USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 225 CYS SG : rot 180:sc= 0 USER MOD Single : A 235 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ILE A 224 2.622 -1.331 -0.082 1.00 0.40 N ATOM 295 CA ILE A 224 3.533 -2.198 -0.816 1.00 0.42 C ATOM 296 C ILE A 224 4.483 -1.364 -1.664 1.00 0.39 C ATOM 297 O ILE A 224 5.627 -1.745 -1.897 1.00 0.39 O ATOM 298 CB ILE A 224 2.778 -3.203 -1.713 1.00 0.45 C ATOM 299 CG1 ILE A 224 1.832 -2.480 -2.672 1.00 0.46 C ATOM 300 CG2 ILE A 224 2.008 -4.198 -0.857 1.00 0.51 C ATOM 301 CD1 ILE A 224 2.452 -2.168 -4.019 1.00 0.46 C ATOM 0 HA ILE A 224 4.101 -2.769 -0.082 1.00 0.42 H new ATOM 0 HB ILE A 224 3.512 -3.745 -2.309 1.00 0.45 H new ATOM 0 HG12 ILE A 224 0.944 -3.094 -2.824 1.00 0.46 H new ATOM 0 HG13 ILE A 224 1.501 -1.550 -2.210 1.00 0.46 H new ATOM 0 HG21 ILE A 224 1.480 -4.901 -1.502 1.00 0.51 H new ATOM 0 HG22 ILE A 224 2.703 -4.743 -0.218 1.00 0.51 H new ATOM 0 HG23 ILE A 224 1.288 -3.664 -0.237 1.00 0.51 H new ATOM 0 HD11 ILE A 224 1.722 -1.655 -4.646 1.00 0.46 H new ATOM 0 HD12 ILE A 224 3.323 -1.528 -3.879 1.00 0.46 H new ATOM 0 HD13 ILE A 224 2.757 -3.096 -4.503 1.00 0.46 H new ATOM 313 N CYS A 225 3.986 -0.221 -2.127 1.00 0.38 N ATOM 314 CA CYS A 225 4.787 0.694 -2.928 1.00 0.36 C ATOM 315 C CYS A 225 5.912 1.286 -2.087 1.00 0.34 C ATOM 316 O CYS A 225 7.010 1.537 -2.582 1.00 0.34 O ATOM 317 CB CYS A 225 3.906 1.811 -3.495 1.00 0.36 C ATOM 318 SG CYS A 225 2.981 1.342 -4.976 1.00 1.36 S ATOM 0 H CYS A 225 3.030 0.093 -1.960 1.00 0.38 H new ATOM 0 HA CYS A 225 5.226 0.139 -3.757 1.00 0.36 H new ATOM 0 HB2 CYS A 225 3.202 2.130 -2.726 1.00 0.36 H new ATOM 0 HB3 CYS A 225 4.534 2.671 -3.729 1.00 0.36 H new ATOM 0 HG CYS A 225 2.265 2.350 -5.378 1.00 1.36 H new ATOM 324 N LEU A 226 5.622 1.502 -0.806 1.00 0.35 N ATOM 325 CA LEU A 226 6.593 2.070 0.124 1.00 0.35 C ATOM 326 C LEU A 226 7.731 1.094 0.420 1.00 0.31 C ATOM 327 O LEU A 226 8.905 1.439 0.279 1.00 0.29 O ATOM 328 CB LEU A 226 5.899 2.467 1.431 1.00 0.40 C ATOM 329 CG LEU A 226 5.528 3.947 1.549 1.00 0.46 C ATOM 330 CD1 LEU A 226 4.519 4.340 0.480 1.00 0.44 C ATOM 331 CD2 LEU A 226 4.979 4.247 2.936 1.00 0.51 C ATOM 0 H LEU A 226 4.716 1.290 -0.387 1.00 0.35 H new ATOM 0 HA LEU A 226 7.023 2.954 -0.347 1.00 0.35 H new ATOM 0 HB2 LEU A 226 4.992 1.872 1.537 1.00 0.40 H new ATOM 0 HB3 LEU A 226 6.551 2.205 2.264 1.00 0.40 H new ATOM 0 HG LEU A 226 6.431 4.538 1.397 1.00 0.46 H new ATOM 0 HD11 LEU A 226 4.271 5.396 0.585 1.00 0.44 H new ATOM 0 HD12 LEU A 226 4.947 4.164 -0.507 1.00 0.44 H new ATOM 0 HD13 LEU A 226 3.615 3.742 0.595 1.00 0.44 H new ATOM 0 HD21 LEU A 226 4.720 5.304 3.004 1.00 0.51 H new ATOM 0 HD22 LEU A 226 4.089 3.643 3.114 1.00 0.51 H new ATOM 0 HD23 LEU A 226 5.734 4.010 3.685 1.00 0.51 H new ATOM 343 N ILE A 227 7.382 -0.122 0.832 1.00 0.33 N ATOM 344 CA ILE A 227 8.379 -1.136 1.164 1.00 0.31 C ATOM 345 C ILE A 227 9.352 -1.385 0.014 1.00 0.25 C ATOM 346 O ILE A 227 10.535 -1.629 0.245 1.00 0.22 O ATOM 347 CB ILE A 227 7.733 -2.472 1.576 1.00 0.38 C ATOM 348 CG1 ILE A 227 6.912 -3.060 0.426 1.00 0.38 C ATOM 349 CG2 ILE A 227 6.864 -2.276 2.808 1.00 0.45 C ATOM 350 CD1 ILE A 227 6.772 -4.565 0.497 1.00 0.46 C ATOM 0 H ILE A 227 6.416 -0.429 0.944 1.00 0.33 H new ATOM 0 HA ILE A 227 8.933 -0.736 2.013 1.00 0.31 H new ATOM 0 HB ILE A 227 8.528 -3.178 1.817 1.00 0.38 H new ATOM 0 HG12 ILE A 227 5.919 -2.609 0.430 1.00 0.38 H new ATOM 0 HG13 ILE A 227 7.381 -2.790 -0.520 1.00 0.38 H new ATOM 0 HG21 ILE A 227 6.413 -3.227 3.090 1.00 0.45 H new ATOM 0 HG22 ILE A 227 7.477 -1.907 3.631 1.00 0.45 H new ATOM 0 HG23 ILE A 227 6.079 -1.553 2.588 1.00 0.45 H new ATOM 0 HD11 ILE A 227 6.179 -4.916 -0.348 1.00 0.46 H new ATOM 0 HD12 ILE A 227 7.760 -5.024 0.462 1.00 0.46 H new ATOM 0 HD13 ILE A 227 6.276 -4.841 1.428 1.00 0.46 H new ATOM 362 N ILE A 228 8.856 -1.328 -1.219 1.00 0.24 N ATOM 363 CA ILE A 228 9.697 -1.561 -2.389 1.00 0.21 C ATOM 364 C ILE A 228 10.793 -0.510 -2.473 1.00 0.17 C ATOM 365 O ILE A 228 11.928 -0.803 -2.851 1.00 0.17 O ATOM 366 CB ILE A 228 8.870 -1.547 -3.692 1.00 0.26 C ATOM 367 CG1 ILE A 228 7.874 -2.707 -3.698 1.00 0.29 C ATOM 368 CG2 ILE A 228 9.784 -1.621 -4.908 1.00 0.27 C ATOM 369 CD1 ILE A 228 6.782 -2.562 -4.736 1.00 0.36 C ATOM 0 H ILE A 228 7.880 -1.123 -1.433 1.00 0.24 H new ATOM 0 HA ILE A 228 10.146 -2.548 -2.277 1.00 0.21 H new ATOM 0 HB ILE A 228 8.314 -0.611 -3.740 1.00 0.26 H new ATOM 0 HG12 ILE A 228 8.413 -3.637 -3.877 1.00 0.29 H new ATOM 0 HG13 ILE A 228 7.418 -2.788 -2.711 1.00 0.29 H new ATOM 0 HG21 ILE A 228 9.182 -1.610 -5.817 1.00 0.27 H new ATOM 0 HG22 ILE A 228 10.458 -0.765 -4.909 1.00 0.27 H new ATOM 0 HG23 ILE A 228 10.367 -2.541 -4.870 1.00 0.27 H new ATOM 0 HD11 ILE A 228 6.113 -3.421 -4.682 1.00 0.36 H new ATOM 0 HD12 ILE A 228 6.217 -1.649 -4.545 1.00 0.36 H new ATOM 0 HD13 ILE A 228 7.228 -2.511 -5.729 1.00 0.36 H new ATOM 381 N VAL A 229 10.436 0.715 -2.116 1.00 0.17 N ATOM 382 CA VAL A 229 11.374 1.826 -2.133 1.00 0.18 C ATOM 383 C VAL A 229 12.566 1.551 -1.222 1.00 0.14 C ATOM 384 O VAL A 229 13.719 1.700 -1.627 1.00 0.17 O ATOM 385 CB VAL A 229 10.678 3.126 -1.689 1.00 0.24 C ATOM 386 CG1 VAL A 229 11.687 4.250 -1.503 1.00 0.27 C ATOM 387 CG2 VAL A 229 9.607 3.521 -2.693 1.00 0.30 C ATOM 0 H VAL A 229 9.496 0.965 -1.809 1.00 0.17 H new ATOM 0 HA VAL A 229 11.734 1.940 -3.156 1.00 0.18 H new ATOM 0 HB VAL A 229 10.200 2.946 -0.726 1.00 0.24 H new ATOM 0 HG11 VAL A 229 11.169 5.156 -1.189 1.00 0.27 H new ATOM 0 HG12 VAL A 229 12.413 3.965 -0.741 1.00 0.27 H new ATOM 0 HG13 VAL A 229 12.203 4.435 -2.445 1.00 0.27 H new ATOM 0 HG21 VAL A 229 9.124 4.442 -2.366 1.00 0.30 H new ATOM 0 HG22 VAL A 229 10.064 3.678 -3.670 1.00 0.30 H new ATOM 0 HG23 VAL A 229 8.864 2.727 -2.764 1.00 0.30 H new ATOM 397 N TRP A 230 12.278 1.151 0.012 1.00 0.14 N ATOM 398 CA TRP A 230 13.320 0.855 0.988 1.00 0.16 C ATOM 399 C TRP A 230 14.040 -0.440 0.638 1.00 0.12 C ATOM 400 O TRP A 230 15.246 -0.566 0.831 1.00 0.17 O ATOM 401 CB TRP A 230 12.720 0.756 2.391 1.00 0.24 C ATOM 402 CG TRP A 230 12.519 2.090 3.042 1.00 0.32 C ATOM 403 CD1 TRP A 230 13.488 2.910 3.542 1.00 0.35 C ATOM 404 CD2 TRP A 230 11.272 2.759 3.265 1.00 0.40 C ATOM 405 NE1 TRP A 230 12.922 4.049 4.062 1.00 0.43 N ATOM 406 CE2 TRP A 230 11.562 3.979 3.904 1.00 0.46 C ATOM 407 CE3 TRP A 230 9.939 2.444 2.987 1.00 0.44 C ATOM 408 CZ2 TRP A 230 10.568 4.884 4.269 1.00 0.56 C ATOM 409 CZ3 TRP A 230 8.953 3.344 3.349 1.00 0.54 C ATOM 410 CH2 TRP A 230 9.272 4.552 3.984 1.00 0.59 C ATOM 0 H TRP A 230 11.328 1.024 0.361 1.00 0.14 H new ATOM 0 HA TRP A 230 14.045 1.669 0.967 1.00 0.16 H new ATOM 0 HB2 TRP A 230 11.762 0.239 2.334 1.00 0.24 H new ATOM 0 HB3 TRP A 230 13.374 0.148 3.017 1.00 0.24 H new ATOM 0 HD1 TRP A 230 14.546 2.695 3.531 1.00 0.35 H new ATOM 0 HE1 TRP A 230 13.430 4.820 4.495 1.00 0.43 H new ATOM 0 HE3 TRP A 230 9.684 1.515 2.499 1.00 0.44 H new ATOM 0 HZ2 TRP A 230 10.812 5.815 4.760 1.00 0.56 H new ATOM 0 HZ3 TRP A 230 7.919 3.112 3.139 1.00 0.54 H new ATOM 0 HH2 TRP A 230 8.479 5.234 4.254 1.00 0.59 H new ATOM 421 N ALA A 231 13.282 -1.396 0.121 1.00 0.11 N ATOM 422 CA ALA A 231 13.824 -2.695 -0.260 1.00 0.16 C ATOM 423 C ALA A 231 14.813 -2.574 -1.413 1.00 0.20 C ATOM 424 O ALA A 231 15.462 -3.548 -1.789 1.00 0.29 O ATOM 425 CB ALA A 231 12.688 -3.631 -0.632 1.00 0.20 C ATOM 0 H ALA A 231 12.281 -1.296 -0.046 1.00 0.11 H new ATOM 0 HA ALA A 231 14.367 -3.103 0.593 1.00 0.16 H new ATOM 0 HB1 ALA A 231 13.095 -4.601 -0.917 1.00 0.20 H new ATOM 0 HB2 ALA A 231 12.022 -3.753 0.222 1.00 0.20 H new ATOM 0 HB3 ALA A 231 12.130 -3.212 -1.469 1.00 0.20 H new ATOM 431 N VAL A 232 14.914 -1.376 -1.972 1.00 0.21 N ATOM 432 CA VAL A 232 15.831 -1.116 -3.075 1.00 0.33 C ATOM 433 C VAL A 232 16.865 -0.074 -2.658 1.00 0.39 C ATOM 434 O VAL A 232 17.783 0.267 -3.405 1.00 0.50 O ATOM 435 CB VAL A 232 15.071 -0.657 -4.335 1.00 0.37 C ATOM 436 CG1 VAL A 232 16.032 -0.196 -5.420 1.00 0.51 C ATOM 437 CG2 VAL A 232 14.191 -1.784 -4.841 1.00 0.37 C ATOM 0 H VAL A 232 14.370 -0.565 -1.679 1.00 0.21 H new ATOM 0 HA VAL A 232 16.346 -2.045 -3.321 1.00 0.33 H new ATOM 0 HB VAL A 232 14.443 0.194 -4.070 1.00 0.37 H new ATOM 0 HG11 VAL A 232 15.466 0.122 -6.296 1.00 0.51 H new ATOM 0 HG12 VAL A 232 16.626 0.639 -5.049 1.00 0.51 H new ATOM 0 HG13 VAL A 232 16.693 -1.018 -5.694 1.00 0.51 H new ATOM 0 HG21 VAL A 232 13.655 -1.456 -5.732 1.00 0.37 H new ATOM 0 HG22 VAL A 232 14.810 -2.647 -5.087 1.00 0.37 H new ATOM 0 HG23 VAL A 232 13.474 -2.061 -4.068 1.00 0.37 H new ATOM 447 N ALA A 233 16.729 0.391 -1.427 1.00 0.33 N ATOM 448 CA ALA A 233 17.646 1.366 -0.869 1.00 0.41 C ATOM 449 C ALA A 233 18.333 0.738 0.332 1.00 0.44 C ATOM 450 O ALA A 233 19.208 1.329 0.962 1.00 0.52 O ATOM 451 CB ALA A 233 16.907 2.636 -0.472 1.00 0.37 C ATOM 0 H ALA A 233 15.984 0.104 -0.792 1.00 0.33 H new ATOM 0 HA ALA A 233 18.390 1.647 -1.614 1.00 0.41 H new ATOM 0 HB1 ALA A 233 17.614 3.353 -0.056 1.00 0.37 H new ATOM 0 HB2 ALA A 233 16.427 3.067 -1.350 1.00 0.37 H new ATOM 0 HB3 ALA A 233 16.150 2.398 0.275 1.00 0.37 H new ATOM 457 N LEU A 234 17.896 -0.480 0.627 1.00 0.39 N ATOM 458 CA LEU A 234 18.430 -1.286 1.711 1.00 0.46 C ATOM 459 C LEU A 234 18.987 -2.574 1.119 1.00 0.53 C ATOM 460 O LEU A 234 19.353 -3.504 1.838 1.00 0.60 O ATOM 461 CB LEU A 234 17.327 -1.629 2.718 1.00 0.42 C ATOM 462 CG LEU A 234 17.019 -0.572 3.783 1.00 0.43 C ATOM 463 CD1 LEU A 234 16.826 0.800 3.160 1.00 0.39 C ATOM 464 CD2 LEU A 234 15.777 -0.977 4.561 1.00 0.45 C ATOM 0 H LEU A 234 17.148 -0.941 0.109 1.00 0.39 H new ATOM 0 HA LEU A 234 19.211 -0.729 2.228 1.00 0.46 H new ATOM 0 HB2 LEU A 234 16.411 -1.832 2.164 1.00 0.42 H new ATOM 0 HB3 LEU A 234 17.604 -2.553 3.225 1.00 0.42 H new ATOM 0 HG LEU A 234 17.869 -0.511 4.462 1.00 0.43 H new ATOM 0 HD11 LEU A 234 16.609 1.527 3.942 1.00 0.39 H new ATOM 0 HD12 LEU A 234 17.735 1.092 2.635 1.00 0.39 H new ATOM 0 HD13 LEU A 234 15.995 0.766 2.455 1.00 0.39 H new ATOM 0 HD21 LEU A 234 15.560 -0.223 5.318 1.00 0.45 H new ATOM 0 HD22 LEU A 234 14.931 -1.060 3.879 1.00 0.45 H new ATOM 0 HD23 LEU A 234 15.948 -1.939 5.045 1.00 0.45 H new ATOM 476 N LYS A 235 19.044 -2.603 -0.210 1.00 0.53 N ATOM 477 CA LYS A 235 19.510 -3.765 -0.945 1.00 0.61 C ATOM 478 C LYS A 235 20.800 -3.469 -1.709 1.00 0.74 C ATOM 479 O LYS A 235 20.927 -3.807 -2.886 1.00 0.82 O ATOM 480 CB LYS A 235 18.416 -4.212 -1.915 1.00 0.54 C ATOM 481 CG LYS A 235 17.833 -5.582 -1.612 1.00 0.55 C ATOM 482 CD LYS A 235 17.436 -5.715 -0.156 1.00 0.53 C ATOM 483 CE LYS A 235 16.013 -6.210 -0.016 1.00 0.49 C ATOM 484 NZ LYS A 235 15.699 -6.626 1.379 1.00 0.56 N1+ ATOM 0 H LYS A 235 18.768 -1.820 -0.803 1.00 0.53 H new ATOM 0 HA LYS A 235 19.728 -4.561 -0.233 1.00 0.61 H new ATOM 0 HB2 LYS A 235 17.612 -3.477 -1.901 1.00 0.54 H new ATOM 0 HB3 LYS A 235 18.824 -4.219 -2.926 1.00 0.54 H new ATOM 0 HG2 LYS A 235 16.961 -5.754 -2.244 1.00 0.55 H new ATOM 0 HG3 LYS A 235 18.564 -6.351 -1.861 1.00 0.55 H new ATOM 0 HD2 LYS A 235 18.114 -6.405 0.346 1.00 0.53 H new ATOM 0 HD3 LYS A 235 17.538 -4.750 0.340 1.00 0.53 H new ATOM 0 HE2 LYS A 235 15.324 -5.423 -0.323 1.00 0.49 H new ATOM 0 HE3 LYS A 235 15.855 -7.052 -0.689 1.00 0.49 H new ATOM 0 HZ1 LYS A 235 14.715 -6.958 1.429 1.00 0.56 H new ATOM 0 HZ2 LYS A 235 16.339 -7.395 1.664 1.00 0.56 H new ATOM 0 HZ3 LYS A 235 15.824 -5.816 2.019 1.00 0.56 H new