USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 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 109:sc= 1.02 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -8.92! C(o=-7.9!,f=-12!) USER MOD Single : A 29 ASN : amide:sc= -1.67 K(o=-1.7,f=-14!) USER MOD Single : A 35 GLN : amide:sc= -0.205 X(o=-0.21,f=-0.53) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 162:sc= -5.29! (180deg=-6.63!) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 46 CYS SG : rot 130:sc= -6.29! USER MOD Single : A 47 GLN : amide:sc= -0.0351 K(o=-0.035,f=-1.7!) USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0.408 (180deg=0.395) USER MOD Single : A 52 ASN : amide:sc= -7.28! C(o=-7.3!,f=-7.4!) USER MOD Single : A 53 THR OG1 : rot -32:sc= 0.998 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.23! C(o=-2.2!,f=-2!) USER MOD Single : A 62 MET CE :methyl -142:sc= -7.79! (180deg=-9.7!) USER MOD Single : A 63 ASN : amide:sc= -0.321 K(o=-0.32,f=-1.7!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -7.57! C(o=-7.6!,f=-9.5!) USER MOD Single : A 69 MET CE :methyl -124:sc= -0.162 (180deg=-1.86) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.416 -6.139 -4.296 1.00 0.00 N ATOM 351 CA ALA A 28 8.229 -4.805 -4.840 1.00 0.00 C ATOM 352 C ALA A 28 7.248 -4.871 -6.012 1.00 0.00 C ATOM 353 O ALA A 28 7.654 -5.066 -7.157 1.00 0.00 O ATOM 354 CB ALA A 28 9.585 -4.224 -5.246 1.00 0.00 C ATOM 0 HA ALA A 28 7.802 -4.140 -4.089 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.445 -3.223 -5.654 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.235 -4.172 -4.372 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.043 -4.863 -6.001 1.00 0.00 H new ATOM 360 N ASN A 29 5.974 -4.703 -5.687 1.00 0.00 N ATOM 361 CA ASN A 29 4.932 -4.741 -6.699 1.00 0.00 C ATOM 362 C ASN A 29 5.406 -3.985 -7.942 1.00 0.00 C ATOM 363 O ASN A 29 5.974 -2.900 -7.833 1.00 0.00 O ATOM 364 CB ASN A 29 3.652 -4.070 -6.197 1.00 0.00 C ATOM 365 CG ASN A 29 2.466 -4.404 -7.103 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.316 -3.877 -8.192 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.634 -5.308 -6.593 1.00 0.00 N ATOM 0 H ASN A 29 5.640 -4.540 -4.737 1.00 0.00 H new ATOM 0 HA ASN A 29 4.725 -5.786 -6.930 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.440 -4.398 -5.179 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.794 -2.990 -6.161 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.811 -5.599 -7.121 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.819 -5.710 -5.674 1.00 0.00 H new ATOM 374 N GLU A 30 5.156 -4.589 -9.094 1.00 0.00 N ATOM 375 CA GLU A 30 5.550 -3.987 -10.356 1.00 0.00 C ATOM 376 C GLU A 30 4.687 -2.758 -10.650 1.00 0.00 C ATOM 377 O GLU A 30 5.125 -1.837 -11.337 1.00 0.00 O ATOM 378 CB GLU A 30 5.466 -5.002 -11.498 1.00 0.00 C ATOM 379 CG GLU A 30 6.766 -5.799 -11.619 1.00 0.00 C ATOM 380 CD GLU A 30 7.098 -6.088 -13.084 1.00 0.00 C ATOM 381 OE1 GLU A 30 6.143 -6.381 -13.835 1.00 0.00 O ATOM 382 OE2 GLU A 30 8.300 -6.008 -13.421 1.00 0.00 O ATOM 0 H GLU A 30 4.685 -5.490 -9.180 1.00 0.00 H new ATOM 0 HA GLU A 30 6.589 -3.667 -10.275 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.633 -5.683 -11.324 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.264 -4.484 -12.436 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.583 -5.241 -11.161 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.674 -6.737 -11.071 1.00 0.00 H new ATOM 389 N GLU A 31 3.475 -2.785 -10.116 1.00 0.00 N ATOM 390 CA GLU A 31 2.546 -1.684 -10.312 1.00 0.00 C ATOM 391 C GLU A 31 2.927 -0.502 -9.419 1.00 0.00 C ATOM 392 O GLU A 31 3.056 0.625 -9.896 1.00 0.00 O ATOM 393 CB GLU A 31 1.106 -2.129 -10.049 1.00 0.00 C ATOM 394 CG GLU A 31 0.201 -1.785 -11.233 1.00 0.00 C ATOM 395 CD GLU A 31 -0.980 -0.918 -10.788 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.963 -1.510 -10.293 1.00 0.00 O ATOM 397 OE2 GLU A 31 -0.871 0.316 -10.953 1.00 0.00 O ATOM 0 H GLU A 31 3.114 -3.551 -9.548 1.00 0.00 H new ATOM 0 HA GLU A 31 2.608 -1.362 -11.352 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.081 -3.204 -9.868 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.731 -1.645 -9.147 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.777 -1.258 -11.994 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.169 -2.702 -11.691 1.00 0.00 H new ATOM 404 N ILE A 32 3.097 -0.799 -8.139 1.00 0.00 N ATOM 405 CA ILE A 32 3.461 0.225 -7.175 1.00 0.00 C ATOM 406 C ILE A 32 4.816 0.822 -7.558 1.00 0.00 C ATOM 407 O ILE A 32 5.026 2.027 -7.432 1.00 0.00 O ATOM 408 CB ILE A 32 3.417 -0.338 -5.753 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.078 -1.025 -5.477 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.725 0.751 -4.723 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.968 -1.441 -4.008 1.00 0.00 C ATOM 0 H ILE A 32 2.989 -1.735 -7.747 1.00 0.00 H new ATOM 0 HA ILE A 32 2.737 1.040 -7.193 1.00 0.00 H new ATOM 0 HB ILE A 32 4.194 -1.097 -5.662 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.260 -0.350 -5.730 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.977 -1.902 -6.116 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.687 0.325 -3.721 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.720 1.156 -4.908 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.987 1.549 -4.806 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.007 -1.927 -3.838 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.773 -2.134 -3.765 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.045 -0.558 -3.373 1.00 0.00 H new ATOM 423 N VAL A 33 5.702 -0.050 -8.019 1.00 0.00 N ATOM 424 CA VAL A 33 7.031 0.376 -8.422 1.00 0.00 C ATOM 425 C VAL A 33 6.935 1.164 -9.730 1.00 0.00 C ATOM 426 O VAL A 33 7.572 2.206 -9.879 1.00 0.00 O ATOM 427 CB VAL A 33 7.961 -0.835 -8.521 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.297 -0.450 -9.159 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.174 -1.476 -7.148 1.00 0.00 C ATOM 0 H VAL A 33 5.525 -1.049 -8.122 1.00 0.00 H new ATOM 0 HA VAL A 33 7.462 1.040 -7.673 1.00 0.00 H new ATOM 0 HB VAL A 33 7.483 -1.573 -9.165 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.939 -1.329 -9.217 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.122 -0.061 -10.162 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.783 0.315 -8.553 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.839 -2.334 -7.246 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.620 -0.747 -6.471 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.215 -1.804 -6.747 1.00 0.00 H new ATOM 439 N ALA A 34 6.135 0.637 -10.644 1.00 0.00 N ATOM 440 CA ALA A 34 5.948 1.278 -11.934 1.00 0.00 C ATOM 441 C ALA A 34 5.359 2.675 -11.724 1.00 0.00 C ATOM 442 O ALA A 34 5.644 3.594 -12.491 1.00 0.00 O ATOM 443 CB ALA A 34 5.061 0.398 -12.818 1.00 0.00 C ATOM 0 H ALA A 34 5.608 -0.227 -10.517 1.00 0.00 H new ATOM 0 HA ALA A 34 6.903 1.396 -12.446 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.921 0.879 -13.786 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.537 -0.572 -12.960 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.092 0.259 -12.338 1.00 0.00 H new ATOM 449 N GLN A 35 4.550 2.790 -10.682 1.00 0.00 N ATOM 450 CA GLN A 35 3.919 4.059 -10.362 1.00 0.00 C ATOM 451 C GLN A 35 4.940 5.020 -9.750 1.00 0.00 C ATOM 452 O GLN A 35 4.988 6.194 -10.114 1.00 0.00 O ATOM 453 CB GLN A 35 2.726 3.857 -9.424 1.00 0.00 C ATOM 454 CG GLN A 35 1.540 3.242 -10.170 1.00 0.00 C ATOM 455 CD GLN A 35 0.224 3.891 -9.737 1.00 0.00 C ATOM 456 OE1 GLN A 35 0.099 5.101 -9.646 1.00 0.00 O ATOM 457 NE2 GLN A 35 -0.747 3.021 -9.474 1.00 0.00 N ATOM 0 H GLN A 35 4.317 2.026 -10.048 1.00 0.00 H new ATOM 0 HA GLN A 35 3.543 4.499 -11.286 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.015 3.209 -8.596 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.432 4.814 -8.992 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.676 3.369 -11.244 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.501 2.170 -9.978 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.575 2.020 -9.571 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.664 3.355 -9.176 1.00 0.00 H new ATOM 466 N LEU A 36 5.732 4.486 -8.832 1.00 0.00 N ATOM 467 CA LEU A 36 6.749 5.282 -8.167 1.00 0.00 C ATOM 468 C LEU A 36 7.852 5.632 -9.168 1.00 0.00 C ATOM 469 O LEU A 36 8.238 6.793 -9.292 1.00 0.00 O ATOM 470 CB LEU A 36 7.259 4.563 -6.916 1.00 0.00 C ATOM 471 CG LEU A 36 6.242 4.378 -5.788 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.592 3.160 -4.930 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.115 5.652 -4.950 1.00 0.00 C ATOM 0 H LEU A 36 5.690 3.512 -8.533 1.00 0.00 H new ATOM 0 HA LEU A 36 6.327 6.223 -7.816 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.628 3.581 -7.211 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.111 5.119 -6.523 1.00 0.00 H new ATOM 0 HG LEU A 36 5.266 4.188 -6.235 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.854 3.050 -4.135 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.591 2.265 -5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.580 3.296 -4.491 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.386 5.494 -4.155 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.082 5.897 -4.511 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.786 6.474 -5.585 1.00 0.00 H new ATOM 485 N VAL A 37 8.329 4.605 -9.857 1.00 0.00 N ATOM 486 CA VAL A 37 9.380 4.789 -10.843 1.00 0.00 C ATOM 487 C VAL A 37 8.944 5.851 -11.855 1.00 0.00 C ATOM 488 O VAL A 37 9.777 6.432 -12.548 1.00 0.00 O ATOM 489 CB VAL A 37 9.727 3.449 -11.494 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.737 3.636 -12.628 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.246 2.453 -10.456 1.00 0.00 C ATOM 0 H VAL A 37 8.007 3.643 -9.752 1.00 0.00 H new ATOM 0 HA VAL A 37 10.292 5.149 -10.367 1.00 0.00 H new ATOM 0 HB VAL A 37 8.813 3.039 -11.924 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.967 2.668 -13.074 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.314 4.294 -13.387 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.651 4.079 -12.232 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.485 1.509 -10.945 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.143 2.854 -9.983 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.481 2.285 -9.698 1.00 0.00 H new ATOM 501 N SER A 38 7.638 6.071 -11.908 1.00 0.00 N ATOM 502 CA SER A 38 7.081 7.052 -12.824 1.00 0.00 C ATOM 503 C SER A 38 6.982 8.414 -12.134 1.00 0.00 C ATOM 504 O SER A 38 7.257 9.445 -12.746 1.00 0.00 O ATOM 505 CB SER A 38 5.707 6.613 -13.332 1.00 0.00 C ATOM 506 OG SER A 38 5.735 6.265 -14.714 1.00 0.00 O ATOM 0 H SER A 38 6.950 5.587 -11.332 1.00 0.00 H new ATOM 0 HA SER A 38 7.746 7.135 -13.683 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.361 5.759 -12.750 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.988 7.417 -13.175 1.00 0.00 H new ATOM 0 HG SER A 38 4.839 5.989 -15.000 1.00 0.00 H new ATOM 512 N MET A 39 6.589 8.374 -10.869 1.00 0.00 N ATOM 513 CA MET A 39 6.450 9.592 -10.090 1.00 0.00 C ATOM 514 C MET A 39 7.744 10.408 -10.112 1.00 0.00 C ATOM 515 O MET A 39 7.716 11.629 -9.965 1.00 0.00 O ATOM 516 CB MET A 39 6.094 9.237 -8.645 1.00 0.00 C ATOM 517 CG MET A 39 4.602 8.926 -8.508 1.00 0.00 C ATOM 518 SD MET A 39 4.120 8.996 -6.791 1.00 0.00 S ATOM 519 CE MET A 39 3.729 7.277 -6.509 1.00 0.00 C ATOM 0 H MET A 39 6.363 7.517 -10.365 1.00 0.00 H new ATOM 0 HA MET A 39 5.656 10.194 -10.531 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.680 8.376 -8.324 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.358 10.065 -7.988 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.018 9.641 -9.088 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.389 7.937 -8.914 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.720 7.077 -5.438 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.748 7.053 -6.928 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.480 6.650 -6.989 1.00 0.00 H new ATOM 529 N GLY A 40 8.849 9.700 -10.296 1.00 0.00 N ATOM 530 CA GLY A 40 10.151 10.343 -10.338 1.00 0.00 C ATOM 531 C GLY A 40 11.050 9.835 -9.209 1.00 0.00 C ATOM 532 O GLY A 40 11.814 10.604 -8.626 1.00 0.00 O ATOM 0 H GLY A 40 8.869 8.687 -10.418 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.625 10.150 -11.300 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.030 11.423 -10.253 1.00 0.00 H new ATOM 536 N PHE A 41 10.930 8.545 -8.934 1.00 0.00 N ATOM 537 CA PHE A 41 11.722 7.926 -7.885 1.00 0.00 C ATOM 538 C PHE A 41 12.707 6.911 -8.468 1.00 0.00 C ATOM 539 O PHE A 41 12.827 6.786 -9.685 1.00 0.00 O ATOM 540 CB PHE A 41 10.746 7.199 -6.957 1.00 0.00 C ATOM 541 CG PHE A 41 10.051 8.112 -5.946 1.00 0.00 C ATOM 542 CD1 PHE A 41 10.616 8.332 -4.728 1.00 0.00 C ATOM 543 CD2 PHE A 41 8.868 8.703 -6.263 1.00 0.00 C ATOM 544 CE1 PHE A 41 9.971 9.180 -3.789 1.00 0.00 C ATOM 545 CE2 PHE A 41 8.223 9.550 -5.324 1.00 0.00 C ATOM 546 CZ PHE A 41 8.788 9.771 -4.107 1.00 0.00 C ATOM 0 H PHE A 41 10.296 7.911 -9.420 1.00 0.00 H new ATOM 0 HA PHE A 41 12.297 8.686 -7.355 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.988 6.701 -7.562 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.285 6.421 -6.417 1.00 0.00 H new ATOM 0 HD1 PHE A 41 11.555 7.862 -4.475 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.419 8.528 -7.230 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.420 9.356 -2.822 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.283 10.019 -5.576 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.297 10.416 -3.393 1.00 0.00 H new ATOM 556 N SER A 42 13.386 6.210 -7.571 1.00 0.00 N ATOM 557 CA SER A 42 14.356 5.210 -7.981 1.00 0.00 C ATOM 558 C SER A 42 13.763 3.809 -7.818 1.00 0.00 C ATOM 559 O SER A 42 13.428 3.398 -6.708 1.00 0.00 O ATOM 560 CB SER A 42 15.651 5.335 -7.176 1.00 0.00 C ATOM 561 OG SER A 42 15.853 6.661 -6.694 1.00 0.00 O ATOM 0 H SER A 42 13.283 6.315 -6.562 1.00 0.00 H new ATOM 0 HA SER A 42 14.596 5.377 -9.031 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.623 4.643 -6.334 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.496 5.043 -7.800 1.00 0.00 H new ATOM 0 HG SER A 42 15.713 6.681 -5.724 1.00 0.00 H new ATOM 567 N GLN A 43 13.652 3.113 -8.940 1.00 0.00 N ATOM 568 CA GLN A 43 13.106 1.767 -8.936 1.00 0.00 C ATOM 569 C GLN A 43 13.576 1.008 -7.693 1.00 0.00 C ATOM 570 O GLN A 43 12.761 0.582 -6.876 1.00 0.00 O ATOM 571 CB GLN A 43 13.486 1.017 -10.213 1.00 0.00 C ATOM 572 CG GLN A 43 12.870 -0.384 -10.231 1.00 0.00 C ATOM 573 CD GLN A 43 13.454 -1.226 -11.367 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.634 -1.168 -11.674 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.566 -2.009 -11.972 1.00 0.00 N ATOM 0 H GLN A 43 13.931 3.457 -9.859 1.00 0.00 H new ATOM 0 HA GLN A 43 12.019 1.837 -8.906 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.146 1.579 -11.083 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.571 0.942 -10.286 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.053 -0.878 -9.277 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.789 -0.308 -10.349 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.593 -2.009 -11.665 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.857 -2.610 -12.743 1.00 0.00 H new ATOM 584 N LEU A 44 14.889 0.861 -7.590 1.00 0.00 N ATOM 585 CA LEU A 44 15.477 0.161 -6.461 1.00 0.00 C ATOM 586 C LEU A 44 14.725 0.539 -5.183 1.00 0.00 C ATOM 587 O LEU A 44 14.284 -0.334 -4.437 1.00 0.00 O ATOM 588 CB LEU A 44 16.982 0.427 -6.390 1.00 0.00 C ATOM 589 CG LEU A 44 17.641 0.193 -5.030 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.799 -1.303 -4.747 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.974 0.938 -4.930 1.00 0.00 C ATOM 0 H LEU A 44 15.562 1.215 -8.270 1.00 0.00 H new ATOM 0 HA LEU A 44 15.373 -0.917 -6.586 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.478 -0.206 -7.125 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.163 1.460 -6.686 1.00 0.00 H new ATOM 0 HG LEU A 44 16.986 0.600 -4.260 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.270 -1.441 -3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.818 -1.779 -4.746 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.421 -1.756 -5.519 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.421 0.754 -3.953 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.648 0.584 -5.710 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.804 2.007 -5.056 1.00 0.00 H new ATOM 603 N HIS A 45 14.602 1.841 -4.971 1.00 0.00 N ATOM 604 CA HIS A 45 13.910 2.345 -3.796 1.00 0.00 C ATOM 605 C HIS A 45 12.416 2.040 -3.910 1.00 0.00 C ATOM 606 O HIS A 45 11.813 1.514 -2.975 1.00 0.00 O ATOM 607 CB HIS A 45 14.197 3.834 -3.594 1.00 0.00 C ATOM 608 CG HIS A 45 15.641 4.217 -3.815 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.030 5.489 -4.196 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.785 3.482 -3.705 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.350 5.508 -4.307 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.816 4.263 -4.003 1.00 0.00 N ATOM 0 H HIS A 45 14.969 2.562 -5.592 1.00 0.00 H new ATOM 0 HA HIS A 45 14.282 1.838 -2.905 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.571 4.410 -4.275 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.908 4.115 -2.581 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.842 2.441 -3.423 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.951 6.360 -4.589 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.796 3.979 -4.004 1.00 0.00 H new ATOM 620 N CYS A 46 11.860 2.382 -5.063 1.00 0.00 N ATOM 621 CA CYS A 46 10.447 2.151 -5.311 1.00 0.00 C ATOM 622 C CYS A 46 10.113 0.720 -4.887 1.00 0.00 C ATOM 623 O CYS A 46 8.994 0.441 -4.458 1.00 0.00 O ATOM 624 CB CYS A 46 10.079 2.414 -6.773 1.00 0.00 C ATOM 625 SG CYS A 46 10.410 4.164 -7.196 1.00 0.00 S ATOM 0 H CYS A 46 12.363 2.818 -5.836 1.00 0.00 H new ATOM 0 HA CYS A 46 9.853 2.851 -4.724 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.655 1.758 -7.425 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.027 2.184 -6.939 1.00 0.00 H new ATOM 0 HG CYS A 46 11.110 4.221 -8.290 1.00 0.00 H new ATOM 631 N GLN A 47 11.103 -0.150 -5.022 1.00 0.00 N ATOM 632 CA GLN A 47 10.928 -1.546 -4.658 1.00 0.00 C ATOM 633 C GLN A 47 10.946 -1.704 -3.137 1.00 0.00 C ATOM 634 O GLN A 47 9.976 -2.176 -2.546 1.00 0.00 O ATOM 635 CB GLN A 47 11.998 -2.422 -5.314 1.00 0.00 C ATOM 636 CG GLN A 47 11.834 -2.441 -6.835 1.00 0.00 C ATOM 637 CD GLN A 47 12.521 -3.665 -7.444 1.00 0.00 C ATOM 638 OE1 GLN A 47 11.918 -4.701 -7.667 1.00 0.00 O ATOM 639 NE2 GLN A 47 13.814 -3.487 -7.701 1.00 0.00 N ATOM 0 H GLN A 47 12.029 0.085 -5.379 1.00 0.00 H new ATOM 0 HA GLN A 47 9.958 -1.879 -5.026 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.988 -2.047 -5.056 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.930 -3.438 -4.925 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.774 -2.449 -7.090 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.257 -1.532 -7.262 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.258 -2.593 -7.490 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.362 -4.244 -8.109 1.00 0.00 H new ATOM 648 N LYS A 48 12.061 -1.300 -2.545 1.00 0.00 N ATOM 649 CA LYS A 48 12.218 -1.391 -1.104 1.00 0.00 C ATOM 650 C LYS A 48 10.991 -0.783 -0.421 1.00 0.00 C ATOM 651 O LYS A 48 10.340 -1.437 0.392 1.00 0.00 O ATOM 652 CB LYS A 48 13.541 -0.758 -0.668 1.00 0.00 C ATOM 653 CG LYS A 48 14.728 -1.638 -1.068 1.00 0.00 C ATOM 654 CD LYS A 48 16.055 -0.958 -0.725 1.00 0.00 C ATOM 655 CE LYS A 48 17.196 -1.976 -0.678 1.00 0.00 C ATOM 656 NZ LYS A 48 18.015 -1.780 0.540 1.00 0.00 N ATOM 0 H LYS A 48 12.864 -0.909 -3.038 1.00 0.00 H new ATOM 0 HA LYS A 48 12.272 -2.434 -0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.644 0.227 -1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.540 -0.612 0.412 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.663 -2.597 -0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.687 -1.846 -2.137 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.277 -0.191 -1.467 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.972 -0.455 0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.790 -2.987 -0.692 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.821 -1.872 -1.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.733 -2.530 0.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.486 -0.854 0.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.403 -1.818 1.380 1.00 0.00 H new ATOM 670 N ALA A 49 10.713 0.463 -0.778 1.00 0.00 N ATOM 671 CA ALA A 49 9.576 1.167 -0.210 1.00 0.00 C ATOM 672 C ALA A 49 8.365 0.233 -0.183 1.00 0.00 C ATOM 673 O ALA A 49 7.934 -0.200 0.885 1.00 0.00 O ATOM 674 CB ALA A 49 9.311 2.441 -1.014 1.00 0.00 C ATOM 0 H ALA A 49 11.255 1.002 -1.453 1.00 0.00 H new ATOM 0 HA ALA A 49 9.784 1.467 0.817 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.458 2.969 -0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.191 3.084 -0.978 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.095 2.179 -2.050 1.00 0.00 H new ATOM 680 N ALA A 50 7.849 -0.051 -1.370 1.00 0.00 N ATOM 681 CA ALA A 50 6.696 -0.926 -1.496 1.00 0.00 C ATOM 682 C ALA A 50 6.887 -2.146 -0.594 1.00 0.00 C ATOM 683 O ALA A 50 6.091 -2.382 0.314 1.00 0.00 O ATOM 684 CB ALA A 50 6.505 -1.311 -2.965 1.00 0.00 C ATOM 0 H ALA A 50 8.209 0.310 -2.254 1.00 0.00 H new ATOM 0 HA ALA A 50 5.789 -0.415 -1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.640 -1.967 -3.060 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.344 -0.411 -3.559 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.394 -1.829 -3.324 1.00 0.00 H new ATOM 690 N ILE A 51 7.946 -2.891 -0.875 1.00 0.00 N ATOM 691 CA ILE A 51 8.251 -4.082 -0.100 1.00 0.00 C ATOM 692 C ILE A 51 8.128 -3.760 1.391 1.00 0.00 C ATOM 693 O ILE A 51 7.388 -4.425 2.114 1.00 0.00 O ATOM 694 CB ILE A 51 9.617 -4.644 -0.497 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.603 -5.152 -1.940 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.072 -5.724 0.487 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.959 -5.746 -2.325 1.00 0.00 C ATOM 0 H ILE A 51 8.604 -2.693 -1.629 1.00 0.00 H new ATOM 0 HA ILE A 51 7.532 -4.872 -0.316 1.00 0.00 H new ATOM 0 HB ILE A 51 10.346 -3.836 -0.448 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.825 -5.907 -2.056 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.356 -4.333 -2.615 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.046 -6.107 0.182 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.147 -5.297 1.487 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.348 -6.538 0.494 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.922 -6.100 -3.355 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.731 -4.982 -2.231 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.192 -6.580 -1.663 1.00 0.00 H new ATOM 709 N ASN A 52 8.864 -2.740 1.806 1.00 0.00 N ATOM 710 CA ASN A 52 8.847 -2.322 3.198 1.00 0.00 C ATOM 711 C ASN A 52 7.397 -2.198 3.671 1.00 0.00 C ATOM 712 O ASN A 52 7.096 -2.460 4.834 1.00 0.00 O ATOM 713 CB ASN A 52 9.518 -0.958 3.371 1.00 0.00 C ATOM 714 CG ASN A 52 10.973 -1.116 3.817 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.282 -1.217 4.993 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.848 -1.131 2.815 1.00 0.00 N ATOM 0 H ASN A 52 9.476 -2.190 1.203 1.00 0.00 H new ATOM 0 HA ASN A 52 9.388 -3.067 3.781 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.480 -0.408 2.431 1.00 0.00 H new ATOM 0 HB3 ASN A 52 8.970 -0.370 4.107 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.844 -1.232 3.009 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.523 -1.042 1.852 1.00 0.00 H new ATOM 723 N THR A 53 6.538 -1.800 2.744 1.00 0.00 N ATOM 724 CA THR A 53 5.127 -1.639 3.052 1.00 0.00 C ATOM 725 C THR A 53 4.308 -2.753 2.397 1.00 0.00 C ATOM 726 O THR A 53 3.131 -2.565 2.091 1.00 0.00 O ATOM 727 CB THR A 53 4.705 -0.235 2.612 1.00 0.00 C ATOM 728 OG1 THR A 53 4.638 -0.322 1.192 1.00 0.00 O ATOM 729 CG2 THR A 53 5.790 0.811 2.872 1.00 0.00 C ATOM 0 H THR A 53 6.792 -1.584 1.780 1.00 0.00 H new ATOM 0 HA THR A 53 4.942 -1.729 4.122 1.00 0.00 H new ATOM 0 HB THR A 53 3.793 0.051 3.136 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.307 -0.962 0.872 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.439 1.789 2.542 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.013 0.847 3.938 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.692 0.544 2.321 1.00 0.00 H new ATOM 737 N SER A 54 4.962 -3.888 2.201 1.00 0.00 N ATOM 738 CA SER A 54 4.309 -5.032 1.589 1.00 0.00 C ATOM 739 C SER A 54 3.481 -4.579 0.385 1.00 0.00 C ATOM 740 O SER A 54 2.482 -5.209 0.042 1.00 0.00 O ATOM 741 CB SER A 54 3.423 -5.766 2.597 1.00 0.00 C ATOM 742 OG SER A 54 3.837 -7.116 2.789 1.00 0.00 O ATOM 0 H SER A 54 5.938 -4.040 2.455 1.00 0.00 H new ATOM 0 HA SER A 54 5.079 -5.726 1.252 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.448 -5.240 3.551 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.390 -5.750 2.251 1.00 0.00 H new ATOM 0 HG SER A 54 3.247 -7.549 3.441 1.00 0.00 H new ATOM 748 N ASN A 55 3.927 -3.490 -0.224 1.00 0.00 N ATOM 749 CA ASN A 55 3.240 -2.945 -1.382 1.00 0.00 C ATOM 750 C ASN A 55 1.762 -2.738 -1.042 1.00 0.00 C ATOM 751 O ASN A 55 0.894 -2.925 -1.893 1.00 0.00 O ATOM 752 CB ASN A 55 3.321 -3.904 -2.572 1.00 0.00 C ATOM 753 CG ASN A 55 4.273 -5.065 -2.277 1.00 0.00 C ATOM 754 OD1 ASN A 55 3.870 -6.201 -2.090 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.557 -4.717 -2.246 1.00 0.00 N ATOM 0 H ASN A 55 4.756 -2.970 0.063 1.00 0.00 H new ATOM 0 HA ASN A 55 3.719 -2.002 -1.645 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.328 -4.292 -2.799 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.662 -3.365 -3.456 1.00 0.00 H new ATOM 0 HD21 ASN A 55 6.271 -5.420 -2.057 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.827 -3.747 -2.411 1.00 0.00 H new ATOM 762 N ALA A 56 1.523 -2.355 0.203 1.00 0.00 N ATOM 763 CA ALA A 56 0.166 -2.120 0.666 1.00 0.00 C ATOM 764 C ALA A 56 -0.531 -1.144 -0.284 1.00 0.00 C ATOM 765 O ALA A 56 -1.690 -1.343 -0.644 1.00 0.00 O ATOM 766 CB ALA A 56 0.199 -1.608 2.107 1.00 0.00 C ATOM 0 H ALA A 56 2.246 -2.201 0.906 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.406 -3.048 0.663 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.819 -1.432 2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.677 -2.351 2.746 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.763 -0.676 2.149 1.00 0.00 H new ATOM 772 N GLY A 57 0.206 -0.109 -0.662 1.00 0.00 N ATOM 773 CA GLY A 57 -0.327 0.899 -1.563 1.00 0.00 C ATOM 774 C GLY A 57 0.778 1.840 -2.047 1.00 0.00 C ATOM 775 O GLY A 57 1.799 2.000 -1.380 1.00 0.00 O ATOM 0 H GLY A 57 1.167 0.053 -0.361 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.798 0.415 -2.418 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.102 1.473 -1.055 1.00 0.00 H new ATOM 779 N VAL A 58 0.536 2.439 -3.204 1.00 0.00 N ATOM 780 CA VAL A 58 1.498 3.360 -3.785 1.00 0.00 C ATOM 781 C VAL A 58 1.860 4.430 -2.753 1.00 0.00 C ATOM 782 O VAL A 58 3.023 4.814 -2.634 1.00 0.00 O ATOM 783 CB VAL A 58 0.942 3.947 -5.084 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.768 5.152 -5.539 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.875 2.882 -6.181 1.00 0.00 C ATOM 0 H VAL A 58 -0.312 2.304 -3.754 1.00 0.00 H new ATOM 0 HA VAL A 58 2.417 2.837 -4.048 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.073 4.292 -4.889 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.352 5.550 -6.464 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.742 5.923 -4.768 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.799 4.843 -5.709 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.476 3.325 -7.094 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.875 2.494 -6.373 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.225 2.068 -5.859 1.00 0.00 H new ATOM 795 N GLU A 59 0.843 4.882 -2.034 1.00 0.00 N ATOM 796 CA GLU A 59 1.040 5.900 -1.016 1.00 0.00 C ATOM 797 C GLU A 59 1.959 5.375 0.089 1.00 0.00 C ATOM 798 O GLU A 59 2.851 6.085 0.550 1.00 0.00 O ATOM 799 CB GLU A 59 -0.299 6.366 -0.441 1.00 0.00 C ATOM 800 CG GLU A 59 -0.678 5.551 0.797 1.00 0.00 C ATOM 801 CD GLU A 59 -2.069 5.937 1.303 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.182 7.055 1.852 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.987 5.107 1.131 1.00 0.00 O ATOM 0 H GLU A 59 -0.120 4.562 -2.136 1.00 0.00 H new ATOM 0 HA GLU A 59 1.519 6.763 -1.480 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.239 7.423 -0.181 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.078 6.268 -1.198 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.656 4.488 0.557 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.058 5.715 1.584 1.00 0.00 H new ATOM 810 N GLU A 60 1.708 4.135 0.483 1.00 0.00 N ATOM 811 CA GLU A 60 2.502 3.506 1.526 1.00 0.00 C ATOM 812 C GLU A 60 3.964 3.401 1.089 1.00 0.00 C ATOM 813 O GLU A 60 4.865 3.814 1.819 1.00 0.00 O ATOM 814 CB GLU A 60 1.938 2.131 1.890 1.00 0.00 C ATOM 815 CG GLU A 60 1.073 2.209 3.149 1.00 0.00 C ATOM 816 CD GLU A 60 1.506 1.161 4.177 1.00 0.00 C ATOM 817 OE1 GLU A 60 1.664 -0.008 3.764 1.00 0.00 O ATOM 818 OE2 GLU A 60 1.669 1.553 5.353 1.00 0.00 O ATOM 0 H GLU A 60 0.967 3.549 0.099 1.00 0.00 H new ATOM 0 HA GLU A 60 2.454 4.130 2.419 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.345 1.746 1.060 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.756 1.429 2.050 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.149 3.205 3.586 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.027 2.055 2.886 1.00 0.00 H new ATOM 825 N ALA A 61 4.156 2.846 -0.098 1.00 0.00 N ATOM 826 CA ALA A 61 5.494 2.682 -0.641 1.00 0.00 C ATOM 827 C ALA A 61 6.225 4.026 -0.600 1.00 0.00 C ATOM 828 O ALA A 61 7.284 4.142 0.015 1.00 0.00 O ATOM 829 CB ALA A 61 5.404 2.110 -2.057 1.00 0.00 C ATOM 0 H ALA A 61 3.407 2.504 -0.700 1.00 0.00 H new ATOM 0 HA ALA A 61 6.068 1.976 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.408 1.987 -2.464 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.903 1.142 -2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.837 2.793 -2.690 1.00 0.00 H new ATOM 835 N MET A 62 5.630 5.007 -1.262 1.00 0.00 N ATOM 836 CA MET A 62 6.211 6.338 -1.309 1.00 0.00 C ATOM 837 C MET A 62 6.487 6.866 0.100 1.00 0.00 C ATOM 838 O MET A 62 7.606 7.278 0.404 1.00 0.00 O ATOM 839 CB MET A 62 5.254 7.288 -2.031 1.00 0.00 C ATOM 840 CG MET A 62 6.023 8.286 -2.899 1.00 0.00 C ATOM 841 SD MET A 62 4.958 9.642 -3.360 1.00 0.00 S ATOM 842 CE MET A 62 5.340 10.795 -2.051 1.00 0.00 C ATOM 0 H MET A 62 4.751 4.907 -1.770 1.00 0.00 H new ATOM 0 HA MET A 62 7.157 6.282 -1.848 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.567 6.714 -2.653 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.650 7.826 -1.300 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.889 8.662 -2.355 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.400 7.789 -3.793 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.432 11.317 -1.749 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.748 10.254 -1.197 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.073 11.519 -2.406 1.00 0.00 H new ATOM 852 N ASN A 63 5.449 6.835 0.923 1.00 0.00 N ATOM 853 CA ASN A 63 5.566 7.305 2.293 1.00 0.00 C ATOM 854 C ASN A 63 6.872 6.784 2.897 1.00 0.00 C ATOM 855 O ASN A 63 7.605 7.533 3.541 1.00 0.00 O ATOM 856 CB ASN A 63 4.409 6.792 3.152 1.00 0.00 C ATOM 857 CG ASN A 63 3.608 7.953 3.744 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.080 9.072 3.860 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.372 7.626 4.110 1.00 0.00 N ATOM 0 H ASN A 63 4.523 6.492 0.667 1.00 0.00 H new ATOM 0 HA ASN A 63 5.548 8.395 2.278 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.754 6.164 2.548 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.798 6.167 3.956 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.757 8.331 4.515 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.039 6.670 3.985 1.00 0.00 H new ATOM 866 N TRP A 64 7.123 5.504 2.667 1.00 0.00 N ATOM 867 CA TRP A 64 8.327 4.873 3.181 1.00 0.00 C ATOM 868 C TRP A 64 9.533 5.582 2.560 1.00 0.00 C ATOM 869 O TRP A 64 10.501 5.890 3.254 1.00 0.00 O ATOM 870 CB TRP A 64 8.315 3.367 2.912 1.00 0.00 C ATOM 871 CG TRP A 64 9.528 2.625 3.476 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.616 1.940 4.624 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.832 2.519 2.866 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.875 1.403 4.798 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.638 1.767 3.695 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.313 3.043 1.653 1.00 0.00 C ATOM 877 CZ2 TRP A 64 12.974 1.470 3.401 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.651 2.737 1.374 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.476 1.981 2.198 1.00 0.00 C ATOM 0 H TRP A 64 6.513 4.886 2.131 1.00 0.00 H new ATOM 0 HA TRP A 64 8.383 4.974 4.265 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.409 2.939 3.340 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.268 3.201 1.836 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.803 1.823 5.325 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.188 0.842 5.590 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.700 3.634 0.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.585 0.878 4.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.071 3.115 0.454 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.499 1.789 1.912 1.00 0.00 H new ATOM 890 N LEU A 65 9.435 5.819 1.260 1.00 0.00 N ATOM 891 CA LEU A 65 10.505 6.486 0.538 1.00 0.00 C ATOM 892 C LEU A 65 10.756 7.860 1.162 1.00 0.00 C ATOM 893 O LEU A 65 11.904 8.257 1.355 1.00 0.00 O ATOM 894 CB LEU A 65 10.191 6.537 -0.958 1.00 0.00 C ATOM 895 CG LEU A 65 10.461 5.252 -1.745 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.216 4.809 -2.515 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.674 5.416 -2.662 1.00 0.00 C ATOM 0 H LEU A 65 8.631 5.561 0.688 1.00 0.00 H new ATOM 0 HA LEU A 65 11.434 5.922 0.626 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.140 6.800 -1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.775 7.342 -1.404 1.00 0.00 H new ATOM 0 HG LEU A 65 10.699 4.460 -1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.435 3.894 -3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.401 4.625 -1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.923 5.592 -3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.844 4.489 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.490 6.226 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.554 5.650 -2.063 1.00 0.00 H new ATOM 909 N LEU A 66 9.664 8.549 1.458 1.00 0.00 N ATOM 910 CA LEU A 66 9.751 9.870 2.055 1.00 0.00 C ATOM 911 C LEU A 66 10.368 9.755 3.450 1.00 0.00 C ATOM 912 O LEU A 66 10.733 10.761 4.057 1.00 0.00 O ATOM 913 CB LEU A 66 8.383 10.555 2.043 1.00 0.00 C ATOM 914 CG LEU A 66 7.619 10.504 0.718 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.271 11.219 0.834 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.467 11.062 -0.426 1.00 0.00 C ATOM 0 H LEU A 66 8.714 8.217 1.295 1.00 0.00 H new ATOM 0 HA LEU A 66 10.408 10.511 1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.763 10.098 2.815 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.520 11.600 2.321 1.00 0.00 H new ATOM 0 HG LEU A 66 7.411 9.460 0.484 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.749 11.168 -0.121 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.668 10.736 1.603 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.435 12.263 1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.900 11.014 -1.356 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.728 12.099 -0.213 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.378 10.472 -0.525 1.00 0.00 H new ATOM 928 N SER A 67 10.467 8.520 3.919 1.00 0.00 N ATOM 929 CA SER A 67 11.034 8.260 5.231 1.00 0.00 C ATOM 930 C SER A 67 12.358 7.506 5.089 1.00 0.00 C ATOM 931 O SER A 67 13.109 7.377 6.055 1.00 0.00 O ATOM 932 CB SER A 67 10.061 7.465 6.104 1.00 0.00 C ATOM 933 OG SER A 67 9.373 8.298 7.032 1.00 0.00 O ATOM 0 H SER A 67 10.164 7.688 3.413 1.00 0.00 H new ATOM 0 HA SER A 67 11.219 9.217 5.719 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.337 6.956 5.468 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.608 6.693 6.646 1.00 0.00 H new ATOM 0 HG SER A 67 8.761 7.753 7.569 1.00 0.00 H new ATOM 939 N HIS A 68 12.603 7.028 3.878 1.00 0.00 N ATOM 940 CA HIS A 68 13.823 6.291 3.598 1.00 0.00 C ATOM 941 C HIS A 68 14.494 6.865 2.348 1.00 0.00 C ATOM 942 O HIS A 68 15.179 6.147 1.622 1.00 0.00 O ATOM 943 CB HIS A 68 13.537 4.792 3.482 1.00 0.00 C ATOM 944 CG HIS A 68 13.289 4.110 4.806 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.040 3.034 5.247 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.368 4.362 5.779 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.581 2.663 6.434 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.545 3.487 6.761 1.00 0.00 N ATOM 0 H HIS A 68 11.977 7.137 3.080 1.00 0.00 H new ATOM 0 HA HIS A 68 14.521 6.406 4.428 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.667 4.647 2.842 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.380 4.309 2.988 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.814 2.601 4.744 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.621 5.142 5.755 1.00 0.00 H new ATOM 0 HE1 HIS A 68 13.961 1.851 7.036 1.00 0.00 H new ATOM 956 N MET A 69 14.274 8.154 2.137 1.00 0.00 N ATOM 957 CA MET A 69 14.848 8.833 0.988 1.00 0.00 C ATOM 958 C MET A 69 16.315 9.189 1.239 1.00 0.00 C ATOM 959 O MET A 69 17.165 8.978 0.376 1.00 0.00 O ATOM 960 CB MET A 69 14.055 10.109 0.699 1.00 0.00 C ATOM 961 CG MET A 69 13.242 9.969 -0.589 1.00 0.00 C ATOM 962 SD MET A 69 14.249 10.408 -1.997 1.00 0.00 S ATOM 963 CE MET A 69 13.463 9.422 -3.260 1.00 0.00 C ATOM 0 H MET A 69 13.706 8.746 2.743 1.00 0.00 H new ATOM 0 HA MET A 69 14.797 8.162 0.130 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.387 10.323 1.533 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.738 10.954 0.612 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.883 8.945 -0.693 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.363 10.612 -0.546 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.204 8.775 -3.730 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.680 8.811 -2.810 1.00 0.00 H new ATOM 0 HE3 MET A 69 13.024 10.077 -4.013 1.00 0.00 H new ATOM 973 N ASP A 70 16.566 9.724 2.425 1.00 0.00 N ATOM 974 CA ASP A 70 17.916 10.111 2.800 1.00 0.00 C ATOM 975 C ASP A 70 18.493 9.069 3.760 1.00 0.00 C ATOM 976 O ASP A 70 18.787 9.378 4.914 1.00 0.00 O ATOM 977 CB ASP A 70 17.922 11.465 3.513 1.00 0.00 C ATOM 978 CG ASP A 70 17.911 12.683 2.588 1.00 0.00 C ATOM 979 OD1 ASP A 70 19.020 13.115 2.205 1.00 0.00 O ATOM 980 OD2 ASP A 70 16.795 13.155 2.283 1.00 0.00 O ATOM 0 H ASP A 70 15.858 9.899 3.138 1.00 0.00 H new ATOM 0 HA ASP A 70 18.512 10.179 1.890 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.053 11.517 4.168 1.00 0.00 H new ATOM 0 HB3 ASP A 70 18.805 11.519 4.150 1.00 0.00 H new ATOM 985 N ASP A 71 18.637 7.855 3.248 1.00 0.00 N ATOM 986 CA ASP A 71 19.174 6.766 4.046 1.00 0.00 C ATOM 987 C ASP A 71 20.246 6.030 3.240 1.00 0.00 C ATOM 988 O ASP A 71 20.241 6.071 2.011 1.00 0.00 O ATOM 989 CB ASP A 71 18.080 5.759 4.409 1.00 0.00 C ATOM 990 CG ASP A 71 17.594 5.827 5.858 1.00 0.00 C ATOM 991 OD1 ASP A 71 18.452 5.669 6.753 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.374 6.036 6.038 1.00 0.00 O ATOM 0 H ASP A 71 18.391 7.602 2.291 1.00 0.00 H new ATOM 0 HA ASP A 71 19.592 7.190 4.959 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.228 5.917 3.748 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.453 4.754 4.213 1.00 0.00 H new ATOM 997 N PRO A 72 21.162 5.355 3.985 1.00 0.00 N ATOM 998 CA PRO A 72 22.238 4.610 3.352 1.00 0.00 C ATOM 999 C PRO A 72 21.719 3.305 2.746 1.00 0.00 C ATOM 1000 O PRO A 72 22.251 2.827 1.745 1.00 0.00 O ATOM 1001 CB PRO A 72 23.262 4.388 4.453 1.00 0.00 C ATOM 1002 CG PRO A 72 22.521 4.605 5.762 1.00 0.00 C ATOM 1003 CD PRO A 72 21.198 5.283 5.442 1.00 0.00 C ATOM 0 HA PRO A 72 22.684 5.145 2.513 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.678 3.382 4.402 1.00 0.00 H new ATOM 0 HB3 PRO A 72 24.096 5.083 4.357 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.350 3.654 6.266 1.00 0.00 H new ATOM 0 HG3 PRO A 72 23.113 5.222 6.438 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.356 4.711 5.831 1.00 0.00 H new ATOM 0 HD3 PRO A 72 21.143 6.276 5.889 1.00 0.00 H new ATOM 1011 N ASP A 73 20.687 2.766 3.377 1.00 0.00 N ATOM 1012 CA ASP A 73 20.090 1.525 2.912 1.00 0.00 C ATOM 1013 C ASP A 73 19.442 1.757 1.546 1.00 0.00 C ATOM 1014 O ASP A 73 19.519 0.901 0.665 1.00 0.00 O ATOM 1015 CB ASP A 73 19.003 1.042 3.875 1.00 0.00 C ATOM 1016 CG ASP A 73 19.290 1.300 5.355 1.00 0.00 C ATOM 1017 OD1 ASP A 73 20.480 1.509 5.675 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.312 1.283 6.134 1.00 0.00 O ATOM 0 H ASP A 73 20.248 3.166 4.207 1.00 0.00 H new ATOM 0 HA ASP A 73 20.877 0.774 2.851 1.00 0.00 H new ATOM 0 HB2 ASP A 73 18.064 1.528 3.612 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.859 -0.029 3.729 1.00 0.00 H new ATOM 1023 N ILE A 74 18.820 2.919 1.411 1.00 0.00 N ATOM 1024 CA ILE A 74 18.159 3.274 0.166 1.00 0.00 C ATOM 1025 C ILE A 74 19.100 2.986 -1.006 1.00 0.00 C ATOM 1026 O ILE A 74 18.649 2.754 -2.126 1.00 0.00 O ATOM 1027 CB ILE A 74 17.663 4.720 0.216 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.380 4.888 -0.599 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.758 5.691 -0.231 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.226 4.101 0.025 1.00 0.00 C ATOM 0 H ILE A 74 18.760 3.627 2.143 1.00 0.00 H new ATOM 0 HA ILE A 74 17.269 2.662 0.019 1.00 0.00 H new ATOM 0 HB ILE A 74 17.421 4.962 1.251 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.116 5.944 -0.655 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.547 4.547 -1.621 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.379 6.712 -0.186 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.621 5.595 0.428 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.055 5.459 -1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.326 4.238 -0.574 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.483 3.042 0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.046 4.461 1.038 1.00 0.00 H new ATOM 1042 N ASP A 75 20.390 3.011 -0.707 1.00 0.00 N ATOM 1043 CA ASP A 75 21.399 2.756 -1.721 1.00 0.00 C ATOM 1044 C ASP A 75 21.731 1.263 -1.740 1.00 0.00 C ATOM 1045 O ASP A 75 22.017 0.700 -2.796 1.00 0.00 O ATOM 1046 CB ASP A 75 22.688 3.524 -1.422 1.00 0.00 C ATOM 1047 CG ASP A 75 23.035 4.623 -2.428 1.00 0.00 C ATOM 1048 OD1 ASP A 75 22.082 5.156 -3.036 1.00 0.00 O ATOM 1049 OD2 ASP A 75 24.245 4.906 -2.565 1.00 0.00 O ATOM 0 H ASP A 75 20.760 3.204 0.224 1.00 0.00 H new ATOM 0 HA ASP A 75 21.001 3.082 -2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 75 22.605 3.972 -0.432 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.515 2.815 -1.382 1.00 0.00 H new ATOM 1054 N ALA A 76 21.683 0.664 -0.559 1.00 0.00 N ATOM 1055 CA ALA A 76 21.975 -0.753 -0.427 1.00 0.00 C ATOM 1056 C ALA A 76 21.057 -1.548 -1.357 1.00 0.00 C ATOM 1057 O ALA A 76 19.906 -1.170 -1.570 1.00 0.00 O ATOM 1058 CB ALA A 76 21.826 -1.171 1.037 1.00 0.00 C ATOM 0 H ALA A 76 21.446 1.134 0.315 1.00 0.00 H new ATOM 0 HA ALA A 76 23.003 -0.962 -0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 76 22.045 -2.234 1.136 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.521 -0.599 1.651 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.806 -0.978 1.368 1.00 0.00 H new ATOM 1064 N PRO A 77 21.614 -2.664 -1.900 1.00 0.00 N ATOM 1065 CA PRO A 77 20.858 -3.515 -2.802 1.00 0.00 C ATOM 1066 C PRO A 77 19.837 -4.357 -2.034 1.00 0.00 C ATOM 1067 O PRO A 77 20.040 -4.669 -0.862 1.00 0.00 O ATOM 1068 CB PRO A 77 21.902 -4.356 -3.518 1.00 0.00 C ATOM 1069 CG PRO A 77 23.158 -4.276 -2.665 1.00 0.00 C ATOM 1070 CD PRO A 77 22.974 -3.142 -1.670 1.00 0.00 C ATOM 0 HA PRO A 77 20.265 -2.946 -3.518 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.567 -5.388 -3.624 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.087 -3.976 -4.523 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.326 -5.218 -2.143 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.033 -4.097 -3.290 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.103 -3.490 -0.645 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.705 -2.350 -1.833 1.00 0.00 H new ATOM 1078 N ILE A 78 18.761 -4.702 -2.727 1.00 0.00 N ATOM 1079 CA ILE A 78 17.708 -5.502 -2.125 1.00 0.00 C ATOM 1080 C ILE A 78 18.212 -6.932 -1.924 1.00 0.00 C ATOM 1081 O ILE A 78 18.158 -7.463 -0.816 1.00 0.00 O ATOM 1082 CB ILE A 78 16.426 -5.412 -2.955 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.886 -3.980 -2.978 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.380 -6.411 -2.458 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.805 -3.819 -4.048 1.00 0.00 C ATOM 0 H ILE A 78 18.596 -4.442 -3.699 1.00 0.00 H new ATOM 0 HA ILE A 78 17.450 -5.113 -1.140 1.00 0.00 H new ATOM 0 HB ILE A 78 16.666 -5.682 -3.984 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.476 -3.727 -2.000 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.701 -3.283 -3.172 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.479 -6.326 -3.065 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.777 -7.423 -2.537 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.138 -6.197 -1.417 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.438 -2.793 -4.043 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.225 -4.050 -5.027 1.00 0.00 H new ATOM 0 HD13 ILE A 78 13.980 -4.500 -3.837 1.00 0.00 H new