USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 65 HIS : no HD1:sc= 0.226 K(o=0.16,f=-2.2!) USER MOD Set 1.2: A 67 SER OG : rot 180:sc= -0.066 USER MOD Set 2.1: A 31 CYS SG : rot -108:sc= 2.7 USER MOD Set 2.2: A 40 HIS : no HE2:sc= -1.04! C(o=2!,f=-9.2!) USER MOD Set 2.3: A 56 CYS SG : rot 162:sc= 1.42 USER MOD Set 2.4: A 59 CYS SG : rot 7:sc= -2.34! USER MOD Set 2.5: A 63 TYR OH : rot -135:sc= 1.31 USER MOD Set 3.1: A 28 LYS NZ :NH3+ -119:sc= 0.0405 (180deg=-0.152) USER MOD Set 3.2: A 46 SER OG : rot 180:sc= 0.0913 USER MOD Single : A 25 SER OG : rot 57:sc= 1.23 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -0.0811 X(o=-0.081,f=-0.0068) USER MOD Single : A 51 THR OG1 : rot 131:sc= -0.479 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -7.894 1.838 -5.609 1.00 0.00 N ATOM 352 CA VAL A 22 -8.299 2.167 -4.251 1.00 0.00 C ATOM 353 C VAL A 22 -8.001 3.629 -3.943 1.00 0.00 C ATOM 354 O VAL A 22 -6.872 4.096 -4.137 1.00 0.00 O ATOM 355 CB VAL A 22 -7.587 1.268 -3.214 1.00 0.00 C ATOM 356 CG1 VAL A 22 -8.076 1.577 -1.804 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.796 -0.209 -3.541 1.00 0.00 C ATOM 0 HA VAL A 22 -9.373 1.992 -4.181 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.519 1.481 -3.261 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.562 0.933 -1.091 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.867 2.620 -1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.150 1.399 -1.744 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.286 -0.822 -2.798 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.862 -0.437 -3.530 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.390 -0.424 -4.529 1.00 0.00 H new ATOM 367 N VAL A 23 -9.018 4.343 -3.479 1.00 0.00 N ATOM 368 CA VAL A 23 -8.858 5.723 -3.063 1.00 0.00 C ATOM 369 C VAL A 23 -8.450 5.765 -1.597 1.00 0.00 C ATOM 370 O VAL A 23 -9.184 5.304 -0.716 1.00 0.00 O ATOM 371 CB VAL A 23 -10.150 6.542 -3.267 1.00 0.00 C ATOM 372 CG1 VAL A 23 -9.926 7.999 -2.898 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.645 6.411 -4.704 1.00 0.00 C ATOM 0 H VAL A 23 -9.967 3.983 -3.382 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.083 6.172 -3.684 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.919 6.143 -2.606 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.849 8.559 -3.049 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.627 8.068 -1.852 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.141 8.417 -3.528 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.557 6.995 -4.829 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.880 6.781 -5.387 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.852 5.364 -4.923 1.00 0.00 H new ATOM 383 N VAL A 24 -7.277 6.314 -1.343 1.00 0.00 N ATOM 384 CA VAL A 24 -6.686 6.281 -0.017 1.00 0.00 C ATOM 385 C VAL A 24 -6.485 7.685 0.525 1.00 0.00 C ATOM 386 O VAL A 24 -6.395 8.652 -0.232 1.00 0.00 O ATOM 387 CB VAL A 24 -5.337 5.528 -0.005 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.551 4.050 -0.288 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.369 6.142 -1.007 1.00 0.00 C ATOM 0 H VAL A 24 -6.710 6.792 -2.043 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.385 5.744 0.624 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.897 5.623 0.987 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.591 3.534 -0.276 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.201 3.624 0.476 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.015 3.930 -1.267 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.425 5.597 -0.982 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.796 6.083 -2.008 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.192 7.186 -0.749 1.00 0.00 H new ATOM 399 N SER A 25 -6.431 7.782 1.838 1.00 0.00 N ATOM 400 CA SER A 25 -6.173 9.040 2.505 1.00 0.00 C ATOM 401 C SER A 25 -4.745 9.028 3.049 1.00 0.00 C ATOM 402 O SER A 25 -4.255 10.016 3.602 1.00 0.00 O ATOM 403 CB SER A 25 -7.187 9.232 3.636 1.00 0.00 C ATOM 404 OG SER A 25 -7.074 10.510 4.228 1.00 0.00 O ATOM 0 H SER A 25 -6.564 6.993 2.470 1.00 0.00 H new ATOM 0 HA SER A 25 -6.277 9.870 1.806 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.196 9.099 3.246 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.035 8.465 4.395 1.00 0.00 H new ATOM 0 HG SER A 25 -7.189 11.200 3.541 1.00 0.00 H new ATOM 410 N THR A 26 -4.086 7.892 2.864 1.00 0.00 N ATOM 411 CA THR A 26 -2.741 7.682 3.364 1.00 0.00 C ATOM 412 C THR A 26 -1.745 7.693 2.207 1.00 0.00 C ATOM 413 O THR A 26 -1.990 7.079 1.169 1.00 0.00 O ATOM 414 CB THR A 26 -2.656 6.332 4.106 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.793 6.183 4.968 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.383 6.238 4.930 1.00 0.00 C ATOM 0 H THR A 26 -4.472 7.092 2.362 1.00 0.00 H new ATOM 0 HA THR A 26 -2.496 8.487 4.056 1.00 0.00 H new ATOM 0 HB THR A 26 -2.645 5.535 3.362 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.738 5.324 5.437 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.351 5.276 5.441 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.517 6.329 4.274 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.366 7.041 5.667 1.00 0.00 H new ATOM 424 N TRP A 27 -0.633 8.398 2.383 1.00 0.00 N ATOM 425 CA TRP A 27 0.385 8.489 1.345 1.00 0.00 C ATOM 426 C TRP A 27 1.267 7.244 1.335 1.00 0.00 C ATOM 427 O TRP A 27 1.719 6.799 0.280 1.00 0.00 O ATOM 428 CB TRP A 27 1.240 9.739 1.547 1.00 0.00 C ATOM 429 CG TRP A 27 0.484 11.016 1.342 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.018 11.834 2.310 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.138 11.616 0.088 1.00 0.00 C ATOM 432 NE1 TRP A 27 -0.646 12.912 1.734 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.568 12.798 0.371 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.358 11.269 -1.245 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.055 13.635 -0.633 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.126 12.097 -2.241 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.825 13.270 -1.931 1.00 0.00 C ATOM 0 H TRP A 27 -0.414 8.915 3.235 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.120 8.558 0.381 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.654 9.728 2.555 1.00 0.00 H new ATOM 0 HB3 TRP A 27 2.083 9.709 0.856 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.066 11.660 3.373 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.097 13.674 2.240 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.898 10.368 -1.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.595 14.539 -0.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 0.038 11.835 -3.276 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.189 13.898 -2.731 1.00 0.00 H new ATOM 448 N LYS A 28 1.522 6.690 2.512 1.00 0.00 N ATOM 449 CA LYS A 28 2.290 5.456 2.615 1.00 0.00 C ATOM 450 C LYS A 28 1.348 4.268 2.726 1.00 0.00 C ATOM 451 O LYS A 28 0.734 4.046 3.769 1.00 0.00 O ATOM 452 CB LYS A 28 3.241 5.493 3.816 1.00 0.00 C ATOM 453 CG LYS A 28 4.331 6.550 3.702 1.00 0.00 C ATOM 454 CD LYS A 28 5.341 6.428 4.831 1.00 0.00 C ATOM 455 CE LYS A 28 6.096 5.108 4.767 1.00 0.00 C ATOM 456 NZ LYS A 28 6.937 5.004 3.544 1.00 0.00 N ATOM 0 H LYS A 28 1.211 7.072 3.405 1.00 0.00 H new ATOM 0 HA LYS A 28 2.894 5.353 1.713 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.662 5.677 4.721 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.707 4.514 3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.840 6.448 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.881 7.543 3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.049 7.255 4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.828 6.508 5.789 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.727 5.008 5.650 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.385 4.282 4.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.622 4.193 2.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.846 5.876 2.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.931 4.870 3.817 1.00 0.00 H new ATOM 470 N VAL A 29 1.232 3.513 1.646 1.00 0.00 N ATOM 471 CA VAL A 29 0.275 2.427 1.588 1.00 0.00 C ATOM 472 C VAL A 29 0.960 1.073 1.705 1.00 0.00 C ATOM 473 O VAL A 29 2.029 0.846 1.130 1.00 0.00 O ATOM 474 CB VAL A 29 -0.556 2.477 0.286 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.482 3.684 0.290 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.350 2.506 -0.938 1.00 0.00 C ATOM 0 H VAL A 29 1.789 3.634 0.800 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.396 2.553 2.438 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.163 1.573 0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.059 3.703 -0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.161 3.619 1.140 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.890 4.596 0.367 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.259 2.541 -1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.989 3.388 -0.897 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.970 1.610 -0.953 1.00 0.00 H new ATOM 486 N ALA A 30 0.347 0.189 2.474 1.00 0.00 N ATOM 487 CA ALA A 30 0.820 -1.176 2.596 1.00 0.00 C ATOM 488 C ALA A 30 0.168 -2.038 1.532 1.00 0.00 C ATOM 489 O ALA A 30 -1.006 -2.393 1.641 1.00 0.00 O ATOM 490 CB ALA A 30 0.518 -1.730 3.977 1.00 0.00 C ATOM 0 H ALA A 30 -0.485 0.396 3.026 1.00 0.00 H new ATOM 0 HA ALA A 30 1.901 -1.185 2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.882 -2.755 4.045 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.013 -1.118 4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.558 -1.715 4.148 1.00 0.00 H new ATOM 496 N CYS A 31 0.918 -2.351 0.494 1.00 0.00 N ATOM 497 CA CYS A 31 0.382 -3.103 -0.623 1.00 0.00 C ATOM 498 C CYS A 31 0.847 -4.545 -0.563 1.00 0.00 C ATOM 499 O CYS A 31 1.998 -4.829 -0.227 1.00 0.00 O ATOM 500 CB CYS A 31 0.790 -2.460 -1.949 1.00 0.00 C ATOM 501 SG CYS A 31 -0.017 -3.172 -3.406 1.00 0.00 S ATOM 0 H CYS A 31 1.901 -2.096 0.401 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.706 -3.090 -0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.563 -1.395 -1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.870 -2.551 -2.066 1.00 0.00 H new ATOM 0 HG CYS A 31 0.847 -3.867 -4.084 1.00 0.00 H new ATOM 507 N ASP A 32 -0.066 -5.442 -0.882 1.00 0.00 N ATOM 508 CA ASP A 32 0.194 -6.879 -0.844 1.00 0.00 C ATOM 509 C ASP A 32 -0.382 -7.510 -2.110 1.00 0.00 C ATOM 510 O ASP A 32 -0.616 -8.713 -2.193 1.00 0.00 O ATOM 511 CB ASP A 32 -0.457 -7.478 0.413 1.00 0.00 C ATOM 512 CG ASP A 32 0.011 -8.887 0.733 1.00 0.00 C ATOM 513 OD1 ASP A 32 1.129 -9.038 1.271 1.00 0.00 O ATOM 514 OD2 ASP A 32 -0.758 -9.843 0.501 1.00 0.00 O ATOM 0 H ASP A 32 -1.012 -5.200 -1.176 1.00 0.00 H new ATOM 0 HA ASP A 32 1.265 -7.077 -0.803 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.243 -6.832 1.265 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.539 -7.485 0.282 1.00 0.00 H new ATOM 519 N GLY A 33 -0.595 -6.666 -3.112 1.00 0.00 N ATOM 520 CA GLY A 33 -1.279 -7.094 -4.312 1.00 0.00 C ATOM 521 C GLY A 33 -2.752 -7.295 -4.050 1.00 0.00 C ATOM 522 O GLY A 33 -3.477 -6.332 -3.786 1.00 0.00 O ATOM 0 H GLY A 33 -0.304 -5.688 -3.112 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.143 -6.350 -5.097 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.840 -8.024 -4.674 1.00 0.00 H new ATOM 591 N HIS A 40 2.173 -9.386 -5.037 1.00 0.00 N ATOM 592 CA HIS A 40 3.529 -9.298 -4.521 1.00 0.00 C ATOM 593 C HIS A 40 3.503 -9.317 -2.996 1.00 0.00 C ATOM 594 O HIS A 40 2.450 -9.115 -2.400 1.00 0.00 O ATOM 595 CB HIS A 40 4.215 -8.022 -5.032 1.00 0.00 C ATOM 596 CG HIS A 40 3.525 -6.754 -4.630 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.729 -6.116 -3.429 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.622 -6.000 -5.304 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.968 -5.021 -3.410 1.00 0.00 C ATOM 600 NE2 HIS A 40 2.276 -4.902 -4.525 1.00 0.00 N ATOM 0 HA HIS A 40 4.100 -10.157 -4.875 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.239 -7.999 -4.660 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.271 -8.063 -6.120 1.00 0.00 H new ATOM 0 HD1 HIS A 40 4.353 -6.426 -2.684 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.234 -6.218 -6.288 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.925 -4.322 -2.587 1.00 0.00 H new ATOM 608 N PRO A 41 4.651 -9.581 -2.347 1.00 0.00 N ATOM 609 CA PRO A 41 4.761 -9.528 -0.886 1.00 0.00 C ATOM 610 C PRO A 41 4.441 -8.136 -0.344 1.00 0.00 C ATOM 611 O PRO A 41 4.569 -7.141 -1.060 1.00 0.00 O ATOM 612 CB PRO A 41 6.229 -9.883 -0.613 1.00 0.00 C ATOM 613 CG PRO A 41 6.696 -10.577 -1.845 1.00 0.00 C ATOM 614 CD PRO A 41 5.920 -9.970 -2.978 1.00 0.00 C ATOM 0 HA PRO A 41 4.057 -10.203 -0.400 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.821 -8.989 -0.416 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.323 -10.527 0.262 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.768 -10.440 -1.988 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.518 -11.650 -1.780 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.437 -9.111 -3.405 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.765 -10.683 -3.787 1.00 0.00 H new ATOM 622 N ARG A 42 4.035 -8.076 0.918 1.00 0.00 N ATOM 623 CA ARG A 42 3.654 -6.818 1.557 1.00 0.00 C ATOM 624 C ARG A 42 4.784 -5.787 1.506 1.00 0.00 C ATOM 625 O ARG A 42 5.844 -5.971 2.113 1.00 0.00 O ATOM 626 CB ARG A 42 3.251 -7.066 3.012 1.00 0.00 C ATOM 627 CG ARG A 42 2.980 -5.791 3.798 1.00 0.00 C ATOM 628 CD ARG A 42 3.805 -5.748 5.073 1.00 0.00 C ATOM 629 NE ARG A 42 5.233 -5.933 4.805 1.00 0.00 N ATOM 630 CZ ARG A 42 6.143 -6.204 5.738 1.00 0.00 C ATOM 631 NH1 ARG A 42 5.804 -6.243 7.020 1.00 0.00 N ATOM 632 NH2 ARG A 42 7.404 -6.417 5.382 1.00 0.00 N ATOM 0 H ARG A 42 3.960 -8.891 1.526 1.00 0.00 H new ATOM 0 HA ARG A 42 2.806 -6.415 1.003 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.358 -7.691 3.031 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.043 -7.627 3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.213 -4.923 3.181 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.920 -5.731 4.045 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.650 -4.792 5.574 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.460 -6.525 5.755 1.00 0.00 H new ATOM 0 HE ARG A 42 5.551 -5.849 3.840 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.839 -6.064 7.298 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.508 -6.452 7.728 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.671 -6.373 4.399 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.106 -6.625 6.092 1.00 0.00 H new ATOM 646 N VAL A 43 4.536 -4.703 0.789 1.00 0.00 N ATOM 647 CA VAL A 43 5.478 -3.595 0.705 1.00 0.00 C ATOM 648 C VAL A 43 4.813 -2.325 1.213 1.00 0.00 C ATOM 649 O VAL A 43 3.588 -2.207 1.190 1.00 0.00 O ATOM 650 CB VAL A 43 5.963 -3.345 -0.742 1.00 0.00 C ATOM 651 CG1 VAL A 43 7.148 -2.397 -0.769 1.00 0.00 C ATOM 652 CG2 VAL A 43 6.311 -4.646 -1.446 1.00 0.00 C ATOM 0 H VAL A 43 3.681 -4.565 0.251 1.00 0.00 H new ATOM 0 HA VAL A 43 6.342 -3.860 1.315 1.00 0.00 H new ATOM 0 HB VAL A 43 5.138 -2.879 -1.281 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.466 -2.241 -1.800 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.860 -1.442 -0.330 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.970 -2.826 -0.197 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.648 -4.432 -2.460 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.105 -5.154 -0.899 1.00 0.00 H new ATOM 0 HG23 VAL A 43 5.430 -5.286 -1.484 1.00 0.00 H new ATOM 662 N TRP A 44 5.619 -1.390 1.672 1.00 0.00 N ATOM 663 CA TRP A 44 5.136 -0.106 2.122 1.00 0.00 C ATOM 664 C TRP A 44 5.568 0.971 1.138 1.00 0.00 C ATOM 665 O TRP A 44 6.730 1.378 1.119 1.00 0.00 O ATOM 666 CB TRP A 44 5.674 0.193 3.516 1.00 0.00 C ATOM 667 CG TRP A 44 4.933 -0.523 4.603 1.00 0.00 C ATOM 668 CD1 TRP A 44 5.202 -1.762 5.111 1.00 0.00 C ATOM 669 CD2 TRP A 44 3.790 -0.036 5.311 1.00 0.00 C ATOM 670 NE1 TRP A 44 4.293 -2.073 6.099 1.00 0.00 N ATOM 671 CE2 TRP A 44 3.414 -1.027 6.237 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.049 1.145 5.244 1.00 0.00 C ATOM 673 CZ2 TRP A 44 2.328 -0.867 7.096 1.00 0.00 C ATOM 674 CZ3 TRP A 44 1.971 1.304 6.096 1.00 0.00 C ATOM 675 CH2 TRP A 44 1.619 0.302 7.010 1.00 0.00 C ATOM 0 H TRP A 44 6.630 -1.502 1.743 1.00 0.00 H new ATOM 0 HA TRP A 44 4.047 -0.123 2.171 1.00 0.00 H new ATOM 0 HB2 TRP A 44 6.727 -0.086 3.559 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.621 1.267 3.696 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.008 -2.403 4.786 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.276 -2.938 6.639 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.313 1.920 4.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.056 -1.636 7.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.392 2.215 6.056 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.771 0.455 7.661 1.00 0.00 H new ATOM 686 N LEU A 45 4.633 1.415 0.313 1.00 0.00 N ATOM 687 CA LEU A 45 4.936 2.350 -0.754 1.00 0.00 C ATOM 688 C LEU A 45 4.737 3.784 -0.287 1.00 0.00 C ATOM 689 O LEU A 45 4.228 4.028 0.806 1.00 0.00 O ATOM 690 CB LEU A 45 4.048 2.066 -1.966 1.00 0.00 C ATOM 691 CG LEU A 45 4.210 0.677 -2.588 1.00 0.00 C ATOM 692 CD1 LEU A 45 3.211 0.483 -3.717 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.627 0.483 -3.101 1.00 0.00 C ATOM 0 H LEU A 45 3.652 1.139 0.364 1.00 0.00 H new ATOM 0 HA LEU A 45 5.981 2.222 -1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.007 2.194 -1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.256 2.814 -2.731 1.00 0.00 H new ATOM 0 HG LEU A 45 4.016 -0.069 -1.817 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.339 -0.509 -4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.198 0.581 -3.327 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.379 1.238 -4.485 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.722 -0.510 -3.540 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.846 1.236 -3.858 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.330 0.584 -2.274 1.00 0.00 H new ATOM 705 N SER A 46 5.139 4.726 -1.124 1.00 0.00 N ATOM 706 CA SER A 46 4.980 6.136 -0.822 1.00 0.00 C ATOM 707 C SER A 46 4.465 6.870 -2.054 1.00 0.00 C ATOM 708 O SER A 46 5.181 7.008 -3.046 1.00 0.00 O ATOM 709 CB SER A 46 6.313 6.735 -0.361 1.00 0.00 C ATOM 710 OG SER A 46 6.846 6.017 0.747 1.00 0.00 O ATOM 0 H SER A 46 5.581 4.536 -2.024 1.00 0.00 H new ATOM 0 HA SER A 46 4.256 6.248 -0.015 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.026 6.718 -1.185 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.169 7.780 -0.085 1.00 0.00 H new ATOM 0 HG SER A 46 7.697 6.420 1.019 1.00 0.00 H new ATOM 716 N ILE A 47 3.213 7.301 -1.995 1.00 0.00 N ATOM 717 CA ILE A 47 2.593 8.011 -3.103 1.00 0.00 C ATOM 718 C ILE A 47 3.160 9.422 -3.224 1.00 0.00 C ATOM 719 O ILE A 47 3.199 10.170 -2.244 1.00 0.00 O ATOM 720 CB ILE A 47 1.057 8.087 -2.934 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.468 6.679 -2.804 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.423 8.821 -4.108 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.029 6.662 -2.569 1.00 0.00 C ATOM 0 H ILE A 47 2.605 7.170 -1.187 1.00 0.00 H new ATOM 0 HA ILE A 47 2.817 7.453 -4.012 1.00 0.00 H new ATOM 0 HB ILE A 47 0.837 8.644 -2.023 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.690 6.117 -3.711 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.962 6.163 -1.980 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.657 8.864 -3.970 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.822 9.834 -4.162 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.650 8.292 -5.033 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.373 5.631 -2.488 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.259 7.195 -1.646 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.534 7.148 -3.404 1.00 0.00 H new ATOM 735 N PRO A 48 3.631 9.796 -4.426 1.00 0.00 N ATOM 736 CA PRO A 48 4.149 11.139 -4.685 1.00 0.00 C ATOM 737 C PRO A 48 3.103 12.214 -4.400 1.00 0.00 C ATOM 738 O PRO A 48 1.952 12.121 -4.838 1.00 0.00 O ATOM 739 CB PRO A 48 4.516 11.111 -6.173 1.00 0.00 C ATOM 740 CG PRO A 48 4.684 9.667 -6.499 1.00 0.00 C ATOM 741 CD PRO A 48 3.714 8.937 -5.618 1.00 0.00 C ATOM 0 HA PRO A 48 4.995 11.385 -4.043 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.734 11.565 -6.781 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.433 11.669 -6.364 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.477 9.477 -7.552 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.707 9.340 -6.311 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.743 8.820 -6.099 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.069 7.937 -5.370 1.00 0.00 H new ATOM 749 N HIS A 49 3.510 13.237 -3.671 1.00 0.00 N ATOM 750 CA HIS A 49 2.585 14.277 -3.237 1.00 0.00 C ATOM 751 C HIS A 49 2.323 15.258 -4.368 1.00 0.00 C ATOM 752 O HIS A 49 1.342 16.003 -4.347 1.00 0.00 O ATOM 753 CB HIS A 49 3.137 15.027 -2.021 1.00 0.00 C ATOM 754 CG HIS A 49 3.343 14.173 -0.808 1.00 0.00 C ATOM 755 ND1 HIS A 49 2.656 14.355 0.373 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.196 13.147 -0.587 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.081 13.480 1.263 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.016 12.731 0.707 1.00 0.00 N ATOM 0 H HIS A 49 4.474 13.373 -3.365 1.00 0.00 H new ATOM 0 HA HIS A 49 1.648 13.797 -2.955 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.088 15.486 -2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.453 15.837 -1.768 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.892 12.731 -1.300 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.724 13.391 2.278 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.520 11.971 1.164 1.00 0.00 H new ATOM 767 N GLU A 50 3.206 15.249 -5.354 1.00 0.00 N ATOM 768 CA GLU A 50 3.094 16.146 -6.495 1.00 0.00 C ATOM 769 C GLU A 50 2.337 15.487 -7.649 1.00 0.00 C ATOM 770 O GLU A 50 2.253 16.043 -8.748 1.00 0.00 O ATOM 771 CB GLU A 50 4.482 16.613 -6.960 1.00 0.00 C ATOM 772 CG GLU A 50 5.499 15.496 -7.165 1.00 0.00 C ATOM 773 CD GLU A 50 6.160 15.049 -5.873 1.00 0.00 C ATOM 774 OE1 GLU A 50 7.185 15.648 -5.488 1.00 0.00 O ATOM 775 OE2 GLU A 50 5.660 14.098 -5.240 1.00 0.00 O ATOM 0 H GLU A 50 4.013 14.626 -5.387 1.00 0.00 H new ATOM 0 HA GLU A 50 2.524 17.018 -6.174 1.00 0.00 H new ATOM 0 HB2 GLU A 50 4.371 17.160 -7.896 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.878 17.315 -6.226 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.004 14.642 -7.627 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.267 15.835 -7.861 1.00 0.00 H new ATOM 782 N THR A 51 1.792 14.303 -7.408 1.00 0.00 N ATOM 783 CA THR A 51 0.983 13.632 -8.416 1.00 0.00 C ATOM 784 C THR A 51 -0.446 13.413 -7.920 1.00 0.00 C ATOM 785 O THR A 51 -1.407 13.861 -8.549 1.00 0.00 O ATOM 786 CB THR A 51 1.596 12.282 -8.843 1.00 0.00 C ATOM 787 OG1 THR A 51 1.762 11.430 -7.707 1.00 0.00 O ATOM 788 CG2 THR A 51 2.937 12.484 -9.533 1.00 0.00 C ATOM 0 H THR A 51 1.894 13.791 -6.532 1.00 0.00 H new ATOM 0 HA THR A 51 0.962 14.288 -9.286 1.00 0.00 H new ATOM 0 HB THR A 51 0.911 11.812 -9.548 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.394 10.544 -7.906 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.346 11.516 -9.823 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.800 13.101 -10.421 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.627 12.979 -8.850 1.00 0.00 H new ATOM 796 N GLY A 52 -0.579 12.737 -6.785 1.00 0.00 N ATOM 797 CA GLY A 52 -1.892 12.449 -6.237 1.00 0.00 C ATOM 798 C GLY A 52 -2.325 11.025 -6.527 1.00 0.00 C ATOM 799 O GLY A 52 -3.417 10.602 -6.147 1.00 0.00 O ATOM 0 H GLY A 52 0.201 12.382 -6.232 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.880 12.613 -5.159 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.621 13.143 -6.656 1.00 0.00 H new ATOM 803 N PHE A 53 -1.458 10.288 -7.209 1.00 0.00 N ATOM 804 CA PHE A 53 -1.710 8.892 -7.543 1.00 0.00 C ATOM 805 C PHE A 53 -0.418 8.247 -8.023 1.00 0.00 C ATOM 806 O PHE A 53 0.539 8.952 -8.362 1.00 0.00 O ATOM 807 CB PHE A 53 -2.802 8.762 -8.621 1.00 0.00 C ATOM 808 CG PHE A 53 -2.432 9.335 -9.961 1.00 0.00 C ATOM 809 CD1 PHE A 53 -2.576 10.688 -10.218 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.943 8.514 -10.964 1.00 0.00 C ATOM 811 CE1 PHE A 53 -2.242 11.213 -11.450 1.00 0.00 C ATOM 812 CE2 PHE A 53 -1.605 9.033 -12.195 1.00 0.00 C ATOM 813 CZ PHE A 53 -1.755 10.383 -12.440 1.00 0.00 C ATOM 0 H PHE A 53 -0.562 10.640 -7.546 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.066 8.381 -6.649 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.046 7.707 -8.747 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.705 9.258 -8.266 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.954 11.340 -9.445 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.825 7.456 -10.779 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.361 12.270 -11.639 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.223 8.383 -12.968 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.492 10.790 -13.405 1.00 0.00 H new ATOM 823 N VAL A 54 -0.385 6.922 -8.046 1.00 0.00 N ATOM 824 CA VAL A 54 0.796 6.201 -8.500 1.00 0.00 C ATOM 825 C VAL A 54 0.469 4.730 -8.746 1.00 0.00 C ATOM 826 O VAL A 54 -0.388 4.151 -8.068 1.00 0.00 O ATOM 827 CB VAL A 54 1.958 6.324 -7.478 1.00 0.00 C ATOM 828 CG1 VAL A 54 1.620 5.617 -6.172 1.00 0.00 C ATOM 829 CG2 VAL A 54 3.263 5.796 -8.054 1.00 0.00 C ATOM 0 H VAL A 54 -1.160 6.326 -7.756 1.00 0.00 H new ATOM 0 HA VAL A 54 1.117 6.652 -9.439 1.00 0.00 H new ATOM 0 HB VAL A 54 2.092 7.384 -7.264 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.453 5.720 -5.476 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.726 6.064 -5.737 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.439 4.560 -6.367 1.00 0.00 H new ATOM 0 HG21 VAL A 54 4.055 5.897 -7.312 1.00 0.00 H new ATOM 0 HG22 VAL A 54 3.145 4.745 -8.318 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.525 6.367 -8.945 1.00 0.00 H new ATOM 839 N GLU A 55 1.114 4.146 -9.746 1.00 0.00 N ATOM 840 CA GLU A 55 1.003 2.718 -9.987 1.00 0.00 C ATOM 841 C GLU A 55 1.880 1.973 -8.994 1.00 0.00 C ATOM 842 O GLU A 55 2.810 2.548 -8.431 1.00 0.00 O ATOM 843 CB GLU A 55 1.435 2.349 -11.412 1.00 0.00 C ATOM 844 CG GLU A 55 0.616 3.001 -12.515 1.00 0.00 C ATOM 845 CD GLU A 55 0.992 4.448 -12.762 1.00 0.00 C ATOM 846 OE1 GLU A 55 1.968 4.698 -13.496 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.303 5.345 -12.234 1.00 0.00 O ATOM 0 H GLU A 55 1.719 4.640 -10.402 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.043 2.436 -9.864 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.481 2.626 -11.543 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.376 1.267 -11.526 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.746 2.436 -13.438 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.441 2.946 -12.254 1.00 0.00 H new ATOM 854 N CYS A 56 1.588 0.705 -8.770 1.00 0.00 N ATOM 855 CA CYS A 56 2.429 -0.104 -7.911 1.00 0.00 C ATOM 856 C CYS A 56 3.728 -0.442 -8.634 1.00 0.00 C ATOM 857 O CYS A 56 3.721 -0.751 -9.825 1.00 0.00 O ATOM 858 CB CYS A 56 1.704 -1.383 -7.483 1.00 0.00 C ATOM 859 SG CYS A 56 2.694 -2.475 -6.435 1.00 0.00 S ATOM 0 H CYS A 56 0.784 0.218 -9.166 1.00 0.00 H new ATOM 0 HA CYS A 56 2.660 0.466 -7.011 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.794 -1.111 -6.949 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.399 -1.931 -8.374 1.00 0.00 H new ATOM 0 HG CYS A 56 1.912 -3.312 -5.820 1.00 0.00 H new ATOM 865 N GLY A 57 4.841 -0.370 -7.919 1.00 0.00 N ATOM 866 CA GLY A 57 6.122 -0.670 -8.522 1.00 0.00 C ATOM 867 C GLY A 57 6.303 -2.155 -8.767 1.00 0.00 C ATOM 868 O GLY A 57 7.224 -2.569 -9.465 1.00 0.00 O ATOM 0 H GLY A 57 4.880 -0.110 -6.934 1.00 0.00 H new ATOM 0 HA2 GLY A 57 6.212 -0.134 -9.467 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.921 -0.310 -7.873 1.00 0.00 H new ATOM 872 N TYR A 58 5.421 -2.958 -8.185 1.00 0.00 N ATOM 873 CA TYR A 58 5.503 -4.397 -8.305 1.00 0.00 C ATOM 874 C TYR A 58 4.365 -4.962 -9.156 1.00 0.00 C ATOM 875 O TYR A 58 4.499 -6.040 -9.735 1.00 0.00 O ATOM 876 CB TYR A 58 5.465 -5.025 -6.920 1.00 0.00 C ATOM 877 CG TYR A 58 6.755 -4.889 -6.137 1.00 0.00 C ATOM 878 CD1 TYR A 58 7.090 -3.693 -5.511 1.00 0.00 C ATOM 879 CD2 TYR A 58 7.631 -5.960 -6.025 1.00 0.00 C ATOM 880 CE1 TYR A 58 8.268 -3.568 -4.798 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.810 -5.844 -5.313 1.00 0.00 C ATOM 882 CZ TYR A 58 9.123 -4.648 -4.702 1.00 0.00 C ATOM 883 OH TYR A 58 10.296 -4.529 -3.994 1.00 0.00 O ATOM 0 H TYR A 58 4.637 -2.628 -7.622 1.00 0.00 H new ATOM 0 HA TYR A 58 6.442 -4.639 -8.802 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.657 -4.568 -6.349 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.225 -6.083 -7.020 1.00 0.00 H new ATOM 0 HD1 TYR A 58 6.420 -2.849 -5.583 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.388 -6.898 -6.501 1.00 0.00 H new ATOM 0 HE1 TYR A 58 8.518 -2.632 -4.320 1.00 0.00 H new ATOM 0 HE2 TYR A 58 9.483 -6.686 -5.236 1.00 0.00 H new ATOM 0 HH TYR A 58 10.783 -5.379 -4.023 1.00 0.00 H new ATOM 893 N CYS A 59 3.250 -4.243 -9.228 1.00 0.00 N ATOM 894 CA CYS A 59 2.083 -4.728 -9.958 1.00 0.00 C ATOM 895 C CYS A 59 1.407 -3.622 -10.762 1.00 0.00 C ATOM 896 O CYS A 59 1.625 -2.436 -10.526 1.00 0.00 O ATOM 897 CB CYS A 59 1.078 -5.372 -9.003 1.00 0.00 C ATOM 898 SG CYS A 59 1.638 -6.944 -8.308 1.00 0.00 S ATOM 0 H CYS A 59 3.129 -3.328 -8.793 1.00 0.00 H new ATOM 0 HA CYS A 59 2.438 -5.479 -10.664 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.869 -4.679 -8.188 1.00 0.00 H new ATOM 0 HB3 CYS A 59 0.139 -5.533 -9.533 1.00 0.00 H new ATOM 0 HG CYS A 59 2.876 -7.151 -8.646 1.00 0.00 H new ATOM 904 N ASP A 60 0.581 -4.050 -11.709 1.00 0.00 N ATOM 905 CA ASP A 60 -0.095 -3.172 -12.662 1.00 0.00 C ATOM 906 C ASP A 60 -1.066 -2.182 -12.004 1.00 0.00 C ATOM 907 O ASP A 60 -1.240 -1.063 -12.488 1.00 0.00 O ATOM 908 CB ASP A 60 -0.834 -4.050 -13.680 1.00 0.00 C ATOM 909 CG ASP A 60 -1.955 -3.339 -14.411 1.00 0.00 C ATOM 910 OD1 ASP A 60 -1.666 -2.557 -15.340 1.00 0.00 O ATOM 911 OD2 ASP A 60 -3.133 -3.602 -14.077 1.00 0.00 O ATOM 0 H ASP A 60 0.357 -5.036 -11.840 1.00 0.00 H new ATOM 0 HA ASP A 60 0.663 -2.558 -13.147 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -0.117 -4.422 -14.411 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.244 -4.919 -13.165 1.00 0.00 H new ATOM 916 N ARG A 61 -1.680 -2.588 -10.897 1.00 0.00 N ATOM 917 CA ARG A 61 -2.741 -1.799 -10.277 1.00 0.00 C ATOM 918 C ARG A 61 -2.227 -0.462 -9.737 1.00 0.00 C ATOM 919 O ARG A 61 -1.072 -0.337 -9.324 1.00 0.00 O ATOM 920 CB ARG A 61 -3.418 -2.606 -9.168 1.00 0.00 C ATOM 921 CG ARG A 61 -4.001 -3.913 -9.664 1.00 0.00 C ATOM 922 CD ARG A 61 -4.926 -4.554 -8.641 1.00 0.00 C ATOM 923 NE ARG A 61 -5.386 -5.872 -9.079 1.00 0.00 N ATOM 924 CZ ARG A 61 -6.415 -6.074 -9.910 1.00 0.00 C ATOM 925 NH1 ARG A 61 -7.112 -5.046 -10.387 1.00 0.00 N ATOM 926 NH2 ARG A 61 -6.749 -7.311 -10.263 1.00 0.00 N ATOM 0 H ARG A 61 -1.462 -3.458 -10.411 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.474 -1.569 -11.050 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.693 -2.813 -8.381 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.211 -2.006 -8.721 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.551 -3.736 -10.588 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.191 -4.603 -9.902 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.405 -4.648 -7.688 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.786 -3.906 -8.471 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.890 -6.691 -8.728 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.864 -4.094 -10.120 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.895 -5.210 -11.020 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.221 -8.105 -9.900 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.533 -7.466 -10.896 1.00 0.00 H new ATOM 940 N ARG A 62 -3.113 0.528 -9.738 1.00 0.00 N ATOM 941 CA ARG A 62 -2.767 1.894 -9.356 1.00 0.00 C ATOM 942 C ARG A 62 -3.600 2.353 -8.161 1.00 0.00 C ATOM 943 O ARG A 62 -4.766 1.979 -8.028 1.00 0.00 O ATOM 944 CB ARG A 62 -3.001 2.828 -10.550 1.00 0.00 C ATOM 945 CG ARG A 62 -2.856 4.313 -10.233 1.00 0.00 C ATOM 946 CD ARG A 62 -3.208 5.175 -11.437 1.00 0.00 C ATOM 947 NE ARG A 62 -2.274 4.970 -12.543 1.00 0.00 N ATOM 948 CZ ARG A 62 -2.614 4.488 -13.738 1.00 0.00 C ATOM 949 NH1 ARG A 62 -3.869 4.125 -13.975 1.00 0.00 N ATOM 950 NH2 ARG A 62 -1.693 4.361 -14.687 1.00 0.00 N ATOM 0 H ARG A 62 -4.090 0.407 -10.003 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.717 1.923 -9.067 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -2.297 2.568 -11.341 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.002 2.650 -10.943 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.504 4.573 -9.396 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.833 4.522 -9.921 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.220 4.942 -11.768 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.202 6.225 -11.146 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.295 5.212 -12.389 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.573 4.215 -13.242 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.129 3.756 -14.890 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -0.728 4.632 -14.500 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -1.951 3.992 -15.602 1.00 0.00 H new ATOM 964 N TYR A 63 -3.001 3.166 -7.305 1.00 0.00 N ATOM 965 CA TYR A 63 -3.695 3.704 -6.145 1.00 0.00 C ATOM 966 C TYR A 63 -3.899 5.201 -6.302 1.00 0.00 C ATOM 967 O TYR A 63 -3.079 5.883 -6.923 1.00 0.00 O ATOM 968 CB TYR A 63 -2.928 3.389 -4.860 1.00 0.00 C ATOM 969 CG TYR A 63 -2.894 1.913 -4.545 1.00 0.00 C ATOM 970 CD1 TYR A 63 -3.940 1.311 -3.861 1.00 0.00 C ATOM 971 CD2 TYR A 63 -1.825 1.122 -4.942 1.00 0.00 C ATOM 972 CE1 TYR A 63 -3.924 -0.041 -3.581 1.00 0.00 C ATOM 973 CE2 TYR A 63 -1.802 -0.232 -4.669 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.853 -0.807 -3.984 1.00 0.00 C ATOM 975 OH TYR A 63 -2.838 -2.157 -3.717 1.00 0.00 O ATOM 0 H TYR A 63 -2.031 3.469 -7.392 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.674 3.229 -6.075 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.907 3.760 -4.952 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.387 3.923 -4.028 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -4.781 1.910 -3.542 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.999 1.572 -5.472 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.747 -0.495 -3.049 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -0.967 -0.837 -4.990 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.957 -2.413 -3.373 1.00 0.00 H new ATOM 985 N ILE A 64 -4.999 5.702 -5.752 1.00 0.00 N ATOM 986 CA ILE A 64 -5.390 7.094 -5.932 1.00 0.00 C ATOM 987 C ILE A 64 -5.611 7.779 -4.586 1.00 0.00 C ATOM 988 O ILE A 64 -6.196 7.202 -3.673 1.00 0.00 O ATOM 989 CB ILE A 64 -6.682 7.194 -6.778 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.433 6.654 -8.191 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.190 8.627 -6.833 1.00 0.00 C ATOM 992 CD1 ILE A 64 -7.649 6.699 -9.092 1.00 0.00 C ATOM 0 H ILE A 64 -5.640 5.159 -5.173 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.578 7.599 -6.456 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.451 6.586 -6.302 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -5.631 7.230 -8.652 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -6.085 5.623 -8.119 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.099 8.668 -7.434 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.407 8.975 -5.823 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.429 9.266 -7.282 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -7.390 6.300 -10.073 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -8.448 6.099 -8.655 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -7.986 7.730 -9.197 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.127 9.007 -4.466 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.313 9.789 -3.252 1.00 0.00 C ATOM 1006 C HIS A 65 -6.677 10.492 -3.271 1.00 0.00 C ATOM 1007 O HIS A 65 -7.172 10.877 -4.332 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.172 10.807 -3.111 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.280 11.701 -1.913 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -4.633 13.019 -2.046 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -4.062 11.431 -0.601 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.624 13.523 -0.826 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.282 12.600 0.084 1.00 0.00 N ATOM 0 H HIS A 65 -4.601 9.485 -5.197 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.292 9.122 -2.390 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.226 10.268 -3.062 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.141 11.425 -4.008 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.772 10.481 -0.178 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.862 14.550 -0.591 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.201 12.739 1.091 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.272 10.642 -2.086 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.587 11.265 -1.913 1.00 0.00 C ATOM 1023 C GLU A 66 -8.754 12.559 -2.718 1.00 0.00 C ATOM 1024 O GLU A 66 -9.811 12.802 -3.299 1.00 0.00 O ATOM 1025 CB GLU A 66 -8.813 11.564 -0.430 1.00 0.00 C ATOM 1026 CG GLU A 66 -7.735 12.450 0.173 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.097 12.987 1.540 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -8.719 14.064 1.616 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -7.739 12.348 2.553 1.00 0.00 O ATOM 0 H GLU A 66 -6.851 10.332 -1.210 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.325 10.557 -2.289 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -9.782 12.047 -0.307 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -8.853 10.625 0.122 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -6.807 11.882 0.247 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.544 13.286 -0.499 1.00 0.00 H new ATOM 1036 N SER A 67 -7.709 13.379 -2.772 1.00 0.00 N ATOM 1037 CA SER A 67 -7.815 14.702 -3.370 1.00 0.00 C ATOM 1038 C SER A 67 -7.844 14.652 -4.900 1.00 0.00 C ATOM 1039 O SER A 67 -8.013 15.680 -5.558 1.00 0.00 O ATOM 1040 CB SER A 67 -6.667 15.583 -2.879 1.00 0.00 C ATOM 1041 OG SER A 67 -6.689 15.690 -1.465 1.00 0.00 O ATOM 0 H SER A 67 -6.783 13.150 -2.410 1.00 0.00 H new ATOM 0 HA SER A 67 -8.765 15.133 -3.055 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.715 15.162 -3.202 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.746 16.574 -3.325 1.00 0.00 H new ATOM 0 HG SER A 67 -5.946 16.256 -1.168 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.688 13.463 -5.468 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.805 13.301 -6.909 1.00 0.00 C ATOM 1049 C PHE A 68 -9.227 12.912 -7.280 1.00 0.00 C ATOM 1050 O PHE A 68 -9.719 13.261 -8.355 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.817 12.247 -7.421 1.00 0.00 C ATOM 1052 CG PHE A 68 -6.907 12.004 -8.905 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -6.521 12.982 -9.805 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -7.381 10.798 -9.395 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -6.607 12.763 -11.168 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -7.469 10.572 -10.756 1.00 0.00 C ATOM 1057 CZ PHE A 68 -7.083 11.556 -11.643 1.00 0.00 C ATOM 0 H PHE A 68 -7.482 12.604 -4.957 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.564 14.254 -7.381 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.803 12.562 -7.174 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.996 11.308 -6.896 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -6.148 13.927 -9.439 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -7.686 10.025 -8.705 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -6.303 13.534 -11.860 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -7.839 9.627 -11.124 1.00 0.00 H new ATOM 0 HZ PHE A 68 -7.153 11.383 -12.707 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.897 12.233 -6.362 1.00 0.00 N ATOM 1068 CA ALA A 69 -11.223 11.695 -6.624 1.00 0.00 C ATOM 1069 C ALA A 69 -11.955 11.413 -5.322 1.00 0.00 C ATOM 1070 O ALA A 69 -11.882 10.311 -4.778 1.00 0.00 O ATOM 1071 CB ALA A 69 -11.130 10.430 -7.473 1.00 0.00 C ATOM 0 H ALA A 69 -9.543 12.041 -5.425 1.00 0.00 H new ATOM 0 HA ALA A 69 -11.791 12.441 -7.180 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -12.132 10.042 -7.659 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -10.650 10.664 -8.423 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.542 9.679 -6.944 1.00 0.00 H new