USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 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 Set 1.1: A 21 ASN : amide:sc= -0.164 K(o=0.11,f=-0.56) USER MOD Set 1.2: A 24 GLN : amide:sc= 0.266 K(o=0.11,f=-0.56) USER MOD Set 1.3: A 53 GLN : amide:sc= 0.0129 K(o=0.11,f=-0.49) USER MOD Set 2.1: A 19 ASN : amide:sc= 0.293 K(o=0.57,f=0) USER MOD Set 2.2: A 50 ASN : amide:sc= 0.279 K(o=0.57,f=-0.23) USER MOD Single : A 26 ASN : amide:sc= 0.888 K(o=0.89,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD Single : A 31 SER OG : rot 79:sc= 0.567 USER MOD Single : A 33 LYS NZ :NH3+ -120:sc= -0.0584 (180deg=-0.54) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0.845 K(o=0.85,f=-0.005) USER MOD Single : A 47 GLN : amide:sc= 0.216 X(o=0.22,f=-0.12) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot -28:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.931 -8.910 -2.198 1.00 0.00 N ATOM 281 CA ASN A 19 -1.835 -9.664 -1.594 1.00 0.00 C ATOM 282 C ASN A 19 -1.119 -8.875 -0.498 1.00 0.00 C ATOM 283 O ASN A 19 -0.251 -9.431 0.174 1.00 0.00 O ATOM 284 CB ASN A 19 -0.850 -10.129 -2.672 1.00 0.00 C ATOM 285 CG ASN A 19 -1.571 -10.827 -3.822 1.00 0.00 C ATOM 286 OD1 ASN A 19 -1.899 -12.008 -3.732 1.00 0.00 O ATOM 287 ND2 ASN A 19 -1.825 -10.094 -4.907 1.00 0.00 N ATOM 0 HA ASN A 19 -2.269 -10.541 -1.113 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.296 -9.272 -3.055 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.121 -10.809 -2.232 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.309 -10.511 -5.702 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.536 -9.116 -4.941 1.00 0.00 H new ATOM 294 N LEU A 20 -1.485 -7.603 -0.288 1.00 0.00 N ATOM 295 CA LEU A 20 -1.027 -6.854 0.869 1.00 0.00 C ATOM 296 C LEU A 20 -1.776 -7.363 2.100 1.00 0.00 C ATOM 297 O LEU A 20 -2.998 -7.505 2.064 1.00 0.00 O ATOM 298 CB LEU A 20 -1.310 -5.357 0.689 1.00 0.00 C ATOM 299 CG LEU A 20 -0.594 -4.697 -0.495 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.999 -3.222 -0.559 1.00 0.00 C ATOM 301 CD2 LEU A 20 0.926 -4.772 -0.346 1.00 0.00 C ATOM 0 H LEU A 20 -2.099 -7.078 -0.911 1.00 0.00 H new ATOM 0 HA LEU A 20 0.048 -6.992 0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.384 -5.218 0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.023 -4.837 1.603 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.882 -5.227 -1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.495 -2.742 -1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.078 -3.146 -0.692 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.712 -2.725 0.368 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.400 -4.294 -1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.228 -4.259 0.567 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.236 -5.816 -0.295 1.00 0.00 H new ATOM 313 N ASN A 21 -1.054 -7.614 3.196 1.00 0.00 N ATOM 314 CA ASN A 21 -1.668 -7.885 4.489 1.00 0.00 C ATOM 315 C ASN A 21 -1.856 -6.548 5.208 1.00 0.00 C ATOM 316 O ASN A 21 -1.166 -5.577 4.898 1.00 0.00 O ATOM 317 CB ASN A 21 -0.839 -8.898 5.293 1.00 0.00 C ATOM 318 CG ASN A 21 0.603 -8.450 5.511 1.00 0.00 C ATOM 319 OD1 ASN A 21 1.447 -8.635 4.636 1.00 0.00 O ATOM 320 ND2 ASN A 21 0.894 -7.857 6.671 1.00 0.00 N ATOM 0 H ASN A 21 -0.034 -7.634 3.207 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.645 -8.352 4.366 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.313 -9.060 6.261 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.841 -9.856 4.772 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.845 -7.539 6.857 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.165 -7.722 7.372 1.00 0.00 H new ATOM 327 N ALA A 22 -2.817 -6.500 6.139 1.00 0.00 N ATOM 328 CA ALA A 22 -3.297 -5.280 6.781 1.00 0.00 C ATOM 329 C ALA A 22 -2.169 -4.349 7.229 1.00 0.00 C ATOM 330 O ALA A 22 -2.220 -3.152 6.957 1.00 0.00 O ATOM 331 CB ALA A 22 -4.197 -5.649 7.963 1.00 0.00 C ATOM 0 H ALA A 22 -3.294 -7.338 6.473 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.866 -4.723 6.037 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.557 -4.740 8.444 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.047 -6.231 7.606 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.629 -6.240 8.682 1.00 0.00 H new ATOM 337 N ASP A 23 -1.156 -4.906 7.903 1.00 0.00 N ATOM 338 CA ASP A 23 -0.007 -4.173 8.424 1.00 0.00 C ATOM 339 C ASP A 23 0.657 -3.320 7.340 1.00 0.00 C ATOM 340 O ASP A 23 0.987 -2.161 7.586 1.00 0.00 O ATOM 341 CB ASP A 23 1.013 -5.148 9.027 1.00 0.00 C ATOM 342 CG ASP A 23 0.373 -6.125 10.010 1.00 0.00 C ATOM 343 OD1 ASP A 23 -0.149 -7.153 9.524 1.00 0.00 O ATOM 344 OD2 ASP A 23 0.411 -5.826 11.223 1.00 0.00 O ATOM 0 H ASP A 23 -1.116 -5.905 8.104 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.367 -3.501 9.203 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.495 -5.707 8.225 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.794 -4.584 9.536 1.00 0.00 H new ATOM 349 N GLN A 24 0.845 -3.893 6.143 1.00 0.00 N ATOM 350 CA GLN A 24 1.482 -3.211 5.025 1.00 0.00 C ATOM 351 C GLN A 24 0.620 -2.034 4.581 1.00 0.00 C ATOM 352 O GLN A 24 1.116 -0.915 4.474 1.00 0.00 O ATOM 353 CB GLN A 24 1.725 -4.155 3.835 1.00 0.00 C ATOM 354 CG GLN A 24 2.193 -5.563 4.212 1.00 0.00 C ATOM 355 CD GLN A 24 3.368 -5.590 5.186 1.00 0.00 C ATOM 356 OE1 GLN A 24 3.274 -6.186 6.256 1.00 0.00 O ATOM 357 NE2 GLN A 24 4.480 -4.953 4.819 1.00 0.00 N ATOM 0 H GLN A 24 0.555 -4.847 5.930 1.00 0.00 H new ATOM 0 HA GLN A 24 2.454 -2.854 5.367 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.802 -4.237 3.261 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.470 -3.704 3.179 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.357 -6.106 4.653 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.476 -6.096 3.304 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.518 -4.469 3.922 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.293 -4.949 5.435 1.00 0.00 H new ATOM 366 N ARG A 25 -0.669 -2.301 4.323 1.00 0.00 N ATOM 367 CA ARG A 25 -1.604 -1.309 3.814 1.00 0.00 C ATOM 368 C ARG A 25 -1.659 -0.106 4.754 1.00 0.00 C ATOM 369 O ARG A 25 -1.439 1.023 4.323 1.00 0.00 O ATOM 370 CB ARG A 25 -3.015 -1.886 3.624 1.00 0.00 C ATOM 371 CG ARG A 25 -3.079 -3.198 2.838 1.00 0.00 C ATOM 372 CD ARG A 25 -4.527 -3.693 2.800 1.00 0.00 C ATOM 373 NE ARG A 25 -4.621 -5.022 2.183 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.143 -5.314 0.980 1.00 0.00 C ATOM 375 NH1 ARG A 25 -5.516 -4.358 0.122 1.00 0.00 N ATOM 376 NH2 ARG A 25 -5.285 -6.596 0.626 1.00 0.00 N ATOM 0 H ARG A 25 -1.086 -3.221 4.466 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.241 -0.995 2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.460 -2.046 4.606 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.629 -1.144 3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.707 -3.047 1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.438 -3.947 3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.927 -3.731 3.813 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.141 -2.986 2.241 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.252 -5.804 2.723 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.407 -3.376 0.374 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.909 -4.611 -0.784 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.999 -7.337 1.266 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.680 -6.833 -0.284 1.00 0.00 H new ATOM 390 N ASN A 26 -1.937 -0.364 6.038 1.00 0.00 N ATOM 391 CA ASN A 26 -1.954 0.653 7.083 1.00 0.00 C ATOM 392 C ASN A 26 -0.633 1.421 7.113 1.00 0.00 C ATOM 393 O ASN A 26 -0.650 2.648 7.173 1.00 0.00 O ATOM 394 CB ASN A 26 -2.251 0.022 8.450 1.00 0.00 C ATOM 395 CG ASN A 26 -3.740 -0.273 8.629 1.00 0.00 C ATOM 396 OD1 ASN A 26 -4.458 0.511 9.244 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.214 -1.401 8.098 1.00 0.00 N ATOM 0 H ASN A 26 -2.159 -1.299 6.379 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.751 1.361 6.857 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.682 -0.902 8.555 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.916 0.694 9.241 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.202 -1.635 8.196 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.589 -2.029 7.593 1.00 0.00 H new ATOM 404 N GLY A 27 0.501 0.712 7.055 1.00 0.00 N ATOM 405 CA GLY A 27 1.824 1.316 6.997 1.00 0.00 C ATOM 406 C GLY A 27 1.911 2.372 5.895 1.00 0.00 C ATOM 407 O GLY A 27 2.221 3.529 6.173 1.00 0.00 O ATOM 0 H GLY A 27 0.518 -0.308 7.047 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.059 1.772 7.959 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.571 0.542 6.820 1.00 0.00 H new ATOM 411 N PHE A 28 1.623 1.974 4.650 1.00 0.00 N ATOM 412 CA PHE A 28 1.660 2.854 3.490 1.00 0.00 C ATOM 413 C PHE A 28 0.709 4.047 3.648 1.00 0.00 C ATOM 414 O PHE A 28 1.105 5.177 3.373 1.00 0.00 O ATOM 415 CB PHE A 28 1.354 2.053 2.216 1.00 0.00 C ATOM 416 CG PHE A 28 2.386 0.996 1.849 1.00 0.00 C ATOM 417 CD1 PHE A 28 3.739 1.354 1.676 1.00 0.00 C ATOM 418 CD2 PHE A 28 1.989 -0.335 1.612 1.00 0.00 C ATOM 419 CE1 PHE A 28 4.687 0.385 1.306 1.00 0.00 C ATOM 420 CE2 PHE A 28 2.941 -1.306 1.256 1.00 0.00 C ATOM 421 CZ PHE A 28 4.290 -0.945 1.098 1.00 0.00 C ATOM 0 H PHE A 28 1.355 1.016 4.423 1.00 0.00 H new ATOM 0 HA PHE A 28 2.665 3.268 3.407 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.386 1.566 2.336 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.259 2.749 1.383 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.048 2.378 1.829 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.949 -0.610 1.704 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.723 0.664 1.181 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.635 -2.331 1.104 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.020 -1.690 0.817 1.00 0.00 H new ATOM 431 N ILE A 29 -0.532 3.806 4.094 1.00 0.00 N ATOM 432 CA ILE A 29 -1.538 4.847 4.298 1.00 0.00 C ATOM 433 C ILE A 29 -1.030 5.901 5.288 1.00 0.00 C ATOM 434 O ILE A 29 -1.110 7.094 5.004 1.00 0.00 O ATOM 435 CB ILE A 29 -2.871 4.213 4.753 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.501 3.423 3.592 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.863 5.283 5.234 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.586 2.442 4.049 1.00 0.00 C ATOM 0 H ILE A 29 -0.865 2.870 4.325 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.723 5.360 3.354 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.654 3.542 5.584 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.931 4.123 2.876 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.719 2.872 3.069 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.791 4.804 5.547 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.433 5.826 6.075 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.070 5.979 4.421 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.990 1.917 3.183 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.155 1.720 4.743 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.386 2.990 4.546 1.00 0.00 H new ATOM 450 N GLN A 30 -0.512 5.469 6.444 1.00 0.00 N ATOM 451 CA GLN A 30 0.006 6.368 7.466 1.00 0.00 C ATOM 452 C GLN A 30 1.198 7.164 6.934 1.00 0.00 C ATOM 453 O GLN A 30 1.217 8.385 7.073 1.00 0.00 O ATOM 454 CB GLN A 30 0.378 5.587 8.734 1.00 0.00 C ATOM 455 CG GLN A 30 -0.846 5.017 9.466 1.00 0.00 C ATOM 456 CD GLN A 30 -1.760 6.112 10.012 1.00 0.00 C ATOM 457 OE1 GLN A 30 -1.475 6.700 11.052 1.00 0.00 O ATOM 458 NE2 GLN A 30 -2.865 6.388 9.316 1.00 0.00 N ATOM 0 H GLN A 30 -0.443 4.482 6.692 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.777 7.079 7.729 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.049 4.770 8.468 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.927 6.242 9.410 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.411 4.383 8.783 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.512 4.383 10.287 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.067 5.878 8.456 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.507 7.109 9.644 1.00 0.00 H new ATOM 467 N SER A 31 2.175 6.489 6.316 1.00 0.00 N ATOM 468 CA SER A 31 3.336 7.132 5.709 1.00 0.00 C ATOM 469 C SER A 31 2.918 8.222 4.718 1.00 0.00 C ATOM 470 O SER A 31 3.512 9.298 4.702 1.00 0.00 O ATOM 471 CB SER A 31 4.213 6.083 5.020 1.00 0.00 C ATOM 472 OG SER A 31 4.674 5.142 5.967 1.00 0.00 O ATOM 0 H SER A 31 2.177 5.473 6.225 1.00 0.00 H new ATOM 0 HA SER A 31 3.912 7.613 6.500 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.644 5.577 4.240 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.060 6.567 4.534 1.00 0.00 H new ATOM 0 HG SER A 31 3.960 4.501 6.165 1.00 0.00 H new ATOM 478 N LEU A 32 1.893 7.947 3.902 1.00 0.00 N ATOM 479 CA LEU A 32 1.345 8.903 2.952 1.00 0.00 C ATOM 480 C LEU A 32 0.755 10.102 3.694 1.00 0.00 C ATOM 481 O LEU A 32 1.122 11.235 3.400 1.00 0.00 O ATOM 482 CB LEU A 32 0.323 8.191 2.057 1.00 0.00 C ATOM 483 CG LEU A 32 -0.093 8.986 0.810 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.796 8.021 -0.147 1.00 0.00 C ATOM 485 CD2 LEU A 32 -1.041 10.151 1.123 1.00 0.00 C ATOM 0 H LEU A 32 1.421 7.043 3.888 1.00 0.00 H new ATOM 0 HA LEU A 32 2.131 9.295 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.740 7.235 1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.567 7.972 2.647 1.00 0.00 H new ATOM 0 HG LEU A 32 0.807 9.420 0.374 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.104 8.558 -1.044 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.112 7.218 -0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.674 7.599 0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.296 10.671 0.199 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.950 9.766 1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.552 10.845 1.807 1.00 0.00 H new ATOM 497 N LYS A 33 -0.143 9.871 4.661 1.00 0.00 N ATOM 498 CA LYS A 33 -0.738 10.941 5.457 1.00 0.00 C ATOM 499 C LYS A 33 0.332 11.836 6.096 1.00 0.00 C ATOM 500 O LYS A 33 0.182 13.056 6.103 1.00 0.00 O ATOM 501 CB LYS A 33 -1.678 10.363 6.523 1.00 0.00 C ATOM 502 CG LYS A 33 -3.008 9.915 5.907 1.00 0.00 C ATOM 503 CD LYS A 33 -3.935 9.355 6.992 1.00 0.00 C ATOM 504 CE LYS A 33 -5.378 9.214 6.492 1.00 0.00 C ATOM 505 NZ LYS A 33 -5.484 8.278 5.362 1.00 0.00 N ATOM 0 H LYS A 33 -0.473 8.938 4.909 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.323 11.567 4.783 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.198 9.516 7.014 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.865 11.113 7.292 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.488 10.757 5.408 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.827 9.156 5.146 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.567 8.382 7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.914 10.011 7.862 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.012 8.869 7.309 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.753 10.191 6.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.867 8.776 4.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.542 7.901 5.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.118 7.495 5.618 1.00 0.00 H new ATOM 519 N ASP A 34 1.411 11.237 6.614 1.00 0.00 N ATOM 520 CA ASP A 34 2.530 11.966 7.196 1.00 0.00 C ATOM 521 C ASP A 34 3.255 12.797 6.132 1.00 0.00 C ATOM 522 O ASP A 34 3.542 13.970 6.362 1.00 0.00 O ATOM 523 CB ASP A 34 3.508 10.991 7.870 1.00 0.00 C ATOM 524 CG ASP A 34 2.870 10.161 8.984 1.00 0.00 C ATOM 525 OD1 ASP A 34 1.984 10.704 9.678 1.00 0.00 O ATOM 526 OD2 ASP A 34 3.288 8.990 9.126 1.00 0.00 O ATOM 0 H ASP A 34 1.527 10.224 6.638 1.00 0.00 H new ATOM 0 HA ASP A 34 2.137 12.648 7.950 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.917 10.319 7.115 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.345 11.555 8.282 1.00 0.00 H new ATOM 531 N ASP A 35 3.559 12.182 4.982 1.00 0.00 N ATOM 532 CA ASP A 35 4.362 12.763 3.913 1.00 0.00 C ATOM 533 C ASP A 35 3.602 12.648 2.584 1.00 0.00 C ATOM 534 O ASP A 35 3.869 11.732 1.808 1.00 0.00 O ATOM 535 CB ASP A 35 5.712 12.034 3.860 1.00 0.00 C ATOM 536 CG ASP A 35 6.468 12.142 5.182 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.083 13.209 5.399 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.415 11.160 5.953 1.00 0.00 O ATOM 0 H ASP A 35 3.240 11.237 4.769 1.00 0.00 H new ATOM 0 HA ASP A 35 4.548 13.821 4.099 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.548 10.983 3.620 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.320 12.453 3.058 1.00 0.00 H new ATOM 543 N PRO A 36 2.645 13.552 2.303 1.00 0.00 N ATOM 544 CA PRO A 36 1.742 13.435 1.163 1.00 0.00 C ATOM 545 C PRO A 36 2.471 13.516 -0.176 1.00 0.00 C ATOM 546 O PRO A 36 2.087 12.821 -1.116 1.00 0.00 O ATOM 547 CB PRO A 36 0.698 14.541 1.337 1.00 0.00 C ATOM 548 CG PRO A 36 1.414 15.578 2.199 1.00 0.00 C ATOM 549 CD PRO A 36 2.307 14.722 3.097 1.00 0.00 C ATOM 0 HA PRO A 36 1.267 12.454 1.142 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.393 14.959 0.378 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.203 14.169 1.824 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.997 16.272 1.594 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.711 16.175 2.780 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.203 15.267 3.394 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.787 14.439 4.012 1.00 0.00 H new ATOM 585 N SER A 39 3.388 10.239 -2.020 1.00 0.00 N ATOM 586 CA SER A 39 2.313 9.388 -2.518 1.00 0.00 C ATOM 587 C SER A 39 2.758 8.516 -3.695 1.00 0.00 C ATOM 588 O SER A 39 2.465 7.323 -3.717 1.00 0.00 O ATOM 589 CB SER A 39 1.125 10.271 -2.906 1.00 0.00 C ATOM 590 OG SER A 39 0.067 9.500 -3.429 1.00 0.00 O ATOM 0 HA SER A 39 2.020 8.700 -1.725 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.779 10.824 -2.033 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.442 11.007 -3.645 1.00 0.00 H new ATOM 0 HG SER A 39 -0.680 10.088 -3.667 1.00 0.00 H new ATOM 596 N ALA A 40 3.469 9.107 -4.664 1.00 0.00 N ATOM 597 CA ALA A 40 3.942 8.418 -5.856 1.00 0.00 C ATOM 598 C ALA A 40 4.822 7.215 -5.504 1.00 0.00 C ATOM 599 O ALA A 40 4.542 6.099 -5.937 1.00 0.00 O ATOM 600 CB ALA A 40 4.693 9.407 -6.751 1.00 0.00 C ATOM 0 H ALA A 40 3.732 10.092 -4.635 1.00 0.00 H new ATOM 0 HA ALA A 40 3.079 8.029 -6.397 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.048 8.893 -7.644 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.023 10.217 -7.041 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.544 9.817 -6.206 1.00 0.00 H new ATOM 606 N ASN A 41 5.886 7.435 -4.721 1.00 0.00 N ATOM 607 CA ASN A 41 6.808 6.368 -4.356 1.00 0.00 C ATOM 608 C ASN A 41 6.150 5.355 -3.417 1.00 0.00 C ATOM 609 O ASN A 41 6.413 4.166 -3.546 1.00 0.00 O ATOM 610 CB ASN A 41 8.126 6.926 -3.808 1.00 0.00 C ATOM 611 CG ASN A 41 7.971 7.729 -2.523 1.00 0.00 C ATOM 612 OD1 ASN A 41 7.873 8.950 -2.577 1.00 0.00 O ATOM 613 ND2 ASN A 41 7.964 7.054 -1.372 1.00 0.00 N ATOM 0 H ASN A 41 6.124 8.347 -4.331 1.00 0.00 H new ATOM 0 HA ASN A 41 7.064 5.821 -5.263 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.812 6.098 -3.627 1.00 0.00 H new ATOM 0 HB3 ASN A 41 8.584 7.560 -4.567 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.874 7.555 -0.488 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.048 6.037 -1.376 1.00 0.00 H new ATOM 620 N VAL A 42 5.287 5.805 -2.498 1.00 0.00 N ATOM 621 CA VAL A 42 4.515 4.931 -1.620 1.00 0.00 C ATOM 622 C VAL A 42 3.655 3.965 -2.446 1.00 0.00 C ATOM 623 O VAL A 42 3.636 2.769 -2.159 1.00 0.00 O ATOM 624 CB VAL A 42 3.680 5.777 -0.639 1.00 0.00 C ATOM 625 CG1 VAL A 42 2.609 4.941 0.071 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.588 6.393 0.435 1.00 0.00 C ATOM 0 H VAL A 42 5.106 6.797 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 42 5.193 4.319 -1.025 1.00 0.00 H new ATOM 0 HB VAL A 42 3.193 6.554 -1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.044 5.577 0.753 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.933 4.511 -0.669 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.087 4.140 0.634 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.987 6.988 1.122 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.090 5.598 0.987 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.333 7.030 -0.041 1.00 0.00 H new ATOM 636 N LEU A 43 2.959 4.476 -3.470 1.00 0.00 N ATOM 637 CA LEU A 43 2.168 3.675 -4.398 1.00 0.00 C ATOM 638 C LEU A 43 3.072 2.634 -5.065 1.00 0.00 C ATOM 639 O LEU A 43 2.754 1.447 -5.050 1.00 0.00 O ATOM 640 CB LEU A 43 1.476 4.611 -5.405 1.00 0.00 C ATOM 641 CG LEU A 43 0.349 3.987 -6.249 1.00 0.00 C ATOM 642 CD1 LEU A 43 -0.401 5.119 -6.964 1.00 0.00 C ATOM 643 CD2 LEU A 43 0.854 3.003 -7.312 1.00 0.00 C ATOM 0 H LEU A 43 2.933 5.475 -3.676 1.00 0.00 H new ATOM 0 HA LEU A 43 1.383 3.126 -3.877 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.065 5.459 -4.858 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.233 5.006 -6.082 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.290 3.427 -5.567 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.205 4.698 -7.568 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.822 5.801 -6.225 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.290 5.663 -7.608 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.007 2.602 -7.869 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.526 3.520 -7.997 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.389 2.186 -6.827 1.00 0.00 H new ATOM 655 N GLY A 44 4.206 3.076 -5.625 1.00 0.00 N ATOM 656 CA GLY A 44 5.193 2.209 -6.256 1.00 0.00 C ATOM 657 C GLY A 44 5.626 1.061 -5.340 1.00 0.00 C ATOM 658 O GLY A 44 5.553 -0.102 -5.731 1.00 0.00 O ATOM 0 H GLY A 44 4.461 4.063 -5.649 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.778 1.800 -7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.067 2.799 -6.534 1.00 0.00 H new ATOM 662 N GLU A 45 6.068 1.392 -4.121 1.00 0.00 N ATOM 663 CA GLU A 45 6.488 0.441 -3.100 1.00 0.00 C ATOM 664 C GLU A 45 5.381 -0.572 -2.817 1.00 0.00 C ATOM 665 O GLU A 45 5.641 -1.772 -2.803 1.00 0.00 O ATOM 666 CB GLU A 45 6.862 1.191 -1.816 1.00 0.00 C ATOM 667 CG GLU A 45 8.178 1.962 -1.964 1.00 0.00 C ATOM 668 CD GLU A 45 8.346 2.963 -0.825 1.00 0.00 C ATOM 669 OE1 GLU A 45 8.540 2.495 0.318 1.00 0.00 O ATOM 670 OE2 GLU A 45 8.273 4.177 -1.114 1.00 0.00 O ATOM 0 H GLU A 45 6.143 2.362 -3.814 1.00 0.00 H new ATOM 0 HA GLU A 45 7.360 -0.101 -3.465 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.063 1.885 -1.556 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.948 0.481 -0.994 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.016 1.265 -1.969 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.194 2.485 -2.920 1.00 0.00 H new ATOM 677 N ALA A 46 4.153 -0.090 -2.597 1.00 0.00 N ATOM 678 CA ALA A 46 2.999 -0.933 -2.333 1.00 0.00 C ATOM 679 C ALA A 46 2.715 -1.887 -3.495 1.00 0.00 C ATOM 680 O ALA A 46 2.381 -3.046 -3.262 1.00 0.00 O ATOM 681 CB ALA A 46 1.786 -0.059 -2.012 1.00 0.00 C ATOM 0 H ALA A 46 3.938 0.907 -2.599 1.00 0.00 H new ATOM 0 HA ALA A 46 3.218 -1.558 -1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.922 -0.694 -1.815 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.998 0.549 -1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.572 0.592 -2.860 1.00 0.00 H new ATOM 687 N GLN A 47 2.854 -1.417 -4.740 1.00 0.00 N ATOM 688 CA GLN A 47 2.638 -2.234 -5.924 1.00 0.00 C ATOM 689 C GLN A 47 3.692 -3.337 -6.032 1.00 0.00 C ATOM 690 O GLN A 47 3.348 -4.486 -6.303 1.00 0.00 O ATOM 691 CB GLN A 47 2.588 -1.344 -7.174 1.00 0.00 C ATOM 692 CG GLN A 47 2.290 -2.124 -8.462 1.00 0.00 C ATOM 693 CD GLN A 47 0.939 -2.837 -8.420 1.00 0.00 C ATOM 694 OE1 GLN A 47 -0.077 -2.269 -8.815 1.00 0.00 O ATOM 695 NE2 GLN A 47 0.920 -4.085 -7.946 1.00 0.00 N ATOM 0 H GLN A 47 3.121 -0.455 -4.948 1.00 0.00 H new ATOM 0 HA GLN A 47 1.675 -2.737 -5.839 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.825 -0.578 -7.036 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.542 -0.828 -7.282 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.308 -1.439 -9.309 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.079 -2.858 -8.628 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.784 -4.523 -7.627 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.041 -4.601 -7.903 1.00 0.00 H new ATOM 704 N LYS A 48 4.967 -2.993 -5.813 1.00 0.00 N ATOM 705 CA LYS A 48 6.058 -3.958 -5.799 1.00 0.00 C ATOM 706 C LYS A 48 5.862 -4.985 -4.680 1.00 0.00 C ATOM 707 O LYS A 48 6.108 -6.172 -4.891 1.00 0.00 O ATOM 708 CB LYS A 48 7.403 -3.234 -5.654 1.00 0.00 C ATOM 709 CG LYS A 48 7.753 -2.456 -6.930 1.00 0.00 C ATOM 710 CD LYS A 48 9.139 -1.799 -6.860 1.00 0.00 C ATOM 711 CE LYS A 48 9.218 -0.704 -5.790 1.00 0.00 C ATOM 712 NZ LYS A 48 10.501 0.014 -5.853 1.00 0.00 N ATOM 0 H LYS A 48 5.265 -2.033 -5.641 1.00 0.00 H new ATOM 0 HA LYS A 48 6.058 -4.497 -6.747 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.361 -2.549 -4.807 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.188 -3.959 -5.440 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.718 -3.132 -7.784 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.999 -1.688 -7.101 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.889 -2.562 -6.650 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.384 -1.371 -7.832 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.398 0.001 -5.926 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.096 -1.148 -4.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.524 0.748 -5.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.282 -0.656 -5.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.605 0.457 -6.788 1.00 0.00 H new ATOM 726 N LEU A 49 5.417 -4.543 -3.497 1.00 0.00 N ATOM 727 CA LEU A 49 5.186 -5.431 -2.369 1.00 0.00 C ATOM 728 C LEU A 49 4.052 -6.407 -2.690 1.00 0.00 C ATOM 729 O LEU A 49 4.215 -7.612 -2.517 1.00 0.00 O ATOM 730 CB LEU A 49 4.907 -4.634 -1.086 1.00 0.00 C ATOM 731 CG LEU A 49 5.223 -5.493 0.149 1.00 0.00 C ATOM 732 CD1 LEU A 49 6.708 -5.387 0.515 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.394 -5.053 1.355 1.00 0.00 C ATOM 0 H LEU A 49 5.210 -3.563 -3.303 1.00 0.00 H new ATOM 0 HA LEU A 49 6.090 -6.013 -2.191 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.512 -3.728 -1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.863 -4.320 -1.063 1.00 0.00 H new ATOM 0 HG LEU A 49 4.975 -6.524 -0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.911 -6.002 1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.315 -5.735 -0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.955 -4.348 0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.639 -5.679 2.213 1.00 0.00 H new ATOM 0 HD22 LEU A 49 4.617 -4.012 1.589 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.334 -5.154 1.124 1.00 0.00 H new ATOM 745 N ASN A 50 2.916 -5.893 -3.181 1.00 0.00 N ATOM 746 CA ASN A 50 1.798 -6.708 -3.636 1.00 0.00 C ATOM 747 C ASN A 50 2.274 -7.746 -4.651 1.00 0.00 C ATOM 748 O ASN A 50 1.931 -8.915 -4.523 1.00 0.00 O ATOM 749 CB ASN A 50 0.699 -5.825 -4.238 1.00 0.00 C ATOM 750 CG ASN A 50 -0.421 -6.665 -4.857 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.289 -7.181 -4.154 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.405 -6.812 -6.183 1.00 0.00 N ATOM 0 H ASN A 50 2.753 -4.890 -3.271 1.00 0.00 H new ATOM 0 HA ASN A 50 1.380 -7.234 -2.777 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.285 -5.179 -3.464 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.130 -5.174 -4.999 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.127 -7.366 -6.643 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.329 -6.370 -6.736 1.00 0.00 H new ATOM 759 N ASP A 51 3.061 -7.325 -5.648 1.00 0.00 N ATOM 760 CA ASP A 51 3.584 -8.206 -6.682 1.00 0.00 C ATOM 761 C ASP A 51 4.451 -9.323 -6.088 1.00 0.00 C ATOM 762 O ASP A 51 4.299 -10.482 -6.467 1.00 0.00 O ATOM 763 CB ASP A 51 4.360 -7.378 -7.713 1.00 0.00 C ATOM 764 CG ASP A 51 4.860 -8.246 -8.862 1.00 0.00 C ATOM 765 OD1 ASP A 51 4.041 -8.519 -9.766 1.00 0.00 O ATOM 766 OD2 ASP A 51 6.052 -8.621 -8.815 1.00 0.00 O ATOM 0 H ASP A 51 3.352 -6.353 -5.755 1.00 0.00 H new ATOM 0 HA ASP A 51 2.748 -8.696 -7.181 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.719 -6.588 -8.104 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.206 -6.891 -7.228 1.00 0.00 H new ATOM 771 N SER A 52 5.353 -8.983 -5.158 1.00 0.00 N ATOM 772 CA SER A 52 6.232 -9.953 -4.513 1.00 0.00 C ATOM 773 C SER A 52 5.463 -10.925 -3.607 1.00 0.00 C ATOM 774 O SER A 52 5.904 -12.057 -3.421 1.00 0.00 O ATOM 775 CB SER A 52 7.350 -9.231 -3.751 1.00 0.00 C ATOM 776 OG SER A 52 6.845 -8.553 -2.622 1.00 0.00 O ATOM 0 H SER A 52 5.490 -8.025 -4.835 1.00 0.00 H new ATOM 0 HA SER A 52 6.686 -10.562 -5.295 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.104 -9.953 -3.437 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.845 -8.521 -4.413 1.00 0.00 H new ATOM 0 HG SER A 52 5.910 -8.305 -2.780 1.00 0.00 H new ATOM 782 N GLN A 53 4.317 -10.495 -3.062 1.00 0.00 N ATOM 783 CA GLN A 53 3.467 -11.308 -2.198 1.00 0.00 C ATOM 784 C GLN A 53 2.451 -12.101 -3.031 1.00 0.00 C ATOM 785 O GLN A 53 1.966 -13.135 -2.577 1.00 0.00 O ATOM 786 CB GLN A 53 2.762 -10.404 -1.175 1.00 0.00 C ATOM 787 CG GLN A 53 3.754 -9.853 -0.139 1.00 0.00 C ATOM 788 CD GLN A 53 3.100 -8.848 0.810 1.00 0.00 C ATOM 789 OE1 GLN A 53 2.536 -7.852 0.367 1.00 0.00 O ATOM 790 NE2 GLN A 53 3.182 -9.096 2.120 1.00 0.00 N ATOM 0 H GLN A 53 3.953 -9.555 -3.215 1.00 0.00 H new ATOM 0 HA GLN A 53 4.084 -12.028 -1.661 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.276 -9.577 -1.692 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.979 -10.967 -0.668 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.169 -10.679 0.439 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.587 -9.374 -0.655 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.659 -9.935 2.451 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.768 -8.447 2.789 1.00 0.00 H new