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 14.383 33.192 25.551 1.00 0.00 N HETATM 2 CA DPR A 1 15.594 32.898 26.297 1.00 0.00 C HETATM 3 CB DPR A 1 15.598 31.452 26.786 1.00 0.00 C HETATM 4 CG DPR A 1 14.128 31.028 26.678 1.00 0.00 C HETATM 5 CD DPR A 1 13.651 31.937 25.554 1.00 0.00 C HETATM 6 C DPR A 1 15.812 33.962 27.371 1.00 0.00 C HETATM 7 O DPR A 1 14.854 34.651 27.707 1.00 0.00 O HETATM 0 HG3 DPR A 1 14.020 29.972 26.430 1.00 0.00 H new HETATM 0 HG2 DPR A 1 13.580 31.195 27.605 1.00 0.00 H new HETATM 0 HD3 DPR A 1 12.585 32.134 25.669 1.00 0.00 H new HETATM 0 HD2 DPR A 1 13.781 31.434 24.596 1.00 0.00 H new HETATM 0 HB3 DPR A 1 16.242 30.823 26.172 1.00 0.00 H new HETATM 0 HB2 DPR A 1 15.962 31.377 27.811 1.00 0.00 H new HETATM 0 HA DPR A 1 16.469 32.959 25.649 1.00 0.00 H new ATOM 15 N PRO A 2 17.025 34.115 27.912 1.00 0.00 N ATOM 16 CA PRO A 2 17.256 35.177 28.873 1.00 0.00 C ATOM 17 C PRO A 2 17.041 36.589 28.350 1.00 0.00 C ATOM 18 O PRO A 2 16.623 37.503 29.067 1.00 0.00 O ATOM 19 CB PRO A 2 18.678 35.000 29.376 1.00 0.00 C ATOM 20 CG PRO A 2 18.891 33.517 29.071 1.00 0.00 C ATOM 21 CD PRO A 2 18.198 33.288 27.724 1.00 0.00 C ATOM 0 HA PRO A 2 16.511 35.084 29.664 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.388 35.639 28.850 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.774 35.224 30.438 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.952 33.273 29.016 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.460 32.888 29.849 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.807 33.611 26.880 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.949 32.241 27.554 1.00 0.00 H new ATOM 29 N TYR A 3 17.330 36.834 27.073 1.00 0.00 N ATOM 30 CA TYR A 3 17.263 38.066 26.318 1.00 0.00 C ATOM 31 C TYR A 3 17.162 37.603 24.867 1.00 0.00 C ATOM 32 O TYR A 3 17.952 36.722 24.545 1.00 0.00 O ATOM 33 CB TYR A 3 18.480 38.875 26.748 1.00 0.00 C ATOM 34 CG TYR A 3 19.019 39.822 25.705 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.343 41.038 25.539 1.00 0.00 C ATOM 36 CD2 TYR A 3 20.097 39.542 24.857 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.689 41.959 24.544 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.459 40.462 23.876 1.00 0.00 C ATOM 39 CZ TYR A 3 19.764 41.681 23.686 1.00 0.00 C ATOM 40 OH TYR A 3 20.129 42.638 22.785 1.00 0.00 O ATOM 0 H TYR A 3 17.656 36.073 26.478 1.00 0.00 H new ATOM 0 HA TYR A 3 16.421 38.740 26.476 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.220 39.449 27.638 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.273 38.185 27.034 1.00 0.00 H new ATOM 0 HD1 TYR A 3 17.525 41.273 26.204 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.645 38.617 24.963 1.00 0.00 H new ATOM 0 HE1 TYR A 3 18.132 42.878 24.437 1.00 0.00 H new ATOM 0 HE2 TYR A 3 21.300 40.238 23.237 1.00 0.00 H new ATOM 0 HH TYR A 3 20.887 42.316 22.255 1.00 0.00 H new HETATM 50 N DHI A 4 16.460 38.304 23.981 1.00 0.00 N HETATM 51 CA DHI A 4 16.509 38.128 22.549 1.00 0.00 C HETATM 52 C DHI A 4 15.168 38.498 21.937 1.00 0.00 C HETATM 53 O DHI A 4 14.340 39.122 22.592 1.00 0.00 O HETATM 54 CB DHI A 4 17.680 38.957 22.019 1.00 0.00 C HETATM 55 CG DHI A 4 17.388 40.358 21.544 1.00 0.00 C HETATM 56 ND1 DHI A 4 17.842 40.937 20.373 1.00 0.00 N HETATM 57 CD2 DHI A 4 16.724 41.326 22.242 1.00 0.00 C HETATM 58 CE1 DHI A 4 17.496 42.240 20.377 1.00 0.00 C HETATM 59 NE2 DHI A 4 16.856 42.509 21.525 1.00 0.00 N HETATM 0 HE2 DHI A 4 16.523 43.426 21.821 1.00 0.00 H new HETATM 0 HE1 DHI A 4 17.702 42.955 19.581 1.00 0.00 H new HETATM 0 HD2 DHI A 4 16.191 41.195 23.184 1.00 0.00 H new HETATM 0 HD1 DHI A 4 18.353 40.459 19.631 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.431 39.020 22.807 1.00 0.00 H new HETATM 0 HB2 DHI A 4 18.131 38.409 21.192 1.00 0.00 H new HETATM 0 HA DHI A 4 16.682 37.088 22.271 1.00 0.00 H new HETATM 0 H DHI A 4 15.603 38.634 24.425 1.00 0.00 H new ATOM 68 N PRO A 5 14.859 38.212 20.665 1.00 0.00 N ATOM 69 CA PRO A 5 13.686 38.553 19.889 1.00 0.00 C ATOM 70 C PRO A 5 12.433 37.816 20.333 1.00 0.00 C ATOM 71 O PRO A 5 12.528 36.696 20.836 1.00 0.00 O ATOM 72 CB PRO A 5 13.959 38.249 18.421 1.00 0.00 C ATOM 73 CG PRO A 5 14.921 37.079 18.563 1.00 0.00 C ATOM 74 CD PRO A 5 15.738 37.453 19.788 1.00 0.00 C ATOM 0 HA PRO A 5 13.495 39.615 20.045 1.00 0.00 H new ATOM 0 HB2 PRO A 5 13.054 37.980 17.877 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.406 39.094 17.897 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.392 36.137 18.704 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.549 36.963 17.679 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.110 36.561 20.292 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.608 38.046 19.506 1.00 0.00 H new ATOM 82 N LYS A 6 11.278 38.358 19.957 1.00 0.00 N ATOM 83 CA LYS A 6 9.920 38.057 20.374 1.00 0.00 C ATOM 84 C LYS A 6 9.590 36.593 20.134 1.00 0.00 C ATOM 85 O LYS A 6 9.110 35.959 21.070 1.00 0.00 O ATOM 86 CB LYS A 6 8.896 38.982 19.724 1.00 0.00 C ATOM 87 CG LYS A 6 9.162 40.421 20.167 1.00 0.00 C ATOM 88 CD LYS A 6 8.548 41.483 19.267 1.00 0.00 C ATOM 89 CE LYS A 6 8.599 42.721 20.159 1.00 0.00 C ATOM 90 NZ LYS A 6 8.139 43.899 19.392 1.00 0.00 N1+ ATOM 0 H LYS A 6 11.278 39.110 19.268 1.00 0.00 H new ATOM 0 HA LYS A 6 9.862 38.241 21.447 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.958 38.906 18.638 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.887 38.683 20.007 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.777 40.553 21.178 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.239 40.580 20.213 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.118 41.618 18.348 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.528 41.231 18.976 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.969 42.576 21.037 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.615 42.882 20.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.173 44.743 19.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.757 44.040 18.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.162 43.744 19.070 1.00 0.00 H new ATOM 104 N ASP A 7 9.865 36.010 18.957 1.00 0.00 N ATOM 105 CA ASP A 7 9.665 34.608 18.679 1.00 0.00 C ATOM 106 C ASP A 7 10.637 33.646 19.353 1.00 0.00 C ATOM 107 O ASP A 7 10.425 32.436 19.332 1.00 0.00 O ATOM 108 CB ASP A 7 9.444 34.433 17.175 1.00 0.00 C ATOM 109 CG ASP A 7 8.231 35.186 16.667 1.00 0.00 C ATOM 110 OD1 ASP A 7 7.070 34.796 16.923 1.00 0.00 O ATOM 111 OD2 ASP A 7 8.359 36.172 15.912 1.00 0.00 O1- ATOM 0 H ASP A 7 10.241 36.527 18.162 1.00 0.00 H new ATOM 0 HA ASP A 7 8.754 34.282 19.181 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.329 34.777 16.640 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.328 33.373 16.951 1.00 0.00 H new ATOM 116 N LEU A 8 11.749 34.094 19.931 1.00 0.00 N ATOM 117 CA LEU A 8 12.664 33.200 20.614 1.00 0.00 C ATOM 118 C LEU A 8 12.557 33.280 22.129 1.00 0.00 C ATOM 119 O LEU A 8 12.436 32.257 22.801 1.00 0.00 O ATOM 120 CB LEU A 8 14.095 33.573 20.213 1.00 0.00 C ATOM 121 CG LEU A 8 14.484 33.506 18.746 1.00 0.00 C ATOM 122 CD1 LEU A 8 15.949 33.847 18.490 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.223 32.107 18.178 1.00 0.00 C ATOM 0 H LEU A 8 12.033 35.074 19.937 1.00 0.00 H new ATOM 0 HA LEU A 8 12.405 32.183 20.320 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.280 34.590 20.558 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.773 32.922 20.764 1.00 0.00 H new ATOM 0 HG LEU A 8 13.865 34.254 18.251 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.157 33.779 17.422 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.152 34.860 18.836 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.585 33.145 19.029 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.509 32.082 17.126 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.811 31.374 18.731 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.164 31.868 18.272 1.00 0.00 H new HETATM 135 N DGN A 9 12.724 34.457 22.732 1.00 0.00 N HETATM 136 CA DGN A 9 12.933 34.583 24.158 1.00 0.00 C HETATM 137 C DGN A 9 14.318 34.131 24.602 1.00 0.00 C HETATM 138 O DGN A 9 15.335 34.568 24.073 1.00 0.00 O HETATM 139 CB DGN A 9 12.609 35.994 24.643 1.00 0.00 C HETATM 140 CG DGN A 9 11.227 36.479 24.246 1.00 0.00 C HETATM 141 CD DGN A 9 10.129 35.532 24.710 1.00 0.00 C HETATM 142 OE1 DGN A 9 10.060 35.220 25.896 1.00 0.00 O HETATM 143 NE2 DGN A 9 9.214 35.068 23.841 1.00 0.00 N HETATM 0 HE22 DGN A 9 8.482 34.434 24.161 1.00 0.00 H new HETATM 0 HE21 DGN A 9 9.252 35.350 22.862 1.00 0.00 H new HETATM 0 HG3 DGN A 9 11.055 37.468 24.671 1.00 0.00 H new HETATM 0 HG2 DGN A 9 11.179 36.585 23.162 1.00 0.00 H new HETATM 0 HB3 DGN A 9 12.695 36.023 25.729 1.00 0.00 H new HETATM 0 HB2 DGN A 9 13.353 36.684 24.246 1.00 0.00 H new HETATM 0 HA DGN A 9 12.232 33.898 24.635 1.00 0.00 H new TER 152 DGN A 9