USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=5 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= -0.0159 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0101 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0169) USER MOD Single : A 31 GLN : amide:sc=-0.00288 K(o=-0.0029,f=-0.97) USER MOD Single : A 32 SER OG : rot -16:sc= 1.08 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 2.137 -2.131 9.945 1.00 72.51 N ATOM 334 CA GLU A 20 0.853 -1.691 10.477 1.00 53.10 C ATOM 335 C GLU A 20 0.235 -2.766 11.367 1.00 52.23 C ATOM 336 O GLU A 20 0.502 -3.955 11.198 1.00 73.53 O ATOM 337 CB GLU A 20 -0.106 -1.345 9.336 1.00 61.24 C ATOM 338 CG GLU A 20 -0.889 -0.064 9.566 1.00 52.33 C ATOM 339 CD GLU A 20 -2.260 -0.317 10.163 1.00 23.02 C ATOM 340 OE1 GLU A 20 -2.415 -0.134 11.389 1.00 50.52 O ATOM 341 OE2 GLU A 20 -3.176 -0.699 9.406 1.00 13.31 O ATOM 0 HA GLU A 20 1.025 -0.799 11.080 1.00 53.10 H new ATOM 0 HB2 GLU A 20 0.462 -1.252 8.411 1.00 61.24 H new ATOM 0 HB3 GLU A 20 -0.806 -2.169 9.199 1.00 61.24 H new ATOM 0 HG2 GLU A 20 -0.323 0.589 10.230 1.00 52.33 H new ATOM 0 HG3 GLU A 20 -1.001 0.464 8.619 1.00 52.33 H new ATOM 348 N SER A 21 -0.592 -2.337 12.315 1.00 21.22 N ATOM 349 CA SER A 21 -1.245 -3.261 13.235 1.00 22.40 C ATOM 350 C SER A 21 -2.661 -2.796 13.559 1.00 0.41 C ATOM 351 O SER A 21 -2.955 -2.343 14.666 1.00 72.22 O ATOM 352 CB SER A 21 -0.431 -3.391 14.524 1.00 61.40 C ATOM 353 OG SER A 21 0.957 -3.460 14.246 1.00 31.21 O ATOM 0 H SER A 21 -0.826 -1.356 12.466 1.00 21.22 H new ATOM 0 HA SER A 21 -1.304 -4.236 12.751 1.00 22.40 H new ATOM 0 HB2 SER A 21 -0.633 -2.539 15.173 1.00 61.40 H new ATOM 0 HB3 SER A 21 -0.742 -4.285 15.065 1.00 61.40 H new ATOM 0 HG SER A 21 1.455 -3.541 15.086 1.00 31.21 H new ATOM 359 N PRO A 22 -3.561 -2.908 12.571 1.00 63.13 N ATOM 360 CA PRO A 22 -4.961 -2.505 12.726 1.00 54.44 C ATOM 361 C PRO A 22 -5.731 -3.429 13.663 1.00 4.34 C ATOM 362 O PRO A 22 -5.220 -4.467 14.085 1.00 21.21 O ATOM 363 CB PRO A 22 -5.518 -2.602 11.303 1.00 31.50 C ATOM 364 CG PRO A 22 -4.648 -3.603 10.624 1.00 41.12 C ATOM 365 CD PRO A 22 -3.280 -3.438 11.226 1.00 21.50 C ATOM 0 HA PRO A 22 -5.052 -1.513 13.168 1.00 54.44 H new ATOM 0 HB2 PRO A 22 -6.560 -2.921 11.307 1.00 31.50 H new ATOM 0 HB3 PRO A 22 -5.481 -1.637 10.797 1.00 31.50 H new ATOM 0 HG2 PRO A 22 -5.023 -4.615 10.779 1.00 41.12 H new ATOM 0 HG3 PRO A 22 -4.624 -3.433 9.548 1.00 41.12 H new ATOM 0 HD2 PRO A 22 -2.744 -4.386 11.272 1.00 21.50 H new ATOM 0 HD3 PRO A 22 -2.665 -2.752 10.644 1.00 21.50 H new ATOM 373 N LEU A 23 -6.961 -3.045 13.986 1.00 21.42 N ATOM 374 CA LEU A 23 -7.802 -3.841 14.875 1.00 44.54 C ATOM 375 C LEU A 23 -8.101 -5.205 14.263 1.00 34.54 C ATOM 376 O LEU A 23 -8.192 -6.208 14.972 1.00 2.22 O ATOM 377 CB LEU A 23 -9.109 -3.102 15.168 1.00 62.20 C ATOM 378 CG LEU A 23 -9.956 -3.666 16.309 1.00 13.42 C ATOM 379 CD1 LEU A 23 -10.411 -2.550 17.237 1.00 13.02 C ATOM 380 CD2 LEU A 23 -11.154 -4.426 15.759 1.00 11.00 C ATOM 0 H LEU A 23 -7.398 -2.188 13.646 1.00 21.42 H new ATOM 0 HA LEU A 23 -7.261 -3.993 15.809 1.00 44.54 H new ATOM 0 HB2 LEU A 23 -8.872 -2.063 15.397 1.00 62.20 H new ATOM 0 HB3 LEU A 23 -9.713 -3.099 14.261 1.00 62.20 H new ATOM 0 HG LEU A 23 -9.343 -4.361 16.882 1.00 13.42 H new ATOM 0 HD11 LEU A 23 -11.013 -2.970 18.043 1.00 13.02 H new ATOM 0 HD12 LEU A 23 -9.539 -2.049 17.658 1.00 13.02 H new ATOM 0 HD13 LEU A 23 -11.007 -1.831 16.676 1.00 13.02 H new ATOM 0 HD21 LEU A 23 -11.745 -4.820 16.585 1.00 11.00 H new ATOM 0 HD22 LEU A 23 -11.769 -3.753 15.162 1.00 11.00 H new ATOM 0 HD23 LEU A 23 -10.807 -5.250 15.135 1.00 11.00 H new ATOM 392 N SER A 24 -8.252 -5.237 12.943 1.00 15.31 N ATOM 393 CA SER A 24 -8.543 -6.478 12.236 1.00 34.52 C ATOM 394 C SER A 24 -7.487 -7.536 12.539 1.00 64.40 C ATOM 395 O SER A 24 -7.752 -8.736 12.457 1.00 44.33 O ATOM 396 CB SER A 24 -8.613 -6.228 10.729 1.00 40.44 C ATOM 397 OG SER A 24 -7.601 -5.326 10.315 1.00 53.25 O ATOM 0 H SER A 24 -8.178 -4.417 12.341 1.00 15.31 H new ATOM 0 HA SER A 24 -9.510 -6.845 12.581 1.00 34.52 H new ATOM 0 HB2 SER A 24 -8.504 -7.172 10.195 1.00 40.44 H new ATOM 0 HB3 SER A 24 -9.592 -5.826 10.469 1.00 40.44 H new ATOM 0 HG SER A 24 -7.666 -5.184 9.348 1.00 53.25 H new ATOM 403 N SER A 25 -6.288 -7.083 12.890 1.00 45.44 N ATOM 404 CA SER A 25 -5.188 -7.989 13.201 1.00 14.32 C ATOM 405 C SER A 25 -5.517 -8.842 14.422 1.00 33.04 C ATOM 406 O SER A 25 -5.195 -10.029 14.469 1.00 73.42 O ATOM 407 CB SER A 25 -3.902 -7.198 13.449 1.00 72.11 C ATOM 408 OG SER A 25 -2.759 -8.018 13.278 1.00 1.41 O ATOM 0 H SER A 25 -6.053 -6.093 12.966 1.00 45.44 H new ATOM 0 HA SER A 25 -5.041 -8.649 12.346 1.00 14.32 H new ATOM 0 HB2 SER A 25 -3.853 -6.353 12.763 1.00 72.11 H new ATOM 0 HB3 SER A 25 -3.912 -6.788 14.459 1.00 72.11 H new ATOM 0 HG SER A 25 -1.950 -7.489 13.440 1.00 1.41 H new ATOM 414 N ASP A 26 -6.161 -8.228 15.409 1.00 4.12 N ATOM 415 CA ASP A 26 -6.535 -8.930 16.631 1.00 30.04 C ATOM 416 C ASP A 26 -7.944 -9.503 16.519 1.00 73.12 C ATOM 417 O ASP A 26 -8.278 -10.489 17.176 1.00 54.35 O ATOM 418 CB ASP A 26 -6.449 -7.988 17.833 1.00 3.20 C ATOM 419 CG ASP A 26 -7.125 -6.656 17.574 1.00 12.12 C ATOM 420 OD1 ASP A 26 -6.422 -5.697 17.193 1.00 43.14 O ATOM 421 OD2 ASP A 26 -8.358 -6.573 17.752 1.00 12.23 O ATOM 0 H ASP A 26 -6.435 -7.246 15.386 1.00 4.12 H new ATOM 0 HA ASP A 26 -5.837 -9.755 16.775 1.00 30.04 H new ATOM 0 HB2 ASP A 26 -6.911 -8.464 18.698 1.00 3.20 H new ATOM 0 HB3 ASP A 26 -5.402 -7.818 18.084 1.00 3.20 H new ATOM 426 N ALA A 27 -8.767 -8.878 15.683 1.00 42.12 N ATOM 427 CA ALA A 27 -10.139 -9.326 15.484 1.00 74.13 C ATOM 428 C ALA A 27 -10.187 -10.809 15.133 1.00 71.41 C ATOM 429 O ALA A 27 -11.162 -11.497 15.436 1.00 32.45 O ATOM 430 CB ALA A 27 -10.811 -8.502 14.395 1.00 61.41 C ATOM 0 H ALA A 27 -8.507 -8.060 15.133 1.00 42.12 H new ATOM 0 HA ALA A 27 -10.681 -9.183 16.419 1.00 74.13 H new ATOM 0 HB1 ALA A 27 -11.835 -8.848 14.257 1.00 61.41 H new ATOM 0 HB2 ALA A 27 -10.819 -7.452 14.686 1.00 61.41 H new ATOM 0 HB3 ALA A 27 -10.261 -8.616 13.461 1.00 61.41 H new ATOM 436 N ILE A 28 -9.130 -11.295 14.492 1.00 65.31 N ATOM 437 CA ILE A 28 -9.052 -12.697 14.101 1.00 63.25 C ATOM 438 C ILE A 28 -9.337 -13.615 15.284 1.00 23.14 C ATOM 439 O ILE A 28 -10.008 -14.638 15.144 1.00 40.55 O ATOM 440 CB ILE A 28 -7.668 -13.043 13.518 1.00 35.24 C ATOM 441 CG1 ILE A 28 -7.366 -12.160 12.306 1.00 23.21 C ATOM 442 CG2 ILE A 28 -7.607 -14.515 13.137 1.00 13.22 C ATOM 443 CD1 ILE A 28 -8.396 -12.272 11.204 1.00 32.54 C ATOM 0 H ILE A 28 -8.316 -10.739 14.232 1.00 65.31 H new ATOM 0 HA ILE A 28 -9.810 -12.853 13.333 1.00 63.25 H new ATOM 0 HB ILE A 28 -6.911 -12.853 14.279 1.00 35.24 H new ATOM 0 HG12 ILE A 28 -7.304 -11.121 12.630 1.00 23.21 H new ATOM 0 HG13 ILE A 28 -6.388 -12.428 11.906 1.00 23.21 H new ATOM 0 HG21 ILE A 28 -6.624 -14.744 12.727 1.00 13.22 H new ATOM 0 HG22 ILE A 28 -7.783 -15.127 14.021 1.00 13.22 H new ATOM 0 HG23 ILE A 28 -8.371 -14.729 12.390 1.00 13.22 H new ATOM 0 HD11 ILE A 28 -8.117 -11.619 10.377 1.00 32.54 H new ATOM 0 HD12 ILE A 28 -8.442 -13.303 10.852 1.00 32.54 H new ATOM 0 HD13 ILE A 28 -9.372 -11.976 11.587 1.00 32.54 H new ATOM 455 N PHE A 29 -8.823 -13.242 16.452 1.00 35.21 N ATOM 456 CA PHE A 29 -9.023 -14.031 17.662 1.00 73.40 C ATOM 457 C PHE A 29 -10.296 -13.603 18.387 1.00 43.30 C ATOM 458 O PHE A 29 -10.908 -14.390 19.109 1.00 0.43 O ATOM 459 CB PHE A 29 -7.819 -13.888 18.594 1.00 23.34 C ATOM 460 CG PHE A 29 -7.790 -14.908 19.697 1.00 1.43 C ATOM 461 CD1 PHE A 29 -6.984 -16.030 19.600 1.00 25.14 C ATOM 462 CD2 PHE A 29 -8.570 -14.743 20.831 1.00 62.43 C ATOM 463 CE1 PHE A 29 -6.954 -16.970 20.614 1.00 54.23 C ATOM 464 CE2 PHE A 29 -8.545 -15.679 21.847 1.00 25.43 C ATOM 465 CZ PHE A 29 -7.737 -16.795 21.738 1.00 2.51 C ATOM 0 H PHE A 29 -8.265 -12.399 16.586 1.00 35.21 H new ATOM 0 HA PHE A 29 -9.126 -15.076 17.371 1.00 73.40 H new ATOM 0 HB2 PHE A 29 -6.904 -13.972 18.008 1.00 23.34 H new ATOM 0 HB3 PHE A 29 -7.826 -12.890 19.033 1.00 23.34 H new ATOM 0 HD1 PHE A 29 -6.372 -16.173 18.722 1.00 25.14 H new ATOM 0 HD2 PHE A 29 -9.204 -13.873 20.921 1.00 62.43 H new ATOM 0 HE1 PHE A 29 -6.319 -17.839 20.527 1.00 54.23 H new ATOM 0 HE2 PHE A 29 -9.157 -15.539 22.726 1.00 25.43 H new ATOM 0 HZ PHE A 29 -7.718 -17.529 22.530 1.00 2.51 H new ATOM 475 N LYS A 30 -10.688 -12.349 18.189 1.00 0.35 N ATOM 476 CA LYS A 30 -11.887 -11.813 18.823 1.00 52.15 C ATOM 477 C LYS A 30 -13.144 -12.423 18.211 1.00 72.40 C ATOM 478 O LYS A 30 -14.187 -12.499 18.861 1.00 63.14 O ATOM 479 CB LYS A 30 -11.926 -10.290 18.681 1.00 54.40 C ATOM 480 CG LYS A 30 -12.668 -9.593 19.808 1.00 13.14 C ATOM 481 CD LYS A 30 -14.155 -9.486 19.515 1.00 34.21 C ATOM 482 CE LYS A 30 -14.786 -8.314 20.251 1.00 0.11 C ATOM 483 NZ LYS A 30 -14.679 -8.465 21.729 1.00 52.32 N ATOM 0 H LYS A 30 -10.193 -11.685 17.594 1.00 0.35 H new ATOM 0 HA LYS A 30 -11.856 -12.073 19.881 1.00 52.15 H new ATOM 0 HB2 LYS A 30 -10.905 -9.911 18.641 1.00 54.40 H new ATOM 0 HB3 LYS A 30 -12.399 -10.034 17.733 1.00 54.40 H new ATOM 0 HG2 LYS A 30 -12.518 -10.142 20.738 1.00 13.14 H new ATOM 0 HG3 LYS A 30 -12.253 -8.596 19.956 1.00 13.14 H new ATOM 0 HD2 LYS A 30 -14.308 -9.368 18.442 1.00 34.21 H new ATOM 0 HD3 LYS A 30 -14.652 -10.411 19.808 1.00 34.21 H new ATOM 0 HE2 LYS A 30 -14.299 -7.388 19.944 1.00 0.11 H new ATOM 0 HE3 LYS A 30 -15.836 -8.231 19.969 1.00 0.11 H new ATOM 0 HZ1 LYS A 30 -15.179 -7.681 22.195 1.00 52.32 H new ATOM 0 HZ2 LYS A 30 -15.106 -9.369 22.017 1.00 52.32 H new ATOM 0 HZ3 LYS A 30 -13.677 -8.451 22.008 1.00 52.32 H new ATOM 497 N GLN A 31 -13.037 -12.858 16.960 1.00 60.14 N ATOM 498 CA GLN A 31 -14.166 -13.463 16.262 1.00 3.40 C ATOM 499 C GLN A 31 -14.467 -14.851 16.816 1.00 74.24 C ATOM 500 O GLN A 31 -15.623 -15.271 16.870 1.00 73.14 O ATOM 501 CB GLN A 31 -13.878 -13.550 14.762 1.00 10.12 C ATOM 502 CG GLN A 31 -15.129 -13.687 13.910 1.00 52.23 C ATOM 503 CD GLN A 31 -14.835 -13.607 12.425 1.00 71.54 C ATOM 504 OE1 GLN A 31 -13.862 -12.981 12.005 1.00 4.44 O ATOM 505 NE2 GLN A 31 -15.677 -14.245 11.619 1.00 0.52 N ATOM 0 H GLN A 31 -12.181 -12.803 16.409 1.00 60.14 H new ATOM 0 HA GLN A 31 -15.040 -12.831 16.420 1.00 3.40 H new ATOM 0 HB2 GLN A 31 -13.334 -12.658 14.453 1.00 10.12 H new ATOM 0 HB3 GLN A 31 -13.225 -14.403 14.575 1.00 10.12 H new ATOM 0 HG2 GLN A 31 -15.612 -14.639 14.130 1.00 52.23 H new ATOM 0 HG3 GLN A 31 -15.835 -12.902 14.180 1.00 52.23 H new ATOM 0 HE21 GLN A 31 -16.471 -14.752 12.009 1.00 0.52 H new ATOM 0 HE22 GLN A 31 -15.529 -14.228 10.610 1.00 0.52 H new ATOM 514 N SER A 32 -13.420 -15.560 17.226 1.00 52.23 N ATOM 515 CA SER A 32 -13.573 -16.903 17.771 1.00 22.45 C ATOM 516 C SER A 32 -14.155 -16.854 19.181 1.00 72.43 C ATOM 517 O SER A 32 -14.927 -17.728 19.577 1.00 71.43 O ATOM 518 CB SER A 32 -12.224 -17.625 17.790 1.00 71.53 C ATOM 519 OG SER A 32 -11.272 -16.908 18.555 1.00 3.21 O ATOM 0 H SER A 32 -12.457 -15.226 17.191 1.00 52.23 H new ATOM 0 HA SER A 32 -14.263 -17.452 17.130 1.00 22.45 H new ATOM 0 HB2 SER A 32 -12.349 -18.625 18.205 1.00 71.53 H new ATOM 0 HB3 SER A 32 -11.859 -17.746 16.770 1.00 71.53 H new ATOM 0 HG SER A 32 -11.587 -15.990 18.692 1.00 3.21 H new ATOM 525 N HIS A 33 -13.780 -15.826 19.934 1.00 3.41 N ATOM 526 CA HIS A 33 -14.265 -15.661 21.300 1.00 44.22 C ATOM 527 C HIS A 33 -15.643 -15.007 21.312 1.00 71.03 C ATOM 528 O HIS A 33 -15.932 -14.131 20.496 1.00 40.01 O ATOM 529 CB HIS A 33 -13.281 -14.820 22.115 1.00 54.24 C ATOM 530 CG HIS A 33 -13.375 -15.052 23.591 1.00 14.43 C ATOM 531 ND1 HIS A 33 -12.653 -16.025 24.248 1.00 63.43 N ATOM 532 CD2 HIS A 33 -14.112 -14.428 24.540 1.00 1.22 C ATOM 533 CE1 HIS A 33 -12.942 -15.992 25.536 1.00 0.33 C ATOM 534 NE2 HIS A 33 -13.825 -15.031 25.740 1.00 2.42 N ATOM 0 H HIS A 33 -13.142 -15.094 19.622 1.00 3.41 H new ATOM 0 HA HIS A 33 -14.348 -16.649 21.752 1.00 44.22 H new ATOM 0 HB2 HIS A 33 -12.266 -15.041 21.785 1.00 54.24 H new ATOM 0 HB3 HIS A 33 -13.460 -13.765 21.909 1.00 54.24 H new ATOM 0 HD2 HIS A 33 -14.798 -13.609 24.383 1.00 1.22 H new ATOM 0 HE1 HIS A 33 -12.527 -16.640 26.294 1.00 0.33 H new ATOM 0 HE2 HIS A 33 -14.228 -14.778 26.642 1.00 2.42 H new