USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -20:sc= 0.479 USER MOD Single : A 38 SER OG : rot 79:sc= 0.376 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 1.19 K(o=1.2,f=-3.9!) USER MOD Single : A 44 SER OG : rot -1:sc= 0.675 USER MOD Single : A 48 ASN : amide:sc= -0.162 K(o=-0.16,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.450 -1.270 5.142 1.00 1.00 N ATOM 351 CA PRO A 26 40.582 -1.765 4.295 1.00 1.00 C ATOM 352 C PRO A 26 40.962 -0.812 3.166 1.00 1.00 C ATOM 353 O PRO A 26 42.107 -0.811 2.710 1.00 1.00 O ATOM 354 CB PRO A 26 40.064 -3.088 3.714 1.00 1.00 C ATOM 355 CG PRO A 26 38.976 -3.522 4.632 1.00 1.00 C ATOM 356 CD PRO A 26 38.335 -2.238 5.145 1.00 1.00 C ATOM 0 HA PRO A 26 41.490 -1.865 4.890 1.00 1.00 H new ATOM 0 HB2 PRO A 26 39.691 -2.952 2.699 1.00 1.00 H new ATOM 0 HB3 PRO A 26 40.858 -3.833 3.665 1.00 1.00 H new ATOM 0 HG2 PRO A 26 38.247 -4.142 4.110 1.00 1.00 H new ATOM 0 HG3 PRO A 26 39.372 -4.118 5.454 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.519 -1.912 4.500 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.920 -2.368 6.144 1.00 1.00 H new ATOM 364 N VAL A 27 40.018 0.016 2.730 1.00 1.00 N ATOM 365 CA VAL A 27 40.315 0.971 1.673 1.00 1.00 C ATOM 366 C VAL A 27 41.353 1.970 2.165 1.00 1.00 C ATOM 367 O VAL A 27 42.315 2.278 1.467 1.00 1.00 O ATOM 368 CB VAL A 27 39.048 1.716 1.249 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.425 2.884 0.336 1.00 1.00 C ATOM 370 CG2 VAL A 27 38.134 0.765 0.479 1.00 1.00 C ATOM 0 H VAL A 27 39.062 0.045 3.084 1.00 1.00 H new ATOM 0 HA VAL A 27 40.706 0.428 0.812 1.00 1.00 H new ATOM 0 HB VAL A 27 38.535 2.089 2.136 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.523 3.415 0.033 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.085 3.566 0.872 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.936 2.504 -0.549 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.231 1.294 0.176 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.654 0.398 -0.406 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.865 -0.077 1.117 1.00 1.00 H new ATOM 380 N LEU A 28 41.153 2.457 3.382 1.00 1.00 N ATOM 381 CA LEU A 28 42.082 3.413 3.968 1.00 1.00 C ATOM 382 C LEU A 28 43.452 2.767 4.134 1.00 1.00 C ATOM 383 O LEU A 28 44.480 3.386 3.859 1.00 1.00 O ATOM 384 CB LEU A 28 41.564 3.883 5.328 1.00 1.00 C ATOM 385 CG LEU A 28 40.316 4.759 5.136 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.667 5.027 6.498 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.692 6.095 4.480 1.00 1.00 C ATOM 0 H LEU A 28 40.363 2.209 3.978 1.00 1.00 H new ATOM 0 HA LEU A 28 42.168 4.274 3.305 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.323 3.023 5.953 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.339 4.447 5.847 1.00 1.00 H new ATOM 0 HG LEU A 28 39.615 4.233 4.487 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.782 5.648 6.363 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.380 4.081 6.957 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.377 5.543 7.144 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.796 6.702 4.352 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.402 6.625 5.115 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.146 5.908 3.507 1.00 1.00 H new ATOM 399 N GLN A 29 43.453 1.516 4.580 1.00 1.00 N ATOM 400 CA GLN A 29 44.703 0.786 4.769 1.00 1.00 C ATOM 401 C GLN A 29 45.411 0.574 3.424 1.00 1.00 C ATOM 402 O GLN A 29 46.639 0.726 3.320 1.00 1.00 O ATOM 403 CB GLN A 29 44.418 -0.574 5.410 1.00 1.00 C ATOM 404 CG GLN A 29 43.923 -0.373 6.840 1.00 1.00 C ATOM 405 CD GLN A 29 43.581 -1.720 7.457 1.00 1.00 C ATOM 406 OE1 GLN A 29 43.789 -2.762 6.835 1.00 1.00 O ATOM 407 NE2 GLN A 29 43.067 -1.757 8.655 1.00 1.00 N ATOM 0 H GLN A 29 42.612 0.989 4.816 1.00 1.00 H new ATOM 0 HA GLN A 29 45.350 1.372 5.422 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.670 -1.112 4.828 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.321 -1.184 5.410 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.689 0.126 7.434 1.00 1.00 H new ATOM 0 HG3 GLN A 29 43.045 0.273 6.844 1.00 1.00 H new ATOM 0 HE21 GLN A 29 42.898 -0.890 9.164 1.00 1.00 H new ATOM 0 HE22 GLN A 29 42.835 -2.653 9.083 1.00 1.00 H new ATOM 416 N GLU A 30 44.641 0.240 2.388 1.00 1.00 N ATOM 417 CA GLU A 30 45.242 0.033 1.067 1.00 1.00 C ATOM 418 C GLU A 30 45.823 1.355 0.552 1.00 1.00 C ATOM 419 O GLU A 30 46.944 1.368 0.026 1.00 1.00 O ATOM 420 CB GLU A 30 44.192 -0.510 0.082 1.00 1.00 C ATOM 421 CG GLU A 30 44.847 -0.826 -1.272 1.00 1.00 C ATOM 422 CD GLU A 30 43.810 -1.421 -2.225 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.637 -1.348 -1.902 1.00 1.00 O ATOM 424 OE2 GLU A 30 44.202 -1.936 -3.262 1.00 1.00 O ATOM 0 H GLU A 30 43.630 0.110 2.431 1.00 1.00 H new ATOM 0 HA GLU A 30 46.045 -0.699 1.151 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.731 -1.410 0.490 1.00 1.00 H new ATOM 0 HB3 GLU A 30 43.396 0.223 -0.053 1.00 1.00 H new ATOM 0 HG2 GLU A 30 45.270 0.082 -1.702 1.00 1.00 H new ATOM 0 HG3 GLU A 30 45.670 -1.527 -1.133 1.00 1.00 H new ATOM 431 N ILE A 31 45.104 2.470 0.733 1.00 1.00 N ATOM 432 CA ILE A 31 45.621 3.776 0.285 1.00 1.00 C ATOM 433 C ILE A 31 46.897 4.122 1.081 1.00 1.00 C ATOM 434 O ILE A 31 47.892 4.606 0.509 1.00 1.00 O ATOM 435 CB ILE A 31 44.569 4.854 0.511 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.369 4.578 -0.407 1.00 1.00 C ATOM 437 CG2 ILE A 31 45.180 6.210 0.166 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.189 5.475 -0.016 1.00 1.00 C ATOM 0 H ILE A 31 44.185 2.500 1.175 1.00 1.00 H new ATOM 0 HA ILE A 31 45.857 3.725 -0.778 1.00 1.00 H new ATOM 0 HB ILE A 31 44.238 4.853 1.550 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.646 4.760 -1.445 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.079 3.530 -0.334 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.439 6.994 0.323 1.00 1.00 H new ATOM 0 HG22 ILE A 31 46.043 6.394 0.806 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.495 6.212 -0.877 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.344 5.271 -0.673 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.904 5.271 1.016 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.480 6.521 -0.113 1.00 1.00 H new ATOM 450 N TYR A 32 46.877 3.882 2.397 1.00 1.00 N ATOM 451 CA TYR A 32 48.062 4.192 3.219 1.00 1.00 C ATOM 452 C TYR A 32 49.267 3.372 2.736 1.00 1.00 C ATOM 453 O TYR A 32 50.369 3.906 2.572 1.00 1.00 O ATOM 454 CB TYR A 32 47.805 3.904 4.701 1.00 1.00 C ATOM 455 CG TYR A 32 49.072 4.148 5.498 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.455 5.456 5.826 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.864 3.066 5.912 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.624 5.684 6.566 1.00 1.00 C ATOM 459 CE2 TYR A 32 51.032 3.297 6.652 1.00 1.00 C ATOM 460 CZ TYR A 32 51.410 4.605 6.977 1.00 1.00 C ATOM 461 OH TYR A 32 52.565 4.826 7.705 1.00 1.00 O ATOM 0 H TYR A 32 46.086 3.488 2.906 1.00 1.00 H new ATOM 0 HA TYR A 32 48.275 5.255 3.110 1.00 1.00 H new ATOM 0 HB2 TYR A 32 47.003 4.542 5.071 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.477 2.873 4.829 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.848 6.291 5.508 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.574 2.056 5.661 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.916 6.693 6.818 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.641 2.464 6.972 1.00 1.00 H new ATOM 0 HH TYR A 32 52.991 3.968 7.911 1.00 1.00 H new ATOM 471 N LEU A 33 49.052 2.080 2.509 1.00 1.00 N ATOM 472 CA LEU A 33 50.136 1.207 2.045 1.00 1.00 C ATOM 473 C LEU A 33 50.632 1.657 0.669 1.00 1.00 C ATOM 474 O LEU A 33 51.842 1.672 0.401 1.00 1.00 O ATOM 475 CB LEU A 33 49.656 -0.255 1.981 1.00 1.00 C ATOM 476 CG LEU A 33 50.802 -1.193 1.571 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.952 -1.113 2.582 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.271 -2.630 1.520 1.00 1.00 C ATOM 0 H LEU A 33 48.153 1.615 2.635 1.00 1.00 H new ATOM 0 HA LEU A 33 50.961 1.275 2.754 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.265 -0.556 2.953 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.837 -0.342 1.267 1.00 1.00 H new ATOM 0 HG LEU A 33 51.177 -0.892 0.593 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.754 -1.784 2.275 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.330 -0.091 2.623 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.591 -1.407 3.568 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.076 -3.305 1.230 1.00 1.00 H new ATOM 0 HD22 LEU A 33 49.895 -2.914 2.503 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.463 -2.694 0.791 1.00 1.00 H new ATOM 490 N SER A 34 49.695 2.025 -0.199 1.00 1.00 N ATOM 491 CA SER A 34 50.067 2.471 -1.543 1.00 1.00 C ATOM 492 C SER A 34 50.809 3.813 -1.478 1.00 1.00 C ATOM 493 O SER A 34 51.714 4.081 -2.272 1.00 1.00 O ATOM 494 CB SER A 34 48.829 2.620 -2.430 1.00 1.00 C ATOM 495 OG SER A 34 47.968 3.593 -1.872 1.00 1.00 O ATOM 0 H SER A 34 48.693 2.025 -0.006 1.00 1.00 H new ATOM 0 HA SER A 34 50.724 1.715 -1.974 1.00 1.00 H new ATOM 0 HB2 SER A 34 49.123 2.913 -3.438 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.311 1.665 -2.514 1.00 1.00 H new ATOM 0 HG SER A 34 48.183 3.714 -0.924 1.00 1.00 H new ATOM 501 N GLY A 35 50.414 4.662 -0.537 1.00 1.00 N ATOM 502 CA GLY A 35 51.053 5.967 -0.392 1.00 1.00 C ATOM 503 C GLY A 35 52.494 5.806 0.077 1.00 1.00 C ATOM 504 O GLY A 35 53.377 6.532 -0.365 1.00 1.00 O ATOM 0 H GLY A 35 49.665 4.476 0.130 1.00 1.00 H new ATOM 0 HA2 GLY A 35 51.031 6.497 -1.344 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.497 6.573 0.323 1.00 1.00 H new ATOM 508 N LEU A 36 52.744 4.853 0.972 1.00 1.00 N ATOM 509 CA LEU A 36 54.090 4.636 1.479 1.00 1.00 C ATOM 510 C LEU A 36 55.029 4.246 0.342 1.00 1.00 C ATOM 511 O LEU A 36 56.156 4.742 0.272 1.00 1.00 O ATOM 512 CB LEU A 36 54.077 3.537 2.553 1.00 1.00 C ATOM 513 CG LEU A 36 55.499 3.281 3.083 1.00 1.00 C ATOM 514 CD1 LEU A 36 56.088 4.575 3.657 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.434 2.219 4.184 1.00 1.00 C ATOM 0 H LEU A 36 52.037 4.226 1.356 1.00 1.00 H new ATOM 0 HA LEU A 36 54.449 5.563 1.925 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.424 3.832 3.375 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.668 2.617 2.135 1.00 1.00 H new ATOM 0 HG LEU A 36 56.134 2.936 2.267 1.00 1.00 H new ATOM 0 HD11 LEU A 36 57.094 4.383 4.029 1.00 1.00 H new ATOM 0 HD12 LEU A 36 56.129 5.334 2.876 1.00 1.00 H new ATOM 0 HD13 LEU A 36 55.460 4.929 4.475 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.437 2.030 4.567 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.797 2.574 4.994 1.00 1.00 H new ATOM 0 HD23 LEU A 36 55.022 1.296 3.776 1.00 1.00 H new ATOM 527 N ARG A 37 54.570 3.374 -0.553 1.00 1.00 N ATOM 528 CA ARG A 37 55.410 2.956 -1.673 1.00 1.00 C ATOM 529 C ARG A 37 55.731 4.146 -2.579 1.00 1.00 C ATOM 530 O ARG A 37 56.870 4.308 -3.018 1.00 1.00 O ATOM 531 CB ARG A 37 54.700 1.866 -2.481 1.00 1.00 C ATOM 532 CG ARG A 37 54.669 0.571 -1.665 1.00 1.00 C ATOM 533 CD ARG A 37 53.927 -0.509 -2.457 1.00 1.00 C ATOM 534 NE ARG A 37 52.513 -0.172 -2.561 1.00 1.00 N ATOM 535 CZ ARG A 37 51.666 -0.944 -3.235 1.00 1.00 C ATOM 536 NH1 ARG A 37 52.098 -2.017 -3.836 1.00 1.00 N ATOM 537 NH2 ARG A 37 50.400 -0.625 -3.300 1.00 1.00 N ATOM 0 H ARG A 37 53.642 2.951 -0.528 1.00 1.00 H new ATOM 0 HA ARG A 37 56.344 2.559 -1.275 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.685 2.180 -2.724 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.218 1.702 -3.426 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.685 0.243 -1.444 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.174 0.742 -0.709 1.00 1.00 H new ATOM 0 HD2 ARG A 37 54.360 -0.603 -3.453 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.043 -1.475 -1.966 1.00 1.00 H new ATOM 0 HE ARG A 37 52.166 0.673 -2.108 1.00 1.00 H new ATOM 0 HH11 ARG A 37 53.086 -2.265 -3.789 1.00 1.00 H new ATOM 0 HH12 ARG A 37 51.448 -2.609 -4.353 1.00 1.00 H new ATOM 0 HH21 ARG A 37 50.062 0.217 -2.834 1.00 1.00 H new ATOM 0 HH22 ARG A 37 49.751 -1.218 -3.817 1.00 1.00 H new ATOM 551 N SER A 38 54.726 4.990 -2.823 1.00 1.00 N ATOM 552 CA SER A 38 54.900 6.191 -3.639 1.00 1.00 C ATOM 553 C SER A 38 55.726 7.247 -2.912 1.00 1.00 C ATOM 554 O SER A 38 56.509 7.975 -3.526 1.00 1.00 O ATOM 555 CB SER A 38 53.535 6.775 -4.004 1.00 1.00 C ATOM 556 OG SER A 38 52.737 5.755 -4.593 1.00 1.00 O ATOM 0 H SER A 38 53.780 4.862 -2.465 1.00 1.00 H new ATOM 0 HA SER A 38 55.435 5.903 -4.544 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.045 7.170 -3.114 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.655 7.607 -4.698 1.00 1.00 H new ATOM 0 HG SER A 38 52.376 5.175 -3.890 1.00 1.00 H new ATOM 562 N TRP A 39 55.532 7.331 -1.602 1.00 1.00 N ATOM 563 CA TRP A 39 56.237 8.309 -0.781 1.00 1.00 C ATOM 564 C TRP A 39 57.750 8.144 -0.870 1.00 1.00 C ATOM 565 O TRP A 39 58.475 9.132 -0.869 1.00 1.00 O ATOM 566 CB TRP A 39 55.803 8.168 0.682 1.00 1.00 C ATOM 567 CG TRP A 39 54.412 8.705 0.882 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.557 9.097 -0.099 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.709 8.929 2.141 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.378 9.528 0.480 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.425 9.450 1.858 1.00 1.00 C ATOM 572 CE3 TRP A 39 54.059 8.727 3.488 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.521 9.761 2.875 1.00 1.00 C ATOM 574 CZ3 TRP A 39 53.152 9.040 4.514 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.885 9.556 4.208 1.00 1.00 C ATOM 0 H TRP A 39 54.890 6.732 -1.083 1.00 1.00 H new ATOM 0 HA TRP A 39 55.980 9.298 -1.160 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.838 7.119 0.977 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.500 8.704 1.326 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.765 9.075 -1.159 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.571 9.863 -0.047 1.00 1.00 H new ATOM 0 HE3 TRP A 39 55.032 8.328 3.735 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.546 10.158 2.633 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 53.433 8.882 5.545 1.00 1.00 H new ATOM 0 HH2 TRP A 39 51.192 9.795 5.001 1.00 1.00 H new ATOM 586 N LYS A 40 58.244 6.916 -0.946 1.00 1.00 N ATOM 587 CA LYS A 40 59.689 6.721 -1.008 1.00 1.00 C ATOM 588 C LYS A 40 60.262 7.455 -2.214 1.00 1.00 C ATOM 589 O LYS A 40 61.317 8.077 -2.099 1.00 1.00 O ATOM 590 CB LYS A 40 60.021 5.231 -1.106 1.00 1.00 C ATOM 591 CG LYS A 40 59.643 4.541 0.203 1.00 1.00 C ATOM 592 CD LYS A 40 59.955 3.044 0.099 1.00 1.00 C ATOM 593 CE LYS A 40 59.583 2.356 1.414 1.00 1.00 C ATOM 594 NZ LYS A 40 59.873 0.896 1.323 1.00 1.00 N ATOM 0 H LYS A 40 57.687 6.062 -0.966 1.00 1.00 H new ATOM 0 HA LYS A 40 60.134 7.123 -0.097 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.479 4.780 -1.937 1.00 1.00 H new ATOM 0 HB3 LYS A 40 61.084 5.096 -1.308 1.00 1.00 H new ATOM 0 HG2 LYS A 40 60.196 4.982 1.032 1.00 1.00 H new ATOM 0 HG3 LYS A 40 58.584 4.689 0.412 1.00 1.00 H new ATOM 0 HD2 LYS A 40 59.397 2.601 -0.726 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.013 2.896 -0.115 1.00 1.00 H new ATOM 0 HE2 LYS A 40 60.146 2.797 2.237 1.00 1.00 H new ATOM 0 HE3 LYS A 40 58.526 2.513 1.630 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 59.618 0.435 2.220 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 59.317 0.479 0.549 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 60.886 0.754 1.137 1.00 1.00 H new ATOM 608 N ARG A 41 59.596 7.415 -3.356 1.00 1.00 N ATOM 609 CA ARG A 41 60.131 8.122 -4.513 1.00 1.00 C ATOM 610 C ARG A 41 60.160 9.635 -4.267 1.00 1.00 C ATOM 611 O ARG A 41 61.110 10.330 -4.627 1.00 1.00 O ATOM 612 CB ARG A 41 59.308 7.812 -5.766 1.00 1.00 C ATOM 613 CG ARG A 41 59.577 6.367 -6.202 1.00 1.00 C ATOM 614 CD ARG A 41 58.838 6.069 -7.510 1.00 1.00 C ATOM 615 NE ARG A 41 57.393 6.097 -7.316 1.00 1.00 N ATOM 616 CZ ARG A 41 56.744 5.024 -6.879 1.00 1.00 C ATOM 617 NH1 ARG A 41 57.407 3.943 -6.572 1.00 1.00 N ATOM 618 NH2 ARG A 41 55.447 5.049 -6.754 1.00 1.00 N ATOM 0 H ARG A 41 58.717 6.921 -3.508 1.00 1.00 H new ATOM 0 HA ARG A 41 61.153 7.777 -4.670 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.246 7.951 -5.562 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.571 8.501 -6.568 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.648 6.212 -6.336 1.00 1.00 H new ATOM 0 HG3 ARG A 41 59.250 5.677 -5.424 1.00 1.00 H new ATOM 0 HD2 ARG A 41 59.121 6.802 -8.266 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.138 5.091 -7.886 1.00 1.00 H new ATOM 0 HE ARG A 41 56.874 6.952 -7.519 1.00 1.00 H new ATOM 0 HH11 ARG A 41 58.422 3.923 -6.668 1.00 1.00 H new ATOM 0 HH12 ARG A 41 56.910 3.118 -6.236 1.00 1.00 H new ATOM 0 HH21 ARG A 41 54.928 5.894 -6.992 1.00 1.00 H new ATOM 0 HH22 ARG A 41 54.951 4.223 -6.418 1.00 1.00 H new ATOM 632 N HIS A 42 59.098 10.101 -3.614 1.00 1.00 N ATOM 633 CA HIS A 42 58.953 11.516 -3.255 1.00 1.00 C ATOM 634 C HIS A 42 59.874 11.898 -2.089 1.00 1.00 C ATOM 635 O HIS A 42 60.434 12.994 -2.052 1.00 1.00 O ATOM 636 CB HIS A 42 57.501 11.806 -2.872 1.00 1.00 C ATOM 637 CG HIS A 42 56.635 11.733 -4.099 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.117 10.535 -4.567 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.187 12.698 -4.967 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.396 10.808 -5.669 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.405 12.111 -5.957 1.00 1.00 N ATOM 0 H HIS A 42 58.317 9.516 -3.319 1.00 1.00 H new ATOM 0 HA HIS A 42 59.237 12.112 -4.123 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.159 11.086 -2.129 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.424 12.794 -2.418 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.257 9.614 -4.151 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.408 13.753 -4.893 1.00 1.00 H new ATOM 0 HE1 HIS A 42 54.873 10.063 -6.250 1.00 1.00 H new ATOM 649 N LEU A 43 60.033 10.967 -1.154 1.00 1.00 N ATOM 650 CA LEU A 43 60.893 11.143 0.021 1.00 1.00 C ATOM 651 C LEU A 43 62.352 10.817 -0.275 1.00 1.00 C ATOM 652 O LEU A 43 63.204 10.952 0.604 1.00 1.00 O ATOM 653 CB LEU A 43 60.399 10.313 1.212 1.00 1.00 C ATOM 654 CG LEU A 43 59.345 11.102 2.005 1.00 1.00 C ATOM 655 CD1 LEU A 43 58.164 11.489 1.110 1.00 1.00 C ATOM 656 CD2 LEU A 43 58.836 10.232 3.153 1.00 1.00 C ATOM 0 H LEU A 43 59.567 10.060 -1.187 1.00 1.00 H new ATOM 0 HA LEU A 43 60.834 12.199 0.285 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.972 9.374 0.859 1.00 1.00 H new ATOM 0 HB3 LEU A 43 61.237 10.058 1.860 1.00 1.00 H new ATOM 0 HG LEU A 43 59.804 12.013 2.388 1.00 1.00 H new ATOM 0 HD11 LEU A 43 57.432 12.046 1.694 1.00 1.00 H new ATOM 0 HD12 LEU A 43 58.519 12.109 0.287 1.00 1.00 H new ATOM 0 HD13 LEU A 43 57.699 10.587 0.711 1.00 1.00 H new ATOM 0 HD21 LEU A 43 58.087 10.783 3.722 1.00 1.00 H new ATOM 0 HD22 LEU A 43 58.389 9.323 2.750 1.00 1.00 H new ATOM 0 HD23 LEU A 43 59.668 9.969 3.807 1.00 1.00 H new ATOM 668 N SER A 44 62.646 10.325 -1.474 1.00 1.00 N ATOM 669 CA SER A 44 64.008 9.923 -1.804 1.00 1.00 C ATOM 670 C SER A 44 65.010 11.027 -1.493 1.00 1.00 C ATOM 671 O SER A 44 66.082 10.742 -0.961 1.00 1.00 O ATOM 672 CB SER A 44 64.093 9.566 -3.289 1.00 1.00 C ATOM 673 OG SER A 44 63.159 8.536 -3.583 1.00 1.00 O ATOM 0 H SER A 44 61.968 10.196 -2.225 1.00 1.00 H new ATOM 0 HA SER A 44 64.258 9.055 -1.193 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.884 10.446 -3.898 1.00 1.00 H new ATOM 0 HB3 SER A 44 65.102 9.238 -3.538 1.00 1.00 H new ATOM 0 HG SER A 44 62.692 8.274 -2.762 1.00 1.00 H new ATOM 679 N ARG A 45 64.703 12.275 -1.824 1.00 1.00 N ATOM 680 CA ARG A 45 65.669 13.334 -1.553 1.00 1.00 C ATOM 681 C ARG A 45 65.959 13.416 -0.056 1.00 1.00 C ATOM 682 O ARG A 45 67.116 13.438 0.357 1.00 1.00 O ATOM 683 CB ARG A 45 65.128 14.677 -2.056 1.00 1.00 C ATOM 684 CG ARG A 45 66.181 15.772 -1.858 1.00 1.00 C ATOM 685 CD ARG A 45 65.626 17.108 -2.356 1.00 1.00 C ATOM 686 NE ARG A 45 65.452 17.077 -3.803 1.00 1.00 N ATOM 687 CZ ARG A 45 64.970 18.127 -4.459 1.00 1.00 C ATOM 688 NH1 ARG A 45 64.657 19.214 -3.808 1.00 1.00 N ATOM 689 NH2 ARG A 45 64.821 18.074 -5.754 1.00 1.00 N ATOM 0 H ARG A 45 63.831 12.572 -2.262 1.00 1.00 H new ATOM 0 HA ARG A 45 66.597 13.105 -2.077 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.865 14.600 -3.111 1.00 1.00 H new ATOM 0 HB3 ARG A 45 64.216 14.936 -1.518 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.449 15.847 -0.804 1.00 1.00 H new ATOM 0 HG3 ARG A 45 67.091 15.519 -2.401 1.00 1.00 H new ATOM 0 HD2 ARG A 45 64.671 17.316 -1.873 1.00 1.00 H new ATOM 0 HD3 ARG A 45 66.304 17.916 -2.082 1.00 1.00 H new ATOM 0 HE ARG A 45 65.705 16.235 -4.321 1.00 1.00 H new ATOM 0 HH11 ARG A 45 64.783 19.257 -2.797 1.00 1.00 H new ATOM 0 HH12 ARG A 45 64.287 20.021 -4.311 1.00 1.00 H new ATOM 0 HH21 ARG A 45 65.074 17.227 -6.262 1.00 1.00 H new ATOM 0 HH22 ARG A 45 64.451 18.880 -6.258 1.00 1.00 H new ATOM 703 N PHE A 46 64.905 13.453 0.751 1.00 1.00 N ATOM 704 CA PHE A 46 65.043 13.524 2.199 1.00 1.00 C ATOM 705 C PHE A 46 65.758 12.296 2.748 1.00 1.00 C ATOM 706 O PHE A 46 66.637 12.402 3.601 1.00 1.00 O ATOM 707 CB PHE A 46 63.663 13.639 2.847 1.00 1.00 C ATOM 708 CG PHE A 46 63.814 13.728 4.347 1.00 1.00 C ATOM 709 CD1 PHE A 46 64.290 14.907 4.930 1.00 1.00 C ATOM 710 CD2 PHE A 46 63.476 12.633 5.155 1.00 1.00 C ATOM 711 CE1 PHE A 46 64.429 14.993 6.322 1.00 1.00 C ATOM 712 CE2 PHE A 46 63.614 12.722 6.546 1.00 1.00 C ATOM 713 CZ PHE A 46 64.092 13.901 7.129 1.00 1.00 C ATOM 0 H PHE A 46 63.939 13.435 0.423 1.00 1.00 H new ATOM 0 HA PHE A 46 65.640 14.405 2.436 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.146 14.521 2.470 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.053 12.775 2.583 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.550 15.751 4.308 1.00 1.00 H new ATOM 0 HD2 PHE A 46 63.110 11.722 4.705 1.00 1.00 H new ATOM 0 HE1 PHE A 46 64.797 15.903 6.772 1.00 1.00 H new ATOM 0 HE2 PHE A 46 63.351 11.880 7.169 1.00 1.00 H new ATOM 0 HZ PHE A 46 64.201 13.968 8.201 1.00 1.00 H new ATOM 723 N TRP A 47 65.355 11.130 2.254 1.00 1.00 N ATOM 724 CA TRP A 47 65.936 9.866 2.695 1.00 1.00 C ATOM 725 C TRP A 47 67.421 9.773 2.362 1.00 1.00 C ATOM 726 O TRP A 47 68.219 9.294 3.168 1.00 1.00 O ATOM 727 CB TRP A 47 65.199 8.698 2.041 1.00 1.00 C ATOM 728 CG TRP A 47 65.968 7.437 2.270 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.653 6.761 1.321 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.143 6.692 3.511 1.00 1.00 C ATOM 731 NE1 TRP A 47 67.236 5.648 1.899 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.952 5.562 3.248 1.00 1.00 C ATOM 733 CE3 TRP A 47 65.683 6.885 4.827 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.294 4.657 4.251 1.00 1.00 C ATOM 735 CZ3 TRP A 47 66.026 5.976 5.840 1.00 1.00 C ATOM 736 CH2 TRP A 47 66.830 4.864 5.553 1.00 1.00 C ATOM 0 H TRP A 47 64.627 11.034 1.546 1.00 1.00 H new ATOM 0 HA TRP A 47 65.829 9.819 3.779 1.00 1.00 H new ATOM 0 HB2 TRP A 47 64.196 8.607 2.458 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.084 8.878 0.972 1.00 1.00 H new ATOM 0 HD1 TRP A 47 66.732 7.044 0.282 1.00 1.00 H new ATOM 0 HE1 TRP A 47 67.807 4.972 1.391 1.00 1.00 H new ATOM 0 HE3 TRP A 47 65.062 7.738 5.059 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.913 3.802 4.024 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 65.668 6.134 6.847 1.00 1.00 H new ATOM 0 HH2 TRP A 47 67.090 4.168 6.337 1.00 1.00 H new ATOM 747 N ASN A 48 67.785 10.238 1.170 1.00 1.00 N ATOM 748 CA ASN A 48 69.177 10.206 0.742 1.00 1.00 C ATOM 749 C ASN A 48 70.035 11.073 1.657 1.00 1.00 C ATOM 750 O ASN A 48 71.148 10.694 2.019 1.00 1.00 O ATOM 751 CB ASN A 48 69.293 10.715 -0.696 1.00 1.00 C ATOM 752 CG ASN A 48 68.818 9.645 -1.673 1.00 1.00 C ATOM 753 OD1 ASN A 48 68.728 8.471 -1.315 1.00 1.00 O ATOM 754 ND2 ASN A 48 68.502 9.984 -2.893 1.00 1.00 N ATOM 0 H ASN A 48 67.140 10.638 0.489 1.00 1.00 H new ATOM 0 HA ASN A 48 69.531 9.176 0.793 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.698 11.620 -0.818 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.327 10.982 -0.913 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.180 9.275 -3.552 1.00 1.00 H new ATOM 0 HD22 ASN A 48 68.577 10.958 -3.188 1.00 1.00 H new