USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 253 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 44 THR OG1 : rot 180:sc= -2.66! USER MOD Set 1.2: A 46 ASN :FLIP amide:sc= -0.2 F(o=-3.6,f=-2.9) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -112:sc= -2.7 (180deg=-9.17!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.278 USER MOD Single : A 52 THR OG1 : rot 33:sc= 1.33 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= -2.4 (180deg=-2.4) USER MOD Single : A 57 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.49) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 45.055 1.026 15.338 1.00 1.00 N ATOM 399 CA ALA A 29 43.684 0.535 15.418 1.00 1.00 C ATOM 400 C ALA A 29 43.448 -0.192 16.739 1.00 1.00 C ATOM 401 O ALA A 29 42.575 -1.056 16.831 1.00 1.00 O ATOM 402 CB ALA A 29 43.402 -0.415 14.254 1.00 1.00 C ATOM 0 HA ALA A 29 43.009 1.389 15.363 1.00 1.00 H new ATOM 0 HB1 ALA A 29 42.376 -0.778 14.321 1.00 1.00 H new ATOM 0 HB2 ALA A 29 43.539 0.114 13.311 1.00 1.00 H new ATOM 0 HB3 ALA A 29 44.089 -1.260 14.299 1.00 1.00 H new ATOM 408 N LEU A 30 44.227 0.166 17.758 1.00 1.00 N ATOM 409 CA LEU A 30 44.089 -0.456 19.073 1.00 1.00 C ATOM 410 C LEU A 30 43.505 0.535 20.075 1.00 1.00 C ATOM 411 O LEU A 30 42.766 0.151 20.981 1.00 1.00 O ATOM 412 CB LEU A 30 45.454 -0.939 19.576 1.00 1.00 C ATOM 413 CG LEU A 30 45.855 -2.226 18.848 1.00 1.00 C ATOM 414 CD1 LEU A 30 47.381 -2.335 18.805 1.00 1.00 C ATOM 415 CD2 LEU A 30 45.290 -3.442 19.592 1.00 1.00 C ATOM 0 H LEU A 30 44.955 0.878 17.700 1.00 1.00 H new ATOM 0 HA LEU A 30 43.415 -1.307 18.978 1.00 1.00 H new ATOM 0 HB2 LEU A 30 46.206 -0.168 19.409 1.00 1.00 H new ATOM 0 HB3 LEU A 30 45.413 -1.117 20.651 1.00 1.00 H new ATOM 0 HG LEU A 30 45.456 -2.200 17.834 1.00 1.00 H new ATOM 0 HD11 LEU A 30 47.666 -3.251 18.287 1.00 1.00 H new ATOM 0 HD12 LEU A 30 47.792 -1.476 18.276 1.00 1.00 H new ATOM 0 HD13 LEU A 30 47.773 -2.356 19.822 1.00 1.00 H new ATOM 0 HD21 LEU A 30 45.578 -4.354 19.070 1.00 1.00 H new ATOM 0 HD22 LEU A 30 45.687 -3.464 20.607 1.00 1.00 H new ATOM 0 HD23 LEU A 30 44.203 -3.373 19.629 1.00 1.00 H new ATOM 427 N ILE A 31 43.842 1.810 19.908 1.00 1.00 N ATOM 428 CA ILE A 31 43.345 2.843 20.809 1.00 1.00 C ATOM 429 C ILE A 31 41.828 3.008 20.662 1.00 1.00 C ATOM 430 O ILE A 31 41.123 3.170 21.658 1.00 1.00 O ATOM 431 CB ILE A 31 44.080 4.172 20.538 1.00 1.00 C ATOM 432 CG1 ILE A 31 45.092 4.433 21.667 1.00 1.00 C ATOM 433 CG2 ILE A 31 43.098 5.354 20.441 1.00 1.00 C ATOM 434 CD1 ILE A 31 44.372 4.820 22.965 1.00 1.00 C ATOM 0 H ILE A 31 44.451 2.150 19.164 1.00 1.00 H new ATOM 0 HA ILE A 31 43.544 2.542 21.837 1.00 1.00 H new ATOM 0 HB ILE A 31 44.596 4.086 19.582 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.696 3.541 21.833 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.774 5.230 21.373 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.652 6.273 20.250 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.396 5.178 19.626 1.00 1.00 H new ATOM 0 HG23 ILE A 31 42.550 5.450 21.378 1.00 1.00 H new ATOM 0 HD11 ILE A 31 45.107 5.000 23.749 1.00 1.00 H new ATOM 0 HD12 ILE A 31 43.788 5.725 22.801 1.00 1.00 H new ATOM 0 HD13 ILE A 31 43.709 4.010 23.268 1.00 1.00 H new ATOM 446 N PRO A 32 41.313 2.969 19.456 1.00 1.00 N ATOM 447 CA PRO A 32 39.846 3.117 19.212 1.00 1.00 C ATOM 448 C PRO A 32 39.039 2.051 19.947 1.00 1.00 C ATOM 449 O PRO A 32 37.839 2.212 20.171 1.00 1.00 O ATOM 450 CB PRO A 32 39.700 2.962 17.693 1.00 1.00 C ATOM 451 CG PRO A 32 41.058 3.216 17.130 1.00 1.00 C ATOM 452 CD PRO A 32 42.053 2.781 18.201 1.00 1.00 C ATOM 0 HA PRO A 32 39.467 4.071 19.578 1.00 1.00 H new ATOM 0 HB2 PRO A 32 39.349 1.963 17.433 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.972 3.669 17.295 1.00 1.00 H new ATOM 0 HG2 PRO A 32 41.208 2.654 16.208 1.00 1.00 H new ATOM 0 HG3 PRO A 32 41.186 4.270 16.885 1.00 1.00 H new ATOM 0 HD2 PRO A 32 42.358 1.743 18.067 1.00 1.00 H new ATOM 0 HD3 PRO A 32 42.960 3.386 18.176 1.00 1.00 H new ATOM 460 N ALA A 33 39.706 0.964 20.320 1.00 1.00 N ATOM 461 CA ALA A 33 39.043 -0.122 21.031 1.00 1.00 C ATOM 462 C ALA A 33 39.026 0.155 22.529 1.00 1.00 C ATOM 463 O ALA A 33 38.473 -0.620 23.309 1.00 1.00 O ATOM 464 CB ALA A 33 39.766 -1.442 20.762 1.00 1.00 C ATOM 0 H ALA A 33 40.699 0.812 20.143 1.00 1.00 H new ATOM 0 HA ALA A 33 38.016 -0.193 20.673 1.00 1.00 H new ATOM 0 HB1 ALA A 33 39.264 -2.248 21.297 1.00 1.00 H new ATOM 0 HB2 ALA A 33 39.752 -1.653 19.693 1.00 1.00 H new ATOM 0 HB3 ALA A 33 40.798 -1.368 21.104 1.00 1.00 H new ATOM 470 N ILE A 34 39.628 1.271 22.918 1.00 1.00 N ATOM 471 CA ILE A 34 39.674 1.660 24.321 1.00 1.00 C ATOM 472 C ILE A 34 38.757 2.855 24.545 1.00 1.00 C ATOM 473 O ILE A 34 38.408 3.185 25.678 1.00 1.00 O ATOM 474 CB ILE A 34 41.105 2.025 24.719 1.00 1.00 C ATOM 475 CG1 ILE A 34 42.077 1.016 24.102 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.239 1.994 26.242 1.00 1.00 C ATOM 477 CD1 ILE A 34 43.502 1.334 24.559 1.00 1.00 C ATOM 0 H ILE A 34 40.090 1.922 22.283 1.00 1.00 H new ATOM 0 HA ILE A 34 39.340 0.824 24.936 1.00 1.00 H new ATOM 0 HB ILE A 34 41.337 3.026 24.356 1.00 1.00 H new ATOM 0 HG12 ILE A 34 41.805 0.004 24.401 1.00 1.00 H new ATOM 0 HG13 ILE A 34 42.016 1.054 23.014 1.00 1.00 H new ATOM 0 HG21 ILE A 34 42.260 2.254 26.523 1.00 1.00 H new ATOM 0 HG22 ILE A 34 40.547 2.712 26.683 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.006 0.994 26.607 1.00 1.00 H new ATOM 0 HD11 ILE A 34 44.194 0.615 24.120 1.00 1.00 H new ATOM 0 HD12 ILE A 34 43.771 2.340 24.238 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.558 1.273 25.646 1.00 1.00 H new ATOM 489 N TYR A 35 38.372 3.497 23.448 1.00 1.00 N ATOM 490 CA TYR A 35 37.495 4.658 23.517 1.00 1.00 C ATOM 491 C TYR A 35 36.101 4.256 23.980 1.00 1.00 C ATOM 492 O TYR A 35 35.531 4.889 24.869 1.00 1.00 O ATOM 493 CB TYR A 35 37.406 5.327 22.145 1.00 1.00 C ATOM 494 CG TYR A 35 37.731 6.795 22.274 1.00 1.00 C ATOM 495 CD1 TYR A 35 36.808 7.667 22.866 1.00 1.00 C ATOM 496 CD2 TYR A 35 38.954 7.286 21.803 1.00 1.00 C ATOM 497 CE1 TYR A 35 37.109 9.028 22.985 1.00 1.00 C ATOM 498 CE2 TYR A 35 39.255 8.648 21.921 1.00 1.00 C ATOM 499 CZ TYR A 35 38.332 9.520 22.513 1.00 1.00 C ATOM 500 OH TYR A 35 38.628 10.863 22.630 1.00 1.00 O ATOM 0 H TYR A 35 38.653 3.234 22.503 1.00 1.00 H new ATOM 0 HA TYR A 35 37.913 5.360 24.238 1.00 1.00 H new ATOM 0 HB2 TYR A 35 38.099 4.851 21.452 1.00 1.00 H new ATOM 0 HB3 TYR A 35 36.405 5.201 21.732 1.00 1.00 H new ATOM 0 HD1 TYR A 35 35.864 7.289 23.230 1.00 1.00 H new ATOM 0 HD2 TYR A 35 39.666 6.614 21.348 1.00 1.00 H new ATOM 0 HE1 TYR A 35 36.397 9.700 23.441 1.00 1.00 H new ATOM 0 HE2 TYR A 35 40.198 9.026 21.556 1.00 1.00 H new ATOM 0 HH TYR A 35 39.516 11.036 22.254 1.00 1.00 H new ATOM 510 N MET A 36 35.557 3.204 23.378 1.00 1.00 N ATOM 511 CA MET A 36 34.228 2.739 23.752 1.00 1.00 C ATOM 512 C MET A 36 34.079 2.749 25.270 1.00 1.00 C ATOM 513 O MET A 36 32.991 2.980 25.798 1.00 1.00 O ATOM 514 CB MET A 36 33.993 1.325 23.209 1.00 1.00 C ATOM 515 CG MET A 36 34.610 0.294 24.160 1.00 1.00 C ATOM 516 SD MET A 36 34.709 -1.318 23.333 1.00 1.00 S ATOM 517 CE MET A 36 35.950 -0.885 22.090 1.00 1.00 C ATOM 0 H MET A 36 36.008 2.664 22.640 1.00 1.00 H new ATOM 0 HA MET A 36 33.485 3.410 23.320 1.00 1.00 H new ATOM 0 HB2 MET A 36 32.924 1.140 23.101 1.00 1.00 H new ATOM 0 HB3 MET A 36 34.435 1.228 22.217 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.604 0.618 24.467 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.007 0.213 25.065 1.00 1.00 H new ATOM 0 HE1 MET A 36 35.492 -0.891 21.101 1.00 1.00 H new ATOM 0 HE2 MET A 36 36.345 0.109 22.301 1.00 1.00 H new ATOM 0 HE3 MET A 36 36.762 -1.611 22.118 1.00 1.00 H new ATOM 527 N LEU A 37 35.186 2.496 25.964 1.00 1.00 N ATOM 528 CA LEU A 37 35.179 2.476 27.422 1.00 1.00 C ATOM 529 C LEU A 37 35.156 3.898 27.973 1.00 1.00 C ATOM 530 O LEU A 37 34.185 4.315 28.606 1.00 1.00 O ATOM 531 CB LEU A 37 36.428 1.751 27.940 1.00 1.00 C ATOM 532 CG LEU A 37 36.036 0.513 28.757 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.185 0.930 29.959 1.00 1.00 C ATOM 534 CD2 LEU A 37 35.242 -0.458 27.878 1.00 1.00 C ATOM 0 H LEU A 37 36.094 2.303 25.542 1.00 1.00 H new ATOM 0 HA LEU A 37 34.285 1.949 27.757 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.057 1.455 27.101 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.018 2.428 28.557 1.00 1.00 H new ATOM 0 HG LEU A 37 36.941 0.021 29.112 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.910 0.046 30.535 1.00 1.00 H new ATOM 0 HD12 LEU A 37 35.756 1.611 30.590 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.282 1.430 29.609 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.966 -1.336 28.463 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.340 0.034 27.515 1.00 1.00 H new ATOM 0 HD23 LEU A 37 35.854 -0.765 27.030 1.00 1.00 H new ATOM 546 N VAL A 38 36.233 4.636 27.729 1.00 1.00 N ATOM 547 CA VAL A 38 36.332 6.011 28.205 1.00 1.00 C ATOM 548 C VAL A 38 35.141 6.833 27.718 1.00 1.00 C ATOM 549 O VAL A 38 34.943 7.969 28.145 1.00 1.00 O ATOM 550 CB VAL A 38 37.632 6.645 27.705 1.00 1.00 C ATOM 551 CG1 VAL A 38 37.982 7.857 28.571 1.00 1.00 C ATOM 552 CG2 VAL A 38 38.767 5.619 27.789 1.00 1.00 C ATOM 0 H VAL A 38 37.046 4.308 27.207 1.00 1.00 H new ATOM 0 HA VAL A 38 36.330 6.000 29.295 1.00 1.00 H new ATOM 0 HB VAL A 38 37.501 6.963 26.671 1.00 1.00 H new ATOM 0 HG11 VAL A 38 38.908 8.306 28.212 1.00 1.00 H new ATOM 0 HG12 VAL A 38 37.177 8.590 28.513 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.110 7.540 29.606 1.00 1.00 H new ATOM 0 HG21 VAL A 38 39.693 6.071 27.433 1.00 1.00 H new ATOM 0 HG22 VAL A 38 38.893 5.300 28.824 1.00 1.00 H new ATOM 0 HG23 VAL A 38 38.523 4.755 27.170 1.00 1.00 H new ATOM 562 N PHE A 39 34.353 6.250 26.820 1.00 1.00 N ATOM 563 CA PHE A 39 33.186 6.941 26.283 1.00 1.00 C ATOM 564 C PHE A 39 32.182 7.241 27.390 1.00 1.00 C ATOM 565 O PHE A 39 31.938 8.401 27.722 1.00 1.00 O ATOM 566 CB PHE A 39 32.518 6.082 25.206 1.00 1.00 C ATOM 567 CG PHE A 39 32.115 6.956 24.043 1.00 1.00 C ATOM 568 CD1 PHE A 39 31.433 8.156 24.273 1.00 1.00 C ATOM 569 CD2 PHE A 39 32.423 6.566 22.733 1.00 1.00 C ATOM 570 CE1 PHE A 39 31.060 8.967 23.195 1.00 1.00 C ATOM 571 CE2 PHE A 39 32.050 7.377 21.655 1.00 1.00 C ATOM 572 CZ PHE A 39 31.368 8.577 21.886 1.00 1.00 C ATOM 0 H PHE A 39 34.499 5.310 26.452 1.00 1.00 H new ATOM 0 HA PHE A 39 33.517 7.882 25.844 1.00 1.00 H new ATOM 0 HB2 PHE A 39 33.203 5.304 24.870 1.00 1.00 H new ATOM 0 HB3 PHE A 39 31.643 5.580 25.618 1.00 1.00 H new ATOM 0 HD1 PHE A 39 31.194 8.456 25.283 1.00 1.00 H new ATOM 0 HD2 PHE A 39 32.948 5.639 22.555 1.00 1.00 H new ATOM 0 HE1 PHE A 39 30.535 9.894 23.373 1.00 1.00 H new ATOM 0 HE2 PHE A 39 32.288 7.077 20.645 1.00 1.00 H new ATOM 0 HZ PHE A 39 31.079 9.202 21.054 1.00 1.00 H new ATOM 582 N LEU A 40 31.601 6.189 27.959 1.00 1.00 N ATOM 583 CA LEU A 40 30.624 6.353 29.029 1.00 1.00 C ATOM 584 C LEU A 40 31.295 6.884 30.292 1.00 1.00 C ATOM 585 O LEU A 40 30.670 7.577 31.094 1.00 1.00 O ATOM 586 CB LEU A 40 29.950 5.015 29.331 1.00 1.00 C ATOM 587 CG LEU A 40 31.006 3.909 29.380 1.00 1.00 C ATOM 588 CD1 LEU A 40 30.737 2.997 30.578 1.00 1.00 C ATOM 589 CD2 LEU A 40 30.943 3.087 28.091 1.00 1.00 C ATOM 0 H LEU A 40 31.788 5.221 27.699 1.00 1.00 H new ATOM 0 HA LEU A 40 29.873 7.072 28.701 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.421 5.069 30.282 1.00 1.00 H new ATOM 0 HB3 LEU A 40 29.207 4.789 28.566 1.00 1.00 H new ATOM 0 HG LEU A 40 31.995 4.357 29.479 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.490 2.209 30.612 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.781 3.581 31.497 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.748 2.550 30.480 1.00 1.00 H new ATOM 0 HD21 LEU A 40 31.695 2.299 28.125 1.00 1.00 H new ATOM 0 HD22 LEU A 40 29.954 2.641 27.992 1.00 1.00 H new ATOM 0 HD23 LEU A 40 31.135 3.735 27.236 1.00 1.00 H new ATOM 601 N LEU A 41 32.570 6.552 30.463 1.00 1.00 N ATOM 602 CA LEU A 41 33.315 7.000 31.634 1.00 1.00 C ATOM 603 C LEU A 41 34.028 8.317 31.344 1.00 1.00 C ATOM 604 O LEU A 41 34.961 8.696 32.051 1.00 1.00 O ATOM 605 CB LEU A 41 34.341 5.940 32.037 1.00 1.00 C ATOM 606 CG LEU A 41 33.652 4.845 32.854 1.00 1.00 C ATOM 607 CD1 LEU A 41 34.307 3.495 32.556 1.00 1.00 C ATOM 608 CD2 LEU A 41 33.790 5.160 34.346 1.00 1.00 C ATOM 0 H LEU A 41 33.106 5.979 29.811 1.00 1.00 H new ATOM 0 HA LEU A 41 32.611 7.154 32.452 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.802 5.509 31.148 1.00 1.00 H new ATOM 0 HB3 LEU A 41 35.140 6.396 32.622 1.00 1.00 H new ATOM 0 HG LEU A 41 32.596 4.803 32.586 1.00 1.00 H new ATOM 0 HD11 LEU A 41 33.816 2.716 33.138 1.00 1.00 H new ATOM 0 HD12 LEU A 41 34.210 3.270 31.494 1.00 1.00 H new ATOM 0 HD13 LEU A 41 35.363 3.536 32.823 1.00 1.00 H new ATOM 0 HD21 LEU A 41 33.300 4.381 34.929 1.00 1.00 H new ATOM 0 HD22 LEU A 41 34.846 5.203 34.613 1.00 1.00 H new ATOM 0 HD23 LEU A 41 33.323 6.121 34.560 1.00 1.00 H new ATOM 620 N GLY A 42 33.580 9.008 30.300 1.00 1.00 N ATOM 621 CA GLY A 42 34.180 10.283 29.921 1.00 1.00 C ATOM 622 C GLY A 42 33.109 11.346 29.696 1.00 1.00 C ATOM 623 O GLY A 42 33.419 12.513 29.455 1.00 1.00 O ATOM 0 H GLY A 42 32.808 8.709 29.704 1.00 1.00 H new ATOM 0 HA2 GLY A 42 34.866 10.612 30.701 1.00 1.00 H new ATOM 0 HA3 GLY A 42 34.768 10.156 29.012 1.00 1.00 H new ATOM 627 N THR A 43 31.847 10.934 29.778 1.00 1.00 N ATOM 628 CA THR A 43 30.737 11.861 29.582 1.00 1.00 C ATOM 629 C THR A 43 30.135 12.265 30.924 1.00 1.00 C ATOM 630 O THR A 43 30.859 12.498 31.892 1.00 1.00 O ATOM 631 CB THR A 43 29.661 11.210 28.711 1.00 1.00 C ATOM 632 OG1 THR A 43 28.665 12.174 28.394 1.00 1.00 O ATOM 633 CG2 THR A 43 29.023 10.046 29.469 1.00 1.00 C ATOM 0 H THR A 43 31.569 9.973 29.977 1.00 1.00 H new ATOM 0 HA THR A 43 31.115 12.753 29.083 1.00 1.00 H new ATOM 0 HB THR A 43 30.113 10.837 27.792 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.975 11.760 27.834 1.00 1.00 H new ATOM 0 HG21 THR A 43 28.257 9.583 28.847 1.00 1.00 H new ATOM 0 HG22 THR A 43 29.787 9.308 29.712 1.00 1.00 H new ATOM 0 HG23 THR A 43 28.570 10.416 30.389 1.00 1.00 H new ATOM 641 N THR A 44 28.808 12.344 30.970 1.00 1.00 N ATOM 642 CA THR A 44 28.110 12.720 32.196 1.00 1.00 C ATOM 643 C THR A 44 28.675 14.019 32.762 1.00 1.00 C ATOM 644 O THR A 44 28.132 15.098 32.525 1.00 1.00 O ATOM 645 CB THR A 44 28.239 11.606 33.239 1.00 1.00 C ATOM 646 OG1 THR A 44 29.511 10.986 33.119 1.00 1.00 O ATOM 647 CG2 THR A 44 27.140 10.567 33.016 1.00 1.00 C ATOM 0 H THR A 44 28.196 12.154 30.176 1.00 1.00 H new ATOM 0 HA THR A 44 27.057 12.871 31.956 1.00 1.00 H new ATOM 0 HB THR A 44 28.138 12.032 34.237 1.00 1.00 H new ATOM 0 HG1 THR A 44 29.593 10.274 33.788 1.00 1.00 H new ATOM 0 HG21 THR A 44 27.232 9.774 33.759 1.00 1.00 H new ATOM 0 HG22 THR A 44 26.164 11.043 33.113 1.00 1.00 H new ATOM 0 HG23 THR A 44 27.239 10.142 32.017 1.00 1.00 H new ATOM 655 N GLY A 45 29.766 13.906 33.510 1.00 1.00 N ATOM 656 CA GLY A 45 30.398 15.077 34.105 1.00 1.00 C ATOM 657 C GLY A 45 31.824 14.763 34.542 1.00 1.00 C ATOM 658 O GLY A 45 32.202 15.011 35.687 1.00 1.00 O ATOM 0 H GLY A 45 30.229 13.021 33.718 1.00 1.00 H new ATOM 0 HA2 GLY A 45 30.406 15.896 33.386 1.00 1.00 H new ATOM 0 HA3 GLY A 45 29.816 15.413 34.963 1.00 1.00 H new ATOM 662 N ASN A 46 32.612 14.217 33.621 1.00 1.00 N ATOM 663 CA ASN A 46 33.997 13.872 33.922 1.00 1.00 C ATOM 664 C ASN A 46 34.909 14.256 32.760 1.00 1.00 C ATOM 665 O ASN A 46 35.007 13.531 31.771 1.00 1.00 O ATOM 666 CB ASN A 46 34.116 12.371 34.193 1.00 1.00 C ATOM 667 CG ASN A 46 33.323 12.004 35.442 1.00 1.00 C ATOM 668 OD1 ASN A 46 32.027 11.869 35.366 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 33.899 11.837 36.517 1.00 1.00 N flip ATOM 0 H ASN A 46 32.318 14.005 32.667 1.00 1.00 H new ATOM 0 HA ASN A 46 34.305 14.425 34.809 1.00 1.00 H new ATOM 0 HB2 ASN A 46 33.744 11.808 33.337 1.00 1.00 H new ATOM 0 HB3 ASN A 46 35.163 12.098 34.323 1.00 1.00 H new ATOM 0 HD21 ASN A 46 34.912 11.943 36.575 1.00 1.00 H new ATOM 0 HD22 ASN A 46 33.363 11.593 37.350 1.00 1.00 H new ATOM 683 N LEU A 48 35.356 17.918 31.174 1.00 1.00 N ATOM 684 CA LEU A 48 35.210 19.361 31.023 1.00 1.00 C ATOM 685 C LEU A 48 34.885 20.003 32.367 1.00 1.00 C ATOM 686 O LEU A 48 35.430 21.051 32.715 1.00 1.00 O ATOM 687 CB LEU A 48 34.089 19.669 30.021 1.00 1.00 C ATOM 688 CG LEU A 48 34.575 20.672 28.967 1.00 1.00 C ATOM 689 CD1 LEU A 48 35.110 21.931 29.654 1.00 1.00 C ATOM 690 CD2 LEU A 48 35.685 20.038 28.123 1.00 1.00 C ATOM 0 HA LEU A 48 36.150 19.771 30.653 1.00 1.00 H new ATOM 0 HB2 LEU A 48 33.764 18.749 29.535 1.00 1.00 H new ATOM 0 HB3 LEU A 48 33.224 20.074 30.546 1.00 1.00 H new ATOM 0 HG LEU A 48 33.739 20.943 28.322 1.00 1.00 H new ATOM 0 HD11 LEU A 48 35.453 22.639 28.900 1.00 1.00 H new ATOM 0 HD12 LEU A 48 34.317 22.388 30.246 1.00 1.00 H new ATOM 0 HD13 LEU A 48 35.941 21.664 30.306 1.00 1.00 H new ATOM 0 HD21 LEU A 48 36.027 20.754 27.376 1.00 1.00 H new ATOM 0 HD22 LEU A 48 36.519 19.760 28.768 1.00 1.00 H new ATOM 0 HD23 LEU A 48 35.300 19.149 27.624 1.00 1.00 H new ATOM 702 N VAL A 49 33.994 19.368 33.121 1.00 1.00 N ATOM 703 CA VAL A 49 33.604 19.885 34.427 1.00 1.00 C ATOM 704 C VAL A 49 34.826 20.037 35.327 1.00 1.00 C ATOM 705 O VAL A 49 34.840 20.866 36.236 1.00 1.00 O ATOM 706 CB VAL A 49 32.601 18.938 35.085 1.00 1.00 C ATOM 707 CG1 VAL A 49 31.857 19.676 36.199 1.00 1.00 C ATOM 708 CG2 VAL A 49 31.596 18.453 34.037 1.00 1.00 C ATOM 0 H VAL A 49 33.531 18.500 32.852 1.00 1.00 H new ATOM 0 HA VAL A 49 33.143 20.863 34.288 1.00 1.00 H new ATOM 0 HB VAL A 49 33.131 18.083 35.506 1.00 1.00 H new ATOM 0 HG11 VAL A 49 31.142 19.001 36.668 1.00 1.00 H new ATOM 0 HG12 VAL A 49 32.571 20.024 36.945 1.00 1.00 H new ATOM 0 HG13 VAL A 49 31.327 20.531 35.778 1.00 1.00 H new ATOM 0 HG21 VAL A 49 30.880 17.777 34.505 1.00 1.00 H new ATOM 0 HG22 VAL A 49 31.067 19.308 33.617 1.00 1.00 H new ATOM 0 HG23 VAL A 49 32.125 17.927 33.242 1.00 1.00 H new ATOM 718 N LEU A 50 35.847 19.227 35.069 1.00 1.00 N ATOM 719 CA LEU A 50 37.067 19.277 35.864 1.00 1.00 C ATOM 720 C LEU A 50 37.979 20.395 35.370 1.00 1.00 C ATOM 721 O LEU A 50 38.630 21.073 36.164 1.00 1.00 O ATOM 722 CB LEU A 50 37.803 17.936 35.777 1.00 1.00 C ATOM 723 CG LEU A 50 37.124 16.901 36.685 1.00 1.00 C ATOM 724 CD1 LEU A 50 37.328 17.266 38.162 1.00 1.00 C ATOM 725 CD2 LEU A 50 35.625 16.859 36.379 1.00 1.00 C ATOM 0 H LEU A 50 35.854 18.533 34.321 1.00 1.00 H new ATOM 0 HA LEU A 50 36.797 19.475 36.901 1.00 1.00 H new ATOM 0 HB2 LEU A 50 37.806 17.581 34.747 1.00 1.00 H new ATOM 0 HB3 LEU A 50 38.844 18.064 36.074 1.00 1.00 H new ATOM 0 HG LEU A 50 37.570 15.925 36.496 1.00 1.00 H new ATOM 0 HD11 LEU A 50 36.840 16.522 38.791 1.00 1.00 H new ATOM 0 HD12 LEU A 50 38.394 17.289 38.387 1.00 1.00 H new ATOM 0 HD13 LEU A 50 36.895 18.247 38.358 1.00 1.00 H new ATOM 0 HD21 LEU A 50 35.143 16.124 37.024 1.00 1.00 H new ATOM 0 HD22 LEU A 50 35.189 17.842 36.559 1.00 1.00 H new ATOM 0 HD23 LEU A 50 35.474 16.581 35.336 1.00 1.00 H new ATOM 737 N TRP A 51 38.018 20.583 34.055 1.00 1.00 N ATOM 738 CA TRP A 51 38.852 21.625 33.468 1.00 1.00 C ATOM 739 C TRP A 51 38.715 22.922 34.259 1.00 1.00 C ATOM 740 O TRP A 51 39.686 23.652 34.446 1.00 1.00 O ATOM 741 CB TRP A 51 38.447 21.862 32.012 1.00 1.00 C ATOM 742 CG TRP A 51 38.118 23.307 31.811 1.00 1.00 C ATOM 743 CD1 TRP A 51 36.967 23.904 32.195 1.00 1.00 C ATOM 744 CD2 TRP A 51 38.928 24.344 31.184 1.00 1.00 C ATOM 745 NE1 TRP A 51 37.017 25.241 31.844 1.00 1.00 N ATOM 746 CE2 TRP A 51 38.205 25.561 31.218 1.00 1.00 C ATOM 747 CE3 TRP A 51 40.205 24.348 30.595 1.00 1.00 C ATOM 748 CZ2 TRP A 51 38.732 26.739 30.686 1.00 1.00 C ATOM 749 CZ3 TRP A 51 40.737 25.532 30.059 1.00 1.00 C ATOM 750 CH2 TRP A 51 40.002 26.724 30.104 1.00 1.00 C ATOM 0 H TRP A 51 37.487 20.032 33.381 1.00 1.00 H new ATOM 0 HA TRP A 51 39.892 21.299 33.502 1.00 1.00 H new ATOM 0 HB2 TRP A 51 39.258 21.567 31.346 1.00 1.00 H new ATOM 0 HB3 TRP A 51 37.586 21.244 31.758 1.00 1.00 H new ATOM 0 HD1 TRP A 51 36.143 23.416 32.694 1.00 1.00 H new ATOM 0 HE1 TRP A 51 36.268 25.909 32.026 1.00 1.00 H new ATOM 0 HE3 TRP A 51 40.780 23.435 30.555 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 38.162 27.656 30.724 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 41.719 25.524 29.609 1.00 1.00 H new ATOM 0 HH2 TRP A 51 40.417 27.631 29.689 1.00 1.00 H new ATOM 761 N THR A 52 37.501 23.199 34.724 1.00 1.00 N ATOM 762 CA THR A 52 37.251 24.410 35.497 1.00 1.00 C ATOM 763 C THR A 52 37.880 24.297 36.883 1.00 1.00 C ATOM 764 O THR A 52 38.257 25.301 37.488 1.00 1.00 O ATOM 765 CB THR A 52 35.744 24.638 35.633 1.00 1.00 C ATOM 766 OG1 THR A 52 35.253 25.260 34.454 1.00 1.00 O ATOM 767 CG2 THR A 52 35.468 25.537 36.839 1.00 1.00 C ATOM 0 H THR A 52 36.682 22.608 34.581 1.00 1.00 H new ATOM 0 HA THR A 52 37.700 25.255 34.975 1.00 1.00 H new ATOM 0 HB THR A 52 35.243 23.680 35.775 1.00 1.00 H new ATOM 0 HG1 THR A 52 35.772 24.953 33.682 1.00 1.00 H new ATOM 0 HG21 THR A 52 34.394 25.698 36.934 1.00 1.00 H new ATOM 0 HG22 THR A 52 35.845 25.059 37.743 1.00 1.00 H new ATOM 0 HG23 THR A 52 35.968 26.496 36.700 1.00 1.00 H new ATOM 775 N VAL A 53 37.988 23.069 37.379 1.00 1.00 N ATOM 776 CA VAL A 53 38.570 22.834 38.695 1.00 1.00 C ATOM 777 C VAL A 53 40.029 22.409 38.571 1.00 1.00 C ATOM 778 O VAL A 53 40.746 22.320 39.568 1.00 1.00 O ATOM 779 CB VAL A 53 37.784 21.744 39.424 1.00 1.00 C ATOM 780 CG1 VAL A 53 37.969 21.903 40.934 1.00 1.00 C ATOM 781 CG2 VAL A 53 36.299 21.869 39.077 1.00 1.00 C ATOM 0 H VAL A 53 37.682 22.226 36.893 1.00 1.00 H new ATOM 0 HA VAL A 53 38.521 23.763 39.262 1.00 1.00 H new ATOM 0 HB VAL A 53 38.150 20.765 39.115 1.00 1.00 H new ATOM 0 HG11 VAL A 53 37.408 21.126 41.453 1.00 1.00 H new ATOM 0 HG12 VAL A 53 39.027 21.815 41.182 1.00 1.00 H new ATOM 0 HG13 VAL A 53 37.604 22.882 41.244 1.00 1.00 H new ATOM 0 HG21 VAL A 53 35.737 21.092 39.596 1.00 1.00 H new ATOM 0 HG22 VAL A 53 35.934 22.849 39.386 1.00 1.00 H new ATOM 0 HG23 VAL A 53 36.166 21.755 38.001 1.00 1.00 H new ATOM 791 N PHE A 54 40.459 22.140 37.343 1.00 1.00 N ATOM 792 CA PHE A 54 41.834 21.719 37.103 1.00 1.00 C ATOM 793 C PHE A 54 42.675 22.881 36.588 1.00 1.00 C ATOM 794 O PHE A 54 43.898 22.882 36.724 1.00 1.00 O ATOM 795 CB PHE A 54 41.853 20.579 36.083 1.00 1.00 C ATOM 796 CG PHE A 54 43.255 20.025 35.973 1.00 1.00 C ATOM 797 CD1 PHE A 54 43.687 19.033 36.861 1.00 1.00 C ATOM 798 CD2 PHE A 54 44.120 20.504 34.983 1.00 1.00 C ATOM 799 CE1 PHE A 54 44.985 18.518 36.758 1.00 1.00 C ATOM 800 CE2 PHE A 54 45.419 19.991 34.881 1.00 1.00 C ATOM 801 CZ PHE A 54 45.851 18.998 35.768 1.00 1.00 C ATOM 0 H PHE A 54 39.881 22.205 36.505 1.00 1.00 H new ATOM 0 HA PHE A 54 42.259 21.375 38.046 1.00 1.00 H new ATOM 0 HB2 PHE A 54 41.163 19.793 36.388 1.00 1.00 H new ATOM 0 HB3 PHE A 54 41.516 20.940 35.111 1.00 1.00 H new ATOM 0 HD1 PHE A 54 43.019 18.665 37.626 1.00 1.00 H new ATOM 0 HD2 PHE A 54 43.786 21.269 34.298 1.00 1.00 H new ATOM 0 HE1 PHE A 54 45.318 17.751 37.442 1.00 1.00 H new ATOM 0 HE2 PHE A 54 46.088 20.361 34.118 1.00 1.00 H new ATOM 0 HZ PHE A 54 46.853 18.602 35.689 1.00 1.00 H new ATOM 811 N ARG A 55 42.014 23.870 35.995 1.00 1.00 N ATOM 812 CA ARG A 55 42.716 25.033 35.465 1.00 1.00 C ATOM 813 C ARG A 55 42.775 26.146 36.507 1.00 1.00 C ATOM 814 O ARG A 55 43.820 26.763 36.710 1.00 1.00 O ATOM 815 CB ARG A 55 42.012 25.544 34.209 1.00 1.00 C ATOM 816 CG ARG A 55 43.004 26.325 33.346 1.00 1.00 C ATOM 817 CD ARG A 55 42.276 27.462 32.632 1.00 1.00 C ATOM 818 NE ARG A 55 42.155 28.617 33.515 1.00 1.00 N ATOM 819 CZ ARG A 55 41.324 29.615 33.232 1.00 1.00 C ATOM 820 NH1 ARG A 55 40.601 29.573 32.147 1.00 1.00 N ATOM 821 NH2 ARG A 55 41.233 30.636 34.039 1.00 1.00 N ATOM 0 H ARG A 55 41.002 23.890 35.870 1.00 1.00 H new ATOM 0 HA ARG A 55 43.733 24.733 35.212 1.00 1.00 H new ATOM 0 HB2 ARG A 55 41.603 24.707 33.643 1.00 1.00 H new ATOM 0 HB3 ARG A 55 41.173 26.183 34.485 1.00 1.00 H new ATOM 0 HG2 ARG A 55 43.805 26.726 33.967 1.00 1.00 H new ATOM 0 HG3 ARG A 55 43.468 25.661 32.616 1.00 1.00 H new ATOM 0 HD2 ARG A 55 42.819 27.741 31.729 1.00 1.00 H new ATOM 0 HD3 ARG A 55 41.286 27.130 32.319 1.00 1.00 H new ATOM 0 HE ARG A 55 42.718 28.659 34.364 1.00 1.00 H new ATOM 0 HH11 ARG A 55 40.674 28.775 31.516 1.00 1.00 H new ATOM 0 HH12 ARG A 55 39.963 30.339 31.929 1.00 1.00 H new ATOM 0 HH21 ARG A 55 41.799 30.668 34.887 1.00 1.00 H new ATOM 0 HH22 ARG A 55 40.595 31.402 33.822 1.00 1.00 H new ATOM 835 N LYS A 56 41.647 26.395 37.163 1.00 1.00 N ATOM 836 CA LYS A 56 41.582 27.438 38.182 1.00 1.00 C ATOM 837 C LYS A 56 42.833 27.414 39.054 1.00 1.00 C ATOM 838 O LYS A 56 43.581 28.389 39.109 1.00 1.00 O ATOM 839 CB LYS A 56 40.344 27.234 39.058 1.00 1.00 C ATOM 840 CG LYS A 56 39.117 27.823 38.357 1.00 1.00 C ATOM 841 CD LYS A 56 39.008 29.317 38.672 1.00 1.00 C ATOM 842 CE LYS A 56 38.092 29.522 39.880 1.00 1.00 C ATOM 843 NZ LYS A 56 38.380 28.479 40.905 1.00 1.00 N ATOM 0 H LYS A 56 40.772 25.894 37.010 1.00 1.00 H new ATOM 0 HA LYS A 56 41.520 28.405 37.683 1.00 1.00 H new ATOM 0 HB2 LYS A 56 40.192 26.172 39.248 1.00 1.00 H new ATOM 0 HB3 LYS A 56 40.488 27.714 40.026 1.00 1.00 H new ATOM 0 HG2 LYS A 56 39.195 27.674 37.280 1.00 1.00 H new ATOM 0 HG3 LYS A 56 38.216 27.306 38.686 1.00 1.00 H new ATOM 0 HD2 LYS A 56 39.996 29.728 38.878 1.00 1.00 H new ATOM 0 HD3 LYS A 56 38.613 29.853 37.809 1.00 1.00 H new ATOM 0 HE2 LYS A 56 38.247 30.515 40.303 1.00 1.00 H new ATOM 0 HE3 LYS A 56 37.048 29.466 39.572 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 37.757 28.618 41.726 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 38.211 27.537 40.498 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 39.373 28.553 41.207 1.00 1.00 H new ATOM 857 N LYS A 57 43.055 26.292 39.731 1.00 1.00 N ATOM 858 CA LYS A 57 44.219 26.151 40.597 1.00 1.00 C ATOM 859 C LYS A 57 45.489 25.997 39.767 1.00 1.00 C ATOM 860 O LYS A 57 46.285 25.085 39.995 1.00 1.00 O ATOM 861 CB LYS A 57 44.051 24.932 41.507 1.00 1.00 C ATOM 862 CG LYS A 57 42.821 25.125 42.397 1.00 1.00 C ATOM 863 CD LYS A 57 42.037 23.814 42.477 1.00 1.00 C ATOM 864 CE LYS A 57 41.049 23.880 43.642 1.00 1.00 C ATOM 865 NZ LYS A 57 40.283 22.602 43.717 1.00 1.00 N ATOM 0 H LYS A 57 42.449 25.473 39.697 1.00 1.00 H new ATOM 0 HA LYS A 57 44.304 27.050 41.208 1.00 1.00 H new ATOM 0 HB2 LYS A 57 43.940 24.029 40.906 1.00 1.00 H new ATOM 0 HB3 LYS A 57 44.941 24.799 42.122 1.00 1.00 H new ATOM 0 HG2 LYS A 57 43.127 25.439 43.395 1.00 1.00 H new ATOM 0 HG3 LYS A 57 42.188 25.915 41.994 1.00 1.00 H new ATOM 0 HD2 LYS A 57 41.503 23.640 41.543 1.00 1.00 H new ATOM 0 HD3 LYS A 57 42.721 22.977 42.614 1.00 1.00 H new ATOM 0 HE2 LYS A 57 41.583 24.052 44.577 1.00 1.00 H new ATOM 0 HE3 LYS A 57 40.366 24.719 43.507 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 40.017 22.414 44.705 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 39.424 22.678 43.136 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 40.873 21.822 43.363 1.00 1.00 H new ATOM 879 N GLY A 58 45.672 26.893 38.802 1.00 1.00 N ATOM 880 CA GLY A 58 46.849 26.846 37.942 1.00 1.00 C ATOM 881 C GLY A 58 48.117 27.128 38.740 1.00 1.00 C ATOM 882 O GLY A 58 48.354 26.519 39.783 1.00 1.00 O ATOM 0 H GLY A 58 45.026 27.655 38.597 1.00 1.00 H new ATOM 0 HA2 GLY A 58 46.921 25.866 37.471 1.00 1.00 H new ATOM 0 HA3 GLY A 58 46.748 27.578 37.141 1.00 1.00 H new