USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.05) USER MOD Single : A 16 THR OG1 : rot -20:sc= 0.86 USER MOD ----------------------------------------------------------------- ATOM 106 N TYR A 6 -4.296 -1.860 0.600 1.00 4.32 N ATOM 107 CA TYR A 6 -3.839 -1.597 -0.759 1.00 73.31 C ATOM 108 C TYR A 6 -2.663 -0.624 -0.761 1.00 35.31 C ATOM 109 O TYR A 6 -1.693 -0.805 -1.497 1.00 71.21 O ATOM 110 CB TYR A 6 -4.983 -1.034 -1.604 1.00 60.44 C ATOM 111 CG TYR A 6 -6.334 -1.621 -1.262 1.00 1.11 C ATOM 112 CD1 TYR A 6 -7.115 -1.074 -0.251 1.00 41.52 C ATOM 113 CD2 TYR A 6 -6.829 -2.723 -1.949 1.00 12.14 C ATOM 114 CE1 TYR A 6 -8.349 -1.607 0.065 1.00 21.21 C ATOM 115 CE2 TYR A 6 -8.063 -3.261 -1.640 1.00 32.30 C ATOM 116 CZ TYR A 6 -8.820 -2.700 -0.633 1.00 24.34 C ATOM 117 OH TYR A 6 -10.048 -3.235 -0.321 1.00 35.13 O ATOM 0 HA TYR A 6 -3.506 -2.540 -1.192 1.00 73.31 H new ATOM 0 HB2 TYR A 6 -5.022 0.047 -1.473 1.00 60.44 H new ATOM 0 HB3 TYR A 6 -4.771 -1.220 -2.657 1.00 60.44 H new ATOM 0 HD1 TYR A 6 -6.751 -0.218 0.297 1.00 41.52 H new ATOM 0 HD2 TYR A 6 -6.239 -3.166 -2.738 1.00 12.14 H new ATOM 0 HE1 TYR A 6 -8.943 -1.170 0.855 1.00 21.21 H new ATOM 0 HE2 TYR A 6 -8.433 -4.117 -2.184 1.00 32.30 H new ATOM 0 HH TYR A 6 -10.230 -3.999 -0.907 1.00 35.13 H new ATOM 127 N LEU A 7 -2.759 0.409 0.069 1.00 31.01 N ATOM 128 CA LEU A 7 -1.704 1.412 0.165 1.00 14.13 C ATOM 129 C LEU A 7 -0.464 0.836 0.840 1.00 24.34 C ATOM 130 O LEU A 7 0.657 1.278 0.586 1.00 34.30 O ATOM 131 CB LEU A 7 -2.202 2.631 0.944 1.00 60.22 C ATOM 132 CG LEU A 7 -3.262 3.485 0.247 1.00 41.11 C ATOM 133 CD1 LEU A 7 -2.842 3.796 -1.182 1.00 14.22 C ATOM 134 CD2 LEU A 7 -4.612 2.783 0.268 1.00 3.32 C ATOM 0 H LEU A 7 -3.556 0.574 0.684 1.00 31.01 H new ATOM 0 HA LEU A 7 -1.435 1.718 -0.846 1.00 14.13 H new ATOM 0 HB2 LEU A 7 -2.608 2.288 1.896 1.00 60.22 H new ATOM 0 HB3 LEU A 7 -1.346 3.266 1.173 1.00 60.22 H new ATOM 0 HG LEU A 7 -3.357 4.426 0.789 1.00 41.11 H new ATOM 0 HD11 LEU A 7 -3.608 4.404 -1.662 1.00 14.22 H new ATOM 0 HD12 LEU A 7 -1.898 4.341 -1.173 1.00 14.22 H new ATOM 0 HD13 LEU A 7 -2.718 2.865 -1.736 1.00 14.22 H new ATOM 0 HD21 LEU A 7 -5.354 3.406 -0.232 1.00 3.32 H new ATOM 0 HD22 LEU A 7 -4.533 1.827 -0.249 1.00 3.32 H new ATOM 0 HD23 LEU A 7 -4.918 2.613 1.300 1.00 3.32 H new ATOM 146 N SER A 8 -0.671 -0.156 1.701 1.00 75.54 N ATOM 147 CA SER A 8 0.429 -0.794 2.413 1.00 13.23 C ATOM 148 C SER A 8 1.397 -1.458 1.438 1.00 14.44 C ATOM 149 O SER A 8 2.527 -1.790 1.796 1.00 74.30 O ATOM 150 CB SER A 8 -0.107 -1.830 3.403 1.00 71.25 C ATOM 151 OG SER A 8 0.855 -2.839 3.657 1.00 53.51 O ATOM 0 H SER A 8 -1.592 -0.535 1.922 1.00 75.54 H new ATOM 0 HA SER A 8 0.968 -0.022 2.963 1.00 13.23 H new ATOM 0 HB2 SER A 8 -0.378 -1.338 4.337 1.00 71.25 H new ATOM 0 HB3 SER A 8 -1.016 -2.282 3.005 1.00 71.25 H new ATOM 0 HG SER A 8 0.488 -3.488 4.294 1.00 53.51 H new ATOM 157 N VAL A 9 0.944 -1.647 0.202 1.00 10.32 N ATOM 158 CA VAL A 9 1.768 -2.269 -0.826 1.00 41.31 C ATOM 159 C VAL A 9 2.014 -1.313 -1.987 1.00 41.20 C ATOM 160 O VAL A 9 3.023 -1.413 -2.686 1.00 12.33 O ATOM 161 CB VAL A 9 1.116 -3.556 -1.365 1.00 21.12 C ATOM 162 CG1 VAL A 9 0.933 -4.571 -0.247 1.00 14.32 C ATOM 163 CG2 VAL A 9 -0.215 -3.240 -2.032 1.00 43.40 C ATOM 0 H VAL A 9 0.011 -1.378 -0.111 1.00 10.32 H new ATOM 0 HA VAL A 9 2.720 -2.521 -0.359 1.00 41.31 H new ATOM 0 HB VAL A 9 1.778 -3.991 -2.114 1.00 21.12 H new ATOM 0 HG11 VAL A 9 0.471 -5.474 -0.647 1.00 14.32 H new ATOM 0 HG12 VAL A 9 1.904 -4.820 0.181 1.00 14.32 H new ATOM 0 HG13 VAL A 9 0.293 -4.148 0.527 1.00 14.32 H new ATOM 0 HG21 VAL A 9 -0.662 -4.161 -2.407 1.00 43.40 H new ATOM 0 HG22 VAL A 9 -0.886 -2.781 -1.306 1.00 43.40 H new ATOM 0 HG23 VAL A 9 -0.052 -2.552 -2.861 1.00 43.40 H new ATOM 173 N PHE A 10 1.085 -0.383 -2.188 1.00 61.22 N ATOM 174 CA PHE A 10 1.201 0.592 -3.266 1.00 75.20 C ATOM 175 C PHE A 10 1.875 1.869 -2.773 1.00 61.22 C ATOM 176 O PHE A 10 2.924 2.266 -3.282 1.00 63.12 O ATOM 177 CB PHE A 10 -0.182 0.920 -3.836 1.00 23.14 C ATOM 178 CG PHE A 10 -0.288 0.694 -5.316 1.00 73.41 C ATOM 179 CD1 PHE A 10 0.364 1.530 -6.208 1.00 22.54 C ATOM 180 CD2 PHE A 10 -1.042 -0.356 -5.817 1.00 71.23 C ATOM 181 CE1 PHE A 10 0.267 1.323 -7.571 1.00 0.35 C ATOM 182 CE2 PHE A 10 -1.143 -0.568 -7.180 1.00 53.10 C ATOM 183 CZ PHE A 10 -0.487 0.273 -8.057 1.00 42.32 C ATOM 0 H PHE A 10 0.244 -0.285 -1.619 1.00 61.22 H new ATOM 0 HA PHE A 10 1.817 0.156 -4.052 1.00 75.20 H new ATOM 0 HB2 PHE A 10 -0.929 0.310 -3.329 1.00 23.14 H new ATOM 0 HB3 PHE A 10 -0.419 1.961 -3.617 1.00 23.14 H new ATOM 0 HD1 PHE A 10 0.955 2.353 -5.834 1.00 22.54 H new ATOM 0 HD2 PHE A 10 -1.557 -1.016 -5.135 1.00 71.23 H new ATOM 0 HE1 PHE A 10 0.780 1.982 -8.256 1.00 0.35 H new ATOM 0 HE2 PHE A 10 -1.734 -1.390 -7.558 1.00 53.10 H new ATOM 0 HZ PHE A 10 -0.563 0.110 -9.122 1.00 42.32 H new ATOM 193 N PHE A 11 1.267 2.509 -1.781 1.00 34.20 N ATOM 194 CA PHE A 11 1.806 3.741 -1.220 1.00 25.12 C ATOM 195 C PHE A 11 3.048 3.458 -0.379 1.00 62.31 C ATOM 196 O PHE A 11 3.830 4.361 -0.084 1.00 4.40 O ATOM 197 CB PHE A 11 0.749 4.445 -0.367 1.00 31.22 C ATOM 198 CG PHE A 11 1.236 4.817 1.004 1.00 12.22 C ATOM 199 CD1 PHE A 11 1.923 6.003 1.212 1.00 32.31 C ATOM 200 CD2 PHE A 11 1.005 3.983 2.086 1.00 72.12 C ATOM 201 CE1 PHE A 11 2.373 6.347 2.473 1.00 54.01 C ATOM 202 CE2 PHE A 11 1.451 4.323 3.350 1.00 71.34 C ATOM 203 CZ PHE A 11 2.135 5.506 3.543 1.00 1.43 C ATOM 0 H PHE A 11 0.399 2.194 -1.348 1.00 34.20 H new ATOM 0 HA PHE A 11 2.088 4.393 -2.047 1.00 25.12 H new ATOM 0 HB2 PHE A 11 0.418 5.346 -0.883 1.00 31.22 H new ATOM 0 HB3 PHE A 11 -0.121 3.795 -0.271 1.00 31.22 H new ATOM 0 HD1 PHE A 11 2.109 6.666 0.380 1.00 32.31 H new ATOM 0 HD2 PHE A 11 0.470 3.056 1.940 1.00 72.12 H new ATOM 0 HE1 PHE A 11 2.910 7.272 2.622 1.00 54.01 H new ATOM 0 HE2 PHE A 11 1.264 3.664 4.185 1.00 71.34 H new ATOM 0 HZ PHE A 11 2.484 5.774 4.529 1.00 1.43 H new ATOM 213 N ARG A 12 3.221 2.197 0.004 1.00 1.21 N ATOM 214 CA ARG A 12 4.365 1.794 0.813 1.00 51.15 C ATOM 215 C ARG A 12 5.494 1.266 -0.068 1.00 71.43 C ATOM 216 O ARG A 12 6.351 0.509 0.389 1.00 3.30 O ATOM 217 CB ARG A 12 3.950 0.725 1.825 1.00 21.20 C ATOM 218 CG ARG A 12 4.209 1.120 3.269 1.00 45.12 C ATOM 219 CD ARG A 12 4.630 -0.076 4.107 1.00 23.42 C ATOM 220 NE ARG A 12 6.067 -0.080 4.376 1.00 54.05 N ATOM 221 CZ ARG A 12 6.638 0.649 5.328 1.00 40.51 C ATOM 222 NH1 ARG A 12 5.899 1.436 6.099 1.00 74.33 N ATOM 223 NH2 ARG A 12 7.951 0.593 5.511 1.00 75.33 N ATOM 0 H ARG A 12 2.583 1.437 -0.233 1.00 1.21 H new ATOM 0 HA ARG A 12 4.726 2.671 1.350 1.00 51.15 H new ATOM 0 HB2 ARG A 12 2.888 0.512 1.700 1.00 21.20 H new ATOM 0 HB3 ARG A 12 4.488 -0.198 1.607 1.00 21.20 H new ATOM 0 HG2 ARG A 12 4.987 1.882 3.305 1.00 45.12 H new ATOM 0 HG3 ARG A 12 3.308 1.564 3.693 1.00 45.12 H new ATOM 0 HD2 ARG A 12 4.085 -0.067 5.051 1.00 23.42 H new ATOM 0 HD3 ARG A 12 4.356 -0.995 3.590 1.00 23.42 H new ATOM 0 HE ARG A 12 6.664 -0.675 3.801 1.00 54.05 H new ATOM 0 HH11 ARG A 12 4.889 1.482 5.961 1.00 74.33 H new ATOM 0 HH12 ARG A 12 6.340 1.995 6.829 1.00 74.33 H new ATOM 0 HH21 ARG A 12 8.523 -0.010 4.920 1.00 75.33 H new ATOM 0 HH22 ARG A 12 8.388 1.153 6.242 1.00 75.33 H new ATOM 237 N LYS A 13 5.486 1.667 -1.334 1.00 44.55 N ATOM 238 CA LYS A 13 6.508 1.235 -2.281 1.00 21.23 C ATOM 239 C LYS A 13 7.621 2.272 -2.390 1.00 45.21 C ATOM 240 O LYS A 13 8.797 1.926 -2.514 1.00 31.52 O ATOM 241 CB LYS A 13 5.888 0.991 -3.658 1.00 73.30 C ATOM 242 CG LYS A 13 6.459 -0.219 -4.377 1.00 4.44 C ATOM 243 CD LYS A 13 5.421 -1.317 -4.533 1.00 21.32 C ATOM 244 CE LYS A 13 5.705 -2.185 -5.748 1.00 65.24 C ATOM 245 NZ LYS A 13 4.942 -3.463 -5.708 1.00 53.44 N ATOM 0 H LYS A 13 4.783 2.291 -1.729 1.00 44.55 H new ATOM 0 HA LYS A 13 6.937 0.303 -1.913 1.00 21.23 H new ATOM 0 HB2 LYS A 13 4.812 0.861 -3.545 1.00 73.30 H new ATOM 0 HB3 LYS A 13 6.039 1.875 -4.277 1.00 73.30 H new ATOM 0 HG2 LYS A 13 6.824 0.080 -5.360 1.00 4.44 H new ATOM 0 HG3 LYS A 13 7.315 -0.603 -3.822 1.00 4.44 H new ATOM 0 HD2 LYS A 13 5.409 -1.937 -3.637 1.00 21.32 H new ATOM 0 HD3 LYS A 13 4.430 -0.872 -4.626 1.00 21.32 H new ATOM 0 HE2 LYS A 13 5.447 -1.637 -6.654 1.00 65.24 H new ATOM 0 HE3 LYS A 13 6.772 -2.401 -5.799 1.00 65.24 H new ATOM 0 HZ1 LYS A 13 5.163 -4.026 -6.554 1.00 53.44 H new ATOM 0 HZ2 LYS A 13 5.206 -3.999 -4.857 1.00 53.44 H new ATOM 0 HZ3 LYS A 13 3.923 -3.258 -5.686 1.00 53.44 H new ATOM 259 N HIS A 14 7.244 3.546 -2.342 1.00 25.22 N ATOM 260 CA HIS A 14 8.211 4.634 -2.433 1.00 45.21 C ATOM 261 C HIS A 14 9.035 4.738 -1.152 1.00 74.15 C ATOM 262 O HIS A 14 10.194 5.153 -1.180 1.00 40.25 O ATOM 263 CB HIS A 14 7.497 5.959 -2.702 1.00 45.23 C ATOM 264 CG HIS A 14 8.010 6.680 -3.911 1.00 4.44 C ATOM 265 ND1 HIS A 14 7.218 7.492 -4.695 1.00 74.12 N ATOM 266 CD2 HIS A 14 9.244 6.711 -4.466 1.00 44.14 C ATOM 267 CE1 HIS A 14 7.942 7.989 -5.682 1.00 52.13 C ATOM 268 NE2 HIS A 14 9.176 7.531 -5.566 1.00 13.01 N ATOM 0 H HIS A 14 6.276 3.850 -2.241 1.00 25.22 H new ATOM 0 HA HIS A 14 8.885 4.418 -3.262 1.00 45.21 H new ATOM 0 HB2 HIS A 14 6.431 5.769 -2.827 1.00 45.23 H new ATOM 0 HB3 HIS A 14 7.606 6.605 -1.830 1.00 45.23 H new ATOM 0 HD2 HIS A 14 10.119 6.188 -4.110 1.00 44.14 H new ATOM 0 HE1 HIS A 14 7.586 8.656 -6.453 1.00 52.13 H new ATOM 0 HE2 HIS A 14 9.951 7.750 -6.191 1.00 13.01 H new ATOM 276 N ILE A 15 8.429 4.359 -0.033 1.00 33.54 N ATOM 277 CA ILE A 15 9.106 4.409 1.257 1.00 31.14 C ATOM 278 C ILE A 15 10.263 3.419 1.310 1.00 65.15 C ATOM 279 O ILE A 15 11.219 3.601 2.065 1.00 73.34 O ATOM 280 CB ILE A 15 8.135 4.109 2.414 1.00 1.43 C ATOM 281 CG1 ILE A 15 8.880 4.125 3.751 1.00 42.14 C ATOM 282 CG2 ILE A 15 7.453 2.767 2.199 1.00 32.21 C ATOM 283 CD1 ILE A 15 7.964 4.167 4.954 1.00 61.44 C ATOM 0 H ILE A 15 7.470 4.014 0.007 1.00 33.54 H new ATOM 0 HA ILE A 15 9.493 5.422 1.371 1.00 31.14 H new ATOM 0 HB ILE A 15 7.369 4.884 2.436 1.00 1.43 H new ATOM 0 HG12 ILE A 15 9.511 3.239 3.816 1.00 42.14 H new ATOM 0 HG13 ILE A 15 9.542 4.991 3.778 1.00 42.14 H new ATOM 0 HG21 ILE A 15 6.770 2.569 3.025 1.00 32.21 H new ATOM 0 HG22 ILE A 15 6.894 2.789 1.263 1.00 32.21 H new ATOM 0 HG23 ILE A 15 8.205 1.980 2.154 1.00 32.21 H new ATOM 0 HD11 ILE A 15 8.561 4.176 5.866 1.00 61.44 H new ATOM 0 HD12 ILE A 15 7.350 5.067 4.913 1.00 61.44 H new ATOM 0 HD13 ILE A 15 7.319 3.288 4.951 1.00 61.44 H new ATOM 295 N THR A 16 10.173 2.368 0.499 1.00 44.20 N ATOM 296 CA THR A 16 11.214 1.348 0.452 1.00 55.33 C ATOM 297 C THR A 16 11.569 0.860 1.851 1.00 71.41 C ATOM 298 O THR A 16 11.012 -0.126 2.335 1.00 5.02 O ATOM 299 CB THR A 16 12.487 1.876 -0.235 1.00 11.21 C ATOM 300 OG1 THR A 16 13.202 2.739 0.657 1.00 60.14 O ATOM 301 CG2 THR A 16 12.142 2.630 -1.511 1.00 24.43 C ATOM 0 H THR A 16 9.390 2.201 -0.134 1.00 44.20 H new ATOM 0 HA THR A 16 10.816 0.516 -0.129 1.00 55.33 H new ATOM 0 HB THR A 16 13.113 1.023 -0.495 1.00 11.21 H new ATOM 0 HG1 THR A 16 12.596 3.061 1.357 1.00 60.14 H new ATOM 0 HG21 THR A 16 13.058 2.993 -1.978 1.00 24.43 H new ATOM 0 HG22 THR A 16 11.624 1.962 -2.199 1.00 24.43 H new ATOM 0 HG23 THR A 16 11.497 3.475 -1.271 1.00 24.43 H new