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= 0.0193 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 153:sc= -0.0182 (180deg=-0.257) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.254 -1.337 -2.285 1.00 10.00 N ATOM 236 CA VAL A 15 -0.978 -0.564 -2.174 1.00 10.00 C ATOM 237 C VAL A 15 -0.267 -0.902 -0.855 1.00 10.00 C ATOM 238 O VAL A 15 0.936 -0.782 -0.749 1.00 10.00 O ATOM 239 CB VAL A 15 -1.397 0.914 -2.198 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.151 1.803 -2.247 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.261 1.194 -3.434 1.00 10.00 C ATOM 0 HA VAL A 15 -0.283 -0.800 -2.980 1.00 10.00 H new ATOM 0 HB VAL A 15 -1.970 1.132 -1.297 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.452 2.851 -2.264 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.464 1.616 -1.367 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.423 1.576 -3.145 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.554 2.244 -3.443 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.691 0.968 -4.335 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.153 0.569 -3.403 1.00 10.00 H new ATOM 251 N LEU A 16 -1.006 -1.319 0.152 1.00 10.00 N ATOM 252 CA LEU A 16 -0.380 -1.664 1.470 1.00 10.00 C ATOM 253 C LEU A 16 0.747 -2.689 1.286 1.00 10.00 C ATOM 254 O LEU A 16 1.823 -2.536 1.831 1.00 10.00 O ATOM 255 CB LEU A 16 -1.517 -2.260 2.309 1.00 10.00 C ATOM 256 CG LEU A 16 -1.059 -2.413 3.763 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.203 -1.075 4.490 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.924 -3.466 4.460 1.00 10.00 C ATOM 0 H LEU A 16 -2.019 -1.435 0.115 1.00 10.00 H new ATOM 0 HA LEU A 16 0.068 -0.792 1.947 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.395 -1.616 2.260 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.810 -3.229 1.906 1.00 10.00 H new ATOM 0 HG LEU A 16 -0.015 -2.725 3.783 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.877 -1.186 5.524 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.589 -0.324 3.994 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.247 -0.761 4.470 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.600 -3.576 5.495 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.968 -3.152 4.438 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -1.822 -4.421 3.944 1.00 10.00 H new ATOM 270 N SER A 17 0.510 -3.726 0.517 1.00 10.00 N ATOM 271 CA SER A 17 1.575 -4.757 0.291 1.00 10.00 C ATOM 272 C SER A 17 2.797 -4.108 -0.370 1.00 10.00 C ATOM 273 O SER A 17 3.926 -4.360 0.011 1.00 10.00 O ATOM 274 CB SER A 17 0.945 -5.799 -0.638 1.00 10.00 C ATOM 275 OG SER A 17 0.327 -5.143 -1.739 1.00 10.00 O ATOM 0 H SER A 17 -0.372 -3.903 0.037 1.00 10.00 H new ATOM 0 HA SER A 17 1.916 -5.209 1.222 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.707 -6.491 -0.995 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.208 -6.389 -0.093 1.00 10.00 H new ATOM 0 HG SER A 17 -0.074 -5.810 -2.334 1.00 10.00 H new ATOM 281 N ASP A 18 2.576 -3.262 -1.348 1.00 10.00 N ATOM 282 CA ASP A 18 3.720 -2.580 -2.025 1.00 10.00 C ATOM 283 C ASP A 18 4.312 -1.510 -1.102 1.00 10.00 C ATOM 284 O ASP A 18 5.502 -1.271 -1.112 1.00 10.00 O ATOM 285 CB ASP A 18 3.125 -1.933 -3.279 1.00 10.00 C ATOM 286 CG ASP A 18 4.223 -1.185 -4.040 1.00 10.00 C ATOM 287 OD1 ASP A 18 5.046 -1.845 -4.654 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.225 0.036 -3.995 1.00 10.00 O ATOM 0 H ASP A 18 1.653 -3.016 -1.705 1.00 10.00 H new ATOM 0 HA ASP A 18 4.523 -3.275 -2.272 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.680 -2.696 -3.918 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.327 -1.245 -3.002 1.00 10.00 H new ATOM 293 N PHE A 19 3.488 -0.872 -0.301 1.00 10.00 N ATOM 294 CA PHE A 19 3.994 0.182 0.634 1.00 10.00 C ATOM 295 C PHE A 19 5.173 -0.357 1.449 1.00 10.00 C ATOM 296 O PHE A 19 6.183 0.303 1.600 1.00 10.00 O ATOM 297 CB PHE A 19 2.812 0.500 1.556 1.00 10.00 C ATOM 298 CG PHE A 19 2.595 1.994 1.611 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.572 2.824 2.173 1.00 10.00 C ATOM 300 CD2 PHE A 19 1.416 2.548 1.100 1.00 10.00 C ATOM 301 CE1 PHE A 19 3.370 4.208 2.224 1.00 10.00 C ATOM 302 CE2 PHE A 19 1.213 3.933 1.151 1.00 10.00 C ATOM 303 CZ PHE A 19 2.191 4.763 1.713 1.00 10.00 C ATOM 0 H PHE A 19 2.483 -1.038 -0.256 1.00 10.00 H new ATOM 0 HA PHE A 19 4.348 1.066 0.103 1.00 10.00 H new ATOM 0 HB2 PHE A 19 1.911 0.005 1.192 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.005 0.114 2.557 1.00 10.00 H new ATOM 0 HD1 PHE A 19 4.482 2.396 2.567 1.00 10.00 H new ATOM 0 HD2 PHE A 19 0.662 1.908 0.666 1.00 10.00 H new ATOM 0 HE1 PHE A 19 4.124 4.848 2.658 1.00 10.00 H new ATOM 0 HE2 PHE A 19 0.303 4.361 0.757 1.00 10.00 H new ATOM 0 HZ PHE A 19 2.036 5.831 1.752 1.00 10.00 H new ATOM 313 N LYS A 20 5.051 -1.556 1.968 1.00 10.00 N ATOM 314 CA LYS A 20 6.167 -2.153 2.768 1.00 10.00 C ATOM 315 C LYS A 20 7.404 -2.348 1.879 1.00 10.00 C ATOM 316 O LYS A 20 8.512 -2.034 2.274 1.00 10.00 O ATOM 317 CB LYS A 20 5.636 -3.504 3.262 1.00 10.00 C ATOM 318 CG LYS A 20 6.314 -3.868 4.587 1.00 10.00 C ATOM 319 CD LYS A 20 7.563 -4.715 4.318 1.00 10.00 C ATOM 320 CE LYS A 20 7.261 -6.189 4.609 1.00 10.00 C ATOM 321 NZ LYS A 20 7.569 -6.377 6.057 1.00 10.00 N ATOM 0 H LYS A 20 4.225 -2.147 1.872 1.00 10.00 H new ATOM 0 HA LYS A 20 6.467 -1.514 3.598 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.555 -3.455 3.396 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.830 -4.277 2.518 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.588 -2.961 5.127 1.00 10.00 H new ATOM 0 HG3 LYS A 20 5.620 -4.419 5.221 1.00 10.00 H new ATOM 0 HD2 LYS A 20 7.878 -4.596 3.281 1.00 10.00 H new ATOM 0 HD3 LYS A 20 8.388 -4.373 4.943 1.00 10.00 H new ATOM 0 HE2 LYS A 20 6.219 -6.426 4.395 1.00 10.00 H new ATOM 0 HE3 LYS A 20 7.872 -6.845 3.989 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 7.385 -7.365 6.326 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 8.569 -6.152 6.231 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 6.968 -5.746 6.625 1.00 10.00 H new ATOM 335 N THR A 21 7.220 -2.853 0.682 1.00 10.00 N ATOM 336 CA THR A 21 8.384 -3.058 -0.238 1.00 10.00 C ATOM 337 C THR A 21 8.937 -1.702 -0.690 1.00 10.00 C ATOM 338 O THR A 21 10.133 -1.522 -0.799 1.00 10.00 O ATOM 339 CB THR A 21 7.829 -3.841 -1.435 1.00 10.00 C ATOM 340 OG1 THR A 21 7.040 -4.929 -0.968 1.00 10.00 O ATOM 341 CG2 THR A 21 8.984 -4.379 -2.284 1.00 10.00 C ATOM 0 H THR A 21 6.315 -3.132 0.303 1.00 10.00 H new ATOM 0 HA THR A 21 9.200 -3.594 0.246 1.00 10.00 H new ATOM 0 HB THR A 21 7.214 -3.177 -2.042 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.685 -5.427 -1.733 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.584 -4.934 -3.132 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.587 -3.547 -2.647 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.604 -5.040 -1.678 1.00 10.00 H new ATOM 349 N TRP A 22 8.072 -0.746 -0.939 1.00 10.00 N ATOM 350 CA TRP A 22 8.540 0.610 -1.370 1.00 10.00 C ATOM 351 C TRP A 22 9.526 1.166 -0.340 1.00 10.00 C ATOM 352 O TRP A 22 10.591 1.641 -0.681 1.00 10.00 O ATOM 353 CB TRP A 22 7.275 1.472 -1.410 1.00 10.00 C ATOM 354 CG TRP A 22 7.504 2.661 -2.288 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.087 2.774 -3.571 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.193 3.906 -1.971 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.477 4.010 -4.060 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.162 4.743 -3.112 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.838 4.384 -0.815 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.747 6.009 -3.105 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.428 5.658 -0.805 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.383 6.469 -1.948 1.00 10.00 C ATOM 0 H TRP A 22 7.060 -0.847 -0.862 1.00 10.00 H new ATOM 0 HA TRP A 22 9.049 0.588 -2.333 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.436 0.886 -1.786 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.012 1.796 -0.403 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.540 2.024 -4.123 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.282 4.339 -5.006 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.879 3.767 0.070 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.709 6.630 -3.988 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.919 6.015 0.088 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.839 7.448 -1.935 1.00 10.00 H new ATOM 373 N LEU A 23 9.171 1.100 0.917 1.00 10.00 N ATOM 374 CA LEU A 23 10.074 1.615 1.993 1.00 10.00 C ATOM 375 C LEU A 23 11.286 0.688 2.170 1.00 10.00 C ATOM 376 O LEU A 23 12.386 1.143 2.420 1.00 10.00 O ATOM 377 CB LEU A 23 9.219 1.625 3.266 1.00 10.00 C ATOM 378 CG LEU A 23 8.693 3.041 3.523 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.377 3.246 2.769 1.00 10.00 C ATOM 380 CD2 LEU A 23 8.456 3.233 5.022 1.00 10.00 C ATOM 0 H LEU A 23 8.289 0.709 1.248 1.00 10.00 H new ATOM 0 HA LEU A 23 10.465 2.604 1.755 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.386 0.930 3.161 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.811 1.287 4.116 1.00 10.00 H new ATOM 0 HG LEU A 23 9.427 3.767 3.174 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.005 4.254 2.954 1.00 10.00 H new ATOM 0 HD12 LEU A 23 7.545 3.111 1.701 1.00 10.00 H new ATOM 0 HD13 LEU A 23 6.642 2.519 3.115 1.00 10.00 H new ATOM 0 HD21 LEU A 23 8.082 4.240 5.205 1.00 10.00 H new ATOM 0 HD22 LEU A 23 7.724 2.505 5.371 1.00 10.00 H new ATOM 0 HD23 LEU A 23 9.393 3.091 5.560 1.00 10.00 H new ATOM 392 N LYS A 24 11.095 -0.605 2.045 1.00 10.00 N ATOM 393 CA LYS A 24 12.238 -1.558 2.207 1.00 10.00 C ATOM 394 C LYS A 24 13.210 -1.445 1.026 1.00 10.00 C ATOM 395 O LYS A 24 14.407 -1.582 1.187 1.00 10.00 O ATOM 396 CB LYS A 24 11.603 -2.951 2.244 1.00 10.00 C ATOM 397 CG LYS A 24 11.025 -3.216 3.638 1.00 10.00 C ATOM 398 CD LYS A 24 12.060 -3.951 4.495 1.00 10.00 C ATOM 399 CE LYS A 24 12.261 -3.198 5.816 1.00 10.00 C ATOM 400 NZ LYS A 24 12.551 -4.256 6.824 1.00 10.00 N ATOM 0 H LYS A 24 10.196 -1.041 1.838 1.00 10.00 H new ATOM 0 HA LYS A 24 12.813 -1.348 3.109 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.816 -3.023 1.493 1.00 10.00 H new ATOM 0 HB3 LYS A 24 12.348 -3.708 1.998 1.00 10.00 H new ATOM 0 HG2 LYS A 24 10.748 -2.274 4.113 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.116 -3.812 3.558 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.726 -4.970 4.692 1.00 10.00 H new ATOM 0 HD3 LYS A 24 13.006 -4.024 3.958 1.00 10.00 H new ATOM 0 HE2 LYS A 24 13.083 -2.486 5.743 1.00 10.00 H new ATOM 0 HE3 LYS A 24 11.371 -2.630 6.086 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 12.700 -3.817 7.755 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 11.748 -4.915 6.877 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 13.407 -4.776 6.545 1.00 10.00 H new ATOM 414 N ALA A 25 12.706 -1.193 -0.156 1.00 10.00 N ATOM 415 CA ALA A 25 13.601 -1.066 -1.348 1.00 10.00 C ATOM 416 C ALA A 25 14.130 0.373 -1.489 1.00 10.00 C ATOM 417 O ALA A 25 15.009 0.636 -2.288 1.00 10.00 O ATOM 418 CB ALA A 25 12.721 -1.430 -2.546 1.00 10.00 C ATOM 0 H ALA A 25 11.712 -1.069 -0.348 1.00 10.00 H new ATOM 0 HA ALA A 25 14.476 -1.711 -1.266 1.00 10.00 H new ATOM 0 HB1 ALA A 25 13.307 -1.361 -3.462 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.350 -2.448 -2.429 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.878 -0.741 -2.601 1.00 10.00 H new ATOM 424 N LYS A 26 13.601 1.306 -0.729 1.00 10.00 N ATOM 425 CA LYS A 26 14.076 2.719 -0.834 1.00 10.00 C ATOM 426 C LYS A 26 15.048 3.053 0.305 1.00 10.00 C ATOM 427 O LYS A 26 16.135 3.543 0.073 1.00 10.00 O ATOM 428 CB LYS A 26 12.807 3.572 -0.734 1.00 10.00 C ATOM 429 CG LYS A 26 13.161 5.056 -0.871 1.00 10.00 C ATOM 430 CD LYS A 26 13.678 5.337 -2.288 1.00 10.00 C ATOM 431 CE LYS A 26 12.623 6.119 -3.079 1.00 10.00 C ATOM 432 NZ LYS A 26 12.657 7.503 -2.523 1.00 10.00 N ATOM 0 H LYS A 26 12.863 1.147 -0.043 1.00 10.00 H new ATOM 0 HA LYS A 26 14.618 2.900 -1.762 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.103 3.284 -1.515 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.314 3.394 0.222 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.284 5.669 -0.666 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.919 5.328 -0.137 1.00 10.00 H new ATOM 0 HD2 LYS A 26 14.606 5.906 -2.240 1.00 10.00 H new ATOM 0 HD3 LYS A 26 13.905 4.399 -2.795 1.00 10.00 H new ATOM 0 HE2 LYS A 26 12.851 6.118 -4.145 1.00 10.00 H new ATOM 0 HE3 LYS A 26 11.635 5.673 -2.964 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 12.345 8.177 -3.251 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 12.023 7.563 -1.701 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 13.627 7.735 -2.229 1.00 10.00 H new