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 15.903 10.938 6.677 1.00 12.23 N ATOM 204 CA TYR A 14 16.371 10.424 7.953 1.00 1.12 C ATOM 205 C TYR A 14 17.726 11.031 8.325 1.00 73.42 C ATOM 206 O TYR A 14 17.939 11.428 9.469 1.00 12.41 O ATOM 207 CB TYR A 14 16.536 8.915 7.765 1.00 71.22 C ATOM 208 CG TYR A 14 17.974 8.420 7.933 1.00 32.04 C ATOM 209 CD1 TYR A 14 18.620 8.576 9.143 1.00 41.51 C ATOM 210 CD2 TYR A 14 18.625 7.817 6.876 1.00 14.22 C ATOM 211 CE1 TYR A 14 19.973 8.111 9.302 1.00 64.24 C ATOM 212 CE2 TYR A 14 19.978 7.352 7.035 1.00 30.50 C ATOM 213 CZ TYR A 14 20.586 7.521 8.240 1.00 55.31 C ATOM 214 OH TYR A 14 21.864 7.081 8.390 1.00 53.42 O ATOM 0 HA TYR A 14 15.667 10.672 8.748 1.00 1.12 H new ATOM 0 HB2 TYR A 14 15.899 8.398 8.482 1.00 71.22 H new ATOM 0 HB3 TYR A 14 16.183 8.642 6.771 1.00 71.22 H new ATOM 0 HD1 TYR A 14 18.110 9.047 9.970 1.00 41.51 H new ATOM 0 HD2 TYR A 14 18.119 7.694 5.930 1.00 14.22 H new ATOM 0 HE1 TYR A 14 20.490 8.228 10.243 1.00 64.24 H new ATOM 0 HE2 TYR A 14 20.499 6.879 6.216 1.00 30.50 H new ATOM 0 HH TYR A 14 22.173 6.681 7.550 1.00 53.42 H new ATOM 224 N LYS A 15 18.606 11.082 7.336 1.00 3.13 N ATOM 225 CA LYS A 15 19.934 11.633 7.545 1.00 5.30 C ATOM 226 C LYS A 15 19.811 13.069 8.060 1.00 70.30 C ATOM 227 O LYS A 15 20.758 13.612 8.627 1.00 52.34 O ATOM 228 CB LYS A 15 20.773 11.507 6.272 1.00 63.33 C ATOM 229 CG LYS A 15 19.957 11.894 5.037 1.00 43.22 C ATOM 230 CD LYS A 15 20.732 12.874 4.153 1.00 71.21 C ATOM 231 CE LYS A 15 20.785 14.263 4.791 1.00 42.42 C ATOM 232 NZ LYS A 15 20.565 15.311 3.769 1.00 3.42 N ATOM 0 H LYS A 15 18.425 10.751 6.388 1.00 3.13 H new ATOM 0 HA LYS A 15 20.466 11.064 8.308 1.00 5.30 H new ATOM 0 HB2 LYS A 15 21.652 12.147 6.347 1.00 63.33 H new ATOM 0 HB3 LYS A 15 21.132 10.483 6.169 1.00 63.33 H new ATOM 0 HG2 LYS A 15 19.710 11.000 4.465 1.00 43.22 H new ATOM 0 HG3 LYS A 15 19.014 12.345 5.346 1.00 43.22 H new ATOM 0 HD2 LYS A 15 21.745 12.504 3.995 1.00 71.21 H new ATOM 0 HD3 LYS A 15 20.259 12.938 3.173 1.00 71.21 H new ATOM 0 HE2 LYS A 15 20.026 14.341 5.570 1.00 42.42 H new ATOM 0 HE3 LYS A 15 21.752 14.412 5.272 1.00 42.42 H new ATOM 0 HZ1 LYS A 15 20.604 16.248 4.219 1.00 3.42 H new ATOM 0 HZ2 LYS A 15 21.304 15.246 3.040 1.00 3.42 H new ATOM 0 HZ3 LYS A 15 19.632 15.177 3.329 1.00 3.42 H new ATOM 245 N SER A 16 18.636 13.642 7.845 1.00 60.25 N ATOM 246 CA SER A 16 18.376 15.004 8.280 1.00 64.42 C ATOM 247 C SER A 16 18.208 15.044 9.800 1.00 70.10 C ATOM 248 O SER A 16 18.847 15.847 10.478 1.00 52.21 O ATOM 249 CB SER A 16 17.134 15.574 7.593 1.00 61.02 C ATOM 250 OG SER A 16 17.445 16.700 6.776 1.00 21.32 O ATOM 0 H SER A 16 17.853 13.188 7.375 1.00 60.25 H new ATOM 0 HA SER A 16 19.229 15.622 7.999 1.00 64.42 H new ATOM 0 HB2 SER A 16 16.670 14.800 6.982 1.00 61.02 H new ATOM 0 HB3 SER A 16 16.403 15.865 8.348 1.00 61.02 H new ATOM 0 HG SER A 16 16.626 17.034 6.354 1.00 21.32 H new ATOM 256 N ALA A 17 17.345 14.167 10.291 1.00 14.10 N ATOM 257 CA ALA A 17 17.084 14.092 11.719 1.00 50.34 C ATOM 258 C ALA A 17 18.362 13.667 12.444 1.00 1.43 C ATOM 259 O ALA A 17 18.450 13.771 13.667 1.00 52.22 O ATOM 260 CB ALA A 17 15.921 13.132 11.976 1.00 52.23 C ATOM 0 H ALA A 17 16.817 13.502 9.726 1.00 14.10 H new ATOM 0 HA ALA A 17 16.793 15.068 12.108 1.00 50.34 H new ATOM 0 HB1 ALA A 17 15.725 13.076 13.047 1.00 52.23 H new ATOM 0 HB2 ALA A 17 15.030 13.494 11.463 1.00 52.23 H new ATOM 0 HB3 ALA A 17 16.178 12.141 11.602 1.00 52.23 H new ATOM 266 N VAL A 18 19.321 13.198 11.660 1.00 24.24 N ATOM 267 CA VAL A 18 20.591 12.757 12.213 1.00 32.31 C ATOM 268 C VAL A 18 21.450 13.979 12.544 1.00 30.53 C ATOM 269 O VAL A 18 22.258 13.941 13.471 1.00 31.10 O ATOM 270 CB VAL A 18 21.275 11.789 11.245 1.00 1.32 C ATOM 271 CG1 VAL A 18 22.789 11.775 11.463 1.00 3.04 C ATOM 272 CG2 VAL A 18 20.689 10.381 11.372 1.00 45.54 C ATOM 0 H VAL A 18 19.245 13.114 10.646 1.00 24.24 H new ATOM 0 HA VAL A 18 20.434 12.209 13.142 1.00 32.31 H new ATOM 0 HB VAL A 18 21.086 12.140 10.230 1.00 1.32 H new ATOM 0 HG11 VAL A 18 23.251 11.079 10.763 1.00 3.04 H new ATOM 0 HG12 VAL A 18 23.190 12.775 11.298 1.00 3.04 H new ATOM 0 HG13 VAL A 18 23.007 11.461 12.484 1.00 3.04 H new ATOM 0 HG21 VAL A 18 21.193 9.713 10.673 1.00 45.54 H new ATOM 0 HG22 VAL A 18 20.833 10.017 12.389 1.00 45.54 H new ATOM 0 HG23 VAL A 18 19.624 10.408 11.144 1.00 45.54 H new ATOM 282 N GLY A 19 21.246 15.033 11.769 1.00 42.23 N ATOM 283 CA GLY A 19 21.992 16.264 11.968 1.00 2.11 C ATOM 284 C GLY A 19 21.836 16.774 13.402 1.00 33.02 C ATOM 285 O GLY A 19 22.823 16.949 14.114 1.00 45.43 O ATOM 0 H GLY A 19 20.575 15.060 11.002 1.00 42.23 H new ATOM 0 HA2 GLY A 19 23.047 16.093 11.752 1.00 2.11 H new ATOM 0 HA3 GLY A 19 21.642 17.023 11.268 1.00 2.11 H new ATOM 289 N PRO A 20 20.554 17.003 13.794 1.00 53.41 N ATOM 290 CA PRO A 20 20.255 17.490 15.130 1.00 20.41 C ATOM 291 C PRO A 20 20.409 16.375 16.166 1.00 33.55 C ATOM 292 O PRO A 20 20.650 16.644 17.342 1.00 32.22 O ATOM 293 CB PRO A 20 18.837 18.030 15.044 1.00 32.35 C ATOM 294 CG PRO A 20 18.229 17.409 13.797 1.00 31.54 C ATOM 295 CD PRO A 20 19.359 16.807 12.978 1.00 31.11 C ATOM 0 HA PRO A 20 20.943 18.269 15.458 1.00 20.41 H new ATOM 0 HB2 PRO A 20 18.263 17.764 15.932 1.00 32.35 H new ATOM 0 HB3 PRO A 20 18.837 19.118 14.978 1.00 32.35 H new ATOM 0 HG2 PRO A 20 17.503 16.642 14.067 1.00 31.54 H new ATOM 0 HG3 PRO A 20 17.696 18.162 13.217 1.00 31.54 H new ATOM 0 HD2 PRO A 20 19.184 15.750 12.779 1.00 31.11 H new ATOM 0 HD3 PRO A 20 19.454 17.301 12.011 1.00 31.11 H new ATOM 303 N ALA A 21 20.263 15.146 15.693 1.00 72.13 N ATOM 304 CA ALA A 21 20.383 13.989 16.563 1.00 35.15 C ATOM 305 C ALA A 21 21.721 14.048 17.302 1.00 1.22 C ATOM 306 O ALA A 21 21.863 13.479 18.383 1.00 24.12 O ATOM 307 CB ALA A 21 20.229 12.710 15.738 1.00 55.13 C ATOM 0 H ALA A 21 20.062 14.926 14.717 1.00 72.13 H new ATOM 0 HA ALA A 21 19.592 13.990 17.313 1.00 35.15 H new ATOM 0 HB1 ALA A 21 20.319 11.842 16.392 1.00 55.13 H new ATOM 0 HB2 ALA A 21 19.251 12.702 15.258 1.00 55.13 H new ATOM 0 HB3 ALA A 21 21.007 12.673 14.976 1.00 55.13 H new ATOM 313 N ASP A 22 22.669 14.742 16.689 1.00 15.42 N ATOM 314 CA ASP A 22 23.991 14.884 17.275 1.00 33.41 C ATOM 315 C ASP A 22 23.912 15.822 18.481 1.00 51.33 C ATOM 316 O ASP A 22 24.655 15.661 19.447 1.00 21.44 O ATOM 317 CB ASP A 22 24.977 15.485 16.271 1.00 35.24 C ATOM 318 CG ASP A 22 26.383 14.885 16.308 1.00 24.41 C ATOM 319 OD1 ASP A 22 27.079 14.949 17.333 1.00 52.13 O ATOM 320 OD2 ASP A 22 26.766 14.324 15.211 1.00 52.22 O ATOM 0 H ASP A 22 22.548 15.212 15.792 1.00 15.42 H new ATOM 0 HA ASP A 22 24.337 13.894 17.571 1.00 33.41 H new ATOM 0 HB2 ASP A 22 24.571 15.360 15.267 1.00 35.24 H new ATOM 0 HB3 ASP A 22 25.051 16.557 16.454 1.00 35.24 H new ATOM 326 N TRP A 23 23.005 16.783 18.384 1.00 52.00 N ATOM 327 CA TRP A 23 22.819 17.748 19.455 1.00 62.24 C ATOM 328 C TRP A 23 22.132 17.034 20.620 1.00 21.14 C ATOM 329 O TRP A 23 22.605 17.092 21.754 1.00 3.13 O ATOM 330 CB TRP A 23 22.044 18.971 18.962 1.00 54.00 C ATOM 331 CG TRP A 23 20.525 18.843 19.103 1.00 45.44 C ATOM 332 CD1 TRP A 23 19.608 18.797 18.127 1.00 34.53 C ATOM 333 CD2 TRP A 23 19.781 18.748 20.335 1.00 22.53 C ATOM 334 NE1 TRP A 23 18.331 18.678 18.639 1.00 4.01 N ATOM 335 CE2 TRP A 23 18.440 18.647 20.025 1.00 45.15 C ATOM 336 CE3 TRP A 23 20.226 18.745 21.669 1.00 2.50 C ATOM 337 CZ2 TRP A 23 17.435 18.538 20.993 1.00 62.53 C ATOM 338 CZ3 TRP A 23 19.209 18.635 22.625 1.00 41.32 C ATOM 339 CH2 TRP A 23 17.855 18.534 22.328 1.00 20.42 C ATOM 0 H TRP A 23 22.391 16.914 17.580 1.00 52.00 H new ATOM 0 HA TRP A 23 23.779 18.132 19.800 1.00 62.24 H new ATOM 0 HB2 TRP A 23 22.378 19.848 19.517 1.00 54.00 H new ATOM 0 HB3 TRP A 23 22.288 19.145 17.914 1.00 54.00 H new ATOM 0 HD1 TRP A 23 19.839 18.847 17.073 1.00 34.53 H new ATOM 0 HE1 TRP A 23 17.467 18.623 18.100 1.00 4.01 H new ATOM 0 HE3 TRP A 23 21.270 18.822 21.935 1.00 2.50 H new ATOM 0 HZ2 TRP A 23 16.392 18.461 20.724 1.00 62.53 H new ATOM 0 HZ3 TRP A 23 19.497 18.628 23.666 1.00 41.32 H new ATOM 0 HH2 TRP A 23 17.130 18.453 23.124 1.00 20.42 H new ATOM 350 N VAL A 24 21.027 16.377 20.301 1.00 32.34 N ATOM 351 CA VAL A 24 20.270 15.652 21.308 1.00 13.41 C ATOM 352 C VAL A 24 21.183 14.633 21.992 1.00 44.13 C ATOM 353 O VAL A 24 21.284 14.608 23.217 1.00 3.43 O ATOM 354 CB VAL A 24 19.032 15.015 20.674 1.00 71.21 C ATOM 355 CG1 VAL A 24 19.155 13.490 20.644 1.00 13.13 C ATOM 356 CG2 VAL A 24 17.758 15.448 21.402 1.00 51.52 C ATOM 0 H VAL A 24 20.637 16.331 19.359 1.00 32.34 H new ATOM 0 HA VAL A 24 19.910 16.334 22.079 1.00 13.41 H new ATOM 0 HB VAL A 24 18.965 15.366 19.644 1.00 71.21 H new ATOM 0 HG11 VAL A 24 18.262 13.062 20.189 1.00 13.13 H new ATOM 0 HG12 VAL A 24 20.031 13.207 20.061 1.00 13.13 H new ATOM 0 HG13 VAL A 24 19.260 13.113 21.661 1.00 13.13 H new ATOM 0 HG21 VAL A 24 16.893 14.981 20.931 1.00 51.52 H new ATOM 0 HG22 VAL A 24 17.813 15.140 22.446 1.00 51.52 H new ATOM 0 HG23 VAL A 24 17.659 16.532 21.348 1.00 51.52 H new ATOM 366 N ILE A 25 21.826 13.817 21.169 1.00 32.12 N ATOM 367 CA ILE A 25 22.728 12.798 21.679 1.00 13.11 C ATOM 368 C ILE A 25 23.857 13.469 22.463 1.00 10.24 C ATOM 369 O ILE A 25 24.339 12.923 23.454 1.00 22.13 O ATOM 370 CB ILE A 25 23.218 11.899 20.542 1.00 2.23 C ATOM 371 CG1 ILE A 25 23.385 10.455 21.018 1.00 31.35 C ATOM 372 CG2 ILE A 25 24.504 12.451 19.923 1.00 21.32 C ATOM 373 CD1 ILE A 25 22.063 9.690 20.923 1.00 61.00 C ATOM 0 H ILE A 25 21.740 13.841 20.153 1.00 32.12 H new ATOM 0 HA ILE A 25 22.206 12.139 22.373 1.00 13.11 H new ATOM 0 HB ILE A 25 22.460 11.894 19.759 1.00 2.23 H new ATOM 0 HG12 ILE A 25 24.143 9.955 20.415 1.00 31.35 H new ATOM 0 HG13 ILE A 25 23.741 10.447 22.048 1.00 31.35 H new ATOM 0 HG21 ILE A 25 24.831 11.794 19.117 1.00 21.32 H new ATOM 0 HG22 ILE A 25 24.317 13.448 19.524 1.00 21.32 H new ATOM 0 HG23 ILE A 25 25.281 12.505 20.686 1.00 21.32 H new ATOM 0 HD11 ILE A 25 22.209 8.666 21.267 1.00 61.00 H new ATOM 0 HD12 ILE A 25 21.314 10.179 21.546 1.00 61.00 H new ATOM 0 HD13 ILE A 25 21.722 9.679 19.888 1.00 61.00 H new ATOM 385 N SER A 26 24.246 14.644 21.990 1.00 10.13 N ATOM 386 CA SER A 26 25.310 15.395 22.635 1.00 55.51 C ATOM 387 C SER A 26 24.863 15.845 24.028 1.00 71.24 C ATOM 388 O SER A 26 25.622 15.742 24.990 1.00 12.11 O ATOM 389 CB SER A 26 25.718 16.605 21.792 1.00 13.53 C ATOM 390 OG SER A 26 26.439 17.569 22.556 1.00 74.02 O ATOM 0 H SER A 26 23.844 15.094 21.168 1.00 10.13 H new ATOM 0 HA SER A 26 26.179 14.744 22.732 1.00 55.51 H new ATOM 0 HB2 SER A 26 26.332 16.273 20.955 1.00 13.53 H new ATOM 0 HB3 SER A 26 24.827 17.070 21.370 1.00 13.53 H new ATOM 0 HG SER A 26 26.683 18.325 21.982 1.00 74.02 H new ATOM 396 N ALA A 27 23.633 16.333 24.091 1.00 50.55 N ATOM 397 CA ALA A 27 23.076 16.799 25.349 1.00 21.13 C ATOM 398 C ALA A 27 22.804 15.598 26.257 1.00 23.40 C ATOM 399 O ALA A 27 22.867 15.712 27.480 1.00 3.31 O ATOM 400 CB ALA A 27 21.815 17.621 25.077 1.00 72.01 C ATOM 0 H ALA A 27 23.006 16.416 23.291 1.00 50.55 H new ATOM 0 HA ALA A 27 23.783 17.449 25.864 1.00 21.13 H new ATOM 0 HB1 ALA A 27 21.398 17.970 26.021 1.00 72.01 H new ATOM 0 HB2 ALA A 27 22.067 18.478 24.453 1.00 72.01 H new ATOM 0 HB3 ALA A 27 21.080 17.001 24.563 1.00 72.01 H new ATOM 406 N VAL A 28 22.508 14.473 25.623 1.00 31.41 N ATOM 407 CA VAL A 28 22.226 13.251 26.358 1.00 3.21 C ATOM 408 C VAL A 28 23.469 12.840 27.151 1.00 14.40 C ATOM 409 O VAL A 28 23.389 12.597 28.354 1.00 21.21 O ATOM 410 CB VAL A 28 21.743 12.162 25.398 1.00 13.41 C ATOM 411 CG1 VAL A 28 21.545 10.834 26.131 1.00 73.03 C ATOM 412 CG2 VAL A 28 20.459 12.592 24.684 1.00 23.52 C ATOM 0 H VAL A 28 22.457 14.382 24.608 1.00 31.41 H new ATOM 0 HA VAL A 28 21.421 13.414 27.075 1.00 3.21 H new ATOM 0 HB VAL A 28 22.514 12.015 24.642 1.00 13.41 H new ATOM 0 HG11 VAL A 28 21.201 10.077 25.426 1.00 73.03 H new ATOM 0 HG12 VAL A 28 22.490 10.517 26.572 1.00 73.03 H new ATOM 0 HG13 VAL A 28 20.802 10.960 26.918 1.00 73.03 H new ATOM 0 HG21 VAL A 28 20.136 11.801 24.007 1.00 23.52 H new ATOM 0 HG22 VAL A 28 19.678 12.780 25.421 1.00 23.52 H new ATOM 0 HG23 VAL A 28 20.647 13.502 24.114 1.00 23.52 H new