USER MOD reduce.3.24.130724 H: found=0, std=0, add=46, 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 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 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0.356 X(o=0.36,f=0) USER MOD Single : A 7 DSN OG : rot -77:sc= 1.18 USER MOD Single : A 8 THR OG1 : rot -40:sc= 0.884 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 0.248 1.274 2.484 1.00 0.00 N HETATM 2 CB BAL A 1 1.632 0.874 2.643 1.00 0.00 C HETATM 3 CA BAL A 1 2.711 1.985 2.420 1.00 0.00 C HETATM 4 C BAL A 1 2.866 2.376 0.978 1.00 0.00 C HETATM 5 O BAL A 1 3.986 2.462 0.478 1.00 0.00 O HETATM 0 HB3 BAL A 1 1.833 0.059 1.948 1.00 0.00 H new HETATM 0 HB2 BAL A 1 1.758 0.474 3.649 1.00 0.00 H new HETATM 0 HA2 BAL A 1 2.442 2.866 3.002 1.00 0.00 H new HETATM 0 HA1 BAL A 1 3.670 1.633 2.800 1.00 0.00 H new ATOM 11 N ASP A 2 1.724 2.617 0.289 1.00 0.00 N ATOM 12 CA ASP A 2 1.582 2.793 -1.132 1.00 0.00 C ATOM 13 C ASP A 2 2.057 1.516 -1.774 1.00 0.00 C ATOM 14 O ASP A 2 1.979 0.449 -1.158 1.00 0.00 O ATOM 15 CB ASP A 2 2.233 4.107 -1.642 1.00 0.00 C ATOM 16 CG ASP A 2 1.765 4.492 -3.047 1.00 0.00 C ATOM 17 OD1 ASP A 2 0.530 4.651 -3.236 1.00 0.00 O ATOM 18 OD2 ASP A 2 2.634 4.614 -3.950 1.00 0.00 O ATOM 0 H ASP A 2 0.828 2.694 0.769 1.00 0.00 H new ATOM 0 HA ASP A 2 0.543 2.947 -1.422 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.998 4.916 -0.951 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.317 3.994 -1.643 1.00 0.00 H new HETATM 24 N DTY A 3 2.534 1.550 -3.035 1.00 0.00 N HETATM 25 CA DTY A 3 3.308 0.473 -3.624 1.00 0.00 C HETATM 26 C DTY A 3 2.403 -0.572 -4.212 1.00 0.00 C HETATM 27 O DTY A 3 2.649 -1.140 -5.271 1.00 0.00 O HETATM 28 CB DTY A 3 4.321 0.957 -4.693 1.00 0.00 C HETATM 29 CG DTY A 3 5.181 2.081 -4.157 1.00 0.00 C HETATM 30 CD1 DTY A 3 5.419 3.218 -4.948 1.00 0.00 C HETATM 31 CD2 DTY A 3 5.734 2.035 -2.860 1.00 0.00 C HETATM 32 CE1 DTY A 3 6.156 4.298 -4.448 1.00 0.00 C HETATM 33 CE2 DTY A 3 6.459 3.118 -2.353 1.00 0.00 C HETATM 34 CZ DTY A 3 6.667 4.255 -3.144 1.00 0.00 C HETATM 35 OH DTY A 3 7.378 5.360 -2.629 1.00 0.00 O HETATM 0 HH DTY A 3 7.662 5.167 -1.711 1.00 0.00 H new HETATM 0 HE2 DTY A 3 6.863 3.077 -1.341 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.332 5.173 -5.074 1.00 0.00 H new HETATM 0 HD2 DTY A 3 5.595 1.145 -2.246 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.025 3.259 -5.963 1.00 0.00 H new HETATM 0 HB3 DTY A 3 4.954 0.125 -5.002 1.00 0.00 H new HETATM 0 HB2 DTY A 3 3.785 1.296 -5.580 1.00 0.00 H new HETATM 0 HA DTY A 3 3.890 0.040 -2.810 1.00 0.00 H new HETATM 45 N DSG A 4 1.338 -0.855 -3.453 1.00 0.00 N HETATM 46 CA DSG A 4 0.478 -1.996 -3.522 1.00 0.00 C HETATM 47 C DSG A 4 1.031 -2.951 -2.507 1.00 0.00 C HETATM 48 O DSG A 4 0.876 -4.162 -2.634 1.00 0.00 O HETATM 49 CB DSG A 4 -0.971 -1.574 -3.145 1.00 0.00 C HETATM 50 CG DSG A 4 -1.964 -2.725 -2.919 1.00 0.00 C HETATM 51 OD1 DSG A 4 -2.686 -2.712 -1.911 1.00 0.00 O HETATM 52 ND2 DSG A 4 -2.038 -3.691 -3.871 1.00 0.00 N HETATM 0 HD22 DSG A 4 -2.685 -4.471 -3.757 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -1.446 -3.636 -4.700 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.930 -0.971 -2.238 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -1.360 -0.933 -3.936 1.00 0.00 H new HETATM 0 HA DSG A 4 0.438 -2.440 -4.517 1.00 0.00 H new ATOM 59 N SER A 5 1.702 -2.416 -1.468 1.00 0.00 N ATOM 60 CA SER A 5 2.295 -3.210 -0.433 1.00 0.00 C ATOM 61 C SER A 5 1.204 -3.509 0.554 1.00 0.00 C ATOM 62 O SER A 5 1.019 -4.643 0.993 1.00 0.00 O ATOM 63 CB SER A 5 3.433 -2.425 0.248 1.00 0.00 C ATOM 64 OG SER A 5 4.383 -2.000 -0.726 1.00 0.00 O ATOM 0 H SER A 5 1.835 -1.412 -1.344 1.00 0.00 H new ATOM 0 HA SER A 5 2.723 -4.129 -0.834 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.026 -1.560 0.773 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.921 -3.051 0.995 1.00 0.00 H new ATOM 0 HG SER A 5 5.102 -1.500 -0.286 1.00 0.00 H new ATOM 70 N GLN A 6 0.432 -2.465 0.895 1.00 0.00 N ATOM 71 CA GLN A 6 -0.862 -2.545 1.493 1.00 0.00 C ATOM 72 C GLN A 6 -1.381 -1.284 0.877 1.00 0.00 C ATOM 73 O GLN A 6 -0.569 -0.513 0.354 1.00 0.00 O ATOM 74 CB GLN A 6 -0.930 -2.395 3.041 1.00 0.00 C ATOM 75 CG GLN A 6 -0.406 -3.603 3.849 1.00 0.00 C ATOM 76 CD GLN A 6 1.071 -3.437 4.239 1.00 0.00 C ATOM 77 OE1 GLN A 6 1.401 -2.599 5.087 1.00 0.00 O ATOM 78 NE2 GLN A 6 1.971 -4.251 3.619 1.00 0.00 N ATOM 0 H GLN A 6 0.732 -1.502 0.743 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.358 -3.503 1.335 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.359 -1.512 3.329 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.966 -2.211 3.326 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.007 -3.725 4.750 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.526 -4.512 3.260 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.653 -4.928 2.925 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.963 -4.183 3.849 1.00 0.00 H new HETATM 87 N DSN A 7 -2.706 -1.014 0.947 1.00 0.00 N HETATM 88 CA DSN A 7 -3.332 0.224 0.511 1.00 0.00 C HETATM 89 C DSN A 7 -2.607 1.433 1.044 1.00 0.00 C HETATM 90 O DSN A 7 -2.157 2.302 0.302 1.00 0.00 O HETATM 91 CB DSN A 7 -3.512 0.342 -1.017 1.00 0.00 C HETATM 92 OG DSN A 7 -4.315 -0.736 -1.492 1.00 0.00 O HETATM 0 HG DSN A 7 -3.775 -1.553 -1.532 1.00 0.00 H new HETATM 0 HB3 DSN A 7 -3.981 1.294 -1.265 1.00 0.00 H new HETATM 0 HB2 DSN A 7 -2.540 0.328 -1.509 1.00 0.00 H new HETATM 0 HA DSN A 7 -4.335 0.190 0.936 1.00 0.00 H new HETATM 0 H2 DSN A 7 -3.095 -1.912 0.658 1.00 0.00 H new ATOM 98 N THR A 8 -2.440 1.469 2.378 1.00 0.00 N ATOM 99 CA THR A 8 -1.786 2.550 3.062 1.00 0.00 C ATOM 100 C THR A 8 -0.338 2.169 3.307 1.00 0.00 C ATOM 101 O THR A 8 0.280 2.691 4.234 1.00 0.00 O ATOM 102 CB THR A 8 -2.527 2.885 4.360 1.00 0.00 C ATOM 103 OG1 THR A 8 -1.915 3.961 5.062 1.00 0.00 O ATOM 104 CG2 THR A 8 -2.668 1.654 5.284 1.00 0.00 C ATOM 0 H THR A 8 -2.767 0.730 3.000 1.00 0.00 H new ATOM 0 HA THR A 8 -1.804 3.452 2.450 1.00 0.00 H new ATOM 0 HB THR A 8 -3.528 3.200 4.064 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.940 3.875 5.007 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.200 1.939 6.192 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.226 0.873 4.767 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.678 1.280 5.546 1.00 0.00 H new TER 112 THR A 8