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 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 167:sc= 0 USER MOD Single : A 5 DSN OG : rot 180:sc= 0 USER MOD Single : A 6 DGL OE2 : rot 168:sc= 0.685 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.366 10.882 1.040 1.00 0.00 N HETATM 2 CA DHI A 1 29.795 11.143 1.018 1.00 0.00 C HETATM 3 C DHI A 1 30.453 10.323 2.122 1.00 0.00 C HETATM 4 O DHI A 1 30.137 9.150 2.311 1.00 0.00 O HETATM 5 CB DHI A 1 30.333 10.824 -0.370 1.00 0.00 C HETATM 6 CG DHI A 1 29.480 11.389 -1.476 1.00 0.00 C HETATM 7 ND1 DHI A 1 29.126 12.718 -1.643 1.00 0.00 N HETATM 8 CD2 DHI A 1 28.887 10.720 -2.519 1.00 0.00 C HETATM 9 CE1 DHI A 1 28.263 12.761 -2.662 1.00 0.00 C HETATM 10 NE2 DHI A 1 28.049 11.553 -3.228 1.00 0.00 N HETATM 0 HE2 DHI A 1 27.420 11.315 -3.995 1.00 0.00 H new HETATM 0 HE1 DHI A 1 27.781 13.677 -3.002 1.00 0.00 H new HETATM 0 HD2 DHI A 1 29.057 9.669 -2.755 1.00 0.00 H new HETATM 0 HD1 DHI A 1 29.460 13.510 -1.094 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.345 11.219 -0.461 1.00 0.00 H new HETATM 0 HB2 DHI A 1 30.401 9.743 -0.488 1.00 0.00 H new HETATM 0 HA DHI A 1 30.020 12.192 1.213 1.00 0.00 H new ATOM 19 N PRO A 2 31.362 10.867 2.933 1.00 0.00 N ATOM 20 CA PRO A 2 32.248 10.212 3.870 1.00 0.00 C ATOM 21 C PRO A 2 31.570 9.319 4.906 1.00 0.00 C ATOM 22 O PRO A 2 32.223 8.394 5.376 1.00 0.00 O ATOM 23 CB PRO A 2 33.014 11.332 4.578 1.00 0.00 C ATOM 24 CG PRO A 2 33.165 12.398 3.494 1.00 0.00 C ATOM 25 CD PRO A 2 31.767 12.255 2.887 1.00 0.00 C ATOM 0 HA PRO A 2 32.883 9.528 3.307 1.00 0.00 H new ATOM 0 HB2 PRO A 2 32.466 11.711 5.440 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.983 10.989 4.942 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.358 13.393 3.895 1.00 0.00 H new ATOM 0 HG3 PRO A 2 33.964 12.179 2.786 1.00 0.00 H new ATOM 0 HD2 PRO A 2 31.055 12.871 3.437 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.768 12.611 1.857 1.00 0.00 H new HETATM 33 N DAS A 3 30.292 9.551 5.227 1.00 0.00 N HETATM 34 CA DAS A 3 29.460 8.779 6.122 1.00 0.00 C HETATM 35 C DAS A 3 29.321 7.329 5.683 1.00 0.00 C HETATM 36 O DAS A 3 29.118 6.461 6.534 1.00 0.00 O HETATM 37 CB DAS A 3 29.926 9.032 7.556 1.00 0.00 C HETATM 38 CG DAS A 3 28.968 8.474 8.601 1.00 0.00 C HETATM 39 OD1 DAS A 3 27.752 8.684 8.412 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 29.480 7.831 9.539 1.00 0.00 O HETATM 0 HD2 DAS A 3 28.817 7.706 10.250 1.00 0.00 H new HETATM 0 HB3 DAS A 3 30.910 8.584 7.697 1.00 0.00 H new HETATM 0 HB2 DAS A 3 30.039 10.105 7.711 1.00 0.00 H new HETATM 0 HA DAS A 3 28.423 9.112 6.082 1.00 0.00 H new HETATM 45 N DGN A 4 29.485 7.170 4.365 1.00 0.00 N HETATM 46 CA DGN A 4 29.573 5.836 3.804 1.00 0.00 C HETATM 47 C DGN A 4 28.747 5.553 2.557 1.00 0.00 C HETATM 48 O DGN A 4 28.143 4.490 2.506 1.00 0.00 O HETATM 49 CB DGN A 4 30.994 5.303 3.620 1.00 0.00 C HETATM 50 CG DGN A 4 31.774 6.273 2.748 1.00 0.00 C HETATM 51 CD DGN A 4 33.269 6.092 2.979 1.00 0.00 C HETATM 52 OE1 DGN A 4 34.023 5.653 2.123 1.00 0.00 O HETATM 53 NE2 DGN A 4 33.762 6.562 4.127 1.00 0.00 N HETATM 0 HE22 DGN A 4 34.757 6.467 4.332 1.00 0.00 H new HETATM 0 HE21 DGN A 4 33.144 7.016 4.799 1.00 0.00 H new HETATM 0 HG3 DGN A 4 31.536 6.103 1.698 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.483 7.298 2.979 1.00 0.00 H new HETATM 0 HB3 DGN A 4 31.482 5.190 4.588 1.00 0.00 H new HETATM 0 HB2 DGN A 4 30.970 4.316 3.158 1.00 0.00 H new HETATM 0 HA DGN A 4 29.098 5.275 4.609 1.00 0.00 H new HETATM 0 H DGN A 4 28.888 7.870 3.924 1.00 0.00 H new HETATM 62 N DSN A 5 28.744 6.509 1.622 1.00 0.00 N HETATM 63 CA DSN A 5 28.023 6.270 0.391 1.00 0.00 C HETATM 64 C DSN A 5 27.459 7.564 -0.172 1.00 0.00 C HETATM 65 O DSN A 5 28.227 8.417 -0.610 1.00 0.00 O HETATM 66 CB DSN A 5 28.918 5.687 -0.691 1.00 0.00 C HETATM 67 OG DSN A 5 29.316 4.369 -0.381 1.00 0.00 O HETATM 0 HG DSN A 5 29.889 4.023 -1.097 1.00 0.00 H new HETATM 0 HB3 DSN A 5 28.389 5.693 -1.644 1.00 0.00 H new HETATM 0 HB2 DSN A 5 29.800 6.315 -0.812 1.00 0.00 H new HETATM 0 HA DSN A 5 27.229 5.568 0.647 1.00 0.00 H new HETATM 0 H DSN A 5 28.817 7.456 1.995 1.00 0.00 H new HETATM 73 N DGL A 6 26.123 7.573 -0.317 1.00 0.00 N HETATM 74 CA DGL A 6 25.342 8.648 -0.896 1.00 0.00 C HETATM 75 C DGL A 6 25.623 9.937 -0.141 1.00 0.00 C HETATM 76 O DGL A 6 25.987 10.945 -0.746 1.00 0.00 O HETATM 77 CB DGL A 6 25.502 8.710 -2.410 1.00 0.00 C HETATM 78 CG DGL A 6 24.403 9.516 -3.099 1.00 0.00 C HETATM 79 CD DGL A 6 24.848 10.140 -4.409 1.00 0.00 C HETATM 80 OE1 DGL A 6 24.438 9.671 -5.502 1.00 0.00 O HETATM 81 OE2 DGL A 6 25.580 11.154 -4.389 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 23.548 8.866 -3.286 1.00 0.00 H new HETATM 0 HG2 DGL A 6 24.063 10.304 -2.426 1.00 0.00 H new HETATM 0 HE2 DGL A 6 25.936 11.318 -5.287 1.00 0.00 H new HETATM 0 HB3 DGL A 6 26.470 9.150 -2.649 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.505 7.696 -2.810 1.00 0.00 H new HETATM 0 HA DGL A 6 24.276 8.459 -0.771 1.00 0.00 H new ATOM 88 N PRO A 7 25.582 10.039 1.188 1.00 0.00 N ATOM 89 CA PRO A 7 26.069 11.202 1.900 1.00 0.00 C ATOM 90 C PRO A 7 27.484 11.693 1.632 1.00 0.00 C ATOM 91 O PRO A 7 27.763 12.857 1.881 1.00 0.00 O ATOM 92 CB PRO A 7 26.027 10.760 3.360 1.00 0.00 C ATOM 93 CG PRO A 7 25.915 9.237 3.363 1.00 0.00 C ATOM 94 CD PRO A 7 25.007 9.102 2.144 1.00 0.00 C ATOM 0 HA PRO A 7 25.451 12.043 1.585 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.926 11.081 3.886 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.178 11.210 3.875 1.00 0.00 H new ATOM 0 HG2 PRO A 7 26.876 8.737 3.238 1.00 0.00 H new ATOM 0 HG3 PRO A 7 25.467 8.843 4.275 1.00 0.00 H new ATOM 0 HD2 PRO A 7 25.004 8.083 1.756 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.974 9.355 2.383 1.00 0.00 H new TER 102 PRO A 7