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 -36:sc= 0.751 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0182 X(o=-0.018,f=-0.004) USER MOD Single : A 49 THR OG1 : rot 53:sc= -0.0673 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 2.094 -0.361 -14.016 1.00 0.00 N ATOM 346 CA THR A 26 3.068 0.549 -14.595 1.00 0.00 C ATOM 347 C THR A 26 3.926 1.180 -13.497 1.00 0.00 C ATOM 348 O THR A 26 4.274 2.357 -13.575 1.00 0.00 O ATOM 349 CB THR A 26 2.312 1.575 -15.440 1.00 0.00 C ATOM 350 OG1 THR A 26 1.174 1.906 -14.650 1.00 0.00 O ATOM 351 CG2 THR A 26 1.718 0.964 -16.711 1.00 0.00 C ATOM 0 HA THR A 26 3.765 0.021 -15.246 1.00 0.00 H new ATOM 0 HB THR A 26 2.985 2.389 -15.709 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.862 1.107 -14.175 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.192 1.735 -17.274 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.518 0.549 -17.324 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.020 0.172 -16.442 1.00 0.00 H new ATOM 359 N LEU A 27 4.244 0.369 -12.499 1.00 0.00 N ATOM 360 CA LEU A 27 5.056 0.833 -11.386 1.00 0.00 C ATOM 361 C LEU A 27 6.005 -0.286 -10.951 1.00 0.00 C ATOM 362 O LEU A 27 5.567 -1.301 -10.412 1.00 0.00 O ATOM 363 CB LEU A 27 4.167 1.359 -10.258 1.00 0.00 C ATOM 364 CG LEU A 27 3.071 2.344 -10.670 1.00 0.00 C ATOM 365 CD1 LEU A 27 2.180 2.704 -9.480 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.672 3.586 -11.333 1.00 0.00 C ATOM 0 H LEU A 27 3.954 -0.607 -12.437 1.00 0.00 H new ATOM 0 HA LEU A 27 5.676 1.676 -11.692 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.696 0.508 -9.766 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.803 1.843 -9.517 1.00 0.00 H new ATOM 0 HG LEU A 27 2.436 1.858 -11.411 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.410 3.405 -9.801 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.709 1.801 -9.092 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.785 3.163 -8.698 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.872 4.270 -11.616 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.344 4.083 -10.633 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.229 3.290 -12.222 1.00 0.00 H new ATOM 378 N SER A 28 7.286 -0.062 -11.201 1.00 0.00 N ATOM 379 CA SER A 28 8.301 -1.038 -10.842 1.00 0.00 C ATOM 380 C SER A 28 8.449 -1.103 -9.321 1.00 0.00 C ATOM 381 O SER A 28 8.029 -0.189 -8.613 1.00 0.00 O ATOM 382 CB SER A 28 9.644 -0.702 -11.493 1.00 0.00 C ATOM 383 OG SER A 28 9.647 -0.987 -12.889 1.00 0.00 O ATOM 0 H SER A 28 7.645 0.782 -11.648 1.00 0.00 H new ATOM 0 HA SER A 28 7.984 -2.013 -11.212 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.868 0.353 -11.338 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.436 -1.271 -11.005 1.00 0.00 H new ATOM 0 HG SER A 28 10.521 -0.757 -13.268 1.00 0.00 H new ATOM 389 N ARG A 29 9.048 -2.192 -8.862 1.00 0.00 N ATOM 390 CA ARG A 29 9.257 -2.388 -7.438 1.00 0.00 C ATOM 391 C ARG A 29 9.637 -1.065 -6.770 1.00 0.00 C ATOM 392 O ARG A 29 8.967 -0.621 -5.839 1.00 0.00 O ATOM 393 CB ARG A 29 10.360 -3.416 -7.179 1.00 0.00 C ATOM 394 CG ARG A 29 11.566 -3.168 -8.089 1.00 0.00 C ATOM 395 CD ARG A 29 12.144 -4.487 -8.605 1.00 0.00 C ATOM 396 NE ARG A 29 13.302 -4.891 -7.777 1.00 0.00 N ATOM 397 CZ ARG A 29 14.454 -4.209 -7.713 1.00 0.00 C ATOM 398 NH1 ARG A 29 14.608 -3.086 -8.428 1.00 0.00 N ATOM 399 NH2 ARG A 29 15.451 -4.650 -6.934 1.00 0.00 N ATOM 0 H ARG A 29 9.395 -2.948 -9.452 1.00 0.00 H new ATOM 0 HA ARG A 29 8.323 -2.759 -7.015 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.671 -3.366 -6.135 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.973 -4.421 -7.348 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.268 -2.543 -8.931 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.333 -2.620 -7.541 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.379 -5.263 -8.579 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.451 -4.377 -9.645 1.00 0.00 H new ATOM 0 HE ARG A 29 13.218 -5.742 -7.220 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.849 -2.751 -9.021 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.485 -2.567 -8.380 1.00 0.00 H new ATOM 0 HH21 ARG A 29 15.333 -5.505 -6.390 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.328 -4.131 -6.885 1.00 0.00 H new ATOM 413 N GLN A 30 10.710 -0.472 -7.272 1.00 0.00 N ATOM 414 CA GLN A 30 11.186 0.792 -6.736 1.00 0.00 C ATOM 415 C GLN A 30 10.068 1.836 -6.765 1.00 0.00 C ATOM 416 O GLN A 30 9.844 2.537 -5.779 1.00 0.00 O ATOM 417 CB GLN A 30 12.416 1.284 -7.502 1.00 0.00 C ATOM 418 CG GLN A 30 13.428 1.932 -6.556 1.00 0.00 C ATOM 419 CD GLN A 30 14.817 1.316 -6.734 1.00 0.00 C ATOM 420 OE1 GLN A 30 15.381 1.293 -7.816 1.00 0.00 O ATOM 421 NE2 GLN A 30 15.336 0.818 -5.615 1.00 0.00 N ATOM 0 H GLN A 30 11.263 -0.843 -8.044 1.00 0.00 H new ATOM 0 HA GLN A 30 11.483 0.636 -5.699 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.883 0.448 -8.023 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.112 2.003 -8.263 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.475 3.004 -6.747 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.100 1.806 -5.524 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.811 0.870 -4.742 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.259 0.384 -5.630 1.00 0.00 H new ATOM 430 N GLU A 31 9.396 1.906 -7.904 1.00 0.00 N ATOM 431 CA GLU A 31 8.307 2.852 -8.074 1.00 0.00 C ATOM 432 C GLU A 31 7.229 2.616 -7.015 1.00 0.00 C ATOM 433 O GLU A 31 6.495 3.535 -6.655 1.00 0.00 O ATOM 434 CB GLU A 31 7.719 2.765 -9.484 1.00 0.00 C ATOM 435 CG GLU A 31 7.329 4.151 -10.002 1.00 0.00 C ATOM 436 CD GLU A 31 8.536 5.092 -10.010 1.00 0.00 C ATOM 437 OE1 GLU A 31 9.295 5.032 -11.001 1.00 0.00 O ATOM 438 OE2 GLU A 31 8.670 5.851 -9.026 1.00 0.00 O ATOM 0 H GLU A 31 9.585 1.322 -8.719 1.00 0.00 H new ATOM 0 HA GLU A 31 8.703 3.859 -7.943 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.446 2.312 -10.158 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.844 2.116 -9.477 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.923 4.066 -11.010 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.541 4.569 -9.375 1.00 0.00 H new ATOM 445 N VAL A 32 7.167 1.379 -6.545 1.00 0.00 N ATOM 446 CA VAL A 32 6.190 1.010 -5.534 1.00 0.00 C ATOM 447 C VAL A 32 6.812 1.174 -4.146 1.00 0.00 C ATOM 448 O VAL A 32 6.119 1.508 -3.187 1.00 0.00 O ATOM 449 CB VAL A 32 5.676 -0.408 -5.796 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.768 -0.880 -4.658 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.956 -0.490 -7.143 1.00 0.00 C ATOM 0 H VAL A 32 7.777 0.619 -6.845 1.00 0.00 H new ATOM 0 HA VAL A 32 5.323 1.669 -5.581 1.00 0.00 H new ATOM 0 HB VAL A 32 6.537 -1.075 -5.836 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.416 -1.890 -4.868 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.327 -0.878 -3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.914 -0.209 -4.572 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.601 -1.508 -7.304 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.108 0.195 -7.145 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.645 -0.215 -7.941 1.00 0.00 H new ATOM 461 N ILE A 33 8.113 0.930 -4.083 1.00 0.00 N ATOM 462 CA ILE A 33 8.837 1.046 -2.829 1.00 0.00 C ATOM 463 C ILE A 33 8.881 2.516 -2.405 1.00 0.00 C ATOM 464 O ILE A 33 8.734 2.830 -1.225 1.00 0.00 O ATOM 465 CB ILE A 33 10.218 0.398 -2.945 1.00 0.00 C ATOM 466 CG1 ILE A 33 10.105 -1.127 -2.996 1.00 0.00 C ATOM 467 CG2 ILE A 33 11.140 0.867 -1.817 1.00 0.00 C ATOM 468 CD1 ILE A 33 11.385 -1.753 -3.553 1.00 0.00 C ATOM 0 H ILE A 33 8.684 0.652 -4.881 1.00 0.00 H new ATOM 0 HA ILE A 33 8.320 0.501 -2.039 1.00 0.00 H new ATOM 0 HB ILE A 33 10.669 0.719 -3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.912 -1.515 -1.996 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.256 -1.412 -3.618 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.115 0.392 -1.923 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.257 1.950 -1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.706 0.594 -0.855 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.278 -2.837 -3.579 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.562 -1.382 -4.562 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.228 -1.486 -2.915 1.00 0.00 H new ATOM 480 N ARG A 34 9.085 3.377 -3.391 1.00 0.00 N ATOM 481 CA ARG A 34 9.150 4.806 -3.135 1.00 0.00 C ATOM 482 C ARG A 34 7.930 5.257 -2.330 1.00 0.00 C ATOM 483 O ARG A 34 8.033 5.516 -1.132 1.00 0.00 O ATOM 484 CB ARG A 34 9.211 5.598 -4.443 1.00 0.00 C ATOM 485 CG ARG A 34 10.643 6.041 -4.749 1.00 0.00 C ATOM 486 CD ARG A 34 11.079 5.566 -6.136 1.00 0.00 C ATOM 487 NE ARG A 34 10.593 6.508 -7.169 1.00 0.00 N ATOM 488 CZ ARG A 34 11.031 7.767 -7.304 1.00 0.00 C ATOM 489 NH1 ARG A 34 11.967 8.243 -6.472 1.00 0.00 N ATOM 490 NH2 ARG A 34 10.533 8.550 -8.271 1.00 0.00 N ATOM 0 H ARG A 34 9.207 3.113 -4.369 1.00 0.00 H new ATOM 0 HA ARG A 34 10.058 4.999 -2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.833 4.985 -5.261 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.563 6.472 -4.374 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.711 7.128 -4.695 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.320 5.641 -3.994 1.00 0.00 H new ATOM 0 HD2 ARG A 34 12.166 5.494 -6.180 1.00 0.00 H new ATOM 0 HD3 ARG A 34 10.685 4.568 -6.328 1.00 0.00 H new ATOM 0 HE ARG A 34 9.880 6.178 -7.819 1.00 0.00 H new ATOM 0 HH11 ARG A 34 12.346 7.647 -5.736 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.301 9.201 -6.575 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.820 8.187 -8.904 1.00 0.00 H new ATOM 0 HH22 ARG A 34 10.867 9.508 -8.374 1.00 0.00 H new ATOM 504 N ARG A 35 6.802 5.338 -3.020 1.00 0.00 N ATOM 505 CA ARG A 35 5.563 5.753 -2.385 1.00 0.00 C ATOM 506 C ARG A 35 5.427 5.099 -1.008 1.00 0.00 C ATOM 507 O ARG A 35 5.413 5.787 0.011 1.00 0.00 O ATOM 508 CB ARG A 35 4.352 5.379 -3.241 1.00 0.00 C ATOM 509 CG ARG A 35 4.240 6.293 -4.463 1.00 0.00 C ATOM 510 CD ARG A 35 4.465 5.509 -5.757 1.00 0.00 C ATOM 511 NE ARG A 35 3.883 6.244 -6.902 1.00 0.00 N ATOM 512 CZ ARG A 35 4.521 7.207 -7.580 1.00 0.00 C ATOM 513 NH1 ARG A 35 5.767 7.558 -7.232 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.914 7.820 -8.605 1.00 0.00 N ATOM 0 H ARG A 35 6.720 5.123 -4.014 1.00 0.00 H new ATOM 0 HA ARG A 35 5.594 6.837 -2.275 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.438 4.342 -3.565 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.443 5.452 -2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.255 6.760 -4.483 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.972 7.097 -4.389 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.532 5.355 -5.918 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.009 4.522 -5.678 1.00 0.00 H new ATOM 0 HE ARG A 35 2.936 6.002 -7.193 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.229 7.092 -6.451 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.253 8.291 -7.748 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.966 7.553 -8.869 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.400 8.553 -9.121 1.00 0.00 H new ATOM 528 N LEU A 36 5.332 3.778 -1.023 1.00 0.00 N ATOM 529 CA LEU A 36 5.198 3.023 0.211 1.00 0.00 C ATOM 530 C LEU A 36 6.103 3.638 1.281 1.00 0.00 C ATOM 531 O LEU A 36 5.619 4.164 2.282 1.00 0.00 O ATOM 532 CB LEU A 36 5.462 1.537 -0.038 1.00 0.00 C ATOM 533 CG LEU A 36 4.474 0.826 -0.965 1.00 0.00 C ATOM 534 CD1 LEU A 36 5.019 -0.533 -1.408 1.00 0.00 C ATOM 535 CD2 LEU A 36 3.097 0.706 -0.311 1.00 0.00 C ATOM 0 H LEU A 36 5.345 3.211 -1.871 1.00 0.00 H new ATOM 0 HA LEU A 36 4.176 3.083 0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.463 1.431 -0.457 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.463 1.022 0.923 1.00 0.00 H new ATOM 0 HG LEU A 36 4.352 1.432 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.298 -1.017 -2.066 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.959 -0.392 -1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.189 -1.160 -0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.414 0.197 -0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.182 0.134 0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.712 1.701 -0.088 1.00 0.00 H new ATOM 547 N ARG A 37 7.402 3.551 1.032 1.00 0.00 N ATOM 548 CA ARG A 37 8.379 4.093 1.961 1.00 0.00 C ATOM 549 C ARG A 37 7.967 5.497 2.407 1.00 0.00 C ATOM 550 O ARG A 37 7.892 5.775 3.603 1.00 0.00 O ATOM 551 CB ARG A 37 9.769 4.155 1.324 1.00 0.00 C ATOM 552 CG ARG A 37 10.612 2.944 1.729 1.00 0.00 C ATOM 553 CD ARG A 37 12.089 3.323 1.856 1.00 0.00 C ATOM 554 NE ARG A 37 12.872 2.157 2.323 1.00 0.00 N ATOM 555 CZ ARG A 37 13.264 1.149 1.531 1.00 0.00 C ATOM 556 NH1 ARG A 37 12.948 1.159 0.228 1.00 0.00 N ATOM 557 NH2 ARG A 37 13.972 0.132 2.041 1.00 0.00 N ATOM 0 H ARG A 37 7.800 3.114 0.201 1.00 0.00 H new ATOM 0 HA ARG A 37 8.417 3.431 2.826 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.674 4.190 0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.273 5.072 1.630 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.252 2.546 2.678 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.498 2.153 0.988 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.469 3.665 0.893 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.202 4.151 2.556 1.00 0.00 H new ATOM 0 HE ARG A 37 13.129 2.118 3.309 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.410 1.933 -0.160 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.246 0.392 -0.375 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.213 0.125 3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.270 -0.635 1.438 1.00 0.00 H new ATOM 571 N GLU A 38 7.710 6.345 1.422 1.00 0.00 N ATOM 572 CA GLU A 38 7.307 7.713 1.698 1.00 0.00 C ATOM 573 C GLU A 38 6.042 7.731 2.558 1.00 0.00 C ATOM 574 O GLU A 38 5.831 8.658 3.339 1.00 0.00 O ATOM 575 CB GLU A 38 7.098 8.495 0.400 1.00 0.00 C ATOM 576 CG GLU A 38 8.376 9.231 -0.009 1.00 0.00 C ATOM 577 CD GLU A 38 8.601 10.466 0.866 1.00 0.00 C ATOM 578 OE1 GLU A 38 8.259 10.382 2.065 1.00 0.00 O ATOM 579 OE2 GLU A 38 9.109 11.467 0.315 1.00 0.00 O ATOM 0 H GLU A 38 7.773 6.111 0.431 1.00 0.00 H new ATOM 0 HA GLU A 38 8.107 8.202 2.254 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.797 7.813 -0.395 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.287 9.212 0.530 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.230 8.559 0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.309 9.529 -1.055 1.00 0.00 H new ATOM 586 N ARG A 39 5.234 6.695 2.387 1.00 0.00 N ATOM 587 CA ARG A 39 3.995 6.580 3.138 1.00 0.00 C ATOM 588 C ARG A 39 4.253 5.903 4.486 1.00 0.00 C ATOM 589 O ARG A 39 3.435 6.000 5.400 1.00 0.00 O ATOM 590 CB ARG A 39 2.953 5.773 2.362 1.00 0.00 C ATOM 591 CG ARG A 39 2.877 6.234 0.905 1.00 0.00 C ATOM 592 CD ARG A 39 1.440 6.591 0.517 1.00 0.00 C ATOM 593 NE ARG A 39 1.337 8.041 0.237 1.00 0.00 N ATOM 594 CZ ARG A 39 1.188 8.979 1.182 1.00 0.00 C ATOM 595 NH1 ARG A 39 1.124 8.627 2.473 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.103 10.271 0.835 1.00 0.00 N ATOM 0 H ARG A 39 5.413 5.928 1.739 1.00 0.00 H new ATOM 0 HA ARG A 39 3.611 7.587 3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.207 4.714 2.399 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.977 5.884 2.834 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.523 7.100 0.760 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.249 5.446 0.251 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.139 6.020 -0.362 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.758 6.318 1.323 1.00 0.00 H new ATOM 0 HE ARG A 39 1.382 8.345 -0.736 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.189 7.644 2.737 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.011 9.342 3.192 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.152 10.539 -0.148 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.990 10.986 1.554 1.00 0.00 H new ATOM 610 N GLY A 40 5.393 5.233 4.567 1.00 0.00 N ATOM 611 CA GLY A 40 5.769 4.541 5.788 1.00 0.00 C ATOM 612 C GLY A 40 5.319 3.079 5.750 1.00 0.00 C ATOM 613 O GLY A 40 5.442 2.362 6.742 1.00 0.00 O ATOM 0 H GLY A 40 6.069 5.155 3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.850 4.589 5.920 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.321 5.041 6.647 1.00 0.00 H new ATOM 617 N GLU A 41 4.808 2.680 4.595 1.00 0.00 N ATOM 618 CA GLU A 41 4.339 1.317 4.414 1.00 0.00 C ATOM 619 C GLU A 41 5.525 0.367 4.233 1.00 0.00 C ATOM 620 O GLU A 41 6.609 0.791 3.834 1.00 0.00 O ATOM 621 CB GLU A 41 3.374 1.221 3.231 1.00 0.00 C ATOM 622 CG GLU A 41 2.218 2.211 3.385 1.00 0.00 C ATOM 623 CD GLU A 41 1.017 1.550 4.065 1.00 0.00 C ATOM 624 OE1 GLU A 41 0.893 0.314 3.923 1.00 0.00 O ATOM 625 OE2 GLU A 41 0.250 2.295 4.712 1.00 0.00 O ATOM 0 H GLU A 41 4.708 3.277 3.774 1.00 0.00 H new ATOM 0 HA GLU A 41 3.794 1.020 5.310 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.909 1.423 2.303 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.982 0.207 3.158 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.545 3.070 3.971 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.924 2.588 2.405 1.00 0.00 H new ATOM 632 N PRO A 42 5.273 -0.933 4.542 1.00 0.00 N ATOM 633 CA PRO A 42 6.308 -1.946 4.417 1.00 0.00 C ATOM 634 C PRO A 42 6.548 -2.306 2.950 1.00 0.00 C ATOM 635 O PRO A 42 5.651 -2.806 2.274 1.00 0.00 O ATOM 636 CB PRO A 42 5.809 -3.121 5.243 1.00 0.00 C ATOM 637 CG PRO A 42 4.315 -2.904 5.417 1.00 0.00 C ATOM 638 CD PRO A 42 4.002 -1.471 5.017 1.00 0.00 C ATOM 0 HA PRO A 42 7.278 -1.604 4.779 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.010 -4.066 4.739 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.313 -3.161 6.209 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.753 -3.604 4.799 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.021 -3.085 6.451 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.241 -1.435 4.238 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.621 -0.898 5.862 1.00 0.00 H new ATOM 646 N ILE A 43 7.765 -2.037 2.500 1.00 0.00 N ATOM 647 CA ILE A 43 8.136 -2.326 1.125 1.00 0.00 C ATOM 648 C ILE A 43 7.779 -3.777 0.799 1.00 0.00 C ATOM 649 O ILE A 43 7.294 -4.072 -0.292 1.00 0.00 O ATOM 650 CB ILE A 43 9.608 -1.986 0.884 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.517 -2.802 1.804 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.853 -0.482 1.022 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.971 -2.742 1.332 1.00 0.00 C ATOM 0 H ILE A 43 8.507 -1.622 3.064 1.00 0.00 H new ATOM 0 HA ILE A 43 7.571 -1.696 0.438 1.00 0.00 H new ATOM 0 HB ILE A 43 9.859 -2.260 -0.141 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.446 -2.421 2.823 1.00 0.00 H new ATOM 0 HG13 ILE A 43 10.181 -3.839 1.827 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.907 -0.267 0.846 1.00 0.00 H new ATOM 0 HG22 ILE A 43 9.247 0.054 0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.580 -0.160 2.027 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.596 -3.330 2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 43 12.043 -3.146 0.322 1.00 0.00 H new ATOM 0 HD13 ILE A 43 12.312 -1.707 1.333 1.00 0.00 H new ATOM 665 N ARG A 44 8.032 -4.647 1.767 1.00 0.00 N ATOM 666 CA ARG A 44 7.743 -6.061 1.597 1.00 0.00 C ATOM 667 C ARG A 44 7.121 -6.632 2.872 1.00 0.00 C ATOM 668 O ARG A 44 7.768 -6.677 3.917 1.00 0.00 O ATOM 669 CB ARG A 44 9.013 -6.845 1.261 1.00 0.00 C ATOM 670 CG ARG A 44 8.719 -8.343 1.151 1.00 0.00 C ATOM 671 CD ARG A 44 7.764 -8.630 -0.010 1.00 0.00 C ATOM 672 NE ARG A 44 8.296 -9.732 -0.842 1.00 0.00 N ATOM 673 CZ ARG A 44 8.249 -11.025 -0.495 1.00 0.00 C ATOM 674 NH1 ARG A 44 7.695 -11.387 0.670 1.00 0.00 N ATOM 675 NH2 ARG A 44 8.757 -11.957 -1.313 1.00 0.00 N ATOM 0 H ARG A 44 8.434 -4.400 2.671 1.00 0.00 H new ATOM 0 HA ARG A 44 7.039 -6.160 0.770 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.431 -6.483 0.322 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.765 -6.674 2.031 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.650 -8.890 1.005 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.282 -8.701 2.083 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.780 -8.897 0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.637 -7.734 -0.617 1.00 0.00 H new ATOM 0 HE ARG A 44 8.725 -9.492 -1.736 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.309 -10.678 1.293 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.659 -12.372 0.934 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.179 -11.682 -2.200 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.721 -12.942 -1.049 1.00 0.00 H new ATOM 689 N LEU A 45 5.871 -7.054 2.745 1.00 0.00 N ATOM 690 CA LEU A 45 5.154 -7.621 3.875 1.00 0.00 C ATOM 691 C LEU A 45 5.676 -9.033 4.148 1.00 0.00 C ATOM 692 O LEU A 45 6.679 -9.451 3.571 1.00 0.00 O ATOM 693 CB LEU A 45 3.644 -7.559 3.636 1.00 0.00 C ATOM 694 CG LEU A 45 2.933 -6.311 4.162 1.00 0.00 C ATOM 695 CD1 LEU A 45 1.712 -5.974 3.304 1.00 0.00 C ATOM 696 CD2 LEU A 45 2.568 -6.470 5.640 1.00 0.00 C ATOM 0 H LEU A 45 5.337 -7.015 1.877 1.00 0.00 H new ATOM 0 HA LEU A 45 5.336 -7.034 4.775 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.463 -7.632 2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.187 -8.435 4.097 1.00 0.00 H new ATOM 0 HG LEU A 45 3.621 -5.469 4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.224 -5.083 3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.028 -5.789 2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.012 -6.809 3.323 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.064 -5.569 5.989 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.905 -7.327 5.761 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.475 -6.628 6.224 1.00 0.00 H new ATOM 708 N PHE A 46 4.973 -9.730 5.029 1.00 0.00 N ATOM 709 CA PHE A 46 5.353 -11.086 5.386 1.00 0.00 C ATOM 710 C PHE A 46 4.643 -12.107 4.494 1.00 0.00 C ATOM 711 O PHE A 46 3.759 -12.828 4.953 1.00 0.00 O ATOM 712 CB PHE A 46 4.919 -11.305 6.837 1.00 0.00 C ATOM 713 CG PHE A 46 5.818 -12.265 7.617 1.00 0.00 C ATOM 714 CD1 PHE A 46 6.101 -13.495 7.110 1.00 0.00 C ATOM 715 CD2 PHE A 46 6.334 -11.890 8.818 1.00 0.00 C ATOM 716 CE1 PHE A 46 6.936 -14.387 7.834 1.00 0.00 C ATOM 717 CE2 PHE A 46 7.169 -12.781 9.542 1.00 0.00 C ATOM 718 CZ PHE A 46 7.452 -14.011 9.035 1.00 0.00 C ATOM 0 H PHE A 46 4.142 -9.381 5.506 1.00 0.00 H new ATOM 0 HA PHE A 46 6.428 -11.217 5.259 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.901 -10.343 7.349 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.899 -11.690 6.846 1.00 0.00 H new ATOM 0 HD1 PHE A 46 5.691 -13.793 6.157 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.108 -10.914 9.221 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.161 -15.363 7.431 1.00 0.00 H new ATOM 0 HE2 PHE A 46 7.579 -12.482 10.495 1.00 0.00 H new ATOM 0 HZ PHE A 46 8.087 -14.689 9.586 1.00 0.00 H new ATOM 728 N GLY A 47 5.058 -12.135 3.236 1.00 0.00 N ATOM 729 CA GLY A 47 4.473 -13.056 2.276 1.00 0.00 C ATOM 730 C GLY A 47 3.756 -12.298 1.157 1.00 0.00 C ATOM 731 O GLY A 47 2.585 -12.553 0.881 1.00 0.00 O ATOM 0 H GLY A 47 5.792 -11.535 2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.253 -13.688 1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.769 -13.716 2.782 1.00 0.00 H new ATOM 735 N GLU A 48 4.490 -11.382 0.542 1.00 0.00 N ATOM 736 CA GLU A 48 3.938 -10.585 -0.541 1.00 0.00 C ATOM 737 C GLU A 48 4.763 -10.779 -1.815 1.00 0.00 C ATOM 738 O GLU A 48 5.869 -11.315 -1.768 1.00 0.00 O ATOM 739 CB GLU A 48 3.867 -9.107 -0.154 1.00 0.00 C ATOM 740 CG GLU A 48 2.435 -8.701 0.201 1.00 0.00 C ATOM 741 CD GLU A 48 2.243 -7.190 0.062 1.00 0.00 C ATOM 742 OE1 GLU A 48 3.167 -6.459 0.481 1.00 0.00 O ATOM 743 OE2 GLU A 48 1.177 -6.799 -0.461 1.00 0.00 O ATOM 0 H GLU A 48 5.462 -11.174 0.773 1.00 0.00 H new ATOM 0 HA GLU A 48 2.920 -10.925 -0.734 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.523 -8.918 0.695 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.229 -8.494 -0.979 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.733 -9.222 -0.451 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.209 -9.007 1.222 1.00 0.00 H new ATOM 750 N THR A 49 4.193 -10.332 -2.925 1.00 0.00 N ATOM 751 CA THR A 49 4.862 -10.450 -4.210 1.00 0.00 C ATOM 752 C THR A 49 4.855 -9.105 -4.939 1.00 0.00 C ATOM 753 O THR A 49 4.351 -8.113 -4.415 1.00 0.00 O ATOM 754 CB THR A 49 4.180 -11.571 -4.996 1.00 0.00 C ATOM 755 OG1 THR A 49 4.943 -11.667 -6.196 1.00 0.00 O ATOM 756 CG2 THR A 49 2.780 -11.183 -5.475 1.00 0.00 C ATOM 0 H THR A 49 3.276 -9.888 -2.961 1.00 0.00 H new ATOM 0 HA THR A 49 5.913 -10.712 -4.087 1.00 0.00 H new ATOM 0 HB THR A 49 4.116 -12.463 -4.373 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.892 -11.771 -5.973 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.341 -12.014 -6.027 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.153 -10.948 -4.615 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.847 -10.311 -6.125 1.00 0.00 H new ATOM 764 N ASP A 50 5.421 -9.116 -6.137 1.00 0.00 N ATOM 765 CA ASP A 50 5.487 -7.909 -6.944 1.00 0.00 C ATOM 766 C ASP A 50 4.081 -7.323 -7.094 1.00 0.00 C ATOM 767 O ASP A 50 3.881 -6.124 -6.908 1.00 0.00 O ATOM 768 CB ASP A 50 6.025 -8.211 -8.344 1.00 0.00 C ATOM 769 CG ASP A 50 7.443 -7.706 -8.615 1.00 0.00 C ATOM 770 OD1 ASP A 50 7.816 -6.695 -7.982 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.123 -8.342 -9.449 1.00 0.00 O ATOM 0 H ASP A 50 5.838 -9.941 -6.568 1.00 0.00 H new ATOM 0 HA ASP A 50 6.154 -7.206 -6.445 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.004 -9.290 -8.500 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.352 -7.769 -9.079 1.00 0.00 H new ATOM 776 N TYR A 51 3.143 -8.197 -7.428 1.00 0.00 N ATOM 777 CA TYR A 51 1.762 -7.782 -7.605 1.00 0.00 C ATOM 778 C TYR A 51 1.183 -7.233 -6.300 1.00 0.00 C ATOM 779 O TYR A 51 0.805 -6.065 -6.227 1.00 0.00 O ATOM 780 CB TYR A 51 0.990 -9.042 -8.001 1.00 0.00 C ATOM 781 CG TYR A 51 -0.370 -8.762 -8.644 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.468 -7.872 -9.693 1.00 0.00 C ATOM 783 CD2 TYR A 51 -1.500 -9.401 -8.173 1.00 0.00 C ATOM 784 CE1 TYR A 51 -1.748 -7.609 -10.298 1.00 0.00 C ATOM 785 CE2 TYR A 51 -2.780 -9.138 -8.777 1.00 0.00 C ATOM 786 CZ TYR A 51 -2.841 -8.255 -9.810 1.00 0.00 C ATOM 787 OH TYR A 51 -4.050 -8.006 -10.381 1.00 0.00 O ATOM 0 H TYR A 51 3.312 -9.191 -7.581 1.00 0.00 H new ATOM 0 HA TYR A 51 1.691 -6.995 -8.356 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.596 -9.624 -8.696 1.00 0.00 H new ATOM 0 HB3 TYR A 51 0.841 -9.658 -7.114 1.00 0.00 H new ATOM 0 HD1 TYR A 51 0.416 -7.372 -10.061 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -1.423 -10.098 -7.352 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.838 -6.915 -11.120 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -3.672 -9.631 -8.418 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.740 -8.538 -9.932 1.00 0.00 H new ATOM 797 N ASP A 52 1.132 -8.102 -5.301 1.00 0.00 N ATOM 798 CA ASP A 52 0.605 -7.719 -4.002 1.00 0.00 C ATOM 799 C ASP A 52 1.226 -6.387 -3.578 1.00 0.00 C ATOM 800 O ASP A 52 0.512 -5.421 -3.312 1.00 0.00 O ATOM 801 CB ASP A 52 0.951 -8.762 -2.938 1.00 0.00 C ATOM 802 CG ASP A 52 -0.237 -9.270 -2.119 1.00 0.00 C ATOM 803 OD1 ASP A 52 -1.261 -8.553 -2.100 1.00 0.00 O ATOM 804 OD2 ASP A 52 -0.095 -10.364 -1.531 1.00 0.00 O ATOM 0 H ASP A 52 1.447 -9.070 -5.365 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.479 -7.638 -4.088 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.427 -9.613 -3.426 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.686 -8.334 -2.257 1.00 0.00 H new ATOM 809 N ALA A 53 2.550 -6.377 -3.528 1.00 0.00 N ATOM 810 CA ALA A 53 3.275 -5.179 -3.140 1.00 0.00 C ATOM 811 C ALA A 53 2.789 -3.998 -3.983 1.00 0.00 C ATOM 812 O ALA A 53 2.445 -2.947 -3.446 1.00 0.00 O ATOM 813 CB ALA A 53 4.779 -5.421 -3.289 1.00 0.00 C ATOM 0 H ALA A 53 3.139 -7.179 -3.750 1.00 0.00 H new ATOM 0 HA ALA A 53 3.085 -4.938 -2.094 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.323 -4.522 -2.998 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.079 -6.250 -2.648 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.008 -5.663 -4.327 1.00 0.00 H new ATOM 819 N PHE A 54 2.776 -4.212 -5.291 1.00 0.00 N ATOM 820 CA PHE A 54 2.338 -3.178 -6.214 1.00 0.00 C ATOM 821 C PHE A 54 0.893 -2.765 -5.928 1.00 0.00 C ATOM 822 O PHE A 54 0.635 -1.630 -5.530 1.00 0.00 O ATOM 823 CB PHE A 54 2.417 -3.773 -7.621 1.00 0.00 C ATOM 824 CG PHE A 54 1.702 -2.942 -8.689 1.00 0.00 C ATOM 825 CD1 PHE A 54 2.108 -1.669 -8.945 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.660 -3.476 -9.381 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.445 -0.898 -9.936 1.00 0.00 C ATOM 828 CE2 PHE A 54 -0.003 -2.705 -10.372 1.00 0.00 C ATOM 829 CZ PHE A 54 0.403 -1.432 -10.628 1.00 0.00 C ATOM 0 H PHE A 54 3.062 -5.086 -5.733 1.00 0.00 H new ATOM 0 HA PHE A 54 2.968 -2.294 -6.110 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.465 -3.881 -7.900 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.986 -4.774 -7.606 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.935 -1.245 -8.394 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.337 -4.486 -9.177 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.768 0.112 -10.140 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.830 -3.129 -10.923 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.102 -0.845 -11.381 1.00 0.00 H new ATOM 839 N GLN A 55 -0.012 -3.709 -6.142 1.00 0.00 N ATOM 840 CA GLN A 55 -1.425 -3.457 -5.912 1.00 0.00 C ATOM 841 C GLN A 55 -1.619 -2.670 -4.615 1.00 0.00 C ATOM 842 O GLN A 55 -2.363 -1.690 -4.586 1.00 0.00 O ATOM 843 CB GLN A 55 -2.217 -4.766 -5.884 1.00 0.00 C ATOM 844 CG GLN A 55 -2.142 -5.482 -7.233 1.00 0.00 C ATOM 845 CD GLN A 55 -3.294 -5.056 -8.145 1.00 0.00 C ATOM 846 OE1 GLN A 55 -3.149 -4.220 -9.022 1.00 0.00 O ATOM 847 NE2 GLN A 55 -4.443 -5.675 -7.891 1.00 0.00 N ATOM 0 H GLN A 55 0.205 -4.649 -6.472 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.807 -2.857 -6.738 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.825 -5.416 -5.101 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.258 -4.560 -5.635 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.190 -5.258 -7.715 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.175 -6.560 -7.079 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.496 -6.365 -7.142 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.272 -5.460 -8.445 1.00 0.00 H new ATOM 856 N ARG A 56 -0.939 -3.127 -3.575 1.00 0.00 N ATOM 857 CA ARG A 56 -1.028 -2.477 -2.278 1.00 0.00 C ATOM 858 C ARG A 56 -0.876 -0.962 -2.432 1.00 0.00 C ATOM 859 O ARG A 56 -1.794 -0.208 -2.114 1.00 0.00 O ATOM 860 CB ARG A 56 0.052 -2.997 -1.327 1.00 0.00 C ATOM 861 CG ARG A 56 -0.327 -2.728 0.131 1.00 0.00 C ATOM 862 CD ARG A 56 0.332 -3.745 1.065 1.00 0.00 C ATOM 863 NE ARG A 56 -0.408 -5.026 1.022 1.00 0.00 N ATOM 864 CZ ARG A 56 -1.594 -5.229 1.612 1.00 0.00 C ATOM 865 NH1 ARG A 56 -2.181 -4.237 2.294 1.00 0.00 N ATOM 866 NH2 ARG A 56 -2.192 -6.424 1.520 1.00 0.00 N ATOM 0 H ARG A 56 -0.324 -3.940 -3.603 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.007 -2.706 -1.858 1.00 0.00 H new ATOM 0 HB2 ARG A 56 0.191 -4.067 -1.479 1.00 0.00 H new ATOM 0 HB3 ARG A 56 1.004 -2.517 -1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.020 -1.720 0.410 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.410 -2.774 0.243 1.00 0.00 H new ATOM 0 HD2 ARG A 56 1.369 -3.904 0.769 1.00 0.00 H new ATOM 0 HD3 ARG A 56 0.347 -3.359 2.084 1.00 0.00 H new ATOM 0 HE ARG A 56 0.011 -5.803 0.511 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -1.725 -3.327 2.364 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.084 -4.391 2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.745 -7.180 1.001 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.095 -6.578 1.969 1.00 0.00 H new ATOM 880 N LEU A 57 0.289 -0.563 -2.920 1.00 0.00 N ATOM 881 CA LEU A 57 0.573 0.848 -3.120 1.00 0.00 C ATOM 882 C LEU A 57 -0.417 1.424 -4.134 1.00 0.00 C ATOM 883 O LEU A 57 -1.052 2.445 -3.876 1.00 0.00 O ATOM 884 CB LEU A 57 2.039 1.050 -3.508 1.00 0.00 C ATOM 885 CG LEU A 57 2.438 2.473 -3.906 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.134 2.735 -5.382 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.773 3.504 -2.992 1.00 0.00 C ATOM 0 H LEU A 57 1.048 -1.192 -3.183 1.00 0.00 H new ATOM 0 HA LEU A 57 0.435 1.400 -2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.662 0.740 -2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.269 0.383 -4.339 1.00 0.00 H new ATOM 0 HG LEU A 57 3.515 2.575 -3.776 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.427 3.753 -5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.692 2.030 -5.999 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.066 2.609 -5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.073 4.507 -3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.690 3.411 -3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.082 3.330 -1.961 1.00 0.00 H new ATOM 899 N ARG A 58 -0.517 0.744 -5.267 1.00 0.00 N ATOM 900 CA ARG A 58 -1.419 1.175 -6.322 1.00 0.00 C ATOM 901 C ARG A 58 -2.785 1.539 -5.736 1.00 0.00 C ATOM 902 O ARG A 58 -3.525 2.327 -6.322 1.00 0.00 O ATOM 903 CB ARG A 58 -1.598 0.080 -7.375 1.00 0.00 C ATOM 904 CG ARG A 58 -1.193 0.583 -8.763 1.00 0.00 C ATOM 905 CD ARG A 58 -2.017 1.808 -9.164 1.00 0.00 C ATOM 906 NE ARG A 58 -2.887 1.479 -10.315 1.00 0.00 N ATOM 907 CZ ARG A 58 -4.102 0.925 -10.203 1.00 0.00 C ATOM 908 NH1 ARG A 58 -4.598 0.636 -8.993 1.00 0.00 N ATOM 909 NH2 ARG A 58 -4.821 0.661 -11.303 1.00 0.00 N ATOM 0 H ARG A 58 0.012 -0.102 -5.477 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.979 2.051 -6.798 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.995 -0.788 -7.108 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.638 -0.247 -7.392 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.133 0.836 -8.767 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.334 -0.211 -9.497 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.624 2.139 -8.322 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.354 2.633 -9.423 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.540 1.687 -11.252 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.051 0.838 -8.156 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.523 0.214 -8.908 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.443 0.882 -12.224 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.746 0.239 -11.219 1.00 0.00 H new ATOM 923 N LYS A 59 -3.077 0.947 -4.588 1.00 0.00 N ATOM 924 CA LYS A 59 -4.341 1.199 -3.916 1.00 0.00 C ATOM 925 C LYS A 59 -4.165 2.347 -2.920 1.00 0.00 C ATOM 926 O LYS A 59 -5.075 3.151 -2.728 1.00 0.00 O ATOM 927 CB LYS A 59 -4.878 -0.087 -3.284 1.00 0.00 C ATOM 928 CG LYS A 59 -5.942 0.223 -2.230 1.00 0.00 C ATOM 929 CD LYS A 59 -6.649 -1.054 -1.773 1.00 0.00 C ATOM 930 CE LYS A 59 -6.618 -1.183 -0.249 1.00 0.00 C ATOM 931 NZ LYS A 59 -6.735 -2.602 0.155 1.00 0.00 N ATOM 0 H LYS A 59 -2.460 0.293 -4.106 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.098 1.514 -4.635 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.303 -0.727 -4.058 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.059 -0.641 -2.827 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -5.479 0.713 -1.374 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.672 0.921 -2.640 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -7.682 -1.046 -2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.168 -1.922 -2.225 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.689 -0.764 0.138 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -7.434 -0.606 0.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -6.712 -2.671 1.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -7.633 -2.991 -0.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -5.942 -3.143 -0.245 1.00 0.00 H new ATOM 945 N ILE A 60 -2.988 2.386 -2.314 1.00 0.00 N ATOM 946 CA ILE A 60 -2.680 3.422 -1.342 1.00 0.00 C ATOM 947 C ILE A 60 -2.749 4.790 -2.023 1.00 0.00 C ATOM 948 O ILE A 60 -3.332 5.728 -1.481 1.00 0.00 O ATOM 949 CB ILE A 60 -1.338 3.139 -0.664 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.437 1.925 0.262 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.823 4.379 0.069 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.100 1.654 0.956 1.00 0.00 C ATOM 0 H ILE A 60 -2.236 1.717 -2.477 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.420 3.426 -0.542 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.609 2.895 -1.437 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.211 2.096 1.010 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.737 1.049 -0.312 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.132 4.151 0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.690 5.194 -0.643 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.544 4.677 0.831 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.198 0.786 1.608 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.666 1.459 0.206 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.185 2.523 1.549 1.00 0.00 H new ATOM 964 N GLU A 61 -2.146 4.860 -3.201 1.00 0.00 N ATOM 965 CA GLU A 61 -2.132 6.098 -3.961 1.00 0.00 C ATOM 966 C GLU A 61 -3.558 6.615 -4.162 1.00 0.00 C ATOM 967 O GLU A 61 -3.796 7.821 -4.127 1.00 0.00 O ATOM 968 CB GLU A 61 -1.424 5.908 -5.304 1.00 0.00 C ATOM 969 CG GLU A 61 0.047 5.539 -5.101 1.00 0.00 C ATOM 970 CD GLU A 61 0.844 6.734 -4.573 1.00 0.00 C ATOM 971 OE1 GLU A 61 0.949 7.724 -5.328 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.332 6.629 -3.427 1.00 0.00 O ATOM 0 H GLU A 61 -1.664 4.080 -3.647 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.573 6.843 -3.394 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.924 5.125 -5.875 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.495 6.825 -5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.124 4.708 -4.400 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.474 5.201 -6.045 1.00 0.00 H new ATOM 979 N ILE A 62 -4.470 5.676 -4.367 1.00 0.00 N ATOM 980 CA ILE A 62 -5.866 6.021 -4.573 1.00 0.00 C ATOM 981 C ILE A 62 -6.392 6.759 -3.341 1.00 0.00 C ATOM 982 O ILE A 62 -6.812 7.911 -3.435 1.00 0.00 O ATOM 983 CB ILE A 62 -6.678 4.776 -4.937 1.00 0.00 C ATOM 984 CG1 ILE A 62 -6.126 4.111 -6.200 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.165 5.110 -5.068 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.892 2.826 -6.522 1.00 0.00 C ATOM 0 H ILE A 62 -4.269 4.676 -4.395 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.969 6.700 -5.420 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.581 4.055 -4.125 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.198 4.802 -7.040 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.069 3.884 -6.063 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.719 4.208 -5.327 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.534 5.503 -4.121 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.303 5.857 -5.849 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.480 2.373 -7.424 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.798 2.128 -5.690 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.944 3.060 -6.682 1.00 0.00 H new ATOM 998 N LEU A 63 -6.352 6.065 -2.213 1.00 0.00 N ATOM 999 CA LEU A 63 -6.819 6.640 -0.963 1.00 0.00 C ATOM 1000 C LEU A 63 -6.144 7.996 -0.747 1.00 0.00 C ATOM 1001 O LEU A 63 -6.818 9.022 -0.665 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.608 5.658 0.191 1.00 0.00 C ATOM 1003 CG LEU A 63 -7.372 4.335 0.094 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -6.649 3.227 0.862 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.820 4.503 0.557 1.00 0.00 C ATOM 0 H LEU A 63 -6.003 5.109 -2.139 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.893 6.821 -1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.543 5.436 0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.893 6.152 1.120 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.402 4.034 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.213 2.298 0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.652 3.086 0.445 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.567 3.506 1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.340 3.548 0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.834 4.839 1.594 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.319 5.241 -0.070 1.00 0.00 H new