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 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 168:sc= 0 USER MOD Single : A 5 DSN OG : rot 180:sc=-0.000464 USER MOD Single : A 6 DGL OE2 : rot 173:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.440 11.125 1.173 1.00 0.00 N HETATM 2 CA DHI A 1 29.866 10.902 1.027 1.00 0.00 C HETATM 3 C DHI A 1 30.472 10.279 2.282 1.00 0.00 C HETATM 4 O DHI A 1 30.527 9.057 2.400 1.00 0.00 O HETATM 5 CB DHI A 1 30.192 9.929 -0.097 1.00 0.00 C HETATM 6 CG DHI A 1 30.089 10.630 -1.426 1.00 0.00 C HETATM 7 ND1 DHI A 1 29.042 10.513 -2.332 1.00 0.00 N HETATM 8 CD2 DHI A 1 30.955 11.612 -1.840 1.00 0.00 C HETATM 9 CE1 DHI A 1 29.353 11.339 -3.341 1.00 0.00 C HETATM 10 NE2 DHI A 1 30.472 12.011 -3.071 1.00 0.00 N HETATM 0 HE2 DHI A 1 30.903 12.709 -3.677 1.00 0.00 H new HETATM 0 HE1 DHI A 1 28.771 11.446 -4.256 1.00 0.00 H new HETATM 0 HD2 DHI A 1 31.830 11.993 -1.313 1.00 0.00 H new HETATM 0 HD1 DHI A 1 28.213 9.924 -2.247 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.197 9.529 0.036 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.506 9.083 -0.068 1.00 0.00 H new HETATM 0 HA DHI A 1 30.277 11.891 0.823 1.00 0.00 H new HETATM 0 H DHI A 1 27.970 10.869 2.042 1.00 0.00 H new ATOM 19 N PRO A 2 30.916 11.047 3.284 1.00 0.00 N ATOM 20 CA PRO A 2 31.857 10.563 4.270 1.00 0.00 C ATOM 21 C PRO A 2 31.271 9.389 5.053 1.00 0.00 C ATOM 22 O PRO A 2 32.052 8.521 5.432 1.00 0.00 O ATOM 23 CB PRO A 2 31.955 11.756 5.214 1.00 0.00 C ATOM 24 CG PRO A 2 31.889 12.959 4.286 1.00 0.00 C ATOM 25 CD PRO A 2 30.719 12.468 3.433 1.00 0.00 C ATOM 0 HA PRO A 2 32.797 10.225 3.834 1.00 0.00 H new ATOM 0 HB2 PRO A 2 31.139 11.763 5.936 1.00 0.00 H new ATOM 0 HB3 PRO A 2 32.884 11.740 5.783 1.00 0.00 H new ATOM 0 HG2 PRO A 2 31.679 13.893 4.807 1.00 0.00 H new ATOM 0 HG3 PRO A 2 32.804 13.112 3.714 1.00 0.00 H new ATOM 0 HD2 PRO A 2 29.765 12.683 3.915 1.00 0.00 H new ATOM 0 HD3 PRO A 2 30.705 12.965 2.463 1.00 0.00 H new HETATM 33 N DAS A 3 29.959 9.388 5.311 1.00 0.00 N HETATM 34 CA DAS A 3 29.252 8.293 5.954 1.00 0.00 C HETATM 35 C DAS A 3 29.369 6.937 5.268 1.00 0.00 C HETATM 36 O DAS A 3 28.655 6.027 5.688 1.00 0.00 O HETATM 37 CB DAS A 3 29.484 8.265 7.455 1.00 0.00 C HETATM 38 CG DAS A 3 29.330 9.673 8.026 1.00 0.00 C HETATM 39 OD1 DAS A 3 28.256 10.249 7.771 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 30.245 10.139 8.738 1.00 0.00 O HETATM 0 HD2 DAS A 3 30.103 11.100 8.865 1.00 0.00 H new HETATM 0 HB3 DAS A 3 28.772 7.590 7.930 1.00 0.00 H new HETATM 0 HB2 DAS A 3 30.481 7.881 7.672 1.00 0.00 H new HETATM 0 HA DAS A 3 28.196 8.521 5.813 1.00 0.00 H new HETATM 45 N DGN A 4 30.127 6.711 4.198 1.00 0.00 N HETATM 46 CA DGN A 4 30.363 5.426 3.570 1.00 0.00 C HETATM 47 C DGN A 4 29.554 5.280 2.286 1.00 0.00 C HETATM 48 O DGN A 4 29.511 4.163 1.769 1.00 0.00 O HETATM 49 CB DGN A 4 31.849 5.173 3.326 1.00 0.00 C HETATM 50 CG DGN A 4 32.528 6.164 2.388 1.00 0.00 C HETATM 51 CD DGN A 4 33.974 6.255 2.845 1.00 0.00 C HETATM 52 OE1 DGN A 4 34.930 5.800 2.215 1.00 0.00 O HETATM 53 NE2 DGN A 4 34.237 7.007 3.920 1.00 0.00 N HETATM 0 HE22 DGN A 4 35.195 7.094 4.259 1.00 0.00 H new HETATM 0 HE21 DGN A 4 33.480 7.493 4.400 1.00 0.00 H new HETATM 0 HG3 DGN A 4 32.467 5.826 1.354 1.00 0.00 H new HETATM 0 HG2 DGN A 4 32.043 7.139 2.434 1.00 0.00 H new HETATM 0 HB3 DGN A 4 32.367 5.191 4.285 1.00 0.00 H new HETATM 0 HB2 DGN A 4 31.969 4.169 2.918 1.00 0.00 H new HETATM 0 HA DGN A 4 30.020 4.661 4.266 1.00 0.00 H new HETATM 62 N DSN A 5 28.914 6.280 1.673 1.00 0.00 N HETATM 63 CA DSN A 5 27.918 6.174 0.625 1.00 0.00 C HETATM 64 C DSN A 5 27.065 7.431 0.634 1.00 0.00 C HETATM 65 O DSN A 5 27.288 8.356 1.405 1.00 0.00 O HETATM 66 CB DSN A 5 28.503 5.855 -0.752 1.00 0.00 C HETATM 67 OG DSN A 5 28.817 7.041 -1.451 1.00 0.00 O HETATM 0 HG DSN A 5 29.191 6.815 -2.328 1.00 0.00 H new HETATM 0 HB3 DSN A 5 29.400 5.246 -0.639 1.00 0.00 H new HETATM 0 HB2 DSN A 5 27.789 5.266 -1.328 1.00 0.00 H new HETATM 0 HA DSN A 5 27.285 5.312 0.838 1.00 0.00 H new HETATM 0 H DSN A 5 28.946 7.111 2.264 1.00 0.00 H new HETATM 73 N DGL A 6 25.981 7.514 -0.147 1.00 0.00 N HETATM 74 CA DGL A 6 25.007 8.574 -0.029 1.00 0.00 C HETATM 75 C DGL A 6 25.662 9.956 -0.101 1.00 0.00 C HETATM 76 O DGL A 6 26.262 10.173 -1.147 1.00 0.00 O HETATM 77 CB DGL A 6 23.935 8.401 -1.097 1.00 0.00 C HETATM 78 CG DGL A 6 22.705 7.620 -0.640 1.00 0.00 C HETATM 79 CD DGL A 6 21.688 7.719 -1.778 1.00 0.00 C HETATM 80 OE1 DGL A 6 21.603 6.765 -2.579 1.00 0.00 O HETATM 81 OE2 DGL A 6 20.887 8.683 -1.784 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 22.959 6.580 -0.434 1.00 0.00 H new HETATM 0 HG2 DGL A 6 22.299 8.037 0.282 1.00 0.00 H new HETATM 0 HE2 DGL A 6 20.381 8.683 -2.623 1.00 0.00 H new HETATM 0 HB3 DGL A 6 23.618 9.386 -1.438 1.00 0.00 H new HETATM 0 HB2 DGL A 6 24.374 7.893 -1.955 1.00 0.00 H new HETATM 0 HA DGL A 6 24.536 8.509 0.952 1.00 0.00 H new ATOM 88 N PRO A 7 25.593 10.865 0.868 1.00 0.00 N ATOM 89 CA PRO A 7 26.246 12.158 0.794 1.00 0.00 C ATOM 90 C PRO A 7 27.752 12.126 0.632 1.00 0.00 C ATOM 91 O PRO A 7 28.345 13.072 0.116 1.00 0.00 O ATOM 92 CB PRO A 7 25.902 12.740 2.162 1.00 0.00 C ATOM 93 CG PRO A 7 24.566 12.195 2.643 1.00 0.00 C ATOM 94 CD PRO A 7 24.606 10.848 1.923 1.00 0.00 C ATOM 0 HA PRO A 7 25.914 12.713 -0.084 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.684 12.490 2.879 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.859 13.828 2.103 1.00 0.00 H new ATOM 0 HG2 PRO A 7 24.514 12.095 3.727 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.721 12.813 2.339 1.00 0.00 H new ATOM 0 HD2 PRO A 7 24.840 10.056 2.634 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.624 10.623 1.506 1.00 0.00 H new TER 102 PRO A 7