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= 0.438 K(o=0.44,f=-0.2) USER MOD Single : A 21 ASN : amide:sc= 0.504 K(o=0.5,f=-4.9!) USER MOD Single : A 24 GLN : amide:sc= -0.197 K(o=-0.2,f=-1.5) USER MOD Single : A 26 ASN : amide:sc= 0.862 K(o=0.86,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.13) USER MOD Single : A 31 SER OG : rot 73:sc= 0.51 USER MOD Single : A 33 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0224) USER MOD Single : A 39 SER OG : rot 27:sc= 0.159 USER MOD Single : A 41 ASN : amide:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 47 GLN : amide:sc= 0.242 X(o=0.24,f=-0.12) USER MOD Single : A 48 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0243) USER MOD Single : A 50 ASN : amide:sc= -0.0861 K(o=-0.086,f=-0.59) USER MOD Single : A 52 SER OG : rot -26:sc= 0.881 USER MOD Single : A 53 GLN : amide:sc= -0.0282 X(o=-0.028,f=0) USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.737 -8.787 -2.045 1.00 0.00 N ATOM 281 CA ASN A 19 -1.632 -9.639 -1.611 1.00 0.00 C ATOM 282 C ASN A 19 -0.923 -9.058 -0.388 1.00 0.00 C ATOM 283 O ASN A 19 -0.175 -9.775 0.276 1.00 0.00 O ATOM 284 CB ASN A 19 -0.628 -9.829 -2.751 1.00 0.00 C ATOM 285 CG ASN A 19 -1.270 -10.321 -4.047 1.00 0.00 C ATOM 286 OD1 ASN A 19 -2.227 -11.091 -4.027 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.739 -9.875 -5.187 1.00 0.00 N ATOM 0 HA ASN A 19 -2.051 -10.606 -1.333 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.122 -8.883 -2.941 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.135 -10.542 -2.439 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.128 -10.173 -6.082 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.056 -9.236 -5.164 1.00 0.00 H new ATOM 294 N LEU A 20 -1.159 -7.777 -0.072 1.00 0.00 N ATOM 295 CA LEU A 20 -0.721 -7.191 1.185 1.00 0.00 C ATOM 296 C LEU A 20 -1.537 -7.788 2.333 1.00 0.00 C ATOM 297 O LEU A 20 -2.551 -8.449 2.115 1.00 0.00 O ATOM 298 CB LEU A 20 -0.925 -5.668 1.165 1.00 0.00 C ATOM 299 CG LEU A 20 -0.167 -4.930 0.054 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.408 -3.424 0.209 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.337 -5.196 0.104 1.00 0.00 C ATOM 0 H LEU A 20 -1.656 -7.128 -0.682 1.00 0.00 H new ATOM 0 HA LEU A 20 0.338 -7.408 1.324 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.990 -5.460 1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.615 -5.262 2.128 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.538 -5.295 -0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.126 -2.887 -0.575 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.475 -3.216 0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.046 -3.096 1.184 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.830 -4.652 -0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.734 -4.862 1.063 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.522 -6.264 -0.013 1.00 0.00 H new ATOM 313 N ASN A 21 -1.094 -7.525 3.564 1.00 0.00 N ATOM 314 CA ASN A 21 -1.844 -7.802 4.779 1.00 0.00 C ATOM 315 C ASN A 21 -2.248 -6.467 5.410 1.00 0.00 C ATOM 316 O ASN A 21 -1.944 -5.403 4.868 1.00 0.00 O ATOM 317 CB ASN A 21 -1.021 -8.694 5.718 1.00 0.00 C ATOM 318 CG ASN A 21 0.311 -8.062 6.114 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.336 -7.070 6.837 1.00 0.00 O ATOM 320 ND2 ASN A 21 1.421 -8.634 5.644 1.00 0.00 N ATOM 0 H ASN A 21 -0.182 -7.104 3.742 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.755 -8.359 4.561 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.602 -8.901 6.617 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.834 -9.651 5.232 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.334 -8.248 5.883 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.356 -9.458 5.046 1.00 0.00 H new ATOM 327 N ALA A 22 -2.944 -6.526 6.551 1.00 0.00 N ATOM 328 CA ALA A 22 -3.431 -5.348 7.252 1.00 0.00 C ATOM 329 C ALA A 22 -2.276 -4.425 7.643 1.00 0.00 C ATOM 330 O ALA A 22 -2.282 -3.254 7.272 1.00 0.00 O ATOM 331 CB ALA A 22 -4.240 -5.775 8.480 1.00 0.00 C ATOM 0 H ALA A 22 -3.184 -7.404 7.012 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.083 -4.785 6.584 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.603 -4.890 9.002 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.088 -6.383 8.164 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.606 -6.357 9.149 1.00 0.00 H new ATOM 337 N ASP A 23 -1.290 -4.949 8.380 1.00 0.00 N ATOM 338 CA ASP A 23 -0.146 -4.182 8.857 1.00 0.00 C ATOM 339 C ASP A 23 0.567 -3.462 7.709 1.00 0.00 C ATOM 340 O ASP A 23 0.885 -2.282 7.834 1.00 0.00 O ATOM 341 CB ASP A 23 0.815 -5.099 9.624 1.00 0.00 C ATOM 342 CG ASP A 23 2.019 -4.326 10.156 1.00 0.00 C ATOM 343 OD1 ASP A 23 1.856 -3.675 11.211 1.00 0.00 O ATOM 344 OD2 ASP A 23 3.079 -4.397 9.497 1.00 0.00 O ATOM 0 H ASP A 23 -1.269 -5.929 8.662 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.508 -3.411 9.537 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.287 -5.569 10.454 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.156 -5.900 8.969 1.00 0.00 H new ATOM 349 N GLN A 24 0.808 -4.167 6.598 1.00 0.00 N ATOM 350 CA GLN A 24 1.468 -3.611 5.426 1.00 0.00 C ATOM 351 C GLN A 24 0.670 -2.452 4.834 1.00 0.00 C ATOM 352 O GLN A 24 1.193 -1.343 4.739 1.00 0.00 O ATOM 353 CB GLN A 24 1.681 -4.707 4.373 1.00 0.00 C ATOM 354 CG GLN A 24 2.767 -5.711 4.778 1.00 0.00 C ATOM 355 CD GLN A 24 4.186 -5.159 4.657 1.00 0.00 C ATOM 356 OE1 GLN A 24 4.397 -3.991 4.339 1.00 0.00 O ATOM 357 NE2 GLN A 24 5.176 -6.019 4.900 1.00 0.00 N ATOM 0 H GLN A 24 0.546 -5.147 6.493 1.00 0.00 H new ATOM 0 HA GLN A 24 2.437 -3.221 5.737 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.743 -5.238 4.212 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.954 -4.246 3.424 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.595 -6.024 5.808 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.678 -6.601 4.155 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.963 -6.981 5.162 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.146 -5.714 4.824 1.00 0.00 H new ATOM 366 N ARG A 25 -0.582 -2.700 4.423 1.00 0.00 N ATOM 367 CA ARG A 25 -1.370 -1.695 3.720 1.00 0.00 C ATOM 368 C ARG A 25 -1.625 -0.470 4.601 1.00 0.00 C ATOM 369 O ARG A 25 -1.443 0.655 4.142 1.00 0.00 O ATOM 370 CB ARG A 25 -2.644 -2.302 3.116 1.00 0.00 C ATOM 371 CG ARG A 25 -3.761 -2.593 4.124 1.00 0.00 C ATOM 372 CD ARG A 25 -4.914 -3.320 3.429 1.00 0.00 C ATOM 373 NE ARG A 25 -4.517 -4.671 3.012 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.137 -5.408 2.073 1.00 0.00 C ATOM 375 NH1 ARG A 25 -6.165 -4.921 1.365 1.00 0.00 N ATOM 376 NH2 ARG A 25 -4.724 -6.658 1.831 1.00 0.00 N ATOM 0 H ARG A 25 -1.064 -3.587 4.568 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.788 -1.332 2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.028 -1.621 2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.381 -3.230 2.609 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.375 -3.203 4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.119 -1.661 4.562 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.768 -3.381 4.104 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.236 -2.748 2.559 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.705 -5.084 3.472 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.495 -3.970 1.532 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.618 -5.501 0.659 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.942 -7.048 2.358 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.191 -7.221 1.120 1.00 0.00 H new ATOM 390 N ASN A 26 -2.011 -0.683 5.866 1.00 0.00 N ATOM 391 CA ASN A 26 -2.177 0.396 6.832 1.00 0.00 C ATOM 392 C ASN A 26 -0.855 1.134 7.045 1.00 0.00 C ATOM 393 O ASN A 26 -0.856 2.357 7.145 1.00 0.00 O ATOM 394 CB ASN A 26 -2.747 -0.122 8.159 1.00 0.00 C ATOM 395 CG ASN A 26 -4.242 -0.428 8.050 1.00 0.00 C ATOM 396 OD1 ASN A 26 -5.071 0.390 8.441 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.599 -1.600 7.522 1.00 0.00 N ATOM 0 H ASN A 26 -2.215 -1.609 6.242 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.899 1.104 6.426 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.212 -1.023 8.458 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.583 0.620 8.940 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.586 -1.840 7.433 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.885 -2.256 7.207 1.00 0.00 H new ATOM 404 N GLY A 27 0.267 0.407 7.094 1.00 0.00 N ATOM 405 CA GLY A 27 1.599 0.985 7.185 1.00 0.00 C ATOM 406 C GLY A 27 1.838 1.998 6.067 1.00 0.00 C ATOM 407 O GLY A 27 2.147 3.155 6.342 1.00 0.00 O ATOM 0 H GLY A 27 0.268 -0.613 7.071 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.722 1.471 8.153 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.347 0.194 7.129 1.00 0.00 H new ATOM 411 N PHE A 28 1.679 1.567 4.809 1.00 0.00 N ATOM 412 CA PHE A 28 1.859 2.424 3.645 1.00 0.00 C ATOM 413 C PHE A 28 0.894 3.616 3.662 1.00 0.00 C ATOM 414 O PHE A 28 1.304 4.729 3.344 1.00 0.00 O ATOM 415 CB PHE A 28 1.725 1.604 2.354 1.00 0.00 C ATOM 416 CG PHE A 28 2.796 0.542 2.151 1.00 0.00 C ATOM 417 CD1 PHE A 28 4.156 0.908 2.127 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.436 -0.801 1.922 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.148 -0.070 1.943 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.430 -1.777 1.726 1.00 0.00 C ATOM 421 CZ PHE A 28 4.786 -1.410 1.737 1.00 0.00 C ATOM 0 H PHE A 28 1.421 0.608 4.576 1.00 0.00 H new ATOM 0 HA PHE A 28 2.867 2.838 3.682 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.749 1.119 2.349 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.746 2.286 1.504 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.437 1.943 2.250 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.393 -1.082 1.897 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.191 0.210 1.960 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.151 -2.808 1.567 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.550 -2.159 1.587 1.00 0.00 H new ATOM 431 N ILE A 29 -0.372 3.402 4.043 1.00 0.00 N ATOM 432 CA ILE A 29 -1.362 4.470 4.168 1.00 0.00 C ATOM 433 C ILE A 29 -0.877 5.529 5.166 1.00 0.00 C ATOM 434 O ILE A 29 -0.899 6.716 4.849 1.00 0.00 O ATOM 435 CB ILE A 29 -2.736 3.878 4.540 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.310 3.143 3.315 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.725 4.953 5.017 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.439 2.172 3.669 1.00 0.00 C ATOM 0 H ILE A 29 -0.736 2.477 4.273 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.484 4.974 3.209 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.593 3.186 5.370 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.682 3.877 2.600 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.509 2.594 2.821 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.678 4.486 5.267 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.323 5.452 5.899 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.877 5.685 4.224 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.799 1.687 2.762 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.066 1.417 4.361 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.257 2.720 4.137 1.00 0.00 H new ATOM 450 N GLN A 30 -0.432 5.107 6.356 1.00 0.00 N ATOM 451 CA GLN A 30 0.101 6.004 7.375 1.00 0.00 C ATOM 452 C GLN A 30 1.333 6.753 6.863 1.00 0.00 C ATOM 453 O GLN A 30 1.461 7.946 7.124 1.00 0.00 O ATOM 454 CB GLN A 30 0.421 5.231 8.663 1.00 0.00 C ATOM 455 CG GLN A 30 -0.840 4.768 9.407 1.00 0.00 C ATOM 456 CD GLN A 30 -1.663 5.938 9.942 1.00 0.00 C ATOM 457 OE1 GLN A 30 -1.188 6.704 10.777 1.00 0.00 O ATOM 458 NE2 GLN A 30 -2.901 6.083 9.465 1.00 0.00 N ATOM 0 H GLN A 30 -0.434 4.126 6.635 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.664 6.746 7.605 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.032 4.363 8.418 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.015 5.863 9.323 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.456 4.171 8.735 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.553 4.121 10.235 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.261 5.427 8.772 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.487 6.850 9.793 1.00 0.00 H new ATOM 467 N SER A 31 2.227 6.077 6.128 1.00 0.00 N ATOM 468 CA SER A 31 3.376 6.720 5.500 1.00 0.00 C ATOM 469 C SER A 31 2.930 7.820 4.532 1.00 0.00 C ATOM 470 O SER A 31 3.549 8.879 4.482 1.00 0.00 O ATOM 471 CB SER A 31 4.249 5.686 4.782 1.00 0.00 C ATOM 472 OG SER A 31 4.629 4.657 5.670 1.00 0.00 O ATOM 0 H SER A 31 2.169 5.073 5.956 1.00 0.00 H new ATOM 0 HA SER A 31 3.972 7.186 6.285 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.703 5.263 3.939 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.137 6.170 4.376 1.00 0.00 H new ATOM 0 HG SER A 31 3.855 4.086 5.859 1.00 0.00 H new ATOM 478 N LEU A 32 1.855 7.575 3.773 1.00 0.00 N ATOM 479 CA LEU A 32 1.298 8.539 2.833 1.00 0.00 C ATOM 480 C LEU A 32 0.722 9.748 3.580 1.00 0.00 C ATOM 481 O LEU A 32 0.984 10.889 3.210 1.00 0.00 O ATOM 482 CB LEU A 32 0.230 7.862 1.958 1.00 0.00 C ATOM 483 CG LEU A 32 0.329 8.272 0.482 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.728 7.521 -0.334 1.00 0.00 C ATOM 485 CD2 LEU A 32 0.145 9.779 0.290 1.00 0.00 C ATOM 0 H LEU A 32 1.347 6.691 3.799 1.00 0.00 H new ATOM 0 HA LEU A 32 2.093 8.901 2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.333 6.780 2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.760 8.117 2.337 1.00 0.00 H new ATOM 0 HG LEU A 32 1.329 8.012 0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.655 7.814 -1.381 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.561 6.448 -0.245 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.721 7.766 0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.223 10.023 -0.769 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.837 10.076 0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.918 10.313 0.843 1.00 0.00 H new ATOM 497 N LYS A 33 -0.061 9.503 4.638 1.00 0.00 N ATOM 498 CA LYS A 33 -0.638 10.552 5.472 1.00 0.00 C ATOM 499 C LYS A 33 0.459 11.406 6.115 1.00 0.00 C ATOM 500 O LYS A 33 0.332 12.627 6.174 1.00 0.00 O ATOM 501 CB LYS A 33 -1.548 9.932 6.541 1.00 0.00 C ATOM 502 CG LYS A 33 -2.826 9.359 5.915 1.00 0.00 C ATOM 503 CD LYS A 33 -3.636 8.510 6.905 1.00 0.00 C ATOM 504 CE LYS A 33 -4.051 9.259 8.177 1.00 0.00 C ATOM 505 NZ LYS A 33 -4.831 10.471 7.873 1.00 0.00 N ATOM 0 H LYS A 33 -0.311 8.561 4.938 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.239 11.207 4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.011 9.142 7.066 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.810 10.687 7.282 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.447 10.178 5.551 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.562 8.750 5.050 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.531 8.142 6.404 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.047 7.637 7.186 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.641 8.597 8.811 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.161 9.533 8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.163 10.901 8.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.232 11.150 7.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.649 10.218 7.283 1.00 0.00 H new ATOM 519 N ASP A 34 1.534 10.763 6.586 1.00 0.00 N ATOM 520 CA ASP A 34 2.691 11.419 7.176 1.00 0.00 C ATOM 521 C ASP A 34 3.424 12.276 6.139 1.00 0.00 C ATOM 522 O ASP A 34 3.777 13.418 6.429 1.00 0.00 O ATOM 523 CB ASP A 34 3.620 10.357 7.775 1.00 0.00 C ATOM 524 CG ASP A 34 4.868 10.981 8.391 1.00 0.00 C ATOM 525 OD1 ASP A 34 4.753 11.477 9.532 1.00 0.00 O ATOM 526 OD2 ASP A 34 5.915 10.954 7.707 1.00 0.00 O ATOM 0 H ASP A 34 1.619 9.747 6.564 1.00 0.00 H new ATOM 0 HA ASP A 34 2.359 12.089 7.969 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.083 9.791 8.536 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.912 9.650 6.999 1.00 0.00 H new ATOM 531 N ASP A 35 3.653 11.718 4.943 1.00 0.00 N ATOM 532 CA ASP A 35 4.366 12.357 3.844 1.00 0.00 C ATOM 533 C ASP A 35 3.441 12.469 2.626 1.00 0.00 C ATOM 534 O ASP A 35 3.526 11.645 1.716 1.00 0.00 O ATOM 535 CB ASP A 35 5.628 11.539 3.538 1.00 0.00 C ATOM 536 CG ASP A 35 6.454 12.172 2.422 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.175 13.146 2.729 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.348 11.674 1.280 1.00 0.00 O ATOM 0 H ASP A 35 3.334 10.777 4.712 1.00 0.00 H new ATOM 0 HA ASP A 35 4.670 13.368 4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.236 11.457 4.439 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.345 10.526 3.251 1.00 0.00 H new ATOM 543 N PRO A 36 2.554 13.479 2.580 1.00 0.00 N ATOM 544 CA PRO A 36 1.644 13.695 1.466 1.00 0.00 C ATOM 545 C PRO A 36 2.369 14.452 0.346 1.00 0.00 C ATOM 546 O PRO A 36 1.947 15.535 -0.057 1.00 0.00 O ATOM 547 CB PRO A 36 0.486 14.492 2.075 1.00 0.00 C ATOM 548 CG PRO A 36 1.200 15.370 3.102 1.00 0.00 C ATOM 549 CD PRO A 36 2.293 14.444 3.637 1.00 0.00 C ATOM 0 HA PRO A 36 1.280 12.776 1.006 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -0.037 15.086 1.326 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.255 13.842 2.541 1.00 0.00 H new ATOM 0 HG2 PRO A 36 1.618 16.268 2.646 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.525 15.698 3.893 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.194 15.006 3.884 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.969 13.945 4.550 1.00 0.00 H new ATOM 585 N SER A 39 3.720 10.490 -2.878 1.00 0.00 N ATOM 586 CA SER A 39 2.558 9.625 -3.007 1.00 0.00 C ATOM 587 C SER A 39 2.832 8.518 -4.026 1.00 0.00 C ATOM 588 O SER A 39 2.498 7.359 -3.789 1.00 0.00 O ATOM 589 CB SER A 39 1.345 10.470 -3.415 1.00 0.00 C ATOM 590 OG SER A 39 1.178 11.553 -2.520 1.00 0.00 O ATOM 0 HA SER A 39 2.346 9.147 -2.051 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.479 10.845 -4.430 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.447 9.852 -3.420 1.00 0.00 H new ATOM 0 HG SER A 39 2.044 11.788 -2.126 1.00 0.00 H new ATOM 596 N ALA A 40 3.459 8.886 -5.151 1.00 0.00 N ATOM 597 CA ALA A 40 3.880 7.966 -6.195 1.00 0.00 C ATOM 598 C ALA A 40 4.872 6.929 -5.663 1.00 0.00 C ATOM 599 O ALA A 40 4.806 5.768 -6.057 1.00 0.00 O ATOM 600 CB ALA A 40 4.496 8.759 -7.350 1.00 0.00 C ATOM 0 H ALA A 40 3.689 9.858 -5.358 1.00 0.00 H new ATOM 0 HA ALA A 40 3.006 7.422 -6.552 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.813 8.072 -8.135 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.756 9.452 -7.751 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.358 9.319 -6.988 1.00 0.00 H new ATOM 606 N ASN A 41 5.787 7.338 -4.773 1.00 0.00 N ATOM 607 CA ASN A 41 6.774 6.440 -4.189 1.00 0.00 C ATOM 608 C ASN A 41 6.088 5.417 -3.285 1.00 0.00 C ATOM 609 O ASN A 41 6.344 4.223 -3.417 1.00 0.00 O ATOM 610 CB ASN A 41 7.839 7.236 -3.425 1.00 0.00 C ATOM 611 CG ASN A 41 9.030 6.361 -3.038 1.00 0.00 C ATOM 612 OD1 ASN A 41 10.049 6.365 -3.722 1.00 0.00 O ATOM 613 ND2 ASN A 41 8.914 5.610 -1.941 1.00 0.00 N ATOM 0 H ASN A 41 5.858 8.300 -4.443 1.00 0.00 H new ATOM 0 HA ASN A 41 7.276 5.898 -4.990 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.183 8.067 -4.040 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.397 7.666 -2.527 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.688 5.014 -1.647 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.052 5.632 -1.397 1.00 0.00 H new ATOM 620 N VAL A 42 5.219 5.887 -2.379 1.00 0.00 N ATOM 621 CA VAL A 42 4.448 5.039 -1.475 1.00 0.00 C ATOM 622 C VAL A 42 3.618 4.026 -2.270 1.00 0.00 C ATOM 623 O VAL A 42 3.636 2.835 -1.961 1.00 0.00 O ATOM 624 CB VAL A 42 3.581 5.903 -0.543 1.00 0.00 C ATOM 625 CG1 VAL A 42 2.628 5.037 0.290 1.00 0.00 C ATOM 626 CG2 VAL A 42 4.465 6.698 0.428 1.00 0.00 C ATOM 0 H VAL A 42 5.033 6.882 -2.256 1.00 0.00 H new ATOM 0 HA VAL A 42 5.131 4.469 -0.845 1.00 0.00 H new ATOM 0 HB VAL A 42 3.006 6.579 -1.176 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.029 5.676 0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.971 4.476 -0.375 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.206 4.342 0.899 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.836 7.304 1.080 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.055 6.008 1.032 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.133 7.348 -0.137 1.00 0.00 H new ATOM 636 N LEU A 43 2.904 4.496 -3.299 1.00 0.00 N ATOM 637 CA LEU A 43 2.144 3.647 -4.206 1.00 0.00 C ATOM 638 C LEU A 43 3.062 2.614 -4.866 1.00 0.00 C ATOM 639 O LEU A 43 2.719 1.436 -4.923 1.00 0.00 O ATOM 640 CB LEU A 43 1.438 4.530 -5.246 1.00 0.00 C ATOM 641 CG LEU A 43 0.664 3.747 -6.321 1.00 0.00 C ATOM 642 CD1 LEU A 43 -0.432 2.867 -5.710 1.00 0.00 C ATOM 643 CD2 LEU A 43 0.037 4.735 -7.311 1.00 0.00 C ATOM 0 H LEU A 43 2.841 5.489 -3.523 1.00 0.00 H new ATOM 0 HA LEU A 43 1.387 3.094 -3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.747 5.196 -4.730 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.181 5.159 -5.736 1.00 0.00 H new ATOM 0 HG LEU A 43 1.368 3.091 -6.833 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.954 2.332 -6.504 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.018 2.150 -5.024 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.141 3.493 -5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.513 4.185 -8.075 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.645 5.399 -6.780 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.823 5.325 -7.783 1.00 0.00 H new ATOM 655 N GLY A 44 4.225 3.057 -5.359 1.00 0.00 N ATOM 656 CA GLY A 44 5.201 2.227 -6.046 1.00 0.00 C ATOM 657 C GLY A 44 5.678 1.063 -5.181 1.00 0.00 C ATOM 658 O GLY A 44 5.548 -0.091 -5.584 1.00 0.00 O ATOM 0 H GLY A 44 4.514 4.032 -5.285 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.763 1.839 -6.965 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.056 2.838 -6.334 1.00 0.00 H new ATOM 662 N GLU A 45 6.230 1.360 -3.998 1.00 0.00 N ATOM 663 CA GLU A 45 6.758 0.344 -3.095 1.00 0.00 C ATOM 664 C GLU A 45 5.657 -0.605 -2.613 1.00 0.00 C ATOM 665 O GLU A 45 5.895 -1.806 -2.505 1.00 0.00 O ATOM 666 CB GLU A 45 7.545 0.985 -1.940 1.00 0.00 C ATOM 667 CG GLU A 45 6.672 1.799 -0.980 1.00 0.00 C ATOM 668 CD GLU A 45 7.511 2.533 0.062 1.00 0.00 C ATOM 669 OE1 GLU A 45 8.112 1.832 0.904 1.00 0.00 O ATOM 670 OE2 GLU A 45 7.538 3.782 -0.001 1.00 0.00 O ATOM 0 H GLU A 45 6.321 2.313 -3.645 1.00 0.00 H new ATOM 0 HA GLU A 45 7.466 -0.271 -3.651 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.054 0.201 -1.379 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.317 1.633 -2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.083 2.520 -1.547 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.967 1.136 -0.478 1.00 0.00 H new ATOM 677 N ALA A 46 4.454 -0.081 -2.341 1.00 0.00 N ATOM 678 CA ALA A 46 3.311 -0.891 -1.947 1.00 0.00 C ATOM 679 C ALA A 46 2.925 -1.867 -3.059 1.00 0.00 C ATOM 680 O ALA A 46 2.719 -3.049 -2.793 1.00 0.00 O ATOM 681 CB ALA A 46 2.136 0.016 -1.575 1.00 0.00 C ATOM 0 H ALA A 46 4.254 0.918 -2.390 1.00 0.00 H new ATOM 0 HA ALA A 46 3.583 -1.483 -1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.283 -0.596 -1.281 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.423 0.661 -0.745 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.864 0.629 -2.434 1.00 0.00 H new ATOM 687 N GLN A 47 2.837 -1.376 -4.301 1.00 0.00 N ATOM 688 CA GLN A 47 2.492 -2.178 -5.466 1.00 0.00 C ATOM 689 C GLN A 47 3.554 -3.246 -5.728 1.00 0.00 C ATOM 690 O GLN A 47 3.213 -4.377 -6.070 1.00 0.00 O ATOM 691 CB GLN A 47 2.293 -1.265 -6.685 1.00 0.00 C ATOM 692 CG GLN A 47 1.852 -2.016 -7.950 1.00 0.00 C ATOM 693 CD GLN A 47 0.517 -2.739 -7.771 1.00 0.00 C ATOM 694 OE1 GLN A 47 -0.539 -2.175 -8.045 1.00 0.00 O ATOM 695 NE2 GLN A 47 0.560 -3.993 -7.315 1.00 0.00 N ATOM 0 H GLN A 47 3.007 -0.395 -4.521 1.00 0.00 H new ATOM 0 HA GLN A 47 1.555 -2.700 -5.273 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.547 -0.508 -6.443 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.225 -0.740 -6.891 1.00 0.00 H new ATOM 0 HG2 GLN A 47 1.770 -1.310 -8.777 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.619 -2.740 -8.224 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.458 -4.427 -7.099 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.305 -4.518 -7.183 1.00 0.00 H new ATOM 704 N LYS A 48 4.834 -2.892 -5.566 1.00 0.00 N ATOM 705 CA LYS A 48 5.944 -3.820 -5.711 1.00 0.00 C ATOM 706 C LYS A 48 5.859 -4.924 -4.655 1.00 0.00 C ATOM 707 O LYS A 48 6.069 -6.092 -4.974 1.00 0.00 O ATOM 708 CB LYS A 48 7.271 -3.050 -5.631 1.00 0.00 C ATOM 709 CG LYS A 48 8.514 -3.945 -5.743 1.00 0.00 C ATOM 710 CD LYS A 48 8.575 -4.707 -7.074 1.00 0.00 C ATOM 711 CE LYS A 48 9.892 -5.476 -7.224 1.00 0.00 C ATOM 712 NZ LYS A 48 10.018 -6.551 -6.225 1.00 0.00 N ATOM 0 H LYS A 48 5.123 -1.943 -5.329 1.00 0.00 H new ATOM 0 HA LYS A 48 5.892 -4.304 -6.686 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.297 -2.306 -6.427 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.309 -2.507 -4.686 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.409 -3.332 -5.638 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.518 -4.659 -4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.738 -5.403 -7.134 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.467 -4.005 -7.901 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.951 -5.902 -8.225 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.729 -4.785 -7.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.890 -7.090 -6.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.055 -6.137 -5.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.198 -7.187 -6.294 1.00 0.00 H new ATOM 726 N LEU A 49 5.547 -4.565 -3.403 1.00 0.00 N ATOM 727 CA LEU A 49 5.417 -5.536 -2.327 1.00 0.00 C ATOM 728 C LEU A 49 4.235 -6.475 -2.597 1.00 0.00 C ATOM 729 O LEU A 49 4.366 -7.688 -2.451 1.00 0.00 O ATOM 730 CB LEU A 49 5.287 -4.833 -0.969 1.00 0.00 C ATOM 731 CG LEU A 49 5.714 -5.785 0.160 1.00 0.00 C ATOM 732 CD1 LEU A 49 7.223 -5.695 0.409 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.993 -5.457 1.466 1.00 0.00 C ATOM 0 H LEU A 49 5.380 -3.600 -3.117 1.00 0.00 H new ATOM 0 HA LEU A 49 6.322 -6.142 -2.291 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.907 -3.937 -0.954 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.257 -4.511 -0.814 1.00 0.00 H new ATOM 0 HG LEU A 49 5.449 -6.793 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.501 -6.378 1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.759 -5.967 -0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.485 -4.676 0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.317 -6.148 2.244 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.230 -4.436 1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.917 -5.552 1.321 1.00 0.00 H new ATOM 745 N ASN A 50 3.089 -5.919 -3.007 1.00 0.00 N ATOM 746 CA ASN A 50 1.913 -6.682 -3.409 1.00 0.00 C ATOM 747 C ASN A 50 2.271 -7.675 -4.519 1.00 0.00 C ATOM 748 O ASN A 50 1.919 -8.849 -4.437 1.00 0.00 O ATOM 749 CB ASN A 50 0.808 -5.713 -3.853 1.00 0.00 C ATOM 750 CG ASN A 50 -0.436 -6.439 -4.364 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.348 -6.736 -3.596 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.482 -6.726 -5.666 1.00 0.00 N ATOM 0 H ASN A 50 2.956 -4.910 -3.068 1.00 0.00 H new ATOM 0 HA ASN A 50 1.546 -7.262 -2.563 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.533 -5.073 -3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.193 -5.063 -4.638 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.293 -7.207 -6.054 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.294 -6.464 -6.274 1.00 0.00 H new ATOM 759 N ASP A 51 2.976 -7.201 -5.552 1.00 0.00 N ATOM 760 CA ASP A 51 3.407 -8.012 -6.679 1.00 0.00 C ATOM 761 C ASP A 51 4.304 -9.165 -6.217 1.00 0.00 C ATOM 762 O ASP A 51 4.069 -10.311 -6.593 1.00 0.00 O ATOM 763 CB ASP A 51 4.115 -7.121 -7.707 1.00 0.00 C ATOM 764 CG ASP A 51 4.600 -7.926 -8.907 1.00 0.00 C ATOM 765 OD1 ASP A 51 3.746 -8.237 -9.766 1.00 0.00 O ATOM 766 OD2 ASP A 51 5.815 -8.217 -8.944 1.00 0.00 O ATOM 0 H ASP A 51 3.264 -6.225 -5.623 1.00 0.00 H new ATOM 0 HA ASP A 51 2.534 -8.461 -7.152 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.433 -6.340 -8.044 1.00 0.00 H new ATOM 0 HB3 ASP A 51 4.962 -6.623 -7.236 1.00 0.00 H new ATOM 771 N SER A 52 5.323 -8.870 -5.402 1.00 0.00 N ATOM 772 CA SER A 52 6.251 -9.875 -4.897 1.00 0.00 C ATOM 773 C SER A 52 5.544 -10.926 -4.034 1.00 0.00 C ATOM 774 O SER A 52 5.944 -12.088 -4.041 1.00 0.00 O ATOM 775 CB SER A 52 7.407 -9.203 -4.147 1.00 0.00 C ATOM 776 OG SER A 52 6.966 -8.624 -2.939 1.00 0.00 O ATOM 0 H SER A 52 5.523 -7.924 -5.076 1.00 0.00 H new ATOM 0 HA SER A 52 6.667 -10.410 -5.751 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.184 -9.938 -3.938 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.856 -8.436 -4.778 1.00 0.00 H new ATOM 0 HG SER A 52 6.017 -8.393 -3.014 1.00 0.00 H new ATOM 782 N GLN A 53 4.488 -10.527 -3.310 1.00 0.00 N ATOM 783 CA GLN A 53 3.702 -11.415 -2.461 1.00 0.00 C ATOM 784 C GLN A 53 2.541 -12.066 -3.229 1.00 0.00 C ATOM 785 O GLN A 53 1.696 -12.711 -2.608 1.00 0.00 O ATOM 786 CB GLN A 53 3.179 -10.625 -1.251 1.00 0.00 C ATOM 787 CG GLN A 53 4.317 -10.199 -0.314 1.00 0.00 C ATOM 788 CD GLN A 53 3.792 -9.397 0.874 1.00 0.00 C ATOM 789 OE1 GLN A 53 3.833 -9.859 2.011 1.00 0.00 O ATOM 790 NE2 GLN A 53 3.303 -8.184 0.615 1.00 0.00 N ATOM 0 H GLN A 53 4.156 -9.562 -3.302 1.00 0.00 H new ATOM 0 HA GLN A 53 4.347 -12.225 -2.120 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.644 -9.741 -1.598 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.464 -11.235 -0.700 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.843 -11.083 0.046 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.041 -9.600 -0.867 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.286 -7.835 -0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.946 -7.605 1.375 1.00 0.00 H new