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 Set 1.1: A 5 SER OG : rot 114:sc= 1.24 USER MOD Set 1.2: A 6 GLN : amide:sc= 1 K(o=2.2,f=-3.8!) USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 7 DSN OG : rot -70:sc= 1.22 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.127 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 0.357 1.345 2.469 1.00 0.00 N HETATM 2 CB BAL A 1 1.786 1.117 2.447 1.00 0.00 C HETATM 3 CA BAL A 1 2.694 2.376 2.225 1.00 0.00 C HETATM 4 C BAL A 1 2.655 2.922 0.828 1.00 0.00 C HETATM 5 O BAL A 1 3.657 3.450 0.352 1.00 0.00 O HETATM 0 HB3 BAL A 1 2.004 0.396 1.659 1.00 0.00 H new HETATM 0 HB2 BAL A 1 2.072 0.653 3.391 1.00 0.00 H new HETATM 0 HA2 BAL A 1 2.386 3.159 2.918 1.00 0.00 H new HETATM 0 HA1 BAL A 1 3.723 2.117 2.473 1.00 0.00 H new ATOM 11 N ASP A 2 1.490 2.784 0.144 1.00 0.00 N ATOM 12 CA ASP A 2 1.307 2.876 -1.280 1.00 0.00 C ATOM 13 C ASP A 2 2.068 1.703 -1.855 1.00 0.00 C ATOM 14 O ASP A 2 2.248 0.689 -1.173 1.00 0.00 O ATOM 15 CB ASP A 2 1.650 4.285 -1.843 1.00 0.00 C ATOM 16 CG ASP A 2 1.116 4.582 -3.250 1.00 0.00 C ATOM 17 OD1 ASP A 2 0.387 3.728 -3.821 1.00 0.00 O ATOM 18 OD2 ASP A 2 1.439 5.683 -3.769 1.00 0.00 O ATOM 0 H ASP A 2 0.613 2.594 0.628 1.00 0.00 H new ATOM 0 HA ASP A 2 0.263 2.795 -1.584 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.257 5.036 -1.158 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.734 4.399 -1.853 1.00 0.00 H new HETATM 24 N DTY A 3 2.512 1.767 -3.123 1.00 0.00 N HETATM 25 CA DTY A 3 3.387 0.780 -3.728 1.00 0.00 C HETATM 26 C DTY A 3 2.537 -0.355 -4.223 1.00 0.00 C HETATM 27 O DTY A 3 2.445 -0.643 -5.413 1.00 0.00 O HETATM 28 CB DTY A 3 4.225 1.356 -4.898 1.00 0.00 C HETATM 29 CG DTY A 3 4.912 2.610 -4.427 1.00 0.00 C HETATM 30 CD1 DTY A 3 4.387 3.873 -4.756 1.00 0.00 C HETATM 31 CD2 DTY A 3 6.027 2.538 -3.574 1.00 0.00 C HETATM 32 CE1 DTY A 3 4.941 5.039 -4.216 1.00 0.00 C HETATM 33 CE2 DTY A 3 6.594 3.705 -3.043 1.00 0.00 C HETATM 34 CZ DTY A 3 6.043 4.955 -3.354 1.00 0.00 C HETATM 35 OH DTY A 3 6.597 6.121 -2.784 1.00 0.00 O HETATM 0 HH DTY A 3 7.354 5.877 -2.211 1.00 0.00 H new HETATM 0 HE2 DTY A 3 7.463 3.640 -2.388 1.00 0.00 H new HETATM 0 HE1 DTY A 3 4.516 6.011 -4.465 1.00 0.00 H new HETATM 0 HD2 DTY A 3 6.454 1.567 -3.323 1.00 0.00 H new HETATM 0 HD1 DTY A 3 3.540 3.944 -5.438 1.00 0.00 H new HETATM 0 HB3 DTY A 3 4.961 0.624 -5.232 1.00 0.00 H new HETATM 0 HB2 DTY A 3 3.583 1.574 -5.751 1.00 0.00 H new HETATM 0 HA DTY A 3 4.098 0.445 -2.973 1.00 0.00 H new HETATM 45 N DSG A 4 1.860 -0.979 -3.255 1.00 0.00 N HETATM 46 CA DSG A 4 0.815 -1.939 -3.427 1.00 0.00 C HETATM 47 C DSG A 4 1.137 -3.096 -2.537 1.00 0.00 C HETATM 48 O DSG A 4 0.844 -4.236 -2.885 1.00 0.00 O HETATM 49 CB DSG A 4 -0.547 -1.314 -3.012 1.00 0.00 C HETATM 50 CG DSG A 4 -1.721 -2.302 -3.029 1.00 0.00 C HETATM 51 OD1 DSG A 4 -2.387 -2.477 -2.001 1.00 0.00 O HETATM 52 ND2 DSG A 4 -1.993 -2.929 -4.204 1.00 0.00 N HETATM 0 HD22 DSG A 4 -2.765 -3.594 -4.261 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -1.426 -2.735 -5.029 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.452 -0.896 -2.010 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -0.774 -0.485 -3.683 1.00 0.00 H new HETATM 0 HA DSG A 4 0.740 -2.256 -4.467 1.00 0.00 H new ATOM 59 N SER A 5 1.737 -2.845 -1.355 1.00 0.00 N ATOM 60 CA SER A 5 1.955 -3.893 -0.395 1.00 0.00 C ATOM 61 C SER A 5 0.716 -3.955 0.455 1.00 0.00 C ATOM 62 O SER A 5 0.207 -5.023 0.786 1.00 0.00 O ATOM 63 CB SER A 5 3.208 -3.605 0.467 1.00 0.00 C ATOM 64 OG SER A 5 3.199 -2.285 1.008 1.00 0.00 O ATOM 0 H SER A 5 2.069 -1.926 -1.064 1.00 0.00 H new ATOM 0 HA SER A 5 2.136 -4.847 -0.891 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.261 -4.329 1.280 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.103 -3.741 -0.140 1.00 0.00 H new ATOM 0 HG SER A 5 3.115 -2.332 1.983 1.00 0.00 H new ATOM 70 N GLN A 6 0.208 -2.765 0.819 1.00 0.00 N ATOM 71 CA GLN A 6 -0.991 -2.582 1.561 1.00 0.00 C ATOM 72 C GLN A 6 -1.396 -1.285 0.954 1.00 0.00 C ATOM 73 O GLN A 6 -0.516 -0.571 0.462 1.00 0.00 O ATOM 74 CB GLN A 6 -0.795 -2.353 3.087 1.00 0.00 C ATOM 75 CG GLN A 6 -0.203 -3.552 3.864 1.00 0.00 C ATOM 76 CD GLN A 6 1.331 -3.614 3.774 1.00 0.00 C ATOM 77 OE1 GLN A 6 1.994 -2.689 3.286 1.00 0.00 O ATOM 78 NE2 GLN A 6 1.914 -4.745 4.272 1.00 0.00 N ATOM 0 H GLN A 6 0.663 -1.884 0.580 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.662 -3.439 1.512 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.142 -1.492 3.228 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.759 -2.097 3.526 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.500 -3.484 4.911 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.624 -4.478 3.472 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.335 -5.486 4.666 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.929 -4.848 4.249 1.00 0.00 H new HETATM 87 N DSN A 7 -2.703 -0.934 1.000 1.00 0.00 N HETATM 88 CA DSN A 7 -3.258 0.330 0.547 1.00 0.00 C HETATM 89 C DSN A 7 -2.514 1.492 1.139 1.00 0.00 C HETATM 90 O DSN A 7 -2.056 2.405 0.453 1.00 0.00 O HETATM 91 CB DSN A 7 -3.363 0.465 -0.985 1.00 0.00 C HETATM 92 OG DSN A 7 -4.115 -0.626 -1.507 1.00 0.00 O HETATM 0 HG DSN A 7 -3.596 -1.453 -1.420 1.00 0.00 H new HETATM 0 HB3 DSN A 7 -3.842 1.409 -1.246 1.00 0.00 H new HETATM 0 HB2 DSN A 7 -2.367 0.480 -1.429 1.00 0.00 H new HETATM 0 HA DSN A 7 -4.285 0.341 0.912 1.00 0.00 H new ATOM 98 N THR A 8 -2.345 1.432 2.468 1.00 0.00 N ATOM 99 CA THR A 8 -1.712 2.410 3.285 1.00 0.00 C ATOM 100 C THR A 8 -0.224 2.172 3.366 1.00 0.00 C ATOM 101 O THR A 8 0.432 2.743 4.233 1.00 0.00 O ATOM 102 CB THR A 8 -2.336 2.281 4.663 1.00 0.00 C ATOM 103 OG1 THR A 8 -2.581 0.901 4.963 1.00 0.00 O ATOM 104 CG2 THR A 8 -3.689 3.023 4.625 1.00 0.00 C ATOM 0 H THR A 8 -2.678 0.636 3.011 1.00 0.00 H new ATOM 0 HA THR A 8 -1.852 3.408 2.870 1.00 0.00 H new ATOM 0 HB THR A 8 -1.670 2.696 5.419 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.982 0.826 5.854 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.170 2.953 5.601 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.522 4.071 4.377 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.332 2.570 3.870 1.00 0.00 H new TER 112 THR A 8