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 -23:sc= 0.0011 USER MOD Single : A 235 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 294 N ILE A 224 2.715 -1.306 -0.659 1.00 0.40 N ATOM 295 CA ILE A 224 3.677 -2.143 -1.365 1.00 0.42 C ATOM 296 C ILE A 224 4.673 -1.279 -2.130 1.00 0.39 C ATOM 297 O ILE A 224 5.836 -1.645 -2.288 1.00 0.39 O ATOM 298 CB ILE A 224 2.984 -3.127 -2.332 1.00 0.45 C ATOM 299 CG1 ILE A 224 2.040 -2.385 -3.279 1.00 0.46 C ATOM 300 CG2 ILE A 224 2.229 -4.190 -1.550 1.00 0.51 C ATOM 301 CD1 ILE A 224 2.680 -1.994 -4.594 1.00 0.46 C ATOM 0 HA ILE A 224 4.208 -2.730 -0.615 1.00 0.42 H new ATOM 0 HB ILE A 224 3.751 -3.615 -2.933 1.00 0.45 H new ATOM 0 HG12 ILE A 224 1.173 -3.014 -3.480 1.00 0.46 H new ATOM 0 HG13 ILE A 224 1.674 -1.487 -2.782 1.00 0.46 H new ATOM 0 HG21 ILE A 224 1.745 -4.877 -2.244 1.00 0.51 H new ATOM 0 HG22 ILE A 224 2.926 -4.742 -0.920 1.00 0.51 H new ATOM 0 HG23 ILE A 224 1.474 -3.714 -0.925 1.00 0.51 H new ATOM 0 HD11 ILE A 224 1.950 -1.472 -5.213 1.00 0.46 H new ATOM 0 HD12 ILE A 224 3.530 -1.338 -4.404 1.00 0.46 H new ATOM 0 HD13 ILE A 224 3.021 -2.890 -5.113 1.00 0.46 H new ATOM 313 N CYS A 225 4.205 -0.129 -2.605 1.00 0.38 N ATOM 314 CA CYS A 225 5.059 0.799 -3.334 1.00 0.36 C ATOM 315 C CYS A 225 6.116 1.385 -2.406 1.00 0.34 C ATOM 316 O CYS A 225 7.251 1.631 -2.814 1.00 0.34 O ATOM 317 CB CYS A 225 4.224 1.925 -3.945 1.00 0.36 C ATOM 318 SG CYS A 225 5.185 3.120 -4.902 1.00 1.36 S ATOM 0 H CYS A 225 3.239 0.181 -2.498 1.00 0.38 H new ATOM 0 HA CYS A 225 5.555 0.252 -4.136 1.00 0.36 H new ATOM 0 HB2 CYS A 225 3.461 1.488 -4.590 1.00 0.36 H new ATOM 0 HB3 CYS A 225 3.702 2.451 -3.145 1.00 0.36 H new ATOM 0 HG CYS A 225 6.423 3.098 -4.506 1.00 1.36 H new ATOM 324 N LEU A 226 5.727 1.604 -1.153 1.00 0.35 N ATOM 325 CA LEU A 226 6.624 2.170 -0.151 1.00 0.35 C ATOM 326 C LEU A 226 7.703 1.175 0.271 1.00 0.31 C ATOM 327 O LEU A 226 8.886 1.512 0.300 1.00 0.29 O ATOM 328 CB LEU A 226 5.824 2.625 1.073 1.00 0.40 C ATOM 329 CG LEU A 226 5.408 4.099 1.069 1.00 0.46 C ATOM 330 CD1 LEU A 226 4.464 4.391 -0.088 1.00 0.44 C ATOM 331 CD2 LEU A 226 4.760 4.473 2.392 1.00 0.51 C ATOM 0 H LEU A 226 4.790 1.396 -0.806 1.00 0.35 H new ATOM 0 HA LEU A 226 7.122 3.029 -0.601 1.00 0.35 H new ATOM 0 HB2 LEU A 226 4.927 2.011 1.149 1.00 0.40 H new ATOM 0 HB3 LEU A 226 6.418 2.434 1.967 1.00 0.40 H new ATOM 0 HG LEU A 226 6.304 4.705 0.939 1.00 0.46 H new ATOM 0 HD11 LEU A 226 4.182 5.444 -0.071 1.00 0.44 H new ATOM 0 HD12 LEU A 226 4.963 4.164 -1.030 1.00 0.44 H new ATOM 0 HD13 LEU A 226 3.570 3.774 0.007 1.00 0.44 H new ATOM 0 HD21 LEU A 226 4.471 5.524 2.371 1.00 0.51 H new ATOM 0 HD22 LEU A 226 3.875 3.856 2.551 1.00 0.51 H new ATOM 0 HD23 LEU A 226 5.468 4.308 3.204 1.00 0.51 H new ATOM 343 N ILE A 227 7.293 -0.047 0.598 1.00 0.33 N ATOM 344 CA ILE A 227 8.235 -1.076 1.027 1.00 0.31 C ATOM 345 C ILE A 227 9.311 -1.325 -0.025 1.00 0.25 C ATOM 346 O ILE A 227 10.460 -1.594 0.313 1.00 0.22 O ATOM 347 CB ILE A 227 7.536 -2.410 1.364 1.00 0.38 C ATOM 348 CG1 ILE A 227 6.884 -3.013 0.120 1.00 0.38 C ATOM 349 CG2 ILE A 227 6.505 -2.201 2.461 1.00 0.45 C ATOM 350 CD1 ILE A 227 6.696 -4.512 0.207 1.00 0.46 C ATOM 0 H ILE A 227 6.319 -0.348 0.574 1.00 0.33 H new ATOM 0 HA ILE A 227 8.701 -0.693 1.935 1.00 0.31 H new ATOM 0 HB ILE A 227 8.289 -3.112 1.723 1.00 0.38 H new ATOM 0 HG12 ILE A 227 5.914 -2.541 -0.038 1.00 0.38 H new ATOM 0 HG13 ILE A 227 7.497 -2.781 -0.751 1.00 0.38 H new ATOM 0 HG21 ILE A 227 6.019 -3.150 2.689 1.00 0.45 H new ATOM 0 HG22 ILE A 227 6.998 -1.821 3.356 1.00 0.45 H new ATOM 0 HG23 ILE A 227 5.758 -1.482 2.126 1.00 0.45 H new ATOM 0 HD11 ILE A 227 6.228 -4.874 -0.709 1.00 0.46 H new ATOM 0 HD12 ILE A 227 7.666 -4.994 0.334 1.00 0.46 H new ATOM 0 HD13 ILE A 227 6.058 -4.750 1.058 1.00 0.46 H new ATOM 362 N ILE A 228 8.932 -1.248 -1.296 1.00 0.24 N ATOM 363 CA ILE A 228 9.875 -1.472 -2.387 1.00 0.21 C ATOM 364 C ILE A 228 10.969 -0.415 -2.360 1.00 0.17 C ATOM 365 O ILE A 228 12.134 -0.698 -2.635 1.00 0.17 O ATOM 366 CB ILE A 228 9.167 -1.452 -3.758 1.00 0.26 C ATOM 367 CG1 ILE A 228 8.195 -2.628 -3.866 1.00 0.29 C ATOM 368 CG2 ILE A 228 10.187 -1.496 -4.889 1.00 0.27 C ATOM 369 CD1 ILE A 228 7.194 -2.487 -4.994 1.00 0.36 C ATOM 0 H ILE A 228 7.981 -1.033 -1.596 1.00 0.24 H new ATOM 0 HA ILE A 228 10.317 -2.458 -2.246 1.00 0.21 H new ATOM 0 HB ILE A 228 8.603 -0.523 -3.845 1.00 0.26 H new ATOM 0 HG12 ILE A 228 8.764 -3.547 -4.009 1.00 0.29 H new ATOM 0 HG13 ILE A 228 7.656 -2.731 -2.924 1.00 0.29 H new ATOM 0 HG21 ILE A 228 9.668 -1.481 -5.848 1.00 0.27 H new ATOM 0 HG22 ILE A 228 10.845 -0.630 -4.819 1.00 0.27 H new ATOM 0 HG23 ILE A 228 10.778 -2.408 -4.811 1.00 0.27 H new ATOM 0 HD11 ILE A 228 6.538 -3.357 -5.009 1.00 0.36 H new ATOM 0 HD12 ILE A 228 6.599 -1.587 -4.842 1.00 0.36 H new ATOM 0 HD13 ILE A 228 7.724 -2.415 -5.944 1.00 0.36 H new ATOM 381 N VAL A 229 10.576 0.805 -2.024 1.00 0.17 N ATOM 382 CA VAL A 229 11.506 1.918 -1.945 1.00 0.18 C ATOM 383 C VAL A 229 12.589 1.652 -0.900 1.00 0.14 C ATOM 384 O VAL A 229 13.778 1.833 -1.165 1.00 0.17 O ATOM 385 CB VAL A 229 10.764 3.222 -1.597 1.00 0.24 C ATOM 386 CG1 VAL A 229 11.747 4.357 -1.342 1.00 0.27 C ATOM 387 CG2 VAL A 229 9.791 3.591 -2.708 1.00 0.30 C ATOM 0 H VAL A 229 9.611 1.049 -1.800 1.00 0.17 H new ATOM 0 HA VAL A 229 11.978 2.025 -2.922 1.00 0.18 H new ATOM 0 HB VAL A 229 10.197 3.058 -0.681 1.00 0.24 H new ATOM 0 HG11 VAL A 229 11.198 5.266 -1.098 1.00 0.27 H new ATOM 0 HG12 VAL A 229 12.399 4.093 -0.510 1.00 0.27 H new ATOM 0 HG13 VAL A 229 12.349 4.525 -2.235 1.00 0.27 H new ATOM 0 HG21 VAL A 229 9.274 4.515 -2.447 1.00 0.30 H new ATOM 0 HG22 VAL A 229 10.339 3.732 -3.640 1.00 0.30 H new ATOM 0 HG23 VAL A 229 9.062 2.791 -2.834 1.00 0.30 H new ATOM 397 N TRP A 230 12.169 1.220 0.287 1.00 0.14 N ATOM 398 CA TRP A 230 13.102 0.927 1.371 1.00 0.16 C ATOM 399 C TRP A 230 13.879 -0.349 1.087 1.00 0.12 C ATOM 400 O TRP A 230 15.077 -0.429 1.337 1.00 0.17 O ATOM 401 CB TRP A 230 12.358 0.790 2.700 1.00 0.24 C ATOM 402 CG TRP A 230 12.019 2.103 3.333 1.00 0.32 C ATOM 403 CD1 TRP A 230 12.898 3.043 3.788 1.00 0.35 C ATOM 404 CD2 TRP A 230 10.709 2.618 3.588 1.00 0.40 C ATOM 405 NE1 TRP A 230 12.213 4.115 4.309 1.00 0.43 N ATOM 406 CE2 TRP A 230 10.868 3.877 4.198 1.00 0.46 C ATOM 407 CE3 TRP A 230 9.418 2.138 3.358 1.00 0.44 C ATOM 408 CZ2 TRP A 230 9.783 4.660 4.581 1.00 0.56 C ATOM 409 CZ3 TRP A 230 8.341 2.917 3.740 1.00 0.54 C ATOM 410 CH2 TRP A 230 8.529 4.166 4.344 1.00 0.59 C ATOM 0 H TRP A 230 11.189 1.065 0.522 1.00 0.14 H new ATOM 0 HA TRP A 230 13.804 1.758 1.440 1.00 0.16 H new ATOM 0 HB2 TRP A 230 11.439 0.227 2.536 1.00 0.24 H new ATOM 0 HB3 TRP A 230 12.969 0.210 3.391 1.00 0.24 H new ATOM 0 HD1 TRP A 230 13.974 2.957 3.745 1.00 0.35 H new ATOM 0 HE1 TRP A 230 12.637 4.951 4.712 1.00 0.43 H new ATOM 0 HE3 TRP A 230 9.264 1.177 2.891 1.00 0.44 H new ATOM 0 HZ2 TRP A 230 9.926 5.623 5.049 1.00 0.56 H new ATOM 0 HZ3 TRP A 230 7.338 2.556 3.569 1.00 0.54 H new ATOM 0 HH2 TRP A 230 7.667 4.751 4.629 1.00 0.59 H new ATOM 421 N ALA A 231 13.178 -1.343 0.562 1.00 0.11 N ATOM 422 CA ALA A 231 13.777 -2.631 0.246 1.00 0.16 C ATOM 423 C ALA A 231 14.837 -2.504 -0.842 1.00 0.20 C ATOM 424 O ALA A 231 15.543 -3.466 -1.146 1.00 0.29 O ATOM 425 CB ALA A 231 12.693 -3.604 -0.184 1.00 0.20 C ATOM 0 H ALA A 231 12.184 -1.280 0.344 1.00 0.11 H new ATOM 0 HA ALA A 231 14.271 -3.008 1.142 1.00 0.16 H new ATOM 0 HB1 ALA A 231 13.143 -4.568 -0.420 1.00 0.20 H new ATOM 0 HB2 ALA A 231 11.973 -3.728 0.625 1.00 0.20 H new ATOM 0 HB3 ALA A 231 12.184 -3.215 -1.066 1.00 0.20 H new ATOM 431 N VAL A 232 14.936 -1.320 -1.430 1.00 0.21 N ATOM 432 CA VAL A 232 15.918 -1.062 -2.474 1.00 0.33 C ATOM 433 C VAL A 232 16.887 0.031 -2.026 1.00 0.39 C ATOM 434 O VAL A 232 17.841 0.378 -2.724 1.00 0.50 O ATOM 435 CB VAL A 232 15.232 -0.676 -3.800 1.00 0.37 C ATOM 436 CG1 VAL A 232 16.247 -0.208 -4.832 1.00 0.51 C ATOM 437 CG2 VAL A 232 14.437 -1.859 -4.328 1.00 0.37 C ATOM 0 H VAL A 232 14.346 -0.520 -1.201 1.00 0.21 H new ATOM 0 HA VAL A 232 16.482 -1.978 -2.649 1.00 0.33 H new ATOM 0 HB VAL A 232 14.553 0.155 -3.609 1.00 0.37 H new ATOM 0 HG11 VAL A 232 15.732 0.057 -5.755 1.00 0.51 H new ATOM 0 HG12 VAL A 232 16.778 0.664 -4.450 1.00 0.51 H new ATOM 0 HG13 VAL A 232 16.959 -1.009 -5.031 1.00 0.51 H new ATOM 0 HG21 VAL A 232 13.953 -1.583 -5.265 1.00 0.37 H new ATOM 0 HG22 VAL A 232 15.108 -2.701 -4.500 1.00 0.37 H new ATOM 0 HG23 VAL A 232 13.679 -2.143 -3.598 1.00 0.37 H new ATOM 447 N ALA A 233 16.656 0.533 -0.826 1.00 0.33 N ATOM 448 CA ALA A 233 17.503 1.560 -0.245 1.00 0.41 C ATOM 449 C ALA A 233 18.124 0.999 1.023 1.00 0.44 C ATOM 450 O ALA A 233 18.947 1.635 1.683 1.00 0.52 O ATOM 451 CB ALA A 233 16.701 2.817 0.051 1.00 0.37 C ATOM 0 H ALA A 233 15.881 0.243 -0.230 1.00 0.33 H new ATOM 0 HA ALA A 233 18.288 1.839 -0.948 1.00 0.41 H new ATOM 0 HB1 ALA A 233 17.356 3.572 0.486 1.00 0.37 H new ATOM 0 HB2 ALA A 233 16.269 3.199 -0.874 1.00 0.37 H new ATOM 0 HB3 ALA A 233 15.902 2.582 0.754 1.00 0.37 H new ATOM 457 N LEU A 234 17.697 -0.219 1.338 1.00 0.39 N ATOM 458 CA LEU A 234 18.171 -0.966 2.489 1.00 0.46 C ATOM 459 C LEU A 234 18.804 -2.256 1.988 1.00 0.53 C ATOM 460 O LEU A 234 19.140 -3.152 2.763 1.00 0.60 O ATOM 461 CB LEU A 234 17.005 -1.305 3.426 1.00 0.42 C ATOM 462 CG LEU A 234 16.580 -0.216 4.415 1.00 0.43 C ATOM 463 CD1 LEU A 234 16.391 1.122 3.717 1.00 0.39 C ATOM 464 CD2 LEU A 234 15.297 -0.632 5.114 1.00 0.45 C ATOM 0 H LEU A 234 16.999 -0.721 0.788 1.00 0.39 H new ATOM 0 HA LEU A 234 18.896 -0.367 3.041 1.00 0.46 H new ATOM 0 HB2 LEU A 234 16.141 -1.565 2.814 1.00 0.42 H new ATOM 0 HB3 LEU A 234 17.273 -2.196 3.995 1.00 0.42 H new ATOM 0 HG LEU A 234 17.372 -0.095 5.154 1.00 0.43 H new ATOM 0 HD11 LEU A 234 16.089 1.874 4.447 1.00 0.39 H new ATOM 0 HD12 LEU A 234 17.328 1.425 3.251 1.00 0.39 H new ATOM 0 HD13 LEU A 234 15.619 1.028 2.953 1.00 0.39 H new ATOM 0 HD21 LEU A 234 14.997 0.145 5.817 1.00 0.45 H new ATOM 0 HD22 LEU A 234 14.510 -0.775 4.374 1.00 0.45 H new ATOM 0 HD23 LEU A 234 15.462 -1.565 5.653 1.00 0.45 H new ATOM 476 N LYS A 235 18.956 -2.330 0.668 1.00 0.53 N ATOM 477 CA LYS A 235 19.514 -3.496 0.010 1.00 0.61 C ATOM 478 C LYS A 235 20.841 -3.165 -0.667 1.00 0.74 C ATOM 479 O LYS A 235 21.532 -4.052 -1.167 1.00 0.82 O ATOM 480 CB LYS A 235 18.516 -4.020 -1.020 1.00 0.54 C ATOM 481 CG LYS A 235 17.956 -5.398 -0.709 1.00 0.55 C ATOM 482 CD LYS A 235 17.474 -5.501 0.726 1.00 0.53 C ATOM 483 CE LYS A 235 16.073 -6.067 0.798 1.00 0.49 C ATOM 484 NZ LYS A 235 15.718 -6.506 2.176 1.00 0.56 N1+ ATOM 0 H LYS A 235 18.694 -1.580 0.029 1.00 0.53 H new ATOM 0 HA LYS A 235 19.705 -4.262 0.761 1.00 0.61 H new ATOM 0 HB2 LYS A 235 17.689 -3.314 -1.098 1.00 0.54 H new ATOM 0 HB3 LYS A 235 19.002 -4.050 -1.995 1.00 0.54 H new ATOM 0 HG2 LYS A 235 17.130 -5.616 -1.386 1.00 0.55 H new ATOM 0 HG3 LYS A 235 18.723 -6.151 -0.889 1.00 0.55 H new ATOM 0 HD2 LYS A 235 18.154 -6.135 1.295 1.00 0.53 H new ATOM 0 HD3 LYS A 235 17.494 -4.515 1.190 1.00 0.53 H new ATOM 0 HE2 LYS A 235 15.360 -5.314 0.463 1.00 0.49 H new ATOM 0 HE3 LYS A 235 15.988 -6.912 0.115 1.00 0.49 H new ATOM 0 HZ1 LYS A 235 14.750 -6.887 2.180 1.00 0.56 H new ATOM 0 HZ2 LYS A 235 16.382 -7.243 2.487 1.00 0.56 H new ATOM 0 HZ3 LYS A 235 15.773 -5.694 2.824 1.00 0.56 H new