USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 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 30 GLN : amide:sc= -0.0663 K(o=0.13,f=-2.1) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 152:sc= 0.192 (180deg=0) USER MOD Set 2.1: A 24 GLN : amide:sc= 1.29 K(o=2.7,f=-4!) USER MOD Set 2.2: A 53 GLN : amide:sc= 1.36 K(o=2.7,f=-4) USER MOD Single : A 19 ASN : amide:sc= 0.557 K(o=0.56,f=-0.16) USER MOD Single : A 21 ASN : amide:sc= 0.0883 K(o=0.088,f=-6.3!) USER MOD Single : A 26 ASN : amide:sc= -0.321 X(o=-0.32,f=-0.099) USER MOD Single : A 31 SER OG : rot 78:sc= 0.219 USER MOD Single : A 39 SER OG : rot -88:sc= 0.6 USER MOD Single : A 41 ASN : amide:sc= -0.0516 X(o=-0.052,f=0) USER MOD Single : A 47 GLN :FLIP amide:sc=-0.00323 F(o=-0.65,f=-0.0032) USER MOD Single : A 48 LYS NZ :NH3+ 155:sc= 0.0428 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0494 X(o=-0.049,f=-0.46) USER MOD Single : A 52 SER OG : rot -27:sc= 0.722 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.636 -8.972 -2.244 1.00 0.00 N ATOM 281 CA ASN A 19 -1.547 -9.720 -1.625 1.00 0.00 C ATOM 282 C ASN A 19 -0.983 -8.998 -0.399 1.00 0.00 C ATOM 283 O ASN A 19 -0.231 -9.610 0.359 1.00 0.00 O ATOM 284 CB ASN A 19 -0.432 -9.980 -2.644 1.00 0.00 C ATOM 285 CG ASN A 19 -0.935 -10.575 -3.959 1.00 0.00 C ATOM 286 OD1 ASN A 19 -1.886 -11.352 -3.981 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.293 -10.206 -5.069 1.00 0.00 N ATOM 0 HA ASN A 19 -1.956 -10.673 -1.288 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.085 -9.043 -2.852 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.300 -10.657 -2.205 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.588 -10.571 -5.974 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.493 -9.558 -5.012 1.00 0.00 H new ATOM 294 N LEU A 20 -1.335 -7.721 -0.181 1.00 0.00 N ATOM 295 CA LEU A 20 -0.961 -7.019 1.038 1.00 0.00 C ATOM 296 C LEU A 20 -1.872 -7.453 2.183 1.00 0.00 C ATOM 297 O LEU A 20 -3.071 -7.643 1.980 1.00 0.00 O ATOM 298 CB LEU A 20 -1.076 -5.498 0.877 1.00 0.00 C ATOM 299 CG LEU A 20 -0.205 -4.890 -0.229 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.293 -3.362 -0.141 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.262 -5.301 -0.102 1.00 0.00 C ATOM 0 H LEU A 20 -1.878 -7.161 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 20 0.078 -7.271 1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.118 -5.248 0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.813 -5.028 1.824 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.576 -5.258 -1.186 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.322 -2.916 -0.923 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.329 -3.049 -0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.065 -3.033 0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.838 -4.846 -0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.652 -4.965 0.859 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.343 -6.386 -0.167 1.00 0.00 H new ATOM 313 N ASN A 21 -1.304 -7.575 3.389 1.00 0.00 N ATOM 314 CA ASN A 21 -2.081 -7.763 4.608 1.00 0.00 C ATOM 315 C ASN A 21 -2.426 -6.396 5.208 1.00 0.00 C ATOM 316 O ASN A 21 -1.981 -5.362 4.706 1.00 0.00 O ATOM 317 CB ASN A 21 -1.338 -8.683 5.589 1.00 0.00 C ATOM 318 CG ASN A 21 -0.016 -8.110 6.098 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.031 -6.996 6.614 1.00 0.00 O ATOM 320 ND2 ASN A 21 1.067 -8.877 5.966 1.00 0.00 N ATOM 0 H ASN A 21 -0.296 -7.546 3.541 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.021 -8.265 4.378 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.986 -8.887 6.441 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.144 -9.638 5.100 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.972 -8.544 6.299 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.991 -9.797 5.532 1.00 0.00 H new ATOM 327 N ALA A 22 -3.225 -6.398 6.281 1.00 0.00 N ATOM 328 CA ALA A 22 -3.695 -5.192 6.947 1.00 0.00 C ATOM 329 C ALA A 22 -2.531 -4.291 7.362 1.00 0.00 C ATOM 330 O ALA A 22 -2.486 -3.129 6.968 1.00 0.00 O ATOM 331 CB ALA A 22 -4.555 -5.574 8.155 1.00 0.00 C ATOM 0 H ALA A 22 -3.566 -7.257 6.714 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.304 -4.622 6.245 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.906 -4.670 8.652 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.411 -6.160 7.821 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.961 -6.164 8.853 1.00 0.00 H new ATOM 337 N ASP A 23 -1.590 -4.828 8.148 1.00 0.00 N ATOM 338 CA ASP A 23 -0.450 -4.088 8.678 1.00 0.00 C ATOM 339 C ASP A 23 0.319 -3.373 7.565 1.00 0.00 C ATOM 340 O ASP A 23 0.631 -2.191 7.691 1.00 0.00 O ATOM 341 CB ASP A 23 0.476 -5.033 9.456 1.00 0.00 C ATOM 342 CG ASP A 23 -0.263 -5.762 10.575 1.00 0.00 C ATOM 343 OD1 ASP A 23 -0.866 -6.814 10.265 1.00 0.00 O ATOM 344 OD2 ASP A 23 -0.217 -5.255 11.716 1.00 0.00 O ATOM 0 H ASP A 23 -1.604 -5.807 8.436 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.828 -3.324 9.358 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.908 -5.763 8.771 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.304 -4.463 9.879 1.00 0.00 H new ATOM 349 N GLN A 24 0.612 -4.095 6.477 1.00 0.00 N ATOM 350 CA GLN A 24 1.330 -3.579 5.322 1.00 0.00 C ATOM 351 C GLN A 24 0.568 -2.426 4.669 1.00 0.00 C ATOM 352 O GLN A 24 1.097 -1.318 4.581 1.00 0.00 O ATOM 353 CB GLN A 24 1.554 -4.713 4.317 1.00 0.00 C ATOM 354 CG GLN A 24 2.578 -5.729 4.839 1.00 0.00 C ATOM 355 CD GLN A 24 2.623 -6.991 3.982 1.00 0.00 C ATOM 356 OE1 GLN A 24 1.751 -7.222 3.148 1.00 0.00 O ATOM 357 NE2 GLN A 24 3.641 -7.825 4.193 1.00 0.00 N ATOM 0 H GLN A 24 0.347 -5.075 6.380 1.00 0.00 H new ATOM 0 HA GLN A 24 2.294 -3.191 5.652 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.608 -5.217 4.118 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.900 -4.299 3.370 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.566 -5.269 4.859 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.331 -5.997 5.866 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.347 -7.601 4.894 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.714 -8.687 3.653 1.00 0.00 H new ATOM 366 N ARG A 25 -0.660 -2.684 4.199 1.00 0.00 N ATOM 367 CA ARG A 25 -1.415 -1.706 3.427 1.00 0.00 C ATOM 368 C ARG A 25 -1.739 -0.464 4.260 1.00 0.00 C ATOM 369 O ARG A 25 -1.559 0.653 3.782 1.00 0.00 O ATOM 370 CB ARG A 25 -2.644 -2.348 2.766 1.00 0.00 C ATOM 371 CG ARG A 25 -3.810 -2.641 3.712 1.00 0.00 C ATOM 372 CD ARG A 25 -4.874 -3.447 2.965 1.00 0.00 C ATOM 373 NE ARG A 25 -6.094 -3.574 3.771 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.340 -3.718 3.289 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.583 -3.777 1.971 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.365 -3.803 4.148 1.00 0.00 N ATOM 0 H ARG A 25 -1.148 -3.568 4.345 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.788 -1.353 2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.997 -1.689 1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.337 -3.281 2.293 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.458 -3.198 4.580 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.236 -1.709 4.082 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.107 -2.960 2.018 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.486 -4.437 2.727 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.987 -3.551 4.785 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.812 -3.712 1.307 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.539 -3.887 1.633 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.194 -3.758 5.153 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.317 -3.912 3.797 1.00 0.00 H new ATOM 390 N ASN A 26 -2.186 -0.650 5.508 1.00 0.00 N ATOM 391 CA ASN A 26 -2.461 0.451 6.422 1.00 0.00 C ATOM 392 C ASN A 26 -1.180 1.235 6.709 1.00 0.00 C ATOM 393 O ASN A 26 -1.204 2.463 6.680 1.00 0.00 O ATOM 394 CB ASN A 26 -3.113 -0.054 7.718 1.00 0.00 C ATOM 395 CG ASN A 26 -4.447 -0.778 7.501 1.00 0.00 C ATOM 396 OD1 ASN A 26 -4.715 -1.788 8.147 1.00 0.00 O ATOM 397 ND2 ASN A 26 -5.298 -0.274 6.604 1.00 0.00 N ATOM 0 H ASN A 26 -2.365 -1.571 5.907 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.172 1.126 5.945 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.422 -0.730 8.222 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.275 0.792 8.386 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.196 -0.729 6.441 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.050 0.566 6.081 1.00 0.00 H new ATOM 404 N GLY A 27 -0.065 0.537 6.963 1.00 0.00 N ATOM 405 CA GLY A 27 1.241 1.146 7.166 1.00 0.00 C ATOM 406 C GLY A 27 1.591 2.100 6.025 1.00 0.00 C ATOM 407 O GLY A 27 1.885 3.270 6.269 1.00 0.00 O ATOM 0 H GLY A 27 -0.053 -0.481 7.033 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.249 1.688 8.112 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.001 0.368 7.238 1.00 0.00 H new ATOM 411 N PHE A 28 1.534 1.602 4.783 1.00 0.00 N ATOM 412 CA PHE A 28 1.758 2.414 3.596 1.00 0.00 C ATOM 413 C PHE A 28 0.806 3.612 3.561 1.00 0.00 C ATOM 414 O PHE A 28 1.263 4.723 3.324 1.00 0.00 O ATOM 415 CB PHE A 28 1.623 1.571 2.319 1.00 0.00 C ATOM 416 CG PHE A 28 2.726 0.558 2.063 1.00 0.00 C ATOM 417 CD1 PHE A 28 4.075 0.963 2.044 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.396 -0.762 1.698 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.087 0.040 1.730 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.410 -1.691 1.405 1.00 0.00 C ATOM 421 CZ PHE A 28 4.755 -1.285 1.405 1.00 0.00 C ATOM 0 H PHE A 28 1.331 0.623 4.580 1.00 0.00 H new ATOM 0 HA PHE A 28 2.778 2.796 3.642 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.672 1.039 2.359 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.575 2.247 1.466 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.333 1.987 2.272 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.360 -1.062 1.643 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.121 0.350 1.739 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.155 -2.716 1.180 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.533 -1.991 1.155 1.00 0.00 H new ATOM 431 N ILE A 29 -0.496 3.408 3.801 1.00 0.00 N ATOM 432 CA ILE A 29 -1.489 4.481 3.781 1.00 0.00 C ATOM 433 C ILE A 29 -1.122 5.603 4.757 1.00 0.00 C ATOM 434 O ILE A 29 -1.222 6.771 4.388 1.00 0.00 O ATOM 435 CB ILE A 29 -2.904 3.916 4.018 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.336 3.137 2.764 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.929 5.023 4.310 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.496 2.174 3.017 1.00 0.00 C ATOM 0 H ILE A 29 -0.887 2.491 4.015 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.490 4.934 2.790 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.870 3.265 4.892 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.624 3.845 1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.483 2.575 2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.911 4.577 4.470 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.629 5.570 5.204 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.976 5.708 3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.749 1.658 2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.204 1.443 3.771 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.363 2.733 3.369 1.00 0.00 H new ATOM 450 N GLN A 30 -0.689 5.273 5.982 1.00 0.00 N ATOM 451 CA GLN A 30 -0.254 6.281 6.944 1.00 0.00 C ATOM 452 C GLN A 30 0.963 7.049 6.423 1.00 0.00 C ATOM 453 O GLN A 30 0.996 8.274 6.523 1.00 0.00 O ATOM 454 CB GLN A 30 0.038 5.661 8.320 1.00 0.00 C ATOM 455 CG GLN A 30 -1.183 5.019 8.995 1.00 0.00 C ATOM 456 CD GLN A 30 -2.381 5.962 9.083 1.00 0.00 C ATOM 457 OE1 GLN A 30 -2.450 6.806 9.973 1.00 0.00 O ATOM 458 NE2 GLN A 30 -3.332 5.819 8.158 1.00 0.00 N ATOM 0 H GLN A 30 -0.633 4.314 6.325 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.074 6.988 7.069 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.816 4.906 8.208 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.437 6.434 8.977 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.471 4.126 8.440 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.908 4.695 9.999 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.237 5.106 7.435 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.154 6.423 8.174 1.00 0.00 H new ATOM 467 N SER A 31 1.953 6.347 5.856 1.00 0.00 N ATOM 468 CA SER A 31 3.124 6.978 5.257 1.00 0.00 C ATOM 469 C SER A 31 2.730 7.922 4.115 1.00 0.00 C ATOM 470 O SER A 31 3.299 9.001 3.985 1.00 0.00 O ATOM 471 CB SER A 31 4.106 5.910 4.765 1.00 0.00 C ATOM 472 OG SER A 31 4.426 5.019 5.812 1.00 0.00 O ATOM 0 H SER A 31 1.960 5.328 5.802 1.00 0.00 H new ATOM 0 HA SER A 31 3.614 7.579 6.023 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.669 5.360 3.932 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.014 6.385 4.392 1.00 0.00 H new ATOM 0 HG SER A 31 3.692 4.381 5.934 1.00 0.00 H new ATOM 478 N LEU A 32 1.756 7.513 3.294 1.00 0.00 N ATOM 479 CA LEU A 32 1.259 8.255 2.142 1.00 0.00 C ATOM 480 C LEU A 32 0.545 9.530 2.604 1.00 0.00 C ATOM 481 O LEU A 32 0.769 10.608 2.058 1.00 0.00 O ATOM 482 CB LEU A 32 0.325 7.332 1.337 1.00 0.00 C ATOM 483 CG LEU A 32 0.408 7.525 -0.182 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.317 6.363 -0.871 1.00 0.00 C ATOM 485 CD2 LEU A 32 -0.185 8.861 -0.640 1.00 0.00 C ATOM 0 H LEU A 32 1.278 6.621 3.423 1.00 0.00 H new ATOM 0 HA LEU A 32 2.083 8.567 1.500 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.564 6.295 1.574 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.702 7.503 1.658 1.00 0.00 H new ATOM 0 HG LEU A 32 1.462 7.538 -0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.264 6.491 -1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.158 5.422 -0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.361 6.349 -0.558 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.100 8.945 -1.723 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.236 8.910 -0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.358 9.681 -0.169 1.00 0.00 H new ATOM 497 N LYS A 33 -0.312 9.399 3.622 1.00 0.00 N ATOM 498 CA LYS A 33 -1.038 10.492 4.242 1.00 0.00 C ATOM 499 C LYS A 33 -0.069 11.518 4.831 1.00 0.00 C ATOM 500 O LYS A 33 -0.233 12.717 4.613 1.00 0.00 O ATOM 501 CB LYS A 33 -1.958 9.895 5.311 1.00 0.00 C ATOM 502 CG LYS A 33 -2.870 10.942 5.956 1.00 0.00 C ATOM 503 CD LYS A 33 -3.936 10.265 6.825 1.00 0.00 C ATOM 504 CE LYS A 33 -3.339 9.574 8.056 1.00 0.00 C ATOM 505 NZ LYS A 33 -4.391 9.014 8.919 1.00 0.00 N ATOM 0 H LYS A 33 -0.520 8.495 4.045 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.638 11.023 3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.570 9.113 4.862 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.352 9.422 6.083 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.276 11.624 6.564 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.350 11.541 5.182 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.663 11.010 7.148 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.475 9.531 6.226 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.665 8.778 7.738 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.743 10.289 8.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.015 8.195 9.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.707 9.738 9.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.196 8.713 8.334 1.00 0.00 H new ATOM 519 N ASP A 34 0.939 11.040 5.569 1.00 0.00 N ATOM 520 CA ASP A 34 1.958 11.871 6.191 1.00 0.00 C ATOM 521 C ASP A 34 2.812 12.581 5.137 1.00 0.00 C ATOM 522 O ASP A 34 3.089 13.771 5.276 1.00 0.00 O ATOM 523 CB ASP A 34 2.824 11.000 7.109 1.00 0.00 C ATOM 524 CG ASP A 34 3.850 11.836 7.868 1.00 0.00 C ATOM 525 OD1 ASP A 34 3.430 12.517 8.828 1.00 0.00 O ATOM 526 OD2 ASP A 34 5.036 11.782 7.476 1.00 0.00 O ATOM 0 H ASP A 34 1.066 10.044 5.750 1.00 0.00 H new ATOM 0 HA ASP A 34 1.474 12.646 6.785 1.00 0.00 H new ATOM 0 HB2 ASP A 34 2.187 10.472 7.818 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.337 10.243 6.516 1.00 0.00 H new ATOM 531 N ASP A 35 3.228 11.847 4.098 1.00 0.00 N ATOM 532 CA ASP A 35 4.118 12.317 3.046 1.00 0.00 C ATOM 533 C ASP A 35 3.406 12.249 1.690 1.00 0.00 C ATOM 534 O ASP A 35 3.664 11.326 0.917 1.00 0.00 O ATOM 535 CB ASP A 35 5.396 11.465 3.041 1.00 0.00 C ATOM 536 CG ASP A 35 6.112 11.485 4.389 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.567 12.583 4.775 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.193 10.400 5.005 1.00 0.00 O ATOM 0 H ASP A 35 2.941 10.877 3.968 1.00 0.00 H new ATOM 0 HA ASP A 35 4.392 13.355 3.232 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.143 10.437 2.782 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.071 11.832 2.268 1.00 0.00 H new ATOM 543 N PRO A 36 2.525 13.213 1.367 1.00 0.00 N ATOM 544 CA PRO A 36 1.857 13.273 0.072 1.00 0.00 C ATOM 545 C PRO A 36 2.871 13.494 -1.056 1.00 0.00 C ATOM 546 O PRO A 36 2.669 13.018 -2.172 1.00 0.00 O ATOM 547 CB PRO A 36 0.856 14.426 0.181 1.00 0.00 C ATOM 548 CG PRO A 36 1.487 15.346 1.223 1.00 0.00 C ATOM 549 CD PRO A 36 2.156 14.362 2.181 1.00 0.00 C ATOM 0 HA PRO A 36 1.349 12.340 -0.171 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.722 14.933 -0.774 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.127 14.076 0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.209 16.029 0.775 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.740 15.958 1.728 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.033 14.807 2.651 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.477 14.072 2.983 1.00 0.00 H new ATOM 585 N SER A 39 3.908 10.265 -2.438 1.00 0.00 N ATOM 586 CA SER A 39 2.777 9.466 -2.893 1.00 0.00 C ATOM 587 C SER A 39 3.227 8.410 -3.905 1.00 0.00 C ATOM 588 O SER A 39 2.999 7.220 -3.695 1.00 0.00 O ATOM 589 CB SER A 39 1.683 10.369 -3.478 1.00 0.00 C ATOM 590 OG SER A 39 2.229 11.297 -4.393 1.00 0.00 O ATOM 0 HA SER A 39 2.357 8.941 -2.035 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.931 9.758 -3.978 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.177 10.901 -2.673 1.00 0.00 H new ATOM 0 HG SER A 39 2.515 12.101 -3.912 1.00 0.00 H new ATOM 596 N ALA A 40 3.875 8.851 -4.989 1.00 0.00 N ATOM 597 CA ALA A 40 4.396 7.993 -6.045 1.00 0.00 C ATOM 598 C ALA A 40 5.338 6.918 -5.495 1.00 0.00 C ATOM 599 O ALA A 40 5.236 5.755 -5.880 1.00 0.00 O ATOM 600 CB ALA A 40 5.109 8.854 -7.092 1.00 0.00 C ATOM 0 H ALA A 40 4.053 9.841 -5.155 1.00 0.00 H new ATOM 0 HA ALA A 40 3.558 7.473 -6.509 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.500 8.215 -7.884 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.404 9.568 -7.517 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.931 9.393 -6.621 1.00 0.00 H new ATOM 606 N ASN A 41 6.250 7.306 -4.595 1.00 0.00 N ATOM 607 CA ASN A 41 7.205 6.395 -3.979 1.00 0.00 C ATOM 608 C ASN A 41 6.480 5.298 -3.199 1.00 0.00 C ATOM 609 O ASN A 41 6.727 4.118 -3.432 1.00 0.00 O ATOM 610 CB ASN A 41 8.163 7.183 -3.079 1.00 0.00 C ATOM 611 CG ASN A 41 9.151 6.265 -2.361 1.00 0.00 C ATOM 612 OD1 ASN A 41 10.214 5.957 -2.894 1.00 0.00 O ATOM 613 ND2 ASN A 41 8.805 5.825 -1.148 1.00 0.00 N ATOM 0 H ASN A 41 6.341 8.270 -4.276 1.00 0.00 H new ATOM 0 HA ASN A 41 7.789 5.907 -4.759 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.712 7.909 -3.679 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.590 7.747 -2.343 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.433 5.210 -0.630 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.913 6.104 -0.740 1.00 0.00 H new ATOM 620 N VAL A 42 5.591 5.688 -2.279 1.00 0.00 N ATOM 621 CA VAL A 42 4.847 4.763 -1.434 1.00 0.00 C ATOM 622 C VAL A 42 3.979 3.826 -2.281 1.00 0.00 C ATOM 623 O VAL A 42 3.917 2.635 -1.987 1.00 0.00 O ATOM 624 CB VAL A 42 4.036 5.548 -0.389 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.076 4.634 0.379 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.974 6.209 0.632 1.00 0.00 C ATOM 0 H VAL A 42 5.369 6.668 -2.102 1.00 0.00 H new ATOM 0 HA VAL A 42 5.544 4.124 -0.892 1.00 0.00 H new ATOM 0 HB VAL A 42 3.466 6.302 -0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.519 5.222 1.109 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.380 4.169 -0.319 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.645 3.860 0.894 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.384 6.760 1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.558 5.441 1.140 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.647 6.895 0.117 1.00 0.00 H new ATOM 636 N LEU A 43 3.328 4.343 -3.333 1.00 0.00 N ATOM 637 CA LEU A 43 2.606 3.521 -4.300 1.00 0.00 C ATOM 638 C LEU A 43 3.549 2.494 -4.932 1.00 0.00 C ATOM 639 O LEU A 43 3.184 1.328 -5.053 1.00 0.00 O ATOM 640 CB LEU A 43 1.955 4.399 -5.380 1.00 0.00 C ATOM 641 CG LEU A 43 0.702 5.135 -4.879 1.00 0.00 C ATOM 642 CD1 LEU A 43 0.366 6.297 -5.821 1.00 0.00 C ATOM 643 CD2 LEU A 43 -0.507 4.193 -4.813 1.00 0.00 C ATOM 0 H LEU A 43 3.290 5.343 -3.533 1.00 0.00 H new ATOM 0 HA LEU A 43 1.813 2.986 -3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.682 5.130 -5.734 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.687 3.777 -6.234 1.00 0.00 H new ATOM 0 HG LEU A 43 0.916 5.509 -3.878 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.523 6.813 -5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.203 6.994 -5.852 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.179 5.911 -6.823 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.378 4.743 -4.455 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.713 3.795 -5.807 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.291 3.371 -4.130 1.00 0.00 H new ATOM 655 N GLY A 44 4.758 2.918 -5.318 1.00 0.00 N ATOM 656 CA GLY A 44 5.796 2.043 -5.840 1.00 0.00 C ATOM 657 C GLY A 44 6.112 0.900 -4.873 1.00 0.00 C ATOM 658 O GLY A 44 6.112 -0.262 -5.274 1.00 0.00 O ATOM 0 H GLY A 44 5.040 3.897 -5.273 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.477 1.632 -6.798 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.700 2.622 -6.027 1.00 0.00 H new ATOM 662 N GLU A 45 6.370 1.228 -3.601 1.00 0.00 N ATOM 663 CA GLU A 45 6.667 0.245 -2.566 1.00 0.00 C ATOM 664 C GLU A 45 5.490 -0.708 -2.342 1.00 0.00 C ATOM 665 O GLU A 45 5.701 -1.904 -2.154 1.00 0.00 O ATOM 666 CB GLU A 45 7.056 0.941 -1.253 1.00 0.00 C ATOM 667 CG GLU A 45 8.337 1.779 -1.365 1.00 0.00 C ATOM 668 CD GLU A 45 9.539 0.937 -1.783 1.00 0.00 C ATOM 669 OE1 GLU A 45 10.014 0.158 -0.928 1.00 0.00 O ATOM 670 OE2 GLU A 45 9.961 1.084 -2.951 1.00 0.00 O ATOM 0 H GLU A 45 6.377 2.191 -3.264 1.00 0.00 H new ATOM 0 HA GLU A 45 7.514 -0.349 -2.909 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.236 1.585 -0.935 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.190 0.188 -0.477 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.185 2.578 -2.091 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.544 2.254 -0.406 1.00 0.00 H new ATOM 677 N ALA A 46 4.258 -0.190 -2.364 1.00 0.00 N ATOM 678 CA ALA A 46 3.053 -0.983 -2.183 1.00 0.00 C ATOM 679 C ALA A 46 2.876 -1.985 -3.327 1.00 0.00 C ATOM 680 O ALA A 46 2.631 -3.163 -3.073 1.00 0.00 O ATOM 681 CB ALA A 46 1.847 -0.054 -2.029 1.00 0.00 C ATOM 0 H ALA A 46 4.075 0.803 -2.510 1.00 0.00 H new ATOM 0 HA ALA A 46 3.142 -1.573 -1.270 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.944 -0.649 -1.893 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.992 0.589 -1.161 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.745 0.561 -2.923 1.00 0.00 H new ATOM 687 N GLN A 47 3.020 -1.525 -4.577 1.00 0.00 N ATOM 688 CA GLN A 47 2.994 -2.372 -5.764 1.00 0.00 C ATOM 689 C GLN A 47 4.067 -3.458 -5.676 1.00 0.00 C ATOM 690 O GLN A 47 3.781 -4.622 -5.945 1.00 0.00 O ATOM 691 CB GLN A 47 3.223 -1.526 -7.028 1.00 0.00 C ATOM 692 CG GLN A 47 2.007 -0.683 -7.443 1.00 0.00 C ATOM 693 CD GLN A 47 0.823 -1.470 -8.015 1.00 0.00 C ATOM 694 OE1 GLN A 47 0.956 -2.781 -8.230 1.00 0.00 O flip ATOM 695 NE2 GLN A 47 -0.225 -0.881 -8.273 1.00 0.00 N flip ATOM 0 H GLN A 47 3.160 -0.537 -4.789 1.00 0.00 H new ATOM 0 HA GLN A 47 2.014 -2.847 -5.820 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.072 -0.863 -6.861 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.492 -2.187 -7.852 1.00 0.00 H new ATOM 0 HG2 GLN A 47 1.662 -0.122 -6.574 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.329 0.046 -8.186 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.303 0.121 -8.100 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -1.017 -1.395 -8.660 1.00 0.00 H new ATOM 704 N LYS A 48 5.295 -3.074 -5.307 1.00 0.00 N ATOM 705 CA LYS A 48 6.428 -3.979 -5.188 1.00 0.00 C ATOM 706 C LYS A 48 6.147 -5.075 -4.156 1.00 0.00 C ATOM 707 O LYS A 48 6.363 -6.253 -4.435 1.00 0.00 O ATOM 708 CB LYS A 48 7.682 -3.170 -4.829 1.00 0.00 C ATOM 709 CG LYS A 48 8.940 -4.047 -4.781 1.00 0.00 C ATOM 710 CD LYS A 48 10.215 -3.217 -4.574 1.00 0.00 C ATOM 711 CE LYS A 48 10.254 -2.538 -3.201 1.00 0.00 C ATOM 712 NZ LYS A 48 11.525 -1.825 -2.990 1.00 0.00 N ATOM 0 H LYS A 48 5.526 -2.107 -5.080 1.00 0.00 H new ATOM 0 HA LYS A 48 6.596 -4.479 -6.142 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.822 -2.375 -5.562 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.538 -2.690 -3.861 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.845 -4.772 -3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.023 -4.613 -5.709 1.00 0.00 H new ATOM 0 HD2 LYS A 48 11.087 -3.862 -4.682 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.282 -2.458 -5.354 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.424 -1.837 -3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.121 -3.286 -2.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.384 -1.060 -2.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 12.240 -2.489 -2.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.851 -1.422 -3.892 1.00 0.00 H new ATOM 726 N LEU A 49 5.670 -4.690 -2.966 1.00 0.00 N ATOM 727 CA LEU A 49 5.413 -5.627 -1.883 1.00 0.00 C ATOM 728 C LEU A 49 4.250 -6.561 -2.238 1.00 0.00 C ATOM 729 O LEU A 49 4.317 -7.756 -1.960 1.00 0.00 O ATOM 730 CB LEU A 49 5.183 -4.868 -0.566 1.00 0.00 C ATOM 731 CG LEU A 49 5.469 -5.749 0.663 1.00 0.00 C ATOM 732 CD1 LEU A 49 6.975 -5.857 0.929 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.810 -5.162 1.914 1.00 0.00 C ATOM 0 H LEU A 49 5.454 -3.720 -2.734 1.00 0.00 H new ATOM 0 HA LEU A 49 6.289 -6.260 -1.740 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.824 -3.987 -0.538 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.153 -4.514 -0.527 1.00 0.00 H new ATOM 0 HG LEU A 49 5.061 -6.737 0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.146 -6.485 1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.467 -6.299 0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.385 -4.863 1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.024 -5.800 2.771 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.204 -4.162 2.098 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.732 -5.105 1.765 1.00 0.00 H new ATOM 745 N ASN A 50 3.197 -6.031 -2.874 1.00 0.00 N ATOM 746 CA ASN A 50 2.085 -6.829 -3.375 1.00 0.00 C ATOM 747 C ASN A 50 2.587 -7.865 -4.383 1.00 0.00 C ATOM 748 O ASN A 50 2.266 -9.046 -4.267 1.00 0.00 O ATOM 749 CB ASN A 50 1.022 -5.915 -3.999 1.00 0.00 C ATOM 750 CG ASN A 50 -0.141 -6.713 -4.592 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.101 -7.040 -3.897 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.061 -7.033 -5.885 1.00 0.00 N ATOM 0 H ASN A 50 3.098 -5.032 -3.053 1.00 0.00 H new ATOM 0 HA ASN A 50 1.627 -7.366 -2.544 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.643 -5.230 -3.241 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.479 -5.306 -4.779 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.811 -7.565 -6.326 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.750 -6.745 -6.432 1.00 0.00 H new ATOM 759 N ASP A 51 3.375 -7.417 -5.368 1.00 0.00 N ATOM 760 CA ASP A 51 3.931 -8.262 -6.412 1.00 0.00 C ATOM 761 C ASP A 51 4.767 -9.393 -5.813 1.00 0.00 C ATOM 762 O ASP A 51 4.561 -10.552 -6.164 1.00 0.00 O ATOM 763 CB ASP A 51 4.757 -7.411 -7.383 1.00 0.00 C ATOM 764 CG ASP A 51 5.377 -8.269 -8.482 1.00 0.00 C ATOM 765 OD1 ASP A 51 4.642 -8.579 -9.445 1.00 0.00 O ATOM 766 OD2 ASP A 51 6.574 -8.602 -8.338 1.00 0.00 O ATOM 0 H ASP A 51 3.644 -6.437 -5.456 1.00 0.00 H new ATOM 0 HA ASP A 51 3.113 -8.723 -6.966 1.00 0.00 H new ATOM 0 HB2 ASP A 51 4.122 -6.646 -7.830 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.544 -6.892 -6.836 1.00 0.00 H new ATOM 771 N SER A 52 5.698 -9.065 -4.909 1.00 0.00 N ATOM 772 CA SER A 52 6.564 -10.048 -4.269 1.00 0.00 C ATOM 773 C SER A 52 5.761 -11.117 -3.517 1.00 0.00 C ATOM 774 O SER A 52 6.172 -12.275 -3.482 1.00 0.00 O ATOM 775 CB SER A 52 7.571 -9.346 -3.351 1.00 0.00 C ATOM 776 OG SER A 52 6.932 -8.776 -2.230 1.00 0.00 O ATOM 0 H SER A 52 5.868 -8.107 -4.604 1.00 0.00 H new ATOM 0 HA SER A 52 7.117 -10.571 -5.050 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.323 -10.061 -3.019 1.00 0.00 H new ATOM 0 HB3 SER A 52 8.094 -8.569 -3.908 1.00 0.00 H new ATOM 0 HG SER A 52 6.002 -8.563 -2.456 1.00 0.00 H new ATOM 782 N GLN A 53 4.616 -10.733 -2.935 1.00 0.00 N ATOM 783 CA GLN A 53 3.738 -11.628 -2.190 1.00 0.00 C ATOM 784 C GLN A 53 2.686 -12.296 -3.089 1.00 0.00 C ATOM 785 O GLN A 53 1.774 -12.940 -2.573 1.00 0.00 O ATOM 786 CB GLN A 53 3.065 -10.835 -1.061 1.00 0.00 C ATOM 787 CG GLN A 53 4.077 -10.385 0.001 1.00 0.00 C ATOM 788 CD GLN A 53 3.396 -9.551 1.082 1.00 0.00 C ATOM 789 OE1 GLN A 53 3.291 -9.978 2.229 1.00 0.00 O ATOM 790 NE2 GLN A 53 2.933 -8.356 0.716 1.00 0.00 N ATOM 0 H GLN A 53 4.274 -9.773 -2.973 1.00 0.00 H new ATOM 0 HA GLN A 53 4.342 -12.434 -1.772 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.564 -9.962 -1.479 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.296 -11.450 -0.593 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.549 -11.258 0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.869 -9.802 -0.469 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.042 -8.040 -0.248 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.470 -7.757 1.400 1.00 0.00 H new