USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 480 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 44 THR OG1 : rot -132:sc= 1.17 USER MOD Set 1.2: A 92 GLN : amide:sc= 0.554 K(o=1.7,f=-2.5) USER MOD Single : A 39 TYR OH : rot 30:sc= 0 USER MOD Single : A 40 CYS SG : rot 37:sc= -8.45! USER MOD Single : A 42 ASN : amide:sc= 0.514 K(o=0.51,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 154:sc= 0.0174 (180deg=-0.603) USER MOD Single : A 47 SER OG : rot -89:sc= 1.29 USER MOD Single : A 48 LYS NZ :NH3+ -121:sc= -0.334 (180deg=-1.91!) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.00032) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 80:sc= 1.1 USER MOD Single : A 62 ASN : amide:sc= -0.0104 K(o=-0.01,f=-1) USER MOD Single : A 64 LYS NZ :NH3+ -168:sc= -0.0136 (180deg=-0.163) USER MOD Single : A 69 LYS NZ :NH3+ 138:sc= 1.2 (180deg=0.82) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0.0356 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -0.131 X(o=-0.13,f=-0.34) USER MOD Single : A 99 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.71! C(o=-3.7!,f=-1.9!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 106 ASN : amide:sc= 0.885 K(o=0.89,f=-2.2) USER MOD Single : A 110 THR OG1 : rot 41:sc= 0.0148 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -9.091 5.492 3.461 1.00 0.59 N ATOM 374 CA VAL A 38 -8.527 5.439 2.123 1.00 0.45 C ATOM 375 C VAL A 38 -7.094 5.958 2.134 1.00 0.36 C ATOM 376 O VAL A 38 -6.663 6.599 3.090 1.00 0.41 O ATOM 377 CB VAL A 38 -9.383 6.266 1.138 1.00 0.41 C ATOM 378 CG1 VAL A 38 -8.891 6.124 -0.292 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.828 5.836 1.236 1.00 0.54 C ATOM 0 HA VAL A 38 -8.525 4.400 1.792 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.293 7.317 1.413 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.519 6.721 -0.954 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -7.860 6.472 -0.358 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -8.940 5.077 -0.591 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.430 6.421 0.540 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.911 4.778 0.987 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.188 5.998 2.252 1.00 0.54 H new ATOM 389 N TYR A 39 -6.349 5.644 1.091 1.00 0.31 N ATOM 390 CA TYR A 39 -4.988 6.126 0.947 1.00 0.28 C ATOM 391 C TYR A 39 -4.736 6.569 -0.482 1.00 0.24 C ATOM 392 O TYR A 39 -5.133 5.894 -1.434 1.00 0.28 O ATOM 393 CB TYR A 39 -3.986 5.042 1.325 1.00 0.33 C ATOM 394 CG TYR A 39 -4.046 4.627 2.775 1.00 0.34 C ATOM 395 CD1 TYR A 39 -4.927 3.641 3.194 1.00 0.75 C ATOM 396 CD2 TYR A 39 -3.220 5.216 3.724 1.00 0.53 C ATOM 397 CE1 TYR A 39 -4.985 3.253 4.516 1.00 0.78 C ATOM 398 CE2 TYR A 39 -3.271 4.832 5.049 1.00 0.57 C ATOM 399 CZ TYR A 39 -4.156 3.877 5.448 1.00 0.46 C ATOM 400 OH TYR A 39 -4.210 3.457 6.757 1.00 0.52 O ATOM 0 H TYR A 39 -6.667 5.052 0.324 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.859 6.975 1.619 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.161 4.166 0.700 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -2.980 5.398 1.101 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -5.578 3.169 2.473 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -2.527 5.987 3.420 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -5.665 2.474 4.827 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -2.609 5.289 5.769 1.00 0.57 H new ATOM 0 HH TYR A 39 -4.451 2.508 6.786 1.00 0.52 H new ATOM 410 N CYS A 40 -4.092 7.708 -0.634 1.00 0.22 N ATOM 411 CA CYS A 40 -3.752 8.194 -1.948 1.00 0.22 C ATOM 412 C CYS A 40 -2.273 7.978 -2.227 1.00 0.22 C ATOM 413 O CYS A 40 -1.404 8.689 -1.718 1.00 0.30 O ATOM 414 CB CYS A 40 -4.148 9.659 -2.109 1.00 0.30 C ATOM 415 SG CYS A 40 -3.212 10.877 -1.132 1.00 0.82 S ATOM 0 H CYS A 40 -3.796 8.310 0.135 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.318 7.624 -2.685 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -4.052 9.923 -3.162 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -5.203 9.756 -1.851 1.00 0.30 H new ATOM 0 HG CYS A 40 -1.966 10.512 -1.063 1.00 0.82 H new ATOM 420 N CYS A 41 -1.996 6.959 -3.012 1.00 0.18 N ATOM 421 CA CYS A 41 -0.636 6.592 -3.335 1.00 0.21 C ATOM 422 C CYS A 41 -0.293 7.128 -4.707 1.00 0.22 C ATOM 423 O CYS A 41 -1.031 6.924 -5.665 1.00 0.24 O ATOM 424 CB CYS A 41 -0.482 5.067 -3.311 1.00 0.20 C ATOM 425 SG CYS A 41 -1.186 4.250 -1.833 1.00 0.24 S ATOM 0 H CYS A 41 -2.705 6.365 -3.442 1.00 0.18 H new ATOM 0 HA CYS A 41 0.042 7.019 -2.597 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -0.959 4.653 -4.200 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.578 4.822 -3.375 1.00 0.20 H new ATOM 430 N ASN A 42 0.831 7.828 -4.791 1.00 0.25 N ATOM 431 CA ASN A 42 1.283 8.426 -6.047 1.00 0.30 C ATOM 432 C ASN A 42 1.439 7.356 -7.121 1.00 0.26 C ATOM 433 O ASN A 42 1.368 7.630 -8.318 1.00 0.32 O ATOM 434 CB ASN A 42 2.609 9.154 -5.832 1.00 0.38 C ATOM 435 CG ASN A 42 2.457 10.422 -5.013 1.00 1.21 C ATOM 436 OD1 ASN A 42 2.193 11.495 -5.553 1.00 2.08 O ATOM 437 ND2 ASN A 42 2.633 10.318 -3.706 1.00 1.79 N ATOM 0 H ASN A 42 1.452 7.998 -4.000 1.00 0.25 H new ATOM 0 HA ASN A 42 0.534 9.144 -6.381 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.309 8.485 -5.331 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.043 9.402 -6.800 1.00 0.38 H new ATOM 0 HD21 ASN A 42 2.551 11.144 -3.113 1.00 1.79 H new ATOM 0 HD22 ASN A 42 2.851 9.412 -3.291 1.00 1.79 H new ATOM 444 N LYS A 43 1.628 6.136 -6.650 1.00 0.22 N ATOM 445 CA LYS A 43 1.726 4.949 -7.477 1.00 0.20 C ATOM 446 C LYS A 43 1.481 3.743 -6.592 1.00 0.18 C ATOM 447 O LYS A 43 2.071 3.639 -5.518 1.00 0.27 O ATOM 448 CB LYS A 43 3.122 4.822 -8.107 1.00 0.26 C ATOM 449 CG LYS A 43 3.342 5.552 -9.425 1.00 0.80 C ATOM 450 CD LYS A 43 2.709 4.817 -10.595 1.00 1.17 C ATOM 451 CE LYS A 43 1.314 5.325 -10.875 1.00 1.79 C ATOM 452 NZ LYS A 43 1.316 6.742 -11.324 1.00 2.58 N ATOM 0 H LYS A 43 1.720 5.940 -5.653 1.00 0.22 H new ATOM 0 HA LYS A 43 0.993 5.013 -8.281 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.855 5.188 -7.388 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.330 3.764 -8.264 1.00 0.26 H new ATOM 0 HG2 LYS A 43 2.923 6.556 -9.358 1.00 0.80 H new ATOM 0 HG3 LYS A 43 4.411 5.664 -9.603 1.00 0.80 H new ATOM 0 HD2 LYS A 43 3.328 4.942 -11.483 1.00 1.17 H new ATOM 0 HD3 LYS A 43 2.673 3.749 -10.379 1.00 1.17 H new ATOM 0 HE2 LYS A 43 0.849 4.703 -11.640 1.00 1.79 H new ATOM 0 HE3 LYS A 43 0.707 5.231 -9.975 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 0.473 6.923 -11.906 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 1.305 7.369 -10.494 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 2.171 6.927 -11.887 1.00 2.58 H new ATOM 466 N THR A 44 0.587 2.859 -6.981 1.00 0.15 N ATOM 467 CA THR A 44 0.518 1.585 -6.306 1.00 0.16 C ATOM 468 C THR A 44 1.473 0.615 -6.950 1.00 0.21 C ATOM 469 O THR A 44 1.835 0.758 -8.122 1.00 0.37 O ATOM 470 CB THR A 44 -0.888 0.985 -6.302 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.440 1.003 -7.623 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.770 1.742 -5.332 1.00 0.21 C ATOM 0 H THR A 44 -0.083 2.993 -7.738 1.00 0.15 H new ATOM 0 HA THR A 44 0.795 1.764 -5.267 1.00 0.16 H new ATOM 0 HB THR A 44 -0.832 -0.053 -5.976 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.348 1.371 -7.593 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.770 1.308 -5.335 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.349 1.675 -4.329 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.827 2.788 -5.633 1.00 0.21 H new ATOM 480 N GLU A 45 1.888 -0.360 -6.183 1.00 0.14 N ATOM 481 CA GLU A 45 2.812 -1.350 -6.673 1.00 0.19 C ATOM 482 C GLU A 45 2.180 -2.719 -6.584 1.00 0.16 C ATOM 483 O GLU A 45 1.574 -3.072 -5.570 1.00 0.15 O ATOM 484 CB GLU A 45 4.124 -1.315 -5.894 1.00 0.27 C ATOM 485 CG GLU A 45 5.252 -2.008 -6.630 1.00 0.51 C ATOM 486 CD GLU A 45 5.605 -1.305 -7.922 1.00 0.56 C ATOM 487 OE1 GLU A 45 4.920 -1.545 -8.936 1.00 1.07 O ATOM 488 OE2 GLU A 45 6.573 -0.516 -7.935 1.00 1.12 O ATOM 0 H GLU A 45 1.600 -0.490 -5.213 1.00 0.14 H new ATOM 0 HA GLU A 45 3.041 -1.126 -7.715 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.402 -0.279 -5.702 1.00 0.27 H new ATOM 0 HB3 GLU A 45 3.980 -1.791 -4.924 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.132 -2.049 -5.988 1.00 0.51 H new ATOM 0 HG3 GLU A 45 4.966 -3.038 -6.845 1.00 0.51 H new ATOM 495 N ASP A 46 2.308 -3.473 -7.655 1.00 0.25 N ATOM 496 CA ASP A 46 1.728 -4.801 -7.730 1.00 0.27 C ATOM 497 C ASP A 46 2.470 -5.737 -6.802 1.00 0.28 C ATOM 498 O ASP A 46 3.640 -6.033 -7.024 1.00 0.34 O ATOM 499 CB ASP A 46 1.776 -5.329 -9.164 1.00 0.40 C ATOM 500 CG ASP A 46 0.927 -4.513 -10.114 1.00 1.08 C ATOM 501 OD1 ASP A 46 -0.289 -4.767 -10.202 1.00 1.40 O ATOM 502 OD2 ASP A 46 1.475 -3.611 -10.778 1.00 1.77 O ATOM 0 H ASP A 46 2.813 -3.187 -8.494 1.00 0.25 H new ATOM 0 HA ASP A 46 0.684 -4.746 -7.421 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.809 -5.328 -9.513 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.436 -6.365 -9.177 1.00 0.40 H new ATOM 507 N SER A 47 1.781 -6.182 -5.757 1.00 0.28 N ATOM 508 CA SER A 47 2.370 -7.058 -4.745 1.00 0.37 C ATOM 509 C SER A 47 3.031 -8.292 -5.363 1.00 0.49 C ATOM 510 O SER A 47 3.974 -8.846 -4.800 1.00 0.68 O ATOM 511 CB SER A 47 1.299 -7.495 -3.746 1.00 0.48 C ATOM 512 OG SER A 47 0.242 -8.185 -4.393 1.00 0.92 O ATOM 0 H SER A 47 0.803 -5.948 -5.586 1.00 0.28 H new ATOM 0 HA SER A 47 3.146 -6.488 -4.234 1.00 0.37 H new ATOM 0 HB2 SER A 47 1.746 -8.138 -2.988 1.00 0.48 H new ATOM 0 HB3 SER A 47 0.903 -6.621 -3.229 1.00 0.48 H new ATOM 0 HG SER A 47 -0.438 -7.542 -4.685 1.00 0.92 H new ATOM 518 N LYS A 48 2.537 -8.715 -6.520 1.00 0.43 N ATOM 519 CA LYS A 48 3.070 -9.897 -7.190 1.00 0.54 C ATOM 520 C LYS A 48 4.217 -9.537 -8.134 1.00 0.67 C ATOM 521 O LYS A 48 4.907 -10.416 -8.647 1.00 0.90 O ATOM 522 CB LYS A 48 1.964 -10.599 -7.975 1.00 0.52 C ATOM 523 CG LYS A 48 0.747 -10.945 -7.136 1.00 0.55 C ATOM 524 CD LYS A 48 1.047 -11.973 -6.049 1.00 1.39 C ATOM 525 CE LYS A 48 1.282 -13.368 -6.612 1.00 2.18 C ATOM 526 NZ LYS A 48 2.697 -13.597 -7.013 1.00 2.77 N ATOM 0 H LYS A 48 1.770 -8.259 -7.014 1.00 0.43 H new ATOM 0 HA LYS A 48 3.457 -10.566 -6.422 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.655 -9.959 -8.802 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.365 -11.513 -8.412 1.00 0.52 H new ATOM 0 HG2 LYS A 48 0.361 -10.037 -6.673 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.039 -11.330 -7.786 1.00 0.55 H new ATOM 0 HD2 LYS A 48 1.928 -11.658 -5.489 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.216 -12.005 -5.345 1.00 1.39 H new ATOM 0 HE2 LYS A 48 0.996 -14.109 -5.866 1.00 2.18 H new ATOM 0 HE3 LYS A 48 0.635 -13.520 -7.476 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 2.737 -13.837 -8.024 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 3.251 -12.734 -6.840 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 3.093 -14.380 -6.455 1.00 2.77 H new ATOM 540 N HIS A 49 4.409 -8.248 -8.373 1.00 0.61 N ATOM 541 CA HIS A 49 5.438 -7.775 -9.296 1.00 0.79 C ATOM 542 C HIS A 49 6.327 -6.726 -8.636 1.00 0.60 C ATOM 543 O HIS A 49 6.782 -5.787 -9.288 1.00 0.62 O ATOM 544 CB HIS A 49 4.803 -7.170 -10.547 1.00 1.05 C ATOM 545 CG HIS A 49 4.220 -8.166 -11.504 1.00 1.41 C ATOM 546 ND1 HIS A 49 4.870 -8.584 -12.644 1.00 1.95 N ATOM 547 CD2 HIS A 49 3.026 -8.808 -11.497 1.00 1.48 C ATOM 548 CE1 HIS A 49 4.101 -9.435 -13.299 1.00 2.33 C ATOM 549 NE2 HIS A 49 2.977 -9.589 -12.625 1.00 2.03 N ATOM 0 H HIS A 49 3.863 -7.504 -7.939 1.00 0.61 H new ATOM 0 HA HIS A 49 6.046 -8.636 -9.574 1.00 0.79 H new ATOM 0 HB2 HIS A 49 4.017 -6.480 -10.240 1.00 1.05 H new ATOM 0 HB3 HIS A 49 5.557 -6.582 -11.071 1.00 1.05 H new ATOM 0 HD2 HIS A 49 2.257 -8.721 -10.744 1.00 1.48 H new ATOM 0 HE1 HIS A 49 4.350 -9.923 -14.230 1.00 2.33 H new ATOM 0 HE2 HIS A 49 2.199 -10.190 -12.897 1.00 2.03 H new ATOM 558 N LEU A 50 6.561 -6.884 -7.345 1.00 0.50 N ATOM 559 CA LEU A 50 7.368 -5.949 -6.589 1.00 0.37 C ATOM 560 C LEU A 50 8.822 -5.987 -7.021 1.00 0.36 C ATOM 561 O LEU A 50 9.356 -7.041 -7.369 1.00 0.44 O ATOM 562 CB LEU A 50 7.283 -6.277 -5.107 1.00 0.40 C ATOM 563 CG LEU A 50 5.892 -6.161 -4.494 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.924 -6.545 -3.030 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.366 -4.753 -4.677 1.00 1.16 C ATOM 0 H LEU A 50 6.197 -7.662 -6.795 1.00 0.50 H new ATOM 0 HA LEU A 50 6.979 -4.949 -6.779 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.646 -7.294 -4.955 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.957 -5.614 -4.565 1.00 0.40 H new ATOM 0 HG LEU A 50 5.219 -6.850 -5.004 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.923 -6.456 -2.609 1.00 1.04 H new ATOM 0 HD12 LEU A 50 6.269 -7.574 -2.931 1.00 1.04 H new ATOM 0 HD13 LEU A 50 6.603 -5.881 -2.495 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.372 -4.676 -4.237 1.00 1.16 H new ATOM 0 HD22 LEU A 50 6.036 -4.048 -4.185 1.00 1.16 H new ATOM 0 HD23 LEU A 50 5.311 -4.520 -5.740 1.00 1.16 H new ATOM 577 N ASP A 51 9.456 -4.828 -6.979 1.00 0.36 N ATOM 578 CA ASP A 51 10.874 -4.725 -7.287 1.00 0.44 C ATOM 579 C ASP A 51 11.689 -4.989 -6.037 1.00 0.37 C ATOM 580 O ASP A 51 11.131 -5.041 -4.938 1.00 0.35 O ATOM 581 CB ASP A 51 11.221 -3.340 -7.833 1.00 0.59 C ATOM 582 CG ASP A 51 10.683 -3.094 -9.228 1.00 1.01 C ATOM 583 OD1 ASP A 51 11.276 -3.611 -10.202 1.00 1.28 O ATOM 584 OD2 ASP A 51 9.653 -2.398 -9.358 1.00 1.81 O ATOM 0 H ASP A 51 9.012 -3.943 -6.734 1.00 0.36 H new ATOM 0 HA ASP A 51 11.110 -5.467 -8.050 1.00 0.44 H new ATOM 0 HB2 ASP A 51 10.824 -2.581 -7.159 1.00 0.59 H new ATOM 0 HB3 ASP A 51 12.305 -3.222 -7.843 1.00 0.59 H new ATOM 589 N LYS A 52 12.996 -5.144 -6.183 1.00 0.38 N ATOM 590 CA LYS A 52 13.854 -5.383 -5.031 1.00 0.36 C ATOM 591 C LYS A 52 13.814 -4.202 -4.077 1.00 0.30 C ATOM 592 O LYS A 52 13.732 -4.386 -2.867 1.00 0.30 O ATOM 593 CB LYS A 52 15.293 -5.654 -5.458 1.00 0.47 C ATOM 594 CG LYS A 52 15.498 -7.012 -6.116 1.00 1.21 C ATOM 595 CD LYS A 52 15.337 -8.153 -5.119 1.00 2.20 C ATOM 596 CE LYS A 52 16.451 -8.153 -4.079 1.00 2.80 C ATOM 597 NZ LYS A 52 16.243 -9.196 -3.038 1.00 3.23 N ATOM 0 H LYS A 52 13.483 -5.109 -7.079 1.00 0.38 H new ATOM 0 HA LYS A 52 13.475 -6.267 -4.519 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.608 -4.874 -6.151 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.940 -5.584 -4.584 1.00 0.47 H new ATOM 0 HG2 LYS A 52 14.781 -7.135 -6.928 1.00 1.21 H new ATOM 0 HG3 LYS A 52 16.493 -7.055 -6.560 1.00 1.21 H new ATOM 0 HD2 LYS A 52 14.372 -8.066 -4.619 1.00 2.20 H new ATOM 0 HD3 LYS A 52 15.336 -9.104 -5.651 1.00 2.20 H new ATOM 0 HE2 LYS A 52 17.408 -8.320 -4.573 1.00 2.80 H new ATOM 0 HE3 LYS A 52 16.504 -7.173 -3.605 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 17.023 -9.161 -2.351 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 15.342 -9.023 -2.548 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 16.218 -10.134 -3.486 1.00 3.23 H new ATOM 611 N GLY A 53 13.843 -2.996 -4.634 1.00 0.34 N ATOM 612 CA GLY A 53 13.828 -1.791 -3.825 1.00 0.31 C ATOM 613 C GLY A 53 12.642 -1.726 -2.882 1.00 0.27 C ATOM 614 O GLY A 53 12.793 -1.354 -1.720 1.00 0.25 O ATOM 0 H GLY A 53 13.877 -2.831 -5.640 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.750 -1.737 -3.245 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.813 -0.920 -4.480 1.00 0.31 H new ATOM 618 N THR A 54 11.469 -2.103 -3.372 1.00 0.27 N ATOM 619 CA THR A 54 10.262 -2.069 -2.556 1.00 0.25 C ATOM 620 C THR A 54 10.153 -3.314 -1.685 1.00 0.20 C ATOM 621 O THR A 54 9.800 -3.224 -0.507 1.00 0.17 O ATOM 622 CB THR A 54 8.994 -1.914 -3.422 1.00 0.29 C ATOM 623 OG1 THR A 54 9.078 -0.706 -4.191 1.00 0.36 O ATOM 624 CG2 THR A 54 7.738 -1.883 -2.559 1.00 0.25 C ATOM 0 H THR A 54 11.327 -2.435 -4.326 1.00 0.27 H new ATOM 0 HA THR A 54 10.339 -1.196 -1.908 1.00 0.25 H new ATOM 0 HB THR A 54 8.931 -2.774 -4.089 1.00 0.29 H new ATOM 0 HG1 THR A 54 8.272 -0.612 -4.741 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.861 -1.773 -3.197 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.662 -2.812 -1.994 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.792 -1.042 -1.868 1.00 0.25 H new ATOM 632 N THR A 55 10.468 -4.470 -2.260 1.00 0.22 N ATOM 633 CA THR A 55 10.529 -5.711 -1.501 1.00 0.21 C ATOM 634 C THR A 55 11.471 -5.550 -0.306 1.00 0.19 C ATOM 635 O THR A 55 11.250 -6.123 0.764 1.00 0.19 O ATOM 636 CB THR A 55 11.011 -6.871 -2.398 1.00 0.26 C ATOM 637 OG1 THR A 55 10.077 -7.083 -3.465 1.00 0.30 O ATOM 638 CG2 THR A 55 11.180 -8.150 -1.600 1.00 0.29 C ATOM 0 H THR A 55 10.685 -4.572 -3.251 1.00 0.22 H new ATOM 0 HA THR A 55 9.528 -5.944 -1.138 1.00 0.21 H new ATOM 0 HB THR A 55 11.982 -6.598 -2.812 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.233 -6.423 -4.172 1.00 0.30 H new ATOM 0 HG21 THR A 55 11.520 -8.948 -2.260 1.00 0.29 H new ATOM 0 HG22 THR A 55 11.916 -7.992 -0.812 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.225 -8.430 -1.155 1.00 0.29 H new ATOM 646 N ALA A 56 12.507 -4.744 -0.509 1.00 0.19 N ATOM 647 CA ALA A 56 13.460 -4.415 0.537 1.00 0.20 C ATOM 648 C ALA A 56 12.776 -3.785 1.745 1.00 0.18 C ATOM 649 O ALA A 56 12.921 -4.277 2.859 1.00 0.20 O ATOM 650 CB ALA A 56 14.521 -3.475 -0.009 1.00 0.23 C ATOM 0 H ALA A 56 12.707 -4.301 -1.406 1.00 0.19 H new ATOM 0 HA ALA A 56 13.928 -5.342 0.867 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.233 -3.232 0.780 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.045 -3.958 -0.834 1.00 0.23 H new ATOM 0 HB3 ALA A 56 14.048 -2.560 -0.365 1.00 0.23 H new ATOM 656 N LEU A 57 12.024 -2.706 1.519 1.00 0.16 N ATOM 657 CA LEU A 57 11.352 -1.996 2.615 1.00 0.15 C ATOM 658 C LEU A 57 10.466 -2.946 3.380 1.00 0.14 C ATOM 659 O LEU A 57 10.477 -2.986 4.608 1.00 0.16 O ATOM 660 CB LEU A 57 10.477 -0.846 2.118 1.00 0.18 C ATOM 661 CG LEU A 57 11.176 0.290 1.376 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.685 0.221 1.542 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.794 0.256 -0.088 1.00 0.24 C ATOM 0 H LEU A 57 11.864 -2.305 0.595 1.00 0.16 H new ATOM 0 HA LEU A 57 12.141 -1.591 3.248 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.715 -1.262 1.459 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.958 -0.420 2.977 1.00 0.18 H new ATOM 0 HG LEU A 57 10.847 1.235 1.809 1.00 0.22 H new ATOM 0 HD11 LEU A 57 13.149 1.045 1.000 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.938 0.294 2.600 1.00 0.23 H new ATOM 0 HD13 LEU A 57 13.052 -0.726 1.145 1.00 0.23 H new ATOM 0 HD21 LEU A 57 11.295 1.069 -0.614 1.00 0.24 H new ATOM 0 HD22 LEU A 57 11.097 -0.697 -0.521 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.715 0.372 -0.185 1.00 0.24 H new ATOM 675 N LEU A 58 9.697 -3.705 2.631 1.00 0.12 N ATOM 676 CA LEU A 58 8.791 -4.678 3.204 1.00 0.13 C ATOM 677 C LEU A 58 9.560 -5.669 4.060 1.00 0.15 C ATOM 678 O LEU A 58 9.146 -5.999 5.167 1.00 0.18 O ATOM 679 CB LEU A 58 8.052 -5.401 2.092 1.00 0.15 C ATOM 680 CG LEU A 58 7.436 -4.482 1.035 1.00 0.15 C ATOM 681 CD1 LEU A 58 6.807 -5.306 -0.061 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.404 -3.552 1.653 1.00 0.18 C ATOM 0 H LEU A 58 9.681 -3.666 1.612 1.00 0.12 H new ATOM 0 HA LEU A 58 8.067 -4.166 3.837 1.00 0.13 H new ATOM 0 HB2 LEU A 58 8.742 -6.087 1.601 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.261 -6.007 2.533 1.00 0.15 H new ATOM 0 HG LEU A 58 8.230 -3.869 0.610 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.371 -4.644 -0.809 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.568 -5.931 -0.529 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.027 -5.939 0.362 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.983 -2.910 0.879 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.608 -4.142 2.108 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.880 -2.936 2.416 1.00 0.18 H new ATOM 694 N GLY A 59 10.694 -6.120 3.542 1.00 0.16 N ATOM 695 CA GLY A 59 11.555 -7.003 4.298 1.00 0.21 C ATOM 696 C GLY A 59 12.082 -6.352 5.566 1.00 0.22 C ATOM 697 O GLY A 59 12.214 -7.012 6.599 1.00 0.26 O ATOM 0 H GLY A 59 11.033 -5.888 2.608 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.005 -7.907 4.559 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.395 -7.309 3.674 1.00 0.21 H new ATOM 701 N LEU A 60 12.373 -5.053 5.491 1.00 0.20 N ATOM 702 CA LEU A 60 12.856 -4.298 6.650 1.00 0.23 C ATOM 703 C LEU A 60 11.798 -4.287 7.738 1.00 0.22 C ATOM 704 O LEU A 60 12.076 -4.504 8.917 1.00 0.31 O ATOM 705 CB LEU A 60 13.171 -2.843 6.269 1.00 0.24 C ATOM 706 CG LEU A 60 14.079 -2.646 5.054 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.514 -1.195 4.951 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.278 -3.573 5.134 1.00 0.34 C ATOM 0 H LEU A 60 12.283 -4.500 4.639 1.00 0.20 H new ATOM 0 HA LEU A 60 13.765 -4.783 7.006 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.230 -2.326 6.081 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.636 -2.357 7.127 1.00 0.24 H new ATOM 0 HG LEU A 60 13.520 -2.896 4.152 1.00 0.28 H new ATOM 0 HD11 LEU A 60 15.160 -1.070 4.082 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.636 -0.558 4.845 1.00 0.34 H new ATOM 0 HD13 LEU A 60 15.060 -0.914 5.852 1.00 0.34 H new ATOM 0 HD21 LEU A 60 15.914 -3.421 4.262 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.845 -3.357 6.039 1.00 0.34 H new ATOM 0 HD23 LEU A 60 14.937 -4.608 5.158 1.00 0.34 H new ATOM 720 N LEU A 61 10.577 -4.041 7.309 1.00 0.19 N ATOM 721 CA LEU A 61 9.442 -3.890 8.208 1.00 0.23 C ATOM 722 C LEU A 61 8.798 -5.238 8.524 1.00 0.27 C ATOM 723 O LEU A 61 7.789 -5.304 9.231 1.00 0.36 O ATOM 724 CB LEU A 61 8.427 -2.955 7.562 1.00 0.24 C ATOM 725 CG LEU A 61 8.995 -1.596 7.152 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.264 -1.061 5.942 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.896 -0.606 8.297 1.00 0.27 C ATOM 0 H LEU A 61 10.339 -3.939 6.322 1.00 0.19 H new ATOM 0 HA LEU A 61 9.790 -3.469 9.151 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.011 -3.443 6.680 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.603 -2.796 8.257 1.00 0.24 H new ATOM 0 HG LEU A 61 10.046 -1.731 6.898 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.681 -0.093 5.664 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.377 -1.757 5.111 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.206 -0.946 6.177 1.00 0.26 H new ATOM 0 HD21 LEU A 61 9.306 0.354 7.984 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.851 -0.480 8.580 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.460 -0.980 9.151 1.00 0.27 H new ATOM 739 N ASN A 62 9.380 -6.301 7.969 1.00 0.24 N ATOM 740 CA ASN A 62 8.964 -7.677 8.249 1.00 0.30 C ATOM 741 C ASN A 62 7.591 -7.979 7.662 1.00 0.28 C ATOM 742 O ASN A 62 6.863 -8.838 8.161 1.00 0.34 O ATOM 743 CB ASN A 62 8.967 -7.963 9.756 1.00 0.41 C ATOM 744 CG ASN A 62 10.365 -8.028 10.339 1.00 1.11 C ATOM 745 OD1 ASN A 62 11.323 -8.403 9.659 1.00 1.89 O ATOM 746 ND2 ASN A 62 10.491 -7.665 11.605 1.00 1.87 N ATOM 0 H ASN A 62 10.156 -6.233 7.310 1.00 0.24 H new ATOM 0 HA ASN A 62 9.691 -8.333 7.769 1.00 0.30 H new ATOM 0 HB2 ASN A 62 8.400 -7.187 10.270 1.00 0.41 H new ATOM 0 HB3 ASN A 62 8.456 -8.908 9.943 1.00 0.41 H new ATOM 0 HD21 ASN A 62 11.407 -7.689 12.054 1.00 1.87 H new ATOM 0 HD22 ASN A 62 9.672 -7.361 12.132 1.00 1.87 H new ATOM 753 N ILE A 63 7.251 -7.277 6.594 1.00 0.23 N ATOM 754 CA ILE A 63 5.989 -7.483 5.908 1.00 0.24 C ATOM 755 C ILE A 63 6.066 -8.714 5.022 1.00 0.24 C ATOM 756 O ILE A 63 7.104 -8.994 4.420 1.00 0.23 O ATOM 757 CB ILE A 63 5.622 -6.253 5.058 1.00 0.22 C ATOM 758 CG1 ILE A 63 5.508 -5.034 5.963 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.317 -6.481 4.302 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.601 -3.732 5.219 1.00 0.22 C ATOM 0 H ILE A 63 7.839 -6.553 6.181 1.00 0.23 H new ATOM 0 HA ILE A 63 5.215 -7.631 6.661 1.00 0.24 H new ATOM 0 HB ILE A 63 6.407 -6.085 4.320 1.00 0.22 H new ATOM 0 HG12 ILE A 63 4.558 -5.073 6.496 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.297 -5.073 6.714 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.081 -5.597 3.709 1.00 0.26 H new ATOM 0 HG22 ILE A 63 4.424 -7.342 3.642 1.00 0.26 H new ATOM 0 HG23 ILE A 63 3.512 -6.667 5.013 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.512 -2.904 5.922 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.562 -3.673 4.708 1.00 0.22 H new ATOM 0 HD13 ILE A 63 4.796 -3.673 4.486 1.00 0.22 H new ATOM 772 N LYS A 64 4.973 -9.450 4.964 1.00 0.29 N ATOM 773 CA LYS A 64 4.913 -10.656 4.164 1.00 0.31 C ATOM 774 C LYS A 64 4.434 -10.326 2.757 1.00 0.29 C ATOM 775 O LYS A 64 3.311 -9.858 2.566 1.00 0.31 O ATOM 776 CB LYS A 64 3.972 -11.684 4.804 1.00 0.41 C ATOM 777 CG LYS A 64 4.425 -12.209 6.165 1.00 0.87 C ATOM 778 CD LYS A 64 4.253 -11.176 7.271 1.00 0.85 C ATOM 779 CE LYS A 64 4.709 -11.714 8.620 1.00 1.65 C ATOM 780 NZ LYS A 64 3.884 -12.864 9.072 1.00 2.22 N ATOM 0 H LYS A 64 4.111 -9.232 5.464 1.00 0.29 H new ATOM 0 HA LYS A 64 5.914 -11.084 4.113 1.00 0.31 H new ATOM 0 HB2 LYS A 64 2.986 -11.233 4.914 1.00 0.41 H new ATOM 0 HB3 LYS A 64 3.862 -12.528 4.123 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.854 -13.104 6.415 1.00 0.87 H new ATOM 0 HG3 LYS A 64 5.472 -12.505 6.107 1.00 0.87 H new ATOM 0 HD2 LYS A 64 4.824 -10.281 7.025 1.00 0.85 H new ATOM 0 HD3 LYS A 64 3.206 -10.880 7.333 1.00 0.85 H new ATOM 0 HE2 LYS A 64 5.753 -12.021 8.553 1.00 1.65 H new ATOM 0 HE3 LYS A 64 4.658 -10.918 9.363 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 4.091 -13.068 10.071 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 2.876 -12.630 8.968 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 4.107 -13.700 8.494 1.00 2.22 H new ATOM 794 N ILE A 65 5.289 -10.586 1.779 1.00 0.26 N ATOM 795 CA ILE A 65 4.975 -10.318 0.382 1.00 0.25 C ATOM 796 C ILE A 65 3.966 -11.343 -0.127 1.00 0.29 C ATOM 797 O ILE A 65 3.053 -11.018 -0.890 1.00 0.27 O ATOM 798 CB ILE A 65 6.248 -10.339 -0.513 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.115 -9.092 -0.289 1.00 0.24 C ATOM 800 CG2 ILE A 65 5.876 -10.424 -1.987 1.00 0.28 C ATOM 801 CD1 ILE A 65 7.677 -8.941 1.111 1.00 0.24 C ATOM 0 H ILE A 65 6.215 -10.986 1.929 1.00 0.26 H new ATOM 0 HA ILE A 65 4.547 -9.317 0.324 1.00 0.25 H new ATOM 0 HB ILE A 65 6.819 -11.223 -0.229 1.00 0.25 H new ATOM 0 HG12 ILE A 65 7.944 -9.114 -0.996 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.520 -8.209 -0.522 1.00 0.24 H new ATOM 0 HG21 ILE A 65 6.783 -10.437 -2.591 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.307 -11.336 -2.167 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.271 -9.559 -2.260 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.274 -8.031 1.167 1.00 0.24 H new ATOM 0 HD12 ILE A 65 6.858 -8.882 1.828 1.00 0.24 H new ATOM 0 HD13 ILE A 65 8.304 -9.801 1.346 1.00 0.24 H new ATOM 813 N GLY A 66 4.116 -12.577 0.337 1.00 0.38 N ATOM 814 CA GLY A 66 3.227 -13.645 -0.078 1.00 0.46 C ATOM 815 C GLY A 66 1.864 -13.555 0.581 1.00 0.49 C ATOM 816 O GLY A 66 0.936 -14.271 0.203 1.00 0.57 O ATOM 0 H GLY A 66 4.841 -12.858 0.997 1.00 0.38 H new ATOM 0 HA2 GLY A 66 3.106 -13.613 -1.161 1.00 0.46 H new ATOM 0 HA3 GLY A 66 3.681 -14.606 0.164 1.00 0.46 H new ATOM 820 N ASP A 67 1.743 -12.683 1.573 1.00 0.47 N ATOM 821 CA ASP A 67 0.474 -12.490 2.264 1.00 0.52 C ATOM 822 C ASP A 67 -0.220 -11.222 1.775 1.00 0.45 C ATOM 823 O ASP A 67 -1.383 -10.970 2.096 1.00 0.53 O ATOM 824 CB ASP A 67 0.693 -12.417 3.776 1.00 0.64 C ATOM 825 CG ASP A 67 -0.608 -12.309 4.544 1.00 0.75 C ATOM 826 OD1 ASP A 67 -1.284 -13.345 4.726 1.00 0.86 O ATOM 827 OD2 ASP A 67 -0.964 -11.188 4.962 1.00 0.85 O ATOM 0 H ASP A 67 2.505 -12.099 1.917 1.00 0.47 H new ATOM 0 HA ASP A 67 -0.166 -13.344 2.042 1.00 0.52 H new ATOM 0 HB2 ASP A 67 1.233 -13.305 4.105 1.00 0.64 H new ATOM 0 HB3 ASP A 67 1.321 -11.557 4.008 1.00 0.64 H new ATOM 832 N LEU A 68 0.499 -10.427 0.991 1.00 0.36 N ATOM 833 CA LEU A 68 -0.047 -9.190 0.446 1.00 0.32 C ATOM 834 C LEU A 68 -1.327 -9.467 -0.328 1.00 0.35 C ATOM 835 O LEU A 68 -1.411 -10.419 -1.104 1.00 0.46 O ATOM 836 CB LEU A 68 0.987 -8.500 -0.440 1.00 0.26 C ATOM 837 CG LEU A 68 2.190 -7.931 0.313 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.220 -7.378 -0.654 1.00 0.27 C ATOM 839 CD2 LEU A 68 1.739 -6.852 1.284 1.00 0.35 C ATOM 0 H LEU A 68 1.463 -10.618 0.718 1.00 0.36 H new ATOM 0 HA LEU A 68 -0.290 -8.522 1.272 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.344 -9.213 -1.183 1.00 0.26 H new ATOM 0 HB3 LEU A 68 0.499 -7.691 -0.983 1.00 0.26 H new ATOM 0 HG LEU A 68 2.655 -8.739 0.878 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.066 -6.979 -0.095 1.00 0.27 H new ATOM 0 HD12 LEU A 68 3.564 -8.174 -1.314 1.00 0.27 H new ATOM 0 HD13 LEU A 68 2.771 -6.583 -1.249 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.605 -6.455 1.814 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.250 -6.048 0.733 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.038 -7.278 2.002 1.00 0.35 H new ATOM 851 N LYS A 69 -2.325 -8.630 -0.082 1.00 0.33 N ATOM 852 CA LYS A 69 -3.681 -8.884 -0.555 1.00 0.40 C ATOM 853 C LYS A 69 -3.876 -8.457 -2.008 1.00 0.35 C ATOM 854 O LYS A 69 -4.367 -9.239 -2.817 1.00 0.62 O ATOM 855 CB LYS A 69 -4.711 -8.187 0.345 1.00 0.48 C ATOM 856 CG LYS A 69 -4.826 -8.777 1.749 1.00 0.69 C ATOM 857 CD LYS A 69 -3.637 -8.414 2.632 1.00 1.45 C ATOM 858 CE LYS A 69 -3.715 -9.095 3.993 1.00 1.54 C ATOM 859 NZ LYS A 69 -3.541 -10.570 3.892 1.00 2.01 N ATOM 0 H LYS A 69 -2.221 -7.763 0.446 1.00 0.33 H new ATOM 0 HA LYS A 69 -3.837 -9.962 -0.506 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -4.448 -7.132 0.428 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -5.688 -8.235 -0.137 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.744 -8.420 2.216 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.905 -9.862 1.679 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.712 -8.703 2.133 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.601 -7.333 2.768 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -2.947 -8.684 4.648 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -4.678 -8.875 4.453 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -2.927 -10.901 4.664 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -4.469 -11.035 3.964 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -3.105 -10.806 2.978 1.00 2.01 H new ATOM 873 N ASP A 70 -3.505 -7.226 -2.341 1.00 0.22 N ATOM 874 CA ASP A 70 -3.701 -6.732 -3.704 1.00 0.18 C ATOM 875 C ASP A 70 -2.500 -5.919 -4.163 1.00 0.15 C ATOM 876 O ASP A 70 -1.616 -6.429 -4.847 1.00 0.21 O ATOM 877 CB ASP A 70 -4.966 -5.875 -3.799 1.00 0.23 C ATOM 878 CG ASP A 70 -5.724 -6.112 -5.095 1.00 0.69 C ATOM 879 OD1 ASP A 70 -5.235 -5.690 -6.165 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.812 -6.724 -5.051 1.00 1.07 O ATOM 0 H ASP A 70 -3.074 -6.560 -1.700 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.812 -7.599 -4.355 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -5.617 -6.097 -2.953 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.696 -4.822 -3.726 1.00 0.23 H new ATOM 885 N LEU A 71 -2.468 -4.654 -3.776 1.00 0.14 N ATOM 886 CA LEU A 71 -1.351 -3.787 -4.104 1.00 0.13 C ATOM 887 C LEU A 71 -0.609 -3.374 -2.853 1.00 0.13 C ATOM 888 O LEU A 71 -1.027 -3.671 -1.730 1.00 0.15 O ATOM 889 CB LEU A 71 -1.809 -2.496 -4.789 1.00 0.12 C ATOM 890 CG LEU A 71 -2.320 -2.591 -6.226 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.585 -3.662 -7.007 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.824 -2.804 -6.254 1.00 0.12 C ATOM 0 H LEU A 71 -3.206 -4.205 -3.233 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.712 -4.361 -4.775 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.600 -2.058 -4.181 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -0.973 -1.796 -4.777 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.113 -1.641 -6.718 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -1.974 -3.702 -8.024 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.521 -3.427 -7.034 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.731 -4.629 -6.525 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.163 -2.868 -7.288 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.070 -3.729 -5.733 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.319 -1.967 -5.761 1.00 0.12 H new ATOM 904 N VAL A 72 0.493 -2.688 -3.077 1.00 0.14 N ATOM 905 CA VAL A 72 1.164 -1.929 -2.044 1.00 0.14 C ATOM 906 C VAL A 72 1.225 -0.486 -2.533 1.00 0.14 C ATOM 907 O VAL A 72 0.960 -0.230 -3.703 1.00 0.16 O ATOM 908 CB VAL A 72 2.587 -2.480 -1.709 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.767 -3.893 -2.240 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.699 -1.566 -2.209 1.00 0.21 C ATOM 0 H VAL A 72 0.951 -2.642 -3.987 1.00 0.14 H new ATOM 0 HA VAL A 72 0.609 -2.008 -1.109 1.00 0.14 H new ATOM 0 HB VAL A 72 2.663 -2.508 -0.622 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.766 -4.250 -1.992 1.00 0.25 H new ATOM 0 HG12 VAL A 72 2.024 -4.549 -1.787 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.640 -3.894 -3.323 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.667 -1.995 -1.950 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.626 -1.463 -3.292 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.601 -0.585 -1.743 1.00 0.21 H new ATOM 920 N GLY A 73 1.535 0.452 -1.668 1.00 0.15 N ATOM 921 CA GLY A 73 1.596 1.831 -2.095 1.00 0.18 C ATOM 922 C GLY A 73 2.792 2.546 -1.527 1.00 0.22 C ATOM 923 O GLY A 73 2.998 2.543 -0.317 1.00 0.37 O ATOM 0 H GLY A 73 1.745 0.291 -0.683 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.633 1.872 -3.184 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.686 2.346 -1.787 1.00 0.18 H new ATOM 927 N LEU A 74 3.594 3.158 -2.387 1.00 0.15 N ATOM 928 CA LEU A 74 4.780 3.843 -1.914 1.00 0.15 C ATOM 929 C LEU A 74 4.515 5.335 -1.818 1.00 0.14 C ATOM 930 O LEU A 74 3.831 5.911 -2.671 1.00 0.16 O ATOM 931 CB LEU A 74 6.036 3.519 -2.771 1.00 0.20 C ATOM 932 CG LEU A 74 6.232 4.235 -4.129 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.985 4.168 -4.990 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.705 5.677 -3.941 1.00 0.29 C ATOM 0 H LEU A 74 3.447 3.193 -3.396 1.00 0.15 H new ATOM 0 HA LEU A 74 5.007 3.473 -0.914 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.913 3.731 -2.160 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.033 2.446 -2.964 1.00 0.20 H new ATOM 0 HG LEU A 74 7.018 3.699 -4.661 1.00 0.22 H new ATOM 0 HD11 LEU A 74 5.166 4.683 -5.934 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.735 3.126 -5.187 1.00 0.24 H new ATOM 0 HD13 LEU A 74 4.157 4.648 -4.469 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.832 6.148 -4.916 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.964 6.231 -3.364 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.656 5.681 -3.409 1.00 0.29 H new ATOM 946 N ASN A 75 5.030 5.933 -0.751 1.00 0.18 N ATOM 947 CA ASN A 75 4.899 7.367 -0.513 1.00 0.20 C ATOM 948 C ASN A 75 3.439 7.786 -0.658 1.00 0.22 C ATOM 949 O ASN A 75 3.085 8.661 -1.447 1.00 0.28 O ATOM 950 CB ASN A 75 5.804 8.123 -1.478 1.00 0.25 C ATOM 951 CG ASN A 75 6.309 9.422 -0.902 1.00 0.91 C ATOM 952 OD1 ASN A 75 5.731 10.484 -1.126 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.383 9.338 -0.130 1.00 0.92 N ATOM 0 H ASN A 75 5.550 5.439 -0.026 1.00 0.18 H new ATOM 0 HA ASN A 75 5.210 7.608 0.503 1.00 0.20 H new ATOM 0 HB2 ASN A 75 6.653 7.493 -1.743 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.258 8.326 -2.399 1.00 0.25 H new ATOM 0 HD21 ASN A 75 7.764 10.177 0.307 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.829 8.434 0.027 1.00 0.92 H new ATOM 960 N CYS A 76 2.607 7.113 0.115 1.00 0.24 N ATOM 961 CA CYS A 76 1.165 7.223 0.024 1.00 0.28 C ATOM 962 C CYS A 76 0.626 8.039 1.189 1.00 0.33 C ATOM 963 O CYS A 76 1.177 7.995 2.290 1.00 0.39 O ATOM 964 CB CYS A 76 0.593 5.807 0.046 1.00 0.33 C ATOM 965 SG CYS A 76 -1.163 5.669 -0.377 1.00 1.12 S ATOM 0 H CYS A 76 2.921 6.463 0.836 1.00 0.24 H new ATOM 0 HA CYS A 76 0.875 7.732 -0.895 1.00 0.28 H new ATOM 0 HB2 CYS A 76 1.165 5.192 -0.648 1.00 0.33 H new ATOM 0 HB3 CYS A 76 0.743 5.389 1.041 1.00 0.33 H new ATOM 970 N SER A 77 -0.440 8.784 0.951 1.00 0.35 N ATOM 971 CA SER A 77 -1.008 9.619 2.000 1.00 0.39 C ATOM 972 C SER A 77 -2.274 8.977 2.559 1.00 0.38 C ATOM 973 O SER A 77 -3.052 8.397 1.809 1.00 0.37 O ATOM 974 CB SER A 77 -1.317 11.015 1.455 1.00 0.43 C ATOM 975 OG SER A 77 -0.171 11.596 0.846 1.00 1.26 O ATOM 0 H SER A 77 -0.925 8.830 0.055 1.00 0.35 H new ATOM 0 HA SER A 77 -0.280 9.712 2.806 1.00 0.39 H new ATOM 0 HB2 SER A 77 -2.126 10.953 0.727 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.665 11.655 2.265 1.00 0.43 H new ATOM 0 HG SER A 77 -0.398 12.486 0.505 1.00 1.26 H new ATOM 981 N PRO A 78 -2.480 9.028 3.887 1.00 0.44 N ATOM 982 CA PRO A 78 -3.689 8.503 4.517 1.00 0.46 C ATOM 983 C PRO A 78 -4.867 9.470 4.416 1.00 0.47 C ATOM 984 O PRO A 78 -4.806 10.599 4.905 1.00 0.54 O ATOM 985 CB PRO A 78 -3.288 8.313 5.990 1.00 0.56 C ATOM 986 CG PRO A 78 -1.840 8.683 6.075 1.00 0.61 C ATOM 987 CD PRO A 78 -1.551 9.555 4.888 1.00 0.56 C ATOM 0 HA PRO A 78 -4.023 7.586 4.032 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.891 8.944 6.643 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.447 7.282 6.308 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.629 9.211 7.005 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.211 7.793 6.064 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.736 10.608 5.101 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.513 9.472 4.565 1.00 0.56 H new ATOM 995 N LEU A 79 -5.929 9.018 3.777 1.00 0.44 N ATOM 996 CA LEU A 79 -7.132 9.814 3.611 1.00 0.49 C ATOM 997 C LEU A 79 -8.137 9.433 4.687 1.00 0.57 C ATOM 998 O LEU A 79 -9.000 8.582 4.474 1.00 0.60 O ATOM 999 CB LEU A 79 -7.736 9.566 2.218 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.990 10.193 1.027 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -5.520 9.853 1.043 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -7.601 9.732 -0.284 1.00 0.86 C ATOM 0 H LEU A 79 -5.983 8.089 3.358 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.884 10.871 3.703 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -7.793 8.489 2.057 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.759 9.943 2.217 1.00 0.46 H new ATOM 0 HG LEU A 79 -7.090 11.275 1.118 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -5.030 10.315 0.186 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -5.070 10.227 1.963 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -5.396 8.771 0.992 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -7.062 10.185 -1.116 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -7.533 8.646 -0.355 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -8.648 10.033 -0.323 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.240 12.062 -5.983 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.562 10.795 -6.215 1.00 0.45 C ATOM 1145 C ALA A 91 -3.587 9.677 -6.349 1.00 0.39 C ATOM 1146 O ALA A 91 -4.774 9.889 -6.102 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.582 10.495 -5.088 1.00 0.45 C ATOM 0 HA ALA A 91 -1.995 10.865 -7.143 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.086 9.544 -5.281 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -0.837 11.288 -5.033 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.121 10.438 -4.142 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.125 8.490 -6.714 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.007 7.369 -6.999 1.00 0.26 C ATOM 1155 C GLN A 92 -4.642 6.834 -5.713 1.00 0.22 C ATOM 1156 O GLN A 92 -3.959 6.591 -4.722 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.220 6.287 -7.757 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.296 4.897 -7.158 1.00 0.24 C ATOM 1159 CD GLN A 92 -2.827 3.826 -8.116 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.310 2.698 -8.072 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -1.888 4.163 -8.984 1.00 0.78 N ATOM 0 H GLN A 92 -2.133 8.278 -6.820 1.00 0.29 H new ATOM 0 HA GLN A 92 -4.829 7.699 -7.634 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.587 6.244 -8.782 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.173 6.588 -7.805 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.689 4.861 -6.253 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.324 4.689 -6.861 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.513 5.112 -8.987 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.539 3.474 -9.650 1.00 0.78 H new ATOM 1170 N THR A 93 -5.953 6.666 -5.735 1.00 0.18 N ATOM 1171 CA THR A 93 -6.695 6.328 -4.537 1.00 0.17 C ATOM 1172 C THR A 93 -6.966 4.831 -4.419 1.00 0.17 C ATOM 1173 O THR A 93 -7.604 4.223 -5.280 1.00 0.21 O ATOM 1174 CB THR A 93 -8.025 7.095 -4.487 1.00 0.22 C ATOM 1175 OG1 THR A 93 -8.225 7.814 -5.715 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.037 8.061 -3.315 1.00 0.29 C ATOM 0 H THR A 93 -6.526 6.759 -6.574 1.00 0.18 H new ATOM 0 HA THR A 93 -6.070 6.620 -3.693 1.00 0.17 H new ATOM 0 HB THR A 93 -8.835 6.377 -4.357 1.00 0.22 H new ATOM 0 HG1 THR A 93 -9.076 8.299 -5.675 1.00 0.39 H new ATOM 0 HG21 THR A 93 -8.986 8.596 -3.294 1.00 0.29 H new ATOM 0 HG22 THR A 93 -7.913 7.506 -2.385 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.220 8.775 -3.423 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.466 4.256 -3.340 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.717 2.862 -3.004 1.00 0.16 C ATOM 1186 C VAL A 94 -7.068 2.736 -1.527 1.00 0.19 C ATOM 1187 O VAL A 94 -6.910 3.684 -0.762 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.502 1.957 -3.298 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.343 1.708 -4.789 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.232 2.565 -2.721 1.00 0.18 C ATOM 0 H VAL A 94 -5.872 4.743 -2.668 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.548 2.533 -3.629 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.680 0.995 -2.817 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.478 1.067 -4.961 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.238 1.220 -5.174 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.198 2.658 -5.303 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.386 1.913 -2.938 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.061 3.544 -3.169 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.339 2.674 -1.642 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.550 1.574 -1.134 1.00 0.20 N ATOM 1201 CA CYS A 95 -7.864 1.315 0.260 1.00 0.24 C ATOM 1202 C CYS A 95 -6.972 0.191 0.772 1.00 0.20 C ATOM 1203 O CYS A 95 -7.023 -0.928 0.264 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.340 0.945 0.413 1.00 0.29 C ATOM 1205 SG CYS A 95 -9.976 1.147 2.108 1.00 0.71 S ATOM 0 H CYS A 95 -7.734 0.791 -1.761 1.00 0.20 H new ATOM 0 HA CYS A 95 -7.681 2.214 0.848 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -9.932 1.562 -0.263 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.479 -0.091 0.104 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.232 0.813 2.143 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.147 0.492 1.760 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.131 -0.445 2.219 1.00 0.21 C ATOM 1212 C CYS A 96 -5.458 -0.960 3.618 1.00 0.22 C ATOM 1213 O CYS A 96 -6.097 -0.271 4.412 1.00 0.33 O ATOM 1214 CB CYS A 96 -3.768 0.246 2.192 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.418 1.104 0.617 1.00 0.61 S ATOM 0 H CYS A 96 -6.159 1.380 2.262 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.108 -1.308 1.554 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.718 0.967 3.008 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -2.990 -0.495 2.374 1.00 0.27 H new ATOM 1220 N THR A 97 -5.010 -2.183 3.910 1.00 0.20 N ATOM 1221 CA THR A 97 -5.370 -2.857 5.152 1.00 0.24 C ATOM 1222 C THR A 97 -4.497 -2.367 6.303 1.00 0.25 C ATOM 1223 O THR A 97 -4.925 -2.344 7.460 1.00 0.32 O ATOM 1224 CB THR A 97 -5.261 -4.397 5.007 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.700 -5.054 6.205 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.833 -4.828 4.695 1.00 0.28 C ATOM 0 H THR A 97 -4.397 -2.724 3.300 1.00 0.20 H new ATOM 0 HA THR A 97 -6.409 -2.612 5.375 1.00 0.24 H new ATOM 0 HB THR A 97 -5.905 -4.687 4.177 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.625 -6.025 6.092 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.793 -5.913 4.600 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.511 -4.370 3.760 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.172 -4.510 5.502 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.282 -1.953 5.965 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.330 -1.419 6.935 1.00 0.24 C ATOM 1236 C ASN A 98 -1.351 -0.503 6.219 1.00 0.21 C ATOM 1237 O ASN A 98 -1.150 -0.634 5.014 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.551 -2.535 7.653 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.356 -3.253 8.722 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -2.996 -4.272 8.460 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.325 -2.728 9.938 1.00 0.63 N ATOM 0 H ASN A 98 -2.927 -1.978 5.009 1.00 0.22 H new ATOM 0 HA ASN A 98 -2.892 -0.868 7.689 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.214 -3.263 6.915 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.659 -2.107 8.109 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -2.843 -3.169 10.697 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -1.783 -1.882 10.115 1.00 0.63 H new ATOM 1248 N THR A 99 -0.741 0.407 6.955 1.00 0.23 N ATOM 1249 CA THR A 99 0.208 1.342 6.377 1.00 0.23 C ATOM 1250 C THR A 99 1.430 1.467 7.275 1.00 0.22 C ATOM 1251 O THR A 99 1.317 1.396 8.503 1.00 0.26 O ATOM 1252 CB THR A 99 -0.437 2.728 6.158 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.518 3.644 5.603 1.00 0.40 O ATOM 1254 CG2 THR A 99 -0.990 3.286 7.461 1.00 0.42 C ATOM 0 H THR A 99 -0.886 0.519 7.958 1.00 0.23 H new ATOM 0 HA THR A 99 0.516 0.956 5.405 1.00 0.23 H new ATOM 0 HB THR A 99 -1.262 2.605 5.457 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.094 4.517 5.468 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.438 4.262 7.277 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.747 2.608 7.855 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.182 3.388 8.185 1.00 0.42 H new ATOM 1262 N TYR A 100 2.599 1.634 6.670 1.00 0.24 N ATOM 1263 CA TYR A 100 3.840 1.707 7.432 1.00 0.29 C ATOM 1264 C TYR A 100 4.752 2.797 6.883 1.00 0.26 C ATOM 1265 O TYR A 100 4.567 3.264 5.756 1.00 0.25 O ATOM 1266 CB TYR A 100 4.570 0.356 7.402 1.00 0.41 C ATOM 1267 CG TYR A 100 3.725 -0.814 7.853 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.491 -1.042 9.202 1.00 0.71 C ATOM 1269 CD2 TYR A 100 3.162 -1.690 6.933 1.00 0.58 C ATOM 1270 CE1 TYR A 100 2.720 -2.107 9.623 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.389 -2.758 7.345 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.169 -2.967 8.672 1.00 0.47 C ATOM 1273 OH TYR A 100 1.403 -4.022 9.109 1.00 0.62 O ATOM 0 H TYR A 100 2.714 1.721 5.660 1.00 0.24 H new ATOM 0 HA TYR A 100 3.585 1.952 8.463 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.920 0.167 6.387 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.453 0.419 8.038 1.00 0.41 H new ATOM 0 HD1 TYR A 100 3.920 -0.375 9.935 1.00 0.71 H new ATOM 0 HD2 TYR A 100 3.332 -1.533 5.878 1.00 0.58 H new ATOM 0 HE1 TYR A 100 2.545 -2.273 10.676 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.959 -3.427 6.614 1.00 0.61 H new ATOM 0 HH TYR A 100 1.084 -4.536 8.338 1.00 0.62 H new ATOM 1283 N GLN A 101 5.724 3.212 7.697 1.00 0.28 N ATOM 1284 CA GLN A 101 6.746 4.168 7.273 1.00 0.28 C ATOM 1285 C GLN A 101 6.152 5.521 6.902 1.00 0.30 C ATOM 1286 O GLN A 101 6.652 6.194 6.001 1.00 0.34 O ATOM 1287 CB GLN A 101 7.527 3.611 6.085 1.00 0.25 C ATOM 1288 CG GLN A 101 8.630 2.649 6.473 1.00 0.27 C ATOM 1289 CD GLN A 101 9.775 3.348 7.178 1.00 0.31 C ATOM 1290 OE1 GLN A 101 10.477 2.755 7.995 1.00 0.80 O ATOM 1291 NE2 GLN A 101 9.947 4.626 6.881 1.00 0.67 N ATOM 0 H GLN A 101 5.824 2.897 8.662 1.00 0.28 H new ATOM 0 HA GLN A 101 7.415 4.319 8.120 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.835 3.103 5.414 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.961 4.441 5.527 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.223 1.875 7.124 1.00 0.27 H new ATOM 0 HG3 GLN A 101 9.006 2.150 5.580 1.00 0.27 H new ATOM 0 HE21 GLN A 101 9.340 5.077 6.196 1.00 0.67 H new ATOM 0 HE22 GLN A 101 10.687 5.160 7.337 1.00 0.67 H new ATOM 1300 N HIS A 102 5.081 5.903 7.589 1.00 0.35 N ATOM 1301 CA HIS A 102 4.405 7.185 7.361 1.00 0.40 C ATOM 1302 C HIS A 102 3.769 7.260 5.973 1.00 0.34 C ATOM 1303 O HIS A 102 3.150 8.264 5.624 1.00 0.38 O ATOM 1304 CB HIS A 102 5.365 8.366 7.559 1.00 0.49 C ATOM 1305 CG HIS A 102 5.753 8.597 8.985 1.00 1.01 C ATOM 1306 ND1 HIS A 102 5.155 9.546 9.782 1.00 1.49 N ATOM 1307 CD2 HIS A 102 6.689 7.998 9.758 1.00 1.41 C ATOM 1308 CE1 HIS A 102 5.704 9.521 10.981 1.00 2.12 C ATOM 1309 NE2 HIS A 102 6.637 8.590 10.993 1.00 2.09 N ATOM 0 H HIS A 102 4.653 5.336 8.321 1.00 0.35 H new ATOM 0 HA HIS A 102 3.608 7.251 8.102 1.00 0.40 H new ATOM 0 HB2 HIS A 102 6.266 8.192 6.971 1.00 0.49 H new ATOM 0 HB3 HIS A 102 4.899 9.270 7.168 1.00 0.49 H new ATOM 0 HD2 HIS A 102 7.353 7.201 9.457 1.00 1.41 H new ATOM 0 HE1 HIS A 102 5.435 10.156 11.812 1.00 2.12 H new ATOM 0 HE2 HIS A 102 7.225 8.349 11.791 1.00 2.09 H new ATOM 1318 N GLY A 103 3.914 6.200 5.190 1.00 0.28 N ATOM 1319 CA GLY A 103 3.309 6.169 3.881 1.00 0.25 C ATOM 1320 C GLY A 103 4.225 5.594 2.823 1.00 0.22 C ATOM 1321 O GLY A 103 3.771 5.283 1.727 1.00 0.22 O ATOM 0 H GLY A 103 4.440 5.363 5.441 1.00 0.28 H new ATOM 0 HA2 GLY A 103 2.394 5.578 3.923 1.00 0.25 H new ATOM 0 HA3 GLY A 103 3.022 7.181 3.595 1.00 0.25 H new ATOM 1325 N LEU A 104 5.518 5.454 3.139 1.00 0.22 N ATOM 1326 CA LEU A 104 6.492 4.925 2.178 1.00 0.22 C ATOM 1327 C LEU A 104 6.052 3.563 1.653 1.00 0.19 C ATOM 1328 O LEU A 104 6.284 3.234 0.494 1.00 0.21 O ATOM 1329 CB LEU A 104 7.883 4.784 2.798 1.00 0.26 C ATOM 1330 CG LEU A 104 8.430 6.015 3.523 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.883 5.796 3.890 1.00 0.36 C ATOM 1332 CD2 LEU A 104 8.276 7.267 2.688 1.00 0.34 C ATOM 0 H LEU A 104 5.912 5.698 4.048 1.00 0.22 H new ATOM 0 HA LEU A 104 6.541 5.641 1.358 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.860 3.953 3.503 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.584 4.513 2.008 1.00 0.26 H new ATOM 0 HG LEU A 104 7.849 6.156 4.434 1.00 0.31 H new ATOM 0 HD11 LEU A 104 10.265 6.677 4.406 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.966 4.928 4.544 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.465 5.625 2.985 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.675 8.121 3.235 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.821 7.149 1.751 1.00 0.34 H new ATOM 0 HD23 LEU A 104 7.220 7.435 2.475 1.00 0.34 H new ATOM 1344 N VAL A 105 5.449 2.769 2.523 1.00 0.19 N ATOM 1345 CA VAL A 105 4.873 1.493 2.126 1.00 0.19 C ATOM 1346 C VAL A 105 3.445 1.371 2.635 1.00 0.20 C ATOM 1347 O VAL A 105 3.096 1.893 3.699 1.00 0.41 O ATOM 1348 CB VAL A 105 5.696 0.304 2.650 1.00 0.26 C ATOM 1349 CG1 VAL A 105 7.015 0.182 1.899 1.00 0.86 C ATOM 1350 CG2 VAL A 105 5.943 0.457 4.134 1.00 0.69 C ATOM 0 H VAL A 105 5.345 2.987 3.514 1.00 0.19 H new ATOM 0 HA VAL A 105 4.882 1.466 1.036 1.00 0.19 H new ATOM 0 HB VAL A 105 5.127 -0.610 2.480 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.578 -0.666 2.288 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.817 0.030 0.838 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.595 1.095 2.032 1.00 0.86 H new ATOM 0 HG21 VAL A 105 6.526 -0.390 4.495 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.492 1.381 4.318 1.00 0.69 H new ATOM 0 HG23 VAL A 105 4.989 0.491 4.660 1.00 0.69 H new ATOM 1360 N ASN A 106 2.629 0.687 1.867 1.00 0.22 N ATOM 1361 CA ASN A 106 1.234 0.484 2.204 1.00 0.24 C ATOM 1362 C ASN A 106 0.849 -0.918 1.769 1.00 0.23 C ATOM 1363 O ASN A 106 1.342 -1.388 0.750 1.00 0.29 O ATOM 1364 CB ASN A 106 0.382 1.531 1.486 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.703 2.116 2.361 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -1.155 1.492 3.316 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.134 3.320 2.033 1.00 0.88 N ATOM 0 H ASN A 106 2.912 0.253 0.988 1.00 0.22 H new ATOM 0 HA ASN A 106 1.070 0.591 3.276 1.00 0.24 H new ATOM 0 HB2 ASN A 106 1.027 2.335 1.132 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -0.074 1.078 0.606 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -1.870 3.765 2.582 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -0.731 3.805 1.231 1.00 0.88 H new ATOM 1374 N VAL A 107 0.012 -1.606 2.529 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.275 -3.006 2.224 1.00 0.21 C ATOM 1376 C VAL A 107 -1.752 -3.281 2.034 1.00 0.20 C ATOM 1377 O VAL A 107 -2.606 -2.635 2.639 1.00 0.21 O ATOM 1378 CB VAL A 107 0.266 -3.962 3.305 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.785 -3.978 3.300 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.251 -3.586 4.681 1.00 0.27 C ATOM 0 H VAL A 107 -0.473 -1.232 3.345 1.00 0.20 H new ATOM 0 HA VAL A 107 0.239 -3.194 1.281 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.094 -4.963 3.069 1.00 0.26 H new ATOM 0 HG11 VAL A 107 2.144 -4.660 4.071 1.00 0.30 H new ATOM 0 HG12 VAL A 107 2.142 -4.312 2.326 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.160 -2.974 3.500 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.148 -4.279 5.422 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.066 -2.572 4.924 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.340 -3.637 4.687 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.034 -4.272 1.191 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.398 -4.673 0.927 1.00 0.20 C ATOM 1392 C GLY A 108 -4.206 -3.540 0.357 1.00 0.15 C ATOM 1393 O GLY A 108 -5.261 -3.194 0.883 1.00 0.16 O ATOM 0 H GLY A 108 -1.330 -4.807 0.683 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.403 -5.511 0.230 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -3.861 -5.023 1.850 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.709 -2.964 -0.723 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.319 -1.778 -1.287 1.00 0.13 C ATOM 1399 C CYS A 109 -5.226 -2.145 -2.440 1.00 0.13 C ATOM 1400 O CYS A 109 -4.804 -2.801 -3.385 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.242 -0.800 -1.748 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.196 -0.164 -0.396 1.00 0.43 S ATOM 0 H CYS A 109 -2.886 -3.299 -1.225 1.00 0.13 H new ATOM 0 HA CYS A 109 -4.921 -1.297 -0.516 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.607 -1.294 -2.484 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.719 0.041 -2.251 1.00 0.16 H new ATOM 1407 N THR A 110 -6.476 -1.745 -2.336 1.00 0.16 N ATOM 1408 CA THR A 110 -7.464 -2.035 -3.355 1.00 0.19 C ATOM 1409 C THR A 110 -8.023 -0.746 -3.955 1.00 0.20 C ATOM 1410 O THR A 110 -8.448 0.146 -3.223 1.00 0.21 O ATOM 1411 CB THR A 110 -8.606 -2.871 -2.754 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.008 -2.309 -1.495 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.171 -4.313 -2.556 1.00 0.30 C ATOM 0 H THR A 110 -6.836 -1.211 -1.545 1.00 0.16 H new ATOM 0 HA THR A 110 -6.980 -2.602 -4.150 1.00 0.19 H new ATOM 0 HB THR A 110 -9.448 -2.855 -3.446 1.00 0.24 H new ATOM 0 HG1 THR A 110 -9.017 -1.331 -1.561 1.00 0.25 H new ATOM 0 HG21 THR A 110 -8.994 -4.886 -2.130 1.00 0.30 H new ATOM 0 HG22 THR A 110 -7.889 -4.743 -3.517 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.317 -4.346 -1.879 1.00 0.30 H new ATOM 1421 N PRO A 111 -7.983 -0.621 -5.293 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.525 0.546 -6.006 1.00 0.25 C ATOM 1423 C PRO A 111 -9.955 0.859 -5.590 1.00 0.28 C ATOM 1424 O PRO A 111 -10.874 0.078 -5.837 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.469 0.127 -7.474 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.382 -0.888 -7.540 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.395 -1.607 -6.220 1.00 0.32 C ATOM 0 HA PRO A 111 -7.962 1.454 -5.792 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.421 -0.291 -7.802 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.255 0.978 -8.120 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.549 -1.583 -8.363 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.417 -0.413 -7.714 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -7.991 -2.519 -6.266 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.391 -1.898 -5.912 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.132 1.999 -4.939 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.428 2.375 -4.412 1.00 0.36 C ATOM 1437 C ILE A 112 -12.157 3.334 -5.350 1.00 0.52 C ATOM 1438 O ILE A 112 -11.658 4.412 -5.678 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.303 3.004 -3.003 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.660 3.520 -2.525 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.273 4.123 -2.994 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.634 4.108 -1.132 1.00 0.59 C ATOM 0 H ILE A 112 -9.391 2.678 -4.765 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.016 1.460 -4.332 1.00 0.36 H new ATOM 0 HB ILE A 112 -10.964 2.229 -2.316 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.016 4.278 -3.223 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.379 2.701 -2.550 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.205 4.547 -1.992 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.301 3.725 -3.286 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.573 4.900 -3.697 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.633 4.452 -0.864 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.309 3.347 -0.422 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -11.941 4.949 -1.105 1.00 0.59 H new