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 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1.3 X(o=-1.3,f=-1.6) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 1.800 -2.173 10.578 1.00 51.20 N ATOM 334 CA GLU A 20 0.461 -1.712 10.928 1.00 5.00 C ATOM 335 C GLU A 20 -0.177 -2.632 11.965 1.00 60.14 C ATOM 336 O GLU A 20 0.184 -3.804 12.076 1.00 12.43 O ATOM 337 CB GLU A 20 -0.421 -1.642 9.680 1.00 63.13 C ATOM 338 CG GLU A 20 -1.557 -0.639 9.792 1.00 24.25 C ATOM 339 CD GLU A 20 -1.064 0.779 10.005 1.00 43.04 C ATOM 340 OE1 GLU A 20 -0.934 1.192 11.176 1.00 13.41 O ATOM 341 OE2 GLU A 20 -0.808 1.475 9.000 1.00 3.33 O ATOM 0 HA GLU A 20 0.549 -0.714 11.358 1.00 5.00 H new ATOM 0 HB2 GLU A 20 0.199 -1.382 8.822 1.00 63.13 H new ATOM 0 HB3 GLU A 20 -0.838 -2.630 9.484 1.00 63.13 H new ATOM 0 HG2 GLU A 20 -2.161 -0.677 8.886 1.00 24.25 H new ATOM 0 HG3 GLU A 20 -2.206 -0.922 10.620 1.00 24.25 H new ATOM 348 N SER A 21 -1.127 -2.092 12.721 1.00 33.20 N ATOM 349 CA SER A 21 -1.814 -2.862 13.752 1.00 65.32 C ATOM 350 C SER A 21 -3.203 -2.292 14.021 1.00 21.41 C ATOM 351 O SER A 21 -3.454 -1.661 15.047 1.00 15.35 O ATOM 352 CB SER A 21 -0.994 -2.870 15.043 1.00 3.34 C ATOM 353 OG SER A 21 -1.406 -3.918 15.903 1.00 12.23 O ATOM 0 H SER A 21 -1.439 -1.124 12.639 1.00 33.20 H new ATOM 0 HA SER A 21 -1.924 -3.886 13.394 1.00 65.32 H new ATOM 0 HB2 SER A 21 0.063 -2.985 14.805 1.00 3.34 H new ATOM 0 HB3 SER A 21 -1.103 -1.913 15.553 1.00 3.34 H new ATOM 0 HG SER A 21 -0.865 -3.902 16.720 1.00 12.23 H new ATOM 359 N PRO A 22 -4.128 -2.520 13.077 1.00 31.21 N ATOM 360 CA PRO A 22 -5.508 -2.039 13.189 1.00 52.12 C ATOM 361 C PRO A 22 -6.292 -2.772 14.272 1.00 2.23 C ATOM 362 O PRO A 22 -5.723 -3.532 15.057 1.00 13.25 O ATOM 363 CB PRO A 22 -6.100 -2.334 11.808 1.00 21.54 C ATOM 364 CG PRO A 22 -5.285 -3.464 11.281 1.00 63.40 C ATOM 365 CD PRO A 22 -3.898 -3.266 11.828 1.00 13.41 C ATOM 0 HA PRO A 22 -5.551 -0.987 13.471 1.00 52.12 H new ATOM 0 HB2 PRO A 22 -7.154 -2.605 11.878 1.00 21.54 H new ATOM 0 HB3 PRO A 22 -6.038 -1.463 11.156 1.00 21.54 H new ATOM 0 HG2 PRO A 22 -5.696 -4.422 11.598 1.00 63.40 H new ATOM 0 HG3 PRO A 22 -5.278 -3.465 10.191 1.00 63.40 H new ATOM 0 HD2 PRO A 22 -3.400 -4.217 12.014 1.00 13.41 H new ATOM 0 HD3 PRO A 22 -3.269 -2.707 11.136 1.00 13.41 H new ATOM 373 N LEU A 23 -7.599 -2.540 14.310 1.00 52.33 N ATOM 374 CA LEU A 23 -8.462 -3.179 15.297 1.00 2.14 C ATOM 375 C LEU A 23 -8.798 -4.608 14.884 1.00 65.14 C ATOM 376 O LEU A 23 -8.634 -5.546 15.664 1.00 12.44 O ATOM 377 CB LEU A 23 -9.749 -2.372 15.477 1.00 31.35 C ATOM 378 CG LEU A 23 -9.635 -1.106 16.327 1.00 25.33 C ATOM 379 CD1 LEU A 23 -9.073 -1.435 17.702 1.00 70.11 C ATOM 380 CD2 LEU A 23 -8.766 -0.071 15.628 1.00 64.21 C ATOM 0 H LEU A 23 -8.085 -1.914 13.668 1.00 52.33 H new ATOM 0 HA LEU A 23 -7.925 -3.212 16.245 1.00 2.14 H new ATOM 0 HB2 LEU A 23 -10.119 -2.091 14.491 1.00 31.35 H new ATOM 0 HB3 LEU A 23 -10.501 -3.021 15.926 1.00 31.35 H new ATOM 0 HG LEU A 23 -10.633 -0.687 16.456 1.00 25.33 H new ATOM 0 HD11 LEU A 23 -8.999 -0.522 18.293 1.00 70.11 H new ATOM 0 HD12 LEU A 23 -9.734 -2.141 18.206 1.00 70.11 H new ATOM 0 HD13 LEU A 23 -8.083 -1.878 17.594 1.00 70.11 H new ATOM 0 HD21 LEU A 23 -8.696 0.823 16.247 1.00 64.21 H new ATOM 0 HD22 LEU A 23 -7.769 -0.481 15.469 1.00 64.21 H new ATOM 0 HD23 LEU A 23 -9.210 0.187 14.667 1.00 64.21 H new ATOM 392 N SER A 24 -9.265 -4.767 13.650 1.00 75.13 N ATOM 393 CA SER A 24 -9.626 -6.082 13.132 1.00 4.03 C ATOM 394 C SER A 24 -8.485 -7.075 13.331 1.00 65.12 C ATOM 395 O SER A 24 -8.712 -8.274 13.495 1.00 44.34 O ATOM 396 CB SER A 24 -9.983 -5.989 11.648 1.00 51.24 C ATOM 397 OG SER A 24 -10.303 -7.264 11.119 1.00 33.01 O ATOM 0 H SER A 24 -9.402 -4.002 12.990 1.00 75.13 H new ATOM 0 HA SER A 24 -10.495 -6.437 13.685 1.00 4.03 H new ATOM 0 HB2 SER A 24 -10.829 -5.314 11.516 1.00 51.24 H new ATOM 0 HB3 SER A 24 -9.146 -5.562 11.096 1.00 51.24 H new ATOM 0 HG SER A 24 -10.529 -7.177 10.169 1.00 33.01 H new ATOM 403 N SER A 25 -7.256 -6.567 13.315 1.00 55.33 N ATOM 404 CA SER A 25 -6.078 -7.408 13.489 1.00 75.31 C ATOM 405 C SER A 25 -6.208 -8.272 14.740 1.00 1.31 C ATOM 406 O SER A 25 -5.786 -9.428 14.756 1.00 73.30 O ATOM 407 CB SER A 25 -4.818 -6.546 13.579 1.00 51.31 C ATOM 408 OG SER A 25 -3.655 -7.315 13.329 1.00 24.11 O ATOM 0 H SER A 25 -7.051 -5.577 13.183 1.00 55.33 H new ATOM 0 HA SER A 25 -5.999 -8.064 12.622 1.00 75.31 H new ATOM 0 HB2 SER A 25 -4.880 -5.730 12.859 1.00 51.31 H new ATOM 0 HB3 SER A 25 -4.753 -6.094 14.569 1.00 51.31 H new ATOM 0 HG SER A 25 -2.863 -6.741 13.391 1.00 24.11 H new ATOM 414 N ASP A 26 -6.794 -7.701 15.787 1.00 42.01 N ATOM 415 CA ASP A 26 -6.981 -8.417 17.043 1.00 24.33 C ATOM 416 C ASP A 26 -8.338 -9.112 17.076 1.00 72.31 C ATOM 417 O ASP A 26 -8.525 -10.098 17.789 1.00 11.52 O ATOM 418 CB ASP A 26 -6.857 -7.456 18.226 1.00 13.14 C ATOM 419 CG ASP A 26 -5.425 -7.299 18.698 1.00 32.45 C ATOM 420 OD1 ASP A 26 -4.791 -8.326 19.022 1.00 12.20 O ATOM 421 OD2 ASP A 26 -4.938 -6.151 18.744 1.00 50.34 O ATOM 0 H ASP A 26 -7.148 -6.744 15.790 1.00 42.01 H new ATOM 0 HA ASP A 26 -6.203 -9.176 17.119 1.00 24.33 H new ATOM 0 HB2 ASP A 26 -7.251 -6.481 17.941 1.00 13.14 H new ATOM 0 HB3 ASP A 26 -7.470 -7.819 19.051 1.00 13.14 H new ATOM 426 N ALA A 27 -9.283 -8.591 16.300 1.00 63.34 N ATOM 427 CA ALA A 27 -10.623 -9.162 16.239 1.00 24.10 C ATOM 428 C ALA A 27 -10.581 -10.612 15.770 1.00 63.44 C ATOM 429 O ALA A 27 -11.498 -11.389 16.040 1.00 44.30 O ATOM 430 CB ALA A 27 -11.508 -8.333 15.320 1.00 32.45 C ATOM 0 H ALA A 27 -9.145 -7.774 15.705 1.00 63.34 H new ATOM 0 HA ALA A 27 -11.045 -9.145 17.244 1.00 24.10 H new ATOM 0 HB1 ALA A 27 -12.506 -8.771 15.284 1.00 32.45 H new ATOM 0 HB2 ALA A 27 -11.573 -7.313 15.700 1.00 32.45 H new ATOM 0 HB3 ALA A 27 -11.081 -8.320 14.317 1.00 32.45 H new ATOM 436 N ILE A 28 -9.513 -10.971 15.065 1.00 4.23 N ATOM 437 CA ILE A 28 -9.352 -12.328 14.559 1.00 73.20 C ATOM 438 C ILE A 28 -9.413 -13.348 15.691 1.00 12.01 C ATOM 439 O ILE A 28 -9.845 -14.484 15.495 1.00 31.21 O ATOM 440 CB ILE A 28 -8.020 -12.494 13.805 1.00 64.11 C ATOM 441 CG1 ILE A 28 -6.842 -12.384 14.776 1.00 51.23 C ATOM 442 CG2 ILE A 28 -7.903 -11.454 12.701 1.00 5.52 C ATOM 443 CD1 ILE A 28 -5.494 -12.566 14.114 1.00 73.51 C ATOM 0 H ILE A 28 -8.746 -10.340 14.831 1.00 4.23 H new ATOM 0 HA ILE A 28 -10.176 -12.506 13.868 1.00 73.20 H new ATOM 0 HB ILE A 28 -7.999 -13.484 13.348 1.00 64.11 H new ATOM 0 HG12 ILE A 28 -6.871 -11.408 15.260 1.00 51.23 H new ATOM 0 HG13 ILE A 28 -6.957 -13.133 15.560 1.00 51.23 H new ATOM 0 HG21 ILE A 28 -6.956 -11.584 12.177 1.00 5.52 H new ATOM 0 HG22 ILE A 28 -8.727 -11.576 11.998 1.00 5.52 H new ATOM 0 HG23 ILE A 28 -7.942 -10.455 13.136 1.00 5.52 H new ATOM 0 HD11 ILE A 28 -4.706 -12.475 14.862 1.00 73.51 H new ATOM 0 HD12 ILE A 28 -5.445 -13.553 13.653 1.00 73.51 H new ATOM 0 HD13 ILE A 28 -5.358 -11.801 13.349 1.00 73.51 H new ATOM 455 N PHE A 29 -8.979 -12.934 16.877 1.00 54.10 N ATOM 456 CA PHE A 29 -8.985 -13.811 18.042 1.00 13.10 C ATOM 457 C PHE A 29 -10.235 -13.584 18.887 1.00 11.25 C ATOM 458 O PHE A 29 -10.506 -14.330 19.828 1.00 15.05 O ATOM 459 CB PHE A 29 -7.733 -13.577 18.889 1.00 10.35 C ATOM 460 CG PHE A 29 -7.294 -14.790 19.659 1.00 14.31 C ATOM 461 CD1 PHE A 29 -6.275 -15.598 19.182 1.00 2.44 C ATOM 462 CD2 PHE A 29 -7.902 -15.122 20.859 1.00 33.20 C ATOM 463 CE1 PHE A 29 -5.869 -16.714 19.888 1.00 25.43 C ATOM 464 CE2 PHE A 29 -7.500 -16.237 21.569 1.00 30.44 C ATOM 465 CZ PHE A 29 -6.483 -17.035 21.083 1.00 62.11 C ATOM 0 H PHE A 29 -8.619 -11.997 17.057 1.00 54.10 H new ATOM 0 HA PHE A 29 -8.989 -14.842 17.690 1.00 13.10 H new ATOM 0 HB2 PHE A 29 -6.919 -13.255 18.239 1.00 10.35 H new ATOM 0 HB3 PHE A 29 -7.924 -12.763 19.588 1.00 10.35 H new ATOM 0 HD1 PHE A 29 -5.792 -15.353 18.247 1.00 2.44 H new ATOM 0 HD2 PHE A 29 -8.699 -14.503 21.243 1.00 33.20 H new ATOM 0 HE1 PHE A 29 -5.072 -17.335 19.506 1.00 25.43 H new ATOM 0 HE2 PHE A 29 -7.981 -16.484 22.504 1.00 30.44 H new ATOM 0 HZ PHE A 29 -6.169 -17.908 21.636 1.00 62.11 H new ATOM 475 N LYS A 30 -10.993 -12.547 18.546 1.00 60.55 N ATOM 476 CA LYS A 30 -12.215 -12.220 19.271 1.00 62.22 C ATOM 477 C LYS A 30 -13.279 -13.292 19.055 1.00 1.44 C ATOM 478 O LYS A 30 -14.160 -13.481 19.894 1.00 43.21 O ATOM 479 CB LYS A 30 -12.749 -10.858 18.822 1.00 32.14 C ATOM 480 CG LYS A 30 -13.892 -10.341 19.679 1.00 74.34 C ATOM 481 CD LYS A 30 -14.233 -8.899 19.343 1.00 70.14 C ATOM 482 CE LYS A 30 -15.151 -8.285 20.389 1.00 44.13 C ATOM 483 NZ LYS A 30 -14.384 -7.673 21.509 1.00 45.13 N ATOM 0 H LYS A 30 -10.782 -11.918 17.771 1.00 60.55 H new ATOM 0 HA LYS A 30 -11.978 -12.178 20.334 1.00 62.22 H new ATOM 0 HB2 LYS A 30 -11.935 -10.133 18.841 1.00 32.14 H new ATOM 0 HB3 LYS A 30 -13.086 -10.932 17.788 1.00 32.14 H new ATOM 0 HG2 LYS A 30 -14.771 -10.968 19.531 1.00 74.34 H new ATOM 0 HG3 LYS A 30 -13.621 -10.416 20.732 1.00 74.34 H new ATOM 0 HD2 LYS A 30 -13.316 -8.314 19.274 1.00 70.14 H new ATOM 0 HD3 LYS A 30 -14.713 -8.856 18.365 1.00 70.14 H new ATOM 0 HE2 LYS A 30 -15.778 -7.526 19.921 1.00 44.13 H new ATOM 0 HE3 LYS A 30 -15.818 -9.052 20.782 1.00 44.13 H new ATOM 0 HZ1 LYS A 30 -15.045 -7.266 22.201 1.00 45.13 H new ATOM 0 HZ2 LYS A 30 -13.804 -8.402 21.972 1.00 45.13 H new ATOM 0 HZ3 LYS A 30 -13.766 -6.923 21.138 1.00 45.13 H new ATOM 497 N GLN A 31 -13.190 -13.990 17.928 1.00 43.40 N ATOM 498 CA GLN A 31 -14.145 -15.042 17.604 1.00 31.53 C ATOM 499 C GLN A 31 -13.982 -16.233 18.543 1.00 64.41 C ATOM 500 O GLN A 31 -14.953 -16.913 18.874 1.00 20.20 O ATOM 501 CB GLN A 31 -13.967 -15.493 16.153 1.00 33.34 C ATOM 502 CG GLN A 31 -15.032 -16.472 15.685 1.00 13.15 C ATOM 503 CD GLN A 31 -14.729 -17.901 16.088 1.00 25.50 C ATOM 504 OE1 GLN A 31 -13.611 -18.386 15.906 1.00 10.34 O ATOM 505 NE2 GLN A 31 -15.724 -18.586 16.639 1.00 73.04 N ATOM 0 H GLN A 31 -12.466 -13.846 17.224 1.00 43.40 H new ATOM 0 HA GLN A 31 -15.149 -14.638 17.730 1.00 31.53 H new ATOM 0 HB2 GLN A 31 -13.981 -14.617 15.505 1.00 33.34 H new ATOM 0 HB3 GLN A 31 -12.986 -15.956 16.043 1.00 33.34 H new ATOM 0 HG2 GLN A 31 -15.997 -16.179 16.099 1.00 13.15 H new ATOM 0 HG3 GLN A 31 -15.120 -16.416 14.600 1.00 13.15 H new ATOM 0 HE21 GLN A 31 -16.634 -18.146 16.771 1.00 73.04 H new ATOM 0 HE22 GLN A 31 -15.578 -19.553 16.930 1.00 73.04 H new ATOM 514 N SER A 32 -12.747 -16.480 18.968 1.00 63.41 N ATOM 515 CA SER A 32 -12.455 -17.592 19.865 1.00 32.23 C ATOM 516 C SER A 32 -13.242 -17.461 21.166 1.00 71.22 C ATOM 517 O SER A 32 -13.542 -18.456 21.827 1.00 64.22 O ATOM 518 CB SER A 32 -10.957 -17.653 20.167 1.00 45.53 C ATOM 519 OG SER A 32 -10.639 -18.790 20.951 1.00 54.52 O ATOM 0 H SER A 32 -11.932 -15.925 18.706 1.00 63.41 H new ATOM 0 HA SER A 32 -12.756 -18.515 19.369 1.00 32.23 H new ATOM 0 HB2 SER A 32 -10.396 -17.683 19.233 1.00 45.53 H new ATOM 0 HB3 SER A 32 -10.652 -16.748 20.693 1.00 45.53 H new ATOM 0 HG SER A 32 -9.675 -18.806 21.128 1.00 54.52 H new ATOM 525 N HIS A 33 -13.574 -16.226 21.527 1.00 13.14 N ATOM 526 CA HIS A 33 -14.327 -15.963 22.749 1.00 72.13 C ATOM 527 C HIS A 33 -15.714 -15.417 22.425 1.00 54.22 C ATOM 528 O HIS A 33 -15.952 -14.211 22.509 1.00 73.43 O ATOM 529 CB HIS A 33 -13.571 -14.974 23.636 1.00 11.21 C ATOM 530 CG HIS A 33 -13.898 -15.104 25.092 1.00 52.02 C ATOM 531 ND1 HIS A 33 -13.042 -15.678 26.007 1.00 4.03 N ATOM 532 CD2 HIS A 33 -14.996 -14.729 25.790 1.00 44.44 C ATOM 533 CE1 HIS A 33 -13.599 -15.652 27.205 1.00 44.31 C ATOM 534 NE2 HIS A 33 -14.785 -15.080 27.100 1.00 22.12 N ATOM 0 H HIS A 33 -13.334 -15.392 20.992 1.00 13.14 H new ATOM 0 HA HIS A 33 -14.443 -16.905 23.285 1.00 72.13 H new ATOM 0 HB2 HIS A 33 -12.500 -15.120 23.498 1.00 11.21 H new ATOM 0 HB3 HIS A 33 -13.798 -13.959 23.310 1.00 11.21 H new ATOM 0 HD2 HIS A 33 -15.874 -14.244 25.390 1.00 44.44 H new ATOM 0 HE1 HIS A 33 -13.159 -16.033 28.115 1.00 44.31 H new ATOM 0 HE2 HIS A 33 -15.438 -14.924 27.868 1.00 22.12 H new