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= -0.5 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.871 USER MOD Single : A 8 LYS NZ :NH3+ -150:sc= -0.18 (180deg=-0.941) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.088 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.118 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0367 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -50.939 -71.324 -41.470 1.00 0.00 C HETATM 2 O ACE A 1 -51.995 -71.533 -42.065 1.00 0.00 O HETATM 3 CH3 ACE A 1 -49.901 -70.358 -42.031 1.00 0.00 C HETATM 0 H1 ACE A 1 -49.731 -69.552 -41.318 1.00 0.00 H new HETATM 0 H2 ACE A 1 -48.966 -70.890 -42.206 1.00 0.00 H new HETATM 0 H3 ACE A 1 -50.263 -69.941 -42.971 1.00 0.00 H new ATOM 7 N PRO A 2 -50.652 -71.909 -40.339 1.00 0.00 N ATOM 8 CA PRO A 2 -51.566 -72.875 -39.672 1.00 0.00 C ATOM 9 C PRO A 2 -53.011 -72.385 -39.667 1.00 0.00 C ATOM 10 O PRO A 2 -53.272 -71.191 -39.807 1.00 0.00 O ATOM 11 CB PRO A 2 -51.024 -72.988 -38.237 1.00 0.00 C ATOM 12 CG PRO A 2 -49.831 -72.082 -38.146 1.00 0.00 C ATOM 13 CD PRO A 2 -49.423 -71.714 -39.571 1.00 0.00 C ATOM 0 HA PRO A 2 -51.587 -73.832 -40.193 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.785 -72.697 -37.513 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.745 -74.017 -38.010 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.073 -71.187 -37.573 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.011 -72.579 -37.629 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.069 -70.685 -39.634 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -48.617 -72.351 -39.935 1.00 0.00 H new ATOM 21 N THR A 3 -53.946 -73.316 -39.505 1.00 0.00 N ATOM 22 CA THR A 3 -55.362 -72.967 -39.485 1.00 0.00 C ATOM 23 C THR A 3 -56.113 -73.835 -38.481 1.00 0.00 C ATOM 24 O THR A 3 -57.323 -74.032 -38.598 1.00 0.00 O ATOM 25 CB THR A 3 -55.966 -73.155 -40.878 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.817 -74.506 -41.256 1.00 0.00 O ATOM 27 CG2 THR A 3 -55.227 -72.276 -41.887 1.00 0.00 C ATOM 0 H THR A 3 -53.751 -74.310 -39.387 1.00 0.00 H new ATOM 0 HA THR A 3 -55.456 -71.923 -39.187 1.00 0.00 H new ATOM 0 HB THR A 3 -57.020 -72.877 -40.859 1.00 0.00 H new ATOM 0 HG21 THR A 3 -55.662 -72.414 -42.877 1.00 0.00 H new ATOM 0 HG22 THR A 3 -55.318 -71.230 -41.594 1.00 0.00 H new ATOM 0 HG23 THR A 3 -54.174 -72.556 -41.911 1.00 0.00 H new ATOM 34 N THR A 4 -55.388 -74.352 -37.494 1.00 0.00 N ATOM 35 CA THR A 4 -55.997 -75.199 -36.474 1.00 0.00 C ATOM 36 C THR A 4 -56.474 -74.357 -35.294 1.00 0.00 C ATOM 37 O THR A 4 -55.909 -73.302 -35.003 1.00 0.00 O ATOM 38 CB THR A 4 -54.987 -76.240 -35.987 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.681 -77.384 -35.512 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.145 -75.645 -34.857 1.00 0.00 C ATOM 0 H THR A 4 -54.386 -74.201 -37.379 1.00 0.00 H new ATOM 0 HA THR A 4 -56.855 -75.706 -36.914 1.00 0.00 H new ATOM 0 HB THR A 4 -54.334 -76.528 -36.811 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.035 -78.053 -35.201 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.426 -76.387 -34.510 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.613 -74.767 -35.223 1.00 0.00 H new ATOM 0 HG23 THR A 4 -54.796 -75.357 -34.031 1.00 0.00 H new ATOM 48 N THR A 5 -57.515 -74.830 -34.618 1.00 0.00 N ATOM 49 CA THR A 5 -58.059 -74.113 -33.471 1.00 0.00 C ATOM 50 C THR A 5 -57.212 -74.370 -32.228 1.00 0.00 C ATOM 51 O THR A 5 -56.548 -75.400 -32.118 1.00 0.00 O ATOM 52 CB THR A 5 -59.499 -74.560 -33.210 1.00 0.00 C ATOM 53 OG1 THR A 5 -60.354 -73.426 -33.228 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.584 -75.244 -31.846 1.00 0.00 C ATOM 0 H THR A 5 -57.996 -75.701 -34.842 1.00 0.00 H new ATOM 0 HA THR A 5 -58.045 -73.046 -33.693 1.00 0.00 H new ATOM 0 HB THR A 5 -59.808 -75.262 -33.984 1.00 0.00 H new ATOM 0 HG1 THR A 5 -61.277 -73.710 -33.063 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.610 -75.562 -31.662 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.927 -76.114 -31.834 1.00 0.00 H new ATOM 0 HG23 THR A 5 -59.275 -74.545 -31.069 1.00 0.00 H new ATOM 62 N PRO A 6 -57.228 -73.452 -31.301 1.00 0.00 N ATOM 63 CA PRO A 6 -56.448 -73.561 -30.039 1.00 0.00 C ATOM 64 C PRO A 6 -56.558 -74.950 -29.417 1.00 0.00 C ATOM 65 O PRO A 6 -57.409 -75.750 -29.806 1.00 0.00 O ATOM 66 CB PRO A 6 -57.064 -72.499 -29.114 1.00 0.00 C ATOM 67 CG PRO A 6 -58.167 -71.835 -29.883 1.00 0.00 C ATOM 68 CD PRO A 6 -57.994 -72.208 -31.353 1.00 0.00 C ATOM 0 HA PRO A 6 -55.383 -73.405 -30.211 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -57.450 -72.958 -28.204 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -56.313 -71.770 -28.810 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.140 -72.162 -29.517 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -58.126 -70.753 -29.755 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.955 -72.349 -31.847 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -57.463 -71.432 -31.904 1.00 0.00 H new ATOM 76 N LEU A 7 -55.692 -75.230 -28.448 1.00 0.00 N ATOM 77 CA LEU A 7 -55.701 -76.527 -27.779 1.00 0.00 C ATOM 78 C LEU A 7 -54.910 -76.462 -26.477 1.00 0.00 C ATOM 79 O LEU A 7 -53.862 -75.821 -26.407 1.00 0.00 O ATOM 80 CB LEU A 7 -55.095 -77.591 -28.696 1.00 0.00 C ATOM 81 CG LEU A 7 -53.680 -77.173 -29.098 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.668 -78.152 -28.500 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.561 -77.187 -30.624 1.00 0.00 C ATOM 0 H LEU A 7 -54.980 -74.582 -28.110 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.733 -76.791 -27.550 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.070 -78.554 -28.186 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.715 -77.716 -29.584 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.478 -76.169 -28.725 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.660 -77.854 -28.787 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.753 -78.145 -27.413 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.869 -79.156 -28.873 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.553 -76.889 -30.913 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -53.763 -78.192 -30.996 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -54.282 -76.490 -31.052 1.00 0.00 H new ATOM 95 N LYS A 8 -55.418 -77.132 -25.448 1.00 0.00 N ATOM 96 CA LYS A 8 -54.750 -77.145 -24.151 1.00 0.00 C ATOM 97 C LYS A 8 -55.162 -78.374 -23.348 1.00 0.00 C ATOM 98 O LYS A 8 -55.856 -79.250 -23.864 1.00 0.00 O ATOM 99 CB LYS A 8 -55.104 -75.879 -23.369 1.00 0.00 C ATOM 100 CG LYS A 8 -53.888 -75.419 -22.563 1.00 0.00 C ATOM 101 CD LYS A 8 -54.280 -74.236 -21.677 1.00 0.00 C ATOM 102 CE LYS A 8 -54.165 -74.639 -20.205 1.00 0.00 C ATOM 103 NZ LYS A 8 -54.946 -75.886 -19.970 1.00 0.00 N ATOM 0 H LYS A 8 -56.284 -77.670 -25.486 1.00 0.00 H new ATOM 0 HA LYS A 8 -53.673 -77.179 -24.318 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -55.418 -75.092 -24.054 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -55.943 -76.074 -22.701 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -53.514 -76.239 -21.949 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -53.080 -75.131 -23.236 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -53.633 -73.384 -21.883 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -55.300 -73.923 -21.901 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -53.119 -74.797 -19.940 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -54.538 -73.838 -19.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -55.300 -75.895 -18.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -55.749 -75.922 -20.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -54.334 -76.713 -20.124 1.00 0.00 H new HETATM 117 N NH2 A 9 -54.774 -78.491 -22.108 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.614 -74.563 -42.743 1.00 0.00 O HETATM 122 C1 A2G A 10 -57.094 -75.040 -41.523 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.966 -76.562 -41.620 1.00 0.00 C HETATM 124 N2 A2G A 10 -56.479 -77.106 -40.358 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.999 -76.913 -42.753 1.00 0.00 C HETATM 126 O3 A2G A 10 -56.016 -78.315 -42.972 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.429 -76.191 -44.032 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.650 -76.744 -44.500 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.622 -74.702 -43.737 1.00 0.00 C HETATM 130 C6 A2G A 10 -57.092 -73.981 -45.002 1.00 0.00 C HETATM 131 O6 A2G A 10 -56.569 -74.644 -46.145 1.00 0.00 O HETATM 132 C7 A2G A 10 -57.192 -77.992 -39.671 1.00 0.00 C HETATM 133 O7 A2G A 10 -58.290 -78.406 -40.046 1.00 0.00 O HETATM 134 C8 A2G A 10 -56.581 -78.478 -38.362 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.401 -76.313 -44.041 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.731 -78.539 -43.603 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -55.575 -76.801 -39.996 1.00 0.00 H new HETATM 0 H8B A2G A 10 -55.622 -78.955 -38.563 1.00 0.00 H new HETATM 0 H8A A2G A 10 -56.431 -77.630 -37.694 1.00 0.00 H new HETATM 0 H8 A2G A 10 -57.252 -79.196 -37.892 1.00 0.00 H new HETATM 0 H6 A2G A 10 -56.760 -72.943 -44.987 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.679 -74.272 -43.401 1.00 0.00 H new HETATM 0 H4 A2G A 10 -55.660 -76.313 -44.794 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.991 -76.600 -42.481 1.00 0.00 H new HETATM 0 H2 A2G A 10 -57.944 -76.996 -41.829 1.00 0.00 H new HETATM 0 H15 A2G A 10 -56.871 -74.184 -46.956 1.00 0.00 H new HETATM 0 H14 A2G A 10 -58.181 -73.967 -45.043 1.00 0.00 H new