USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 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= -0.866 USER MOD Single : A 8 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.0222) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0417 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.0443 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0533 USER MOD Single : A 11 A2G O3 : rot 91:sc= 0.0523 USER MOD Single : A 11 A2G O4 : rot 132:sc= 1.02 USER MOD Single : A 11 A2G O6 : rot 38:sc= 1.06 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.661 -54.601 -18.286 1.00 0.00 C HETATM 2 O ACE A 1 1.864 -54.838 -18.389 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.107 -54.978 -17.023 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.534 -54.081 -16.575 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.908 -55.672 -17.278 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.571 -55.451 -16.312 1.00 0.00 H new ATOM 7 N PRO A 2 -0.015 -54.019 -19.238 1.00 0.00 N ATOM 8 CA PRO A 2 0.599 -53.595 -20.526 1.00 0.00 C ATOM 9 C PRO A 2 1.938 -52.891 -20.316 1.00 0.00 C ATOM 10 O PRO A 2 1.983 -51.720 -19.942 1.00 0.00 O ATOM 11 CB PRO A 2 -0.430 -52.634 -21.144 1.00 0.00 C ATOM 12 CG PRO A 2 -1.582 -52.549 -20.186 1.00 0.00 C ATOM 13 CD PRO A 2 -1.441 -53.702 -19.194 1.00 0.00 C ATOM 0 HA PRO A 2 0.818 -54.449 -21.167 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.010 -51.650 -21.306 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.763 -52.998 -22.116 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.577 -51.592 -19.664 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.530 -52.616 -20.720 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.756 -53.410 -18.192 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.051 -54.557 -19.484 1.00 0.00 H new ATOM 21 N THR A 3 3.025 -53.616 -20.560 1.00 0.00 N ATOM 22 CA THR A 3 4.360 -53.052 -20.395 1.00 0.00 C ATOM 23 C THR A 3 5.306 -53.592 -21.462 1.00 0.00 C ATOM 24 O THR A 3 4.872 -54.200 -22.440 1.00 0.00 O ATOM 25 CB THR A 3 4.904 -53.394 -19.007 1.00 0.00 C ATOM 26 OG1 THR A 3 4.672 -54.763 -18.757 1.00 0.00 O ATOM 27 CG2 THR A 3 4.174 -52.569 -17.945 1.00 0.00 C ATOM 0 H THR A 3 3.009 -54.588 -20.870 1.00 0.00 H new ATOM 0 HA THR A 3 4.292 -51.969 -20.501 1.00 0.00 H new ATOM 0 HB THR A 3 5.970 -53.172 -18.968 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.566 -52.817 -16.959 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.327 -51.508 -18.140 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.108 -52.794 -17.979 1.00 0.00 H new ATOM 34 N THR A 4 6.601 -53.368 -21.266 1.00 0.00 N ATOM 35 CA THR A 4 7.601 -53.842 -22.216 1.00 0.00 C ATOM 36 C THR A 4 8.336 -55.056 -21.659 1.00 0.00 C ATOM 37 O THR A 4 7.714 -56.010 -21.191 1.00 0.00 O ATOM 38 CB THR A 4 8.606 -52.727 -22.516 1.00 0.00 C ATOM 39 OG1 THR A 4 9.024 -52.157 -21.295 1.00 0.00 O ATOM 40 CG2 THR A 4 7.941 -51.644 -23.365 1.00 0.00 C ATOM 0 H THR A 4 6.981 -52.865 -20.464 1.00 0.00 H new ATOM 0 HA THR A 4 7.093 -54.130 -23.136 1.00 0.00 H new ATOM 0 HB THR A 4 9.458 -53.138 -23.058 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.661 -50.853 -23.575 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.595 -52.078 -24.303 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.092 -51.227 -22.823 1.00 0.00 H new ATOM 47 N THR A 5 9.663 -55.014 -21.711 1.00 0.00 N ATOM 48 CA THR A 5 10.474 -56.118 -21.210 1.00 0.00 C ATOM 49 C THR A 5 11.865 -55.628 -20.821 1.00 0.00 C ATOM 50 O THR A 5 12.354 -54.629 -21.348 1.00 0.00 O ATOM 51 CB THR A 5 10.594 -57.206 -22.279 1.00 0.00 C ATOM 52 OG1 THR A 5 10.137 -58.442 -21.748 1.00 0.00 O ATOM 53 CG2 THR A 5 12.055 -57.341 -22.710 1.00 0.00 C ATOM 0 H THR A 5 10.197 -54.233 -22.092 1.00 0.00 H new ATOM 0 HA THR A 5 9.986 -56.530 -20.326 1.00 0.00 H new ATOM 0 HB THR A 5 9.987 -56.936 -23.143 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.212 -59.140 -22.432 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.140 -58.116 -23.472 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.403 -56.392 -23.118 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.665 -57.611 -21.848 1.00 0.00 H new ATOM 61 N PRO A 6 12.503 -56.315 -19.914 1.00 0.00 N ATOM 62 CA PRO A 6 13.860 -55.950 -19.425 1.00 0.00 C ATOM 63 C PRO A 6 14.799 -55.578 -20.570 1.00 0.00 C ATOM 64 O PRO A 6 15.394 -56.448 -21.205 1.00 0.00 O ATOM 65 CB PRO A 6 14.359 -57.209 -18.698 1.00 0.00 C ATOM 66 CG PRO A 6 13.271 -58.237 -18.806 1.00 0.00 C ATOM 67 CD PRO A 6 12.000 -57.517 -19.252 1.00 0.00 C ATOM 0 HA PRO A 6 13.830 -55.073 -18.778 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.282 -57.575 -19.149 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.580 -56.989 -17.653 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.545 -59.011 -19.523 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.115 -58.732 -17.847 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.408 -58.131 -19.931 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.360 -57.271 -18.405 1.00 0.00 H new ATOM 75 N LEU A 7 14.925 -54.279 -20.827 1.00 0.00 N ATOM 76 CA LEU A 7 15.794 -53.805 -21.897 1.00 0.00 C ATOM 77 C LEU A 7 16.032 -52.304 -21.767 1.00 0.00 C ATOM 78 O LEU A 7 15.110 -51.502 -21.924 1.00 0.00 O ATOM 79 CB LEU A 7 15.161 -54.106 -23.257 1.00 0.00 C ATOM 80 CG LEU A 7 16.031 -55.111 -24.013 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.320 -55.535 -25.300 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.372 -54.463 -24.363 1.00 0.00 C ATOM 0 H LEU A 7 14.441 -53.543 -20.314 1.00 0.00 H new ATOM 0 HA LEU A 7 16.750 -54.323 -21.819 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.157 -54.508 -23.122 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.062 -53.187 -23.835 1.00 0.00 H new ATOM 0 HG LEU A 7 16.202 -55.986 -23.386 1.00 0.00 H new ATOM 0 HD11 LEU A 7 15.940 -56.251 -25.839 1.00 0.00 H new ATOM 0 HD12 LEU A 7 14.364 -55.996 -25.052 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.149 -54.660 -25.926 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.992 -55.179 -24.902 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.201 -53.588 -24.989 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.880 -54.160 -23.447 1.00 0.00 H new ATOM 94 N LYS A 8 17.274 -51.930 -21.479 1.00 0.00 N ATOM 95 CA LYS A 8 17.623 -50.521 -21.330 1.00 0.00 C ATOM 96 C LYS A 8 17.896 -49.890 -22.691 1.00 0.00 C ATOM 97 O LYS A 8 18.719 -50.394 -23.456 1.00 0.00 O ATOM 98 CB LYS A 8 18.861 -50.380 -20.442 1.00 0.00 C ATOM 99 CG LYS A 8 18.861 -49.001 -19.781 1.00 0.00 C ATOM 100 CD LYS A 8 18.126 -49.075 -18.441 1.00 0.00 C ATOM 101 CE LYS A 8 18.035 -47.675 -17.830 1.00 0.00 C ATOM 102 NZ LYS A 8 16.934 -46.917 -18.488 1.00 0.00 N ATOM 0 H LYS A 8 18.051 -52.577 -21.345 1.00 0.00 H new ATOM 0 HA LYS A 8 16.783 -50.005 -20.865 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.866 -51.160 -19.681 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.765 -50.510 -21.037 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.885 -48.660 -19.627 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.377 -48.274 -20.433 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.127 -49.486 -18.585 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.652 -49.746 -17.762 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.852 -47.746 -16.758 1.00 0.00 H new ATOM 0 HE3 LYS A 8 18.981 -47.148 -17.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 17.238 -45.936 -18.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 16.699 -47.365 -19.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.095 -46.920 -17.874 1.00 0.00 H new HETATM 116 N NH2 A 9 17.253 -48.809 -23.040 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 5.697 -55.079 -16.684 1.00 0.00 O HETATM 121 C1 A2G A 10 5.737 -55.373 -18.061 1.00 0.00 C HETATM 122 C2 A2G A 10 5.612 -56.889 -18.231 1.00 0.00 C HETATM 123 N2 A2G A 10 5.655 -57.241 -19.645 1.00 0.00 N HETATM 124 C3 A2G A 10 4.293 -57.356 -17.610 1.00 0.00 C HETATM 125 O3 A2G A 10 4.229 -58.773 -17.647 1.00 0.00 O HETATM 126 C4 A2G A 10 4.215 -56.879 -16.159 1.00 0.00 C HETATM 127 O4 A2G A 10 5.212 -57.536 -15.391 1.00 0.00 O HETATM 128 C5 A2G A 10 4.444 -55.367 -16.106 1.00 0.00 C HETATM 129 C6 A2G A 10 4.454 -54.897 -14.650 1.00 0.00 C HETATM 130 O6 A2G A 10 3.744 -55.829 -13.847 1.00 0.00 O HETATM 131 C7 A2G A 10 6.653 -57.964 -20.143 1.00 0.00 C HETATM 132 O7 A2G A 10 7.590 -58.375 -19.458 1.00 0.00 O HETATM 133 C8 A2G A 10 6.593 -58.254 -21.638 1.00 0.00 C HETATM 0 HO4 A2G A 10 6.050 -57.030 -15.442 1.00 0.00 H new HETATM 0 HO3 A2G A 10 4.525 -59.136 -16.786 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.906 -56.927 -20.263 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.680 -58.805 -21.865 1.00 0.00 H new HETATM 0 H8A A2G A 10 6.597 -57.315 -22.191 1.00 0.00 H new HETATM 0 H8 A2G A 10 7.458 -58.850 -21.928 1.00 0.00 H new HETATM 0 H6 A2G A 10 3.997 -53.911 -14.572 1.00 0.00 H new HETATM 0 H5 A2G A 10 3.647 -54.858 -16.648 1.00 0.00 H new HETATM 0 H4 A2G A 10 3.231 -57.112 -15.752 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.458 -56.940 -18.174 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.444 -57.381 -17.728 1.00 0.00 H new HETATM 0 H15 A2G A 10 3.752 -55.529 -12.914 1.00 0.00 H new HETATM 0 H14 A2G A 10 5.480 -54.802 -14.294 1.00 0.00 H new HETATM 148 O A2G A 11 10.820 -50.855 -22.020 1.00 0.00 O HETATM 149 C1 A2G A 11 10.419 -51.961 -21.242 1.00 0.00 C HETATM 150 C2 A2G A 11 10.808 -51.687 -19.787 1.00 0.00 C HETATM 151 N2 A2G A 11 10.417 -52.810 -18.943 1.00 0.00 N HETATM 152 C3 A2G A 11 10.116 -50.408 -19.314 1.00 0.00 C HETATM 153 O3 A2G A 11 10.572 -50.076 -18.010 1.00 0.00 O HETATM 154 C4 A2G A 11 10.446 -49.264 -20.276 1.00 0.00 C HETATM 155 O4 A2G A 11 11.831 -48.961 -20.193 1.00 0.00 O HETATM 156 C5 A2G A 11 10.100 -49.684 -21.706 1.00 0.00 C HETATM 157 C6 A2G A 11 10.509 -48.579 -22.682 1.00 0.00 C HETATM 158 O6 A2G A 11 11.921 -48.584 -22.837 1.00 0.00 O HETATM 159 C7 A2G A 11 11.304 -53.438 -18.179 1.00 0.00 C HETATM 160 O7 A2G A 11 12.492 -53.119 -18.132 1.00 0.00 O HETATM 161 C8 A2G A 11 10.761 -54.556 -17.295 1.00 0.00 C HETATM 0 HO4 A2G A 11 12.208 -48.905 -21.096 1.00 0.00 H new HETATM 0 HO3 A2G A 11 11.346 -49.478 -18.076 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.445 -53.119 -18.939 1.00 0.00 H new HETATM 0 H8B A2G A 11 10.012 -54.151 -16.614 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.305 -55.325 -17.919 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.577 -54.993 -16.719 1.00 0.00 H new HETATM 0 H6 A2G A 11 10.176 -47.610 -22.311 1.00 0.00 H new HETATM 0 H5 A2G A 11 9.027 -49.862 -21.785 1.00 0.00 H new HETATM 0 H4 A2G A 11 9.864 -48.383 -20.006 1.00 0.00 H new HETATM 0 H3 A2G A 11 9.038 -50.566 -19.292 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.889 -51.562 -19.718 1.00 0.00 H new HETATM 0 H15 A2G A 11 12.246 -49.508 -22.841 1.00 0.00 H new HETATM 0 H14 A2G A 11 10.026 -48.734 -23.647 1.00 0.00 H new