USER MOD reduce.3.24.130724 H: found=0, std=0, add=43, rem=0, adj=2 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 3 DAS HD2 : A 3 DAS OD2 : A 3 DAS CG :(short bond) 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 4 DGN H : 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 H2 : A 6 DGL N : A 5 DSN 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 5 DSN OG : rot 180:sc= -0.251 USER MOD Single : A 6 DGL OE2 : rot 172:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.517 11.313 1.053 1.00 0.00 N HETATM 2 CA DHI A 1 29.957 11.272 0.919 1.00 0.00 C HETATM 3 C DHI A 1 30.466 10.419 2.075 1.00 0.00 C HETATM 4 O DHI A 1 30.592 9.212 1.866 1.00 0.00 O HETATM 5 CB DHI A 1 30.295 10.704 -0.457 1.00 0.00 C HETATM 6 CG DHI A 1 29.851 11.576 -1.592 1.00 0.00 C HETATM 7 ND1 DHI A 1 30.090 12.935 -1.685 1.00 0.00 N HETATM 8 CD2 DHI A 1 29.078 11.178 -2.655 1.00 0.00 C HETATM 9 CE1 DHI A 1 29.462 13.354 -2.793 1.00 0.00 C HETATM 10 NE2 DHI A 1 28.887 12.309 -3.417 1.00 0.00 N HETATM 0 HE2 DHI A 1 28.391 12.348 -4.308 1.00 0.00 H new HETATM 0 HE1 DHI A 1 29.423 14.387 -3.137 1.00 0.00 H new HETATM 0 HD2 DHI A 1 28.696 10.177 -2.854 1.00 0.00 H new HETATM 0 HD1 DHI A 1 30.636 13.505 -1.039 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.373 10.555 -0.524 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.830 9.723 -0.560 1.00 0.00 H new HETATM 0 HA DHI A 1 30.434 12.251 0.974 1.00 0.00 H new HETATM 0 H DHI A 1 28.062 10.820 1.821 1.00 0.00 H new ATOM 19 N PRO A 2 30.858 11.087 3.165 1.00 0.00 N ATOM 20 CA PRO A 2 31.631 10.437 4.200 1.00 0.00 C ATOM 21 C PRO A 2 30.928 9.406 5.069 1.00 0.00 C ATOM 22 O PRO A 2 31.530 8.811 5.958 1.00 0.00 O ATOM 23 CB PRO A 2 32.263 11.564 5.005 1.00 0.00 C ATOM 24 CG PRO A 2 31.285 12.721 4.790 1.00 0.00 C ATOM 25 CD PRO A 2 30.836 12.520 3.347 1.00 0.00 C ATOM 0 HA PRO A 2 32.364 9.792 3.715 1.00 0.00 H new ATOM 0 HB2 PRO A 2 32.358 11.305 6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.263 11.807 4.645 1.00 0.00 H new ATOM 0 HG2 PRO A 2 30.446 12.676 5.485 1.00 0.00 H new ATOM 0 HG3 PRO A 2 31.766 13.689 4.933 1.00 0.00 H new ATOM 0 HD2 PRO A 2 29.839 12.927 3.180 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.506 13.021 2.648 1.00 0.00 H new HETATM 33 N DAS A 3 29.650 9.081 4.857 1.00 0.00 N HETATM 34 CA DAS A 3 28.864 8.024 5.451 1.00 0.00 C HETATM 35 C DAS A 3 29.431 6.625 5.244 1.00 0.00 C HETATM 36 O DAS A 3 28.941 5.640 5.786 1.00 0.00 O HETATM 37 CB DAS A 3 28.434 8.347 6.883 1.00 0.00 C HETATM 38 CG DAS A 3 27.809 9.718 7.057 1.00 0.00 C HETATM 39 OD1 DAS A 3 27.085 10.113 6.104 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 28.009 10.335 8.120 1.00 0.00 O HETATM 0 HB3 DAS A 3 27.721 7.592 7.214 1.00 0.00 H new HETATM 0 HB2 DAS A 3 29.304 8.272 7.536 1.00 0.00 H new HETATM 0 HA DAS A 3 27.935 7.988 4.882 1.00 0.00 H new HETATM 45 N DGN A 4 30.436 6.498 4.372 1.00 0.00 N HETATM 46 CA DGN A 4 30.645 5.267 3.630 1.00 0.00 C HETATM 47 C DGN A 4 29.652 5.116 2.501 1.00 0.00 C HETATM 48 O DGN A 4 29.391 3.976 2.115 1.00 0.00 O HETATM 49 CB DGN A 4 32.132 5.151 3.295 1.00 0.00 C HETATM 50 CG DGN A 4 32.549 6.230 2.285 1.00 0.00 C HETATM 51 CD DGN A 4 33.226 7.453 2.886 1.00 0.00 C HETATM 52 OE1 DGN A 4 33.424 7.675 4.078 1.00 0.00 O HETATM 53 NE2 DGN A 4 33.650 8.376 2.027 1.00 0.00 N HETATM 0 HE22 DGN A 4 34.112 9.218 2.370 1.00 0.00 H new HETATM 0 HE21 DGN A 4 33.513 8.241 1.025 1.00 0.00 H new HETATM 0 HG3 DGN A 4 33.225 5.782 1.557 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.663 6.556 1.740 1.00 0.00 H new HETATM 0 HB3 DGN A 4 32.723 5.251 4.205 1.00 0.00 H new HETATM 0 HB2 DGN A 4 32.341 4.163 2.885 1.00 0.00 H new HETATM 0 HA DGN A 4 30.419 4.384 4.228 1.00 0.00 H new HETATM 62 N DSN A 5 29.087 6.209 1.982 1.00 0.00 N HETATM 63 CA DSN A 5 27.983 6.185 1.037 1.00 0.00 C HETATM 64 C DSN A 5 27.055 7.361 1.327 1.00 0.00 C HETATM 65 O DSN A 5 27.200 8.043 2.337 1.00 0.00 O HETATM 66 CB DSN A 5 28.525 6.238 -0.388 1.00 0.00 C HETATM 67 OG DSN A 5 27.544 6.031 -1.383 1.00 0.00 O HETATM 0 HG DSN A 5 27.961 6.080 -2.269 1.00 0.00 H new HETATM 0 HB3 DSN A 5 28.995 7.208 -0.551 1.00 0.00 H new HETATM 0 HB2 DSN A 5 29.304 5.484 -0.498 1.00 0.00 H new HETATM 0 HA DSN A 5 27.414 5.261 1.142 1.00 0.00 H new HETATM 0 H DSN A 5 29.137 6.942 2.689 1.00 0.00 H new HETATM 73 N DGL A 6 26.108 7.582 0.416 1.00 0.00 N HETATM 74 CA DGL A 6 25.118 8.646 0.490 1.00 0.00 C HETATM 75 C DGL A 6 25.816 9.941 0.103 1.00 0.00 C HETATM 76 O DGL A 6 26.443 9.965 -0.958 1.00 0.00 O HETATM 77 CB DGL A 6 23.876 8.309 -0.335 1.00 0.00 C HETATM 78 CG DGL A 6 23.096 7.075 0.088 1.00 0.00 C HETATM 79 CD DGL A 6 21.698 7.176 -0.527 1.00 0.00 C HETATM 80 OE1 DGL A 6 21.419 6.516 -1.547 1.00 0.00 O HETATM 81 OE2 DGL A 6 20.789 7.809 0.059 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 23.599 6.169 -0.252 1.00 0.00 H new HETATM 0 HG2 DGL A 6 23.033 7.016 1.175 1.00 0.00 H new HETATM 0 HE2 DGL A 6 20.007 7.877 -0.528 1.00 0.00 H new HETATM 0 HB3 DGL A 6 23.203 9.166 -0.304 1.00 0.00 H new HETATM 0 HB2 DGL A 6 24.181 8.181 -1.374 1.00 0.00 H new HETATM 0 HA DGL A 6 24.727 8.766 1.500 1.00 0.00 H new ATOM 88 N PRO A 7 25.702 11.007 0.892 1.00 0.00 N ATOM 89 CA PRO A 7 26.311 12.258 0.482 1.00 0.00 C ATOM 90 C PRO A 7 27.789 12.412 0.827 1.00 0.00 C ATOM 91 O PRO A 7 28.348 13.502 0.900 1.00 0.00 O ATOM 92 CB PRO A 7 25.405 13.341 1.057 1.00 0.00 C ATOM 93 CG PRO A 7 24.814 12.644 2.286 1.00 0.00 C ATOM 94 CD PRO A 7 24.735 11.155 1.965 1.00 0.00 C ATOM 0 HA PRO A 7 26.367 12.321 -0.605 1.00 0.00 H new ATOM 0 HB2 PRO A 7 25.962 14.238 1.326 1.00 0.00 H new ATOM 0 HB3 PRO A 7 24.633 13.645 0.350 1.00 0.00 H new ATOM 0 HG2 PRO A 7 25.438 12.816 3.163 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.825 13.041 2.515 1.00 0.00 H new ATOM 0 HD2 PRO A 7 24.991 10.541 2.828 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.733 10.861 1.651 1.00 0.00 H new TER 102 PRO A 7