USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, 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 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 13.812 33.232 25.844 1.00 0.00 N HETATM 2 CA DPR A 1 14.829 32.831 26.788 1.00 0.00 C HETATM 3 CB DPR A 1 14.177 31.868 27.792 1.00 0.00 C HETATM 4 CG DPR A 1 13.069 31.276 26.929 1.00 0.00 C HETATM 5 CD DPR A 1 12.627 32.406 25.995 1.00 0.00 C HETATM 6 C DPR A 1 15.288 33.998 27.641 1.00 0.00 C HETATM 7 O DPR A 1 14.490 34.826 28.065 1.00 0.00 O HETATM 0 HG3 DPR A 1 13.430 30.418 26.362 1.00 0.00 H new HETATM 0 HG2 DPR A 1 12.238 30.927 27.542 1.00 0.00 H new HETATM 0 HD3 DPR A 1 11.799 32.973 26.421 1.00 0.00 H new HETATM 0 HD2 DPR A 1 12.288 32.018 25.035 1.00 0.00 H new HETATM 0 HB3 DPR A 1 14.873 31.110 28.151 1.00 0.00 H new HETATM 0 HB2 DPR A 1 13.788 32.385 28.669 1.00 0.00 H new HETATM 0 HA DPR A 1 15.659 32.408 26.223 1.00 0.00 H new ATOM 15 N PRO A 2 16.592 34.084 27.924 1.00 0.00 N ATOM 16 CA PRO A 2 17.125 35.199 28.701 1.00 0.00 C ATOM 17 C PRO A 2 16.946 36.488 27.919 1.00 0.00 C ATOM 18 O PRO A 2 16.623 37.492 28.564 1.00 0.00 O ATOM 19 CB PRO A 2 18.587 34.894 29.019 1.00 0.00 C ATOM 20 CG PRO A 2 18.502 33.377 29.055 1.00 0.00 C ATOM 21 CD PRO A 2 17.553 33.010 27.907 1.00 0.00 C ATOM 0 HA PRO A 2 16.592 35.328 29.643 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.271 35.261 28.254 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.911 35.322 29.968 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.483 32.923 28.918 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.119 33.025 30.013 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.077 32.953 26.953 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.079 32.042 28.069 1.00 0.00 H new ATOM 29 N TYR A 3 17.220 36.530 26.614 1.00 0.00 N ATOM 30 CA TYR A 3 17.322 37.754 25.854 1.00 0.00 C ATOM 31 C TYR A 3 17.346 37.473 24.357 1.00 0.00 C ATOM 32 O TYR A 3 18.139 36.650 23.889 1.00 0.00 O ATOM 33 CB TYR A 3 18.649 38.449 26.158 1.00 0.00 C ATOM 34 CG TYR A 3 18.940 39.724 25.406 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.258 40.852 25.882 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.842 39.841 24.343 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.461 42.085 25.260 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.154 41.082 23.770 1.00 0.00 C ATOM 39 CZ TYR A 3 19.342 42.176 24.164 1.00 0.00 C ATOM 40 OH TYR A 3 19.518 43.405 23.618 1.00 0.00 O ATOM 0 H TYR A 3 17.379 35.692 26.055 1.00 0.00 H new ATOM 0 HA TYR A 3 16.461 38.365 26.127 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.679 38.670 27.225 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.455 37.744 25.955 1.00 0.00 H new ATOM 0 HD1 TYR A 3 17.583 40.768 26.721 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.311 38.950 23.953 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.946 42.964 25.617 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.967 41.198 23.068 1.00 0.00 H new ATOM 0 HH TYR A 3 20.148 43.343 22.870 1.00 0.00 H new HETATM 50 N DHI A 4 16.459 38.150 23.624 1.00 0.00 N HETATM 51 CA DHI A 4 16.335 38.003 22.182 1.00 0.00 C HETATM 52 C DHI A 4 15.051 38.581 21.609 1.00 0.00 C HETATM 53 O DHI A 4 14.218 39.049 22.385 1.00 0.00 O HETATM 54 CB DHI A 4 17.610 38.595 21.585 1.00 0.00 C HETATM 55 CG DHI A 4 17.537 40.061 21.251 1.00 0.00 C HETATM 56 ND1 DHI A 4 18.283 40.574 20.198 1.00 0.00 N HETATM 57 CD2 DHI A 4 17.085 41.123 21.993 1.00 0.00 C HETATM 58 CE1 DHI A 4 18.192 41.920 20.230 1.00 0.00 C HETATM 59 NE2 DHI A 4 17.389 42.246 21.247 1.00 0.00 N HETATM 0 HE2 DHI A 4 17.050 43.187 21.444 1.00 0.00 H new HETATM 0 HE1 DHI A 4 18.684 42.615 19.550 1.00 0.00 H new HETATM 0 HD2 DHI A 4 16.591 41.088 22.964 1.00 0.00 H new HETATM 0 HD1 DHI A 4 18.810 40.027 19.517 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.428 38.439 22.288 1.00 0.00 H new HETATM 0 HB2 DHI A 4 17.858 38.043 20.678 1.00 0.00 H new HETATM 0 HA DHI A 4 16.244 36.951 21.912 1.00 0.00 H new HETATM 0 H DHI A 4 15.719 38.609 24.155 1.00 0.00 H new ATOM 68 N PRO A 5 14.755 38.427 20.321 1.00 0.00 N ATOM 69 CA PRO A 5 13.476 38.865 19.795 1.00 0.00 C ATOM 70 C PRO A 5 12.354 37.967 20.315 1.00 0.00 C ATOM 71 O PRO A 5 12.615 36.888 20.825 1.00 0.00 O ATOM 72 CB PRO A 5 13.650 38.789 18.279 1.00 0.00 C ATOM 73 CG PRO A 5 14.659 37.658 18.086 1.00 0.00 C ATOM 74 CD PRO A 5 15.590 37.888 19.269 1.00 0.00 C ATOM 0 HA PRO A 5 13.196 39.872 20.105 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.706 38.573 17.778 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.020 39.730 17.871 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.187 36.676 18.118 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.181 37.730 17.132 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.063 36.957 19.582 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.390 38.581 19.009 1.00 0.00 H new ATOM 82 N LYS A 6 11.109 38.434 20.319 1.00 0.00 N ATOM 83 CA LYS A 6 10.017 37.774 21.010 1.00 0.00 C ATOM 84 C LYS A 6 9.768 36.330 20.609 1.00 0.00 C ATOM 85 O LYS A 6 9.247 35.563 21.418 1.00 0.00 O ATOM 86 CB LYS A 6 8.696 38.549 21.031 1.00 0.00 C ATOM 87 CG LYS A 6 8.811 40.033 21.369 1.00 0.00 C ATOM 88 CD LYS A 6 8.856 40.357 22.866 1.00 0.00 C ATOM 89 CE LYS A 6 8.796 41.859 23.099 1.00 0.00 C ATOM 90 NZ LYS A 6 8.991 42.177 24.516 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.832 39.289 19.837 1.00 0.00 H new ATOM 0 HA LYS A 6 10.401 37.760 22.030 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.222 38.452 20.054 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.031 38.080 21.756 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.713 40.428 20.900 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.965 40.558 20.925 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.021 39.873 23.372 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.770 39.954 23.302 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.562 42.354 22.502 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.833 42.245 22.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.946 43.207 24.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.245 41.722 25.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.921 41.828 24.825 1.00 0.00 H new ATOM 104 N ASP A 7 10.084 35.886 19.384 1.00 0.00 N ATOM 105 CA ASP A 7 9.959 34.525 18.898 1.00 0.00 C ATOM 106 C ASP A 7 11.168 33.673 19.261 1.00 0.00 C ATOM 107 O ASP A 7 11.136 32.467 19.009 1.00 0.00 O ATOM 108 CB ASP A 7 9.780 34.600 17.386 1.00 0.00 C ATOM 109 CG ASP A 7 10.561 35.666 16.623 1.00 0.00 C ATOM 110 OD1 ASP A 7 10.046 36.247 15.646 1.00 0.00 O ATOM 111 OD2 ASP A 7 11.675 36.015 17.069 1.00 0.00 O1- ATOM 0 H ASP A 7 10.455 36.514 18.671 1.00 0.00 H new ATOM 0 HA ASP A 7 9.102 34.044 19.368 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.047 33.629 16.970 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.720 34.753 17.183 1.00 0.00 H new ATOM 116 N LEU A 8 12.176 34.249 19.903 1.00 0.00 N ATOM 117 CA LEU A 8 13.354 33.584 20.443 1.00 0.00 C ATOM 118 C LEU A 8 13.323 33.525 21.954 1.00 0.00 C ATOM 119 O LEU A 8 13.305 32.429 22.532 1.00 0.00 O ATOM 120 CB LEU A 8 14.595 34.373 20.025 1.00 0.00 C ATOM 121 CG LEU A 8 15.890 33.593 19.844 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.531 33.334 21.207 1.00 0.00 C ATOM 123 CD2 LEU A 8 15.737 32.377 18.925 1.00 0.00 C ATOM 0 H LEU A 8 12.194 35.255 20.071 1.00 0.00 H new ATOM 0 HA LEU A 8 13.373 32.565 20.056 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.372 34.880 19.086 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.769 35.148 20.772 1.00 0.00 H new ATOM 0 HG LEU A 8 16.606 34.201 19.290 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.457 32.776 21.073 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.748 34.285 21.694 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.846 32.757 21.828 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.695 31.864 18.837 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.997 31.695 19.344 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.410 32.705 17.939 1.00 0.00 H new HETATM 135 N DGN A 9 13.172 34.655 22.645 1.00 0.00 N HETATM 136 CA DGN A 9 13.073 34.736 24.078 1.00 0.00 C HETATM 137 C DGN A 9 14.157 33.893 24.741 1.00 0.00 C HETATM 138 O DGN A 9 15.328 33.888 24.349 1.00 0.00 O HETATM 139 CB DGN A 9 13.297 36.141 24.628 1.00 0.00 C HETATM 140 CG DGN A 9 12.011 36.957 24.517 1.00 0.00 C HETATM 141 CD DGN A 9 10.731 36.348 25.072 1.00 0.00 C HETATM 142 OE1 DGN A 9 10.449 36.400 26.267 1.00 0.00 O HETATM 143 NE2 DGN A 9 9.843 35.770 24.249 1.00 0.00 N HETATM 0 HE22 DGN A 9 8.987 35.364 24.627 1.00 0.00 H new HETATM 0 HE21 DGN A 9 10.024 35.737 23.246 1.00 0.00 H new HETATM 0 HG3 DGN A 9 12.175 37.909 25.022 1.00 0.00 H new HETATM 0 HG2 DGN A 9 11.846 37.179 23.463 1.00 0.00 H new HETATM 0 HB3 DGN A 9 13.614 36.086 25.669 1.00 0.00 H new HETATM 0 HB2 DGN A 9 14.098 36.633 24.076 1.00 0.00 H new HETATM 0 HA DGN A 9 12.061 34.395 24.297 1.00 0.00 H new HETATM 0 H2 DGN A 9 12.513 35.167 22.059 1.00 0.00 H new TER 152 DGN A 9