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 180:sc= 0.111 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.076 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.0969 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0772 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -53.569 -73.097 -43.292 1.00 0.00 C HETATM 2 O ACE A 1 -54.055 -73.517 -42.241 1.00 0.00 O HETATM 3 CH3 ACE A 1 -54.351 -73.162 -44.598 1.00 0.00 C HETATM 0 H1 ACE A 1 -54.484 -72.155 -44.993 1.00 0.00 H new HETATM 0 H2 ACE A 1 -53.802 -73.765 -45.321 1.00 0.00 H new HETATM 0 H3 ACE A 1 -55.327 -73.612 -44.416 1.00 0.00 H new ATOM 7 N PRO A 2 -52.371 -72.581 -43.343 1.00 0.00 N ATOM 8 CA PRO A 2 -51.492 -72.452 -42.151 1.00 0.00 C ATOM 9 C PRO A 2 -52.250 -71.922 -40.936 1.00 0.00 C ATOM 10 O PRO A 2 -52.387 -70.712 -40.758 1.00 0.00 O ATOM 11 CB PRO A 2 -50.398 -71.464 -42.585 1.00 0.00 C ATOM 12 CG PRO A 2 -50.701 -71.069 -44.000 1.00 0.00 C ATOM 13 CD PRO A 2 -51.724 -72.062 -44.547 1.00 0.00 C ATOM 0 HA PRO A 2 -51.090 -73.417 -41.843 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.388 -70.590 -41.934 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.413 -71.925 -42.516 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -51.095 -70.053 -44.038 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.794 -71.082 -44.604 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -52.440 -71.577 -45.210 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -51.246 -72.856 -45.120 1.00 0.00 H new ATOM 21 N THR A 3 -52.739 -72.836 -40.105 1.00 0.00 N ATOM 22 CA THR A 3 -53.480 -72.449 -38.910 1.00 0.00 C ATOM 23 C THR A 3 -53.176 -73.403 -37.759 1.00 0.00 C ATOM 24 O THR A 3 -52.332 -74.291 -37.882 1.00 0.00 O ATOM 25 CB THR A 3 -54.982 -72.459 -39.201 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.329 -73.717 -39.740 1.00 0.00 O ATOM 27 CG2 THR A 3 -55.320 -71.374 -40.224 1.00 0.00 C ATOM 0 H THR A 3 -52.637 -73.843 -40.235 1.00 0.00 H new ATOM 0 HA THR A 3 -53.172 -71.443 -38.624 1.00 0.00 H new ATOM 0 HB THR A 3 -55.533 -72.272 -38.280 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.391 -71.386 -40.427 1.00 0.00 H new ATOM 0 HG22 THR A 3 -55.037 -70.399 -39.827 1.00 0.00 H new ATOM 0 HG23 THR A 3 -54.773 -71.562 -41.148 1.00 0.00 H new ATOM 34 N THR A 4 -53.871 -73.214 -36.642 1.00 0.00 N ATOM 35 CA THR A 4 -53.667 -74.064 -35.474 1.00 0.00 C ATOM 36 C THR A 4 -54.964 -74.210 -34.686 1.00 0.00 C ATOM 37 O THR A 4 -55.616 -73.221 -34.355 1.00 0.00 O ATOM 38 CB THR A 4 -52.585 -73.465 -34.574 1.00 0.00 C ATOM 39 OG1 THR A 4 -52.692 -74.021 -33.271 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.763 -71.947 -34.498 1.00 0.00 C ATOM 0 H THR A 4 -54.575 -72.486 -36.521 1.00 0.00 H new ATOM 0 HA THR A 4 -53.349 -75.049 -35.816 1.00 0.00 H new ATOM 0 HB THR A 4 -51.603 -73.693 -34.987 1.00 0.00 H new ATOM 0 HG1 THR A 4 -51.998 -73.639 -32.694 1.00 0.00 H new ATOM 0 HG21 THR A 4 -51.991 -71.522 -33.856 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.679 -71.520 -35.498 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.745 -71.716 -34.086 1.00 0.00 H new ATOM 48 N THR A 5 -55.333 -75.452 -34.386 1.00 0.00 N ATOM 49 CA THR A 5 -56.554 -75.716 -33.634 1.00 0.00 C ATOM 50 C THR A 5 -56.326 -75.488 -32.143 1.00 0.00 C ATOM 51 O THR A 5 -55.199 -75.578 -31.655 1.00 0.00 O ATOM 52 CB THR A 5 -57.009 -77.158 -33.868 1.00 0.00 C ATOM 53 OG1 THR A 5 -55.879 -77.968 -34.160 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.989 -77.202 -35.042 1.00 0.00 C ATOM 0 H THR A 5 -54.808 -76.286 -34.650 1.00 0.00 H new ATOM 0 HA THR A 5 -57.327 -75.030 -33.980 1.00 0.00 H new ATOM 0 HB THR A 5 -57.503 -77.533 -32.972 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.169 -78.892 -34.308 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.312 -78.230 -35.208 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.856 -76.581 -34.816 1.00 0.00 H new ATOM 0 HG23 THR A 5 -57.498 -76.827 -35.940 1.00 0.00 H new ATOM 62 N PRO A 6 -57.373 -75.195 -31.422 1.00 0.00 N ATOM 63 CA PRO A 6 -57.304 -74.941 -29.958 1.00 0.00 C ATOM 64 C PRO A 6 -56.433 -75.969 -29.240 1.00 0.00 C ATOM 65 O PRO A 6 -56.750 -77.158 -29.217 1.00 0.00 O ATOM 66 CB PRO A 6 -58.762 -75.036 -29.482 1.00 0.00 C ATOM 67 CG PRO A 6 -59.599 -75.342 -30.690 1.00 0.00 C ATOM 68 CD PRO A 6 -58.741 -75.073 -31.924 1.00 0.00 C ATOM 0 HA PRO A 6 -56.851 -73.974 -29.740 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.872 -75.816 -28.729 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.079 -74.101 -29.020 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.931 -76.380 -30.673 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.495 -74.721 -30.703 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.943 -75.792 -32.718 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.930 -74.082 -32.336 1.00 0.00 H new ATOM 76 N LEU A 7 -55.333 -75.502 -28.657 1.00 0.00 N ATOM 77 CA LEU A 7 -54.424 -76.390 -27.942 1.00 0.00 C ATOM 78 C LEU A 7 -55.004 -76.769 -26.583 1.00 0.00 C ATOM 79 O LEU A 7 -54.352 -76.602 -25.551 1.00 0.00 O ATOM 80 CB LEU A 7 -53.069 -75.705 -27.749 1.00 0.00 C ATOM 81 CG LEU A 7 -52.406 -75.491 -29.110 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.884 -74.056 -29.204 1.00 0.00 C ATOM 83 CD2 LEU A 7 -51.239 -76.468 -29.267 1.00 0.00 C ATOM 0 H LEU A 7 -55.051 -74.522 -28.665 1.00 0.00 H new ATOM 0 HA LEU A 7 -54.291 -77.296 -28.533 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.202 -74.749 -27.243 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -52.428 -76.316 -27.113 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.136 -75.665 -29.901 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.411 -73.904 -30.174 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.714 -73.359 -29.091 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.154 -73.882 -28.414 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -50.766 -76.316 -30.237 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -50.510 -76.294 -28.476 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -51.609 -77.491 -29.200 1.00 0.00 H new ATOM 95 N LYS A 8 -56.231 -77.279 -26.590 1.00 0.00 N ATOM 96 CA LYS A 8 -56.888 -77.679 -25.351 1.00 0.00 C ATOM 97 C LYS A 8 -56.454 -79.083 -24.942 1.00 0.00 C ATOM 98 O LYS A 8 -55.269 -79.324 -24.712 1.00 0.00 O ATOM 99 CB LYS A 8 -58.407 -77.644 -25.531 1.00 0.00 C ATOM 100 CG LYS A 8 -58.870 -76.195 -25.694 1.00 0.00 C ATOM 101 CD LYS A 8 -59.437 -75.689 -24.367 1.00 0.00 C ATOM 102 CE LYS A 8 -59.538 -74.163 -24.403 1.00 0.00 C ATOM 103 NZ LYS A 8 -60.179 -73.676 -23.148 1.00 0.00 N ATOM 0 H LYS A 8 -56.787 -77.424 -27.433 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.599 -76.980 -24.567 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -58.694 -78.229 -26.405 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -58.896 -78.098 -24.669 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -58.035 -75.568 -26.008 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -59.628 -76.130 -26.474 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -60.420 -76.125 -24.190 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -58.796 -76.002 -23.543 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -58.546 -73.725 -24.510 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -60.121 -73.847 -25.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -60.247 -72.639 -23.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -61.132 -74.084 -23.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -59.605 -73.965 -22.330 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.347 -80.027 -24.838 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.351 -73.846 -38.582 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.080 -74.424 -38.779 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.279 -75.854 -39.287 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.989 -76.510 -39.457 1.00 0.00 N HETATM 125 C3 A2G A 10 -57.030 -75.814 -40.619 1.00 0.00 C HETATM 126 O3 A2G A 10 -57.381 -77.135 -41.005 1.00 0.00 O HETATM 127 C4 A2G A 10 -58.298 -74.972 -40.465 1.00 0.00 C HETATM 128 O4 A2G A 10 -59.218 -75.653 -39.624 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.942 -73.621 -39.843 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.212 -72.791 -39.649 1.00 0.00 C HETATM 131 O6 A2G A 10 -60.238 -73.292 -40.493 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.645 -77.556 -38.713 1.00 0.00 C HETATM 133 O7 A2G A 10 -55.380 -78.031 -37.846 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.250 -78.122 -38.949 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.982 -75.496 -38.686 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -58.307 -77.318 -40.740 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.338 -76.160 -40.160 1.00 0.00 H new HETATM 0 H8B A2G A 10 -53.160 -78.449 -39.985 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.506 -77.352 -38.746 1.00 0.00 H new HETATM 0 H8 A2G A 10 -53.085 -78.971 -38.285 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.014 -71.744 -39.881 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.254 -73.087 -40.499 1.00 0.00 H new HETATM 0 H4 A2G A 10 -58.749 -74.812 -41.444 1.00 0.00 H new HETATM 0 H3 A2G A 10 -56.391 -75.371 -41.383 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.861 -76.420 -38.560 1.00 0.00 H new HETATM 0 H15 A2G A 10 -61.053 -72.762 -40.368 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.531 -72.832 -38.607 1.00 0.00 H new