USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -4.373 4.280 1.706 1.00 0.00 N ATOM 78 CA SER A 5 -3.301 4.521 2.659 1.00 0.00 C ATOM 79 C SER A 5 -2.989 3.237 3.430 1.00 0.00 C ATOM 80 O SER A 5 -1.837 2.809 3.489 1.00 0.00 O ATOM 81 CB SER A 5 -3.669 5.646 3.627 1.00 0.00 C ATOM 82 OG SER A 5 -3.205 5.384 4.949 1.00 0.00 O ATOM 0 HA SER A 5 -2.414 4.830 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.242 6.584 3.272 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.751 5.773 3.641 1.00 0.00 H new ATOM 0 HG SER A 5 -3.458 6.126 5.537 1.00 0.00 H new ATOM 88 N LYS A 6 -4.035 2.658 4.002 1.00 0.00 N ATOM 89 CA LYS A 6 -3.886 1.431 4.767 1.00 0.00 C ATOM 90 C LYS A 6 -3.600 0.272 3.811 1.00 0.00 C ATOM 91 O LYS A 6 -2.713 -0.542 4.066 1.00 0.00 O ATOM 92 CB LYS A 6 -5.108 1.206 5.659 1.00 0.00 C ATOM 93 CG LYS A 6 -4.754 0.327 6.860 1.00 0.00 C ATOM 94 CD LYS A 6 -3.973 -0.912 6.421 1.00 0.00 C ATOM 95 CE LYS A 6 -4.058 -2.017 7.477 1.00 0.00 C ATOM 96 NZ LYS A 6 -3.187 -1.701 8.630 1.00 0.00 N ATOM 0 H LYS A 6 -4.989 3.016 3.951 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.035 1.503 5.444 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.491 2.166 6.006 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.903 0.735 5.081 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.162 0.901 7.573 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.666 0.023 7.374 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.368 -1.278 5.474 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.930 -0.647 6.250 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.089 -2.129 7.813 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.760 -2.970 7.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.257 -2.461 9.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.202 -1.617 8.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.489 -0.802 9.057 1.00 0.00 H new ATOM 110 N PHE A 7 -4.367 0.233 2.732 1.00 0.00 N ATOM 111 CA PHE A 7 -4.206 -0.815 1.737 1.00 0.00 C ATOM 112 C PHE A 7 -2.992 -0.544 0.847 1.00 0.00 C ATOM 113 O PHE A 7 -2.417 -1.470 0.276 1.00 0.00 O ATOM 114 CB PHE A 7 -5.468 -0.809 0.873 1.00 0.00 C ATOM 115 CG PHE A 7 -5.354 -1.645 -0.403 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.549 -1.231 -1.418 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.056 -2.804 -0.521 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.443 -2.008 -2.602 1.00 0.00 C ATOM 119 CE2 PHE A 7 -5.949 -3.581 -1.705 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.145 -3.166 -2.721 1.00 0.00 C ATOM 0 H PHE A 7 -5.102 0.910 2.524 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.055 -1.775 2.230 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.303 -1.182 1.466 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.704 0.220 0.601 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.990 -0.311 -1.324 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.695 -3.133 0.285 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.804 -1.679 -3.408 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.506 -4.502 -1.799 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.065 -3.756 -3.622 1.00 0.00 H new ATOM 130 N PHE A 8 -2.636 0.729 0.757 1.00 0.00 N ATOM 131 CA PHE A 8 -1.501 1.133 -0.054 1.00 0.00 C ATOM 132 C PHE A 8 -0.182 0.734 0.611 1.00 0.00 C ATOM 133 O PHE A 8 0.748 0.291 -0.062 1.00 0.00 O ATOM 134 CB PHE A 8 -1.556 2.658 -0.175 1.00 0.00 C ATOM 135 CG PHE A 8 -0.615 3.233 -1.235 1.00 0.00 C ATOM 136 CD1 PHE A 8 0.694 3.449 -0.936 1.00 0.00 C ATOM 137 CD2 PHE A 8 -1.088 3.530 -2.475 1.00 0.00 C ATOM 138 CE1 PHE A 8 1.568 3.983 -1.920 1.00 0.00 C ATOM 139 CE2 PHE A 8 -0.214 4.064 -3.458 1.00 0.00 C ATOM 140 CZ PHE A 8 1.096 4.279 -3.160 1.00 0.00 C ATOM 0 H PHE A 8 -3.114 1.494 1.233 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.549 0.646 -1.028 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.577 2.957 -0.410 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.310 3.098 0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 8 1.069 3.215 0.049 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.128 3.360 -2.712 1.00 0.00 H new ATOM 0 HE1 PHE A 8 2.608 4.154 -1.683 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -0.589 4.300 -4.443 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.761 4.685 -3.908 1.00 0.00 H new ATOM 150 N ARG A 9 -0.143 0.907 1.924 1.00 0.00 N ATOM 151 CA ARG A 9 1.047 0.569 2.688 1.00 0.00 C ATOM 152 C ARG A 9 1.041 -0.916 3.051 1.00 0.00 C ATOM 153 O ARG A 9 2.085 -1.487 3.363 1.00 0.00 O ATOM 154 CB ARG A 9 1.132 1.402 3.969 1.00 0.00 C ATOM 155 CG ARG A 9 2.350 2.326 3.942 1.00 0.00 C ATOM 156 CD ARG A 9 1.925 3.789 3.802 1.00 0.00 C ATOM 157 NE ARG A 9 2.035 4.216 2.389 1.00 0.00 N ATOM 158 CZ ARG A 9 2.004 5.493 1.985 1.00 0.00 C ATOM 159 NH1 ARG A 9 1.866 6.477 2.884 1.00 0.00 N ATOM 160 NH2 ARG A 9 2.111 5.786 0.682 1.00 0.00 N ATOM 0 H ARG A 9 -0.915 1.276 2.478 1.00 0.00 H new ATOM 0 HA ARG A 9 1.915 0.789 2.067 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.224 1.994 4.083 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.192 0.741 4.834 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.929 2.198 4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.001 2.052 3.112 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.899 3.913 4.149 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.553 4.420 4.431 1.00 0.00 H new ATOM 0 HE ARG A 9 2.141 3.492 1.678 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.785 6.254 3.876 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.842 7.449 2.576 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.216 5.037 -0.002 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.087 6.758 0.374 1.00 0.00 H new ATOM 174 N ASP A 10 -0.147 -1.501 3.000 1.00 0.00 N ATOM 175 CA ASP A 10 -0.303 -2.909 3.320 1.00 0.00 C ATOM 176 C ASP A 10 0.155 -3.753 2.129 1.00 0.00 C ATOM 177 O ASP A 10 0.399 -4.950 2.269 1.00 0.00 O ATOM 178 CB ASP A 10 -1.767 -3.250 3.605 1.00 0.00 C ATOM 179 CG ASP A 10 -2.033 -4.715 3.959 1.00 0.00 C ATOM 180 OD1 ASP A 10 -1.835 -5.058 5.145 1.00 0.00 O ATOM 181 OD2 ASP A 10 -2.426 -5.460 3.036 1.00 0.00 O ATOM 0 H ASP A 10 -1.011 -1.024 2.742 1.00 0.00 H new ATOM 0 HA ASP A 10 0.296 -3.121 4.205 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.117 -2.624 4.426 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.362 -2.990 2.730 1.00 0.00 H new ATOM 186 N PHE A 11 0.260 -3.094 0.984 1.00 0.00 N ATOM 187 CA PHE A 11 0.685 -3.768 -0.230 1.00 0.00 C ATOM 188 C PHE A 11 2.027 -3.221 -0.721 1.00 0.00 C ATOM 189 O PHE A 11 2.710 -3.863 -1.518 1.00 0.00 O ATOM 190 CB PHE A 11 -0.382 -3.494 -1.292 1.00 0.00 C ATOM 191 CG PHE A 11 0.114 -3.656 -2.730 1.00 0.00 C ATOM 192 CD1 PHE A 11 0.508 -4.877 -3.179 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.161 -2.579 -3.559 1.00 0.00 C ATOM 194 CE1 PHE A 11 0.968 -5.028 -4.514 1.00 0.00 C ATOM 195 CE2 PHE A 11 0.621 -2.730 -4.894 1.00 0.00 C ATOM 196 CZ PHE A 11 1.015 -3.952 -5.344 1.00 0.00 C ATOM 0 H PHE A 11 0.058 -2.100 0.872 1.00 0.00 H new ATOM 0 HA PHE A 11 0.805 -4.834 -0.039 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.222 -4.169 -1.130 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.758 -2.479 -1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.471 -5.732 -2.520 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.152 -1.609 -3.202 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.281 -5.998 -4.870 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.658 -1.875 -5.552 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.365 -4.067 -6.359 1.00 0.00 H new ATOM 206 N ILE A 12 2.367 -2.041 -0.222 1.00 0.00 N ATOM 207 CA ILE A 12 3.615 -1.400 -0.599 1.00 0.00 C ATOM 208 C ILE A 12 4.751 -1.964 0.257 1.00 0.00 C ATOM 209 O ILE A 12 5.836 -2.241 -0.251 1.00 0.00 O ATOM 210 CB ILE A 12 3.481 0.122 -0.519 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.712 0.668 -1.722 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.852 0.785 -0.365 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.651 0.926 -2.903 1.00 0.00 C ATOM 0 H ILE A 12 1.799 -1.512 0.440 1.00 0.00 H new ATOM 0 HA ILE A 12 3.859 -1.621 -1.638 1.00 0.00 H new ATOM 0 HB ILE A 12 2.902 0.368 0.371 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.939 -0.042 -2.016 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.207 1.594 -1.446 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.729 1.867 -0.310 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.329 0.428 0.548 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.476 0.534 -1.223 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.078 1.314 -3.745 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.409 1.654 -2.613 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.136 -0.006 -3.193 1.00 0.00 H new ATOM 225 N LEU A 13 4.462 -2.116 1.541 1.00 0.00 N ATOM 226 CA LEU A 13 5.446 -2.642 2.472 1.00 0.00 C ATOM 227 C LEU A 13 6.066 -3.914 1.890 1.00 0.00 C ATOM 228 O LEU A 13 7.198 -4.263 2.218 1.00 0.00 O ATOM 229 CB LEU A 13 4.822 -2.840 3.855 1.00 0.00 C ATOM 230 CG LEU A 13 4.120 -4.179 4.089 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.732 -4.345 5.559 1.00 0.00 C ATOM 232 CD2 LEU A 13 2.915 -4.335 3.157 1.00 0.00 C ATOM 0 H LEU A 13 3.561 -1.884 1.959 1.00 0.00 H new ATOM 0 HA LEU A 13 6.257 -1.927 2.612 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.605 -2.727 4.605 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.101 -2.040 4.024 1.00 0.00 H new ATOM 0 HG LEU A 13 4.820 -4.979 3.849 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.235 -5.305 5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.628 -4.308 6.178 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.056 -3.541 5.850 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.433 -5.295 3.343 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.204 -3.530 3.343 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.249 -4.291 2.120 1.00 0.00 H new