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+ 156:sc= -0.133 (180deg=-0.825) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.514 2.040 1.437 1.00 0.19 N ATOM 60 CA LEU A 5 8.244 1.444 2.587 1.00 0.20 C ATOM 61 C LEU A 5 9.095 0.284 2.071 1.00 0.19 C ATOM 62 O LEU A 5 10.277 0.190 2.352 1.00 0.27 O ATOM 63 CB LEU A 5 7.237 0.928 3.620 1.00 0.27 C ATOM 64 CG LEU A 5 6.843 2.063 4.575 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.704 2.885 3.970 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.383 1.472 5.909 1.00 0.51 C ATOM 0 HA LEU A 5 8.881 2.193 3.058 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.351 0.541 3.116 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.671 0.101 4.183 1.00 0.27 H new ATOM 0 HG LEU A 5 7.707 2.708 4.735 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.431 3.688 4.655 1.00 0.44 H new ATOM 0 HD12 LEU A 5 6.028 3.312 3.021 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.840 2.242 3.803 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.103 2.278 6.587 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.523 0.823 5.742 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.195 0.893 6.349 1.00 0.51 H new ATOM 78 N ALA A 6 8.501 -0.592 1.299 1.00 0.19 N ATOM 79 CA ALA A 6 9.260 -1.747 0.738 1.00 0.25 C ATOM 80 C ALA A 6 10.487 -1.230 -0.020 1.00 0.24 C ATOM 81 O ALA A 6 11.601 -1.671 0.206 1.00 0.32 O ATOM 82 CB ALA A 6 8.354 -2.525 -0.221 1.00 0.31 C ATOM 0 H ALA A 6 7.517 -0.554 1.033 1.00 0.19 H new ATOM 0 HA ALA A 6 9.585 -2.402 1.546 1.00 0.25 H new ATOM 0 HB1 ALA A 6 8.903 -3.371 -0.635 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.480 -2.889 0.319 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.033 -1.870 -1.031 1.00 0.31 H new ATOM 105 N LYS A 8 11.997 1.716 0.187 1.00 0.23 N ATOM 106 CA LYS A 8 12.910 2.327 1.189 1.00 0.25 C ATOM 107 C LYS A 8 13.571 1.212 2.004 1.00 0.27 C ATOM 108 O LYS A 8 14.765 1.224 2.251 1.00 0.33 O ATOM 109 CB LYS A 8 12.106 3.238 2.118 1.00 0.27 C ATOM 110 CG LYS A 8 11.524 4.408 1.312 1.00 0.29 C ATOM 111 CD LYS A 8 11.370 5.635 2.219 1.00 0.34 C ATOM 112 CE LYS A 8 10.691 6.767 1.445 1.00 0.38 C ATOM 113 NZ LYS A 8 9.332 6.322 1.032 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.677 2.915 0.685 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.303 2.674 2.592 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.745 3.615 2.917 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.178 4.644 0.472 1.00 0.29 H new ATOM 0 HG3 LYS A 8 10.557 4.129 0.894 1.00 0.29 H new ATOM 0 HD2 LYS A 8 10.779 5.377 3.098 1.00 0.34 H new ATOM 0 HD3 LYS A 8 12.347 5.961 2.576 1.00 0.34 H new ATOM 0 HE2 LYS A 8 10.623 7.660 2.066 1.00 0.38 H new ATOM 0 HE3 LYS A 8 11.283 7.033 0.569 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.725 7.153 0.883 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.398 5.778 0.148 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.922 5.723 1.777 1.00 0.32 H new ATOM 127 N ALA A 9 12.795 0.247 2.421 1.00 0.26 N ATOM 128 CA ALA A 9 13.353 -0.879 3.224 1.00 0.28 C ATOM 129 C ALA A 9 14.487 -1.581 2.460 1.00 0.24 C ATOM 130 O ALA A 9 15.521 -1.907 3.030 1.00 0.24 O ATOM 131 CB ALA A 9 12.236 -1.883 3.526 1.00 0.32 C ATOM 0 H ALA A 9 11.793 0.191 2.239 1.00 0.26 H new ATOM 0 HA ALA A 9 13.759 -0.483 4.155 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.638 -2.709 4.113 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.445 -1.388 4.090 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.829 -2.267 2.590 1.00 0.32 H new ATOM 154 N PHE A 11 16.150 -0.353 -0.385 1.00 0.22 N ATOM 155 CA PHE A 11 17.195 0.659 -0.731 1.00 0.21 C ATOM 156 C PHE A 11 18.002 0.942 0.528 1.00 0.19 C ATOM 157 O PHE A 11 19.208 1.066 0.484 1.00 0.21 O ATOM 158 CB PHE A 11 16.496 1.913 -1.287 1.00 0.26 C ATOM 159 CG PHE A 11 17.151 3.212 -0.846 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.160 3.594 0.506 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.699 4.070 -1.812 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.709 4.825 0.885 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.256 5.295 -1.428 1.00 0.42 C ATOM 164 CZ PHE A 11 18.255 5.675 -0.080 1.00 0.49 C ATOM 0 HA PHE A 11 17.881 0.302 -1.499 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.494 1.867 -2.376 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.454 1.912 -0.966 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.743 2.937 1.254 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.691 3.784 -2.854 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.710 5.118 1.925 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.687 5.948 -2.172 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.676 6.625 0.214 1.00 0.49 H new ATOM 174 N ALA A 12 17.354 0.999 1.659 1.00 0.20 N ATOM 175 CA ALA A 12 18.098 1.240 2.920 1.00 0.20 C ATOM 176 C ALA A 12 19.192 0.179 3.065 1.00 0.17 C ATOM 177 O ALA A 12 20.306 0.477 3.447 1.00 0.21 O ATOM 178 CB ALA A 12 17.132 1.154 4.106 1.00 0.24 C ATOM 0 H ALA A 12 16.345 0.889 1.761 1.00 0.20 H new ATOM 0 HA ALA A 12 18.552 2.231 2.899 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.677 1.331 5.033 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.352 1.907 3.995 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.679 0.163 4.135 1.00 0.24 H new ATOM 184 N ARG A 13 18.888 -1.059 2.754 1.00 0.17 N ATOM 185 CA ARG A 13 19.925 -2.129 2.879 1.00 0.19 C ATOM 186 C ARG A 13 21.099 -1.834 1.940 1.00 0.19 C ATOM 187 O ARG A 13 22.210 -1.602 2.377 1.00 0.24 O ATOM 188 CB ARG A 13 19.311 -3.480 2.509 1.00 0.23 C ATOM 189 CG ARG A 13 18.522 -4.034 3.695 1.00 0.27 C ATOM 190 CD ARG A 13 17.964 -5.409 3.327 1.00 0.31 C ATOM 191 NE ARG A 13 16.827 -5.240 2.375 1.00 0.28 N ATOM 192 CZ ARG A 13 15.608 -5.271 2.810 1.00 0.30 C ATOM 193 NH1 ARG A 13 14.964 -6.389 2.824 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 15.033 -4.189 3.222 1.00 0.31 N ATOM 0 H ARG A 13 17.975 -1.371 2.422 1.00 0.17 H new ATOM 0 HA ARG A 13 20.285 -2.156 3.907 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.655 -3.367 1.645 1.00 0.23 H new ATOM 0 HB3 ARG A 13 20.096 -4.180 2.224 1.00 0.23 H new ATOM 0 HG2 ARG A 13 19.166 -4.112 4.571 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.709 -3.356 3.956 1.00 0.27 H new ATOM 0 HD2 ARG A 13 18.744 -6.022 2.875 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.628 -5.930 4.224 1.00 0.31 H new ATOM 0 HE ARG A 13 17.010 -5.100 1.381 1.00 0.28 H new ATOM 0 HH11 ARG A 13 15.416 -7.242 2.494 1.00 0.40 H new ATOM 0 HH12 ARG A 13 14.003 -6.420 3.166 1.00 0.40 H new ATOM 0 HH21 ARG A 13 15.540 -3.304 3.206 1.00 0.31 H new ATOM 0 HH22 ARG A 13 14.072 -4.220 3.563 1.00 0.31 H new ATOM 225 N LEU A 15 21.741 0.771 0.298 1.00 0.20 N ATOM 226 CA LEU A 15 22.269 2.126 0.598 1.00 0.25 C ATOM 227 C LEU A 15 23.073 2.059 1.897 1.00 0.26 C ATOM 228 O LEU A 15 24.197 2.530 1.965 1.00 0.31 O ATOM 229 CB LEU A 15 21.096 3.093 0.723 1.00 0.27 C ATOM 230 CG LEU A 15 20.474 3.363 -0.656 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.999 4.679 -1.209 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.782 2.249 -1.669 1.00 0.28 C ATOM 0 HA LEU A 15 22.923 2.478 -0.199 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.344 2.677 1.393 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.434 4.030 1.166 1.00 0.27 H new ATOM 0 HG LEU A 15 19.394 3.403 -0.514 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.555 4.866 -2.187 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.736 5.490 -0.530 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.083 4.626 -1.307 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.319 2.489 -2.626 1.00 0.28 H new ATOM 0 HD22 LEU A 15 21.861 2.163 -1.799 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.385 1.303 -1.301 1.00 0.28 H new ATOM 244 N ALA A 16 22.530 1.442 2.915 1.00 0.27 N ATOM 245 CA ALA A 16 23.286 1.309 4.192 1.00 0.30 C ATOM 246 C ALA A 16 24.500 0.415 3.929 1.00 0.27 C ATOM 247 O ALA A 16 25.577 0.641 4.445 1.00 0.35 O ATOM 248 CB ALA A 16 22.391 0.673 5.260 1.00 0.38 C ATOM 0 H ALA A 16 21.599 1.026 2.916 1.00 0.27 H new ATOM 0 HA ALA A 16 23.607 2.288 4.549 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.948 0.578 6.192 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.516 1.302 5.423 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.071 -0.314 4.926 1.00 0.38 H new