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 Set 1.1: A 30 LYS NZ :NH3+ 137:sc= 0.00608 (180deg=0) USER MOD Set 1.2: A 33 HIS : no HD1:sc= -0.781 K(o=-0.77,f=-4.5!) 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 31 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 2.778 0.133 11.269 1.00 23.13 N ATOM 334 CA GLU A 20 1.340 0.370 11.286 1.00 13.42 C ATOM 335 C GLU A 20 0.612 -0.747 12.028 1.00 24.40 C ATOM 336 O GLU A 20 1.111 -1.868 12.126 1.00 20.53 O ATOM 337 CB GLU A 20 0.802 0.483 9.858 1.00 3.40 C ATOM 338 CG GLU A 20 0.690 1.915 9.362 1.00 54.14 C ATOM 339 CD GLU A 20 -0.076 2.022 8.057 1.00 20.40 C ATOM 340 OE1 GLU A 20 -1.106 1.329 7.916 1.00 1.21 O ATOM 341 OE2 GLU A 20 0.354 2.796 7.178 1.00 43.45 O ATOM 0 HA GLU A 20 1.159 1.308 11.810 1.00 13.42 H new ATOM 0 HB2 GLU A 20 1.455 -0.075 9.187 1.00 3.40 H new ATOM 0 HB3 GLU A 20 -0.180 0.013 9.810 1.00 3.40 H new ATOM 0 HG2 GLU A 20 0.194 2.521 10.121 1.00 54.14 H new ATOM 0 HG3 GLU A 20 1.690 2.328 9.227 1.00 54.14 H new ATOM 348 N SER A 21 -0.569 -0.433 12.549 1.00 52.40 N ATOM 349 CA SER A 21 -1.364 -1.408 13.286 1.00 60.11 C ATOM 350 C SER A 21 -2.822 -0.968 13.370 1.00 34.24 C ATOM 351 O SER A 21 -3.309 -0.540 14.417 1.00 23.03 O ATOM 352 CB SER A 21 -0.796 -1.602 14.693 1.00 23.00 C ATOM 353 OG SER A 21 -1.095 -2.895 15.190 1.00 1.23 O ATOM 0 H SER A 21 -0.997 0.490 12.474 1.00 52.40 H new ATOM 0 HA SER A 21 -1.319 -2.356 12.750 1.00 60.11 H new ATOM 0 HB2 SER A 21 0.284 -1.456 14.676 1.00 23.00 H new ATOM 0 HB3 SER A 21 -1.209 -0.847 15.362 1.00 23.00 H new ATOM 0 HG SER A 21 -0.720 -2.994 16.090 1.00 1.23 H new ATOM 359 N PRO A 22 -3.538 -1.076 12.241 1.00 12.41 N ATOM 360 CA PRO A 22 -4.951 -0.695 12.161 1.00 55.45 C ATOM 361 C PRO A 22 -5.854 -1.646 12.939 1.00 63.22 C ATOM 362 O PRO A 22 -5.375 -2.506 13.679 1.00 25.22 O ATOM 363 CB PRO A 22 -5.256 -0.775 10.662 1.00 4.35 C ATOM 364 CG PRO A 22 -4.265 -1.750 10.127 1.00 74.44 C ATOM 365 CD PRO A 22 -3.023 -1.578 10.956 1.00 12.32 C ATOM 0 HA PRO A 22 -5.132 0.288 12.596 1.00 55.45 H new ATOM 0 HB2 PRO A 22 -6.278 -1.110 10.483 1.00 4.35 H new ATOM 0 HB3 PRO A 22 -5.151 0.199 10.184 1.00 4.35 H new ATOM 0 HG2 PRO A 22 -4.643 -2.770 10.199 1.00 74.44 H new ATOM 0 HG3 PRO A 22 -4.060 -1.559 9.074 1.00 74.44 H new ATOM 0 HD2 PRO A 22 -2.488 -2.520 11.078 1.00 12.32 H new ATOM 0 HD3 PRO A 22 -2.329 -0.873 10.498 1.00 12.32 H new ATOM 373 N LEU A 23 -7.161 -1.488 12.767 1.00 53.51 N ATOM 374 CA LEU A 23 -8.131 -2.334 13.453 1.00 15.43 C ATOM 375 C LEU A 23 -8.383 -3.619 12.671 1.00 4.13 C ATOM 376 O LEU A 23 -8.378 -4.712 13.237 1.00 63.33 O ATOM 377 CB LEU A 23 -9.447 -1.578 13.651 1.00 62.21 C ATOM 378 CG LEU A 23 -9.455 -0.522 14.757 1.00 62.22 C ATOM 379 CD1 LEU A 23 -9.013 -1.130 16.079 1.00 61.42 C ATOM 380 CD2 LEU A 23 -8.560 0.650 14.381 1.00 0.04 C ATOM 0 H LEU A 23 -7.574 -0.782 12.158 1.00 53.51 H new ATOM 0 HA LEU A 23 -7.720 -2.598 14.427 1.00 15.43 H new ATOM 0 HB2 LEU A 23 -9.709 -1.092 12.711 1.00 62.21 H new ATOM 0 HB3 LEU A 23 -10.231 -2.304 13.864 1.00 62.21 H new ATOM 0 HG LEU A 23 -10.474 -0.153 14.873 1.00 62.22 H new ATOM 0 HD11 LEU A 23 -9.025 -0.364 16.854 1.00 61.42 H new ATOM 0 HD12 LEU A 23 -9.694 -1.936 16.355 1.00 61.42 H new ATOM 0 HD13 LEU A 23 -8.003 -1.527 15.977 1.00 61.42 H new ATOM 0 HD21 LEU A 23 -8.578 1.392 15.179 1.00 0.04 H new ATOM 0 HD22 LEU A 23 -7.539 0.296 14.237 1.00 0.04 H new ATOM 0 HD23 LEU A 23 -8.921 1.102 13.457 1.00 0.04 H new ATOM 392 N SER A 24 -8.600 -3.479 11.367 1.00 22.44 N ATOM 393 CA SER A 24 -8.854 -4.629 10.507 1.00 33.35 C ATOM 394 C SER A 24 -7.774 -5.691 10.687 1.00 63.33 C ATOM 395 O SER A 24 -8.029 -6.885 10.527 1.00 25.03 O ATOM 396 CB SER A 24 -8.919 -4.193 9.043 1.00 65.05 C ATOM 397 OG SER A 24 -8.564 -5.258 8.177 1.00 2.23 O ATOM 0 H SER A 24 -8.605 -2.581 10.883 1.00 22.44 H new ATOM 0 HA SER A 24 -9.813 -5.060 10.792 1.00 33.35 H new ATOM 0 HB2 SER A 24 -9.926 -3.849 8.807 1.00 65.05 H new ATOM 0 HB3 SER A 24 -8.248 -3.350 8.881 1.00 65.05 H new ATOM 0 HG SER A 24 -8.615 -4.954 7.247 1.00 2.23 H new ATOM 403 N SER A 25 -6.566 -5.247 11.019 1.00 22.33 N ATOM 404 CA SER A 25 -5.444 -6.158 11.217 1.00 72.12 C ATOM 405 C SER A 25 -5.808 -7.261 12.206 1.00 2.03 C ATOM 406 O SER A 25 -5.445 -8.422 12.019 1.00 31.50 O ATOM 407 CB SER A 25 -4.219 -5.391 11.718 1.00 31.00 C ATOM 408 OG SER A 25 -3.022 -6.081 11.404 1.00 22.03 O ATOM 0 H SER A 25 -6.339 -4.262 11.157 1.00 22.33 H new ATOM 0 HA SER A 25 -5.208 -6.618 10.258 1.00 72.12 H new ATOM 0 HB2 SER A 25 -4.199 -4.398 11.269 1.00 31.00 H new ATOM 0 HB3 SER A 25 -4.290 -5.251 12.797 1.00 31.00 H new ATOM 0 HG SER A 25 -2.254 -5.570 11.733 1.00 22.03 H new ATOM 414 N ASP A 26 -6.526 -6.888 13.260 1.00 73.54 N ATOM 415 CA ASP A 26 -6.941 -7.845 14.279 1.00 2.04 C ATOM 416 C ASP A 26 -8.249 -8.524 13.888 1.00 74.24 C ATOM 417 O ASP A 26 -8.529 -9.646 14.310 1.00 3.31 O ATOM 418 CB ASP A 26 -7.099 -7.146 15.630 1.00 13.25 C ATOM 419 CG ASP A 26 -7.479 -8.108 16.739 1.00 11.31 C ATOM 420 OD1 ASP A 26 -8.692 -8.304 16.965 1.00 23.31 O ATOM 421 OD2 ASP A 26 -6.564 -8.665 17.380 1.00 3.41 O ATOM 0 H ASP A 26 -6.832 -5.930 13.431 1.00 73.54 H new ATOM 0 HA ASP A 26 -6.168 -8.609 14.361 1.00 2.04 H new ATOM 0 HB2 ASP A 26 -6.165 -6.648 15.889 1.00 13.25 H new ATOM 0 HB3 ASP A 26 -7.861 -6.371 15.548 1.00 13.25 H new ATOM 426 N ALA A 27 -9.048 -7.836 13.078 1.00 30.22 N ATOM 427 CA ALA A 27 -10.326 -8.373 12.629 1.00 74.32 C ATOM 428 C ALA A 27 -10.134 -9.672 11.853 1.00 40.34 C ATOM 429 O ALA A 27 -11.058 -10.476 11.731 1.00 15.04 O ATOM 430 CB ALA A 27 -11.058 -7.349 11.774 1.00 12.14 C ATOM 0 H ALA A 27 -8.832 -6.906 12.720 1.00 30.22 H new ATOM 0 HA ALA A 27 -10.929 -8.592 13.510 1.00 74.32 H new ATOM 0 HB1 ALA A 27 -12.011 -7.764 11.446 1.00 12.14 H new ATOM 0 HB2 ALA A 27 -11.237 -6.447 12.360 1.00 12.14 H new ATOM 0 HB3 ALA A 27 -10.451 -7.101 10.903 1.00 12.14 H new ATOM 436 N ILE A 28 -8.929 -9.869 11.329 1.00 70.34 N ATOM 437 CA ILE A 28 -8.616 -11.071 10.565 1.00 55.55 C ATOM 438 C ILE A 28 -8.870 -12.328 11.389 1.00 74.01 C ATOM 439 O ILE A 28 -9.125 -13.401 10.842 1.00 65.33 O ATOM 440 CB ILE A 28 -7.152 -11.070 10.088 1.00 2.43 C ATOM 441 CG1 ILE A 28 -6.870 -9.829 9.238 1.00 2.04 C ATOM 442 CG2 ILE A 28 -6.850 -12.337 9.302 1.00 3.33 C ATOM 443 CD1 ILE A 28 -7.741 -9.731 8.005 1.00 4.54 C ATOM 0 H ILE A 28 -8.154 -9.212 11.419 1.00 70.34 H new ATOM 0 HA ILE A 28 -9.273 -11.071 9.695 1.00 55.55 H new ATOM 0 HB ILE A 28 -6.501 -11.044 10.962 1.00 2.43 H new ATOM 0 HG12 ILE A 28 -7.018 -8.939 9.849 1.00 2.04 H new ATOM 0 HG13 ILE A 28 -5.823 -9.837 8.934 1.00 2.04 H new ATOM 0 HG21 ILE A 28 -5.811 -12.321 8.972 1.00 3.33 H new ATOM 0 HG22 ILE A 28 -7.016 -13.207 9.937 1.00 3.33 H new ATOM 0 HG23 ILE A 28 -7.506 -12.391 8.433 1.00 3.33 H new ATOM 0 HD11 ILE A 28 -7.486 -8.828 7.451 1.00 4.54 H new ATOM 0 HD12 ILE A 28 -7.576 -10.603 7.373 1.00 4.54 H new ATOM 0 HD13 ILE A 28 -8.789 -9.691 8.302 1.00 4.54 H new ATOM 455 N PHE A 29 -8.802 -12.188 12.709 1.00 42.44 N ATOM 456 CA PHE A 29 -9.025 -13.312 13.610 1.00 72.13 C ATOM 457 C PHE A 29 -10.463 -13.323 14.120 1.00 52.10 C ATOM 458 O PHE A 29 -10.892 -14.266 14.785 1.00 64.42 O ATOM 459 CB PHE A 29 -8.054 -13.248 14.790 1.00 23.01 C ATOM 460 CG PHE A 29 -7.777 -14.587 15.412 1.00 1.11 C ATOM 461 CD1 PHE A 29 -6.745 -15.384 14.943 1.00 54.25 C ATOM 462 CD2 PHE A 29 -8.549 -15.049 16.466 1.00 2.30 C ATOM 463 CE1 PHE A 29 -6.488 -16.616 15.513 1.00 63.21 C ATOM 464 CE2 PHE A 29 -8.296 -16.280 17.041 1.00 44.14 C ATOM 465 CZ PHE A 29 -7.265 -17.065 16.563 1.00 63.23 C ATOM 0 H PHE A 29 -8.594 -11.307 13.178 1.00 42.44 H new ATOM 0 HA PHE A 29 -8.848 -14.232 13.053 1.00 72.13 H new ATOM 0 HB2 PHE A 29 -7.114 -12.811 14.453 1.00 23.01 H new ATOM 0 HB3 PHE A 29 -8.461 -12.581 15.550 1.00 23.01 H new ATOM 0 HD1 PHE A 29 -6.134 -15.038 14.122 1.00 54.25 H new ATOM 0 HD2 PHE A 29 -9.358 -14.440 16.842 1.00 2.30 H new ATOM 0 HE1 PHE A 29 -5.680 -17.227 15.138 1.00 63.21 H new ATOM 0 HE2 PHE A 29 -8.904 -16.628 17.863 1.00 44.14 H new ATOM 0 HZ PHE A 29 -7.067 -18.028 17.009 1.00 63.23 H new ATOM 475 N LYS A 30 -11.204 -12.266 13.804 1.00 34.25 N ATOM 476 CA LYS A 30 -12.595 -12.152 14.229 1.00 4.10 C ATOM 477 C LYS A 30 -13.400 -13.371 13.790 1.00 44.22 C ATOM 478 O LYS A 30 -14.425 -13.696 14.387 1.00 10.04 O ATOM 479 CB LYS A 30 -13.222 -10.879 13.655 1.00 63.40 C ATOM 480 CG LYS A 30 -13.802 -11.062 12.263 1.00 13.24 C ATOM 481 CD LYS A 30 -15.278 -11.421 12.317 1.00 1.44 C ATOM 482 CE LYS A 30 -16.154 -10.177 12.326 1.00 22.14 C ATOM 483 NZ LYS A 30 -17.601 -10.517 12.233 1.00 64.22 N ATOM 0 H LYS A 30 -10.865 -11.476 13.255 1.00 34.25 H new ATOM 0 HA LYS A 30 -12.613 -12.100 15.318 1.00 4.10 H new ATOM 0 HB2 LYS A 30 -14.010 -10.538 14.326 1.00 63.40 H new ATOM 0 HB3 LYS A 30 -12.467 -10.094 13.625 1.00 63.40 H new ATOM 0 HG2 LYS A 30 -13.670 -10.144 11.689 1.00 13.24 H new ATOM 0 HG3 LYS A 30 -13.255 -11.846 11.740 1.00 13.24 H new ATOM 0 HD2 LYS A 30 -15.534 -12.042 11.458 1.00 1.44 H new ATOM 0 HD3 LYS A 30 -15.477 -12.014 13.210 1.00 1.44 H new ATOM 0 HE2 LYS A 30 -15.972 -9.611 13.240 1.00 22.14 H new ATOM 0 HE3 LYS A 30 -15.878 -9.532 11.491 1.00 22.14 H new ATOM 0 HZ1 LYS A 30 -18.139 -9.929 12.901 1.00 64.22 H new ATOM 0 HZ2 LYS A 30 -17.938 -10.339 11.265 1.00 64.22 H new ATOM 0 HZ3 LYS A 30 -17.738 -11.521 12.468 1.00 64.22 H new ATOM 497 N GLN A 31 -12.927 -14.041 12.744 1.00 51.23 N ATOM 498 CA GLN A 31 -13.604 -15.224 12.226 1.00 23.21 C ATOM 499 C GLN A 31 -13.757 -16.283 13.313 1.00 1.23 C ATOM 500 O GLN A 31 -14.666 -17.111 13.263 1.00 20.20 O ATOM 501 CB GLN A 31 -12.830 -15.802 11.040 1.00 24.42 C ATOM 502 CG GLN A 31 -11.414 -16.232 11.389 1.00 22.11 C ATOM 503 CD GLN A 31 -10.721 -16.945 10.244 1.00 15.03 C ATOM 504 OE1 GLN A 31 -10.771 -16.497 9.098 1.00 24.04 O ATOM 505 NE2 GLN A 31 -10.071 -18.062 10.549 1.00 43.31 N ATOM 0 H GLN A 31 -12.078 -13.785 12.239 1.00 51.23 H new ATOM 0 HA GLN A 31 -14.598 -14.926 11.892 1.00 23.21 H new ATOM 0 HB2 GLN A 31 -13.374 -16.660 10.645 1.00 24.42 H new ATOM 0 HB3 GLN A 31 -12.789 -15.057 10.246 1.00 24.42 H new ATOM 0 HG2 GLN A 31 -10.831 -15.355 11.672 1.00 22.11 H new ATOM 0 HG3 GLN A 31 -11.442 -16.890 12.258 1.00 22.11 H new ATOM 0 HE21 GLN A 31 -10.056 -18.396 11.513 1.00 43.31 H new ATOM 0 HE22 GLN A 31 -9.587 -18.586 9.820 1.00 43.31 H new ATOM 514 N SER A 32 -12.862 -16.250 14.295 1.00 5.52 N ATOM 515 CA SER A 32 -12.895 -17.209 15.393 1.00 42.02 C ATOM 516 C SER A 32 -14.240 -17.167 16.111 1.00 52.51 C ATOM 517 O SER A 32 -14.670 -18.154 16.707 1.00 32.43 O ATOM 518 CB SER A 32 -11.765 -16.921 16.384 1.00 35.20 C ATOM 519 OG SER A 32 -11.853 -17.768 17.517 1.00 14.20 O ATOM 0 H SER A 32 -12.105 -15.569 14.353 1.00 5.52 H new ATOM 0 HA SER A 32 -12.757 -18.206 14.976 1.00 42.02 H new ATOM 0 HB2 SER A 32 -10.802 -17.063 15.894 1.00 35.20 H new ATOM 0 HB3 SER A 32 -11.811 -15.879 16.700 1.00 35.20 H new ATOM 0 HG SER A 32 -11.119 -17.566 18.134 1.00 14.20 H new ATOM 525 N HIS A 33 -14.901 -16.015 16.049 1.00 2.41 N ATOM 526 CA HIS A 33 -16.198 -15.842 16.693 1.00 53.13 C ATOM 527 C HIS A 33 -17.165 -16.944 16.271 1.00 70.33 C ATOM 528 O HIS A 33 -17.739 -17.635 17.113 1.00 30.40 O ATOM 529 CB HIS A 33 -16.785 -14.473 16.346 1.00 22.14 C ATOM 530 CG HIS A 33 -17.278 -14.372 14.936 1.00 71.32 C ATOM 531 ND1 HIS A 33 -16.776 -15.139 13.906 1.00 24.51 N ATOM 532 CD2 HIS A 33 -18.236 -13.589 14.387 1.00 61.23 C ATOM 533 CE1 HIS A 33 -17.402 -14.831 12.784 1.00 24.44 C ATOM 534 NE2 HIS A 33 -18.293 -13.893 13.049 1.00 71.42 N ATOM 0 H HIS A 33 -14.560 -15.188 15.559 1.00 2.41 H new ATOM 0 HA HIS A 33 -16.052 -15.904 17.771 1.00 53.13 H new ATOM 0 HB2 HIS A 33 -17.609 -14.257 17.026 1.00 22.14 H new ATOM 0 HB3 HIS A 33 -16.026 -13.709 16.512 1.00 22.14 H new ATOM 0 HD2 HIS A 33 -18.843 -12.861 14.905 1.00 61.23 H new ATOM 0 HE1 HIS A 33 -17.217 -15.271 11.815 1.00 24.44 H new ATOM 0 HE2 HIS A 33 -18.922 -13.464 12.370 1.00 71.42 H new