USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 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 95:sc= 1.25 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-0.2) USER MOD Single : A 20 LYS NZ :NH3+ -115:sc= -0.349 (180deg=-0.44) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 12.056 3.484 -10.386 1.00 41.22 N ATOM 119 CA LEU A 9 12.565 2.288 -11.049 1.00 33.02 C ATOM 120 C LEU A 9 12.134 2.252 -12.512 1.00 64.03 C ATOM 121 O LEU A 9 12.546 1.372 -13.269 1.00 4.54 O ATOM 122 CB LEU A 9 12.070 1.033 -10.328 1.00 73.34 C ATOM 123 CG LEU A 9 12.635 -0.296 -10.832 1.00 72.30 C ATOM 124 CD1 LEU A 9 14.154 -0.295 -10.754 1.00 3.40 C ATOM 125 CD2 LEU A 9 12.059 -1.457 -10.033 1.00 22.44 C ATOM 0 HA LEU A 9 13.654 2.316 -11.011 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.309 1.128 -9.269 1.00 73.34 H new ATOM 0 HB3 LEU A 9 10.984 0.997 -10.408 1.00 73.34 H new ATOM 0 HG LEU A 9 12.346 -0.419 -11.876 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.538 -1.249 -11.117 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.549 0.513 -11.370 1.00 3.40 H new ATOM 0 HD13 LEU A 9 14.465 -0.149 -9.720 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.472 -2.395 -10.405 1.00 22.44 H new ATOM 0 HD22 LEU A 9 12.318 -1.339 -8.981 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.974 -1.470 -10.140 1.00 22.44 H new ATOM 137 N TYR A 10 11.306 3.213 -12.903 1.00 22.31 N ATOM 138 CA TYR A 10 10.819 3.291 -14.275 1.00 55.32 C ATOM 139 C TYR A 10 11.097 4.666 -14.875 1.00 11.10 C ATOM 140 O TYR A 10 11.057 4.845 -16.092 1.00 52.53 O ATOM 141 CB TYR A 10 9.319 2.994 -14.325 1.00 43.31 C ATOM 142 CG TYR A 10 8.959 1.847 -15.242 1.00 12.41 C ATOM 143 CD1 TYR A 10 9.237 1.906 -16.602 1.00 64.43 C ATOM 144 CD2 TYR A 10 8.339 0.706 -14.749 1.00 30.34 C ATOM 145 CE1 TYR A 10 8.909 0.861 -17.444 1.00 12.11 C ATOM 146 CE2 TYR A 10 8.009 -0.344 -15.583 1.00 2.40 C ATOM 147 CZ TYR A 10 8.295 -0.262 -16.930 1.00 55.12 C ATOM 148 OH TYR A 10 7.967 -1.306 -17.764 1.00 62.03 O ATOM 0 H TYR A 10 10.958 3.949 -12.289 1.00 22.31 H new ATOM 0 HA TYR A 10 11.350 2.543 -14.864 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.968 2.767 -13.318 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.791 3.889 -14.652 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.718 2.784 -17.008 1.00 64.43 H new ATOM 0 HD2 TYR A 10 8.111 0.639 -13.695 1.00 30.34 H new ATOM 0 HE1 TYR A 10 9.132 0.923 -18.499 1.00 12.11 H new ATOM 0 HE2 TYR A 10 7.529 -1.225 -15.183 1.00 2.40 H new ATOM 0 HH TYR A 10 7.542 -2.020 -17.243 1.00 62.03 H new ATOM 158 N ARG A 11 11.379 5.635 -14.010 1.00 51.14 N ATOM 159 CA ARG A 11 11.663 6.995 -14.452 1.00 2.03 C ATOM 160 C ARG A 11 13.152 7.305 -14.334 1.00 11.24 C ATOM 161 O ARG A 11 13.689 8.012 -15.186 1.00 52.32 O ATOM 162 CB ARG A 11 10.854 8.001 -13.630 1.00 12.05 C ATOM 163 CG ARG A 11 10.199 9.086 -14.469 1.00 70.22 C ATOM 164 CD ARG A 11 10.395 10.462 -13.852 1.00 35.12 C ATOM 165 NE ARG A 11 9.292 10.827 -12.967 1.00 62.10 N ATOM 166 CZ ARG A 11 9.348 11.831 -12.099 1.00 1.24 C ATOM 167 NH1 ARG A 11 10.447 12.566 -12.000 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 8.302 12.102 -11.328 1.00 52.13 N ATOM 0 H ARG A 11 11.417 5.503 -12.999 1.00 51.14 H new ATOM 0 HA ARG A 11 11.374 7.078 -15.500 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.083 7.467 -13.075 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.510 8.468 -12.895 1.00 12.05 H new ATOM 0 HG2 ARG A 11 10.620 9.074 -15.474 1.00 70.22 H new ATOM 0 HG3 ARG A 11 9.133 8.878 -14.567 1.00 70.22 H new ATOM 0 HD2 ARG A 11 11.330 10.478 -13.292 1.00 35.12 H new ATOM 0 HD3 ARG A 11 10.485 11.205 -14.644 1.00 35.12 H new ATOM 0 HE ARG A 11 8.432 10.281 -13.018 1.00 62.10 H new ATOM 0 HH11 ARG A 11 11.252 12.361 -12.591 1.00 31.00 H new ATOM 0 HH12 ARG A 11 10.487 13.336 -11.333 1.00 31.00 H new ATOM 0 HH21 ARG A 11 7.455 11.539 -11.402 1.00 52.13 H new ATOM 0 HH22 ARG A 11 8.346 12.873 -10.662 1.00 52.13 H new ATOM 202 N ALA A 13 15.243 5.199 -14.557 1.00 63.10 N ATOM 203 CA ALA A 13 15.666 4.291 -15.616 1.00 71.44 C ATOM 204 C ALA A 13 15.502 4.935 -16.989 1.00 45.52 C ATOM 205 O ALA A 13 16.481 5.157 -17.702 1.00 13.03 O ATOM 206 CB ALA A 13 14.878 2.992 -15.543 1.00 52.42 C ATOM 0 HA ALA A 13 16.724 4.070 -15.471 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.204 2.323 -16.340 1.00 52.42 H new ATOM 0 HB2 ALA A 13 15.049 2.516 -14.577 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.815 3.204 -15.660 1.00 52.42 H new ATOM 212 N TYR A 14 14.260 5.231 -17.354 1.00 40.12 N ATOM 213 CA TYR A 14 13.968 5.846 -18.643 1.00 1.43 C ATOM 214 C TYR A 14 14.826 7.088 -18.861 1.00 5.12 C ATOM 215 O TYR A 14 15.128 7.460 -19.996 1.00 14.41 O ATOM 216 CB TYR A 14 12.486 6.214 -18.732 1.00 3.20 C ATOM 217 CG TYR A 14 11.909 6.069 -20.122 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.830 4.825 -20.736 1.00 62.14 C ATOM 219 CD2 TYR A 14 11.441 7.175 -20.821 1.00 14.44 C ATOM 220 CE1 TYR A 14 11.304 4.688 -22.006 1.00 61.00 C ATOM 221 CE2 TYR A 14 10.912 7.047 -22.090 1.00 1.53 C ATOM 222 CZ TYR A 14 10.846 5.801 -22.679 1.00 12.13 C ATOM 223 OH TYR A 14 10.320 5.668 -23.943 1.00 1.44 O ATOM 0 H TYR A 14 13.439 5.055 -16.775 1.00 40.12 H new ATOM 0 HA TYR A 14 14.203 5.123 -19.424 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.922 5.583 -18.046 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.355 7.244 -18.399 1.00 3.20 H new ATOM 0 HD1 TYR A 14 12.186 3.951 -20.212 1.00 62.14 H new ATOM 0 HD2 TYR A 14 11.492 8.152 -20.364 1.00 14.44 H new ATOM 0 HE1 TYR A 14 11.252 3.714 -22.470 1.00 61.00 H new ATOM 0 HE2 TYR A 14 10.552 7.917 -22.619 1.00 1.53 H new ATOM 0 HH TYR A 14 10.043 6.547 -24.276 1.00 1.44 H new ATOM 233 N THR A 15 15.218 7.729 -17.763 1.00 35.31 N ATOM 234 CA THR A 15 16.041 8.929 -17.832 1.00 30.31 C ATOM 235 C THR A 15 17.505 8.580 -18.074 1.00 44.44 C ATOM 236 O THR A 15 18.230 9.326 -18.732 1.00 61.02 O ATOM 237 CB THR A 15 15.931 9.760 -16.539 1.00 14.15 C ATOM 238 OG1 THR A 15 14.593 10.246 -16.381 1.00 25.30 O ATOM 239 CG2 THR A 15 16.901 10.932 -16.565 1.00 35.54 C ATOM 0 H THR A 15 14.978 7.436 -16.816 1.00 35.31 H new ATOM 0 HA THR A 15 15.668 9.520 -18.669 1.00 30.31 H new ATOM 0 HB THR A 15 16.185 9.116 -15.697 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.088 9.634 -15.806 1.00 25.30 H new ATOM 0 HG21 THR A 15 16.805 11.504 -15.642 1.00 35.54 H new ATOM 0 HG22 THR A 15 17.921 10.558 -16.656 1.00 35.54 H new ATOM 0 HG23 THR A 15 16.673 11.574 -17.415 1.00 35.54 H new ATOM 247 N MET A 16 17.933 7.441 -17.540 1.00 43.32 N ATOM 248 CA MET A 16 19.311 6.992 -17.701 1.00 2.21 C ATOM 249 C MET A 16 19.520 6.359 -19.073 1.00 60.51 C ATOM 250 O MET A 16 20.653 6.167 -19.514 1.00 22.22 O ATOM 251 CB MET A 16 19.675 5.990 -16.604 1.00 42.52 C ATOM 252 CG MET A 16 21.137 5.575 -16.621 1.00 40.33 C ATOM 253 SD MET A 16 21.381 3.917 -17.288 1.00 55.53 S ATOM 254 CE MET A 16 21.833 3.018 -15.807 1.00 52.21 C ATOM 0 H MET A 16 17.346 6.812 -16.992 1.00 43.32 H new ATOM 0 HA MET A 16 19.962 7.862 -17.619 1.00 2.21 H new ATOM 0 HB2 MET A 16 19.441 6.426 -15.633 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.052 5.102 -16.713 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.706 6.289 -17.216 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.534 5.617 -15.607 1.00 40.33 H new ATOM 0 HE1 MET A 16 22.016 1.973 -16.057 1.00 52.21 H new ATOM 0 HE2 MET A 16 22.736 3.452 -15.379 1.00 52.21 H new ATOM 0 HE3 MET A 16 21.022 3.080 -15.082 1.00 52.21 H new ATOM 264 N VAL A 17 18.419 6.035 -19.744 1.00 42.42 N ATOM 265 CA VAL A 17 18.482 5.424 -21.067 1.00 40.45 C ATOM 266 C VAL A 17 18.689 6.477 -22.149 1.00 3.13 C ATOM 267 O VAL A 17 19.469 6.279 -23.082 1.00 4.12 O ATOM 268 CB VAL A 17 17.200 4.629 -21.379 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.399 3.756 -22.609 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.790 3.789 -20.179 1.00 51.33 C ATOM 0 H VAL A 17 17.473 6.185 -19.393 1.00 42.42 H new ATOM 0 HA VAL A 17 19.332 4.742 -21.061 1.00 40.45 H new ATOM 0 HB VAL A 17 16.397 5.335 -21.591 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.483 3.202 -22.814 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.642 4.384 -23.466 1.00 2.35 H new ATOM 0 HG13 VAL A 17 18.214 3.055 -22.430 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.883 3.234 -20.416 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.590 3.090 -19.934 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.604 4.441 -19.325 1.00 51.33 H new ATOM 280 N LEU A 18 17.988 7.598 -22.019 1.00 71.13 N ATOM 281 CA LEU A 18 18.096 8.685 -22.986 1.00 34.34 C ATOM 282 C LEU A 18 19.509 9.257 -23.007 1.00 3.44 C ATOM 283 O LEU A 18 20.021 9.637 -24.061 1.00 21.13 O ATOM 284 CB LEU A 18 17.091 9.790 -22.656 1.00 53.32 C ATOM 285 CG LEU A 18 15.678 9.327 -22.299 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.135 10.125 -21.124 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.756 9.453 -23.504 1.00 22.12 C ATOM 0 H LEU A 18 17.339 7.778 -21.253 1.00 71.13 H new ATOM 0 HA LEU A 18 17.872 8.282 -23.974 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.483 10.372 -21.822 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.026 10.462 -23.512 1.00 53.32 H new ATOM 0 HG LEU A 18 15.723 8.277 -22.008 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.129 9.781 -20.885 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.782 9.984 -20.258 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.104 11.183 -21.386 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.755 9.119 -23.232 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.717 10.494 -23.825 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.135 8.836 -24.319 1.00 22.12 H new ATOM 299 N HIS A 19 20.137 9.314 -21.837 1.00 65.10 N ATOM 300 CA HIS A 19 21.494 9.837 -21.721 1.00 14.04 C ATOM 301 C HIS A 19 22.522 8.758 -22.047 1.00 42.11 C ATOM 302 O HIS A 19 23.479 8.999 -22.783 1.00 73.04 O ATOM 303 CB HIS A 19 21.735 10.380 -20.312 1.00 72.13 C ATOM 304 CG HIS A 19 23.143 10.833 -20.078 1.00 73.04 C ATOM 305 ND1 HIS A 19 23.672 11.028 -18.820 1.00 61.42 N ATOM 306 CD2 HIS A 19 24.135 11.128 -20.951 1.00 34.51 C ATOM 307 CE1 HIS A 19 24.927 11.426 -18.928 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.233 11.493 -20.212 1.00 43.34 N ATOM 0 H HIS A 19 19.728 9.004 -20.955 1.00 65.10 H new ATOM 0 HA HIS A 19 21.607 10.649 -22.439 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.059 11.216 -20.133 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.485 9.607 -19.586 1.00 72.13 H new ATOM 0 HD2 HIS A 19 24.074 11.084 -22.028 1.00 34.51 H new ATOM 0 HE1 HIS A 19 25.590 11.657 -18.107 1.00 73.05 H new ATOM 0 HE2 HIS A 19 26.138 11.771 -20.592 1.00 43.34 H new ATOM 316 N LYS A 20 22.318 7.567 -21.493 1.00 41.52 N ATOM 317 CA LYS A 20 23.226 6.450 -21.724 1.00 33.23 C ATOM 318 C LYS A 20 24.674 6.867 -21.483 1.00 32.52 C ATOM 319 O LYS A 20 25.472 6.094 -20.953 1.00 22.35 O ATOM 320 CB LYS A 20 23.067 5.924 -23.152 1.00 45.13 C ATOM 321 CG LYS A 20 23.430 4.456 -23.303 1.00 11.12 C ATOM 322 CD LYS A 20 22.203 3.566 -23.203 1.00 31.21 C ATOM 323 CE LYS A 20 21.533 3.689 -21.843 1.00 51.30 C ATOM 324 NZ LYS A 20 22.405 3.182 -20.748 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.531 7.351 -20.881 1.00 41.52 H new ATOM 0 HA LYS A 20 22.973 5.657 -21.021 1.00 33.23 H new ATOM 0 HB2 LYS A 20 22.035 6.069 -23.471 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.693 6.515 -23.820 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.918 4.298 -24.265 1.00 11.12 H new ATOM 0 HG3 LYS A 20 24.148 4.176 -22.532 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.493 3.835 -23.985 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.490 2.529 -23.376 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.283 4.733 -21.654 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.596 3.133 -21.848 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 21.966 2.345 -20.314 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 23.335 2.924 -21.136 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 22.524 3.923 -20.028 1.00 52.12 H new