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 14.350 32.859 25.811 1.00 0.00 N HETATM 2 CA DPR A 1 15.305 32.639 26.879 1.00 0.00 C HETATM 3 CB DPR A 1 14.983 31.321 27.570 1.00 0.00 C HETATM 4 CG DPR A 1 14.070 30.596 26.579 1.00 0.00 C HETATM 5 CD DPR A 1 13.594 31.647 25.578 1.00 0.00 C HETATM 6 C DPR A 1 15.482 33.802 27.848 1.00 0.00 C HETATM 7 O DPR A 1 14.523 34.422 28.287 1.00 0.00 O HETATM 0 HG3 DPR A 1 14.607 29.793 26.073 1.00 0.00 H new HETATM 0 HG2 DPR A 1 13.224 30.139 27.093 1.00 0.00 H new HETATM 0 HD3 DPR A 1 12.527 31.834 25.700 1.00 0.00 H new HETATM 0 HD2 DPR A 1 13.742 31.296 24.557 1.00 0.00 H new HETATM 0 HB3 DPR A 1 15.886 30.746 27.774 1.00 0.00 H new HETATM 0 HB2 DPR A 1 14.485 31.483 28.526 1.00 0.00 H new HETATM 0 HA DPR A 1 16.291 32.575 26.418 1.00 0.00 H new ATOM 15 N PRO A 2 16.677 34.297 28.187 1.00 0.00 N ATOM 16 CA PRO A 2 16.943 35.519 28.912 1.00 0.00 C ATOM 17 C PRO A 2 16.776 36.759 28.045 1.00 0.00 C ATOM 18 O PRO A 2 16.303 37.771 28.578 1.00 0.00 O ATOM 19 CB PRO A 2 18.360 35.384 29.468 1.00 0.00 C ATOM 20 CG PRO A 2 18.783 33.935 29.264 1.00 0.00 C ATOM 21 CD PRO A 2 17.863 33.467 28.141 1.00 0.00 C ATOM 0 HA PRO A 2 16.221 35.655 29.718 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.042 36.061 28.953 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.386 35.648 30.525 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.834 33.856 28.985 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.649 33.343 30.170 1.00 0.00 H new ATOM 0 HD2 PRO A 2 18.359 33.557 27.174 1.00 0.00 H new ATOM 0 HD3 PRO A 2 17.603 32.416 28.269 1.00 0.00 H new ATOM 29 N TYR A 3 17.181 36.781 26.779 1.00 0.00 N ATOM 30 CA TYR A 3 17.197 37.932 25.901 1.00 0.00 C ATOM 31 C TYR A 3 17.221 37.504 24.434 1.00 0.00 C ATOM 32 O TYR A 3 17.768 36.445 24.163 1.00 0.00 O ATOM 33 CB TYR A 3 18.383 38.786 26.331 1.00 0.00 C ATOM 34 CG TYR A 3 18.615 40.070 25.581 1.00 0.00 C ATOM 35 CD1 TYR A 3 17.689 41.092 25.822 1.00 0.00 C ATOM 36 CD2 TYR A 3 19.603 40.141 24.587 1.00 0.00 C ATOM 37 CE1 TYR A 3 17.816 42.271 25.084 1.00 0.00 C ATOM 38 CE2 TYR A 3 19.687 41.333 23.851 1.00 0.00 C ATOM 39 CZ TYR A 3 18.870 42.441 24.168 1.00 0.00 C ATOM 40 OH TYR A 3 19.077 43.615 23.502 1.00 0.00 O ATOM 0 H TYR A 3 17.527 35.940 26.316 1.00 0.00 H new ATOM 0 HA TYR A 3 16.289 38.529 25.984 1.00 0.00 H new ATOM 0 HB2 TYR A 3 18.259 39.029 27.386 1.00 0.00 H new ATOM 0 HB3 TYR A 3 19.284 38.179 26.248 1.00 0.00 H new ATOM 0 HD1 TYR A 3 16.903 40.973 26.553 1.00 0.00 H new ATOM 0 HD2 TYR A 3 20.270 39.314 24.396 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.095 43.063 25.219 1.00 0.00 H new ATOM 0 HE2 TYR A 3 20.386 41.404 23.031 1.00 0.00 H new ATOM 0 HH TYR A 3 19.858 43.526 22.917 1.00 0.00 H new HETATM 50 N DHI A 4 16.662 38.388 23.605 1.00 0.00 N HETATM 51 CA DHI A 4 16.688 38.256 22.159 1.00 0.00 C HETATM 52 C DHI A 4 15.447 38.897 21.546 1.00 0.00 C HETATM 53 O DHI A 4 14.812 39.754 22.143 1.00 0.00 O HETATM 54 CB DHI A 4 17.989 38.723 21.517 1.00 0.00 C HETATM 55 CG DHI A 4 18.106 40.120 20.980 1.00 0.00 C HETATM 56 ND1 DHI A 4 18.953 40.536 19.968 1.00 0.00 N HETATM 57 CD2 DHI A 4 17.553 41.294 21.422 1.00 0.00 C HETATM 58 CE1 DHI A 4 18.851 41.857 19.746 1.00 0.00 C HETATM 59 NE2 DHI A 4 17.978 42.349 20.629 1.00 0.00 N HETATM 0 HE2 DHI A 4 17.679 43.321 20.706 1.00 0.00 H new HETATM 0 HE1 DHI A 4 19.384 42.425 18.983 1.00 0.00 H new HETATM 0 HD2 DHI A 4 16.878 41.385 22.273 1.00 0.00 H new HETATM 0 HD1 DHI A 4 19.578 39.916 19.454 1.00 0.00 H new HETATM 0 HB3 DHI A 4 18.779 38.594 22.257 1.00 0.00 H new HETATM 0 HB2 DHI A 4 18.207 38.041 20.695 1.00 0.00 H new HETATM 0 HA DHI A 4 16.659 37.190 21.934 1.00 0.00 H new HETATM 0 H DHI A 4 15.881 38.860 24.060 1.00 0.00 H new ATOM 68 N PRO A 5 14.918 38.452 20.398 1.00 0.00 N ATOM 69 CA PRO A 5 13.590 38.718 19.890 1.00 0.00 C ATOM 70 C PRO A 5 12.435 37.908 20.457 1.00 0.00 C ATOM 71 O PRO A 5 12.556 36.769 20.907 1.00 0.00 O ATOM 72 CB PRO A 5 13.658 38.503 18.385 1.00 0.00 C ATOM 73 CG PRO A 5 14.612 37.324 18.309 1.00 0.00 C ATOM 74 CD PRO A 5 15.628 37.707 19.385 1.00 0.00 C ATOM 0 HA PRO A 5 13.350 39.734 20.204 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.683 38.274 17.956 1.00 0.00 H new ATOM 0 HB3 PRO A 5 14.040 39.378 17.859 1.00 0.00 H new ATOM 0 HG2 PRO A 5 14.117 36.377 18.526 1.00 0.00 H new ATOM 0 HG3 PRO A 5 15.070 37.226 17.325 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.088 36.817 19.814 1.00 0.00 H new ATOM 0 HD3 PRO A 5 16.432 38.307 18.959 1.00 0.00 H new ATOM 82 N LYS A 6 11.187 38.374 20.315 1.00 0.00 N ATOM 83 CA LYS A 6 10.081 37.761 21.032 1.00 0.00 C ATOM 84 C LYS A 6 9.666 36.425 20.447 1.00 0.00 C ATOM 85 O LYS A 6 9.281 35.538 21.215 1.00 0.00 O ATOM 86 CB LYS A 6 8.903 38.740 21.060 1.00 0.00 C ATOM 87 CG LYS A 6 9.240 40.003 21.835 1.00 0.00 C ATOM 88 CD LYS A 6 8.058 40.879 22.240 1.00 0.00 C ATOM 89 CE LYS A 6 8.724 41.936 23.114 1.00 0.00 C ATOM 90 NZ LYS A 6 7.702 42.948 23.443 1.00 0.00 N1+ ATOM 0 H LYS A 6 10.929 39.160 19.719 1.00 0.00 H new ATOM 0 HA LYS A 6 10.414 37.549 22.048 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.624 39.003 20.040 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.038 38.255 21.512 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.780 39.717 22.738 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.921 40.604 21.232 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.563 41.320 21.375 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.302 40.315 22.787 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.124 41.486 24.022 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.562 42.394 22.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.125 43.687 24.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.342 43.376 22.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.918 42.496 23.954 1.00 0.00 H new ATOM 104 N ASP A 7 9.937 36.201 19.158 1.00 0.00 N ATOM 105 CA ASP A 7 9.756 34.919 18.490 1.00 0.00 C ATOM 106 C ASP A 7 10.559 33.797 19.117 1.00 0.00 C ATOM 107 O ASP A 7 10.194 32.619 19.059 1.00 0.00 O ATOM 108 CB ASP A 7 10.095 34.974 17.001 1.00 0.00 C ATOM 109 CG ASP A 7 9.524 36.236 16.381 1.00 0.00 C ATOM 110 OD1 ASP A 7 8.304 36.393 16.151 1.00 0.00 O ATOM 111 OD2 ASP A 7 10.335 37.153 16.168 1.00 0.00 O1- ATOM 0 H ASP A 7 10.297 36.927 18.539 1.00 0.00 H new ATOM 0 HA ASP A 7 8.694 34.706 18.614 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.176 34.950 16.865 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.691 34.097 16.496 1.00 0.00 H new ATOM 116 N LEU A 8 11.630 34.137 19.839 1.00 0.00 N ATOM 117 CA LEU A 8 12.678 33.316 20.410 1.00 0.00 C ATOM 118 C LEU A 8 12.665 33.183 21.919 1.00 0.00 C ATOM 119 O LEU A 8 12.243 32.194 22.518 1.00 0.00 O ATOM 120 CB LEU A 8 13.998 33.694 19.730 1.00 0.00 C ATOM 121 CG LEU A 8 14.031 33.540 18.209 1.00 0.00 C ATOM 122 CD1 LEU A 8 15.428 33.851 17.672 1.00 0.00 C ATOM 123 CD2 LEU A 8 13.678 32.193 17.608 1.00 0.00 C ATOM 0 H LEU A 8 11.794 35.120 20.059 1.00 0.00 H new ATOM 0 HA LEU A 8 12.491 32.267 20.181 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.228 34.731 19.976 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.793 33.081 20.156 1.00 0.00 H new ATOM 0 HG LEU A 8 13.245 34.236 17.915 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.435 33.737 16.588 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.698 34.875 17.931 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.149 33.163 18.114 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.749 32.249 16.522 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.370 31.437 17.978 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.661 31.923 17.892 1.00 0.00 H new HETATM 135 N DGN A 9 13.088 34.231 22.633 1.00 0.00 N HETATM 136 CA DGN A 9 13.251 34.209 24.077 1.00 0.00 C HETATM 137 C DGN A 9 14.477 33.482 24.628 1.00 0.00 C HETATM 138 O DGN A 9 15.556 33.585 24.051 1.00 0.00 O HETATM 139 CB DGN A 9 13.296 35.654 24.586 1.00 0.00 C HETATM 140 CG DGN A 9 11.997 36.447 24.457 1.00 0.00 C HETATM 141 CD DGN A 9 10.850 35.838 25.257 1.00 0.00 C HETATM 142 OE1 DGN A 9 10.925 35.433 26.413 1.00 0.00 O HETATM 143 NE2 DGN A 9 9.672 35.785 24.635 1.00 0.00 N HETATM 0 HE22 DGN A 9 8.861 35.390 25.111 1.00 0.00 H new HETATM 0 HE21 DGN A 9 9.582 36.140 23.683 1.00 0.00 H new HETATM 0 HG3 DGN A 9 12.166 37.470 24.794 1.00 0.00 H new HETATM 0 HG2 DGN A 9 11.712 36.501 23.406 1.00 0.00 H new HETATM 0 HB3 DGN A 9 13.588 35.640 25.636 1.00 0.00 H new HETATM 0 HB2 DGN A 9 14.079 36.185 24.045 1.00 0.00 H new HETATM 0 HA DGN A 9 12.396 33.636 24.435 1.00 0.00 H new TER 152 DGN A 9