USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 358 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 41 GLN : amide:sc= 0.985 K(o=2.3,f=-0.39) USER MOD Set 1.2: A 42 TYR OH : rot 102:sc= 1.32 USER MOD Set 2.1: A 24 MET CE :methyl 171:sc= -0.0461 (180deg=-0.128) USER MOD Set 2.2: A 27 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0493) USER MOD Set 3.1: A 15 GLN : amide:sc= 0.449 K(o=0.86,f=-3) USER MOD Set 3.2: A 19 GLN : amide:sc= 0.406 K(o=0.86,f=-1.9) USER MOD Set 4.1: A 9 LYS NZ :NH3+ -133:sc= 0.301 (180deg=-0.293) USER MOD Set 4.2: A 10 GLN : amide:sc= -0.142 K(o=0.16,f=-2.5!) USER MOD Set 5.1: A 8 GLN : amide:sc= 0.894 K(o=1.9,f=0.98) USER MOD Set 5.2: A 12 CYS SG : rot 76:sc= 0.965 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.11 K(o=1.1,f=-0.098) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0375 USER MOD Single : A 29 GLN : amide:sc= 1.01 K(o=1,f=-0.21) USER MOD Single : A 33 GLN : amide:sc= -4.41! K(o=-4.4!,f=-0.024) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0157) USER MOD Single : A 47 SER OG : rot 108:sc= 1.11 USER MOD Single : A 51 SER OG : rot 80:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.256 10.517 1.285 1.00 0.00 N ATOM 74 CA ASP A 5 8.116 9.664 0.999 1.00 0.00 C ATOM 75 C ASP A 5 7.961 8.603 2.109 1.00 0.00 C ATOM 76 O ASP A 5 8.759 7.667 2.162 1.00 0.00 O ATOM 77 CB ASP A 5 8.337 9.024 -0.382 1.00 0.00 C ATOM 78 CG ASP A 5 7.117 8.261 -0.890 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.374 7.667 -0.073 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.896 8.291 -2.119 1.00 0.00 O ATOM 0 HA ASP A 5 7.191 10.240 0.979 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.596 9.803 -1.099 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.187 8.344 -0.329 1.00 0.00 H new ATOM 85 N PRO A 6 6.964 8.731 3.008 1.00 0.00 N ATOM 86 CA PRO A 6 6.767 7.866 4.179 1.00 0.00 C ATOM 87 C PRO A 6 6.410 6.430 3.795 1.00 0.00 C ATOM 88 O PRO A 6 6.730 5.471 4.500 1.00 0.00 O ATOM 89 CB PRO A 6 5.580 8.466 4.946 1.00 0.00 C ATOM 90 CG PRO A 6 5.445 9.877 4.385 1.00 0.00 C ATOM 91 CD PRO A 6 5.872 9.679 2.947 1.00 0.00 C ATOM 0 HA PRO A 6 7.689 7.823 4.759 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.670 7.886 4.788 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.767 8.481 6.020 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.424 10.251 4.461 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.085 10.588 4.908 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.051 9.297 2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.190 10.619 2.497 1.00 0.00 H new ATOM 99 N CYS A 7 5.705 6.307 2.670 1.00 0.00 N ATOM 100 CA CYS A 7 5.049 5.102 2.241 1.00 0.00 C ATOM 101 C CYS A 7 5.910 4.271 1.307 1.00 0.00 C ATOM 102 O CYS A 7 5.655 3.081 1.133 1.00 0.00 O ATOM 103 CB CYS A 7 3.730 5.517 1.596 1.00 0.00 C ATOM 104 SG CYS A 7 2.511 6.172 2.777 1.00 0.00 S ATOM 0 H CYS A 7 5.579 7.081 2.018 1.00 0.00 H new ATOM 0 HA CYS A 7 4.865 4.451 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.929 6.273 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.300 4.656 1.084 1.00 0.00 H new ATOM 106 N GLN A 8 6.964 4.866 0.748 1.00 0.00 N ATOM 107 CA GLN A 8 7.904 4.188 -0.115 1.00 0.00 C ATOM 108 C GLN A 8 8.581 3.014 0.616 1.00 0.00 C ATOM 109 O GLN A 8 8.957 2.030 -0.025 1.00 0.00 O ATOM 110 CB GLN A 8 8.838 5.275 -0.659 1.00 0.00 C ATOM 111 CG GLN A 8 10.041 4.752 -1.428 1.00 0.00 C ATOM 112 CD GLN A 8 9.659 4.049 -2.730 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.563 4.676 -3.777 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.417 2.747 -2.688 1.00 0.00 N ATOM 0 H GLN A 8 7.184 5.852 0.891 1.00 0.00 H new ATOM 0 HA GLN A 8 7.432 3.695 -0.965 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.265 5.934 -1.312 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.192 5.881 0.175 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.710 5.582 -1.653 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.595 4.058 -0.796 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.502 2.241 -1.807 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.146 2.251 -3.537 1.00 0.00 H new ATOM 123 N LYS A 9 8.662 3.076 1.950 1.00 0.00 N ATOM 124 CA LYS A 9 9.047 1.966 2.807 1.00 0.00 C ATOM 125 C LYS A 9 8.057 0.809 2.646 1.00 0.00 C ATOM 126 O LYS A 9 8.444 -0.300 2.294 1.00 0.00 O ATOM 127 CB LYS A 9 9.094 2.466 4.257 1.00 0.00 C ATOM 128 CG LYS A 9 9.564 1.381 5.235 1.00 0.00 C ATOM 129 CD LYS A 9 9.582 1.917 6.674 1.00 0.00 C ATOM 130 CE LYS A 9 9.728 0.798 7.711 1.00 0.00 C ATOM 131 NZ LYS A 9 8.555 -0.098 7.714 1.00 0.00 N ATOM 0 H LYS A 9 8.454 3.928 2.471 1.00 0.00 H new ATOM 0 HA LYS A 9 10.032 1.593 2.527 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.763 3.324 4.321 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.103 2.812 4.551 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.903 0.517 5.172 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.561 1.040 4.956 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.405 2.622 6.786 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.661 2.468 6.865 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.627 0.220 7.499 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.856 1.234 8.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.243 -0.258 8.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.783 0.339 7.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.812 -1.007 7.280 1.00 0.00 H new ATOM 145 N GLN A 10 6.773 1.069 2.892 1.00 0.00 N ATOM 146 CA GLN A 10 5.721 0.058 2.856 1.00 0.00 C ATOM 147 C GLN A 10 5.611 -0.550 1.450 1.00 0.00 C ATOM 148 O GLN A 10 5.506 -1.766 1.337 1.00 0.00 O ATOM 149 CB GLN A 10 4.389 0.635 3.368 1.00 0.00 C ATOM 150 CG GLN A 10 4.332 0.806 4.898 1.00 0.00 C ATOM 151 CD GLN A 10 5.378 1.775 5.447 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.344 1.366 6.078 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.228 3.064 5.169 1.00 0.00 N ATOM 0 H GLN A 10 6.432 2.001 3.125 1.00 0.00 H new ATOM 0 HA GLN A 10 5.983 -0.756 3.532 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.218 1.603 2.897 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.576 -0.020 3.054 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.340 1.159 5.179 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.469 -0.167 5.369 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.414 3.381 4.642 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.926 3.738 5.483 1.00 0.00 H new ATOM 162 N ALA A 11 5.725 0.259 0.387 1.00 0.00 N ATOM 163 CA ALA A 11 5.853 -0.182 -1.002 1.00 0.00 C ATOM 164 C ALA A 11 6.944 -1.238 -1.175 1.00 0.00 C ATOM 165 O ALA A 11 6.723 -2.257 -1.830 1.00 0.00 O ATOM 166 CB ALA A 11 6.147 1.020 -1.903 1.00 0.00 C ATOM 0 H ALA A 11 5.730 1.275 0.478 1.00 0.00 H new ATOM 0 HA ALA A 11 4.906 -0.640 -1.288 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.241 0.686 -2.936 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.332 1.739 -1.827 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.078 1.492 -1.588 1.00 0.00 H new ATOM 172 N CYS A 12 8.114 -0.999 -0.572 1.00 0.00 N ATOM 173 CA CYS A 12 9.197 -1.973 -0.583 1.00 0.00 C ATOM 174 C CYS A 12 8.750 -3.284 0.067 1.00 0.00 C ATOM 175 O CYS A 12 8.983 -4.356 -0.491 1.00 0.00 O ATOM 176 CB CYS A 12 10.456 -1.450 0.114 1.00 0.00 C ATOM 177 SG CYS A 12 11.152 -0.032 -0.773 1.00 0.00 S ATOM 0 H CYS A 12 8.329 -0.137 -0.071 1.00 0.00 H new ATOM 0 HA CYS A 12 9.448 -2.154 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.215 -1.160 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.199 -2.245 0.174 1.00 0.00 H new ATOM 0 HG CYS A 12 10.428 1.023 -0.542 1.00 0.00 H new ATOM 182 N GLU A 13 8.079 -3.206 1.222 1.00 0.00 N ATOM 183 CA GLU A 13 7.607 -4.392 1.921 1.00 0.00 C ATOM 184 C GLU A 13 6.633 -5.197 1.064 1.00 0.00 C ATOM 185 O GLU A 13 6.603 -6.415 1.199 1.00 0.00 O ATOM 186 CB GLU A 13 6.913 -4.062 3.253 1.00 0.00 C ATOM 187 CG GLU A 13 7.736 -3.228 4.235 1.00 0.00 C ATOM 188 CD GLU A 13 9.025 -3.931 4.660 1.00 0.00 C ATOM 189 OE1 GLU A 13 8.964 -4.677 5.660 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.046 -3.719 3.968 1.00 0.00 O ATOM 0 H GLU A 13 7.853 -2.327 1.688 1.00 0.00 H new ATOM 0 HA GLU A 13 8.502 -4.980 2.126 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.987 -3.529 3.038 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.637 -4.997 3.740 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.982 -2.270 3.777 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.134 -3.013 5.118 1.00 0.00 H new ATOM 197 N ILE A 14 5.856 -4.562 0.178 1.00 0.00 N ATOM 198 CA ILE A 14 4.943 -5.258 -0.715 1.00 0.00 C ATOM 199 C ILE A 14 5.714 -6.127 -1.680 1.00 0.00 C ATOM 200 O ILE A 14 5.381 -7.298 -1.841 1.00 0.00 O ATOM 201 CB ILE A 14 4.050 -4.279 -1.487 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.439 -3.288 -0.486 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.041 -5.077 -2.334 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.020 -2.896 -0.785 1.00 0.00 C ATOM 0 H ILE A 14 5.848 -3.548 0.066 1.00 0.00 H new ATOM 0 HA ILE A 14 4.298 -5.887 -0.102 1.00 0.00 H new ATOM 0 HB ILE A 14 4.607 -3.675 -2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.479 -3.727 0.511 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.054 -2.388 -0.463 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.403 -4.387 -2.886 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.579 -5.714 -3.036 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.426 -5.696 -1.680 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.669 -2.194 -0.028 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.972 -2.425 -1.767 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.388 -3.784 -0.777 1.00 0.00 H new ATOM 216 N GLN A 15 6.725 -5.544 -2.319 1.00 0.00 N ATOM 217 CA GLN A 15 7.593 -6.289 -3.210 1.00 0.00 C ATOM 218 C GLN A 15 8.167 -7.484 -2.463 1.00 0.00 C ATOM 219 O GLN A 15 7.944 -8.622 -2.864 1.00 0.00 O ATOM 220 CB GLN A 15 8.686 -5.397 -3.823 1.00 0.00 C ATOM 221 CG GLN A 15 8.216 -4.723 -5.122 1.00 0.00 C ATOM 222 CD GLN A 15 7.914 -5.715 -6.254 1.00 0.00 C ATOM 223 OE1 GLN A 15 8.184 -6.911 -6.166 1.00 0.00 O ATOM 224 NE2 GLN A 15 7.328 -5.241 -7.344 1.00 0.00 N ATOM 0 H GLN A 15 6.959 -4.555 -2.232 1.00 0.00 H new ATOM 0 HA GLN A 15 7.009 -6.657 -4.054 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.977 -4.633 -3.102 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.573 -5.997 -4.026 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.320 -4.138 -4.914 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.983 -4.024 -5.457 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.106 -4.248 -7.413 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.099 -5.869 -8.114 1.00 0.00 H new ATOM 233 N LYS A 16 8.833 -7.264 -1.331 1.00 0.00 N ATOM 234 CA LYS A 16 9.463 -8.384 -0.635 1.00 0.00 C ATOM 235 C LYS A 16 8.430 -9.372 -0.094 1.00 0.00 C ATOM 236 O LYS A 16 8.700 -10.568 -0.101 1.00 0.00 O ATOM 237 CB LYS A 16 10.358 -7.886 0.512 1.00 0.00 C ATOM 238 CG LYS A 16 11.771 -7.434 0.110 1.00 0.00 C ATOM 239 CD LYS A 16 11.810 -6.322 -0.947 1.00 0.00 C ATOM 240 CE LYS A 16 13.057 -5.460 -0.773 1.00 0.00 C ATOM 241 NZ LYS A 16 13.148 -4.432 -1.825 1.00 0.00 N ATOM 0 H LYS A 16 8.949 -6.353 -0.888 1.00 0.00 H new ATOM 0 HA LYS A 16 10.080 -8.905 -1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.856 -7.052 1.003 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.448 -8.683 1.250 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.295 -7.089 1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.320 -8.296 -0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.801 -6.761 -1.945 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.918 -5.702 -0.863 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.037 -4.981 0.206 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.945 -6.091 -0.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.006 -3.862 -1.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.191 -4.892 -2.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.311 -3.816 -1.781 1.00 0.00 H new ATOM 255 N CYS A 17 7.243 -8.913 0.326 1.00 0.00 N ATOM 256 CA CYS A 17 6.107 -9.773 0.634 1.00 0.00 C ATOM 257 C CYS A 17 5.830 -10.658 -0.571 1.00 0.00 C ATOM 258 O CYS A 17 5.705 -11.868 -0.413 1.00 0.00 O ATOM 259 CB CYS A 17 4.859 -8.952 1.006 1.00 0.00 C ATOM 260 SG CYS A 17 3.293 -9.879 1.119 1.00 0.00 S ATOM 0 H CYS A 17 7.049 -7.921 0.461 1.00 0.00 H new ATOM 0 HA CYS A 17 6.350 -10.388 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.041 -8.467 1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.736 -8.160 0.267 1.00 0.00 H new ATOM 262 N LEU A 18 5.748 -10.071 -1.767 1.00 0.00 N ATOM 263 CA LEU A 18 5.510 -10.787 -3.003 1.00 0.00 C ATOM 264 C LEU A 18 6.602 -11.831 -3.224 1.00 0.00 C ATOM 265 O LEU A 18 6.276 -12.981 -3.511 1.00 0.00 O ATOM 266 CB LEU A 18 5.390 -9.802 -4.189 1.00 0.00 C ATOM 267 CG LEU A 18 3.987 -9.843 -4.814 1.00 0.00 C ATOM 268 CD1 LEU A 18 3.099 -8.754 -4.203 1.00 0.00 C ATOM 269 CD2 LEU A 18 4.038 -9.596 -6.329 1.00 0.00 C ATOM 0 H LEU A 18 5.848 -9.064 -1.896 1.00 0.00 H new ATOM 0 HA LEU A 18 4.560 -11.317 -2.934 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.608 -8.790 -3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.134 -10.050 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 18 3.582 -10.835 -4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.108 -8.796 -4.656 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.014 -8.915 -3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.542 -7.776 -4.390 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.028 -9.632 -6.738 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.473 -8.616 -6.523 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.649 -10.365 -6.803 1.00 0.00 H new ATOM 281 N GLN A 19 7.878 -11.465 -3.067 1.00 0.00 N ATOM 282 CA GLN A 19 8.999 -12.396 -3.134 1.00 0.00 C ATOM 283 C GLN A 19 8.832 -13.537 -2.129 1.00 0.00 C ATOM 284 O GLN A 19 8.933 -14.701 -2.512 1.00 0.00 O ATOM 285 CB GLN A 19 10.343 -11.652 -3.014 1.00 0.00 C ATOM 286 CG GLN A 19 10.803 -10.910 -4.291 1.00 0.00 C ATOM 287 CD GLN A 19 10.198 -9.519 -4.543 1.00 0.00 C ATOM 288 OE1 GLN A 19 10.742 -8.531 -4.059 1.00 0.00 O ATOM 289 NE2 GLN A 19 9.121 -9.387 -5.320 1.00 0.00 N ATOM 0 H GLN A 19 8.160 -10.501 -2.888 1.00 0.00 H new ATOM 0 HA GLN A 19 9.006 -12.868 -4.116 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.269 -10.930 -2.201 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.113 -12.370 -2.733 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.887 -10.806 -4.251 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.574 -11.540 -5.151 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.675 -10.213 -5.718 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.744 -8.460 -5.516 1.00 0.00 H new ATOM 298 N ALA A 20 8.485 -13.224 -0.878 1.00 0.00 N ATOM 299 CA ALA A 20 8.211 -14.204 0.162 1.00 0.00 C ATOM 300 C ALA A 20 6.953 -15.052 -0.107 1.00 0.00 C ATOM 301 O ALA A 20 6.767 -16.066 0.560 1.00 0.00 O ATOM 302 CB ALA A 20 8.098 -13.485 1.512 1.00 0.00 C ATOM 0 H ALA A 20 8.386 -12.260 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 20 9.044 -14.907 0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.893 -14.214 2.296 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.034 -12.971 1.730 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.287 -12.758 1.470 1.00 0.00 H new ATOM 308 N ASN A 21 6.099 -14.667 -1.067 1.00 0.00 N ATOM 309 CA ASN A 21 4.812 -15.299 -1.335 1.00 0.00 C ATOM 310 C ASN A 21 4.717 -15.820 -2.773 1.00 0.00 C ATOM 311 O ASN A 21 3.641 -16.253 -3.172 1.00 0.00 O ATOM 312 CB ASN A 21 3.676 -14.333 -0.974 1.00 0.00 C ATOM 313 CG ASN A 21 3.474 -14.291 0.537 1.00 0.00 C ATOM 314 OD1 ASN A 21 2.804 -15.144 1.105 1.00 0.00 O ATOM 315 ND2 ASN A 21 4.062 -13.323 1.217 1.00 0.00 N ATOM 0 H ASN A 21 6.296 -13.885 -1.692 1.00 0.00 H new ATOM 0 HA ASN A 21 4.715 -16.181 -0.702 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.908 -13.334 -1.344 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.754 -14.648 -1.462 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.961 -13.278 2.231 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.617 -12.620 0.728 1.00 0.00 H new ATOM 322 N SER A 22 5.809 -15.807 -3.556 1.00 0.00 N ATOM 323 CA SER A 22 5.826 -16.295 -4.939 1.00 0.00 C ATOM 324 C SER A 22 4.822 -15.526 -5.795 1.00 0.00 C ATOM 325 O SER A 22 4.117 -16.077 -6.638 1.00 0.00 O ATOM 326 CB SER A 22 5.605 -17.803 -5.007 1.00 0.00 C ATOM 327 OG SER A 22 6.498 -18.468 -4.137 1.00 0.00 O ATOM 0 H SER A 22 6.712 -15.453 -3.240 1.00 0.00 H new ATOM 0 HA SER A 22 6.818 -16.110 -5.351 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.577 -18.040 -4.734 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.753 -18.154 -6.028 1.00 0.00 H new ATOM 0 HG SER A 22 6.345 -19.435 -4.188 1.00 0.00 H new ATOM 333 N TYR A 23 4.777 -14.222 -5.539 1.00 0.00 N ATOM 334 CA TYR A 23 4.114 -13.191 -6.301 1.00 0.00 C ATOM 335 C TYR A 23 2.593 -13.208 -6.204 1.00 0.00 C ATOM 336 O TYR A 23 1.896 -12.506 -6.935 1.00 0.00 O ATOM 337 CB TYR A 23 4.732 -13.147 -7.701 1.00 0.00 C ATOM 338 CG TYR A 23 6.256 -13.143 -7.668 1.00 0.00 C ATOM 339 CD1 TYR A 23 6.926 -12.416 -6.669 1.00 0.00 C ATOM 340 CD2 TYR A 23 7.007 -13.964 -8.529 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.308 -12.434 -6.554 1.00 0.00 C ATOM 342 CE2 TYR A 23 8.408 -14.033 -8.394 1.00 0.00 C ATOM 343 CZ TYR A 23 9.071 -13.249 -7.418 1.00 0.00 C ATOM 344 OH TYR A 23 10.424 -13.306 -7.266 1.00 0.00 O ATOM 0 H TYR A 23 5.247 -13.836 -4.720 1.00 0.00 H new ATOM 0 HA TYR A 23 4.303 -12.217 -5.850 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.387 -14.008 -8.274 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.381 -12.256 -8.221 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.349 -11.827 -5.972 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.509 -14.542 -9.294 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.798 -11.827 -5.807 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.979 -14.686 -9.037 1.00 0.00 H new ATOM 0 HH TYR A 23 10.803 -13.912 -7.937 1.00 0.00 H new ATOM 354 N MET A 24 2.094 -13.948 -5.216 1.00 0.00 N ATOM 355 CA MET A 24 0.716 -13.951 -4.799 1.00 0.00 C ATOM 356 C MET A 24 0.362 -12.615 -4.142 1.00 0.00 C ATOM 357 O MET A 24 0.363 -12.477 -2.919 1.00 0.00 O ATOM 358 CB MET A 24 0.436 -15.153 -3.888 1.00 0.00 C ATOM 359 CG MET A 24 0.702 -16.469 -4.623 1.00 0.00 C ATOM 360 SD MET A 24 -0.028 -17.928 -3.829 1.00 0.00 S ATOM 361 CE MET A 24 1.222 -18.245 -2.555 1.00 0.00 C ATOM 0 H MET A 24 2.673 -14.585 -4.669 1.00 0.00 H new ATOM 0 HA MET A 24 0.071 -14.060 -5.671 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.064 -15.095 -2.999 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.600 -15.124 -3.549 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.313 -16.390 -5.638 1.00 0.00 H new ATOM 0 HG3 MET A 24 1.779 -16.615 -4.705 1.00 0.00 H new ATOM 0 HE1 MET A 24 0.858 -19.011 -1.870 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.143 -18.588 -3.026 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.418 -17.327 -2.001 1.00 0.00 H new ATOM 371 N GLU A 25 -0.008 -11.633 -4.967 1.00 0.00 N ATOM 372 CA GLU A 25 -0.597 -10.373 -4.539 1.00 0.00 C ATOM 373 C GLU A 25 -1.857 -10.602 -3.683 1.00 0.00 C ATOM 374 O GLU A 25 -2.238 -9.725 -2.912 1.00 0.00 O ATOM 375 CB GLU A 25 -0.886 -9.546 -5.805 1.00 0.00 C ATOM 376 CG GLU A 25 -1.045 -8.064 -5.476 1.00 0.00 C ATOM 377 CD GLU A 25 -1.243 -7.203 -6.725 1.00 0.00 C ATOM 378 OE1 GLU A 25 -0.254 -7.059 -7.478 1.00 0.00 O ATOM 379 OE2 GLU A 25 -2.373 -6.692 -6.903 1.00 0.00 O ATOM 0 H GLU A 25 0.099 -11.700 -5.979 1.00 0.00 H new ATOM 0 HA GLU A 25 0.092 -9.826 -3.896 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.074 -9.677 -6.520 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.794 -9.914 -6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.898 -7.933 -4.810 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.163 -7.718 -4.937 1.00 0.00 H new ATOM 386 N SER A 26 -2.464 -11.794 -3.767 1.00 0.00 N ATOM 387 CA SER A 26 -3.519 -12.310 -2.906 1.00 0.00 C ATOM 388 C SER A 26 -3.082 -12.380 -1.435 1.00 0.00 C ATOM 389 O SER A 26 -3.860 -12.049 -0.544 1.00 0.00 O ATOM 390 CB SER A 26 -3.890 -13.718 -3.392 1.00 0.00 C ATOM 391 OG SER A 26 -3.938 -13.770 -4.808 1.00 0.00 O ATOM 0 H SER A 26 -2.207 -12.464 -4.492 1.00 0.00 H new ATOM 0 HA SER A 26 -4.372 -11.634 -2.961 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.160 -14.438 -3.023 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.858 -14.005 -2.981 1.00 0.00 H new ATOM 0 HG SER A 26 -4.175 -14.677 -5.094 1.00 0.00 H new ATOM 397 N LYS A 27 -1.839 -12.800 -1.169 1.00 0.00 N ATOM 398 CA LYS A 27 -1.246 -12.825 0.160 1.00 0.00 C ATOM 399 C LYS A 27 -0.922 -11.394 0.580 1.00 0.00 C ATOM 400 O LYS A 27 -1.272 -10.948 1.673 1.00 0.00 O ATOM 401 CB LYS A 27 0.039 -13.679 0.157 1.00 0.00 C ATOM 402 CG LYS A 27 -0.162 -15.153 -0.244 1.00 0.00 C ATOM 403 CD LYS A 27 -0.457 -16.054 0.960 1.00 0.00 C ATOM 404 CE LYS A 27 -0.608 -17.527 0.559 1.00 0.00 C ATOM 405 NZ LYS A 27 -1.744 -17.755 -0.353 1.00 0.00 N ATOM 0 H LYS A 27 -1.208 -13.139 -1.895 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.949 -13.268 0.866 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.757 -13.226 -0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.482 -13.646 1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.984 -15.223 -0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.732 -15.513 -0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.348 -15.958 1.689 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.371 -15.717 1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.311 -17.865 0.080 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.741 -18.132 1.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.863 -18.776 -0.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.612 -17.367 0.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.560 -17.283 -1.261 1.00 0.00 H new ATOM 419 N CYS A 28 -0.290 -10.647 -0.330 1.00 0.00 N ATOM 420 CA CYS A 28 0.155 -9.283 -0.128 1.00 0.00 C ATOM 421 C CYS A 28 -1.010 -8.279 -0.127 1.00 0.00 C ATOM 422 O CYS A 28 -0.776 -7.083 0.004 1.00 0.00 O ATOM 423 CB CYS A 28 1.280 -9.050 -1.135 1.00 0.00 C ATOM 424 SG CYS A 28 2.651 -10.208 -0.811 1.00 0.00 S ATOM 0 H CYS A 28 -0.070 -10.999 -1.262 1.00 0.00 H new ATOM 0 HA CYS A 28 0.565 -9.113 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.907 -9.189 -2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.636 -8.022 -1.065 1.00 0.00 H new ATOM 426 N GLN A 29 -2.271 -8.733 -0.164 1.00 0.00 N ATOM 427 CA GLN A 29 -3.426 -7.876 0.101 1.00 0.00 C ATOM 428 C GLN A 29 -3.273 -7.168 1.448 1.00 0.00 C ATOM 429 O GLN A 29 -3.622 -5.995 1.560 1.00 0.00 O ATOM 430 CB GLN A 29 -4.738 -8.676 0.116 1.00 0.00 C ATOM 431 CG GLN A 29 -5.190 -9.170 -1.260 1.00 0.00 C ATOM 432 CD GLN A 29 -5.328 -8.039 -2.266 1.00 0.00 C ATOM 433 OE1 GLN A 29 -6.281 -7.258 -2.217 1.00 0.00 O ATOM 434 NE2 GLN A 29 -4.368 -7.921 -3.170 1.00 0.00 N ATOM 0 H GLN A 29 -2.514 -9.700 -0.378 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.467 -7.144 -0.706 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.619 -9.535 0.776 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.525 -8.053 0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.472 -9.900 -1.635 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.146 -9.684 -1.162 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.594 -8.585 -3.182 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.402 -7.166 -3.855 1.00 0.00 H new ATOM 443 N ALA A 30 -2.713 -7.860 2.448 1.00 0.00 N ATOM 444 CA ALA A 30 -2.483 -7.321 3.778 1.00 0.00 C ATOM 445 C ALA A 30 -1.562 -6.110 3.743 1.00 0.00 C ATOM 446 O ALA A 30 -1.857 -5.068 4.321 1.00 0.00 O ATOM 447 CB ALA A 30 -1.844 -8.409 4.645 1.00 0.00 C ATOM 0 H ALA A 30 -2.404 -8.827 2.345 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.441 -7.004 4.190 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.666 -8.018 5.647 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.514 -9.267 4.704 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.897 -8.718 4.202 1.00 0.00 H new ATOM 453 N VAL A 31 -0.417 -6.266 3.087 1.00 0.00 N ATOM 454 CA VAL A 31 0.597 -5.241 3.017 1.00 0.00 C ATOM 455 C VAL A 31 0.173 -4.143 2.034 1.00 0.00 C ATOM 456 O VAL A 31 0.548 -2.988 2.225 1.00 0.00 O ATOM 457 CB VAL A 31 1.936 -5.927 2.724 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.055 -6.374 1.283 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.144 -5.116 3.145 1.00 0.00 C ATOM 0 H VAL A 31 -0.172 -7.120 2.586 1.00 0.00 H new ATOM 0 HA VAL A 31 0.724 -4.710 3.960 1.00 0.00 H new ATOM 0 HB VAL A 31 1.933 -6.819 3.351 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.022 -6.853 1.129 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.258 -7.082 1.055 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.971 -5.509 0.625 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.054 -5.667 2.905 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.146 -4.164 2.614 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.103 -4.933 4.219 1.00 0.00 H new ATOM 469 N ILE A 32 -0.669 -4.454 1.034 1.00 0.00 N ATOM 470 CA ILE A 32 -1.319 -3.445 0.227 1.00 0.00 C ATOM 471 C ILE A 32 -2.194 -2.632 1.170 1.00 0.00 C ATOM 472 O ILE A 32 -2.060 -1.413 1.190 1.00 0.00 O ATOM 473 CB ILE A 32 -2.068 -4.068 -0.976 1.00 0.00 C ATOM 474 CG1 ILE A 32 -1.043 -4.637 -1.985 1.00 0.00 C ATOM 475 CG2 ILE A 32 -2.982 -3.060 -1.707 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.627 -5.683 -2.935 1.00 0.00 C ATOM 0 H ILE A 32 -0.908 -5.411 0.775 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.599 -2.777 -0.246 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.705 -4.857 -0.576 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.631 -3.816 -2.572 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.214 -5.082 -1.435 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.479 -3.557 -2.540 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.731 -2.678 -1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.382 -2.232 -2.084 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.848 -6.035 -3.612 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.013 -6.523 -2.358 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.437 -5.238 -3.513 1.00 0.00 H new ATOM 488 N GLN A 33 -3.023 -3.275 2.001 1.00 0.00 N ATOM 489 CA GLN A 33 -3.826 -2.603 3.004 1.00 0.00 C ATOM 490 C GLN A 33 -2.968 -1.740 3.928 1.00 0.00 C ATOM 491 O GLN A 33 -3.391 -0.646 4.304 1.00 0.00 O ATOM 492 CB GLN A 33 -4.711 -3.622 3.736 1.00 0.00 C ATOM 493 CG GLN A 33 -6.027 -2.976 4.177 1.00 0.00 C ATOM 494 CD GLN A 33 -7.199 -3.953 4.147 1.00 0.00 C ATOM 495 OE1 GLN A 33 -7.764 -4.307 5.176 1.00 0.00 O ATOM 496 NE2 GLN A 33 -7.585 -4.396 2.959 1.00 0.00 N ATOM 0 H GLN A 33 -3.149 -4.287 1.988 1.00 0.00 H new ATOM 0 HA GLN A 33 -4.500 -1.899 2.516 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.917 -4.469 3.081 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.182 -4.012 4.606 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.913 -2.581 5.187 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -6.248 -2.129 3.527 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -7.099 -4.087 2.117 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -8.368 -5.046 2.887 1.00 0.00 H new ATOM 505 N GLU A 34 -1.730 -2.159 4.210 1.00 0.00 N ATOM 506 CA GLU A 34 -0.818 -1.341 4.968 1.00 0.00 C ATOM 507 C GLU A 34 -0.377 -0.096 4.182 1.00 0.00 C ATOM 508 O GLU A 34 -0.338 0.993 4.759 1.00 0.00 O ATOM 509 CB GLU A 34 0.352 -2.210 5.423 1.00 0.00 C ATOM 510 CG GLU A 34 1.182 -1.422 6.414 1.00 0.00 C ATOM 511 CD GLU A 34 2.296 -2.297 6.987 1.00 0.00 C ATOM 512 OE1 GLU A 34 2.026 -2.986 7.996 1.00 0.00 O ATOM 513 OE2 GLU A 34 3.387 -2.306 6.378 1.00 0.00 O ATOM 0 H GLU A 34 -1.350 -3.060 3.919 1.00 0.00 H new ATOM 0 HA GLU A 34 -1.321 -0.950 5.853 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.015 -3.128 5.882 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.961 -2.503 4.568 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.612 -0.548 5.925 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.547 -1.056 7.220 1.00 0.00 H new ATOM 520 N LEU A 35 -0.082 -0.216 2.881 1.00 0.00 N ATOM 521 CA LEU A 35 0.215 0.943 2.054 1.00 0.00 C ATOM 522 C LEU A 35 -0.992 1.865 1.954 1.00 0.00 C ATOM 523 O LEU A 35 -0.778 3.071 1.967 1.00 0.00 O ATOM 524 CB LEU A 35 0.742 0.603 0.650 1.00 0.00 C ATOM 525 CG LEU A 35 2.181 0.984 0.317 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.442 0.816 -1.182 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.469 2.448 0.630 1.00 0.00 C ATOM 0 H LEU A 35 -0.045 -1.107 2.386 1.00 0.00 H new ATOM 0 HA LEU A 35 1.030 1.456 2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.639 -0.472 0.505 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.091 1.087 -0.078 1.00 0.00 H new ATOM 0 HG LEU A 35 2.814 0.333 0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.473 1.092 -1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.274 -0.223 -1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.765 1.460 -1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.504 2.677 0.378 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.804 3.083 0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.305 2.632 1.692 1.00 0.00 H new ATOM 539 N ARG A 36 -2.235 1.360 1.883 1.00 0.00 N ATOM 540 CA ARG A 36 -3.377 2.272 1.789 1.00 0.00 C ATOM 541 C ARG A 36 -3.552 3.024 3.104 1.00 0.00 C ATOM 542 O ARG A 36 -3.769 4.237 3.082 1.00 0.00 O ATOM 543 CB ARG A 36 -4.706 1.682 1.265 1.00 0.00 C ATOM 544 CG ARG A 36 -5.004 0.224 1.543 1.00 0.00 C ATOM 545 CD ARG A 36 -6.092 -0.348 0.630 1.00 0.00 C ATOM 546 NE ARG A 36 -5.967 -1.810 0.471 1.00 0.00 N ATOM 547 CZ ARG A 36 -6.951 -2.716 0.403 1.00 0.00 C ATOM 548 NH1 ARG A 36 -8.225 -2.344 0.505 1.00 0.00 N ATOM 549 NH2 ARG A 36 -6.651 -4.007 0.237 1.00 0.00 N ATOM 0 H ARG A 36 -2.466 0.367 1.889 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.112 2.966 0.991 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.520 2.273 1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.731 1.826 0.185 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.091 -0.358 1.420 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.314 0.114 2.582 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.073 -0.111 1.042 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.033 0.130 -0.348 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.017 -2.174 0.405 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.460 -1.360 0.636 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.966 -3.043 0.452 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.676 -4.299 0.163 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.397 -4.701 0.185 1.00 0.00 H new ATOM 563 N LYS A 37 -3.388 2.338 4.245 1.00 0.00 N ATOM 564 CA LYS A 37 -3.437 2.995 5.545 1.00 0.00 C ATOM 565 C LYS A 37 -2.312 4.013 5.690 1.00 0.00 C ATOM 566 O LYS A 37 -2.551 5.111 6.187 1.00 0.00 O ATOM 567 CB LYS A 37 -3.367 1.963 6.672 1.00 0.00 C ATOM 568 CG LYS A 37 -4.675 1.169 6.785 1.00 0.00 C ATOM 569 CD LYS A 37 -4.501 -0.015 7.733 1.00 0.00 C ATOM 570 CE LYS A 37 -4.294 0.451 9.179 1.00 0.00 C ATOM 571 NZ LYS A 37 -4.360 -0.677 10.123 1.00 0.00 N ATOM 0 H LYS A 37 -3.221 1.333 4.287 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.386 3.526 5.615 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.539 1.279 6.490 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.162 2.467 7.617 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.472 1.819 7.147 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.977 0.813 5.800 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.379 -0.658 7.679 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.647 -0.614 7.416 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.327 0.946 9.268 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.054 1.188 9.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.216 -0.328 11.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.292 -1.133 10.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.618 -1.368 9.890 1.00 0.00 H new ATOM 585 N CYS A 38 -1.105 3.666 5.230 1.00 0.00 N ATOM 586 CA CYS A 38 0.005 4.603 5.158 1.00 0.00 C ATOM 587 C CYS A 38 -0.393 5.799 4.306 1.00 0.00 C ATOM 588 O CYS A 38 -0.241 6.933 4.729 1.00 0.00 O ATOM 589 CB CYS A 38 1.260 3.935 4.580 1.00 0.00 C ATOM 590 SG CYS A 38 2.688 5.056 4.497 1.00 0.00 S ATOM 0 H CYS A 38 -0.877 2.728 4.899 1.00 0.00 H new ATOM 0 HA CYS A 38 0.241 4.937 6.168 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.519 3.071 5.191 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.039 3.563 3.580 1.00 0.00 H new ATOM 592 N CYS A 39 -0.896 5.552 3.104 1.00 0.00 N ATOM 593 CA CYS A 39 -1.173 6.565 2.110 1.00 0.00 C ATOM 594 C CYS A 39 -2.156 7.601 2.618 1.00 0.00 C ATOM 595 O CYS A 39 -1.904 8.803 2.544 1.00 0.00 O ATOM 596 CB CYS A 39 -1.695 5.843 0.884 1.00 0.00 C ATOM 597 SG CYS A 39 -2.085 6.828 -0.571 1.00 0.00 S ATOM 0 H CYS A 39 -1.128 4.610 2.790 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.268 7.122 1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.954 5.097 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.596 5.302 1.173 1.00 0.00 H new ATOM 599 N ALA A 40 -3.248 7.111 3.195 1.00 0.00 N ATOM 600 CA ALA A 40 -4.332 7.931 3.692 1.00 0.00 C ATOM 601 C ALA A 40 -3.936 8.757 4.923 1.00 0.00 C ATOM 602 O ALA A 40 -4.755 9.523 5.427 1.00 0.00 O ATOM 603 CB ALA A 40 -5.541 7.035 3.988 1.00 0.00 C ATOM 0 H ALA A 40 -3.401 6.112 3.330 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.591 8.656 2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.363 7.645 4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.852 6.530 3.074 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.269 6.292 4.738 1.00 0.00 H new ATOM 609 N GLN A 41 -2.696 8.628 5.412 1.00 0.00 N ATOM 610 CA GLN A 41 -2.168 9.413 6.500 1.00 0.00 C ATOM 611 C GLN A 41 -1.698 10.789 6.005 1.00 0.00 C ATOM 612 O GLN A 41 -1.380 11.654 6.819 1.00 0.00 O ATOM 613 CB GLN A 41 -0.989 8.618 7.057 1.00 0.00 C ATOM 614 CG GLN A 41 -0.624 8.879 8.503 1.00 0.00 C ATOM 615 CD GLN A 41 0.487 7.930 8.958 1.00 0.00 C ATOM 616 OE1 GLN A 41 1.674 8.239 8.870 1.00 0.00 O ATOM 617 NE2 GLN A 41 0.131 6.741 9.428 1.00 0.00 N ATOM 0 H GLN A 41 -2.027 7.953 5.042 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.928 9.594 7.260 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.210 7.556 6.947 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -0.114 8.827 6.441 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.298 9.912 8.620 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -1.503 8.748 9.135 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.856 6.495 9.497 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.845 6.074 9.720 1.00 0.00 H new ATOM 626 N TYR A 42 -1.623 10.980 4.678 1.00 0.00 N ATOM 627 CA TYR A 42 -0.990 12.106 4.031 1.00 0.00 C ATOM 628 C TYR A 42 -1.871 12.652 2.906 1.00 0.00 C ATOM 629 O TYR A 42 -2.691 11.911 2.358 1.00 0.00 O ATOM 630 CB TYR A 42 0.363 11.657 3.463 1.00 0.00 C ATOM 631 CG TYR A 42 1.298 11.061 4.495 1.00 0.00 C ATOM 632 CD1 TYR A 42 2.115 11.887 5.288 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.282 9.676 4.721 1.00 0.00 C ATOM 634 CE1 TYR A 42 2.905 11.327 6.306 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.117 9.098 5.687 1.00 0.00 C ATOM 636 CZ TYR A 42 2.891 9.929 6.528 1.00 0.00 C ATOM 637 OH TYR A 42 3.547 9.395 7.593 1.00 0.00 O ATOM 0 H TYR A 42 -2.023 10.318 4.013 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.843 12.901 4.762 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.189 10.922 2.677 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.851 12.513 2.996 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.135 12.953 5.114 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.619 9.048 4.144 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.524 11.964 6.920 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.169 8.024 5.788 1.00 0.00 H new ATOM 0 HH TYR A 42 2.902 9.175 8.297 1.00 0.00 H new ATOM 647 N PRO A 43 -1.686 13.922 2.502 1.00 0.00 N ATOM 648 CA PRO A 43 -2.263 14.425 1.265 1.00 0.00 C ATOM 649 C PRO A 43 -1.520 13.671 0.155 1.00 0.00 C ATOM 650 O PRO A 43 -0.352 13.953 -0.084 1.00 0.00 O ATOM 651 CB PRO A 43 -2.012 15.937 1.281 1.00 0.00 C ATOM 652 CG PRO A 43 -0.778 16.106 2.171 1.00 0.00 C ATOM 653 CD PRO A 43 -0.865 14.935 3.154 1.00 0.00 C ATOM 0 HA PRO A 43 -3.333 14.272 1.125 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.834 16.321 0.277 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.869 16.478 1.682 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.142 16.070 1.588 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.789 17.064 2.690 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.126 14.545 3.384 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.311 15.250 4.098 1.00 0.00 H new ATOM 661 N LYS A 44 -2.169 12.695 -0.492 1.00 0.00 N ATOM 662 CA LYS A 44 -1.543 11.668 -1.339 1.00 0.00 C ATOM 663 C LYS A 44 -0.380 12.094 -2.241 1.00 0.00 C ATOM 664 O LYS A 44 0.604 11.358 -2.312 1.00 0.00 O ATOM 665 CB LYS A 44 -2.623 10.886 -2.104 1.00 0.00 C ATOM 666 CG LYS A 44 -3.389 11.730 -3.135 1.00 0.00 C ATOM 667 CD LYS A 44 -4.547 10.919 -3.727 1.00 0.00 C ATOM 668 CE LYS A 44 -5.348 11.716 -4.760 1.00 0.00 C ATOM 669 NZ LYS A 44 -4.566 11.986 -5.982 1.00 0.00 N ATOM 0 H LYS A 44 -3.183 12.594 -0.439 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.030 11.018 -0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.155 10.044 -2.614 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.333 10.471 -1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.773 12.634 -2.663 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.714 12.047 -3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.154 10.016 -4.194 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.211 10.599 -2.924 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.251 11.164 -5.022 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.669 12.660 -4.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.172 12.453 -6.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.764 12.606 -5.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.210 11.090 -6.371 1.00 0.00 H new ATOM 683 N GLY A 45 -0.426 13.284 -2.854 1.00 0.00 N ATOM 684 CA GLY A 45 0.666 13.826 -3.663 1.00 0.00 C ATOM 685 C GLY A 45 1.996 13.964 -2.907 1.00 0.00 C ATOM 686 O GLY A 45 3.042 14.098 -3.537 1.00 0.00 O ATOM 0 H GLY A 45 -1.235 13.903 -2.799 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.817 13.181 -4.529 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.372 14.805 -4.042 1.00 0.00 H new ATOM 690 N ARG A 46 1.983 13.890 -1.570 1.00 0.00 N ATOM 691 CA ARG A 46 3.146 13.795 -0.702 1.00 0.00 C ATOM 692 C ARG A 46 4.025 12.589 -1.019 1.00 0.00 C ATOM 693 O ARG A 46 5.229 12.636 -0.754 1.00 0.00 O ATOM 694 CB ARG A 46 2.619 13.741 0.739 1.00 0.00 C ATOM 695 CG ARG A 46 3.691 13.963 1.801 1.00 0.00 C ATOM 696 CD ARG A 46 4.254 12.701 2.449 1.00 0.00 C ATOM 697 NE ARG A 46 5.553 12.938 3.108 1.00 0.00 N ATOM 698 CZ ARG A 46 5.923 13.875 3.989 1.00 0.00 C ATOM 699 NH1 ARG A 46 5.078 14.800 4.435 1.00 0.00 N ATOM 700 NH2 ARG A 46 7.193 13.887 4.380 1.00 0.00 N ATOM 0 H ARG A 46 1.109 13.896 -1.044 1.00 0.00 H new ATOM 0 HA ARG A 46 3.791 14.660 -0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.842 14.496 0.859 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.151 12.771 0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.515 14.515 1.349 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.274 14.596 2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.541 12.324 3.182 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.371 11.927 1.690 1.00 0.00 H new ATOM 0 HE ARG A 46 6.289 12.280 2.850 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.113 14.810 4.105 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.395 15.499 5.107 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.847 13.198 4.010 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.514 14.586 5.050 1.00 0.00 H new ATOM 714 N SER A 47 3.444 11.517 -1.569 1.00 0.00 N ATOM 715 CA SER A 47 4.106 10.257 -1.794 1.00 0.00 C ATOM 716 C SER A 47 3.796 9.723 -3.183 1.00 0.00 C ATOM 717 O SER A 47 2.661 9.743 -3.666 1.00 0.00 O ATOM 718 CB SER A 47 3.738 9.296 -0.666 1.00 0.00 C ATOM 719 OG SER A 47 3.954 7.940 -1.000 1.00 0.00 O ATOM 0 H SER A 47 2.471 11.517 -1.874 1.00 0.00 H new ATOM 0 HA SER A 47 5.188 10.384 -1.771 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.323 9.544 0.220 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.689 9.437 -0.404 1.00 0.00 H new ATOM 0 HG SER A 47 4.734 7.603 -0.511 1.00 0.00 H new ATOM 725 N VAL A 48 4.849 9.214 -3.811 1.00 0.00 N ATOM 726 CA VAL A 48 4.827 8.675 -5.154 1.00 0.00 C ATOM 727 C VAL A 48 4.055 7.359 -5.143 1.00 0.00 C ATOM 728 O VAL A 48 3.072 7.216 -5.867 1.00 0.00 O ATOM 729 CB VAL A 48 6.254 8.503 -5.717 1.00 0.00 C ATOM 730 CG1 VAL A 48 6.153 8.122 -7.200 1.00 0.00 C ATOM 731 CG2 VAL A 48 7.097 9.781 -5.572 1.00 0.00 C ATOM 0 H VAL A 48 5.772 9.166 -3.379 1.00 0.00 H new ATOM 0 HA VAL A 48 4.322 9.376 -5.819 1.00 0.00 H new ATOM 0 HB VAL A 48 6.752 7.720 -5.145 1.00 0.00 H new ATOM 0 HG11 VAL A 48 7.154 7.997 -7.613 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.600 7.188 -7.299 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.633 8.911 -7.744 1.00 0.00 H new ATOM 0 HG21 VAL A 48 8.092 9.609 -5.983 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.617 10.597 -6.113 1.00 0.00 H new ATOM 0 HG23 VAL A 48 7.180 10.044 -4.518 1.00 0.00 H new ATOM 741 N VAL A 49 4.476 6.410 -4.302 1.00 0.00 N ATOM 742 CA VAL A 49 3.844 5.103 -4.218 1.00 0.00 C ATOM 743 C VAL A 49 2.365 5.259 -3.862 1.00 0.00 C ATOM 744 O VAL A 49 1.527 4.628 -4.497 1.00 0.00 O ATOM 745 CB VAL A 49 4.609 4.193 -3.239 1.00 0.00 C ATOM 746 CG1 VAL A 49 6.110 4.149 -3.555 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.480 4.644 -1.784 1.00 0.00 C ATOM 0 H VAL A 49 5.263 6.532 -3.664 1.00 0.00 H new ATOM 0 HA VAL A 49 3.887 4.612 -5.190 1.00 0.00 H new ATOM 0 HB VAL A 49 4.154 3.211 -3.365 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.613 3.496 -2.841 1.00 0.00 H new ATOM 0 HG12 VAL A 49 6.258 3.766 -4.565 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.526 5.154 -3.484 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.040 3.964 -1.141 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.878 5.653 -1.679 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.430 4.636 -1.492 1.00 0.00 H new ATOM 757 N CYS A 50 2.042 6.146 -2.909 1.00 0.00 N ATOM 758 CA CYS A 50 0.694 6.439 -2.440 1.00 0.00 C ATOM 759 C CYS A 50 -0.136 7.064 -3.574 1.00 0.00 C ATOM 760 O CYS A 50 -1.323 6.765 -3.716 1.00 0.00 O ATOM 761 CB CYS A 50 0.832 7.428 -1.280 1.00 0.00 C ATOM 762 SG CYS A 50 -0.649 8.253 -0.660 1.00 0.00 S ATOM 0 H CYS A 50 2.751 6.700 -2.427 1.00 0.00 H new ATOM 0 HA CYS A 50 0.186 5.530 -2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.287 6.896 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.536 8.201 -1.587 1.00 0.00 H new ATOM 764 N SER A 51 0.497 7.883 -4.423 1.00 0.00 N ATOM 765 CA SER A 51 -0.131 8.415 -5.621 1.00 0.00 C ATOM 766 C SER A 51 -0.434 7.294 -6.625 1.00 0.00 C ATOM 767 O SER A 51 -1.381 7.427 -7.398 1.00 0.00 O ATOM 768 CB SER A 51 0.732 9.516 -6.243 1.00 0.00 C ATOM 769 OG SER A 51 0.917 10.581 -5.330 1.00 0.00 O ATOM 0 H SER A 51 1.460 8.191 -4.291 1.00 0.00 H new ATOM 0 HA SER A 51 -1.083 8.865 -5.339 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.700 9.107 -6.533 1.00 0.00 H new ATOM 0 HB3 SER A 51 0.258 9.887 -7.152 1.00 0.00 H new ATOM 0 HG SER A 51 1.614 10.341 -4.685 1.00 0.00 H new ATOM 775 N GLY A 52 0.306 6.173 -6.587 1.00 0.00 N ATOM 776 CA GLY A 52 -0.073 4.962 -7.322 1.00 0.00 C ATOM 777 C GLY A 52 -1.264 4.290 -6.670 1.00 0.00 C ATOM 778 O GLY A 52 -2.185 3.766 -7.296 1.00 0.00 O ATOM 0 H GLY A 52 1.171 6.084 -6.053 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.313 5.217 -8.354 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.769 4.271 -7.352 1.00 0.00 H new ATOM 782 N PHE A 53 -1.198 4.302 -5.356 1.00 0.00 N ATOM 783 CA PHE A 53 -1.998 3.532 -4.470 1.00 0.00 C ATOM 784 C PHE A 53 -3.441 3.918 -4.403 1.00 0.00 C ATOM 785 O PHE A 53 -4.295 3.049 -4.344 1.00 0.00 O ATOM 786 CB PHE A 53 -1.363 3.697 -3.112 1.00 0.00 C ATOM 787 CG PHE A 53 -1.319 2.372 -2.511 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.389 1.471 -3.038 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.288 2.006 -1.588 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.377 0.169 -2.557 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.277 0.698 -1.126 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.314 -0.197 -1.583 1.00 0.00 C ATOM 0 H PHE A 53 -0.534 4.896 -4.859 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.020 2.505 -4.833 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.361 4.116 -3.201 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.942 4.384 -2.494 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.306 1.782 -3.804 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.025 2.715 -1.241 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.341 -0.548 -2.927 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.017 0.373 -0.410 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.289 -1.197 -1.177 1.00 0.00 H new ATOM 802 N GLU A 54 -3.721 5.208 -4.409 1.00 0.00 N ATOM 803 CA GLU A 54 -5.091 5.683 -4.466 1.00 0.00 C ATOM 804 C GLU A 54 -5.753 5.333 -5.807 1.00 0.00 C ATOM 805 O GLU A 54 -6.980 5.305 -5.870 1.00 0.00 O ATOM 806 CB GLU A 54 -5.138 7.161 -4.060 1.00 0.00 C ATOM 807 CG GLU A 54 -4.997 7.266 -2.526 1.00 0.00 C ATOM 808 CD GLU A 54 -6.343 7.088 -1.823 1.00 0.00 C ATOM 809 OE1 GLU A 54 -6.688 5.921 -1.536 1.00 0.00 O ATOM 810 OE2 GLU A 54 -7.007 8.123 -1.596 1.00 0.00 O ATOM 0 H GLU A 54 -3.018 5.946 -4.375 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.709 5.159 -3.737 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.335 7.712 -4.550 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.077 7.611 -4.383 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.298 6.508 -2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.575 8.236 -2.265 1.00 0.00 H new