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 -79:sc= 1.33 USER MOD Single : A 6 GLN : amide:sc= 0.929 K(o=0.93,f=-0.16) USER MOD Single : A 7 DSN OG : rot -171:sc= 1.23 USER MOD Single : A 8 THR OG1 : rot -29:sc= 0.673 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 0.257 1.501 2.957 1.00 0.00 N HETATM 2 CB BAL A 1 1.682 1.310 3.066 1.00 0.00 C HETATM 3 CA BAL A 1 2.559 2.450 2.468 1.00 0.00 C HETATM 4 C BAL A 1 2.612 2.456 0.966 1.00 0.00 C HETATM 5 O BAL A 1 3.700 2.486 0.392 1.00 0.00 O HETATM 0 HB3 BAL A 1 1.945 0.375 2.571 1.00 0.00 H new HETATM 0 HB2 BAL A 1 1.936 1.195 4.120 1.00 0.00 H new HETATM 0 HA2 BAL A 1 2.173 3.410 2.812 1.00 0.00 H new HETATM 0 HA1 BAL A 1 3.573 2.357 2.857 1.00 0.00 H new ATOM 11 N ASP A 2 1.437 2.458 0.293 1.00 0.00 N ATOM 12 CA ASP A 2 1.230 2.485 -1.117 1.00 0.00 C ATOM 13 C ASP A 2 1.938 1.356 -1.796 1.00 0.00 C ATOM 14 O ASP A 2 2.221 0.313 -1.201 1.00 0.00 O ATOM 15 CB ASP A 2 1.513 3.861 -1.758 1.00 0.00 C ATOM 16 CG ASP A 2 0.767 4.971 -1.013 1.00 0.00 C ATOM 17 OD1 ASP A 2 1.447 5.858 -0.431 1.00 0.00 O ATOM 18 OD2 ASP A 2 -0.492 4.943 -1.023 1.00 0.00 O ATOM 0 H ASP A 2 0.550 2.439 0.797 1.00 0.00 H new ATOM 0 HA ASP A 2 0.163 2.329 -1.277 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.584 4.062 -1.741 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.207 3.850 -2.804 1.00 0.00 H new HETATM 24 N DTY A 3 2.220 1.502 -3.105 1.00 0.00 N HETATM 25 CA DTY A 3 3.173 0.647 -3.771 1.00 0.00 C HETATM 26 C DTY A 3 2.545 -0.640 -4.237 1.00 0.00 C HETATM 27 O DTY A 3 3.071 -1.320 -5.115 1.00 0.00 O HETATM 28 CB DTY A 3 3.824 1.319 -5.009 1.00 0.00 C HETATM 29 CG DTY A 3 4.331 2.702 -4.680 1.00 0.00 C HETATM 30 CD1 DTY A 3 5.237 2.915 -3.624 1.00 0.00 C HETATM 31 CD2 DTY A 3 3.896 3.809 -5.432 1.00 0.00 C HETATM 32 CE1 DTY A 3 5.694 4.203 -3.327 1.00 0.00 C HETATM 33 CE2 DTY A 3 4.353 5.099 -5.138 1.00 0.00 C HETATM 34 CZ DTY A 3 5.258 5.298 -4.085 1.00 0.00 C HETATM 35 OH DTY A 3 5.744 6.591 -3.786 1.00 0.00 O HETATM 0 HH DTY A 3 5.347 7.240 -4.403 1.00 0.00 H new HETATM 0 HE2 DTY A 3 4.006 5.948 -5.727 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.391 4.356 -2.503 1.00 0.00 H new HETATM 0 HD2 DTY A 3 3.195 3.660 -6.253 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.586 2.068 -3.032 1.00 0.00 H new HETATM 0 HB3 DTY A 3 4.649 0.703 -5.368 1.00 0.00 H new HETATM 0 HB2 DTY A 3 3.096 1.379 -5.818 1.00 0.00 H new HETATM 0 HA DTY A 3 3.938 0.448 -3.020 1.00 0.00 H new HETATM 45 N DSG A 4 1.405 -1.011 -3.621 1.00 0.00 N HETATM 46 CA DSG A 4 0.799 -2.310 -3.744 1.00 0.00 C HETATM 47 C DSG A 4 1.407 -3.184 -2.698 1.00 0.00 C HETATM 48 O DSG A 4 1.467 -4.400 -2.859 1.00 0.00 O HETATM 49 CB DSG A 4 -0.729 -2.330 -3.485 1.00 0.00 C HETATM 50 CG DSG A 4 -1.469 -1.480 -4.519 1.00 0.00 C HETATM 51 OD1 DSG A 4 -1.989 -0.412 -4.171 1.00 0.00 O HETATM 52 ND2 DSG A 4 -1.524 -1.955 -5.795 1.00 0.00 N HETATM 0 HD22 DSG A 4 -2.007 -1.421 -6.517 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -1.082 -2.844 -6.028 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -1.095 -3.356 -3.523 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -0.937 -1.954 -2.483 1.00 0.00 H new HETATM 0 HA DSG A 4 0.968 -2.638 -4.770 1.00 0.00 H new ATOM 59 N SER A 5 1.848 -2.577 -1.577 1.00 0.00 N ATOM 60 CA SER A 5 2.297 -3.321 -0.428 1.00 0.00 C ATOM 61 C SER A 5 1.039 -3.683 0.324 1.00 0.00 C ATOM 62 O SER A 5 0.677 -4.849 0.467 1.00 0.00 O ATOM 63 CB SER A 5 3.315 -2.511 0.426 1.00 0.00 C ATOM 64 OG SER A 5 2.839 -1.222 0.821 1.00 0.00 O ATOM 0 H SER A 5 1.895 -1.564 -1.463 1.00 0.00 H new ATOM 0 HA SER A 5 2.849 -4.218 -0.709 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.565 -3.085 1.318 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.237 -2.389 -0.143 1.00 0.00 H new ATOM 0 HG SER A 5 2.928 -0.597 0.072 1.00 0.00 H new ATOM 70 N GLN A 6 0.316 -2.639 0.750 1.00 0.00 N ATOM 71 CA GLN A 6 -1.034 -2.627 1.217 1.00 0.00 C ATOM 72 C GLN A 6 -1.282 -1.190 0.886 1.00 0.00 C ATOM 73 O GLN A 6 -0.314 -0.451 0.688 1.00 0.00 O ATOM 74 CB GLN A 6 -1.249 -2.821 2.745 1.00 0.00 C ATOM 75 CG GLN A 6 -0.919 -4.224 3.295 1.00 0.00 C ATOM 76 CD GLN A 6 -1.905 -5.280 2.776 1.00 0.00 C ATOM 77 OE1 GLN A 6 -2.931 -5.553 3.407 1.00 0.00 O ATOM 78 NE2 GLN A 6 -1.578 -5.890 1.601 1.00 0.00 N ATOM 0 H GLN A 6 0.721 -1.703 0.769 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.650 -3.423 0.799 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.638 -2.090 3.275 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.290 -2.595 2.978 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.095 -4.499 3.006 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.946 -4.204 4.384 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.720 -5.632 1.114 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.192 -6.604 1.209 1.00 0.00 H new HETATM 87 N DSN A 7 -2.558 -0.758 0.812 1.00 0.00 N HETATM 88 CA DSN A 7 -2.941 0.563 0.357 1.00 0.00 C HETATM 89 C DSN A 7 -2.296 1.658 1.164 1.00 0.00 C HETATM 90 O DSN A 7 -1.701 2.588 0.627 1.00 0.00 O HETATM 91 CB DSN A 7 -2.649 0.779 -1.142 1.00 0.00 C HETATM 92 OG DSN A 7 -3.228 -0.277 -1.902 1.00 0.00 O HETATM 0 HG DSN A 7 -2.925 -0.215 -2.832 1.00 0.00 H new HETATM 0 HB3 DSN A 7 -3.054 1.738 -1.467 1.00 0.00 H new HETATM 0 HB2 DSN A 7 -1.573 0.814 -1.311 1.00 0.00 H new HETATM 0 HA DSN A 7 -4.019 0.617 0.506 1.00 0.00 H new ATOM 98 N THR A 8 -2.369 1.537 2.504 1.00 0.00 N ATOM 99 CA THR A 8 -1.915 2.551 3.424 1.00 0.00 C ATOM 100 C THR A 8 -0.424 2.417 3.677 1.00 0.00 C ATOM 101 O THR A 8 0.118 3.135 4.520 1.00 0.00 O ATOM 102 CB THR A 8 -2.703 2.483 4.729 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.361 3.540 5.619 1.00 0.00 O ATOM 104 CG2 THR A 8 -2.549 1.112 5.427 1.00 0.00 C ATOM 0 H THR A 8 -2.754 0.713 2.966 1.00 0.00 H new ATOM 0 HA THR A 8 -2.091 3.528 2.975 1.00 0.00 H new ATOM 0 HB THR A 8 -3.752 2.605 4.458 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.431 3.808 5.467 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.126 1.108 6.352 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.914 0.325 4.767 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.498 0.936 5.655 1.00 0.00 H new TER 112 THR A 8