USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 329 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 32 CYS SG : rot 156:sc= 0.113 USER MOD Set 1.2: A 35 CYS SG : rot -53:sc= -2.57! USER MOD Set 1.3: A 51 HIS : no HE2:sc= -0.154 K(o=-4.5,f=-2.4) USER MOD Set 1.4: A 55 ASN : amide:sc= 0.378 K(o=-4.5,f=-3.4) USER MOD Set 1.5: A 56 HIS : no HD1:sc= -2.27! K(o=-4.5!,f=-2.4) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -112:sc= -0.934 (180deg=-2.75!) USER MOD Single : A 38 GLN : amide:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 41 TYR OH : rot -106:sc= 0.0451 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.539 K(o=-0.54,f=-4.3!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc=-0.00492 USER MOD Single : A 47 ASN : amide:sc= -1.03 K(o=-1,f=-4.5!) USER MOD Single : A 49 SER OG : rot 180:sc= -0.494 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -148:sc= -0.0175 (180deg=-0.0694) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -3.692 -1.909 1.664 1.00 0.00 N ATOM 78 CA LYS A 9 -3.325 -0.880 0.699 1.00 0.00 C ATOM 79 C LYS A 9 -2.497 0.217 1.361 1.00 0.00 C ATOM 80 O LYS A 9 -1.756 0.938 0.693 1.00 0.00 O ATOM 81 CB LYS A 9 -4.580 -0.274 0.066 1.00 0.00 C ATOM 82 CG LYS A 9 -5.055 -1.015 -1.171 1.00 0.00 C ATOM 83 CD LYS A 9 -5.969 -2.175 -0.810 1.00 0.00 C ATOM 84 CE LYS A 9 -6.291 -3.030 -2.026 1.00 0.00 C ATOM 85 NZ LYS A 9 -7.499 -2.539 -2.745 1.00 0.00 N ATOM 0 HA LYS A 9 -2.722 -1.347 -0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.382 -0.266 0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.379 0.764 -0.198 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.584 -0.325 -1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.194 -1.388 -1.726 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.493 -2.791 -0.047 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.893 -1.791 -0.379 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.439 -3.030 -2.706 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.449 -4.062 -1.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.685 -3.148 -3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.318 -2.563 -2.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.339 -1.563 -3.066 1.00 0.00 H new ATOM 99 N VAL A 10 -2.627 0.337 2.678 1.00 0.00 N ATOM 100 CA VAL A 10 -1.888 1.344 3.431 1.00 0.00 C ATOM 101 C VAL A 10 -0.388 1.075 3.383 1.00 0.00 C ATOM 102 O VAL A 10 0.412 1.887 3.848 1.00 0.00 O ATOM 103 CB VAL A 10 -2.344 1.391 4.902 1.00 0.00 C ATOM 104 CG1 VAL A 10 -2.081 0.058 5.585 1.00 0.00 C ATOM 105 CG2 VAL A 10 -1.646 2.524 5.639 1.00 0.00 C ATOM 0 H VAL A 10 -3.237 -0.251 3.246 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.096 2.306 2.963 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.417 1.579 4.926 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.409 0.110 6.623 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.631 -0.730 5.070 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.014 -0.163 5.553 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.979 2.543 6.677 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.568 2.369 5.607 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.890 3.473 5.162 1.00 0.00 H new ATOM 115 N TRP A 11 -0.016 -0.067 2.818 1.00 0.00 N ATOM 116 CA TRP A 11 1.390 -0.442 2.709 1.00 0.00 C ATOM 117 C TRP A 11 2.045 0.242 1.515 1.00 0.00 C ATOM 118 O TRP A 11 3.233 0.562 1.544 1.00 0.00 O ATOM 119 CB TRP A 11 1.525 -1.961 2.580 1.00 0.00 C ATOM 120 CG TRP A 11 1.209 -2.695 3.848 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.309 -3.711 4.004 1.00 0.00 C ATOM 122 CD2 TRP A 11 1.789 -2.469 5.137 1.00 0.00 C ATOM 123 NE1 TRP A 11 0.296 -4.130 5.312 1.00 0.00 N ATOM 124 CE2 TRP A 11 1.196 -3.385 6.027 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.755 -1.584 5.625 1.00 0.00 C ATOM 126 CZ2 TRP A 11 1.536 -3.437 7.376 1.00 0.00 C ATOM 127 CZ3 TRP A 11 3.091 -1.638 6.964 1.00 0.00 C ATOM 128 CH2 TRP A 11 2.484 -2.559 7.827 1.00 0.00 C ATOM 0 H TRP A 11 -0.667 -0.749 2.428 1.00 0.00 H new ATOM 0 HA TRP A 11 1.899 -0.114 3.615 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.861 -2.312 1.790 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.542 -2.203 2.272 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.302 -4.124 3.215 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.289 -4.875 5.690 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.230 -0.871 4.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.068 -4.146 8.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.835 -0.958 7.352 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.770 -2.577 8.868 1.00 0.00 H new ATOM 139 N LYS A 12 1.263 0.465 0.464 1.00 0.00 N ATOM 140 CA LYS A 12 1.766 1.113 -0.741 1.00 0.00 C ATOM 141 C LYS A 12 2.250 2.527 -0.437 1.00 0.00 C ATOM 142 O LYS A 12 3.181 3.025 -1.071 1.00 0.00 O ATOM 143 CB LYS A 12 0.677 1.156 -1.815 1.00 0.00 C ATOM 144 CG LYS A 12 1.007 2.073 -2.980 1.00 0.00 C ATOM 145 CD LYS A 12 1.901 1.382 -3.997 1.00 0.00 C ATOM 146 CE LYS A 12 1.100 0.477 -4.920 1.00 0.00 C ATOM 147 NZ LYS A 12 1.983 -0.374 -5.765 1.00 0.00 N ATOM 0 H LYS A 12 0.277 0.206 0.423 1.00 0.00 H new ATOM 0 HA LYS A 12 2.610 0.530 -1.111 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.512 0.147 -2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.258 1.483 -1.360 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.085 2.395 -3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.502 2.970 -2.609 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.428 2.131 -4.588 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.658 0.795 -3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.444 -0.159 -4.326 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.461 1.085 -5.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.399 -0.976 -6.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.592 0.232 -6.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.575 -0.973 -5.155 1.00 0.00 H new ATOM 161 N TYR A 13 1.615 3.168 0.538 1.00 0.00 N ATOM 162 CA TYR A 13 1.981 4.525 0.926 1.00 0.00 C ATOM 163 C TYR A 13 3.209 4.521 1.831 1.00 0.00 C ATOM 164 O TYR A 13 4.176 5.242 1.587 1.00 0.00 O ATOM 165 CB TYR A 13 0.811 5.207 1.638 1.00 0.00 C ATOM 166 CG TYR A 13 -0.406 5.393 0.761 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.565 6.542 -0.005 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.398 4.422 0.699 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.676 6.717 -0.807 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.511 4.588 -0.102 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.646 5.738 -0.853 1.00 0.00 C ATOM 172 OH TYR A 13 -3.754 5.908 -1.650 1.00 0.00 O ATOM 0 H TYR A 13 0.844 2.770 1.074 1.00 0.00 H new ATOM 0 HA TYR A 13 2.222 5.082 0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.533 4.615 2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.137 6.181 2.004 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.193 7.311 0.027 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.297 3.522 1.287 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.784 7.616 -1.395 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.271 3.822 -0.140 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.339 5.126 -1.568 1.00 0.00 H new ATOM 182 N PHE A 14 3.163 3.701 2.876 1.00 0.00 N ATOM 183 CA PHE A 14 4.271 3.602 3.819 1.00 0.00 C ATOM 184 C PHE A 14 5.110 2.357 3.542 1.00 0.00 C ATOM 185 O PHE A 14 4.582 1.252 3.429 1.00 0.00 O ATOM 186 CB PHE A 14 3.744 3.567 5.255 1.00 0.00 C ATOM 187 CG PHE A 14 2.883 4.746 5.607 1.00 0.00 C ATOM 188 CD1 PHE A 14 3.446 5.904 6.119 1.00 0.00 C ATOM 189 CD2 PHE A 14 1.510 4.697 5.424 1.00 0.00 C ATOM 190 CE1 PHE A 14 2.655 6.990 6.444 1.00 0.00 C ATOM 191 CE2 PHE A 14 0.714 5.780 5.747 1.00 0.00 C ATOM 192 CZ PHE A 14 1.288 6.928 6.256 1.00 0.00 C ATOM 0 H PHE A 14 2.371 3.096 3.091 1.00 0.00 H new ATOM 0 HA PHE A 14 4.904 4.481 3.693 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.170 2.652 5.401 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.589 3.526 5.943 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.515 5.959 6.266 1.00 0.00 H new ATOM 0 HD2 PHE A 14 1.057 3.802 5.024 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.105 7.886 6.845 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.355 5.728 5.601 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.669 7.777 6.507 1.00 0.00 H new ATOM 202 N GLY A 15 6.421 2.547 3.434 1.00 0.00 N ATOM 203 CA GLY A 15 7.313 1.433 3.171 1.00 0.00 C ATOM 204 C GLY A 15 7.250 0.373 4.252 1.00 0.00 C ATOM 205 O GLY A 15 6.644 0.582 5.303 1.00 0.00 O ATOM 0 H GLY A 15 6.882 3.453 3.524 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.056 0.985 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.335 1.802 3.087 1.00 0.00 H new ATOM 435 N ILE A 30 8.218 1.755 10.463 1.00 0.00 N ATOM 436 CA ILE A 30 7.586 2.279 9.259 1.00 0.00 C ATOM 437 C ILE A 30 7.855 3.772 9.101 1.00 0.00 C ATOM 438 O ILE A 30 8.122 4.471 10.079 1.00 0.00 O ATOM 439 CB ILE A 30 6.064 2.042 9.272 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.751 0.624 9.755 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.479 2.277 7.888 1.00 0.00 C ATOM 442 CD1 ILE A 30 4.275 0.370 9.967 1.00 0.00 C ATOM 0 HA ILE A 30 8.022 1.742 8.416 1.00 0.00 H new ATOM 0 HB ILE A 30 5.607 2.750 9.963 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.134 -0.092 9.027 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.281 0.442 10.690 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.403 2.105 7.914 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.675 3.304 7.579 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.939 1.590 7.177 1.00 0.00 H new ATOM 0 HD11 ILE A 30 4.128 -0.654 10.309 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.891 1.062 10.717 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.742 0.519 9.028 1.00 0.00 H new ATOM 454 N TYR A 31 7.782 4.253 7.866 1.00 0.00 N ATOM 455 CA TYR A 31 8.018 5.663 7.580 1.00 0.00 C ATOM 456 C TYR A 31 7.154 6.135 6.414 1.00 0.00 C ATOM 457 O TYR A 31 6.548 5.328 5.709 1.00 0.00 O ATOM 458 CB TYR A 31 9.496 5.900 7.262 1.00 0.00 C ATOM 459 CG TYR A 31 9.855 5.633 5.818 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.873 4.339 5.313 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.177 6.676 4.958 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.201 4.091 3.995 1.00 0.00 C ATOM 463 CE2 TYR A 31 10.506 6.438 3.638 1.00 0.00 C ATOM 464 CZ TYR A 31 10.517 5.144 3.161 1.00 0.00 C ATOM 465 OH TYR A 31 10.843 4.901 1.846 1.00 0.00 O ATOM 0 H TYR A 31 7.561 3.688 7.046 1.00 0.00 H new ATOM 0 HA TYR A 31 7.746 6.237 8.466 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.751 6.931 7.506 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.104 5.261 7.903 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.626 3.512 5.963 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.170 7.690 5.328 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.210 3.079 3.619 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.753 7.260 2.983 1.00 0.00 H new ATOM 0 HH TYR A 31 11.038 5.749 1.395 1.00 0.00 H new ATOM 475 N CYS A 32 7.104 7.448 6.217 1.00 0.00 N ATOM 476 CA CYS A 32 6.316 8.030 5.137 1.00 0.00 C ATOM 477 C CYS A 32 7.214 8.474 3.986 1.00 0.00 C ATOM 478 O CYS A 32 7.988 9.422 4.120 1.00 0.00 O ATOM 479 CB CYS A 32 5.505 9.220 5.654 1.00 0.00 C ATOM 480 SG CYS A 32 4.151 9.734 4.549 1.00 0.00 S ATOM 0 H CYS A 32 7.600 8.129 6.791 1.00 0.00 H new ATOM 0 HA CYS A 32 5.632 7.266 4.767 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.088 8.966 6.628 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.176 10.065 5.806 1.00 0.00 H new ATOM 0 HG CYS A 32 3.236 10.347 5.240 1.00 0.00 H new ATOM 485 N ARG A 33 7.104 7.783 2.857 1.00 0.00 N ATOM 486 CA ARG A 33 7.906 8.105 1.683 1.00 0.00 C ATOM 487 C ARG A 33 7.282 9.253 0.896 1.00 0.00 C ATOM 488 O ARG A 33 7.612 9.471 -0.270 1.00 0.00 O ATOM 489 CB ARG A 33 8.050 6.875 0.784 1.00 0.00 C ATOM 490 CG ARG A 33 6.721 6.294 0.329 1.00 0.00 C ATOM 491 CD ARG A 33 6.285 6.878 -1.005 1.00 0.00 C ATOM 492 NE ARG A 33 7.256 6.612 -2.063 1.00 0.00 N ATOM 493 CZ ARG A 33 6.950 6.593 -3.355 1.00 0.00 C ATOM 494 NH1 ARG A 33 5.705 6.825 -3.748 1.00 0.00 N ATOM 495 NH2 ARG A 33 7.890 6.343 -4.258 1.00 0.00 N ATOM 0 H ARG A 33 6.467 6.996 2.730 1.00 0.00 H new ATOM 0 HA ARG A 33 8.894 8.416 2.023 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.639 7.144 -0.093 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.608 6.107 1.320 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.807 5.211 0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.958 6.494 1.082 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.319 6.458 -1.286 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.147 7.954 -0.902 1.00 0.00 H new ATOM 0 HE ARG A 33 8.223 6.431 -1.794 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.980 7.019 -3.057 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.472 6.810 -4.741 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.849 6.165 -3.960 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.653 6.329 -5.250 1.00 0.00 H new ATOM 509 N ILE A 34 6.378 9.983 1.541 1.00 0.00 N ATOM 510 CA ILE A 34 5.708 11.109 0.902 1.00 0.00 C ATOM 511 C ILE A 34 6.159 12.433 1.509 1.00 0.00 C ATOM 512 O ILE A 34 6.475 13.382 0.791 1.00 0.00 O ATOM 513 CB ILE A 34 4.177 10.996 1.024 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.697 9.656 0.463 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.502 12.152 0.301 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.237 9.374 0.739 1.00 0.00 C ATOM 0 H ILE A 34 6.093 9.815 2.506 1.00 0.00 H new ATOM 0 HA ILE A 34 5.983 11.083 -0.152 1.00 0.00 H new ATOM 0 HB ILE A 34 3.906 11.045 2.079 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.864 9.641 -0.614 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.301 8.855 0.890 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.420 12.059 0.396 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.825 13.095 0.742 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.777 12.132 -0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.966 8.408 0.313 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.067 9.356 1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.624 10.154 0.288 1.00 0.00 H new ATOM 528 N CYS A 35 6.188 12.490 2.836 1.00 0.00 N ATOM 529 CA CYS A 35 6.601 13.697 3.542 1.00 0.00 C ATOM 530 C CYS A 35 7.762 13.404 4.488 1.00 0.00 C ATOM 531 O CYS A 35 7.856 13.984 5.569 1.00 0.00 O ATOM 532 CB CYS A 35 5.425 14.283 4.326 1.00 0.00 C ATOM 533 SG CYS A 35 4.896 13.267 5.742 1.00 0.00 S ATOM 0 H CYS A 35 5.930 11.713 3.445 1.00 0.00 H new ATOM 0 HA CYS A 35 6.934 14.425 2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.700 15.274 4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.580 14.413 3.650 1.00 0.00 H new ATOM 0 HG CYS A 35 4.659 12.053 5.341 1.00 0.00 H new ATOM 538 N MET A 36 8.643 12.500 4.072 1.00 0.00 N ATOM 539 CA MET A 36 9.798 12.131 4.881 1.00 0.00 C ATOM 540 C MET A 36 9.457 12.175 6.367 1.00 0.00 C ATOM 541 O MET A 36 10.225 12.697 7.175 1.00 0.00 O ATOM 542 CB MET A 36 10.973 13.066 4.588 1.00 0.00 C ATOM 543 CG MET A 36 11.803 12.641 3.388 1.00 0.00 C ATOM 544 SD MET A 36 10.942 12.889 1.824 1.00 0.00 S ATOM 545 CE MET A 36 10.215 11.271 1.576 1.00 0.00 C ATOM 0 H MET A 36 8.579 12.010 3.180 1.00 0.00 H new ATOM 0 HA MET A 36 10.081 11.111 4.621 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.592 14.073 4.418 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.617 13.113 5.466 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.736 13.205 3.378 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.068 11.589 3.489 1.00 0.00 H new ATOM 0 HE1 MET A 36 10.689 10.786 0.723 1.00 0.00 H new ATOM 0 HE2 MET A 36 10.365 10.664 2.469 1.00 0.00 H new ATOM 0 HE3 MET A 36 9.147 11.377 1.385 1.00 0.00 H new ATOM 555 N ALA A 37 8.301 11.623 6.721 1.00 0.00 N ATOM 556 CA ALA A 37 7.860 11.598 8.110 1.00 0.00 C ATOM 557 C ALA A 37 7.745 10.167 8.624 1.00 0.00 C ATOM 558 O ALA A 37 7.125 9.317 7.986 1.00 0.00 O ATOM 559 CB ALA A 37 6.529 12.321 8.254 1.00 0.00 C ATOM 0 H ALA A 37 7.653 11.187 6.065 1.00 0.00 H new ATOM 0 HA ALA A 37 8.608 12.113 8.712 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.212 12.295 9.296 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.641 13.357 7.935 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.779 11.830 7.634 1.00 0.00 H new ATOM 565 N GLN A 38 8.348 9.908 9.780 1.00 0.00 N ATOM 566 CA GLN A 38 8.314 8.578 10.378 1.00 0.00 C ATOM 567 C GLN A 38 6.916 8.249 10.892 1.00 0.00 C ATOM 568 O GLN A 38 6.105 9.144 11.132 1.00 0.00 O ATOM 569 CB GLN A 38 9.326 8.484 11.520 1.00 0.00 C ATOM 570 CG GLN A 38 9.871 7.081 11.736 1.00 0.00 C ATOM 571 CD GLN A 38 10.584 6.930 13.065 1.00 0.00 C ATOM 572 OE1 GLN A 38 11.755 6.551 13.115 1.00 0.00 O ATOM 573 NE2 GLN A 38 9.880 7.225 14.151 1.00 0.00 N ATOM 0 H GLN A 38 8.866 10.601 10.321 1.00 0.00 H new ATOM 0 HA GLN A 38 8.578 7.853 9.608 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.156 9.160 11.315 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.855 8.828 12.441 1.00 0.00 H new ATOM 0 HG2 GLN A 38 9.051 6.365 11.685 1.00 0.00 H new ATOM 0 HG3 GLN A 38 10.560 6.835 10.928 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.912 7.535 14.063 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.307 7.141 15.074 1.00 0.00 H new ATOM 582 N ILE A 39 6.641 6.959 11.058 1.00 0.00 N ATOM 583 CA ILE A 39 5.342 6.512 11.545 1.00 0.00 C ATOM 584 C ILE A 39 5.497 5.512 12.685 1.00 0.00 C ATOM 585 O ILE A 39 6.337 4.615 12.628 1.00 0.00 O ATOM 586 CB ILE A 39 4.512 5.866 10.420 1.00 0.00 C ATOM 587 CG1 ILE A 39 4.467 6.785 9.197 1.00 0.00 C ATOM 588 CG2 ILE A 39 3.105 5.559 10.910 1.00 0.00 C ATOM 589 CD1 ILE A 39 3.974 8.181 9.509 1.00 0.00 C ATOM 0 H ILE A 39 7.300 6.206 10.862 1.00 0.00 H new ATOM 0 HA ILE A 39 4.820 7.397 11.909 1.00 0.00 H new ATOM 0 HB ILE A 39 4.988 4.929 10.130 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.465 6.849 8.764 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.819 6.340 8.442 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.530 5.103 10.104 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.156 4.871 11.754 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.619 6.483 11.224 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.968 8.777 8.597 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.964 8.128 9.914 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.635 8.645 10.241 1.00 0.00 H new ATOM 601 N ALA A 40 4.679 5.672 13.720 1.00 0.00 N ATOM 602 CA ALA A 40 4.722 4.781 14.873 1.00 0.00 C ATOM 603 C ALA A 40 3.687 3.668 14.745 1.00 0.00 C ATOM 604 O ALA A 40 2.486 3.905 14.877 1.00 0.00 O ATOM 605 CB ALA A 40 4.498 5.568 16.157 1.00 0.00 C ATOM 0 H ALA A 40 3.978 6.411 13.784 1.00 0.00 H new ATOM 0 HA ALA A 40 5.710 4.321 14.909 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.533 4.890 17.010 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.277 6.323 16.262 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.524 6.055 16.120 1.00 0.00 H new ATOM 611 N TYR A 41 4.161 2.454 14.488 1.00 0.00 N ATOM 612 CA TYR A 41 3.276 1.305 14.339 1.00 0.00 C ATOM 613 C TYR A 41 2.764 0.832 15.696 1.00 0.00 C ATOM 614 O TYR A 41 3.546 0.548 16.603 1.00 0.00 O ATOM 615 CB TYR A 41 4.006 0.162 13.631 1.00 0.00 C ATOM 616 CG TYR A 41 3.077 -0.844 12.989 1.00 0.00 C ATOM 617 CD1 TYR A 41 1.991 -0.429 12.229 1.00 0.00 C ATOM 618 CD2 TYR A 41 3.285 -2.209 13.145 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.139 -1.344 11.641 1.00 0.00 C ATOM 620 CE2 TYR A 41 2.439 -3.131 12.560 1.00 0.00 C ATOM 621 CZ TYR A 41 1.367 -2.694 11.809 1.00 0.00 C ATOM 622 OH TYR A 41 0.522 -3.610 11.226 1.00 0.00 O ATOM 0 H TYR A 41 5.152 2.240 14.379 1.00 0.00 H new ATOM 0 HA TYR A 41 2.422 1.612 13.735 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.661 0.579 12.866 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.643 -0.352 14.351 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.809 0.627 12.095 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.122 -2.555 13.733 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.299 -1.004 11.053 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.616 -4.189 12.690 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.052 -4.009 11.913 1.00 0.00 H new ATOM 632 N SER A 42 1.444 0.750 15.827 1.00 0.00 N ATOM 633 CA SER A 42 0.824 0.315 17.074 1.00 0.00 C ATOM 634 C SER A 42 -0.184 -0.801 16.819 1.00 0.00 C ATOM 635 O SER A 42 -1.386 -0.556 16.721 1.00 0.00 O ATOM 636 CB SER A 42 0.135 1.494 17.763 1.00 0.00 C ATOM 637 OG SER A 42 1.064 2.517 18.075 1.00 0.00 O ATOM 0 H SER A 42 0.783 0.979 15.085 1.00 0.00 H new ATOM 0 HA SER A 42 1.608 -0.070 17.726 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.645 1.893 17.115 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.353 1.151 18.675 1.00 0.00 H new ATOM 0 HG SER A 42 0.598 3.260 18.513 1.00 0.00 H new ATOM 643 N GLY A 43 0.315 -2.028 16.712 1.00 0.00 N ATOM 644 CA GLY A 43 -0.554 -3.164 16.469 1.00 0.00 C ATOM 645 C GLY A 43 -1.045 -3.223 15.036 1.00 0.00 C ATOM 646 O GLY A 43 -0.369 -3.765 14.163 1.00 0.00 O ATOM 0 H GLY A 43 1.306 -2.256 16.789 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.019 -4.084 16.704 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.410 -3.113 17.141 1.00 0.00 H new ATOM 650 N ASN A 44 -2.227 -2.665 14.794 1.00 0.00 N ATOM 651 CA ASN A 44 -2.809 -2.659 13.457 1.00 0.00 C ATOM 652 C ASN A 44 -2.424 -1.390 12.702 1.00 0.00 C ATOM 653 O ASN A 44 -1.695 -0.543 13.219 1.00 0.00 O ATOM 654 CB ASN A 44 -4.333 -2.773 13.541 1.00 0.00 C ATOM 655 CG ASN A 44 -4.780 -4.040 14.244 1.00 0.00 C ATOM 656 OD1 ASN A 44 -4.083 -4.558 15.117 1.00 0.00 O ATOM 657 ND2 ASN A 44 -5.948 -4.546 13.864 1.00 0.00 N ATOM 0 H ASN A 44 -2.800 -2.212 15.506 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.416 -3.518 12.913 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.731 -1.907 14.071 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.752 -2.752 12.535 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.301 -5.398 14.300 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -6.492 -4.083 13.136 1.00 0.00 H new ATOM 664 N THR A 45 -2.919 -1.265 11.475 1.00 0.00 N ATOM 665 CA THR A 45 -2.627 -0.101 10.648 1.00 0.00 C ATOM 666 C THR A 45 -3.611 1.030 10.923 1.00 0.00 C ATOM 667 O THR A 45 -4.077 1.698 10.000 1.00 0.00 O ATOM 668 CB THR A 45 -2.671 -0.451 9.148 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.989 -0.873 8.783 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.672 -1.550 8.820 1.00 0.00 C ATOM 0 H THR A 45 -3.524 -1.956 11.032 1.00 0.00 H new ATOM 0 HA THR A 45 -1.620 0.226 10.908 1.00 0.00 H new ATOM 0 HB THR A 45 -2.405 0.441 8.581 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.010 -1.092 7.828 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.721 -1.780 7.756 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.666 -1.215 9.073 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.912 -2.444 9.396 1.00 0.00 H new ATOM 678 N SER A 46 -3.924 1.240 12.197 1.00 0.00 N ATOM 679 CA SER A 46 -4.856 2.289 12.594 1.00 0.00 C ATOM 680 C SER A 46 -4.156 3.643 12.655 1.00 0.00 C ATOM 681 O SER A 46 -4.736 4.670 12.306 1.00 0.00 O ATOM 682 CB SER A 46 -5.477 1.962 13.953 1.00 0.00 C ATOM 683 OG SER A 46 -4.532 2.119 14.997 1.00 0.00 O ATOM 0 H SER A 46 -3.546 0.697 12.973 1.00 0.00 H new ATOM 0 HA SER A 46 -5.646 2.341 11.845 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.332 2.614 14.132 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.852 0.938 13.948 1.00 0.00 H new ATOM 0 HG SER A 46 -4.954 1.906 15.855 1.00 0.00 H new ATOM 689 N ASN A 47 -2.904 3.635 13.100 1.00 0.00 N ATOM 690 CA ASN A 47 -2.123 4.863 13.208 1.00 0.00 C ATOM 691 C ASN A 47 -1.604 5.299 11.841 1.00 0.00 C ATOM 692 O ASN A 47 -1.289 6.471 11.630 1.00 0.00 O ATOM 693 CB ASN A 47 -0.951 4.663 14.171 1.00 0.00 C ATOM 694 CG ASN A 47 0.241 5.532 13.819 1.00 0.00 C ATOM 695 OD1 ASN A 47 1.110 5.128 13.046 1.00 0.00 O ATOM 696 ND2 ASN A 47 0.287 6.732 14.385 1.00 0.00 N ATOM 0 H ASN A 47 -2.408 2.793 13.392 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.774 5.646 13.596 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -1.276 4.890 15.186 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.650 3.616 14.160 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.065 7.361 14.185 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -0.456 7.025 15.020 1.00 0.00 H new ATOM 703 N LEU A 48 -1.518 4.349 10.916 1.00 0.00 N ATOM 704 CA LEU A 48 -1.038 4.635 9.569 1.00 0.00 C ATOM 705 C LEU A 48 -1.947 5.641 8.869 1.00 0.00 C ATOM 706 O LEU A 48 -1.510 6.726 8.486 1.00 0.00 O ATOM 707 CB LEU A 48 -0.960 3.345 8.750 1.00 0.00 C ATOM 708 CG LEU A 48 0.332 2.540 8.888 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.498 3.290 8.263 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.616 2.234 10.352 1.00 0.00 C ATOM 0 H LEU A 48 -1.774 3.375 11.074 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.041 5.068 9.649 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.795 2.706 9.036 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.097 3.597 7.698 1.00 0.00 H new ATOM 0 HG LEU A 48 0.207 1.596 8.357 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.409 2.701 8.371 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.298 3.458 7.205 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.624 4.249 8.765 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.539 1.660 10.431 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.720 3.167 10.905 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.208 1.655 10.769 1.00 0.00 H new ATOM 722 N SER A 49 -3.214 5.273 8.707 1.00 0.00 N ATOM 723 CA SER A 49 -4.184 6.143 8.052 1.00 0.00 C ATOM 724 C SER A 49 -4.273 7.490 8.762 1.00 0.00 C ATOM 725 O SER A 49 -4.094 8.542 8.147 1.00 0.00 O ATOM 726 CB SER A 49 -5.561 5.476 8.024 1.00 0.00 C ATOM 727 OG SER A 49 -6.151 5.472 9.313 1.00 0.00 O ATOM 0 H SER A 49 -3.593 4.379 9.020 1.00 0.00 H new ATOM 0 HA SER A 49 -3.849 6.313 7.029 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.210 6.003 7.325 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.466 4.453 7.661 1.00 0.00 H new ATOM 0 HG SER A 49 -7.031 5.042 9.269 1.00 0.00 H new ATOM 733 N TYR A 50 -4.551 7.450 10.060 1.00 0.00 N ATOM 734 CA TYR A 50 -4.667 8.667 10.855 1.00 0.00 C ATOM 735 C TYR A 50 -3.677 9.725 10.378 1.00 0.00 C ATOM 736 O TYR A 50 -4.024 10.899 10.241 1.00 0.00 O ATOM 737 CB TYR A 50 -4.427 8.359 12.334 1.00 0.00 C ATOM 738 CG TYR A 50 -3.869 9.529 13.113 1.00 0.00 C ATOM 739 CD1 TYR A 50 -4.429 10.795 13.001 1.00 0.00 C ATOM 740 CD2 TYR A 50 -2.781 9.367 13.962 1.00 0.00 C ATOM 741 CE1 TYR A 50 -3.922 11.866 13.710 1.00 0.00 C ATOM 742 CE2 TYR A 50 -2.267 10.432 14.677 1.00 0.00 C ATOM 743 CZ TYR A 50 -2.841 11.680 14.547 1.00 0.00 C ATOM 744 OH TYR A 50 -2.333 12.744 15.256 1.00 0.00 O ATOM 0 H TYR A 50 -4.700 6.588 10.584 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.677 9.058 10.731 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -5.367 8.046 12.788 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.738 7.518 12.414 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -5.276 10.944 12.348 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.329 8.392 14.065 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.369 12.844 13.610 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.421 10.288 15.333 1.00 0.00 H new ATOM 0 HH TYR A 50 -1.574 12.443 15.798 1.00 0.00 H new ATOM 754 N HIS A 51 -2.443 9.301 10.125 1.00 0.00 N ATOM 755 CA HIS A 51 -1.402 10.212 9.661 1.00 0.00 C ATOM 756 C HIS A 51 -1.841 10.937 8.392 1.00 0.00 C ATOM 757 O HIS A 51 -1.996 12.159 8.385 1.00 0.00 O ATOM 758 CB HIS A 51 -0.104 9.446 9.402 1.00 0.00 C ATOM 759 CG HIS A 51 0.935 10.254 8.688 1.00 0.00 C ATOM 760 ND1 HIS A 51 1.829 11.077 9.342 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.223 10.362 7.370 1.00 0.00 C ATOM 762 CE1 HIS A 51 2.619 11.656 8.456 1.00 0.00 C ATOM 763 NE2 HIS A 51 2.272 11.239 7.252 1.00 0.00 N ATOM 0 H HIS A 51 -2.139 8.333 10.233 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.228 10.954 10.440 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.303 9.105 10.354 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.328 8.556 8.814 1.00 0.00 H new ATOM 0 HD1 HIS A 51 1.873 11.216 10.351 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.720 9.853 6.561 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.414 12.352 8.678 1.00 0.00 H new ATOM 771 N LEU A 52 -2.038 10.177 7.321 1.00 0.00 N ATOM 772 CA LEU A 52 -2.458 10.748 6.045 1.00 0.00 C ATOM 773 C LEU A 52 -3.734 11.568 6.209 1.00 0.00 C ATOM 774 O LEU A 52 -3.859 12.656 5.650 1.00 0.00 O ATOM 775 CB LEU A 52 -2.681 9.638 5.016 1.00 0.00 C ATOM 776 CG LEU A 52 -1.546 8.625 4.866 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.089 7.278 4.415 1.00 0.00 C ATOM 778 CD2 LEU A 52 -0.501 9.136 3.886 1.00 0.00 C ATOM 0 H LEU A 52 -1.914 9.165 7.310 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.666 11.409 5.692 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.590 9.099 5.284 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.859 10.100 4.045 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.070 8.495 5.838 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.267 6.570 4.314 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.799 6.906 5.154 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.591 7.391 3.454 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.299 8.402 3.792 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.963 9.296 2.912 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.089 10.077 4.251 1.00 0.00 H new ATOM 790 N GLU A 53 -4.677 11.038 6.982 1.00 0.00 N ATOM 791 CA GLU A 53 -5.942 11.722 7.221 1.00 0.00 C ATOM 792 C GLU A 53 -5.729 13.227 7.363 1.00 0.00 C ATOM 793 O GLU A 53 -6.259 14.017 6.582 1.00 0.00 O ATOM 794 CB GLU A 53 -6.617 11.171 8.479 1.00 0.00 C ATOM 795 CG GLU A 53 -6.957 9.693 8.388 1.00 0.00 C ATOM 796 CD GLU A 53 -8.189 9.327 9.194 1.00 0.00 C ATOM 797 OE1 GLU A 53 -9.143 10.133 9.215 1.00 0.00 O ATOM 798 OE2 GLU A 53 -8.198 8.237 9.803 1.00 0.00 O ATOM 0 H GLU A 53 -4.589 10.138 7.453 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.589 11.543 6.362 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.960 11.332 9.334 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.531 11.735 8.668 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.118 9.425 7.344 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.109 9.106 8.741 1.00 0.00 H new ATOM 805 N LYS A 54 -4.949 13.615 8.366 1.00 0.00 N ATOM 806 CA LYS A 54 -4.663 15.024 8.612 1.00 0.00 C ATOM 807 C LYS A 54 -3.527 15.513 7.719 1.00 0.00 C ATOM 808 O LYS A 54 -3.597 16.602 7.151 1.00 0.00 O ATOM 809 CB LYS A 54 -4.300 15.242 10.083 1.00 0.00 C ATOM 810 CG LYS A 54 -5.496 15.559 10.964 1.00 0.00 C ATOM 811 CD LYS A 54 -6.619 14.556 10.761 1.00 0.00 C ATOM 812 CE LYS A 54 -6.438 13.330 11.642 1.00 0.00 C ATOM 813 NZ LYS A 54 -6.761 13.618 13.067 1.00 0.00 N ATOM 0 H LYS A 54 -4.503 12.974 9.022 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.559 15.598 8.376 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.806 14.348 10.463 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.581 16.058 10.154 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.189 15.557 12.010 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.858 16.562 10.740 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -7.575 15.029 10.986 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.652 14.252 9.715 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -7.078 12.525 11.280 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.409 12.978 11.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -6.163 13.032 13.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.585 14.623 13.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.762 13.400 13.247 1.00 0.00 H new ATOM 827 N ASN A 55 -2.483 14.699 7.599 1.00 0.00 N ATOM 828 CA ASN A 55 -1.332 15.050 6.774 1.00 0.00 C ATOM 829 C ASN A 55 -1.729 15.155 5.305 1.00 0.00 C ATOM 830 O ASN A 55 -1.724 16.242 4.726 1.00 0.00 O ATOM 831 CB ASN A 55 -0.223 14.009 6.941 1.00 0.00 C ATOM 832 CG ASN A 55 0.499 14.141 8.269 1.00 0.00 C ATOM 833 OD1 ASN A 55 1.656 14.557 8.320 1.00 0.00 O ATOM 834 ND2 ASN A 55 -0.185 13.787 9.351 1.00 0.00 N ATOM 0 H ASN A 55 -2.410 13.793 8.062 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.962 16.021 7.103 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.651 13.010 6.861 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.495 14.114 6.128 1.00 0.00 H new ATOM 0 HD21 ASN A 55 0.247 13.855 10.272 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -1.143 13.447 9.261 1.00 0.00 H new ATOM 841 N HIS A 56 -2.072 14.018 4.707 1.00 0.00 N ATOM 842 CA HIS A 56 -2.472 13.983 3.305 1.00 0.00 C ATOM 843 C HIS A 56 -3.947 13.614 3.170 1.00 0.00 C ATOM 844 O HIS A 56 -4.318 12.440 3.143 1.00 0.00 O ATOM 845 CB HIS A 56 -1.612 12.983 2.532 1.00 0.00 C ATOM 846 CG HIS A 56 -0.150 13.084 2.844 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.707 13.927 2.169 1.00 0.00 N ATOM 848 CD2 HIS A 56 0.604 12.443 3.767 1.00 0.00 C ATOM 849 CE1 HIS A 56 1.926 13.798 2.661 1.00 0.00 C ATOM 850 NE2 HIS A 56 1.891 12.904 3.633 1.00 0.00 N ATOM 0 H HIS A 56 -2.081 13.110 5.171 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.324 14.978 2.886 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.954 11.973 2.756 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.759 13.140 1.463 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.258 11.706 4.477 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.802 14.333 2.326 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.689 12.605 4.193 1.00 0.00 H new ATOM 858 N PRO A 57 -4.808 14.638 3.085 1.00 0.00 N ATOM 859 CA PRO A 57 -6.255 14.446 2.952 1.00 0.00 C ATOM 860 C PRO A 57 -6.643 13.879 1.591 1.00 0.00 C ATOM 861 O PRO A 57 -7.623 13.145 1.470 1.00 0.00 O ATOM 862 CB PRO A 57 -6.818 15.860 3.123 1.00 0.00 C ATOM 863 CG PRO A 57 -5.706 16.762 2.712 1.00 0.00 C ATOM 864 CD PRO A 57 -4.436 16.062 3.111 1.00 0.00 C ATOM 0 HA PRO A 57 -6.639 13.729 3.678 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.701 16.012 2.503 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.117 16.045 4.155 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.729 16.946 1.638 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.788 17.732 3.203 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.623 16.278 2.417 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.101 16.372 4.101 1.00 0.00 H new ATOM 872 N GLU A 58 -5.866 14.225 0.568 1.00 0.00 N ATOM 873 CA GLU A 58 -6.130 13.750 -0.785 1.00 0.00 C ATOM 874 C GLU A 58 -5.770 12.273 -0.923 1.00 0.00 C ATOM 875 O GLU A 58 -6.565 11.475 -1.417 1.00 0.00 O ATOM 876 CB GLU A 58 -5.340 14.576 -1.802 1.00 0.00 C ATOM 877 CG GLU A 58 -3.837 14.541 -1.578 1.00 0.00 C ATOM 878 CD GLU A 58 -3.099 15.567 -2.416 1.00 0.00 C ATOM 879 OE1 GLU A 58 -3.595 16.708 -2.529 1.00 0.00 O ATOM 880 OE2 GLU A 58 -2.026 15.230 -2.959 1.00 0.00 O ATOM 0 H GLU A 58 -5.050 14.832 0.651 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.196 13.866 -0.982 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.558 14.208 -2.805 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.681 15.610 -1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.626 14.719 -0.523 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.461 13.546 -1.815 1.00 0.00 H new ATOM 887 N GLU A 59 -4.567 11.920 -0.482 1.00 0.00 N ATOM 888 CA GLU A 59 -4.102 10.540 -0.558 1.00 0.00 C ATOM 889 C GLU A 59 -4.987 9.620 0.279 1.00 0.00 C ATOM 890 O GLU A 59 -5.362 8.533 -0.161 1.00 0.00 O ATOM 891 CB GLU A 59 -2.651 10.441 -0.082 1.00 0.00 C ATOM 892 CG GLU A 59 -1.631 10.685 -1.182 1.00 0.00 C ATOM 893 CD GLU A 59 -1.579 12.137 -1.617 1.00 0.00 C ATOM 894 OE1 GLU A 59 -1.640 13.022 -0.739 1.00 0.00 O ATOM 895 OE2 GLU A 59 -1.477 12.387 -2.836 1.00 0.00 O ATOM 0 H GLU A 59 -3.898 12.569 -0.069 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.159 10.221 -1.599 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.490 11.164 0.718 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.484 9.452 0.344 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.645 10.379 -0.833 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.873 10.060 -2.042 1.00 0.00 H new ATOM 902 N PHE A 60 -5.316 10.065 1.487 1.00 0.00 N ATOM 903 CA PHE A 60 -6.156 9.282 2.387 1.00 0.00 C ATOM 904 C PHE A 60 -7.402 8.777 1.666 1.00 0.00 C ATOM 905 O PHE A 60 -7.736 7.594 1.736 1.00 0.00 O ATOM 906 CB PHE A 60 -6.559 10.122 3.601 1.00 0.00 C ATOM 907 CG PHE A 60 -7.780 9.605 4.308 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.705 8.479 5.113 1.00 0.00 C ATOM 909 CD2 PHE A 60 -9.001 10.244 4.168 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.827 8.001 5.764 1.00 0.00 C ATOM 911 CE2 PHE A 60 -10.126 9.771 4.817 1.00 0.00 C ATOM 912 CZ PHE A 60 -10.038 8.648 5.617 1.00 0.00 C ATOM 0 H PHE A 60 -5.014 10.963 1.866 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.580 8.420 2.725 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.727 10.152 4.304 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -6.742 11.147 3.279 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.760 7.970 5.233 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.075 11.122 3.544 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.756 7.122 6.387 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.072 10.278 4.699 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.915 8.277 6.127 1.00 0.00 H new ATOM 922 N CYS A 61 -8.085 9.682 0.974 1.00 0.00 N ATOM 923 CA CYS A 61 -9.296 9.330 0.241 1.00 0.00 C ATOM 924 C CYS A 61 -9.084 8.064 -0.583 1.00 0.00 C ATOM 925 O CYS A 61 -9.713 7.037 -0.332 1.00 0.00 O ATOM 926 CB CYS A 61 -9.718 10.482 -0.672 1.00 0.00 C ATOM 927 SG CYS A 61 -11.476 10.484 -1.093 1.00 0.00 S ATOM 0 H CYS A 61 -7.821 10.665 0.905 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.088 9.142 0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.471 11.426 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.135 10.435 -1.592 1.00 0.00 H new ATOM 0 HG CYS A 61 -11.736 11.496 -1.866 1.00 0.00 H new ATOM 933 N GLU A 62 -8.195 8.147 -1.568 1.00 0.00 N ATOM 934 CA GLU A 62 -7.902 7.009 -2.430 1.00 0.00 C ATOM 935 C GLU A 62 -7.801 5.722 -1.616 1.00 0.00 C ATOM 936 O GLU A 62 -8.502 4.746 -1.886 1.00 0.00 O ATOM 937 CB GLU A 62 -6.600 7.243 -3.198 1.00 0.00 C ATOM 938 CG GLU A 62 -6.683 8.378 -4.206 1.00 0.00 C ATOM 939 CD GLU A 62 -5.378 8.600 -4.944 1.00 0.00 C ATOM 940 OE1 GLU A 62 -4.311 8.314 -4.361 1.00 0.00 O ATOM 941 OE2 GLU A 62 -5.422 9.059 -6.104 1.00 0.00 O ATOM 0 H GLU A 62 -7.666 8.991 -1.788 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.721 6.905 -3.142 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.802 7.457 -2.487 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.325 6.326 -3.718 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.471 8.162 -4.927 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.965 9.296 -3.691 1.00 0.00 H new ATOM 948 N PHE A 63 -6.922 5.727 -0.619 1.00 0.00 N ATOM 949 CA PHE A 63 -6.726 4.561 0.233 1.00 0.00 C ATOM 950 C PHE A 63 -8.049 4.106 0.845 1.00 0.00 C ATOM 951 O PHE A 63 -8.267 2.915 1.065 1.00 0.00 O ATOM 952 CB PHE A 63 -5.720 4.876 1.342 1.00 0.00 C ATOM 953 CG PHE A 63 -5.846 3.978 2.539 1.00 0.00 C ATOM 954 CD1 PHE A 63 -5.242 2.731 2.553 1.00 0.00 C ATOM 955 CD2 PHE A 63 -6.569 4.380 3.651 1.00 0.00 C ATOM 956 CE1 PHE A 63 -5.357 1.902 3.653 1.00 0.00 C ATOM 957 CE2 PHE A 63 -6.687 3.556 4.754 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.080 2.316 4.756 1.00 0.00 C ATOM 0 H PHE A 63 -6.334 6.526 -0.382 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.334 3.753 -0.384 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -4.710 4.792 0.940 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -5.853 5.911 1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -4.675 2.403 1.694 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -7.046 5.349 3.656 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -4.882 0.932 3.651 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -7.254 3.882 5.614 1.00 0.00 H new ATOM 0 HZ PHE A 63 -6.170 1.671 5.617 1.00 0.00 H new ATOM 968 N VAL A 64 -8.928 5.065 1.118 1.00 0.00 N ATOM 969 CA VAL A 64 -10.229 4.765 1.704 1.00 0.00 C ATOM 970 C VAL A 64 -11.308 4.676 0.630 1.00 0.00 C ATOM 971 O VAL A 64 -12.063 5.623 0.412 1.00 0.00 O ATOM 972 CB VAL A 64 -10.637 5.830 2.739 1.00 0.00 C ATOM 973 CG1 VAL A 64 -11.968 5.468 3.381 1.00 0.00 C ATOM 974 CG2 VAL A 64 -9.553 5.990 3.794 1.00 0.00 C ATOM 0 H VAL A 64 -8.763 6.056 0.943 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.137 3.800 2.203 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.756 6.784 2.226 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -12.240 6.232 4.109 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -12.739 5.409 2.612 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.880 4.504 3.882 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -9.858 6.746 4.517 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -9.400 5.040 4.306 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -8.623 6.299 3.316 1.00 0.00 H new