USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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 Set 1.1: C 126 CYS SG : rot 180:sc= 1.24 USER MOD Set 1.2: C 129 CYS SG : rot 180:sc= -0.244 USER MOD Set 1.3: C 139 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 26 CYS SG : rot 180:sc= 1.01 USER MOD Set 2.2: A 29 CYS SG : rot 180:sc= 0.162 USER MOD Set 2.3: A 39 CYS SG : rot 160:sc= -0.0018 USER MOD Single : A 25 GLN : amide:sc= 1.02 K(o=1,f=-0.24) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 166:sc= 1.2 (180deg=1.04) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.144 X(o=-0.14,f=-0.05) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 125 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 128 TYR OH : rot 180:sc= 0 USER MOD Single : C 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 132 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 134 HIS : no HD1:sc= -0.409 X(o=-0.41,f=-0.68) USER MOD Single : C 137 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 27.711 -28.164 -47.811 1.00 0.00 N ATOM 383 CA GLN A 25 27.843 -29.615 -47.599 1.00 0.00 C ATOM 384 C GLN A 25 26.630 -30.204 -46.852 1.00 0.00 C ATOM 385 O GLN A 25 26.105 -29.603 -45.913 1.00 0.00 O ATOM 386 CB GLN A 25 29.163 -29.875 -46.851 1.00 0.00 C ATOM 387 CG GLN A 25 29.529 -31.366 -46.781 1.00 0.00 C ATOM 388 CD GLN A 25 30.908 -31.624 -46.171 1.00 0.00 C ATOM 389 OE1 GLN A 25 31.494 -30.807 -45.475 1.00 0.00 O ATOM 390 NE2 GLN A 25 31.488 -32.778 -46.419 1.00 0.00 N ATOM 0 HA GLN A 25 27.865 -30.122 -48.564 1.00 0.00 H new ATOM 0 HB2 GLN A 25 29.968 -29.332 -47.346 1.00 0.00 H new ATOM 0 HB3 GLN A 25 29.085 -29.478 -45.839 1.00 0.00 H new ATOM 0 HG2 GLN A 25 28.776 -31.890 -46.193 1.00 0.00 H new ATOM 0 HG3 GLN A 25 29.499 -31.788 -47.786 1.00 0.00 H new ATOM 0 HE21 GLN A 25 31.015 -33.473 -46.997 1.00 0.00 H new ATOM 0 HE22 GLN A 25 32.411 -32.978 -46.033 1.00 0.00 H new ATOM 399 N CYS A 26 26.178 -31.387 -47.268 1.00 0.00 N ATOM 400 CA CYS A 26 25.023 -32.096 -46.724 1.00 0.00 C ATOM 401 C CYS A 26 25.235 -32.664 -45.305 1.00 0.00 C ATOM 402 O CYS A 26 26.171 -33.433 -45.077 1.00 0.00 O ATOM 403 CB CYS A 26 24.736 -33.220 -47.724 1.00 0.00 C ATOM 404 SG CYS A 26 23.327 -34.208 -47.178 1.00 0.00 S ATOM 0 H CYS A 26 26.628 -31.899 -48.027 1.00 0.00 H new ATOM 0 HA CYS A 26 24.190 -31.403 -46.605 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.531 -32.796 -48.707 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.615 -33.856 -47.828 1.00 0.00 H new ATOM 0 HG CYS A 26 23.100 -35.154 -48.041 1.00 0.00 H new ATOM 409 N ALA A 27 24.346 -32.353 -44.349 1.00 0.00 N ATOM 410 CA ALA A 27 24.422 -32.964 -43.014 1.00 0.00 C ATOM 411 C ALA A 27 24.059 -34.470 -43.004 1.00 0.00 C ATOM 412 O ALA A 27 24.376 -35.162 -42.033 1.00 0.00 O ATOM 413 CB ALA A 27 23.541 -32.181 -42.033 1.00 0.00 C ATOM 0 H ALA A 27 23.578 -31.693 -44.472 1.00 0.00 H new ATOM 0 HA ALA A 27 25.463 -32.908 -42.697 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.601 -32.638 -41.045 1.00 0.00 H new ATOM 0 HB2 ALA A 27 23.887 -31.149 -41.977 1.00 0.00 H new ATOM 0 HB3 ALA A 27 22.507 -32.198 -42.379 1.00 0.00 H new ATOM 419 N TYR A 28 23.419 -35.004 -44.054 1.00 0.00 N ATOM 420 CA TYR A 28 22.993 -36.407 -44.126 1.00 0.00 C ATOM 421 C TYR A 28 24.004 -37.340 -44.813 1.00 0.00 C ATOM 422 O TYR A 28 24.514 -38.242 -44.149 1.00 0.00 O ATOM 423 CB TYR A 28 21.604 -36.480 -44.785 1.00 0.00 C ATOM 424 CG TYR A 28 20.957 -37.856 -44.838 1.00 0.00 C ATOM 425 CD1 TYR A 28 21.072 -38.759 -43.762 1.00 0.00 C ATOM 426 CD2 TYR A 28 20.207 -38.229 -45.969 1.00 0.00 C ATOM 427 CE1 TYR A 28 20.461 -40.024 -43.814 1.00 0.00 C ATOM 428 CE2 TYR A 28 19.595 -39.495 -46.032 1.00 0.00 C ATOM 429 CZ TYR A 28 19.724 -40.398 -44.957 1.00 0.00 C ATOM 430 OH TYR A 28 19.164 -41.635 -45.051 1.00 0.00 O ATOM 0 H TYR A 28 23.180 -34.466 -44.887 1.00 0.00 H new ATOM 0 HA TYR A 28 22.937 -36.780 -43.103 1.00 0.00 H new ATOM 0 HB2 TYR A 28 20.935 -35.807 -44.249 1.00 0.00 H new ATOM 0 HB3 TYR A 28 21.688 -36.101 -45.804 1.00 0.00 H new ATOM 0 HD1 TYR A 28 21.637 -38.475 -42.886 1.00 0.00 H new ATOM 0 HD2 TYR A 28 20.100 -37.540 -46.794 1.00 0.00 H new ATOM 0 HE1 TYR A 28 20.556 -40.707 -42.982 1.00 0.00 H new ATOM 0 HE2 TYR A 28 19.025 -39.775 -46.906 1.00 0.00 H new ATOM 0 HH TYR A 28 18.693 -41.717 -45.907 1.00 0.00 H new ATOM 440 N CYS A 29 24.324 -37.136 -46.100 1.00 0.00 N ATOM 441 CA CYS A 29 25.242 -38.002 -46.860 1.00 0.00 C ATOM 442 C CYS A 29 26.695 -37.474 -46.969 1.00 0.00 C ATOM 443 O CYS A 29 27.590 -38.211 -47.395 1.00 0.00 O ATOM 444 CB CYS A 29 24.613 -38.303 -48.230 1.00 0.00 C ATOM 445 SG CYS A 29 25.118 -37.076 -49.453 1.00 0.00 S ATOM 0 H CYS A 29 23.951 -36.360 -46.647 1.00 0.00 H new ATOM 0 HA CYS A 29 25.362 -38.928 -46.297 1.00 0.00 H new ATOM 0 HB2 CYS A 29 24.912 -39.297 -48.561 1.00 0.00 H new ATOM 0 HB3 CYS A 29 23.527 -38.310 -48.142 1.00 0.00 H new ATOM 0 HG CYS A 29 24.574 -37.357 -50.600 1.00 0.00 H new ATOM 450 N LYS A 30 26.925 -36.216 -46.561 1.00 0.00 N ATOM 451 CA LYS A 30 28.214 -35.493 -46.534 1.00 0.00 C ATOM 452 C LYS A 30 28.758 -35.069 -47.911 1.00 0.00 C ATOM 453 O LYS A 30 29.858 -34.516 -47.979 1.00 0.00 O ATOM 454 CB LYS A 30 29.247 -36.188 -45.610 1.00 0.00 C ATOM 455 CG LYS A 30 28.949 -36.095 -44.098 1.00 0.00 C ATOM 456 CD LYS A 30 27.624 -36.728 -43.637 1.00 0.00 C ATOM 457 CE LYS A 30 27.551 -36.801 -42.109 1.00 0.00 C ATOM 458 NZ LYS A 30 26.224 -37.279 -41.657 1.00 0.00 N1+ ATOM 0 H LYS A 30 26.163 -35.632 -46.216 1.00 0.00 H new ATOM 0 HA LYS A 30 27.999 -34.529 -46.073 1.00 0.00 H new ATOM 0 HB2 LYS A 30 29.307 -37.240 -45.887 1.00 0.00 H new ATOM 0 HB3 LYS A 30 30.228 -35.752 -45.797 1.00 0.00 H new ATOM 0 HG2 LYS A 30 29.766 -36.572 -43.556 1.00 0.00 H new ATOM 0 HG3 LYS A 30 28.947 -35.043 -43.811 1.00 0.00 H new ATOM 0 HD2 LYS A 30 26.786 -36.143 -44.017 1.00 0.00 H new ATOM 0 HD3 LYS A 30 27.530 -37.729 -44.057 1.00 0.00 H new ATOM 0 HE2 LYS A 30 28.327 -37.470 -41.737 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.749 -35.816 -41.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 26.274 -37.544 -40.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 25.522 -36.522 -41.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 25.943 -38.107 -42.220 1.00 0.00 H new ATOM 472 N GLU A 31 28.003 -35.242 -48.998 1.00 0.00 N ATOM 473 CA GLU A 31 28.377 -34.723 -50.328 1.00 0.00 C ATOM 474 C GLU A 31 28.279 -33.180 -50.376 1.00 0.00 C ATOM 475 O GLU A 31 27.673 -32.548 -49.503 1.00 0.00 O ATOM 476 CB GLU A 31 27.493 -35.342 -51.427 1.00 0.00 C ATOM 477 CG GLU A 31 27.820 -36.815 -51.716 1.00 0.00 C ATOM 478 CD GLU A 31 29.173 -36.973 -52.437 1.00 0.00 C ATOM 479 OE1 GLU A 31 29.223 -36.826 -53.683 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 30.200 -37.240 -51.767 1.00 0.00 O ATOM 0 H GLU A 31 27.115 -35.744 -48.988 1.00 0.00 H new ATOM 0 HA GLU A 31 29.413 -35.007 -50.510 1.00 0.00 H new ATOM 0 HB2 GLU A 31 26.447 -35.261 -51.130 1.00 0.00 H new ATOM 0 HB3 GLU A 31 27.609 -34.765 -52.344 1.00 0.00 H new ATOM 0 HG2 GLU A 31 27.840 -37.373 -50.780 1.00 0.00 H new ATOM 0 HG3 GLU A 31 27.030 -37.249 -52.328 1.00 0.00 H new ATOM 487 N LYS A 32 28.873 -32.565 -51.407 1.00 0.00 N ATOM 488 CA LYS A 32 28.914 -31.105 -51.610 1.00 0.00 C ATOM 489 C LYS A 32 27.930 -30.597 -52.675 1.00 0.00 C ATOM 490 O LYS A 32 27.431 -31.359 -53.506 1.00 0.00 O ATOM 491 CB LYS A 32 30.365 -30.671 -51.903 1.00 0.00 C ATOM 492 CG LYS A 32 30.915 -31.201 -53.244 1.00 0.00 C ATOM 493 CD LYS A 32 32.355 -30.746 -53.533 1.00 0.00 C ATOM 494 CE LYS A 32 33.369 -31.360 -52.556 1.00 0.00 C ATOM 495 NZ LYS A 32 34.763 -30.979 -52.908 1.00 0.00 N1+ ATOM 0 H LYS A 32 29.352 -33.081 -52.145 1.00 0.00 H new ATOM 0 HA LYS A 32 28.576 -30.636 -50.686 1.00 0.00 H new ATOM 0 HB2 LYS A 32 30.415 -29.582 -51.905 1.00 0.00 H new ATOM 0 HB3 LYS A 32 31.008 -31.018 -51.095 1.00 0.00 H new ATOM 0 HG2 LYS A 32 30.880 -32.290 -53.238 1.00 0.00 H new ATOM 0 HG3 LYS A 32 30.266 -30.866 -54.053 1.00 0.00 H new ATOM 0 HD2 LYS A 32 32.623 -31.023 -54.553 1.00 0.00 H new ATOM 0 HD3 LYS A 32 32.409 -29.659 -53.473 1.00 0.00 H new ATOM 0 HE2 LYS A 32 33.145 -31.029 -51.542 1.00 0.00 H new ATOM 0 HE3 LYS A 32 33.274 -32.446 -52.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 35.423 -31.410 -52.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 34.984 -31.316 -53.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 34.859 -29.944 -52.875 1.00 0.00 H new ATOM 509 N GLY A 33 27.662 -29.292 -52.642 1.00 0.00 N ATOM 510 CA GLY A 33 26.773 -28.567 -53.560 1.00 0.00 C ATOM 511 C GLY A 33 25.310 -28.458 -53.101 1.00 0.00 C ATOM 512 O GLY A 33 24.494 -27.878 -53.820 1.00 0.00 O ATOM 0 H GLY A 33 28.078 -28.678 -51.941 1.00 0.00 H new ATOM 0 HA2 GLY A 33 27.168 -27.561 -53.705 1.00 0.00 H new ATOM 0 HA3 GLY A 33 26.797 -29.062 -54.531 1.00 0.00 H new ATOM 516 N HIS A 34 24.963 -29.010 -51.933 1.00 0.00 N ATOM 517 CA HIS A 34 23.604 -29.023 -51.371 1.00 0.00 C ATOM 518 C HIS A 34 23.598 -29.249 -49.844 1.00 0.00 C ATOM 519 O HIS A 34 24.640 -29.471 -49.226 1.00 0.00 O ATOM 520 CB HIS A 34 22.779 -30.115 -52.089 1.00 0.00 C ATOM 521 CG HIS A 34 23.328 -31.517 -51.952 1.00 0.00 C ATOM 522 ND1 HIS A 34 24.200 -32.141 -52.819 1.00 0.00 N ATOM 523 CD2 HIS A 34 23.016 -32.428 -50.977 1.00 0.00 C ATOM 524 CE1 HIS A 34 24.405 -33.393 -52.381 1.00 0.00 C ATOM 525 NE2 HIS A 34 23.711 -33.612 -51.253 1.00 0.00 N ATOM 0 H HIS A 34 25.642 -29.476 -51.331 1.00 0.00 H new ATOM 0 HA HIS A 34 23.156 -28.043 -51.536 1.00 0.00 H new ATOM 0 HB2 HIS A 34 21.762 -30.098 -51.698 1.00 0.00 H new ATOM 0 HB3 HIS A 34 22.717 -29.866 -53.148 1.00 0.00 H new ATOM 0 HD2 HIS A 34 22.351 -32.262 -50.142 1.00 0.00 H new ATOM 0 HE1 HIS A 34 25.038 -34.121 -52.867 1.00 0.00 H new ATOM 0 HE2 HIS A 34 23.693 -34.472 -50.705 1.00 0.00 H new ATOM 533 N TRP A 35 22.403 -29.223 -49.244 1.00 0.00 N ATOM 534 CA TRP A 35 22.117 -29.500 -47.826 1.00 0.00 C ATOM 535 C TRP A 35 21.256 -30.768 -47.718 1.00 0.00 C ATOM 536 O TRP A 35 20.648 -31.190 -48.708 1.00 0.00 O ATOM 537 CB TRP A 35 21.343 -28.323 -47.203 1.00 0.00 C ATOM 538 CG TRP A 35 22.112 -27.112 -46.774 1.00 0.00 C ATOM 539 CD1 TRP A 35 23.208 -26.595 -47.374 1.00 0.00 C ATOM 540 CD2 TRP A 35 21.816 -26.221 -45.652 1.00 0.00 C ATOM 541 NE1 TRP A 35 23.600 -25.448 -46.712 1.00 0.00 N ATOM 542 CE2 TRP A 35 22.775 -25.165 -45.646 1.00 0.00 C ATOM 543 CE3 TRP A 35 20.822 -26.189 -44.649 1.00 0.00 C ATOM 544 CZ2 TRP A 35 22.741 -24.125 -44.705 1.00 0.00 C ATOM 545 CZ3 TRP A 35 20.786 -25.156 -43.692 1.00 0.00 C ATOM 546 CH2 TRP A 35 21.743 -24.126 -43.717 1.00 0.00 C ATOM 0 H TRP A 35 21.556 -28.994 -49.764 1.00 0.00 H new ATOM 0 HA TRP A 35 23.060 -29.638 -47.296 1.00 0.00 H new ATOM 0 HB2 TRP A 35 20.592 -28.001 -47.924 1.00 0.00 H new ATOM 0 HB3 TRP A 35 20.807 -28.702 -46.332 1.00 0.00 H new ATOM 0 HD1 TRP A 35 23.701 -27.015 -48.238 1.00 0.00 H new ATOM 0 HE1 TRP A 35 24.403 -24.879 -46.980 1.00 0.00 H new ATOM 0 HE3 TRP A 35 20.077 -26.970 -44.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 23.474 -23.333 -44.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 20.017 -25.155 -42.933 1.00 0.00 H new ATOM 0 HH2 TRP A 35 21.711 -23.338 -42.979 1.00 0.00 H new ATOM 557 N ALA A 36 21.127 -31.342 -46.515 1.00 0.00 N ATOM 558 CA ALA A 36 20.291 -32.527 -46.266 1.00 0.00 C ATOM 559 C ALA A 36 18.855 -32.374 -46.813 1.00 0.00 C ATOM 560 O ALA A 36 18.289 -33.322 -47.362 1.00 0.00 O ATOM 561 CB ALA A 36 20.306 -32.820 -44.761 1.00 0.00 C ATOM 0 H ALA A 36 21.602 -30.996 -45.681 1.00 0.00 H new ATOM 0 HA ALA A 36 20.709 -33.374 -46.810 1.00 0.00 H new ATOM 0 HB1 ALA A 36 19.691 -33.696 -44.555 1.00 0.00 H new ATOM 0 HB2 ALA A 36 21.329 -33.010 -44.438 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.908 -31.962 -44.219 1.00 0.00 H new ATOM 567 N LYS A 37 18.302 -31.155 -46.717 1.00 0.00 N ATOM 568 CA LYS A 37 16.975 -30.740 -47.214 1.00 0.00 C ATOM 569 C LYS A 37 16.712 -31.096 -48.687 1.00 0.00 C ATOM 570 O LYS A 37 15.556 -31.252 -49.078 1.00 0.00 O ATOM 571 CB LYS A 37 16.813 -29.220 -47.019 1.00 0.00 C ATOM 572 CG LYS A 37 16.903 -28.771 -45.550 1.00 0.00 C ATOM 573 CD LYS A 37 16.721 -27.250 -45.438 1.00 0.00 C ATOM 574 CE LYS A 37 16.807 -26.807 -43.972 1.00 0.00 C ATOM 575 NZ LYS A 37 16.620 -25.338 -43.837 1.00 0.00 N1+ ATOM 0 H LYS A 37 18.796 -30.386 -46.264 1.00 0.00 H new ATOM 0 HA LYS A 37 16.242 -31.298 -46.632 1.00 0.00 H new ATOM 0 HB2 LYS A 37 17.582 -28.705 -47.595 1.00 0.00 H new ATOM 0 HB3 LYS A 37 15.850 -28.911 -47.426 1.00 0.00 H new ATOM 0 HG2 LYS A 37 16.139 -29.279 -44.961 1.00 0.00 H new ATOM 0 HG3 LYS A 37 17.869 -29.059 -45.135 1.00 0.00 H new ATOM 0 HD2 LYS A 37 17.487 -26.742 -46.024 1.00 0.00 H new ATOM 0 HD3 LYS A 37 15.757 -26.961 -45.856 1.00 0.00 H new ATOM 0 HE2 LYS A 37 16.048 -27.327 -43.388 1.00 0.00 H new ATOM 0 HE3 LYS A 37 17.776 -27.091 -43.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 16.684 -25.071 -42.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 17.360 -24.843 -44.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 15.686 -25.071 -44.208 1.00 0.00 H new ATOM 589 N ASP A 38 17.768 -31.223 -49.494 1.00 0.00 N ATOM 590 CA ASP A 38 17.722 -31.543 -50.923 1.00 0.00 C ATOM 591 C ASP A 38 18.633 -32.727 -51.314 1.00 0.00 C ATOM 592 O ASP A 38 18.969 -32.892 -52.489 1.00 0.00 O ATOM 593 CB ASP A 38 18.059 -30.259 -51.694 1.00 0.00 C ATOM 594 CG ASP A 38 17.513 -30.265 -53.135 1.00 0.00 C ATOM 595 OD1 ASP A 38 16.323 -30.618 -53.329 1.00 0.00 O1- ATOM 596 OD2 ASP A 38 18.249 -29.862 -54.067 1.00 0.00 O ATOM 0 H ASP A 38 18.722 -31.100 -49.154 1.00 0.00 H new ATOM 0 HA ASP A 38 16.721 -31.886 -51.185 1.00 0.00 H new ATOM 0 HB2 ASP A 38 17.650 -29.402 -51.159 1.00 0.00 H new ATOM 0 HB3 ASP A 38 19.141 -30.131 -51.721 1.00 0.00 H new ATOM 601 N CYS A 39 19.048 -33.545 -50.337 1.00 0.00 N ATOM 602 CA CYS A 39 19.937 -34.689 -50.536 1.00 0.00 C ATOM 603 C CYS A 39 19.452 -35.694 -51.620 1.00 0.00 C ATOM 604 O CYS A 39 18.336 -36.215 -51.508 1.00 0.00 O ATOM 605 CB CYS A 39 20.108 -35.355 -49.168 1.00 0.00 C ATOM 606 SG CYS A 39 21.049 -36.895 -49.329 1.00 0.00 S ATOM 0 H CYS A 39 18.766 -33.423 -49.364 1.00 0.00 H new ATOM 0 HA CYS A 39 20.891 -34.336 -50.929 1.00 0.00 H new ATOM 0 HB2 CYS A 39 20.623 -34.676 -48.488 1.00 0.00 H new ATOM 0 HB3 CYS A 39 19.131 -35.562 -48.733 1.00 0.00 H new ATOM 0 HG CYS A 39 21.548 -37.222 -48.174 1.00 0.00 H new ATOM 3538 N GLN C 125 53.177 -21.657 -21.067 1.00 0.00 N ATOM 3539 CA GLN C 125 54.056 -22.107 -22.165 1.00 0.00 C ATOM 3540 C GLN C 125 54.785 -20.962 -22.904 1.00 0.00 C ATOM 3541 O GLN C 125 54.460 -19.787 -22.732 1.00 0.00 O ATOM 3542 CB GLN C 125 53.208 -22.876 -23.206 1.00 0.00 C ATOM 3543 CG GLN C 125 52.631 -24.201 -22.696 1.00 0.00 C ATOM 3544 CD GLN C 125 51.834 -24.905 -23.796 1.00 0.00 C ATOM 3545 OE1 GLN C 125 50.784 -24.456 -24.240 1.00 0.00 O ATOM 3546 NE2 GLN C 125 52.306 -26.028 -24.297 1.00 0.00 N ATOM 0 HA GLN C 125 54.820 -22.731 -21.702 1.00 0.00 H new ATOM 0 HB2 GLN C 125 52.387 -22.237 -23.531 1.00 0.00 H new ATOM 0 HB3 GLN C 125 53.824 -23.075 -24.083 1.00 0.00 H new ATOM 0 HG2 GLN C 125 53.439 -24.848 -22.356 1.00 0.00 H new ATOM 0 HG3 GLN C 125 51.987 -24.016 -21.836 1.00 0.00 H new ATOM 0 HE21 GLN C 125 53.179 -26.418 -23.941 1.00 0.00 H new ATOM 0 HE22 GLN C 125 51.799 -26.507 -25.041 1.00 0.00 H new ATOM 3555 N CYS C 126 55.712 -21.309 -23.801 1.00 0.00 N ATOM 3556 CA CYS C 126 56.422 -20.403 -24.708 1.00 0.00 C ATOM 3557 C CYS C 126 55.889 -20.553 -26.148 1.00 0.00 C ATOM 3558 O CYS C 126 55.866 -21.663 -26.692 1.00 0.00 O ATOM 3559 CB CYS C 126 57.915 -20.741 -24.646 1.00 0.00 C ATOM 3560 SG CYS C 126 58.790 -19.844 -25.957 1.00 0.00 S ATOM 0 H CYS C 126 56.002 -22.279 -23.920 1.00 0.00 H new ATOM 0 HA CYS C 126 56.262 -19.368 -24.405 1.00 0.00 H new ATOM 0 HB2 CYS C 126 58.320 -20.470 -23.671 1.00 0.00 H new ATOM 0 HB3 CYS C 126 58.061 -21.815 -24.764 1.00 0.00 H new ATOM 0 HG CYS C 126 60.058 -20.128 -25.905 1.00 0.00 H new ATOM 3565 N ALA C 127 55.487 -19.445 -26.784 1.00 0.00 N ATOM 3566 CA ALA C 127 55.001 -19.461 -28.168 1.00 0.00 C ATOM 3567 C ALA C 127 56.092 -19.695 -29.248 1.00 0.00 C ATOM 3568 O ALA C 127 55.742 -19.781 -30.427 1.00 0.00 O ATOM 3569 CB ALA C 127 54.185 -18.187 -28.429 1.00 0.00 C ATOM 0 H ALA C 127 55.490 -18.519 -26.357 1.00 0.00 H new ATOM 0 HA ALA C 127 54.362 -20.339 -28.267 1.00 0.00 H new ATOM 0 HB1 ALA C 127 53.821 -18.192 -29.456 1.00 0.00 H new ATOM 0 HB2 ALA C 127 53.338 -18.151 -27.744 1.00 0.00 H new ATOM 0 HB3 ALA C 127 54.816 -17.312 -28.273 1.00 0.00 H new ATOM 3575 N TYR C 128 57.383 -19.811 -28.884 1.00 0.00 N ATOM 3576 CA TYR C 128 58.497 -20.044 -29.819 1.00 0.00 C ATOM 3577 C TYR C 128 59.126 -21.447 -29.719 1.00 0.00 C ATOM 3578 O TYR C 128 59.466 -22.016 -30.754 1.00 0.00 O ATOM 3579 CB TYR C 128 59.586 -18.984 -29.597 1.00 0.00 C ATOM 3580 CG TYR C 128 60.652 -18.918 -30.688 1.00 0.00 C ATOM 3581 CD1 TYR C 128 61.675 -19.886 -30.760 1.00 0.00 C ATOM 3582 CD2 TYR C 128 60.618 -17.885 -31.644 1.00 0.00 C ATOM 3583 CE1 TYR C 128 62.669 -19.801 -31.755 1.00 0.00 C ATOM 3584 CE2 TYR C 128 61.595 -17.800 -32.651 1.00 0.00 C ATOM 3585 CZ TYR C 128 62.639 -18.750 -32.699 1.00 0.00 C ATOM 3586 OH TYR C 128 63.619 -18.659 -33.637 1.00 0.00 O ATOM 0 H TYR C 128 57.686 -19.744 -27.912 1.00 0.00 H new ATOM 0 HA TYR C 128 58.069 -19.970 -30.819 1.00 0.00 H new ATOM 0 HB2 TYR C 128 59.110 -18.007 -29.515 1.00 0.00 H new ATOM 0 HB3 TYR C 128 60.075 -19.181 -28.643 1.00 0.00 H new ATOM 0 HD1 TYR C 128 61.697 -20.698 -30.048 1.00 0.00 H new ATOM 0 HD2 TYR C 128 59.830 -17.147 -31.603 1.00 0.00 H new ATOM 0 HE1 TYR C 128 63.455 -20.540 -31.796 1.00 0.00 H new ATOM 0 HE2 TYR C 128 61.547 -17.010 -33.386 1.00 0.00 H new ATOM 0 HH TYR C 128 63.452 -17.882 -34.210 1.00 0.00 H new ATOM 3596 N CYS C 129 59.310 -22.020 -28.519 1.00 0.00 N ATOM 3597 CA CYS C 129 59.973 -23.329 -28.349 1.00 0.00 C ATOM 3598 C CYS C 129 59.128 -24.413 -27.641 1.00 0.00 C ATOM 3599 O CYS C 129 59.556 -25.569 -27.550 1.00 0.00 O ATOM 3600 CB CYS C 129 61.343 -23.108 -27.690 1.00 0.00 C ATOM 3601 SG CYS C 129 61.198 -23.171 -25.893 1.00 0.00 S ATOM 0 H CYS C 129 59.007 -21.595 -27.643 1.00 0.00 H new ATOM 0 HA CYS C 129 60.107 -23.753 -29.344 1.00 0.00 H new ATOM 0 HB2 CYS C 129 62.044 -23.870 -28.031 1.00 0.00 H new ATOM 0 HB3 CYS C 129 61.748 -22.143 -27.994 1.00 0.00 H new ATOM 0 HG CYS C 129 62.367 -22.984 -25.356 1.00 0.00 H new ATOM 3606 N LYS C 130 57.924 -24.052 -27.172 1.00 0.00 N ATOM 3607 CA LYS C 130 56.941 -24.918 -26.488 1.00 0.00 C ATOM 3608 C LYS C 130 57.310 -25.314 -25.045 1.00 0.00 C ATOM 3609 O LYS C 130 56.538 -26.034 -24.408 1.00 0.00 O ATOM 3610 CB LYS C 130 56.534 -26.128 -27.365 1.00 0.00 C ATOM 3611 CG LYS C 130 56.147 -25.741 -28.806 1.00 0.00 C ATOM 3612 CD LYS C 130 55.793 -26.976 -29.643 1.00 0.00 C ATOM 3613 CE LYS C 130 55.514 -26.554 -31.092 1.00 0.00 C ATOM 3614 NZ LYS C 130 55.214 -27.727 -31.956 1.00 0.00 N1+ ATOM 0 H LYS C 130 57.587 -23.094 -27.263 1.00 0.00 H new ATOM 0 HA LYS C 130 56.056 -24.295 -26.360 1.00 0.00 H new ATOM 0 HB2 LYS C 130 57.361 -26.837 -27.398 1.00 0.00 H new ATOM 0 HB3 LYS C 130 55.693 -26.640 -26.896 1.00 0.00 H new ATOM 0 HG2 LYS C 130 55.297 -25.059 -28.785 1.00 0.00 H new ATOM 0 HG3 LYS C 130 56.973 -25.207 -29.275 1.00 0.00 H new ATOM 0 HD2 LYS C 130 56.612 -27.694 -29.614 1.00 0.00 H new ATOM 0 HD3 LYS C 130 54.918 -27.473 -29.224 1.00 0.00 H new ATOM 0 HE2 LYS C 130 54.673 -25.861 -31.114 1.00 0.00 H new ATOM 0 HE3 LYS C 130 56.378 -26.020 -31.489 1.00 0.00 H new ATOM 0 HZ1 LYS C 130 55.031 -27.405 -32.928 1.00 0.00 H new ATOM 0 HZ2 LYS C 130 56.026 -28.376 -31.954 1.00 0.00 H new ATOM 0 HZ3 LYS C 130 54.375 -28.221 -31.591 1.00 0.00 H new ATOM 3628 N GLU C 131 58.436 -24.835 -24.500 1.00 0.00 N ATOM 3629 CA GLU C 131 58.807 -25.033 -23.082 1.00 0.00 C ATOM 3630 C GLU C 131 57.828 -24.292 -22.142 1.00 0.00 C ATOM 3631 O GLU C 131 56.923 -23.588 -22.600 1.00 0.00 O ATOM 3632 CB GLU C 131 60.266 -24.593 -22.818 1.00 0.00 C ATOM 3633 CG GLU C 131 61.265 -25.640 -23.341 1.00 0.00 C ATOM 3634 CD GLU C 131 62.743 -25.283 -23.065 1.00 0.00 C ATOM 3635 OE1 GLU C 131 63.049 -24.585 -22.065 1.00 0.00 O1- ATOM 3636 OE2 GLU C 131 63.630 -25.772 -23.810 1.00 0.00 O ATOM 0 H GLU C 131 59.122 -24.296 -25.028 1.00 0.00 H new ATOM 0 HA GLU C 131 58.736 -26.099 -22.868 1.00 0.00 H new ATOM 0 HB2 GLU C 131 60.453 -23.634 -23.302 1.00 0.00 H new ATOM 0 HB3 GLU C 131 60.416 -24.445 -21.749 1.00 0.00 H new ATOM 0 HG2 GLU C 131 61.042 -26.603 -22.882 1.00 0.00 H new ATOM 0 HG3 GLU C 131 61.124 -25.759 -24.415 1.00 0.00 H new ATOM 3643 N LYS C 132 58.005 -24.441 -20.821 1.00 0.00 N ATOM 3644 CA LYS C 132 57.157 -23.831 -19.780 1.00 0.00 C ATOM 3645 C LYS C 132 57.953 -22.990 -18.776 1.00 0.00 C ATOM 3646 O LYS C 132 59.160 -23.176 -18.605 1.00 0.00 O ATOM 3647 CB LYS C 132 56.362 -24.931 -19.052 1.00 0.00 C ATOM 3648 CG LYS C 132 55.291 -25.583 -19.940 1.00 0.00 C ATOM 3649 CD LYS C 132 54.531 -26.668 -19.164 1.00 0.00 C ATOM 3650 CE LYS C 132 53.473 -27.327 -20.056 1.00 0.00 C ATOM 3651 NZ LYS C 132 52.737 -28.396 -19.329 1.00 0.00 N1+ ATOM 0 H LYS C 132 58.762 -25.004 -20.434 1.00 0.00 H new ATOM 0 HA LYS C 132 56.472 -23.145 -20.279 1.00 0.00 H new ATOM 0 HB2 LYS C 132 57.052 -25.698 -18.701 1.00 0.00 H new ATOM 0 HB3 LYS C 132 55.885 -24.504 -18.170 1.00 0.00 H new ATOM 0 HG2 LYS C 132 54.593 -24.824 -20.293 1.00 0.00 H new ATOM 0 HG3 LYS C 132 55.759 -26.020 -20.822 1.00 0.00 H new ATOM 0 HD2 LYS C 132 55.230 -27.422 -18.802 1.00 0.00 H new ATOM 0 HD3 LYS C 132 54.054 -26.229 -18.288 1.00 0.00 H new ATOM 0 HE2 LYS C 132 52.769 -26.572 -20.406 1.00 0.00 H new ATOM 0 HE3 LYS C 132 53.952 -27.750 -20.939 1.00 0.00 H new ATOM 0 HZ1 LYS C 132 52.029 -28.821 -19.961 1.00 0.00 H new ATOM 0 HZ2 LYS C 132 53.407 -29.128 -19.017 1.00 0.00 H new ATOM 0 HZ3 LYS C 132 52.260 -27.987 -18.500 1.00 0.00 H new ATOM 3665 N GLY C 133 57.261 -22.064 -18.114 1.00 0.00 N ATOM 3666 CA GLY C 133 57.804 -21.146 -17.101 1.00 0.00 C ATOM 3667 C GLY C 133 58.210 -19.765 -17.640 1.00 0.00 C ATOM 3668 O GLY C 133 58.593 -18.891 -16.859 1.00 0.00 O ATOM 0 H GLY C 133 56.263 -21.923 -18.272 1.00 0.00 H new ATOM 0 HA2 GLY C 133 57.060 -21.011 -16.316 1.00 0.00 H new ATOM 0 HA3 GLY C 133 58.674 -21.611 -16.638 1.00 0.00 H new ATOM 3672 N HIS C 134 58.124 -19.556 -18.957 1.00 0.00 N ATOM 3673 CA HIS C 134 58.458 -18.312 -19.660 1.00 0.00 C ATOM 3674 C HIS C 134 57.688 -18.206 -20.992 1.00 0.00 C ATOM 3675 O HIS C 134 57.161 -19.201 -21.490 1.00 0.00 O ATOM 3676 CB HIS C 134 59.978 -18.257 -19.909 1.00 0.00 C ATOM 3677 CG HIS C 134 60.503 -19.354 -20.807 1.00 0.00 C ATOM 3678 ND1 HIS C 134 61.103 -20.530 -20.406 1.00 0.00 N ATOM 3679 CD2 HIS C 134 60.487 -19.359 -22.176 1.00 0.00 C ATOM 3680 CE1 HIS C 134 61.442 -21.223 -21.508 1.00 0.00 C ATOM 3681 NE2 HIS C 134 61.078 -20.550 -22.610 1.00 0.00 N ATOM 0 H HIS C 134 57.804 -20.285 -19.594 1.00 0.00 H new ATOM 0 HA HIS C 134 58.163 -17.466 -19.039 1.00 0.00 H new ATOM 0 HB2 HIS C 134 60.227 -17.292 -20.351 1.00 0.00 H new ATOM 0 HB3 HIS C 134 60.493 -18.311 -18.950 1.00 0.00 H new ATOM 0 HD2 HIS C 134 60.088 -18.580 -22.809 1.00 0.00 H new ATOM 0 HE1 HIS C 134 61.936 -22.183 -21.506 1.00 0.00 H new ATOM 0 HE2 HIS C 134 61.207 -20.849 -23.577 1.00 0.00 H new ATOM 3689 N TRP C 135 57.656 -17.008 -21.582 1.00 0.00 N ATOM 3690 CA TRP C 135 57.023 -16.704 -22.879 1.00 0.00 C ATOM 3691 C TRP C 135 58.088 -16.492 -23.969 1.00 0.00 C ATOM 3692 O TRP C 135 59.269 -16.336 -23.656 1.00 0.00 O ATOM 3693 CB TRP C 135 56.154 -15.441 -22.730 1.00 0.00 C ATOM 3694 CG TRP C 135 54.778 -15.618 -22.162 1.00 0.00 C ATOM 3695 CD1 TRP C 135 54.411 -16.520 -21.224 1.00 0.00 C ATOM 3696 CD2 TRP C 135 53.563 -14.872 -22.488 1.00 0.00 C ATOM 3697 NE1 TRP C 135 53.067 -16.384 -20.946 1.00 0.00 N ATOM 3698 CE2 TRP C 135 52.495 -15.374 -21.687 1.00 0.00 C ATOM 3699 CE3 TRP C 135 53.252 -13.824 -23.383 1.00 0.00 C ATOM 3700 CZ2 TRP C 135 51.195 -14.854 -21.754 1.00 0.00 C ATOM 3701 CZ3 TRP C 135 51.943 -13.306 -23.472 1.00 0.00 C ATOM 3702 CH2 TRP C 135 50.916 -13.817 -22.659 1.00 0.00 C ATOM 0 H TRP C 135 58.086 -16.187 -21.156 1.00 0.00 H new ATOM 0 HA TRP C 135 56.399 -17.546 -23.179 1.00 0.00 H new ATOM 0 HB2 TRP C 135 56.692 -14.734 -22.098 1.00 0.00 H new ATOM 0 HB3 TRP C 135 56.057 -14.980 -23.713 1.00 0.00 H new ATOM 0 HD1 TRP C 135 55.071 -17.239 -20.762 1.00 0.00 H new ATOM 0 HE1 TRP C 135 52.559 -16.960 -20.275 1.00 0.00 H new ATOM 0 HE3 TRP C 135 54.030 -13.413 -24.010 1.00 0.00 H new ATOM 0 HZ2 TRP C 135 50.416 -15.247 -21.117 1.00 0.00 H new ATOM 0 HZ3 TRP C 135 51.728 -12.511 -24.170 1.00 0.00 H new ATOM 0 HH2 TRP C 135 49.917 -13.414 -22.730 1.00 0.00 H new ATOM 3713 N ALA C 136 57.685 -16.428 -25.244 1.00 0.00 N ATOM 3714 CA ALA C 136 58.589 -16.202 -26.383 1.00 0.00 C ATOM 3715 C ALA C 136 59.515 -14.984 -26.183 1.00 0.00 C ATOM 3716 O ALA C 136 60.714 -15.058 -26.458 1.00 0.00 O ATOM 3717 CB ALA C 136 57.744 -16.070 -27.657 1.00 0.00 C ATOM 0 H ALA C 136 56.708 -16.533 -25.519 1.00 0.00 H new ATOM 0 HA ALA C 136 59.259 -17.058 -26.470 1.00 0.00 H new ATOM 0 HB1 ALA C 136 58.399 -15.902 -28.512 1.00 0.00 H new ATOM 0 HB2 ALA C 136 57.173 -16.986 -27.812 1.00 0.00 H new ATOM 0 HB3 ALA C 136 57.059 -15.229 -27.554 1.00 0.00 H new ATOM 3723 N LYS C 137 58.973 -13.888 -25.631 1.00 0.00 N ATOM 3724 CA LYS C 137 59.685 -12.637 -25.294 1.00 0.00 C ATOM 3725 C LYS C 137 60.867 -12.813 -24.319 1.00 0.00 C ATOM 3726 O LYS C 137 61.690 -11.909 -24.184 1.00 0.00 O ATOM 3727 CB LYS C 137 58.680 -11.616 -24.726 1.00 0.00 C ATOM 3728 CG LYS C 137 57.600 -11.210 -25.746 1.00 0.00 C ATOM 3729 CD LYS C 137 56.668 -10.103 -25.228 1.00 0.00 C ATOM 3730 CE LYS C 137 55.806 -10.569 -24.044 1.00 0.00 C ATOM 3731 NZ LYS C 137 54.897 -9.491 -23.573 1.00 0.00 N1+ ATOM 0 H LYS C 137 57.982 -13.843 -25.395 1.00 0.00 H new ATOM 0 HA LYS C 137 60.127 -12.279 -26.224 1.00 0.00 H new ATOM 0 HB2 LYS C 137 58.199 -12.039 -23.844 1.00 0.00 H new ATOM 0 HB3 LYS C 137 59.218 -10.726 -24.400 1.00 0.00 H new ATOM 0 HG2 LYS C 137 58.083 -10.871 -26.662 1.00 0.00 H new ATOM 0 HG3 LYS C 137 57.005 -12.086 -26.005 1.00 0.00 H new ATOM 0 HD2 LYS C 137 57.264 -9.243 -24.923 1.00 0.00 H new ATOM 0 HD3 LYS C 137 56.019 -9.770 -26.038 1.00 0.00 H new ATOM 0 HE2 LYS C 137 55.218 -11.438 -24.340 1.00 0.00 H new ATOM 0 HE3 LYS C 137 56.452 -10.885 -23.225 1.00 0.00 H new ATOM 0 HZ1 LYS C 137 54.330 -9.839 -22.774 1.00 0.00 H new ATOM 0 HZ2 LYS C 137 55.460 -8.671 -23.267 1.00 0.00 H new ATOM 0 HZ3 LYS C 137 54.264 -9.207 -24.348 1.00 0.00 H new ATOM 3745 N ASP C 138 60.964 -13.970 -23.662 1.00 0.00 N ATOM 3746 CA ASP C 138 62.004 -14.353 -22.698 1.00 0.00 C ATOM 3747 C ASP C 138 62.593 -15.755 -22.999 1.00 0.00 C ATOM 3748 O ASP C 138 63.315 -16.315 -22.168 1.00 0.00 O ATOM 3749 CB ASP C 138 61.409 -14.287 -21.279 1.00 0.00 C ATOM 3750 CG ASP C 138 61.063 -12.850 -20.854 1.00 0.00 C ATOM 3751 OD1 ASP C 138 61.986 -12.101 -20.448 1.00 0.00 O ATOM 3752 OD2 ASP C 138 59.867 -12.471 -20.895 1.00 0.00 O1- ATOM 0 H ASP C 138 60.277 -14.712 -23.795 1.00 0.00 H new ATOM 0 HA ASP C 138 62.836 -13.653 -22.781 1.00 0.00 H new ATOM 0 HB2 ASP C 138 60.510 -14.902 -21.236 1.00 0.00 H new ATOM 0 HB3 ASP C 138 62.120 -14.711 -20.570 1.00 0.00 H new ATOM 3757 N CYS C 139 62.298 -16.335 -24.174 1.00 0.00 N ATOM 3758 CA CYS C 139 62.765 -17.658 -24.588 1.00 0.00 C ATOM 3759 C CYS C 139 64.311 -17.781 -24.571 1.00 0.00 C ATOM 3760 O CYS C 139 64.992 -17.003 -25.257 1.00 0.00 O ATOM 3761 CB CYS C 139 62.169 -17.937 -25.967 1.00 0.00 C ATOM 3762 SG CYS C 139 62.849 -19.472 -26.647 1.00 0.00 S ATOM 0 H CYS C 139 61.713 -15.881 -24.876 1.00 0.00 H new ATOM 0 HA CYS C 139 62.428 -18.411 -23.875 1.00 0.00 H new ATOM 0 HB2 CYS C 139 61.084 -18.013 -25.893 1.00 0.00 H new ATOM 0 HB3 CYS C 139 62.385 -17.106 -26.639 1.00 0.00 H new ATOM 0 HG CYS C 139 62.330 -19.695 -27.818 1.00 0.00 H new ATOM 3767 N PRO C 140 64.893 -18.761 -23.842 1.00 0.00 N ATOM 3768 CA PRO C 140 66.345 -18.941 -23.753 1.00 0.00 C ATOM 3769 C PRO C 140 66.975 -19.459 -25.058 1.00 0.00 C ATOM 3770 O PRO C 140 68.203 -19.527 -25.164 1.00 0.00 O ATOM 3771 CB PRO C 140 66.559 -19.903 -22.579 1.00 0.00 C ATOM 3772 CG PRO C 140 65.299 -20.764 -22.590 1.00 0.00 C ATOM 3773 CD PRO C 140 64.215 -19.805 -23.077 1.00 0.00 C ATOM 0 HA PRO C 140 66.846 -17.987 -23.591 1.00 0.00 H new ATOM 0 HB2 PRO C 140 67.458 -20.505 -22.712 1.00 0.00 H new ATOM 0 HB3 PRO C 140 66.671 -19.367 -21.636 1.00 0.00 H new ATOM 0 HG2 PRO C 140 65.405 -21.621 -23.255 1.00 0.00 H new ATOM 0 HG3 PRO C 140 65.072 -21.156 -21.598 1.00 0.00 H new ATOM 0 HD2 PRO C 140 63.486 -20.327 -23.696 1.00 0.00 H new ATOM 0 HD3 PRO C 140 63.670 -19.377 -22.236 1.00 0.00 H new