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= -0.107 K(o=-0.12,f=-0.71) USER MOD Set 1.2: A 50 ASN : amide:sc= -0.0159 K(o=-0.12,f=-0.71) USER MOD Set 2.1: A 30 GLN : amide:sc= 0.0835 K(o=0.38,f=-0.7) USER MOD Set 2.2: A 33 LYS NZ :NH3+ -160:sc= 0.3 (180deg=0) USER MOD Set 3.1: A 24 GLN : amide:sc= 1.23 K(o=2.6,f=-2.3) USER MOD Set 3.2: A 53 GLN : amide:sc= 1.36 K(o=2.6,f=-2.3) USER MOD Single : A 19 ASN : amide:sc= 0.39 K(o=0.39,f=-0.47) USER MOD Single : A 21 ASN : amide:sc= 0.117 K(o=0.12,f=-6.2!) USER MOD Single : A 26 ASN : amide:sc= 0.857 K(o=0.86,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -31:sc= 0.183 USER MOD Single : A 41 ASN : amide:sc=-0.00911 K(o=-0.0091,f=-0.7) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot -77:sc= 0.581 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.545 -8.926 -2.347 1.00 0.00 N ATOM 281 CA ASN A 19 -1.444 -9.689 -1.775 1.00 0.00 C ATOM 282 C ASN A 19 -0.918 -9.050 -0.486 1.00 0.00 C ATOM 283 O ASN A 19 -0.151 -9.694 0.229 1.00 0.00 O ATOM 284 CB ASN A 19 -0.311 -9.804 -2.799 1.00 0.00 C ATOM 285 CG ASN A 19 -0.766 -10.265 -4.185 1.00 0.00 C ATOM 286 OD1 ASN A 19 -1.822 -10.872 -4.343 1.00 0.00 O ATOM 287 ND2 ASN A 19 0.038 -9.972 -5.208 1.00 0.00 N ATOM 0 HA ASN A 19 -1.819 -10.681 -1.523 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.179 -8.835 -2.893 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.435 -10.503 -2.422 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.218 -10.253 -6.154 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.909 -9.467 -5.044 1.00 0.00 H new ATOM 294 N LEU A 20 -1.315 -7.806 -0.175 1.00 0.00 N ATOM 295 CA LEU A 20 -0.949 -7.157 1.076 1.00 0.00 C ATOM 296 C LEU A 20 -1.915 -7.561 2.183 1.00 0.00 C ATOM 297 O LEU A 20 -3.102 -7.764 1.933 1.00 0.00 O ATOM 298 CB LEU A 20 -0.979 -5.628 0.948 1.00 0.00 C ATOM 299 CG LEU A 20 0.006 -5.051 -0.075 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.037 -3.520 -0.010 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.439 -5.510 0.181 1.00 0.00 C ATOM 0 H LEU A 20 -1.896 -7.231 -0.786 1.00 0.00 H new ATOM 0 HA LEU A 20 0.065 -7.477 1.318 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.988 -5.320 0.674 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.766 -5.191 1.924 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.295 -5.411 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.662 -3.105 -0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.045 -3.174 -0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.241 -3.190 0.991 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.100 -5.075 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.753 -5.186 1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.489 -6.597 0.122 1.00 0.00 H new ATOM 313 N ASN A 21 -1.396 -7.645 3.413 1.00 0.00 N ATOM 314 CA ASN A 21 -2.213 -7.788 4.610 1.00 0.00 C ATOM 315 C ASN A 21 -2.562 -6.397 5.147 1.00 0.00 C ATOM 316 O ASN A 21 -2.075 -5.386 4.638 1.00 0.00 O ATOM 317 CB ASN A 21 -1.502 -8.671 5.647 1.00 0.00 C ATOM 318 CG ASN A 21 -0.176 -8.091 6.136 1.00 0.00 C ATOM 319 OD1 ASN A 21 -0.126 -6.967 6.628 1.00 0.00 O ATOM 320 ND2 ASN A 21 0.906 -8.861 6.010 1.00 0.00 N ATOM 0 H ASN A 21 -0.394 -7.615 3.600 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.148 -8.295 4.371 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.162 -8.817 6.502 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.321 -9.654 5.212 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.814 -8.521 6.328 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.826 -9.790 5.596 1.00 0.00 H new ATOM 327 N ALA A 22 -3.414 -6.353 6.179 1.00 0.00 N ATOM 328 CA ALA A 22 -3.896 -5.118 6.780 1.00 0.00 C ATOM 329 C ALA A 22 -2.741 -4.223 7.232 1.00 0.00 C ATOM 330 O ALA A 22 -2.692 -3.054 6.857 1.00 0.00 O ATOM 331 CB ALA A 22 -4.826 -5.446 7.950 1.00 0.00 C ATOM 0 H ALA A 22 -3.790 -7.192 6.622 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.453 -4.562 6.026 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.186 -4.520 8.399 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.674 -6.028 7.589 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.281 -6.024 8.697 1.00 0.00 H new ATOM 337 N ASP A 23 -1.816 -4.770 8.030 1.00 0.00 N ATOM 338 CA ASP A 23 -0.694 -4.031 8.599 1.00 0.00 C ATOM 339 C ASP A 23 0.120 -3.330 7.510 1.00 0.00 C ATOM 340 O ASP A 23 0.437 -2.150 7.640 1.00 0.00 O ATOM 341 CB ASP A 23 0.196 -4.971 9.422 1.00 0.00 C ATOM 342 CG ASP A 23 -0.593 -5.699 10.508 1.00 0.00 C ATOM 343 OD1 ASP A 23 -1.173 -6.756 10.176 1.00 0.00 O ATOM 344 OD2 ASP A 23 -0.605 -5.184 11.648 1.00 0.00 O ATOM 0 H ASP A 23 -1.831 -5.754 8.300 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.094 -3.261 9.258 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.661 -5.702 8.760 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.002 -4.398 9.881 1.00 0.00 H new ATOM 349 N GLN A 24 0.448 -4.059 6.437 1.00 0.00 N ATOM 350 CA GLN A 24 1.219 -3.554 5.311 1.00 0.00 C ATOM 351 C GLN A 24 0.498 -2.400 4.612 1.00 0.00 C ATOM 352 O GLN A 24 1.050 -1.305 4.517 1.00 0.00 O ATOM 353 CB GLN A 24 1.486 -4.699 4.329 1.00 0.00 C ATOM 354 CG GLN A 24 2.483 -5.709 4.912 1.00 0.00 C ATOM 355 CD GLN A 24 2.573 -6.986 4.079 1.00 0.00 C ATOM 356 OE1 GLN A 24 1.729 -7.249 3.226 1.00 0.00 O ATOM 357 NE2 GLN A 24 3.602 -7.794 4.333 1.00 0.00 N ATOM 0 H GLN A 24 0.176 -5.036 6.332 1.00 0.00 H new ATOM 0 HA GLN A 24 2.167 -3.164 5.683 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.550 -5.204 4.092 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.877 -4.296 3.394 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.469 -5.248 4.973 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.186 -5.963 5.930 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.283 -7.542 5.049 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.708 -8.664 3.811 1.00 0.00 H new ATOM 366 N ARG A 25 -0.721 -2.644 4.112 1.00 0.00 N ATOM 367 CA ARG A 25 -1.435 -1.664 3.303 1.00 0.00 C ATOM 368 C ARG A 25 -1.772 -0.404 4.106 1.00 0.00 C ATOM 369 O ARG A 25 -1.567 0.705 3.614 1.00 0.00 O ATOM 370 CB ARG A 25 -2.647 -2.301 2.607 1.00 0.00 C ATOM 371 CG ARG A 25 -3.821 -2.613 3.536 1.00 0.00 C ATOM 372 CD ARG A 25 -4.866 -3.440 2.785 1.00 0.00 C ATOM 373 NE ARG A 25 -6.080 -3.597 3.593 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.325 -3.772 3.119 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.577 -3.829 1.803 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.341 -3.892 3.984 1.00 0.00 N ATOM 0 H ARG A 25 -1.229 -3.516 4.258 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.773 -1.327 2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.992 -1.631 1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.328 -3.224 2.123 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.470 -3.160 4.411 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.267 -1.687 3.898 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.112 -2.954 1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.456 -4.420 2.542 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.969 -3.571 4.607 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.813 -3.739 1.133 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.532 -3.963 1.472 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.164 -3.850 4.988 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.292 -4.025 3.639 1.00 0.00 H new ATOM 390 N ASN A 26 -2.255 -0.562 5.345 1.00 0.00 N ATOM 391 CA ASN A 26 -2.511 0.564 6.234 1.00 0.00 C ATOM 392 C ASN A 26 -1.205 1.287 6.567 1.00 0.00 C ATOM 393 O ASN A 26 -1.185 2.514 6.601 1.00 0.00 O ATOM 394 CB ASN A 26 -3.250 0.123 7.503 1.00 0.00 C ATOM 395 CG ASN A 26 -4.721 -0.186 7.221 1.00 0.00 C ATOM 396 OD1 ASN A 26 -5.585 0.658 7.447 1.00 0.00 O ATOM 397 ND2 ASN A 26 -5.018 -1.388 6.726 1.00 0.00 N ATOM 0 H ASN A 26 -2.476 -1.471 5.752 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.164 1.265 5.715 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.765 -0.761 7.918 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.181 0.908 8.256 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.988 -1.631 6.523 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.275 -2.065 6.550 1.00 0.00 H new ATOM 404 N GLY A 27 -0.116 0.540 6.790 1.00 0.00 N ATOM 405 CA GLY A 27 1.213 1.094 7.005 1.00 0.00 C ATOM 406 C GLY A 27 1.593 2.071 5.893 1.00 0.00 C ATOM 407 O GLY A 27 1.973 3.206 6.175 1.00 0.00 O ATOM 0 H GLY A 27 -0.141 -0.479 6.825 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.245 1.605 7.967 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.944 0.286 7.048 1.00 0.00 H new ATOM 411 N PHE A 28 1.471 1.634 4.633 1.00 0.00 N ATOM 412 CA PHE A 28 1.734 2.480 3.479 1.00 0.00 C ATOM 413 C PHE A 28 0.804 3.696 3.454 1.00 0.00 C ATOM 414 O PHE A 28 1.282 4.803 3.237 1.00 0.00 O ATOM 415 CB PHE A 28 1.638 1.677 2.175 1.00 0.00 C ATOM 416 CG PHE A 28 2.741 0.657 1.960 1.00 0.00 C ATOM 417 CD1 PHE A 28 4.091 1.057 1.979 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.419 -0.679 1.656 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.112 0.115 1.770 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.441 -1.628 1.476 1.00 0.00 C ATOM 421 CZ PHE A 28 4.787 -1.226 1.512 1.00 0.00 C ATOM 0 H PHE A 28 1.187 0.684 4.393 1.00 0.00 H new ATOM 0 HA PHE A 28 2.755 2.853 3.567 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.679 1.160 2.156 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.642 2.374 1.337 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.343 2.092 2.155 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.385 -0.976 1.561 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.147 0.422 1.808 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.191 -2.666 1.310 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.571 -1.949 1.341 1.00 0.00 H new ATOM 431 N ILE A 29 -0.504 3.517 3.680 1.00 0.00 N ATOM 432 CA ILE A 29 -1.460 4.625 3.693 1.00 0.00 C ATOM 433 C ILE A 29 -1.036 5.701 4.698 1.00 0.00 C ATOM 434 O ILE A 29 -0.998 6.880 4.349 1.00 0.00 O ATOM 435 CB ILE A 29 -2.888 4.102 3.940 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.365 3.374 2.673 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.864 5.236 4.290 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.592 2.490 2.899 1.00 0.00 C ATOM 0 H ILE A 29 -0.924 2.605 3.858 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.464 5.103 2.714 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.867 3.422 4.792 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.596 4.112 1.905 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.551 2.759 2.289 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.859 4.822 4.456 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.526 5.741 5.195 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.901 5.951 3.468 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.871 2.008 1.962 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.360 1.728 3.643 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.421 3.102 3.253 1.00 0.00 H new ATOM 450 N GLN A 30 -0.703 5.307 5.933 1.00 0.00 N ATOM 451 CA GLN A 30 -0.244 6.234 6.957 1.00 0.00 C ATOM 452 C GLN A 30 1.070 6.904 6.547 1.00 0.00 C ATOM 453 O GLN A 30 1.215 8.110 6.730 1.00 0.00 O ATOM 454 CB GLN A 30 -0.119 5.528 8.314 1.00 0.00 C ATOM 455 CG GLN A 30 -1.470 5.042 8.863 1.00 0.00 C ATOM 456 CD GLN A 30 -2.504 6.159 8.992 1.00 0.00 C ATOM 457 OE1 GLN A 30 -3.556 6.110 8.359 1.00 0.00 O ATOM 458 NE2 GLN A 30 -2.209 7.171 9.810 1.00 0.00 N ATOM 0 H GLN A 30 -0.746 4.336 6.244 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.990 7.022 7.061 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.554 4.677 8.214 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.335 6.211 9.032 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.863 4.266 8.207 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.315 4.585 9.840 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.325 7.175 10.318 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.868 7.941 9.927 1.00 0.00 H new ATOM 467 N SER A 31 2.015 6.147 5.977 1.00 0.00 N ATOM 468 CA SER A 31 3.262 6.698 5.455 1.00 0.00 C ATOM 469 C SER A 31 2.992 7.763 4.385 1.00 0.00 C ATOM 470 O SER A 31 3.685 8.777 4.331 1.00 0.00 O ATOM 471 CB SER A 31 4.143 5.568 4.908 1.00 0.00 C ATOM 472 OG SER A 31 5.425 6.060 4.581 1.00 0.00 O ATOM 0 H SER A 31 1.933 5.136 5.867 1.00 0.00 H new ATOM 0 HA SER A 31 3.795 7.189 6.269 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.229 4.774 5.649 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.678 5.130 4.025 1.00 0.00 H new ATOM 0 HG SER A 31 5.978 5.329 4.235 1.00 0.00 H new ATOM 478 N LEU A 32 1.981 7.537 3.538 1.00 0.00 N ATOM 479 CA LEU A 32 1.570 8.467 2.501 1.00 0.00 C ATOM 480 C LEU A 32 0.989 9.733 3.143 1.00 0.00 C ATOM 481 O LEU A 32 1.334 10.838 2.740 1.00 0.00 O ATOM 482 CB LEU A 32 0.568 7.776 1.561 1.00 0.00 C ATOM 483 CG LEU A 32 0.691 8.235 0.102 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.360 7.514 -0.749 1.00 0.00 C ATOM 485 CD2 LEU A 32 0.538 9.751 -0.036 1.00 0.00 C ATOM 0 H LEU A 32 1.421 6.685 3.562 1.00 0.00 H new ATOM 0 HA LEU A 32 2.429 8.771 1.902 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.719 6.698 1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.445 7.972 1.913 1.00 0.00 H new ATOM 0 HG LEU A 32 1.690 7.980 -0.250 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.274 7.839 -1.786 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.199 6.438 -0.692 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.356 7.752 -0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.632 10.032 -1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.442 10.053 0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.315 10.249 0.544 1.00 0.00 H new ATOM 497 N LYS A 33 0.124 9.587 4.155 1.00 0.00 N ATOM 498 CA LYS A 33 -0.403 10.721 4.909 1.00 0.00 C ATOM 499 C LYS A 33 0.730 11.539 5.538 1.00 0.00 C ATOM 500 O LYS A 33 0.669 12.767 5.537 1.00 0.00 O ATOM 501 CB LYS A 33 -1.392 10.244 5.980 1.00 0.00 C ATOM 502 CG LYS A 33 -2.694 9.738 5.350 1.00 0.00 C ATOM 503 CD LYS A 33 -3.578 9.082 6.413 1.00 0.00 C ATOM 504 CE LYS A 33 -4.883 8.575 5.794 1.00 0.00 C ATOM 505 NZ LYS A 33 -5.666 7.804 6.773 1.00 0.00 N ATOM 0 H LYS A 33 -0.226 8.682 4.469 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.937 11.370 4.215 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.937 9.448 6.569 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.611 11.062 6.666 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.227 10.567 4.885 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.469 9.021 4.561 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.043 8.253 6.877 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.799 9.800 7.203 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.472 9.419 5.436 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.661 7.951 4.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.349 7.199 6.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.027 7.210 7.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.177 8.457 7.401 1.00 0.00 H new ATOM 519 N ASP A 34 1.765 10.867 6.061 1.00 0.00 N ATOM 520 CA ASP A 34 2.936 11.516 6.637 1.00 0.00 C ATOM 521 C ASP A 34 3.739 12.268 5.571 1.00 0.00 C ATOM 522 O ASP A 34 4.263 13.343 5.856 1.00 0.00 O ATOM 523 CB ASP A 34 3.825 10.493 7.360 1.00 0.00 C ATOM 524 CG ASP A 34 3.107 9.745 8.483 1.00 0.00 C ATOM 525 OD1 ASP A 34 2.234 10.365 9.129 1.00 0.00 O ATOM 526 OD2 ASP A 34 3.449 8.559 8.681 1.00 0.00 O ATOM 0 H ASP A 34 1.807 9.848 6.093 1.00 0.00 H new ATOM 0 HA ASP A 34 2.584 12.245 7.366 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.198 9.771 6.634 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.693 11.006 7.774 1.00 0.00 H new ATOM 531 N ASP A 35 3.837 11.712 4.354 1.00 0.00 N ATOM 532 CA ASP A 35 4.578 12.296 3.239 1.00 0.00 C ATOM 533 C ASP A 35 3.705 12.337 1.977 1.00 0.00 C ATOM 534 O ASP A 35 3.883 11.497 1.096 1.00 0.00 O ATOM 535 CB ASP A 35 5.851 11.474 2.996 1.00 0.00 C ATOM 536 CG ASP A 35 6.823 11.552 4.170 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.649 10.750 5.113 1.00 0.00 O ATOM 538 OD2 ASP A 35 7.727 12.413 4.099 1.00 0.00 O ATOM 0 H ASP A 35 3.392 10.825 4.118 1.00 0.00 H new ATOM 0 HA ASP A 35 4.856 13.321 3.484 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.581 10.433 2.820 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.346 11.832 2.093 1.00 0.00 H new ATOM 543 N PRO A 36 2.771 13.302 1.863 1.00 0.00 N ATOM 544 CA PRO A 36 1.887 13.453 0.711 1.00 0.00 C ATOM 545 C PRO A 36 2.652 13.528 -0.612 1.00 0.00 C ATOM 546 O PRO A 36 2.243 12.923 -1.601 1.00 0.00 O ATOM 547 CB PRO A 36 1.084 14.733 0.963 1.00 0.00 C ATOM 548 CG PRO A 36 1.072 14.833 2.486 1.00 0.00 C ATOM 549 CD PRO A 36 2.457 14.311 2.862 1.00 0.00 C ATOM 0 HA PRO A 36 1.239 12.582 0.612 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.555 15.602 0.505 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.076 14.665 0.555 1.00 0.00 H new ATOM 0 HG2 PRO A 36 0.919 15.858 2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.278 14.230 2.926 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.195 15.113 2.856 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.458 13.885 3.865 1.00 0.00 H new ATOM 585 N SER A 39 3.720 10.286 -2.840 1.00 0.00 N ATOM 586 CA SER A 39 2.579 9.490 -3.264 1.00 0.00 C ATOM 587 C SER A 39 3.034 8.365 -4.193 1.00 0.00 C ATOM 588 O SER A 39 2.796 7.193 -3.909 1.00 0.00 O ATOM 589 CB SER A 39 1.544 10.402 -3.933 1.00 0.00 C ATOM 590 OG SER A 39 2.145 11.174 -4.954 1.00 0.00 O ATOM 0 HA SER A 39 2.110 9.023 -2.398 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.738 9.800 -4.352 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.096 11.060 -3.188 1.00 0.00 H new ATOM 0 HG SER A 39 3.077 11.362 -4.716 1.00 0.00 H new ATOM 596 N ALA A 40 3.700 8.735 -5.293 1.00 0.00 N ATOM 597 CA ALA A 40 4.236 7.813 -6.284 1.00 0.00 C ATOM 598 C ALA A 40 5.177 6.787 -5.650 1.00 0.00 C ATOM 599 O ALA A 40 5.098 5.604 -5.974 1.00 0.00 O ATOM 600 CB ALA A 40 4.957 8.607 -7.377 1.00 0.00 C ATOM 0 H ALA A 40 3.883 9.713 -5.519 1.00 0.00 H new ATOM 0 HA ALA A 40 3.408 7.258 -6.724 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.360 7.919 -8.121 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.254 9.288 -7.856 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.772 9.179 -6.934 1.00 0.00 H new ATOM 606 N ASN A 41 6.061 7.239 -4.750 1.00 0.00 N ATOM 607 CA ASN A 41 7.030 6.381 -4.080 1.00 0.00 C ATOM 608 C ASN A 41 6.307 5.294 -3.288 1.00 0.00 C ATOM 609 O ASN A 41 6.538 4.110 -3.513 1.00 0.00 O ATOM 610 CB ASN A 41 7.922 7.195 -3.131 1.00 0.00 C ATOM 611 CG ASN A 41 8.707 8.319 -3.803 1.00 0.00 C ATOM 612 OD1 ASN A 41 8.725 8.445 -5.025 1.00 0.00 O ATOM 613 ND2 ASN A 41 9.363 9.151 -2.991 1.00 0.00 N ATOM 0 H ASN A 41 6.119 8.218 -4.469 1.00 0.00 H new ATOM 0 HA ASN A 41 7.659 5.922 -4.843 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.299 7.624 -2.346 1.00 0.00 H new ATOM 0 HB3 ASN A 41 8.625 6.519 -2.645 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.903 9.924 -3.381 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.324 9.014 -1.981 1.00 0.00 H new ATOM 620 N VAL A 42 5.434 5.706 -2.362 1.00 0.00 N ATOM 621 CA VAL A 42 4.722 4.817 -1.456 1.00 0.00 C ATOM 622 C VAL A 42 3.796 3.869 -2.226 1.00 0.00 C ATOM 623 O VAL A 42 3.697 2.695 -1.873 1.00 0.00 O ATOM 624 CB VAL A 42 3.987 5.662 -0.405 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.054 4.811 0.459 1.00 0.00 C ATOM 626 CG2 VAL A 42 5.001 6.349 0.524 1.00 0.00 C ATOM 0 H VAL A 42 5.202 6.690 -2.224 1.00 0.00 H new ATOM 0 HA VAL A 42 5.428 4.172 -0.932 1.00 0.00 H new ATOM 0 HB VAL A 42 3.396 6.400 -0.947 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.554 5.447 1.189 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.309 4.330 -0.175 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.634 4.049 0.979 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.469 6.946 1.265 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.602 5.593 1.030 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.652 6.996 -0.063 1.00 0.00 H new ATOM 636 N LEU A 43 3.133 4.359 -3.280 1.00 0.00 N ATOM 637 CA LEU A 43 2.334 3.531 -4.175 1.00 0.00 C ATOM 638 C LEU A 43 3.215 2.465 -4.838 1.00 0.00 C ATOM 639 O LEU A 43 2.829 1.300 -4.908 1.00 0.00 O ATOM 640 CB LEU A 43 1.646 4.431 -5.212 1.00 0.00 C ATOM 641 CG LEU A 43 0.815 3.667 -6.257 1.00 0.00 C ATOM 642 CD1 LEU A 43 -0.332 2.872 -5.621 1.00 0.00 C ATOM 643 CD2 LEU A 43 0.239 4.670 -7.263 1.00 0.00 C ATOM 0 H LEU A 43 3.139 5.347 -3.533 1.00 0.00 H new ATOM 0 HA LEU A 43 1.563 3.006 -3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.997 5.135 -4.692 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.406 5.019 -5.727 1.00 0.00 H new ATOM 0 HG LEU A 43 1.474 2.953 -6.751 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.889 2.350 -6.400 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.075 2.146 -4.917 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.999 3.554 -5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.352 4.139 -8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.395 5.386 -6.740 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.054 5.199 -7.756 1.00 0.00 H new ATOM 655 N GLY A 44 4.403 2.864 -5.310 1.00 0.00 N ATOM 656 CA GLY A 44 5.391 1.966 -5.886 1.00 0.00 C ATOM 657 C GLY A 44 5.787 0.869 -4.899 1.00 0.00 C ATOM 658 O GLY A 44 5.757 -0.309 -5.246 1.00 0.00 O ATOM 0 H GLY A 44 4.702 3.839 -5.298 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.990 1.514 -6.793 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.275 2.533 -6.177 1.00 0.00 H new ATOM 662 N GLU A 45 6.143 1.257 -3.668 1.00 0.00 N ATOM 663 CA GLU A 45 6.503 0.346 -2.588 1.00 0.00 C ATOM 664 C GLU A 45 5.372 -0.646 -2.314 1.00 0.00 C ATOM 665 O GLU A 45 5.626 -1.838 -2.159 1.00 0.00 O ATOM 666 CB GLU A 45 6.825 1.141 -1.318 1.00 0.00 C ATOM 667 CG GLU A 45 8.102 1.979 -1.453 1.00 0.00 C ATOM 668 CD GLU A 45 8.180 3.030 -0.348 1.00 0.00 C ATOM 669 OE1 GLU A 45 8.197 2.614 0.831 1.00 0.00 O ATOM 670 OE2 GLU A 45 8.217 4.229 -0.700 1.00 0.00 O ATOM 0 H GLU A 45 6.188 2.239 -3.394 1.00 0.00 H new ATOM 0 HA GLU A 45 7.386 -0.217 -2.892 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.987 1.798 -1.083 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.934 0.452 -0.481 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.976 1.329 -1.405 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.121 2.467 -2.427 1.00 0.00 H new ATOM 677 N ALA A 46 4.128 -0.155 -2.259 1.00 0.00 N ATOM 678 CA ALA A 46 2.951 -0.983 -2.048 1.00 0.00 C ATOM 679 C ALA A 46 2.808 -2.030 -3.150 1.00 0.00 C ATOM 680 O ALA A 46 2.617 -3.205 -2.848 1.00 0.00 O ATOM 681 CB ALA A 46 1.702 -0.107 -1.928 1.00 0.00 C ATOM 0 H ALA A 46 3.916 0.837 -2.361 1.00 0.00 H new ATOM 0 HA ALA A 46 3.071 -1.525 -1.110 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.828 -0.739 -1.770 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.815 0.574 -1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.572 0.469 -2.844 1.00 0.00 H new ATOM 687 N GLN A 47 2.912 -1.616 -4.419 1.00 0.00 N ATOM 688 CA GLN A 47 2.809 -2.524 -5.553 1.00 0.00 C ATOM 689 C GLN A 47 3.955 -3.542 -5.563 1.00 0.00 C ATOM 690 O GLN A 47 3.735 -4.702 -5.897 1.00 0.00 O ATOM 691 CB GLN A 47 2.742 -1.731 -6.866 1.00 0.00 C ATOM 692 CG GLN A 47 2.540 -2.640 -8.090 1.00 0.00 C ATOM 693 CD GLN A 47 1.298 -3.525 -7.970 1.00 0.00 C ATOM 694 OE1 GLN A 47 1.401 -4.722 -7.709 1.00 0.00 O ATOM 695 NE2 GLN A 47 0.115 -2.938 -8.159 1.00 0.00 N ATOM 0 H GLN A 47 3.070 -0.643 -4.681 1.00 0.00 H new ATOM 0 HA GLN A 47 1.884 -3.092 -5.454 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.924 -1.012 -6.812 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.662 -1.159 -6.989 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.457 -2.024 -8.985 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.420 -3.271 -8.218 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.068 -1.942 -8.374 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.743 -3.485 -8.088 1.00 0.00 H new ATOM 704 N LYS A 48 5.174 -3.125 -5.202 1.00 0.00 N ATOM 705 CA LYS A 48 6.325 -4.016 -5.142 1.00 0.00 C ATOM 706 C LYS A 48 6.118 -5.084 -4.066 1.00 0.00 C ATOM 707 O LYS A 48 6.293 -6.271 -4.340 1.00 0.00 O ATOM 708 CB LYS A 48 7.608 -3.213 -4.885 1.00 0.00 C ATOM 709 CG LYS A 48 8.029 -2.365 -6.096 1.00 0.00 C ATOM 710 CD LYS A 48 9.115 -3.026 -6.958 1.00 0.00 C ATOM 711 CE LYS A 48 8.668 -4.346 -7.595 1.00 0.00 C ATOM 712 NZ LYS A 48 9.687 -4.862 -8.524 1.00 0.00 N ATOM 0 H LYS A 48 5.384 -2.161 -4.945 1.00 0.00 H new ATOM 0 HA LYS A 48 6.429 -4.521 -6.102 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.458 -2.561 -4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.416 -3.898 -4.628 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.153 -2.170 -6.715 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.393 -1.399 -5.745 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.414 -2.334 -7.746 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.996 -3.208 -6.342 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.477 -5.083 -6.815 1.00 0.00 H new ATOM 0 HE3 LYS A 48 7.729 -4.196 -8.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 9.357 -5.756 -8.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.850 -4.168 -9.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.575 -5.027 -8.008 1.00 0.00 H new ATOM 726 N LEU A 49 5.739 -4.669 -2.851 1.00 0.00 N ATOM 727 CA LEU A 49 5.507 -5.579 -1.737 1.00 0.00 C ATOM 728 C LEU A 49 4.336 -6.523 -2.047 1.00 0.00 C ATOM 729 O LEU A 49 4.390 -7.704 -1.711 1.00 0.00 O ATOM 730 CB LEU A 49 5.303 -4.783 -0.437 1.00 0.00 C ATOM 731 CG LEU A 49 5.565 -5.646 0.812 1.00 0.00 C ATOM 732 CD1 LEU A 49 7.068 -5.755 1.095 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.897 -5.047 2.053 1.00 0.00 C ATOM 0 H LEU A 49 5.586 -3.688 -2.618 1.00 0.00 H new ATOM 0 HA LEU A 49 6.385 -6.208 -1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.971 -3.922 -0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.284 -4.396 -0.404 1.00 0.00 H new ATOM 0 HG LEU A 49 5.146 -6.631 0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.228 -6.369 1.981 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.567 -6.214 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.480 -4.760 1.264 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.101 -5.680 2.917 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.294 -4.048 2.233 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.820 -4.987 1.893 1.00 0.00 H new ATOM 745 N ASN A 50 3.290 -6.009 -2.707 1.00 0.00 N ATOM 746 CA ASN A 50 2.157 -6.789 -3.189 1.00 0.00 C ATOM 747 C ASN A 50 2.646 -7.883 -4.144 1.00 0.00 C ATOM 748 O ASN A 50 2.469 -9.070 -3.878 1.00 0.00 O ATOM 749 CB ASN A 50 1.147 -5.836 -3.855 1.00 0.00 C ATOM 750 CG ASN A 50 -0.029 -6.544 -4.528 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.019 -6.878 -3.880 1.00 0.00 O ATOM 752 ND2 ASN A 50 0.066 -6.762 -5.841 1.00 0.00 N ATOM 0 H ASN A 50 3.212 -5.015 -2.923 1.00 0.00 H new ATOM 0 HA ASN A 50 1.654 -7.291 -2.362 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.761 -5.149 -3.102 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.668 -5.233 -4.599 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.698 -7.219 -6.339 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.903 -6.471 -6.347 1.00 0.00 H new ATOM 759 N ASP A 51 3.268 -7.474 -5.254 1.00 0.00 N ATOM 760 CA ASP A 51 3.751 -8.355 -6.306 1.00 0.00 C ATOM 761 C ASP A 51 4.665 -9.453 -5.755 1.00 0.00 C ATOM 762 O ASP A 51 4.459 -10.629 -6.048 1.00 0.00 O ATOM 763 CB ASP A 51 4.471 -7.510 -7.364 1.00 0.00 C ATOM 764 CG ASP A 51 5.017 -8.373 -8.498 1.00 0.00 C ATOM 765 OD1 ASP A 51 4.200 -8.764 -9.359 1.00 0.00 O ATOM 766 OD2 ASP A 51 6.241 -8.627 -8.481 1.00 0.00 O ATOM 0 H ASP A 51 3.452 -6.489 -5.445 1.00 0.00 H new ATOM 0 HA ASP A 51 2.901 -8.864 -6.761 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.782 -6.769 -7.769 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.289 -6.962 -6.897 1.00 0.00 H new ATOM 771 N SER A 52 5.670 -9.066 -4.960 1.00 0.00 N ATOM 772 CA SER A 52 6.671 -9.973 -4.413 1.00 0.00 C ATOM 773 C SER A 52 6.083 -11.028 -3.468 1.00 0.00 C ATOM 774 O SER A 52 6.683 -12.090 -3.312 1.00 0.00 O ATOM 775 CB SER A 52 7.777 -9.171 -3.722 1.00 0.00 C ATOM 776 OG SER A 52 7.246 -8.401 -2.667 1.00 0.00 O ATOM 0 H SER A 52 5.808 -8.096 -4.677 1.00 0.00 H new ATOM 0 HA SER A 52 7.092 -10.528 -5.251 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.539 -9.849 -3.337 1.00 0.00 H new ATOM 0 HB3 SER A 52 8.267 -8.519 -4.445 1.00 0.00 H new ATOM 0 HG SER A 52 6.793 -7.613 -3.033 1.00 0.00 H new ATOM 782 N GLN A 53 4.923 -10.760 -2.851 1.00 0.00 N ATOM 783 CA GLN A 53 4.280 -11.694 -1.934 1.00 0.00 C ATOM 784 C GLN A 53 3.352 -12.639 -2.695 1.00 0.00 C ATOM 785 O GLN A 53 3.306 -13.823 -2.367 1.00 0.00 O ATOM 786 CB GLN A 53 3.498 -10.932 -0.858 1.00 0.00 C ATOM 787 CG GLN A 53 4.441 -10.354 0.203 1.00 0.00 C ATOM 788 CD GLN A 53 3.664 -9.585 1.267 1.00 0.00 C ATOM 789 OE1 GLN A 53 3.554 -10.028 2.408 1.00 0.00 O ATOM 790 NE2 GLN A 53 3.123 -8.426 0.895 1.00 0.00 N ATOM 0 H GLN A 53 4.409 -9.888 -2.978 1.00 0.00 H new ATOM 0 HA GLN A 53 5.054 -12.288 -1.448 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.928 -10.126 -1.320 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.779 -11.600 -0.385 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.005 -11.161 0.672 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.166 -9.693 -0.272 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.238 -8.094 -0.062 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.594 -7.871 1.568 1.00 0.00 H new