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 4 DHI H : 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 13.770 32.965 25.865 1.00 0.00 N HETATM 2 CA DPR A 1 14.945 32.699 26.680 1.00 0.00 C HETATM 3 CB DPR A 1 14.502 31.788 27.814 1.00 0.00 C HETATM 4 CG DPR A 1 12.992 31.990 27.907 1.00 0.00 C HETATM 5 CD DPR A 1 12.569 32.531 26.551 1.00 0.00 C HETATM 6 C DPR A 1 15.418 34.016 27.286 1.00 0.00 C HETATM 7 O DPR A 1 14.681 34.906 27.694 1.00 0.00 O HETATM 0 HG3 DPR A 1 12.484 31.052 28.131 1.00 0.00 H new HETATM 0 HG2 DPR A 1 12.738 32.688 28.704 1.00 0.00 H new HETATM 0 HD3 DPR A 1 11.873 33.361 26.669 1.00 0.00 H new HETATM 0 HD2 DPR A 1 12.054 31.763 25.975 1.00 0.00 H new HETATM 0 HB3 DPR A 1 14.750 30.747 27.606 1.00 0.00 H new HETATM 0 HB2 DPR A 1 14.995 32.052 28.750 1.00 0.00 H new HETATM 0 HA DPR A 1 15.743 32.247 26.091 1.00 0.00 H new ATOM 15 N PRO A 2 16.724 34.074 27.571 1.00 0.00 N ATOM 16 CA PRO A 2 17.096 35.110 28.520 1.00 0.00 C ATOM 17 C PRO A 2 17.160 36.538 27.996 1.00 0.00 C ATOM 18 O PRO A 2 17.098 37.483 28.781 1.00 0.00 O ATOM 19 CB PRO A 2 18.491 34.700 29.003 1.00 0.00 C ATOM 20 CG PRO A 2 18.430 33.188 28.824 1.00 0.00 C ATOM 21 CD PRO A 2 17.729 33.040 27.480 1.00 0.00 C ATOM 0 HA PRO A 2 16.318 35.157 29.282 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.283 35.154 28.407 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.668 34.985 30.040 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.424 32.741 28.814 1.00 0.00 H new ATOM 0 HG3 PRO A 2 17.872 32.707 29.627 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.408 33.199 26.642 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.291 32.050 27.352 1.00 0.00 H new ATOM 29 N TYR A 3 17.184 36.693 26.674 1.00 0.00 N ATOM 30 CA TYR A 3 17.242 37.961 25.965 1.00 0.00 C ATOM 31 C TYR A 3 16.967 37.800 24.477 1.00 0.00 C ATOM 32 O TYR A 3 17.380 36.770 23.952 1.00 0.00 O ATOM 33 CB TYR A 3 18.634 38.569 26.171 1.00 0.00 C ATOM 34 CG TYR A 3 18.826 39.976 25.667 1.00 0.00 C ATOM 35 CD1 TYR A 3 18.142 40.998 26.342 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.632 40.233 24.549 1.00 0.00 C ATOM 37 CE1 TYR A 3 18.341 42.326 25.950 1.00 0.00 C ATOM 38 CE2 TYR A 3 19.671 41.542 24.044 1.00 0.00 C ATOM 39 CZ TYR A 3 19.047 42.591 24.761 1.00 0.00 C ATOM 40 OH TYR A 3 19.009 43.886 24.361 1.00 0.00 O ATOM 0 H TYR A 3 17.162 35.894 26.040 1.00 0.00 H new ATOM 0 HA TYR A 3 16.468 38.616 26.366 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.861 38.553 27.237 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.365 37.926 25.680 1.00 0.00 H new ATOM 0 HD1 TYR A 3 17.470 40.762 27.154 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.208 39.444 24.088 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.958 43.137 26.551 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.175 41.748 23.112 1.00 0.00 H new ATOM 0 HH TYR A 3 19.522 43.987 23.532 1.00 0.00 H new HETATM 50 N DHI A 4 16.527 38.839 23.754 1.00 0.00 N HETATM 51 CA DHI A 4 16.475 38.775 22.308 1.00 0.00 C HETATM 52 C DHI A 4 15.159 38.888 21.550 1.00 0.00 C HETATM 53 O DHI A 4 14.278 39.588 22.034 1.00 0.00 O HETATM 54 CB DHI A 4 17.364 39.843 21.673 1.00 0.00 C HETATM 55 CG DHI A 4 16.667 41.169 21.612 1.00 0.00 C HETATM 56 ND1 DHI A 4 16.185 41.844 20.507 1.00 0.00 N HETATM 57 CD2 DHI A 4 16.626 42.015 22.691 1.00 0.00 C HETATM 58 CE1 DHI A 4 15.897 43.089 20.905 1.00 0.00 C HETATM 59 NE2 DHI A 4 16.230 43.251 22.195 1.00 0.00 N HETATM 0 HE2 DHI A 4 16.198 44.126 22.718 1.00 0.00 H new HETATM 0 HE1 DHI A 4 15.456 43.860 20.273 1.00 0.00 H new HETATM 0 HD2 DHI A 4 16.857 41.768 23.727 1.00 0.00 H new HETATM 0 HD1 DHI A 4 16.070 41.466 19.567 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.285 39.940 22.247 1.00 0.00 H new HETATM 0 HB2 DHI A 4 17.647 39.532 20.667 1.00 0.00 H new HETATM 0 HA DHI A 4 16.788 37.737 22.200 1.00 0.00 H new ATOM 68 N PRO A 5 14.916 38.252 20.400 1.00 0.00 N ATOM 69 CA PRO A 5 13.665 38.361 19.674 1.00 0.00 C ATOM 70 C PRO A 5 12.494 37.743 20.415 1.00 0.00 C ATOM 71 O PRO A 5 12.709 36.665 20.972 1.00 0.00 O ATOM 72 CB PRO A 5 13.863 37.639 18.346 1.00 0.00 C ATOM 73 CG PRO A 5 15.363 37.402 18.217 1.00 0.00 C ATOM 74 CD PRO A 5 15.893 37.489 19.646 1.00 0.00 C ATOM 0 HA PRO A 5 13.422 39.416 19.544 1.00 0.00 H new ATOM 0 HB2 PRO A 5 13.316 36.696 18.329 1.00 0.00 H new ATOM 0 HB3 PRO A 5 13.490 38.239 17.516 1.00 0.00 H new ATOM 0 HG2 PRO A 5 15.574 36.428 17.775 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.829 38.150 17.576 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.023 36.495 20.073 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.868 37.976 19.670 1.00 0.00 H new ATOM 82 N LYS A 6 11.305 38.343 20.298 1.00 0.00 N ATOM 83 CA LYS A 6 10.124 37.891 20.999 1.00 0.00 C ATOM 84 C LYS A 6 9.610 36.554 20.502 1.00 0.00 C ATOM 85 O LYS A 6 9.008 35.819 21.285 1.00 0.00 O ATOM 86 CB LYS A 6 8.950 38.840 20.745 1.00 0.00 C ATOM 87 CG LYS A 6 9.111 40.247 21.312 1.00 0.00 C ATOM 88 CD LYS A 6 7.906 41.112 20.948 1.00 0.00 C ATOM 89 CE LYS A 6 8.012 42.579 21.341 1.00 0.00 C ATOM 90 NZ LYS A 6 8.124 42.728 22.809 1.00 0.00 N1+ ATOM 0 H LYS A 6 11.146 39.160 19.708 1.00 0.00 H new ATOM 0 HA LYS A 6 10.432 37.837 22.043 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.793 38.916 19.669 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.049 38.397 21.168 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.217 40.199 22.396 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.022 40.700 20.922 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.750 41.052 19.871 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.020 40.689 21.423 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.881 43.026 20.859 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.136 43.119 20.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.195 43.737 23.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.282 42.321 23.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.974 42.231 23.145 1.00 0.00 H new ATOM 104 N ASP A 7 10.066 36.123 19.333 1.00 0.00 N ATOM 105 CA ASP A 7 9.928 34.744 18.923 1.00 0.00 C ATOM 106 C ASP A 7 10.879 33.719 19.530 1.00 0.00 C ATOM 107 O ASP A 7 10.497 32.562 19.726 1.00 0.00 O ATOM 108 CB ASP A 7 10.161 34.718 17.409 1.00 0.00 C ATOM 109 CG ASP A 7 9.477 35.840 16.644 1.00 0.00 C ATOM 110 OD1 ASP A 7 8.246 35.935 16.820 1.00 0.00 O ATOM 111 OD2 ASP A 7 10.124 36.567 15.859 1.00 0.00 O1- ATOM 0 H ASP A 7 10.537 36.719 18.652 1.00 0.00 H new ATOM 0 HA ASP A 7 8.939 34.444 19.270 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.233 34.767 17.219 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.811 33.763 17.017 1.00 0.00 H new ATOM 116 N LEU A 8 12.048 34.143 20.010 1.00 0.00 N ATOM 117 CA LEU A 8 13.057 33.246 20.553 1.00 0.00 C ATOM 118 C LEU A 8 12.814 33.159 22.053 1.00 0.00 C ATOM 119 O LEU A 8 12.438 32.131 22.613 1.00 0.00 O ATOM 120 CB LEU A 8 14.466 33.741 20.238 1.00 0.00 C ATOM 121 CG LEU A 8 14.928 33.634 18.799 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.336 33.035 18.715 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.107 32.831 17.791 1.00 0.00 C ATOM 0 H LEU A 8 12.319 35.126 20.031 1.00 0.00 H new ATOM 0 HA LEU A 8 12.979 32.258 20.099 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.532 34.787 20.538 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.167 33.186 20.861 1.00 0.00 H new ATOM 0 HG LEU A 8 14.833 34.680 18.508 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.642 32.970 17.671 1.00 0.00 H new ATOM 0 HD12 LEU A 8 17.035 33.670 19.259 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.334 32.038 19.155 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.592 32.868 16.815 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.036 31.795 18.122 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.106 33.257 17.715 1.00 0.00 H new HETATM 135 N DGN A 9 12.838 34.335 22.686 1.00 0.00 N HETATM 136 CA DGN A 9 12.958 34.482 24.127 1.00 0.00 C HETATM 137 C DGN A 9 14.036 33.583 24.711 1.00 0.00 C HETATM 138 O DGN A 9 15.142 33.505 24.186 1.00 0.00 O HETATM 139 CB DGN A 9 13.172 35.945 24.527 1.00 0.00 C HETATM 140 CG DGN A 9 12.029 36.781 23.954 1.00 0.00 C HETATM 141 CD DGN A 9 11.234 37.469 25.055 1.00 0.00 C HETATM 142 OE1 DGN A 9 11.664 38.542 25.473 1.00 0.00 O HETATM 143 NE2 DGN A 9 10.071 36.948 25.473 1.00 0.00 N HETATM 0 HE22 DGN A 9 9.541 37.411 26.211 1.00 0.00 H new HETATM 0 HE21 DGN A 9 9.717 36.089 25.053 1.00 0.00 H new HETATM 0 HG3 DGN A 9 12.431 37.530 23.272 1.00 0.00 H new HETATM 0 HG2 DGN A 9 11.366 36.142 23.371 1.00 0.00 H new HETATM 0 HB3 DGN A 9 13.202 36.040 25.612 1.00 0.00 H new HETATM 0 HB2 DGN A 9 14.129 36.304 24.149 1.00 0.00 H new HETATM 0 HA DGN A 9 12.010 34.157 24.555 1.00 0.00 H new HETATM 0 H2 DGN A 9 12.149 34.885 22.173 1.00 0.00 H new TER 152 DGN A 9