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 61:sc= 0.077 USER MOD Single : A 5 THR OG1 : rot -23:sc= 0.217 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.0843 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.102 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0438 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.379 -73.798 -42.360 1.00 0.00 C HETATM 2 O ACE A 1 -52.402 -74.472 -42.245 1.00 0.00 O HETATM 3 CH3 ACE A 1 -50.681 -73.659 -43.709 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.651 -72.608 -43.996 1.00 0.00 H new HETATM 0 H2 ACE A 1 -49.664 -74.044 -43.634 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.229 -74.226 -44.462 1.00 0.00 H new ATOM 7 N PRO A 2 -50.841 -73.174 -41.348 1.00 0.00 N ATOM 8 CA PRO A 2 -51.410 -73.217 -39.974 1.00 0.00 C ATOM 9 C PRO A 2 -52.649 -72.335 -39.840 1.00 0.00 C ATOM 10 O PRO A 2 -52.589 -71.127 -40.068 1.00 0.00 O ATOM 11 CB PRO A 2 -50.276 -72.705 -39.072 1.00 0.00 C ATOM 12 CG PRO A 2 -49.110 -72.395 -39.966 1.00 0.00 C ATOM 13 CD PRO A 2 -49.630 -72.358 -41.402 1.00 0.00 C ATOM 0 HA PRO A 2 -51.740 -74.221 -39.708 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.590 -71.816 -38.525 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.004 -73.456 -38.330 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -48.663 -71.438 -39.695 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.333 -73.152 -39.859 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.846 -71.339 -41.724 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -48.902 -72.766 -42.103 1.00 0.00 H new ATOM 21 N THR A 3 -53.768 -72.948 -39.471 1.00 0.00 N ATOM 22 CA THR A 3 -55.016 -72.209 -39.311 1.00 0.00 C ATOM 23 C THR A 3 -55.223 -71.819 -37.851 1.00 0.00 C ATOM 24 O THR A 3 -54.425 -72.175 -36.984 1.00 0.00 O ATOM 25 CB THR A 3 -56.193 -73.062 -39.786 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.859 -74.423 -39.624 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.465 -72.793 -41.267 1.00 0.00 C ATOM 0 H THR A 3 -53.838 -73.947 -39.278 1.00 0.00 H new ATOM 0 HA THR A 3 -54.960 -71.302 -39.913 1.00 0.00 H new ATOM 0 HB THR A 3 -57.081 -72.814 -39.204 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.304 -73.404 -41.600 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.705 -71.739 -41.407 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.580 -73.044 -41.851 1.00 0.00 H new ATOM 34 N THR A 4 -56.300 -71.086 -37.587 1.00 0.00 N ATOM 35 CA THR A 4 -56.603 -70.654 -36.227 1.00 0.00 C ATOM 36 C THR A 4 -57.499 -71.671 -35.527 1.00 0.00 C ATOM 37 O THR A 4 -58.695 -71.444 -35.355 1.00 0.00 O ATOM 38 CB THR A 4 -57.299 -69.291 -36.255 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.039 -69.165 -37.462 1.00 0.00 O ATOM 40 CG2 THR A 4 -56.253 -68.179 -36.178 1.00 0.00 C ATOM 0 H THR A 4 -56.973 -70.781 -38.290 1.00 0.00 H new ATOM 0 HA THR A 4 -55.667 -70.573 -35.675 1.00 0.00 H new ATOM 0 HB THR A 4 -57.974 -69.210 -35.403 1.00 0.00 H new ATOM 0 HG1 THR A 4 -58.725 -69.864 -37.500 1.00 0.00 H new ATOM 0 HG21 THR A 4 -56.751 -67.209 -36.198 1.00 0.00 H new ATOM 0 HG22 THR A 4 -55.686 -68.277 -35.252 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.576 -68.257 -37.029 1.00 0.00 H new ATOM 48 N THR A 5 -56.909 -72.793 -35.126 1.00 0.00 N ATOM 49 CA THR A 5 -57.664 -73.838 -34.446 1.00 0.00 C ATOM 50 C THR A 5 -56.726 -74.763 -33.677 1.00 0.00 C ATOM 51 O THR A 5 -56.477 -75.897 -34.088 1.00 0.00 O ATOM 52 CB THR A 5 -58.464 -74.653 -35.464 1.00 0.00 C ATOM 53 OG1 THR A 5 -59.239 -73.774 -36.268 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.390 -75.625 -34.731 1.00 0.00 C ATOM 0 H THR A 5 -55.919 -73.000 -35.259 1.00 0.00 H new ATOM 0 HA THR A 5 -58.348 -73.365 -33.742 1.00 0.00 H new ATOM 0 HB THR A 5 -57.778 -75.217 -36.096 1.00 0.00 H new ATOM 0 HG1 THR A 5 -59.389 -72.935 -35.784 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.959 -76.204 -35.458 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.795 -76.300 -34.115 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.077 -75.065 -34.097 1.00 0.00 H new ATOM 62 N PRO A 6 -56.205 -74.296 -32.575 1.00 0.00 N ATOM 63 CA PRO A 6 -55.275 -75.082 -31.721 1.00 0.00 C ATOM 64 C PRO A 6 -56.006 -76.146 -30.907 1.00 0.00 C ATOM 65 O PRO A 6 -57.217 -76.324 -31.046 1.00 0.00 O ATOM 66 CB PRO A 6 -54.627 -74.038 -30.797 1.00 0.00 C ATOM 67 CG PRO A 6 -55.210 -72.706 -31.163 1.00 0.00 C ATOM 68 CD PRO A 6 -56.446 -72.965 -32.021 1.00 0.00 C ATOM 0 HA PRO A 6 -54.545 -75.627 -32.320 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.826 -74.272 -29.751 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -53.544 -74.032 -30.921 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -55.476 -72.145 -30.267 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -54.482 -72.107 -31.710 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.360 -72.937 -31.427 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -56.553 -72.217 -32.806 1.00 0.00 H new ATOM 76 N LEU A 7 -55.264 -76.850 -30.059 1.00 0.00 N ATOM 77 CA LEU A 7 -55.853 -77.894 -29.227 1.00 0.00 C ATOM 78 C LEU A 7 -56.628 -77.280 -28.066 1.00 0.00 C ATOM 79 O LEU A 7 -57.602 -76.556 -28.271 1.00 0.00 O ATOM 80 CB LEU A 7 -54.756 -78.810 -28.684 1.00 0.00 C ATOM 81 CG LEU A 7 -53.938 -79.373 -29.848 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.566 -78.698 -29.882 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.758 -80.882 -29.660 1.00 0.00 C ATOM 0 H LEU A 7 -54.261 -76.719 -29.930 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.541 -78.476 -29.840 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.108 -78.256 -28.005 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.198 -79.624 -28.109 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.460 -79.181 -30.785 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.984 -79.099 -30.711 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.692 -77.623 -30.014 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.043 -78.890 -28.945 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -53.175 -81.285 -30.488 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -53.235 -81.072 -28.723 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -54.735 -81.365 -29.635 1.00 0.00 H new ATOM 95 N LYS A 8 -56.189 -77.575 -26.847 1.00 0.00 N ATOM 96 CA LYS A 8 -56.849 -77.045 -25.660 1.00 0.00 C ATOM 97 C LYS A 8 -56.350 -75.637 -25.351 1.00 0.00 C ATOM 98 O LYS A 8 -57.008 -74.656 -25.696 1.00 0.00 O ATOM 99 CB LYS A 8 -56.578 -77.958 -24.461 1.00 0.00 C ATOM 100 CG LYS A 8 -55.351 -78.826 -24.747 1.00 0.00 C ATOM 101 CD LYS A 8 -54.934 -79.558 -23.470 1.00 0.00 C ATOM 102 CE LYS A 8 -53.819 -78.778 -22.772 1.00 0.00 C ATOM 103 NZ LYS A 8 -53.467 -79.452 -21.492 1.00 0.00 N ATOM 0 H LYS A 8 -55.385 -78.173 -26.656 1.00 0.00 H new ATOM 0 HA LYS A 8 -57.921 -77.004 -25.852 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -56.412 -77.360 -23.565 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -57.446 -78.589 -24.267 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -55.577 -79.546 -25.534 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.530 -78.206 -25.108 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -55.790 -79.664 -22.803 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -54.592 -80.564 -23.711 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -52.943 -78.720 -23.417 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -54.142 -77.755 -22.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -52.709 -78.922 -21.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -54.304 -79.486 -20.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -53.142 -80.420 -21.688 1.00 0.00 H new HETATM 117 N NH2 A 9 -55.220 -75.480 -24.719 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.815 -75.140 -38.572 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.436 -74.886 -38.424 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.747 -76.196 -38.037 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.323 -75.971 -37.822 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.955 -77.221 -39.154 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.482 -78.490 -38.726 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.446 -77.318 -39.486 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.136 -77.916 -38.398 1.00 0.00 O HETATM 129 C5 A2G A 10 -58.004 -75.915 -39.735 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.503 -76.002 -40.028 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.814 -77.293 -40.531 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.764 -76.186 -36.636 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.399 -76.584 -35.658 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.277 -75.871 -36.525 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.457 -77.217 -37.791 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.197 -78.962 -38.250 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.745 -75.643 -38.596 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.721 -76.484 -37.234 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.111 -74.817 -36.748 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.934 -76.086 -35.513 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.787 -75.239 -40.753 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.491 -75.463 -40.584 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.581 -77.927 -40.380 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.405 -76.908 -40.041 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.180 -76.574 -37.111 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.775 -77.349 -40.717 1.00 0.00 H new HETATM 0 H14 A2G A 10 -60.074 -75.807 -39.120 1.00 0.00 H new