USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 85:sc= 1.11 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HE2:sc= -0.183 F(o=-1.1,f=-0.18) USER MOD Single : A 20 LYS NZ :NH3+ -114:sc= 0.0401 (180deg=-1.02) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 12.218 3.267 -10.215 1.00 41.22 N ATOM 119 CA LEU A 9 12.660 2.056 -10.898 1.00 33.02 C ATOM 120 C LEU A 9 12.216 2.061 -12.357 1.00 64.03 C ATOM 121 O LEU A 9 12.568 1.166 -13.127 1.00 4.54 O ATOM 122 CB LEU A 9 12.108 0.818 -10.189 1.00 73.34 C ATOM 123 CG LEU A 9 12.553 -0.532 -10.753 1.00 72.30 C ATOM 124 CD1 LEU A 9 14.070 -0.632 -10.765 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.948 -1.672 -9.947 1.00 22.44 C ATOM 0 HA LEU A 9 13.749 2.029 -10.869 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.399 0.865 -9.140 1.00 73.34 H new ATOM 0 HB3 LEU A 9 11.019 0.861 -10.220 1.00 73.34 H new ATOM 0 HG LEU A 9 12.196 -0.610 -11.780 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.368 -1.599 -11.170 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.482 0.163 -11.386 1.00 3.40 H new ATOM 0 HD13 LEU A 9 14.449 -0.532 -9.748 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.275 -2.625 -10.362 1.00 22.44 H new ATOM 0 HD22 LEU A 9 12.274 -1.597 -8.910 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.861 -1.611 -9.991 1.00 22.44 H new ATOM 137 N TYR A 10 11.444 3.075 -12.732 1.00 22.31 N ATOM 138 CA TYR A 10 10.953 3.196 -14.099 1.00 55.32 C ATOM 139 C TYR A 10 11.258 4.579 -14.667 1.00 11.10 C ATOM 140 O TYR A 10 11.201 4.791 -15.878 1.00 52.53 O ATOM 141 CB TYR A 10 9.446 2.934 -14.147 1.00 43.31 C ATOM 142 CG TYR A 10 9.027 2.016 -15.273 1.00 12.41 C ATOM 143 CD1 TYR A 10 9.329 0.661 -15.239 1.00 64.43 C ATOM 144 CD2 TYR A 10 8.329 2.505 -16.371 1.00 30.34 C ATOM 145 CE1 TYR A 10 8.949 -0.182 -16.266 1.00 12.11 C ATOM 146 CE2 TYR A 10 7.943 1.669 -17.401 1.00 2.40 C ATOM 147 CZ TYR A 10 8.256 0.327 -17.344 1.00 55.12 C ATOM 148 OH TYR A 10 7.874 -0.508 -18.369 1.00 62.03 O ATOM 0 H TYR A 10 11.145 3.825 -12.108 1.00 22.31 H new ATOM 0 HA TYR A 10 11.464 2.451 -14.709 1.00 55.32 H new ATOM 0 HB2 TYR A 10 9.131 2.499 -13.198 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.923 3.885 -14.251 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.870 0.259 -14.395 1.00 64.43 H new ATOM 0 HD2 TYR A 10 8.084 3.556 -16.420 1.00 30.34 H new ATOM 0 HE1 TYR A 10 9.193 -1.233 -16.225 1.00 12.11 H new ATOM 0 HE2 TYR A 10 7.399 2.064 -18.246 1.00 2.40 H new ATOM 0 HH TYR A 10 7.394 0.008 -19.050 1.00 62.03 H new ATOM 158 N ARG A 11 11.583 5.516 -13.782 1.00 51.14 N ATOM 159 CA ARG A 11 11.897 6.879 -14.194 1.00 2.03 C ATOM 160 C ARG A 11 13.396 7.146 -14.091 1.00 11.24 C ATOM 161 O ARG A 11 13.937 7.872 -14.923 1.00 52.32 O ATOM 162 CB ARG A 11 11.129 7.884 -13.334 1.00 12.05 C ATOM 163 CG ARG A 11 10.446 8.978 -14.138 1.00 70.22 C ATOM 164 CD ARG A 11 9.347 9.656 -13.336 1.00 35.12 C ATOM 165 NE ARG A 11 9.290 11.093 -13.590 1.00 62.10 N ATOM 166 CZ ARG A 11 8.507 11.928 -12.917 1.00 1.24 C ATOM 167 NH1 ARG A 11 7.719 11.472 -11.953 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 8.512 13.223 -13.206 1.00 52.13 N ATOM 0 H ARG A 11 11.636 5.356 -12.776 1.00 51.14 H new ATOM 0 HA ARG A 11 11.595 6.996 -15.235 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.378 7.351 -12.751 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.817 8.343 -12.624 1.00 12.05 H new ATOM 0 HG2 ARG A 11 11.184 9.719 -14.445 1.00 70.22 H new ATOM 0 HG3 ARG A 11 10.024 8.552 -15.048 1.00 70.22 H new ATOM 0 HD2 ARG A 11 8.386 9.206 -13.585 1.00 35.12 H new ATOM 0 HD3 ARG A 11 9.514 9.482 -12.273 1.00 35.12 H new ATOM 0 HE ARG A 11 9.884 11.476 -14.325 1.00 62.10 H new ATOM 0 HH11 ARG A 11 7.713 10.477 -11.727 1.00 31.00 H new ATOM 0 HH12 ARG A 11 7.119 12.116 -11.438 1.00 31.00 H new ATOM 0 HH21 ARG A 11 9.118 13.578 -13.946 1.00 52.13 H new ATOM 0 HH22 ARG A 11 7.910 13.863 -12.688 1.00 52.13 H new ATOM 202 N ALA A 13 15.426 5.027 -14.467 1.00 63.10 N ATOM 203 CA ALA A 13 15.806 4.173 -15.585 1.00 71.44 C ATOM 204 C ALA A 13 15.608 4.890 -16.916 1.00 45.52 C ATOM 205 O ALA A 13 16.565 5.118 -17.658 1.00 13.03 O ATOM 206 CB ALA A 13 15.005 2.879 -15.557 1.00 52.42 C ATOM 0 HA ALA A 13 16.865 3.935 -15.484 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.299 2.251 -16.398 1.00 52.42 H new ATOM 0 HB2 ALA A 13 15.200 2.351 -14.624 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.942 3.108 -15.629 1.00 52.42 H new ATOM 212 N TYR A 14 14.363 5.244 -17.213 1.00 40.12 N ATOM 213 CA TYR A 14 14.040 5.933 -18.457 1.00 1.43 C ATOM 214 C TYR A 14 14.928 7.159 -18.647 1.00 5.12 C ATOM 215 O TYR A 14 15.192 7.582 -19.773 1.00 14.41 O ATOM 216 CB TYR A 14 12.568 6.350 -18.466 1.00 3.20 C ATOM 217 CG TYR A 14 11.762 5.700 -19.567 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.139 4.474 -19.368 1.00 62.14 C ATOM 219 CD2 TYR A 14 11.622 6.312 -20.807 1.00 14.44 C ATOM 220 CE1 TYR A 14 10.402 3.876 -20.372 1.00 61.00 C ATOM 221 CE2 TYR A 14 10.885 5.722 -21.816 1.00 1.53 C ATOM 222 CZ TYR A 14 10.278 4.504 -21.594 1.00 12.13 C ATOM 223 OH TYR A 14 9.543 3.912 -22.596 1.00 1.44 O ATOM 0 H TYR A 14 13.560 5.065 -16.609 1.00 40.12 H new ATOM 0 HA TYR A 14 14.221 5.244 -19.282 1.00 1.43 H new ATOM 0 HB2 TYR A 14 12.122 6.099 -17.504 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.506 7.433 -18.573 1.00 3.20 H new ATOM 0 HD1 TYR A 14 11.233 3.980 -18.412 1.00 62.14 H new ATOM 0 HD2 TYR A 14 12.097 7.265 -20.985 1.00 14.44 H new ATOM 0 HE1 TYR A 14 9.926 2.922 -20.201 1.00 61.00 H new ATOM 0 HE2 TYR A 14 10.785 6.212 -22.773 1.00 1.53 H new ATOM 0 HH TYR A 14 9.554 4.484 -23.392 1.00 1.44 H new ATOM 233 N THR A 15 15.390 7.726 -17.536 1.00 35.31 N ATOM 234 CA THR A 15 16.248 8.903 -17.578 1.00 30.31 C ATOM 235 C THR A 15 17.688 8.521 -17.899 1.00 44.44 C ATOM 236 O THR A 15 18.411 9.279 -18.546 1.00 61.02 O ATOM 237 CB THR A 15 16.218 9.668 -16.242 1.00 14.15 C ATOM 238 OG1 THR A 15 14.907 10.198 -16.010 1.00 25.30 O ATOM 239 CG2 THR A 15 17.235 10.800 -16.243 1.00 35.54 C ATOM 0 H THR A 15 15.184 7.388 -16.596 1.00 35.31 H new ATOM 0 HA THR A 15 15.861 9.549 -18.366 1.00 30.31 H new ATOM 0 HB THR A 15 16.475 8.971 -15.444 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.347 9.513 -15.588 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.195 11.326 -15.289 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.235 10.391 -16.390 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.005 11.495 -17.050 1.00 35.54 H new ATOM 247 N MET A 16 18.099 7.342 -17.444 1.00 43.32 N ATOM 248 CA MET A 16 19.454 6.860 -17.686 1.00 2.21 C ATOM 249 C MET A 16 19.587 6.297 -19.097 1.00 60.51 C ATOM 250 O MET A 16 20.695 6.097 -19.595 1.00 22.22 O ATOM 251 CB MET A 16 19.828 5.789 -16.659 1.00 42.52 C ATOM 252 CG MET A 16 21.325 5.548 -16.550 1.00 40.33 C ATOM 253 SD MET A 16 21.807 3.904 -17.113 1.00 55.53 S ATOM 254 CE MET A 16 22.432 3.195 -15.592 1.00 52.21 C ATOM 0 H MET A 16 17.514 6.703 -16.906 1.00 43.32 H new ATOM 0 HA MET A 16 20.137 7.704 -17.585 1.00 2.21 H new ATOM 0 HB2 MET A 16 19.444 6.084 -15.683 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.336 4.854 -16.926 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.854 6.298 -17.138 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.635 5.678 -15.513 1.00 40.33 H new ATOM 0 HE1 MET A 16 22.770 2.175 -15.778 1.00 52.21 H new ATOM 0 HE2 MET A 16 23.267 3.793 -15.228 1.00 52.21 H new ATOM 0 HE3 MET A 16 21.640 3.184 -14.843 1.00 52.21 H new ATOM 264 N VAL A 17 18.450 6.041 -19.737 1.00 42.42 N ATOM 265 CA VAL A 17 18.440 5.501 -21.091 1.00 40.45 C ATOM 266 C VAL A 17 18.636 6.605 -22.125 1.00 3.13 C ATOM 267 O VAL A 17 19.372 6.436 -23.098 1.00 4.12 O ATOM 268 CB VAL A 17 17.123 4.762 -21.391 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.247 3.944 -22.668 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.731 3.876 -20.217 1.00 51.33 C ATOM 0 H VAL A 17 17.524 6.199 -19.339 1.00 42.42 H new ATOM 0 HA VAL A 17 19.268 4.795 -21.155 1.00 40.45 H new ATOM 0 HB VAL A 17 16.337 5.502 -21.538 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.306 3.429 -22.863 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.479 4.606 -23.503 1.00 2.35 H new ATOM 0 HG13 VAL A 17 18.045 3.210 -22.554 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.798 3.361 -20.446 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.516 3.142 -20.037 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.598 4.490 -19.326 1.00 51.33 H new ATOM 280 N LEU A 18 17.974 7.736 -21.907 1.00 71.13 N ATOM 281 CA LEU A 18 18.076 8.870 -22.820 1.00 34.34 C ATOM 282 C LEU A 18 19.506 9.395 -22.878 1.00 3.44 C ATOM 283 O LEU A 18 19.982 9.816 -23.933 1.00 21.13 O ATOM 284 CB LEU A 18 17.127 9.987 -22.383 1.00 53.32 C ATOM 285 CG LEU A 18 15.713 9.554 -21.995 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.244 10.306 -20.759 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.750 9.775 -23.153 1.00 22.12 C ATOM 0 H LEU A 18 17.361 7.893 -21.107 1.00 71.13 H new ATOM 0 HA LEU A 18 17.793 8.530 -23.816 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.573 10.503 -21.533 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.054 10.712 -23.194 1.00 53.32 H new ATOM 0 HG LEU A 18 15.732 8.489 -21.762 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.236 9.984 -20.498 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.918 10.097 -19.928 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.242 11.377 -20.964 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.749 9.461 -22.858 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.736 10.832 -23.418 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.075 9.190 -24.013 1.00 22.12 H new ATOM 299 N HIS A 19 20.188 9.367 -21.737 1.00 65.10 N ATOM 300 CA HIS A 19 21.567 9.838 -21.659 1.00 14.04 C ATOM 301 C HIS A 19 22.540 8.743 -22.084 1.00 42.11 C ATOM 302 O HIS A 19 23.494 8.997 -22.820 1.00 73.04 O ATOM 303 CB HIS A 19 21.890 10.300 -20.237 1.00 72.13 C ATOM 304 CG HIS A 19 23.320 10.704 -20.049 1.00 73.04 C ATOM 305 ND1 HIS A 19 24.275 11.027 -20.953 1.00 61.42 N flip ATOM 306 CD2 HIS A 19 23.915 10.811 -18.810 1.00 34.51 C flip ATOM 307 CE1 HIS A 19 25.417 11.320 -20.250 1.00 73.05 C flip ATOM 308 NE2 HIS A 19 25.174 11.183 -18.959 1.00 43.34 N flip ATOM 0 H HIS A 19 19.809 9.024 -20.855 1.00 65.10 H new ATOM 0 HA HIS A 19 21.676 10.681 -22.341 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.247 11.142 -19.982 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.653 9.496 -19.540 1.00 72.13 H new ATOM 0 HD1 HIS A 19 24.166 11.049 -21.967 1.00 61.42 H new ATOM 0 HD2 HIS A 19 23.428 10.620 -17.865 1.00 34.51 H new ATOM 0 HE1 HIS A 19 26.362 11.615 -20.683 1.00 73.05 H new ATOM 316 N LYS A 20 22.294 7.524 -21.615 1.00 41.52 N ATOM 317 CA LYS A 20 23.148 6.390 -21.947 1.00 33.23 C ATOM 318 C LYS A 20 24.616 6.724 -21.702 1.00 32.52 C ATOM 319 O LYS A 20 25.424 6.731 -22.631 1.00 22.35 O ATOM 320 CB LYS A 20 22.943 5.981 -23.407 1.00 45.13 C ATOM 321 CG LYS A 20 23.331 4.541 -23.696 1.00 11.12 C ATOM 322 CD LYS A 20 22.609 3.574 -22.773 1.00 31.21 C ATOM 323 CE LYS A 20 21.123 3.887 -22.689 1.00 51.30 C ATOM 324 NZ LYS A 20 20.503 4.000 -24.038 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.510 7.296 -21.004 1.00 41.52 H new ATOM 0 HA LYS A 20 22.871 5.557 -21.301 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.896 6.127 -23.673 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.529 6.642 -24.046 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.095 4.301 -24.733 1.00 11.12 H new ATOM 0 HG3 LYS A 20 24.408 4.423 -23.578 1.00 11.12 H new ATOM 0 HD2 LYS A 20 22.747 2.554 -23.133 1.00 31.21 H new ATOM 0 HD3 LYS A 20 23.049 3.623 -21.777 1.00 31.21 H new ATOM 0 HE2 LYS A 20 20.619 3.105 -22.122 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.979 4.820 -22.144 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 20.189 4.979 -24.195 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 21.201 3.739 -24.764 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 19.685 3.361 -24.099 1.00 52.12 H new