USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 42 SER OG : rot 113:sc= 0.408 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -6.9! C(o=-6.5!,f=-7.5!) USER MOD Single : A 29 ASN : amide:sc= -0.543 K(o=-0.54,f=-14!) USER MOD Single : A 35 GLN :FLIP amide:sc= -4.6! C(o=-5.6!,f=-4.6!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 154:sc= -5.69! (180deg=-7.46!) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 46 CYS SG : rot 127:sc= -6.7! USER MOD Single : A 47 GLN : amide:sc= -1.02 K(o=-1,f=-3.7!) USER MOD Single : A 48 LYS NZ :NH3+ -110:sc= 0.429 (180deg=0.106) USER MOD Single : A 52 ASN : amide:sc= -6.38! C(o=-6.4!,f=-7.5!) USER MOD Single : A 53 THR OG1 : rot -35:sc= 0.933 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN :FLIP amide:sc= -1.8! C(o=-3.9!,f=-1.8!) USER MOD Single : A 62 MET CE :methyl -141:sc= -7.9! (180deg=-10.3!) USER MOD Single : A 63 ASN : amide:sc= -0.288 K(o=-0.29,f=-1.3!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -10.4! C(o=-10!,f=-13!) USER MOD Single : A 69 MET CE :methyl -126:sc= -0.0764 (180deg=-1.61) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.461 -6.174 -4.269 1.00 0.00 N ATOM 351 CA ALA A 28 8.292 -4.837 -4.812 1.00 0.00 C ATOM 352 C ALA A 28 7.317 -4.890 -5.990 1.00 0.00 C ATOM 353 O ALA A 28 7.731 -5.046 -7.137 1.00 0.00 O ATOM 354 CB ALA A 28 9.656 -4.271 -5.210 1.00 0.00 C ATOM 0 HA ALA A 28 7.868 -4.169 -4.062 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.529 -3.268 -5.617 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.302 -4.227 -4.333 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.111 -4.914 -5.964 1.00 0.00 H new ATOM 360 N ASN A 29 6.039 -4.757 -5.666 1.00 0.00 N ATOM 361 CA ASN A 29 5.002 -4.787 -6.683 1.00 0.00 C ATOM 362 C ASN A 29 5.470 -3.998 -7.907 1.00 0.00 C ATOM 363 O ASN A 29 6.089 -2.944 -7.771 1.00 0.00 O ATOM 364 CB ASN A 29 3.710 -4.145 -6.172 1.00 0.00 C ATOM 365 CG ASN A 29 2.524 -4.513 -7.064 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.503 -4.246 -8.255 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.540 -5.140 -6.425 1.00 0.00 N ATOM 0 H ASN A 29 5.698 -4.628 -4.713 1.00 0.00 H new ATOM 0 HA ASN A 29 4.811 -5.829 -6.938 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.516 -4.473 -5.151 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.825 -3.061 -6.143 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.704 -5.428 -6.933 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.622 -5.333 -5.427 1.00 0.00 H new ATOM 374 N GLU A 30 5.157 -4.539 -9.075 1.00 0.00 N ATOM 375 CA GLU A 30 5.538 -3.899 -10.322 1.00 0.00 C ATOM 376 C GLU A 30 4.628 -2.701 -10.604 1.00 0.00 C ATOM 377 O GLU A 30 5.018 -1.774 -11.312 1.00 0.00 O ATOM 378 CB GLU A 30 5.507 -4.896 -11.482 1.00 0.00 C ATOM 379 CG GLU A 30 6.649 -5.907 -11.367 1.00 0.00 C ATOM 380 CD GLU A 30 6.679 -6.544 -9.976 1.00 0.00 C ATOM 381 OE1 GLU A 30 5.678 -7.210 -9.636 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.703 -6.350 -9.286 1.00 0.00 O ATOM 0 H GLU A 30 4.644 -5.414 -9.184 1.00 0.00 H new ATOM 0 HA GLU A 30 6.562 -3.538 -10.224 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.552 -5.421 -11.490 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.584 -4.361 -12.428 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.530 -6.683 -12.124 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.600 -5.411 -11.565 1.00 0.00 H new ATOM 389 N GLU A 31 3.433 -2.759 -10.035 1.00 0.00 N ATOM 390 CA GLU A 31 2.465 -1.691 -10.215 1.00 0.00 C ATOM 391 C GLU A 31 2.812 -0.503 -9.316 1.00 0.00 C ATOM 392 O GLU A 31 2.812 0.642 -9.767 1.00 0.00 O ATOM 393 CB GLU A 31 1.044 -2.188 -9.944 1.00 0.00 C ATOM 394 CG GLU A 31 0.145 -1.969 -11.162 1.00 0.00 C ATOM 395 CD GLU A 31 -1.152 -1.259 -10.766 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.686 -1.610 -9.692 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.580 -0.382 -11.547 1.00 0.00 O ATOM 0 H GLU A 31 3.113 -3.530 -9.449 1.00 0.00 H new ATOM 0 HA GLU A 31 2.507 -1.360 -11.253 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.068 -3.248 -9.691 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.630 -1.664 -9.083 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.675 -1.377 -11.908 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.088 -2.928 -11.624 1.00 0.00 H new ATOM 404 N ILE A 32 3.099 -0.815 -8.061 1.00 0.00 N ATOM 405 CA ILE A 32 3.447 0.213 -7.095 1.00 0.00 C ATOM 406 C ILE A 32 4.793 0.833 -7.478 1.00 0.00 C ATOM 407 O ILE A 32 4.999 2.033 -7.305 1.00 0.00 O ATOM 408 CB ILE A 32 3.414 -0.354 -5.674 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.109 -1.111 -5.417 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.651 0.747 -4.639 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.958 -1.455 -3.933 1.00 0.00 C ATOM 0 H ILE A 32 3.098 -1.765 -7.691 1.00 0.00 H new ATOM 0 HA ILE A 32 2.710 1.016 -7.111 1.00 0.00 H new ATOM 0 HB ILE A 32 4.228 -1.071 -5.573 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.263 -0.505 -5.742 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.092 -2.026 -6.010 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.623 0.317 -3.638 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.626 1.204 -4.810 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.874 1.506 -4.730 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.023 -1.993 -3.777 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.793 -2.081 -3.618 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.951 -0.537 -3.346 1.00 0.00 H new ATOM 423 N VAL A 33 5.673 -0.014 -7.992 1.00 0.00 N ATOM 424 CA VAL A 33 6.993 0.436 -8.401 1.00 0.00 C ATOM 425 C VAL A 33 6.878 1.216 -9.712 1.00 0.00 C ATOM 426 O VAL A 33 7.385 2.331 -9.822 1.00 0.00 O ATOM 427 CB VAL A 33 7.946 -0.758 -8.496 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.181 -0.407 -9.329 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.345 -1.254 -7.105 1.00 0.00 C ATOM 0 H VAL A 33 5.498 -1.009 -8.135 1.00 0.00 H new ATOM 0 HA VAL A 33 7.414 1.112 -7.657 1.00 0.00 H new ATOM 0 HB VAL A 33 7.420 -1.568 -9.001 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.842 -1.272 -9.381 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.873 -0.125 -10.336 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.709 0.426 -8.864 1.00 0.00 H new ATOM 0 HG21 VAL A 33 9.022 -2.103 -7.202 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.844 -0.451 -6.562 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.453 -1.562 -6.559 1.00 0.00 H new ATOM 439 N ALA A 34 6.207 0.598 -10.673 1.00 0.00 N ATOM 440 CA ALA A 34 6.019 1.220 -11.973 1.00 0.00 C ATOM 441 C ALA A 34 5.403 2.608 -11.784 1.00 0.00 C ATOM 442 O ALA A 34 5.652 3.515 -12.578 1.00 0.00 O ATOM 443 CB ALA A 34 5.155 0.314 -12.853 1.00 0.00 C ATOM 0 H ALA A 34 5.787 -0.327 -10.578 1.00 0.00 H new ATOM 0 HA ALA A 34 6.976 1.349 -12.479 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.014 0.781 -13.828 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.650 -0.649 -12.980 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.185 0.164 -12.379 1.00 0.00 H new ATOM 449 N GLN A 35 4.611 2.731 -10.729 1.00 0.00 N ATOM 450 CA GLN A 35 3.959 3.994 -10.426 1.00 0.00 C ATOM 451 C GLN A 35 4.963 4.980 -9.828 1.00 0.00 C ATOM 452 O GLN A 35 5.014 6.141 -10.232 1.00 0.00 O ATOM 453 CB GLN A 35 2.769 3.784 -9.487 1.00 0.00 C ATOM 454 CG GLN A 35 1.543 3.290 -10.257 1.00 0.00 C ATOM 455 CD GLN A 35 0.373 3.017 -9.309 1.00 0.00 C ATOM 456 OE1 GLN A 35 0.422 1.826 -8.719 1.00 0.00 O flip ATOM 457 NE2 GLN A 35 -0.514 3.834 -9.124 1.00 0.00 N flip ATOM 0 H GLN A 35 4.406 1.977 -10.073 1.00 0.00 H new ATOM 0 HA GLN A 35 3.577 4.416 -11.355 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.033 3.061 -8.715 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.532 4.719 -8.980 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.250 4.034 -10.997 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.794 2.380 -10.802 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.491 4.731 -9.610 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.279 3.620 -8.484 1.00 0.00 H new ATOM 466 N LEU A 36 5.737 4.483 -8.875 1.00 0.00 N ATOM 467 CA LEU A 36 6.737 5.306 -8.216 1.00 0.00 C ATOM 468 C LEU A 36 7.829 5.676 -9.222 1.00 0.00 C ATOM 469 O LEU A 36 8.194 6.844 -9.346 1.00 0.00 O ATOM 470 CB LEU A 36 7.266 4.607 -6.963 1.00 0.00 C ATOM 471 CG LEU A 36 6.252 4.391 -5.837 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.619 3.166 -4.997 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.106 5.650 -4.981 1.00 0.00 C ATOM 0 H LEU A 36 5.692 3.520 -8.543 1.00 0.00 H new ATOM 0 HA LEU A 36 6.294 6.239 -7.868 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.668 3.637 -7.255 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.098 5.191 -6.569 1.00 0.00 H new ATOM 0 HG LEU A 36 5.279 4.194 -6.287 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.883 3.035 -4.204 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.631 2.280 -5.632 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.605 3.309 -4.556 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.380 5.469 -4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.070 5.903 -4.539 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.764 6.476 -5.604 1.00 0.00 H new ATOM 485 N VAL A 37 8.321 4.658 -9.914 1.00 0.00 N ATOM 486 CA VAL A 37 9.364 4.861 -10.904 1.00 0.00 C ATOM 487 C VAL A 37 8.903 5.911 -11.917 1.00 0.00 C ATOM 488 O VAL A 37 9.721 6.505 -12.618 1.00 0.00 O ATOM 489 CB VAL A 37 9.736 3.526 -11.554 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.790 3.723 -12.645 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.213 2.520 -10.505 1.00 0.00 C ATOM 0 H VAL A 37 8.016 3.690 -9.808 1.00 0.00 H new ATOM 0 HA VAL A 37 10.270 5.241 -10.432 1.00 0.00 H new ATOM 0 HB VAL A 37 8.840 3.120 -12.024 1.00 0.00 H new ATOM 0 HG11 VAL A 37 11.037 2.759 -13.091 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.398 4.389 -13.414 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.688 4.161 -12.209 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.471 1.580 -10.993 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.090 2.916 -9.994 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.418 2.346 -9.780 1.00 0.00 H new ATOM 501 N SER A 38 7.593 6.107 -11.962 1.00 0.00 N ATOM 502 CA SER A 38 7.013 7.075 -12.878 1.00 0.00 C ATOM 503 C SER A 38 6.908 8.441 -12.197 1.00 0.00 C ATOM 504 O SER A 38 7.169 9.470 -12.819 1.00 0.00 O ATOM 505 CB SER A 38 5.637 6.617 -13.364 1.00 0.00 C ATOM 506 OG SER A 38 5.623 6.363 -14.766 1.00 0.00 O ATOM 0 H SER A 38 6.917 5.612 -11.380 1.00 0.00 H new ATOM 0 HA SER A 38 7.666 7.158 -13.747 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.346 5.713 -12.829 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.896 7.380 -13.127 1.00 0.00 H new ATOM 0 HG SER A 38 4.727 6.071 -15.037 1.00 0.00 H new ATOM 512 N MET A 39 6.525 8.408 -10.929 1.00 0.00 N ATOM 513 CA MET A 39 6.382 9.630 -10.158 1.00 0.00 C ATOM 514 C MET A 39 7.679 10.442 -10.171 1.00 0.00 C ATOM 515 O MET A 39 7.652 11.665 -10.040 1.00 0.00 O ATOM 516 CB MET A 39 6.011 9.283 -8.715 1.00 0.00 C ATOM 517 CG MET A 39 4.531 8.914 -8.602 1.00 0.00 C ATOM 518 SD MET A 39 4.012 8.982 -6.896 1.00 0.00 S ATOM 519 CE MET A 39 3.657 7.256 -6.610 1.00 0.00 C ATOM 0 H MET A 39 6.309 7.553 -10.416 1.00 0.00 H new ATOM 0 HA MET A 39 5.594 10.232 -10.610 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.624 8.451 -8.368 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.228 10.131 -8.066 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.930 9.599 -9.201 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.366 7.913 -9.001 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.770 7.032 -5.549 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.635 7.039 -6.920 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.349 6.642 -7.186 1.00 0.00 H new ATOM 529 N GLY A 40 8.784 9.729 -10.331 1.00 0.00 N ATOM 530 CA GLY A 40 10.089 10.367 -10.364 1.00 0.00 C ATOM 531 C GLY A 40 10.983 9.844 -9.238 1.00 0.00 C ATOM 532 O GLY A 40 11.728 10.608 -8.626 1.00 0.00 O ATOM 0 H GLY A 40 8.802 8.715 -10.439 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.565 10.181 -11.327 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.973 11.447 -10.269 1.00 0.00 H new ATOM 536 N PHE A 41 10.880 8.545 -8.999 1.00 0.00 N ATOM 537 CA PHE A 41 11.671 7.911 -7.958 1.00 0.00 C ATOM 538 C PHE A 41 12.617 6.864 -8.549 1.00 0.00 C ATOM 539 O PHE A 41 12.603 6.619 -9.754 1.00 0.00 O ATOM 540 CB PHE A 41 10.689 7.217 -7.011 1.00 0.00 C ATOM 541 CG PHE A 41 10.001 8.164 -6.025 1.00 0.00 C ATOM 542 CD1 PHE A 41 8.827 8.762 -6.364 1.00 0.00 C ATOM 543 CD2 PHE A 41 10.563 8.407 -4.811 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.188 9.640 -5.449 1.00 0.00 C ATOM 545 CE2 PHE A 41 9.924 9.285 -3.896 1.00 0.00 C ATOM 546 CZ PHE A 41 8.750 9.883 -4.234 1.00 0.00 C ATOM 0 H PHE A 41 10.261 7.914 -9.508 1.00 0.00 H new ATOM 0 HA PHE A 41 12.275 8.658 -7.443 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.927 6.709 -7.602 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.222 6.449 -6.450 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.381 8.569 -7.329 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.495 7.932 -4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.256 10.115 -5.718 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.370 9.478 -2.932 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.264 10.551 -3.538 1.00 0.00 H new ATOM 556 N SER A 42 13.418 6.275 -7.672 1.00 0.00 N ATOM 557 CA SER A 42 14.369 5.260 -8.092 1.00 0.00 C ATOM 558 C SER A 42 13.756 3.868 -7.926 1.00 0.00 C ATOM 559 O SER A 42 13.411 3.466 -6.816 1.00 0.00 O ATOM 560 CB SER A 42 15.672 5.364 -7.298 1.00 0.00 C ATOM 561 OG SER A 42 15.911 6.691 -6.837 1.00 0.00 O ATOM 0 H SER A 42 13.428 6.482 -6.673 1.00 0.00 H new ATOM 0 HA SER A 42 14.602 5.424 -9.144 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.632 4.686 -6.446 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.505 5.042 -7.923 1.00 0.00 H new ATOM 0 HG SER A 42 15.854 6.713 -5.859 1.00 0.00 H new ATOM 567 N GLN A 43 13.640 3.170 -9.046 1.00 0.00 N ATOM 568 CA GLN A 43 13.075 1.831 -9.039 1.00 0.00 C ATOM 569 C GLN A 43 13.537 1.067 -7.797 1.00 0.00 C ATOM 570 O GLN A 43 12.716 0.620 -6.997 1.00 0.00 O ATOM 571 CB GLN A 43 13.443 1.074 -10.317 1.00 0.00 C ATOM 572 CG GLN A 43 12.829 -0.328 -10.319 1.00 0.00 C ATOM 573 CD GLN A 43 13.390 -1.170 -11.467 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.573 -1.151 -11.765 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.477 -1.908 -12.092 1.00 0.00 N ATOM 0 H GLN A 43 13.928 3.507 -9.965 1.00 0.00 H new ATOM 0 HA GLN A 43 11.989 1.916 -9.006 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.093 1.630 -11.187 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.527 1.000 -10.401 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.034 -0.820 -9.368 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.746 -0.254 -10.413 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.503 -1.877 -11.791 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.751 -2.505 -12.872 1.00 0.00 H new ATOM 584 N LEU A 44 14.850 0.941 -7.673 1.00 0.00 N ATOM 585 CA LEU A 44 15.431 0.238 -6.541 1.00 0.00 C ATOM 586 C LEU A 44 14.656 0.597 -5.272 1.00 0.00 C ATOM 587 O LEU A 44 14.150 -0.285 -4.579 1.00 0.00 O ATOM 588 CB LEU A 44 16.932 0.523 -6.447 1.00 0.00 C ATOM 589 CG LEU A 44 17.587 0.224 -5.097 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.737 -1.283 -4.882 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.923 0.958 -4.962 1.00 0.00 C ATOM 0 H LEU A 44 15.528 1.314 -8.337 1.00 0.00 H new ATOM 0 HA LEU A 44 15.342 -0.840 -6.675 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.442 -0.061 -7.213 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.098 1.574 -6.684 1.00 0.00 H new ATOM 0 HG LEU A 44 16.933 0.598 -4.309 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.205 -1.468 -3.915 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.754 -1.753 -4.905 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.359 -1.703 -5.672 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.368 0.729 -3.994 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.597 0.636 -5.756 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.757 2.033 -5.040 1.00 0.00 H new ATOM 603 N HIS A 45 14.588 1.893 -5.004 1.00 0.00 N ATOM 604 CA HIS A 45 13.884 2.379 -3.830 1.00 0.00 C ATOM 605 C HIS A 45 12.394 2.053 -3.954 1.00 0.00 C ATOM 606 O HIS A 45 11.799 1.493 -3.034 1.00 0.00 O ATOM 607 CB HIS A 45 14.148 3.870 -3.616 1.00 0.00 C ATOM 608 CG HIS A 45 15.598 4.265 -3.769 1.00 0.00 C ATOM 609 ND1 HIS A 45 15.997 5.562 -4.041 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.738 3.521 -3.685 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.319 5.586 -4.116 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.777 4.320 -3.896 1.00 0.00 N ATOM 0 H HIS A 45 15.009 2.621 -5.580 1.00 0.00 H new ATOM 0 HA HIS A 45 14.259 1.872 -2.941 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.550 4.440 -4.327 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.809 4.149 -2.618 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.787 2.462 -3.481 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.928 6.455 -4.316 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.756 4.034 -3.894 1.00 0.00 H new ATOM 620 N CYS A 46 11.835 2.417 -5.098 1.00 0.00 N ATOM 621 CA CYS A 46 10.426 2.170 -5.355 1.00 0.00 C ATOM 622 C CYS A 46 10.105 0.734 -4.934 1.00 0.00 C ATOM 623 O CYS A 46 9.017 0.460 -4.430 1.00 0.00 O ATOM 624 CB CYS A 46 10.063 2.430 -6.818 1.00 0.00 C ATOM 625 SG CYS A 46 10.373 4.184 -7.237 1.00 0.00 S ATOM 0 H CYS A 46 12.332 2.881 -5.858 1.00 0.00 H new ATOM 0 HA CYS A 46 9.821 2.863 -4.771 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.652 1.783 -7.468 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.015 2.186 -6.990 1.00 0.00 H new ATOM 0 HG CYS A 46 11.131 4.251 -8.291 1.00 0.00 H new ATOM 631 N GLN A 47 11.073 -0.143 -5.156 1.00 0.00 N ATOM 632 CA GLN A 47 10.907 -1.544 -4.806 1.00 0.00 C ATOM 633 C GLN A 47 10.917 -1.716 -3.285 1.00 0.00 C ATOM 634 O GLN A 47 9.946 -2.199 -2.705 1.00 0.00 O ATOM 635 CB GLN A 47 11.989 -2.405 -5.462 1.00 0.00 C ATOM 636 CG GLN A 47 11.856 -2.384 -6.986 1.00 0.00 C ATOM 637 CD GLN A 47 13.095 -2.987 -7.652 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.226 -2.685 -7.307 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.819 -3.853 -8.623 1.00 0.00 N ATOM 0 H GLN A 47 11.974 0.089 -5.574 1.00 0.00 H new ATOM 0 HA GLN A 47 9.942 -1.881 -5.184 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.974 -2.039 -5.174 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.912 -3.430 -5.101 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.969 -2.943 -7.285 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.717 -1.359 -7.329 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.849 -4.060 -8.861 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.577 -4.310 -9.130 1.00 0.00 H new ATOM 648 N LYS A 48 12.025 -1.311 -2.683 1.00 0.00 N ATOM 649 CA LYS A 48 12.174 -1.414 -1.241 1.00 0.00 C ATOM 650 C LYS A 48 10.943 -0.813 -0.561 1.00 0.00 C ATOM 651 O LYS A 48 10.254 -1.493 0.197 1.00 0.00 O ATOM 652 CB LYS A 48 13.494 -0.783 -0.793 1.00 0.00 C ATOM 653 CG LYS A 48 14.682 -1.668 -1.174 1.00 0.00 C ATOM 654 CD LYS A 48 16.007 -0.988 -0.824 1.00 0.00 C ATOM 655 CE LYS A 48 17.161 -1.992 -0.842 1.00 0.00 C ATOM 656 NZ LYS A 48 17.982 -1.861 0.383 1.00 0.00 N ATOM 0 H LYS A 48 12.829 -0.911 -3.167 1.00 0.00 H new ATOM 0 HA LYS A 48 12.227 -2.459 -0.937 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.606 0.199 -1.252 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.481 -0.631 0.286 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.610 -2.623 -0.653 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.651 -1.884 -2.242 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.207 -0.186 -1.535 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.935 -0.529 0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.768 -3.006 -0.916 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.782 -1.826 -1.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.908 -1.456 0.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 17.499 -1.236 1.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 18.117 -2.799 0.812 1.00 0.00 H new ATOM 670 N ALA A 49 10.703 0.456 -0.858 1.00 0.00 N ATOM 671 CA ALA A 49 9.566 1.157 -0.284 1.00 0.00 C ATOM 672 C ALA A 49 8.364 0.212 -0.233 1.00 0.00 C ATOM 673 O ALA A 49 7.954 -0.219 0.844 1.00 0.00 O ATOM 674 CB ALA A 49 9.281 2.420 -1.099 1.00 0.00 C ATOM 0 H ALA A 49 11.276 1.017 -1.488 1.00 0.00 H new ATOM 0 HA ALA A 49 9.783 1.470 0.737 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.429 2.946 -0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.156 3.070 -1.080 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.055 2.145 -2.129 1.00 0.00 H new ATOM 680 N ALA A 50 7.831 -0.081 -1.410 1.00 0.00 N ATOM 681 CA ALA A 50 6.684 -0.966 -1.513 1.00 0.00 C ATOM 682 C ALA A 50 6.895 -2.175 -0.600 1.00 0.00 C ATOM 683 O ALA A 50 6.102 -2.417 0.309 1.00 0.00 O ATOM 684 CB ALA A 50 6.478 -1.368 -2.975 1.00 0.00 C ATOM 0 H ALA A 50 8.173 0.279 -2.301 1.00 0.00 H new ATOM 0 HA ALA A 50 5.777 -0.459 -1.184 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.617 -2.032 -3.052 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.303 -0.476 -3.576 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.367 -1.883 -3.340 1.00 0.00 H new ATOM 690 N ILE A 51 7.968 -2.903 -0.873 1.00 0.00 N ATOM 691 CA ILE A 51 8.293 -4.081 -0.087 1.00 0.00 C ATOM 692 C ILE A 51 8.177 -3.745 1.401 1.00 0.00 C ATOM 693 O ILE A 51 7.453 -4.412 2.138 1.00 0.00 O ATOM 694 CB ILE A 51 9.663 -4.632 -0.488 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.643 -5.158 -1.925 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.140 -5.693 0.505 1.00 0.00 C ATOM 697 CD1 ILE A 51 11.001 -5.746 -2.312 1.00 0.00 C ATOM 0 H ILE A 51 8.623 -2.700 -1.628 1.00 0.00 H new ATOM 0 HA ILE A 51 7.581 -4.881 -0.290 1.00 0.00 H new ATOM 0 HB ILE A 51 10.383 -3.814 -0.455 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.870 -5.920 -2.026 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.385 -4.349 -2.609 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.116 -6.068 0.196 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.218 -5.252 1.499 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.426 -6.516 0.529 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.960 -6.113 -3.338 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.767 -4.975 -2.233 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.245 -6.570 -1.642 1.00 0.00 H new ATOM 709 N ASN A 52 8.902 -2.709 1.798 1.00 0.00 N ATOM 710 CA ASN A 52 8.890 -2.276 3.185 1.00 0.00 C ATOM 711 C ASN A 52 7.442 -2.158 3.666 1.00 0.00 C ATOM 712 O ASN A 52 7.155 -2.376 4.842 1.00 0.00 O ATOM 713 CB ASN A 52 9.552 -0.905 3.340 1.00 0.00 C ATOM 714 CG ASN A 52 11.016 -1.047 3.762 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.357 -1.012 4.933 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.858 -1.210 2.747 1.00 0.00 N ATOM 0 H ASN A 52 9.501 -2.157 1.184 1.00 0.00 H new ATOM 0 HA ASN A 52 9.440 -3.011 3.772 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.493 -0.360 2.398 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.011 -0.318 4.082 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.857 -1.315 2.925 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.505 -1.230 1.790 1.00 0.00 H new ATOM 723 N THR A 53 6.568 -1.814 2.731 1.00 0.00 N ATOM 724 CA THR A 53 5.157 -1.665 3.045 1.00 0.00 C ATOM 725 C THR A 53 4.346 -2.790 2.398 1.00 0.00 C ATOM 726 O THR A 53 3.159 -2.623 2.121 1.00 0.00 O ATOM 727 CB THR A 53 4.719 -0.268 2.602 1.00 0.00 C ATOM 728 OG1 THR A 53 4.653 -0.358 1.181 1.00 0.00 O ATOM 729 CG2 THR A 53 5.794 0.791 2.858 1.00 0.00 C ATOM 0 H THR A 53 6.810 -1.634 1.756 1.00 0.00 H new ATOM 0 HA THR A 53 4.978 -1.752 4.117 1.00 0.00 H new ATOM 0 HB THR A 53 3.804 0.008 3.126 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.363 -0.951 0.857 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.433 1.764 2.526 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.018 0.832 3.924 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.698 0.532 2.307 1.00 0.00 H new ATOM 737 N SER A 54 5.018 -3.909 2.176 1.00 0.00 N ATOM 738 CA SER A 54 4.374 -5.061 1.567 1.00 0.00 C ATOM 739 C SER A 54 3.517 -4.614 0.381 1.00 0.00 C ATOM 740 O SER A 54 2.520 -5.257 0.054 1.00 0.00 O ATOM 741 CB SER A 54 3.519 -5.817 2.585 1.00 0.00 C ATOM 742 OG SER A 54 3.960 -7.161 2.759 1.00 0.00 O ATOM 0 H SER A 54 6.002 -4.043 2.407 1.00 0.00 H new ATOM 0 HA SER A 54 5.150 -5.739 1.212 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.552 -5.298 3.543 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.479 -5.816 2.257 1.00 0.00 H new ATOM 0 HG SER A 54 3.390 -7.610 3.418 1.00 0.00 H new ATOM 748 N ASN A 55 3.935 -3.516 -0.231 1.00 0.00 N ATOM 749 CA ASN A 55 3.217 -2.976 -1.373 1.00 0.00 C ATOM 750 C ASN A 55 1.753 -2.752 -0.990 1.00 0.00 C ATOM 751 O ASN A 55 0.854 -2.977 -1.799 1.00 0.00 O ATOM 752 CB ASN A 55 3.253 -3.946 -2.555 1.00 0.00 C ATOM 753 CG ASN A 55 4.267 -5.067 -2.314 1.00 0.00 C ATOM 754 OD1 ASN A 55 5.499 -4.636 -2.062 1.00 0.00 O flip ATOM 755 ND2 ASN A 55 3.950 -6.245 -2.354 1.00 0.00 N flip ATOM 0 H ASN A 55 4.762 -2.985 0.042 1.00 0.00 H new ATOM 0 HA ASN A 55 3.696 -2.040 -1.660 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.262 -4.374 -2.709 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.512 -3.406 -3.466 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.985 -6.507 -2.553 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.651 -6.968 -2.188 1.00 0.00 H new ATOM 762 N ALA A 56 1.558 -2.310 0.244 1.00 0.00 N ATOM 763 CA ALA A 56 0.218 -2.053 0.744 1.00 0.00 C ATOM 764 C ALA A 56 -0.492 -1.074 -0.193 1.00 0.00 C ATOM 765 O ALA A 56 -1.682 -1.222 -0.466 1.00 0.00 O ATOM 766 CB ALA A 56 0.300 -1.531 2.180 1.00 0.00 C ATOM 0 H ALA A 56 2.306 -2.123 0.912 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.367 -2.972 0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.705 -1.338 2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.786 -2.276 2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.878 -0.607 2.199 1.00 0.00 H new ATOM 772 N GLY A 57 0.269 -0.094 -0.660 1.00 0.00 N ATOM 773 CA GLY A 57 -0.273 0.909 -1.561 1.00 0.00 C ATOM 774 C GLY A 57 0.818 1.878 -2.021 1.00 0.00 C ATOM 775 O GLY A 57 1.778 2.130 -1.294 1.00 0.00 O ATOM 0 H GLY A 57 1.256 0.026 -0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.720 0.421 -2.427 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.068 1.462 -1.060 1.00 0.00 H new ATOM 779 N VAL A 58 0.634 2.397 -3.227 1.00 0.00 N ATOM 780 CA VAL A 58 1.591 3.332 -3.793 1.00 0.00 C ATOM 781 C VAL A 58 1.929 4.401 -2.751 1.00 0.00 C ATOM 782 O VAL A 58 3.088 4.786 -2.606 1.00 0.00 O ATOM 783 CB VAL A 58 1.041 3.919 -5.094 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.935 5.051 -5.606 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.871 2.831 -6.157 1.00 0.00 C ATOM 0 H VAL A 58 -0.164 2.187 -3.827 1.00 0.00 H new ATOM 0 HA VAL A 58 2.519 2.821 -4.049 1.00 0.00 H new ATOM 0 HB VAL A 58 0.057 4.338 -4.883 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.521 5.451 -6.532 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.983 5.843 -4.859 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.938 4.667 -5.793 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.479 3.275 -7.072 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.837 2.369 -6.363 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.176 2.073 -5.794 1.00 0.00 H new ATOM 795 N GLU A 59 0.896 4.850 -2.054 1.00 0.00 N ATOM 796 CA GLU A 59 1.070 5.867 -1.030 1.00 0.00 C ATOM 797 C GLU A 59 1.994 5.354 0.076 1.00 0.00 C ATOM 798 O GLU A 59 2.895 6.067 0.517 1.00 0.00 O ATOM 799 CB GLU A 59 -0.280 6.305 -0.458 1.00 0.00 C ATOM 800 CG GLU A 59 -0.670 5.444 0.745 1.00 0.00 C ATOM 801 CD GLU A 59 -2.030 5.869 1.305 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.230 7.095 1.439 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.837 4.957 1.587 1.00 0.00 O ATOM 0 H GLU A 59 -0.064 4.529 -2.178 1.00 0.00 H new ATOM 0 HA GLU A 59 1.534 6.741 -1.488 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.230 7.352 -0.160 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.047 6.229 -1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.706 4.395 0.450 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.090 5.531 1.521 1.00 0.00 H new ATOM 810 N GLU A 60 1.739 4.122 0.493 1.00 0.00 N ATOM 811 CA GLU A 60 2.537 3.506 1.539 1.00 0.00 C ATOM 812 C GLU A 60 3.998 3.395 1.097 1.00 0.00 C ATOM 813 O GLU A 60 4.903 3.799 1.825 1.00 0.00 O ATOM 814 CB GLU A 60 1.975 2.136 1.922 1.00 0.00 C ATOM 815 CG GLU A 60 1.121 2.228 3.188 1.00 0.00 C ATOM 816 CD GLU A 60 1.335 1.006 4.084 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.461 0.878 4.609 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.366 0.228 4.222 1.00 0.00 O ATOM 0 H GLU A 60 0.991 3.534 0.125 1.00 0.00 H new ATOM 0 HA GLU A 60 2.493 4.141 2.424 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.374 1.743 1.102 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.794 1.435 2.082 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.375 3.135 3.737 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.068 2.304 2.916 1.00 0.00 H new ATOM 825 N ALA A 61 4.182 2.847 -0.095 1.00 0.00 N ATOM 826 CA ALA A 61 5.517 2.678 -0.643 1.00 0.00 C ATOM 827 C ALA A 61 6.252 4.019 -0.607 1.00 0.00 C ATOM 828 O ALA A 61 7.322 4.129 -0.011 1.00 0.00 O ATOM 829 CB ALA A 61 5.420 2.104 -2.058 1.00 0.00 C ATOM 0 H ALA A 61 3.429 2.514 -0.697 1.00 0.00 H new ATOM 0 HA ALA A 61 6.091 1.971 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.422 1.977 -2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.917 1.138 -2.025 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.853 2.787 -2.690 1.00 0.00 H new ATOM 835 N MET A 62 5.648 5.006 -1.253 1.00 0.00 N ATOM 836 CA MET A 62 6.231 6.336 -1.303 1.00 0.00 C ATOM 837 C MET A 62 6.503 6.868 0.106 1.00 0.00 C ATOM 838 O MET A 62 7.619 7.288 0.410 1.00 0.00 O ATOM 839 CB MET A 62 5.278 7.285 -2.032 1.00 0.00 C ATOM 840 CG MET A 62 6.052 8.280 -2.898 1.00 0.00 C ATOM 841 SD MET A 62 4.992 9.640 -3.361 1.00 0.00 S ATOM 842 CE MET A 62 5.368 10.788 -2.047 1.00 0.00 C ATOM 0 H MET A 62 4.760 4.911 -1.746 1.00 0.00 H new ATOM 0 HA MET A 62 7.178 6.277 -1.839 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.593 6.710 -2.656 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.671 7.825 -1.306 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.918 8.653 -2.352 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.429 7.781 -3.791 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.456 11.298 -1.737 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.787 10.246 -1.199 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.091 11.522 -2.401 1.00 0.00 H new ATOM 852 N ASN A 63 5.465 6.833 0.928 1.00 0.00 N ATOM 853 CA ASN A 63 5.578 7.306 2.297 1.00 0.00 C ATOM 854 C ASN A 63 6.891 6.803 2.900 1.00 0.00 C ATOM 855 O ASN A 63 7.616 7.563 3.540 1.00 0.00 O ATOM 856 CB ASN A 63 4.430 6.779 3.159 1.00 0.00 C ATOM 857 CG ASN A 63 3.623 7.931 3.763 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.111 9.033 3.950 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.365 7.615 4.056 1.00 0.00 N ATOM 0 H ASN A 63 4.541 6.484 0.672 1.00 0.00 H new ATOM 0 HA ASN A 63 5.546 8.395 2.280 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.776 6.150 2.555 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.828 6.152 3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.745 8.315 4.463 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.020 6.673 3.874 1.00 0.00 H new ATOM 866 N TRP A 64 7.157 5.525 2.673 1.00 0.00 N ATOM 867 CA TRP A 64 8.370 4.911 3.186 1.00 0.00 C ATOM 868 C TRP A 64 9.566 5.631 2.559 1.00 0.00 C ATOM 869 O TRP A 64 10.522 5.972 3.253 1.00 0.00 O ATOM 870 CB TRP A 64 8.375 3.403 2.923 1.00 0.00 C ATOM 871 CG TRP A 64 9.602 2.678 3.480 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.721 2.038 4.650 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.887 2.545 2.837 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.983 1.503 4.809 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.715 1.822 3.671 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.335 3.020 1.591 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.042 1.508 3.351 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.663 2.698 1.286 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.510 1.971 2.115 1.00 0.00 C ATOM 0 H TRP A 64 6.554 4.898 2.141 1.00 0.00 H new ATOM 0 HA TRP A 64 8.428 5.018 4.269 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.478 2.965 3.360 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.322 3.232 1.848 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.928 1.951 5.378 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.317 0.972 5.613 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.705 3.588 0.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.670 0.940 4.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.057 3.038 0.340 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.524 1.764 1.807 1.00 0.00 H new ATOM 890 N LEU A 65 9.473 5.840 1.254 1.00 0.00 N ATOM 891 CA LEU A 65 10.535 6.514 0.527 1.00 0.00 C ATOM 892 C LEU A 65 10.783 7.888 1.151 1.00 0.00 C ATOM 893 O LEU A 65 11.930 8.287 1.347 1.00 0.00 O ATOM 894 CB LEU A 65 10.210 6.566 -0.968 1.00 0.00 C ATOM 895 CG LEU A 65 10.491 5.288 -1.760 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.250 4.840 -2.536 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.705 5.465 -2.675 1.00 0.00 C ATOM 0 H LEU A 65 8.679 5.554 0.681 1.00 0.00 H new ATOM 0 HA LEU A 65 11.467 5.955 0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.155 6.816 -1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.780 7.380 -1.416 1.00 0.00 H new ATOM 0 HG LEU A 65 10.733 4.495 -1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.477 3.929 -3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.435 4.647 -1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.953 5.624 -3.232 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.883 4.542 -3.226 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.516 6.277 -3.378 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.582 5.703 -2.074 1.00 0.00 H new ATOM 909 N LEU A 66 9.689 8.575 1.445 1.00 0.00 N ATOM 910 CA LEU A 66 9.773 9.897 2.043 1.00 0.00 C ATOM 911 C LEU A 66 10.401 9.784 3.434 1.00 0.00 C ATOM 912 O LEU A 66 10.771 10.791 4.035 1.00 0.00 O ATOM 913 CB LEU A 66 8.401 10.575 2.040 1.00 0.00 C ATOM 914 CG LEU A 66 7.628 10.518 0.722 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.272 11.215 0.851 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.459 11.092 -0.427 1.00 0.00 C ATOM 0 H LEU A 66 8.739 8.241 1.280 1.00 0.00 H new ATOM 0 HA LEU A 66 10.422 10.542 1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.789 10.116 2.817 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.534 11.621 2.315 1.00 0.00 H new ATOM 0 HG LEU A 66 7.432 9.472 0.487 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.743 11.160 -0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.682 10.722 1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.424 12.260 1.122 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.886 11.039 -1.352 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.707 12.131 -0.213 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.377 10.515 -0.536 1.00 0.00 H new ATOM 928 N SER A 67 10.501 8.549 3.904 1.00 0.00 N ATOM 929 CA SER A 67 11.077 8.291 5.212 1.00 0.00 C ATOM 930 C SER A 67 12.359 7.468 5.067 1.00 0.00 C ATOM 931 O SER A 67 13.039 7.191 6.054 1.00 0.00 O ATOM 932 CB SER A 67 10.081 7.566 6.120 1.00 0.00 C ATOM 933 OG SER A 67 9.858 8.271 7.338 1.00 0.00 O ATOM 0 H SER A 67 10.193 7.716 3.402 1.00 0.00 H new ATOM 0 HA SER A 67 11.318 9.249 5.674 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.134 7.443 5.594 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.455 6.567 6.343 1.00 0.00 H new ATOM 0 HG SER A 67 9.215 7.777 7.889 1.00 0.00 H new ATOM 939 N HIS A 68 12.650 7.100 3.828 1.00 0.00 N ATOM 940 CA HIS A 68 13.838 6.314 3.540 1.00 0.00 C ATOM 941 C HIS A 68 14.565 6.907 2.332 1.00 0.00 C ATOM 942 O HIS A 68 15.327 6.213 1.659 1.00 0.00 O ATOM 943 CB HIS A 68 13.481 4.839 3.353 1.00 0.00 C ATOM 944 CG HIS A 68 13.264 4.090 4.646 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.147 3.135 5.117 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.256 4.167 5.562 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.682 2.664 6.265 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.509 3.305 6.538 1.00 0.00 N ATOM 0 H HIS A 68 12.084 7.332 3.012 1.00 0.00 H new ATOM 0 HA HIS A 68 14.522 6.357 4.388 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.577 4.769 2.748 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.278 4.351 2.792 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.397 4.819 5.503 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.149 1.906 6.877 1.00 0.00 H new ATOM 0 HE2 HIS A 68 11.923 3.147 7.358 1.00 0.00 H new ATOM 956 N MET A 69 14.305 8.184 2.092 1.00 0.00 N ATOM 957 CA MET A 69 14.925 8.877 0.976 1.00 0.00 C ATOM 958 C MET A 69 16.374 9.250 1.299 1.00 0.00 C ATOM 959 O MET A 69 17.251 9.143 0.443 1.00 0.00 O ATOM 960 CB MET A 69 14.130 10.145 0.658 1.00 0.00 C ATOM 961 CG MET A 69 13.297 9.966 -0.613 1.00 0.00 C ATOM 962 SD MET A 69 14.261 10.423 -2.044 1.00 0.00 S ATOM 963 CE MET A 69 13.407 9.490 -3.304 1.00 0.00 C ATOM 0 H MET A 69 13.673 8.757 2.652 1.00 0.00 H new ATOM 0 HA MET A 69 14.925 8.211 0.113 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.475 10.387 1.495 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.813 10.985 0.534 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.970 8.930 -0.700 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.398 10.580 -0.558 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.121 8.867 -3.842 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.652 8.857 -2.839 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.926 10.176 -4.001 1.00 0.00 H new ATOM 973 N ASP A 70 16.579 9.680 2.535 1.00 0.00 N ATOM 974 CA ASP A 70 17.906 10.069 2.981 1.00 0.00 C ATOM 975 C ASP A 70 18.456 8.998 3.925 1.00 0.00 C ATOM 976 O ASP A 70 18.766 9.284 5.081 1.00 0.00 O ATOM 977 CB ASP A 70 17.865 11.394 3.743 1.00 0.00 C ATOM 978 CG ASP A 70 19.233 12.005 4.055 1.00 0.00 C ATOM 979 OD1 ASP A 70 20.178 11.693 3.300 1.00 0.00 O ATOM 980 OD2 ASP A 70 19.301 12.769 5.042 1.00 0.00 O ATOM 0 H ASP A 70 15.849 9.768 3.242 1.00 0.00 H new ATOM 0 HA ASP A 70 18.539 10.179 2.100 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.287 12.112 3.161 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.331 11.240 4.680 1.00 0.00 H new ATOM 985 N ASP A 71 18.562 7.787 3.398 1.00 0.00 N ATOM 986 CA ASP A 71 19.069 6.672 4.180 1.00 0.00 C ATOM 987 C ASP A 71 20.145 5.939 3.376 1.00 0.00 C ATOM 988 O ASP A 71 20.158 6.002 2.147 1.00 0.00 O ATOM 989 CB ASP A 71 17.956 5.672 4.500 1.00 0.00 C ATOM 990 CG ASP A 71 17.396 5.763 5.921 1.00 0.00 C ATOM 991 OD1 ASP A 71 18.175 6.161 6.814 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.201 5.432 6.082 1.00 0.00 O ATOM 0 H ASP A 71 18.305 7.553 2.439 1.00 0.00 H new ATOM 0 HA ASP A 71 19.475 7.070 5.110 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.140 5.821 3.793 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.337 4.663 4.339 1.00 0.00 H new ATOM 997 N PRO A 72 21.045 5.243 4.121 1.00 0.00 N ATOM 998 CA PRO A 72 22.123 4.500 3.491 1.00 0.00 C ATOM 999 C PRO A 72 21.600 3.210 2.855 1.00 0.00 C ATOM 1000 O PRO A 72 22.129 2.753 1.843 1.00 0.00 O ATOM 1001 CB PRO A 72 23.130 4.249 4.601 1.00 0.00 C ATOM 1002 CG PRO A 72 22.373 4.451 5.904 1.00 0.00 C ATOM 1003 CD PRO A 72 21.061 5.147 5.578 1.00 0.00 C ATOM 0 HA PRO A 72 22.586 5.046 2.669 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.537 3.240 4.538 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.972 4.937 4.528 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.187 3.493 6.390 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.961 5.051 6.598 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.208 4.577 5.947 1.00 0.00 H new ATOM 0 HD3 PRO A 72 21.010 6.133 6.041 1.00 0.00 H new ATOM 1011 N ASP A 73 20.567 2.659 3.475 1.00 0.00 N ATOM 1012 CA ASP A 73 19.967 1.430 2.983 1.00 0.00 C ATOM 1013 C ASP A 73 19.351 1.685 1.606 1.00 0.00 C ATOM 1014 O ASP A 73 19.443 0.841 0.715 1.00 0.00 O ATOM 1015 CB ASP A 73 18.854 0.948 3.916 1.00 0.00 C ATOM 1016 CG ASP A 73 19.118 1.173 5.406 1.00 0.00 C ATOM 1017 OD1 ASP A 73 20.308 1.127 5.786 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.123 1.385 6.133 1.00 0.00 O ATOM 0 H ASP A 73 20.130 3.041 4.314 1.00 0.00 H new ATOM 0 HA ASP A 73 20.748 0.671 2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.928 1.456 3.646 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.695 -0.117 3.747 1.00 0.00 H new ATOM 1023 N ILE A 74 18.737 2.852 1.474 1.00 0.00 N ATOM 1024 CA ILE A 74 18.107 3.228 0.220 1.00 0.00 C ATOM 1025 C ILE A 74 19.063 2.929 -0.937 1.00 0.00 C ATOM 1026 O ILE A 74 18.628 2.712 -2.067 1.00 0.00 O ATOM 1027 CB ILE A 74 17.640 4.684 0.271 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.374 4.884 -0.564 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.762 5.635 -0.153 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.181 4.165 0.069 1.00 0.00 C ATOM 0 H ILE A 74 18.663 3.549 2.215 1.00 0.00 H new ATOM 0 HA ILE A 74 17.208 2.634 0.052 1.00 0.00 H new ATOM 0 HB ILE A 74 17.386 4.925 1.303 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.157 5.948 -0.652 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.537 4.507 -1.574 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.404 6.663 -0.108 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.612 5.517 0.519 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.070 5.403 -1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.294 4.323 -0.544 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.392 3.098 0.134 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.006 4.561 1.069 1.00 0.00 H new ATOM 1042 N ASP A 75 20.348 2.927 -0.615 1.00 0.00 N ATOM 1043 CA ASP A 75 21.369 2.658 -1.613 1.00 0.00 C ATOM 1044 C ASP A 75 21.676 1.159 -1.631 1.00 0.00 C ATOM 1045 O ASP A 75 21.924 0.586 -2.691 1.00 0.00 O ATOM 1046 CB ASP A 75 22.666 3.402 -1.288 1.00 0.00 C ATOM 1047 CG ASP A 75 22.523 4.918 -1.141 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.944 5.526 -2.067 1.00 0.00 O ATOM 1049 OD2 ASP A 75 22.995 5.434 -0.105 1.00 0.00 O ATOM 0 H ASP A 75 20.706 3.107 0.323 1.00 0.00 H new ATOM 0 HA ASP A 75 20.993 2.994 -2.579 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.076 2.999 -0.362 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.392 3.195 -2.074 1.00 0.00 H new ATOM 1054 N ALA A 76 21.648 0.567 -0.446 1.00 0.00 N ATOM 1055 CA ALA A 76 21.920 -0.854 -0.313 1.00 0.00 C ATOM 1056 C ALA A 76 21.020 -1.633 -1.275 1.00 0.00 C ATOM 1057 O ALA A 76 19.891 -1.226 -1.542 1.00 0.00 O ATOM 1058 CB ALA A 76 21.721 -1.278 1.143 1.00 0.00 C ATOM 0 H ALA A 76 21.441 1.046 0.431 1.00 0.00 H new ATOM 0 HA ALA A 76 22.954 -1.073 -0.578 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.925 -2.344 1.243 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.403 -0.717 1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.693 -1.076 1.444 1.00 0.00 H new ATOM 1064 N PRO A 77 21.569 -2.770 -1.782 1.00 0.00 N ATOM 1065 CA PRO A 77 20.829 -3.609 -2.708 1.00 0.00 C ATOM 1066 C PRO A 77 19.752 -4.414 -1.978 1.00 0.00 C ATOM 1067 O PRO A 77 19.893 -4.716 -0.794 1.00 0.00 O ATOM 1068 CB PRO A 77 21.880 -4.487 -3.370 1.00 0.00 C ATOM 1069 CG PRO A 77 23.098 -4.433 -2.462 1.00 0.00 C ATOM 1070 CD PRO A 77 22.904 -3.283 -1.488 1.00 0.00 C ATOM 0 HA PRO A 77 20.284 -3.032 -3.454 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.521 -5.510 -3.482 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.121 -4.123 -4.369 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.214 -5.374 -1.923 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.005 -4.287 -3.049 1.00 0.00 H new ATOM 0 HD2 PRO A 77 22.979 -3.622 -0.455 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.663 -2.514 -1.627 1.00 0.00 H new ATOM 1078 N ILE A 78 18.700 -4.739 -2.715 1.00 0.00 N ATOM 1079 CA ILE A 78 17.599 -5.503 -2.152 1.00 0.00 C ATOM 1080 C ILE A 78 18.071 -6.929 -1.859 1.00 0.00 C ATOM 1081 O ILE A 78 17.895 -7.429 -0.749 1.00 0.00 O ATOM 1082 CB ILE A 78 16.377 -5.436 -3.070 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.647 -4.101 -2.914 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.448 -6.629 -2.833 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.642 -3.890 -4.048 1.00 0.00 C ATOM 0 H ILE A 78 18.586 -4.487 -3.697 1.00 0.00 H new ATOM 0 HA ILE A 78 17.281 -5.071 -1.203 1.00 0.00 H new ATOM 0 HB ILE A 78 16.721 -5.496 -4.103 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.129 -4.075 -1.955 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.370 -3.286 -2.908 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.587 -6.558 -3.498 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.986 -7.555 -3.035 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.108 -6.625 -1.797 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.137 -2.934 -3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.166 -3.892 -5.004 1.00 0.00 H new ATOM 0 HD13 ILE A 78 13.906 -4.694 -4.036 1.00 0.00 H new