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 -59:sc= 0.537 USER MOD Single : A 5 THR OG1 : rot 140:sc= -0.005 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 88:sc= 0.0797 USER MOD Single : A 10 A2G O4 : rot 89:sc= 0.0954 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0501 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.043 -76.427 -37.071 1.00 0.00 C HETATM 2 O ACE A 1 -52.824 -76.101 -37.964 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.051 -77.566 -37.276 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.035 -77.188 -37.162 1.00 0.00 H new HETATM 0 H2 ACE A 1 -51.234 -78.345 -36.536 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.174 -77.980 -38.277 1.00 0.00 H new ATOM 7 N PRO A 2 -52.022 -75.822 -35.915 1.00 0.00 N ATOM 8 CA PRO A 2 -52.931 -74.696 -35.571 1.00 0.00 C ATOM 9 C PRO A 2 -53.031 -73.677 -36.704 1.00 0.00 C ATOM 10 O PRO A 2 -52.089 -72.927 -36.962 1.00 0.00 O ATOM 11 CB PRO A 2 -52.301 -74.062 -34.321 1.00 0.00 C ATOM 12 CG PRO A 2 -51.062 -74.848 -34.007 1.00 0.00 C ATOM 13 CD PRO A 2 -51.127 -76.148 -34.805 1.00 0.00 C ATOM 0 HA PRO A 2 -53.951 -75.041 -35.400 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -52.058 -73.015 -34.501 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -52.997 -74.088 -33.483 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.170 -74.280 -34.272 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -51.001 -75.057 -32.939 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -50.142 -76.451 -35.159 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -51.516 -76.969 -34.203 1.00 0.00 H new ATOM 21 N THR A 3 -54.179 -73.656 -37.374 1.00 0.00 N ATOM 22 CA THR A 3 -54.390 -72.725 -38.476 1.00 0.00 C ATOM 23 C THR A 3 -55.122 -71.477 -37.991 1.00 0.00 C ATOM 24 O THR A 3 -54.632 -70.359 -38.144 1.00 0.00 O ATOM 25 CB THR A 3 -55.206 -73.401 -39.582 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.470 -74.731 -39.196 1.00 0.00 O ATOM 27 CG2 THR A 3 -54.404 -73.414 -40.884 1.00 0.00 C ATOM 0 H THR A 3 -54.971 -74.267 -37.175 1.00 0.00 H new ATOM 0 HA THR A 3 -53.417 -72.431 -38.870 1.00 0.00 H new ATOM 0 HB THR A 3 -56.137 -72.855 -39.737 1.00 0.00 H new ATOM 0 HG21 THR A 3 -54.989 -73.896 -41.667 1.00 0.00 H new ATOM 0 HG22 THR A 3 -54.175 -72.390 -41.180 1.00 0.00 H new ATOM 0 HG23 THR A 3 -53.476 -73.965 -40.734 1.00 0.00 H new ATOM 34 N THR A 4 -56.299 -71.679 -37.406 1.00 0.00 N ATOM 35 CA THR A 4 -57.091 -70.562 -36.902 1.00 0.00 C ATOM 36 C THR A 4 -57.905 -70.990 -35.685 1.00 0.00 C ATOM 37 O THR A 4 -59.110 -70.741 -35.614 1.00 0.00 O ATOM 38 CB THR A 4 -58.031 -70.053 -37.996 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.713 -68.897 -37.531 1.00 0.00 O ATOM 40 CG2 THR A 4 -59.047 -71.142 -38.345 1.00 0.00 C ATOM 0 H THR A 4 -56.722 -72.597 -37.270 1.00 0.00 H new ATOM 0 HA THR A 4 -56.412 -69.762 -36.607 1.00 0.00 H new ATOM 0 HB THR A 4 -57.453 -69.801 -38.885 1.00 0.00 H new ATOM 0 HG1 THR A 4 -59.220 -69.119 -36.722 1.00 0.00 H new ATOM 0 HG21 THR A 4 -59.717 -70.779 -39.125 1.00 0.00 H new ATOM 0 HG22 THR A 4 -58.522 -72.028 -38.701 1.00 0.00 H new ATOM 0 HG23 THR A 4 -59.627 -71.396 -37.458 1.00 0.00 H new ATOM 48 N THR A 5 -57.241 -71.633 -34.730 1.00 0.00 N ATOM 49 CA THR A 5 -57.916 -72.092 -33.522 1.00 0.00 C ATOM 50 C THR A 5 -56.909 -72.314 -32.398 1.00 0.00 C ATOM 51 O THR A 5 -55.726 -72.544 -32.646 1.00 0.00 O ATOM 52 CB THR A 5 -58.663 -73.397 -33.805 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.029 -74.082 -34.876 1.00 0.00 O ATOM 54 CG2 THR A 5 -60.113 -73.086 -34.181 1.00 0.00 C ATOM 0 H THR A 5 -56.244 -71.847 -34.768 1.00 0.00 H new ATOM 0 HA THR A 5 -58.627 -71.326 -33.212 1.00 0.00 H new ATOM 0 HB THR A 5 -58.648 -74.025 -32.914 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.011 -75.043 -34.684 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.644 -74.016 -34.382 1.00 0.00 H new ATOM 0 HG22 THR A 5 -60.598 -72.562 -33.357 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.131 -72.458 -35.072 1.00 0.00 H new ATOM 62 N PRO A 6 -57.361 -72.249 -31.176 1.00 0.00 N ATOM 63 CA PRO A 6 -56.496 -72.438 -29.980 1.00 0.00 C ATOM 64 C PRO A 6 -55.556 -73.630 -30.137 1.00 0.00 C ATOM 65 O PRO A 6 -55.623 -74.360 -31.127 1.00 0.00 O ATOM 66 CB PRO A 6 -57.484 -72.671 -28.825 1.00 0.00 C ATOM 67 CG PRO A 6 -58.865 -72.608 -29.409 1.00 0.00 C ATOM 68 CD PRO A 6 -58.748 -71.985 -30.798 1.00 0.00 C ATOM 0 HA PRO A 6 -55.847 -71.578 -29.814 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -57.308 -73.639 -28.356 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -57.358 -71.914 -28.051 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.301 -73.605 -29.472 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -59.522 -72.012 -28.776 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.448 -72.437 -31.501 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.962 -70.916 -30.778 1.00 0.00 H new ATOM 76 N LEU A 7 -54.681 -73.820 -29.156 1.00 0.00 N ATOM 77 CA LEU A 7 -53.732 -74.927 -29.196 1.00 0.00 C ATOM 78 C LEU A 7 -54.426 -76.242 -28.855 1.00 0.00 C ATOM 79 O LEU A 7 -55.563 -76.251 -28.383 1.00 0.00 O ATOM 80 CB LEU A 7 -52.595 -74.676 -28.203 1.00 0.00 C ATOM 81 CG LEU A 7 -51.255 -74.731 -28.938 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.157 -73.556 -29.912 1.00 0.00 C ATOM 83 CD2 LEU A 7 -50.113 -74.646 -27.921 1.00 0.00 C ATOM 0 H LEU A 7 -54.609 -73.227 -28.329 1.00 0.00 H new ATOM 0 HA LEU A 7 -53.325 -74.995 -30.205 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -52.721 -73.703 -27.727 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -52.618 -75.424 -27.410 1.00 0.00 H new ATOM 0 HG LEU A 7 -51.183 -75.667 -29.491 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -50.202 -73.596 -30.435 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -51.970 -73.615 -30.636 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.229 -72.619 -29.360 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -49.157 -74.685 -28.443 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -50.187 -73.709 -27.369 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -50.181 -75.483 -27.226 1.00 0.00 H new ATOM 95 N LYS A 8 -53.735 -77.351 -29.098 1.00 0.00 N ATOM 96 CA LYS A 8 -54.296 -78.667 -28.812 1.00 0.00 C ATOM 97 C LYS A 8 -54.098 -79.027 -27.343 1.00 0.00 C ATOM 98 O LYS A 8 -53.073 -79.601 -26.977 1.00 0.00 O ATOM 99 CB LYS A 8 -53.626 -79.722 -29.694 1.00 0.00 C ATOM 100 CG LYS A 8 -54.404 -79.863 -31.004 1.00 0.00 C ATOM 101 CD LYS A 8 -55.565 -80.840 -30.805 1.00 0.00 C ATOM 102 CE LYS A 8 -56.731 -80.438 -31.711 1.00 0.00 C ATOM 103 NZ LYS A 8 -57.633 -81.608 -31.907 1.00 0.00 N ATOM 0 H LYS A 8 -52.793 -77.366 -29.489 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.365 -78.640 -29.026 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -52.595 -79.437 -29.901 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -53.594 -80.679 -29.173 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.783 -78.891 -31.321 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -53.744 -80.221 -31.794 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -55.244 -81.855 -31.037 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -55.883 -80.836 -29.762 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -57.283 -79.610 -31.266 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -56.355 -80.090 -32.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -58.426 -81.336 -32.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -57.102 -82.385 -32.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -58.001 -81.920 -30.986 1.00 0.00 H new HETATM 117 N NH2 A 9 -55.024 -78.721 -26.476 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -55.698 -75.918 -41.193 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.371 -75.295 -40.122 1.00 0.00 C HETATM 123 C2 A2G A 10 -57.202 -76.356 -39.398 1.00 0.00 C HETATM 124 N2 A2G A 10 -57.959 -75.745 -38.311 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.267 -77.434 -38.847 1.00 0.00 C HETATM 126 O3 A2G A 10 -57.038 -78.512 -38.336 1.00 0.00 O HETATM 127 C4 A2G A 10 -55.358 -77.942 -39.968 1.00 0.00 C HETATM 128 O4 A2G A 10 -56.131 -78.670 -40.911 1.00 0.00 O HETATM 129 C5 A2G A 10 -54.693 -76.753 -40.664 1.00 0.00 C HETATM 130 C6 A2G A 10 -53.814 -77.253 -41.812 1.00 0.00 C HETATM 131 O6 A2G A 10 -53.433 -78.598 -41.566 1.00 0.00 O HETATM 132 C7 A2G A 10 -59.288 -75.739 -38.318 1.00 0.00 C HETATM 133 O7 A2G A 10 -59.956 -76.238 -39.223 1.00 0.00 O HETATM 134 C8 A2G A 10 -59.963 -75.024 -37.152 1.00 0.00 C HETATM 0 HO4 A2G A 10 -56.476 -78.057 -41.593 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -57.221 -79.153 -39.054 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -57.460 -75.315 -37.532 1.00 0.00 H new HETATM 0 H8B A2G A 10 -59.669 -75.498 -36.215 1.00 0.00 H new HETATM 0 H8A A2G A 10 -59.657 -73.978 -37.141 1.00 0.00 H new HETATM 0 H8 A2G A 10 -61.045 -75.085 -37.265 1.00 0.00 H new HETATM 0 H6 A2G A 10 -52.928 -76.625 -41.906 1.00 0.00 H new HETATM 0 H5 A2G A 10 -54.080 -76.206 -39.947 1.00 0.00 H new HETATM 0 H4 A2G A 10 -54.591 -78.592 -39.547 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.657 -77.013 -38.048 1.00 0.00 H new HETATM 0 H2 A2G A 10 -57.905 -76.807 -40.098 1.00 0.00 H new HETATM 0 H15 A2G A 10 -52.871 -78.919 -42.302 1.00 0.00 H new HETATM 0 H14 A2G A 10 -54.356 -77.184 -42.755 1.00 0.00 H new