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 -2.826 0.735 0.101 1.00 0.00 N ATOM 210 CA LYS A 13 -1.975 0.544 1.264 1.00 0.00 C ATOM 211 C LYS A 13 -1.023 -0.626 1.006 1.00 0.00 C ATOM 212 O LYS A 13 0.183 -0.506 1.213 1.00 0.00 O ATOM 213 CB LYS A 13 -2.822 0.381 2.527 1.00 0.00 C ATOM 214 CG LYS A 13 -3.548 1.682 2.872 1.00 0.00 C ATOM 215 CD LYS A 13 -2.625 2.643 3.626 1.00 0.00 C ATOM 216 CE LYS A 13 -3.406 3.836 4.176 1.00 0.00 C ATOM 217 NZ LYS A 13 -3.811 4.742 3.079 1.00 0.00 N ATOM 0 HA LYS A 13 -1.358 1.426 1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.549 -0.418 2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.185 0.084 3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.905 2.157 1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.425 1.463 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.136 2.115 4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.838 2.995 2.959 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.289 3.485 4.710 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.793 4.379 4.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.340 5.547 3.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.964 5.091 2.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.414 4.226 2.407 1.00 0.00 H new ATOM 231 N ALA A 14 -1.601 -1.731 0.559 1.00 0.00 N ATOM 232 CA ALA A 14 -0.833 -2.947 0.351 1.00 0.00 C ATOM 233 C ALA A 14 0.193 -2.713 -0.759 1.00 0.00 C ATOM 234 O ALA A 14 1.305 -3.235 -0.701 1.00 0.00 O ATOM 235 CB ALA A 14 -1.783 -4.102 0.033 1.00 0.00 C ATOM 0 H ALA A 14 -2.593 -1.810 0.335 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.285 -3.215 1.255 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.207 -5.014 -0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.472 -4.246 0.865 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.348 -3.870 -0.870 1.00 0.00 H new ATOM 241 N ILE A 15 -0.218 -1.927 -1.744 1.00 0.00 N ATOM 242 CA ILE A 15 0.630 -1.666 -2.895 1.00 0.00 C ATOM 243 C ILE A 15 1.770 -0.733 -2.483 1.00 0.00 C ATOM 244 O ILE A 15 2.923 -0.956 -2.850 1.00 0.00 O ATOM 245 CB ILE A 15 -0.203 -1.140 -4.066 1.00 0.00 C ATOM 246 CG1 ILE A 15 -1.144 -2.221 -4.599 1.00 0.00 C ATOM 247 CG2 ILE A 15 0.694 -0.569 -5.165 1.00 0.00 C ATOM 248 CD1 ILE A 15 -2.373 -1.599 -5.267 1.00 0.00 C ATOM 0 H ILE A 15 -1.126 -1.463 -1.769 1.00 0.00 H new ATOM 0 HA ILE A 15 1.087 -2.590 -3.249 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.825 -0.323 -3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.614 -2.848 -5.316 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.459 -2.869 -3.781 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.076 -0.202 -5.985 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.286 0.252 -4.761 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.360 -1.349 -5.533 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.025 -2.390 -5.637 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.914 -0.993 -4.541 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.056 -0.971 -6.100 1.00 0.00 H new ATOM 260 N SER A 16 1.409 0.292 -1.726 1.00 0.00 N ATOM 261 CA SER A 16 2.392 1.237 -1.225 1.00 0.00 C ATOM 262 C SER A 16 3.426 0.507 -0.365 1.00 0.00 C ATOM 263 O SER A 16 4.624 0.767 -0.474 1.00 0.00 O ATOM 264 CB SER A 16 1.724 2.352 -0.419 1.00 0.00 C ATOM 265 OG SER A 16 1.002 3.255 -1.253 1.00 0.00 O ATOM 0 H SER A 16 0.448 0.489 -1.447 1.00 0.00 H new ATOM 0 HA SER A 16 2.894 1.694 -2.078 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.046 1.914 0.313 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.483 2.901 0.138 1.00 0.00 H new ATOM 0 HG SER A 16 0.589 3.951 -0.701 1.00 0.00 H new ATOM 271 N TYR A 17 2.928 -0.391 0.471 1.00 0.00 N ATOM 272 CA TYR A 17 3.790 -1.135 1.373 1.00 0.00 C ATOM 273 C TYR A 17 4.691 -2.099 0.598 1.00 0.00 C ATOM 274 O TYR A 17 5.838 -2.326 0.981 1.00 0.00 O ATOM 275 CB TYR A 17 2.857 -1.944 2.277 1.00 0.00 C ATOM 276 CG TYR A 17 3.585 -2.776 3.334 1.00 0.00 C ATOM 277 CD1 TYR A 17 3.919 -2.210 4.549 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.906 -4.093 3.075 1.00 0.00 C ATOM 279 CE1 TYR A 17 4.602 -2.995 5.544 1.00 0.00 C ATOM 280 CE2 TYR A 17 4.590 -4.877 4.070 1.00 0.00 C ATOM 281 CZ TYR A 17 4.905 -4.290 5.256 1.00 0.00 C ATOM 282 OH TYR A 17 5.550 -5.030 6.196 1.00 0.00 O ATOM 0 H TYR A 17 1.937 -0.621 0.543 1.00 0.00 H new ATOM 0 HA TYR A 17 4.433 -0.458 1.935 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.169 -1.261 2.776 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.254 -2.608 1.658 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.668 -1.179 4.752 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.644 -4.536 2.125 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.868 -2.565 6.498 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.847 -5.908 3.879 1.00 0.00 H new ATOM 0 HH TYR A 17 5.700 -5.936 5.853 1.00 0.00 H new ATOM 292 N ALA A 18 4.139 -2.640 -0.478 1.00 0.00 N ATOM 293 CA ALA A 18 4.880 -3.569 -1.314 1.00 0.00 C ATOM 294 C ALA A 18 6.045 -2.832 -1.978 1.00 0.00 C ATOM 295 O ALA A 18 7.145 -3.371 -2.083 1.00 0.00 O ATOM 296 CB ALA A 18 3.934 -4.205 -2.334 1.00 0.00 C ATOM 0 H ALA A 18 3.186 -2.452 -0.790 1.00 0.00 H new ATOM 0 HA ALA A 18 5.300 -4.376 -0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.490 -4.902 -2.961 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.142 -4.740 -1.811 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.495 -3.426 -2.958 1.00 0.00 H new ATOM 302 N VAL A 19 5.763 -1.612 -2.409 1.00 0.00 N ATOM 303 CA VAL A 19 6.769 -0.800 -3.072 1.00 0.00 C ATOM 304 C VAL A 19 7.826 -0.372 -2.052 1.00 0.00 C ATOM 305 O VAL A 19 9.024 -0.442 -2.326 1.00 0.00 O ATOM 306 CB VAL A 19 6.105 0.384 -3.778 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.145 1.427 -4.194 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.287 -0.085 -4.983 1.00 0.00 C ATOM 0 H VAL A 19 4.851 -1.165 -2.312 1.00 0.00 H new ATOM 0 HA VAL A 19 7.277 -1.377 -3.844 1.00 0.00 H new ATOM 0 HB VAL A 19 5.421 0.855 -3.072 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.647 2.258 -4.694 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.666 1.795 -3.310 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.864 0.972 -4.875 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.826 0.776 -5.467 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.941 -0.592 -5.692 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.510 -0.773 -4.650 1.00 0.00 H new ATOM 318 N LYS A 20 7.345 0.063 -0.896 1.00 0.00 N ATOM 319 CA LYS A 20 8.225 0.609 0.123 1.00 0.00 C ATOM 320 C LYS A 20 9.110 -0.509 0.678 1.00 0.00 C ATOM 321 O LYS A 20 10.265 -0.274 1.032 1.00 0.00 O ATOM 322 CB LYS A 20 7.415 1.341 1.194 1.00 0.00 C ATOM 323 CG LYS A 20 6.874 2.669 0.659 1.00 0.00 C ATOM 324 CD LYS A 20 7.907 3.786 0.816 1.00 0.00 C ATOM 325 CE LYS A 20 7.373 5.108 0.263 1.00 0.00 C ATOM 326 NZ LYS A 20 8.383 6.179 0.415 1.00 0.00 N ATOM 0 H LYS A 20 6.357 0.048 -0.643 1.00 0.00 H new ATOM 0 HA LYS A 20 8.889 1.358 -0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.587 0.712 1.522 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.041 1.524 2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.608 2.560 -0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.962 2.935 1.193 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.162 3.905 1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.825 3.514 0.294 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.114 4.991 -0.789 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.458 5.385 0.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.004 7.070 0.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.610 6.302 1.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.245 5.919 -0.105 1.00 0.00 H new ATOM 340 N LYS A 21 8.535 -1.701 0.739 1.00 0.00 N ATOM 341 CA LYS A 21 9.279 -2.870 1.175 1.00 0.00 C ATOM 342 C LYS A 21 10.440 -3.120 0.211 1.00 0.00 C ATOM 343 O LYS A 21 11.522 -3.529 0.628 1.00 0.00 O ATOM 344 CB LYS A 21 8.345 -4.071 1.336 1.00 0.00 C ATOM 345 CG LYS A 21 9.119 -5.312 1.786 1.00 0.00 C ATOM 346 CD LYS A 21 8.169 -6.477 2.072 1.00 0.00 C ATOM 347 CE LYS A 21 8.947 -7.737 2.456 1.00 0.00 C ATOM 348 NZ LYS A 21 8.019 -8.861 2.711 1.00 0.00 N ATOM 0 H LYS A 21 7.562 -1.882 0.494 1.00 0.00 H new ATOM 0 HA LYS A 21 9.713 -2.698 2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.569 -3.838 2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.842 -4.275 0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.832 -5.600 1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.696 -5.080 2.681 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.488 -6.206 2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.558 -6.677 1.192 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.638 -8.003 1.656 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.547 -7.544 3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.563 -9.708 2.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.376 -8.611 3.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.465 -9.055 1.853 1.00 0.00 H new ATOM 362 N ALA A 22 10.175 -2.863 -1.062 1.00 0.00 N ATOM 363 CA ALA A 22 11.137 -3.176 -2.105 1.00 0.00 C ATOM 364 C ALA A 22 11.993 -1.941 -2.392 1.00 0.00 C ATOM 365 O ALA A 22 12.815 -1.950 -3.307 1.00 0.00 O ATOM 366 CB ALA A 22 10.398 -3.676 -3.349 1.00 0.00 C ATOM 0 H ALA A 22 9.308 -2.442 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 22 11.807 -3.973 -1.782 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.120 -3.911 -4.131 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.830 -4.572 -3.099 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.718 -2.902 -3.704 1.00 0.00 H new