USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 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+ 174:sc= 0 (180deg=-0.0428) USER MOD Single : A 28 ASN : amide:sc= -0.774 X(o=-0.77,f=-0.5) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 13.951 -11.145 -22.694 1.00 20.14 N ATOM 310 CA PHE A 19 14.097 -9.907 -23.451 1.00 73.50 C ATOM 311 C PHE A 19 12.738 -9.258 -23.698 1.00 3.20 C ATOM 312 O PHE A 19 11.706 -9.928 -23.688 1.00 5.33 O ATOM 313 CB PHE A 19 14.794 -10.180 -24.785 1.00 63.32 C ATOM 314 CG PHE A 19 13.927 -10.898 -25.779 1.00 71.24 C ATOM 315 CD1 PHE A 19 13.583 -12.227 -25.587 1.00 43.51 C ATOM 316 CD2 PHE A 19 13.456 -10.245 -26.907 1.00 14.44 C ATOM 317 CE1 PHE A 19 12.785 -12.890 -26.500 1.00 20.02 C ATOM 318 CE2 PHE A 19 12.657 -10.903 -27.822 1.00 53.35 C ATOM 319 CZ PHE A 19 12.322 -12.227 -27.619 1.00 60.35 C ATOM 0 HA PHE A 19 14.707 -9.220 -22.864 1.00 73.50 H new ATOM 0 HB2 PHE A 19 15.119 -9.233 -25.216 1.00 63.32 H new ATOM 0 HB3 PHE A 19 15.691 -10.772 -24.603 1.00 63.32 H new ATOM 0 HD1 PHE A 19 13.943 -12.751 -24.714 1.00 43.51 H new ATOM 0 HD2 PHE A 19 13.717 -9.210 -27.073 1.00 14.44 H new ATOM 0 HE1 PHE A 19 12.524 -13.925 -26.338 1.00 20.02 H new ATOM 0 HE2 PHE A 19 12.295 -10.382 -28.696 1.00 53.35 H new ATOM 0 HZ PHE A 19 11.699 -12.743 -28.334 1.00 60.35 H new ATOM 329 N GLY A 20 12.747 -7.947 -23.919 1.00 43.34 N ATOM 330 CA GLY A 20 11.511 -7.227 -24.165 1.00 60.41 C ATOM 331 C GLY A 20 11.014 -6.492 -22.936 1.00 60.22 C ATOM 332 O GLY A 20 9.851 -6.622 -22.553 1.00 41.04 O ATOM 0 H GLY A 20 13.588 -7.371 -23.932 1.00 43.34 H new ATOM 0 HA2 GLY A 20 11.665 -6.513 -24.974 1.00 60.41 H new ATOM 0 HA3 GLY A 20 10.746 -7.928 -24.500 1.00 60.41 H new ATOM 336 N LYS A 21 11.897 -5.718 -22.314 1.00 61.43 N ATOM 337 CA LYS A 21 11.543 -4.959 -21.121 1.00 22.22 C ATOM 338 C LYS A 21 12.714 -4.100 -20.656 1.00 2.53 C ATOM 339 O LYS A 21 12.524 -2.989 -20.162 1.00 51.21 O ATOM 340 CB LYS A 21 11.114 -5.906 -19.998 1.00 22.14 C ATOM 341 CG LYS A 21 12.153 -6.962 -19.662 1.00 3.20 C ATOM 342 CD LYS A 21 13.093 -6.491 -18.564 1.00 54.34 C ATOM 343 CE LYS A 21 12.970 -7.354 -17.318 1.00 4.31 C ATOM 344 NZ LYS A 21 13.954 -6.960 -16.272 1.00 3.42 N ATOM 0 H LYS A 21 12.864 -5.600 -22.617 1.00 61.43 H new ATOM 0 HA LYS A 21 10.710 -4.302 -21.372 1.00 22.22 H new ATOM 0 HB2 LYS A 21 10.900 -5.321 -19.103 1.00 22.14 H new ATOM 0 HB3 LYS A 21 10.186 -6.400 -20.286 1.00 22.14 H new ATOM 0 HG2 LYS A 21 11.653 -7.878 -19.346 1.00 3.20 H new ATOM 0 HG3 LYS A 21 12.728 -7.205 -20.555 1.00 3.20 H new ATOM 0 HD2 LYS A 21 14.121 -6.518 -18.927 1.00 54.34 H new ATOM 0 HD3 LYS A 21 12.871 -5.454 -18.313 1.00 54.34 H new ATOM 0 HE2 LYS A 21 11.960 -7.271 -16.917 1.00 4.31 H new ATOM 0 HE3 LYS A 21 13.122 -8.400 -17.584 1.00 4.31 H new ATOM 0 HZ1 LYS A 21 13.838 -7.571 -15.439 1.00 3.42 H new ATOM 0 HZ2 LYS A 21 14.919 -7.064 -16.646 1.00 3.42 H new ATOM 0 HZ3 LYS A 21 13.793 -5.969 -15.999 1.00 3.42 H new ATOM 358 N GLY A 22 13.927 -4.621 -20.818 1.00 53.31 N ATOM 359 CA GLY A 22 15.110 -3.886 -20.411 1.00 24.40 C ATOM 360 C GLY A 22 16.393 -4.622 -20.746 1.00 53.13 C ATOM 361 O GLY A 22 17.410 -4.001 -21.054 1.00 32.21 O ATOM 0 H GLY A 22 14.111 -5.539 -21.224 1.00 53.31 H new ATOM 0 HA2 GLY A 22 15.115 -2.912 -20.900 1.00 24.40 H new ATOM 0 HA3 GLY A 22 15.069 -3.703 -19.337 1.00 24.40 H new ATOM 365 N ALA A 23 16.345 -5.949 -20.685 1.00 44.44 N ATOM 366 CA ALA A 23 17.512 -6.769 -20.985 1.00 61.25 C ATOM 367 C ALA A 23 18.079 -6.435 -22.361 1.00 71.42 C ATOM 368 O ALA A 23 19.212 -5.967 -22.479 1.00 73.20 O ATOM 369 CB ALA A 23 17.154 -8.246 -20.904 1.00 52.32 C ATOM 0 H ALA A 23 15.511 -6.478 -20.431 1.00 44.44 H new ATOM 0 HA ALA A 23 18.279 -6.551 -20.242 1.00 61.25 H new ATOM 0 HB1 ALA A 23 18.035 -8.847 -21.130 1.00 52.32 H new ATOM 0 HB2 ALA A 23 16.803 -8.481 -19.899 1.00 52.32 H new ATOM 0 HB3 ALA A 23 16.367 -8.470 -21.625 1.00 52.32 H new ATOM 375 N ILE A 24 17.285 -6.680 -23.398 1.00 40.22 N ATOM 376 CA ILE A 24 17.709 -6.404 -24.765 1.00 74.45 C ATOM 377 C ILE A 24 17.663 -4.910 -25.064 1.00 44.25 C ATOM 378 O ILE A 24 18.439 -4.404 -25.876 1.00 1.33 O ATOM 379 CB ILE A 24 16.829 -7.148 -25.788 1.00 11.11 C ATOM 380 CG1 ILE A 24 17.447 -7.059 -27.185 1.00 31.42 C ATOM 381 CG2 ILE A 24 15.419 -6.576 -25.789 1.00 43.51 C ATOM 382 CD1 ILE A 24 18.787 -7.752 -27.298 1.00 1.44 C ATOM 0 H ILE A 24 16.345 -7.069 -23.318 1.00 40.22 H new ATOM 0 HA ILE A 24 18.736 -6.758 -24.855 1.00 74.45 H new ATOM 0 HB ILE A 24 16.774 -8.198 -25.502 1.00 11.11 H new ATOM 0 HG12 ILE A 24 16.758 -7.498 -27.907 1.00 31.42 H new ATOM 0 HG13 ILE A 24 17.566 -6.010 -27.455 1.00 31.42 H new ATOM 0 HG21 ILE A 24 14.809 -7.112 -26.517 1.00 43.51 H new ATOM 0 HG22 ILE A 24 14.981 -6.686 -24.797 1.00 43.51 H new ATOM 0 HG23 ILE A 24 15.455 -5.519 -26.054 1.00 43.51 H new ATOM 0 HD11 ILE A 24 19.166 -7.649 -28.315 1.00 1.44 H new ATOM 0 HD12 ILE A 24 19.491 -7.298 -26.601 1.00 1.44 H new ATOM 0 HD13 ILE A 24 18.671 -8.809 -27.060 1.00 1.44 H new ATOM 394 N LYS A 25 16.751 -4.207 -24.403 1.00 14.05 N ATOM 395 CA LYS A 25 16.605 -2.769 -24.594 1.00 12.13 C ATOM 396 C LYS A 25 17.883 -2.035 -24.200 1.00 61.44 C ATOM 397 O LYS A 25 18.404 -1.225 -24.966 1.00 1.13 O ATOM 398 CB LYS A 25 15.427 -2.241 -23.771 1.00 5.12 C ATOM 399 CG LYS A 25 14.161 -2.037 -24.583 1.00 55.23 C ATOM 400 CD LYS A 25 13.698 -3.332 -25.230 1.00 43.33 C ATOM 401 CE LYS A 25 12.183 -3.459 -25.202 1.00 31.14 C ATOM 402 NZ LYS A 25 11.518 -2.333 -25.914 1.00 60.12 N ATOM 0 H LYS A 25 16.100 -4.610 -23.729 1.00 14.05 H new ATOM 0 HA LYS A 25 16.413 -2.586 -25.651 1.00 12.13 H new ATOM 0 HB2 LYS A 25 15.220 -2.939 -22.960 1.00 5.12 H new ATOM 0 HB3 LYS A 25 15.711 -1.294 -23.312 1.00 5.12 H new ATOM 0 HG2 LYS A 25 13.373 -1.649 -23.938 1.00 55.23 H new ATOM 0 HG3 LYS A 25 14.339 -1.287 -25.354 1.00 55.23 H new ATOM 0 HD2 LYS A 25 14.048 -3.370 -26.262 1.00 43.33 H new ATOM 0 HD3 LYS A 25 14.145 -4.180 -24.710 1.00 43.33 H new ATOM 0 HE2 LYS A 25 11.889 -4.403 -25.661 1.00 31.14 H new ATOM 0 HE3 LYS A 25 11.840 -3.488 -24.168 1.00 31.14 H new ATOM 0 HZ1 LYS A 25 10.494 -2.508 -25.961 1.00 60.12 H new ATOM 0 HZ2 LYS A 25 11.694 -1.446 -25.401 1.00 60.12 H new ATOM 0 HZ3 LYS A 25 11.900 -2.258 -26.878 1.00 60.12 H new ATOM 416 N GLU A 26 18.383 -2.327 -23.004 1.00 10.24 N ATOM 417 CA GLU A 26 19.601 -1.694 -22.511 1.00 31.44 C ATOM 418 C GLU A 26 20.835 -2.303 -23.170 1.00 42.11 C ATOM 419 O GLU A 26 21.957 -1.847 -22.952 1.00 60.24 O ATOM 420 CB GLU A 26 19.698 -1.839 -20.990 1.00 72.14 C ATOM 421 CG GLU A 26 20.148 -3.218 -20.538 1.00 3.23 C ATOM 422 CD GLU A 26 21.612 -3.253 -20.144 1.00 2.01 C ATOM 423 OE1 GLU A 26 21.957 -2.684 -19.087 1.00 51.44 O ATOM 424 OE2 GLU A 26 22.413 -3.851 -20.893 1.00 2.30 O ATOM 0 H GLU A 26 17.964 -2.997 -22.359 1.00 10.24 H new ATOM 0 HA GLU A 26 19.559 -0.635 -22.766 1.00 31.44 H new ATOM 0 HB2 GLU A 26 20.395 -1.094 -20.606 1.00 72.14 H new ATOM 0 HB3 GLU A 26 18.725 -1.621 -20.550 1.00 72.14 H new ATOM 0 HG2 GLU A 26 19.540 -3.535 -19.691 1.00 3.23 H new ATOM 0 HG3 GLU A 26 19.974 -3.934 -21.341 1.00 3.23 H new ATOM 431 N GLY A 27 20.619 -3.337 -23.978 1.00 14.24 N ATOM 432 CA GLY A 27 21.722 -3.992 -24.656 1.00 54.11 C ATOM 433 C GLY A 27 21.915 -3.484 -26.071 1.00 64.42 C ATOM 434 O GLY A 27 23.039 -3.212 -26.491 1.00 61.35 O ATOM 0 H GLY A 27 19.700 -3.732 -24.175 1.00 14.24 H new ATOM 0 HA2 GLY A 27 22.639 -3.834 -24.088 1.00 54.11 H new ATOM 0 HA3 GLY A 27 21.543 -5.067 -24.680 1.00 54.11 H new ATOM 438 N ASN A 28 20.817 -3.358 -26.809 1.00 31.34 N ATOM 439 CA ASN A 28 20.872 -2.882 -28.186 1.00 75.20 C ATOM 440 C ASN A 28 21.117 -1.377 -28.232 1.00 74.01 C ATOM 441 O ASN A 28 21.780 -0.872 -29.138 1.00 11.10 O ATOM 442 CB ASN A 28 19.571 -3.221 -28.917 1.00 14.04 C ATOM 443 CG ASN A 28 18.496 -2.172 -28.701 1.00 65.40 C ATOM 444 OD1 ASN A 28 18.170 -1.406 -29.608 1.00 23.32 O ATOM 445 ND2 ASN A 28 17.941 -2.134 -27.495 1.00 42.33 N ATOM 0 H ASN A 28 19.878 -3.579 -26.476 1.00 31.34 H new ATOM 0 HA ASN A 28 21.702 -3.383 -28.684 1.00 75.20 H new ATOM 0 HB2 ASN A 28 19.771 -3.317 -29.984 1.00 14.04 H new ATOM 0 HB3 ASN A 28 19.205 -4.188 -28.573 1.00 14.04 H new ATOM 0 HD21 ASN A 28 17.213 -1.450 -27.290 1.00 42.33 H new ATOM 0 HD22 ASN A 28 18.243 -2.789 -26.774 1.00 42.33 H new ATOM 452 N LYS A 29 20.577 -0.665 -27.248 1.00 62.04 N ATOM 453 CA LYS A 29 20.738 0.782 -27.174 1.00 13.32 C ATOM 454 C LYS A 29 22.128 1.150 -26.666 1.00 22.00 C ATOM 455 O LYS A 29 22.624 2.247 -26.924 1.00 72.15 O ATOM 456 CB LYS A 29 19.672 1.388 -26.258 1.00 31.34 C ATOM 457 CG LYS A 29 19.958 1.190 -24.779 1.00 14.41 C ATOM 458 CD LYS A 29 18.747 1.531 -23.927 1.00 13.33 C ATOM 459 CE LYS A 29 19.140 2.329 -22.693 1.00 42.30 C ATOM 460 NZ LYS A 29 18.118 3.355 -22.347 1.00 12.05 N ATOM 0 H LYS A 29 20.024 -1.067 -26.491 1.00 62.04 H new ATOM 0 HA LYS A 29 20.619 1.187 -28.179 1.00 13.32 H new ATOM 0 HB2 LYS A 29 19.591 2.455 -26.464 1.00 31.34 H new ATOM 0 HB3 LYS A 29 18.705 0.944 -26.495 1.00 31.34 H new ATOM 0 HG2 LYS A 29 20.251 0.156 -24.599 1.00 14.41 H new ATOM 0 HG3 LYS A 29 20.800 1.816 -24.483 1.00 14.41 H new ATOM 0 HD2 LYS A 29 18.033 2.103 -24.520 1.00 13.33 H new ATOM 0 HD3 LYS A 29 18.245 0.613 -23.623 1.00 13.33 H new ATOM 0 HE2 LYS A 29 19.274 1.651 -21.850 1.00 42.30 H new ATOM 0 HE3 LYS A 29 20.100 2.816 -22.866 1.00 42.30 H new ATOM 0 HZ1 LYS A 29 18.423 3.877 -21.501 1.00 12.05 H new ATOM 0 HZ2 LYS A 29 18.008 4.017 -23.141 1.00 12.05 H new ATOM 0 HZ3 LYS A 29 17.208 2.888 -22.157 1.00 12.05 H new ATOM 474 N ASP A 30 22.753 0.226 -25.944 1.00 52.11 N ATOM 475 CA ASP A 30 24.088 0.452 -25.402 1.00 54.43 C ATOM 476 C ASP A 30 25.159 0.058 -26.414 1.00 51.13 C ATOM 477 O ASP A 30 26.351 0.057 -26.105 1.00 14.21 O ATOM 478 CB ASP A 30 24.276 -0.339 -24.107 1.00 3.51 C ATOM 479 CG ASP A 30 23.673 0.364 -22.907 1.00 30.14 C ATOM 480 OD1 ASP A 30 22.563 0.919 -23.041 1.00 13.12 O ATOM 481 OD2 ASP A 30 24.311 0.359 -21.833 1.00 45.31 O ATOM 0 H ASP A 30 22.356 -0.687 -25.721 1.00 52.11 H new ATOM 0 HA ASP A 30 24.191 1.516 -25.187 1.00 54.43 H new ATOM 0 HB2 ASP A 30 23.819 -1.323 -24.216 1.00 3.51 H new ATOM 0 HB3 ASP A 30 25.340 -0.499 -23.934 1.00 3.51 H new