USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 265 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 1 ALA N :NH3+ -162:sc= 0.0872 (180deg=0) USER MOD Set 1.2: A 2 GLN : amide:sc= -0.277 K(o=-0.19,f=-0.72) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.12 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -37:sc= 0.98 USER MOD Single : A 38 GLN : amide:sc= -0.094 X(o=-0.094,f=-0.083) USER MOD Single : A 39 SER OG : rot 180:sc= -0.583 USER MOD Single : A 40 GLN : amide:sc= -0.703 K(o=-0.7,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.010 5.906 6.507 1.00 21.53 N ATOM 2 CA ALA A 1 -4.856 4.726 6.636 1.00 63.44 C ATOM 3 C ALA A 1 -5.791 4.589 5.439 1.00 11.25 C ATOM 4 O ALA A 1 -6.943 5.021 5.488 1.00 2.44 O ATOM 5 CB ALA A 1 -5.655 4.788 7.929 1.00 43.12 C ATOM 0 H1 ALA A 1 -3.195 5.821 7.148 1.00 21.53 H new ATOM 0 H2 ALA A 1 -3.672 5.986 5.527 1.00 21.53 H new ATOM 0 H3 ALA A 1 -4.558 6.755 6.754 1.00 21.53 H new ATOM 0 HA ALA A 1 -4.211 3.847 6.663 1.00 63.44 H new ATOM 0 HB1 ALA A 1 -6.282 3.900 8.012 1.00 43.12 H new ATOM 0 HB2 ALA A 1 -4.972 4.830 8.777 1.00 43.12 H new ATOM 0 HB3 ALA A 1 -6.284 5.678 7.926 1.00 43.12 H new ATOM 11 N GLN A 2 -5.290 3.984 4.367 1.00 65.22 N ATOM 12 CA GLN A 2 -6.081 3.792 3.159 1.00 34.31 C ATOM 13 C GLN A 2 -5.878 2.391 2.592 1.00 2.25 C ATOM 14 O GLN A 2 -4.796 1.815 2.706 1.00 3.51 O ATOM 15 CB GLN A 2 -5.709 4.838 2.107 1.00 72.54 C ATOM 16 CG GLN A 2 -4.209 5.007 1.921 1.00 53.02 C ATOM 17 CD GLN A 2 -3.689 6.299 2.518 1.00 5.12 C ATOM 18 OE1 GLN A 2 -2.886 6.285 3.452 1.00 23.51 O ATOM 19 NE2 GLN A 2 -4.145 7.426 1.984 1.00 24.44 N ATOM 0 H GLN A 2 -4.339 3.618 4.311 1.00 65.22 H new ATOM 0 HA GLN A 2 -7.132 3.910 3.422 1.00 34.31 H new ATOM 0 HB2 GLN A 2 -6.156 4.557 1.153 1.00 72.54 H new ATOM 0 HB3 GLN A 2 -6.142 5.797 2.391 1.00 72.54 H new ATOM 0 HG2 GLN A 2 -3.693 4.165 2.381 1.00 53.02 H new ATOM 0 HG3 GLN A 2 -3.974 4.982 0.857 1.00 53.02 H new ATOM 0 HE21 GLN A 2 -4.810 7.392 1.211 1.00 24.44 H new ATOM 0 HE22 GLN A 2 -3.831 8.326 2.347 1.00 24.44 H new ATOM 28 N ARG A 3 -6.925 1.847 1.981 1.00 52.25 N ATOM 29 CA ARG A 3 -6.862 0.512 1.398 1.00 30.24 C ATOM 30 C ARG A 3 -6.585 0.586 -0.101 1.00 13.31 C ATOM 31 O ARG A 3 -7.061 1.491 -0.787 1.00 31.33 O ATOM 32 CB ARG A 3 -8.170 -0.240 1.650 1.00 33.12 C ATOM 33 CG ARG A 3 -8.525 -0.371 3.122 1.00 63.21 C ATOM 34 CD ARG A 3 -9.920 -0.945 3.311 1.00 73.11 C ATOM 35 NE ARG A 3 -9.890 -2.381 3.575 1.00 3.33 N ATOM 36 CZ ARG A 3 -10.917 -3.056 4.081 1.00 21.51 C ATOM 37 NH1 ARG A 3 -12.047 -2.429 4.374 1.00 72.42 N ATOM 38 NH2 ARG A 3 -10.813 -4.362 4.294 1.00 74.21 N ATOM 0 H ARG A 3 -7.828 2.310 1.877 1.00 52.25 H new ATOM 0 HA ARG A 3 -6.044 -0.027 1.875 1.00 30.24 H new ATOM 0 HB2 ARG A 3 -8.980 0.275 1.134 1.00 33.12 H new ATOM 0 HB3 ARG A 3 -8.096 -1.236 1.213 1.00 33.12 H new ATOM 0 HG2 ARG A 3 -7.796 -1.013 3.617 1.00 63.21 H new ATOM 0 HG3 ARG A 3 -8.465 0.607 3.600 1.00 63.21 H new ATOM 0 HD2 ARG A 3 -10.413 -0.435 4.138 1.00 73.11 H new ATOM 0 HD3 ARG A 3 -10.515 -0.753 2.418 1.00 73.11 H new ATOM 0 HE ARG A 3 -9.035 -2.894 3.359 1.00 3.33 H new ATOM 0 HH11 ARG A 3 -12.130 -1.426 4.211 1.00 72.42 H new ATOM 0 HH12 ARG A 3 -12.833 -2.950 4.762 1.00 72.42 H new ATOM 0 HH21 ARG A 3 -9.945 -4.848 4.069 1.00 74.21 H new ATOM 0 HH22 ARG A 3 -11.601 -4.880 4.682 1.00 74.21 H new ATOM 52 N CYS A 4 -5.813 -0.372 -0.602 1.00 61.11 N ATOM 53 CA CYS A 4 -5.471 -0.416 -2.019 1.00 0.32 C ATOM 54 C CYS A 4 -5.470 -1.853 -2.534 1.00 41.05 C ATOM 55 O CYS A 4 -5.842 -2.781 -1.816 1.00 64.41 O ATOM 56 CB CYS A 4 -4.101 0.222 -2.254 1.00 72.11 C ATOM 57 SG CYS A 4 -2.819 -0.312 -1.076 1.00 32.53 S ATOM 0 H CYS A 4 -5.412 -1.129 -0.048 1.00 61.11 H new ATOM 0 HA CYS A 4 -6.226 0.148 -2.567 1.00 0.32 H new ATOM 0 HB2 CYS A 4 -3.771 -0.015 -3.265 1.00 72.11 H new ATOM 0 HB3 CYS A 4 -4.202 1.306 -2.197 1.00 72.11 H new ATOM 62 N GLY A 5 -5.050 -2.028 -3.783 1.00 51.20 N ATOM 63 CA GLY A 5 -5.009 -3.353 -4.373 1.00 42.21 C ATOM 64 C GLY A 5 -6.381 -3.989 -4.468 1.00 40.33 C ATOM 65 O GLY A 5 -7.386 -3.293 -4.624 1.00 5.43 O ATOM 0 H GLY A 5 -4.737 -1.276 -4.397 1.00 51.20 H new ATOM 0 HA2 GLY A 5 -4.572 -3.290 -5.369 1.00 42.21 H new ATOM 0 HA3 GLY A 5 -4.356 -3.992 -3.778 1.00 42.21 H new ATOM 69 N ASP A 6 -6.426 -5.314 -4.376 1.00 50.25 N ATOM 70 CA ASP A 6 -7.686 -6.043 -4.454 1.00 2.41 C ATOM 71 C ASP A 6 -8.645 -5.588 -3.358 1.00 11.44 C ATOM 72 O ASP A 6 -9.857 -5.778 -3.464 1.00 61.52 O ATOM 73 CB ASP A 6 -7.437 -7.548 -4.338 1.00 31.31 C ATOM 74 CG ASP A 6 -8.698 -8.362 -4.549 1.00 71.03 C ATOM 75 OD1 ASP A 6 -9.214 -8.374 -5.687 1.00 24.13 O ATOM 76 OD2 ASP A 6 -9.170 -8.986 -3.576 1.00 32.20 O ATOM 0 H ASP A 6 -5.604 -5.905 -4.247 1.00 50.25 H new ATOM 0 HA ASP A 6 -8.141 -5.831 -5.422 1.00 2.41 H new ATOM 0 HB2 ASP A 6 -6.688 -7.847 -5.072 1.00 31.31 H new ATOM 0 HB3 ASP A 6 -7.025 -7.770 -3.354 1.00 31.31 H new ATOM 82 N GLN A 7 -8.094 -4.991 -2.307 1.00 40.55 N ATOM 83 CA GLN A 7 -8.902 -4.511 -1.191 1.00 21.44 C ATOM 84 C GLN A 7 -9.529 -3.159 -1.514 1.00 64.31 C ATOM 85 O GLN A 7 -10.258 -2.591 -0.701 1.00 21.41 O ATOM 86 CB GLN A 7 -8.049 -4.402 0.073 1.00 23.12 C ATOM 87 CG GLN A 7 -7.612 -5.747 0.631 1.00 23.21 C ATOM 88 CD GLN A 7 -8.639 -6.352 1.568 1.00 32.34 C ATOM 89 OE1 GLN A 7 -9.844 -6.185 1.377 1.00 3.13 O ATOM 90 NE2 GLN A 7 -8.166 -7.061 2.586 1.00 0.33 N ATOM 0 H GLN A 7 -7.092 -4.828 -2.204 1.00 40.55 H new ATOM 0 HA GLN A 7 -9.703 -5.230 -1.020 1.00 21.44 H new ATOM 0 HB2 GLN A 7 -7.164 -3.804 -0.146 1.00 23.12 H new ATOM 0 HB3 GLN A 7 -8.613 -3.867 0.837 1.00 23.12 H new ATOM 0 HG2 GLN A 7 -7.428 -6.436 -0.194 1.00 23.21 H new ATOM 0 HG3 GLN A 7 -6.668 -5.626 1.162 1.00 23.21 H new ATOM 0 HE21 GLN A 7 -7.159 -7.173 2.705 1.00 0.33 H new ATOM 0 HE22 GLN A 7 -8.809 -7.494 3.249 1.00 0.33 H new ATOM 99 N ALA A 8 -9.239 -2.648 -2.707 1.00 2.21 N ATOM 100 CA ALA A 8 -9.775 -1.363 -3.138 1.00 44.31 C ATOM 101 C ALA A 8 -10.177 -1.401 -4.608 1.00 51.24 C ATOM 102 O ALA A 8 -10.042 -0.410 -5.325 1.00 44.25 O ATOM 103 CB ALA A 8 -8.758 -0.258 -2.896 1.00 3.13 C ATOM 0 H ALA A 8 -8.636 -3.105 -3.391 1.00 2.21 H new ATOM 0 HA ALA A 8 -10.668 -1.155 -2.549 1.00 44.31 H new ATOM 0 HB1 ALA A 8 -9.172 0.696 -3.223 1.00 3.13 H new ATOM 0 HB2 ALA A 8 -8.523 -0.206 -1.833 1.00 3.13 H new ATOM 0 HB3 ALA A 8 -7.849 -0.471 -3.459 1.00 3.13 H new ATOM 109 N ARG A 9 -10.673 -2.552 -5.052 1.00 3.41 N ATOM 110 CA ARG A 9 -11.093 -2.720 -6.437 1.00 74.52 C ATOM 111 C ARG A 9 -9.937 -2.438 -7.393 1.00 12.00 C ATOM 112 O ARG A 9 -10.145 -1.990 -8.520 1.00 50.23 O ATOM 113 CB ARG A 9 -12.267 -1.791 -6.752 1.00 0.15 C ATOM 114 CG ARG A 9 -13.045 -2.192 -7.995 1.00 13.33 C ATOM 115 CD ARG A 9 -13.308 -0.998 -8.898 1.00 23.31 C ATOM 116 NE ARG A 9 -14.675 -0.990 -9.411 1.00 72.13 N ATOM 117 CZ ARG A 9 -15.739 -0.728 -8.662 1.00 54.43 C ATOM 118 NH1 ARG A 9 -15.596 -0.454 -7.373 1.00 51.12 N ATOM 119 NH2 ARG A 9 -16.952 -0.740 -9.202 1.00 2.20 N ATOM 0 H ARG A 9 -10.793 -3.382 -4.471 1.00 3.41 H new ATOM 0 HA ARG A 9 -11.410 -3.754 -6.572 1.00 74.52 H new ATOM 0 HB2 ARG A 9 -12.945 -1.774 -5.899 1.00 0.15 H new ATOM 0 HB3 ARG A 9 -11.892 -0.776 -6.880 1.00 0.15 H new ATOM 0 HG2 ARG A 9 -12.488 -2.950 -8.546 1.00 13.33 H new ATOM 0 HG3 ARG A 9 -13.993 -2.644 -7.702 1.00 13.33 H new ATOM 0 HD2 ARG A 9 -13.123 -0.077 -8.344 1.00 23.31 H new ATOM 0 HD3 ARG A 9 -12.608 -1.014 -9.733 1.00 23.31 H new ATOM 0 HE ARG A 9 -14.820 -1.197 -10.399 1.00 72.13 H new ATOM 0 HH11 ARG A 9 -14.666 -0.444 -6.954 1.00 51.12 H new ATOM 0 HH12 ARG A 9 -16.416 -0.253 -6.800 1.00 51.12 H new ATOM 0 HH21 ARG A 9 -17.067 -0.951 -10.193 1.00 2.20 H new ATOM 0 HH22 ARG A 9 -17.769 -0.539 -8.625 1.00 2.20 H new ATOM 133 N GLY A 10 -8.718 -2.705 -6.935 1.00 3.23 N ATOM 134 CA GLY A 10 -7.548 -2.474 -7.761 1.00 33.34 C ATOM 135 C GLY A 10 -7.126 -1.019 -7.775 1.00 24.53 C ATOM 136 O GLY A 10 -6.502 -0.555 -8.729 1.00 23.11 O ATOM 0 H GLY A 10 -8.520 -3.077 -6.006 1.00 3.23 H new ATOM 0 HA2 GLY A 10 -6.723 -3.085 -7.395 1.00 33.34 H new ATOM 0 HA3 GLY A 10 -7.757 -2.798 -8.780 1.00 33.34 H new ATOM 140 N ALA A 11 -7.468 -0.295 -6.714 1.00 13.03 N ATOM 141 CA ALA A 11 -7.120 1.116 -6.607 1.00 73.23 C ATOM 142 C ALA A 11 -5.658 1.292 -6.210 1.00 61.14 C ATOM 143 O ALA A 11 -5.135 0.549 -5.379 1.00 53.44 O ATOM 144 CB ALA A 11 -8.029 1.810 -5.604 1.00 1.32 C ATOM 0 H ALA A 11 -7.986 -0.663 -5.916 1.00 13.03 H new ATOM 0 HA ALA A 11 -7.261 1.575 -7.586 1.00 73.23 H new ATOM 0 HB1 ALA A 11 -7.757 2.863 -5.535 1.00 1.32 H new ATOM 0 HB2 ALA A 11 -9.065 1.723 -5.931 1.00 1.32 H new ATOM 0 HB3 ALA A 11 -7.917 1.341 -4.626 1.00 1.32 H new ATOM 150 N LYS A 12 -5.003 2.281 -6.809 1.00 22.22 N ATOM 151 CA LYS A 12 -3.601 2.557 -6.518 1.00 3.24 C ATOM 152 C LYS A 12 -3.466 3.725 -5.546 1.00 31.23 C ATOM 153 O LYS A 12 -4.375 4.545 -5.416 1.00 63.32 O ATOM 154 CB LYS A 12 -2.841 2.865 -7.811 1.00 14.34 C ATOM 155 CG LYS A 12 -2.504 1.630 -8.627 1.00 31.25 C ATOM 156 CD LYS A 12 -3.385 1.519 -9.861 1.00 20.43 C ATOM 157 CE LYS A 12 -3.018 0.305 -10.700 1.00 33.24 C ATOM 158 NZ LYS A 12 -2.761 0.669 -12.120 1.00 73.32 N ATOM 0 H LYS A 12 -5.421 2.905 -7.499 1.00 22.22 H new ATOM 0 HA LYS A 12 -3.171 1.670 -6.054 1.00 3.24 H new ATOM 0 HB2 LYS A 12 -3.439 3.542 -8.422 1.00 14.34 H new ATOM 0 HB3 LYS A 12 -1.918 3.390 -7.564 1.00 14.34 H new ATOM 0 HG2 LYS A 12 -1.457 1.666 -8.928 1.00 31.25 H new ATOM 0 HG3 LYS A 12 -2.627 0.740 -8.010 1.00 31.25 H new ATOM 0 HD2 LYS A 12 -4.430 1.451 -9.558 1.00 20.43 H new ATOM 0 HD3 LYS A 12 -3.285 2.422 -10.463 1.00 20.43 H new ATOM 0 HE2 LYS A 12 -2.132 -0.171 -10.281 1.00 33.24 H new ATOM 0 HE3 LYS A 12 -3.825 -0.426 -10.653 1.00 33.24 H new ATOM 0 HZ1 LYS A 12 -2.514 -0.186 -12.658 1.00 73.32 H new ATOM 0 HZ2 LYS A 12 -3.615 1.100 -12.528 1.00 73.32 H new ATOM 0 HZ3 LYS A 12 -1.974 1.347 -12.168 1.00 73.32 H new ATOM 172 N CYS A 13 -2.327 3.794 -4.866 1.00 65.44 N ATOM 173 CA CYS A 13 -2.071 4.862 -3.907 1.00 54.21 C ATOM 174 C CYS A 13 -1.080 5.874 -4.471 1.00 43.13 C ATOM 175 O CYS A 13 -0.310 5.584 -5.387 1.00 33.33 O ATOM 176 CB CYS A 13 -1.535 4.282 -2.597 1.00 13.33 C ATOM 177 SG CYS A 13 -2.824 3.605 -1.500 1.00 75.33 S ATOM 0 H CYS A 13 -1.566 3.122 -4.961 1.00 65.44 H new ATOM 0 HA CYS A 13 -3.013 5.374 -3.711 1.00 54.21 H new ATOM 0 HB2 CYS A 13 -0.818 3.494 -2.828 1.00 13.33 H new ATOM 0 HB3 CYS A 13 -0.991 5.061 -2.063 1.00 13.33 H new ATOM 182 N PRO A 14 -1.096 7.093 -3.911 1.00 62.24 N ATOM 183 CA PRO A 14 -0.204 8.174 -4.342 1.00 61.42 C ATOM 184 C PRO A 14 1.250 7.912 -3.962 1.00 24.03 C ATOM 185 O PRO A 14 1.582 6.850 -3.437 1.00 2.23 O ATOM 186 CB PRO A 14 -0.739 9.396 -3.593 1.00 44.51 C ATOM 187 CG PRO A 14 -1.417 8.836 -2.390 1.00 53.42 C ATOM 188 CD PRO A 14 -1.986 7.511 -2.815 1.00 31.25 C ATOM 0 HA PRO A 14 -0.199 8.290 -5.426 1.00 61.42 H new ATOM 0 HB2 PRO A 14 0.068 10.073 -3.313 1.00 44.51 H new ATOM 0 HB3 PRO A 14 -1.434 9.966 -4.210 1.00 44.51 H new ATOM 0 HG2 PRO A 14 -0.713 8.712 -1.567 1.00 53.42 H new ATOM 0 HG3 PRO A 14 -2.204 9.504 -2.039 1.00 53.42 H new ATOM 0 HD2 PRO A 14 -1.981 6.791 -1.997 1.00 31.25 H new ATOM 0 HD3 PRO A 14 -3.019 7.606 -3.150 1.00 31.25 H new ATOM 196 N ASN A 15 2.113 8.886 -4.231 1.00 34.01 N ATOM 197 CA ASN A 15 3.531 8.760 -3.917 1.00 33.52 C ATOM 198 C ASN A 15 3.788 9.034 -2.439 1.00 14.44 C ATOM 199 O ASN A 15 2.893 9.468 -1.712 1.00 22.34 O ATOM 200 CB ASN A 15 4.353 9.723 -4.777 1.00 3.30 C ATOM 201 CG ASN A 15 4.118 9.519 -6.261 1.00 2.33 C ATOM 202 OD1 ASN A 15 4.857 8.791 -6.923 1.00 31.01 O ATOM 203 ND2 ASN A 15 3.084 10.163 -6.790 1.00 11.10 N ATOM 0 H ASN A 15 1.855 9.772 -4.666 1.00 34.01 H new ATOM 0 HA ASN A 15 3.836 7.737 -4.136 1.00 33.52 H new ATOM 0 HB2 ASN A 15 4.101 10.749 -4.510 1.00 3.30 H new ATOM 0 HB3 ASN A 15 5.412 9.587 -4.558 1.00 3.30 H new ATOM 0 HD21 ASN A 15 2.876 10.064 -7.784 1.00 11.10 H new ATOM 0 HD22 ASN A 15 2.498 10.756 -6.203 1.00 11.10 H new ATOM 210 N CYS A 16 5.016 8.778 -2.000 1.00 61.45 N ATOM 211 CA CYS A 16 5.391 8.997 -0.609 1.00 21.55 C ATOM 212 C CYS A 16 4.636 8.046 0.314 1.00 4.51 C ATOM 213 O CYS A 16 4.635 8.218 1.535 1.00 31.33 O ATOM 214 CB CYS A 16 5.114 10.446 -0.205 1.00 41.24 C ATOM 215 SG CYS A 16 5.997 10.982 1.295 1.00 53.52 S ATOM 0 H CYS A 16 5.768 8.419 -2.588 1.00 61.45 H new ATOM 0 HA CYS A 16 6.458 8.799 -0.511 1.00 21.55 H new ATOM 0 HB2 CYS A 16 5.391 11.101 -1.031 1.00 41.24 H new ATOM 0 HB3 CYS A 16 4.043 10.569 -0.046 1.00 41.24 H new ATOM 220 N LEU A 17 3.993 7.044 -0.274 1.00 62.32 N ATOM 221 CA LEU A 17 3.233 6.064 0.495 1.00 64.21 C ATOM 222 C LEU A 17 3.555 4.645 0.038 1.00 3.31 C ATOM 223 O LEU A 17 4.056 4.435 -1.067 1.00 62.05 O ATOM 224 CB LEU A 17 1.734 6.330 0.354 1.00 1.51 C ATOM 225 CG LEU A 17 0.842 5.735 1.445 1.00 11.01 C ATOM 226 CD1 LEU A 17 1.066 6.452 2.768 1.00 21.44 C ATOM 227 CD2 LEU A 17 -0.622 5.811 1.037 1.00 44.13 C ATOM 0 H LEU A 17 3.982 6.888 -1.282 1.00 62.32 H new ATOM 0 HA LEU A 17 3.516 6.161 1.543 1.00 64.21 H new ATOM 0 HB2 LEU A 17 1.577 7.408 0.332 1.00 1.51 H new ATOM 0 HB3 LEU A 17 1.405 5.940 -0.609 1.00 1.51 H new ATOM 0 HG LEU A 17 1.109 4.686 1.574 1.00 11.01 H new ATOM 0 HD11 LEU A 17 0.423 6.015 3.532 1.00 21.44 H new ATOM 0 HD12 LEU A 17 2.109 6.346 3.067 1.00 21.44 H new ATOM 0 HD13 LEU A 17 0.827 7.509 2.654 1.00 21.44 H new ATOM 0 HD21 LEU A 17 -1.242 5.383 1.825 1.00 44.13 H new ATOM 0 HD22 LEU A 17 -0.902 6.853 0.880 1.00 44.13 H new ATOM 0 HD23 LEU A 17 -0.772 5.252 0.114 1.00 44.13 H new ATOM 239 N CYS A 18 3.263 3.673 0.896 1.00 72.12 N ATOM 240 CA CYS A 18 3.519 2.273 0.582 1.00 24.40 C ATOM 241 C CYS A 18 2.230 1.459 0.633 1.00 72.14 C ATOM 242 O CYS A 18 1.427 1.604 1.556 1.00 34.22 O ATOM 243 CB CYS A 18 4.543 1.689 1.557 1.00 20.23 C ATOM 244 SG CYS A 18 6.135 2.574 1.584 1.00 0.02 S ATOM 0 H CYS A 18 2.849 3.830 1.815 1.00 72.12 H new ATOM 0 HA CYS A 18 3.920 2.221 -0.430 1.00 24.40 H new ATOM 0 HB2 CYS A 18 4.118 1.697 2.561 1.00 20.23 H new ATOM 0 HB3 CYS A 18 4.724 0.646 1.296 1.00 20.23 H new ATOM 249 N CYS A 19 2.037 0.602 -0.365 1.00 3.20 N ATOM 250 CA CYS A 19 0.845 -0.234 -0.435 1.00 32.13 C ATOM 251 C CYS A 19 1.156 -1.661 0.009 1.00 2.32 C ATOM 252 O CYS A 19 1.842 -2.405 -0.690 1.00 12.22 O ATOM 253 CB CYS A 19 0.286 -0.243 -1.859 1.00 0.25 C ATOM 254 SG CYS A 19 -1.297 -1.128 -2.030 1.00 53.13 S ATOM 0 H CYS A 19 2.691 0.469 -1.136 1.00 3.20 H new ATOM 0 HA CYS A 19 0.098 0.184 0.239 1.00 32.13 H new ATOM 0 HB2 CYS A 19 0.153 0.786 -2.192 1.00 0.25 H new ATOM 0 HB3 CYS A 19 1.019 -0.700 -2.523 1.00 0.25 H new ATOM 259 N GLY A 20 0.645 -2.036 1.179 1.00 73.05 N ATOM 260 CA GLY A 20 0.878 -3.371 1.697 1.00 22.52 C ATOM 261 C GLY A 20 0.219 -4.444 0.853 1.00 45.33 C ATOM 262 O GLY A 20 -0.920 -4.285 0.412 1.00 62.11 O ATOM 0 H GLY A 20 0.074 -1.438 1.777 1.00 73.05 H new ATOM 0 HA2 GLY A 20 1.951 -3.557 1.743 1.00 22.52 H new ATOM 0 HA3 GLY A 20 0.500 -3.433 2.717 1.00 22.52 H new ATOM 266 N LYS A 21 0.935 -5.539 0.627 1.00 54.05 N ATOM 267 CA LYS A 21 0.413 -6.643 -0.171 1.00 21.15 C ATOM 268 C LYS A 21 -1.018 -6.978 0.235 1.00 12.34 C ATOM 269 O LYS A 21 -1.816 -7.430 -0.586 1.00 51.23 O ATOM 270 CB LYS A 21 1.303 -7.879 -0.011 1.00 74.24 C ATOM 271 CG LYS A 21 0.792 -9.097 -0.761 1.00 74.31 C ATOM 272 CD LYS A 21 1.902 -10.104 -1.012 1.00 72.22 C ATOM 273 CE LYS A 21 1.346 -11.440 -1.482 1.00 25.31 C ATOM 274 NZ LYS A 21 2.389 -12.503 -1.487 1.00 63.42 N ATOM 0 H LYS A 21 1.879 -5.687 0.985 1.00 54.05 H new ATOM 0 HA LYS A 21 0.412 -6.335 -1.217 1.00 21.15 H new ATOM 0 HB2 LYS A 21 2.307 -7.641 -0.362 1.00 74.24 H new ATOM 0 HB3 LYS A 21 1.385 -8.123 1.048 1.00 74.24 H new ATOM 0 HG2 LYS A 21 -0.006 -9.569 -0.189 1.00 74.31 H new ATOM 0 HG3 LYS A 21 0.361 -8.785 -1.712 1.00 74.31 H new ATOM 0 HD2 LYS A 21 2.589 -9.711 -1.761 1.00 72.22 H new ATOM 0 HD3 LYS A 21 2.477 -10.249 -0.097 1.00 72.22 H new ATOM 0 HE2 LYS A 21 0.524 -11.740 -0.832 1.00 25.31 H new ATOM 0 HE3 LYS A 21 0.935 -11.330 -2.485 1.00 25.31 H new ATOM 0 HZ1 LYS A 21 1.971 -13.398 -1.813 1.00 63.42 H new ATOM 0 HZ2 LYS A 21 3.162 -12.228 -2.127 1.00 63.42 H new ATOM 0 HZ3 LYS A 21 2.764 -12.626 -0.525 1.00 63.42 H new ATOM 288 N TYR A 22 -1.335 -6.755 1.506 1.00 71.34 N ATOM 289 CA TYR A 22 -2.671 -7.034 2.020 1.00 0.03 C ATOM 290 C TYR A 22 -3.620 -5.878 1.728 1.00 53.05 C ATOM 291 O TYR A 22 -4.473 -5.538 2.546 1.00 52.42 O ATOM 292 CB TYR A 22 -2.615 -7.295 3.526 1.00 12.31 C ATOM 293 CG TYR A 22 -1.803 -8.515 3.900 1.00 65.33 C ATOM 294 CD1 TYR A 22 -0.415 -8.491 3.852 1.00 62.43 C ATOM 295 CD2 TYR A 22 -2.424 -9.692 4.301 1.00 24.01 C ATOM 296 CE1 TYR A 22 0.332 -9.602 4.192 1.00 34.45 C ATOM 297 CE2 TYR A 22 -1.685 -10.807 4.644 1.00 2.13 C ATOM 298 CZ TYR A 22 -0.308 -10.758 4.588 1.00 61.10 C ATOM 299 OH TYR A 22 0.431 -11.868 4.927 1.00 22.00 O ATOM 0 H TYR A 22 -0.686 -6.382 2.199 1.00 71.34 H new ATOM 0 HA TYR A 22 -3.048 -7.924 1.517 1.00 0.03 H new ATOM 0 HB2 TYR A 22 -2.192 -6.421 4.022 1.00 12.31 H new ATOM 0 HB3 TYR A 22 -3.631 -7.415 3.903 1.00 12.31 H new ATOM 0 HD1 TYR A 22 0.089 -7.587 3.543 1.00 62.43 H new ATOM 0 HD2 TYR A 22 -3.502 -9.735 4.345 1.00 24.01 H new ATOM 0 HE1 TYR A 22 1.410 -9.566 4.148 1.00 34.45 H new ATOM 0 HE2 TYR A 22 -2.183 -11.713 4.955 1.00 2.13 H new ATOM 0 HH TYR A 22 -0.172 -12.597 5.184 1.00 22.00 H new ATOM 309 N GLY A 23 -3.466 -5.276 0.552 1.00 41.12 N ATOM 310 CA GLY A 23 -4.316 -4.163 0.171 1.00 21.20 C ATOM 311 C GLY A 23 -4.450 -3.131 1.273 1.00 3.14 C ATOM 312 O GLY A 23 -5.546 -2.638 1.541 1.00 3.42 O ATOM 0 H GLY A 23 -2.768 -5.539 -0.143 1.00 41.12 H new ATOM 0 HA2 GLY A 23 -3.908 -3.687 -0.720 1.00 21.20 H new ATOM 0 HA3 GLY A 23 -5.305 -4.539 -0.093 1.00 21.20 H new ATOM 316 N PHE A 24 -3.333 -2.805 1.915 1.00 43.13 N ATOM 317 CA PHE A 24 -3.331 -1.827 2.998 1.00 34.13 C ATOM 318 C PHE A 24 -2.233 -0.788 2.790 1.00 32.35 C ATOM 319 O PHE A 24 -1.052 -1.069 2.993 1.00 64.24 O ATOM 320 CB PHE A 24 -3.141 -2.527 4.345 1.00 64.43 C ATOM 321 CG PHE A 24 -3.538 -1.681 5.521 1.00 71.34 C ATOM 322 CD1 PHE A 24 -4.848 -1.673 5.973 1.00 13.43 C ATOM 323 CD2 PHE A 24 -2.604 -0.894 6.174 1.00 61.32 C ATOM 324 CE1 PHE A 24 -5.217 -0.896 7.055 1.00 63.32 C ATOM 325 CE2 PHE A 24 -2.966 -0.115 7.256 1.00 52.35 C ATOM 326 CZ PHE A 24 -4.275 -0.116 7.697 1.00 22.22 C ATOM 0 H PHE A 24 -2.418 -3.203 1.705 1.00 43.13 H new ATOM 0 HA PHE A 24 -4.294 -1.316 2.996 1.00 34.13 H new ATOM 0 HB2 PHE A 24 -3.727 -3.446 4.354 1.00 64.43 H new ATOM 0 HB3 PHE A 24 -2.095 -2.815 4.451 1.00 64.43 H new ATOM 0 HD1 PHE A 24 -5.589 -2.281 5.474 1.00 13.43 H new ATOM 0 HD2 PHE A 24 -1.579 -0.889 5.833 1.00 61.32 H new ATOM 0 HE1 PHE A 24 -6.241 -0.899 7.398 1.00 63.32 H new ATOM 0 HE2 PHE A 24 -2.227 0.494 7.756 1.00 52.35 H new ATOM 0 HZ PHE A 24 -4.561 0.492 8.542 1.00 22.22 H new ATOM 336 N CYS A 25 -2.631 0.412 2.383 1.00 73.03 N ATOM 337 CA CYS A 25 -1.683 1.493 2.146 1.00 65.01 C ATOM 338 C CYS A 25 -1.420 2.278 3.429 1.00 33.03 C ATOM 339 O CYS A 25 -2.346 2.795 4.053 1.00 74.21 O ATOM 340 CB CYS A 25 -2.209 2.433 1.060 1.00 70.42 C ATOM 341 SG CYS A 25 -1.942 1.831 -0.639 1.00 24.24 S ATOM 0 H CYS A 25 -3.605 0.660 2.210 1.00 73.03 H new ATOM 0 HA CYS A 25 -0.744 1.051 1.812 1.00 65.01 H new ATOM 0 HB2 CYS A 25 -3.277 2.589 1.215 1.00 70.42 H new ATOM 0 HB3 CYS A 25 -1.726 3.404 1.170 1.00 70.42 H new ATOM 346 N GLY A 26 -0.151 2.361 3.816 1.00 75.11 N ATOM 347 CA GLY A 26 0.211 3.083 5.022 1.00 74.40 C ATOM 348 C GLY A 26 1.581 3.724 4.924 1.00 40.30 C ATOM 349 O GLY A 26 2.089 3.956 3.827 1.00 43.01 O ATOM 0 H GLY A 26 0.633 1.941 3.316 1.00 75.11 H new ATOM 0 HA2 GLY A 26 -0.534 3.854 5.218 1.00 74.40 H new ATOM 0 HA3 GLY A 26 0.193 2.399 5.871 1.00 74.40 H new ATOM 353 N SER A 27 2.181 4.013 6.074 1.00 43.21 N ATOM 354 CA SER A 27 3.498 4.637 6.115 1.00 34.33 C ATOM 355 C SER A 27 4.403 3.931 7.121 1.00 41.42 C ATOM 356 O SER A 27 4.029 2.912 7.700 1.00 65.45 O ATOM 357 CB SER A 27 3.374 6.118 6.474 1.00 42.41 C ATOM 358 OG SER A 27 4.583 6.810 6.213 1.00 13.43 O ATOM 0 H SER A 27 1.775 3.825 6.991 1.00 43.21 H new ATOM 0 HA SER A 27 3.946 4.548 5.125 1.00 34.33 H new ATOM 0 HB2 SER A 27 2.563 6.568 5.901 1.00 42.41 H new ATOM 0 HB3 SER A 27 3.114 6.219 7.528 1.00 42.41 H new ATOM 0 HG SER A 27 4.477 7.755 6.449 1.00 13.43 H new ATOM 364 N GLY A 28 5.595 4.483 7.324 1.00 71.24 N ATOM 365 CA GLY A 28 6.535 3.896 8.260 1.00 33.35 C ATOM 366 C GLY A 28 7.162 2.621 7.729 1.00 71.43 C ATOM 367 O GLY A 28 6.617 1.981 6.829 1.00 42.41 O ATOM 0 H GLY A 28 5.926 5.327 6.857 1.00 71.24 H new ATOM 0 HA2 GLY A 28 7.320 4.618 8.483 1.00 33.35 H new ATOM 0 HA3 GLY A 28 6.023 3.682 9.198 1.00 33.35 H new ATOM 371 N ASP A 29 8.313 2.255 8.283 1.00 34.01 N ATOM 372 CA ASP A 29 9.016 1.049 7.858 1.00 41.34 C ATOM 373 C ASP A 29 8.182 -0.195 8.145 1.00 14.25 C ATOM 374 O ASP A 29 8.435 -1.265 7.593 1.00 74.42 O ATOM 375 CB ASP A 29 10.367 0.947 8.566 1.00 31.14 C ATOM 376 CG ASP A 29 11.524 1.328 7.663 1.00 32.21 C ATOM 377 OD1 ASP A 29 12.476 0.527 7.546 1.00 12.31 O ATOM 378 OD2 ASP A 29 11.478 2.427 7.072 1.00 1.32 O ATOM 0 H ASP A 29 8.779 2.775 9.027 1.00 34.01 H new ATOM 0 HA ASP A 29 9.181 1.113 6.783 1.00 41.34 H new ATOM 0 HB2 ASP A 29 10.365 1.596 9.442 1.00 31.14 H new ATOM 0 HB3 ASP A 29 10.510 -0.072 8.924 1.00 31.14 H new ATOM 384 N ALA A 30 7.186 -0.047 9.012 1.00 50.40 N ATOM 385 CA ALA A 30 6.314 -1.159 9.371 1.00 43.21 C ATOM 386 C ALA A 30 5.578 -1.696 8.149 1.00 71.01 C ATOM 387 O ALA A 30 5.290 -2.890 8.061 1.00 33.14 O ATOM 388 CB ALA A 30 5.321 -0.727 10.440 1.00 12.43 C ATOM 0 H ALA A 30 6.963 0.832 9.479 1.00 50.40 H new ATOM 0 HA ALA A 30 6.935 -1.961 9.770 1.00 43.21 H new ATOM 0 HB1 ALA A 30 4.676 -1.567 10.698 1.00 12.43 H new ATOM 0 HB2 ALA A 30 5.862 -0.398 11.327 1.00 12.43 H new ATOM 0 HB3 ALA A 30 4.713 0.094 10.061 1.00 12.43 H new ATOM 394 N TYR A 31 5.275 -0.808 7.208 1.00 63.21 N ATOM 395 CA TYR A 31 4.570 -1.193 5.992 1.00 33.25 C ATOM 396 C TYR A 31 5.420 -0.912 4.757 1.00 51.45 C ATOM 397 O TYR A 31 5.163 -1.445 3.676 1.00 4.30 O ATOM 398 CB TYR A 31 3.240 -0.445 5.890 1.00 2.12 C ATOM 399 CG TYR A 31 2.278 -0.766 7.012 1.00 32.10 C ATOM 400 CD1 TYR A 31 1.455 -1.884 6.951 1.00 21.42 C ATOM 401 CD2 TYR A 31 2.192 0.050 8.134 1.00 10.21 C ATOM 402 CE1 TYR A 31 0.575 -2.180 7.973 1.00 12.21 C ATOM 403 CE2 TYR A 31 1.315 -0.239 9.162 1.00 34.31 C ATOM 404 CZ TYR A 31 0.509 -1.355 9.076 1.00 54.50 C ATOM 405 OH TYR A 31 -0.367 -1.648 10.097 1.00 54.13 O ATOM 0 H TYR A 31 5.507 0.184 7.265 1.00 63.21 H new ATOM 0 HA TYR A 31 4.374 -2.264 6.040 1.00 33.25 H new ATOM 0 HB2 TYR A 31 3.435 0.627 5.885 1.00 2.12 H new ATOM 0 HB3 TYR A 31 2.768 -0.687 4.938 1.00 2.12 H new ATOM 0 HD1 TYR A 31 1.505 -2.533 6.089 1.00 21.42 H new ATOM 0 HD2 TYR A 31 2.821 0.925 8.203 1.00 10.21 H new ATOM 0 HE1 TYR A 31 -0.058 -3.053 7.909 1.00 12.21 H new ATOM 0 HE2 TYR A 31 1.261 0.405 10.027 1.00 34.31 H new ATOM 0 HH TYR A 31 -0.289 -0.969 10.800 1.00 54.13 H new ATOM 415 N CYS A 32 6.435 -0.070 4.924 1.00 70.01 N ATOM 416 CA CYS A 32 7.325 0.284 3.826 1.00 35.43 C ATOM 417 C CYS A 32 8.505 -0.681 3.748 1.00 41.33 C ATOM 418 O CYS A 32 9.105 -0.861 2.689 1.00 11.14 O ATOM 419 CB CYS A 32 7.833 1.717 3.995 1.00 50.12 C ATOM 420 SG CYS A 32 6.653 2.994 3.452 1.00 22.25 S ATOM 0 H CYS A 32 6.661 0.380 5.811 1.00 70.01 H new ATOM 0 HA CYS A 32 6.760 0.214 2.897 1.00 35.43 H new ATOM 0 HB2 CYS A 32 8.075 1.884 5.045 1.00 50.12 H new ATOM 0 HB3 CYS A 32 8.760 1.831 3.432 1.00 50.12 H new ATOM 425 N GLY A 33 8.831 -1.298 4.879 1.00 31.23 N ATOM 426 CA GLY A 33 9.938 -2.237 4.919 1.00 73.45 C ATOM 427 C GLY A 33 9.751 -3.393 3.957 1.00 3.15 C ATOM 428 O GLY A 33 8.646 -3.636 3.473 1.00 41.44 O ATOM 0 H GLY A 33 8.349 -1.165 5.768 1.00 31.23 H new ATOM 0 HA2 GLY A 33 10.863 -1.714 4.678 1.00 73.45 H new ATOM 0 HA3 GLY A 33 10.045 -2.625 5.932 1.00 73.45 H new ATOM 432 N ALA A 34 10.836 -4.110 3.679 1.00 53.33 N ATOM 433 CA ALA A 34 10.786 -5.248 2.769 1.00 25.25 C ATOM 434 C ALA A 34 10.234 -6.486 3.467 1.00 54.41 C ATOM 435 O ALA A 34 10.869 -7.043 4.361 1.00 75.34 O ATOM 436 CB ALA A 34 12.170 -5.533 2.205 1.00 73.42 C ATOM 0 H ALA A 34 11.759 -3.923 4.071 1.00 53.33 H new ATOM 0 HA ALA A 34 10.115 -4.996 1.948 1.00 25.25 H new ATOM 0 HB1 ALA A 34 12.118 -6.385 1.527 1.00 73.42 H new ATOM 0 HB2 ALA A 34 12.529 -4.659 1.662 1.00 73.42 H new ATOM 0 HB3 ALA A 34 12.856 -5.760 3.021 1.00 73.42 H new ATOM 442 N GLY A 35 9.043 -6.910 3.054 1.00 12.44 N ATOM 443 CA GLY A 35 8.424 -8.079 3.652 1.00 10.45 C ATOM 444 C GLY A 35 6.915 -8.074 3.508 1.00 71.11 C ATOM 445 O GLY A 35 6.277 -9.125 3.551 1.00 54.51 O ATOM 0 H GLY A 35 8.496 -6.465 2.317 1.00 12.44 H new ATOM 0 HA2 GLY A 35 8.827 -8.978 3.186 1.00 10.45 H new ATOM 0 HA3 GLY A 35 8.685 -8.123 4.709 1.00 10.45 H new ATOM 449 N SER A 36 6.342 -6.886 3.338 1.00 2.24 N ATOM 450 CA SER A 36 4.898 -6.748 3.192 1.00 24.10 C ATOM 451 C SER A 36 4.556 -5.703 2.135 1.00 71.21 C ATOM 452 O SER A 36 3.406 -5.280 2.011 1.00 44.41 O ATOM 453 CB SER A 36 4.264 -6.362 4.531 1.00 61.34 C ATOM 454 OG SER A 36 2.853 -6.282 4.422 1.00 61.21 O ATOM 0 H SER A 36 6.856 -6.006 3.298 1.00 2.24 H new ATOM 0 HA SER A 36 4.496 -7.709 2.871 1.00 24.10 H new ATOM 0 HB2 SER A 36 4.532 -7.097 5.290 1.00 61.34 H new ATOM 0 HB3 SER A 36 4.661 -5.403 4.862 1.00 61.34 H new ATOM 0 HG SER A 36 2.613 -5.907 3.549 1.00 61.21 H new ATOM 460 N CYS A 37 5.564 -5.289 1.373 1.00 10.13 N ATOM 461 CA CYS A 37 5.373 -4.294 0.325 1.00 2.23 C ATOM 462 C CYS A 37 5.017 -4.961 -1.000 1.00 73.12 C ATOM 463 O CYS A 37 5.632 -5.952 -1.392 1.00 0.33 O ATOM 464 CB CYS A 37 6.637 -3.448 0.160 1.00 3.42 C ATOM 465 SG CYS A 37 6.381 -1.904 -0.772 1.00 22.30 S ATOM 0 H CYS A 37 6.522 -5.628 1.462 1.00 10.13 H new ATOM 0 HA CYS A 37 4.547 -3.647 0.619 1.00 2.23 H new ATOM 0 HB2 CYS A 37 7.029 -3.203 1.147 1.00 3.42 H new ATOM 0 HB3 CYS A 37 7.397 -4.044 -0.346 1.00 3.42 H new ATOM 470 N GLN A 38 4.022 -4.409 -1.686 1.00 51.35 N ATOM 471 CA GLN A 38 3.584 -4.951 -2.967 1.00 43.25 C ATOM 472 C GLN A 38 3.515 -3.854 -4.026 1.00 14.23 C ATOM 473 O GLN A 38 4.067 -3.997 -5.117 1.00 51.05 O ATOM 474 CB GLN A 38 2.217 -5.621 -2.821 1.00 22.42 C ATOM 475 CG GLN A 38 1.559 -5.958 -4.150 1.00 64.13 C ATOM 476 CD GLN A 38 0.197 -6.600 -3.980 1.00 34.33 C ATOM 477 OE1 GLN A 38 0.028 -7.796 -4.222 1.00 44.21 O ATOM 478 NE2 GLN A 38 -0.784 -5.808 -3.563 1.00 33.35 N ATOM 0 H GLN A 38 3.504 -3.587 -1.376 1.00 51.35 H new ATOM 0 HA GLN A 38 4.313 -5.696 -3.287 1.00 43.25 H new ATOM 0 HB2 GLN A 38 2.330 -6.536 -2.239 1.00 22.42 H new ATOM 0 HB3 GLN A 38 1.558 -4.963 -2.255 1.00 22.42 H new ATOM 0 HG2 GLN A 38 1.456 -5.048 -4.741 1.00 64.13 H new ATOM 0 HG3 GLN A 38 2.207 -6.632 -4.711 1.00 64.13 H new ATOM 0 HE21 GLN A 38 -0.599 -4.823 -3.374 1.00 33.35 H new ATOM 0 HE22 GLN A 38 -1.723 -6.185 -3.431 1.00 33.35 H new ATOM 487 N SER A 39 2.833 -2.762 -3.697 1.00 72.03 N ATOM 488 CA SER A 39 2.689 -1.644 -4.622 1.00 12.31 C ATOM 489 C SER A 39 3.177 -0.346 -3.985 1.00 52.13 C ATOM 490 O SER A 39 3.232 -0.226 -2.761 1.00 53.25 O ATOM 491 CB SER A 39 1.228 -1.497 -5.052 1.00 41.44 C ATOM 492 OG SER A 39 0.972 -0.195 -5.551 1.00 70.42 O ATOM 0 H SER A 39 2.372 -2.627 -2.797 1.00 72.03 H new ATOM 0 HA SER A 39 3.300 -1.849 -5.501 1.00 12.31 H new ATOM 0 HB2 SER A 39 0.995 -2.236 -5.819 1.00 41.44 H new ATOM 0 HB3 SER A 39 0.574 -1.700 -4.204 1.00 41.44 H new ATOM 0 HG SER A 39 0.032 -0.127 -5.821 1.00 70.42 H new ATOM 498 N GLN A 40 3.530 0.622 -4.825 1.00 31.01 N ATOM 499 CA GLN A 40 4.014 1.910 -4.345 1.00 61.13 C ATOM 500 C GLN A 40 5.166 1.727 -3.362 1.00 51.41 C ATOM 501 O GLN A 40 5.182 2.333 -2.289 1.00 74.15 O ATOM 502 CB GLN A 40 2.879 2.690 -3.681 1.00 4.42 C ATOM 503 CG GLN A 40 1.719 2.993 -4.616 1.00 20.52 C ATOM 504 CD GLN A 40 2.084 3.995 -5.693 1.00 40.11 C ATOM 505 OE1 GLN A 40 2.961 4.838 -5.502 1.00 23.12 O ATOM 506 NE2 GLN A 40 1.411 3.909 -6.835 1.00 10.22 N ATOM 0 H GLN A 40 3.490 0.538 -5.841 1.00 31.01 H new ATOM 0 HA GLN A 40 4.379 2.475 -5.203 1.00 61.13 H new ATOM 0 HB2 GLN A 40 2.508 2.121 -2.829 1.00 4.42 H new ATOM 0 HB3 GLN A 40 3.274 3.628 -3.290 1.00 4.42 H new ATOM 0 HG2 GLN A 40 1.384 2.068 -5.085 1.00 20.52 H new ATOM 0 HG3 GLN A 40 0.881 3.378 -4.036 1.00 20.52 H new ATOM 0 HE21 GLN A 40 0.692 3.195 -6.951 1.00 10.22 H new ATOM 0 HE22 GLN A 40 1.613 4.557 -7.596 1.00 10.22 H new ATOM 515 N CYS A 41 6.126 0.887 -3.732 1.00 31.51 N ATOM 516 CA CYS A 41 7.281 0.623 -2.883 1.00 70.10 C ATOM 517 C CYS A 41 8.327 1.724 -3.029 1.00 1.20 C ATOM 518 O CYS A 41 9.434 1.482 -3.511 1.00 42.15 O ATOM 519 CB CYS A 41 7.898 -0.732 -3.233 1.00 22.24 C ATOM 520 SG CYS A 41 6.924 -2.162 -2.665 1.00 21.15 S ATOM 0 H CYS A 41 6.127 0.377 -4.615 1.00 31.51 H new ATOM 0 HA CYS A 41 6.942 0.604 -1.847 1.00 70.10 H new ATOM 0 HB2 CYS A 41 8.019 -0.795 -4.314 1.00 22.24 H new ATOM 0 HB3 CYS A 41 8.895 -0.789 -2.796 1.00 22.24 H new ATOM 525 N ARG A 42 7.969 2.932 -2.609 1.00 71.15 N ATOM 526 CA ARG A 42 8.875 4.072 -2.694 1.00 11.11 C ATOM 527 C ARG A 42 8.372 5.232 -1.839 1.00 72.40 C ATOM 528 O ARG A 42 8.679 6.392 -2.108 1.00 62.41 O ATOM 529 CB ARG A 42 9.027 4.523 -4.147 1.00 13.21 C ATOM 530 CG ARG A 42 10.236 5.412 -4.387 1.00 2.32 C ATOM 531 CD ARG A 42 10.844 5.168 -5.758 1.00 64.42 C ATOM 532 NE ARG A 42 11.975 6.055 -6.020 1.00 32.42 N ATOM 533 CZ ARG A 42 12.537 6.195 -7.216 1.00 22.21 C ATOM 534 NH1 ARG A 42 12.075 5.512 -8.254 1.00 72.10 N ATOM 535 NH2 ARG A 42 13.563 7.021 -7.376 1.00 42.45 N ATOM 0 H ARG A 42 7.057 3.148 -2.206 1.00 71.15 H new ATOM 0 HA ARG A 42 9.848 3.759 -2.315 1.00 11.11 H new ATOM 0 HB2 ARG A 42 9.102 3.643 -4.786 1.00 13.21 H new ATOM 0 HB3 ARG A 42 8.127 5.059 -4.448 1.00 13.21 H new ATOM 0 HG2 ARG A 42 9.943 6.458 -4.299 1.00 2.32 H new ATOM 0 HG3 ARG A 42 10.985 5.225 -3.617 1.00 2.32 H new ATOM 0 HD2 ARG A 42 11.172 4.131 -5.830 1.00 64.42 H new ATOM 0 HD3 ARG A 42 10.083 5.315 -6.524 1.00 64.42 H new ATOM 0 HE ARG A 42 12.354 6.596 -5.243 1.00 32.42 H new ATOM 0 HH11 ARG A 42 11.286 4.877 -8.136 1.00 72.10 H new ATOM 0 HH12 ARG A 42 12.509 5.622 -9.171 1.00 72.10 H new ATOM 0 HH21 ARG A 42 13.921 7.549 -6.580 1.00 42.45 H new ATOM 0 HH22 ARG A 42 13.994 7.128 -8.295 1.00 42.45 H new ATOM 549 N GLY A 43 7.597 4.909 -0.809 1.00 53.42 N ATOM 550 CA GLY A 43 7.063 5.934 0.068 1.00 60.41 C ATOM 551 C GLY A 43 8.133 6.572 0.932 1.00 23.12 C ATOM 552 O GLY A 43 9.308 6.212 0.846 1.00 53.51 O ATOM 0 H GLY A 43 7.329 3.955 -0.566 1.00 53.42 H new ATOM 0 HA2 GLY A 43 6.577 6.704 -0.531 1.00 60.41 H new ATOM 0 HA3 GLY A 43 6.296 5.497 0.708 1.00 60.41 H new ATOM 556 N CYS A 44 7.728 7.524 1.766 1.00 0.11 N ATOM 557 CA CYS A 44 8.661 8.216 2.648 1.00 54.31 C ATOM 558 C CYS A 44 8.681 7.571 4.030 1.00 45.42 C ATOM 559 O CYS A 44 8.827 8.255 5.044 1.00 73.35 O ATOM 560 CB CYS A 44 8.280 9.694 2.769 1.00 35.24 C ATOM 561 SG CYS A 44 7.914 10.498 1.176 1.00 34.31 S ATOM 0 H CYS A 44 6.760 7.834 1.850 1.00 0.11 H new ATOM 0 HA CYS A 44 9.658 8.139 2.215 1.00 54.31 H new ATOM 0 HB2 CYS A 44 7.408 9.782 3.417 1.00 35.24 H new ATOM 0 HB3 CYS A 44 9.095 10.230 3.256 1.00 35.24 H new