USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 hydrogens (0 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 3 LYS NZ :NH3+ -159:sc= -0.151 (180deg=-0.774) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.292 6.730 7.234 1.00 0.00 N ATOM 36 CA LYS A 3 -5.881 6.365 7.171 1.00 0.00 C ATOM 37 C LYS A 3 -5.698 4.925 6.719 1.00 0.00 C ATOM 38 O LYS A 3 -4.608 4.368 6.843 1.00 0.00 O ATOM 39 CB LYS A 3 -5.212 6.579 8.530 1.00 0.00 C ATOM 40 CG LYS A 3 -5.769 5.688 9.628 1.00 0.00 C ATOM 41 CD LYS A 3 -5.211 6.069 10.990 1.00 0.00 C ATOM 42 CE LYS A 3 -6.139 7.023 11.725 1.00 0.00 C ATOM 43 NZ LYS A 3 -6.051 8.409 11.189 1.00 0.00 N ATOM 0 HA LYS A 3 -5.405 7.012 6.434 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.142 6.395 8.432 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.331 7.622 8.824 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.856 5.765 9.644 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.526 4.648 9.412 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.063 5.170 11.588 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.233 6.534 10.867 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.166 6.666 11.642 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.888 7.028 12.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.398 9.080 11.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.061 8.630 10.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.632 8.486 10.330 1.00 0.00 H new ATOM 57 N VAL A 4 -6.744 4.334 6.138 1.00 0.00 N ATOM 58 CA VAL A 4 -6.633 2.977 5.617 1.00 0.00 C ATOM 59 C VAL A 4 -5.491 2.941 4.611 1.00 0.00 C ATOM 60 O VAL A 4 -4.931 1.889 4.303 1.00 0.00 O ATOM 61 CB VAL A 4 -7.938 2.506 4.945 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.313 3.432 3.796 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.806 1.067 4.462 1.00 0.00 C ATOM 0 H VAL A 4 -7.660 4.767 6.019 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.439 2.300 6.449 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.738 2.542 5.685 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.237 3.083 3.334 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.457 4.443 4.176 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.514 3.433 3.054 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.738 0.754 3.991 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.993 0.999 3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.592 0.417 5.310 1.00 0.00 H new ATOM 73 N PHE A 5 -5.143 4.136 4.137 1.00 0.00 N ATOM 74 CA PHE A 5 -4.057 4.340 3.198 1.00 0.00 C ATOM 75 C PHE A 5 -2.845 3.506 3.579 1.00 0.00 C ATOM 76 O PHE A 5 -2.078 3.069 2.723 1.00 0.00 O ATOM 77 CB PHE A 5 -3.688 5.822 3.195 1.00 0.00 C ATOM 78 CG PHE A 5 -2.877 6.244 2.003 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.358 6.049 0.718 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.635 6.836 2.167 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.615 6.436 -0.381 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.887 7.225 1.072 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.378 7.025 -0.204 1.00 0.00 C ATOM 0 H PHE A 5 -5.619 4.998 4.402 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.379 4.029 2.204 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.602 6.414 3.228 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.128 6.049 4.102 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.325 5.589 0.574 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.247 6.995 3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.001 6.278 -1.377 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.080 7.685 1.213 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.796 7.329 -1.061 1.00 0.00 H new ATOM 93 N LYS A 6 -2.692 3.291 4.873 1.00 0.00 N ATOM 94 CA LYS A 6 -1.584 2.504 5.395 1.00 0.00 C ATOM 95 C LYS A 6 -1.631 1.092 4.831 1.00 0.00 C ATOM 96 O LYS A 6 -0.618 0.563 4.372 1.00 0.00 O ATOM 97 CB LYS A 6 -1.628 2.466 6.925 1.00 0.00 C ATOM 98 CG LYS A 6 -0.303 2.821 7.581 1.00 0.00 C ATOM 99 CD LYS A 6 -0.297 2.463 9.060 1.00 0.00 C ATOM 100 CE LYS A 6 0.727 1.382 9.371 1.00 0.00 C ATOM 101 NZ LYS A 6 1.436 1.641 10.654 1.00 0.00 N ATOM 0 H LYS A 6 -3.324 3.652 5.588 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.650 2.974 5.088 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.394 3.158 7.275 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.928 1.469 7.247 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.507 2.295 7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.112 3.888 7.463 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.077 3.353 9.649 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.289 2.121 9.356 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.229 0.414 9.421 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.453 1.326 8.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.125 0.882 10.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.933 2.553 10.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.747 1.669 11.432 1.00 0.00 H new ATOM 115 N ARG A 7 -2.817 0.490 4.848 1.00 0.00 N ATOM 116 CA ARG A 7 -2.984 -0.853 4.314 1.00 0.00 C ATOM 117 C ARG A 7 -2.680 -0.854 2.825 1.00 0.00 C ATOM 118 O ARG A 7 -1.993 -1.741 2.318 1.00 0.00 O ATOM 119 CB ARG A 7 -4.403 -1.362 4.561 1.00 0.00 C ATOM 120 CG ARG A 7 -4.546 -2.166 5.843 1.00 0.00 C ATOM 121 CD ARG A 7 -5.954 -2.067 6.408 1.00 0.00 C ATOM 122 NE ARG A 7 -6.119 -2.880 7.611 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.635 -2.544 8.805 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.958 -1.413 8.960 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.830 -3.341 9.846 1.00 0.00 N ATOM 0 H ARG A 7 -3.668 0.909 5.223 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.289 -1.520 4.824 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.084 -0.512 4.597 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.710 -1.981 3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.304 -3.211 5.648 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.830 -1.806 6.582 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.179 -1.026 6.640 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.671 -2.388 5.652 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.635 -3.756 7.531 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.806 -0.796 8.162 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.590 -1.161 9.877 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.350 -4.211 9.732 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.460 -3.085 10.761 1.00 0.00 H new ATOM 139 N LEU A 8 -3.178 0.163 2.130 1.00 0.00 N ATOM 140 CA LEU A 8 -2.936 0.292 0.704 1.00 0.00 C ATOM 141 C LEU A 8 -1.455 0.539 0.465 1.00 0.00 C ATOM 142 O LEU A 8 -0.866 0.000 -0.472 1.00 0.00 O ATOM 143 CB LEU A 8 -3.764 1.437 0.117 1.00 0.00 C ATOM 144 CG LEU A 8 -5.157 1.042 -0.377 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.138 2.186 -0.178 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.104 0.630 -1.841 1.00 0.00 C ATOM 0 H LEU A 8 -3.749 0.906 2.532 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.235 -0.632 0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.871 2.213 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.211 1.876 -0.714 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.502 0.190 0.208 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.123 1.887 -0.535 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.196 2.435 0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.799 3.058 -0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.103 0.352 -2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.738 1.464 -2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.433 -0.221 -1.955 1.00 0.00 H new ATOM 158 N GLU A 9 -0.854 1.345 1.336 1.00 0.00 N ATOM 159 CA GLU A 9 0.565 1.646 1.235 1.00 0.00 C ATOM 160 C GLU A 9 1.386 0.377 1.427 1.00 0.00 C ATOM 161 O GLU A 9 2.491 0.255 0.897 1.00 0.00 O ATOM 162 CB GLU A 9 0.963 2.698 2.274 1.00 0.00 C ATOM 163 CG GLU A 9 1.284 4.056 1.672 1.00 0.00 C ATOM 164 CD GLU A 9 2.773 4.274 1.487 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.558 3.718 2.284 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.155 5.000 0.545 1.00 0.00 O ATOM 0 H GLU A 9 -1.329 1.799 2.116 1.00 0.00 H new ATOM 0 HA GLU A 9 0.766 2.047 0.242 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.152 2.811 2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.832 2.340 2.827 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.784 4.149 0.708 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.883 4.839 2.316 1.00 0.00 H new ATOM 173 N LYS A 10 0.836 -0.575 2.182 1.00 0.00 N ATOM 174 CA LYS A 10 1.522 -1.836 2.428 1.00 0.00 C ATOM 175 C LYS A 10 1.565 -2.672 1.154 1.00 0.00 C ATOM 176 O LYS A 10 2.583 -3.287 0.836 1.00 0.00 O ATOM 177 CB LYS A 10 0.825 -2.616 3.544 1.00 0.00 C ATOM 178 CG LYS A 10 1.132 -2.091 4.936 1.00 0.00 C ATOM 179 CD LYS A 10 2.516 -2.516 5.400 1.00 0.00 C ATOM 180 CE LYS A 10 2.446 -3.693 6.360 1.00 0.00 C ATOM 181 NZ LYS A 10 2.690 -3.276 7.769 1.00 0.00 N ATOM 0 H LYS A 10 -0.077 -0.494 2.630 1.00 0.00 H new ATOM 0 HA LYS A 10 2.543 -1.617 2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.252 -2.582 3.381 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.123 -3.663 3.485 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.065 -1.003 4.939 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.383 -2.458 5.638 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.123 -2.786 4.536 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.011 -1.676 5.888 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.466 -4.164 6.285 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.183 -4.442 6.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.634 -4.107 8.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.635 -2.849 7.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.972 -2.580 8.054 1.00 0.00 H new ATOM 195 N SER A 11 0.453 -2.681 0.424 1.00 0.00 N ATOM 196 CA SER A 11 0.363 -3.433 -0.821 1.00 0.00 C ATOM 197 C SER A 11 1.222 -2.788 -1.903 1.00 0.00 C ATOM 198 O SER A 11 1.761 -3.474 -2.773 1.00 0.00 O ATOM 199 CB SER A 11 -1.092 -3.515 -1.288 1.00 0.00 C ATOM 200 OG SER A 11 -1.174 -3.994 -2.619 1.00 0.00 O ATOM 0 H SER A 11 -0.397 -2.176 0.674 1.00 0.00 H new ATOM 0 HA SER A 11 0.734 -4.442 -0.638 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.653 -4.174 -0.626 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.554 -2.530 -1.224 1.00 0.00 H new ATOM 0 HG SER A 11 -2.114 -4.039 -2.893 1.00 0.00 H new