USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 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+ -162:sc= 0 (180deg=-0.0969) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -4.155 4.434 1.652 1.00 0.00 N ATOM 78 CA SER A 5 -3.110 4.625 2.643 1.00 0.00 C ATOM 79 C SER A 5 -2.890 3.330 3.427 1.00 0.00 C ATOM 80 O SER A 5 -1.772 2.817 3.484 1.00 0.00 O ATOM 81 CB SER A 5 -3.458 5.769 3.597 1.00 0.00 C ATOM 82 OG SER A 5 -3.067 5.485 4.938 1.00 0.00 O ATOM 0 HA SER A 5 -2.189 4.889 2.122 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.966 6.682 3.262 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.532 5.954 3.564 1.00 0.00 H new ATOM 0 HG SER A 5 -3.305 6.240 5.515 1.00 0.00 H new ATOM 88 N LYS A 6 -3.972 2.839 4.012 1.00 0.00 N ATOM 89 CA LYS A 6 -3.911 1.612 4.790 1.00 0.00 C ATOM 90 C LYS A 6 -3.701 0.425 3.847 1.00 0.00 C ATOM 91 O LYS A 6 -2.874 -0.446 4.116 1.00 0.00 O ATOM 92 CB LYS A 6 -5.149 1.479 5.679 1.00 0.00 C ATOM 93 CG LYS A 6 -5.434 0.012 6.006 1.00 0.00 C ATOM 94 CD LYS A 6 -4.243 -0.633 6.718 1.00 0.00 C ATOM 95 CE LYS A 6 -4.710 -1.513 7.879 1.00 0.00 C ATOM 96 NZ LYS A 6 -5.204 -0.678 8.997 1.00 0.00 N ATOM 0 H LYS A 6 -4.896 3.268 3.963 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.059 1.634 5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.000 2.039 6.602 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.011 1.917 5.176 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.320 -0.058 6.636 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.652 -0.533 5.088 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.672 -1.233 6.009 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.574 0.143 7.091 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.501 -2.182 7.540 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.887 -2.140 8.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.228 -1.244 9.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.569 0.135 9.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.162 -0.337 8.779 1.00 0.00 H new ATOM 110 N PHE A 7 -4.462 0.429 2.763 1.00 0.00 N ATOM 111 CA PHE A 7 -4.370 -0.636 1.780 1.00 0.00 C ATOM 112 C PHE A 7 -3.129 -0.464 0.901 1.00 0.00 C ATOM 113 O PHE A 7 -2.628 -1.433 0.332 1.00 0.00 O ATOM 114 CB PHE A 7 -5.619 -0.544 0.902 1.00 0.00 C ATOM 115 CG PHE A 7 -5.551 -1.393 -0.369 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.709 -1.042 -1.377 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.332 -2.500 -0.490 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.644 -1.830 -2.556 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.268 -3.288 -1.670 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.426 -2.937 -2.678 1.00 0.00 C ATOM 0 H PHE A 7 -5.146 1.154 2.544 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.296 -1.601 2.282 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.485 -0.853 1.487 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.778 0.498 0.623 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.089 -0.163 -1.281 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.000 -2.780 0.311 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.974 -1.551 -3.356 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.889 -4.167 -1.767 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.378 -3.536 -3.575 1.00 0.00 H new ATOM 130 N PHE A 8 -2.670 0.774 0.817 1.00 0.00 N ATOM 131 CA PHE A 8 -1.497 1.086 0.017 1.00 0.00 C ATOM 132 C PHE A 8 -0.228 0.523 0.660 1.00 0.00 C ATOM 133 O PHE A 8 0.571 -0.133 -0.005 1.00 0.00 O ATOM 134 CB PHE A 8 -1.389 2.611 -0.046 1.00 0.00 C ATOM 135 CG PHE A 8 -0.420 3.123 -1.113 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.785 3.118 -2.422 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.807 3.584 -0.750 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.115 3.594 -3.412 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.708 4.060 -1.740 1.00 0.00 C ATOM 140 CZ PHE A 8 1.342 4.055 -3.050 1.00 0.00 C ATOM 0 H PHE A 8 -3.089 1.575 1.290 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.596 0.644 -0.975 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.378 3.027 -0.238 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.070 2.983 0.928 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.760 2.752 -2.709 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.096 3.588 0.291 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.175 3.590 -4.452 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.683 4.426 -1.453 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.026 4.417 -3.803 1.00 0.00 H new ATOM 150 N ARG A 9 -0.084 0.799 1.948 1.00 0.00 N ATOM 151 CA ARG A 9 1.073 0.329 2.690 1.00 0.00 C ATOM 152 C ARG A 9 0.934 -1.164 2.999 1.00 0.00 C ATOM 153 O ARG A 9 1.923 -1.837 3.284 1.00 0.00 O ATOM 154 CB ARG A 9 1.240 1.101 4.000 1.00 0.00 C ATOM 155 CG ARG A 9 2.552 1.888 4.008 1.00 0.00 C ATOM 156 CD ARG A 9 2.338 3.307 4.537 1.00 0.00 C ATOM 157 NE ARG A 9 1.630 4.122 3.523 1.00 0.00 N ATOM 158 CZ ARG A 9 1.643 5.462 3.495 1.00 0.00 C ATOM 159 NH1 ARG A 9 2.326 6.146 4.424 1.00 0.00 N ATOM 160 NH2 ARG A 9 0.971 6.118 2.539 1.00 0.00 N ATOM 0 H ARG A 9 -0.750 1.343 2.497 1.00 0.00 H new ATOM 0 HA ARG A 9 1.954 0.495 2.070 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.401 1.784 4.133 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.223 0.407 4.840 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.286 1.372 4.627 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.961 1.930 2.998 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.760 3.277 5.460 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.298 3.763 4.777 1.00 0.00 H new ATOM 0 HE ARG A 9 1.100 3.633 2.801 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.836 5.647 5.153 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.336 7.166 4.402 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.450 5.598 1.833 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.980 7.138 2.517 1.00 0.00 H new ATOM 174 N ASP A 10 -0.302 -1.636 2.935 1.00 0.00 N ATOM 175 CA ASP A 10 -0.583 -3.036 3.205 1.00 0.00 C ATOM 176 C ASP A 10 0.084 -3.902 2.135 1.00 0.00 C ATOM 177 O ASP A 10 0.229 -5.110 2.311 1.00 0.00 O ATOM 178 CB ASP A 10 -2.087 -3.313 3.168 1.00 0.00 C ATOM 179 CG ASP A 10 -2.640 -4.049 4.390 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.127 -3.776 5.497 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.563 -4.867 4.190 1.00 0.00 O ATOM 0 H ASP A 10 -1.120 -1.074 2.700 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.197 -3.272 4.197 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.613 -2.364 3.065 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.311 -3.900 2.277 1.00 0.00 H new ATOM 186 N PHE A 11 0.470 -3.250 1.049 1.00 0.00 N ATOM 187 CA PHE A 11 1.119 -3.945 -0.051 1.00 0.00 C ATOM 188 C PHE A 11 2.441 -3.270 -0.422 1.00 0.00 C ATOM 189 O PHE A 11 3.446 -3.946 -0.641 1.00 0.00 O ATOM 190 CB PHE A 11 0.169 -3.873 -1.248 1.00 0.00 C ATOM 191 CG PHE A 11 0.853 -4.089 -2.599 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.436 -3.041 -3.241 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.878 -5.328 -3.158 1.00 0.00 C ATOM 194 CE1 PHE A 11 2.072 -3.242 -4.496 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.512 -5.529 -4.413 1.00 0.00 C ATOM 196 CZ PHE A 11 2.096 -4.481 -5.055 1.00 0.00 C ATOM 0 H PHE A 11 0.346 -2.248 0.906 1.00 0.00 H new ATOM 0 HA PHE A 11 1.336 -4.974 0.235 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.613 -4.623 -1.124 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.321 -2.899 -1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.416 -2.057 -2.797 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.416 -6.160 -2.648 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.536 -2.411 -5.006 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.531 -6.513 -4.857 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.579 -4.634 -6.009 1.00 0.00 H new ATOM 206 N ILE A 12 2.397 -1.948 -0.483 1.00 0.00 N ATOM 207 CA ILE A 12 3.579 -1.175 -0.825 1.00 0.00 C ATOM 208 C ILE A 12 4.758 -1.651 0.026 1.00 0.00 C ATOM 209 O ILE A 12 5.879 -1.763 -0.467 1.00 0.00 O ATOM 210 CB ILE A 12 3.295 0.323 -0.698 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.505 0.835 -1.905 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.589 1.110 -0.485 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.444 1.258 -3.036 1.00 0.00 C ATOM 0 H ILE A 12 1.561 -1.392 -0.301 1.00 0.00 H new ATOM 0 HA ILE A 12 3.851 -1.337 -1.868 1.00 0.00 H new ATOM 0 HB ILE A 12 2.674 0.480 0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.831 0.056 -2.260 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.886 1.681 -1.606 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.359 2.172 -0.398 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.077 0.768 0.428 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.255 0.951 -1.333 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.857 1.618 -3.881 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.101 2.054 -2.685 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.045 0.404 -3.349 1.00 0.00 H new ATOM 225 N LEU A 13 4.464 -1.919 1.291 1.00 0.00 N ATOM 226 CA LEU A 13 5.486 -2.380 2.215 1.00 0.00 C ATOM 227 C LEU A 13 6.266 -3.529 1.573 1.00 0.00 C ATOM 228 O LEU A 13 7.438 -3.739 1.885 1.00 0.00 O ATOM 229 CB LEU A 13 4.864 -2.738 3.566 1.00 0.00 C ATOM 230 CG LEU A 13 4.310 -4.158 3.695 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.955 -4.479 5.147 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.123 -4.371 2.753 1.00 0.00 C ATOM 0 H LEU A 13 3.533 -1.825 1.697 1.00 0.00 H new ATOM 0 HA LEU A 13 6.202 -1.584 2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.617 -2.592 4.340 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.057 -2.035 3.769 1.00 0.00 H new ATOM 0 HG LEU A 13 5.090 -4.857 3.393 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.564 -5.494 5.210 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.848 -4.395 5.767 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.200 -3.777 5.501 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.748 -5.388 2.864 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.331 -3.663 2.999 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.443 -4.213 1.723 1.00 0.00 H new