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 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 Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 12:sc= 1.3 USER MOD Single : A 6 GLN : amide:sc= -0.364 X(o=-0.36,f=0) USER MOD Single : A 7 DSN OG : rot -74:sc= 1.27 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.034 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 -2.273 2.880 1.218 1.00 0.00 N HETATM 2 CB BAL A 1 -2.781 2.164 0.069 1.00 0.00 C HETATM 3 CA BAL A 1 -1.966 0.878 -0.299 1.00 0.00 C HETATM 4 C BAL A 1 -0.680 1.190 -1.012 1.00 0.00 C HETATM 5 O BAL A 1 -0.345 0.564 -2.015 1.00 0.00 O HETATM 0 HB3 BAL A 1 -2.786 2.835 -0.790 1.00 0.00 H new HETATM 0 HB2 BAL A 1 -3.816 1.882 0.260 1.00 0.00 H new HETATM 0 HA2 BAL A 1 -1.746 0.320 0.611 1.00 0.00 H new HETATM 0 HA1 BAL A 1 -2.578 0.233 -0.929 1.00 0.00 H new ATOM 11 N ASP A 2 0.084 2.173 -0.502 1.00 0.00 N ATOM 12 CA ASP A 2 1.169 2.810 -1.207 1.00 0.00 C ATOM 13 C ASP A 2 2.382 2.016 -0.847 1.00 0.00 C ATOM 14 O ASP A 2 2.846 2.070 0.293 1.00 0.00 O ATOM 15 CB ASP A 2 1.338 4.300 -0.797 1.00 0.00 C ATOM 16 CG ASP A 2 2.299 5.044 -1.731 1.00 0.00 C ATOM 17 OD1 ASP A 2 3.530 4.792 -1.652 1.00 0.00 O ATOM 18 OD2 ASP A 2 1.807 5.883 -2.533 1.00 0.00 O ATOM 0 H ASP A 2 -0.054 2.543 0.438 1.00 0.00 H new ATOM 0 HA ASP A 2 0.987 2.826 -2.282 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.366 4.792 -0.809 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.710 4.355 0.226 1.00 0.00 H new HETATM 24 N DTY A 3 2.873 1.214 -1.803 1.00 0.00 N HETATM 25 CA DTY A 3 3.754 0.110 -1.514 1.00 0.00 C HETATM 26 C DTY A 3 3.343 -0.896 -2.541 1.00 0.00 C HETATM 27 O DTY A 3 4.167 -1.635 -3.079 1.00 0.00 O HETATM 28 CB DTY A 3 5.264 0.415 -1.702 1.00 0.00 C HETATM 29 CG DTY A 3 5.751 1.318 -0.602 1.00 0.00 C HETATM 30 CD1 DTY A 3 5.958 0.806 0.691 1.00 0.00 C HETATM 31 CD2 DTY A 3 5.979 2.683 -0.837 1.00 0.00 C HETATM 32 CE1 DTY A 3 6.376 1.644 1.731 1.00 0.00 C HETATM 33 CE2 DTY A 3 6.398 3.527 0.201 1.00 0.00 C HETATM 34 CZ DTY A 3 6.597 3.007 1.488 1.00 0.00 C HETATM 35 OH DTY A 3 7.018 3.842 2.546 1.00 0.00 O HETATM 0 HH DTY A 3 7.129 4.758 2.216 1.00 0.00 H new HETATM 0 HE2 DTY A 3 6.569 4.586 0.008 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.530 1.237 2.730 1.00 0.00 H new HETATM 0 HD2 DTY A 3 5.829 3.091 -1.837 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.791 -0.254 0.885 1.00 0.00 H new HETATM 0 HB3 DTY A 3 5.834 -0.514 -1.699 1.00 0.00 H new HETATM 0 HB2 DTY A 3 5.430 0.887 -2.670 1.00 0.00 H new HETATM 0 HA DTY A 3 3.664 -0.190 -0.470 1.00 0.00 H new HETATM 0 H DTY A 3 2.197 1.142 -2.564 1.00 0.00 H new HETATM 45 N DSG A 4 2.039 -0.902 -2.888 1.00 0.00 N HETATM 46 CA DSG A 4 1.587 -1.516 -4.115 1.00 0.00 C HETATM 47 C DSG A 4 1.081 -2.878 -3.769 1.00 0.00 C HETATM 48 O DSG A 4 1.158 -3.803 -4.576 1.00 0.00 O HETATM 49 CB DSG A 4 0.447 -0.741 -4.831 1.00 0.00 C HETATM 50 CG DSG A 4 0.906 0.674 -5.226 1.00 0.00 C HETATM 51 OD1 DSG A 4 1.544 1.401 -4.452 1.00 0.00 O HETATM 52 ND2 DSG A 4 0.560 1.087 -6.481 1.00 0.00 N HETATM 0 HD22 DSG A 4 0.833 2.014 -6.806 1.00 0.00 H new HETATM 0 HD21 DSG A 4 0.029 0.468 -7.093 1.00 0.00 H new HETATM 0 HB3 DSG A 4 0.134 -1.287 -5.721 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -0.421 -0.676 -4.175 1.00 0.00 H new HETATM 0 HA DSG A 4 2.431 -1.529 -4.804 1.00 0.00 H new ATOM 59 N SER A 5 0.560 -3.034 -2.541 1.00 0.00 N ATOM 60 CA SER A 5 -0.010 -4.260 -2.050 1.00 0.00 C ATOM 61 C SER A 5 -0.555 -3.876 -0.716 1.00 0.00 C ATOM 62 O SER A 5 -1.734 -4.065 -0.432 1.00 0.00 O ATOM 63 CB SER A 5 1.009 -5.412 -1.860 1.00 0.00 C ATOM 64 OG SER A 5 1.368 -5.961 -3.122 1.00 0.00 O ATOM 0 H SER A 5 0.532 -2.278 -1.857 1.00 0.00 H new ATOM 0 HA SER A 5 -0.737 -4.647 -2.764 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.898 -5.041 -1.350 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.579 -6.188 -1.227 1.00 0.00 H new ATOM 0 HG SER A 5 1.041 -5.377 -3.838 1.00 0.00 H new ATOM 70 N GLN A 6 0.311 -3.294 0.132 1.00 0.00 N ATOM 71 CA GLN A 6 -0.051 -2.777 1.413 1.00 0.00 C ATOM 72 C GLN A 6 0.733 -1.514 1.402 1.00 0.00 C ATOM 73 O GLN A 6 1.410 -1.237 0.411 1.00 0.00 O ATOM 74 CB GLN A 6 0.446 -3.618 2.608 1.00 0.00 C ATOM 75 CG GLN A 6 -0.073 -5.072 2.587 1.00 0.00 C ATOM 76 CD GLN A 6 0.543 -5.930 3.700 1.00 0.00 C ATOM 77 OE1 GLN A 6 0.834 -7.115 3.499 1.00 0.00 O ATOM 78 NE2 GLN A 6 0.733 -5.322 4.905 1.00 0.00 N ATOM 0 H GLN A 6 1.301 -3.180 -0.084 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.132 -2.721 1.541 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.536 -3.628 2.608 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.131 -3.140 3.536 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.158 -5.069 2.693 1.00 0.00 H new ATOM 0 HG3 GLN A 6 0.152 -5.521 1.620 1.00 0.00 H new ATOM 0 HE21 GLN A 6 0.479 -4.342 5.027 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.129 -5.847 5.684 1.00 0.00 H new HETATM 87 N DSN A 7 0.671 -0.733 2.494 1.00 0.00 N HETATM 88 CA DSN A 7 1.196 0.588 2.537 1.00 0.00 C HETATM 89 C DSN A 7 0.109 1.153 3.374 1.00 0.00 C HETATM 90 O DSN A 7 -0.514 0.393 4.118 1.00 0.00 O HETATM 91 CB DSN A 7 2.600 0.753 3.162 1.00 0.00 C HETATM 92 OG DSN A 7 3.103 2.059 2.898 1.00 0.00 O HETATM 0 HG DSN A 7 3.377 2.120 1.959 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.550 0.585 4.238 1.00 0.00 H new HETATM 0 HB2 DSN A 7 3.279 0.004 2.754 1.00 0.00 H new HETATM 0 HA DSN A 7 1.396 1.044 1.567 1.00 0.00 H new HETATM 0 H DSN A 7 -0.201 -0.951 2.977 1.00 0.00 H new ATOM 98 N THR A 8 -0.216 2.448 3.182 1.00 0.00 N ATOM 99 CA THR A 8 -1.499 3.000 3.514 1.00 0.00 C ATOM 100 C THR A 8 -2.444 2.436 2.474 1.00 0.00 C ATOM 101 O THR A 8 -3.246 1.547 2.750 1.00 0.00 O ATOM 102 CB THR A 8 -1.415 4.519 3.479 1.00 0.00 C ATOM 103 OG1 THR A 8 -0.629 4.960 2.366 1.00 0.00 O ATOM 104 CG2 THR A 8 -0.710 4.967 4.775 1.00 0.00 C ATOM 0 H THR A 8 0.430 3.130 2.785 1.00 0.00 H new ATOM 0 HA THR A 8 -1.845 2.743 4.515 1.00 0.00 H new ATOM 0 HB THR A 8 -2.416 4.940 3.388 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.589 5.939 2.361 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.630 6.054 4.788 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.288 4.635 5.637 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.287 4.529 4.817 1.00 0.00 H new TER 112 THR A 8