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 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 173:sc= 0 USER MOD Single : A 5 DSN OG : rot 180:sc= 0.128 USER MOD Single : A 6 DGL OE2 : rot 169:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.276 11.361 0.890 1.00 0.00 N HETATM 2 CA DHI A 1 29.701 11.472 1.106 1.00 0.00 C HETATM 3 C DHI A 1 30.216 10.512 2.165 1.00 0.00 C HETATM 4 O DHI A 1 29.990 9.306 2.042 1.00 0.00 O HETATM 5 CB DHI A 1 30.428 11.186 -0.202 1.00 0.00 C HETATM 6 CG DHI A 1 30.187 12.103 -1.369 1.00 0.00 C HETATM 7 ND1 DHI A 1 29.589 11.761 -2.565 1.00 0.00 N HETATM 8 CD2 DHI A 1 30.505 13.434 -1.484 1.00 0.00 C HETATM 9 CE1 DHI A 1 29.571 12.837 -3.369 1.00 0.00 C HETATM 10 NE2 DHI A 1 30.207 13.853 -2.768 1.00 0.00 N HETATM 0 HE2 DHI A 1 30.428 14.760 -3.179 1.00 0.00 H new HETATM 0 HE1 DHI A 1 29.111 12.878 -4.356 1.00 0.00 H new HETATM 0 HD2 DHI A 1 30.923 14.057 -0.694 1.00 0.00 H new HETATM 0 HD1 DHI A 1 29.220 10.840 -2.800 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.498 11.187 0.006 1.00 0.00 H new HETATM 0 HB2 DHI A 1 30.165 10.175 -0.514 1.00 0.00 H new HETATM 0 HA DHI A 1 29.893 12.486 1.458 1.00 0.00 H new HETATM 0 H DHI A 1 27.730 10.687 1.427 1.00 0.00 H new ATOM 19 N PRO A 2 30.969 10.938 3.178 1.00 0.00 N ATOM 20 CA PRO A 2 31.941 10.173 3.930 1.00 0.00 C ATOM 21 C PRO A 2 31.292 9.206 4.908 1.00 0.00 C ATOM 22 O PRO A 2 31.986 8.412 5.531 1.00 0.00 O ATOM 23 CB PRO A 2 32.898 11.159 4.594 1.00 0.00 C ATOM 24 CG PRO A 2 31.998 12.367 4.773 1.00 0.00 C ATOM 25 CD PRO A 2 31.227 12.334 3.453 1.00 0.00 C ATOM 0 HA PRO A 2 32.507 9.526 3.259 1.00 0.00 H new ATOM 0 HB2 PRO A 2 33.280 10.786 5.544 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.762 11.379 3.968 1.00 0.00 H new ATOM 0 HG2 PRO A 2 31.343 12.272 5.639 1.00 0.00 H new ATOM 0 HG3 PRO A 2 32.563 13.290 4.901 1.00 0.00 H new ATOM 0 HD2 PRO A 2 30.296 12.895 3.531 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.807 12.789 2.650 1.00 0.00 H new HETATM 33 N DAS A 3 29.972 9.167 5.076 1.00 0.00 N HETATM 34 CA DAS A 3 29.384 8.170 5.953 1.00 0.00 C HETATM 35 C DAS A 3 29.441 6.713 5.510 1.00 0.00 C HETATM 36 O DAS A 3 28.580 5.955 5.963 1.00 0.00 O HETATM 37 CB DAS A 3 29.772 8.404 7.407 1.00 0.00 C HETATM 38 CG DAS A 3 29.452 9.820 7.846 1.00 0.00 C HETATM 39 OD1 DAS A 3 28.253 10.141 7.988 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 30.393 10.575 8.200 1.00 0.00 O HETATM 0 HD2 DAS A 3 30.047 11.479 8.351 1.00 0.00 H new HETATM 0 HB3 DAS A 3 29.243 7.696 8.045 1.00 0.00 H new HETATM 0 HB2 DAS A 3 30.838 8.214 7.536 1.00 0.00 H new HETATM 0 HA DAS A 3 28.313 8.348 5.861 1.00 0.00 H new HETATM 45 N DGN A 4 30.244 6.349 4.510 1.00 0.00 N HETATM 46 CA DGN A 4 30.144 5.037 3.905 1.00 0.00 C HETATM 47 C DGN A 4 29.369 5.104 2.605 1.00 0.00 C HETATM 48 O DGN A 4 29.224 4.058 1.963 1.00 0.00 O HETATM 49 CB DGN A 4 31.444 4.234 4.017 1.00 0.00 C HETATM 50 CG DGN A 4 32.491 4.402 2.914 1.00 0.00 C HETATM 51 CD DGN A 4 32.971 5.826 2.724 1.00 0.00 C HETATM 52 OE1 DGN A 4 33.966 6.168 3.360 1.00 0.00 O HETATM 53 NE2 DGN A 4 32.165 6.717 2.144 1.00 0.00 N HETATM 0 HE22 DGN A 4 32.479 7.678 2.012 1.00 0.00 H new HETATM 0 HE21 DGN A 4 31.235 6.437 1.833 1.00 0.00 H new HETATM 0 HG3 DGN A 4 33.348 3.769 3.143 1.00 0.00 H new HETATM 0 HG2 DGN A 4 32.072 4.043 1.974 1.00 0.00 H new HETATM 0 HB3 DGN A 4 31.915 4.492 4.966 1.00 0.00 H new HETATM 0 HB2 DGN A 4 31.180 3.178 4.069 1.00 0.00 H new HETATM 0 HA DGN A 4 29.506 4.368 4.482 1.00 0.00 H new HETATM 62 N DSN A 5 28.920 6.271 2.153 1.00 0.00 N HETATM 63 CA DSN A 5 28.241 6.457 0.886 1.00 0.00 C HETATM 64 C DSN A 5 27.015 7.334 1.021 1.00 0.00 C HETATM 65 O DSN A 5 26.696 7.783 2.120 1.00 0.00 O HETATM 66 CB DSN A 5 29.260 7.008 -0.112 1.00 0.00 C HETATM 67 OG DSN A 5 30.414 6.197 -0.192 1.00 0.00 O HETATM 0 HG DSN A 5 31.040 6.582 -0.841 1.00 0.00 H new HETATM 0 HB3 DSN A 5 28.799 7.081 -1.097 1.00 0.00 H new HETATM 0 HB2 DSN A 5 29.546 8.018 0.182 1.00 0.00 H new HETATM 0 HA DSN A 5 27.859 5.503 0.521 1.00 0.00 H new HETATM 0 H DSN A 5 28.555 6.712 2.997 1.00 0.00 H new HETATM 73 N DGL A 6 26.224 7.542 -0.027 1.00 0.00 N HETATM 74 CA DGL A 6 25.164 8.537 -0.111 1.00 0.00 C HETATM 75 C DGL A 6 25.699 9.950 -0.227 1.00 0.00 C HETATM 76 O DGL A 6 26.488 10.204 -1.137 1.00 0.00 O HETATM 77 CB DGL A 6 24.379 8.255 -1.386 1.00 0.00 C HETATM 78 CG DGL A 6 23.409 9.346 -1.855 1.00 0.00 C HETATM 79 CD DGL A 6 22.338 8.965 -2.876 1.00 0.00 C HETATM 80 OE1 DGL A 6 21.141 9.090 -2.571 1.00 0.00 O HETATM 81 OE2 DGL A 6 22.774 8.621 -3.997 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 22.904 9.744 -0.975 1.00 0.00 H new HETATM 0 HG2 DGL A 6 24.000 10.158 -2.279 1.00 0.00 H new HETATM 0 HE2 DGL A 6 22.046 8.235 -4.527 1.00 0.00 H new HETATM 0 HB3 DGL A 6 25.091 8.066 -2.189 1.00 0.00 H new HETATM 0 HB2 DGL A 6 23.812 7.336 -1.240 1.00 0.00 H new HETATM 0 HA DGL A 6 24.564 8.469 0.796 1.00 0.00 H new ATOM 88 N PRO A 7 25.304 10.938 0.580 1.00 0.00 N ATOM 89 CA PRO A 7 25.934 12.246 0.542 1.00 0.00 C ATOM 90 C PRO A 7 27.449 12.384 0.690 1.00 0.00 C ATOM 91 O PRO A 7 27.879 13.525 0.595 1.00 0.00 O ATOM 92 CB PRO A 7 25.340 13.019 1.708 1.00 0.00 C ATOM 93 CG PRO A 7 23.950 12.420 1.899 1.00 0.00 C ATOM 94 CD PRO A 7 24.153 10.980 1.462 1.00 0.00 C ATOM 0 HA PRO A 7 25.744 12.591 -0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 7 25.946 12.908 2.607 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.285 14.086 1.490 1.00 0.00 H new ATOM 0 HG2 PRO A 7 23.617 12.487 2.935 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.202 12.928 1.290 1.00 0.00 H new ATOM 0 HD2 PRO A 7 24.313 10.338 2.328 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.266 10.609 0.949 1.00 0.00 H new TER 102 PRO A 7