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 101:sc= 0.199 USER MOD Single : A 7 A2G O4 : rot 94:sc= 0.228 USER MOD Single : A 10 A2G O3 : rot 106:sc= 0.224 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.272 USER MOD Single : A 13 A2G O3 : rot 109:sc= 0.254 USER MOD Single : A 13 A2G O4 : rot 94:sc= 0.218 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 4.228 -11.553 -44.414 1.00 0.00 C HETATM 2 O ACE A 0 3.198 -11.577 -45.091 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.605 -11.844 -44.977 1.00 0.00 C HETATM 0 H1 ACE A 0 6.246 -10.974 -44.838 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.037 -12.700 -44.458 1.00 0.00 H new HETATM 0 H3 ACE A 0 5.523 -12.068 -46.041 1.00 0.00 H new ATOM 7 N SER A 1 4.241 -11.270 -43.110 1.00 0.00 N ATOM 8 CA SER A 1 3.018 -10.963 -42.375 1.00 0.00 C ATOM 9 C SER A 1 3.320 -10.174 -41.101 1.00 0.00 C ATOM 10 O SER A 1 4.441 -10.204 -40.589 1.00 0.00 O ATOM 11 CB SER A 1 2.314 -12.261 -41.996 1.00 0.00 C ATOM 12 OG SER A 1 3.043 -12.914 -40.973 1.00 0.00 O ATOM 0 H SER A 1 5.088 -11.248 -42.542 1.00 0.00 H new ATOM 0 HA SER A 1 2.380 -10.356 -43.018 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.300 -12.051 -41.657 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.231 -12.910 -42.868 1.00 0.00 H new ATOM 17 N THR A 2 2.304 -9.485 -40.586 1.00 0.00 N ATOM 18 CA THR A 2 2.444 -8.706 -39.360 1.00 0.00 C ATOM 19 C THR A 2 1.958 -9.511 -38.154 1.00 0.00 C ATOM 20 O THR A 2 1.736 -10.720 -38.245 1.00 0.00 O ATOM 21 CB THR A 2 1.650 -7.399 -39.462 1.00 0.00 C ATOM 22 OG1 THR A 2 0.421 -7.622 -40.119 1.00 0.00 O ATOM 23 CG2 THR A 2 2.371 -6.309 -40.219 1.00 0.00 C ATOM 0 H THR A 2 1.373 -9.451 -41.001 1.00 0.00 H new ATOM 0 HA THR A 2 3.500 -8.471 -39.226 1.00 0.00 H new ATOM 0 HB THR A 2 1.508 -7.069 -38.433 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.748 -5.415 -40.250 1.00 0.00 H new ATOM 0 HG22 THR A 2 3.311 -6.079 -39.718 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.574 -6.645 -41.236 1.00 0.00 H new ATOM 30 N THR A 3 1.797 -8.825 -37.028 1.00 0.00 N ATOM 31 CA THR A 3 1.339 -9.435 -35.794 1.00 0.00 C ATOM 32 C THR A 3 -0.143 -9.136 -35.577 1.00 0.00 C ATOM 33 O THR A 3 -0.755 -8.398 -36.351 1.00 0.00 O ATOM 34 CB THR A 3 2.165 -8.865 -34.643 1.00 0.00 C ATOM 35 OG1 THR A 3 2.280 -7.464 -34.801 1.00 0.00 O ATOM 36 CG2 THR A 3 3.571 -9.410 -34.597 1.00 0.00 C ATOM 0 H THR A 3 1.983 -7.825 -36.949 1.00 0.00 H new ATOM 0 HA THR A 3 1.463 -10.517 -35.843 1.00 0.00 H new ATOM 0 HB THR A 3 1.646 -9.146 -33.726 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.106 -8.966 -33.757 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.538 -10.493 -34.475 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.087 -9.165 -35.526 1.00 0.00 H new ATOM 43 N ALA A 4 -0.711 -9.703 -34.521 1.00 0.00 N ATOM 44 CA ALA A 4 -2.115 -9.485 -34.202 1.00 0.00 C ATOM 45 C ALA A 4 -2.383 -9.682 -32.712 1.00 0.00 C ATOM 46 O ALA A 4 -2.187 -10.774 -32.176 1.00 0.00 O ATOM 47 CB ALA A 4 -2.999 -10.419 -35.019 1.00 0.00 C ATOM 0 H ALA A 4 -0.221 -10.317 -33.871 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.356 -8.453 -34.457 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.045 -10.242 -34.768 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.844 -10.230 -36.081 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.741 -11.454 -34.793 1.00 0.00 H new ATOM 53 N VAL A 5 -2.828 -8.613 -32.050 1.00 0.00 N ATOM 54 CA VAL A 5 -3.123 -8.661 -30.618 1.00 0.00 C ATOM 55 C VAL A 5 -4.586 -9.021 -30.356 1.00 0.00 C ATOM 56 O VAL A 5 -5.452 -8.616 -31.163 1.00 0.00 O ATOM 57 CB VAL A 5 -2.801 -7.316 -29.923 1.00 0.00 C ATOM 58 CG1 VAL A 5 -1.301 -7.066 -29.905 1.00 0.00 C ATOM 59 CG2 VAL A 5 -3.526 -6.160 -30.604 1.00 0.00 C ATOM 60 OXT VAL A 5 -4.853 -9.706 -29.346 1.00 0.00 O ATOM 0 H VAL A 5 -2.992 -7.704 -32.483 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.484 -9.439 -30.199 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.154 -7.378 -28.894 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.096 -6.116 -29.412 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.805 -7.870 -29.362 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.925 -7.033 -30.928 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.282 -5.227 -30.095 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.213 -6.098 -31.646 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.602 -6.328 -30.558 1.00 0.00 H new TER 70 VAL A 5 HETATM 71 O A2G A 7 2.860 -14.944 -42.070 1.00 0.00 O HETATM 72 C1 A2G A 7 2.724 -14.283 -40.827 1.00 0.00 C HETATM 73 C2 A2G A 7 3.674 -14.860 -39.754 1.00 0.00 C HETATM 74 N2 A2G A 7 3.865 -13.839 -38.734 1.00 0.00 N HETATM 75 C3 A2G A 7 5.071 -15.265 -40.284 1.00 0.00 C HETATM 76 O3 A2G A 7 5.564 -16.300 -39.470 1.00 0.00 O HETATM 77 C4 A2G A 7 5.072 -15.731 -41.754 1.00 0.00 C HETATM 78 O4 A2G A 7 4.739 -17.151 -41.875 1.00 0.00 O HETATM 79 C5 A2G A 7 4.156 -14.836 -42.597 1.00 0.00 C HETATM 80 C6 A2G A 7 4.163 -15.212 -44.086 1.00 0.00 C HETATM 81 C7 A2G A 7 3.741 -14.176 -37.432 1.00 0.00 C HETATM 82 O7 A2G A 7 3.471 -15.296 -37.014 1.00 0.00 O HETATM 83 C8 A2G A 7 3.978 -13.000 -36.484 1.00 0.00 C HETATM 0 HO4 A2G A 7 3.777 -17.249 -42.032 1.00 0.00 H new HETATM 0 HO3 A2G A 7 5.434 -17.161 -39.920 1.00 0.00 H new HETATM 0 HN2 A2G A 7 4.090 -12.880 -39.000 1.00 0.00 H new HETATM 0 H8B A2G A 7 4.986 -12.612 -36.630 1.00 0.00 H new HETATM 0 H8A A2G A 7 3.253 -12.213 -36.692 1.00 0.00 H new HETATM 0 H8 A2G A 7 3.864 -13.335 -35.453 1.00 0.00 H new HETATM 0 H5 A2G A 7 4.520 -13.810 -42.547 1.00 0.00 H new HETATM 0 H4 A2G A 7 6.083 -15.628 -42.147 1.00 0.00 H new HETATM 0 H3 A2G A 7 5.701 -14.377 -40.247 1.00 0.00 H new HETATM 0 H2 A2G A 7 3.206 -15.770 -39.378 1.00 0.00 H new HETATM 96 O A2G A 10 -0.998 -5.789 -39.995 1.00 0.00 O HETATM 97 C1 A2G A 10 -0.704 -7.064 -39.455 1.00 0.00 C HETATM 98 C2 A2G A 10 -1.869 -8.011 -39.704 1.00 0.00 C HETATM 99 N2 A2G A 10 -1.456 -9.348 -39.300 1.00 0.00 N HETATM 100 C3 A2G A 10 -2.276 -8.047 -41.196 1.00 0.00 C HETATM 101 O3 A2G A 10 -3.584 -8.554 -41.276 1.00 0.00 O HETATM 102 C4 A2G A 10 -2.215 -6.650 -41.902 1.00 0.00 C HETATM 103 O4 A2G A 10 -3.479 -5.917 -41.844 1.00 0.00 O HETATM 104 C5 A2G A 10 -1.018 -5.802 -41.405 1.00 0.00 C HETATM 105 C6 A2G A 10 -1.018 -4.354 -41.944 1.00 0.00 C HETATM 106 C7 A2G A 10 -2.189 -10.013 -38.382 1.00 0.00 C HETATM 107 O7 A2G A 10 -3.200 -9.584 -37.839 1.00 0.00 O HETATM 108 C8 A2G A 10 -1.630 -11.400 -38.059 1.00 0.00 C HETATM 0 HO4 A2G A 10 -3.470 -5.310 -41.075 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -4.206 -7.824 -41.477 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -0.624 -9.776 -39.705 1.00 0.00 H new HETATM 0 H8B A2G A 10 -1.610 -12.004 -38.966 1.00 0.00 H new HETATM 0 H8A A2G A 10 -0.618 -11.302 -37.666 1.00 0.00 H new HETATM 0 H8 A2G A 10 -2.263 -11.883 -37.315 1.00 0.00 H new HETATM 0 H5 A2G A 10 -0.118 -6.275 -41.797 1.00 0.00 H new HETATM 0 H4 A2G A 10 -2.045 -6.854 -42.959 1.00 0.00 H new HETATM 0 H3 A2G A 10 -1.558 -8.680 -41.718 1.00 0.00 H new HETATM 0 H2 A2G A 10 -2.728 -7.662 -39.132 1.00 0.00 H new HETATM 121 O A2G A 13 3.125 -6.386 -32.943 1.00 0.00 O HETATM 122 C1 A2G A 13 1.950 -6.704 -33.653 1.00 0.00 C HETATM 123 C2 A2G A 13 1.291 -5.425 -34.152 1.00 0.00 C HETATM 124 N2 A2G A 13 0.180 -5.789 -35.022 1.00 0.00 N HETATM 125 C3 A2G A 13 2.276 -4.541 -34.951 1.00 0.00 C HETATM 126 O3 A2G A 13 1.767 -3.229 -35.007 1.00 0.00 O HETATM 127 C4 A2G A 13 3.722 -4.526 -34.375 1.00 0.00 C HETATM 128 O4 A2G A 13 3.917 -3.425 -33.435 1.00 0.00 O HETATM 129 C5 A2G A 13 4.147 -5.891 -33.778 1.00 0.00 C HETATM 130 C6 A2G A 13 5.438 -5.784 -32.963 1.00 0.00 C HETATM 131 C7 A2G A 13 -1.033 -5.232 -34.810 1.00 0.00 C HETATM 132 O7 A2G A 13 -1.298 -4.426 -33.926 1.00 0.00 O HETATM 133 C8 A2G A 13 -2.090 -5.705 -35.808 1.00 0.00 C HETATM 0 HO4 A2G A 13 3.755 -3.742 -32.522 1.00 0.00 H new HETATM 0 HO3 A2G A 13 2.314 -2.641 -34.445 1.00 0.00 H new HETATM 0 HN2 A2G A 13 0.316 -6.456 -35.782 1.00 0.00 H new HETATM 0 H8B A2G A 13 -1.778 -5.444 -36.819 1.00 0.00 H new HETATM 0 H8A A2G A 13 -2.205 -6.786 -35.732 1.00 0.00 H new HETATM 0 H8 A2G A 13 -3.042 -5.223 -35.586 1.00 0.00 H new HETATM 0 H5 A2G A 13 4.323 -6.569 -34.613 1.00 0.00 H new HETATM 0 H4 A2G A 13 4.389 -4.351 -35.219 1.00 0.00 H new HETATM 0 H3 A2G A 13 2.358 -4.975 -35.947 1.00 0.00 H new HETATM 0 H2 A2G A 13 0.953 -4.855 -33.287 1.00 0.00 H new