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 110:sc= 0.224 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.252 USER MOD Single : A 10 A2G O3 : rot 104:sc= 0.263 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.251 USER MOD Single : A 13 A2G O3 : rot 107:sc= 0.382 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.295 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 20.479 -12.920 12.295 1.00 0.00 C HETATM 2 O ACE A 0 19.960 -13.127 13.392 1.00 0.00 O HETATM 3 CH3 ACE A 0 21.146 -14.002 11.468 1.00 0.00 C HETATM 0 H1 ACE A 0 20.640 -14.089 10.506 1.00 0.00 H new HETATM 0 H2 ACE A 0 22.192 -13.743 11.306 1.00 0.00 H new HETATM 0 H3 ACE A 0 21.086 -14.953 11.997 1.00 0.00 H new ATOM 7 N SER A 1 20.512 -11.720 11.714 1.00 0.00 N ATOM 8 CA SER A 1 19.919 -10.540 12.343 1.00 0.00 C ATOM 9 C SER A 1 18.411 -10.494 12.110 1.00 0.00 C ATOM 10 O SER A 1 17.884 -11.213 11.258 1.00 0.00 O ATOM 11 CB SER A 1 20.565 -9.273 11.783 1.00 0.00 C ATOM 12 OG SER A 1 20.559 -9.301 10.367 1.00 0.00 O ATOM 0 H SER A 1 20.944 -11.540 10.808 1.00 0.00 H new ATOM 0 HA SER A 1 20.100 -10.599 13.416 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.026 -8.395 12.138 1.00 0.00 H new ATOM 0 HB3 SER A 1 21.589 -9.187 12.147 1.00 0.00 H new ATOM 17 N THR A 2 17.720 -9.643 12.869 1.00 0.00 N ATOM 18 CA THR A 2 16.272 -9.504 12.738 1.00 0.00 C ATOM 19 C THR A 2 15.896 -8.329 11.840 1.00 0.00 C ATOM 20 O THR A 2 16.750 -7.707 11.205 1.00 0.00 O ATOM 21 CB THR A 2 15.617 -9.315 14.103 1.00 0.00 C ATOM 22 OG1 THR A 2 16.331 -8.357 14.857 1.00 0.00 O ATOM 23 CG2 THR A 2 15.541 -10.582 14.922 1.00 0.00 C ATOM 0 H THR A 2 18.139 -9.042 13.578 1.00 0.00 H new ATOM 0 HA THR A 2 15.908 -10.425 12.282 1.00 0.00 H new ATOM 0 HB THR A 2 14.599 -8.987 13.894 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.064 -10.369 15.878 1.00 0.00 H new ATOM 0 HG22 THR A 2 14.958 -11.329 14.384 1.00 0.00 H new ATOM 0 HG23 THR A 2 16.547 -10.964 15.096 1.00 0.00 H new ATOM 30 N THR A 3 14.597 -8.049 11.797 1.00 0.00 N ATOM 31 CA THR A 3 14.041 -6.978 10.994 1.00 0.00 C ATOM 32 C THR A 3 13.684 -5.773 11.860 1.00 0.00 C ATOM 33 O THR A 3 13.845 -5.801 13.081 1.00 0.00 O ATOM 34 CB THR A 3 12.795 -7.526 10.312 1.00 0.00 C ATOM 35 OG1 THR A 3 12.057 -8.293 11.250 1.00 0.00 O ATOM 36 CG2 THR A 3 13.124 -8.431 9.150 1.00 0.00 C ATOM 0 H THR A 3 13.897 -8.569 12.327 1.00 0.00 H new ATOM 0 HA THR A 3 14.771 -6.640 10.259 1.00 0.00 H new ATOM 0 HB THR A 3 12.230 -6.671 9.941 1.00 0.00 H new ATOM 0 HG21 THR A 3 12.201 -8.794 8.699 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.697 -7.876 8.407 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.713 -9.277 9.503 1.00 0.00 H new ATOM 43 N ALA A 4 13.188 -4.719 11.219 1.00 0.00 N ATOM 44 CA ALA A 4 12.795 -3.512 11.918 1.00 0.00 C ATOM 45 C ALA A 4 11.734 -2.751 11.118 1.00 0.00 C ATOM 46 O ALA A 4 10.902 -3.363 10.444 1.00 0.00 O ATOM 47 CB ALA A 4 14.023 -2.642 12.172 1.00 0.00 C ATOM 0 H ALA A 4 13.050 -4.682 10.209 1.00 0.00 H new ATOM 0 HA ALA A 4 12.356 -3.780 12.879 1.00 0.00 H new ATOM 0 HB1 ALA A 4 13.724 -1.735 12.698 1.00 0.00 H new ATOM 0 HB2 ALA A 4 14.740 -3.194 12.779 1.00 0.00 H new ATOM 0 HB3 ALA A 4 14.483 -2.375 11.220 1.00 0.00 H new ATOM 53 N VAL A 5 11.764 -1.423 11.195 1.00 0.00 N ATOM 54 CA VAL A 5 10.806 -0.583 10.477 1.00 0.00 C ATOM 55 C VAL A 5 11.429 0.750 10.066 1.00 0.00 C ATOM 56 O VAL A 5 12.148 1.350 10.895 1.00 0.00 O ATOM 57 CB VAL A 5 9.540 -0.304 11.321 1.00 0.00 C ATOM 58 CG1 VAL A 5 8.549 -1.451 11.203 1.00 0.00 C ATOM 59 CG2 VAL A 5 9.902 -0.057 12.782 1.00 0.00 C ATOM 60 OXT VAL A 5 11.194 1.183 8.918 1.00 0.00 O ATOM 0 H VAL A 5 12.444 -0.903 11.749 1.00 0.00 H new ATOM 0 HA VAL A 5 10.522 -1.140 9.584 1.00 0.00 H new ATOM 0 HB VAL A 5 9.069 0.598 10.930 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.667 -1.233 11.805 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.256 -1.573 10.160 1.00 0.00 H new ATOM 0 HG13 VAL A 5 9.013 -2.371 11.559 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.995 0.137 13.354 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.405 -0.936 13.186 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.566 0.805 12.852 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 21.657 -7.477 9.477 1.00 0.00 O HETATM 72 C1 A2G A 7 20.389 -8.024 9.774 1.00 0.00 C HETATM 73 C2 A2G A 7 19.541 -8.204 8.499 1.00 0.00 C HETATM 74 N2 A2G A 7 18.470 -9.150 8.786 1.00 0.00 N HETATM 75 C3 A2G A 7 20.334 -8.744 7.281 1.00 0.00 C HETATM 76 O3 A2G A 7 19.698 -8.282 6.114 1.00 0.00 O HETATM 77 C4 A2G A 7 21.823 -8.316 7.252 1.00 0.00 C HETATM 78 O4 A2G A 7 22.019 -7.037 6.573 1.00 0.00 O HETATM 79 C5 A2G A 7 22.429 -8.324 8.665 1.00 0.00 C HETATM 80 C6 A2G A 7 23.894 -7.866 8.691 1.00 0.00 C HETATM 81 C7 A2G A 7 17.201 -8.828 8.452 1.00 0.00 C HETATM 82 O7 A2G A 7 16.852 -7.782 7.920 1.00 0.00 O HETATM 83 C8 A2G A 7 16.192 -9.923 8.800 1.00 0.00 C HETATM 0 HO4 A2G A 7 22.014 -6.312 7.233 1.00 0.00 H new HETATM 0 HO3 A2G A 7 20.267 -7.617 5.673 1.00 0.00 H new HETATM 0 HN2 A2G A 7 18.676 -10.043 9.233 1.00 0.00 H new HETATM 0 H8B A2G A 7 16.451 -10.838 8.268 1.00 0.00 H new HETATM 0 H8A A2G A 7 16.213 -10.109 9.874 1.00 0.00 H new HETATM 0 H8 A2G A 7 15.192 -9.603 8.507 1.00 0.00 H new HETATM 0 H5 A2G A 7 22.417 -9.350 9.032 1.00 0.00 H new HETATM 0 H4 A2G A 7 22.363 -9.057 6.662 1.00 0.00 H new HETATM 0 H3 A2G A 7 20.337 -9.832 7.352 1.00 0.00 H new HETATM 0 H2 A2G A 7 19.174 -7.213 8.231 1.00 0.00 H new HETATM 96 O A2G A 10 15.196 -7.868 16.814 1.00 0.00 O HETATM 97 C1 A2G A 10 15.503 -7.410 15.516 1.00 0.00 C HETATM 98 C2 A2G A 10 16.281 -6.101 15.594 1.00 0.00 C HETATM 99 N2 A2G A 10 16.769 -5.794 14.255 1.00 0.00 N HETATM 100 C3 A2G A 10 17.492 -6.185 16.555 1.00 0.00 C HETATM 101 O3 A2G A 10 17.805 -4.878 16.969 1.00 0.00 O HETATM 102 C4 A2G A 10 17.233 -7.057 17.827 1.00 0.00 C HETATM 103 O4 A2G A 10 16.728 -6.279 18.957 1.00 0.00 O HETATM 104 C5 A2G A 10 16.344 -8.285 17.515 1.00 0.00 C HETATM 105 C6 A2G A 10 15.920 -9.072 18.764 1.00 0.00 C HETATM 106 C7 A2G A 10 16.476 -4.599 13.702 1.00 0.00 C HETATM 107 O7 A2G A 10 15.815 -3.715 14.235 1.00 0.00 O HETATM 108 C8 A2G A 10 17.058 -4.433 12.296 1.00 0.00 C HETATM 0 HO4 A2G A 10 15.749 -6.315 18.967 1.00 0.00 H new HETATM 0 HO3 A2G A 10 17.483 -4.739 17.884 1.00 0.00 H new HETATM 0 HN2 A2G A 10 17.327 -6.476 13.741 1.00 0.00 H new HETATM 0 H8B A2G A 10 18.144 -4.521 12.339 1.00 0.00 H new HETATM 0 H8A A2G A 10 16.657 -5.208 11.642 1.00 0.00 H new HETATM 0 H8 A2G A 10 16.788 -3.452 11.904 1.00 0.00 H new HETATM 0 H5 A2G A 10 16.949 -8.960 16.910 1.00 0.00 H new HETATM 0 H4 A2G A 10 18.205 -7.439 18.139 1.00 0.00 H new HETATM 0 H3 A2G A 10 18.305 -6.663 16.009 1.00 0.00 H new HETATM 0 H2 A2G A 10 15.614 -5.329 15.978 1.00 0.00 H new HETATM 121 O A2G A 13 10.383 -9.250 9.979 1.00 0.00 O HETATM 122 C1 A2G A 13 10.665 -8.337 11.008 1.00 0.00 C HETATM 123 C2 A2G A 13 9.987 -8.776 12.307 1.00 0.00 C HETATM 124 N2 A2G A 13 10.551 -7.980 13.389 1.00 0.00 N HETATM 125 C3 A2G A 13 10.197 -10.274 12.642 1.00 0.00 C HETATM 126 O3 A2G A 13 9.110 -10.703 13.431 1.00 0.00 O HETATM 127 C4 A2G A 13 10.297 -11.198 11.396 1.00 0.00 C HETATM 128 O4 A2G A 13 8.995 -11.756 11.044 1.00 0.00 O HETATM 129 C5 A2G A 13 10.979 -10.506 10.191 1.00 0.00 C HETATM 130 C6 A2G A 13 10.861 -11.323 8.904 1.00 0.00 C HETATM 131 C7 A2G A 13 9.723 -7.333 14.237 1.00 0.00 C HETATM 132 O7 A2G A 13 8.499 -7.351 14.185 1.00 0.00 O HETATM 133 C8 A2G A 13 10.473 -6.545 15.313 1.00 0.00 C HETATM 0 HO4 A2G A 13 8.569 -11.190 10.367 1.00 0.00 H new HETATM 0 HO3 A2G A 13 8.526 -11.281 12.897 1.00 0.00 H new HETATM 0 HN2 A2G A 13 11.562 -7.912 13.505 1.00 0.00 H new HETATM 0 H8B A2G A 13 11.086 -7.227 15.902 1.00 0.00 H new HETATM 0 H8A A2G A 13 11.112 -5.800 14.839 1.00 0.00 H new HETATM 0 H8 A2G A 13 9.756 -6.046 15.965 1.00 0.00 H new HETATM 0 H5 A2G A 13 12.037 -10.407 10.432 1.00 0.00 H new HETATM 0 H4 A2G A 13 10.947 -12.029 11.671 1.00 0.00 H new HETATM 0 H3 A2G A 13 11.152 -10.351 13.162 1.00 0.00 H new HETATM 0 H2 A2G A 13 8.914 -8.628 12.185 1.00 0.00 H new