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 15.792 11.432 6.345 1.00 52.51 N ATOM 204 CA TYR A 14 16.158 10.881 7.638 1.00 22.23 C ATOM 205 C TYR A 14 17.540 11.373 8.073 1.00 64.35 C ATOM 206 O TYR A 14 17.733 11.754 9.226 1.00 44.11 O ATOM 207 CB TYR A 14 16.206 9.363 7.451 1.00 13.12 C ATOM 208 CG TYR A 14 17.591 8.752 7.670 1.00 2.23 C ATOM 209 CD1 TYR A 14 18.202 8.852 8.904 1.00 61.22 C ATOM 210 CD2 TYR A 14 18.230 8.101 6.634 1.00 2.44 C ATOM 211 CE1 TYR A 14 19.506 8.277 9.110 1.00 61.20 C ATOM 212 CE2 TYR A 14 19.534 7.526 6.841 1.00 42.54 C ATOM 213 CZ TYR A 14 20.108 7.643 8.068 1.00 32.42 C ATOM 214 OH TYR A 14 21.339 7.100 8.263 1.00 64.51 O ATOM 0 HA TYR A 14 15.442 11.186 8.401 1.00 22.23 H new ATOM 0 HB2 TYR A 14 15.502 8.900 8.143 1.00 13.12 H new ATOM 0 HB3 TYR A 14 15.869 9.121 6.443 1.00 13.12 H new ATOM 0 HD1 TYR A 14 17.702 9.361 9.715 1.00 61.22 H new ATOM 0 HD2 TYR A 14 17.752 8.023 5.669 1.00 2.44 H new ATOM 0 HE1 TYR A 14 19.995 8.348 10.070 1.00 61.20 H new ATOM 0 HE2 TYR A 14 20.045 7.013 6.039 1.00 42.54 H new ATOM 0 HH TYR A 14 21.646 6.679 7.433 1.00 64.51 H new ATOM 224 N LYS A 15 18.467 11.348 7.125 1.00 34.14 N ATOM 225 CA LYS A 15 19.825 11.787 7.396 1.00 62.44 C ATOM 226 C LYS A 15 19.798 13.224 7.919 1.00 31.12 C ATOM 227 O LYS A 15 20.759 13.683 8.535 1.00 61.44 O ATOM 228 CB LYS A 15 20.705 11.600 6.158 1.00 72.33 C ATOM 229 CG LYS A 15 19.977 12.060 4.893 1.00 34.12 C ATOM 230 CD LYS A 15 20.890 12.920 4.017 1.00 72.42 C ATOM 231 CE LYS A 15 20.803 14.394 4.416 1.00 52.15 C ATOM 232 NZ LYS A 15 21.443 15.247 3.389 1.00 15.10 N ATOM 0 H LYS A 15 18.304 11.031 6.169 1.00 34.14 H new ATOM 0 HA LYS A 15 20.275 11.172 8.176 1.00 62.44 H new ATOM 0 HB2 LYS A 15 21.629 12.165 6.276 1.00 72.33 H new ATOM 0 HB3 LYS A 15 20.983 10.551 6.060 1.00 72.33 H new ATOM 0 HG2 LYS A 15 19.638 11.192 4.328 1.00 34.12 H new ATOM 0 HG3 LYS A 15 19.089 12.629 5.167 1.00 34.12 H new ATOM 0 HD2 LYS A 15 21.920 12.575 4.110 1.00 72.42 H new ATOM 0 HD3 LYS A 15 20.609 12.806 2.970 1.00 72.42 H new ATOM 0 HE2 LYS A 15 19.759 14.683 4.538 1.00 52.15 H new ATOM 0 HE3 LYS A 15 21.291 14.546 5.379 1.00 52.15 H new ATOM 0 HZ1 LYS A 15 21.375 16.245 3.675 1.00 15.10 H new ATOM 0 HZ2 LYS A 15 22.444 14.982 3.292 1.00 15.10 H new ATOM 0 HZ3 LYS A 15 20.960 15.115 2.478 1.00 15.10 H new ATOM 245 N SER A 16 18.686 13.895 7.656 1.00 61.33 N ATOM 246 CA SER A 16 18.521 15.271 8.093 1.00 71.33 C ATOM 247 C SER A 16 18.285 15.315 9.604 1.00 54.03 C ATOM 248 O SER A 16 18.956 16.057 10.319 1.00 23.42 O ATOM 249 CB SER A 16 17.364 15.948 7.355 1.00 64.24 C ATOM 250 OG SER A 16 17.373 17.362 7.531 1.00 22.24 O ATOM 0 H SER A 16 17.891 13.511 7.146 1.00 61.33 H new ATOM 0 HA SER A 16 19.435 15.817 7.858 1.00 71.33 H new ATOM 0 HB2 SER A 16 17.426 15.715 6.292 1.00 64.24 H new ATOM 0 HB3 SER A 16 16.418 15.544 7.715 1.00 64.24 H new ATOM 0 HG SER A 16 16.620 17.757 7.043 1.00 22.24 H new ATOM 256 N ALA A 17 17.328 14.511 10.045 1.00 51.54 N ATOM 257 CA ALA A 17 16.995 14.450 11.458 1.00 74.44 C ATOM 258 C ALA A 17 18.196 13.913 12.238 1.00 64.45 C ATOM 259 O ALA A 17 18.234 14.000 13.464 1.00 61.51 O ATOM 260 CB ALA A 17 15.743 13.590 11.650 1.00 45.31 C ATOM 0 H ALA A 17 16.773 13.897 9.449 1.00 51.54 H new ATOM 0 HA ALA A 17 16.770 15.445 11.843 1.00 74.44 H new ATOM 0 HB1 ALA A 17 15.492 13.544 12.710 1.00 45.31 H new ATOM 0 HB2 ALA A 17 14.911 14.030 11.099 1.00 45.31 H new ATOM 0 HB3 ALA A 17 15.933 12.583 11.278 1.00 45.31 H new ATOM 266 N VAL A 18 19.149 13.369 11.494 1.00 10.31 N ATOM 267 CA VAL A 18 20.349 12.818 12.101 1.00 51.24 C ATOM 268 C VAL A 18 21.291 13.960 12.485 1.00 4.43 C ATOM 269 O VAL A 18 22.040 13.852 13.455 1.00 65.01 O ATOM 270 CB VAL A 18 20.994 11.803 11.155 1.00 45.31 C ATOM 271 CG1 VAL A 18 22.490 11.660 11.442 1.00 3.45 C ATOM 272 CG2 VAL A 18 20.288 10.449 11.239 1.00 31.12 C ATOM 0 H VAL A 18 19.114 13.298 10.477 1.00 10.31 H new ATOM 0 HA VAL A 18 20.102 12.279 13.016 1.00 51.24 H new ATOM 0 HB VAL A 18 20.882 12.176 10.137 1.00 45.31 H new ATOM 0 HG11 VAL A 18 22.924 10.933 10.756 1.00 3.45 H new ATOM 0 HG12 VAL A 18 22.980 12.624 11.307 1.00 3.45 H new ATOM 0 HG13 VAL A 18 22.633 11.321 12.468 1.00 3.45 H new ATOM 0 HG21 VAL A 18 20.766 9.746 10.557 1.00 31.12 H new ATOM 0 HG22 VAL A 18 20.353 10.067 12.258 1.00 31.12 H new ATOM 0 HG23 VAL A 18 19.240 10.567 10.962 1.00 31.12 H new ATOM 282 N GLY A 19 21.223 15.029 11.705 1.00 2.35 N ATOM 283 CA GLY A 19 22.061 16.191 11.952 1.00 21.54 C ATOM 284 C GLY A 19 21.884 16.700 13.384 1.00 12.21 C ATOM 285 O GLY A 19 22.850 16.786 14.140 1.00 31.15 O ATOM 0 H GLY A 19 20.601 15.115 10.901 1.00 2.35 H new ATOM 0 HA2 GLY A 19 23.106 15.933 11.780 1.00 21.54 H new ATOM 0 HA3 GLY A 19 21.808 16.983 11.247 1.00 21.54 H new ATOM 289 N PRO A 20 20.609 17.034 13.722 1.00 63.13 N ATOM 290 CA PRO A 20 20.293 17.533 15.049 1.00 31.21 C ATOM 291 C PRO A 20 20.306 16.400 16.078 1.00 53.40 C ATOM 292 O PRO A 20 20.527 16.637 17.265 1.00 51.45 O ATOM 293 CB PRO A 20 18.930 18.191 14.907 1.00 3.35 C ATOM 294 CG PRO A 20 18.329 17.634 13.628 1.00 71.34 C ATOM 295 CD PRO A 20 19.440 16.945 12.852 1.00 41.42 C ATOM 0 HA PRO A 20 21.029 18.248 15.417 1.00 31.21 H new ATOM 0 HB2 PRO A 20 18.297 17.967 15.766 1.00 3.35 H new ATOM 0 HB3 PRO A 20 19.024 19.276 14.854 1.00 3.35 H new ATOM 0 HG2 PRO A 20 17.530 16.929 13.857 1.00 71.34 H new ATOM 0 HG3 PRO A 20 17.888 18.434 13.034 1.00 71.34 H new ATOM 0 HD2 PRO A 20 19.186 15.908 12.634 1.00 41.42 H new ATOM 0 HD3 PRO A 20 19.619 17.437 11.896 1.00 41.42 H new ATOM 303 N ALA A 21 20.066 15.194 15.586 1.00 71.13 N ATOM 304 CA ALA A 21 20.047 14.024 16.448 1.00 43.25 C ATOM 305 C ALA A 21 21.350 13.965 17.248 1.00 13.22 C ATOM 306 O ALA A 21 21.393 13.375 18.327 1.00 44.14 O ATOM 307 CB ALA A 21 19.826 12.769 15.600 1.00 3.45 C ATOM 0 H ALA A 21 19.883 15.001 14.601 1.00 71.13 H new ATOM 0 HA ALA A 21 19.225 14.085 17.161 1.00 43.25 H new ATOM 0 HB1 ALA A 21 19.812 11.891 16.246 1.00 3.45 H new ATOM 0 HB2 ALA A 21 18.875 12.848 15.074 1.00 3.45 H new ATOM 0 HB3 ALA A 21 20.634 12.673 14.875 1.00 3.45 H new ATOM 313 N ASP A 22 22.379 14.585 16.690 1.00 71.13 N ATOM 314 CA ASP A 22 23.679 14.610 17.338 1.00 10.32 C ATOM 315 C ASP A 22 23.615 15.523 18.564 1.00 14.05 C ATOM 316 O ASP A 22 24.273 15.264 19.571 1.00 52.02 O ATOM 317 CB ASP A 22 24.753 15.158 16.397 1.00 44.31 C ATOM 318 CG ASP A 22 26.113 14.462 16.492 1.00 13.53 C ATOM 319 OD1 ASP A 22 26.903 14.727 17.411 1.00 54.23 O ATOM 320 OD2 ASP A 22 26.352 13.604 15.560 1.00 62.21 O ATOM 0 H ASP A 22 22.339 15.074 15.796 1.00 71.13 H new ATOM 0 HA ASP A 22 23.934 13.589 17.621 1.00 10.32 H new ATOM 0 HB2 ASP A 22 24.392 15.078 15.372 1.00 44.31 H new ATOM 0 HB3 ASP A 22 24.890 16.219 16.605 1.00 44.31 H new ATOM 326 N TRP A 23 22.816 16.573 18.440 1.00 75.50 N ATOM 327 CA TRP A 23 22.657 17.525 19.526 1.00 54.13 C ATOM 328 C TRP A 23 21.831 16.855 20.626 1.00 60.23 C ATOM 329 O TRP A 23 22.228 16.852 21.790 1.00 32.10 O ATOM 330 CB TRP A 23 22.036 18.830 19.023 1.00 12.15 C ATOM 331 CG TRP A 23 20.506 18.838 19.039 1.00 71.34 C ATOM 332 CD1 TRP A 23 19.671 18.899 17.992 1.00 13.55 C ATOM 333 CD2 TRP A 23 19.657 18.779 20.205 1.00 63.45 C ATOM 334 NE1 TRP A 23 18.351 18.885 18.397 1.00 63.40 N ATOM 335 CE2 TRP A 23 18.343 18.809 19.785 1.00 60.31 C ATOM 336 CE3 TRP A 23 19.989 18.702 21.569 1.00 43.14 C ATOM 337 CZ2 TRP A 23 17.256 18.766 20.666 1.00 52.50 C ATOM 338 CZ3 TRP A 23 18.891 18.661 22.436 1.00 24.33 C ATOM 339 CH2 TRP A 23 17.563 18.690 22.030 1.00 55.32 C ATOM 0 H TRP A 23 22.272 16.785 17.604 1.00 75.50 H new ATOM 0 HA TRP A 23 23.626 17.803 19.940 1.00 54.13 H new ATOM 0 HB2 TRP A 23 22.400 19.654 19.637 1.00 12.15 H new ATOM 0 HB3 TRP A 23 22.379 19.015 18.005 1.00 12.15 H new ATOM 0 HD1 TRP A 23 19.990 18.952 16.962 1.00 13.55 H new ATOM 0 HE1 TRP A 23 17.532 18.923 17.790 1.00 63.40 H new ATOM 0 HE3 TRP A 23 21.010 18.677 21.920 1.00 43.14 H new ATOM 0 HZ2 TRP A 23 16.236 18.790 20.313 1.00 52.50 H new ATOM 0 HZ3 TRP A 23 19.090 18.603 23.496 1.00 24.33 H new ATOM 0 HH2 TRP A 23 16.771 18.654 22.763 1.00 55.32 H new ATOM 350 N VAL A 24 20.698 16.303 20.218 1.00 72.13 N ATOM 351 CA VAL A 24 19.813 15.631 21.154 1.00 11.11 C ATOM 352 C VAL A 24 20.585 14.523 21.873 1.00 11.14 C ATOM 353 O VAL A 24 20.579 14.454 23.101 1.00 2.35 O ATOM 354 CB VAL A 24 18.571 15.117 20.423 1.00 32.24 C ATOM 355 CG1 VAL A 24 18.576 13.589 20.342 1.00 13.04 C ATOM 356 CG2 VAL A 24 17.292 15.627 21.091 1.00 71.43 C ATOM 0 H VAL A 24 20.372 16.307 19.251 1.00 72.13 H new ATOM 0 HA VAL A 24 19.461 16.328 21.914 1.00 11.11 H new ATOM 0 HB VAL A 24 18.595 15.506 19.405 1.00 32.24 H new ATOM 0 HG11 VAL A 24 17.683 13.250 19.818 1.00 13.04 H new ATOM 0 HG12 VAL A 24 19.462 13.256 19.802 1.00 13.04 H new ATOM 0 HG13 VAL A 24 18.587 13.171 21.349 1.00 13.04 H new ATOM 0 HG21 VAL A 24 16.424 15.247 20.552 1.00 71.43 H new ATOM 0 HG22 VAL A 24 17.258 15.281 22.124 1.00 71.43 H new ATOM 0 HG23 VAL A 24 17.282 16.717 21.073 1.00 71.43 H new ATOM 366 N ILE A 25 21.231 13.683 21.078 1.00 53.43 N ATOM 367 CA ILE A 25 22.006 12.582 21.623 1.00 11.01 C ATOM 368 C ILE A 25 23.180 13.141 22.429 1.00 65.51 C ATOM 369 O ILE A 25 23.591 12.548 23.426 1.00 44.53 O ATOM 370 CB ILE A 25 22.426 11.620 20.510 1.00 31.33 C ATOM 371 CG1 ILE A 25 22.398 10.170 20.999 1.00 1.24 C ATOM 372 CG2 ILE A 25 23.791 12.006 19.938 1.00 24.42 C ATOM 373 CD1 ILE A 25 21.451 9.322 20.148 1.00 44.13 C ATOM 0 H ILE A 25 21.233 13.743 20.060 1.00 53.43 H new ATOM 0 HA ILE A 25 21.399 11.992 22.310 1.00 11.01 H new ATOM 0 HB ILE A 25 21.703 11.700 19.698 1.00 31.33 H new ATOM 0 HG12 ILE A 25 23.403 9.750 20.959 1.00 1.24 H new ATOM 0 HG13 ILE A 25 22.081 10.140 22.041 1.00 1.24 H new ATOM 0 HG21 ILE A 25 24.066 11.306 19.149 1.00 24.42 H new ATOM 0 HG22 ILE A 25 23.742 13.015 19.528 1.00 24.42 H new ATOM 0 HG23 ILE A 25 24.540 11.973 20.729 1.00 24.42 H new ATOM 0 HD11 ILE A 25 21.450 8.296 20.517 1.00 44.13 H new ATOM 0 HD12 ILE A 25 20.442 9.731 20.209 1.00 44.13 H new ATOM 0 HD13 ILE A 25 21.785 9.334 19.110 1.00 44.13 H new ATOM 385 N SER A 26 23.688 14.274 21.967 1.00 33.00 N ATOM 386 CA SER A 26 24.807 14.919 22.632 1.00 11.13 C ATOM 387 C SER A 26 24.371 15.440 24.003 1.00 11.32 C ATOM 388 O SER A 26 25.139 15.393 24.962 1.00 23.15 O ATOM 389 CB SER A 26 25.368 16.062 21.784 1.00 74.13 C ATOM 390 OG SER A 26 26.170 16.954 22.553 1.00 63.33 O ATOM 0 H SER A 26 23.345 14.762 21.140 1.00 33.00 H new ATOM 0 HA SER A 26 25.597 14.180 22.765 1.00 11.13 H new ATOM 0 HB2 SER A 26 25.963 15.650 20.969 1.00 74.13 H new ATOM 0 HB3 SER A 26 24.545 16.614 21.330 1.00 74.13 H new ATOM 0 HG SER A 26 26.510 17.669 21.975 1.00 63.33 H new ATOM 396 N ALA A 27 23.139 15.926 24.052 1.00 61.24 N ATOM 397 CA ALA A 27 22.592 16.455 25.289 1.00 15.40 C ATOM 398 C ALA A 27 22.339 15.304 26.264 1.00 73.31 C ATOM 399 O ALA A 27 22.450 15.476 27.477 1.00 50.53 O ATOM 400 CB ALA A 27 21.321 17.252 24.986 1.00 70.15 C ATOM 0 H ALA A 27 22.504 15.964 23.254 1.00 61.24 H new ATOM 0 HA ALA A 27 23.300 17.137 25.760 1.00 15.40 H new ATOM 0 HB1 ALA A 27 20.910 17.649 25.914 1.00 70.15 H new ATOM 0 HB2 ALA A 27 21.560 18.076 24.313 1.00 70.15 H new ATOM 0 HB3 ALA A 27 20.586 16.600 24.514 1.00 70.15 H new ATOM 406 N VAL A 28 22.003 14.154 25.697 1.00 23.14 N ATOM 407 CA VAL A 28 21.734 12.974 26.501 1.00 32.14 C ATOM 408 C VAL A 28 23.037 12.489 27.140 1.00 72.31 C ATOM 409 O VAL A 28 23.105 12.300 28.353 1.00 32.15 O ATOM 410 CB VAL A 28 21.052 11.903 25.647 1.00 12.32 C ATOM 411 CG1 VAL A 28 20.838 10.617 26.448 1.00 43.22 C ATOM 412 CG2 VAL A 28 19.730 12.419 25.075 1.00 71.23 C ATOM 0 H VAL A 28 21.911 14.015 24.691 1.00 23.14 H new ATOM 0 HA VAL A 28 21.044 13.213 27.311 1.00 32.14 H new ATOM 0 HB VAL A 28 21.711 11.671 24.811 1.00 12.32 H new ATOM 0 HG11 VAL A 28 20.352 9.872 25.818 1.00 43.22 H new ATOM 0 HG12 VAL A 28 21.801 10.234 26.785 1.00 43.22 H new ATOM 0 HG13 VAL A 28 20.208 10.827 27.313 1.00 43.22 H new ATOM 0 HG21 VAL A 28 19.265 11.639 24.472 1.00 71.23 H new ATOM 0 HG22 VAL A 28 19.062 12.692 25.892 1.00 71.23 H new ATOM 0 HG23 VAL A 28 19.919 13.294 24.453 1.00 71.23 H new