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 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 5 DSN H : A 5 DSN N : A 4 DGN C :(H bumps) USER MOD NoAdj-H: A 6 DGL HE2 : A 6 DGL OE2 : A 6 DGL CD :(short bond) 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 171:sc= 0 USER MOD Single : A 5 DSN OG : rot 180:sc= -0.137 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.612 11.213 0.851 1.00 0.00 N HETATM 2 CA DHI A 1 29.985 10.778 0.744 1.00 0.00 C HETATM 3 C DHI A 1 30.489 10.204 2.064 1.00 0.00 C HETATM 4 O DHI A 1 30.811 9.030 2.160 1.00 0.00 O HETATM 5 CB DHI A 1 30.151 9.729 -0.352 1.00 0.00 C HETATM 6 CG DHI A 1 29.793 10.271 -1.703 1.00 0.00 C HETATM 7 ND1 DHI A 1 28.555 10.315 -2.325 1.00 0.00 N HETATM 8 CD2 DHI A 1 30.719 10.778 -2.581 1.00 0.00 C HETATM 9 CE1 DHI A 1 28.700 10.761 -3.585 1.00 0.00 C HETATM 10 NE2 DHI A 1 29.990 11.105 -3.702 1.00 0.00 N HETATM 0 HE2 DHI A 1 30.386 11.557 -4.526 1.00 0.00 H new HETATM 0 HE1 DHI A 1 27.929 10.829 -4.352 1.00 0.00 H new HETATM 0 HD2 DHI A 1 31.791 10.895 -2.425 1.00 0.00 H new HETATM 0 HD1 DHI A 1 27.670 10.050 -1.893 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.182 9.376 -0.364 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.522 8.867 -0.128 1.00 0.00 H new HETATM 0 HA DHI A 1 30.575 11.658 0.488 1.00 0.00 H new HETATM 0 H DHI A 1 28.113 11.114 1.735 1.00 0.00 H new ATOM 19 N PRO A 2 30.592 11.069 3.077 1.00 0.00 N ATOM 20 CA PRO A 2 31.235 10.806 4.344 1.00 0.00 C ATOM 21 C PRO A 2 30.785 9.538 5.060 1.00 0.00 C ATOM 22 O PRO A 2 31.524 8.889 5.793 1.00 0.00 O ATOM 23 CB PRO A 2 31.069 12.034 5.238 1.00 0.00 C ATOM 24 CG PRO A 2 30.985 13.140 4.192 1.00 0.00 C ATOM 25 CD PRO A 2 30.330 12.493 2.968 1.00 0.00 C ATOM 0 HA PRO A 2 32.285 10.616 4.124 1.00 0.00 H new ATOM 0 HB2 PRO A 2 30.171 11.979 5.854 1.00 0.00 H new ATOM 0 HB3 PRO A 2 31.912 12.169 5.915 1.00 0.00 H new ATOM 0 HG2 PRO A 2 30.394 13.981 4.556 1.00 0.00 H new ATOM 0 HG3 PRO A 2 31.975 13.527 3.949 1.00 0.00 H new ATOM 0 HD2 PRO A 2 29.258 12.692 2.949 1.00 0.00 H new ATOM 0 HD3 PRO A 2 30.746 12.896 2.045 1.00 0.00 H new HETATM 33 N DAS A 3 29.539 9.050 4.924 1.00 0.00 N HETATM 34 CA DAS A 3 28.910 7.897 5.517 1.00 0.00 C HETATM 35 C DAS A 3 29.475 6.539 5.125 1.00 0.00 C HETATM 36 O DAS A 3 28.920 5.524 5.528 1.00 0.00 O HETATM 37 CB DAS A 3 28.618 8.035 7.010 1.00 0.00 C HETATM 38 CG DAS A 3 28.028 9.394 7.383 1.00 0.00 C HETATM 39 OD1 DAS A 3 28.517 10.020 8.346 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 26.969 9.776 6.834 1.00 0.00 O HETATM 0 HD2 DAS A 3 26.643 10.586 7.280 1.00 0.00 H new HETATM 0 HB3 DAS A 3 27.925 7.250 7.313 1.00 0.00 H new HETATM 0 HB2 DAS A 3 29.540 7.880 7.570 1.00 0.00 H new HETATM 0 HA DAS A 3 27.935 7.900 5.029 1.00 0.00 H new HETATM 45 N DGN A 4 30.462 6.435 4.222 1.00 0.00 N HETATM 46 CA DGN A 4 30.626 5.220 3.455 1.00 0.00 C HETATM 47 C DGN A 4 29.654 5.112 2.285 1.00 0.00 C HETATM 48 O DGN A 4 29.205 4.004 2.002 1.00 0.00 O HETATM 49 CB DGN A 4 32.054 5.121 2.924 1.00 0.00 C HETATM 50 CG DGN A 4 32.656 6.283 2.155 1.00 0.00 C HETATM 51 CD DGN A 4 33.387 7.229 3.092 1.00 0.00 C HETATM 52 OE1 DGN A 4 33.991 6.812 4.077 1.00 0.00 O HETATM 53 NE2 DGN A 4 33.462 8.547 2.865 1.00 0.00 N HETATM 0 HE22 DGN A 4 33.962 9.149 3.519 1.00 0.00 H new HETATM 0 HE21 DGN A 4 33.019 8.948 2.039 1.00 0.00 H new HETATM 0 HG3 DGN A 4 33.346 5.907 1.400 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.869 6.822 1.627 1.00 0.00 H new HETATM 0 HB3 DGN A 4 32.705 4.923 3.776 1.00 0.00 H new HETATM 0 HB2 DGN A 4 32.100 4.245 2.277 1.00 0.00 H new HETATM 0 HA DGN A 4 30.411 4.398 4.137 1.00 0.00 H new HETATM 62 N DSN A 5 29.323 6.213 1.607 1.00 0.00 N HETATM 63 CA DSN A 5 28.094 6.314 0.844 1.00 0.00 C HETATM 64 C DSN A 5 27.278 7.540 1.222 1.00 0.00 C HETATM 65 O DSN A 5 27.809 8.482 1.809 1.00 0.00 O HETATM 66 CB DSN A 5 28.313 6.080 -0.647 1.00 0.00 C HETATM 67 OG DSN A 5 29.523 6.629 -1.112 1.00 0.00 O HETATM 0 HG DSN A 5 29.616 6.450 -2.071 1.00 0.00 H new HETATM 0 HB3 DSN A 5 28.304 5.009 -0.847 1.00 0.00 H new HETATM 0 HB2 DSN A 5 27.484 6.515 -1.204 1.00 0.00 H new HETATM 0 HA DSN A 5 27.448 5.485 1.132 1.00 0.00 H new HETATM 73 N DGL A 6 25.991 7.562 0.870 1.00 0.00 N HETATM 74 CA DGL A 6 25.171 8.751 0.979 1.00 0.00 C HETATM 75 C DGL A 6 25.876 9.932 0.332 1.00 0.00 C HETATM 76 O DGL A 6 26.531 9.668 -0.669 1.00 0.00 O HETATM 77 CB DGL A 6 23.739 8.757 0.444 1.00 0.00 C HETATM 78 CG DGL A 6 22.969 7.598 1.087 1.00 0.00 C HETATM 79 CD DGL A 6 23.333 6.190 0.635 1.00 0.00 C HETATM 80 OE1 DGL A 6 23.929 5.459 1.462 1.00 0.00 O HETATM 81 OE2 DGL A 6 22.851 5.727 -0.417 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 23.111 7.655 2.166 1.00 0.00 H new HETATM 0 HG2 DGL A 6 21.907 7.751 0.897 1.00 0.00 H new HETATM 0 HB3 DGL A 6 23.254 9.706 0.673 1.00 0.00 H new HETATM 0 HB2 DGL A 6 23.741 8.654 -0.641 1.00 0.00 H new HETATM 0 HA DGL A 6 25.052 8.802 2.061 1.00 0.00 H new HETATM 0 H2 DGL A 6 25.661 6.678 1.256 1.00 0.00 H new ATOM 88 N PRO A 7 25.760 11.172 0.816 1.00 0.00 N ATOM 89 CA PRO A 7 26.490 12.323 0.327 1.00 0.00 C ATOM 90 C PRO A 7 28.004 12.246 0.264 1.00 0.00 C ATOM 91 O PRO A 7 28.707 13.109 -0.260 1.00 0.00 O ATOM 92 CB PRO A 7 26.037 13.517 1.166 1.00 0.00 C ATOM 93 CG PRO A 7 24.711 13.081 1.791 1.00 0.00 C ATOM 94 CD PRO A 7 24.894 11.569 1.905 1.00 0.00 C ATOM 0 HA PRO A 7 26.243 12.403 -0.732 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.772 13.763 1.932 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.909 14.407 0.550 1.00 0.00 H new ATOM 0 HG2 PRO A 7 24.546 13.546 2.763 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.859 13.342 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 7 25.334 11.304 2.866 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.934 11.057 1.842 1.00 0.00 H new TER 102 PRO A 7