USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 5 THR OG1 : rot 180:sc= -0.829 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.048 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.0668 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0451 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.0465 USER MOD Single : A 11 A2G O4 : rot 100:sc= 0.0993 USER MOD Single : A 11 A2G O6 : rot 25:sc= 0.424 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.667 -54.949 -19.074 1.00 0.00 C HETATM 2 O ACE A 1 0.238 -55.783 -19.043 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.827 -55.015 -18.085 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.856 -54.098 -17.496 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.764 -55.126 -18.630 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.691 -55.868 -17.421 1.00 0.00 H new ATOM 7 N PRO A 2 -0.685 -53.977 -19.944 1.00 0.00 N ATOM 8 CA PRO A 2 0.377 -53.786 -20.967 1.00 0.00 C ATOM 9 C PRO A 2 1.653 -53.205 -20.365 1.00 0.00 C ATOM 10 O PRO A 2 1.647 -52.103 -19.815 1.00 0.00 O ATOM 11 CB PRO A 2 -0.239 -52.810 -21.983 1.00 0.00 C ATOM 12 CG PRO A 2 -1.624 -52.490 -21.498 1.00 0.00 C ATOM 13 CD PRO A 2 -1.720 -52.950 -20.046 1.00 0.00 C ATOM 0 HA PRO A 2 0.674 -54.733 -21.417 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.362 -51.904 -22.061 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.272 -53.257 -22.977 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.819 -51.420 -21.575 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.371 -52.995 -22.110 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.540 -52.129 -19.352 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.707 -53.351 -19.816 1.00 0.00 H new ATOM 21 N THR A 3 2.747 -53.953 -20.473 1.00 0.00 N ATOM 22 CA THR A 3 4.025 -53.502 -19.934 1.00 0.00 C ATOM 23 C THR A 3 5.172 -53.928 -20.847 1.00 0.00 C ATOM 24 O THR A 3 4.948 -54.503 -21.913 1.00 0.00 O ATOM 25 CB THR A 3 4.239 -54.087 -18.536 1.00 0.00 C ATOM 26 OG1 THR A 3 4.217 -55.495 -18.629 1.00 0.00 O ATOM 27 CG2 THR A 3 3.111 -53.636 -17.608 1.00 0.00 C ATOM 0 H THR A 3 2.775 -54.867 -20.925 1.00 0.00 H new ATOM 0 HA THR A 3 4.008 -52.414 -19.873 1.00 0.00 H new ATOM 0 HB THR A 3 5.194 -53.744 -18.138 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.268 -54.055 -16.614 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.104 -52.548 -17.546 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.156 -53.983 -18.001 1.00 0.00 H new ATOM 34 N THR A 4 6.397 -53.643 -20.422 1.00 0.00 N ATOM 35 CA THR A 4 7.572 -54.002 -21.209 1.00 0.00 C ATOM 36 C THR A 4 8.663 -54.576 -20.312 1.00 0.00 C ATOM 37 O THR A 4 8.718 -54.280 -19.118 1.00 0.00 O ATOM 38 CB THR A 4 8.105 -52.769 -21.942 1.00 0.00 C ATOM 39 OG1 THR A 4 8.534 -51.826 -20.985 1.00 0.00 O ATOM 40 CG2 THR A 4 6.993 -52.145 -22.786 1.00 0.00 C ATOM 0 H THR A 4 6.603 -53.168 -19.543 1.00 0.00 H new ATOM 0 HA THR A 4 7.282 -54.760 -21.937 1.00 0.00 H new ATOM 0 HB THR A 4 8.931 -53.059 -22.591 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.379 -51.268 -23.305 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.639 -52.872 -23.516 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.167 -51.849 -22.139 1.00 0.00 H new ATOM 47 N THR A 5 9.531 -55.396 -20.895 1.00 0.00 N ATOM 48 CA THR A 5 10.616 -56.009 -20.137 1.00 0.00 C ATOM 49 C THR A 5 11.791 -55.045 -20.011 1.00 0.00 C ATOM 50 O THR A 5 11.979 -54.163 -20.849 1.00 0.00 O ATOM 51 CB THR A 5 11.079 -57.292 -20.831 1.00 0.00 C ATOM 52 OG1 THR A 5 10.987 -58.379 -19.920 1.00 0.00 O ATOM 53 CG2 THR A 5 12.527 -57.131 -21.294 1.00 0.00 C ATOM 0 H THR A 5 9.505 -55.650 -21.882 1.00 0.00 H new ATOM 0 HA THR A 5 10.247 -56.249 -19.140 1.00 0.00 H new ATOM 0 HB THR A 5 10.445 -57.487 -21.696 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.281 -59.202 -20.362 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.855 -58.046 -21.788 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.595 -56.297 -21.992 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.165 -56.935 -20.432 1.00 0.00 H new ATOM 61 N PRO A 6 12.578 -55.202 -18.981 1.00 0.00 N ATOM 62 CA PRO A 6 13.756 -54.332 -18.722 1.00 0.00 C ATOM 63 C PRO A 6 14.575 -54.086 -19.985 1.00 0.00 C ATOM 64 O PRO A 6 15.347 -54.945 -20.414 1.00 0.00 O ATOM 65 CB PRO A 6 14.581 -55.104 -17.679 1.00 0.00 C ATOM 66 CG PRO A 6 13.843 -56.379 -17.392 1.00 0.00 C ATOM 67 CD PRO A 6 12.429 -56.226 -17.949 1.00 0.00 C ATOM 0 HA PRO A 6 13.455 -53.343 -18.376 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.581 -55.314 -18.057 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.701 -54.515 -16.770 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.348 -57.227 -17.855 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.814 -56.572 -16.320 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.057 -57.163 -18.364 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.724 -55.918 -17.177 1.00 0.00 H new ATOM 75 N LEU A 7 14.402 -52.910 -20.578 1.00 0.00 N ATOM 76 CA LEU A 7 15.130 -52.562 -21.793 1.00 0.00 C ATOM 77 C LEU A 7 16.588 -52.252 -21.473 1.00 0.00 C ATOM 78 O LEU A 7 16.892 -51.634 -20.453 1.00 0.00 O ATOM 79 CB LEU A 7 14.482 -51.347 -22.461 1.00 0.00 C ATOM 80 CG LEU A 7 15.118 -51.119 -23.833 1.00 0.00 C ATOM 81 CD1 LEU A 7 14.781 -52.294 -24.754 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.570 -49.825 -24.439 1.00 0.00 C ATOM 0 H LEU A 7 13.768 -52.186 -20.240 1.00 0.00 H new ATOM 0 HA LEU A 7 15.092 -53.413 -22.473 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.409 -51.507 -22.568 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.612 -50.463 -21.837 1.00 0.00 H new ATOM 0 HG LEU A 7 16.200 -51.041 -23.724 1.00 0.00 H new ATOM 0 HD11 LEU A 7 15.234 -52.131 -25.732 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.169 -53.217 -24.323 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.699 -52.372 -24.864 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.022 -49.661 -25.417 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.488 -49.904 -24.548 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.808 -48.987 -23.784 1.00 0.00 H new ATOM 94 N LYS A 8 17.486 -52.685 -22.352 1.00 0.00 N ATOM 95 CA LYS A 8 18.911 -52.449 -22.153 1.00 0.00 C ATOM 96 C LYS A 8 19.654 -52.498 -23.484 1.00 0.00 C ATOM 97 O LYS A 8 19.986 -53.578 -23.971 1.00 0.00 O ATOM 98 CB LYS A 8 19.488 -53.502 -21.205 1.00 0.00 C ATOM 99 CG LYS A 8 19.845 -52.847 -19.869 1.00 0.00 C ATOM 100 CD LYS A 8 21.056 -51.931 -20.056 1.00 0.00 C ATOM 101 CE LYS A 8 20.747 -50.550 -19.476 1.00 0.00 C ATOM 102 NZ LYS A 8 21.966 -49.697 -19.547 1.00 0.00 N ATOM 0 H LYS A 8 17.255 -53.197 -23.203 1.00 0.00 H new ATOM 0 HA LYS A 8 19.038 -51.459 -21.716 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.763 -54.301 -21.048 1.00 0.00 H new ATOM 0 HB3 LYS A 8 20.374 -53.958 -21.647 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.997 -52.274 -19.495 1.00 0.00 H new ATOM 0 HG3 LYS A 8 20.066 -53.612 -19.125 1.00 0.00 H new ATOM 0 HD2 LYS A 8 21.928 -52.358 -19.561 1.00 0.00 H new ATOM 0 HD3 LYS A 8 21.301 -51.846 -21.115 1.00 0.00 H new ATOM 0 HE2 LYS A 8 19.932 -50.085 -20.031 1.00 0.00 H new ATOM 0 HE3 LYS A 8 20.416 -50.644 -18.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 21.756 -48.758 -19.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 22.732 -50.139 -18.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 22.263 -49.597 -20.539 1.00 0.00 H new HETATM 116 N NH2 A 9 19.936 -51.385 -24.105 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 5.879 -55.933 -17.050 1.00 0.00 O HETATM 121 C1 A2G A 10 5.484 -56.070 -18.396 1.00 0.00 C HETATM 122 C2 A2G A 10 5.397 -57.563 -18.719 1.00 0.00 C HETATM 123 N2 A2G A 10 4.997 -57.754 -20.109 1.00 0.00 N HETATM 124 C3 A2G A 10 4.382 -58.222 -17.784 1.00 0.00 C HETATM 125 O3 A2G A 10 4.390 -59.626 -17.989 1.00 0.00 O HETATM 126 C4 A2G A 10 4.754 -57.916 -16.331 1.00 0.00 C HETATM 127 O4 A2G A 10 5.983 -58.553 -16.014 1.00 0.00 O HETATM 128 C5 A2G A 10 4.901 -56.404 -16.150 1.00 0.00 C HETATM 129 C6 A2G A 10 5.360 -56.098 -14.722 1.00 0.00 C HETATM 130 O6 A2G A 10 4.841 -57.080 -13.838 1.00 0.00 O HETATM 131 C7 A2G A 10 5.817 -58.315 -20.990 1.00 0.00 C HETATM 132 O7 A2G A 10 6.949 -58.703 -20.699 1.00 0.00 O HETATM 133 C8 A2G A 10 5.316 -58.383 -22.429 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.729 -57.972 -16.273 1.00 0.00 H new HETATM 0 HO3 A2G A 10 4.945 -60.054 -17.304 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.071 -57.451 -20.410 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.394 -58.963 -22.466 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.126 -57.374 -22.796 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.070 -58.861 -23.055 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.018 -55.107 -14.423 1.00 0.00 H new HETATM 0 H5 A2G A 10 3.943 -55.919 -16.338 1.00 0.00 H new HETATM 0 H4 A2G A 10 3.971 -58.286 -15.669 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.387 -57.831 -17.995 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.375 -58.022 -18.574 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.136 -56.886 -12.924 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.449 -56.088 -14.673 1.00 0.00 H new HETATM 148 O A2G A 11 10.130 -50.749 -22.305 1.00 0.00 O HETATM 149 C1 A2G A 11 9.897 -51.493 -21.130 1.00 0.00 C HETATM 150 C2 A2G A 11 10.309 -50.635 -19.931 1.00 0.00 C HETATM 151 N2 A2G A 11 10.091 -51.369 -18.690 1.00 0.00 N HETATM 152 C3 A2G A 11 9.487 -49.345 -19.931 1.00 0.00 C HETATM 153 O3 A2G A 11 9.954 -48.487 -18.900 1.00 0.00 O HETATM 154 C4 A2G A 11 9.638 -48.645 -21.284 1.00 0.00 C HETATM 155 O4 A2G A 11 10.979 -48.203 -21.442 1.00 0.00 O HETATM 156 C5 A2G A 11 9.288 -49.624 -22.406 1.00 0.00 C HETATM 157 C6 A2G A 11 9.520 -48.956 -23.764 1.00 0.00 C HETATM 158 O6 A2G A 11 10.851 -49.210 -24.193 1.00 0.00 O HETATM 159 C7 A2G A 11 11.090 -51.600 -17.844 1.00 0.00 C HETATM 160 O7 A2G A 11 12.242 -51.217 -18.047 1.00 0.00 O HETATM 161 C8 A2G A 11 10.723 -52.321 -16.551 1.00 0.00 C HETATM 0 HO4 A2G A 11 11.466 -48.833 -22.013 1.00 0.00 H new HETATM 0 HO3 A2G A 11 10.601 -47.851 -19.271 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.156 -51.711 -18.467 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.992 -51.729 -15.999 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.297 -53.296 -16.787 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.617 -52.453 -15.942 1.00 0.00 H new HETATM 0 H6 A2G A 11 9.349 -47.882 -23.687 1.00 0.00 H new HETATM 0 H5 A2G A 11 8.243 -49.921 -22.319 1.00 0.00 H new HETATM 0 H4 A2G A 11 8.966 -47.788 -21.327 1.00 0.00 H new HETATM 0 H3 A2G A 11 8.437 -49.582 -19.759 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.369 -50.391 -20.006 1.00 0.00 H new HETATM 0 H15 A2G A 11 11.181 -50.029 -23.767 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.810 -49.340 -24.497 1.00 0.00 H new