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 Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 88:sc= 1.27 USER MOD Single : A 6 GLN : amide:sc= 0.997 K(o=1,f=-0.17) USER MOD Single : A 7 DSN OG : rot 180:sc= 0.288 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.16 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 0.331 1.405 2.845 1.00 0.00 N HETATM 2 CB BAL A 1 1.771 1.276 2.886 1.00 0.00 C HETATM 3 CA BAL A 1 2.594 2.499 2.374 1.00 0.00 C HETATM 4 C BAL A 1 2.594 2.652 0.881 1.00 0.00 C HETATM 5 O BAL A 1 3.638 2.931 0.294 1.00 0.00 O HETATM 0 HB3 BAL A 1 2.052 0.404 2.296 1.00 0.00 H new HETATM 0 HB2 BAL A 1 2.066 1.073 3.915 1.00 0.00 H new HETATM 0 HA2 BAL A 1 2.192 3.408 2.822 1.00 0.00 H new HETATM 0 HA1 BAL A 1 3.623 2.402 2.719 1.00 0.00 H new ATOM 11 N ASP A 2 1.415 2.482 0.236 1.00 0.00 N ATOM 12 CA ASP A 2 1.202 2.493 -1.184 1.00 0.00 C ATOM 13 C ASP A 2 2.009 1.366 -1.782 1.00 0.00 C ATOM 14 O ASP A 2 2.300 0.371 -1.112 1.00 0.00 O ATOM 15 CB ASP A 2 1.439 3.902 -1.802 1.00 0.00 C ATOM 16 CG ASP A 2 0.802 4.124 -3.179 1.00 0.00 C ATOM 17 OD1 ASP A 2 0.058 3.230 -3.664 1.00 0.00 O ATOM 18 OD2 ASP A 2 1.056 5.212 -3.762 1.00 0.00 O ATOM 0 H ASP A 2 0.548 2.325 0.750 1.00 0.00 H new ATOM 0 HA ASP A 2 0.157 2.304 -1.429 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.051 4.653 -1.114 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.513 4.070 -1.884 1.00 0.00 H new HETATM 24 N DTY A 3 2.366 1.442 -3.077 1.00 0.00 N HETATM 25 CA DTY A 3 3.336 0.546 -3.678 1.00 0.00 C HETATM 26 C DTY A 3 2.665 -0.711 -4.161 1.00 0.00 C HETATM 27 O DTY A 3 3.214 -1.478 -4.945 1.00 0.00 O HETATM 28 CB DTY A 3 4.095 1.198 -4.860 1.00 0.00 C HETATM 29 CG DTY A 3 4.587 2.558 -4.436 1.00 0.00 C HETATM 30 CD1 DTY A 3 5.469 2.693 -3.349 1.00 0.00 C HETATM 31 CD2 DTY A 3 4.096 3.719 -5.060 1.00 0.00 C HETATM 32 CE1 DTY A 3 5.830 3.960 -2.876 1.00 0.00 C HETATM 33 CE2 DTY A 3 4.463 4.986 -4.596 1.00 0.00 C HETATM 34 CZ DTY A 3 5.325 5.110 -3.499 1.00 0.00 C HETATM 35 OH DTY A 3 5.661 6.393 -3.016 1.00 0.00 O HETATM 0 HH DTY A 3 5.224 7.075 -3.568 1.00 0.00 H new HETATM 0 HE2 DTY A 3 4.078 5.879 -5.089 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.503 4.052 -2.024 1.00 0.00 H new HETATM 0 HD2 DTY A 3 3.423 3.630 -5.913 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.876 1.802 -2.870 1.00 0.00 H new HETATM 0 HB3 DTY A 3 4.934 0.571 -5.160 1.00 0.00 H new HETATM 0 HB2 DTY A 3 3.438 1.288 -5.725 1.00 0.00 H new HETATM 0 HA DTY A 3 4.062 0.310 -2.900 1.00 0.00 H new HETATM 45 N DSG A 4 1.445 -0.934 -3.640 1.00 0.00 N HETATM 46 CA DSG A 4 0.676 -2.146 -3.696 1.00 0.00 C HETATM 47 C DSG A 4 1.171 -3.042 -2.602 1.00 0.00 C HETATM 48 O DSG A 4 1.130 -4.263 -2.707 1.00 0.00 O HETATM 49 CB DSG A 4 -0.829 -1.825 -3.484 1.00 0.00 C HETATM 50 CG DSG A 4 -1.734 -3.062 -3.593 1.00 0.00 C HETATM 51 OD1 DSG A 4 -1.533 -3.922 -4.454 1.00 0.00 O HETATM 52 ND2 DSG A 4 -2.782 -3.119 -2.719 1.00 0.00 N HETATM 0 HD22 DSG A 4 -3.421 -3.914 -2.740 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -2.926 -2.366 -2.046 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.962 -1.371 -2.502 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -1.144 -1.087 -4.222 1.00 0.00 H new HETATM 0 HA DSG A 4 0.786 -2.631 -4.666 1.00 0.00 H new ATOM 59 N SER A 5 1.676 -2.440 -1.511 1.00 0.00 N ATOM 60 CA SER A 5 2.248 -3.188 -0.424 1.00 0.00 C ATOM 61 C SER A 5 1.084 -3.614 0.427 1.00 0.00 C ATOM 62 O SER A 5 0.828 -4.793 0.661 1.00 0.00 O ATOM 63 CB SER A 5 3.230 -2.312 0.385 1.00 0.00 C ATOM 64 OG SER A 5 4.034 -1.512 -0.480 1.00 0.00 O ATOM 0 H SER A 5 1.690 -1.429 -1.377 1.00 0.00 H new ATOM 0 HA SER A 5 2.820 -4.045 -0.780 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.673 -1.669 1.067 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.870 -2.947 0.997 1.00 0.00 H new ATOM 0 HG SER A 5 3.574 -0.666 -0.665 1.00 0.00 H new ATOM 70 N GLN A 6 0.315 -2.596 0.837 1.00 0.00 N ATOM 71 CA GLN A 6 -1.046 -2.641 1.262 1.00 0.00 C ATOM 72 C GLN A 6 -1.336 -1.226 0.860 1.00 0.00 C ATOM 73 O GLN A 6 -0.388 -0.473 0.604 1.00 0.00 O ATOM 74 CB GLN A 6 -1.305 -2.800 2.785 1.00 0.00 C ATOM 75 CG GLN A 6 -0.951 -4.184 3.376 1.00 0.00 C ATOM 76 CD GLN A 6 -1.873 -5.282 2.824 1.00 0.00 C ATOM 77 OE1 GLN A 6 -2.973 -5.499 3.341 1.00 0.00 O ATOM 78 NE2 GLN A 6 -1.409 -5.977 1.747 1.00 0.00 N ATOM 0 H GLN A 6 0.685 -1.646 0.874 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.617 -3.480 0.864 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.732 -2.040 3.315 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.358 -2.599 2.980 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.086 -4.426 3.143 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.034 -4.149 4.462 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.492 -5.760 1.356 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.979 -6.714 1.332 1.00 0.00 H new HETATM 87 N DSN A 7 -2.620 -0.823 0.796 1.00 0.00 N HETATM 88 CA DSN A 7 -3.045 0.497 0.369 1.00 0.00 C HETATM 89 C DSN A 7 -2.366 1.599 1.147 1.00 0.00 C HETATM 90 O DSN A 7 -1.852 2.566 0.589 1.00 0.00 O HETATM 91 CB DSN A 7 -2.886 0.733 -1.151 1.00 0.00 C HETATM 92 OG DSN A 7 -3.469 -0.347 -1.881 1.00 0.00 O HETATM 0 HG DSN A 7 -3.364 -0.186 -2.842 1.00 0.00 H new HETATM 0 HB3 DSN A 7 -3.363 1.672 -1.433 1.00 0.00 H new HETATM 0 HB2 DSN A 7 -1.830 0.824 -1.404 1.00 0.00 H new HETATM 0 HA DSN A 7 -4.112 0.532 0.588 1.00 0.00 H new ATOM 98 N THR A 8 -2.326 1.429 2.480 1.00 0.00 N ATOM 99 CA THR A 8 -1.841 2.358 3.455 1.00 0.00 C ATOM 100 C THR A 8 -0.339 2.319 3.578 1.00 0.00 C ATOM 101 O THR A 8 0.235 3.110 4.322 1.00 0.00 O ATOM 102 CB THR A 8 -2.475 1.968 4.780 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.710 0.552 4.815 1.00 0.00 O ATOM 104 CG2 THR A 8 -3.834 2.690 4.859 1.00 0.00 C ATOM 0 H THR A 8 -2.662 0.568 2.912 1.00 0.00 H new ATOM 0 HA THR A 8 -2.103 3.374 3.158 1.00 0.00 H new ATOM 0 HB THR A 8 -1.821 2.240 5.609 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.117 0.309 5.673 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.326 2.438 5.798 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.677 3.768 4.810 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.462 2.376 4.025 1.00 0.00 H new TER 112 THR A 8