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+ -171:sc= 0 (180deg=-0.0497) 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 -50:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 -7.156 6.670 6.915 1.00 0.00 N ATOM 36 CA LYS A 3 -5.736 6.341 6.993 1.00 0.00 C ATOM 37 C LYS A 3 -5.485 4.880 6.652 1.00 0.00 C ATOM 38 O LYS A 3 -4.371 4.385 6.823 1.00 0.00 O ATOM 39 CB LYS A 3 -5.189 6.658 8.385 1.00 0.00 C ATOM 40 CG LYS A 3 -3.729 7.080 8.383 1.00 0.00 C ATOM 41 CD LYS A 3 -3.301 7.608 9.743 1.00 0.00 C ATOM 42 CE LYS A 3 -3.825 9.014 9.984 1.00 0.00 C ATOM 43 NZ LYS A 3 -3.073 10.030 9.197 1.00 0.00 N ATOM 0 HA LYS A 3 -5.214 6.954 6.258 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.788 7.453 8.829 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.304 5.780 9.020 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.104 6.231 8.108 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.572 7.849 7.627 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.668 6.943 10.525 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.213 7.608 9.809 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.881 9.058 9.718 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.753 9.251 11.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.356 10.984 9.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.053 9.905 9.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.285 9.912 8.186 1.00 0.00 H new ATOM 57 N VAL A 4 -6.498 4.198 6.115 1.00 0.00 N ATOM 58 CA VAL A 4 -6.321 2.812 5.701 1.00 0.00 C ATOM 59 C VAL A 4 -5.186 2.754 4.687 1.00 0.00 C ATOM 60 O VAL A 4 -4.593 1.705 4.439 1.00 0.00 O ATOM 61 CB VAL A 4 -7.603 2.225 5.079 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.446 0.731 4.837 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.807 2.506 5.967 1.00 0.00 C ATOM 0 H VAL A 4 -7.432 4.577 5.960 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.087 2.215 6.582 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.770 2.709 4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.362 0.335 4.398 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.613 0.558 4.156 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.251 0.228 5.784 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.702 2.084 5.511 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.651 2.053 6.946 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.932 3.583 6.081 1.00 0.00 H new ATOM 73 N PHE A 5 -4.884 3.929 4.134 1.00 0.00 N ATOM 74 CA PHE A 5 -3.815 4.112 3.170 1.00 0.00 C ATOM 75 C PHE A 5 -2.577 3.324 3.564 1.00 0.00 C ATOM 76 O PHE A 5 -1.817 2.867 2.714 1.00 0.00 O ATOM 77 CB PHE A 5 -3.479 5.599 3.091 1.00 0.00 C ATOM 78 CG PHE A 5 -2.675 5.977 1.880 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.105 5.625 0.610 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.491 6.683 2.011 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.367 5.971 -0.506 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.749 7.032 0.898 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.188 6.675 -0.362 1.00 0.00 C ATOM 0 H PHE A 5 -5.387 4.789 4.351 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.147 3.745 2.199 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.406 6.172 3.093 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.926 5.885 3.986 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.027 5.074 0.491 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.143 6.964 2.994 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.712 5.691 -1.490 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.173 7.583 1.014 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.610 6.946 -1.233 1.00 0.00 H new ATOM 93 N LYS A 6 -2.392 3.172 4.862 1.00 0.00 N ATOM 94 CA LYS A 6 -1.254 2.435 5.391 1.00 0.00 C ATOM 95 C LYS A 6 -1.306 0.990 4.922 1.00 0.00 C ATOM 96 O LYS A 6 -0.331 0.467 4.383 1.00 0.00 O ATOM 97 CB LYS A 6 -1.234 2.499 6.921 1.00 0.00 C ATOM 98 CG LYS A 6 0.047 3.088 7.488 1.00 0.00 C ATOM 99 CD LYS A 6 1.043 2.001 7.860 1.00 0.00 C ATOM 100 CE LYS A 6 2.468 2.404 7.510 1.00 0.00 C ATOM 101 NZ LYS A 6 3.180 1.331 6.761 1.00 0.00 N ATOM 0 H LYS A 6 -3.017 3.550 5.574 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.338 2.894 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.080 3.095 7.263 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.370 1.494 7.320 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.496 3.759 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.185 3.687 8.369 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.975 1.794 8.928 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.787 1.078 7.339 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.451 3.315 6.911 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.015 2.633 8.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.147 1.644 6.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.219 0.469 7.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.672 1.130 5.876 1.00 0.00 H new ATOM 115 N ARG A 7 -2.458 0.353 5.106 1.00 0.00 N ATOM 116 CA ARG A 7 -2.629 -1.025 4.671 1.00 0.00 C ATOM 117 C ARG A 7 -2.515 -1.093 3.158 1.00 0.00 C ATOM 118 O ARG A 7 -1.937 -2.029 2.606 1.00 0.00 O ATOM 119 CB ARG A 7 -3.982 -1.573 5.125 1.00 0.00 C ATOM 120 CG ARG A 7 -3.957 -2.180 6.518 1.00 0.00 C ATOM 121 CD ARG A 7 -4.866 -3.395 6.614 1.00 0.00 C ATOM 122 NE ARG A 7 -4.730 -4.081 7.897 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.191 -5.307 8.134 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.816 -5.985 7.180 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.025 -5.857 9.329 1.00 0.00 N ATOM 0 H ARG A 7 -3.279 0.766 5.549 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.849 -1.638 5.122 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.717 -0.768 5.102 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.315 -2.329 4.414 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.937 -2.467 6.773 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.269 -1.432 7.247 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.902 -3.084 6.477 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.631 -4.088 5.806 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.254 -3.592 8.655 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.946 -5.567 6.259 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.167 -6.924 7.368 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.544 -5.341 10.066 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.378 -6.796 9.512 1.00 0.00 H new ATOM 139 N LEU A 8 -3.051 -0.074 2.493 1.00 0.00 N ATOM 140 CA LEU A 8 -2.987 0.003 1.044 1.00 0.00 C ATOM 141 C LEU A 8 -1.539 0.174 0.614 1.00 0.00 C ATOM 142 O LEU A 8 -1.086 -0.447 -0.348 1.00 0.00 O ATOM 143 CB LEU A 8 -3.837 1.168 0.529 1.00 0.00 C ATOM 144 CG LEU A 8 -4.971 0.773 -0.418 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.241 0.475 0.364 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.217 1.874 -1.440 1.00 0.00 C ATOM 0 H LEU A 8 -3.533 0.707 2.937 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.384 -0.919 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.264 1.692 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.185 1.874 0.016 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.677 -0.132 -0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.037 0.196 -0.327 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.057 -0.346 1.057 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.540 1.361 0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.027 1.577 -2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.490 2.795 -0.924 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.310 2.039 -2.022 1.00 0.00 H new ATOM 158 N GLU A 9 -0.809 1.012 1.349 1.00 0.00 N ATOM 159 CA GLU A 9 0.595 1.248 1.056 1.00 0.00 C ATOM 160 C GLU A 9 1.382 -0.053 1.165 1.00 0.00 C ATOM 161 O GLU A 9 2.398 -0.233 0.494 1.00 0.00 O ATOM 162 CB GLU A 9 1.172 2.292 2.015 1.00 0.00 C ATOM 163 CG GLU A 9 0.976 3.724 1.546 1.00 0.00 C ATOM 164 CD GLU A 9 1.841 4.710 2.307 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.070 4.497 2.370 1.00 0.00 O ATOM 166 OE2 GLU A 9 1.289 5.695 2.841 1.00 0.00 O ATOM 0 H GLU A 9 -1.169 1.535 2.148 1.00 0.00 H new ATOM 0 HA GLU A 9 0.677 1.626 0.037 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.706 2.172 2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.238 2.104 2.145 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.207 3.789 0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.072 4.000 1.662 1.00 0.00 H new ATOM 173 N LYS A 10 0.898 -0.966 2.007 1.00 0.00 N ATOM 174 CA LYS A 10 1.554 -2.253 2.188 1.00 0.00 C ATOM 175 C LYS A 10 1.437 -3.090 0.919 1.00 0.00 C ATOM 176 O LYS A 10 2.401 -3.723 0.488 1.00 0.00 O ATOM 177 CB LYS A 10 0.939 -3.005 3.370 1.00 0.00 C ATOM 178 CG LYS A 10 1.658 -4.301 3.706 1.00 0.00 C ATOM 179 CD LYS A 10 0.820 -5.184 4.617 1.00 0.00 C ATOM 180 CE LYS A 10 0.105 -6.276 3.836 1.00 0.00 C ATOM 181 NZ LYS A 10 0.282 -7.614 4.464 1.00 0.00 N ATOM 0 H LYS A 10 0.058 -0.836 2.570 1.00 0.00 H new ATOM 0 HA LYS A 10 2.609 -2.075 2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.947 -2.357 4.246 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.105 -3.226 3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.888 -4.840 2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.609 -4.076 4.190 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.460 -5.637 5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.087 -4.573 5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.958 -6.042 3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.486 -6.301 2.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.220 -8.331 3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.294 -7.849 4.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.104 -7.598 5.429 1.00 0.00 H new ATOM 195 N SER A 11 0.250 -3.080 0.321 1.00 0.00 N ATOM 196 CA SER A 11 0.005 -3.830 -0.904 1.00 0.00 C ATOM 197 C SER A 11 0.746 -3.201 -2.080 1.00 0.00 C ATOM 198 O SER A 11 1.254 -3.904 -2.954 1.00 0.00 O ATOM 199 CB SER A 11 -1.495 -3.886 -1.202 1.00 0.00 C ATOM 200 OG SER A 11 -1.938 -2.688 -1.814 1.00 0.00 O ATOM 0 H SER A 11 -0.557 -2.560 0.666 1.00 0.00 H new ATOM 0 HA SER A 11 0.377 -4.845 -0.762 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.708 -4.732 -1.855 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.047 -4.051 -0.277 1.00 0.00 H new ATOM 0 HG SER A 11 -1.633 -1.920 -1.288 1.00 0.00 H new