USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 78:sc= 1.19 USER MOD Single : A 38 SER OG : rot 75:sc= 0.226 USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= -0.0655 (180deg=-0.521) USER MOD Single : A 42 HIS : no HE2:sc= 1.13 K(o=1.1,f=-3.8!) USER MOD Single : A 44 SER OG : rot 15:sc= 0.931 USER MOD Single : A 48 ASN : amide:sc= -1.94! K(o=-1.9!,f=-0.098) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.221 -0.921 5.018 1.00 1.00 N ATOM 351 CA PRO A 26 39.974 -1.720 4.004 1.00 1.00 C ATOM 352 C PRO A 26 40.473 -0.840 2.857 1.00 1.00 C ATOM 353 O PRO A 26 41.605 -0.981 2.397 1.00 1.00 O ATOM 354 CB PRO A 26 38.950 -2.746 3.518 1.00 1.00 C ATOM 355 CG PRO A 26 37.973 -2.869 4.637 1.00 1.00 C ATOM 356 CD PRO A 26 37.891 -1.486 5.271 1.00 1.00 C ATOM 0 HA PRO A 26 40.870 -2.184 4.416 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.462 -2.414 2.602 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.423 -3.703 3.299 1.00 1.00 H new ATOM 0 HG2 PRO A 26 36.998 -3.190 4.271 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.301 -3.613 5.363 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.104 -0.882 4.819 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.675 -1.544 6.338 1.00 1.00 H new ATOM 364 N VAL A 27 39.628 0.096 2.428 1.00 1.00 N ATOM 365 CA VAL A 27 40.004 1.035 1.369 1.00 1.00 C ATOM 366 C VAL A 27 41.122 1.944 1.856 1.00 1.00 C ATOM 367 O VAL A 27 42.087 2.216 1.140 1.00 1.00 O ATOM 368 CB VAL A 27 38.797 1.884 0.975 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.245 2.996 0.028 1.00 1.00 C ATOM 370 CG2 VAL A 27 37.775 0.995 0.273 1.00 1.00 C ATOM 0 H VAL A 27 38.685 0.225 2.793 1.00 1.00 H new ATOM 0 HA VAL A 27 40.348 0.470 0.503 1.00 1.00 H new ATOM 0 HB VAL A 27 38.350 2.328 1.864 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.384 3.603 -0.254 1.00 1.00 H new ATOM 0 HG12 VAL A 27 39.983 3.624 0.527 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.687 2.556 -0.866 1.00 1.00 H new ATOM 0 HG21 VAL A 27 36.909 1.592 -0.013 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.224 0.558 -0.619 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.461 0.199 0.948 1.00 1.00 H new ATOM 380 N LEU A 28 40.959 2.411 3.080 1.00 1.00 N ATOM 381 CA LEU A 28 41.926 3.303 3.704 1.00 1.00 C ATOM 382 C LEU A 28 43.275 2.608 3.848 1.00 1.00 C ATOM 383 O LEU A 28 44.325 3.206 3.621 1.00 1.00 O ATOM 384 CB LEU A 28 41.422 3.702 5.088 1.00 1.00 C ATOM 385 CG LEU A 28 40.194 4.608 4.956 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.573 4.838 6.336 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.588 5.956 4.351 1.00 1.00 C ATOM 0 H LEU A 28 40.158 2.186 3.669 1.00 1.00 H new ATOM 0 HA LEU A 28 42.046 4.186 3.077 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.167 2.811 5.662 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.209 4.220 5.636 1.00 1.00 H new ATOM 0 HG LEU A 28 39.471 4.121 4.301 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.700 5.483 6.239 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.272 3.882 6.764 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.304 5.314 6.989 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.704 6.588 4.264 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.321 6.443 4.994 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.020 5.799 3.363 1.00 1.00 H new ATOM 399 N GLN A 29 43.241 1.345 4.251 1.00 1.00 N ATOM 400 CA GLN A 29 44.481 0.600 4.433 1.00 1.00 C ATOM 401 C GLN A 29 45.223 0.412 3.109 1.00 1.00 C ATOM 402 O GLN A 29 46.441 0.560 3.055 1.00 1.00 O ATOM 403 CB GLN A 29 44.193 -0.770 5.051 1.00 1.00 C ATOM 404 CG GLN A 29 43.724 -0.600 6.498 1.00 1.00 C ATOM 405 CD GLN A 29 43.408 -1.963 7.102 1.00 1.00 C ATOM 406 OE1 GLN A 29 42.497 -2.652 6.643 1.00 1.00 O ATOM 407 NE2 GLN A 29 44.115 -2.395 8.112 1.00 1.00 N ATOM 0 H GLN A 29 42.389 0.823 4.455 1.00 1.00 H new ATOM 0 HA GLN A 29 45.114 1.180 5.104 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.429 -1.287 4.470 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.090 -1.388 5.020 1.00 1.00 H new ATOM 0 HG2 GLN A 29 44.497 -0.103 7.084 1.00 1.00 H new ATOM 0 HG3 GLN A 29 42.840 0.036 6.531 1.00 1.00 H new ATOM 0 HE21 GLN A 29 44.869 -1.821 8.489 1.00 1.00 H new ATOM 0 HE22 GLN A 29 43.913 -3.306 8.523 1.00 1.00 H new ATOM 416 N GLU A 30 44.497 0.086 2.045 1.00 1.00 N ATOM 417 CA GLU A 30 45.117 -0.123 0.737 1.00 1.00 C ATOM 418 C GLU A 30 45.703 1.171 0.163 1.00 1.00 C ATOM 419 O GLU A 30 46.826 1.166 -0.344 1.00 1.00 O ATOM 420 CB GLU A 30 44.075 -0.692 -0.225 1.00 1.00 C ATOM 421 CG GLU A 30 43.693 -2.104 0.218 1.00 1.00 C ATOM 422 CD GLU A 30 42.580 -2.636 -0.676 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.195 -1.922 -1.591 1.00 1.00 O ATOM 424 OE2 GLU A 30 42.125 -3.743 -0.434 1.00 1.00 O ATOM 0 H GLU A 30 43.485 -0.039 2.059 1.00 1.00 H new ATOM 0 HA GLU A 30 45.942 -0.824 0.862 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.192 -0.053 -0.242 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.473 -0.712 -1.239 1.00 1.00 H new ATOM 0 HG2 GLU A 30 44.562 -2.760 0.164 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.365 -2.094 1.257 1.00 1.00 H new ATOM 431 N ILE A 31 44.971 2.283 0.238 1.00 1.00 N ATOM 432 CA ILE A 31 45.506 3.541 -0.291 1.00 1.00 C ATOM 433 C ILE A 31 46.681 4.020 0.564 1.00 1.00 C ATOM 434 O ILE A 31 47.690 4.480 0.028 1.00 1.00 O ATOM 435 CB ILE A 31 44.417 4.624 -0.355 1.00 1.00 C ATOM 436 CG1 ILE A 31 44.949 5.832 -1.130 1.00 1.00 C ATOM 437 CG2 ILE A 31 44.023 5.069 1.053 1.00 1.00 C ATOM 438 CD1 ILE A 31 43.794 6.785 -1.438 1.00 1.00 C ATOM 0 H ILE A 31 44.038 2.342 0.645 1.00 1.00 H new ATOM 0 HA ILE A 31 45.859 3.357 -1.306 1.00 1.00 H new ATOM 0 HB ILE A 31 43.541 4.212 -0.856 1.00 1.00 H new ATOM 0 HG12 ILE A 31 45.713 6.345 -0.546 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.422 5.505 -2.056 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.251 5.836 0.990 1.00 1.00 H new ATOM 0 HG22 ILE A 31 43.640 4.214 1.611 1.00 1.00 H new ATOM 0 HG23 ILE A 31 44.896 5.474 1.564 1.00 1.00 H new ATOM 0 HD11 ILE A 31 44.170 7.646 -1.990 1.00 1.00 H new ATOM 0 HD12 ILE A 31 43.046 6.268 -2.039 1.00 1.00 H new ATOM 0 HD13 ILE A 31 43.341 7.121 -0.505 1.00 1.00 H new ATOM 450 N TYR A 32 46.562 3.906 1.884 1.00 1.00 N ATOM 451 CA TYR A 32 47.646 4.338 2.763 1.00 1.00 C ATOM 452 C TYR A 32 48.914 3.534 2.461 1.00 1.00 C ATOM 453 O TYR A 32 50.001 4.100 2.340 1.00 1.00 O ATOM 454 CB TYR A 32 47.242 4.175 4.233 1.00 1.00 C ATOM 455 CG TYR A 32 48.406 4.540 5.121 1.00 1.00 C ATOM 456 CD1 TYR A 32 48.797 5.878 5.229 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.098 3.549 5.825 1.00 1.00 C ATOM 458 CE1 TYR A 32 49.877 6.227 6.043 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.181 3.897 6.639 1.00 1.00 C ATOM 460 CZ TYR A 32 50.571 5.237 6.747 1.00 1.00 C ATOM 461 OH TYR A 32 51.636 5.580 7.553 1.00 1.00 O ATOM 0 H TYR A 32 45.744 3.527 2.361 1.00 1.00 H new ATOM 0 HA TYR A 32 47.848 5.393 2.581 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.386 4.811 4.458 1.00 1.00 H new ATOM 0 HB3 TYR A 32 46.934 3.147 4.424 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.264 6.642 4.683 1.00 1.00 H new ATOM 0 HD2 TYR A 32 48.796 2.516 5.740 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.176 7.261 6.129 1.00 1.00 H new ATOM 0 HE2 TYR A 32 50.716 3.133 7.183 1.00 1.00 H new ATOM 0 HH TYR A 32 52.004 4.773 7.970 1.00 1.00 H new ATOM 471 N LEU A 33 48.771 2.220 2.321 1.00 1.00 N ATOM 472 CA LEU A 33 49.926 1.375 2.005 1.00 1.00 C ATOM 473 C LEU A 33 50.500 1.743 0.634 1.00 1.00 C ATOM 474 O LEU A 33 51.721 1.820 0.460 1.00 1.00 O ATOM 475 CB LEU A 33 49.544 -0.122 2.024 1.00 1.00 C ATOM 476 CG LEU A 33 49.679 -0.749 3.434 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.137 -1.162 3.682 1.00 1.00 C ATOM 478 CD2 LEU A 33 49.243 0.232 4.529 1.00 1.00 C ATOM 0 H LEU A 33 47.887 1.721 2.418 1.00 1.00 H new ATOM 0 HA LEU A 33 50.683 1.549 2.770 1.00 1.00 H new ATOM 0 HB2 LEU A 33 48.518 -0.237 1.675 1.00 1.00 H new ATOM 0 HB3 LEU A 33 50.180 -0.665 1.325 1.00 1.00 H new ATOM 0 HG LEU A 33 49.028 -1.622 3.473 1.00 1.00 H new ATOM 0 HD11 LEU A 33 51.227 -1.602 4.675 1.00 1.00 H new ATOM 0 HD12 LEU A 33 51.441 -1.893 2.932 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.780 -0.285 3.615 1.00 1.00 H new ATOM 0 HD21 LEU A 33 49.351 -0.241 5.505 1.00 1.00 H new ATOM 0 HD22 LEU A 33 49.867 1.125 4.487 1.00 1.00 H new ATOM 0 HD23 LEU A 33 48.201 0.511 4.374 1.00 1.00 H new ATOM 490 N SER A 34 49.609 1.984 -0.332 1.00 1.00 N ATOM 491 CA SER A 34 50.025 2.362 -1.682 1.00 1.00 C ATOM 492 C SER A 34 50.790 3.676 -1.657 1.00 1.00 C ATOM 493 O SER A 34 51.808 3.825 -2.334 1.00 1.00 O ATOM 494 CB SER A 34 48.791 2.509 -2.572 1.00 1.00 C ATOM 495 OG SER A 34 48.101 1.267 -2.609 1.00 1.00 O ATOM 0 H SER A 34 48.599 1.924 -0.203 1.00 1.00 H new ATOM 0 HA SER A 34 50.678 1.584 -2.078 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.138 3.292 -2.185 1.00 1.00 H new ATOM 0 HB3 SER A 34 49.085 2.807 -3.578 1.00 1.00 H new ATOM 0 HG SER A 34 47.591 1.151 -1.780 1.00 1.00 H new ATOM 501 N GLY A 35 50.291 4.630 -0.883 1.00 1.00 N ATOM 502 CA GLY A 35 50.934 5.930 -0.789 1.00 1.00 C ATOM 503 C GLY A 35 52.318 5.827 -0.160 1.00 1.00 C ATOM 504 O GLY A 35 53.237 6.529 -0.569 1.00 1.00 O ATOM 0 H GLY A 35 49.449 4.528 -0.316 1.00 1.00 H new ATOM 0 HA2 GLY A 35 51.017 6.368 -1.784 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.313 6.602 -0.196 1.00 1.00 H new ATOM 508 N LEU A 36 52.478 4.960 0.833 1.00 1.00 N ATOM 509 CA LEU A 36 53.766 4.804 1.490 1.00 1.00 C ATOM 510 C LEU A 36 54.805 4.321 0.494 1.00 1.00 C ATOM 511 O LEU A 36 55.942 4.797 0.493 1.00 1.00 O ATOM 512 CB LEU A 36 53.630 3.801 2.640 1.00 1.00 C ATOM 513 CG LEU A 36 54.966 3.612 3.359 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.471 4.962 3.883 1.00 1.00 C ATOM 515 CD2 LEU A 36 54.761 2.647 4.533 1.00 1.00 C ATOM 0 H LEU A 36 51.738 4.360 1.197 1.00 1.00 H new ATOM 0 HA LEU A 36 54.089 5.766 1.887 1.00 1.00 H new ATOM 0 HB2 LEU A 36 52.878 4.152 3.347 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.282 2.843 2.253 1.00 1.00 H new ATOM 0 HG LEU A 36 55.703 3.205 2.667 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.423 4.821 4.394 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.606 5.649 3.048 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.743 5.377 4.580 1.00 1.00 H new ATOM 0 HD21 LEU A 36 55.707 2.503 5.055 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.026 3.063 5.222 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.404 1.688 4.158 1.00 1.00 H new ATOM 527 N ARG A 37 54.418 3.388 -0.355 1.00 1.00 N ATOM 528 CA ARG A 37 55.338 2.869 -1.357 1.00 1.00 C ATOM 529 C ARG A 37 55.755 3.981 -2.320 1.00 1.00 C ATOM 530 O ARG A 37 56.931 4.120 -2.650 1.00 1.00 O ATOM 531 CB ARG A 37 54.681 1.739 -2.135 1.00 1.00 C ATOM 532 CG ARG A 37 55.687 1.145 -3.119 1.00 1.00 C ATOM 533 CD ARG A 37 55.006 0.036 -3.904 1.00 1.00 C ATOM 534 NE ARG A 37 55.983 -0.656 -4.725 1.00 1.00 N ATOM 535 CZ ARG A 37 55.606 -1.428 -5.734 1.00 1.00 C ATOM 536 NH1 ARG A 37 54.339 -1.586 -5.993 1.00 1.00 N ATOM 537 NH2 ARG A 37 56.500 -2.035 -6.463 1.00 1.00 N ATOM 0 H ARG A 37 53.485 2.976 -0.374 1.00 1.00 H new ATOM 0 HA ARG A 37 56.224 2.487 -0.850 1.00 1.00 H new ATOM 0 HB2 ARG A 37 54.328 0.968 -1.449 1.00 1.00 H new ATOM 0 HB3 ARG A 37 53.808 2.112 -2.671 1.00 1.00 H new ATOM 0 HG2 ARG A 37 56.054 1.917 -3.796 1.00 1.00 H new ATOM 0 HG3 ARG A 37 56.552 0.753 -2.584 1.00 1.00 H new ATOM 0 HD2 ARG A 37 54.529 -0.666 -3.220 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.219 0.453 -4.533 1.00 1.00 H new ATOM 0 HE ARG A 37 56.976 -0.546 -4.522 1.00 1.00 H new ATOM 0 HH11 ARG A 37 53.639 -1.116 -5.419 1.00 1.00 H new ATOM 0 HH12 ARG A 37 54.047 -2.180 -6.769 1.00 1.00 H new ATOM 0 HH21 ARG A 37 57.492 -1.916 -6.257 1.00 1.00 H new ATOM 0 HH22 ARG A 37 56.208 -2.629 -7.239 1.00 1.00 H new ATOM 551 N SER A 38 54.779 4.793 -2.734 1.00 1.00 N ATOM 552 CA SER A 38 55.026 5.934 -3.624 1.00 1.00 C ATOM 553 C SER A 38 55.789 7.034 -2.900 1.00 1.00 C ATOM 554 O SER A 38 56.602 7.750 -3.490 1.00 1.00 O ATOM 555 CB SER A 38 53.701 6.502 -4.128 1.00 1.00 C ATOM 556 OG SER A 38 52.939 5.465 -4.727 1.00 1.00 O ATOM 0 H SER A 38 53.802 4.681 -2.465 1.00 1.00 H new ATOM 0 HA SER A 38 55.623 5.579 -4.464 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.145 6.945 -3.302 1.00 1.00 H new ATOM 0 HB3 SER A 38 53.885 7.297 -4.851 1.00 1.00 H new ATOM 0 HG SER A 38 52.562 4.891 -4.028 1.00 1.00 H new ATOM 562 N TRP A 39 55.495 7.173 -1.618 1.00 1.00 N ATOM 563 CA TRP A 39 56.127 8.190 -0.794 1.00 1.00 C ATOM 564 C TRP A 39 57.643 8.043 -0.796 1.00 1.00 C ATOM 565 O TRP A 39 58.363 9.039 -0.804 1.00 1.00 O ATOM 566 CB TRP A 39 55.611 8.099 0.636 1.00 1.00 C ATOM 567 CG TRP A 39 56.197 9.219 1.439 1.00 1.00 C ATOM 568 CD1 TRP A 39 57.111 9.074 2.425 1.00 1.00 C ATOM 569 CD2 TRP A 39 55.929 10.650 1.335 1.00 1.00 C ATOM 570 NE1 TRP A 39 57.411 10.322 2.941 1.00 1.00 N ATOM 571 CE2 TRP A 39 56.709 11.325 2.303 1.00 1.00 C ATOM 572 CE3 TRP A 39 55.090 11.420 0.507 1.00 1.00 C ATOM 573 CZ2 TRP A 39 56.660 12.711 2.447 1.00 1.00 C ATOM 574 CZ3 TRP A 39 55.041 12.820 0.649 1.00 1.00 C ATOM 575 CH2 TRP A 39 55.823 13.463 1.619 1.00 1.00 C ATOM 0 H TRP A 39 54.819 6.591 -1.123 1.00 1.00 H new ATOM 0 HA TRP A 39 55.875 9.163 -1.215 1.00 1.00 H new ATOM 0 HB2 TRP A 39 54.523 8.157 0.648 1.00 1.00 H new ATOM 0 HB3 TRP A 39 55.884 7.139 1.074 1.00 1.00 H new ATOM 0 HD1 TRP A 39 57.537 8.138 2.755 1.00 1.00 H new ATOM 0 HE1 TRP A 39 58.072 10.482 3.702 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.481 10.934 -0.241 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 57.266 13.201 3.195 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 54.397 13.402 0.007 1.00 1.00 H new ATOM 0 HH2 TRP A 39 55.778 14.537 1.726 1.00 1.00 H new ATOM 586 N LYS A 40 58.136 6.806 -0.767 1.00 1.00 N ATOM 587 CA LYS A 40 59.579 6.584 -0.741 1.00 1.00 C ATOM 588 C LYS A 40 60.250 7.243 -1.950 1.00 1.00 C ATOM 589 O LYS A 40 61.315 7.843 -1.805 1.00 1.00 O ATOM 590 CB LYS A 40 59.888 5.083 -0.726 1.00 1.00 C ATOM 591 CG LYS A 40 61.398 4.881 -0.568 1.00 1.00 C ATOM 592 CD LYS A 40 61.723 3.383 -0.490 1.00 1.00 C ATOM 593 CE LYS A 40 63.234 3.184 -0.357 1.00 1.00 C ATOM 594 NZ LYS A 40 63.704 3.802 0.911 1.00 1.00 N ATOM 0 H LYS A 40 57.570 5.958 -0.761 1.00 1.00 H new ATOM 0 HA LYS A 40 59.976 7.037 0.168 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.357 4.598 0.093 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.542 4.619 -1.650 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.923 5.332 -1.410 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.748 5.385 0.333 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.212 2.935 0.362 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.358 2.876 -1.383 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.474 2.121 -0.367 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.747 3.635 -1.206 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.624 3.395 1.176 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.805 4.829 0.780 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.013 3.615 1.665 1.00 1.00 H new ATOM 608 N ARG A 41 59.666 7.140 -3.140 1.00 1.00 N ATOM 609 CA ARG A 41 60.293 7.757 -4.314 1.00 1.00 C ATOM 610 C ARG A 41 60.353 9.281 -4.165 1.00 1.00 C ATOM 611 O ARG A 41 61.343 9.933 -4.499 1.00 1.00 O ATOM 612 CB ARG A 41 59.506 7.397 -5.577 1.00 1.00 C ATOM 613 CG ARG A 41 59.701 5.909 -5.904 1.00 1.00 C ATOM 614 CD ARG A 41 58.887 5.540 -7.144 1.00 1.00 C ATOM 615 NE ARG A 41 57.461 5.587 -6.841 1.00 1.00 N ATOM 616 CZ ARG A 41 56.568 5.310 -7.775 1.00 1.00 C ATOM 617 NH1 ARG A 41 56.972 4.933 -8.956 1.00 1.00 N ATOM 618 NH2 ARG A 41 55.292 5.398 -7.509 1.00 1.00 N ATOM 0 H ARG A 41 58.788 6.653 -3.320 1.00 1.00 H new ATOM 0 HA ARG A 41 61.311 7.375 -4.396 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.447 7.611 -5.430 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.842 8.010 -6.413 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.757 5.700 -6.076 1.00 1.00 H new ATOM 0 HG3 ARG A 41 59.389 5.297 -5.058 1.00 1.00 H new ATOM 0 HD2 ARG A 41 59.117 6.229 -7.957 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.161 4.542 -7.485 1.00 1.00 H new ATOM 0 HE ARG A 41 57.151 5.835 -5.902 1.00 1.00 H new ATOM 0 HH11 ARG A 41 57.970 4.854 -9.153 1.00 1.00 H new ATOM 0 HH12 ARG A 41 56.290 4.717 -9.683 1.00 1.00 H new ATOM 0 HH21 ARG A 41 54.983 5.681 -6.579 1.00 1.00 H new ATOM 0 HH22 ARG A 41 54.604 5.184 -8.231 1.00 1.00 H new ATOM 632 N HIS A 42 59.261 9.807 -3.616 1.00 1.00 N ATOM 633 CA HIS A 42 59.124 11.242 -3.349 1.00 1.00 C ATOM 634 C HIS A 42 59.959 11.657 -2.133 1.00 1.00 C ATOM 635 O HIS A 42 60.472 12.771 -2.066 1.00 1.00 O ATOM 636 CB HIS A 42 57.658 11.585 -3.101 1.00 1.00 C ATOM 637 CG HIS A 42 56.897 11.437 -4.387 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.434 10.211 -4.833 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.516 12.352 -5.338 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.805 10.416 -6.004 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.828 11.705 -6.358 1.00 1.00 N ATOM 0 H HIS A 42 58.447 9.256 -3.343 1.00 1.00 H new ATOM 0 HA HIS A 42 59.487 11.786 -4.221 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.241 10.927 -2.339 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.568 12.604 -2.726 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.549 9.315 -4.360 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.720 13.412 -5.299 1.00 1.00 H new ATOM 0 HE1 HIS A 42 55.339 9.635 -6.587 1.00 1.00 H new ATOM 649 N LEU A 43 60.079 10.737 -1.182 1.00 1.00 N ATOM 650 CA LEU A 43 60.839 10.948 0.056 1.00 1.00 C ATOM 651 C LEU A 43 62.341 10.730 -0.186 1.00 1.00 C ATOM 652 O LEU A 43 63.144 10.910 0.726 1.00 1.00 O ATOM 653 CB LEU A 43 60.332 9.993 1.163 1.00 1.00 C ATOM 654 CG LEU A 43 60.768 10.476 2.565 1.00 1.00 C ATOM 655 CD1 LEU A 43 60.028 11.761 2.939 1.00 1.00 C ATOM 656 CD2 LEU A 43 60.435 9.403 3.611 1.00 1.00 C ATOM 0 H LEU A 43 59.650 9.814 -1.244 1.00 1.00 H new ATOM 0 HA LEU A 43 60.689 11.977 0.381 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.245 9.928 1.120 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.718 8.989 0.985 1.00 1.00 H new ATOM 0 HG LEU A 43 61.842 10.663 2.544 1.00 1.00 H new ATOM 0 HD11 LEU A 43 60.346 12.089 3.929 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.256 12.538 2.209 1.00 1.00 H new ATOM 0 HD13 LEU A 43 58.954 11.574 2.946 1.00 1.00 H new ATOM 0 HD21 LEU A 43 60.744 9.748 4.598 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.361 9.217 3.612 1.00 1.00 H new ATOM 0 HD23 LEU A 43 60.963 8.481 3.367 1.00 1.00 H new ATOM 668 N SER A 44 62.727 10.281 -1.378 1.00 1.00 N ATOM 669 CA SER A 44 64.134 9.977 -1.650 1.00 1.00 C ATOM 670 C SER A 44 65.066 11.151 -1.335 1.00 1.00 C ATOM 671 O SER A 44 66.133 10.927 -0.768 1.00 1.00 O ATOM 672 CB SER A 44 64.317 9.573 -3.113 1.00 1.00 C ATOM 673 OG SER A 44 63.486 8.457 -3.404 1.00 1.00 O ATOM 0 H SER A 44 62.096 10.120 -2.163 1.00 1.00 H new ATOM 0 HA SER A 44 64.404 9.151 -0.992 1.00 1.00 H new ATOM 0 HB2 SER A 44 64.064 10.408 -3.766 1.00 1.00 H new ATOM 0 HB3 SER A 44 65.360 9.323 -3.304 1.00 1.00 H new ATOM 0 HG SER A 44 62.823 8.348 -2.691 1.00 1.00 H new ATOM 679 N ARG A 45 64.727 12.378 -1.718 1.00 1.00 N ATOM 680 CA ARG A 45 65.650 13.480 -1.450 1.00 1.00 C ATOM 681 C ARG A 45 65.895 13.635 0.053 1.00 1.00 C ATOM 682 O ARG A 45 67.037 13.687 0.504 1.00 1.00 O ATOM 683 CB ARG A 45 65.083 14.785 -2.011 1.00 1.00 C ATOM 684 CG ARG A 45 65.129 14.752 -3.542 1.00 1.00 C ATOM 685 CD ARG A 45 64.530 16.044 -4.100 1.00 1.00 C ATOM 686 NE ARG A 45 63.094 16.108 -3.844 1.00 1.00 N ATOM 687 CZ ARG A 45 62.389 17.180 -4.188 1.00 1.00 C ATOM 688 NH1 ARG A 45 62.981 18.197 -4.753 1.00 1.00 N ATOM 689 NH2 ARG A 45 61.105 17.221 -3.965 1.00 1.00 N ATOM 0 H ARG A 45 63.861 12.631 -2.194 1.00 1.00 H new ATOM 0 HA ARG A 45 66.599 13.254 -1.937 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.056 14.922 -1.671 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.658 15.633 -1.638 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.158 14.639 -3.883 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.574 13.891 -3.914 1.00 1.00 H new ATOM 0 HD2 ARG A 45 65.023 16.903 -3.645 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.715 16.101 -5.173 1.00 1.00 H new ATOM 0 HE ARG A 45 62.627 15.320 -3.396 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.985 18.169 -4.930 1.00 1.00 H new ATOM 0 HH12 ARG A 45 62.440 19.020 -5.017 1.00 1.00 H new ATOM 0 HH21 ARG A 45 60.638 16.428 -3.525 1.00 1.00 H new ATOM 0 HH22 ARG A 45 60.567 18.046 -4.231 1.00 1.00 H new ATOM 703 N PHE A 46 64.816 13.713 0.829 1.00 1.00 N ATOM 704 CA PHE A 46 64.933 13.863 2.279 1.00 1.00 C ATOM 705 C PHE A 46 65.576 12.631 2.904 1.00 1.00 C ATOM 706 O PHE A 46 66.402 12.739 3.812 1.00 1.00 O ATOM 707 CB PHE A 46 63.558 14.093 2.901 1.00 1.00 C ATOM 708 CG PHE A 46 63.029 15.453 2.501 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.416 16.605 3.207 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.143 15.563 1.424 1.00 1.00 C ATOM 711 CE1 PHE A 46 62.916 17.858 2.834 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.640 16.818 1.052 1.00 1.00 C ATOM 713 CZ PHE A 46 62.027 17.962 1.755 1.00 1.00 C ATOM 0 H PHE A 46 63.858 13.675 0.482 1.00 1.00 H new ATOM 0 HA PHE A 46 65.568 14.727 2.477 1.00 1.00 H new ATOM 0 HB2 PHE A 46 62.868 13.315 2.575 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.625 14.025 3.987 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.100 16.523 4.039 1.00 1.00 H new ATOM 0 HD2 PHE A 46 61.846 14.680 0.878 1.00 1.00 H new ATOM 0 HE1 PHE A 46 63.214 18.743 3.376 1.00 1.00 H new ATOM 0 HE2 PHE A 46 60.954 16.900 0.222 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.640 18.928 1.466 1.00 1.00 H new ATOM 723 N TRP A 47 65.184 11.461 2.409 1.00 1.00 N ATOM 724 CA TRP A 47 65.709 10.196 2.913 1.00 1.00 C ATOM 725 C TRP A 47 67.213 10.088 2.700 1.00 1.00 C ATOM 726 O TRP A 47 67.937 9.615 3.573 1.00 1.00 O ATOM 727 CB TRP A 47 65.017 9.019 2.222 1.00 1.00 C ATOM 728 CG TRP A 47 65.536 7.738 2.796 1.00 1.00 C ATOM 729 CD1 TRP A 47 65.082 7.160 3.934 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.590 6.864 2.284 1.00 1.00 C ATOM 731 NE1 TRP A 47 65.799 5.998 4.162 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.738 5.770 3.170 1.00 1.00 C ATOM 733 CE3 TRP A 47 67.425 6.917 1.152 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.684 4.764 2.941 1.00 1.00 C ATOM 735 CZ3 TRP A 47 68.376 5.909 0.917 1.00 1.00 C ATOM 736 CH2 TRP A 47 68.506 4.836 1.810 1.00 1.00 C ATOM 0 H TRP A 47 64.502 11.363 1.657 1.00 1.00 H new ATOM 0 HA TRP A 47 65.508 10.165 3.984 1.00 1.00 H new ATOM 0 HB2 TRP A 47 63.938 9.083 2.361 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.202 9.052 1.148 1.00 1.00 H new ATOM 0 HD1 TRP A 47 64.290 7.543 4.561 1.00 1.00 H new ATOM 0 HE1 TRP A 47 65.653 5.384 4.963 1.00 1.00 H new ATOM 0 HE3 TRP A 47 67.334 7.739 0.458 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.779 3.939 3.631 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 69.010 5.961 0.044 1.00 1.00 H new ATOM 0 HH2 TRP A 47 69.240 4.065 1.626 1.00 1.00 H new ATOM 747 N ASN A 48 67.678 10.525 1.532 1.00 1.00 N ATOM 748 CA ASN A 48 69.102 10.470 1.230 1.00 1.00 C ATOM 749 C ASN A 48 69.881 11.362 2.193 1.00 1.00 C ATOM 750 O ASN A 48 70.949 10.989 2.671 1.00 1.00 O ATOM 751 CB ASN A 48 69.357 10.922 -0.210 1.00 1.00 C ATOM 752 CG ASN A 48 69.033 9.806 -1.210 1.00 1.00 C ATOM 753 OD1 ASN A 48 68.668 10.090 -2.352 1.00 1.00 O ATOM 754 ND2 ASN A 48 69.156 8.552 -0.866 1.00 1.00 N ATOM 0 H ASN A 48 67.097 10.916 0.790 1.00 1.00 H new ATOM 0 HA ASN A 48 69.439 9.440 1.345 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.749 11.799 -0.431 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.399 11.221 -0.320 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.950 7.815 -1.541 1.00 1.00 H new ATOM 0 HD22 ASN A 48 69.458 8.309 0.078 1.00 1.00 H new