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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.419 X(o=-0.42,f=-0.42) USER MOD Single : A 29 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.168) USER MOD ----------------------------------------------------------------- ATOM 309 N PHE A 19 15.601 -10.671 -22.508 1.00 21.04 N ATOM 310 CA PHE A 19 15.511 -10.011 -23.805 1.00 30.21 C ATOM 311 C PHE A 19 14.084 -10.062 -24.343 1.00 60.10 C ATOM 312 O PHE A 19 13.328 -10.986 -24.043 1.00 45.44 O ATOM 313 CB PHE A 19 16.468 -10.668 -24.802 1.00 51.32 C ATOM 314 CG PHE A 19 16.011 -12.020 -25.270 1.00 24.13 C ATOM 315 CD1 PHE A 19 15.189 -12.143 -26.378 1.00 62.41 C ATOM 316 CD2 PHE A 19 16.405 -13.168 -24.601 1.00 72.11 C ATOM 317 CE1 PHE A 19 14.767 -13.387 -26.810 1.00 1.32 C ATOM 318 CE2 PHE A 19 15.986 -14.414 -25.028 1.00 62.24 C ATOM 319 CZ PHE A 19 15.167 -14.524 -26.135 1.00 1.51 C ATOM 0 HA PHE A 19 15.794 -8.967 -23.674 1.00 30.21 H new ATOM 0 HB2 PHE A 19 16.585 -10.014 -25.666 1.00 51.32 H new ATOM 0 HB3 PHE A 19 17.451 -10.765 -24.340 1.00 51.32 H new ATOM 0 HD1 PHE A 19 14.874 -11.258 -26.910 1.00 62.41 H new ATOM 0 HD2 PHE A 19 17.047 -13.088 -23.736 1.00 72.11 H new ATOM 0 HE1 PHE A 19 14.125 -13.470 -27.675 1.00 1.32 H new ATOM 0 HE2 PHE A 19 16.299 -15.301 -24.497 1.00 62.24 H new ATOM 0 HZ PHE A 19 14.840 -15.497 -26.472 1.00 1.51 H new ATOM 329 N GLY A 20 13.722 -9.061 -25.140 1.00 1.02 N ATOM 330 CA GLY A 20 12.387 -9.009 -25.707 1.00 22.53 C ATOM 331 C GLY A 20 11.545 -7.901 -25.107 1.00 0.00 C ATOM 332 O GLY A 20 10.318 -7.996 -25.065 1.00 42.02 O ATOM 0 H GLY A 20 14.330 -8.285 -25.403 1.00 1.02 H new ATOM 0 HA2 GLY A 20 12.459 -8.863 -26.785 1.00 22.53 H new ATOM 0 HA3 GLY A 20 11.890 -9.966 -25.547 1.00 22.53 H new ATOM 336 N LYS A 21 12.204 -6.846 -24.639 1.00 62.34 N ATOM 337 CA LYS A 21 11.509 -5.714 -24.038 1.00 64.21 C ATOM 338 C LYS A 21 12.421 -4.493 -23.964 1.00 20.53 C ATOM 339 O LYS A 21 12.245 -3.627 -23.109 1.00 2.52 O ATOM 340 CB LYS A 21 11.013 -6.079 -22.637 1.00 62.52 C ATOM 341 CG LYS A 21 12.107 -6.601 -21.721 1.00 40.42 C ATOM 342 CD LYS A 21 12.771 -5.473 -20.948 1.00 61.43 C ATOM 343 CE LYS A 21 12.948 -5.833 -19.481 1.00 3.40 C ATOM 344 NZ LYS A 21 12.710 -4.663 -18.591 1.00 13.12 N ATOM 0 H LYS A 21 13.219 -6.752 -24.665 1.00 62.34 H new ATOM 0 HA LYS A 21 10.653 -5.469 -24.667 1.00 64.21 H new ATOM 0 HB2 LYS A 21 10.558 -5.200 -22.181 1.00 62.52 H new ATOM 0 HB3 LYS A 21 10.231 -6.834 -22.723 1.00 62.52 H new ATOM 0 HG2 LYS A 21 11.684 -7.323 -21.022 1.00 40.42 H new ATOM 0 HG3 LYS A 21 12.856 -7.129 -22.311 1.00 40.42 H new ATOM 0 HD2 LYS A 21 13.743 -5.251 -21.389 1.00 61.43 H new ATOM 0 HD3 LYS A 21 12.168 -4.569 -21.032 1.00 61.43 H new ATOM 0 HE2 LYS A 21 12.259 -6.636 -19.218 1.00 3.40 H new ATOM 0 HE3 LYS A 21 13.957 -6.213 -19.319 1.00 3.40 H new ATOM 0 HZ1 LYS A 21 12.840 -4.949 -17.600 1.00 13.12 H new ATOM 0 HZ2 LYS A 21 13.384 -3.906 -18.825 1.00 13.12 H new ATOM 0 HZ3 LYS A 21 11.739 -4.316 -18.726 1.00 13.12 H new ATOM 358 N GLY A 22 13.395 -4.432 -24.867 1.00 2.14 N ATOM 359 CA GLY A 22 14.319 -3.313 -24.886 1.00 53.42 C ATOM 360 C GLY A 22 15.665 -3.661 -24.284 1.00 64.53 C ATOM 361 O GLY A 22 16.658 -2.975 -24.527 1.00 32.40 O ATOM 0 H GLY A 22 13.561 -5.137 -25.585 1.00 2.14 H new ATOM 0 HA2 GLY A 22 14.460 -2.980 -25.914 1.00 53.42 H new ATOM 0 HA3 GLY A 22 13.884 -2.478 -24.337 1.00 53.42 H new ATOM 365 N ALA A 23 15.700 -4.730 -23.495 1.00 62.54 N ATOM 366 CA ALA A 23 16.935 -5.169 -22.857 1.00 61.12 C ATOM 367 C ALA A 23 18.020 -5.446 -23.893 1.00 11.44 C ATOM 368 O ALA A 23 19.055 -4.779 -23.914 1.00 52.40 O ATOM 369 CB ALA A 23 16.681 -6.409 -22.012 1.00 40.42 C ATOM 0 H ALA A 23 14.887 -5.308 -23.282 1.00 62.54 H new ATOM 0 HA ALA A 23 17.285 -4.366 -22.208 1.00 61.12 H new ATOM 0 HB1 ALA A 23 17.612 -6.726 -21.542 1.00 40.42 H new ATOM 0 HB2 ALA A 23 15.945 -6.180 -21.242 1.00 40.42 H new ATOM 0 HB3 ALA A 23 16.304 -7.211 -22.647 1.00 40.42 H new ATOM 375 N ILE A 24 17.777 -6.433 -24.748 1.00 52.53 N ATOM 376 CA ILE A 24 18.733 -6.796 -25.786 1.00 64.12 C ATOM 377 C ILE A 24 18.790 -5.734 -26.878 1.00 52.55 C ATOM 378 O ILE A 24 19.825 -5.534 -27.514 1.00 25.32 O ATOM 379 CB ILE A 24 18.384 -8.154 -26.424 1.00 14.42 C ATOM 380 CG1 ILE A 24 19.543 -8.648 -27.292 1.00 14.11 C ATOM 381 CG2 ILE A 24 17.109 -8.039 -27.247 1.00 63.40 C ATOM 382 CD1 ILE A 24 20.682 -9.244 -26.496 1.00 23.02 C ATOM 0 H ILE A 24 16.926 -6.996 -24.742 1.00 52.53 H new ATOM 0 HA ILE A 24 19.708 -6.870 -25.304 1.00 64.12 H new ATOM 0 HB ILE A 24 18.216 -8.881 -25.629 1.00 14.42 H new ATOM 0 HG12 ILE A 24 19.169 -9.395 -27.992 1.00 14.11 H new ATOM 0 HG13 ILE A 24 19.922 -7.816 -27.886 1.00 14.11 H new ATOM 0 HG21 ILE A 24 16.875 -9.006 -27.692 1.00 63.40 H new ATOM 0 HG22 ILE A 24 16.287 -7.727 -26.603 1.00 63.40 H new ATOM 0 HG23 ILE A 24 17.251 -7.301 -28.037 1.00 63.40 H new ATOM 0 HD11 ILE A 24 21.468 -9.573 -27.176 1.00 23.02 H new ATOM 0 HD12 ILE A 24 21.082 -8.493 -25.815 1.00 23.02 H new ATOM 0 HD13 ILE A 24 20.318 -10.097 -25.923 1.00 23.02 H new ATOM 394 N LYS A 25 17.669 -5.052 -27.091 1.00 45.42 N ATOM 395 CA LYS A 25 17.590 -4.006 -28.104 1.00 62.04 C ATOM 396 C LYS A 25 18.527 -2.850 -27.768 1.00 21.31 C ATOM 397 O LYS A 25 19.335 -2.433 -28.597 1.00 72.32 O ATOM 398 CB LYS A 25 16.154 -3.493 -28.226 1.00 74.11 C ATOM 399 CG LYS A 25 15.116 -4.600 -28.294 1.00 21.32 C ATOM 400 CD LYS A 25 13.741 -4.055 -28.640 1.00 74.32 C ATOM 401 CE LYS A 25 12.643 -5.045 -28.283 1.00 74.52 C ATOM 402 NZ LYS A 25 11.775 -5.357 -29.453 1.00 21.12 N ATOM 0 H LYS A 25 16.802 -5.205 -26.575 1.00 45.42 H new ATOM 0 HA LYS A 25 17.899 -4.435 -29.057 1.00 62.04 H new ATOM 0 HB2 LYS A 25 15.933 -2.851 -27.373 1.00 74.11 H new ATOM 0 HB3 LYS A 25 16.073 -2.875 -29.120 1.00 74.11 H new ATOM 0 HG2 LYS A 25 15.415 -5.335 -29.041 1.00 21.32 H new ATOM 0 HG3 LYS A 25 15.072 -5.118 -27.336 1.00 21.32 H new ATOM 0 HD2 LYS A 25 13.575 -3.118 -28.108 1.00 74.32 H new ATOM 0 HD3 LYS A 25 13.696 -3.828 -29.705 1.00 74.32 H new ATOM 0 HE2 LYS A 25 13.091 -5.965 -27.908 1.00 74.52 H new ATOM 0 HE3 LYS A 25 12.033 -4.636 -27.477 1.00 74.52 H new ATOM 0 HZ1 LYS A 25 11.039 -6.035 -29.169 1.00 21.12 H new ATOM 0 HZ2 LYS A 25 11.327 -4.483 -29.796 1.00 21.12 H new ATOM 0 HZ3 LYS A 25 12.352 -5.771 -30.213 1.00 21.12 H new ATOM 416 N GLU A 26 18.414 -2.339 -26.546 1.00 53.31 N ATOM 417 CA GLU A 26 19.252 -1.232 -26.101 1.00 51.54 C ATOM 418 C GLU A 26 20.669 -1.710 -25.797 1.00 52.24 C ATOM 419 O GLU A 26 21.559 -0.909 -25.516 1.00 10.31 O ATOM 420 CB GLU A 26 18.647 -0.572 -24.860 1.00 44.54 C ATOM 421 CG GLU A 26 18.870 -1.361 -23.582 1.00 33.44 C ATOM 422 CD GLU A 26 19.913 -0.731 -22.680 1.00 42.42 C ATOM 423 OE1 GLU A 26 19.850 0.499 -22.471 1.00 43.11 O ATOM 424 OE2 GLU A 26 20.792 -1.466 -22.184 1.00 42.33 O ATOM 0 H GLU A 26 17.751 -2.674 -25.847 1.00 53.31 H new ATOM 0 HA GLU A 26 19.300 -0.499 -26.907 1.00 51.54 H new ATOM 0 HB2 GLU A 26 19.076 0.423 -24.742 1.00 44.54 H new ATOM 0 HB3 GLU A 26 17.576 -0.441 -25.014 1.00 44.54 H new ATOM 0 HG2 GLU A 26 17.928 -1.441 -23.040 1.00 33.44 H new ATOM 0 HG3 GLU A 26 19.179 -2.375 -23.835 1.00 33.44 H new ATOM 431 N GLY A 27 20.869 -3.023 -25.856 1.00 44.12 N ATOM 432 CA GLY A 27 22.179 -3.586 -25.584 1.00 71.23 C ATOM 433 C GLY A 27 22.984 -3.818 -26.848 1.00 31.24 C ATOM 434 O GLY A 27 24.153 -3.444 -26.924 1.00 23.13 O ATOM 0 H GLY A 27 20.148 -3.707 -26.087 1.00 44.12 H new ATOM 0 HA2 GLY A 27 22.729 -2.915 -24.924 1.00 71.23 H new ATOM 0 HA3 GLY A 27 22.062 -4.531 -25.053 1.00 71.23 H new ATOM 438 N ASN A 28 22.357 -4.439 -27.841 1.00 73.04 N ATOM 439 CA ASN A 28 23.023 -4.723 -29.107 1.00 44.31 C ATOM 440 C ASN A 28 23.240 -3.442 -29.907 1.00 53.21 C ATOM 441 O ASN A 28 24.239 -3.297 -30.611 1.00 62.43 O ATOM 442 CB ASN A 28 22.201 -5.718 -29.929 1.00 3.23 C ATOM 443 CG ASN A 28 21.143 -5.035 -30.774 1.00 3.12 C ATOM 444 OD1 ASN A 28 21.280 -4.928 -31.993 1.00 22.14 O ATOM 445 ND2 ASN A 28 20.081 -4.568 -30.128 1.00 72.31 N ATOM 0 H ASN A 28 21.388 -4.755 -27.794 1.00 73.04 H new ATOM 0 HA ASN A 28 23.996 -5.162 -28.886 1.00 44.31 H new ATOM 0 HB2 ASN A 28 22.867 -6.288 -30.577 1.00 3.23 H new ATOM 0 HB3 ASN A 28 21.722 -6.431 -29.258 1.00 3.23 H new ATOM 0 HD21 ASN A 28 19.337 -4.098 -30.643 1.00 72.31 H new ATOM 0 HD22 ASN A 28 20.010 -4.679 -29.117 1.00 72.31 H new ATOM 452 N LYS A 29 22.296 -2.513 -29.793 1.00 70.34 N ATOM 453 CA LYS A 29 22.382 -1.243 -30.504 1.00 4.14 C ATOM 454 C LYS A 29 23.368 -0.302 -29.818 1.00 64.31 C ATOM 455 O LYS A 29 23.948 0.577 -30.456 1.00 31.11 O ATOM 456 CB LYS A 29 21.003 -0.584 -30.582 1.00 63.11 C ATOM 457 CG LYS A 29 20.569 0.075 -29.284 1.00 43.14 C ATOM 458 CD LYS A 29 19.094 0.439 -29.310 1.00 3.01 C ATOM 459 CE LYS A 29 18.850 1.819 -28.719 1.00 4.11 C ATOM 460 NZ LYS A 29 17.818 1.789 -27.646 1.00 25.53 N ATOM 0 H LYS A 29 21.462 -2.616 -29.215 1.00 70.34 H new ATOM 0 HA LYS A 29 22.740 -1.444 -31.514 1.00 4.14 H new ATOM 0 HB2 LYS A 29 21.012 0.164 -31.374 1.00 63.11 H new ATOM 0 HB3 LYS A 29 20.266 -1.336 -30.862 1.00 63.11 H new ATOM 0 HG2 LYS A 29 20.764 -0.599 -28.450 1.00 43.14 H new ATOM 0 HG3 LYS A 29 21.163 0.973 -29.114 1.00 43.14 H new ATOM 0 HD2 LYS A 29 18.730 0.412 -30.337 1.00 3.01 H new ATOM 0 HD3 LYS A 29 18.525 -0.303 -28.750 1.00 3.01 H new ATOM 0 HE2 LYS A 29 19.783 2.211 -28.314 1.00 4.11 H new ATOM 0 HE3 LYS A 29 18.534 2.501 -29.508 1.00 4.11 H new ATOM 0 HZ1 LYS A 29 17.484 2.756 -27.458 1.00 25.53 H new ATOM 0 HZ2 LYS A 29 17.017 1.199 -27.951 1.00 25.53 H new ATOM 0 HZ3 LYS A 29 18.231 1.391 -26.778 1.00 25.53 H new ATOM 474 N ASP A 30 23.555 -0.494 -28.517 1.00 32.21 N ATOM 475 CA ASP A 30 24.473 0.336 -27.746 1.00 20.45 C ATOM 476 C ASP A 30 25.914 0.117 -28.198 1.00 35.25 C ATOM 477 O ASP A 30 26.805 0.900 -27.868 1.00 71.32 O ATOM 478 CB ASP A 30 24.341 0.028 -26.253 1.00 63.32 C ATOM 479 CG ASP A 30 23.596 1.113 -25.502 1.00 34.13 C ATOM 480 OD1 ASP A 30 22.667 1.709 -26.087 1.00 65.40 O ATOM 481 OD2 ASP A 30 23.941 1.367 -24.329 1.00 12.15 O ATOM 0 H ASP A 30 23.083 -1.217 -27.974 1.00 32.21 H new ATOM 0 HA ASP A 30 24.212 1.380 -27.918 1.00 20.45 H new ATOM 0 HB2 ASP A 30 23.820 -0.921 -26.125 1.00 63.32 H new ATOM 0 HB3 ASP A 30 25.334 -0.093 -25.821 1.00 63.32 H new