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 62:sc= 0.264 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -150:sc= -0.309 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.394 X(o=-0.39,f=-0.67) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 333 N GLU A 20 2.804 -1.646 10.531 1.00 4.51 N ATOM 334 CA GLU A 20 1.547 -1.067 10.989 1.00 55.14 C ATOM 335 C GLU A 20 0.658 -2.131 11.626 1.00 21.22 C ATOM 336 O GLU A 20 0.397 -3.176 11.030 1.00 51.24 O ATOM 337 CB GLU A 20 0.810 -0.404 9.822 1.00 24.14 C ATOM 338 CG GLU A 20 0.123 0.898 10.198 1.00 44.24 C ATOM 339 CD GLU A 20 -0.676 0.787 11.481 1.00 13.31 C ATOM 340 OE1 GLU A 20 -1.894 0.523 11.400 1.00 72.15 O ATOM 341 OE2 GLU A 20 -0.085 0.965 12.566 1.00 30.05 O ATOM 0 HA GLU A 20 1.777 -0.312 11.741 1.00 55.14 H new ATOM 0 HB2 GLU A 20 1.520 -0.212 9.017 1.00 24.14 H new ATOM 0 HB3 GLU A 20 0.066 -1.098 9.432 1.00 24.14 H new ATOM 0 HG2 GLU A 20 0.873 1.681 10.308 1.00 44.24 H new ATOM 0 HG3 GLU A 20 -0.539 1.202 9.387 1.00 44.24 H new ATOM 348 N SER A 21 0.197 -1.858 12.843 1.00 44.13 N ATOM 349 CA SER A 21 -0.658 -2.793 13.564 1.00 51.00 C ATOM 350 C SER A 21 -2.035 -2.187 13.815 1.00 13.50 C ATOM 351 O SER A 21 -2.397 -1.848 14.942 1.00 4.42 O ATOM 352 CB SER A 21 -0.012 -3.187 14.893 1.00 3.15 C ATOM 353 OG SER A 21 0.300 -2.042 15.668 1.00 0.10 O ATOM 0 H SER A 21 0.402 -0.997 13.350 1.00 44.13 H new ATOM 0 HA SER A 21 -0.779 -3.685 12.949 1.00 51.00 H new ATOM 0 HB2 SER A 21 -0.688 -3.835 15.451 1.00 3.15 H new ATOM 0 HB3 SER A 21 0.896 -3.760 14.704 1.00 3.15 H new ATOM 0 HG SER A 21 -0.525 -1.560 15.887 1.00 0.10 H new ATOM 359 N PRO A 22 -2.824 -2.046 12.739 1.00 1.22 N ATOM 360 CA PRO A 22 -4.174 -1.480 12.816 1.00 32.41 C ATOM 361 C PRO A 22 -5.151 -2.407 13.532 1.00 2.04 C ATOM 362 O PRO A 22 -4.751 -3.414 14.118 1.00 60.43 O ATOM 363 CB PRO A 22 -4.574 -1.315 11.348 1.00 45.24 C ATOM 364 CG PRO A 22 -3.759 -2.326 10.617 1.00 1.22 C ATOM 365 CD PRO A 22 -2.458 -2.428 11.365 1.00 33.30 C ATOM 0 HA PRO A 22 -4.194 -0.550 13.385 1.00 32.41 H new ATOM 0 HB2 PRO A 22 -5.641 -1.489 11.206 1.00 45.24 H new ATOM 0 HB3 PRO A 22 -4.366 -0.306 10.992 1.00 45.24 H new ATOM 0 HG2 PRO A 22 -4.268 -3.289 10.586 1.00 1.22 H new ATOM 0 HG3 PRO A 22 -3.592 -2.020 9.584 1.00 1.22 H new ATOM 0 HD2 PRO A 22 -2.049 -3.437 11.324 1.00 33.30 H new ATOM 0 HD3 PRO A 22 -1.702 -1.761 10.950 1.00 33.30 H new ATOM 373 N LEU A 23 -6.432 -2.061 13.482 1.00 13.12 N ATOM 374 CA LEU A 23 -7.467 -2.863 14.126 1.00 10.43 C ATOM 375 C LEU A 23 -7.890 -4.025 13.234 1.00 64.22 C ATOM 376 O LEU A 23 -7.846 -5.184 13.645 1.00 20.44 O ATOM 377 CB LEU A 23 -8.681 -1.993 14.459 1.00 44.21 C ATOM 378 CG LEU A 23 -8.550 -1.104 15.696 1.00 14.13 C ATOM 379 CD1 LEU A 23 -8.220 -1.941 16.922 1.00 11.13 C ATOM 380 CD2 LEU A 23 -7.490 -0.035 15.476 1.00 23.31 C ATOM 0 H LEU A 23 -6.780 -1.231 13.002 1.00 13.12 H new ATOM 0 HA LEU A 23 -7.054 -3.270 15.049 1.00 10.43 H new ATOM 0 HB2 LEU A 23 -8.894 -1.357 13.600 1.00 44.21 H new ATOM 0 HB3 LEU A 23 -9.544 -2.645 14.594 1.00 44.21 H new ATOM 0 HG LEU A 23 -9.506 -0.609 15.866 1.00 14.13 H new ATOM 0 HD11 LEU A 23 -8.131 -1.291 17.793 1.00 11.13 H new ATOM 0 HD12 LEU A 23 -9.015 -2.667 17.091 1.00 11.13 H new ATOM 0 HD13 LEU A 23 -7.278 -2.465 16.762 1.00 11.13 H new ATOM 0 HD21 LEU A 23 -7.411 0.588 16.367 1.00 23.31 H new ATOM 0 HD22 LEU A 23 -6.529 -0.510 15.279 1.00 23.31 H new ATOM 0 HD23 LEU A 23 -7.769 0.585 14.624 1.00 23.31 H new ATOM 392 N SER A 24 -8.297 -3.707 12.009 1.00 5.22 N ATOM 393 CA SER A 24 -8.728 -4.725 11.058 1.00 14.44 C ATOM 394 C SER A 24 -7.682 -5.827 10.930 1.00 64.11 C ATOM 395 O SER A 24 -8.012 -6.985 10.674 1.00 43.00 O ATOM 396 CB SER A 24 -8.993 -4.095 9.690 1.00 42.34 C ATOM 397 OG SER A 24 -7.881 -3.330 9.257 1.00 61.24 O ATOM 0 H SER A 24 -8.337 -2.752 11.652 1.00 5.22 H new ATOM 0 HA SER A 24 -9.652 -5.168 11.431 1.00 14.44 H new ATOM 0 HB2 SER A 24 -9.206 -4.877 8.961 1.00 42.34 H new ATOM 0 HB3 SER A 24 -9.877 -3.459 9.744 1.00 42.34 H new ATOM 0 HG SER A 24 -8.075 -2.939 8.379 1.00 61.24 H new ATOM 403 N SER A 25 -6.417 -5.458 11.110 1.00 54.14 N ATOM 404 CA SER A 25 -5.320 -6.413 11.010 1.00 35.52 C ATOM 405 C SER A 25 -5.569 -7.621 11.909 1.00 61.00 C ATOM 406 O SER A 25 -5.131 -8.732 11.610 1.00 43.01 O ATOM 407 CB SER A 25 -3.998 -5.745 11.389 1.00 4.12 C ATOM 408 OG SER A 25 -3.252 -5.398 10.235 1.00 73.22 O ATOM 0 H SER A 25 -6.127 -4.504 11.326 1.00 54.14 H new ATOM 0 HA SER A 25 -5.262 -6.756 9.977 1.00 35.52 H new ATOM 0 HB2 SER A 25 -4.195 -4.851 11.981 1.00 4.12 H new ATOM 0 HB3 SER A 25 -3.413 -6.419 12.015 1.00 4.12 H new ATOM 0 HG SER A 25 -2.295 -5.430 10.442 1.00 73.22 H new ATOM 414 N ASP A 26 -6.275 -7.395 13.011 1.00 4.44 N ATOM 415 CA ASP A 26 -6.583 -8.463 13.955 1.00 73.13 C ATOM 416 C ASP A 26 -7.851 -9.204 13.541 1.00 51.30 C ATOM 417 O ASP A 26 -8.000 -10.396 13.806 1.00 25.20 O ATOM 418 CB ASP A 26 -6.747 -7.895 15.365 1.00 24.55 C ATOM 419 CG ASP A 26 -5.455 -7.318 15.910 1.00 30.24 C ATOM 420 OD1 ASP A 26 -5.503 -6.232 16.526 1.00 71.23 O ATOM 421 OD2 ASP A 26 -4.396 -7.953 15.722 1.00 12.34 O ATOM 0 H ASP A 26 -6.645 -6.481 13.273 1.00 4.44 H new ATOM 0 HA ASP A 26 -5.753 -9.169 13.951 1.00 73.13 H new ATOM 0 HB2 ASP A 26 -7.512 -7.119 15.354 1.00 24.55 H new ATOM 0 HB3 ASP A 26 -7.100 -8.682 16.032 1.00 24.55 H new ATOM 426 N ALA A 27 -8.763 -8.488 12.891 1.00 61.01 N ATOM 427 CA ALA A 27 -10.017 -9.077 12.440 1.00 75.40 C ATOM 428 C ALA A 27 -9.767 -10.228 11.471 1.00 44.32 C ATOM 429 O ALA A 27 -10.595 -11.129 11.334 1.00 1.54 O ATOM 430 CB ALA A 27 -10.894 -8.018 11.789 1.00 35.11 C ATOM 0 H ALA A 27 -8.656 -7.499 12.665 1.00 61.01 H new ATOM 0 HA ALA A 27 -10.535 -9.477 13.312 1.00 75.40 H new ATOM 0 HB1 ALA A 27 -11.827 -8.472 11.457 1.00 35.11 H new ATOM 0 HB2 ALA A 27 -11.110 -7.231 12.511 1.00 35.11 H new ATOM 0 HB3 ALA A 27 -10.373 -7.591 10.932 1.00 35.11 H new ATOM 436 N ILE A 28 -8.620 -10.190 10.800 1.00 73.43 N ATOM 437 CA ILE A 28 -8.261 -11.230 9.844 1.00 73.34 C ATOM 438 C ILE A 28 -8.379 -12.616 10.469 1.00 60.23 C ATOM 439 O ILE A 28 -8.706 -13.590 9.790 1.00 53.44 O ATOM 440 CB ILE A 28 -6.828 -11.038 9.315 1.00 63.14 C ATOM 441 CG1 ILE A 28 -6.678 -9.656 8.676 1.00 45.21 C ATOM 442 CG2 ILE A 28 -6.482 -12.130 8.314 1.00 65.51 C ATOM 443 CD1 ILE A 28 -7.541 -9.460 7.449 1.00 24.11 C ATOM 0 H ILE A 28 -7.924 -9.451 10.901 1.00 73.43 H new ATOM 0 HA ILE A 28 -8.960 -11.149 9.012 1.00 73.34 H new ATOM 0 HB ILE A 28 -6.135 -11.108 10.153 1.00 63.14 H new ATOM 0 HG12 ILE A 28 -6.931 -8.894 9.414 1.00 45.21 H new ATOM 0 HG13 ILE A 28 -5.634 -9.502 8.404 1.00 45.21 H new ATOM 0 HG21 ILE A 28 -5.466 -11.980 7.949 1.00 65.51 H new ATOM 0 HG22 ILE A 28 -6.554 -13.104 8.798 1.00 65.51 H new ATOM 0 HG23 ILE A 28 -7.178 -12.089 7.476 1.00 65.51 H new ATOM 0 HD11 ILE A 28 -7.383 -8.458 7.049 1.00 24.11 H new ATOM 0 HD12 ILE A 28 -7.273 -10.199 6.694 1.00 24.11 H new ATOM 0 HD13 ILE A 28 -8.590 -9.582 7.719 1.00 24.11 H new ATOM 455 N PHE A 29 -8.111 -12.698 11.768 1.00 54.12 N ATOM 456 CA PHE A 29 -8.188 -13.965 12.486 1.00 50.21 C ATOM 457 C PHE A 29 -9.621 -14.258 12.920 1.00 72.20 C ATOM 458 O PHE A 29 -10.016 -15.416 13.057 1.00 31.25 O ATOM 459 CB PHE A 29 -7.268 -13.939 13.708 1.00 11.13 C ATOM 460 CG PHE A 29 -6.927 -15.305 14.231 1.00 34.12 C ATOM 461 CD1 PHE A 29 -5.732 -15.915 13.887 1.00 3.32 C ATOM 462 CD2 PHE A 29 -7.803 -15.980 15.066 1.00 12.14 C ATOM 463 CE1 PHE A 29 -5.415 -17.172 14.367 1.00 41.31 C ATOM 464 CE2 PHE A 29 -7.492 -17.237 15.549 1.00 4.35 C ATOM 465 CZ PHE A 29 -6.297 -17.834 15.198 1.00 4.14 C ATOM 0 H PHE A 29 -7.839 -11.902 12.345 1.00 54.12 H new ATOM 0 HA PHE A 29 -7.863 -14.757 11.811 1.00 50.21 H new ATOM 0 HB2 PHE A 29 -6.347 -13.418 13.448 1.00 11.13 H new ATOM 0 HB3 PHE A 29 -7.747 -13.364 14.501 1.00 11.13 H new ATOM 0 HD1 PHE A 29 -5.039 -15.402 13.236 1.00 3.32 H new ATOM 0 HD2 PHE A 29 -8.739 -15.519 15.343 1.00 12.14 H new ATOM 0 HE1 PHE A 29 -4.479 -17.636 14.092 1.00 41.31 H new ATOM 0 HE2 PHE A 29 -8.183 -17.752 16.200 1.00 4.35 H new ATOM 0 HZ PHE A 29 -6.053 -18.817 15.573 1.00 4.14 H new ATOM 475 N LYS A 30 -10.396 -13.200 13.135 1.00 30.42 N ATOM 476 CA LYS A 30 -11.786 -13.342 13.553 1.00 3.31 C ATOM 477 C LYS A 30 -12.551 -14.252 12.598 1.00 31.32 C ATOM 478 O LYS A 30 -13.515 -14.909 12.992 1.00 43.31 O ATOM 479 CB LYS A 30 -12.462 -11.970 13.619 1.00 61.40 C ATOM 480 CG LYS A 30 -13.884 -12.018 14.151 1.00 62.30 C ATOM 481 CD LYS A 30 -14.532 -10.644 14.134 1.00 72.21 C ATOM 482 CE LYS A 30 -15.635 -10.535 15.176 1.00 62.20 C ATOM 483 NZ LYS A 30 -16.959 -10.940 14.627 1.00 24.22 N ATOM 0 H LYS A 30 -10.085 -12.235 13.027 1.00 30.42 H new ATOM 0 HA LYS A 30 -11.797 -13.794 14.545 1.00 3.31 H new ATOM 0 HB2 LYS A 30 -11.868 -11.312 14.253 1.00 61.40 H new ATOM 0 HB3 LYS A 30 -12.471 -11.530 12.622 1.00 61.40 H new ATOM 0 HG2 LYS A 30 -14.476 -12.708 13.549 1.00 62.30 H new ATOM 0 HG3 LYS A 30 -13.880 -12.407 15.169 1.00 62.30 H new ATOM 0 HD2 LYS A 30 -13.776 -9.882 14.322 1.00 72.21 H new ATOM 0 HD3 LYS A 30 -14.944 -10.447 13.144 1.00 72.21 H new ATOM 0 HE2 LYS A 30 -15.389 -11.163 16.032 1.00 62.20 H new ATOM 0 HE3 LYS A 30 -15.691 -9.509 15.539 1.00 62.20 H new ATOM 0 HZ1 LYS A 30 -17.684 -10.852 15.368 1.00 24.22 H new ATOM 0 HZ2 LYS A 30 -17.206 -10.324 13.826 1.00 24.22 H new ATOM 0 HZ3 LYS A 30 -16.913 -11.927 14.303 1.00 24.22 H new ATOM 497 N GLN A 31 -12.114 -14.287 11.343 1.00 35.24 N ATOM 498 CA GLN A 31 -12.759 -15.119 10.334 1.00 50.54 C ATOM 499 C GLN A 31 -12.890 -16.559 10.817 1.00 14.03 C ATOM 500 O GLN A 31 -13.855 -17.249 10.487 1.00 24.43 O ATOM 501 CB GLN A 31 -11.966 -15.077 9.026 1.00 23.34 C ATOM 502 CG GLN A 31 -10.637 -15.812 9.098 1.00 62.01 C ATOM 503 CD GLN A 31 -9.805 -15.636 7.843 1.00 63.41 C ATOM 504 OE1 GLN A 31 -9.456 -14.517 7.467 1.00 54.14 O ATOM 505 NE2 GLN A 31 -9.481 -16.745 7.187 1.00 3.22 N ATOM 0 H GLN A 31 -11.317 -13.750 11.001 1.00 35.24 H new ATOM 0 HA GLN A 31 -13.759 -14.723 10.158 1.00 50.54 H new ATOM 0 HB2 GLN A 31 -12.570 -15.512 8.230 1.00 23.34 H new ATOM 0 HB3 GLN A 31 -11.783 -14.037 8.755 1.00 23.34 H new ATOM 0 HG2 GLN A 31 -10.072 -15.451 9.957 1.00 62.01 H new ATOM 0 HG3 GLN A 31 -10.822 -16.874 9.261 1.00 62.01 H new ATOM 0 HE21 GLN A 31 -9.792 -17.652 7.534 1.00 3.22 H new ATOM 0 HE22 GLN A 31 -8.922 -16.689 6.336 1.00 3.22 H new ATOM 514 N SER A 32 -11.914 -17.006 11.601 1.00 74.31 N ATOM 515 CA SER A 32 -11.919 -18.366 12.127 1.00 61.43 C ATOM 516 C SER A 32 -12.689 -18.438 13.442 1.00 54.14 C ATOM 517 O SER A 32 -13.339 -19.441 13.740 1.00 10.42 O ATOM 518 CB SER A 32 -10.486 -18.860 12.335 1.00 61.13 C ATOM 519 OG SER A 32 -10.471 -20.180 12.849 1.00 30.43 O ATOM 0 H SER A 32 -11.110 -16.446 11.886 1.00 74.31 H new ATOM 0 HA SER A 32 -12.416 -19.008 11.400 1.00 61.43 H new ATOM 0 HB2 SER A 32 -9.946 -18.829 11.388 1.00 61.13 H new ATOM 0 HB3 SER A 32 -9.964 -18.193 13.021 1.00 61.13 H new ATOM 0 HG SER A 32 -9.544 -20.473 12.971 1.00 30.43 H new ATOM 525 N HIS A 33 -12.612 -17.366 14.225 1.00 71.44 N ATOM 526 CA HIS A 33 -13.302 -17.306 15.508 1.00 33.11 C ATOM 527 C HIS A 33 -14.742 -16.835 15.329 1.00 12.51 C ATOM 528 O HIS A 33 -15.043 -15.652 15.495 1.00 32.01 O ATOM 529 CB HIS A 33 -12.563 -16.371 16.465 1.00 25.24 C ATOM 530 CG HIS A 33 -12.820 -16.668 17.911 1.00 42.13 C ATOM 531 ND1 HIS A 33 -12.695 -15.723 18.907 1.00 44.20 N ATOM 532 CD2 HIS A 33 -13.199 -17.813 18.526 1.00 52.54 C ATOM 533 CE1 HIS A 33 -12.984 -16.274 20.072 1.00 11.33 C ATOM 534 NE2 HIS A 33 -13.294 -17.541 19.868 1.00 31.34 N ATOM 0 H HIS A 33 -12.079 -16.528 13.993 1.00 71.44 H new ATOM 0 HA HIS A 33 -13.317 -18.310 15.932 1.00 33.11 H new ATOM 0 HB2 HIS A 33 -11.492 -16.440 16.273 1.00 25.24 H new ATOM 0 HB3 HIS A 33 -12.858 -15.343 16.256 1.00 25.24 H new ATOM 0 HD2 HIS A 33 -13.391 -18.763 18.050 1.00 52.54 H new ATOM 0 HE1 HIS A 33 -12.969 -15.773 21.029 1.00 11.33 H new ATOM 0 HE2 HIS A 33 -13.561 -18.210 20.591 1.00 31.34 H new