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 47 GLN : amide:sc= -0.153 K(o=-0.023,f=-1.3) USER MOD Set 1.2: A 50 ASN : amide:sc= 0.13 K(o=-0.023,f=-1.3) USER MOD Set 2.1: A 24 GLN : amide:sc= 1.36 K(o=2.8,f=-3.5!) USER MOD Set 2.2: A 53 GLN : amide:sc= 1.44 K(o=2.8,f=-3.5) USER MOD Single : A 19 ASN : amide:sc= 0.731 K(o=0.73,f=-0.49) USER MOD Single : A 21 ASN : amide:sc= 0.174 K(o=0.17,f=-6.4!) USER MOD Single : A 26 ASN : amide:sc= -0.252 K(o=-0.25,f=-1.1) USER MOD Single : A 30 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.12) USER MOD Single : A 31 SER OG : rot 74:sc= 0.793 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -87:sc= 0.532 USER MOD Single : A 41 ASN : amide:sc=-0.00223 K(o=-0.0022,f=-0.82) USER MOD Single : A 48 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0241) USER MOD Single : A 52 SER OG : rot -72:sc= 0.482 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.946 -8.649 -2.031 1.00 0.00 N ATOM 281 CA ASN A 19 -1.821 -9.499 -1.659 1.00 0.00 C ATOM 282 C ASN A 19 -1.157 -8.949 -0.396 1.00 0.00 C ATOM 283 O ASN A 19 -0.526 -9.704 0.342 1.00 0.00 O ATOM 284 CB ASN A 19 -0.785 -9.546 -2.786 1.00 0.00 C ATOM 285 CG ASN A 19 -1.318 -10.080 -4.116 1.00 0.00 C ATOM 286 OD1 ASN A 19 -2.456 -10.534 -4.216 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.481 -10.030 -5.154 1.00 0.00 N ATOM 0 HA ASN A 19 -2.196 -10.506 -1.477 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.392 -8.541 -2.944 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.051 -10.169 -2.468 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.779 -10.375 -6.066 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.457 -9.647 -5.035 1.00 0.00 H new ATOM 294 N LEU A 20 -1.305 -7.642 -0.137 1.00 0.00 N ATOM 295 CA LEU A 20 -0.852 -7.027 1.099 1.00 0.00 C ATOM 296 C LEU A 20 -1.718 -7.525 2.256 1.00 0.00 C ATOM 297 O LEU A 20 -2.901 -7.806 2.065 1.00 0.00 O ATOM 298 CB LEU A 20 -0.966 -5.498 1.008 1.00 0.00 C ATOM 299 CG LEU A 20 -0.216 -4.868 -0.175 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.498 -3.362 -0.203 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.293 -5.094 -0.063 1.00 0.00 C ATOM 0 H LEU A 20 -1.744 -6.989 -0.786 1.00 0.00 H new ATOM 0 HA LEU A 20 0.191 -7.297 1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.020 -5.229 0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.588 -5.063 1.933 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.565 -5.341 -1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.032 -2.908 -1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.569 -3.194 -0.317 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.157 -2.911 0.729 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.794 -4.636 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.661 -4.644 0.859 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.501 -6.164 -0.052 1.00 0.00 H new ATOM 313 N ASN A 21 -1.137 -7.619 3.457 1.00 0.00 N ATOM 314 CA ASN A 21 -1.902 -7.860 4.675 1.00 0.00 C ATOM 315 C ASN A 21 -2.296 -6.519 5.304 1.00 0.00 C ATOM 316 O ASN A 21 -1.933 -5.457 4.796 1.00 0.00 O ATOM 317 CB ASN A 21 -1.142 -8.795 5.629 1.00 0.00 C ATOM 318 CG ASN A 21 0.152 -8.206 6.187 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.158 -7.107 6.734 1.00 0.00 O ATOM 320 ND2 ASN A 21 1.256 -8.943 6.062 1.00 0.00 N ATOM 0 H ASN A 21 -0.132 -7.530 3.607 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.827 -8.384 4.437 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.796 -9.057 6.460 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.909 -9.721 5.103 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.144 -8.598 6.427 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.213 -9.852 5.601 1.00 0.00 H new ATOM 327 N ALA A 22 -3.049 -6.574 6.409 1.00 0.00 N ATOM 328 CA ALA A 22 -3.543 -5.395 7.104 1.00 0.00 C ATOM 329 C ALA A 22 -2.395 -4.472 7.512 1.00 0.00 C ATOM 330 O ALA A 22 -2.384 -3.307 7.128 1.00 0.00 O ATOM 331 CB ALA A 22 -4.367 -5.819 8.323 1.00 0.00 C ATOM 0 H ALA A 22 -3.332 -7.452 6.845 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.184 -4.834 6.424 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.735 -4.933 8.840 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.212 -6.426 7.998 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.742 -6.401 9.000 1.00 0.00 H new ATOM 337 N ASP A 23 -1.432 -4.994 8.280 1.00 0.00 N ATOM 338 CA ASP A 23 -0.300 -4.235 8.801 1.00 0.00 C ATOM 339 C ASP A 23 0.461 -3.523 7.680 1.00 0.00 C ATOM 340 O ASP A 23 0.800 -2.349 7.816 1.00 0.00 O ATOM 341 CB ASP A 23 0.636 -5.162 9.586 1.00 0.00 C ATOM 342 CG ASP A 23 -0.095 -5.879 10.718 1.00 0.00 C ATOM 343 OD1 ASP A 23 -0.675 -6.949 10.431 1.00 0.00 O ATOM 344 OD2 ASP A 23 -0.065 -5.343 11.847 1.00 0.00 O ATOM 0 H ASP A 23 -1.422 -5.975 8.560 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.686 -3.468 9.473 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.070 -5.898 8.909 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.462 -4.581 9.997 1.00 0.00 H new ATOM 349 N GLN A 24 0.720 -4.234 6.577 1.00 0.00 N ATOM 350 CA GLN A 24 1.420 -3.711 5.414 1.00 0.00 C ATOM 351 C GLN A 24 0.662 -2.534 4.801 1.00 0.00 C ATOM 352 O GLN A 24 1.218 -1.439 4.711 1.00 0.00 O ATOM 353 CB GLN A 24 1.613 -4.832 4.387 1.00 0.00 C ATOM 354 CG GLN A 24 2.660 -5.845 4.868 1.00 0.00 C ATOM 355 CD GLN A 24 2.709 -7.089 3.984 1.00 0.00 C ATOM 356 OE1 GLN A 24 1.850 -7.292 3.131 1.00 0.00 O ATOM 357 NE2 GLN A 24 3.719 -7.935 4.190 1.00 0.00 N ATOM 0 H GLN A 24 0.440 -5.209 6.473 1.00 0.00 H new ATOM 0 HA GLN A 24 2.397 -3.343 5.726 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.664 -5.339 4.214 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.925 -4.406 3.433 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.642 -5.372 4.881 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.435 -6.139 5.893 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.415 -7.733 4.908 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.796 -8.784 3.629 1.00 0.00 H new ATOM 366 N ARG A 25 -0.592 -2.748 4.378 1.00 0.00 N ATOM 367 CA ARG A 25 -1.356 -1.703 3.708 1.00 0.00 C ATOM 368 C ARG A 25 -1.574 -0.500 4.628 1.00 0.00 C ATOM 369 O ARG A 25 -1.463 0.633 4.174 1.00 0.00 O ATOM 370 CB ARG A 25 -2.649 -2.244 3.076 1.00 0.00 C ATOM 371 CG ARG A 25 -3.815 -2.424 4.055 1.00 0.00 C ATOM 372 CD ARG A 25 -5.095 -2.833 3.321 1.00 0.00 C ATOM 373 NE ARG A 25 -5.003 -4.192 2.774 1.00 0.00 N ATOM 374 CZ ARG A 25 -4.723 -4.539 1.508 1.00 0.00 C ATOM 375 NH1 ARG A 25 -4.420 -3.630 0.572 1.00 0.00 N ATOM 376 NH2 ARG A 25 -4.739 -5.831 1.168 1.00 0.00 N ATOM 0 H ARG A 25 -1.090 -3.631 4.490 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.763 -1.338 2.869 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.961 -1.565 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.434 -3.205 2.608 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.559 -3.182 4.795 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.985 -1.494 4.598 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.941 -2.774 4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.290 -2.129 2.512 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.170 -4.957 3.428 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.397 -2.639 0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.212 -3.929 -0.381 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.962 -6.540 1.867 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.528 -6.109 0.209 1.00 0.00 H new ATOM 390 N ASN A 26 -1.853 -0.739 5.917 1.00 0.00 N ATOM 391 CA ASN A 26 -1.985 0.306 6.925 1.00 0.00 C ATOM 392 C ASN A 26 -0.691 1.114 7.036 1.00 0.00 C ATOM 393 O ASN A 26 -0.737 2.341 7.066 1.00 0.00 O ATOM 394 CB ASN A 26 -2.364 -0.301 8.282 1.00 0.00 C ATOM 395 CG ASN A 26 -3.747 -0.957 8.284 1.00 0.00 C ATOM 396 OD1 ASN A 26 -4.564 -0.725 7.396 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.011 -1.789 9.292 1.00 0.00 N ATOM 0 H ASN A 26 -1.994 -1.679 6.287 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.783 0.982 6.618 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.617 -1.043 8.562 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.338 0.480 9.042 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.916 -2.257 9.343 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.308 -1.958 10.012 1.00 0.00 H new ATOM 404 N GLY A 27 0.458 0.430 7.085 1.00 0.00 N ATOM 405 CA GLY A 27 1.770 1.057 7.109 1.00 0.00 C ATOM 406 C GLY A 27 1.940 2.017 5.933 1.00 0.00 C ATOM 407 O GLY A 27 2.303 3.177 6.129 1.00 0.00 O ATOM 0 H GLY A 27 0.495 -0.589 7.109 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.901 1.598 8.046 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.544 0.290 7.072 1.00 0.00 H new ATOM 411 N PHE A 28 1.662 1.537 4.715 1.00 0.00 N ATOM 412 CA PHE A 28 1.744 2.347 3.509 1.00 0.00 C ATOM 413 C PHE A 28 0.772 3.531 3.556 1.00 0.00 C ATOM 414 O PHE A 28 1.181 4.642 3.237 1.00 0.00 O ATOM 415 CB PHE A 28 1.538 1.477 2.262 1.00 0.00 C ATOM 416 CG PHE A 28 2.664 0.498 1.975 1.00 0.00 C ATOM 417 CD1 PHE A 28 3.978 0.968 1.786 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.395 -0.877 1.839 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.026 0.063 1.544 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.444 -1.784 1.603 1.00 0.00 C ATOM 421 CZ PHE A 28 4.760 -1.313 1.454 1.00 0.00 C ATOM 0 H PHE A 28 1.374 0.573 4.545 1.00 0.00 H new ATOM 0 HA PHE A 28 2.746 2.773 3.452 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.609 0.918 2.376 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.413 2.129 1.398 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.181 2.028 1.827 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.380 -1.237 1.916 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.036 0.426 1.427 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.238 -2.842 1.536 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.566 -2.009 1.271 1.00 0.00 H new ATOM 431 N ILE A 29 -0.488 3.319 3.961 1.00 0.00 N ATOM 432 CA ILE A 29 -1.491 4.376 4.104 1.00 0.00 C ATOM 433 C ILE A 29 -0.961 5.492 5.008 1.00 0.00 C ATOM 434 O ILE A 29 -1.022 6.662 4.633 1.00 0.00 O ATOM 435 CB ILE A 29 -2.821 3.788 4.625 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.521 3.003 3.502 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.771 4.872 5.162 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.573 2.021 4.030 1.00 0.00 C ATOM 0 H ILE A 29 -0.841 2.393 4.201 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.691 4.816 3.127 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.577 3.124 5.454 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.997 3.705 2.817 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.774 2.454 2.928 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.691 4.407 5.516 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.291 5.400 5.986 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.005 5.578 4.365 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.033 1.496 3.193 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.096 1.299 4.693 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.338 2.569 4.580 1.00 0.00 H new ATOM 450 N GLN A 30 -0.441 5.134 6.188 1.00 0.00 N ATOM 451 CA GLN A 30 0.116 6.094 7.131 1.00 0.00 C ATOM 452 C GLN A 30 1.310 6.832 6.526 1.00 0.00 C ATOM 453 O GLN A 30 1.395 8.047 6.662 1.00 0.00 O ATOM 454 CB GLN A 30 0.494 5.401 8.447 1.00 0.00 C ATOM 455 CG GLN A 30 -0.730 4.920 9.239 1.00 0.00 C ATOM 456 CD GLN A 30 -1.602 6.077 9.722 1.00 0.00 C ATOM 457 OE1 GLN A 30 -1.296 6.709 10.730 1.00 0.00 O ATOM 458 NE2 GLN A 30 -2.695 6.359 9.009 1.00 0.00 N ATOM 0 H GLN A 30 -0.397 4.167 6.511 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.649 6.839 7.351 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.139 4.549 8.232 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.071 6.091 9.063 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.326 4.256 8.613 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.398 4.336 10.097 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.917 5.812 8.177 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.308 7.122 9.296 1.00 0.00 H new ATOM 467 N SER A 31 2.220 6.122 5.847 1.00 0.00 N ATOM 468 CA SER A 31 3.357 6.742 5.172 1.00 0.00 C ATOM 469 C SER A 31 2.889 7.784 4.149 1.00 0.00 C ATOM 470 O SER A 31 3.446 8.878 4.078 1.00 0.00 O ATOM 471 CB SER A 31 4.224 5.670 4.502 1.00 0.00 C ATOM 472 OG SER A 31 4.647 4.708 5.445 1.00 0.00 O ATOM 0 H SER A 31 2.185 5.107 5.753 1.00 0.00 H new ATOM 0 HA SER A 31 3.960 7.259 5.919 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.659 5.183 3.707 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.092 6.136 4.036 1.00 0.00 H new ATOM 0 HG SER A 31 3.894 4.126 5.679 1.00 0.00 H new ATOM 478 N LEU A 32 1.856 7.440 3.370 1.00 0.00 N ATOM 479 CA LEU A 32 1.241 8.298 2.365 1.00 0.00 C ATOM 480 C LEU A 32 0.678 9.561 3.024 1.00 0.00 C ATOM 481 O LEU A 32 0.936 10.672 2.566 1.00 0.00 O ATOM 482 CB LEU A 32 0.138 7.503 1.640 1.00 0.00 C ATOM 483 CG LEU A 32 0.112 7.710 0.122 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.874 6.710 -0.493 1.00 0.00 C ATOM 485 CD2 LEU A 32 -0.294 9.139 -0.251 1.00 0.00 C ATOM 0 H LEU A 32 1.414 6.523 3.429 1.00 0.00 H new ATOM 0 HA LEU A 32 1.986 8.613 1.634 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.273 6.442 1.849 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.830 7.788 2.051 1.00 0.00 H new ATOM 0 HG LEU A 32 1.117 7.546 -0.268 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.903 6.846 -1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.553 5.694 -0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.868 6.878 -0.079 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.300 9.244 -1.336 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.290 9.348 0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.419 9.843 0.178 1.00 0.00 H new ATOM 497 N LYS A 33 -0.087 9.377 4.107 1.00 0.00 N ATOM 498 CA LYS A 33 -0.703 10.444 4.882 1.00 0.00 C ATOM 499 C LYS A 33 0.360 11.405 5.422 1.00 0.00 C ATOM 500 O LYS A 33 0.224 12.619 5.285 1.00 0.00 O ATOM 501 CB LYS A 33 -1.525 9.817 6.018 1.00 0.00 C ATOM 502 CG LYS A 33 -2.346 10.855 6.790 1.00 0.00 C ATOM 503 CD LYS A 33 -3.131 10.161 7.907 1.00 0.00 C ATOM 504 CE LYS A 33 -3.944 11.179 8.711 1.00 0.00 C ATOM 505 NZ LYS A 33 -4.686 10.525 9.801 1.00 0.00 N ATOM 0 H LYS A 33 -0.297 8.449 4.474 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.366 11.029 4.245 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.195 9.063 5.604 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.854 9.304 6.707 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.687 11.614 7.212 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.031 11.367 6.114 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.798 9.413 7.479 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.443 9.634 8.568 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.277 11.936 9.124 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.641 11.695 8.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.228 11.239 10.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.338 9.820 9.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.017 10.054 10.443 1.00 0.00 H new ATOM 519 N ASP A 34 1.411 10.852 6.037 1.00 0.00 N ATOM 520 CA ASP A 34 2.493 11.606 6.654 1.00 0.00 C ATOM 521 C ASP A 34 3.303 12.372 5.609 1.00 0.00 C ATOM 522 O ASP A 34 3.702 13.506 5.868 1.00 0.00 O ATOM 523 CB ASP A 34 3.408 10.662 7.449 1.00 0.00 C ATOM 524 CG ASP A 34 2.699 9.939 8.596 1.00 0.00 C ATOM 525 OD1 ASP A 34 1.703 10.494 9.110 1.00 0.00 O ATOM 526 OD2 ASP A 34 3.174 8.836 8.944 1.00 0.00 O ATOM 0 H ASP A 34 1.530 9.842 6.118 1.00 0.00 H new ATOM 0 HA ASP A 34 2.052 12.334 7.335 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.829 9.921 6.769 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.243 11.235 7.853 1.00 0.00 H new ATOM 531 N ASP A 35 3.552 11.758 4.443 1.00 0.00 N ATOM 532 CA ASP A 35 4.376 12.328 3.385 1.00 0.00 C ATOM 533 C ASP A 35 3.659 12.216 2.030 1.00 0.00 C ATOM 534 O ASP A 35 3.947 11.301 1.259 1.00 0.00 O ATOM 535 CB ASP A 35 5.743 11.624 3.407 1.00 0.00 C ATOM 536 CG ASP A 35 6.799 12.366 2.592 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.465 12.800 1.469 1.00 0.00 O ATOM 538 OD2 ASP A 35 7.932 12.488 3.104 1.00 0.00 O ATOM 0 H ASP A 35 3.177 10.838 4.212 1.00 0.00 H new ATOM 0 HA ASP A 35 4.541 13.393 3.548 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.084 11.532 4.438 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.633 10.612 3.017 1.00 0.00 H new ATOM 543 N PRO A 36 2.738 13.147 1.720 1.00 0.00 N ATOM 544 CA PRO A 36 2.033 13.212 0.445 1.00 0.00 C ATOM 545 C PRO A 36 2.970 13.309 -0.763 1.00 0.00 C ATOM 546 O PRO A 36 2.693 12.714 -1.802 1.00 0.00 O ATOM 547 CB PRO A 36 1.126 14.444 0.530 1.00 0.00 C ATOM 548 CG PRO A 36 0.898 14.606 2.029 1.00 0.00 C ATOM 549 CD PRO A 36 2.245 14.185 2.611 1.00 0.00 C ATOM 0 HA PRO A 36 1.470 12.292 0.287 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.601 15.324 0.098 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.189 14.292 -0.006 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.644 15.633 2.293 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.085 13.974 2.387 1.00 0.00 H new ATOM 0 HD2 PRO A 36 2.936 15.027 2.655 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.134 13.811 3.629 1.00 0.00 H new ATOM 585 N SER A 39 4.032 10.132 -2.211 1.00 0.00 N ATOM 586 CA SER A 39 2.926 9.280 -2.634 1.00 0.00 C ATOM 587 C SER A 39 3.397 8.269 -3.682 1.00 0.00 C ATOM 588 O SER A 39 3.115 7.080 -3.557 1.00 0.00 O ATOM 589 CB SER A 39 1.771 10.130 -3.177 1.00 0.00 C ATOM 590 OG SER A 39 2.240 11.091 -4.100 1.00 0.00 O ATOM 0 HA SER A 39 2.564 8.727 -1.767 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.036 9.486 -3.659 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.264 10.630 -2.352 1.00 0.00 H new ATOM 0 HG SER A 39 2.507 11.903 -3.620 1.00 0.00 H new ATOM 596 N ALA A 40 4.123 8.744 -4.701 1.00 0.00 N ATOM 597 CA ALA A 40 4.685 7.920 -5.763 1.00 0.00 C ATOM 598 C ALA A 40 5.582 6.811 -5.205 1.00 0.00 C ATOM 599 O ALA A 40 5.459 5.658 -5.615 1.00 0.00 O ATOM 600 CB ALA A 40 5.461 8.809 -6.738 1.00 0.00 C ATOM 0 H ALA A 40 4.338 9.736 -4.807 1.00 0.00 H new ATOM 0 HA ALA A 40 3.867 7.431 -6.291 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.883 8.195 -7.534 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.788 9.550 -7.169 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.266 9.316 -6.206 1.00 0.00 H new ATOM 606 N ASN A 41 6.480 7.157 -4.274 1.00 0.00 N ATOM 607 CA ASN A 41 7.396 6.206 -3.656 1.00 0.00 C ATOM 608 C ASN A 41 6.613 5.145 -2.880 1.00 0.00 C ATOM 609 O ASN A 41 6.820 3.954 -3.094 1.00 0.00 O ATOM 610 CB ASN A 41 8.385 6.953 -2.752 1.00 0.00 C ATOM 611 CG ASN A 41 9.438 6.037 -2.125 1.00 0.00 C ATOM 612 OD1 ASN A 41 9.680 4.930 -2.599 1.00 0.00 O ATOM 613 ND2 ASN A 41 10.078 6.502 -1.050 1.00 0.00 N ATOM 0 H ASN A 41 6.587 8.111 -3.930 1.00 0.00 H new ATOM 0 HA ASN A 41 7.966 5.693 -4.430 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.886 7.727 -3.334 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.833 7.457 -1.959 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.793 5.933 -0.596 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.852 7.426 -0.682 1.00 0.00 H new ATOM 620 N VAL A 42 5.706 5.580 -1.997 1.00 0.00 N ATOM 621 CA VAL A 42 4.845 4.711 -1.203 1.00 0.00 C ATOM 622 C VAL A 42 4.078 3.735 -2.102 1.00 0.00 C ATOM 623 O VAL A 42 4.053 2.540 -1.817 1.00 0.00 O ATOM 624 CB VAL A 42 3.914 5.572 -0.331 1.00 0.00 C ATOM 625 CG1 VAL A 42 2.774 4.756 0.288 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.714 6.220 0.807 1.00 0.00 C ATOM 0 H VAL A 42 5.551 6.571 -1.814 1.00 0.00 H new ATOM 0 HA VAL A 42 5.453 4.099 -0.537 1.00 0.00 H new ATOM 0 HB VAL A 42 3.482 6.329 -0.985 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.146 5.409 0.894 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.174 4.309 -0.505 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.190 3.968 0.916 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.048 6.828 1.420 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.165 5.442 1.423 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.498 6.851 0.388 1.00 0.00 H new ATOM 636 N LEU A 43 3.468 4.234 -3.184 1.00 0.00 N ATOM 637 CA LEU A 43 2.769 3.412 -4.165 1.00 0.00 C ATOM 638 C LEU A 43 3.715 2.385 -4.789 1.00 0.00 C ATOM 639 O LEU A 43 3.352 1.218 -4.897 1.00 0.00 O ATOM 640 CB LEU A 43 2.140 4.296 -5.252 1.00 0.00 C ATOM 641 CG LEU A 43 0.872 5.024 -4.778 1.00 0.00 C ATOM 642 CD1 LEU A 43 0.545 6.165 -5.748 1.00 0.00 C ATOM 643 CD2 LEU A 43 -0.328 4.069 -4.720 1.00 0.00 C ATOM 0 H LEU A 43 3.449 5.231 -3.400 1.00 0.00 H new ATOM 0 HA LEU A 43 1.973 2.871 -3.653 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.873 5.032 -5.582 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.896 3.679 -6.117 1.00 0.00 H new ATOM 0 HG LEU A 43 1.061 5.413 -3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.354 6.682 -5.412 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.378 6.868 -5.777 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.379 5.758 -6.745 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.210 4.613 -4.381 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.514 3.658 -5.712 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.114 3.257 -4.025 1.00 0.00 H new ATOM 655 N GLY A 44 4.919 2.809 -5.194 1.00 0.00 N ATOM 656 CA GLY A 44 5.928 1.934 -5.776 1.00 0.00 C ATOM 657 C GLY A 44 6.278 0.776 -4.841 1.00 0.00 C ATOM 658 O GLY A 44 6.220 -0.384 -5.243 1.00 0.00 O ATOM 0 H GLY A 44 5.217 3.782 -5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.564 1.539 -6.724 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.827 2.510 -5.995 1.00 0.00 H new ATOM 662 N GLU A 45 6.631 1.101 -3.592 1.00 0.00 N ATOM 663 CA GLU A 45 6.971 0.141 -2.550 1.00 0.00 C ATOM 664 C GLU A 45 5.804 -0.813 -2.285 1.00 0.00 C ATOM 665 O GLU A 45 6.009 -2.017 -2.149 1.00 0.00 O ATOM 666 CB GLU A 45 7.345 0.894 -1.267 1.00 0.00 C ATOM 667 CG GLU A 45 8.640 1.699 -1.424 1.00 0.00 C ATOM 668 CD GLU A 45 8.854 2.622 -0.228 1.00 0.00 C ATOM 669 OE1 GLU A 45 8.160 3.661 -0.178 1.00 0.00 O ATOM 670 OE2 GLU A 45 9.705 2.272 0.618 1.00 0.00 O ATOM 0 H GLU A 45 6.688 2.069 -3.275 1.00 0.00 H new ATOM 0 HA GLU A 45 7.821 -0.454 -2.883 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.532 1.567 -0.993 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.459 0.182 -0.450 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.486 1.019 -1.520 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.598 2.288 -2.340 1.00 0.00 H new ATOM 677 N ALA A 46 4.582 -0.275 -2.213 1.00 0.00 N ATOM 678 CA ALA A 46 3.375 -1.053 -1.991 1.00 0.00 C ATOM 679 C ALA A 46 3.120 -2.031 -3.140 1.00 0.00 C ATOM 680 O ALA A 46 2.769 -3.180 -2.888 1.00 0.00 O ATOM 681 CB ALA A 46 2.189 -0.114 -1.763 1.00 0.00 C ATOM 0 H ALA A 46 4.409 0.726 -2.309 1.00 0.00 H new ATOM 0 HA ALA A 46 3.507 -1.659 -1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.286 -0.702 -1.597 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.381 0.510 -0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.053 0.520 -2.639 1.00 0.00 H new ATOM 687 N GLN A 47 3.306 -1.593 -4.392 1.00 0.00 N ATOM 688 CA GLN A 47 3.138 -2.444 -5.563 1.00 0.00 C ATOM 689 C GLN A 47 4.204 -3.541 -5.579 1.00 0.00 C ATOM 690 O GLN A 47 3.893 -4.693 -5.865 1.00 0.00 O ATOM 691 CB GLN A 47 3.144 -1.607 -6.853 1.00 0.00 C ATOM 692 CG GLN A 47 2.217 -2.193 -7.931 1.00 0.00 C ATOM 693 CD GLN A 47 2.536 -3.643 -8.290 1.00 0.00 C ATOM 694 OE1 GLN A 47 1.767 -4.548 -7.972 1.00 0.00 O ATOM 695 NE2 GLN A 47 3.672 -3.869 -8.951 1.00 0.00 N ATOM 0 H GLN A 47 3.578 -0.636 -4.615 1.00 0.00 H new ATOM 0 HA GLN A 47 2.166 -2.934 -5.508 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.833 -0.588 -6.624 1.00 0.00 H new ATOM 0 HB3 GLN A 47 4.161 -1.550 -7.242 1.00 0.00 H new ATOM 0 HG2 GLN A 47 1.186 -2.132 -7.584 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.287 -1.581 -8.830 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.283 -3.090 -9.196 1.00 0.00 H new ATOM 0 HE22 GLN A 47 3.930 -4.821 -9.211 1.00 0.00 H new ATOM 704 N LYS A 48 5.455 -3.194 -5.258 1.00 0.00 N ATOM 705 CA LYS A 48 6.545 -4.151 -5.139 1.00 0.00 C ATOM 706 C LYS A 48 6.175 -5.239 -4.127 1.00 0.00 C ATOM 707 O LYS A 48 6.274 -6.426 -4.437 1.00 0.00 O ATOM 708 CB LYS A 48 7.833 -3.394 -4.777 1.00 0.00 C ATOM 709 CG LYS A 48 9.111 -4.249 -4.743 1.00 0.00 C ATOM 710 CD LYS A 48 9.328 -5.114 -3.489 1.00 0.00 C ATOM 711 CE LYS A 48 9.217 -4.357 -2.157 1.00 0.00 C ATOM 712 NZ LYS A 48 10.098 -3.179 -2.112 1.00 0.00 N ATOM 0 H LYS A 48 5.735 -2.231 -5.073 1.00 0.00 H new ATOM 0 HA LYS A 48 6.722 -4.662 -6.086 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.975 -2.587 -5.496 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.700 -2.930 -3.800 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.105 -4.906 -5.613 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.968 -3.585 -4.851 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.598 -5.924 -3.493 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.314 -5.574 -3.548 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.185 -4.042 -2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.470 -5.029 -1.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.028 -2.729 -1.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.081 -3.474 -2.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.809 -2.501 -2.845 1.00 0.00 H new ATOM 726 N LEU A 49 5.737 -4.840 -2.927 1.00 0.00 N ATOM 727 CA LEU A 49 5.400 -5.769 -1.857 1.00 0.00 C ATOM 728 C LEU A 49 4.196 -6.642 -2.240 1.00 0.00 C ATOM 729 O LEU A 49 4.205 -7.847 -2.000 1.00 0.00 O ATOM 730 CB LEU A 49 5.178 -5.004 -0.543 1.00 0.00 C ATOM 731 CG LEU A 49 5.492 -5.878 0.683 1.00 0.00 C ATOM 732 CD1 LEU A 49 7.004 -5.957 0.934 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.834 -5.300 1.937 1.00 0.00 C ATOM 0 H LEU A 49 5.608 -3.860 -2.676 1.00 0.00 H new ATOM 0 HA LEU A 49 6.237 -6.450 -1.702 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.809 -4.115 -0.528 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.144 -4.662 -0.491 1.00 0.00 H new ATOM 0 HG LEU A 49 5.101 -6.874 0.476 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.196 -6.581 1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.495 -6.390 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.396 -4.956 1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.067 -5.932 2.794 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.212 -4.293 2.115 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.754 -5.263 1.797 1.00 0.00 H new ATOM 745 N ASN A 50 3.171 -6.037 -2.853 1.00 0.00 N ATOM 746 CA ASN A 50 1.997 -6.723 -3.381 1.00 0.00 C ATOM 747 C ASN A 50 2.414 -7.813 -4.374 1.00 0.00 C ATOM 748 O ASN A 50 2.063 -8.978 -4.203 1.00 0.00 O ATOM 749 CB ASN A 50 1.071 -5.681 -4.031 1.00 0.00 C ATOM 750 CG ASN A 50 -0.037 -6.284 -4.895 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.070 -6.712 -4.385 1.00 0.00 O ATOM 752 ND2 ASN A 50 0.166 -6.307 -6.214 1.00 0.00 N ATOM 0 H ASN A 50 3.140 -5.028 -2.997 1.00 0.00 H new ATOM 0 HA ASN A 50 1.457 -7.219 -2.575 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.617 -5.075 -3.247 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.671 -5.010 -4.645 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.549 -6.689 -6.833 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.036 -5.943 -6.603 1.00 0.00 H new ATOM 759 N ASP A 51 3.164 -7.421 -5.408 1.00 0.00 N ATOM 760 CA ASP A 51 3.599 -8.282 -6.495 1.00 0.00 C ATOM 761 C ASP A 51 4.447 -9.447 -5.980 1.00 0.00 C ATOM 762 O ASP A 51 4.183 -10.597 -6.324 1.00 0.00 O ATOM 763 CB ASP A 51 4.370 -7.439 -7.517 1.00 0.00 C ATOM 764 CG ASP A 51 4.847 -8.280 -8.696 1.00 0.00 C ATOM 765 OD1 ASP A 51 4.023 -8.498 -9.610 1.00 0.00 O ATOM 766 OD2 ASP A 51 6.028 -8.691 -8.662 1.00 0.00 O ATOM 0 H ASP A 51 3.493 -6.461 -5.508 1.00 0.00 H new ATOM 0 HA ASP A 51 2.725 -8.721 -6.977 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.732 -6.633 -7.879 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.228 -6.973 -7.032 1.00 0.00 H new ATOM 771 N SER A 52 5.463 -9.147 -5.160 1.00 0.00 N ATOM 772 CA SER A 52 6.364 -10.145 -4.598 1.00 0.00 C ATOM 773 C SER A 52 5.619 -11.180 -3.748 1.00 0.00 C ATOM 774 O SER A 52 6.019 -12.342 -3.724 1.00 0.00 O ATOM 775 CB SER A 52 7.486 -9.462 -3.809 1.00 0.00 C ATOM 776 OG SER A 52 6.959 -8.677 -2.763 1.00 0.00 O ATOM 0 H SER A 52 5.679 -8.194 -4.869 1.00 0.00 H new ATOM 0 HA SER A 52 6.814 -10.695 -5.425 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.159 -10.215 -3.400 1.00 0.00 H new ATOM 0 HB3 SER A 52 8.077 -8.836 -4.477 1.00 0.00 H new ATOM 0 HG SER A 52 6.535 -7.876 -3.137 1.00 0.00 H new ATOM 782 N GLN A 53 4.526 -10.780 -3.083 1.00 0.00 N ATOM 783 CA GLN A 53 3.692 -11.684 -2.300 1.00 0.00 C ATOM 784 C GLN A 53 2.615 -12.283 -3.210 1.00 0.00 C ATOM 785 O GLN A 53 1.423 -12.179 -2.931 1.00 0.00 O ATOM 786 CB GLN A 53 3.069 -10.917 -1.124 1.00 0.00 C ATOM 787 CG GLN A 53 4.121 -10.464 -0.103 1.00 0.00 C ATOM 788 CD GLN A 53 3.481 -9.643 1.014 1.00 0.00 C ATOM 789 OE1 GLN A 53 3.469 -10.060 2.170 1.00 0.00 O ATOM 790 NE2 GLN A 53 2.948 -8.470 0.671 1.00 0.00 N ATOM 0 H GLN A 53 4.199 -9.814 -3.077 1.00 0.00 H new ATOM 0 HA GLN A 53 4.291 -12.498 -1.892 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.535 -10.046 -1.503 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.334 -11.551 -0.628 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.620 -11.335 0.321 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.886 -9.870 -0.603 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.979 -8.160 -0.300 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.509 -7.882 1.380 1.00 0.00 H new