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 -84:sc= 1.21 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 7 DSN OG : rot -116:sc= 1.19 USER MOD Single : A 8 THR OG1 : rot -38:sc= 0.631 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 0.168 1.407 2.719 1.00 0.00 N HETATM 2 CB BAL A 1 1.565 1.043 2.886 1.00 0.00 C HETATM 3 CA BAL A 1 2.640 2.115 2.495 1.00 0.00 C HETATM 4 C BAL A 1 2.697 2.434 1.026 1.00 0.00 C HETATM 5 O BAL A 1 3.730 2.863 0.514 1.00 0.00 O HETATM 0 HB3 BAL A 1 1.753 0.146 2.295 1.00 0.00 H new HETATM 0 HB2 BAL A 1 1.721 0.775 3.931 1.00 0.00 H new HETATM 0 HA2 BAL A 1 2.436 3.033 3.046 1.00 0.00 H new HETATM 0 HA1 BAL A 1 3.620 1.762 2.816 1.00 0.00 H new ATOM 11 N ASP A 2 1.564 2.232 0.323 1.00 0.00 N ATOM 12 CA ASP A 2 1.353 2.363 -1.080 1.00 0.00 C ATOM 13 C ASP A 2 2.213 1.331 -1.752 1.00 0.00 C ATOM 14 O ASP A 2 2.542 0.304 -1.155 1.00 0.00 O ATOM 15 CB ASP A 2 1.466 3.820 -1.580 1.00 0.00 C ATOM 16 CG ASP A 2 0.745 4.009 -2.915 1.00 0.00 C ATOM 17 OD1 ASP A 2 1.429 4.335 -3.920 1.00 0.00 O ATOM 18 OD2 ASP A 2 -0.498 3.815 -2.945 1.00 0.00 O ATOM 0 H ASP A 2 0.708 1.946 0.797 1.00 0.00 H new ATOM 0 HA ASP A 2 0.321 2.149 -1.358 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.042 4.495 -0.837 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.517 4.088 -1.691 1.00 0.00 H new HETATM 24 N DTY A 3 2.530 1.491 -3.049 1.00 0.00 N HETATM 25 CA DTY A 3 3.379 0.562 -3.773 1.00 0.00 C HETATM 26 C DTY A 3 2.560 -0.606 -4.265 1.00 0.00 C HETATM 27 O DTY A 3 2.942 -1.343 -5.168 1.00 0.00 O HETATM 28 CB DTY A 3 4.113 1.215 -4.970 1.00 0.00 C HETATM 29 CG DTY A 3 4.874 2.414 -4.468 1.00 0.00 C HETATM 30 CD1 DTY A 3 5.995 2.254 -3.635 1.00 0.00 C HETATM 31 CD2 DTY A 3 4.421 3.713 -4.752 1.00 0.00 C HETATM 32 CE1 DTY A 3 6.629 3.370 -3.069 1.00 0.00 C HETATM 33 CE2 DTY A 3 5.038 4.828 -4.174 1.00 0.00 C HETATM 34 CZ DTY A 3 6.140 4.657 -3.323 1.00 0.00 C HETATM 35 OH DTY A 3 6.749 5.770 -2.706 1.00 0.00 O HETATM 0 HH DTY A 3 6.293 6.590 -2.987 1.00 0.00 H new HETATM 0 HE2 DTY A 3 4.662 5.829 -4.385 1.00 0.00 H new HETATM 0 HE1 DTY A 3 7.503 3.235 -2.431 1.00 0.00 H new HETATM 0 HD2 DTY A 3 3.579 3.854 -5.430 1.00 0.00 H new HETATM 0 HD1 DTY A 3 6.375 1.254 -3.427 1.00 0.00 H new HETATM 0 HB3 DTY A 3 4.794 0.500 -5.432 1.00 0.00 H new HETATM 0 HB2 DTY A 3 3.397 1.514 -5.736 1.00 0.00 H new HETATM 0 HA DTY A 3 4.143 0.226 -3.071 1.00 0.00 H new HETATM 45 N DSG A 4 1.403 -0.797 -3.603 1.00 0.00 N HETATM 46 CA DSG A 4 0.524 -1.923 -3.661 1.00 0.00 C HETATM 47 C DSG A 4 1.088 -2.923 -2.690 1.00 0.00 C HETATM 48 O DSG A 4 0.945 -4.127 -2.897 1.00 0.00 O HETATM 49 CB DSG A 4 -0.901 -1.484 -3.208 1.00 0.00 C HETATM 50 CG DSG A 4 -2.044 -2.502 -3.372 1.00 0.00 C HETATM 51 OD1 DSG A 4 -3.202 -2.065 -3.366 1.00 0.00 O HETATM 52 ND2 DSG A 4 -1.751 -3.823 -3.482 1.00 0.00 N HETATM 0 HD22 DSG A 4 -2.502 -4.505 -3.591 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -0.780 -4.134 -3.456 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.848 -1.204 -2.156 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -1.169 -0.585 -3.764 1.00 0.00 H new HETATM 0 HA DSG A 4 0.446 -2.339 -4.666 1.00 0.00 H new ATOM 59 N SER A 5 1.728 -2.444 -1.601 1.00 0.00 N ATOM 60 CA SER A 5 2.258 -3.296 -0.566 1.00 0.00 C ATOM 61 C SER A 5 1.120 -3.583 0.377 1.00 0.00 C ATOM 62 O SER A 5 0.777 -4.731 0.645 1.00 0.00 O ATOM 63 CB SER A 5 3.482 -2.663 0.158 1.00 0.00 C ATOM 64 OG SER A 5 3.227 -1.364 0.697 1.00 0.00 O ATOM 0 H SER A 5 1.881 -1.449 -1.434 1.00 0.00 H new ATOM 0 HA SER A 5 2.644 -4.221 -0.994 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.797 -3.325 0.965 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.313 -2.598 -0.544 1.00 0.00 H new ATOM 0 HG SER A 5 3.349 -0.689 -0.003 1.00 0.00 H new ATOM 70 N GLN A 6 0.482 -2.505 0.855 1.00 0.00 N ATOM 71 CA GLN A 6 -0.756 -2.501 1.559 1.00 0.00 C ATOM 72 C GLN A 6 -1.286 -1.240 0.967 1.00 0.00 C ATOM 73 O GLN A 6 -0.490 -0.471 0.419 1.00 0.00 O ATOM 74 CB GLN A 6 -0.634 -2.260 3.084 1.00 0.00 C ATOM 75 CG GLN A 6 0.219 -3.300 3.826 1.00 0.00 C ATOM 76 CD GLN A 6 0.297 -2.849 5.286 1.00 0.00 C ATOM 77 OE1 GLN A 6 -0.746 -2.606 5.904 1.00 0.00 O ATOM 78 NE2 GLN A 6 1.535 -2.698 5.838 1.00 0.00 N ATOM 0 H GLN A 6 0.862 -1.566 0.740 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.310 -3.435 1.472 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.205 -1.272 3.250 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.633 -2.251 3.519 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.228 -4.291 3.751 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.215 -3.366 3.388 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.368 -2.911 5.289 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.628 -2.372 6.800 1.00 0.00 H new HETATM 87 N DSN A 7 -2.605 -0.979 1.100 1.00 0.00 N HETATM 88 CA DSN A 7 -3.281 0.211 0.621 1.00 0.00 C HETATM 89 C DSN A 7 -2.582 1.465 1.074 1.00 0.00 C HETATM 90 O DSN A 7 -2.125 2.284 0.279 1.00 0.00 O HETATM 91 CB DSN A 7 -3.515 0.201 -0.901 1.00 0.00 C HETATM 92 OG DSN A 7 -4.227 -0.988 -1.240 1.00 0.00 O HETATM 0 HG DSN A 7 -3.670 -1.548 -1.820 1.00 0.00 H new HETATM 0 HB3 DSN A 7 -4.082 1.082 -1.203 1.00 0.00 H new HETATM 0 HB2 DSN A 7 -2.563 0.237 -1.431 1.00 0.00 H new HETATM 0 HA DSN A 7 -4.272 0.204 1.075 1.00 0.00 H new ATOM 98 N THR A 8 -2.449 1.595 2.408 1.00 0.00 N ATOM 99 CA THR A 8 -1.866 2.741 3.049 1.00 0.00 C ATOM 100 C THR A 8 -0.421 2.427 3.377 1.00 0.00 C ATOM 101 O THR A 8 0.180 3.102 4.211 1.00 0.00 O ATOM 102 CB THR A 8 -2.677 3.133 4.288 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.186 4.320 4.901 1.00 0.00 O ATOM 104 CG2 THR A 8 -2.768 1.989 5.324 1.00 0.00 C ATOM 0 H THR A 8 -2.757 0.879 3.065 1.00 0.00 H new ATOM 0 HA THR A 8 -1.888 3.603 2.382 1.00 0.00 H new ATOM 0 HB THR A 8 -3.686 3.333 3.927 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.207 4.325 4.866 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.353 2.321 6.182 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.249 1.123 4.869 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.765 1.715 5.653 1.00 0.00 H new TER 112 THR A 8