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 100:sc= 0.259 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.243 USER MOD Single : A 10 A2G O3 : rot 111:sc= 0.256 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.274 USER MOD Single : A 13 A2G O3 : rot 105:sc= 0.218 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.231 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -18.616 0.262 -34.505 1.00 0.00 C HETATM 2 O ACE A 0 -19.298 -0.479 -33.794 1.00 0.00 O HETATM 3 CH3 ACE A 0 -17.852 -0.225 -35.722 1.00 0.00 C HETATM 0 H1 ACE A 0 -18.209 0.299 -36.609 1.00 0.00 H new HETATM 0 H2 ACE A 0 -16.789 -0.028 -35.587 1.00 0.00 H new HETATM 0 H3 ACE A 0 -18.009 -1.296 -35.846 1.00 0.00 H new ATOM 7 N SER A 1 -18.479 1.570 -34.283 1.00 0.00 N ATOM 8 CA SER A 1 -19.138 2.238 -33.161 1.00 0.00 C ATOM 9 C SER A 1 -19.280 3.729 -33.435 1.00 0.00 C ATOM 10 O SER A 1 -18.389 4.346 -34.023 1.00 0.00 O ATOM 11 CB SER A 1 -18.324 2.041 -31.880 1.00 0.00 C ATOM 12 OG SER A 1 -16.988 2.468 -32.084 1.00 0.00 O ATOM 0 H SER A 1 -17.916 2.189 -34.867 1.00 0.00 H new ATOM 0 HA SER A 1 -20.128 1.799 -33.038 1.00 0.00 H new ATOM 0 HB2 SER A 1 -18.774 2.605 -31.063 1.00 0.00 H new ATOM 0 HB3 SER A 1 -18.338 0.991 -31.588 1.00 0.00 H new ATOM 17 N THR A 2 -20.396 4.307 -33.001 1.00 0.00 N ATOM 18 CA THR A 2 -20.631 5.732 -33.194 1.00 0.00 C ATOM 19 C THR A 2 -20.218 6.517 -31.944 1.00 0.00 C ATOM 20 O THR A 2 -19.454 6.018 -31.114 1.00 0.00 O ATOM 21 CB THR A 2 -22.097 5.997 -33.571 1.00 0.00 C ATOM 22 OG1 THR A 2 -22.967 5.254 -32.748 1.00 0.00 O ATOM 23 CG2 THR A 2 -22.419 5.630 -35.001 1.00 0.00 C ATOM 0 H THR A 2 -21.146 3.814 -32.517 1.00 0.00 H new ATOM 0 HA THR A 2 -20.014 6.078 -34.023 1.00 0.00 H new ATOM 0 HB THR A 2 -22.238 7.070 -33.438 1.00 0.00 H new ATOM 0 HG21 THR A 2 -23.469 5.841 -35.203 1.00 0.00 H new ATOM 0 HG22 THR A 2 -21.795 6.215 -35.676 1.00 0.00 H new ATOM 0 HG23 THR A 2 -22.226 4.569 -35.157 1.00 0.00 H new ATOM 30 N THR A 3 -20.695 7.752 -31.837 1.00 0.00 N ATOM 31 CA THR A 3 -20.363 8.637 -30.733 1.00 0.00 C ATOM 32 C THR A 3 -21.480 8.691 -29.702 1.00 0.00 C ATOM 33 O THR A 3 -22.601 8.251 -29.959 1.00 0.00 O ATOM 34 CB THR A 3 -20.144 10.028 -31.318 1.00 0.00 C ATOM 35 OG1 THR A 3 -21.059 10.215 -32.381 1.00 0.00 O ATOM 36 CG2 THR A 3 -18.760 10.223 -31.888 1.00 0.00 C ATOM 0 H THR A 3 -21.328 8.168 -32.521 1.00 0.00 H new ATOM 0 HA THR A 3 -19.471 8.268 -30.226 1.00 0.00 H new ATOM 0 HB THR A 3 -20.282 10.739 -30.504 1.00 0.00 H new ATOM 0 HG21 THR A 3 -18.670 11.233 -32.288 1.00 0.00 H new ATOM 0 HG22 THR A 3 -18.019 10.077 -31.102 1.00 0.00 H new ATOM 0 HG23 THR A 3 -18.590 9.500 -32.686 1.00 0.00 H new ATOM 43 N ALA A 4 -21.170 9.252 -28.541 1.00 0.00 N ATOM 44 CA ALA A 4 -22.152 9.386 -27.480 1.00 0.00 C ATOM 45 C ALA A 4 -21.809 10.551 -26.555 1.00 0.00 C ATOM 46 O ALA A 4 -20.783 10.530 -25.871 1.00 0.00 O ATOM 47 CB ALA A 4 -22.247 8.097 -26.677 1.00 0.00 C ATOM 0 H ALA A 4 -20.247 9.620 -28.313 1.00 0.00 H new ATOM 0 HA ALA A 4 -23.117 9.589 -27.944 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -22.988 8.215 -25.886 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -22.545 7.280 -27.334 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -21.277 7.871 -26.235 1.00 0.00 H new ATOM 53 N VAL A 5 -22.671 11.567 -26.540 1.00 0.00 N ATOM 54 CA VAL A 5 -22.459 12.741 -25.698 1.00 0.00 C ATOM 55 C VAL A 5 -23.138 12.575 -24.340 1.00 0.00 C ATOM 56 O VAL A 5 -24.345 12.249 -24.318 1.00 0.00 O ATOM 57 CB VAL A 5 -22.987 14.026 -26.375 1.00 0.00 C ATOM 58 CG1 VAL A 5 -22.635 15.256 -25.552 1.00 0.00 C ATOM 59 CG2 VAL A 5 -22.431 14.153 -27.788 1.00 0.00 C ATOM 60 OXT VAL A 5 -22.457 12.771 -23.312 1.00 0.00 O ATOM 0 H VAL A 5 -23.522 11.600 -27.101 1.00 0.00 H new ATOM 0 HA VAL A 5 -21.383 12.835 -25.553 1.00 0.00 H new ATOM 0 HB VAL A 5 -24.073 13.956 -26.435 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -23.017 16.148 -26.049 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -23.083 15.172 -24.562 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -21.552 15.331 -25.455 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -22.814 15.064 -28.249 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -21.343 14.196 -27.748 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -22.739 13.290 -28.379 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -15.487 1.845 -30.441 1.00 0.00 O HETATM 72 C1 A2G A 7 -16.318 2.892 -30.904 1.00 0.00 C HETATM 73 C2 A2G A 7 -15.468 4.113 -31.278 1.00 0.00 C HETATM 74 N2 A2G A 7 -16.288 5.082 -31.989 1.00 0.00 N HETATM 75 C3 A2G A 7 -14.262 3.755 -32.172 1.00 0.00 C HETATM 76 O3 A2G A 7 -13.290 4.760 -32.014 1.00 0.00 O HETATM 77 C4 A2G A 7 -13.615 2.378 -31.850 1.00 0.00 C HETATM 78 O4 A2G A 7 -12.531 2.482 -30.873 1.00 0.00 O HETATM 79 C5 A2G A 7 -14.663 1.320 -31.455 1.00 0.00 C HETATM 80 C6 A2G A 7 -14.039 0.000 -30.954 1.00 0.00 C HETATM 81 C7 A2G A 7 -16.210 6.385 -31.629 1.00 0.00 C HETATM 82 O7 A2G A 7 -15.499 6.828 -30.734 1.00 0.00 O HETATM 83 C8 A2G A 7 -17.106 7.300 -32.462 1.00 0.00 C HETATM 0 HO4 A2G A 7 -12.883 2.311 -29.975 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -12.599 4.452 -31.391 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -16.908 4.786 -32.743 1.00 0.00 H new HETATM 0 H8B A2G A 7 -16.819 7.233 -33.511 1.00 0.00 H new HETATM 0 H8A A2G A 7 -18.145 6.992 -32.350 1.00 0.00 H new HETATM 0 H8 A2G A 7 -16.994 8.329 -32.120 1.00 0.00 H new HETATM 0 H5 A2G A 7 -15.233 1.087 -32.355 1.00 0.00 H new HETATM 0 H4 A2G A 7 -13.156 2.030 -32.775 1.00 0.00 H new HETATM 0 H3 A2G A 7 -14.632 3.686 -33.195 1.00 0.00 H new HETATM 0 H2 A2G A 7 -15.087 4.524 -30.343 1.00 0.00 H new HETATM 96 O A2G A 10 -25.089 6.188 -32.685 1.00 0.00 O HETATM 97 C1 A2G A 10 -23.868 6.050 -31.993 1.00 0.00 C HETATM 98 C2 A2G A 10 -24.098 5.313 -30.685 1.00 0.00 C HETATM 99 N2 A2G A 10 -22.794 5.073 -30.081 1.00 0.00 N HETATM 100 C3 A2G A 10 -24.816 3.964 -30.907 1.00 0.00 C HETATM 101 O3 A2G A 10 -25.397 3.571 -29.686 1.00 0.00 O HETATM 102 C4 A2G A 10 -25.932 4.024 -32.004 1.00 0.00 C HETATM 103 O4 A2G A 10 -27.250 4.322 -31.445 1.00 0.00 O HETATM 104 C5 A2G A 10 -25.569 4.963 -33.184 1.00 0.00 C HETATM 105 C6 A2G A 10 -26.762 5.244 -34.116 1.00 0.00 C HETATM 106 C7 A2G A 10 -22.567 5.498 -28.822 1.00 0.00 C HETATM 107 O7 A2G A 10 -23.381 6.080 -28.117 1.00 0.00 O HETATM 108 C8 A2G A 10 -21.151 5.189 -28.330 1.00 0.00 C HETATM 0 HO4 A2G A 10 -27.418 5.286 -31.499 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -26.373 3.630 -29.754 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -22.063 4.590 -30.603 1.00 0.00 H new HETATM 0 H8B A2G A 10 -20.986 4.112 -28.349 1.00 0.00 H new HETATM 0 H8A A2G A 10 -20.425 5.679 -28.979 1.00 0.00 H new HETATM 0 H8 A2G A 10 -21.032 5.556 -27.311 1.00 0.00 H new HETATM 0 H5 A2G A 10 -24.805 4.450 -33.768 1.00 0.00 H new HETATM 0 H4 A2G A 10 -25.991 3.020 -32.424 1.00 0.00 H new HETATM 0 H3 A2G A 10 -24.071 3.250 -31.257 1.00 0.00 H new HETATM 0 H2 A2G A 10 -24.734 5.918 -30.039 1.00 0.00 H new HETATM 121 O A2G A 13 -20.709 12.290 -33.329 1.00 0.00 O HETATM 122 C1 A2G A 13 -21.574 11.524 -32.514 1.00 0.00 C HETATM 123 C2 A2G A 13 -22.950 11.384 -33.173 1.00 0.00 C HETATM 124 N2 A2G A 13 -23.692 10.343 -32.475 1.00 0.00 N HETATM 125 C3 A2G A 13 -22.860 10.970 -34.660 1.00 0.00 C HETATM 126 O3 A2G A 13 -24.053 11.348 -35.302 1.00 0.00 O HETATM 127 C4 A2G A 13 -21.641 11.566 -35.423 1.00 0.00 C HETATM 128 O4 A2G A 13 -21.948 12.858 -36.035 1.00 0.00 O HETATM 129 C5 A2G A 13 -20.382 11.629 -34.532 1.00 0.00 C HETATM 130 C6 A2G A 13 -19.185 12.324 -35.203 1.00 0.00 C HETATM 131 C7 A2G A 13 -24.980 10.562 -32.133 1.00 0.00 C HETATM 132 O7 A2G A 13 -25.607 11.592 -32.355 1.00 0.00 O HETATM 133 C8 A2G A 13 -25.620 9.366 -31.422 1.00 0.00 C HETATM 0 HO4 A2G A 13 -21.689 13.579 -35.424 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -23.891 12.143 -35.852 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -23.243 9.456 -32.246 1.00 0.00 H new HETATM 0 H8B A2G A 13 -25.595 8.496 -32.078 1.00 0.00 H new HETATM 0 H8A A2G A 13 -25.067 9.147 -30.508 1.00 0.00 H new HETATM 0 H8 A2G A 13 -26.654 9.602 -31.172 1.00 0.00 H new HETATM 0 H5 A2G A 13 -20.068 10.602 -34.344 1.00 0.00 H new HETATM 0 H4 A2G A 13 -21.417 10.882 -36.242 1.00 0.00 H new HETATM 0 H3 A2G A 13 -22.715 9.890 -34.678 1.00 0.00 H new HETATM 0 H2 A2G A 13 -23.438 12.357 -33.116 1.00 0.00 H new