USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=5 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 -141:sc= -0.0695 (180deg=-0.733) USER MOD Single : A 14 THR OG1 : rot 160:sc= 0.0558 USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0106) USER MOD Single : A 22 THR OG1 : rot -150:sc= -4.01! USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -2.706 -2.574 14.255 1.00 0.00 N ATOM 79 CA CYS A 7 -3.630 -1.453 14.229 1.00 0.00 C ATOM 80 C CYS A 7 -4.837 -1.805 15.101 1.00 0.00 C ATOM 81 O CYS A 7 -4.912 -2.904 15.650 1.00 0.00 O ATOM 82 CB CYS A 7 -4.043 -1.094 12.800 1.00 0.00 C ATOM 83 SG CYS A 7 -2.693 -0.439 11.753 1.00 0.00 S ATOM 0 HA CYS A 7 -3.141 -0.565 14.630 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.456 -1.982 12.322 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.842 -0.354 12.843 1.00 0.00 H new ATOM 88 N LEU A 8 -5.752 -0.853 15.200 1.00 0.00 N ATOM 89 CA LEU A 8 -6.953 -1.049 15.995 1.00 0.00 C ATOM 90 C LEU A 8 -8.014 -1.750 15.145 1.00 0.00 C ATOM 91 O LEU A 8 -8.521 -2.805 15.525 1.00 0.00 O ATOM 92 CB LEU A 8 -7.423 0.280 16.592 1.00 0.00 C ATOM 93 CG LEU A 8 -8.770 0.249 17.318 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.725 -0.699 18.517 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.207 1.659 17.719 1.00 0.00 C ATOM 0 H LEU A 8 -5.687 0.057 14.743 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.745 -1.699 16.845 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.664 0.631 17.291 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.482 1.016 15.790 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.521 -0.139 16.630 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.695 -0.702 19.015 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.489 -1.707 18.175 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.959 -0.365 19.217 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.167 1.610 18.233 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.461 2.096 18.383 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.305 2.277 16.827 1.00 0.00 H new ATOM 107 N ALA A 9 -8.319 -1.137 14.012 1.00 0.00 N ATOM 108 CA ALA A 9 -9.311 -1.689 13.105 1.00 0.00 C ATOM 109 C ALA A 9 -9.782 -0.595 12.144 1.00 0.00 C ATOM 110 O ALA A 9 -10.556 0.280 12.526 1.00 0.00 O ATOM 111 CB ALA A 9 -10.461 -2.291 13.912 1.00 0.00 C ATOM 0 H ALA A 9 -7.897 -0.262 13.700 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.879 -2.490 12.505 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.205 -2.705 13.232 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.078 -3.082 14.556 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.921 -1.515 14.524 1.00 0.00 H new ATOM 117 N GLY A 10 -9.295 -0.682 10.915 1.00 0.00 N ATOM 118 CA GLY A 10 -9.658 0.289 9.896 1.00 0.00 C ATOM 119 C GLY A 10 -8.446 1.125 9.480 1.00 0.00 C ATOM 120 O GLY A 10 -8.321 1.508 8.318 1.00 0.00 O ATOM 0 H GLY A 10 -8.652 -1.409 10.602 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.065 -0.226 9.026 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.443 0.943 10.275 1.00 0.00 H new ATOM 124 N TYR A 11 -7.583 1.384 10.452 1.00 0.00 N ATOM 125 CA TYR A 11 -6.385 2.167 10.202 1.00 0.00 C ATOM 126 C TYR A 11 -5.455 1.448 9.222 1.00 0.00 C ATOM 127 O TYR A 11 -5.530 0.229 9.070 1.00 0.00 O ATOM 128 CB TYR A 11 -5.679 2.300 11.552 1.00 0.00 C ATOM 129 CG TYR A 11 -6.450 3.135 12.577 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.543 4.503 12.424 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.051 2.518 13.655 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.268 5.288 13.389 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.777 3.303 14.621 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.850 4.649 14.440 1.00 0.00 C ATOM 135 OH TYR A 11 -8.535 5.389 15.351 1.00 0.00 O ATOM 0 H TYR A 11 -7.690 1.065 11.415 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.642 3.133 9.768 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.511 1.304 11.962 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.699 2.750 11.395 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.072 4.985 11.580 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.977 1.447 13.775 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.348 6.360 13.281 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.252 2.833 15.469 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.897 4.800 16.045 1.00 0.00 H new ATOM 145 N MET A 12 -4.600 2.233 8.583 1.00 0.00 N ATOM 146 CA MET A 12 -3.657 1.686 7.622 1.00 0.00 C ATOM 147 C MET A 12 -2.219 1.814 8.132 1.00 0.00 C ATOM 148 O MET A 12 -1.934 2.642 8.996 1.00 0.00 O ATOM 149 CB MET A 12 -3.794 2.429 6.292 1.00 0.00 C ATOM 150 CG MET A 12 -3.800 3.944 6.508 1.00 0.00 C ATOM 151 SD MET A 12 -3.451 4.782 4.971 1.00 0.00 S ATOM 152 CE MET A 12 -3.159 6.435 5.578 1.00 0.00 C ATOM 0 H MET A 12 -4.540 3.243 8.712 1.00 0.00 H new ATOM 0 HA MET A 12 -3.881 0.629 7.482 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.971 2.155 5.632 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.715 2.125 5.795 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.770 4.261 6.892 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.056 4.216 7.257 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.593 7.158 4.887 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.620 6.549 6.559 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.086 6.609 5.659 1.00 0.00 H new ATOM 162 N ARG A 13 -1.352 0.980 7.576 1.00 0.00 N ATOM 163 CA ARG A 13 0.048 0.989 7.964 1.00 0.00 C ATOM 164 C ARG A 13 0.886 1.719 6.912 1.00 0.00 C ATOM 165 O ARG A 13 1.135 1.185 5.832 1.00 0.00 O ATOM 166 CB ARG A 13 0.582 -0.435 8.133 1.00 0.00 C ATOM 167 CG ARG A 13 0.529 -1.201 6.810 1.00 0.00 C ATOM 168 CD ARG A 13 1.937 -1.443 6.260 1.00 0.00 C ATOM 169 NE ARG A 13 2.042 -2.819 5.726 1.00 0.00 N ATOM 170 CZ ARG A 13 3.190 -3.503 5.634 1.00 0.00 C ATOM 171 NH1 ARG A 13 4.338 -2.943 6.039 1.00 0.00 N ATOM 172 NH2 ARG A 13 3.191 -4.747 5.137 1.00 0.00 N ATOM 0 H ARG A 13 -1.592 0.294 6.860 1.00 0.00 H new ATOM 0 HA ARG A 13 0.124 1.509 8.919 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.609 -0.401 8.497 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.006 -0.961 8.886 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.023 -2.155 6.958 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.058 -0.639 6.083 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.158 -0.721 5.474 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.675 -1.293 7.048 1.00 0.00 H new ATOM 0 HE ARG A 13 1.187 -3.275 5.408 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.338 -1.996 6.417 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.212 -3.464 5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.317 -5.174 4.828 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.065 -5.268 5.067 1.00 0.00 H new ATOM 186 N THR A 14 1.297 2.928 7.265 1.00 0.00 N ATOM 187 CA THR A 14 2.102 3.736 6.366 1.00 0.00 C ATOM 188 C THR A 14 3.417 3.024 6.039 1.00 0.00 C ATOM 189 O THR A 14 3.572 1.839 6.328 1.00 0.00 O ATOM 190 CB THR A 14 2.299 5.109 7.011 1.00 0.00 C ATOM 191 OG1 THR A 14 2.517 4.816 8.389 1.00 0.00 O ATOM 192 CG2 THR A 14 1.019 5.947 7.007 1.00 0.00 C ATOM 0 H THR A 14 1.087 3.367 8.161 1.00 0.00 H new ATOM 0 HA THR A 14 1.600 3.879 5.409 1.00 0.00 H new ATOM 0 HB THR A 14 3.087 5.648 6.485 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.961 5.576 8.819 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.214 6.911 7.476 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.690 6.103 5.980 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.240 5.424 7.562 1.00 0.00 H new ATOM 200 N ALA A 15 4.328 3.777 5.443 1.00 0.00 N ATOM 201 CA ALA A 15 5.625 3.233 5.074 1.00 0.00 C ATOM 202 C ALA A 15 6.539 3.231 6.301 1.00 0.00 C ATOM 203 O ALA A 15 7.714 2.880 6.203 1.00 0.00 O ATOM 204 CB ALA A 15 6.207 4.041 3.914 1.00 0.00 C ATOM 0 H ALA A 15 4.195 4.760 5.206 1.00 0.00 H new ATOM 0 HA ALA A 15 5.527 2.202 4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.179 3.633 3.638 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.534 3.986 3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.323 5.081 4.218 1.00 0.00 H new ATOM 210 N ASP A 16 5.966 3.628 7.427 1.00 0.00 N ATOM 211 CA ASP A 16 6.715 3.678 8.671 1.00 0.00 C ATOM 212 C ASP A 16 6.138 2.652 9.650 1.00 0.00 C ATOM 213 O ASP A 16 6.782 2.301 10.637 1.00 0.00 O ATOM 214 CB ASP A 16 6.614 5.059 9.320 1.00 0.00 C ATOM 215 CG ASP A 16 7.780 6.003 9.018 1.00 0.00 C ATOM 216 OD1 ASP A 16 7.735 6.632 7.939 1.00 0.00 O ATOM 217 OD2 ASP A 16 8.689 6.073 9.873 1.00 0.00 O ATOM 0 H ASP A 16 4.991 3.918 7.504 1.00 0.00 H new ATOM 0 HA ASP A 16 7.759 3.462 8.445 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.689 5.532 8.990 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.540 4.932 10.400 1.00 0.00 H new ATOM 222 N GLY A 17 4.932 2.201 9.341 1.00 0.00 N ATOM 223 CA GLY A 17 4.262 1.222 10.179 1.00 0.00 C ATOM 224 C GLY A 17 3.256 1.899 11.114 1.00 0.00 C ATOM 225 O GLY A 17 2.503 1.224 11.814 1.00 0.00 O ATOM 0 H GLY A 17 4.401 2.496 8.521 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.748 0.492 9.553 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.999 0.675 10.767 1.00 0.00 H new ATOM 229 N ARG A 18 3.277 3.224 11.095 1.00 0.00 N ATOM 230 CA ARG A 18 2.377 3.999 11.932 1.00 0.00 C ATOM 231 C ARG A 18 0.931 3.816 11.467 1.00 0.00 C ATOM 232 O ARG A 18 0.556 4.288 10.394 1.00 0.00 O ATOM 233 CB ARG A 18 2.734 5.486 11.894 1.00 0.00 C ATOM 234 CG ARG A 18 4.224 5.700 12.165 1.00 0.00 C ATOM 235 CD ARG A 18 4.547 7.188 12.314 1.00 0.00 C ATOM 236 NE ARG A 18 4.763 7.519 13.740 1.00 0.00 N ATOM 237 CZ ARG A 18 5.925 7.342 14.384 1.00 0.00 C ATOM 238 NH1 ARG A 18 6.982 6.837 13.734 1.00 0.00 N ATOM 239 NH2 ARG A 18 6.030 7.671 15.679 1.00 0.00 N ATOM 0 H ARG A 18 3.903 3.780 10.513 1.00 0.00 H new ATOM 0 HA ARG A 18 2.481 3.638 12.955 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.475 5.901 10.920 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.145 6.024 12.637 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.512 5.169 13.072 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.810 5.277 11.349 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.438 7.435 11.736 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.730 7.788 11.913 1.00 0.00 H new ATOM 0 HE ARG A 18 3.979 7.906 14.265 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.903 6.587 12.748 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.866 6.703 14.225 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.226 8.056 16.174 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.914 7.536 16.169 1.00 0.00 H new ATOM 253 N CYS A 19 0.158 3.131 12.296 1.00 0.00 N ATOM 254 CA CYS A 19 -1.239 2.879 11.983 1.00 0.00 C ATOM 255 C CYS A 19 -1.958 4.226 11.885 1.00 0.00 C ATOM 256 O CYS A 19 -2.212 4.873 12.900 1.00 0.00 O ATOM 257 CB CYS A 19 -1.892 1.956 13.014 1.00 0.00 C ATOM 258 SG CYS A 19 -1.214 0.258 13.060 1.00 0.00 S ATOM 0 H CYS A 19 0.472 2.742 13.185 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.313 2.358 11.029 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.783 2.403 14.002 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.961 1.900 12.806 1.00 0.00 H new ATOM 263 N LYS A 20 -2.267 4.609 10.655 1.00 0.00 N ATOM 264 CA LYS A 20 -2.951 5.867 10.412 1.00 0.00 C ATOM 265 C LYS A 20 -4.391 5.585 9.979 1.00 0.00 C ATOM 266 O LYS A 20 -4.739 4.444 9.676 1.00 0.00 O ATOM 267 CB LYS A 20 -2.165 6.721 9.415 1.00 0.00 C ATOM 268 CG LYS A 20 -1.538 7.934 10.106 1.00 0.00 C ATOM 269 CD LYS A 20 -0.214 8.319 9.442 1.00 0.00 C ATOM 270 CE LYS A 20 -0.361 9.611 8.637 1.00 0.00 C ATOM 271 NZ LYS A 20 -0.327 9.324 7.185 1.00 0.00 N ATOM 0 H LYS A 20 -2.056 4.070 9.815 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.003 6.455 11.328 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.384 6.118 8.951 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.827 7.055 8.616 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.228 8.777 10.066 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.369 7.710 11.159 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.556 8.446 10.203 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.116 7.513 8.786 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.299 10.102 8.895 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.442 10.301 8.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.479 10.205 6.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.598 8.922 6.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.077 8.643 6.948 1.00 0.00 H new ATOM 285 N PRO A 21 -5.210 6.670 9.963 1.00 0.00 N ATOM 286 CA PRO A 21 -6.603 6.550 9.569 1.00 0.00 C ATOM 287 C PRO A 21 -6.733 6.385 8.054 1.00 0.00 C ATOM 288 O PRO A 21 -5.983 6.994 7.292 1.00 0.00 O ATOM 289 CB PRO A 21 -7.269 7.814 10.088 1.00 0.00 C ATOM 290 CG PRO A 21 -6.143 8.804 10.341 1.00 0.00 C ATOM 291 CD PRO A 21 -4.833 8.036 10.315 1.00 0.00 C ATOM 0 HA PRO A 21 -7.082 5.664 9.984 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.980 8.208 9.361 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.827 7.614 11.003 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.143 9.585 9.580 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.277 9.297 11.304 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -4.142 8.457 9.584 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.334 8.072 11.283 1.00 0.00 H new ATOM 299 N THR A 22 -7.691 5.558 7.660 1.00 0.00 N ATOM 300 CA THR A 22 -7.929 5.305 6.248 1.00 0.00 C ATOM 301 C THR A 22 -9.416 5.455 5.924 1.00 0.00 C ATOM 302 O THR A 22 -9.836 5.205 4.795 1.00 0.00 O ATOM 303 CB THR A 22 -7.370 3.920 5.916 1.00 0.00 C ATOM 304 OG1 THR A 22 -6.162 4.193 5.212 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.233 3.169 4.899 1.00 0.00 C ATOM 0 H THR A 22 -8.312 5.054 8.294 1.00 0.00 H new ATOM 0 HA THR A 22 -7.417 6.036 5.622 1.00 0.00 H new ATOM 0 HB THR A 22 -7.291 3.331 6.830 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.986 3.471 4.573 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.792 2.193 4.698 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.238 3.038 5.301 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.284 3.741 3.973 1.00 0.00 H new