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 USER MOD Single : A 5 THR OG1 : rot 91:sc= 0.0891 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 94:sc= 0.0847 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.109 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.11 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -54.317 -70.452 -44.412 1.00 0.00 C HETATM 2 O ACE A 1 -55.269 -70.954 -43.817 1.00 0.00 O HETATM 3 CH3 ACE A 1 -54.539 -69.477 -45.564 1.00 0.00 C HETATM 0 H1 ACE A 1 -54.083 -68.517 -45.321 1.00 0.00 H new HETATM 0 H2 ACE A 1 -54.085 -69.876 -46.471 1.00 0.00 H new HETATM 0 H3 ACE A 1 -55.608 -69.340 -45.724 1.00 0.00 H new ATOM 7 N PRO A 2 -53.080 -70.721 -44.094 1.00 0.00 N ATOM 8 CA PRO A 2 -52.710 -71.652 -42.995 1.00 0.00 C ATOM 9 C PRO A 2 -53.547 -71.417 -41.740 1.00 0.00 C ATOM 10 O PRO A 2 -54.187 -70.376 -41.596 1.00 0.00 O ATOM 11 CB PRO A 2 -51.225 -71.359 -42.726 1.00 0.00 C ATOM 12 CG PRO A 2 -50.813 -70.275 -43.678 1.00 0.00 C ATOM 13 CD PRO A 2 -51.897 -70.167 -44.749 1.00 0.00 C ATOM 0 HA PRO A 2 -52.891 -72.691 -43.271 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.075 -71.043 -41.694 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.622 -72.254 -42.876 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.698 -69.327 -43.153 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.849 -70.508 -44.130 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -52.056 -69.133 -45.057 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -51.634 -70.729 -45.645 1.00 0.00 H new ATOM 21 N THR A 3 -53.543 -72.393 -40.838 1.00 0.00 N ATOM 22 CA THR A 3 -54.310 -72.279 -39.603 1.00 0.00 C ATOM 23 C THR A 3 -53.555 -72.917 -38.442 1.00 0.00 C ATOM 24 O THR A 3 -52.458 -73.444 -38.618 1.00 0.00 O ATOM 25 CB THR A 3 -55.674 -72.956 -39.760 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.477 -74.306 -40.124 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.472 -72.246 -40.855 1.00 0.00 C ATOM 0 H THR A 3 -53.022 -73.264 -40.937 1.00 0.00 H new ATOM 0 HA THR A 3 -54.457 -71.220 -39.391 1.00 0.00 H new ATOM 0 HB THR A 3 -56.223 -72.902 -38.820 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.443 -72.727 -40.968 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.615 -71.201 -40.581 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.927 -72.303 -41.797 1.00 0.00 H new ATOM 34 N THR A 4 -54.154 -72.864 -37.256 1.00 0.00 N ATOM 35 CA THR A 4 -53.534 -73.440 -36.067 1.00 0.00 C ATOM 36 C THR A 4 -54.598 -73.950 -35.100 1.00 0.00 C ATOM 37 O THR A 4 -55.537 -73.229 -34.760 1.00 0.00 O ATOM 38 CB THR A 4 -52.666 -72.395 -35.362 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.004 -71.099 -35.835 1.00 0.00 O ATOM 40 CG2 THR A 4 -51.190 -72.677 -35.649 1.00 0.00 C ATOM 0 H THR A 4 -55.063 -72.431 -37.093 1.00 0.00 H new ATOM 0 HA THR A 4 -52.909 -74.276 -36.382 1.00 0.00 H new ATOM 0 HB THR A 4 -52.841 -72.445 -34.287 1.00 0.00 H new ATOM 0 HG1 THR A 4 -52.449 -70.430 -35.382 1.00 0.00 H new ATOM 0 HG21 THR A 4 -50.573 -71.932 -35.146 1.00 0.00 H new ATOM 0 HG22 THR A 4 -50.931 -73.670 -35.282 1.00 0.00 H new ATOM 0 HG23 THR A 4 -51.013 -72.630 -36.723 1.00 0.00 H new ATOM 48 N THR A 5 -54.447 -75.196 -34.662 1.00 0.00 N ATOM 49 CA THR A 5 -55.403 -75.789 -33.735 1.00 0.00 C ATOM 50 C THR A 5 -55.132 -75.317 -32.310 1.00 0.00 C ATOM 51 O THR A 5 -54.081 -75.603 -31.737 1.00 0.00 O ATOM 52 CB THR A 5 -55.310 -77.315 -33.796 1.00 0.00 C ATOM 53 OG1 THR A 5 -54.601 -77.699 -34.965 1.00 0.00 O ATOM 54 CG2 THR A 5 -56.717 -77.914 -33.829 1.00 0.00 C ATOM 0 H THR A 5 -53.678 -75.810 -34.932 1.00 0.00 H new ATOM 0 HA THR A 5 -56.405 -75.474 -34.025 1.00 0.00 H new ATOM 0 HB THR A 5 -54.783 -77.682 -32.915 1.00 0.00 H new ATOM 0 HG1 THR A 5 -53.646 -77.772 -34.759 1.00 0.00 H new ATOM 0 HG21 THR A 5 -56.649 -79.001 -33.872 1.00 0.00 H new ATOM 0 HG22 THR A 5 -57.259 -77.620 -32.930 1.00 0.00 H new ATOM 0 HG23 THR A 5 -57.248 -77.548 -34.708 1.00 0.00 H new ATOM 62 N PRO A 6 -56.061 -74.603 -31.736 1.00 0.00 N ATOM 63 CA PRO A 6 -55.943 -74.083 -30.347 1.00 0.00 C ATOM 64 C PRO A 6 -56.163 -75.178 -29.306 1.00 0.00 C ATOM 65 O PRO A 6 -56.939 -76.108 -29.524 1.00 0.00 O ATOM 66 CB PRO A 6 -57.036 -73.007 -30.245 1.00 0.00 C ATOM 67 CG PRO A 6 -57.727 -72.956 -31.576 1.00 0.00 C ATOM 68 CD PRO A 6 -57.330 -74.211 -32.349 1.00 0.00 C ATOM 0 HA PRO A 6 -54.945 -73.691 -30.149 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -57.744 -73.250 -29.452 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -56.602 -72.038 -29.999 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -58.808 -72.913 -31.445 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -57.436 -72.060 -32.125 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.081 -74.995 -32.254 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -57.215 -74.007 -33.414 1.00 0.00 H new ATOM 76 N LEU A 7 -55.473 -75.060 -28.176 1.00 0.00 N ATOM 77 CA LEU A 7 -55.600 -76.046 -27.109 1.00 0.00 C ATOM 78 C LEU A 7 -56.910 -75.848 -26.351 1.00 0.00 C ATOM 79 O LEU A 7 -57.414 -74.731 -26.246 1.00 0.00 O ATOM 80 CB LEU A 7 -54.424 -75.922 -26.140 1.00 0.00 C ATOM 81 CG LEU A 7 -53.148 -76.424 -26.819 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.946 -75.637 -26.295 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.958 -77.911 -26.508 1.00 0.00 C ATOM 0 H LEU A 7 -54.825 -74.298 -27.976 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.598 -77.040 -27.556 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.301 -74.884 -25.832 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -54.620 -76.501 -25.237 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.231 -76.284 -27.897 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.037 -75.995 -26.779 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.081 -74.578 -26.515 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.862 -75.776 -25.217 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.049 -78.271 -26.991 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.875 -78.050 -25.430 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.814 -78.473 -26.881 1.00 0.00 H new ATOM 95 N LYS A 8 -57.452 -76.941 -25.823 1.00 0.00 N ATOM 96 CA LYS A 8 -58.703 -76.874 -25.075 1.00 0.00 C ATOM 97 C LYS A 8 -58.442 -76.470 -23.628 1.00 0.00 C ATOM 98 O LYS A 8 -59.357 -76.036 -22.929 1.00 0.00 O ATOM 99 CB LYS A 8 -59.403 -78.234 -25.109 1.00 0.00 C ATOM 100 CG LYS A 8 -58.479 -79.300 -24.517 1.00 0.00 C ATOM 101 CD LYS A 8 -59.010 -79.733 -23.148 1.00 0.00 C ATOM 102 CE LYS A 8 -58.075 -80.783 -22.546 1.00 0.00 C ATOM 103 NZ LYS A 8 -58.827 -82.050 -22.325 1.00 0.00 N ATOM 0 H LYS A 8 -57.050 -77.875 -25.898 1.00 0.00 H new ATOM 0 HA LYS A 8 -59.343 -76.123 -25.539 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -60.334 -78.190 -24.543 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -59.665 -78.494 -26.134 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -58.422 -80.159 -25.185 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -57.468 -78.906 -24.418 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -59.081 -78.871 -22.485 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -60.016 -80.141 -23.249 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -57.232 -80.960 -23.214 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -57.665 -80.422 -21.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -58.191 -82.764 -21.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -59.617 -81.875 -21.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -59.198 -82.396 -23.233 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.240 -76.589 -23.134 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.197 -75.134 -38.744 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.814 -75.143 -39.031 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.402 -76.575 -39.375 1.00 0.00 C HETATM 124 N2 A2G A 10 -53.969 -76.632 -39.638 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.180 -77.041 -40.605 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.934 -78.421 -40.828 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.675 -76.816 -40.384 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.149 -77.714 -39.390 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.920 -75.373 -39.931 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.411 -75.171 -39.653 1.00 0.00 C HETATM 131 O6 A2G A 10 -60.159 -76.129 -40.385 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.157 -77.347 -38.866 1.00 0.00 C HETATM 133 O7 A2G A 10 -53.552 -78.001 -37.901 1.00 0.00 O HETATM 134 C8 A2G A 10 -51.668 -77.247 -39.183 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.112 -77.280 -38.512 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.632 -78.952 -40.391 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.583 -76.114 -40.428 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.490 -77.586 -40.203 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.344 -76.211 -39.083 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.106 -77.872 -38.489 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.712 -74.163 -39.938 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.596 -74.686 -40.712 1.00 0.00 H new HETATM 0 H4 A2G A 10 -58.208 -76.995 -41.318 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.855 -76.470 -41.475 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.628 -77.230 -38.534 1.00 0.00 H new HETATM 0 H15 A2G A 10 -61.115 -76.003 -40.207 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.611 -75.274 -38.587 1.00 0.00 H new