USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=3 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=-0.67) USER MOD Single : A 19 ASN : amide:sc= -0.104 K(o=-0.1,f=-1!) USER MOD Single : A 20 SER OG : rot 82:sc= 0.347 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 MET CE :methyl 164:sc= -0.0524 (180deg=-0.392) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 364 N GLU A 16 -30.659 0.147 3.241 1.00 20.00 N ATOM 365 CA GLU A 16 -30.442 -0.533 1.972 1.00 20.00 C ATOM 366 C GLU A 16 -29.039 -1.132 1.920 1.00 20.00 C ATOM 367 O GLU A 16 -28.849 -2.257 1.456 1.00 20.00 O ATOM 368 CB GLU A 16 -30.675 0.416 0.781 1.00 20.00 C ATOM 369 CG GLU A 16 -29.599 1.477 0.569 1.00 20.00 C ATOM 370 CD GLU A 16 -29.552 2.515 1.669 1.00 20.00 C ATOM 371 OE1 GLU A 16 -30.368 3.459 1.637 1.00 20.00 O ATOM 372 OE2 GLU A 16 -28.700 2.390 2.571 1.00 20.00 O ATOM 0 HA GLU A 16 -31.168 -1.343 1.896 1.00 20.00 H new ATOM 0 HB2 GLU A 16 -30.756 -0.181 -0.127 1.00 20.00 H new ATOM 0 HB3 GLU A 16 -31.633 0.917 0.920 1.00 20.00 H new ATOM 0 HG2 GLU A 16 -28.627 0.989 0.499 1.00 20.00 H new ATOM 0 HG3 GLU A 16 -29.775 1.976 -0.384 1.00 20.00 H new ATOM 379 N GLN A 17 -28.072 -0.389 2.442 1.00 20.00 N ATOM 380 CA GLN A 17 -26.683 -0.820 2.439 1.00 20.00 C ATOM 381 C GLN A 17 -26.487 -2.017 3.360 1.00 20.00 C ATOM 382 O GLN A 17 -25.754 -2.954 3.038 1.00 20.00 O ATOM 383 CB GLN A 17 -25.783 0.336 2.877 1.00 20.00 C ATOM 384 CG GLN A 17 -24.297 0.045 2.759 1.00 20.00 C ATOM 385 CD GLN A 17 -23.447 1.192 3.269 1.00 20.00 C ATOM 386 OE1 GLN A 17 -23.855 2.351 3.213 1.00 20.00 O ATOM 387 NE2 GLN A 17 -22.256 0.882 3.758 1.00 20.00 N ATOM 0 H GLN A 17 -28.227 0.521 2.875 1.00 20.00 H new ATOM 0 HA GLN A 17 -26.414 -1.122 1.427 1.00 20.00 H new ATOM 0 HB2 GLN A 17 -26.019 1.214 2.276 1.00 20.00 H new ATOM 0 HB3 GLN A 17 -26.012 0.588 3.913 1.00 20.00 H new ATOM 0 HG2 GLN A 17 -24.060 -0.859 3.321 1.00 20.00 H new ATOM 0 HG3 GLN A 17 -24.049 -0.153 1.716 1.00 20.00 H new ATOM 0 HE21 GLN A 17 -21.954 -0.092 3.787 1.00 20.00 H new ATOM 0 HE22 GLN A 17 -21.640 1.617 4.106 1.00 20.00 H new ATOM 396 N GLU A 18 -27.156 -1.991 4.500 1.00 20.00 N ATOM 397 CA GLU A 18 -27.044 -3.070 5.465 1.00 20.00 C ATOM 398 C GLU A 18 -27.838 -4.285 5.001 1.00 20.00 C ATOM 399 O GLU A 18 -27.401 -5.424 5.164 1.00 20.00 O ATOM 400 CB GLU A 18 -27.532 -2.616 6.847 1.00 20.00 C ATOM 401 CG GLU A 18 -26.747 -1.447 7.423 1.00 20.00 C ATOM 402 CD GLU A 18 -25.253 -1.687 7.418 1.00 20.00 C ATOM 403 OE1 GLU A 18 -24.766 -2.466 8.266 1.00 20.00 O ATOM 404 OE2 GLU A 18 -24.556 -1.101 6.566 1.00 20.00 O ATOM 0 H GLU A 18 -27.782 -1.235 4.779 1.00 20.00 H new ATOM 0 HA GLU A 18 -25.993 -3.347 5.544 1.00 20.00 H new ATOM 0 HB2 GLU A 18 -28.583 -2.336 6.777 1.00 20.00 H new ATOM 0 HB3 GLU A 18 -27.472 -3.457 7.538 1.00 20.00 H new ATOM 0 HG2 GLU A 18 -26.968 -0.548 6.848 1.00 20.00 H new ATOM 0 HG3 GLU A 18 -27.077 -1.261 8.445 1.00 20.00 H new ATOM 411 N ASN A 19 -28.993 -4.034 4.396 1.00 20.00 N ATOM 412 CA ASN A 19 -29.884 -5.107 3.960 1.00 20.00 C ATOM 413 C ASN A 19 -29.275 -5.879 2.794 1.00 20.00 C ATOM 414 O ASN A 19 -29.239 -7.108 2.815 1.00 20.00 O ATOM 415 CB ASN A 19 -31.257 -4.547 3.563 1.00 20.00 C ATOM 416 CG ASN A 19 -32.340 -5.616 3.493 1.00 20.00 C ATOM 417 OD1 ASN A 19 -32.065 -6.796 3.262 1.00 20.00 O ATOM 418 ND2 ASN A 19 -33.587 -5.207 3.679 1.00 20.00 N ATOM 0 H ASN A 19 -29.337 -3.095 4.195 1.00 20.00 H new ATOM 0 HA ASN A 19 -30.016 -5.792 4.797 1.00 20.00 H new ATOM 0 HB2 ASN A 19 -31.554 -3.784 4.283 1.00 20.00 H new ATOM 0 HB3 ASN A 19 -31.176 -4.056 2.593 1.00 20.00 H new ATOM 0 HD21 ASN A 19 -34.355 -5.876 3.633 1.00 20.00 H new ATOM 0 HD22 ASN A 19 -33.778 -4.223 3.868 1.00 20.00 H new ATOM 425 N SER A 20 -28.785 -5.163 1.784 1.00 20.00 N ATOM 426 CA SER A 20 -28.198 -5.807 0.612 1.00 20.00 C ATOM 427 C SER A 20 -26.943 -6.591 0.991 1.00 20.00 C ATOM 428 O SER A 20 -26.670 -7.654 0.429 1.00 20.00 O ATOM 429 CB SER A 20 -27.878 -4.769 -0.468 1.00 20.00 C ATOM 430 OG SER A 20 -29.054 -4.089 -0.880 1.00 20.00 O ATOM 0 H SER A 20 -28.783 -4.143 1.754 1.00 20.00 H new ATOM 0 HA SER A 20 -28.928 -6.510 0.211 1.00 20.00 H new ATOM 0 HB2 SER A 20 -27.153 -4.051 -0.085 1.00 20.00 H new ATOM 0 HB3 SER A 20 -27.418 -5.260 -1.325 1.00 20.00 H new ATOM 0 HG SER A 20 -29.255 -3.369 -0.246 1.00 20.00 H new ATOM 436 N TYR A 21 -26.195 -6.076 1.959 1.00 20.00 N ATOM 437 CA TYR A 21 -25.004 -6.759 2.437 1.00 20.00 C ATOM 438 C TYR A 21 -25.400 -8.006 3.223 1.00 20.00 C ATOM 439 O TYR A 21 -24.834 -9.078 3.029 1.00 20.00 O ATOM 440 CB TYR A 21 -24.155 -5.824 3.306 1.00 20.00 C ATOM 441 CG TYR A 21 -22.812 -6.407 3.697 1.00 20.00 C ATOM 442 CD1 TYR A 21 -21.782 -6.504 2.768 1.00 20.00 C ATOM 443 CD2 TYR A 21 -22.572 -6.855 4.991 1.00 20.00 C ATOM 444 CE1 TYR A 21 -20.554 -7.033 3.117 1.00 20.00 C ATOM 445 CE2 TYR A 21 -21.345 -7.383 5.346 1.00 20.00 C ATOM 446 CZ TYR A 21 -20.341 -7.469 4.406 1.00 20.00 C ATOM 447 OH TYR A 21 -19.120 -7.998 4.755 1.00 20.00 O ATOM 0 H TYR A 21 -26.393 -5.191 2.426 1.00 20.00 H new ATOM 0 HA TYR A 21 -24.405 -7.059 1.577 1.00 20.00 H new ATOM 0 HB2 TYR A 21 -23.993 -4.890 2.768 1.00 20.00 H new ATOM 0 HB3 TYR A 21 -24.712 -5.578 4.210 1.00 20.00 H new ATOM 0 HD1 TYR A 21 -21.944 -6.160 1.757 1.00 20.00 H new ATOM 0 HD2 TYR A 21 -23.357 -6.789 5.730 1.00 20.00 H new ATOM 0 HE1 TYR A 21 -19.765 -7.104 2.383 1.00 20.00 H new ATOM 0 HE2 TYR A 21 -21.174 -7.727 6.355 1.00 20.00 H new ATOM 0 HH TYR A 21 -19.134 -8.257 5.700 1.00 20.00 H new ATOM 457 N ASN A 22 -26.401 -7.857 4.086 1.00 20.00 N ATOM 458 CA ASN A 22 -26.905 -8.969 4.894 1.00 20.00 C ATOM 459 C ASN A 22 -27.476 -10.068 4.004 1.00 20.00 C ATOM 460 O ASN A 22 -27.275 -11.257 4.257 1.00 20.00 O ATOM 461 CB ASN A 22 -27.982 -8.472 5.869 1.00 20.00 C ATOM 462 CG ASN A 22 -28.629 -9.593 6.664 1.00 20.00 C ATOM 463 OD1 ASN A 22 -29.642 -10.158 6.250 1.00 20.00 O ATOM 464 ND2 ASN A 22 -28.060 -9.912 7.815 1.00 20.00 N ATOM 0 H ASN A 22 -26.883 -6.972 4.246 1.00 20.00 H new ATOM 0 HA ASN A 22 -26.072 -9.382 5.464 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -27.536 -7.756 6.559 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -28.752 -7.940 5.310 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -28.460 -10.650 8.394 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -27.221 -9.420 8.123 1.00 20.00 H new ATOM 471 N GLU A 23 -28.171 -9.649 2.951 1.00 20.00 N ATOM 472 CA GLU A 23 -28.796 -10.565 2.004 1.00 20.00 C ATOM 473 C GLU A 23 -27.770 -11.529 1.416 1.00 20.00 C ATOM 474 O GLU A 23 -28.058 -12.708 1.202 1.00 20.00 O ATOM 475 CB GLU A 23 -29.480 -9.761 0.891 1.00 20.00 C ATOM 476 CG GLU A 23 -30.226 -10.606 -0.128 1.00 20.00 C ATOM 477 CD GLU A 23 -30.991 -9.757 -1.120 1.00 20.00 C ATOM 478 OE1 GLU A 23 -32.045 -9.207 -0.745 1.00 20.00 O ATOM 479 OE2 GLU A 23 -30.541 -9.626 -2.280 1.00 20.00 O ATOM 0 H GLU A 23 -28.317 -8.664 2.730 1.00 20.00 H new ATOM 0 HA GLU A 23 -29.543 -11.159 2.530 1.00 20.00 H new ATOM 0 HB2 GLU A 23 -30.180 -9.059 1.344 1.00 20.00 H new ATOM 0 HB3 GLU A 23 -28.726 -9.169 0.372 1.00 20.00 H new ATOM 0 HG2 GLU A 23 -29.517 -11.238 -0.663 1.00 20.00 H new ATOM 0 HG3 GLU A 23 -30.918 -11.270 0.389 1.00 20.00 H new ATOM 486 N TRP A 24 -26.569 -11.030 1.170 1.00 20.00 N ATOM 487 CA TRP A 24 -25.509 -11.851 0.612 1.00 20.00 C ATOM 488 C TRP A 24 -24.689 -12.508 1.724 1.00 20.00 C ATOM 489 O TRP A 24 -24.324 -13.678 1.629 1.00 20.00 O ATOM 490 CB TRP A 24 -24.606 -11.002 -0.288 1.00 20.00 C ATOM 491 CG TRP A 24 -23.567 -11.798 -1.011 1.00 20.00 C ATOM 492 CD1 TRP A 24 -23.722 -12.470 -2.188 1.00 20.00 C ATOM 493 CD2 TRP A 24 -22.210 -12.007 -0.603 1.00 20.00 C ATOM 494 NE1 TRP A 24 -22.543 -13.079 -2.541 1.00 20.00 N ATOM 495 CE2 TRP A 24 -21.601 -12.812 -1.582 1.00 20.00 C ATOM 496 CE3 TRP A 24 -21.452 -11.590 0.496 1.00 20.00 C ATOM 497 CZ2 TRP A 24 -20.269 -13.209 -1.494 1.00 20.00 C ATOM 498 CZ3 TRP A 24 -20.133 -11.985 0.582 1.00 20.00 C ATOM 499 CH2 TRP A 24 -19.552 -12.787 -0.408 1.00 20.00 C ATOM 0 H TRP A 24 -26.305 -10.061 1.348 1.00 20.00 H new ATOM 0 HA TRP A 24 -25.962 -12.641 0.013 1.00 20.00 H new ATOM 0 HB2 TRP A 24 -25.223 -10.477 -1.017 1.00 20.00 H new ATOM 0 HB3 TRP A 24 -24.113 -10.242 0.318 1.00 20.00 H new ATOM 0 HD1 TRP A 24 -24.638 -12.516 -2.759 1.00 20.00 H new ATOM 0 HE1 TRP A 24 -22.393 -13.639 -3.380 1.00 20.00 H new ATOM 0 HE3 TRP A 24 -21.891 -10.970 1.263 1.00 20.00 H new ATOM 0 HZ2 TRP A 24 -19.818 -13.828 -2.256 1.00 20.00 H new ATOM 0 HZ3 TRP A 24 -19.539 -11.670 1.427 1.00 20.00 H new ATOM 0 HH2 TRP A 24 -18.516 -13.078 -0.312 1.00 20.00 H new ATOM 510 N LEU A 25 -24.435 -11.755 2.791 1.00 20.00 N ATOM 511 CA LEU A 25 -23.571 -12.210 3.879 1.00 20.00 C ATOM 512 C LEU A 25 -24.133 -13.450 4.567 1.00 20.00 C ATOM 513 O LEU A 25 -23.383 -14.235 5.149 1.00 20.00 O ATOM 514 CB LEU A 25 -23.386 -11.094 4.911 1.00 20.00 C ATOM 515 CG LEU A 25 -22.398 -11.403 6.040 1.00 20.00 C ATOM 516 CD1 LEU A 25 -20.982 -11.527 5.500 1.00 20.00 C ATOM 517 CD2 LEU A 25 -22.470 -10.333 7.117 1.00 20.00 C ATOM 0 H LEU A 25 -24.818 -10.820 2.926 1.00 20.00 H new ATOM 0 HA LEU A 25 -22.607 -12.471 3.441 1.00 20.00 H new ATOM 0 HB2 LEU A 25 -23.051 -10.195 4.393 1.00 20.00 H new ATOM 0 HB3 LEU A 25 -24.356 -10.865 5.352 1.00 20.00 H new ATOM 0 HG LEU A 25 -22.675 -12.359 6.485 1.00 20.00 H new ATOM 0 HD11 LEU A 25 -20.298 -11.747 6.320 1.00 20.00 H new ATOM 0 HD12 LEU A 25 -20.941 -12.333 4.768 1.00 20.00 H new ATOM 0 HD13 LEU A 25 -20.690 -10.590 5.025 1.00 20.00 H new ATOM 0 HD21 LEU A 25 -21.762 -10.568 7.911 1.00 20.00 H new ATOM 0 HD22 LEU A 25 -22.221 -9.364 6.684 1.00 20.00 H new ATOM 0 HD23 LEU A 25 -23.479 -10.299 7.529 1.00 20.00 H new ATOM 529 N ARG A 26 -25.451 -13.627 4.496 1.00 20.00 N ATOM 530 CA ARG A 26 -26.099 -14.784 5.109 1.00 20.00 C ATOM 531 C ARG A 26 -25.539 -16.086 4.539 1.00 20.00 C ATOM 532 O ARG A 26 -25.587 -17.133 5.189 1.00 20.00 O ATOM 533 CB ARG A 26 -27.620 -14.741 4.912 1.00 20.00 C ATOM 534 CG ARG A 26 -28.066 -14.955 3.474 1.00 20.00 C ATOM 535 CD ARG A 26 -29.571 -15.157 3.379 1.00 20.00 C ATOM 536 NE ARG A 26 -29.997 -15.469 2.014 1.00 20.00 N ATOM 537 CZ ARG A 26 -30.536 -16.635 1.647 1.00 20.00 C ATOM 538 NH1 ARG A 26 -30.684 -17.614 2.530 1.00 20.00 N ATOM 539 NH2 ARG A 26 -30.920 -16.824 0.390 1.00 20.00 N ATOM 0 H ARG A 26 -26.088 -12.987 4.022 1.00 20.00 H new ATOM 0 HA ARG A 26 -25.889 -14.747 6.178 1.00 20.00 H new ATOM 0 HB2 ARG A 26 -28.079 -15.504 5.541 1.00 20.00 H new ATOM 0 HB3 ARG A 26 -27.993 -13.777 5.257 1.00 20.00 H new ATOM 0 HG2 ARG A 26 -27.775 -14.095 2.870 1.00 20.00 H new ATOM 0 HG3 ARG A 26 -27.555 -15.824 3.059 1.00 20.00 H new ATOM 0 HD2 ARG A 26 -29.871 -15.965 4.046 1.00 20.00 H new ATOM 0 HD3 ARG A 26 -30.080 -14.256 3.721 1.00 20.00 H new ATOM 0 HE ARG A 26 -29.875 -14.752 1.299 1.00 20.00 H new ATOM 0 HH11 ARG A 26 -30.386 -17.479 3.496 1.00 20.00 H new ATOM 0 HH12 ARG A 26 -31.096 -18.502 2.243 1.00 20.00 H new ATOM 0 HH21 ARG A 26 -30.804 -16.079 -0.296 1.00 20.00 H new ATOM 0 HH22 ARG A 26 -31.331 -17.715 0.111 1.00 20.00 H new ATOM 553 N ALA A 27 -25.006 -16.014 3.325 1.00 20.00 N ATOM 554 CA ALA A 27 -24.384 -17.165 2.696 1.00 20.00 C ATOM 555 C ALA A 27 -23.082 -17.507 3.400 1.00 20.00 C ATOM 556 O ALA A 27 -22.833 -18.658 3.738 1.00 20.00 O ATOM 557 CB ALA A 27 -24.139 -16.901 1.219 1.00 20.00 C ATOM 0 H ALA A 27 -24.994 -15.166 2.758 1.00 20.00 H new ATOM 0 HA ALA A 27 -25.060 -18.015 2.782 1.00 20.00 H new ATOM 0 HB1 ALA A 27 -23.672 -17.775 0.766 1.00 20.00 H new ATOM 0 HB2 ALA A 27 -25.088 -16.698 0.723 1.00 20.00 H new ATOM 0 HB3 ALA A 27 -23.480 -16.040 1.108 1.00 20.00 H new ATOM 563 N LYS A 28 -22.265 -16.495 3.642 1.00 20.00 N ATOM 564 CA LYS A 28 -20.985 -16.692 4.306 1.00 20.00 C ATOM 565 C LYS A 28 -21.197 -17.143 5.747 1.00 20.00 C ATOM 566 O LYS A 28 -20.480 -18.012 6.249 1.00 20.00 O ATOM 567 CB LYS A 28 -20.153 -15.405 4.264 1.00 20.00 C ATOM 568 CG LYS A 28 -18.780 -15.543 4.906 1.00 20.00 C ATOM 569 CD LYS A 28 -17.919 -14.312 4.664 1.00 20.00 C ATOM 570 CE LYS A 28 -17.643 -14.093 3.181 1.00 20.00 C ATOM 571 NZ LYS A 28 -16.682 -12.982 2.956 1.00 20.00 N ATOM 0 H LYS A 28 -22.465 -15.527 3.389 1.00 20.00 H new ATOM 0 HA LYS A 28 -20.438 -17.472 3.776 1.00 20.00 H new ATOM 0 HB2 LYS A 28 -20.030 -15.096 3.226 1.00 20.00 H new ATOM 0 HB3 LYS A 28 -20.703 -14.611 4.769 1.00 20.00 H new ATOM 0 HG2 LYS A 28 -18.894 -15.702 5.978 1.00 20.00 H new ATOM 0 HG3 LYS A 28 -18.277 -16.423 4.505 1.00 20.00 H new ATOM 0 HD2 LYS A 28 -18.418 -13.434 5.074 1.00 20.00 H new ATOM 0 HD3 LYS A 28 -16.974 -14.419 5.197 1.00 20.00 H new ATOM 0 HE2 LYS A 28 -17.246 -15.010 2.746 1.00 20.00 H new ATOM 0 HE3 LYS A 28 -18.578 -13.874 2.666 1.00 20.00 H new ATOM 0 HZ1 LYS A 28 -16.520 -12.864 1.935 1.00 20.00 H new ATOM 0 HZ2 LYS A 28 -17.071 -12.101 3.349 1.00 20.00 H new ATOM 0 HZ3 LYS A 28 -15.781 -13.202 3.426 1.00 20.00 H new ATOM 585 N VAL A 29 -22.200 -16.559 6.391 1.00 20.00 N ATOM 586 CA VAL A 29 -22.550 -16.905 7.763 1.00 20.00 C ATOM 587 C VAL A 29 -22.934 -18.379 7.888 1.00 20.00 C ATOM 588 O VAL A 29 -22.498 -19.068 8.813 1.00 20.00 O ATOM 589 CB VAL A 29 -23.714 -16.027 8.280 1.00 20.00 C ATOM 590 CG1 VAL A 29 -24.190 -16.496 9.647 1.00 20.00 C ATOM 591 CG2 VAL A 29 -23.299 -14.566 8.338 1.00 20.00 C ATOM 0 H VAL A 29 -22.791 -15.836 5.980 1.00 20.00 H new ATOM 0 HA VAL A 29 -21.665 -16.720 8.372 1.00 20.00 H new ATOM 0 HB VAL A 29 -24.543 -16.126 7.579 1.00 20.00 H new ATOM 0 HG11 VAL A 29 -25.008 -15.860 9.985 1.00 20.00 H new ATOM 0 HG12 VAL A 29 -24.536 -17.527 9.578 1.00 20.00 H new ATOM 0 HG13 VAL A 29 -23.367 -16.437 10.359 1.00 20.00 H new ATOM 0 HG21 VAL A 29 -24.132 -13.965 8.704 1.00 20.00 H new ATOM 0 HG22 VAL A 29 -22.449 -14.456 9.011 1.00 20.00 H new ATOM 0 HG23 VAL A 29 -23.019 -14.228 7.341 1.00 20.00 H new ATOM 772 N HIS A 42 -33.540 -41.279 8.243 1.00 20.00 N ATOM 773 CA HIS A 42 -34.107 -42.372 7.454 1.00 20.00 C ATOM 774 C HIS A 42 -35.572 -42.632 7.780 1.00 20.00 C ATOM 775 O HIS A 42 -36.306 -43.165 6.950 1.00 20.00 O ATOM 776 CB HIS A 42 -33.288 -43.652 7.622 1.00 20.00 C ATOM 777 CG HIS A 42 -32.057 -43.680 6.769 1.00 20.00 C ATOM 778 ND1 HIS A 42 -32.062 -44.127 5.466 1.00 20.00 N ATOM 779 CD2 HIS A 42 -30.783 -43.298 7.027 1.00 20.00 C ATOM 780 CE1 HIS A 42 -30.850 -44.019 4.961 1.00 20.00 C ATOM 781 NE2 HIS A 42 -30.055 -43.518 5.886 1.00 20.00 N ATOM 0 HA HIS A 42 -34.061 -42.057 6.411 1.00 20.00 H new ATOM 0 HB2 HIS A 42 -33.000 -43.757 8.668 1.00 20.00 H new ATOM 0 HB3 HIS A 42 -33.913 -44.511 7.376 1.00 20.00 H new ATOM 0 HD2 HIS A 42 -30.410 -42.895 7.957 1.00 20.00 H new ATOM 0 HE1 HIS A 42 -30.557 -44.294 3.959 1.00 20.00 H new ATOM 0 HE2 HIS A 42 -29.060 -43.325 5.771 1.00 20.00 H new ATOM 790 N ASP A 43 -36.000 -42.251 8.972 1.00 20.00 N ATOM 791 CA ASP A 43 -37.405 -42.381 9.347 1.00 20.00 C ATOM 792 C ASP A 43 -38.218 -41.260 8.711 1.00 20.00 C ATOM 793 O ASP A 43 -39.378 -41.440 8.339 1.00 20.00 O ATOM 794 CB ASP A 43 -37.564 -42.351 10.869 1.00 20.00 C ATOM 795 CG ASP A 43 -39.007 -42.495 11.309 1.00 20.00 C ATOM 796 OD1 ASP A 43 -39.509 -43.638 11.357 1.00 20.00 O ATOM 797 OD2 ASP A 43 -39.643 -41.468 11.624 1.00 20.00 O ATOM 0 H ASP A 43 -35.402 -41.851 9.695 1.00 20.00 H new ATOM 0 HA ASP A 43 -37.774 -43.340 8.983 1.00 20.00 H new ATOM 0 HB2 ASP A 43 -36.973 -43.155 11.308 1.00 20.00 H new ATOM 0 HB3 ASP A 43 -37.163 -41.413 11.254 1.00 20.00 H new ATOM 802 N GLU A 44 -37.578 -40.110 8.556 1.00 20.00 N ATOM 803 CA GLU A 44 -38.221 -38.936 7.987 1.00 20.00 C ATOM 804 C GLU A 44 -38.224 -39.018 6.461 1.00 20.00 C ATOM 805 O GLU A 44 -39.068 -38.416 5.796 1.00 20.00 O ATOM 806 CB GLU A 44 -37.505 -37.668 8.470 1.00 20.00 C ATOM 807 CG GLU A 44 -38.066 -36.377 7.898 1.00 20.00 C ATOM 808 CD GLU A 44 -37.386 -35.149 8.464 1.00 20.00 C ATOM 809 OE1 GLU A 44 -36.342 -34.731 7.921 1.00 20.00 O ATOM 810 OE2 GLU A 44 -37.896 -34.590 9.460 1.00 20.00 O ATOM 0 H GLU A 44 -36.603 -39.965 8.820 1.00 20.00 H new ATOM 0 HA GLU A 44 -39.258 -38.897 8.321 1.00 20.00 H new ATOM 0 HB2 GLU A 44 -37.562 -37.625 9.558 1.00 20.00 H new ATOM 0 HB3 GLU A 44 -36.449 -37.739 8.209 1.00 20.00 H new ATOM 0 HG2 GLU A 44 -37.953 -36.384 6.814 1.00 20.00 H new ATOM 0 HG3 GLU A 44 -39.135 -36.325 8.106 1.00 20.00 H new ATOM 817 N VAL A 45 -37.283 -39.783 5.912 1.00 20.00 N ATOM 818 CA VAL A 45 -37.218 -40.019 4.472 1.00 20.00 C ATOM 819 C VAL A 45 -38.534 -40.589 3.958 1.00 20.00 C ATOM 820 O VAL A 45 -38.982 -40.247 2.871 1.00 20.00 O ATOM 821 CB VAL A 45 -36.065 -40.979 4.097 1.00 20.00 C ATOM 822 CG1 VAL A 45 -36.115 -41.344 2.621 1.00 20.00 C ATOM 823 CG2 VAL A 45 -34.724 -40.353 4.432 1.00 20.00 C ATOM 0 H VAL A 45 -36.552 -40.252 6.446 1.00 20.00 H new ATOM 0 HA VAL A 45 -37.029 -39.054 4.002 1.00 20.00 H new ATOM 0 HB VAL A 45 -36.186 -41.892 4.680 1.00 20.00 H new ATOM 0 HG11 VAL A 45 -35.293 -42.020 2.385 1.00 20.00 H new ATOM 0 HG12 VAL A 45 -37.063 -41.834 2.399 1.00 20.00 H new ATOM 0 HG13 VAL A 45 -36.025 -40.440 2.019 1.00 20.00 H new ATOM 0 HG21 VAL A 45 -33.923 -41.042 4.162 1.00 20.00 H new ATOM 0 HG22 VAL A 45 -34.607 -39.424 3.875 1.00 20.00 H new ATOM 0 HG23 VAL A 45 -34.677 -40.143 5.501 1.00 20.00 H new ATOM 833 N GLU A 46 -39.161 -41.437 4.765 1.00 20.00 N ATOM 834 CA GLU A 46 -40.441 -42.040 4.402 1.00 20.00 C ATOM 835 C GLU A 46 -41.495 -40.961 4.159 1.00 20.00 C ATOM 836 O GLU A 46 -42.371 -41.107 3.307 1.00 20.00 O ATOM 837 CB GLU A 46 -40.911 -42.997 5.501 1.00 20.00 C ATOM 838 CG GLU A 46 -42.112 -43.838 5.106 1.00 20.00 C ATOM 839 CD GLU A 46 -42.513 -44.819 6.186 1.00 20.00 C ATOM 840 OE1 GLU A 46 -41.736 -45.751 6.468 1.00 20.00 O ATOM 841 OE2 GLU A 46 -43.611 -44.663 6.759 1.00 20.00 O ATOM 0 H GLU A 46 -38.804 -41.724 5.677 1.00 20.00 H new ATOM 0 HA GLU A 46 -40.303 -42.604 3.480 1.00 20.00 H new ATOM 0 HB2 GLU A 46 -40.088 -43.659 5.770 1.00 20.00 H new ATOM 0 HB3 GLU A 46 -41.160 -42.419 6.391 1.00 20.00 H new ATOM 0 HG2 GLU A 46 -42.954 -43.182 4.885 1.00 20.00 H new ATOM 0 HG3 GLU A 46 -41.884 -44.384 4.190 1.00 20.00 H new ATOM 848 N ARG A 47 -41.396 -39.872 4.907 1.00 20.00 N ATOM 849 CA ARG A 47 -42.312 -38.752 4.757 1.00 20.00 C ATOM 850 C ARG A 47 -41.853 -37.820 3.641 1.00 20.00 C ATOM 851 O ARG A 47 -42.659 -37.336 2.847 1.00 20.00 O ATOM 852 CB ARG A 47 -42.431 -37.977 6.072 1.00 20.00 C ATOM 853 CG ARG A 47 -43.164 -38.729 7.176 1.00 20.00 C ATOM 854 CD ARG A 47 -44.635 -38.955 6.836 1.00 20.00 C ATOM 855 NE ARG A 47 -44.819 -39.948 5.774 1.00 20.00 N ATOM 856 CZ ARG A 47 -45.616 -39.778 4.718 1.00 20.00 C ATOM 857 NH1 ARG A 47 -46.280 -38.642 4.552 1.00 20.00 N ATOM 858 NH2 ARG A 47 -45.737 -40.739 3.813 1.00 20.00 N ATOM 0 H ARG A 47 -40.686 -39.740 5.628 1.00 20.00 H new ATOM 0 HA ARG A 47 -43.291 -39.151 4.493 1.00 20.00 H new ATOM 0 HB2 ARG A 47 -41.431 -37.723 6.423 1.00 20.00 H new ATOM 0 HB3 ARG A 47 -42.950 -37.038 5.881 1.00 20.00 H new ATOM 0 HG2 ARG A 47 -42.679 -39.691 7.343 1.00 20.00 H new ATOM 0 HG3 ARG A 47 -43.089 -38.168 8.108 1.00 20.00 H new ATOM 0 HD2 ARG A 47 -45.165 -39.282 7.730 1.00 20.00 H new ATOM 0 HD3 ARG A 47 -45.083 -38.010 6.527 1.00 20.00 H new ATOM 0 HE ARG A 47 -44.304 -40.826 5.847 1.00 20.00 H new ATOM 0 HH11 ARG A 47 -46.183 -37.890 5.235 1.00 20.00 H new ATOM 0 HH12 ARG A 47 -46.887 -38.520 3.742 1.00 20.00 H new ATOM 0 HH21 ARG A 47 -45.220 -41.611 3.923 1.00 20.00 H new ATOM 0 HH22 ARG A 47 -46.347 -40.606 3.007 1.00 20.00 H new ATOM 872 N ARG A 48 -40.550 -37.587 3.577 1.00 20.00 N ATOM 873 CA ARG A 48 -39.980 -36.654 2.611 1.00 20.00 C ATOM 874 C ARG A 48 -39.982 -37.250 1.203 1.00 20.00 C ATOM 875 O ARG A 48 -39.911 -36.525 0.210 1.00 20.00 O ATOM 876 CB ARG A 48 -38.554 -36.280 3.029 1.00 20.00 C ATOM 877 CG ARG A 48 -38.001 -35.053 2.318 1.00 20.00 C ATOM 878 CD ARG A 48 -38.842 -33.819 2.609 1.00 20.00 C ATOM 879 NE ARG A 48 -38.254 -32.607 2.049 1.00 20.00 N ATOM 880 CZ ARG A 48 -38.847 -31.413 2.077 1.00 20.00 C ATOM 881 NH1 ARG A 48 -40.048 -31.277 2.627 1.00 20.00 N ATOM 882 NH2 ARG A 48 -38.230 -30.356 1.566 1.00 20.00 N ATOM 0 H ARG A 48 -39.863 -38.033 4.185 1.00 20.00 H new ATOM 0 HA ARG A 48 -40.596 -35.755 2.595 1.00 20.00 H new ATOM 0 HB2 ARG A 48 -38.537 -36.103 4.104 1.00 20.00 H new ATOM 0 HB3 ARG A 48 -37.896 -37.127 2.835 1.00 20.00 H new ATOM 0 HG2 ARG A 48 -36.973 -34.878 2.636 1.00 20.00 H new ATOM 0 HG3 ARG A 48 -37.976 -35.233 1.243 1.00 20.00 H new ATOM 0 HD2 ARG A 48 -39.842 -33.958 2.199 1.00 20.00 H new ATOM 0 HD3 ARG A 48 -38.952 -33.703 3.687 1.00 20.00 H new ATOM 0 HE ARG A 48 -37.336 -32.677 1.610 1.00 20.00 H new ATOM 0 HH11 ARG A 48 -40.519 -32.087 3.029 1.00 20.00 H new ATOM 0 HH12 ARG A 48 -40.499 -30.362 2.647 1.00 20.00 H new ATOM 0 HH21 ARG A 48 -37.303 -30.457 1.152 1.00 20.00 H new ATOM 0 HH22 ARG A 48 -38.682 -29.442 1.587 1.00 20.00 H new ATOM 896 N MET A 49 -40.070 -38.573 1.123 1.00 20.00 N ATOM 897 CA MET A 49 -40.092 -39.273 -0.157 1.00 20.00 C ATOM 898 C MET A 49 -41.326 -38.886 -0.961 1.00 20.00 C ATOM 899 O MET A 49 -41.303 -38.881 -2.190 1.00 20.00 O ATOM 900 CB MET A 49 -40.060 -40.787 0.058 1.00 20.00 C ATOM 901 CG MET A 49 -39.908 -41.581 -1.230 1.00 20.00 C ATOM 902 SD MET A 49 -38.391 -41.181 -2.124 1.00 20.00 S ATOM 903 CE MET A 49 -37.145 -41.740 -0.964 1.00 20.00 C ATOM 0 H MET A 49 -40.128 -39.187 1.936 1.00 20.00 H new ATOM 0 HA MET A 49 -39.205 -38.980 -0.718 1.00 20.00 H new ATOM 0 HB2 MET A 49 -39.235 -41.033 0.727 1.00 20.00 H new ATOM 0 HB3 MET A 49 -40.978 -41.094 0.558 1.00 20.00 H new ATOM 0 HG2 MET A 49 -39.918 -42.646 -0.998 1.00 20.00 H new ATOM 0 HG3 MET A 49 -40.766 -41.387 -1.874 1.00 20.00 H new ATOM 0 HE1 MET A 49 -36.185 -41.826 -1.474 1.00 20.00 H new ATOM 0 HE2 MET A 49 -37.059 -41.022 -0.148 1.00 20.00 H new ATOM 0 HE3 MET A 49 -37.431 -42.712 -0.563 1.00 20.00 H new ATOM 913 N ALA A 50 -42.395 -38.536 -0.256 1.00 20.00 N ATOM 914 CA ALA A 50 -43.622 -38.079 -0.894 1.00 20.00 C ATOM 915 C ALA A 50 -43.369 -36.813 -1.701 1.00 20.00 C ATOM 916 O ALA A 50 -44.096 -36.499 -2.641 1.00 20.00 O ATOM 917 CB ALA A 50 -44.695 -37.829 0.151 1.00 20.00 C ATOM 0 H ALA A 50 -42.436 -38.560 0.763 1.00 20.00 H new ATOM 0 HA ALA A 50 -43.967 -38.858 -1.574 1.00 20.00 H new ATOM 0 HB1 ALA A 50 -45.607 -37.488 -0.339 1.00 20.00 H new ATOM 0 HB2 ALA A 50 -44.898 -38.753 0.693 1.00 20.00 H new ATOM 0 HB3 ALA A 50 -44.351 -37.067 0.850 1.00 20.00 H new ATOM 923 N GLU A 51 -42.348 -36.075 -1.304 1.00 20.00 N ATOM 924 CA GLU A 51 -41.930 -34.887 -2.027 1.00 20.00 C ATOM 925 C GLU A 51 -40.852 -35.221 -3.057 1.00 20.00 C ATOM 926 O GLU A 51 -40.804 -34.638 -4.139 1.00 20.00 O ATOM 927 CB GLU A 51 -41.417 -33.837 -1.045 1.00 20.00 C ATOM 928 CG GLU A 51 -42.484 -33.334 -0.086 1.00 20.00 C ATOM 929 CD GLU A 51 -43.618 -32.633 -0.802 1.00 20.00 C ATOM 930 OE1 GLU A 51 -43.442 -31.459 -1.188 1.00 20.00 O ATOM 931 OE2 GLU A 51 -44.692 -33.252 -0.988 1.00 20.00 O ATOM 0 H GLU A 51 -41.788 -36.280 -0.477 1.00 20.00 H new ATOM 0 HA GLU A 51 -42.792 -34.488 -2.561 1.00 20.00 H new ATOM 0 HB2 GLU A 51 -40.593 -34.260 -0.470 1.00 20.00 H new ATOM 0 HB3 GLU A 51 -41.015 -32.993 -1.605 1.00 20.00 H new ATOM 0 HG2 GLU A 51 -42.882 -34.174 0.484 1.00 20.00 H new ATOM 0 HG3 GLU A 51 -42.031 -32.649 0.630 1.00 20.00 H new ATOM 938 N ARG A 52 -39.999 -36.179 -2.721 1.00 20.00 N ATOM 939 CA ARG A 52 -38.827 -36.491 -3.534 1.00 20.00 C ATOM 940 C ARG A 52 -39.151 -37.405 -4.712 1.00 20.00 C ATOM 941 O ARG A 52 -38.374 -37.485 -5.663 1.00 20.00 O ATOM 942 CB ARG A 52 -37.737 -37.131 -2.674 1.00 20.00 C ATOM 943 CG ARG A 52 -37.088 -36.180 -1.676 1.00 20.00 C ATOM 944 CD ARG A 52 -36.290 -35.081 -2.370 1.00 20.00 C ATOM 945 NE ARG A 52 -37.141 -34.040 -2.956 1.00 20.00 N ATOM 946 CZ ARG A 52 -36.742 -33.208 -3.922 1.00 20.00 C ATOM 947 NH1 ARG A 52 -35.503 -33.275 -4.389 1.00 20.00 N ATOM 948 NH2 ARG A 52 -37.576 -32.299 -4.407 1.00 20.00 N ATOM 0 H ARG A 52 -40.096 -36.758 -1.887 1.00 20.00 H new ATOM 0 HA ARG A 52 -38.472 -35.545 -3.943 1.00 20.00 H new ATOM 0 HB2 ARG A 52 -38.167 -37.972 -2.130 1.00 20.00 H new ATOM 0 HB3 ARG A 52 -36.965 -37.535 -3.328 1.00 20.00 H new ATOM 0 HG2 ARG A 52 -37.859 -35.729 -1.051 1.00 20.00 H new ATOM 0 HG3 ARG A 52 -36.430 -36.743 -1.014 1.00 20.00 H new ATOM 0 HD2 ARG A 52 -35.609 -34.625 -1.651 1.00 20.00 H new ATOM 0 HD3 ARG A 52 -35.676 -35.525 -3.154 1.00 20.00 H new ATOM 0 HE ARG A 52 -38.094 -33.946 -2.605 1.00 20.00 H new ATOM 0 HH11 ARG A 52 -34.852 -33.963 -4.011 1.00 20.00 H new ATOM 0 HH12 ARG A 52 -35.201 -32.639 -5.127 1.00 20.00 H new ATOM 0 HH21 ARG A 52 -38.526 -32.233 -4.043 1.00 20.00 H new ATOM 0 HH22 ARG A 52 -37.267 -31.666 -5.145 1.00 20.00 H new ATOM 962 N PHE A 53 -40.293 -38.084 -4.662 1.00 20.00 N ATOM 963 CA PHE A 53 -40.684 -38.994 -5.740 1.00 20.00 C ATOM 964 C PHE A 53 -40.881 -38.226 -7.047 1.00 20.00 C ATOM 965 O PHE A 53 -40.875 -38.804 -8.135 1.00 20.00 O ATOM 966 CB PHE A 53 -41.965 -39.760 -5.369 1.00 20.00 C ATOM 967 CG PHE A 53 -43.248 -39.104 -5.814 1.00 20.00 C ATOM 968 CD1 PHE A 53 -43.722 -37.960 -5.192 1.00 20.00 C ATOM 969 CD2 PHE A 53 -43.983 -39.642 -6.861 1.00 20.00 C ATOM 970 CE1 PHE A 53 -44.900 -37.367 -5.605 1.00 20.00 C ATOM 971 CE2 PHE A 53 -45.162 -39.054 -7.276 1.00 20.00 C ATOM 972 CZ PHE A 53 -45.620 -37.914 -6.648 1.00 20.00 C ATOM 0 H PHE A 53 -40.961 -38.024 -3.894 1.00 20.00 H new ATOM 0 HA PHE A 53 -39.881 -39.717 -5.882 1.00 20.00 H new ATOM 0 HB2 PHE A 53 -41.914 -40.758 -5.805 1.00 20.00 H new ATOM 0 HB3 PHE A 53 -41.995 -39.886 -4.287 1.00 20.00 H new ATOM 0 HD1 PHE A 53 -43.164 -37.527 -4.375 1.00 20.00 H new ATOM 0 HD2 PHE A 53 -43.628 -40.533 -7.358 1.00 20.00 H new ATOM 0 HE1 PHE A 53 -45.257 -36.475 -5.112 1.00 20.00 H new ATOM 0 HE2 PHE A 53 -45.724 -39.486 -8.091 1.00 20.00 H new ATOM 0 HZ PHE A 53 -46.540 -37.450 -6.972 1.00 20.00 H new ATOM 982 N ALA A 54 -41.034 -36.913 -6.920 1.00 20.00 N ATOM 983 CA ALA A 54 -41.226 -36.031 -8.062 1.00 20.00 C ATOM 984 C ALA A 54 -39.971 -35.953 -8.930 1.00 20.00 C ATOM 985 O ALA A 54 -39.999 -35.394 -10.025 1.00 20.00 O ATOM 986 CB ALA A 54 -41.619 -34.644 -7.581 1.00 20.00 C ATOM 0 H ALA A 54 -41.028 -36.431 -6.021 1.00 20.00 H new ATOM 0 HA ALA A 54 -42.027 -36.443 -8.676 1.00 20.00 H new ATOM 0 HB1 ALA A 54 -41.761 -33.988 -8.440 1.00 20.00 H new ATOM 0 HB2 ALA A 54 -42.547 -34.705 -7.013 1.00 20.00 H new ATOM 0 HB3 ALA A 54 -40.830 -34.243 -6.945 1.00 20.00 H new ATOM 992 N LYS A 55 -38.868 -36.501 -8.436 1.00 20.00 N ATOM 993 CA LYS A 55 -37.633 -36.548 -9.206 1.00 20.00 C ATOM 994 C LYS A 55 -37.681 -37.680 -10.222 1.00 20.00 C ATOM 995 O LYS A 55 -37.015 -37.627 -11.255 1.00 20.00 O ATOM 996 CB LYS A 55 -36.419 -36.747 -8.295 1.00 20.00 C ATOM 997 CG LYS A 55 -36.231 -35.662 -7.245 1.00 20.00 C ATOM 998 CD LYS A 55 -34.897 -35.814 -6.529 1.00 20.00 C ATOM 999 CE LYS A 55 -34.793 -37.147 -5.801 1.00 20.00 C ATOM 1000 NZ LYS A 55 -33.435 -37.367 -5.233 1.00 20.00 N ATOM 0 H LYS A 55 -38.804 -36.918 -7.507 1.00 20.00 H new ATOM 0 HA LYS A 55 -37.535 -35.594 -9.723 1.00 20.00 H new ATOM 0 HB2 LYS A 55 -36.513 -37.709 -7.792 1.00 20.00 H new ATOM 0 HB3 LYS A 55 -35.522 -36.796 -8.912 1.00 20.00 H new ATOM 0 HG2 LYS A 55 -36.283 -34.681 -7.718 1.00 20.00 H new ATOM 0 HG3 LYS A 55 -37.043 -35.709 -6.520 1.00 20.00 H new ATOM 0 HD2 LYS A 55 -34.085 -35.731 -7.252 1.00 20.00 H new ATOM 0 HD3 LYS A 55 -34.773 -35.000 -5.815 1.00 20.00 H new ATOM 0 HE2 LYS A 55 -35.531 -37.181 -5.000 1.00 20.00 H new ATOM 0 HE3 LYS A 55 -35.033 -37.956 -6.490 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 -33.407 -38.285 -4.746 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 -32.733 -37.360 -6.000 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 -33.215 -36.609 -4.556 1.00 20.00 H new ATOM 1014 N MET A 56 -38.495 -38.690 -9.934 1.00 20.00 N ATOM 1015 CA MET A 56 -38.523 -39.912 -10.734 1.00 20.00 C ATOM 1016 C MET A 56 -39.103 -39.663 -12.126 1.00 20.00 C ATOM 1017 O MET A 56 -38.839 -40.416 -13.064 1.00 20.00 O ATOM 1018 CB MET A 56 -39.318 -41.006 -10.010 1.00 20.00 C ATOM 1019 CG MET A 56 -39.254 -42.367 -10.690 1.00 20.00 C ATOM 1020 SD MET A 56 -40.153 -43.643 -9.785 1.00 20.00 S ATOM 1021 CE MET A 56 -39.816 -45.075 -10.807 1.00 20.00 C ATOM 0 H MET A 56 -39.147 -38.687 -9.150 1.00 20.00 H new ATOM 0 HA MET A 56 -37.494 -40.247 -10.862 1.00 20.00 H new ATOM 0 HB2 MET A 56 -38.941 -41.101 -8.992 1.00 20.00 H new ATOM 0 HB3 MET A 56 -40.360 -40.696 -9.937 1.00 20.00 H new ATOM 0 HG2 MET A 56 -39.664 -42.285 -11.697 1.00 20.00 H new ATOM 0 HG3 MET A 56 -38.211 -42.668 -10.794 1.00 20.00 H new ATOM 0 HE1 MET A 56 -40.305 -45.950 -10.379 1.00 20.00 H new ATOM 0 HE2 MET A 56 -40.197 -44.902 -11.813 1.00 20.00 H new ATOM 0 HE3 MET A 56 -38.740 -45.246 -10.851 1.00 20.00 H new ATOM 1031 N ARG A 57 -39.889 -38.602 -12.270 1.00 20.00 N ATOM 1032 CA ARG A 57 -40.435 -38.243 -13.574 1.00 20.00 C ATOM 1033 C ARG A 57 -39.359 -37.595 -14.442 1.00 20.00 C ATOM 1034 O ARG A 57 -39.493 -37.507 -15.662 1.00 20.00 O ATOM 1035 CB ARG A 57 -41.638 -37.304 -13.433 1.00 20.00 C ATOM 1036 CG ARG A 57 -41.318 -35.990 -12.740 1.00 20.00 C ATOM 1037 CD ARG A 57 -42.469 -35.004 -12.858 1.00 20.00 C ATOM 1038 NE ARG A 57 -42.693 -34.599 -14.245 1.00 20.00 N ATOM 1039 CZ ARG A 57 -43.583 -33.684 -14.623 1.00 20.00 C ATOM 1040 NH1 ARG A 57 -44.365 -33.101 -13.727 1.00 20.00 N ATOM 1041 NH2 ARG A 57 -43.689 -33.354 -15.903 1.00 20.00 N ATOM 0 H ARG A 57 -40.161 -37.981 -11.508 1.00 20.00 H new ATOM 0 HA ARG A 57 -40.776 -39.159 -14.057 1.00 20.00 H new ATOM 0 HB2 ARG A 57 -42.039 -37.092 -14.424 1.00 20.00 H new ATOM 0 HB3 ARG A 57 -42.422 -37.816 -12.875 1.00 20.00 H new ATOM 0 HG2 ARG A 57 -41.103 -36.175 -11.688 1.00 20.00 H new ATOM 0 HG3 ARG A 57 -40.419 -35.556 -13.178 1.00 20.00 H new ATOM 0 HD2 ARG A 57 -43.377 -35.455 -12.459 1.00 20.00 H new ATOM 0 HD3 ARG A 57 -42.258 -34.124 -12.251 1.00 20.00 H new ATOM 0 HE ARG A 57 -42.131 -35.046 -14.969 1.00 20.00 H new ATOM 0 HH11 ARG A 57 -44.287 -33.352 -12.742 1.00 20.00 H new ATOM 0 HH12 ARG A 57 -45.045 -32.401 -14.022 1.00 20.00 H new ATOM 0 HH21 ARG A 57 -43.089 -33.801 -16.596 1.00 20.00 H new ATOM 0 HH22 ARG A 57 -44.370 -32.653 -16.194 1.00 20.00 H new