USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=4 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= -0.499 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 150:sc= -1.4! USER MOD Single : A 20 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.06) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.620 6.294 -3.746 1.00 0.00 N ATOM 77 CA CYS A 7 2.940 4.972 -3.867 1.00 0.00 C ATOM 78 C CYS A 7 1.969 4.979 -5.052 1.00 0.00 C ATOM 79 O CYS A 7 1.789 5.982 -5.713 1.00 0.00 O ATOM 80 CB CYS A 7 2.178 4.799 -2.553 1.00 0.00 C ATOM 81 SG CYS A 7 3.350 4.576 -1.190 1.00 0.00 S ATOM 0 HA CYS A 7 3.646 4.160 -4.041 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.552 5.672 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.513 3.938 -2.618 1.00 0.00 H new ATOM 86 N ALA A 8 1.342 3.866 -5.324 1.00 0.00 N ATOM 87 CA ALA A 8 0.382 3.810 -6.465 1.00 0.00 C ATOM 88 C ALA A 8 -0.983 4.359 -6.040 1.00 0.00 C ATOM 89 O ALA A 8 -1.128 4.933 -4.979 1.00 0.00 O ATOM 90 CB ALA A 8 0.279 2.329 -6.828 1.00 0.00 C ATOM 0 H ALA A 8 1.453 2.994 -4.806 1.00 0.00 H new ATOM 0 HA ALA A 8 0.714 4.412 -7.311 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.412 2.206 -7.662 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.262 1.955 -7.113 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.087 1.768 -5.968 1.00 0.00 H new ATOM 96 N THR A 9 -1.981 4.186 -6.865 1.00 0.00 N ATOM 97 CA THR A 9 -3.343 4.702 -6.525 1.00 0.00 C ATOM 98 C THR A 9 -3.653 4.490 -5.036 1.00 0.00 C ATOM 99 O THR A 9 -3.288 5.293 -4.201 1.00 0.00 O ATOM 100 CB THR A 9 -4.313 3.897 -7.402 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.604 3.917 -6.811 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.833 2.447 -7.529 1.00 0.00 C ATOM 0 H THR A 9 -1.913 3.708 -7.764 1.00 0.00 H new ATOM 0 HA THR A 9 -3.425 5.774 -6.707 1.00 0.00 H new ATOM 0 HB THR A 9 -4.352 4.345 -8.395 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.227 3.406 -7.369 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.529 1.887 -8.153 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.843 2.430 -7.984 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.785 1.992 -6.540 1.00 0.00 H new ATOM 110 N GLY A 10 -4.329 3.426 -4.694 1.00 0.00 N ATOM 111 CA GLY A 10 -4.657 3.184 -3.260 1.00 0.00 C ATOM 112 C GLY A 10 -3.597 2.276 -2.638 1.00 0.00 C ATOM 113 O GLY A 10 -3.900 1.230 -2.102 1.00 0.00 O ATOM 0 H GLY A 10 -4.667 2.716 -5.344 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.701 4.131 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.641 2.723 -3.174 1.00 0.00 H new ATOM 117 N PHE A 11 -2.354 2.671 -2.708 1.00 0.00 N ATOM 118 CA PHE A 11 -1.263 1.862 -2.143 1.00 0.00 C ATOM 119 C PHE A 11 -0.898 2.405 -0.755 1.00 0.00 C ATOM 120 O PHE A 11 -0.481 3.538 -0.616 1.00 0.00 O ATOM 121 CB PHE A 11 -0.132 2.129 -3.123 1.00 0.00 C ATOM 122 CG PHE A 11 0.047 0.984 -4.105 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.012 0.586 -4.933 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.291 0.349 -4.219 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.823 -0.441 -5.867 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.473 -0.683 -5.146 1.00 0.00 C ATOM 127 CZ PHE A 11 0.418 -1.076 -5.973 1.00 0.00 C ATOM 0 H PHE A 11 -2.054 3.542 -3.145 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.498 0.805 -2.021 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.336 3.049 -3.671 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.796 2.284 -2.573 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.973 1.071 -4.851 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.112 0.657 -3.589 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.639 -0.743 -6.507 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.431 -1.177 -5.222 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.561 -1.869 -6.693 1.00 0.00 H new ATOM 137 N MET A 12 -1.054 1.617 0.272 1.00 0.00 N ATOM 138 CA MET A 12 -0.718 2.103 1.641 1.00 0.00 C ATOM 139 C MET A 12 0.670 1.606 2.050 1.00 0.00 C ATOM 140 O MET A 12 0.956 0.426 2.012 1.00 0.00 O ATOM 141 CB MET A 12 -1.792 1.503 2.550 1.00 0.00 C ATOM 142 CG MET A 12 -1.498 1.879 4.003 1.00 0.00 C ATOM 143 SD MET A 12 -1.147 0.379 4.954 1.00 0.00 S ATOM 144 CE MET A 12 -0.875 1.182 6.552 1.00 0.00 C ATOM 0 H MET A 12 -1.399 0.658 0.224 1.00 0.00 H new ATOM 0 HA MET A 12 -0.697 3.191 1.700 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.776 1.871 2.260 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.812 0.419 2.441 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.648 2.559 4.049 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.350 2.405 4.434 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.639 0.428 7.303 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.045 1.884 6.470 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.777 1.719 6.848 1.00 0.00 H new ATOM 154 N ARG A 13 1.536 2.502 2.436 1.00 0.00 N ATOM 155 CA ARG A 13 2.909 2.090 2.843 1.00 0.00 C ATOM 156 C ARG A 13 2.852 0.890 3.792 1.00 0.00 C ATOM 157 O ARG A 13 2.173 0.913 4.802 1.00 0.00 O ATOM 158 CB ARG A 13 3.490 3.312 3.556 1.00 0.00 C ATOM 159 CG ARG A 13 4.999 3.379 3.312 1.00 0.00 C ATOM 160 CD ARG A 13 5.265 3.540 1.814 1.00 0.00 C ATOM 161 NE ARG A 13 6.059 4.794 1.699 1.00 0.00 N ATOM 162 CZ ARG A 13 7.324 4.796 2.020 1.00 0.00 C ATOM 163 NH1 ARG A 13 8.203 4.269 1.211 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.709 5.324 3.149 1.00 0.00 N ATOM 0 H ARG A 13 1.352 3.504 2.487 1.00 0.00 H new ATOM 0 HA ARG A 13 3.516 1.784 1.991 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.012 4.221 3.190 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.287 3.253 4.625 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.430 4.216 3.861 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.479 2.473 3.683 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.814 2.687 1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.333 3.609 1.252 1.00 0.00 H new ATOM 0 HE ARG A 13 5.615 5.651 1.370 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.901 3.856 0.329 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.192 4.270 1.461 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.021 5.735 3.780 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.698 5.326 3.400 1.00 0.00 H new ATOM 178 N THR A 14 3.563 -0.156 3.479 1.00 0.00 N ATOM 179 CA THR A 14 3.561 -1.356 4.359 1.00 0.00 C ATOM 180 C THR A 14 4.680 -1.235 5.394 1.00 0.00 C ATOM 181 O THR A 14 5.743 -0.717 5.112 1.00 0.00 O ATOM 182 CB THR A 14 3.822 -2.532 3.418 1.00 0.00 C ATOM 183 OG1 THR A 14 3.222 -2.270 2.156 1.00 0.00 O ATOM 184 CG2 THR A 14 3.225 -3.805 4.016 1.00 0.00 C ATOM 0 H THR A 14 4.148 -0.231 2.647 1.00 0.00 H new ATOM 0 HA THR A 14 2.626 -1.476 4.907 1.00 0.00 H new ATOM 0 HB THR A 14 4.896 -2.664 3.288 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.739 -2.711 1.450 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.411 -4.644 3.345 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.687 -4.004 4.983 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.151 -3.676 4.147 1.00 0.00 H new ATOM 192 N ALA A 15 4.449 -1.704 6.590 1.00 0.00 N ATOM 193 CA ALA A 15 5.499 -1.612 7.645 1.00 0.00 C ATOM 194 C ALA A 15 6.868 -1.980 7.067 1.00 0.00 C ATOM 195 O ALA A 15 7.893 -1.540 7.548 1.00 0.00 O ATOM 196 CB ALA A 15 5.078 -2.624 8.711 1.00 0.00 C ATOM 0 H ALA A 15 3.578 -2.147 6.883 1.00 0.00 H new ATOM 0 HA ALA A 15 5.588 -0.604 8.050 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.802 -2.617 9.525 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.095 -2.357 9.098 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.036 -3.620 8.271 1.00 0.00 H new ATOM 202 N ASP A 16 6.893 -2.784 6.041 1.00 0.00 N ATOM 203 CA ASP A 16 8.197 -3.177 5.436 1.00 0.00 C ATOM 204 C ASP A 16 8.823 -1.984 4.708 1.00 0.00 C ATOM 205 O ASP A 16 9.964 -2.026 4.291 1.00 0.00 O ATOM 206 CB ASP A 16 7.855 -4.293 4.448 1.00 0.00 C ATOM 207 CG ASP A 16 8.046 -5.651 5.126 1.00 0.00 C ATOM 208 OD1 ASP A 16 9.059 -5.827 5.782 1.00 0.00 O ATOM 209 OD2 ASP A 16 7.175 -6.493 4.976 1.00 0.00 O ATOM 0 H ASP A 16 6.068 -3.186 5.595 1.00 0.00 H new ATOM 0 HA ASP A 16 8.919 -3.504 6.184 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.826 -4.187 4.106 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.493 -4.221 3.567 1.00 0.00 H new ATOM 214 N GLY A 17 8.084 -0.919 4.554 1.00 0.00 N ATOM 215 CA GLY A 17 8.634 0.276 3.857 1.00 0.00 C ATOM 216 C GLY A 17 8.337 0.174 2.360 1.00 0.00 C ATOM 217 O GLY A 17 9.199 0.385 1.531 1.00 0.00 O ATOM 0 H GLY A 17 7.122 -0.826 4.881 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.191 1.184 4.265 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.709 0.344 4.022 1.00 0.00 H new ATOM 221 N ARG A 18 7.123 -0.150 2.005 1.00 0.00 N ATOM 222 CA ARG A 18 6.781 -0.267 0.557 1.00 0.00 C ATOM 223 C ARG A 18 5.327 0.143 0.310 1.00 0.00 C ATOM 224 O ARG A 18 4.513 0.156 1.211 1.00 0.00 O ATOM 225 CB ARG A 18 6.983 -1.745 0.220 1.00 0.00 C ATOM 226 CG ARG A 18 8.474 -2.083 0.268 1.00 0.00 C ATOM 227 CD ARG A 18 8.673 -3.571 -0.035 1.00 0.00 C ATOM 228 NE ARG A 18 9.651 -3.605 -1.158 1.00 0.00 N ATOM 229 CZ ARG A 18 10.137 -4.744 -1.566 1.00 0.00 C ATOM 230 NH1 ARG A 18 9.378 -5.804 -1.599 1.00 0.00 N ATOM 231 NH2 ARG A 18 11.385 -4.823 -1.942 1.00 0.00 N ATOM 0 H ARG A 18 6.356 -0.338 2.651 1.00 0.00 H new ATOM 0 HA ARG A 18 7.399 0.384 -0.061 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.436 -2.368 0.928 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.583 -1.961 -0.771 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.018 -1.478 -0.457 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.880 -1.844 1.251 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.053 -4.104 0.836 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.733 -4.047 -0.315 1.00 0.00 H new ATOM 0 HE ARG A 18 9.941 -2.737 -1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.403 -5.743 -1.305 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.759 -6.695 -1.918 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.979 -3.994 -1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.766 -5.714 -2.261 1.00 0.00 H new ATOM 245 N CYS A 19 4.997 0.474 -0.907 1.00 0.00 N ATOM 246 CA CYS A 19 3.602 0.877 -1.226 1.00 0.00 C ATOM 247 C CYS A 19 2.780 -0.351 -1.623 1.00 0.00 C ATOM 248 O CYS A 19 3.126 -1.070 -2.539 1.00 0.00 O ATOM 249 CB CYS A 19 3.752 1.829 -2.409 1.00 0.00 C ATOM 250 SG CYS A 19 4.720 3.273 -1.905 1.00 0.00 S ATOM 0 H CYS A 19 5.640 0.482 -1.699 1.00 0.00 H new ATOM 0 HA CYS A 19 3.089 1.339 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.243 1.320 -3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.770 2.142 -2.764 1.00 0.00 H new ATOM 255 N LYS A 20 1.690 -0.594 -0.949 1.00 0.00 N ATOM 256 CA LYS A 20 0.849 -1.774 -1.301 1.00 0.00 C ATOM 257 C LYS A 20 -0.614 -1.345 -1.449 1.00 0.00 C ATOM 258 O LYS A 20 -1.135 -0.629 -0.623 1.00 0.00 O ATOM 259 CB LYS A 20 1.013 -2.747 -0.134 1.00 0.00 C ATOM 260 CG LYS A 20 1.465 -4.108 -0.669 1.00 0.00 C ATOM 261 CD LYS A 20 1.837 -5.021 0.499 1.00 0.00 C ATOM 262 CE LYS A 20 2.238 -6.398 -0.037 1.00 0.00 C ATOM 263 NZ LYS A 20 3.658 -6.247 -0.457 1.00 0.00 N ATOM 0 H LYS A 20 1.346 -0.029 -0.172 1.00 0.00 H new ATOM 0 HA LYS A 20 1.146 -2.229 -2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.745 -2.361 0.576 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.071 -2.850 0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.668 -4.561 -1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.321 -3.983 -1.333 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.660 -4.586 1.067 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.994 -5.117 1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.132 -7.166 0.729 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.607 -6.695 -0.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.801 -6.718 -1.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.888 -5.237 -0.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.279 -6.680 0.256 1.00 0.00 H new ATOM 277 N PRO A 21 -1.226 -1.798 -2.505 1.00 0.00 N ATOM 278 CA PRO A 21 -2.637 -1.447 -2.770 1.00 0.00 C ATOM 279 C PRO A 21 -3.590 -2.186 -1.835 1.00 0.00 C ATOM 280 O PRO A 21 -3.442 -3.361 -1.563 1.00 0.00 O ATOM 281 CB PRO A 21 -2.847 -1.830 -4.227 1.00 0.00 C ATOM 282 CG PRO A 21 -1.785 -2.839 -4.538 1.00 0.00 C ATOM 283 CD PRO A 21 -0.671 -2.680 -3.530 1.00 0.00 C ATOM 0 HA PRO A 21 -2.845 -0.392 -2.590 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.842 -2.248 -4.382 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.762 -0.959 -4.877 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.195 -3.848 -4.495 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.406 -2.692 -5.549 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.377 -3.641 -3.109 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.219 -2.247 -3.987 1.00 0.00 H new ATOM 291 N THR A 22 -4.563 -1.478 -1.336 1.00 0.00 N ATOM 292 CA THR A 22 -5.548 -2.084 -0.402 1.00 0.00 C ATOM 293 C THR A 22 -6.575 -2.916 -1.175 1.00 0.00 C ATOM 294 O THR A 22 -7.085 -3.903 -0.685 1.00 0.00 O ATOM 295 CB THR A 22 -6.224 -0.885 0.276 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.210 -0.351 -0.595 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.179 0.197 0.585 1.00 0.00 C ATOM 0 H THR A 22 -4.719 -0.491 -1.539 1.00 0.00 H new ATOM 0 HA THR A 22 -5.081 -2.756 0.318 1.00 0.00 H new ATOM 0 HB THR A 22 -6.689 -1.211 1.206 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.646 0.414 -0.165 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.665 1.046 1.066 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.419 -0.211 1.251 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.710 0.526 -0.343 1.00 0.00 H new