USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 343 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 26 THR OG1 : rot -28:sc= 0.608 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0334 X(o=-0.033,f=-0.48) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.603 K(o=-0.6,f=-4.8!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 2.551 -1.534 -13.993 1.00 0.00 N ATOM 346 CA THR A 26 2.952 -0.237 -14.512 1.00 0.00 C ATOM 347 C THR A 26 4.087 0.347 -13.669 1.00 0.00 C ATOM 348 O THR A 26 5.021 0.941 -14.205 1.00 0.00 O ATOM 349 CB THR A 26 1.710 0.656 -14.561 1.00 0.00 C ATOM 350 OG1 THR A 26 1.121 0.504 -13.272 1.00 0.00 O ATOM 351 CG2 THR A 26 0.645 0.126 -15.523 1.00 0.00 C ATOM 0 HA THR A 26 3.351 -0.321 -15.523 1.00 0.00 H new ATOM 0 HB THR A 26 2.000 1.663 -14.860 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.349 -0.378 -12.910 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.214 0.796 -15.520 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.059 0.072 -16.530 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.331 -0.868 -15.206 1.00 0.00 H new ATOM 359 N LEU A 27 3.969 0.158 -12.362 1.00 0.00 N ATOM 360 CA LEU A 27 4.974 0.659 -11.440 1.00 0.00 C ATOM 361 C LEU A 27 5.869 -0.498 -10.991 1.00 0.00 C ATOM 362 O LEU A 27 5.377 -1.523 -10.523 1.00 0.00 O ATOM 363 CB LEU A 27 4.312 1.409 -10.282 1.00 0.00 C ATOM 364 CG LEU A 27 3.075 2.237 -10.639 1.00 0.00 C ATOM 365 CD1 LEU A 27 2.217 2.501 -9.401 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.470 3.533 -11.350 1.00 0.00 C ATOM 0 H LEU A 27 3.193 -0.335 -11.920 1.00 0.00 H new ATOM 0 HA LEU A 27 5.617 1.387 -11.935 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.031 0.683 -9.519 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.052 2.072 -9.834 1.00 0.00 H new ATOM 0 HG LEU A 27 2.466 1.660 -11.335 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.345 3.091 -9.682 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.891 1.552 -8.975 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.803 3.048 -8.662 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.573 4.103 -11.593 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.111 4.126 -10.697 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.008 3.295 -12.268 1.00 0.00 H new ATOM 378 N SER A 28 7.169 -0.294 -11.150 1.00 0.00 N ATOM 379 CA SER A 28 8.137 -1.307 -10.767 1.00 0.00 C ATOM 380 C SER A 28 8.270 -1.355 -9.244 1.00 0.00 C ATOM 381 O SER A 28 7.843 -0.433 -8.551 1.00 0.00 O ATOM 382 CB SER A 28 9.499 -1.038 -11.410 1.00 0.00 C ATOM 383 OG SER A 28 9.874 -2.070 -12.318 1.00 0.00 O ATOM 0 H SER A 28 7.574 0.558 -11.539 1.00 0.00 H new ATOM 0 HA SER A 28 7.780 -2.273 -11.125 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.469 -0.085 -11.937 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.256 -0.948 -10.631 1.00 0.00 H new ATOM 0 HG SER A 28 10.748 -1.860 -12.709 1.00 0.00 H new ATOM 389 N ARG A 29 8.863 -2.440 -8.767 1.00 0.00 N ATOM 390 CA ARG A 29 9.057 -2.620 -7.339 1.00 0.00 C ATOM 391 C ARG A 29 9.488 -1.303 -6.691 1.00 0.00 C ATOM 392 O ARG A 29 8.851 -0.832 -5.750 1.00 0.00 O ATOM 393 CB ARG A 29 10.114 -3.690 -7.057 1.00 0.00 C ATOM 394 CG ARG A 29 11.329 -3.514 -7.970 1.00 0.00 C ATOM 395 CD ARG A 29 12.505 -2.901 -7.207 1.00 0.00 C ATOM 396 NE ARG A 29 13.388 -2.169 -8.141 1.00 0.00 N ATOM 397 CZ ARG A 29 14.639 -1.788 -7.849 1.00 0.00 C ATOM 398 NH1 ARG A 29 15.162 -2.067 -6.647 1.00 0.00 N ATOM 399 NH2 ARG A 29 15.368 -1.127 -8.759 1.00 0.00 N ATOM 0 H ARG A 29 9.215 -3.203 -9.345 1.00 0.00 H new ATOM 0 HA ARG A 29 8.107 -2.943 -6.914 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.427 -3.632 -6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.683 -4.680 -7.206 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.622 -4.480 -8.381 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.065 -2.875 -8.813 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.136 -2.224 -6.437 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.068 -3.684 -6.700 1.00 0.00 H new ATOM 0 HE ARG A 29 13.022 -1.940 -9.065 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.608 -2.570 -5.954 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.114 -1.777 -6.425 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.970 -0.914 -9.674 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.320 -0.837 -8.537 1.00 0.00 H new ATOM 413 N GLN A 30 10.568 -0.746 -7.220 1.00 0.00 N ATOM 414 CA GLN A 30 11.092 0.507 -6.706 1.00 0.00 C ATOM 415 C GLN A 30 10.019 1.596 -6.766 1.00 0.00 C ATOM 416 O GLN A 30 9.837 2.347 -5.809 1.00 0.00 O ATOM 417 CB GLN A 30 12.347 0.932 -7.471 1.00 0.00 C ATOM 418 CG GLN A 30 13.241 1.824 -6.606 1.00 0.00 C ATOM 419 CD GLN A 30 13.754 3.024 -7.404 1.00 0.00 C ATOM 420 OE1 GLN A 30 13.968 2.959 -8.603 1.00 0.00 O ATOM 421 NE2 GLN A 30 13.937 4.121 -6.674 1.00 0.00 N ATOM 0 H GLN A 30 11.094 -1.140 -8.000 1.00 0.00 H new ATOM 0 HA GLN A 30 11.374 0.359 -5.664 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.903 0.048 -7.784 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.061 1.467 -8.377 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.682 2.172 -5.738 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.085 1.245 -6.231 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.738 4.107 -5.674 1.00 0.00 H new ATOM 0 HE22 GLN A 30 14.276 4.976 -7.115 1.00 0.00 H new ATOM 430 N GLU A 31 9.337 1.648 -7.901 1.00 0.00 N ATOM 431 CA GLU A 31 8.286 2.632 -8.098 1.00 0.00 C ATOM 432 C GLU A 31 7.199 2.469 -7.034 1.00 0.00 C ATOM 433 O GLU A 31 6.493 3.423 -6.712 1.00 0.00 O ATOM 434 CB GLU A 31 7.696 2.529 -9.506 1.00 0.00 C ATOM 435 CG GLU A 31 6.980 3.823 -9.896 1.00 0.00 C ATOM 436 CD GLU A 31 7.953 5.004 -9.915 1.00 0.00 C ATOM 437 OE1 GLU A 31 8.658 5.142 -10.938 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.971 5.741 -8.906 1.00 0.00 O ATOM 0 H GLU A 31 9.492 1.025 -8.693 1.00 0.00 H new ATOM 0 HA GLU A 31 8.721 3.626 -7.994 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.490 2.318 -10.222 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.996 1.694 -9.551 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.523 3.708 -10.879 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.173 4.023 -9.191 1.00 0.00 H new ATOM 445 N VAL A 32 7.099 1.253 -6.517 1.00 0.00 N ATOM 446 CA VAL A 32 6.110 0.953 -5.496 1.00 0.00 C ATOM 447 C VAL A 32 6.743 1.119 -4.114 1.00 0.00 C ATOM 448 O VAL A 32 6.074 1.525 -3.165 1.00 0.00 O ATOM 449 CB VAL A 32 5.530 -0.445 -5.724 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.658 -0.875 -4.543 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.746 -0.506 -7.036 1.00 0.00 C ATOM 0 H VAL A 32 7.687 0.464 -6.786 1.00 0.00 H new ATOM 0 HA VAL A 32 5.275 1.651 -5.557 1.00 0.00 H new ATOM 0 HB VAL A 32 6.362 -1.145 -5.799 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.258 -1.872 -4.730 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.259 -0.890 -3.634 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.835 -0.170 -4.423 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.345 -1.510 -7.174 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.926 0.211 -7.003 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.408 -0.263 -7.867 1.00 0.00 H new ATOM 461 N ILE A 33 8.027 0.797 -4.044 1.00 0.00 N ATOM 462 CA ILE A 33 8.758 0.906 -2.793 1.00 0.00 C ATOM 463 C ILE A 33 8.874 2.380 -2.401 1.00 0.00 C ATOM 464 O ILE A 33 8.777 2.723 -1.224 1.00 0.00 O ATOM 465 CB ILE A 33 10.106 0.189 -2.896 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.919 -1.329 -2.924 1.00 0.00 C ATOM 467 CG2 ILE A 33 11.049 0.630 -1.775 1.00 0.00 C ATOM 468 CD1 ILE A 33 11.222 -2.035 -3.305 1.00 0.00 C ATOM 0 H ILE A 33 8.579 0.461 -4.833 1.00 0.00 H new ATOM 0 HA ILE A 33 8.217 0.405 -1.991 1.00 0.00 H new ATOM 0 HB ILE A 33 10.573 0.473 -3.839 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.586 -1.676 -1.946 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.138 -1.590 -3.638 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.000 0.105 -1.872 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.219 1.704 -1.844 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.601 0.395 -0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.062 -3.113 -3.318 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.540 -1.704 -4.294 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.994 -1.792 -2.575 1.00 0.00 H new ATOM 480 N ARG A 34 9.080 3.213 -3.411 1.00 0.00 N ATOM 481 CA ARG A 34 9.210 4.643 -3.187 1.00 0.00 C ATOM 482 C ARG A 34 8.014 5.166 -2.389 1.00 0.00 C ATOM 483 O ARG A 34 8.140 5.472 -1.204 1.00 0.00 O ATOM 484 CB ARG A 34 9.302 5.402 -4.512 1.00 0.00 C ATOM 485 CG ARG A 34 9.468 6.904 -4.274 1.00 0.00 C ATOM 486 CD ARG A 34 8.109 7.605 -4.223 1.00 0.00 C ATOM 487 NE ARG A 34 8.144 8.837 -5.042 1.00 0.00 N ATOM 488 CZ ARG A 34 7.178 9.766 -5.044 1.00 0.00 C ATOM 489 NH1 ARG A 34 6.096 9.608 -4.269 1.00 0.00 N ATOM 490 NH2 ARG A 34 7.294 10.852 -5.820 1.00 0.00 N ATOM 0 H ARG A 34 9.160 2.925 -4.386 1.00 0.00 H new ATOM 0 HA ARG A 34 10.128 4.808 -2.623 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.145 5.027 -5.092 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.403 5.221 -5.102 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.002 7.071 -3.339 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.075 7.337 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.331 6.936 -4.591 1.00 0.00 H new ATOM 0 HD3 ARG A 34 7.856 7.851 -3.192 1.00 0.00 H new ATOM 0 HE ARG A 34 8.954 8.989 -5.643 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.008 8.781 -3.678 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.360 10.315 -4.270 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.118 10.972 -6.410 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.559 11.559 -5.821 1.00 0.00 H new ATOM 504 N ARG A 35 6.881 5.253 -3.071 1.00 0.00 N ATOM 505 CA ARG A 35 5.664 5.734 -2.440 1.00 0.00 C ATOM 506 C ARG A 35 5.481 5.078 -1.070 1.00 0.00 C ATOM 507 O ARG A 35 5.456 5.763 -0.048 1.00 0.00 O ATOM 508 CB ARG A 35 4.439 5.437 -3.308 1.00 0.00 C ATOM 509 CG ARG A 35 4.407 6.344 -4.539 1.00 0.00 C ATOM 510 CD ARG A 35 4.822 5.578 -5.797 1.00 0.00 C ATOM 511 NE ARG A 35 4.635 6.429 -6.993 1.00 0.00 N ATOM 512 CZ ARG A 35 3.440 6.789 -7.480 1.00 0.00 C ATOM 513 NH1 ARG A 35 2.318 6.374 -6.876 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.366 7.563 -8.571 1.00 0.00 N ATOM 0 H ARG A 35 6.781 4.999 -4.054 1.00 0.00 H new ATOM 0 HA ARG A 35 5.757 6.813 -2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.455 4.393 -3.621 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.531 5.580 -2.723 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.404 6.749 -4.670 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.076 7.191 -4.388 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.865 5.271 -5.718 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.229 4.669 -5.891 1.00 0.00 H new ATOM 0 HE ARG A 35 5.468 6.763 -7.477 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.374 5.784 -6.046 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.408 6.648 -7.247 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.220 7.879 -9.031 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.456 7.837 -8.941 1.00 0.00 H new ATOM 528 N LEU A 36 5.356 3.759 -1.093 1.00 0.00 N ATOM 529 CA LEU A 36 5.176 3.004 0.135 1.00 0.00 C ATOM 530 C LEU A 36 6.082 3.583 1.224 1.00 0.00 C ATOM 531 O LEU A 36 5.617 3.906 2.316 1.00 0.00 O ATOM 532 CB LEU A 36 5.397 1.511 -0.118 1.00 0.00 C ATOM 533 CG LEU A 36 4.320 0.804 -0.943 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.675 -0.668 -1.162 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.940 0.971 -0.302 1.00 0.00 C ATOM 0 H LEU A 36 5.376 3.194 -1.942 1.00 0.00 H new ATOM 0 HA LEU A 36 4.150 3.096 0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.354 1.386 -0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.478 1.008 0.845 1.00 0.00 H new ATOM 0 HG LEU A 36 4.278 1.275 -1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.893 -1.147 -1.751 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.624 -0.738 -1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.761 -1.169 -0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.193 0.459 -0.908 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.950 0.542 0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.693 2.031 -0.241 1.00 0.00 H new ATOM 547 N ARG A 37 7.358 3.699 0.887 1.00 0.00 N ATOM 548 CA ARG A 37 8.333 4.234 1.823 1.00 0.00 C ATOM 549 C ARG A 37 7.912 5.630 2.286 1.00 0.00 C ATOM 550 O ARG A 37 7.760 5.871 3.483 1.00 0.00 O ATOM 551 CB ARG A 37 9.722 4.312 1.186 1.00 0.00 C ATOM 552 CG ARG A 37 10.503 3.016 1.412 1.00 0.00 C ATOM 553 CD ARG A 37 11.998 3.298 1.573 1.00 0.00 C ATOM 554 NE ARG A 37 12.683 2.103 2.113 1.00 0.00 N ATOM 555 CZ ARG A 37 13.877 2.131 2.721 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.525 3.294 2.869 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.423 0.997 3.180 1.00 0.00 N ATOM 0 H ARG A 37 7.739 3.432 -0.021 1.00 0.00 H new ATOM 0 HA ARG A 37 8.376 3.561 2.679 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.625 4.501 0.117 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.273 5.152 1.609 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.127 2.511 2.302 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.345 2.341 0.571 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.431 3.571 0.611 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.147 4.146 2.242 1.00 0.00 H new ATOM 0 HE ARG A 37 12.217 1.201 2.016 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.110 4.157 2.519 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.434 3.316 3.332 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.930 0.111 3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.332 1.019 3.643 1.00 0.00 H new ATOM 571 N GLU A 38 7.737 6.514 1.315 1.00 0.00 N ATOM 572 CA GLU A 38 7.337 7.879 1.608 1.00 0.00 C ATOM 573 C GLU A 38 5.994 7.893 2.340 1.00 0.00 C ATOM 574 O GLU A 38 5.611 8.907 2.924 1.00 0.00 O ATOM 575 CB GLU A 38 7.274 8.719 0.331 1.00 0.00 C ATOM 576 CG GLU A 38 8.664 9.222 -0.064 1.00 0.00 C ATOM 577 CD GLU A 38 8.760 10.741 0.085 1.00 0.00 C ATOM 578 OE1 GLU A 38 9.011 11.185 1.226 1.00 0.00 O ATOM 579 OE2 GLU A 38 8.580 11.425 -0.946 1.00 0.00 O ATOM 0 H GLU A 38 7.865 6.311 0.324 1.00 0.00 H new ATOM 0 HA GLU A 38 8.089 8.325 2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.855 8.123 -0.480 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.606 9.567 0.482 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.419 8.743 0.560 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.877 8.940 -1.095 1.00 0.00 H new ATOM 586 N ARG A 39 5.314 6.757 2.286 1.00 0.00 N ATOM 587 CA ARG A 39 4.022 6.626 2.937 1.00 0.00 C ATOM 588 C ARG A 39 4.188 6.007 4.326 1.00 0.00 C ATOM 589 O ARG A 39 3.263 6.036 5.137 1.00 0.00 O ATOM 590 CB ARG A 39 3.074 5.756 2.109 1.00 0.00 C ATOM 591 CG ARG A 39 2.965 6.277 0.674 1.00 0.00 C ATOM 592 CD ARG A 39 1.556 6.801 0.387 1.00 0.00 C ATOM 593 NE ARG A 39 1.631 8.160 -0.193 1.00 0.00 N ATOM 594 CZ ARG A 39 0.659 8.718 -0.929 1.00 0.00 C ATOM 595 NH1 ARG A 39 -0.467 8.036 -1.178 1.00 0.00 N ATOM 596 NH2 ARG A 39 0.813 9.957 -1.414 1.00 0.00 N ATOM 0 H ARG A 39 5.634 5.919 1.801 1.00 0.00 H new ATOM 0 HA ARG A 39 3.594 7.624 3.029 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.433 4.727 2.100 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.087 5.745 2.572 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.692 7.073 0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.210 5.478 -0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.043 6.130 -0.302 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.972 6.821 1.307 1.00 0.00 H new ATOM 0 HE ARG A 39 2.475 8.707 -0.022 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.584 7.093 -0.808 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.207 8.460 -1.738 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.670 10.476 -1.224 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.073 10.381 -1.974 1.00 0.00 H new ATOM 610 N GLY A 40 5.373 5.463 4.559 1.00 0.00 N ATOM 611 CA GLY A 40 5.672 4.838 5.837 1.00 0.00 C ATOM 612 C GLY A 40 5.200 3.382 5.859 1.00 0.00 C ATOM 613 O GLY A 40 5.293 2.712 6.886 1.00 0.00 O ATOM 0 H GLY A 40 6.138 5.442 3.885 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.745 4.879 6.024 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.187 5.393 6.640 1.00 0.00 H new ATOM 617 N GLU A 41 4.706 2.936 4.713 1.00 0.00 N ATOM 618 CA GLU A 41 4.220 1.573 4.588 1.00 0.00 C ATOM 619 C GLU A 41 5.391 0.608 4.393 1.00 0.00 C ATOM 620 O GLU A 41 6.464 1.011 3.947 1.00 0.00 O ATOM 621 CB GLU A 41 3.213 1.452 3.443 1.00 0.00 C ATOM 622 CG GLU A 41 2.185 2.584 3.495 1.00 0.00 C ATOM 623 CD GLU A 41 0.800 2.049 3.864 1.00 0.00 C ATOM 624 OE1 GLU A 41 0.758 1.011 4.559 1.00 0.00 O ATOM 625 OE2 GLU A 41 -0.187 2.691 3.442 1.00 0.00 O ATOM 0 H GLU A 41 4.632 3.495 3.863 1.00 0.00 H new ATOM 0 HA GLU A 41 3.704 1.306 5.510 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.738 1.476 2.488 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.703 0.490 3.502 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.497 3.330 4.225 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.140 3.084 2.528 1.00 0.00 H new ATOM 632 N PRO A 42 5.139 -0.681 4.745 1.00 0.00 N ATOM 633 CA PRO A 42 6.160 -1.707 4.613 1.00 0.00 C ATOM 634 C PRO A 42 6.348 -2.107 3.149 1.00 0.00 C ATOM 635 O PRO A 42 5.421 -2.608 2.514 1.00 0.00 O ATOM 636 CB PRO A 42 5.679 -2.855 5.486 1.00 0.00 C ATOM 637 CG PRO A 42 4.193 -2.619 5.704 1.00 0.00 C ATOM 638 CD PRO A 42 3.880 -1.195 5.277 1.00 0.00 C ATOM 0 HA PRO A 42 7.144 -1.366 4.934 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.855 -3.815 5.001 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.215 -2.875 6.435 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.604 -3.330 5.124 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.932 -2.769 6.752 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.093 -1.172 4.523 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.533 -0.597 6.119 1.00 0.00 H new ATOM 646 N ILE A 43 7.554 -1.872 2.654 1.00 0.00 N ATOM 647 CA ILE A 43 7.876 -2.202 1.276 1.00 0.00 C ATOM 648 C ILE A 43 7.459 -3.646 0.992 1.00 0.00 C ATOM 649 O ILE A 43 7.004 -3.959 -0.107 1.00 0.00 O ATOM 650 CB ILE A 43 9.352 -1.920 0.988 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.257 -2.730 1.919 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.649 -0.421 1.063 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.694 -2.761 1.396 1.00 0.00 C ATOM 0 H ILE A 43 8.321 -1.457 3.183 1.00 0.00 H new ATOM 0 HA ILE A 43 7.315 -1.567 0.591 1.00 0.00 H new ATOM 0 HB ILE A 43 9.568 -2.241 -0.031 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.239 -2.295 2.918 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.876 -3.748 2.007 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.705 -0.248 0.854 1.00 0.00 H new ATOM 0 HG22 ILE A 43 9.043 0.107 0.327 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.411 -0.053 2.061 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.316 -3.343 2.076 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.711 -3.219 0.407 1.00 0.00 H new ATOM 0 HD13 ILE A 43 12.080 -1.744 1.332 1.00 0.00 H new ATOM 665 N ARG A 44 7.630 -4.487 2.001 1.00 0.00 N ATOM 666 CA ARG A 44 7.277 -5.891 1.873 1.00 0.00 C ATOM 667 C ARG A 44 6.581 -6.381 3.144 1.00 0.00 C ATOM 668 O ARG A 44 7.176 -6.383 4.221 1.00 0.00 O ATOM 669 CB ARG A 44 8.516 -6.749 1.615 1.00 0.00 C ATOM 670 CG ARG A 44 8.152 -8.234 1.549 1.00 0.00 C ATOM 671 CD ARG A 44 7.202 -8.514 0.383 1.00 0.00 C ATOM 672 NE ARG A 44 7.741 -9.606 -0.458 1.00 0.00 N ATOM 673 CZ ARG A 44 7.840 -10.882 -0.059 1.00 0.00 C ATOM 674 NH1 ARG A 44 7.438 -11.232 1.170 1.00 0.00 N ATOM 675 NH2 ARG A 44 8.342 -11.806 -0.889 1.00 0.00 N ATOM 0 H ARG A 44 8.008 -4.223 2.911 1.00 0.00 H new ATOM 0 HA ARG A 44 6.600 -5.987 1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.985 -6.444 0.680 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.247 -6.585 2.407 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.058 -8.830 1.436 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.685 -8.540 2.485 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.218 -8.788 0.763 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.073 -7.613 -0.216 1.00 0.00 H new ATOM 0 HE ARG A 44 8.057 -9.373 -1.400 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.057 -10.528 1.802 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.513 -12.203 1.474 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.649 -11.539 -1.824 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.417 -12.777 -0.586 1.00 0.00 H new ATOM 689 N LEU A 45 5.330 -6.785 2.978 1.00 0.00 N ATOM 690 CA LEU A 45 4.547 -7.277 4.098 1.00 0.00 C ATOM 691 C LEU A 45 4.859 -8.758 4.322 1.00 0.00 C ATOM 692 O LEU A 45 5.770 -9.305 3.702 1.00 0.00 O ATOM 693 CB LEU A 45 3.060 -6.988 3.881 1.00 0.00 C ATOM 694 CG LEU A 45 2.574 -5.606 4.322 1.00 0.00 C ATOM 695 CD1 LEU A 45 2.814 -4.565 3.226 1.00 0.00 C ATOM 696 CD2 LEU A 45 1.108 -5.653 4.756 1.00 0.00 C ATOM 0 H LEU A 45 4.839 -6.781 2.084 1.00 0.00 H new ATOM 0 HA LEU A 45 4.820 -6.751 5.013 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.838 -7.108 2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.482 -7.742 4.415 1.00 0.00 H new ATOM 0 HG LEU A 45 3.157 -5.300 5.190 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.460 -3.592 3.565 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.880 -4.507 3.007 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.273 -4.854 2.325 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.788 -4.658 5.065 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.492 -5.990 3.922 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.998 -6.345 5.591 1.00 0.00 H new ATOM 708 N PHE A 46 4.086 -9.365 5.211 1.00 0.00 N ATOM 709 CA PHE A 46 4.268 -10.772 5.524 1.00 0.00 C ATOM 710 C PHE A 46 3.653 -11.660 4.440 1.00 0.00 C ATOM 711 O PHE A 46 2.532 -12.143 4.591 1.00 0.00 O ATOM 712 CB PHE A 46 3.548 -11.032 6.849 1.00 0.00 C ATOM 713 CG PHE A 46 3.885 -12.381 7.486 1.00 0.00 C ATOM 714 CD1 PHE A 46 5.141 -12.619 7.950 1.00 0.00 C ATOM 715 CD2 PHE A 46 2.929 -13.343 7.589 1.00 0.00 C ATOM 716 CE1 PHE A 46 5.454 -13.872 8.542 1.00 0.00 C ATOM 717 CE2 PHE A 46 3.242 -14.596 8.180 1.00 0.00 C ATOM 718 CZ PHE A 46 4.498 -14.833 8.644 1.00 0.00 C ATOM 0 H PHE A 46 3.332 -8.908 5.724 1.00 0.00 H new ATOM 0 HA PHE A 46 5.331 -11.005 5.586 1.00 0.00 H new ATOM 0 HB2 PHE A 46 3.801 -10.237 7.550 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.472 -10.979 6.683 1.00 0.00 H new ATOM 0 HD1 PHE A 46 5.900 -11.856 7.868 1.00 0.00 H new ATOM 0 HD2 PHE A 46 1.931 -13.154 7.221 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.451 -14.061 8.911 1.00 0.00 H new ATOM 0 HE2 PHE A 46 2.483 -15.360 8.261 1.00 0.00 H new ATOM 0 HZ PHE A 46 4.736 -15.785 9.094 1.00 0.00 H new ATOM 728 N GLY A 47 4.414 -11.847 3.372 1.00 0.00 N ATOM 729 CA GLY A 47 3.959 -12.668 2.263 1.00 0.00 C ATOM 730 C GLY A 47 3.267 -11.815 1.198 1.00 0.00 C ATOM 731 O GLY A 47 2.121 -12.077 0.836 1.00 0.00 O ATOM 0 H GLY A 47 5.343 -11.444 3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.807 -13.191 1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.270 -13.430 2.628 1.00 0.00 H new ATOM 735 N GLU A 48 3.993 -10.813 0.725 1.00 0.00 N ATOM 736 CA GLU A 48 3.463 -9.920 -0.292 1.00 0.00 C ATOM 737 C GLU A 48 4.339 -9.964 -1.545 1.00 0.00 C ATOM 738 O GLU A 48 5.482 -9.510 -1.524 1.00 0.00 O ATOM 739 CB GLU A 48 3.342 -8.491 0.242 1.00 0.00 C ATOM 740 CG GLU A 48 1.889 -8.155 0.583 1.00 0.00 C ATOM 741 CD GLU A 48 1.703 -6.646 0.761 1.00 0.00 C ATOM 742 OE1 GLU A 48 2.382 -5.900 0.024 1.00 0.00 O ATOM 743 OE2 GLU A 48 0.886 -6.275 1.631 1.00 0.00 O ATOM 0 H GLU A 48 4.944 -10.599 1.027 1.00 0.00 H new ATOM 0 HA GLU A 48 2.462 -10.259 -0.560 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.964 -8.377 1.130 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.717 -7.788 -0.502 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.233 -8.515 -0.210 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.597 -8.672 1.497 1.00 0.00 H new ATOM 750 N THR A 49 3.770 -10.515 -2.607 1.00 0.00 N ATOM 751 CA THR A 49 4.485 -10.625 -3.867 1.00 0.00 C ATOM 752 C THR A 49 4.581 -9.257 -4.546 1.00 0.00 C ATOM 753 O THR A 49 3.787 -8.362 -4.263 1.00 0.00 O ATOM 754 CB THR A 49 3.779 -11.679 -4.722 1.00 0.00 C ATOM 755 OG1 THR A 49 4.743 -12.026 -5.712 1.00 0.00 O ATOM 756 CG2 THR A 49 2.613 -11.097 -5.524 1.00 0.00 C ATOM 0 H THR A 49 2.822 -10.890 -2.621 1.00 0.00 H new ATOM 0 HA THR A 49 5.514 -10.949 -3.711 1.00 0.00 H new ATOM 0 HB THR A 49 3.414 -12.481 -4.081 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.368 -12.707 -6.309 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.147 -11.887 -6.113 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.878 -10.672 -4.841 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.983 -10.317 -6.190 1.00 0.00 H new ATOM 764 N ASP A 50 5.561 -9.138 -5.430 1.00 0.00 N ATOM 765 CA ASP A 50 5.772 -7.895 -6.152 1.00 0.00 C ATOM 766 C ASP A 50 4.418 -7.309 -6.554 1.00 0.00 C ATOM 767 O ASP A 50 4.133 -6.145 -6.275 1.00 0.00 O ATOM 768 CB ASP A 50 6.584 -8.129 -7.427 1.00 0.00 C ATOM 769 CG ASP A 50 7.549 -7.000 -7.796 1.00 0.00 C ATOM 770 OD1 ASP A 50 7.077 -5.843 -7.842 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.735 -7.320 -8.023 1.00 0.00 O ATOM 0 H ASP A 50 6.218 -9.883 -5.663 1.00 0.00 H new ATOM 0 HA ASP A 50 6.317 -7.213 -5.499 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.154 -9.051 -7.313 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.894 -8.282 -8.256 1.00 0.00 H new ATOM 776 N TYR A 51 3.618 -8.141 -7.204 1.00 0.00 N ATOM 777 CA TYR A 51 2.300 -7.720 -7.649 1.00 0.00 C ATOM 778 C TYR A 51 1.443 -7.264 -6.466 1.00 0.00 C ATOM 779 O TYR A 51 0.705 -6.285 -6.571 1.00 0.00 O ATOM 780 CB TYR A 51 1.655 -8.953 -8.285 1.00 0.00 C ATOM 781 CG TYR A 51 0.673 -8.629 -9.413 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.388 -7.778 -9.181 1.00 0.00 C ATOM 783 CD2 TYR A 51 0.849 -9.189 -10.662 1.00 0.00 C ATOM 784 CE1 TYR A 51 -1.312 -7.474 -10.243 1.00 0.00 C ATOM 785 CE2 TYR A 51 -0.075 -8.885 -11.724 1.00 0.00 C ATOM 786 CZ TYR A 51 -1.110 -8.042 -11.462 1.00 0.00 C ATOM 787 OH TYR A 51 -1.983 -7.755 -12.464 1.00 0.00 O ATOM 0 H TYR A 51 3.857 -9.106 -7.434 1.00 0.00 H new ATOM 0 HA TYR A 51 2.378 -6.884 -8.344 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.440 -9.601 -8.675 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.132 -9.516 -7.512 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.526 -7.340 -8.203 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.680 -9.855 -10.843 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.147 -6.810 -10.075 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.051 -9.316 -12.706 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.714 -8.230 -13.278 1.00 0.00 H new ATOM 797 N ASP A 52 1.569 -7.995 -5.368 1.00 0.00 N ATOM 798 CA ASP A 52 0.815 -7.678 -4.167 1.00 0.00 C ATOM 799 C ASP A 52 1.186 -6.271 -3.694 1.00 0.00 C ATOM 800 O ASP A 52 0.318 -5.413 -3.545 1.00 0.00 O ATOM 801 CB ASP A 52 1.139 -8.658 -3.038 1.00 0.00 C ATOM 802 CG ASP A 52 -0.032 -9.530 -2.583 1.00 0.00 C ATOM 803 OD1 ASP A 52 -1.121 -8.953 -2.371 1.00 0.00 O ATOM 804 OD2 ASP A 52 0.187 -10.754 -2.456 1.00 0.00 O ATOM 0 H ASP A 52 2.182 -8.806 -5.285 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.246 -7.744 -4.408 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.951 -9.308 -3.363 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.506 -8.093 -2.181 1.00 0.00 H new ATOM 809 N ALA A 53 2.478 -6.079 -3.470 1.00 0.00 N ATOM 810 CA ALA A 53 2.975 -4.791 -3.016 1.00 0.00 C ATOM 811 C ALA A 53 2.562 -3.709 -4.015 1.00 0.00 C ATOM 812 O ALA A 53 2.162 -2.614 -3.620 1.00 0.00 O ATOM 813 CB ALA A 53 4.492 -4.866 -2.832 1.00 0.00 C ATOM 0 H ALA A 53 3.195 -6.793 -3.594 1.00 0.00 H new ATOM 0 HA ALA A 53 2.541 -4.531 -2.050 1.00 0.00 H new ATOM 0 HB1 ALA A 53 4.865 -3.900 -2.492 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.731 -5.629 -2.092 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.961 -5.122 -3.782 1.00 0.00 H new ATOM 819 N PHE A 54 2.671 -4.052 -5.290 1.00 0.00 N ATOM 820 CA PHE A 54 2.314 -3.123 -6.349 1.00 0.00 C ATOM 821 C PHE A 54 0.846 -2.704 -6.238 1.00 0.00 C ATOM 822 O PHE A 54 0.547 -1.533 -6.012 1.00 0.00 O ATOM 823 CB PHE A 54 2.524 -3.855 -7.676 1.00 0.00 C ATOM 824 CG PHE A 54 1.796 -3.217 -8.860 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.877 -1.875 -9.066 1.00 0.00 C ATOM 826 CD2 PHE A 54 1.067 -3.992 -9.708 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.201 -1.283 -10.165 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.392 -3.400 -10.808 1.00 0.00 C ATOM 829 CZ PHE A 54 0.473 -2.058 -11.013 1.00 0.00 C ATOM 0 H PHE A 54 3.002 -4.961 -5.614 1.00 0.00 H new ATOM 0 HA PHE A 54 2.927 -2.225 -6.279 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.591 -3.890 -7.895 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.187 -4.886 -7.568 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.456 -1.260 -8.393 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.002 -5.058 -9.544 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.265 -0.217 -10.328 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.186 -4.015 -11.482 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.041 -1.608 -11.849 1.00 0.00 H new ATOM 839 N GLN A 55 -0.030 -3.684 -6.402 1.00 0.00 N ATOM 840 CA GLN A 55 -1.459 -3.432 -6.323 1.00 0.00 C ATOM 841 C GLN A 55 -1.801 -2.722 -5.012 1.00 0.00 C ATOM 842 O GLN A 55 -2.724 -1.911 -4.963 1.00 0.00 O ATOM 843 CB GLN A 55 -2.254 -4.731 -6.467 1.00 0.00 C ATOM 844 CG GLN A 55 -2.043 -5.352 -7.849 1.00 0.00 C ATOM 845 CD GLN A 55 -2.838 -4.598 -8.917 1.00 0.00 C ATOM 846 OE1 GLN A 55 -2.401 -3.597 -9.462 1.00 0.00 O ATOM 847 NE2 GLN A 55 -4.026 -5.133 -9.185 1.00 0.00 N ATOM 0 H GLN A 55 0.222 -4.654 -6.589 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.739 -2.780 -7.150 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.946 -5.437 -5.696 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.314 -4.532 -6.312 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -0.983 -5.335 -8.101 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.350 -6.398 -7.832 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.330 -5.972 -8.692 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.633 -4.704 -9.884 1.00 0.00 H new ATOM 856 N ARG A 56 -1.037 -3.053 -3.980 1.00 0.00 N ATOM 857 CA ARG A 56 -1.248 -2.458 -2.672 1.00 0.00 C ATOM 858 C ARG A 56 -1.055 -0.941 -2.741 1.00 0.00 C ATOM 859 O ARG A 56 -1.979 -0.181 -2.458 1.00 0.00 O ATOM 860 CB ARG A 56 -0.282 -3.041 -1.639 1.00 0.00 C ATOM 861 CG ARG A 56 -0.813 -2.843 -0.218 1.00 0.00 C ATOM 862 CD ARG A 56 -0.115 -3.786 0.765 1.00 0.00 C ATOM 863 NE ARG A 56 1.337 -3.504 0.791 1.00 0.00 N ATOM 864 CZ ARG A 56 1.880 -2.406 1.334 1.00 0.00 C ATOM 865 NH1 ARG A 56 1.093 -1.479 1.898 1.00 0.00 N ATOM 866 NH2 ARG A 56 3.209 -2.234 1.313 1.00 0.00 N ATOM 0 H ARG A 56 -0.271 -3.726 -4.024 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.269 -2.685 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.136 -4.104 -1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.693 -2.563 -1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.658 -1.809 0.091 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.888 -3.023 -0.199 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.536 -3.662 1.763 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.288 -4.822 0.473 1.00 0.00 H new ATOM 0 HE ARG A 56 1.964 -4.189 0.369 1.00 0.00 H new ATOM 0 HH11 ARG A 56 0.082 -1.610 1.914 1.00 0.00 H new ATOM 0 HH12 ARG A 56 1.506 -0.643 2.312 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.808 -2.939 0.883 1.00 0.00 H new ATOM 0 HH22 ARG A 56 3.622 -1.398 1.727 1.00 0.00 H new ATOM 880 N LEU A 57 0.153 -0.548 -3.119 1.00 0.00 N ATOM 881 CA LEU A 57 0.479 0.864 -3.229 1.00 0.00 C ATOM 882 C LEU A 57 -0.465 1.524 -4.236 1.00 0.00 C ATOM 883 O LEU A 57 -1.083 2.545 -3.936 1.00 0.00 O ATOM 884 CB LEU A 57 1.961 1.047 -3.564 1.00 0.00 C ATOM 885 CG LEU A 57 2.407 2.477 -3.872 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.150 2.828 -5.339 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.745 3.475 -2.920 1.00 0.00 C ATOM 0 H LEU A 57 0.917 -1.182 -3.353 1.00 0.00 H new ATOM 0 HA LEU A 57 0.327 1.366 -2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.551 0.676 -2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.199 0.420 -4.423 1.00 0.00 H new ATOM 0 HG LEU A 57 3.483 2.541 -3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.476 3.850 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.706 2.143 -5.980 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.085 2.741 -5.553 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.079 4.484 -3.161 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.662 3.416 -3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.022 3.237 -1.893 1.00 0.00 H new ATOM 899 N ARG A 58 -0.547 0.915 -5.410 1.00 0.00 N ATOM 900 CA ARG A 58 -1.406 1.431 -6.463 1.00 0.00 C ATOM 901 C ARG A 58 -2.776 1.807 -5.894 1.00 0.00 C ATOM 902 O ARG A 58 -3.471 2.655 -6.451 1.00 0.00 O ATOM 903 CB ARG A 58 -1.590 0.400 -7.578 1.00 0.00 C ATOM 904 CG ARG A 58 -1.087 0.945 -8.916 1.00 0.00 C ATOM 905 CD ARG A 58 -2.253 1.405 -9.794 1.00 0.00 C ATOM 906 NE ARG A 58 -2.268 0.639 -11.059 1.00 0.00 N ATOM 907 CZ ARG A 58 -2.823 -0.573 -11.197 1.00 0.00 C ATOM 908 NH1 ARG A 58 -3.413 -1.163 -10.149 1.00 0.00 N ATOM 909 NH2 ARG A 58 -2.790 -1.194 -12.384 1.00 0.00 N ATOM 0 H ARG A 58 -0.033 0.069 -5.655 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.926 2.317 -6.878 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.050 -0.513 -7.327 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.644 0.134 -7.662 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.408 1.779 -8.741 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.518 0.174 -9.436 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.195 1.265 -9.264 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.161 2.470 -10.006 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.828 1.060 -11.878 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -3.440 -0.690 -9.246 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.835 -2.085 -10.254 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.342 -0.744 -13.183 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.212 -2.116 -12.489 1.00 0.00 H new ATOM 923 N LYS A 59 -3.122 1.157 -4.792 1.00 0.00 N ATOM 924 CA LYS A 59 -4.396 1.413 -4.142 1.00 0.00 C ATOM 925 C LYS A 59 -4.210 2.488 -3.070 1.00 0.00 C ATOM 926 O LYS A 59 -5.091 3.320 -2.861 1.00 0.00 O ATOM 927 CB LYS A 59 -4.997 0.110 -3.610 1.00 0.00 C ATOM 928 CG LYS A 59 -6.486 0.015 -3.948 1.00 0.00 C ATOM 929 CD LYS A 59 -7.119 -1.215 -3.294 1.00 0.00 C ATOM 930 CE LYS A 59 -8.630 -1.245 -3.530 1.00 0.00 C ATOM 931 NZ LYS A 59 -9.276 -2.225 -2.629 1.00 0.00 N ATOM 0 H LYS A 59 -2.542 0.454 -4.333 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.119 1.801 -4.860 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.468 -0.741 -4.040 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.862 0.057 -2.530 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.998 0.916 -3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.615 -0.037 -5.029 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.666 -2.120 -3.699 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.915 -1.208 -2.223 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -9.050 -0.254 -3.360 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.837 -1.505 -4.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.301 -2.233 -2.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.887 -3.172 -2.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -9.094 -1.960 -1.640 1.00 0.00 H new ATOM 945 N ILE A 60 -3.057 2.435 -2.418 1.00 0.00 N ATOM 946 CA ILE A 60 -2.745 3.394 -1.372 1.00 0.00 C ATOM 947 C ILE A 60 -2.742 4.805 -1.964 1.00 0.00 C ATOM 948 O ILE A 60 -3.284 5.734 -1.367 1.00 0.00 O ATOM 949 CB ILE A 60 -1.436 3.018 -0.674 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.589 1.713 0.111 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.936 4.163 0.209 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.260 1.294 0.742 1.00 0.00 C ATOM 0 H ILE A 60 -2.328 1.743 -2.594 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.511 3.374 -0.597 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.678 2.847 -1.439 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.342 1.839 0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.945 0.925 -0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.005 3.869 0.693 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.763 5.047 -0.405 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.684 4.390 0.969 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.396 0.364 1.294 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.484 1.146 -0.041 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.081 2.073 1.423 1.00 0.00 H new ATOM 964 N GLU A 61 -2.125 4.921 -3.131 1.00 0.00 N ATOM 965 CA GLU A 61 -2.045 6.203 -3.810 1.00 0.00 C ATOM 966 C GLU A 61 -3.439 6.820 -3.947 1.00 0.00 C ATOM 967 O GLU A 61 -3.575 8.037 -4.060 1.00 0.00 O ATOM 968 CB GLU A 61 -1.372 6.059 -5.177 1.00 0.00 C ATOM 969 CG GLU A 61 0.096 5.658 -5.025 1.00 0.00 C ATOM 970 CD GLU A 61 0.936 6.833 -4.519 1.00 0.00 C ATOM 971 OE1 GLU A 61 0.926 7.876 -5.208 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.569 6.661 -3.455 1.00 0.00 O ATOM 0 H GLU A 61 -1.676 4.149 -3.623 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.431 6.873 -3.208 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.898 5.310 -5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.441 7.001 -5.721 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.178 4.822 -4.331 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.484 5.315 -5.984 1.00 0.00 H new ATOM 979 N ILE A 62 -4.439 5.951 -3.934 1.00 0.00 N ATOM 980 CA ILE A 62 -5.817 6.395 -4.055 1.00 0.00 C ATOM 981 C ILE A 62 -6.366 6.727 -2.666 1.00 0.00 C ATOM 982 O ILE A 62 -6.748 7.865 -2.402 1.00 0.00 O ATOM 983 CB ILE A 62 -6.649 5.358 -4.814 1.00 0.00 C ATOM 984 CG1 ILE A 62 -5.948 4.932 -6.105 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.065 5.875 -5.073 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.446 3.563 -6.573 1.00 0.00 C ATOM 0 H ILE A 62 -4.322 4.942 -3.842 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.872 7.309 -4.646 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.741 4.469 -4.190 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.128 5.674 -6.883 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.871 4.895 -5.943 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.635 5.119 -5.613 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.554 6.088 -4.122 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.016 6.787 -5.668 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -5.932 3.284 -7.493 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.242 2.819 -5.803 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.519 3.610 -6.757 1.00 0.00 H new ATOM 998 N LEU A 63 -6.388 5.711 -1.815 1.00 0.00 N ATOM 999 CA LEU A 63 -6.883 5.881 -0.460 1.00 0.00 C ATOM 1000 C LEU A 63 -6.381 7.213 0.099 1.00 0.00 C ATOM 1001 O LEU A 63 -7.153 7.981 0.672 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.511 4.673 0.402 1.00 0.00 C ATOM 1003 CG LEU A 63 -7.287 3.384 0.122 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -6.522 2.161 0.631 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.700 3.459 0.705 1.00 0.00 C ATOM 0 H LEU A 63 -6.071 4.768 -2.038 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.972 5.924 -0.455 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.448 4.470 0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.656 4.940 1.449 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.388 3.273 -0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.096 1.259 0.419 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.555 2.102 0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.369 2.249 1.707 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.231 2.531 0.493 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.641 3.605 1.784 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.236 4.295 0.255 1.00 0.00 H new