USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, 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 4 DSG H2 : 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 Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 62:sc= 0.522 USER MOD Single : A 6 GLN : amide:sc= 1.3 K(o=1.3,f=-4.1!) USER MOD Single : A 7 DSN OG : rot 47:sc= 1.29 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0645 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 -2.232 2.566 0.941 1.00 0.00 N HETATM 2 CB BAL A 1 -2.643 1.996 -0.321 1.00 0.00 C HETATM 3 CA BAL A 1 -1.620 0.985 -0.925 1.00 0.00 C HETATM 4 C BAL A 1 -0.358 1.624 -1.442 1.00 0.00 C HETATM 5 O BAL A 1 0.029 1.457 -2.597 1.00 0.00 O HETATM 0 HB3 BAL A 1 -2.806 2.802 -1.036 1.00 0.00 H new HETATM 0 HB2 BAL A 1 -3.600 1.492 -0.185 1.00 0.00 H new HETATM 0 HA2 BAL A 1 -1.357 0.251 -0.163 1.00 0.00 H new HETATM 0 HA1 BAL A 1 -2.100 0.442 -1.739 1.00 0.00 H new ATOM 11 N ASP A 2 0.366 2.354 -0.572 1.00 0.00 N ATOM 12 CA ASP A 2 1.568 3.054 -0.931 1.00 0.00 C ATOM 13 C ASP A 2 2.648 2.062 -0.631 1.00 0.00 C ATOM 14 O ASP A 2 3.142 1.976 0.492 1.00 0.00 O ATOM 15 CB ASP A 2 1.761 4.366 -0.121 1.00 0.00 C ATOM 16 CG ASP A 2 2.991 5.149 -0.594 1.00 0.00 C ATOM 17 OD1 ASP A 2 3.861 5.462 0.261 1.00 0.00 O ATOM 18 OD2 ASP A 2 3.069 5.444 -1.816 1.00 0.00 O ATOM 0 H ASP A 2 0.110 2.462 0.409 1.00 0.00 H new ATOM 0 HA ASP A 2 1.558 3.381 -1.971 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.872 4.989 -0.221 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.866 4.128 0.937 1.00 0.00 H new HETATM 24 N DTY A 3 2.980 1.244 -1.642 1.00 0.00 N HETATM 25 CA DTY A 3 3.842 0.108 -1.497 1.00 0.00 C HETATM 26 C DTY A 3 3.360 -0.881 -2.524 1.00 0.00 C HETATM 27 O DTY A 3 4.123 -1.754 -2.940 1.00 0.00 O HETATM 28 CB DTY A 3 5.346 0.404 -1.765 1.00 0.00 C HETATM 29 CG DTY A 3 5.934 1.204 -0.631 1.00 0.00 C HETATM 30 CD1 DTY A 3 6.061 2.603 -0.713 1.00 0.00 C HETATM 31 CD2 DTY A 3 6.331 0.558 0.554 1.00 0.00 C HETATM 32 CE1 DTY A 3 6.550 3.340 0.373 1.00 0.00 C HETATM 33 CE2 DTY A 3 6.825 1.291 1.640 1.00 0.00 C HETATM 34 CZ DTY A 3 6.928 2.686 1.553 1.00 0.00 C HETATM 35 OH DTY A 3 7.407 3.450 2.642 1.00 0.00 O HETATM 0 HH DTY A 3 7.627 2.854 3.388 1.00 0.00 H new HETATM 0 HE2 DTY A 3 7.129 0.777 2.552 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.637 4.424 0.300 1.00 0.00 H new HETATM 0 HD2 DTY A 3 6.253 -0.527 0.628 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.776 3.118 -1.630 1.00 0.00 H new HETATM 0 HB3 DTY A 3 5.893 -0.532 -1.880 1.00 0.00 H new HETATM 0 HB2 DTY A 3 5.454 0.953 -2.700 1.00 0.00 H new HETATM 0 HA DTY A 3 3.794 -0.243 -0.466 1.00 0.00 H new HETATM 0 H DTY A 3 2.238 1.235 -2.342 1.00 0.00 H new HETATM 45 N DSG A 4 2.076 -0.794 -2.948 1.00 0.00 N HETATM 46 CA DSG A 4 1.502 -1.779 -3.827 1.00 0.00 C HETATM 47 C DSG A 4 0.232 -2.120 -3.135 1.00 0.00 C HETATM 48 O DSG A 4 -0.741 -1.371 -3.169 1.00 0.00 O HETATM 49 CB DSG A 4 1.168 -1.304 -5.266 1.00 0.00 C HETATM 50 CG DSG A 4 0.565 -2.456 -6.096 1.00 0.00 C HETATM 51 OD1 DSG A 4 0.472 -3.606 -5.641 1.00 0.00 O HETATM 52 ND2 DSG A 4 0.141 -2.125 -7.348 1.00 0.00 N HETATM 0 HD22 DSG A 4 -0.268 -2.837 -7.953 1.00 0.00 H new HETATM 0 HD21 DSG A 4 0.233 -1.165 -7.680 1.00 0.00 H new HETATM 0 HB3 DSG A 4 0.465 -0.472 -5.225 1.00 0.00 H new HETATM 0 HB2 DSG A 4 2.072 -0.934 -5.751 1.00 0.00 H new HETATM 0 HA DSG A 4 2.215 -2.588 -3.985 1.00 0.00 H new HETATM 0 H DSG A 4 1.584 -0.521 -2.098 1.00 0.00 H new ATOM 59 N SER A 5 0.233 -3.280 -2.485 1.00 0.00 N ATOM 60 CA SER A 5 -0.923 -3.865 -1.882 1.00 0.00 C ATOM 61 C SER A 5 -0.532 -4.021 -0.447 1.00 0.00 C ATOM 62 O SER A 5 -0.955 -4.942 0.247 1.00 0.00 O ATOM 63 CB SER A 5 -1.210 -5.224 -2.544 1.00 0.00 C ATOM 64 OG SER A 5 -1.419 -5.036 -3.945 1.00 0.00 O ATOM 0 H SER A 5 1.075 -3.844 -2.369 1.00 0.00 H new ATOM 0 HA SER A 5 -1.830 -3.271 -1.992 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.375 -5.905 -2.378 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.090 -5.682 -2.092 1.00 0.00 H new ATOM 0 HG SER A 5 -0.604 -4.675 -4.352 1.00 0.00 H new ATOM 70 N GLN A 6 0.323 -3.088 0.014 1.00 0.00 N ATOM 71 CA GLN A 6 0.828 -2.979 1.338 1.00 0.00 C ATOM 72 C GLN A 6 0.947 -1.495 1.322 1.00 0.00 C ATOM 73 O GLN A 6 1.059 -0.925 0.231 1.00 0.00 O ATOM 74 CB GLN A 6 2.258 -3.544 1.590 1.00 0.00 C ATOM 75 CG GLN A 6 2.650 -4.784 0.749 1.00 0.00 C ATOM 76 CD GLN A 6 3.084 -4.374 -0.667 1.00 0.00 C ATOM 77 OE1 GLN A 6 2.420 -4.689 -1.661 1.00 0.00 O ATOM 78 NE2 GLN A 6 4.212 -3.612 -0.759 1.00 0.00 N ATOM 0 H GLN A 6 0.686 -2.354 -0.595 1.00 0.00 H new ATOM 0 HA GLN A 6 0.221 -3.505 2.075 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.981 -2.752 1.394 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.346 -3.802 2.645 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.462 -5.320 1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.805 -5.470 0.690 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.735 -3.371 0.083 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.532 -3.283 -1.670 1.00 0.00 H new HETATM 87 N DSN A 7 0.941 -0.845 2.493 1.00 0.00 N HETATM 88 CA DSN A 7 1.159 0.559 2.593 1.00 0.00 C HETATM 89 C DSN A 7 -0.039 0.996 3.342 1.00 0.00 C HETATM 90 O DSN A 7 -0.623 0.210 4.086 1.00 0.00 O HETATM 91 CB DSN A 7 2.461 0.945 3.316 1.00 0.00 C HETATM 92 OG DSN A 7 3.569 0.458 2.568 1.00 0.00 O HETATM 0 HG DSN A 7 3.449 0.684 1.622 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.526 2.028 3.422 1.00 0.00 H new HETATM 0 HB2 DSN A 7 2.472 0.525 4.322 1.00 0.00 H new HETATM 0 HA DSN A 7 1.285 1.031 1.619 1.00 0.00 H new ATOM 98 N THR A 8 -0.473 2.241 3.081 1.00 0.00 N ATOM 99 CA THR A 8 -1.807 2.705 3.305 1.00 0.00 C ATOM 100 C THR A 8 -2.613 2.139 2.158 1.00 0.00 C ATOM 101 O THR A 8 -3.505 1.313 2.335 1.00 0.00 O ATOM 102 CB THR A 8 -1.756 4.225 3.272 1.00 0.00 C ATOM 103 OG1 THR A 8 -0.843 4.671 2.258 1.00 0.00 O ATOM 104 CG2 THR A 8 -1.216 4.682 4.639 1.00 0.00 C ATOM 0 H THR A 8 0.137 2.961 2.694 1.00 0.00 H new ATOM 0 HA THR A 8 -2.246 2.400 4.255 1.00 0.00 H new ATOM 0 HB THR A 8 -2.745 4.631 3.061 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.821 5.651 2.246 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.161 5.770 4.663 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.883 4.335 5.428 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.221 4.265 4.795 1.00 0.00 H new TER 112 THR A 8