USER MOD reduce.3.24.130724 H: found=0, std=0, add=43, rem=0, adj=2 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 HD2 : A 3 DAS OD2 : A 3 DAS CG :(short bond) 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 5 DSN H : 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 5 DSN OG : rot 16:sc= 0.463 USER MOD Single : A 6 DGL OE2 : rot 167:sc= -0.386 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.008 11.141 1.508 1.00 0.00 N HETATM 2 CA DHI A 1 29.442 11.209 1.354 1.00 0.00 C HETATM 3 C DHI A 1 30.200 10.306 2.313 1.00 0.00 C HETATM 4 O DHI A 1 29.852 9.138 2.489 1.00 0.00 O HETATM 5 CB DHI A 1 29.799 11.012 -0.126 1.00 0.00 C HETATM 6 CG DHI A 1 29.488 12.220 -0.956 1.00 0.00 C HETATM 7 ND1 DHI A 1 28.320 12.490 -1.657 1.00 0.00 N HETATM 8 CD2 DHI A 1 30.375 13.252 -1.127 1.00 0.00 C HETATM 9 CE1 DHI A 1 28.460 13.727 -2.166 1.00 0.00 C HETATM 10 NE2 DHI A 1 29.665 14.215 -1.829 1.00 0.00 N HETATM 0 HE2 DHI A 1 30.006 15.150 -2.054 1.00 0.00 H new HETATM 0 HE1 DHI A 1 27.712 14.252 -2.760 1.00 0.00 H new HETATM 0 HD2 DHI A 1 31.409 13.304 -0.787 1.00 0.00 H new HETATM 0 HD1 DHI A 1 27.515 11.872 -1.765 1.00 0.00 H new HETATM 0 HB3 DHI A 1 30.860 10.779 -0.213 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.251 10.155 -0.518 1.00 0.00 H new HETATM 0 HA DHI A 1 29.780 12.203 1.646 1.00 0.00 H new HETATM 0 H DHI A 1 27.599 10.526 2.212 1.00 0.00 H new ATOM 19 N PRO A 2 31.203 10.786 3.042 1.00 0.00 N ATOM 20 CA PRO A 2 32.260 9.992 3.635 1.00 0.00 C ATOM 21 C PRO A 2 31.767 9.198 4.843 1.00 0.00 C ATOM 22 O PRO A 2 32.573 8.510 5.459 1.00 0.00 O ATOM 23 CB PRO A 2 33.397 10.940 4.003 1.00 0.00 C ATOM 24 CG PRO A 2 33.220 12.050 2.970 1.00 0.00 C ATOM 25 CD PRO A 2 31.694 12.151 2.906 1.00 0.00 C ATOM 0 HA PRO A 2 32.612 9.247 2.921 1.00 0.00 H new ATOM 0 HB2 PRO A 2 33.306 11.312 5.023 1.00 0.00 H new ATOM 0 HB3 PRO A 2 34.372 10.460 3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.682 12.985 3.287 1.00 0.00 H new ATOM 0 HG3 PRO A 2 33.657 11.789 2.006 1.00 0.00 H new ATOM 0 HD2 PRO A 2 31.310 12.787 3.704 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.370 12.592 1.963 1.00 0.00 H new HETATM 33 N DAS A 3 30.511 9.325 5.262 1.00 0.00 N HETATM 34 CA DAS A 3 29.813 8.526 6.255 1.00 0.00 C HETATM 35 C DAS A 3 29.553 7.094 5.831 1.00 0.00 C HETATM 36 O DAS A 3 29.063 6.309 6.642 1.00 0.00 O HETATM 37 CB DAS A 3 30.375 8.704 7.668 1.00 0.00 C HETATM 38 CG DAS A 3 30.595 10.137 8.120 1.00 0.00 C HETATM 39 OD1 DAS A 3 29.830 11.072 7.774 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 31.501 10.355 8.941 1.00 0.00 O HETATM 0 HB3 DAS A 3 29.696 8.222 8.371 1.00 0.00 H new HETATM 0 HB2 DAS A 3 31.326 8.174 7.729 1.00 0.00 H new HETATM 0 HA DAS A 3 28.807 8.941 6.315 1.00 0.00 H new HETATM 45 N DGN A 4 29.695 6.745 4.549 1.00 0.00 N HETATM 46 CA DGN A 4 29.391 5.415 4.070 1.00 0.00 C HETATM 47 C DGN A 4 28.837 5.383 2.657 1.00 0.00 C HETATM 48 O DGN A 4 28.207 4.388 2.311 1.00 0.00 O HETATM 49 CB DGN A 4 30.685 4.630 4.258 1.00 0.00 C HETATM 50 CG DGN A 4 31.625 4.477 3.062 1.00 0.00 C HETATM 51 CD DGN A 4 32.510 5.673 2.741 1.00 0.00 C HETATM 52 OE1 DGN A 4 33.651 5.720 3.218 1.00 0.00 O HETATM 53 NE2 DGN A 4 31.954 6.635 2.014 1.00 0.00 N HETATM 0 HE22 DGN A 4 32.495 7.463 1.765 1.00 0.00 H new HETATM 0 HE21 DGN A 4 30.986 6.546 1.705 1.00 0.00 H new HETATM 0 HG3 DGN A 4 32.267 3.614 3.240 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.024 4.250 2.181 1.00 0.00 H new HETATM 0 HB3 DGN A 4 31.247 5.104 5.063 1.00 0.00 H new HETATM 0 HB2 DGN A 4 30.419 3.630 4.601 1.00 0.00 H new HETATM 0 HA DGN A 4 28.573 4.962 4.631 1.00 0.00 H new HETATM 0 H DGN A 4 29.532 7.553 3.948 1.00 0.00 H new HETATM 62 N DSN A 5 28.932 6.451 1.852 1.00 0.00 N HETATM 63 CA DSN A 5 28.473 6.574 0.482 1.00 0.00 C HETATM 64 C DSN A 5 27.379 7.627 0.516 1.00 0.00 C HETATM 65 O DSN A 5 27.104 8.319 1.495 1.00 0.00 O HETATM 66 CB DSN A 5 29.643 6.856 -0.460 1.00 0.00 C HETATM 67 OG DSN A 5 30.399 8.005 -0.142 1.00 0.00 O HETATM 0 HG DSN A 5 30.201 8.283 0.777 1.00 0.00 H new HETATM 0 HB3 DSN A 5 30.306 5.991 -0.461 1.00 0.00 H new HETATM 0 HB2 DSN A 5 29.257 6.962 -1.474 1.00 0.00 H new HETATM 0 HA DSN A 5 28.053 5.654 0.075 1.00 0.00 H new HETATM 73 N DGL A 6 26.613 7.719 -0.570 1.00 0.00 N HETATM 74 CA DGL A 6 25.438 8.540 -0.748 1.00 0.00 C HETATM 75 C DGL A 6 25.791 9.983 -0.429 1.00 0.00 C HETATM 76 O DGL A 6 26.464 10.665 -1.210 1.00 0.00 O HETATM 77 CB DGL A 6 24.757 8.391 -2.113 1.00 0.00 C HETATM 78 CG DGL A 6 24.396 6.981 -2.551 1.00 0.00 C HETATM 79 CD DGL A 6 25.512 6.382 -3.390 1.00 0.00 C HETATM 80 OE1 DGL A 6 25.304 6.180 -4.606 1.00 0.00 O HETATM 81 OE2 DGL A 6 26.614 6.144 -2.837 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 24.216 6.357 -1.676 1.00 0.00 H new HETATM 0 HG2 DGL A 6 23.470 6.998 -3.126 1.00 0.00 H new HETATM 0 HE2 DGL A 6 27.158 5.577 -3.423 1.00 0.00 H new HETATM 0 HB3 DGL A 6 23.845 8.987 -2.104 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.413 8.823 -2.868 1.00 0.00 H new HETATM 0 HA DGL A 6 24.683 8.183 -0.048 1.00 0.00 H new ATOM 88 N PRO A 7 25.281 10.532 0.674 1.00 0.00 N ATOM 89 CA PRO A 7 25.693 11.834 1.162 1.00 0.00 C ATOM 90 C PRO A 7 27.176 12.163 1.296 1.00 0.00 C ATOM 91 O PRO A 7 27.543 13.334 1.304 1.00 0.00 O ATOM 92 CB PRO A 7 24.994 12.032 2.501 1.00 0.00 C ATOM 93 CG PRO A 7 23.932 10.936 2.548 1.00 0.00 C ATOM 94 CD PRO A 7 24.381 9.853 1.579 1.00 0.00 C ATOM 0 HA PRO A 7 25.405 12.527 0.371 1.00 0.00 H new ATOM 0 HB2 PRO A 7 25.695 11.941 3.331 1.00 0.00 H new ATOM 0 HB3 PRO A 7 24.545 13.023 2.571 1.00 0.00 H new ATOM 0 HG2 PRO A 7 23.833 10.536 3.557 1.00 0.00 H new ATOM 0 HG3 PRO A 7 22.956 11.330 2.264 1.00 0.00 H new ATOM 0 HD2 PRO A 7 24.882 9.037 2.099 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.534 9.420 1.047 1.00 0.00 H new TER 102 PRO A 7