USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, 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 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 H : A 6 DGL N : A 5 DSN C :(H bumps) USER MOD Single : A 3 DAS OD2 : rot 173:sc= 0 USER MOD Single : A 5 DSN OG : rot -43:sc= 1.25 USER MOD Single : A 6 DGL OE2 : rot 175:sc= 0.0146 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.350 11.136 0.865 1.00 0.00 N HETATM 2 CA DHI A 1 29.792 11.292 0.912 1.00 0.00 C HETATM 3 C DHI A 1 30.417 10.458 2.022 1.00 0.00 C HETATM 4 O DHI A 1 29.952 9.330 2.171 1.00 0.00 O HETATM 5 CB DHI A 1 30.344 11.010 -0.489 1.00 0.00 C HETATM 6 CG DHI A 1 29.530 11.519 -1.644 1.00 0.00 C HETATM 7 ND1 DHI A 1 28.780 10.742 -2.505 1.00 0.00 N HETATM 8 CD2 DHI A 1 29.269 12.848 -1.848 1.00 0.00 C HETATM 9 CE1 DHI A 1 28.086 11.591 -3.283 1.00 0.00 C HETATM 10 NE2 DHI A 1 28.350 12.845 -2.877 1.00 0.00 N HETATM 0 HE2 DHI A 1 27.927 13.683 -3.277 1.00 0.00 H new HETATM 0 HE1 DHI A 1 27.423 11.311 -4.102 1.00 0.00 H new HETATM 0 HD2 DHI A 1 29.688 13.705 -1.322 1.00 0.00 H new HETATM 0 HD1 DHI A 1 28.757 9.723 -2.543 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.341 11.444 -0.557 1.00 0.00 H new HETATM 0 HB2 DHI A 1 30.458 9.932 -0.600 1.00 0.00 H new HETATM 0 HA DHI A 1 30.063 12.314 1.177 1.00 0.00 H new ATOM 19 N PRO A 2 31.420 10.925 2.761 1.00 0.00 N ATOM 20 CA PRO A 2 32.114 10.200 3.805 1.00 0.00 C ATOM 21 C PRO A 2 31.314 9.259 4.687 1.00 0.00 C ATOM 22 O PRO A 2 31.909 8.236 5.040 1.00 0.00 O ATOM 23 CB PRO A 2 32.886 11.217 4.640 1.00 0.00 C ATOM 24 CG PRO A 2 33.150 12.395 3.716 1.00 0.00 C ATOM 25 CD PRO A 2 32.097 12.205 2.632 1.00 0.00 C ATOM 0 HA PRO A 2 32.759 9.495 3.280 1.00 0.00 H new ATOM 0 HB2 PRO A 2 32.309 11.525 5.512 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.820 10.792 5.009 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.035 13.349 4.231 1.00 0.00 H new ATOM 0 HG3 PRO A 2 34.161 12.373 3.309 1.00 0.00 H new ATOM 0 HD2 PRO A 2 31.366 13.011 2.689 1.00 0.00 H new ATOM 0 HD3 PRO A 2 32.568 12.271 1.651 1.00 0.00 H new HETATM 33 N DAS A 3 30.086 9.599 5.083 1.00 0.00 N HETATM 34 CA DAS A 3 29.109 8.734 5.712 1.00 0.00 C HETATM 35 C DAS A 3 28.776 7.436 4.989 1.00 0.00 C HETATM 36 O DAS A 3 27.606 7.104 4.791 1.00 0.00 O HETATM 37 CB DAS A 3 29.536 8.497 7.152 1.00 0.00 C HETATM 38 CG DAS A 3 29.809 9.790 7.911 1.00 0.00 C HETATM 39 OD1 DAS A 3 28.901 10.613 8.137 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 30.921 9.973 8.454 1.00 0.00 O HETATM 0 HD2 DAS A 3 30.970 10.889 8.798 1.00 0.00 H new HETATM 0 HB3 DAS A 3 28.757 7.936 7.669 1.00 0.00 H new HETATM 0 HB2 DAS A 3 30.434 7.879 7.162 1.00 0.00 H new HETATM 0 HA DAS A 3 28.158 9.265 5.663 1.00 0.00 H new HETATM 45 N DGN A 4 29.779 6.688 4.529 1.00 0.00 N HETATM 46 CA DGN A 4 29.787 5.368 3.942 1.00 0.00 C HETATM 47 C DGN A 4 29.123 5.211 2.581 1.00 0.00 C HETATM 48 O DGN A 4 28.861 4.099 2.125 1.00 0.00 O HETATM 49 CB DGN A 4 31.194 4.774 4.045 1.00 0.00 C HETATM 50 CG DGN A 4 32.161 4.974 2.885 1.00 0.00 C HETATM 51 CD DGN A 4 32.846 6.337 2.785 1.00 0.00 C HETATM 52 OE1 DGN A 4 33.860 6.517 3.447 1.00 0.00 O HETATM 53 NE2 DGN A 4 32.347 7.223 1.915 1.00 0.00 N HETATM 0 HE22 DGN A 4 32.777 8.143 1.820 1.00 0.00 H new HETATM 0 HE21 DGN A 4 31.536 6.978 1.347 1.00 0.00 H new HETATM 0 HG3 DGN A 4 32.935 4.209 2.952 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.618 4.798 1.956 1.00 0.00 H new HETATM 0 HB3 DGN A 4 31.662 5.186 4.939 1.00 0.00 H new HETATM 0 HB2 DGN A 4 31.088 3.701 4.206 1.00 0.00 H new HETATM 0 HA DGN A 4 29.105 4.765 4.542 1.00 0.00 H new HETATM 62 N DSN A 5 28.746 6.325 1.944 1.00 0.00 N HETATM 63 CA DSN A 5 28.293 6.310 0.565 1.00 0.00 C HETATM 64 C DSN A 5 27.539 7.554 0.126 1.00 0.00 C HETATM 65 O DSN A 5 28.137 8.590 -0.180 1.00 0.00 O HETATM 66 CB DSN A 5 29.453 6.010 -0.380 1.00 0.00 C HETATM 67 OG DSN A 5 30.426 7.012 -0.206 1.00 0.00 O HETATM 0 HG DSN A 5 29.989 7.887 -0.155 1.00 0.00 H new HETATM 0 HB3 DSN A 5 29.875 5.028 -0.166 1.00 0.00 H new HETATM 0 HB2 DSN A 5 29.107 5.990 -1.413 1.00 0.00 H new HETATM 0 HA DSN A 5 27.560 5.505 0.512 1.00 0.00 H new HETATM 0 H DSN A 5 28.550 7.132 2.537 1.00 0.00 H new HETATM 73 N DGL A 6 26.211 7.527 -0.014 1.00 0.00 N HETATM 74 CA DGL A 6 25.321 8.576 -0.455 1.00 0.00 C HETATM 75 C DGL A 6 25.611 10.005 -0.015 1.00 0.00 C HETATM 76 O DGL A 6 25.831 10.857 -0.866 1.00 0.00 O HETATM 77 CB DGL A 6 24.905 8.375 -1.908 1.00 0.00 C HETATM 78 CG DGL A 6 24.614 6.962 -2.424 1.00 0.00 C HETATM 79 CD DGL A 6 25.816 6.077 -2.719 1.00 0.00 C HETATM 80 OE1 DGL A 6 26.603 6.392 -3.643 1.00 0.00 O HETATM 81 OE2 DGL A 6 25.847 5.035 -2.034 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 23.991 6.454 -1.688 1.00 0.00 H new HETATM 0 HG2 DGL A 6 24.024 7.049 -3.336 1.00 0.00 H new HETATM 0 HE2 DGL A 6 26.595 4.474 -2.326 1.00 0.00 H new HETATM 0 HB3 DGL A 6 24.010 8.974 -2.077 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.693 8.795 -2.534 1.00 0.00 H new HETATM 0 HA DGL A 6 24.423 8.441 0.149 1.00 0.00 H new HETATM 0 H2 DGL A 6 26.040 6.561 -0.294 1.00 0.00 H new ATOM 88 N PRO A 7 25.787 10.270 1.275 1.00 0.00 N ATOM 89 CA PRO A 7 26.095 11.610 1.728 1.00 0.00 C ATOM 90 C PRO A 7 27.572 11.953 1.576 1.00 0.00 C ATOM 91 O PRO A 7 28.020 12.952 2.149 1.00 0.00 O ATOM 92 CB PRO A 7 25.560 11.620 3.152 1.00 0.00 C ATOM 93 CG PRO A 7 25.909 10.229 3.682 1.00 0.00 C ATOM 94 CD PRO A 7 25.693 9.382 2.421 1.00 0.00 C ATOM 0 HA PRO A 7 25.635 12.399 1.133 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.026 12.404 3.749 1.00 0.00 H new ATOM 0 HB3 PRO A 7 24.485 11.799 3.174 1.00 0.00 H new ATOM 0 HG2 PRO A 7 26.934 10.171 4.049 1.00 0.00 H new ATOM 0 HG3 PRO A 7 25.259 9.924 4.502 1.00 0.00 H new ATOM 0 HD2 PRO A 7 26.442 8.593 2.357 1.00 0.00 H new ATOM 0 HD3 PRO A 7 24.718 8.895 2.449 1.00 0.00 H new TER 102 PRO A 7