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+ 171:sc= 0.372 (180deg=-0.0116) USER MOD Set 1.2: A 17 THR OG1 : rot -9:sc= 0.721 USER MOD Single : A 20 SER OG : rot 105:sc= 1.05 USER MOD Single : A 24 SER OG : rot -87:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 194 N PRO A 13 -7.229 5.908 3.341 1.00 0.23 N ATOM 195 CA PRO A 13 -7.780 5.932 1.955 1.00 0.23 C ATOM 196 C PRO A 13 -6.666 5.918 0.879 1.00 0.22 C ATOM 197 O PRO A 13 -6.853 6.428 -0.210 1.00 0.26 O ATOM 198 CB PRO A 13 -8.540 7.255 1.906 1.00 0.25 C ATOM 199 CG PRO A 13 -7.886 8.135 2.925 1.00 0.26 C ATOM 200 CD PRO A 13 -7.190 7.250 3.930 1.00 0.25 C ATOM 0 HA PRO A 13 -8.394 5.057 1.745 1.00 0.23 H new ATOM 0 HB2 PRO A 13 -8.487 7.700 0.912 1.00 0.25 H new ATOM 0 HB3 PRO A 13 -9.596 7.109 2.134 1.00 0.25 H new ATOM 0 HG2 PRO A 13 -7.171 8.804 2.447 1.00 0.26 H new ATOM 0 HG3 PRO A 13 -8.628 8.762 3.419 1.00 0.26 H new ATOM 0 HD2 PRO A 13 -6.164 7.577 4.101 1.00 0.25 H new ATOM 0 HD3 PRO A 13 -7.697 7.273 4.895 1.00 0.25 H new ATOM 208 N LEU A 14 -5.515 5.354 1.164 1.00 0.23 N ATOM 209 CA LEU A 14 -4.410 5.343 0.147 1.00 0.26 C ATOM 210 C LEU A 14 -3.391 4.234 0.446 1.00 0.27 C ATOM 211 O LEU A 14 -3.151 3.359 -0.365 1.00 0.31 O ATOM 212 CB LEU A 14 -3.751 6.717 0.308 1.00 0.26 C ATOM 213 CG LEU A 14 -3.159 7.210 -1.009 1.00 0.34 C ATOM 214 CD1 LEU A 14 -1.979 6.326 -1.413 1.00 0.46 C ATOM 215 CD2 LEU A 14 -4.224 7.169 -2.107 1.00 0.43 C ATOM 0 H LEU A 14 -5.292 4.903 2.051 1.00 0.23 H new ATOM 0 HA LEU A 14 -4.779 5.155 -0.861 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -4.487 7.435 0.669 1.00 0.26 H new ATOM 0 HB3 LEU A 14 -2.966 6.659 1.062 1.00 0.26 H new ATOM 0 HG LEU A 14 -2.814 8.236 -0.878 1.00 0.34 H new ATOM 0 HD11 LEU A 14 -1.562 6.684 -2.354 1.00 0.46 H new ATOM 0 HD12 LEU A 14 -1.213 6.365 -0.638 1.00 0.46 H new ATOM 0 HD13 LEU A 14 -2.320 5.298 -1.535 1.00 0.46 H new ATOM 0 HD21 LEU A 14 -3.794 7.522 -3.044 1.00 0.43 H new ATOM 0 HD22 LEU A 14 -4.578 6.146 -2.233 1.00 0.43 H new ATOM 0 HD23 LEU A 14 -5.060 7.810 -1.827 1.00 0.43 H new ATOM 227 N PHE A 15 -2.788 4.273 1.605 1.00 0.28 N ATOM 228 CA PHE A 15 -1.769 3.233 1.963 1.00 0.31 C ATOM 229 C PHE A 15 -2.396 1.845 1.994 1.00 0.29 C ATOM 230 O PHE A 15 -1.864 0.920 1.431 1.00 0.31 O ATOM 231 CB PHE A 15 -1.287 3.599 3.351 1.00 0.34 C ATOM 232 CG PHE A 15 0.129 4.120 3.286 1.00 0.45 C ATOM 233 CD1 PHE A 15 0.381 5.408 2.797 1.00 0.52 C ATOM 234 CD2 PHE A 15 1.189 3.314 3.714 1.00 0.69 C ATOM 235 CE1 PHE A 15 1.694 5.890 2.737 1.00 0.64 C ATOM 236 CE2 PHE A 15 2.503 3.794 3.654 1.00 0.80 C ATOM 237 CZ PHE A 15 2.757 5.082 3.166 1.00 0.71 C ATOM 0 H PHE A 15 -2.955 4.979 2.322 1.00 0.28 H new ATOM 0 HA PHE A 15 -0.960 3.208 1.233 1.00 0.31 H new ATOM 0 HB2 PHE A 15 -1.942 4.355 3.785 1.00 0.34 H new ATOM 0 HB3 PHE A 15 -1.333 2.726 4.002 1.00 0.34 H new ATOM 0 HD1 PHE A 15 -0.438 6.030 2.466 1.00 0.52 H new ATOM 0 HD2 PHE A 15 0.994 2.321 4.091 1.00 0.69 H new ATOM 0 HE1 PHE A 15 1.888 6.883 2.361 1.00 0.64 H new ATOM 0 HE2 PHE A 15 3.321 3.171 3.984 1.00 0.80 H new ATOM 0 HZ PHE A 15 3.770 5.453 3.120 1.00 0.71 H new ATOM 247 N LYS A 16 -3.528 1.691 2.641 1.00 0.26 N ATOM 248 CA LYS A 16 -4.189 0.343 2.689 1.00 0.26 C ATOM 249 C LYS A 16 -4.297 -0.250 1.276 1.00 0.27 C ATOM 250 O LYS A 16 -4.420 -1.445 1.102 1.00 0.28 O ATOM 251 CB LYS A 16 -5.576 0.594 3.295 1.00 0.27 C ATOM 252 CG LYS A 16 -6.656 0.669 2.200 1.00 0.28 C ATOM 253 CD LYS A 16 -6.386 1.874 1.292 1.00 0.26 C ATOM 254 CE LYS A 16 -7.701 2.497 0.827 1.00 0.29 C ATOM 255 NZ LYS A 16 -7.421 2.972 -0.567 1.00 0.34 N ATOM 0 H LYS A 16 -4.021 2.434 3.135 1.00 0.26 H new ATOM 0 HA LYS A 16 -3.621 -0.375 3.281 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -5.820 -0.204 3.996 1.00 0.27 H new ATOM 0 HB3 LYS A 16 -5.565 1.524 3.863 1.00 0.27 H new ATOM 0 HG2 LYS A 16 -6.656 -0.249 1.612 1.00 0.28 H new ATOM 0 HG3 LYS A 16 -7.643 0.757 2.654 1.00 0.28 H new ATOM 0 HD2 LYS A 16 -5.795 2.616 1.828 1.00 0.26 H new ATOM 0 HD3 LYS A 16 -5.799 1.562 0.428 1.00 0.26 H new ATOM 0 HE2 LYS A 16 -8.512 1.769 0.843 1.00 0.29 H new ATOM 0 HE3 LYS A 16 -8.000 3.321 1.474 1.00 0.29 H new ATOM 0 HZ1 LYS A 16 -8.309 3.274 -1.016 1.00 0.34 H new ATOM 0 HZ2 LYS A 16 -6.759 3.774 -0.534 1.00 0.34 H new ATOM 0 HZ3 LYS A 16 -7.000 2.198 -1.120 1.00 0.34 H new ATOM 269 N THR A 17 -4.227 0.581 0.270 1.00 0.28 N ATOM 270 CA THR A 17 -4.296 0.091 -1.125 1.00 0.32 C ATOM 271 C THR A 17 -2.896 -0.340 -1.501 1.00 0.35 C ATOM 272 O THR A 17 -2.684 -1.418 -2.018 1.00 0.38 O ATOM 273 CB THR A 17 -4.764 1.288 -1.949 1.00 0.34 C ATOM 274 OG1 THR A 17 -6.190 1.359 -1.908 1.00 0.35 O ATOM 275 CG2 THR A 17 -4.283 1.122 -3.385 1.00 0.40 C ATOM 0 H THR A 17 -4.124 1.591 0.364 1.00 0.28 H new ATOM 0 HA THR A 17 -4.971 -0.751 -1.281 1.00 0.32 H new ATOM 0 HB THR A 17 -4.353 2.211 -1.540 1.00 0.34 H new ATOM 0 HG1 THR A 17 -6.546 0.549 -1.487 1.00 0.35 H new ATOM 0 HG21 THR A 17 -4.613 1.973 -3.980 1.00 0.40 H new ATOM 0 HG22 THR A 17 -3.194 1.069 -3.400 1.00 0.40 H new ATOM 0 HG23 THR A 17 -4.697 0.204 -3.803 1.00 0.40 H new ATOM 283 N LEU A 18 -1.924 0.465 -1.151 1.00 0.36 N ATOM 284 CA LEU A 18 -0.525 0.058 -1.391 1.00 0.41 C ATOM 285 C LEU A 18 -0.264 -1.138 -0.480 1.00 0.39 C ATOM 286 O LEU A 18 0.516 -2.022 -0.786 1.00 0.42 O ATOM 287 CB LEU A 18 0.338 1.259 -0.997 1.00 0.45 C ATOM 288 CG LEU A 18 1.521 1.352 -1.962 1.00 0.54 C ATOM 289 CD1 LEU A 18 2.295 0.031 -1.942 1.00 0.59 C ATOM 290 CD2 LEU A 18 0.998 1.608 -3.378 1.00 0.60 C ATOM 0 H LEU A 18 -2.047 1.378 -0.713 1.00 0.36 H new ATOM 0 HA LEU A 18 -0.310 -0.222 -2.422 1.00 0.41 H new ATOM 0 HB2 LEU A 18 -0.251 2.175 -1.033 1.00 0.45 H new ATOM 0 HB3 LEU A 18 0.694 1.148 0.027 1.00 0.45 H new ATOM 0 HG LEU A 18 2.178 2.167 -1.659 1.00 0.54 H new ATOM 0 HD11 LEU A 18 3.139 0.093 -2.629 1.00 0.59 H new ATOM 0 HD12 LEU A 18 2.661 -0.161 -0.933 1.00 0.59 H new ATOM 0 HD13 LEU A 18 1.636 -0.781 -2.250 1.00 0.59 H new ATOM 0 HD21 LEU A 18 1.838 1.675 -4.069 1.00 0.60 H new ATOM 0 HD22 LEU A 18 0.345 0.788 -3.678 1.00 0.60 H new ATOM 0 HD23 LEU A 18 0.438 2.543 -3.396 1.00 0.60 H new ATOM 302 N LEU A 19 -0.979 -1.195 0.621 1.00 0.35 N ATOM 303 CA LEU A 19 -0.836 -2.356 1.531 1.00 0.35 C ATOM 304 C LEU A 19 -1.577 -3.518 0.892 1.00 0.34 C ATOM 305 O LEU A 19 -1.071 -4.618 0.814 1.00 0.35 O ATOM 306 CB LEU A 19 -1.493 -1.961 2.846 1.00 0.34 C ATOM 307 CG LEU A 19 -0.657 -0.891 3.553 1.00 0.39 C ATOM 308 CD1 LEU A 19 -1.439 -0.340 4.746 1.00 0.44 C ATOM 309 CD2 LEU A 19 0.649 -1.510 4.052 1.00 0.47 C ATOM 0 H LEU A 19 -1.650 -0.487 0.919 1.00 0.35 H new ATOM 0 HA LEU A 19 0.202 -2.640 1.705 1.00 0.35 H new ATOM 0 HB2 LEU A 19 -2.498 -1.583 2.660 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -1.595 -2.836 3.488 1.00 0.34 H new ATOM 0 HG LEU A 19 -0.436 -0.085 2.854 1.00 0.39 H new ATOM 0 HD11 LEU A 19 -0.845 0.422 5.250 1.00 0.44 H new ATOM 0 HD12 LEU A 19 -2.373 0.101 4.397 1.00 0.44 H new ATOM 0 HD13 LEU A 19 -1.658 -1.149 5.443 1.00 0.44 H new ATOM 0 HD21 LEU A 19 1.244 -0.748 4.555 1.00 0.47 H new ATOM 0 HD22 LEU A 19 0.426 -2.316 4.751 1.00 0.47 H new ATOM 0 HD23 LEU A 19 1.210 -1.908 3.206 1.00 0.47 H new ATOM 321 N SER A 20 -2.760 -3.265 0.369 1.00 0.33 N ATOM 322 CA SER A 20 -3.493 -4.351 -0.333 1.00 0.36 C ATOM 323 C SER A 20 -2.613 -4.794 -1.496 1.00 0.37 C ATOM 324 O SER A 20 -2.538 -5.963 -1.828 1.00 0.38 O ATOM 325 CB SER A 20 -4.795 -3.728 -0.838 1.00 0.38 C ATOM 326 OG SER A 20 -5.604 -3.362 0.275 1.00 0.37 O ATOM 0 H SER A 20 -3.236 -2.363 0.402 1.00 0.33 H new ATOM 0 HA SER A 20 -3.715 -5.212 0.298 1.00 0.36 H new ATOM 0 HB2 SER A 20 -4.579 -2.852 -1.449 1.00 0.38 H new ATOM 0 HB3 SER A 20 -5.328 -4.436 -1.473 1.00 0.38 H new ATOM 0 HG SER A 20 -5.574 -2.390 0.396 1.00 0.37 H new ATOM 332 N ALA A 21 -1.902 -3.856 -2.091 1.00 0.39 N ATOM 333 CA ALA A 21 -0.984 -4.211 -3.194 1.00 0.42 C ATOM 334 C ALA A 21 0.085 -5.152 -2.663 1.00 0.39 C ATOM 335 O ALA A 21 0.379 -6.182 -3.244 1.00 0.42 O ATOM 336 CB ALA A 21 -0.368 -2.888 -3.639 1.00 0.46 C ATOM 0 H ALA A 21 -1.928 -2.865 -1.850 1.00 0.39 H new ATOM 0 HA ALA A 21 -1.484 -4.714 -4.022 1.00 0.42 H new ATOM 0 HB1 ALA A 21 0.328 -3.068 -4.458 1.00 0.46 H new ATOM 0 HB2 ALA A 21 -1.156 -2.214 -3.974 1.00 0.46 H new ATOM 0 HB3 ALA A 21 0.165 -2.435 -2.803 1.00 0.46 H new ATOM 342 N VAL A 22 0.634 -4.813 -1.535 1.00 0.36 N ATOM 343 CA VAL A 22 1.665 -5.677 -0.906 1.00 0.36 C ATOM 344 C VAL A 22 1.008 -6.955 -0.400 1.00 0.33 C ATOM 345 O VAL A 22 1.537 -8.038 -0.548 1.00 0.32 O ATOM 346 CB VAL A 22 2.194 -4.816 0.223 1.00 0.39 C ATOM 347 CG1 VAL A 22 1.800 -5.399 1.587 1.00 0.41 C ATOM 348 CG2 VAL A 22 3.711 -4.745 0.110 1.00 0.47 C ATOM 0 H VAL A 22 0.410 -3.964 -1.016 1.00 0.36 H new ATOM 0 HA VAL A 22 2.462 -5.997 -1.577 1.00 0.36 H new ATOM 0 HB VAL A 22 1.762 -3.818 0.146 1.00 0.39 H new ATOM 0 HG11 VAL A 22 2.191 -4.763 2.381 1.00 0.41 H new ATOM 0 HG12 VAL A 22 0.714 -5.447 1.662 1.00 0.41 H new ATOM 0 HG13 VAL A 22 2.215 -6.402 1.688 1.00 0.41 H new ATOM 0 HG21 VAL A 22 4.107 -4.128 0.916 1.00 0.47 H new ATOM 0 HG22 VAL A 22 4.129 -5.749 0.182 1.00 0.47 H new ATOM 0 HG23 VAL A 22 3.984 -4.307 -0.850 1.00 0.47 H new ATOM 358 N GLY A 23 -0.173 -6.832 0.149 1.00 0.33 N ATOM 359 CA GLY A 23 -0.910 -8.040 0.619 1.00 0.34 C ATOM 360 C GLY A 23 -1.062 -8.985 -0.573 1.00 0.33 C ATOM 361 O GLY A 23 -1.238 -10.168 -0.425 1.00 0.34 O ATOM 0 H GLY A 23 -0.658 -5.946 0.292 1.00 0.33 H new ATOM 0 HA2 GLY A 23 -0.367 -8.529 1.428 1.00 0.34 H new ATOM 0 HA3 GLY A 23 -1.887 -7.762 1.014 1.00 0.34 H new ATOM 365 N SER A 24 -0.950 -8.463 -1.763 1.00 0.34 N ATOM 366 CA SER A 24 -1.047 -9.323 -2.980 1.00 0.37 C ATOM 367 C SER A 24 0.365 -9.713 -3.449 1.00 0.35 C ATOM 368 O SER A 24 0.572 -10.738 -4.064 1.00 0.36 O ATOM 369 CB SER A 24 -1.755 -8.453 -4.026 1.00 0.46 C ATOM 370 OG SER A 24 -0.793 -7.701 -4.764 1.00 0.48 O ATOM 0 H SER A 24 -0.795 -7.472 -1.948 1.00 0.34 H new ATOM 0 HA SER A 24 -1.591 -10.251 -2.801 1.00 0.37 H new ATOM 0 HB2 SER A 24 -2.335 -9.081 -4.702 1.00 0.46 H new ATOM 0 HB3 SER A 24 -2.458 -7.779 -3.536 1.00 0.46 H new ATOM 0 HG SER A 24 -0.601 -6.863 -4.293 1.00 0.48 H new