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 25:sc= 0.49 USER MOD Single : A 6 LYS NZ :NH3+ -123:sc= 0.708 (180deg=-2.27!) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.840 4.413 1.834 1.00 0.00 N ATOM 78 CA SER A 5 -2.814 4.460 2.861 1.00 0.00 C ATOM 79 C SER A 5 -2.706 3.100 3.554 1.00 0.00 C ATOM 80 O SER A 5 -1.643 2.482 3.553 1.00 0.00 O ATOM 81 CB SER A 5 -3.110 5.556 3.886 1.00 0.00 C ATOM 82 OG SER A 5 -3.844 6.637 3.317 1.00 0.00 O ATOM 0 HA SER A 5 -1.863 4.695 2.384 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.675 5.132 4.717 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.172 5.931 4.296 1.00 0.00 H new ATOM 0 HG SER A 5 -4.341 6.319 2.534 1.00 0.00 H new ATOM 88 N LYS A 6 -3.821 2.675 4.131 1.00 0.00 N ATOM 89 CA LYS A 6 -3.864 1.401 4.827 1.00 0.00 C ATOM 90 C LYS A 6 -3.700 0.266 3.814 1.00 0.00 C ATOM 91 O LYS A 6 -2.941 -0.674 4.047 1.00 0.00 O ATOM 92 CB LYS A 6 -5.137 1.294 5.670 1.00 0.00 C ATOM 93 CG LYS A 6 -4.842 0.663 7.032 1.00 0.00 C ATOM 94 CD LYS A 6 -4.172 -0.703 6.870 1.00 0.00 C ATOM 95 CE LYS A 6 -5.149 -1.728 6.289 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.885 -3.072 6.851 1.00 0.00 N ATOM 0 H LYS A 6 -4.701 3.191 4.130 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.035 1.323 5.531 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.569 2.285 5.810 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.878 0.695 5.141 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.195 1.323 7.610 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.769 0.553 7.594 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.304 -0.611 6.217 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.808 -1.050 7.837 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.173 -1.429 6.511 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.053 -1.756 5.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.697 -3.741 6.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.058 -3.029 7.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.714 -3.392 7.391 1.00 0.00 H new ATOM 110 N PHE A 7 -4.424 0.390 2.712 1.00 0.00 N ATOM 111 CA PHE A 7 -4.369 -0.613 1.663 1.00 0.00 C ATOM 112 C PHE A 7 -3.126 -0.425 0.790 1.00 0.00 C ATOM 113 O PHE A 7 -2.639 -1.379 0.183 1.00 0.00 O ATOM 114 CB PHE A 7 -5.617 -0.427 0.798 1.00 0.00 C ATOM 115 CG PHE A 7 -5.586 -1.209 -0.517 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.734 -0.836 -1.509 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.410 -2.276 -0.693 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.705 -1.561 -2.729 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.381 -3.001 -1.913 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.530 -2.629 -2.906 1.00 0.00 C ATOM 0 H PHE A 7 -5.053 1.171 2.523 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.325 -1.609 2.104 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.492 -0.734 1.371 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.737 0.633 0.575 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.080 0.012 -1.369 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.086 -2.572 0.095 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.028 -1.265 -3.517 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.035 -3.849 -2.053 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.509 -3.180 -3.834 1.00 0.00 H new ATOM 130 N PHE A 8 -2.648 0.810 0.755 1.00 0.00 N ATOM 131 CA PHE A 8 -1.471 1.135 -0.034 1.00 0.00 C ATOM 132 C PHE A 8 -0.203 0.583 0.622 1.00 0.00 C ATOM 133 O PHE A 8 0.610 -0.062 -0.038 1.00 0.00 O ATOM 134 CB PHE A 8 -1.379 2.661 -0.092 1.00 0.00 C ATOM 135 CG PHE A 8 -0.401 3.186 -1.144 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.773 3.239 -2.452 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.840 3.599 -0.773 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.135 3.726 -3.428 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.748 4.086 -1.751 1.00 0.00 C ATOM 140 CZ PHE A 8 1.376 4.140 -3.057 1.00 0.00 C ATOM 0 H PHE A 8 -3.054 1.598 1.260 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.555 0.695 -1.028 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.370 3.067 -0.297 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.078 3.034 0.887 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.759 2.911 -2.747 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.135 3.557 0.265 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.160 3.768 -4.466 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.734 4.413 -1.457 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.066 4.512 -3.800 1.00 0.00 H new ATOM 150 N ARG A 9 -0.074 0.858 1.911 1.00 0.00 N ATOM 151 CA ARG A 9 1.081 0.398 2.663 1.00 0.00 C ATOM 152 C ARG A 9 0.930 -1.084 3.013 1.00 0.00 C ATOM 153 O ARG A 9 1.914 -1.758 3.313 1.00 0.00 O ATOM 154 CB ARG A 9 1.258 1.204 3.950 1.00 0.00 C ATOM 155 CG ARG A 9 2.497 2.097 3.873 1.00 0.00 C ATOM 156 CD ARG A 9 2.363 3.303 4.805 1.00 0.00 C ATOM 157 NE ARG A 9 1.702 4.421 4.095 1.00 0.00 N ATOM 158 CZ ARG A 9 1.820 5.708 4.447 1.00 0.00 C ATOM 159 NH1 ARG A 9 2.574 6.049 5.500 1.00 0.00 N ATOM 160 NH2 ARG A 9 1.183 6.655 3.745 1.00 0.00 N ATOM 0 H ARG A 9 -0.751 1.394 2.454 1.00 0.00 H new ATOM 0 HA ARG A 9 1.962 0.539 2.037 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.374 1.817 4.123 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.347 0.526 4.799 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.382 1.521 4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.640 2.439 2.848 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.784 3.029 5.687 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.348 3.614 5.154 1.00 0.00 H new ATOM 0 HE ARG A 9 1.120 4.197 3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.059 5.328 6.035 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.663 7.029 5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.609 6.396 2.943 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.272 7.635 4.013 1.00 0.00 H new ATOM 174 N ASP A 10 -0.310 -1.548 2.964 1.00 0.00 N ATOM 175 CA ASP A 10 -0.603 -2.937 3.273 1.00 0.00 C ATOM 176 C ASP A 10 0.047 -3.837 2.220 1.00 0.00 C ATOM 177 O ASP A 10 0.183 -5.041 2.427 1.00 0.00 O ATOM 178 CB ASP A 10 -2.111 -3.200 3.253 1.00 0.00 C ATOM 179 CG ASP A 10 -2.783 -3.202 4.627 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.261 -2.496 5.517 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.806 -3.910 4.757 1.00 0.00 O ATOM 0 H ASP A 10 -1.124 -0.986 2.715 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.213 -3.151 4.268 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.589 -2.442 2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.291 -4.163 2.775 1.00 0.00 H new ATOM 186 N PHE A 11 0.432 -3.217 1.114 1.00 0.00 N ATOM 187 CA PHE A 11 1.065 -3.946 0.028 1.00 0.00 C ATOM 188 C PHE A 11 2.389 -3.294 -0.373 1.00 0.00 C ATOM 189 O PHE A 11 3.387 -3.982 -0.581 1.00 0.00 O ATOM 190 CB PHE A 11 0.104 -3.899 -1.162 1.00 0.00 C ATOM 191 CG PHE A 11 0.782 -4.117 -2.516 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.105 -5.374 -2.921 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.061 -3.052 -3.316 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.733 -5.577 -4.178 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.690 -3.254 -4.573 1.00 0.00 C ATOM 196 CZ PHE A 11 2.012 -4.512 -4.978 1.00 0.00 C ATOM 0 H PHE A 11 0.318 -2.217 0.947 1.00 0.00 H new ATOM 0 HA PHE A 11 1.276 -4.969 0.340 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.665 -4.659 -1.025 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.401 -2.933 -1.171 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.884 -6.219 -2.286 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.804 -2.053 -2.995 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.989 -6.576 -4.499 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.913 -2.409 -5.207 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.489 -4.666 -5.935 1.00 0.00 H new ATOM 206 N ILE A 12 2.355 -1.973 -0.469 1.00 0.00 N ATOM 207 CA ILE A 12 3.540 -1.220 -0.842 1.00 0.00 C ATOM 208 C ILE A 12 4.722 -1.682 0.011 1.00 0.00 C ATOM 209 O ILE A 12 5.839 -1.815 -0.489 1.00 0.00 O ATOM 210 CB ILE A 12 3.269 0.284 -0.754 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.373 0.748 -1.904 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.577 1.075 -0.691 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.207 1.122 -3.132 1.00 0.00 C ATOM 0 H ILE A 12 1.526 -1.405 -0.295 1.00 0.00 H new ATOM 0 HA ILE A 12 3.802 -1.413 -1.882 1.00 0.00 H new ATOM 0 HB ILE A 12 2.730 0.480 0.173 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.670 -0.043 -2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.782 1.607 -1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.355 2.140 -0.629 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.144 0.771 0.189 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.165 0.878 -1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.546 1.448 -3.935 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.892 1.930 -2.874 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.778 0.254 -3.462 1.00 0.00 H new ATOM 225 N LEU A 13 4.438 -1.914 1.284 1.00 0.00 N ATOM 226 CA LEU A 13 5.464 -2.359 2.211 1.00 0.00 C ATOM 227 C LEU A 13 6.230 -3.530 1.593 1.00 0.00 C ATOM 228 O LEU A 13 7.403 -3.739 1.899 1.00 0.00 O ATOM 229 CB LEU A 13 4.851 -2.677 3.577 1.00 0.00 C ATOM 230 CG LEU A 13 4.287 -4.090 3.746 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.942 -4.370 5.210 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.089 -4.315 2.821 1.00 0.00 C ATOM 0 H LEU A 13 3.511 -1.802 1.695 1.00 0.00 H new ATOM 0 HA LEU A 13 6.187 -1.563 2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.612 -2.517 4.341 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.051 -1.962 3.769 1.00 0.00 H new ATOM 0 HG LEU A 13 5.057 -4.804 3.455 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.543 -5.380 5.303 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.841 -4.277 5.820 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.196 -3.653 5.552 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.707 -5.326 2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.306 -3.595 3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.400 -4.184 1.785 1.00 0.00 H new