USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N LYS A 13 -2.654 0.924 -0.208 1.00 0.00 N ATOM 210 CA LYS A 13 -1.704 0.880 0.891 1.00 0.00 C ATOM 211 C LYS A 13 -0.731 -0.280 0.673 1.00 0.00 C ATOM 212 O LYS A 13 0.483 -0.103 0.764 1.00 0.00 O ATOM 213 CB LYS A 13 -2.440 0.822 2.232 1.00 0.00 C ATOM 214 CG LYS A 13 -3.229 2.109 2.480 1.00 0.00 C ATOM 215 CD LYS A 13 -2.331 3.197 3.074 1.00 0.00 C ATOM 216 CE LYS A 13 -3.127 4.475 3.350 1.00 0.00 C ATOM 217 NZ LYS A 13 -2.245 5.525 3.905 1.00 0.00 N ATOM 0 HA LYS A 13 -1.110 1.793 0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.117 -0.032 2.243 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.723 0.670 3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.662 2.461 1.543 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.058 1.907 3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.881 2.837 4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.514 3.415 2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.588 4.829 2.428 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.935 4.263 4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.801 6.385 4.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.824 5.190 4.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.489 5.739 3.224 1.00 0.00 H new ATOM 231 N ALA A 14 -1.301 -1.443 0.389 1.00 0.00 N ATOM 232 CA ALA A 14 -0.503 -2.647 0.229 1.00 0.00 C ATOM 233 C ALA A 14 0.416 -2.486 -0.984 1.00 0.00 C ATOM 234 O ALA A 14 1.549 -2.966 -0.975 1.00 0.00 O ATOM 235 CB ALA A 14 -1.429 -3.859 0.102 1.00 0.00 C ATOM 0 H ALA A 14 -2.305 -1.577 0.266 1.00 0.00 H new ATOM 0 HA ALA A 14 0.129 -2.809 1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.831 -4.763 -0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.041 -3.945 1.000 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.075 -3.734 -0.767 1.00 0.00 H new ATOM 241 N ILE A 15 -0.106 -1.811 -1.997 1.00 0.00 N ATOM 242 CA ILE A 15 0.630 -1.636 -3.238 1.00 0.00 C ATOM 243 C ILE A 15 1.761 -0.629 -3.018 1.00 0.00 C ATOM 244 O ILE A 15 2.883 -0.840 -3.474 1.00 0.00 O ATOM 245 CB ILE A 15 -0.319 -1.257 -4.375 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.255 -2.417 -4.719 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.458 -0.766 -5.598 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.560 -1.906 -5.334 1.00 0.00 C ATOM 0 H ILE A 15 -1.030 -1.379 -1.984 1.00 0.00 H new ATOM 0 HA ILE A 15 1.094 -2.575 -3.541 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.943 -0.430 -4.036 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.761 -3.093 -5.416 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.474 -2.992 -3.819 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.241 -0.503 -6.392 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.046 0.111 -5.327 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.123 -1.555 -5.947 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.207 -2.751 -5.569 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.064 -1.250 -4.625 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.340 -1.353 -6.247 1.00 0.00 H new ATOM 260 N SER A 16 1.425 0.446 -2.317 1.00 0.00 N ATOM 261 CA SER A 16 2.407 1.466 -1.997 1.00 0.00 C ATOM 262 C SER A 16 3.537 0.861 -1.161 1.00 0.00 C ATOM 263 O SER A 16 4.708 1.173 -1.375 1.00 0.00 O ATOM 264 CB SER A 16 1.762 2.636 -1.249 1.00 0.00 C ATOM 265 OG SER A 16 0.936 3.424 -2.101 1.00 0.00 O ATOM 0 H SER A 16 0.487 0.631 -1.963 1.00 0.00 H new ATOM 0 HA SER A 16 2.819 1.849 -2.931 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.167 2.252 -0.420 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.541 3.264 -0.817 1.00 0.00 H new ATOM 0 HG SER A 16 0.542 4.159 -1.586 1.00 0.00 H new ATOM 271 N TYR A 17 3.147 0.006 -0.227 1.00 0.00 N ATOM 272 CA TYR A 17 4.110 -0.622 0.662 1.00 0.00 C ATOM 273 C TYR A 17 4.958 -1.651 -0.089 1.00 0.00 C ATOM 274 O TYR A 17 6.128 -1.850 0.234 1.00 0.00 O ATOM 275 CB TYR A 17 3.288 -1.341 1.733 1.00 0.00 C ATOM 276 CG TYR A 17 4.133 -2.032 2.805 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.548 -1.328 3.917 1.00 0.00 C ATOM 278 CD2 TYR A 17 4.478 -3.360 2.661 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.344 -1.978 4.926 1.00 0.00 C ATOM 280 CE2 TYR A 17 5.274 -4.012 3.670 1.00 0.00 C ATOM 281 CZ TYR A 17 5.667 -3.288 4.753 1.00 0.00 C ATOM 282 OH TYR A 17 6.418 -3.903 5.705 1.00 0.00 O ATOM 0 H TYR A 17 2.177 -0.267 -0.066 1.00 0.00 H new ATOM 0 HA TYR A 17 4.786 0.122 1.083 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.627 -0.620 2.214 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.652 -2.084 1.251 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.276 -0.289 4.031 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.151 -3.911 1.792 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.677 -1.438 5.800 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.552 -5.051 3.569 1.00 0.00 H new ATOM 0 HH TYR A 17 6.570 -4.837 5.449 1.00 0.00 H new ATOM 292 N ALA A 18 4.336 -2.277 -1.076 1.00 0.00 N ATOM 293 CA ALA A 18 5.024 -3.265 -1.889 1.00 0.00 C ATOM 294 C ALA A 18 6.101 -2.570 -2.725 1.00 0.00 C ATOM 295 O ALA A 18 7.220 -3.068 -2.842 1.00 0.00 O ATOM 296 CB ALA A 18 4.008 -4.014 -2.753 1.00 0.00 C ATOM 0 H ALA A 18 3.361 -2.119 -1.332 1.00 0.00 H new ATOM 0 HA ALA A 18 5.520 -4.002 -1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.525 -4.755 -3.363 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.283 -4.514 -2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.491 -3.307 -3.402 1.00 0.00 H new ATOM 302 N VAL A 19 5.725 -1.429 -3.286 1.00 0.00 N ATOM 303 CA VAL A 19 6.640 -0.667 -4.117 1.00 0.00 C ATOM 304 C VAL A 19 7.766 -0.104 -3.247 1.00 0.00 C ATOM 305 O VAL A 19 8.935 -0.163 -3.625 1.00 0.00 O ATOM 306 CB VAL A 19 5.876 0.417 -4.880 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.837 1.434 -5.499 1.00 0.00 C ATOM 308 CG2 VAL A 19 4.967 -0.200 -5.945 1.00 0.00 C ATOM 0 H VAL A 19 4.799 -1.015 -3.181 1.00 0.00 H new ATOM 0 HA VAL A 19 7.100 -1.311 -4.867 1.00 0.00 H new ATOM 0 HB VAL A 19 5.244 0.947 -4.167 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.268 2.193 -6.035 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.422 1.908 -4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.507 0.926 -6.192 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.435 0.592 -6.473 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.570 -0.767 -6.654 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.247 -0.865 -5.468 1.00 0.00 H new ATOM 318 N LYS A 20 7.373 0.427 -2.098 1.00 0.00 N ATOM 319 CA LYS A 20 8.337 0.975 -1.160 1.00 0.00 C ATOM 320 C LYS A 20 9.330 -0.117 -0.758 1.00 0.00 C ATOM 321 O LYS A 20 10.539 0.109 -0.754 1.00 0.00 O ATOM 322 CB LYS A 20 7.621 1.623 0.027 1.00 0.00 C ATOM 323 CG LYS A 20 8.625 2.195 1.029 1.00 0.00 C ATOM 324 CD LYS A 20 9.291 3.458 0.479 1.00 0.00 C ATOM 325 CE LYS A 20 10.096 4.172 1.566 1.00 0.00 C ATOM 326 NZ LYS A 20 10.684 5.422 1.038 1.00 0.00 N ATOM 0 H LYS A 20 6.401 0.489 -1.796 1.00 0.00 H new ATOM 0 HA LYS A 20 8.913 1.772 -1.629 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.965 2.417 -0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.989 0.885 0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.118 2.426 1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.386 1.447 1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.947 3.195 -0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.531 4.131 0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.451 4.397 2.416 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.887 3.517 1.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.227 5.894 1.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.315 5.200 0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.924 6.052 0.712 1.00 0.00 H new ATOM 340 N LYS A 21 8.782 -1.277 -0.429 1.00 0.00 N ATOM 341 CA LYS A 21 9.602 -2.396 0.007 1.00 0.00 C ATOM 342 C LYS A 21 10.634 -2.718 -1.076 1.00 0.00 C ATOM 343 O LYS A 21 11.788 -3.015 -0.770 1.00 0.00 O ATOM 344 CB LYS A 21 8.723 -3.587 0.393 1.00 0.00 C ATOM 345 CG LYS A 21 9.574 -4.767 0.867 1.00 0.00 C ATOM 346 CD LYS A 21 8.694 -5.905 1.384 1.00 0.00 C ATOM 347 CE LYS A 21 8.000 -6.629 0.229 1.00 0.00 C ATOM 348 NZ LYS A 21 7.348 -7.868 0.710 1.00 0.00 N ATOM 0 H LYS A 21 7.780 -1.467 -0.455 1.00 0.00 H new ATOM 0 HA LYS A 21 10.156 -2.134 0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.032 -3.292 1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.119 -3.890 -0.462 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.194 -5.126 0.045 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.250 -4.438 1.656 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.302 -6.612 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.946 -5.508 2.071 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.257 -5.973 -0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.728 -6.871 -0.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.882 -8.347 -0.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.064 -8.499 1.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.639 -7.629 1.433 1.00 0.00 H new ATOM 362 N ALA A 22 10.181 -2.647 -2.319 1.00 0.00 N ATOM 363 CA ALA A 22 10.975 -3.137 -3.433 1.00 0.00 C ATOM 364 C ALA A 22 11.802 -1.986 -4.009 1.00 0.00 C ATOM 365 O ALA A 22 12.485 -2.152 -5.019 1.00 0.00 O ATOM 366 CB ALA A 22 10.053 -3.772 -4.477 1.00 0.00 C ATOM 0 H ALA A 22 9.275 -2.258 -2.579 1.00 0.00 H new ATOM 0 HA ALA A 22 11.670 -3.908 -3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.648 -4.140 -5.313 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.510 -4.602 -4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.343 -3.027 -4.837 1.00 0.00 H new