USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 45 hydrogens (31 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 DHI H2 : A 1 DHI N : A 7 PRO C :(H bumps) USER MOD NoAdj-H: A 1 DHI H : A 1 DHI N : A 7 PRO C :(H bumps) USER MOD NoAdj-H: A 3 DAS H2 : A 3 DAS N : A 2 PRO C :(H bumps) USER MOD NoAdj-H: A 3 DAS H : A 3 DAS N : A 2 PRO C :(H bumps) USER MOD NoAdj-H: A 4 DGN H2 : A 4 DGN N : A 3 DAS C :(H bumps) USER MOD NoAdj-H: A 5 DSN H2 : A 5 DSN N : A 4 DGN C :(H bumps) USER MOD NoAdj-H: A 6 DGL H : A 6 DGL N : A 5 DSN C :(H bumps) USER MOD Single : A 3 DAS OD2 : rot 177:sc= 0 USER MOD Single : A 5 DSN OG : rot -16:sc= -0.137 USER MOD Single : A 6 DGL OE2 : rot 168:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.276 11.159 1.327 1.00 0.00 N HETATM 2 CA DHI A 1 29.710 11.102 1.133 1.00 0.00 C HETATM 3 C DHI A 1 30.287 10.359 2.325 1.00 0.00 C HETATM 4 O DHI A 1 30.091 9.159 2.448 1.00 0.00 O HETATM 5 CB DHI A 1 30.038 10.419 -0.198 1.00 0.00 C HETATM 6 CG DHI A 1 31.502 10.240 -0.485 1.00 0.00 C HETATM 7 ND1 DHI A 1 32.482 11.201 -0.389 1.00 0.00 N HETATM 8 CD2 DHI A 1 32.094 9.120 -1.011 1.00 0.00 C HETATM 9 CE1 DHI A 1 33.635 10.729 -0.895 1.00 0.00 C HETATM 10 NE2 DHI A 1 33.403 9.468 -1.297 1.00 0.00 N HETATM 0 HE2 DHI A 1 34.088 8.859 -1.745 1.00 0.00 H new HETATM 0 HE1 DHI A 1 34.580 11.268 -0.966 1.00 0.00 H new HETATM 0 HD2 DHI A 1 31.626 8.149 -1.172 1.00 0.00 H new HETATM 0 HD1 DHI A 1 32.353 12.132 0.007 1.00 0.00 H new HETATM 0 HB3 DHI A 1 29.560 9.440 -0.212 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.595 11.002 -1.005 1.00 0.00 H new HETATM 0 HA DHI A 1 30.150 12.098 1.078 1.00 0.00 H new ATOM 19 N PRO A 2 31.020 11.123 3.146 1.00 0.00 N ATOM 20 CA PRO A 2 31.996 10.558 4.052 1.00 0.00 C ATOM 21 C PRO A 2 31.554 9.535 5.083 1.00 0.00 C ATOM 22 O PRO A 2 32.403 8.977 5.773 1.00 0.00 O ATOM 23 CB PRO A 2 32.701 11.754 4.680 1.00 0.00 C ATOM 24 CG PRO A 2 31.626 12.845 4.597 1.00 0.00 C ATOM 25 CD PRO A 2 31.032 12.572 3.221 1.00 0.00 C ATOM 0 HA PRO A 2 32.642 9.914 3.455 1.00 0.00 H new ATOM 0 HB2 PRO A 2 33.001 11.555 5.709 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.603 12.029 4.133 1.00 0.00 H new ATOM 0 HG2 PRO A 2 30.885 12.753 5.391 1.00 0.00 H new ATOM 0 HG3 PRO A 2 32.050 13.847 4.671 1.00 0.00 H new ATOM 0 HD2 PRO A 2 30.029 12.988 3.126 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.636 13.011 2.427 1.00 0.00 H new HETATM 33 N DAS A 3 30.250 9.263 5.237 1.00 0.00 N HETATM 34 CA DAS A 3 29.659 8.244 6.076 1.00 0.00 C HETATM 35 C DAS A 3 29.997 6.828 5.633 1.00 0.00 C HETATM 36 O DAS A 3 30.120 5.930 6.468 1.00 0.00 O HETATM 37 CB DAS A 3 29.913 8.519 7.550 1.00 0.00 C HETATM 38 CG DAS A 3 29.849 9.987 7.939 1.00 0.00 C HETATM 39 OD1 DAS A 3 28.737 10.571 8.041 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 30.878 10.552 8.374 1.00 0.00 O HETATM 0 HD2 DAS A 3 30.689 11.501 8.529 1.00 0.00 H new HETATM 0 HB3 DAS A 3 29.181 7.968 8.141 1.00 0.00 H new HETATM 0 HB2 DAS A 3 30.896 8.129 7.815 1.00 0.00 H new HETATM 0 HA DAS A 3 28.579 8.305 5.943 1.00 0.00 H new HETATM 45 N DGN A 4 30.096 6.591 4.323 1.00 0.00 N HETATM 46 CA DGN A 4 30.039 5.250 3.792 1.00 0.00 C HETATM 47 C DGN A 4 29.120 5.057 2.592 1.00 0.00 C HETATM 48 O DGN A 4 28.946 3.974 2.034 1.00 0.00 O HETATM 49 CB DGN A 4 31.464 4.718 3.605 1.00 0.00 C HETATM 50 CG DGN A 4 32.261 5.374 2.484 1.00 0.00 C HETATM 51 CD DGN A 4 32.769 6.757 2.869 1.00 0.00 C HETATM 52 OE1 DGN A 4 33.340 7.068 3.909 1.00 0.00 O HETATM 53 NE2 DGN A 4 32.686 7.728 1.967 1.00 0.00 N HETATM 0 HE22 DGN A 4 33.018 8.665 2.195 1.00 0.00 H new HETATM 0 HE21 DGN A 4 32.290 7.537 1.047 1.00 0.00 H new HETATM 0 HG3 DGN A 4 33.107 4.738 2.223 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.635 5.454 1.595 1.00 0.00 H new HETATM 0 HB3 DGN A 4 32.009 4.848 4.540 1.00 0.00 H new HETATM 0 HB2 DGN A 4 31.412 3.646 3.413 1.00 0.00 H new HETATM 0 HA DGN A 4 29.538 4.627 4.533 1.00 0.00 H new HETATM 0 H DGN A 4 29.542 7.333 3.895 1.00 0.00 H new HETATM 62 N DSN A 5 28.469 6.131 2.154 1.00 0.00 N HETATM 63 CA DSN A 5 27.892 6.266 0.834 1.00 0.00 C HETATM 64 C DSN A 5 27.013 7.500 0.689 1.00 0.00 C HETATM 65 O DSN A 5 27.092 8.369 1.554 1.00 0.00 O HETATM 66 CB DSN A 5 28.962 6.256 -0.257 1.00 0.00 C HETATM 67 OG DSN A 5 30.070 7.045 0.127 1.00 0.00 O HETATM 0 HG DSN A 5 29.815 7.625 0.875 1.00 0.00 H new HETATM 0 HB3 DSN A 5 29.286 5.233 -0.447 1.00 0.00 H new HETATM 0 HB2 DSN A 5 28.543 6.636 -1.189 1.00 0.00 H new HETATM 0 HA DSN A 5 27.252 5.393 0.707 1.00 0.00 H new HETATM 0 H DSN A 5 28.268 6.827 2.872 1.00 0.00 H new HETATM 73 N DGL A 6 26.136 7.565 -0.318 1.00 0.00 N HETATM 74 CA DGL A 6 25.224 8.630 -0.676 1.00 0.00 C HETATM 75 C DGL A 6 25.727 10.035 -0.385 1.00 0.00 C HETATM 76 O DGL A 6 26.412 10.607 -1.228 1.00 0.00 O HETATM 77 CB DGL A 6 24.762 8.508 -2.123 1.00 0.00 C HETATM 78 CG DGL A 6 23.648 9.463 -2.554 1.00 0.00 C HETATM 79 CD DGL A 6 22.665 8.900 -3.580 1.00 0.00 C HETATM 80 OE1 DGL A 6 21.456 8.965 -3.284 1.00 0.00 O HETATM 81 OE2 DGL A 6 23.051 8.212 -4.556 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 23.089 9.766 -1.669 1.00 0.00 H new HETATM 0 HG2 DGL A 6 24.103 10.363 -2.967 1.00 0.00 H new HETATM 0 HE2 DGL A 6 22.278 7.786 -4.982 1.00 0.00 H new HETATM 0 HB3 DGL A 6 25.622 8.668 -2.773 1.00 0.00 H new HETATM 0 HB2 DGL A 6 24.422 7.486 -2.290 1.00 0.00 H new HETATM 0 HA DGL A 6 24.370 8.490 -0.013 1.00 0.00 H new HETATM 0 H2 DGL A 6 25.874 6.593 -0.481 1.00 0.00 H new ATOM 88 N PRO A 7 25.490 10.706 0.747 1.00 0.00 N ATOM 89 CA PRO A 7 25.991 12.041 1.000 1.00 0.00 C ATOM 90 C PRO A 7 27.480 12.233 1.239 1.00 0.00 C ATOM 91 O PRO A 7 27.970 13.351 1.341 1.00 0.00 O ATOM 92 CB PRO A 7 25.186 12.539 2.187 1.00 0.00 C ATOM 93 CG PRO A 7 23.960 11.636 2.289 1.00 0.00 C ATOM 94 CD PRO A 7 24.482 10.322 1.705 1.00 0.00 C ATOM 0 HA PRO A 7 25.866 12.606 0.076 1.00 0.00 H new ATOM 0 HB2 PRO A 7 25.777 12.496 3.102 1.00 0.00 H new ATOM 0 HB3 PRO A 7 24.891 13.579 2.047 1.00 0.00 H new ATOM 0 HG2 PRO A 7 23.624 11.519 3.319 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.116 12.028 1.721 1.00 0.00 H new ATOM 0 HD2 PRO A 7 24.901 9.685 2.483 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.681 9.757 1.228 1.00 0.00 H new TER 102 PRO A 7