USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, 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 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 178:sc= 0 USER MOD Single : A 5 DSN OG : rot 180:sc= -0.11 USER MOD Single : A 6 DGL OE2 : rot 174:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.362 11.136 1.147 1.00 0.00 N HETATM 2 CA DHI A 1 29.798 11.109 1.051 1.00 0.00 C HETATM 3 C DHI A 1 30.378 10.293 2.198 1.00 0.00 C HETATM 4 O DHI A 1 30.157 9.084 2.263 1.00 0.00 O HETATM 5 CB DHI A 1 30.120 10.592 -0.345 1.00 0.00 C HETATM 6 CG DHI A 1 30.272 11.750 -1.305 1.00 0.00 C HETATM 7 ND1 DHI A 1 31.456 12.439 -1.511 1.00 0.00 N HETATM 8 CD2 DHI A 1 29.285 12.371 -2.022 1.00 0.00 C HETATM 9 CE1 DHI A 1 31.240 13.364 -2.455 1.00 0.00 C HETATM 10 NE2 DHI A 1 29.931 13.358 -2.748 1.00 0.00 N HETATM 0 HE2 DHI A 1 29.477 13.988 -3.409 1.00 0.00 H new HETATM 0 HE1 DHI A 1 31.995 14.008 -2.906 1.00 0.00 H new HETATM 0 HD2 DHI A 1 28.220 12.139 -2.022 1.00 0.00 H new HETATM 0 HD1 DHI A 1 32.338 12.271 -1.028 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.039 10.006 -0.321 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.327 9.927 -0.687 1.00 0.00 H new HETATM 0 HA DHI A 1 30.262 12.089 1.161 1.00 0.00 H new HETATM 0 H DHI A 1 27.893 10.648 1.910 1.00 0.00 H new ATOM 19 N PRO A 2 31.083 10.910 3.145 1.00 0.00 N ATOM 20 CA PRO A 2 31.979 10.336 4.138 1.00 0.00 C ATOM 21 C PRO A 2 31.488 9.262 5.101 1.00 0.00 C ATOM 22 O PRO A 2 32.280 8.509 5.646 1.00 0.00 O ATOM 23 CB PRO A 2 32.524 11.476 4.992 1.00 0.00 C ATOM 24 CG PRO A 2 31.343 12.433 4.956 1.00 0.00 C ATOM 25 CD PRO A 2 30.837 12.283 3.526 1.00 0.00 C ATOM 0 HA PRO A 2 32.692 9.799 3.512 1.00 0.00 H new ATOM 0 HB2 PRO A 2 32.768 11.156 6.005 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.428 11.916 4.570 1.00 0.00 H new ATOM 0 HG2 PRO A 2 30.580 12.163 5.686 1.00 0.00 H new ATOM 0 HG3 PRO A 2 31.645 13.458 5.174 1.00 0.00 H new ATOM 0 HD2 PRO A 2 29.775 12.518 3.464 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.355 12.970 2.857 1.00 0.00 H new HETATM 33 N DAS A 3 30.168 9.325 5.313 1.00 0.00 N HETATM 34 CA DAS A 3 29.361 8.366 6.050 1.00 0.00 C HETATM 35 C DAS A 3 29.628 6.930 5.621 1.00 0.00 C HETATM 36 O DAS A 3 29.471 5.986 6.393 1.00 0.00 O HETATM 37 CB DAS A 3 29.577 8.610 7.536 1.00 0.00 C HETATM 38 CG DAS A 3 28.985 9.941 7.998 1.00 0.00 C HETATM 39 OD1 DAS A 3 27.755 10.114 7.867 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 29.772 10.807 8.445 1.00 0.00 O HETATM 0 HD2 DAS A 3 29.272 11.620 8.666 1.00 0.00 H new HETATM 0 HB3 DAS A 3 29.125 7.797 8.105 1.00 0.00 H new HETATM 0 HB2 DAS A 3 30.645 8.595 7.753 1.00 0.00 H new HETATM 0 HA DAS A 3 28.306 8.515 5.822 1.00 0.00 H new HETATM 45 N DGN A 4 29.832 6.657 4.335 1.00 0.00 N HETATM 46 CA DGN A 4 30.132 5.384 3.718 1.00 0.00 C HETATM 47 C DGN A 4 29.482 5.197 2.349 1.00 0.00 C HETATM 48 O DGN A 4 29.530 4.069 1.869 1.00 0.00 O HETATM 49 CB DGN A 4 31.649 5.187 3.722 1.00 0.00 C HETATM 50 CG DGN A 4 32.454 6.019 2.728 1.00 0.00 C HETATM 51 CD DGN A 4 33.915 6.027 3.163 1.00 0.00 C HETATM 52 OE1 DGN A 4 34.720 5.201 2.763 1.00 0.00 O HETATM 53 NE2 DGN A 4 34.235 6.882 4.146 1.00 0.00 N HETATM 0 HE22 DGN A 4 35.196 6.936 4.482 1.00 0.00 H new HETATM 0 HE21 DGN A 4 33.517 7.479 4.557 1.00 0.00 H new HETATM 0 HG3 DGN A 4 32.361 5.602 1.725 1.00 0.00 H new HETATM 0 HG2 DGN A 4 32.067 7.037 2.687 1.00 0.00 H new HETATM 0 HB3 DGN A 4 32.017 5.406 4.724 1.00 0.00 H new HETATM 0 HB2 DGN A 4 31.855 4.134 3.529 1.00 0.00 H new HETATM 0 HA DGN A 4 29.678 4.588 4.309 1.00 0.00 H new HETATM 0 H DGN A 4 29.235 7.329 3.853 1.00 0.00 H new HETATM 62 N DSN A 5 28.901 6.243 1.761 1.00 0.00 N HETATM 63 CA DSN A 5 28.079 6.273 0.567 1.00 0.00 C HETATM 64 C DSN A 5 27.119 7.457 0.666 1.00 0.00 C HETATM 65 O DSN A 5 27.197 8.232 1.617 1.00 0.00 O HETATM 66 CB DSN A 5 28.940 6.250 -0.687 1.00 0.00 C HETATM 67 OG DSN A 5 28.125 6.270 -1.837 1.00 0.00 O HETATM 0 HG DSN A 5 28.689 6.257 -2.638 1.00 0.00 H new HETATM 0 HB3 DSN A 5 29.611 7.109 -0.692 1.00 0.00 H new HETATM 0 HB2 DSN A 5 29.566 5.357 -0.691 1.00 0.00 H new HETATM 0 HA DSN A 5 27.466 5.375 0.489 1.00 0.00 H new HETATM 0 H DSN A 5 28.773 6.949 2.486 1.00 0.00 H new HETATM 73 N DGL A 6 26.176 7.591 -0.260 1.00 0.00 N HETATM 74 CA DGL A 6 25.078 8.533 -0.148 1.00 0.00 C HETATM 75 C DGL A 6 25.651 9.931 -0.318 1.00 0.00 C HETATM 76 O DGL A 6 26.367 10.238 -1.266 1.00 0.00 O HETATM 77 CB DGL A 6 24.048 8.176 -1.231 1.00 0.00 C HETATM 78 CG DGL A 6 23.340 6.826 -1.123 1.00 0.00 C HETATM 79 CD DGL A 6 22.076 6.739 -1.968 1.00 0.00 C HETATM 80 OE1 DGL A 6 22.163 7.033 -3.178 1.00 0.00 O HETATM 81 OE2 DGL A 6 21.035 6.474 -1.331 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 24.028 6.037 -1.428 1.00 0.00 H new HETATM 0 HG2 DGL A 6 23.085 6.640 -0.080 1.00 0.00 H new HETATM 0 HE2 DGL A 6 20.262 6.531 -1.930 1.00 0.00 H new HETATM 0 HB3 DGL A 6 23.285 8.955 -1.238 1.00 0.00 H new HETATM 0 HB2 DGL A 6 24.551 8.214 -2.197 1.00 0.00 H new HETATM 0 HA DGL A 6 24.577 8.492 0.819 1.00 0.00 H new ATOM 88 N PRO A 7 25.411 10.813 0.658 1.00 0.00 N ATOM 89 CA PRO A 7 26.083 12.089 0.834 1.00 0.00 C ATOM 90 C PRO A 7 27.596 12.204 0.897 1.00 0.00 C ATOM 91 O PRO A 7 28.073 13.306 0.649 1.00 0.00 O ATOM 92 CB PRO A 7 25.531 12.735 2.099 1.00 0.00 C ATOM 93 CG PRO A 7 24.233 11.976 2.344 1.00 0.00 C ATOM 94 CD PRO A 7 24.576 10.577 1.821 1.00 0.00 C ATOM 0 HA PRO A 7 25.865 12.570 -0.120 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.221 12.633 2.937 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.353 13.802 1.961 1.00 0.00 H new ATOM 0 HG2 PRO A 7 23.962 11.961 3.400 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.394 12.418 1.806 1.00 0.00 H new ATOM 0 HD2 PRO A 7 25.103 9.991 2.574 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.676 10.022 1.556 1.00 0.00 H new TER 102 PRO A 7