USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 321 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 50 TYR OH : rot -124:sc= 0.182 USER MOD Set 1.2: A 52 THR OG1 : rot -28:sc= 0.352 USER MOD Set 1.3: A 63 SER OG : rot 125:sc= 1.53 USER MOD Single : A 27 TYR OH : rot 180:sc= -1.1 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 135:sc= 2.14 USER MOD Single : A 34 ASN : amide:sc= -0.202 K(o=-0.2,f=-2.3) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.131 K(o=-0.13,f=-2!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.341 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 140:sc= 0.435 (180deg=-0.0215) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.373 USER MOD Single : A 57 SER OG : rot 58:sc= 0.826 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 11:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.193 10.954 -18.758 1.00 64.14 N ATOM 409 CA TYR A 27 4.408 10.318 -17.707 1.00 65.31 C ATOM 410 C TYR A 27 4.293 8.816 -17.946 1.00 62.43 C ATOM 411 O TYR A 27 3.734 8.378 -18.950 1.00 21.03 O ATOM 412 CB TYR A 27 3.014 10.943 -17.633 1.00 55.41 C ATOM 413 CG TYR A 27 1.918 9.945 -17.330 1.00 52.13 C ATOM 414 CD1 TYR A 27 1.687 9.513 -16.030 1.00 53.12 C ATOM 415 CD2 TYR A 27 1.116 9.435 -18.343 1.00 71.33 C ATOM 416 CE1 TYR A 27 0.688 8.601 -15.748 1.00 72.12 C ATOM 417 CE2 TYR A 27 0.115 8.524 -18.070 1.00 3.34 C ATOM 418 CZ TYR A 27 -0.096 8.110 -16.771 1.00 0.24 C ATOM 419 OH TYR A 27 -1.092 7.202 -16.495 1.00 43.31 O ATOM 0 HA TYR A 27 4.921 10.478 -16.759 1.00 65.31 H new ATOM 0 HB2 TYR A 27 3.012 11.716 -16.865 1.00 55.41 H new ATOM 0 HB3 TYR A 27 2.795 11.434 -18.581 1.00 55.41 H new ATOM 0 HD1 TYR A 27 2.298 9.896 -15.226 1.00 53.12 H new ATOM 0 HD2 TYR A 27 1.278 9.756 -19.361 1.00 71.33 H new ATOM 0 HE1 TYR A 27 0.522 8.274 -14.732 1.00 72.12 H new ATOM 0 HE2 TYR A 27 -0.500 8.137 -18.869 1.00 3.34 H new ATOM 0 HH TYR A 27 -1.551 6.958 -17.326 1.00 43.31 H new ATOM 429 N GLU A 28 4.827 8.032 -17.014 1.00 4.22 N ATOM 430 CA GLU A 28 4.785 6.579 -17.123 1.00 63.12 C ATOM 431 C GLU A 28 4.042 5.966 -15.939 1.00 53.30 C ATOM 432 O GLU A 28 4.520 5.972 -14.804 1.00 11.15 O ATOM 433 CB GLU A 28 6.202 6.010 -17.199 1.00 74.04 C ATOM 434 CG GLU A 28 6.367 4.924 -18.251 1.00 64.02 C ATOM 435 CD GLU A 28 7.179 3.746 -17.751 1.00 54.04 C ATOM 436 OE1 GLU A 28 6.822 3.183 -16.695 1.00 42.31 O ATOM 437 OE2 GLU A 28 8.173 3.387 -18.416 1.00 73.14 O ATOM 0 H GLU A 28 5.293 8.379 -16.176 1.00 4.22 H new ATOM 0 HA GLU A 28 4.250 6.324 -18.038 1.00 63.12 H new ATOM 0 HB2 GLU A 28 6.899 6.820 -17.413 1.00 74.04 H new ATOM 0 HB3 GLU A 28 6.474 5.605 -16.225 1.00 74.04 H new ATOM 0 HG2 GLU A 28 5.383 4.575 -18.565 1.00 64.02 H new ATOM 0 HG3 GLU A 28 6.851 5.347 -19.131 1.00 64.02 H new ATOM 444 N PRO A 29 2.845 5.424 -16.209 1.00 63.41 N ATOM 445 CA PRO A 29 2.011 4.797 -15.179 1.00 3.01 C ATOM 446 C PRO A 29 2.601 3.485 -14.675 1.00 13.44 C ATOM 447 O PRO A 29 2.934 2.600 -15.462 1.00 22.25 O ATOM 448 CB PRO A 29 0.686 4.544 -15.902 1.00 50.43 C ATOM 449 CG PRO A 29 1.053 4.447 -17.344 1.00 23.44 C ATOM 450 CD PRO A 29 2.214 5.382 -17.538 1.00 34.12 C ATOM 0 HA PRO A 29 1.916 5.425 -14.293 1.00 3.01 H new ATOM 0 HB2 PRO A 29 0.213 3.627 -15.551 1.00 50.43 H new ATOM 0 HB3 PRO A 29 -0.021 5.355 -15.727 1.00 50.43 H new ATOM 0 HG2 PRO A 29 1.326 3.426 -17.610 1.00 23.44 H new ATOM 0 HG3 PRO A 29 0.214 4.729 -17.980 1.00 23.44 H new ATOM 0 HD2 PRO A 29 2.903 5.014 -18.298 1.00 34.12 H new ATOM 0 HD3 PRO A 29 1.885 6.371 -17.858 1.00 34.12 H new ATOM 458 N GLY A 30 2.727 3.365 -13.356 1.00 50.53 N ATOM 459 CA GLY A 30 3.276 2.157 -12.770 1.00 14.24 C ATOM 460 C GLY A 30 4.701 2.343 -12.289 1.00 35.34 C ATOM 461 O GLY A 30 5.450 1.374 -12.152 1.00 65.11 O ATOM 0 H GLY A 30 2.458 4.083 -12.684 1.00 50.53 H new ATOM 0 HA2 GLY A 30 2.651 1.846 -11.933 1.00 14.24 H new ATOM 0 HA3 GLY A 30 3.246 1.354 -13.506 1.00 14.24 H new ATOM 465 N LYS A 31 5.079 3.590 -12.032 1.00 73.23 N ATOM 466 CA LYS A 31 6.425 3.902 -11.563 1.00 51.03 C ATOM 467 C LYS A 31 6.391 4.989 -10.494 1.00 14.51 C ATOM 468 O LYS A 31 5.988 6.121 -10.760 1.00 72.13 O ATOM 469 CB LYS A 31 7.304 4.350 -12.733 1.00 51.04 C ATOM 470 CG LYS A 31 8.564 5.081 -12.303 1.00 11.34 C ATOM 471 CD LYS A 31 9.733 4.767 -13.222 1.00 41.52 C ATOM 472 CE LYS A 31 10.938 4.267 -12.441 1.00 55.31 C ATOM 473 NZ LYS A 31 10.765 2.856 -11.997 1.00 21.13 N ATOM 0 H LYS A 31 4.472 4.403 -12.140 1.00 73.23 H new ATOM 0 HA LYS A 31 6.848 2.998 -11.124 1.00 51.03 H new ATOM 0 HB2 LYS A 31 7.584 3.476 -13.321 1.00 51.04 H new ATOM 0 HB3 LYS A 31 6.722 5.000 -13.386 1.00 51.04 H new ATOM 0 HG2 LYS A 31 8.380 6.155 -12.302 1.00 11.34 H new ATOM 0 HG3 LYS A 31 8.818 4.800 -11.281 1.00 11.34 H new ATOM 0 HD2 LYS A 31 9.432 4.014 -13.950 1.00 41.52 H new ATOM 0 HD3 LYS A 31 10.007 5.661 -13.782 1.00 41.52 H new ATOM 0 HE2 LYS A 31 11.831 4.346 -13.061 1.00 55.31 H new ATOM 0 HE3 LYS A 31 11.097 4.904 -11.571 1.00 55.31 H new ATOM 0 HZ1 LYS A 31 11.608 2.553 -11.468 1.00 21.13 H new ATOM 0 HZ2 LYS A 31 9.928 2.785 -11.384 1.00 21.13 H new ATOM 0 HZ3 LYS A 31 10.639 2.244 -12.828 1.00 21.13 H new ATOM 487 N GLU A 32 6.816 4.636 -9.285 1.00 22.32 N ATOM 488 CA GLU A 32 6.834 5.584 -8.176 1.00 1.33 C ATOM 489 C GLU A 32 7.460 6.908 -8.603 1.00 2.41 C ATOM 490 O GLU A 32 8.395 6.937 -9.403 1.00 12.24 O ATOM 491 CB GLU A 32 7.606 5.000 -6.990 1.00 42.14 C ATOM 492 CG GLU A 32 6.717 4.594 -5.826 1.00 43.04 C ATOM 493 CD GLU A 32 5.701 3.538 -6.210 1.00 11.05 C ATOM 494 OE1 GLU A 32 5.933 2.826 -7.210 1.00 22.30 O ATOM 495 OE2 GLU A 32 4.672 3.422 -5.511 1.00 34.05 O ATOM 0 H GLU A 32 7.152 3.702 -9.048 1.00 22.32 H new ATOM 0 HA GLU A 32 5.804 5.770 -7.873 1.00 1.33 H new ATOM 0 HB2 GLU A 32 8.169 4.130 -7.327 1.00 42.14 H new ATOM 0 HB3 GLU A 32 8.332 5.735 -6.643 1.00 42.14 H new ATOM 0 HG2 GLU A 32 7.338 4.217 -5.013 1.00 43.04 H new ATOM 0 HG3 GLU A 32 6.196 5.473 -5.447 1.00 43.04 H new ATOM 502 N TYR A 33 6.936 8.003 -8.063 1.00 62.34 N ATOM 503 CA TYR A 33 7.441 9.332 -8.389 1.00 3.25 C ATOM 504 C TYR A 33 7.739 10.128 -7.121 1.00 72.11 C ATOM 505 O TYR A 33 6.827 10.551 -6.413 1.00 24.54 O ATOM 506 CB TYR A 33 6.428 10.087 -9.252 1.00 32.53 C ATOM 507 CG TYR A 33 6.313 9.549 -10.660 1.00 62.13 C ATOM 508 CD1 TYR A 33 7.338 9.733 -11.580 1.00 73.12 C ATOM 509 CD2 TYR A 33 5.180 8.859 -11.072 1.00 44.24 C ATOM 510 CE1 TYR A 33 7.238 9.245 -12.869 1.00 30.54 C ATOM 511 CE2 TYR A 33 5.072 8.366 -12.358 1.00 2.23 C ATOM 512 CZ TYR A 33 6.103 8.561 -13.252 1.00 22.01 C ATOM 513 OH TYR A 33 5.998 8.073 -14.534 1.00 12.50 O ATOM 0 H TYR A 33 6.162 7.997 -7.398 1.00 62.34 H new ATOM 0 HA TYR A 33 8.369 9.214 -8.948 1.00 3.25 H new ATOM 0 HB2 TYR A 33 5.450 10.041 -8.773 1.00 32.53 H new ATOM 0 HB3 TYR A 33 6.712 11.138 -9.296 1.00 32.53 H new ATOM 0 HD1 TYR A 33 8.228 10.267 -11.282 1.00 73.12 H new ATOM 0 HD2 TYR A 33 4.370 8.705 -10.375 1.00 44.24 H new ATOM 0 HE1 TYR A 33 8.043 9.398 -13.572 1.00 30.54 H new ATOM 0 HE2 TYR A 33 4.184 7.831 -12.661 1.00 2.23 H new ATOM 0 HH TYR A 33 5.662 7.153 -14.507 1.00 12.50 H new ATOM 523 N ASN A 34 9.023 10.327 -6.844 1.00 51.32 N ATOM 524 CA ASN A 34 9.443 11.072 -5.663 1.00 73.42 C ATOM 525 C ASN A 34 9.292 12.574 -5.884 1.00 34.12 C ATOM 526 O ASN A 34 8.987 13.020 -6.990 1.00 55.24 O ATOM 527 CB ASN A 34 10.896 10.740 -5.316 1.00 24.44 C ATOM 528 CG ASN A 34 11.142 9.246 -5.223 1.00 44.24 C ATOM 529 OD1 ASN A 34 10.203 8.451 -5.217 1.00 4.32 O ATOM 530 ND2 ASN A 34 12.410 8.859 -5.151 1.00 73.33 N ATOM 0 H ASN A 34 9.791 9.983 -7.421 1.00 51.32 H new ATOM 0 HA ASN A 34 8.801 10.779 -4.832 1.00 73.42 H new ATOM 0 HB2 ASN A 34 11.554 11.167 -6.073 1.00 24.44 H new ATOM 0 HB3 ASN A 34 11.156 11.208 -4.366 1.00 24.44 H new ATOM 0 HD21 ASN A 34 12.638 7.867 -5.087 1.00 73.33 H new ATOM 0 HD22 ASN A 34 13.157 9.554 -5.159 1.00 73.33 H new ATOM 537 N GLN A 35 9.509 13.347 -4.825 1.00 1.42 N ATOM 538 CA GLN A 35 9.396 14.798 -4.905 1.00 64.43 C ATOM 539 C GLN A 35 10.457 15.377 -5.836 1.00 65.41 C ATOM 540 O GLN A 35 11.616 14.965 -5.804 1.00 41.13 O ATOM 541 CB GLN A 35 9.529 15.418 -3.512 1.00 75.44 C ATOM 542 CG GLN A 35 10.969 15.576 -3.053 1.00 62.53 C ATOM 543 CD GLN A 35 11.075 16.129 -1.645 1.00 24.54 C ATOM 544 OE1 GLN A 35 11.629 17.208 -1.428 1.00 55.11 O ATOM 545 NE2 GLN A 35 10.543 15.392 -0.678 1.00 21.35 N ATOM 0 H GLN A 35 9.764 12.993 -3.903 1.00 1.42 H new ATOM 0 HA GLN A 35 8.413 15.039 -5.310 1.00 64.43 H new ATOM 0 HB2 GLN A 35 9.046 16.395 -3.511 1.00 75.44 H new ATOM 0 HB3 GLN A 35 8.993 14.797 -2.794 1.00 75.44 H new ATOM 0 HG2 GLN A 35 11.469 14.608 -3.098 1.00 62.53 H new ATOM 0 HG3 GLN A 35 11.495 16.239 -3.740 1.00 62.53 H new ATOM 0 HE21 GLN A 35 10.093 14.504 -0.902 1.00 21.35 H new ATOM 0 HE22 GLN A 35 10.584 15.713 0.289 1.00 21.35 H new ATOM 554 N GLY A 36 10.052 16.335 -6.663 1.00 54.42 N ATOM 555 CA GLY A 36 10.980 16.954 -7.592 1.00 52.23 C ATOM 556 C GLY A 36 10.972 16.285 -8.952 1.00 72.20 C ATOM 557 O GLY A 36 11.398 16.877 -9.945 1.00 14.43 O ATOM 0 H GLY A 36 9.098 16.694 -6.707 1.00 54.42 H new ATOM 0 HA2 GLY A 36 10.725 18.008 -7.707 1.00 52.23 H new ATOM 0 HA3 GLY A 36 11.987 16.913 -7.176 1.00 52.23 H new ATOM 561 N ASP A 37 10.488 15.049 -8.999 1.00 31.32 N ATOM 562 CA ASP A 37 10.427 14.298 -10.248 1.00 61.44 C ATOM 563 C ASP A 37 9.574 15.029 -11.280 1.00 73.15 C ATOM 564 O ASP A 37 8.452 15.444 -10.991 1.00 63.32 O ATOM 565 CB ASP A 37 9.862 12.899 -10.000 1.00 23.13 C ATOM 566 CG ASP A 37 10.829 12.009 -9.243 1.00 1.23 C ATOM 567 OD1 ASP A 37 11.234 12.389 -8.124 1.00 71.04 O ATOM 568 OD2 ASP A 37 11.180 10.933 -9.770 1.00 12.51 O ATOM 0 H ASP A 37 10.132 14.545 -8.187 1.00 31.32 H new ATOM 0 HA ASP A 37 11.441 14.208 -10.639 1.00 61.44 H new ATOM 0 HB2 ASP A 37 8.932 12.981 -9.438 1.00 23.13 H new ATOM 0 HB3 ASP A 37 9.617 12.435 -10.955 1.00 23.13 H new ATOM 573 N ILE A 38 10.115 15.183 -12.484 1.00 55.01 N ATOM 574 CA ILE A 38 9.404 15.864 -13.559 1.00 23.34 C ATOM 575 C ILE A 38 9.183 14.934 -14.747 1.00 40.01 C ATOM 576 O ILE A 38 10.105 14.252 -15.196 1.00 43.13 O ATOM 577 CB ILE A 38 10.168 17.114 -14.035 1.00 2.35 C ATOM 578 CG1 ILE A 38 10.360 18.093 -12.876 1.00 21.31 C ATOM 579 CG2 ILE A 38 9.424 17.783 -15.182 1.00 44.43 C ATOM 580 CD1 ILE A 38 11.180 19.310 -13.242 1.00 40.21 C ATOM 0 H ILE A 38 11.043 14.845 -12.739 1.00 55.01 H new ATOM 0 HA ILE A 38 8.439 16.170 -13.155 1.00 23.34 H new ATOM 0 HB ILE A 38 11.151 16.807 -14.393 1.00 2.35 H new ATOM 0 HG12 ILE A 38 9.382 18.418 -12.520 1.00 21.31 H new ATOM 0 HG13 ILE A 38 10.845 17.574 -12.049 1.00 21.31 H new ATOM 0 HG21 ILE A 38 9.975 18.665 -15.508 1.00 44.43 H new ATOM 0 HG22 ILE A 38 9.333 17.084 -16.013 1.00 44.43 H new ATOM 0 HG23 ILE A 38 8.430 18.080 -14.847 1.00 44.43 H new ATOM 0 HD11 ILE A 38 11.275 19.960 -12.372 1.00 40.21 H new ATOM 0 HD12 ILE A 38 12.171 18.996 -13.570 1.00 40.21 H new ATOM 0 HD13 ILE A 38 10.686 19.853 -14.048 1.00 40.21 H new ATOM 592 N VAL A 39 7.954 14.912 -15.254 1.00 63.33 N ATOM 593 CA VAL A 39 7.612 14.068 -16.392 1.00 11.11 C ATOM 594 C VAL A 39 6.797 14.840 -17.424 1.00 65.51 C ATOM 595 O VAL A 39 6.053 15.758 -17.080 1.00 3.34 O ATOM 596 CB VAL A 39 6.814 12.826 -15.951 1.00 64.44 C ATOM 597 CG1 VAL A 39 7.502 12.139 -14.780 1.00 31.11 C ATOM 598 CG2 VAL A 39 5.387 13.210 -15.592 1.00 21.25 C ATOM 0 H VAL A 39 7.179 15.469 -14.894 1.00 63.33 H new ATOM 0 HA VAL A 39 8.552 13.747 -16.841 1.00 11.11 H new ATOM 0 HB VAL A 39 6.777 12.123 -16.783 1.00 64.44 H new ATOM 0 HG11 VAL A 39 6.925 11.264 -14.481 1.00 31.11 H new ATOM 0 HG12 VAL A 39 8.504 11.829 -15.078 1.00 31.11 H new ATOM 0 HG13 VAL A 39 7.571 12.832 -13.941 1.00 31.11 H new ATOM 0 HG21 VAL A 39 4.838 12.321 -15.283 1.00 21.25 H new ATOM 0 HG22 VAL A 39 5.399 13.931 -14.775 1.00 21.25 H new ATOM 0 HG23 VAL A 39 4.900 13.653 -16.461 1.00 21.25 H new ATOM 608 N GLU A 40 6.945 14.464 -18.690 1.00 35.22 N ATOM 609 CA GLU A 40 6.222 15.122 -19.772 1.00 71.35 C ATOM 610 C GLU A 40 4.899 14.415 -20.052 1.00 53.42 C ATOM 611 O GLU A 40 4.868 13.209 -20.301 1.00 51.13 O ATOM 612 CB GLU A 40 7.076 15.152 -21.041 1.00 31.14 C ATOM 613 CG GLU A 40 6.429 15.900 -22.194 1.00 3.25 C ATOM 614 CD GLU A 40 5.859 14.970 -23.247 1.00 23.33 C ATOM 615 OE1 GLU A 40 6.616 14.567 -24.154 1.00 73.34 O ATOM 616 OE2 GLU A 40 4.656 14.645 -23.164 1.00 51.53 O ATOM 0 H GLU A 40 7.559 13.707 -18.992 1.00 35.22 H new ATOM 0 HA GLU A 40 6.008 16.145 -19.462 1.00 71.35 H new ATOM 0 HB2 GLU A 40 8.036 15.615 -20.812 1.00 31.14 H new ATOM 0 HB3 GLU A 40 7.283 14.128 -21.354 1.00 31.14 H new ATOM 0 HG2 GLU A 40 5.633 16.537 -21.808 1.00 3.25 H new ATOM 0 HG3 GLU A 40 7.167 16.557 -22.656 1.00 3.25 H new ATOM 623 N TYR A 41 3.810 15.173 -20.008 1.00 32.11 N ATOM 624 CA TYR A 41 2.484 14.620 -20.254 1.00 4.44 C ATOM 625 C TYR A 41 1.657 15.554 -21.133 1.00 34.31 C ATOM 626 O TYR A 41 1.396 16.699 -20.767 1.00 53.15 O ATOM 627 CB TYR A 41 1.757 14.373 -18.931 1.00 13.03 C ATOM 628 CG TYR A 41 0.305 13.987 -19.099 1.00 41.13 C ATOM 629 CD1 TYR A 41 -0.681 14.958 -19.230 1.00 34.25 C ATOM 630 CD2 TYR A 41 -0.082 12.653 -19.128 1.00 35.41 C ATOM 631 CE1 TYR A 41 -2.009 14.610 -19.383 1.00 51.41 C ATOM 632 CE2 TYR A 41 -1.407 12.296 -19.283 1.00 72.42 C ATOM 633 CZ TYR A 41 -2.367 13.279 -19.410 1.00 35.25 C ATOM 634 OH TYR A 41 -3.689 12.926 -19.562 1.00 45.14 O ATOM 0 H TYR A 41 3.819 16.172 -19.804 1.00 32.11 H new ATOM 0 HA TYR A 41 2.607 13.672 -20.777 1.00 4.44 H new ATOM 0 HB2 TYR A 41 2.273 13.583 -18.385 1.00 13.03 H new ATOM 0 HB3 TYR A 41 1.816 15.274 -18.320 1.00 13.03 H new ATOM 0 HD1 TYR A 41 -0.404 16.002 -19.212 1.00 34.25 H new ATOM 0 HD2 TYR A 41 0.667 11.881 -19.028 1.00 35.41 H new ATOM 0 HE1 TYR A 41 -2.763 15.377 -19.481 1.00 51.41 H new ATOM 0 HE2 TYR A 41 -1.690 11.254 -19.305 1.00 72.42 H new ATOM 0 HH TYR A 41 -3.769 11.949 -19.561 1.00 45.14 H new ATOM 644 N ASN A 42 1.249 15.055 -22.296 1.00 22.40 N ATOM 645 CA ASN A 42 0.452 15.845 -23.228 1.00 11.43 C ATOM 646 C ASN A 42 1.174 17.134 -23.605 1.00 31.22 C ATOM 647 O ASN A 42 0.544 18.132 -23.952 1.00 71.10 O ATOM 648 CB ASN A 42 -0.912 16.170 -22.617 1.00 45.22 C ATOM 649 CG ASN A 42 -1.992 16.337 -23.668 1.00 14.15 C ATOM 650 OD1 ASN A 42 -1.733 16.207 -24.865 1.00 12.52 O ATOM 651 ND2 ASN A 42 -3.210 16.623 -23.224 1.00 52.44 N ATOM 0 H ASN A 42 1.457 14.109 -22.615 1.00 22.40 H new ATOM 0 HA ASN A 42 0.306 15.255 -24.133 1.00 11.43 H new ATOM 0 HB2 ASN A 42 -1.198 15.374 -21.930 1.00 45.22 H new ATOM 0 HB3 ASN A 42 -0.835 17.085 -22.030 1.00 45.22 H new ATOM 0 HD21 ASN A 42 -3.978 16.744 -23.884 1.00 52.44 H new ATOM 0 HD22 ASN A 42 -3.378 16.721 -22.223 1.00 52.44 H new ATOM 658 N GLY A 43 2.502 17.105 -23.534 1.00 4.14 N ATOM 659 CA GLY A 43 3.288 18.277 -23.870 1.00 60.54 C ATOM 660 C GLY A 43 3.423 19.240 -22.706 1.00 14.21 C ATOM 661 O GLY A 43 3.776 20.404 -22.891 1.00 5.04 O ATOM 0 H GLY A 43 3.047 16.291 -23.250 1.00 4.14 H new ATOM 0 HA2 GLY A 43 4.280 17.964 -24.195 1.00 60.54 H new ATOM 0 HA3 GLY A 43 2.825 18.792 -24.711 1.00 60.54 H new ATOM 665 N LYS A 44 3.138 18.753 -21.503 1.00 32.22 N ATOM 666 CA LYS A 44 3.229 19.577 -20.303 1.00 12.13 C ATOM 667 C LYS A 44 4.239 18.996 -19.319 1.00 63.42 C ATOM 668 O LYS A 44 4.448 17.783 -19.271 1.00 23.34 O ATOM 669 CB LYS A 44 1.857 19.691 -19.634 1.00 0.03 C ATOM 670 CG LYS A 44 1.009 20.828 -20.176 1.00 4.43 C ATOM 671 CD LYS A 44 -0.470 20.478 -20.158 1.00 21.42 C ATOM 672 CE LYS A 44 -1.121 20.738 -21.508 1.00 23.42 C ATOM 673 NZ LYS A 44 -2.574 21.035 -21.375 1.00 22.41 N ATOM 0 H LYS A 44 2.842 17.792 -21.333 1.00 32.22 H new ATOM 0 HA LYS A 44 3.567 20.570 -20.599 1.00 12.13 H new ATOM 0 HB2 LYS A 44 1.319 18.752 -19.766 1.00 0.03 H new ATOM 0 HB3 LYS A 44 1.995 19.831 -18.562 1.00 0.03 H new ATOM 0 HG2 LYS A 44 1.179 21.725 -19.581 1.00 4.43 H new ATOM 0 HG3 LYS A 44 1.317 21.059 -21.196 1.00 4.43 H new ATOM 0 HD2 LYS A 44 -0.593 19.429 -19.889 1.00 21.42 H new ATOM 0 HD3 LYS A 44 -0.975 21.065 -19.391 1.00 21.42 H new ATOM 0 HE2 LYS A 44 -0.622 21.575 -21.996 1.00 23.42 H new ATOM 0 HE3 LYS A 44 -0.985 19.868 -22.150 1.00 23.42 H new ATOM 0 HZ1 LYS A 44 -2.981 21.206 -22.317 1.00 22.41 H new ATOM 0 HZ2 LYS A 44 -3.055 20.226 -20.932 1.00 22.41 H new ATOM 0 HZ3 LYS A 44 -2.703 21.880 -20.783 1.00 22.41 H new ATOM 687 N LEU A 45 4.863 19.869 -18.535 1.00 43.24 N ATOM 688 CA LEU A 45 5.851 19.443 -17.551 1.00 34.33 C ATOM 689 C LEU A 45 5.311 19.600 -16.133 1.00 61.21 C ATOM 690 O LEU A 45 5.115 20.717 -15.653 1.00 71.33 O ATOM 691 CB LEU A 45 7.141 20.252 -17.710 1.00 14.04 C ATOM 692 CG LEU A 45 8.083 19.799 -18.826 1.00 2.43 C ATOM 693 CD1 LEU A 45 9.311 20.694 -18.883 1.00 32.32 C ATOM 694 CD2 LEU A 45 8.488 18.346 -18.626 1.00 60.31 C ATOM 0 H LEU A 45 4.702 20.876 -18.562 1.00 43.24 H new ATOM 0 HA LEU A 45 6.067 18.389 -17.723 1.00 34.33 H new ATOM 0 HB2 LEU A 45 6.874 21.294 -17.888 1.00 14.04 H new ATOM 0 HB3 LEU A 45 7.686 20.219 -16.766 1.00 14.04 H new ATOM 0 HG LEU A 45 7.555 19.880 -19.776 1.00 2.43 H new ATOM 0 HD11 LEU A 45 9.970 20.357 -19.683 1.00 32.32 H new ATOM 0 HD12 LEU A 45 9.003 21.722 -19.075 1.00 32.32 H new ATOM 0 HD13 LEU A 45 9.841 20.646 -17.932 1.00 32.32 H new ATOM 0 HD21 LEU A 45 9.158 18.041 -19.430 1.00 60.31 H new ATOM 0 HD22 LEU A 45 8.997 18.239 -17.668 1.00 60.31 H new ATOM 0 HD23 LEU A 45 7.599 17.716 -18.637 1.00 60.31 H new ATOM 706 N TYR A 46 5.074 18.475 -15.468 1.00 43.31 N ATOM 707 CA TYR A 46 4.555 18.488 -14.105 1.00 62.41 C ATOM 708 C TYR A 46 5.603 17.978 -13.119 1.00 45.44 C ATOM 709 O TYR A 46 6.459 17.166 -13.468 1.00 50.43 O ATOM 710 CB TYR A 46 3.290 17.633 -14.010 1.00 72.52 C ATOM 711 CG TYR A 46 2.180 18.089 -14.930 1.00 74.43 C ATOM 712 CD1 TYR A 46 1.346 19.141 -14.575 1.00 31.21 C ATOM 713 CD2 TYR A 46 1.966 17.466 -16.154 1.00 23.22 C ATOM 714 CE1 TYR A 46 0.329 19.561 -15.412 1.00 75.33 C ATOM 715 CE2 TYR A 46 0.954 17.880 -16.998 1.00 71.52 C ATOM 716 CZ TYR A 46 0.139 18.927 -16.623 1.00 24.24 C ATOM 717 OH TYR A 46 -0.872 19.341 -17.460 1.00 44.04 O ATOM 0 H TYR A 46 5.233 17.543 -15.850 1.00 43.31 H new ATOM 0 HA TYR A 46 4.309 19.518 -13.846 1.00 62.41 H new ATOM 0 HB2 TYR A 46 3.542 16.599 -14.244 1.00 72.52 H new ATOM 0 HB3 TYR A 46 2.928 17.648 -12.982 1.00 72.52 H new ATOM 0 HD1 TYR A 46 1.494 19.640 -13.629 1.00 31.21 H new ATOM 0 HD2 TYR A 46 2.602 16.645 -16.450 1.00 23.22 H new ATOM 0 HE1 TYR A 46 -0.312 20.380 -15.120 1.00 75.33 H new ATOM 0 HE2 TYR A 46 0.802 17.386 -17.946 1.00 71.52 H new ATOM 0 HH TYR A 46 -1.033 20.299 -17.329 1.00 44.04 H new ATOM 727 N LYS A 47 5.527 18.463 -11.884 1.00 15.14 N ATOM 728 CA LYS A 47 6.465 18.057 -10.844 1.00 34.32 C ATOM 729 C LYS A 47 5.725 17.616 -9.585 1.00 71.32 C ATOM 730 O LYS A 47 4.955 18.382 -9.007 1.00 65.32 O ATOM 731 CB LYS A 47 7.419 19.207 -10.512 1.00 14.21 C ATOM 732 CG LYS A 47 8.461 18.850 -9.467 1.00 70.23 C ATOM 733 CD LYS A 47 9.756 19.614 -9.687 1.00 71.04 C ATOM 734 CE LYS A 47 9.831 20.851 -8.806 1.00 11.22 C ATOM 735 NZ LYS A 47 11.099 21.603 -9.011 1.00 32.34 N ATOM 0 H LYS A 47 4.825 19.138 -11.579 1.00 15.14 H new ATOM 0 HA LYS A 47 7.042 17.212 -11.220 1.00 34.32 H new ATOM 0 HB2 LYS A 47 7.925 19.523 -11.424 1.00 14.21 H new ATOM 0 HB3 LYS A 47 6.838 20.059 -10.158 1.00 14.21 H new ATOM 0 HG2 LYS A 47 8.072 19.071 -8.473 1.00 70.23 H new ATOM 0 HG3 LYS A 47 8.659 17.779 -9.501 1.00 70.23 H new ATOM 0 HD2 LYS A 47 10.604 18.963 -9.475 1.00 71.04 H new ATOM 0 HD3 LYS A 47 9.833 19.907 -10.734 1.00 71.04 H new ATOM 0 HE2 LYS A 47 8.984 21.502 -9.022 1.00 11.22 H new ATOM 0 HE3 LYS A 47 9.749 20.557 -7.760 1.00 11.22 H new ATOM 0 HZ1 LYS A 47 11.111 22.439 -8.392 1.00 32.34 H new ATOM 0 HZ2 LYS A 47 11.907 20.990 -8.781 1.00 32.34 H new ATOM 0 HZ3 LYS A 47 11.166 21.906 -10.004 1.00 32.34 H new ATOM 749 N ALA A 48 5.966 16.379 -9.165 1.00 1.14 N ATOM 750 CA ALA A 48 5.326 15.839 -7.973 1.00 2.23 C ATOM 751 C ALA A 48 5.780 16.582 -6.721 1.00 24.22 C ATOM 752 O ALA A 48 6.951 16.529 -6.345 1.00 43.22 O ATOM 753 CB ALA A 48 5.621 14.352 -7.842 1.00 22.35 C ATOM 0 H ALA A 48 6.600 15.732 -9.633 1.00 1.14 H new ATOM 0 HA ALA A 48 4.250 15.977 -8.076 1.00 2.23 H new ATOM 0 HB1 ALA A 48 5.136 13.962 -6.947 1.00 22.35 H new ATOM 0 HB2 ALA A 48 5.241 13.827 -8.718 1.00 22.35 H new ATOM 0 HB3 ALA A 48 6.698 14.200 -7.767 1.00 22.35 H new ATOM 759 N LYS A 49 4.846 17.275 -6.079 1.00 40.03 N ATOM 760 CA LYS A 49 5.149 18.030 -4.869 1.00 24.54 C ATOM 761 C LYS A 49 5.860 17.152 -3.843 1.00 45.51 C ATOM 762 O LYS A 49 6.786 17.597 -3.166 1.00 44.24 O ATOM 763 CB LYS A 49 3.864 18.600 -4.263 1.00 63.34 C ATOM 764 CG LYS A 49 2.998 19.344 -5.265 1.00 61.11 C ATOM 765 CD LYS A 49 2.317 20.546 -4.632 1.00 31.54 C ATOM 766 CE LYS A 49 2.462 21.789 -5.496 1.00 32.43 C ATOM 767 NZ LYS A 49 2.002 23.014 -4.787 1.00 1.25 N ATOM 0 H LYS A 49 3.872 17.329 -6.377 1.00 40.03 H new ATOM 0 HA LYS A 49 5.812 18.852 -5.141 1.00 24.54 H new ATOM 0 HB2 LYS A 49 3.284 17.785 -3.829 1.00 63.34 H new ATOM 0 HB3 LYS A 49 4.125 19.276 -3.448 1.00 63.34 H new ATOM 0 HG2 LYS A 49 3.612 19.673 -6.104 1.00 61.11 H new ATOM 0 HG3 LYS A 49 2.244 18.668 -5.668 1.00 61.11 H new ATOM 0 HD2 LYS A 49 1.260 20.328 -4.481 1.00 31.54 H new ATOM 0 HD3 LYS A 49 2.748 20.733 -3.648 1.00 31.54 H new ATOM 0 HE2 LYS A 49 3.505 21.909 -5.788 1.00 32.43 H new ATOM 0 HE3 LYS A 49 1.887 21.663 -6.413 1.00 32.43 H new ATOM 0 HZ1 LYS A 49 2.647 23.801 -5.000 1.00 1.25 H new ATOM 0 HZ2 LYS A 49 1.042 23.258 -5.103 1.00 1.25 H new ATOM 0 HZ3 LYS A 49 1.995 22.840 -3.762 1.00 1.25 H new ATOM 781 N TYR A 50 5.421 15.902 -3.737 1.00 70.45 N ATOM 782 CA TYR A 50 6.016 14.962 -2.793 1.00 51.34 C ATOM 783 C TYR A 50 5.762 13.523 -3.228 1.00 13.24 C ATOM 784 O TYR A 50 5.148 13.274 -4.266 1.00 22.15 O ATOM 785 CB TYR A 50 5.452 15.191 -1.390 1.00 74.01 C ATOM 786 CG TYR A 50 3.988 15.569 -1.379 1.00 61.44 C ATOM 787 CD1 TYR A 50 3.058 14.841 -2.108 1.00 53.42 C ATOM 788 CD2 TYR A 50 3.537 16.656 -0.640 1.00 53.15 C ATOM 789 CE1 TYR A 50 1.719 15.183 -2.102 1.00 51.31 C ATOM 790 CE2 TYR A 50 2.201 17.005 -0.628 1.00 23.41 C ATOM 791 CZ TYR A 50 1.296 16.266 -1.360 1.00 3.34 C ATOM 792 OH TYR A 50 -0.037 16.611 -1.351 1.00 34.14 O ATOM 0 H TYR A 50 4.657 15.517 -4.292 1.00 70.45 H new ATOM 0 HA TYR A 50 7.092 15.133 -2.776 1.00 51.34 H new ATOM 0 HB2 TYR A 50 5.589 14.285 -0.800 1.00 74.01 H new ATOM 0 HB3 TYR A 50 6.025 15.979 -0.901 1.00 74.01 H new ATOM 0 HD1 TYR A 50 3.386 13.993 -2.690 1.00 53.42 H new ATOM 0 HD2 TYR A 50 4.243 17.237 -0.066 1.00 53.15 H new ATOM 0 HE1 TYR A 50 1.008 14.606 -2.675 1.00 51.31 H new ATOM 0 HE2 TYR A 50 1.867 17.853 -0.048 1.00 23.41 H new ATOM 0 HH TYR A 50 -0.136 17.543 -1.637 1.00 34.14 H new ATOM 802 N TRP A 51 6.238 12.577 -2.426 1.00 4.25 N ATOM 803 CA TRP A 51 6.063 11.160 -2.724 1.00 42.14 C ATOM 804 C TRP A 51 4.602 10.845 -3.029 1.00 33.01 C ATOM 805 O TRP A 51 3.747 10.896 -2.144 1.00 51.02 O ATOM 806 CB TRP A 51 6.548 10.307 -1.552 1.00 15.43 C ATOM 807 CG TRP A 51 7.269 9.065 -1.981 1.00 54.33 C ATOM 808 CD1 TRP A 51 8.538 8.985 -2.480 1.00 73.13 C ATOM 809 CD2 TRP A 51 6.763 7.726 -1.950 1.00 35.03 C ATOM 810 NE1 TRP A 51 8.851 7.676 -2.761 1.00 41.31 N ATOM 811 CE2 TRP A 51 7.779 6.885 -2.444 1.00 32.30 C ATOM 812 CE3 TRP A 51 5.552 7.155 -1.550 1.00 3.41 C ATOM 813 CZ2 TRP A 51 7.619 5.506 -2.550 1.00 22.03 C ATOM 814 CZ3 TRP A 51 5.393 5.786 -1.656 1.00 31.32 C ATOM 815 CH2 TRP A 51 6.422 4.974 -2.152 1.00 31.43 C ATOM 0 H TRP A 51 6.749 12.766 -1.563 1.00 4.25 H new ATOM 0 HA TRP A 51 6.658 10.923 -3.606 1.00 42.14 H new ATOM 0 HB2 TRP A 51 7.210 10.905 -0.926 1.00 15.43 H new ATOM 0 HB3 TRP A 51 5.693 10.028 -0.936 1.00 15.43 H new ATOM 0 HD1 TRP A 51 9.198 9.826 -2.632 1.00 73.13 H new ATOM 0 HE1 TRP A 51 9.738 7.347 -3.143 1.00 41.31 H new ATOM 0 HE3 TRP A 51 4.754 7.773 -1.165 1.00 3.41 H new ATOM 0 HZ2 TRP A 51 8.411 4.879 -2.932 1.00 22.03 H new ATOM 0 HZ3 TRP A 51 4.460 5.335 -1.352 1.00 31.32 H new ATOM 0 HH2 TRP A 51 6.268 3.907 -2.222 1.00 31.43 H new ATOM 826 N THR A 52 4.321 10.519 -4.287 1.00 1.12 N ATOM 827 CA THR A 52 2.964 10.196 -4.708 1.00 3.21 C ATOM 828 C THR A 52 2.964 9.420 -6.020 1.00 53.15 C ATOM 829 O THR A 52 3.880 9.555 -6.833 1.00 35.03 O ATOM 830 CB THR A 52 2.111 11.468 -4.877 1.00 14.02 C ATOM 831 OG1 THR A 52 2.243 12.304 -3.722 1.00 73.30 O ATOM 832 CG2 THR A 52 0.647 11.113 -5.086 1.00 1.23 C ATOM 0 H THR A 52 5.016 10.472 -5.032 1.00 1.12 H new ATOM 0 HA THR A 52 2.529 9.577 -3.924 1.00 3.21 H new ATOM 0 HB THR A 52 2.469 12.004 -5.756 1.00 14.02 H new ATOM 0 HG1 THR A 52 2.450 11.751 -2.940 1.00 73.30 H new ATOM 0 HG21 THR A 52 0.064 12.027 -5.203 1.00 1.23 H new ATOM 0 HG22 THR A 52 0.545 10.501 -5.982 1.00 1.23 H new ATOM 0 HG23 THR A 52 0.281 10.557 -4.223 1.00 1.23 H new ATOM 840 N THR A 53 1.932 8.608 -6.223 1.00 72.21 N ATOM 841 CA THR A 53 1.814 7.809 -7.437 1.00 63.22 C ATOM 842 C THR A 53 0.446 7.990 -8.082 1.00 2.34 C ATOM 843 O THR A 53 -0.563 7.505 -7.568 1.00 34.10 O ATOM 844 CB THR A 53 2.042 6.314 -7.150 1.00 4.45 C ATOM 845 OG1 THR A 53 2.451 6.132 -5.789 1.00 3.54 O ATOM 846 CG2 THR A 53 3.095 5.738 -8.082 1.00 55.10 C ATOM 0 H THR A 53 1.165 8.486 -5.562 1.00 72.21 H new ATOM 0 HA THR A 53 2.585 8.160 -8.123 1.00 63.22 H new ATOM 0 HB THR A 53 1.103 5.788 -7.320 1.00 4.45 H new ATOM 0 HG1 THR A 53 2.592 5.178 -5.615 1.00 3.54 H new ATOM 0 HG21 THR A 53 3.238 4.681 -7.860 1.00 55.10 H new ATOM 0 HG22 THR A 53 2.767 5.850 -9.115 1.00 55.10 H new ATOM 0 HG23 THR A 53 4.036 6.269 -7.940 1.00 55.10 H new ATOM 854 N SER A 54 0.415 8.689 -9.212 1.00 63.54 N ATOM 855 CA SER A 54 -0.831 8.936 -9.927 1.00 21.31 C ATOM 856 C SER A 54 -0.588 9.799 -11.161 1.00 5.42 C ATOM 857 O SER A 54 0.318 10.631 -11.199 1.00 5.42 O ATOM 858 CB SER A 54 -1.845 9.617 -9.005 1.00 11.53 C ATOM 859 OG SER A 54 -1.197 10.271 -7.928 1.00 31.14 O ATOM 0 H SER A 54 1.241 9.095 -9.653 1.00 63.54 H new ATOM 0 HA SER A 54 -1.232 7.976 -10.251 1.00 21.31 H new ATOM 0 HB2 SER A 54 -2.430 10.339 -9.574 1.00 11.53 H new ATOM 0 HB3 SER A 54 -2.543 8.876 -8.617 1.00 11.53 H new ATOM 0 HG SER A 54 -1.867 10.699 -7.355 1.00 31.14 H new ATOM 865 N PRO A 55 -1.419 9.597 -12.195 1.00 74.25 N ATOM 866 CA PRO A 55 -1.315 10.347 -13.450 1.00 73.25 C ATOM 867 C PRO A 55 -1.717 11.809 -13.287 1.00 55.02 C ATOM 868 O PRO A 55 -2.522 12.164 -12.427 1.00 23.02 O ATOM 869 CB PRO A 55 -2.295 9.623 -14.378 1.00 22.42 C ATOM 870 CG PRO A 55 -3.283 8.988 -13.462 1.00 2.31 C ATOM 871 CD PRO A 55 -2.521 8.621 -12.219 1.00 60.23 C ATOM 0 HA PRO A 55 -0.292 10.374 -13.825 1.00 73.25 H new ATOM 0 HB2 PRO A 55 -2.780 10.319 -15.063 1.00 22.42 H new ATOM 0 HB3 PRO A 55 -1.785 8.878 -14.989 1.00 22.42 H new ATOM 0 HG2 PRO A 55 -4.098 9.674 -13.231 1.00 2.31 H new ATOM 0 HG3 PRO A 55 -3.729 8.106 -13.921 1.00 2.31 H new ATOM 0 HD2 PRO A 55 -3.145 8.697 -11.328 1.00 60.23 H new ATOM 0 HD3 PRO A 55 -2.150 7.597 -12.262 1.00 60.23 H new ATOM 879 N PRO A 56 -1.144 12.679 -14.132 1.00 72.23 N ATOM 880 CA PRO A 56 -1.428 14.116 -14.102 1.00 2.14 C ATOM 881 C PRO A 56 -2.843 14.437 -14.575 1.00 60.23 C ATOM 882 O PRO A 56 -3.303 13.911 -15.588 1.00 23.44 O ATOM 883 CB PRO A 56 -0.396 14.703 -15.068 1.00 20.45 C ATOM 884 CG PRO A 56 -0.069 13.586 -15.997 1.00 52.21 C ATOM 885 CD PRO A 56 -0.175 12.326 -15.184 1.00 22.35 C ATOM 0 HA PRO A 56 -1.366 14.522 -13.092 1.00 2.14 H new ATOM 0 HB2 PRO A 56 -0.800 15.560 -15.606 1.00 20.45 H new ATOM 0 HB3 PRO A 56 0.491 15.049 -14.537 1.00 20.45 H new ATOM 0 HG2 PRO A 56 -0.759 13.565 -16.840 1.00 52.21 H new ATOM 0 HG3 PRO A 56 0.934 13.702 -16.408 1.00 52.21 H new ATOM 0 HD2 PRO A 56 -0.524 11.487 -15.786 1.00 22.35 H new ATOM 0 HD3 PRO A 56 0.788 12.037 -14.763 1.00 22.35 H new ATOM 893 N SER A 57 -3.526 15.305 -13.835 1.00 70.15 N ATOM 894 CA SER A 57 -4.889 15.693 -14.177 1.00 4.10 C ATOM 895 C SER A 57 -5.448 16.674 -13.150 1.00 14.33 C ATOM 896 O SER A 57 -5.620 17.858 -13.436 1.00 24.32 O ATOM 897 CB SER A 57 -5.788 14.459 -14.263 1.00 31.12 C ATOM 898 OG SER A 57 -6.006 14.079 -15.611 1.00 62.41 O ATOM 0 H SER A 57 -3.158 15.752 -12.996 1.00 70.15 H new ATOM 0 HA SER A 57 -4.867 16.185 -15.150 1.00 4.10 H new ATOM 0 HB2 SER A 57 -5.330 13.633 -13.719 1.00 31.12 H new ATOM 0 HB3 SER A 57 -6.744 14.667 -13.782 1.00 31.12 H new ATOM 0 HG SER A 57 -5.145 13.899 -16.043 1.00 62.41 H new ATOM 904 N ASP A 58 -5.732 16.169 -11.954 1.00 71.51 N ATOM 905 CA ASP A 58 -6.270 16.999 -10.882 1.00 41.33 C ATOM 906 C ASP A 58 -5.648 16.626 -9.540 1.00 54.33 C ATOM 907 O ASP A 58 -5.806 15.502 -9.062 1.00 52.12 O ATOM 908 CB ASP A 58 -7.792 16.853 -10.812 1.00 74.41 C ATOM 909 CG ASP A 58 -8.481 18.149 -10.436 1.00 23.40 C ATOM 910 OD1 ASP A 58 -8.614 19.028 -11.315 1.00 52.11 O ATOM 911 OD2 ASP A 58 -8.888 18.287 -9.264 1.00 22.33 O ATOM 0 H ASP A 58 -5.599 15.189 -11.703 1.00 71.51 H new ATOM 0 HA ASP A 58 -6.021 18.038 -11.100 1.00 41.33 H new ATOM 0 HB2 ASP A 58 -8.166 16.513 -11.778 1.00 74.41 H new ATOM 0 HB3 ASP A 58 -8.047 16.084 -10.083 1.00 74.41 H new ATOM 916 N ASP A 59 -4.939 17.575 -8.939 1.00 30.22 N ATOM 917 CA ASP A 59 -4.293 17.346 -7.652 1.00 64.21 C ATOM 918 C ASP A 59 -4.983 18.141 -6.548 1.00 25.32 C ATOM 919 O ASP A 59 -4.543 19.225 -6.162 1.00 0.32 O ATOM 920 CB ASP A 59 -2.814 17.729 -7.725 1.00 14.02 C ATOM 921 CG ASP A 59 -2.561 18.885 -8.672 1.00 60.02 C ATOM 922 OD1 ASP A 59 -2.370 18.632 -9.879 1.00 53.13 O ATOM 923 OD2 ASP A 59 -2.554 20.045 -8.205 1.00 13.34 O ATOM 0 H ASP A 59 -4.797 18.510 -9.322 1.00 30.22 H new ATOM 0 HA ASP A 59 -4.375 16.285 -7.416 1.00 64.21 H new ATOM 0 HB2 ASP A 59 -2.461 17.996 -6.729 1.00 14.02 H new ATOM 0 HB3 ASP A 59 -2.234 16.865 -8.048 1.00 14.02 H new ATOM 928 N PRO A 60 -6.091 17.592 -6.027 1.00 65.45 N ATOM 929 CA PRO A 60 -6.865 18.234 -4.961 1.00 63.20 C ATOM 930 C PRO A 60 -6.124 18.240 -3.628 1.00 62.05 C ATOM 931 O PRO A 60 -6.541 18.904 -2.678 1.00 35.21 O ATOM 932 CB PRO A 60 -8.125 17.369 -4.867 1.00 74.40 C ATOM 933 CG PRO A 60 -7.706 16.034 -5.381 1.00 42.23 C ATOM 934 CD PRO A 60 -6.671 16.304 -6.438 1.00 14.40 C ATOM 0 HA PRO A 60 -7.066 19.283 -5.179 1.00 63.20 H new ATOM 0 HB2 PRO A 60 -8.484 17.303 -3.840 1.00 74.40 H new ATOM 0 HB3 PRO A 60 -8.937 17.786 -5.463 1.00 74.40 H new ATOM 0 HG2 PRO A 60 -7.295 15.419 -4.580 1.00 42.23 H new ATOM 0 HG3 PRO A 60 -8.555 15.491 -5.796 1.00 42.23 H new ATOM 0 HD2 PRO A 60 -5.918 15.517 -6.473 1.00 14.40 H new ATOM 0 HD3 PRO A 60 -7.117 16.363 -7.431 1.00 14.40 H new ATOM 942 N TYR A 61 -5.023 17.500 -3.566 1.00 33.14 N ATOM 943 CA TYR A 61 -4.224 17.418 -2.350 1.00 24.55 C ATOM 944 C TYR A 61 -2.859 18.068 -2.549 1.00 54.01 C ATOM 945 O TYR A 61 -2.071 18.188 -1.612 1.00 25.03 O ATOM 946 CB TYR A 61 -4.050 15.959 -1.925 1.00 63.31 C ATOM 947 CG TYR A 61 -4.313 14.970 -3.037 1.00 34.52 C ATOM 948 CD1 TYR A 61 -3.440 14.855 -4.111 1.00 0.41 C ATOM 949 CD2 TYR A 61 -5.434 14.148 -3.012 1.00 61.32 C ATOM 950 CE1 TYR A 61 -3.677 13.952 -5.130 1.00 52.42 C ATOM 951 CE2 TYR A 61 -5.678 13.242 -4.026 1.00 74.24 C ATOM 952 CZ TYR A 61 -4.796 13.148 -5.083 1.00 41.50 C ATOM 953 OH TYR A 61 -5.035 12.247 -6.096 1.00 23.14 O ATOM 0 H TYR A 61 -4.663 16.948 -4.345 1.00 33.14 H new ATOM 0 HA TYR A 61 -4.751 17.958 -1.563 1.00 24.55 H new ATOM 0 HB2 TYR A 61 -3.035 15.816 -1.555 1.00 63.31 H new ATOM 0 HB3 TYR A 61 -4.725 15.748 -1.095 1.00 63.31 H new ATOM 0 HD1 TYR A 61 -2.561 15.482 -4.151 1.00 0.41 H new ATOM 0 HD2 TYR A 61 -6.126 14.219 -2.186 1.00 61.32 H new ATOM 0 HE1 TYR A 61 -2.989 13.877 -5.959 1.00 52.42 H new ATOM 0 HE2 TYR A 61 -6.554 12.611 -3.992 1.00 74.24 H new ATOM 0 HH TYR A 61 -5.864 11.758 -5.910 1.00 23.14 H new ATOM 963 N GLY A 62 -2.585 18.486 -3.781 1.00 74.23 N ATOM 964 CA GLY A 62 -1.314 19.119 -4.084 1.00 55.31 C ATOM 965 C GLY A 62 -0.193 18.114 -4.261 1.00 12.03 C ATOM 966 O GLY A 62 0.871 18.248 -3.656 1.00 33.10 O ATOM 0 H GLY A 62 -3.220 18.398 -4.574 1.00 74.23 H new ATOM 0 HA2 GLY A 62 -1.414 19.711 -4.994 1.00 55.31 H new ATOM 0 HA3 GLY A 62 -1.055 19.810 -3.281 1.00 55.31 H new ATOM 970 N SER A 63 -0.432 17.103 -5.090 1.00 34.43 N ATOM 971 CA SER A 63 0.566 16.067 -5.340 1.00 5.53 C ATOM 972 C SER A 63 1.363 16.375 -6.603 1.00 63.34 C ATOM 973 O SER A 63 2.330 15.685 -6.923 1.00 32.53 O ATOM 974 CB SER A 63 -0.111 14.701 -5.471 1.00 75.41 C ATOM 975 OG SER A 63 -0.624 14.264 -4.224 1.00 40.04 O ATOM 0 H SER A 63 -1.307 16.978 -5.600 1.00 34.43 H new ATOM 0 HA SER A 63 1.253 16.046 -4.494 1.00 5.53 H new ATOM 0 HB2 SER A 63 -0.920 14.761 -6.200 1.00 75.41 H new ATOM 0 HB3 SER A 63 0.605 13.971 -5.849 1.00 75.41 H new ATOM 0 HG SER A 63 -1.579 14.064 -4.315 1.00 40.04 H new ATOM 981 N TRP A 64 0.952 17.418 -7.315 1.00 54.14 N ATOM 982 CA TRP A 64 1.628 17.819 -8.544 1.00 34.30 C ATOM 983 C TRP A 64 1.726 19.336 -8.641 1.00 44.52 C ATOM 984 O TRP A 64 0.971 20.058 -7.989 1.00 73.15 O ATOM 985 CB TRP A 64 0.889 17.262 -9.762 1.00 43.04 C ATOM 986 CG TRP A 64 1.234 15.837 -10.067 1.00 13.53 C ATOM 987 CD1 TRP A 64 0.459 14.738 -9.829 1.00 33.53 C ATOM 988 CD2 TRP A 64 2.443 15.356 -10.665 1.00 1.33 C ATOM 989 NE1 TRP A 64 1.114 13.602 -10.242 1.00 41.53 N ATOM 990 CE2 TRP A 64 2.332 13.955 -10.760 1.00 22.00 C ATOM 991 CE3 TRP A 64 3.606 15.973 -11.130 1.00 75.15 C ATOM 992 CZ2 TRP A 64 3.343 13.163 -11.300 1.00 4.12 C ATOM 993 CZ3 TRP A 64 4.609 15.186 -11.666 1.00 33.51 C ATOM 994 CH2 TRP A 64 4.471 13.794 -11.747 1.00 55.15 C ATOM 0 H TRP A 64 0.154 18.001 -7.063 1.00 54.14 H new ATOM 0 HA TRP A 64 2.638 17.410 -8.524 1.00 34.30 H new ATOM 0 HB2 TRP A 64 -0.185 17.340 -9.593 1.00 43.04 H new ATOM 0 HB3 TRP A 64 1.120 17.878 -10.631 1.00 43.04 H new ATOM 0 HD1 TRP A 64 -0.524 14.758 -9.382 1.00 33.53 H new ATOM 0 HE1 TRP A 64 0.752 12.651 -10.174 1.00 41.53 H new ATOM 0 HE3 TRP A 64 3.720 17.045 -11.072 1.00 75.15 H new ATOM 0 HZ2 TRP A 64 3.240 12.090 -11.363 1.00 4.12 H new ATOM 0 HZ3 TRP A 64 5.513 15.652 -12.028 1.00 33.51 H new ATOM 0 HH2 TRP A 64 5.272 13.207 -12.171 1.00 55.15 H new ATOM 1005 N GLU A 65 2.658 19.815 -9.460 1.00 35.33 N ATOM 1006 CA GLU A 65 2.853 21.248 -9.641 1.00 62.21 C ATOM 1007 C GLU A 65 3.329 21.558 -11.057 1.00 31.20 C ATOM 1008 O GLU A 65 4.441 21.197 -11.443 1.00 34.23 O ATOM 1009 CB GLU A 65 3.864 21.781 -8.623 1.00 21.12 C ATOM 1010 CG GLU A 65 3.618 23.224 -8.219 1.00 61.22 C ATOM 1011 CD GLU A 65 4.674 23.752 -7.268 1.00 23.14 C ATOM 1012 OE1 GLU A 65 5.855 23.815 -7.667 1.00 53.33 O ATOM 1013 OE2 GLU A 65 4.319 24.102 -6.122 1.00 41.22 O ATOM 0 H GLU A 65 3.289 19.231 -10.008 1.00 35.33 H new ATOM 0 HA GLU A 65 1.894 21.742 -9.482 1.00 62.21 H new ATOM 0 HB2 GLU A 65 3.835 21.153 -7.732 1.00 21.12 H new ATOM 0 HB3 GLU A 65 4.867 21.696 -9.041 1.00 21.12 H new ATOM 0 HG2 GLU A 65 3.594 23.848 -9.112 1.00 61.22 H new ATOM 0 HG3 GLU A 65 2.638 23.303 -7.748 1.00 61.22 H new ATOM 1020 N TYR A 66 2.479 22.229 -11.826 1.00 74.32 N ATOM 1021 CA TYR A 66 2.810 22.585 -13.201 1.00 62.33 C ATOM 1022 C TYR A 66 3.873 23.679 -13.239 1.00 12.31 C ATOM 1023 O TYR A 66 3.622 24.820 -12.846 1.00 11.42 O ATOM 1024 CB TYR A 66 1.558 23.050 -13.946 1.00 51.20 C ATOM 1025 CG TYR A 66 1.857 23.798 -15.224 1.00 42.42 C ATOM 1026 CD1 TYR A 66 1.986 23.126 -16.433 1.00 50.22 C ATOM 1027 CD2 TYR A 66 2.007 25.180 -15.225 1.00 30.51 C ATOM 1028 CE1 TYR A 66 2.260 23.806 -17.603 1.00 55.24 C ATOM 1029 CE2 TYR A 66 2.280 25.869 -16.390 1.00 52.12 C ATOM 1030 CZ TYR A 66 2.406 25.177 -17.578 1.00 3.01 C ATOM 1031 OH TYR A 66 2.677 25.859 -18.742 1.00 45.13 O ATOM 0 H TYR A 66 1.556 22.537 -11.521 1.00 74.32 H new ATOM 0 HA TYR A 66 3.209 21.698 -13.693 1.00 62.33 H new ATOM 0 HB2 TYR A 66 0.941 22.182 -14.179 1.00 51.20 H new ATOM 0 HB3 TYR A 66 0.971 23.691 -13.288 1.00 51.20 H new ATOM 0 HD1 TYR A 66 1.870 22.053 -16.458 1.00 50.22 H new ATOM 0 HD2 TYR A 66 1.908 25.725 -14.298 1.00 30.51 H new ATOM 0 HE1 TYR A 66 2.360 23.267 -18.533 1.00 55.24 H new ATOM 0 HE2 TYR A 66 2.394 26.943 -16.372 1.00 52.12 H new ATOM 0 HH TYR A 66 2.564 25.258 -19.507 1.00 45.13 H new ATOM 1041 N LEU A 67 5.061 23.324 -13.715 1.00 41.13 N ATOM 1042 CA LEU A 67 6.164 24.275 -13.807 1.00 35.20 C ATOM 1043 C LEU A 67 6.224 24.908 -15.193 1.00 11.33 C ATOM 1044 O LEU A 67 6.759 26.003 -15.364 1.00 11.32 O ATOM 1045 CB LEU A 67 7.490 23.580 -13.494 1.00 15.34 C ATOM 1046 CG LEU A 67 7.453 22.536 -12.376 1.00 23.52 C ATOM 1047 CD1 LEU A 67 8.779 21.796 -12.293 1.00 24.44 C ATOM 1048 CD2 LEU A 67 7.123 23.194 -11.043 1.00 51.12 C ATOM 0 H LEU A 67 5.286 22.385 -14.043 1.00 41.13 H new ATOM 0 HA LEU A 67 5.992 25.064 -13.075 1.00 35.20 H new ATOM 0 HB2 LEU A 67 7.848 23.097 -14.403 1.00 15.34 H new ATOM 0 HB3 LEU A 67 8.223 24.342 -13.228 1.00 15.34 H new ATOM 0 HG LEU A 67 6.670 21.813 -12.606 1.00 23.52 H new ATOM 0 HD11 LEU A 67 8.734 21.058 -11.492 1.00 24.44 H new ATOM 0 HD12 LEU A 67 8.975 21.293 -13.240 1.00 24.44 H new ATOM 0 HD13 LEU A 67 9.580 22.506 -12.087 1.00 24.44 H new ATOM 0 HD21 LEU A 67 7.101 22.437 -10.259 1.00 51.12 H new ATOM 0 HD22 LEU A 67 7.883 23.939 -10.807 1.00 51.12 H new ATOM 0 HD23 LEU A 67 6.149 23.678 -11.108 1.00 51.12 H new ATOM 1060 N GLY A 68 5.670 24.211 -16.181 1.00 21.43 N ATOM 1061 CA GLY A 68 5.669 24.722 -17.539 1.00 11.10 C ATOM 1062 C GLY A 68 5.285 23.665 -18.556 1.00 3.10 C ATOM 1063 O GLY A 68 4.820 22.586 -18.192 1.00 53.32 O ATOM 0 H GLY A 68 5.222 23.302 -16.065 1.00 21.43 H new ATOM 0 HA2 GLY A 68 4.974 25.558 -17.609 1.00 11.10 H new ATOM 0 HA3 GLY A 68 6.659 25.110 -17.779 1.00 11.10 H new ATOM 1067 N GLU A 69 5.477 23.978 -19.833 1.00 55.04 N ATOM 1068 CA GLU A 69 5.144 23.046 -20.905 1.00 42.14 C ATOM 1069 C GLU A 69 6.408 22.493 -21.557 1.00 62.03 C ATOM 1070 O GLU A 69 7.460 23.131 -21.538 1.00 2.12 O ATOM 1071 CB GLU A 69 4.274 23.736 -21.958 1.00 41.40 C ATOM 1072 CG GLU A 69 2.932 23.058 -22.179 1.00 72.40 C ATOM 1073 CD GLU A 69 1.765 23.909 -21.720 1.00 61.44 C ATOM 1074 OE1 GLU A 69 1.706 24.233 -20.516 1.00 23.34 O ATOM 1075 OE2 GLU A 69 0.911 24.251 -22.565 1.00 13.04 O ATOM 0 H GLU A 69 5.861 24.868 -20.151 1.00 55.04 H new ATOM 0 HA GLU A 69 4.587 22.216 -20.471 1.00 42.14 H new ATOM 0 HB2 GLU A 69 4.104 24.769 -21.656 1.00 41.40 H new ATOM 0 HB3 GLU A 69 4.817 23.765 -22.903 1.00 41.40 H new ATOM 0 HG2 GLU A 69 2.815 22.829 -23.238 1.00 72.40 H new ATOM 0 HG3 GLU A 69 2.917 22.108 -21.644 1.00 72.40 H new ATOM 1082 N ALA A 70 6.295 21.300 -22.134 1.00 43.34 N ATOM 1083 CA ALA A 70 7.427 20.661 -22.793 1.00 10.40 C ATOM 1084 C ALA A 70 8.089 21.608 -23.789 1.00 55.32 C ATOM 1085 O ALA A 70 9.306 21.785 -23.774 1.00 44.54 O ATOM 1086 CB ALA A 70 6.979 19.386 -23.491 1.00 11.13 C ATOM 0 H ALA A 70 5.431 20.758 -22.158 1.00 43.34 H new ATOM 0 HA ALA A 70 8.163 20.406 -22.031 1.00 10.40 H new ATOM 0 HB1 ALA A 70 7.834 18.919 -23.979 1.00 11.13 H new ATOM 0 HB2 ALA A 70 6.559 18.698 -22.757 1.00 11.13 H new ATOM 0 HB3 ALA A 70 6.222 19.627 -24.237 1.00 11.13 H new