USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, 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 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= -0.519 USER MOD Single : A 6 DGL OE2 : rot 169:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.510 10.960 0.980 1.00 0.00 N HETATM 2 CA DHI A 1 29.950 10.830 0.950 1.00 0.00 C HETATM 3 C DHI A 1 30.400 10.250 2.290 1.00 0.00 C HETATM 4 O DHI A 1 30.410 9.030 2.470 1.00 0.00 O HETATM 5 CB DHI A 1 30.330 9.910 -0.200 1.00 0.00 C HETATM 6 CG DHI A 1 29.950 10.430 -1.560 1.00 0.00 C HETATM 7 ND1 DHI A 1 28.730 10.300 -2.200 1.00 0.00 N HETATM 8 CD2 DHI A 1 30.790 11.130 -2.400 1.00 0.00 C HETATM 9 CE1 DHI A 1 28.890 10.880 -3.400 1.00 0.00 C HETATM 10 NE2 DHI A 1 30.120 11.390 -3.580 1.00 0.00 N HETATM 0 HE2 DHI A 1 30.480 11.865 -4.407 1.00 0.00 H new HETATM 0 HE1 DHI A 1 28.102 10.932 -4.152 1.00 0.00 H new HETATM 0 HD2 DHI A 1 31.813 11.429 -2.171 1.00 0.00 H new HETATM 0 HD1 DHI A 1 27.886 9.857 -1.836 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.407 9.743 -0.176 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.853 8.942 -0.048 1.00 0.00 H new HETATM 0 HA DHI A 1 30.436 11.794 0.797 1.00 0.00 H new HETATM 0 H DHI A 1 27.990 10.679 1.811 1.00 0.00 H new ATOM 19 N PRO A 2 30.770 11.090 3.250 1.00 0.00 N ATOM 20 CA PRO A 2 31.590 10.780 4.410 1.00 0.00 C ATOM 21 C PRO A 2 31.200 9.580 5.260 1.00 0.00 C ATOM 22 O PRO A 2 32.080 8.820 5.670 1.00 0.00 O ATOM 23 CB PRO A 2 31.790 12.050 5.230 1.00 0.00 C ATOM 24 CG PRO A 2 30.670 12.990 4.770 1.00 0.00 C ATOM 25 CD PRO A 2 30.500 12.510 3.340 1.00 0.00 C ATOM 0 HA PRO A 2 32.536 10.427 4.000 1.00 0.00 H new ATOM 0 HB2 PRO A 2 31.722 11.846 6.299 1.00 0.00 H new ATOM 0 HB3 PRO A 2 32.772 12.487 5.051 1.00 0.00 H new ATOM 0 HG2 PRO A 2 29.760 12.876 5.360 1.00 0.00 H new ATOM 0 HG3 PRO A 2 30.957 14.040 4.827 1.00 0.00 H new ATOM 0 HD2 PRO A 2 29.486 12.716 2.998 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.175 13.058 2.683 1.00 0.00 H new HETATM 33 N DAS A 3 29.930 9.270 5.510 1.00 0.00 N HETATM 34 CA DAS A 3 29.580 8.050 6.210 1.00 0.00 C HETATM 35 C DAS A 3 30.010 6.710 5.610 1.00 0.00 C HETATM 36 O DAS A 3 30.320 5.780 6.340 1.00 0.00 O HETATM 37 CB DAS A 3 29.780 8.210 7.720 1.00 0.00 C HETATM 38 CG DAS A 3 29.090 9.450 8.270 1.00 0.00 C HETATM 39 OD1 DAS A 3 28.170 10.030 7.650 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 29.220 9.650 9.490 1.00 0.00 O HETATM 0 HB3 DAS A 3 29.395 7.327 8.230 1.00 0.00 H new HETATM 0 HB2 DAS A 3 30.846 8.264 7.938 1.00 0.00 H new HETATM 0 HA DAS A 3 28.511 7.935 6.029 1.00 0.00 H new HETATM 45 N DGN A 4 30.030 6.600 4.280 1.00 0.00 N HETATM 46 CA DGN A 4 30.220 5.420 3.470 1.00 0.00 C HETATM 47 C DGN A 4 29.370 5.250 2.230 1.00 0.00 C HETATM 48 O DGN A 4 29.180 4.140 1.720 1.00 0.00 O HETATM 49 CB DGN A 4 31.710 5.160 3.230 1.00 0.00 C HETATM 50 CG DGN A 4 32.430 6.120 2.290 1.00 0.00 C HETATM 51 CD DGN A 4 33.740 6.660 2.850 1.00 0.00 C HETATM 52 OE1 DGN A 4 34.840 6.390 2.380 1.00 0.00 O HETATM 53 NE2 DGN A 4 33.710 7.420 3.940 1.00 0.00 N HETATM 0 HE22 DGN A 4 34.578 7.790 4.328 1.00 0.00 H new HETATM 0 HE21 DGN A 4 32.819 7.634 4.388 1.00 0.00 H new HETATM 0 HG3 DGN A 4 32.631 5.610 1.348 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.769 6.957 2.064 1.00 0.00 H new HETATM 0 HB3 DGN A 4 32.219 5.182 4.194 1.00 0.00 H new HETATM 0 HB2 DGN A 4 31.820 4.150 2.835 1.00 0.00 H new HETATM 0 HA DGN A 4 29.804 4.624 4.088 1.00 0.00 H new HETATM 0 H DGN A 4 29.335 7.296 4.011 1.00 0.00 H new HETATM 62 N DSN A 5 28.900 6.320 1.590 1.00 0.00 N HETATM 63 CA DSN A 5 27.910 6.320 0.530 1.00 0.00 C HETATM 64 C DSN A 5 27.000 7.530 0.610 1.00 0.00 C HETATM 65 O DSN A 5 27.350 8.420 1.380 1.00 0.00 O HETATM 66 CB DSN A 5 28.560 6.170 -0.840 1.00 0.00 C HETATM 67 OG DSN A 5 28.950 7.360 -1.500 1.00 0.00 O HETATM 0 HG DSN A 5 29.354 7.137 -2.364 1.00 0.00 H new HETATM 0 HB3 DSN A 5 29.442 5.539 -0.729 1.00 0.00 H new HETATM 0 HB2 DSN A 5 27.865 5.635 -1.488 1.00 0.00 H new HETATM 0 HA DSN A 5 27.274 5.446 0.674 1.00 0.00 H new HETATM 0 H DSN A 5 28.918 7.079 2.271 1.00 0.00 H new HETATM 73 N DGL A 6 25.910 7.590 -0.170 1.00 0.00 N HETATM 74 CA DGL A 6 24.900 8.570 0.160 1.00 0.00 C HETATM 75 C DGL A 6 25.550 9.900 -0.190 1.00 0.00 C HETATM 76 O DGL A 6 26.120 10.050 -1.260 1.00 0.00 O HETATM 77 CB DGL A 6 23.570 8.290 -0.550 1.00 0.00 C HETATM 78 CG DGL A 6 22.480 9.190 0.010 1.00 0.00 C HETATM 79 CD DGL A 6 21.290 9.110 -0.930 1.00 0.00 C HETATM 80 OE1 DGL A 6 21.410 9.760 -1.990 1.00 0.00 O HETATM 81 OE2 DGL A 6 20.330 8.370 -0.620 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 22.198 8.871 1.013 1.00 0.00 H new HETATM 0 HG2 DGL A 6 22.836 10.217 0.091 1.00 0.00 H new HETATM 0 HE2 DGL A 6 19.572 8.552 -1.213 1.00 0.00 H new HETATM 0 HB3 DGL A 6 23.678 8.460 -1.621 1.00 0.00 H new HETATM 0 HB2 DGL A 6 23.292 7.244 -0.419 1.00 0.00 H new HETATM 0 HA DGL A 6 24.605 8.554 1.209 1.00 0.00 H new ATOM 88 N PRO A 7 25.720 10.850 0.730 1.00 0.00 N ATOM 89 CA PRO A 7 26.360 12.120 0.480 1.00 0.00 C ATOM 90 C PRO A 7 27.870 11.970 0.390 1.00 0.00 C ATOM 91 O PRO A 7 28.540 12.790 -0.240 1.00 0.00 O ATOM 92 CB PRO A 7 25.900 13.040 1.600 1.00 0.00 C ATOM 93 CG PRO A 7 24.790 12.340 2.380 1.00 0.00 C ATOM 94 CD PRO A 7 25.070 10.880 2.030 1.00 0.00 C ATOM 0 HA PRO A 7 26.079 12.543 -0.484 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.734 13.279 2.260 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.538 13.983 1.190 1.00 0.00 H new ATOM 0 HG2 PRO A 7 24.856 12.528 3.452 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.797 12.658 2.061 1.00 0.00 H new ATOM 0 HD2 PRO A 7 25.707 10.422 2.786 1.00 0.00 H new ATOM 0 HD3 PRO A 7 24.142 10.308 2.006 1.00 0.00 H new TER 102 PRO A 7