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= -0.704 X(o=-0.7,f=-0.51) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 14.759 -7.565 -21.587 1.00 21.14 N ATOM 310 CA PHE A 19 15.792 -7.780 -22.593 1.00 72.34 C ATOM 311 C PHE A 19 15.416 -8.933 -23.520 1.00 25.32 C ATOM 312 O PHE A 19 14.598 -9.783 -23.171 1.00 23.21 O ATOM 313 CB PHE A 19 17.136 -8.068 -21.922 1.00 44.30 C ATOM 314 CG PHE A 19 17.118 -9.282 -21.038 1.00 52.02 C ATOM 315 CD1 PHE A 19 17.424 -10.533 -21.550 1.00 53.44 C ATOM 316 CD2 PHE A 19 16.795 -9.173 -19.695 1.00 50.23 C ATOM 317 CE1 PHE A 19 17.406 -11.652 -20.739 1.00 44.54 C ATOM 318 CE2 PHE A 19 16.776 -10.288 -18.879 1.00 65.33 C ATOM 319 CZ PHE A 19 17.084 -11.529 -19.402 1.00 73.10 C ATOM 0 HA PHE A 19 15.879 -6.871 -23.188 1.00 72.34 H new ATOM 0 HB2 PHE A 19 17.896 -8.201 -22.692 1.00 44.30 H new ATOM 0 HB3 PHE A 19 17.430 -7.202 -21.330 1.00 44.30 H new ATOM 0 HD1 PHE A 19 17.679 -10.635 -22.594 1.00 53.44 H new ATOM 0 HD2 PHE A 19 16.555 -8.205 -19.281 1.00 50.23 H new ATOM 0 HE1 PHE A 19 17.644 -12.622 -21.151 1.00 44.54 H new ATOM 0 HE2 PHE A 19 16.521 -10.189 -17.834 1.00 65.33 H new ATOM 0 HZ PHE A 19 17.073 -12.402 -18.766 1.00 73.10 H new ATOM 329 N GLY A 20 16.021 -8.954 -24.704 1.00 22.42 N ATOM 330 CA GLY A 20 15.738 -10.006 -25.663 1.00 14.11 C ATOM 331 C GLY A 20 14.788 -9.554 -26.755 1.00 22.22 C ATOM 332 O GLY A 20 13.804 -10.232 -27.052 1.00 41.42 O ATOM 0 H GLY A 20 16.702 -8.261 -25.016 1.00 22.42 H new ATOM 0 HA2 GLY A 20 16.671 -10.343 -26.114 1.00 14.11 H new ATOM 0 HA3 GLY A 20 15.308 -10.862 -25.143 1.00 14.11 H new ATOM 336 N LYS A 21 15.082 -8.405 -27.354 1.00 13.14 N ATOM 337 CA LYS A 21 14.247 -7.862 -28.419 1.00 3.32 C ATOM 338 C LYS A 21 14.850 -6.578 -28.981 1.00 71.10 C ATOM 339 O LYS A 21 14.756 -6.309 -30.178 1.00 23.32 O ATOM 340 CB LYS A 21 12.834 -7.589 -27.899 1.00 30.02 C ATOM 341 CG LYS A 21 12.798 -6.678 -26.684 1.00 21.53 C ATOM 342 CD LYS A 21 12.660 -5.219 -27.084 1.00 72.32 C ATOM 343 CE LYS A 21 11.347 -4.629 -26.593 1.00 51.45 C ATOM 344 NZ LYS A 21 11.365 -3.140 -26.617 1.00 4.31 N ATOM 0 H LYS A 21 15.893 -7.832 -27.120 1.00 13.14 H new ATOM 0 HA LYS A 21 14.196 -8.600 -29.219 1.00 3.32 H new ATOM 0 HB2 LYS A 21 12.243 -7.140 -28.697 1.00 30.02 H new ATOM 0 HB3 LYS A 21 12.360 -8.537 -27.646 1.00 30.02 H new ATOM 0 HG2 LYS A 21 11.964 -6.960 -26.041 1.00 21.53 H new ATOM 0 HG3 LYS A 21 13.709 -6.812 -26.101 1.00 21.53 H new ATOM 0 HD2 LYS A 21 13.493 -4.648 -26.674 1.00 72.32 H new ATOM 0 HD3 LYS A 21 12.717 -5.131 -28.169 1.00 72.32 H new ATOM 0 HE2 LYS A 21 10.530 -4.992 -27.216 1.00 51.45 H new ATOM 0 HE3 LYS A 21 11.151 -4.974 -25.578 1.00 51.45 H new ATOM 0 HZ1 LYS A 21 10.453 -2.776 -26.275 1.00 4.31 H new ATOM 0 HZ2 LYS A 21 12.129 -2.792 -26.002 1.00 4.31 H new ATOM 0 HZ3 LYS A 21 11.527 -2.810 -27.590 1.00 4.31 H new ATOM 358 N GLY A 22 15.470 -5.789 -28.109 1.00 21.02 N ATOM 359 CA GLY A 22 16.080 -4.544 -28.538 1.00 20.11 C ATOM 360 C GLY A 22 16.803 -3.834 -27.411 1.00 12.24 C ATOM 361 O GLY A 22 17.820 -3.177 -27.633 1.00 34.22 O ATOM 0 H GLY A 22 15.561 -5.990 -27.113 1.00 21.02 H new ATOM 0 HA2 GLY A 22 16.783 -4.747 -29.346 1.00 20.11 H new ATOM 0 HA3 GLY A 22 15.311 -3.887 -28.943 1.00 20.11 H new ATOM 365 N ALA A 23 16.276 -3.964 -26.197 1.00 42.14 N ATOM 366 CA ALA A 23 16.878 -3.330 -25.031 1.00 42.53 C ATOM 367 C ALA A 23 18.344 -3.726 -24.886 1.00 54.51 C ATOM 368 O ALA A 23 19.236 -2.881 -24.972 1.00 73.11 O ATOM 369 CB ALA A 23 16.104 -3.694 -23.773 1.00 72.34 C ATOM 0 H ALA A 23 15.433 -4.503 -25.996 1.00 42.14 H new ATOM 0 HA ALA A 23 16.833 -2.250 -25.172 1.00 42.53 H new ATOM 0 HB1 ALA A 23 16.565 -3.213 -22.910 1.00 72.34 H new ATOM 0 HB2 ALA A 23 15.073 -3.355 -23.869 1.00 72.34 H new ATOM 0 HB3 ALA A 23 16.119 -4.775 -23.637 1.00 72.34 H new ATOM 375 N ILE A 24 18.584 -5.013 -24.665 1.00 65.41 N ATOM 376 CA ILE A 24 19.942 -5.520 -24.508 1.00 61.24 C ATOM 377 C ILE A 24 20.665 -5.579 -25.850 1.00 20.32 C ATOM 378 O ILE A 24 21.885 -5.429 -25.918 1.00 1.24 O ATOM 379 CB ILE A 24 19.950 -6.922 -23.872 1.00 34.43 C ATOM 380 CG1 ILE A 24 21.376 -7.329 -23.497 1.00 44.31 C ATOM 381 CG2 ILE A 24 19.336 -7.939 -24.823 1.00 20.24 C ATOM 382 CD1 ILE A 24 22.007 -6.430 -22.457 1.00 2.32 C ATOM 0 H ILE A 24 17.857 -5.724 -24.590 1.00 65.41 H new ATOM 0 HA ILE A 24 20.463 -4.827 -23.847 1.00 61.24 H new ATOM 0 HB ILE A 24 19.350 -6.895 -22.963 1.00 34.43 H new ATOM 0 HG12 ILE A 24 21.367 -8.353 -23.123 1.00 44.31 H new ATOM 0 HG13 ILE A 24 21.995 -7.323 -24.394 1.00 44.31 H new ATOM 0 HG21 ILE A 24 19.349 -8.925 -24.359 1.00 20.24 H new ATOM 0 HG22 ILE A 24 18.307 -7.655 -25.044 1.00 20.24 H new ATOM 0 HG23 ILE A 24 19.912 -7.966 -25.748 1.00 20.24 H new ATOM 0 HD11 ILE A 24 23.017 -6.778 -22.240 1.00 2.32 H new ATOM 0 HD12 ILE A 24 22.049 -5.409 -22.836 1.00 2.32 H new ATOM 0 HD13 ILE A 24 21.411 -6.455 -21.545 1.00 2.32 H new ATOM 394 N LYS A 25 19.904 -5.798 -26.917 1.00 12.13 N ATOM 395 CA LYS A 25 20.470 -5.874 -28.258 1.00 73.03 C ATOM 396 C LYS A 25 21.146 -4.561 -28.639 1.00 12.20 C ATOM 397 O LYS A 25 22.301 -4.548 -29.063 1.00 11.43 O ATOM 398 CB LYS A 25 19.378 -6.212 -29.276 1.00 51.42 C ATOM 399 CG LYS A 25 19.344 -7.679 -29.668 1.00 44.31 C ATOM 400 CD LYS A 25 18.827 -7.866 -31.085 1.00 4.24 C ATOM 401 CE LYS A 25 17.317 -8.044 -31.108 1.00 0.12 C ATOM 402 NZ LYS A 25 16.929 -9.467 -31.310 1.00 24.41 N ATOM 0 H LYS A 25 18.893 -5.926 -26.879 1.00 12.13 H new ATOM 0 HA LYS A 25 21.221 -6.664 -28.264 1.00 73.03 H new ATOM 0 HB2 LYS A 25 18.409 -5.933 -28.863 1.00 51.42 H new ATOM 0 HB3 LYS A 25 19.529 -5.609 -30.171 1.00 51.42 H new ATOM 0 HG2 LYS A 25 20.345 -8.102 -29.586 1.00 44.31 H new ATOM 0 HG3 LYS A 25 18.709 -8.228 -28.973 1.00 44.31 H new ATOM 0 HD2 LYS A 25 19.102 -7.003 -31.691 1.00 4.24 H new ATOM 0 HD3 LYS A 25 19.304 -8.736 -31.536 1.00 4.24 H new ATOM 0 HE2 LYS A 25 16.894 -7.682 -30.171 1.00 0.12 H new ATOM 0 HE3 LYS A 25 16.892 -7.435 -31.906 1.00 0.12 H new ATOM 0 HZ1 LYS A 25 15.892 -9.546 -31.320 1.00 24.41 H new ATOM 0 HZ2 LYS A 25 17.311 -9.806 -32.216 1.00 24.41 H new ATOM 0 HZ3 LYS A 25 17.313 -10.045 -30.535 1.00 24.41 H new ATOM 416 N GLU A 26 20.418 -3.459 -28.483 1.00 44.13 N ATOM 417 CA GLU A 26 20.950 -2.141 -28.811 1.00 32.14 C ATOM 418 C GLU A 26 21.938 -1.673 -27.746 1.00 32.10 C ATOM 419 O GLU A 26 22.582 -0.636 -27.895 1.00 1.44 O ATOM 420 CB GLU A 26 19.812 -1.127 -28.947 1.00 32.31 C ATOM 421 CG GLU A 26 19.251 -0.660 -27.615 1.00 14.54 C ATOM 422 CD GLU A 26 19.897 0.622 -27.127 1.00 4.31 C ATOM 423 OE1 GLU A 26 19.766 1.653 -27.819 1.00 52.35 O ATOM 424 OE2 GLU A 26 20.535 0.595 -26.054 1.00 20.24 O ATOM 0 H GLU A 26 19.460 -3.453 -28.132 1.00 44.13 H new ATOM 0 HA GLU A 26 21.476 -2.216 -29.763 1.00 32.14 H new ATOM 0 HB2 GLU A 26 20.172 -0.262 -29.503 1.00 32.31 H new ATOM 0 HB3 GLU A 26 19.009 -1.572 -29.534 1.00 32.31 H new ATOM 0 HG2 GLU A 26 18.176 -0.507 -27.711 1.00 14.54 H new ATOM 0 HG3 GLU A 26 19.396 -1.442 -26.870 1.00 14.54 H new ATOM 431 N GLY A 27 22.051 -2.447 -26.671 1.00 12.14 N ATOM 432 CA GLY A 27 22.961 -2.096 -25.596 1.00 51.42 C ATOM 433 C GLY A 27 24.333 -2.716 -25.772 1.00 53.12 C ATOM 434 O GLY A 27 25.350 -2.058 -25.559 1.00 64.51 O ATOM 0 H GLY A 27 21.529 -3.311 -26.525 1.00 12.14 H new ATOM 0 HA2 GLY A 27 23.059 -1.012 -25.547 1.00 51.42 H new ATOM 0 HA3 GLY A 27 22.538 -2.421 -24.645 1.00 51.42 H new ATOM 438 N ASN A 28 24.360 -3.987 -26.161 1.00 43.40 N ATOM 439 CA ASN A 28 25.618 -4.697 -26.363 1.00 40.33 C ATOM 440 C ASN A 28 26.234 -4.339 -27.713 1.00 32.14 C ATOM 441 O ASN A 28 27.455 -4.253 -27.847 1.00 55.15 O ATOM 442 CB ASN A 28 25.394 -6.208 -26.277 1.00 1.23 C ATOM 443 CG ASN A 28 24.909 -6.797 -27.588 1.00 5.54 C ATOM 444 OD1 ASN A 28 25.683 -7.393 -28.337 1.00 3.41 O ATOM 445 ND2 ASN A 28 23.623 -6.631 -27.870 1.00 74.14 N ATOM 0 H ASN A 28 23.526 -4.546 -26.342 1.00 43.40 H new ATOM 0 HA ASN A 28 26.309 -4.393 -25.576 1.00 40.33 H new ATOM 0 HB2 ASN A 28 26.325 -6.694 -25.986 1.00 1.23 H new ATOM 0 HB3 ASN A 28 24.665 -6.420 -25.495 1.00 1.23 H new ATOM 0 HD21 ASN A 28 23.239 -7.005 -28.738 1.00 74.14 H new ATOM 0 HD22 ASN A 28 23.019 -6.130 -27.219 1.00 74.14 H new ATOM 452 N LYS A 29 25.380 -4.131 -28.710 1.00 24.14 N ATOM 453 CA LYS A 29 25.838 -3.781 -30.049 1.00 4.32 C ATOM 454 C LYS A 29 26.247 -2.313 -30.117 1.00 41.33 C ATOM 455 O LYS A 29 27.039 -1.919 -30.973 1.00 44.52 O ATOM 456 CB LYS A 29 24.740 -4.064 -31.076 1.00 40.21 C ATOM 457 CG LYS A 29 23.645 -3.012 -31.101 1.00 50.53 C ATOM 458 CD LYS A 29 22.393 -3.526 -31.792 1.00 0.01 C ATOM 459 CE LYS A 29 22.624 -3.735 -33.281 1.00 32.44 C ATOM 460 NZ LYS A 29 21.361 -3.610 -34.061 1.00 24.34 N ATOM 0 H LYS A 29 24.367 -4.199 -28.615 1.00 24.14 H new ATOM 0 HA LYS A 29 26.709 -4.394 -30.280 1.00 4.32 H new ATOM 0 HB2 LYS A 29 25.190 -4.132 -32.067 1.00 40.21 H new ATOM 0 HB3 LYS A 29 24.294 -5.035 -30.861 1.00 40.21 H new ATOM 0 HG2 LYS A 29 23.402 -2.714 -30.081 1.00 50.53 H new ATOM 0 HG3 LYS A 29 24.006 -2.122 -31.616 1.00 50.53 H new ATOM 0 HD2 LYS A 29 22.084 -4.466 -31.335 1.00 0.01 H new ATOM 0 HD3 LYS A 29 21.578 -2.817 -31.645 1.00 0.01 H new ATOM 0 HE2 LYS A 29 23.348 -3.005 -33.642 1.00 32.44 H new ATOM 0 HE3 LYS A 29 23.057 -4.722 -33.446 1.00 32.44 H new ATOM 0 HZ1 LYS A 29 21.560 -3.759 -35.071 1.00 24.34 H new ATOM 0 HZ2 LYS A 29 20.679 -4.324 -33.734 1.00 24.34 H new ATOM 0 HZ3 LYS A 29 20.961 -2.660 -33.924 1.00 24.34 H new ATOM 474 N ASP A 30 25.703 -1.509 -29.210 1.00 60.13 N ATOM 475 CA ASP A 30 26.013 -0.085 -29.166 1.00 43.24 C ATOM 476 C ASP A 30 27.515 0.140 -29.016 1.00 34.11 C ATOM 477 O ASP A 30 28.043 1.175 -29.423 1.00 75.15 O ATOM 478 CB ASP A 30 25.266 0.586 -28.013 1.00 4.34 C ATOM 479 CG ASP A 30 24.210 1.561 -28.496 1.00 22.34 C ATOM 480 OD1 ASP A 30 23.593 1.293 -29.548 1.00 15.42 O ATOM 481 OD2 ASP A 30 24.001 2.590 -27.821 1.00 14.30 O ATOM 0 H ASP A 30 25.045 -1.819 -28.495 1.00 60.13 H new ATOM 0 HA ASP A 30 25.689 0.361 -30.106 1.00 43.24 H new ATOM 0 HB2 ASP A 30 24.795 -0.179 -27.395 1.00 4.34 H new ATOM 0 HB3 ASP A 30 25.980 1.112 -27.379 1.00 4.34 H new