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= -0.383 USER MOD Single : A 8 LYS NZ :NH3+ 158:sc= -0.0977 (180deg=-0.642) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0543 USER MOD Single : A 10 A2G O4 : rot 89:sc= 0.0704 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.026 USER MOD Single : A 11 A2G O3 : rot 93:sc= 0.0574 USER MOD Single : A 11 A2G O4 : rot 157:sc= 0.794 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.687 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.116 -51.471 -20.002 1.00 0.00 C HETATM 2 O ACE A 1 0.650 -51.486 -19.038 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.158 -50.368 -20.158 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.983 -49.831 -21.090 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.155 -50.809 -20.175 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.082 -49.674 -19.321 1.00 0.00 H new ATOM 7 N PRO A 2 -0.080 -52.387 -20.930 1.00 0.00 N ATOM 8 CA PRO A 2 0.880 -53.523 -20.911 1.00 0.00 C ATOM 9 C PRO A 2 2.293 -53.071 -20.552 1.00 0.00 C ATOM 10 O PRO A 2 2.716 -51.973 -20.914 1.00 0.00 O ATOM 11 CB PRO A 2 0.836 -54.088 -22.341 1.00 0.00 C ATOM 12 CG PRO A 2 -0.141 -53.249 -23.113 1.00 0.00 C ATOM 13 CD PRO A 2 -0.951 -52.440 -22.103 1.00 0.00 C ATOM 0 HA PRO A 2 0.611 -54.262 -20.156 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.824 -54.052 -22.801 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.526 -55.133 -22.334 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.383 -52.587 -23.802 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.797 -53.879 -23.713 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.179 -51.443 -22.479 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.903 -52.920 -21.875 1.00 0.00 H new ATOM 21 N THR A 3 3.018 -53.925 -19.836 1.00 0.00 N ATOM 22 CA THR A 3 4.383 -53.603 -19.433 1.00 0.00 C ATOM 23 C THR A 3 5.387 -54.210 -20.408 1.00 0.00 C ATOM 24 O THR A 3 5.062 -55.135 -21.151 1.00 0.00 O ATOM 25 CB THR A 3 4.650 -54.137 -18.023 1.00 0.00 C ATOM 26 OG1 THR A 3 4.582 -55.546 -18.054 1.00 0.00 O ATOM 27 CG2 THR A 3 3.585 -53.613 -17.059 1.00 0.00 C ATOM 0 H THR A 3 2.687 -54.838 -19.525 1.00 0.00 H new ATOM 0 HA THR A 3 4.498 -52.519 -19.439 1.00 0.00 H new ATOM 0 HB THR A 3 5.634 -53.808 -17.689 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.780 -53.996 -16.058 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.614 -52.524 -17.042 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.601 -53.945 -17.389 1.00 0.00 H new ATOM 34 N THR A 4 6.606 -53.682 -20.398 1.00 0.00 N ATOM 35 CA THR A 4 7.650 -54.179 -21.286 1.00 0.00 C ATOM 36 C THR A 4 8.636 -55.053 -20.518 1.00 0.00 C ATOM 37 O THR A 4 8.687 -55.015 -19.288 1.00 0.00 O ATOM 38 CB THR A 4 8.396 -53.006 -21.925 1.00 0.00 C ATOM 39 OG1 THR A 4 8.842 -52.144 -20.900 1.00 0.00 O ATOM 40 CG2 THR A 4 7.453 -52.230 -22.845 1.00 0.00 C ATOM 0 H THR A 4 6.894 -52.916 -19.790 1.00 0.00 H new ATOM 0 HA THR A 4 7.181 -54.779 -22.066 1.00 0.00 H new ATOM 0 HB THR A 4 9.239 -53.382 -22.505 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.990 -51.396 -23.297 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.084 -52.891 -23.629 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.612 -51.849 -22.266 1.00 0.00 H new ATOM 47 N THR A 5 9.418 -55.840 -21.250 1.00 0.00 N ATOM 48 CA THR A 5 10.396 -56.724 -20.626 1.00 0.00 C ATOM 49 C THR A 5 11.672 -55.958 -20.290 1.00 0.00 C ATOM 50 O THR A 5 11.942 -54.900 -20.858 1.00 0.00 O ATOM 51 CB THR A 5 10.727 -57.884 -21.566 1.00 0.00 C ATOM 52 OG1 THR A 5 12.136 -58.053 -21.630 1.00 0.00 O ATOM 53 CG2 THR A 5 10.183 -57.583 -22.964 1.00 0.00 C ATOM 0 H THR A 5 9.394 -55.884 -22.269 1.00 0.00 H new ATOM 0 HA THR A 5 9.967 -57.116 -19.704 1.00 0.00 H new ATOM 0 HB THR A 5 10.268 -58.798 -21.190 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.349 -58.797 -22.231 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.420 -58.411 -23.633 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.102 -57.455 -22.914 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.639 -56.669 -23.343 1.00 0.00 H new ATOM 61 N PRO A 6 12.452 -56.476 -19.382 1.00 0.00 N ATOM 62 CA PRO A 6 13.724 -55.839 -18.948 1.00 0.00 C ATOM 63 C PRO A 6 14.545 -55.335 -20.131 1.00 0.00 C ATOM 64 O PRO A 6 15.242 -56.107 -20.790 1.00 0.00 O ATOM 65 CB PRO A 6 14.475 -56.952 -18.198 1.00 0.00 C ATOM 66 CG PRO A 6 13.603 -58.174 -18.241 1.00 0.00 C ATOM 67 CD PRO A 6 12.208 -57.729 -18.670 1.00 0.00 C ATOM 0 HA PRO A 6 13.541 -54.961 -18.329 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.440 -57.150 -18.666 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.675 -56.656 -17.168 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.004 -58.906 -18.942 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.568 -58.654 -17.263 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.731 -58.469 -19.312 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.552 -57.582 -17.812 1.00 0.00 H new ATOM 75 N LEU A 7 14.457 -54.035 -20.395 1.00 0.00 N ATOM 76 CA LEU A 7 15.196 -53.438 -21.501 1.00 0.00 C ATOM 77 C LEU A 7 15.204 -51.918 -21.383 1.00 0.00 C ATOM 78 O LEU A 7 14.216 -51.256 -21.701 1.00 0.00 O ATOM 79 CB LEU A 7 14.562 -53.845 -22.833 1.00 0.00 C ATOM 80 CG LEU A 7 15.470 -53.413 -23.985 1.00 0.00 C ATOM 81 CD1 LEU A 7 16.061 -54.652 -24.660 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.654 -52.618 -25.005 1.00 0.00 C ATOM 0 H LEU A 7 13.886 -53.379 -19.862 1.00 0.00 H new ATOM 0 HA LEU A 7 16.224 -53.799 -21.462 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.410 -54.924 -22.861 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.580 -53.382 -22.937 1.00 0.00 H new ATOM 0 HG LEU A 7 16.277 -52.790 -23.599 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.708 -54.345 -25.481 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.642 -55.220 -23.933 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.255 -55.275 -25.047 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.300 -52.309 -25.827 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.848 -53.242 -25.392 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.231 -51.736 -24.525 1.00 0.00 H new ATOM 94 N LYS A 8 16.324 -51.371 -20.923 1.00 0.00 N ATOM 95 CA LYS A 8 16.449 -49.926 -20.765 1.00 0.00 C ATOM 96 C LYS A 8 16.839 -49.276 -22.088 1.00 0.00 C ATOM 97 O LYS A 8 17.267 -49.962 -23.017 1.00 0.00 O ATOM 98 CB LYS A 8 17.504 -49.605 -19.706 1.00 0.00 C ATOM 99 CG LYS A 8 18.846 -50.213 -20.120 1.00 0.00 C ATOM 100 CD LYS A 8 19.818 -49.093 -20.501 1.00 0.00 C ATOM 101 CE LYS A 8 21.138 -49.702 -20.978 1.00 0.00 C ATOM 102 NZ LYS A 8 20.894 -50.524 -22.197 1.00 0.00 N ATOM 0 H LYS A 8 17.153 -51.901 -20.655 1.00 0.00 H new ATOM 0 HA LYS A 8 15.485 -49.529 -20.447 1.00 0.00 H new ATOM 0 HB2 LYS A 8 17.602 -48.526 -19.591 1.00 0.00 H new ATOM 0 HB3 LYS A 8 17.196 -50.002 -18.739 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.258 -50.804 -19.302 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.706 -50.890 -20.963 1.00 0.00 H new ATOM 0 HD2 LYS A 8 19.386 -48.474 -21.287 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.994 -48.443 -19.644 1.00 0.00 H new ATOM 0 HE2 LYS A 8 21.857 -48.913 -21.197 1.00 0.00 H new ATOM 0 HE3 LYS A 8 21.572 -50.319 -20.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 21.781 -50.627 -22.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 20.546 -51.464 -21.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.184 -50.056 -22.795 1.00 0.00 H new HETATM 116 N NH2 A 9 16.716 -47.984 -22.231 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.355 -56.001 -16.607 1.00 0.00 O HETATM 121 C1 A2G A 10 5.848 -56.150 -17.915 1.00 0.00 C HETATM 122 C2 A2G A 10 5.699 -57.646 -18.202 1.00 0.00 C HETATM 123 N2 A2G A 10 5.183 -57.848 -19.550 1.00 0.00 N HETATM 124 C3 A2G A 10 4.747 -58.262 -17.175 1.00 0.00 C HETATM 125 O3 A2G A 10 4.704 -59.670 -17.354 1.00 0.00 O HETATM 126 C4 A2G A 10 5.244 -57.943 -15.763 1.00 0.00 C HETATM 127 O4 A2G A 10 6.478 -58.605 -15.535 1.00 0.00 O HETATM 128 C5 A2G A 10 5.442 -56.431 -15.623 1.00 0.00 C HETATM 129 C6 A2G A 10 6.023 -56.114 -14.242 1.00 0.00 C HETATM 130 O6 A2G A 10 5.612 -57.109 -13.317 1.00 0.00 O HETATM 131 C7 A2G A 10 5.887 -58.507 -20.465 1.00 0.00 C HETATM 132 O7 A2G A 10 7.001 -58.981 -20.239 1.00 0.00 O HETATM 133 C8 A2G A 10 5.215 -58.702 -21.820 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.217 -58.028 -15.820 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.371 -60.094 -16.775 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.265 -57.477 -19.796 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.290 -59.264 -21.690 1.00 0.00 H new HETATM 0 H8A A2G A 10 4.990 -57.730 -22.258 1.00 0.00 H new HETATM 0 H8 A2G A 10 5.884 -59.252 -22.482 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.686 -55.132 -13.910 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.484 -55.924 -15.743 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.510 -58.283 -15.033 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.748 -57.847 -17.311 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.673 -58.129 -18.129 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.985 -56.908 -12.433 1.00 0.00 H new HETATM 0 H14 A2G A 10 7.111 -56.077 -14.293 1.00 0.00 H new HETATM 148 O A2G A 11 10.651 -51.203 -22.035 1.00 0.00 O HETATM 149 C1 A2G A 11 10.240 -51.961 -20.919 1.00 0.00 C HETATM 150 C2 A2G A 11 10.641 -51.204 -19.652 1.00 0.00 C HETATM 151 N2 A2G A 11 10.240 -51.957 -18.470 1.00 0.00 N HETATM 152 C3 A2G A 11 9.968 -49.830 -19.654 1.00 0.00 C HETATM 153 O3 A2G A 11 10.435 -49.072 -18.549 1.00 0.00 O HETATM 154 C4 A2G A 11 10.308 -49.098 -20.954 1.00 0.00 C HETATM 155 O4 A2G A 11 11.697 -48.805 -20.983 1.00 0.00 O HETATM 156 C5 A2G A 11 9.948 -49.985 -22.148 1.00 0.00 C HETATM 157 C6 A2G A 11 10.367 -49.296 -23.449 1.00 0.00 C HETATM 158 O6 A2G A 11 11.734 -48.920 -23.365 1.00 0.00 O HETATM 159 C7 A2G A 11 11.123 -52.287 -17.533 1.00 0.00 C HETATM 160 O7 A2G A 11 12.314 -51.985 -17.600 1.00 0.00 O HETATM 161 C8 A2G A 11 10.600 -53.149 -16.389 1.00 0.00 C HETATM 0 HO4 A2G A 11 11.989 -48.694 -21.912 1.00 0.00 H new HETATM 0 HO3 A2G A 11 11.197 -48.522 -18.828 1.00 0.00 H new HETATM 0 HN2 A2G A 11 9.265 -52.235 -18.360 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.798 -52.621 -15.873 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.219 -54.089 -16.787 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.409 -53.353 -15.688 1.00 0.00 H new HETATM 0 H6 A2G A 11 9.747 -48.417 -23.624 1.00 0.00 H new HETATM 0 H5 A2G A 11 8.873 -50.163 -22.159 1.00 0.00 H new HETATM 0 H4 A2G A 11 9.740 -48.169 -21.007 1.00 0.00 H new HETATM 0 H3 A2G A 11 8.888 -49.955 -19.578 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.724 -51.078 -19.631 1.00 0.00 H new HETATM 0 H15 A2G A 11 12.004 -48.480 -24.198 1.00 0.00 H new HETATM 0 H14 A2G A 11 10.214 -49.967 -24.294 1.00 0.00 H new