USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 16 LYS NZ :NH3+ 175:sc= 0.481 (180deg=-0.00311) USER MOD Set 1.2: A 17 THR OG1 : rot -160:sc= 0.719 USER MOD Single : A 20 SER OG : rot 97:sc= 1 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.780 5.999 2.922 1.00 0.26 N ATOM 195 CA PRO A 13 -7.380 6.008 1.558 1.00 0.28 C ATOM 196 C PRO A 13 -6.308 5.922 0.445 1.00 0.29 C ATOM 197 O PRO A 13 -6.495 6.448 -0.635 1.00 0.36 O ATOM 198 CB PRO A 13 -8.096 7.355 1.501 1.00 0.33 C ATOM 199 CG PRO A 13 -7.374 8.237 2.474 1.00 0.33 C ATOM 200 CD PRO A 13 -6.657 7.354 3.466 1.00 0.30 C ATOM 0 HA PRO A 13 -8.033 5.152 1.392 1.00 0.28 H new ATOM 0 HB2 PRO A 13 -8.065 7.773 0.495 1.00 0.33 H new ATOM 0 HB3 PRO A 13 -9.147 7.252 1.771 1.00 0.33 H new ATOM 0 HG2 PRO A 13 -6.663 8.878 1.952 1.00 0.33 H new ATOM 0 HG3 PRO A 13 -8.077 8.893 2.987 1.00 0.33 H new ATOM 0 HD2 PRO A 13 -5.612 7.645 3.570 1.00 0.30 H new ATOM 0 HD3 PRO A 13 -7.108 7.425 4.456 1.00 0.30 H new ATOM 208 N LEU A 14 -5.191 5.277 0.691 1.00 0.28 N ATOM 209 CA LEU A 14 -4.125 5.190 -0.359 1.00 0.30 C ATOM 210 C LEU A 14 -3.132 4.061 -0.044 1.00 0.30 C ATOM 211 O LEU A 14 -2.968 3.127 -0.810 1.00 0.32 O ATOM 212 CB LEU A 14 -3.421 6.549 -0.275 1.00 0.31 C ATOM 213 CG LEU A 14 -2.911 6.998 -1.639 1.00 0.40 C ATOM 214 CD1 LEU A 14 -1.836 6.031 -2.139 1.00 0.53 C ATOM 215 CD2 LEU A 14 -4.067 7.039 -2.639 1.00 0.53 C ATOM 0 H LEU A 14 -4.972 4.809 1.570 1.00 0.28 H new ATOM 0 HA LEU A 14 -4.531 4.974 -1.347 1.00 0.30 H new ATOM 0 HB2 LEU A 14 -4.112 7.294 0.120 1.00 0.31 H new ATOM 0 HB3 LEU A 14 -2.587 6.485 0.424 1.00 0.31 H new ATOM 0 HG LEU A 14 -2.481 7.995 -1.544 1.00 0.40 H new ATOM 0 HD11 LEU A 14 -1.477 6.359 -3.114 1.00 0.53 H new ATOM 0 HD12 LEU A 14 -1.005 6.014 -1.433 1.00 0.53 H new ATOM 0 HD13 LEU A 14 -2.259 5.030 -2.226 1.00 0.53 H new ATOM 0 HD21 LEU A 14 -3.695 7.361 -3.612 1.00 0.53 H new ATOM 0 HD22 LEU A 14 -4.506 6.045 -2.729 1.00 0.53 H new ATOM 0 HD23 LEU A 14 -4.825 7.740 -2.290 1.00 0.53 H new ATOM 227 N PHE A 15 -2.465 4.147 1.078 1.00 0.31 N ATOM 228 CA PHE A 15 -1.467 3.089 1.447 1.00 0.34 C ATOM 229 C PHE A 15 -2.137 1.732 1.593 1.00 0.33 C ATOM 230 O PHE A 15 -1.666 0.759 1.059 1.00 0.36 O ATOM 231 CB PHE A 15 -0.894 3.514 2.781 1.00 0.36 C ATOM 232 CG PHE A 15 0.548 3.921 2.609 1.00 0.46 C ATOM 233 CD1 PHE A 15 0.865 5.111 1.942 1.00 0.69 C ATOM 234 CD2 PHE A 15 1.569 3.106 3.109 1.00 0.68 C ATOM 235 CE1 PHE A 15 2.203 5.485 1.776 1.00 0.80 C ATOM 236 CE2 PHE A 15 2.908 3.480 2.945 1.00 0.79 C ATOM 237 CZ PHE A 15 3.227 4.670 2.277 1.00 0.74 C ATOM 0 H PHE A 15 -2.566 4.902 1.756 1.00 0.31 H new ATOM 0 HA PHE A 15 -0.702 2.991 0.677 1.00 0.34 H new ATOM 0 HB2 PHE A 15 -1.470 4.345 3.187 1.00 0.36 H new ATOM 0 HB3 PHE A 15 -0.968 2.695 3.497 1.00 0.36 H new ATOM 0 HD1 PHE A 15 0.077 5.740 1.556 1.00 0.69 H new ATOM 0 HD2 PHE A 15 1.324 2.188 3.622 1.00 0.68 H new ATOM 0 HE1 PHE A 15 2.447 6.403 1.261 1.00 0.80 H new ATOM 0 HE2 PHE A 15 3.696 2.851 3.333 1.00 0.79 H new ATOM 0 HZ PHE A 15 4.260 4.958 2.149 1.00 0.74 H new ATOM 247 N LYS A 16 -3.234 1.654 2.307 1.00 0.30 N ATOM 248 CA LYS A 16 -3.933 0.334 2.470 1.00 0.30 C ATOM 249 C LYS A 16 -4.115 -0.349 1.107 1.00 0.30 C ATOM 250 O LYS A 16 -4.282 -1.549 1.021 1.00 0.31 O ATOM 251 CB LYS A 16 -5.285 0.670 3.111 1.00 0.29 C ATOM 252 CG LYS A 16 -6.405 0.699 2.056 1.00 0.30 C ATOM 253 CD LYS A 16 -6.135 1.828 1.057 1.00 0.30 C ATOM 254 CE LYS A 16 -7.447 2.449 0.582 1.00 0.32 C ATOM 255 NZ LYS A 16 -7.166 2.874 -0.826 1.00 0.34 N ATOM 0 H LYS A 16 -3.676 2.441 2.783 1.00 0.30 H new ATOM 0 HA LYS A 16 -3.363 -0.362 3.086 1.00 0.30 H new ATOM 0 HB2 LYS A 16 -5.522 -0.068 3.877 1.00 0.29 H new ATOM 0 HB3 LYS A 16 -5.225 1.638 3.609 1.00 0.29 H new ATOM 0 HG2 LYS A 16 -6.454 -0.258 1.536 1.00 0.30 H new ATOM 0 HG3 LYS A 16 -7.371 0.849 2.539 1.00 0.30 H new ATOM 0 HD2 LYS A 16 -5.512 2.592 1.522 1.00 0.30 H new ATOM 0 HD3 LYS A 16 -5.579 1.440 0.203 1.00 0.30 H new ATOM 0 HE2 LYS A 16 -8.266 1.731 0.625 1.00 0.32 H new ATOM 0 HE3 LYS A 16 -7.734 3.297 1.204 1.00 0.32 H new ATOM 0 HZ1 LYS A 16 -8.039 3.235 -1.260 1.00 0.34 H new ATOM 0 HZ2 LYS A 16 -6.444 3.623 -0.825 1.00 0.34 H new ATOM 0 HZ3 LYS A 16 -6.819 2.059 -1.372 1.00 0.34 H new ATOM 269 N THR A 17 -4.058 0.406 0.042 1.00 0.29 N ATOM 270 CA THR A 17 -4.194 -0.176 -1.311 1.00 0.30 C ATOM 271 C THR A 17 -2.823 -0.673 -1.709 1.00 0.32 C ATOM 272 O THR A 17 -2.658 -1.794 -2.145 1.00 0.33 O ATOM 273 CB THR A 17 -4.660 0.975 -2.202 1.00 0.31 C ATOM 274 OG1 THR A 17 -6.078 1.104 -2.104 1.00 0.32 O ATOM 275 CG2 THR A 17 -4.250 0.684 -3.641 1.00 0.36 C ATOM 0 H THR A 17 -3.921 1.417 0.060 1.00 0.29 H new ATOM 0 HA THR A 17 -4.898 -1.005 -1.380 1.00 0.30 H new ATOM 0 HB THR A 17 -4.200 1.910 -1.882 1.00 0.31 H new ATOM 0 HG1 THR A 17 -6.416 1.599 -2.879 1.00 0.32 H new ATOM 0 HG21 THR A 17 -4.578 1.500 -4.285 1.00 0.36 H new ATOM 0 HG22 THR A 17 -3.166 0.590 -3.698 1.00 0.36 H new ATOM 0 HG23 THR A 17 -4.713 -0.246 -3.970 1.00 0.36 H new ATOM 283 N LEU A 18 -1.818 0.133 -1.468 1.00 0.35 N ATOM 284 CA LEU A 18 -0.442 -0.329 -1.735 1.00 0.39 C ATOM 285 C LEU A 18 -0.161 -1.453 -0.743 1.00 0.38 C ATOM 286 O LEU A 18 0.598 -2.367 -1.005 1.00 0.41 O ATOM 287 CB LEU A 18 0.468 0.876 -1.482 1.00 0.43 C ATOM 288 CG LEU A 18 1.595 0.859 -2.513 1.00 0.49 C ATOM 289 CD1 LEU A 18 2.400 -0.438 -2.364 1.00 0.53 C ATOM 290 CD2 LEU A 18 0.992 0.916 -3.919 1.00 0.50 C ATOM 0 H LEU A 18 -1.900 1.081 -1.101 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.286 -0.698 -2.749 1.00 0.39 H new ATOM 0 HB2 LEU A 18 -0.101 1.803 -1.558 1.00 0.43 H new ATOM 0 HB3 LEU A 18 0.878 0.836 -0.473 1.00 0.43 H new ATOM 0 HG LEU A 18 2.248 1.717 -2.355 1.00 0.49 H new ATOM 0 HD11 LEU A 18 3.205 -0.453 -3.099 1.00 0.53 H new ATOM 0 HD12 LEU A 18 2.823 -0.490 -1.361 1.00 0.53 H new ATOM 0 HD13 LEU A 18 1.745 -1.294 -2.527 1.00 0.53 H new ATOM 0 HD21 LEU A 18 1.792 0.904 -4.659 1.00 0.50 H new ATOM 0 HD22 LEU A 18 0.344 0.053 -4.072 1.00 0.50 H new ATOM 0 HD23 LEU A 18 0.410 1.831 -4.029 1.00 0.50 H new ATOM 302 N LEU A 19 -0.835 -1.414 0.385 1.00 0.36 N ATOM 303 CA LEU A 19 -0.670 -2.502 1.377 1.00 0.36 C ATOM 304 C LEU A 19 -1.469 -3.695 0.870 1.00 0.33 C ATOM 305 O LEU A 19 -0.993 -4.811 0.864 1.00 0.33 O ATOM 306 CB LEU A 19 -1.235 -1.976 2.693 1.00 0.37 C ATOM 307 CG LEU A 19 -0.345 -0.851 3.235 1.00 0.43 C ATOM 308 CD1 LEU A 19 -1.010 -0.210 4.453 1.00 0.45 C ATOM 309 CD2 LEU A 19 1.011 -1.423 3.651 1.00 0.57 C ATOM 0 H LEU A 19 -1.486 -0.676 0.651 1.00 0.36 H new ATOM 0 HA LEU A 19 0.367 -2.807 1.521 1.00 0.36 H new ATOM 0 HB2 LEU A 19 -2.249 -1.607 2.541 1.00 0.37 H new ATOM 0 HB3 LEU A 19 -1.296 -2.785 3.421 1.00 0.37 H new ATOM 0 HG LEU A 19 -0.205 -0.102 2.456 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -0.375 0.589 4.836 1.00 0.45 H new ATOM 0 HD12 LEU A 19 -1.977 0.202 4.165 1.00 0.45 H new ATOM 0 HD13 LEU A 19 -1.153 -0.963 5.228 1.00 0.45 H new ATOM 0 HD21 LEU A 19 1.641 -0.621 4.036 1.00 0.57 H new ATOM 0 HD22 LEU A 19 0.866 -2.175 4.427 1.00 0.57 H new ATOM 0 HD23 LEU A 19 1.493 -1.881 2.787 1.00 0.57 H new ATOM 321 N SER A 20 -2.668 -3.455 0.374 1.00 0.31 N ATOM 322 CA SER A 20 -3.452 -4.579 -0.207 1.00 0.29 C ATOM 323 C SER A 20 -2.635 -5.129 -1.373 1.00 0.30 C ATOM 324 O SER A 20 -2.597 -6.321 -1.616 1.00 0.29 O ATOM 325 CB SER A 20 -4.766 -3.971 -0.700 1.00 0.30 C ATOM 326 OG SER A 20 -5.520 -3.511 0.416 1.00 0.29 O ATOM 0 H SER A 20 -3.123 -2.542 0.350 1.00 0.31 H new ATOM 0 HA SER A 20 -3.658 -5.383 0.499 1.00 0.29 H new ATOM 0 HB2 SER A 20 -4.564 -3.145 -1.382 1.00 0.30 H new ATOM 0 HB3 SER A 20 -5.337 -4.713 -1.258 1.00 0.30 H new ATOM 0 HG SER A 20 -5.364 -2.552 0.543 1.00 0.29 H new ATOM 332 N ALA A 21 -1.937 -4.253 -2.071 1.00 0.34 N ATOM 333 CA ALA A 21 -1.078 -4.705 -3.189 1.00 0.36 C ATOM 334 C ALA A 21 0.003 -5.625 -2.645 1.00 0.36 C ATOM 335 O ALA A 21 0.282 -6.680 -3.184 1.00 0.36 O ATOM 336 CB ALA A 21 -0.465 -3.430 -3.753 1.00 0.42 C ATOM 0 H ALA A 21 -1.935 -3.247 -1.903 1.00 0.34 H new ATOM 0 HA ALA A 21 -1.626 -5.257 -3.952 1.00 0.36 H new ATOM 0 HB1 ALA A 21 0.188 -3.679 -4.589 1.00 0.42 H new ATOM 0 HB2 ALA A 21 -1.258 -2.766 -4.097 1.00 0.42 H new ATOM 0 HB3 ALA A 21 0.114 -2.930 -2.977 1.00 0.42 H new ATOM 342 N VAL A 22 0.588 -5.234 -1.553 1.00 0.37 N ATOM 343 CA VAL A 22 1.636 -6.069 -0.916 1.00 0.39 C ATOM 344 C VAL A 22 0.982 -7.292 -0.286 1.00 0.33 C ATOM 345 O VAL A 22 1.485 -8.395 -0.372 1.00 0.32 O ATOM 346 CB VAL A 22 2.231 -5.137 0.121 1.00 0.44 C ATOM 347 CG1 VAL A 22 1.909 -5.621 1.542 1.00 0.45 C ATOM 348 CG2 VAL A 22 3.739 -5.084 -0.080 1.00 0.51 C ATOM 0 H VAL A 22 0.382 -4.360 -1.069 1.00 0.37 H new ATOM 0 HA VAL A 22 2.395 -6.452 -1.598 1.00 0.39 H new ATOM 0 HB VAL A 22 1.800 -4.143 -0.000 1.00 0.44 H new ATOM 0 HG11 VAL A 22 2.347 -4.936 2.268 1.00 0.45 H new ATOM 0 HG12 VAL A 22 0.828 -5.653 1.679 1.00 0.45 H new ATOM 0 HG13 VAL A 22 2.323 -6.618 1.689 1.00 0.45 H new ATOM 0 HG21 VAL A 22 4.181 -4.417 0.660 1.00 0.51 H new ATOM 0 HG22 VAL A 22 4.157 -6.084 0.037 1.00 0.51 H new ATOM 0 HG23 VAL A 22 3.960 -4.714 -1.081 1.00 0.51 H new ATOM 358 N GLY A 23 -0.170 -7.104 0.305 1.00 0.31 N ATOM 359 CA GLY A 23 -0.905 -8.257 0.900 1.00 0.28 C ATOM 360 C GLY A 23 -1.165 -9.270 -0.217 1.00 0.24 C ATOM 361 O GLY A 23 -1.382 -10.430 0.022 1.00 0.25 O ATOM 0 H GLY A 23 -0.633 -6.200 0.401 1.00 0.31 H new ATOM 0 HA2 GLY A 23 -0.320 -8.711 1.700 1.00 0.28 H new ATOM 0 HA3 GLY A 23 -1.845 -7.925 1.341 1.00 0.28 H new ATOM 365 N SER A 24 -1.099 -8.830 -1.445 1.00 0.24 N ATOM 366 CA SER A 24 -1.302 -9.758 -2.598 1.00 0.25 C ATOM 367 C SER A 24 0.060 -10.213 -3.139 1.00 0.26 C ATOM 368 O SER A 24 0.191 -11.265 -3.727 1.00 0.27 O ATOM 369 CB SER A 24 -2.046 -8.930 -3.646 1.00 0.31 C ATOM 370 OG SER A 24 -2.522 -9.790 -4.674 1.00 0.46 O ATOM 0 H SER A 24 -0.912 -7.861 -1.702 1.00 0.24 H new ATOM 0 HA SER A 24 -1.858 -10.654 -2.322 1.00 0.25 H new ATOM 0 HB2 SER A 24 -2.879 -8.401 -3.184 1.00 0.31 H new ATOM 0 HB3 SER A 24 -1.383 -8.174 -4.067 1.00 0.31 H new ATOM 0 HG SER A 24 -3.001 -9.262 -5.347 1.00 0.46 H new