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 129 CYS SG : rot 180:sc= 0.0711 USER MOD Set 1.2: C 139 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 26 CYS SG : rot 180:sc= 1.02 USER MOD Set 2.2: A 29 CYS SG : rot 180:sc= -0.282 USER MOD Set 2.3: A 39 CYS SG : rot -160:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.997 K(o=1,f=-0.37) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.0163 X(o=-0.016,f=-0.22) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 125 GLN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : C 126 CYS SG : rot 180:sc= -0.129 USER MOD Single : C 128 TYR OH : rot 180:sc= 0 USER MOD Single : C 130 LYS NZ :NH3+ 161:sc= 1.31 (180deg=1.07) USER MOD Single : C 132 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 134 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-2.1) USER MOD Single : C 137 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 18.938 -38.491 -36.736 1.00 0.00 N ATOM 383 CA GLN A 25 18.100 -38.535 -37.944 1.00 0.00 C ATOM 384 C GLN A 25 18.320 -37.307 -38.852 1.00 0.00 C ATOM 385 O GLN A 25 18.562 -36.190 -38.381 1.00 0.00 O ATOM 386 CB GLN A 25 16.640 -38.669 -37.477 1.00 0.00 C ATOM 387 CG GLN A 25 15.630 -38.925 -38.606 1.00 0.00 C ATOM 388 CD GLN A 25 14.195 -39.094 -38.103 1.00 0.00 C ATOM 389 OE1 GLN A 25 13.833 -38.738 -36.988 1.00 0.00 O ATOM 390 NE2 GLN A 25 13.316 -39.654 -38.905 1.00 0.00 N ATOM 0 HA GLN A 25 18.373 -39.389 -38.564 1.00 0.00 H new ATOM 0 HB2 GLN A 25 16.576 -39.485 -36.757 1.00 0.00 H new ATOM 0 HB3 GLN A 25 16.355 -37.758 -36.952 1.00 0.00 H new ATOM 0 HG2 GLN A 25 15.666 -38.095 -39.312 1.00 0.00 H new ATOM 0 HG3 GLN A 25 15.925 -39.821 -39.152 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.597 -39.957 -39.837 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.353 -39.785 -38.595 1.00 0.00 H new ATOM 399 N CYS A 26 18.241 -37.517 -40.169 1.00 0.00 N ATOM 400 CA CYS A 26 18.436 -36.507 -41.205 1.00 0.00 C ATOM 401 C CYS A 26 17.248 -35.538 -41.344 1.00 0.00 C ATOM 402 O CYS A 26 16.103 -35.977 -41.489 1.00 0.00 O ATOM 403 CB CYS A 26 18.653 -37.269 -42.519 1.00 0.00 C ATOM 404 SG CYS A 26 18.954 -36.090 -43.850 1.00 0.00 S ATOM 0 H CYS A 26 18.030 -38.437 -40.556 1.00 0.00 H new ATOM 0 HA CYS A 26 19.289 -35.883 -40.940 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.499 -37.950 -42.422 1.00 0.00 H new ATOM 0 HB3 CYS A 26 17.779 -37.878 -42.748 1.00 0.00 H new ATOM 0 HG CYS A 26 19.141 -36.732 -44.965 1.00 0.00 H new ATOM 409 N ALA A 27 17.505 -34.222 -41.359 1.00 0.00 N ATOM 410 CA ALA A 27 16.443 -33.242 -41.607 1.00 0.00 C ATOM 411 C ALA A 27 15.999 -33.170 -43.091 1.00 0.00 C ATOM 412 O ALA A 27 14.945 -32.597 -43.370 1.00 0.00 O ATOM 413 CB ALA A 27 16.885 -31.864 -41.113 1.00 0.00 C ATOM 0 H ALA A 27 18.428 -33.817 -41.204 1.00 0.00 H new ATOM 0 HA ALA A 27 15.569 -33.578 -41.048 1.00 0.00 H new ATOM 0 HB1 ALA A 27 16.093 -31.139 -41.300 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.091 -31.910 -40.044 1.00 0.00 H new ATOM 0 HB3 ALA A 27 17.787 -31.560 -41.643 1.00 0.00 H new ATOM 419 N TYR A 28 16.755 -33.747 -44.040 1.00 0.00 N ATOM 420 CA TYR A 28 16.399 -33.732 -45.466 1.00 0.00 C ATOM 421 C TYR A 28 15.608 -34.984 -45.880 1.00 0.00 C ATOM 422 O TYR A 28 14.418 -34.879 -46.162 1.00 0.00 O ATOM 423 CB TYR A 28 17.643 -33.511 -46.355 1.00 0.00 C ATOM 424 CG TYR A 28 17.343 -33.068 -47.789 1.00 0.00 C ATOM 425 CD1 TYR A 28 16.545 -33.860 -48.644 1.00 0.00 C ATOM 426 CD2 TYR A 28 17.839 -31.836 -48.270 1.00 0.00 C ATOM 427 CE1 TYR A 28 16.202 -33.403 -49.927 1.00 0.00 C ATOM 428 CE2 TYR A 28 17.554 -31.404 -49.581 1.00 0.00 C ATOM 429 CZ TYR A 28 16.727 -32.186 -50.414 1.00 0.00 C ATOM 430 OH TYR A 28 16.442 -31.780 -51.683 1.00 0.00 O ATOM 0 H TYR A 28 17.628 -34.235 -43.839 1.00 0.00 H new ATOM 0 HA TYR A 28 15.734 -32.882 -45.622 1.00 0.00 H new ATOM 0 HB2 TYR A 28 18.279 -32.761 -45.884 1.00 0.00 H new ATOM 0 HB3 TYR A 28 18.216 -34.438 -46.389 1.00 0.00 H new ATOM 0 HD1 TYR A 28 16.196 -34.825 -48.308 1.00 0.00 H new ATOM 0 HD2 TYR A 28 18.445 -31.217 -47.625 1.00 0.00 H new ATOM 0 HE1 TYR A 28 15.534 -33.985 -50.544 1.00 0.00 H new ATOM 0 HE2 TYR A 28 17.968 -30.476 -49.947 1.00 0.00 H new ATOM 0 HH TYR A 28 16.881 -30.922 -51.858 1.00 0.00 H new ATOM 440 N CYS A 29 16.220 -36.174 -45.947 1.00 0.00 N ATOM 441 CA CYS A 29 15.533 -37.369 -46.461 1.00 0.00 C ATOM 442 C CYS A 29 14.750 -38.174 -45.399 1.00 0.00 C ATOM 443 O CYS A 29 14.039 -39.123 -45.746 1.00 0.00 O ATOM 444 CB CYS A 29 16.545 -38.214 -47.240 1.00 0.00 C ATOM 445 SG CYS A 29 17.464 -39.252 -46.099 1.00 0.00 S ATOM 0 H CYS A 29 17.184 -36.336 -45.654 1.00 0.00 H new ATOM 0 HA CYS A 29 14.742 -37.037 -47.133 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.029 -38.832 -47.975 1.00 0.00 H new ATOM 0 HB3 CYS A 29 17.228 -37.567 -47.790 1.00 0.00 H new ATOM 0 HG CYS A 29 18.321 -39.971 -46.761 1.00 0.00 H new ATOM 450 N LYS A 30 14.873 -37.779 -44.121 1.00 0.00 N ATOM 451 CA LYS A 30 14.226 -38.360 -42.925 1.00 0.00 C ATOM 452 C LYS A 30 14.821 -39.708 -42.469 1.00 0.00 C ATOM 453 O LYS A 30 14.328 -40.284 -41.499 1.00 0.00 O ATOM 454 CB LYS A 30 12.684 -38.376 -43.069 1.00 0.00 C ATOM 455 CG LYS A 30 12.085 -36.991 -43.395 1.00 0.00 C ATOM 456 CD LYS A 30 10.615 -37.090 -43.823 1.00 0.00 C ATOM 457 CE LYS A 30 10.068 -35.702 -44.182 1.00 0.00 C ATOM 458 NZ LYS A 30 8.854 -35.802 -45.024 1.00 0.00 N1+ ATOM 0 H LYS A 30 15.469 -36.989 -43.875 1.00 0.00 H new ATOM 0 HA LYS A 30 14.461 -37.690 -42.098 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.407 -39.078 -43.856 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.244 -38.745 -42.143 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.166 -36.346 -42.520 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.664 -36.523 -44.191 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.523 -37.757 -44.680 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.023 -37.524 -43.017 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.836 -35.153 -43.269 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.833 -35.133 -44.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.508 -34.847 -45.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.083 -36.305 -45.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.117 -36.324 -44.509 1.00 0.00 H new ATOM 472 N GLU A 31 15.877 -40.213 -43.115 1.00 0.00 N ATOM 473 CA GLU A 31 16.560 -41.462 -42.727 1.00 0.00 C ATOM 474 C GLU A 31 17.263 -41.368 -41.359 1.00 0.00 C ATOM 475 O GLU A 31 17.738 -40.306 -40.944 1.00 0.00 O ATOM 476 CB GLU A 31 17.598 -41.865 -43.794 1.00 0.00 C ATOM 477 CG GLU A 31 16.973 -42.506 -45.043 1.00 0.00 C ATOM 478 CD GLU A 31 16.539 -43.963 -44.785 1.00 0.00 C ATOM 479 OE1 GLU A 31 15.413 -44.188 -44.279 1.00 0.00 O ATOM 480 OE2 GLU A 31 17.322 -44.897 -45.083 1.00 0.00 O1- ATOM 0 H GLU A 31 16.290 -39.764 -43.932 1.00 0.00 H new ATOM 0 HA GLU A 31 15.780 -42.219 -42.648 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.163 -40.982 -44.092 1.00 0.00 H new ATOM 0 HB3 GLU A 31 18.309 -42.564 -43.353 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.109 -41.920 -45.358 1.00 0.00 H new ATOM 0 HG3 GLU A 31 17.692 -42.481 -45.862 1.00 0.00 H new ATOM 487 N LYS A 32 17.360 -42.514 -40.674 1.00 0.00 N ATOM 488 CA LYS A 32 18.017 -42.691 -39.368 1.00 0.00 C ATOM 489 C LYS A 32 19.467 -43.169 -39.545 1.00 0.00 C ATOM 490 O LYS A 32 19.769 -43.925 -40.470 1.00 0.00 O ATOM 491 CB LYS A 32 17.178 -43.708 -38.568 1.00 0.00 C ATOM 492 CG LYS A 32 17.685 -43.964 -37.139 1.00 0.00 C ATOM 493 CD LYS A 32 16.783 -44.977 -36.421 1.00 0.00 C ATOM 494 CE LYS A 32 17.334 -45.286 -35.025 1.00 0.00 C ATOM 495 NZ LYS A 32 16.511 -46.309 -34.328 1.00 0.00 N1+ ATOM 0 H LYS A 32 16.965 -43.385 -41.029 1.00 0.00 H new ATOM 0 HA LYS A 32 18.069 -41.744 -38.830 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.149 -43.352 -38.517 1.00 0.00 H new ATOM 0 HB3 LYS A 32 17.162 -44.654 -39.110 1.00 0.00 H new ATOM 0 HG2 LYS A 32 18.708 -44.339 -37.172 1.00 0.00 H new ATOM 0 HG3 LYS A 32 17.706 -43.028 -36.581 1.00 0.00 H new ATOM 0 HD2 LYS A 32 15.771 -44.580 -36.340 1.00 0.00 H new ATOM 0 HD3 LYS A 32 16.719 -45.895 -37.005 1.00 0.00 H new ATOM 0 HE2 LYS A 32 18.362 -45.640 -35.109 1.00 0.00 H new ATOM 0 HE3 LYS A 32 17.359 -44.372 -34.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.912 -46.494 -33.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.536 -45.960 -34.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.508 -47.189 -34.882 1.00 0.00 H new ATOM 509 N GLY A 33 20.358 -42.745 -38.646 1.00 0.00 N ATOM 510 CA GLY A 33 21.778 -43.127 -38.611 1.00 0.00 C ATOM 511 C GLY A 33 22.757 -42.052 -39.105 1.00 0.00 C ATOM 512 O GLY A 33 23.970 -42.237 -38.992 1.00 0.00 O ATOM 0 H GLY A 33 20.105 -42.103 -37.894 1.00 0.00 H new ATOM 0 HA2 GLY A 33 22.041 -43.392 -37.587 1.00 0.00 H new ATOM 0 HA3 GLY A 33 21.912 -44.023 -39.217 1.00 0.00 H new ATOM 516 N HIS A 34 22.255 -40.935 -39.645 1.00 0.00 N ATOM 517 CA HIS A 34 23.050 -39.806 -40.146 1.00 0.00 C ATOM 518 C HIS A 34 22.277 -38.472 -40.050 1.00 0.00 C ATOM 519 O HIS A 34 21.138 -38.436 -39.584 1.00 0.00 O ATOM 520 CB HIS A 34 23.544 -40.105 -41.579 1.00 0.00 C ATOM 521 CG HIS A 34 22.483 -40.152 -42.654 1.00 0.00 C ATOM 522 ND1 HIS A 34 21.854 -41.280 -43.139 1.00 0.00 N ATOM 523 CD2 HIS A 34 22.077 -39.106 -43.439 1.00 0.00 C ATOM 524 CE1 HIS A 34 21.093 -40.918 -44.187 1.00 0.00 C ATOM 525 NE2 HIS A 34 21.190 -39.597 -44.399 1.00 0.00 N ATOM 0 H HIS A 34 21.251 -40.787 -39.749 1.00 0.00 H new ATOM 0 HA HIS A 34 23.927 -39.686 -39.509 1.00 0.00 H new ATOM 0 HB2 HIS A 34 24.277 -39.347 -41.854 1.00 0.00 H new ATOM 0 HB3 HIS A 34 24.065 -41.063 -41.569 1.00 0.00 H new ATOM 0 HD2 HIS A 34 22.389 -38.078 -43.334 1.00 0.00 H new ATOM 0 HE1 HIS A 34 20.490 -41.594 -44.774 1.00 0.00 H new ATOM 0 HE2 HIS A 34 20.710 -39.058 -45.120 1.00 0.00 H new ATOM 533 N TRP A 35 22.904 -37.377 -40.490 1.00 0.00 N ATOM 534 CA TRP A 35 22.364 -36.007 -40.511 1.00 0.00 C ATOM 535 C TRP A 35 22.430 -35.437 -41.936 1.00 0.00 C ATOM 536 O TRP A 35 23.199 -35.938 -42.761 1.00 0.00 O ATOM 537 CB TRP A 35 23.206 -35.104 -39.593 1.00 0.00 C ATOM 538 CG TRP A 35 22.985 -35.183 -38.113 1.00 0.00 C ATOM 539 CD1 TRP A 35 22.976 -36.305 -37.354 1.00 0.00 C ATOM 540 CD2 TRP A 35 22.819 -34.070 -37.179 1.00 0.00 C ATOM 541 NE1 TRP A 35 22.822 -35.963 -36.026 1.00 0.00 N ATOM 542 CE2 TRP A 35 22.752 -34.600 -35.858 1.00 0.00 C ATOM 543 CE3 TRP A 35 22.752 -32.664 -37.307 1.00 0.00 C ATOM 544 CZ2 TRP A 35 22.658 -33.787 -34.722 1.00 0.00 C ATOM 545 CZ3 TRP A 35 22.637 -31.835 -36.173 1.00 0.00 C ATOM 546 CH2 TRP A 35 22.594 -32.392 -34.881 1.00 0.00 C ATOM 0 H TRP A 35 23.853 -37.421 -40.862 1.00 0.00 H new ATOM 0 HA TRP A 35 21.330 -36.037 -40.169 1.00 0.00 H new ATOM 0 HB2 TRP A 35 24.256 -35.325 -39.783 1.00 0.00 H new ATOM 0 HB3 TRP A 35 23.037 -34.071 -39.899 1.00 0.00 H new ATOM 0 HD1 TRP A 35 23.074 -37.312 -37.730 1.00 0.00 H new ATOM 0 HE1 TRP A 35 22.767 -36.638 -35.263 1.00 0.00 H new ATOM 0 HE3 TRP A 35 22.790 -32.218 -38.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 22.635 -34.226 -33.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 22.581 -30.764 -36.296 1.00 0.00 H new ATOM 0 HH2 TRP A 35 22.512 -31.750 -34.016 1.00 0.00 H new ATOM 557 N ALA A 36 21.704 -34.345 -42.216 1.00 0.00 N ATOM 558 CA ALA A 36 21.717 -33.667 -43.522 1.00 0.00 C ATOM 559 C ALA A 36 23.143 -33.409 -44.059 1.00 0.00 C ATOM 560 O ALA A 36 23.389 -33.524 -45.262 1.00 0.00 O ATOM 561 CB ALA A 36 20.889 -32.381 -43.417 1.00 0.00 C ATOM 0 H ALA A 36 21.085 -33.903 -41.536 1.00 0.00 H new ATOM 0 HA ALA A 36 21.263 -34.328 -44.260 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.890 -31.868 -44.379 1.00 0.00 H new ATOM 0 HB2 ALA A 36 19.865 -32.629 -43.139 1.00 0.00 H new ATOM 0 HB3 ALA A 36 21.323 -31.730 -42.658 1.00 0.00 H new ATOM 567 N LYS A 37 24.097 -33.143 -43.151 1.00 0.00 N ATOM 568 CA LYS A 37 25.541 -32.948 -43.396 1.00 0.00 C ATOM 569 C LYS A 37 26.150 -33.994 -44.340 1.00 0.00 C ATOM 570 O LYS A 37 27.018 -33.665 -45.149 1.00 0.00 O ATOM 571 CB LYS A 37 26.289 -33.007 -42.048 1.00 0.00 C ATOM 572 CG LYS A 37 25.837 -31.962 -41.013 1.00 0.00 C ATOM 573 CD LYS A 37 26.578 -32.179 -39.683 1.00 0.00 C ATOM 574 CE LYS A 37 26.113 -31.222 -38.573 1.00 0.00 C ATOM 575 NZ LYS A 37 26.538 -29.818 -38.818 1.00 0.00 N1+ ATOM 0 H LYS A 37 23.868 -33.052 -42.161 1.00 0.00 H new ATOM 0 HA LYS A 37 25.650 -31.977 -43.880 1.00 0.00 H new ATOM 0 HB2 LYS A 37 26.160 -34.001 -41.620 1.00 0.00 H new ATOM 0 HB3 LYS A 37 27.355 -32.876 -42.234 1.00 0.00 H new ATOM 0 HG2 LYS A 37 26.035 -30.958 -41.389 1.00 0.00 H new ATOM 0 HG3 LYS A 37 24.761 -32.037 -40.855 1.00 0.00 H new ATOM 0 HD2 LYS A 37 26.429 -33.208 -39.354 1.00 0.00 H new ATOM 0 HD3 LYS A 37 27.648 -32.047 -39.844 1.00 0.00 H new ATOM 0 HE2 LYS A 37 25.026 -31.261 -38.495 1.00 0.00 H new ATOM 0 HE3 LYS A 37 26.513 -31.558 -37.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 26.200 -29.213 -38.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 27.576 -29.773 -38.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 26.135 -29.485 -39.717 1.00 0.00 H new ATOM 589 N ASP A 38 25.683 -35.238 -44.258 1.00 0.00 N ATOM 590 CA ASP A 38 26.147 -36.393 -45.036 1.00 0.00 C ATOM 591 C ASP A 38 25.020 -37.095 -45.828 1.00 0.00 C ATOM 592 O ASP A 38 25.193 -38.228 -46.283 1.00 0.00 O ATOM 593 CB ASP A 38 26.826 -37.347 -44.039 1.00 0.00 C ATOM 594 CG ASP A 38 27.752 -38.382 -44.708 1.00 0.00 C ATOM 595 OD1 ASP A 38 28.591 -37.993 -45.556 1.00 0.00 O ATOM 596 OD2 ASP A 38 27.689 -39.581 -44.342 1.00 0.00 O1- ATOM 0 H ASP A 38 24.931 -35.484 -43.614 1.00 0.00 H new ATOM 0 HA ASP A 38 26.844 -36.061 -45.805 1.00 0.00 H new ATOM 0 HB2 ASP A 38 27.405 -36.761 -43.325 1.00 0.00 H new ATOM 0 HB3 ASP A 38 26.058 -37.872 -43.471 1.00 0.00 H new ATOM 601 N CYS A 39 23.859 -36.443 -45.986 1.00 0.00 N ATOM 602 CA CYS A 39 22.695 -36.998 -46.679 1.00 0.00 C ATOM 603 C CYS A 39 22.992 -37.447 -48.130 1.00 0.00 C ATOM 604 O CYS A 39 23.367 -36.600 -48.955 1.00 0.00 O ATOM 605 CB CYS A 39 21.574 -35.962 -46.632 1.00 0.00 C ATOM 606 SG CYS A 39 20.177 -36.525 -47.650 1.00 0.00 S ATOM 0 H CYS A 39 23.703 -35.500 -45.629 1.00 0.00 H new ATOM 0 HA CYS A 39 22.394 -37.910 -46.164 1.00 0.00 H new ATOM 0 HB2 CYS A 39 21.249 -35.810 -45.603 1.00 0.00 H new ATOM 0 HB3 CYS A 39 21.938 -35.001 -46.996 1.00 0.00 H new ATOM 0 HG CYS A 39 19.426 -35.509 -47.956 1.00 0.00 H new ATOM 3538 N GLN C 125 58.811 -19.119 -26.134 1.00 0.00 N ATOM 3539 CA GLN C 125 59.345 -19.256 -27.500 1.00 0.00 C ATOM 3540 C GLN C 125 59.559 -17.911 -28.221 1.00 0.00 C ATOM 3541 O GLN C 125 59.004 -16.887 -27.824 1.00 0.00 O ATOM 3542 CB GLN C 125 58.404 -20.130 -28.352 1.00 0.00 C ATOM 3543 CG GLN C 125 58.370 -21.608 -27.945 1.00 0.00 C ATOM 3544 CD GLN C 125 57.390 -22.386 -28.822 1.00 0.00 C ATOM 3545 OE1 GLN C 125 56.266 -22.675 -28.438 1.00 0.00 O ATOM 3546 NE2 GLN C 125 57.760 -22.749 -30.030 1.00 0.00 N ATOM 0 HA GLN C 125 60.323 -19.724 -27.390 1.00 0.00 H new ATOM 0 HB2 GLN C 125 57.394 -19.725 -28.288 1.00 0.00 H new ATOM 0 HB3 GLN C 125 58.709 -20.060 -29.396 1.00 0.00 H new ATOM 0 HG2 GLN C 125 59.367 -22.038 -28.035 1.00 0.00 H new ATOM 0 HG3 GLN C 125 58.078 -21.696 -26.898 1.00 0.00 H new ATOM 0 HE21 GLN C 125 58.694 -22.517 -30.369 1.00 0.00 H new ATOM 0 HE22 GLN C 125 57.113 -23.262 -30.629 1.00 0.00 H new ATOM 3555 N CYS C 126 60.334 -17.912 -29.307 1.00 0.00 N ATOM 3556 CA CYS C 126 60.626 -16.747 -30.142 1.00 0.00 C ATOM 3557 C CYS C 126 59.572 -16.520 -31.243 1.00 0.00 C ATOM 3558 O CYS C 126 59.330 -17.426 -32.044 1.00 0.00 O ATOM 3559 CB CYS C 126 61.997 -17.008 -30.775 1.00 0.00 C ATOM 3560 SG CYS C 126 62.372 -15.712 -31.977 1.00 0.00 S ATOM 0 H CYS C 126 60.794 -18.759 -29.642 1.00 0.00 H new ATOM 0 HA CYS C 126 60.614 -15.845 -29.530 1.00 0.00 H new ATOM 0 HB2 CYS C 126 62.766 -17.034 -30.003 1.00 0.00 H new ATOM 0 HB3 CYS C 126 62.003 -17.983 -31.263 1.00 0.00 H new ATOM 0 HG CYS C 126 63.537 -15.937 -32.509 1.00 0.00 H new ATOM 3565 N ALA C 127 58.978 -15.318 -31.345 1.00 0.00 N ATOM 3566 CA ALA C 127 58.041 -15.035 -32.443 1.00 0.00 C ATOM 3567 C ALA C 127 58.678 -15.157 -33.853 1.00 0.00 C ATOM 3568 O ALA C 127 57.955 -15.424 -34.817 1.00 0.00 O ATOM 3569 CB ALA C 127 57.362 -13.671 -32.254 1.00 0.00 C ATOM 0 H ALA C 127 59.126 -14.544 -30.697 1.00 0.00 H new ATOM 0 HA ALA C 127 57.279 -15.813 -32.394 1.00 0.00 H new ATOM 0 HB1 ALA C 127 56.675 -13.489 -33.080 1.00 0.00 H new ATOM 0 HB2 ALA C 127 56.809 -13.667 -31.315 1.00 0.00 H new ATOM 0 HB3 ALA C 127 58.119 -12.887 -32.232 1.00 0.00 H new ATOM 3575 N TYR C 128 60.006 -15.027 -33.998 1.00 0.00 N ATOM 3576 CA TYR C 128 60.703 -15.165 -35.282 1.00 0.00 C ATOM 3577 C TYR C 128 60.934 -16.641 -35.646 1.00 0.00 C ATOM 3578 O TYR C 128 60.224 -17.172 -36.503 1.00 0.00 O ATOM 3579 CB TYR C 128 62.022 -14.353 -35.276 1.00 0.00 C ATOM 3580 CG TYR C 128 62.701 -14.119 -36.628 1.00 0.00 C ATOM 3581 CD1 TYR C 128 63.143 -15.193 -37.436 1.00 0.00 C ATOM 3582 CD2 TYR C 128 62.957 -12.797 -37.053 1.00 0.00 C ATOM 3583 CE1 TYR C 128 63.808 -14.947 -38.652 1.00 0.00 C ATOM 3584 CE2 TYR C 128 63.612 -12.545 -38.274 1.00 0.00 C ATOM 3585 CZ TYR C 128 64.035 -13.623 -39.082 1.00 0.00 C ATOM 3586 OH TYR C 128 64.672 -13.397 -40.264 1.00 0.00 O ATOM 0 H TYR C 128 60.630 -14.821 -33.218 1.00 0.00 H new ATOM 0 HA TYR C 128 60.064 -14.750 -36.061 1.00 0.00 H new ATOM 0 HB2 TYR C 128 61.819 -13.381 -34.826 1.00 0.00 H new ATOM 0 HB3 TYR C 128 62.731 -14.864 -34.625 1.00 0.00 H new ATOM 0 HD1 TYR C 128 62.969 -16.210 -37.117 1.00 0.00 H new ATOM 0 HD2 TYR C 128 62.647 -11.968 -36.434 1.00 0.00 H new ATOM 0 HE1 TYR C 128 64.146 -15.775 -39.258 1.00 0.00 H new ATOM 0 HE2 TYR C 128 63.791 -11.528 -38.592 1.00 0.00 H new ATOM 0 HH TYR C 128 64.749 -12.432 -40.415 1.00 0.00 H new ATOM 3596 N CYS C 129 61.916 -17.307 -35.027 1.00 0.00 N ATOM 3597 CA CYS C 129 62.350 -18.658 -35.407 1.00 0.00 C ATOM 3598 C CYS C 129 61.656 -19.823 -34.669 1.00 0.00 C ATOM 3599 O CYS C 129 61.902 -20.991 -34.989 1.00 0.00 O ATOM 3600 CB CYS C 129 63.879 -18.708 -35.281 1.00 0.00 C ATOM 3601 SG CYS C 129 64.363 -19.050 -33.580 1.00 0.00 S ATOM 0 H CYS C 129 62.437 -16.920 -34.240 1.00 0.00 H new ATOM 0 HA CYS C 129 62.034 -18.825 -36.437 1.00 0.00 H new ATOM 0 HB2 CYS C 129 64.279 -19.478 -35.941 1.00 0.00 H new ATOM 0 HB3 CYS C 129 64.307 -17.759 -35.603 1.00 0.00 H new ATOM 0 HG CYS C 129 65.660 -19.090 -33.497 1.00 0.00 H new ATOM 3606 N LYS C 130 60.788 -19.510 -33.695 1.00 0.00 N ATOM 3607 CA LYS C 130 60.022 -20.460 -32.867 1.00 0.00 C ATOM 3608 C LYS C 130 60.865 -21.260 -31.857 1.00 0.00 C ATOM 3609 O LYS C 130 60.303 -22.123 -31.178 1.00 0.00 O ATOM 3610 CB LYS C 130 59.098 -21.354 -33.730 1.00 0.00 C ATOM 3611 CG LYS C 130 58.312 -20.641 -34.852 1.00 0.00 C ATOM 3612 CD LYS C 130 57.341 -19.566 -34.337 1.00 0.00 C ATOM 3613 CE LYS C 130 56.575 -18.888 -35.482 1.00 0.00 C ATOM 3614 NZ LYS C 130 57.390 -17.850 -36.169 1.00 0.00 N1+ ATOM 0 H LYS C 130 60.590 -18.540 -33.450 1.00 0.00 H new ATOM 0 HA LYS C 130 59.381 -19.843 -32.237 1.00 0.00 H new ATOM 0 HB2 LYS C 130 59.705 -22.138 -34.182 1.00 0.00 H new ATOM 0 HB3 LYS C 130 58.383 -21.845 -33.070 1.00 0.00 H new ATOM 0 HG2 LYS C 130 59.018 -20.180 -35.542 1.00 0.00 H new ATOM 0 HG3 LYS C 130 57.751 -21.384 -35.419 1.00 0.00 H new ATOM 0 HD2 LYS C 130 56.632 -20.020 -33.645 1.00 0.00 H new ATOM 0 HD3 LYS C 130 57.897 -18.814 -33.777 1.00 0.00 H new ATOM 0 HE2 LYS C 130 56.266 -19.642 -36.206 1.00 0.00 H new ATOM 0 HE3 LYS C 130 55.666 -18.432 -35.089 1.00 0.00 H new ATOM 0 HZ1 LYS C 130 56.981 -17.651 -37.104 1.00 0.00 H new ATOM 0 HZ2 LYS C 130 57.394 -16.979 -35.600 1.00 0.00 H new ATOM 0 HZ3 LYS C 130 58.365 -18.193 -36.283 1.00 0.00 H new ATOM 3628 N GLU C 131 62.169 -20.987 -31.704 1.00 0.00 N ATOM 3629 CA GLU C 131 63.021 -21.648 -30.692 1.00 0.00 C ATOM 3630 C GLU C 131 62.440 -21.450 -29.280 1.00 0.00 C ATOM 3631 O GLU C 131 61.861 -20.397 -29.002 1.00 0.00 O ATOM 3632 CB GLU C 131 64.457 -21.073 -30.694 1.00 0.00 C ATOM 3633 CG GLU C 131 65.456 -21.812 -29.783 1.00 0.00 C ATOM 3634 CD GLU C 131 65.539 -23.321 -30.090 1.00 0.00 C ATOM 3635 OE1 GLU C 131 64.693 -24.087 -29.569 1.00 0.00 O ATOM 3636 OE2 GLU C 131 66.443 -23.745 -30.850 1.00 0.00 O1- ATOM 0 H GLU C 131 62.666 -20.304 -32.275 1.00 0.00 H new ATOM 0 HA GLU C 131 63.049 -22.706 -30.951 1.00 0.00 H new ATOM 0 HB2 GLU C 131 64.838 -21.091 -31.715 1.00 0.00 H new ATOM 0 HB3 GLU C 131 64.414 -20.028 -30.388 1.00 0.00 H new ATOM 0 HG2 GLU C 131 66.444 -21.367 -29.899 1.00 0.00 H new ATOM 0 HG3 GLU C 131 65.164 -21.673 -28.742 1.00 0.00 H new ATOM 3643 N LYS C 132 62.640 -22.415 -28.376 1.00 0.00 N ATOM 3644 CA LYS C 132 62.205 -22.350 -26.972 1.00 0.00 C ATOM 3645 C LYS C 132 63.388 -21.983 -26.065 1.00 0.00 C ATOM 3646 O LYS C 132 64.394 -22.697 -26.028 1.00 0.00 O ATOM 3647 CB LYS C 132 61.540 -23.683 -26.588 1.00 0.00 C ATOM 3648 CG LYS C 132 60.844 -23.590 -25.220 1.00 0.00 C ATOM 3649 CD LYS C 132 60.118 -24.882 -24.817 1.00 0.00 C ATOM 3650 CE LYS C 132 58.906 -25.177 -25.715 1.00 0.00 C ATOM 3651 NZ LYS C 132 58.176 -26.390 -25.263 1.00 0.00 N1+ ATOM 0 H LYS C 132 63.121 -23.285 -28.604 1.00 0.00 H new ATOM 0 HA LYS C 132 61.462 -21.563 -26.839 1.00 0.00 H new ATOM 0 HB2 LYS C 132 60.812 -23.961 -27.350 1.00 0.00 H new ATOM 0 HB3 LYS C 132 62.292 -24.472 -26.563 1.00 0.00 H new ATOM 0 HG2 LYS C 132 61.585 -23.346 -24.459 1.00 0.00 H new ATOM 0 HG3 LYS C 132 60.126 -22.770 -25.241 1.00 0.00 H new ATOM 0 HD2 LYS C 132 60.816 -25.718 -24.866 1.00 0.00 H new ATOM 0 HD3 LYS C 132 59.789 -24.803 -23.781 1.00 0.00 H new ATOM 0 HE2 LYS C 132 58.231 -24.321 -25.709 1.00 0.00 H new ATOM 0 HE3 LYS C 132 59.239 -25.314 -26.744 1.00 0.00 H new ATOM 0 HZ1 LYS C 132 57.364 -26.561 -25.890 1.00 0.00 H new ATOM 0 HZ2 LYS C 132 58.814 -27.210 -25.292 1.00 0.00 H new ATOM 0 HZ3 LYS C 132 57.838 -26.249 -24.290 1.00 0.00 H new ATOM 3665 N GLY C 133 63.266 -20.871 -25.338 1.00 0.00 N ATOM 3666 CA GLY C 133 64.270 -20.347 -24.399 1.00 0.00 C ATOM 3667 C GLY C 133 64.498 -18.826 -24.462 1.00 0.00 C ATOM 3668 O GLY C 133 65.105 -18.266 -23.547 1.00 0.00 O ATOM 0 H GLY C 133 62.433 -20.284 -25.386 1.00 0.00 H new ATOM 0 HA2 GLY C 133 63.968 -20.611 -23.385 1.00 0.00 H new ATOM 0 HA3 GLY C 133 65.219 -20.848 -24.590 1.00 0.00 H new ATOM 3672 N HIS C 134 64.027 -18.151 -25.518 1.00 0.00 N ATOM 3673 CA HIS C 134 64.164 -16.701 -25.734 1.00 0.00 C ATOM 3674 C HIS C 134 62.986 -16.127 -26.549 1.00 0.00 C ATOM 3675 O HIS C 134 62.163 -16.881 -27.064 1.00 0.00 O ATOM 3676 CB HIS C 134 65.514 -16.415 -26.428 1.00 0.00 C ATOM 3677 CG HIS C 134 65.652 -16.976 -27.827 1.00 0.00 C ATOM 3678 ND1 HIS C 134 66.160 -18.214 -28.172 1.00 0.00 N ATOM 3679 CD2 HIS C 134 65.351 -16.330 -28.998 1.00 0.00 C ATOM 3680 CE1 HIS C 134 66.158 -18.309 -29.514 1.00 0.00 C ATOM 3681 NE2 HIS C 134 65.666 -17.188 -30.053 1.00 0.00 N ATOM 0 H HIS C 134 63.522 -18.614 -26.274 1.00 0.00 H new ATOM 0 HA HIS C 134 64.143 -16.202 -24.765 1.00 0.00 H new ATOM 0 HB2 HIS C 134 65.661 -15.336 -26.471 1.00 0.00 H new ATOM 0 HB3 HIS C 134 66.315 -16.821 -25.810 1.00 0.00 H new ATOM 0 HD2 HIS C 134 64.943 -15.334 -29.088 1.00 0.00 H new ATOM 0 HE1 HIS C 134 66.503 -19.165 -30.074 1.00 0.00 H new ATOM 0 HE2 HIS C 134 65.544 -16.996 -31.047 1.00 0.00 H new ATOM 3689 N TRP C 135 62.916 -14.796 -26.680 1.00 0.00 N ATOM 3690 CA TRP C 135 61.905 -14.052 -27.459 1.00 0.00 C ATOM 3691 C TRP C 135 62.554 -13.377 -28.682 1.00 0.00 C ATOM 3692 O TRP C 135 63.777 -13.220 -28.726 1.00 0.00 O ATOM 3693 CB TRP C 135 61.204 -13.017 -26.563 1.00 0.00 C ATOM 3694 CG TRP C 135 60.058 -13.523 -25.735 1.00 0.00 C ATOM 3695 CD1 TRP C 135 60.036 -14.666 -25.011 1.00 0.00 C ATOM 3696 CD2 TRP C 135 58.746 -12.904 -25.532 1.00 0.00 C ATOM 3697 NE1 TRP C 135 58.811 -14.801 -24.389 1.00 0.00 N ATOM 3698 CE2 TRP C 135 57.973 -13.749 -24.681 1.00 0.00 C ATOM 3699 CE3 TRP C 135 58.130 -11.711 -25.975 1.00 0.00 C ATOM 3700 CZ2 TRP C 135 56.661 -13.436 -24.296 1.00 0.00 C ATOM 3701 CZ3 TRP C 135 56.812 -11.387 -25.593 1.00 0.00 C ATOM 3702 CH2 TRP C 135 56.075 -12.248 -24.761 1.00 0.00 C ATOM 0 H TRP C 135 63.589 -14.177 -26.228 1.00 0.00 H new ATOM 0 HA TRP C 135 61.155 -14.753 -27.824 1.00 0.00 H new ATOM 0 HB2 TRP C 135 61.947 -12.586 -25.892 1.00 0.00 H new ATOM 0 HB3 TRP C 135 60.838 -12.208 -27.196 1.00 0.00 H new ATOM 0 HD1 TRP C 135 60.854 -15.367 -24.932 1.00 0.00 H new ATOM 0 HE1 TRP C 135 58.558 -15.584 -23.787 1.00 0.00 H new ATOM 0 HE3 TRP C 135 58.678 -11.037 -26.617 1.00 0.00 H new ATOM 0 HZ2 TRP C 135 56.108 -14.101 -23.649 1.00 0.00 H new ATOM 0 HZ3 TRP C 135 56.364 -10.469 -25.943 1.00 0.00 H new ATOM 0 HH2 TRP C 135 55.063 -11.997 -24.481 1.00 0.00 H new ATOM 3713 N ALA C 136 61.756 -12.947 -29.669 1.00 0.00 N ATOM 3714 CA ALA C 136 62.256 -12.335 -30.914 1.00 0.00 C ATOM 3715 C ALA C 136 63.279 -11.199 -30.716 1.00 0.00 C ATOM 3716 O ALA C 136 64.273 -11.124 -31.446 1.00 0.00 O ATOM 3717 CB ALA C 136 61.060 -11.889 -31.763 1.00 0.00 C ATOM 0 H ALA C 136 60.739 -13.013 -29.629 1.00 0.00 H new ATOM 0 HA ALA C 136 62.826 -13.102 -31.438 1.00 0.00 H new ATOM 0 HB1 ALA C 136 61.419 -11.435 -32.687 1.00 0.00 H new ATOM 0 HB2 ALA C 136 60.440 -12.753 -32.001 1.00 0.00 H new ATOM 0 HB3 ALA C 136 60.470 -11.161 -31.206 1.00 0.00 H new ATOM 3723 N LYS C 137 63.077 -10.355 -29.692 1.00 0.00 N ATOM 3724 CA LYS C 137 63.968 -9.238 -29.312 1.00 0.00 C ATOM 3725 C LYS C 137 65.425 -9.656 -29.036 1.00 0.00 C ATOM 3726 O LYS C 137 66.317 -8.807 -29.053 1.00 0.00 O ATOM 3727 CB LYS C 137 63.385 -8.503 -28.091 1.00 0.00 C ATOM 3728 CG LYS C 137 62.024 -7.848 -28.382 1.00 0.00 C ATOM 3729 CD LYS C 137 61.515 -7.076 -27.158 1.00 0.00 C ATOM 3730 CE LYS C 137 60.158 -6.430 -27.466 1.00 0.00 C ATOM 3731 NZ LYS C 137 59.640 -5.663 -26.302 1.00 0.00 N1+ ATOM 0 H LYS C 137 62.262 -10.431 -29.083 1.00 0.00 H new ATOM 0 HA LYS C 137 64.011 -8.574 -30.176 1.00 0.00 H new ATOM 0 HB2 LYS C 137 63.275 -9.208 -27.267 1.00 0.00 H new ATOM 0 HB3 LYS C 137 64.089 -7.738 -27.764 1.00 0.00 H new ATOM 0 HG2 LYS C 137 62.116 -7.171 -29.231 1.00 0.00 H new ATOM 0 HG3 LYS C 137 61.300 -8.613 -28.661 1.00 0.00 H new ATOM 0 HD2 LYS C 137 61.420 -7.751 -26.307 1.00 0.00 H new ATOM 0 HD3 LYS C 137 62.236 -6.308 -26.877 1.00 0.00 H new ATOM 0 HE2 LYS C 137 60.257 -5.766 -28.325 1.00 0.00 H new ATOM 0 HE3 LYS C 137 59.441 -7.203 -27.742 1.00 0.00 H new ATOM 0 HZ1 LYS C 137 58.722 -5.240 -26.546 1.00 0.00 H new ATOM 0 HZ2 LYS C 137 59.522 -6.302 -25.490 1.00 0.00 H new ATOM 0 HZ3 LYS C 137 60.313 -4.910 -26.055 1.00 0.00 H new ATOM 3745 N ASP C 138 65.669 -10.944 -28.791 1.00 0.00 N ATOM 3746 CA ASP C 138 66.971 -11.546 -28.493 1.00 0.00 C ATOM 3747 C ASP C 138 67.325 -12.727 -29.429 1.00 0.00 C ATOM 3748 O ASP C 138 68.260 -13.479 -29.141 1.00 0.00 O ATOM 3749 CB ASP C 138 66.930 -11.976 -27.018 1.00 0.00 C ATOM 3750 CG ASP C 138 68.326 -12.203 -26.406 1.00 0.00 C ATOM 3751 OD1 ASP C 138 69.212 -11.326 -26.558 1.00 0.00 O1- ATOM 3752 OD2 ASP C 138 68.525 -13.229 -25.712 1.00 0.00 O ATOM 0 H ASP C 138 64.920 -11.636 -28.795 1.00 0.00 H new ATOM 0 HA ASP C 138 67.763 -10.818 -28.668 1.00 0.00 H new ATOM 0 HB2 ASP C 138 66.408 -11.214 -26.440 1.00 0.00 H new ATOM 0 HB3 ASP C 138 66.350 -12.895 -26.931 1.00 0.00 H new ATOM 3757 N CYS C 139 66.591 -12.914 -30.538 1.00 0.00 N ATOM 3758 CA CYS C 139 66.806 -14.009 -31.491 1.00 0.00 C ATOM 3759 C CYS C 139 68.261 -14.087 -32.028 1.00 0.00 C ATOM 3760 O CYS C 139 68.742 -13.121 -32.639 1.00 0.00 O ATOM 3761 CB CYS C 139 65.763 -13.879 -32.600 1.00 0.00 C ATOM 3762 SG CYS C 139 66.038 -15.156 -33.861 1.00 0.00 S ATOM 0 H CYS C 139 65.821 -12.298 -30.799 1.00 0.00 H new ATOM 0 HA CYS C 139 66.675 -14.961 -30.976 1.00 0.00 H new ATOM 0 HB2 CYS C 139 64.761 -13.978 -32.182 1.00 0.00 H new ATOM 0 HB3 CYS C 139 65.823 -12.889 -33.053 1.00 0.00 H new ATOM 0 HG CYS C 139 65.145 -15.039 -34.799 1.00 0.00 H new ATOM 3767 N PRO C 140 68.975 -15.226 -31.857 1.00 0.00 N ATOM 3768 CA PRO C 140 70.355 -15.383 -32.322 1.00 0.00 C ATOM 3769 C PRO C 140 70.456 -15.522 -33.849 1.00 0.00 C ATOM 3770 O PRO C 140 71.556 -15.449 -34.404 1.00 0.00 O ATOM 3771 CB PRO C 140 70.879 -16.627 -31.598 1.00 0.00 C ATOM 3772 CG PRO C 140 69.633 -17.494 -31.443 1.00 0.00 C ATOM 3773 CD PRO C 140 68.515 -16.471 -31.249 1.00 0.00 C ATOM 0 HA PRO C 140 70.950 -14.498 -32.095 1.00 0.00 H new ATOM 0 HB2 PRO C 140 71.652 -17.133 -32.176 1.00 0.00 H new ATOM 0 HB3 PRO C 140 71.317 -16.376 -30.632 1.00 0.00 H new ATOM 0 HG2 PRO C 140 69.462 -18.114 -32.323 1.00 0.00 H new ATOM 0 HG3 PRO C 140 69.715 -18.167 -30.590 1.00 0.00 H new ATOM 0 HD2 PRO C 140 67.592 -16.813 -31.718 1.00 0.00 H new ATOM 0 HD3 PRO C 140 68.301 -16.328 -30.190 1.00 0.00 H new