USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=7 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 Set 1.1: A 39 HIS : no HE2:sc= -1.42! C(o=-1.5!,f=-6.5!) USER MOD Set 1.2: A 42 THR OG1 : rot -79:sc= -0.0994 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -34:sc= -0.204 USER MOD Single : A 28 SER OG : rot 97:sc= 1.06 USER MOD Single : A 32 THR OG1 : rot 72:sc= 0.166 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -2.467 18.462 -1.275 1.00 0.00 N ATOM 212 CA LEU A 16 -1.198 17.803 -0.996 1.00 0.00 C ATOM 213 C LEU A 16 -1.424 16.435 -0.366 1.00 0.00 C ATOM 214 O LEU A 16 -0.906 15.421 -0.847 1.00 0.00 O ATOM 215 CB LEU A 16 -0.354 18.677 -0.055 1.00 0.00 C ATOM 216 CG LEU A 16 0.854 19.247 -0.804 1.00 0.00 C ATOM 217 CD1 LEU A 16 1.763 18.100 -1.256 1.00 0.00 C ATOM 218 CD2 LEU A 16 0.372 20.034 -2.028 1.00 0.00 C ATOM 0 HA LEU A 16 -0.667 17.664 -1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.962 19.490 0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.017 18.087 0.797 1.00 0.00 H new ATOM 0 HG LEU A 16 1.411 19.911 -0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.623 18.506 -1.789 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.106 17.543 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.208 17.434 -1.917 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.232 20.440 -2.561 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.186 19.372 -2.690 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.273 20.851 -1.704 1.00 0.00 H new ATOM 230 N ILE A 17 -2.201 16.411 0.707 1.00 0.00 N ATOM 231 CA ILE A 17 -2.491 15.164 1.396 1.00 0.00 C ATOM 232 C ILE A 17 -3.305 14.241 0.500 1.00 0.00 C ATOM 233 O ILE A 17 -3.115 13.030 0.507 1.00 0.00 O ATOM 234 CB ILE A 17 -3.270 15.444 2.681 1.00 0.00 C ATOM 235 CG1 ILE A 17 -2.437 16.344 3.597 1.00 0.00 C ATOM 236 CG2 ILE A 17 -3.567 14.124 3.396 1.00 0.00 C ATOM 237 CD1 ILE A 17 -3.341 16.993 4.647 1.00 0.00 C ATOM 0 H ILE A 17 -2.639 17.236 1.117 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.547 14.679 1.644 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.207 15.943 2.436 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.658 15.759 4.086 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.937 17.113 3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.122 14.324 4.312 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.160 13.483 2.744 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.630 13.624 3.641 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.743 17.633 5.296 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -4.104 17.592 4.150 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.821 16.217 5.244 1.00 0.00 H new ATOM 249 N LEU A 18 -4.216 14.823 -0.273 1.00 0.00 N ATOM 250 CA LEU A 18 -5.057 14.036 -1.172 1.00 0.00 C ATOM 251 C LEU A 18 -4.205 13.244 -2.153 1.00 0.00 C ATOM 252 O LEU A 18 -4.455 12.061 -2.383 1.00 0.00 O ATOM 253 CB LEU A 18 -5.998 14.960 -1.946 1.00 0.00 C ATOM 254 CG LEU A 18 -7.441 14.485 -1.776 1.00 0.00 C ATOM 255 CD1 LEU A 18 -8.380 15.414 -2.553 1.00 0.00 C ATOM 256 CD2 LEU A 18 -7.575 13.061 -2.318 1.00 0.00 C ATOM 0 H LEU A 18 -4.391 15.828 -0.297 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.640 13.338 -0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.897 15.983 -1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.729 14.967 -3.002 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.706 14.500 -0.719 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.409 15.075 -2.432 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.285 16.430 -2.170 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.115 15.398 -3.610 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.604 12.721 -2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.310 13.048 -3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.907 12.398 -1.768 1.00 0.00 H new ATOM 268 N THR A 19 -3.205 13.899 -2.727 1.00 0.00 N ATOM 269 CA THR A 19 -2.327 13.243 -3.686 1.00 0.00 C ATOM 270 C THR A 19 -1.615 12.062 -3.039 1.00 0.00 C ATOM 271 O THR A 19 -1.620 10.956 -3.576 1.00 0.00 O ATOM 272 CB THR A 19 -1.292 14.237 -4.215 1.00 0.00 C ATOM 273 OG1 THR A 19 -1.955 15.408 -4.670 1.00 0.00 O ATOM 274 CG2 THR A 19 -0.515 13.604 -5.370 1.00 0.00 C ATOM 0 H THR A 19 -2.982 14.878 -2.547 1.00 0.00 H new ATOM 0 HA THR A 19 -2.935 12.878 -4.514 1.00 0.00 H new ATOM 0 HB THR A 19 -0.597 14.499 -3.417 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.294 16.048 -5.008 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.222 14.314 -5.745 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.007 12.706 -5.018 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.205 13.340 -6.171 1.00 0.00 H new ATOM 282 N LEU A 20 -0.999 12.301 -1.884 1.00 0.00 N ATOM 283 CA LEU A 20 -0.283 11.241 -1.187 1.00 0.00 C ATOM 284 C LEU A 20 -1.239 10.126 -0.772 1.00 0.00 C ATOM 285 O LEU A 20 -0.884 8.947 -0.802 1.00 0.00 O ATOM 286 CB LEU A 20 0.405 11.812 0.053 1.00 0.00 C ATOM 287 CG LEU A 20 1.213 10.713 0.747 1.00 0.00 C ATOM 288 CD1 LEU A 20 2.585 11.262 1.144 1.00 0.00 C ATOM 289 CD2 LEU A 20 0.468 10.254 2.000 1.00 0.00 C ATOM 0 H LEU A 20 -0.982 13.208 -1.417 1.00 0.00 H new ATOM 0 HA LEU A 20 0.464 10.826 -1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.061 12.635 -0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.339 12.218 0.739 1.00 0.00 H new ATOM 0 HG LEU A 20 1.342 9.870 0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.161 10.480 1.638 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.116 11.595 0.252 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.457 12.103 1.825 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.040 9.471 2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.342 11.098 2.678 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.511 9.865 1.719 1.00 0.00 H new ATOM 301 N SER A 21 -2.451 10.510 -0.382 1.00 0.00 N ATOM 302 CA SER A 21 -3.450 9.536 0.041 1.00 0.00 C ATOM 303 C SER A 21 -3.899 8.687 -1.141 1.00 0.00 C ATOM 304 O SER A 21 -3.974 7.464 -1.046 1.00 0.00 O ATOM 305 CB SER A 21 -4.657 10.255 0.645 1.00 0.00 C ATOM 306 OG SER A 21 -5.377 10.915 -0.388 1.00 0.00 O ATOM 0 H SER A 21 -2.763 11.481 -0.350 1.00 0.00 H new ATOM 0 HA SER A 21 -3.003 8.885 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.303 9.540 1.154 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.328 10.977 1.393 1.00 0.00 H new ATOM 0 HG SER A 21 -4.751 11.234 -1.071 1.00 0.00 H new ATOM 312 N LEU A 22 -4.200 9.341 -2.253 1.00 0.00 N ATOM 313 CA LEU A 22 -4.642 8.628 -3.445 1.00 0.00 C ATOM 314 C LEU A 22 -3.671 7.511 -3.791 1.00 0.00 C ATOM 315 O LEU A 22 -4.083 6.392 -4.084 1.00 0.00 O ATOM 316 CB LEU A 22 -4.748 9.599 -4.625 1.00 0.00 C ATOM 317 CG LEU A 22 -6.112 9.457 -5.307 1.00 0.00 C ATOM 318 CD1 LEU A 22 -6.308 8.006 -5.752 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.220 9.850 -4.325 1.00 0.00 C ATOM 0 H LEU A 22 -4.148 10.354 -2.356 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.621 8.193 -3.243 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.613 10.623 -4.276 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.952 9.399 -5.342 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.155 10.112 -6.177 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.278 7.902 -6.238 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.520 7.731 -6.453 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.266 7.350 -4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.190 9.749 -4.811 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.181 9.197 -3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.078 10.884 -4.011 1.00 0.00 H new ATOM 331 N ILE A 23 -2.386 7.818 -3.759 1.00 0.00 N ATOM 332 CA ILE A 23 -1.373 6.820 -4.073 1.00 0.00 C ATOM 333 C ILE A 23 -1.434 5.661 -3.080 1.00 0.00 C ATOM 334 O ILE A 23 -1.512 4.500 -3.476 1.00 0.00 O ATOM 335 CB ILE A 23 0.018 7.461 -4.040 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.404 7.914 -5.452 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.055 6.451 -3.532 1.00 0.00 C ATOM 338 CD1 ILE A 23 -0.669 8.855 -6.002 1.00 0.00 C ATOM 0 H ILE A 23 -2.020 8.740 -3.522 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.567 6.431 -5.073 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.004 8.319 -3.368 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.369 8.420 -5.431 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.512 7.048 -6.105 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.039 6.919 -3.513 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.787 6.129 -2.526 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.077 5.587 -4.196 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.392 9.176 -7.006 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.626 8.334 -6.039 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.755 9.727 -5.354 1.00 0.00 H new ATOM 350 N LEU A 24 -1.378 5.986 -1.791 1.00 0.00 N ATOM 351 CA LEU A 24 -1.411 4.968 -0.753 1.00 0.00 C ATOM 352 C LEU A 24 -2.655 4.107 -0.883 1.00 0.00 C ATOM 353 O LEU A 24 -2.638 2.924 -0.555 1.00 0.00 O ATOM 354 CB LEU A 24 -1.389 5.636 0.626 1.00 0.00 C ATOM 355 CG LEU A 24 -0.107 5.249 1.365 1.00 0.00 C ATOM 356 CD1 LEU A 24 -0.020 6.024 2.681 1.00 0.00 C ATOM 357 CD2 LEU A 24 -0.126 3.750 1.657 1.00 0.00 C ATOM 0 H LEU A 24 -1.310 6.943 -1.445 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.534 4.330 -0.866 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.445 6.719 0.517 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.261 5.328 1.204 1.00 0.00 H new ATOM 0 HG LEU A 24 0.757 5.491 0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.894 5.747 3.207 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.009 7.094 2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.883 5.784 3.302 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.786 3.470 2.184 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.990 3.511 2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.188 3.197 0.719 1.00 0.00 H new ATOM 369 N VAL A 25 -3.730 4.708 -1.367 1.00 0.00 N ATOM 370 CA VAL A 25 -4.983 3.984 -1.540 1.00 0.00 C ATOM 371 C VAL A 25 -4.929 3.117 -2.794 1.00 0.00 C ATOM 372 O VAL A 25 -5.307 1.945 -2.764 1.00 0.00 O ATOM 373 CB VAL A 25 -6.150 4.968 -1.644 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.416 4.224 -2.087 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.395 5.609 -0.276 1.00 0.00 C ATOM 0 H VAL A 25 -3.763 5.689 -1.646 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.132 3.341 -0.672 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.908 5.739 -2.375 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.245 4.928 -2.160 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.245 3.762 -3.060 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.659 3.452 -1.357 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.226 6.311 -0.347 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.636 4.834 0.451 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.498 6.140 0.043 1.00 0.00 H new ATOM 385 N LEU A 26 -4.459 3.701 -3.890 1.00 0.00 N ATOM 386 CA LEU A 26 -4.362 2.973 -5.149 1.00 0.00 C ATOM 387 C LEU A 26 -3.439 1.765 -5.005 1.00 0.00 C ATOM 388 O LEU A 26 -3.788 0.654 -5.407 1.00 0.00 O ATOM 389 CB LEU A 26 -3.825 3.896 -6.243 1.00 0.00 C ATOM 390 CG LEU A 26 -4.981 4.364 -7.131 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.507 5.505 -8.034 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.469 3.199 -7.999 1.00 0.00 C ATOM 0 H LEU A 26 -4.141 4.669 -3.933 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.358 2.623 -5.421 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.326 4.755 -5.795 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.081 3.372 -6.843 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.798 4.715 -6.500 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.332 5.836 -8.665 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.164 6.337 -7.419 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.687 5.156 -8.662 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.292 3.535 -8.630 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.651 2.846 -8.627 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.812 2.386 -7.358 1.00 0.00 H new ATOM 404 N ILE A 27 -2.263 1.993 -4.432 1.00 0.00 N ATOM 405 CA ILE A 27 -1.297 0.918 -4.241 1.00 0.00 C ATOM 406 C ILE A 27 -1.821 -0.094 -3.230 1.00 0.00 C ATOM 407 O ILE A 27 -1.730 -1.302 -3.442 1.00 0.00 O ATOM 408 CB ILE A 27 0.036 1.491 -3.758 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.118 0.413 -3.845 1.00 0.00 C ATOM 410 CG2 ILE A 27 -0.102 1.955 -2.310 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.458 0.991 -3.386 1.00 0.00 C ATOM 0 H ILE A 27 -1.957 2.905 -4.094 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.145 0.414 -5.196 1.00 0.00 H new ATOM 0 HB ILE A 27 0.314 2.337 -4.386 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.846 -0.440 -3.223 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.200 0.048 -4.869 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.849 2.363 -1.967 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.872 2.724 -2.246 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.382 1.109 -1.682 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.227 0.221 -3.449 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.731 1.830 -4.026 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.372 1.335 -2.355 1.00 0.00 H new ATOM 423 N SER A 28 -2.367 0.407 -2.126 1.00 0.00 N ATOM 424 CA SER A 28 -2.903 -0.470 -1.093 1.00 0.00 C ATOM 425 C SER A 28 -3.894 -1.462 -1.693 1.00 0.00 C ATOM 426 O SER A 28 -3.849 -2.657 -1.402 1.00 0.00 O ATOM 427 CB SER A 28 -3.598 0.359 -0.014 1.00 0.00 C ATOM 428 OG SER A 28 -2.617 0.924 0.848 1.00 0.00 O ATOM 0 H SER A 28 -2.449 1.404 -1.926 1.00 0.00 H new ATOM 0 HA SER A 28 -2.076 -1.024 -0.649 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.194 1.148 -0.473 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.284 -0.267 0.557 1.00 0.00 H new ATOM 0 HG SER A 28 -2.427 1.844 0.568 1.00 0.00 H new ATOM 434 N LEU A 29 -4.792 -0.954 -2.526 1.00 0.00 N ATOM 435 CA LEU A 29 -5.795 -1.802 -3.157 1.00 0.00 C ATOM 436 C LEU A 29 -5.134 -2.894 -3.986 1.00 0.00 C ATOM 437 O LEU A 29 -5.486 -4.069 -3.878 1.00 0.00 O ATOM 438 CB LEU A 29 -6.709 -0.959 -4.055 1.00 0.00 C ATOM 439 CG LEU A 29 -8.095 -0.826 -3.418 1.00 0.00 C ATOM 440 CD1 LEU A 29 -8.759 -2.203 -3.337 1.00 0.00 C ATOM 441 CD2 LEU A 29 -7.951 -0.241 -2.010 1.00 0.00 C ATOM 0 H LEU A 29 -4.847 0.033 -2.779 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.389 -2.269 -2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.273 0.029 -4.206 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.795 -1.423 -5.038 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.713 -0.165 -4.026 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.745 -2.105 -2.883 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.861 -2.618 -4.340 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.145 -2.868 -2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.936 -0.145 -1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.333 -0.902 -1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.482 0.741 -2.070 1.00 0.00 H new ATOM 453 N LEU A 30 -4.175 -2.499 -4.814 1.00 0.00 N ATOM 454 CA LEU A 30 -3.471 -3.455 -5.658 1.00 0.00 C ATOM 455 C LEU A 30 -2.726 -4.475 -4.804 1.00 0.00 C ATOM 456 O LEU A 30 -2.732 -5.666 -5.102 1.00 0.00 O ATOM 457 CB LEU A 30 -2.480 -2.719 -6.559 1.00 0.00 C ATOM 458 CG LEU A 30 -2.127 -3.600 -7.761 1.00 0.00 C ATOM 459 CD1 LEU A 30 -3.124 -3.343 -8.894 1.00 0.00 C ATOM 460 CD2 LEU A 30 -0.711 -3.268 -8.246 1.00 0.00 C ATOM 0 H LEU A 30 -3.869 -1.532 -4.919 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.202 -3.979 -6.273 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.912 -1.778 -6.899 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.578 -2.472 -5.999 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.173 -4.648 -7.464 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.872 -3.970 -9.749 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.132 -3.581 -8.553 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.079 -2.294 -9.187 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.463 -3.896 -9.101 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.664 -2.220 -8.540 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.001 -3.452 -7.442 1.00 0.00 H new ATOM 472 N LEU A 31 -2.084 -4.000 -3.742 1.00 0.00 N ATOM 473 CA LEU A 31 -1.338 -4.881 -2.858 1.00 0.00 C ATOM 474 C LEU A 31 -2.235 -5.990 -2.323 1.00 0.00 C ATOM 475 O LEU A 31 -1.835 -7.153 -2.269 1.00 0.00 O ATOM 476 CB LEU A 31 -0.759 -4.078 -1.689 1.00 0.00 C ATOM 477 CG LEU A 31 0.731 -4.390 -1.539 1.00 0.00 C ATOM 478 CD1 LEU A 31 1.294 -3.633 -0.338 1.00 0.00 C ATOM 479 CD2 LEU A 31 0.913 -5.893 -1.324 1.00 0.00 C ATOM 0 H LEU A 31 -2.066 -3.016 -3.476 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.525 -5.333 -3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.902 -3.011 -1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.287 -4.325 -0.768 1.00 0.00 H new ATOM 0 HG LEU A 31 1.260 -4.082 -2.441 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.356 -3.856 -0.232 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.162 -2.562 -0.489 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.767 -3.940 0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.974 -6.119 -1.217 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.384 -6.198 -0.421 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.511 -6.434 -2.181 1.00 0.00 H new ATOM 491 N THR A 32 -3.449 -5.622 -1.926 1.00 0.00 N ATOM 492 CA THR A 32 -4.396 -6.596 -1.396 1.00 0.00 C ATOM 493 C THR A 32 -4.707 -7.661 -2.441 1.00 0.00 C ATOM 494 O THR A 32 -4.619 -8.857 -2.168 1.00 0.00 O ATOM 495 CB THR A 32 -5.691 -5.893 -0.981 1.00 0.00 C ATOM 496 OG1 THR A 32 -5.413 -4.966 0.059 1.00 0.00 O ATOM 497 CG2 THR A 32 -6.702 -6.930 -0.486 1.00 0.00 C ATOM 0 H THR A 32 -3.798 -4.664 -1.961 1.00 0.00 H new ATOM 0 HA THR A 32 -3.948 -7.075 -0.526 1.00 0.00 H new ATOM 0 HB THR A 32 -6.107 -5.364 -1.838 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.919 -4.203 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.623 -6.428 -0.191 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.916 -7.640 -1.285 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.288 -7.462 0.371 1.00 0.00 H new ATOM 505 N VAL A 33 -5.070 -7.221 -3.640 1.00 0.00 N ATOM 506 CA VAL A 33 -5.392 -8.151 -4.718 1.00 0.00 C ATOM 507 C VAL A 33 -4.228 -9.105 -4.969 1.00 0.00 C ATOM 508 O VAL A 33 -4.425 -10.310 -5.127 1.00 0.00 O ATOM 509 CB VAL A 33 -5.703 -7.375 -5.998 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.678 -8.329 -7.195 1.00 0.00 C ATOM 511 CG2 VAL A 33 -7.091 -6.741 -5.884 1.00 0.00 C ATOM 0 H VAL A 33 -5.149 -6.235 -3.890 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.265 -8.733 -4.423 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.955 -6.595 -6.139 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.900 -7.775 -8.107 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.691 -8.783 -7.278 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.426 -9.109 -7.054 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.314 -6.187 -6.796 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -7.837 -7.523 -5.742 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -7.112 -6.061 -5.032 1.00 0.00 H new ATOM 521 N LEU A 34 -3.018 -8.562 -5.006 1.00 0.00 N ATOM 522 CA LEU A 34 -1.830 -9.382 -5.241 1.00 0.00 C ATOM 523 C LEU A 34 -1.676 -10.428 -4.148 1.00 0.00 C ATOM 524 O LEU A 34 -1.505 -11.613 -4.432 1.00 0.00 O ATOM 525 CB LEU A 34 -0.596 -8.490 -5.267 1.00 0.00 C ATOM 526 CG LEU A 34 -0.211 -8.183 -6.724 1.00 0.00 C ATOM 527 CD1 LEU A 34 -1.412 -7.589 -7.462 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.949 -7.185 -6.756 1.00 0.00 C ATOM 0 H LEU A 34 -2.831 -7.568 -4.878 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.940 -9.891 -6.198 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.794 -7.563 -4.730 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.232 -8.983 -4.758 1.00 0.00 H new ATOM 0 HG LEU A 34 0.094 -9.108 -7.213 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.135 -7.373 -8.494 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.236 -8.302 -7.449 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.722 -6.668 -6.969 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.217 -6.972 -7.791 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.648 -6.261 -6.261 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.809 -7.610 -6.239 1.00 0.00 H new ATOM 540 N ALA A 35 -1.741 -9.983 -2.898 1.00 0.00 N ATOM 541 CA ALA A 35 -1.612 -10.892 -1.766 1.00 0.00 C ATOM 542 C ALA A 35 -2.708 -11.949 -1.815 1.00 0.00 C ATOM 543 O ALA A 35 -2.516 -13.083 -1.380 1.00 0.00 O ATOM 544 CB ALA A 35 -1.705 -10.115 -0.452 1.00 0.00 C ATOM 0 H ALA A 35 -1.881 -9.005 -2.644 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.640 -11.382 -1.822 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.607 -10.805 0.386 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.905 -9.376 -0.409 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.669 -9.610 -0.396 1.00 0.00 H new ATOM 550 N LEU A 36 -3.859 -11.560 -2.347 1.00 0.00 N ATOM 551 CA LEU A 36 -4.992 -12.485 -2.445 1.00 0.00 C ATOM 552 C LEU A 36 -4.685 -13.614 -3.425 1.00 0.00 C ATOM 553 O LEU A 36 -4.874 -14.790 -3.112 1.00 0.00 O ATOM 554 CB LEU A 36 -6.248 -11.739 -2.900 1.00 0.00 C ATOM 555 CG LEU A 36 -7.283 -11.736 -1.772 1.00 0.00 C ATOM 556 CD1 LEU A 36 -6.708 -11.012 -0.553 1.00 0.00 C ATOM 557 CD2 LEU A 36 -8.549 -11.014 -2.242 1.00 0.00 C ATOM 0 H LEU A 36 -4.037 -10.625 -2.714 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.165 -12.914 -1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.995 -10.716 -3.177 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.664 -12.216 -3.787 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.528 -12.763 -1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -7.445 -11.010 0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.807 -11.525 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.462 -9.985 -0.822 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -9.286 -11.012 -1.439 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.303 -9.987 -2.512 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.960 -11.529 -3.110 1.00 0.00 H new ATOM 569 N LEU A 37 -4.209 -13.246 -4.607 1.00 0.00 N ATOM 570 CA LEU A 37 -3.875 -14.235 -5.625 1.00 0.00 C ATOM 571 C LEU A 37 -2.718 -15.110 -5.159 1.00 0.00 C ATOM 572 O LEU A 37 -2.732 -16.326 -5.348 1.00 0.00 O ATOM 573 CB LEU A 37 -3.492 -13.534 -6.930 1.00 0.00 C ATOM 574 CG LEU A 37 -4.760 -13.159 -7.699 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.533 -11.843 -8.444 1.00 0.00 C ATOM 576 CD2 LEU A 37 -5.088 -14.263 -8.706 1.00 0.00 C ATOM 0 H LEU A 37 -4.046 -12.278 -4.884 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.749 -14.864 -5.794 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.906 -12.640 -6.717 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.866 -14.188 -7.537 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.589 -13.044 -7.001 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.436 -11.575 -8.992 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.296 -11.056 -7.728 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.705 -11.959 -9.143 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.991 -13.998 -9.255 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.259 -14.376 -9.404 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.248 -15.202 -8.177 1.00 0.00 H new ATOM 588 N SER A 38 -1.719 -14.482 -4.545 1.00 0.00 N ATOM 589 CA SER A 38 -0.557 -15.217 -4.055 1.00 0.00 C ATOM 590 C SER A 38 -0.992 -16.336 -3.114 1.00 0.00 C ATOM 591 O SER A 38 -0.543 -17.476 -3.241 1.00 0.00 O ATOM 592 CB SER A 38 0.387 -14.268 -3.315 1.00 0.00 C ATOM 593 OG SER A 38 1.105 -14.995 -2.327 1.00 0.00 O ATOM 0 H SER A 38 -1.690 -13.476 -4.376 1.00 0.00 H new ATOM 0 HA SER A 38 -0.039 -15.653 -4.909 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.080 -13.805 -4.018 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.180 -13.462 -2.849 1.00 0.00 H new ATOM 0 HG SER A 38 1.712 -14.390 -1.852 1.00 0.00 H new ATOM 599 N HIS A 39 -1.873 -16.005 -2.173 1.00 0.00 N ATOM 600 CA HIS A 39 -2.365 -16.992 -1.219 1.00 0.00 C ATOM 601 C HIS A 39 -3.208 -18.048 -1.930 1.00 0.00 C ATOM 602 O HIS A 39 -3.104 -19.241 -1.639 1.00 0.00 O ATOM 603 CB HIS A 39 -3.204 -16.307 -0.143 1.00 0.00 C ATOM 604 CG HIS A 39 -3.817 -17.349 0.753 1.00 0.00 C ATOM 605 ND1 HIS A 39 -3.438 -18.682 0.707 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.787 -17.269 1.721 1.00 0.00 C ATOM 607 CE1 HIS A 39 -4.168 -19.343 1.623 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.007 -18.528 2.270 1.00 0.00 N ATOM 0 H HIS A 39 -2.258 -15.068 -2.052 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.508 -17.479 -0.753 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.582 -15.629 0.442 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.985 -15.704 -0.605 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -2.734 -19.088 0.091 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -5.302 -16.365 2.012 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.086 -20.403 1.813 1.00 0.00 H new ATOM 616 N ARG A 40 -4.044 -17.600 -2.862 1.00 0.00 N ATOM 617 CA ARG A 40 -4.903 -18.514 -3.608 1.00 0.00 C ATOM 618 C ARG A 40 -4.063 -19.505 -4.407 1.00 0.00 C ATOM 619 O ARG A 40 -4.376 -20.695 -4.458 1.00 0.00 O ATOM 620 CB ARG A 40 -5.806 -17.725 -4.558 1.00 0.00 C ATOM 621 CG ARG A 40 -6.818 -16.914 -3.745 1.00 0.00 C ATOM 622 CD ARG A 40 -8.204 -17.550 -3.876 1.00 0.00 C ATOM 623 NE ARG A 40 -9.121 -16.968 -2.901 1.00 0.00 N ATOM 624 CZ ARG A 40 -9.660 -15.771 -3.098 1.00 0.00 C ATOM 625 NH1 ARG A 40 -9.374 -15.092 -4.174 1.00 0.00 N ATOM 626 NH2 ARG A 40 -10.478 -15.272 -2.211 1.00 0.00 N ATOM 0 H ARG A 40 -4.145 -16.618 -3.117 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.519 -19.066 -2.898 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.206 -17.060 -5.179 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.327 -18.406 -5.231 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.518 -16.883 -2.698 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.844 -15.884 -4.100 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.589 -17.396 -4.884 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.134 -18.627 -3.722 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.351 -17.489 -2.055 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.734 -15.480 -4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.790 -14.173 -4.322 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.702 -15.802 -1.369 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.893 -14.352 -2.360 1.00 0.00 H new ATOM 640 N ARG A 41 -2.998 -19.008 -5.028 1.00 0.00 N ATOM 641 CA ARG A 41 -2.122 -19.861 -5.820 1.00 0.00 C ATOM 642 C ARG A 41 -1.450 -20.906 -4.933 1.00 0.00 C ATOM 643 O ARG A 41 -1.423 -22.089 -5.264 1.00 0.00 O ATOM 644 CB ARG A 41 -1.053 -19.013 -6.506 1.00 0.00 C ATOM 645 CG ARG A 41 -0.752 -19.587 -7.892 1.00 0.00 C ATOM 646 CD ARG A 41 0.500 -18.921 -8.471 1.00 0.00 C ATOM 647 NE ARG A 41 0.199 -18.316 -9.762 1.00 0.00 N ATOM 648 CZ ARG A 41 0.269 -19.020 -10.887 1.00 0.00 C ATOM 649 NH1 ARG A 41 0.612 -20.278 -10.848 1.00 0.00 N ATOM 650 NH2 ARG A 41 -0.003 -18.454 -12.029 1.00 0.00 N ATOM 0 H ARG A 41 -2.723 -18.026 -4.998 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.723 -20.370 -6.574 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.395 -17.982 -6.595 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.145 -18.997 -5.903 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.603 -20.665 -7.824 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.601 -19.424 -8.555 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.867 -18.160 -7.782 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.294 -19.659 -8.584 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.071 -17.333 -9.803 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.826 -20.721 -9.954 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.666 -20.819 -11.711 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.270 -17.470 -12.060 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.051 -18.995 -12.892 1.00 0.00 H new ATOM 664 N THR A 42 -0.912 -20.456 -3.803 1.00 0.00 N ATOM 665 CA THR A 42 -0.242 -21.363 -2.875 1.00 0.00 C ATOM 666 C THR A 42 -1.171 -22.513 -2.497 1.00 0.00 C ATOM 667 O THR A 42 -0.753 -23.669 -2.446 1.00 0.00 O ATOM 668 CB THR A 42 0.175 -20.606 -1.614 1.00 0.00 C ATOM 669 OG1 THR A 42 -0.503 -19.362 -1.571 1.00 0.00 O ATOM 670 CG2 THR A 42 1.685 -20.365 -1.633 1.00 0.00 C ATOM 0 H THR A 42 -0.926 -19.479 -3.509 1.00 0.00 H new ATOM 0 HA THR A 42 0.645 -21.768 -3.363 1.00 0.00 H new ATOM 0 HB THR A 42 -0.083 -21.195 -0.734 1.00 0.00 H new ATOM 0 HG1 THR A 42 -0.058 -18.726 -2.169 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.979 -19.825 -0.733 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.206 -21.322 -1.668 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.948 -19.776 -2.511 1.00 0.00 H new ATOM 678 N LEU A 43 -2.432 -22.186 -2.236 1.00 0.00 N ATOM 679 CA LEU A 43 -3.409 -23.202 -1.864 1.00 0.00 C ATOM 680 C LEU A 43 -3.605 -24.197 -3.003 1.00 0.00 C ATOM 681 O LEU A 43 -3.519 -25.409 -2.804 1.00 0.00 O ATOM 682 CB LEU A 43 -4.747 -22.540 -1.523 1.00 0.00 C ATOM 683 CG LEU A 43 -5.240 -23.049 -0.166 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.566 -22.370 0.182 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.446 -24.565 -0.233 1.00 0.00 C ATOM 0 H LEU A 43 -2.799 -21.235 -2.275 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.037 -23.737 -0.990 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.632 -21.456 -1.496 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.482 -22.764 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.500 -22.816 0.600 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.918 -22.732 1.148 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.421 -21.291 0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.306 -22.603 -0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.797 -24.928 0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.186 -24.798 -0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.502 -25.050 -0.481 1.00 0.00 H new