USER MOD reduce.3.24.130724 H: found=0, std=0, add=43, 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 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 3 DAS OD2 : rot 170:sc= 0 USER MOD Single : A 5 DSN OG : rot 180:sc= 0.536 USER MOD Single : A 6 DGL OE2 : rot 167:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.068 11.334 1.310 1.00 0.00 N HETATM 2 CA DHI A 1 29.492 11.544 1.552 1.00 0.00 C HETATM 3 C DHI A 1 30.257 10.511 2.357 1.00 0.00 C HETATM 4 O DHI A 1 29.759 9.422 2.596 1.00 0.00 O HETATM 5 CB DHI A 1 30.077 11.675 0.156 1.00 0.00 C HETATM 6 CG DHI A 1 29.549 12.784 -0.717 1.00 0.00 C HETATM 7 ND1 DHI A 1 28.524 12.660 -1.640 1.00 0.00 N HETATM 8 CD2 DHI A 1 29.941 14.086 -0.795 1.00 0.00 C HETATM 9 CE1 DHI A 1 28.295 13.828 -2.251 1.00 0.00 C HETATM 10 NE2 DHI A 1 29.233 14.689 -1.825 1.00 0.00 N HETATM 0 HE2 DHI A 1 29.397 15.625 -2.195 1.00 0.00 H new HETATM 0 HE1 DHI A 1 27.496 14.041 -2.962 1.00 0.00 H new HETATM 0 HD2 DHI A 1 30.682 14.570 -0.159 1.00 0.00 H new HETATM 0 HD1 DHI A 1 28.014 11.797 -1.828 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.155 11.807 0.254 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.918 10.731 -0.366 1.00 0.00 H new HETATM 0 HA DHI A 1 29.593 12.412 2.203 1.00 0.00 H new ATOM 19 N PRO A 2 31.403 10.854 2.963 1.00 0.00 N ATOM 20 CA PRO A 2 32.314 9.981 3.672 1.00 0.00 C ATOM 21 C PRO A 2 31.792 9.043 4.745 1.00 0.00 C ATOM 22 O PRO A 2 32.405 8.012 5.008 1.00 0.00 O ATOM 23 CB PRO A 2 33.409 10.915 4.179 1.00 0.00 C ATOM 24 CG PRO A 2 33.504 12.076 3.189 1.00 0.00 C ATOM 25 CD PRO A 2 32.007 12.176 2.918 1.00 0.00 C ATOM 0 HA PRO A 2 32.642 9.216 2.968 1.00 0.00 H new ATOM 0 HB2 PRO A 2 33.172 11.280 5.178 1.00 0.00 H new ATOM 0 HB3 PRO A 2 34.361 10.390 4.249 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.928 12.982 3.622 1.00 0.00 H new ATOM 0 HG3 PRO A 2 34.091 11.842 2.301 1.00 0.00 H new ATOM 0 HD2 PRO A 2 31.538 12.824 3.658 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.835 12.630 1.942 1.00 0.00 H new HETATM 33 N DAS A 3 30.584 9.328 5.257 1.00 0.00 N HETATM 34 CA DAS A 3 29.819 8.532 6.194 1.00 0.00 C HETATM 35 C DAS A 3 29.350 7.166 5.704 1.00 0.00 C HETATM 36 O DAS A 3 28.480 6.637 6.384 1.00 0.00 O HETATM 37 CB DAS A 3 30.447 8.526 7.593 1.00 0.00 C HETATM 38 CG DAS A 3 30.959 9.873 8.080 1.00 0.00 C HETATM 39 OD1 DAS A 3 30.075 10.758 8.166 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 32.156 9.991 8.437 1.00 0.00 O HETATM 0 HD2 DAS A 3 32.366 10.939 8.570 1.00 0.00 H new HETATM 0 HB3 DAS A 3 29.707 8.158 8.304 1.00 0.00 H new HETATM 0 HB2 DAS A 3 31.275 7.817 7.599 1.00 0.00 H new HETATM 0 HA DAS A 3 28.869 9.059 6.279 1.00 0.00 H new HETATM 45 N DGN A 4 29.822 6.717 4.542 1.00 0.00 N HETATM 46 CA DGN A 4 29.772 5.371 4.008 1.00 0.00 C HETATM 47 C DGN A 4 28.921 5.128 2.769 1.00 0.00 C HETATM 48 O DGN A 4 28.399 4.022 2.676 1.00 0.00 O HETATM 49 CB DGN A 4 31.168 4.818 3.741 1.00 0.00 C HETATM 50 CG DGN A 4 31.858 4.955 2.383 1.00 0.00 C HETATM 51 CD DGN A 4 32.392 6.350 2.078 1.00 0.00 C HETATM 52 OE1 DGN A 4 33.420 6.767 2.612 1.00 0.00 O HETATM 53 NE2 DGN A 4 31.718 7.174 1.269 1.00 0.00 N HETATM 0 HE22 DGN A 4 32.083 8.106 1.071 1.00 0.00 H new HETATM 0 HE21 DGN A 4 30.839 6.871 0.850 1.00 0.00 H new HETATM 0 HG3 DGN A 4 32.685 4.246 2.338 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.152 4.672 1.602 1.00 0.00 H new HETATM 0 HB3 DGN A 4 31.831 5.275 4.476 1.00 0.00 H new HETATM 0 HB2 DGN A 4 31.130 3.752 3.966 1.00 0.00 H new HETATM 0 HA DGN A 4 29.264 4.842 4.814 1.00 0.00 H new HETATM 62 N DSN A 5 28.755 6.150 1.921 1.00 0.00 N HETATM 63 CA DSN A 5 27.906 6.188 0.746 1.00 0.00 C HETATM 64 C DSN A 5 27.347 7.512 0.257 1.00 0.00 C HETATM 65 O DSN A 5 28.170 8.437 0.211 1.00 0.00 O HETATM 66 CB DSN A 5 28.650 5.512 -0.403 1.00 0.00 C HETATM 67 OG DSN A 5 29.872 6.137 -0.712 1.00 0.00 O HETATM 0 HG DSN A 5 30.304 5.662 -1.452 1.00 0.00 H new HETATM 0 HB3 DSN A 5 28.837 4.470 -0.144 1.00 0.00 H new HETATM 0 HB2 DSN A 5 28.015 5.511 -1.289 1.00 0.00 H new HETATM 0 HA DSN A 5 27.006 5.673 1.084 1.00 0.00 H new HETATM 0 H DSN A 5 28.976 7.013 2.418 1.00 0.00 H new HETATM 73 N DGL A 6 26.131 7.619 -0.278 1.00 0.00 N HETATM 74 CA DGL A 6 25.539 8.668 -1.068 1.00 0.00 C HETATM 75 C DGL A 6 25.817 10.075 -0.553 1.00 0.00 C HETATM 76 O DGL A 6 26.445 10.841 -1.273 1.00 0.00 O HETATM 77 CB DGL A 6 25.896 8.459 -2.537 1.00 0.00 C HETATM 78 CG DGL A 6 25.470 7.147 -3.190 1.00 0.00 C HETATM 79 CD DGL A 6 25.678 7.032 -4.697 1.00 0.00 C HETATM 80 OE1 DGL A 6 24.720 6.750 -5.452 1.00 0.00 O HETATM 81 OE2 DGL A 6 26.813 7.266 -5.168 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 26.015 6.335 -2.708 1.00 0.00 H new HETATM 0 HG2 DGL A 6 24.412 6.990 -2.980 1.00 0.00 H new HETATM 0 HE2 DGL A 6 26.851 6.959 -6.098 1.00 0.00 H new HETATM 0 HB3 DGL A 6 25.457 9.276 -3.109 1.00 0.00 H new HETATM 0 HB2 DGL A 6 26.978 8.547 -2.635 1.00 0.00 H new HETATM 0 HA DGL A 6 24.456 8.592 -0.968 1.00 0.00 H new ATOM 88 N PRO A 7 25.489 10.430 0.694 1.00 0.00 N ATOM 89 CA PRO A 7 25.668 11.805 1.105 1.00 0.00 C ATOM 90 C PRO A 7 27.060 12.138 1.635 1.00 0.00 C ATOM 91 O PRO A 7 27.135 13.056 2.443 1.00 0.00 O ATOM 92 CB PRO A 7 24.458 12.048 2.009 1.00 0.00 C ATOM 93 CG PRO A 7 24.127 10.682 2.598 1.00 0.00 C ATOM 94 CD PRO A 7 24.612 9.663 1.562 1.00 0.00 C ATOM 0 HA PRO A 7 25.671 12.524 0.286 1.00 0.00 H new ATOM 0 HB2 PRO A 7 24.689 12.770 2.792 1.00 0.00 H new ATOM 0 HB3 PRO A 7 23.617 12.449 1.444 1.00 0.00 H new ATOM 0 HG2 PRO A 7 24.626 10.536 3.556 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.057 10.581 2.777 1.00 0.00 H new ATOM 0 HD2 PRO A 7 25.142 8.836 2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.779 9.232 1.007 1.00 0.00 H new TER 102 PRO A 7