USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 Single : A 21 SER OG : rot 59:sc= 0.513 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0266 USER MOD Single : A 25 SER OG : rot 132:sc= -0.833 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0157 K(o=-0.016,f=-1.4!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.423 X(o=-0.42,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 2.345 0.297 8.663 1.00 63.13 N ATOM 334 CA GLU A 20 1.109 0.010 9.381 1.00 2.32 C ATOM 335 C GLU A 20 1.388 -0.811 10.637 1.00 53.20 C ATOM 336 O GLU A 20 2.409 -1.491 10.733 1.00 61.22 O ATOM 337 CB GLU A 20 0.129 -0.738 8.476 1.00 71.51 C ATOM 338 CG GLU A 20 -1.330 -0.498 8.828 1.00 64.22 C ATOM 339 CD GLU A 20 -1.822 0.863 8.377 1.00 2.40 C ATOM 340 OE1 GLU A 20 -1.464 1.868 9.027 1.00 21.01 O ATOM 341 OE2 GLU A 20 -2.565 0.925 7.375 1.00 25.42 O ATOM 0 HA GLU A 20 0.663 0.959 9.680 1.00 2.32 H new ATOM 0 HB2 GLU A 20 0.299 -0.436 7.443 1.00 71.51 H new ATOM 0 HB3 GLU A 20 0.337 -1.806 8.534 1.00 71.51 H new ATOM 0 HG2 GLU A 20 -1.943 -1.273 8.368 1.00 64.22 H new ATOM 0 HG3 GLU A 20 -1.459 -0.588 9.907 1.00 64.22 H new ATOM 348 N SER A 21 0.472 -0.741 11.598 1.00 52.03 N ATOM 349 CA SER A 21 0.620 -1.474 12.850 1.00 51.23 C ATOM 350 C SER A 21 -0.680 -1.454 13.648 1.00 10.40 C ATOM 351 O SER A 21 -0.779 -0.833 14.707 1.00 63.12 O ATOM 352 CB SER A 21 1.754 -0.875 13.684 1.00 33.25 C ATOM 353 OG SER A 21 1.490 0.479 14.007 1.00 54.34 O ATOM 0 H SER A 21 -0.380 -0.184 11.533 1.00 52.03 H new ATOM 0 HA SER A 21 0.862 -2.509 12.611 1.00 51.23 H new ATOM 0 HB2 SER A 21 1.880 -1.453 14.600 1.00 33.25 H new ATOM 0 HB3 SER A 21 2.691 -0.944 13.132 1.00 33.25 H new ATOM 0 HG SER A 21 0.650 0.538 14.509 1.00 54.34 H new ATOM 359 N PRO A 22 -1.703 -2.149 13.129 1.00 1.20 N ATOM 360 CA PRO A 22 -3.016 -2.228 13.776 1.00 2.43 C ATOM 361 C PRO A 22 -2.981 -3.049 15.060 1.00 23.43 C ATOM 362 O PRO A 22 -2.089 -3.876 15.256 1.00 32.51 O ATOM 363 CB PRO A 22 -3.889 -2.916 12.725 1.00 71.15 C ATOM 364 CG PRO A 22 -2.934 -3.705 11.896 1.00 11.54 C ATOM 365 CD PRO A 22 -1.656 -2.912 11.871 1.00 74.14 C ATOM 0 HA PRO A 22 -3.382 -1.246 14.077 1.00 2.43 H new ATOM 0 HB2 PRO A 22 -4.635 -3.560 13.190 1.00 71.15 H new ATOM 0 HB3 PRO A 22 -4.429 -2.187 12.121 1.00 71.15 H new ATOM 0 HG2 PRO A 22 -2.771 -4.694 12.323 1.00 11.54 H new ATOM 0 HG3 PRO A 22 -3.322 -3.853 10.888 1.00 11.54 H new ATOM 0 HD2 PRO A 22 -0.781 -3.561 11.827 1.00 74.14 H new ATOM 0 HD3 PRO A 22 -1.608 -2.254 11.003 1.00 74.14 H new ATOM 373 N LEU A 23 -3.955 -2.817 15.932 1.00 35.35 N ATOM 374 CA LEU A 23 -4.037 -3.537 17.199 1.00 64.02 C ATOM 375 C LEU A 23 -5.128 -4.602 17.151 1.00 3.20 C ATOM 376 O LEU A 23 -4.855 -5.792 17.311 1.00 13.40 O ATOM 377 CB LEU A 23 -4.309 -2.562 18.346 1.00 73.24 C ATOM 378 CG LEU A 23 -3.078 -1.935 19.000 1.00 11.05 C ATOM 379 CD1 LEU A 23 -2.162 -3.014 19.557 1.00 44.52 C ATOM 380 CD2 LEU A 23 -2.332 -1.060 18.004 1.00 5.12 C ATOM 0 H LEU A 23 -4.700 -2.136 15.786 1.00 35.35 H new ATOM 0 HA LEU A 23 -3.081 -4.031 17.370 1.00 64.02 H new ATOM 0 HB2 LEU A 23 -4.945 -1.760 17.971 1.00 73.24 H new ATOM 0 HB3 LEU A 23 -4.877 -3.086 19.115 1.00 73.24 H new ATOM 0 HG LEU A 23 -3.409 -1.307 19.827 1.00 11.05 H new ATOM 0 HD11 LEU A 23 -1.291 -2.549 20.019 1.00 44.52 H new ATOM 0 HD12 LEU A 23 -2.700 -3.598 20.304 1.00 44.52 H new ATOM 0 HD13 LEU A 23 -1.838 -3.669 18.748 1.00 44.52 H new ATOM 0 HD21 LEU A 23 -1.459 -0.622 18.487 1.00 5.12 H new ATOM 0 HD22 LEU A 23 -2.012 -1.665 17.156 1.00 5.12 H new ATOM 0 HD23 LEU A 23 -2.990 -0.265 17.654 1.00 5.12 H new ATOM 392 N SER A 24 -6.363 -4.166 16.928 1.00 54.02 N ATOM 393 CA SER A 24 -7.496 -5.082 16.860 1.00 13.52 C ATOM 394 C SER A 24 -7.748 -5.530 15.424 1.00 44.23 C ATOM 395 O SER A 24 -8.893 -5.617 14.980 1.00 5.51 O ATOM 396 CB SER A 24 -8.752 -4.415 17.426 1.00 71.15 C ATOM 397 OG SER A 24 -8.889 -3.091 16.941 1.00 43.52 O ATOM 0 H SER A 24 -6.605 -3.185 16.791 1.00 54.02 H new ATOM 0 HA SER A 24 -7.257 -5.961 17.459 1.00 13.52 H new ATOM 0 HB2 SER A 24 -9.632 -4.998 17.153 1.00 71.15 H new ATOM 0 HB3 SER A 24 -8.702 -4.403 18.515 1.00 71.15 H new ATOM 0 HG SER A 24 -9.700 -2.688 17.316 1.00 43.52 H new ATOM 403 N SER A 25 -6.668 -5.814 14.702 1.00 52.43 N ATOM 404 CA SER A 25 -6.770 -6.249 13.314 1.00 61.51 C ATOM 405 C SER A 25 -7.039 -7.749 13.234 1.00 71.12 C ATOM 406 O SER A 25 -7.814 -8.208 12.395 1.00 54.35 O ATOM 407 CB SER A 25 -5.486 -5.909 12.555 1.00 62.10 C ATOM 408 OG SER A 25 -4.363 -5.928 13.419 1.00 64.43 O ATOM 0 H SER A 25 -5.713 -5.751 15.055 1.00 52.43 H new ATOM 0 HA SER A 25 -7.606 -5.722 12.854 1.00 61.51 H new ATOM 0 HB2 SER A 25 -5.338 -6.624 11.746 1.00 62.10 H new ATOM 0 HB3 SER A 25 -5.580 -4.924 12.097 1.00 62.10 H new ATOM 0 HG SER A 25 -3.642 -6.449 13.007 1.00 64.43 H new ATOM 414 N ASP A 26 -6.393 -8.507 14.113 1.00 72.33 N ATOM 415 CA ASP A 26 -6.563 -9.955 14.143 1.00 25.45 C ATOM 416 C ASP A 26 -8.025 -10.327 14.365 1.00 14.21 C ATOM 417 O ASP A 26 -8.455 -11.429 14.025 1.00 4.12 O ATOM 418 CB ASP A 26 -5.695 -10.568 15.244 1.00 34.42 C ATOM 419 CG ASP A 26 -4.215 -10.482 14.930 1.00 3.44 C ATOM 420 OD1 ASP A 26 -3.698 -11.393 14.250 1.00 5.33 O ATOM 421 OD2 ASP A 26 -3.573 -9.502 15.364 1.00 32.23 O ATOM 0 H ASP A 26 -5.747 -8.143 14.814 1.00 72.33 H new ATOM 0 HA ASP A 26 -6.249 -10.353 13.178 1.00 25.45 H new ATOM 0 HB2 ASP A 26 -5.894 -10.057 16.186 1.00 34.42 H new ATOM 0 HB3 ASP A 26 -5.974 -11.613 15.383 1.00 34.42 H new ATOM 426 N ALA A 27 -8.786 -9.400 14.938 1.00 3.34 N ATOM 427 CA ALA A 27 -10.200 -9.629 15.205 1.00 73.34 C ATOM 428 C ALA A 27 -10.949 -9.986 13.925 1.00 50.41 C ATOM 429 O ALA A 27 -11.949 -10.703 13.959 1.00 32.12 O ATOM 430 CB ALA A 27 -10.820 -8.403 15.857 1.00 14.41 C ATOM 0 H ALA A 27 -8.446 -8.483 15.226 1.00 3.34 H new ATOM 0 HA ALA A 27 -10.283 -10.472 15.891 1.00 73.34 H new ATOM 0 HB1 ALA A 27 -11.876 -8.589 16.051 1.00 14.41 H new ATOM 0 HB2 ALA A 27 -10.310 -8.194 16.797 1.00 14.41 H new ATOM 0 HB3 ALA A 27 -10.718 -7.546 15.191 1.00 14.41 H new ATOM 436 N ILE A 28 -10.459 -9.480 12.798 1.00 14.51 N ATOM 437 CA ILE A 28 -11.083 -9.745 11.508 1.00 63.44 C ATOM 438 C ILE A 28 -11.269 -11.242 11.285 1.00 61.41 C ATOM 439 O ILE A 28 -12.229 -11.671 10.644 1.00 22.11 O ATOM 440 CB ILE A 28 -10.249 -9.165 10.350 1.00 73.23 C ATOM 441 CG1 ILE A 28 -10.071 -7.656 10.527 1.00 53.13 C ATOM 442 CG2 ILE A 28 -10.911 -9.473 9.015 1.00 71.02 C ATOM 443 CD1 ILE A 28 -8.943 -7.080 9.701 1.00 41.54 C ATOM 0 H ILE A 28 -9.632 -8.885 12.753 1.00 14.51 H new ATOM 0 HA ILE A 28 -12.058 -9.258 11.523 1.00 63.44 H new ATOM 0 HB ILE A 28 -9.264 -9.632 10.361 1.00 73.23 H new ATOM 0 HG12 ILE A 28 -11.001 -7.155 10.258 1.00 53.13 H new ATOM 0 HG13 ILE A 28 -9.886 -7.441 11.580 1.00 53.13 H new ATOM 0 HG21 ILE A 28 -10.310 -9.057 8.206 1.00 71.02 H new ATOM 0 HG22 ILE A 28 -10.991 -10.553 8.889 1.00 71.02 H new ATOM 0 HG23 ILE A 28 -11.907 -9.030 8.992 1.00 71.02 H new ATOM 0 HD11 ILE A 28 -8.875 -6.006 9.876 1.00 41.54 H new ATOM 0 HD12 ILE A 28 -8.004 -7.554 9.986 1.00 41.54 H new ATOM 0 HD13 ILE A 28 -9.136 -7.263 8.644 1.00 41.54 H new ATOM 455 N PHE A 29 -10.345 -12.034 11.820 1.00 51.11 N ATOM 456 CA PHE A 29 -10.407 -13.484 11.681 1.00 73.23 C ATOM 457 C PHE A 29 -11.259 -14.101 12.787 1.00 42.33 C ATOM 458 O PHE A 29 -11.835 -15.175 12.617 1.00 70.42 O ATOM 459 CB PHE A 29 -8.999 -14.082 11.713 1.00 51.34 C ATOM 460 CG PHE A 29 -8.913 -15.447 11.093 1.00 32.43 C ATOM 461 CD1 PHE A 29 -8.512 -15.601 9.776 1.00 21.31 C ATOM 462 CD2 PHE A 29 -9.234 -16.577 11.828 1.00 35.22 C ATOM 463 CE1 PHE A 29 -8.431 -16.857 9.203 1.00 14.42 C ATOM 464 CE2 PHE A 29 -9.155 -17.835 11.261 1.00 55.01 C ATOM 465 CZ PHE A 29 -8.755 -17.975 9.947 1.00 43.25 C ATOM 0 H PHE A 29 -9.544 -11.696 12.354 1.00 51.11 H new ATOM 0 HA PHE A 29 -10.869 -13.712 10.720 1.00 73.23 H new ATOM 0 HB2 PHE A 29 -8.316 -13.411 11.192 1.00 51.34 H new ATOM 0 HB3 PHE A 29 -8.661 -14.140 12.748 1.00 51.34 H new ATOM 0 HD1 PHE A 29 -8.260 -14.730 9.190 1.00 21.31 H new ATOM 0 HD2 PHE A 29 -9.550 -16.474 12.856 1.00 35.22 H new ATOM 0 HE1 PHE A 29 -8.115 -16.964 8.176 1.00 14.42 H new ATOM 0 HE2 PHE A 29 -9.406 -18.708 11.845 1.00 55.01 H new ATOM 0 HZ PHE A 29 -8.695 -18.957 9.501 1.00 43.25 H new ATOM 475 N LYS A 30 -11.333 -13.413 13.921 1.00 40.30 N ATOM 476 CA LYS A 30 -12.114 -13.890 15.056 1.00 4.12 C ATOM 477 C LYS A 30 -13.585 -14.037 14.681 1.00 22.53 C ATOM 478 O LYS A 30 -14.298 -14.865 15.248 1.00 53.31 O ATOM 479 CB LYS A 30 -11.972 -12.929 16.239 1.00 23.30 C ATOM 480 CG LYS A 30 -12.694 -13.395 17.491 1.00 34.21 C ATOM 481 CD LYS A 30 -12.555 -12.390 18.622 1.00 54.21 C ATOM 482 CE LYS A 30 -11.253 -12.583 19.383 1.00 63.32 C ATOM 483 NZ LYS A 30 -10.770 -11.312 19.989 1.00 13.50 N ATOM 0 H LYS A 30 -10.861 -12.523 14.079 1.00 40.30 H new ATOM 0 HA LYS A 30 -11.731 -14.869 15.343 1.00 4.12 H new ATOM 0 HB2 LYS A 30 -10.914 -12.800 16.467 1.00 23.30 H new ATOM 0 HB3 LYS A 30 -12.357 -11.951 15.950 1.00 23.30 H new ATOM 0 HG2 LYS A 30 -13.750 -13.549 17.267 1.00 34.21 H new ATOM 0 HG3 LYS A 30 -12.292 -14.358 17.807 1.00 34.21 H new ATOM 0 HD2 LYS A 30 -12.595 -11.378 18.218 1.00 54.21 H new ATOM 0 HD3 LYS A 30 -13.397 -12.493 19.307 1.00 54.21 H new ATOM 0 HE2 LYS A 30 -11.397 -13.327 20.167 1.00 63.32 H new ATOM 0 HE3 LYS A 30 -10.493 -12.975 18.708 1.00 63.32 H new ATOM 0 HZ1 LYS A 30 -9.880 -11.486 20.499 1.00 13.50 H new ATOM 0 HZ2 LYS A 30 -10.608 -10.610 19.239 1.00 13.50 H new ATOM 0 HZ3 LYS A 30 -11.484 -10.951 20.653 1.00 13.50 H new ATOM 497 N GLN A 31 -14.030 -13.231 13.723 1.00 33.41 N ATOM 498 CA GLN A 31 -15.417 -13.274 13.273 1.00 64.01 C ATOM 499 C GLN A 31 -15.707 -14.572 12.527 1.00 31.32 C ATOM 500 O GLN A 31 -16.831 -15.074 12.549 1.00 22.34 O ATOM 501 CB GLN A 31 -15.719 -12.076 12.372 1.00 54.32 C ATOM 502 CG GLN A 31 -15.646 -10.739 13.092 1.00 45.11 C ATOM 503 CD GLN A 31 -16.847 -10.489 13.982 1.00 4.43 C ATOM 504 OE1 GLN A 31 -17.857 -11.187 13.892 1.00 1.14 O ATOM 505 NE2 GLN A 31 -16.743 -9.488 14.849 1.00 21.13 N ATOM 0 H GLN A 31 -13.452 -12.541 13.244 1.00 33.41 H new ATOM 0 HA GLN A 31 -16.060 -13.230 14.152 1.00 64.01 H new ATOM 0 HB2 GLN A 31 -15.014 -12.070 11.541 1.00 54.32 H new ATOM 0 HB3 GLN A 31 -16.715 -12.195 11.945 1.00 54.32 H new ATOM 0 HG2 GLN A 31 -14.738 -10.704 13.695 1.00 45.11 H new ATOM 0 HG3 GLN A 31 -15.571 -9.938 12.356 1.00 45.11 H new ATOM 0 HE21 GLN A 31 -15.887 -8.935 14.889 1.00 21.13 H new ATOM 0 HE22 GLN A 31 -17.519 -9.272 15.474 1.00 21.13 H new ATOM 514 N SER A 32 -14.687 -15.111 11.867 1.00 2.20 N ATOM 515 CA SER A 32 -14.834 -16.349 11.111 1.00 42.13 C ATOM 516 C SER A 32 -15.345 -17.474 12.005 1.00 75.22 C ATOM 517 O SER A 32 -16.247 -18.223 11.626 1.00 41.21 O ATOM 518 CB SER A 32 -13.498 -16.749 10.482 1.00 24.01 C ATOM 519 OG SER A 32 -13.692 -17.621 9.382 1.00 53.31 O ATOM 0 H SER A 32 -13.750 -14.710 11.841 1.00 2.20 H new ATOM 0 HA SER A 32 -15.563 -16.178 10.319 1.00 42.13 H new ATOM 0 HB2 SER A 32 -12.966 -15.856 10.153 1.00 24.01 H new ATOM 0 HB3 SER A 32 -12.872 -17.236 11.230 1.00 24.01 H new ATOM 0 HG SER A 32 -12.823 -17.860 8.997 1.00 53.31 H new ATOM 525 N HIS A 33 -14.763 -17.588 13.194 1.00 12.44 N ATOM 526 CA HIS A 33 -15.160 -18.621 14.144 1.00 23.13 C ATOM 527 C HIS A 33 -15.828 -18.005 15.370 1.00 74.25 C ATOM 528 O HIS A 33 -17.030 -18.170 15.581 1.00 34.20 O ATOM 529 CB HIS A 33 -13.944 -19.444 14.572 1.00 51.11 C ATOM 530 CG HIS A 33 -12.907 -18.646 15.300 1.00 2.12 C ATOM 531 ND1 HIS A 33 -11.726 -18.236 14.717 1.00 31.24 N ATOM 532 CD2 HIS A 33 -12.879 -18.181 16.571 1.00 43.51 C ATOM 533 CE1 HIS A 33 -11.016 -17.555 15.599 1.00 40.24 C ATOM 534 NE2 HIS A 33 -11.693 -17.506 16.731 1.00 34.14 N ATOM 0 H HIS A 33 -14.015 -16.978 13.523 1.00 12.44 H new ATOM 0 HA HIS A 33 -15.878 -19.276 13.651 1.00 23.13 H new ATOM 0 HB2 HIS A 33 -14.276 -20.262 15.211 1.00 51.11 H new ATOM 0 HB3 HIS A 33 -13.491 -19.894 13.689 1.00 51.11 H new ATOM 0 HD2 HIS A 33 -13.646 -18.315 17.320 1.00 43.51 H new ATOM 0 HE1 HIS A 33 -10.046 -17.113 15.423 1.00 40.24 H new ATOM 0 HE2 HIS A 33 -11.386 -17.042 17.586 1.00 34.14 H new