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+ 165:sc= 0 (180deg=-0.154) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.247 1.843 1.342 1.00 0.19 N ATOM 60 CA LEU A 5 8.024 1.388 2.522 1.00 0.20 C ATOM 61 C LEU A 5 9.038 0.347 2.050 1.00 0.19 C ATOM 62 O LEU A 5 10.213 0.412 2.371 1.00 0.27 O ATOM 63 CB LEU A 5 7.076 0.762 3.550 1.00 0.27 C ATOM 64 CG LEU A 5 6.405 1.864 4.381 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.151 2.371 3.664 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.011 1.302 5.746 1.00 0.51 C ATOM 0 HA LEU A 5 8.538 2.229 2.987 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.318 0.165 3.043 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.629 0.087 4.204 1.00 0.27 H new ATOM 0 HG LEU A 5 7.105 2.690 4.508 1.00 0.36 H new ATOM 0 HD11 LEU A 5 4.681 3.153 4.261 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.427 2.775 2.690 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.450 1.547 3.530 1.00 0.44 H new ATOM 0 HD21 LEU A 5 5.534 2.084 6.337 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.315 0.474 5.611 1.00 0.51 H new ATOM 0 HD23 LEU A 5 6.902 0.947 6.264 1.00 0.51 H new ATOM 78 N ALA A 6 8.589 -0.604 1.270 1.00 0.19 N ATOM 79 CA ALA A 6 9.514 -1.651 0.749 1.00 0.25 C ATOM 80 C ALA A 6 10.704 -0.973 0.061 1.00 0.24 C ATOM 81 O ALA A 6 11.850 -1.275 0.339 1.00 0.32 O ATOM 82 CB ALA A 6 8.766 -2.531 -0.257 1.00 0.31 C ATOM 0 H ALA A 6 7.618 -0.699 0.972 1.00 0.19 H new ATOM 0 HA ALA A 6 9.875 -2.270 1.570 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.439 -3.298 -0.640 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.917 -3.006 0.235 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.409 -1.916 -1.083 1.00 0.31 H new ATOM 105 N LYS A 8 11.882 2.189 0.337 1.00 0.23 N ATOM 106 CA LYS A 8 12.682 2.882 1.391 1.00 0.25 C ATOM 107 C LYS A 8 13.359 1.845 2.291 1.00 0.27 C ATOM 108 O LYS A 8 14.525 1.959 2.621 1.00 0.33 O ATOM 109 CB LYS A 8 11.750 3.757 2.234 1.00 0.27 C ATOM 110 CG LYS A 8 11.021 4.759 1.331 1.00 0.29 C ATOM 111 CD LYS A 8 12.007 5.821 0.834 1.00 0.34 C ATOM 112 CE LYS A 8 11.533 6.382 -0.507 1.00 0.38 C ATOM 113 NZ LYS A 8 10.195 7.015 -0.332 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.445 3.502 0.920 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.027 3.133 2.759 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.323 4.288 2.994 1.00 0.27 H new ATOM 0 HG2 LYS A 8 10.573 4.240 0.483 1.00 0.29 H new ATOM 0 HG3 LYS A 8 10.208 5.233 1.880 1.00 0.29 H new ATOM 0 HD2 LYS A 8 12.089 6.625 1.566 1.00 0.34 H new ATOM 0 HD3 LYS A 8 13.000 5.386 0.726 1.00 0.34 H new ATOM 0 HE2 LYS A 8 12.248 7.115 -0.881 1.00 0.38 H new ATOM 0 HE3 LYS A 8 11.477 5.585 -1.248 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 9.982 7.611 -1.157 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.470 6.275 -0.243 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 10.198 7.601 0.527 1.00 0.32 H new ATOM 127 N ALA A 9 12.635 0.835 2.691 1.00 0.26 N ATOM 128 CA ALA A 9 13.230 -0.208 3.575 1.00 0.28 C ATOM 129 C ALA A 9 14.351 -0.959 2.840 1.00 0.24 C ATOM 130 O ALA A 9 15.357 -1.323 3.431 1.00 0.24 O ATOM 131 CB ALA A 9 12.135 -1.198 3.984 1.00 0.32 C ATOM 0 H ALA A 9 11.657 0.687 2.444 1.00 0.26 H new ATOM 0 HA ALA A 9 13.652 0.271 4.459 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.561 -1.965 4.631 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.347 -0.668 4.519 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.717 -1.666 3.093 1.00 0.32 H new ATOM 154 N PHE A 11 16.052 0.197 -0.007 1.00 0.22 N ATOM 155 CA PHE A 11 17.134 1.149 -0.405 1.00 0.21 C ATOM 156 C PHE A 11 18.105 1.243 0.763 1.00 0.19 C ATOM 157 O PHE A 11 19.308 1.216 0.594 1.00 0.21 O ATOM 158 CB PHE A 11 16.506 2.507 -0.757 1.00 0.26 C ATOM 159 CG PHE A 11 17.262 3.674 -0.145 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.229 3.891 1.237 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.953 4.566 -0.972 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.884 4.996 1.793 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.613 5.669 -0.415 1.00 0.42 C ATOM 164 CZ PHE A 11 18.575 5.887 0.966 1.00 0.49 C ATOM 0 HA PHE A 11 17.676 0.810 -1.288 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.482 2.622 -1.841 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.473 2.526 -0.411 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.696 3.203 1.877 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.978 4.404 -2.040 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.856 5.160 2.860 1.00 0.47 H new ATOM 0 HE2 PHE A 11 19.153 6.353 -1.054 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.078 6.742 1.393 1.00 0.49 H new ATOM 174 N ALA A 12 17.581 1.297 1.955 1.00 0.20 N ATOM 175 CA ALA A 12 18.458 1.345 3.147 1.00 0.20 C ATOM 176 C ALA A 12 19.337 0.096 3.145 1.00 0.17 C ATOM 177 O ALA A 12 20.524 0.163 3.366 1.00 0.21 O ATOM 178 CB ALA A 12 17.593 1.374 4.411 1.00 0.24 C ATOM 0 H ALA A 12 16.580 1.310 2.151 1.00 0.20 H new ATOM 0 HA ALA A 12 19.083 2.238 3.127 1.00 0.20 H new ATOM 0 HB1 ALA A 12 18.235 1.409 5.291 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.953 2.256 4.394 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.974 0.477 4.449 1.00 0.24 H new ATOM 184 N ARG A 13 18.762 -1.047 2.873 1.00 0.17 N ATOM 185 CA ARG A 13 19.575 -2.296 2.845 1.00 0.19 C ATOM 186 C ARG A 13 20.634 -2.203 1.740 1.00 0.19 C ATOM 187 O ARG A 13 21.807 -2.418 1.976 1.00 0.24 O ATOM 188 CB ARG A 13 18.658 -3.496 2.587 1.00 0.23 C ATOM 189 CG ARG A 13 18.043 -3.964 3.909 1.00 0.27 C ATOM 190 CD ARG A 13 17.010 -5.062 3.638 1.00 0.31 C ATOM 191 NE ARG A 13 15.635 -4.484 3.724 1.00 0.28 N ATOM 192 CZ ARG A 13 15.164 -4.093 4.866 1.00 0.30 C ATOM 193 NH1 ARG A 13 15.050 -2.832 5.118 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 14.800 -4.965 5.746 1.00 0.31 N ATOM 0 H ARG A 13 17.770 -1.168 2.670 1.00 0.17 H new ATOM 0 HA ARG A 13 20.075 -2.423 3.805 1.00 0.19 H new ATOM 0 HB2 ARG A 13 17.871 -3.221 1.885 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.224 -4.308 2.130 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.823 -4.340 4.571 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.570 -3.124 4.419 1.00 0.27 H new ATOM 0 HD2 ARG A 13 17.173 -5.494 2.651 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.123 -5.869 4.362 1.00 0.31 H new ATOM 0 HE ARG A 13 15.066 -4.397 2.882 1.00 0.28 H new ATOM 0 HH11 ARG A 13 15.331 -2.145 4.418 1.00 0.40 H new ATOM 0 HH12 ARG A 13 14.679 -2.523 6.017 1.00 0.40 H new ATOM 0 HH21 ARG A 13 14.883 -5.961 5.542 1.00 0.31 H new ATOM 0 HH22 ARG A 13 14.429 -4.658 6.645 1.00 0.31 H new ATOM 225 N LEU A 15 21.671 0.528 0.051 1.00 0.20 N ATOM 226 CA LEU A 15 22.567 1.692 0.266 1.00 0.25 C ATOM 227 C LEU A 15 23.333 1.544 1.588 1.00 0.26 C ATOM 228 O LEU A 15 24.466 1.971 1.698 1.00 0.31 O ATOM 229 CB LEU A 15 21.718 2.972 0.228 1.00 0.27 C ATOM 230 CG LEU A 15 21.460 3.360 -1.236 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.289 2.553 -1.794 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.133 4.846 -1.319 1.00 0.28 C ATOM 0 HA LEU A 15 23.317 1.746 -0.523 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.773 2.812 0.747 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.233 3.781 0.746 1.00 0.27 H new ATOM 0 HG LEU A 15 22.354 3.146 -1.822 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.114 2.836 -2.832 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.522 1.490 -1.742 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.394 2.757 -1.207 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.950 5.121 -2.358 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.243 5.056 -0.726 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.972 5.425 -0.933 1.00 0.28 H new ATOM 244 N ALA A 16 22.757 0.914 2.578 1.00 0.27 N ATOM 245 CA ALA A 16 23.507 0.723 3.856 1.00 0.30 C ATOM 246 C ALA A 16 24.486 -0.443 3.669 1.00 0.27 C ATOM 247 O ALA A 16 25.535 -0.491 4.280 1.00 0.35 O ATOM 248 CB ALA A 16 22.536 0.408 4.998 1.00 0.38 C ATOM 0 H ALA A 16 21.813 0.528 2.560 1.00 0.27 H new ATOM 0 HA ALA A 16 24.049 1.635 4.108 1.00 0.30 H new ATOM 0 HB1 ALA A 16 23.095 0.271 5.924 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.834 1.233 5.117 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.987 -0.505 4.767 1.00 0.38 H new