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= 1.05 K(o=2.2,f=-2.4) USER MOD Set 1.2: A 42 TYR OH : rot 140:sc= 1.19 USER MOD Set 2.1: A 9 LYS NZ :NH3+ -134:sc= 0.34 (180deg=-0.293) USER MOD Set 2.2: A 10 GLN : amide:sc= -0.33 K(o=0.0092,f=-2.2) USER MOD Set 3.1: A 8 GLN : amide:sc= 0.902 K(o=0.9,f=0.25) USER MOD Set 3.2: A 12 CYS SG : rot 180:sc=0.000205 USER MOD Single : A 15 GLN : amide:sc= -0.134 K(o=-0.13,f=-0.96) USER MOD Single : A 16 LYS NZ :NH3+ 166:sc= 0.699 (180deg=0.57) USER MOD Single : A 19 GLN : amide:sc= -1.34 X(o=-1.3,f=-0.9) USER MOD Single : A 21 ASN : amide:sc= 1.11 K(o=1.1,f=-0.15) 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 24 MET CE :methyl 172:sc= -0.0195 (180deg=-0.0392) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0581 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 1.67 K(o=1.7,f=-0.2) USER MOD Single : A 33 GLN : amide:sc= 0.44 K(o=0.44,f=-0.12) USER MOD Single : A 37 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0576) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 113:sc= 1.43 USER MOD Single : A 51 SER OG : rot 102:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.293 10.494 0.571 1.00 0.00 N ATOM 74 CA ASP A 5 8.131 9.670 0.301 1.00 0.00 C ATOM 75 C ASP A 5 7.936 8.703 1.485 1.00 0.00 C ATOM 76 O ASP A 5 8.581 7.658 1.493 1.00 0.00 O ATOM 77 CB ASP A 5 8.287 8.963 -1.056 1.00 0.00 C ATOM 78 CG ASP A 5 7.014 8.235 -1.484 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.295 7.692 -0.610 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.714 8.257 -2.697 1.00 0.00 O ATOM 0 HA ASP A 5 7.227 10.274 0.217 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.555 9.697 -1.816 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.108 8.249 -0.998 1.00 0.00 H new ATOM 85 N PRO A 6 7.081 9.013 2.483 1.00 0.00 N ATOM 86 CA PRO A 6 6.928 8.254 3.735 1.00 0.00 C ATOM 87 C PRO A 6 6.620 6.774 3.520 1.00 0.00 C ATOM 88 O PRO A 6 6.946 5.903 4.336 1.00 0.00 O ATOM 89 CB PRO A 6 5.746 8.896 4.467 1.00 0.00 C ATOM 90 CG PRO A 6 5.662 10.297 3.879 1.00 0.00 C ATOM 91 CD PRO A 6 6.073 10.055 2.435 1.00 0.00 C ATOM 0 HA PRO A 6 7.866 8.291 4.289 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.824 8.338 4.302 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.912 8.925 5.544 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.657 10.712 3.954 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.332 10.993 4.384 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.219 9.746 1.831 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.471 10.964 1.984 1.00 0.00 H new ATOM 99 N CYS A 7 5.932 6.525 2.410 1.00 0.00 N ATOM 100 CA CYS A 7 5.319 5.280 2.067 1.00 0.00 C ATOM 101 C CYS A 7 6.162 4.435 1.132 1.00 0.00 C ATOM 102 O CYS A 7 5.874 3.249 0.972 1.00 0.00 O ATOM 103 CB CYS A 7 3.952 5.612 1.476 1.00 0.00 C ATOM 104 SG CYS A 7 2.763 6.242 2.698 1.00 0.00 S ATOM 0 H CYS A 7 5.789 7.239 1.695 1.00 0.00 H new ATOM 0 HA CYS A 7 5.215 4.661 2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.077 6.354 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.540 4.717 1.009 1.00 0.00 H new ATOM 106 N GLN A 8 7.219 5.004 0.548 1.00 0.00 N ATOM 107 CA GLN A 8 8.068 4.289 -0.374 1.00 0.00 C ATOM 108 C GLN A 8 8.752 3.101 0.325 1.00 0.00 C ATOM 109 O GLN A 8 9.004 2.084 -0.322 1.00 0.00 O ATOM 110 CB GLN A 8 8.997 5.323 -1.018 1.00 0.00 C ATOM 111 CG GLN A 8 10.118 4.724 -1.853 1.00 0.00 C ATOM 112 CD GLN A 8 9.620 3.986 -3.097 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.440 4.585 -4.150 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.374 2.686 -3.000 1.00 0.00 N ATOM 0 H GLN A 8 7.500 5.971 0.708 1.00 0.00 H new ATOM 0 HA GLN A 8 7.513 3.811 -1.181 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.403 5.984 -1.649 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.434 5.940 -0.233 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.798 5.519 -2.159 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.692 4.034 -1.235 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.529 2.202 -2.116 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.030 2.170 -3.810 1.00 0.00 H new ATOM 123 N LYS A 9 8.957 3.177 1.646 1.00 0.00 N ATOM 124 CA LYS A 9 9.389 2.051 2.460 1.00 0.00 C ATOM 125 C LYS A 9 8.395 0.898 2.348 1.00 0.00 C ATOM 126 O LYS A 9 8.760 -0.217 1.987 1.00 0.00 O ATOM 127 CB LYS A 9 9.529 2.527 3.912 1.00 0.00 C ATOM 128 CG LYS A 9 10.001 1.421 4.866 1.00 0.00 C ATOM 129 CD LYS A 9 10.132 1.971 6.295 1.00 0.00 C ATOM 130 CE LYS A 9 10.287 0.858 7.337 1.00 0.00 C ATOM 131 NZ LYS A 9 9.076 0.017 7.418 1.00 0.00 N ATOM 0 H LYS A 9 8.824 4.036 2.179 1.00 0.00 H new ATOM 0 HA LYS A 9 10.352 1.682 2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.235 3.357 3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.568 2.910 4.257 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.293 0.592 4.851 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.961 1.027 4.531 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.993 2.637 6.348 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.252 2.569 6.534 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.146 0.237 7.082 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.491 1.298 8.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.823 -0.132 8.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.291 0.491 6.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.261 -0.902 6.967 1.00 0.00 H new ATOM 145 N GLN A 10 7.131 1.174 2.658 1.00 0.00 N ATOM 146 CA GLN A 10 6.075 0.173 2.672 1.00 0.00 C ATOM 147 C GLN A 10 5.888 -0.399 1.263 1.00 0.00 C ATOM 148 O GLN A 10 5.846 -1.614 1.116 1.00 0.00 O ATOM 149 CB GLN A 10 4.780 0.758 3.263 1.00 0.00 C ATOM 150 CG GLN A 10 4.810 0.930 4.793 1.00 0.00 C ATOM 151 CD GLN A 10 5.858 1.924 5.289 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.831 1.548 5.930 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.693 3.203 4.975 1.00 0.00 N ATOM 0 H GLN A 10 6.811 2.109 2.909 1.00 0.00 H new ATOM 0 HA GLN A 10 6.358 -0.655 3.322 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.588 1.727 2.803 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.946 0.109 2.997 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.826 1.257 5.130 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.998 -0.040 5.253 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.875 3.495 4.440 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.384 3.893 5.268 1.00 0.00 H new ATOM 162 N ALA A 11 5.861 0.441 0.221 1.00 0.00 N ATOM 163 CA ALA A 11 5.836 0.036 -1.184 1.00 0.00 C ATOM 164 C ALA A 11 6.954 -0.932 -1.550 1.00 0.00 C ATOM 165 O ALA A 11 6.719 -1.871 -2.309 1.00 0.00 O ATOM 166 CB ALA A 11 5.923 1.274 -2.071 1.00 0.00 C ATOM 0 H ALA A 11 5.856 1.454 0.340 1.00 0.00 H new ATOM 0 HA ALA A 11 4.896 -0.491 -1.346 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.904 0.973 -3.118 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.076 1.928 -1.866 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.851 1.806 -1.863 1.00 0.00 H new ATOM 172 N CYS A 12 8.157 -0.730 -1.003 1.00 0.00 N ATOM 173 CA CYS A 12 9.214 -1.712 -1.180 1.00 0.00 C ATOM 174 C CYS A 12 8.786 -3.065 -0.602 1.00 0.00 C ATOM 175 O CYS A 12 8.969 -4.093 -1.251 1.00 0.00 O ATOM 176 CB CYS A 12 10.535 -1.236 -0.570 1.00 0.00 C ATOM 177 SG CYS A 12 11.247 0.080 -1.593 1.00 0.00 S ATOM 0 H CYS A 12 8.413 0.086 -0.448 1.00 0.00 H new ATOM 0 HA CYS A 12 9.385 -1.835 -2.249 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.367 -0.871 0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.233 -2.070 -0.497 1.00 0.00 H new ATOM 0 HG CYS A 12 12.367 0.480 -1.068 1.00 0.00 H new ATOM 182 N GLU A 13 8.183 -3.074 0.591 1.00 0.00 N ATOM 183 CA GLU A 13 7.745 -4.292 1.250 1.00 0.00 C ATOM 184 C GLU A 13 6.605 -4.996 0.517 1.00 0.00 C ATOM 185 O GLU A 13 6.541 -6.215 0.616 1.00 0.00 O ATOM 186 CB GLU A 13 7.344 -4.054 2.718 1.00 0.00 C ATOM 187 CG GLU A 13 8.426 -3.415 3.595 1.00 0.00 C ATOM 188 CD GLU A 13 9.773 -4.130 3.477 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.897 -5.217 4.084 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.647 -3.597 2.757 1.00 0.00 O ATOM 0 H GLU A 13 7.987 -2.227 1.124 1.00 0.00 H new ATOM 0 HA GLU A 13 8.615 -4.948 1.226 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.460 -3.417 2.738 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.058 -5.009 3.159 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.547 -2.369 3.313 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.101 -3.429 4.635 1.00 0.00 H new ATOM 197 N ILE A 14 5.742 -4.306 -0.246 1.00 0.00 N ATOM 198 CA ILE A 14 4.787 -4.964 -1.127 1.00 0.00 C ATOM 199 C ILE A 14 5.527 -5.889 -2.082 1.00 0.00 C ATOM 200 O ILE A 14 5.151 -7.058 -2.205 1.00 0.00 O ATOM 201 CB ILE A 14 3.939 -3.907 -1.864 1.00 0.00 C ATOM 202 CG1 ILE A 14 2.790 -3.378 -1.005 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.305 -4.430 -3.170 1.00 0.00 C ATOM 204 CD1 ILE A 14 3.150 -2.575 0.230 1.00 0.00 C ATOM 0 H ILE A 14 5.693 -3.287 -0.264 1.00 0.00 H new ATOM 0 HA ILE A 14 4.099 -5.578 -0.546 1.00 0.00 H new ATOM 0 HB ILE A 14 4.654 -3.116 -2.089 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.156 -2.756 -1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.187 -4.229 -0.689 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.723 -3.635 -3.636 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.091 -4.752 -3.853 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.652 -5.273 -2.945 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.238 -2.265 0.741 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.751 -3.189 0.901 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.720 -1.693 -0.063 1.00 0.00 H new ATOM 216 N GLN A 15 6.586 -5.378 -2.724 1.00 0.00 N ATOM 217 CA GLN A 15 7.360 -6.166 -3.654 1.00 0.00 C ATOM 218 C GLN A 15 7.928 -7.365 -2.910 1.00 0.00 C ATOM 219 O GLN A 15 7.648 -8.496 -3.296 1.00 0.00 O ATOM 220 CB GLN A 15 8.447 -5.327 -4.348 1.00 0.00 C ATOM 221 CG GLN A 15 7.895 -4.131 -5.142 1.00 0.00 C ATOM 222 CD GLN A 15 6.948 -4.568 -6.260 1.00 0.00 C ATOM 223 OE1 GLN A 15 5.742 -4.657 -6.070 1.00 0.00 O ATOM 224 NE2 GLN A 15 7.472 -4.868 -7.441 1.00 0.00 N ATOM 0 H GLN A 15 6.916 -4.420 -2.607 1.00 0.00 H new ATOM 0 HA GLN A 15 6.718 -6.523 -4.459 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.146 -4.961 -3.596 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.013 -5.969 -5.023 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.369 -3.459 -4.464 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.724 -3.567 -5.570 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.478 -4.790 -7.587 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.868 -5.177 -8.203 1.00 0.00 H new ATOM 233 N LYS A 16 8.671 -7.146 -1.821 1.00 0.00 N ATOM 234 CA LYS A 16 9.380 -8.249 -1.179 1.00 0.00 C ATOM 235 C LYS A 16 8.425 -9.232 -0.516 1.00 0.00 C ATOM 236 O LYS A 16 8.726 -10.423 -0.501 1.00 0.00 O ATOM 237 CB LYS A 16 10.371 -7.753 -0.108 1.00 0.00 C ATOM 238 CG LYS A 16 11.211 -6.513 -0.433 1.00 0.00 C ATOM 239 CD LYS A 16 11.892 -6.522 -1.806 1.00 0.00 C ATOM 240 CE LYS A 16 12.563 -5.165 -2.029 1.00 0.00 C ATOM 241 NZ LYS A 16 11.623 -4.176 -2.589 1.00 0.00 N ATOM 0 H LYS A 16 8.794 -6.236 -1.376 1.00 0.00 H new ATOM 0 HA LYS A 16 9.925 -8.749 -1.980 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.806 -7.546 0.801 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.055 -8.571 0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.570 -5.634 -0.370 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.978 -6.403 0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.631 -7.322 -1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.160 -6.715 -2.590 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.959 -4.795 -1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.410 -5.285 -2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.032 -3.223 -2.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.448 -4.392 -3.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.726 -4.214 -2.065 1.00 0.00 H new ATOM 255 N CYS A 17 7.275 -8.770 -0.013 1.00 0.00 N ATOM 256 CA CYS A 17 6.213 -9.649 0.440 1.00 0.00 C ATOM 257 C CYS A 17 5.848 -10.586 -0.694 1.00 0.00 C ATOM 258 O CYS A 17 5.738 -11.788 -0.471 1.00 0.00 O ATOM 259 CB CYS A 17 4.983 -8.852 0.874 1.00 0.00 C ATOM 260 SG CYS A 17 3.518 -9.856 1.255 1.00 0.00 S ATOM 0 H CYS A 17 7.063 -7.777 0.088 1.00 0.00 H new ATOM 0 HA CYS A 17 6.562 -10.215 1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.241 -8.263 1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.727 -8.147 0.083 1.00 0.00 H new ATOM 262 N LEU A 18 5.668 -10.047 -1.902 1.00 0.00 N ATOM 263 CA LEU A 18 5.334 -10.845 -3.057 1.00 0.00 C ATOM 264 C LEU A 18 6.421 -11.887 -3.319 1.00 0.00 C ATOM 265 O LEU A 18 6.080 -13.049 -3.524 1.00 0.00 O ATOM 266 CB LEU A 18 5.042 -9.944 -4.276 1.00 0.00 C ATOM 267 CG LEU A 18 3.565 -10.039 -4.690 1.00 0.00 C ATOM 268 CD1 LEU A 18 2.757 -8.930 -4.007 1.00 0.00 C ATOM 269 CD2 LEU A 18 3.395 -9.861 -6.206 1.00 0.00 C ATOM 0 H LEU A 18 5.752 -9.049 -2.094 1.00 0.00 H new ATOM 0 HA LEU A 18 4.416 -11.399 -2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.290 -8.910 -4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.677 -10.239 -5.111 1.00 0.00 H new ATOM 0 HG LEU A 18 3.211 -11.026 -4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.711 -9.005 -4.306 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.834 -9.038 -2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.151 -7.958 -4.304 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.339 -9.934 -6.465 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.775 -8.883 -6.502 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.951 -10.640 -6.728 1.00 0.00 H new ATOM 281 N GLN A 19 7.707 -11.517 -3.273 1.00 0.00 N ATOM 282 CA GLN A 19 8.808 -12.476 -3.390 1.00 0.00 C ATOM 283 C GLN A 19 8.720 -13.548 -2.301 1.00 0.00 C ATOM 284 O GLN A 19 8.774 -14.735 -2.619 1.00 0.00 O ATOM 285 CB GLN A 19 10.184 -11.780 -3.442 1.00 0.00 C ATOM 286 CG GLN A 19 10.503 -11.074 -4.780 1.00 0.00 C ATOM 287 CD GLN A 19 9.848 -9.701 -4.921 1.00 0.00 C ATOM 288 OE1 GLN A 19 10.380 -8.712 -4.427 1.00 0.00 O ATOM 289 NE2 GLN A 19 8.678 -9.592 -5.548 1.00 0.00 N ATOM 0 H GLN A 19 8.010 -10.550 -3.154 1.00 0.00 H new ATOM 0 HA GLN A 19 8.704 -12.988 -4.347 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.234 -11.045 -2.639 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.958 -12.521 -3.245 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.583 -10.963 -4.873 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.176 -11.709 -5.603 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.240 -10.417 -5.957 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.220 -8.683 -5.619 1.00 0.00 H new ATOM 298 N ALA A 20 8.492 -13.151 -1.048 1.00 0.00 N ATOM 299 CA ALA A 20 8.308 -14.059 0.073 1.00 0.00 C ATOM 300 C ALA A 20 7.047 -14.933 -0.050 1.00 0.00 C ATOM 301 O ALA A 20 6.939 -15.921 0.672 1.00 0.00 O ATOM 302 CB ALA A 20 8.282 -13.247 1.375 1.00 0.00 C ATOM 0 H ALA A 20 8.430 -12.168 -0.784 1.00 0.00 H new ATOM 0 HA ALA A 20 9.149 -14.753 0.076 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.144 -13.920 2.221 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.224 -12.710 1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.459 -12.533 1.342 1.00 0.00 H new ATOM 308 N ASN A 21 6.106 -14.602 -0.949 1.00 0.00 N ATOM 309 CA ASN A 21 4.821 -15.279 -1.082 1.00 0.00 C ATOM 310 C ASN A 21 4.627 -15.875 -2.479 1.00 0.00 C ATOM 311 O ASN A 21 3.533 -16.346 -2.770 1.00 0.00 O ATOM 312 CB ASN A 21 3.686 -14.325 -0.682 1.00 0.00 C ATOM 313 CG ASN A 21 3.614 -14.180 0.832 1.00 0.00 C ATOM 314 OD1 ASN A 21 2.972 -14.969 1.510 1.00 0.00 O ATOM 315 ND2 ASN A 21 4.286 -13.188 1.392 1.00 0.00 N ATOM 0 H ASN A 21 6.227 -13.839 -1.615 1.00 0.00 H new ATOM 0 HA ASN A 21 4.802 -16.128 -0.398 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.847 -13.348 -1.139 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.736 -14.702 -1.062 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.274 -13.072 2.405 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.816 -12.539 0.811 1.00 0.00 H new ATOM 322 N SER A 22 5.654 -15.882 -3.348 1.00 0.00 N ATOM 323 CA SER A 22 5.566 -16.428 -4.706 1.00 0.00 C ATOM 324 C SER A 22 4.459 -15.735 -5.498 1.00 0.00 C ATOM 325 O SER A 22 3.699 -16.347 -6.245 1.00 0.00 O ATOM 326 CB SER A 22 5.392 -17.945 -4.689 1.00 0.00 C ATOM 327 OG SER A 22 6.386 -18.542 -3.880 1.00 0.00 O ATOM 0 H SER A 22 6.574 -15.505 -3.121 1.00 0.00 H new ATOM 0 HA SER A 22 6.509 -16.225 -5.213 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.403 -18.201 -4.310 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.455 -18.337 -5.704 1.00 0.00 H new ATOM 0 HG SER A 22 6.263 -19.514 -3.875 1.00 0.00 H new ATOM 333 N TYR A 23 4.393 -14.422 -5.300 1.00 0.00 N ATOM 334 CA TYR A 23 3.626 -13.448 -6.040 1.00 0.00 C ATOM 335 C TYR A 23 2.124 -13.499 -5.783 1.00 0.00 C ATOM 336 O TYR A 23 1.338 -12.841 -6.467 1.00 0.00 O ATOM 337 CB TYR A 23 4.098 -13.459 -7.497 1.00 0.00 C ATOM 338 CG TYR A 23 5.617 -13.420 -7.626 1.00 0.00 C ATOM 339 CD1 TYR A 23 6.371 -12.658 -6.718 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.295 -14.241 -8.546 1.00 0.00 C ATOM 341 CE1 TYR A 23 7.757 -12.650 -6.737 1.00 0.00 C ATOM 342 CE2 TYR A 23 7.704 -14.277 -8.554 1.00 0.00 C ATOM 343 CZ TYR A 23 8.447 -13.465 -7.660 1.00 0.00 C ATOM 344 OH TYR A 23 9.807 -13.493 -7.645 1.00 0.00 O ATOM 0 H TYR A 23 4.925 -13.982 -4.549 1.00 0.00 H new ATOM 0 HA TYR A 23 3.830 -12.446 -5.662 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.719 -14.354 -7.990 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.671 -12.602 -8.019 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.855 -12.060 -5.982 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.736 -14.844 -9.246 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.306 -12.024 -6.049 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.221 -14.927 -9.245 1.00 0.00 H new ATOM 0 HH TYR A 23 10.129 -14.103 -8.341 1.00 0.00 H new ATOM 354 N MET A 24 1.747 -14.204 -4.717 1.00 0.00 N ATOM 355 CA MET A 24 0.417 -14.220 -4.161 1.00 0.00 C ATOM 356 C MET A 24 0.110 -12.874 -3.505 1.00 0.00 C ATOM 357 O MET A 24 0.183 -12.718 -2.284 1.00 0.00 O ATOM 358 CB MET A 24 0.253 -15.403 -3.195 1.00 0.00 C ATOM 359 CG MET A 24 0.498 -16.735 -3.911 1.00 0.00 C ATOM 360 SD MET A 24 -0.088 -18.194 -3.007 1.00 0.00 S ATOM 361 CE MET A 24 1.215 -18.339 -1.755 1.00 0.00 C ATOM 0 H MET A 24 2.396 -14.801 -4.204 1.00 0.00 H new ATOM 0 HA MET A 24 -0.312 -14.364 -4.958 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.951 -15.299 -2.365 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.751 -15.394 -2.770 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.008 -16.705 -4.884 1.00 0.00 H new ATOM 0 HG3 MET A 24 1.567 -16.843 -4.095 1.00 0.00 H new ATOM 0 HE1 MET A 24 0.937 -19.101 -1.027 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.152 -18.622 -2.236 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.341 -17.382 -1.249 1.00 0.00 H new ATOM 371 N GLU A 25 -0.300 -11.898 -4.322 1.00 0.00 N ATOM 372 CA GLU A 25 -0.845 -10.625 -3.880 1.00 0.00 C ATOM 373 C GLU A 25 -2.009 -10.831 -2.895 1.00 0.00 C ATOM 374 O GLU A 25 -2.242 -9.975 -2.045 1.00 0.00 O ATOM 375 CB GLU A 25 -1.271 -9.825 -5.124 1.00 0.00 C ATOM 376 CG GLU A 25 -1.439 -8.330 -4.822 1.00 0.00 C ATOM 377 CD GLU A 25 -2.569 -7.656 -5.612 1.00 0.00 C ATOM 378 OE1 GLU A 25 -2.632 -7.879 -6.840 1.00 0.00 O ATOM 379 OE2 GLU A 25 -3.353 -6.911 -4.971 1.00 0.00 O ATOM 0 H GLU A 25 -0.257 -11.982 -5.338 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.087 -10.061 -3.336 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.526 -9.954 -5.909 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.210 -10.224 -5.507 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.630 -8.204 -3.756 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.502 -7.818 -5.040 1.00 0.00 H new ATOM 386 N SER A 26 -2.687 -11.985 -2.945 1.00 0.00 N ATOM 387 CA SER A 26 -3.670 -12.447 -1.972 1.00 0.00 C ATOM 388 C SER A 26 -3.135 -12.389 -0.535 1.00 0.00 C ATOM 389 O SER A 26 -3.834 -11.933 0.365 1.00 0.00 O ATOM 390 CB SER A 26 -4.063 -13.890 -2.325 1.00 0.00 C ATOM 391 OG SER A 26 -4.188 -14.062 -3.726 1.00 0.00 O ATOM 0 H SER A 26 -2.554 -12.651 -3.706 1.00 0.00 H new ATOM 0 HA SER A 26 -4.536 -11.787 -2.017 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.312 -14.579 -1.938 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.006 -14.141 -1.840 1.00 0.00 H new ATOM 0 HG SER A 26 -4.437 -14.990 -3.921 1.00 0.00 H new ATOM 397 N LYS A 27 -1.890 -12.832 -0.319 1.00 0.00 N ATOM 398 CA LYS A 27 -1.207 -12.788 0.967 1.00 0.00 C ATOM 399 C LYS A 27 -0.814 -11.344 1.271 1.00 0.00 C ATOM 400 O LYS A 27 -1.073 -10.822 2.357 1.00 0.00 O ATOM 401 CB LYS A 27 0.042 -13.688 0.933 1.00 0.00 C ATOM 402 CG LYS A 27 -0.244 -15.175 0.642 1.00 0.00 C ATOM 403 CD LYS A 27 -0.241 -16.033 1.912 1.00 0.00 C ATOM 404 CE LYS A 27 -0.614 -17.476 1.560 1.00 0.00 C ATOM 405 NZ LYS A 27 -0.512 -18.362 2.733 1.00 0.00 N ATOM 0 H LYS A 27 -1.320 -13.241 -1.059 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.872 -13.155 1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.726 -13.308 0.174 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.555 -13.611 1.892 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.212 -15.266 0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.505 -15.557 -0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.743 -16.005 2.379 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.949 -15.630 2.636 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.631 -17.505 1.168 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.042 -17.840 0.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.771 -19.331 2.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.464 -18.353 3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.157 -18.028 3.477 1.00 0.00 H new ATOM 419 N CYS A 28 -0.212 -10.676 0.281 1.00 0.00 N ATOM 420 CA CYS A 28 0.297 -9.323 0.390 1.00 0.00 C ATOM 421 C CYS A 28 -0.812 -8.272 0.512 1.00 0.00 C ATOM 422 O CYS A 28 -0.494 -7.103 0.704 1.00 0.00 O ATOM 423 CB CYS A 28 1.286 -9.135 -0.755 1.00 0.00 C ATOM 424 SG CYS A 28 2.662 -10.308 -0.559 1.00 0.00 S ATOM 0 H CYS A 28 -0.066 -11.083 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 28 0.832 -9.167 1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.788 -9.297 -1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.663 -8.112 -0.761 1.00 0.00 H new ATOM 426 N GLN A 29 -2.098 -8.655 0.522 1.00 0.00 N ATOM 427 CA GLN A 29 -3.175 -7.747 0.913 1.00 0.00 C ATOM 428 C GLN A 29 -2.912 -7.157 2.306 1.00 0.00 C ATOM 429 O GLN A 29 -3.299 -6.014 2.550 1.00 0.00 O ATOM 430 CB GLN A 29 -4.554 -8.428 0.920 1.00 0.00 C ATOM 431 CG GLN A 29 -5.070 -8.880 -0.448 1.00 0.00 C ATOM 432 CD GLN A 29 -4.993 -7.794 -1.516 1.00 0.00 C ATOM 433 OE1 GLN A 29 -5.814 -6.885 -1.570 1.00 0.00 O ATOM 434 NE2 GLN A 29 -4.015 -7.894 -2.395 1.00 0.00 N ATOM 0 H GLN A 29 -2.413 -9.590 0.262 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.188 -6.956 0.163 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.508 -9.296 1.577 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.279 -7.738 1.353 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.493 -9.744 -0.778 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.105 -9.207 -0.347 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.345 -8.660 -2.328 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.929 -7.205 -3.142 1.00 0.00 H new ATOM 443 N ALA A 30 -2.224 -7.904 3.187 1.00 0.00 N ATOM 444 CA ALA A 30 -1.767 -7.439 4.491 1.00 0.00 C ATOM 445 C ALA A 30 -0.844 -6.233 4.361 1.00 0.00 C ATOM 446 O ALA A 30 -1.059 -5.197 4.988 1.00 0.00 O ATOM 447 CB ALA A 30 -1.002 -8.564 5.198 1.00 0.00 C ATOM 0 H ALA A 30 -1.968 -8.873 2.998 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.646 -7.149 5.067 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.661 -8.215 6.173 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.659 -9.424 5.330 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.142 -8.854 4.595 1.00 0.00 H new ATOM 453 N VAL A 31 0.216 -6.382 3.569 1.00 0.00 N ATOM 454 CA VAL A 31 1.243 -5.375 3.436 1.00 0.00 C ATOM 455 C VAL A 31 0.744 -4.214 2.568 1.00 0.00 C ATOM 456 O VAL A 31 1.094 -3.067 2.829 1.00 0.00 O ATOM 457 CB VAL A 31 2.532 -6.058 2.956 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.500 -6.440 1.485 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.749 -5.199 3.222 1.00 0.00 C ATOM 0 H VAL A 31 0.379 -7.214 3.002 1.00 0.00 H new ATOM 0 HA VAL A 31 1.482 -4.908 4.391 1.00 0.00 H new ATOM 0 HB VAL A 31 2.600 -6.979 3.536 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.441 -6.918 1.213 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.677 -7.132 1.307 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.359 -5.545 0.880 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.642 -5.714 2.869 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.646 -4.250 2.696 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.836 -5.013 4.292 1.00 0.00 H new ATOM 469 N ILE A 32 -0.142 -4.474 1.596 1.00 0.00 N ATOM 470 CA ILE A 32 -0.865 -3.448 0.869 1.00 0.00 C ATOM 471 C ILE A 32 -1.655 -2.655 1.914 1.00 0.00 C ATOM 472 O ILE A 32 -1.531 -1.437 1.961 1.00 0.00 O ATOM 473 CB ILE A 32 -1.703 -4.097 -0.262 1.00 0.00 C ATOM 474 CG1 ILE A 32 -0.753 -4.679 -1.341 1.00 0.00 C ATOM 475 CG2 ILE A 32 -2.699 -3.150 -0.958 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.423 -5.711 -2.245 1.00 0.00 C ATOM 0 H ILE A 32 -0.372 -5.421 1.296 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.219 -2.744 0.344 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.297 -4.869 0.228 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.369 -3.864 -1.955 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.104 -5.139 -0.850 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.238 -3.695 -1.733 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.408 -2.765 -0.225 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.157 -2.319 -1.409 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.702 -6.077 -2.976 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.783 -6.544 -1.642 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.263 -5.249 -2.764 1.00 0.00 H new ATOM 488 N GLN A 33 -2.348 -3.313 2.848 1.00 0.00 N ATOM 489 CA GLN A 33 -3.011 -2.636 3.949 1.00 0.00 C ATOM 490 C GLN A 33 -2.063 -1.801 4.801 1.00 0.00 C ATOM 491 O GLN A 33 -2.498 -0.828 5.418 1.00 0.00 O ATOM 492 CB GLN A 33 -3.703 -3.660 4.862 1.00 0.00 C ATOM 493 CG GLN A 33 -5.170 -3.299 4.978 1.00 0.00 C ATOM 494 CD GLN A 33 -5.962 -3.424 3.668 1.00 0.00 C ATOM 495 OE1 GLN A 33 -6.922 -2.695 3.464 1.00 0.00 O ATOM 496 NE2 GLN A 33 -5.602 -4.321 2.753 1.00 0.00 N ATOM 0 H GLN A 33 -2.461 -4.327 2.856 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.736 -1.962 3.493 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.593 -4.665 4.454 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.236 -3.663 5.847 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.631 -3.941 5.729 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.251 -2.274 5.341 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.801 -4.929 2.923 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.127 -4.400 1.882 1.00 0.00 H new ATOM 505 N GLU A 34 -0.778 -2.146 4.854 1.00 0.00 N ATOM 506 CA GLU A 34 0.153 -1.320 5.562 1.00 0.00 C ATOM 507 C GLU A 34 0.495 -0.069 4.732 1.00 0.00 C ATOM 508 O GLU A 34 0.589 1.025 5.294 1.00 0.00 O ATOM 509 CB GLU A 34 1.374 -2.163 5.945 1.00 0.00 C ATOM 510 CG GLU A 34 2.305 -1.311 6.784 1.00 0.00 C ATOM 511 CD GLU A 34 3.505 -2.111 7.291 1.00 0.00 C ATOM 512 OE1 GLU A 34 4.401 -2.381 6.460 1.00 0.00 O ATOM 513 OE2 GLU A 34 3.501 -2.446 8.495 1.00 0.00 O ATOM 0 H GLU A 34 -0.379 -2.978 4.419 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.283 -0.948 6.489 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.064 -3.047 6.503 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.887 -2.515 5.050 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.656 -0.465 6.192 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.757 -0.901 7.632 1.00 0.00 H new ATOM 520 N LEU A 35 0.618 -0.189 3.399 1.00 0.00 N ATOM 521 CA LEU A 35 0.716 0.967 2.524 1.00 0.00 C ATOM 522 C LEU A 35 -0.564 1.791 2.623 1.00 0.00 C ATOM 523 O LEU A 35 -0.470 3.003 2.515 1.00 0.00 O ATOM 524 CB LEU A 35 0.985 0.604 1.050 1.00 0.00 C ATOM 525 CG LEU A 35 2.341 0.920 0.432 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.272 0.685 -1.082 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.735 2.385 0.624 1.00 0.00 C ATOM 0 H LEU A 35 0.651 -1.085 2.912 1.00 0.00 H new ATOM 0 HA LEU A 35 1.576 1.544 2.864 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.820 -0.468 0.943 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.227 1.105 0.447 1.00 0.00 H new ATOM 0 HG LEU A 35 3.071 0.276 0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.240 0.910 -1.530 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.015 -0.356 -1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.512 1.334 -1.517 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.709 2.563 0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.990 3.027 0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.787 2.611 1.689 1.00 0.00 H new ATOM 539 N ARG A 36 -1.737 1.187 2.851 1.00 0.00 N ATOM 540 CA ARG A 36 -3.010 1.905 2.963 1.00 0.00 C ATOM 541 C ARG A 36 -2.927 2.832 4.160 1.00 0.00 C ATOM 542 O ARG A 36 -3.146 4.037 4.045 1.00 0.00 O ATOM 543 CB ARG A 36 -4.187 0.938 3.172 1.00 0.00 C ATOM 544 CG ARG A 36 -4.561 -0.037 2.059 1.00 0.00 C ATOM 545 CD ARG A 36 -5.494 0.594 1.062 1.00 0.00 C ATOM 546 NE ARG A 36 -5.709 -0.274 -0.112 1.00 0.00 N ATOM 547 CZ ARG A 36 -5.456 0.032 -1.390 1.00 0.00 C ATOM 548 NH1 ARG A 36 -4.953 1.224 -1.703 1.00 0.00 N ATOM 549 NH2 ARG A 36 -5.727 -0.855 -2.345 1.00 0.00 N ATOM 0 H ARG A 36 -1.828 0.177 2.964 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.182 2.457 2.039 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.973 0.350 4.064 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.070 1.539 3.391 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.658 -0.374 1.551 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.032 -0.920 2.491 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.451 0.802 1.541 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.086 1.551 0.737 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.090 -1.203 0.069 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.760 1.905 -0.969 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.760 1.456 -2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.125 -1.762 -2.101 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.537 -0.628 -3.321 1.00 0.00 H new ATOM 563 N LYS A 37 -2.580 2.248 5.308 1.00 0.00 N ATOM 564 CA LYS A 37 -2.472 2.963 6.572 1.00 0.00 C ATOM 565 C LYS A 37 -1.364 4.006 6.521 1.00 0.00 C ATOM 566 O LYS A 37 -1.507 5.076 7.115 1.00 0.00 O ATOM 567 CB LYS A 37 -2.213 1.979 7.720 1.00 0.00 C ATOM 568 CG LYS A 37 -3.413 1.070 8.013 1.00 0.00 C ATOM 569 CD LYS A 37 -2.991 -0.053 8.971 1.00 0.00 C ATOM 570 CE LYS A 37 -4.139 -1.027 9.252 1.00 0.00 C ATOM 571 NZ LYS A 37 -4.487 -1.820 8.058 1.00 0.00 N ATOM 0 H LYS A 37 -2.364 1.254 5.383 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.417 3.477 6.748 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.349 1.362 7.474 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.960 2.539 8.620 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.223 1.652 8.454 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.794 0.645 7.085 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.149 -0.598 8.543 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.646 0.381 9.909 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.857 -1.697 10.064 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.014 -0.471 9.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.171 -2.559 8.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.907 -1.198 7.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.628 -2.263 7.673 1.00 0.00 H new ATOM 585 N CYS A 38 -0.279 3.718 5.799 1.00 0.00 N ATOM 586 CA CYS A 38 0.725 4.711 5.503 1.00 0.00 C ATOM 587 C CYS A 38 0.125 5.826 4.656 1.00 0.00 C ATOM 588 O CYS A 38 0.283 6.991 4.977 1.00 0.00 O ATOM 589 CB CYS A 38 1.913 4.082 4.776 1.00 0.00 C ATOM 590 SG CYS A 38 3.213 5.305 4.469 1.00 0.00 S ATOM 0 H CYS A 38 -0.083 2.795 5.411 1.00 0.00 H new ATOM 0 HA CYS A 38 1.081 5.130 6.444 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.314 3.262 5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.580 3.656 3.830 1.00 0.00 H new ATOM 592 N CYS A 39 -0.539 5.490 3.556 1.00 0.00 N ATOM 593 CA CYS A 39 -0.969 6.424 2.535 1.00 0.00 C ATOM 594 C CYS A 39 -2.001 7.399 3.062 1.00 0.00 C ATOM 595 O CYS A 39 -1.866 8.611 2.899 1.00 0.00 O ATOM 596 CB CYS A 39 -1.507 5.609 1.376 1.00 0.00 C ATOM 597 SG CYS A 39 -2.054 6.478 -0.105 1.00 0.00 S ATOM 0 H CYS A 39 -0.799 4.526 3.348 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.128 7.036 2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.731 4.903 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.348 5.022 1.746 1.00 0.00 H new ATOM 599 N ALA A 40 -3.005 6.857 3.750 1.00 0.00 N ATOM 600 CA ALA A 40 -4.131 7.621 4.253 1.00 0.00 C ATOM 601 C ALA A 40 -3.728 8.577 5.389 1.00 0.00 C ATOM 602 O ALA A 40 -4.575 9.303 5.906 1.00 0.00 O ATOM 603 CB ALA A 40 -5.229 6.651 4.707 1.00 0.00 C ATOM 0 H ALA A 40 -3.054 5.863 3.973 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.509 8.251 3.447 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.080 7.217 5.087 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.547 6.040 3.862 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.841 6.006 5.495 1.00 0.00 H new ATOM 609 N GLN A 41 -2.451 8.586 5.787 1.00 0.00 N ATOM 610 CA GLN A 41 -1.881 9.459 6.784 1.00 0.00 C ATOM 611 C GLN A 41 -1.574 10.840 6.194 1.00 0.00 C ATOM 612 O GLN A 41 -1.255 11.765 6.938 1.00 0.00 O ATOM 613 CB GLN A 41 -0.580 8.779 7.198 1.00 0.00 C ATOM 614 CG GLN A 41 -0.031 9.075 8.578 1.00 0.00 C ATOM 615 CD GLN A 41 1.185 8.185 8.851 1.00 0.00 C ATOM 616 OE1 GLN A 41 2.326 8.643 8.858 1.00 0.00 O ATOM 617 NE2 GLN A 41 0.977 6.885 9.028 1.00 0.00 N ATOM 0 H GLN A 41 -1.762 7.945 5.393 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.564 9.615 7.619 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -0.727 7.702 7.121 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.184 9.049 6.469 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.251 10.125 8.650 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.799 8.899 9.331 1.00 0.00 H new ATOM 0 HE21 GLN A 41 0.027 6.515 9.021 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.768 6.257 9.171 1.00 0.00 H new ATOM 626 N TYR A 42 -1.634 10.967 4.862 1.00 0.00 N ATOM 627 CA TYR A 42 -1.147 12.092 4.108 1.00 0.00 C ATOM 628 C TYR A 42 -2.143 12.505 3.023 1.00 0.00 C ATOM 629 O TYR A 42 -2.932 11.676 2.568 1.00 0.00 O ATOM 630 CB TYR A 42 0.168 11.697 3.429 1.00 0.00 C ATOM 631 CG TYR A 42 1.243 11.208 4.373 1.00 0.00 C ATOM 632 CD1 TYR A 42 2.049 12.117 5.081 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.384 9.833 4.603 1.00 0.00 C ATOM 634 CE1 TYR A 42 2.984 11.646 6.017 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.350 9.344 5.495 1.00 0.00 C ATOM 636 CZ TYR A 42 3.126 10.256 6.245 1.00 0.00 C ATOM 637 OH TYR A 42 3.926 9.808 7.250 1.00 0.00 O ATOM 0 H TYR A 42 -2.045 10.246 4.269 1.00 0.00 H new ATOM 0 HA TYR A 42 -1.005 12.929 4.792 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.037 10.916 2.697 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.550 12.557 2.879 1.00 0.00 H new ATOM 0 HD1 TYR A 42 1.949 13.178 4.905 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.739 9.139 4.085 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.597 12.347 6.565 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.499 8.280 5.607 1.00 0.00 H new ATOM 0 HH TYR A 42 3.496 9.049 7.696 1.00 0.00 H new ATOM 647 N PRO A 43 -2.078 13.758 2.542 1.00 0.00 N ATOM 648 CA PRO A 43 -2.754 14.138 1.311 1.00 0.00 C ATOM 649 C PRO A 43 -1.991 13.386 0.212 1.00 0.00 C ATOM 650 O PRO A 43 -0.839 13.720 -0.042 1.00 0.00 O ATOM 651 CB PRO A 43 -2.627 15.664 1.234 1.00 0.00 C ATOM 652 CG PRO A 43 -1.362 15.980 2.038 1.00 0.00 C ATOM 653 CD PRO A 43 -1.302 14.867 3.088 1.00 0.00 C ATOM 0 HA PRO A 43 -3.812 13.891 1.230 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.538 16.004 0.202 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.501 16.158 1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.475 15.979 1.404 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.420 16.964 2.503 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.272 14.566 3.279 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.717 15.204 4.038 1.00 0.00 H new ATOM 661 N LYS A 44 -2.594 12.357 -0.401 1.00 0.00 N ATOM 662 CA LYS A 44 -1.918 11.357 -1.245 1.00 0.00 C ATOM 663 C LYS A 44 -0.810 11.849 -2.188 1.00 0.00 C ATOM 664 O LYS A 44 0.209 11.168 -2.303 1.00 0.00 O ATOM 665 CB LYS A 44 -2.934 10.441 -1.958 1.00 0.00 C ATOM 666 CG LYS A 44 -3.663 11.015 -3.184 1.00 0.00 C ATOM 667 CD LYS A 44 -4.625 12.171 -2.860 1.00 0.00 C ATOM 668 CE LYS A 44 -5.493 12.538 -4.069 1.00 0.00 C ATOM 669 NZ LYS A 44 -4.696 13.091 -5.182 1.00 0.00 N ATOM 0 H LYS A 44 -3.597 12.191 -0.321 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.348 10.774 -0.521 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.412 9.536 -2.269 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.686 10.140 -1.229 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.922 11.364 -3.903 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.224 10.215 -3.667 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.265 11.889 -2.024 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.053 13.043 -2.544 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.027 11.652 -4.412 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.245 13.267 -3.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.325 13.324 -5.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.206 13.951 -4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.995 12.387 -5.490 1.00 0.00 H new ATOM 683 N GLY A 45 -0.946 13.042 -2.782 1.00 0.00 N ATOM 684 CA GLY A 45 0.081 13.680 -3.610 1.00 0.00 C ATOM 685 C GLY A 45 1.427 13.888 -2.897 1.00 0.00 C ATOM 686 O GLY A 45 2.433 14.118 -3.563 1.00 0.00 O ATOM 0 H GLY A 45 -1.794 13.602 -2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.244 13.071 -4.499 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.291 14.647 -3.949 1.00 0.00 H new ATOM 690 N ARG A 46 1.469 13.769 -1.563 1.00 0.00 N ATOM 691 CA ARG A 46 2.657 13.701 -0.728 1.00 0.00 C ATOM 692 C ARG A 46 3.625 12.627 -1.217 1.00 0.00 C ATOM 693 O ARG A 46 4.831 12.773 -1.014 1.00 0.00 O ATOM 694 CB ARG A 46 2.160 13.341 0.686 1.00 0.00 C ATOM 695 CG ARG A 46 3.247 12.978 1.704 1.00 0.00 C ATOM 696 CD ARG A 46 3.954 14.219 2.243 1.00 0.00 C ATOM 697 NE ARG A 46 5.192 13.887 2.967 1.00 0.00 N ATOM 698 CZ ARG A 46 6.376 13.529 2.436 1.00 0.00 C ATOM 699 NH1 ARG A 46 6.527 13.369 1.116 1.00 0.00 N ATOM 700 NH2 ARG A 46 7.407 13.308 3.263 1.00 0.00 N ATOM 0 H ARG A 46 0.613 13.715 -1.011 1.00 0.00 H new ATOM 0 HA ARG A 46 3.195 14.649 -0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.591 14.185 1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.470 12.501 0.605 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.801 12.425 2.531 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.977 12.318 1.236 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.188 14.889 1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.280 14.758 2.909 1.00 0.00 H new ATOM 0 HE ARG A 46 5.148 13.933 3.985 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.736 13.519 0.490 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.434 13.097 0.736 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.284 13.412 4.270 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.314 13.036 2.885 1.00 0.00 H new ATOM 714 N SER A 47 3.104 11.528 -1.773 1.00 0.00 N ATOM 715 CA SER A 47 3.855 10.334 -2.063 1.00 0.00 C ATOM 716 C SER A 47 3.488 9.791 -3.431 1.00 0.00 C ATOM 717 O SER A 47 2.322 9.745 -3.834 1.00 0.00 O ATOM 718 CB SER A 47 3.628 9.343 -0.919 1.00 0.00 C ATOM 719 OG SER A 47 3.821 7.994 -1.287 1.00 0.00 O ATOM 0 H SER A 47 2.121 11.458 -2.035 1.00 0.00 H new ATOM 0 HA SER A 47 4.924 10.541 -2.118 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.305 9.587 -0.100 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.613 9.465 -0.541 1.00 0.00 H new ATOM 0 HG SER A 47 4.609 7.639 -0.826 1.00 0.00 H new ATOM 725 N VAL A 48 4.526 9.340 -4.131 1.00 0.00 N ATOM 726 CA VAL A 48 4.426 8.736 -5.440 1.00 0.00 C ATOM 727 C VAL A 48 3.718 7.396 -5.297 1.00 0.00 C ATOM 728 O VAL A 48 2.708 7.156 -5.955 1.00 0.00 O ATOM 729 CB VAL A 48 5.812 8.580 -6.102 1.00 0.00 C ATOM 730 CG1 VAL A 48 5.605 8.184 -7.568 1.00 0.00 C ATOM 731 CG2 VAL A 48 6.657 9.862 -6.026 1.00 0.00 C ATOM 0 H VAL A 48 5.484 9.390 -3.785 1.00 0.00 H new ATOM 0 HA VAL A 48 3.848 9.385 -6.098 1.00 0.00 H new ATOM 0 HB VAL A 48 6.361 7.811 -5.558 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.574 8.069 -8.054 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.060 7.241 -7.617 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.034 8.960 -8.077 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.620 9.692 -6.507 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.135 10.672 -6.535 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.816 10.132 -4.982 1.00 0.00 H new ATOM 741 N VAL A 49 4.225 6.527 -4.417 1.00 0.00 N ATOM 742 CA VAL A 49 3.676 5.193 -4.260 1.00 0.00 C ATOM 743 C VAL A 49 2.225 5.274 -3.782 1.00 0.00 C ATOM 744 O VAL A 49 1.390 4.583 -4.347 1.00 0.00 O ATOM 745 CB VAL A 49 4.565 4.319 -3.360 1.00 0.00 C ATOM 746 CG1 VAL A 49 6.033 4.346 -3.801 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.534 4.746 -1.894 1.00 0.00 C ATOM 0 H VAL A 49 5.016 6.732 -3.806 1.00 0.00 H new ATOM 0 HA VAL A 49 3.666 4.697 -5.230 1.00 0.00 H new ATOM 0 HB VAL A 49 4.149 3.316 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.624 3.715 -3.137 1.00 0.00 H new ATOM 0 HG12 VAL A 49 6.113 3.973 -4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.407 5.369 -3.758 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.181 4.091 -1.310 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.885 5.774 -1.807 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.514 4.678 -1.517 1.00 0.00 H new ATOM 757 N CYS A 50 1.908 6.163 -2.826 1.00 0.00 N ATOM 758 CA CYS A 50 0.567 6.399 -2.293 1.00 0.00 C ATOM 759 C CYS A 50 -0.356 6.949 -3.395 1.00 0.00 C ATOM 760 O CYS A 50 -1.543 6.619 -3.433 1.00 0.00 O ATOM 761 CB CYS A 50 0.705 7.406 -1.147 1.00 0.00 C ATOM 762 SG CYS A 50 -0.788 8.046 -0.354 1.00 0.00 S ATOM 0 H CYS A 50 2.612 6.758 -2.389 1.00 0.00 H new ATOM 0 HA CYS A 50 0.124 5.471 -1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.315 6.941 -0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.267 8.259 -1.526 1.00 0.00 H new ATOM 764 N SER A 51 0.193 7.725 -4.341 1.00 0.00 N ATOM 765 CA SER A 51 -0.526 8.154 -5.529 1.00 0.00 C ATOM 766 C SER A 51 -0.781 6.973 -6.479 1.00 0.00 C ATOM 767 O SER A 51 -1.772 6.995 -7.205 1.00 0.00 O ATOM 768 CB SER A 51 0.220 9.296 -6.225 1.00 0.00 C ATOM 769 OG SER A 51 0.372 10.399 -5.350 1.00 0.00 O ATOM 0 H SER A 51 1.152 8.069 -4.295 1.00 0.00 H new ATOM 0 HA SER A 51 -1.501 8.534 -5.224 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.199 8.950 -6.556 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.326 9.605 -7.116 1.00 0.00 H new ATOM 0 HG SER A 51 1.284 10.410 -4.993 1.00 0.00 H new ATOM 775 N GLY A 52 0.053 5.920 -6.444 1.00 0.00 N ATOM 776 CA GLY A 52 -0.256 4.642 -7.100 1.00 0.00 C ATOM 777 C GLY A 52 -1.360 3.909 -6.378 1.00 0.00 C ATOM 778 O GLY A 52 -2.148 3.151 -6.938 1.00 0.00 O ATOM 0 H GLY A 52 0.953 5.932 -5.964 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.552 4.823 -8.133 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.638 4.020 -7.129 1.00 0.00 H new ATOM 782 N PHE A 53 -1.361 4.128 -5.081 1.00 0.00 N ATOM 783 CA PHE A 53 -2.061 3.341 -4.133 1.00 0.00 C ATOM 784 C PHE A 53 -3.525 3.632 -3.989 1.00 0.00 C ATOM 785 O PHE A 53 -4.317 2.702 -3.917 1.00 0.00 O ATOM 786 CB PHE A 53 -1.338 3.551 -2.826 1.00 0.00 C ATOM 787 CG PHE A 53 -1.315 2.277 -2.121 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.663 1.187 -2.721 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.015 2.183 -0.929 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.722 -0.054 -2.090 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.049 0.950 -0.319 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.422 -0.155 -0.884 1.00 0.00 C ATOM 0 H PHE A 53 -0.845 4.899 -4.656 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.058 2.306 -4.475 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.323 3.908 -3.004 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.843 4.310 -2.228 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.128 1.308 -3.651 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.512 3.039 -0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.238 -0.917 -2.522 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.574 0.838 0.618 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.477 -1.109 -0.382 1.00 0.00 H new ATOM 802 N GLU A 54 -3.895 4.902 -3.956 1.00 0.00 N ATOM 803 CA GLU A 54 -5.304 5.240 -4.012 1.00 0.00 C ATOM 804 C GLU A 54 -5.888 4.882 -5.393 1.00 0.00 C ATOM 805 O GLU A 54 -7.064 4.528 -5.472 1.00 0.00 O ATOM 806 CB GLU A 54 -5.535 6.667 -3.491 1.00 0.00 C ATOM 807 CG GLU A 54 -5.104 6.771 -2.006 1.00 0.00 C ATOM 808 CD GLU A 54 -5.848 5.795 -1.088 1.00 0.00 C ATOM 809 OE1 GLU A 54 -6.998 6.120 -0.720 1.00 0.00 O ATOM 810 OE2 GLU A 54 -5.264 4.727 -0.787 1.00 0.00 O ATOM 0 H GLU A 54 -3.257 5.696 -3.892 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.889 4.627 -3.327 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.968 7.378 -4.092 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.587 6.933 -3.591 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.033 6.583 -1.932 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.274 7.789 -1.656 1.00 0.00 H new