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 24 GLN : amide:sc= 1.2 K(o=2.6,f=-3.7!) USER MOD Set 1.2: A 53 GLN : amide:sc= 1.36 K(o=2.6,f=-3.7) USER MOD Single : A 19 ASN : amide:sc= 0.497 K(o=0.5,f=-0.012) USER MOD Single : A 21 ASN : amide:sc= -0.0505 K(o=-0.051,f=-6.4!) USER MOD Single : A 26 ASN : amide:sc= 0.853 K(o=0.85,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.19) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0663) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0.213 X(o=0.21,f=0) USER MOD Single : A 47 GLN :FLIP amide:sc= 0 F(o=-0.69,f=0) USER MOD Single : A 48 LYS NZ :NH3+ -144:sc= 0.024 (180deg=0) USER MOD Single : A 50 ASN : amide:sc=-0.00777 X(o=-0.0078,f=-0.44) USER MOD Single : A 52 SER OG : rot 5:sc= 0.389 USER MOD ----------------------------------------------------------------- ATOM 280 N ASN A 19 -2.730 -8.804 -2.125 1.00 0.00 N ATOM 281 CA ASN A 19 -1.646 -9.549 -1.493 1.00 0.00 C ATOM 282 C ASN A 19 -1.062 -8.823 -0.280 1.00 0.00 C ATOM 283 O ASN A 19 -0.283 -9.426 0.456 1.00 0.00 O ATOM 284 CB ASN A 19 -0.544 -9.839 -2.520 1.00 0.00 C ATOM 285 CG ASN A 19 -1.083 -10.432 -3.821 1.00 0.00 C ATOM 286 OD1 ASN A 19 -1.951 -11.302 -3.805 1.00 0.00 O ATOM 287 ND2 ASN A 19 -0.571 -9.959 -4.959 1.00 0.00 N ATOM 0 HA ASN A 19 -2.067 -10.486 -1.129 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.009 -8.915 -2.742 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.179 -10.529 -2.084 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.899 -10.320 -5.855 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.148 -9.236 -4.933 1.00 0.00 H new ATOM 294 N LEU A 20 -1.425 -7.552 -0.051 1.00 0.00 N ATOM 295 CA LEU A 20 -0.995 -6.837 1.141 1.00 0.00 C ATOM 296 C LEU A 20 -1.845 -7.259 2.336 1.00 0.00 C ATOM 297 O LEU A 20 -3.066 -7.369 2.219 1.00 0.00 O ATOM 298 CB LEU A 20 -1.106 -5.320 0.960 1.00 0.00 C ATOM 299 CG LEU A 20 -0.258 -4.744 -0.181 1.00 0.00 C ATOM 300 CD1 LEU A 20 -0.384 -3.218 -0.159 1.00 0.00 C ATOM 301 CD2 LEU A 20 1.221 -5.118 -0.063 1.00 0.00 C ATOM 0 H LEU A 20 -2.014 -7.006 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 20 0.051 -7.089 1.316 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.151 -5.065 0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.814 -4.835 1.891 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.629 -5.165 -1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.214 -2.792 -0.965 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.428 -2.937 -0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.027 -2.837 0.798 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.774 -4.684 -0.896 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.620 -4.734 0.876 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.325 -6.203 -0.085 1.00 0.00 H new ATOM 313 N ASN A 21 -1.199 -7.460 3.491 1.00 0.00 N ATOM 314 CA ASN A 21 -1.887 -7.693 4.754 1.00 0.00 C ATOM 315 C ASN A 21 -2.157 -6.352 5.440 1.00 0.00 C ATOM 316 O ASN A 21 -1.708 -5.309 4.965 1.00 0.00 O ATOM 317 CB ASN A 21 -1.079 -8.656 5.638 1.00 0.00 C ATOM 318 CG ASN A 21 0.288 -8.112 6.056 1.00 0.00 C ATOM 319 OD1 ASN A 21 0.392 -7.012 6.592 1.00 0.00 O ATOM 320 ND2 ASN A 21 1.345 -8.890 5.820 1.00 0.00 N ATOM 0 H ASN A 21 -0.182 -7.464 3.570 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.849 -8.172 4.571 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.658 -8.885 6.533 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.938 -9.594 5.102 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.278 -8.577 6.087 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.220 -9.798 5.373 1.00 0.00 H new ATOM 327 N ALA A 22 -2.895 -6.387 6.556 1.00 0.00 N ATOM 328 CA ALA A 22 -3.309 -5.206 7.302 1.00 0.00 C ATOM 329 C ALA A 22 -2.126 -4.306 7.657 1.00 0.00 C ATOM 330 O ALA A 22 -2.147 -3.119 7.342 1.00 0.00 O ATOM 331 CB ALA A 22 -4.075 -5.632 8.556 1.00 0.00 C ATOM 0 H ALA A 22 -3.225 -7.259 6.970 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.967 -4.616 6.665 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.383 -4.747 9.112 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.956 -6.204 8.267 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.432 -6.249 9.183 1.00 0.00 H new ATOM 337 N ASP A 23 -1.099 -4.867 8.305 1.00 0.00 N ATOM 338 CA ASP A 23 0.077 -4.127 8.748 1.00 0.00 C ATOM 339 C ASP A 23 0.721 -3.373 7.583 1.00 0.00 C ATOM 340 O ASP A 23 1.030 -2.189 7.707 1.00 0.00 O ATOM 341 CB ASP A 23 1.087 -5.082 9.400 1.00 0.00 C ATOM 342 CG ASP A 23 0.469 -5.862 10.557 1.00 0.00 C ATOM 343 OD1 ASP A 23 -0.135 -6.919 10.269 1.00 0.00 O ATOM 344 OD2 ASP A 23 0.606 -5.387 11.705 1.00 0.00 O ATOM 0 H ASP A 23 -1.065 -5.860 8.537 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.238 -3.391 9.488 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.462 -5.780 8.651 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.943 -4.513 9.762 1.00 0.00 H new ATOM 349 N GLN A 24 0.911 -4.064 6.453 1.00 0.00 N ATOM 350 CA GLN A 24 1.527 -3.516 5.256 1.00 0.00 C ATOM 351 C GLN A 24 0.694 -2.369 4.681 1.00 0.00 C ATOM 352 O GLN A 24 1.193 -1.250 4.571 1.00 0.00 O ATOM 353 CB GLN A 24 1.710 -4.634 4.223 1.00 0.00 C ATOM 354 CG GLN A 24 2.775 -5.644 4.674 1.00 0.00 C ATOM 355 CD GLN A 24 2.776 -6.908 3.817 1.00 0.00 C ATOM 356 OE1 GLN A 24 1.857 -7.145 3.037 1.00 0.00 O ATOM 357 NE2 GLN A 24 3.811 -7.737 3.962 1.00 0.00 N ATOM 0 H GLN A 24 0.632 -5.040 6.351 1.00 0.00 H new ATOM 0 HA GLN A 24 2.503 -3.106 5.516 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.761 -5.148 4.069 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.998 -4.202 3.265 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.758 -5.176 4.628 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.599 -5.914 5.715 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.558 -7.510 4.619 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.856 -8.598 3.416 1.00 0.00 H new ATOM 366 N ARG A 25 -0.562 -2.642 4.304 1.00 0.00 N ATOM 367 CA ARG A 25 -1.401 -1.674 3.607 1.00 0.00 C ATOM 368 C ARG A 25 -1.682 -0.440 4.465 1.00 0.00 C ATOM 369 O ARG A 25 -1.522 0.678 3.982 1.00 0.00 O ATOM 370 CB ARG A 25 -2.668 -2.337 3.048 1.00 0.00 C ATOM 371 CG ARG A 25 -3.664 -2.820 4.105 1.00 0.00 C ATOM 372 CD ARG A 25 -4.568 -3.900 3.504 1.00 0.00 C ATOM 373 NE ARG A 25 -5.515 -4.406 4.505 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.834 -5.693 4.734 1.00 0.00 C ATOM 375 NH1 ARG A 25 -5.304 -6.698 4.021 1.00 0.00 N ATOM 376 NH2 ARG A 25 -6.709 -5.980 5.707 1.00 0.00 N ATOM 0 H ARG A 25 -1.018 -3.538 4.475 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.847 -1.305 2.744 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.172 -1.627 2.392 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.374 -3.187 2.432 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.130 -3.218 4.968 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.266 -1.984 4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.115 -3.491 2.654 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.959 -4.721 3.126 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.980 -3.709 5.088 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.635 -6.498 3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.569 -7.662 4.223 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.121 -5.229 6.260 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.963 -6.950 5.895 1.00 0.00 H new ATOM 390 N ASN A 26 -2.069 -0.626 5.734 1.00 0.00 N ATOM 391 CA ASN A 26 -2.281 0.486 6.654 1.00 0.00 C ATOM 392 C ASN A 26 -0.974 1.245 6.888 1.00 0.00 C ATOM 393 O ASN A 26 -0.987 2.472 6.938 1.00 0.00 O ATOM 394 CB ASN A 26 -2.897 0.014 7.976 1.00 0.00 C ATOM 395 CG ASN A 26 -4.360 -0.394 7.806 1.00 0.00 C ATOM 396 OD1 ASN A 26 -5.259 0.412 8.034 1.00 0.00 O ATOM 397 ND2 ASN A 26 -4.613 -1.642 7.407 1.00 0.00 N ATOM 0 H ASN A 26 -2.241 -1.544 6.143 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.994 1.171 6.195 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.326 -0.831 8.362 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.825 0.811 8.716 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.577 -1.952 7.283 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.843 -2.286 7.226 1.00 0.00 H new ATOM 404 N GLY A 27 0.150 0.526 7.012 1.00 0.00 N ATOM 405 CA GLY A 27 1.474 1.116 7.139 1.00 0.00 C ATOM 406 C GLY A 27 1.755 2.099 6.004 1.00 0.00 C ATOM 407 O GLY A 27 2.097 3.253 6.260 1.00 0.00 O ATOM 0 H GLY A 27 0.157 -0.494 7.026 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.555 1.630 8.097 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.227 0.328 7.136 1.00 0.00 H new ATOM 411 N PHE A 28 1.598 1.647 4.753 1.00 0.00 N ATOM 412 CA PHE A 28 1.804 2.487 3.583 1.00 0.00 C ATOM 413 C PHE A 28 0.813 3.653 3.552 1.00 0.00 C ATOM 414 O PHE A 28 1.227 4.775 3.284 1.00 0.00 O ATOM 415 CB PHE A 28 1.732 1.665 2.290 1.00 0.00 C ATOM 416 CG PHE A 28 2.823 0.624 2.103 1.00 0.00 C ATOM 417 CD1 PHE A 28 4.179 1.007 2.135 1.00 0.00 C ATOM 418 CD2 PHE A 28 2.485 -0.699 1.756 1.00 0.00 C ATOM 419 CE1 PHE A 28 5.185 0.075 1.830 1.00 0.00 C ATOM 420 CE2 PHE A 28 3.494 -1.633 1.462 1.00 0.00 C ATOM 421 CZ PHE A 28 4.843 -1.239 1.476 1.00 0.00 C ATOM 0 H PHE A 28 1.325 0.689 4.532 1.00 0.00 H new ATOM 0 HA PHE A 28 2.807 2.908 3.654 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.766 1.161 2.256 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.763 2.351 1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.446 2.021 2.395 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.448 -0.997 1.716 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.223 0.370 1.868 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.232 -2.654 1.225 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.616 -1.947 1.215 1.00 0.00 H new ATOM 431 N ILE A 29 -0.477 3.418 3.825 1.00 0.00 N ATOM 432 CA ILE A 29 -1.488 4.476 3.836 1.00 0.00 C ATOM 433 C ILE A 29 -1.087 5.593 4.804 1.00 0.00 C ATOM 434 O ILE A 29 -1.115 6.762 4.426 1.00 0.00 O ATOM 435 CB ILE A 29 -2.878 3.887 4.149 1.00 0.00 C ATOM 436 CG1 ILE A 29 -3.372 3.104 2.920 1.00 0.00 C ATOM 437 CG2 ILE A 29 -3.899 4.976 4.515 1.00 0.00 C ATOM 438 CD1 ILE A 29 -4.507 2.132 3.246 1.00 0.00 C ATOM 0 H ILE A 29 -0.845 2.492 4.043 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.549 4.926 2.845 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.783 3.229 5.013 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.711 3.808 2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.538 2.549 2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.863 4.514 4.727 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.554 5.517 5.396 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.005 5.670 3.681 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.811 1.610 2.339 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.164 1.407 3.984 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.356 2.685 3.648 1.00 0.00 H new ATOM 450 N GLN A 30 -0.705 5.242 6.037 1.00 0.00 N ATOM 451 CA GLN A 30 -0.269 6.211 7.034 1.00 0.00 C ATOM 452 C GLN A 30 1.006 6.928 6.587 1.00 0.00 C ATOM 453 O GLN A 30 1.083 8.148 6.700 1.00 0.00 O ATOM 454 CB GLN A 30 -0.078 5.528 8.395 1.00 0.00 C ATOM 455 CG GLN A 30 -1.413 5.090 9.016 1.00 0.00 C ATOM 456 CD GLN A 30 -2.336 6.272 9.304 1.00 0.00 C ATOM 457 OE1 GLN A 30 -3.382 6.416 8.675 1.00 0.00 O ATOM 458 NE2 GLN A 30 -1.953 7.126 10.256 1.00 0.00 N ATOM 0 H GLN A 30 -0.691 4.277 6.366 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.046 6.968 7.140 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.568 4.658 8.276 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.430 6.212 9.075 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.915 4.397 8.341 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.220 4.549 9.942 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.078 6.973 10.756 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.536 7.932 10.483 1.00 0.00 H new ATOM 467 N SER A 31 1.997 6.189 6.074 1.00 0.00 N ATOM 468 CA SER A 31 3.242 6.761 5.572 1.00 0.00 C ATOM 469 C SER A 31 2.969 7.814 4.491 1.00 0.00 C ATOM 470 O SER A 31 3.532 8.905 4.532 1.00 0.00 O ATOM 471 CB SER A 31 4.144 5.638 5.048 1.00 0.00 C ATOM 472 OG SER A 31 5.387 6.160 4.633 1.00 0.00 O ATOM 0 H SER A 31 1.953 5.173 5.997 1.00 0.00 H new ATOM 0 HA SER A 31 3.756 7.269 6.388 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.298 4.892 5.828 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.658 5.132 4.214 1.00 0.00 H new ATOM 0 HG SER A 31 5.954 5.432 4.302 1.00 0.00 H new ATOM 478 N LEU A 32 2.092 7.485 3.536 1.00 0.00 N ATOM 479 CA LEU A 32 1.684 8.357 2.444 1.00 0.00 C ATOM 480 C LEU A 32 0.972 9.592 3.007 1.00 0.00 C ATOM 481 O LEU A 32 1.300 10.717 2.644 1.00 0.00 O ATOM 482 CB LEU A 32 0.786 7.553 1.487 1.00 0.00 C ATOM 483 CG LEU A 32 0.773 8.062 0.040 1.00 0.00 C ATOM 484 CD1 LEU A 32 -0.144 7.167 -0.799 1.00 0.00 C ATOM 485 CD2 LEU A 32 0.319 9.520 -0.079 1.00 0.00 C ATOM 0 H LEU A 32 1.635 6.573 3.507 1.00 0.00 H new ATOM 0 HA LEU A 32 2.550 8.713 1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.115 6.514 1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.234 7.565 1.871 1.00 0.00 H new ATOM 0 HG LEU A 32 1.798 8.021 -0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.158 7.524 -1.829 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.226 6.142 -0.775 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.154 7.197 -0.391 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.331 9.821 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.692 9.619 0.315 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.995 10.159 0.490 1.00 0.00 H new ATOM 497 N LYS A 33 0.002 9.382 3.906 1.00 0.00 N ATOM 498 CA LYS A 33 -0.748 10.444 4.563 1.00 0.00 C ATOM 499 C LYS A 33 0.195 11.442 5.248 1.00 0.00 C ATOM 500 O LYS A 33 0.005 12.650 5.125 1.00 0.00 O ATOM 501 CB LYS A 33 -1.738 9.813 5.553 1.00 0.00 C ATOM 502 CG LYS A 33 -2.639 10.851 6.228 1.00 0.00 C ATOM 503 CD LYS A 33 -3.628 10.144 7.165 1.00 0.00 C ATOM 504 CE LYS A 33 -4.555 11.138 7.872 1.00 0.00 C ATOM 505 NZ LYS A 33 -3.817 12.022 8.791 1.00 0.00 N ATOM 0 H LYS A 33 -0.284 8.448 4.198 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.310 11.011 3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.358 9.086 5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.184 9.267 6.317 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.034 11.561 6.791 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.181 11.422 5.474 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.225 9.434 6.593 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.076 9.570 7.909 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.075 11.741 7.128 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.317 10.591 8.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.491 12.585 9.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.234 11.447 9.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.204 12.659 8.243 1.00 0.00 H new ATOM 519 N ASP A 34 1.210 10.934 5.958 1.00 0.00 N ATOM 520 CA ASP A 34 2.210 11.745 6.640 1.00 0.00 C ATOM 521 C ASP A 34 3.100 12.482 5.636 1.00 0.00 C ATOM 522 O ASP A 34 3.392 13.661 5.830 1.00 0.00 O ATOM 523 CB ASP A 34 3.064 10.865 7.565 1.00 0.00 C ATOM 524 CG ASP A 34 2.255 10.154 8.652 1.00 0.00 C ATOM 525 OD1 ASP A 34 1.216 10.713 9.066 1.00 0.00 O ATOM 526 OD2 ASP A 34 2.696 9.055 9.055 1.00 0.00 O ATOM 0 H ASP A 34 1.356 9.931 6.073 1.00 0.00 H new ATOM 0 HA ASP A 34 1.691 12.491 7.241 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.584 10.119 6.964 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.828 11.483 8.038 1.00 0.00 H new ATOM 531 N ASP A 35 3.533 11.786 4.576 1.00 0.00 N ATOM 532 CA ASP A 35 4.440 12.295 3.555 1.00 0.00 C ATOM 533 C ASP A 35 3.729 12.325 2.198 1.00 0.00 C ATOM 534 O ASP A 35 3.973 11.449 1.369 1.00 0.00 O ATOM 535 CB ASP A 35 5.693 11.409 3.507 1.00 0.00 C ATOM 536 CG ASP A 35 6.449 11.425 4.833 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.225 12.385 5.033 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.234 10.482 5.625 1.00 0.00 O ATOM 0 H ASP A 35 3.248 10.821 4.406 1.00 0.00 H new ATOM 0 HA ASP A 35 4.743 13.313 3.798 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.406 10.386 3.265 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.351 11.753 2.709 1.00 0.00 H new ATOM 543 N PRO A 36 2.855 13.316 1.939 1.00 0.00 N ATOM 544 CA PRO A 36 2.142 13.437 0.672 1.00 0.00 C ATOM 545 C PRO A 36 3.104 13.700 -0.491 1.00 0.00 C ATOM 546 O PRO A 36 2.803 13.346 -1.629 1.00 0.00 O ATOM 547 CB PRO A 36 1.143 14.580 0.867 1.00 0.00 C ATOM 548 CG PRO A 36 1.808 15.448 1.933 1.00 0.00 C ATOM 549 CD PRO A 36 2.505 14.418 2.821 1.00 0.00 C ATOM 0 HA PRO A 36 1.628 12.512 0.410 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.979 15.133 -0.058 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.171 14.213 1.196 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.517 16.152 1.497 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.078 16.035 2.490 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.393 14.842 3.291 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.848 14.084 3.624 1.00 0.00 H new ATOM 585 N SER A 39 4.000 10.470 -2.404 1.00 0.00 N ATOM 586 CA SER A 39 2.812 9.781 -2.895 1.00 0.00 C ATOM 587 C SER A 39 3.206 8.671 -3.870 1.00 0.00 C ATOM 588 O SER A 39 2.920 7.501 -3.623 1.00 0.00 O ATOM 589 CB SER A 39 1.829 10.778 -3.523 1.00 0.00 C ATOM 590 OG SER A 39 0.670 10.110 -3.978 1.00 0.00 O ATOM 0 HA SER A 39 2.301 9.312 -2.054 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.554 11.537 -2.791 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.308 11.295 -4.354 1.00 0.00 H new ATOM 0 HG SER A 39 0.052 10.760 -4.374 1.00 0.00 H new ATOM 596 N ALA A 40 3.868 9.047 -4.970 1.00 0.00 N ATOM 597 CA ALA A 40 4.326 8.122 -5.998 1.00 0.00 C ATOM 598 C ALA A 40 5.275 7.071 -5.420 1.00 0.00 C ATOM 599 O ALA A 40 5.189 5.901 -5.785 1.00 0.00 O ATOM 600 CB ALA A 40 5.006 8.908 -7.122 1.00 0.00 C ATOM 0 H ALA A 40 4.101 10.020 -5.169 1.00 0.00 H new ATOM 0 HA ALA A 40 3.463 7.591 -6.400 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.350 8.218 -7.892 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.295 9.611 -7.556 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.858 9.455 -6.719 1.00 0.00 H new ATOM 606 N ASN A 41 6.174 7.489 -4.519 1.00 0.00 N ATOM 607 CA ASN A 41 7.141 6.611 -3.878 1.00 0.00 C ATOM 608 C ASN A 41 6.436 5.512 -3.082 1.00 0.00 C ATOM 609 O ASN A 41 6.635 4.334 -3.368 1.00 0.00 O ATOM 610 CB ASN A 41 8.081 7.438 -2.995 1.00 0.00 C ATOM 611 CG ASN A 41 9.045 6.550 -2.208 1.00 0.00 C ATOM 612 OD1 ASN A 41 10.098 6.174 -2.714 1.00 0.00 O ATOM 613 ND2 ASN A 41 8.686 6.211 -0.968 1.00 0.00 N ATOM 0 H ASN A 41 6.245 8.460 -4.216 1.00 0.00 H new ATOM 0 HA ASN A 41 7.738 6.116 -4.644 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.649 8.130 -3.617 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.493 8.040 -2.302 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.296 5.618 -0.405 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.802 6.545 -0.584 1.00 0.00 H new ATOM 620 N VAL A 42 5.622 5.889 -2.089 1.00 0.00 N ATOM 621 CA VAL A 42 4.944 4.938 -1.215 1.00 0.00 C ATOM 622 C VAL A 42 3.979 4.054 -2.010 1.00 0.00 C ATOM 623 O VAL A 42 3.880 2.859 -1.735 1.00 0.00 O ATOM 624 CB VAL A 42 4.247 5.675 -0.061 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.382 4.717 0.762 1.00 0.00 C ATOM 626 CG2 VAL A 42 5.280 6.294 0.888 1.00 0.00 C ATOM 0 H VAL A 42 5.418 6.865 -1.873 1.00 0.00 H new ATOM 0 HA VAL A 42 5.687 4.273 -0.774 1.00 0.00 H new ATOM 0 HB VAL A 42 3.626 6.450 -0.509 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.901 5.266 1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.620 4.273 0.121 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.008 3.929 1.180 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.766 6.811 1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.911 5.507 1.302 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.899 7.004 0.339 1.00 0.00 H new ATOM 636 N LEU A 43 3.282 4.622 -3.002 1.00 0.00 N ATOM 637 CA LEU A 43 2.442 3.845 -3.902 1.00 0.00 C ATOM 638 C LEU A 43 3.289 2.799 -4.636 1.00 0.00 C ATOM 639 O LEU A 43 2.884 1.645 -4.735 1.00 0.00 O ATOM 640 CB LEU A 43 1.713 4.786 -4.871 1.00 0.00 C ATOM 641 CG LEU A 43 0.768 4.063 -5.846 1.00 0.00 C ATOM 642 CD1 LEU A 43 -0.335 3.288 -5.114 1.00 0.00 C ATOM 643 CD2 LEU A 43 0.126 5.100 -6.775 1.00 0.00 C ATOM 0 H LEU A 43 3.288 5.623 -3.197 1.00 0.00 H new ATOM 0 HA LEU A 43 1.684 3.307 -3.332 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.139 5.512 -4.295 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.452 5.346 -5.444 1.00 0.00 H new ATOM 0 HG LEU A 43 1.356 3.342 -6.414 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.978 2.794 -5.843 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.117 2.540 -4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.929 3.979 -4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.546 4.598 -7.471 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.437 5.821 -6.182 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.905 5.620 -7.334 1.00 0.00 H new ATOM 655 N GLY A 44 4.470 3.195 -5.127 1.00 0.00 N ATOM 656 CA GLY A 44 5.430 2.307 -5.766 1.00 0.00 C ATOM 657 C GLY A 44 5.842 1.156 -4.846 1.00 0.00 C ATOM 658 O GLY A 44 5.833 0.001 -5.267 1.00 0.00 O ATOM 0 H GLY A 44 4.785 4.164 -5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.998 1.903 -6.681 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.314 2.875 -6.055 1.00 0.00 H new ATOM 662 N GLU A 45 6.194 1.470 -3.592 1.00 0.00 N ATOM 663 CA GLU A 45 6.546 0.481 -2.579 1.00 0.00 C ATOM 664 C GLU A 45 5.405 -0.520 -2.385 1.00 0.00 C ATOM 665 O GLU A 45 5.645 -1.724 -2.338 1.00 0.00 O ATOM 666 CB GLU A 45 6.875 1.168 -1.248 1.00 0.00 C ATOM 667 CG GLU A 45 8.152 2.017 -1.318 1.00 0.00 C ATOM 668 CD GLU A 45 8.379 2.851 -0.056 1.00 0.00 C ATOM 669 OE1 GLU A 45 7.512 2.808 0.845 1.00 0.00 O ATOM 670 OE2 GLU A 45 9.430 3.528 -0.014 1.00 0.00 O ATOM 0 H GLU A 45 6.241 2.431 -3.254 1.00 0.00 H new ATOM 0 HA GLU A 45 7.429 -0.058 -2.922 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.038 1.802 -0.955 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.989 0.411 -0.472 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.010 1.363 -1.475 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.095 2.680 -2.181 1.00 0.00 H new ATOM 677 N ALA A 46 4.168 -0.022 -2.276 1.00 0.00 N ATOM 678 CA ALA A 46 2.984 -0.847 -2.093 1.00 0.00 C ATOM 679 C ALA A 46 2.756 -1.779 -3.286 1.00 0.00 C ATOM 680 O ALA A 46 2.558 -2.976 -3.090 1.00 0.00 O ATOM 681 CB ALA A 46 1.772 0.045 -1.825 1.00 0.00 C ATOM 0 H ALA A 46 3.966 0.977 -2.314 1.00 0.00 H new ATOM 0 HA ALA A 46 3.136 -1.491 -1.226 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.887 -0.576 -1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.945 0.633 -0.924 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.619 0.714 -2.671 1.00 0.00 H new ATOM 687 N GLN A 47 2.794 -1.239 -4.513 1.00 0.00 N ATOM 688 CA GLN A 47 2.674 -2.010 -5.747 1.00 0.00 C ATOM 689 C GLN A 47 3.713 -3.133 -5.779 1.00 0.00 C ATOM 690 O GLN A 47 3.373 -4.278 -6.070 1.00 0.00 O ATOM 691 CB GLN A 47 2.864 -1.099 -6.974 1.00 0.00 C ATOM 692 CG GLN A 47 1.687 -0.152 -7.264 1.00 0.00 C ATOM 693 CD GLN A 47 0.424 -0.809 -7.831 1.00 0.00 C ATOM 694 OE1 GLN A 47 0.439 -2.117 -8.099 1.00 0.00 O flip ATOM 695 NE2 GLN A 47 -0.577 -0.124 -8.031 1.00 0.00 N flip ATOM 0 H GLN A 47 2.911 -0.238 -4.672 1.00 0.00 H new ATOM 0 HA GLN A 47 1.675 -2.446 -5.778 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.765 -0.502 -6.830 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.033 -1.725 -7.850 1.00 0.00 H new ATOM 0 HG2 GLN A 47 1.422 0.361 -6.340 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.024 0.610 -7.967 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -0.563 0.873 -7.818 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -1.421 -0.553 -8.410 1.00 0.00 H new ATOM 704 N LYS A 48 4.974 -2.799 -5.482 1.00 0.00 N ATOM 705 CA LYS A 48 6.082 -3.741 -5.492 1.00 0.00 C ATOM 706 C LYS A 48 5.865 -4.847 -4.456 1.00 0.00 C ATOM 707 O LYS A 48 6.027 -6.022 -4.775 1.00 0.00 O ATOM 708 CB LYS A 48 7.395 -2.983 -5.253 1.00 0.00 C ATOM 709 CG LYS A 48 8.662 -3.852 -5.297 1.00 0.00 C ATOM 710 CD LYS A 48 9.013 -4.402 -6.690 1.00 0.00 C ATOM 711 CE LYS A 48 8.527 -5.839 -6.917 1.00 0.00 C ATOM 712 NZ LYS A 48 8.974 -6.356 -8.221 1.00 0.00 N ATOM 0 H LYS A 48 5.250 -1.851 -5.225 1.00 0.00 H new ATOM 0 HA LYS A 48 6.138 -4.227 -6.466 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.485 -2.197 -6.003 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.342 -2.492 -4.281 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.503 -3.264 -4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.536 -4.690 -4.611 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.575 -3.754 -7.449 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.094 -4.366 -6.825 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.902 -6.482 -6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 48 7.439 -5.869 -6.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.234 -6.965 -8.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.157 -5.561 -8.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.846 -6.908 -8.095 1.00 0.00 H new ATOM 726 N LEU A 49 5.501 -4.483 -3.220 1.00 0.00 N ATOM 727 CA LEU A 49 5.316 -5.447 -2.144 1.00 0.00 C ATOM 728 C LEU A 49 4.137 -6.382 -2.441 1.00 0.00 C ATOM 729 O LEU A 49 4.212 -7.579 -2.168 1.00 0.00 O ATOM 730 CB LEU A 49 5.165 -4.728 -0.794 1.00 0.00 C ATOM 731 CG LEU A 49 5.519 -5.655 0.383 1.00 0.00 C ATOM 732 CD1 LEU A 49 7.038 -5.752 0.575 1.00 0.00 C ATOM 733 CD2 LEU A 49 4.905 -5.140 1.686 1.00 0.00 C ATOM 0 H LEU A 49 5.329 -3.516 -2.945 1.00 0.00 H new ATOM 0 HA LEU A 49 6.206 -6.073 -2.079 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.811 -3.850 -0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.141 -4.372 -0.683 1.00 0.00 H new ATOM 0 HG LEU A 49 5.116 -6.639 0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.257 -6.413 1.413 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.495 -6.151 -0.331 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.443 -4.761 0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 49 5.169 -5.812 2.503 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.287 -4.142 1.899 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.820 -5.099 1.586 1.00 0.00 H new ATOM 745 N ASN A 50 3.053 -5.845 -3.016 1.00 0.00 N ATOM 746 CA ASN A 50 1.918 -6.637 -3.470 1.00 0.00 C ATOM 747 C ASN A 50 2.364 -7.634 -4.541 1.00 0.00 C ATOM 748 O ASN A 50 2.058 -8.820 -4.443 1.00 0.00 O ATOM 749 CB ASN A 50 0.812 -5.714 -3.998 1.00 0.00 C ATOM 750 CG ASN A 50 -0.371 -6.507 -4.556 1.00 0.00 C ATOM 751 OD1 ASN A 50 -1.267 -6.906 -3.816 1.00 0.00 O ATOM 752 ND2 ASN A 50 -0.380 -6.741 -5.869 1.00 0.00 N ATOM 0 H ASN A 50 2.945 -4.844 -3.177 1.00 0.00 H new ATOM 0 HA ASN A 50 1.517 -7.203 -2.630 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.467 -5.064 -3.194 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.218 -5.069 -4.778 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.147 -7.266 -6.288 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.381 -6.395 -6.454 1.00 0.00 H new ATOM 759 N ASP A 51 3.083 -7.146 -5.558 1.00 0.00 N ATOM 760 CA ASP A 51 3.575 -7.946 -6.670 1.00 0.00 C ATOM 761 C ASP A 51 4.454 -9.101 -6.181 1.00 0.00 C ATOM 762 O ASP A 51 4.244 -10.241 -6.587 1.00 0.00 O ATOM 763 CB ASP A 51 4.325 -7.040 -7.654 1.00 0.00 C ATOM 764 CG ASP A 51 4.944 -7.835 -8.799 1.00 0.00 C ATOM 765 OD1 ASP A 51 4.170 -8.242 -9.692 1.00 0.00 O ATOM 766 OD2 ASP A 51 6.180 -8.023 -8.759 1.00 0.00 O ATOM 0 H ASP A 51 3.341 -6.162 -5.626 1.00 0.00 H new ATOM 0 HA ASP A 51 2.728 -8.397 -7.186 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.639 -6.296 -8.058 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.108 -6.497 -7.124 1.00 0.00 H new ATOM 771 N SER A 52 5.428 -8.818 -5.308 1.00 0.00 N ATOM 772 CA SER A 52 6.316 -9.833 -4.758 1.00 0.00 C ATOM 773 C SER A 52 5.553 -10.886 -3.946 1.00 0.00 C ATOM 774 O SER A 52 5.963 -12.044 -3.920 1.00 0.00 O ATOM 775 CB SER A 52 7.423 -9.175 -3.929 1.00 0.00 C ATOM 776 OG SER A 52 6.885 -8.353 -2.917 1.00 0.00 O ATOM 0 H SER A 52 5.618 -7.876 -4.967 1.00 0.00 H new ATOM 0 HA SER A 52 6.778 -10.362 -5.592 1.00 0.00 H new ATOM 0 HB2 SER A 52 8.051 -9.945 -3.480 1.00 0.00 H new ATOM 0 HB3 SER A 52 8.064 -8.581 -4.580 1.00 0.00 H new ATOM 0 HG SER A 52 5.909 -8.438 -2.911 1.00 0.00 H new ATOM 782 N GLN A 53 4.445 -10.495 -3.300 1.00 0.00 N ATOM 783 CA GLN A 53 3.609 -11.397 -2.516 1.00 0.00 C ATOM 784 C GLN A 53 2.508 -12.052 -3.364 1.00 0.00 C ATOM 785 O GLN A 53 1.640 -12.723 -2.807 1.00 0.00 O ATOM 786 CB GLN A 53 3.004 -10.626 -1.334 1.00 0.00 C ATOM 787 CG GLN A 53 4.070 -10.229 -0.304 1.00 0.00 C ATOM 788 CD GLN A 53 3.454 -9.425 0.838 1.00 0.00 C ATOM 789 OE1 GLN A 53 3.421 -9.880 1.979 1.00 0.00 O ATOM 790 NE2 GLN A 53 2.966 -8.223 0.532 1.00 0.00 N ATOM 0 H GLN A 53 4.106 -9.533 -3.311 1.00 0.00 H new ATOM 0 HA GLN A 53 4.236 -12.207 -2.143 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.504 -9.730 -1.703 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.244 -11.240 -0.851 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.548 -11.124 0.093 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.849 -9.640 -0.789 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.013 -7.883 -0.428 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.545 -7.643 1.258 1.00 0.00 H new