USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=1 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 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 5 DSN OG : rot 13:sc= 0.0983 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.155 11.029 1.424 1.00 0.00 N HETATM 2 CA DHI A 1 29.588 11.219 1.320 1.00 0.00 C HETATM 3 C DHI A 1 30.330 10.275 2.246 1.00 0.00 C HETATM 4 O DHI A 1 29.798 9.185 2.429 1.00 0.00 O HETATM 5 CB DHI A 1 29.989 11.014 -0.141 1.00 0.00 C HETATM 6 CG DHI A 1 29.787 12.237 -1.005 1.00 0.00 C HETATM 7 ND1 DHI A 1 28.611 12.561 -1.657 1.00 0.00 N HETATM 8 CD2 DHI A 1 30.821 12.956 -1.527 1.00 0.00 C HETATM 9 CE1 DHI A 1 28.915 13.475 -2.593 1.00 0.00 C HETATM 10 NE2 DHI A 1 30.210 13.789 -2.436 1.00 0.00 N HETATM 0 HE2 DHI A 1 30.681 14.548 -2.928 1.00 0.00 H new HETATM 0 HE1 DHI A 1 28.236 13.885 -3.341 1.00 0.00 H new HETATM 0 HD2 DHI A 1 31.881 12.887 -1.282 1.00 0.00 H new HETATM 0 HD1 DHI A 1 27.686 12.178 -1.463 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.038 10.720 -0.183 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.410 10.188 -0.555 1.00 0.00 H new HETATM 0 HA DHI A 1 29.858 12.228 1.631 1.00 0.00 H new HETATM 0 H DHI A 1 27.778 10.329 2.063 1.00 0.00 H new ATOM 19 N PRO A 2 31.468 10.627 2.864 1.00 0.00 N ATOM 20 CA PRO A 2 32.257 9.818 3.763 1.00 0.00 C ATOM 21 C PRO A 2 31.584 9.111 4.930 1.00 0.00 C ATOM 22 O PRO A 2 32.244 8.224 5.462 1.00 0.00 O ATOM 23 CB PRO A 2 33.213 10.816 4.415 1.00 0.00 C ATOM 24 CG PRO A 2 33.494 11.893 3.377 1.00 0.00 C ATOM 25 CD PRO A 2 32.113 11.912 2.726 1.00 0.00 C ATOM 0 HA PRO A 2 32.649 9.009 3.146 1.00 0.00 H new ATOM 0 HB2 PRO A 2 32.769 11.249 5.311 1.00 0.00 H new ATOM 0 HB3 PRO A 2 34.136 10.324 4.722 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.771 12.850 3.819 1.00 0.00 H new ATOM 0 HG3 PRO A 2 34.289 11.620 2.683 1.00 0.00 H new ATOM 0 HD2 PRO A 2 31.498 12.685 3.187 1.00 0.00 H new ATOM 0 HD3 PRO A 2 32.206 12.167 1.670 1.00 0.00 H new HETATM 33 N DAS A 3 30.337 9.380 5.312 1.00 0.00 N HETATM 34 CA DAS A 3 29.600 8.587 6.274 1.00 0.00 C HETATM 35 C DAS A 3 29.528 7.123 5.838 1.00 0.00 C HETATM 36 O DAS A 3 29.290 6.269 6.680 1.00 0.00 O HETATM 37 CB DAS A 3 30.067 8.780 7.711 1.00 0.00 C HETATM 38 CG DAS A 3 30.113 10.241 8.134 1.00 0.00 C HETATM 39 OD1 DAS A 3 31.038 10.705 8.844 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 29.154 10.974 7.829 1.00 0.00 O HETATM 0 HB3 DAS A 3 29.400 8.236 8.379 1.00 0.00 H new HETATM 0 HB2 DAS A 3 31.059 8.344 7.826 1.00 0.00 H new HETATM 0 HA DAS A 3 28.577 8.964 6.282 1.00 0.00 H new HETATM 45 N DGN A 4 29.663 6.972 4.514 1.00 0.00 N HETATM 46 CA DGN A 4 29.835 5.657 3.937 1.00 0.00 C HETATM 47 C DGN A 4 29.211 5.445 2.570 1.00 0.00 C HETATM 48 O DGN A 4 29.209 4.298 2.114 1.00 0.00 O HETATM 49 CB DGN A 4 31.334 5.401 3.894 1.00 0.00 C HETATM 50 CG DGN A 4 32.080 6.196 2.814 1.00 0.00 C HETATM 51 CD DGN A 4 33.593 6.102 2.938 1.00 0.00 C HETATM 52 OE1 DGN A 4 34.334 5.620 2.090 1.00 0.00 O HETATM 53 NE2 DGN A 4 34.149 6.751 3.973 1.00 0.00 N HETATM 0 HE22 DGN A 4 35.160 6.724 4.108 1.00 0.00 H new HETATM 0 HE21 DGN A 4 33.561 7.271 4.624 1.00 0.00 H new HETATM 0 HG3 DGN A 4 31.779 5.832 1.831 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.782 7.243 2.871 1.00 0.00 H new HETATM 0 HB3 DGN A 4 31.760 5.644 4.867 1.00 0.00 H new HETATM 0 HB2 DGN A 4 31.504 4.337 3.728 1.00 0.00 H new HETATM 0 HA DGN A 4 29.297 4.946 4.564 1.00 0.00 H new HETATM 0 H DGN A 4 29.147 7.689 4.004 1.00 0.00 H new HETATM 62 N DSN A 5 28.796 6.500 1.855 1.00 0.00 N HETATM 63 CA DSN A 5 28.195 6.458 0.544 1.00 0.00 C HETATM 64 C DSN A 5 27.134 7.546 0.495 1.00 0.00 C HETATM 65 O DSN A 5 27.115 8.399 1.374 1.00 0.00 O HETATM 66 CB DSN A 5 29.301 6.692 -0.478 1.00 0.00 C HETATM 67 OG DSN A 5 30.138 7.824 -0.390 1.00 0.00 O HETATM 0 HG DSN A 5 30.016 8.254 0.482 1.00 0.00 H new HETATM 0 HB3 DSN A 5 29.947 5.814 -0.458 1.00 0.00 H new HETATM 0 HB2 DSN A 5 28.829 6.718 -1.460 1.00 0.00 H new HETATM 0 HA DSN A 5 27.721 5.501 0.325 1.00 0.00 H new HETATM 0 H DSN A 5 28.478 7.185 2.540 1.00 0.00 H new HETATM 73 N DGL A 6 26.262 7.554 -0.525 1.00 0.00 N HETATM 74 CA DGL A 6 25.218 8.526 -0.768 1.00 0.00 C HETATM 75 C DGL A 6 25.609 9.964 -0.453 1.00 0.00 C HETATM 76 O DGL A 6 26.240 10.626 -1.278 1.00 0.00 O HETATM 77 CB DGL A 6 24.521 8.387 -2.118 1.00 0.00 C HETATM 78 CG DGL A 6 23.122 8.948 -2.343 1.00 0.00 C HETATM 79 CD DGL A 6 22.011 8.343 -1.495 1.00 0.00 C HETATM 80 OE1 DGL A 6 21.139 9.114 -1.033 1.00 0.00 O HETATM 81 OE2 DGL A 6 21.951 7.112 -1.308 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 23.149 10.022 -2.157 1.00 0.00 H new HETATM 0 HG2 DGL A 6 22.864 8.813 -3.393 1.00 0.00 H new HETATM 0 HB3 DGL A 6 25.172 8.846 -2.862 1.00 0.00 H new HETATM 0 HB2 DGL A 6 24.478 7.322 -2.346 1.00 0.00 H new HETATM 0 HA DGL A 6 24.462 8.263 -0.028 1.00 0.00 H new HETATM 0 H2 DGL A 6 26.091 6.565 -0.708 1.00 0.00 H new ATOM 88 N PRO A 7 25.316 10.535 0.724 1.00 0.00 N ATOM 89 CA PRO A 7 25.817 11.825 1.139 1.00 0.00 C ATOM 90 C PRO A 7 27.310 12.065 1.285 1.00 0.00 C ATOM 91 O PRO A 7 27.777 13.202 1.288 1.00 0.00 O ATOM 92 CB PRO A 7 25.057 12.179 2.406 1.00 0.00 C ATOM 93 CG PRO A 7 23.871 11.209 2.392 1.00 0.00 C ATOM 94 CD PRO A 7 24.396 9.963 1.686 1.00 0.00 C ATOM 0 HA PRO A 7 25.638 12.487 0.292 1.00 0.00 H new ATOM 0 HB2 PRO A 7 25.674 12.046 3.295 1.00 0.00 H new ATOM 0 HB3 PRO A 7 24.727 13.218 2.399 1.00 0.00 H new ATOM 0 HG2 PRO A 7 23.536 10.979 3.403 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.018 11.634 1.863 1.00 0.00 H new ATOM 0 HD2 PRO A 7 24.896 9.282 2.375 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.598 9.399 1.203 1.00 0.00 H new TER 102 PRO A 7