USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 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= -0.159 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.33 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0828) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0919 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.105 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0441 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -54.278 -71.641 -43.627 1.00 0.00 C HETATM 2 O ACE A 1 -55.286 -71.851 -42.952 1.00 0.00 O HETATM 3 CH3 ACE A 1 -54.335 -70.748 -44.862 1.00 0.00 C HETATM 0 H1 ACE A 1 -53.657 -69.904 -44.732 1.00 0.00 H new HETATM 0 H2 ACE A 1 -54.037 -71.321 -45.740 1.00 0.00 H new HETATM 0 H3 ACE A 1 -55.352 -70.379 -44.998 1.00 0.00 H new ATOM 7 N PRO A 2 -53.121 -72.164 -43.328 1.00 0.00 N ATOM 8 CA PRO A 2 -52.914 -73.055 -42.155 1.00 0.00 C ATOM 9 C PRO A 2 -53.605 -72.522 -40.902 1.00 0.00 C ATOM 10 O PRO A 2 -53.487 -71.342 -40.572 1.00 0.00 O ATOM 11 CB PRO A 2 -51.388 -73.094 -41.966 1.00 0.00 C ATOM 12 CG PRO A 2 -50.792 -72.226 -43.036 1.00 0.00 C ATOM 13 CD PRO A 2 -51.881 -71.963 -44.075 1.00 0.00 C ATOM 0 HA PRO A 2 -53.343 -74.043 -42.321 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.112 -72.730 -40.976 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -51.015 -74.115 -42.046 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.432 -71.288 -42.612 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.935 -72.718 -43.495 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.815 -70.953 -44.479 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -51.805 -72.649 -44.919 1.00 0.00 H new ATOM 21 N THR A 3 -54.327 -73.398 -40.211 1.00 0.00 N ATOM 22 CA THR A 3 -55.034 -73.004 -39.000 1.00 0.00 C ATOM 23 C THR A 3 -54.210 -73.340 -37.762 1.00 0.00 C ATOM 24 O THR A 3 -53.443 -74.302 -37.754 1.00 0.00 O ATOM 25 CB THR A 3 -56.392 -73.708 -38.929 1.00 0.00 C ATOM 26 OG1 THR A 3 -56.554 -74.494 -40.093 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.501 -72.654 -38.878 1.00 0.00 C ATOM 0 H THR A 3 -54.437 -74.379 -40.467 1.00 0.00 H new ATOM 0 HA THR A 3 -55.192 -71.926 -39.031 1.00 0.00 H new ATOM 0 HB THR A 3 -56.443 -74.337 -38.040 1.00 0.00 H new ATOM 0 HG21 THR A 3 -58.471 -73.149 -38.827 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.367 -72.027 -37.996 1.00 0.00 H new ATOM 0 HG23 THR A 3 -57.456 -72.035 -39.774 1.00 0.00 H new ATOM 34 N THR A 4 -54.375 -72.536 -36.716 1.00 0.00 N ATOM 35 CA THR A 4 -53.643 -72.750 -35.473 1.00 0.00 C ATOM 36 C THR A 4 -54.475 -72.291 -34.279 1.00 0.00 C ATOM 37 O THR A 4 -54.978 -71.168 -34.256 1.00 0.00 O ATOM 38 CB THR A 4 -52.321 -71.980 -35.504 1.00 0.00 C ATOM 39 OG1 THR A 4 -51.687 -72.181 -36.759 1.00 0.00 O ATOM 40 CG2 THR A 4 -51.411 -72.480 -34.381 1.00 0.00 C ATOM 0 H THR A 4 -55.006 -71.734 -36.704 1.00 0.00 H new ATOM 0 HA THR A 4 -53.438 -73.816 -35.372 1.00 0.00 H new ATOM 0 HB THR A 4 -52.515 -70.917 -35.363 1.00 0.00 H new ATOM 0 HG1 THR A 4 -50.841 -71.687 -36.781 1.00 0.00 H new ATOM 0 HG21 THR A 4 -50.470 -71.931 -34.404 1.00 0.00 H new ATOM 0 HG22 THR A 4 -51.900 -72.323 -33.419 1.00 0.00 H new ATOM 0 HG23 THR A 4 -51.214 -73.543 -34.518 1.00 0.00 H new ATOM 48 N THR A 5 -54.614 -73.167 -33.290 1.00 0.00 N ATOM 49 CA THR A 5 -55.387 -72.842 -32.097 1.00 0.00 C ATOM 50 C THR A 5 -55.007 -73.765 -30.943 1.00 0.00 C ATOM 51 O THR A 5 -54.714 -74.942 -31.147 1.00 0.00 O ATOM 52 CB THR A 5 -56.883 -72.977 -32.390 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.611 -72.098 -31.544 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.327 -74.418 -32.136 1.00 0.00 C ATOM 0 H THR A 5 -54.205 -74.101 -33.290 1.00 0.00 H new ATOM 0 HA THR A 5 -55.164 -71.814 -31.813 1.00 0.00 H new ATOM 0 HB THR A 5 -57.074 -72.720 -33.432 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.569 -72.182 -31.732 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.393 -74.513 -32.345 1.00 0.00 H new ATOM 0 HG22 THR A 5 -56.768 -75.091 -32.787 1.00 0.00 H new ATOM 0 HG23 THR A 5 -57.137 -74.679 -31.095 1.00 0.00 H new ATOM 62 N PRO A 6 -55.009 -73.247 -29.745 1.00 0.00 N ATOM 63 CA PRO A 6 -54.653 -74.024 -28.527 1.00 0.00 C ATOM 64 C PRO A 6 -55.310 -75.401 -28.514 1.00 0.00 C ATOM 65 O PRO A 6 -56.533 -75.516 -28.419 1.00 0.00 O ATOM 66 CB PRO A 6 -55.167 -73.164 -27.361 1.00 0.00 C ATOM 67 CG PRO A 6 -55.795 -71.940 -27.961 1.00 0.00 C ATOM 68 CD PRO A 6 -55.351 -71.864 -29.421 1.00 0.00 C ATOM 0 HA PRO A 6 -53.581 -74.215 -28.472 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -55.893 -73.717 -26.765 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -54.349 -72.890 -26.694 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -56.882 -71.994 -27.893 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -55.486 -71.046 -27.419 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -56.146 -71.486 -30.063 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -54.497 -71.199 -29.547 1.00 0.00 H new ATOM 76 N LEU A 7 -54.491 -76.443 -28.611 1.00 0.00 N ATOM 77 CA LEU A 7 -55.004 -77.808 -28.610 1.00 0.00 C ATOM 78 C LEU A 7 -55.401 -78.230 -27.199 1.00 0.00 C ATOM 79 O LEU A 7 -54.553 -78.615 -26.395 1.00 0.00 O ATOM 80 CB LEU A 7 -53.941 -78.766 -29.151 1.00 0.00 C ATOM 81 CG LEU A 7 -54.379 -79.298 -30.516 1.00 0.00 C ATOM 82 CD1 LEU A 7 -54.551 -78.130 -31.489 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.315 -80.256 -31.055 1.00 0.00 C ATOM 0 H LEU A 7 -53.477 -76.370 -28.691 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.886 -77.845 -29.250 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -52.984 -78.251 -29.240 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.795 -79.593 -28.457 1.00 0.00 H new ATOM 0 HG LEU A 7 -55.326 -79.827 -30.412 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -54.863 -78.510 -32.462 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -55.309 -77.446 -31.106 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.604 -77.601 -31.593 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -53.627 -80.636 -32.028 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.368 -79.727 -31.158 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.192 -81.089 -30.363 1.00 0.00 H new ATOM 95 N LYS A 8 -56.695 -78.155 -26.906 1.00 0.00 N ATOM 96 CA LYS A 8 -57.193 -78.532 -25.588 1.00 0.00 C ATOM 97 C LYS A 8 -58.669 -78.911 -25.662 1.00 0.00 C ATOM 98 O LYS A 8 -59.432 -78.299 -26.409 1.00 0.00 O ATOM 99 CB LYS A 8 -57.011 -77.371 -24.609 1.00 0.00 C ATOM 100 CG LYS A 8 -57.975 -76.239 -24.972 1.00 0.00 C ATOM 101 CD LYS A 8 -57.543 -74.953 -24.264 1.00 0.00 C ATOM 102 CE LYS A 8 -58.542 -73.838 -24.578 1.00 0.00 C ATOM 103 NZ LYS A 8 -59.786 -74.047 -23.784 1.00 0.00 N ATOM 0 H LYS A 8 -57.413 -77.839 -27.558 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.625 -79.394 -25.238 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -57.198 -77.709 -23.590 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -55.983 -77.011 -24.642 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -57.984 -76.087 -26.051 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -58.991 -76.504 -24.679 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -57.492 -75.117 -23.188 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -56.544 -74.663 -24.590 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -58.106 -72.867 -24.342 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -58.774 -73.833 -25.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -60.387 -73.201 -23.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -60.302 -74.869 -24.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -59.538 -74.217 -22.788 1.00 0.00 H new HETATM 117 N NH2 A 9 -59.120 -79.888 -24.924 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -58.174 -76.013 -40.847 1.00 0.00 O HETATM 122 C1 A2G A 10 -57.323 -75.641 -39.787 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.361 -76.804 -39.527 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.500 -76.504 -38.390 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.518 -77.045 -40.781 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.750 -78.228 -40.618 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.440 -77.199 -41.992 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.161 -78.419 -41.891 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.421 -76.025 -42.036 1.00 0.00 C HETATM 130 C6 A2G A 10 -58.375 -76.190 -43.222 1.00 0.00 C HETATM 131 O6 A2G A 10 -57.778 -77.029 -44.199 1.00 0.00 O HETATM 132 C7 A2G A 10 -55.545 -77.237 -37.282 1.00 0.00 C HETATM 133 O7 A2G A 10 -56.302 -78.197 -37.146 1.00 0.00 O HETATM 134 C8 A2G A 10 -54.644 -76.785 -36.138 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.985 -78.271 -41.381 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.216 -78.981 -41.038 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.852 -75.718 -38.445 1.00 0.00 H new HETATM 0 H8B A2G A 10 -53.605 -76.800 -36.466 1.00 0.00 H new HETATM 0 H8A A2G A 10 -54.916 -75.773 -35.839 1.00 0.00 H new HETATM 0 H8 A2G A 10 -54.767 -77.459 -35.290 1.00 0.00 H new HETATM 0 H6 A2G A 10 -58.605 -75.217 -43.655 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.865 -75.094 -42.142 1.00 0.00 H new HETATM 0 H4 A2G A 10 -55.843 -77.209 -42.904 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.850 -76.198 -40.937 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.932 -77.703 -39.294 1.00 0.00 H new HETATM 0 H15 A2G A 10 -58.390 -77.135 -44.957 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.318 -76.620 -42.886 1.00 0.00 H new