USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.768 X(o=-0.77,f=-0.45) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 14.792 -7.925 -20.533 1.00 64.54 N ATOM 310 CA PHE A 19 15.751 -8.161 -21.607 1.00 23.45 C ATOM 311 C PHE A 19 15.372 -9.400 -22.413 1.00 15.03 C ATOM 312 O PHE A 19 14.678 -10.288 -21.918 1.00 5.22 O ATOM 313 CB PHE A 19 17.161 -8.324 -21.033 1.00 75.42 C ATOM 314 CG PHE A 19 17.373 -9.633 -20.328 1.00 31.24 C ATOM 315 CD1 PHE A 19 16.933 -9.813 -19.026 1.00 74.22 C ATOM 316 CD2 PHE A 19 18.012 -10.684 -20.966 1.00 2.32 C ATOM 317 CE1 PHE A 19 17.128 -11.016 -18.375 1.00 35.35 C ATOM 318 CE2 PHE A 19 18.210 -11.889 -20.319 1.00 74.43 C ATOM 319 CZ PHE A 19 17.766 -12.056 -19.022 1.00 73.02 C ATOM 0 HA PHE A 19 15.734 -7.298 -22.272 1.00 23.45 H new ATOM 0 HB2 PHE A 19 17.886 -8.234 -21.842 1.00 75.42 H new ATOM 0 HB3 PHE A 19 17.358 -7.509 -20.336 1.00 75.42 H new ATOM 0 HD1 PHE A 19 16.432 -9.004 -18.515 1.00 74.22 H new ATOM 0 HD2 PHE A 19 18.359 -10.560 -21.981 1.00 2.32 H new ATOM 0 HE1 PHE A 19 16.781 -11.143 -17.360 1.00 35.35 H new ATOM 0 HE2 PHE A 19 18.711 -12.699 -20.827 1.00 74.43 H new ATOM 0 HZ PHE A 19 17.917 -12.998 -18.515 1.00 73.02 H new ATOM 329 N GLY A 20 15.831 -9.451 -23.659 1.00 60.44 N ATOM 330 CA GLY A 20 15.529 -10.584 -24.515 1.00 43.11 C ATOM 331 C GLY A 20 14.408 -10.290 -25.492 1.00 33.24 C ATOM 332 O GLY A 20 13.451 -11.057 -25.599 1.00 73.30 O ATOM 0 H GLY A 20 16.407 -8.728 -24.091 1.00 60.44 H new ATOM 0 HA2 GLY A 20 16.425 -10.866 -25.069 1.00 43.11 H new ATOM 0 HA3 GLY A 20 15.254 -11.439 -23.897 1.00 43.11 H new ATOM 336 N LYS A 21 14.523 -9.175 -26.205 1.00 65.42 N ATOM 337 CA LYS A 21 13.512 -8.780 -27.178 1.00 33.51 C ATOM 338 C LYS A 21 13.927 -7.507 -27.908 1.00 72.44 C ATOM 339 O LYS A 21 13.651 -7.344 -29.096 1.00 53.40 O ATOM 340 CB LYS A 21 12.164 -8.567 -26.485 1.00 21.03 C ATOM 341 CG LYS A 21 12.219 -7.565 -25.344 1.00 74.24 C ATOM 342 CD LYS A 21 11.909 -6.157 -25.824 1.00 43.01 C ATOM 343 CE LYS A 21 10.636 -5.619 -25.189 1.00 61.01 C ATOM 344 NZ LYS A 21 10.702 -4.147 -24.976 1.00 52.42 N ATOM 0 H LYS A 21 15.308 -8.528 -26.127 1.00 65.42 H new ATOM 0 HA LYS A 21 13.415 -9.582 -27.910 1.00 33.51 H new ATOM 0 HB2 LYS A 21 11.436 -8.227 -27.221 1.00 21.03 H new ATOM 0 HB3 LYS A 21 11.807 -9.523 -26.101 1.00 21.03 H new ATOM 0 HG2 LYS A 21 11.506 -7.852 -24.571 1.00 74.24 H new ATOM 0 HG3 LYS A 21 13.209 -7.585 -24.888 1.00 74.24 H new ATOM 0 HD2 LYS A 21 12.743 -5.498 -25.584 1.00 43.01 H new ATOM 0 HD3 LYS A 21 11.804 -6.156 -26.909 1.00 43.01 H new ATOM 0 HE2 LYS A 21 9.784 -5.856 -25.826 1.00 61.01 H new ATOM 0 HE3 LYS A 21 10.468 -6.117 -24.234 1.00 61.01 H new ATOM 0 HZ1 LYS A 21 9.816 -3.819 -24.542 1.00 52.42 H new ATOM 0 HZ2 LYS A 21 11.500 -3.923 -24.347 1.00 52.42 H new ATOM 0 HZ3 LYS A 21 10.837 -3.670 -25.890 1.00 52.42 H new ATOM 358 N GLY A 22 14.593 -6.609 -27.190 1.00 43.41 N ATOM 359 CA GLY A 22 15.037 -5.363 -27.787 1.00 53.45 C ATOM 360 C GLY A 22 15.837 -4.510 -26.823 1.00 65.03 C ATOM 361 O GLY A 22 16.757 -3.800 -27.229 1.00 0.13 O ATOM 0 H GLY A 22 14.833 -6.722 -26.205 1.00 43.41 H new ATOM 0 HA2 GLY A 22 15.645 -5.581 -28.665 1.00 53.45 H new ATOM 0 HA3 GLY A 22 14.170 -4.800 -28.132 1.00 53.45 H new ATOM 365 N ALA A 23 15.487 -4.579 -25.543 1.00 55.23 N ATOM 366 CA ALA A 23 16.179 -3.807 -24.519 1.00 24.42 C ATOM 367 C ALA A 23 17.681 -4.072 -24.554 1.00 12.10 C ATOM 368 O ALA A 23 18.473 -3.168 -24.822 1.00 24.35 O ATOM 369 CB ALA A 23 15.616 -4.132 -23.143 1.00 4.10 C ATOM 0 H ALA A 23 14.728 -5.162 -25.191 1.00 55.23 H new ATOM 0 HA ALA A 23 16.018 -2.749 -24.725 1.00 24.42 H new ATOM 0 HB1 ALA A 23 16.142 -3.548 -22.388 1.00 4.10 H new ATOM 0 HB2 ALA A 23 14.554 -3.887 -23.117 1.00 4.10 H new ATOM 0 HB3 ALA A 23 15.748 -5.194 -22.938 1.00 4.10 H new ATOM 375 N ILE A 24 18.064 -5.314 -24.282 1.00 24.52 N ATOM 376 CA ILE A 24 19.471 -5.697 -24.283 1.00 0.31 C ATOM 377 C ILE A 24 20.004 -5.826 -25.706 1.00 24.03 C ATOM 378 O ILE A 24 21.187 -5.596 -25.961 1.00 14.00 O ATOM 379 CB ILE A 24 19.693 -7.028 -23.540 1.00 44.44 C ATOM 380 CG1 ILE A 24 21.188 -7.274 -23.327 1.00 63.22 C ATOM 381 CG2 ILE A 24 19.067 -8.177 -24.315 1.00 35.32 C ATOM 382 CD1 ILE A 24 21.851 -6.240 -22.444 1.00 64.23 C ATOM 0 H ILE A 24 17.420 -6.073 -24.058 1.00 24.52 H new ATOM 0 HA ILE A 24 20.014 -4.907 -23.764 1.00 0.31 H new ATOM 0 HB ILE A 24 19.211 -6.968 -22.564 1.00 44.44 H new ATOM 0 HG12 ILE A 24 21.326 -8.260 -22.884 1.00 63.22 H new ATOM 0 HG13 ILE A 24 21.687 -7.287 -24.296 1.00 63.22 H new ATOM 0 HG21 ILE A 24 19.232 -9.111 -23.778 1.00 35.32 H new ATOM 0 HG22 ILE A 24 17.996 -8.004 -24.421 1.00 35.32 H new ATOM 0 HG23 ILE A 24 19.524 -8.241 -25.303 1.00 35.32 H new ATOM 0 HD11 ILE A 24 22.909 -6.478 -22.337 1.00 64.23 H new ATOM 0 HD12 ILE A 24 21.744 -5.254 -22.896 1.00 64.23 H new ATOM 0 HD13 ILE A 24 21.378 -6.243 -21.462 1.00 64.23 H new ATOM 394 N LYS A 25 19.124 -6.194 -26.630 1.00 61.24 N ATOM 395 CA LYS A 25 19.504 -6.351 -28.029 1.00 71.53 C ATOM 396 C LYS A 25 20.008 -5.033 -28.608 1.00 34.11 C ATOM 397 O LYS A 25 21.081 -4.978 -29.207 1.00 71.30 O ATOM 398 CB LYS A 25 18.315 -6.859 -28.848 1.00 54.31 C ATOM 399 CG LYS A 25 18.366 -8.349 -29.136 1.00 34.24 C ATOM 400 CD LYS A 25 17.329 -8.753 -30.170 1.00 74.41 C ATOM 401 CE LYS A 25 16.108 -9.385 -29.519 1.00 10.15 C ATOM 402 NZ LYS A 25 16.287 -10.848 -29.307 1.00 32.11 N ATOM 0 H LYS A 25 18.142 -6.389 -26.436 1.00 61.24 H new ATOM 0 HA LYS A 25 20.311 -7.082 -28.080 1.00 71.53 H new ATOM 0 HB2 LYS A 25 17.393 -6.632 -28.313 1.00 54.31 H new ATOM 0 HB3 LYS A 25 18.277 -6.316 -29.792 1.00 54.31 H new ATOM 0 HG2 LYS A 25 19.360 -8.618 -29.493 1.00 34.24 H new ATOM 0 HG3 LYS A 25 18.197 -8.905 -28.214 1.00 34.24 H new ATOM 0 HD2 LYS A 25 17.025 -7.877 -30.743 1.00 74.41 H new ATOM 0 HD3 LYS A 25 17.772 -9.457 -30.875 1.00 74.41 H new ATOM 0 HE2 LYS A 25 15.915 -8.900 -28.562 1.00 10.15 H new ATOM 0 HE3 LYS A 25 15.233 -9.213 -30.145 1.00 10.15 H new ATOM 0 HZ1 LYS A 25 15.433 -11.241 -28.862 1.00 32.11 H new ATOM 0 HZ2 LYS A 25 16.446 -11.315 -30.223 1.00 32.11 H new ATOM 0 HZ3 LYS A 25 17.107 -11.011 -28.688 1.00 32.11 H new ATOM 416 N GLU A 26 19.226 -3.974 -28.423 1.00 0.31 N ATOM 417 CA GLU A 26 19.595 -2.656 -28.927 1.00 12.13 C ATOM 418 C GLU A 26 20.662 -2.015 -28.044 1.00 64.43 C ATOM 419 O GLU A 26 21.170 -0.937 -28.349 1.00 13.32 O ATOM 420 CB GLU A 26 18.364 -1.749 -28.997 1.00 21.44 C ATOM 421 CG GLU A 26 17.942 -1.191 -27.648 1.00 32.51 C ATOM 422 CD GLU A 26 16.447 -0.953 -27.557 1.00 40.14 C ATOM 423 OE1 GLU A 26 15.792 -0.881 -28.618 1.00 32.41 O ATOM 424 OE2 GLU A 26 15.933 -0.838 -26.425 1.00 73.11 O ATOM 0 H GLU A 26 18.334 -4.003 -27.929 1.00 0.31 H new ATOM 0 HA GLU A 26 20.004 -2.780 -29.930 1.00 12.13 H new ATOM 0 HB2 GLU A 26 18.571 -0.921 -29.675 1.00 21.44 H new ATOM 0 HB3 GLU A 26 17.533 -2.310 -29.425 1.00 21.44 H new ATOM 0 HG2 GLU A 26 18.244 -1.883 -26.862 1.00 32.51 H new ATOM 0 HG3 GLU A 26 18.467 -0.253 -27.466 1.00 32.51 H new ATOM 431 N GLY A 27 20.998 -2.689 -26.948 1.00 42.20 N ATOM 432 CA GLY A 27 22.002 -2.171 -26.038 1.00 5.44 C ATOM 433 C GLY A 27 23.376 -2.760 -26.293 1.00 14.13 C ATOM 434 O GLY A 27 24.372 -2.039 -26.318 1.00 24.40 O ATOM 0 H GLY A 27 20.593 -3.584 -26.675 1.00 42.20 H new ATOM 0 HA2 GLY A 27 22.051 -1.087 -26.136 1.00 5.44 H new ATOM 0 HA3 GLY A 27 21.703 -2.385 -25.012 1.00 5.44 H new ATOM 438 N ASN A 28 23.428 -4.075 -26.481 1.00 0.44 N ATOM 439 CA ASN A 28 24.690 -4.761 -26.733 1.00 10.13 C ATOM 440 C ASN A 28 25.169 -4.512 -28.160 1.00 2.45 C ATOM 441 O ASN A 28 26.370 -4.432 -28.418 1.00 63.32 O ATOM 442 CB ASN A 28 24.535 -6.264 -26.490 1.00 54.51 C ATOM 443 CG ASN A 28 24.008 -6.995 -27.710 1.00 15.43 C ATOM 444 OD1 ASN A 28 24.740 -7.731 -28.371 1.00 2.23 O ATOM 445 ND2 ASN A 28 22.730 -6.794 -28.014 1.00 5.14 N ATOM 0 H ASN A 28 22.612 -4.686 -26.464 1.00 0.44 H new ATOM 0 HA ASN A 28 25.435 -4.363 -26.044 1.00 10.13 H new ATOM 0 HB2 ASN A 28 25.500 -6.685 -26.206 1.00 54.51 H new ATOM 0 HB3 ASN A 28 23.857 -6.426 -25.652 1.00 54.51 H new ATOM 0 HD21 ASN A 28 22.319 -7.259 -28.824 1.00 5.14 H new ATOM 0 HD22 ASN A 28 22.160 -6.175 -27.438 1.00 5.14 H new ATOM 452 N LYS A 29 24.222 -4.388 -29.083 1.00 32.31 N ATOM 453 CA LYS A 29 24.545 -4.146 -30.484 1.00 21.01 C ATOM 454 C LYS A 29 24.940 -2.690 -30.707 1.00 54.43 C ATOM 455 O LYS A 29 25.649 -2.368 -31.661 1.00 21.14 O ATOM 456 CB LYS A 29 23.352 -4.505 -31.373 1.00 43.52 C ATOM 457 CG LYS A 29 22.247 -3.463 -31.358 1.00 2.32 C ATOM 458 CD LYS A 29 20.975 -3.989 -32.001 1.00 63.30 C ATOM 459 CE LYS A 29 20.331 -2.944 -32.899 1.00 70.51 C ATOM 460 NZ LYS A 29 20.587 -3.218 -34.340 1.00 72.14 N ATOM 0 H LYS A 29 23.223 -4.451 -28.886 1.00 32.31 H new ATOM 0 HA LYS A 29 25.392 -4.778 -30.751 1.00 21.01 H new ATOM 0 HB2 LYS A 29 23.700 -4.639 -32.397 1.00 43.52 H new ATOM 0 HB3 LYS A 29 22.942 -5.461 -31.048 1.00 43.52 H new ATOM 0 HG2 LYS A 29 22.040 -3.166 -30.330 1.00 2.32 H new ATOM 0 HG3 LYS A 29 22.581 -2.570 -31.887 1.00 2.32 H new ATOM 0 HD2 LYS A 29 21.203 -4.881 -32.585 1.00 63.30 H new ATOM 0 HD3 LYS A 29 20.270 -4.287 -31.225 1.00 63.30 H new ATOM 0 HE2 LYS A 29 19.256 -2.923 -32.719 1.00 70.51 H new ATOM 0 HE3 LYS A 29 20.717 -1.957 -32.643 1.00 70.51 H new ATOM 0 HZ1 LYS A 29 20.132 -2.484 -34.919 1.00 72.14 H new ATOM 0 HZ2 LYS A 29 21.612 -3.213 -34.518 1.00 72.14 H new ATOM 0 HZ3 LYS A 29 20.196 -4.149 -34.591 1.00 72.14 H new ATOM 474 N ASP A 30 24.477 -1.814 -29.822 1.00 54.33 N ATOM 475 CA ASP A 30 24.784 -0.392 -29.922 1.00 15.44 C ATOM 476 C ASP A 30 26.096 -0.068 -29.214 1.00 73.10 C ATOM 477 O ASP A 30 26.470 1.097 -29.079 1.00 22.01 O ATOM 478 CB ASP A 30 23.648 0.440 -29.322 1.00 62.05 C ATOM 479 CG ASP A 30 22.484 0.606 -30.280 1.00 24.42 C ATOM 480 OD1 ASP A 30 22.525 0.002 -31.372 1.00 52.32 O ATOM 481 OD2 ASP A 30 21.533 1.339 -29.937 1.00 3.11 O ATOM 0 H ASP A 30 23.888 -2.064 -29.028 1.00 54.33 H new ATOM 0 HA ASP A 30 24.890 -0.142 -30.978 1.00 15.44 H new ATOM 0 HB2 ASP A 30 23.297 -0.037 -28.407 1.00 62.05 H new ATOM 0 HB3 ASP A 30 24.029 1.423 -29.044 1.00 62.05 H new