USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 69 hydrogens (39 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 Single : A 7 A2G O3 : rot 104:sc= 0.278 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.278 USER MOD Single : A 10 A2G O3 : rot 113:sc= 0.248 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.294 USER MOD Single : A 13 A2G O3 : rot 105:sc= 0.318 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.304 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 28.466 22.758 -10.387 1.00 0.00 C HETATM 2 O ACE A 0 28.980 22.504 -11.478 1.00 0.00 O HETATM 3 CH3 ACE A 0 27.964 21.693 -9.433 1.00 0.00 C HETATM 0 H1 ACE A 0 28.501 21.770 -8.487 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.898 21.835 -9.258 1.00 0.00 H new HETATM 0 H3 ACE A 0 28.132 20.707 -9.867 1.00 0.00 H new ATOM 7 N SER A 1 28.297 24.000 -9.928 1.00 0.00 N ATOM 8 CA SER A 1 28.713 25.171 -10.698 1.00 0.00 C ATOM 9 C SER A 1 28.921 26.379 -9.793 1.00 0.00 C ATOM 10 O SER A 1 28.194 26.568 -8.814 1.00 0.00 O ATOM 11 CB SER A 1 27.646 25.510 -11.730 1.00 0.00 C ATOM 12 OG SER A 1 26.452 25.840 -11.057 1.00 0.00 O ATOM 0 H SER A 1 27.874 24.219 -9.026 1.00 0.00 H new ATOM 0 HA SER A 1 29.656 24.933 -11.190 1.00 0.00 H new ATOM 0 HB2 SER A 1 27.973 26.345 -12.350 1.00 0.00 H new ATOM 0 HB3 SER A 1 27.482 24.663 -12.396 1.00 0.00 H new ATOM 17 N THR A 2 29.909 27.199 -10.133 1.00 0.00 N ATOM 18 CA THR A 2 30.206 28.402 -9.361 1.00 0.00 C ATOM 19 C THR A 2 29.536 29.629 -9.983 1.00 0.00 C ATOM 20 O THR A 2 28.665 29.505 -10.847 1.00 0.00 O ATOM 21 CB THR A 2 31.719 28.614 -9.273 1.00 0.00 C ATOM 22 OG1 THR A 2 32.307 28.430 -10.544 1.00 0.00 O ATOM 23 CG2 THR A 2 32.404 27.669 -8.308 1.00 0.00 C ATOM 0 H THR A 2 30.518 27.054 -10.938 1.00 0.00 H new ATOM 0 HA THR A 2 29.808 28.269 -8.355 1.00 0.00 H new ATOM 0 HB THR A 2 31.856 29.632 -8.908 1.00 0.00 H new ATOM 0 HG21 THR A 2 33.474 27.875 -8.295 1.00 0.00 H new ATOM 0 HG22 THR A 2 31.995 27.811 -7.308 1.00 0.00 H new ATOM 0 HG23 THR A 2 32.236 26.640 -8.626 1.00 0.00 H new ATOM 30 N THR A 3 29.951 30.810 -9.534 1.00 0.00 N ATOM 31 CA THR A 3 29.414 32.068 -10.021 1.00 0.00 C ATOM 32 C THR A 3 30.364 32.690 -11.032 1.00 0.00 C ATOM 33 O THR A 3 31.583 32.588 -10.890 1.00 0.00 O ATOM 34 CB THR A 3 29.220 33.010 -8.838 1.00 0.00 C ATOM 35 OG1 THR A 3 30.348 32.941 -7.984 1.00 0.00 O ATOM 36 CG2 THR A 3 28.015 32.660 -8.003 1.00 0.00 C ATOM 0 H THR A 3 30.672 30.917 -8.820 1.00 0.00 H new ATOM 0 HA THR A 3 28.458 31.891 -10.513 1.00 0.00 H new ATOM 0 HB THR A 3 29.083 34.006 -9.260 1.00 0.00 H new ATOM 0 HG21 THR A 3 27.928 33.365 -7.176 1.00 0.00 H new ATOM 0 HG22 THR A 3 27.118 32.712 -8.620 1.00 0.00 H new ATOM 0 HG23 THR A 3 28.127 31.650 -7.609 1.00 0.00 H new ATOM 43 N ALA A 4 29.810 33.334 -12.051 1.00 0.00 N ATOM 44 CA ALA A 4 30.622 33.964 -13.069 1.00 0.00 C ATOM 45 C ALA A 4 31.050 35.366 -12.631 1.00 0.00 C ATOM 46 O ALA A 4 31.331 35.596 -11.452 1.00 0.00 O ATOM 47 CB ALA A 4 29.858 33.992 -14.390 1.00 0.00 C ATOM 0 H ALA A 4 28.804 33.431 -12.189 1.00 0.00 H new ATOM 0 HA ALA A 4 31.533 33.383 -13.214 1.00 0.00 H new ATOM 0 HB1 ALA A 4 30.472 34.467 -15.155 1.00 0.00 H new ATOM 0 HB2 ALA A 4 29.622 32.973 -14.695 1.00 0.00 H new ATOM 0 HB3 ALA A 4 28.934 34.556 -14.264 1.00 0.00 H new ATOM 53 N VAL A 5 31.102 36.295 -13.579 1.00 0.00 N ATOM 54 CA VAL A 5 31.497 37.673 -13.291 1.00 0.00 C ATOM 55 C VAL A 5 30.287 38.550 -12.966 1.00 0.00 C ATOM 56 O VAL A 5 30.432 39.466 -12.129 1.00 0.00 O ATOM 57 CB VAL A 5 32.276 38.304 -14.469 1.00 0.00 C ATOM 58 CG1 VAL A 5 33.612 37.605 -14.666 1.00 0.00 C ATOM 59 CG2 VAL A 5 31.455 38.258 -15.754 1.00 0.00 C ATOM 60 OXT VAL A 5 29.204 38.315 -13.547 1.00 0.00 O ATOM 0 H VAL A 5 30.875 36.120 -14.558 1.00 0.00 H new ATOM 0 HA VAL A 5 32.149 37.627 -12.419 1.00 0.00 H new ATOM 0 HB VAL A 5 32.466 39.349 -14.224 1.00 0.00 H new ATOM 0 HG11 VAL A 5 34.144 38.064 -15.499 1.00 0.00 H new ATOM 0 HG12 VAL A 5 34.209 37.699 -13.759 1.00 0.00 H new ATOM 0 HG13 VAL A 5 33.442 36.550 -14.881 1.00 0.00 H new ATOM 0 HG21 VAL A 5 32.025 38.708 -16.567 1.00 0.00 H new ATOM 0 HG22 VAL A 5 31.225 37.222 -16.002 1.00 0.00 H new ATOM 0 HG23 VAL A 5 30.527 38.812 -15.613 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 24.847 24.954 -12.452 1.00 0.00 O HETATM 72 C1 A2G A 7 25.358 26.141 -11.896 1.00 0.00 C HETATM 73 C2 A2G A 7 24.325 26.826 -10.997 1.00 0.00 C HETATM 74 N2 A2G A 7 25.049 27.811 -10.202 1.00 0.00 N HETATM 75 C3 A2G A 7 23.587 25.845 -10.044 1.00 0.00 C HETATM 76 O3 A2G A 7 22.326 26.380 -9.722 1.00 0.00 O HETATM 77 C4 A2G A 7 23.374 24.430 -10.642 1.00 0.00 C HETATM 78 O4 A2G A 7 22.114 24.336 -11.377 1.00 0.00 O HETATM 79 C5 A2G A 7 24.579 23.974 -11.484 1.00 0.00 C HETATM 80 C6 A2G A 7 24.315 22.652 -12.202 1.00 0.00 C HETATM 81 C7 A2G A 7 24.938 29.121 -10.516 1.00 0.00 C HETATM 82 O7 A2G A 7 24.263 29.572 -11.434 1.00 0.00 O HETATM 83 C8 A2G A 7 25.758 30.031 -9.599 1.00 0.00 C HETATM 0 HO4 A2G A 7 22.276 24.512 -12.327 1.00 0.00 H new HETATM 0 HO3 A2G A 7 21.631 25.906 -10.225 1.00 0.00 H new HETATM 0 HN2 A2G A 7 25.632 27.515 -9.419 1.00 0.00 H new HETATM 0 H8B A2G A 7 25.421 29.909 -8.570 1.00 0.00 H new HETATM 0 H8A A2G A 7 26.812 29.764 -9.669 1.00 0.00 H new HETATM 0 H8 A2G A 7 25.626 31.069 -9.904 1.00 0.00 H new HETATM 0 H5 A2G A 7 25.422 23.832 -10.808 1.00 0.00 H new HETATM 0 H4 A2G A 7 23.301 23.735 -9.805 1.00 0.00 H new HETATM 0 H3 A2G A 7 24.224 25.732 -9.166 1.00 0.00 H new HETATM 0 H2 A2G A 7 23.556 27.271 -11.628 1.00 0.00 H new HETATM 96 O A2G A 10 34.412 29.389 -10.470 1.00 0.00 O HETATM 97 C1 A2G A 10 33.104 29.524 -10.974 1.00 0.00 C HETATM 98 C2 A2G A 10 33.130 29.488 -12.497 1.00 0.00 C HETATM 99 N2 A2G A 10 31.752 29.415 -12.961 1.00 0.00 N HETATM 100 C3 A2G A 10 33.894 28.260 -13.044 1.00 0.00 C HETATM 101 O3 A2G A 10 34.316 28.563 -14.353 1.00 0.00 O HETATM 102 C4 A2G A 10 35.146 27.865 -12.192 1.00 0.00 C HETATM 103 O4 A2G A 10 36.374 28.492 -12.673 1.00 0.00 O HETATM 104 C5 A2G A 10 34.922 28.097 -10.679 1.00 0.00 C HETATM 105 C6 A2G A 10 36.191 27.912 -9.833 1.00 0.00 C HETATM 106 C7 A2G A 10 31.289 30.351 -13.816 1.00 0.00 C HETATM 107 O7 A2G A 10 31.938 31.292 -14.257 1.00 0.00 O HETATM 108 C8 A2G A 10 29.826 30.129 -14.205 1.00 0.00 C HETATM 0 HO4 A2G A 10 36.535 29.320 -12.175 1.00 0.00 H new HETATM 0 HO3 A2G A 10 35.294 28.623 -14.376 1.00 0.00 H new HETATM 0 HN2 A2G A 10 31.141 28.663 -12.642 1.00 0.00 H new HETATM 0 H8B A2G A 10 29.721 29.157 -14.688 1.00 0.00 H new HETATM 0 H8A A2G A 10 29.203 30.159 -13.311 1.00 0.00 H new HETATM 0 H8 A2G A 10 29.510 30.912 -14.894 1.00 0.00 H new HETATM 0 H5 A2G A 10 34.211 27.338 -10.353 1.00 0.00 H new HETATM 0 H4 A2G A 10 35.280 26.792 -12.327 1.00 0.00 H new HETATM 0 H3 A2G A 10 33.213 27.409 -13.009 1.00 0.00 H new HETATM 0 H2 A2G A 10 33.641 30.382 -12.853 1.00 0.00 H new HETATM 121 O A2G A 13 30.067 34.627 -6.427 1.00 0.00 O HETATM 122 C1 A2G A 13 30.819 34.201 -7.538 1.00 0.00 C HETATM 123 C2 A2G A 13 32.287 34.025 -7.152 1.00 0.00 C HETATM 124 N2 A2G A 13 32.948 33.295 -8.222 1.00 0.00 N HETATM 125 C3 A2G A 13 32.486 33.226 -5.847 1.00 0.00 C HETATM 126 O3 A2G A 13 33.721 33.612 -5.293 1.00 0.00 O HETATM 127 C4 A2G A 13 31.369 33.435 -4.786 1.00 0.00 C HETATM 128 O4 A2G A 13 31.708 34.506 -3.852 1.00 0.00 O HETATM 129 C5 A2G A 13 29.977 33.646 -5.421 1.00 0.00 C HETATM 130 C6 A2G A 13 28.937 34.091 -4.393 1.00 0.00 C HETATM 131 C7 A2G A 13 33.812 33.943 -9.033 1.00 0.00 C HETATM 132 O7 A2G A 13 34.101 35.131 -8.956 1.00 0.00 O HETATM 133 C8 A2G A 13 34.428 33.032 -10.099 1.00 0.00 C HETATM 0 HO4 A2G A 13 31.319 35.349 -4.166 1.00 0.00 H new HETATM 0 HO3 A2G A 13 33.565 34.204 -4.528 1.00 0.00 H new HETATM 0 HN2 A2G A 13 32.761 32.302 -8.359 1.00 0.00 H new HETATM 0 H8B A2G A 13 34.973 32.222 -9.614 1.00 0.00 H new HETATM 0 H8A A2G A 13 33.637 32.615 -10.723 1.00 0.00 H new HETATM 0 H8 A2G A 13 35.113 33.610 -10.719 1.00 0.00 H new HETATM 0 H5 A2G A 13 29.657 32.690 -5.836 1.00 0.00 H new HETATM 0 H4 A2G A 13 31.307 32.509 -4.214 1.00 0.00 H new HETATM 0 H3 A2G A 13 32.452 32.169 -6.110 1.00 0.00 H new HETATM 0 H2 A2G A 13 32.702 35.021 -6.995 1.00 0.00 H new