USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -123:sc= -0.0261 (180deg=-0.0694) USER MOD Single : A 14 THR OG1 : rot -21:sc= -0.338 USER MOD Single : A 19 CYS SG : rot 13:sc= 0.311 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -50:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.741 -3.408 -2.012 1.00 0.00 N ATOM 88 CA VAL A 8 -5.565 -4.826 -2.431 1.00 0.00 C ATOM 89 C VAL A 8 -5.064 -5.653 -1.244 1.00 0.00 C ATOM 90 O VAL A 8 -4.611 -5.120 -0.252 1.00 0.00 O ATOM 91 CB VAL A 8 -4.544 -4.899 -3.568 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.136 -4.263 -4.827 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.276 -4.143 -3.164 1.00 0.00 C ATOM 0 HA VAL A 8 -6.521 -5.223 -2.773 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.298 -5.942 -3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.409 -4.315 -5.637 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.040 -4.800 -5.115 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.382 -3.220 -4.627 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.548 -4.195 -3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.522 -3.100 -2.963 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.853 -4.595 -2.267 1.00 0.00 H new ATOM 103 N ALA A 9 -5.139 -6.953 -1.341 1.00 0.00 N ATOM 104 CA ALA A 9 -4.666 -7.809 -0.218 1.00 0.00 C ATOM 105 C ALA A 9 -3.139 -7.879 -0.243 1.00 0.00 C ATOM 106 O ALA A 9 -2.539 -8.201 -1.252 1.00 0.00 O ATOM 107 CB ALA A 9 -5.244 -9.218 -0.371 1.00 0.00 C ATOM 0 H ALA A 9 -5.507 -7.457 -2.148 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.996 -7.383 0.729 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.898 -9.845 0.451 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.333 -9.168 -0.356 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.914 -9.646 -1.317 1.00 0.00 H new ATOM 113 N GLY A 10 -2.504 -7.577 0.856 1.00 0.00 N ATOM 114 CA GLY A 10 -1.014 -7.624 0.892 1.00 0.00 C ATOM 115 C GLY A 10 -0.463 -6.201 0.967 1.00 0.00 C ATOM 116 O GLY A 10 0.616 -5.968 1.475 1.00 0.00 O ATOM 0 H GLY A 10 -2.951 -7.300 1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.678 -8.202 1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.633 -8.127 0.003 1.00 0.00 H new ATOM 120 N TYR A 11 -1.195 -5.244 0.466 1.00 0.00 N ATOM 121 CA TYR A 11 -0.715 -3.835 0.510 1.00 0.00 C ATOM 122 C TYR A 11 -1.115 -3.205 1.845 1.00 0.00 C ATOM 123 O TYR A 11 -2.248 -2.813 2.043 1.00 0.00 O ATOM 124 CB TYR A 11 -1.345 -3.043 -0.637 1.00 0.00 C ATOM 125 CG TYR A 11 -0.565 -3.288 -1.908 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.228 -4.595 -2.279 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.179 -2.209 -2.711 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.495 -4.823 -3.455 1.00 0.00 C ATOM 129 CE2 TYR A 11 0.546 -2.437 -3.887 1.00 0.00 C ATOM 130 CZ TYR A 11 0.884 -3.744 -4.260 1.00 0.00 C ATOM 131 OH TYR A 11 1.596 -3.970 -5.420 1.00 0.00 O ATOM 0 H TYR A 11 -2.106 -5.378 0.028 1.00 0.00 H new ATOM 0 HA TYR A 11 0.370 -3.817 0.408 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.384 -3.343 -0.772 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.349 -1.979 -0.399 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.526 -5.427 -1.658 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.440 -1.201 -2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.753 -5.831 -3.743 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.845 -1.605 -4.507 1.00 0.00 H new ATOM 0 HH TYR A 11 1.785 -3.115 -5.860 1.00 0.00 H new ATOM 141 N MET A 12 -0.196 -3.104 2.765 1.00 0.00 N ATOM 142 CA MET A 12 -0.525 -2.501 4.086 1.00 0.00 C ATOM 143 C MET A 12 -1.153 -1.122 3.878 1.00 0.00 C ATOM 144 O MET A 12 -1.025 -0.522 2.830 1.00 0.00 O ATOM 145 CB MET A 12 0.756 -2.358 4.913 1.00 0.00 C ATOM 146 CG MET A 12 0.796 -3.450 5.984 1.00 0.00 C ATOM 147 SD MET A 12 1.459 -2.763 7.521 1.00 0.00 S ATOM 148 CE MET A 12 -0.050 -1.923 8.064 1.00 0.00 C ATOM 0 H MET A 12 0.770 -3.414 2.658 1.00 0.00 H new ATOM 0 HA MET A 12 -1.230 -3.144 4.613 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.630 -2.436 4.266 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.792 -1.374 5.380 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.205 -3.846 6.152 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.415 -4.282 5.648 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.156 -0.862 8.208 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.825 -2.042 7.307 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.390 -2.358 9.004 1.00 0.00 H new ATOM 158 N ARG A 13 -1.832 -0.616 4.871 1.00 0.00 N ATOM 159 CA ARG A 13 -2.470 0.724 4.733 1.00 0.00 C ATOM 160 C ARG A 13 -1.616 1.769 5.454 1.00 0.00 C ATOM 161 O ARG A 13 -1.528 1.784 6.665 1.00 0.00 O ATOM 162 CB ARG A 13 -3.867 0.688 5.353 1.00 0.00 C ATOM 163 CG ARG A 13 -4.453 2.101 5.385 1.00 0.00 C ATOM 164 CD ARG A 13 -5.599 2.202 4.378 1.00 0.00 C ATOM 165 NE ARG A 13 -6.605 3.187 4.866 1.00 0.00 N ATOM 166 CZ ARG A 13 -7.159 3.029 6.037 1.00 0.00 C ATOM 167 NH1 ARG A 13 -7.005 1.908 6.688 1.00 0.00 N ATOM 168 NH2 ARG A 13 -7.869 3.994 6.557 1.00 0.00 N ATOM 0 H ARG A 13 -1.973 -1.073 5.772 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.549 0.985 3.678 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.515 0.028 4.776 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.817 0.282 6.363 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.814 2.334 6.387 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.680 2.832 5.147 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.216 2.509 3.405 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.066 1.226 4.243 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.861 3.985 4.285 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.451 1.154 6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.439 1.786 7.603 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.990 4.870 6.048 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.303 3.872 7.472 1.00 0.00 H new ATOM 182 N THR A 14 -0.982 2.641 4.717 1.00 0.00 N ATOM 183 CA THR A 14 -0.132 3.683 5.362 1.00 0.00 C ATOM 184 C THR A 14 -1.019 4.819 5.882 1.00 0.00 C ATOM 185 O THR A 14 -2.117 5.018 5.400 1.00 0.00 O ATOM 186 CB THR A 14 0.860 4.237 4.336 1.00 0.00 C ATOM 187 OG1 THR A 14 0.146 4.731 3.211 1.00 0.00 O ATOM 188 CG2 THR A 14 1.811 3.126 3.892 1.00 0.00 C ATOM 0 H THR A 14 -1.016 2.677 3.698 1.00 0.00 H new ATOM 0 HA THR A 14 0.415 3.241 6.195 1.00 0.00 H new ATOM 0 HB THR A 14 1.436 5.046 4.785 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.746 4.325 3.185 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.517 3.522 3.162 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.357 2.748 4.756 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.238 2.315 3.441 1.00 0.00 H new ATOM 196 N PRO A 15 -0.511 5.530 6.855 1.00 0.00 N ATOM 197 CA PRO A 15 -1.228 6.658 7.474 1.00 0.00 C ATOM 198 C PRO A 15 -1.145 7.900 6.581 1.00 0.00 C ATOM 199 O PRO A 15 -1.625 8.959 6.931 1.00 0.00 O ATOM 200 CB PRO A 15 -0.478 6.883 8.789 1.00 0.00 C ATOM 201 CG PRO A 15 0.934 6.278 8.595 1.00 0.00 C ATOM 202 CD PRO A 15 0.827 5.274 7.430 1.00 0.00 C ATOM 0 HA PRO A 15 -2.290 6.460 7.622 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.416 7.946 9.024 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.996 6.402 9.619 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.662 7.057 8.369 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.271 5.781 9.505 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.614 5.433 6.693 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.920 4.246 7.780 1.00 0.00 H new ATOM 210 N ASP A 16 -0.539 7.780 5.431 1.00 0.00 N ATOM 211 CA ASP A 16 -0.427 8.957 4.522 1.00 0.00 C ATOM 212 C ASP A 16 -1.508 8.874 3.443 1.00 0.00 C ATOM 213 O ASP A 16 -1.487 9.606 2.474 1.00 0.00 O ATOM 214 CB ASP A 16 0.954 8.961 3.863 1.00 0.00 C ATOM 215 CG ASP A 16 2.026 9.206 4.923 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.684 9.217 6.094 1.00 0.00 O ATOM 217 OD2 ASP A 16 3.175 9.378 4.547 1.00 0.00 O ATOM 0 H ASP A 16 -0.117 6.919 5.082 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.559 9.874 5.096 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.133 8.009 3.364 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.001 9.736 3.098 1.00 0.00 H new ATOM 222 N GLY A 17 -2.454 7.988 3.600 1.00 0.00 N ATOM 223 CA GLY A 17 -3.533 7.862 2.580 1.00 0.00 C ATOM 224 C GLY A 17 -3.010 7.074 1.379 1.00 0.00 C ATOM 225 O GLY A 17 -3.503 7.204 0.275 1.00 0.00 O ATOM 0 H GLY A 17 -2.526 7.347 4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.398 7.358 3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.866 8.850 2.263 1.00 0.00 H new ATOM 229 N ARG A 18 -2.013 6.256 1.582 1.00 0.00 N ATOM 230 CA ARG A 18 -1.460 5.459 0.451 1.00 0.00 C ATOM 231 C ARG A 18 -1.346 3.992 0.868 1.00 0.00 C ATOM 232 O ARG A 18 -1.839 3.591 1.906 1.00 0.00 O ATOM 233 CB ARG A 18 -0.074 5.993 0.083 1.00 0.00 C ATOM 234 CG ARG A 18 -0.159 6.776 -1.229 1.00 0.00 C ATOM 235 CD ARG A 18 1.126 6.565 -2.033 1.00 0.00 C ATOM 236 NE ARG A 18 2.303 6.931 -1.195 1.00 0.00 N ATOM 237 CZ ARG A 18 2.315 8.060 -0.544 1.00 0.00 C ATOM 238 NH1 ARG A 18 1.997 9.170 -1.153 1.00 0.00 N ATOM 239 NH2 ARG A 18 2.648 8.082 0.718 1.00 0.00 N ATOM 0 H ARG A 18 -1.558 6.106 2.482 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.123 5.541 -0.410 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.302 6.636 0.879 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.630 5.167 -0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.021 6.445 -1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.302 7.837 -1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.202 5.525 -2.351 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.106 7.174 -2.937 1.00 0.00 H new ATOM 0 HE ARG A 18 3.100 6.297 -1.131 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.739 9.154 -2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.007 10.053 -0.642 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.899 7.216 1.194 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.657 8.966 1.228 1.00 0.00 H new ATOM 253 N CYS A 19 -0.702 3.187 0.069 1.00 0.00 N ATOM 254 CA CYS A 19 -0.554 1.747 0.420 1.00 0.00 C ATOM 255 C CYS A 19 0.846 1.270 0.035 1.00 0.00 C ATOM 256 O CYS A 19 1.472 1.810 -0.856 1.00 0.00 O ATOM 257 CB CYS A 19 -1.598 0.926 -0.342 1.00 0.00 C ATOM 258 SG CYS A 19 -3.217 1.136 0.439 1.00 0.00 S ATOM 0 H CYS A 19 -0.271 3.465 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.701 1.618 1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.640 1.247 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.317 -0.127 -0.344 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.168 2.125 1.281 1.00 0.00 H new ATOM 263 N LYS A 20 1.346 0.265 0.698 1.00 0.00 N ATOM 264 CA LYS A 20 2.708 -0.241 0.367 1.00 0.00 C ATOM 265 C LYS A 20 2.688 -1.771 0.313 1.00 0.00 C ATOM 266 O LYS A 20 1.848 -2.402 0.926 1.00 0.00 O ATOM 267 CB LYS A 20 3.696 0.217 1.442 1.00 0.00 C ATOM 268 CG LYS A 20 3.841 1.739 1.384 1.00 0.00 C ATOM 269 CD LYS A 20 5.108 2.102 0.606 1.00 0.00 C ATOM 270 CE LYS A 20 4.850 3.355 -0.235 1.00 0.00 C ATOM 271 NZ LYS A 20 5.226 4.566 0.550 1.00 0.00 N ATOM 0 H LYS A 20 0.871 -0.228 1.454 1.00 0.00 H new ATOM 0 HA LYS A 20 3.015 0.152 -0.602 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.345 -0.089 2.428 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.665 -0.258 1.287 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.968 2.180 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.891 2.149 2.393 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.933 2.278 1.296 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.402 1.273 -0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.429 3.312 -1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.799 3.405 -0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.051 5.418 -0.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.655 4.608 1.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.234 4.518 0.800 1.00 0.00 H new ATOM 285 N PRO A 21 3.621 -2.323 -0.422 1.00 0.00 N ATOM 286 CA PRO A 21 3.748 -3.781 -0.581 1.00 0.00 C ATOM 287 C PRO A 21 4.409 -4.395 0.657 1.00 0.00 C ATOM 288 O PRO A 21 5.238 -3.780 1.299 1.00 0.00 O ATOM 289 CB PRO A 21 4.646 -3.931 -1.812 1.00 0.00 C ATOM 290 CG PRO A 21 5.430 -2.604 -1.944 1.00 0.00 C ATOM 291 CD PRO A 21 4.635 -1.543 -1.160 1.00 0.00 C ATOM 0 HA PRO A 21 2.789 -4.287 -0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.327 -4.774 -1.696 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.052 -4.122 -2.706 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.438 -2.708 -1.542 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.532 -2.317 -2.991 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.279 -0.984 -0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.171 -0.818 -1.829 1.00 0.00 H new ATOM 299 N THR A 22 4.048 -5.601 0.999 1.00 0.00 N ATOM 300 CA THR A 22 4.656 -6.248 2.195 1.00 0.00 C ATOM 301 C THR A 22 5.461 -7.474 1.759 1.00 0.00 C ATOM 302 O THR A 22 5.533 -8.463 2.461 1.00 0.00 O ATOM 303 CB THR A 22 3.548 -6.679 3.162 1.00 0.00 C ATOM 304 OG1 THR A 22 4.131 -7.333 4.281 1.00 0.00 O ATOM 305 CG2 THR A 22 2.587 -7.633 2.454 1.00 0.00 C ATOM 0 H THR A 22 3.359 -6.166 0.502 1.00 0.00 H new ATOM 0 HA THR A 22 5.317 -5.540 2.694 1.00 0.00 H new ATOM 0 HB THR A 22 2.997 -5.801 3.498 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.756 -8.020 3.969 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.801 -7.937 3.145 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.141 -7.130 1.596 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.132 -8.514 2.115 1.00 0.00 H new