USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 4 THR OG1 : rot 180:sc= -0.012 USER MOD Single : A 5 THR OG1 : rot -169:sc= -0.0503 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0826 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0991 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.109 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -53.132 -71.652 -45.086 1.00 0.00 C HETATM 2 O ACE A 1 -54.134 -72.359 -45.185 1.00 0.00 O HETATM 3 CH3 ACE A 1 -52.763 -70.658 -46.182 1.00 0.00 C HETATM 0 H1 ACE A 1 -52.745 -69.650 -45.768 1.00 0.00 H new HETATM 0 H2 ACE A 1 -51.779 -70.905 -46.581 1.00 0.00 H new HETATM 0 H3 ACE A 1 -53.501 -70.708 -46.982 1.00 0.00 H new ATOM 7 N PRO A 2 -52.340 -71.713 -44.051 1.00 0.00 N ATOM 8 CA PRO A 2 -52.573 -72.633 -42.905 1.00 0.00 C ATOM 9 C PRO A 2 -53.697 -72.141 -41.997 1.00 0.00 C ATOM 10 O PRO A 2 -54.499 -71.293 -42.390 1.00 0.00 O ATOM 11 CB PRO A 2 -51.234 -72.654 -42.150 1.00 0.00 C ATOM 12 CG PRO A 2 -50.296 -71.752 -42.898 1.00 0.00 C ATOM 13 CD PRO A 2 -51.132 -70.911 -43.859 1.00 0.00 C ATOM 0 HA PRO A 2 -52.884 -73.622 -43.242 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.364 -72.310 -41.124 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.836 -73.667 -42.098 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.748 -71.112 -42.207 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.557 -72.337 -43.445 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.363 -69.932 -43.439 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.610 -70.739 -44.800 1.00 0.00 H new ATOM 21 N THR A 3 -53.750 -72.679 -40.783 1.00 0.00 N ATOM 22 CA THR A 3 -54.780 -72.288 -39.828 1.00 0.00 C ATOM 23 C THR A 3 -54.214 -72.254 -38.412 1.00 0.00 C ATOM 24 O THR A 3 -53.026 -72.495 -38.203 1.00 0.00 O ATOM 25 CB THR A 3 -55.950 -73.273 -39.889 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.449 -74.578 -39.696 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.619 -73.199 -41.262 1.00 0.00 C ATOM 0 H THR A 3 -53.096 -73.382 -40.439 1.00 0.00 H new ATOM 0 HA THR A 3 -55.131 -71.290 -40.090 1.00 0.00 H new ATOM 0 HB THR A 3 -56.679 -73.024 -39.118 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.451 -73.902 -41.300 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.990 -72.188 -41.432 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.893 -73.454 -42.034 1.00 0.00 H new ATOM 34 N THR A 4 -55.074 -71.954 -37.444 1.00 0.00 N ATOM 35 CA THR A 4 -54.648 -71.891 -36.050 1.00 0.00 C ATOM 36 C THR A 4 -55.789 -72.298 -35.124 1.00 0.00 C ATOM 37 O THR A 4 -56.794 -71.596 -35.015 1.00 0.00 O ATOM 38 CB THR A 4 -54.189 -70.472 -35.707 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.078 -70.126 -36.522 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.784 -70.407 -34.234 1.00 0.00 C ATOM 0 H THR A 4 -56.062 -71.752 -37.597 1.00 0.00 H new ATOM 0 HA THR A 4 -53.818 -72.583 -35.911 1.00 0.00 H new ATOM 0 HB THR A 4 -55.005 -69.772 -35.888 1.00 0.00 H new ATOM 0 HG1 THR A 4 -52.784 -69.217 -36.305 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.457 -69.396 -33.991 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.637 -70.673 -33.610 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.968 -71.106 -34.050 1.00 0.00 H new ATOM 48 N THR A 5 -55.625 -73.435 -34.456 1.00 0.00 N ATOM 49 CA THR A 5 -56.649 -73.927 -33.541 1.00 0.00 C ATOM 50 C THR A 5 -56.052 -74.930 -32.558 1.00 0.00 C ATOM 51 O THR A 5 -56.248 -76.137 -32.692 1.00 0.00 O ATOM 52 CB THR A 5 -57.780 -74.591 -34.329 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.370 -74.777 -35.676 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.023 -73.701 -34.290 1.00 0.00 C ATOM 0 H THR A 5 -54.799 -74.029 -34.530 1.00 0.00 H new ATOM 0 HA THR A 5 -57.047 -73.080 -32.982 1.00 0.00 H new ATOM 0 HB THR A 5 -58.015 -75.558 -33.883 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.143 -75.032 -36.221 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.828 -74.175 -34.852 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.337 -73.559 -33.256 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.792 -72.733 -34.735 1.00 0.00 H new ATOM 62 N PRO A 6 -55.334 -74.448 -31.581 1.00 0.00 N ATOM 63 CA PRO A 6 -54.693 -75.303 -30.547 1.00 0.00 C ATOM 64 C PRO A 6 -55.705 -75.822 -29.528 1.00 0.00 C ATOM 65 O PRO A 6 -56.280 -75.048 -28.762 1.00 0.00 O ATOM 66 CB PRO A 6 -53.662 -74.384 -29.873 1.00 0.00 C ATOM 67 CG PRO A 6 -53.755 -73.049 -30.551 1.00 0.00 C ATOM 68 CD PRO A 6 -55.053 -73.031 -31.356 1.00 0.00 C ATOM 0 HA PRO A 6 -54.241 -76.193 -30.985 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -53.868 -74.290 -28.807 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -52.657 -74.796 -29.969 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -53.749 -72.245 -29.816 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -52.897 -72.890 -31.204 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -55.859 -72.544 -30.807 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -54.935 -72.491 -32.295 1.00 0.00 H new ATOM 76 N LEU A 7 -55.915 -77.134 -29.526 1.00 0.00 N ATOM 77 CA LEU A 7 -56.859 -77.744 -28.597 1.00 0.00 C ATOM 78 C LEU A 7 -56.260 -77.820 -27.196 1.00 0.00 C ATOM 79 O LEU A 7 -55.049 -77.679 -27.020 1.00 0.00 O ATOM 80 CB LEU A 7 -57.225 -79.152 -29.073 1.00 0.00 C ATOM 81 CG LEU A 7 -57.049 -79.240 -30.590 1.00 0.00 C ATOM 82 CD1 LEU A 7 -55.604 -79.625 -30.914 1.00 0.00 C ATOM 83 CD2 LEU A 7 -57.998 -80.300 -31.152 1.00 0.00 C ATOM 0 H LEU A 7 -55.449 -77.791 -30.152 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.756 -77.126 -28.564 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.593 -79.890 -28.580 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -58.255 -79.383 -28.802 1.00 0.00 H new ATOM 0 HG LEU A 7 -57.277 -78.273 -31.040 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -55.478 -79.688 -31.995 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -54.928 -78.870 -30.513 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -55.376 -80.592 -30.465 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -57.873 -80.363 -32.233 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -57.770 -81.267 -30.703 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -59.027 -80.026 -30.921 1.00 0.00 H new ATOM 95 N LYS A 8 -57.115 -78.041 -26.203 1.00 0.00 N ATOM 96 CA LYS A 8 -56.658 -78.133 -24.821 1.00 0.00 C ATOM 97 C LYS A 8 -57.650 -78.931 -23.981 1.00 0.00 C ATOM 98 O LYS A 8 -58.144 -78.437 -22.967 1.00 0.00 O ATOM 99 CB LYS A 8 -56.496 -76.731 -24.230 1.00 0.00 C ATOM 100 CG LYS A 8 -55.637 -76.805 -22.967 1.00 0.00 C ATOM 101 CD LYS A 8 -55.941 -75.603 -22.070 1.00 0.00 C ATOM 102 CE LYS A 8 -57.035 -75.977 -21.068 1.00 0.00 C ATOM 103 NZ LYS A 8 -57.392 -74.782 -20.254 1.00 0.00 N ATOM 0 H LYS A 8 -58.120 -78.159 -26.327 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.696 -78.645 -24.809 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -56.031 -76.069 -24.960 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -57.473 -76.309 -23.994 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -55.839 -77.732 -22.431 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.580 -76.815 -23.234 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -55.040 -75.293 -21.541 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -56.262 -74.756 -22.676 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -57.914 -76.347 -21.595 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -56.689 -76.782 -20.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -58.136 -75.036 -19.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -56.551 -74.448 -19.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -57.739 -74.027 -20.879 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.973 -80.142 -24.343 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.246 -75.243 -38.363 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.854 -75.028 -38.423 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.151 -76.358 -38.140 1.00 0.00 C HETATM 124 N2 A2G A 10 -53.705 -76.171 -38.141 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.552 -77.374 -39.211 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.056 -78.656 -38.855 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.078 -77.429 -39.317 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.613 -78.010 -38.137 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.628 -76.011 -39.483 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.156 -76.055 -39.549 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.571 -77.315 -40.055 1.00 0.00 O HETATM 132 C7 A2G A 10 -52.974 -76.461 -37.070 1.00 0.00 C HETATM 133 O7 A2G A 10 -53.459 -76.898 -36.026 1.00 0.00 O HETATM 134 C8 A2G A 10 -51.474 -76.212 -37.190 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.835 -77.303 -37.496 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.764 -79.170 -38.413 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.247 -75.811 -38.978 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.069 -76.816 -38.002 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.296 -75.157 -37.398 1.00 0.00 H new HETATM 0 H8 A2G A 10 -50.984 -76.485 -36.256 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.526 -75.254 -40.189 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.235 -75.572 -40.400 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.362 -78.032 -40.179 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.132 -77.075 -40.171 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.450 -76.727 -37.159 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.550 -77.345 -40.096 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.578 -75.892 -38.557 1.00 0.00 H new