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 22:sc= 1.33 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+ 153:sc= -0.148 (180deg=-0.629) USER MOD Single : A 31 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.053) 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 3.211 0.904 9.236 1.00 52.41 N ATOM 334 CA GLU A 20 1.907 0.656 9.840 1.00 1.42 C ATOM 335 C GLU A 20 1.973 -0.518 10.812 1.00 34.12 C ATOM 336 O GLU A 20 2.768 -1.441 10.635 1.00 0.30 O ATOM 337 CB GLU A 20 0.863 0.379 8.757 1.00 33.51 C ATOM 338 CG GLU A 20 -0.539 0.829 9.133 1.00 21.22 C ATOM 339 CD GLU A 20 -0.727 2.327 8.996 1.00 2.20 C ATOM 340 OE1 GLU A 20 0.272 3.065 9.132 1.00 30.42 O ATOM 341 OE2 GLU A 20 -1.872 2.762 8.753 1.00 44.41 O ATOM 0 HA GLU A 20 1.616 1.548 10.394 1.00 1.42 H new ATOM 0 HB2 GLU A 20 1.163 0.883 7.838 1.00 33.51 H new ATOM 0 HB3 GLU A 20 0.847 -0.690 8.544 1.00 33.51 H new ATOM 0 HG2 GLU A 20 -1.263 0.316 8.500 1.00 21.22 H new ATOM 0 HG3 GLU A 20 -0.748 0.533 10.161 1.00 21.22 H new ATOM 348 N SER A 21 1.131 -0.476 11.840 1.00 52.20 N ATOM 349 CA SER A 21 1.095 -1.533 12.843 1.00 23.52 C ATOM 350 C SER A 21 -0.129 -1.389 13.742 1.00 72.13 C ATOM 351 O SER A 21 -0.029 -1.056 14.923 1.00 65.42 O ATOM 352 CB SER A 21 2.369 -1.505 13.690 1.00 63.43 C ATOM 353 OG SER A 21 3.424 -2.200 13.047 1.00 21.21 O ATOM 0 H SER A 21 0.464 0.279 12.000 1.00 52.20 H new ATOM 0 HA SER A 21 1.032 -2.489 12.324 1.00 23.52 H new ATOM 0 HB2 SER A 21 2.667 -0.472 13.871 1.00 63.43 H new ATOM 0 HB3 SER A 21 2.173 -1.955 14.663 1.00 63.43 H new ATOM 0 HG SER A 21 3.242 -2.255 12.086 1.00 21.21 H new ATOM 359 N PRO A 22 -1.315 -1.645 13.170 1.00 71.22 N ATOM 360 CA PRO A 22 -2.583 -1.551 13.900 1.00 62.20 C ATOM 361 C PRO A 22 -2.736 -2.655 14.940 1.00 22.35 C ATOM 362 O PRO A 22 -1.853 -3.500 15.099 1.00 10.31 O ATOM 363 CB PRO A 22 -3.637 -1.702 12.801 1.00 73.53 C ATOM 364 CG PRO A 22 -2.953 -2.468 11.722 1.00 64.23 C ATOM 365 CD PRO A 22 -1.510 -2.047 11.767 1.00 42.25 C ATOM 0 HA PRO A 22 -2.662 -0.620 14.461 1.00 62.20 H new ATOM 0 HB2 PRO A 22 -4.516 -2.232 13.166 1.00 73.53 H new ATOM 0 HB3 PRO A 22 -3.977 -0.730 12.442 1.00 73.53 H new ATOM 0 HG2 PRO A 22 -3.052 -3.542 11.883 1.00 64.23 H new ATOM 0 HG3 PRO A 22 -3.393 -2.250 10.749 1.00 64.23 H new ATOM 0 HD2 PRO A 22 -0.844 -2.863 11.487 1.00 42.25 H new ATOM 0 HD3 PRO A 22 -1.310 -1.223 11.082 1.00 42.25 H new ATOM 373 N LEU A 23 -3.861 -2.644 15.647 1.00 24.20 N ATOM 374 CA LEU A 23 -4.130 -3.646 16.673 1.00 43.20 C ATOM 375 C LEU A 23 -5.128 -4.685 16.171 1.00 5.33 C ATOM 376 O LEU A 23 -5.022 -5.868 16.494 1.00 43.04 O ATOM 377 CB LEU A 23 -4.666 -2.976 17.939 1.00 35.12 C ATOM 378 CG LEU A 23 -3.655 -2.164 18.749 1.00 33.34 C ATOM 379 CD1 LEU A 23 -2.412 -2.992 19.035 1.00 71.41 C ATOM 380 CD2 LEU A 23 -3.288 -0.884 18.014 1.00 1.52 C ATOM 0 H LEU A 23 -4.601 -1.953 15.529 1.00 24.20 H new ATOM 0 HA LEU A 23 -3.194 -4.153 16.906 1.00 43.20 H new ATOM 0 HB2 LEU A 23 -5.488 -2.318 17.657 1.00 35.12 H new ATOM 0 HB3 LEU A 23 -5.083 -3.748 18.586 1.00 35.12 H new ATOM 0 HG LEU A 23 -4.113 -1.894 19.700 1.00 33.34 H new ATOM 0 HD11 LEU A 23 -1.704 -2.398 19.612 1.00 71.41 H new ATOM 0 HD12 LEU A 23 -2.689 -3.880 19.604 1.00 71.41 H new ATOM 0 HD13 LEU A 23 -1.951 -3.293 18.094 1.00 71.41 H new ATOM 0 HD21 LEU A 23 -2.568 -0.319 18.605 1.00 1.52 H new ATOM 0 HD22 LEU A 23 -2.849 -1.132 17.048 1.00 1.52 H new ATOM 0 HD23 LEU A 23 -4.184 -0.282 17.862 1.00 1.52 H new ATOM 392 N SER A 24 -6.095 -4.234 15.379 1.00 31.11 N ATOM 393 CA SER A 24 -7.113 -5.124 14.834 1.00 71.33 C ATOM 394 C SER A 24 -6.689 -5.664 13.471 1.00 31.32 C ATOM 395 O SER A 24 -7.480 -5.690 12.528 1.00 44.21 O ATOM 396 CB SER A 24 -8.450 -4.390 14.711 1.00 63.24 C ATOM 397 OG SER A 24 -8.831 -3.814 15.948 1.00 41.02 O ATOM 0 H SER A 24 -6.195 -3.258 15.100 1.00 31.11 H new ATOM 0 HA SER A 24 -7.230 -5.964 15.518 1.00 71.33 H new ATOM 0 HB2 SER A 24 -8.372 -3.611 13.952 1.00 63.24 H new ATOM 0 HB3 SER A 24 -9.221 -5.085 14.377 1.00 63.24 H new ATOM 0 HG SER A 24 -9.687 -3.349 15.843 1.00 41.02 H new ATOM 403 N SER A 25 -5.435 -6.095 13.377 1.00 73.24 N ATOM 404 CA SER A 25 -4.903 -6.631 12.129 1.00 34.52 C ATOM 405 C SER A 25 -5.273 -8.103 11.969 1.00 22.12 C ATOM 406 O SER A 25 -5.676 -8.540 10.891 1.00 45.31 O ATOM 407 CB SER A 25 -3.383 -6.468 12.087 1.00 61.15 C ATOM 408 OG SER A 25 -2.882 -6.695 10.780 1.00 10.24 O ATOM 0 H SER A 25 -4.769 -6.084 14.149 1.00 73.24 H new ATOM 0 HA SER A 25 -5.344 -6.072 11.304 1.00 34.52 H new ATOM 0 HB2 SER A 25 -3.112 -5.464 12.414 1.00 61.15 H new ATOM 0 HB3 SER A 25 -2.920 -7.166 12.784 1.00 61.15 H new ATOM 0 HG SER A 25 -1.908 -6.583 10.779 1.00 10.24 H new ATOM 414 N ASP A 26 -5.133 -8.862 13.050 1.00 24.42 N ATOM 415 CA ASP A 26 -5.452 -10.285 13.032 1.00 71.12 C ATOM 416 C ASP A 26 -6.952 -10.503 12.861 1.00 73.03 C ATOM 417 O ASP A 26 -7.385 -11.533 12.345 1.00 61.10 O ATOM 418 CB ASP A 26 -4.971 -10.954 14.320 1.00 23.41 C ATOM 419 CG ASP A 26 -3.521 -11.391 14.239 1.00 10.40 C ATOM 420 OD1 ASP A 26 -2.656 -10.682 14.795 1.00 43.32 O ATOM 421 OD2 ASP A 26 -3.252 -12.441 13.621 1.00 62.44 O ATOM 0 H ASP A 26 -4.801 -8.516 13.950 1.00 24.42 H new ATOM 0 HA ASP A 26 -4.938 -10.737 12.184 1.00 71.12 H new ATOM 0 HB2 ASP A 26 -5.093 -10.262 15.153 1.00 23.41 H new ATOM 0 HB3 ASP A 26 -5.597 -11.821 14.532 1.00 23.41 H new ATOM 426 N ALA A 27 -7.741 -9.526 13.298 1.00 24.51 N ATOM 427 CA ALA A 27 -9.192 -9.611 13.192 1.00 21.14 C ATOM 428 C ALA A 27 -9.641 -9.548 11.737 1.00 40.55 C ATOM 429 O ALA A 27 -10.709 -10.050 11.384 1.00 2.53 O ATOM 430 CB ALA A 27 -9.845 -8.498 13.998 1.00 54.35 C ATOM 0 H ALA A 27 -7.399 -8.667 13.729 1.00 24.51 H new ATOM 0 HA ALA A 27 -9.506 -10.572 13.599 1.00 21.14 H new ATOM 0 HB1 ALA A 27 -10.929 -8.573 13.910 1.00 54.35 H new ATOM 0 HB2 ALA A 27 -9.558 -8.591 15.046 1.00 54.35 H new ATOM 0 HB3 ALA A 27 -9.516 -7.531 13.616 1.00 54.35 H new ATOM 436 N ILE A 28 -8.820 -8.927 10.896 1.00 72.33 N ATOM 437 CA ILE A 28 -9.134 -8.799 9.478 1.00 42.00 C ATOM 438 C ILE A 28 -9.439 -10.158 8.857 1.00 11.03 C ATOM 439 O ILE A 28 -10.269 -10.268 7.954 1.00 2.23 O ATOM 440 CB ILE A 28 -7.977 -8.141 8.703 1.00 62.42 C ATOM 441 CG1 ILE A 28 -7.667 -6.759 9.281 1.00 21.34 C ATOM 442 CG2 ILE A 28 -8.321 -8.038 7.225 1.00 52.35 C ATOM 443 CD1 ILE A 28 -8.852 -5.819 9.267 1.00 4.25 C ATOM 0 H ILE A 28 -7.933 -8.505 11.172 1.00 72.33 H new ATOM 0 HA ILE A 28 -10.017 -8.164 9.406 1.00 42.00 H new ATOM 0 HB ILE A 28 -7.089 -8.764 8.807 1.00 62.42 H new ATOM 0 HG12 ILE A 28 -7.316 -6.873 10.307 1.00 21.34 H new ATOM 0 HG13 ILE A 28 -6.851 -6.311 8.713 1.00 21.34 H new ATOM 0 HG21 ILE A 28 -7.494 -7.571 6.691 1.00 52.35 H new ATOM 0 HG22 ILE A 28 -8.496 -9.035 6.822 1.00 52.35 H new ATOM 0 HG23 ILE A 28 -9.220 -7.434 7.102 1.00 52.35 H new ATOM 0 HD11 ILE A 28 -8.560 -4.858 9.691 1.00 4.25 H new ATOM 0 HD12 ILE A 28 -9.190 -5.675 8.241 1.00 4.25 H new ATOM 0 HD13 ILE A 28 -9.662 -6.246 9.859 1.00 4.25 H new ATOM 455 N PHE A 29 -8.764 -11.192 9.349 1.00 52.22 N ATOM 456 CA PHE A 29 -8.964 -12.545 8.843 1.00 24.02 C ATOM 457 C PHE A 29 -10.099 -13.242 9.587 1.00 53.41 C ATOM 458 O PHE A 29 -10.752 -14.137 9.050 1.00 41.01 O ATOM 459 CB PHE A 29 -7.675 -13.358 8.980 1.00 62.40 C ATOM 460 CG PHE A 29 -7.610 -14.539 8.053 1.00 3.33 C ATOM 461 CD1 PHE A 29 -6.845 -14.489 6.899 1.00 50.40 C ATOM 462 CD2 PHE A 29 -8.314 -15.698 8.336 1.00 24.13 C ATOM 463 CE1 PHE A 29 -6.783 -15.573 6.044 1.00 24.02 C ATOM 464 CE2 PHE A 29 -8.255 -16.786 7.486 1.00 43.33 C ATOM 465 CZ PHE A 29 -7.489 -16.723 6.338 1.00 52.34 C ATOM 0 H PHE A 29 -8.074 -11.119 10.097 1.00 52.22 H new ATOM 0 HA PHE A 29 -9.233 -12.476 7.789 1.00 24.02 H new ATOM 0 HB2 PHE A 29 -6.822 -12.707 8.787 1.00 62.40 H new ATOM 0 HB3 PHE A 29 -7.583 -13.708 10.008 1.00 62.40 H new ATOM 0 HD1 PHE A 29 -6.291 -13.592 6.665 1.00 50.40 H new ATOM 0 HD2 PHE A 29 -8.916 -15.752 9.231 1.00 24.13 H new ATOM 0 HE1 PHE A 29 -6.183 -15.521 5.147 1.00 24.02 H new ATOM 0 HE2 PHE A 29 -8.807 -17.685 7.719 1.00 43.33 H new ATOM 0 HZ PHE A 29 -7.442 -17.572 5.672 1.00 52.34 H new ATOM 475 N LYS A 30 -10.330 -12.824 10.827 1.00 23.52 N ATOM 476 CA LYS A 30 -11.386 -13.406 11.647 1.00 72.03 C ATOM 477 C LYS A 30 -12.756 -13.166 11.020 1.00 42.43 C ATOM 478 O LYS A 30 -13.680 -13.957 11.205 1.00 41.12 O ATOM 479 CB LYS A 30 -11.349 -12.815 13.058 1.00 22.30 C ATOM 480 CG LYS A 30 -10.458 -13.586 14.017 1.00 74.52 C ATOM 481 CD LYS A 30 -11.254 -14.596 14.827 1.00 60.32 C ATOM 482 CE LYS A 30 -11.288 -15.955 14.144 1.00 32.35 C ATOM 483 NZ LYS A 30 -9.932 -16.563 14.049 1.00 2.54 N ATOM 0 H LYS A 30 -9.800 -12.084 11.286 1.00 23.52 H new ATOM 0 HA LYS A 30 -11.215 -14.481 11.705 1.00 72.03 H new ATOM 0 HB2 LYS A 30 -11.001 -11.783 13.002 1.00 22.30 H new ATOM 0 HB3 LYS A 30 -12.362 -12.788 13.458 1.00 22.30 H new ATOM 0 HG2 LYS A 30 -9.678 -14.101 13.456 1.00 74.52 H new ATOM 0 HG3 LYS A 30 -9.959 -12.890 14.691 1.00 74.52 H new ATOM 0 HD2 LYS A 30 -10.813 -14.697 15.819 1.00 60.32 H new ATOM 0 HD3 LYS A 30 -12.272 -14.232 14.966 1.00 60.32 H new ATOM 0 HE2 LYS A 30 -11.947 -16.623 14.698 1.00 32.35 H new ATOM 0 HE3 LYS A 30 -11.709 -15.848 13.144 1.00 32.35 H new ATOM 0 HZ1 LYS A 30 -10.017 -17.599 14.021 1.00 2.54 H new ATOM 0 HZ2 LYS A 30 -9.463 -16.231 13.182 1.00 2.54 H new ATOM 0 HZ3 LYS A 30 -9.368 -16.284 14.877 1.00 2.54 H new ATOM 497 N GLN A 31 -12.878 -12.070 10.277 1.00 24.11 N ATOM 498 CA GLN A 31 -14.135 -11.727 9.623 1.00 64.45 C ATOM 499 C GLN A 31 -14.634 -12.884 8.763 1.00 45.15 C ATOM 500 O GLN A 31 -15.838 -13.056 8.574 1.00 2.15 O ATOM 501 CB GLN A 31 -13.961 -10.474 8.762 1.00 31.44 C ATOM 502 CG GLN A 31 -15.188 -10.131 7.933 1.00 21.10 C ATOM 503 CD GLN A 31 -16.443 -10.002 8.773 1.00 30.04 C ATOM 504 OE1 GLN A 31 -16.501 -9.198 9.705 1.00 64.34 O ATOM 505 NE2 GLN A 31 -17.457 -10.795 8.449 1.00 55.15 N ATOM 0 H GLN A 31 -12.122 -11.405 10.113 1.00 24.11 H new ATOM 0 HA GLN A 31 -14.876 -11.527 10.397 1.00 64.45 H new ATOM 0 HB2 GLN A 31 -13.722 -9.629 9.408 1.00 31.44 H new ATOM 0 HB3 GLN A 31 -13.110 -10.616 8.095 1.00 31.44 H new ATOM 0 HG2 GLN A 31 -15.013 -9.195 7.402 1.00 21.10 H new ATOM 0 HG3 GLN A 31 -15.339 -10.902 7.178 1.00 21.10 H new ATOM 0 HE21 GLN A 31 -17.366 -11.446 7.669 1.00 55.15 H new ATOM 0 HE22 GLN A 31 -18.327 -10.753 8.980 1.00 55.15 H new ATOM 514 N SER A 32 -13.700 -13.674 8.242 1.00 3.14 N ATOM 515 CA SER A 32 -14.045 -14.812 7.398 1.00 5.05 C ATOM 516 C SER A 32 -14.896 -15.819 8.166 1.00 52.23 C ATOM 517 O SER A 32 -15.938 -16.264 7.683 1.00 51.31 O ATOM 518 CB SER A 32 -12.776 -15.491 6.878 1.00 31.25 C ATOM 519 OG SER A 32 -13.088 -16.668 6.154 1.00 74.31 O ATOM 0 H SER A 32 -12.699 -13.547 8.390 1.00 3.14 H new ATOM 0 HA SER A 32 -14.624 -14.443 6.552 1.00 5.05 H new ATOM 0 HB2 SER A 32 -12.227 -14.801 6.237 1.00 31.25 H new ATOM 0 HB3 SER A 32 -12.123 -15.737 7.715 1.00 31.25 H new ATOM 0 HG SER A 32 -12.261 -17.082 5.831 1.00 74.31 H new ATOM 525 N HIS A 33 -14.445 -16.174 9.365 1.00 60.25 N ATOM 526 CA HIS A 33 -15.165 -17.128 10.200 1.00 20.44 C ATOM 527 C HIS A 33 -15.724 -16.446 11.445 1.00 31.34 C ATOM 528 O HIS A 33 -15.915 -17.084 12.481 1.00 33.42 O ATOM 529 CB HIS A 33 -14.244 -18.280 10.605 1.00 14.05 C ATOM 530 CG HIS A 33 -13.646 -19.007 9.441 1.00 41.54 C ATOM 531 ND1 HIS A 33 -12.306 -19.321 9.357 1.00 2.53 N ATOM 532 CD2 HIS A 33 -14.213 -19.483 8.308 1.00 55.11 C ATOM 533 CE1 HIS A 33 -12.075 -19.957 8.223 1.00 4.00 C ATOM 534 NE2 HIS A 33 -13.216 -20.069 7.568 1.00 50.21 N ATOM 0 H HIS A 33 -13.585 -15.815 9.780 1.00 60.25 H new ATOM 0 HA HIS A 33 -15.998 -17.525 9.620 1.00 20.44 H new ATOM 0 HB2 HIS A 33 -13.441 -17.890 11.230 1.00 14.05 H new ATOM 0 HB3 HIS A 33 -14.807 -18.987 11.214 1.00 14.05 H new ATOM 0 HD2 HIS A 33 -15.256 -19.415 8.036 1.00 55.11 H new ATOM 0 HE1 HIS A 33 -11.116 -20.323 7.888 1.00 4.00 H new ATOM 0 HE2 HIS A 33 -13.337 -20.518 6.660 1.00 50.21 H new