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 Single : A 27 TYR OH : rot 180:sc= -0.746 USER MOD Single : A 31 LYS NZ :NH3+ -150:sc= -0.171 (180deg=-0.792) USER MOD Single : A 33 TYR OH : rot 132:sc= 1.99 USER MOD Single : A 34 ASN : amide:sc= -0.386 K(o=-0.39,f=-2.8) 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= -0.0635 X(o=-0.063,f=-0.4) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -29:sc= 0.157 USER MOD Single : A 53 THR OG1 : rot 42:sc= 1.1 USER MOD Single : A 54 SER OG : rot 64:sc= 0.53 USER MOD Single : A 57 SER OG : rot 61:sc= 0.465 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 83:sc= 0.184 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.791 11.297 -19.132 1.00 12.42 N ATOM 409 CA TYR A 27 4.362 10.638 -17.904 1.00 54.04 C ATOM 410 C TYR A 27 4.323 9.122 -18.083 1.00 63.35 C ATOM 411 O TYR A 27 3.711 8.615 -19.021 1.00 52.40 O ATOM 412 CB TYR A 27 2.984 11.148 -17.480 1.00 70.12 C ATOM 413 CG TYR A 27 1.931 10.065 -17.414 1.00 74.13 C ATOM 414 CD1 TYR A 27 1.794 9.269 -16.284 1.00 65.03 C ATOM 415 CD2 TYR A 27 1.073 9.837 -18.484 1.00 73.14 C ATOM 416 CE1 TYR A 27 0.833 8.278 -16.220 1.00 24.40 C ATOM 417 CE2 TYR A 27 0.110 8.849 -18.429 1.00 4.33 C ATOM 418 CZ TYR A 27 -0.006 8.072 -17.294 1.00 42.31 C ATOM 419 OH TYR A 27 -0.964 7.087 -17.234 1.00 52.31 O ATOM 0 HA TYR A 27 5.085 10.875 -17.124 1.00 54.04 H new ATOM 0 HB2 TYR A 27 3.067 11.623 -16.502 1.00 70.12 H new ATOM 0 HB3 TYR A 27 2.659 11.917 -18.181 1.00 70.12 H new ATOM 0 HD1 TYR A 27 2.450 9.427 -15.441 1.00 65.03 H new ATOM 0 HD2 TYR A 27 1.161 10.443 -19.374 1.00 73.14 H new ATOM 0 HE1 TYR A 27 0.740 7.668 -15.333 1.00 24.40 H new ATOM 0 HE2 TYR A 27 -0.549 8.685 -19.269 1.00 4.33 H new ATOM 0 HH TYR A 27 -1.472 7.073 -18.072 1.00 52.31 H new ATOM 429 N GLU A 28 4.982 8.409 -17.176 1.00 45.01 N ATOM 430 CA GLU A 28 5.023 6.952 -17.234 1.00 25.12 C ATOM 431 C GLU A 28 4.285 6.340 -16.047 1.00 32.12 C ATOM 432 O GLU A 28 4.772 6.335 -14.915 1.00 45.33 O ATOM 433 CB GLU A 28 6.472 6.462 -17.255 1.00 14.40 C ATOM 434 CG GLU A 28 6.707 5.304 -18.211 1.00 71.03 C ATOM 435 CD GLU A 28 7.570 4.213 -17.604 1.00 12.43 C ATOM 436 OE1 GLU A 28 8.691 4.525 -17.153 1.00 32.04 O ATOM 437 OE2 GLU A 28 7.121 3.047 -17.582 1.00 42.00 O ATOM 0 H GLU A 28 5.494 8.815 -16.393 1.00 45.01 H new ATOM 0 HA GLU A 28 4.526 6.636 -18.151 1.00 25.12 H new ATOM 0 HB2 GLU A 28 7.123 7.290 -17.533 1.00 14.40 H new ATOM 0 HB3 GLU A 28 6.758 6.156 -16.249 1.00 14.40 H new ATOM 0 HG2 GLU A 28 5.747 4.881 -18.506 1.00 71.03 H new ATOM 0 HG3 GLU A 28 7.183 5.677 -19.118 1.00 71.03 H new ATOM 444 N PRO A 29 3.081 5.811 -16.308 1.00 2.42 N ATOM 445 CA PRO A 29 2.249 5.187 -15.275 1.00 34.04 C ATOM 446 C PRO A 29 2.831 3.865 -14.783 1.00 44.13 C ATOM 447 O PRO A 29 3.154 2.983 -15.578 1.00 45.11 O ATOM 448 CB PRO A 29 0.915 4.951 -15.988 1.00 34.52 C ATOM 449 CG PRO A 29 1.269 4.858 -17.432 1.00 55.21 C ATOM 450 CD PRO A 29 2.437 5.782 -17.632 1.00 75.22 C ATOM 0 HA PRO A 29 2.168 5.811 -14.385 1.00 34.04 H new ATOM 0 HB2 PRO A 29 0.435 4.037 -15.638 1.00 34.52 H new ATOM 0 HB3 PRO A 29 0.217 5.768 -15.803 1.00 34.52 H new ATOM 0 HG2 PRO A 29 1.529 3.835 -17.705 1.00 55.21 H new ATOM 0 HG3 PRO A 29 0.428 5.151 -18.060 1.00 55.21 H new ATOM 0 HD2 PRO A 29 3.115 5.411 -18.401 1.00 75.22 H new ATOM 0 HD3 PRO A 29 2.114 6.775 -17.944 1.00 75.22 H new ATOM 458 N GLY A 30 2.961 3.735 -13.467 1.00 23.44 N ATOM 459 CA GLY A 30 3.503 2.518 -12.892 1.00 21.35 C ATOM 460 C GLY A 30 4.950 2.673 -12.466 1.00 33.53 C ATOM 461 O GLY A 30 5.682 1.689 -12.356 1.00 52.03 O ATOM 0 H GLY A 30 2.701 4.451 -12.788 1.00 23.44 H new ATOM 0 HA2 GLY A 30 2.903 2.228 -12.030 1.00 21.35 H new ATOM 0 HA3 GLY A 30 3.426 1.710 -13.620 1.00 21.35 H new ATOM 465 N LYS A 31 5.365 3.912 -12.227 1.00 31.13 N ATOM 466 CA LYS A 31 6.734 4.194 -11.811 1.00 24.42 C ATOM 467 C LYS A 31 6.762 5.239 -10.700 1.00 1.43 C ATOM 468 O LYS A 31 6.325 6.373 -10.892 1.00 54.04 O ATOM 469 CB LYS A 31 7.561 4.680 -13.003 1.00 33.12 C ATOM 470 CG LYS A 31 8.916 5.247 -12.614 1.00 3.41 C ATOM 471 CD LYS A 31 9.950 5.018 -13.702 1.00 60.44 C ATOM 472 CE LYS A 31 11.066 4.101 -13.226 1.00 71.41 C ATOM 473 NZ LYS A 31 11.734 4.629 -12.004 1.00 61.53 N ATOM 0 H LYS A 31 4.773 4.738 -12.314 1.00 31.13 H new ATOM 0 HA LYS A 31 7.168 3.270 -11.427 1.00 24.42 H new ATOM 0 HB2 LYS A 31 7.709 3.850 -13.694 1.00 33.12 H new ATOM 0 HB3 LYS A 31 6.997 5.444 -13.538 1.00 33.12 H new ATOM 0 HG2 LYS A 31 8.822 6.315 -12.420 1.00 3.41 H new ATOM 0 HG3 LYS A 31 9.253 4.783 -11.687 1.00 3.41 H new ATOM 0 HD2 LYS A 31 9.468 4.582 -14.577 1.00 60.44 H new ATOM 0 HD3 LYS A 31 10.371 5.974 -14.013 1.00 60.44 H new ATOM 0 HE2 LYS A 31 10.659 3.111 -13.019 1.00 71.41 H new ATOM 0 HE3 LYS A 31 11.803 3.983 -14.020 1.00 71.41 H new ATOM 0 HZ1 LYS A 31 12.728 4.324 -11.992 1.00 61.53 H new ATOM 0 HZ2 LYS A 31 11.691 5.668 -12.006 1.00 61.53 H new ATOM 0 HZ3 LYS A 31 11.250 4.264 -11.159 1.00 61.53 H new ATOM 487 N GLU A 32 7.278 4.849 -9.539 1.00 13.25 N ATOM 488 CA GLU A 32 7.362 5.754 -8.398 1.00 15.11 C ATOM 489 C GLU A 32 7.943 7.102 -8.815 1.00 10.33 C ATOM 490 O GLU A 32 8.897 7.166 -9.590 1.00 54.34 O ATOM 491 CB GLU A 32 8.221 5.137 -7.292 1.00 41.50 C ATOM 492 CG GLU A 32 7.414 4.630 -6.107 1.00 43.13 C ATOM 493 CD GLU A 32 7.854 3.254 -5.648 1.00 53.42 C ATOM 494 OE1 GLU A 32 7.450 2.258 -6.284 1.00 53.35 O ATOM 495 OE2 GLU A 32 8.603 3.173 -4.653 1.00 34.54 O ATOM 0 H GLU A 32 7.644 3.913 -9.363 1.00 13.25 H new ATOM 0 HA GLU A 32 6.353 5.914 -8.018 1.00 15.11 H new ATOM 0 HB2 GLU A 32 8.797 4.311 -7.709 1.00 41.50 H new ATOM 0 HB3 GLU A 32 8.937 5.880 -6.942 1.00 41.50 H new ATOM 0 HG2 GLU A 32 7.510 5.333 -5.279 1.00 43.13 H new ATOM 0 HG3 GLU A 32 6.359 4.598 -6.378 1.00 43.13 H new ATOM 502 N TYR A 33 7.359 8.176 -8.296 1.00 62.04 N ATOM 503 CA TYR A 33 7.815 9.524 -8.616 1.00 14.44 C ATOM 504 C TYR A 33 8.134 10.306 -7.346 1.00 63.14 C ATOM 505 O TYR A 33 7.235 10.714 -6.612 1.00 12.42 O ATOM 506 CB TYR A 33 6.754 10.264 -9.432 1.00 32.23 C ATOM 507 CG TYR A 33 6.633 9.772 -10.856 1.00 43.13 C ATOM 508 CD1 TYR A 33 7.655 9.984 -11.774 1.00 45.13 C ATOM 509 CD2 TYR A 33 5.498 9.096 -11.285 1.00 31.24 C ATOM 510 CE1 TYR A 33 7.548 9.537 -13.077 1.00 43.22 C ATOM 511 CE2 TYR A 33 5.384 8.644 -12.585 1.00 11.44 C ATOM 512 CZ TYR A 33 6.411 8.868 -13.477 1.00 0.20 C ATOM 513 OH TYR A 33 6.302 8.421 -14.774 1.00 33.03 O ATOM 0 H TYR A 33 6.569 8.140 -7.652 1.00 62.04 H new ATOM 0 HA TYR A 33 8.726 9.441 -9.209 1.00 14.44 H new ATOM 0 HB2 TYR A 33 5.789 10.159 -8.937 1.00 32.23 H new ATOM 0 HB3 TYR A 33 6.993 11.328 -9.443 1.00 32.23 H new ATOM 0 HD1 TYR A 33 8.548 10.507 -11.464 1.00 45.13 H new ATOM 0 HD2 TYR A 33 4.690 8.921 -10.590 1.00 31.24 H new ATOM 0 HE1 TYR A 33 8.351 9.711 -13.778 1.00 43.22 H new ATOM 0 HE2 TYR A 33 4.495 8.118 -12.901 1.00 11.44 H new ATOM 0 HH TYR A 33 6.005 7.487 -14.774 1.00 33.03 H new ATOM 523 N ASN A 34 9.423 10.514 -7.095 1.00 34.44 N ATOM 524 CA ASN A 34 9.863 11.248 -5.914 1.00 34.45 C ATOM 525 C ASN A 34 9.773 12.754 -6.144 1.00 55.11 C ATOM 526 O ASN A 34 9.711 13.214 -7.284 1.00 33.32 O ATOM 527 CB ASN A 34 11.299 10.861 -5.552 1.00 1.20 C ATOM 528 CG ASN A 34 11.541 9.368 -5.669 1.00 62.31 C ATOM 529 OD1 ASN A 34 10.614 8.567 -5.557 1.00 31.21 O ATOM 530 ND2 ASN A 34 12.794 8.990 -5.895 1.00 14.13 N ATOM 0 H ASN A 34 10.180 10.185 -7.693 1.00 34.44 H new ATOM 0 HA ASN A 34 9.203 10.985 -5.087 1.00 34.45 H new ATOM 0 HB2 ASN A 34 11.991 11.391 -6.206 1.00 1.20 H new ATOM 0 HB3 ASN A 34 11.513 11.183 -4.533 1.00 1.20 H new ATOM 0 HD21 ASN A 34 13.020 7.999 -5.983 1.00 14.13 H new ATOM 0 HD22 ASN A 34 13.530 9.691 -5.981 1.00 14.13 H new ATOM 537 N GLN A 35 9.768 13.515 -5.055 1.00 13.44 N ATOM 538 CA GLN A 35 9.685 14.967 -5.139 1.00 1.20 C ATOM 539 C GLN A 35 10.743 15.518 -6.088 1.00 60.11 C ATOM 540 O GLN A 35 11.907 15.122 -6.035 1.00 15.11 O ATOM 541 CB GLN A 35 9.854 15.590 -3.752 1.00 22.10 C ATOM 542 CG GLN A 35 11.288 15.575 -3.248 1.00 64.24 C ATOM 543 CD GLN A 35 11.437 16.237 -1.893 1.00 31.43 C ATOM 544 OE1 GLN A 35 11.942 17.355 -1.787 1.00 10.11 O ATOM 545 NE2 GLN A 35 10.999 15.548 -0.846 1.00 3.13 N ATOM 0 H GLN A 35 9.820 13.150 -4.104 1.00 13.44 H new ATOM 0 HA GLN A 35 8.701 15.227 -5.529 1.00 1.20 H new ATOM 0 HB2 GLN A 35 9.498 16.620 -3.780 1.00 22.10 H new ATOM 0 HB3 GLN A 35 9.223 15.054 -3.043 1.00 22.10 H new ATOM 0 HG2 GLN A 35 11.636 14.544 -3.185 1.00 64.24 H new ATOM 0 HG3 GLN A 35 11.928 16.084 -3.969 1.00 64.24 H new ATOM 0 HE21 GLN A 35 10.587 14.624 -0.979 1.00 3.13 H new ATOM 0 HE22 GLN A 35 11.074 15.942 0.092 1.00 3.13 H new ATOM 554 N GLY A 36 10.331 16.436 -6.958 1.00 60.32 N ATOM 555 CA GLY A 36 11.257 17.026 -7.908 1.00 42.22 C ATOM 556 C GLY A 36 11.135 16.417 -9.291 1.00 23.21 C ATOM 557 O GLY A 36 11.486 17.048 -10.287 1.00 54.23 O ATOM 0 H GLY A 36 9.373 16.781 -7.022 1.00 60.32 H new ATOM 0 HA2 GLY A 36 11.075 18.099 -7.969 1.00 42.22 H new ATOM 0 HA3 GLY A 36 12.277 16.896 -7.546 1.00 42.22 H new ATOM 561 N ASP A 37 10.640 15.186 -9.351 1.00 51.41 N ATOM 562 CA ASP A 37 10.474 14.490 -10.622 1.00 23.12 C ATOM 563 C ASP A 37 9.554 15.273 -11.554 1.00 1.32 C ATOM 564 O ASP A 37 8.493 15.745 -11.143 1.00 33.23 O ATOM 565 CB ASP A 37 9.912 13.087 -10.390 1.00 14.54 C ATOM 566 CG ASP A 37 11.001 12.062 -10.138 1.00 1.31 C ATOM 567 OD1 ASP A 37 12.132 12.265 -10.625 1.00 42.32 O ATOM 568 OD2 ASP A 37 10.720 11.058 -9.452 1.00 34.15 O ATOM 0 H ASP A 37 10.347 14.649 -8.535 1.00 51.41 H new ATOM 0 HA ASP A 37 11.453 14.407 -11.093 1.00 23.12 H new ATOM 0 HB2 ASP A 37 9.232 13.107 -9.538 1.00 14.54 H new ATOM 0 HB3 ASP A 37 9.327 12.785 -11.258 1.00 14.54 H new ATOM 573 N ILE A 38 9.967 15.407 -12.810 1.00 22.33 N ATOM 574 CA ILE A 38 9.180 16.132 -13.799 1.00 24.01 C ATOM 575 C ILE A 38 8.950 15.286 -15.046 1.00 52.45 C ATOM 576 O ILE A 38 9.854 14.595 -15.516 1.00 60.31 O ATOM 577 CB ILE A 38 9.863 17.451 -14.206 1.00 23.11 C ATOM 578 CG1 ILE A 38 10.037 18.358 -12.985 1.00 43.41 C ATOM 579 CG2 ILE A 38 9.055 18.156 -15.285 1.00 12.43 C ATOM 580 CD1 ILE A 38 11.460 18.830 -12.781 1.00 14.44 C ATOM 0 H ILE A 38 10.842 15.023 -13.166 1.00 22.33 H new ATOM 0 HA ILE A 38 8.220 16.358 -13.334 1.00 24.01 H new ATOM 0 HB ILE A 38 10.849 17.223 -14.610 1.00 23.11 H new ATOM 0 HG12 ILE A 38 9.387 19.226 -13.092 1.00 43.41 H new ATOM 0 HG13 ILE A 38 9.709 17.822 -12.094 1.00 43.41 H new ATOM 0 HG21 ILE A 38 9.551 19.086 -15.562 1.00 12.43 H new ATOM 0 HG22 ILE A 38 8.978 17.512 -16.161 1.00 12.43 H new ATOM 0 HG23 ILE A 38 8.057 18.376 -14.907 1.00 12.43 H new ATOM 0 HD11 ILE A 38 11.509 19.468 -11.898 1.00 14.44 H new ATOM 0 HD12 ILE A 38 12.113 17.968 -12.642 1.00 14.44 H new ATOM 0 HD13 ILE A 38 11.785 19.394 -13.655 1.00 14.44 H new ATOM 592 N VAL A 39 7.735 15.346 -15.580 1.00 1.42 N ATOM 593 CA VAL A 39 7.386 14.587 -16.775 1.00 11.41 C ATOM 594 C VAL A 39 6.410 15.362 -17.654 1.00 21.42 C ATOM 595 O VAL A 39 5.620 16.167 -17.159 1.00 74.31 O ATOM 596 CB VAL A 39 6.764 13.225 -16.415 1.00 71.30 C ATOM 597 CG1 VAL A 39 7.626 12.499 -15.393 1.00 54.31 C ATOM 598 CG2 VAL A 39 5.346 13.408 -15.894 1.00 51.33 C ATOM 0 H VAL A 39 6.975 15.913 -15.204 1.00 1.42 H new ATOM 0 HA VAL A 39 8.313 14.421 -17.324 1.00 11.41 H new ATOM 0 HB VAL A 39 6.719 12.615 -17.317 1.00 71.30 H new ATOM 0 HG11 VAL A 39 7.171 11.539 -15.150 1.00 54.31 H new ATOM 0 HG12 VAL A 39 8.621 12.335 -15.807 1.00 54.31 H new ATOM 0 HG13 VAL A 39 7.704 13.102 -14.489 1.00 54.31 H new ATOM 0 HG21 VAL A 39 4.922 12.435 -15.644 1.00 51.33 H new ATOM 0 HG22 VAL A 39 5.364 14.036 -15.003 1.00 51.33 H new ATOM 0 HG23 VAL A 39 4.735 13.884 -16.661 1.00 51.33 H new ATOM 608 N GLU A 40 6.469 15.114 -18.958 1.00 32.31 N ATOM 609 CA GLU A 40 5.591 15.790 -19.905 1.00 1.34 C ATOM 610 C GLU A 40 4.258 15.057 -20.028 1.00 42.53 C ATOM 611 O GLU A 40 4.206 13.829 -19.976 1.00 34.15 O ATOM 612 CB GLU A 40 6.261 15.887 -21.277 1.00 1.31 C ATOM 613 CG GLU A 40 5.339 16.408 -22.368 1.00 35.50 C ATOM 614 CD GLU A 40 6.067 16.655 -23.676 1.00 11.33 C ATOM 615 OE1 GLU A 40 7.313 16.743 -23.655 1.00 44.41 O ATOM 616 OE2 GLU A 40 5.390 16.760 -24.720 1.00 1.51 O ATOM 0 H GLU A 40 7.116 14.450 -19.383 1.00 32.31 H new ATOM 0 HA GLU A 40 5.400 16.796 -19.531 1.00 1.34 H new ATOM 0 HB2 GLU A 40 7.129 16.542 -21.203 1.00 1.31 H new ATOM 0 HB3 GLU A 40 6.629 14.902 -21.563 1.00 1.31 H new ATOM 0 HG2 GLU A 40 4.535 15.690 -22.533 1.00 35.50 H new ATOM 0 HG3 GLU A 40 4.874 17.336 -22.034 1.00 35.50 H new ATOM 623 N TYR A 41 3.182 15.820 -20.191 1.00 74.13 N ATOM 624 CA TYR A 41 1.849 15.245 -20.319 1.00 24.42 C ATOM 625 C TYR A 41 0.999 16.051 -21.296 1.00 71.04 C ATOM 626 O TYR A 41 0.617 17.186 -21.014 1.00 11.14 O ATOM 627 CB TYR A 41 1.162 15.190 -18.954 1.00 31.53 C ATOM 628 CG TYR A 41 -0.094 14.348 -18.941 1.00 64.22 C ATOM 629 CD1 TYR A 41 -0.026 12.963 -19.031 1.00 43.22 C ATOM 630 CD2 TYR A 41 -1.349 14.938 -18.840 1.00 54.05 C ATOM 631 CE1 TYR A 41 -1.171 12.190 -19.021 1.00 64.22 C ATOM 632 CE2 TYR A 41 -2.499 14.172 -18.828 1.00 62.42 C ATOM 633 CZ TYR A 41 -2.405 12.799 -18.919 1.00 71.40 C ATOM 634 OH TYR A 41 -3.548 12.034 -18.908 1.00 14.03 O ATOM 0 H TYR A 41 3.208 16.839 -20.238 1.00 74.13 H new ATOM 0 HA TYR A 41 1.954 14.232 -20.707 1.00 24.42 H new ATOM 0 HB2 TYR A 41 1.863 14.793 -18.220 1.00 31.53 H new ATOM 0 HB3 TYR A 41 0.913 16.204 -18.641 1.00 31.53 H new ATOM 0 HD1 TYR A 41 0.938 12.483 -19.110 1.00 43.22 H new ATOM 0 HD2 TYR A 41 -1.426 16.013 -18.770 1.00 54.05 H new ATOM 0 HE1 TYR A 41 -1.101 11.115 -19.093 1.00 64.22 H new ATOM 0 HE2 TYR A 41 -3.466 14.646 -18.748 1.00 62.42 H new ATOM 0 HH TYR A 41 -4.331 12.618 -18.830 1.00 14.03 H new ATOM 644 N ASN A 42 0.707 15.454 -22.447 1.00 60.40 N ATOM 645 CA ASN A 42 -0.098 16.115 -23.468 1.00 64.52 C ATOM 646 C ASN A 42 0.502 17.467 -23.843 1.00 24.23 C ATOM 647 O ASN A 42 -0.217 18.400 -24.199 1.00 13.13 O ATOM 648 CB ASN A 42 -1.533 16.302 -22.973 1.00 15.44 C ATOM 649 CG ASN A 42 -2.559 15.824 -23.984 1.00 2.13 C ATOM 650 OD1 ASN A 42 -2.353 15.932 -25.192 1.00 14.43 O ATOM 651 ND2 ASN A 42 -3.672 15.292 -23.491 1.00 44.10 N ATOM 0 H ASN A 42 1.016 14.514 -22.696 1.00 60.40 H new ATOM 0 HA ASN A 42 -0.106 15.482 -24.355 1.00 64.52 H new ATOM 0 HB2 ASN A 42 -1.666 15.757 -22.038 1.00 15.44 H new ATOM 0 HB3 ASN A 42 -1.705 17.356 -22.755 1.00 15.44 H new ATOM 0 HD21 ASN A 42 -4.398 14.953 -24.122 1.00 44.10 H new ATOM 0 HD22 ASN A 42 -3.800 15.222 -22.481 1.00 44.10 H new ATOM 658 N GLY A 43 1.825 17.565 -23.759 1.00 55.44 N ATOM 659 CA GLY A 43 2.500 18.806 -24.093 1.00 52.15 C ATOM 660 C GLY A 43 2.621 19.738 -22.904 1.00 30.35 C ATOM 661 O GLY A 43 2.880 20.931 -23.064 1.00 43.42 O ATOM 0 H GLY A 43 2.442 16.807 -23.466 1.00 55.44 H new ATOM 0 HA2 GLY A 43 3.495 18.583 -24.478 1.00 52.15 H new ATOM 0 HA3 GLY A 43 1.955 19.309 -24.891 1.00 52.15 H new ATOM 665 N LYS A 44 2.431 19.195 -21.706 1.00 35.31 N ATOM 666 CA LYS A 44 2.520 19.984 -20.484 1.00 71.44 C ATOM 667 C LYS A 44 3.762 19.608 -19.682 1.00 61.51 C ATOM 668 O LYS A 44 4.568 18.784 -20.117 1.00 25.45 O ATOM 669 CB LYS A 44 1.267 19.781 -19.629 1.00 61.12 C ATOM 670 CG LYS A 44 0.730 21.066 -19.023 1.00 11.14 C ATOM 671 CD LYS A 44 -0.657 21.393 -19.549 1.00 12.05 C ATOM 672 CE LYS A 44 -1.282 22.553 -18.789 1.00 64.11 C ATOM 673 NZ LYS A 44 -2.760 22.604 -18.970 1.00 72.11 N ATOM 0 H LYS A 44 2.214 18.210 -21.556 1.00 35.31 H new ATOM 0 HA LYS A 44 2.595 21.035 -20.765 1.00 71.44 H new ATOM 0 HB2 LYS A 44 0.489 19.325 -20.242 1.00 61.12 H new ATOM 0 HB3 LYS A 44 1.494 19.078 -18.827 1.00 61.12 H new ATOM 0 HG2 LYS A 44 0.695 20.971 -17.938 1.00 11.14 H new ATOM 0 HG3 LYS A 44 1.409 21.888 -19.250 1.00 11.14 H new ATOM 0 HD2 LYS A 44 -0.596 21.641 -20.609 1.00 12.05 H new ATOM 0 HD3 LYS A 44 -1.296 20.514 -19.464 1.00 12.05 H new ATOM 0 HE2 LYS A 44 -1.049 22.459 -17.728 1.00 64.11 H new ATOM 0 HE3 LYS A 44 -0.842 23.490 -19.131 1.00 64.11 H new ATOM 0 HZ1 LYS A 44 -3.148 23.408 -18.436 1.00 72.11 H new ATOM 0 HZ2 LYS A 44 -2.982 22.719 -19.979 1.00 72.11 H new ATOM 0 HZ3 LYS A 44 -3.183 21.721 -18.621 1.00 72.11 H new ATOM 687 N LEU A 45 3.911 20.216 -18.510 1.00 41.22 N ATOM 688 CA LEU A 45 5.054 19.943 -17.647 1.00 24.22 C ATOM 689 C LEU A 45 4.655 20.017 -16.176 1.00 2.05 C ATOM 690 O LEU A 45 4.341 21.090 -15.661 1.00 24.13 O ATOM 691 CB LEU A 45 6.182 20.936 -17.931 1.00 41.42 C ATOM 692 CG LEU A 45 7.044 20.639 -19.159 1.00 31.44 C ATOM 693 CD1 LEU A 45 8.099 21.719 -19.344 1.00 11.13 C ATOM 694 CD2 LEU A 45 7.696 19.270 -19.033 1.00 33.13 C ATOM 0 H LEU A 45 3.254 20.901 -18.136 1.00 41.22 H new ATOM 0 HA LEU A 45 5.405 18.933 -17.860 1.00 24.22 H new ATOM 0 HB2 LEU A 45 5.745 21.927 -18.050 1.00 41.42 H new ATOM 0 HB3 LEU A 45 6.832 20.977 -17.057 1.00 41.42 H new ATOM 0 HG LEU A 45 6.401 20.634 -20.039 1.00 31.44 H new ATOM 0 HD11 LEU A 45 8.703 21.491 -20.222 1.00 11.13 H new ATOM 0 HD12 LEU A 45 7.612 22.684 -19.479 1.00 11.13 H new ATOM 0 HD13 LEU A 45 8.740 21.756 -18.463 1.00 11.13 H new ATOM 0 HD21 LEU A 45 8.306 19.075 -19.915 1.00 33.13 H new ATOM 0 HD22 LEU A 45 8.326 19.248 -18.144 1.00 33.13 H new ATOM 0 HD23 LEU A 45 6.924 18.505 -18.949 1.00 33.13 H new ATOM 706 N TYR A 46 4.672 18.871 -15.505 1.00 55.14 N ATOM 707 CA TYR A 46 4.312 18.806 -14.094 1.00 74.40 C ATOM 708 C TYR A 46 5.501 18.354 -13.249 1.00 10.31 C ATOM 709 O TYR A 46 6.396 17.661 -13.734 1.00 43.21 O ATOM 710 CB TYR A 46 3.135 17.851 -13.889 1.00 40.52 C ATOM 711 CG TYR A 46 1.888 18.258 -14.642 1.00 30.12 C ATOM 712 CD1 TYR A 46 0.945 19.096 -14.060 1.00 20.02 C ATOM 713 CD2 TYR A 46 1.653 17.805 -15.934 1.00 21.14 C ATOM 714 CE1 TYR A 46 -0.197 19.470 -14.742 1.00 71.13 C ATOM 715 CE2 TYR A 46 0.515 18.175 -16.625 1.00 11.11 C ATOM 716 CZ TYR A 46 -0.406 19.008 -16.025 1.00 22.34 C ATOM 717 OH TYR A 46 -1.541 19.377 -16.709 1.00 45.13 O ATOM 0 H TYR A 46 4.931 17.974 -15.916 1.00 55.14 H new ATOM 0 HA TYR A 46 4.020 19.806 -13.774 1.00 74.40 H new ATOM 0 HB2 TYR A 46 3.430 16.850 -14.205 1.00 40.52 H new ATOM 0 HB3 TYR A 46 2.905 17.794 -12.825 1.00 40.52 H new ATOM 0 HD1 TYR A 46 1.107 19.462 -13.057 1.00 20.02 H new ATOM 0 HD2 TYR A 46 2.372 17.152 -16.407 1.00 21.14 H new ATOM 0 HE1 TYR A 46 -0.921 20.120 -14.274 1.00 71.13 H new ATOM 0 HE2 TYR A 46 0.348 17.814 -17.629 1.00 11.11 H new ATOM 0 HH TYR A 46 -1.534 18.967 -17.599 1.00 45.13 H new ATOM 727 N LYS A 47 5.501 18.750 -11.981 1.00 1.01 N ATOM 728 CA LYS A 47 6.576 18.386 -11.066 1.00 63.01 C ATOM 729 C LYS A 47 6.014 17.849 -9.754 1.00 32.42 C ATOM 730 O LYS A 47 5.302 18.552 -9.038 1.00 1.24 O ATOM 731 CB LYS A 47 7.472 19.596 -10.791 1.00 40.53 C ATOM 732 CG LYS A 47 8.482 19.366 -9.681 1.00 44.12 C ATOM 733 CD LYS A 47 9.787 20.095 -9.954 1.00 50.20 C ATOM 734 CE LYS A 47 9.945 21.312 -9.056 1.00 21.24 C ATOM 735 NZ LYS A 47 10.920 22.289 -9.613 1.00 22.33 N ATOM 0 H LYS A 47 4.768 19.323 -11.563 1.00 1.01 H new ATOM 0 HA LYS A 47 7.169 17.602 -11.536 1.00 63.01 H new ATOM 0 HB2 LYS A 47 8.004 19.859 -11.706 1.00 40.53 H new ATOM 0 HB3 LYS A 47 6.846 20.449 -10.530 1.00 40.53 H new ATOM 0 HG2 LYS A 47 8.066 19.706 -8.733 1.00 44.12 H new ATOM 0 HG3 LYS A 47 8.675 18.298 -9.579 1.00 44.12 H new ATOM 0 HD2 LYS A 47 10.624 19.415 -9.797 1.00 50.20 H new ATOM 0 HD3 LYS A 47 9.820 20.406 -10.998 1.00 50.20 H new ATOM 0 HE2 LYS A 47 8.977 21.797 -8.928 1.00 21.24 H new ATOM 0 HE3 LYS A 47 10.275 20.993 -8.067 1.00 21.24 H new ATOM 0 HZ1 LYS A 47 10.999 23.104 -8.972 1.00 22.33 H new ATOM 0 HZ2 LYS A 47 11.850 21.834 -9.711 1.00 22.33 H new ATOM 0 HZ3 LYS A 47 10.593 22.613 -10.546 1.00 22.33 H new ATOM 749 N ALA A 48 6.341 16.598 -9.443 1.00 1.42 N ATOM 750 CA ALA A 48 5.872 15.968 -8.215 1.00 12.21 C ATOM 751 C ALA A 48 6.357 16.731 -6.987 1.00 4.43 C ATOM 752 O ALA A 48 7.557 16.812 -6.728 1.00 44.24 O ATOM 753 CB ALA A 48 6.333 14.520 -8.156 1.00 10.24 C ATOM 0 H ALA A 48 6.929 16.001 -10.025 1.00 1.42 H new ATOM 0 HA ALA A 48 4.782 15.991 -8.217 1.00 12.21 H new ATOM 0 HB1 ALA A 48 5.976 14.062 -7.234 1.00 10.24 H new ATOM 0 HB2 ALA A 48 5.932 13.975 -9.011 1.00 10.24 H new ATOM 0 HB3 ALA A 48 7.422 14.484 -8.181 1.00 10.24 H new ATOM 759 N LYS A 49 5.416 17.289 -6.234 1.00 2.44 N ATOM 760 CA LYS A 49 5.746 18.045 -5.032 1.00 25.04 C ATOM 761 C LYS A 49 6.399 17.147 -3.986 1.00 11.22 C ATOM 762 O LYS A 49 7.442 17.487 -3.425 1.00 55.40 O ATOM 763 CB LYS A 49 4.487 18.692 -4.449 1.00 22.24 C ATOM 764 CG LYS A 49 3.819 19.680 -5.390 1.00 23.41 C ATOM 765 CD LYS A 49 2.475 20.140 -4.852 1.00 23.22 C ATOM 766 CE LYS A 49 2.088 21.501 -5.409 1.00 42.13 C ATOM 767 NZ LYS A 49 1.413 22.348 -4.387 1.00 10.13 N ATOM 0 H LYS A 49 4.418 17.232 -6.435 1.00 2.44 H new ATOM 0 HA LYS A 49 6.454 18.826 -5.308 1.00 25.04 H new ATOM 0 HB2 LYS A 49 3.773 17.910 -4.191 1.00 22.24 H new ATOM 0 HB3 LYS A 49 4.748 19.204 -3.523 1.00 22.24 H new ATOM 0 HG2 LYS A 49 4.469 20.543 -5.534 1.00 23.41 H new ATOM 0 HG3 LYS A 49 3.682 19.217 -6.367 1.00 23.41 H new ATOM 0 HD2 LYS A 49 1.709 19.409 -5.110 1.00 23.22 H new ATOM 0 HD3 LYS A 49 2.515 20.189 -3.764 1.00 23.22 H new ATOM 0 HE2 LYS A 49 2.980 22.012 -5.772 1.00 42.13 H new ATOM 0 HE3 LYS A 49 1.426 21.368 -6.265 1.00 42.13 H new ATOM 0 HZ1 LYS A 49 1.165 23.267 -4.806 1.00 10.13 H new ATOM 0 HZ2 LYS A 49 0.548 21.873 -4.059 1.00 10.13 H new ATOM 0 HZ3 LYS A 49 2.054 22.496 -3.581 1.00 10.13 H new ATOM 781 N TYR A 50 5.781 15.999 -3.729 1.00 73.34 N ATOM 782 CA TYR A 50 6.303 15.053 -2.750 1.00 13.43 C ATOM 783 C TYR A 50 6.127 13.616 -3.235 1.00 24.44 C ATOM 784 O TYR A 50 5.502 13.370 -4.266 1.00 1.33 O ATOM 785 CB TYR A 50 5.600 15.239 -1.405 1.00 52.05 C ATOM 786 CG TYR A 50 4.205 14.657 -1.365 1.00 33.15 C ATOM 787 CD1 TYR A 50 3.197 15.162 -2.177 1.00 71.01 C ATOM 788 CD2 TYR A 50 3.895 13.603 -0.514 1.00 25.14 C ATOM 789 CE1 TYR A 50 1.921 14.634 -2.143 1.00 12.13 C ATOM 790 CE2 TYR A 50 2.622 13.068 -0.475 1.00 25.23 C ATOM 791 CZ TYR A 50 1.639 13.586 -1.291 1.00 4.21 C ATOM 792 OH TYR A 50 0.369 13.057 -1.253 1.00 51.21 O ATOM 0 H TYR A 50 4.918 15.701 -4.185 1.00 73.34 H new ATOM 0 HA TYR A 50 7.368 15.248 -2.625 1.00 13.43 H new ATOM 0 HB2 TYR A 50 6.201 14.774 -0.623 1.00 52.05 H new ATOM 0 HB3 TYR A 50 5.547 16.303 -1.176 1.00 52.05 H new ATOM 0 HD1 TYR A 50 3.415 15.981 -2.846 1.00 71.01 H new ATOM 0 HD2 TYR A 50 4.662 13.195 0.128 1.00 25.14 H new ATOM 0 HE1 TYR A 50 1.148 15.039 -2.780 1.00 12.13 H new ATOM 0 HE2 TYR A 50 2.398 12.248 0.191 1.00 25.23 H new ATOM 0 HH TYR A 50 0.339 12.325 -0.602 1.00 51.21 H new ATOM 802 N TRP A 51 6.682 12.674 -2.482 1.00 61.12 N ATOM 803 CA TRP A 51 6.586 11.261 -2.832 1.00 55.14 C ATOM 804 C TRP A 51 5.140 10.865 -3.109 1.00 22.41 C ATOM 805 O TRP A 51 4.298 10.883 -2.211 1.00 42.31 O ATOM 806 CB TRP A 51 7.160 10.396 -1.709 1.00 22.14 C ATOM 807 CG TRP A 51 7.922 9.206 -2.206 1.00 12.12 C ATOM 808 CD1 TRP A 51 9.163 9.206 -2.777 1.00 44.52 C ATOM 809 CD2 TRP A 51 7.492 7.840 -2.177 1.00 73.22 C ATOM 810 NE1 TRP A 51 9.530 7.924 -3.105 1.00 52.45 N ATOM 811 CE2 TRP A 51 8.523 7.067 -2.747 1.00 23.41 C ATOM 812 CE3 TRP A 51 6.339 7.194 -1.724 1.00 65.04 C ATOM 813 CZ2 TRP A 51 8.432 5.683 -2.875 1.00 2.20 C ATOM 814 CZ3 TRP A 51 6.250 5.821 -1.852 1.00 71.03 C ATOM 815 CH2 TRP A 51 7.292 5.077 -2.423 1.00 45.24 C ATOM 0 H TRP A 51 7.203 12.862 -1.626 1.00 61.12 H new ATOM 0 HA TRP A 51 7.167 11.097 -3.740 1.00 55.14 H new ATOM 0 HB2 TRP A 51 7.817 11.006 -1.090 1.00 22.14 H new ATOM 0 HB3 TRP A 51 6.345 10.056 -1.070 1.00 22.14 H new ATOM 0 HD1 TRP A 51 9.767 10.085 -2.946 1.00 44.52 H new ATOM 0 HE1 TRP A 51 10.410 7.654 -3.544 1.00 52.45 H new ATOM 0 HE3 TRP A 51 5.531 7.758 -1.281 1.00 65.04 H new ATOM 0 HZ2 TRP A 51 9.233 5.109 -3.316 1.00 2.20 H new ATOM 0 HZ3 TRP A 51 5.362 5.312 -1.506 1.00 71.03 H new ATOM 0 HH2 TRP A 51 7.193 4.005 -2.508 1.00 45.24 H new ATOM 826 N THR A 52 4.858 10.507 -4.358 1.00 21.34 N ATOM 827 CA THR A 52 3.513 10.108 -4.752 1.00 54.33 C ATOM 828 C THR A 52 3.534 9.318 -6.056 1.00 13.11 C ATOM 829 O THR A 52 4.429 9.490 -6.885 1.00 24.45 O ATOM 830 CB THR A 52 2.591 11.330 -4.921 1.00 21.23 C ATOM 831 OG1 THR A 52 2.717 12.199 -3.790 1.00 74.42 O ATOM 832 CG2 THR A 52 1.141 10.896 -5.074 1.00 2.11 C ATOM 0 H THR A 52 5.543 10.485 -5.113 1.00 21.34 H new ATOM 0 HA THR A 52 3.124 9.476 -3.953 1.00 54.33 H new ATOM 0 HB THR A 52 2.892 11.863 -5.823 1.00 21.23 H new ATOM 0 HG1 THR A 52 2.959 11.673 -2.999 1.00 74.42 H new ATOM 0 HG21 THR A 52 0.508 11.776 -5.192 1.00 2.11 H new ATOM 0 HG22 THR A 52 1.043 10.258 -5.952 1.00 2.11 H new ATOM 0 HG23 THR A 52 0.831 10.343 -4.187 1.00 2.11 H new ATOM 840 N THR A 53 2.543 8.450 -6.233 1.00 11.12 N ATOM 841 CA THR A 53 2.448 7.633 -7.436 1.00 33.12 C ATOM 842 C THR A 53 1.062 7.734 -8.062 1.00 34.35 C ATOM 843 O THR A 53 0.090 7.196 -7.530 1.00 44.33 O ATOM 844 CB THR A 53 2.757 6.154 -7.136 1.00 72.11 C ATOM 845 OG1 THR A 53 1.730 5.597 -6.308 1.00 72.51 O ATOM 846 CG2 THR A 53 4.106 6.012 -6.447 1.00 32.14 C ATOM 0 H THR A 53 1.794 8.295 -5.558 1.00 11.12 H new ATOM 0 HA THR A 53 3.189 8.017 -8.138 1.00 33.12 H new ATOM 0 HB THR A 53 2.792 5.614 -8.082 1.00 72.11 H new ATOM 0 HG1 THR A 53 0.855 5.911 -6.617 1.00 72.51 H new ATOM 0 HG21 THR A 53 4.302 4.959 -6.245 1.00 32.14 H new ATOM 0 HG22 THR A 53 4.888 6.410 -7.093 1.00 32.14 H new ATOM 0 HG23 THR A 53 4.095 6.565 -5.508 1.00 32.14 H new ATOM 854 N SER A 54 0.977 8.425 -9.193 1.00 71.05 N ATOM 855 CA SER A 54 -0.292 8.599 -9.890 1.00 70.12 C ATOM 856 C SER A 54 -0.129 9.524 -11.093 1.00 33.12 C ATOM 857 O SER A 54 0.729 10.406 -11.119 1.00 73.41 O ATOM 858 CB SER A 54 -1.348 9.164 -8.938 1.00 61.13 C ATOM 859 OG SER A 54 -2.280 8.166 -8.560 1.00 54.00 O ATOM 0 H SER A 54 1.772 8.874 -9.647 1.00 71.05 H new ATOM 0 HA SER A 54 -0.619 7.622 -10.246 1.00 70.12 H new ATOM 0 HB2 SER A 54 -0.862 9.568 -8.050 1.00 61.13 H new ATOM 0 HB3 SER A 54 -1.871 9.991 -9.419 1.00 61.13 H new ATOM 0 HG SER A 54 -1.821 7.465 -8.052 1.00 54.00 H new ATOM 865 N PRO A 55 -0.974 9.318 -12.115 1.00 25.23 N ATOM 866 CA PRO A 55 -0.945 10.123 -13.340 1.00 74.21 C ATOM 867 C PRO A 55 -1.421 11.552 -13.106 1.00 33.22 C ATOM 868 O PRO A 55 -2.179 11.836 -12.179 1.00 11.13 O ATOM 869 CB PRO A 55 -1.908 9.384 -14.272 1.00 1.13 C ATOM 870 CG PRO A 55 -2.837 8.659 -13.360 1.00 12.12 C ATOM 871 CD PRO A 55 -2.022 8.285 -12.152 1.00 42.33 C ATOM 0 HA PRO A 55 0.064 10.222 -13.739 1.00 74.21 H new ATOM 0 HB2 PRO A 55 -2.447 10.079 -14.916 1.00 1.13 H new ATOM 0 HB3 PRO A 55 -1.375 8.693 -14.925 1.00 1.13 H new ATOM 0 HG2 PRO A 55 -3.682 9.289 -13.081 1.00 12.12 H new ATOM 0 HG3 PRO A 55 -3.247 7.773 -13.844 1.00 12.12 H new ATOM 0 HD2 PRO A 55 -2.624 8.291 -11.243 1.00 42.33 H new ATOM 0 HD3 PRO A 55 -1.598 7.285 -12.247 1.00 42.33 H new ATOM 879 N PRO A 56 -0.967 12.476 -13.966 1.00 11.10 N ATOM 880 CA PRO A 56 -1.335 13.892 -13.874 1.00 61.23 C ATOM 881 C PRO A 56 -2.797 14.135 -14.232 1.00 61.22 C ATOM 882 O PRO A 56 -3.298 13.611 -15.227 1.00 63.21 O ATOM 883 CB PRO A 56 -0.415 14.564 -14.896 1.00 23.11 C ATOM 884 CG PRO A 56 -0.091 13.492 -15.879 1.00 4.12 C ATOM 885 CD PRO A 56 -0.060 12.209 -15.095 1.00 42.34 C ATOM 0 HA PRO A 56 -1.223 14.278 -12.861 1.00 61.23 H new ATOM 0 HB2 PRO A 56 -0.909 15.407 -15.379 1.00 23.11 H new ATOM 0 HB3 PRO A 56 0.487 14.952 -14.422 1.00 23.11 H new ATOM 0 HG2 PRO A 56 -0.840 13.448 -16.670 1.00 4.12 H new ATOM 0 HG3 PRO A 56 0.869 13.680 -16.359 1.00 4.12 H new ATOM 0 HD2 PRO A 56 -0.401 11.364 -15.693 1.00 42.34 H new ATOM 0 HD3 PRO A 56 0.947 11.971 -14.753 1.00 42.34 H new ATOM 893 N SER A 57 -3.476 14.933 -13.414 1.00 63.23 N ATOM 894 CA SER A 57 -4.882 15.244 -13.644 1.00 3.11 C ATOM 895 C SER A 57 -5.429 16.137 -12.534 1.00 43.31 C ATOM 896 O SER A 57 -5.722 17.313 -12.756 1.00 35.25 O ATOM 897 CB SER A 57 -5.704 13.956 -13.727 1.00 53.32 C ATOM 898 OG SER A 57 -6.084 13.680 -15.065 1.00 63.22 O ATOM 0 H SER A 57 -3.076 15.376 -12.587 1.00 63.23 H new ATOM 0 HA SER A 57 -4.960 15.779 -14.590 1.00 3.11 H new ATOM 0 HB2 SER A 57 -5.122 13.123 -13.331 1.00 53.32 H new ATOM 0 HB3 SER A 57 -6.594 14.048 -13.104 1.00 53.32 H new ATOM 0 HG SER A 57 -5.282 13.556 -15.614 1.00 63.22 H new ATOM 904 N ASP A 58 -5.564 15.571 -11.340 1.00 41.42 N ATOM 905 CA ASP A 58 -6.075 16.315 -10.194 1.00 72.00 C ATOM 906 C ASP A 58 -5.308 15.953 -8.926 1.00 65.15 C ATOM 907 O ASP A 58 -5.338 14.808 -8.476 1.00 52.25 O ATOM 908 CB ASP A 58 -7.567 16.036 -10.000 1.00 55.14 C ATOM 909 CG ASP A 58 -8.269 17.142 -9.241 1.00 21.32 C ATOM 910 OD1 ASP A 58 -7.661 18.219 -9.062 1.00 2.44 O ATOM 911 OD2 ASP A 58 -9.427 16.933 -8.824 1.00 21.41 O ATOM 0 H ASP A 58 -5.327 14.599 -11.140 1.00 41.42 H new ATOM 0 HA ASP A 58 -5.936 17.378 -10.391 1.00 72.00 H new ATOM 0 HB2 ASP A 58 -8.040 15.911 -10.974 1.00 55.14 H new ATOM 0 HB3 ASP A 58 -7.691 15.096 -9.463 1.00 55.14 H new ATOM 916 N ASP A 59 -4.622 16.937 -8.355 1.00 43.32 N ATOM 917 CA ASP A 59 -3.848 16.722 -7.138 1.00 61.43 C ATOM 918 C ASP A 59 -4.493 17.431 -5.951 1.00 53.11 C ATOM 919 O ASP A 59 -4.103 18.534 -5.568 1.00 60.42 O ATOM 920 CB ASP A 59 -2.413 17.220 -7.327 1.00 51.12 C ATOM 921 CG ASP A 59 -2.330 18.398 -8.278 1.00 33.01 C ATOM 922 OD1 ASP A 59 -2.464 19.549 -7.811 1.00 74.52 O ATOM 923 OD2 ASP A 59 -2.129 18.169 -9.489 1.00 2.54 O ATOM 0 H ASP A 59 -4.586 17.891 -8.715 1.00 43.32 H new ATOM 0 HA ASP A 59 -3.830 15.652 -6.932 1.00 61.43 H new ATOM 0 HB2 ASP A 59 -2.001 17.508 -6.360 1.00 51.12 H new ATOM 0 HB3 ASP A 59 -1.796 16.406 -7.707 1.00 51.12 H new ATOM 928 N PRO A 60 -5.504 16.784 -5.355 1.00 62.10 N ATOM 929 CA PRO A 60 -6.226 17.334 -4.203 1.00 70.11 C ATOM 930 C PRO A 60 -5.369 17.360 -2.941 1.00 3.21 C ATOM 931 O PRO A 60 -5.727 17.996 -1.950 1.00 1.24 O ATOM 932 CB PRO A 60 -7.403 16.371 -4.030 1.00 22.11 C ATOM 933 CG PRO A 60 -6.935 15.089 -4.624 1.00 34.25 C ATOM 934 CD PRO A 60 -6.022 15.465 -5.757 1.00 43.35 C ATOM 0 HA PRO A 60 -6.525 18.370 -4.365 1.00 70.11 H new ATOM 0 HB2 PRO A 60 -7.663 16.248 -2.979 1.00 22.11 H new ATOM 0 HB3 PRO A 60 -8.294 16.740 -4.537 1.00 22.11 H new ATOM 0 HG2 PRO A 60 -6.410 14.485 -3.884 1.00 34.25 H new ATOM 0 HG3 PRO A 60 -7.776 14.495 -4.982 1.00 34.25 H new ATOM 0 HD2 PRO A 60 -5.219 14.739 -5.883 1.00 43.35 H new ATOM 0 HD3 PRO A 60 -6.558 15.516 -6.705 1.00 43.35 H new ATOM 942 N TYR A 61 -4.237 16.667 -2.986 1.00 3.43 N ATOM 943 CA TYR A 61 -3.331 16.609 -1.845 1.00 32.40 C ATOM 944 C TYR A 61 -2.016 17.316 -2.158 1.00 62.53 C ATOM 945 O TYR A 61 -1.147 17.446 -1.297 1.00 4.02 O ATOM 946 CB TYR A 61 -3.061 15.156 -1.455 1.00 74.20 C ATOM 947 CG TYR A 61 -3.284 14.173 -2.582 1.00 45.42 C ATOM 948 CD1 TYR A 61 -2.454 14.163 -3.696 1.00 71.53 C ATOM 949 CD2 TYR A 61 -4.327 13.257 -2.535 1.00 42.32 C ATOM 950 CE1 TYR A 61 -2.654 13.269 -4.729 1.00 15.32 C ATOM 951 CE2 TYR A 61 -4.535 12.358 -3.563 1.00 41.43 C ATOM 952 CZ TYR A 61 -3.696 12.368 -4.659 1.00 5.45 C ATOM 953 OH TYR A 61 -3.901 11.475 -5.685 1.00 25.32 O ATOM 0 H TYR A 61 -3.925 16.138 -3.800 1.00 3.43 H new ATOM 0 HA TYR A 61 -3.808 17.120 -1.008 1.00 32.40 H new ATOM 0 HB2 TYR A 61 -2.032 15.068 -1.106 1.00 74.20 H new ATOM 0 HB3 TYR A 61 -3.706 14.888 -0.618 1.00 74.20 H new ATOM 0 HD1 TYR A 61 -1.637 14.867 -3.755 1.00 71.53 H new ATOM 0 HD2 TYR A 61 -4.987 13.247 -1.680 1.00 42.32 H new ATOM 0 HE1 TYR A 61 -1.998 13.275 -5.587 1.00 15.32 H new ATOM 0 HE2 TYR A 61 -5.350 11.651 -3.509 1.00 41.43 H new ATOM 0 HH TYR A 61 -4.675 10.911 -5.478 1.00 25.32 H new ATOM 963 N GLY A 62 -1.878 17.773 -3.400 1.00 65.31 N ATOM 964 CA GLY A 62 -0.667 18.463 -3.806 1.00 12.14 C ATOM 965 C GLY A 62 0.453 17.506 -4.162 1.00 52.31 C ATOM 966 O GLY A 62 1.578 17.650 -3.684 1.00 22.45 O ATOM 0 H GLY A 62 -2.583 17.678 -4.131 1.00 65.31 H new ATOM 0 HA2 GLY A 62 -0.885 19.098 -4.665 1.00 12.14 H new ATOM 0 HA3 GLY A 62 -0.338 19.119 -3.000 1.00 12.14 H new ATOM 970 N SER A 63 0.145 16.524 -5.005 1.00 63.52 N ATOM 971 CA SER A 63 1.134 15.537 -5.420 1.00 13.23 C ATOM 972 C SER A 63 1.897 16.015 -6.652 1.00 24.12 C ATOM 973 O SER A 63 2.962 15.492 -6.978 1.00 0.52 O ATOM 974 CB SER A 63 0.455 14.197 -5.715 1.00 64.33 C ATOM 975 OG SER A 63 -0.379 14.290 -6.857 1.00 54.41 O ATOM 0 H SER A 63 -0.781 16.392 -5.413 1.00 63.52 H new ATOM 0 HA SER A 63 1.844 15.406 -4.603 1.00 13.23 H new ATOM 0 HB2 SER A 63 1.212 13.429 -5.875 1.00 64.33 H new ATOM 0 HB3 SER A 63 -0.136 13.887 -4.853 1.00 64.33 H new ATOM 0 HG SER A 63 0.163 14.185 -7.667 1.00 54.41 H new ATOM 981 N TRP A 64 1.343 17.013 -7.331 1.00 4.42 N ATOM 982 CA TRP A 64 1.970 17.564 -8.527 1.00 50.31 C ATOM 983 C TRP A 64 1.931 19.088 -8.510 1.00 23.11 C ATOM 984 O TRP A 64 1.128 19.689 -7.796 1.00 14.31 O ATOM 985 CB TRP A 64 1.271 17.038 -9.782 1.00 2.40 C ATOM 986 CG TRP A 64 1.652 15.632 -10.129 1.00 75.24 C ATOM 987 CD1 TRP A 64 0.941 14.498 -9.858 1.00 2.21 C ATOM 988 CD2 TRP A 64 2.839 15.209 -10.811 1.00 74.31 C ATOM 989 NE1 TRP A 64 1.613 13.396 -10.330 1.00 65.13 N ATOM 990 CE2 TRP A 64 2.779 13.806 -10.919 1.00 74.42 C ATOM 991 CE3 TRP A 64 3.944 15.880 -11.342 1.00 15.20 C ATOM 992 CZ2 TRP A 64 3.784 13.064 -11.535 1.00 11.23 C ATOM 993 CZ3 TRP A 64 4.940 15.142 -11.953 1.00 33.14 C ATOM 994 CH2 TRP A 64 4.855 13.746 -12.046 1.00 51.32 C ATOM 0 H TRP A 64 0.461 17.457 -7.074 1.00 4.42 H new ATOM 0 HA TRP A 64 3.013 17.246 -8.539 1.00 50.31 H new ATOM 0 HB2 TRP A 64 0.192 17.089 -9.636 1.00 2.40 H new ATOM 0 HB3 TRP A 64 1.510 17.690 -10.622 1.00 2.40 H new ATOM 0 HD1 TRP A 64 -0.010 14.471 -9.347 1.00 2.21 H new ATOM 0 HE1 TRP A 64 1.295 12.430 -10.254 1.00 65.13 H new ATOM 0 HE3 TRP A 64 4.018 16.955 -11.276 1.00 15.20 H new ATOM 0 HZ2 TRP A 64 3.720 11.988 -11.607 1.00 11.23 H new ATOM 0 HZ3 TRP A 64 5.799 15.650 -12.366 1.00 33.14 H new ATOM 0 HH2 TRP A 64 5.650 13.198 -12.530 1.00 51.32 H new ATOM 1005 N GLU A 65 2.805 19.707 -9.298 1.00 12.44 N ATOM 1006 CA GLU A 65 2.869 21.162 -9.372 1.00 24.51 C ATOM 1007 C GLU A 65 3.170 21.623 -10.795 1.00 34.11 C ATOM 1008 O GLU A 65 4.305 21.525 -11.263 1.00 11.42 O ATOM 1009 CB GLU A 65 3.936 21.696 -8.414 1.00 74.41 C ATOM 1010 CG GLU A 65 3.945 23.211 -8.297 1.00 31.53 C ATOM 1011 CD GLU A 65 4.734 23.698 -7.096 1.00 11.10 C ATOM 1012 OE1 GLU A 65 5.583 22.932 -6.594 1.00 35.11 O ATOM 1013 OE2 GLU A 65 4.503 24.844 -6.659 1.00 44.24 O ATOM 0 H GLU A 65 3.478 19.224 -9.893 1.00 12.44 H new ATOM 0 HA GLU A 65 1.897 21.558 -9.080 1.00 24.51 H new ATOM 0 HB2 GLU A 65 3.774 21.265 -7.426 1.00 74.41 H new ATOM 0 HB3 GLU A 65 4.916 21.360 -8.752 1.00 74.41 H new ATOM 0 HG2 GLU A 65 4.370 23.639 -9.205 1.00 31.53 H new ATOM 0 HG3 GLU A 65 2.919 23.572 -8.224 1.00 31.53 H new ATOM 1020 N TYR A 66 2.146 22.123 -11.477 1.00 51.11 N ATOM 1021 CA TYR A 66 2.300 22.596 -12.848 1.00 22.21 C ATOM 1022 C TYR A 66 3.283 23.761 -12.916 1.00 1.33 C ATOM 1023 O TYR A 66 3.007 24.851 -12.412 1.00 41.31 O ATOM 1024 CB TYR A 66 0.946 23.022 -13.417 1.00 64.20 C ATOM 1025 CG TYR A 66 1.051 23.830 -14.692 1.00 35.21 C ATOM 1026 CD1 TYR A 66 1.175 25.212 -14.653 1.00 62.21 C ATOM 1027 CD2 TYR A 66 1.027 23.208 -15.934 1.00 4.42 C ATOM 1028 CE1 TYR A 66 1.272 25.954 -15.815 1.00 10.21 C ATOM 1029 CE2 TYR A 66 1.124 23.941 -17.101 1.00 30.13 C ATOM 1030 CZ TYR A 66 1.246 25.314 -17.037 1.00 22.42 C ATOM 1031 OH TYR A 66 1.342 26.048 -18.196 1.00 11.32 O ATOM 0 H TYR A 66 1.201 22.211 -11.104 1.00 51.11 H new ATOM 0 HA TYR A 66 2.696 21.776 -13.446 1.00 22.21 H new ATOM 0 HB2 TYR A 66 0.346 22.132 -13.609 1.00 64.20 H new ATOM 0 HB3 TYR A 66 0.415 23.609 -12.668 1.00 64.20 H new ATOM 0 HD1 TYR A 66 1.196 25.716 -13.698 1.00 62.21 H new ATOM 0 HD2 TYR A 66 0.931 22.134 -15.988 1.00 4.42 H new ATOM 0 HE1 TYR A 66 1.368 27.029 -15.767 1.00 10.21 H new ATOM 0 HE2 TYR A 66 1.104 23.442 -18.059 1.00 30.13 H new ATOM 0 HH TYR A 66 1.309 25.446 -18.968 1.00 11.32 H new ATOM 1041 N LEU A 67 4.430 23.523 -13.542 1.00 43.30 N ATOM 1042 CA LEU A 67 5.454 24.552 -13.677 1.00 74.14 C ATOM 1043 C LEU A 67 5.365 25.234 -15.039 1.00 50.11 C ATOM 1044 O LEU A 67 5.901 26.324 -15.234 1.00 51.32 O ATOM 1045 CB LEU A 67 6.845 23.943 -13.490 1.00 12.44 C ATOM 1046 CG LEU A 67 6.983 22.919 -12.363 1.00 40.20 C ATOM 1047 CD1 LEU A 67 8.386 22.333 -12.343 1.00 14.20 C ATOM 1048 CD2 LEU A 67 6.650 23.555 -11.021 1.00 44.41 C ATOM 0 H LEU A 67 4.674 22.627 -13.964 1.00 43.30 H new ATOM 0 HA LEU A 67 5.285 25.301 -12.904 1.00 74.14 H new ATOM 0 HB2 LEU A 67 7.140 23.467 -14.425 1.00 12.44 H new ATOM 0 HB3 LEU A 67 7.552 24.752 -13.308 1.00 12.44 H new ATOM 0 HG LEU A 67 6.276 22.110 -12.545 1.00 40.20 H new ATOM 0 HD11 LEU A 67 8.465 21.606 -11.534 1.00 14.20 H new ATOM 0 HD12 LEU A 67 8.588 21.841 -13.294 1.00 14.20 H new ATOM 0 HD13 LEU A 67 9.111 23.131 -12.186 1.00 14.20 H new ATOM 0 HD21 LEU A 67 6.753 22.812 -10.230 1.00 44.41 H new ATOM 0 HD22 LEU A 67 7.332 24.384 -10.832 1.00 44.41 H new ATOM 0 HD23 LEU A 67 5.625 23.926 -11.038 1.00 44.41 H new ATOM 1060 N GLY A 68 4.682 24.585 -15.976 1.00 51.13 N ATOM 1061 CA GLY A 68 4.532 25.145 -17.307 1.00 72.11 C ATOM 1062 C GLY A 68 4.159 24.099 -18.338 1.00 15.41 C ATOM 1063 O GLY A 68 3.716 23.005 -17.989 1.00 1.42 O ATOM 0 H GLY A 68 4.230 23.681 -15.838 1.00 51.13 H new ATOM 0 HA2 GLY A 68 3.766 25.920 -17.287 1.00 72.11 H new ATOM 0 HA3 GLY A 68 5.465 25.626 -17.603 1.00 72.11 H new ATOM 1067 N GLU A 69 4.338 24.435 -19.612 1.00 14.01 N ATOM 1068 CA GLU A 69 4.014 23.515 -20.696 1.00 52.54 C ATOM 1069 C GLU A 69 5.259 23.169 -21.507 1.00 21.52 C ATOM 1070 O GLU A 69 6.182 23.974 -21.621 1.00 24.43 O ATOM 1071 CB GLU A 69 2.950 24.126 -21.612 1.00 11.14 C ATOM 1072 CG GLU A 69 1.590 23.458 -21.496 1.00 32.42 C ATOM 1073 CD GLU A 69 0.528 24.145 -22.332 1.00 35.51 C ATOM 1074 OE1 GLU A 69 0.889 24.758 -23.358 1.00 41.35 O ATOM 1075 OE2 GLU A 69 -0.661 24.070 -21.960 1.00 75.31 O ATOM 0 H GLU A 69 4.705 25.336 -19.918 1.00 14.01 H new ATOM 0 HA GLU A 69 3.622 22.598 -20.255 1.00 52.54 H new ATOM 0 HB2 GLU A 69 2.846 25.185 -21.378 1.00 11.14 H new ATOM 0 HB3 GLU A 69 3.291 24.060 -22.645 1.00 11.14 H new ATOM 0 HG2 GLU A 69 1.674 22.416 -21.806 1.00 32.42 H new ATOM 0 HG3 GLU A 69 1.279 23.455 -20.451 1.00 32.42 H new ATOM 1082 N ALA A 70 5.278 21.964 -22.067 1.00 4.24 N ATOM 1083 CA ALA A 70 6.409 21.510 -22.868 1.00 5.35 C ATOM 1084 C ALA A 70 6.763 22.531 -23.943 1.00 61.53 C ATOM 1085 O ALA A 70 7.935 22.841 -24.153 1.00 61.03 O ATOM 1086 CB ALA A 70 6.100 20.161 -23.499 1.00 30.35 C ATOM 0 H ALA A 70 4.523 21.284 -21.981 1.00 4.24 H new ATOM 0 HA ALA A 70 7.270 21.401 -22.209 1.00 5.35 H new ATOM 0 HB1 ALA A 70 6.953 19.834 -24.094 1.00 30.35 H new ATOM 0 HB2 ALA A 70 5.902 19.430 -22.715 1.00 30.35 H new ATOM 0 HB3 ALA A 70 5.223 20.252 -24.140 1.00 30.35 H new