USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 8 LYS NZ :NH3+ 151:sc= -0.376 (180deg=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.454 1.820 1.327 1.00 0.19 N ATOM 60 CA LEU A 5 8.337 1.400 2.447 1.00 0.20 C ATOM 61 C LEU A 5 9.241 0.264 1.966 1.00 0.19 C ATOM 62 O LEU A 5 10.432 0.254 2.224 1.00 0.27 O ATOM 63 CB LEU A 5 7.474 0.912 3.615 1.00 0.27 C ATOM 64 CG LEU A 5 6.905 2.118 4.374 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.565 2.540 3.767 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.698 1.744 5.842 1.00 0.51 C ATOM 0 HA LEU A 5 8.948 2.240 2.777 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.662 0.287 3.244 1.00 0.27 H new ATOM 0 HB3 LEU A 5 8.070 0.295 4.287 1.00 0.27 H new ATOM 0 HG LEU A 5 7.608 2.947 4.298 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.171 3.397 4.314 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.709 2.812 2.721 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.859 1.712 3.833 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.294 2.600 6.382 1.00 0.51 H new ATOM 0 HD22 LEU A 5 6.000 0.910 5.910 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.653 1.455 6.282 1.00 0.51 H new ATOM 78 N ALA A 6 8.683 -0.686 1.258 1.00 0.19 N ATOM 79 CA ALA A 6 9.501 -1.825 0.742 1.00 0.25 C ATOM 80 C ALA A 6 10.708 -1.274 -0.022 1.00 0.24 C ATOM 81 O ALA A 6 11.840 -1.663 0.216 1.00 0.32 O ATOM 82 CB ALA A 6 8.644 -2.681 -0.195 1.00 0.31 C ATOM 0 H ALA A 6 7.693 -0.721 1.015 1.00 0.19 H new ATOM 0 HA ALA A 6 9.848 -2.437 1.574 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.238 -3.513 -0.573 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.784 -3.068 0.351 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.299 -2.072 -1.031 1.00 0.31 H new ATOM 105 N LYS A 8 12.143 1.629 0.212 1.00 0.23 N ATOM 106 CA LYS A 8 13.050 2.220 1.235 1.00 0.25 C ATOM 107 C LYS A 8 13.694 1.088 2.039 1.00 0.27 C ATOM 108 O LYS A 8 14.891 1.073 2.266 1.00 0.33 O ATOM 109 CB LYS A 8 12.238 3.121 2.166 1.00 0.27 C ATOM 110 CG LYS A 8 11.856 4.400 1.416 1.00 0.29 C ATOM 111 CD LYS A 8 10.646 5.058 2.089 1.00 0.34 C ATOM 112 CE LYS A 8 9.994 6.045 1.117 1.00 0.38 C ATOM 113 NZ LYS A 8 9.617 5.319 -0.131 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.827 2.811 0.751 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.342 2.602 2.505 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.820 3.366 3.055 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.698 5.092 1.406 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.623 4.167 0.377 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.925 4.297 2.389 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.958 5.577 2.995 1.00 0.34 H new ATOM 0 HE2 LYS A 8 9.112 6.495 1.572 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.683 6.858 0.887 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.791 5.780 -0.565 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 10.414 5.338 -0.798 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 9.382 4.332 0.099 1.00 0.32 H new ATOM 127 N ALA A 9 12.903 0.135 2.460 1.00 0.26 N ATOM 128 CA ALA A 9 13.447 -1.010 3.246 1.00 0.28 C ATOM 129 C ALA A 9 14.590 -1.689 2.479 1.00 0.24 C ATOM 130 O ALA A 9 15.607 -2.053 3.054 1.00 0.24 O ATOM 131 CB ALA A 9 12.327 -2.024 3.502 1.00 0.32 C ATOM 0 H ALA A 9 11.898 0.102 2.291 1.00 0.26 H new ATOM 0 HA ALA A 9 13.834 -0.639 4.195 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.720 -2.863 4.076 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.524 -1.545 4.062 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.939 -2.386 2.550 1.00 0.32 H new ATOM 154 N PHE A 11 16.254 -0.353 -0.392 1.00 0.22 N ATOM 155 CA PHE A 11 17.287 0.673 -0.724 1.00 0.21 C ATOM 156 C PHE A 11 18.056 0.975 0.553 1.00 0.19 C ATOM 157 O PHE A 11 19.255 1.129 0.539 1.00 0.21 O ATOM 158 CB PHE A 11 16.585 1.912 -1.310 1.00 0.26 C ATOM 159 CG PHE A 11 17.211 3.224 -0.865 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.194 3.613 0.485 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.760 4.086 -1.825 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.718 4.853 0.867 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.294 5.322 -1.440 1.00 0.42 C ATOM 164 CZ PHE A 11 18.267 5.708 -0.095 1.00 0.49 C ATOM 0 HA PHE A 11 17.995 0.324 -1.476 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.611 1.855 -2.398 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.536 1.900 -1.016 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.775 2.953 1.230 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.771 3.796 -2.865 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.699 5.150 1.905 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.727 5.978 -2.181 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.670 6.666 0.200 1.00 0.49 H new ATOM 174 N ALA A 12 17.379 1.010 1.668 1.00 0.20 N ATOM 175 CA ALA A 12 18.089 1.262 2.945 1.00 0.20 C ATOM 176 C ALA A 12 19.189 0.209 3.116 1.00 0.17 C ATOM 177 O ALA A 12 20.289 0.515 3.519 1.00 0.21 O ATOM 178 CB ALA A 12 17.100 1.174 4.110 1.00 0.24 C ATOM 0 H ALA A 12 16.371 0.875 1.746 1.00 0.20 H new ATOM 0 HA ALA A 12 18.532 2.258 2.933 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.624 1.360 5.047 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.316 1.920 3.979 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.654 0.180 4.134 1.00 0.24 H new ATOM 184 N ARG A 13 18.902 -1.032 2.800 1.00 0.17 N ATOM 185 CA ARG A 13 19.947 -2.094 2.944 1.00 0.19 C ATOM 186 C ARG A 13 21.140 -1.780 2.035 1.00 0.19 C ATOM 187 O ARG A 13 22.243 -1.539 2.498 1.00 0.24 O ATOM 188 CB ARG A 13 19.357 -3.450 2.547 1.00 0.23 C ATOM 189 CG ARG A 13 18.581 -4.047 3.722 1.00 0.27 C ATOM 190 CD ARG A 13 18.083 -5.440 3.338 1.00 0.31 C ATOM 191 NE ARG A 13 16.965 -5.312 2.357 1.00 0.28 N ATOM 192 CZ ARG A 13 15.739 -5.382 2.761 1.00 0.30 C ATOM 193 NH1 ARG A 13 15.123 -6.517 2.741 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 15.128 -4.324 3.181 1.00 0.31 N ATOM 0 H ARG A 13 17.998 -1.353 2.452 1.00 0.17 H new ATOM 0 HA ARG A 13 20.280 -2.125 3.981 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.697 -3.331 1.688 1.00 0.23 H new ATOM 0 HB3 ARG A 13 20.155 -4.129 2.245 1.00 0.23 H new ATOM 0 HG2 ARG A 13 19.220 -4.106 4.603 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.739 -3.405 3.981 1.00 0.27 H new ATOM 0 HD2 ARG A 13 18.896 -6.023 2.906 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.744 -5.975 4.225 1.00 0.31 H new ATOM 0 HE ARG A 13 17.169 -5.169 1.368 1.00 0.28 H new ATOM 0 HH11 ARG A 13 15.604 -7.352 2.408 1.00 0.40 H new ATOM 0 HH12 ARG A 13 14.156 -6.578 3.059 1.00 0.40 H new ATOM 0 HH21 ARG A 13 15.613 -3.427 3.195 1.00 0.31 H new ATOM 0 HH22 ARG A 13 14.161 -4.386 3.498 1.00 0.31 H new ATOM 225 N LEU A 15 21.774 0.848 0.419 1.00 0.20 N ATOM 226 CA LEU A 15 22.278 2.209 0.735 1.00 0.25 C ATOM 227 C LEU A 15 23.034 2.152 2.062 1.00 0.26 C ATOM 228 O LEU A 15 24.112 2.702 2.194 1.00 0.31 O ATOM 229 CB LEU A 15 21.095 3.168 0.819 1.00 0.27 C ATOM 230 CG LEU A 15 20.516 3.430 -0.580 1.00 0.30 C ATOM 231 CD1 LEU A 15 21.042 4.752 -1.115 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.872 2.317 -1.580 1.00 0.28 C ATOM 0 HA LEU A 15 22.956 2.564 -0.041 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.324 2.749 1.466 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.412 4.108 1.270 1.00 0.27 H new ATOM 0 HG LEU A 15 19.431 3.458 -0.476 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.629 4.933 -2.107 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.746 5.559 -0.445 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.130 4.713 -1.177 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.439 2.550 -2.553 1.00 0.28 H new ATOM 0 HD22 LEU A 15 21.956 2.244 -1.673 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.474 1.367 -1.224 1.00 0.28 H new ATOM 244 N ALA A 16 22.500 1.459 3.036 1.00 0.27 N ATOM 245 CA ALA A 16 23.213 1.336 4.338 1.00 0.30 C ATOM 246 C ALA A 16 24.547 0.634 4.085 1.00 0.27 C ATOM 247 O ALA A 16 25.577 1.044 4.581 1.00 0.35 O ATOM 248 CB ALA A 16 22.372 0.511 5.316 1.00 0.38 C ATOM 0 H ALA A 16 21.604 0.975 2.984 1.00 0.27 H new ATOM 0 HA ALA A 16 23.380 2.323 4.770 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.899 0.425 6.266 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.413 1.004 5.476 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.204 -0.484 4.903 1.00 0.38 H new