USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 74 hydrogens (23 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 NoAdj-H: A 1 DPR H : A 1 DPR N : A 9 DGN C :(H bumps) USER MOD NoAdj-H: A 4 DHI H2 : A 4 DHI N : A 3 TYR C :(H bumps) USER MOD NoAdj-H: A 9 DGN H2 : A 9 DGN N : A 8 LEU C :(H bumps) USER MOD NoAdj-H: A 9 DGN H : A 9 DGN N : A 8 LEU C :(H bumps) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DPR A 1 13.870 32.895 25.864 1.00 0.00 N HETATM 2 CA DPR A 1 14.911 32.681 26.835 1.00 0.00 C HETATM 3 CB DPR A 1 14.430 31.573 27.774 1.00 0.00 C HETATM 4 CG DPR A 1 12.916 31.800 27.705 1.00 0.00 C HETATM 5 CD DPR A 1 12.657 32.215 26.263 1.00 0.00 C HETATM 6 C DPR A 1 15.362 33.895 27.639 1.00 0.00 C HETATM 7 O DPR A 1 14.550 34.771 27.936 1.00 0.00 O HETATM 0 HG3 DPR A 1 12.367 30.894 27.962 1.00 0.00 H new HETATM 0 HG2 DPR A 1 12.599 32.574 28.404 1.00 0.00 H new HETATM 0 HD3 DPR A 1 11.790 32.871 26.187 1.00 0.00 H new HETATM 0 HD2 DPR A 1 12.459 31.350 25.630 1.00 0.00 H new HETATM 0 HB3 DPR A 1 14.718 30.580 27.428 1.00 0.00 H new HETATM 0 HB2 DPR A 1 14.822 31.685 28.785 1.00 0.00 H new HETATM 0 HA DPR A 1 15.806 32.415 26.272 1.00 0.00 H new ATOM 15 N PRO A 2 16.662 33.999 27.933 1.00 0.00 N ATOM 16 CA PRO A 2 17.173 35.142 28.663 1.00 0.00 C ATOM 17 C PRO A 2 17.003 36.490 27.969 1.00 0.00 C ATOM 18 O PRO A 2 16.470 37.391 28.623 1.00 0.00 O ATOM 19 CB PRO A 2 18.631 34.821 28.955 1.00 0.00 C ATOM 20 CG PRO A 2 18.874 33.360 28.589 1.00 0.00 C ATOM 21 CD PRO A 2 17.686 33.001 27.703 1.00 0.00 C ATOM 0 HA PRO A 2 16.587 35.280 29.572 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.288 35.473 28.379 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.856 34.993 30.008 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.819 33.232 28.061 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.916 32.728 29.476 1.00 0.00 H new ATOM 0 HD2 PRO A 2 17.980 32.986 26.653 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.314 32.005 27.944 1.00 0.00 H new ATOM 29 N TYR A 3 17.251 36.572 26.662 1.00 0.00 N ATOM 30 CA TYR A 3 17.127 37.809 25.920 1.00 0.00 C ATOM 31 C TYR A 3 17.254 37.749 24.404 1.00 0.00 C ATOM 32 O TYR A 3 18.122 37.016 23.951 1.00 0.00 O ATOM 33 CB TYR A 3 18.004 38.913 26.506 1.00 0.00 C ATOM 34 CG TYR A 3 19.414 38.526 26.878 1.00 0.00 C ATOM 35 CD1 TYR A 3 19.749 38.171 28.190 1.00 0.00 C ATOM 36 CD2 TYR A 3 20.346 38.472 25.840 1.00 0.00 C ATOM 37 CE1 TYR A 3 21.054 37.704 28.404 1.00 0.00 C ATOM 38 CE2 TYR A 3 21.698 38.208 26.089 1.00 0.00 C ATOM 39 CZ TYR A 3 22.018 37.774 27.391 1.00 0.00 C ATOM 40 OH TYR A 3 23.304 37.399 27.651 1.00 0.00 O ATOM 0 H TYR A 3 17.544 35.777 26.094 1.00 0.00 H new ATOM 0 HA TYR A 3 16.074 38.051 26.061 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.053 39.729 25.785 1.00 0.00 H new ATOM 0 HB3 TYR A 3 17.511 39.304 27.396 1.00 0.00 H new ATOM 0 HD1 TYR A 3 19.037 38.253 28.998 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.017 38.637 24.825 1.00 0.00 H new ATOM 0 HE1 TYR A 3 21.319 37.285 29.363 1.00 0.00 H new ATOM 0 HE2 TYR A 3 22.453 38.330 25.326 1.00 0.00 H new ATOM 0 HH TYR A 3 23.846 37.507 26.842 1.00 0.00 H new HETATM 50 N DHI A 4 16.437 38.512 23.669 1.00 0.00 N HETATM 51 CA DHI A 4 16.492 38.598 22.216 1.00 0.00 C HETATM 52 C DHI A 4 15.205 39.056 21.559 1.00 0.00 C HETATM 53 O DHI A 4 14.329 39.581 22.233 1.00 0.00 O HETATM 54 CB DHI A 4 17.677 39.526 21.937 1.00 0.00 C HETATM 55 CG DHI A 4 17.667 40.780 22.769 1.00 0.00 C HETATM 56 ND1 DHI A 4 18.734 41.343 23.449 1.00 0.00 N HETATM 57 CD2 DHI A 4 16.621 41.669 22.859 1.00 0.00 C HETATM 58 CE1 DHI A 4 18.323 42.456 24.075 1.00 0.00 C HETATM 59 NE2 DHI A 4 17.052 42.672 23.709 1.00 0.00 N HETATM 0 HE2 DHI A 4 16.484 43.463 24.013 1.00 0.00 H new HETATM 0 HE1 DHI A 4 18.913 43.070 24.755 1.00 0.00 H new HETATM 0 HD2 DHI A 4 15.653 41.598 22.363 1.00 0.00 H new HETATM 0 HD1 DHI A 4 19.683 40.970 23.470 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.604 38.984 22.123 1.00 0.00 H new HETATM 0 HB2 DHI A 4 17.673 39.800 20.882 1.00 0.00 H new HETATM 0 HA DHI A 4 16.623 37.611 21.772 1.00 0.00 H new HETATM 0 H DHI A 4 15.577 38.752 24.162 1.00 0.00 H new ATOM 68 N PRO A 5 15.008 38.764 20.264 1.00 0.00 N ATOM 69 CA PRO A 5 13.702 38.875 19.647 1.00 0.00 C ATOM 70 C PRO A 5 12.628 38.060 20.353 1.00 0.00 C ATOM 71 O PRO A 5 12.823 37.155 21.163 1.00 0.00 O ATOM 72 CB PRO A 5 13.860 38.394 18.217 1.00 0.00 C ATOM 73 CG PRO A 5 15.361 38.364 17.917 1.00 0.00 C ATOM 74 CD PRO A 5 15.933 38.169 19.318 1.00 0.00 C ATOM 0 HA PRO A 5 13.368 39.911 19.706 1.00 0.00 H new ATOM 0 HB2 PRO A 5 13.422 37.403 18.093 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.342 39.060 17.527 1.00 0.00 H new ATOM 0 HG2 PRO A 5 15.631 37.550 17.244 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.708 39.288 17.455 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.067 37.108 19.531 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.914 38.637 19.398 1.00 0.00 H new ATOM 82 N LYS A 6 11.363 38.332 20.019 1.00 0.00 N ATOM 83 CA LYS A 6 10.220 37.856 20.770 1.00 0.00 C ATOM 84 C LYS A 6 9.881 36.379 20.591 1.00 0.00 C ATOM 85 O LYS A 6 9.589 35.684 21.549 1.00 0.00 O ATOM 86 CB LYS A 6 9.058 38.778 20.401 1.00 0.00 C ATOM 87 CG LYS A 6 7.689 38.568 21.044 1.00 0.00 C ATOM 88 CD LYS A 6 7.542 38.531 22.557 1.00 0.00 C ATOM 89 CE LYS A 6 6.134 38.201 23.020 1.00 0.00 C ATOM 90 NZ LYS A 6 6.040 38.231 24.486 1.00 0.00 N1+ ATOM 0 H LYS A 6 11.111 38.897 19.208 1.00 0.00 H new ATOM 0 HA LYS A 6 10.454 37.900 21.834 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.369 39.799 20.624 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.923 38.715 19.321 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.037 39.361 20.677 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.295 37.627 20.660 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.232 37.792 22.963 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.833 39.498 22.966 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.430 38.915 22.592 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.849 37.215 22.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.068 38.002 24.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.696 37.532 24.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.290 39.180 24.831 1.00 0.00 H new ATOM 104 N ASP A 7 9.903 35.892 19.351 1.00 0.00 N ATOM 105 CA ASP A 7 9.731 34.455 19.219 1.00 0.00 C ATOM 106 C ASP A 7 10.823 33.636 19.899 1.00 0.00 C ATOM 107 O ASP A 7 10.522 32.550 20.393 1.00 0.00 O ATOM 108 CB ASP A 7 9.750 34.279 17.702 1.00 0.00 C ATOM 109 CG ASP A 7 8.506 34.801 16.988 1.00 0.00 C ATOM 110 OD1 ASP A 7 8.692 35.797 16.252 1.00 0.00 O ATOM 111 OD2 ASP A 7 7.433 34.241 17.257 1.00 0.00 O1- ATOM 0 H ASP A 7 10.028 36.424 18.489 1.00 0.00 H new ATOM 0 HA ASP A 7 8.825 34.095 19.707 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.625 34.790 17.301 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.867 33.220 17.473 1.00 0.00 H new ATOM 116 N LEU A 8 12.030 34.211 19.917 1.00 0.00 N ATOM 117 CA LEU A 8 13.188 33.488 20.385 1.00 0.00 C ATOM 118 C LEU A 8 13.400 33.380 21.888 1.00 0.00 C ATOM 119 O LEU A 8 13.619 32.287 22.420 1.00 0.00 O ATOM 120 CB LEU A 8 14.438 34.120 19.759 1.00 0.00 C ATOM 121 CG LEU A 8 14.349 34.163 18.239 1.00 0.00 C ATOM 122 CD1 LEU A 8 15.753 34.351 17.673 1.00 0.00 C ATOM 123 CD2 LEU A 8 13.774 32.874 17.655 1.00 0.00 C ATOM 0 H LEU A 8 12.217 35.167 19.613 1.00 0.00 H new ATOM 0 HA LEU A 8 13.003 32.460 20.073 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.566 35.132 20.144 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.320 33.552 20.056 1.00 0.00 H new ATOM 0 HG LEU A 8 13.687 34.986 17.970 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.705 34.384 16.585 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.174 35.285 18.046 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.385 33.519 17.984 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.731 32.954 16.569 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.410 32.034 17.932 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.770 32.713 18.047 1.00 0.00 H new HETATM 135 N DGN A 9 13.120 34.437 22.656 1.00 0.00 N HETATM 136 CA DGN A 9 12.947 34.366 24.094 1.00 0.00 C HETATM 137 C DGN A 9 14.109 33.742 24.858 1.00 0.00 C HETATM 138 O DGN A 9 15.226 34.190 24.619 1.00 0.00 O HETATM 139 CB DGN A 9 12.748 35.743 24.718 1.00 0.00 C HETATM 140 CG DGN A 9 11.341 36.333 24.597 1.00 0.00 C HETATM 141 CD DGN A 9 11.326 37.850 24.713 1.00 0.00 C HETATM 142 OE1 DGN A 9 10.783 38.492 25.599 1.00 0.00 O HETATM 143 NE2 DGN A 9 11.878 38.611 23.766 1.00 0.00 N HETATM 0 HE22 DGN A 9 11.862 39.627 23.854 1.00 0.00 H new HETATM 0 HE21 DGN A 9 12.316 38.177 22.954 1.00 0.00 H new HETATM 0 HG3 DGN A 9 10.911 36.042 23.638 1.00 0.00 H new HETATM 0 HG2 DGN A 9 10.705 35.907 25.374 1.00 0.00 H new HETATM 0 HB3 DGN A 9 13.006 35.683 25.775 1.00 0.00 H new HETATM 0 HB2 DGN A 9 13.453 36.435 24.257 1.00 0.00 H new HETATM 0 HA DGN A 9 12.067 33.730 24.189 1.00 0.00 H new TER 152 DGN A 9