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 84:sc= 1.08 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+ -172:sc= -3.07! (180deg=-3.93!) USER MOD ----------------------------------------------------------------- ATOM 118 N LEU A 9 12.276 3.455 -10.272 1.00 41.22 N ATOM 119 CA LEU A 9 12.687 2.274 -11.023 1.00 33.02 C ATOM 120 C LEU A 9 12.207 2.353 -12.469 1.00 64.03 C ATOM 121 O LEU A 9 12.540 1.500 -13.292 1.00 4.54 O ATOM 122 CB LEU A 9 12.140 1.008 -10.361 1.00 73.34 C ATOM 123 CG LEU A 9 12.604 -0.319 -10.963 1.00 72.30 C ATOM 124 CD1 LEU A 9 14.121 -0.414 -10.941 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.983 -1.490 -10.216 1.00 22.44 C ATOM 0 HA LEU A 9 13.776 2.235 -11.023 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.419 1.023 -9.308 1.00 73.34 H new ATOM 0 HB3 LEU A 9 11.051 1.042 -10.403 1.00 73.34 H new ATOM 0 HG LEU A 9 12.273 -0.360 -12.001 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.432 -1.365 -11.373 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.545 0.405 -11.522 1.00 3.40 H new ATOM 0 HD13 LEU A 9 14.475 -0.350 -9.912 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.324 -2.426 -10.658 1.00 22.44 H new ATOM 0 HD22 LEU A 9 12.282 -1.453 -9.169 1.00 22.44 H new ATOM 0 HD23 LEU A 9 10.897 -1.431 -10.285 1.00 22.44 H new ATOM 137 N TYR A 10 11.427 3.384 -12.772 1.00 22.31 N ATOM 138 CA TYR A 10 10.901 3.576 -14.118 1.00 55.32 C ATOM 139 C TYR A 10 11.243 4.966 -14.644 1.00 11.10 C ATOM 140 O TYR A 10 11.174 5.221 -15.847 1.00 52.53 O ATOM 141 CB TYR A 10 9.385 3.373 -14.130 1.00 43.31 C ATOM 142 CG TYR A 10 8.944 2.148 -14.899 1.00 12.41 C ATOM 143 CD1 TYR A 10 9.073 2.088 -16.281 1.00 30.34 C ATOM 144 CD2 TYR A 10 8.399 1.051 -14.244 1.00 64.43 C ATOM 145 CE1 TYR A 10 8.670 0.971 -16.988 1.00 2.40 C ATOM 146 CE2 TYR A 10 7.995 -0.071 -14.942 1.00 12.11 C ATOM 147 CZ TYR A 10 8.132 -0.105 -16.314 1.00 55.12 C ATOM 148 OH TYR A 10 7.732 -1.220 -17.015 1.00 62.03 O ATOM 0 H TYR A 10 11.145 4.100 -12.103 1.00 22.31 H new ATOM 0 HA TYR A 10 11.365 2.836 -14.770 1.00 55.32 H new ATOM 0 HB2 TYR A 10 9.029 3.294 -13.103 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.912 4.254 -14.564 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.495 2.928 -16.812 1.00 30.34 H new ATOM 0 HD2 TYR A 10 8.289 1.075 -13.170 1.00 64.43 H new ATOM 0 HE1 TYR A 10 8.776 0.941 -18.062 1.00 2.40 H new ATOM 0 HE2 TYR A 10 7.575 -0.916 -14.417 1.00 12.11 H new ATOM 0 HH TYR A 10 7.376 -1.888 -16.392 1.00 62.03 H new ATOM 158 N ARG A 11 11.614 5.861 -13.734 1.00 51.14 N ATOM 159 CA ARG A 11 11.967 7.226 -14.105 1.00 2.03 C ATOM 160 C ARG A 11 13.476 7.439 -14.024 1.00 11.24 C ATOM 161 O ARG A 11 14.027 8.162 -14.852 1.00 52.32 O ATOM 162 CB ARG A 11 11.251 8.226 -13.195 1.00 12.05 C ATOM 163 CG ARG A 11 10.299 9.151 -13.936 1.00 70.22 C ATOM 164 CD ARG A 11 9.131 8.385 -14.536 1.00 35.12 C ATOM 165 NE ARG A 11 8.013 9.264 -14.868 1.00 62.10 N ATOM 166 CZ ARG A 11 6.944 8.868 -15.550 1.00 1.24 C ATOM 167 NH1 ARG A 11 6.849 7.614 -15.970 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 5.967 9.726 -15.813 1.00 52.13 N ATOM 0 H ARG A 11 11.678 5.665 -12.735 1.00 51.14 H new ATOM 0 HA ARG A 11 11.649 7.389 -15.135 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.694 7.678 -12.435 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.996 8.827 -12.673 1.00 12.05 H new ATOM 0 HG2 ARG A 11 9.923 9.912 -13.252 1.00 70.22 H new ATOM 0 HG3 ARG A 11 10.838 9.672 -14.727 1.00 70.22 H new ATOM 0 HD2 ARG A 11 9.462 7.864 -15.435 1.00 35.12 H new ATOM 0 HD3 ARG A 11 8.797 7.623 -13.831 1.00 35.12 H new ATOM 0 HE ARG A 11 8.055 10.235 -14.559 1.00 62.10 H new ATOM 0 HH11 ARG A 11 7.598 6.951 -15.770 1.00 31.00 H new ATOM 0 HH12 ARG A 11 6.027 7.312 -16.493 1.00 31.00 H new ATOM 0 HH21 ARG A 11 6.036 10.692 -15.491 1.00 52.13 H new ATOM 0 HH22 ARG A 11 5.147 9.420 -16.337 1.00 52.13 H new ATOM 202 N ALA A 13 15.420 5.234 -14.453 1.00 63.10 N ATOM 203 CA ALA A 13 15.750 4.371 -15.581 1.00 71.44 C ATOM 204 C ALA A 13 15.581 5.109 -16.905 1.00 45.52 C ATOM 205 O ALA A 13 16.544 5.295 -17.649 1.00 13.03 O ATOM 206 CB ALA A 13 14.884 3.120 -15.558 1.00 52.42 C ATOM 0 HA ALA A 13 16.796 4.078 -15.489 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.140 2.484 -16.405 1.00 52.42 H new ATOM 0 HB2 ALA A 13 15.057 2.575 -14.630 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.833 3.403 -15.622 1.00 52.42 H new ATOM 212 N TYR A 14 14.353 5.526 -17.192 1.00 40.12 N ATOM 213 CA TYR A 14 14.059 6.240 -18.428 1.00 1.43 C ATOM 214 C TYR A 14 15.005 7.423 -18.612 1.00 5.12 C ATOM 215 O TYR A 14 15.281 7.845 -19.736 1.00 14.41 O ATOM 216 CB TYR A 14 12.609 6.728 -18.427 1.00 3.20 C ATOM 217 CG TYR A 14 11.765 6.121 -19.525 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.480 4.761 -19.537 1.00 14.44 C ATOM 219 CD2 TYR A 14 11.253 6.906 -20.550 1.00 62.14 C ATOM 220 CE1 TYR A 14 10.710 4.201 -20.538 1.00 1.53 C ATOM 221 CE2 TYR A 14 10.480 6.356 -21.554 1.00 61.00 C ATOM 222 CZ TYR A 14 10.212 5.003 -21.544 1.00 12.13 C ATOM 223 OH TYR A 14 9.444 4.450 -22.543 1.00 1.44 O ATOM 0 H TYR A 14 13.546 5.382 -16.586 1.00 40.12 H new ATOM 0 HA TYR A 14 14.203 5.550 -19.259 1.00 1.43 H new ATOM 0 HB2 TYR A 14 12.157 6.496 -17.463 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.600 7.813 -18.531 1.00 3.20 H new ATOM 0 HD1 TYR A 14 11.867 4.131 -18.750 1.00 14.44 H new ATOM 0 HD2 TYR A 14 11.463 7.965 -20.562 1.00 62.14 H new ATOM 0 HE1 TYR A 14 10.499 3.142 -20.533 1.00 1.53 H new ATOM 0 HE2 TYR A 14 10.088 6.982 -22.342 1.00 61.00 H new ATOM 0 HH TYR A 14 9.172 5.150 -23.172 1.00 1.44 H new ATOM 233 N THR A 15 15.500 7.955 -17.499 1.00 35.31 N ATOM 234 CA THR A 15 16.415 9.089 -17.536 1.00 30.31 C ATOM 235 C THR A 15 17.834 8.641 -17.868 1.00 44.44 C ATOM 236 O THR A 15 18.590 9.368 -18.510 1.00 61.02 O ATOM 237 CB THR A 15 16.428 9.843 -16.193 1.00 14.15 C ATOM 238 OG1 THR A 15 15.147 10.434 -15.950 1.00 25.30 O ATOM 239 CG2 THR A 15 17.499 10.924 -16.190 1.00 35.54 C ATOM 0 H THR A 15 15.283 7.619 -16.561 1.00 35.31 H new ATOM 0 HA THR A 15 16.057 9.759 -18.318 1.00 30.31 H new ATOM 0 HB THR A 15 16.653 9.127 -15.402 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.553 9.770 -15.541 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.489 11.443 -15.232 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.477 10.468 -16.346 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.299 11.636 -16.990 1.00 35.54 H new ATOM 247 N MET A 16 18.188 7.438 -17.426 1.00 43.32 N ATOM 248 CA MET A 16 19.517 6.893 -17.679 1.00 2.21 C ATOM 249 C MET A 16 19.617 6.340 -19.097 1.00 60.51 C ATOM 250 O MET A 16 20.712 6.096 -19.603 1.00 22.22 O ATOM 251 CB MET A 16 19.841 5.793 -16.666 1.00 42.52 C ATOM 252 CG MET A 16 21.328 5.631 -16.399 1.00 40.33 C ATOM 253 SD MET A 16 21.667 4.749 -14.863 1.00 55.53 S ATOM 254 CE MET A 16 22.952 5.779 -14.158 1.00 52.21 C ATOM 0 H MET A 16 17.574 6.823 -16.892 1.00 43.32 H new ATOM 0 HA MET A 16 20.241 7.701 -17.572 1.00 2.21 H new ATOM 0 HB2 MET A 16 19.334 6.015 -15.727 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.440 4.847 -17.029 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.786 5.094 -17.230 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.795 6.615 -16.359 1.00 40.33 H new ATOM 0 HE1 MET A 16 23.268 5.363 -13.201 1.00 52.21 H new ATOM 0 HE2 MET A 16 23.804 5.814 -14.837 1.00 52.21 H new ATOM 0 HE3 MET A 16 22.567 6.787 -14.006 1.00 52.21 H new ATOM 264 N VAL A 17 18.466 6.144 -19.733 1.00 42.42 N ATOM 265 CA VAL A 17 18.425 5.621 -21.094 1.00 40.45 C ATOM 266 C VAL A 17 18.667 6.726 -22.115 1.00 3.13 C ATOM 267 O VAL A 17 19.384 6.532 -23.098 1.00 4.12 O ATOM 268 CB VAL A 17 17.073 4.947 -21.395 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.158 4.128 -22.674 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.640 4.077 -20.224 1.00 51.33 C ATOM 0 H VAL A 17 17.550 6.339 -19.328 1.00 42.42 H new ATOM 0 HA VAL A 17 19.219 4.878 -21.172 1.00 40.45 H new ATOM 0 HB VAL A 17 16.323 5.725 -21.538 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.194 3.659 -22.871 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.421 4.780 -23.507 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.920 3.357 -22.562 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.683 3.608 -20.453 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.389 3.305 -20.048 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.537 4.694 -19.331 1.00 51.33 H new ATOM 280 N LEU A 18 18.067 7.887 -21.877 1.00 71.13 N ATOM 281 CA LEU A 18 18.218 9.026 -22.776 1.00 34.34 C ATOM 282 C LEU A 18 19.668 9.496 -22.821 1.00 3.44 C ATOM 283 O LEU A 18 20.163 9.917 -23.866 1.00 21.13 O ATOM 284 CB LEU A 18 17.311 10.175 -22.333 1.00 53.32 C ATOM 285 CG LEU A 18 15.879 9.792 -21.956 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.428 10.560 -20.723 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.934 10.048 -23.121 1.00 22.12 C ATOM 0 H LEU A 18 17.471 8.065 -21.069 1.00 71.13 H new ATOM 0 HA LEU A 18 17.927 8.708 -23.777 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.772 10.666 -21.476 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.270 10.910 -23.137 1.00 53.32 H new ATOM 0 HG LEU A 18 15.857 8.727 -21.724 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.407 10.275 -20.470 1.00 43.10 H new ATOM 0 HD12 LEU A 18 16.088 10.327 -19.887 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.466 11.630 -20.927 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.920 9.770 -22.835 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.960 11.105 -23.385 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.245 9.452 -23.979 1.00 22.12 H new ATOM 299 N HIS A 19 20.345 9.419 -21.679 1.00 65.10 N ATOM 300 CA HIS A 19 21.741 9.834 -21.589 1.00 14.04 C ATOM 301 C HIS A 19 22.673 8.701 -22.007 1.00 42.11 C ATOM 302 O HIS A 19 23.672 8.925 -22.690 1.00 73.04 O ATOM 303 CB HIS A 19 22.070 10.282 -20.164 1.00 72.13 C ATOM 304 CG HIS A 19 23.515 10.616 -19.961 1.00 73.04 C ATOM 305 ND1 HIS A 19 24.235 11.406 -20.833 1.00 61.42 N ATOM 306 CD2 HIS A 19 24.375 10.265 -18.976 1.00 34.51 C ATOM 307 CE1 HIS A 19 25.476 11.524 -20.394 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.587 10.842 -19.269 1.00 43.34 N ATOM 0 H HIS A 19 19.950 9.074 -20.804 1.00 65.10 H new ATOM 0 HA HIS A 19 21.890 10.672 -22.269 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.466 11.155 -19.918 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.787 9.492 -19.469 1.00 72.13 H new ATOM 0 HD2 HIS A 19 24.150 9.647 -18.120 1.00 34.51 H new ATOM 0 HE1 HIS A 19 26.265 12.083 -20.874 1.00 73.05 H new ATOM 0 HE2 HIS A 19 26.435 10.757 -18.708 1.00 43.34 H new ATOM 316 N LYS A 20 22.340 7.483 -21.591 1.00 41.52 N ATOM 317 CA LYS A 20 23.146 6.314 -21.922 1.00 33.23 C ATOM 318 C LYS A 20 24.624 6.581 -21.660 1.00 32.52 C ATOM 319 O LYS A 20 25.192 6.082 -20.688 1.00 22.35 O ATOM 320 CB LYS A 20 22.939 5.925 -23.388 1.00 45.13 C ATOM 321 CG LYS A 20 23.229 4.462 -23.675 1.00 11.12 C ATOM 322 CD LYS A 20 21.962 3.624 -23.639 1.00 31.21 C ATOM 323 CE LYS A 20 21.284 3.698 -22.280 1.00 51.30 C ATOM 324 NZ LYS A 20 20.090 2.811 -22.207 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.517 7.280 -21.024 1.00 41.52 H new ATOM 0 HA LYS A 20 22.825 5.490 -21.285 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.910 6.145 -23.672 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.582 6.544 -24.014 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.700 4.369 -24.654 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.939 4.080 -22.942 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.273 3.970 -24.410 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.204 2.587 -23.870 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.995 3.415 -21.504 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.985 4.727 -22.079 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 19.579 2.989 -21.319 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 19.462 3.007 -23.013 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 20.394 1.817 -22.238 1.00 52.12 H new