 0 HG2 LYS A 55 -17.407 -8.960 -5.036 1.00 20.00 H new ATOM 0 HG3 LYS A 55 -16.419 -10.192 -5.796 1.00 20.00 H new ATOM 0 HD2 LYS A 55 -18.468 -10.987 -7.042 1.00 20.00 H new ATOM 0 HD3 LYS A 55 -19.357 -9.640 -6.359 1.00 20.00 H new ATOM 0 HE2 LYS A 55 -16.868 -9.398 -8.096 1.00 20.00 H new ATOM 0 HE3 LYS A 55 -18.513 -9.168 -8.654 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 -17.531 -7.056 -8.196 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 -18.731 -7.339 -7.028 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 -17.092 -7.525 -6.624 1.00 20.00 H new ATOM 1014 N MET A 56 -16.817 -13.235 -2.326 1.00 20.00 N ATOM 1015 CA MET A 56 -17.112 -14.388 -1.488 1.00 20.00 C ATOM 1016 C MET A 56 -16.709 -14.125 -0.043 1.00 20.00 C ATOM 1017 O MET A 56 -17.450 -14.440 0.888 1.00 20.00 O ATOM 1018 CB MET A 56 -16.362 -15.610 -2.033 1.00 20.00 C ATOM 1019 CG MET A 56 -16.295 -16.795 -1.083 1.00 20.00 C ATOM 1020 SD MET A 56 -15.229 -18.107 -1.712 1.00 20.00 S ATOM 1021 CE MET A 56 -15.247 -19.249 -0.334 1.00 20.00 C ATOM 0 H MET A 56 -16.069 -13.397 -3.000 1.00 20.00 H new ATOM 0 HA MET A 56 -18.185 -14.577 -1.508 1.00 20.00 H new ATOM 0 HB2 MET A 56 -16.842 -15.931 -2.957 1.00 20.00 H new ATOM 0 HB3 MET A 56 -15.346 -15.310 -2.289 1.00 20.00 H new ATOM 0 HG2 MET A 56 -15.926 -16.462 -0.113 1.00 20.00 H new ATOM 0 HG3 MET A 56 -17.299 -17.189 -0.923 1.00 20.00 H new ATOM 0 HE1 MET A 56 -14.630 -20.116 -0.572 1.00 20.00 H new ATOM 0 HE2 MET A 56 -14.852 -18.755 0.553 1.00 20.00 H new ATOM 0 HE3 MET A 56 -16.270 -19.573 -0.143 1.00 20.00 H new ATOM 1031 N ARG A 57 -15.540 -13.530 0.134 1.00 20.00 N ATOM 1032 CA ARG A 57 -14.988 -13.322 1.464 1.00 20.00 C ATOM 1033 C ARG A 57 -15.467 -12.001 2.055 1.00 20.00 C ATOM 1034 O ARG A 57 -16.115 -11.993 3.104 1.00 20.00 O ATOM 1035 CB ARG A 57 -13.463 -13.370 1.405 1.00 20.00 C ATOM 1036 CG ARG A 57 -12.938 -14.682 0.843 1.00 20.00 C ATOM 1037 CD ARG A 57 -11.430 -14.660 0.674 1.00 20.00 C ATOM 1038 NE ARG A 57 -10.731 -14.689 1.955 1.00 20.00 N ATOM 1039 CZ ARG A 57 -9.698 -13.904 2.261 1.00 20.00 C ATOM 1040 NH1 ARG A 57 -9.275 -12.987 1.400 1.00 20.00 N ATOM 1041 NH2 ARG A 57 -9.096 -14.037 3.435 1.00 20.00 N ATOM 0 H ARG A 57 -14.955 -13.183 -0.626 1.00 20.00 H new ATOM 0 HA ARG A 57 -15.340 -14.121 2.116 1.00 20.00 H new ATOM 0 HB2 ARG A 57 -13.101 -12.546 0.790 1.00 20.00 H new ATOM 0 HB3 ARG A 57 -13.060 -13.221 2.407 1.00 20.00 H new ATOM 0 HG2 ARG A 57 -13.217 -15.500 1.508 1.00 20.00 H new ATOM 0 HG3 ARG A 57 -13.409 -14.879 -0.120 1.00 20.00 H new ATOM 0 HD2 ARG A 57 -11.121 -15.516 0.074 1.00 20.00 H new ATOM 0 HD3 ARG A 57 -11.141 -13.764 0.124 1.00 20.00 H new ATOM 0 HE ARG A 57 -11.053 -15.352 2.660 1.00 20.00 H new ATOM 0 HH11 ARG A 57 -9.741 -12.880 0.499 1.00 20.00 H new ATOM 0 HH12 ARG A 57 -8.484 -12.389 1.639 1.00 20.00 H new ATOM 0 HH21 ARG A 57 -9.424 -14.738 4.100 1.00 20.00 H new ATOM 0 HH22 ARG A 57 -8.305 -13.438 3.673 1.00 20.00 H new