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 -2.754 1.002 -0.369 1.00 0.00 N ATOM 210 CA LYS A 13 -1.897 1.085 0.802 1.00 0.00 C ATOM 211 C LYS A 13 -0.862 -0.041 0.751 1.00 0.00 C ATOM 212 O LYS A 13 0.331 0.199 0.923 1.00 0.00 O ATOM 213 CB LYS A 13 -2.736 1.093 2.080 1.00 0.00 C ATOM 214 CG LYS A 13 -3.582 2.364 2.173 1.00 0.00 C ATOM 215 CD LYS A 13 -2.773 3.520 2.764 1.00 0.00 C ATOM 216 CE LYS A 13 -3.627 4.784 2.881 1.00 0.00 C ATOM 217 NZ LYS A 13 -2.834 5.895 3.453 1.00 0.00 N ATOM 0 HA LYS A 13 -1.345 2.025 0.806 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.385 0.218 2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.082 1.023 2.949 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.943 2.638 1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.460 2.176 2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.396 3.239 3.747 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.905 3.720 2.135 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.004 5.067 1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.494 4.587 3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.429 6.745 3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.495 5.628 4.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.020 6.094 2.837 1.00 0.00 H new ATOM 231 N ALA A 14 -1.358 -1.247 0.515 1.00 0.00 N ATOM 232 CA ALA A 14 -0.503 -2.421 0.513 1.00 0.00 C ATOM 233 C ALA A 14 0.508 -2.309 -0.630 1.00 0.00 C ATOM 234 O ALA A 14 1.656 -2.728 -0.492 1.00 0.00 O ATOM 235 CB ALA A 14 -1.363 -3.681 0.409 1.00 0.00 C ATOM 0 H ALA A 14 -2.342 -1.436 0.324 1.00 0.00 H new ATOM 0 HA ALA A 14 0.059 -2.487 1.445 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.720 -4.561 0.408 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.042 -3.729 1.260 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.941 -3.652 -0.515 1.00 0.00 H new ATOM 241 N ILE A 15 0.043 -1.743 -1.734 1.00 0.00 N ATOM 242 CA ILE A 15 0.872 -1.629 -2.923 1.00 0.00 C ATOM 243 C ILE A 15 1.938 -0.556 -2.695 1.00 0.00 C ATOM 244 O ILE A 15 3.105 -0.755 -3.028 1.00 0.00 O ATOM 245 CB ILE A 15 0.005 -1.382 -4.159 1.00 0.00 C ATOM 246 CG1 ILE A 15 -0.854 -2.607 -4.481 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.860 -0.952 -5.352 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.118 -2.206 -5.242 1.00 0.00 C ATOM 0 H ILE A 15 -0.897 -1.358 -1.831 1.00 0.00 H new ATOM 0 HA ILE A 15 1.397 -2.565 -3.113 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.676 -0.560 -3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.276 -3.314 -5.076 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.128 -3.116 -3.557 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.219 -0.783 -6.217 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.389 -0.031 -5.107 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.582 -1.735 -5.583 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.710 -3.095 -5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.706 -1.518 -4.634 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.841 -1.719 -6.177 1.00 0.00 H new ATOM 260 N SER A 16 1.498 0.558 -2.127 1.00 0.00 N ATOM 261 CA SER A 16 2.406 1.650 -1.820 1.00 0.00 C ATOM 262 C SER A 16 3.493 1.171 -0.855 1.00 0.00 C ATOM 263 O SER A 16 4.666 1.499 -1.024 1.00 0.00 O ATOM 264 CB SER A 16 1.654 2.841 -1.223 1.00 0.00 C ATOM 265 OG SER A 16 0.867 3.518 -2.199 1.00 0.00 O ATOM 0 H SER A 16 0.525 0.727 -1.872 1.00 0.00 H new ATOM 0 HA SER A 16 2.872 1.978 -2.749 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.010 2.495 -0.414 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.368 3.539 -0.786 1.00 0.00 H new ATOM 0 HG SER A 16 0.401 4.271 -1.779 1.00 0.00 H new ATOM 271 N TYR A 17 3.063 0.403 0.136 1.00 0.00 N ATOM 272 CA TYR A 17 3.980 -0.097 1.146 1.00 0.00 C ATOM 273 C TYR A 17 4.950 -1.119 0.549 1.00 0.00 C ATOM 274 O TYR A 17 6.111 -1.187 0.951 1.00 0.00 O ATOM 275 CB TYR A 17 3.110 -0.791 2.197 1.00 0.00 C ATOM 276 CG TYR A 17 3.903 -1.407 3.352 1.00 0.00 C ATOM 277 CD1 TYR A 17 4.256 -0.632 4.436 1.00 0.00 C ATOM 278 CD2 TYR A 17 4.264 -2.738 3.307 1.00 0.00 C ATOM 279 CE1 TYR A 17 5.002 -1.212 5.523 1.00 0.00 C ATOM 280 CE2 TYR A 17 5.009 -3.319 4.394 1.00 0.00 C ATOM 281 CZ TYR A 17 5.341 -2.527 5.448 1.00 0.00 C ATOM 282 OH TYR A 17 6.046 -3.075 6.474 1.00 0.00 O ATOM 0 H TYR A 17 2.092 0.115 0.261 1.00 0.00 H new ATOM 0 HA TYR A 17 4.573 0.717 1.564 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.401 -0.069 2.601 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.527 -1.574 1.712 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.973 0.410 4.470 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.988 -3.344 2.457 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.286 -0.616 6.378 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.297 -4.360 4.372 1.00 0.00 H new ATOM 0 HH TYR A 17 6.217 -4.021 6.285 1.00 0.00 H new ATOM 292 N ALA A 18 4.437 -1.889 -0.400 1.00 0.00 N ATOM 293 CA ALA A 18 5.244 -2.905 -1.055 1.00 0.00 C ATOM 294 C ALA A 18 6.351 -2.228 -1.866 1.00 0.00 C ATOM 295 O ALA A 18 7.498 -2.670 -1.846 1.00 0.00 O ATOM 296 CB ALA A 18 4.345 -3.789 -1.921 1.00 0.00 C ATOM 0 H ALA A 18 3.474 -1.830 -0.731 1.00 0.00 H new ATOM 0 HA ALA A 18 5.723 -3.549 -0.318 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.949 -4.551 -2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.594 -4.270 -1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.850 -3.177 -2.675 1.00 0.00 H new ATOM 302 N VAL A 19 5.968 -1.165 -2.559 1.00 0.00 N ATOM 303 CA VAL A 19 6.899 -0.457 -3.420 1.00 0.00 C ATOM 304 C VAL A 19 7.903 0.310 -2.555 1.00 0.00 C ATOM 305 O VAL A 19 9.091 0.356 -2.871 1.00 0.00 O ATOM 306 CB VAL A 19 6.133 0.445 -4.389 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.079 1.425 -5.087 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.353 -0.384 -5.410 1.00 0.00 C ATOM 0 H VAL A 19 5.025 -0.777 -2.541 1.00 0.00 H new ATOM 0 HA VAL A 19 7.466 -1.160 -4.031 1.00 0.00 H new ATOM 0 HB VAL A 19 5.414 1.025 -3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.510 2.055 -5.771 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.570 2.050 -4.341 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.831 0.869 -5.647 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.818 0.282 -6.087 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.045 -1.002 -5.982 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.639 -1.024 -4.890 1.00 0.00 H new ATOM 318 N LYS A 20 7.388 0.892 -1.482 1.00 0.00 N ATOM 319 CA LYS A 20 8.225 1.651 -0.570 1.00 0.00 C ATOM 320 C LYS A 20 9.235 0.712 0.092 1.00 0.00 C ATOM 321 O LYS A 20 10.399 1.071 0.267 1.00 0.00 O ATOM 322 CB LYS A 20 7.362 2.427 0.428 1.00 0.00 C ATOM 323 CG LYS A 20 8.217 3.380 1.267 1.00 0.00 C ATOM 324 CD LYS A 20 8.541 4.656 0.488 1.00 0.00 C ATOM 325 CE LYS A 20 9.270 5.669 1.372 1.00 0.00 C ATOM 326 NZ LYS A 20 9.529 6.919 0.624 1.00 0.00 N ATOM 0 H LYS A 20 6.402 0.853 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 20 8.797 2.402 -1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.600 2.993 -0.108 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.840 1.729 1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.689 3.635 2.186 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.142 2.883 1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.159 4.412 -0.376 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.620 5.097 0.107 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.671 5.885 2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.212 5.245 1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.024 7.595 1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.119 6.711 -0.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.626 7.331 0.313 1.00 0.00 H new ATOM 340 N LYS A 21 8.755 -0.471 0.441 1.00 0.00 N ATOM 341 CA LYS A 21 9.613 -1.485 1.030 1.00 0.00 C ATOM 342 C LYS A 21 10.725 -1.842 0.040 1.00 0.00 C ATOM 343 O LYS A 21 11.903 -1.837 0.396 1.00 0.00 O ATOM 344 CB LYS A 21 8.788 -2.689 1.487 1.00 0.00 C ATOM 345 CG LYS A 21 9.678 -3.752 2.132 1.00 0.00 C ATOM 346 CD LYS A 21 8.847 -4.941 2.620 1.00 0.00 C ATOM 347 CE LYS A 21 9.744 -6.030 3.212 1.00 0.00 C ATOM 348 NZ LYS A 21 8.935 -7.196 3.632 1.00 0.00 N ATOM 0 H LYS A 21 7.781 -0.751 0.327 1.00 0.00 H new ATOM 0 HA LYS A 21 10.095 -1.100 1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.029 -2.365 2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.262 -3.119 0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.421 -4.094 1.412 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.222 -3.316 2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.132 -4.606 3.371 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.270 -5.351 1.791 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.484 -6.340 2.475 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.292 -5.633 4.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.559 -7.926 4.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.245 -6.899 4.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.432 -7.584 2.809 1.00 0.00 H new ATOM 362 N ALA A 22 10.311 -2.143 -1.182 1.00 0.00 N ATOM 363 CA ALA A 22 11.208 -2.761 -2.144 1.00 0.00 C ATOM 364 C ALA A 22 11.894 -1.669 -2.968 1.00 0.00 C ATOM 365 O ALA A 22 12.632 -1.966 -3.906 1.00 0.00 O ATOM 366 CB ALA A 22 10.423 -3.743 -3.017 1.00 0.00 C ATOM 0 H ALA A 22 9.367 -1.971 -1.528 1.00 0.00 H new ATOM 0 HA ALA A 22 11.986 -3.329 -1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.096 -4.206 -3.739 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.979 -4.514 -2.388 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.635 -3.209 -3.547 1.00 0.00 H new