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= -1.04 X(o=-1,f=-0.56) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 12.493 -11.345 -26.068 1.00 34.42 N ATOM 310 CA PHE A 19 13.602 -10.862 -26.881 1.00 63.54 C ATOM 311 C PHE A 19 13.178 -10.697 -28.338 1.00 35.24 C ATOM 312 O PHE A 19 12.394 -11.488 -28.861 1.00 32.23 O ATOM 313 CB PHE A 19 14.787 -11.827 -26.790 1.00 52.22 C ATOM 314 CG PHE A 19 14.531 -13.154 -27.445 1.00 32.22 C ATOM 315 CD1 PHE A 19 14.747 -13.325 -28.803 1.00 14.21 C ATOM 316 CD2 PHE A 19 14.075 -14.231 -26.702 1.00 61.42 C ATOM 317 CE1 PHE A 19 14.511 -14.545 -29.408 1.00 1.13 C ATOM 318 CE2 PHE A 19 13.838 -15.454 -27.302 1.00 23.24 C ATOM 319 CZ PHE A 19 14.058 -15.611 -28.656 1.00 74.30 C ATOM 0 HA PHE A 19 13.904 -9.888 -26.496 1.00 63.54 H new ATOM 0 HB2 PHE A 19 15.658 -11.364 -27.253 1.00 52.22 H new ATOM 0 HB3 PHE A 19 15.033 -11.990 -25.741 1.00 52.22 H new ATOM 0 HD1 PHE A 19 15.104 -12.495 -29.395 1.00 14.21 H new ATOM 0 HD2 PHE A 19 13.903 -14.114 -25.642 1.00 61.42 H new ATOM 0 HE1 PHE A 19 14.681 -14.665 -30.468 1.00 1.13 H new ATOM 0 HE2 PHE A 19 13.481 -16.285 -26.712 1.00 23.24 H new ATOM 0 HZ PHE A 19 13.876 -16.566 -29.126 1.00 74.30 H new ATOM 329 N GLY A 20 13.701 -9.662 -28.987 1.00 1.42 N ATOM 330 CA GLY A 20 13.365 -9.410 -30.376 1.00 14.11 C ATOM 331 C GLY A 20 12.579 -8.127 -30.559 1.00 11.43 C ATOM 332 O GLY A 20 12.808 -7.379 -31.510 1.00 20.12 O ATOM 0 H GLY A 20 14.352 -8.993 -28.576 1.00 1.42 H new ATOM 0 HA2 GLY A 20 14.281 -9.358 -30.964 1.00 14.11 H new ATOM 0 HA3 GLY A 20 12.784 -10.247 -30.764 1.00 14.11 H new ATOM 336 N LYS A 21 11.648 -7.870 -29.646 1.00 54.13 N ATOM 337 CA LYS A 21 10.824 -6.669 -29.710 1.00 51.52 C ATOM 338 C LYS A 21 11.661 -5.420 -29.451 1.00 22.33 C ATOM 339 O LYS A 21 11.304 -4.322 -29.875 1.00 61.22 O ATOM 340 CB LYS A 21 9.684 -6.752 -28.692 1.00 43.11 C ATOM 341 CG LYS A 21 10.157 -6.983 -27.267 1.00 63.04 C ATOM 342 CD LYS A 21 10.368 -5.671 -26.530 1.00 64.22 C ATOM 343 CE LYS A 21 9.545 -5.611 -25.253 1.00 54.30 C ATOM 344 NZ LYS A 21 8.101 -5.377 -25.535 1.00 21.33 N ATOM 0 H LYS A 21 11.445 -8.478 -28.853 1.00 54.13 H new ATOM 0 HA LYS A 21 10.403 -6.601 -30.713 1.00 51.52 H new ATOM 0 HB2 LYS A 21 9.107 -5.828 -28.729 1.00 43.11 H new ATOM 0 HB3 LYS A 21 9.011 -7.560 -28.978 1.00 43.11 H new ATOM 0 HG2 LYS A 21 9.424 -7.588 -26.733 1.00 63.04 H new ATOM 0 HG3 LYS A 21 11.089 -7.549 -27.279 1.00 63.04 H new ATOM 0 HD2 LYS A 21 11.425 -5.554 -26.289 1.00 64.22 H new ATOM 0 HD3 LYS A 21 10.095 -4.839 -27.180 1.00 64.22 H new ATOM 0 HE2 LYS A 21 9.661 -6.544 -24.702 1.00 54.30 H new ATOM 0 HE3 LYS A 21 9.924 -4.814 -24.614 1.00 54.30 H new ATOM 0 HZ1 LYS A 21 7.574 -5.342 -24.639 1.00 21.33 H new ATOM 0 HZ2 LYS A 21 7.988 -4.474 -26.039 1.00 21.33 H new ATOM 0 HZ3 LYS A 21 7.733 -6.151 -26.124 1.00 21.33 H new ATOM 358 N GLY A 22 12.778 -5.597 -28.751 1.00 63.05 N ATOM 359 CA GLY A 22 13.649 -4.476 -28.449 1.00 64.41 C ATOM 360 C GLY A 22 14.697 -4.820 -27.409 1.00 31.41 C ATOM 361 O GLY A 22 15.766 -4.212 -27.370 1.00 72.10 O ATOM 0 H GLY A 22 13.095 -6.496 -28.388 1.00 63.05 H new ATOM 0 HA2 GLY A 22 14.143 -4.147 -29.363 1.00 64.41 H new ATOM 0 HA3 GLY A 22 13.049 -3.639 -28.092 1.00 64.41 H new ATOM 365 N ALA A 23 14.389 -5.798 -26.562 1.00 43.34 N ATOM 366 CA ALA A 23 15.312 -6.222 -25.517 1.00 45.32 C ATOM 367 C ALA A 23 16.631 -6.704 -26.112 1.00 2.10 C ATOM 368 O ALA A 23 17.707 -6.343 -25.634 1.00 21.11 O ATOM 369 CB ALA A 23 14.682 -7.316 -24.669 1.00 24.33 C ATOM 0 H ALA A 23 13.507 -6.311 -26.580 1.00 43.34 H new ATOM 0 HA ALA A 23 15.523 -5.362 -24.882 1.00 45.32 H new ATOM 0 HB1 ALA A 23 15.382 -7.623 -23.892 1.00 24.33 H new ATOM 0 HB2 ALA A 23 13.770 -6.938 -24.206 1.00 24.33 H new ATOM 0 HB3 ALA A 23 14.441 -8.172 -25.300 1.00 24.33 H new ATOM 375 N ILE A 24 16.540 -7.521 -27.156 1.00 4.12 N ATOM 376 CA ILE A 24 17.727 -8.052 -27.815 1.00 50.33 C ATOM 377 C ILE A 24 18.383 -6.996 -28.699 1.00 61.42 C ATOM 378 O ILE A 24 19.597 -7.009 -28.903 1.00 42.32 O ATOM 379 CB ILE A 24 17.390 -9.286 -28.673 1.00 11.22 C ATOM 380 CG1 ILE A 24 18.669 -10.032 -29.057 1.00 3.11 C ATOM 381 CG2 ILE A 24 16.618 -8.872 -29.917 1.00 0.33 C ATOM 382 CD1 ILE A 24 18.742 -11.435 -28.496 1.00 42.11 C ATOM 0 H ILE A 24 15.657 -7.829 -27.563 1.00 4.12 H new ATOM 0 HA ILE A 24 18.421 -8.346 -27.027 1.00 50.33 H new ATOM 0 HB ILE A 24 16.762 -9.957 -28.087 1.00 11.22 H new ATOM 0 HG12 ILE A 24 18.740 -10.080 -30.144 1.00 3.11 H new ATOM 0 HG13 ILE A 24 19.531 -9.464 -28.706 1.00 3.11 H new ATOM 0 HG21 ILE A 24 16.387 -9.755 -30.513 1.00 0.33 H new ATOM 0 HG22 ILE A 24 15.691 -8.380 -29.623 1.00 0.33 H new ATOM 0 HG23 ILE A 24 17.222 -8.183 -30.508 1.00 0.33 H new ATOM 0 HD11 ILE A 24 19.675 -11.904 -28.809 1.00 42.11 H new ATOM 0 HD12 ILE A 24 18.703 -11.394 -27.407 1.00 42.11 H new ATOM 0 HD13 ILE A 24 17.900 -12.020 -28.867 1.00 42.11 H new ATOM 394 N LYS A 25 17.572 -6.082 -29.221 1.00 22.13 N ATOM 395 CA LYS A 25 18.073 -5.016 -30.081 1.00 34.24 C ATOM 396 C LYS A 25 18.883 -4.004 -29.277 1.00 63.31 C ATOM 397 O LYS A 25 19.981 -3.619 -29.676 1.00 44.45 O ATOM 398 CB LYS A 25 16.910 -4.312 -30.783 1.00 50.43 C ATOM 399 CG LYS A 25 16.333 -5.101 -31.945 1.00 61.34 C ATOM 400 CD LYS A 25 15.598 -4.199 -32.923 1.00 23.14 C ATOM 401 CE LYS A 25 14.093 -4.262 -32.715 1.00 72.13 C ATOM 402 NZ LYS A 25 13.418 -5.051 -33.783 1.00 64.21 N ATOM 0 H LYS A 25 16.565 -6.058 -29.063 1.00 22.13 H new ATOM 0 HA LYS A 25 18.726 -5.463 -30.831 1.00 34.24 H new ATOM 0 HB2 LYS A 25 16.120 -4.121 -30.057 1.00 50.43 H new ATOM 0 HB3 LYS A 25 17.250 -3.342 -31.146 1.00 50.43 H new ATOM 0 HG2 LYS A 25 17.136 -5.624 -32.464 1.00 61.34 H new ATOM 0 HG3 LYS A 25 15.650 -5.861 -31.566 1.00 61.34 H new ATOM 0 HD2 LYS A 25 15.941 -3.172 -32.800 1.00 23.14 H new ATOM 0 HD3 LYS A 25 15.838 -4.495 -33.944 1.00 23.14 H new ATOM 0 HE2 LYS A 25 13.879 -4.708 -31.744 1.00 72.13 H new ATOM 0 HE3 LYS A 25 13.686 -3.251 -32.698 1.00 72.13 H new ATOM 0 HZ1 LYS A 25 12.393 -5.070 -33.605 1.00 64.21 H new ATOM 0 HZ2 LYS A 25 13.601 -4.611 -34.708 1.00 64.21 H new ATOM 0 HZ3 LYS A 25 13.788 -6.023 -33.783 1.00 64.21 H new ATOM 416 N GLU A 26 18.335 -3.580 -28.143 1.00 13.10 N ATOM 417 CA GLU A 26 19.009 -2.613 -27.284 1.00 73.31 C ATOM 418 C GLU A 26 20.136 -3.277 -26.498 1.00 15.03 C ATOM 419 O GLU A 26 20.884 -2.612 -25.783 1.00 11.31 O ATOM 420 CB GLU A 26 18.009 -1.970 -26.320 1.00 63.22 C ATOM 421 CG GLU A 26 17.641 -2.858 -25.144 1.00 34.32 C ATOM 422 CD GLU A 26 18.292 -2.412 -23.849 1.00 64.33 C ATOM 423 OE1 GLU A 26 17.748 -1.497 -23.196 1.00 60.43 O ATOM 424 OE2 GLU A 26 19.346 -2.977 -23.489 1.00 60.44 O ATOM 0 H GLU A 26 17.427 -3.890 -27.798 1.00 13.10 H new ATOM 0 HA GLU A 26 19.440 -1.839 -27.919 1.00 73.31 H new ATOM 0 HB2 GLU A 26 18.429 -1.037 -25.943 1.00 63.22 H new ATOM 0 HB3 GLU A 26 17.103 -1.713 -26.868 1.00 63.22 H new ATOM 0 HG2 GLU A 26 16.558 -2.860 -25.020 1.00 34.32 H new ATOM 0 HG3 GLU A 26 17.939 -3.884 -25.361 1.00 34.32 H new ATOM 431 N GLY A 27 20.249 -4.595 -26.635 1.00 42.43 N ATOM 432 CA GLY A 27 21.286 -5.327 -25.932 1.00 31.20 C ATOM 433 C GLY A 27 22.541 -5.499 -26.765 1.00 32.34 C ATOM 434 O GLY A 27 23.653 -5.366 -26.257 1.00 64.11 O ATOM 0 H GLY A 27 19.641 -5.168 -27.220 1.00 42.43 H new ATOM 0 HA2 GLY A 27 21.535 -4.802 -25.010 1.00 31.20 H new ATOM 0 HA3 GLY A 27 20.905 -6.308 -25.648 1.00 31.20 H new ATOM 438 N ASN A 28 22.362 -5.798 -28.047 1.00 53.13 N ATOM 439 CA ASN A 28 23.489 -5.991 -28.952 1.00 3.02 C ATOM 440 C ASN A 28 24.011 -4.652 -29.464 1.00 4.12 C ATOM 441 O ASN A 28 25.212 -4.481 -29.675 1.00 2.51 O ATOM 442 CB ASN A 28 23.079 -6.875 -30.131 1.00 33.52 C ATOM 443 CG ASN A 28 22.378 -6.093 -31.224 1.00 52.43 C ATOM 444 OD1 ASN A 28 22.964 -5.801 -32.267 1.00 13.51 O ATOM 445 ND2 ASN A 28 21.117 -5.749 -30.990 1.00 53.21 N ATOM 0 H ASN A 28 21.447 -5.912 -28.483 1.00 53.13 H new ATOM 0 HA ASN A 28 24.287 -6.484 -28.397 1.00 3.02 H new ATOM 0 HB2 ASN A 28 23.964 -7.358 -30.544 1.00 33.52 H new ATOM 0 HB3 ASN A 28 22.420 -7.667 -29.776 1.00 33.52 H new ATOM 0 HD21 ASN A 28 20.594 -5.221 -31.689 1.00 53.21 H new ATOM 0 HD22 ASN A 28 20.671 -6.012 -30.111 1.00 53.21 H new ATOM 452 N LYS A 29 23.101 -3.705 -29.661 1.00 51.42 N ATOM 453 CA LYS A 29 23.468 -2.379 -30.146 1.00 74.55 C ATOM 454 C LYS A 29 24.081 -1.541 -29.029 1.00 74.32 C ATOM 455 O LYS A 29 24.640 -0.473 -29.277 1.00 61.03 O ATOM 456 CB LYS A 29 22.241 -1.666 -30.719 1.00 71.04 C ATOM 457 CG LYS A 29 21.331 -1.074 -29.657 1.00 54.25 C ATOM 458 CD LYS A 29 19.952 -0.762 -30.215 1.00 41.04 C ATOM 459 CE LYS A 29 19.994 0.413 -31.181 1.00 22.33 C ATOM 460 NZ LYS A 29 18.636 0.966 -31.441 1.00 3.05 N ATOM 0 H LYS A 29 22.103 -3.831 -29.492 1.00 51.42 H new ATOM 0 HA LYS A 29 24.211 -2.500 -30.934 1.00 74.55 H new ATOM 0 HB2 LYS A 29 22.572 -0.870 -31.386 1.00 71.04 H new ATOM 0 HB3 LYS A 29 21.670 -2.372 -31.323 1.00 71.04 H new ATOM 0 HG2 LYS A 29 21.238 -1.772 -28.825 1.00 54.25 H new ATOM 0 HG3 LYS A 29 21.778 -0.163 -29.260 1.00 54.25 H new ATOM 0 HD2 LYS A 29 19.558 -1.640 -30.726 1.00 41.04 H new ATOM 0 HD3 LYS A 29 19.269 -0.537 -29.396 1.00 41.04 H new ATOM 0 HE2 LYS A 29 20.633 1.196 -30.773 1.00 22.33 H new ATOM 0 HE3 LYS A 29 20.442 0.094 -32.122 1.00 22.33 H new ATOM 0 HZ1 LYS A 29 18.707 1.764 -32.104 1.00 3.05 H new ATOM 0 HZ2 LYS A 29 18.033 0.226 -31.854 1.00 3.05 H new ATOM 0 HZ3 LYS A 29 18.218 1.294 -30.547 1.00 3.05 H new ATOM 474 N ASP A 30 23.973 -2.033 -27.800 1.00 14.22 N ATOM 475 CA ASP A 30 24.519 -1.330 -26.645 1.00 32.14 C ATOM 476 C ASP A 30 25.972 -1.726 -26.405 1.00 44.11 C ATOM 477 O ASP A 30 26.563 -1.375 -25.383 1.00 54.11 O ATOM 478 CB ASP A 30 23.684 -1.628 -25.398 1.00 40.11 C ATOM 479 CG ASP A 30 22.655 -0.550 -25.119 1.00 43.10 C ATOM 480 OD1 ASP A 30 22.300 0.188 -26.061 1.00 53.41 O ATOM 481 OD2 ASP A 30 22.206 -0.444 -23.958 1.00 44.23 O ATOM 0 H ASP A 30 23.513 -2.916 -27.578 1.00 14.22 H new ATOM 0 HA ASP A 30 24.482 -0.260 -26.851 1.00 32.14 H new ATOM 0 HB2 ASP A 30 23.178 -2.585 -25.523 1.00 40.11 H new ATOM 0 HB3 ASP A 30 24.345 -1.727 -24.537 1.00 40.11 H new