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 -2.873 1.426 0.432 1.00 0.00 N ATOM 210 CA LYS A 13 -2.180 1.647 1.689 1.00 0.00 C ATOM 211 C LYS A 13 -1.302 0.434 2.003 1.00 0.00 C ATOM 212 O LYS A 13 -0.181 0.583 2.488 1.00 0.00 O ATOM 213 CB LYS A 13 -3.178 1.987 2.799 1.00 0.00 C ATOM 214 CG LYS A 13 -3.837 3.344 2.545 1.00 0.00 C ATOM 215 CD LYS A 13 -2.951 4.486 3.046 1.00 0.00 C ATOM 216 CE LYS A 13 -3.642 5.839 2.860 1.00 0.00 C ATOM 217 NZ LYS A 13 -2.768 6.937 3.332 1.00 0.00 N ATOM 0 HA LYS A 13 -1.518 2.509 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.942 1.212 2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.666 2.001 3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.026 3.467 1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.804 3.382 3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.718 4.335 4.100 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.004 4.480 2.506 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.887 5.988 1.808 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.582 5.852 3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.252 7.848 3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.556 6.802 4.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.881 6.933 2.788 1.00 0.00 H new ATOM 231 N ALA A 14 -1.845 -0.740 1.716 1.00 0.00 N ATOM 232 CA ALA A 14 -1.107 -1.976 1.916 1.00 0.00 C ATOM 233 C ALA A 14 0.108 -1.996 0.987 1.00 0.00 C ATOM 234 O ALA A 14 1.177 -2.470 1.368 1.00 0.00 O ATOM 235 CB ALA A 14 -2.036 -3.169 1.686 1.00 0.00 C ATOM 0 H ALA A 14 -2.788 -0.862 1.346 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.740 -2.042 2.940 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.482 -4.096 1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.867 -3.125 2.390 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.422 -3.138 0.667 1.00 0.00 H new ATOM 241 N ILE A 15 -0.095 -1.475 -0.214 1.00 0.00 N ATOM 242 CA ILE A 15 0.958 -1.463 -1.214 1.00 0.00 C ATOM 243 C ILE A 15 2.029 -0.449 -0.807 1.00 0.00 C ATOM 244 O ILE A 15 3.223 -0.726 -0.913 1.00 0.00 O ATOM 245 CB ILE A 15 0.373 -1.217 -2.606 1.00 0.00 C ATOM 246 CG1 ILE A 15 -0.560 -2.356 -3.018 1.00 0.00 C ATOM 247 CG2 ILE A 15 1.483 -0.983 -3.633 1.00 0.00 C ATOM 248 CD1 ILE A 15 -1.369 -1.980 -4.262 1.00 0.00 C ATOM 0 H ILE A 15 -0.975 -1.057 -0.517 1.00 0.00 H new ATOM 0 HA ILE A 15 1.445 -2.437 -1.267 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.228 -0.308 -2.569 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.024 -3.255 -3.217 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.237 -2.591 -2.197 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.041 -0.811 -4.614 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.070 -0.112 -3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.130 -1.859 -3.676 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.024 -2.808 -4.534 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.970 -1.095 -4.052 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.690 -1.769 -5.088 1.00 0.00 H new ATOM 260 N SER A 16 1.564 0.705 -0.352 1.00 0.00 N ATOM 261 CA SER A 16 2.467 1.756 0.085 1.00 0.00 C ATOM 262 C SER A 16 3.330 1.256 1.245 1.00 0.00 C ATOM 263 O SER A 16 4.539 1.483 1.266 1.00 0.00 O ATOM 264 CB SER A 16 1.694 3.009 0.500 1.00 0.00 C ATOM 265 OG SER A 16 1.082 3.653 -0.614 1.00 0.00 O ATOM 0 H SER A 16 0.573 0.935 -0.276 1.00 0.00 H new ATOM 0 HA SER A 16 3.113 2.021 -0.752 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.929 2.738 1.227 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.371 3.706 0.994 1.00 0.00 H new ATOM 0 HG SER A 16 0.597 4.447 -0.307 1.00 0.00 H new ATOM 271 N TYR A 17 2.676 0.585 2.181 1.00 0.00 N ATOM 272 CA TYR A 17 3.362 0.081 3.359 1.00 0.00 C ATOM 273 C TYR A 17 4.337 -1.038 2.989 1.00 0.00 C ATOM 274 O TYR A 17 5.402 -1.162 3.591 1.00 0.00 O ATOM 275 CB TYR A 17 2.272 -0.488 4.270 1.00 0.00 C ATOM 276 CG TYR A 17 2.799 -1.053 5.591 1.00 0.00 C ATOM 277 CD1 TYR A 17 2.966 -0.221 6.679 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.107 -2.394 5.695 1.00 0.00 C ATOM 279 CE1 TYR A 17 3.461 -0.752 7.923 1.00 0.00 C ATOM 280 CE2 TYR A 17 3.603 -2.926 6.938 1.00 0.00 C ATOM 281 CZ TYR A 17 3.755 -2.078 7.990 1.00 0.00 C ATOM 282 OH TYR A 17 4.224 -2.580 9.165 1.00 0.00 O ATOM 0 H TYR A 17 1.678 0.378 2.148 1.00 0.00 H new ATOM 0 HA TYR A 17 3.935 0.874 3.838 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.547 0.296 4.486 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.741 -1.276 3.736 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.725 0.829 6.598 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.976 -3.045 4.843 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.596 -0.112 8.782 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.848 -3.974 7.032 1.00 0.00 H new ATOM 0 HH TYR A 17 4.390 -3.541 9.067 1.00 0.00 H new ATOM 292 N ALA A 18 3.938 -1.824 2.000 1.00 0.00 N ATOM 293 CA ALA A 18 4.776 -2.911 1.523 1.00 0.00 C ATOM 294 C ALA A 18 6.054 -2.333 0.911 1.00 0.00 C ATOM 295 O ALA A 18 7.147 -2.843 1.153 1.00 0.00 O ATOM 296 CB ALA A 18 3.988 -3.765 0.527 1.00 0.00 C ATOM 0 H ALA A 18 3.045 -1.730 1.516 1.00 0.00 H new ATOM 0 HA ALA A 18 5.069 -3.560 2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.617 -4.580 0.169 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.106 -4.176 1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.679 -3.148 -0.317 1.00 0.00 H new ATOM 302 N VAL A 19 5.873 -1.277 0.131 1.00 0.00 N ATOM 303 CA VAL A 19 6.991 -0.657 -0.558 1.00 0.00 C ATOM 304 C VAL A 19 7.903 0.024 0.466 1.00 0.00 C ATOM 305 O VAL A 19 9.125 -0.074 0.377 1.00 0.00 O ATOM 306 CB VAL A 19 6.476 0.303 -1.632 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.566 1.293 -2.050 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.939 -0.464 -2.842 1.00 0.00 C ATOM 0 H VAL A 19 4.969 -0.836 -0.039 1.00 0.00 H new ATOM 0 HA VAL A 19 7.587 -1.410 -1.073 1.00 0.00 H new ATOM 0 HB VAL A 19 5.651 0.873 -1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.174 1.964 -2.814 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.881 1.874 -1.184 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.420 0.746 -2.450 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.579 0.242 -3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.736 -1.072 -3.270 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.119 -1.110 -2.529 1.00 0.00 H new ATOM 318 N LYS A 20 7.271 0.701 1.414 1.00 0.00 N ATOM 319 CA LYS A 20 8.009 1.457 2.411 1.00 0.00 C ATOM 320 C LYS A 20 8.801 0.491 3.294 1.00 0.00 C ATOM 321 O LYS A 20 9.935 0.779 3.673 1.00 0.00 O ATOM 322 CB LYS A 20 7.066 2.373 3.194 1.00 0.00 C ATOM 323 CG LYS A 20 6.563 3.522 2.315 1.00 0.00 C ATOM 324 CD LYS A 20 7.514 4.718 2.379 1.00 0.00 C ATOM 325 CE LYS A 20 7.024 5.856 1.481 1.00 0.00 C ATOM 326 NZ LYS A 20 7.947 7.011 1.558 1.00 0.00 N ATOM 0 H LYS A 20 6.257 0.741 1.512 1.00 0.00 H new ATOM 0 HA LYS A 20 8.732 2.117 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.219 1.797 3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.584 2.776 4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.470 3.182 1.284 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.568 3.826 2.641 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.593 5.070 3.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.513 4.410 2.070 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.952 5.509 0.450 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.023 6.162 1.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.600 7.774 0.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.995 7.352 2.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.895 6.719 1.246 1.00 0.00 H new ATOM 340 N LYS A 21 8.172 -0.635 3.597 1.00 0.00 N ATOM 341 CA LYS A 21 8.825 -1.669 4.382 1.00 0.00 C ATOM 342 C LYS A 21 9.982 -2.261 3.575 1.00 0.00 C ATOM 343 O LYS A 21 11.105 -2.355 4.071 1.00 0.00 O ATOM 344 CB LYS A 21 7.806 -2.710 4.850 1.00 0.00 C ATOM 345 CG LYS A 21 8.479 -3.797 5.692 1.00 0.00 C ATOM 346 CD LYS A 21 7.451 -4.807 6.206 1.00 0.00 C ATOM 347 CE LYS A 21 8.132 -5.932 6.986 1.00 0.00 C ATOM 348 NZ LYS A 21 7.134 -6.922 7.447 1.00 0.00 N ATOM 0 H LYS A 21 7.217 -0.854 3.313 1.00 0.00 H new ATOM 0 HA LYS A 21 9.253 -1.245 5.290 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.026 -2.223 5.435 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.321 -3.163 3.986 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.232 -4.311 5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.998 -3.340 6.535 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.728 -4.302 6.846 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.896 -5.226 5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.874 -6.422 6.356 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.664 -5.518 7.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.614 -7.679 7.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.441 -6.454 8.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.644 -7.330 6.625 1.00 0.00 H new ATOM 362 N ALA A 22 9.670 -2.644 2.347 1.00 0.00 N ATOM 363 CA ALA A 22 10.532 -3.549 1.603 1.00 0.00 C ATOM 364 C ALA A 22 11.471 -2.735 0.712 1.00 0.00 C ATOM 365 O ALA A 22 12.230 -3.298 -0.074 1.00 0.00 O ATOM 366 CB ALA A 22 9.673 -4.530 0.803 1.00 0.00 C ATOM 0 H ALA A 22 8.833 -2.345 1.847 1.00 0.00 H new ATOM 0 HA ALA A 22 11.150 -4.136 2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.319 -5.208 0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.046 -5.104 1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.041 -3.977 0.108 1.00 0.00 H new