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 177:sc= 0 USER MOD Single : A 5 DSN OG : rot 180:sc= 0.358 USER MOD Single : A 6 DGL OE2 : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.464 11.020 1.144 1.00 0.00 N HETATM 2 CA DHI A 1 29.856 11.421 1.155 1.00 0.00 C HETATM 3 C DHI A 1 30.697 10.592 2.112 1.00 0.00 C HETATM 4 O DHI A 1 30.527 9.373 2.068 1.00 0.00 O HETATM 5 CB DHI A 1 30.513 11.422 -0.223 1.00 0.00 C HETATM 6 CG DHI A 1 29.682 12.285 -1.127 1.00 0.00 C HETATM 7 ND1 DHI A 1 29.694 13.660 -1.205 1.00 0.00 N HETATM 8 CD2 DHI A 1 28.746 11.819 -2.021 1.00 0.00 C HETATM 9 CE1 DHI A 1 28.833 14.064 -2.156 1.00 0.00 C HETATM 10 NE2 DHI A 1 28.284 12.948 -2.669 1.00 0.00 N HETATM 0 HE2 DHI A 1 27.613 12.937 -3.437 1.00 0.00 H new HETATM 0 HE1 DHI A 1 28.622 15.092 -2.452 1.00 0.00 H new HETATM 0 HD2 DHI A 1 28.437 10.786 -2.182 1.00 0.00 H new HETATM 0 HD1 DHI A 1 30.268 14.277 -0.630 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.532 11.805 -0.160 1.00 0.00 H new HETATM 0 HB2 DHI A 1 30.577 10.407 -0.616 1.00 0.00 H new HETATM 0 HA DHI A 1 29.827 12.452 1.507 1.00 0.00 H new ATOM 19 N PRO A 2 31.567 11.128 2.960 1.00 0.00 N ATOM 20 CA PRO A 2 32.306 10.335 3.935 1.00 0.00 C ATOM 21 C PRO A 2 31.546 9.390 4.853 1.00 0.00 C ATOM 22 O PRO A 2 32.116 8.412 5.325 1.00 0.00 O ATOM 23 CB PRO A 2 33.072 11.330 4.796 1.00 0.00 C ATOM 24 CG PRO A 2 33.446 12.353 3.727 1.00 0.00 C ATOM 25 CD PRO A 2 32.131 12.459 2.954 1.00 0.00 C ATOM 0 HA PRO A 2 32.906 9.648 3.338 1.00 0.00 H new ATOM 0 HB2 PRO A 2 32.458 11.758 5.589 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.945 10.885 5.274 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.750 13.307 4.157 1.00 0.00 H new ATOM 0 HG3 PRO A 2 34.268 12.011 3.098 1.00 0.00 H new ATOM 0 HD2 PRO A 2 31.456 13.173 3.426 1.00 0.00 H new ATOM 0 HD3 PRO A 2 32.302 12.807 1.935 1.00 0.00 H new HETATM 33 N DAS A 3 30.233 9.594 5.041 1.00 0.00 N HETATM 34 CA DAS A 3 29.256 8.734 5.680 1.00 0.00 C HETATM 35 C DAS A 3 29.221 7.252 5.319 1.00 0.00 C HETATM 36 O DAS A 3 28.434 6.475 5.855 1.00 0.00 O HETATM 37 CB DAS A 3 29.228 8.931 7.192 1.00 0.00 C HETATM 38 CG DAS A 3 29.157 10.356 7.720 1.00 0.00 C HETATM 39 OD1 DAS A 3 27.979 10.759 7.894 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 30.223 10.987 7.874 1.00 0.00 O HETATM 0 HD2 DAS A 3 30.023 11.901 8.166 1.00 0.00 H new HETATM 0 HB3 DAS A 3 28.370 8.385 7.585 1.00 0.00 H new HETATM 0 HB2 DAS A 3 30.121 8.464 7.607 1.00 0.00 H new HETATM 0 HA DAS A 3 28.335 9.097 5.223 1.00 0.00 H new HETATM 45 N DGN A 4 29.976 6.838 4.303 1.00 0.00 N HETATM 46 CA DGN A 4 29.920 5.460 3.828 1.00 0.00 C HETATM 47 C DGN A 4 28.876 5.300 2.734 1.00 0.00 C HETATM 48 O DGN A 4 28.289 4.220 2.642 1.00 0.00 O HETATM 49 CB DGN A 4 31.304 4.994 3.373 1.00 0.00 C HETATM 50 CG DGN A 4 31.866 5.176 1.963 1.00 0.00 C HETATM 51 CD DGN A 4 32.027 6.629 1.542 1.00 0.00 C HETATM 52 OE1 DGN A 4 32.721 7.401 2.202 1.00 0.00 O HETATM 53 NE2 DGN A 4 31.424 7.138 0.462 1.00 0.00 N HETATM 0 HE22 DGN A 4 31.560 8.119 0.217 1.00 0.00 H new HETATM 0 HE21 DGN A 4 30.828 6.546 -0.116 1.00 0.00 H new HETATM 0 HG3 DGN A 4 32.836 4.682 1.903 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.208 4.674 1.254 1.00 0.00 H new HETATM 0 HB3 DGN A 4 32.017 5.471 4.045 1.00 0.00 H new HETATM 0 HB2 DGN A 4 31.342 3.924 3.576 1.00 0.00 H new HETATM 0 HA DGN A 4 29.613 4.820 4.655 1.00 0.00 H new HETATM 62 N DSN A 5 28.696 6.295 1.870 1.00 0.00 N HETATM 63 CA DSN A 5 27.754 6.147 0.772 1.00 0.00 C HETATM 64 C DSN A 5 27.338 7.431 0.058 1.00 0.00 C HETATM 65 O DSN A 5 28.137 8.360 -0.003 1.00 0.00 O HETATM 66 CB DSN A 5 28.205 5.078 -0.221 1.00 0.00 C HETATM 67 OG DSN A 5 29.311 5.458 -0.990 1.00 0.00 O HETATM 0 HG DSN A 5 29.549 4.731 -1.602 1.00 0.00 H new HETATM 0 HB3 DSN A 5 28.449 4.167 0.325 1.00 0.00 H new HETATM 0 HB2 DSN A 5 27.375 4.839 -0.886 1.00 0.00 H new HETATM 0 HA DSN A 5 26.840 5.816 1.266 1.00 0.00 H new HETATM 0 H DSN A 5 29.041 7.220 2.125 1.00 0.00 H new HETATM 73 N DGL A 6 26.067 7.530 -0.346 1.00 0.00 N HETATM 74 CA DGL A 6 25.367 8.671 -0.909 1.00 0.00 C HETATM 75 C DGL A 6 25.491 10.039 -0.268 1.00 0.00 C HETATM 76 O DGL A 6 25.508 11.079 -0.929 1.00 0.00 O HETATM 77 CB DGL A 6 25.583 8.774 -2.416 1.00 0.00 C HETATM 78 CG DGL A 6 24.862 7.572 -2.999 1.00 0.00 C HETATM 79 CD DGL A 6 24.916 7.745 -4.519 1.00 0.00 C HETATM 80 OE1 DGL A 6 26.014 7.641 -5.109 1.00 0.00 O HETATM 81 OE2 DGL A 6 23.816 8.001 -5.053 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 25.343 6.643 -2.695 1.00 0.00 H new HETATM 0 HG2 DGL A 6 23.831 7.527 -2.648 1.00 0.00 H new HETATM 0 HE2 DGL A 6 23.939 8.112 -6.019 1.00 0.00 H new HETATM 0 HB3 DGL A 6 25.178 9.706 -2.810 1.00 0.00 H new HETATM 0 HB2 DGL A 6 26.644 8.757 -2.665 1.00 0.00 H new HETATM 0 HA DGL A 6 24.342 8.403 -0.652 1.00 0.00 H new ATOM 88 N PRO A 7 25.679 10.104 1.055 1.00 0.00 N ATOM 89 CA PRO A 7 26.050 11.323 1.749 1.00 0.00 C ATOM 90 C PRO A 7 27.489 11.798 1.607 1.00 0.00 C ATOM 91 O PRO A 7 27.708 12.962 1.952 1.00 0.00 O ATOM 92 CB PRO A 7 25.604 11.004 3.183 1.00 0.00 C ATOM 93 CG PRO A 7 24.577 9.898 3.025 1.00 0.00 C ATOM 94 CD PRO A 7 25.267 9.060 1.954 1.00 0.00 C ATOM 0 HA PRO A 7 25.573 12.202 1.316 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.444 10.680 3.797 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.173 11.879 3.669 1.00 0.00 H new ATOM 0 HG2 PRO A 7 24.414 9.344 3.949 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.606 10.272 2.702 1.00 0.00 H new ATOM 0 HD2 PRO A 7 26.109 8.491 2.347 1.00 0.00 H new ATOM 0 HD3 PRO A 7 24.592 8.346 1.483 1.00 0.00 H new TER 102 PRO A 7