USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, 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 7 CYS SG : rot 180:sc= -4.75! USER MOD Single : A 15 HIS : no HD1:sc= -3.37! C(o=-3.4!,f=-12!) USER MOD Single : A 17 SER OG : rot 85:sc= 1.09 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -143:sc= -0.159 (180deg=-0.775) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -8.402 2.326 3.128 1.00 0.00 N ATOM 82 CA ILE A 6 -7.754 3.586 3.460 1.00 0.00 C ATOM 83 C ILE A 6 -6.566 3.834 2.540 1.00 0.00 C ATOM 84 O ILE A 6 -6.249 4.976 2.207 1.00 0.00 O ATOM 85 CB ILE A 6 -7.290 3.601 4.930 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.451 2.356 5.238 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.493 3.686 5.859 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.031 2.245 6.689 1.00 0.00 C ATOM 0 HA ILE A 6 -8.485 4.383 3.321 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.666 4.480 5.093 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.022 1.468 4.966 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.559 2.366 4.611 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.153 3.696 6.895 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.049 4.600 5.651 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.139 2.823 5.697 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.441 1.339 6.829 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.432 3.114 6.962 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.917 2.202 7.322 1.00 0.00 H new ATOM 100 N CYS A 7 -5.919 2.746 2.128 1.00 0.00 N ATOM 101 CA CYS A 7 -4.769 2.818 1.236 1.00 0.00 C ATOM 102 C CYS A 7 -3.621 3.603 1.865 1.00 0.00 C ATOM 103 O CYS A 7 -3.065 4.513 1.250 1.00 0.00 O ATOM 104 CB CYS A 7 -5.164 3.446 -0.102 1.00 0.00 C ATOM 105 SG CYS A 7 -3.803 3.517 -1.310 1.00 0.00 S ATOM 0 H CYS A 7 -6.176 1.798 2.402 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.425 1.798 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.989 2.877 -0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.533 4.456 0.076 1.00 0.00 H new ATOM 0 HG CYS A 7 -4.228 4.061 -2.411 1.00 0.00 H new ATOM 110 N ILE A 8 -3.263 3.242 3.093 1.00 0.00 N ATOM 111 CA ILE A 8 -2.170 3.912 3.792 1.00 0.00 C ATOM 112 C ILE A 8 -0.882 3.850 2.977 1.00 0.00 C ATOM 113 O ILE A 8 -0.571 2.826 2.366 1.00 0.00 O ATOM 114 CB ILE A 8 -1.913 3.290 5.178 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.730 1.774 5.053 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.051 3.625 6.128 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.393 1.088 6.361 1.00 0.00 C ATOM 0 H ILE A 8 -3.710 2.494 3.623 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.472 4.951 3.922 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.995 3.711 5.588 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.645 1.339 4.651 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.937 1.571 4.333 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.855 3.178 7.103 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.130 4.707 6.234 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.986 3.230 5.730 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.279 0.017 6.191 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.462 1.494 6.755 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.196 1.258 7.078 1.00 0.00 H new ATOM 129 N PHE A 9 -0.137 4.951 2.972 1.00 0.00 N ATOM 130 CA PHE A 9 1.119 5.021 2.234 1.00 0.00 C ATOM 131 C PHE A 9 2.087 3.946 2.719 1.00 0.00 C ATOM 132 O PHE A 9 2.197 3.696 3.919 1.00 0.00 O ATOM 133 CB PHE A 9 1.752 6.406 2.396 1.00 0.00 C ATOM 134 CG PHE A 9 3.003 6.599 1.584 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.016 6.320 0.227 1.00 0.00 C ATOM 136 CD2 PHE A 9 4.165 7.065 2.181 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.164 6.499 -0.521 1.00 0.00 C ATOM 138 CE2 PHE A 9 5.316 7.247 1.438 1.00 0.00 C ATOM 139 CZ PHE A 9 5.315 6.964 0.085 1.00 0.00 C ATOM 0 H PHE A 9 -0.381 5.807 3.471 1.00 0.00 H new ATOM 0 HA PHE A 9 0.907 4.849 1.179 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.023 7.164 2.110 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.984 6.568 3.449 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.118 5.958 -0.252 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.170 7.288 3.238 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.161 6.276 -1.578 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.215 7.610 1.914 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.213 7.106 -0.498 1.00 0.00 H new ATOM 149 N CYS A 10 2.780 3.308 1.780 1.00 0.00 N ATOM 150 CA CYS A 10 3.730 2.257 2.122 1.00 0.00 C ATOM 151 C CYS A 10 4.907 2.248 1.152 1.00 0.00 C ATOM 152 O CYS A 10 4.729 2.105 -0.057 1.00 0.00 O ATOM 153 CB CYS A 10 3.028 0.897 2.110 1.00 0.00 C ATOM 154 SG CYS A 10 2.219 0.494 0.525 1.00 0.00 S ATOM 0 H CYS A 10 2.701 3.500 0.781 1.00 0.00 H new ATOM 0 HA CYS A 10 4.116 2.454 3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.758 0.121 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.280 0.878 2.903 1.00 0.00 H new ATOM 159 N CYS A 11 6.114 2.404 1.686 1.00 0.00 N ATOM 160 CA CYS A 11 7.314 2.417 0.859 1.00 0.00 C ATOM 161 C CYS A 11 8.425 1.579 1.482 1.00 0.00 C ATOM 162 O CYS A 11 8.798 1.786 2.637 1.00 0.00 O ATOM 163 CB CYS A 11 7.797 3.856 0.661 1.00 0.00 C ATOM 164 SG CYS A 11 9.249 4.012 -0.429 1.00 0.00 S ATOM 0 H CYS A 11 6.286 2.523 2.684 1.00 0.00 H new ATOM 0 HA CYS A 11 7.062 1.981 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.981 4.448 0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.039 4.283 1.634 1.00 0.00 H new ATOM 169 N GLY A 12 8.961 0.641 0.705 1.00 0.00 N ATOM 170 CA GLY A 12 10.036 -0.201 1.197 1.00 0.00 C ATOM 171 C GLY A 12 11.328 0.577 1.343 1.00 0.00 C ATOM 172 O GLY A 12 11.748 1.271 0.407 1.00 0.00 O ATOM 0 H GLY A 12 8.670 0.450 -0.254 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.755 -0.626 2.161 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.188 -1.036 0.513 1.00 0.00 H new ATOM 176 N CYS A 13 11.931 0.472 2.528 1.00 0.00 N ATOM 177 CA CYS A 13 13.170 1.179 2.868 1.00 0.00 C ATOM 178 C CYS A 13 14.317 0.943 1.913 1.00 0.00 C ATOM 179 O CYS A 13 14.657 1.780 1.078 1.00 0.00 O ATOM 180 CB CYS A 13 13.678 0.749 4.257 1.00 0.00 C ATOM 181 SG CYS A 13 15.491 1.011 4.506 1.00 0.00 S ATOM 0 H CYS A 13 11.572 -0.110 3.285 1.00 0.00 H new ATOM 0 HA CYS A 13 12.890 2.232 2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 13 13.133 1.304 5.020 1.00 0.00 H new ATOM 0 HB3 CYS A 13 13.450 -0.306 4.406 1.00 0.00 H new ATOM 186 N CYS A 14 14.982 -0.159 2.171 1.00 0.00 N ATOM 187 CA CYS A 14 16.195 -0.516 1.495 1.00 0.00 C ATOM 188 C CYS A 14 16.022 -1.658 0.501 1.00 0.00 C ATOM 189 O CYS A 14 16.195 -1.464 -0.701 1.00 0.00 O ATOM 190 CB CYS A 14 17.172 -0.873 2.605 1.00 0.00 C ATOM 191 SG CYS A 14 16.394 -0.853 4.279 1.00 0.00 S ATOM 0 H CYS A 14 14.685 -0.840 2.870 1.00 0.00 H new ATOM 0 HA CYS A 14 16.551 0.309 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 14 17.586 -1.863 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 14 18.005 -0.171 2.589 1.00 0.00 H new ATOM 196 N HIS A 15 15.680 -2.844 0.988 1.00 0.00 N ATOM 197 CA HIS A 15 15.491 -3.974 0.092 1.00 0.00 C ATOM 198 C HIS A 15 14.399 -3.641 -0.918 1.00 0.00 C ATOM 199 O HIS A 15 14.612 -3.713 -2.128 1.00 0.00 O ATOM 200 CB HIS A 15 15.160 -5.251 0.877 1.00 0.00 C ATOM 201 CG HIS A 15 14.054 -5.102 1.879 1.00 0.00 C ATOM 202 ND1 HIS A 15 12.738 -4.874 1.531 1.00 0.00 N ATOM 203 CD2 HIS A 15 14.076 -5.155 3.233 1.00 0.00 C ATOM 204 CE1 HIS A 15 12.002 -4.793 2.625 1.00 0.00 C ATOM 205 NE2 HIS A 15 12.790 -4.961 3.670 1.00 0.00 N ATOM 0 H HIS A 15 15.531 -3.045 1.977 1.00 0.00 H new ATOM 0 HA HIS A 15 16.420 -4.163 -0.446 1.00 0.00 H new ATOM 0 HB2 HIS A 15 14.888 -6.035 0.170 1.00 0.00 H new ATOM 0 HB3 HIS A 15 16.059 -5.586 1.395 1.00 0.00 H new ATOM 0 HD2 HIS A 15 14.945 -5.319 3.853 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.937 -4.619 2.658 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.491 -4.949 4.645 1.00 0.00 H new ATOM 214 N ARG A 16 13.245 -3.242 -0.407 1.00 0.00 N ATOM 215 CA ARG A 16 12.122 -2.851 -1.244 1.00 0.00 C ATOM 216 C ARG A 16 12.123 -1.347 -1.489 1.00 0.00 C ATOM 217 O ARG A 16 11.113 -0.702 -1.261 1.00 0.00 O ATOM 218 CB ARG A 16 10.801 -3.267 -0.597 1.00 0.00 C ATOM 219 CG ARG A 16 10.166 -4.484 -1.243 1.00 0.00 C ATOM 220 CD ARG A 16 11.071 -5.703 -1.148 1.00 0.00 C ATOM 221 NE ARG A 16 10.435 -6.903 -1.688 1.00 0.00 N ATOM 222 CZ ARG A 16 11.025 -8.093 -1.732 1.00 0.00 C ATOM 223 NH1 ARG A 16 12.267 -8.239 -1.290 1.00 0.00 N ATOM 224 NH2 ARG A 16 10.374 -9.141 -2.221 1.00 0.00 N ATOM 0 H ARG A 16 13.061 -3.180 0.594 1.00 0.00 H new ATOM 0 HA ARG A 16 12.226 -3.361 -2.202 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.973 -3.474 0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.102 -2.432 -0.648 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.213 -4.699 -0.759 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.951 -4.270 -2.290 1.00 0.00 H new ATOM 0 HD2 ARG A 16 11.997 -5.509 -1.689 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.340 -5.874 -0.106 1.00 0.00 H new ATOM 0 HE ARG A 16 9.485 -6.823 -2.051 1.00 0.00 H new ATOM 0 HH11 ARG A 16 12.772 -7.436 -0.915 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.717 -9.154 -1.325 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.419 -9.034 -2.564 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.828 -10.054 -2.254 1.00 0.00 H new ATOM 238 N SER A 17 13.254 -0.800 -1.940 1.00 0.00 N ATOM 239 CA SER A 17 13.377 0.638 -2.202 1.00 0.00 C ATOM 240 C SER A 17 12.362 1.093 -3.240 1.00 0.00 C ATOM 241 O SER A 17 12.714 1.458 -4.362 1.00 0.00 O ATOM 242 CB SER A 17 14.790 0.982 -2.680 1.00 0.00 C ATOM 243 OG SER A 17 15.743 0.782 -1.654 1.00 0.00 O ATOM 0 H SER A 17 14.102 -1.333 -2.132 1.00 0.00 H new ATOM 0 HA SER A 17 13.180 1.161 -1.267 1.00 0.00 H new ATOM 0 HB2 SER A 17 15.045 0.365 -3.541 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.821 2.020 -3.011 1.00 0.00 H new ATOM 0 HG SER A 17 16.020 -0.158 -1.643 1.00 0.00 H new ATOM 249 N LYS A 18 11.098 1.054 -2.852 1.00 0.00 N ATOM 250 CA LYS A 18 10.005 1.446 -3.737 1.00 0.00 C ATOM 251 C LYS A 18 8.863 2.082 -2.951 1.00 0.00 C ATOM 252 O LYS A 18 8.391 1.518 -1.964 1.00 0.00 O ATOM 253 CB LYS A 18 9.483 0.227 -4.503 1.00 0.00 C ATOM 254 CG LYS A 18 10.553 -0.492 -5.311 1.00 0.00 C ATOM 255 CD LYS A 18 10.016 -1.757 -5.967 1.00 0.00 C ATOM 256 CE LYS A 18 8.927 -1.449 -6.984 1.00 0.00 C ATOM 257 NZ LYS A 18 8.401 -2.687 -7.625 1.00 0.00 N ATOM 0 H LYS A 18 10.799 0.753 -1.924 1.00 0.00 H new ATOM 0 HA LYS A 18 10.392 2.181 -4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.042 -0.475 -3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.686 0.545 -5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.940 0.178 -6.078 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.389 -0.748 -4.660 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.833 -2.286 -6.458 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.620 -2.423 -5.201 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.111 -0.919 -6.493 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.324 -0.783 -7.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.661 -2.435 -8.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.175 -3.180 -8.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.999 -3.311 -6.897 1.00 0.00 H new ATOM 271 N CYS A 19 8.414 3.248 -3.400 1.00 0.00 N ATOM 272 CA CYS A 19 7.315 3.948 -2.743 1.00 0.00 C ATOM 273 C CYS A 19 6.015 3.771 -3.521 1.00 0.00 C ATOM 274 O CYS A 19 6.001 3.848 -4.749 1.00 0.00 O ATOM 275 CB CYS A 19 7.642 5.436 -2.586 1.00 0.00 C ATOM 276 SG CYS A 19 8.959 5.788 -1.374 1.00 0.00 S ATOM 0 H CYS A 19 8.793 3.729 -4.216 1.00 0.00 H new ATOM 0 HA CYS A 19 7.183 3.514 -1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.940 5.835 -3.556 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.738 5.966 -2.287 1.00 0.00 H new ATOM 281 N GLY A 20 4.926 3.527 -2.797 1.00 0.00 N ATOM 282 CA GLY A 20 3.635 3.335 -3.437 1.00 0.00 C ATOM 283 C GLY A 20 2.500 3.200 -2.440 1.00 0.00 C ATOM 284 O GLY A 20 2.686 2.680 -1.341 1.00 0.00 O ATOM 0 H GLY A 20 4.914 3.459 -1.779 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.433 4.178 -4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.673 2.442 -4.061 1.00 0.00 H new ATOM 288 N MET A 21 1.321 3.674 -2.822 1.00 0.00 N ATOM 289 CA MET A 21 0.151 3.604 -1.954 1.00 0.00 C ATOM 290 C MET A 21 -0.387 2.174 -1.879 1.00 0.00 C ATOM 291 O MET A 21 -0.604 1.531 -2.906 1.00 0.00 O ATOM 292 CB MET A 21 -0.936 4.548 -2.468 1.00 0.00 C ATOM 293 CG MET A 21 -0.488 5.997 -2.571 1.00 0.00 C ATOM 294 SD MET A 21 -1.787 7.084 -3.192 1.00 0.00 S ATOM 295 CE MET A 21 -2.097 6.363 -4.803 1.00 0.00 C ATOM 0 H MET A 21 1.149 4.111 -3.727 1.00 0.00 H new ATOM 0 HA MET A 21 0.447 3.910 -0.951 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.266 4.208 -3.450 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.799 4.490 -1.804 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.167 6.345 -1.589 1.00 0.00 H new ATOM 0 HG3 MET A 21 0.378 6.059 -3.230 1.00 0.00 H new ATOM 0 HE1 MET A 21 -2.306 7.155 -5.522 1.00 0.00 H new ATOM 0 HE2 MET A 21 -1.220 5.802 -5.125 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.954 5.693 -4.743 1.00 0.00 H new ATOM 305 N CYS A 22 -0.602 1.681 -0.659 1.00 0.00 N ATOM 306 CA CYS A 22 -1.118 0.327 -0.456 1.00 0.00 C ATOM 307 C CYS A 22 -2.638 0.266 -0.634 1.00 0.00 C ATOM 308 O CYS A 22 -3.359 -0.163 0.267 1.00 0.00 O ATOM 309 CB CYS A 22 -0.729 -0.197 0.930 1.00 0.00 C ATOM 310 SG CYS A 22 0.916 -0.988 1.001 1.00 0.00 S ATOM 0 H CYS A 22 -0.427 2.198 0.203 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.666 -0.309 -1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.752 0.631 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.480 -0.917 1.257 1.00 0.00 H new