USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 ASN : amide:sc= 0.588 K(o=0.59,f=-0.56) USER MOD Single : A 21 ASN : amide:sc= 0.227 K(o=0.23,f=-4.7!) USER MOD Single : A 24 GLN : amide:sc= -0.444 K(o=-0.44,f=-1.9) USER MOD Single : A 26 ASN : amide:sc= 0.921 K(o=0.92,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.114 X(o=-0.11,f=-0.11) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -173:sc=-0.000295 (180deg=-0.0729) USER MOD Single : A 39 SER OG : rot 52:sc= 0.798 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 47 GLN : amide:sc= 0.336 X(o=0.34,f=-0.089) USER MOD Single : A 48 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0656) USER MOD Single : A 50 ASN : amide:sc= -0.425 X(o=-0.42,f=-0.72) USER MOD Single : A 52 SER OG : rot -28:sc= 0.735 USER MOD Single : A 53 GLN : amide:sc= 0.13 X(o=0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.745 -8.697 -2.006 1.00 0.00 N ATOM 281 CA ASN A 19 -1.634 -9.514 -1.533 1.00 0.00 C ATOM 282 C ASN A 19 -0.992 -8.877 -0.297 1.00 0.00 C ATOM 283 O ASN A 19 -0.286 -9.564 0.440 1.00 0.00 O ATOM 284 CB ASN A 19 -0.590 -9.694 -2.639 1.00 0.00 C ATOM 285 CG ASN A 19 -1.165 -10.213 -3.958 1.00 0.00 C ATOM 286 OD1 ASN A 19 -2.271 -10.744 -4.009 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.401 -10.065 -5.042 1.00 0.00 N ATOM 0 HA ASN A 19 -2.021 -10.495 -1.259 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.099 -8.738 -2.820 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.177 -10.386 -2.291 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.731 -10.398 -5.948 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.513 -9.619 -4.965 1.00 0.00 H new ATOM 294 N LEU A 20 -1.244 -7.582 -0.056 1.00 0.00 N ATOM 295 CA LEU A 20 -0.851 -6.914 1.174 1.00 0.00 C ATOM 296 C LEU A 20 -1.768 -7.367 2.307 1.00 0.00 C ATOM 297 O LEU A 20 -2.966 -7.559 2.098 1.00 0.00 O ATOM 298 CB LEU A 20 -0.970 -5.391 1.026 1.00 0.00 C ATOM 299 CG LEU A 20 -0.175 -4.796 -0.143 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.368 -3.277 -0.149 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.319 -5.110 -0.041 1.00 0.00 C ATOM 0 H LEU A 20 -1.728 -6.974 -0.717 1.00 0.00 H new ATOM 0 HA LEU A 20 0.185 -7.172 1.393 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.022 -5.133 0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.635 -4.923 1.951 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.546 -5.242 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.193 -2.842 -0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.427 -3.045 -0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.008 -2.861 0.792 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.842 -4.669 -0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.716 -4.695 0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.465 -6.190 -0.046 1.00 0.00 H new ATOM 313 N ASN A 21 -1.204 -7.504 3.511 1.00 0.00 N ATOM 314 CA ASN A 21 -1.970 -7.718 4.730 1.00 0.00 C ATOM 315 C ASN A 21 -2.323 -6.361 5.347 1.00 0.00 C ATOM 316 O ASN A 21 -1.883 -5.321 4.857 1.00 0.00 O ATOM 317 CB ASN A 21 -1.178 -8.609 5.698 1.00 0.00 C ATOM 318 CG ASN A 21 0.152 -7.984 6.113 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.175 -6.991 6.834 1.00 0.00 O ATOM 320 ND2 ASN A 21 1.264 -8.564 5.658 1.00 0.00 N ATOM 0 H ASN A 21 -0.196 -7.468 3.662 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.902 -8.238 4.505 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.780 -8.799 6.587 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.991 -9.574 5.228 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.177 -8.183 5.907 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.201 -9.388 5.061 1.00 0.00 H new ATOM 327 N ALA A 22 -3.122 -6.380 6.421 1.00 0.00 N ATOM 328 CA ALA A 22 -3.606 -5.185 7.098 1.00 0.00 C ATOM 329 C ALA A 22 -2.461 -4.256 7.502 1.00 0.00 C ATOM 330 O ALA A 22 -2.468 -3.085 7.130 1.00 0.00 O ATOM 331 CB ALA A 22 -4.451 -5.584 8.310 1.00 0.00 C ATOM 0 H ALA A 22 -3.453 -7.246 6.847 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.230 -4.626 6.401 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.811 -4.687 8.814 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.301 -6.181 7.980 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.843 -6.169 9.001 1.00 0.00 H new ATOM 337 N ASP A 23 -1.479 -4.773 8.250 1.00 0.00 N ATOM 338 CA ASP A 23 -0.343 -3.993 8.724 1.00 0.00 C ATOM 339 C ASP A 23 0.377 -3.297 7.566 1.00 0.00 C ATOM 340 O ASP A 23 0.696 -2.115 7.668 1.00 0.00 O ATOM 341 CB ASP A 23 0.613 -4.889 9.520 1.00 0.00 C ATOM 342 CG ASP A 23 1.806 -4.098 10.051 1.00 0.00 C ATOM 343 OD1 ASP A 23 1.628 -3.430 11.093 1.00 0.00 O ATOM 344 OD2 ASP A 23 2.874 -4.175 9.405 1.00 0.00 O ATOM 0 H ASP A 23 -1.455 -5.750 8.542 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.713 -3.210 9.386 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.078 -5.346 10.353 1.00 0.00 H new ATOM 0 HB3 ASP A 23 0.967 -5.701 8.885 1.00 0.00 H new ATOM 349 N GLN A 24 0.621 -4.025 6.469 1.00 0.00 N ATOM 350 CA GLN A 24 1.301 -3.493 5.298 1.00 0.00 C ATOM 351 C GLN A 24 0.511 -2.345 4.669 1.00 0.00 C ATOM 352 O GLN A 24 1.024 -1.231 4.586 1.00 0.00 O ATOM 353 CB GLN A 24 1.548 -4.610 4.273 1.00 0.00 C ATOM 354 CG GLN A 24 2.581 -5.639 4.752 1.00 0.00 C ATOM 355 CD GLN A 24 4.022 -5.137 4.695 1.00 0.00 C ATOM 356 OE1 GLN A 24 4.286 -3.969 4.420 1.00 0.00 O ATOM 357 NE2 GLN A 24 4.972 -6.040 4.941 1.00 0.00 N ATOM 0 H GLN A 24 0.348 -5.003 6.376 1.00 0.00 H new ATOM 0 HA GLN A 24 2.263 -3.093 5.618 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.607 -5.118 4.062 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.889 -4.169 3.336 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.346 -5.926 5.777 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.495 -6.538 4.142 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.716 -7.001 5.166 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.955 -5.769 4.904 1.00 0.00 H new ATOM 366 N ARG A 25 -0.724 -2.608 4.217 1.00 0.00 N ATOM 367 CA ARG A 25 -1.511 -1.622 3.484 1.00 0.00 C ATOM 368 C ARG A 25 -1.789 -0.376 4.330 1.00 0.00 C ATOM 369 O ARG A 25 -1.626 0.739 3.839 1.00 0.00 O ATOM 370 CB ARG A 25 -2.780 -2.250 2.887 1.00 0.00 C ATOM 371 CG ARG A 25 -3.825 -2.652 3.929 1.00 0.00 C ATOM 372 CD ARG A 25 -4.941 -3.464 3.270 1.00 0.00 C ATOM 373 NE ARG A 25 -5.811 -4.077 4.278 1.00 0.00 N ATOM 374 CZ ARG A 25 -6.740 -3.436 5.007 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.981 -2.130 4.827 1.00 0.00 N ATOM 376 NH2 ARG A 25 -7.436 -4.114 5.928 1.00 0.00 N ATOM 0 H ARG A 25 -1.196 -3.502 4.350 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.917 -1.278 2.638 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.230 -1.542 2.191 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.500 -3.131 2.310 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.355 -3.239 4.718 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.242 -1.761 4.399 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.531 -2.817 2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.507 -4.240 2.639 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.702 -5.078 4.440 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.455 -1.606 4.127 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.690 -1.660 5.390 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.259 -5.108 6.071 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.143 -3.636 6.486 1.00 0.00 H new ATOM 390 N ASN A 26 -2.181 -0.553 5.599 1.00 0.00 N ATOM 391 CA ASN A 26 -2.411 0.565 6.505 1.00 0.00 C ATOM 392 C ASN A 26 -1.107 1.321 6.768 1.00 0.00 C ATOM 393 O ASN A 26 -1.114 2.547 6.777 1.00 0.00 O ATOM 394 CB ASN A 26 -3.063 0.102 7.813 1.00 0.00 C ATOM 395 CG ASN A 26 -4.540 -0.245 7.616 1.00 0.00 C ATOM 396 OD1 ASN A 26 -5.408 0.597 7.830 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.836 -1.480 7.209 1.00 0.00 N ATOM 0 H ASN A 26 -2.345 -1.469 6.017 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.108 1.251 6.024 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.532 -0.770 8.196 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.970 0.887 8.564 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.809 -1.750 7.066 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.089 -2.154 7.041 1.00 0.00 H new ATOM 404 N GLY A 27 0.008 0.604 6.963 1.00 0.00 N ATOM 405 CA GLY A 27 1.325 1.199 7.145 1.00 0.00 C ATOM 406 C GLY A 27 1.672 2.145 5.996 1.00 0.00 C ATOM 407 O GLY A 27 2.021 3.300 6.230 1.00 0.00 O ATOM 0 H GLY A 27 0.014 -0.415 6.998 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.353 1.744 8.088 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.076 0.412 7.210 1.00 0.00 H new ATOM 411 N PHE A 28 1.558 1.651 4.757 1.00 0.00 N ATOM 412 CA PHE A 28 1.773 2.433 3.548 1.00 0.00 C ATOM 413 C PHE A 28 0.862 3.665 3.517 1.00 0.00 C ATOM 414 O PHE A 28 1.354 4.774 3.320 1.00 0.00 O ATOM 415 CB PHE A 28 1.551 1.552 2.309 1.00 0.00 C ATOM 416 CG PHE A 28 2.673 0.583 1.972 1.00 0.00 C ATOM 417 CD1 PHE A 28 3.976 1.062 1.734 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.390 -0.781 1.767 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.000 0.173 1.364 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.419 -1.674 1.420 1.00 0.00 C ATOM 421 CZ PHE A 28 4.724 -1.196 1.214 1.00 0.00 C ATOM 0 H PHE A 28 1.309 0.679 4.571 1.00 0.00 H new ATOM 0 HA PHE A 28 2.803 2.789 3.544 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.635 0.980 2.454 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.389 2.202 1.449 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.189 2.116 1.836 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.378 -1.143 1.877 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.000 0.543 1.195 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.206 -2.727 1.312 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.514 -1.880 0.941 1.00 0.00 H new ATOM 431 N ILE A 29 -0.451 3.481 3.711 1.00 0.00 N ATOM 432 CA ILE A 29 -1.433 4.563 3.675 1.00 0.00 C ATOM 433 C ILE A 29 -1.085 5.660 4.683 1.00 0.00 C ATOM 434 O ILE A 29 -1.096 6.835 4.326 1.00 0.00 O ATOM 435 CB ILE A 29 -2.853 3.999 3.885 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.272 3.238 2.616 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.878 5.105 4.185 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.467 2.308 2.833 1.00 0.00 C ATOM 0 H ILE A 29 -0.861 2.566 3.899 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.407 5.030 2.691 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.832 3.334 4.748 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.518 3.957 1.834 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.426 2.653 2.256 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.863 4.660 4.325 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.587 5.635 5.092 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.912 5.806 3.351 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.709 1.803 1.898 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.218 1.567 3.592 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.326 2.891 3.164 1.00 0.00 H new ATOM 450 N GLN A 30 -0.778 5.288 5.931 1.00 0.00 N ATOM 451 CA GLN A 30 -0.427 6.235 6.980 1.00 0.00 C ATOM 452 C GLN A 30 0.873 6.968 6.646 1.00 0.00 C ATOM 453 O GLN A 30 0.930 8.186 6.786 1.00 0.00 O ATOM 454 CB GLN A 30 -0.335 5.526 8.337 1.00 0.00 C ATOM 455 CG GLN A 30 -1.702 5.051 8.853 1.00 0.00 C ATOM 456 CD GLN A 30 -2.646 6.214 9.155 1.00 0.00 C ATOM 457 OE1 GLN A 30 -2.540 6.846 10.203 1.00 0.00 O ATOM 458 NE2 GLN A 30 -3.575 6.500 8.240 1.00 0.00 N ATOM 0 H GLN A 30 -0.768 4.315 6.237 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.217 6.983 7.044 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.333 4.669 8.250 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.109 6.203 9.067 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.161 4.398 8.111 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.560 4.457 9.756 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.631 5.952 7.382 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.229 7.267 8.399 1.00 0.00 H new ATOM 467 N SER A 31 1.905 6.246 6.194 1.00 0.00 N ATOM 468 CA SER A 31 3.173 6.839 5.779 1.00 0.00 C ATOM 469 C SER A 31 2.946 7.906 4.701 1.00 0.00 C ATOM 470 O SER A 31 3.475 9.012 4.795 1.00 0.00 O ATOM 471 CB SER A 31 4.116 5.733 5.291 1.00 0.00 C ATOM 472 OG SER A 31 5.376 6.275 4.961 1.00 0.00 O ATOM 0 H SER A 31 1.880 5.230 6.107 1.00 0.00 H new ATOM 0 HA SER A 31 3.637 7.338 6.630 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.230 4.975 6.066 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.686 5.237 4.421 1.00 0.00 H new ATOM 0 HG SER A 31 5.969 5.559 4.652 1.00 0.00 H new ATOM 478 N LEU A 32 2.139 7.571 3.688 1.00 0.00 N ATOM 479 CA LEU A 32 1.762 8.477 2.615 1.00 0.00 C ATOM 480 C LEU A 32 1.031 9.694 3.194 1.00 0.00 C ATOM 481 O LEU A 32 1.373 10.828 2.881 1.00 0.00 O ATOM 482 CB LEU A 32 0.889 7.717 1.604 1.00 0.00 C ATOM 483 CG LEU A 32 0.981 8.235 0.162 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.062 7.501 -0.688 1.00 0.00 C ATOM 485 CD2 LEU A 32 0.782 9.748 0.052 1.00 0.00 C ATOM 0 H LEU A 32 1.726 6.643 3.596 1.00 0.00 H new ATOM 0 HA LEU A 32 2.649 8.843 2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.174 6.665 1.617 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.150 7.770 1.929 1.00 0.00 H new ATOM 0 HG LEU A 32 1.989 8.035 -0.200 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.010 7.858 -1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.138 6.430 -0.665 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.058 7.692 -0.288 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.859 10.050 -0.992 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.203 10.014 0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.548 10.259 0.635 1.00 0.00 H new ATOM 497 N LYS A 33 0.028 9.461 4.049 1.00 0.00 N ATOM 498 CA LYS A 33 -0.762 10.506 4.684 1.00 0.00 C ATOM 499 C LYS A 33 0.128 11.486 5.457 1.00 0.00 C ATOM 500 O LYS A 33 -0.104 12.693 5.405 1.00 0.00 O ATOM 501 CB LYS A 33 -1.821 9.855 5.586 1.00 0.00 C ATOM 502 CG LYS A 33 -2.793 10.878 6.180 1.00 0.00 C ATOM 503 CD LYS A 33 -3.845 10.158 7.033 1.00 0.00 C ATOM 504 CE LYS A 33 -4.851 11.139 7.645 1.00 0.00 C ATOM 505 NZ LYS A 33 -4.213 12.049 8.612 1.00 0.00 N ATOM 0 H LYS A 33 -0.258 8.520 4.320 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.269 11.093 3.918 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.381 9.118 5.010 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.325 9.318 6.394 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.249 11.600 6.789 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.280 11.438 5.381 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.375 9.430 6.418 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.349 9.602 7.829 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.318 11.722 6.851 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.646 10.582 8.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.943 12.615 9.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.689 11.493 9.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.556 12.682 8.112 1.00 0.00 H new ATOM 519 N ASP A 34 1.146 10.973 6.161 1.00 0.00 N ATOM 520 CA ASP A 34 2.089 11.778 6.926 1.00 0.00 C ATOM 521 C ASP A 34 2.895 12.708 6.014 1.00 0.00 C ATOM 522 O ASP A 34 3.111 13.863 6.376 1.00 0.00 O ATOM 523 CB ASP A 34 3.028 10.883 7.749 1.00 0.00 C ATOM 524 CG ASP A 34 2.299 9.991 8.754 1.00 0.00 C ATOM 525 OD1 ASP A 34 1.246 10.431 9.266 1.00 0.00 O ATOM 526 OD2 ASP A 34 2.815 8.879 8.999 1.00 0.00 O ATOM 0 H ASP A 34 1.334 9.972 6.211 1.00 0.00 H new ATOM 0 HA ASP A 34 1.513 12.398 7.613 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.605 10.255 7.070 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.740 11.512 8.284 1.00 0.00 H new ATOM 531 N ASP A 35 3.332 12.215 4.845 1.00 0.00 N ATOM 532 CA ASP A 35 4.065 13.002 3.859 1.00 0.00 C ATOM 533 C ASP A 35 3.450 12.798 2.466 1.00 0.00 C ATOM 534 O ASP A 35 3.918 11.941 1.716 1.00 0.00 O ATOM 535 CB ASP A 35 5.553 12.623 3.900 1.00 0.00 C ATOM 536 CG ASP A 35 6.415 13.500 2.990 1.00 0.00 C ATOM 537 OD1 ASP A 35 5.886 14.508 2.470 1.00 0.00 O ATOM 538 OD2 ASP A 35 7.603 13.146 2.830 1.00 0.00 O ATOM 0 H ASP A 35 3.181 11.247 4.561 1.00 0.00 H new ATOM 0 HA ASP A 35 3.989 14.063 4.095 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.916 12.705 4.925 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.666 11.580 3.604 1.00 0.00 H new ATOM 543 N PRO A 36 2.409 13.578 2.112 1.00 0.00 N ATOM 544 CA PRO A 36 1.665 13.477 0.859 1.00 0.00 C ATOM 545 C PRO A 36 2.525 13.410 -0.405 1.00 0.00 C ATOM 546 O PRO A 36 2.124 12.771 -1.377 1.00 0.00 O ATOM 547 CB PRO A 36 0.741 14.696 0.832 1.00 0.00 C ATOM 548 CG PRO A 36 0.456 14.922 2.313 1.00 0.00 C ATOM 549 CD PRO A 36 1.800 14.594 2.959 1.00 0.00 C ATOM 0 HA PRO A 36 1.126 12.529 0.843 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.222 15.560 0.374 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.171 14.502 0.267 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.147 15.948 2.515 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.339 14.272 2.678 1.00 0.00 H new ATOM 0 HD2 PRO A 36 2.431 15.481 3.021 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.666 14.226 3.976 1.00 0.00 H new ATOM 585 N SER A 39 3.485 10.075 -2.825 1.00 0.00 N ATOM 586 CA SER A 39 2.408 9.346 -3.480 1.00 0.00 C ATOM 587 C SER A 39 2.990 8.278 -4.406 1.00 0.00 C ATOM 588 O SER A 39 2.751 7.089 -4.203 1.00 0.00 O ATOM 589 CB SER A 39 1.490 10.315 -4.235 1.00 0.00 C ATOM 590 OG SER A 39 0.834 11.182 -3.333 1.00 0.00 O ATOM 0 HA SER A 39 1.802 8.842 -2.727 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.074 10.897 -4.948 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.753 9.754 -4.810 1.00 0.00 H new ATOM 0 HG SER A 39 1.495 11.605 -2.746 1.00 0.00 H new ATOM 596 N ALA A 40 3.764 8.707 -5.410 1.00 0.00 N ATOM 597 CA ALA A 40 4.401 7.827 -6.382 1.00 0.00 C ATOM 598 C ALA A 40 5.283 6.779 -5.699 1.00 0.00 C ATOM 599 O ALA A 40 5.239 5.607 -6.068 1.00 0.00 O ATOM 600 CB ALA A 40 5.218 8.665 -7.368 1.00 0.00 C ATOM 0 H ALA A 40 3.965 9.694 -5.568 1.00 0.00 H new ATOM 0 HA ALA A 40 3.623 7.288 -6.923 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.695 8.008 -8.096 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.559 9.362 -7.886 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.982 9.222 -6.826 1.00 0.00 H new ATOM 606 N ASN A 41 6.074 7.203 -4.705 1.00 0.00 N ATOM 607 CA ASN A 41 6.964 6.326 -3.957 1.00 0.00 C ATOM 608 C ASN A 41 6.174 5.201 -3.288 1.00 0.00 C ATOM 609 O ASN A 41 6.444 4.031 -3.548 1.00 0.00 O ATOM 610 CB ASN A 41 7.755 7.140 -2.924 1.00 0.00 C ATOM 611 CG ASN A 41 8.672 6.255 -2.078 1.00 0.00 C ATOM 612 OD1 ASN A 41 9.262 5.303 -2.583 1.00 0.00 O ATOM 613 ND2 ASN A 41 8.798 6.558 -0.785 1.00 0.00 N ATOM 0 H ASN A 41 6.109 8.176 -4.400 1.00 0.00 H new ATOM 0 HA ASN A 41 7.672 5.867 -4.647 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.351 7.895 -3.437 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.061 7.671 -2.272 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.398 5.992 -0.185 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.294 7.355 -0.397 1.00 0.00 H new ATOM 620 N VAL A 42 5.203 5.552 -2.436 1.00 0.00 N ATOM 621 CA VAL A 42 4.408 4.576 -1.703 1.00 0.00 C ATOM 622 C VAL A 42 3.665 3.644 -2.661 1.00 0.00 C ATOM 623 O VAL A 42 3.656 2.439 -2.429 1.00 0.00 O ATOM 624 CB VAL A 42 3.458 5.277 -0.720 1.00 0.00 C ATOM 625 CG1 VAL A 42 2.442 4.284 -0.143 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.263 5.882 0.440 1.00 0.00 C ATOM 0 H VAL A 42 4.951 6.521 -2.240 1.00 0.00 H new ATOM 0 HA VAL A 42 5.081 3.953 -1.113 1.00 0.00 H new ATOM 0 HB VAL A 42 2.929 6.060 -1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.780 4.803 0.550 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.854 3.853 -0.953 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.969 3.489 0.385 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.584 6.378 1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.801 5.090 0.962 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.976 6.608 0.049 1.00 0.00 H new ATOM 636 N LEU A 43 3.055 4.178 -3.726 1.00 0.00 N ATOM 637 CA LEU A 43 2.379 3.368 -4.734 1.00 0.00 C ATOM 638 C LEU A 43 3.336 2.335 -5.331 1.00 0.00 C ATOM 639 O LEU A 43 2.984 1.160 -5.428 1.00 0.00 O ATOM 640 CB LEU A 43 1.795 4.265 -5.835 1.00 0.00 C ATOM 641 CG LEU A 43 0.549 5.040 -5.377 1.00 0.00 C ATOM 642 CD1 LEU A 43 0.244 6.160 -6.378 1.00 0.00 C ATOM 643 CD2 LEU A 43 -0.673 4.120 -5.279 1.00 0.00 C ATOM 0 H LEU A 43 3.019 5.181 -3.909 1.00 0.00 H new ATOM 0 HA LEU A 43 1.561 2.832 -4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.557 4.973 -6.162 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.538 3.651 -6.698 1.00 0.00 H new ATOM 0 HG LEU A 43 0.755 5.456 -4.391 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.640 6.709 -6.052 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.094 6.840 -6.433 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.061 5.729 -7.362 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.538 4.697 -4.953 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.877 3.681 -6.256 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.474 3.326 -4.559 1.00 0.00 H new ATOM 655 N GLY A 44 4.543 2.770 -5.716 1.00 0.00 N ATOM 656 CA GLY A 44 5.579 1.902 -6.249 1.00 0.00 C ATOM 657 C GLY A 44 5.914 0.779 -5.270 1.00 0.00 C ATOM 658 O GLY A 44 5.740 -0.393 -5.596 1.00 0.00 O ATOM 0 H GLY A 44 4.822 3.750 -5.662 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.249 1.476 -7.196 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.475 2.486 -6.457 1.00 0.00 H new ATOM 662 N GLU A 45 6.383 1.141 -4.070 1.00 0.00 N ATOM 663 CA GLU A 45 6.781 0.199 -3.031 1.00 0.00 C ATOM 664 C GLU A 45 5.663 -0.798 -2.718 1.00 0.00 C ATOM 665 O GLU A 45 5.915 -1.997 -2.644 1.00 0.00 O ATOM 666 CB GLU A 45 7.196 0.959 -1.763 1.00 0.00 C ATOM 667 CG GLU A 45 8.466 1.797 -1.956 1.00 0.00 C ATOM 668 CD GLU A 45 9.680 0.930 -2.277 1.00 0.00 C ATOM 669 OE1 GLU A 45 10.168 0.266 -1.337 1.00 0.00 O ATOM 670 OE2 GLU A 45 10.097 0.944 -3.456 1.00 0.00 O ATOM 0 H GLU A 45 6.497 2.116 -3.794 1.00 0.00 H new ATOM 0 HA GLU A 45 7.634 -0.370 -3.400 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.380 1.612 -1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.357 0.246 -0.955 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.309 2.513 -2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.661 2.373 -1.052 1.00 0.00 H new ATOM 677 N ALA A 46 4.433 -0.302 -2.545 1.00 0.00 N ATOM 678 CA ALA A 46 3.263 -1.113 -2.251 1.00 0.00 C ATOM 679 C ALA A 46 2.980 -2.114 -3.370 1.00 0.00 C ATOM 680 O ALA A 46 2.712 -3.278 -3.085 1.00 0.00 O ATOM 681 CB ALA A 46 2.057 -0.206 -1.991 1.00 0.00 C ATOM 0 H ALA A 46 4.227 0.695 -2.608 1.00 0.00 H new ATOM 0 HA ALA A 46 3.461 -1.695 -1.351 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.182 -0.818 -1.771 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.267 0.445 -1.142 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.862 0.402 -2.874 1.00 0.00 H new ATOM 687 N GLN A 47 3.043 -1.677 -4.634 1.00 0.00 N ATOM 688 CA GLN A 47 2.804 -2.542 -5.782 1.00 0.00 C ATOM 689 C GLN A 47 3.872 -3.635 -5.879 1.00 0.00 C ATOM 690 O GLN A 47 3.539 -4.797 -6.108 1.00 0.00 O ATOM 691 CB GLN A 47 2.734 -1.702 -7.066 1.00 0.00 C ATOM 692 CG GLN A 47 2.438 -2.538 -8.321 1.00 0.00 C ATOM 693 CD GLN A 47 1.104 -3.279 -8.236 1.00 0.00 C ATOM 694 OE1 GLN A 47 0.073 -2.752 -8.647 1.00 0.00 O ATOM 695 NE2 GLN A 47 1.116 -4.505 -7.708 1.00 0.00 N ATOM 0 H GLN A 47 3.262 -0.712 -4.883 1.00 0.00 H new ATOM 0 HA GLN A 47 1.845 -3.043 -5.651 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.961 -0.942 -6.953 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.680 -1.178 -7.201 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.431 -1.885 -9.194 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.241 -3.260 -8.469 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.992 -4.909 -7.377 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.249 -5.037 -7.635 1.00 0.00 H new ATOM 704 N LYS A 48 5.148 -3.270 -5.705 1.00 0.00 N ATOM 705 CA LYS A 48 6.252 -4.221 -5.701 1.00 0.00 C ATOM 706 C LYS A 48 6.069 -5.246 -4.580 1.00 0.00 C ATOM 707 O LYS A 48 6.238 -6.441 -4.812 1.00 0.00 O ATOM 708 CB LYS A 48 7.601 -3.492 -5.569 1.00 0.00 C ATOM 709 CG LYS A 48 8.253 -3.179 -6.924 1.00 0.00 C ATOM 710 CD LYS A 48 7.468 -2.159 -7.759 1.00 0.00 C ATOM 711 CE LYS A 48 8.113 -1.928 -9.129 1.00 0.00 C ATOM 712 NZ LYS A 48 9.442 -1.303 -9.013 1.00 0.00 N ATOM 0 H LYS A 48 5.438 -2.303 -5.563 1.00 0.00 H new ATOM 0 HA LYS A 48 6.253 -4.753 -6.652 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.452 -2.562 -5.021 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.282 -4.105 -4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.261 -2.800 -6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.352 -4.103 -7.493 1.00 0.00 H new ATOM 0 HD2 LYS A 48 6.445 -2.510 -7.894 1.00 0.00 H new ATOM 0 HD3 LYS A 48 7.412 -1.214 -7.219 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.204 -2.880 -9.652 1.00 0.00 H new ATOM 0 HE3 LYS A 48 7.465 -1.293 -9.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 9.786 -1.040 -9.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.375 -0.451 -8.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.105 -1.976 -8.578 1.00 0.00 H new ATOM 726 N LEU A 49 5.721 -4.789 -3.370 1.00 0.00 N ATOM 727 CA LEU A 49 5.548 -5.666 -2.222 1.00 0.00 C ATOM 728 C LEU A 49 4.373 -6.626 -2.444 1.00 0.00 C ATOM 729 O LEU A 49 4.497 -7.822 -2.187 1.00 0.00 O ATOM 730 CB LEU A 49 5.376 -4.845 -0.938 1.00 0.00 C ATOM 731 CG LEU A 49 5.750 -5.696 0.286 1.00 0.00 C ATOM 732 CD1 LEU A 49 7.251 -5.609 0.582 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.988 -5.235 1.525 1.00 0.00 C ATOM 0 H LEU A 49 5.554 -3.803 -3.168 1.00 0.00 H new ATOM 0 HA LEU A 49 6.447 -6.272 -2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.005 -3.956 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.345 -4.502 -0.851 1.00 0.00 H new ATOM 0 HG LEU A 49 5.483 -6.726 0.050 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.486 -6.221 1.453 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.813 -5.971 -0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.523 -4.573 0.783 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.271 -5.853 2.377 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.232 -4.194 1.736 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.916 -5.328 1.349 1.00 0.00 H new ATOM 745 N ASN A 50 3.242 -6.103 -2.934 1.00 0.00 N ATOM 746 CA ASN A 50 2.063 -6.875 -3.309 1.00 0.00 C ATOM 747 C ASN A 50 2.458 -7.995 -4.274 1.00 0.00 C ATOM 748 O ASN A 50 2.181 -9.166 -4.018 1.00 0.00 O ATOM 749 CB ASN A 50 1.019 -5.921 -3.919 1.00 0.00 C ATOM 750 CG ASN A 50 -0.193 -6.631 -4.524 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.215 -6.811 -3.865 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.090 -7.029 -5.794 1.00 0.00 N ATOM 0 H ASN A 50 3.124 -5.101 -3.083 1.00 0.00 H new ATOM 0 HA ASN A 50 1.621 -7.349 -2.433 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.676 -5.232 -3.147 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.498 -5.320 -4.692 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.874 -7.498 -6.247 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.773 -6.864 -6.312 1.00 0.00 H new ATOM 759 N ASP A 51 3.116 -7.624 -5.378 1.00 0.00 N ATOM 760 CA ASP A 51 3.557 -8.546 -6.413 1.00 0.00 C ATOM 761 C ASP A 51 4.481 -9.629 -5.845 1.00 0.00 C ATOM 762 O ASP A 51 4.290 -10.809 -6.132 1.00 0.00 O ATOM 763 CB ASP A 51 4.245 -7.750 -7.528 1.00 0.00 C ATOM 764 CG ASP A 51 4.711 -8.660 -8.660 1.00 0.00 C ATOM 765 OD1 ASP A 51 3.851 -9.014 -9.495 1.00 0.00 O ATOM 766 OD2 ASP A 51 5.918 -8.987 -8.668 1.00 0.00 O ATOM 0 H ASP A 51 3.358 -6.653 -5.574 1.00 0.00 H new ATOM 0 HA ASP A 51 2.690 -9.063 -6.824 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.556 -7.003 -7.921 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.099 -7.211 -7.118 1.00 0.00 H new ATOM 771 N SER A 52 5.476 -9.229 -5.045 1.00 0.00 N ATOM 772 CA SER A 52 6.481 -10.130 -4.493 1.00 0.00 C ATOM 773 C SER A 52 5.902 -11.138 -3.492 1.00 0.00 C ATOM 774 O SER A 52 6.507 -12.187 -3.281 1.00 0.00 O ATOM 775 CB SER A 52 7.617 -9.321 -3.859 1.00 0.00 C ATOM 776 OG SER A 52 7.174 -8.668 -2.690 1.00 0.00 O ATOM 0 H SER A 52 5.603 -8.257 -4.762 1.00 0.00 H new ATOM 0 HA SER A 52 6.873 -10.719 -5.322 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.450 -9.982 -3.619 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.989 -8.586 -4.573 1.00 0.00 H new ATOM 0 HG SER A 52 6.214 -8.483 -2.762 1.00 0.00 H new ATOM 782 N GLN A 53 4.744 -10.838 -2.885 1.00 0.00 N ATOM 783 CA GLN A 53 4.129 -11.700 -1.885 1.00 0.00 C ATOM 784 C GLN A 53 3.221 -12.710 -2.586 1.00 0.00 C ATOM 785 O GLN A 53 3.496 -13.906 -2.520 1.00 0.00 O ATOM 786 CB GLN A 53 3.358 -10.857 -0.859 1.00 0.00 C ATOM 787 CG GLN A 53 4.325 -10.196 0.131 1.00 0.00 C ATOM 788 CD GLN A 53 3.600 -9.270 1.103 1.00 0.00 C ATOM 789 OE1 GLN A 53 3.361 -9.629 2.254 1.00 0.00 O ATOM 790 NE2 GLN A 53 3.256 -8.066 0.646 1.00 0.00 N ATOM 0 H GLN A 53 4.213 -9.989 -3.079 1.00 0.00 H new ATOM 0 HA GLN A 53 4.898 -12.248 -1.341 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.775 -10.092 -1.373 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.651 -11.487 -0.320 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.855 -10.967 0.691 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.076 -9.629 -0.419 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.472 -7.805 -0.316 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.777 -7.406 1.258 1.00 0.00 H new