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 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 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= -0.0144 K(o=-0.014,f=-2.9) USER MOD Single : A 7 DSN OG : rot 59:sc= 1.22 USER MOD Single : A 8 THR OG1 : rot 50:sc= 0.261 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 -2.412 2.102 0.986 1.00 0.00 N HETATM 2 CB BAL A 1 -2.461 2.295 -0.431 1.00 0.00 C HETATM 3 CA BAL A 1 -1.515 1.292 -1.134 1.00 0.00 C HETATM 4 C BAL A 1 -0.137 1.832 -1.392 1.00 0.00 C HETATM 5 O BAL A 1 0.412 1.649 -2.477 1.00 0.00 O HETATM 0 HB3 BAL A 1 -2.170 3.316 -0.678 1.00 0.00 H new HETATM 0 HB2 BAL A 1 -3.481 2.158 -0.790 1.00 0.00 H new HETATM 0 HA2 BAL A 1 -1.434 0.394 -0.521 1.00 0.00 H new HETATM 0 HA1 BAL A 1 -1.960 0.992 -2.083 1.00 0.00 H new HETATM 0 H BAL A 1 -1.809 1.381 1.382 1.00 0.00 H new ATOM 11 N ASP A 2 0.486 2.469 -0.381 1.00 0.00 N ATOM 12 CA ASP A 2 1.848 2.956 -0.432 1.00 0.00 C ATOM 13 C ASP A 2 2.794 1.789 -0.282 1.00 0.00 C ATOM 14 O ASP A 2 3.350 1.555 0.793 1.00 0.00 O ATOM 15 CB ASP A 2 2.158 3.950 0.714 1.00 0.00 C ATOM 16 CG ASP A 2 1.235 5.163 0.627 1.00 0.00 C ATOM 17 OD1 ASP A 2 0.411 5.338 1.563 1.00 0.00 O ATOM 18 OD2 ASP A 2 1.342 5.924 -0.375 1.00 0.00 O ATOM 0 H ASP A 2 0.029 2.656 0.511 1.00 0.00 H new ATOM 0 HA ASP A 2 1.973 3.466 -1.387 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.031 3.456 1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.198 4.271 0.655 1.00 0.00 H new HETATM 24 N DTY A 3 2.963 1.029 -1.378 1.00 0.00 N HETATM 25 CA DTY A 3 3.666 -0.225 -1.413 1.00 0.00 C HETATM 26 C DTY A 3 3.163 -0.899 -2.660 1.00 0.00 C HETATM 27 O DTY A 3 3.925 -1.516 -3.399 1.00 0.00 O HETATM 28 CB DTY A 3 5.215 -0.113 -1.522 1.00 0.00 C HETATM 29 CG DTY A 3 5.844 0.132 -0.177 1.00 0.00 C HETATM 30 CD1 DTY A 3 5.782 -0.854 0.824 1.00 0.00 C HETATM 31 CD2 DTY A 3 6.521 1.333 0.100 1.00 0.00 C HETATM 32 CE1 DTY A 3 6.373 -0.645 2.076 1.00 0.00 C HETATM 33 CE2 DTY A 3 7.105 1.550 1.353 1.00 0.00 C HETATM 34 CZ DTY A 3 7.037 0.560 2.346 1.00 0.00 C HETATM 35 OH DTY A 3 7.659 0.782 3.596 1.00 0.00 O HETATM 0 HH DTY A 3 8.071 1.671 3.603 1.00 0.00 H new HETATM 0 HE2 DTY A 3 7.615 2.491 1.559 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.317 -1.419 2.841 1.00 0.00 H new HETATM 0 HD2 DTY A 3 6.592 2.102 -0.669 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.267 -1.793 0.622 1.00 0.00 H new HETATM 0 HB3 DTY A 3 5.618 -1.030 -1.952 1.00 0.00 H new HETATM 0 HB2 DTY A 3 5.476 0.699 -2.201 1.00 0.00 H new HETATM 0 HA DTY A 3 3.483 -0.755 -0.478 1.00 0.00 H new HETATM 0 H DTY A 3 2.298 1.262 -2.116 1.00 0.00 H new HETATM 45 N DSG A 4 1.849 -0.789 -2.944 1.00 0.00 N HETATM 46 CA DSG A 4 1.248 -1.485 -4.054 1.00 0.00 C HETATM 47 C DSG A 4 0.145 -2.244 -3.393 1.00 0.00 C HETATM 48 O DSG A 4 -1.027 -1.890 -3.510 1.00 0.00 O HETATM 49 CB DSG A 4 0.698 -0.547 -5.172 1.00 0.00 C HETATM 50 CG DSG A 4 0.330 -1.304 -6.462 1.00 0.00 C HETATM 51 OD1 DSG A 4 1.004 -1.128 -7.483 1.00 0.00 O HETATM 52 ND2 DSG A 4 -0.745 -2.143 -6.429 1.00 0.00 N HETATM 0 HD22 DSG A 4 -1.015 -2.659 -7.266 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -1.279 -2.254 -5.567 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.183 -0.024 -4.800 1.00 0.00 H new HETATM 0 HB2 DSG A 4 1.445 0.212 -5.403 1.00 0.00 H new HETATM 0 HA DSG A 4 1.971 -2.103 -4.586 1.00 0.00 H new ATOM 59 N SER A 5 0.508 -3.309 -2.650 1.00 0.00 N ATOM 60 CA SER A 5 -0.450 -4.184 -2.017 1.00 0.00 C ATOM 61 C SER A 5 -0.258 -4.084 -0.532 1.00 0.00 C ATOM 62 O SER A 5 -0.734 -4.925 0.228 1.00 0.00 O ATOM 63 CB SER A 5 -0.209 -5.662 -2.398 1.00 0.00 C ATOM 64 OG SER A 5 -0.134 -5.817 -3.809 1.00 0.00 O ATOM 0 H SER A 5 1.479 -3.571 -2.483 1.00 0.00 H new ATOM 0 HA SER A 5 -1.448 -3.885 -2.338 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.716 -6.014 -1.940 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.015 -6.280 -2.003 1.00 0.00 H new ATOM 0 HG SER A 5 0.021 -6.760 -4.027 1.00 0.00 H new ATOM 70 N GLN A 6 0.497 -3.067 -0.092 1.00 0.00 N ATOM 71 CA GLN A 6 0.914 -2.873 1.258 1.00 0.00 C ATOM 72 C GLN A 6 0.844 -1.397 1.315 1.00 0.00 C ATOM 73 O GLN A 6 0.697 -0.760 0.269 1.00 0.00 O ATOM 74 CB GLN A 6 2.394 -3.239 1.571 1.00 0.00 C ATOM 75 CG GLN A 6 2.769 -4.707 1.301 1.00 0.00 C ATOM 76 CD GLN A 6 3.023 -4.959 -0.193 1.00 0.00 C ATOM 77 OE1 GLN A 6 3.045 -4.047 -1.028 1.00 0.00 O ATOM 78 NE2 GLN A 6 3.225 -6.265 -0.534 1.00 0.00 N ATOM 0 H GLN A 6 0.837 -2.336 -0.717 1.00 0.00 H new ATOM 0 HA GLN A 6 0.322 -3.480 1.943 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.045 -2.598 0.977 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.595 -3.015 2.619 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.661 -4.966 1.871 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.967 -5.358 1.649 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.199 -6.989 0.184 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.402 -6.517 -1.507 1.00 0.00 H new HETATM 87 N DSN A 7 0.983 -0.830 2.524 1.00 0.00 N HETATM 88 CA DSN A 7 0.955 0.588 2.714 1.00 0.00 C HETATM 89 C DSN A 7 -0.425 0.909 3.173 1.00 0.00 C HETATM 90 O DSN A 7 -1.229 0.009 3.413 1.00 0.00 O HETATM 91 CB DSN A 7 2.058 1.092 3.658 1.00 0.00 C HETATM 92 OG DSN A 7 3.314 0.591 3.216 1.00 0.00 O HETATM 0 HG DSN A 7 3.481 0.891 2.298 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.072 2.182 3.672 1.00 0.00 H new HETATM 0 HB2 DSN A 7 1.860 0.763 4.678 1.00 0.00 H new HETATM 0 HA DSN A 7 1.178 1.114 1.786 1.00 0.00 H new ATOM 98 N THR A 8 -0.773 2.206 3.217 1.00 0.00 N ATOM 99 CA THR A 8 -2.146 2.627 3.281 1.00 0.00 C ATOM 100 C THR A 8 -2.416 3.088 1.887 1.00 0.00 C ATOM 101 O THR A 8 -2.551 4.276 1.604 1.00 0.00 O ATOM 102 CB THR A 8 -2.370 3.697 4.316 1.00 0.00 C ATOM 103 OG1 THR A 8 -1.466 4.788 4.152 1.00 0.00 O ATOM 104 CG2 THR A 8 -2.096 3.006 5.661 1.00 0.00 C ATOM 0 H THR A 8 -0.101 2.973 3.208 1.00 0.00 H new ATOM 0 HA THR A 8 -2.826 1.836 3.597 1.00 0.00 H new ATOM 0 HB THR A 8 -3.375 4.111 4.240 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.470 5.078 3.216 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.238 3.720 6.472 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.785 2.171 5.788 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.071 2.636 5.678 1.00 0.00 H new TER 112 THR A 8