USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= -0.347 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 203 N TYR A 14 16.228 8.994 6.187 1.00 11.34 N ATOM 204 CA TYR A 14 16.874 8.642 7.440 1.00 10.24 C ATOM 205 C TYR A 14 17.924 9.686 7.828 1.00 34.34 C ATOM 206 O TYR A 14 17.994 10.100 8.984 1.00 3.23 O ATOM 207 CB TYR A 14 17.571 7.303 7.194 1.00 72.33 C ATOM 208 CG TYR A 14 19.094 7.361 7.322 1.00 22.24 C ATOM 209 CD1 TYR A 14 19.672 7.703 8.528 1.00 24.40 C ATOM 210 CD2 TYR A 14 19.890 7.071 6.233 1.00 44.42 C ATOM 211 CE1 TYR A 14 21.106 7.757 8.649 1.00 2.31 C ATOM 212 CE2 TYR A 14 21.324 7.126 6.354 1.00 43.11 C ATOM 213 CZ TYR A 14 21.861 7.466 7.556 1.00 4.41 C ATOM 214 OH TYR A 14 23.216 7.518 7.670 1.00 14.04 O ATOM 0 HA TYR A 14 16.143 8.591 8.247 1.00 10.24 H new ATOM 0 HB2 TYR A 14 17.185 6.569 7.901 1.00 72.33 H new ATOM 0 HB3 TYR A 14 17.314 6.949 6.196 1.00 72.33 H new ATOM 0 HD1 TYR A 14 19.049 7.930 9.381 1.00 24.40 H new ATOM 0 HD2 TYR A 14 19.438 6.803 5.290 1.00 44.42 H new ATOM 0 HE1 TYR A 14 21.571 8.023 9.587 1.00 2.31 H new ATOM 0 HE2 TYR A 14 21.958 6.902 5.509 1.00 43.11 H new ATOM 0 HH TYR A 14 23.626 7.285 6.811 1.00 14.04 H new ATOM 224 N LYS A 15 18.713 10.080 6.840 1.00 13.40 N ATOM 225 CA LYS A 15 19.755 11.068 7.063 1.00 22.44 C ATOM 226 C LYS A 15 19.133 12.336 7.650 1.00 1.15 C ATOM 227 O LYS A 15 19.830 13.155 8.248 1.00 23.40 O ATOM 228 CB LYS A 15 20.548 11.310 5.778 1.00 61.15 C ATOM 229 CG LYS A 15 19.818 12.293 4.860 1.00 3.54 C ATOM 230 CD LYS A 15 20.197 13.738 5.193 1.00 23.13 C ATOM 231 CE LYS A 15 19.043 14.693 4.884 1.00 73.10 C ATOM 232 NZ LYS A 15 19.269 15.378 3.592 1.00 51.12 N ATOM 0 H LYS A 15 18.652 9.733 5.883 1.00 13.40 H new ATOM 0 HA LYS A 15 20.478 10.701 7.792 1.00 22.44 H new ATOM 0 HB2 LYS A 15 21.535 11.701 6.024 1.00 61.15 H new ATOM 0 HB3 LYS A 15 20.700 10.365 5.257 1.00 61.15 H new ATOM 0 HG2 LYS A 15 20.066 12.078 3.821 1.00 3.54 H new ATOM 0 HG3 LYS A 15 18.741 12.162 4.964 1.00 3.54 H new ATOM 0 HD2 LYS A 15 20.464 13.814 6.247 1.00 23.13 H new ATOM 0 HD3 LYS A 15 21.077 14.028 4.619 1.00 23.13 H new ATOM 0 HE2 LYS A 15 18.105 14.140 4.850 1.00 73.10 H new ATOM 0 HE3 LYS A 15 18.950 15.430 5.682 1.00 73.10 H new ATOM 0 HZ1 LYS A 15 18.476 16.023 3.397 1.00 51.12 H new ATOM 0 HZ2 LYS A 15 20.154 15.922 3.638 1.00 51.12 H new ATOM 0 HZ3 LYS A 15 19.335 14.672 2.832 1.00 51.12 H new ATOM 245 N SER A 16 17.828 12.460 7.460 1.00 72.53 N ATOM 246 CA SER A 16 17.104 13.615 7.963 1.00 72.51 C ATOM 247 C SER A 16 16.953 13.516 9.482 1.00 13.23 C ATOM 248 O SER A 16 17.267 14.462 10.203 1.00 22.24 O ATOM 249 CB SER A 16 15.730 13.735 7.300 1.00 44.43 C ATOM 250 OG SER A 16 14.709 13.105 8.068 1.00 1.12 O ATOM 0 H SER A 16 17.253 11.779 6.964 1.00 72.53 H new ATOM 0 HA SER A 16 17.675 14.510 7.718 1.00 72.51 H new ATOM 0 HB2 SER A 16 15.484 14.788 7.165 1.00 44.43 H new ATOM 0 HB3 SER A 16 15.766 13.286 6.307 1.00 44.43 H new ATOM 0 HG SER A 16 13.847 13.205 7.612 1.00 1.12 H new ATOM 256 N ALA A 17 16.471 12.363 9.924 1.00 43.54 N ATOM 257 CA ALA A 17 16.275 12.129 11.344 1.00 13.31 C ATOM 258 C ALA A 17 17.630 12.160 12.054 1.00 72.31 C ATOM 259 O ALA A 17 17.691 12.228 13.281 1.00 74.24 O ATOM 260 CB ALA A 17 15.540 10.802 11.546 1.00 4.31 C ATOM 0 H ALA A 17 16.211 11.581 9.323 1.00 43.54 H new ATOM 0 HA ALA A 17 15.657 12.914 11.781 1.00 13.31 H new ATOM 0 HB1 ALA A 17 15.393 10.626 12.612 1.00 4.31 H new ATOM 0 HB2 ALA A 17 14.571 10.843 11.048 1.00 4.31 H new ATOM 0 HB3 ALA A 17 16.132 9.990 11.123 1.00 4.31 H new ATOM 266 N VAL A 18 18.683 12.108 11.252 1.00 22.21 N ATOM 267 CA VAL A 18 20.034 12.129 11.788 1.00 34.42 C ATOM 268 C VAL A 18 20.398 13.560 12.186 1.00 51.55 C ATOM 269 O VAL A 18 21.170 13.772 13.119 1.00 24.11 O ATOM 270 CB VAL A 18 21.008 11.523 10.776 1.00 71.21 C ATOM 271 CG1 VAL A 18 22.428 12.047 11.000 1.00 54.22 C ATOM 272 CG2 VAL A 18 20.973 9.994 10.829 1.00 41.13 C ATOM 0 H VAL A 18 18.628 12.051 10.235 1.00 22.21 H new ATOM 0 HA VAL A 18 20.098 11.516 12.687 1.00 34.42 H new ATOM 0 HB VAL A 18 20.691 11.831 9.780 1.00 71.21 H new ATOM 0 HG11 VAL A 18 23.100 11.601 10.267 1.00 54.22 H new ATOM 0 HG12 VAL A 18 22.438 13.131 10.888 1.00 54.22 H new ATOM 0 HG13 VAL A 18 22.759 11.783 12.004 1.00 54.22 H new ATOM 0 HG21 VAL A 18 21.674 9.589 10.100 1.00 41.13 H new ATOM 0 HG22 VAL A 18 21.253 9.658 11.827 1.00 41.13 H new ATOM 0 HG23 VAL A 18 19.967 9.645 10.597 1.00 41.13 H new ATOM 282 N GLY A 19 19.824 14.507 11.457 1.00 65.11 N ATOM 283 CA GLY A 19 20.079 15.913 11.722 1.00 62.34 C ATOM 284 C GLY A 19 19.773 16.260 13.180 1.00 53.42 C ATOM 285 O GLY A 19 20.642 16.746 13.902 1.00 40.23 O ATOM 0 H GLY A 19 19.184 14.328 10.684 1.00 65.11 H new ATOM 0 HA2 GLY A 19 21.120 16.146 11.500 1.00 62.34 H new ATOM 0 HA3 GLY A 19 19.467 16.528 11.062 1.00 62.34 H new ATOM 289 N PRO A 20 18.501 15.991 13.580 1.00 41.12 N ATOM 290 CA PRO A 20 18.069 16.270 14.939 1.00 41.23 C ATOM 291 C PRO A 20 18.632 15.237 15.916 1.00 25.24 C ATOM 292 O PRO A 20 18.790 15.521 17.103 1.00 61.33 O ATOM 293 CB PRO A 20 16.550 16.264 14.878 1.00 44.12 C ATOM 294 CG PRO A 20 16.187 15.527 13.599 1.00 45.11 C ATOM 295 CD PRO A 20 17.445 15.416 12.752 1.00 32.12 C ATOM 0 HA PRO A 20 18.436 17.228 15.309 1.00 41.23 H new ATOM 0 HB2 PRO A 20 16.126 15.765 15.750 1.00 44.12 H new ATOM 0 HB3 PRO A 20 16.155 17.280 14.869 1.00 44.12 H new ATOM 0 HG2 PRO A 20 15.792 14.537 13.828 1.00 45.11 H new ATOM 0 HG3 PRO A 20 15.408 16.063 13.057 1.00 45.11 H new ATOM 0 HD2 PRO A 20 17.661 14.378 12.498 1.00 32.12 H new ATOM 0 HD3 PRO A 20 17.339 15.958 11.812 1.00 32.12 H new ATOM 303 N ALA A 21 18.921 14.059 15.382 1.00 54.21 N ATOM 304 CA ALA A 21 19.463 12.982 16.192 1.00 2.13 C ATOM 305 C ALA A 21 20.700 13.485 16.939 1.00 10.25 C ATOM 306 O ALA A 21 21.056 12.951 17.989 1.00 72.34 O ATOM 307 CB ALA A 21 19.771 11.777 15.301 1.00 54.32 C ATOM 0 H ALA A 21 18.790 13.827 14.397 1.00 54.21 H new ATOM 0 HA ALA A 21 18.736 12.659 16.937 1.00 2.13 H new ATOM 0 HB1 ALA A 21 20.178 10.969 15.909 1.00 54.32 H new ATOM 0 HB2 ALA A 21 18.855 11.440 14.815 1.00 54.32 H new ATOM 0 HB3 ALA A 21 20.500 12.062 14.542 1.00 54.32 H new ATOM 313 N ASP A 22 21.321 14.507 16.370 1.00 42.34 N ATOM 314 CA ASP A 22 22.511 15.088 16.969 1.00 54.44 C ATOM 315 C ASP A 22 22.118 15.852 18.235 1.00 73.11 C ATOM 316 O ASP A 22 22.875 15.887 19.203 1.00 23.23 O ATOM 317 CB ASP A 22 23.184 16.075 16.012 1.00 75.52 C ATOM 318 CG ASP A 22 24.713 16.047 16.025 1.00 62.31 C ATOM 319 OD1 ASP A 22 25.355 16.616 16.920 1.00 13.42 O ATOM 320 OD2 ASP A 22 25.255 15.397 15.051 1.00 40.43 O ATOM 0 H ASP A 22 21.023 14.948 15.500 1.00 42.34 H new ATOM 0 HA ASP A 22 23.203 14.278 17.197 1.00 54.44 H new ATOM 0 HB2 ASP A 22 22.840 15.867 14.999 1.00 75.52 H new ATOM 0 HB3 ASP A 22 22.852 17.083 16.261 1.00 75.52 H new ATOM 326 N TRP A 23 20.934 16.445 18.187 1.00 73.34 N ATOM 327 CA TRP A 23 20.431 17.205 19.318 1.00 51.40 C ATOM 328 C TRP A 23 20.043 16.216 20.418 1.00 21.34 C ATOM 329 O TRP A 23 20.462 16.362 21.566 1.00 60.14 O ATOM 330 CB TRP A 23 19.275 18.115 18.897 1.00 73.51 C ATOM 331 CG TRP A 23 17.900 17.447 18.970 1.00 51.10 C ATOM 332 CD1 TRP A 23 17.068 17.158 17.960 1.00 43.13 C ATOM 333 CD2 TRP A 23 17.226 16.994 20.163 1.00 24.03 C ATOM 334 NE1 TRP A 23 15.913 16.555 18.413 1.00 72.55 N ATOM 335 CE2 TRP A 23 16.012 16.451 19.795 1.00 2.52 C ATOM 336 CE3 TRP A 23 17.630 17.041 21.509 1.00 21.13 C ATOM 337 CZ2 TRP A 23 15.102 15.915 20.714 1.00 62.11 C ATOM 338 CZ3 TRP A 23 16.709 16.501 22.415 1.00 23.41 C ATOM 339 CH2 TRP A 23 15.483 15.951 22.061 1.00 71.14 C ATOM 0 H TRP A 23 20.308 16.414 17.382 1.00 73.34 H new ATOM 0 HA TRP A 23 21.200 17.873 19.706 1.00 51.40 H new ATOM 0 HB2 TRP A 23 19.272 19.000 19.533 1.00 73.51 H new ATOM 0 HB3 TRP A 23 19.448 18.457 17.877 1.00 73.51 H new ATOM 0 HD1 TRP A 23 17.276 17.371 16.922 1.00 43.13 H new ATOM 0 HE1 TRP A 23 15.130 16.243 17.839 1.00 72.55 H new ATOM 0 HE3 TRP A 23 18.576 17.460 21.819 1.00 21.13 H new ATOM 0 HZ2 TRP A 23 14.157 15.496 20.401 1.00 62.11 H new ATOM 0 HZ3 TRP A 23 16.970 16.513 23.463 1.00 23.41 H new ATOM 0 HH2 TRP A 23 14.827 15.553 22.821 1.00 71.14 H new ATOM 350 N VAL A 24 19.247 15.230 20.030 1.00 2.30 N ATOM 351 CA VAL A 24 18.798 14.217 20.969 1.00 21.42 C ATOM 352 C VAL A 24 20.015 13.546 21.610 1.00 40.21 C ATOM 353 O VAL A 24 20.105 13.454 22.833 1.00 4.52 O ATOM 354 CB VAL A 24 17.871 13.224 20.265 1.00 52.35 C ATOM 355 CG1 VAL A 24 18.541 11.857 20.117 1.00 4.10 C ATOM 356 CG2 VAL A 24 16.535 13.104 21.001 1.00 24.54 C ATOM 0 H VAL A 24 18.902 15.112 19.078 1.00 2.30 H new ATOM 0 HA VAL A 24 18.217 14.672 21.771 1.00 21.42 H new ATOM 0 HB VAL A 24 17.669 13.607 19.265 1.00 52.35 H new ATOM 0 HG11 VAL A 24 17.860 11.171 19.614 1.00 4.10 H new ATOM 0 HG12 VAL A 24 19.453 11.960 19.529 1.00 4.10 H new ATOM 0 HG13 VAL A 24 18.788 11.464 21.103 1.00 4.10 H new ATOM 0 HG21 VAL A 24 15.895 12.392 20.480 1.00 24.54 H new ATOM 0 HG22 VAL A 24 16.710 12.756 22.019 1.00 24.54 H new ATOM 0 HG23 VAL A 24 16.046 14.078 21.029 1.00 24.54 H new ATOM 366 N ILE A 25 20.921 13.095 20.755 1.00 74.14 N ATOM 367 CA ILE A 25 22.128 12.436 21.222 1.00 63.41 C ATOM 368 C ILE A 25 22.980 13.436 22.006 1.00 54.31 C ATOM 369 O ILE A 25 23.662 13.064 22.959 1.00 34.33 O ATOM 370 CB ILE A 25 22.868 11.782 20.053 1.00 21.42 C ATOM 371 CG1 ILE A 25 23.506 10.458 20.480 1.00 71.11 C ATOM 372 CG2 ILE A 25 23.893 12.742 19.446 1.00 13.24 C ATOM 373 CD1 ILE A 25 22.440 9.385 20.711 1.00 32.01 C ATOM 0 H ILE A 25 20.843 13.173 19.741 1.00 74.14 H new ATOM 0 HA ILE A 25 21.878 11.625 21.906 1.00 63.41 H new ATOM 0 HB ILE A 25 22.141 11.553 19.274 1.00 21.42 H new ATOM 0 HG12 ILE A 25 24.204 10.123 19.713 1.00 71.11 H new ATOM 0 HG13 ILE A 25 24.082 10.606 21.393 1.00 71.11 H new ATOM 0 HG21 ILE A 25 24.404 12.252 18.617 1.00 13.24 H new ATOM 0 HG22 ILE A 25 23.384 13.634 19.082 1.00 13.24 H new ATOM 0 HG23 ILE A 25 24.622 13.024 20.206 1.00 13.24 H new ATOM 0 HD11 ILE A 25 22.920 8.454 21.013 1.00 32.01 H new ATOM 0 HD12 ILE A 25 21.758 9.713 21.495 1.00 32.01 H new ATOM 0 HD13 ILE A 25 21.882 9.222 19.789 1.00 32.01 H new ATOM 385 N SER A 26 22.912 14.687 21.575 1.00 1.40 N ATOM 386 CA SER A 26 23.668 15.745 22.225 1.00 63.53 C ATOM 387 C SER A 26 23.121 15.990 23.632 1.00 24.24 C ATOM 388 O SER A 26 23.883 16.264 24.559 1.00 55.52 O ATOM 389 CB SER A 26 23.624 17.036 21.406 1.00 45.13 C ATOM 390 OG SER A 26 23.993 18.173 22.182 1.00 54.11 O ATOM 0 H SER A 26 22.345 14.992 20.784 1.00 1.40 H new ATOM 0 HA SER A 26 24.708 15.428 22.297 1.00 63.53 H new ATOM 0 HB2 SER A 26 24.295 16.947 20.552 1.00 45.13 H new ATOM 0 HB3 SER A 26 22.619 17.179 21.008 1.00 45.13 H new ATOM 0 HG SER A 26 23.954 18.977 21.623 1.00 54.11 H new ATOM 396 N ALA A 27 21.806 15.882 23.749 1.00 60.33 N ATOM 397 CA ALA A 27 21.148 16.088 25.028 1.00 43.42 C ATOM 398 C ALA A 27 21.479 14.922 25.961 1.00 63.11 C ATOM 399 O ALA A 27 21.568 15.099 27.175 1.00 52.11 O ATOM 400 CB ALA A 27 19.643 16.250 24.808 1.00 71.02 C ATOM 0 H ALA A 27 21.178 15.654 22.978 1.00 60.33 H new ATOM 0 HA ALA A 27 21.508 17.001 25.502 1.00 43.42 H new ATOM 0 HB1 ALA A 27 19.150 16.404 25.768 1.00 71.02 H new ATOM 0 HB2 ALA A 27 19.460 17.110 24.163 1.00 71.02 H new ATOM 0 HB3 ALA A 27 19.245 15.351 24.336 1.00 71.02 H new ATOM 406 N VAL A 28 21.653 13.755 25.358 1.00 22.23 N ATOM 407 CA VAL A 28 21.972 12.559 26.120 1.00 4.41 C ATOM 408 C VAL A 28 23.388 12.684 26.687 1.00 41.01 C ATOM 409 O VAL A 28 23.597 12.518 27.888 1.00 73.33 O ATOM 410 CB VAL A 28 21.785 11.317 25.247 1.00 23.10 C ATOM 411 CG1 VAL A 28 22.201 10.051 25.999 1.00 63.03 C ATOM 412 CG2 VAL A 28 20.343 11.210 24.748 1.00 32.43 C ATOM 0 H VAL A 28 21.579 13.612 24.351 1.00 22.23 H new ATOM 0 HA VAL A 28 21.292 12.451 26.965 1.00 4.41 H new ATOM 0 HB VAL A 28 22.434 11.418 24.377 1.00 23.10 H new ATOM 0 HG11 VAL A 28 22.058 9.182 25.356 1.00 63.03 H new ATOM 0 HG12 VAL A 28 23.251 10.124 26.282 1.00 63.03 H new ATOM 0 HG13 VAL A 28 21.590 9.943 26.895 1.00 63.03 H new ATOM 0 HG21 VAL A 28 20.237 10.319 24.130 1.00 32.43 H new ATOM 0 HG22 VAL A 28 19.667 11.143 25.600 1.00 32.43 H new ATOM 0 HG23 VAL A 28 20.096 12.092 24.158 1.00 32.43 H new