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= 1.02 USER MOD Set 1.2: C 129 CYS SG : rot 180:sc= -0.0613 USER MOD Set 1.3: C 139 CYS SG : rot 150:sc= -0.0102 USER MOD Set 2.1: A 25 GLN : amide:sc= 0.9 K(o=2,f=-3.2) USER MOD Set 2.2: A 32 LYS NZ :NH3+ -161:sc= 1.06 (180deg=-0.00435) USER MOD Set 3.1: A 26 CYS SG : rot 180:sc= 1.14 USER MOD Set 3.2: A 29 CYS SG : rot 180:sc= -0.296 USER MOD Set 3.3: A 39 CYS SG : rot 140:sc= -0.157 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.0149 X(o=-0.015,f=-0.086) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 125 GLN : amide:sc= 0.856 K(o=0.86,f=-0.2) 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= -0.0705 X(o=-0.071,f=-0.21) USER MOD Single : C 137 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 25.296 -29.679 -49.155 1.00 0.00 N ATOM 383 CA GLN A 25 24.080 -30.494 -49.323 1.00 0.00 C ATOM 384 C GLN A 25 22.916 -29.975 -48.459 1.00 0.00 C ATOM 385 O GLN A 25 23.124 -29.188 -47.535 1.00 0.00 O ATOM 386 CB GLN A 25 24.405 -31.974 -49.032 1.00 0.00 C ATOM 387 CG GLN A 25 25.533 -32.509 -49.934 1.00 0.00 C ATOM 388 CD GLN A 25 25.708 -34.023 -49.838 1.00 0.00 C ATOM 389 OE1 GLN A 25 25.031 -34.801 -50.497 1.00 0.00 O ATOM 390 NE2 GLN A 25 26.652 -34.510 -49.064 1.00 0.00 N ATOM 0 HA GLN A 25 23.745 -30.411 -50.357 1.00 0.00 H new ATOM 0 HB2 GLN A 25 24.695 -32.082 -47.987 1.00 0.00 H new ATOM 0 HB3 GLN A 25 23.509 -32.577 -49.178 1.00 0.00 H new ATOM 0 HG2 GLN A 25 25.322 -32.238 -50.969 1.00 0.00 H new ATOM 0 HG3 GLN A 25 26.470 -32.023 -49.662 1.00 0.00 H new ATOM 0 HE21 GLN A 25 27.229 -33.881 -48.506 1.00 0.00 H new ATOM 0 HE22 GLN A 25 26.808 -35.517 -49.022 1.00 0.00 H new ATOM 399 N CYS A 26 21.683 -30.390 -48.754 1.00 0.00 N ATOM 400 CA CYS A 26 20.473 -29.955 -48.057 1.00 0.00 C ATOM 401 C CYS A 26 20.088 -30.871 -46.878 1.00 0.00 C ATOM 402 O CYS A 26 20.206 -32.096 -46.954 1.00 0.00 O ATOM 403 CB CYS A 26 19.354 -29.887 -49.104 1.00 0.00 C ATOM 404 SG CYS A 26 17.816 -29.338 -48.325 1.00 0.00 S ATOM 0 H CYS A 26 21.494 -31.055 -49.504 1.00 0.00 H new ATOM 0 HA CYS A 26 20.648 -28.980 -47.603 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.633 -29.200 -49.903 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.211 -30.866 -49.561 1.00 0.00 H new ATOM 0 HG CYS A 26 16.873 -29.281 -49.218 1.00 0.00 H new ATOM 409 N ALA A 27 19.570 -30.269 -45.802 1.00 0.00 N ATOM 410 CA ALA A 27 19.069 -30.962 -44.611 1.00 0.00 C ATOM 411 C ALA A 27 17.534 -31.192 -44.629 1.00 0.00 C ATOM 412 O ALA A 27 17.007 -31.793 -43.692 1.00 0.00 O ATOM 413 CB ALA A 27 19.507 -30.161 -43.376 1.00 0.00 C ATOM 0 H ALA A 27 19.485 -29.255 -45.734 1.00 0.00 H new ATOM 0 HA ALA A 27 19.498 -31.964 -44.588 1.00 0.00 H new ATOM 0 HB1 ALA A 27 19.146 -30.656 -42.474 1.00 0.00 H new ATOM 0 HB2 ALA A 27 20.595 -30.103 -43.347 1.00 0.00 H new ATOM 0 HB3 ALA A 27 19.091 -29.155 -43.429 1.00 0.00 H new ATOM 419 N TYR A 28 16.817 -30.728 -45.667 1.00 0.00 N ATOM 420 CA TYR A 28 15.350 -30.830 -45.800 1.00 0.00 C ATOM 421 C TYR A 28 14.857 -31.806 -46.891 1.00 0.00 C ATOM 422 O TYR A 28 13.774 -32.381 -46.760 1.00 0.00 O ATOM 423 CB TYR A 28 14.779 -29.429 -46.045 1.00 0.00 C ATOM 424 CG TYR A 28 13.279 -29.298 -45.811 1.00 0.00 C ATOM 425 CD1 TYR A 28 12.701 -29.798 -44.627 1.00 0.00 C ATOM 426 CD2 TYR A 28 12.451 -28.683 -46.771 1.00 0.00 C ATOM 427 CE1 TYR A 28 11.309 -29.754 -44.436 1.00 0.00 C ATOM 428 CE2 TYR A 28 11.059 -28.598 -46.568 1.00 0.00 C ATOM 429 CZ TYR A 28 10.481 -29.150 -45.407 1.00 0.00 C ATOM 430 OH TYR A 28 9.132 -29.095 -45.233 1.00 0.00 O ATOM 0 H TYR A 28 17.253 -30.258 -46.460 1.00 0.00 H new ATOM 0 HA TYR A 28 14.986 -31.254 -44.864 1.00 0.00 H new ATOM 0 HB2 TYR A 28 15.296 -28.723 -45.396 1.00 0.00 H new ATOM 0 HB3 TYR A 28 14.999 -29.137 -47.072 1.00 0.00 H new ATOM 0 HD1 TYR A 28 13.333 -30.219 -43.859 1.00 0.00 H new ATOM 0 HD2 TYR A 28 12.887 -28.273 -47.670 1.00 0.00 H new ATOM 0 HE1 TYR A 28 10.873 -30.183 -43.546 1.00 0.00 H new ATOM 0 HE2 TYR A 28 10.435 -28.110 -47.302 1.00 0.00 H new ATOM 0 HH TYR A 28 8.721 -28.643 -46.000 1.00 0.00 H new ATOM 440 N CYS A 29 15.639 -32.013 -47.957 1.00 0.00 N ATOM 441 CA CYS A 29 15.323 -32.974 -49.035 1.00 0.00 C ATOM 442 C CYS A 29 16.493 -33.906 -49.437 1.00 0.00 C ATOM 443 O CYS A 29 16.309 -34.811 -50.257 1.00 0.00 O ATOM 444 CB CYS A 29 14.731 -32.225 -50.236 1.00 0.00 C ATOM 445 SG CYS A 29 16.057 -31.682 -51.336 1.00 0.00 S ATOM 0 H CYS A 29 16.518 -31.517 -48.102 1.00 0.00 H new ATOM 0 HA CYS A 29 14.577 -33.660 -48.634 1.00 0.00 H new ATOM 0 HB2 CYS A 29 14.041 -32.874 -50.776 1.00 0.00 H new ATOM 0 HB3 CYS A 29 14.157 -31.365 -49.892 1.00 0.00 H new ATOM 0 HG CYS A 29 15.547 -31.051 -52.352 1.00 0.00 H new ATOM 450 N LYS A 30 17.681 -33.701 -48.842 1.00 0.00 N ATOM 451 CA LYS A 30 18.931 -34.461 -49.046 1.00 0.00 C ATOM 452 C LYS A 30 19.643 -34.230 -50.400 1.00 0.00 C ATOM 453 O LYS A 30 20.657 -34.882 -50.660 1.00 0.00 O ATOM 454 CB LYS A 30 18.749 -35.953 -48.668 1.00 0.00 C ATOM 455 CG LYS A 30 18.556 -36.240 -47.163 1.00 0.00 C ATOM 456 CD LYS A 30 17.189 -35.899 -46.547 1.00 0.00 C ATOM 457 CE LYS A 30 17.147 -36.472 -45.121 1.00 0.00 C ATOM 458 NZ LYS A 30 15.807 -36.345 -44.495 1.00 0.00 N1+ ATOM 0 H LYS A 30 17.804 -32.952 -48.161 1.00 0.00 H new ATOM 0 HA LYS A 30 19.648 -34.036 -48.344 1.00 0.00 H new ATOM 0 HB2 LYS A 30 17.886 -36.344 -49.208 1.00 0.00 H new ATOM 0 HB3 LYS A 30 19.621 -36.507 -49.017 1.00 0.00 H new ATOM 0 HG2 LYS A 30 18.746 -37.300 -46.995 1.00 0.00 H new ATOM 0 HG3 LYS A 30 19.320 -35.689 -46.614 1.00 0.00 H new ATOM 0 HD2 LYS A 30 17.040 -34.819 -46.527 1.00 0.00 H new ATOM 0 HD3 LYS A 30 16.385 -36.321 -47.150 1.00 0.00 H new ATOM 0 HE2 LYS A 30 17.434 -37.523 -45.147 1.00 0.00 H new ATOM 0 HE3 LYS A 30 17.883 -35.956 -44.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.833 -36.746 -43.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.542 -35.341 -44.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.107 -36.859 -45.067 1.00 0.00 H new ATOM 472 N GLU A 31 19.174 -33.305 -51.245 1.00 0.00 N ATOM 473 CA GLU A 31 19.827 -32.918 -52.517 1.00 0.00 C ATOM 474 C GLU A 31 21.159 -32.155 -52.301 1.00 0.00 C ATOM 475 O GLU A 31 21.587 -31.932 -51.164 1.00 0.00 O ATOM 476 CB GLU A 31 18.852 -32.085 -53.378 1.00 0.00 C ATOM 477 CG GLU A 31 17.761 -32.939 -54.046 1.00 0.00 C ATOM 478 CD GLU A 31 18.333 -33.802 -55.188 1.00 0.00 C ATOM 479 OE1 GLU A 31 18.483 -33.290 -56.325 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 18.644 -34.997 -54.960 1.00 0.00 O ATOM 0 H GLU A 31 18.312 -32.789 -51.067 1.00 0.00 H new ATOM 0 HA GLU A 31 20.081 -33.838 -53.043 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.380 -31.327 -52.753 1.00 0.00 H new ATOM 0 HB3 GLU A 31 19.415 -31.558 -54.148 1.00 0.00 H new ATOM 0 HG2 GLU A 31 17.296 -33.584 -53.300 1.00 0.00 H new ATOM 0 HG3 GLU A 31 16.979 -32.289 -54.438 1.00 0.00 H new ATOM 487 N LYS A 32 21.826 -31.745 -53.391 1.00 0.00 N ATOM 488 CA LYS A 32 23.124 -31.037 -53.381 1.00 0.00 C ATOM 489 C LYS A 32 23.061 -29.657 -54.052 1.00 0.00 C ATOM 490 O LYS A 32 22.162 -29.378 -54.849 1.00 0.00 O ATOM 491 CB LYS A 32 24.196 -31.910 -54.065 1.00 0.00 C ATOM 492 CG LYS A 32 24.373 -33.304 -53.431 1.00 0.00 C ATOM 493 CD LYS A 32 24.074 -34.436 -54.427 1.00 0.00 C ATOM 494 CE LYS A 32 24.017 -35.823 -53.771 1.00 0.00 C ATOM 495 NZ LYS A 32 25.252 -36.157 -53.011 1.00 0.00 N1+ ATOM 0 H LYS A 32 21.470 -31.900 -54.334 1.00 0.00 H new ATOM 0 HA LYS A 32 23.387 -30.865 -52.337 1.00 0.00 H new ATOM 0 HB2 LYS A 32 23.933 -32.032 -55.116 1.00 0.00 H new ATOM 0 HB3 LYS A 32 25.151 -31.385 -54.034 1.00 0.00 H new ATOM 0 HG2 LYS A 32 25.394 -33.407 -53.062 1.00 0.00 H new ATOM 0 HG3 LYS A 32 23.712 -33.396 -52.569 1.00 0.00 H new ATOM 0 HD2 LYS A 32 23.123 -34.235 -54.919 1.00 0.00 H new ATOM 0 HD3 LYS A 32 24.840 -34.440 -55.203 1.00 0.00 H new ATOM 0 HE2 LYS A 32 23.160 -35.866 -53.099 1.00 0.00 H new ATOM 0 HE3 LYS A 32 23.856 -36.577 -54.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 25.303 -37.186 -52.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 26.085 -35.840 -53.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 25.231 -35.679 -52.088 1.00 0.00 H new ATOM 509 N GLY A 33 24.034 -28.801 -53.738 1.00 0.00 N ATOM 510 CA GLY A 33 24.197 -27.453 -54.304 1.00 0.00 C ATOM 511 C GLY A 33 23.381 -26.336 -53.634 1.00 0.00 C ATOM 512 O GLY A 33 23.513 -25.175 -54.026 1.00 0.00 O ATOM 0 H GLY A 33 24.759 -29.032 -53.058 1.00 0.00 H new ATOM 0 HA2 GLY A 33 25.252 -27.185 -54.253 1.00 0.00 H new ATOM 0 HA3 GLY A 33 23.928 -27.489 -55.360 1.00 0.00 H new ATOM 516 N HIS A 34 22.553 -26.657 -52.635 1.00 0.00 N ATOM 517 CA HIS A 34 21.718 -25.704 -51.888 1.00 0.00 C ATOM 518 C HIS A 34 21.427 -26.202 -50.456 1.00 0.00 C ATOM 519 O HIS A 34 21.784 -27.325 -50.092 1.00 0.00 O ATOM 520 CB HIS A 34 20.420 -25.427 -52.678 1.00 0.00 C ATOM 521 CG HIS A 34 19.469 -26.596 -52.770 1.00 0.00 C ATOM 522 ND1 HIS A 34 19.382 -27.519 -53.793 1.00 0.00 N ATOM 523 CD2 HIS A 34 18.474 -26.894 -51.879 1.00 0.00 C ATOM 524 CE1 HIS A 34 18.349 -28.340 -53.527 1.00 0.00 C ATOM 525 NE2 HIS A 34 17.771 -27.998 -52.366 1.00 0.00 N ATOM 0 H HIS A 34 22.440 -27.618 -52.312 1.00 0.00 H new ATOM 0 HA HIS A 34 22.264 -24.767 -51.779 1.00 0.00 H new ATOM 0 HB2 HIS A 34 19.900 -24.590 -52.212 1.00 0.00 H new ATOM 0 HB3 HIS A 34 20.686 -25.114 -53.688 1.00 0.00 H new ATOM 0 HD2 HIS A 34 18.268 -26.367 -50.959 1.00 0.00 H new ATOM 0 HE1 HIS A 34 18.031 -29.157 -54.158 1.00 0.00 H new ATOM 0 HE2 HIS A 34 16.973 -28.455 -51.925 1.00 0.00 H new ATOM 533 N TRP A 35 20.772 -25.363 -49.650 1.00 0.00 N ATOM 534 CA TRP A 35 20.367 -25.622 -48.258 1.00 0.00 C ATOM 535 C TRP A 35 18.842 -25.515 -48.107 1.00 0.00 C ATOM 536 O TRP A 35 18.159 -24.972 -48.976 1.00 0.00 O ATOM 537 CB TRP A 35 21.001 -24.566 -47.329 1.00 0.00 C ATOM 538 CG TRP A 35 22.442 -24.684 -46.940 1.00 0.00 C ATOM 539 CD1 TRP A 35 23.461 -25.147 -47.700 1.00 0.00 C ATOM 540 CD2 TRP A 35 23.048 -24.266 -45.675 1.00 0.00 C ATOM 541 NE1 TRP A 35 24.648 -25.023 -47.007 1.00 0.00 N ATOM 542 CE2 TRP A 35 24.459 -24.456 -45.766 1.00 0.00 C ATOM 543 CE3 TRP A 35 22.550 -23.720 -44.469 1.00 0.00 C ATOM 544 CZ2 TRP A 35 25.333 -24.084 -44.736 1.00 0.00 C ATOM 545 CZ3 TRP A 35 23.418 -23.375 -43.414 1.00 0.00 C ATOM 546 CH2 TRP A 35 24.807 -23.549 -43.547 1.00 0.00 C ATOM 0 H TRP A 35 20.493 -24.433 -49.964 1.00 0.00 H new ATOM 0 HA TRP A 35 20.698 -26.626 -47.994 1.00 0.00 H new ATOM 0 HB2 TRP A 35 20.872 -23.594 -47.806 1.00 0.00 H new ATOM 0 HB3 TRP A 35 20.417 -24.550 -46.409 1.00 0.00 H new ATOM 0 HD1 TRP A 35 23.361 -25.552 -48.696 1.00 0.00 H new ATOM 0 HE1 TRP A 35 25.555 -25.316 -47.370 1.00 0.00 H new ATOM 0 HE3 TRP A 35 21.487 -23.565 -44.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 26.399 -24.207 -44.854 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 23.013 -22.974 -42.496 1.00 0.00 H new ATOM 0 HH2 TRP A 35 25.468 -23.273 -42.738 1.00 0.00 H new ATOM 557 N ALA A 36 18.312 -25.955 -46.961 1.00 0.00 N ATOM 558 CA ALA A 36 16.902 -25.875 -46.580 1.00 0.00 C ATOM 559 C ALA A 36 16.282 -24.491 -46.869 1.00 0.00 C ATOM 560 O ALA A 36 15.164 -24.415 -47.387 1.00 0.00 O ATOM 561 CB ALA A 36 16.798 -26.252 -45.096 1.00 0.00 C ATOM 0 H ALA A 36 18.884 -26.397 -46.241 1.00 0.00 H new ATOM 0 HA ALA A 36 16.324 -26.572 -47.187 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.756 -26.202 -44.780 1.00 0.00 H new ATOM 0 HB2 ALA A 36 17.173 -27.265 -44.951 1.00 0.00 H new ATOM 0 HB3 ALA A 36 17.391 -25.557 -44.502 1.00 0.00 H new ATOM 567 N LYS A 37 17.032 -23.412 -46.594 1.00 0.00 N ATOM 568 CA LYS A 37 16.689 -21.992 -46.833 1.00 0.00 C ATOM 569 C LYS A 37 16.254 -21.669 -48.276 1.00 0.00 C ATOM 570 O LYS A 37 15.619 -20.640 -48.508 1.00 0.00 O ATOM 571 CB LYS A 37 17.919 -21.123 -46.492 1.00 0.00 C ATOM 572 CG LYS A 37 18.440 -21.170 -45.044 1.00 0.00 C ATOM 573 CD LYS A 37 17.499 -20.528 -44.010 1.00 0.00 C ATOM 574 CE LYS A 37 18.284 -20.253 -42.716 1.00 0.00 C ATOM 575 NZ LYS A 37 17.516 -19.447 -41.734 1.00 0.00 N1+ ATOM 0 H LYS A 37 17.955 -23.509 -46.171 1.00 0.00 H new ATOM 0 HA LYS A 37 15.831 -21.777 -46.196 1.00 0.00 H new ATOM 0 HB2 LYS A 37 18.734 -21.418 -47.153 1.00 0.00 H new ATOM 0 HB3 LYS A 37 17.676 -20.087 -46.729 1.00 0.00 H new ATOM 0 HG2 LYS A 37 18.611 -22.210 -44.766 1.00 0.00 H new ATOM 0 HG3 LYS A 37 19.405 -20.666 -45.001 1.00 0.00 H new ATOM 0 HD2 LYS A 37 17.086 -19.599 -44.403 1.00 0.00 H new ATOM 0 HD3 LYS A 37 16.657 -21.190 -43.806 1.00 0.00 H new ATOM 0 HE2 LYS A 37 18.565 -21.202 -42.259 1.00 0.00 H new ATOM 0 HE3 LYS A 37 19.209 -19.732 -42.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 18.094 -19.293 -40.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 17.270 -18.529 -42.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 16.646 -19.953 -41.474 1.00 0.00 H new ATOM 589 N ASP A 38 16.601 -22.522 -49.237 1.00 0.00 N ATOM 590 CA ASP A 38 16.338 -22.394 -50.678 1.00 0.00 C ATOM 591 C ASP A 38 15.782 -23.703 -51.292 1.00 0.00 C ATOM 592 O ASP A 38 15.755 -23.863 -52.515 1.00 0.00 O ATOM 593 CB ASP A 38 17.659 -21.972 -51.352 1.00 0.00 C ATOM 594 CG ASP A 38 17.986 -20.494 -51.084 1.00 0.00 C ATOM 595 OD1 ASP A 38 17.386 -19.616 -51.749 1.00 0.00 O ATOM 596 OD2 ASP A 38 18.849 -20.206 -50.221 1.00 0.00 O1- ATOM 0 H ASP A 38 17.108 -23.380 -49.021 1.00 0.00 H new ATOM 0 HA ASP A 38 15.566 -21.643 -50.845 1.00 0.00 H new ATOM 0 HB2 ASP A 38 18.472 -22.597 -50.983 1.00 0.00 H new ATOM 0 HB3 ASP A 38 17.590 -22.140 -52.427 1.00 0.00 H new ATOM 601 N CYS A 39 15.359 -24.655 -50.451 1.00 0.00 N ATOM 602 CA CYS A 39 14.892 -25.975 -50.868 1.00 0.00 C ATOM 603 C CYS A 39 13.629 -25.990 -51.772 1.00 0.00 C ATOM 604 O CYS A 39 12.609 -25.382 -51.412 1.00 0.00 O ATOM 605 CB CYS A 39 14.668 -26.761 -49.582 1.00 0.00 C ATOM 606 SG CYS A 39 14.137 -28.417 -50.019 1.00 0.00 S ATOM 0 H CYS A 39 15.333 -24.522 -49.440 1.00 0.00 H new ATOM 0 HA CYS A 39 15.648 -26.421 -51.514 1.00 0.00 H new ATOM 0 HB2 CYS A 39 15.586 -26.799 -48.996 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.915 -26.272 -48.964 1.00 0.00 H new ATOM 0 HG CYS A 39 14.708 -29.278 -49.230 1.00 0.00 H new ATOM 3538 N GLN C 125 52.622 -0.145 -24.749 1.00 0.00 N ATOM 3539 CA GLN C 125 53.684 -0.743 -25.586 1.00 0.00 C ATOM 3540 C GLN C 125 53.108 -1.600 -26.735 1.00 0.00 C ATOM 3541 O GLN C 125 52.047 -2.197 -26.586 1.00 0.00 O ATOM 3542 CB GLN C 125 54.610 -1.557 -24.664 1.00 0.00 C ATOM 3543 CG GLN C 125 55.870 -2.078 -25.370 1.00 0.00 C ATOM 3544 CD GLN C 125 56.873 -2.736 -24.422 1.00 0.00 C ATOM 3545 OE1 GLN C 125 56.555 -3.213 -23.339 1.00 0.00 O ATOM 3546 NE2 GLN C 125 58.135 -2.769 -24.793 1.00 0.00 N ATOM 0 HA GLN C 125 54.254 0.047 -26.076 1.00 0.00 H new ATOM 0 HB2 GLN C 125 54.907 -0.935 -23.819 1.00 0.00 H new ATOM 0 HB3 GLN C 125 54.054 -2.402 -24.258 1.00 0.00 H new ATOM 0 HG2 GLN C 125 55.577 -2.799 -26.133 1.00 0.00 H new ATOM 0 HG3 GLN C 125 56.358 -1.250 -25.884 1.00 0.00 H new ATOM 0 HE21 GLN C 125 58.413 -2.375 -25.692 1.00 0.00 H new ATOM 0 HE22 GLN C 125 58.836 -3.188 -24.182 1.00 0.00 H new ATOM 3555 N CYS C 126 53.781 -1.676 -27.883 1.00 0.00 N ATOM 3556 CA CYS C 126 53.346 -2.413 -29.071 1.00 0.00 C ATOM 3557 C CYS C 126 53.664 -3.926 -29.043 1.00 0.00 C ATOM 3558 O CYS C 126 54.810 -4.322 -28.804 1.00 0.00 O ATOM 3559 CB CYS C 126 54.044 -1.744 -30.257 1.00 0.00 C ATOM 3560 SG CYS C 126 53.613 -2.613 -31.782 1.00 0.00 S ATOM 0 H CYS C 126 54.678 -1.209 -28.017 1.00 0.00 H new ATOM 0 HA CYS C 126 52.259 -2.370 -29.133 1.00 0.00 H new ATOM 0 HB2 CYS C 126 53.745 -0.698 -30.325 1.00 0.00 H new ATOM 0 HB3 CYS C 126 55.124 -1.758 -30.111 1.00 0.00 H new ATOM 0 HG CYS C 126 54.205 -2.042 -32.789 1.00 0.00 H new ATOM 3565 N ALA C 127 52.668 -4.769 -29.355 1.00 0.00 N ATOM 3566 CA ALA C 127 52.831 -6.227 -29.459 1.00 0.00 C ATOM 3567 C ALA C 127 53.408 -6.713 -30.817 1.00 0.00 C ATOM 3568 O ALA C 127 53.453 -7.920 -31.054 1.00 0.00 O ATOM 3569 CB ALA C 127 51.488 -6.905 -29.150 1.00 0.00 C ATOM 0 H ALA C 127 51.716 -4.454 -29.544 1.00 0.00 H new ATOM 0 HA ALA C 127 53.581 -6.517 -28.723 1.00 0.00 H new ATOM 0 HB1 ALA C 127 51.601 -7.987 -29.225 1.00 0.00 H new ATOM 0 HB2 ALA C 127 51.172 -6.642 -28.141 1.00 0.00 H new ATOM 0 HB3 ALA C 127 50.737 -6.568 -29.865 1.00 0.00 H new ATOM 3575 N TYR C 128 53.830 -5.808 -31.715 1.00 0.00 N ATOM 3576 CA TYR C 128 54.383 -6.122 -33.043 1.00 0.00 C ATOM 3577 C TYR C 128 55.840 -5.678 -33.239 1.00 0.00 C ATOM 3578 O TYR C 128 56.576 -6.360 -33.950 1.00 0.00 O ATOM 3579 CB TYR C 128 53.508 -5.449 -34.104 1.00 0.00 C ATOM 3580 CG TYR C 128 53.758 -5.853 -35.552 1.00 0.00 C ATOM 3581 CD1 TYR C 128 53.525 -7.176 -35.972 1.00 0.00 C ATOM 3582 CD2 TYR C 128 54.155 -4.889 -36.500 1.00 0.00 C ATOM 3583 CE1 TYR C 128 53.604 -7.522 -37.335 1.00 0.00 C ATOM 3584 CE2 TYR C 128 54.259 -5.228 -37.864 1.00 0.00 C ATOM 3585 CZ TYR C 128 53.965 -6.544 -38.288 1.00 0.00 C ATOM 3586 OH TYR C 128 54.022 -6.853 -39.612 1.00 0.00 O ATOM 0 H TYR C 128 53.795 -4.805 -31.531 1.00 0.00 H new ATOM 0 HA TYR C 128 54.381 -7.208 -33.137 1.00 0.00 H new ATOM 0 HB2 TYR C 128 52.465 -5.658 -33.867 1.00 0.00 H new ATOM 0 HB3 TYR C 128 53.643 -4.370 -34.023 1.00 0.00 H new ATOM 0 HD1 TYR C 128 53.283 -7.934 -35.241 1.00 0.00 H new ATOM 0 HD2 TYR C 128 54.381 -3.883 -36.179 1.00 0.00 H new ATOM 0 HE1 TYR C 128 53.389 -8.532 -37.651 1.00 0.00 H new ATOM 0 HE2 TYR C 128 54.563 -4.483 -38.585 1.00 0.00 H new ATOM 0 HH TYR C 128 54.286 -6.059 -40.122 1.00 0.00 H new ATOM 3596 N CYS C 129 56.273 -4.558 -32.637 1.00 0.00 N ATOM 3597 CA CYS C 129 57.641 -4.033 -32.797 1.00 0.00 C ATOM 3598 C CYS C 129 58.385 -3.650 -31.493 1.00 0.00 C ATOM 3599 O CYS C 129 59.562 -3.282 -31.546 1.00 0.00 O ATOM 3600 CB CYS C 129 57.602 -2.887 -33.819 1.00 0.00 C ATOM 3601 SG CYS C 129 57.367 -1.290 -33.008 1.00 0.00 S ATOM 0 H CYS C 129 55.686 -3.991 -32.026 1.00 0.00 H new ATOM 0 HA CYS C 129 58.253 -4.857 -33.165 1.00 0.00 H new ATOM 0 HB2 CYS C 129 58.531 -2.874 -34.389 1.00 0.00 H new ATOM 0 HB3 CYS C 129 56.794 -3.058 -34.530 1.00 0.00 H new ATOM 0 HG CYS C 129 57.342 -0.348 -33.904 1.00 0.00 H new ATOM 3606 N LYS C 130 57.714 -3.762 -30.335 1.00 0.00 N ATOM 3607 CA LYS C 130 58.202 -3.475 -28.966 1.00 0.00 C ATOM 3608 C LYS C 130 58.288 -1.981 -28.602 1.00 0.00 C ATOM 3609 O LYS C 130 58.564 -1.676 -27.439 1.00 0.00 O ATOM 3610 CB LYS C 130 59.544 -4.178 -28.645 1.00 0.00 C ATOM 3611 CG LYS C 130 59.706 -5.645 -29.084 1.00 0.00 C ATOM 3612 CD LYS C 130 58.696 -6.612 -28.452 1.00 0.00 C ATOM 3613 CE LYS C 130 59.082 -8.064 -28.775 1.00 0.00 C ATOM 3614 NZ LYS C 130 58.796 -8.432 -30.186 1.00 0.00 N1+ ATOM 0 H LYS C 130 56.744 -4.078 -30.325 1.00 0.00 H new ATOM 0 HA LYS C 130 57.422 -3.899 -28.334 1.00 0.00 H new ATOM 0 HB2 LYS C 130 60.344 -3.599 -29.106 1.00 0.00 H new ATOM 0 HB3 LYS C 130 59.698 -4.132 -27.567 1.00 0.00 H new ATOM 0 HG2 LYS C 130 59.612 -5.699 -30.169 1.00 0.00 H new ATOM 0 HG3 LYS C 130 60.714 -5.977 -28.834 1.00 0.00 H new ATOM 0 HD2 LYS C 130 58.668 -6.467 -27.372 1.00 0.00 H new ATOM 0 HD3 LYS C 130 57.695 -6.401 -28.828 1.00 0.00 H new ATOM 0 HE2 LYS C 130 60.144 -8.207 -28.574 1.00 0.00 H new ATOM 0 HE3 LYS C 130 58.539 -8.737 -28.111 1.00 0.00 H new ATOM 0 HZ1 LYS C 130 59.075 -9.420 -30.350 1.00 0.00 H new ATOM 0 HZ2 LYS C 130 57.779 -8.323 -30.374 1.00 0.00 H new ATOM 0 HZ3 LYS C 130 59.334 -7.810 -30.823 1.00 0.00 H new ATOM 3628 N GLU C 131 58.056 -1.052 -29.535 1.00 0.00 N ATOM 3629 CA GLU C 131 58.071 0.400 -29.258 1.00 0.00 C ATOM 3630 C GLU C 131 56.962 0.824 -28.274 1.00 0.00 C ATOM 3631 O GLU C 131 56.001 0.086 -28.045 1.00 0.00 O ATOM 3632 CB GLU C 131 57.947 1.206 -30.567 1.00 0.00 C ATOM 3633 CG GLU C 131 59.230 1.194 -31.413 1.00 0.00 C ATOM 3634 CD GLU C 131 60.350 2.036 -30.769 1.00 0.00 C ATOM 3635 OE1 GLU C 131 60.377 3.274 -30.973 1.00 0.00 O1- ATOM 3636 OE2 GLU C 131 61.209 1.470 -30.050 1.00 0.00 O ATOM 0 H GLU C 131 57.851 -1.280 -30.508 1.00 0.00 H new ATOM 0 HA GLU C 131 59.029 0.619 -28.787 1.00 0.00 H new ATOM 0 HB2 GLU C 131 57.126 0.800 -31.159 1.00 0.00 H new ATOM 0 HB3 GLU C 131 57.688 2.237 -30.327 1.00 0.00 H new ATOM 0 HG2 GLU C 131 59.573 0.167 -31.537 1.00 0.00 H new ATOM 0 HG3 GLU C 131 59.012 1.580 -32.409 1.00 0.00 H new ATOM 3643 N LYS C 132 57.076 2.031 -27.702 1.00 0.00 N ATOM 3644 CA LYS C 132 56.117 2.594 -26.733 1.00 0.00 C ATOM 3645 C LYS C 132 55.399 3.845 -27.250 1.00 0.00 C ATOM 3646 O LYS C 132 55.876 4.528 -28.158 1.00 0.00 O ATOM 3647 CB LYS C 132 56.806 2.810 -25.371 1.00 0.00 C ATOM 3648 CG LYS C 132 57.929 3.864 -25.393 1.00 0.00 C ATOM 3649 CD LYS C 132 58.574 4.004 -24.005 1.00 0.00 C ATOM 3650 CE LYS C 132 59.766 4.972 -23.998 1.00 0.00 C ATOM 3651 NZ LYS C 132 59.358 6.387 -24.207 1.00 0.00 N1+ ATOM 0 H LYS C 132 57.854 2.659 -27.903 1.00 0.00 H new ATOM 0 HA LYS C 132 55.319 1.865 -26.592 1.00 0.00 H new ATOM 0 HB2 LYS C 132 56.055 3.110 -24.640 1.00 0.00 H new ATOM 0 HB3 LYS C 132 57.220 1.861 -25.031 1.00 0.00 H new ATOM 0 HG2 LYS C 132 58.686 3.580 -26.124 1.00 0.00 H new ATOM 0 HG3 LYS C 132 57.525 4.826 -25.710 1.00 0.00 H new ATOM 0 HD2 LYS C 132 57.824 4.353 -23.295 1.00 0.00 H new ATOM 0 HD3 LYS C 132 58.906 3.024 -23.663 1.00 0.00 H new ATOM 0 HE2 LYS C 132 60.292 4.887 -23.047 1.00 0.00 H new ATOM 0 HE3 LYS C 132 60.469 4.682 -24.779 1.00 0.00 H new ATOM 0 HZ1 LYS C 132 60.200 6.997 -24.193 1.00 0.00 H new ATOM 0 HZ2 LYS C 132 58.879 6.478 -25.126 1.00 0.00 H new ATOM 0 HZ3 LYS C 132 58.709 6.677 -23.448 1.00 0.00 H new ATOM 3665 N GLY C 133 54.231 4.118 -26.669 1.00 0.00 N ATOM 3666 CA GLY C 133 53.338 5.232 -27.013 1.00 0.00 C ATOM 3667 C GLY C 133 52.170 4.833 -27.931 1.00 0.00 C ATOM 3668 O GLY C 133 51.315 5.671 -28.227 1.00 0.00 O ATOM 0 H GLY C 133 53.862 3.544 -25.911 1.00 0.00 H new ATOM 0 HA2 GLY C 133 52.936 5.660 -26.095 1.00 0.00 H new ATOM 0 HA3 GLY C 133 53.920 6.014 -27.501 1.00 0.00 H new ATOM 3672 N HIS C 134 52.122 3.574 -28.382 1.00 0.00 N ATOM 3673 CA HIS C 134 51.092 3.019 -29.270 1.00 0.00 C ATOM 3674 C HIS C 134 50.958 1.488 -29.130 1.00 0.00 C ATOM 3675 O HIS C 134 51.753 0.837 -28.450 1.00 0.00 O ATOM 3676 CB HIS C 134 51.419 3.413 -30.727 1.00 0.00 C ATOM 3677 CG HIS C 134 52.709 2.842 -31.272 1.00 0.00 C ATOM 3678 ND1 HIS C 134 53.918 3.497 -31.375 1.00 0.00 N ATOM 3679 CD2 HIS C 134 52.882 1.600 -31.823 1.00 0.00 C ATOM 3680 CE1 HIS C 134 54.793 2.672 -31.976 1.00 0.00 C ATOM 3681 NE2 HIS C 134 54.206 1.499 -32.264 1.00 0.00 N ATOM 0 H HIS C 134 52.829 2.885 -28.128 1.00 0.00 H new ATOM 0 HA HIS C 134 50.128 3.438 -28.981 1.00 0.00 H new ATOM 0 HB2 HIS C 134 50.598 3.090 -31.367 1.00 0.00 H new ATOM 0 HB3 HIS C 134 51.465 4.500 -30.791 1.00 0.00 H new ATOM 0 HD2 HIS C 134 52.127 0.832 -31.903 1.00 0.00 H new ATOM 0 HE1 HIS C 134 55.821 2.918 -32.196 1.00 0.00 H new ATOM 0 HE2 HIS C 134 54.640 0.694 -32.715 1.00 0.00 H new ATOM 3689 N TRP C 135 49.955 0.916 -29.802 1.00 0.00 N ATOM 3690 CA TRP C 135 49.653 -0.523 -29.884 1.00 0.00 C ATOM 3691 C TRP C 135 49.856 -1.028 -31.323 1.00 0.00 C ATOM 3692 O TRP C 135 49.812 -0.241 -32.273 1.00 0.00 O ATOM 3693 CB TRP C 135 48.185 -0.763 -29.490 1.00 0.00 C ATOM 3694 CG TRP C 135 47.815 -0.775 -28.041 1.00 0.00 C ATOM 3695 CD1 TRP C 135 48.396 -0.069 -27.049 1.00 0.00 C ATOM 3696 CD2 TRP C 135 46.706 -1.492 -27.417 1.00 0.00 C ATOM 3697 NE1 TRP C 135 47.736 -0.310 -25.858 1.00 0.00 N ATOM 3698 CE2 TRP C 135 46.672 -1.171 -26.030 1.00 0.00 C ATOM 3699 CE3 TRP C 135 45.709 -2.362 -27.903 1.00 0.00 C ATOM 3700 CZ2 TRP C 135 45.691 -1.686 -25.169 1.00 0.00 C ATOM 3701 CZ3 TRP C 135 44.718 -2.885 -27.048 1.00 0.00 C ATOM 3702 CH2 TRP C 135 44.710 -2.551 -25.683 1.00 0.00 C ATOM 0 H TRP C 135 49.290 1.475 -30.337 1.00 0.00 H new ATOM 0 HA TRP C 135 50.321 -1.057 -29.208 1.00 0.00 H new ATOM 0 HB2 TRP C 135 47.584 0.005 -29.977 1.00 0.00 H new ATOM 0 HB3 TRP C 135 47.883 -1.720 -29.915 1.00 0.00 H new ATOM 0 HD1 TRP C 135 49.247 0.585 -27.167 1.00 0.00 H new ATOM 0 HE1 TRP C 135 48.003 0.099 -24.962 1.00 0.00 H new ATOM 0 HE3 TRP C 135 45.704 -2.632 -28.949 1.00 0.00 H new ATOM 0 HZ2 TRP C 135 45.690 -1.420 -24.122 1.00 0.00 H new ATOM 0 HZ3 TRP C 135 43.961 -3.546 -27.444 1.00 0.00 H new ATOM 0 HH2 TRP C 135 43.952 -2.958 -25.031 1.00 0.00 H new ATOM 3713 N ALA C 136 50.005 -2.344 -31.501 1.00 0.00 N ATOM 3714 CA ALA C 136 50.185 -2.997 -32.801 1.00 0.00 C ATOM 3715 C ALA C 136 49.141 -2.581 -33.855 1.00 0.00 C ATOM 3716 O ALA C 136 49.484 -2.353 -35.018 1.00 0.00 O ATOM 3717 CB ALA C 136 50.167 -4.510 -32.588 1.00 0.00 C ATOM 0 H ALA C 136 50.004 -3.003 -30.723 1.00 0.00 H new ATOM 0 HA ALA C 136 51.144 -2.673 -33.205 1.00 0.00 H new ATOM 0 HB1 ALA C 136 50.300 -5.014 -33.545 1.00 0.00 H new ATOM 0 HB2 ALA C 136 50.976 -4.792 -31.914 1.00 0.00 H new ATOM 0 HB3 ALA C 136 49.212 -4.805 -32.152 1.00 0.00 H new ATOM 3723 N LYS C 137 47.875 -2.430 -33.432 1.00 0.00 N ATOM 3724 CA LYS C 137 46.734 -2.009 -34.268 1.00 0.00 C ATOM 3725 C LYS C 137 46.962 -0.680 -35.013 1.00 0.00 C ATOM 3726 O LYS C 137 46.303 -0.421 -36.020 1.00 0.00 O ATOM 3727 CB LYS C 137 45.457 -1.898 -33.406 1.00 0.00 C ATOM 3728 CG LYS C 137 45.170 -3.101 -32.485 1.00 0.00 C ATOM 3729 CD LYS C 137 43.794 -2.941 -31.814 1.00 0.00 C ATOM 3730 CE LYS C 137 43.580 -3.862 -30.604 1.00 0.00 C ATOM 3731 NZ LYS C 137 43.617 -5.303 -30.951 1.00 0.00 N1+ ATOM 0 H LYS C 137 47.606 -2.604 -32.463 1.00 0.00 H new ATOM 0 HA LYS C 137 46.622 -2.781 -35.030 1.00 0.00 H new ATOM 0 HB2 LYS C 137 45.532 -1.002 -32.791 1.00 0.00 H new ATOM 0 HB3 LYS C 137 44.603 -1.759 -34.069 1.00 0.00 H new ATOM 0 HG2 LYS C 137 45.196 -4.025 -33.063 1.00 0.00 H new ATOM 0 HG3 LYS C 137 45.947 -3.179 -31.724 1.00 0.00 H new ATOM 0 HD2 LYS C 137 43.674 -1.905 -31.495 1.00 0.00 H new ATOM 0 HD3 LYS C 137 43.016 -3.140 -32.551 1.00 0.00 H new ATOM 0 HE2 LYS C 137 44.347 -3.655 -29.858 1.00 0.00 H new ATOM 0 HE3 LYS C 137 42.619 -3.630 -30.145 1.00 0.00 H new ATOM 0 HZ1 LYS C 137 43.466 -5.871 -30.093 1.00 0.00 H new ATOM 0 HZ2 LYS C 137 42.868 -5.513 -31.641 1.00 0.00 H new ATOM 0 HZ3 LYS C 137 44.543 -5.537 -31.363 1.00 0.00 H new ATOM 3745 N ASP C 138 47.882 0.154 -34.521 1.00 0.00 N ATOM 3746 CA ASP C 138 48.251 1.470 -35.052 1.00 0.00 C ATOM 3747 C ASP C 138 49.778 1.623 -35.260 1.00 0.00 C ATOM 3748 O ASP C 138 50.280 2.740 -35.423 1.00 0.00 O ATOM 3749 CB ASP C 138 47.706 2.509 -34.061 1.00 0.00 C ATOM 3750 CG ASP C 138 47.601 3.926 -34.654 1.00 0.00 C ATOM 3751 OD1 ASP C 138 47.049 4.085 -35.770 1.00 0.00 O ATOM 3752 OD2 ASP C 138 48.014 4.900 -33.978 1.00 0.00 O1- ATOM 0 H ASP C 138 48.423 -0.086 -33.690 1.00 0.00 H new ATOM 0 HA ASP C 138 47.820 1.609 -36.044 1.00 0.00 H new ATOM 0 HB2 ASP C 138 46.720 2.192 -33.720 1.00 0.00 H new ATOM 0 HB3 ASP C 138 48.353 2.538 -33.184 1.00 0.00 H new ATOM 3757 N CYS C 139 50.528 0.513 -35.236 1.00 0.00 N ATOM 3758 CA CYS C 139 51.983 0.485 -35.376 1.00 0.00 C ATOM 3759 C CYS C 139 52.498 1.136 -36.684 1.00 0.00 C ATOM 3760 O CYS C 139 51.966 0.827 -37.759 1.00 0.00 O ATOM 3761 CB CYS C 139 52.404 -0.986 -35.296 1.00 0.00 C ATOM 3762 SG CYS C 139 54.168 -1.174 -35.638 1.00 0.00 S ATOM 0 H CYS C 139 50.123 -0.415 -35.115 1.00 0.00 H new ATOM 0 HA CYS C 139 52.427 1.081 -34.579 1.00 0.00 H new ATOM 0 HB2 CYS C 139 52.178 -1.379 -34.305 1.00 0.00 H new ATOM 0 HB3 CYS C 139 51.827 -1.573 -36.011 1.00 0.00 H new ATOM 0 HG CYS C 139 54.630 -2.199 -34.986 1.00 0.00 H new ATOM 3767 N PRO C 140 53.559 1.977 -36.647 1.00 0.00 N ATOM 3768 CA PRO C 140 54.181 2.533 -37.854 1.00 0.00 C ATOM 3769 C PRO C 140 54.628 1.457 -38.863 1.00 0.00 C ATOM 3770 O PRO C 140 54.656 1.710 -40.069 1.00 0.00 O ATOM 3771 CB PRO C 140 55.395 3.339 -37.368 1.00 0.00 C ATOM 3772 CG PRO C 140 55.074 3.654 -35.910 1.00 0.00 C ATOM 3773 CD PRO C 140 54.277 2.433 -35.462 1.00 0.00 C ATOM 0 HA PRO C 140 53.455 3.144 -38.390 1.00 0.00 H new ATOM 0 HB2 PRO C 140 56.317 2.764 -37.458 1.00 0.00 H new ATOM 0 HB3 PRO C 140 55.529 4.249 -37.952 1.00 0.00 H new ATOM 0 HG2 PRO C 140 55.979 3.785 -35.317 1.00 0.00 H new ATOM 0 HG3 PRO C 140 54.494 4.572 -35.814 1.00 0.00 H new ATOM 0 HD2 PRO C 140 54.936 1.654 -35.079 1.00 0.00 H new ATOM 0 HD3 PRO C 140 53.586 2.689 -34.659 1.00 0.00 H new