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 16.386 10.027 5.888 1.00 44.23 N ATOM 204 CA TYR A 14 16.921 9.557 7.155 1.00 53.14 C ATOM 205 C TYR A 14 18.098 10.423 7.608 1.00 20.21 C ATOM 206 O TYR A 14 18.189 10.790 8.779 1.00 75.14 O ATOM 207 CB TYR A 14 17.419 8.133 6.900 1.00 54.12 C ATOM 208 CG TYR A 14 18.925 7.955 7.101 1.00 12.12 C ATOM 209 CD1 TYR A 14 19.487 8.181 8.341 1.00 34.34 C ATOM 210 CD2 TYR A 14 19.722 7.569 6.043 1.00 72.04 C ATOM 211 CE1 TYR A 14 20.904 8.013 8.531 1.00 42.21 C ATOM 212 CE2 TYR A 14 21.139 7.401 6.232 1.00 4.51 C ATOM 213 CZ TYR A 14 21.661 7.632 7.467 1.00 74.11 C ATOM 214 OH TYR A 14 22.999 7.474 7.646 1.00 65.21 O ATOM 0 HA TYR A 14 16.159 9.600 7.933 1.00 53.14 H new ATOM 0 HB2 TYR A 14 16.891 7.450 7.565 1.00 54.12 H new ATOM 0 HB3 TYR A 14 17.163 7.847 5.880 1.00 54.12 H new ATOM 0 HD1 TYR A 14 18.863 8.484 9.169 1.00 34.34 H new ATOM 0 HD2 TYR A 14 19.282 7.393 5.072 1.00 72.04 H new ATOM 0 HE1 TYR A 14 21.356 8.186 9.497 1.00 42.21 H new ATOM 0 HE2 TYR A 14 21.773 7.098 5.412 1.00 4.51 H new ATOM 0 HH TYR A 14 23.412 7.199 6.801 1.00 65.21 H new ATOM 224 N LYS A 15 18.971 10.724 6.658 1.00 75.24 N ATOM 225 CA LYS A 15 20.138 11.539 6.945 1.00 43.43 C ATOM 226 C LYS A 15 19.688 12.880 7.530 1.00 72.54 C ATOM 227 O LYS A 15 20.476 13.583 8.159 1.00 25.54 O ATOM 228 CB LYS A 15 21.016 11.676 5.699 1.00 51.12 C ATOM 229 CG LYS A 15 20.165 11.947 4.456 1.00 4.22 C ATOM 230 CD LYS A 15 20.724 13.126 3.656 1.00 71.41 C ATOM 231 CE LYS A 15 19.947 14.409 3.955 1.00 75.00 C ATOM 232 NZ LYS A 15 19.648 15.138 2.702 1.00 71.10 N ATOM 0 H LYS A 15 18.893 10.418 5.688 1.00 75.24 H new ATOM 0 HA LYS A 15 20.763 11.057 7.696 1.00 43.43 H new ATOM 0 HB2 LYS A 15 21.729 12.488 5.840 1.00 51.12 H new ATOM 0 HB3 LYS A 15 21.595 10.764 5.556 1.00 51.12 H new ATOM 0 HG2 LYS A 15 20.138 11.057 3.828 1.00 4.22 H new ATOM 0 HG3 LYS A 15 19.138 12.159 4.753 1.00 4.22 H new ATOM 0 HD2 LYS A 15 21.777 13.269 3.900 1.00 71.41 H new ATOM 0 HD3 LYS A 15 20.671 12.905 2.590 1.00 71.41 H new ATOM 0 HE2 LYS A 15 19.019 14.167 4.472 1.00 75.00 H new ATOM 0 HE3 LYS A 15 20.527 15.045 4.623 1.00 75.00 H new ATOM 0 HZ1 LYS A 15 19.120 16.006 2.923 1.00 71.10 H new ATOM 0 HZ2 LYS A 15 20.538 15.386 2.224 1.00 71.10 H new ATOM 0 HZ3 LYS A 15 19.076 14.535 2.077 1.00 71.10 H new ATOM 245 N SER A 16 18.421 13.193 7.300 1.00 21.14 N ATOM 246 CA SER A 16 17.856 14.436 7.797 1.00 41.22 C ATOM 247 C SER A 16 17.644 14.348 9.309 1.00 21.54 C ATOM 248 O SER A 16 18.076 15.227 10.053 1.00 14.20 O ATOM 249 CB SER A 16 16.537 14.761 7.094 1.00 75.20 C ATOM 250 OG SER A 16 16.696 15.767 6.097 1.00 12.05 O ATOM 0 H SER A 16 17.770 12.608 6.776 1.00 21.14 H new ATOM 0 HA SER A 16 18.559 15.241 7.582 1.00 41.22 H new ATOM 0 HB2 SER A 16 16.138 13.856 6.635 1.00 75.20 H new ATOM 0 HB3 SER A 16 15.806 15.094 7.831 1.00 75.20 H new ATOM 0 HG SER A 16 15.832 15.944 5.671 1.00 12.05 H new ATOM 256 N ALA A 17 16.979 13.277 9.720 1.00 45.42 N ATOM 257 CA ALA A 17 16.705 13.062 11.130 1.00 11.33 C ATOM 258 C ALA A 17 18.026 12.879 11.880 1.00 13.35 C ATOM 259 O ALA A 17 18.057 12.924 13.109 1.00 22.13 O ATOM 260 CB ALA A 17 15.772 11.861 11.291 1.00 34.44 C ATOM 0 H ALA A 17 16.622 12.549 9.100 1.00 45.42 H new ATOM 0 HA ALA A 17 16.200 13.927 11.559 1.00 11.33 H new ATOM 0 HB1 ALA A 17 15.566 11.699 12.349 1.00 34.44 H new ATOM 0 HB2 ALA A 17 14.837 12.053 10.765 1.00 34.44 H new ATOM 0 HB3 ALA A 17 16.247 10.973 10.874 1.00 34.44 H new ATOM 266 N VAL A 18 19.084 12.677 11.110 1.00 42.44 N ATOM 267 CA VAL A 18 20.404 12.488 11.686 1.00 65.52 C ATOM 268 C VAL A 18 20.969 13.844 12.114 1.00 63.45 C ATOM 269 O VAL A 18 21.749 13.924 13.062 1.00 55.32 O ATOM 270 CB VAL A 18 21.307 11.750 10.695 1.00 71.24 C ATOM 271 CG1 VAL A 18 22.782 12.045 10.972 1.00 43.12 C ATOM 272 CG2 VAL A 18 21.035 10.244 10.721 1.00 54.52 C ATOM 0 H VAL A 18 19.054 12.640 10.091 1.00 42.44 H new ATOM 0 HA VAL A 18 20.345 11.865 12.578 1.00 65.52 H new ATOM 0 HB VAL A 18 21.074 12.115 9.695 1.00 71.24 H new ATOM 0 HG11 VAL A 18 23.402 11.508 10.254 1.00 43.12 H new ATOM 0 HG12 VAL A 18 22.963 13.116 10.878 1.00 43.12 H new ATOM 0 HG13 VAL A 18 23.034 11.721 11.982 1.00 43.12 H new ATOM 0 HG21 VAL A 18 21.690 9.744 10.008 1.00 54.52 H new ATOM 0 HG22 VAL A 18 21.226 9.857 11.722 1.00 54.52 H new ATOM 0 HG23 VAL A 18 19.995 10.057 10.452 1.00 54.52 H new ATOM 282 N GLY A 19 20.554 14.875 11.393 1.00 2.34 N ATOM 283 CA GLY A 19 21.009 16.224 11.687 1.00 60.15 C ATOM 284 C GLY A 19 20.709 16.600 13.139 1.00 41.21 C ATOM 285 O GLY A 19 21.616 16.945 13.895 1.00 63.43 O ATOM 0 H GLY A 19 19.908 14.804 10.607 1.00 2.34 H new ATOM 0 HA2 GLY A 19 22.081 16.298 11.502 1.00 60.15 H new ATOM 0 HA3 GLY A 19 20.520 16.931 11.016 1.00 60.15 H new ATOM 289 N PRO A 20 19.399 16.520 13.495 1.00 60.52 N ATOM 290 CA PRO A 20 18.968 16.847 14.843 1.00 2.51 C ATOM 291 C PRO A 20 19.339 15.733 15.824 1.00 50.03 C ATOM 292 O PRO A 20 19.490 15.978 17.020 1.00 40.35 O ATOM 293 CB PRO A 20 17.468 17.068 14.734 1.00 3.11 C ATOM 294 CG PRO A 20 17.043 16.405 13.434 1.00 32.23 C ATOM 295 CD PRO A 20 18.297 16.115 12.626 1.00 2.43 C ATOM 0 HA PRO A 20 19.460 17.736 15.238 1.00 2.51 H new ATOM 0 HB2 PRO A 20 16.946 16.630 15.585 1.00 3.11 H new ATOM 0 HB3 PRO A 20 17.229 18.132 14.726 1.00 3.11 H new ATOM 0 HG2 PRO A 20 16.498 15.483 13.636 1.00 32.23 H new ATOM 0 HG3 PRO A 20 16.371 17.057 12.875 1.00 32.23 H new ATOM 0 HD2 PRO A 20 18.365 15.059 12.366 1.00 2.43 H new ATOM 0 HD3 PRO A 20 18.304 16.675 11.691 1.00 2.43 H new ATOM 303 N ALA A 21 19.475 14.532 15.281 1.00 41.11 N ATOM 304 CA ALA A 21 19.826 13.379 16.093 1.00 54.21 C ATOM 305 C ALA A 21 21.116 13.675 16.860 1.00 32.53 C ATOM 306 O ALA A 21 21.374 13.073 17.902 1.00 41.50 O ATOM 307 CB ALA A 21 19.949 12.144 15.199 1.00 33.50 C ATOM 0 H ALA A 21 19.348 14.332 14.289 1.00 41.11 H new ATOM 0 HA ALA A 21 19.046 13.174 16.827 1.00 54.21 H new ATOM 0 HB1 ALA A 21 20.212 11.279 15.808 1.00 33.50 H new ATOM 0 HB2 ALA A 21 18.998 11.960 14.699 1.00 33.50 H new ATOM 0 HB3 ALA A 21 20.725 12.312 14.452 1.00 33.50 H new ATOM 313 N ASP A 22 21.892 14.600 16.316 1.00 53.21 N ATOM 314 CA ASP A 22 23.149 14.983 16.936 1.00 32.43 C ATOM 315 C ASP A 22 22.863 15.840 18.171 1.00 21.20 C ATOM 316 O ASP A 22 23.624 15.815 19.138 1.00 55.55 O ATOM 317 CB ASP A 22 24.008 15.808 15.976 1.00 21.35 C ATOM 318 CG ASP A 22 25.017 16.740 16.650 1.00 20.14 C ATOM 319 OD1 ASP A 22 24.771 17.946 16.800 1.00 44.13 O ATOM 320 OD2 ASP A 22 26.110 16.173 17.036 1.00 50.24 O ATOM 0 H ASP A 22 21.675 15.096 15.452 1.00 53.21 H new ATOM 0 HA ASP A 22 23.684 14.072 17.205 1.00 32.43 H new ATOM 0 HB2 ASP A 22 24.548 15.127 15.319 1.00 21.35 H new ATOM 0 HB3 ASP A 22 23.350 16.405 15.345 1.00 21.35 H new ATOM 326 N TRP A 23 21.765 16.577 18.099 1.00 51.44 N ATOM 327 CA TRP A 23 21.369 17.441 19.198 1.00 23.35 C ATOM 328 C TRP A 23 20.859 16.554 20.336 1.00 72.42 C ATOM 329 O TRP A 23 21.314 16.672 21.472 1.00 12.24 O ATOM 330 CB TRP A 23 20.340 18.476 18.740 1.00 5.11 C ATOM 331 CG TRP A 23 18.888 18.015 18.881 1.00 4.21 C ATOM 332 CD1 TRP A 23 17.994 17.797 17.908 1.00 72.25 C ATOM 333 CD2 TRP A 23 18.195 17.723 20.113 1.00 72.15 C ATOM 334 NE1 TRP A 23 16.779 17.387 18.419 1.00 24.01 N ATOM 335 CE2 TRP A 23 16.906 17.341 19.803 1.00 74.54 C ATOM 336 CE3 TRP A 23 18.642 17.780 21.444 1.00 21.32 C ATOM 337 CZ2 TRP A 23 15.958 16.985 20.770 1.00 52.51 C ATOM 338 CZ3 TRP A 23 17.683 17.422 22.399 1.00 32.12 C ATOM 339 CH2 TRP A 23 16.381 17.035 22.104 1.00 70.25 C ATOM 0 H TRP A 23 21.136 16.594 17.296 1.00 51.44 H new ATOM 0 HA TRP A 23 22.220 18.018 19.560 1.00 23.35 H new ATOM 0 HB2 TRP A 23 20.478 19.390 19.317 1.00 5.11 H new ATOM 0 HB3 TRP A 23 20.531 18.726 17.696 1.00 5.11 H new ATOM 0 HD1 TRP A 23 18.198 17.926 16.855 1.00 72.25 H new ATOM 0 HE1 TRP A 23 15.943 17.160 17.881 1.00 24.01 H new ATOM 0 HE3 TRP A 23 19.646 18.077 21.709 1.00 21.32 H new ATOM 0 HZ2 TRP A 23 14.955 16.688 20.502 1.00 52.51 H new ATOM 0 HZ3 TRP A 23 17.975 17.448 23.438 1.00 32.12 H new ATOM 0 HH2 TRP A 23 15.699 16.774 22.900 1.00 70.25 H new ATOM 350 N VAL A 24 19.921 15.685 19.990 1.00 75.50 N ATOM 351 CA VAL A 24 19.343 14.778 20.968 1.00 63.23 C ATOM 352 C VAL A 24 20.459 13.958 21.618 1.00 65.44 C ATOM 353 O VAL A 24 20.567 13.910 22.842 1.00 70.40 O ATOM 354 CB VAL A 24 18.271 13.910 20.307 1.00 74.40 C ATOM 355 CG1 VAL A 24 18.722 12.450 20.221 1.00 4.44 C ATOM 356 CG2 VAL A 24 16.937 14.028 21.047 1.00 53.30 C ATOM 0 H VAL A 24 19.546 15.589 19.046 1.00 75.50 H new ATOM 0 HA VAL A 24 18.846 15.337 21.761 1.00 63.23 H new ATOM 0 HB VAL A 24 18.125 14.276 19.291 1.00 74.40 H new ATOM 0 HG11 VAL A 24 17.941 11.855 19.747 1.00 4.44 H new ATOM 0 HG12 VAL A 24 19.636 12.386 19.630 1.00 4.44 H new ATOM 0 HG13 VAL A 24 18.911 12.068 21.224 1.00 4.44 H new ATOM 0 HG21 VAL A 24 16.192 13.401 20.557 1.00 53.30 H new ATOM 0 HG22 VAL A 24 17.063 13.701 22.079 1.00 53.30 H new ATOM 0 HG23 VAL A 24 16.604 15.066 21.033 1.00 53.30 H new ATOM 366 N ILE A 25 21.262 13.333 20.769 1.00 61.23 N ATOM 367 CA ILE A 25 22.366 12.517 21.245 1.00 3.10 C ATOM 368 C ILE A 25 23.321 13.387 22.065 1.00 13.23 C ATOM 369 O ILE A 25 23.913 12.919 23.036 1.00 5.53 O ATOM 370 CB ILE A 25 23.042 11.795 20.077 1.00 11.43 C ATOM 371 CG1 ILE A 25 23.512 10.400 20.494 1.00 44.25 C ATOM 372 CG2 ILE A 25 24.182 12.636 19.499 1.00 0.00 C ATOM 373 CD1 ILE A 25 23.527 9.447 19.297 1.00 73.21 C ATOM 0 H ILE A 25 21.170 13.375 19.754 1.00 61.23 H new ATOM 0 HA ILE A 25 22.001 11.732 21.907 1.00 3.10 H new ATOM 0 HB ILE A 25 22.306 11.663 19.284 1.00 11.43 H new ATOM 0 HG12 ILE A 25 24.511 10.463 20.926 1.00 44.25 H new ATOM 0 HG13 ILE A 25 22.854 10.007 21.269 1.00 44.25 H new ATOM 0 HG21 ILE A 25 24.646 12.100 18.671 1.00 0.00 H new ATOM 0 HG22 ILE A 25 23.787 13.587 19.141 1.00 0.00 H new ATOM 0 HG23 ILE A 25 24.926 12.821 20.273 1.00 0.00 H new ATOM 0 HD11 ILE A 25 23.865 8.462 19.620 1.00 73.21 H new ATOM 0 HD12 ILE A 25 22.522 9.368 18.882 1.00 73.21 H new ATOM 0 HD13 ILE A 25 24.205 9.831 18.535 1.00 73.21 H new ATOM 385 N SER A 26 23.440 14.638 21.644 1.00 33.15 N ATOM 386 CA SER A 26 24.312 15.578 22.328 1.00 61.30 C ATOM 387 C SER A 26 23.774 15.866 23.731 1.00 52.12 C ATOM 388 O SER A 26 24.533 15.893 24.698 1.00 65.32 O ATOM 389 CB SER A 26 24.450 16.878 21.534 1.00 13.54 C ATOM 390 OG SER A 26 24.936 17.948 22.342 1.00 74.51 O ATOM 0 H SER A 26 22.947 15.022 20.838 1.00 33.15 H new ATOM 0 HA SER A 26 25.301 15.129 22.412 1.00 61.30 H new ATOM 0 HB2 SER A 26 25.128 16.720 20.695 1.00 13.54 H new ATOM 0 HB3 SER A 26 23.482 17.151 21.114 1.00 13.54 H new ATOM 0 HG SER A 26 25.012 18.760 21.799 1.00 74.51 H new ATOM 396 N ALA A 27 22.467 16.075 23.797 1.00 1.01 N ATOM 397 CA ALA A 27 21.818 16.361 25.065 1.00 22.55 C ATOM 398 C ALA A 27 21.810 15.095 25.926 1.00 43.25 C ATOM 399 O ALA A 27 21.843 15.174 27.153 1.00 54.24 O ATOM 400 CB ALA A 27 20.410 16.900 24.808 1.00 34.35 C ATOM 0 H ALA A 27 21.840 16.052 22.993 1.00 1.01 H new ATOM 0 HA ALA A 27 22.366 17.128 25.612 1.00 22.55 H new ATOM 0 HB1 ALA A 27 19.923 17.114 25.759 1.00 34.35 H new ATOM 0 HB2 ALA A 27 20.473 17.814 24.218 1.00 34.35 H new ATOM 0 HB3 ALA A 27 19.829 16.156 24.263 1.00 34.35 H new ATOM 406 N VAL A 28 21.767 13.958 25.248 1.00 63.33 N ATOM 407 CA VAL A 28 21.755 12.677 25.934 1.00 12.24 C ATOM 408 C VAL A 28 23.053 12.516 26.728 1.00 51.30 C ATOM 409 O VAL A 28 23.023 12.217 27.921 1.00 55.33 O ATOM 410 CB VAL A 28 21.524 11.547 24.930 1.00 63.35 C ATOM 411 CG1 VAL A 28 21.622 10.180 25.610 1.00 24.10 C ATOM 412 CG2 VAL A 28 20.179 11.710 24.219 1.00 2.41 C ATOM 0 H VAL A 28 21.740 13.897 24.230 1.00 63.33 H new ATOM 0 HA VAL A 28 20.931 12.633 26.646 1.00 12.24 H new ATOM 0 HB VAL A 28 22.310 11.604 24.177 1.00 63.35 H new ATOM 0 HG11 VAL A 28 21.454 9.394 24.873 1.00 24.10 H new ATOM 0 HG12 VAL A 28 22.613 10.061 26.047 1.00 24.10 H new ATOM 0 HG13 VAL A 28 20.869 10.109 26.395 1.00 24.10 H new ATOM 0 HG21 VAL A 28 20.040 10.893 23.511 1.00 2.41 H new ATOM 0 HG22 VAL A 28 19.374 11.693 24.954 1.00 2.41 H new ATOM 0 HG23 VAL A 28 20.163 12.660 23.685 1.00 2.41 H new