USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 268 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 19 THR OG1 : rot 75:sc= 0.671 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 79:sc= 1.17 USER MOD Single : A 32 THR OG1 : rot 79:sc= 0.839 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 42 THR OG1 : rot 84:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -1.016 18.093 -1.820 1.00 0.00 N ATOM 212 CA LEU A 16 0.018 17.153 -1.399 1.00 0.00 C ATOM 213 C LEU A 16 -0.597 15.979 -0.646 1.00 0.00 C ATOM 214 O LEU A 16 -0.288 14.820 -0.923 1.00 0.00 O ATOM 215 CB LEU A 16 1.034 17.862 -0.501 1.00 0.00 C ATOM 216 CG LEU A 16 2.399 17.880 -1.190 1.00 0.00 C ATOM 217 CD1 LEU A 16 2.876 16.444 -1.417 1.00 0.00 C ATOM 218 CD2 LEU A 16 2.281 18.596 -2.536 1.00 0.00 C ATOM 0 HA LEU A 16 0.521 16.774 -2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.705 18.881 -0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.106 17.351 0.459 1.00 0.00 H new ATOM 0 HG LEU A 16 3.116 18.406 -0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.849 16.457 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.960 15.933 -0.458 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.159 15.918 -2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.254 18.609 -3.028 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.563 18.071 -3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.942 19.619 -2.375 1.00 0.00 H new ATOM 230 N ILE A 17 -1.472 16.287 0.306 1.00 0.00 N ATOM 231 CA ILE A 17 -2.124 15.248 1.095 1.00 0.00 C ATOM 232 C ILE A 17 -2.978 14.353 0.202 1.00 0.00 C ATOM 233 O ILE A 17 -2.989 13.133 0.359 1.00 0.00 O ATOM 234 CB ILE A 17 -3.005 15.885 2.172 1.00 0.00 C ATOM 235 CG1 ILE A 17 -2.155 16.821 3.036 1.00 0.00 C ATOM 236 CG2 ILE A 17 -3.609 14.790 3.052 1.00 0.00 C ATOM 237 CD1 ILE A 17 -1.492 16.019 4.158 1.00 0.00 C ATOM 0 H ILE A 17 -1.744 17.240 0.549 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.353 14.641 1.568 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.806 16.452 1.698 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.395 17.308 2.424 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.778 17.610 3.458 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.236 15.244 3.819 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.213 14.122 2.438 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.809 14.222 3.527 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.887 16.685 4.773 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.260 15.553 4.775 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.856 15.246 3.726 1.00 0.00 H new ATOM 249 N LEU A 18 -3.692 14.969 -0.735 1.00 0.00 N ATOM 250 CA LEU A 18 -4.548 14.218 -1.646 1.00 0.00 C ATOM 251 C LEU A 18 -3.723 13.230 -2.464 1.00 0.00 C ATOM 252 O LEU A 18 -4.134 12.089 -2.674 1.00 0.00 O ATOM 253 CB LEU A 18 -5.279 15.177 -2.586 1.00 0.00 C ATOM 254 CG LEU A 18 -6.652 15.515 -2.005 1.00 0.00 C ATOM 255 CD1 LEU A 18 -7.077 16.908 -2.473 1.00 0.00 C ATOM 256 CD2 LEU A 18 -7.676 14.483 -2.485 1.00 0.00 C ATOM 0 H LEU A 18 -3.695 15.978 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.277 13.663 -1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.695 16.088 -2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.391 14.723 -3.571 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.599 15.498 -0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.056 17.148 -2.058 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.348 17.644 -2.133 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.130 16.926 -3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.656 14.723 -2.071 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.728 14.501 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.375 13.490 -2.152 1.00 0.00 H new ATOM 268 N THR A 19 -2.559 13.676 -2.923 1.00 0.00 N ATOM 269 CA THR A 19 -1.681 12.820 -3.711 1.00 0.00 C ATOM 270 C THR A 19 -1.211 11.628 -2.884 1.00 0.00 C ATOM 271 O THR A 19 -1.240 10.488 -3.348 1.00 0.00 O ATOM 272 CB THR A 19 -0.468 13.618 -4.194 1.00 0.00 C ATOM 273 OG1 THR A 19 -0.526 14.934 -3.661 1.00 0.00 O ATOM 274 CG2 THR A 19 -0.472 13.684 -5.722 1.00 0.00 C ATOM 0 H THR A 19 -2.203 14.619 -2.764 1.00 0.00 H new ATOM 0 HA THR A 19 -2.240 12.453 -4.572 1.00 0.00 H new ATOM 0 HB THR A 19 0.446 13.129 -3.857 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.285 14.913 -2.711 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.393 14.253 -6.064 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.427 12.674 -6.130 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.385 14.172 -6.063 1.00 0.00 H new ATOM 282 N LEU A 20 -0.778 11.899 -1.658 1.00 0.00 N ATOM 283 CA LEU A 20 -0.310 10.839 -0.771 1.00 0.00 C ATOM 284 C LEU A 20 -1.447 9.881 -0.434 1.00 0.00 C ATOM 285 O LEU A 20 -1.260 8.664 -0.404 1.00 0.00 O ATOM 286 CB LEU A 20 0.249 11.444 0.517 1.00 0.00 C ATOM 287 CG LEU A 20 1.770 11.270 0.545 1.00 0.00 C ATOM 288 CD1 LEU A 20 2.394 12.041 -0.619 1.00 0.00 C ATOM 289 CD2 LEU A 20 2.318 11.812 1.867 1.00 0.00 C ATOM 0 H LEU A 20 -0.741 12.836 -1.257 1.00 0.00 H new ATOM 0 HA LEU A 20 0.477 10.285 -1.283 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.008 12.502 0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.199 10.958 1.384 1.00 0.00 H new ATOM 0 HG LEU A 20 2.017 10.212 0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.477 11.917 -0.599 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.002 11.657 -1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.148 13.099 -0.528 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.401 11.689 1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.071 12.870 1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.873 11.263 2.697 1.00 0.00 H new ATOM 301 N SER A 21 -2.627 10.439 -0.181 1.00 0.00 N ATOM 302 CA SER A 21 -3.790 9.623 0.151 1.00 0.00 C ATOM 303 C SER A 21 -4.167 8.722 -1.021 1.00 0.00 C ATOM 304 O SER A 21 -4.267 7.505 -0.874 1.00 0.00 O ATOM 305 CB SER A 21 -4.974 10.523 0.506 1.00 0.00 C ATOM 306 OG SER A 21 -4.903 10.872 1.882 1.00 0.00 O ATOM 0 H SER A 21 -2.803 11.444 -0.199 1.00 0.00 H new ATOM 0 HA SER A 21 -3.538 8.998 1.008 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.960 11.422 -0.110 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.912 10.008 0.297 1.00 0.00 H new ATOM 0 HG SER A 21 -5.660 11.450 2.112 1.00 0.00 H new ATOM 312 N LEU A 22 -4.372 9.330 -2.185 1.00 0.00 N ATOM 313 CA LEU A 22 -4.733 8.572 -3.378 1.00 0.00 C ATOM 314 C LEU A 22 -3.686 7.503 -3.672 1.00 0.00 C ATOM 315 O LEU A 22 -4.013 6.412 -4.137 1.00 0.00 O ATOM 316 CB LEU A 22 -4.856 9.513 -4.578 1.00 0.00 C ATOM 317 CG LEU A 22 -6.308 9.972 -4.720 1.00 0.00 C ATOM 318 CD1 LEU A 22 -6.348 11.331 -5.420 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.086 8.948 -5.551 1.00 0.00 C ATOM 0 H LEU A 22 -4.295 10.337 -2.328 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.692 8.085 -3.199 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.202 10.375 -4.446 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.534 9.005 -5.487 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.760 10.059 -3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.383 11.658 -5.521 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.793 12.061 -4.830 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.897 11.245 -6.408 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.121 9.273 -5.653 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.633 8.862 -6.539 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.058 7.979 -5.053 1.00 0.00 H new ATOM 331 N ILE A 23 -2.426 7.826 -3.399 1.00 0.00 N ATOM 332 CA ILE A 23 -1.337 6.886 -3.642 1.00 0.00 C ATOM 333 C ILE A 23 -1.496 5.645 -2.771 1.00 0.00 C ATOM 334 O ILE A 23 -1.626 4.530 -3.279 1.00 0.00 O ATOM 335 CB ILE A 23 0.005 7.554 -3.343 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.522 8.248 -4.605 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.014 6.495 -2.895 1.00 0.00 C ATOM 338 CD1 ILE A 23 1.574 9.290 -4.222 1.00 0.00 C ATOM 0 H ILE A 23 -2.135 8.724 -3.012 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.368 6.586 -4.689 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.125 8.291 -2.550 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.953 7.514 -5.285 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.303 8.726 -5.133 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.971 6.971 -2.682 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.647 6.000 -1.996 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.144 5.758 -3.688 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.942 9.784 -5.122 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.128 10.031 -3.558 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.404 8.799 -3.713 1.00 0.00 H new ATOM 350 N LEU A 24 -1.485 5.844 -1.457 1.00 0.00 N ATOM 351 CA LEU A 24 -1.607 4.729 -0.524 1.00 0.00 C ATOM 352 C LEU A 24 -2.922 3.989 -0.742 1.00 0.00 C ATOM 353 O LEU A 24 -3.019 2.789 -0.488 1.00 0.00 O ATOM 354 CB LEU A 24 -1.540 5.244 0.915 1.00 0.00 C ATOM 355 CG LEU A 24 -0.079 5.450 1.316 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.009 6.553 2.372 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.479 4.148 1.894 1.00 0.00 C ATOM 0 H LEU A 24 -1.394 6.759 -1.016 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.782 4.039 -0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.088 6.182 1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.016 4.533 1.590 1.00 0.00 H new ATOM 0 HG LEU A 24 0.501 5.738 0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.050 6.700 2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.390 7.481 1.963 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.571 6.265 3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.521 4.294 2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.101 3.861 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.416 3.360 1.143 1.00 0.00 H new ATOM 369 N VAL A 25 -3.932 4.714 -1.214 1.00 0.00 N ATOM 370 CA VAL A 25 -5.239 4.113 -1.461 1.00 0.00 C ATOM 371 C VAL A 25 -5.174 3.155 -2.645 1.00 0.00 C ATOM 372 O VAL A 25 -5.615 2.010 -2.555 1.00 0.00 O ATOM 373 CB VAL A 25 -6.270 5.207 -1.743 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.515 4.584 -2.374 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.653 5.895 -0.430 1.00 0.00 C ATOM 0 H VAL A 25 -3.872 5.709 -1.431 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.535 3.554 -0.573 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.845 5.940 -2.428 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.250 5.364 -2.575 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.242 4.093 -3.308 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.942 3.851 -1.690 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.388 6.675 -0.629 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.079 5.161 0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.765 6.339 0.021 1.00 0.00 H new ATOM 385 N LEU A 26 -4.619 3.632 -3.755 1.00 0.00 N ATOM 386 CA LEU A 26 -4.499 2.807 -4.953 1.00 0.00 C ATOM 387 C LEU A 26 -3.521 1.660 -4.716 1.00 0.00 C ATOM 388 O LEU A 26 -3.729 0.546 -5.196 1.00 0.00 O ATOM 389 CB LEU A 26 -4.016 3.659 -6.127 1.00 0.00 C ATOM 390 CG LEU A 26 -5.211 4.355 -6.779 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.743 5.639 -7.466 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.837 3.423 -7.819 1.00 0.00 C ATOM 0 H LEU A 26 -4.248 4.577 -3.850 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.479 2.391 -5.186 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.295 4.400 -5.780 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.503 3.033 -6.857 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.949 4.600 -6.015 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.595 6.135 -7.931 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.295 6.304 -6.728 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.005 5.395 -8.230 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.689 3.918 -8.285 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.097 3.180 -8.582 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.171 2.507 -7.332 1.00 0.00 H new ATOM 404 N ILE A 27 -2.456 1.941 -3.973 1.00 0.00 N ATOM 405 CA ILE A 27 -1.451 0.926 -3.682 1.00 0.00 C ATOM 406 C ILE A 27 -2.022 -0.141 -2.753 1.00 0.00 C ATOM 407 O ILE A 27 -1.940 -1.336 -3.039 1.00 0.00 O ATOM 408 CB ILE A 27 -0.229 1.572 -3.028 1.00 0.00 C ATOM 409 CG1 ILE A 27 0.633 2.234 -4.105 1.00 0.00 C ATOM 410 CG2 ILE A 27 0.591 0.501 -2.307 1.00 0.00 C ATOM 411 CD1 ILE A 27 1.608 1.205 -4.682 1.00 0.00 C ATOM 0 H ILE A 27 -2.267 2.856 -3.564 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.155 0.456 -4.620 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.556 2.323 -2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.000 2.635 -4.897 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.183 3.074 -3.680 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.462 0.962 -1.841 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.023 0.028 -1.541 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.919 -0.251 -3.025 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.222 1.676 -5.449 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.249 0.825 -3.886 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.048 0.380 -5.122 1.00 0.00 H new ATOM 423 N SER A 28 -2.602 0.298 -1.640 1.00 0.00 N ATOM 424 CA SER A 28 -3.186 -0.629 -0.679 1.00 0.00 C ATOM 425 C SER A 28 -4.197 -1.544 -1.361 1.00 0.00 C ATOM 426 O SER A 28 -4.226 -2.750 -1.112 1.00 0.00 O ATOM 427 CB SER A 28 -3.875 0.149 0.443 1.00 0.00 C ATOM 428 OG SER A 28 -2.912 0.946 1.121 1.00 0.00 O ATOM 0 H SER A 28 -2.680 1.282 -1.383 1.00 0.00 H new ATOM 0 HA SER A 28 -2.386 -1.240 -0.260 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.663 0.781 0.033 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.350 -0.540 1.141 1.00 0.00 H new ATOM 0 HG SER A 28 -2.720 1.748 0.592 1.00 0.00 H new ATOM 434 N LEU A 29 -5.026 -0.964 -2.223 1.00 0.00 N ATOM 435 CA LEU A 29 -6.038 -1.736 -2.934 1.00 0.00 C ATOM 436 C LEU A 29 -5.382 -2.797 -3.812 1.00 0.00 C ATOM 437 O LEU A 29 -5.779 -3.962 -3.797 1.00 0.00 O ATOM 438 CB LEU A 29 -6.891 -0.809 -3.801 1.00 0.00 C ATOM 439 CG LEU A 29 -8.170 -1.534 -4.218 1.00 0.00 C ATOM 440 CD1 LEU A 29 -9.321 -1.109 -3.305 1.00 0.00 C ATOM 441 CD2 LEU A 29 -8.510 -1.172 -5.667 1.00 0.00 C ATOM 0 H LEU A 29 -5.017 0.032 -2.445 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.674 -2.230 -2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.138 0.098 -3.249 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.330 -0.502 -4.684 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.020 -2.610 -4.135 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.232 -1.627 -3.604 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -9.080 -1.364 -2.273 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -9.472 -0.033 -3.387 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.422 -1.688 -5.967 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.659 -0.095 -5.748 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.691 -1.475 -6.319 1.00 0.00 H new ATOM 453 N LEU A 30 -4.376 -2.384 -4.578 1.00 0.00 N ATOM 454 CA LEU A 30 -3.669 -3.309 -5.458 1.00 0.00 C ATOM 455 C LEU A 30 -3.000 -4.414 -4.647 1.00 0.00 C ATOM 456 O LEU A 30 -3.102 -5.593 -4.987 1.00 0.00 O ATOM 457 CB LEU A 30 -2.613 -2.554 -6.266 1.00 0.00 C ATOM 458 CG LEU A 30 -2.303 -3.328 -7.548 1.00 0.00 C ATOM 459 CD1 LEU A 30 -3.230 -2.854 -8.669 1.00 0.00 C ATOM 460 CD2 LEU A 30 -0.848 -3.081 -7.954 1.00 0.00 C ATOM 0 H LEU A 30 -4.034 -1.423 -4.607 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.392 -3.761 -6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.972 -1.554 -6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.706 -2.431 -5.674 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.458 -4.393 -7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.008 -3.406 -9.582 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.267 -3.029 -8.382 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.076 -1.789 -8.843 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.627 -3.633 -8.868 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.694 -2.016 -8.127 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.186 -3.419 -7.157 1.00 0.00 H new ATOM 472 N LEU A 31 -2.317 -4.026 -3.577 1.00 0.00 N ATOM 473 CA LEU A 31 -1.636 -4.993 -2.724 1.00 0.00 C ATOM 474 C LEU A 31 -2.608 -6.072 -2.257 1.00 0.00 C ATOM 475 O LEU A 31 -2.286 -7.261 -2.272 1.00 0.00 O ATOM 476 CB LEU A 31 -1.033 -4.285 -1.508 1.00 0.00 C ATOM 477 CG LEU A 31 0.482 -4.489 -1.498 1.00 0.00 C ATOM 478 CD1 LEU A 31 1.101 -3.670 -0.364 1.00 0.00 C ATOM 479 CD2 LEU A 31 0.794 -5.973 -1.284 1.00 0.00 C ATOM 0 H LEU A 31 -2.220 -3.055 -3.280 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.840 -5.462 -3.302 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.267 -3.221 -1.540 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.470 -4.680 -0.591 1.00 0.00 H new ATOM 0 HG LEU A 31 0.899 -4.162 -2.451 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.181 -3.816 -0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.878 -2.614 -0.515 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.685 -3.996 0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.874 -6.120 -1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.377 -6.299 -0.331 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.354 -6.558 -2.092 1.00 0.00 H new ATOM 491 N THR A 32 -3.798 -5.650 -1.841 1.00 0.00 N ATOM 492 CA THR A 32 -4.810 -6.590 -1.374 1.00 0.00 C ATOM 493 C THR A 32 -5.139 -7.608 -2.463 1.00 0.00 C ATOM 494 O THR A 32 -5.120 -8.815 -2.224 1.00 0.00 O ATOM 495 CB THR A 32 -6.081 -5.836 -0.978 1.00 0.00 C ATOM 496 OG1 THR A 32 -5.726 -4.621 -0.331 1.00 0.00 O ATOM 497 CG2 THR A 32 -6.913 -6.698 -0.029 1.00 0.00 C ATOM 0 H THR A 32 -4.083 -4.671 -1.818 1.00 0.00 H new ATOM 0 HA THR A 32 -4.415 -7.118 -0.506 1.00 0.00 H new ATOM 0 HB THR A 32 -6.666 -5.615 -1.871 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.475 -3.954 -1.003 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.818 -6.160 0.252 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.184 -7.629 -0.527 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.331 -6.921 0.865 1.00 0.00 H new ATOM 505 N VAL A 33 -5.439 -7.111 -3.659 1.00 0.00 N ATOM 506 CA VAL A 33 -5.767 -7.986 -4.778 1.00 0.00 C ATOM 507 C VAL A 33 -4.622 -8.956 -5.053 1.00 0.00 C ATOM 508 O VAL A 33 -4.844 -10.146 -5.279 1.00 0.00 O ATOM 509 CB VAL A 33 -6.043 -7.152 -6.030 1.00 0.00 C ATOM 510 CG1 VAL A 33 -6.309 -8.083 -7.215 1.00 0.00 C ATOM 511 CG2 VAL A 33 -7.269 -6.268 -5.791 1.00 0.00 C ATOM 0 H VAL A 33 -5.462 -6.115 -3.877 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.658 -8.557 -4.519 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.178 -6.525 -6.248 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.506 -7.489 -8.107 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.437 -8.715 -7.384 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.174 -8.710 -6.998 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.468 -5.673 -6.682 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.133 -6.896 -5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -7.081 -5.605 -4.946 1.00 0.00 H new ATOM 521 N LEU A 34 -3.398 -8.440 -5.032 1.00 0.00 N ATOM 522 CA LEU A 34 -2.225 -9.269 -5.279 1.00 0.00 C ATOM 523 C LEU A 34 -2.107 -10.361 -4.220 1.00 0.00 C ATOM 524 O LEU A 34 -1.991 -11.543 -4.545 1.00 0.00 O ATOM 525 CB LEU A 34 -0.962 -8.407 -5.266 1.00 0.00 C ATOM 526 CG LEU A 34 -0.962 -7.482 -6.484 1.00 0.00 C ATOM 527 CD1 LEU A 34 -0.163 -6.217 -6.167 1.00 0.00 C ATOM 528 CD2 LEU A 34 -0.320 -8.204 -7.671 1.00 0.00 C ATOM 0 H LEU A 34 -3.193 -7.458 -4.848 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.335 -9.737 -6.257 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.920 -7.819 -4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.076 -9.042 -5.278 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.988 -7.210 -6.732 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.164 -5.559 -7.036 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.618 -5.702 -5.321 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.863 -6.488 -5.918 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.319 -7.546 -8.540 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.706 -8.475 -7.420 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.888 -9.106 -7.899 1.00 0.00 H new ATOM 540 N ALA A 35 -2.142 -9.957 -2.954 1.00 0.00 N ATOM 541 CA ALA A 35 -2.043 -10.912 -1.856 1.00 0.00 C ATOM 542 C ALA A 35 -3.128 -11.977 -1.973 1.00 0.00 C ATOM 543 O ALA A 35 -2.920 -13.131 -1.602 1.00 0.00 O ATOM 544 CB ALA A 35 -2.183 -10.182 -0.519 1.00 0.00 C ATOM 0 H ALA A 35 -2.237 -8.984 -2.665 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.068 -11.397 -1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.108 -10.900 0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.389 -9.441 -0.424 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.151 -9.684 -0.476 1.00 0.00 H new ATOM 550 N LEU A 36 -4.286 -11.580 -2.491 1.00 0.00 N ATOM 551 CA LEU A 36 -5.400 -12.509 -2.646 1.00 0.00 C ATOM 552 C LEU A 36 -5.099 -13.527 -3.741 1.00 0.00 C ATOM 553 O LEU A 36 -5.221 -14.733 -3.531 1.00 0.00 O ATOM 554 CB LEU A 36 -6.676 -11.740 -2.998 1.00 0.00 C ATOM 555 CG LEU A 36 -7.692 -11.894 -1.866 1.00 0.00 C ATOM 556 CD1 LEU A 36 -7.119 -11.300 -0.579 1.00 0.00 C ATOM 557 CD2 LEU A 36 -8.982 -11.159 -2.238 1.00 0.00 C ATOM 0 H LEU A 36 -4.477 -10.630 -2.808 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.543 -13.037 -1.703 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -6.447 -10.686 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -7.095 -12.117 -3.931 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.906 -12.951 -1.711 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -7.844 -11.410 0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.200 -11.823 -0.314 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.904 -10.242 -0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -9.708 -11.268 -1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.767 -10.102 -2.393 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.391 -11.584 -3.155 1.00 0.00 H new ATOM 569 N LEU A 37 -4.706 -13.032 -4.911 1.00 0.00 N ATOM 570 CA LEU A 37 -4.391 -13.909 -6.033 1.00 0.00 C ATOM 571 C LEU A 37 -3.218 -14.822 -5.687 1.00 0.00 C ATOM 572 O LEU A 37 -3.199 -15.993 -6.063 1.00 0.00 O ATOM 573 CB LEU A 37 -4.044 -13.074 -7.267 1.00 0.00 C ATOM 574 CG LEU A 37 -5.065 -13.347 -8.372 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.761 -12.458 -9.579 1.00 0.00 C ATOM 576 CD2 LEU A 37 -4.982 -14.818 -8.789 1.00 0.00 C ATOM 0 H LEU A 37 -4.599 -12.037 -5.106 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.265 -14.525 -6.245 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.042 -12.014 -7.013 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.041 -13.320 -7.615 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.067 -13.128 -8.003 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.489 -12.653 -10.367 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.818 -11.411 -9.283 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.759 -12.676 -9.949 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.709 -15.014 -9.577 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.980 -15.036 -9.158 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.198 -15.453 -7.929 1.00 0.00 H new ATOM 588 N SER A 38 -2.243 -14.276 -4.968 1.00 0.00 N ATOM 589 CA SER A 38 -1.072 -15.051 -4.576 1.00 0.00 C ATOM 590 C SER A 38 -1.472 -16.198 -3.654 1.00 0.00 C ATOM 591 O SER A 38 -1.016 -17.329 -3.821 1.00 0.00 O ATOM 592 CB SER A 38 -0.064 -14.148 -3.863 1.00 0.00 C ATOM 593 OG SER A 38 0.566 -14.881 -2.820 1.00 0.00 O ATOM 0 H SER A 38 -2.240 -13.308 -4.647 1.00 0.00 H new ATOM 0 HA SER A 38 -0.616 -15.466 -5.475 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.682 -13.786 -4.571 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.568 -13.272 -3.455 1.00 0.00 H new ATOM 0 HG SER A 38 1.214 -14.306 -2.362 1.00 0.00 H new ATOM 599 N HIS A 39 -2.326 -15.898 -2.681 1.00 0.00 N ATOM 600 CA HIS A 39 -2.786 -16.913 -1.743 1.00 0.00 C ATOM 601 C HIS A 39 -3.505 -18.039 -2.480 1.00 0.00 C ATOM 602 O HIS A 39 -3.375 -19.209 -2.125 1.00 0.00 O ATOM 603 CB HIS A 39 -3.732 -16.287 -0.716 1.00 0.00 C ATOM 604 CG HIS A 39 -3.872 -17.207 0.465 1.00 0.00 C ATOM 605 ND1 HIS A 39 -2.857 -17.378 1.393 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.902 -18.014 0.882 1.00 0.00 C ATOM 607 CE1 HIS A 39 -3.294 -18.256 2.314 1.00 0.00 C ATOM 608 NE2 HIS A 39 -4.535 -18.675 2.051 1.00 0.00 N ATOM 0 H HIS A 39 -2.711 -14.967 -2.523 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.917 -17.326 -1.231 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.346 -15.320 -0.393 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.708 -16.107 -1.167 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.852 -18.120 0.380 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.712 -18.583 3.163 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.093 -19.337 2.590 1.00 0.00 H new ATOM 616 N ARG A 40 -4.266 -17.674 -3.506 1.00 0.00 N ATOM 617 CA ARG A 40 -5.006 -18.660 -4.285 1.00 0.00 C ATOM 618 C ARG A 40 -4.048 -19.569 -5.049 1.00 0.00 C ATOM 619 O ARG A 40 -4.216 -20.788 -5.070 1.00 0.00 O ATOM 620 CB ARG A 40 -5.938 -17.955 -5.272 1.00 0.00 C ATOM 621 CG ARG A 40 -7.145 -18.850 -5.564 1.00 0.00 C ATOM 622 CD ARG A 40 -8.051 -18.167 -6.590 1.00 0.00 C ATOM 623 NE ARG A 40 -8.098 -18.949 -7.821 1.00 0.00 N ATOM 624 CZ ARG A 40 -8.734 -20.113 -7.870 1.00 0.00 C ATOM 625 NH1 ARG A 40 -9.332 -20.577 -6.807 1.00 0.00 N ATOM 626 NH2 ARG A 40 -8.763 -20.794 -8.985 1.00 0.00 N ATOM 0 H ARG A 40 -4.386 -16.710 -3.816 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.596 -19.267 -3.599 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.270 -17.003 -4.858 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.405 -17.733 -6.196 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.811 -19.816 -5.944 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.699 -19.043 -4.645 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.056 -18.057 -6.182 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.681 -17.164 -6.802 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.634 -18.595 -8.658 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.311 -20.045 -5.937 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.820 -21.472 -6.846 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.297 -20.431 -9.817 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.251 -21.689 -9.024 1.00 0.00 H new ATOM 640 N ARG A 41 -3.040 -18.967 -5.675 1.00 0.00 N ATOM 641 CA ARG A 41 -2.058 -19.731 -6.433 1.00 0.00 C ATOM 642 C ARG A 41 -1.319 -20.708 -5.522 1.00 0.00 C ATOM 643 O ARG A 41 -1.049 -21.846 -5.905 1.00 0.00 O ATOM 644 CB ARG A 41 -1.053 -18.784 -7.092 1.00 0.00 C ATOM 645 CG ARG A 41 -0.512 -19.424 -8.371 1.00 0.00 C ATOM 646 CD ARG A 41 -1.321 -18.929 -9.571 1.00 0.00 C ATOM 647 NE ARG A 41 -1.153 -19.834 -10.701 1.00 0.00 N ATOM 648 CZ ARG A 41 -1.371 -19.427 -11.947 1.00 0.00 C ATOM 649 NH1 ARG A 41 -1.743 -18.196 -12.175 1.00 0.00 N ATOM 650 NH2 ARG A 41 -1.214 -20.255 -12.943 1.00 0.00 N ATOM 0 H ARG A 41 -2.884 -17.959 -5.672 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.582 -20.296 -7.204 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.532 -17.832 -7.323 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.234 -18.570 -6.405 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.541 -19.172 -8.499 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.573 -20.510 -8.301 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.376 -18.861 -9.304 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.997 -17.926 -9.848 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.863 -20.797 -10.532 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.866 -17.548 -11.397 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.911 -17.883 -13.131 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.923 -21.217 -12.766 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.382 -19.941 -13.899 1.00 0.00 H new ATOM 664 N THR A 42 -0.996 -20.254 -4.315 1.00 0.00 N ATOM 665 CA THR A 42 -0.286 -21.095 -3.359 1.00 0.00 C ATOM 666 C THR A 42 -1.177 -22.241 -2.889 1.00 0.00 C ATOM 667 O THR A 42 -0.731 -23.385 -2.787 1.00 0.00 O ATOM 668 CB THR A 42 0.153 -20.260 -2.155 1.00 0.00 C ATOM 669 OG1 THR A 42 0.600 -18.988 -2.601 1.00 0.00 O ATOM 670 CG2 THR A 42 1.290 -20.975 -1.424 1.00 0.00 C ATOM 0 H THR A 42 -1.213 -19.316 -3.978 1.00 0.00 H new ATOM 0 HA THR A 42 0.593 -21.512 -3.851 1.00 0.00 H new ATOM 0 HB THR A 42 -0.689 -20.131 -1.475 1.00 0.00 H new ATOM 0 HG1 THR A 42 -0.170 -18.394 -2.720 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.602 -20.379 -0.566 1.00 0.00 H new ATOM 0 HG22 THR A 42 0.946 -21.951 -1.082 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.134 -21.105 -2.102 1.00 0.00 H new ATOM 678 N LEU A 43 -2.435 -21.926 -2.601 1.00 0.00 N ATOM 679 CA LEU A 43 -3.379 -22.938 -2.141 1.00 0.00 C ATOM 680 C LEU A 43 -3.459 -24.090 -3.138 1.00 0.00 C ATOM 681 O LEU A 43 -3.482 -25.258 -2.751 1.00 0.00 O ATOM 682 CB LEU A 43 -4.766 -22.317 -1.965 1.00 0.00 C ATOM 683 CG LEU A 43 -5.187 -22.415 -0.498 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.548 -21.743 -0.311 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.286 -23.888 -0.094 1.00 0.00 C ATOM 0 H LEU A 43 -2.823 -20.986 -2.677 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.029 -23.325 -1.184 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.752 -21.274 -2.281 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.489 -22.832 -2.597 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.447 -21.915 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.848 -21.813 0.735 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.479 -20.694 -0.599 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.289 -22.242 -0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.586 -23.959 0.951 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.026 -24.388 -0.719 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.316 -24.368 -0.227 1.00 0.00 H new