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+ -176:sc= 0 (180deg=-0.0156) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.528 2.240 1.464 1.00 0.19 N ATOM 60 CA LEU A 5 8.316 1.637 2.572 1.00 0.20 C ATOM 61 C LEU A 5 9.177 0.497 2.028 1.00 0.19 C ATOM 62 O LEU A 5 10.356 0.412 2.310 1.00 0.27 O ATOM 63 CB LEU A 5 7.360 1.145 3.663 1.00 0.27 C ATOM 64 CG LEU A 5 6.532 -0.035 3.167 1.00 0.36 C ATOM 65 CD1 LEU A 5 7.329 -1.323 3.357 1.00 0.44 C ATOM 66 CD2 LEU A 5 5.234 -0.121 3.972 1.00 0.51 C ATOM 0 HA LEU A 5 8.981 2.382 3.009 1.00 0.20 H new ATOM 0 HB2 LEU A 5 7.929 0.851 4.545 1.00 0.27 H new ATOM 0 HB3 LEU A 5 6.699 1.957 3.966 1.00 0.27 H new ATOM 0 HG LEU A 5 6.298 0.101 2.111 1.00 0.36 H new ATOM 0 HD11 LEU A 5 6.741 -2.170 3.004 1.00 0.44 H new ATOM 0 HD12 LEU A 5 8.257 -1.264 2.789 1.00 0.44 H new ATOM 0 HD13 LEU A 5 7.558 -1.456 4.414 1.00 0.44 H new ATOM 0 HD21 LEU A 5 4.641 -0.965 3.618 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.469 -0.260 5.027 1.00 0.51 H new ATOM 0 HD23 LEU A 5 4.666 0.800 3.845 1.00 0.51 H new ATOM 78 N ALA A 6 8.600 -0.362 1.239 1.00 0.19 N ATOM 79 CA ALA A 6 9.380 -1.492 0.653 1.00 0.25 C ATOM 80 C ALA A 6 10.597 -0.933 -0.093 1.00 0.24 C ATOM 81 O ALA A 6 11.729 -1.309 0.165 1.00 0.32 O ATOM 82 CB ALA A 6 8.490 -2.268 -0.323 1.00 0.31 C ATOM 0 H ALA A 6 7.616 -0.333 0.971 1.00 0.19 H new ATOM 0 HA ALA A 6 9.716 -2.159 1.447 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.056 -3.094 -0.753 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.623 -2.660 0.208 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.157 -1.603 -1.120 1.00 0.31 H new ATOM 105 N LYS A 8 11.980 2.029 0.110 1.00 0.23 N ATOM 106 CA LYS A 8 12.869 2.672 1.119 1.00 0.25 C ATOM 107 C LYS A 8 13.562 1.581 1.944 1.00 0.27 C ATOM 108 O LYS A 8 14.759 1.619 2.173 1.00 0.33 O ATOM 109 CB LYS A 8 12.027 3.559 2.043 1.00 0.27 C ATOM 110 CG LYS A 8 11.363 4.686 1.238 1.00 0.29 C ATOM 111 CD LYS A 8 12.431 5.664 0.732 1.00 0.34 C ATOM 112 CE LYS A 8 11.774 6.978 0.296 1.00 0.38 C ATOM 113 NZ LYS A 8 10.949 6.741 -0.926 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.620 3.282 0.617 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.264 2.959 2.539 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.657 3.983 2.825 1.00 0.27 H new ATOM 0 HG2 LYS A 8 10.812 4.267 0.396 1.00 0.29 H new ATOM 0 HG3 LYS A 8 10.640 5.213 1.861 1.00 0.29 H new ATOM 0 HD2 LYS A 8 13.161 5.856 1.518 1.00 0.34 H new ATOM 0 HD3 LYS A 8 12.972 5.223 -0.105 1.00 0.34 H new ATOM 0 HE2 LYS A 8 11.149 7.369 1.099 1.00 0.38 H new ATOM 0 HE3 LYS A 8 12.538 7.729 0.092 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 10.558 7.644 -1.261 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 11.543 6.323 -1.670 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 10.171 6.090 -0.698 1.00 0.32 H new ATOM 127 N ALA A 9 12.809 0.607 2.388 1.00 0.26 N ATOM 128 CA ALA A 9 13.396 -0.497 3.201 1.00 0.28 C ATOM 129 C ALA A 9 14.475 -1.241 2.402 1.00 0.24 C ATOM 130 O ALA A 9 15.557 -1.496 2.901 1.00 0.24 O ATOM 131 CB ALA A 9 12.287 -1.477 3.597 1.00 0.32 C ATOM 0 H ALA A 9 11.806 0.530 2.220 1.00 0.26 H new ATOM 0 HA ALA A 9 13.855 -0.072 4.094 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.712 -2.286 4.192 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.531 -0.954 4.183 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.828 -1.889 2.698 1.00 0.32 H new ATOM 154 N PHE A 11 16.127 -0.164 -0.312 1.00 0.22 N ATOM 155 CA PHE A 11 17.234 0.798 -0.604 1.00 0.21 C ATOM 156 C PHE A 11 18.035 1.007 0.680 1.00 0.19 C ATOM 157 O PHE A 11 19.249 1.075 0.666 1.00 0.21 O ATOM 158 CB PHE A 11 16.608 2.104 -1.133 1.00 0.26 C ATOM 159 CG PHE A 11 17.266 3.343 -0.559 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.138 3.646 0.801 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.964 4.213 -1.403 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.708 4.815 1.318 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.539 5.380 -0.884 1.00 0.42 C ATOM 164 CZ PHE A 11 18.408 5.682 0.475 1.00 0.49 C ATOM 0 HA PHE A 11 17.918 0.424 -1.366 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.688 2.126 -2.220 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.545 2.117 -0.891 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.598 2.976 1.454 1.00 0.38 H new ATOM 0 HD2 PHE A 11 18.060 3.985 -2.454 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.607 5.047 2.368 1.00 0.47 H new ATOM 0 HE2 PHE A 11 19.084 6.048 -1.535 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.848 6.585 0.873 1.00 0.49 H new ATOM 174 N ALA A 12 17.363 1.074 1.798 1.00 0.20 N ATOM 175 CA ALA A 12 18.075 1.256 3.090 1.00 0.20 C ATOM 176 C ALA A 12 19.107 0.141 3.274 1.00 0.17 C ATOM 177 O ALA A 12 20.142 0.345 3.868 1.00 0.21 O ATOM 178 CB ALA A 12 17.060 1.210 4.234 1.00 0.24 C ATOM 0 H ALA A 12 16.348 1.010 1.869 1.00 0.20 H new ATOM 0 HA ALA A 12 18.586 2.219 3.091 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.577 1.343 5.184 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.329 2.008 4.104 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.550 0.246 4.230 1.00 0.24 H new ATOM 184 N ARG A 13 18.839 -1.039 2.772 1.00 0.17 N ATOM 185 CA ARG A 13 19.824 -2.149 2.939 1.00 0.19 C ATOM 186 C ARG A 13 20.992 -1.966 1.959 1.00 0.19 C ATOM 187 O ARG A 13 22.125 -1.777 2.364 1.00 0.24 O ATOM 188 CB ARG A 13 19.133 -3.493 2.682 1.00 0.23 C ATOM 189 CG ARG A 13 20.117 -4.631 2.975 1.00 0.27 C ATOM 190 CD ARG A 13 19.418 -5.981 2.796 1.00 0.31 C ATOM 191 NE ARG A 13 20.367 -7.075 3.167 1.00 0.28 N ATOM 192 CZ ARG A 13 19.930 -8.276 3.382 1.00 0.30 C ATOM 193 NH1 ARG A 13 19.659 -8.656 4.586 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 19.769 -9.092 2.394 1.00 0.31 N ATOM 0 H ARG A 13 17.990 -1.279 2.260 1.00 0.17 H new ATOM 0 HA ARG A 13 20.212 -2.133 3.957 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.250 -3.588 3.314 1.00 0.23 H new ATOM 0 HB3 ARG A 13 18.792 -3.548 1.648 1.00 0.23 H new ATOM 0 HG2 ARG A 13 20.975 -4.564 2.306 1.00 0.27 H new ATOM 0 HG3 ARG A 13 20.499 -4.541 3.992 1.00 0.27 H new ATOM 0 HD2 ARG A 13 18.526 -6.029 3.421 1.00 0.31 H new ATOM 0 HD3 ARG A 13 19.091 -6.101 1.763 1.00 0.31 H new ATOM 0 HE ARG A 13 21.364 -6.875 3.251 1.00 0.28 H new ATOM 0 HH11 ARG A 13 19.789 -8.011 5.366 1.00 0.40 H new ATOM 0 HH12 ARG A 13 19.315 -9.601 4.757 1.00 0.40 H new ATOM 0 HH21 ARG A 13 19.986 -8.791 1.444 1.00 0.31 H new ATOM 0 HH22 ARG A 13 19.425 -10.037 2.564 1.00 0.31 H new ATOM 225 N LEU A 15 21.873 0.502 0.259 1.00 0.20 N ATOM 226 CA LEU A 15 22.565 1.798 0.471 1.00 0.25 C ATOM 227 C LEU A 15 23.090 1.883 1.910 1.00 0.26 C ATOM 228 O LEU A 15 23.931 2.710 2.216 1.00 0.31 O ATOM 229 CB LEU A 15 21.602 2.949 0.155 1.00 0.27 C ATOM 230 CG LEU A 15 21.440 3.064 -1.368 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.328 2.130 -1.845 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.088 4.503 -1.736 1.00 0.28 C ATOM 0 HA LEU A 15 23.421 1.874 -0.200 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.634 2.769 0.624 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.986 3.884 0.564 1.00 0.27 H new ATOM 0 HG LEU A 15 22.376 2.782 -1.850 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.219 2.217 -2.926 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.581 1.102 -1.587 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.390 2.405 -1.362 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.973 4.584 -2.817 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.154 4.785 -1.250 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.885 5.169 -1.405 1.00 0.28 H new ATOM 244 N ALA A 16 22.640 1.019 2.790 1.00 0.27 N ATOM 245 CA ALA A 16 23.164 1.054 4.190 1.00 0.30 C ATOM 246 C ALA A 16 24.668 0.782 4.141 1.00 0.27 C ATOM 247 O ALA A 16 25.457 1.490 4.735 1.00 0.35 O ATOM 248 CB ALA A 16 22.477 -0.017 5.043 1.00 0.38 C ATOM 0 H ALA A 16 21.941 0.300 2.601 1.00 0.27 H new ATOM 0 HA ALA A 16 22.964 2.029 4.635 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.869 0.021 6.059 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.403 0.166 5.061 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.670 -1.001 4.616 1.00 0.38 H new