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 Single : A 19 THR OG1 : rot 180:sc= 0.00129 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -77:sc= 0.78 USER MOD Single : A 32 THR OG1 : rot 85:sc= 1.05 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -1.38! C(o=-1.4!,f=-4.6!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0104 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -4.289 18.308 -2.031 1.00 0.00 N ATOM 212 CA LEU A 16 -2.960 17.757 -1.784 1.00 0.00 C ATOM 213 C LEU A 16 -3.060 16.445 -1.014 1.00 0.00 C ATOM 214 O LEU A 16 -2.532 15.419 -1.446 1.00 0.00 O ATOM 215 CB LEU A 16 -2.122 18.757 -0.983 1.00 0.00 C ATOM 216 CG LEU A 16 -2.038 20.082 -1.743 1.00 0.00 C ATOM 217 CD1 LEU A 16 -2.101 21.245 -0.752 1.00 0.00 C ATOM 218 CD2 LEU A 16 -0.719 20.141 -2.515 1.00 0.00 C ATOM 0 HA LEU A 16 -2.481 17.567 -2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.568 18.917 -0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.122 18.358 -0.817 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.873 20.155 -2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.041 22.189 -1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.040 21.202 -0.200 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.267 21.174 -0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.657 21.084 -3.057 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.115 20.068 -1.817 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.674 19.312 -3.222 1.00 0.00 H new ATOM 230 N ILE A 17 -3.748 16.482 0.122 1.00 0.00 N ATOM 231 CA ILE A 17 -3.914 15.286 0.941 1.00 0.00 C ATOM 232 C ILE A 17 -4.594 14.187 0.134 1.00 0.00 C ATOM 233 O ILE A 17 -4.260 13.011 0.268 1.00 0.00 O ATOM 234 CB ILE A 17 -4.756 15.613 2.176 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.925 16.459 3.146 1.00 0.00 C ATOM 236 CG2 ILE A 17 -5.179 14.315 2.868 1.00 0.00 C ATOM 237 CD1 ILE A 17 -4.833 17.014 4.246 1.00 0.00 C ATOM 0 H ILE A 17 -4.196 17.319 0.495 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.931 14.938 1.257 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.644 16.167 1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.132 15.854 3.585 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.443 17.277 2.611 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.779 14.550 3.747 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.768 13.710 2.178 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.292 13.759 3.172 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.242 17.616 4.936 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.610 17.633 3.798 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.294 16.188 4.788 1.00 0.00 H new ATOM 249 N LEU A 18 -5.551 14.578 -0.701 1.00 0.00 N ATOM 250 CA LEU A 18 -6.271 13.610 -1.525 1.00 0.00 C ATOM 251 C LEU A 18 -5.314 12.907 -2.478 1.00 0.00 C ATOM 252 O LEU A 18 -5.393 11.695 -2.663 1.00 0.00 O ATOM 253 CB LEU A 18 -7.364 14.321 -2.327 1.00 0.00 C ATOM 254 CG LEU A 18 -8.737 13.849 -1.847 1.00 0.00 C ATOM 255 CD1 LEU A 18 -9.828 14.691 -2.513 1.00 0.00 C ATOM 256 CD2 LEU A 18 -8.932 12.375 -2.218 1.00 0.00 C ATOM 0 H LEU A 18 -5.845 15.547 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.726 12.867 -0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.276 15.401 -2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.246 14.110 -3.390 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.800 13.962 -0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.807 14.355 -2.171 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.691 15.739 -2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.764 14.579 -3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.911 12.040 -1.875 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.868 12.261 -3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.156 11.775 -1.743 1.00 0.00 H new ATOM 268 N THR A 19 -4.415 13.675 -3.082 1.00 0.00 N ATOM 269 CA THR A 19 -3.450 13.112 -4.021 1.00 0.00 C ATOM 270 C THR A 19 -2.561 12.087 -3.328 1.00 0.00 C ATOM 271 O THR A 19 -2.433 10.950 -3.787 1.00 0.00 O ATOM 272 CB THR A 19 -2.579 14.229 -4.604 1.00 0.00 C ATOM 273 OG1 THR A 19 -3.409 15.297 -5.040 1.00 0.00 O ATOM 274 CG2 THR A 19 -1.777 13.688 -5.789 1.00 0.00 C ATOM 0 H THR A 19 -4.333 14.682 -2.941 1.00 0.00 H new ATOM 0 HA THR A 19 -3.999 12.618 -4.823 1.00 0.00 H new ATOM 0 HB THR A 19 -1.893 14.591 -3.839 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.853 16.013 -5.412 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.158 14.484 -6.203 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.140 12.870 -5.454 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.461 13.325 -6.556 1.00 0.00 H new ATOM 282 N LEU A 20 -1.952 12.490 -2.219 1.00 0.00 N ATOM 283 CA LEU A 20 -1.076 11.594 -1.471 1.00 0.00 C ATOM 284 C LEU A 20 -1.855 10.393 -0.949 1.00 0.00 C ATOM 285 O LEU A 20 -1.359 9.267 -0.957 1.00 0.00 O ATOM 286 CB LEU A 20 -0.438 12.344 -0.300 1.00 0.00 C ATOM 287 CG LEU A 20 1.029 12.638 -0.616 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.128 13.382 -1.949 1.00 0.00 C ATOM 289 CD2 LEU A 20 1.625 13.506 0.495 1.00 0.00 C ATOM 0 H LEU A 20 -2.047 13.424 -1.820 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.294 11.238 -2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.974 13.275 -0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.512 11.748 0.610 1.00 0.00 H new ATOM 0 HG LEU A 20 1.580 11.700 -0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.174 13.591 -2.172 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.703 12.766 -2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.577 14.320 -1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.671 13.716 0.271 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.072 14.443 0.561 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.557 12.977 1.446 1.00 0.00 H new ATOM 301 N SER A 21 -3.079 10.641 -0.499 1.00 0.00 N ATOM 302 CA SER A 21 -3.921 9.572 0.023 1.00 0.00 C ATOM 303 C SER A 21 -4.232 8.555 -1.069 1.00 0.00 C ATOM 304 O SER A 21 -4.048 7.354 -0.881 1.00 0.00 O ATOM 305 CB SER A 21 -5.227 10.153 0.567 1.00 0.00 C ATOM 306 OG SER A 21 -6.148 9.096 0.806 1.00 0.00 O ATOM 0 H SER A 21 -3.508 11.566 -0.485 1.00 0.00 H new ATOM 0 HA SER A 21 -3.383 9.072 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.038 10.702 1.490 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.647 10.863 -0.145 1.00 0.00 H new ATOM 0 HG SER A 21 -6.986 9.465 1.156 1.00 0.00 H new ATOM 312 N LEU A 22 -4.704 9.045 -2.211 1.00 0.00 N ATOM 313 CA LEU A 22 -5.040 8.167 -3.326 1.00 0.00 C ATOM 314 C LEU A 22 -3.834 7.327 -3.731 1.00 0.00 C ATOM 315 O LEU A 22 -3.980 6.172 -4.133 1.00 0.00 O ATOM 316 CB LEU A 22 -5.509 8.997 -4.523 1.00 0.00 C ATOM 317 CG LEU A 22 -6.993 8.729 -4.781 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.810 9.140 -3.555 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.454 9.541 -5.996 1.00 0.00 C ATOM 0 H LEU A 22 -4.861 10.037 -2.388 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.842 7.501 -3.008 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.349 10.057 -4.329 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.924 8.743 -5.407 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.140 7.666 -4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.867 8.948 -3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.483 8.563 -2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.663 10.202 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.511 9.351 -6.181 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.305 10.603 -5.802 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.874 9.247 -6.871 1.00 0.00 H new ATOM 331 N ILE A 23 -2.647 7.913 -3.624 1.00 0.00 N ATOM 332 CA ILE A 23 -1.427 7.205 -3.985 1.00 0.00 C ATOM 333 C ILE A 23 -1.210 6.008 -3.064 1.00 0.00 C ATOM 334 O ILE A 23 -1.178 4.863 -3.516 1.00 0.00 O ATOM 335 CB ILE A 23 -0.228 8.154 -3.884 1.00 0.00 C ATOM 336 CG1 ILE A 23 -0.078 8.925 -5.199 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.047 7.348 -3.620 1.00 0.00 C ATOM 338 CD1 ILE A 23 0.723 10.205 -4.954 1.00 0.00 C ATOM 0 H ILE A 23 -2.505 8.867 -3.293 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.524 6.846 -5.010 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.389 8.854 -3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.426 8.305 -5.941 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.060 9.170 -5.603 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.898 8.026 -3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.942 6.797 -2.685 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.210 6.646 -4.438 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.829 10.753 -5.890 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.201 10.827 -4.227 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.710 9.948 -4.570 1.00 0.00 H new ATOM 350 N LEU A 24 -1.046 6.281 -1.771 1.00 0.00 N ATOM 351 CA LEU A 24 -0.821 5.219 -0.800 1.00 0.00 C ATOM 352 C LEU A 24 -1.971 4.222 -0.823 1.00 0.00 C ATOM 353 O LEU A 24 -1.766 3.023 -0.645 1.00 0.00 O ATOM 354 CB LEU A 24 -0.687 5.816 0.603 1.00 0.00 C ATOM 355 CG LEU A 24 0.760 6.255 0.837 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.794 7.366 1.889 1.00 0.00 C ATOM 357 CD2 LEU A 24 1.581 5.063 1.330 1.00 0.00 C ATOM 0 H LEU A 24 -1.065 7.221 -1.376 1.00 0.00 H new ATOM 0 HA LEU A 24 0.100 4.699 -1.063 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.358 6.668 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.980 5.080 1.352 1.00 0.00 H new ATOM 0 HG LEU A 24 1.181 6.626 -0.097 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.825 7.678 2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.209 8.217 1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.372 6.996 2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.612 5.375 1.497 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.159 4.692 2.264 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.558 4.271 0.581 1.00 0.00 H new ATOM 369 N VAL A 25 -3.176 4.727 -1.053 1.00 0.00 N ATOM 370 CA VAL A 25 -4.357 3.870 -1.100 1.00 0.00 C ATOM 371 C VAL A 25 -4.229 2.849 -2.225 1.00 0.00 C ATOM 372 O VAL A 25 -4.380 1.651 -2.005 1.00 0.00 O ATOM 373 CB VAL A 25 -5.611 4.717 -1.318 1.00 0.00 C ATOM 374 CG1 VAL A 25 -6.803 3.802 -1.608 1.00 0.00 C ATOM 375 CG2 VAL A 25 -5.896 5.541 -0.061 1.00 0.00 C ATOM 0 H VAL A 25 -3.363 5.718 -1.209 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.438 3.342 -0.150 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.453 5.386 -2.164 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.697 4.407 -1.763 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.602 3.215 -2.504 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.961 3.131 -0.763 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.790 6.145 -0.217 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.053 4.872 0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.048 6.194 0.146 1.00 0.00 H new ATOM 385 N LEU A 26 -3.943 3.333 -3.430 1.00 0.00 N ATOM 386 CA LEU A 26 -3.796 2.452 -4.582 1.00 0.00 C ATOM 387 C LEU A 26 -2.609 1.514 -4.392 1.00 0.00 C ATOM 388 O LEU A 26 -2.699 0.320 -4.673 1.00 0.00 O ATOM 389 CB LEU A 26 -3.595 3.282 -5.852 1.00 0.00 C ATOM 390 CG LEU A 26 -4.616 2.855 -6.908 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.418 3.685 -8.176 1.00 0.00 C ATOM 392 CD2 LEU A 26 -4.422 1.373 -7.233 1.00 0.00 C ATOM 0 H LEU A 26 -3.809 4.324 -3.633 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.703 1.856 -4.677 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.710 4.343 -5.628 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.583 3.144 -6.233 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.624 3.015 -6.524 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.146 3.380 -8.928 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.556 4.741 -7.945 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.411 3.527 -8.561 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.149 1.067 -7.985 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.414 1.213 -7.616 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.564 0.781 -6.329 1.00 0.00 H new ATOM 404 N ILE A 27 -1.500 2.062 -3.909 1.00 0.00 N ATOM 405 CA ILE A 27 -0.301 1.265 -3.683 1.00 0.00 C ATOM 406 C ILE A 27 -0.587 0.136 -2.698 1.00 0.00 C ATOM 407 O ILE A 27 -0.308 -1.031 -2.976 1.00 0.00 O ATOM 408 CB ILE A 27 0.820 2.149 -3.133 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.432 2.965 -4.275 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.901 1.271 -2.497 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.367 4.031 -3.701 1.00 0.00 C ATOM 0 H ILE A 27 -1.406 3.049 -3.668 1.00 0.00 H new ATOM 0 HA ILE A 27 0.010 0.834 -4.635 1.00 0.00 H new ATOM 0 HB ILE A 27 0.413 2.824 -2.380 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.983 2.309 -4.949 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.644 3.436 -4.862 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.699 1.902 -2.106 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.466 0.690 -1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.309 0.595 -3.248 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.802 4.611 -4.515 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.803 4.694 -3.044 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.163 3.549 -3.134 1.00 0.00 H new ATOM 423 N SER A 28 -1.144 0.493 -1.544 1.00 0.00 N ATOM 424 CA SER A 28 -1.462 -0.501 -0.523 1.00 0.00 C ATOM 425 C SER A 28 -2.447 -1.533 -1.064 1.00 0.00 C ATOM 426 O SER A 28 -2.354 -2.720 -0.748 1.00 0.00 O ATOM 427 CB SER A 28 -2.062 0.185 0.703 1.00 0.00 C ATOM 428 OG SER A 28 -3.253 0.864 0.327 1.00 0.00 O ATOM 0 H SER A 28 -1.382 1.453 -1.294 1.00 0.00 H new ATOM 0 HA SER A 28 -0.541 -1.010 -0.241 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.279 -0.552 1.476 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.346 0.890 1.126 1.00 0.00 H new ATOM 0 HG SER A 28 -3.023 1.698 -0.133 1.00 0.00 H new ATOM 434 N LEU A 29 -3.387 -1.073 -1.882 1.00 0.00 N ATOM 435 CA LEU A 29 -4.385 -1.965 -2.461 1.00 0.00 C ATOM 436 C LEU A 29 -3.732 -2.931 -3.444 1.00 0.00 C ATOM 437 O LEU A 29 -3.975 -4.135 -3.401 1.00 0.00 O ATOM 438 CB LEU A 29 -5.461 -1.150 -3.181 1.00 0.00 C ATOM 439 CG LEU A 29 -6.761 -1.952 -3.234 1.00 0.00 C ATOM 440 CD1 LEU A 29 -7.627 -1.602 -2.023 1.00 0.00 C ATOM 441 CD2 LEU A 29 -7.519 -1.609 -4.518 1.00 0.00 C ATOM 0 H LEU A 29 -3.479 -0.095 -2.158 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.844 -2.538 -1.655 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.625 -0.206 -2.661 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.131 -0.905 -4.191 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.531 -3.017 -3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.554 -2.174 -2.061 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.088 -1.845 -1.108 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.857 -0.537 -2.036 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.446 -2.181 -4.557 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.749 -0.544 -4.531 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.903 -1.858 -5.382 1.00 0.00 H new ATOM 453 N LEU A 30 -2.896 -2.394 -4.327 1.00 0.00 N ATOM 454 CA LEU A 30 -2.209 -3.220 -5.313 1.00 0.00 C ATOM 455 C LEU A 30 -1.387 -4.302 -4.622 1.00 0.00 C ATOM 456 O LEU A 30 -1.304 -5.431 -5.104 1.00 0.00 O ATOM 457 CB LEU A 30 -1.291 -2.350 -6.174 1.00 0.00 C ATOM 458 CG LEU A 30 -1.165 -2.962 -7.571 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.298 -2.443 -8.459 1.00 0.00 C ATOM 460 CD2 LEU A 30 0.181 -2.568 -8.179 1.00 0.00 C ATOM 0 H LEU A 30 -2.679 -1.399 -4.380 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.957 -3.696 -5.947 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.692 -1.339 -6.244 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.308 -2.272 -5.710 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.228 -4.048 -7.500 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.209 -2.878 -9.454 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.258 -2.723 -8.025 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.235 -1.357 -8.531 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.272 -3.003 -9.174 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.244 -1.482 -8.251 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.988 -2.937 -7.546 1.00 0.00 H new ATOM 472 N LEU A 31 -0.786 -3.951 -3.488 1.00 0.00 N ATOM 473 CA LEU A 31 0.024 -4.903 -2.737 1.00 0.00 C ATOM 474 C LEU A 31 -0.849 -6.025 -2.184 1.00 0.00 C ATOM 475 O LEU A 31 -0.509 -7.204 -2.301 1.00 0.00 O ATOM 476 CB LEU A 31 0.736 -4.189 -1.588 1.00 0.00 C ATOM 477 CG LEU A 31 1.506 -5.210 -0.749 1.00 0.00 C ATOM 478 CD1 LEU A 31 2.912 -4.685 -0.466 1.00 0.00 C ATOM 479 CD2 LEU A 31 0.770 -5.436 0.573 1.00 0.00 C ATOM 0 H LEU A 31 -0.844 -3.021 -3.072 1.00 0.00 H new ATOM 0 HA LEU A 31 0.766 -5.334 -3.409 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.420 -3.437 -1.982 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.010 -3.665 -0.966 1.00 0.00 H new ATOM 0 HG LEU A 31 1.576 -6.151 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.459 -5.414 0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.436 -4.522 -1.408 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.846 -3.744 0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.316 -6.163 1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.702 -4.494 1.117 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.233 -5.812 0.371 1.00 0.00 H new ATOM 491 N THR A 32 -1.971 -5.652 -1.577 1.00 0.00 N ATOM 492 CA THR A 32 -2.882 -6.637 -1.009 1.00 0.00 C ATOM 493 C THR A 32 -3.481 -7.503 -2.108 1.00 0.00 C ATOM 494 O THR A 32 -3.666 -8.703 -1.931 1.00 0.00 O ATOM 495 CB THR A 32 -4.004 -5.931 -0.244 1.00 0.00 C ATOM 496 OG1 THR A 32 -3.466 -4.820 0.461 1.00 0.00 O ATOM 497 CG2 THR A 32 -4.642 -6.905 0.747 1.00 0.00 C ATOM 0 H THR A 32 -2.269 -4.683 -1.467 1.00 0.00 H new ATOM 0 HA THR A 32 -2.321 -7.273 -0.324 1.00 0.00 H new ATOM 0 HB THR A 32 -4.762 -5.585 -0.947 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.420 -4.045 -0.137 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.441 -6.400 1.291 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.054 -7.757 0.206 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.887 -7.253 1.452 1.00 0.00 H new ATOM 505 N VAL A 33 -3.779 -6.888 -3.247 1.00 0.00 N ATOM 506 CA VAL A 33 -4.357 -7.615 -4.371 1.00 0.00 C ATOM 507 C VAL A 33 -3.442 -8.757 -4.796 1.00 0.00 C ATOM 508 O VAL A 33 -3.887 -9.896 -4.958 1.00 0.00 O ATOM 509 CB VAL A 33 -4.569 -6.666 -5.553 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.035 -7.464 -6.774 1.00 0.00 C ATOM 511 CG2 VAL A 33 -5.632 -5.629 -5.188 1.00 0.00 C ATOM 0 H VAL A 33 -3.631 -5.893 -3.416 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.316 -8.028 -4.058 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.631 -6.162 -5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.186 -6.787 -7.615 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.279 -8.204 -7.035 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.973 -7.969 -6.542 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.784 -4.952 -6.029 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -6.569 -6.135 -4.955 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.302 -5.060 -4.319 1.00 0.00 H new ATOM 521 N LEU A 34 -2.162 -8.448 -4.984 1.00 0.00 N ATOM 522 CA LEU A 34 -1.198 -9.462 -5.401 1.00 0.00 C ATOM 523 C LEU A 34 -1.081 -10.564 -4.353 1.00 0.00 C ATOM 524 O LEU A 34 -1.188 -11.746 -4.673 1.00 0.00 O ATOM 525 CB LEU A 34 0.171 -8.817 -5.609 1.00 0.00 C ATOM 526 CG LEU A 34 0.127 -7.901 -6.837 1.00 0.00 C ATOM 527 CD1 LEU A 34 1.110 -6.744 -6.652 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.515 -8.702 -8.083 1.00 0.00 C ATOM 0 H LEU A 34 -1.771 -7.515 -4.856 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.547 -9.902 -6.335 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.452 -8.244 -4.725 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.930 -9.587 -5.744 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.881 -7.504 -6.955 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.076 -6.095 -7.527 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.837 -6.173 -5.765 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.119 -7.139 -6.532 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.484 -8.052 -8.958 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.523 -9.099 -7.961 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.186 -9.526 -8.219 1.00 0.00 H new ATOM 540 N ALA A 35 -0.864 -10.165 -3.106 1.00 0.00 N ATOM 541 CA ALA A 35 -0.733 -11.129 -2.018 1.00 0.00 C ATOM 542 C ALA A 35 -1.963 -12.029 -1.952 1.00 0.00 C ATOM 543 O ALA A 35 -1.865 -13.196 -1.578 1.00 0.00 O ATOM 544 CB ALA A 35 -0.561 -10.396 -0.688 1.00 0.00 C ATOM 0 H ALA A 35 -0.775 -9.189 -2.823 1.00 0.00 H new ATOM 0 HA ALA A 35 0.146 -11.746 -2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.464 -11.123 0.118 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.335 -9.776 -0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.431 -9.765 -0.505 1.00 0.00 H new ATOM 550 N LEU A 36 -3.108 -11.473 -2.316 1.00 0.00 N ATOM 551 CA LEU A 36 -4.355 -12.238 -2.292 1.00 0.00 C ATOM 552 C LEU A 36 -4.348 -13.317 -3.368 1.00 0.00 C ATOM 553 O LEU A 36 -4.636 -14.484 -3.095 1.00 0.00 O ATOM 554 CB LEU A 36 -5.548 -11.304 -2.513 1.00 0.00 C ATOM 555 CG LEU A 36 -6.458 -11.336 -1.284 1.00 0.00 C ATOM 556 CD1 LEU A 36 -7.563 -10.290 -1.436 1.00 0.00 C ATOM 557 CD2 LEU A 36 -7.089 -12.726 -1.153 1.00 0.00 C ATOM 0 H LEU A 36 -3.205 -10.507 -2.629 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.442 -12.716 -1.316 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.199 -10.287 -2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.104 -11.611 -3.398 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.870 -11.116 -0.393 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.210 -10.314 -0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.117 -9.300 -1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.151 -10.509 -2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.738 -12.750 -0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.675 -12.945 -2.045 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.303 -13.473 -1.043 1.00 0.00 H new ATOM 569 N LEU A 37 -4.023 -12.920 -4.592 1.00 0.00 N ATOM 570 CA LEU A 37 -3.985 -13.861 -5.706 1.00 0.00 C ATOM 571 C LEU A 37 -2.938 -14.942 -5.460 1.00 0.00 C ATOM 572 O LEU A 37 -3.174 -16.120 -5.728 1.00 0.00 O ATOM 573 CB LEU A 37 -3.658 -13.120 -7.005 1.00 0.00 C ATOM 574 CG LEU A 37 -4.951 -12.822 -7.766 1.00 0.00 C ATOM 575 CD1 LEU A 37 -4.723 -11.657 -8.728 1.00 0.00 C ATOM 576 CD2 LEU A 37 -5.371 -14.063 -8.558 1.00 0.00 C ATOM 0 H LEU A 37 -3.783 -11.960 -4.838 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.964 -14.332 -5.792 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.133 -12.191 -6.783 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.992 -13.723 -7.622 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.736 -12.557 -7.058 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.645 -11.446 -9.269 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.423 -10.773 -8.165 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.938 -11.919 -9.437 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.292 -13.853 -9.101 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.585 -14.327 -9.265 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.535 -14.894 -7.872 1.00 0.00 H new ATOM 588 N SER A 38 -1.781 -14.535 -4.951 1.00 0.00 N ATOM 589 CA SER A 38 -0.705 -15.479 -4.676 1.00 0.00 C ATOM 590 C SER A 38 -1.137 -16.500 -3.628 1.00 0.00 C ATOM 591 O SER A 38 -0.916 -17.700 -3.786 1.00 0.00 O ATOM 592 CB SER A 38 0.533 -14.732 -4.184 1.00 0.00 C ATOM 593 OG SER A 38 1.105 -14.008 -5.266 1.00 0.00 O ATOM 0 H SER A 38 -1.565 -13.565 -4.722 1.00 0.00 H new ATOM 0 HA SER A 38 -0.467 -16.006 -5.600 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.264 -14.050 -3.377 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.259 -15.436 -3.778 1.00 0.00 H new ATOM 0 HG SER A 38 1.899 -13.526 -4.954 1.00 0.00 H new ATOM 599 N HIS A 39 -1.750 -16.014 -2.554 1.00 0.00 N ATOM 600 CA HIS A 39 -2.206 -16.892 -1.484 1.00 0.00 C ATOM 601 C HIS A 39 -3.146 -17.961 -2.032 1.00 0.00 C ATOM 602 O HIS A 39 -2.968 -19.151 -1.770 1.00 0.00 O ATOM 603 CB HIS A 39 -2.930 -16.074 -0.411 1.00 0.00 C ATOM 604 CG HIS A 39 -3.116 -16.918 0.820 1.00 0.00 C ATOM 605 ND1 HIS A 39 -3.512 -18.243 0.755 1.00 0.00 N ATOM 606 CD2 HIS A 39 -2.966 -16.637 2.157 1.00 0.00 C ATOM 607 CE1 HIS A 39 -3.586 -18.709 2.016 1.00 0.00 C ATOM 608 NE2 HIS A 39 -3.263 -17.770 2.909 1.00 0.00 N ATOM 0 H HIS A 39 -1.941 -15.024 -2.402 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.336 -17.380 -1.044 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.354 -15.181 -0.169 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.897 -15.738 -0.785 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -3.712 -18.771 -0.095 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.664 -15.683 2.562 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.871 -19.718 2.274 1.00 0.00 H new ATOM 616 N ARG A 40 -4.150 -17.528 -2.786 1.00 0.00 N ATOM 617 CA ARG A 40 -5.118 -18.454 -3.361 1.00 0.00 C ATOM 618 C ARG A 40 -4.429 -19.413 -4.328 1.00 0.00 C ATOM 619 O ARG A 40 -4.831 -20.570 -4.462 1.00 0.00 O ATOM 620 CB ARG A 40 -6.210 -17.681 -4.099 1.00 0.00 C ATOM 621 CG ARG A 40 -6.888 -16.702 -3.133 1.00 0.00 C ATOM 622 CD ARG A 40 -8.144 -17.345 -2.547 1.00 0.00 C ATOM 623 NE ARG A 40 -8.808 -16.419 -1.638 1.00 0.00 N ATOM 624 CZ ARG A 40 -10.059 -16.627 -1.240 1.00 0.00 C ATOM 625 NH1 ARG A 40 -10.713 -17.673 -1.662 1.00 0.00 N ATOM 626 NH2 ARG A 40 -10.634 -15.783 -0.427 1.00 0.00 N ATOM 0 H ARG A 40 -4.314 -16.547 -3.012 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.567 -19.029 -2.551 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.780 -17.138 -4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.946 -18.373 -4.508 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.200 -16.430 -2.333 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.149 -15.782 -3.656 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.825 -17.628 -3.350 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.879 -18.259 -2.016 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.304 -15.598 -1.302 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.265 -18.332 -2.298 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.673 -17.832 -1.356 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.123 -14.964 -0.097 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.594 -15.943 -0.122 1.00 0.00 H new ATOM 640 N ARG A 41 -3.392 -18.926 -4.998 1.00 0.00 N ATOM 641 CA ARG A 41 -2.655 -19.749 -5.949 1.00 0.00 C ATOM 642 C ARG A 41 -1.915 -20.870 -5.226 1.00 0.00 C ATOM 643 O ARG A 41 -1.922 -22.017 -5.672 1.00 0.00 O ATOM 644 CB ARG A 41 -1.656 -18.886 -6.722 1.00 0.00 C ATOM 645 CG ARG A 41 -2.094 -18.776 -8.185 1.00 0.00 C ATOM 646 CD ARG A 41 -1.326 -17.644 -8.864 1.00 0.00 C ATOM 647 NE ARG A 41 -1.657 -17.592 -10.284 1.00 0.00 N ATOM 648 CZ ARG A 41 -1.166 -18.484 -11.136 1.00 0.00 C ATOM 649 NH1 ARG A 41 -0.371 -19.427 -10.707 1.00 0.00 N ATOM 650 NH2 ARG A 41 -1.475 -18.418 -12.402 1.00 0.00 N ATOM 0 H ARG A 41 -3.044 -17.972 -4.902 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.366 -20.192 -6.647 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.595 -17.894 -6.275 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.660 -19.324 -6.662 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.908 -19.717 -8.703 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.166 -18.587 -8.241 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.571 -16.693 -8.391 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.254 -17.795 -8.738 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.276 -16.858 -10.628 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.128 -19.478 -9.718 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.006 -20.113 -11.361 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.094 -17.681 -12.738 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.097 -19.104 -13.056 1.00 0.00 H new ATOM 664 N THR A 42 -1.280 -20.528 -4.108 1.00 0.00 N ATOM 665 CA THR A 42 -0.541 -21.516 -3.329 1.00 0.00 C ATOM 666 C THR A 42 -1.476 -22.626 -2.858 1.00 0.00 C ATOM 667 O THR A 42 -1.139 -23.809 -2.930 1.00 0.00 O ATOM 668 CB THR A 42 0.113 -20.845 -2.120 1.00 0.00 C ATOM 669 OG1 THR A 42 0.647 -19.588 -2.511 1.00 0.00 O ATOM 670 CG2 THR A 42 1.234 -21.735 -1.584 1.00 0.00 C ATOM 0 H THR A 42 -1.262 -19.583 -3.724 1.00 0.00 H new ATOM 0 HA THR A 42 0.233 -21.951 -3.962 1.00 0.00 H new ATOM 0 HB THR A 42 -0.632 -20.696 -1.339 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.065 -19.155 -1.737 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.699 -21.255 -0.723 1.00 0.00 H new ATOM 0 HG22 THR A 42 0.822 -22.699 -1.284 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.982 -21.887 -2.362 1.00 0.00 H new ATOM 678 N LEU A 43 -2.655 -22.236 -2.378 1.00 0.00 N ATOM 679 CA LEU A 43 -3.631 -23.210 -1.903 1.00 0.00 C ATOM 680 C LEU A 43 -4.004 -24.179 -3.021 1.00 0.00 C ATOM 681 O LEU A 43 -4.132 -25.382 -2.798 1.00 0.00 O ATOM 682 CB LEU A 43 -4.889 -22.489 -1.409 1.00 0.00 C ATOM 683 CG LEU A 43 -5.061 -22.733 0.092 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.263 -21.939 0.602 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.290 -24.225 0.344 1.00 0.00 C ATOM 0 H LEU A 43 -2.954 -21.263 -2.309 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.188 -23.772 -1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.810 -21.420 -1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.764 -22.850 -1.950 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.163 -22.410 0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.386 -22.112 1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.100 -20.876 0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.162 -22.261 0.076 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.412 -24.399 1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.188 -24.549 -0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.433 -24.791 -0.020 1.00 0.00 H new