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 3 THR OG1 : rot 180:sc= -0.44 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0837 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0871 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.0869 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.142 -10.906 -45.669 1.00 0.00 C HETATM 2 O ACE A 1 -32.005 -10.513 -46.827 1.00 0.00 O HETATM 3 CH3 ACE A 1 -33.086 -12.057 -45.338 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.522 -12.870 -44.880 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.852 -11.711 -44.644 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.559 -12.414 -46.253 1.00 0.00 H new ATOM 7 N PRO A 2 -31.494 -10.366 -44.673 1.00 0.00 N ATOM 8 CA PRO A 2 -30.542 -9.236 -44.842 1.00 0.00 C ATOM 9 C PRO A 2 -29.609 -9.449 -46.032 1.00 0.00 C ATOM 10 O PRO A 2 -29.679 -8.724 -47.024 1.00 0.00 O ATOM 11 CB PRO A 2 -29.747 -9.202 -43.526 1.00 0.00 C ATOM 12 CG PRO A 2 -30.276 -10.313 -42.666 1.00 0.00 C ATOM 13 CD PRO A 2 -31.599 -10.774 -43.272 1.00 0.00 C ATOM 0 HA PRO A 2 -31.062 -8.300 -45.045 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.682 -9.334 -43.715 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.865 -8.239 -43.029 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.565 -11.138 -42.626 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -30.423 -9.968 -41.642 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -31.730 -11.852 -43.177 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -32.451 -10.305 -42.780 1.00 0.00 H new ATOM 21 N THR A 3 -28.738 -10.446 -45.925 1.00 0.00 N ATOM 22 CA THR A 3 -27.797 -10.745 -46.998 1.00 0.00 C ATOM 23 C THR A 3 -28.415 -11.718 -47.996 1.00 0.00 C ATOM 24 O THR A 3 -29.453 -12.323 -47.728 1.00 0.00 O ATOM 25 CB THR A 3 -26.518 -11.349 -46.417 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.948 -12.245 -47.361 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.846 -12.103 -45.127 1.00 0.00 C ATOM 0 H THR A 3 -28.664 -11.057 -45.112 1.00 0.00 H new ATOM 0 HA THR A 3 -27.557 -9.816 -47.515 1.00 0.00 H new ATOM 0 HB THR A 3 -25.807 -10.552 -46.197 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.127 -12.632 -46.991 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.933 -12.533 -44.715 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.282 -11.414 -44.404 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.557 -12.900 -45.342 1.00 0.00 H new ATOM 35 N THR A 4 -27.768 -11.866 -49.148 1.00 0.00 N ATOM 36 CA THR A 4 -28.263 -12.771 -50.180 1.00 0.00 C ATOM 37 C THR A 4 -27.653 -14.159 -50.013 1.00 0.00 C ATOM 38 O THR A 4 -26.654 -14.329 -49.315 1.00 0.00 O ATOM 39 CB THR A 4 -27.917 -12.221 -51.565 1.00 0.00 C ATOM 40 OG1 THR A 4 -26.781 -11.373 -51.466 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.103 -11.428 -52.114 1.00 0.00 C ATOM 0 H THR A 4 -26.907 -11.376 -49.389 1.00 0.00 H new ATOM 0 HA THR A 4 -29.346 -12.849 -50.081 1.00 0.00 H new ATOM 0 HB THR A 4 -27.695 -13.048 -52.239 1.00 0.00 H new ATOM 0 HG1 THR A 4 -26.557 -11.021 -52.353 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.854 -11.037 -53.101 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.973 -12.081 -52.191 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.329 -10.600 -51.442 1.00 0.00 H new ATOM 49 N THR A 5 -28.262 -15.148 -50.659 1.00 0.00 N ATOM 50 CA THR A 5 -27.775 -16.520 -50.567 1.00 0.00 C ATOM 51 C THR A 5 -28.121 -17.298 -51.833 1.00 0.00 C ATOM 52 O THR A 5 -29.050 -16.943 -52.558 1.00 0.00 O ATOM 53 CB THR A 5 -28.399 -17.214 -49.353 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.788 -16.968 -49.358 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.802 -16.644 -48.066 1.00 0.00 C ATOM 0 H THR A 5 -29.087 -15.027 -51.247 1.00 0.00 H new ATOM 0 HA THR A 5 -26.691 -16.495 -50.455 1.00 0.00 H new ATOM 0 HB THR A 5 -28.199 -18.284 -49.402 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.250 -17.142 -47.206 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.725 -16.809 -48.060 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.005 -15.574 -48.013 1.00 0.00 H new ATOM 62 N PRO A 6 -27.390 -18.343 -52.103 1.00 0.00 N ATOM 63 CA PRO A 6 -27.606 -19.195 -53.304 1.00 0.00 C ATOM 64 C PRO A 6 -29.084 -19.505 -53.526 1.00 0.00 C ATOM 65 O PRO A 6 -29.702 -20.224 -52.741 1.00 0.00 O ATOM 66 CB PRO A 6 -26.818 -20.481 -53.009 1.00 0.00 C ATOM 67 CG PRO A 6 -26.190 -20.311 -51.657 1.00 0.00 C ATOM 68 CD PRO A 6 -26.274 -18.830 -51.294 1.00 0.00 C ATOM 0 HA PRO A 6 -27.275 -18.696 -54.215 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.478 -21.349 -53.021 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.056 -20.649 -53.770 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.709 -20.918 -50.915 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.152 -20.644 -51.672 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.458 -18.688 -50.229 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.348 -18.306 -51.530 1.00 0.00 H new ATOM 76 N LEU A 7 -29.644 -18.958 -54.600 1.00 0.00 N ATOM 77 CA LEU A 7 -31.050 -19.179 -54.913 1.00 0.00 C ATOM 78 C LEU A 7 -31.271 -20.604 -55.412 1.00 0.00 C ATOM 79 O LEU A 7 -30.319 -21.308 -55.749 1.00 0.00 O ATOM 80 CB LEU A 7 -31.510 -18.187 -55.982 1.00 0.00 C ATOM 81 CG LEU A 7 -30.743 -18.442 -57.281 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.684 -19.055 -58.318 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.192 -17.117 -57.814 1.00 0.00 C ATOM 0 H LEU A 7 -29.149 -18.362 -55.264 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.632 -19.029 -54.004 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.581 -18.292 -56.153 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.340 -17.165 -55.642 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.919 -19.129 -57.088 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.137 -19.236 -59.243 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.079 -19.998 -57.939 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.508 -18.369 -58.512 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.645 -17.296 -58.740 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.017 -16.431 -58.007 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.521 -16.679 -57.075 1.00 0.00 H new ATOM 95 N LYS A 8 -32.531 -21.022 -55.455 1.00 0.00 N ATOM 96 CA LYS A 8 -32.864 -22.366 -55.913 1.00 0.00 C ATOM 97 C LYS A 8 -32.829 -22.437 -57.436 1.00 0.00 C ATOM 98 O LYS A 8 -33.693 -21.871 -58.106 1.00 0.00 O ATOM 99 CB LYS A 8 -34.257 -22.757 -55.415 1.00 0.00 C ATOM 100 CG LYS A 8 -34.340 -22.536 -53.904 1.00 0.00 C ATOM 101 CD LYS A 8 -34.873 -23.802 -53.230 1.00 0.00 C ATOM 102 CE LYS A 8 -33.819 -24.907 -53.314 1.00 0.00 C ATOM 103 NZ LYS A 8 -34.436 -26.140 -53.878 1.00 0.00 N ATOM 0 H LYS A 8 -33.333 -20.455 -55.181 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.126 -23.060 -55.511 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -35.016 -22.162 -55.922 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.460 -23.801 -55.652 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.355 -22.288 -53.508 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.994 -21.692 -53.685 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -35.118 -23.597 -52.188 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -35.794 -24.125 -53.716 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -32.988 -24.584 -53.941 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -33.411 -25.112 -52.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -33.720 -26.892 -53.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.215 -26.451 -53.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -34.804 -25.940 -54.830 1.00 0.00 H new HETATM 117 N NH2 A 9 -31.874 -23.102 -58.028 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.330 -19.182 -48.854 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.447 -18.137 -49.793 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.933 -17.812 -49.965 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.106 -16.768 -50.967 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.504 -17.353 -48.621 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.915 -17.229 -48.724 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.161 -18.382 -47.542 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.885 -19.580 -47.781 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.660 -18.678 -47.580 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.316 -19.736 -46.528 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.585 -19.221 -45.233 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.866 -16.965 -52.040 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.461 -18.020 -52.254 1.00 10.00 O HETATM 134 C8 A2G A 10 -32.944 -15.808 -53.030 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.395 -20.136 -48.423 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.337 -18.081 -48.485 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.636 -15.871 -50.843 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.351 -14.929 -52.531 1.00 10.00 H new HETATM 0 H8A A2G A 10 -31.946 -15.583 -53.406 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.591 -16.084 -53.862 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.266 -20.016 -46.609 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.102 -17.764 -47.375 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.430 -17.985 -46.563 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.072 -16.389 -48.354 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.464 -18.703 -50.301 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.367 -19.899 -44.560 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.901 -20.639 -46.700 1.00 10.00 H new