USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=11 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 170:sc= 0.953 USER MOD Set 1.2: C 129 CYS SG : rot 180:sc= -0.195 USER MOD Set 1.3: C 139 CYS SG : rot 160:sc=-0.00407 USER MOD Set 2.1: A 26 CYS SG : rot 23:sc= 1.15 USER MOD Set 2.2: A 29 CYS SG : rot 180:sc= -0.0646 USER MOD Set 2.3: A 39 CYS SG : rot 150:sc= -0.0927 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.28) 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 32 LYS NZ :NH3+ 168:sc= 1.07 (180deg=1.03) USER MOD Single : A 34 HIS : no HE2:sc= -1.12 X(o=-1.1,f=-1.1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 125 GLN : amide:sc= 0.821 K(o=0.82,f=-0.12) USER MOD Single : C 128 TYR OH : rot 180:sc= 0 USER MOD Single : C 130 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0117) USER MOD Single : C 132 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 134 HIS : no HD1:sc= -0.0415 X(o=-0.041,f=-0.43) USER MOD Single : C 137 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 31.731 -30.300 -47.788 1.00 0.00 N ATOM 383 CA GLN A 25 30.666 -30.858 -48.639 1.00 0.00 C ATOM 384 C GLN A 25 29.305 -30.159 -48.463 1.00 0.00 C ATOM 385 O GLN A 25 28.999 -29.580 -47.416 1.00 0.00 O ATOM 386 CB GLN A 25 30.492 -32.363 -48.363 1.00 0.00 C ATOM 387 CG GLN A 25 31.689 -33.221 -48.800 1.00 0.00 C ATOM 388 CD GLN A 25 31.391 -34.721 -48.714 1.00 0.00 C ATOM 389 OE1 GLN A 25 30.547 -35.183 -47.959 1.00 0.00 O ATOM 390 NE2 GLN A 25 32.078 -35.544 -49.478 1.00 0.00 N ATOM 0 HA GLN A 25 30.989 -30.688 -49.666 1.00 0.00 H new ATOM 0 HB2 GLN A 25 30.324 -32.509 -47.296 1.00 0.00 H new ATOM 0 HB3 GLN A 25 29.598 -32.715 -48.878 1.00 0.00 H new ATOM 0 HG2 GLN A 25 31.962 -32.965 -49.824 1.00 0.00 H new ATOM 0 HG3 GLN A 25 32.549 -32.987 -48.173 1.00 0.00 H new ATOM 0 HE21 GLN A 25 32.786 -35.178 -50.114 1.00 0.00 H new ATOM 0 HE22 GLN A 25 31.902 -36.548 -49.434 1.00 0.00 H new ATOM 399 N CYS A 26 28.471 -30.237 -49.501 1.00 0.00 N ATOM 400 CA CYS A 26 27.135 -29.657 -49.563 1.00 0.00 C ATOM 401 C CYS A 26 26.085 -30.472 -48.782 1.00 0.00 C ATOM 402 O CYS A 26 25.954 -31.685 -48.971 1.00 0.00 O ATOM 403 CB CYS A 26 26.771 -29.555 -51.047 1.00 0.00 C ATOM 404 SG CYS A 26 25.054 -29.020 -51.200 1.00 0.00 S ATOM 0 H CYS A 26 28.723 -30.729 -50.358 1.00 0.00 H new ATOM 0 HA CYS A 26 27.138 -28.678 -49.085 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.431 -28.847 -51.548 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.909 -30.520 -51.535 1.00 0.00 H new ATOM 0 HG CYS A 26 24.695 -28.400 -50.116 1.00 0.00 H new ATOM 409 N ALA A 27 25.291 -29.796 -47.944 1.00 0.00 N ATOM 410 CA ALA A 27 24.202 -30.433 -47.200 1.00 0.00 C ATOM 411 C ALA A 27 22.961 -30.781 -48.059 1.00 0.00 C ATOM 412 O ALA A 27 22.071 -31.457 -47.544 1.00 0.00 O ATOM 413 CB ALA A 27 23.819 -29.532 -46.018 1.00 0.00 C ATOM 0 H ALA A 27 25.386 -28.796 -47.764 1.00 0.00 H new ATOM 0 HA ALA A 27 24.573 -31.395 -46.847 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.008 -29.995 -45.455 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.683 -29.399 -45.367 1.00 0.00 H new ATOM 0 HB3 ALA A 27 23.493 -28.561 -46.391 1.00 0.00 H new ATOM 419 N TYR A 28 22.878 -30.345 -49.328 1.00 0.00 N ATOM 420 CA TYR A 28 21.724 -30.565 -50.221 1.00 0.00 C ATOM 421 C TYR A 28 21.940 -31.598 -51.344 1.00 0.00 C ATOM 422 O TYR A 28 20.973 -32.192 -51.824 1.00 0.00 O ATOM 423 CB TYR A 28 21.302 -29.228 -50.841 1.00 0.00 C ATOM 424 CG TYR A 28 19.923 -29.216 -51.500 1.00 0.00 C ATOM 425 CD1 TYR A 28 18.822 -29.845 -50.885 1.00 0.00 C ATOM 426 CD2 TYR A 28 19.729 -28.564 -52.730 1.00 0.00 C ATOM 427 CE1 TYR A 28 17.564 -29.886 -51.511 1.00 0.00 C ATOM 428 CE2 TYR A 28 18.464 -28.575 -53.356 1.00 0.00 C ATOM 429 CZ TYR A 28 17.380 -29.248 -52.756 1.00 0.00 C ATOM 430 OH TYR A 28 16.167 -29.264 -53.373 1.00 0.00 O ATOM 0 H TYR A 28 23.629 -29.817 -49.773 1.00 0.00 H new ATOM 0 HA TYR A 28 20.946 -30.987 -49.586 1.00 0.00 H new ATOM 0 HB2 TYR A 28 21.321 -28.464 -50.063 1.00 0.00 H new ATOM 0 HB3 TYR A 28 22.044 -28.942 -51.586 1.00 0.00 H new ATOM 0 HD1 TYR A 28 18.947 -30.304 -49.915 1.00 0.00 H new ATOM 0 HD2 TYR A 28 20.555 -28.050 -53.200 1.00 0.00 H new ATOM 0 HE1 TYR A 28 16.741 -30.404 -51.041 1.00 0.00 H new ATOM 0 HE2 TYR A 28 18.326 -28.066 -54.298 1.00 0.00 H new ATOM 0 HH TYR A 28 16.224 -28.774 -54.220 1.00 0.00 H new ATOM 440 N CYS A 29 23.182 -31.823 -51.784 1.00 0.00 N ATOM 441 CA CYS A 29 23.500 -32.826 -52.821 1.00 0.00 C ATOM 442 C CYS A 29 24.725 -33.726 -52.525 1.00 0.00 C ATOM 443 O CYS A 29 25.011 -34.648 -53.297 1.00 0.00 O ATOM 444 CB CYS A 29 23.581 -32.139 -54.192 1.00 0.00 C ATOM 445 SG CYS A 29 25.266 -31.572 -54.518 1.00 0.00 S ATOM 0 H CYS A 29 23.998 -31.319 -51.436 1.00 0.00 H new ATOM 0 HA CYS A 29 22.677 -33.540 -52.821 1.00 0.00 H new ATOM 0 HB2 CYS A 29 23.267 -32.833 -54.972 1.00 0.00 H new ATOM 0 HB3 CYS A 29 22.894 -31.293 -54.223 1.00 0.00 H new ATOM 0 HG CYS A 29 25.312 -30.996 -55.683 1.00 0.00 H new ATOM 450 N LYS A 30 25.429 -33.484 -51.407 1.00 0.00 N ATOM 451 CA LYS A 30 26.619 -34.216 -50.926 1.00 0.00 C ATOM 452 C LYS A 30 27.900 -34.011 -51.764 1.00 0.00 C ATOM 453 O LYS A 30 28.937 -34.587 -51.429 1.00 0.00 O ATOM 454 CB LYS A 30 26.293 -35.700 -50.627 1.00 0.00 C ATOM 455 CG LYS A 30 25.388 -35.950 -49.404 1.00 0.00 C ATOM 456 CD LYS A 30 23.894 -35.598 -49.525 1.00 0.00 C ATOM 457 CE LYS A 30 23.195 -36.055 -48.235 1.00 0.00 C ATOM 458 NZ LYS A 30 21.722 -35.884 -48.277 1.00 0.00 N1+ ATOM 0 H LYS A 30 25.169 -32.727 -50.775 1.00 0.00 H new ATOM 0 HA LYS A 30 26.881 -33.751 -49.976 1.00 0.00 H new ATOM 0 HB2 LYS A 30 25.814 -36.132 -51.505 1.00 0.00 H new ATOM 0 HB3 LYS A 30 27.230 -36.237 -50.479 1.00 0.00 H new ATOM 0 HG2 LYS A 30 25.462 -37.006 -49.144 1.00 0.00 H new ATOM 0 HG3 LYS A 30 25.797 -35.386 -48.566 1.00 0.00 H new ATOM 0 HD2 LYS A 30 23.765 -34.525 -49.669 1.00 0.00 H new ATOM 0 HD3 LYS A 30 23.455 -36.091 -50.392 1.00 0.00 H new ATOM 0 HE2 LYS A 30 23.428 -37.105 -48.056 1.00 0.00 H new ATOM 0 HE3 LYS A 30 23.596 -35.491 -47.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 21.309 -36.210 -47.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 21.493 -34.880 -48.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 21.330 -36.443 -49.061 1.00 0.00 H new ATOM 472 N GLU A 31 27.882 -33.173 -52.808 1.00 0.00 N ATOM 473 CA GLU A 31 29.081 -32.844 -53.604 1.00 0.00 C ATOM 474 C GLU A 31 30.156 -32.134 -52.749 1.00 0.00 C ATOM 475 O GLU A 31 29.842 -31.462 -51.763 1.00 0.00 O ATOM 476 CB GLU A 31 28.706 -31.930 -54.790 1.00 0.00 C ATOM 477 CG GLU A 31 29.800 -31.710 -55.850 1.00 0.00 C ATOM 478 CD GLU A 31 30.381 -33.026 -56.401 1.00 0.00 C ATOM 479 OE1 GLU A 31 31.353 -33.544 -55.799 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 29.887 -33.535 -57.435 1.00 0.00 O ATOM 0 H GLU A 31 27.037 -32.701 -53.129 1.00 0.00 H new ATOM 0 HA GLU A 31 29.490 -33.785 -53.972 1.00 0.00 H new ATOM 0 HB2 GLU A 31 27.830 -32.351 -55.284 1.00 0.00 H new ATOM 0 HB3 GLU A 31 28.412 -30.958 -54.394 1.00 0.00 H new ATOM 0 HG2 GLU A 31 29.387 -31.129 -56.674 1.00 0.00 H new ATOM 0 HG3 GLU A 31 30.605 -31.118 -55.415 1.00 0.00 H new ATOM 487 N LYS A 32 31.425 -32.247 -53.153 1.00 0.00 N ATOM 488 CA LYS A 32 32.590 -31.611 -52.508 1.00 0.00 C ATOM 489 C LYS A 32 32.880 -30.193 -53.027 1.00 0.00 C ATOM 490 O LYS A 32 32.471 -29.812 -54.126 1.00 0.00 O ATOM 491 CB LYS A 32 33.813 -32.531 -52.709 1.00 0.00 C ATOM 492 CG LYS A 32 34.282 -32.567 -54.177 1.00 0.00 C ATOM 493 CD LYS A 32 35.097 -33.819 -54.527 1.00 0.00 C ATOM 494 CE LYS A 32 35.122 -34.025 -56.049 1.00 0.00 C ATOM 495 NZ LYS A 32 33.850 -34.615 -56.542 1.00 0.00 N1+ ATOM 0 H LYS A 32 31.684 -32.803 -53.968 1.00 0.00 H new ATOM 0 HA LYS A 32 32.366 -31.488 -51.448 1.00 0.00 H new ATOM 0 HB2 LYS A 32 34.632 -32.187 -52.077 1.00 0.00 H new ATOM 0 HB3 LYS A 32 33.562 -33.541 -52.385 1.00 0.00 H new ATOM 0 HG2 LYS A 32 33.411 -32.516 -54.830 1.00 0.00 H new ATOM 0 HG3 LYS A 32 34.885 -31.682 -54.380 1.00 0.00 H new ATOM 0 HD2 LYS A 32 36.114 -33.717 -54.149 1.00 0.00 H new ATOM 0 HD3 LYS A 32 34.663 -34.693 -54.041 1.00 0.00 H new ATOM 0 HE2 LYS A 32 35.296 -33.069 -56.543 1.00 0.00 H new ATOM 0 HE3 LYS A 32 35.954 -34.678 -56.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 33.818 -34.553 -57.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 33.795 -35.612 -56.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 33.046 -34.093 -56.139 1.00 0.00 H new ATOM 509 N GLY A 33 33.629 -29.419 -52.244 1.00 0.00 N ATOM 510 CA GLY A 33 34.107 -28.074 -52.593 1.00 0.00 C ATOM 511 C GLY A 33 33.075 -26.938 -52.576 1.00 0.00 C ATOM 512 O GLY A 33 33.442 -25.796 -52.862 1.00 0.00 O ATOM 0 H GLY A 33 33.932 -29.717 -51.317 1.00 0.00 H new ATOM 0 HA2 GLY A 33 34.910 -27.811 -51.904 1.00 0.00 H new ATOM 0 HA3 GLY A 33 34.544 -28.119 -53.591 1.00 0.00 H new ATOM 516 N HIS A 34 31.810 -27.209 -52.236 1.00 0.00 N ATOM 517 CA HIS A 34 30.746 -26.199 -52.143 1.00 0.00 C ATOM 518 C HIS A 34 29.705 -26.545 -51.060 1.00 0.00 C ATOM 519 O HIS A 34 29.740 -27.631 -50.481 1.00 0.00 O ATOM 520 CB HIS A 34 30.118 -25.945 -53.532 1.00 0.00 C ATOM 521 CG HIS A 34 29.115 -26.959 -54.037 1.00 0.00 C ATOM 522 ND1 HIS A 34 29.363 -28.047 -54.853 1.00 0.00 N ATOM 523 CD2 HIS A 34 27.753 -26.848 -53.932 1.00 0.00 C ATOM 524 CE1 HIS A 34 28.177 -28.563 -55.235 1.00 0.00 C ATOM 525 NE2 HIS A 34 27.174 -27.866 -54.688 1.00 0.00 N ATOM 0 H HIS A 34 31.490 -28.152 -52.014 1.00 0.00 H new ATOM 0 HA HIS A 34 31.195 -25.261 -51.817 1.00 0.00 H new ATOM 0 HB2 HIS A 34 29.630 -24.971 -53.508 1.00 0.00 H new ATOM 0 HB3 HIS A 34 30.926 -25.879 -54.260 1.00 0.00 H new ATOM 0 HD1 HIS A 34 30.283 -28.398 -55.120 1.00 0.00 H new ATOM 0 HD2 HIS A 34 27.220 -26.101 -53.362 1.00 0.00 H new ATOM 0 HE1 HIS A 34 28.054 -29.415 -55.887 1.00 0.00 H new ATOM 533 N TRP A 35 28.793 -25.609 -50.774 1.00 0.00 N ATOM 534 CA TRP A 35 27.723 -25.714 -49.767 1.00 0.00 C ATOM 535 C TRP A 35 26.338 -25.554 -50.406 1.00 0.00 C ATOM 536 O TRP A 35 26.218 -25.006 -51.504 1.00 0.00 O ATOM 537 CB TRP A 35 27.909 -24.624 -48.695 1.00 0.00 C ATOM 538 CG TRP A 35 28.872 -24.906 -47.582 1.00 0.00 C ATOM 539 CD1 TRP A 35 30.078 -25.506 -47.699 1.00 0.00 C ATOM 540 CD2 TRP A 35 28.726 -24.584 -46.161 1.00 0.00 C ATOM 541 NE1 TRP A 35 30.678 -25.584 -46.461 1.00 0.00 N ATOM 542 CE2 TRP A 35 29.901 -25.017 -45.478 1.00 0.00 C ATOM 543 CE3 TRP A 35 27.726 -23.965 -45.377 1.00 0.00 C ATOM 544 CZ2 TRP A 35 30.087 -24.833 -44.102 1.00 0.00 C ATOM 545 CZ3 TRP A 35 27.893 -23.791 -43.988 1.00 0.00 C ATOM 546 CH2 TRP A 35 29.071 -24.223 -43.349 1.00 0.00 C ATOM 0 H TRP A 35 28.778 -24.713 -51.261 1.00 0.00 H new ATOM 0 HA TRP A 35 27.786 -26.704 -49.314 1.00 0.00 H new ATOM 0 HB2 TRP A 35 28.232 -23.711 -49.196 1.00 0.00 H new ATOM 0 HB3 TRP A 35 26.934 -24.418 -48.253 1.00 0.00 H new ATOM 0 HD1 TRP A 35 30.506 -25.869 -48.622 1.00 0.00 H new ATOM 0 HE1 TRP A 35 31.589 -26.011 -46.294 1.00 0.00 H new ATOM 0 HE3 TRP A 35 26.819 -23.619 -45.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 31.001 -25.156 -43.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 27.111 -23.322 -43.409 1.00 0.00 H new ATOM 0 HH2 TRP A 35 29.192 -24.086 -42.285 1.00 0.00 H new ATOM 557 N ALA A 36 25.281 -25.957 -49.692 1.00 0.00 N ATOM 558 CA ALA A 36 23.884 -25.836 -50.124 1.00 0.00 C ATOM 559 C ALA A 36 23.547 -24.426 -50.646 1.00 0.00 C ATOM 560 O ALA A 36 22.848 -24.278 -51.648 1.00 0.00 O ATOM 561 CB ALA A 36 22.978 -26.246 -48.955 1.00 0.00 C ATOM 0 H ALA A 36 25.376 -26.388 -48.773 1.00 0.00 H new ATOM 0 HA ALA A 36 23.715 -26.503 -50.970 1.00 0.00 H new ATOM 0 HB1 ALA A 36 21.934 -26.163 -49.257 1.00 0.00 H new ATOM 0 HB2 ALA A 36 23.193 -27.277 -48.672 1.00 0.00 H new ATOM 0 HB3 ALA A 36 23.163 -25.590 -48.104 1.00 0.00 H new ATOM 567 N LYS A 37 24.111 -23.391 -50.004 1.00 0.00 N ATOM 568 CA LYS A 37 23.979 -21.961 -50.350 1.00 0.00 C ATOM 569 C LYS A 37 24.314 -21.627 -51.816 1.00 0.00 C ATOM 570 O LYS A 37 23.861 -20.604 -52.325 1.00 0.00 O ATOM 571 CB LYS A 37 24.862 -21.119 -49.403 1.00 0.00 C ATOM 572 CG LYS A 37 24.754 -21.446 -47.900 1.00 0.00 C ATOM 573 CD LYS A 37 23.325 -21.374 -47.342 1.00 0.00 C ATOM 574 CE LYS A 37 23.340 -21.688 -45.840 1.00 0.00 C ATOM 575 NZ LYS A 37 21.971 -21.658 -45.259 1.00 0.00 N1+ ATOM 0 H LYS A 37 24.703 -23.533 -49.186 1.00 0.00 H new ATOM 0 HA LYS A 37 22.925 -21.714 -50.225 1.00 0.00 H new ATOM 0 HB2 LYS A 37 25.902 -21.241 -49.706 1.00 0.00 H new ATOM 0 HB3 LYS A 37 24.610 -20.068 -49.544 1.00 0.00 H new ATOM 0 HG2 LYS A 37 25.149 -22.447 -47.728 1.00 0.00 H new ATOM 0 HG3 LYS A 37 25.385 -20.754 -47.343 1.00 0.00 H new ATOM 0 HD2 LYS A 37 22.908 -20.382 -47.512 1.00 0.00 H new ATOM 0 HD3 LYS A 37 22.684 -22.083 -47.865 1.00 0.00 H new ATOM 0 HE2 LYS A 37 23.783 -22.671 -45.678 1.00 0.00 H new ATOM 0 HE3 LYS A 37 23.971 -20.965 -45.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 22.020 -21.875 -44.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 21.558 -20.713 -45.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 21.376 -22.366 -45.735 1.00 0.00 H new ATOM 589 N ASP A 38 25.092 -22.478 -52.489 1.00 0.00 N ATOM 590 CA ASP A 38 25.542 -22.343 -53.879 1.00 0.00 C ATOM 591 C ASP A 38 25.280 -23.608 -54.733 1.00 0.00 C ATOM 592 O ASP A 38 25.825 -23.743 -55.832 1.00 0.00 O ATOM 593 CB ASP A 38 27.036 -21.985 -53.826 1.00 0.00 C ATOM 594 CG ASP A 38 27.545 -21.295 -55.106 1.00 0.00 C ATOM 595 OD1 ASP A 38 26.945 -20.272 -55.517 1.00 0.00 O ATOM 596 OD2 ASP A 38 28.578 -21.732 -55.668 1.00 0.00 O1- ATOM 0 H ASP A 38 25.446 -23.330 -52.054 1.00 0.00 H new ATOM 0 HA ASP A 38 24.968 -21.561 -54.377 1.00 0.00 H new ATOM 0 HB2 ASP A 38 27.215 -21.330 -52.973 1.00 0.00 H new ATOM 0 HB3 ASP A 38 27.614 -22.894 -53.657 1.00 0.00 H new ATOM 601 N CYS A 39 24.469 -24.549 -54.229 1.00 0.00 N ATOM 602 CA CYS A 39 24.179 -25.832 -54.873 1.00 0.00 C ATOM 603 C CYS A 39 23.511 -25.744 -56.271 1.00 0.00 C ATOM 604 O CYS A 39 22.535 -24.999 -56.440 1.00 0.00 O ATOM 605 CB CYS A 39 23.340 -26.629 -53.877 1.00 0.00 C ATOM 606 SG CYS A 39 22.859 -28.212 -54.601 1.00 0.00 S ATOM 0 H CYS A 39 23.985 -24.433 -53.339 1.00 0.00 H new ATOM 0 HA CYS A 39 25.122 -26.327 -55.104 1.00 0.00 H new ATOM 0 HB2 CYS A 39 23.908 -26.796 -52.962 1.00 0.00 H new ATOM 0 HB3 CYS A 39 22.451 -26.061 -53.601 1.00 0.00 H new ATOM 0 HG CYS A 39 22.737 -29.100 -53.660 1.00 0.00 H new ATOM 3538 N GLN C 125 55.816 -16.838 -22.079 1.00 0.00 N ATOM 3539 CA GLN C 125 56.239 -17.675 -23.218 1.00 0.00 C ATOM 3540 C GLN C 125 55.985 -17.029 -24.597 1.00 0.00 C ATOM 3541 O GLN C 125 55.062 -16.236 -24.764 1.00 0.00 O ATOM 3542 CB GLN C 125 55.483 -19.010 -23.078 1.00 0.00 C ATOM 3543 CG GLN C 125 55.925 -20.103 -24.061 1.00 0.00 C ATOM 3544 CD GLN C 125 55.244 -21.446 -23.799 1.00 0.00 C ATOM 3545 OE1 GLN C 125 54.087 -21.543 -23.408 1.00 0.00 O ATOM 3546 NE2 GLN C 125 55.939 -22.543 -24.011 1.00 0.00 N ATOM 0 HA GLN C 125 57.320 -17.812 -23.183 1.00 0.00 H new ATOM 0 HB2 GLN C 125 55.613 -19.381 -22.061 1.00 0.00 H new ATOM 0 HB3 GLN C 125 54.418 -18.825 -23.216 1.00 0.00 H new ATOM 0 HG2 GLN C 125 55.704 -19.781 -25.079 1.00 0.00 H new ATOM 0 HG3 GLN C 125 57.006 -20.230 -23.995 1.00 0.00 H new ATOM 0 HE21 GLN C 125 56.904 -22.481 -24.337 1.00 0.00 H new ATOM 0 HE22 GLN C 125 55.513 -23.456 -23.850 1.00 0.00 H new ATOM 3555 N CYS C 126 56.771 -17.372 -25.617 1.00 0.00 N ATOM 3556 CA CYS C 126 56.614 -16.881 -26.987 1.00 0.00 C ATOM 3557 C CYS C 126 55.424 -17.546 -27.712 1.00 0.00 C ATOM 3558 O CYS C 126 55.337 -18.779 -27.730 1.00 0.00 O ATOM 3559 CB CYS C 126 57.930 -17.192 -27.713 1.00 0.00 C ATOM 3560 SG CYS C 126 57.827 -16.668 -29.438 1.00 0.00 S ATOM 0 H CYS C 126 57.555 -18.016 -25.511 1.00 0.00 H new ATOM 0 HA CYS C 126 56.400 -15.812 -26.980 1.00 0.00 H new ATOM 0 HB2 CYS C 126 58.756 -16.681 -27.219 1.00 0.00 H new ATOM 0 HB3 CYS C 126 58.139 -18.261 -27.661 1.00 0.00 H new ATOM 0 HG CYS C 126 59.005 -16.737 -29.984 1.00 0.00 H new ATOM 3565 N ALA C 127 54.536 -16.768 -28.358 1.00 0.00 N ATOM 3566 CA ALA C 127 53.459 -17.355 -29.172 1.00 0.00 C ATOM 3567 C ALA C 127 53.970 -18.178 -30.380 1.00 0.00 C ATOM 3568 O ALA C 127 53.204 -18.956 -30.951 1.00 0.00 O ATOM 3569 CB ALA C 127 52.517 -16.258 -29.702 1.00 0.00 C ATOM 0 H ALA C 127 54.542 -15.748 -28.333 1.00 0.00 H new ATOM 0 HA ALA C 127 52.932 -18.034 -28.502 1.00 0.00 H new ATOM 0 HB1 ALA C 127 51.728 -16.714 -30.301 1.00 0.00 H new ATOM 0 HB2 ALA C 127 52.072 -15.724 -28.863 1.00 0.00 H new ATOM 0 HB3 ALA C 127 53.083 -15.559 -30.318 1.00 0.00 H new ATOM 3575 N TYR C 128 55.233 -17.998 -30.794 1.00 0.00 N ATOM 3576 CA TYR C 128 55.804 -18.612 -31.994 1.00 0.00 C ATOM 3577 C TYR C 128 56.792 -19.756 -31.729 1.00 0.00 C ATOM 3578 O TYR C 128 56.444 -20.904 -31.995 1.00 0.00 O ATOM 3579 CB TYR C 128 56.436 -17.490 -32.824 1.00 0.00 C ATOM 3580 CG TYR C 128 56.866 -17.867 -34.226 1.00 0.00 C ATOM 3581 CD1 TYR C 128 55.897 -18.264 -35.166 1.00 0.00 C ATOM 3582 CD2 TYR C 128 58.208 -17.707 -34.621 1.00 0.00 C ATOM 3583 CE1 TYR C 128 56.236 -18.364 -36.529 1.00 0.00 C ATOM 3584 CE2 TYR C 128 58.567 -17.867 -35.973 1.00 0.00 C ATOM 3585 CZ TYR C 128 57.575 -18.148 -36.936 1.00 0.00 C ATOM 3586 OH TYR C 128 57.918 -18.164 -38.252 1.00 0.00 O ATOM 0 H TYR C 128 55.897 -17.409 -30.291 1.00 0.00 H new ATOM 0 HA TYR C 128 54.998 -19.103 -32.539 1.00 0.00 H new ATOM 0 HB2 TYR C 128 55.723 -16.669 -32.892 1.00 0.00 H new ATOM 0 HB3 TYR C 128 57.306 -17.113 -32.287 1.00 0.00 H new ATOM 0 HD1 TYR C 128 54.892 -18.492 -34.842 1.00 0.00 H new ATOM 0 HD2 TYR C 128 58.962 -17.462 -33.887 1.00 0.00 H new ATOM 0 HE1 TYR C 128 55.479 -18.604 -37.260 1.00 0.00 H new ATOM 0 HE2 TYR C 128 59.601 -17.775 -36.273 1.00 0.00 H new ATOM 0 HH TYR C 128 58.879 -17.996 -38.342 1.00 0.00 H new ATOM 3596 N CYS C 129 58.001 -19.498 -31.207 1.00 0.00 N ATOM 3597 CA CYS C 129 59.006 -20.551 -31.002 1.00 0.00 C ATOM 3598 C CYS C 129 58.829 -21.363 -29.699 1.00 0.00 C ATOM 3599 O CYS C 129 59.486 -22.393 -29.508 1.00 0.00 O ATOM 3600 CB CYS C 129 60.407 -19.951 -31.146 1.00 0.00 C ATOM 3601 SG CYS C 129 61.005 -19.305 -29.577 1.00 0.00 S ATOM 0 H CYS C 129 58.306 -18.568 -30.919 1.00 0.00 H new ATOM 0 HA CYS C 129 58.856 -21.297 -31.782 1.00 0.00 H new ATOM 0 HB2 CYS C 129 61.095 -20.712 -31.514 1.00 0.00 H new ATOM 0 HB3 CYS C 129 60.389 -19.152 -31.887 1.00 0.00 H new ATOM 0 HG CYS C 129 62.195 -18.807 -29.738 1.00 0.00 H new ATOM 3606 N LYS C 130 57.923 -20.906 -28.822 1.00 0.00 N ATOM 3607 CA LYS C 130 57.552 -21.496 -27.522 1.00 0.00 C ATOM 3608 C LYS C 130 58.617 -21.379 -26.417 1.00 0.00 C ATOM 3609 O LYS C 130 58.424 -21.939 -25.337 1.00 0.00 O ATOM 3610 CB LYS C 130 56.984 -22.924 -27.683 1.00 0.00 C ATOM 3611 CG LYS C 130 56.016 -23.069 -28.870 1.00 0.00 C ATOM 3612 CD LYS C 130 55.232 -24.387 -28.811 1.00 0.00 C ATOM 3613 CE LYS C 130 54.474 -24.630 -30.122 1.00 0.00 C ATOM 3614 NZ LYS C 130 55.385 -25.109 -31.199 1.00 0.00 N1+ ATOM 0 H LYS C 130 57.392 -20.056 -29.013 1.00 0.00 H new ATOM 0 HA LYS C 130 56.744 -20.868 -27.147 1.00 0.00 H new ATOM 0 HB2 LYS C 130 57.811 -23.623 -27.811 1.00 0.00 H new ATOM 0 HB3 LYS C 130 56.467 -23.206 -26.766 1.00 0.00 H new ATOM 0 HG2 LYS C 130 55.318 -22.231 -28.874 1.00 0.00 H new ATOM 0 HG3 LYS C 130 56.577 -23.021 -29.804 1.00 0.00 H new ATOM 0 HD2 LYS C 130 55.916 -25.214 -28.623 1.00 0.00 H new ATOM 0 HD3 LYS C 130 54.529 -24.360 -27.979 1.00 0.00 H new ATOM 0 HE2 LYS C 130 53.686 -25.365 -29.957 1.00 0.00 H new ATOM 0 HE3 LYS C 130 53.988 -23.707 -30.439 1.00 0.00 H new ATOM 0 HZ1 LYS C 130 54.828 -25.344 -32.045 1.00 0.00 H new ATOM 0 HZ2 LYS C 130 56.070 -24.362 -31.432 1.00 0.00 H new ATOM 0 HZ3 LYS C 130 55.893 -25.956 -30.873 1.00 0.00 H new ATOM 3628 N GLU C 131 59.707 -20.635 -26.635 1.00 0.00 N ATOM 3629 CA GLU C 131 60.706 -20.337 -25.590 1.00 0.00 C ATOM 3630 C GLU C 131 60.118 -19.410 -24.509 1.00 0.00 C ATOM 3631 O GLU C 131 59.063 -18.802 -24.706 1.00 0.00 O ATOM 3632 CB GLU C 131 61.961 -19.682 -26.203 1.00 0.00 C ATOM 3633 CG GLU C 131 62.905 -20.702 -26.861 1.00 0.00 C ATOM 3634 CD GLU C 131 63.535 -21.701 -25.863 1.00 0.00 C ATOM 3635 OE1 GLU C 131 63.570 -21.432 -24.637 1.00 0.00 O ATOM 3636 OE2 GLU C 131 64.012 -22.775 -26.307 1.00 0.00 O1- ATOM 0 H GLU C 131 59.926 -20.220 -27.540 1.00 0.00 H new ATOM 0 HA GLU C 131 60.987 -21.283 -25.127 1.00 0.00 H new ATOM 0 HB2 GLU C 131 61.655 -18.946 -26.946 1.00 0.00 H new ATOM 0 HB3 GLU C 131 62.501 -19.144 -25.424 1.00 0.00 H new ATOM 0 HG2 GLU C 131 62.353 -21.258 -27.619 1.00 0.00 H new ATOM 0 HG3 GLU C 131 63.702 -20.166 -27.377 1.00 0.00 H new ATOM 3643 N LYS C 132 60.805 -19.279 -23.367 1.00 0.00 N ATOM 3644 CA LYS C 132 60.372 -18.442 -22.231 1.00 0.00 C ATOM 3645 C LYS C 132 61.208 -17.169 -22.051 1.00 0.00 C ATOM 3646 O LYS C 132 62.341 -17.072 -22.530 1.00 0.00 O ATOM 3647 CB LYS C 132 60.295 -19.293 -20.949 1.00 0.00 C ATOM 3648 CG LYS C 132 61.654 -19.831 -20.468 1.00 0.00 C ATOM 3649 CD LYS C 132 61.484 -20.667 -19.189 1.00 0.00 C ATOM 3650 CE LYS C 132 62.823 -21.174 -18.631 1.00 0.00 C ATOM 3651 NZ LYS C 132 63.451 -22.206 -19.498 1.00 0.00 N1+ ATOM 0 H LYS C 132 61.691 -19.757 -23.200 1.00 0.00 H new ATOM 0 HA LYS C 132 59.371 -18.075 -22.459 1.00 0.00 H new ATOM 0 HB2 LYS C 132 59.852 -18.693 -20.154 1.00 0.00 H new ATOM 0 HB3 LYS C 132 59.625 -20.135 -21.124 1.00 0.00 H new ATOM 0 HG2 LYS C 132 62.107 -20.441 -21.250 1.00 0.00 H new ATOM 0 HG3 LYS C 132 62.333 -19.000 -20.278 1.00 0.00 H new ATOM 0 HD2 LYS C 132 60.983 -20.066 -18.430 1.00 0.00 H new ATOM 0 HD3 LYS C 132 60.837 -21.518 -19.399 1.00 0.00 H new ATOM 0 HE2 LYS C 132 63.508 -20.333 -18.520 1.00 0.00 H new ATOM 0 HE3 LYS C 132 62.664 -21.589 -17.636 1.00 0.00 H new ATOM 0 HZ1 LYS C 132 64.350 -22.513 -19.076 1.00 0.00 H new ATOM 0 HZ2 LYS C 132 62.812 -23.022 -19.584 1.00 0.00 H new ATOM 0 HZ3 LYS C 132 63.630 -21.805 -20.441 1.00 0.00 H new ATOM 3665 N GLY C 133 60.634 -16.190 -21.352 1.00 0.00 N ATOM 3666 CA GLY C 133 61.245 -14.890 -21.039 1.00 0.00 C ATOM 3667 C GLY C 133 60.930 -13.760 -22.033 1.00 0.00 C ATOM 3668 O GLY C 133 61.345 -12.621 -21.805 1.00 0.00 O ATOM 0 H GLY C 133 59.692 -16.281 -20.971 1.00 0.00 H new ATOM 0 HA2 GLY C 133 60.915 -14.581 -20.047 1.00 0.00 H new ATOM 0 HA3 GLY C 133 62.326 -15.018 -20.990 1.00 0.00 H new ATOM 3672 N HIS C 134 60.209 -14.046 -23.124 1.00 0.00 N ATOM 3673 CA HIS C 134 59.825 -13.080 -24.164 1.00 0.00 C ATOM 3674 C HIS C 134 58.537 -13.502 -24.900 1.00 0.00 C ATOM 3675 O HIS C 134 58.057 -14.624 -24.744 1.00 0.00 O ATOM 3676 CB HIS C 134 60.996 -12.904 -25.155 1.00 0.00 C ATOM 3677 CG HIS C 134 61.345 -14.134 -25.964 1.00 0.00 C ATOM 3678 ND1 HIS C 134 62.329 -15.058 -25.679 1.00 0.00 N ATOM 3679 CD2 HIS C 134 60.793 -14.498 -27.163 1.00 0.00 C ATOM 3680 CE1 HIS C 134 62.372 -15.948 -26.687 1.00 0.00 C ATOM 3681 NE2 HIS C 134 61.447 -15.649 -27.612 1.00 0.00 N ATOM 0 H HIS C 134 59.865 -14.987 -23.315 1.00 0.00 H new ATOM 0 HA HIS C 134 59.610 -12.126 -23.683 1.00 0.00 H new ATOM 0 HB2 HIS C 134 60.751 -12.094 -25.842 1.00 0.00 H new ATOM 0 HB3 HIS C 134 61.879 -12.593 -24.597 1.00 0.00 H new ATOM 0 HD2 HIS C 134 59.991 -13.985 -27.673 1.00 0.00 H new ATOM 0 HE1 HIS C 134 63.054 -16.784 -26.744 1.00 0.00 H new ATOM 0 HE2 HIS C 134 61.258 -16.161 -28.474 1.00 0.00 H new ATOM 3689 N TRP C 135 57.991 -12.598 -25.721 1.00 0.00 N ATOM 3690 CA TRP C 135 56.804 -12.791 -26.573 1.00 0.00 C ATOM 3691 C TRP C 135 57.223 -12.843 -28.055 1.00 0.00 C ATOM 3692 O TRP C 135 58.317 -12.402 -28.409 1.00 0.00 O ATOM 3693 CB TRP C 135 55.811 -11.638 -26.340 1.00 0.00 C ATOM 3694 CG TRP C 135 54.929 -11.710 -25.130 1.00 0.00 C ATOM 3695 CD1 TRP C 135 55.219 -12.333 -23.967 1.00 0.00 C ATOM 3696 CD2 TRP C 135 53.616 -11.098 -24.933 1.00 0.00 C ATOM 3697 NE1 TRP C 135 54.180 -12.167 -23.071 1.00 0.00 N ATOM 3698 CE2 TRP C 135 53.175 -11.390 -23.608 1.00 0.00 C ATOM 3699 CE3 TRP C 135 52.762 -10.305 -25.734 1.00 0.00 C ATOM 3700 CZ2 TRP C 135 51.962 -10.902 -23.099 1.00 0.00 C ATOM 3701 CZ3 TRP C 135 51.533 -9.828 -25.238 1.00 0.00 C ATOM 3702 CH2 TRP C 135 51.131 -10.123 -23.922 1.00 0.00 C ATOM 0 H TRP C 135 58.383 -11.661 -25.817 1.00 0.00 H new ATOM 0 HA TRP C 135 56.322 -13.734 -26.314 1.00 0.00 H new ATOM 0 HB2 TRP C 135 56.381 -10.711 -26.284 1.00 0.00 H new ATOM 0 HB3 TRP C 135 55.170 -11.565 -27.218 1.00 0.00 H new ATOM 0 HD1 TRP C 135 56.128 -12.880 -23.767 1.00 0.00 H new ATOM 0 HE1 TRP C 135 54.159 -12.568 -22.133 1.00 0.00 H new ATOM 0 HE3 TRP C 135 53.057 -10.061 -26.744 1.00 0.00 H new ATOM 0 HZ2 TRP C 135 51.669 -11.123 -22.083 1.00 0.00 H new ATOM 0 HZ3 TRP C 135 50.894 -9.231 -25.872 1.00 0.00 H new ATOM 0 HH2 TRP C 135 50.189 -9.753 -23.546 1.00 0.00 H new ATOM 3713 N ALA C 136 56.356 -13.341 -28.944 1.00 0.00 N ATOM 3714 CA ALA C 136 56.646 -13.463 -30.380 1.00 0.00 C ATOM 3715 C ALA C 136 57.108 -12.152 -31.046 1.00 0.00 C ATOM 3716 O ALA C 136 58.001 -12.169 -31.896 1.00 0.00 O ATOM 3717 CB ALA C 136 55.429 -14.073 -31.075 1.00 0.00 C ATOM 0 H ALA C 136 55.427 -13.673 -28.687 1.00 0.00 H new ATOM 0 HA ALA C 136 57.505 -14.125 -30.491 1.00 0.00 H new ATOM 0 HB1 ALA C 136 55.630 -14.170 -32.142 1.00 0.00 H new ATOM 0 HB2 ALA C 136 55.225 -15.057 -30.654 1.00 0.00 H new ATOM 0 HB3 ALA C 136 54.563 -13.428 -30.926 1.00 0.00 H new ATOM 3723 N LYS C 137 56.563 -11.004 -30.613 1.00 0.00 N ATOM 3724 CA LYS C 137 56.943 -9.655 -31.086 1.00 0.00 C ATOM 3725 C LYS C 137 58.406 -9.267 -30.774 1.00 0.00 C ATOM 3726 O LYS C 137 58.895 -8.252 -31.272 1.00 0.00 O ATOM 3727 CB LYS C 137 55.946 -8.614 -30.535 1.00 0.00 C ATOM 3728 CG LYS C 137 54.525 -8.871 -31.065 1.00 0.00 C ATOM 3729 CD LYS C 137 53.531 -7.783 -30.636 1.00 0.00 C ATOM 3730 CE LYS C 137 52.157 -8.108 -31.235 1.00 0.00 C ATOM 3731 NZ LYS C 137 51.137 -7.078 -30.911 1.00 0.00 N1+ ATOM 0 H LYS C 137 55.827 -10.983 -29.907 1.00 0.00 H new ATOM 0 HA LYS C 137 56.889 -9.672 -32.175 1.00 0.00 H new ATOM 0 HB2 LYS C 137 55.943 -8.650 -29.446 1.00 0.00 H new ATOM 0 HB3 LYS C 137 56.268 -7.612 -30.820 1.00 0.00 H new ATOM 0 HG2 LYS C 137 54.551 -8.926 -32.153 1.00 0.00 H new ATOM 0 HG3 LYS C 137 54.176 -9.839 -30.705 1.00 0.00 H new ATOM 0 HD2 LYS C 137 53.468 -7.736 -29.549 1.00 0.00 H new ATOM 0 HD3 LYS C 137 53.870 -6.805 -30.978 1.00 0.00 H new ATOM 0 HE2 LYS C 137 52.248 -8.197 -32.318 1.00 0.00 H new ATOM 0 HE3 LYS C 137 51.822 -9.076 -30.863 1.00 0.00 H new ATOM 0 HZ1 LYS C 137 50.227 -7.344 -31.338 1.00 0.00 H new ATOM 0 HZ2 LYS C 137 51.028 -7.010 -29.879 1.00 0.00 H new ATOM 0 HZ3 LYS C 137 51.441 -6.158 -31.288 1.00 0.00 H new ATOM 3745 N ASP C 138 59.108 -10.086 -29.990 1.00 0.00 N ATOM 3746 CA ASP C 138 60.514 -9.958 -29.588 1.00 0.00 C ATOM 3747 C ASP C 138 61.301 -11.277 -29.805 1.00 0.00 C ATOM 3748 O ASP C 138 62.436 -11.409 -29.338 1.00 0.00 O ATOM 3749 CB ASP C 138 60.564 -9.512 -28.114 1.00 0.00 C ATOM 3750 CG ASP C 138 60.085 -8.062 -27.929 1.00 0.00 C ATOM 3751 OD1 ASP C 138 60.871 -7.126 -28.216 1.00 0.00 O1- ATOM 3752 OD2 ASP C 138 58.936 -7.851 -27.472 1.00 0.00 O ATOM 0 H ASP C 138 58.679 -10.919 -29.588 1.00 0.00 H new ATOM 0 HA ASP C 138 60.997 -9.209 -30.215 1.00 0.00 H new ATOM 0 HB2 ASP C 138 59.943 -10.177 -27.514 1.00 0.00 H new ATOM 0 HB3 ASP C 138 61.584 -9.606 -27.742 1.00 0.00 H new ATOM 3757 N CYS C 139 60.717 -12.261 -30.507 1.00 0.00 N ATOM 3758 CA CYS C 139 61.319 -13.569 -30.770 1.00 0.00 C ATOM 3759 C CYS C 139 62.666 -13.486 -31.537 1.00 0.00 C ATOM 3760 O CYS C 139 62.731 -12.844 -32.597 1.00 0.00 O ATOM 3761 CB CYS C 139 60.275 -14.402 -31.511 1.00 0.00 C ATOM 3762 SG CYS C 139 60.964 -15.985 -32.051 1.00 0.00 S ATOM 0 H CYS C 139 59.788 -12.162 -30.916 1.00 0.00 H new ATOM 0 HA CYS C 139 61.587 -14.043 -29.826 1.00 0.00 H new ATOM 0 HB2 CYS C 139 59.418 -14.578 -30.861 1.00 0.00 H new ATOM 0 HB3 CYS C 139 59.910 -13.847 -32.376 1.00 0.00 H new ATOM 0 HG CYS C 139 59.997 -16.823 -32.282 1.00 0.00 H new ATOM 3767 N PRO C 140 63.740 -14.155 -31.054 1.00 0.00 N ATOM 3768 CA PRO C 140 65.057 -14.135 -31.695 1.00 0.00 C ATOM 3769 C PRO C 140 65.087 -14.859 -33.050 1.00 0.00 C ATOM 3770 O PRO C 140 66.072 -14.732 -33.784 1.00 0.00 O ATOM 3771 CB PRO C 140 66.017 -14.763 -30.677 1.00 0.00 C ATOM 3772 CG PRO C 140 65.127 -15.725 -29.898 1.00 0.00 C ATOM 3773 CD PRO C 140 63.778 -15.011 -29.875 1.00 0.00 C ATOM 0 HA PRO C 140 65.346 -13.114 -31.946 1.00 0.00 H new ATOM 0 HB2 PRO C 140 66.839 -15.284 -31.168 1.00 0.00 H new ATOM 0 HB3 PRO C 140 66.461 -14.010 -30.026 1.00 0.00 H new ATOM 0 HG2 PRO C 140 65.060 -16.697 -30.387 1.00 0.00 H new ATOM 0 HG3 PRO C 140 65.507 -15.900 -28.892 1.00 0.00 H new ATOM 0 HD2 PRO C 140 62.959 -15.730 -29.892 1.00 0.00 H new ATOM 0 HD3 PRO C 140 63.667 -14.422 -28.965 1.00 0.00 H new