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 112:sc= 0.196 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.226 USER MOD Single : A 10 A2G O3 : rot 102:sc= 0.237 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.243 USER MOD Single : A 13 A2G O3 : rot 102:sc= 0.363 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.279 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 47.364 -2.914 -29.189 1.00 0.00 C HETATM 2 O ACE A 0 48.179 -3.602 -28.571 1.00 0.00 O HETATM 3 CH3 ACE A 0 46.172 -3.495 -29.924 1.00 0.00 C HETATM 0 H1 ACE A 0 45.252 -3.084 -29.508 1.00 0.00 H new HETATM 0 H2 ACE A 0 46.237 -3.241 -30.982 1.00 0.00 H new HETATM 0 H3 ACE A 0 46.168 -4.579 -29.811 1.00 0.00 H new ATOM 7 N SER A 1 47.445 -1.584 -29.279 1.00 0.00 N ATOM 8 CA SER A 1 48.521 -0.832 -28.634 1.00 0.00 C ATOM 9 C SER A 1 48.231 -0.606 -27.150 1.00 0.00 C ATOM 10 O SER A 1 47.147 -0.928 -26.659 1.00 0.00 O ATOM 11 CB SER A 1 48.726 0.514 -29.335 1.00 0.00 C ATOM 12 OG SER A 1 47.631 1.378 -29.091 1.00 0.00 O ATOM 0 H SER A 1 46.778 -1.007 -29.792 1.00 0.00 H new ATOM 0 HA SER A 1 49.433 -1.423 -28.717 1.00 0.00 H new ATOM 0 HB2 SER A 1 49.647 0.977 -28.981 1.00 0.00 H new ATOM 0 HB3 SER A 1 48.840 0.357 -30.408 1.00 0.00 H new ATOM 17 N THR A 2 49.216 -0.056 -26.446 1.00 0.00 N ATOM 18 CA THR A 2 49.095 0.218 -25.016 1.00 0.00 C ATOM 19 C THR A 2 48.689 1.681 -24.765 1.00 0.00 C ATOM 20 O THR A 2 48.124 2.334 -25.645 1.00 0.00 O ATOM 21 CB THR A 2 50.422 -0.124 -24.327 1.00 0.00 C ATOM 22 OG1 THR A 2 51.503 0.310 -25.123 1.00 0.00 O ATOM 23 CG2 THR A 2 50.607 -1.606 -24.090 1.00 0.00 C ATOM 0 H THR A 2 50.115 0.211 -26.847 1.00 0.00 H new ATOM 0 HA THR A 2 48.306 -0.405 -24.594 1.00 0.00 H new ATOM 0 HB THR A 2 50.396 0.382 -23.362 1.00 0.00 H new ATOM 0 HG21 THR A 2 51.565 -1.779 -23.600 1.00 0.00 H new ATOM 0 HG22 THR A 2 49.802 -1.976 -23.455 1.00 0.00 H new ATOM 0 HG23 THR A 2 50.587 -2.132 -25.044 1.00 0.00 H new ATOM 30 N THR A 3 48.962 2.179 -23.557 1.00 0.00 N ATOM 31 CA THR A 3 48.617 3.537 -23.169 1.00 0.00 C ATOM 32 C THR A 3 49.820 4.460 -23.249 1.00 0.00 C ATOM 33 O THR A 3 50.923 4.100 -22.837 1.00 0.00 O ATOM 34 CB THR A 3 48.098 3.520 -21.743 1.00 0.00 C ATOM 35 OG1 THR A 3 48.855 2.588 -20.979 1.00 0.00 O ATOM 36 CG2 THR A 3 46.652 3.105 -21.650 1.00 0.00 C ATOM 0 H THR A 3 49.429 1.646 -22.823 1.00 0.00 H new ATOM 0 HA THR A 3 47.856 3.910 -23.855 1.00 0.00 H new ATOM 0 HB THR A 3 48.193 4.538 -21.365 1.00 0.00 H new ATOM 0 HG21 THR A 3 46.338 3.112 -20.606 1.00 0.00 H new ATOM 0 HG22 THR A 3 46.036 3.802 -22.219 1.00 0.00 H new ATOM 0 HG23 THR A 3 46.535 2.101 -22.058 1.00 0.00 H new ATOM 43 N ALA A 4 49.592 5.654 -23.774 1.00 0.00 N ATOM 44 CA ALA A 4 50.644 6.643 -23.899 1.00 0.00 C ATOM 45 C ALA A 4 50.771 7.494 -22.646 1.00 0.00 C ATOM 46 O ALA A 4 50.045 8.474 -22.462 1.00 0.00 O ATOM 47 CB ALA A 4 50.429 7.524 -25.112 1.00 0.00 C ATOM 0 H ALA A 4 48.683 5.960 -24.121 1.00 0.00 H new ATOM 0 HA ALA A 4 51.578 6.096 -24.030 1.00 0.00 H new ATOM 0 HB1 ALA A 4 51.235 8.255 -25.178 1.00 0.00 H new ATOM 0 HB2 ALA A 4 50.423 6.909 -26.012 1.00 0.00 H new ATOM 0 HB3 ALA A 4 49.475 8.043 -25.020 1.00 0.00 H new ATOM 53 N VAL A 5 51.701 7.109 -21.798 1.00 0.00 N ATOM 54 CA VAL A 5 51.960 7.823 -20.550 1.00 0.00 C ATOM 55 C VAL A 5 53.058 8.870 -20.726 1.00 0.00 C ATOM 56 O VAL A 5 54.176 8.491 -21.137 1.00 0.00 O ATOM 57 CB VAL A 5 52.349 6.852 -19.416 1.00 0.00 C ATOM 58 CG1 VAL A 5 52.587 7.598 -18.112 1.00 0.00 C ATOM 59 CG2 VAL A 5 51.263 5.804 -19.237 1.00 0.00 C ATOM 60 OXT VAL A 5 52.790 10.059 -20.452 1.00 0.00 O ATOM 0 H VAL A 5 52.300 6.297 -21.946 1.00 0.00 H new ATOM 0 HA VAL A 5 51.034 8.328 -20.276 1.00 0.00 H new ATOM 0 HB VAL A 5 53.280 6.357 -19.692 1.00 0.00 H new ATOM 0 HG11 VAL A 5 52.859 6.888 -17.331 1.00 0.00 H new ATOM 0 HG12 VAL A 5 53.395 8.317 -18.247 1.00 0.00 H new ATOM 0 HG13 VAL A 5 51.677 8.124 -17.823 1.00 0.00 H new ATOM 0 HG21 VAL A 5 51.544 5.122 -18.435 1.00 0.00 H new ATOM 0 HG22 VAL A 5 50.323 6.294 -18.984 1.00 0.00 H new ATOM 0 HG23 VAL A 5 51.142 5.244 -20.164 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 47.935 2.409 -31.143 1.00 0.00 O HETATM 72 C1 A2G A 7 47.736 2.626 -29.760 1.00 0.00 C HETATM 73 C2 A2G A 7 46.439 3.416 -29.480 1.00 0.00 C HETATM 74 N2 A2G A 7 46.033 3.117 -28.112 1.00 0.00 N HETATM 75 C3 A2G A 7 45.249 3.061 -30.411 1.00 0.00 C HETATM 76 O3 A2G A 7 44.456 4.213 -30.560 1.00 0.00 O HETATM 77 C4 A2G A 7 45.669 2.550 -31.818 1.00 0.00 C HETATM 78 O4 A2G A 7 45.861 3.641 -32.776 1.00 0.00 O HETATM 79 C5 A2G A 7 46.905 1.652 -31.718 1.00 0.00 C HETATM 80 C6 A2G A 7 47.367 1.070 -33.067 1.00 0.00 C HETATM 81 C7 A2G A 7 45.696 4.127 -27.280 1.00 0.00 C HETATM 82 O7 A2G A 7 45.700 5.317 -27.571 1.00 0.00 O HETATM 83 C8 A2G A 7 45.292 3.642 -25.883 1.00 0.00 C HETATM 0 HO4 A2G A 7 46.805 3.903 -32.788 1.00 0.00 H new HETATM 0 HO3 A2G A 7 44.519 4.536 -31.483 1.00 0.00 H new HETATM 0 HN2 A2G A 7 46.004 2.151 -27.785 1.00 0.00 H new HETATM 0 H8B A2G A 7 44.431 2.978 -25.963 1.00 0.00 H new HETATM 0 H8A A2G A 7 46.124 3.104 -25.430 1.00 0.00 H new HETATM 0 H8 A2G A 7 45.033 4.499 -25.261 1.00 0.00 H new HETATM 0 H5 A2G A 7 46.643 0.789 -31.106 1.00 0.00 H new HETATM 0 H4 A2G A 7 44.846 1.950 -32.207 1.00 0.00 H new HETATM 0 H3 A2G A 7 44.708 2.239 -29.941 1.00 0.00 H new HETATM 0 H2 A2G A 7 46.667 4.467 -29.655 1.00 0.00 H new HETATM 96 O A2G A 10 53.464 0.074 -23.913 1.00 0.00 O HETATM 97 C1 A2G A 10 52.506 0.998 -24.398 1.00 0.00 C HETATM 98 C2 A2G A 10 53.158 1.987 -25.365 1.00 0.00 C HETATM 99 N2 A2G A 10 52.097 2.699 -26.063 1.00 0.00 N HETATM 100 C3 A2G A 10 54.019 1.289 -26.439 1.00 0.00 C HETATM 101 O3 A2G A 10 54.956 2.224 -26.916 1.00 0.00 O HETATM 102 C4 A2G A 10 54.783 0.032 -25.922 1.00 0.00 C HETATM 103 O4 A2G A 10 56.105 0.353 -25.380 1.00 0.00 O HETATM 104 C5 A2G A 10 53.929 -0.782 -24.930 1.00 0.00 C HETATM 105 C6 A2G A 10 54.676 -1.983 -24.326 1.00 0.00 C HETATM 106 C7 A2G A 10 52.052 4.044 -26.011 1.00 0.00 C HETATM 107 O7 A2G A 10 52.843 4.759 -25.406 1.00 0.00 O HETATM 108 C8 A2G A 10 50.884 4.627 -26.808 1.00 0.00 C HETATM 0 HO4 A2G A 10 56.039 0.480 -24.410 1.00 0.00 H new HETATM 0 HO3 A2G A 10 55.829 2.051 -26.505 1.00 0.00 H new HETATM 0 HN2 A2G A 10 51.392 2.182 -26.588 1.00 0.00 H new HETATM 0 H8B A2G A 10 50.977 4.337 -27.855 1.00 0.00 H new HETATM 0 H8A A2G A 10 49.944 4.246 -26.408 1.00 0.00 H new HETATM 0 H8 A2G A 10 50.897 5.714 -26.730 1.00 0.00 H new HETATM 0 H5 A2G A 10 53.091 -1.201 -25.487 1.00 0.00 H new HETATM 0 H4 A2G A 10 54.963 -0.601 -26.791 1.00 0.00 H new HETATM 0 H3 A2G A 10 53.342 0.938 -27.218 1.00 0.00 H new HETATM 0 H2 A2G A 10 53.801 2.644 -24.780 1.00 0.00 H new HETATM 121 O A2G A 13 48.106 2.893 -18.812 1.00 0.00 O HETATM 122 C1 A2G A 13 49.208 3.024 -19.675 1.00 0.00 C HETATM 123 C2 A2G A 13 50.373 2.141 -19.201 1.00 0.00 C HETATM 124 N2 A2G A 13 51.330 2.069 -20.303 1.00 0.00 N HETATM 125 C3 A2G A 13 49.939 0.689 -18.830 1.00 0.00 C HETATM 126 O3 A2G A 13 50.800 0.160 -17.842 1.00 0.00 O HETATM 127 C4 A2G A 13 48.490 0.585 -18.263 1.00 0.00 C HETATM 128 O4 A2G A 13 48.476 0.642 -16.802 1.00 0.00 O HETATM 129 C5 A2G A 13 47.525 1.616 -18.879 1.00 0.00 C HETATM 130 C6 A2G A 13 46.160 1.643 -18.179 1.00 0.00 C HETATM 131 C7 A2G A 13 52.489 2.765 -20.225 1.00 0.00 C HETATM 132 O7 A2G A 13 52.825 3.475 -19.286 1.00 0.00 O HETATM 133 C8 A2G A 13 53.387 2.582 -21.451 1.00 0.00 C HETATM 0 HO4 A2G A 13 48.322 1.565 -16.512 1.00 0.00 H new HETATM 0 HO3 A2G A 13 50.359 0.202 -16.968 1.00 0.00 H new HETATM 0 HN2 A2G A 13 51.127 1.499 -21.124 1.00 0.00 H new HETATM 0 H8B A2G A 13 53.643 1.528 -21.560 1.00 0.00 H new HETATM 0 H8A A2G A 13 52.859 2.921 -22.342 1.00 0.00 H new HETATM 0 H8 A2G A 13 54.299 3.166 -21.325 1.00 0.00 H new HETATM 0 H5 A2G A 13 47.353 1.321 -19.914 1.00 0.00 H new HETATM 0 H4 A2G A 13 48.119 -0.396 -18.561 1.00 0.00 H new HETATM 0 H3 A2G A 13 49.986 0.133 -19.766 1.00 0.00 H new HETATM 0 H2 A2G A 13 50.791 2.585 -18.297 1.00 0.00 H new