USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 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 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+ -174:sc= -0.0101 (180deg=-0.0778) USER MOD ----------------------------------------------------------------- HETATM 1 N DPR A 1 14.415 32.452 25.720 1.00 0.00 N HETATM 2 CA DPR A 1 15.570 32.619 26.577 1.00 0.00 C HETATM 3 CB DPR A 1 15.644 31.432 27.532 1.00 0.00 C HETATM 4 CG DPR A 1 14.864 30.391 26.738 1.00 0.00 C HETATM 5 CD DPR A 1 13.778 31.177 26.009 1.00 0.00 C HETATM 6 C DPR A 1 15.561 33.937 27.335 1.00 0.00 C HETATM 7 O DPR A 1 14.539 34.604 27.382 1.00 0.00 O HETATM 0 HG3 DPR A 1 15.510 29.867 26.034 1.00 0.00 H new HETATM 0 HG2 DPR A 1 14.431 29.637 27.396 1.00 0.00 H new HETATM 0 HD3 DPR A 1 12.890 31.304 26.629 1.00 0.00 H new HETATM 0 HD2 DPR A 1 13.461 30.671 25.097 1.00 0.00 H new HETATM 0 HB3 DPR A 1 16.670 31.121 27.729 1.00 0.00 H new HETATM 0 HB2 DPR A 1 15.186 31.647 28.497 1.00 0.00 H new HETATM 0 HA DPR A 1 16.460 32.650 25.949 1.00 0.00 H new ATOM 15 N PRO A 2 16.710 34.294 27.927 1.00 0.00 N ATOM 16 CA PRO A 2 16.679 35.486 28.757 1.00 0.00 C ATOM 17 C PRO A 2 16.624 36.829 28.024 1.00 0.00 C ATOM 18 O PRO A 2 16.029 37.728 28.616 1.00 0.00 O ATOM 19 CB PRO A 2 17.875 35.316 29.689 1.00 0.00 C ATOM 20 CG PRO A 2 18.876 34.497 28.866 1.00 0.00 C ATOM 21 CD PRO A 2 17.991 33.637 27.963 1.00 0.00 C ATOM 0 HA PRO A 2 15.734 35.553 29.296 1.00 0.00 H new ATOM 0 HB2 PRO A 2 18.293 36.279 29.981 1.00 0.00 H new ATOM 0 HB3 PRO A 2 17.595 34.798 30.607 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.536 35.140 28.284 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.511 33.883 29.505 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.416 33.555 26.963 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.900 32.624 28.355 1.00 0.00 H new ATOM 29 N TYR A 3 17.130 36.879 26.791 1.00 0.00 N ATOM 30 CA TYR A 3 17.066 38.048 25.947 1.00 0.00 C ATOM 31 C TYR A 3 17.111 37.622 24.487 1.00 0.00 C ATOM 32 O TYR A 3 17.727 36.617 24.118 1.00 0.00 O ATOM 33 CB TYR A 3 18.117 39.045 26.424 1.00 0.00 C ATOM 34 CG TYR A 3 19.533 38.517 26.494 1.00 0.00 C ATOM 35 CD1 TYR A 3 20.491 38.513 25.467 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.874 37.977 27.736 1.00 0.00 C ATOM 37 CE1 TYR A 3 21.806 38.095 25.695 1.00 0.00 C ATOM 38 CE2 TYR A 3 21.146 37.417 27.932 1.00 0.00 C ATOM 39 CZ TYR A 3 22.151 37.598 26.966 1.00 0.00 C ATOM 40 OH TYR A 3 23.424 37.130 27.152 1.00 0.00 O ATOM 0 H TYR A 3 17.602 36.088 26.353 1.00 0.00 H new ATOM 0 HA TYR A 3 16.122 38.588 26.024 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.102 39.908 25.758 1.00 0.00 H new ATOM 0 HB3 TYR A 3 17.832 39.401 27.414 1.00 0.00 H new ATOM 0 HD1 TYR A 3 20.206 38.840 24.478 1.00 0.00 H new ATOM 0 HD2 TYR A 3 19.159 37.990 28.545 1.00 0.00 H new ATOM 0 HE1 TYR A 3 22.544 38.153 24.909 1.00 0.00 H new ATOM 0 HE2 TYR A 3 21.353 36.847 28.826 1.00 0.00 H new ATOM 0 HH TYR A 3 23.526 36.818 28.075 1.00 0.00 H new HETATM 50 N DHI A 4 16.466 38.457 23.670 1.00 0.00 N HETATM 51 CA DHI A 4 16.331 38.355 22.226 1.00 0.00 C HETATM 52 C DHI A 4 15.150 39.109 21.631 1.00 0.00 C HETATM 53 O DHI A 4 14.660 40.045 22.262 1.00 0.00 O HETATM 54 CB DHI A 4 17.637 38.941 21.711 1.00 0.00 C HETATM 55 CG DHI A 4 17.608 40.347 21.168 1.00 0.00 C HETATM 56 ND1 DHI A 4 17.855 40.633 19.839 1.00 0.00 N HETATM 57 CD2 DHI A 4 17.371 41.519 21.846 1.00 0.00 C HETATM 58 CE1 DHI A 4 17.540 41.927 19.643 1.00 0.00 C HETATM 59 NE2 DHI A 4 17.365 42.486 20.860 1.00 0.00 N HETATM 0 HE2 DHI A 4 17.245 43.485 21.028 1.00 0.00 H new HETATM 0 HE1 DHI A 4 17.444 42.430 18.681 1.00 0.00 H new HETATM 0 HD2 DHI A 4 17.222 41.654 22.917 1.00 0.00 H new HETATM 0 HD1 DHI A 4 18.210 39.984 19.137 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.362 38.910 22.524 1.00 0.00 H new HETATM 0 HB2 DHI A 4 18.012 38.286 20.925 1.00 0.00 H new HETATM 0 HA DHI A 4 16.140 37.321 21.939 1.00 0.00 H new HETATM 0 H DHI A 4 15.795 39.005 24.208 1.00 0.00 H new ATOM 68 N PRO A 5 14.724 38.807 20.405 1.00 0.00 N ATOM 69 CA PRO A 5 13.907 39.728 19.641 1.00 0.00 C ATOM 70 C PRO A 5 12.448 39.718 20.068 1.00 0.00 C ATOM 71 O PRO A 5 11.894 40.639 20.660 1.00 0.00 O ATOM 72 CB PRO A 5 14.076 39.415 18.157 1.00 0.00 C ATOM 73 CG PRO A 5 15.307 38.514 18.090 1.00 0.00 C ATOM 74 CD PRO A 5 15.319 37.863 19.477 1.00 0.00 C ATOM 0 HA PRO A 5 14.249 40.744 19.838 1.00 0.00 H new ATOM 0 HB2 PRO A 5 13.196 38.914 17.755 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.219 40.325 17.574 1.00 0.00 H new ATOM 0 HG2 PRO A 5 15.224 37.773 17.295 1.00 0.00 H new ATOM 0 HG3 PRO A 5 16.217 39.084 17.901 1.00 0.00 H new ATOM 0 HD2 PRO A 5 14.758 36.929 19.467 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.338 37.619 19.778 1.00 0.00 H new ATOM 82 N LYS A 6 11.849 38.536 19.908 1.00 0.00 N ATOM 83 CA LYS A 6 10.540 38.270 20.478 1.00 0.00 C ATOM 84 C LYS A 6 10.423 36.757 20.544 1.00 0.00 C ATOM 85 O LYS A 6 10.438 36.261 21.676 1.00 0.00 O ATOM 86 CB LYS A 6 9.518 39.002 19.624 1.00 0.00 C ATOM 87 CG LYS A 6 8.059 39.198 20.038 1.00 0.00 C ATOM 88 CD LYS A 6 7.077 39.863 19.072 1.00 0.00 C ATOM 89 CE LYS A 6 5.776 40.161 19.791 1.00 0.00 C ATOM 90 NZ LYS A 6 5.106 38.986 20.366 1.00 0.00 N1+ ATOM 0 H LYS A 6 12.253 37.756 19.390 1.00 0.00 H new ATOM 0 HA LYS A 6 10.371 38.638 21.490 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.923 39.998 19.446 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.498 38.490 18.662 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.657 38.216 20.286 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.058 39.784 20.957 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.506 40.785 18.679 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.891 39.209 18.220 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.974 40.876 20.590 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.094 40.645 19.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.180 39.266 20.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.973 38.266 19.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.691 38.593 21.131 1.00 0.00 H new ATOM 104 N ASP A 7 10.172 35.953 19.509 1.00 0.00 N ATOM 105 CA ASP A 7 9.651 34.604 19.663 1.00 0.00 C ATOM 106 C ASP A 7 10.630 33.616 20.264 1.00 0.00 C ATOM 107 O ASP A 7 10.187 32.679 20.923 1.00 0.00 O ATOM 108 CB ASP A 7 9.166 34.037 18.327 1.00 0.00 C ATOM 109 CG ASP A 7 8.151 32.944 18.614 1.00 0.00 C ATOM 110 OD1 ASP A 7 8.094 31.896 17.923 1.00 0.00 O ATOM 111 OD2 ASP A 7 7.238 33.176 19.434 1.00 0.00 O1- ATOM 0 H ASP A 7 10.327 36.226 18.538 1.00 0.00 H new ATOM 0 HA ASP A 7 8.824 34.718 20.364 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.716 34.824 17.721 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.005 33.637 17.757 1.00 0.00 H new ATOM 116 N LEU A 8 11.940 33.814 20.035 1.00 0.00 N ATOM 117 CA LEU A 8 12.827 32.719 20.364 1.00 0.00 C ATOM 118 C LEU A 8 13.032 32.418 21.840 1.00 0.00 C ATOM 119 O LEU A 8 13.586 31.370 22.158 1.00 0.00 O ATOM 120 CB LEU A 8 14.141 32.901 19.604 1.00 0.00 C ATOM 121 CG LEU A 8 14.163 32.819 18.079 1.00 0.00 C ATOM 122 CD1 LEU A 8 15.524 33.205 17.494 1.00 0.00 C ATOM 123 CD2 LEU A 8 13.823 31.456 17.512 1.00 0.00 C ATOM 0 H LEU A 8 12.370 34.657 19.654 1.00 0.00 H new ATOM 0 HA LEU A 8 12.317 31.813 20.035 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.543 33.876 19.881 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.838 32.151 19.978 1.00 0.00 H new ATOM 0 HG LEU A 8 13.387 33.528 17.790 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.487 33.130 16.407 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.766 34.229 17.779 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.290 32.531 17.878 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.864 31.494 16.423 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.541 30.721 17.877 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.819 31.171 17.827 1.00 0.00 H new HETATM 135 N DGN A 9 12.552 33.326 22.698 1.00 0.00 N HETATM 136 CA DGN A 9 12.918 33.441 24.097 1.00 0.00 C HETATM 137 C DGN A 9 14.314 32.987 24.499 1.00 0.00 C HETATM 138 O DGN A 9 15.270 33.161 23.754 1.00 0.00 O HETATM 139 CB DGN A 9 12.744 34.897 24.526 1.00 0.00 C HETATM 140 CG DGN A 9 13.538 35.872 23.670 1.00 0.00 C HETATM 141 CD DGN A 9 13.187 37.304 24.061 1.00 0.00 C HETATM 142 OE1 DGN A 9 13.802 37.880 24.953 1.00 0.00 O HETATM 143 NE2 DGN A 9 12.122 37.890 23.506 1.00 0.00 N HETATM 0 HE22 DGN A 9 11.877 38.847 23.759 1.00 0.00 H new HETATM 0 HE21 DGN A 9 11.554 37.380 22.829 1.00 0.00 H new HETATM 0 HG3 DGN A 9 14.606 35.700 23.802 1.00 0.00 H new HETATM 0 HG2 DGN A 9 13.317 35.708 22.615 1.00 0.00 H new HETATM 0 HB3 DGN A 9 11.687 35.159 24.479 1.00 0.00 H new HETATM 0 HB2 DGN A 9 13.052 35.002 25.566 1.00 0.00 H new HETATM 0 HA DGN A 9 12.251 32.744 24.605 1.00 0.00 H new HETATM 0 H2 DGN A 9 11.626 33.619 22.387 1.00 0.00 H new TER 152 DGN A 9