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 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 203 N TYR A 14 15.902 9.314 6.405 1.00 43.12 N ATOM 204 CA TYR A 14 16.518 8.925 7.662 1.00 30.12 C ATOM 205 C TYR A 14 17.644 9.888 8.042 1.00 3.15 C ATOM 206 O TYR A 14 17.749 10.301 9.196 1.00 4.52 O ATOM 207 CB TYR A 14 17.110 7.534 7.429 1.00 71.50 C ATOM 208 CG TYR A 14 18.634 7.476 7.555 1.00 15.45 C ATOM 209 CD1 TYR A 14 19.238 7.784 8.758 1.00 63.35 C ATOM 210 CD2 TYR A 14 19.403 7.118 6.468 1.00 63.53 C ATOM 211 CE1 TYR A 14 20.672 7.730 8.877 1.00 63.14 C ATOM 212 CE2 TYR A 14 20.837 7.064 6.587 1.00 64.32 C ATOM 213 CZ TYR A 14 21.401 7.372 7.785 1.00 1.54 C ATOM 214 OH TYR A 14 22.755 7.322 7.898 1.00 65.31 O ATOM 0 HA TYR A 14 15.785 8.938 8.468 1.00 30.12 H new ATOM 0 HB2 TYR A 14 16.670 6.839 8.144 1.00 71.50 H new ATOM 0 HB3 TYR A 14 16.825 7.191 6.434 1.00 71.50 H new ATOM 0 HD1 TYR A 14 18.635 8.065 9.609 1.00 63.35 H new ATOM 0 HD2 TYR A 14 18.930 6.878 5.527 1.00 63.53 H new ATOM 0 HE1 TYR A 14 21.158 7.968 9.812 1.00 63.14 H new ATOM 0 HE2 TYR A 14 21.451 6.785 5.743 1.00 64.32 H new ATOM 0 HH TYR A 14 23.145 7.051 7.041 1.00 65.31 H new ATOM 224 N LYS A 15 18.458 10.218 7.050 1.00 21.43 N ATOM 225 CA LYS A 15 19.573 11.124 7.266 1.00 12.43 C ATOM 226 C LYS A 15 19.048 12.444 7.836 1.00 21.22 C ATOM 227 O LYS A 15 19.807 13.219 8.417 1.00 73.50 O ATOM 228 CB LYS A 15 20.386 11.290 5.981 1.00 72.22 C ATOM 229 CG LYS A 15 19.467 11.461 4.769 1.00 21.32 C ATOM 230 CD LYS A 15 19.882 12.674 3.934 1.00 74.54 C ATOM 231 CE LYS A 15 19.064 13.909 4.317 1.00 22.32 C ATOM 232 NZ LYS A 15 19.897 15.129 4.229 1.00 11.10 N ATOM 0 H LYS A 15 18.367 9.874 6.094 1.00 21.43 H new ATOM 0 HA LYS A 15 20.263 10.710 8.001 1.00 12.43 H new ATOM 0 HB2 LYS A 15 21.041 12.157 6.070 1.00 72.22 H new ATOM 0 HB3 LYS A 15 21.026 10.420 5.837 1.00 72.22 H new ATOM 0 HG2 LYS A 15 19.500 10.562 4.153 1.00 21.32 H new ATOM 0 HG3 LYS A 15 18.436 11.580 5.103 1.00 21.32 H new ATOM 0 HD2 LYS A 15 20.943 12.876 4.082 1.00 74.54 H new ATOM 0 HD3 LYS A 15 19.744 12.456 2.875 1.00 74.54 H new ATOM 0 HE2 LYS A 15 18.202 14.001 3.656 1.00 22.32 H new ATOM 0 HE3 LYS A 15 18.678 13.797 5.330 1.00 22.32 H new ATOM 0 HZ1 LYS A 15 19.327 15.958 4.492 1.00 11.10 H new ATOM 0 HZ2 LYS A 15 20.706 15.045 4.878 1.00 11.10 H new ATOM 0 HZ3 LYS A 15 20.245 15.243 3.255 1.00 11.10 H new ATOM 245 N SER A 16 17.754 12.659 7.650 1.00 21.11 N ATOM 246 CA SER A 16 17.119 13.871 8.138 1.00 1.25 C ATOM 247 C SER A 16 16.971 13.808 9.660 1.00 4.10 C ATOM 248 O SER A 16 17.362 14.738 10.364 1.00 21.34 O ATOM 249 CB SER A 16 15.754 14.081 7.481 1.00 73.01 C ATOM 250 OG SER A 16 15.421 15.462 7.371 1.00 13.20 O ATOM 0 H SER A 16 17.128 12.014 7.168 1.00 21.11 H new ATOM 0 HA SER A 16 17.753 14.718 7.875 1.00 1.25 H new ATOM 0 HB2 SER A 16 15.756 13.628 6.489 1.00 73.01 H new ATOM 0 HB3 SER A 16 14.988 13.569 8.064 1.00 73.01 H new ATOM 0 HG SER A 16 14.543 15.554 6.945 1.00 13.20 H new ATOM 256 N ALA A 17 16.406 12.702 10.122 1.00 4.43 N ATOM 257 CA ALA A 17 16.202 12.506 11.547 1.00 21.24 C ATOM 258 C ALA A 17 17.560 12.444 12.249 1.00 24.21 C ATOM 259 O ALA A 17 17.634 12.525 13.474 1.00 24.22 O ATOM 260 CB ALA A 17 15.370 11.242 11.774 1.00 24.15 C ATOM 0 H ALA A 17 16.083 11.933 9.535 1.00 4.43 H new ATOM 0 HA ALA A 17 15.648 13.342 11.974 1.00 21.24 H new ATOM 0 HB1 ALA A 17 15.217 11.094 12.843 1.00 24.15 H new ATOM 0 HB2 ALA A 17 14.404 11.349 11.280 1.00 24.15 H new ATOM 0 HB3 ALA A 17 15.896 10.381 11.361 1.00 24.15 H new ATOM 266 N VAL A 18 18.601 12.301 11.442 1.00 24.22 N ATOM 267 CA VAL A 18 19.953 12.227 11.970 1.00 1.13 C ATOM 268 C VAL A 18 20.427 13.633 12.344 1.00 64.12 C ATOM 269 O VAL A 18 21.218 13.799 13.271 1.00 2.12 O ATOM 270 CB VAL A 18 20.872 11.534 10.962 1.00 51.42 C ATOM 271 CG1 VAL A 18 22.329 11.953 11.170 1.00 73.02 C ATOM 272 CG2 VAL A 18 20.722 10.014 11.038 1.00 30.41 C ATOM 0 H VAL A 18 18.536 12.234 10.426 1.00 24.22 H new ATOM 0 HA VAL A 18 19.976 11.624 12.878 1.00 1.13 H new ATOM 0 HB VAL A 18 20.572 11.850 9.963 1.00 51.42 H new ATOM 0 HG11 VAL A 18 22.961 11.446 10.441 1.00 73.02 H new ATOM 0 HG12 VAL A 18 22.419 13.032 11.041 1.00 73.02 H new ATOM 0 HG13 VAL A 18 22.646 11.680 12.177 1.00 73.02 H new ATOM 0 HG21 VAL A 18 21.386 9.546 10.311 1.00 30.41 H new ATOM 0 HG22 VAL A 18 20.982 9.672 12.040 1.00 30.41 H new ATOM 0 HG23 VAL A 18 19.691 9.739 10.817 1.00 30.41 H new ATOM 282 N GLY A 19 19.924 14.609 11.602 1.00 24.05 N ATOM 283 CA GLY A 19 20.287 15.995 11.844 1.00 12.22 C ATOM 284 C GLY A 19 20.017 16.387 13.298 1.00 21.15 C ATOM 285 O GLY A 19 20.925 16.816 14.008 1.00 3.21 O ATOM 0 H GLY A 19 19.268 14.467 10.833 1.00 24.05 H new ATOM 0 HA2 GLY A 19 21.342 16.144 11.613 1.00 12.22 H new ATOM 0 HA3 GLY A 19 19.720 16.645 11.177 1.00 12.22 H new ATOM 289 N PRO A 20 18.731 16.221 13.710 1.00 64.45 N ATOM 290 CA PRO A 20 18.331 16.552 15.066 1.00 33.23 C ATOM 291 C PRO A 20 18.821 15.494 16.057 1.00 72.43 C ATOM 292 O PRO A 20 19.007 15.783 17.238 1.00 65.44 O ATOM 293 CB PRO A 20 16.816 16.660 15.014 1.00 75.22 C ATOM 294 CG PRO A 20 16.390 15.933 13.748 1.00 15.24 C ATOM 295 CD PRO A 20 17.629 15.715 12.897 1.00 63.43 C ATOM 0 HA PRO A 20 18.772 17.484 15.418 1.00 33.23 H new ATOM 0 HB2 PRO A 20 16.362 16.208 15.896 1.00 75.22 H new ATOM 0 HB3 PRO A 20 16.499 17.703 14.991 1.00 75.22 H new ATOM 0 HG2 PRO A 20 15.923 14.979 13.994 1.00 15.24 H new ATOM 0 HG3 PRO A 20 15.650 16.518 13.202 1.00 15.24 H new ATOM 0 HD2 PRO A 20 17.765 14.660 12.658 1.00 63.43 H new ATOM 0 HD3 PRO A 20 17.558 16.250 11.950 1.00 63.43 H new ATOM 303 N ALA A 21 19.015 14.290 15.539 1.00 64.41 N ATOM 304 CA ALA A 21 19.480 13.187 16.363 1.00 64.21 C ATOM 305 C ALA A 21 20.757 13.606 17.095 1.00 34.14 C ATOM 306 O ALA A 21 21.078 13.062 18.151 1.00 61.34 O ATOM 307 CB ALA A 21 19.690 11.949 15.488 1.00 32.15 C ATOM 0 H ALA A 21 18.859 14.054 14.559 1.00 64.41 H new ATOM 0 HA ALA A 21 18.736 12.931 17.117 1.00 64.21 H new ATOM 0 HB1 ALA A 21 20.039 11.122 16.106 1.00 32.15 H new ATOM 0 HB2 ALA A 21 18.748 11.675 15.013 1.00 32.15 H new ATOM 0 HB3 ALA A 21 20.433 12.167 14.721 1.00 32.15 H new ATOM 313 N ASP A 22 21.449 14.570 16.507 1.00 63.44 N ATOM 314 CA ASP A 22 22.683 15.068 17.090 1.00 63.00 C ATOM 315 C ASP A 22 22.358 15.877 18.347 1.00 54.52 C ATOM 316 O ASP A 22 23.122 15.869 19.310 1.00 0.04 O ATOM 317 CB ASP A 22 23.422 15.986 16.115 1.00 42.25 C ATOM 318 CG ASP A 22 24.946 15.844 16.121 1.00 54.23 C ATOM 319 OD1 ASP A 22 25.607 16.103 17.137 1.00 0.30 O ATOM 320 OD2 ASP A 22 25.460 15.444 15.008 1.00 63.43 O ATOM 0 H ASP A 22 21.179 15.020 15.632 1.00 63.44 H new ATOM 0 HA ASP A 22 23.314 14.211 17.327 1.00 63.00 H new ATOM 0 HB2 ASP A 22 23.058 15.789 15.107 1.00 42.25 H new ATOM 0 HB3 ASP A 22 23.168 17.020 16.349 1.00 42.25 H new ATOM 326 N TRP A 23 21.222 16.558 18.296 1.00 73.41 N ATOM 327 CA TRP A 23 20.785 17.371 19.418 1.00 25.23 C ATOM 328 C TRP A 23 20.331 16.430 20.536 1.00 72.44 C ATOM 329 O TRP A 23 20.767 16.561 21.678 1.00 31.53 O ATOM 330 CB TRP A 23 19.699 18.359 18.990 1.00 72.21 C ATOM 331 CG TRP A 23 18.278 17.799 19.080 1.00 72.42 C ATOM 332 CD1 TRP A 23 17.421 17.559 18.078 1.00 34.01 C ATOM 333 CD2 TRP A 23 17.579 17.415 20.283 1.00 4.21 C ATOM 334 NE1 TRP A 23 16.225 17.051 18.546 1.00 45.32 N ATOM 335 CE2 TRP A 23 16.325 16.961 19.929 1.00 3.03 C ATOM 336 CE3 TRP A 23 17.994 17.451 21.626 1.00 33.22 C ATOM 337 CZ2 TRP A 23 15.383 16.508 20.860 1.00 11.34 C ATOM 338 CZ3 TRP A 23 17.040 16.995 22.545 1.00 43.04 C ATOM 339 CH2 TRP A 23 15.774 16.535 22.205 1.00 74.25 C ATOM 0 H TRP A 23 20.591 16.563 17.495 1.00 73.41 H new ATOM 0 HA TRP A 23 21.605 17.985 19.791 1.00 25.23 H new ATOM 0 HB2 TRP A 23 19.767 19.251 19.613 1.00 72.21 H new ATOM 0 HB3 TRP A 23 19.891 18.672 17.964 1.00 72.21 H new ATOM 0 HD1 TRP A 23 17.638 17.740 17.036 1.00 34.01 H new ATOM 0 HE1 TRP A 23 15.417 16.790 17.981 1.00 45.32 H new ATOM 0 HE3 TRP A 23 18.970 17.802 21.925 1.00 33.22 H new ATOM 0 HZ2 TRP A 23 14.407 16.157 20.558 1.00 11.34 H new ATOM 0 HZ3 TRP A 23 17.308 17.002 23.591 1.00 43.04 H new ATOM 0 HH2 TRP A 23 15.094 16.200 22.974 1.00 74.25 H new ATOM 350 N VAL A 24 19.460 15.502 20.166 1.00 22.44 N ATOM 351 CA VAL A 24 18.942 14.539 21.123 1.00 33.22 C ATOM 352 C VAL A 24 20.109 13.788 21.768 1.00 75.12 C ATOM 353 O VAL A 24 20.200 13.708 22.992 1.00 75.12 O ATOM 354 CB VAL A 24 17.938 13.609 20.438 1.00 12.24 C ATOM 355 CG1 VAL A 24 18.502 12.193 20.309 1.00 41.14 C ATOM 356 CG2 VAL A 24 16.602 13.601 21.184 1.00 74.13 C ATOM 0 H VAL A 24 19.100 15.397 19.217 1.00 22.44 H new ATOM 0 HA VAL A 24 18.402 15.047 21.922 1.00 33.22 H new ATOM 0 HB VAL A 24 17.759 13.991 19.433 1.00 12.24 H new ATOM 0 HG11 VAL A 24 17.769 11.553 19.819 1.00 41.14 H new ATOM 0 HG12 VAL A 24 19.416 12.218 19.716 1.00 41.14 H new ATOM 0 HG13 VAL A 24 18.724 11.798 21.300 1.00 41.14 H new ATOM 0 HG21 VAL A 24 15.906 12.933 20.677 1.00 74.13 H new ATOM 0 HG22 VAL A 24 16.758 13.255 22.206 1.00 74.13 H new ATOM 0 HG23 VAL A 24 16.189 14.610 21.201 1.00 74.13 H new ATOM 366 N ILE A 25 20.972 13.256 20.915 1.00 51.42 N ATOM 367 CA ILE A 25 22.129 12.515 21.386 1.00 61.42 C ATOM 368 C ILE A 25 23.059 13.460 22.150 1.00 73.50 C ATOM 369 O ILE A 25 23.716 13.051 23.106 1.00 60.31 O ATOM 370 CB ILE A 25 22.810 11.789 20.223 1.00 11.14 C ATOM 371 CG1 ILE A 25 23.348 10.427 20.667 1.00 41.20 C ATOM 372 CG2 ILE A 25 23.901 12.660 19.597 1.00 13.20 C ATOM 373 CD1 ILE A 25 23.111 9.367 19.590 1.00 64.13 C ATOM 0 H ILE A 25 20.893 13.324 19.900 1.00 51.42 H new ATOM 0 HA ILE A 25 21.824 11.735 22.084 1.00 61.42 H new ATOM 0 HB ILE A 25 22.063 11.604 19.451 1.00 11.14 H new ATOM 0 HG12 ILE A 25 24.415 10.504 20.878 1.00 41.20 H new ATOM 0 HG13 ILE A 25 22.861 10.124 21.594 1.00 41.20 H new ATOM 0 HG21 ILE A 25 24.369 12.121 18.773 1.00 13.20 H new ATOM 0 HG22 ILE A 25 23.459 13.583 19.222 1.00 13.20 H new ATOM 0 HG23 ILE A 25 24.653 12.897 20.349 1.00 13.20 H new ATOM 0 HD11 ILE A 25 23.503 8.408 19.931 1.00 64.13 H new ATOM 0 HD12 ILE A 25 22.042 9.275 19.399 1.00 64.13 H new ATOM 0 HD13 ILE A 25 23.620 9.661 18.672 1.00 64.13 H new ATOM 385 N SER A 26 23.084 14.705 21.700 1.00 52.41 N ATOM 386 CA SER A 26 23.922 15.712 22.329 1.00 31.23 C ATOM 387 C SER A 26 23.404 16.019 23.736 1.00 23.40 C ATOM 388 O SER A 26 24.190 16.249 24.654 1.00 31.41 O ATOM 389 CB SER A 26 23.971 16.991 21.491 1.00 33.30 C ATOM 390 OG SER A 26 24.430 18.108 22.248 1.00 72.35 O ATOM 0 H SER A 26 22.537 15.040 20.907 1.00 52.41 H new ATOM 0 HA SER A 26 24.936 15.317 22.399 1.00 31.23 H new ATOM 0 HB2 SER A 26 24.628 16.839 20.635 1.00 33.30 H new ATOM 0 HB3 SER A 26 22.978 17.204 21.096 1.00 33.30 H new ATOM 0 HG SER A 26 24.449 18.905 21.677 1.00 72.35 H new ATOM 396 N ALA A 27 22.085 16.012 23.861 1.00 23.00 N ATOM 397 CA ALA A 27 21.453 16.287 25.140 1.00 24.33 C ATOM 398 C ALA A 27 21.701 15.112 26.089 1.00 3.53 C ATOM 399 O ALA A 27 21.811 15.301 27.300 1.00 60.41 O ATOM 400 CB ALA A 27 19.963 16.558 24.926 1.00 41.52 C ATOM 0 H ALA A 27 21.437 15.820 23.097 1.00 23.00 H new ATOM 0 HA ALA A 27 21.884 17.178 25.597 1.00 24.33 H new ATOM 0 HB1 ALA A 27 19.489 16.764 25.886 1.00 41.52 H new ATOM 0 HB2 ALA A 27 19.840 17.419 24.268 1.00 41.52 H new ATOM 0 HB3 ALA A 27 19.496 15.684 24.471 1.00 41.52 H new ATOM 406 N VAL A 28 21.782 13.927 25.504 1.00 62.23 N ATOM 407 CA VAL A 28 22.015 12.722 26.282 1.00 41.00 C ATOM 408 C VAL A 28 23.440 12.747 26.839 1.00 11.40 C ATOM 409 O VAL A 28 23.643 12.584 28.041 1.00 23.40 O ATOM 410 CB VAL A 28 21.729 11.484 25.429 1.00 14.51 C ATOM 411 CG1 VAL A 28 22.052 10.202 26.198 1.00 64.02 C ATOM 412 CG2 VAL A 28 20.279 11.480 24.940 1.00 60.52 C ATOM 0 H VAL A 28 21.690 13.775 24.500 1.00 62.23 H new ATOM 0 HA VAL A 28 21.334 12.679 27.132 1.00 41.00 H new ATOM 0 HB VAL A 28 22.378 11.522 24.554 1.00 14.51 H new ATOM 0 HG11 VAL A 28 21.840 9.337 25.569 1.00 64.02 H new ATOM 0 HG12 VAL A 28 23.106 10.200 26.475 1.00 64.02 H new ATOM 0 HG13 VAL A 28 21.440 10.154 27.099 1.00 64.02 H new ATOM 0 HG21 VAL A 28 20.101 10.590 24.336 1.00 60.52 H new ATOM 0 HG22 VAL A 28 19.606 11.477 25.797 1.00 60.52 H new ATOM 0 HG23 VAL A 28 20.096 12.370 24.338 1.00 60.52 H new