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 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 H : A 6 DGL N : A 5 DSN C :(H bumps) USER MOD Single : A 3 DAS OD2 : rot 176:sc= 0 USER MOD Single : A 5 DSN OG : rot 180:sc= 0.603 USER MOD Single : A 6 DGL OE2 : rot 177:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.178 11.092 1.537 1.00 0.00 N HETATM 2 CA DHI A 1 29.581 11.432 1.409 1.00 0.00 C HETATM 3 C DHI A 1 30.430 10.467 2.219 1.00 0.00 C HETATM 4 O DHI A 1 30.075 9.293 2.283 1.00 0.00 O HETATM 5 CB DHI A 1 29.973 11.515 -0.068 1.00 0.00 C HETATM 6 CG DHI A 1 29.370 12.706 -0.761 1.00 0.00 C HETATM 7 ND1 DHI A 1 28.045 12.862 -1.139 1.00 0.00 N HETATM 8 CD2 DHI A 1 30.042 13.779 -1.271 1.00 0.00 C HETATM 9 CE1 DHI A 1 27.939 13.902 -1.975 1.00 0.00 C HETATM 10 NE2 DHI A 1 29.110 14.554 -1.950 1.00 0.00 N HETATM 0 HE2 DHI A 1 29.288 15.470 -2.362 1.00 0.00 H new HETATM 0 HE1 DHI A 1 27.063 14.169 -2.566 1.00 0.00 H new HETATM 0 HD2 DHI A 1 31.107 13.988 -1.166 1.00 0.00 H new HETATM 0 HD1 DHI A 1 27.271 12.275 -0.828 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.059 11.563 -0.150 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.655 10.604 -0.576 1.00 0.00 H new HETATM 0 HA DHI A 1 29.767 12.422 1.826 1.00 0.00 H new ATOM 19 N PRO A 2 31.499 10.931 2.871 1.00 0.00 N ATOM 20 CA PRO A 2 32.381 10.059 3.624 1.00 0.00 C ATOM 21 C PRO A 2 31.756 9.274 4.772 1.00 0.00 C ATOM 22 O PRO A 2 32.428 8.385 5.291 1.00 0.00 O ATOM 23 CB PRO A 2 33.499 10.973 4.105 1.00 0.00 C ATOM 24 CG PRO A 2 33.658 11.862 2.876 1.00 0.00 C ATOM 25 CD PRO A 2 32.198 12.160 2.540 1.00 0.00 C ATOM 0 HA PRO A 2 32.715 9.249 2.975 1.00 0.00 H new ATOM 0 HB2 PRO A 2 33.222 11.538 4.995 1.00 0.00 H new ATOM 0 HB3 PRO A 2 34.411 10.426 4.345 1.00 0.00 H new ATOM 0 HG2 PRO A 2 34.224 12.768 3.093 1.00 0.00 H new ATOM 0 HG3 PRO A 2 34.173 11.352 2.062 1.00 0.00 H new ATOM 0 HD2 PRO A 2 31.820 13.002 3.120 1.00 0.00 H new ATOM 0 HD3 PRO A 2 32.076 12.417 1.488 1.00 0.00 H new HETATM 33 N DAS A 3 30.538 9.597 5.205 1.00 0.00 N HETATM 34 CA DAS A 3 29.600 8.820 5.999 1.00 0.00 C HETATM 35 C DAS A 3 29.336 7.375 5.608 1.00 0.00 C HETATM 36 O DAS A 3 29.021 6.614 6.531 1.00 0.00 O HETATM 37 CB DAS A 3 29.771 9.066 7.492 1.00 0.00 C HETATM 38 CG DAS A 3 30.074 10.472 7.994 1.00 0.00 C HETATM 39 OD1 DAS A 3 29.362 11.417 7.578 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 31.035 10.776 8.743 1.00 0.00 O HETATM 0 HD2 DAS A 3 31.055 11.747 8.871 1.00 0.00 H new HETATM 0 HB3 DAS A 3 28.857 8.734 7.984 1.00 0.00 H new HETATM 0 HB2 DAS A 3 30.574 8.416 7.840 1.00 0.00 H new HETATM 0 HA DAS A 3 28.637 9.240 5.707 1.00 0.00 H new HETATM 45 N DGN A 4 29.700 6.894 4.422 1.00 0.00 N HETATM 46 CA DGN A 4 29.552 5.512 4.001 1.00 0.00 C HETATM 47 C DGN A 4 28.789 5.265 2.705 1.00 0.00 C HETATM 48 O DGN A 4 28.218 4.196 2.538 1.00 0.00 O HETATM 49 CB DGN A 4 30.911 4.824 4.054 1.00 0.00 C HETATM 50 CG DGN A 4 31.734 4.792 2.774 1.00 0.00 C HETATM 51 CD DGN A 4 32.240 6.120 2.209 1.00 0.00 C HETATM 52 OE1 DGN A 4 33.119 6.654 2.874 1.00 0.00 O HETATM 53 NE2 DGN A 4 31.571 6.727 1.229 1.00 0.00 N HETATM 0 HE22 DGN A 4 31.909 7.613 0.853 1.00 0.00 H new HETATM 0 HE21 DGN A 4 30.721 6.306 0.855 1.00 0.00 H new HETATM 0 HG3 DGN A 4 32.600 4.153 2.950 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.133 4.309 2.003 1.00 0.00 H new HETATM 0 HB3 DGN A 4 31.506 5.315 4.824 1.00 0.00 H new HETATM 0 HB2 DGN A 4 30.755 3.795 4.379 1.00 0.00 H new HETATM 0 HA DGN A 4 28.877 5.049 4.721 1.00 0.00 H new HETATM 62 N DSN A 5 28.745 6.225 1.774 1.00 0.00 N HETATM 63 CA DSN A 5 27.950 6.205 0.562 1.00 0.00 C HETATM 64 C DSN A 5 27.595 7.541 -0.072 1.00 0.00 C HETATM 65 O DSN A 5 28.359 8.494 -0.174 1.00 0.00 O HETATM 66 CB DSN A 5 28.582 5.432 -0.595 1.00 0.00 C HETATM 67 OG DSN A 5 29.918 5.802 -0.847 1.00 0.00 O HETATM 0 HG DSN A 5 30.268 5.274 -1.595 1.00 0.00 H new HETATM 0 HB3 DSN A 5 28.543 4.365 -0.375 1.00 0.00 H new HETATM 0 HB2 DSN A 5 27.991 5.593 -1.497 1.00 0.00 H new HETATM 0 HA DSN A 5 27.059 5.732 0.975 1.00 0.00 H new HETATM 0 H DSN A 5 29.046 7.115 2.172 1.00 0.00 H new HETATM 73 N DGL A 6 26.349 7.567 -0.564 1.00 0.00 N HETATM 74 CA DGL A 6 25.681 8.734 -1.109 1.00 0.00 C HETATM 75 C DGL A 6 25.761 10.049 -0.353 1.00 0.00 C HETATM 76 O DGL A 6 26.052 11.082 -0.945 1.00 0.00 O HETATM 77 CB DGL A 6 26.078 8.905 -2.577 1.00 0.00 C HETATM 78 CG DGL A 6 26.002 7.702 -3.500 1.00 0.00 C HETATM 79 CD DGL A 6 26.834 7.847 -4.776 1.00 0.00 C HETATM 80 OE1 DGL A 6 26.689 8.859 -5.496 1.00 0.00 O HETATM 81 OE2 DGL A 6 27.790 7.046 -4.917 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 26.338 6.818 -2.957 1.00 0.00 H new HETATM 0 HG2 DGL A 6 24.961 7.532 -3.774 1.00 0.00 H new HETATM 0 HE2 DGL A 6 28.221 7.201 -5.783 1.00 0.00 H new HETATM 0 HB3 DGL A 6 25.447 9.686 -3.001 1.00 0.00 H new HETATM 0 HB2 DGL A 6 27.103 9.275 -2.601 1.00 0.00 H new HETATM 0 HA DGL A 6 24.624 8.497 -0.991 1.00 0.00 H new HETATM 0 H2 DGL A 6 26.305 6.676 -1.059 1.00 0.00 H new ATOM 88 N PRO A 7 25.570 10.105 0.963 1.00 0.00 N ATOM 89 CA PRO A 7 25.764 11.328 1.724 1.00 0.00 C ATOM 90 C PRO A 7 27.163 11.929 1.793 1.00 0.00 C ATOM 91 O PRO A 7 27.297 13.137 1.949 1.00 0.00 O ATOM 92 CB PRO A 7 25.176 11.058 3.107 1.00 0.00 C ATOM 93 CG PRO A 7 24.210 9.907 2.904 1.00 0.00 C ATOM 94 CD PRO A 7 24.920 9.118 1.814 1.00 0.00 C ATOM 0 HA PRO A 7 25.255 12.123 1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 7 25.955 10.798 3.823 1.00 0.00 H new ATOM 0 HB3 PRO A 7 24.665 11.938 3.497 1.00 0.00 H new ATOM 0 HG2 PRO A 7 24.071 9.321 3.812 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.223 10.248 2.590 1.00 0.00 H new ATOM 0 HD2 PRO A 7 25.650 8.431 2.242 1.00 0.00 H new ATOM 0 HD3 PRO A 7 24.212 8.517 1.244 1.00 0.00 H new TER 102 PRO A 7