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= -0.0281 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0813 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.109 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.102 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.854 -73.064 -43.391 1.00 0.00 C HETATM 2 O ACE A 1 -53.432 -73.540 -42.414 1.00 0.00 O HETATM 3 CH3 ACE A 1 -53.011 -73.691 -44.773 1.00 0.00 C HETATM 0 H1 ACE A 1 -53.437 -72.958 -45.459 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.036 -74.009 -45.141 1.00 0.00 H new HETATM 0 H3 ACE A 1 -53.673 -74.554 -44.708 1.00 0.00 H new ATOM 7 N PRO A 2 -52.086 -72.014 -43.300 1.00 0.00 N ATOM 8 CA PRO A 2 -51.839 -71.299 -42.019 1.00 0.00 C ATOM 9 C PRO A 2 -53.126 -71.090 -41.224 1.00 0.00 C ATOM 10 O PRO A 2 -53.853 -70.122 -41.445 1.00 0.00 O ATOM 11 CB PRO A 2 -51.235 -69.950 -42.442 1.00 0.00 C ATOM 12 CG PRO A 2 -51.166 -69.951 -43.941 1.00 0.00 C ATOM 13 CD PRO A 2 -51.368 -71.391 -44.410 1.00 0.00 C ATOM 0 HA PRO A 2 -51.182 -71.869 -41.362 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.849 -69.123 -42.085 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.243 -69.819 -42.010 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -51.933 -69.300 -44.360 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -50.203 -69.569 -44.281 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.943 -71.435 -45.335 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.417 -71.888 -44.602 1.00 0.00 H new ATOM 21 N THR A 3 -53.398 -72.004 -40.298 1.00 0.00 N ATOM 22 CA THR A 3 -54.598 -71.909 -39.476 1.00 0.00 C ATOM 23 C THR A 3 -54.316 -72.397 -38.058 1.00 0.00 C ATOM 24 O THR A 3 -53.729 -73.461 -37.864 1.00 0.00 O ATOM 25 CB THR A 3 -55.722 -72.745 -40.091 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.240 -74.053 -40.316 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.145 -72.139 -41.430 1.00 0.00 C ATOM 0 H THR A 3 -52.809 -72.813 -40.099 1.00 0.00 H new ATOM 0 HA THR A 3 -54.905 -70.864 -39.435 1.00 0.00 H new ATOM 0 HB THR A 3 -56.577 -72.762 -39.415 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.946 -72.738 -41.864 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.499 -71.120 -41.273 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.293 -72.126 -42.109 1.00 0.00 H new ATOM 34 N THR A 4 -54.740 -71.614 -37.072 1.00 0.00 N ATOM 35 CA THR A 4 -54.528 -71.977 -35.676 1.00 0.00 C ATOM 36 C THR A 4 -55.717 -72.769 -35.141 1.00 0.00 C ATOM 37 O THR A 4 -56.870 -72.410 -35.377 1.00 0.00 O ATOM 38 CB THR A 4 -54.332 -70.715 -34.832 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.522 -71.031 -33.460 1.00 0.00 O ATOM 40 CG2 THR A 4 -55.344 -69.651 -35.258 1.00 0.00 C ATOM 0 H THR A 4 -55.229 -70.730 -37.212 1.00 0.00 H new ATOM 0 HA THR A 4 -53.635 -72.598 -35.614 1.00 0.00 H new ATOM 0 HB THR A 4 -53.323 -70.331 -34.980 1.00 0.00 H new ATOM 0 HG1 THR A 4 -54.395 -70.224 -32.918 1.00 0.00 H new ATOM 0 HG21 THR A 4 -55.203 -68.753 -34.656 1.00 0.00 H new ATOM 0 HG22 THR A 4 -55.196 -69.409 -36.311 1.00 0.00 H new ATOM 0 HG23 THR A 4 -56.355 -70.031 -35.111 1.00 0.00 H new ATOM 48 N THR A 5 -55.426 -73.847 -34.420 1.00 0.00 N ATOM 49 CA THR A 5 -56.481 -74.682 -33.856 1.00 0.00 C ATOM 50 C THR A 5 -55.937 -75.528 -32.709 1.00 0.00 C ATOM 51 O THR A 5 -55.739 -76.736 -32.852 1.00 0.00 O ATOM 52 CB THR A 5 -57.058 -75.596 -34.938 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.094 -76.393 -34.379 1.00 0.00 O ATOM 54 CG2 THR A 5 -55.955 -76.501 -35.488 1.00 0.00 C ATOM 0 H THR A 5 -54.478 -74.161 -34.214 1.00 0.00 H new ATOM 0 HA THR A 5 -57.268 -74.032 -33.473 1.00 0.00 H new ATOM 0 HB THR A 5 -57.462 -74.989 -35.748 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.466 -76.978 -35.071 1.00 0.00 H new ATOM 0 HG21 THR A 5 -56.369 -77.151 -36.259 1.00 0.00 H new ATOM 0 HG22 THR A 5 -55.162 -75.889 -35.917 1.00 0.00 H new ATOM 0 HG23 THR A 5 -55.547 -77.109 -34.681 1.00 0.00 H new ATOM 62 N PRO A 6 -55.695 -74.915 -31.583 1.00 0.00 N ATOM 63 CA PRO A 6 -55.165 -75.611 -30.378 1.00 0.00 C ATOM 64 C PRO A 6 -56.237 -76.441 -29.679 1.00 0.00 C ATOM 65 O PRO A 6 -57.315 -76.669 -30.228 1.00 0.00 O ATOM 66 CB PRO A 6 -54.672 -74.476 -29.467 1.00 0.00 C ATOM 67 CG PRO A 6 -54.938 -73.187 -30.187 1.00 0.00 C ATOM 68 CD PRO A 6 -55.900 -73.491 -31.333 1.00 0.00 C ATOM 0 HA PRO A 6 -54.377 -76.318 -30.636 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -55.192 -74.497 -28.509 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -53.609 -74.587 -29.255 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -55.370 -72.451 -29.509 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -54.009 -72.762 -30.568 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -56.933 -73.277 -31.058 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -55.675 -72.892 -32.215 1.00 0.00 H new ATOM 76 N LEU A 7 -55.934 -76.889 -28.466 1.00 0.00 N ATOM 77 CA LEU A 7 -56.880 -77.694 -27.701 1.00 0.00 C ATOM 78 C LEU A 7 -56.475 -77.743 -26.231 1.00 0.00 C ATOM 79 O LEU A 7 -55.318 -78.008 -25.905 1.00 0.00 O ATOM 80 CB LEU A 7 -56.934 -79.114 -28.266 1.00 0.00 C ATOM 81 CG LEU A 7 -58.391 -79.518 -28.495 1.00 0.00 C ATOM 82 CD1 LEU A 7 -58.447 -80.951 -29.028 1.00 0.00 C ATOM 83 CD2 LEU A 7 -59.157 -79.438 -27.172 1.00 0.00 C ATOM 0 H LEU A 7 -55.048 -76.711 -27.994 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.866 -77.235 -27.779 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.380 -79.165 -29.203 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.457 -79.810 -27.576 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.844 -78.842 -29.220 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -59.486 -81.238 -29.191 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -57.902 -81.010 -29.970 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -57.993 -81.627 -28.303 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -60.196 -79.726 -27.335 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -58.703 -80.113 -26.447 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -59.119 -78.418 -26.791 1.00 0.00 H new ATOM 95 N LYS A 8 -57.436 -77.486 -25.349 1.00 0.00 N ATOM 96 CA LYS A 8 -57.167 -77.504 -23.916 1.00 0.00 C ATOM 97 C LYS A 8 -58.450 -77.767 -23.133 1.00 0.00 C ATOM 98 O LYS A 8 -59.188 -76.834 -22.818 1.00 0.00 O ATOM 99 CB LYS A 8 -56.567 -76.166 -23.480 1.00 0.00 C ATOM 100 CG LYS A 8 -55.156 -76.029 -24.053 1.00 0.00 C ATOM 101 CD LYS A 8 -54.414 -74.906 -23.324 1.00 0.00 C ATOM 102 CE LYS A 8 -53.697 -75.480 -22.100 1.00 0.00 C ATOM 103 NZ LYS A 8 -52.362 -76.000 -22.507 1.00 0.00 N ATOM 0 H LYS A 8 -58.400 -77.265 -25.599 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.457 -78.305 -23.709 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -57.193 -75.344 -23.827 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -56.537 -76.106 -22.392 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.615 -76.968 -23.942 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -55.205 -75.813 -25.120 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -53.694 -74.437 -23.994 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -55.116 -74.131 -23.017 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -53.582 -74.710 -21.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -54.292 -76.280 -21.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -51.873 -76.390 -21.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -52.483 -76.747 -23.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -51.796 -75.226 -22.909 1.00 0.00 H new HETATM 117 N NH2 A 9 -58.762 -78.990 -22.800 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.234 -75.082 -39.679 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.862 -74.922 -39.398 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.189 -76.292 -39.507 1.00 0.00 C HETATM 124 N2 A2G A 10 -53.774 -76.184 -39.174 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.356 -76.822 -40.932 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.901 -78.165 -40.994 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.833 -76.765 -41.328 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.564 -77.716 -40.570 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.381 -75.363 -41.053 1.00 0.00 C HETATM 130 C6 A2G A 10 -58.868 -75.311 -41.409 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.178 -76.369 -42.304 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.272 -76.791 -38.103 1.00 0.00 C HETATM 133 O7 A2G A 10 -53.955 -77.472 -37.337 1.00 0.00 O HETATM 134 C8 A2G A 10 -51.800 -76.523 -37.807 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.840 -77.314 -39.720 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.663 -78.773 -40.897 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.159 -75.633 -39.773 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.193 -76.851 -38.651 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.650 -75.455 -37.646 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.503 -77.070 -36.912 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.110 -74.351 -41.866 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.837 -74.634 -41.653 1.00 0.00 H new HETATM 0 H4 A2G A 10 -56.933 -76.993 -42.389 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.772 -76.209 -41.618 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.657 -76.983 -38.806 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.131 -76.337 -42.531 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.472 -75.396 -40.506 1.00 0.00 H new