USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, 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 1 DHI H : 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 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 5 DSN OG : rot -15:sc= 0.259 USER MOD Single : A 6 DGL OE2 : rot 175:sc= 1.04 USER MOD ----------------------------------------------------------------- HETATM 1 N DHI A 1 28.406 10.823 1.316 1.00 0.00 N HETATM 2 CA DHI A 1 29.810 11.113 1.102 1.00 0.00 C HETATM 3 C DHI A 1 30.586 10.359 2.169 1.00 0.00 C HETATM 4 O DHI A 1 30.456 9.143 2.274 1.00 0.00 O HETATM 5 CB DHI A 1 30.169 10.862 -0.353 1.00 0.00 C HETATM 6 CG DHI A 1 29.253 11.439 -1.400 1.00 0.00 C HETATM 7 ND1 DHI A 1 28.755 12.730 -1.495 1.00 0.00 N HETATM 8 CD2 DHI A 1 28.566 10.709 -2.335 1.00 0.00 C HETATM 9 CE1 DHI A 1 27.732 12.740 -2.355 1.00 0.00 C HETATM 10 NE2 DHI A 1 27.651 11.534 -2.951 1.00 0.00 N HETATM 0 HE2 DHI A 1 27.027 11.279 -3.717 1.00 0.00 H new HETATM 0 HE1 DHI A 1 27.071 13.586 -2.544 1.00 0.00 H new HETATM 0 HD2 DHI A 1 28.718 9.652 -2.554 1.00 0.00 H new HETATM 0 HD1 DHI A 1 29.112 13.541 -0.990 1.00 0.00 H new HETATM 0 HB3 DHI A 1 31.170 11.257 -0.526 1.00 0.00 H new HETATM 0 HB2 DHI A 1 30.220 9.784 -0.507 1.00 0.00 H new HETATM 0 HA DHI A 1 30.080 12.161 1.233 1.00 0.00 H new ATOM 19 N PRO A 2 31.478 10.966 2.968 1.00 0.00 N ATOM 20 CA PRO A 2 32.283 10.289 3.965 1.00 0.00 C ATOM 21 C PRO A 2 31.503 9.512 5.012 1.00 0.00 C ATOM 22 O PRO A 2 32.126 8.615 5.570 1.00 0.00 O ATOM 23 CB PRO A 2 33.118 11.459 4.483 1.00 0.00 C ATOM 24 CG PRO A 2 33.253 12.474 3.344 1.00 0.00 C ATOM 25 CD PRO A 2 31.810 12.369 2.848 1.00 0.00 C ATOM 0 HA PRO A 2 32.880 9.464 3.576 1.00 0.00 H new ATOM 0 HB2 PRO A 2 32.639 11.917 5.349 1.00 0.00 H new ATOM 0 HB3 PRO A 2 34.100 11.114 4.807 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.520 13.474 3.686 1.00 0.00 H new ATOM 0 HG3 PRO A 2 33.990 12.186 2.594 1.00 0.00 H new ATOM 0 HD2 PRO A 2 31.140 12.986 3.447 1.00 0.00 H new ATOM 0 HD3 PRO A 2 31.721 12.710 1.816 1.00 0.00 H new HETATM 33 N DAS A 3 30.204 9.682 5.265 1.00 0.00 N HETATM 34 CA DAS A 3 29.283 8.815 5.973 1.00 0.00 C HETATM 35 C DAS A 3 29.268 7.358 5.526 1.00 0.00 C HETATM 36 O DAS A 3 28.736 6.520 6.249 1.00 0.00 O HETATM 37 CB DAS A 3 29.421 8.974 7.483 1.00 0.00 C HETATM 38 CG DAS A 3 28.257 8.540 8.361 1.00 0.00 C HETATM 39 OD1 DAS A 3 27.076 8.534 7.931 1.00 0.00 O1- HETATM 40 OD2 DAS A 3 28.460 8.264 9.558 1.00 0.00 O HETATM 0 HB3 DAS A 3 30.302 8.414 7.798 1.00 0.00 H new HETATM 0 HB2 DAS A 3 29.620 10.025 7.690 1.00 0.00 H new HETATM 0 HA DAS A 3 28.292 9.166 5.684 1.00 0.00 H new HETATM 45 N DGN A 4 29.709 6.985 4.318 1.00 0.00 N HETATM 46 CA DGN A 4 29.900 5.671 3.742 1.00 0.00 C HETATM 47 C DGN A 4 29.014 5.302 2.556 1.00 0.00 C HETATM 48 O DGN A 4 28.637 4.136 2.479 1.00 0.00 O HETATM 49 CB DGN A 4 31.374 5.321 3.655 1.00 0.00 C HETATM 50 CG DGN A 4 32.122 6.056 2.551 1.00 0.00 C HETATM 51 CD DGN A 4 33.551 6.368 2.971 1.00 0.00 C HETATM 52 OE1 DGN A 4 34.520 5.851 2.427 1.00 0.00 O HETATM 53 NE2 DGN A 4 33.786 7.157 4.021 1.00 0.00 N HETATM 0 HE22 DGN A 4 34.745 7.364 4.299 1.00 0.00 H new HETATM 0 HE21 DGN A 4 33.006 7.554 4.546 1.00 0.00 H new HETATM 0 HG3 DGN A 4 32.130 5.448 1.646 1.00 0.00 H new HETATM 0 HG2 DGN A 4 31.601 6.982 2.308 1.00 0.00 H new HETATM 0 HB3 DGN A 4 31.847 5.545 4.611 1.00 0.00 H new HETATM 0 HB2 DGN A 4 31.473 4.247 3.494 1.00 0.00 H new HETATM 0 HA DGN A 4 29.478 4.961 4.454 1.00 0.00 H new HETATM 62 N DSN A 5 28.673 6.250 1.681 1.00 0.00 N HETATM 63 CA DSN A 5 27.861 6.146 0.483 1.00 0.00 C HETATM 64 C DSN A 5 27.341 7.503 0.016 1.00 0.00 C HETATM 65 O DSN A 5 28.161 8.404 -0.064 1.00 0.00 O HETATM 66 CB DSN A 5 28.625 5.390 -0.593 1.00 0.00 C HETATM 67 OG DSN A 5 29.700 6.202 -1.009 1.00 0.00 O HETATM 0 HG DSN A 5 29.560 7.118 -0.690 1.00 0.00 H new HETATM 0 HB3 DSN A 5 28.992 4.440 -0.205 1.00 0.00 H new HETATM 0 HB2 DSN A 5 27.972 5.160 -1.435 1.00 0.00 H new HETATM 0 HA DSN A 5 26.965 5.570 0.716 1.00 0.00 H new HETATM 0 H DSN A 5 28.836 7.161 2.109 1.00 0.00 H new HETATM 73 N DGL A 6 26.039 7.575 -0.275 1.00 0.00 N HETATM 74 CA DGL A 6 25.314 8.704 -0.819 1.00 0.00 C HETATM 75 C DGL A 6 25.585 10.049 -0.154 1.00 0.00 C HETATM 76 O DGL A 6 25.855 11.008 -0.882 1.00 0.00 O HETATM 77 CB DGL A 6 25.506 8.754 -2.327 1.00 0.00 C HETATM 78 CG DGL A 6 24.375 9.528 -3.004 1.00 0.00 C HETATM 79 CD DGL A 6 24.739 9.873 -4.445 1.00 0.00 C HETATM 80 OE1 DGL A 6 24.110 9.189 -5.277 1.00 0.00 O HETATM 81 OE2 DGL A 6 25.647 10.694 -4.686 1.00 0.00 O1- HETATM 0 HG3 DGL A 6 23.461 8.934 -2.988 1.00 0.00 H new HETATM 0 HG2 DGL A 6 24.170 10.442 -2.447 1.00 0.00 H new HETATM 0 HE2 DGL A 6 25.807 10.730 -5.652 1.00 0.00 H new HETATM 0 HB3 DGL A 6 26.462 9.224 -2.559 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.545 7.740 -2.725 1.00 0.00 H new HETATM 0 HA DGL A 6 24.264 8.528 -0.585 1.00 0.00 H new ATOM 88 N PRO A 7 25.650 10.088 1.175 1.00 0.00 N ATOM 89 CA PRO A 7 26.058 11.352 1.763 1.00 0.00 C ATOM 90 C PRO A 7 27.541 11.700 1.816 1.00 0.00 C ATOM 91 O PRO A 7 27.988 12.787 2.183 1.00 0.00 O ATOM 92 CB PRO A 7 25.512 11.201 3.185 1.00 0.00 C ATOM 93 CG PRO A 7 24.282 10.295 3.184 1.00 0.00 C ATOM 94 CD PRO A 7 24.798 9.368 2.089 1.00 0.00 C ATOM 0 HA PRO A 7 25.687 12.170 1.145 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.280 10.783 3.835 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.252 12.180 3.588 1.00 0.00 H new ATOM 0 HG2 PRO A 7 24.107 9.793 4.136 1.00 0.00 H new ATOM 0 HG3 PRO A 7 23.359 10.811 2.921 1.00 0.00 H new ATOM 0 HD2 PRO A 7 25.351 8.541 2.535 1.00 0.00 H new ATOM 0 HD3 PRO A 7 23.958 8.934 1.547 1.00 0.00 H new TER 102 PRO A 7