USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0.0199 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 173:sc= 0.847 (180deg=0.808) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.149 -0.439 -1.202 1.00 10.00 N ATOM 236 CA VAL A 15 -0.972 0.451 -0.959 1.00 10.00 C ATOM 237 C VAL A 15 -0.196 -0.040 0.272 1.00 10.00 C ATOM 238 O VAL A 15 1.015 0.042 0.319 1.00 10.00 O ATOM 239 CB VAL A 15 -1.555 1.848 -0.709 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.428 2.824 -0.359 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.276 2.339 -1.969 1.00 10.00 C ATOM 0 HA VAL A 15 -0.278 0.456 -1.800 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.262 1.796 0.119 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.847 3.815 -0.182 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.084 2.481 0.540 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.281 2.872 -1.185 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.689 3.331 -1.788 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.570 2.385 -2.798 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.083 1.650 -2.218 1.00 10.00 H new ATOM 251 N LEU A 16 -0.890 -0.549 1.266 1.00 10.00 N ATOM 252 CA LEU A 16 -0.200 -1.051 2.497 1.00 10.00 C ATOM 253 C LEU A 16 0.804 -2.153 2.133 1.00 10.00 C ATOM 254 O LEU A 16 1.960 -2.095 2.510 1.00 10.00 O ATOM 255 CB LEU A 16 -1.318 -1.607 3.384 1.00 10.00 C ATOM 256 CG LEU A 16 -0.797 -1.802 4.811 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.640 -0.441 5.492 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.791 -2.656 5.602 1.00 10.00 C ATOM 0 H LEU A 16 -1.906 -0.638 1.276 1.00 10.00 H new ATOM 0 HA LEU A 16 0.364 -0.267 3.002 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.167 -0.923 3.387 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.675 -2.556 2.984 1.00 10.00 H new ATOM 0 HG LEU A 16 0.171 -2.303 4.778 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.269 -0.583 6.507 1.00 10.00 H new ATOM 0 HD12 LEU A 16 0.067 0.168 4.929 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -1.606 0.063 5.526 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.422 -2.796 6.618 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.758 -2.154 5.633 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -1.902 -3.627 5.119 1.00 10.00 H new ATOM 270 N SER A 17 0.375 -3.147 1.390 1.00 10.00 N ATOM 271 CA SER A 17 1.313 -4.241 0.986 1.00 10.00 C ATOM 272 C SER A 17 2.425 -3.661 0.106 1.00 10.00 C ATOM 273 O SER A 17 3.579 -4.030 0.224 1.00 10.00 O ATOM 274 CB SER A 17 0.466 -5.247 0.197 1.00 10.00 C ATOM 275 OG SER A 17 -0.304 -4.561 -0.785 1.00 10.00 O ATOM 0 H SER A 17 -0.581 -3.247 1.048 1.00 10.00 H new ATOM 0 HA SER A 17 1.788 -4.716 1.844 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.111 -5.983 -0.282 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.192 -5.792 0.873 1.00 10.00 H new ATOM 0 HG SER A 17 -0.843 -5.207 -1.288 1.00 10.00 H new ATOM 281 N ASP A 18 2.082 -2.738 -0.763 1.00 10.00 N ATOM 282 CA ASP A 18 3.114 -2.108 -1.640 1.00 10.00 C ATOM 283 C ASP A 18 4.084 -1.291 -0.779 1.00 10.00 C ATOM 284 O ASP A 18 5.280 -1.354 -0.966 1.00 10.00 O ATOM 285 CB ASP A 18 2.327 -1.207 -2.603 1.00 10.00 C ATOM 286 CG ASP A 18 3.231 -0.088 -3.131 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.089 -0.378 -3.951 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.051 1.041 -2.705 1.00 10.00 O ATOM 0 H ASP A 18 1.131 -2.396 -0.901 1.00 10.00 H new ATOM 0 HA ASP A 18 3.711 -2.838 -2.186 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.942 -1.798 -3.434 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.465 -0.779 -2.091 1.00 10.00 H new ATOM 293 N PHE A 19 3.576 -0.541 0.172 1.00 10.00 N ATOM 294 CA PHE A 19 4.471 0.266 1.060 1.00 10.00 C ATOM 295 C PHE A 19 5.530 -0.643 1.694 1.00 10.00 C ATOM 296 O PHE A 19 6.672 -0.262 1.850 1.00 10.00 O ATOM 297 CB PHE A 19 3.554 0.849 2.140 1.00 10.00 C ATOM 298 CG PHE A 19 3.704 2.352 2.175 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.055 3.143 1.219 1.00 10.00 C ATOM 300 CD2 PHE A 19 4.493 2.954 3.162 1.00 10.00 C ATOM 301 CE1 PHE A 19 3.196 4.535 1.250 1.00 10.00 C ATOM 302 CE2 PHE A 19 4.634 4.347 3.194 1.00 10.00 C ATOM 303 CZ PHE A 19 3.985 5.137 2.237 1.00 10.00 C ATOM 0 H PHE A 19 2.579 -0.454 0.371 1.00 10.00 H new ATOM 0 HA PHE A 19 4.997 1.048 0.513 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.518 0.582 1.934 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.806 0.426 3.112 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.446 2.679 0.458 1.00 10.00 H new ATOM 0 HD2 PHE A 19 4.993 2.344 3.899 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.696 5.145 0.512 1.00 10.00 H new ATOM 0 HE2 PHE A 19 5.243 4.811 3.956 1.00 10.00 H new ATOM 0 HZ PHE A 19 4.093 6.211 2.261 1.00 10.00 H new ATOM 313 N LYS A 20 5.153 -1.850 2.044 1.00 10.00 N ATOM 314 CA LYS A 20 6.130 -2.804 2.653 1.00 10.00 C ATOM 315 C LYS A 20 7.244 -3.138 1.649 1.00 10.00 C ATOM 316 O LYS A 20 8.381 -3.345 2.025 1.00 10.00 O ATOM 317 CB LYS A 20 5.310 -4.053 2.991 1.00 10.00 C ATOM 318 CG LYS A 20 6.199 -5.082 3.699 1.00 10.00 C ATOM 319 CD LYS A 20 6.276 -4.754 5.193 1.00 10.00 C ATOM 320 CE LYS A 20 5.278 -5.626 5.964 1.00 10.00 C ATOM 321 NZ LYS A 20 6.036 -6.148 7.137 1.00 10.00 N ATOM 0 H LYS A 20 4.207 -2.215 1.933 1.00 10.00 H new ATOM 0 HA LYS A 20 6.617 -2.389 3.536 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.469 -3.785 3.630 1.00 10.00 H new ATOM 0 HB3 LYS A 20 4.894 -4.484 2.080 1.00 10.00 H new ATOM 0 HG2 LYS A 20 5.796 -6.085 3.557 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.198 -5.075 3.263 1.00 10.00 H new ATOM 0 HD2 LYS A 20 7.287 -4.928 5.562 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.054 -3.699 5.356 1.00 10.00 H new ATOM 0 HE2 LYS A 20 4.412 -5.045 6.282 1.00 10.00 H new ATOM 0 HE3 LYS A 20 4.905 -6.440 5.343 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 5.415 -6.754 7.710 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 6.850 -6.703 6.805 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 6.373 -5.352 7.715 1.00 10.00 H new ATOM 335 N THR A 21 6.928 -3.188 0.375 1.00 10.00 N ATOM 336 CA THR A 21 7.976 -3.500 -0.648 1.00 10.00 C ATOM 337 C THR A 21 8.594 -2.201 -1.176 1.00 10.00 C ATOM 338 O THR A 21 9.793 -2.107 -1.349 1.00 10.00 O ATOM 339 CB THR A 21 7.252 -4.247 -1.777 1.00 10.00 C ATOM 340 OG1 THR A 21 6.248 -5.098 -1.233 1.00 10.00 O ATOM 341 CG2 THR A 21 8.261 -5.085 -2.566 1.00 10.00 C ATOM 0 H THR A 21 5.993 -3.027 0.002 1.00 10.00 H new ATOM 0 HA THR A 21 8.785 -4.100 -0.230 1.00 10.00 H new ATOM 0 HB THR A 21 6.782 -3.521 -2.441 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.790 -5.569 -1.960 1.00 10.00 H new ATOM 0 HG21 THR A 21 7.746 -5.615 -3.367 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.022 -4.432 -2.993 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.735 -5.806 -1.900 1.00 10.00 H new ATOM 349 N TRP A 22 7.780 -1.200 -1.425 1.00 10.00 N ATOM 350 CA TRP A 22 8.309 0.104 -1.935 1.00 10.00 C ATOM 351 C TRP A 22 9.361 0.650 -0.969 1.00 10.00 C ATOM 352 O TRP A 22 10.443 1.031 -1.371 1.00 10.00 O ATOM 353 CB TRP A 22 7.096 1.040 -1.981 1.00 10.00 C ATOM 354 CG TRP A 22 7.316 2.093 -3.021 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.802 2.070 -4.272 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.099 3.319 -2.921 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.221 3.204 -4.947 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.022 4.005 -4.156 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.860 3.896 -1.889 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.677 5.220 -4.360 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.520 5.119 -2.090 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.429 5.780 -3.323 1.00 10.00 C ATOM 0 H TRP A 22 6.769 -1.232 -1.296 1.00 10.00 H new ATOM 0 HA TRP A 22 8.782 0.004 -2.912 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.194 0.472 -2.209 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.944 1.503 -1.006 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.169 1.295 -4.678 1.00 10.00 H new ATOM 0 HE1 TRP A 22 6.969 3.422 -5.911 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.937 3.395 -0.935 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.604 5.724 -5.312 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.101 5.553 -1.290 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.939 6.720 -3.472 1.00 10.00 H new ATOM 373 N LEU A 23 9.050 0.677 0.303 1.00 10.00 N ATOM 374 CA LEU A 23 10.033 1.188 1.311 1.00 10.00 C ATOM 375 C LEU A 23 11.263 0.272 1.354 1.00 10.00 C ATOM 376 O LEU A 23 12.382 0.733 1.464 1.00 10.00 O ATOM 377 CB LEU A 23 9.297 1.163 2.658 1.00 10.00 C ATOM 378 CG LEU A 23 8.633 2.522 2.929 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.703 3.615 3.013 1.00 10.00 C ATOM 380 CD2 LEU A 23 7.651 2.860 1.801 1.00 10.00 C ATOM 0 H LEU A 23 8.158 0.367 0.688 1.00 10.00 H new ATOM 0 HA LEU A 23 10.384 2.191 1.067 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.542 0.377 2.653 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.998 0.927 3.459 1.00 10.00 H new ATOM 0 HG LEU A 23 8.093 2.467 3.874 1.00 10.00 H new ATOM 0 HD11 LEU A 23 9.227 4.576 3.205 1.00 10.00 H new ATOM 0 HD12 LEU A 23 10.396 3.385 3.823 1.00 10.00 H new ATOM 0 HD13 LEU A 23 10.249 3.663 2.071 1.00 10.00 H new ATOM 0 HD21 LEU A 23 7.185 3.825 2.001 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.187 2.906 0.853 1.00 10.00 H new ATOM 0 HD23 LEU A 23 6.882 2.090 1.746 1.00 10.00 H new ATOM 392 N LYS A 24 11.061 -1.023 1.252 1.00 10.00 N ATOM 393 CA LYS A 24 12.218 -1.972 1.273 1.00 10.00 C ATOM 394 C LYS A 24 13.075 -1.778 0.015 1.00 10.00 C ATOM 395 O LYS A 24 14.287 -1.860 0.063 1.00 10.00 O ATOM 396 CB LYS A 24 11.590 -3.370 1.288 1.00 10.00 C ATOM 397 CG LYS A 24 12.498 -4.339 2.056 1.00 10.00 C ATOM 398 CD LYS A 24 11.646 -5.228 2.968 1.00 10.00 C ATOM 399 CE LYS A 24 10.877 -6.253 2.123 1.00 10.00 C ATOM 400 NZ LYS A 24 9.435 -5.951 2.358 1.00 10.00 N ATOM 0 H LYS A 24 10.145 -1.461 1.155 1.00 10.00 H new ATOM 0 HA LYS A 24 12.869 -1.814 2.133 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.606 -3.332 1.755 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.445 -3.725 0.268 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.064 -4.955 1.357 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.223 -3.781 2.649 1.00 10.00 H new ATOM 0 HD2 LYS A 24 12.282 -5.741 3.689 1.00 10.00 H new ATOM 0 HD3 LYS A 24 10.948 -4.616 3.539 1.00 10.00 H new ATOM 0 HE2 LYS A 24 11.131 -6.163 1.067 1.00 10.00 H new ATOM 0 HE3 LYS A 24 11.120 -7.272 2.423 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 8.851 -6.532 1.723 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 9.192 -6.166 3.346 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 9.256 -4.944 2.169 1.00 10.00 H new ATOM 414 N ALA A 25 12.448 -1.511 -1.107 1.00 10.00 N ATOM 415 CA ALA A 25 13.217 -1.298 -2.374 1.00 10.00 C ATOM 416 C ALA A 25 13.940 0.056 -2.341 1.00 10.00 C ATOM 417 O ALA A 25 15.005 0.207 -2.907 1.00 10.00 O ATOM 418 CB ALA A 25 12.167 -1.319 -3.488 1.00 10.00 C ATOM 0 H ALA A 25 11.435 -1.431 -1.199 1.00 10.00 H new ATOM 0 HA ALA A 25 13.982 -2.060 -2.521 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.655 -1.169 -4.451 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.655 -2.281 -3.487 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.443 -0.522 -3.320 1.00 10.00 H new ATOM 424 N LYS A 26 13.369 1.040 -1.683 1.00 10.00 N ATOM 425 CA LYS A 26 14.025 2.385 -1.611 1.00 10.00 C ATOM 426 C LYS A 26 15.351 2.296 -0.839 1.00 10.00 C ATOM 427 O LYS A 26 16.309 2.972 -1.162 1.00 10.00 O ATOM 428 CB LYS A 26 13.026 3.277 -0.868 1.00 10.00 C ATOM 429 CG LYS A 26 13.337 4.749 -1.156 1.00 10.00 C ATOM 430 CD LYS A 26 13.478 5.513 0.163 1.00 10.00 C ATOM 431 CE LYS A 26 12.134 6.149 0.536 1.00 10.00 C ATOM 432 NZ LYS A 26 12.460 7.164 1.578 1.00 10.00 N ATOM 0 H LYS A 26 12.477 0.968 -1.193 1.00 10.00 H new ATOM 0 HA LYS A 26 14.264 2.778 -2.599 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.009 3.042 -1.182 1.00 10.00 H new ATOM 0 HB3 LYS A 26 13.080 3.086 0.204 1.00 10.00 H new ATOM 0 HG2 LYS A 26 14.257 4.830 -1.735 1.00 10.00 H new ATOM 0 HG3 LYS A 26 12.542 5.188 -1.759 1.00 10.00 H new ATOM 0 HD2 LYS A 26 13.803 4.837 0.953 1.00 10.00 H new ATOM 0 HD3 LYS A 26 14.243 6.284 0.068 1.00 10.00 H new ATOM 0 HE2 LYS A 26 11.663 6.612 -0.331 1.00 10.00 H new ATOM 0 HE3 LYS A 26 11.437 5.403 0.917 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 11.588 7.641 1.883 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 12.901 6.694 2.394 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 13.119 7.866 1.185 1.00 10.00 H new