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 80:sc= 1.29 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+ -115:sc= -0.331 (180deg=-0.481) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 12.135 3.400 -10.131 1.00 41.22 N ATOM 119 CA LEU A 9 12.589 2.188 -10.804 1.00 33.02 C ATOM 120 C LEU A 9 12.120 2.162 -12.255 1.00 64.03 C ATOM 121 O LEU A 9 12.475 1.262 -13.017 1.00 4.54 O ATOM 122 CB LEU A 9 12.075 0.950 -10.067 1.00 73.34 C ATOM 123 CG LEU A 9 12.599 -0.396 -10.570 1.00 72.30 C ATOM 124 CD1 LEU A 9 13.477 -1.054 -9.517 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.443 -1.310 -10.951 1.00 22.44 C ATOM 0 HA LEU A 9 13.679 2.183 -10.795 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.333 1.046 -9.012 1.00 73.34 H new ATOM 0 HB3 LEU A 9 10.987 0.940 -10.130 1.00 73.34 H new ATOM 0 HG LEU A 9 13.204 -0.219 -11.459 1.00 72.30 H new ATOM 0 HD11 LEU A 9 13.841 -2.010 -9.892 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.324 -0.406 -9.293 1.00 3.40 H new ATOM 0 HD13 LEU A 9 12.896 -1.218 -8.609 1.00 3.40 H new ATOM 0 HD21 LEU A 9 11.835 -2.263 -11.307 1.00 22.44 H new ATOM 0 HD22 LEU A 9 10.811 -1.480 -10.079 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.854 -0.842 -11.740 1.00 22.44 H new ATOM 137 N TYR A 10 11.322 3.155 -12.631 1.00 22.31 N ATOM 138 CA TYR A 10 10.804 3.246 -13.991 1.00 55.32 C ATOM 139 C TYR A 10 11.135 4.600 -14.611 1.00 11.10 C ATOM 140 O TYR A 10 11.076 4.769 -15.829 1.00 52.53 O ATOM 141 CB TYR A 10 9.290 3.025 -13.998 1.00 43.31 C ATOM 142 CG TYR A 10 8.838 1.963 -14.974 1.00 12.41 C ATOM 143 CD1 TYR A 10 8.921 0.614 -14.651 1.00 64.43 C ATOM 144 CD2 TYR A 10 8.328 2.307 -16.220 1.00 30.34 C ATOM 145 CE1 TYR A 10 8.510 -0.361 -15.540 1.00 12.11 C ATOM 146 CE2 TYR A 10 7.912 1.340 -17.114 1.00 2.40 C ATOM 147 CZ TYR A 10 8.006 0.007 -16.770 1.00 55.12 C ATOM 148 OH TYR A 10 7.594 -0.959 -17.659 1.00 62.03 O ATOM 0 H TYR A 10 11.020 3.908 -12.013 1.00 22.31 H new ATOM 0 HA TYR A 10 11.281 2.468 -14.587 1.00 55.32 H new ATOM 0 HB2 TYR A 10 8.967 2.746 -12.995 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.795 3.965 -14.242 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.314 0.322 -13.688 1.00 64.43 H new ATOM 0 HD2 TYR A 10 8.256 3.349 -16.494 1.00 30.34 H new ATOM 0 HE1 TYR A 10 8.583 -1.405 -15.273 1.00 12.11 H new ATOM 0 HE2 TYR A 10 7.515 1.626 -18.077 1.00 2.40 H new ATOM 0 HH TYR A 10 7.265 -0.532 -18.477 1.00 62.03 H new ATOM 158 N ARG A 11 11.483 5.562 -13.763 1.00 51.14 N ATOM 159 CA ARG A 11 11.823 6.902 -14.225 1.00 2.03 C ATOM 160 C ARG A 11 13.329 7.136 -14.154 1.00 11.24 C ATOM 161 O ARG A 11 13.874 7.821 -15.018 1.00 52.32 O ATOM 162 CB ARG A 11 11.093 7.954 -13.389 1.00 12.05 C ATOM 163 CG ARG A 11 10.373 9.002 -14.222 1.00 70.22 C ATOM 164 CD ARG A 11 10.480 10.383 -13.595 1.00 35.12 C ATOM 165 NE ARG A 11 9.327 10.694 -12.755 1.00 62.10 N ATOM 166 CZ ARG A 11 9.311 11.679 -11.864 1.00 1.24 C ATOM 167 NH1 ARG A 11 10.380 12.445 -11.698 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 8.223 11.900 -11.137 1.00 52.13 N ATOM 0 H ARG A 11 11.537 5.438 -12.752 1.00 51.14 H new ATOM 0 HA ARG A 11 11.507 6.991 -15.264 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.370 7.455 -12.744 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.812 8.451 -12.738 1.00 12.05 H new ATOM 0 HG2 ARG A 11 10.796 9.024 -15.226 1.00 70.22 H new ATOM 0 HG3 ARG A 11 9.323 8.728 -14.324 1.00 70.22 H new ATOM 0 HD2 ARG A 11 11.390 10.440 -12.997 1.00 35.12 H new ATOM 0 HD3 ARG A 11 10.568 11.132 -14.382 1.00 35.12 H new ATOM 0 HE ARG A 11 8.488 10.124 -12.858 1.00 62.10 H new ATOM 0 HH11 ARG A 11 11.218 12.279 -12.255 1.00 31.00 H new ATOM 0 HH12 ARG A 11 10.365 13.201 -11.013 1.00 31.00 H new ATOM 0 HH21 ARG A 11 7.398 11.313 -11.262 1.00 52.13 H new ATOM 0 HH22 ARG A 11 8.212 12.657 -10.453 1.00 52.13 H new ATOM 202 N ALA A 13 15.315 4.964 -14.500 1.00 63.10 N ATOM 203 CA ALA A 13 15.658 4.078 -15.605 1.00 71.44 C ATOM 204 C ALA A 13 15.447 4.769 -16.949 1.00 45.52 C ATOM 205 O ALA A 13 16.396 4.985 -17.703 1.00 13.03 O ATOM 206 CB ALA A 13 14.836 2.800 -15.532 1.00 52.42 C ATOM 0 HA ALA A 13 16.714 3.823 -15.519 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.103 2.148 -16.364 1.00 52.42 H new ATOM 0 HB2 ALA A 13 15.040 2.290 -14.591 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.776 3.046 -15.589 1.00 52.42 H new ATOM 212 N TYR A 14 14.198 5.112 -17.242 1.00 40.12 N ATOM 213 CA TYR A 14 13.862 5.775 -18.496 1.00 1.43 C ATOM 214 C TYR A 14 14.747 6.998 -18.720 1.00 5.12 C ATOM 215 O TYR A 14 15.003 7.395 -19.857 1.00 14.41 O ATOM 216 CB TYR A 14 12.390 6.190 -18.500 1.00 3.20 C ATOM 217 CG TYR A 14 11.740 6.106 -19.862 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.595 4.885 -20.510 1.00 62.14 C ATOM 219 CD2 TYR A 14 11.271 7.247 -20.502 1.00 14.44 C ATOM 220 CE1 TYR A 14 11.002 4.804 -21.756 1.00 61.00 C ATOM 221 CE2 TYR A 14 10.676 7.174 -21.746 1.00 1.53 C ATOM 222 CZ TYR A 14 10.544 5.951 -22.369 1.00 12.13 C ATOM 223 OH TYR A 14 9.953 5.873 -23.609 1.00 1.44 O ATOM 0 H TYR A 14 13.401 4.942 -16.628 1.00 40.12 H new ATOM 0 HA TYR A 14 14.036 5.069 -19.308 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.841 5.555 -17.805 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.309 7.212 -18.130 1.00 3.20 H new ATOM 0 HD1 TYR A 14 11.952 3.985 -20.032 1.00 62.14 H new ATOM 0 HD2 TYR A 14 11.374 8.207 -20.018 1.00 14.44 H new ATOM 0 HE1 TYR A 14 10.898 3.848 -22.247 1.00 61.00 H new ATOM 0 HE2 TYR A 14 10.316 8.070 -22.229 1.00 1.53 H new ATOM 0 HH TYR A 14 9.685 6.769 -23.901 1.00 1.44 H new ATOM 233 N THR A 15 15.212 7.592 -17.625 1.00 35.31 N ATOM 234 CA THR A 15 16.068 8.769 -17.700 1.00 30.31 C ATOM 235 C THR A 15 17.506 8.384 -18.027 1.00 44.44 C ATOM 236 O THR A 15 18.221 9.129 -18.697 1.00 61.02 O ATOM 237 CB THR A 15 16.049 9.562 -16.379 1.00 14.15 C ATOM 238 OG1 THR A 15 14.736 10.079 -16.137 1.00 25.30 O ATOM 239 CG2 THR A 15 17.051 10.706 -16.420 1.00 35.54 C ATOM 0 H THR A 15 15.010 7.277 -16.676 1.00 35.31 H new ATOM 0 HA THR A 15 15.673 9.397 -18.499 1.00 30.31 H new ATOM 0 HB THR A 15 16.327 8.886 -15.571 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.170 9.372 -15.763 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.019 11.251 -15.477 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.053 10.306 -16.575 1.00 35.54 H new ATOM 0 HG23 THR A 15 16.799 11.381 -17.238 1.00 35.54 H new ATOM 247 N MET A 16 17.924 7.215 -17.551 1.00 43.32 N ATOM 248 CA MET A 16 19.277 6.731 -17.796 1.00 2.21 C ATOM 249 C MET A 16 19.397 6.136 -19.196 1.00 60.51 C ATOM 250 O MET A 16 20.500 5.928 -19.700 1.00 22.22 O ATOM 251 CB MET A 16 19.664 5.684 -16.750 1.00 42.52 C ATOM 252 CG MET A 16 21.164 5.463 -16.637 1.00 40.33 C ATOM 253 SD MET A 16 21.693 5.136 -14.945 1.00 55.53 S ATOM 254 CE MET A 16 23.280 4.357 -15.230 1.00 52.21 C ATOM 0 H MET A 16 17.345 6.586 -16.994 1.00 43.32 H new ATOM 0 HA MET A 16 19.958 7.579 -17.721 1.00 2.21 H new ATOM 0 HB2 MET A 16 19.276 5.992 -15.779 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.183 4.738 -17.000 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.453 4.625 -17.272 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.686 6.343 -17.013 1.00 40.33 H new ATOM 0 HE1 MET A 16 23.734 4.095 -14.274 1.00 52.21 H new ATOM 0 HE2 MET A 16 23.141 3.454 -15.825 1.00 52.21 H new ATOM 0 HE3 MET A 16 23.933 5.047 -15.765 1.00 52.21 H new ATOM 264 N VAL A 17 18.254 5.864 -19.818 1.00 42.42 N ATOM 265 CA VAL A 17 18.231 5.294 -21.160 1.00 40.45 C ATOM 266 C VAL A 17 18.417 6.375 -22.219 1.00 3.13 C ATOM 267 O VAL A 17 19.132 6.179 -23.203 1.00 4.12 O ATOM 268 CB VAL A 17 16.912 4.547 -21.430 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.024 3.702 -22.690 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.532 3.687 -20.234 1.00 51.33 C ATOM 0 H VAL A 17 17.332 6.029 -19.414 1.00 42.42 H new ATOM 0 HA VAL A 17 19.058 4.587 -21.218 1.00 40.45 H new ATOM 0 HB VAL A 17 16.123 5.284 -21.584 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.082 3.182 -22.864 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.246 4.346 -23.541 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.825 2.972 -22.569 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.597 3.166 -20.443 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.320 2.957 -20.046 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.406 4.320 -19.356 1.00 51.33 H new ATOM 280 N LEU A 18 17.769 7.516 -22.012 1.00 71.13 N ATOM 281 CA LEU A 18 17.863 8.629 -22.950 1.00 34.34 C ATOM 282 C LEU A 18 19.284 9.181 -23.000 1.00 3.44 C ATOM 283 O LEU A 18 19.763 9.598 -24.055 1.00 21.13 O ATOM 284 CB LEU A 18 16.887 9.739 -22.553 1.00 53.32 C ATOM 285 CG LEU A 18 15.482 9.286 -22.155 1.00 33.21 C ATOM 286 CD1 LEU A 18 14.992 10.067 -20.945 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.519 9.448 -23.322 1.00 22.12 C ATOM 0 H LEU A 18 17.173 7.695 -21.204 1.00 71.13 H new ATOM 0 HA LEU A 18 17.601 8.259 -23.942 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.318 10.293 -21.719 1.00 53.32 H new ATOM 0 HB3 LEU A 18 16.800 10.435 -23.388 1.00 53.32 H new ATOM 0 HG LEU A 18 15.524 8.230 -21.888 1.00 33.21 H new ATOM 0 HD11 LEU A 18 13.991 9.731 -20.676 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.668 9.900 -20.106 1.00 43.10 H new ATOM 0 HD13 LEU A 18 14.966 11.130 -21.184 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.524 9.121 -23.021 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.482 10.496 -23.620 1.00 22.12 H new ATOM 0 HD23 LEU A 18 14.861 8.844 -24.162 1.00 22.12 H new ATOM 299 N HIS A 19 19.956 9.178 -21.853 1.00 65.10 N ATOM 300 CA HIS A 19 21.324 9.675 -21.767 1.00 14.04 C ATOM 301 C HIS A 19 22.323 8.585 -22.146 1.00 42.11 C ATOM 302 O HIS A 19 23.285 8.836 -22.872 1.00 73.04 O ATOM 303 CB HIS A 19 21.617 10.182 -20.354 1.00 72.13 C ATOM 304 CG HIS A 19 23.048 10.572 -20.143 1.00 73.04 C ATOM 305 ND1 HIS A 19 23.734 11.409 -20.997 1.00 61.42 N ATOM 306 CD2 HIS A 19 23.921 10.235 -19.165 1.00 34.51 C ATOM 307 CE1 HIS A 19 24.969 11.569 -20.555 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.108 10.867 -19.444 1.00 43.34 N ATOM 0 H HIS A 19 19.575 8.837 -20.970 1.00 65.10 H new ATOM 0 HA HIS A 19 21.429 10.501 -22.471 1.00 14.04 H new ATOM 0 HB2 HIS A 19 20.980 11.042 -20.146 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.351 9.407 -19.636 1.00 72.13 H new ATOM 0 HD2 HIS A 19 23.721 9.590 -18.322 1.00 34.51 H new ATOM 0 HE1 HIS A 19 25.734 12.171 -21.022 1.00 73.05 H new ATOM 0 HE2 HIS A 19 25.959 10.805 -18.885 1.00 43.34 H new ATOM 316 N LYS A 20 22.088 7.375 -21.650 1.00 41.52 N ATOM 317 CA LYS A 20 22.966 6.247 -21.936 1.00 33.23 C ATOM 318 C LYS A 20 24.427 6.624 -21.715 1.00 32.52 C ATOM 319 O LYS A 20 24.922 6.597 -20.588 1.00 22.35 O ATOM 320 CB LYS A 20 22.763 5.769 -23.376 1.00 45.13 C ATOM 321 CG LYS A 20 23.096 4.302 -23.582 1.00 11.12 C ATOM 322 CD LYS A 20 21.856 3.429 -23.484 1.00 31.21 C ATOM 323 CE LYS A 20 21.217 3.523 -22.107 1.00 51.30 C ATOM 324 NZ LYS A 20 22.101 2.966 -21.046 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.296 7.150 -21.048 1.00 41.52 H new ATOM 0 HA LYS A 20 22.711 5.438 -21.252 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.726 5.942 -23.665 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.383 6.371 -24.041 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.561 4.167 -24.559 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.825 3.985 -22.836 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.135 3.733 -24.243 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.122 2.393 -23.693 1.00 31.21 H new ATOM 0 HE2 LYS A 20 20.992 4.565 -21.882 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.269 2.985 -22.109 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 21.654 2.125 -20.628 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 23.017 2.702 -21.461 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 22.250 3.682 -20.307 1.00 52.12 H new