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 -2.974 2.218 1.147 1.00 0.00 N ATOM 210 CA LYS A 13 -1.832 2.289 2.042 1.00 0.00 C ATOM 211 C LYS A 13 -1.245 0.888 2.226 1.00 0.00 C ATOM 212 O LYS A 13 -0.046 0.737 2.451 1.00 0.00 O ATOM 213 CB LYS A 13 -2.223 2.968 3.356 1.00 0.00 C ATOM 214 CG LYS A 13 -2.396 4.476 3.163 1.00 0.00 C ATOM 215 CD LYS A 13 -1.050 5.199 3.250 1.00 0.00 C ATOM 216 CE LYS A 13 -1.231 6.712 3.119 1.00 0.00 C ATOM 217 NZ LYS A 13 0.079 7.398 3.183 1.00 0.00 N ATOM 0 HA LYS A 13 -1.047 2.910 1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.151 2.537 3.730 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.458 2.779 4.109 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.856 4.672 2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.073 4.868 3.922 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.570 4.968 4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.388 4.839 2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.724 6.945 2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.879 7.077 3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.062 8.424 3.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.536 7.190 4.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.685 7.062 2.407 1.00 0.00 H new ATOM 231 N ALA A 14 -2.120 -0.103 2.122 1.00 0.00 N ATOM 232 CA ALA A 14 -1.696 -1.489 2.221 1.00 0.00 C ATOM 233 C ALA A 14 -0.758 -1.816 1.057 1.00 0.00 C ATOM 234 O ALA A 14 0.257 -2.486 1.241 1.00 0.00 O ATOM 235 CB ALA A 14 -2.925 -2.399 2.252 1.00 0.00 C ATOM 0 H ALA A 14 -3.120 0.027 1.970 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.144 -1.655 3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.606 -3.439 2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.543 -2.147 3.114 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.503 -2.261 1.338 1.00 0.00 H new ATOM 241 N ILE A 15 -1.131 -1.327 -0.116 1.00 0.00 N ATOM 242 CA ILE A 15 -0.337 -1.561 -1.311 1.00 0.00 C ATOM 243 C ILE A 15 0.977 -0.784 -1.206 1.00 0.00 C ATOM 244 O ILE A 15 2.041 -1.310 -1.526 1.00 0.00 O ATOM 245 CB ILE A 15 -1.148 -1.231 -2.566 1.00 0.00 C ATOM 246 CG1 ILE A 15 -2.305 -2.216 -2.746 1.00 0.00 C ATOM 247 CG2 ILE A 15 -0.247 -1.173 -3.801 1.00 0.00 C ATOM 248 CD1 ILE A 15 -3.423 -1.600 -3.589 1.00 0.00 C ATOM 0 H ILE A 15 -1.972 -0.770 -0.265 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.078 -2.616 -1.395 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.585 -0.241 -2.440 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.942 -3.125 -3.225 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.697 -2.504 -1.771 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.848 -0.937 -4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.511 -0.402 -3.662 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.239 -2.138 -3.943 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.233 -2.321 -3.702 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.800 -0.705 -3.095 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.034 -1.335 -4.572 1.00 0.00 H new ATOM 260 N SER A 16 0.860 0.457 -0.757 1.00 0.00 N ATOM 261 CA SER A 16 2.018 1.326 -0.646 1.00 0.00 C ATOM 262 C SER A 16 3.049 0.706 0.298 1.00 0.00 C ATOM 263 O SER A 16 4.249 0.743 0.026 1.00 0.00 O ATOM 264 CB SER A 16 1.618 2.718 -0.155 1.00 0.00 C ATOM 265 OG SER A 16 0.777 3.393 -1.087 1.00 0.00 O ATOM 0 H SER A 16 -0.021 0.881 -0.466 1.00 0.00 H new ATOM 0 HA SER A 16 2.460 1.434 -1.636 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.102 2.630 0.801 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.515 3.312 0.020 1.00 0.00 H new ATOM 0 HG SER A 16 0.543 4.277 -0.735 1.00 0.00 H new ATOM 271 N TYR A 17 2.545 0.149 1.391 1.00 0.00 N ATOM 272 CA TYR A 17 3.410 -0.454 2.390 1.00 0.00 C ATOM 273 C TYR A 17 4.028 -1.753 1.869 1.00 0.00 C ATOM 274 O TYR A 17 5.167 -2.078 2.197 1.00 0.00 O ATOM 275 CB TYR A 17 2.511 -0.775 3.586 1.00 0.00 C ATOM 276 CG TYR A 17 3.249 -1.411 4.765 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.868 -0.611 5.705 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.296 -2.785 4.891 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.562 -1.210 6.816 1.00 0.00 C ATOM 280 CE2 TYR A 17 3.991 -3.384 6.001 1.00 0.00 C ATOM 281 CZ TYR A 17 4.589 -2.566 6.908 1.00 0.00 C ATOM 282 OH TYR A 17 5.246 -3.132 7.958 1.00 0.00 O ATOM 0 H TYR A 17 1.549 0.103 1.606 1.00 0.00 H new ATOM 0 HA TYR A 17 4.226 0.220 2.649 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.031 0.144 3.924 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.718 -1.448 3.261 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.832 0.464 5.607 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.811 -3.411 4.157 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.050 -0.596 7.559 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.036 -4.457 6.111 1.00 0.00 H new ATOM 0 HH TYR A 17 5.182 -4.108 7.896 1.00 0.00 H new ATOM 292 N ALA A 18 3.248 -2.460 1.064 1.00 0.00 N ATOM 293 CA ALA A 18 3.709 -3.710 0.484 1.00 0.00 C ATOM 294 C ALA A 18 4.861 -3.426 -0.482 1.00 0.00 C ATOM 295 O ALA A 18 5.849 -4.157 -0.508 1.00 0.00 O ATOM 296 CB ALA A 18 2.537 -4.419 -0.200 1.00 0.00 C ATOM 0 H ALA A 18 2.300 -2.191 0.800 1.00 0.00 H new ATOM 0 HA ALA A 18 4.086 -4.376 1.260 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.883 -5.357 -0.635 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.758 -4.625 0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.135 -3.781 -0.987 1.00 0.00 H new ATOM 302 N VAL A 19 4.696 -2.359 -1.251 1.00 0.00 N ATOM 303 CA VAL A 19 5.691 -1.992 -2.244 1.00 0.00 C ATOM 304 C VAL A 19 6.942 -1.468 -1.536 1.00 0.00 C ATOM 305 O VAL A 19 8.062 -1.820 -1.907 1.00 0.00 O ATOM 306 CB VAL A 19 5.098 -0.986 -3.232 1.00 0.00 C ATOM 307 CG1 VAL A 19 6.194 -0.339 -4.081 1.00 0.00 C ATOM 308 CG2 VAL A 19 4.037 -1.646 -4.116 1.00 0.00 C ATOM 0 H VAL A 19 3.888 -1.738 -1.206 1.00 0.00 H new ATOM 0 HA VAL A 19 5.988 -2.864 -2.827 1.00 0.00 H new ATOM 0 HB VAL A 19 4.612 -0.198 -2.656 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.745 0.372 -4.775 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.897 0.183 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.722 -1.110 -4.642 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.631 -0.909 -4.809 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.489 -2.463 -4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.234 -2.036 -3.491 1.00 0.00 H new ATOM 318 N LYS A 20 6.711 -0.635 -0.532 1.00 0.00 N ATOM 319 CA LYS A 20 7.805 -0.067 0.237 1.00 0.00 C ATOM 320 C LYS A 20 8.595 -1.195 0.902 1.00 0.00 C ATOM 321 O LYS A 20 9.824 -1.175 0.914 1.00 0.00 O ATOM 322 CB LYS A 20 7.282 0.981 1.219 1.00 0.00 C ATOM 323 CG LYS A 20 6.942 2.287 0.499 1.00 0.00 C ATOM 324 CD LYS A 20 8.162 3.206 0.427 1.00 0.00 C ATOM 325 CE LYS A 20 7.800 4.550 -0.209 1.00 0.00 C ATOM 326 NZ LYS A 20 8.950 5.480 -0.148 1.00 0.00 N ATOM 0 H LYS A 20 5.782 -0.340 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 20 8.497 0.462 -0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.395 0.599 1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.031 1.170 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.586 2.069 -0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.131 2.794 1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.558 3.369 1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.950 2.726 -0.153 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.502 4.399 -1.246 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.945 4.985 0.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.687 6.387 -0.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.217 5.638 0.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.756 5.070 -0.662 1.00 0.00 H new ATOM 340 N LYS A 21 7.855 -2.154 1.441 1.00 0.00 N ATOM 341 CA LYS A 21 8.471 -3.279 2.126 1.00 0.00 C ATOM 342 C LYS A 21 9.333 -4.063 1.135 1.00 0.00 C ATOM 343 O LYS A 21 10.466 -4.430 1.447 1.00 0.00 O ATOM 344 CB LYS A 21 7.407 -4.129 2.822 1.00 0.00 C ATOM 345 CG LYS A 21 8.043 -5.317 3.549 1.00 0.00 C ATOM 346 CD LYS A 21 6.990 -6.115 4.320 1.00 0.00 C ATOM 347 CE LYS A 21 7.614 -7.339 4.992 1.00 0.00 C ATOM 348 NZ LYS A 21 6.582 -8.118 5.712 1.00 0.00 N ATOM 0 H LYS A 21 6.835 -2.175 1.417 1.00 0.00 H new ATOM 0 HA LYS A 21 9.133 -2.928 2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.855 -3.516 3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.687 -4.490 2.087 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.540 -5.966 2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.809 -4.959 4.237 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.526 -5.479 5.074 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.199 -6.432 3.640 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.095 -7.967 4.242 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.391 -7.022 5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.023 -8.945 6.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.142 -7.521 6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.855 -8.436 5.040 1.00 0.00 H new ATOM 362 N ALA A 22 8.765 -4.298 -0.039 1.00 0.00 N ATOM 363 CA ALA A 22 9.353 -5.237 -0.979 1.00 0.00 C ATOM 364 C ALA A 22 10.233 -4.474 -1.971 1.00 0.00 C ATOM 365 O ALA A 22 10.763 -5.060 -2.914 1.00 0.00 O ATOM 366 CB ALA A 22 8.241 -6.027 -1.673 1.00 0.00 C ATOM 0 H ALA A 22 7.904 -3.855 -0.360 1.00 0.00 H new ATOM 0 HA ALA A 22 9.988 -5.955 -0.460 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.681 -6.732 -2.378 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.663 -6.573 -0.928 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.586 -5.340 -2.208 1.00 0.00 H new