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= -0.171 USER MOD Single : A 5 THR OG1 : rot -27:sc= 0.222! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 100:sc= 0.0663 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.0794 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0309 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -53.316 -74.169 -43.370 1.00 0.00 C HETATM 2 O ACE A 1 -53.764 -74.422 -42.255 1.00 0.00 O HETATM 3 CH3 ACE A 1 -53.684 -75.030 -44.575 1.00 0.00 C HETATM 0 H1 ACE A 1 -54.179 -74.413 -45.325 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.780 -75.464 -45.001 1.00 0.00 H new HETATM 0 H3 ACE A 1 -54.356 -75.828 -44.260 1.00 0.00 H new ATOM 7 N PRO A 2 -52.508 -73.168 -43.583 1.00 0.00 N ATOM 8 CA PRO A 2 -52.059 -72.244 -42.506 1.00 0.00 C ATOM 9 C PRO A 2 -53.219 -71.734 -41.648 1.00 0.00 C ATOM 10 O PRO A 2 -53.948 -70.824 -42.042 1.00 0.00 O ATOM 11 CB PRO A 2 -51.392 -71.076 -43.247 1.00 0.00 C ATOM 12 CG PRO A 2 -51.494 -71.363 -44.716 1.00 0.00 C ATOM 13 CD PRO A 2 -51.929 -72.817 -44.881 1.00 0.00 C ATOM 0 HA PRO A 2 -51.388 -72.752 -41.813 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.886 -70.135 -43.004 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.349 -70.976 -42.947 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -52.214 -70.694 -45.186 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -50.535 -71.194 -45.205 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -52.657 -72.926 -45.685 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -51.084 -73.460 -45.127 1.00 0.00 H new ATOM 21 N THR A 3 -53.370 -72.338 -40.472 1.00 0.00 N ATOM 22 CA THR A 3 -54.431 -71.969 -39.535 1.00 0.00 C ATOM 23 C THR A 3 -53.926 -72.062 -38.099 1.00 0.00 C ATOM 24 O THR A 3 -52.779 -72.440 -37.856 1.00 0.00 O ATOM 25 CB THR A 3 -55.662 -72.868 -39.699 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.283 -74.215 -39.546 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.259 -72.677 -41.093 1.00 0.00 C ATOM 0 H THR A 3 -52.766 -73.091 -40.142 1.00 0.00 H new ATOM 0 HA THR A 3 -54.720 -70.942 -39.757 1.00 0.00 H new ATOM 0 HB THR A 3 -56.401 -72.602 -38.944 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.134 -73.318 -41.205 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.553 -71.636 -41.223 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.517 -72.941 -41.846 1.00 0.00 H new ATOM 34 N THR A 4 -54.791 -71.718 -37.150 1.00 0.00 N ATOM 35 CA THR A 4 -54.423 -71.767 -35.740 1.00 0.00 C ATOM 36 C THR A 4 -55.640 -72.093 -34.880 1.00 0.00 C ATOM 37 O THR A 4 -56.678 -71.438 -34.982 1.00 0.00 O ATOM 38 CB THR A 4 -53.832 -70.425 -35.304 1.00 0.00 C ATOM 39 OG1 THR A 4 -52.966 -69.939 -36.320 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.046 -70.608 -34.005 1.00 0.00 C ATOM 0 H THR A 4 -55.745 -71.405 -37.330 1.00 0.00 H new ATOM 0 HA THR A 4 -53.677 -72.550 -35.607 1.00 0.00 H new ATOM 0 HB THR A 4 -54.638 -69.709 -35.139 1.00 0.00 H new ATOM 0 HG1 THR A 4 -52.588 -69.078 -36.043 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.626 -69.651 -33.696 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.712 -70.980 -33.226 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.239 -71.323 -34.165 1.00 0.00 H new ATOM 48 N THR A 5 -55.506 -73.108 -34.033 1.00 0.00 N ATOM 49 CA THR A 5 -56.602 -73.512 -33.159 1.00 0.00 C ATOM 50 C THR A 5 -56.075 -74.331 -31.985 1.00 0.00 C ATOM 51 O THR A 5 -55.299 -75.270 -32.165 1.00 0.00 O ATOM 52 CB THR A 5 -57.619 -74.340 -33.947 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.960 -73.655 -35.144 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.875 -74.548 -33.099 1.00 0.00 C ATOM 0 H THR A 5 -54.656 -73.663 -33.933 1.00 0.00 H new ATOM 0 HA THR A 5 -57.086 -72.615 -32.773 1.00 0.00 H new ATOM 0 HB THR A 5 -57.186 -75.309 -34.195 1.00 0.00 H new ATOM 0 HG1 THR A 5 -57.848 -72.690 -35.012 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.600 -75.138 -33.660 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.612 -75.074 -32.182 1.00 0.00 H new ATOM 0 HG23 THR A 5 -59.310 -73.580 -32.850 1.00 0.00 H new ATOM 62 N PRO A 6 -56.486 -73.990 -30.794 1.00 0.00 N ATOM 63 CA PRO A 6 -56.050 -74.690 -29.555 1.00 0.00 C ATOM 64 C PRO A 6 -56.080 -76.207 -29.715 1.00 0.00 C ATOM 65 O PRO A 6 -56.938 -76.750 -30.411 1.00 0.00 O ATOM 66 CB PRO A 6 -57.054 -74.233 -28.484 1.00 0.00 C ATOM 67 CG PRO A 6 -58.019 -73.300 -29.155 1.00 0.00 C ATOM 68 CD PRO A 6 -57.411 -72.898 -30.497 1.00 0.00 C ATOM 0 HA PRO A 6 -55.019 -74.448 -29.298 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -57.578 -75.088 -28.057 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -56.541 -73.732 -27.663 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -58.984 -73.786 -29.301 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -58.196 -72.421 -28.535 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.174 -72.797 -31.269 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -56.894 -71.941 -30.433 1.00 0.00 H new ATOM 76 N LEU A 7 -55.139 -76.884 -29.067 1.00 0.00 N ATOM 77 CA LEU A 7 -55.067 -78.339 -29.145 1.00 0.00 C ATOM 78 C LEU A 7 -56.146 -78.976 -28.273 1.00 0.00 C ATOM 79 O LEU A 7 -56.092 -80.169 -27.975 1.00 0.00 O ATOM 80 CB LEU A 7 -53.689 -78.819 -28.686 1.00 0.00 C ATOM 81 CG LEU A 7 -52.896 -77.638 -28.125 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.584 -77.115 -26.862 1.00 0.00 C ATOM 83 CD2 LEU A 7 -51.478 -78.095 -27.780 1.00 0.00 C ATOM 0 H LEU A 7 -54.420 -76.453 -28.486 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.229 -78.637 -30.181 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.797 -79.592 -27.925 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.152 -79.267 -29.522 1.00 0.00 H new ATOM 0 HG LEU A 7 -52.851 -76.844 -28.870 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -53.019 -76.273 -26.462 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -54.595 -76.790 -27.107 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.629 -77.909 -26.117 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -50.912 -77.254 -27.380 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -51.523 -78.889 -27.035 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -50.987 -78.468 -28.679 1.00 0.00 H new ATOM 95 N LYS A 8 -57.123 -78.172 -27.869 1.00 0.00 N ATOM 96 CA LYS A 8 -58.210 -78.668 -27.031 1.00 0.00 C ATOM 97 C LYS A 8 -59.444 -77.783 -27.175 1.00 0.00 C ATOM 98 O LYS A 8 -59.323 -76.581 -27.412 1.00 0.00 O ATOM 99 CB LYS A 8 -57.768 -78.698 -25.567 1.00 0.00 C ATOM 100 CG LYS A 8 -57.356 -77.292 -25.128 1.00 0.00 C ATOM 101 CD LYS A 8 -56.814 -77.341 -23.698 1.00 0.00 C ATOM 102 CE LYS A 8 -55.297 -77.155 -23.720 1.00 0.00 C ATOM 103 NZ LYS A 8 -54.769 -77.204 -22.328 1.00 0.00 N ATOM 0 H LYS A 8 -57.186 -77.182 -28.105 1.00 0.00 H new ATOM 0 HA LYS A 8 -58.462 -79.678 -27.355 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -58.580 -79.063 -24.939 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -56.934 -79.388 -25.442 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -56.596 -76.897 -25.803 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -58.211 -76.618 -25.181 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -57.278 -76.560 -23.095 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -57.067 -78.294 -23.234 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -54.833 -77.935 -24.324 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -55.044 -76.201 -24.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -53.737 -77.077 -22.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -55.203 -76.444 -21.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -54.998 -78.125 -21.902 1.00 0.00 H new HETATM 117 N NH2 A 9 -60.631 -78.308 -27.044 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.193 -74.778 -38.327 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.787 -74.674 -38.310 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.213 -76.064 -38.043 1.00 0.00 C HETATM 124 N2 A2G A 10 -53.762 -75.998 -37.933 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.616 -76.987 -39.190 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.230 -78.319 -38.887 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.133 -76.924 -39.387 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.780 -77.531 -38.279 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.576 -75.462 -39.500 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.098 -75.394 -39.633 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.584 -76.626 -40.146 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.142 -76.320 -36.803 1.00 0.00 C HETATM 133 O7 A2G A 10 -53.742 -76.689 -35.793 1.00 0.00 O HETATM 134 C8 A2G A 10 -51.631 -76.115 -36.781 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.991 -76.848 -37.609 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.008 -78.820 -38.565 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.212 -75.699 -38.738 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.170 -76.723 -37.560 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.404 -75.064 -36.959 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.238 -76.412 -35.809 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.380 -74.576 -40.295 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.111 -75.007 -40.375 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.402 -77.455 -40.300 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.118 -76.667 -40.105 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.607 -76.451 -37.103 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.559 -76.583 -40.230 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.550 -75.188 -38.663 1.00 0.00 H new