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= 0.254 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.235 USER MOD Single : A 10 A2G O3 : rot 111:sc= 0.334 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.298 USER MOD Single : A 13 A2G O3 : rot 115:sc= 0.308 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.272 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -35.431 19.814 -29.635 1.00 0.00 C HETATM 2 O ACE A 0 -35.352 21.042 -29.564 1.00 0.00 O HETATM 3 CH3 ACE A 0 -35.310 19.045 -30.935 1.00 0.00 C HETATM 0 H1 ACE A 0 -34.468 18.356 -30.873 1.00 0.00 H new HETATM 0 H2 ACE A 0 -36.227 18.483 -31.112 1.00 0.00 H new HETATM 0 H3 ACE A 0 -35.148 19.743 -31.757 1.00 0.00 H new ATOM 7 N SER A 1 -35.632 19.030 -28.574 1.00 0.00 N ATOM 8 CA SER A 1 -35.773 19.579 -27.226 1.00 0.00 C ATOM 9 C SER A 1 -34.408 19.881 -26.602 1.00 0.00 C ATOM 10 O SER A 1 -33.370 19.744 -27.253 1.00 0.00 O ATOM 11 CB SER A 1 -36.542 18.597 -26.340 1.00 0.00 C ATOM 12 OG SER A 1 -35.907 17.333 -26.327 1.00 0.00 O ATOM 0 H SER A 1 -35.701 18.013 -28.623 1.00 0.00 H new ATOM 0 HA SER A 1 -36.327 20.515 -27.300 1.00 0.00 H new ATOM 0 HB2 SER A 1 -36.605 18.988 -25.325 1.00 0.00 H new ATOM 0 HB3 SER A 1 -37.564 18.493 -26.706 1.00 0.00 H new ATOM 17 N THR A 2 -34.424 20.290 -25.333 1.00 0.00 N ATOM 18 CA THR A 2 -33.200 20.609 -24.601 1.00 0.00 C ATOM 19 C THR A 2 -32.731 19.397 -23.785 1.00 0.00 C ATOM 20 O THR A 2 -33.133 18.267 -24.063 1.00 0.00 O ATOM 21 CB THR A 2 -33.451 21.814 -23.687 1.00 0.00 C ATOM 22 OG1 THR A 2 -34.690 21.679 -23.026 1.00 0.00 O ATOM 23 CG2 THR A 2 -33.473 23.132 -24.421 1.00 0.00 C ATOM 0 H THR A 2 -35.278 20.408 -24.788 1.00 0.00 H new ATOM 0 HA THR A 2 -32.412 20.861 -25.311 1.00 0.00 H new ATOM 0 HB THR A 2 -32.617 21.823 -22.985 1.00 0.00 H new ATOM 0 HG21 THR A 2 -33.655 23.940 -23.713 1.00 0.00 H new ATOM 0 HG22 THR A 2 -32.513 23.290 -24.913 1.00 0.00 H new ATOM 0 HG23 THR A 2 -34.266 23.119 -25.168 1.00 0.00 H new ATOM 30 N THR A 3 -31.879 19.634 -22.785 1.00 0.00 N ATOM 31 CA THR A 3 -31.357 18.570 -21.941 1.00 0.00 C ATOM 32 C THR A 3 -32.108 18.516 -20.621 1.00 0.00 C ATOM 33 O THR A 3 -32.908 19.397 -20.317 1.00 0.00 O ATOM 34 CB THR A 3 -29.877 18.833 -21.660 1.00 0.00 C ATOM 35 OG1 THR A 3 -29.707 20.164 -21.204 1.00 0.00 O ATOM 36 CG2 THR A 3 -28.996 18.662 -22.875 1.00 0.00 C ATOM 0 H THR A 3 -31.537 20.564 -22.543 1.00 0.00 H new ATOM 0 HA THR A 3 -31.483 17.619 -22.459 1.00 0.00 H new ATOM 0 HB THR A 3 -29.580 18.098 -20.912 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.960 18.864 -22.604 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.082 17.641 -23.246 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.310 19.358 -23.653 1.00 0.00 H new ATOM 43 N ALA A 4 -31.825 17.488 -19.836 1.00 0.00 N ATOM 44 CA ALA A 4 -32.449 17.321 -18.533 1.00 0.00 C ATOM 45 C ALA A 4 -31.558 16.507 -17.600 1.00 0.00 C ATOM 46 O ALA A 4 -31.352 15.309 -17.810 1.00 0.00 O ATOM 47 CB ALA A 4 -33.804 16.644 -18.667 1.00 0.00 C ATOM 0 H ALA A 4 -31.162 16.752 -20.081 1.00 0.00 H new ATOM 0 HA ALA A 4 -32.589 18.314 -18.105 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -34.253 16.529 -17.680 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -34.455 17.254 -19.293 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -33.677 15.663 -19.124 1.00 0.00 H new ATOM 53 N VAL A 5 -31.031 17.167 -16.572 1.00 0.00 N ATOM 54 CA VAL A 5 -30.157 16.509 -15.600 1.00 0.00 C ATOM 55 C VAL A 5 -30.945 15.973 -14.405 1.00 0.00 C ATOM 56 O VAL A 5 -30.540 14.927 -13.855 1.00 0.00 O ATOM 57 CB VAL A 5 -29.049 17.460 -15.093 1.00 0.00 C ATOM 58 CG1 VAL A 5 -28.068 17.784 -16.209 1.00 0.00 C ATOM 59 CG2 VAL A 5 -29.646 18.741 -14.518 1.00 0.00 C ATOM 60 OXT VAL A 5 -31.960 16.600 -14.027 1.00 0.00 O ATOM 0 H VAL A 5 -31.193 18.157 -16.389 1.00 0.00 H new ATOM 0 HA VAL A 5 -29.693 15.672 -16.122 1.00 0.00 H new ATOM 0 HB VAL A 5 -28.509 16.950 -14.295 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -27.296 18.455 -15.832 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -27.606 16.864 -16.566 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -28.598 18.266 -17.030 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -28.844 19.391 -14.169 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -30.219 19.254 -15.290 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -30.302 18.494 -13.683 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -37.621 16.216 -25.248 1.00 0.00 O HETATM 72 C1 A2G A 7 -36.250 16.554 -25.194 1.00 0.00 C HETATM 73 C2 A2G A 7 -35.354 15.299 -25.197 1.00 0.00 C HETATM 74 N2 A2G A 7 -34.013 15.718 -25.585 1.00 0.00 N HETATM 75 C3 A2G A 7 -35.830 14.183 -26.170 1.00 0.00 C HETATM 76 O3 A2G A 7 -35.404 12.936 -25.672 1.00 0.00 O HETATM 77 C4 A2G A 7 -37.366 14.129 -26.358 1.00 0.00 C HETATM 78 O4 A2G A 7 -38.014 13.297 -25.343 1.00 0.00 O HETATM 79 C5 A2G A 7 -37.970 15.537 -26.426 1.00 0.00 C HETATM 80 C6 A2G A 7 -39.499 15.520 -26.558 1.00 0.00 C HETATM 81 C7 A2G A 7 -32.964 15.399 -24.795 1.00 0.00 C HETATM 82 O7 A2G A 7 -33.032 14.768 -23.747 1.00 0.00 O HETATM 83 C8 A2G A 7 -31.629 15.913 -25.338 1.00 0.00 C HETATM 0 HO4 A2G A 7 -38.310 13.861 -24.598 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -36.180 12.427 -25.358 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -33.868 16.247 -26.445 1.00 0.00 H new HETATM 0 H8B A2G A 7 -31.446 15.481 -26.322 1.00 0.00 H new HETATM 0 H8A A2G A 7 -31.663 16.999 -25.420 1.00 0.00 H new HETATM 0 H8 A2G A 7 -30.825 15.625 -24.660 1.00 0.00 H new HETATM 0 H5 A2G A 7 -37.576 16.033 -27.313 1.00 0.00 H new HETATM 0 H4 A2G A 7 -37.560 13.650 -27.318 1.00 0.00 H new HETATM 0 H3 A2G A 7 -35.395 14.413 -27.143 1.00 0.00 H new HETATM 0 H2 A2G A 7 -35.391 14.868 -24.197 1.00 0.00 H new HETATM 96 O A2G A 10 -34.809 23.374 -21.453 1.00 0.00 O HETATM 97 C1 A2G A 10 -34.622 21.987 -21.644 1.00 0.00 C HETATM 98 C2 A2G A 10 -35.725 21.201 -20.943 1.00 0.00 C HETATM 99 N2 A2G A 10 -35.639 19.820 -21.395 1.00 0.00 N HETATM 100 C3 A2G A 10 -37.139 21.721 -21.265 1.00 0.00 C HETATM 101 O3 A2G A 10 -37.977 21.339 -20.198 1.00 0.00 O HETATM 102 C4 A2G A 10 -37.220 23.263 -21.423 1.00 0.00 C HETATM 103 O4 A2G A 10 -37.532 23.907 -20.155 1.00 0.00 O HETATM 104 C5 A2G A 10 -35.959 23.853 -22.111 1.00 0.00 C HETATM 105 C6 A2G A 10 -35.933 25.394 -22.134 1.00 0.00 C HETATM 106 C7 A2G A 10 -35.601 18.827 -20.486 1.00 0.00 C HETATM 107 O7 A2G A 10 -35.630 18.980 -19.271 1.00 0.00 O HETATM 108 C8 A2G A 10 -35.510 17.439 -21.126 1.00 0.00 C HETATM 0 HO4 A2G A 10 -36.701 24.179 -19.713 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -38.249 22.135 -19.695 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -35.608 19.606 -22.392 1.00 0.00 H new HETATM 0 H8B A2G A 10 -36.379 17.274 -21.762 1.00 0.00 H new HETATM 0 H8A A2G A 10 -34.603 17.374 -21.727 1.00 0.00 H new HETATM 0 H8 A2G A 10 -35.483 16.679 -20.345 1.00 0.00 H new HETATM 0 H5 A2G A 10 -35.984 23.528 -23.151 1.00 0.00 H new HETATM 0 H4 A2G A 10 -38.048 23.481 -22.098 1.00 0.00 H new HETATM 0 H3 A2G A 10 -37.439 21.295 -22.222 1.00 0.00 H new HETATM 0 H2 A2G A 10 -35.576 21.306 -19.868 1.00 0.00 H new HETATM 121 O A2G A 13 -27.713 20.371 -20.052 1.00 0.00 O HETATM 122 C1 A2G A 13 -29.111 20.271 -19.920 1.00 0.00 C HETATM 123 C2 A2G A 13 -29.651 21.541 -19.269 1.00 0.00 C HETATM 124 N2 A2G A 13 -31.107 21.509 -19.303 1.00 0.00 N HETATM 125 C3 A2G A 13 -29.167 22.831 -19.976 1.00 0.00 C HETATM 126 O3 A2G A 13 -29.236 23.892 -19.052 1.00 0.00 O HETATM 127 C4 A2G A 13 -27.709 22.746 -20.534 1.00 0.00 C HETATM 128 O4 A2G A 13 -26.721 23.284 -19.600 1.00 0.00 O HETATM 129 C5 A2G A 13 -27.331 21.324 -21.015 1.00 0.00 C HETATM 130 C6 A2G A 13 -25.832 21.170 -21.296 1.00 0.00 C HETATM 131 C7 A2G A 13 -31.783 21.360 -18.136 1.00 0.00 C HETATM 132 O7 A2G A 13 -31.265 21.238 -17.032 1.00 0.00 O HETATM 133 C8 A2G A 13 -33.304 21.367 -18.305 1.00 0.00 C HETATM 0 HO4 A2G A 13 -26.352 22.555 -19.059 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -28.332 24.217 -18.859 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -31.609 21.597 -20.187 1.00 0.00 H new HETATM 0 H8B A2G A 13 -33.617 22.314 -18.744 1.00 0.00 H new HETATM 0 H8A A2G A 13 -33.601 20.548 -18.960 1.00 0.00 H new HETATM 0 H8 A2G A 13 -33.779 21.243 -17.332 1.00 0.00 H new HETATM 0 H5 A2G A 13 -27.865 21.161 -21.951 1.00 0.00 H new HETATM 0 H4 A2G A 13 -27.693 23.385 -21.417 1.00 0.00 H new HETATM 0 H3 A2G A 13 -29.818 22.984 -20.837 1.00 0.00 H new HETATM 0 H2 A2G A 13 -29.275 21.565 -18.246 1.00 0.00 H new