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 106:sc= 0.286 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.26 USER MOD Single : A 10 A2G O3 : rot 110:sc= 0.25 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.261 USER MOD Single : A 13 A2G O3 : rot 113:sc= 0.367 USER MOD Single : A 13 A2G O4 : rot -150:sc= 0.286 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.725 -23.747 -43.181 1.00 0.00 C HETATM 2 O ACE A 0 10.514 -24.663 -43.417 1.00 0.00 O HETATM 3 CH3 ACE A 0 9.958 -22.699 -42.109 1.00 0.00 C HETATM 0 H1 ACE A 0 9.987 -21.710 -42.567 1.00 0.00 H new HETATM 0 H2 ACE A 0 9.149 -22.738 -41.380 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.906 -22.895 -41.609 1.00 0.00 H new ATOM 7 N SER A 1 8.581 -23.576 -43.845 1.00 0.00 N ATOM 8 CA SER A 1 8.172 -24.477 -44.921 1.00 0.00 C ATOM 9 C SER A 1 8.860 -24.115 -46.236 1.00 0.00 C ATOM 10 O SER A 1 9.224 -22.959 -46.462 1.00 0.00 O ATOM 11 CB SER A 1 6.656 -24.423 -45.110 1.00 0.00 C ATOM 12 OG SER A 1 6.282 -23.204 -45.723 1.00 0.00 O ATOM 0 H SER A 1 7.922 -22.821 -43.656 1.00 0.00 H new ATOM 0 HA SER A 1 8.469 -25.487 -44.639 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.329 -25.262 -45.724 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.158 -24.521 -44.145 1.00 0.00 H new ATOM 17 N THR A 2 9.026 -25.113 -47.101 1.00 0.00 N ATOM 18 CA THR A 2 9.658 -24.907 -48.402 1.00 0.00 C ATOM 19 C THR A 2 8.616 -24.710 -49.500 1.00 0.00 C ATOM 20 O THR A 2 7.417 -24.609 -49.229 1.00 0.00 O ATOM 21 CB THR A 2 10.540 -26.100 -48.761 1.00 0.00 C ATOM 22 OG1 THR A 2 9.838 -27.308 -48.536 1.00 0.00 O ATOM 23 CG2 THR A 2 11.822 -26.169 -47.963 1.00 0.00 C ATOM 0 H THR A 2 8.731 -26.073 -46.924 1.00 0.00 H new ATOM 0 HA THR A 2 10.268 -24.006 -48.329 1.00 0.00 H new ATOM 0 HB THR A 2 10.797 -25.966 -49.812 1.00 0.00 H new ATOM 0 HG21 THR A 2 12.397 -27.042 -48.273 1.00 0.00 H new ATOM 0 HG22 THR A 2 12.409 -25.267 -48.138 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.586 -26.248 -46.902 1.00 0.00 H new ATOM 30 N THR A 3 9.092 -24.661 -50.743 1.00 0.00 N ATOM 31 CA THR A 3 8.234 -24.487 -51.901 1.00 0.00 C ATOM 32 C THR A 3 8.094 -25.798 -52.660 1.00 0.00 C ATOM 33 O THR A 3 8.973 -26.660 -52.589 1.00 0.00 O ATOM 34 CB THR A 3 8.841 -23.417 -52.795 1.00 0.00 C ATOM 35 OG1 THR A 3 10.219 -23.677 -52.974 1.00 0.00 O ATOM 36 CG2 THR A 3 8.726 -22.039 -52.199 1.00 0.00 C ATOM 0 H THR A 3 10.083 -24.741 -50.970 1.00 0.00 H new ATOM 0 HA THR A 3 7.239 -24.179 -51.581 1.00 0.00 H new ATOM 0 HB THR A 3 8.293 -23.447 -53.737 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.174 -21.311 -52.876 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.675 -21.795 -52.048 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.246 -22.012 -51.241 1.00 0.00 H new ATOM 43 N ALA A 4 6.994 -25.951 -53.387 1.00 0.00 N ATOM 44 CA ALA A 4 6.762 -27.157 -54.153 1.00 0.00 C ATOM 45 C ALA A 4 7.447 -27.075 -55.519 1.00 0.00 C ATOM 46 O ALA A 4 8.548 -26.531 -55.637 1.00 0.00 O ATOM 47 CB ALA A 4 5.261 -27.402 -54.284 1.00 0.00 C ATOM 0 H ALA A 4 6.253 -25.253 -53.459 1.00 0.00 H new ATOM 0 HA ALA A 4 7.201 -28.006 -53.628 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.090 -28.311 -54.861 1.00 0.00 H new ATOM 0 HB2 ALA A 4 4.823 -27.514 -53.292 1.00 0.00 H new ATOM 0 HB3 ALA A 4 4.797 -26.557 -54.792 1.00 0.00 H new ATOM 53 N VAL A 5 6.797 -27.618 -56.542 1.00 0.00 N ATOM 54 CA VAL A 5 7.342 -27.608 -57.897 1.00 0.00 C ATOM 55 C VAL A 5 6.869 -26.380 -58.673 1.00 0.00 C ATOM 56 O VAL A 5 7.735 -25.622 -59.159 1.00 0.00 O ATOM 57 CB VAL A 5 6.943 -28.883 -58.674 1.00 0.00 C ATOM 58 CG1 VAL A 5 7.605 -28.915 -60.043 1.00 0.00 C ATOM 59 CG2 VAL A 5 7.308 -30.129 -57.877 1.00 0.00 C ATOM 60 OXT VAL A 5 5.640 -26.184 -58.786 1.00 0.00 O ATOM 0 H VAL A 5 5.888 -28.073 -56.459 1.00 0.00 H new ATOM 0 HA VAL A 5 8.427 -27.576 -57.801 1.00 0.00 H new ATOM 0 HB VAL A 5 5.863 -28.867 -58.820 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.308 -29.822 -60.570 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.294 -28.043 -60.618 1.00 0.00 H new ATOM 0 HG13 VAL A 5 8.688 -28.903 -59.924 1.00 0.00 H new ATOM 0 HG21 VAL A 5 7.020 -31.018 -58.439 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.383 -30.145 -57.699 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.782 -30.117 -56.922 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 4.246 -23.058 -44.638 1.00 0.00 O HETATM 72 C1 A2G A 7 4.884 -23.057 -45.894 1.00 0.00 C HETATM 73 C2 A2G A 7 4.651 -21.731 -46.629 1.00 0.00 C HETATM 74 N2 A2G A 7 5.618 -21.639 -47.713 1.00 0.00 N HETATM 75 C3 A2G A 7 4.812 -20.482 -45.732 1.00 0.00 C HETATM 76 O3 A2G A 7 4.045 -19.444 -46.293 1.00 0.00 O HETATM 77 C4 A2G A 7 4.372 -20.697 -44.263 1.00 0.00 C HETATM 78 O4 A2G A 7 2.953 -20.403 -44.077 1.00 0.00 O HETATM 79 C5 A2G A 7 4.761 -22.099 -43.752 1.00 0.00 C HETATM 80 C6 A2G A 7 4.200 -22.383 -42.355 1.00 0.00 C HETATM 81 C7 A2G A 7 5.191 -21.301 -48.947 1.00 0.00 C HETATM 82 O7 A2G A 7 4.030 -21.060 -49.254 1.00 0.00 O HETATM 83 C8 A2G A 7 6.323 -21.239 -49.973 1.00 0.00 C HETATM 0 HO4 A2G A 7 2.434 -21.230 -44.163 1.00 0.00 H new HETATM 0 HO3 A2G A 7 3.235 -19.310 -45.758 1.00 0.00 H new HETATM 0 HN2 A2G A 7 6.606 -21.828 -47.542 1.00 0.00 H new HETATM 0 H8B A2G A 7 7.057 -20.496 -49.661 1.00 0.00 H new HETATM 0 H8A A2G A 7 6.803 -22.215 -50.044 1.00 0.00 H new HETATM 0 H8 A2G A 7 5.917 -20.962 -50.946 1.00 0.00 H new HETATM 0 H5 A2G A 7 5.849 -22.144 -43.696 1.00 0.00 H new HETATM 0 H4 A2G A 7 4.918 -19.982 -43.648 1.00 0.00 H new HETATM 0 H3 A2G A 7 5.875 -20.244 -45.698 1.00 0.00 H new HETATM 0 H2 A2G A 7 3.620 -21.738 -46.982 1.00 0.00 H new HETATM 96 O A2G A 10 11.063 -29.110 -49.336 1.00 0.00 O HETATM 97 C1 A2G A 10 9.962 -28.256 -49.586 1.00 0.00 C HETATM 98 C2 A2G A 10 8.659 -29.058 -49.625 1.00 0.00 C HETATM 99 N2 A2G A 10 7.554 -28.108 -49.579 1.00 0.00 N HETATM 100 C3 A2G A 10 8.509 -30.018 -48.416 1.00 0.00 C HETATM 101 O3 A2G A 10 7.635 -31.062 -48.786 1.00 0.00 O HETATM 102 C4 A2G A 10 9.855 -30.654 -47.943 1.00 0.00 C HETATM 103 O4 A2G A 10 10.158 -31.920 -48.614 1.00 0.00 O HETATM 104 C5 A2G A 10 11.024 -29.653 -48.038 1.00 0.00 C HETATM 105 C6 A2G A 10 12.390 -30.261 -47.670 1.00 0.00 C HETATM 106 C7 A2G A 10 6.647 -28.094 -50.578 1.00 0.00 C HETATM 107 O7 A2G A 10 6.661 -28.827 -51.559 1.00 0.00 O HETATM 108 C8 A2G A 10 5.553 -27.044 -50.371 1.00 0.00 C HETATM 0 HO4 A2G A 10 10.733 -31.750 -49.389 1.00 0.00 H new HETATM 0 HO3 A2G A 10 8.141 -31.897 -48.873 1.00 0.00 H new HETATM 0 HN2 A2G A 10 7.467 -27.459 -48.797 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.022 -27.251 -49.442 1.00 0.00 H new HETATM 0 H8A A2G A 10 6.005 -26.053 -50.318 1.00 0.00 H new HETATM 0 H8 A2G A 10 4.852 -27.079 -51.205 1.00 0.00 H new HETATM 0 H5 A2G A 10 10.838 -28.872 -47.301 1.00 0.00 H new HETATM 0 H4 A2G A 10 9.723 -30.900 -46.889 1.00 0.00 H new HETATM 0 H3 A2G A 10 8.128 -29.424 -47.585 1.00 0.00 H new HETATM 0 H2 A2G A 10 8.663 -29.662 -50.532 1.00 0.00 H new HETATM 121 O A2G A 13 10.825 -22.181 -54.624 1.00 0.00 O HETATM 122 C1 A2G A 13 10.665 -23.539 -54.308 1.00 0.00 C HETATM 123 C2 A2G A 13 12.000 -24.270 -54.413 1.00 0.00 C HETATM 124 N2 A2G A 13 11.829 -25.571 -53.784 1.00 0.00 N HETATM 125 C3 A2G A 13 13.165 -23.534 -53.705 1.00 0.00 C HETATM 126 O3 A2G A 13 14.366 -23.868 -54.363 1.00 0.00 O HETATM 127 C4 A2G A 13 13.040 -21.984 -53.702 1.00 0.00 C HETATM 128 O4 A2G A 13 13.784 -21.389 -54.808 1.00 0.00 O HETATM 129 C5 A2G A 13 11.579 -21.488 -53.662 1.00 0.00 C HETATM 130 C6 A2G A 13 11.464 -19.988 -53.946 1.00 0.00 C HETATM 131 C7 A2G A 13 11.706 -26.671 -54.556 1.00 0.00 C HETATM 132 O7 A2G A 13 11.725 -26.682 -55.782 1.00 0.00 O HETATM 133 C8 A2G A 13 11.534 -27.957 -53.743 1.00 0.00 C HETATM 0 HO4 A2G A 13 14.096 -20.497 -54.550 1.00 0.00 H new HETATM 0 HO3 A2G A 13 14.723 -23.075 -54.815 1.00 0.00 H new HETATM 0 HN2 A2G A 13 11.802 -25.651 -52.767 1.00 0.00 H new HETATM 0 H8B A2G A 13 12.402 -28.100 -53.100 1.00 0.00 H new HETATM 0 H8A A2G A 13 10.636 -27.882 -53.129 1.00 0.00 H new HETATM 0 H8 A2G A 13 11.440 -28.806 -54.420 1.00 0.00 H new HETATM 0 H5 A2G A 13 11.203 -21.673 -52.656 1.00 0.00 H new HETATM 0 H4 A2G A 13 13.493 -21.644 -52.771 1.00 0.00 H new HETATM 0 H3 A2G A 13 13.143 -23.856 -52.664 1.00 0.00 H new HETATM 0 H2 A2G A 13 12.265 -24.336 -55.468 1.00 0.00 H new