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 163:sc= 1.12 USER MOD Set 1.2: A 35 CYS SG : rot -53:sc= -2.48 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 0.77 K(o=-1.2,f=-5.8) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -0.643 X(o=-1.2,f=-1.4) 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 -170:sc= 0 (180deg=-0.0608) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot -97:sc= 1.15 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.359 K(o=-0.36,f=-2.7!) USER MOD Single : A 45 THR OG1 : rot 62:sc= 0.259 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -0.566 K(o=-0.57,f=-0.019) USER MOD Single : A 49 SER OG : rot 180:sc= -0.0966 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.176 X(o=0.18,f=0) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -4.365 -2.577 2.008 1.00 0.00 N ATOM 78 CA LYS A 9 -4.026 -1.575 1.005 1.00 0.00 C ATOM 79 C LYS A 9 -3.557 -0.282 1.665 1.00 0.00 C ATOM 80 O LYS A 9 -3.925 0.813 1.240 1.00 0.00 O ATOM 81 CB LYS A 9 -5.233 -1.293 0.108 1.00 0.00 C ATOM 82 CG LYS A 9 -4.857 -0.883 -1.306 1.00 0.00 C ATOM 83 CD LYS A 9 -4.293 -2.052 -2.094 1.00 0.00 C ATOM 84 CE LYS A 9 -4.298 -1.771 -3.589 1.00 0.00 C ATOM 85 NZ LYS A 9 -5.586 -2.165 -4.223 1.00 0.00 N ATOM 0 HA LYS A 9 -3.212 -1.968 0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.859 -2.184 0.065 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.834 -0.503 0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.735 -0.489 -1.817 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.122 -0.079 -1.269 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.274 -2.256 -1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.880 -2.947 -1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.119 -0.709 -3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.479 -2.312 -4.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.549 -1.958 -5.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.745 -3.183 -4.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.365 -1.630 -3.789 1.00 0.00 H new ATOM 99 N VAL A 10 -2.740 -0.416 2.705 1.00 0.00 N ATOM 100 CA VAL A 10 -2.218 0.741 3.422 1.00 0.00 C ATOM 101 C VAL A 10 -0.701 0.668 3.552 1.00 0.00 C ATOM 102 O VAL A 10 -0.133 1.095 4.558 1.00 0.00 O ATOM 103 CB VAL A 10 -2.838 0.858 4.827 1.00 0.00 C ATOM 104 CG1 VAL A 10 -2.390 -0.300 5.706 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.474 2.192 5.461 1.00 0.00 C ATOM 0 H VAL A 10 -2.425 -1.315 3.070 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.488 1.622 2.840 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.923 0.812 4.732 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.838 -0.201 6.695 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.707 -1.241 5.257 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.304 -0.289 5.797 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.921 2.257 6.453 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.390 2.271 5.545 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.850 3.005 4.840 1.00 0.00 H new ATOM 115 N TRP A 11 -0.051 0.127 2.529 1.00 0.00 N ATOM 116 CA TRP A 11 1.402 -0.001 2.529 1.00 0.00 C ATOM 117 C TRP A 11 2.021 0.824 1.406 1.00 0.00 C ATOM 118 O TRP A 11 3.090 1.413 1.572 1.00 0.00 O ATOM 119 CB TRP A 11 1.805 -1.470 2.381 1.00 0.00 C ATOM 120 CG TRP A 11 1.659 -2.256 3.648 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.622 -3.078 3.988 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.579 -2.293 4.745 1.00 0.00 C ATOM 123 NE1 TRP A 11 0.842 -3.624 5.230 1.00 0.00 N ATOM 124 CE2 TRP A 11 2.036 -3.159 5.715 1.00 0.00 C ATOM 125 CE3 TRP A 11 3.809 -1.682 5.001 1.00 0.00 C ATOM 126 CZ2 TRP A 11 2.681 -3.425 6.919 1.00 0.00 C ATOM 127 CZ3 TRP A 11 4.448 -1.946 6.197 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.884 -2.812 7.144 1.00 0.00 C ATOM 0 H TRP A 11 -0.506 -0.230 1.689 1.00 0.00 H new ATOM 0 HA TRP A 11 1.775 0.377 3.481 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.195 -1.930 1.604 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.841 -1.523 2.046 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.244 -3.270 3.371 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.218 -4.270 5.712 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.253 -1.015 4.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.248 -4.092 7.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.398 -1.477 6.406 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.409 -2.999 8.069 1.00 0.00 H new ATOM 139 N LYS A 12 1.344 0.863 0.264 1.00 0.00 N ATOM 140 CA LYS A 12 1.827 1.618 -0.886 1.00 0.00 C ATOM 141 C LYS A 12 2.431 2.949 -0.450 1.00 0.00 C ATOM 142 O LYS A 12 3.470 3.367 -0.960 1.00 0.00 O ATOM 143 CB LYS A 12 0.685 1.865 -1.876 1.00 0.00 C ATOM 144 CG LYS A 12 0.109 0.591 -2.470 1.00 0.00 C ATOM 145 CD LYS A 12 -0.450 0.828 -3.862 1.00 0.00 C ATOM 146 CE LYS A 12 -0.773 -0.483 -4.564 1.00 0.00 C ATOM 147 NZ LYS A 12 -1.033 -0.285 -6.016 1.00 0.00 N ATOM 0 H LYS A 12 0.459 0.380 0.110 1.00 0.00 H new ATOM 0 HA LYS A 12 2.604 1.029 -1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.111 2.412 -1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.047 2.501 -2.684 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.884 -0.174 -2.514 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.679 0.210 -1.821 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.351 1.437 -3.794 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.272 1.391 -4.454 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.057 -1.178 -4.435 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.646 -0.939 -4.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.249 -1.201 -6.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.841 0.358 -6.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.191 0.127 -6.467 1.00 0.00 H new ATOM 161 N TYR A 13 1.774 3.609 0.498 1.00 0.00 N ATOM 162 CA TYR A 13 2.246 4.892 1.003 1.00 0.00 C ATOM 163 C TYR A 13 3.466 4.709 1.902 1.00 0.00 C ATOM 164 O TYR A 13 4.485 5.377 1.728 1.00 0.00 O ATOM 165 CB TYR A 13 1.132 5.602 1.774 1.00 0.00 C ATOM 166 CG TYR A 13 -0.191 5.624 1.044 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.456 6.583 0.074 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.177 4.686 1.323 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.664 6.607 -0.596 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.387 4.701 0.657 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.626 5.664 -0.301 1.00 0.00 C ATOM 172 OH TYR A 13 -3.831 5.684 -0.965 1.00 0.00 O ATOM 0 H TYR A 13 0.913 3.276 0.932 1.00 0.00 H new ATOM 0 HA TYR A 13 2.535 5.505 0.149 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.998 5.110 2.737 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.441 6.627 1.980 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.295 7.322 -0.160 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.994 3.932 2.074 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.854 7.360 -1.347 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.142 3.963 0.885 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.396 4.952 -0.640 1.00 0.00 H new ATOM 182 N PHE A 14 3.353 3.798 2.862 1.00 0.00 N ATOM 183 CA PHE A 14 4.445 3.526 3.790 1.00 0.00 C ATOM 184 C PHE A 14 5.144 2.217 3.436 1.00 0.00 C ATOM 185 O PHE A 14 4.682 1.136 3.798 1.00 0.00 O ATOM 186 CB PHE A 14 3.919 3.465 5.226 1.00 0.00 C ATOM 187 CG PHE A 14 2.903 4.526 5.537 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.591 4.395 5.112 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.260 5.656 6.256 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.654 5.369 5.397 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.327 6.633 6.545 1.00 0.00 C ATOM 192 CZ PHE A 14 1.022 6.490 6.114 1.00 0.00 C ATOM 0 H PHE A 14 2.517 3.235 3.018 1.00 0.00 H new ATOM 0 HA PHE A 14 5.168 4.337 3.710 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.475 2.485 5.400 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.757 3.562 5.916 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.297 3.520 4.551 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.279 5.774 6.594 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.365 5.254 5.059 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.617 7.508 7.107 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.291 7.253 6.337 1.00 0.00 H new ATOM 202 N GLY A 15 6.263 2.323 2.726 1.00 0.00 N ATOM 203 CA GLY A 15 7.009 1.141 2.334 1.00 0.00 C ATOM 204 C GLY A 15 8.047 0.744 3.364 1.00 0.00 C ATOM 205 O GLY A 15 8.354 1.512 4.276 1.00 0.00 O ATOM 0 H GLY A 15 6.667 3.207 2.415 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.317 0.312 2.181 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.501 1.326 1.379 1.00 0.00 H new ATOM 435 N ILE A 30 8.135 2.006 10.754 1.00 0.00 N ATOM 436 CA ILE A 30 7.598 2.486 9.487 1.00 0.00 C ATOM 437 C ILE A 30 7.771 3.995 9.353 1.00 0.00 C ATOM 438 O ILE A 30 7.752 4.723 10.346 1.00 0.00 O ATOM 439 CB ILE A 30 6.105 2.137 9.340 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.860 0.677 9.728 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.639 2.397 7.916 1.00 0.00 C ATOM 442 CD1 ILE A 30 4.451 0.206 9.446 1.00 0.00 C ATOM 0 HA ILE A 30 8.159 1.987 8.697 1.00 0.00 H new ATOM 0 HB ILE A 30 5.530 2.774 10.012 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.562 0.043 9.186 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.071 0.551 10.790 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.582 2.146 7.827 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.783 3.450 7.672 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.217 1.782 7.226 1.00 0.00 H new ATOM 0 HD11 ILE A 30 4.349 -0.837 9.746 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.744 0.816 10.009 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.243 0.299 8.380 1.00 0.00 H new ATOM 454 N TYR A 31 7.939 4.459 8.120 1.00 0.00 N ATOM 455 CA TYR A 31 8.116 5.882 7.856 1.00 0.00 C ATOM 456 C TYR A 31 7.371 6.298 6.591 1.00 0.00 C ATOM 457 O TYR A 31 7.377 5.582 5.589 1.00 0.00 O ATOM 458 CB TYR A 31 9.602 6.215 7.719 1.00 0.00 C ATOM 459 CG TYR A 31 10.185 5.843 6.374 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.941 6.622 5.250 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.980 4.713 6.228 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.470 6.286 4.019 1.00 0.00 C ATOM 463 CE2 TYR A 31 11.515 4.370 5.001 1.00 0.00 C ATOM 464 CZ TYR A 31 11.257 5.160 3.900 1.00 0.00 C ATOM 465 OH TYR A 31 11.787 4.821 2.676 1.00 0.00 O ATOM 0 H TYR A 31 7.956 3.870 7.287 1.00 0.00 H new ATOM 0 HA TYR A 31 7.702 6.436 8.698 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.743 7.283 7.884 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.156 5.696 8.502 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.327 7.506 5.340 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.183 4.092 7.088 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.268 6.902 3.155 1.00 0.00 H new ATOM 0 HE2 TYR A 31 12.132 3.489 4.905 1.00 0.00 H new ATOM 0 HH TYR A 31 12.318 4.002 2.765 1.00 0.00 H new ATOM 475 N CYS A 32 6.731 7.461 6.645 1.00 0.00 N ATOM 476 CA CYS A 32 5.982 7.975 5.505 1.00 0.00 C ATOM 477 C CYS A 32 6.924 8.500 4.426 1.00 0.00 C ATOM 478 O CYS A 32 7.545 9.551 4.587 1.00 0.00 O ATOM 479 CB CYS A 32 5.031 9.087 5.953 1.00 0.00 C ATOM 480 SG CYS A 32 3.702 9.454 4.762 1.00 0.00 S ATOM 0 H CYS A 32 6.716 8.065 7.466 1.00 0.00 H new ATOM 0 HA CYS A 32 5.400 7.155 5.085 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.583 8.805 6.906 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.608 9.995 6.128 1.00 0.00 H new ATOM 0 HG CYS A 32 2.757 10.120 5.357 1.00 0.00 H new ATOM 485 N ARG A 33 7.025 7.761 3.326 1.00 0.00 N ATOM 486 CA ARG A 33 7.892 8.152 2.220 1.00 0.00 C ATOM 487 C ARG A 33 7.419 9.460 1.594 1.00 0.00 C ATOM 488 O ARG A 33 8.228 10.316 1.235 1.00 0.00 O ATOM 489 CB ARG A 33 7.929 7.050 1.160 1.00 0.00 C ATOM 490 CG ARG A 33 7.704 5.656 1.722 1.00 0.00 C ATOM 491 CD ARG A 33 8.066 4.581 0.708 1.00 0.00 C ATOM 492 NE ARG A 33 9.456 4.685 0.274 1.00 0.00 N ATOM 493 CZ ARG A 33 9.853 5.432 -0.750 1.00 0.00 C ATOM 494 NH1 ARG A 33 8.969 6.139 -1.441 1.00 0.00 N ATOM 495 NH2 ARG A 33 11.136 5.475 -1.084 1.00 0.00 N ATOM 0 H ARG A 33 6.518 6.889 3.177 1.00 0.00 H new ATOM 0 HA ARG A 33 8.897 8.302 2.614 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.168 7.256 0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.894 7.077 0.654 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.303 5.525 2.623 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.660 5.545 2.015 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.895 3.597 1.146 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.409 4.663 -0.158 1.00 0.00 H new ATOM 0 HE ARG A 33 10.161 4.155 0.785 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.982 6.110 -1.186 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.276 6.712 -2.227 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.819 4.934 -0.554 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.439 6.049 -1.871 1.00 0.00 H new ATOM 509 N ILE A 34 6.105 9.607 1.466 1.00 0.00 N ATOM 510 CA ILE A 34 5.525 10.811 0.883 1.00 0.00 C ATOM 511 C ILE A 34 6.179 12.066 1.450 1.00 0.00 C ATOM 512 O ILE A 34 6.844 12.812 0.731 1.00 0.00 O ATOM 513 CB ILE A 34 4.006 10.881 1.131 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.317 9.638 0.564 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.426 12.144 0.512 1.00 0.00 C ATOM 516 CD1 ILE A 34 1.849 9.548 0.915 1.00 0.00 C ATOM 0 H ILE A 34 5.422 8.908 1.758 1.00 0.00 H new ATOM 0 HA ILE A 34 5.708 10.762 -0.190 1.00 0.00 H new ATOM 0 HB ILE A 34 3.829 10.913 2.206 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.424 9.636 -0.521 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.826 8.749 0.936 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.352 12.179 0.696 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.899 13.018 0.959 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.610 12.141 -0.562 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.426 8.643 0.480 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.735 9.518 1.999 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.326 10.419 0.520 1.00 0.00 H new ATOM 528 N CYS A 35 5.988 12.293 2.745 1.00 0.00 N ATOM 529 CA CYS A 35 6.560 13.457 3.411 1.00 0.00 C ATOM 530 C CYS A 35 7.801 13.071 4.211 1.00 0.00 C ATOM 531 O CYS A 35 8.130 13.708 5.211 1.00 0.00 O ATOM 532 CB CYS A 35 5.525 14.103 4.335 1.00 0.00 C ATOM 533 SG CYS A 35 4.988 13.036 5.711 1.00 0.00 S ATOM 0 H CYS A 35 5.441 11.685 3.355 1.00 0.00 H new ATOM 0 HA CYS A 35 6.852 14.175 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.943 15.023 4.744 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.652 14.384 3.745 1.00 0.00 H new ATOM 0 HG CYS A 35 4.590 11.890 5.242 1.00 0.00 H new ATOM 538 N MET A 36 8.484 12.023 3.763 1.00 0.00 N ATOM 539 CA MET A 36 9.690 11.553 4.436 1.00 0.00 C ATOM 540 C MET A 36 9.542 11.657 5.951 1.00 0.00 C ATOM 541 O MET A 36 10.488 12.012 6.653 1.00 0.00 O ATOM 542 CB MET A 36 10.905 12.359 3.974 1.00 0.00 C ATOM 543 CG MET A 36 12.205 11.571 4.006 1.00 0.00 C ATOM 544 SD MET A 36 12.561 10.753 2.439 1.00 0.00 S ATOM 545 CE MET A 36 12.186 9.051 2.853 1.00 0.00 C ATOM 0 H MET A 36 8.224 11.483 2.938 1.00 0.00 H new ATOM 0 HA MET A 36 9.838 10.505 4.174 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.730 12.715 2.959 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.008 13.240 4.607 1.00 0.00 H new ATOM 0 HG2 MET A 36 13.026 12.243 4.255 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.153 10.824 4.798 1.00 0.00 H new ATOM 0 HE1 MET A 36 12.523 8.398 2.048 1.00 0.00 H new ATOM 0 HE2 MET A 36 12.696 8.781 3.777 1.00 0.00 H new ATOM 0 HE3 MET A 36 11.110 8.937 2.986 1.00 0.00 H new ATOM 555 N ALA A 37 8.350 11.345 6.447 1.00 0.00 N ATOM 556 CA ALA A 37 8.080 11.402 7.879 1.00 0.00 C ATOM 557 C ALA A 37 8.170 10.017 8.510 1.00 0.00 C ATOM 558 O ALA A 37 8.238 9.008 7.807 1.00 0.00 O ATOM 559 CB ALA A 37 6.709 12.012 8.133 1.00 0.00 C ATOM 0 H ALA A 37 7.556 11.050 5.879 1.00 0.00 H new ATOM 0 HA ALA A 37 8.838 12.033 8.342 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.520 12.049 9.206 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.679 13.022 7.725 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.945 11.403 7.651 1.00 0.00 H new ATOM 565 N GLN A 38 8.170 9.975 9.838 1.00 0.00 N ATOM 566 CA GLN A 38 8.253 8.713 10.563 1.00 0.00 C ATOM 567 C GLN A 38 6.909 8.355 11.188 1.00 0.00 C ATOM 568 O GLN A 38 6.226 9.212 11.750 1.00 0.00 O ATOM 569 CB GLN A 38 9.328 8.793 11.648 1.00 0.00 C ATOM 570 CG GLN A 38 9.308 7.618 12.612 1.00 0.00 C ATOM 571 CD GLN A 38 10.479 7.633 13.574 1.00 0.00 C ATOM 572 OE1 GLN A 38 11.625 7.412 13.180 1.00 0.00 O ATOM 573 NE2 GLN A 38 10.198 7.894 14.846 1.00 0.00 N ATOM 0 H GLN A 38 8.113 10.801 10.434 1.00 0.00 H new ATOM 0 HA GLN A 38 8.522 7.932 9.852 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.308 8.846 11.174 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.196 9.717 12.211 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.377 7.634 13.179 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.320 6.687 12.045 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.234 8.071 15.129 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.946 7.917 15.539 1.00 0.00 H new ATOM 582 N ILE A 39 6.534 7.084 11.087 1.00 0.00 N ATOM 583 CA ILE A 39 5.272 6.613 11.643 1.00 0.00 C ATOM 584 C ILE A 39 5.507 5.658 12.808 1.00 0.00 C ATOM 585 O ILE A 39 6.413 4.826 12.769 1.00 0.00 O ATOM 586 CB ILE A 39 4.417 5.903 10.577 1.00 0.00 C ATOM 587 CG1 ILE A 39 4.294 6.776 9.326 1.00 0.00 C ATOM 588 CG2 ILE A 39 3.041 5.572 11.136 1.00 0.00 C ATOM 589 CD1 ILE A 39 3.406 7.986 9.518 1.00 0.00 C ATOM 0 H ILE A 39 7.087 6.362 10.625 1.00 0.00 H new ATOM 0 HA ILE A 39 4.737 7.493 12.000 1.00 0.00 H new ATOM 0 HB ILE A 39 4.909 4.971 10.300 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.288 7.109 9.026 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.900 6.172 8.509 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.448 5.071 10.371 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.147 4.916 12.000 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.540 6.492 11.438 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.365 8.558 8.591 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.401 7.661 9.788 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.811 8.612 10.313 1.00 0.00 H new ATOM 601 N ALA A 40 4.684 5.783 13.844 1.00 0.00 N ATOM 602 CA ALA A 40 4.800 4.928 15.019 1.00 0.00 C ATOM 603 C ALA A 40 3.846 3.742 14.932 1.00 0.00 C ATOM 604 O ALA A 40 2.694 3.826 15.360 1.00 0.00 O ATOM 605 CB ALA A 40 4.532 5.731 16.284 1.00 0.00 C ATOM 0 H ALA A 40 3.930 6.468 13.893 1.00 0.00 H new ATOM 0 HA ALA A 40 5.818 4.540 15.056 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.622 5.080 17.154 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.257 6.542 16.361 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.525 6.147 16.245 1.00 0.00 H new ATOM 611 N TYR A 41 4.331 2.639 14.374 1.00 0.00 N ATOM 612 CA TYR A 41 3.520 1.436 14.227 1.00 0.00 C ATOM 613 C TYR A 41 3.320 0.746 15.573 1.00 0.00 C ATOM 614 O TYR A 41 4.258 0.609 16.359 1.00 0.00 O ATOM 615 CB TYR A 41 4.177 0.470 13.239 1.00 0.00 C ATOM 616 CG TYR A 41 3.222 -0.551 12.665 1.00 0.00 C ATOM 617 CD1 TYR A 41 1.964 -0.175 12.208 1.00 0.00 C ATOM 618 CD2 TYR A 41 3.575 -1.892 12.579 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.088 -1.104 11.682 1.00 0.00 C ATOM 620 CE2 TYR A 41 2.705 -2.828 12.054 1.00 0.00 C ATOM 621 CZ TYR A 41 1.463 -2.429 11.607 1.00 0.00 C ATOM 622 OH TYR A 41 0.593 -3.359 11.085 1.00 0.00 O ATOM 0 H TYR A 41 5.282 2.553 14.016 1.00 0.00 H new ATOM 0 HA TYR A 41 2.544 1.731 13.842 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.617 1.042 12.423 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.993 -0.050 13.740 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.667 0.862 12.265 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.547 -2.208 12.929 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.115 -0.795 11.331 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.996 -3.866 11.994 1.00 0.00 H new ATOM 0 HH TYR A 41 0.116 -3.807 11.815 1.00 0.00 H new ATOM 632 N SER A 42 2.090 0.313 15.831 1.00 0.00 N ATOM 633 CA SER A 42 1.764 -0.360 17.083 1.00 0.00 C ATOM 634 C SER A 42 1.064 -1.689 16.819 1.00 0.00 C ATOM 635 O SER A 42 0.152 -2.079 17.547 1.00 0.00 O ATOM 636 CB SER A 42 0.875 0.534 17.951 1.00 0.00 C ATOM 637 OG SER A 42 -0.381 0.757 17.333 1.00 0.00 O ATOM 0 H SER A 42 1.303 0.416 15.190 1.00 0.00 H new ATOM 0 HA SER A 42 2.695 -0.559 17.613 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.727 0.069 18.926 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.373 1.488 18.125 1.00 0.00 H new ATOM 0 HG SER A 42 -0.931 1.329 17.908 1.00 0.00 H new ATOM 643 N GLY A 43 1.498 -2.381 15.770 1.00 0.00 N ATOM 644 CA GLY A 43 0.902 -3.660 15.426 1.00 0.00 C ATOM 645 C GLY A 43 -0.286 -3.515 14.497 1.00 0.00 C ATOM 646 O GLY A 43 -0.390 -4.224 13.497 1.00 0.00 O ATOM 0 H GLY A 43 2.251 -2.079 15.152 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.654 -4.292 14.953 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.586 -4.167 16.338 1.00 0.00 H new ATOM 650 N ASN A 44 -1.186 -2.594 14.828 1.00 0.00 N ATOM 651 CA ASN A 44 -2.374 -2.360 14.016 1.00 0.00 C ATOM 652 C ASN A 44 -2.190 -1.138 13.121 1.00 0.00 C ATOM 653 O ASN A 44 -1.503 -0.184 13.487 1.00 0.00 O ATOM 654 CB ASN A 44 -3.600 -2.169 14.912 1.00 0.00 C ATOM 655 CG ASN A 44 -4.897 -2.180 14.127 1.00 0.00 C ATOM 656 OD1 ASN A 44 -5.640 -1.198 14.121 1.00 0.00 O ATOM 657 ND2 ASN A 44 -5.176 -3.294 13.460 1.00 0.00 N ATOM 0 H ASN A 44 -1.115 -1.998 15.653 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.527 -3.233 13.382 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -3.625 -2.960 15.662 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.511 -1.224 15.448 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.035 -3.360 12.914 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.531 -4.084 13.493 1.00 0.00 H new ATOM 664 N THR A 45 -2.809 -1.174 11.945 1.00 0.00 N ATOM 665 CA THR A 45 -2.713 -0.072 10.997 1.00 0.00 C ATOM 666 C THR A 45 -3.766 0.993 11.283 1.00 0.00 C ATOM 667 O THR A 45 -4.434 1.480 10.371 1.00 0.00 O ATOM 668 CB THR A 45 -2.877 -0.562 9.546 1.00 0.00 C ATOM 669 OG1 THR A 45 -4.220 -1.007 9.328 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.907 -1.695 9.245 1.00 0.00 C ATOM 0 H THR A 45 -3.382 -1.955 11.627 1.00 0.00 H new ATOM 0 HA THR A 45 -1.720 0.361 11.116 1.00 0.00 H new ATOM 0 HB THR A 45 -2.658 0.271 8.878 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.838 -0.258 9.457 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.041 -2.025 8.215 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.884 -1.345 9.384 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.100 -2.528 9.921 1.00 0.00 H new ATOM 678 N SER A 46 -3.909 1.350 12.556 1.00 0.00 N ATOM 679 CA SER A 46 -4.884 2.355 12.962 1.00 0.00 C ATOM 680 C SER A 46 -4.305 3.760 12.825 1.00 0.00 C ATOM 681 O SER A 46 -4.982 4.680 12.370 1.00 0.00 O ATOM 682 CB SER A 46 -5.326 2.112 14.407 1.00 0.00 C ATOM 683 OG SER A 46 -6.186 3.144 14.857 1.00 0.00 O ATOM 0 H SER A 46 -3.362 0.958 13.323 1.00 0.00 H new ATOM 0 HA SER A 46 -5.750 2.272 12.305 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.837 1.152 14.478 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.451 2.056 15.054 1.00 0.00 H new ATOM 0 HG SER A 46 -6.456 2.965 15.782 1.00 0.00 H new ATOM 689 N ASN A 47 -3.046 3.916 13.223 1.00 0.00 N ATOM 690 CA ASN A 47 -2.375 5.208 13.145 1.00 0.00 C ATOM 691 C ASN A 47 -2.022 5.552 11.701 1.00 0.00 C ATOM 692 O ASN A 47 -2.118 6.708 11.286 1.00 0.00 O ATOM 693 CB ASN A 47 -1.108 5.200 14.003 1.00 0.00 C ATOM 694 CG ASN A 47 -0.363 6.520 13.946 1.00 0.00 C ATOM 695 OD1 ASN A 47 -0.610 7.421 14.747 1.00 0.00 O ATOM 696 ND2 ASN A 47 0.556 6.639 12.994 1.00 0.00 N ATOM 0 H ASN A 47 -2.471 3.164 13.602 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.059 5.968 13.524 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -1.374 4.980 15.037 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.449 4.399 13.666 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.090 7.504 12.906 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.728 5.866 12.351 1.00 0.00 H new ATOM 703 N LEU A 48 -1.615 4.542 10.941 1.00 0.00 N ATOM 704 CA LEU A 48 -1.248 4.737 9.542 1.00 0.00 C ATOM 705 C LEU A 48 -2.214 5.697 8.855 1.00 0.00 C ATOM 706 O LEU A 48 -1.813 6.756 8.373 1.00 0.00 O ATOM 707 CB LEU A 48 -1.234 3.395 8.807 1.00 0.00 C ATOM 708 CG LEU A 48 0.094 2.637 8.818 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.181 3.456 8.138 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.498 2.290 10.243 1.00 0.00 C ATOM 0 H LEU A 48 -1.531 3.580 11.269 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.249 5.172 9.510 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.998 2.755 9.247 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.522 3.568 7.770 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.035 1.708 8.262 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.119 2.901 8.155 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.895 3.654 7.105 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.309 4.401 8.666 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.445 1.751 10.232 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.609 3.206 10.823 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.270 1.664 10.697 1.00 0.00 H new ATOM 722 N SER A 49 -3.487 5.319 8.815 1.00 0.00 N ATOM 723 CA SER A 49 -4.510 6.145 8.185 1.00 0.00 C ATOM 724 C SER A 49 -4.628 7.494 8.888 1.00 0.00 C ATOM 725 O SER A 49 -4.707 8.539 8.242 1.00 0.00 O ATOM 726 CB SER A 49 -5.861 5.427 8.206 1.00 0.00 C ATOM 727 OG SER A 49 -6.372 5.340 9.525 1.00 0.00 O ATOM 0 H SER A 49 -3.835 4.446 9.211 1.00 0.00 H new ATOM 0 HA SER A 49 -4.215 6.318 7.150 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.570 5.960 7.573 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.751 4.426 7.789 1.00 0.00 H new ATOM 0 HG SER A 49 -7.236 4.879 9.511 1.00 0.00 H new ATOM 733 N TYR A 50 -4.639 7.462 10.216 1.00 0.00 N ATOM 734 CA TYR A 50 -4.750 8.681 11.009 1.00 0.00 C ATOM 735 C TYR A 50 -3.744 9.729 10.540 1.00 0.00 C ATOM 736 O TYR A 50 -4.080 10.903 10.386 1.00 0.00 O ATOM 737 CB TYR A 50 -4.529 8.373 12.491 1.00 0.00 C ATOM 738 CG TYR A 50 -5.157 9.386 13.420 1.00 0.00 C ATOM 739 CD1 TYR A 50 -4.810 10.730 13.352 1.00 0.00 C ATOM 740 CD2 TYR A 50 -6.097 8.999 14.368 1.00 0.00 C ATOM 741 CE1 TYR A 50 -5.382 11.659 14.200 1.00 0.00 C ATOM 742 CE2 TYR A 50 -6.675 9.922 15.218 1.00 0.00 C ATOM 743 CZ TYR A 50 -6.314 11.250 15.131 1.00 0.00 C ATOM 744 OH TYR A 50 -6.886 12.172 15.978 1.00 0.00 O ATOM 0 H TYR A 50 -4.572 6.606 10.766 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.755 9.082 10.874 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.937 7.387 12.713 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.458 8.327 12.688 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.081 11.054 12.624 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.380 7.959 14.441 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.101 12.700 14.134 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -7.406 9.605 15.947 1.00 0.00 H new ATOM 0 HH TYR A 50 -7.522 11.721 16.571 1.00 0.00 H new ATOM 754 N HIS A 51 -2.508 9.294 10.316 1.00 0.00 N ATOM 755 CA HIS A 51 -1.452 10.193 9.864 1.00 0.00 C ATOM 756 C HIS A 51 -1.892 10.968 8.625 1.00 0.00 C ATOM 757 O HIS A 51 -1.817 12.197 8.591 1.00 0.00 O ATOM 758 CB HIS A 51 -0.178 9.405 9.560 1.00 0.00 C ATOM 759 CG HIS A 51 0.774 10.129 8.658 1.00 0.00 C ATOM 760 ND1 HIS A 51 1.720 11.019 9.121 1.00 0.00 N ATOM 761 CD2 HIS A 51 0.922 10.089 7.313 1.00 0.00 C ATOM 762 CE1 HIS A 51 2.408 11.496 8.099 1.00 0.00 C ATOM 763 NE2 HIS A 51 1.944 10.948 6.991 1.00 0.00 N ATOM 0 H HIS A 51 -2.213 8.325 10.440 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.248 10.905 10.664 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.328 9.173 10.497 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.450 8.455 9.100 1.00 0.00 H new ATOM 0 HD1 HIS A 51 1.866 11.270 10.099 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.344 9.493 6.622 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.214 12.213 8.160 1.00 0.00 H new ATOM 771 N LEU A 52 -2.349 10.243 7.611 1.00 0.00 N ATOM 772 CA LEU A 52 -2.801 10.863 6.370 1.00 0.00 C ATOM 773 C LEU A 52 -3.858 11.927 6.645 1.00 0.00 C ATOM 774 O LEU A 52 -3.655 13.106 6.358 1.00 0.00 O ATOM 775 CB LEU A 52 -3.363 9.801 5.422 1.00 0.00 C ATOM 776 CG LEU A 52 -2.450 8.610 5.130 1.00 0.00 C ATOM 777 CD1 LEU A 52 -3.256 7.439 4.591 1.00 0.00 C ATOM 778 CD2 LEU A 52 -1.357 9.004 4.148 1.00 0.00 C ATOM 0 H LEU A 52 -2.417 9.225 7.623 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.943 11.344 5.900 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.295 9.424 5.843 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.612 10.282 4.476 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.979 8.301 6.063 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.589 6.601 4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.001 7.140 5.328 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.756 7.735 3.669 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.717 8.144 3.952 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.810 9.340 3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.760 9.811 4.573 1.00 0.00 H new ATOM 790 N GLU A 53 -4.986 11.501 7.206 1.00 0.00 N ATOM 791 CA GLU A 53 -6.074 12.419 7.522 1.00 0.00 C ATOM 792 C GLU A 53 -5.545 13.676 8.206 1.00 0.00 C ATOM 793 O GLU A 53 -6.183 14.729 8.175 1.00 0.00 O ATOM 794 CB GLU A 53 -7.106 11.732 8.419 1.00 0.00 C ATOM 795 CG GLU A 53 -8.485 12.367 8.358 1.00 0.00 C ATOM 796 CD GLU A 53 -9.302 12.110 9.609 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.696 11.940 10.688 1.00 0.00 O ATOM 798 OE2 GLU A 53 -10.546 12.080 9.511 1.00 0.00 O ATOM 0 H GLU A 53 -5.170 10.528 7.450 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.552 12.710 6.587 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.185 10.684 8.131 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.751 11.753 9.449 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.380 13.442 8.212 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.022 11.979 7.492 1.00 0.00 H new ATOM 805 N LYS A 54 -4.375 13.558 8.823 1.00 0.00 N ATOM 806 CA LYS A 54 -3.757 14.683 9.515 1.00 0.00 C ATOM 807 C LYS A 54 -2.816 15.443 8.586 1.00 0.00 C ATOM 808 O LYS A 54 -2.734 16.669 8.637 1.00 0.00 O ATOM 809 CB LYS A 54 -2.991 14.194 10.746 1.00 0.00 C ATOM 810 CG LYS A 54 -3.830 14.161 12.012 1.00 0.00 C ATOM 811 CD LYS A 54 -3.888 15.525 12.678 1.00 0.00 C ATOM 812 CE LYS A 54 -4.583 15.456 14.029 1.00 0.00 C ATOM 813 NZ LYS A 54 -3.641 15.073 15.118 1.00 0.00 N ATOM 0 H LYS A 54 -3.835 12.694 8.858 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.549 15.360 9.834 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -2.605 13.194 10.550 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.129 14.842 10.908 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.840 13.829 11.772 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.412 13.433 12.707 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.877 15.911 12.807 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.417 16.225 12.031 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.029 16.424 14.258 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.397 14.733 13.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.153 15.037 16.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.234 14.138 14.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.877 15.776 15.180 1.00 0.00 H new ATOM 827 N ASN A 55 -2.108 14.706 7.737 1.00 0.00 N ATOM 828 CA ASN A 55 -1.172 15.311 6.795 1.00 0.00 C ATOM 829 C ASN A 55 -1.703 15.221 5.368 1.00 0.00 C ATOM 830 O ASN A 55 -1.921 16.238 4.710 1.00 0.00 O ATOM 831 CB ASN A 55 0.192 14.625 6.888 1.00 0.00 C ATOM 832 CG ASN A 55 0.897 14.915 8.200 1.00 0.00 C ATOM 833 OD1 ASN A 55 1.675 15.863 8.302 1.00 0.00 O ATOM 834 ND2 ASN A 55 0.626 14.097 9.210 1.00 0.00 N ATOM 0 H ASN A 55 -2.164 13.689 7.681 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.060 16.363 7.057 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.062 13.548 6.779 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.819 14.956 6.061 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.070 14.242 10.117 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.026 13.324 9.079 1.00 0.00 H new ATOM 841 N HIS A 56 -1.909 13.996 4.895 1.00 0.00 N ATOM 842 CA HIS A 56 -2.416 13.772 3.546 1.00 0.00 C ATOM 843 C HIS A 56 -3.897 13.410 3.574 1.00 0.00 C ATOM 844 O HIS A 56 -4.275 12.255 3.771 1.00 0.00 O ATOM 845 CB HIS A 56 -1.621 12.662 2.857 1.00 0.00 C ATOM 846 CG HIS A 56 -0.137 12.816 2.992 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.537 13.963 2.629 1.00 0.00 N ATOM 848 CD2 HIS A 56 0.803 11.960 3.456 1.00 0.00 C ATOM 849 CE1 HIS A 56 1.828 13.804 2.862 1.00 0.00 C ATOM 850 NE2 HIS A 56 2.016 12.598 3.364 1.00 0.00 N ATOM 0 H HIS A 56 -1.733 13.143 5.426 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.297 14.698 2.983 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.918 11.700 3.276 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.881 12.643 1.799 1.00 0.00 H new ATOM 0 HD1 HIS A 56 0.107 14.803 2.241 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.631 10.961 3.829 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.599 14.537 2.674 1.00 0.00 H new ATOM 858 N PRO A 57 -4.758 14.419 3.375 1.00 0.00 N ATOM 859 CA PRO A 57 -6.212 14.231 3.374 1.00 0.00 C ATOM 860 C PRO A 57 -6.695 13.450 2.157 1.00 0.00 C ATOM 861 O PRO A 57 -7.467 12.500 2.285 1.00 0.00 O ATOM 862 CB PRO A 57 -6.754 15.662 3.340 1.00 0.00 C ATOM 863 CG PRO A 57 -5.669 16.464 2.709 1.00 0.00 C ATOM 864 CD PRO A 57 -4.378 15.821 3.135 1.00 0.00 C ATOM 0 HA PRO A 57 -6.549 13.653 4.234 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.677 15.722 2.763 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.981 16.023 4.343 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.765 16.465 1.623 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.713 17.504 3.033 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.614 15.904 2.362 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -3.974 16.287 4.034 1.00 0.00 H new ATOM 872 N GLU A 58 -6.234 13.856 0.978 1.00 0.00 N ATOM 873 CA GLU A 58 -6.620 13.193 -0.262 1.00 0.00 C ATOM 874 C GLU A 58 -6.209 11.723 -0.244 1.00 0.00 C ATOM 875 O GLU A 58 -6.938 10.858 -0.727 1.00 0.00 O ATOM 876 CB GLU A 58 -5.985 13.897 -1.463 1.00 0.00 C ATOM 877 CG GLU A 58 -4.468 13.961 -1.398 1.00 0.00 C ATOM 878 CD GLU A 58 -3.968 15.140 -0.586 1.00 0.00 C ATOM 879 OE1 GLU A 58 -4.684 16.161 -0.518 1.00 0.00 O ATOM 880 OE2 GLU A 58 -2.860 15.041 -0.018 1.00 0.00 O ATOM 0 H GLU A 58 -5.593 14.640 0.856 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.705 13.248 -0.350 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.280 13.378 -2.375 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.381 14.910 -1.531 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.087 13.037 -0.962 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.067 14.025 -2.410 1.00 0.00 H new ATOM 887 N GLU A 59 -5.034 11.451 0.317 1.00 0.00 N ATOM 888 CA GLU A 59 -4.525 10.087 0.396 1.00 0.00 C ATOM 889 C GLU A 59 -5.416 9.224 1.285 1.00 0.00 C ATOM 890 O GLU A 59 -5.732 8.083 0.947 1.00 0.00 O ATOM 891 CB GLU A 59 -3.093 10.084 0.935 1.00 0.00 C ATOM 892 CG GLU A 59 -2.040 10.321 -0.135 1.00 0.00 C ATOM 893 CD GLU A 59 -2.445 11.396 -1.124 1.00 0.00 C ATOM 894 OE1 GLU A 59 -3.250 11.095 -2.030 1.00 0.00 O ATOM 895 OE2 GLU A 59 -1.957 12.538 -0.992 1.00 0.00 O ATOM 0 H GLU A 59 -4.418 12.156 0.722 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.528 9.667 -0.610 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -3.000 10.854 1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.898 9.127 1.419 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -1.101 10.605 0.341 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.856 9.390 -0.671 1.00 0.00 H new ATOM 902 N PHE A 60 -5.818 9.778 2.425 1.00 0.00 N ATOM 903 CA PHE A 60 -6.672 9.059 3.364 1.00 0.00 C ATOM 904 C PHE A 60 -7.945 8.571 2.679 1.00 0.00 C ATOM 905 O PHE A 60 -8.333 7.411 2.822 1.00 0.00 O ATOM 906 CB PHE A 60 -7.030 9.958 4.550 1.00 0.00 C ATOM 907 CG PHE A 60 -8.141 9.412 5.401 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.999 8.198 6.054 1.00 0.00 C ATOM 909 CD2 PHE A 60 -9.327 10.114 5.549 1.00 0.00 C ATOM 910 CE1 PHE A 60 -9.020 7.694 6.837 1.00 0.00 C ATOM 911 CE2 PHE A 60 -10.351 9.614 6.331 1.00 0.00 C ATOM 912 CZ PHE A 60 -10.197 8.403 6.977 1.00 0.00 C ATOM 0 H PHE A 60 -5.566 10.721 2.720 1.00 0.00 H new ATOM 0 HA PHE A 60 -6.121 8.191 3.727 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -6.144 10.099 5.169 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -7.318 10.941 4.177 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -7.080 7.640 5.950 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.452 11.062 5.048 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.898 6.746 7.339 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.271 10.170 6.437 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.995 8.011 7.590 1.00 0.00 H new ATOM 922 N CYS A 61 -8.589 9.464 1.936 1.00 0.00 N ATOM 923 CA CYS A 61 -9.819 9.125 1.229 1.00 0.00 C ATOM 924 C CYS A 61 -9.593 7.959 0.272 1.00 0.00 C ATOM 925 O CYS A 61 -10.356 6.994 0.263 1.00 0.00 O ATOM 926 CB CYS A 61 -10.340 10.339 0.458 1.00 0.00 C ATOM 927 SG CYS A 61 -11.931 10.069 -0.357 1.00 0.00 S ATOM 0 H CYS A 61 -8.280 10.428 1.807 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.562 8.826 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -10.434 11.179 1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.603 10.623 -0.293 1.00 0.00 H new ATOM 0 HG CYS A 61 -12.289 11.152 -0.980 1.00 0.00 H new ATOM 933 N GLU A 62 -8.540 8.057 -0.534 1.00 0.00 N ATOM 934 CA GLU A 62 -8.215 7.011 -1.497 1.00 0.00 C ATOM 935 C GLU A 62 -8.230 5.637 -0.833 1.00 0.00 C ATOM 936 O GLU A 62 -8.810 4.687 -1.359 1.00 0.00 O ATOM 937 CB GLU A 62 -6.844 7.272 -2.124 1.00 0.00 C ATOM 938 CG GLU A 62 -6.897 8.156 -3.358 1.00 0.00 C ATOM 939 CD GLU A 62 -5.558 8.258 -4.061 1.00 0.00 C ATOM 940 OE1 GLU A 62 -4.605 8.783 -3.447 1.00 0.00 O ATOM 941 OE2 GLU A 62 -5.461 7.815 -5.224 1.00 0.00 O ATOM 0 H GLU A 62 -7.898 8.850 -0.539 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.973 7.025 -2.280 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -6.197 7.738 -1.381 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.388 6.318 -2.390 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.638 7.760 -4.052 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -7.230 9.154 -3.071 1.00 0.00 H new ATOM 948 N PHE A 63 -7.588 5.539 0.326 1.00 0.00 N ATOM 949 CA PHE A 63 -7.525 4.282 1.062 1.00 0.00 C ATOM 950 C PHE A 63 -8.889 3.926 1.648 1.00 0.00 C ATOM 951 O PHE A 63 -9.191 2.756 1.881 1.00 0.00 O ATOM 952 CB PHE A 63 -6.485 4.372 2.181 1.00 0.00 C ATOM 953 CG PHE A 63 -6.705 3.378 3.285 1.00 0.00 C ATOM 954 CD1 PHE A 63 -7.540 3.678 4.349 1.00 0.00 C ATOM 955 CD2 PHE A 63 -6.075 2.144 3.260 1.00 0.00 C ATOM 956 CE1 PHE A 63 -7.745 2.766 5.367 1.00 0.00 C ATOM 957 CE2 PHE A 63 -6.276 1.228 4.274 1.00 0.00 C ATOM 958 CZ PHE A 63 -7.111 1.539 5.330 1.00 0.00 C ATOM 0 H PHE A 63 -7.104 6.316 0.776 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.232 3.497 0.365 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.493 4.218 1.757 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.500 5.378 2.600 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.037 4.636 4.383 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -5.419 1.896 2.438 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -8.400 3.012 6.190 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -5.781 0.269 4.241 1.00 0.00 H new ATOM 0 HZ PHE A 63 -7.268 0.825 6.125 1.00 0.00 H new ATOM 968 N VAL A 64 -9.709 4.945 1.884 1.00 0.00 N ATOM 969 CA VAL A 64 -11.041 4.741 2.441 1.00 0.00 C ATOM 970 C VAL A 64 -12.030 4.317 1.361 1.00 0.00 C ATOM 971 O VAL A 64 -12.866 5.108 0.924 1.00 0.00 O ATOM 972 CB VAL A 64 -11.563 6.017 3.128 1.00 0.00 C ATOM 973 CG1 VAL A 64 -12.895 5.749 3.812 1.00 0.00 C ATOM 974 CG2 VAL A 64 -10.540 6.543 4.124 1.00 0.00 C ATOM 0 H VAL A 64 -9.474 5.920 1.698 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.956 3.947 3.183 1.00 0.00 H new ATOM 0 HB VAL A 64 -11.720 6.780 2.366 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -13.248 6.662 4.292 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -13.625 5.423 3.071 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.768 4.970 4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -10.926 7.445 4.600 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -10.349 5.785 4.884 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -9.612 6.776 3.603 1.00 0.00 H new