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 Set 1.1: A 4 THR OG1 : rot -110:sc= 0.117 USER MOD Set 1.2: A 5 THR OG1 : rot -37:sc=-0.00419! USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.221) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0755 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.105 USER MOD Single : A 10 A2G O6 : rot -70:sc= -0.0386 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.497 -76.710 -37.887 1.00 0.00 C HETATM 2 O ACE A 1 -51.544 -75.688 -38.571 1.00 0.00 O HETATM 3 CH3 ACE A 1 -50.209 -77.517 -37.770 1.00 0.00 C HETATM 0 H1 ACE A 1 -49.900 -77.560 -36.726 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.378 -78.528 -38.140 1.00 0.00 H new HETATM 0 H3 ACE A 1 -49.426 -77.041 -38.361 1.00 0.00 H new ATOM 7 N PRO A 2 -52.535 -77.155 -37.232 1.00 0.00 N ATOM 8 CA PRO A 2 -53.858 -76.475 -37.252 1.00 0.00 C ATOM 9 C PRO A 2 -53.727 -74.963 -37.082 1.00 0.00 C ATOM 10 O PRO A 2 -52.684 -74.465 -36.656 1.00 0.00 O ATOM 11 CB PRO A 2 -54.625 -77.092 -36.072 1.00 0.00 C ATOM 12 CG PRO A 2 -53.710 -78.091 -35.428 1.00 0.00 C ATOM 13 CD PRO A 2 -52.562 -78.356 -36.400 1.00 0.00 C ATOM 0 HA PRO A 2 -54.367 -76.615 -38.206 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -54.919 -76.322 -35.358 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -55.540 -77.573 -36.416 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -53.330 -77.708 -34.481 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -54.245 -79.014 -35.206 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.618 -78.502 -35.876 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -52.738 -79.252 -36.995 1.00 0.00 H new ATOM 21 N THR A 3 -54.790 -74.240 -37.417 1.00 0.00 N ATOM 22 CA THR A 3 -54.781 -72.787 -37.297 1.00 0.00 C ATOM 23 C THR A 3 -56.154 -72.276 -36.869 1.00 0.00 C ATOM 24 O THR A 3 -56.260 -71.370 -36.042 1.00 0.00 O ATOM 25 CB THR A 3 -54.393 -72.154 -38.636 1.00 0.00 C ATOM 26 OG1 THR A 3 -54.459 -73.144 -39.638 1.00 0.00 O ATOM 27 CG2 THR A 3 -52.962 -71.619 -38.562 1.00 0.00 C ATOM 0 H THR A 3 -55.662 -74.632 -37.771 1.00 0.00 H new ATOM 0 HA THR A 3 -54.049 -72.509 -36.538 1.00 0.00 H new ATOM 0 HB THR A 3 -55.074 -71.334 -38.864 1.00 0.00 H new ATOM 0 HG21 THR A 3 -52.692 -71.170 -39.518 1.00 0.00 H new ATOM 0 HG22 THR A 3 -52.895 -70.867 -37.776 1.00 0.00 H new ATOM 0 HG23 THR A 3 -52.278 -72.438 -38.340 1.00 0.00 H new ATOM 34 N THR A 4 -57.202 -72.863 -37.439 1.00 0.00 N ATOM 35 CA THR A 4 -58.564 -72.461 -37.107 1.00 0.00 C ATOM 36 C THR A 4 -59.107 -73.306 -35.959 1.00 0.00 C ATOM 37 O THR A 4 -60.320 -73.426 -35.784 1.00 0.00 O ATOM 38 CB THR A 4 -59.468 -72.618 -38.331 1.00 0.00 C ATOM 39 OG1 THR A 4 -59.468 -73.977 -38.746 1.00 0.00 O ATOM 40 CG2 THR A 4 -58.950 -71.735 -39.468 1.00 0.00 C ATOM 0 H THR A 4 -57.135 -73.613 -38.127 1.00 0.00 H new ATOM 0 HA THR A 4 -58.549 -71.416 -36.798 1.00 0.00 H new ATOM 0 HB THR A 4 -60.483 -72.316 -38.074 1.00 0.00 H new ATOM 0 HG1 THR A 4 -58.991 -74.059 -39.598 1.00 0.00 H new ATOM 0 HG21 THR A 4 -59.595 -71.848 -40.339 1.00 0.00 H new ATOM 0 HG22 THR A 4 -58.951 -70.693 -39.149 1.00 0.00 H new ATOM 0 HG23 THR A 4 -57.934 -72.034 -39.727 1.00 0.00 H new ATOM 48 N THR A 5 -58.202 -73.891 -35.180 1.00 0.00 N ATOM 49 CA THR A 5 -58.603 -74.722 -34.052 1.00 0.00 C ATOM 50 C THR A 5 -57.454 -74.867 -33.059 1.00 0.00 C ATOM 51 O THR A 5 -56.906 -75.955 -32.880 1.00 0.00 O ATOM 52 CB THR A 5 -59.028 -76.106 -34.548 1.00 0.00 C ATOM 53 OG1 THR A 5 -59.796 -75.966 -35.735 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.868 -76.799 -33.474 1.00 0.00 C ATOM 0 H THR A 5 -57.194 -73.806 -35.308 1.00 0.00 H new ATOM 0 HA THR A 5 -59.443 -74.241 -33.551 1.00 0.00 H new ATOM 0 HB THR A 5 -58.142 -76.706 -34.756 1.00 0.00 H new ATOM 0 HG1 THR A 5 -60.360 -75.167 -35.668 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.170 -77.785 -33.828 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.278 -76.906 -32.563 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.755 -76.201 -33.264 1.00 0.00 H new ATOM 62 N PRO A 6 -57.087 -73.791 -32.416 1.00 0.00 N ATOM 63 CA PRO A 6 -55.976 -73.777 -31.427 1.00 0.00 C ATOM 64 C PRO A 6 -56.043 -74.970 -30.476 1.00 0.00 C ATOM 65 O PRO A 6 -57.017 -75.724 -30.477 1.00 0.00 O ATOM 66 CB PRO A 6 -56.162 -72.459 -30.659 1.00 0.00 C ATOM 67 CG PRO A 6 -57.369 -71.780 -31.240 1.00 0.00 C ATOM 68 CD PRO A 6 -57.691 -72.469 -32.564 1.00 0.00 C ATOM 0 HA PRO A 6 -55.004 -73.848 -31.915 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -56.301 -72.649 -29.595 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -55.279 -71.827 -30.757 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -58.215 -71.850 -30.556 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -57.173 -70.719 -31.397 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.766 -72.535 -32.731 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -57.270 -71.928 -33.411 1.00 0.00 H new ATOM 76 N LEU A 7 -55.002 -75.134 -29.667 1.00 0.00 N ATOM 77 CA LEU A 7 -54.952 -76.239 -28.716 1.00 0.00 C ATOM 78 C LEU A 7 -53.883 -75.988 -27.658 1.00 0.00 C ATOM 79 O LEU A 7 -53.220 -74.950 -27.665 1.00 0.00 O ATOM 80 CB LEU A 7 -54.651 -77.547 -29.450 1.00 0.00 C ATOM 81 CG LEU A 7 -53.715 -77.268 -30.626 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.442 -76.590 -30.118 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.349 -78.589 -31.308 1.00 0.00 C ATOM 0 H LEU A 7 -54.187 -74.521 -29.650 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.922 -76.314 -28.224 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.192 -78.262 -28.767 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.577 -77.997 -29.807 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.215 -76.613 -31.340 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.776 -76.392 -30.957 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.700 -75.650 -29.630 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.941 -77.244 -29.404 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.682 -78.393 -32.147 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.850 -79.242 -30.592 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -54.255 -79.074 -31.671 1.00 0.00 H new ATOM 95 N LYS A 8 -53.720 -76.944 -26.750 1.00 0.00 N ATOM 96 CA LYS A 8 -52.727 -76.815 -25.689 1.00 0.00 C ATOM 97 C LYS A 8 -52.328 -78.189 -25.159 1.00 0.00 C ATOM 98 O LYS A 8 -53.011 -79.178 -25.421 1.00 0.00 O ATOM 99 CB LYS A 8 -53.290 -75.969 -24.546 1.00 0.00 C ATOM 100 CG LYS A 8 -54.694 -76.461 -24.189 1.00 0.00 C ATOM 101 CD LYS A 8 -54.994 -76.136 -22.725 1.00 0.00 C ATOM 102 CE LYS A 8 -56.507 -76.132 -22.501 1.00 0.00 C ATOM 103 NZ LYS A 8 -57.071 -77.453 -22.899 1.00 0.00 N ATOM 0 H LYS A 8 -54.258 -77.810 -26.726 1.00 0.00 H new ATOM 0 HA LYS A 8 -51.844 -76.326 -26.101 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -52.638 -76.035 -23.675 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -53.325 -74.920 -24.839 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -55.432 -75.987 -24.836 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.767 -77.536 -24.356 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -54.522 -76.872 -22.074 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -54.575 -75.164 -22.464 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -56.730 -75.930 -21.453 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -56.970 -75.336 -23.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -58.014 -77.569 -22.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -57.147 -77.500 -23.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -56.446 -78.213 -22.563 1.00 0.00 H new HETATM 117 N NH2 A 9 -51.256 -78.308 -24.424 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -55.537 -71.891 -41.284 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.648 -72.961 -40.373 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.922 -74.240 -41.167 1.00 0.00 C HETATM 124 N2 A2G A 10 -56.095 -75.366 -40.259 1.00 0.00 N HETATM 125 C3 A2G A 10 -54.750 -74.502 -42.115 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.077 -75.577 -42.984 1.00 0.00 O HETATM 127 C4 A2G A 10 -54.471 -73.245 -42.940 1.00 0.00 C HETATM 128 O4 A2G A 10 -55.542 -73.024 -43.845 1.00 0.00 O HETATM 129 C5 A2G A 10 -54.335 -72.041 -42.006 1.00 0.00 C HETATM 130 C6 A2G A 10 -54.095 -70.774 -42.829 1.00 0.00 C HETATM 131 O6 A2G A 10 -53.598 -71.128 -44.111 1.00 0.00 O HETATM 132 C7 A2G A 10 -57.253 -76.015 -40.181 1.00 0.00 C HETATM 133 O7 A2G A 10 -58.236 -75.714 -40.857 1.00 0.00 O HETATM 134 C8 A2G A 10 -57.286 -77.222 -39.249 1.00 0.00 C HETATM 0 HO4 A2G A 10 -56.190 -72.410 -43.441 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.432 -75.221 -43.825 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -55.314 -75.662 -39.673 1.00 0.00 H new HETATM 0 H8B A2G A 10 -56.551 -77.956 -39.579 1.00 0.00 H new HETATM 0 H8A A2G A 10 -57.051 -76.904 -38.233 1.00 0.00 H new HETATM 0 H8 A2G A 10 -58.280 -77.669 -39.268 1.00 0.00 H new HETATM 0 H6 A2G A 10 -53.384 -70.125 -42.318 1.00 0.00 H new HETATM 0 H5 A2G A 10 -53.498 -72.199 -41.326 1.00 0.00 H new HETATM 0 H4 A2G A 10 -53.545 -73.377 -43.500 1.00 0.00 H new HETATM 0 H3 A2G A 10 -53.863 -74.760 -41.536 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.838 -74.120 -41.746 1.00 0.00 H new HETATM 0 H15 A2G A 10 -52.684 -71.471 -44.024 1.00 0.00 H new HETATM 0 H14 A2G A 10 -55.023 -70.212 -42.930 1.00 0.00 H new