USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 62 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 6 THR OG1 : rot -11:sc= 0.16 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.706 USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 0.639 3.224 1.735 1.00 0.00 N ATOM 23 CA GLU A 2 0.778 2.592 0.422 1.00 0.00 C ATOM 24 C GLU A 2 0.184 1.191 0.401 1.00 0.00 C ATOM 25 O GLU A 2 0.204 0.481 1.403 1.00 0.00 O ATOM 26 CB GLU A 2 2.262 2.494 0.021 1.00 0.00 C ATOM 27 CG GLU A 2 3.216 3.238 0.938 1.00 0.00 C ATOM 28 CD GLU A 2 3.225 4.733 0.688 1.00 0.00 C ATOM 29 OE1 GLU A 2 2.796 5.154 -0.408 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.660 5.483 1.585 1.00 0.00 O ATOM 0 HA GLU A 2 0.235 3.219 -0.285 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.549 1.443 -0.004 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.377 2.880 -0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.938 3.049 1.975 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.224 2.845 0.802 1.00 0.00 H new ATOM 37 N ASP A 3 -0.290 0.772 -0.767 1.00 0.00 N ATOM 38 CA ASP A 3 -0.813 -0.576 -0.917 1.00 0.00 C ATOM 39 C ASP A 3 0.370 -1.519 -0.926 1.00 0.00 C ATOM 40 O ASP A 3 0.316 -2.620 -0.382 1.00 0.00 O ATOM 41 CB ASP A 3 -1.633 -0.718 -2.201 1.00 0.00 C ATOM 42 CG ASP A 3 -0.919 -0.148 -3.410 1.00 0.00 C ATOM 43 OD1 ASP A 3 0.194 -0.623 -3.722 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.473 0.774 -4.047 1.00 0.00 O ATOM 0 H ASP A 3 -0.322 1.340 -1.613 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.486 -0.811 -0.093 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.851 -1.772 -2.375 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.590 -0.211 -2.075 1.00 0.00 H new ATOM 49 N GLY A 4 1.472 -1.037 -1.495 1.00 0.00 N ATOM 50 CA GLY A 4 2.687 -1.807 -1.500 1.00 0.00 C ATOM 51 C GLY A 4 3.130 -2.050 -0.083 1.00 0.00 C ATOM 52 O GLY A 4 3.713 -3.085 0.239 1.00 0.00 O ATOM 0 H GLY A 4 1.537 -0.127 -1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.527 -2.757 -2.011 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.464 -1.277 -2.050 1.00 0.00 H new ATOM 56 N ARG A 5 2.806 -1.085 0.778 1.00 0.00 N ATOM 57 CA ARG A 5 3.121 -1.183 2.184 1.00 0.00 C ATOM 58 C ARG A 5 2.420 -2.414 2.743 1.00 0.00 C ATOM 59 O ARG A 5 2.962 -3.133 3.581 1.00 0.00 O ATOM 60 CB ARG A 5 2.717 0.113 2.911 1.00 0.00 C ATOM 61 CG ARG A 5 2.101 -0.078 4.290 1.00 0.00 C ATOM 62 CD ARG A 5 3.025 0.420 5.389 1.00 0.00 C ATOM 63 NE ARG A 5 2.339 0.529 6.675 1.00 0.00 N ATOM 64 CZ ARG A 5 2.101 -0.506 7.478 1.00 0.00 C ATOM 65 NH1 ARG A 5 2.492 -1.727 7.134 1.00 0.00 N ATOM 66 NH2 ARG A 5 1.470 -0.319 8.629 1.00 0.00 N ATOM 0 H ARG A 5 2.323 -0.226 0.514 1.00 0.00 H new ATOM 0 HA ARG A 5 4.194 -1.298 2.337 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.600 0.744 3.010 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.007 0.654 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.152 0.455 4.342 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.882 -1.134 4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.871 -0.260 5.486 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.428 1.393 5.110 1.00 0.00 H new ATOM 0 HE ARG A 5 2.024 1.452 6.975 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.978 -1.877 6.250 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.306 -2.515 7.754 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.167 0.617 8.899 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.287 -1.111 9.245 1.00 0.00 H new ATOM 80 N THR A 6 1.219 -2.655 2.222 1.00 0.00 N ATOM 81 CA THR A 6 0.412 -3.805 2.596 1.00 0.00 C ATOM 82 C THR A 6 -0.840 -3.856 1.721 1.00 0.00 C ATOM 83 O THR A 6 -1.806 -3.136 1.965 1.00 0.00 O ATOM 84 CB THR A 6 0.028 -3.757 4.081 1.00 0.00 C ATOM 85 OG1 THR A 6 1.179 -3.753 4.904 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.830 -4.927 4.512 1.00 0.00 C ATOM 0 H THR A 6 0.780 -2.053 1.526 1.00 0.00 H new ATOM 0 HA THR A 6 1.001 -4.708 2.438 1.00 0.00 H new ATOM 0 HB THR A 6 -0.543 -2.836 4.197 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.970 -3.956 4.362 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.067 -4.834 5.572 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.754 -4.934 3.933 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.288 -5.858 4.342 1.00 0.00 H new ATOM 94 N LEU A 7 -0.793 -4.694 0.683 1.00 0.00 N ATOM 95 CA LEU A 7 -1.898 -4.841 -0.274 1.00 0.00 C ATOM 96 C LEU A 7 -3.263 -4.531 0.336 1.00 0.00 C ATOM 97 O LEU A 7 -3.635 -5.083 1.373 1.00 0.00 O ATOM 98 CB LEU A 7 -1.916 -6.256 -0.850 1.00 0.00 C ATOM 99 CG LEU A 7 -0.649 -6.668 -1.602 1.00 0.00 C ATOM 100 CD1 LEU A 7 -0.297 -8.117 -1.305 1.00 0.00 C ATOM 101 CD2 LEU A 7 -0.827 -6.457 -3.098 1.00 0.00 C ATOM 0 H LEU A 7 0.010 -5.290 0.480 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.718 -4.111 -1.063 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.081 -6.961 -0.035 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.766 -6.345 -1.526 1.00 0.00 H new ATOM 0 HG LEU A 7 0.174 -6.040 -1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.607 -8.391 -1.849 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.127 -8.238 -0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.118 -8.762 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.083 -6.755 -3.618 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.662 -7.060 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.030 -5.404 -3.295 1.00 0.00 H new ATOM 113 N SER A 8 -4.006 -3.650 -0.334 1.00 0.00 N ATOM 114 CA SER A 8 -5.343 -3.252 0.107 1.00 0.00 C ATOM 115 C SER A 8 -5.412 -3.089 1.621 1.00 0.00 C ATOM 116 O SER A 8 -6.438 -3.368 2.239 1.00 0.00 O ATOM 117 CB SER A 8 -6.372 -4.284 -0.347 1.00 0.00 C ATOM 118 OG SER A 8 -6.508 -4.287 -1.757 1.00 0.00 O ATOM 0 H SER A 8 -3.700 -3.194 -1.194 1.00 0.00 H new ATOM 0 HA SER A 8 -5.566 -2.286 -0.346 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.072 -5.275 -0.006 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.336 -4.067 0.113 1.00 0.00 H new ATOM 0 HG SER A 8 -7.172 -4.958 -2.020 1.00 0.00 H new ATOM 124 N ASP A 9 -4.309 -2.654 2.212 1.00 0.00 N ATOM 125 CA ASP A 9 -4.241 -2.476 3.657 1.00 0.00 C ATOM 126 C ASP A 9 -3.433 -1.246 4.035 1.00 0.00 C ATOM 127 O ASP A 9 -3.951 -0.306 4.637 1.00 0.00 O ATOM 128 CB ASP A 9 -3.601 -3.702 4.281 1.00 0.00 C ATOM 129 CG ASP A 9 -4.553 -4.468 5.179 1.00 0.00 C ATOM 130 OD1 ASP A 9 -5.293 -5.330 4.660 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.558 -4.207 6.400 1.00 0.00 O ATOM 0 H ASP A 9 -3.450 -2.418 1.716 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.257 -2.341 4.028 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.244 -4.362 3.491 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.729 -3.397 4.860 1.00 0.00 H new ATOM 136 N TYR A 10 -2.157 -1.267 3.664 1.00 0.00 N ATOM 137 CA TYR A 10 -1.249 -0.166 3.942 1.00 0.00 C ATOM 138 C TYR A 10 -0.854 -0.156 5.416 1.00 0.00 C ATOM 139 O TYR A 10 -0.446 0.915 5.910 1.00 0.00 O ATOM 140 CB TYR A 10 -1.887 1.175 3.569 1.00 0.00 C ATOM 141 CG TYR A 10 -2.421 1.259 2.150 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.969 0.153 1.500 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.385 2.464 1.460 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.459 0.254 0.216 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.872 2.568 0.174 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.408 1.462 -0.444 1.00 0.00 C ATOM 147 OH TYR A 10 -3.897 1.563 -1.726 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.958 -1.219 6.063 1.00 0.00 O ATOM 0 H TYR A 10 -1.727 -2.045 3.164 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.355 -0.309 3.335 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.704 1.376 4.261 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.148 1.964 3.710 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.010 -0.797 2.011 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.967 3.337 1.940 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.882 -0.612 -0.272 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.833 3.514 -0.346 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.787 2.482 -2.047 1.00 0.00 H new