USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=10 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= 0.635 USER MOD Set 1.2: C 129 CYS SG : rot 180:sc= 0.0656 USER MOD Set 1.3: C 139 CYS SG : rot 140: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= -0.372 USER MOD Set 2.3: A 39 CYS SG : rot 170:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.825 K(o=0.83,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= -0.0097 (180deg=-0.05) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 125 GLN : amide:sc= 0.866 K(o=0.87,f=-0.33) 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= -0.174 X(o=-0.17,f=-0.6) USER MOD Single : C 137 LYS NZ :NH3+ 135:sc= 0.0664 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 11.685 -32.845 -41.644 1.00 0.00 N ATOM 383 CA GLN A 25 11.046 -32.244 -42.826 1.00 0.00 C ATOM 384 C GLN A 25 11.830 -31.049 -43.384 1.00 0.00 C ATOM 385 O GLN A 25 12.480 -30.305 -42.645 1.00 0.00 O ATOM 386 CB GLN A 25 9.615 -31.783 -42.497 1.00 0.00 C ATOM 387 CG GLN A 25 8.621 -32.943 -42.365 1.00 0.00 C ATOM 388 CD GLN A 25 7.209 -32.427 -42.091 1.00 0.00 C ATOM 389 OE1 GLN A 25 6.752 -32.356 -40.959 1.00 0.00 O ATOM 390 NE2 GLN A 25 6.465 -32.023 -43.099 1.00 0.00 N ATOM 0 HA GLN A 25 11.028 -33.024 -43.587 1.00 0.00 H new ATOM 0 HB2 GLN A 25 9.628 -31.217 -41.566 1.00 0.00 H new ATOM 0 HB3 GLN A 25 9.270 -31.105 -43.278 1.00 0.00 H new ATOM 0 HG2 GLN A 25 8.624 -33.535 -43.280 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.934 -33.604 -41.557 1.00 0.00 H new ATOM 0 HE21 GLN A 25 6.826 -32.073 -44.052 1.00 0.00 H new ATOM 0 HE22 GLN A 25 5.527 -31.660 -42.927 1.00 0.00 H new ATOM 399 N CYS A 26 11.733 -30.837 -44.695 1.00 0.00 N ATOM 400 CA CYS A 26 12.362 -29.744 -45.419 1.00 0.00 C ATOM 401 C CYS A 26 11.669 -28.397 -45.146 1.00 0.00 C ATOM 402 O CYS A 26 10.451 -28.267 -45.316 1.00 0.00 O ATOM 403 CB CYS A 26 12.298 -30.099 -46.906 1.00 0.00 C ATOM 404 SG CYS A 26 12.971 -28.731 -47.878 1.00 0.00 S ATOM 0 H CYS A 26 11.190 -31.450 -45.303 1.00 0.00 H new ATOM 0 HA CYS A 26 13.393 -29.623 -45.088 1.00 0.00 H new ATOM 0 HB2 CYS A 26 12.865 -31.010 -47.099 1.00 0.00 H new ATOM 0 HB3 CYS A 26 11.267 -30.296 -47.200 1.00 0.00 H new ATOM 0 HG CYS A 26 12.920 -29.030 -49.142 1.00 0.00 H new ATOM 409 N ALA A 27 12.451 -27.378 -44.771 1.00 0.00 N ATOM 410 CA ALA A 27 11.928 -26.027 -44.567 1.00 0.00 C ATOM 411 C ALA A 27 11.450 -25.335 -45.869 1.00 0.00 C ATOM 412 O ALA A 27 10.769 -24.316 -45.769 1.00 0.00 O ATOM 413 CB ALA A 27 13.004 -25.191 -43.861 1.00 0.00 C ATOM 0 H ALA A 27 13.453 -27.467 -44.603 1.00 0.00 H new ATOM 0 HA ALA A 27 11.034 -26.108 -43.948 1.00 0.00 H new ATOM 0 HB1 ALA A 27 12.631 -24.179 -43.700 1.00 0.00 H new ATOM 0 HB2 ALA A 27 13.246 -25.646 -42.900 1.00 0.00 H new ATOM 0 HB3 ALA A 27 13.900 -25.154 -44.480 1.00 0.00 H new ATOM 419 N TYR A 28 11.787 -25.850 -47.066 1.00 0.00 N ATOM 420 CA TYR A 28 11.452 -25.232 -48.360 1.00 0.00 C ATOM 421 C TYR A 28 10.342 -25.903 -49.185 1.00 0.00 C ATOM 422 O TYR A 28 9.615 -25.196 -49.879 1.00 0.00 O ATOM 423 CB TYR A 28 12.724 -25.165 -49.215 1.00 0.00 C ATOM 424 CG TYR A 28 12.598 -24.402 -50.530 1.00 0.00 C ATOM 425 CD1 TYR A 28 11.783 -23.253 -50.634 1.00 0.00 C ATOM 426 CD2 TYR A 28 13.290 -24.858 -51.670 1.00 0.00 C ATOM 427 CE1 TYR A 28 11.636 -22.583 -51.860 1.00 0.00 C ATOM 428 CE2 TYR A 28 13.186 -24.163 -52.892 1.00 0.00 C ATOM 429 CZ TYR A 28 12.348 -23.031 -52.995 1.00 0.00 C ATOM 430 OH TYR A 28 12.228 -22.385 -54.187 1.00 0.00 O ATOM 0 H TYR A 28 12.308 -26.722 -47.161 1.00 0.00 H new ATOM 0 HA TYR A 28 11.049 -24.253 -48.101 1.00 0.00 H new ATOM 0 HB2 TYR A 28 13.514 -24.703 -48.623 1.00 0.00 H new ATOM 0 HB3 TYR A 28 13.045 -26.183 -49.436 1.00 0.00 H new ATOM 0 HD1 TYR A 28 11.266 -22.885 -49.760 1.00 0.00 H new ATOM 0 HD2 TYR A 28 13.903 -25.745 -51.607 1.00 0.00 H new ATOM 0 HE1 TYR A 28 10.981 -21.728 -51.935 1.00 0.00 H new ATOM 0 HE2 TYR A 28 13.748 -24.497 -53.751 1.00 0.00 H new ATOM 0 HH TYR A 28 12.789 -22.828 -54.857 1.00 0.00 H new ATOM 440 N CYS A 29 10.191 -27.231 -49.154 1.00 0.00 N ATOM 441 CA CYS A 29 9.158 -27.930 -49.947 1.00 0.00 C ATOM 442 C CYS A 29 8.155 -28.758 -49.113 1.00 0.00 C ATOM 443 O CYS A 29 7.204 -29.323 -49.664 1.00 0.00 O ATOM 444 CB CYS A 29 9.844 -28.730 -51.063 1.00 0.00 C ATOM 445 SG CYS A 29 10.281 -30.374 -50.469 1.00 0.00 S ATOM 0 H CYS A 29 10.770 -27.851 -48.588 1.00 0.00 H new ATOM 0 HA CYS A 29 8.515 -27.174 -50.399 1.00 0.00 H new ATOM 0 HB2 CYS A 29 9.180 -28.811 -51.924 1.00 0.00 H new ATOM 0 HB3 CYS A 29 10.739 -28.206 -51.399 1.00 0.00 H new ATOM 0 HG CYS A 29 10.859 -31.041 -51.424 1.00 0.00 H new ATOM 450 N LYS A 30 8.355 -28.803 -47.785 1.00 0.00 N ATOM 451 CA LYS A 30 7.536 -29.497 -46.771 1.00 0.00 C ATOM 452 C LYS A 30 7.670 -31.032 -46.781 1.00 0.00 C ATOM 453 O LYS A 30 7.126 -31.681 -45.885 1.00 0.00 O ATOM 454 CB LYS A 30 6.052 -29.054 -46.826 1.00 0.00 C ATOM 455 CG LYS A 30 5.773 -27.543 -46.976 1.00 0.00 C ATOM 456 CD LYS A 30 6.185 -26.704 -45.755 1.00 0.00 C ATOM 457 CE LYS A 30 5.977 -25.192 -45.965 1.00 0.00 C ATOM 458 NZ LYS A 30 4.580 -24.844 -46.344 1.00 0.00 N1+ ATOM 0 H LYS A 30 9.148 -28.323 -47.360 1.00 0.00 H new ATOM 0 HA LYS A 30 7.951 -29.181 -45.814 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.576 -29.570 -47.660 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.562 -29.399 -45.916 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.303 -27.172 -47.854 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.709 -27.398 -47.161 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.609 -27.027 -44.888 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.234 -26.893 -45.529 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.241 -24.664 -45.049 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.656 -24.842 -46.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.484 -23.810 -46.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.355 -25.268 -47.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.924 -25.210 -45.625 1.00 0.00 H new ATOM 472 N GLU A 31 8.387 -31.628 -47.741 1.00 0.00 N ATOM 473 CA GLU A 31 8.613 -33.086 -47.801 1.00 0.00 C ATOM 474 C GLU A 31 9.395 -33.610 -46.580 1.00 0.00 C ATOM 475 O GLU A 31 10.039 -32.842 -45.862 1.00 0.00 O ATOM 476 CB GLU A 31 9.341 -33.485 -49.101 1.00 0.00 C ATOM 477 CG GLU A 31 8.403 -33.428 -50.319 1.00 0.00 C ATOM 478 CD GLU A 31 9.079 -33.861 -51.640 1.00 0.00 C ATOM 479 OE1 GLU A 31 10.036 -34.673 -51.623 1.00 0.00 O ATOM 480 OE2 GLU A 31 8.603 -33.444 -52.726 1.00 0.00 O1- ATOM 0 H GLU A 31 8.830 -31.115 -48.503 1.00 0.00 H new ATOM 0 HA GLU A 31 7.627 -33.550 -47.789 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.188 -32.819 -49.263 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.743 -34.493 -48.998 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.541 -34.069 -50.134 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.026 -32.411 -50.430 1.00 0.00 H new ATOM 487 N LYS A 32 9.354 -34.930 -46.355 1.00 0.00 N ATOM 488 CA LYS A 32 10.018 -35.620 -45.234 1.00 0.00 C ATOM 489 C LYS A 32 11.212 -36.479 -45.666 1.00 0.00 C ATOM 490 O LYS A 32 11.301 -36.909 -46.817 1.00 0.00 O ATOM 491 CB LYS A 32 8.985 -36.410 -44.399 1.00 0.00 C ATOM 492 CG LYS A 32 8.512 -37.769 -44.958 1.00 0.00 C ATOM 493 CD LYS A 32 7.753 -37.689 -46.295 1.00 0.00 C ATOM 494 CE LYS A 32 7.092 -39.023 -46.678 1.00 0.00 C ATOM 495 NZ LYS A 32 8.085 -40.075 -47.028 1.00 0.00 N1+ ATOM 0 H LYS A 32 8.843 -35.569 -46.965 1.00 0.00 H new ATOM 0 HA LYS A 32 10.451 -34.851 -44.594 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.411 -36.582 -43.411 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.108 -35.778 -44.262 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.381 -38.415 -45.088 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.868 -38.246 -44.219 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.989 -36.914 -46.229 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.443 -37.390 -47.084 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.477 -39.371 -45.848 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.424 -38.863 -47.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.587 -40.953 -47.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.656 -39.758 -47.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.707 -40.250 -46.213 1.00 0.00 H new ATOM 509 N GLY A 33 12.123 -36.729 -44.726 1.00 0.00 N ATOM 510 CA GLY A 33 13.335 -37.540 -44.911 1.00 0.00 C ATOM 511 C GLY A 33 14.605 -36.737 -45.231 1.00 0.00 C ATOM 512 O GLY A 33 15.687 -37.321 -45.314 1.00 0.00 O ATOM 0 H GLY A 33 12.038 -36.361 -43.779 1.00 0.00 H new ATOM 0 HA2 GLY A 33 13.508 -38.121 -44.005 1.00 0.00 H new ATOM 0 HA3 GLY A 33 13.159 -38.252 -45.718 1.00 0.00 H new ATOM 516 N HIS A 34 14.495 -35.415 -45.402 1.00 0.00 N ATOM 517 CA HIS A 34 15.606 -34.503 -45.702 1.00 0.00 C ATOM 518 C HIS A 34 15.320 -33.066 -45.220 1.00 0.00 C ATOM 519 O HIS A 34 14.199 -32.738 -44.831 1.00 0.00 O ATOM 520 CB HIS A 34 15.898 -34.524 -47.218 1.00 0.00 C ATOM 521 CG HIS A 34 14.809 -33.946 -48.096 1.00 0.00 C ATOM 522 ND1 HIS A 34 13.765 -34.639 -48.674 1.00 0.00 N ATOM 523 CD2 HIS A 34 14.724 -32.652 -48.544 1.00 0.00 C ATOM 524 CE1 HIS A 34 13.073 -33.786 -49.451 1.00 0.00 C ATOM 525 NE2 HIS A 34 13.616 -32.562 -49.389 1.00 0.00 N ATOM 0 H HIS A 34 13.599 -34.933 -45.333 1.00 0.00 H new ATOM 0 HA HIS A 34 16.485 -34.850 -45.159 1.00 0.00 H new ATOM 0 HB2 HIS A 34 16.820 -33.972 -47.401 1.00 0.00 H new ATOM 0 HB3 HIS A 34 16.078 -35.555 -47.522 1.00 0.00 H new ATOM 0 HD2 HIS A 34 15.395 -31.846 -48.288 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.206 -34.049 -50.039 1.00 0.00 H new ATOM 0 HE2 HIS A 34 13.283 -31.725 -49.868 1.00 0.00 H new ATOM 533 N TRP A 35 16.342 -32.208 -45.275 1.00 0.00 N ATOM 534 CA TRP A 35 16.300 -30.774 -44.944 1.00 0.00 C ATOM 535 C TRP A 35 16.535 -29.940 -46.213 1.00 0.00 C ATOM 536 O TRP A 35 17.054 -30.447 -47.210 1.00 0.00 O ATOM 537 CB TRP A 35 17.375 -30.444 -43.894 1.00 0.00 C ATOM 538 CG TRP A 35 17.050 -30.729 -42.459 1.00 0.00 C ATOM 539 CD1 TRP A 35 16.223 -31.694 -41.999 1.00 0.00 C ATOM 540 CD2 TRP A 35 17.575 -30.058 -41.269 1.00 0.00 C ATOM 541 NE1 TRP A 35 16.189 -31.658 -40.620 1.00 0.00 N ATOM 542 CE2 TRP A 35 17.003 -30.671 -40.114 1.00 0.00 C ATOM 543 CE3 TRP A 35 18.494 -29.009 -41.048 1.00 0.00 C ATOM 544 CZ2 TRP A 35 17.319 -30.265 -38.809 1.00 0.00 C ATOM 545 CZ3 TRP A 35 18.828 -28.600 -39.743 1.00 0.00 C ATOM 546 CH2 TRP A 35 18.241 -29.222 -38.624 1.00 0.00 C ATOM 0 H TRP A 35 17.272 -32.507 -45.567 1.00 0.00 H new ATOM 0 HA TRP A 35 15.319 -30.533 -44.534 1.00 0.00 H new ATOM 0 HB2 TRP A 35 18.278 -30.998 -44.151 1.00 0.00 H new ATOM 0 HB3 TRP A 35 17.616 -29.384 -43.980 1.00 0.00 H new ATOM 0 HD1 TRP A 35 15.672 -32.388 -42.617 1.00 0.00 H new ATOM 0 HE1 TRP A 35 15.628 -32.287 -40.045 1.00 0.00 H new ATOM 0 HE3 TRP A 35 18.948 -28.513 -41.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 16.860 -30.748 -37.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 19.541 -27.802 -39.599 1.00 0.00 H new ATOM 0 HH2 TRP A 35 18.499 -28.898 -37.627 1.00 0.00 H new ATOM 557 N ALA A 36 16.200 -28.645 -46.172 1.00 0.00 N ATOM 558 CA ALA A 36 16.346 -27.713 -47.293 1.00 0.00 C ATOM 559 C ALA A 36 17.735 -27.740 -47.964 1.00 0.00 C ATOM 560 O ALA A 36 17.831 -27.610 -49.185 1.00 0.00 O ATOM 561 CB ALA A 36 15.954 -26.312 -46.807 1.00 0.00 C ATOM 0 H ALA A 36 15.810 -28.207 -45.337 1.00 0.00 H new ATOM 0 HA ALA A 36 15.675 -28.033 -48.090 1.00 0.00 H new ATOM 0 HB1 ALA A 36 16.055 -25.601 -47.627 1.00 0.00 H new ATOM 0 HB2 ALA A 36 14.920 -26.323 -46.462 1.00 0.00 H new ATOM 0 HB3 ALA A 36 16.607 -26.015 -45.987 1.00 0.00 H new ATOM 567 N LYS A 37 18.803 -27.970 -47.183 1.00 0.00 N ATOM 568 CA LYS A 37 20.205 -28.093 -47.640 1.00 0.00 C ATOM 569 C LYS A 37 20.416 -29.138 -48.749 1.00 0.00 C ATOM 570 O LYS A 37 21.378 -29.037 -49.510 1.00 0.00 O ATOM 571 CB LYS A 37 21.108 -28.438 -46.438 1.00 0.00 C ATOM 572 CG LYS A 37 21.069 -27.442 -45.267 1.00 0.00 C ATOM 573 CD LYS A 37 21.513 -26.027 -45.665 1.00 0.00 C ATOM 574 CE LYS A 37 21.577 -25.135 -44.420 1.00 0.00 C ATOM 575 NZ LYS A 37 22.025 -23.762 -44.758 1.00 0.00 N1+ ATOM 0 H LYS A 37 18.714 -28.081 -46.173 1.00 0.00 H new ATOM 0 HA LYS A 37 20.470 -27.128 -48.072 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.824 -29.422 -46.064 1.00 0.00 H new ATOM 0 HB3 LYS A 37 22.137 -28.516 -46.790 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.056 -27.400 -44.868 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.712 -27.806 -44.466 1.00 0.00 H new ATOM 0 HD2 LYS A 37 22.490 -26.064 -46.148 1.00 0.00 H new ATOM 0 HD3 LYS A 37 20.815 -25.607 -46.389 1.00 0.00 H new ATOM 0 HE2 LYS A 37 20.594 -25.093 -43.950 1.00 0.00 H new ATOM 0 HE3 LYS A 37 22.260 -25.573 -43.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 22.057 -23.185 -43.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 22.973 -23.801 -45.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 21.359 -23.336 -45.434 1.00 0.00 H new ATOM 589 N ASP A 38 19.528 -30.127 -48.840 1.00 0.00 N ATOM 590 CA ASP A 38 19.547 -31.233 -49.802 1.00 0.00 C ATOM 591 C ASP A 38 18.228 -31.352 -50.601 1.00 0.00 C ATOM 592 O ASP A 38 17.960 -32.392 -51.209 1.00 0.00 O ATOM 593 CB ASP A 38 19.852 -32.509 -49.000 1.00 0.00 C ATOM 594 CG ASP A 38 20.340 -33.682 -49.873 1.00 0.00 C ATOM 595 OD1 ASP A 38 21.248 -33.482 -50.716 1.00 0.00 O1- ATOM 596 OD2 ASP A 38 19.861 -34.825 -49.675 1.00 0.00 O ATOM 0 H ASP A 38 18.729 -30.183 -48.209 1.00 0.00 H new ATOM 0 HA ASP A 38 20.311 -31.059 -50.559 1.00 0.00 H new ATOM 0 HB2 ASP A 38 20.610 -32.285 -48.250 1.00 0.00 H new ATOM 0 HB3 ASP A 38 18.954 -32.815 -48.464 1.00 0.00 H new ATOM 601 N CYS A 39 17.388 -30.305 -50.591 1.00 0.00 N ATOM 602 CA CYS A 39 16.089 -30.290 -51.268 1.00 0.00 C ATOM 603 C CYS A 39 16.167 -30.614 -52.786 1.00 0.00 C ATOM 604 O CYS A 39 16.904 -29.934 -53.513 1.00 0.00 O ATOM 605 CB CYS A 39 15.450 -28.931 -50.997 1.00 0.00 C ATOM 606 SG CYS A 39 13.885 -28.804 -51.899 1.00 0.00 S ATOM 0 H CYS A 39 17.599 -29.434 -50.104 1.00 0.00 H new ATOM 0 HA CYS A 39 15.470 -31.092 -50.866 1.00 0.00 H new ATOM 0 HB2 CYS A 39 15.276 -28.806 -49.928 1.00 0.00 H new ATOM 0 HB3 CYS A 39 16.125 -28.133 -51.306 1.00 0.00 H new ATOM 0 HG CYS A 39 13.242 -27.745 -51.505 1.00 0.00 H new ATOM 3538 N GLN C 125 41.964 8.903 -32.189 1.00 0.00 N ATOM 3539 CA GLN C 125 43.402 8.602 -32.154 1.00 0.00 C ATOM 3540 C GLN C 125 43.669 7.160 -32.613 1.00 0.00 C ATOM 3541 O GLN C 125 42.908 6.249 -32.291 1.00 0.00 O ATOM 3542 CB GLN C 125 43.912 8.846 -30.722 1.00 0.00 C ATOM 3543 CG GLN C 125 45.438 8.718 -30.593 1.00 0.00 C ATOM 3544 CD GLN C 125 45.954 8.981 -29.178 1.00 0.00 C ATOM 3545 OE1 GLN C 125 45.249 8.882 -28.181 1.00 0.00 O ATOM 3546 NE2 GLN C 125 47.216 9.326 -29.038 1.00 0.00 N ATOM 0 HA GLN C 125 43.939 9.254 -32.843 1.00 0.00 H new ATOM 0 HB2 GLN C 125 43.609 9.842 -30.400 1.00 0.00 H new ATOM 0 HB3 GLN C 125 43.436 8.134 -30.047 1.00 0.00 H new ATOM 0 HG2 GLN C 125 45.738 7.716 -30.900 1.00 0.00 H new ATOM 0 HG3 GLN C 125 45.913 9.418 -31.280 1.00 0.00 H new ATOM 0 HE21 GLN C 125 47.815 9.412 -29.859 1.00 0.00 H new ATOM 0 HE22 GLN C 125 47.595 9.507 -28.109 1.00 0.00 H new ATOM 3555 N CYS C 126 44.749 6.934 -33.357 1.00 0.00 N ATOM 3556 CA CYS C 126 45.143 5.632 -33.878 1.00 0.00 C ATOM 3557 C CYS C 126 45.712 4.701 -32.792 1.00 0.00 C ATOM 3558 O CYS C 126 46.664 5.059 -32.094 1.00 0.00 O ATOM 3559 CB CYS C 126 46.178 5.900 -34.969 1.00 0.00 C ATOM 3560 SG CYS C 126 46.686 4.328 -35.697 1.00 0.00 S ATOM 0 H CYS C 126 45.394 7.679 -33.621 1.00 0.00 H new ATOM 0 HA CYS C 126 44.270 5.110 -34.270 1.00 0.00 H new ATOM 0 HB2 CYS C 126 45.757 6.551 -35.735 1.00 0.00 H new ATOM 0 HB3 CYS C 126 47.041 6.417 -34.550 1.00 0.00 H new ATOM 0 HG CYS C 126 47.566 4.546 -36.629 1.00 0.00 H new ATOM 3565 N ALA C 127 45.170 3.480 -32.689 1.00 0.00 N ATOM 3566 CA ALA C 127 45.670 2.458 -31.763 1.00 0.00 C ATOM 3567 C ALA C 127 46.869 1.655 -32.329 1.00 0.00 C ATOM 3568 O ALA C 127 47.271 0.663 -31.720 1.00 0.00 O ATOM 3569 CB ALA C 127 44.512 1.542 -31.342 1.00 0.00 C ATOM 0 H ALA C 127 44.372 3.174 -33.246 1.00 0.00 H new ATOM 0 HA ALA C 127 46.062 2.967 -30.883 1.00 0.00 H new ATOM 0 HB1 ALA C 127 44.881 0.782 -30.654 1.00 0.00 H new ATOM 0 HB2 ALA C 127 43.741 2.134 -30.849 1.00 0.00 H new ATOM 0 HB3 ALA C 127 44.091 1.059 -32.224 1.00 0.00 H new ATOM 3575 N TYR C 128 47.435 2.057 -33.478 1.00 0.00 N ATOM 3576 CA TYR C 128 48.561 1.389 -34.149 1.00 0.00 C ATOM 3577 C TYR C 128 49.851 2.229 -34.195 1.00 0.00 C ATOM 3578 O TYR C 128 50.938 1.654 -34.093 1.00 0.00 O ATOM 3579 CB TYR C 128 48.115 1.032 -35.570 1.00 0.00 C ATOM 3580 CG TYR C 128 49.015 0.077 -36.329 1.00 0.00 C ATOM 3581 CD1 TYR C 128 49.072 -1.274 -35.948 1.00 0.00 C ATOM 3582 CD2 TYR C 128 49.752 0.522 -37.443 1.00 0.00 C ATOM 3583 CE1 TYR C 128 49.814 -2.199 -36.707 1.00 0.00 C ATOM 3584 CE2 TYR C 128 50.527 -0.389 -38.187 1.00 0.00 C ATOM 3585 CZ TYR C 128 50.556 -1.753 -37.827 1.00 0.00 C ATOM 3586 OH TYR C 128 51.276 -2.625 -38.583 1.00 0.00 O ATOM 0 H TYR C 128 47.111 2.883 -33.982 1.00 0.00 H new ATOM 0 HA TYR C 128 48.814 0.502 -33.568 1.00 0.00 H new ATOM 0 HB2 TYR C 128 47.118 0.596 -35.518 1.00 0.00 H new ATOM 0 HB3 TYR C 128 48.030 1.954 -36.145 1.00 0.00 H new ATOM 0 HD1 TYR C 128 48.543 -1.605 -35.067 1.00 0.00 H new ATOM 0 HD2 TYR C 128 49.723 1.563 -37.728 1.00 0.00 H new ATOM 0 HE1 TYR C 128 49.817 -3.244 -36.436 1.00 0.00 H new ATOM 0 HE2 TYR C 128 51.100 -0.043 -39.034 1.00 0.00 H new ATOM 0 HH TYR C 128 51.719 -2.139 -39.310 1.00 0.00 H new ATOM 3596 N CYS C 129 49.752 3.562 -34.336 1.00 0.00 N ATOM 3597 CA CYS C 129 50.907 4.475 -34.401 1.00 0.00 C ATOM 3598 C CYS C 129 50.871 5.682 -33.426 1.00 0.00 C ATOM 3599 O CYS C 129 51.857 6.421 -33.331 1.00 0.00 O ATOM 3600 CB CYS C 129 51.104 4.913 -35.862 1.00 0.00 C ATOM 3601 SG CYS C 129 50.172 6.421 -36.220 1.00 0.00 S ATOM 0 H CYS C 129 48.855 4.042 -34.409 1.00 0.00 H new ATOM 0 HA CYS C 129 51.771 3.911 -34.048 1.00 0.00 H new ATOM 0 HB2 CYS C 129 52.163 5.082 -36.055 1.00 0.00 H new ATOM 0 HB3 CYS C 129 50.782 4.115 -36.531 1.00 0.00 H new ATOM 0 HG CYS C 129 50.362 6.764 -37.459 1.00 0.00 H new ATOM 3606 N LYS C 130 49.756 5.870 -32.698 1.00 0.00 N ATOM 3607 CA LYS C 130 49.478 6.925 -31.698 1.00 0.00 C ATOM 3608 C LYS C 130 49.101 8.305 -32.267 1.00 0.00 C ATOM 3609 O LYS C 130 48.739 9.188 -31.484 1.00 0.00 O ATOM 3610 CB LYS C 130 50.587 7.039 -30.625 1.00 0.00 C ATOM 3611 CG LYS C 130 50.998 5.692 -30.004 1.00 0.00 C ATOM 3612 CD LYS C 130 51.932 5.890 -28.805 1.00 0.00 C ATOM 3613 CE LYS C 130 52.267 4.529 -28.183 1.00 0.00 C ATOM 3614 NZ LYS C 130 53.194 4.670 -27.028 1.00 0.00 N1+ ATOM 0 H LYS C 130 48.960 5.240 -32.799 1.00 0.00 H new ATOM 0 HA LYS C 130 48.569 6.570 -31.213 1.00 0.00 H new ATOM 0 HB2 LYS C 130 51.465 7.504 -31.073 1.00 0.00 H new ATOM 0 HB3 LYS C 130 50.244 7.703 -29.832 1.00 0.00 H new ATOM 0 HG2 LYS C 130 50.108 5.149 -29.687 1.00 0.00 H new ATOM 0 HG3 LYS C 130 51.494 5.079 -30.756 1.00 0.00 H new ATOM 0 HD2 LYS C 130 52.847 6.391 -29.123 1.00 0.00 H new ATOM 0 HD3 LYS C 130 51.457 6.533 -28.064 1.00 0.00 H new ATOM 0 HE2 LYS C 130 51.349 4.041 -27.856 1.00 0.00 H new ATOM 0 HE3 LYS C 130 52.719 3.885 -28.937 1.00 0.00 H new ATOM 0 HZ1 LYS C 130 53.400 3.731 -26.631 1.00 0.00 H new ATOM 0 HZ2 LYS C 130 54.080 5.113 -27.346 1.00 0.00 H new ATOM 0 HZ3 LYS C 130 52.752 5.265 -26.298 1.00 0.00 H new ATOM 3628 N GLU C 131 49.150 8.521 -33.584 1.00 0.00 N ATOM 3629 CA GLU C 131 48.745 9.800 -34.209 1.00 0.00 C ATOM 3630 C GLU C 131 47.236 10.084 -34.042 1.00 0.00 C ATOM 3631 O GLU C 131 46.443 9.170 -33.808 1.00 0.00 O ATOM 3632 CB GLU C 131 49.127 9.833 -35.700 1.00 0.00 C ATOM 3633 CG GLU C 131 50.639 10.041 -35.894 1.00 0.00 C ATOM 3634 CD GLU C 131 51.063 10.125 -37.378 1.00 0.00 C ATOM 3635 OE1 GLU C 131 50.276 10.603 -38.233 1.00 0.00 O ATOM 3636 OE2 GLU C 131 52.229 9.774 -37.694 1.00 0.00 O1- ATOM 0 H GLU C 131 49.470 7.821 -34.253 1.00 0.00 H new ATOM 0 HA GLU C 131 49.289 10.587 -33.686 1.00 0.00 H new ATOM 0 HB2 GLU C 131 48.824 8.900 -36.174 1.00 0.00 H new ATOM 0 HB3 GLU C 131 48.582 10.635 -36.198 1.00 0.00 H new ATOM 0 HG2 GLU C 131 50.940 10.957 -35.386 1.00 0.00 H new ATOM 0 HG3 GLU C 131 51.175 9.221 -35.417 1.00 0.00 H new ATOM 3643 N LYS C 132 46.824 11.354 -34.183 1.00 0.00 N ATOM 3644 CA LYS C 132 45.424 11.802 -34.037 1.00 0.00 C ATOM 3645 C LYS C 132 44.846 12.325 -35.359 1.00 0.00 C ATOM 3646 O LYS C 132 45.562 12.898 -36.184 1.00 0.00 O ATOM 3647 CB LYS C 132 45.352 12.835 -32.896 1.00 0.00 C ATOM 3648 CG LYS C 132 43.916 13.066 -32.396 1.00 0.00 C ATOM 3649 CD LYS C 132 43.882 14.053 -31.221 1.00 0.00 C ATOM 3650 CE LYS C 132 42.478 14.194 -30.617 1.00 0.00 C ATOM 3651 NZ LYS C 132 41.514 14.846 -31.542 1.00 0.00 N1+ ATOM 0 H LYS C 132 47.465 12.115 -34.406 1.00 0.00 H new ATOM 0 HA LYS C 132 44.794 10.952 -33.773 1.00 0.00 H new ATOM 0 HB2 LYS C 132 45.972 12.497 -32.066 1.00 0.00 H new ATOM 0 HB3 LYS C 132 45.769 13.781 -33.241 1.00 0.00 H new ATOM 0 HG2 LYS C 132 43.303 13.448 -33.212 1.00 0.00 H new ATOM 0 HG3 LYS C 132 43.480 12.116 -32.087 1.00 0.00 H new ATOM 0 HD2 LYS C 132 44.575 13.719 -30.449 1.00 0.00 H new ATOM 0 HD3 LYS C 132 44.229 15.029 -31.560 1.00 0.00 H new ATOM 0 HE2 LYS C 132 42.103 13.207 -30.346 1.00 0.00 H new ATOM 0 HE3 LYS C 132 42.540 14.775 -29.697 1.00 0.00 H new ATOM 0 HZ1 LYS C 132 40.584 14.915 -31.082 1.00 0.00 H new ATOM 0 HZ2 LYS C 132 41.853 15.800 -31.781 1.00 0.00 H new ATOM 0 HZ3 LYS C 132 41.430 14.280 -32.411 1.00 0.00 H new ATOM 3665 N GLY C 133 43.546 12.104 -35.554 1.00 0.00 N ATOM 3666 CA GLY C 133 42.762 12.472 -36.740 1.00 0.00 C ATOM 3667 C GLY C 133 42.260 11.262 -37.547 1.00 0.00 C ATOM 3668 O GLY C 133 41.555 11.441 -38.543 1.00 0.00 O ATOM 0 H GLY C 133 42.976 11.636 -34.849 1.00 0.00 H new ATOM 0 HA2 GLY C 133 41.906 13.070 -36.428 1.00 0.00 H new ATOM 0 HA3 GLY C 133 43.372 13.102 -37.387 1.00 0.00 H new ATOM 3672 N HIS C 134 42.629 10.040 -37.144 1.00 0.00 N ATOM 3673 CA HIS C 134 42.277 8.771 -37.796 1.00 0.00 C ATOM 3674 C HIS C 134 42.368 7.574 -36.821 1.00 0.00 C ATOM 3675 O HIS C 134 42.726 7.725 -35.653 1.00 0.00 O ATOM 3676 CB HIS C 134 43.194 8.564 -39.022 1.00 0.00 C ATOM 3677 CG HIS C 134 44.670 8.456 -38.711 1.00 0.00 C ATOM 3678 ND1 HIS C 134 45.598 9.473 -38.790 1.00 0.00 N ATOM 3679 CD2 HIS C 134 45.354 7.321 -38.364 1.00 0.00 C ATOM 3680 CE1 HIS C 134 46.806 8.963 -38.497 1.00 0.00 C ATOM 3681 NE2 HIS C 134 46.706 7.653 -38.220 1.00 0.00 N ATOM 0 H HIS C 134 43.208 9.902 -36.316 1.00 0.00 H new ATOM 0 HA HIS C 134 41.238 8.823 -38.123 1.00 0.00 H new ATOM 0 HB2 HIS C 134 42.881 7.658 -39.541 1.00 0.00 H new ATOM 0 HB3 HIS C 134 43.044 9.394 -39.712 1.00 0.00 H new ATOM 0 HD2 HIS C 134 44.924 6.340 -38.226 1.00 0.00 H new ATOM 0 HE1 HIS C 134 47.727 9.527 -38.486 1.00 0.00 H new ATOM 0 HE2 HIS C 134 47.465 7.024 -37.957 1.00 0.00 H new ATOM 3689 N TRP C 135 42.067 6.373 -37.326 1.00 0.00 N ATOM 3690 CA TRP C 135 42.142 5.074 -36.634 1.00 0.00 C ATOM 3691 C TRP C 135 43.117 4.150 -37.381 1.00 0.00 C ATOM 3692 O TRP C 135 43.434 4.401 -38.546 1.00 0.00 O ATOM 3693 CB TRP C 135 40.761 4.394 -36.648 1.00 0.00 C ATOM 3694 CG TRP C 135 39.720 4.839 -35.670 1.00 0.00 C ATOM 3695 CD1 TRP C 135 39.369 6.114 -35.386 1.00 0.00 C ATOM 3696 CD2 TRP C 135 38.818 3.993 -34.888 1.00 0.00 C ATOM 3697 NE1 TRP C 135 38.308 6.113 -34.501 1.00 0.00 N ATOM 3698 CE2 TRP C 135 37.904 4.835 -34.189 1.00 0.00 C ATOM 3699 CE3 TRP C 135 38.660 2.598 -34.721 1.00 0.00 C ATOM 3700 CZ2 TRP C 135 36.864 4.323 -33.402 1.00 0.00 C ATOM 3701 CZ3 TRP C 135 37.639 2.073 -33.905 1.00 0.00 C ATOM 3702 CH2 TRP C 135 36.736 2.931 -33.253 1.00 0.00 C ATOM 0 H TRP C 135 41.744 6.272 -38.288 1.00 0.00 H new ATOM 0 HA TRP C 135 42.475 5.245 -35.610 1.00 0.00 H new ATOM 0 HB2 TRP C 135 40.345 4.516 -37.648 1.00 0.00 H new ATOM 0 HB3 TRP C 135 40.919 3.326 -36.496 1.00 0.00 H new ATOM 0 HD1 TRP C 135 39.844 6.996 -35.789 1.00 0.00 H new ATOM 0 HE1 TRP C 135 37.877 6.957 -34.125 1.00 0.00 H new ATOM 0 HE3 TRP C 135 39.334 1.923 -35.228 1.00 0.00 H new ATOM 0 HZ2 TRP C 135 36.168 4.990 -32.915 1.00 0.00 H new ATOM 0 HZ3 TRP C 135 37.549 1.004 -33.779 1.00 0.00 H new ATOM 0 HH2 TRP C 135 35.947 2.522 -32.640 1.00 0.00 H new ATOM 3713 N ALA C 136 43.522 3.034 -36.763 1.00 0.00 N ATOM 3714 CA ALA C 136 44.370 2.005 -37.377 1.00 0.00 C ATOM 3715 C ALA C 136 43.859 1.575 -38.772 1.00 0.00 C ATOM 3716 O ALA C 136 44.642 1.401 -39.709 1.00 0.00 O ATOM 3717 CB ALA C 136 44.445 0.820 -36.411 1.00 0.00 C ATOM 0 H ALA C 136 43.263 2.816 -35.801 1.00 0.00 H new ATOM 0 HA ALA C 136 45.366 2.412 -37.548 1.00 0.00 H new ATOM 0 HB1 ALA C 136 45.070 0.038 -36.842 1.00 0.00 H new ATOM 0 HB2 ALA C 136 44.875 1.148 -35.465 1.00 0.00 H new ATOM 0 HB3 ALA C 136 43.443 0.428 -36.237 1.00 0.00 H new ATOM 3723 N LYS C 137 42.524 1.492 -38.909 1.00 0.00 N ATOM 3724 CA LYS C 137 41.757 1.189 -40.134 1.00 0.00 C ATOM 3725 C LYS C 137 42.177 2.023 -41.358 1.00 0.00 C ATOM 3726 O LYS C 137 42.041 1.567 -42.493 1.00 0.00 O ATOM 3727 CB LYS C 137 40.261 1.444 -39.852 1.00 0.00 C ATOM 3728 CG LYS C 137 39.659 0.575 -38.732 1.00 0.00 C ATOM 3729 CD LYS C 137 38.232 1.041 -38.404 1.00 0.00 C ATOM 3730 CE LYS C 137 37.607 0.171 -37.307 1.00 0.00 C ATOM 3731 NZ LYS C 137 36.269 0.682 -36.903 1.00 0.00 N1+ ATOM 0 H LYS C 137 41.907 1.645 -38.111 1.00 0.00 H new ATOM 0 HA LYS C 137 41.959 0.147 -40.382 1.00 0.00 H new ATOM 0 HB2 LYS C 137 40.129 2.494 -39.589 1.00 0.00 H new ATOM 0 HB3 LYS C 137 39.698 1.271 -40.769 1.00 0.00 H new ATOM 0 HG2 LYS C 137 39.646 -0.470 -39.041 1.00 0.00 H new ATOM 0 HG3 LYS C 137 40.283 0.636 -37.840 1.00 0.00 H new ATOM 0 HD2 LYS C 137 38.251 2.082 -38.081 1.00 0.00 H new ATOM 0 HD3 LYS C 137 37.616 0.998 -39.302 1.00 0.00 H new ATOM 0 HE2 LYS C 137 37.514 -0.855 -37.664 1.00 0.00 H new ATOM 0 HE3 LYS C 137 38.266 0.148 -36.439 1.00 0.00 H new ATOM 0 HZ1 LYS C 137 35.601 -0.112 -36.834 1.00 0.00 H new ATOM 0 HZ2 LYS C 137 36.342 1.154 -35.979 1.00 0.00 H new ATOM 0 HZ3 LYS C 137 35.928 1.361 -37.613 1.00 0.00 H new ATOM 3745 N ASP C 138 42.672 3.240 -41.125 1.00 0.00 N ATOM 3746 CA ASP C 138 43.105 4.224 -42.118 1.00 0.00 C ATOM 3747 C ASP C 138 44.519 4.781 -41.833 1.00 0.00 C ATOM 3748 O ASP C 138 44.888 5.840 -42.347 1.00 0.00 O ATOM 3749 CB ASP C 138 42.047 5.338 -42.120 1.00 0.00 C ATOM 3750 CG ASP C 138 42.111 6.270 -43.346 1.00 0.00 C ATOM 3751 OD1 ASP C 138 42.661 5.870 -44.402 1.00 0.00 O1- ATOM 3752 OD2 ASP C 138 41.579 7.403 -43.264 1.00 0.00 O ATOM 0 H ASP C 138 42.789 3.587 -40.173 1.00 0.00 H new ATOM 0 HA ASP C 138 43.185 3.754 -43.098 1.00 0.00 H new ATOM 0 HB2 ASP C 138 41.057 4.883 -42.075 1.00 0.00 H new ATOM 0 HB3 ASP C 138 42.164 5.936 -41.217 1.00 0.00 H new ATOM 3757 N CYS C 139 45.316 4.094 -41.005 1.00 0.00 N ATOM 3758 CA CYS C 139 46.660 4.524 -40.622 1.00 0.00 C ATOM 3759 C CYS C 139 47.612 4.730 -41.830 1.00 0.00 C ATOM 3760 O CYS C 139 47.776 3.813 -42.648 1.00 0.00 O ATOM 3761 CB CYS C 139 47.185 3.488 -39.630 1.00 0.00 C ATOM 3762 SG CYS C 139 48.897 3.848 -39.187 1.00 0.00 S ATOM 0 H CYS C 139 45.038 3.211 -40.578 1.00 0.00 H new ATOM 0 HA CYS C 139 46.615 5.511 -40.162 1.00 0.00 H new ATOM 0 HB2 CYS C 139 46.564 3.486 -38.734 1.00 0.00 H new ATOM 0 HB3 CYS C 139 47.118 2.491 -40.066 1.00 0.00 H new ATOM 0 HG CYS C 139 49.071 3.634 -37.917 1.00 0.00 H new ATOM 3767 N PRO C 140 48.289 5.894 -41.958 1.00 0.00 N ATOM 3768 CA PRO C 140 49.236 6.143 -43.046 1.00 0.00 C ATOM 3769 C PRO C 140 50.528 5.315 -42.906 1.00 0.00 C ATOM 3770 O PRO C 140 51.305 5.213 -43.858 1.00 0.00 O ATOM 3771 CB PRO C 140 49.513 7.650 -42.997 1.00 0.00 C ATOM 3772 CG PRO C 140 49.350 7.990 -41.517 1.00 0.00 C ATOM 3773 CD PRO C 140 48.244 7.041 -41.058 1.00 0.00 C ATOM 0 HA PRO C 140 48.823 5.837 -44.007 1.00 0.00 H new ATOM 0 HB2 PRO C 140 50.515 7.887 -43.356 1.00 0.00 H new ATOM 0 HB3 PRO C 140 48.812 8.208 -43.617 1.00 0.00 H new ATOM 0 HG2 PRO C 140 50.275 7.828 -40.963 1.00 0.00 H new ATOM 0 HG3 PRO C 140 49.070 9.034 -41.372 1.00 0.00 H new ATOM 0 HD2 PRO C 140 48.402 6.731 -40.025 1.00 0.00 H new ATOM 0 HD3 PRO C 140 47.271 7.530 -41.099 1.00 0.00 H new