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 13.929 32.573 26.446 1.00 0.00 N HETATM 2 CA DPR A 1 15.114 32.466 27.273 1.00 0.00 C HETATM 3 CB DPR A 1 14.722 31.458 28.354 1.00 0.00 C HETATM 4 CG DPR A 1 13.689 30.577 27.648 1.00 0.00 C HETATM 5 CD DPR A 1 12.997 31.471 26.627 1.00 0.00 C HETATM 6 C DPR A 1 15.481 33.813 27.865 1.00 0.00 C HETATM 7 O DPR A 1 14.610 34.637 28.138 1.00 0.00 O HETATM 0 HG3 DPR A 1 14.169 29.728 27.161 1.00 0.00 H new HETATM 0 HG2 DPR A 1 12.971 30.171 28.361 1.00 0.00 H new HETATM 0 HD3 DPR A 1 12.030 31.820 26.990 1.00 0.00 H new HETATM 0 HD2 DPR A 1 12.814 30.943 25.691 1.00 0.00 H new HETATM 0 HB3 DPR A 1 15.580 30.879 28.695 1.00 0.00 H new HETATM 0 HB2 DPR A 1 14.301 31.950 29.230 1.00 0.00 H new HETATM 0 HA DPR A 1 15.994 32.146 26.716 1.00 0.00 H new ATOM 15 N PRO A 2 16.742 34.146 28.125 1.00 0.00 N ATOM 16 CA PRO A 2 17.125 35.430 28.684 1.00 0.00 C ATOM 17 C PRO A 2 17.003 36.639 27.769 1.00 0.00 C ATOM 18 O PRO A 2 16.891 37.741 28.312 1.00 0.00 O ATOM 19 CB PRO A 2 18.574 35.364 29.156 1.00 0.00 C ATOM 20 CG PRO A 2 18.898 33.871 29.048 1.00 0.00 C ATOM 21 CD PRO A 2 17.916 33.296 28.036 1.00 0.00 C ATOM 0 HA PRO A 2 16.406 35.588 29.488 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.231 35.967 28.530 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.684 35.729 30.177 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.927 33.718 28.722 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.794 33.379 30.015 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.335 33.306 27.030 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.671 32.260 28.269 1.00 0.00 H new ATOM 29 N TYR A 3 17.062 36.504 26.451 1.00 0.00 N ATOM 30 CA TYR A 3 16.963 37.606 25.512 1.00 0.00 C ATOM 31 C TYR A 3 16.554 37.257 24.091 1.00 0.00 C ATOM 32 O TYR A 3 16.702 36.096 23.706 1.00 0.00 O ATOM 33 CB TYR A 3 18.278 38.388 25.483 1.00 0.00 C ATOM 34 CG TYR A 3 19.333 37.840 24.553 1.00 0.00 C ATOM 35 CD1 TYR A 3 19.772 36.515 24.687 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.871 38.629 23.526 1.00 0.00 C ATOM 37 CE1 TYR A 3 20.753 35.962 23.865 1.00 0.00 C ATOM 38 CE2 TYR A 3 20.752 38.050 22.591 1.00 0.00 C ATOM 39 CZ TYR A 3 21.207 36.730 22.775 1.00 0.00 C ATOM 40 OH TYR A 3 22.099 36.210 21.891 1.00 0.00 O ATOM 0 H TYR A 3 17.183 35.599 25.996 1.00 0.00 H new ATOM 0 HA TYR A 3 16.138 38.205 25.897 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.063 39.417 25.196 1.00 0.00 H new ATOM 0 HB3 TYR A 3 18.687 38.417 26.493 1.00 0.00 H new ATOM 0 HD1 TYR A 3 19.333 35.899 25.457 1.00 0.00 H new ATOM 0 HD2 TYR A 3 19.611 39.675 23.452 1.00 0.00 H new ATOM 0 HE1 TYR A 3 21.152 34.977 24.058 1.00 0.00 H new ATOM 0 HE2 TYR A 3 21.078 38.619 21.733 1.00 0.00 H new ATOM 0 HH TYR A 3 22.302 36.876 21.201 1.00 0.00 H new HETATM 50 N DHI A 4 16.238 38.248 23.250 1.00 0.00 N HETATM 51 CA DHI A 4 16.003 38.100 21.828 1.00 0.00 C HETATM 52 C DHI A 4 14.953 39.060 21.281 1.00 0.00 C HETATM 53 O DHI A 4 14.737 40.041 21.980 1.00 0.00 O HETATM 54 CB DHI A 4 17.367 38.230 21.152 1.00 0.00 C HETATM 55 CG DHI A 4 18.240 37.042 20.852 1.00 0.00 C HETATM 56 ND1 DHI A 4 18.253 35.841 21.552 1.00 0.00 N HETATM 57 CD2 DHI A 4 18.942 36.800 19.701 1.00 0.00 C HETATM 58 CE1 DHI A 4 19.018 34.954 20.907 1.00 0.00 C HETATM 59 NE2 DHI A 4 19.455 35.515 19.762 1.00 0.00 N HETATM 0 HE2 DHI A 4 20.055 35.073 19.066 1.00 0.00 H new HETATM 0 HE1 DHI A 4 19.250 33.946 21.250 1.00 0.00 H new HETATM 0 HD2 DHI A 4 19.075 37.500 18.876 1.00 0.00 H new HETATM 0 HD1 DHI A 4 17.755 35.664 22.424 1.00 0.00 H new HETATM 0 HB3 DHI A 4 17.197 38.739 20.203 1.00 0.00 H new HETATM 0 HB2 DHI A 4 17.959 38.903 21.773 1.00 0.00 H new HETATM 0 HA DHI A 4 15.566 37.125 21.613 1.00 0.00 H new HETATM 0 H DHI A 4 15.719 38.946 23.783 1.00 0.00 H new ATOM 68 N PRO A 5 14.411 38.877 20.074 1.00 0.00 N ATOM 69 CA PRO A 5 13.536 39.858 19.483 1.00 0.00 C ATOM 70 C PRO A 5 12.071 39.861 19.910 1.00 0.00 C ATOM 71 O PRO A 5 11.615 40.887 20.418 1.00 0.00 O ATOM 72 CB PRO A 5 13.752 39.662 17.980 1.00 0.00 C ATOM 73 CG PRO A 5 14.623 38.444 17.707 1.00 0.00 C ATOM 74 CD PRO A 5 14.626 37.820 19.102 1.00 0.00 C ATOM 0 HA PRO A 5 13.797 40.853 19.843 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.789 39.543 17.483 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.221 40.551 17.558 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.195 37.783 16.953 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.623 38.712 17.365 1.00 0.00 H new ATOM 0 HD2 PRO A 5 13.844 37.065 19.182 1.00 0.00 H new ATOM 0 HD3 PRO A 5 15.574 37.317 19.291 1.00 0.00 H new ATOM 82 N LYS A 6 11.404 38.708 19.834 1.00 0.00 N ATOM 83 CA LYS A 6 10.161 38.362 20.509 1.00 0.00 C ATOM 84 C LYS A 6 10.041 36.844 20.563 1.00 0.00 C ATOM 85 O LYS A 6 9.613 36.317 21.592 1.00 0.00 O ATOM 86 CB LYS A 6 8.951 39.063 19.908 1.00 0.00 C ATOM 87 CG LYS A 6 8.623 38.515 18.523 1.00 0.00 C ATOM 88 CD LYS A 6 7.469 39.261 17.847 1.00 0.00 C ATOM 89 CE LYS A 6 6.121 39.047 18.527 1.00 0.00 C ATOM 90 NZ LYS A 6 5.004 39.626 17.772 1.00 0.00 N1+ ATOM 0 H LYS A 6 11.746 37.940 19.257 1.00 0.00 H new ATOM 0 HA LYS A 6 10.186 38.733 21.534 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.091 38.935 20.565 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.145 40.134 19.841 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.510 38.579 17.893 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.367 37.459 18.607 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.695 40.327 17.834 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.398 38.938 16.808 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.950 37.978 18.657 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.148 39.489 19.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.114 39.451 18.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.148 40.651 17.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.957 39.187 16.830 1.00 0.00 H new ATOM 104 N ASP A 7 10.514 36.155 19.529 1.00 0.00 N ATOM 105 CA ASP A 7 10.237 34.745 19.372 1.00 0.00 C ATOM 106 C ASP A 7 11.177 33.863 20.169 1.00 0.00 C ATOM 107 O ASP A 7 10.813 32.703 20.373 1.00 0.00 O ATOM 108 CB ASP A 7 10.395 34.320 17.914 1.00 0.00 C ATOM 109 CG ASP A 7 9.957 32.872 17.804 1.00 0.00 C ATOM 110 OD1 ASP A 7 8.790 32.617 18.175 1.00 0.00 O ATOM 111 OD2 ASP A 7 10.642 32.068 17.137 1.00 0.00 O1- ATOM 0 H ASP A 7 11.091 36.558 18.790 1.00 0.00 H new ATOM 0 HA ASP A 7 9.215 34.617 19.730 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.791 34.953 17.264 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.431 34.431 17.594 1.00 0.00 H new ATOM 116 N LEU A 8 12.418 34.307 20.403 1.00 0.00 N ATOM 117 CA LEU A 8 13.502 33.398 20.686 1.00 0.00 C ATOM 118 C LEU A 8 13.726 33.067 22.155 1.00 0.00 C ATOM 119 O LEU A 8 14.299 32.011 22.432 1.00 0.00 O ATOM 120 CB LEU A 8 14.807 33.862 20.051 1.00 0.00 C ATOM 121 CG LEU A 8 14.932 34.151 18.557 1.00 0.00 C ATOM 122 CD1 LEU A 8 16.344 34.650 18.270 1.00 0.00 C ATOM 123 CD2 LEU A 8 14.523 32.974 17.677 1.00 0.00 C ATOM 0 H LEU A 8 12.682 35.292 20.399 1.00 0.00 H new ATOM 0 HA LEU A 8 13.174 32.465 20.228 1.00 0.00 H new ATOM 0 HB2 LEU A 8 15.101 34.774 20.571 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.555 33.105 20.287 1.00 0.00 H new ATOM 0 HG LEU A 8 14.221 34.934 18.293 1.00 0.00 H new ATOM 0 HD11 LEU A 8 16.446 34.860 17.205 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.531 35.561 18.839 1.00 0.00 H new ATOM 0 HD13 LEU A 8 17.066 33.886 18.560 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.636 33.248 16.628 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.158 32.116 17.899 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.483 32.716 17.875 1.00 0.00 H new HETATM 135 N DGN A 9 13.151 33.828 23.086 1.00 0.00 N HETATM 136 CA DGN A 9 12.849 33.304 24.403 1.00 0.00 C HETATM 137 C DGN A 9 14.088 33.208 25.279 1.00 0.00 C HETATM 138 O DGN A 9 15.115 33.828 25.038 1.00 0.00 O HETATM 139 CB DGN A 9 11.797 34.258 24.948 1.00 0.00 C HETATM 140 CG DGN A 9 10.547 34.359 24.080 1.00 0.00 C HETATM 141 CD DGN A 9 9.540 35.245 24.789 1.00 0.00 C HETATM 142 OE1 DGN A 9 9.177 34.994 25.947 1.00 0.00 O HETATM 143 NE2 DGN A 9 9.005 36.297 24.163 1.00 0.00 N HETATM 0 HE22 DGN A 9 8.329 36.888 24.646 1.00 0.00 H new HETATM 0 HE21 DGN A 9 9.273 36.509 23.202 1.00 0.00 H new HETATM 0 HG3 DGN A 9 10.796 34.775 23.104 1.00 0.00 H new HETATM 0 HG2 DGN A 9 10.125 33.369 23.907 1.00 0.00 H new HETATM 0 HB3 DGN A 9 11.508 33.933 25.947 1.00 0.00 H new HETATM 0 HB2 DGN A 9 12.238 35.250 25.050 1.00 0.00 H new HETATM 0 HA DGN A 9 12.481 32.278 24.375 1.00 0.00 H new TER 152 DGN A 9