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 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 180:sc= 0.0407 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 DSN OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -47:sc= 0.743 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 -2.126 2.054 0.844 1.00 0.00 N HETATM 2 CB BAL A 1 -2.294 2.352 -0.561 1.00 0.00 C HETATM 3 CA BAL A 1 -1.421 1.495 -1.526 1.00 0.00 C HETATM 4 C BAL A 1 0.024 1.917 -1.597 1.00 0.00 C HETATM 5 O BAL A 1 0.674 1.761 -2.632 1.00 0.00 O HETATM 0 HB3 BAL A 1 -2.062 3.405 -0.724 1.00 0.00 H new HETATM 0 HB2 BAL A 1 -3.343 2.212 -0.824 1.00 0.00 H new HETATM 0 HA2 BAL A 1 -1.468 0.453 -1.210 1.00 0.00 H new HETATM 0 HA1 BAL A 1 -1.851 1.544 -2.526 1.00 0.00 H new HETATM 0 H BAL A 1 -1.472 1.328 1.137 1.00 0.00 H new ATOM 11 N ASP A 2 0.584 2.439 -0.487 1.00 0.00 N ATOM 12 CA ASP A 2 1.959 2.872 -0.392 1.00 0.00 C ATOM 13 C ASP A 2 2.835 1.653 -0.271 1.00 0.00 C ATOM 14 O ASP A 2 3.221 1.236 0.819 1.00 0.00 O ATOM 15 CB ASP A 2 2.217 3.783 0.833 1.00 0.00 C ATOM 16 CG ASP A 2 1.356 5.041 0.722 1.00 0.00 C ATOM 17 OD1 ASP A 2 0.471 5.226 1.599 1.00 0.00 O ATOM 18 OD2 ASP A 2 1.568 5.823 -0.240 1.00 0.00 O ATOM 0 H ASP A 2 0.064 2.567 0.381 1.00 0.00 H new ATOM 0 HA ASP A 2 2.185 3.451 -1.288 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.982 3.248 1.753 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.272 4.054 0.882 1.00 0.00 H new HETATM 24 N DTY A 3 3.146 1.047 -1.427 1.00 0.00 N HETATM 25 CA DTY A 3 3.872 -0.190 -1.526 1.00 0.00 C HETATM 26 C DTY A 3 2.954 -1.192 -2.168 1.00 0.00 C HETATM 27 O DTY A 3 3.113 -2.400 -1.989 1.00 0.00 O HETATM 28 CB DTY A 3 5.113 -0.085 -2.452 1.00 0.00 C HETATM 29 CG DTY A 3 6.023 1.043 -2.029 1.00 0.00 C HETATM 30 CD1 DTY A 3 6.587 1.081 -0.741 1.00 0.00 C HETATM 31 CD2 DTY A 3 6.323 2.084 -2.928 1.00 0.00 C HETATM 32 CE1 DTY A 3 7.420 2.139 -0.357 1.00 0.00 C HETATM 33 CE2 DTY A 3 7.159 3.142 -2.548 1.00 0.00 C HETATM 34 CZ DTY A 3 7.708 3.171 -1.259 1.00 0.00 C HETATM 35 OH DTY A 3 8.550 4.230 -0.857 1.00 0.00 O HETATM 0 HH DTY A 3 8.653 4.865 -1.597 1.00 0.00 H new HETATM 0 HE2 DTY A 3 7.382 3.942 -3.254 1.00 0.00 H new HETATM 0 HE1 DTY A 3 7.845 2.159 0.646 1.00 0.00 H new HETATM 0 HD2 DTY A 3 5.900 2.067 -3.932 1.00 0.00 H new HETATM 0 HD1 DTY A 3 6.373 0.279 -0.035 1.00 0.00 H new HETATM 0 HB3 DTY A 3 5.664 -1.025 -2.433 1.00 0.00 H new HETATM 0 HB2 DTY A 3 4.789 0.073 -3.481 1.00 0.00 H new HETATM 0 HA DTY A 3 4.204 -0.464 -0.524 1.00 0.00 H new HETATM 45 N DSG A 4 1.970 -0.710 -2.962 1.00 0.00 N HETATM 46 CA DSG A 4 1.327 -1.451 -4.016 1.00 0.00 C HETATM 47 C DSG A 4 0.115 -2.048 -3.395 1.00 0.00 C HETATM 48 O DSG A 4 -0.997 -1.533 -3.499 1.00 0.00 O HETATM 49 CB DSG A 4 0.887 -0.599 -5.243 1.00 0.00 C HETATM 50 CG DSG A 4 2.101 -0.132 -6.060 1.00 0.00 C HETATM 51 OD1 DSG A 4 3.247 -0.469 -5.750 1.00 0.00 O HETATM 52 ND2 DSG A 4 1.839 0.665 -7.138 1.00 0.00 N HETATM 0 HD22 DSG A 4 2.605 1.006 -7.718 1.00 0.00 H new HETATM 0 HD21 DSG A 4 0.877 0.919 -7.363 1.00 0.00 H new HETATM 0 HB3 DSG A 4 0.223 -1.186 -5.877 1.00 0.00 H new HETATM 0 HB2 DSG A 4 0.320 0.267 -4.903 1.00 0.00 H new HETATM 0 HA DSG A 4 2.040 -2.174 -4.412 1.00 0.00 H new ATOM 59 N SER A 5 0.354 -3.174 -2.716 1.00 0.00 N ATOM 60 CA SER A 5 -0.623 -3.972 -2.031 1.00 0.00 C ATOM 61 C SER A 5 -0.488 -3.697 -0.560 1.00 0.00 C ATOM 62 O SER A 5 -1.391 -3.996 0.219 1.00 0.00 O ATOM 63 CB SER A 5 -0.363 -5.476 -2.300 1.00 0.00 C ATOM 64 OG SER A 5 1.037 -5.749 -2.388 1.00 0.00 O ATOM 0 H SER A 5 1.294 -3.561 -2.635 1.00 0.00 H new ATOM 0 HA SER A 5 -1.625 -3.725 -2.382 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.803 -6.073 -1.501 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.853 -5.773 -3.227 1.00 0.00 H new ATOM 0 HG SER A 5 1.174 -6.705 -2.556 1.00 0.00 H new ATOM 70 N GLN A 6 0.664 -3.128 -0.152 1.00 0.00 N ATOM 71 CA GLN A 6 0.960 -2.837 1.223 1.00 0.00 C ATOM 72 C GLN A 6 0.754 -1.363 1.398 1.00 0.00 C ATOM 73 O GLN A 6 0.375 -0.661 0.459 1.00 0.00 O ATOM 74 CB GLN A 6 2.422 -3.193 1.581 1.00 0.00 C ATOM 75 CG GLN A 6 2.741 -4.676 1.318 1.00 0.00 C ATOM 76 CD GLN A 6 4.220 -4.928 1.605 1.00 0.00 C ATOM 77 OE1 GLN A 6 4.580 -5.517 2.629 1.00 0.00 O ATOM 78 NE2 GLN A 6 5.099 -4.456 0.673 1.00 0.00 N ATOM 0 H GLN A 6 1.411 -2.863 -0.794 1.00 0.00 H new ATOM 0 HA GLN A 6 0.316 -3.427 1.875 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.099 -2.569 0.998 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.603 -2.965 2.631 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.122 -5.312 1.951 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.510 -4.933 0.284 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.753 -3.975 -0.157 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.102 -4.584 0.807 1.00 0.00 H new HETATM 87 N DSN A 7 1.004 -0.851 2.619 1.00 0.00 N HETATM 88 CA DSN A 7 0.882 0.542 2.924 1.00 0.00 C HETATM 89 C DSN A 7 -0.556 0.806 3.266 1.00 0.00 C HETATM 90 O DSN A 7 -1.339 -0.120 3.464 1.00 0.00 O HETATM 91 CB DSN A 7 1.863 0.954 4.043 1.00 0.00 C HETATM 92 OG DSN A 7 1.934 -0.056 5.050 1.00 0.00 O HETATM 0 HG DSN A 7 2.562 0.223 5.749 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.853 1.124 3.621 1.00 0.00 H new HETATM 0 HB2 DSN A 7 1.541 1.896 4.488 1.00 0.00 H new HETATM 0 HA DSN A 7 1.157 1.157 2.067 1.00 0.00 H new ATOM 98 N THR A 8 -0.960 2.094 3.241 1.00 0.00 N ATOM 99 CA THR A 8 -2.348 2.477 3.245 1.00 0.00 C ATOM 100 C THR A 8 -2.625 2.862 1.806 1.00 0.00 C ATOM 101 O THR A 8 -3.280 3.869 1.533 1.00 0.00 O ATOM 102 CB THR A 8 -2.634 3.599 4.258 1.00 0.00 C ATOM 103 OG1 THR A 8 -3.958 4.113 4.134 1.00 0.00 O ATOM 104 CG2 THR A 8 -1.610 4.753 4.161 1.00 0.00 C ATOM 0 H THR A 8 -0.315 2.883 3.218 1.00 0.00 H new ATOM 0 HA THR A 8 -3.012 1.677 3.573 1.00 0.00 H new ATOM 0 HB THR A 8 -2.536 3.139 5.241 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.155 4.284 3.189 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.855 5.520 4.896 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.609 4.369 4.357 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.643 5.185 3.161 1.00 0.00 H new TER 112 THR A 8