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 13.973 33.018 25.766 1.00 0.00 N HETATM 2 CA DPR A 1 15.024 32.720 26.721 1.00 0.00 C HETATM 3 CB DPR A 1 14.501 31.450 27.392 1.00 0.00 C HETATM 4 CG DPR A 1 13.466 30.916 26.412 1.00 0.00 C HETATM 5 CD DPR A 1 12.813 32.148 25.775 1.00 0.00 C HETATM 6 C DPR A 1 15.403 33.846 27.668 1.00 0.00 C HETATM 7 O DPR A 1 14.575 34.719 27.886 1.00 0.00 O HETATM 0 HG3 DPR A 1 13.934 30.287 25.655 1.00 0.00 H new HETATM 0 HG2 DPR A 1 12.725 30.302 26.923 1.00 0.00 H new HETATM 0 HD3 DPR A 1 11.989 32.546 26.368 1.00 0.00 H new HETATM 0 HD2 DPR A 1 12.422 31.952 24.777 1.00 0.00 H new HETATM 0 HB3 DPR A 1 15.301 30.729 27.560 1.00 0.00 H new HETATM 0 HB2 DPR A 1 14.057 31.666 28.364 1.00 0.00 H new HETATM 0 HA DPR A 1 15.993 32.583 26.242 1.00 0.00 H new ATOM 15 N PRO A 2 16.665 33.951 28.101 1.00 0.00 N ATOM 16 CA PRO A 2 17.171 35.156 28.719 1.00 0.00 C ATOM 17 C PRO A 2 17.068 36.435 27.900 1.00 0.00 C ATOM 18 O PRO A 2 16.743 37.448 28.510 1.00 0.00 O ATOM 19 CB PRO A 2 18.581 34.836 29.176 1.00 0.00 C ATOM 20 CG PRO A 2 18.637 33.313 29.207 1.00 0.00 C ATOM 21 CD PRO A 2 17.682 32.914 28.082 1.00 0.00 C ATOM 0 HA PRO A 2 16.524 35.414 29.558 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.323 35.246 28.491 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.785 35.261 30.159 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.647 32.942 29.031 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.315 32.916 30.170 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.193 32.873 27.120 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.250 31.928 28.255 1.00 0.00 H new ATOM 29 N TYR A 3 17.266 36.483 26.580 1.00 0.00 N ATOM 30 CA TYR A 3 17.351 37.737 25.855 1.00 0.00 C ATOM 31 C TYR A 3 17.294 37.570 24.353 1.00 0.00 C ATOM 32 O TYR A 3 18.027 36.792 23.734 1.00 0.00 O ATOM 33 CB TYR A 3 18.717 38.307 26.212 1.00 0.00 C ATOM 34 CG TYR A 3 19.122 39.695 25.759 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.386 40.733 26.333 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.967 40.016 24.693 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.507 42.083 25.976 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.183 41.353 24.336 1.00 0.00 C ATOM 39 CZ TYR A 3 19.376 42.352 24.896 1.00 0.00 C ATOM 40 OH TYR A 3 19.294 43.658 24.501 1.00 0.00 O ATOM 0 H TYR A 3 17.370 35.655 25.994 1.00 0.00 H new ATOM 0 HA TYR A 3 16.507 38.370 26.128 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.797 38.289 27.299 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.464 37.614 25.826 1.00 0.00 H new ATOM 0 HD1 TYR A 3 17.675 40.478 27.105 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.457 39.228 24.141 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.971 42.866 26.493 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.964 41.611 23.636 1.00 0.00 H new ATOM 0 HH TYR A 3 19.908 43.813 23.753 1.00 0.00 H new HETATM 50 N DHI A 4 16.477 38.314 23.606 1.00 0.00 N HETATM 51 CA DHI A 4 16.385 38.400 22.162 1.00 0.00 C HETATM 52 C DHI A 4 15.040 38.735 21.546 1.00 0.00 C HETATM 53 O DHI A 4 14.173 39.219 22.273 1.00 0.00 O HETATM 54 CB DHI A 4 17.470 39.406 21.762 1.00 0.00 C HETATM 55 CG DHI A 4 17.230 40.860 22.024 1.00 0.00 C HETATM 56 ND1 DHI A 4 16.382 41.418 22.964 1.00 0.00 N HETATM 57 CD2 DHI A 4 17.696 41.879 21.224 1.00 0.00 C HETATM 58 CE1 DHI A 4 16.188 42.709 22.617 1.00 0.00 C HETATM 59 NE2 DHI A 4 17.020 43.021 21.607 1.00 0.00 N HETATM 0 HE2 DHI A 4 17.133 43.946 21.193 1.00 0.00 H new HETATM 0 HE1 DHI A 4 15.473 43.388 23.081 1.00 0.00 H new HETATM 0 HD2 DHI A 4 18.451 41.800 20.442 1.00 0.00 H new HETATM 0 HD1 DHI A 4 15.978 40.942 23.771 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.389 39.124 22.276 1.00 0.00 H new HETATM 0 HB2 DHI A 4 17.654 39.288 20.694 1.00 0.00 H new HETATM 0 HA DHI A 4 16.526 37.397 21.759 1.00 0.00 H new HETATM 0 H DHI A 4 15.650 38.477 24.180 1.00 0.00 H new ATOM 68 N PRO A 5 14.829 38.447 20.259 1.00 0.00 N ATOM 69 CA PRO A 5 13.511 38.712 19.709 1.00 0.00 C ATOM 70 C PRO A 5 12.417 37.872 20.362 1.00 0.00 C ATOM 71 O PRO A 5 12.636 36.825 20.955 1.00 0.00 O ATOM 72 CB PRO A 5 13.722 38.457 18.226 1.00 0.00 C ATOM 73 CG PRO A 5 15.217 38.449 17.932 1.00 0.00 C ATOM 74 CD PRO A 5 15.712 37.887 19.262 1.00 0.00 C ATOM 0 HA PRO A 5 13.142 39.720 19.899 1.00 0.00 H new ATOM 0 HB2 PRO A 5 13.277 37.504 17.941 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.227 39.229 17.637 1.00 0.00 H new ATOM 0 HG2 PRO A 5 15.477 37.816 17.083 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.611 39.443 17.721 1.00 0.00 H new ATOM 0 HD2 PRO A 5 15.674 36.798 19.268 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.748 38.170 19.449 1.00 0.00 H new ATOM 82 N LYS A 6 11.187 38.384 20.289 1.00 0.00 N ATOM 83 CA LYS A 6 10.016 37.775 20.898 1.00 0.00 C ATOM 84 C LYS A 6 9.731 36.346 20.459 1.00 0.00 C ATOM 85 O LYS A 6 9.262 35.495 21.203 1.00 0.00 O ATOM 86 CB LYS A 6 8.804 38.652 20.602 1.00 0.00 C ATOM 87 CG LYS A 6 8.805 40.035 21.232 1.00 0.00 C ATOM 88 CD LYS A 6 8.553 40.073 22.740 1.00 0.00 C ATOM 89 CE LYS A 6 8.628 41.511 23.240 1.00 0.00 C ATOM 90 NZ LYS A 6 8.332 41.519 24.681 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.979 39.251 19.794 1.00 0.00 H new ATOM 0 HA LYS A 6 10.225 37.710 21.966 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.721 38.768 19.521 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.910 38.125 20.935 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.767 40.506 21.030 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.044 40.640 20.739 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.574 39.651 22.965 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.291 39.460 23.257 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.619 41.926 23.054 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.915 42.137 22.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.379 42.494 25.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.378 41.136 24.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.029 40.932 25.182 1.00 0.00 H new ATOM 104 N ASP A 7 10.062 36.020 19.208 1.00 0.00 N ATOM 105 CA ASP A 7 10.081 34.639 18.742 1.00 0.00 C ATOM 106 C ASP A 7 11.143 33.713 19.311 1.00 0.00 C ATOM 107 O ASP A 7 11.115 32.499 19.112 1.00 0.00 O ATOM 108 CB ASP A 7 10.313 34.642 17.235 1.00 0.00 C ATOM 109 CG ASP A 7 9.212 35.315 16.419 1.00 0.00 C ATOM 110 OD1 ASP A 7 8.083 34.828 16.634 1.00 0.00 O ATOM 111 OD2 ASP A 7 9.452 36.201 15.571 1.00 0.00 O1- ATOM 0 H ASP A 7 10.322 36.703 18.497 1.00 0.00 H new ATOM 0 HA ASP A 7 9.121 34.249 19.079 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.258 35.144 17.028 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.419 33.612 16.896 1.00 0.00 H new ATOM 116 N LEU A 8 12.127 34.312 19.980 1.00 0.00 N ATOM 117 CA LEU A 8 13.156 33.539 20.653 1.00 0.00 C ATOM 118 C LEU A 8 12.838 33.438 22.143 1.00 0.00 C ATOM 119 O LEU A 8 12.882 32.347 22.704 1.00 0.00 O ATOM 120 CB LEU A 8 14.560 34.107 20.453 1.00 0.00 C ATOM 121 CG LEU A 8 15.318 33.706 19.192 1.00 0.00 C ATOM 122 CD1 LEU A 8 15.818 32.267 19.132 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.482 34.022 17.958 1.00 0.00 C ATOM 0 H LEU A 8 12.229 35.323 20.067 1.00 0.00 H new ATOM 0 HA LEU A 8 13.153 32.547 20.201 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.486 35.194 20.467 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.164 33.817 21.313 1.00 0.00 H new ATOM 0 HG LEU A 8 16.228 34.306 19.220 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.340 32.102 18.190 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.500 32.084 19.962 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.971 31.584 19.201 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.031 33.732 17.062 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.544 33.469 18.003 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.272 35.091 17.925 1.00 0.00 H new HETATM 135 N DGN A 9 12.851 34.572 22.847 1.00 0.00 N HETATM 136 CA DGN A 9 12.794 34.592 24.291 1.00 0.00 C HETATM 137 C DGN A 9 14.075 33.998 24.864 1.00 0.00 C HETATM 138 O DGN A 9 15.107 34.640 24.687 1.00 0.00 O HETATM 139 CB DGN A 9 12.516 36.031 24.719 1.00 0.00 C HETATM 140 CG DGN A 9 11.265 36.704 24.151 1.00 0.00 C HETATM 141 CD DGN A 9 11.189 38.156 24.617 1.00 0.00 C HETATM 142 OE1 DGN A 9 10.496 38.409 25.600 1.00 0.00 O HETATM 143 NE2 DGN A 9 11.930 39.100 24.033 1.00 0.00 N HETATM 0 HE22 DGN A 9 11.870 40.066 24.354 1.00 0.00 H new HETATM 0 HE21 DGN A 9 12.556 38.855 23.266 1.00 0.00 H new HETATM 0 HG3 DGN A 9 11.285 36.665 23.062 1.00 0.00 H new HETATM 0 HG2 DGN A 9 10.375 36.164 24.473 1.00 0.00 H new HETATM 0 HB3 DGN A 9 12.445 36.052 25.807 1.00 0.00 H new HETATM 0 HB2 DGN A 9 13.379 36.637 24.444 1.00 0.00 H new HETATM 0 HA DGN A 9 11.990 33.971 24.686 1.00 0.00 H new TER 152 DGN A 9