USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 383 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 74 THR OG1 : rot 180:sc= -0.0818 USER MOD Set 1.2: A 75 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 32 THR OG1 : rot 30:sc= -0.515 USER MOD Set 2.2: A 34 LYS NZ :NH3+ -111:sc= 1.95 (180deg=0.0306) USER MOD Set 3.1: A 26 ASN : amide:sc= -0.983 K(o=-0.61,f=-4.1!) USER MOD Set 3.2: A 84 ASN : amide:sc= 0.369 K(o=-0.61,f=-9.1!) USER MOD Single : A 23 THR OG1 : rot 37:sc= 0.249 USER MOD Single : A 42 ASN : amide:sc= -0.377 K(o=-0.38,f=-6.7!) USER MOD Single : A 59 THR OG1 : rot 52:sc= -0.256 USER MOD Single : A 66 THR OG1 : rot -39:sc= 1.25 USER MOD Single : A 67 ASN : amide:sc= -1.81! C(o=-1.8!,f=-12!) USER MOD Single : A 70 ASN : amide:sc= -1.7! K(o=-1.7!,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 366 N THR A 23 -2.008 -1.095 -12.757 1.00 54.52 N ATOM 367 CA THR A 23 -1.671 -1.541 -11.395 1.00 12.41 C ATOM 368 C THR A 23 -1.489 -0.360 -10.425 1.00 72.12 C ATOM 369 O THR A 23 -0.531 0.405 -10.541 1.00 2.41 O ATOM 370 CB THR A 23 -0.360 -2.370 -11.391 1.00 43.05 C ATOM 371 OG1 THR A 23 -0.371 -3.326 -12.460 1.00 75.42 O ATOM 372 CG2 THR A 23 -0.174 -3.102 -10.064 1.00 11.43 C ATOM 0 HA THR A 23 -2.509 -2.153 -11.061 1.00 12.41 H new ATOM 0 HB THR A 23 0.469 -1.676 -11.528 1.00 43.05 H new ATOM 0 HG1 THR A 23 -0.802 -2.932 -13.247 1.00 75.42 H new ATOM 0 HG21 THR A 23 0.753 -3.674 -10.091 1.00 11.43 H new ATOM 0 HG22 THR A 23 -0.129 -2.377 -9.252 1.00 11.43 H new ATOM 0 HG23 THR A 23 -1.013 -3.778 -9.901 1.00 11.43 H new ATOM 380 N ARG A 24 -2.391 -0.239 -9.448 1.00 25.43 N ATOM 381 CA ARG A 24 -2.323 0.833 -8.443 1.00 11.22 C ATOM 382 C ARG A 24 -2.945 0.405 -7.105 1.00 20.22 C ATOM 383 O ARG A 24 -3.713 -0.555 -7.040 1.00 50.24 O ATOM 384 CB ARG A 24 -3.022 2.104 -8.954 1.00 3.34 C ATOM 385 CG ARG A 24 -2.188 2.917 -9.939 1.00 52.11 C ATOM 386 CD ARG A 24 -2.945 4.130 -10.467 1.00 64.25 C ATOM 387 NE ARG A 24 -2.081 5.004 -11.255 1.00 34.21 N ATOM 388 CZ ARG A 24 -2.375 5.464 -12.441 1.00 32.53 C ATOM 389 NH1 ARG A 24 -3.457 5.094 -13.054 1.00 52.31 N ATOM 390 NH2 ARG A 24 -1.565 6.277 -13.033 1.00 72.21 N ATOM 0 H ARG A 24 -3.182 -0.872 -9.329 1.00 25.43 H new ATOM 0 HA ARG A 24 -1.267 1.044 -8.274 1.00 11.22 H new ATOM 0 HB2 ARG A 24 -3.960 1.823 -9.433 1.00 3.34 H new ATOM 0 HB3 ARG A 24 -3.276 2.734 -8.102 1.00 3.34 H new ATOM 0 HG2 ARG A 24 -1.271 3.247 -9.451 1.00 52.11 H new ATOM 0 HG3 ARG A 24 -1.894 2.282 -10.775 1.00 52.11 H new ATOM 0 HD2 ARG A 24 -3.783 3.798 -11.080 1.00 64.25 H new ATOM 0 HD3 ARG A 24 -3.364 4.690 -9.631 1.00 64.25 H new ATOM 0 HE ARG A 24 -1.184 5.274 -10.851 1.00 34.21 H new ATOM 0 HH11 ARG A 24 -4.094 4.433 -12.610 1.00 52.31 H new ATOM 0 HH12 ARG A 24 -3.670 5.464 -13.980 1.00 52.31 H new ATOM 0 HH21 ARG A 24 -0.698 6.558 -12.574 1.00 72.21 H new ATOM 0 HH22 ARG A 24 -1.792 6.638 -13.960 1.00 72.21 H new ATOM 404 N ILE A 25 -2.602 1.135 -6.044 1.00 70.31 N ATOM 405 CA ILE A 25 -3.136 0.870 -4.703 1.00 2.21 C ATOM 406 C ILE A 25 -3.242 2.168 -3.875 1.00 32.45 C ATOM 407 O ILE A 25 -2.407 3.069 -3.997 1.00 62.53 O ATOM 408 CB ILE A 25 -2.254 -0.164 -3.948 1.00 21.03 C ATOM 409 CG1 ILE A 25 -2.887 -0.541 -2.594 1.00 3.30 C ATOM 410 CG2 ILE A 25 -0.833 0.375 -3.757 1.00 54.41 C ATOM 411 CD1 ILE A 25 -2.157 -1.652 -1.867 1.00 73.20 C ATOM 0 H ILE A 25 -1.952 1.920 -6.086 1.00 70.31 H new ATOM 0 HA ILE A 25 -4.137 0.456 -4.829 1.00 2.21 H new ATOM 0 HB ILE A 25 -2.195 -1.068 -4.554 1.00 21.03 H new ATOM 0 HG12 ILE A 25 -2.912 0.343 -1.956 1.00 3.30 H new ATOM 0 HG13 ILE A 25 -3.921 -0.845 -2.759 1.00 3.30 H new ATOM 0 HG21 ILE A 25 -0.232 -0.364 -3.227 1.00 54.41 H new ATOM 0 HG22 ILE A 25 -0.386 0.575 -4.731 1.00 54.41 H new ATOM 0 HG23 ILE A 25 -0.869 1.298 -3.178 1.00 54.41 H new ATOM 0 HD11 ILE A 25 -2.661 -1.862 -0.923 1.00 73.20 H new ATOM 0 HD12 ILE A 25 -2.154 -2.550 -2.484 1.00 73.20 H new ATOM 0 HD13 ILE A 25 -1.130 -1.344 -1.670 1.00 73.20 H new ATOM 423 N ASN A 26 -4.286 2.259 -3.050 1.00 1.13 N ATOM 424 CA ASN A 26 -4.485 3.410 -2.158 1.00 2.33 C ATOM 425 C ASN A 26 -3.593 3.302 -0.914 1.00 3.43 C ATOM 426 O ASN A 26 -3.833 2.473 -0.036 1.00 41.42 O ATOM 427 CB ASN A 26 -5.958 3.505 -1.738 1.00 74.22 C ATOM 428 CG ASN A 26 -6.868 3.821 -2.907 1.00 14.14 C ATOM 429 OD1 ASN A 26 -6.487 4.528 -3.831 1.00 65.01 O ATOM 430 ND2 ASN A 26 -8.076 3.304 -2.877 1.00 3.11 N ATOM 0 H ASN A 26 -5.013 1.547 -2.979 1.00 1.13 H new ATOM 0 HA ASN A 26 -4.208 4.313 -2.702 1.00 2.33 H new ATOM 0 HB2 ASN A 26 -6.266 2.563 -1.285 1.00 74.22 H new ATOM 0 HB3 ASN A 26 -6.068 4.276 -0.976 1.00 74.22 H new ATOM 0 HD21 ASN A 26 -8.728 3.488 -3.639 1.00 3.11 H new ATOM 0 HD22 ASN A 26 -8.361 2.719 -2.092 1.00 3.11 H new ATOM 437 N VAL A 27 -2.567 4.144 -0.850 1.00 51.51 N ATOM 438 CA VAL A 27 -1.585 4.098 0.239 1.00 64.33 C ATOM 439 C VAL A 27 -1.939 5.080 1.373 1.00 1.34 C ATOM 440 O VAL A 27 -2.031 6.288 1.154 1.00 72.23 O ATOM 441 CB VAL A 27 -0.171 4.433 -0.295 1.00 63.42 C ATOM 442 CG1 VAL A 27 0.889 4.240 0.786 1.00 5.20 C ATOM 443 CG2 VAL A 27 0.144 3.593 -1.530 1.00 43.24 C ATOM 0 H VAL A 27 -2.389 4.872 -1.542 1.00 51.51 H new ATOM 0 HA VAL A 27 -1.601 3.085 0.641 1.00 64.33 H new ATOM 0 HB VAL A 27 -0.156 5.484 -0.582 1.00 63.42 H new ATOM 0 HG11 VAL A 27 1.871 4.483 0.380 1.00 5.20 H new ATOM 0 HG12 VAL A 27 0.672 4.896 1.629 1.00 5.20 H new ATOM 0 HG13 VAL A 27 0.882 3.203 1.122 1.00 5.20 H new ATOM 0 HG21 VAL A 27 1.141 3.840 -1.893 1.00 43.24 H new ATOM 0 HG22 VAL A 27 0.104 2.535 -1.270 1.00 43.24 H new ATOM 0 HG23 VAL A 27 -0.588 3.803 -2.309 1.00 43.24 H new ATOM 453 N VAL A 28 -2.135 4.558 2.582 1.00 40.33 N ATOM 454 CA VAL A 28 -2.421 5.398 3.752 1.00 53.33 C ATOM 455 C VAL A 28 -1.223 5.427 4.718 1.00 43.21 C ATOM 456 O VAL A 28 -0.814 4.396 5.249 1.00 45.45 O ATOM 457 CB VAL A 28 -3.680 4.900 4.512 1.00 24.05 C ATOM 458 CG1 VAL A 28 -3.992 5.806 5.705 1.00 74.20 C ATOM 459 CG2 VAL A 28 -4.877 4.810 3.564 1.00 41.03 C ATOM 0 H VAL A 28 -2.102 3.558 2.781 1.00 40.33 H new ATOM 0 HA VAL A 28 -2.608 6.406 3.382 1.00 53.33 H new ATOM 0 HB VAL A 28 -3.475 3.901 4.897 1.00 24.05 H new ATOM 0 HG11 VAL A 28 -4.878 5.436 6.221 1.00 74.20 H new ATOM 0 HG12 VAL A 28 -3.146 5.807 6.392 1.00 74.20 H new ATOM 0 HG13 VAL A 28 -4.175 6.821 5.353 1.00 74.20 H new ATOM 0 HG21 VAL A 28 -5.751 4.459 4.113 1.00 41.03 H new ATOM 0 HG22 VAL A 28 -5.083 5.794 3.144 1.00 41.03 H new ATOM 0 HG23 VAL A 28 -4.651 4.112 2.758 1.00 41.03 H new ATOM 469 N ASP A 29 -0.661 6.613 4.929 1.00 22.54 N ATOM 470 CA ASP A 29 0.496 6.785 5.814 1.00 35.22 C ATOM 471 C ASP A 29 0.084 6.670 7.299 1.00 22.13 C ATOM 472 O ASP A 29 -0.726 7.460 7.786 1.00 34.31 O ATOM 473 CB ASP A 29 1.132 8.156 5.548 1.00 40.52 C ATOM 474 CG ASP A 29 2.520 8.311 6.153 1.00 74.03 C ATOM 475 OD1 ASP A 29 2.708 7.969 7.335 1.00 61.52 O ATOM 476 OD2 ASP A 29 3.416 8.825 5.461 1.00 14.43 O ATOM 0 H ASP A 29 -0.988 7.478 4.498 1.00 22.54 H new ATOM 0 HA ASP A 29 1.218 5.995 5.607 1.00 35.22 H new ATOM 0 HB2 ASP A 29 1.194 8.316 4.472 1.00 40.52 H new ATOM 0 HB3 ASP A 29 0.481 8.933 5.949 1.00 40.52 H new ATOM 481 N PRO A 30 0.635 5.686 8.037 1.00 44.22 N ATOM 482 CA PRO A 30 0.343 5.501 9.471 1.00 62.11 C ATOM 483 C PRO A 30 0.952 6.600 10.367 1.00 74.40 C ATOM 484 O PRO A 30 0.417 6.913 11.435 1.00 43.43 O ATOM 485 CB PRO A 30 0.977 4.129 9.799 1.00 13.43 C ATOM 486 CG PRO A 30 1.321 3.515 8.477 1.00 60.34 C ATOM 487 CD PRO A 30 1.562 4.662 7.539 1.00 32.25 C ATOM 0 HA PRO A 30 -0.729 5.554 9.663 1.00 62.11 H new ATOM 0 HB2 PRO A 30 1.866 4.247 10.419 1.00 13.43 H new ATOM 0 HB3 PRO A 30 0.282 3.499 10.354 1.00 13.43 H new ATOM 0 HG2 PRO A 30 2.206 2.884 8.558 1.00 60.34 H new ATOM 0 HG3 PRO A 30 0.510 2.881 8.118 1.00 60.34 H new ATOM 0 HD2 PRO A 30 2.597 5.002 7.573 1.00 32.25 H new ATOM 0 HD3 PRO A 30 1.349 4.391 6.505 1.00 32.25 H new ATOM 495 N GLU A 31 2.062 7.191 9.926 1.00 73.34 N ATOM 496 CA GLU A 31 2.810 8.159 10.744 1.00 14.33 C ATOM 497 C GLU A 31 2.284 9.596 10.580 1.00 61.44 C ATOM 498 O GLU A 31 2.132 10.327 11.560 1.00 71.25 O ATOM 499 CB GLU A 31 4.300 8.116 10.368 1.00 42.44 C ATOM 500 CG GLU A 31 4.938 6.739 10.507 1.00 64.43 C ATOM 501 CD GLU A 31 6.414 6.736 10.128 1.00 53.32 C ATOM 502 OE1 GLU A 31 7.252 7.096 10.985 1.00 3.34 O ATOM 503 OE2 GLU A 31 6.737 6.379 8.972 1.00 20.11 O ATOM 0 H GLU A 31 2.468 7.019 9.006 1.00 73.34 H new ATOM 0 HA GLU A 31 2.673 7.874 11.787 1.00 14.33 H new ATOM 0 HB2 GLU A 31 4.414 8.455 9.338 1.00 42.44 H new ATOM 0 HB3 GLU A 31 4.843 8.821 10.997 1.00 42.44 H new ATOM 0 HG2 GLU A 31 4.830 6.395 11.536 1.00 64.43 H new ATOM 0 HG3 GLU A 31 4.403 6.029 9.876 1.00 64.43 H new ATOM 510 N THR A 32 2.016 9.998 9.340 1.00 71.53 N ATOM 511 CA THR A 32 1.554 11.368 9.043 1.00 31.13 C ATOM 512 C THR A 32 0.054 11.421 8.724 1.00 21.03 C ATOM 513 O THR A 32 -0.554 12.494 8.722 1.00 42.30 O ATOM 514 CB THR A 32 2.338 11.985 7.858 1.00 12.11 C ATOM 515 OG1 THR A 32 2.260 11.123 6.715 1.00 10.01 O ATOM 516 CG2 THR A 32 3.801 12.212 8.223 1.00 61.11 C ATOM 0 H THR A 32 2.108 9.400 8.519 1.00 71.53 H new ATOM 0 HA THR A 32 1.740 11.948 9.947 1.00 31.13 H new ATOM 0 HB THR A 32 1.886 12.949 7.623 1.00 12.11 H new ATOM 0 HG1 THR A 32 1.414 10.629 6.735 1.00 10.01 H new ATOM 0 HG21 THR A 32 4.325 12.646 7.372 1.00 61.11 H new ATOM 0 HG22 THR A 32 3.863 12.892 9.072 1.00 61.11 H new ATOM 0 HG23 THR A 32 4.262 11.260 8.487 1.00 61.11 H new ATOM 524 N GLY A 33 -0.539 10.262 8.446 1.00 11.21 N ATOM 525 CA GLY A 33 -1.973 10.191 8.188 1.00 63.25 C ATOM 526 C GLY A 33 -2.393 10.782 6.843 1.00 14.33 C ATOM 527 O GLY A 33 -3.518 11.269 6.700 1.00 22.42 O ATOM 0 H GLY A 33 -0.053 9.367 8.394 1.00 11.21 H new ATOM 0 HA2 GLY A 33 -2.288 9.148 8.229 1.00 63.25 H new ATOM 0 HA3 GLY A 33 -2.501 10.715 8.984 1.00 63.25 H new ATOM 531 N LYS A 34 -1.494 10.753 5.858 1.00 22.22 N ATOM 532 CA LYS A 34 -1.818 11.224 4.502 1.00 43.12 C ATOM 533 C LYS A 34 -2.127 10.049 3.557 1.00 1.52 C ATOM 534 O LYS A 34 -1.544 8.973 3.676 1.00 4.33 O ATOM 535 CB LYS A 34 -0.667 12.072 3.930 1.00 72.13 C ATOM 536 CG LYS A 34 0.664 11.334 3.807 1.00 21.01 C ATOM 537 CD LYS A 34 1.718 12.191 3.107 1.00 52.22 C ATOM 538 CE LYS A 34 3.082 11.507 3.061 1.00 61.41 C ATOM 539 NZ LYS A 34 3.641 11.286 4.418 1.00 31.01 N ATOM 0 H LYS A 34 -0.539 10.411 5.968 1.00 22.22 H new ATOM 0 HA LYS A 34 -2.711 11.844 4.576 1.00 43.12 H new ATOM 0 HB2 LYS A 34 -0.957 12.438 2.945 1.00 72.13 H new ATOM 0 HB3 LYS A 34 -0.526 12.946 4.566 1.00 72.13 H new ATOM 0 HG2 LYS A 34 1.020 11.056 4.799 1.00 21.01 H new ATOM 0 HG3 LYS A 34 0.518 10.409 3.250 1.00 21.01 H new ATOM 0 HD2 LYS A 34 1.389 12.410 2.091 1.00 52.22 H new ATOM 0 HD3 LYS A 34 1.810 13.146 3.625 1.00 52.22 H new ATOM 0 HE2 LYS A 34 2.990 10.550 2.547 1.00 61.41 H new ATOM 0 HE3 LYS A 34 3.773 12.117 2.479 1.00 61.41 H new ATOM 0 HZ1 LYS A 34 4.466 11.904 4.559 1.00 31.01 H new ATOM 0 HZ2 LYS A 34 2.917 11.507 5.132 1.00 31.01 H new ATOM 0 HZ3 LYS A 34 3.932 10.292 4.516 1.00 31.01 H new ATOM 553 N VAL A 35 -3.052 10.262 2.620 1.00 65.41 N ATOM 554 CA VAL A 35 -3.439 9.224 1.651 1.00 71.02 C ATOM 555 C VAL A 35 -2.967 9.580 0.230 1.00 61.00 C ATOM 556 O VAL A 35 -3.153 10.703 -0.234 1.00 4.15 O ATOM 557 CB VAL A 35 -4.976 9.014 1.639 1.00 13.42 C ATOM 558 CG1 VAL A 35 -5.378 7.917 0.651 1.00 72.52 C ATOM 559 CG2 VAL A 35 -5.490 8.694 3.041 1.00 24.42 C ATOM 0 H VAL A 35 -3.551 11.145 2.508 1.00 65.41 H new ATOM 0 HA VAL A 35 -2.953 8.300 1.965 1.00 71.02 H new ATOM 0 HB VAL A 35 -5.437 9.945 1.309 1.00 13.42 H new ATOM 0 HG11 VAL A 35 -6.461 7.793 0.665 1.00 72.52 H new ATOM 0 HG12 VAL A 35 -5.058 8.196 -0.353 1.00 72.52 H new ATOM 0 HG13 VAL A 35 -4.902 6.979 0.936 1.00 72.52 H new ATOM 0 HG21 VAL A 35 -6.570 8.551 3.009 1.00 24.42 H new ATOM 0 HG22 VAL A 35 -5.014 7.783 3.404 1.00 24.42 H new ATOM 0 HG23 VAL A 35 -5.253 9.519 3.712 1.00 24.42 H new ATOM 569 N GLU A 36 -2.362 8.612 -0.454 1.00 45.55 N ATOM 570 CA GLU A 36 -1.831 8.821 -1.808 1.00 3.21 C ATOM 571 C GLU A 36 -1.941 7.537 -2.650 1.00 2.40 C ATOM 572 O GLU A 36 -1.711 6.438 -2.150 1.00 33.41 O ATOM 573 CB GLU A 36 -0.359 9.268 -1.718 1.00 63.54 C ATOM 574 CG GLU A 36 0.322 9.501 -3.067 1.00 73.30 C ATOM 575 CD GLU A 36 -0.237 10.693 -3.824 1.00 23.32 C ATOM 576 OE1 GLU A 36 0.187 11.835 -3.541 1.00 2.14 O ATOM 577 OE2 GLU A 36 -1.090 10.495 -4.716 1.00 65.12 O ATOM 0 H GLU A 36 -2.224 7.668 -0.094 1.00 45.55 H new ATOM 0 HA GLU A 36 -2.421 9.596 -2.297 1.00 3.21 H new ATOM 0 HB2 GLU A 36 -0.308 10.189 -1.137 1.00 63.54 H new ATOM 0 HB3 GLU A 36 0.203 8.513 -1.168 1.00 63.54 H new ATOM 0 HG2 GLU A 36 1.390 9.650 -2.906 1.00 73.30 H new ATOM 0 HG3 GLU A 36 0.213 8.606 -3.680 1.00 73.30 H new ATOM 584 N ILE A 37 -2.304 7.673 -3.921 1.00 25.34 N ATOM 585 CA ILE A 37 -2.394 6.516 -4.821 1.00 31.22 C ATOM 586 C ILE A 37 -1.033 6.215 -5.475 1.00 2.21 C ATOM 587 O ILE A 37 -0.423 7.086 -6.101 1.00 12.25 O ATOM 588 CB ILE A 37 -3.463 6.729 -5.922 1.00 41.05 C ATOM 589 CG1 ILE A 37 -4.842 6.983 -5.287 1.00 74.22 C ATOM 590 CG2 ILE A 37 -3.516 5.521 -6.860 1.00 72.23 C ATOM 591 CD1 ILE A 37 -5.951 7.211 -6.291 1.00 44.04 C ATOM 0 H ILE A 37 -2.541 8.565 -4.355 1.00 25.34 H new ATOM 0 HA ILE A 37 -2.692 5.664 -4.211 1.00 31.22 H new ATOM 0 HB ILE A 37 -3.186 7.605 -6.509 1.00 41.05 H new ATOM 0 HG12 ILE A 37 -5.104 6.131 -4.660 1.00 74.22 H new ATOM 0 HG13 ILE A 37 -4.774 7.852 -4.633 1.00 74.22 H new ATOM 0 HG21 ILE A 37 -4.272 5.689 -7.627 1.00 72.23 H new ATOM 0 HG22 ILE A 37 -2.544 5.385 -7.333 1.00 72.23 H new ATOM 0 HG23 ILE A 37 -3.770 4.628 -6.289 1.00 72.23 H new ATOM 0 HD11 ILE A 37 -6.890 7.382 -5.764 1.00 44.04 H new ATOM 0 HD12 ILE A 37 -5.714 8.081 -6.903 1.00 44.04 H new ATOM 0 HD13 ILE A 37 -6.049 6.334 -6.930 1.00 44.04 H new ATOM 603 N ALA A 38 -0.566 4.975 -5.334 1.00 42.30 N ATOM 604 CA ALA A 38 0.752 4.573 -5.846 1.00 42.33 C ATOM 605 C ALA A 38 0.663 3.397 -6.833 1.00 43.25 C ATOM 606 O ALA A 38 -0.275 2.598 -6.778 1.00 23.30 O ATOM 607 CB ALA A 38 1.658 4.202 -4.679 1.00 23.23 C ATOM 0 H ALA A 38 -1.079 4.226 -4.869 1.00 42.30 H new ATOM 0 HA ALA A 38 1.167 5.421 -6.391 1.00 42.33 H new ATOM 0 HB1 ALA A 38 2.636 3.904 -5.058 1.00 23.23 H new ATOM 0 HB2 ALA A 38 1.772 5.062 -4.019 1.00 23.23 H new ATOM 0 HB3 ALA A 38 1.216 3.374 -4.124 1.00 23.23 H new ATOM 613 N GLU A 39 1.647 3.293 -7.729 1.00 11.10 N ATOM 614 CA GLU A 39 1.749 2.147 -8.644 1.00 42.04 C ATOM 615 C GLU A 39 2.603 1.034 -8.019 1.00 10.34 C ATOM 616 O GLU A 39 3.688 1.293 -7.489 1.00 31.13 O ATOM 617 CB GLU A 39 2.354 2.555 -10.002 1.00 4.04 C ATOM 618 CG GLU A 39 1.495 3.515 -10.827 1.00 34.32 C ATOM 619 CD GLU A 39 1.529 4.945 -10.316 1.00 40.30 C ATOM 620 OE1 GLU A 39 2.618 5.554 -10.332 1.00 14.04 O ATOM 621 OE2 GLU A 39 0.469 5.476 -9.912 1.00 41.33 O ATOM 0 H GLU A 39 2.386 3.987 -7.843 1.00 11.10 H new ATOM 0 HA GLU A 39 0.737 1.779 -8.815 1.00 42.04 H new ATOM 0 HB2 GLU A 39 3.325 3.019 -9.826 1.00 4.04 H new ATOM 0 HB3 GLU A 39 2.533 1.654 -10.589 1.00 4.04 H new ATOM 0 HG2 GLU A 39 1.837 3.499 -11.862 1.00 34.32 H new ATOM 0 HG3 GLU A 39 0.464 3.161 -10.826 1.00 34.32 H new ATOM 628 N ILE A 40 2.117 -0.202 -8.086 1.00 23.55 N ATOM 629 CA ILE A 40 2.826 -1.341 -7.495 1.00 14.21 C ATOM 630 C ILE A 40 3.915 -1.880 -8.438 1.00 24.21 C ATOM 631 O ILE A 40 3.617 -2.402 -9.515 1.00 52.44 O ATOM 632 CB ILE A 40 1.851 -2.491 -7.134 1.00 35.54 C ATOM 633 CG1 ILE A 40 0.737 -1.979 -6.203 1.00 12.41 C ATOM 634 CG2 ILE A 40 2.604 -3.657 -6.486 1.00 54.30 C ATOM 635 CD1 ILE A 40 -0.288 -3.033 -5.831 1.00 61.30 C ATOM 0 H ILE A 40 1.237 -0.444 -8.542 1.00 23.55 H new ATOM 0 HA ILE A 40 3.297 -0.974 -6.583 1.00 14.21 H new ATOM 0 HB ILE A 40 1.392 -2.853 -8.054 1.00 35.54 H new ATOM 0 HG12 ILE A 40 1.190 -1.589 -5.291 1.00 12.41 H new ATOM 0 HG13 ILE A 40 0.227 -1.146 -6.687 1.00 12.41 H new ATOM 0 HG21 ILE A 40 1.901 -4.453 -6.241 1.00 54.30 H new ATOM 0 HG22 ILE A 40 3.354 -4.036 -7.180 1.00 54.30 H new ATOM 0 HG23 ILE A 40 3.094 -3.312 -5.575 1.00 54.30 H new ATOM 0 HD11 ILE A 40 -1.039 -2.594 -5.174 1.00 61.30 H new ATOM 0 HD12 ILE A 40 -0.770 -3.406 -6.734 1.00 61.30 H new ATOM 0 HD13 ILE A 40 0.207 -3.857 -5.317 1.00 61.30 H new ATOM 647 N ARG A 41 5.172 -1.757 -8.021 1.00 70.43 N ATOM 648 CA ARG A 41 6.308 -2.253 -8.807 1.00 32.13 C ATOM 649 C ARG A 41 6.397 -3.785 -8.749 1.00 55.14 C ATOM 650 O ARG A 41 6.560 -4.448 -9.775 1.00 20.00 O ATOM 651 CB ARG A 41 7.618 -1.627 -8.299 1.00 34.24 C ATOM 652 CG ARG A 41 7.678 -0.111 -8.461 1.00 72.10 C ATOM 653 CD ARG A 41 8.969 0.476 -7.891 1.00 44.32 C ATOM 654 NE ARG A 41 10.167 -0.068 -8.540 1.00 21.14 N ATOM 655 CZ ARG A 41 11.296 0.582 -8.654 1.00 74.30 C ATOM 656 NH1 ARG A 41 11.397 1.800 -8.232 1.00 32.44 N ATOM 657 NH2 ARG A 41 12.321 0.020 -9.203 1.00 34.32 N ATOM 0 H ARG A 41 5.435 -1.317 -7.139 1.00 70.43 H new ATOM 0 HA ARG A 41 6.152 -1.962 -9.846 1.00 32.13 H new ATOM 0 HB2 ARG A 41 7.744 -1.876 -7.245 1.00 34.24 H new ATOM 0 HB3 ARG A 41 8.455 -2.074 -8.835 1.00 34.24 H new ATOM 0 HG2 ARG A 41 7.600 0.144 -9.518 1.00 72.10 H new ATOM 0 HG3 ARG A 41 6.822 0.341 -7.960 1.00 72.10 H new ATOM 0 HD2 ARG A 41 8.955 1.559 -8.010 1.00 44.32 H new ATOM 0 HD3 ARG A 41 9.015 0.273 -6.821 1.00 44.32 H new ATOM 0 HE ARG A 41 10.116 -1.011 -8.926 1.00 21.14 H new ATOM 0 HH11 ARG A 41 10.593 2.261 -7.807 1.00 32.44 H new ATOM 0 HH12 ARG A 41 12.281 2.300 -8.325 1.00 32.44 H new ATOM 0 HH21 ARG A 41 12.253 -0.936 -9.551 1.00 34.32 H new ATOM 0 HH22 ARG A 41 13.199 0.533 -9.289 1.00 34.32 H new ATOM 671 N ASN A 42 6.280 -4.343 -7.546 1.00 61.05 N ATOM 672 CA ASN A 42 6.345 -5.799 -7.358 1.00 0.31 C ATOM 673 C ASN A 42 5.311 -6.263 -6.314 1.00 3.32 C ATOM 674 O ASN A 42 5.121 -5.607 -5.288 1.00 33.50 O ATOM 675 CB ASN A 42 7.757 -6.213 -6.922 1.00 21.00 C ATOM 676 CG ASN A 42 8.032 -7.687 -7.172 1.00 34.10 C ATOM 677 OD1 ASN A 42 7.122 -8.512 -7.178 1.00 21.53 O ATOM 678 ND2 ASN A 42 9.287 -8.031 -7.390 1.00 62.51 N ATOM 0 H ASN A 42 6.140 -3.814 -6.685 1.00 61.05 H new ATOM 0 HA ASN A 42 6.111 -6.278 -8.309 1.00 0.31 H new ATOM 0 HB2 ASN A 42 8.491 -5.613 -7.460 1.00 21.00 H new ATOM 0 HB3 ASN A 42 7.885 -5.997 -5.861 1.00 21.00 H new ATOM 0 HD21 ASN A 42 9.524 -9.006 -7.570 1.00 62.51 H new ATOM 0 HD22 ASN A 42 10.020 -7.321 -7.378 1.00 62.51 H new ATOM 685 N VAL A 43 4.657 -7.399 -6.575 1.00 41.13 N ATOM 686 CA VAL A 43 3.582 -7.894 -5.697 1.00 31.34 C ATOM 687 C VAL A 43 4.021 -9.108 -4.848 1.00 64.52 C ATOM 688 O VAL A 43 3.265 -9.589 -4.001 1.00 41.24 O ATOM 689 CB VAL A 43 2.318 -8.280 -6.518 1.00 60.12 C ATOM 690 CG1 VAL A 43 1.108 -8.478 -5.612 1.00 13.35 C ATOM 691 CG2 VAL A 43 2.022 -7.238 -7.596 1.00 41.54 C ATOM 0 H VAL A 43 4.849 -7.993 -7.382 1.00 41.13 H new ATOM 0 HA VAL A 43 3.345 -7.072 -5.021 1.00 31.34 H new ATOM 0 HB VAL A 43 2.526 -9.229 -7.012 1.00 60.12 H new ATOM 0 HG11 VAL A 43 0.241 -8.747 -6.216 1.00 13.35 H new ATOM 0 HG12 VAL A 43 1.314 -9.276 -4.898 1.00 13.35 H new ATOM 0 HG13 VAL A 43 0.902 -7.553 -5.073 1.00 13.35 H new ATOM 0 HG21 VAL A 43 1.134 -7.534 -8.154 1.00 41.54 H new ATOM 0 HG22 VAL A 43 1.850 -6.269 -7.128 1.00 41.54 H new ATOM 0 HG23 VAL A 43 2.871 -7.167 -8.276 1.00 41.54 H new ATOM 933 N ILE A 58 -2.431 -10.300 -3.454 1.00 13.33 N ATOM 934 CA ILE A 58 -2.860 -9.067 -2.800 1.00 13.11 C ATOM 935 C ILE A 58 -4.024 -9.341 -1.827 1.00 21.13 C ATOM 936 O ILE A 58 -5.198 -9.297 -2.202 1.00 44.43 O ATOM 937 CB ILE A 58 -3.278 -7.992 -3.838 1.00 55.11 C ATOM 938 CG1 ILE A 58 -2.141 -7.749 -4.850 1.00 25.32 C ATOM 939 CG2 ILE A 58 -3.660 -6.688 -3.136 1.00 2.35 C ATOM 940 CD1 ILE A 58 -2.496 -6.780 -5.961 1.00 62.22 C ATOM 0 HA ILE A 58 -2.010 -8.684 -2.235 1.00 13.11 H new ATOM 0 HB ILE A 58 -4.150 -8.357 -4.381 1.00 55.11 H new ATOM 0 HG12 ILE A 58 -1.270 -7.369 -4.317 1.00 25.32 H new ATOM 0 HG13 ILE A 58 -1.853 -8.703 -5.293 1.00 25.32 H new ATOM 0 HG21 ILE A 58 -3.950 -5.946 -3.880 1.00 2.35 H new ATOM 0 HG22 ILE A 58 -4.495 -6.870 -2.460 1.00 2.35 H new ATOM 0 HG23 ILE A 58 -2.807 -6.317 -2.567 1.00 2.35 H new ATOM 0 HD11 ILE A 58 -1.643 -6.664 -6.629 1.00 62.22 H new ATOM 0 HD12 ILE A 58 -3.347 -7.166 -6.522 1.00 62.22 H new ATOM 0 HD13 ILE A 58 -2.754 -5.812 -5.531 1.00 62.22 H new ATOM 952 N THR A 59 -3.684 -9.667 -0.584 1.00 60.23 N ATOM 953 CA THR A 59 -4.685 -9.963 0.453 1.00 62.13 C ATOM 954 C THR A 59 -4.355 -9.245 1.769 1.00 71.41 C ATOM 955 O THR A 59 -3.290 -8.642 1.905 1.00 3.33 O ATOM 956 CB THR A 59 -4.798 -11.487 0.721 1.00 14.24 C ATOM 957 OG1 THR A 59 -5.810 -11.748 1.708 1.00 41.51 O ATOM 958 CG2 THR A 59 -3.464 -12.071 1.189 1.00 14.42 C ATOM 0 H THR A 59 -2.718 -9.735 -0.262 1.00 60.23 H new ATOM 0 HA THR A 59 -5.640 -9.599 0.075 1.00 62.13 H new ATOM 0 HB THR A 59 -5.074 -11.967 -0.218 1.00 14.24 H new ATOM 0 HG1 THR A 59 -6.644 -11.304 1.447 1.00 41.51 H new ATOM 0 HG21 THR A 59 -3.578 -13.140 1.368 1.00 14.42 H new ATOM 0 HG22 THR A 59 -2.707 -11.910 0.421 1.00 14.42 H new ATOM 0 HG23 THR A 59 -3.155 -11.580 2.112 1.00 14.42 H new ATOM 966 N ARG A 60 -5.263 -9.320 2.740 1.00 51.33 N ATOM 967 CA ARG A 60 -5.092 -8.603 4.011 1.00 62.20 C ATOM 968 C ARG A 60 -3.793 -9.030 4.724 1.00 62.31 C ATOM 969 O ARG A 60 -3.642 -10.185 5.132 1.00 2.40 O ATOM 970 CB ARG A 60 -6.302 -8.852 4.929 1.00 43.41 C ATOM 971 CG ARG A 60 -6.346 -7.952 6.165 1.00 51.01 C ATOM 972 CD ARG A 60 -7.491 -8.333 7.104 1.00 4.42 C ATOM 973 NE ARG A 60 -7.667 -7.353 8.174 1.00 40.32 N ATOM 974 CZ ARG A 60 -7.574 -7.617 9.449 1.00 33.12 C ATOM 975 NH1 ARG A 60 -7.269 -8.807 9.860 1.00 24.14 N ATOM 976 NH2 ARG A 60 -7.781 -6.681 10.316 1.00 43.34 N ATOM 0 H ARG A 60 -6.122 -9.866 2.676 1.00 51.33 H new ATOM 0 HA ARG A 60 -5.023 -7.538 3.788 1.00 62.20 H new ATOM 0 HB2 ARG A 60 -7.216 -8.706 4.354 1.00 43.41 H new ATOM 0 HB3 ARG A 60 -6.291 -9.893 5.251 1.00 43.41 H new ATOM 0 HG2 ARG A 60 -5.399 -8.022 6.700 1.00 51.01 H new ATOM 0 HG3 ARG A 60 -6.461 -6.913 5.855 1.00 51.01 H new ATOM 0 HD2 ARG A 60 -8.416 -8.417 6.533 1.00 4.42 H new ATOM 0 HD3 ARG A 60 -7.294 -9.313 7.538 1.00 4.42 H new ATOM 0 HE ARG A 60 -7.878 -6.392 7.905 1.00 40.32 H new ATOM 0 HH11 ARG A 60 -7.098 -9.552 9.184 1.00 24.14 H new ATOM 0 HH12 ARG A 60 -7.200 -8.999 10.859 1.00 24.14 H new ATOM 0 HH21 ARG A 60 -8.016 -5.739 10.003 1.00 43.34 H new ATOM 0 HH22 ARG A 60 -7.709 -6.884 11.313 1.00 43.34 H new ATOM 990 N GLY A 61 -2.864 -8.089 4.879 1.00 41.51 N ATOM 991 CA GLY A 61 -1.587 -8.384 5.527 1.00 23.22 C ATOM 992 C GLY A 61 -0.418 -8.511 4.550 1.00 63.44 C ATOM 993 O GLY A 61 0.741 -8.514 4.966 1.00 1.24 O ATOM 0 H GLY A 61 -2.969 -7.123 4.568 1.00 41.51 H new ATOM 0 HA2 GLY A 61 -1.364 -7.596 6.246 1.00 23.22 H new ATOM 0 HA3 GLY A 61 -1.681 -9.313 6.090 1.00 23.22 H new ATOM 997 N ALA A 62 -0.718 -8.614 3.256 1.00 40.33 N ATOM 998 CA ALA A 62 0.320 -8.742 2.225 1.00 73.44 C ATOM 999 C ALA A 62 1.078 -7.421 2.015 1.00 4.34 C ATOM 1000 O ALA A 62 0.481 -6.344 2.012 1.00 2.44 O ATOM 1001 CB ALA A 62 -0.296 -9.211 0.911 1.00 53.42 C ATOM 0 H ALA A 62 -1.671 -8.612 2.893 1.00 40.33 H new ATOM 0 HA ALA A 62 1.039 -9.485 2.570 1.00 73.44 H new ATOM 0 HB1 ALA A 62 0.484 -9.302 0.155 1.00 53.42 H new ATOM 0 HB2 ALA A 62 -0.773 -10.180 1.058 1.00 53.42 H new ATOM 0 HB3 ALA A 62 -1.040 -8.487 0.579 1.00 53.42 H new ATOM 1007 N VAL A 63 2.397 -7.516 1.844 1.00 71.51 N ATOM 1008 CA VAL A 63 3.252 -6.334 1.656 1.00 13.32 C ATOM 1009 C VAL A 63 3.813 -6.259 0.224 1.00 0.13 C ATOM 1010 O VAL A 63 4.532 -7.156 -0.216 1.00 44.30 O ATOM 1011 CB VAL A 63 4.434 -6.338 2.661 1.00 72.33 C ATOM 1012 CG1 VAL A 63 5.296 -5.086 2.500 1.00 71.23 C ATOM 1013 CG2 VAL A 63 3.924 -6.465 4.098 1.00 60.35 C ATOM 0 H VAL A 63 2.902 -8.402 1.831 1.00 71.51 H new ATOM 0 HA VAL A 63 2.624 -5.461 1.834 1.00 13.32 H new ATOM 0 HB VAL A 63 5.058 -7.205 2.443 1.00 72.33 H new ATOM 0 HG11 VAL A 63 6.117 -5.115 3.217 1.00 71.23 H new ATOM 0 HG12 VAL A 63 5.699 -5.049 1.488 1.00 71.23 H new ATOM 0 HG13 VAL A 63 4.688 -4.200 2.681 1.00 71.23 H new ATOM 0 HG21 VAL A 63 4.770 -6.466 4.786 1.00 60.35 H new ATOM 0 HG22 VAL A 63 3.270 -5.624 4.328 1.00 60.35 H new ATOM 0 HG23 VAL A 63 3.368 -7.396 4.206 1.00 60.35 H new ATOM 1023 N VAL A 64 3.487 -5.183 -0.493 1.00 63.14 N ATOM 1024 CA VAL A 64 3.972 -4.985 -1.868 1.00 2.12 C ATOM 1025 C VAL A 64 4.909 -3.765 -1.976 1.00 72.31 C ATOM 1026 O VAL A 64 4.888 -2.876 -1.122 1.00 54.53 O ATOM 1027 CB VAL A 64 2.790 -4.802 -2.856 1.00 53.43 C ATOM 1028 CG1 VAL A 64 1.872 -6.027 -2.843 1.00 42.41 C ATOM 1029 CG2 VAL A 64 2.003 -3.530 -2.532 1.00 61.55 C ATOM 0 H VAL A 64 2.889 -4.432 -0.148 1.00 63.14 H new ATOM 0 HA VAL A 64 4.532 -5.882 -2.132 1.00 2.12 H new ATOM 0 HB VAL A 64 3.202 -4.700 -3.860 1.00 53.43 H new ATOM 0 HG11 VAL A 64 1.051 -5.874 -3.544 1.00 42.41 H new ATOM 0 HG12 VAL A 64 2.440 -6.910 -3.136 1.00 42.41 H new ATOM 0 HG13 VAL A 64 1.471 -6.170 -1.840 1.00 42.41 H new ATOM 0 HG21 VAL A 64 1.179 -3.422 -3.238 1.00 61.55 H new ATOM 0 HG22 VAL A 64 1.607 -3.595 -1.519 1.00 61.55 H new ATOM 0 HG23 VAL A 64 2.662 -2.665 -2.609 1.00 61.55 H new ATOM 1039 N GLU A 65 5.729 -3.733 -3.028 1.00 34.40 N ATOM 1040 CA GLU A 65 6.627 -2.595 -3.284 1.00 71.14 C ATOM 1041 C GLU A 65 6.015 -1.639 -4.320 1.00 13.55 C ATOM 1042 O GLU A 65 5.627 -2.057 -5.414 1.00 62.01 O ATOM 1043 CB GLU A 65 8.003 -3.080 -3.779 1.00 25.52 C ATOM 1044 CG GLU A 65 9.003 -1.950 -4.073 1.00 65.24 C ATOM 1045 CD GLU A 65 9.578 -1.282 -2.819 1.00 24.23 C ATOM 1046 OE1 GLU A 65 8.800 -0.832 -1.953 1.00 42.15 O ATOM 1047 OE2 GLU A 65 10.821 -1.201 -2.699 1.00 1.43 O ATOM 0 H GLU A 65 5.793 -4.480 -3.719 1.00 34.40 H new ATOM 0 HA GLU A 65 6.759 -2.061 -2.343 1.00 71.14 H new ATOM 0 HB2 GLU A 65 8.433 -3.744 -3.029 1.00 25.52 H new ATOM 0 HB3 GLU A 65 7.863 -3.670 -4.684 1.00 25.52 H new ATOM 0 HG2 GLU A 65 9.824 -2.351 -4.667 1.00 65.24 H new ATOM 0 HG3 GLU A 65 8.510 -1.192 -4.682 1.00 65.24 H new ATOM 1054 N THR A 66 5.931 -0.361 -3.970 1.00 34.40 N ATOM 1055 CA THR A 66 5.361 0.666 -4.860 1.00 13.33 C ATOM 1056 C THR A 66 6.345 1.825 -5.066 1.00 2.15 C ATOM 1057 O THR A 66 7.431 1.835 -4.489 1.00 0.21 O ATOM 1058 CB THR A 66 4.042 1.248 -4.293 1.00 14.14 C ATOM 1059 OG1 THR A 66 4.310 2.025 -3.114 1.00 20.45 O ATOM 1060 CG2 THR A 66 3.047 0.141 -3.965 1.00 42.50 C ATOM 0 H THR A 66 6.251 -0.001 -3.071 1.00 34.40 H new ATOM 0 HA THR A 66 5.160 0.172 -5.811 1.00 13.33 H new ATOM 0 HB THR A 66 3.602 1.889 -5.057 1.00 14.14 H new ATOM 0 HG1 THR A 66 4.998 1.579 -2.577 1.00 20.45 H new ATOM 0 HG21 THR A 66 2.131 0.580 -3.569 1.00 42.50 H new ATOM 0 HG22 THR A 66 2.818 -0.422 -4.870 1.00 42.50 H new ATOM 0 HG23 THR A 66 3.479 -0.528 -3.221 1.00 42.50 H new ATOM 1068 N ASN A 67 5.955 2.812 -5.875 1.00 23.53 N ATOM 1069 CA ASN A 67 6.808 3.986 -6.118 1.00 72.33 C ATOM 1070 C ASN A 67 6.957 4.856 -4.854 1.00 22.11 C ATOM 1071 O ASN A 67 7.842 5.709 -4.778 1.00 65.23 O ATOM 1072 CB ASN A 67 6.262 4.829 -7.280 1.00 33.21 C ATOM 1073 CG ASN A 67 4.827 5.263 -7.071 1.00 51.43 C ATOM 1074 OD1 ASN A 67 4.032 4.553 -6.474 1.00 2.55 O ATOM 1075 ND2 ASN A 67 4.488 6.440 -7.551 1.00 62.33 N ATOM 0 H ASN A 67 5.064 2.826 -6.371 1.00 23.53 H new ATOM 0 HA ASN A 67 7.797 3.614 -6.387 1.00 72.33 H new ATOM 0 HB2 ASN A 67 6.888 5.712 -7.407 1.00 33.21 H new ATOM 0 HB3 ASN A 67 6.331 4.254 -8.203 1.00 33.21 H new ATOM 0 HD21 ASN A 67 3.536 6.785 -7.430 1.00 62.33 H new ATOM 0 HD22 ASN A 67 5.177 7.007 -8.045 1.00 62.33 H new ATOM 1082 N LEU A 68 6.079 4.645 -3.871 1.00 42.32 N ATOM 1083 CA LEU A 68 6.175 5.343 -2.580 1.00 61.15 C ATOM 1084 C LEU A 68 6.915 4.487 -1.539 1.00 11.10 C ATOM 1085 O LEU A 68 7.458 5.006 -0.560 1.00 21.22 O ATOM 1086 CB LEU A 68 4.773 5.685 -2.051 1.00 11.41 C ATOM 1087 CG LEU A 68 3.913 6.572 -2.967 1.00 61.34 C ATOM 1088 CD1 LEU A 68 2.558 6.850 -2.322 1.00 61.24 C ATOM 1089 CD2 LEU A 68 4.633 7.878 -3.299 1.00 23.12 C ATOM 0 H LEU A 68 5.293 3.998 -3.941 1.00 42.32 H new ATOM 0 HA LEU A 68 6.739 6.262 -2.743 1.00 61.15 H new ATOM 0 HB2 LEU A 68 4.236 4.754 -1.869 1.00 11.41 H new ATOM 0 HB3 LEU A 68 4.880 6.185 -1.088 1.00 11.41 H new ATOM 0 HG LEU A 68 3.747 6.035 -3.901 1.00 61.34 H new ATOM 0 HD11 LEU A 68 1.962 7.479 -2.984 1.00 61.24 H new ATOM 0 HD12 LEU A 68 2.037 5.908 -2.150 1.00 61.24 H new ATOM 0 HD13 LEU A 68 2.706 7.362 -1.371 1.00 61.24 H new ATOM 0 HD21 LEU A 68 4.003 8.486 -3.948 1.00 23.12 H new ATOM 0 HD22 LEU A 68 4.839 8.424 -2.378 1.00 23.12 H new ATOM 0 HD23 LEU A 68 5.571 7.657 -3.808 1.00 23.12 H new ATOM 1101 N GLY A 69 6.935 3.175 -1.759 1.00 72.22 N ATOM 1102 CA GLY A 69 7.528 2.250 -0.798 1.00 4.32 C ATOM 1103 C GLY A 69 6.650 1.026 -0.564 1.00 25.02 C ATOM 1104 O GLY A 69 5.844 0.664 -1.420 1.00 31.31 O ATOM 0 H GLY A 69 6.549 2.730 -2.591 1.00 72.22 H new ATOM 0 HA2 GLY A 69 8.506 1.931 -1.159 1.00 4.32 H new ATOM 0 HA3 GLY A 69 7.690 2.766 0.148 1.00 4.32 H new ATOM 1108 N ASN A 70 6.780 0.392 0.596 1.00 32.43 N ATOM 1109 CA ASN A 70 5.990 -0.807 0.898 1.00 4.34 C ATOM 1110 C ASN A 70 4.580 -0.451 1.372 1.00 44.21 C ATOM 1111 O ASN A 70 4.393 0.420 2.220 1.00 60.10 O ATOM 1112 CB ASN A 70 6.688 -1.670 1.952 1.00 42.11 C ATOM 1113 CG ASN A 70 7.954 -2.309 1.432 1.00 60.44 C ATOM 1114 OD1 ASN A 70 8.902 -2.513 2.175 1.00 63.00 O ATOM 1115 ND2 ASN A 70 7.988 -2.627 0.153 1.00 65.23 N ATOM 0 H ASN A 70 7.417 0.680 1.339 1.00 32.43 H new ATOM 0 HA ASN A 70 5.905 -1.375 -0.028 1.00 4.34 H new ATOM 0 HB2 ASN A 70 6.925 -1.056 2.820 1.00 42.11 H new ATOM 0 HB3 ASN A 70 6.004 -2.449 2.290 1.00 42.11 H new ATOM 0 HD21 ASN A 70 8.824 -3.057 -0.244 1.00 65.23 H new ATOM 0 HD22 ASN A 70 7.179 -2.443 -0.440 1.00 65.23 H new ATOM 1122 N VAL A 71 3.591 -1.133 0.812 1.00 61.25 N ATOM 1123 CA VAL A 71 2.199 -0.945 1.210 1.00 1.45 C ATOM 1124 C VAL A 71 1.595 -2.266 1.699 1.00 53.11 C ATOM 1125 O VAL A 71 1.551 -3.248 0.956 1.00 32.41 O ATOM 1126 CB VAL A 71 1.344 -0.389 0.044 1.00 10.42 C ATOM 1127 CG1 VAL A 71 -0.064 -0.033 0.522 1.00 34.41 C ATOM 1128 CG2 VAL A 71 2.028 0.817 -0.594 1.00 14.13 C ATOM 0 H VAL A 71 3.726 -1.826 0.076 1.00 61.25 H new ATOM 0 HA VAL A 71 2.190 -0.218 2.022 1.00 1.45 H new ATOM 0 HB VAL A 71 1.251 -1.167 -0.714 1.00 10.42 H new ATOM 0 HG11 VAL A 71 -0.645 0.355 -0.315 1.00 34.41 H new ATOM 0 HG12 VAL A 71 -0.550 -0.924 0.919 1.00 34.41 H new ATOM 0 HG13 VAL A 71 -0.002 0.725 1.303 1.00 34.41 H new ATOM 0 HG21 VAL A 71 1.413 1.194 -1.411 1.00 14.13 H new ATOM 0 HG22 VAL A 71 2.158 1.599 0.154 1.00 14.13 H new ATOM 0 HG23 VAL A 71 3.003 0.520 -0.981 1.00 14.13 H new ATOM 1138 N ARG A 72 1.154 -2.295 2.956 1.00 42.32 N ATOM 1139 CA ARG A 72 0.515 -3.490 3.516 1.00 23.31 C ATOM 1140 C ARG A 72 -1.001 -3.431 3.308 1.00 33.14 C ATOM 1141 O ARG A 72 -1.674 -2.546 3.838 1.00 32.23 O ATOM 1142 CB ARG A 72 0.833 -3.636 5.010 1.00 64.14 C ATOM 1143 CG ARG A 72 0.441 -4.996 5.590 1.00 20.34 C ATOM 1144 CD ARG A 72 0.773 -5.102 7.075 1.00 63.14 C ATOM 1145 NE ARG A 72 0.646 -6.473 7.573 1.00 21.42 N ATOM 1146 CZ ARG A 72 -0.178 -6.851 8.515 1.00 51.25 C ATOM 1147 NH1 ARG A 72 -1.026 -6.020 9.034 1.00 0.15 N ATOM 1148 NH2 ARG A 72 -0.151 -8.078 8.922 1.00 74.33 N ATOM 0 H ARG A 72 1.226 -1.511 3.604 1.00 42.32 H new ATOM 0 HA ARG A 72 0.913 -4.360 2.993 1.00 23.31 H new ATOM 0 HB2 ARG A 72 1.901 -3.480 5.162 1.00 64.14 H new ATOM 0 HB3 ARG A 72 0.314 -2.852 5.562 1.00 64.14 H new ATOM 0 HG2 ARG A 72 -0.627 -5.157 5.445 1.00 20.34 H new ATOM 0 HG3 ARG A 72 0.959 -5.785 5.046 1.00 20.34 H new ATOM 0 HD2 ARG A 72 1.790 -4.748 7.244 1.00 63.14 H new ATOM 0 HD3 ARG A 72 0.110 -4.448 7.642 1.00 63.14 H new ATOM 0 HE ARG A 72 1.244 -7.185 7.154 1.00 21.42 H new ATOM 0 HH11 ARG A 72 -1.058 -5.054 8.708 1.00 0.15 H new ATOM 0 HH12 ARG A 72 -1.662 -6.332 9.768 1.00 0.15 H new ATOM 0 HH21 ARG A 72 0.508 -8.738 8.509 1.00 74.33 H new ATOM 0 HH22 ARG A 72 -0.789 -8.386 9.656 1.00 74.33 H new ATOM 1162 N VAL A 73 -1.526 -4.373 2.537 1.00 14.12 N ATOM 1163 CA VAL A 73 -2.950 -4.389 2.181 1.00 63.23 C ATOM 1164 C VAL A 73 -3.856 -4.510 3.419 1.00 54.45 C ATOM 1165 O VAL A 73 -3.798 -5.498 4.156 1.00 42.41 O ATOM 1166 CB VAL A 73 -3.261 -5.544 1.198 1.00 62.15 C ATOM 1167 CG1 VAL A 73 -4.726 -5.511 0.755 1.00 4.23 C ATOM 1168 CG2 VAL A 73 -2.318 -5.491 -0.007 1.00 34.34 C ATOM 0 H VAL A 73 -0.988 -5.144 2.141 1.00 14.12 H new ATOM 0 HA VAL A 73 -3.162 -3.435 1.698 1.00 63.23 H new ATOM 0 HB VAL A 73 -3.096 -6.488 1.718 1.00 62.15 H new ATOM 0 HG11 VAL A 73 -4.916 -6.333 0.065 1.00 4.23 H new ATOM 0 HG12 VAL A 73 -5.372 -5.612 1.627 1.00 4.23 H new ATOM 0 HG13 VAL A 73 -4.934 -4.564 0.257 1.00 4.23 H new ATOM 0 HG21 VAL A 73 -2.551 -6.310 -0.688 1.00 34.34 H new ATOM 0 HG22 VAL A 73 -2.444 -4.541 -0.526 1.00 34.34 H new ATOM 0 HG23 VAL A 73 -1.287 -5.584 0.334 1.00 34.34 H new ATOM 1178 N THR A 74 -4.691 -3.496 3.638 1.00 21.51 N ATOM 1179 CA THR A 74 -5.621 -3.479 4.774 1.00 41.24 C ATOM 1180 C THR A 74 -7.019 -3.950 4.360 1.00 21.12 C ATOM 1181 O THR A 74 -7.638 -4.774 5.038 1.00 62.03 O ATOM 1182 CB THR A 74 -5.738 -2.063 5.387 1.00 71.24 C ATOM 1183 OG1 THR A 74 -6.241 -1.138 4.410 1.00 21.33 O ATOM 1184 CG2 THR A 74 -4.389 -1.573 5.904 1.00 30.44 C ATOM 0 H THR A 74 -4.745 -2.670 3.042 1.00 21.51 H new ATOM 0 HA THR A 74 -5.214 -4.164 5.518 1.00 41.24 H new ATOM 0 HB THR A 74 -6.432 -2.120 6.226 1.00 71.24 H new ATOM 0 HG1 THR A 74 -6.312 -0.246 4.810 1.00 21.33 H new ATOM 0 HG21 THR A 74 -4.503 -0.576 6.329 1.00 30.44 H new ATOM 0 HG22 THR A 74 -4.024 -2.255 6.672 1.00 30.44 H new ATOM 0 HG23 THR A 74 -3.675 -1.538 5.081 1.00 30.44 H new ATOM 1192 N SER A 75 -7.514 -3.416 3.248 1.00 5.33 N ATOM 1193 CA SER A 75 -8.843 -3.775 2.730 1.00 54.24 C ATOM 1194 C SER A 75 -8.739 -4.758 1.556 1.00 11.41 C ATOM 1195 O SER A 75 -7.881 -4.608 0.682 1.00 4.11 O ATOM 1196 CB SER A 75 -9.600 -2.513 2.283 1.00 62.21 C ATOM 1197 OG SER A 75 -9.763 -1.592 3.356 1.00 3.32 O ATOM 0 H SER A 75 -7.017 -2.729 2.681 1.00 5.33 H new ATOM 0 HA SER A 75 -9.392 -4.261 3.536 1.00 54.24 H new ATOM 0 HB2 SER A 75 -9.058 -2.032 1.469 1.00 62.21 H new ATOM 0 HB3 SER A 75 -10.578 -2.794 1.892 1.00 62.21 H new ATOM 0 HG SER A 75 -10.246 -0.801 3.038 1.00 3.32 H new ATOM 1284 N VAL A 82 -11.420 -0.955 -5.572 1.00 72.21 N ATOM 1285 CA VAL A 82 -10.003 -0.602 -5.440 1.00 22.12 C ATOM 1286 C VAL A 82 -9.355 -1.314 -4.234 1.00 65.51 C ATOM 1287 O VAL A 82 -10.047 -1.913 -3.404 1.00 52.24 O ATOM 1288 CB VAL A 82 -9.849 0.938 -5.301 1.00 43.54 C ATOM 1289 CG1 VAL A 82 -10.452 1.432 -3.987 1.00 1.14 C ATOM 1290 CG2 VAL A 82 -8.389 1.372 -5.436 1.00 13.34 C ATOM 0 HA VAL A 82 -9.487 -0.935 -6.341 1.00 22.12 H new ATOM 0 HB VAL A 82 -10.402 1.399 -6.120 1.00 43.54 H new ATOM 0 HG11 VAL A 82 -10.331 2.513 -3.915 1.00 1.14 H new ATOM 0 HG12 VAL A 82 -11.513 1.183 -3.957 1.00 1.14 H new ATOM 0 HG13 VAL A 82 -9.943 0.953 -3.150 1.00 1.14 H new ATOM 0 HG21 VAL A 82 -8.320 2.455 -5.333 1.00 13.34 H new ATOM 0 HG22 VAL A 82 -7.794 0.895 -4.657 1.00 13.34 H new ATOM 0 HG23 VAL A 82 -8.010 1.076 -6.414 1.00 13.34 H new ATOM 1300 N ILE A 83 -8.025 -1.271 -4.161 1.00 35.34 N ATOM 1301 CA ILE A 83 -7.276 -1.870 -3.050 1.00 74.32 C ATOM 1302 C ILE A 83 -6.716 -0.787 -2.104 1.00 14.44 C ATOM 1303 O ILE A 83 -6.077 0.163 -2.554 1.00 42.12 O ATOM 1304 CB ILE A 83 -6.100 -2.724 -3.586 1.00 14.25 C ATOM 1305 CG1 ILE A 83 -6.596 -3.685 -4.681 1.00 4.24 C ATOM 1306 CG2 ILE A 83 -5.436 -3.495 -2.444 1.00 52.44 C ATOM 1307 CD1 ILE A 83 -5.488 -4.439 -5.385 1.00 5.41 C ATOM 0 H ILE A 83 -7.437 -0.824 -4.864 1.00 35.34 H new ATOM 0 HA ILE A 83 -7.969 -2.503 -2.495 1.00 74.32 H new ATOM 0 HB ILE A 83 -5.355 -2.060 -4.025 1.00 14.25 H new ATOM 0 HG12 ILE A 83 -7.284 -4.403 -4.235 1.00 4.24 H new ATOM 0 HG13 ILE A 83 -7.162 -3.117 -5.420 1.00 4.24 H new ATOM 0 HG21 ILE A 83 -4.612 -4.090 -2.838 1.00 52.44 H new ATOM 0 HG22 ILE A 83 -5.055 -2.792 -1.704 1.00 52.44 H new ATOM 0 HG23 ILE A 83 -6.168 -4.154 -1.976 1.00 52.44 H new ATOM 0 HD11 ILE A 83 -5.918 -5.095 -6.142 1.00 5.41 H new ATOM 0 HD12 ILE A 83 -4.811 -3.730 -5.862 1.00 5.41 H new ATOM 0 HD13 ILE A 83 -4.936 -5.036 -4.659 1.00 5.41 H new ATOM 1319 N ASN A 84 -6.963 -0.931 -0.800 1.00 72.34 N ATOM 1320 CA ASN A 84 -6.444 0.021 0.200 1.00 23.02 C ATOM 1321 C ASN A 84 -5.411 -0.644 1.128 1.00 35.45 C ATOM 1322 O ASN A 84 -5.569 -1.800 1.529 1.00 32.10 O ATOM 1323 CB ASN A 84 -7.594 0.602 1.040 1.00 2.51 C ATOM 1324 CG ASN A 84 -8.568 1.436 0.220 1.00 34.10 C ATOM 1325 OD1 ASN A 84 -8.788 1.189 -0.960 1.00 11.42 O ATOM 1326 ND2 ASN A 84 -9.164 2.434 0.840 1.00 12.22 N ATOM 0 H ASN A 84 -7.516 -1.693 -0.407 1.00 72.34 H new ATOM 0 HA ASN A 84 -5.950 0.827 -0.343 1.00 23.02 H new ATOM 0 HB2 ASN A 84 -8.136 -0.214 1.517 1.00 2.51 H new ATOM 0 HB3 ASN A 84 -7.179 1.218 1.837 1.00 2.51 H new ATOM 0 HD21 ASN A 84 -9.827 3.024 0.337 1.00 12.22 H new ATOM 0 HD22 ASN A 84 -8.962 2.617 1.823 1.00 12.22 H new ATOM 1333 N GLY A 85 -4.359 0.099 1.473 1.00 32.20 N ATOM 1334 CA GLY A 85 -3.325 -0.416 2.367 1.00 23.43 C ATOM 1335 C GLY A 85 -2.549 0.689 3.084 1.00 65.41 C ATOM 1336 O GLY A 85 -2.737 1.869 2.798 1.00 73.31 O ATOM 0 H GLY A 85 -4.202 1.053 1.149 1.00 32.20 H new ATOM 0 HA2 GLY A 85 -3.786 -1.068 3.109 1.00 23.43 H new ATOM 0 HA3 GLY A 85 -2.629 -1.028 1.793 1.00 23.43 H new ATOM 1340 N VAL A 86 -1.673 0.314 4.017 1.00 30.32 N ATOM 1341 CA VAL A 86 -0.872 1.301 4.767 1.00 21.53 C ATOM 1342 C VAL A 86 0.592 1.358 4.312 1.00 1.32 C ATOM 1343 O VAL A 86 1.166 0.366 3.865 1.00 64.11 O ATOM 1344 CB VAL A 86 -0.904 1.053 6.297 1.00 21.24 C ATOM 1345 CG1 VAL A 86 -2.132 1.704 6.923 1.00 31.42 C ATOM 1346 CG2 VAL A 86 -0.847 -0.441 6.610 1.00 21.53 C ATOM 0 H VAL A 86 -1.496 -0.657 4.275 1.00 30.32 H new ATOM 0 HA VAL A 86 -1.345 2.258 4.547 1.00 21.53 H new ATOM 0 HB VAL A 86 -0.020 1.515 6.736 1.00 21.24 H new ATOM 0 HG11 VAL A 86 -2.135 1.518 7.997 1.00 31.42 H new ATOM 0 HG12 VAL A 86 -2.107 2.778 6.741 1.00 31.42 H new ATOM 0 HG13 VAL A 86 -3.034 1.282 6.479 1.00 31.42 H new ATOM 0 HG21 VAL A 86 -0.871 -0.588 7.690 1.00 21.53 H new ATOM 0 HG22 VAL A 86 -1.703 -0.941 6.157 1.00 21.53 H new ATOM 0 HG23 VAL A 86 0.074 -0.862 6.207 1.00 21.53 H new ATOM 1356 N LEU A 87 1.186 2.539 4.462 1.00 4.10 N ATOM 1357 CA LEU A 87 2.574 2.787 4.072 1.00 51.11 C ATOM 1358 C LEU A 87 3.565 2.316 5.149 1.00 40.14 C ATOM 1359 O LEU A 87 3.690 2.932 6.209 1.00 34.51 O ATOM 1360 CB LEU A 87 2.765 4.286 3.811 1.00 4.04 C ATOM 1361 CG LEU A 87 4.200 4.724 3.468 1.00 40.34 C ATOM 1362 CD1 LEU A 87 4.669 4.083 2.162 1.00 74.32 C ATOM 1363 CD2 LEU A 87 4.297 6.246 3.397 1.00 10.11 C ATOM 0 H LEU A 87 0.718 3.354 4.858 1.00 4.10 H new ATOM 0 HA LEU A 87 2.778 2.217 3.166 1.00 51.11 H new ATOM 0 HB2 LEU A 87 2.109 4.580 2.992 1.00 4.04 H new ATOM 0 HB3 LEU A 87 2.438 4.835 4.694 1.00 4.04 H new ATOM 0 HG LEU A 87 4.860 4.380 4.264 1.00 40.34 H new ATOM 0 HD11 LEU A 87 5.686 4.408 1.942 1.00 74.32 H new ATOM 0 HD12 LEU A 87 4.649 2.998 2.262 1.00 74.32 H new ATOM 0 HD13 LEU A 87 4.007 4.385 1.350 1.00 74.32 H new ATOM 0 HD21 LEU A 87 5.320 6.534 3.153 1.00 10.11 H new ATOM 0 HD22 LEU A 87 3.622 6.618 2.627 1.00 10.11 H new ATOM 0 HD23 LEU A 87 4.019 6.674 4.360 1.00 10.11 H new ATOM 1375 N ILE A 88 4.267 1.223 4.871 1.00 40.41 N ATOM 1376 CA ILE A 88 5.312 0.724 5.771 1.00 21.31 C ATOM 1377 C ILE A 88 6.667 0.679 5.049 1.00 73.03 C ATOM 1378 O ILE A 88 6.752 0.918 3.842 1.00 15.04 O ATOM 1379 CB ILE A 88 4.966 -0.677 6.334 1.00 50.43 C ATOM 1380 CG1 ILE A 88 4.988 -1.728 5.213 1.00 41.31 C ATOM 1381 CG2 ILE A 88 3.605 -0.652 7.036 1.00 55.22 C ATOM 1382 CD1 ILE A 88 4.463 -3.086 5.629 1.00 13.33 C ATOM 0 H ILE A 88 4.135 0.662 4.030 1.00 40.41 H new ATOM 0 HA ILE A 88 5.375 1.416 6.611 1.00 21.31 H new ATOM 0 HB ILE A 88 5.721 -0.952 7.070 1.00 50.43 H new ATOM 0 HG12 ILE A 88 4.395 -1.362 4.375 1.00 41.31 H new ATOM 0 HG13 ILE A 88 6.011 -1.840 4.855 1.00 41.31 H new ATOM 0 HG21 ILE A 88 3.378 -1.645 7.425 1.00 55.22 H new ATOM 0 HG22 ILE A 88 3.633 0.063 7.858 1.00 55.22 H new ATOM 0 HG23 ILE A 88 2.834 -0.356 6.324 1.00 55.22 H new ATOM 0 HD11 ILE A 88 4.512 -3.770 4.782 1.00 13.33 H new ATOM 0 HD12 ILE A 88 5.070 -3.476 6.446 1.00 13.33 H new ATOM 0 HD13 ILE A 88 3.428 -2.991 5.959 1.00 13.33 H new ATOM 1394 N ARG A 89 7.730 0.376 5.785 1.00 73.11 N ATOM 1395 CA ARG A 89 9.089 0.414 5.228 1.00 23.20 C ATOM 1396 C ARG A 89 9.859 -0.881 5.568 1.00 42.41 C ATOM 1397 O ARG A 89 10.757 -0.881 6.409 1.00 71.04 O ATOM 1398 CB ARG A 89 9.861 1.642 5.770 1.00 24.41 C ATOM 1399 CG ARG A 89 9.036 2.932 5.868 1.00 20.00 C ATOM 1400 CD ARG A 89 8.532 3.427 4.513 1.00 44.52 C ATOM 1401 NE ARG A 89 9.612 3.864 3.632 1.00 61.43 N ATOM 1402 CZ ARG A 89 9.424 4.401 2.455 1.00 24.54 C ATOM 1403 NH1 ARG A 89 8.224 4.579 1.996 1.00 31.31 N ATOM 1404 NH2 ARG A 89 10.436 4.773 1.744 1.00 11.12 N ATOM 0 H ARG A 89 7.684 0.101 6.766 1.00 73.11 H new ATOM 0 HA ARG A 89 9.007 0.495 4.144 1.00 23.20 H new ATOM 0 HB2 ARG A 89 10.250 1.401 6.759 1.00 24.41 H new ATOM 0 HB3 ARG A 89 10.721 1.826 5.126 1.00 24.41 H new ATOM 0 HG2 ARG A 89 8.184 2.762 6.526 1.00 20.00 H new ATOM 0 HG3 ARG A 89 9.644 3.711 6.329 1.00 20.00 H new ATOM 0 HD2 ARG A 89 7.972 2.629 4.025 1.00 44.52 H new ATOM 0 HD3 ARG A 89 7.839 4.254 4.668 1.00 44.52 H new ATOM 0 HE ARG A 89 10.572 3.743 3.955 1.00 61.43 H new ATOM 0 HH11 ARG A 89 7.418 4.299 2.554 1.00 31.31 H new ATOM 0 HH12 ARG A 89 8.087 4.999 1.077 1.00 31.31 H new ATOM 0 HH21 ARG A 89 11.383 4.648 2.101 1.00 11.12 H new ATOM 0 HH22 ARG A 89 10.288 5.192 0.826 1.00 11.12 H new