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 107:sc= 0.259 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.242 USER MOD Single : A 10 A2G O3 : rot 108:sc= 0.25 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.255 USER MOD Single : A 13 A2G O3 : rot 96:sc= 0.257 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.236 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -34.076 -14.287 -34.087 1.00 0.00 C HETATM 2 O ACE A 0 -33.767 -14.865 -33.044 1.00 0.00 O HETATM 3 CH3 ACE A 0 -34.846 -12.981 -34.123 1.00 0.00 C HETATM 0 H1 ACE A 0 -34.247 -12.219 -34.621 1.00 0.00 H new HETATM 0 H2 ACE A 0 -35.779 -13.123 -34.669 1.00 0.00 H new HETATM 0 H3 ACE A 0 -35.067 -12.661 -33.105 1.00 0.00 H new ATOM 7 N SER A 1 -33.767 -14.748 -35.299 1.00 0.00 N ATOM 8 CA SER A 1 -33.022 -15.993 -35.484 1.00 0.00 C ATOM 9 C SER A 1 -31.520 -15.774 -35.307 1.00 0.00 C ATOM 10 O SER A 1 -31.060 -14.640 -35.154 1.00 0.00 O ATOM 11 CB SER A 1 -33.300 -16.570 -36.870 1.00 0.00 C ATOM 12 OG SER A 1 -32.773 -15.724 -37.874 1.00 0.00 O ATOM 0 H SER A 1 -34.021 -14.278 -36.168 1.00 0.00 H new ATOM 0 HA SER A 1 -33.355 -16.698 -34.723 1.00 0.00 H new ATOM 0 HB2 SER A 1 -32.857 -17.562 -36.953 1.00 0.00 H new ATOM 0 HB3 SER A 1 -34.374 -16.688 -37.013 1.00 0.00 H new ATOM 17 N THR A 2 -30.763 -16.869 -35.326 1.00 0.00 N ATOM 18 CA THR A 2 -29.313 -16.806 -35.166 1.00 0.00 C ATOM 19 C THR A 2 -28.600 -16.804 -36.525 1.00 0.00 C ATOM 20 O THR A 2 -29.213 -16.520 -37.556 1.00 0.00 O ATOM 21 CB THR A 2 -28.842 -17.980 -34.303 1.00 0.00 C ATOM 22 OG1 THR A 2 -29.446 -19.178 -34.741 1.00 0.00 O ATOM 23 CG2 THR A 2 -29.170 -17.811 -32.836 1.00 0.00 C ATOM 0 H THR A 2 -31.131 -17.812 -35.451 1.00 0.00 H new ATOM 0 HA THR A 2 -29.058 -15.871 -34.667 1.00 0.00 H new ATOM 0 HB THR A 2 -27.758 -18.014 -34.412 1.00 0.00 H new ATOM 0 HG21 THR A 2 -28.809 -18.677 -32.280 1.00 0.00 H new ATOM 0 HG22 THR A 2 -28.688 -16.910 -32.457 1.00 0.00 H new ATOM 0 HG23 THR A 2 -30.249 -17.724 -32.712 1.00 0.00 H new ATOM 30 N THR A 3 -27.302 -17.113 -36.513 1.00 0.00 N ATOM 31 CA THR A 3 -26.490 -17.145 -37.718 1.00 0.00 C ATOM 32 C THR A 3 -26.319 -18.575 -38.195 1.00 0.00 C ATOM 33 O THR A 3 -26.403 -19.514 -37.402 1.00 0.00 O ATOM 34 CB THR A 3 -25.121 -16.548 -37.412 1.00 0.00 C ATOM 35 OG1 THR A 3 -24.649 -17.062 -36.178 1.00 0.00 O ATOM 36 CG2 THR A 3 -25.134 -15.039 -37.300 1.00 0.00 C ATOM 0 H THR A 3 -26.789 -17.348 -35.663 1.00 0.00 H new ATOM 0 HA THR A 3 -26.984 -16.567 -38.499 1.00 0.00 H new ATOM 0 HB THR A 3 -24.477 -16.821 -38.248 1.00 0.00 H new ATOM 0 HG21 THR A 3 -24.128 -14.682 -37.081 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.476 -14.607 -38.241 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.808 -14.740 -36.497 1.00 0.00 H new ATOM 43 N ALA A 4 -26.073 -18.745 -39.487 1.00 0.00 N ATOM 44 CA ALA A 4 -25.888 -20.065 -40.041 1.00 0.00 C ATOM 45 C ALA A 4 -24.439 -20.526 -39.879 1.00 0.00 C ATOM 46 O ALA A 4 -23.795 -20.231 -38.869 1.00 0.00 O ATOM 47 CB ALA A 4 -26.329 -20.076 -41.502 1.00 0.00 C ATOM 0 H ALA A 4 -25.999 -17.985 -40.163 1.00 0.00 H new ATOM 0 HA ALA A 4 -26.509 -20.774 -39.494 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -26.188 -21.074 -41.917 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -27.382 -19.802 -41.566 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -25.732 -19.360 -42.068 1.00 0.00 H new ATOM 53 N VAL A 5 -23.935 -21.254 -40.870 1.00 0.00 N ATOM 54 CA VAL A 5 -22.564 -21.761 -40.839 1.00 0.00 C ATOM 55 C VAL A 5 -21.969 -21.854 -42.244 1.00 0.00 C ATOM 56 O VAL A 5 -22.684 -22.313 -43.162 1.00 0.00 O ATOM 57 CB VAL A 5 -22.485 -23.152 -40.166 1.00 0.00 C ATOM 58 CG1 VAL A 5 -22.483 -23.020 -38.650 1.00 0.00 C ATOM 59 CG2 VAL A 5 -23.634 -24.045 -40.624 1.00 0.00 C ATOM 60 OXT VAL A 5 -20.794 -21.469 -42.414 1.00 0.00 O ATOM 0 H VAL A 5 -24.457 -21.508 -41.709 1.00 0.00 H new ATOM 0 HA VAL A 5 -21.986 -21.048 -40.251 1.00 0.00 H new ATOM 0 HB VAL A 5 -21.548 -23.619 -40.471 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -22.427 -24.011 -38.199 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -21.622 -22.429 -38.337 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -23.399 -22.525 -38.327 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -23.556 -25.017 -40.137 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -24.584 -23.581 -40.358 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -23.584 -24.176 -41.705 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 -34.402 -16.315 -39.402 1.00 0.00 O HETATM 72 C1 A2G A 7 -33.012 -16.203 -39.184 1.00 0.00 C HETATM 73 C2 A2G A 7 -32.357 -15.217 -40.171 1.00 0.00 C HETATM 74 N2 A2G A 7 -31.095 -14.781 -39.590 1.00 0.00 N HETATM 75 C3 A2G A 7 -33.200 -13.954 -40.473 1.00 0.00 C HETATM 76 O3 A2G A 7 -32.885 -13.531 -41.776 1.00 0.00 O HETATM 77 C4 A2G A 7 -34.729 -14.172 -40.378 1.00 0.00 C HETATM 78 O4 A2G A 7 -35.295 -14.637 -41.643 1.00 0.00 O HETATM 79 C5 A2G A 7 -35.082 -15.101 -39.209 1.00 0.00 C HETATM 80 C6 A2G A 7 -36.585 -15.382 -39.109 1.00 0.00 C HETATM 81 C7 A2G A 7 -29.982 -14.780 -40.355 1.00 0.00 C HETATM 82 O7 A2G A 7 -29.930 -15.128 -41.529 1.00 0.00 O HETATM 83 C8 A2G A 7 -28.741 -14.286 -39.608 1.00 0.00 C HETATM 0 HO4 A2G A 7 -35.336 -15.616 -41.643 1.00 0.00 H new HETATM 0 HO3 A2G A 7 -33.632 -13.737 -42.376 1.00 0.00 H new HETATM 0 HN2 A2G A 7 -31.052 -14.480 -38.616 1.00 0.00 H new HETATM 0 H8B A2G A 7 -28.906 -13.265 -39.264 1.00 0.00 H new HETATM 0 H8A A2G A 7 -28.551 -14.932 -38.751 1.00 0.00 H new HETATM 0 H8 A2G A 7 -27.881 -14.309 -40.277 1.00 0.00 H new HETATM 0 H5 A2G A 7 -34.786 -14.610 -38.282 1.00 0.00 H new HETATM 0 H4 A2G A 7 -35.187 -13.204 -40.174 1.00 0.00 H new HETATM 0 H3 A2G A 7 -32.952 -13.212 -39.714 1.00 0.00 H new HETATM 0 H2 A2G A 7 -32.242 -15.749 -41.115 1.00 0.00 H new HETATM 96 O A2G A 10 -28.427 -20.924 -33.619 1.00 0.00 O HETATM 97 C1 A2G A 10 -28.537 -20.258 -34.861 1.00 0.00 C HETATM 98 C2 A2G A 10 -29.094 -21.206 -35.923 1.00 0.00 C HETATM 99 N2 A2G A 10 -29.447 -20.429 -37.101 1.00 0.00 N HETATM 100 C3 A2G A 10 -30.374 -21.913 -35.458 1.00 0.00 C HETATM 101 O3 A2G A 10 -30.540 -23.057 -36.257 1.00 0.00 O HETATM 102 C4 A2G A 10 -30.349 -22.336 -33.968 1.00 0.00 C HETATM 103 O4 A2G A 10 -29.760 -23.664 -33.788 1.00 0.00 O HETATM 104 C5 A2G A 10 -29.686 -21.258 -33.078 1.00 0.00 C HETATM 105 C6 A2G A 10 -29.519 -21.712 -31.624 1.00 0.00 C HETATM 106 C7 A2G A 10 -28.930 -20.770 -38.299 1.00 0.00 C HETATM 107 O7 A2G A 10 -28.160 -21.701 -38.500 1.00 0.00 O HETATM 108 C8 A2G A 10 -29.409 -19.860 -39.432 1.00 0.00 C HETATM 0 HO4 A2G A 10 -28.804 -23.574 -33.590 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -30.344 -23.858 -35.727 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -30.080 -19.633 -37.022 1.00 0.00 H new HETATM 0 H8B A2G A 10 -30.495 -19.917 -39.510 1.00 0.00 H new HETATM 0 H8A A2G A 10 -29.113 -18.832 -39.223 1.00 0.00 H new HETATM 0 H8 A2G A 10 -28.960 -20.182 -40.372 1.00 0.00 H new HETATM 0 H5 A2G A 10 -30.344 -20.389 -33.067 1.00 0.00 H new HETATM 0 H4 A2G A 10 -31.383 -22.416 -33.633 1.00 0.00 H new HETATM 0 H3 A2G A 10 -31.199 -21.208 -35.560 1.00 0.00 H new HETATM 0 H2 A2G A 10 -28.327 -21.953 -36.125 1.00 0.00 H new HETATM 121 O A2G A 13 -22.416 -16.510 -36.001 1.00 0.00 O HETATM 122 C1 A2G A 13 -23.325 -17.563 -36.231 1.00 0.00 C HETATM 123 C2 A2G A 13 -23.185 -18.630 -35.139 1.00 0.00 C HETATM 124 N2 A2G A 13 -24.311 -19.550 -35.230 1.00 0.00 N HETATM 125 C3 A2G A 13 -23.178 -18.039 -33.715 1.00 0.00 C HETATM 126 O3 A2G A 13 -22.528 -18.945 -32.867 1.00 0.00 O HETATM 127 C4 A2G A 13 -22.490 -16.650 -33.600 1.00 0.00 C HETATM 128 O4 A2G A 13 -21.070 -16.767 -33.277 1.00 0.00 O HETATM 129 C5 A2G A 13 -22.738 -15.772 -34.846 1.00 0.00 C HETATM 130 C6 A2G A 13 -21.938 -14.465 -34.829 1.00 0.00 C HETATM 131 C7 A2G A 13 -24.077 -20.880 -35.185 1.00 0.00 C HETATM 132 O7 A2G A 13 -22.973 -21.401 -35.078 1.00 0.00 O HETATM 133 C8 A2G A 13 -25.355 -21.718 -35.274 1.00 0.00 C HETATM 0 HO4 A2G A 13 -20.544 -16.754 -34.104 1.00 0.00 H new HETATM 0 HO3 A2G A 13 -21.589 -18.684 -32.768 1.00 0.00 H new HETATM 0 HN2 A2G A 13 -25.262 -19.195 -35.326 1.00 0.00 H new HETATM 0 H8B A2G A 13 -26.011 -21.470 -34.440 1.00 0.00 H new HETATM 0 H8A A2G A 13 -25.865 -21.505 -36.213 1.00 0.00 H new HETATM 0 H8 A2G A 13 -25.099 -22.777 -35.232 1.00 0.00 H new HETATM 0 H5 A2G A 13 -23.792 -15.495 -34.843 1.00 0.00 H new HETATM 0 H4 A2G A 13 -22.959 -16.135 -32.761 1.00 0.00 H new HETATM 0 H3 A2G A 13 -24.219 -17.882 -33.433 1.00 0.00 H new HETATM 0 H2 A2G A 13 -22.229 -19.128 -35.304 1.00 0.00 H new