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 USER MOD Single : A 5 THR OG1 : rot -71:sc= 1.08 USER MOD Single : A 8 LYS NZ :NH3+ 139:sc= -0.906 (180deg=-2.74!) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0734 USER MOD Single : A 10 A2G O4 : rot 84:sc= 0.0787 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0728 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -53.369 -73.309 -43.675 1.00 0.00 C HETATM 2 O ACE A 1 -54.434 -73.672 -43.182 1.00 0.00 O HETATM 3 CH3 ACE A 1 -53.234 -73.098 -45.180 1.00 0.00 C HETATM 0 H1 ACE A 1 -52.955 -72.063 -45.379 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.465 -73.763 -45.573 1.00 0.00 H new HETATM 0 H3 ACE A 1 -54.185 -73.316 -45.665 1.00 0.00 H new ATOM 7 N PRO A 2 -52.309 -73.088 -42.948 1.00 0.00 N ATOM 8 CA PRO A 2 -52.293 -73.254 -41.470 1.00 0.00 C ATOM 9 C PRO A 2 -53.516 -72.619 -40.808 1.00 0.00 C ATOM 10 O PRO A 2 -54.330 -71.978 -41.470 1.00 0.00 O ATOM 11 CB PRO A 2 -51.006 -72.547 -41.017 1.00 0.00 C ATOM 12 CG PRO A 2 -50.346 -72.001 -42.249 1.00 0.00 C ATOM 13 CD PRO A 2 -51.008 -72.658 -43.458 1.00 0.00 C ATOM 0 HA PRO A 2 -52.322 -74.306 -41.187 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.234 -71.745 -40.314 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.344 -73.244 -40.502 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.456 -70.918 -42.294 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.277 -72.212 -42.236 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.114 -71.958 -44.287 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.423 -73.501 -43.826 1.00 0.00 H new ATOM 21 N THR A 3 -53.627 -72.803 -39.496 1.00 0.00 N ATOM 22 CA THR A 3 -54.744 -72.248 -38.736 1.00 0.00 C ATOM 23 C THR A 3 -54.280 -71.798 -37.355 1.00 0.00 C ATOM 24 O THR A 3 -53.083 -71.756 -37.073 1.00 0.00 O ATOM 25 CB THR A 3 -55.868 -73.281 -38.596 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.487 -74.465 -39.268 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.144 -72.722 -39.236 1.00 0.00 C ATOM 0 H THR A 3 -52.958 -73.332 -38.936 1.00 0.00 H new ATOM 0 HA THR A 3 -55.127 -71.384 -39.279 1.00 0.00 H new ATOM 0 HB THR A 3 -56.050 -73.496 -37.543 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.948 -73.451 -39.141 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.429 -71.799 -38.732 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.963 -72.518 -40.291 1.00 0.00 H new ATOM 34 N THR A 4 -55.242 -71.469 -36.497 1.00 0.00 N ATOM 35 CA THR A 4 -54.935 -71.025 -35.141 1.00 0.00 C ATOM 36 C THR A 4 -56.045 -71.436 -34.177 1.00 0.00 C ATOM 37 O THR A 4 -56.958 -70.658 -33.898 1.00 0.00 O ATOM 38 CB THR A 4 -54.766 -69.503 -35.101 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.470 -68.917 -36.186 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.281 -69.154 -35.205 1.00 0.00 C ATOM 0 H THR A 4 -56.238 -71.501 -36.716 1.00 0.00 H new ATOM 0 HA THR A 4 -54.002 -71.499 -34.835 1.00 0.00 H new ATOM 0 HB THR A 4 -55.165 -69.118 -34.163 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.362 -67.943 -36.158 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.159 -68.071 -35.177 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.743 -69.602 -34.370 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.881 -69.540 -36.143 1.00 0.00 H new ATOM 48 N THR A 5 -55.958 -72.661 -33.670 1.00 0.00 N ATOM 49 CA THR A 5 -56.960 -73.163 -32.737 1.00 0.00 C ATOM 50 C THR A 5 -56.408 -74.344 -31.945 1.00 0.00 C ATOM 51 O THR A 5 -56.865 -75.476 -32.099 1.00 0.00 O ATOM 52 CB THR A 5 -58.212 -73.599 -33.501 1.00 0.00 C ATOM 53 OG1 THR A 5 -59.023 -74.403 -32.657 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.805 -74.401 -34.738 1.00 0.00 C ATOM 0 H THR A 5 -55.210 -73.320 -33.887 1.00 0.00 H new ATOM 0 HA THR A 5 -57.218 -72.363 -32.043 1.00 0.00 H new ATOM 0 HB THR A 5 -58.773 -72.718 -33.812 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.590 -75.271 -32.518 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.698 -74.711 -35.281 1.00 0.00 H new ATOM 0 HG22 THR A 5 -57.184 -73.782 -35.385 1.00 0.00 H new ATOM 0 HG23 THR A 5 -57.243 -75.283 -34.431 1.00 0.00 H new ATOM 62 N PRO A 6 -55.439 -74.095 -31.107 1.00 0.00 N ATOM 63 CA PRO A 6 -54.794 -75.148 -30.277 1.00 0.00 C ATOM 64 C PRO A 6 -55.820 -76.083 -29.643 1.00 0.00 C ATOM 65 O PRO A 6 -56.810 -75.634 -29.063 1.00 0.00 O ATOM 66 CB PRO A 6 -54.026 -74.368 -29.197 1.00 0.00 C ATOM 67 CG PRO A 6 -54.266 -72.910 -29.455 1.00 0.00 C ATOM 68 CD PRO A 6 -54.849 -72.780 -30.861 1.00 0.00 C ATOM 0 HA PRO A 6 -54.147 -75.791 -30.874 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.372 -74.646 -28.201 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -52.961 -74.597 -29.240 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -54.953 -72.498 -28.716 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -53.336 -72.348 -29.373 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -55.596 -71.988 -30.914 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -54.079 -72.542 -31.595 1.00 0.00 H new ATOM 76 N LEU A 7 -55.577 -77.385 -29.756 1.00 0.00 N ATOM 77 CA LEU A 7 -56.488 -78.374 -29.190 1.00 0.00 C ATOM 78 C LEU A 7 -56.314 -78.457 -27.676 1.00 0.00 C ATOM 79 O LEU A 7 -55.347 -79.038 -27.184 1.00 0.00 O ATOM 80 CB LEU A 7 -56.220 -79.745 -29.812 1.00 0.00 C ATOM 81 CG LEU A 7 -54.712 -79.985 -29.893 1.00 0.00 C ATOM 82 CD1 LEU A 7 -54.400 -81.422 -29.473 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.237 -79.760 -31.330 1.00 0.00 C ATOM 0 H LEU A 7 -54.764 -77.778 -30.230 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.511 -78.068 -29.411 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.691 -80.525 -29.214 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.661 -79.796 -30.808 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.198 -79.292 -29.227 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -53.325 -81.593 -29.531 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -54.739 -81.584 -28.450 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -54.914 -82.115 -30.139 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -53.162 -79.931 -31.389 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -54.752 -80.453 -31.996 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -54.459 -78.736 -31.630 1.00 0.00 H new ATOM 95 N LYS A 8 -57.256 -77.872 -26.945 1.00 0.00 N ATOM 96 CA LYS A 8 -57.198 -77.886 -25.487 1.00 0.00 C ATOM 97 C LYS A 8 -58.589 -77.693 -24.893 1.00 0.00 C ATOM 98 O LYS A 8 -59.502 -78.465 -25.185 1.00 0.00 O ATOM 99 CB LYS A 8 -56.270 -76.775 -24.992 1.00 0.00 C ATOM 100 CG LYS A 8 -55.907 -77.028 -23.527 1.00 0.00 C ATOM 101 CD LYS A 8 -55.637 -75.693 -22.830 1.00 0.00 C ATOM 102 CE LYS A 8 -54.516 -74.953 -23.561 1.00 0.00 C ATOM 103 NZ LYS A 8 -55.106 -74.051 -24.591 1.00 0.00 N ATOM 0 H LYS A 8 -58.064 -77.385 -27.334 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.811 -78.853 -25.166 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -55.367 -76.743 -25.601 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -56.758 -75.806 -25.095 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -56.719 -77.554 -23.026 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -55.027 -77.667 -23.465 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -56.542 -75.086 -22.821 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -55.357 -75.864 -21.790 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -53.924 -74.375 -22.851 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -53.840 -75.667 -24.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -54.596 -73.145 -24.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -55.026 -74.495 -25.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -56.109 -73.883 -24.372 1.00 0.00 H new HETATM 117 N NH2 A 9 -58.807 -76.701 -24.073 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.496 -75.548 -39.835 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.397 -75.504 -38.951 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.648 -76.831 -39.064 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.553 -76.868 -38.105 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.110 -76.967 -40.487 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.539 -78.256 -40.659 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.258 -76.778 -41.480 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.147 -77.882 -41.394 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.013 -75.484 -41.156 1.00 0.00 C HETATM 130 C6 A2G A 10 -58.199 -75.329 -42.108 1.00 0.00 C HETATM 131 O6 A2G A 10 -57.952 -76.068 -43.295 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.520 -77.770 -37.130 1.00 0.00 C HETATM 133 O7 A2G A 10 -55.395 -78.621 -36.973 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.369 -77.641 -36.137 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.780 -77.736 -40.661 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.193 -78.850 -41.084 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.797 -76.188 -38.183 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.420 -77.733 -36.666 1.00 0.00 H new HETATM 0 H8A A2G A 10 -53.418 -76.669 -35.647 1.00 0.00 H new HETATM 0 H8 A2G A 10 -53.445 -78.429 -35.388 1.00 0.00 H new HETATM 0 H6 A2G A 10 -58.352 -74.277 -42.347 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.339 -74.635 -41.268 1.00 0.00 H new HETATM 0 H4 A2G A 10 -55.854 -76.716 -42.491 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.346 -76.209 -40.663 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.322 -77.659 -38.845 1.00 0.00 H new HETATM 0 H15 A2G A 10 -58.713 -75.971 -43.905 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.112 -75.683 -41.630 1.00 0.00 H new