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 86:sc= 1.27 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= -3.14! (180deg=-3.81!) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 11.940 3.926 -9.761 1.00 41.22 N ATOM 119 CA LEU A 9 12.447 2.661 -10.280 1.00 33.02 C ATOM 120 C LEU A 9 12.030 2.462 -11.733 1.00 64.03 C ATOM 121 O LEU A 9 12.459 1.512 -12.389 1.00 4.54 O ATOM 122 CB LEU A 9 11.938 1.497 -9.428 1.00 73.34 C ATOM 123 CG LEU A 9 12.478 0.113 -9.791 1.00 72.30 C ATOM 124 CD1 LEU A 9 13.996 0.094 -9.708 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.879 -0.949 -8.880 1.00 22.44 C ATOM 0 HA LEU A 9 13.536 2.688 -10.234 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.186 1.700 -8.386 1.00 73.34 H new ATOM 0 HB3 LEU A 9 10.851 1.470 -9.497 1.00 73.34 H new ATOM 0 HG LEU A 9 12.188 -0.111 -10.817 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.362 -0.899 -9.970 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.408 0.827 -10.402 1.00 3.40 H new ATOM 0 HD13 LEU A 9 14.308 0.340 -8.693 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.274 -1.927 -9.153 1.00 22.44 H new ATOM 0 HD22 LEU A 9 12.138 -0.729 -7.845 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.795 -0.953 -8.989 1.00 22.44 H new ATOM 137 N TYR A 10 11.193 3.365 -12.232 1.00 22.31 N ATOM 138 CA TYR A 10 10.718 3.289 -13.608 1.00 55.32 C ATOM 139 C TYR A 10 11.016 4.583 -14.360 1.00 11.10 C ATOM 140 O TYR A 10 10.978 4.623 -15.590 1.00 52.53 O ATOM 141 CB TYR A 10 9.216 3.005 -13.636 1.00 43.31 C ATOM 142 CG TYR A 10 8.813 1.976 -14.669 1.00 12.41 C ATOM 143 CD1 TYR A 10 9.282 0.670 -14.596 1.00 64.43 C ATOM 144 CD2 TYR A 10 7.965 2.310 -15.717 1.00 30.34 C ATOM 145 CE1 TYR A 10 8.918 -0.273 -15.537 1.00 12.11 C ATOM 146 CE2 TYR A 10 7.594 1.373 -16.662 1.00 2.40 C ATOM 147 CZ TYR A 10 8.073 0.083 -16.568 1.00 55.12 C ATOM 148 OH TYR A 10 7.707 -0.853 -17.508 1.00 62.03 O ATOM 0 H TYR A 10 10.830 4.158 -11.704 1.00 22.31 H new ATOM 0 HA TYR A 10 11.245 2.473 -14.103 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.901 2.661 -12.651 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.683 3.935 -13.834 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.942 0.388 -13.790 1.00 64.43 H new ATOM 0 HD2 TYR A 10 7.589 3.320 -15.795 1.00 30.34 H new ATOM 0 HE1 TYR A 10 9.293 -1.283 -15.466 1.00 12.11 H new ATOM 0 HE2 TYR A 10 6.933 1.649 -17.470 1.00 2.40 H new ATOM 0 HH TYR A 10 7.108 -0.440 -18.165 1.00 62.03 H new ATOM 158 N ARG A 11 11.313 5.640 -13.610 1.00 51.14 N ATOM 159 CA ARG A 11 11.618 6.936 -14.204 1.00 2.03 C ATOM 160 C ARG A 11 13.113 7.232 -14.127 1.00 11.24 C ATOM 161 O ARG A 11 13.654 7.841 -15.048 1.00 52.32 O ATOM 162 CB ARG A 11 10.832 8.042 -13.497 1.00 12.05 C ATOM 163 CG ARG A 11 10.310 9.115 -14.438 1.00 70.22 C ATOM 164 CD ARG A 11 10.051 10.422 -13.705 1.00 35.12 C ATOM 165 NE ARG A 11 10.617 11.568 -14.412 1.00 62.10 N ATOM 166 CZ ARG A 11 10.528 12.819 -13.974 1.00 1.24 C ATOM 167 NH1 ARG A 11 9.901 13.083 -12.836 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 11.068 13.808 -14.674 1.00 52.13 N ATOM 0 H ARG A 11 11.349 5.624 -12.591 1.00 51.14 H new ATOM 0 HA ARG A 11 11.325 6.904 -15.253 1.00 2.03 H new ATOM 0 HB2 ARG A 11 9.991 7.596 -12.966 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.471 8.508 -12.747 1.00 12.05 H new ATOM 0 HG2 ARG A 11 11.032 9.282 -15.237 1.00 70.22 H new ATOM 0 HG3 ARG A 11 9.388 8.771 -14.908 1.00 70.22 H new ATOM 0 HD2 ARG A 11 8.977 10.564 -13.586 1.00 35.12 H new ATOM 0 HD3 ARG A 11 10.478 10.367 -12.704 1.00 35.12 H new ATOM 0 HE ARG A 11 11.107 11.398 -15.290 1.00 62.10 H new ATOM 0 HH11 ARG A 11 9.486 12.325 -12.295 1.00 31.00 H new ATOM 0 HH12 ARG A 11 9.834 14.044 -12.502 1.00 31.00 H new ATOM 0 HH21 ARG A 11 11.552 13.608 -15.549 1.00 52.13 H new ATOM 0 HH22 ARG A 11 10.999 14.768 -14.337 1.00 52.13 H new ATOM 202 N ALA A 13 15.172 5.111 -14.201 1.00 63.10 N ATOM 203 CA ALA A 13 15.570 4.123 -15.195 1.00 71.44 C ATOM 204 C ALA A 13 15.370 4.655 -16.610 1.00 45.52 C ATOM 205 O ALA A 13 16.330 4.820 -17.363 1.00 13.03 O ATOM 206 CB ALA A 13 14.789 2.832 -15.000 1.00 52.42 C ATOM 0 HA ALA A 13 16.632 3.917 -15.059 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.097 2.103 -15.750 1.00 52.42 H new ATOM 0 HB2 ALA A 13 14.987 2.434 -14.005 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.723 3.032 -15.106 1.00 52.42 H new ATOM 212 N TYR A 14 14.118 4.922 -16.965 1.00 40.12 N ATOM 213 CA TYR A 14 13.792 5.433 -18.291 1.00 1.43 C ATOM 214 C TYR A 14 14.643 6.653 -18.629 1.00 5.12 C ATOM 215 O TYR A 14 14.913 6.933 -19.798 1.00 14.41 O ATOM 216 CB TYR A 14 12.308 5.793 -18.371 1.00 3.20 C ATOM 217 CG TYR A 14 11.695 5.540 -19.729 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.610 4.253 -20.246 1.00 62.14 C ATOM 219 CD2 TYR A 14 11.200 6.587 -20.497 1.00 14.44 C ATOM 220 CE1 TYR A 14 11.051 4.016 -21.487 1.00 61.00 C ATOM 221 CE2 TYR A 14 10.638 6.360 -21.738 1.00 1.53 C ATOM 222 CZ TYR A 14 10.567 5.073 -22.229 1.00 12.13 C ATOM 223 OH TYR A 14 10.008 4.841 -23.465 1.00 1.44 O ATOM 0 H TYR A 14 13.312 4.793 -16.353 1.00 40.12 H new ATOM 0 HA TYR A 14 14.008 4.650 -19.018 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.763 5.218 -17.623 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.184 6.846 -18.116 1.00 3.20 H new ATOM 0 HD1 TYR A 14 11.988 3.423 -19.667 1.00 62.14 H new ATOM 0 HD2 TYR A 14 11.256 7.596 -20.117 1.00 14.44 H new ATOM 0 HE1 TYR A 14 10.993 3.009 -21.874 1.00 61.00 H new ATOM 0 HE2 TYR A 14 10.256 7.185 -22.321 1.00 1.53 H new ATOM 0 HH TYR A 14 9.715 5.690 -23.856 1.00 1.44 H new ATOM 233 N THR A 15 15.063 7.377 -17.597 1.00 35.31 N ATOM 234 CA THR A 15 15.883 8.568 -17.782 1.00 30.31 C ATOM 235 C THR A 15 17.341 8.199 -18.032 1.00 44.44 C ATOM 236 O THR A 15 18.050 8.892 -18.761 1.00 61.02 O ATOM 237 CB THR A 15 15.803 9.501 -16.558 1.00 14.15 C ATOM 238 OG1 THR A 15 14.468 9.992 -16.403 1.00 25.30 O ATOM 239 CG2 THR A 15 16.766 10.670 -16.705 1.00 35.54 C ATOM 0 H THR A 15 14.849 7.160 -16.624 1.00 35.31 H new ATOM 0 HA THR A 15 15.489 9.090 -18.654 1.00 30.31 H new ATOM 0 HB THR A 15 16.084 8.929 -15.674 1.00 14.15 H new ATOM 0 HG1 THR A 15 13.943 9.352 -15.878 1.00 25.30 H new ATOM 0 HG21 THR A 15 16.692 11.315 -15.829 1.00 35.54 H new ATOM 0 HG22 THR A 15 17.785 10.293 -16.793 1.00 35.54 H new ATOM 0 HG23 THR A 15 16.512 11.241 -17.598 1.00 35.54 H new ATOM 247 N MET A 16 17.782 7.104 -17.422 1.00 43.32 N ATOM 248 CA MET A 16 19.156 6.642 -17.581 1.00 2.21 C ATOM 249 C MET A 16 19.333 5.909 -18.907 1.00 60.51 C ATOM 250 O MET A 16 20.456 5.691 -19.361 1.00 22.22 O ATOM 251 CB MET A 16 19.545 5.723 -16.421 1.00 42.52 C ATOM 252 CG MET A 16 20.141 6.463 -15.234 1.00 40.33 C ATOM 253 SD MET A 16 21.121 5.389 -14.168 1.00 55.53 S ATOM 254 CE MET A 16 21.020 6.271 -12.613 1.00 52.21 C ATOM 0 H MET A 16 17.208 6.520 -16.813 1.00 43.32 H new ATOM 0 HA MET A 16 19.809 7.515 -17.579 1.00 2.21 H new ATOM 0 HB2 MET A 16 18.663 5.174 -16.091 1.00 42.52 H new ATOM 0 HB3 MET A 16 20.264 4.986 -16.778 1.00 42.52 H new ATOM 0 HG2 MET A 16 20.767 7.278 -15.596 1.00 40.33 H new ATOM 0 HG3 MET A 16 19.338 6.913 -14.650 1.00 40.33 H new ATOM 0 HE1 MET A 16 21.579 5.729 -11.850 1.00 52.21 H new ATOM 0 HE2 MET A 16 21.442 7.269 -12.733 1.00 52.21 H new ATOM 0 HE3 MET A 16 19.977 6.353 -12.308 1.00 52.21 H new ATOM 264 N VAL A 17 18.218 5.531 -19.523 1.00 42.42 N ATOM 265 CA VAL A 17 18.251 4.823 -20.797 1.00 40.45 C ATOM 266 C VAL A 17 18.424 5.794 -21.960 1.00 3.13 C ATOM 267 O VAL A 17 19.176 5.527 -22.899 1.00 4.12 O ATOM 268 CB VAL A 17 16.967 4.001 -21.016 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.148 3.024 -22.168 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.580 3.269 -19.740 1.00 51.33 C ATOM 0 H VAL A 17 17.280 5.703 -19.160 1.00 42.42 H new ATOM 0 HA VAL A 17 19.105 4.146 -20.761 1.00 40.45 H new ATOM 0 HB VAL A 17 16.158 4.684 -21.275 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.231 2.452 -22.308 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.374 3.575 -23.081 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.969 2.343 -21.942 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.671 2.693 -19.912 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.386 2.596 -19.448 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.406 3.993 -18.944 1.00 51.33 H new ATOM 280 N LEU A 18 17.725 6.921 -21.892 1.00 71.13 N ATOM 281 CA LEU A 18 17.801 7.934 -22.940 1.00 34.34 C ATOM 282 C LEU A 18 19.209 8.514 -23.034 1.00 3.44 C ATOM 283 O LEU A 18 19.690 8.829 -24.123 1.00 21.13 O ATOM 284 CB LEU A 18 16.793 9.052 -22.670 1.00 53.32 C ATOM 285 CG LEU A 18 15.389 8.605 -22.259 1.00 33.21 C ATOM 286 CD1 LEU A 18 14.851 9.493 -21.149 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.453 8.620 -23.458 1.00 22.12 C ATOM 0 H LEU A 18 17.099 7.157 -21.122 1.00 71.13 H new ATOM 0 HA LEU A 18 17.559 7.458 -23.890 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.193 9.693 -21.884 1.00 53.32 H new ATOM 0 HB3 LEU A 18 16.710 9.664 -23.568 1.00 53.32 H new ATOM 0 HG LEU A 18 15.448 7.584 -21.883 1.00 33.21 H new ATOM 0 HD11 LEU A 18 13.851 9.160 -20.869 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.510 9.432 -20.283 1.00 43.10 H new ATOM 0 HD13 LEU A 18 14.806 10.525 -21.498 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.459 8.299 -23.147 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.398 9.630 -23.864 1.00 22.12 H new ATOM 0 HD23 LEU A 18 14.831 7.941 -24.223 1.00 22.12 H new ATOM 299 N HIS A 19 19.864 8.652 -21.886 1.00 65.10 N ATOM 300 CA HIS A 19 21.218 9.193 -21.839 1.00 14.04 C ATOM 301 C HIS A 19 22.250 8.096 -22.086 1.00 42.11 C ATOM 302 O HIS A 19 23.243 8.308 -22.783 1.00 73.04 O ATOM 303 CB HIS A 19 21.478 9.858 -20.487 1.00 72.13 C ATOM 304 CG HIS A 19 22.885 10.345 -20.320 1.00 73.04 C ATOM 305 ND1 HIS A 19 23.499 11.193 -21.217 1.00 61.42 N ATOM 306 CD2 HIS A 19 23.797 10.100 -19.350 1.00 34.51 C ATOM 307 CE1 HIS A 19 24.730 11.447 -20.807 1.00 73.05 C ATOM 308 NE2 HIS A 19 24.935 10.796 -19.677 1.00 43.34 N ATOM 0 H HIS A 19 19.480 8.397 -20.976 1.00 65.10 H new ATOM 0 HA HIS A 19 21.312 9.940 -22.627 1.00 14.04 H new ATOM 0 HB2 HIS A 19 20.795 10.699 -20.367 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.251 9.147 -19.692 1.00 72.13 H new ATOM 0 HD2 HIS A 19 23.656 9.474 -18.481 1.00 34.51 H new ATOM 0 HE1 HIS A 19 25.446 12.079 -21.311 1.00 73.05 H new ATOM 0 HE2 HIS A 19 25.799 10.808 -19.135 1.00 43.34 H new ATOM 316 N LYS A 20 22.009 6.923 -21.510 1.00 41.52 N ATOM 317 CA LYS A 20 22.916 5.792 -21.668 1.00 33.23 C ATOM 318 C LYS A 20 24.361 6.217 -21.431 1.00 32.52 C ATOM 319 O LYS A 20 25.217 5.391 -21.113 1.00 22.35 O ATOM 320 CB LYS A 20 22.773 5.189 -23.067 1.00 45.13 C ATOM 321 CG LYS A 20 23.189 3.730 -23.145 1.00 11.12 C ATOM 322 CD LYS A 20 21.994 2.801 -23.005 1.00 31.21 C ATOM 323 CE LYS A 20 21.282 3.004 -21.677 1.00 51.30 C ATOM 324 NZ LYS A 20 20.164 2.038 -21.493 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.193 6.731 -20.929 1.00 41.52 H new ATOM 0 HA LYS A 20 22.651 5.039 -20.926 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.736 5.280 -23.389 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.376 5.768 -23.767 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.687 3.543 -24.096 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.913 3.514 -22.359 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.296 2.978 -23.824 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.325 1.766 -23.087 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.996 2.892 -20.861 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.895 4.022 -21.624 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 19.651 2.263 -20.617 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 19.513 2.103 -22.301 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 20.546 1.073 -21.432 1.00 52.12 H new