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 168:sc= -0.131 USER MOD Single : A 5 DSN OG : rot 180:sc= 0 USER MOD Single : A 6 DGL OE2 : rot 171:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.442 11.332 1.093 1.00 0.00 N HETATM 2 CA DHI A 1 29.860 11.079 0.950 1.00 0.00 C HETATM 3 C DHI A 1 30.371 10.359 2.191 1.00 0.00 C HETATM 4 O DHI A 1 30.496 9.134 2.223 1.00 0.00 O HETATM 5 CB DHI A 1 30.050 10.266 -0.333 1.00 0.00 C HETATM 6 CG DHI A 1 29.916 11.020 -1.616 1.00 0.00 C HETATM 7 ND1 DHI A 1 28.840 10.852 -2.475 1.00 0.00 N HETATM 8 CD2 DHI A 1 30.730 11.938 -2.229 1.00 0.00 C HETATM 9 CE1 DHI A 1 28.986 11.662 -3.536 1.00 0.00 C HETATM 10 NE2 DHI A 1 30.167 12.295 -3.439 1.00 0.00 N HETATM 0 HE2 DHI A 1 30.573 12.924 -4.132 1.00 0.00 H new HETATM 0 HE1 DHI A 1 28.265 11.786 -4.344 1.00 0.00 H new HETATM 0 HD2 DHI A 1 31.667 12.323 -1.827 1.00 0.00 H new HETATM 0 HD1 DHI A 1 28.060 10.213 -2.324 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.039 9.809 -0.306 1.00 0.00 H new HETATM 0 HB2 DHI A 1 29.323 9.454 -0.335 1.00 0.00 H new HETATM 0 HA DHI A 1 30.437 12.000 0.866 1.00 0.00 H new HETATM 0 H DHI A 1 27.953 11.033 1.937 1.00 0.00 H new ATOM 19 N PRO A 2 30.739 11.141 3.199 1.00 0.00 N ATOM 20 CA PRO A 2 31.592 10.675 4.277 1.00 0.00 C ATOM 21 C PRO A 2 31.028 9.589 5.180 1.00 0.00 C ATOM 22 O PRO A 2 31.690 9.062 6.071 1.00 0.00 O ATOM 23 CB PRO A 2 32.122 11.951 4.920 1.00 0.00 C ATOM 24 CG PRO A 2 31.002 12.941 4.638 1.00 0.00 C ATOM 25 CD PRO A 2 30.553 12.575 3.230 1.00 0.00 C ATOM 0 HA PRO A 2 32.421 10.072 3.906 1.00 0.00 H new ATOM 0 HB2 PRO A 2 32.296 11.827 5.989 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.067 12.268 4.478 1.00 0.00 H new ATOM 0 HG2 PRO A 2 30.189 12.843 5.357 1.00 0.00 H new ATOM 0 HG3 PRO A 2 31.353 13.971 4.693 1.00 0.00 H new ATOM 0 HD2 PRO A 2 29.514 12.852 3.051 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.152 13.077 2.471 1.00 0.00 H new HETATM 33 N DAS A 3 29.801 9.113 4.931 1.00 0.00 N HETATM 34 CA DAS A 3 29.096 8.034 5.605 1.00 0.00 C HETATM 35 C DAS A 3 29.424 6.623 5.149 1.00 0.00 C HETATM 36 O DAS A 3 28.590 5.755 5.405 1.00 0.00 O HETATM 37 CB DAS A 3 28.895 8.180 7.112 1.00 0.00 C HETATM 38 CG DAS A 3 28.324 9.563 7.398 1.00 0.00 C HETATM 39 OD1 DAS A 3 28.816 10.297 8.282 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 27.379 9.942 6.672 1.00 0.00 O HETATM 0 HD2 DAS A 3 26.967 10.741 7.062 1.00 0.00 H new HETATM 0 HB3 DAS A 3 28.218 7.409 7.479 1.00 0.00 H new HETATM 0 HB2 DAS A 3 29.843 8.047 7.634 1.00 0.00 H new HETATM 0 HA DAS A 3 28.092 8.196 5.212 1.00 0.00 H new HETATM 45 N DGN A 4 30.421 6.352 4.308 1.00 0.00 N HETATM 46 CA DGN A 4 30.605 5.126 3.571 1.00 0.00 C HETATM 47 C DGN A 4 29.580 5.005 2.452 1.00 0.00 C HETATM 48 O DGN A 4 29.230 3.885 2.104 1.00 0.00 O HETATM 49 CB DGN A 4 32.048 5.001 3.087 1.00 0.00 C HETATM 50 CG DGN A 4 32.502 6.040 2.062 1.00 0.00 C HETATM 51 CD DGN A 4 32.973 7.387 2.586 1.00 0.00 C HETATM 52 OE1 DGN A 4 33.065 7.628 3.796 1.00 0.00 O HETATM 53 NE2 DGN A 4 33.420 8.310 1.742 1.00 0.00 N HETATM 0 HE22 DGN A 4 33.736 9.213 2.095 1.00 0.00 H new HETATM 0 HE21 DGN A 4 33.447 8.115 0.741 1.00 0.00 H new HETATM 0 HG3 DGN A 4 33.313 5.604 1.479 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.675 6.218 1.375 1.00 0.00 H new HETATM 0 HB3 DGN A 4 32.707 5.061 3.953 1.00 0.00 H new HETATM 0 HB2 DGN A 4 32.181 4.010 2.654 1.00 0.00 H new HETATM 0 HA DGN A 4 30.428 4.280 4.235 1.00 0.00 H new HETATM 62 N DSN A 5 29.028 6.096 1.903 1.00 0.00 N HETATM 63 CA DSN A 5 27.891 6.076 1.002 1.00 0.00 C HETATM 64 C DSN A 5 27.109 7.386 1.099 1.00 0.00 C HETATM 65 O DSN A 5 27.432 8.252 1.892 1.00 0.00 O HETATM 66 CB DSN A 5 28.322 5.677 -0.405 1.00 0.00 C HETATM 67 OG DSN A 5 29.054 6.664 -1.097 1.00 0.00 O HETATM 0 HG DSN A 5 29.293 6.330 -1.987 1.00 0.00 H new HETATM 0 HB3 DSN A 5 28.926 4.772 -0.343 1.00 0.00 H new HETATM 0 HB2 DSN A 5 27.434 5.428 -0.986 1.00 0.00 H new HETATM 0 HA DSN A 5 27.186 5.302 1.305 1.00 0.00 H new HETATM 0 H DSN A 5 29.204 6.916 2.484 1.00 0.00 H new HETATM 73 N DGL A 6 26.015 7.511 0.332 1.00 0.00 N HETATM 74 CA DGL A 6 25.188 8.698 0.315 1.00 0.00 C HETATM 75 C DGL A 6 25.857 10.042 0.026 1.00 0.00 C HETATM 76 O DGL A 6 26.616 10.080 -0.939 1.00 0.00 O HETATM 77 CB DGL A 6 24.114 8.442 -0.739 1.00 0.00 C HETATM 78 CG DGL A 6 23.089 7.329 -0.549 1.00 0.00 C HETATM 79 CD DGL A 6 23.643 5.914 -0.467 1.00 0.00 C HETATM 80 OE1 DGL A 6 23.480 5.310 0.614 1.00 0.00 O HETATM 81 OE2 DGL A 6 24.355 5.492 -1.411 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 22.529 7.531 0.364 1.00 0.00 H new HETATM 0 HG2 DGL A 6 22.379 7.372 -1.375 1.00 0.00 H new HETATM 0 HE2 DGL A 6 24.752 4.631 -1.162 1.00 0.00 H new HETATM 0 HB3 DGL A 6 23.559 9.372 -0.864 1.00 0.00 H new HETATM 0 HB2 DGL A 6 24.628 8.248 -1.681 1.00 0.00 H new HETATM 0 HA DGL A 6 24.828 8.826 1.336 1.00 0.00 H new ATOM 88 N PRO A 7 25.595 11.145 0.729 1.00 0.00 N ATOM 89 CA PRO A 7 26.278 12.402 0.490 1.00 0.00 C ATOM 90 C PRO A 7 27.798 12.379 0.568 1.00 0.00 C ATOM 91 O PRO A 7 28.363 13.408 0.213 1.00 0.00 O ATOM 92 CB PRO A 7 25.778 13.427 1.502 1.00 0.00 C ATOM 93 CG PRO A 7 24.597 12.734 2.165 1.00 0.00 C ATOM 94 CD PRO A 7 24.766 11.243 1.912 1.00 0.00 C ATOM 0 HA PRO A 7 26.043 12.649 -0.545 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.550 13.683 2.227 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.476 14.355 1.016 1.00 0.00 H new ATOM 0 HG2 PRO A 7 24.575 12.945 3.234 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.655 13.093 1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 7 25.237 10.751 2.763 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.802 10.759 1.757 1.00 0.00 H new TER 102 PRO A 7