USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 9 THR OG1 : rot 180:sc= -0.628 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -170:sc= -1.26 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.745 6.304 -3.921 1.00 0.00 N ATOM 77 CA CYS A 7 3.120 4.957 -4.063 1.00 0.00 C ATOM 78 C CYS A 7 2.129 4.955 -5.231 1.00 0.00 C ATOM 79 O CYS A 7 2.081 5.878 -6.018 1.00 0.00 O ATOM 80 CB CYS A 7 2.391 4.719 -2.742 1.00 0.00 C ATOM 81 SG CYS A 7 3.596 4.616 -1.395 1.00 0.00 S ATOM 0 HA CYS A 7 3.855 4.179 -4.269 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.687 5.529 -2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.811 3.798 -2.796 1.00 0.00 H new ATOM 86 N ALA A 8 1.336 3.924 -5.349 1.00 0.00 N ATOM 87 CA ALA A 8 0.349 3.869 -6.466 1.00 0.00 C ATOM 88 C ALA A 8 -1.006 4.419 -6.005 1.00 0.00 C ATOM 89 O ALA A 8 -1.129 4.963 -4.927 1.00 0.00 O ATOM 90 CB ALA A 8 0.237 2.390 -6.832 1.00 0.00 C ATOM 0 H ALA A 8 1.329 3.119 -4.722 1.00 0.00 H new ATOM 0 HA ALA A 8 0.660 4.472 -7.319 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.474 2.270 -7.650 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.213 2.017 -7.142 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.108 1.826 -5.966 1.00 0.00 H new ATOM 96 N THR A 9 -2.018 4.283 -6.820 1.00 0.00 N ATOM 97 CA THR A 9 -3.369 4.801 -6.441 1.00 0.00 C ATOM 98 C THR A 9 -3.665 4.536 -4.958 1.00 0.00 C ATOM 99 O THR A 9 -3.264 5.290 -4.094 1.00 0.00 O ATOM 100 CB THR A 9 -4.358 4.045 -7.340 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.647 4.070 -6.744 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.904 2.592 -7.514 1.00 0.00 C ATOM 0 H THR A 9 -1.969 3.835 -7.735 1.00 0.00 H new ATOM 0 HA THR A 9 -3.440 5.880 -6.577 1.00 0.00 H new ATOM 0 HB THR A 9 -4.394 4.526 -8.318 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.281 3.590 -7.316 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.612 2.064 -8.153 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.916 2.572 -7.973 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.861 2.105 -6.540 1.00 0.00 H new ATOM 110 N GLY A 10 -4.373 3.481 -4.652 1.00 0.00 N ATOM 111 CA GLY A 10 -4.695 3.190 -3.225 1.00 0.00 C ATOM 112 C GLY A 10 -3.619 2.280 -2.628 1.00 0.00 C ATOM 113 O GLY A 10 -3.910 1.225 -2.106 1.00 0.00 O ATOM 0 H GLY A 10 -4.741 2.810 -5.327 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.754 4.119 -2.659 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.671 2.711 -3.153 1.00 0.00 H new ATOM 117 N PHE A 11 -2.381 2.686 -2.700 1.00 0.00 N ATOM 118 CA PHE A 11 -1.280 1.877 -2.155 1.00 0.00 C ATOM 119 C PHE A 11 -0.913 2.403 -0.762 1.00 0.00 C ATOM 120 O PHE A 11 -0.493 3.533 -0.610 1.00 0.00 O ATOM 121 CB PHE A 11 -0.156 2.159 -3.138 1.00 0.00 C ATOM 122 CG PHE A 11 0.036 1.015 -4.117 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.013 0.619 -4.959 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.279 0.378 -4.217 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.814 -0.407 -5.892 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.473 -0.653 -5.143 1.00 0.00 C ATOM 127 CZ PHE A 11 0.427 -1.043 -5.983 1.00 0.00 C ATOM 0 H PHE A 11 -2.091 3.566 -3.126 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.507 0.816 -2.048 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.375 3.075 -3.687 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.771 2.329 -2.591 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.975 1.105 -4.888 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.092 0.684 -3.576 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.622 -0.707 -6.543 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.431 -1.147 -5.208 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.577 -1.835 -6.702 1.00 0.00 H new ATOM 137 N MET A 12 -1.072 1.604 0.255 1.00 0.00 N ATOM 138 CA MET A 12 -0.736 2.075 1.629 1.00 0.00 C ATOM 139 C MET A 12 0.650 1.570 2.034 1.00 0.00 C ATOM 140 O MET A 12 0.920 0.385 2.021 1.00 0.00 O ATOM 141 CB MET A 12 -1.812 1.470 2.530 1.00 0.00 C ATOM 142 CG MET A 12 -2.251 2.506 3.566 1.00 0.00 C ATOM 143 SD MET A 12 -3.008 3.918 2.725 1.00 0.00 S ATOM 144 CE MET A 12 -3.310 4.925 4.198 1.00 0.00 C ATOM 0 H MET A 12 -1.419 0.647 0.196 1.00 0.00 H new ATOM 0 HA MET A 12 -0.712 3.162 1.699 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.666 1.153 1.932 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.426 0.581 3.030 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.961 2.061 4.263 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.393 2.836 4.152 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.782 5.863 3.907 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.967 4.385 4.880 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.363 5.135 4.696 1.00 0.00 H new ATOM 154 N ARG A 13 1.530 2.463 2.389 1.00 0.00 N ATOM 155 CA ARG A 13 2.902 2.043 2.790 1.00 0.00 C ATOM 156 C ARG A 13 2.838 0.851 3.747 1.00 0.00 C ATOM 157 O ARG A 13 2.141 0.875 4.742 1.00 0.00 O ATOM 158 CB ARG A 13 3.500 3.264 3.490 1.00 0.00 C ATOM 159 CG ARG A 13 4.764 3.703 2.753 1.00 0.00 C ATOM 160 CD ARG A 13 4.367 4.443 1.476 1.00 0.00 C ATOM 161 NE ARG A 13 4.555 5.884 1.795 1.00 0.00 N ATOM 162 CZ ARG A 13 3.522 6.679 1.856 1.00 0.00 C ATOM 163 NH1 ARG A 13 3.082 7.263 0.775 1.00 0.00 N ATOM 164 NH2 ARG A 13 2.928 6.887 2.998 1.00 0.00 N ATOM 0 H ARG A 13 1.358 3.468 2.419 1.00 0.00 H new ATOM 0 HA ARG A 13 3.502 1.727 1.936 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.775 4.078 3.508 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.735 3.024 4.527 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.366 4.350 3.391 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.378 2.836 2.510 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.990 4.140 0.634 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.334 4.231 1.201 1.00 0.00 H new ATOM 0 HE ARG A 13 5.491 6.251 1.966 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.546 7.098 -0.118 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.274 7.884 0.824 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.271 6.429 3.842 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.120 7.508 3.047 1.00 0.00 H new ATOM 178 N THR A 14 3.567 -0.192 3.456 1.00 0.00 N ATOM 179 CA THR A 14 3.557 -1.386 4.348 1.00 0.00 C ATOM 180 C THR A 14 4.660 -1.258 5.401 1.00 0.00 C ATOM 181 O THR A 14 5.705 -0.689 5.149 1.00 0.00 O ATOM 182 CB THR A 14 3.829 -2.579 3.428 1.00 0.00 C ATOM 183 OG1 THR A 14 4.262 -2.112 2.157 1.00 0.00 O ATOM 184 CG2 THR A 14 2.550 -3.400 3.262 1.00 0.00 C ATOM 0 H THR A 14 4.170 -0.269 2.637 1.00 0.00 H new ATOM 0 HA THR A 14 2.613 -1.496 4.881 1.00 0.00 H new ATOM 0 HB THR A 14 4.606 -3.204 3.868 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.284 -2.860 1.524 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.745 -4.249 2.607 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.221 -3.762 4.236 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.771 -2.776 2.825 1.00 0.00 H new ATOM 192 N ALA A 15 4.433 -1.778 6.576 1.00 0.00 N ATOM 193 CA ALA A 15 5.463 -1.687 7.653 1.00 0.00 C ATOM 194 C ALA A 15 6.856 -1.978 7.092 1.00 0.00 C ATOM 195 O ALA A 15 7.850 -1.483 7.587 1.00 0.00 O ATOM 196 CB ALA A 15 5.063 -2.754 8.670 1.00 0.00 C ATOM 0 H ALA A 15 3.576 -2.264 6.839 1.00 0.00 H new ATOM 0 HA ALA A 15 5.506 -0.692 8.095 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.773 -2.752 9.497 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.064 -2.539 9.049 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.067 -3.733 8.191 1.00 0.00 H new ATOM 202 N ASP A 16 6.940 -2.777 6.066 1.00 0.00 N ATOM 203 CA ASP A 16 8.273 -3.099 5.480 1.00 0.00 C ATOM 204 C ASP A 16 8.852 -1.867 4.780 1.00 0.00 C ATOM 205 O ASP A 16 10.018 -1.822 4.444 1.00 0.00 O ATOM 206 CB ASP A 16 8.004 -4.214 4.470 1.00 0.00 C ATOM 207 CG ASP A 16 8.588 -5.528 4.992 1.00 0.00 C ATOM 208 OD1 ASP A 16 9.743 -5.797 4.704 1.00 0.00 O ATOM 209 OD2 ASP A 16 7.871 -6.243 5.672 1.00 0.00 O ATOM 0 H ASP A 16 6.145 -3.221 5.607 1.00 0.00 H new ATOM 0 HA ASP A 16 8.995 -3.403 6.237 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.932 -4.320 4.307 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.450 -3.963 3.508 1.00 0.00 H new ATOM 214 N GLY A 17 8.042 -0.868 4.559 1.00 0.00 N ATOM 215 CA GLY A 17 8.540 0.363 3.882 1.00 0.00 C ATOM 216 C GLY A 17 8.252 0.269 2.385 1.00 0.00 C ATOM 217 O GLY A 17 9.076 0.617 1.562 1.00 0.00 O ATOM 0 H GLY A 17 7.056 -0.851 4.818 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.055 1.244 4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.611 0.477 4.051 1.00 0.00 H new ATOM 221 N ARG A 18 7.092 -0.204 2.020 1.00 0.00 N ATOM 222 CA ARG A 18 6.764 -0.323 0.569 1.00 0.00 C ATOM 223 C ARG A 18 5.315 0.097 0.305 1.00 0.00 C ATOM 224 O ARG A 18 4.493 0.119 1.196 1.00 0.00 O ATOM 225 CB ARG A 18 6.959 -1.803 0.245 1.00 0.00 C ATOM 226 CG ARG A 18 8.403 -2.202 0.554 1.00 0.00 C ATOM 227 CD ARG A 18 8.765 -3.460 -0.239 1.00 0.00 C ATOM 228 NE ARG A 18 10.192 -3.276 -0.623 1.00 0.00 N ATOM 229 CZ ARG A 18 11.083 -4.157 -0.260 1.00 0.00 C ATOM 230 NH1 ARG A 18 10.802 -5.430 -0.314 1.00 0.00 N ATOM 231 NH2 ARG A 18 12.256 -3.766 0.159 1.00 0.00 N ATOM 0 H ARG A 18 6.360 -0.512 2.659 1.00 0.00 H new ATOM 0 HA ARG A 18 7.391 0.321 -0.047 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.269 -2.409 0.831 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.735 -1.990 -0.805 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.080 -1.388 0.294 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.520 -2.386 1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.631 -4.358 0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.130 -3.568 -1.119 1.00 0.00 H new ATOM 0 HE ARG A 18 10.473 -2.462 -1.169 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.885 -5.737 -0.640 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.499 -6.119 -0.030 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.476 -2.771 0.203 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.952 -4.455 0.443 1.00 0.00 H new ATOM 245 N CYS A 19 4.998 0.430 -0.917 1.00 0.00 N ATOM 246 CA CYS A 19 3.611 0.850 -1.250 1.00 0.00 C ATOM 247 C CYS A 19 2.771 -0.372 -1.631 1.00 0.00 C ATOM 248 O CYS A 19 3.078 -1.080 -2.569 1.00 0.00 O ATOM 249 CB CYS A 19 3.794 1.780 -2.444 1.00 0.00 C ATOM 250 SG CYS A 19 4.870 3.158 -1.974 1.00 0.00 S ATOM 0 H CYS A 19 5.647 0.428 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 19 3.094 1.333 -0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.229 1.234 -3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.827 2.157 -2.777 1.00 0.00 H new ATOM 255 N LYS A 20 1.713 -0.628 -0.909 1.00 0.00 N ATOM 256 CA LYS A 20 0.856 -1.807 -1.229 1.00 0.00 C ATOM 257 C LYS A 20 -0.604 -1.373 -1.388 1.00 0.00 C ATOM 258 O LYS A 20 -1.139 -0.681 -0.550 1.00 0.00 O ATOM 259 CB LYS A 20 1.012 -2.741 -0.027 1.00 0.00 C ATOM 260 CG LYS A 20 0.043 -3.917 -0.160 1.00 0.00 C ATOM 261 CD LYS A 20 0.474 -5.040 0.785 1.00 0.00 C ATOM 262 CE LYS A 20 -0.262 -6.330 0.416 1.00 0.00 C ATOM 263 NZ LYS A 20 0.430 -7.403 1.184 1.00 0.00 N ATOM 0 H LYS A 20 1.405 -0.072 -0.111 1.00 0.00 H new ATOM 0 HA LYS A 20 1.145 -2.290 -2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.037 -3.107 0.031 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.815 -2.197 0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.971 -3.596 0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.030 -4.277 -1.189 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.551 -5.192 0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.254 -4.766 1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.317 -6.272 0.682 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.214 -6.519 -0.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.019 -8.319 0.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.431 -7.439 0.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.362 -7.201 2.202 1.00 0.00 H new ATOM 277 N PRO A 21 -1.206 -1.801 -2.464 1.00 0.00 N ATOM 278 CA PRO A 21 -2.616 -1.448 -2.735 1.00 0.00 C ATOM 279 C PRO A 21 -3.572 -2.194 -1.810 1.00 0.00 C ATOM 280 O PRO A 21 -3.405 -3.361 -1.517 1.00 0.00 O ATOM 281 CB PRO A 21 -2.818 -1.819 -4.198 1.00 0.00 C ATOM 282 CG PRO A 21 -1.751 -2.820 -4.513 1.00 0.00 C ATOM 283 CD PRO A 21 -0.636 -2.652 -3.509 1.00 0.00 C ATOM 0 HA PRO A 21 -2.826 -0.395 -2.550 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.810 -2.240 -4.362 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.734 -0.942 -4.840 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.154 -3.832 -4.468 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.376 -2.671 -5.526 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.316 -3.613 -3.107 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.240 -2.189 -3.963 1.00 0.00 H new ATOM 291 N THR A 22 -4.565 -1.498 -1.335 1.00 0.00 N ATOM 292 CA THR A 22 -5.552 -2.108 -0.403 1.00 0.00 C ATOM 293 C THR A 22 -6.535 -3.001 -1.167 1.00 0.00 C ATOM 294 O THR A 22 -7.382 -3.646 -0.582 1.00 0.00 O ATOM 295 CB THR A 22 -6.279 -0.912 0.221 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.245 -0.420 -0.698 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.273 0.201 0.543 1.00 0.00 C ATOM 0 H THR A 22 -4.737 -0.517 -1.556 1.00 0.00 H new ATOM 0 HA THR A 22 -5.079 -2.742 0.347 1.00 0.00 H new ATOM 0 HB THR A 22 -6.770 -1.229 1.141 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.714 0.344 -0.302 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.797 1.048 0.986 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.529 -0.173 1.246 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.778 0.520 -0.374 1.00 0.00 H new