USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -123:sc= -0.855 (180deg=-4.23!) USER MOD Single : A 14 THR OG1 : rot -96:sc= 0.116 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 121:sc= 0.875 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.054 -2.814 14.280 1.00 0.00 N ATOM 79 CA CYS A 7 -3.863 -1.609 14.217 1.00 0.00 C ATOM 80 C CYS A 7 -5.104 -1.816 15.087 1.00 0.00 C ATOM 81 O CYS A 7 -5.346 -2.919 15.574 1.00 0.00 O ATOM 82 CB CYS A 7 -4.230 -1.247 12.776 1.00 0.00 C ATOM 83 SG CYS A 7 -2.860 -0.538 11.791 1.00 0.00 S ATOM 0 HA CYS A 7 -3.290 -0.764 14.599 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.595 -2.142 12.273 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.053 -0.533 12.794 1.00 0.00 H new ATOM 88 N LEU A 8 -5.858 -0.740 15.254 1.00 0.00 N ATOM 89 CA LEU A 8 -7.068 -0.791 16.056 1.00 0.00 C ATOM 90 C LEU A 8 -8.156 -1.540 15.282 1.00 0.00 C ATOM 91 O LEU A 8 -8.699 -2.531 15.770 1.00 0.00 O ATOM 92 CB LEU A 8 -7.482 0.616 16.493 1.00 0.00 C ATOM 93 CG LEU A 8 -8.841 0.730 17.187 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.872 -0.098 18.473 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.206 2.195 17.439 1.00 0.00 C ATOM 0 H LEU A 8 -5.654 0.173 14.847 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.891 -1.346 16.977 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.719 1.005 17.167 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.490 1.260 15.614 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.600 0.318 16.522 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.849 0.001 18.946 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.688 -1.146 18.236 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.101 0.260 19.155 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.176 2.248 17.933 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.449 2.654 18.075 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.253 2.727 16.489 1.00 0.00 H new ATOM 107 N ALA A 9 -8.443 -1.037 14.090 1.00 0.00 N ATOM 108 CA ALA A 9 -9.455 -1.645 13.246 1.00 0.00 C ATOM 109 C ALA A 9 -9.905 -0.635 12.188 1.00 0.00 C ATOM 110 O ALA A 9 -10.772 0.197 12.448 1.00 0.00 O ATOM 111 CB ALA A 9 -10.616 -2.136 14.113 1.00 0.00 C ATOM 0 H ALA A 9 -7.991 -0.215 13.690 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.049 -2.511 12.724 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.376 -2.593 13.479 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.250 -2.873 14.828 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.051 -1.293 14.650 1.00 0.00 H new ATOM 117 N GLY A 10 -9.294 -0.742 11.016 1.00 0.00 N ATOM 118 CA GLY A 10 -9.620 0.151 9.919 1.00 0.00 C ATOM 119 C GLY A 10 -8.391 0.949 9.478 1.00 0.00 C ATOM 120 O GLY A 10 -8.199 1.192 8.287 1.00 0.00 O ATOM 0 H GLY A 10 -8.575 -1.434 10.804 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.005 -0.426 9.078 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.412 0.835 10.225 1.00 0.00 H new ATOM 124 N TYR A 11 -7.592 1.336 10.461 1.00 0.00 N ATOM 125 CA TYR A 11 -6.388 2.102 10.190 1.00 0.00 C ATOM 126 C TYR A 11 -5.485 1.368 9.197 1.00 0.00 C ATOM 127 O TYR A 11 -5.576 0.149 9.052 1.00 0.00 O ATOM 128 CB TYR A 11 -5.659 2.229 11.528 1.00 0.00 C ATOM 129 CG TYR A 11 -6.341 3.171 12.522 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.333 2.694 13.354 1.00 0.00 C ATOM 131 CD2 TYR A 11 -5.965 4.498 12.585 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.976 3.581 14.289 1.00 0.00 C ATOM 133 CE2 TYR A 11 -6.608 5.384 13.520 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.581 4.882 14.326 1.00 0.00 C ATOM 135 OH TYR A 11 -8.188 5.719 15.210 1.00 0.00 O ATOM 0 H TYR A 11 -7.755 1.133 11.447 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.638 3.071 9.757 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.575 1.240 11.979 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.645 2.583 11.345 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.627 1.656 13.304 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.189 4.871 11.933 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.754 3.221 14.946 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.324 6.424 13.580 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.805 6.617 15.126 1.00 0.00 H new ATOM 145 N MET A 12 -4.632 2.139 8.539 1.00 0.00 N ATOM 146 CA MET A 12 -3.711 1.578 7.565 1.00 0.00 C ATOM 147 C MET A 12 -2.265 1.678 8.056 1.00 0.00 C ATOM 148 O MET A 12 -1.967 2.448 8.966 1.00 0.00 O ATOM 149 CB MET A 12 -3.854 2.326 6.237 1.00 0.00 C ATOM 150 CG MET A 12 -3.906 3.838 6.464 1.00 0.00 C ATOM 151 SD MET A 12 -3.844 4.692 4.898 1.00 0.00 S ATOM 152 CE MET A 12 -3.581 6.363 5.465 1.00 0.00 C ATOM 0 H MET A 12 -4.559 3.149 8.661 1.00 0.00 H new ATOM 0 HA MET A 12 -3.955 0.525 7.426 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.016 2.081 5.585 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.760 2.000 5.727 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.819 4.103 6.996 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.070 4.149 7.091 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.375 7.006 5.084 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.590 6.383 6.555 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.618 6.723 5.103 1.00 0.00 H new ATOM 162 N ARG A 13 -1.406 0.888 7.429 1.00 0.00 N ATOM 163 CA ARG A 13 0.002 0.879 7.789 1.00 0.00 C ATOM 164 C ARG A 13 0.819 1.658 6.757 1.00 0.00 C ATOM 165 O ARG A 13 1.053 1.173 5.651 1.00 0.00 O ATOM 166 CB ARG A 13 0.538 -0.552 7.879 1.00 0.00 C ATOM 167 CG ARG A 13 -0.156 -1.328 9.000 1.00 0.00 C ATOM 168 CD ARG A 13 0.724 -1.392 10.249 1.00 0.00 C ATOM 169 NE ARG A 13 0.962 -2.803 10.629 1.00 0.00 N ATOM 170 CZ ARG A 13 1.937 -3.204 11.455 1.00 0.00 C ATOM 171 NH1 ARG A 13 2.772 -2.305 11.994 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.079 -4.506 11.743 1.00 0.00 N ATOM 0 H ARG A 13 -1.658 0.250 6.674 1.00 0.00 H new ATOM 0 HA ARG A 13 0.098 1.353 8.766 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.383 -1.063 6.929 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.613 -0.531 8.058 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.105 -0.851 9.244 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.385 -2.338 8.660 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.674 -0.892 10.060 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.243 -0.862 11.071 1.00 0.00 H new ATOM 0 HE ARG A 13 0.345 -3.514 10.237 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.665 -1.314 11.775 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.514 -2.611 12.623 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.444 -5.191 11.333 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.822 -4.811 12.372 1.00 0.00 H new ATOM 186 N THR A 14 1.230 2.853 7.154 1.00 0.00 N ATOM 187 CA THR A 14 2.016 3.705 6.278 1.00 0.00 C ATOM 188 C THR A 14 3.364 3.051 5.966 1.00 0.00 C ATOM 189 O THR A 14 3.548 1.858 6.204 1.00 0.00 O ATOM 190 CB THR A 14 2.146 5.077 6.943 1.00 0.00 C ATOM 191 OG1 THR A 14 2.752 4.797 8.202 1.00 0.00 O ATOM 192 CG2 THR A 14 0.788 5.680 7.309 1.00 0.00 C ATOM 0 H THR A 14 1.033 3.252 8.072 1.00 0.00 H new ATOM 0 HA THR A 14 1.525 3.840 5.314 1.00 0.00 H new ATOM 0 HB THR A 14 2.677 5.755 6.275 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.058 4.725 8.890 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.936 6.653 7.778 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.188 5.799 6.407 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.271 5.018 8.004 1.00 0.00 H new ATOM 200 N ALA A 15 4.270 3.859 5.439 1.00 0.00 N ATOM 201 CA ALA A 15 5.595 3.375 5.093 1.00 0.00 C ATOM 202 C ALA A 15 6.517 3.512 6.307 1.00 0.00 C ATOM 203 O ALA A 15 7.726 3.308 6.199 1.00 0.00 O ATOM 204 CB ALA A 15 6.117 4.140 3.875 1.00 0.00 C ATOM 0 H ALA A 15 4.113 4.847 5.243 1.00 0.00 H new ATOM 0 HA ALA A 15 5.559 2.319 4.824 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.111 3.776 3.616 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.443 3.986 3.032 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.169 5.204 4.108 1.00 0.00 H new ATOM 210 N ASP A 16 5.912 3.855 7.434 1.00 0.00 N ATOM 211 CA ASP A 16 6.664 4.022 8.666 1.00 0.00 C ATOM 212 C ASP A 16 6.236 2.948 9.669 1.00 0.00 C ATOM 213 O ASP A 16 6.961 2.656 10.618 1.00 0.00 O ATOM 214 CB ASP A 16 6.394 5.390 9.296 1.00 0.00 C ATOM 215 CG ASP A 16 7.355 6.500 8.867 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.000 6.316 7.812 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.424 7.508 9.603 1.00 0.00 O ATOM 0 H ASP A 16 4.909 4.022 7.520 1.00 0.00 H new ATOM 0 HA ASP A 16 7.724 3.938 8.427 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.377 5.694 9.047 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.440 5.289 10.380 1.00 0.00 H new ATOM 222 N GLY A 17 5.060 2.389 9.424 1.00 0.00 N ATOM 223 CA GLY A 17 4.528 1.354 10.294 1.00 0.00 C ATOM 224 C GLY A 17 3.515 1.935 11.282 1.00 0.00 C ATOM 225 O GLY A 17 2.961 1.210 12.107 1.00 0.00 O ATOM 0 H GLY A 17 4.461 2.633 8.636 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.052 0.579 9.694 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.343 0.879 10.840 1.00 0.00 H new ATOM 229 N ARG A 18 3.305 3.238 11.167 1.00 0.00 N ATOM 230 CA ARG A 18 2.370 3.926 12.041 1.00 0.00 C ATOM 231 C ARG A 18 0.938 3.747 11.531 1.00 0.00 C ATOM 232 O ARG A 18 0.578 4.279 10.482 1.00 0.00 O ATOM 233 CB ARG A 18 2.691 5.419 12.126 1.00 0.00 C ATOM 234 CG ARG A 18 4.175 5.645 12.421 1.00 0.00 C ATOM 235 CD ARG A 18 4.556 7.114 12.223 1.00 0.00 C ATOM 236 NE ARG A 18 4.842 7.743 13.531 1.00 0.00 N ATOM 237 CZ ARG A 18 3.904 8.255 14.340 1.00 0.00 C ATOM 238 NH1 ARG A 18 2.614 8.216 13.979 1.00 0.00 N ATOM 239 NH2 ARG A 18 4.256 8.808 15.509 1.00 0.00 N ATOM 0 H ARG A 18 3.767 3.836 10.481 1.00 0.00 H new ATOM 0 HA ARG A 18 2.463 3.490 13.036 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.425 5.906 11.188 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.087 5.881 12.907 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.396 5.343 13.445 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.779 5.017 11.766 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.430 7.188 11.576 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.745 7.645 11.725 1.00 0.00 H new ATOM 0 HE ARG A 18 5.814 7.790 13.836 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.346 7.797 13.089 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.900 8.606 14.595 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.238 8.839 15.783 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.542 9.198 16.124 1.00 0.00 H new ATOM 253 N CYS A 19 0.160 2.996 12.297 1.00 0.00 N ATOM 254 CA CYS A 19 -1.223 2.740 11.935 1.00 0.00 C ATOM 255 C CYS A 19 -1.924 4.086 11.735 1.00 0.00 C ATOM 256 O CYS A 19 -2.347 4.718 12.702 1.00 0.00 O ATOM 257 CB CYS A 19 -1.931 1.878 12.982 1.00 0.00 C ATOM 258 SG CYS A 19 -1.337 0.150 13.083 1.00 0.00 S ATOM 0 H CYS A 19 0.462 2.557 13.167 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.259 2.171 11.006 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.811 2.346 13.959 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.999 1.868 12.762 1.00 0.00 H new ATOM 263 N LYS A 20 -2.026 4.484 10.476 1.00 0.00 N ATOM 264 CA LYS A 20 -2.668 5.742 10.138 1.00 0.00 C ATOM 265 C LYS A 20 -4.152 5.493 9.858 1.00 0.00 C ATOM 266 O LYS A 20 -4.570 4.351 9.679 1.00 0.00 O ATOM 267 CB LYS A 20 -1.931 6.428 8.986 1.00 0.00 C ATOM 268 CG LYS A 20 -0.889 7.416 9.513 1.00 0.00 C ATOM 269 CD LYS A 20 -1.342 8.861 9.290 1.00 0.00 C ATOM 270 CE LYS A 20 -0.176 9.835 9.469 1.00 0.00 C ATOM 271 NZ LYS A 20 -0.223 10.460 10.809 1.00 0.00 N ATOM 0 H LYS A 20 -1.674 3.957 9.677 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.613 6.435 10.977 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.444 5.678 8.363 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.647 6.952 8.353 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.723 7.243 10.576 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.064 7.248 9.011 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.757 8.965 8.287 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.138 9.109 9.992 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.769 9.307 9.340 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.218 10.606 8.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.576 11.118 10.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.117 10.980 10.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.161 9.722 11.539 1.00 0.00 H new ATOM 285 N PRO A 21 -4.927 6.611 9.827 1.00 0.00 N ATOM 286 CA PRO A 21 -6.355 6.524 9.571 1.00 0.00 C ATOM 287 C PRO A 21 -6.631 6.250 8.091 1.00 0.00 C ATOM 288 O PRO A 21 -5.899 6.721 7.222 1.00 0.00 O ATOM 289 CB PRO A 21 -6.921 7.853 10.044 1.00 0.00 C ATOM 290 CG PRO A 21 -5.740 8.807 10.116 1.00 0.00 C ATOM 291 CD PRO A 21 -4.467 7.980 10.035 1.00 0.00 C ATOM 0 HA PRO A 21 -6.827 5.695 10.098 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.680 8.222 9.354 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.399 7.749 11.018 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.780 9.527 9.298 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.766 9.377 11.044 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.830 8.313 9.215 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.880 8.066 10.950 1.00 0.00 H new ATOM 299 N THR A 22 -7.689 5.489 7.850 1.00 0.00 N ATOM 300 CA THR A 22 -8.070 5.147 6.490 1.00 0.00 C ATOM 301 C THR A 22 -9.232 6.028 6.025 1.00 0.00 C ATOM 302 O THR A 22 -9.799 5.800 4.957 1.00 0.00 O ATOM 303 CB THR A 22 -8.389 3.652 6.451 1.00 0.00 C ATOM 304 OG1 THR A 22 -7.277 3.043 7.100 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.349 3.081 5.032 1.00 0.00 C ATOM 0 H THR A 22 -8.294 5.100 8.573 1.00 0.00 H new ATOM 0 HA THR A 22 -7.256 5.339 5.791 1.00 0.00 H new ATOM 0 HB THR A 22 -9.374 3.480 6.884 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.589 2.542 7.883 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.583 2.017 5.061 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.082 3.596 4.412 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.354 3.222 4.611 1.00 0.00 H new