USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 115 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: A 26 CYS SG : rot 180:sc= -0.0255 USER MOD Set 1.2: A 29 CYS SG : rot -63:sc= -0.0357 USER MOD Set 1.3: A 39 CYS SG : rot 150:sc= -0.15 USER MOD Single : A 25 GLN : amide:sc= 0.93 K(o=0.93,f=-0.35) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 168:sc= 0.648 (180deg=0.596) USER MOD Single : A 32 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0142) USER MOD Single : A 34 HIS : no HD1:sc= -0.573 K(o=-0.57,f=-1.1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 382 N GLN A 25 41.604 -6.381 -1.468 1.00 0.00 N ATOM 383 CA GLN A 25 40.303 -5.736 -1.225 1.00 0.00 C ATOM 384 C GLN A 25 39.672 -6.211 0.104 1.00 0.00 C ATOM 385 O GLN A 25 39.940 -7.321 0.567 1.00 0.00 O ATOM 386 CB GLN A 25 39.407 -6.065 -2.433 1.00 0.00 C ATOM 387 CG GLN A 25 38.070 -5.316 -2.497 1.00 0.00 C ATOM 388 CD GLN A 25 37.263 -5.662 -3.751 1.00 0.00 C ATOM 389 OE1 GLN A 25 37.378 -6.727 -4.341 1.00 0.00 O ATOM 390 NE2 GLN A 25 36.412 -4.772 -4.212 1.00 0.00 N ATOM 0 HA GLN A 25 40.423 -4.657 -1.124 1.00 0.00 H new ATOM 0 HB2 GLN A 25 39.965 -5.851 -3.344 1.00 0.00 H new ATOM 0 HB3 GLN A 25 39.202 -7.136 -2.428 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.480 -5.556 -1.612 1.00 0.00 H new ATOM 0 HG3 GLN A 25 38.257 -4.242 -2.474 1.00 0.00 H new ATOM 0 HE21 GLN A 25 36.301 -3.877 -3.735 1.00 0.00 H new ATOM 0 HE22 GLN A 25 35.863 -4.976 -5.047 1.00 0.00 H new ATOM 399 N CYS A 26 38.828 -5.391 0.731 1.00 0.00 N ATOM 400 CA CYS A 26 38.146 -5.693 1.990 1.00 0.00 C ATOM 401 C CYS A 26 36.854 -6.507 1.790 1.00 0.00 C ATOM 402 O CYS A 26 35.953 -6.069 1.075 1.00 0.00 O ATOM 403 CB CYS A 26 37.834 -4.350 2.653 1.00 0.00 C ATOM 404 SG CYS A 26 36.864 -4.626 4.155 1.00 0.00 S ATOM 0 H CYS A 26 38.593 -4.469 0.365 1.00 0.00 H new ATOM 0 HA CYS A 26 38.791 -6.314 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 26 38.760 -3.829 2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 26 37.282 -3.712 1.963 1.00 0.00 H new ATOM 0 HG CYS A 26 36.601 -3.484 4.718 1.00 0.00 H new ATOM 409 N ALA A 27 36.706 -7.662 2.451 1.00 0.00 N ATOM 410 CA ALA A 27 35.454 -8.419 2.355 1.00 0.00 C ATOM 411 C ALA A 27 34.238 -7.659 2.933 1.00 0.00 C ATOM 412 O ALA A 27 33.128 -7.808 2.419 1.00 0.00 O ATOM 413 CB ALA A 27 35.623 -9.766 3.063 1.00 0.00 C ATOM 0 H ALA A 27 37.420 -8.084 3.045 1.00 0.00 H new ATOM 0 HA ALA A 27 35.245 -8.569 1.296 1.00 0.00 H new ATOM 0 HB1 ALA A 27 34.694 -10.332 2.994 1.00 0.00 H new ATOM 0 HB2 ALA A 27 36.427 -10.328 2.588 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.868 -9.598 4.112 1.00 0.00 H new ATOM 419 N TYR A 28 34.437 -6.851 3.982 1.00 0.00 N ATOM 420 CA TYR A 28 33.374 -6.132 4.691 1.00 0.00 C ATOM 421 C TYR A 28 32.812 -4.893 3.972 1.00 0.00 C ATOM 422 O TYR A 28 31.594 -4.707 3.971 1.00 0.00 O ATOM 423 CB TYR A 28 33.881 -5.743 6.087 1.00 0.00 C ATOM 424 CG TYR A 28 32.781 -5.250 7.003 1.00 0.00 C ATOM 425 CD1 TYR A 28 31.825 -6.170 7.467 1.00 0.00 C ATOM 426 CD2 TYR A 28 32.686 -3.891 7.363 1.00 0.00 C ATOM 427 CE1 TYR A 28 30.765 -5.740 8.279 1.00 0.00 C ATOM 428 CE2 TYR A 28 31.619 -3.453 8.172 1.00 0.00 C ATOM 429 CZ TYR A 28 30.648 -4.377 8.624 1.00 0.00 C ATOM 430 OH TYR A 28 29.598 -3.941 9.371 1.00 0.00 O ATOM 0 H TYR A 28 35.364 -6.676 4.370 1.00 0.00 H new ATOM 0 HA TYR A 28 32.533 -6.824 4.742 1.00 0.00 H new ATOM 0 HB2 TYR A 28 34.367 -6.605 6.544 1.00 0.00 H new ATOM 0 HB3 TYR A 28 34.639 -4.966 5.988 1.00 0.00 H new ATOM 0 HD1 TYR A 28 31.907 -7.213 7.197 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.429 -3.187 7.020 1.00 0.00 H new ATOM 0 HE1 TYR A 28 30.038 -6.453 8.640 1.00 0.00 H new ATOM 0 HE2 TYR A 28 31.542 -2.411 8.447 1.00 0.00 H new ATOM 0 HH TYR A 28 29.678 -2.975 9.515 1.00 0.00 H new ATOM 440 N CYS A 29 33.657 -4.046 3.365 1.00 0.00 N ATOM 441 CA CYS A 29 33.223 -2.810 2.692 1.00 0.00 C ATOM 442 C CYS A 29 33.603 -2.721 1.196 1.00 0.00 C ATOM 443 O CYS A 29 33.113 -1.838 0.483 1.00 0.00 O ATOM 444 CB CYS A 29 33.714 -1.602 3.504 1.00 0.00 C ATOM 445 SG CYS A 29 35.382 -1.125 3.001 1.00 0.00 S ATOM 0 H CYS A 29 34.665 -4.199 3.326 1.00 0.00 H new ATOM 0 HA CYS A 29 32.133 -2.816 2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 29 33.033 -0.763 3.363 1.00 0.00 H new ATOM 0 HB3 CYS A 29 33.705 -1.845 4.567 1.00 0.00 H new ATOM 0 HG CYS A 29 36.205 -2.100 3.249 1.00 0.00 H new ATOM 450 N LYS A 30 34.435 -3.655 0.710 1.00 0.00 N ATOM 451 CA LYS A 30 34.888 -3.782 -0.685 1.00 0.00 C ATOM 452 C LYS A 30 35.775 -2.645 -1.213 1.00 0.00 C ATOM 453 O LYS A 30 36.055 -2.588 -2.412 1.00 0.00 O ATOM 454 CB LYS A 30 33.740 -4.315 -1.572 1.00 0.00 C ATOM 455 CG LYS A 30 33.394 -5.753 -1.119 1.00 0.00 C ATOM 456 CD LYS A 30 32.176 -6.364 -1.822 1.00 0.00 C ATOM 457 CE LYS A 30 32.006 -7.848 -1.451 1.00 0.00 C ATOM 458 NZ LYS A 30 31.653 -8.074 -0.023 1.00 0.00 N1+ ATOM 0 H LYS A 30 34.831 -4.379 1.309 1.00 0.00 H new ATOM 0 HA LYS A 30 35.651 -4.559 -0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 30 32.865 -3.670 -1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 30 34.038 -4.310 -2.620 1.00 0.00 H new ATOM 0 HG2 LYS A 30 34.258 -6.394 -1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 30 33.213 -5.748 -0.044 1.00 0.00 H new ATOM 0 HD2 LYS A 30 31.278 -5.812 -1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 30 32.289 -6.267 -2.902 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.230 -8.284 -2.081 1.00 0.00 H new ATOM 0 HE3 LYS A 30 32.932 -8.377 -1.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 31.357 -9.062 0.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 32.481 -7.877 0.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 30.873 -7.440 0.246 1.00 0.00 H new ATOM 472 N GLU A 31 36.313 -1.810 -0.320 1.00 0.00 N ATOM 473 CA GLU A 31 37.374 -0.839 -0.646 1.00 0.00 C ATOM 474 C GLU A 31 38.707 -1.603 -0.830 1.00 0.00 C ATOM 475 O GLU A 31 38.813 -2.778 -0.464 1.00 0.00 O ATOM 476 CB GLU A 31 37.522 0.200 0.481 1.00 0.00 C ATOM 477 CG GLU A 31 36.386 1.235 0.508 1.00 0.00 C ATOM 478 CD GLU A 31 36.456 2.192 -0.699 1.00 0.00 C ATOM 479 OE1 GLU A 31 37.256 3.158 -0.666 1.00 0.00 O1- ATOM 480 OE2 GLU A 31 35.716 1.987 -1.691 1.00 0.00 O ATOM 0 H GLU A 31 36.026 -1.785 0.658 1.00 0.00 H new ATOM 0 HA GLU A 31 37.112 -0.313 -1.564 1.00 0.00 H new ATOM 0 HB2 GLU A 31 37.556 -0.317 1.440 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.474 0.719 0.365 1.00 0.00 H new ATOM 0 HG2 GLU A 31 35.425 0.720 0.509 1.00 0.00 H new ATOM 0 HG3 GLU A 31 36.440 1.811 1.432 1.00 0.00 H new ATOM 487 N LYS A 32 39.745 -0.956 -1.379 1.00 0.00 N ATOM 488 CA LYS A 32 41.057 -1.585 -1.638 1.00 0.00 C ATOM 489 C LYS A 32 42.196 -1.046 -0.766 1.00 0.00 C ATOM 490 O LYS A 32 42.103 0.034 -0.180 1.00 0.00 O ATOM 491 CB LYS A 32 41.386 -1.497 -3.140 1.00 0.00 C ATOM 492 CG LYS A 32 40.548 -2.508 -3.946 1.00 0.00 C ATOM 493 CD LYS A 32 40.956 -2.626 -5.426 1.00 0.00 C ATOM 494 CE LYS A 32 42.455 -2.876 -5.656 1.00 0.00 C ATOM 495 NZ LYS A 32 42.958 -4.053 -4.907 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.702 0.024 -1.659 1.00 0.00 H new ATOM 0 HA LYS A 32 40.970 -2.632 -1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 32 41.191 -0.487 -3.501 1.00 0.00 H new ATOM 0 HB3 LYS A 32 42.447 -1.692 -3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.633 -3.489 -3.478 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.499 -2.219 -3.892 1.00 0.00 H new ATOM 0 HD2 LYS A 32 40.391 -3.439 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 32 40.670 -1.710 -5.943 1.00 0.00 H new ATOM 0 HE2 LYS A 32 42.636 -3.023 -6.721 1.00 0.00 H new ATOM 0 HE3 LYS A 32 43.017 -1.992 -5.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 43.956 -4.218 -5.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 42.874 -3.876 -3.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 42.397 -4.891 -5.160 1.00 0.00 H new ATOM 509 N GLY A 33 43.272 -1.833 -0.683 1.00 0.00 N ATOM 510 CA GLY A 33 44.486 -1.537 0.093 1.00 0.00 C ATOM 511 C GLY A 33 44.510 -2.147 1.503 1.00 0.00 C ATOM 512 O GLY A 33 45.507 -2.001 2.215 1.00 0.00 O ATOM 0 H GLY A 33 43.327 -2.727 -1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 33 45.352 -1.900 -0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 33 44.592 -0.456 0.178 1.00 0.00 H new ATOM 516 N HIS A 34 43.435 -2.828 1.915 1.00 0.00 N ATOM 517 CA HIS A 34 43.277 -3.478 3.221 1.00 0.00 C ATOM 518 C HIS A 34 42.292 -4.664 3.150 1.00 0.00 C ATOM 519 O HIS A 34 41.655 -4.895 2.122 1.00 0.00 O ATOM 520 CB HIS A 34 42.817 -2.434 4.261 1.00 0.00 C ATOM 521 CG HIS A 34 41.445 -1.845 4.022 1.00 0.00 C ATOM 522 ND1 HIS A 34 41.155 -0.702 3.305 1.00 0.00 N ATOM 523 CD2 HIS A 34 40.261 -2.293 4.547 1.00 0.00 C ATOM 524 CE1 HIS A 34 39.835 -0.468 3.404 1.00 0.00 C ATOM 525 NE2 HIS A 34 39.245 -1.419 4.146 1.00 0.00 N ATOM 0 H HIS A 34 42.615 -2.946 1.321 1.00 0.00 H new ATOM 0 HA HIS A 34 44.241 -3.886 3.526 1.00 0.00 H new ATOM 0 HB2 HIS A 34 42.828 -2.898 5.247 1.00 0.00 H new ATOM 0 HB3 HIS A 34 43.544 -1.622 4.283 1.00 0.00 H new ATOM 0 HD2 HIS A 34 40.134 -3.170 5.164 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.321 0.367 2.951 1.00 0.00 H new ATOM 0 HE2 HIS A 34 38.253 -1.490 4.372 1.00 0.00 H new ATOM 533 N TRP A 35 42.152 -5.394 4.260 1.00 0.00 N ATOM 534 CA TRP A 35 41.225 -6.521 4.456 1.00 0.00 C ATOM 535 C TRP A 35 40.226 -6.177 5.573 1.00 0.00 C ATOM 536 O TRP A 35 40.482 -5.281 6.380 1.00 0.00 O ATOM 537 CB TRP A 35 42.007 -7.795 4.822 1.00 0.00 C ATOM 538 CG TRP A 35 42.598 -8.585 3.692 1.00 0.00 C ATOM 539 CD1 TRP A 35 43.253 -8.086 2.619 1.00 0.00 C ATOM 540 CD2 TRP A 35 42.610 -10.040 3.522 1.00 0.00 C ATOM 541 NE1 TRP A 35 43.664 -9.121 1.803 1.00 0.00 N ATOM 542 CE2 TRP A 35 43.298 -10.346 2.310 1.00 0.00 C ATOM 543 CE3 TRP A 35 42.117 -11.133 4.270 1.00 0.00 C ATOM 544 CZ2 TRP A 35 43.492 -11.660 1.864 1.00 0.00 C ATOM 545 CZ3 TRP A 35 42.297 -12.459 3.827 1.00 0.00 C ATOM 546 CH2 TRP A 35 42.983 -12.724 2.628 1.00 0.00 C ATOM 0 H TRP A 35 42.711 -5.208 5.093 1.00 0.00 H new ATOM 0 HA TRP A 35 40.681 -6.701 3.529 1.00 0.00 H new ATOM 0 HB2 TRP A 35 42.816 -7.513 5.496 1.00 0.00 H new ATOM 0 HB3 TRP A 35 41.340 -8.452 5.381 1.00 0.00 H new ATOM 0 HD1 TRP A 35 43.428 -7.037 2.429 1.00 0.00 H new ATOM 0 HE1 TRP A 35 44.177 -8.993 0.931 1.00 0.00 H new ATOM 0 HE3 TRP A 35 41.594 -10.949 5.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.026 -11.853 0.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 41.905 -13.278 4.413 1.00 0.00 H new ATOM 0 HH2 TRP A 35 43.118 -13.743 2.295 1.00 0.00 H new ATOM 557 N ALA A 36 39.112 -6.909 5.669 1.00 0.00 N ATOM 558 CA ALA A 36 38.071 -6.691 6.683 1.00 0.00 C ATOM 559 C ALA A 36 38.604 -6.612 8.123 1.00 0.00 C ATOM 560 O ALA A 36 38.160 -5.783 8.917 1.00 0.00 O ATOM 561 CB ALA A 36 37.027 -7.801 6.544 1.00 0.00 C ATOM 0 H ALA A 36 38.903 -7.681 5.036 1.00 0.00 H new ATOM 0 HA ALA A 36 37.628 -5.713 6.498 1.00 0.00 H new ATOM 0 HB1 ALA A 36 36.243 -7.659 7.288 1.00 0.00 H new ATOM 0 HB2 ALA A 36 36.590 -7.767 5.546 1.00 0.00 H new ATOM 0 HB3 ALA A 36 37.503 -8.769 6.699 1.00 0.00 H new ATOM 567 N LYS A 37 39.602 -7.448 8.437 1.00 0.00 N ATOM 568 CA LYS A 37 40.288 -7.547 9.737 1.00 0.00 C ATOM 569 C LYS A 37 40.983 -6.233 10.156 1.00 0.00 C ATOM 570 O LYS A 37 41.350 -6.075 11.318 1.00 0.00 O ATOM 571 CB LYS A 37 41.273 -8.738 9.701 1.00 0.00 C ATOM 572 CG LYS A 37 40.631 -10.148 9.688 1.00 0.00 C ATOM 573 CD LYS A 37 39.776 -10.482 8.451 1.00 0.00 C ATOM 574 CE LYS A 37 39.311 -11.943 8.425 1.00 0.00 C ATOM 575 NZ LYS A 37 38.369 -12.168 7.298 1.00 0.00 N1+ ATOM 0 H LYS A 37 39.974 -8.110 7.756 1.00 0.00 H new ATOM 0 HA LYS A 37 39.536 -7.726 10.505 1.00 0.00 H new ATOM 0 HB2 LYS A 37 41.901 -8.638 8.816 1.00 0.00 H new ATOM 0 HB3 LYS A 37 41.930 -8.667 10.568 1.00 0.00 H new ATOM 0 HG2 LYS A 37 41.426 -10.890 9.768 1.00 0.00 H new ATOM 0 HG3 LYS A 37 40.008 -10.251 10.576 1.00 0.00 H new ATOM 0 HD2 LYS A 37 38.904 -9.828 8.431 1.00 0.00 H new ATOM 0 HD3 LYS A 37 40.352 -10.273 7.550 1.00 0.00 H new ATOM 0 HE2 LYS A 37 40.172 -12.603 8.325 1.00 0.00 H new ATOM 0 HE3 LYS A 37 38.826 -12.193 9.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 38.063 -13.162 7.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 37.539 -11.551 7.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 38.844 -11.948 6.399 1.00 0.00 H new ATOM 589 N ASP A 38 41.141 -5.293 9.224 1.00 0.00 N ATOM 590 CA ASP A 38 41.755 -3.974 9.375 1.00 0.00 C ATOM 591 C ASP A 38 40.871 -2.834 8.804 1.00 0.00 C ATOM 592 O ASP A 38 41.353 -1.715 8.612 1.00 0.00 O ATOM 593 CB ASP A 38 43.111 -4.050 8.656 1.00 0.00 C ATOM 594 CG ASP A 38 44.087 -2.927 9.055 1.00 0.00 C ATOM 595 OD1 ASP A 38 44.279 -2.687 10.271 1.00 0.00 O ATOM 596 OD2 ASP A 38 44.718 -2.325 8.153 1.00 0.00 O1- ATOM 0 H ASP A 38 40.817 -5.446 8.269 1.00 0.00 H new ATOM 0 HA ASP A 38 41.875 -3.731 10.431 1.00 0.00 H new ATOM 0 HB2 ASP A 38 43.573 -5.014 8.871 1.00 0.00 H new ATOM 0 HB3 ASP A 38 42.944 -4.009 7.580 1.00 0.00 H new ATOM 601 N CYS A 39 39.588 -3.106 8.506 1.00 0.00 N ATOM 602 CA CYS A 39 38.649 -2.147 7.911 1.00 0.00 C ATOM 603 C CYS A 39 38.539 -0.817 8.705 1.00 0.00 C ATOM 604 O CYS A 39 38.309 -0.848 9.922 1.00 0.00 O ATOM 605 CB CYS A 39 37.306 -2.866 7.749 1.00 0.00 C ATOM 606 SG CYS A 39 36.086 -1.764 6.993 1.00 0.00 S ATOM 0 H CYS A 39 39.169 -4.020 8.677 1.00 0.00 H new ATOM 0 HA CYS A 39 39.019 -1.827 6.937 1.00 0.00 H new ATOM 0 HB2 CYS A 39 37.435 -3.755 7.131 1.00 0.00 H new ATOM 0 HB3 CYS A 39 36.947 -3.203 8.722 1.00 0.00 H new ATOM 0 HG CYS A 39 35.239 -2.465 6.299 1.00 0.00 H new ATOM 611 N PRO A 40 38.667 0.364 8.055 1.00 0.00 N ATOM 612 CA PRO A 40 38.620 1.660 8.734 1.00 0.00 C ATOM 613 C PRO A 40 37.247 1.981 9.344 1.00 0.00 C ATOM 614 O PRO A 40 37.168 2.819 10.247 1.00 0.00 O ATOM 615 CB PRO A 40 39.054 2.697 7.693 1.00 0.00 C ATOM 616 CG PRO A 40 38.661 2.059 6.366 1.00 0.00 C ATOM 617 CD PRO A 40 38.851 0.567 6.625 1.00 0.00 C ATOM 0 HA PRO A 40 39.288 1.659 9.596 1.00 0.00 H new ATOM 0 HB2 PRO A 40 38.550 3.652 7.844 1.00 0.00 H new ATOM 0 HB3 PRO A 40 40.125 2.891 7.743 1.00 0.00 H new ATOM 0 HG2 PRO A 40 37.631 2.293 6.097 1.00 0.00 H new ATOM 0 HG3 PRO A 40 39.292 2.409 5.549 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.131 -0.020 6.055 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.844 0.243 6.313 1.00 0.00 H new