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 16.304 10.148 5.764 1.00 64.24 N ATOM 204 CA TYR A 14 16.830 9.673 7.033 1.00 51.45 C ATOM 205 C TYR A 14 18.039 10.503 7.470 1.00 13.20 C ATOM 206 O TYR A 14 18.147 10.882 8.635 1.00 0.32 O ATOM 207 CB TYR A 14 17.277 8.231 6.791 1.00 65.54 C ATOM 208 CG TYR A 14 18.778 8.004 6.984 1.00 61.22 C ATOM 209 CD1 TYR A 14 19.356 8.224 8.218 1.00 60.52 C ATOM 210 CD2 TYR A 14 19.554 7.580 5.924 1.00 30.53 C ATOM 211 CE1 TYR A 14 20.768 8.010 8.400 1.00 44.13 C ATOM 212 CE2 TYR A 14 20.966 7.366 6.106 1.00 4.12 C ATOM 213 CZ TYR A 14 21.504 7.592 7.335 1.00 71.11 C ATOM 214 OH TYR A 14 22.838 7.390 7.507 1.00 51.33 O ATOM 0 HA TYR A 14 16.075 9.750 7.815 1.00 51.45 H new ATOM 0 HB2 TYR A 14 16.731 7.574 7.467 1.00 65.54 H new ATOM 0 HB3 TYR A 14 17.004 7.942 5.776 1.00 65.54 H new ATOM 0 HD1 TYR A 14 18.749 8.557 9.047 1.00 60.52 H new ATOM 0 HD2 TYR A 14 19.102 7.409 4.958 1.00 30.53 H new ATOM 0 HE1 TYR A 14 21.233 8.178 9.360 1.00 44.13 H new ATOM 0 HE2 TYR A 14 21.584 7.034 5.285 1.00 4.12 H new ATOM 0 HH TYR A 14 23.235 7.092 6.662 1.00 51.33 H new ATOM 224 N LYS A 15 18.917 10.761 6.512 1.00 22.23 N ATOM 225 CA LYS A 15 20.114 11.539 6.784 1.00 21.31 C ATOM 226 C LYS A 15 19.714 12.898 7.360 1.00 14.24 C ATOM 227 O LYS A 15 20.529 13.578 7.982 1.00 62.24 O ATOM 228 CB LYS A 15 20.987 11.635 5.531 1.00 74.20 C ATOM 229 CG LYS A 15 20.139 11.942 4.295 1.00 50.51 C ATOM 230 CD LYS A 15 20.684 13.160 3.545 1.00 23.33 C ATOM 231 CE LYS A 15 19.548 14.076 3.087 1.00 32.21 C ATOM 232 NZ LYS A 15 20.070 15.418 2.747 1.00 55.34 N ATOM 0 H LYS A 15 18.824 10.445 5.547 1.00 22.23 H new ATOM 0 HA LYS A 15 20.728 11.042 7.535 1.00 21.31 H new ATOM 0 HB2 LYS A 15 21.737 12.414 5.665 1.00 74.20 H new ATOM 0 HB3 LYS A 15 21.524 10.698 5.385 1.00 74.20 H new ATOM 0 HG2 LYS A 15 20.129 11.077 3.632 1.00 50.51 H new ATOM 0 HG3 LYS A 15 19.107 12.126 4.594 1.00 50.51 H new ATOM 0 HD2 LYS A 15 21.365 13.714 4.191 1.00 23.33 H new ATOM 0 HD3 LYS A 15 21.261 12.831 2.681 1.00 23.33 H new ATOM 0 HE2 LYS A 15 19.050 13.642 2.220 1.00 32.21 H new ATOM 0 HE3 LYS A 15 18.800 14.159 3.875 1.00 32.21 H new ATOM 0 HZ1 LYS A 15 19.286 16.027 2.438 1.00 55.34 H new ATOM 0 HZ2 LYS A 15 20.524 15.836 3.584 1.00 55.34 H new ATOM 0 HZ3 LYS A 15 20.767 15.335 1.980 1.00 55.34 H new ATOM 245 N SER A 16 18.458 13.254 7.134 1.00 53.41 N ATOM 246 CA SER A 16 17.939 14.521 7.623 1.00 60.42 C ATOM 247 C SER A 16 17.730 14.451 9.137 1.00 62.21 C ATOM 248 O SER A 16 18.191 15.323 9.872 1.00 64.14 O ATOM 249 CB SER A 16 16.629 14.886 6.923 1.00 52.34 C ATOM 250 OG SER A 16 16.582 16.265 6.564 1.00 72.30 O ATOM 0 H SER A 16 17.784 12.687 6.619 1.00 53.41 H new ATOM 0 HA SER A 16 18.669 15.299 7.399 1.00 60.42 H new ATOM 0 HB2 SER A 16 16.513 14.274 6.028 1.00 52.34 H new ATOM 0 HB3 SER A 16 15.790 14.653 7.579 1.00 52.34 H new ATOM 0 HG SER A 16 15.731 16.458 6.118 1.00 72.30 H new ATOM 256 N ALA A 17 17.035 13.405 9.559 1.00 73.04 N ATOM 257 CA ALA A 17 16.759 13.210 10.972 1.00 61.01 C ATOM 258 C ALA A 17 18.077 12.993 11.719 1.00 73.13 C ATOM 259 O ALA A 17 18.114 13.048 12.947 1.00 65.11 O ATOM 260 CB ALA A 17 15.790 12.039 11.146 1.00 22.23 C ATOM 0 H ALA A 17 16.655 12.683 8.947 1.00 73.04 H new ATOM 0 HA ALA A 17 16.282 14.093 11.396 1.00 61.01 H new ATOM 0 HB1 ALA A 17 15.583 11.893 12.206 1.00 22.23 H new ATOM 0 HB2 ALA A 17 14.860 12.256 10.621 1.00 22.23 H new ATOM 0 HB3 ALA A 17 16.236 11.133 10.735 1.00 22.23 H new ATOM 266 N VAL A 18 19.125 12.751 10.946 1.00 61.32 N ATOM 267 CA VAL A 18 20.441 12.525 11.519 1.00 42.02 C ATOM 268 C VAL A 18 21.049 13.866 11.934 1.00 14.42 C ATOM 269 O VAL A 18 21.826 13.932 12.885 1.00 64.11 O ATOM 270 CB VAL A 18 21.317 11.753 10.530 1.00 20.31 C ATOM 271 CG1 VAL A 18 22.802 12.008 10.797 1.00 14.32 C ATOM 272 CG2 VAL A 18 21.002 10.256 10.572 1.00 40.12 C ATOM 0 H VAL A 18 19.090 12.706 9.928 1.00 61.32 H new ATOM 0 HA VAL A 18 20.366 11.910 12.416 1.00 42.02 H new ATOM 0 HB VAL A 18 21.090 12.116 9.528 1.00 20.31 H new ATOM 0 HG11 VAL A 18 23.402 11.447 10.080 1.00 14.32 H new ATOM 0 HG12 VAL A 18 23.013 13.072 10.693 1.00 14.32 H new ATOM 0 HG13 VAL A 18 23.050 11.686 11.808 1.00 14.32 H new ATOM 0 HG21 VAL A 18 21.638 9.730 9.860 1.00 40.12 H new ATOM 0 HG22 VAL A 18 21.187 9.873 11.576 1.00 40.12 H new ATOM 0 HG23 VAL A 18 19.956 10.097 10.310 1.00 40.12 H new ATOM 282 N GLY A 19 20.671 14.903 11.201 1.00 14.31 N ATOM 283 CA GLY A 19 21.168 16.239 11.481 1.00 3.34 C ATOM 284 C GLY A 19 20.885 16.637 12.932 1.00 64.24 C ATOM 285 O GLY A 19 21.806 16.956 13.682 1.00 31.35 O ATOM 0 H GLY A 19 20.026 14.845 10.413 1.00 14.31 H new ATOM 0 HA2 GLY A 19 22.241 16.279 11.292 1.00 3.34 H new ATOM 0 HA3 GLY A 19 20.699 16.954 10.806 1.00 3.34 H new ATOM 289 N PRO A 20 19.574 16.604 13.291 1.00 23.23 N ATOM 290 CA PRO A 20 19.159 16.957 14.638 1.00 34.31 C ATOM 291 C PRO A 20 19.494 15.838 15.626 1.00 34.33 C ATOM 292 O PRO A 20 19.652 16.086 16.820 1.00 4.25 O ATOM 293 CB PRO A 20 17.667 17.228 14.531 1.00 32.30 C ATOM 294 CG PRO A 20 17.215 16.569 13.237 1.00 3.54 C ATOM 295 CD PRO A 20 18.457 16.231 12.429 1.00 51.04 C ATOM 0 HA PRO A 20 19.683 17.831 15.024 1.00 34.31 H new ATOM 0 HB2 PRO A 20 17.133 16.815 15.387 1.00 32.30 H new ATOM 0 HB3 PRO A 20 17.465 18.299 14.515 1.00 32.30 H new ATOM 0 HG2 PRO A 20 16.640 15.668 13.448 1.00 3.54 H new ATOM 0 HG3 PRO A 20 16.564 17.238 12.675 1.00 3.54 H new ATOM 0 HD2 PRO A 20 18.489 15.171 12.177 1.00 51.04 H new ATOM 0 HD3 PRO A 20 18.480 16.783 11.490 1.00 51.04 H new ATOM 303 N ALA A 21 19.591 14.629 15.092 1.00 43.32 N ATOM 304 CA ALA A 21 19.905 13.471 15.912 1.00 53.43 C ATOM 305 C ALA A 21 21.191 13.740 16.696 1.00 53.21 C ATOM 306 O ALA A 21 21.412 13.152 17.753 1.00 14.14 O ATOM 307 CB ALA A 21 20.012 12.230 15.023 1.00 2.52 C ATOM 0 H ALA A 21 19.458 14.426 14.101 1.00 43.32 H new ATOM 0 HA ALA A 21 19.111 13.286 16.636 1.00 53.43 H new ATOM 0 HB1 ALA A 21 20.248 11.361 15.638 1.00 2.52 H new ATOM 0 HB2 ALA A 21 19.064 12.066 14.511 1.00 2.52 H new ATOM 0 HB3 ALA A 21 20.801 12.377 14.286 1.00 2.52 H new ATOM 313 N ASP A 22 22.006 14.629 16.147 1.00 14.11 N ATOM 314 CA ASP A 22 23.264 14.983 16.782 1.00 32.00 C ATOM 315 C ASP A 22 22.982 15.827 18.027 1.00 44.24 C ATOM 316 O ASP A 22 23.720 15.757 19.009 1.00 75.53 O ATOM 317 CB ASP A 22 24.143 15.808 15.840 1.00 21.12 C ATOM 318 CG ASP A 22 25.636 15.477 15.894 1.00 50.31 C ATOM 319 OD1 ASP A 22 26.470 16.339 16.210 1.00 70.13 O ATOM 320 OD2 ASP A 22 25.936 14.260 15.590 1.00 20.02 O ATOM 0 H ASP A 22 21.820 15.115 15.270 1.00 14.11 H new ATOM 0 HA ASP A 22 23.782 14.060 17.043 1.00 32.00 H new ATOM 0 HB2 ASP A 22 23.791 15.663 14.819 1.00 21.12 H new ATOM 0 HB3 ASP A 22 24.011 16.864 16.076 1.00 21.12 H new ATOM 326 N TRP A 23 21.914 16.606 17.945 1.00 40.53 N ATOM 327 CA TRP A 23 21.526 17.463 19.052 1.00 0.42 C ATOM 328 C TRP A 23 20.957 16.575 20.160 1.00 1.15 C ATOM 329 O TRP A 23 21.384 16.662 21.311 1.00 71.42 O ATOM 330 CB TRP A 23 20.547 18.545 18.592 1.00 42.24 C ATOM 331 CG TRP A 23 19.077 18.131 18.676 1.00 72.34 C ATOM 332 CD1 TRP A 23 18.208 17.965 17.669 1.00 34.33 C ATOM 333 CD2 TRP A 23 18.334 17.834 19.877 1.00 3.52 C ATOM 334 NE1 TRP A 23 16.964 17.585 18.132 1.00 23.13 N ATOM 335 CE2 TRP A 23 17.044 17.503 19.518 1.00 51.03 C ATOM 336 CE3 TRP A 23 18.740 17.846 21.223 1.00 12.04 C ATOM 337 CZ2 TRP A 23 16.054 17.159 20.446 1.00 70.42 C ATOM 338 CZ3 TRP A 23 17.739 17.500 22.139 1.00 73.53 C ATOM 339 CH2 TRP A 23 16.435 17.163 21.793 1.00 40.51 C ATOM 0 H TRP A 23 21.305 16.662 17.129 1.00 40.53 H new ATOM 0 HA TRP A 23 22.390 18.000 19.444 1.00 0.42 H new ATOM 0 HB2 TRP A 23 20.697 19.438 19.199 1.00 42.24 H new ATOM 0 HB3 TRP A 23 20.779 18.816 17.562 1.00 42.24 H new ATOM 0 HD1 TRP A 23 18.450 18.110 16.627 1.00 34.33 H new ATOM 0 HE1 TRP A 23 16.139 17.399 17.563 1.00 23.13 H new ATOM 0 HE3 TRP A 23 19.744 18.102 21.526 1.00 12.04 H new ATOM 0 HZ2 TRP A 23 15.050 16.904 20.139 1.00 70.42 H new ATOM 0 HZ3 TRP A 23 17.998 17.494 23.188 1.00 73.53 H new ATOM 0 HH2 TRP A 23 15.720 16.906 22.560 1.00 40.51 H new ATOM 350 N VAL A 24 20.002 15.741 19.775 1.00 3.30 N ATOM 351 CA VAL A 24 19.370 14.838 20.722 1.00 65.04 C ATOM 352 C VAL A 24 20.442 13.972 21.387 1.00 2.31 C ATOM 353 O VAL A 24 20.517 13.904 22.613 1.00 71.51 O ATOM 354 CB VAL A 24 18.289 14.015 20.018 1.00 2.21 C ATOM 355 CG1 VAL A 24 18.696 12.543 19.923 1.00 54.34 C ATOM 356 CG2 VAL A 24 16.940 14.167 20.723 1.00 74.14 C ATOM 0 H VAL A 24 19.651 15.672 18.820 1.00 3.30 H new ATOM 0 HA VAL A 24 18.870 15.400 21.511 1.00 65.04 H new ATOM 0 HB VAL A 24 18.182 14.399 19.003 1.00 2.21 H new ATOM 0 HG11 VAL A 24 17.911 11.980 19.419 1.00 54.34 H new ATOM 0 HG12 VAL A 24 19.624 12.458 19.357 1.00 54.34 H new ATOM 0 HG13 VAL A 24 18.844 12.141 20.925 1.00 54.34 H new ATOM 0 HG21 VAL A 24 16.189 13.572 20.203 1.00 74.14 H new ATOM 0 HG22 VAL A 24 17.027 13.822 21.753 1.00 74.14 H new ATOM 0 HG23 VAL A 24 16.642 15.215 20.716 1.00 74.14 H new ATOM 366 N ILE A 25 21.245 13.333 20.549 1.00 3.13 N ATOM 367 CA ILE A 25 22.310 12.475 21.041 1.00 74.30 C ATOM 368 C ILE A 25 23.274 13.302 21.892 1.00 4.53 C ATOM 369 O ILE A 25 23.827 12.805 22.872 1.00 33.23 O ATOM 370 CB ILE A 25 22.987 11.742 19.881 1.00 55.44 C ATOM 371 CG1 ILE A 25 23.409 10.331 20.295 1.00 43.43 C ATOM 372 CG2 ILE A 25 24.161 12.554 19.330 1.00 12.34 C ATOM 373 CD1 ILE A 25 22.197 9.496 20.712 1.00 62.05 C ATOM 0 H ILE A 25 21.180 13.392 19.533 1.00 3.13 H new ATOM 0 HA ILE A 25 21.904 11.696 21.686 1.00 74.30 H new ATOM 0 HB ILE A 25 22.262 11.636 19.074 1.00 55.44 H new ATOM 0 HG12 ILE A 25 23.923 9.844 19.467 1.00 43.43 H new ATOM 0 HG13 ILE A 25 24.118 10.387 21.121 1.00 43.43 H new ATOM 0 HG21 ILE A 25 24.625 12.011 18.507 1.00 12.34 H new ATOM 0 HG22 ILE A 25 23.800 13.518 18.971 1.00 12.34 H new ATOM 0 HG23 ILE A 25 24.896 12.713 20.119 1.00 12.34 H new ATOM 0 HD11 ILE A 25 22.525 8.498 21.001 1.00 62.05 H new ATOM 0 HD12 ILE A 25 21.699 9.973 21.556 1.00 62.05 H new ATOM 0 HD13 ILE A 25 21.502 9.421 19.876 1.00 62.05 H new ATOM 385 N SER A 26 23.448 14.552 21.487 1.00 31.11 N ATOM 386 CA SER A 26 24.336 15.454 22.201 1.00 64.55 C ATOM 387 C SER A 26 23.781 15.739 23.597 1.00 13.51 C ATOM 388 O SER A 26 24.522 15.730 24.578 1.00 24.53 O ATOM 389 CB SER A 26 24.531 16.760 21.429 1.00 53.22 C ATOM 390 OG SER A 26 25.044 17.799 22.258 1.00 30.14 O ATOM 0 H SER A 26 22.989 14.961 20.673 1.00 31.11 H new ATOM 0 HA SER A 26 25.309 14.972 22.296 1.00 64.55 H new ATOM 0 HB2 SER A 26 25.214 16.590 20.596 1.00 53.22 H new ATOM 0 HB3 SER A 26 23.579 17.074 21.002 1.00 53.22 H new ATOM 0 HG SER A 26 25.156 18.616 21.728 1.00 30.14 H new ATOM 396 N ALA A 27 22.480 15.988 23.642 1.00 20.40 N ATOM 397 CA ALA A 27 21.816 16.276 24.902 1.00 22.21 C ATOM 398 C ALA A 27 21.752 15.000 25.744 1.00 65.44 C ATOM 399 O ALA A 27 21.764 15.061 26.972 1.00 21.40 O ATOM 400 CB ALA A 27 20.430 16.862 24.627 1.00 43.54 C ATOM 0 H ALA A 27 21.868 15.996 22.826 1.00 20.40 H new ATOM 0 HA ALA A 27 22.377 17.018 25.470 1.00 22.21 H new ATOM 0 HB1 ALA A 27 19.932 17.078 25.572 1.00 43.54 H new ATOM 0 HB2 ALA A 27 20.532 17.782 24.052 1.00 43.54 H new ATOM 0 HB3 ALA A 27 19.837 16.144 24.061 1.00 43.54 H new ATOM 406 N VAL A 28 21.686 13.873 25.049 1.00 45.53 N ATOM 407 CA VAL A 28 21.621 12.585 25.717 1.00 71.34 C ATOM 408 C VAL A 28 22.899 12.371 26.531 1.00 54.43 C ATOM 409 O VAL A 28 22.837 12.056 27.718 1.00 41.10 O ATOM 410 CB VAL A 28 21.373 11.476 24.692 1.00 50.14 C ATOM 411 CG1 VAL A 28 21.414 10.098 25.354 1.00 30.32 C ATOM 412 CG2 VAL A 28 20.047 11.693 23.959 1.00 45.31 C ATOM 0 H VAL A 28 21.676 13.826 24.030 1.00 45.53 H new ATOM 0 HA VAL A 28 20.784 12.559 26.414 1.00 71.34 H new ATOM 0 HB VAL A 28 22.174 11.517 23.954 1.00 50.14 H new ATOM 0 HG11 VAL A 28 21.235 9.328 24.603 1.00 30.32 H new ATOM 0 HG12 VAL A 28 22.393 9.941 25.808 1.00 30.32 H new ATOM 0 HG13 VAL A 28 20.644 10.041 26.123 1.00 30.32 H new ATOM 0 HG21 VAL A 28 19.895 10.891 23.236 1.00 45.31 H new ATOM 0 HG22 VAL A 28 19.229 11.692 24.679 1.00 45.31 H new ATOM 0 HG23 VAL A 28 20.071 12.650 23.439 1.00 45.31 H new