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+ 153:sc= 0.527 (180deg=-0.0541) USER MOD Set 1.2: A 17 THR OG1 : rot -150:sc= 0.523 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 103:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -6.746 6.012 3.101 1.00 0.27 N ATOM 195 CA PRO A 13 -7.373 6.026 1.746 1.00 0.28 C ATOM 196 C PRO A 13 -6.346 5.861 0.603 1.00 0.29 C ATOM 197 O PRO A 13 -6.665 6.095 -0.546 1.00 0.37 O ATOM 198 CB PRO A 13 -8.025 7.402 1.676 1.00 0.29 C ATOM 199 CG PRO A 13 -7.249 8.266 2.621 1.00 0.30 C ATOM 200 CD PRO A 13 -6.583 7.369 3.635 1.00 0.27 C ATOM 0 HA PRO A 13 -8.067 5.195 1.617 1.00 0.28 H new ATOM 0 HB2 PRO A 13 -7.990 7.801 0.662 1.00 0.29 H new ATOM 0 HB3 PRO A 13 -9.075 7.353 1.963 1.00 0.29 H new ATOM 0 HG2 PRO A 13 -6.503 8.848 2.080 1.00 0.30 H new ATOM 0 HG3 PRO A 13 -7.910 8.977 3.117 1.00 0.30 H new ATOM 0 HD2 PRO A 13 -5.530 7.622 3.756 1.00 0.27 H new ATOM 0 HD3 PRO A 13 -7.049 7.467 4.616 1.00 0.27 H new ATOM 208 N LEU A 14 -5.134 5.458 0.888 1.00 0.28 N ATOM 209 CA LEU A 14 -4.112 5.304 -0.205 1.00 0.28 C ATOM 210 C LEU A 14 -3.154 4.147 0.104 1.00 0.28 C ATOM 211 O LEU A 14 -3.050 3.191 -0.642 1.00 0.29 O ATOM 212 CB LEU A 14 -3.347 6.635 -0.181 1.00 0.30 C ATOM 213 CG LEU A 14 -3.272 7.273 -1.568 1.00 0.26 C ATOM 214 CD1 LEU A 14 -2.414 6.410 -2.492 1.00 0.38 C ATOM 215 CD2 LEU A 14 -4.675 7.415 -2.159 1.00 0.30 C ATOM 0 H LEU A 14 -4.804 5.228 1.825 1.00 0.28 H new ATOM 0 HA LEU A 14 -4.566 5.084 -1.171 1.00 0.28 H new ATOM 0 HB2 LEU A 14 -3.836 7.323 0.509 1.00 0.30 H new ATOM 0 HB3 LEU A 14 -2.338 6.468 0.197 1.00 0.30 H new ATOM 0 HG LEU A 14 -2.822 8.261 -1.475 1.00 0.26 H new ATOM 0 HD11 LEU A 14 -2.365 6.871 -3.479 1.00 0.38 H new ATOM 0 HD12 LEU A 14 -1.408 6.325 -2.081 1.00 0.38 H new ATOM 0 HD13 LEU A 14 -2.856 5.417 -2.577 1.00 0.38 H new ATOM 0 HD21 LEU A 14 -4.609 7.871 -3.147 1.00 0.30 H new ATOM 0 HD22 LEU A 14 -5.136 6.431 -2.243 1.00 0.30 H new ATOM 0 HD23 LEU A 14 -5.282 8.045 -1.509 1.00 0.30 H new ATOM 227 N PHE A 15 -2.453 4.232 1.204 1.00 0.29 N ATOM 228 CA PHE A 15 -1.491 3.144 1.571 1.00 0.28 C ATOM 229 C PHE A 15 -2.206 1.801 1.665 1.00 0.27 C ATOM 230 O PHE A 15 -1.725 0.810 1.168 1.00 0.29 O ATOM 231 CB PHE A 15 -0.959 3.530 2.932 1.00 0.29 C ATOM 232 CG PHE A 15 0.471 4.004 2.813 1.00 0.36 C ATOM 233 CD1 PHE A 15 0.748 5.268 2.279 1.00 0.46 C ATOM 234 CD2 PHE A 15 1.519 3.179 3.237 1.00 0.47 C ATOM 235 CE1 PHE A 15 2.073 5.707 2.168 1.00 0.56 C ATOM 236 CE2 PHE A 15 2.845 3.617 3.126 1.00 0.57 C ATOM 237 CZ PHE A 15 3.122 4.882 2.591 1.00 0.59 C ATOM 0 H PHE A 15 -2.503 5.007 1.866 1.00 0.29 H new ATOM 0 HA PHE A 15 -0.702 3.039 0.826 1.00 0.28 H new ATOM 0 HB2 PHE A 15 -1.577 4.318 3.363 1.00 0.29 H new ATOM 0 HB3 PHE A 15 -1.013 2.677 3.608 1.00 0.29 H new ATOM 0 HD1 PHE A 15 -0.061 5.905 1.952 1.00 0.46 H new ATOM 0 HD2 PHE A 15 1.305 2.204 3.650 1.00 0.47 H new ATOM 0 HE1 PHE A 15 2.286 6.682 1.756 1.00 0.56 H new ATOM 0 HE2 PHE A 15 3.653 2.980 3.453 1.00 0.57 H new ATOM 0 HZ PHE A 15 4.144 5.220 2.505 1.00 0.59 H new ATOM 247 N LYS A 16 -3.356 1.763 2.293 1.00 0.27 N ATOM 248 CA LYS A 16 -4.115 0.474 2.406 1.00 0.26 C ATOM 249 C LYS A 16 -4.266 -0.181 1.025 1.00 0.26 C ATOM 250 O LYS A 16 -4.455 -1.374 0.909 1.00 0.26 O ATOM 251 CB LYS A 16 -5.476 0.867 2.995 1.00 0.27 C ATOM 252 CG LYS A 16 -6.547 0.987 1.896 1.00 0.27 C ATOM 253 CD LYS A 16 -6.185 2.114 0.924 1.00 0.30 C ATOM 254 CE LYS A 16 -7.456 2.826 0.452 1.00 0.32 C ATOM 255 NZ LYS A 16 -7.196 3.187 -0.981 1.00 0.34 N ATOM 0 H LYS A 16 -3.803 2.567 2.733 1.00 0.27 H new ATOM 0 HA LYS A 16 -3.606 -0.258 3.033 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -5.786 0.122 3.728 1.00 0.27 H new ATOM 0 HB3 LYS A 16 -5.386 1.816 3.523 1.00 0.27 H new ATOM 0 HG2 LYS A 16 -6.631 0.044 1.356 1.00 0.27 H new ATOM 0 HG3 LYS A 16 -7.520 1.184 2.346 1.00 0.27 H new ATOM 0 HD2 LYS A 16 -5.519 2.826 1.411 1.00 0.30 H new ATOM 0 HD3 LYS A 16 -5.646 1.708 0.068 1.00 0.30 H new ATOM 0 HE2 LYS A 16 -8.327 2.177 0.543 1.00 0.32 H new ATOM 0 HE3 LYS A 16 -7.656 3.714 1.052 1.00 0.32 H new ATOM 0 HZ1 LYS A 16 -8.099 3.244 -1.494 1.00 0.34 H new ATOM 0 HZ2 LYS A 16 -6.714 4.107 -1.025 1.00 0.34 H new ATOM 0 HZ3 LYS A 16 -6.595 2.460 -1.419 1.00 0.34 H new ATOM 269 N THR A 17 -4.153 0.595 -0.022 1.00 0.28 N ATOM 270 CA THR A 17 -4.255 0.040 -1.389 1.00 0.30 C ATOM 271 C THR A 17 -2.893 -0.514 -1.730 1.00 0.29 C ATOM 272 O THR A 17 -2.761 -1.637 -2.177 1.00 0.29 O ATOM 273 CB THR A 17 -4.625 1.219 -2.283 1.00 0.33 C ATOM 274 OG1 THR A 17 -6.033 1.441 -2.208 1.00 0.35 O ATOM 275 CG2 THR A 17 -4.212 0.899 -3.714 1.00 0.34 C ATOM 0 H THR A 17 -3.992 1.601 0.021 1.00 0.28 H new ATOM 0 HA THR A 17 -4.994 -0.753 -1.503 1.00 0.30 H new ATOM 0 HB THR A 17 -4.109 2.122 -1.955 1.00 0.33 H new ATOM 0 HG1 THR A 17 -6.351 1.816 -3.056 1.00 0.35 H new ATOM 0 HG21 THR A 17 -4.472 1.735 -4.363 1.00 0.34 H new ATOM 0 HG22 THR A 17 -3.136 0.730 -3.753 1.00 0.34 H new ATOM 0 HG23 THR A 17 -4.733 0.003 -4.051 1.00 0.34 H new ATOM 283 N LEU A 18 -1.865 0.237 -1.422 1.00 0.30 N ATOM 284 CA LEU A 18 -0.501 -0.292 -1.625 1.00 0.31 C ATOM 285 C LEU A 18 -0.375 -1.488 -0.686 1.00 0.28 C ATOM 286 O LEU A 18 0.309 -2.455 -0.963 1.00 0.29 O ATOM 287 CB LEU A 18 0.456 0.833 -1.210 1.00 0.32 C ATOM 288 CG LEU A 18 1.902 0.423 -1.527 1.00 0.35 C ATOM 289 CD1 LEU A 18 2.407 -0.540 -0.449 1.00 0.35 C ATOM 290 CD2 LEU A 18 1.959 -0.277 -2.889 1.00 0.38 C ATOM 0 H LEU A 18 -1.919 1.183 -1.043 1.00 0.30 H new ATOM 0 HA LEU A 18 -0.284 -0.599 -2.648 1.00 0.31 H new ATOM 0 HB2 LEU A 18 0.204 1.752 -1.739 1.00 0.32 H new ATOM 0 HB3 LEU A 18 0.351 1.039 -0.145 1.00 0.32 H new ATOM 0 HG LEU A 18 2.528 1.315 -1.551 1.00 0.35 H new ATOM 0 HD11 LEU A 18 3.433 -0.831 -0.673 1.00 0.35 H new ATOM 0 HD12 LEU A 18 2.374 -0.048 0.523 1.00 0.35 H new ATOM 0 HD13 LEU A 18 1.774 -1.427 -0.428 1.00 0.35 H new ATOM 0 HD21 LEU A 18 2.987 -0.565 -3.107 1.00 0.38 H new ATOM 0 HD22 LEU A 18 1.330 -1.167 -2.867 1.00 0.38 H new ATOM 0 HD23 LEU A 18 1.600 0.402 -3.662 1.00 0.38 H new ATOM 302 N LEU A 19 -1.091 -1.435 0.417 1.00 0.26 N ATOM 303 CA LEU A 19 -1.069 -2.570 1.372 1.00 0.25 C ATOM 304 C LEU A 19 -1.882 -3.707 0.773 1.00 0.24 C ATOM 305 O LEU A 19 -1.433 -4.830 0.732 1.00 0.24 O ATOM 306 CB LEU A 19 -1.710 -2.061 2.656 1.00 0.25 C ATOM 307 CG LEU A 19 -0.653 -1.941 3.759 1.00 0.34 C ATOM 308 CD1 LEU A 19 0.061 -3.283 3.947 1.00 0.44 C ATOM 309 CD2 LEU A 19 0.371 -0.869 3.375 1.00 0.40 C ATOM 0 H LEU A 19 -1.685 -0.652 0.688 1.00 0.26 H new ATOM 0 HA LEU A 19 -0.062 -2.935 1.574 1.00 0.25 H new ATOM 0 HB2 LEU A 19 -2.175 -1.091 2.480 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.501 -2.741 2.972 1.00 0.25 H new ATOM 0 HG LEU A 19 -1.143 -1.661 4.692 1.00 0.34 H new ATOM 0 HD11 LEU A 19 0.811 -3.189 4.733 1.00 0.44 H new ATOM 0 HD12 LEU A 19 -0.666 -4.045 4.228 1.00 0.44 H new ATOM 0 HD13 LEU A 19 0.547 -3.571 3.014 1.00 0.44 H new ATOM 0 HD21 LEU A 19 1.122 -0.785 4.161 1.00 0.40 H new ATOM 0 HD22 LEU A 19 0.855 -1.147 2.439 1.00 0.40 H new ATOM 0 HD23 LEU A 19 -0.134 0.089 3.252 1.00 0.40 H new ATOM 321 N SER A 20 -3.056 -3.417 0.248 1.00 0.24 N ATOM 322 CA SER A 20 -3.836 -4.502 -0.413 1.00 0.24 C ATOM 323 C SER A 20 -2.953 -5.052 -1.535 1.00 0.24 C ATOM 324 O SER A 20 -2.928 -6.242 -1.815 1.00 0.24 O ATOM 325 CB SER A 20 -5.094 -3.835 -0.978 1.00 0.27 C ATOM 326 OG SER A 20 -6.179 -4.757 -0.935 1.00 0.40 O ATOM 0 H SER A 20 -3.493 -2.496 0.251 1.00 0.24 H new ATOM 0 HA SER A 20 -4.119 -5.316 0.254 1.00 0.24 H new ATOM 0 HB2 SER A 20 -5.337 -2.943 -0.400 1.00 0.27 H new ATOM 0 HB3 SER A 20 -4.918 -3.511 -2.004 1.00 0.27 H new ATOM 0 HG SER A 20 -6.985 -4.331 -1.295 1.00 0.40 H new ATOM 332 N ALA A 21 -2.185 -4.174 -2.147 1.00 0.26 N ATOM 333 CA ALA A 21 -1.258 -4.605 -3.214 1.00 0.27 C ATOM 334 C ALA A 21 -0.163 -5.470 -2.612 1.00 0.26 C ATOM 335 O ALA A 21 0.142 -6.542 -3.094 1.00 0.26 O ATOM 336 CB ALA A 21 -0.672 -3.314 -3.774 1.00 0.31 C ATOM 0 H ALA A 21 -2.171 -3.175 -1.942 1.00 0.26 H new ATOM 0 HA ALA A 21 -1.751 -5.192 -3.989 1.00 0.27 H new ATOM 0 HB1 ALA A 21 0.029 -3.550 -4.574 1.00 0.31 H new ATOM 0 HB2 ALA A 21 -1.475 -2.690 -4.167 1.00 0.31 H new ATOM 0 HB3 ALA A 21 -0.151 -2.777 -2.981 1.00 0.31 H new ATOM 342 N VAL A 22 0.407 -5.012 -1.540 1.00 0.26 N ATOM 343 CA VAL A 22 1.471 -5.793 -0.861 1.00 0.25 C ATOM 344 C VAL A 22 0.870 -7.062 -0.272 1.00 0.21 C ATOM 345 O VAL A 22 1.434 -8.132 -0.370 1.00 0.22 O ATOM 346 CB VAL A 22 1.965 -4.846 0.215 1.00 0.28 C ATOM 347 CG1 VAL A 22 1.585 -5.363 1.609 1.00 0.28 C ATOM 348 CG2 VAL A 22 3.477 -4.730 0.098 1.00 0.34 C ATOM 0 H VAL A 22 0.180 -4.121 -1.100 1.00 0.26 H new ATOM 0 HA VAL A 22 2.278 -6.119 -1.517 1.00 0.25 H new ATOM 0 HB VAL A 22 1.501 -3.869 0.081 1.00 0.28 H new ATOM 0 HG11 VAL A 22 1.949 -4.669 2.366 1.00 0.28 H new ATOM 0 HG12 VAL A 22 0.501 -5.445 1.683 1.00 0.28 H new ATOM 0 HG13 VAL A 22 2.035 -6.343 1.769 1.00 0.28 H new ATOM 0 HG21 VAL A 22 3.850 -4.052 0.865 1.00 0.34 H new ATOM 0 HG22 VAL A 22 3.929 -5.713 0.232 1.00 0.34 H new ATOM 0 HG23 VAL A 22 3.737 -4.342 -0.887 1.00 0.34 H new ATOM 358 N GLY A 23 -0.299 -6.948 0.298 1.00 0.19 N ATOM 359 CA GLY A 23 -0.980 -8.148 0.855 1.00 0.18 C ATOM 360 C GLY A 23 -1.159 -9.147 -0.285 1.00 0.17 C ATOM 361 O GLY A 23 -1.266 -10.328 -0.077 1.00 0.18 O ATOM 0 H GLY A 23 -0.812 -6.072 0.401 1.00 0.19 H new ATOM 0 HA2 GLY A 23 -0.388 -8.586 1.659 1.00 0.18 H new ATOM 0 HA3 GLY A 23 -1.946 -7.877 1.282 1.00 0.18 H new ATOM 365 N SER A 24 -1.145 -8.666 -1.500 1.00 0.18 N ATOM 366 CA SER A 24 -1.275 -9.576 -2.678 1.00 0.18 C ATOM 367 C SER A 24 0.120 -9.890 -3.242 1.00 0.20 C ATOM 368 O SER A 24 0.346 -10.913 -3.846 1.00 0.23 O ATOM 369 CB SER A 24 -2.105 -8.792 -3.700 1.00 0.22 C ATOM 370 OG SER A 24 -3.329 -8.373 -3.100 1.00 0.23 O ATOM 0 H SER A 24 -1.049 -7.677 -1.729 1.00 0.18 H new ATOM 0 HA SER A 24 -1.745 -10.526 -2.423 1.00 0.18 H new ATOM 0 HB2 SER A 24 -1.545 -7.925 -4.051 1.00 0.22 H new ATOM 0 HB3 SER A 24 -2.309 -9.414 -4.572 1.00 0.22 H new ATOM 0 HG SER A 24 -3.275 -7.420 -2.877 1.00 0.23 H new