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 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 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 Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.384 USER MOD Single : A 6 GLN : amide:sc= 1.08 K(o=1.1,f=-0.061) USER MOD Single : A 7 DSN OG : rot 87:sc= 1.21 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0052 USER MOD ----------------------------------------------------------------- HETATM 1 N BAL A 1 -2.345 2.634 0.957 1.00 0.00 N HETATM 2 CB BAL A 1 -2.690 1.960 -0.269 1.00 0.00 C HETATM 3 CA BAL A 1 -1.604 0.958 -0.754 1.00 0.00 C HETATM 4 C BAL A 1 -0.359 1.627 -1.269 1.00 0.00 C HETATM 5 O BAL A 1 0.026 1.429 -2.419 1.00 0.00 O HETATM 0 HB3 BAL A 1 -2.860 2.704 -1.047 1.00 0.00 H new HETATM 0 HB2 BAL A 1 -3.629 1.425 -0.128 1.00 0.00 H new HETATM 0 HA2 BAL A 1 -1.337 0.296 0.070 1.00 0.00 H new HETATM 0 HA1 BAL A 1 -2.024 0.333 -1.542 1.00 0.00 H new ATOM 11 N ASP A 2 0.347 2.413 -0.422 1.00 0.00 N ATOM 12 CA ASP A 2 1.625 2.992 -0.760 1.00 0.00 C ATOM 13 C ASP A 2 2.639 1.889 -0.578 1.00 0.00 C ATOM 14 O ASP A 2 3.166 1.676 0.511 1.00 0.00 O ATOM 15 CB ASP A 2 2.004 4.222 0.115 1.00 0.00 C ATOM 16 CG ASP A 2 3.276 4.929 -0.377 1.00 0.00 C ATOM 17 OD1 ASP A 2 3.900 5.648 0.447 1.00 0.00 O ATOM 18 OD2 ASP A 2 3.631 4.771 -1.577 1.00 0.00 O ATOM 0 H ASP A 2 0.025 2.652 0.516 1.00 0.00 H new ATOM 0 HA ASP A 2 1.592 3.372 -1.781 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.176 4.931 0.116 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.148 3.899 1.146 1.00 0.00 H new HETATM 24 N DTY A 3 2.885 1.150 -1.669 1.00 0.00 N HETATM 25 CA DTY A 3 3.741 -0.003 -1.715 1.00 0.00 C HETATM 26 C DTY A 3 3.194 -0.848 -2.829 1.00 0.00 C HETATM 27 O DTY A 3 3.933 -1.572 -3.492 1.00 0.00 O HETATM 28 CB DTY A 3 5.216 0.328 -2.069 1.00 0.00 C HETATM 29 CG DTY A 3 5.870 1.079 -0.945 1.00 0.00 C HETATM 30 CD1 DTY A 3 6.129 0.423 0.269 1.00 0.00 C HETATM 31 CD2 DTY A 3 6.203 2.440 -1.068 1.00 0.00 C HETATM 32 CE1 DTY A 3 6.695 1.111 1.346 1.00 0.00 C HETATM 33 CE2 DTY A 3 6.774 3.134 0.007 1.00 0.00 C HETATM 34 CZ DTY A 3 7.021 2.467 1.216 1.00 0.00 C HETATM 35 OH DTY A 3 7.603 3.141 2.312 1.00 0.00 O HETATM 0 HH DTY A 3 7.774 4.075 2.069 1.00 0.00 H new HETATM 0 HE2 DTY A 3 7.026 4.190 -0.096 1.00 0.00 H new HETATM 0 HE1 DTY A 3 6.883 0.593 2.286 1.00 0.00 H new HETATM 0 HD2 DTY A 3 6.015 2.959 -2.008 1.00 0.00 H new HETATM 0 HD1 DTY A 3 5.886 -0.634 0.373 1.00 0.00 H new HETATM 0 HB3 DTY A 3 5.764 -0.593 -2.267 1.00 0.00 H new HETATM 0 HB2 DTY A 3 5.253 0.923 -2.982 1.00 0.00 H new HETATM 0 HA DTY A 3 3.752 -0.477 -0.733 1.00 0.00 H new HETATM 0 H DTY A 3 2.107 1.234 -2.324 1.00 0.00 H new HETATM 45 N DSG A 4 1.861 -0.786 -3.072 1.00 0.00 N HETATM 46 CA DSG A 4 1.228 -1.523 -4.156 1.00 0.00 C HETATM 47 C DSG A 4 0.559 -2.717 -3.547 1.00 0.00 C HETATM 48 O DSG A 4 -0.486 -3.170 -4.006 1.00 0.00 O HETATM 49 CB DSG A 4 0.131 -0.738 -4.924 1.00 0.00 C HETATM 50 CG DSG A 4 0.746 0.433 -5.692 1.00 0.00 C HETATM 51 OD1 DSG A 4 1.158 0.281 -6.847 1.00 0.00 O HETATM 52 ND2 DSG A 4 0.803 1.628 -5.035 1.00 0.00 N HETATM 0 HD22 DSG A 4 1.203 2.445 -5.496 1.00 0.00 H new HETATM 0 HD21 DSG A 4 0.446 1.704 -4.083 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -0.383 -1.404 -5.617 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -0.617 -0.368 -4.223 1.00 0.00 H new HETATM 0 HA DSG A 4 2.014 -1.758 -4.874 1.00 0.00 H new ATOM 59 N SER A 5 1.168 -3.262 -2.485 1.00 0.00 N ATOM 60 CA SER A 5 0.725 -4.416 -1.770 1.00 0.00 C ATOM 61 C SER A 5 -0.233 -3.955 -0.711 1.00 0.00 C ATOM 62 O SER A 5 -1.432 -4.231 -0.746 1.00 0.00 O ATOM 63 CB SER A 5 1.974 -5.049 -1.105 1.00 0.00 C ATOM 64 OG SER A 5 2.911 -4.033 -0.719 1.00 0.00 O ATOM 0 H SER A 5 2.027 -2.871 -2.099 1.00 0.00 H new ATOM 0 HA SER A 5 0.235 -5.141 -2.420 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.674 -5.626 -0.230 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.448 -5.744 -1.798 1.00 0.00 H new ATOM 0 HG SER A 5 3.692 -4.451 -0.300 1.00 0.00 H new ATOM 70 N GLN A 6 0.323 -3.234 0.269 1.00 0.00 N ATOM 71 CA GLN A 6 -0.358 -2.590 1.346 1.00 0.00 C ATOM 72 C GLN A 6 0.472 -1.349 1.425 1.00 0.00 C ATOM 73 O GLN A 6 1.104 -0.976 0.435 1.00 0.00 O ATOM 74 CB GLN A 6 -0.314 -3.358 2.693 1.00 0.00 C ATOM 75 CG GLN A 6 -0.971 -4.755 2.664 1.00 0.00 C ATOM 76 CD GLN A 6 -2.502 -4.656 2.623 1.00 0.00 C ATOM 77 OE1 GLN A 6 -3.144 -4.699 3.678 1.00 0.00 O ATOM 78 NE2 GLN A 6 -3.093 -4.543 1.400 1.00 0.00 N ATOM 0 H GLN A 6 1.332 -3.088 0.313 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.429 -2.473 1.178 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.726 -3.468 2.999 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.808 -2.755 3.455 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.618 -5.306 1.793 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.665 -5.320 3.544 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.519 -4.512 0.557 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.109 -4.490 1.328 1.00 0.00 H new HETATM 87 N DSN A 7 0.493 -0.677 2.588 1.00 0.00 N HETATM 88 CA DSN A 7 1.045 0.629 2.715 1.00 0.00 C HETATM 89 C DSN A 7 -0.053 1.181 3.542 1.00 0.00 C HETATM 90 O DSN A 7 -0.617 0.454 4.359 1.00 0.00 O HETATM 91 CB DSN A 7 2.429 0.713 3.381 1.00 0.00 C HETATM 92 OG DSN A 7 3.390 0.069 2.554 1.00 0.00 O HETATM 0 HG DSN A 7 3.739 0.709 1.899 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.707 1.755 3.537 1.00 0.00 H new HETATM 0 HB2 DSN A 7 2.402 0.240 4.363 1.00 0.00 H new HETATM 0 HA DSN A 7 1.283 1.137 1.780 1.00 0.00 H new HETATM 0 H DSN A 7 -0.399 -0.899 3.030 1.00 0.00 H new ATOM 98 N THR A 8 -0.478 2.416 3.212 1.00 0.00 N ATOM 99 CA THR A 8 -1.846 2.838 3.320 1.00 0.00 C ATOM 100 C THR A 8 -2.561 2.129 2.184 1.00 0.00 C ATOM 101 O THR A 8 -3.224 1.112 2.370 1.00 0.00 O ATOM 102 CB THR A 8 -1.886 4.352 3.152 1.00 0.00 C ATOM 103 OG1 THR A 8 -0.948 4.773 2.150 1.00 0.00 O ATOM 104 CG2 THR A 8 -1.482 4.986 4.497 1.00 0.00 C ATOM 0 H THR A 8 0.146 3.142 2.860 1.00 0.00 H new ATOM 0 HA THR A 8 -2.312 2.600 4.276 1.00 0.00 H new ATOM 0 HB THR A 8 -2.887 4.659 2.849 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.988 5.747 2.053 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.501 6.072 4.408 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.182 4.673 5.272 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.476 4.662 4.765 1.00 0.00 H new TER 112 THR A 8