USER MOD reduce.3.24.130724 H: found=0, std=0, add=45, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 50 hydrogens (25 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 BAL H2 : A 1 BAL N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 1 BAL H : A 1 BAL N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 3 DTY H2 : A 3 DTY N : A 2 ASP C :(H bumps) USER MOD NoAdj-H: A 3 DTY H : A 3 DTY N : A 2 ASP C :(H bumps) USER MOD NoAdj-H: A 4 DSG H2 : A 4 DSG N : A 3 DTY C :(H bumps) USER MOD NoAdj-H: A 4 DSG H : A 4 DSG N : A 3 DTY C :(H bumps) USER MOD NoAdj-H: A 7 DSN H2 : A 7 DSN N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 7 DSN H : A 7 DSN N : A 6 GLN C :(H bumps) USER MOD Set 1.1: A 6 GLN : amide:sc= 0.978 K(o=2.4,f=0.25) USER MOD Set 1.2: A 8 THR OG1 : rot 68:sc= 1.39 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 98:sc= 1.24 USER MOD Single : A 7 DSN OG : rot -55:sc= 1.2 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 0.332 1.229 2.651 1.00 0.00 N HETATM 2 CB BAL A 1 1.762 1.018 2.656 1.00 0.00 C HETATM 3 CA BAL A 1 2.621 2.275 2.315 1.00 0.00 C HETATM 4 C BAL A 1 2.636 2.588 0.847 1.00 0.00 C HETATM 5 O BAL A 1 3.695 2.876 0.291 1.00 0.00 O HETATM 0 HB3 BAL A 1 1.999 0.231 1.940 1.00 0.00 H new HETATM 0 HB2 BAL A 1 2.056 0.653 3.640 1.00 0.00 H new HETATM 0 HA2 BAL A 1 2.232 3.134 2.861 1.00 0.00 H new HETATM 0 HA1 BAL A 1 3.643 2.115 2.658 1.00 0.00 H new ATOM 11 N ASP A 2 1.452 2.529 0.190 1.00 0.00 N ATOM 12 CA ASP A 2 1.247 2.610 -1.228 1.00 0.00 C ATOM 13 C ASP A 2 1.995 1.467 -1.869 1.00 0.00 C ATOM 14 O ASP A 2 2.233 0.430 -1.234 1.00 0.00 O ATOM 15 CB ASP A 2 1.550 4.027 -1.791 1.00 0.00 C ATOM 16 CG ASP A 2 0.952 4.257 -3.182 1.00 0.00 C ATOM 17 OD1 ASP A 2 1.741 4.511 -4.131 1.00 0.00 O ATOM 18 OD2 ASP A 2 -0.296 4.160 -3.312 1.00 0.00 O ATOM 0 H ASP A 2 0.573 2.416 0.695 1.00 0.00 H new ATOM 0 HA ASP A 2 0.194 2.487 -1.482 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.158 4.777 -1.104 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.629 4.171 -1.837 1.00 0.00 H new HETATM 24 N DTY A 3 2.378 1.596 -3.155 1.00 0.00 N HETATM 25 CA DTY A 3 3.265 0.669 -3.818 1.00 0.00 C HETATM 26 C DTY A 3 2.427 -0.436 -4.399 1.00 0.00 C HETATM 27 O DTY A 3 2.367 -0.678 -5.601 1.00 0.00 O HETATM 28 CB DTY A 3 4.134 1.328 -4.922 1.00 0.00 C HETATM 29 CG DTY A 3 4.822 2.585 -4.427 1.00 0.00 C HETATM 30 CD1 DTY A 3 4.957 3.678 -5.304 1.00 0.00 C HETATM 31 CD2 DTY A 3 5.313 2.720 -3.111 1.00 0.00 C HETATM 32 CE1 DTY A 3 5.527 4.881 -4.871 1.00 0.00 C HETATM 33 CE2 DTY A 3 5.864 3.928 -2.669 1.00 0.00 C HETATM 34 CZ DTY A 3 5.968 5.014 -3.549 1.00 0.00 C HETATM 35 OH DTY A 3 6.502 6.245 -3.110 1.00 0.00 O HETATM 0 HH DTY A 3 6.760 6.172 -2.167 1.00 0.00 H new HETATM 0 HE2 DTY A 3 6.212 4.024 -1.641 1.00 0.00 H new HETATM 0 HE1 DTY A 3 5.628 5.716 -5.565 1.00 0.00 H new HETATM 0 HD2 DTY A 3 5.262 1.871 -2.429 1.00 0.00 H new HETATM 0 HD1 DTY A 3 4.613 3.586 -6.334 1.00 0.00 H new HETATM 0 HB3 DTY A 3 4.884 0.616 -5.267 1.00 0.00 H new HETATM 0 HB2 DTY A 3 3.507 1.571 -5.780 1.00 0.00 H new HETATM 0 HA DTY A 3 3.971 0.286 -3.081 1.00 0.00 H new HETATM 45 N DSG A 4 1.739 -1.099 -3.466 1.00 0.00 N HETATM 46 CA DSG A 4 0.816 -2.179 -3.597 1.00 0.00 C HETATM 47 C DSG A 4 1.344 -3.095 -2.552 1.00 0.00 C HETATM 48 O DSG A 4 1.658 -4.248 -2.824 1.00 0.00 O HETATM 49 CB DSG A 4 -0.636 -1.696 -3.303 1.00 0.00 C HETATM 50 CG DSG A 4 -1.643 -2.767 -2.842 1.00 0.00 C HETATM 51 OD1 DSG A 4 -2.444 -2.472 -1.945 1.00 0.00 O HETATM 52 ND2 DSG A 4 -1.614 -3.984 -3.450 1.00 0.00 N HETATM 0 HD22 DSG A 4 -2.269 -4.712 -3.165 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -0.937 -4.168 -4.191 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.588 -0.922 -2.537 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -1.028 -1.227 -4.206 1.00 0.00 H new HETATM 0 HA DSG A 4 0.745 -2.632 -4.586 1.00 0.00 H new ATOM 59 N SER A 5 1.484 -2.559 -1.331 1.00 0.00 N ATOM 60 CA SER A 5 2.149 -3.237 -0.254 1.00 0.00 C ATOM 61 C SER A 5 1.025 -3.526 0.689 1.00 0.00 C ATOM 62 O SER A 5 0.744 -4.658 1.065 1.00 0.00 O ATOM 63 CB SER A 5 3.214 -2.324 0.404 1.00 0.00 C ATOM 64 OG SER A 5 3.898 -1.547 -0.576 1.00 0.00 O ATOM 0 H SER A 5 1.130 -1.636 -1.081 1.00 0.00 H new ATOM 0 HA SER A 5 2.691 -4.129 -0.568 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.735 -1.664 1.127 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.930 -2.934 0.955 1.00 0.00 H new ATOM 0 HG SER A 5 3.505 -0.650 -0.615 1.00 0.00 H new ATOM 70 N GLN A 6 0.312 -2.438 1.018 1.00 0.00 N ATOM 71 CA GLN A 6 -1.035 -2.404 1.476 1.00 0.00 C ATOM 72 C GLN A 6 -1.388 -1.165 0.711 1.00 0.00 C ATOM 73 O GLN A 6 -0.475 -0.526 0.173 1.00 0.00 O ATOM 74 CB GLN A 6 -1.200 -2.044 2.974 1.00 0.00 C ATOM 75 CG GLN A 6 -0.426 -2.938 3.950 1.00 0.00 C ATOM 76 CD GLN A 6 -0.302 -2.175 5.274 1.00 0.00 C ATOM 77 OE1 GLN A 6 -1.133 -1.310 5.589 1.00 0.00 O ATOM 78 NE2 GLN A 6 0.781 -2.477 6.039 1.00 0.00 N ATOM 0 H GLN A 6 0.716 -1.503 0.957 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.581 -3.339 1.355 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.881 -1.012 3.120 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.259 -2.089 3.227 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.947 -3.884 4.100 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.560 -3.177 3.551 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.435 -3.198 5.735 1.00 0.00 H new ATOM 0 HE22 GLN A 6 0.939 -1.983 6.917 1.00 0.00 H new HETATM 87 N DSN A 7 -2.670 -0.742 0.727 1.00 0.00 N HETATM 88 CA DSN A 7 -3.087 0.582 0.304 1.00 0.00 C HETATM 89 C DSN A 7 -2.353 1.612 1.127 1.00 0.00 C HETATM 90 O DSN A 7 -1.712 2.532 0.620 1.00 0.00 O HETATM 91 CB DSN A 7 -2.942 0.834 -1.212 1.00 0.00 C HETATM 92 OG DSN A 7 -3.667 -0.156 -1.937 1.00 0.00 O HETATM 0 HG DSN A 7 -3.367 -1.048 -1.662 1.00 0.00 H new HETATM 0 HB3 DSN A 7 -3.315 1.827 -1.462 1.00 0.00 H new HETATM 0 HB2 DSN A 7 -1.890 0.808 -1.495 1.00 0.00 H new HETATM 0 HA DSN A 7 -4.159 0.664 0.483 1.00 0.00 H new ATOM 98 N THR A 8 -2.378 1.391 2.456 1.00 0.00 N ATOM 99 CA THR A 8 -1.778 2.161 3.502 1.00 0.00 C ATOM 100 C THR A 8 -0.290 1.928 3.620 1.00 0.00 C ATOM 101 O THR A 8 0.332 2.385 4.575 1.00 0.00 O ATOM 102 CB THR A 8 -2.478 1.746 4.790 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.889 0.373 4.718 1.00 0.00 O ATOM 104 CG2 THR A 8 -3.747 2.611 4.904 1.00 0.00 C ATOM 0 H THR A 8 -2.874 0.584 2.834 1.00 0.00 H new ATOM 0 HA THR A 8 -1.895 3.224 3.290 1.00 0.00 H new ATOM 0 HB THR A 8 -1.806 1.873 5.639 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.098 -0.206 4.718 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.285 2.349 5.815 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.468 3.664 4.937 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.388 2.433 4.040 1.00 0.00 H new TER 112 THR A 8