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 14.103 33.050 25.818 1.00 0.00 N HETATM 2 CA DPR A 1 15.196 32.745 26.706 1.00 0.00 C HETATM 3 CB DPR A 1 14.764 31.555 27.560 1.00 0.00 C HETATM 4 CG DPR A 1 13.309 31.284 27.179 1.00 0.00 C HETATM 5 CD DPR A 1 13.036 32.073 25.904 1.00 0.00 C HETATM 6 C DPR A 1 15.528 34.005 27.489 1.00 0.00 C HETATM 7 O DPR A 1 14.681 34.903 27.589 1.00 0.00 O HETATM 0 HG3 DPR A 1 13.143 30.219 27.018 1.00 0.00 H new HETATM 0 HG2 DPR A 1 12.635 31.594 27.978 1.00 0.00 H new HETATM 0 HD3 DPR A 1 12.061 32.559 25.944 1.00 0.00 H new HETATM 0 HD2 DPR A 1 13.031 31.420 25.032 1.00 0.00 H new HETATM 0 HB3 DPR A 1 15.389 30.684 27.364 1.00 0.00 H new HETATM 0 HB2 DPR A 1 14.856 31.781 28.622 1.00 0.00 H new HETATM 0 HA DPR A 1 16.114 32.454 26.195 1.00 0.00 H new ATOM 15 N PRO A 2 16.759 34.106 28.003 1.00 0.00 N ATOM 16 CA PRO A 2 17.214 35.187 28.844 1.00 0.00 C ATOM 17 C PRO A 2 17.107 36.564 28.200 1.00 0.00 C ATOM 18 O PRO A 2 16.849 37.492 28.969 1.00 0.00 O ATOM 19 CB PRO A 2 18.621 34.787 29.257 1.00 0.00 C ATOM 20 CG PRO A 2 18.613 33.261 29.231 1.00 0.00 C ATOM 21 CD PRO A 2 17.731 33.021 28.004 1.00 0.00 C ATOM 0 HA PRO A 2 16.572 35.316 29.716 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.365 35.191 28.571 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.865 35.165 30.250 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.612 32.841 29.115 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.190 32.831 30.139 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.323 33.024 27.089 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.236 32.051 28.060 1.00 0.00 H new ATOM 29 N TYR A 3 17.335 36.751 26.896 1.00 0.00 N ATOM 30 CA TYR A 3 17.167 37.926 26.072 1.00 0.00 C ATOM 31 C TYR A 3 17.001 37.574 24.604 1.00 0.00 C ATOM 32 O TYR A 3 17.601 36.645 24.081 1.00 0.00 O ATOM 33 CB TYR A 3 18.414 38.783 26.325 1.00 0.00 C ATOM 34 CG TYR A 3 18.340 40.142 25.681 1.00 0.00 C ATOM 35 CD1 TYR A 3 17.468 41.203 25.983 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.451 40.473 24.896 1.00 0.00 C ATOM 37 CE1 TYR A 3 17.625 42.488 25.454 1.00 0.00 C ATOM 38 CE2 TYR A 3 19.684 41.737 24.340 1.00 0.00 C ATOM 39 CZ TYR A 3 18.727 42.740 24.605 1.00 0.00 C ATOM 40 OH TYR A 3 18.743 43.933 23.940 1.00 0.00 O ATOM 0 H TYR A 3 17.686 35.975 26.334 1.00 0.00 H new ATOM 0 HA TYR A 3 16.256 38.466 26.329 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.552 38.904 27.399 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.291 38.257 25.948 1.00 0.00 H new ATOM 0 HD1 TYR A 3 16.641 41.017 26.653 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.180 39.699 24.706 1.00 0.00 H new ATOM 0 HE1 TYR A 3 16.919 43.271 25.689 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.557 41.935 23.736 1.00 0.00 H new ATOM 0 HH TYR A 3 19.551 43.990 23.389 1.00 0.00 H new HETATM 50 N DHI A 4 16.317 38.370 23.765 1.00 0.00 N HETATM 51 CA DHI A 4 16.336 38.309 22.318 1.00 0.00 C HETATM 52 C DHI A 4 15.011 38.652 21.650 1.00 0.00 C HETATM 53 O DHI A 4 14.049 39.024 22.318 1.00 0.00 O HETATM 54 CB DHI A 4 17.516 39.173 21.902 1.00 0.00 C HETATM 55 CG DHI A 4 17.139 40.608 21.676 1.00 0.00 C HETATM 56 ND1 DHI A 4 17.299 41.418 20.557 1.00 0.00 N HETATM 57 CD2 DHI A 4 16.414 41.392 22.536 1.00 0.00 C HETATM 58 CE1 DHI A 4 16.712 42.619 20.735 1.00 0.00 C HETATM 59 NE2 DHI A 4 16.186 42.627 21.965 1.00 0.00 N HETATM 0 HE2 DHI A 4 15.701 43.410 22.404 1.00 0.00 H new HETATM 0 HE1 DHI A 4 16.673 43.433 20.011 1.00 0.00 H new HETATM 0 HD2 DHI A 4 16.069 41.085 23.523 1.00 0.00 H new HETATM 0 HD1 DHI A 4 17.796 41.140 19.711 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.286 39.122 22.672 1.00 0.00 H new HETATM 0 HB2 DHI A 4 17.951 38.769 20.988 1.00 0.00 H new HETATM 0 HA DHI A 4 16.467 37.286 21.967 1.00 0.00 H new HETATM 0 H DHI A 4 15.459 38.627 24.253 1.00 0.00 H new ATOM 68 N PRO A 5 14.859 38.433 20.340 1.00 0.00 N ATOM 69 CA PRO A 5 13.628 38.783 19.657 1.00 0.00 C ATOM 70 C PRO A 5 12.501 37.841 20.069 1.00 0.00 C ATOM 71 O PRO A 5 12.675 36.710 20.517 1.00 0.00 O ATOM 72 CB PRO A 5 13.980 38.818 18.174 1.00 0.00 C ATOM 73 CG PRO A 5 15.021 37.708 18.110 1.00 0.00 C ATOM 74 CD PRO A 5 15.802 37.845 19.416 1.00 0.00 C ATOM 0 HA PRO A 5 13.229 39.761 19.928 1.00 0.00 H new ATOM 0 HB2 PRO A 5 13.118 38.615 17.538 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.383 39.783 17.866 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.552 36.727 18.028 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.672 37.823 17.243 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.155 36.877 19.771 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.681 38.477 19.289 1.00 0.00 H new ATOM 82 N LYS A 6 11.302 38.434 20.129 1.00 0.00 N ATOM 83 CA LYS A 6 10.118 37.939 20.791 1.00 0.00 C ATOM 84 C LYS A 6 9.805 36.489 20.463 1.00 0.00 C ATOM 85 O LYS A 6 9.397 35.779 21.377 1.00 0.00 O ATOM 86 CB LYS A 6 8.814 38.735 20.730 1.00 0.00 C ATOM 87 CG LYS A 6 9.127 40.140 21.236 1.00 0.00 C ATOM 88 CD LYS A 6 8.966 40.159 22.758 1.00 0.00 C ATOM 89 CE LYS A 6 9.463 41.477 23.335 1.00 0.00 C ATOM 90 NZ LYS A 6 8.895 41.704 24.683 1.00 0.00 N1+ ATOM 0 H LYS A 6 11.136 39.335 19.680 1.00 0.00 H new ATOM 0 HA LYS A 6 10.461 38.070 21.817 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.430 38.769 19.711 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.046 38.266 21.345 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.142 40.424 20.960 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.457 40.866 20.776 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.918 40.014 23.020 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.522 39.331 23.198 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.552 41.468 23.390 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.184 42.298 22.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.246 42.608 25.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.857 41.734 24.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.183 40.930 25.316 1.00 0.00 H new ATOM 104 N ASP A 7 10.013 36.083 19.211 1.00 0.00 N ATOM 105 CA ASP A 7 9.767 34.712 18.806 1.00 0.00 C ATOM 106 C ASP A 7 10.678 33.696 19.473 1.00 0.00 C ATOM 107 O ASP A 7 10.295 32.531 19.543 1.00 0.00 O ATOM 108 CB ASP A 7 10.016 34.508 17.316 1.00 0.00 C ATOM 109 CG ASP A 7 11.133 35.194 16.545 1.00 0.00 C ATOM 110 OD1 ASP A 7 11.381 34.813 15.381 1.00 0.00 O ATOM 111 OD2 ASP A 7 11.668 36.220 17.009 1.00 0.00 O1- ATOM 0 H ASP A 7 10.352 36.689 18.464 1.00 0.00 H new ATOM 0 HA ASP A 7 8.728 34.553 19.095 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.159 33.437 17.174 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.087 34.775 16.811 1.00 0.00 H new ATOM 116 N LEU A 8 11.894 33.991 19.935 1.00 0.00 N ATOM 117 CA LEU A 8 12.921 33.134 20.497 1.00 0.00 C ATOM 118 C LEU A 8 12.977 33.143 22.020 1.00 0.00 C ATOM 119 O LEU A 8 12.756 32.126 22.669 1.00 0.00 O ATOM 120 CB LEU A 8 14.235 33.640 19.915 1.00 0.00 C ATOM 121 CG LEU A 8 14.298 33.757 18.404 1.00 0.00 C ATOM 122 CD1 LEU A 8 15.675 34.144 17.867 1.00 0.00 C ATOM 123 CD2 LEU A 8 13.807 32.557 17.589 1.00 0.00 C ATOM 0 H LEU A 8 12.214 34.959 19.918 1.00 0.00 H new ATOM 0 HA LEU A 8 12.707 32.096 20.240 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.444 34.620 20.343 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.033 32.973 20.240 1.00 0.00 H new ATOM 0 HG LEU A 8 13.581 34.564 18.254 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.637 34.207 16.779 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.967 35.111 18.276 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.405 33.390 18.161 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.907 32.774 16.526 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.404 31.679 17.838 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.760 32.362 17.822 1.00 0.00 H new HETATM 135 N DGN A 9 13.053 34.332 22.633 1.00 0.00 N HETATM 136 CA DGN A 9 13.145 34.535 24.058 1.00 0.00 C HETATM 137 C DGN A 9 14.250 33.658 24.638 1.00 0.00 C HETATM 138 O DGN A 9 15.327 33.666 24.036 1.00 0.00 O HETATM 139 CB DGN A 9 13.431 36.017 24.271 1.00 0.00 C HETATM 140 CG DGN A 9 12.265 36.938 23.919 1.00 0.00 C HETATM 141 CD DGN A 9 11.005 36.851 24.770 1.00 0.00 C HETATM 142 OE1 DGN A 9 10.957 37.017 25.983 1.00 0.00 O HETATM 143 NE2 DGN A 9 9.856 36.661 24.105 1.00 0.00 N HETATM 0 HE22 DGN A 9 8.976 36.594 24.616 1.00 0.00 H new HETATM 0 HE21 DGN A 9 9.862 36.584 23.088 1.00 0.00 H new HETATM 0 HG3 DGN A 9 12.626 37.966 23.961 1.00 0.00 H new HETATM 0 HG2 DGN A 9 11.984 36.741 22.884 1.00 0.00 H new HETATM 0 HB3 DGN A 9 13.703 36.176 25.314 1.00 0.00 H new HETATM 0 HB2 DGN A 9 14.296 36.298 23.670 1.00 0.00 H new HETATM 0 HA DGN A 9 12.222 34.256 24.567 1.00 0.00 H new TER 152 DGN A 9