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= 1.06 K(o=2.3,f=-0.42) USER MOD Set 1.2: A 42 TYR OH : rot 137:sc= 1.26 USER MOD Set 2.1: A 24 MET CE :methyl 175:sc= -0.249 (180deg=-0.291) USER MOD Set 2.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 8 GLN : amide:sc= 0.923 K(o=2,f=1) USER MOD Set 3.2: A 12 CYS SG : rot 69:sc= 1.05 USER MOD Single : A 9 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.048) USER MOD Single : A 10 GLN : amide:sc= -0.55 X(o=-0.55,f=-0.93) USER MOD Single : A 15 GLN : amide:sc= 0.987 K(o=0.99,f=-0.01) USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0188) USER MOD Single : A 19 GLN : amide:sc= -1.19! X(o=-1.2!,f=-0.79) USER MOD Single : A 21 ASN : amide:sc= 1.06 K(o=1.1,f=-4.6!) 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= 0.0642 USER MOD Single : A 29 GLN : amide:sc= 1.17 K(o=1.2,f=-0.12) USER MOD Single : A 33 GLN : amide:sc= 1.18 K(o=1.2,f=-4.6!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 173:sc= 0.678 (180deg=0.645) USER MOD Single : A 47 SER OG : rot 101:sc= 1.17 USER MOD Single : A 51 SER OG : rot 91:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.338 10.630 1.102 1.00 0.00 N ATOM 74 CA ASP A 5 8.162 9.833 0.789 1.00 0.00 C ATOM 75 C ASP A 5 8.003 8.754 1.885 1.00 0.00 C ATOM 76 O ASP A 5 8.733 7.764 1.848 1.00 0.00 O ATOM 77 CB ASP A 5 8.329 9.233 -0.619 1.00 0.00 C ATOM 78 CG ASP A 5 7.099 8.470 -1.106 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.420 7.803 -0.287 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.810 8.563 -2.318 1.00 0.00 O ATOM 0 HA ASP A 5 7.254 10.435 0.778 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.552 10.035 -1.323 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.187 8.561 -0.620 1.00 0.00 H new ATOM 85 N PRO A 6 7.088 8.909 2.863 1.00 0.00 N ATOM 86 CA PRO A 6 6.950 8.040 4.042 1.00 0.00 C ATOM 87 C PRO A 6 6.619 6.593 3.683 1.00 0.00 C ATOM 88 O PRO A 6 6.964 5.647 4.394 1.00 0.00 O ATOM 89 CB PRO A 6 5.784 8.618 4.851 1.00 0.00 C ATOM 90 CG PRO A 6 5.648 10.047 4.339 1.00 0.00 C ATOM 91 CD PRO A 6 6.029 9.894 2.879 1.00 0.00 C ATOM 0 HA PRO A 6 7.895 8.018 4.585 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.868 8.049 4.692 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.992 8.596 5.921 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.634 10.429 4.459 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.311 10.734 4.864 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.178 9.566 2.282 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.367 10.842 2.459 1.00 0.00 H new ATOM 99 N CYS A 7 5.901 6.446 2.571 1.00 0.00 N ATOM 100 CA CYS A 7 5.270 5.227 2.150 1.00 0.00 C ATOM 101 C CYS A 7 6.137 4.423 1.196 1.00 0.00 C ATOM 102 O CYS A 7 5.902 3.229 1.012 1.00 0.00 O ATOM 103 CB CYS A 7 3.929 5.619 1.536 1.00 0.00 C ATOM 104 SG CYS A 7 2.724 6.281 2.729 1.00 0.00 S ATOM 0 H CYS A 7 5.745 7.216 1.920 1.00 0.00 H new ATOM 0 HA CYS A 7 5.118 4.562 3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.102 6.365 0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.497 4.745 1.048 1.00 0.00 H new ATOM 106 N GLN A 8 7.171 5.042 0.626 1.00 0.00 N ATOM 107 CA GLN A 8 8.076 4.400 -0.300 1.00 0.00 C ATOM 108 C GLN A 8 8.804 3.215 0.364 1.00 0.00 C ATOM 109 O GLN A 8 9.173 2.261 -0.327 1.00 0.00 O ATOM 110 CB GLN A 8 8.968 5.512 -0.867 1.00 0.00 C ATOM 111 CG GLN A 8 10.152 5.019 -1.685 1.00 0.00 C ATOM 112 CD GLN A 8 9.729 4.342 -2.989 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.569 4.994 -4.013 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.521 3.034 -2.975 1.00 0.00 N ATOM 0 H GLN A 8 7.399 6.020 0.804 1.00 0.00 H new ATOM 0 HA GLN A 8 7.566 3.923 -1.137 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.359 6.165 -1.491 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.341 6.117 -0.041 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.806 5.861 -1.913 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.733 4.316 -1.088 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.659 2.505 -2.114 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.223 2.556 -3.825 1.00 0.00 H new ATOM 123 N LYS A 9 8.937 3.226 1.695 1.00 0.00 N ATOM 124 CA LYS A 9 9.390 2.078 2.466 1.00 0.00 C ATOM 125 C LYS A 9 8.398 0.927 2.330 1.00 0.00 C ATOM 126 O LYS A 9 8.762 -0.167 1.915 1.00 0.00 O ATOM 127 CB LYS A 9 9.562 2.487 3.935 1.00 0.00 C ATOM 128 CG LYS A 9 10.018 1.342 4.862 1.00 0.00 C ATOM 129 CD LYS A 9 11.367 0.719 4.468 1.00 0.00 C ATOM 130 CE LYS A 9 11.738 -0.457 5.379 1.00 0.00 C ATOM 131 NZ LYS A 9 11.967 -0.037 6.774 1.00 0.00 N ATOM 0 H LYS A 9 8.729 4.044 2.267 1.00 0.00 H new ATOM 0 HA LYS A 9 10.352 1.737 2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.289 3.297 3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.615 2.882 4.303 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.088 1.720 5.882 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.256 0.563 4.862 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.322 0.378 3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.147 1.479 4.519 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.940 -1.199 5.352 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.637 -0.941 4.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.329 -0.842 7.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.662 0.736 6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.072 0.291 7.189 1.00 0.00 H new ATOM 145 N GLN A 10 7.135 1.176 2.666 1.00 0.00 N ATOM 146 CA GLN A 10 6.086 0.161 2.663 1.00 0.00 C ATOM 147 C GLN A 10 5.906 -0.420 1.249 1.00 0.00 C ATOM 148 O GLN A 10 5.761 -1.628 1.107 1.00 0.00 O ATOM 149 CB GLN A 10 4.783 0.727 3.258 1.00 0.00 C ATOM 150 CG GLN A 10 4.811 0.919 4.788 1.00 0.00 C ATOM 151 CD GLN A 10 5.839 1.948 5.260 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.894 1.596 5.769 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.569 3.228 5.044 1.00 0.00 N ATOM 0 H GLN A 10 6.808 2.099 2.951 1.00 0.00 H new ATOM 0 HA GLN A 10 6.382 -0.669 3.305 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.570 1.687 2.788 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.961 0.058 3.003 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.821 1.227 5.125 1.00 0.00 H new ATOM 0 HG3 GLN A 10 5.025 -0.039 5.262 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.682 3.497 4.618 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.248 3.943 5.304 1.00 0.00 H new ATOM 162 N ALA A 11 6.012 0.407 0.200 1.00 0.00 N ATOM 163 CA ALA A 11 6.075 -0.005 -1.205 1.00 0.00 C ATOM 164 C ALA A 11 7.178 -1.014 -1.500 1.00 0.00 C ATOM 165 O ALA A 11 6.964 -1.940 -2.282 1.00 0.00 O ATOM 166 CB ALA A 11 6.288 1.220 -2.088 1.00 0.00 C ATOM 0 H ALA A 11 6.058 1.420 0.313 1.00 0.00 H new ATOM 0 HA ALA A 11 5.125 -0.494 -1.420 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.335 0.912 -3.133 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.460 1.915 -1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.222 1.709 -1.812 1.00 0.00 H new ATOM 172 N CYS A 12 8.350 -0.835 -0.887 1.00 0.00 N ATOM 173 CA CYS A 12 9.418 -1.824 -0.953 1.00 0.00 C ATOM 174 C CYS A 12 8.957 -3.150 -0.344 1.00 0.00 C ATOM 175 O CYS A 12 9.167 -4.213 -0.930 1.00 0.00 O ATOM 176 CB CYS A 12 10.689 -1.344 -0.246 1.00 0.00 C ATOM 177 SG CYS A 12 11.352 0.152 -1.029 1.00 0.00 S ATOM 0 H CYS A 12 8.580 -0.007 -0.337 1.00 0.00 H new ATOM 0 HA CYS A 12 9.656 -1.970 -2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.471 -1.142 0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.441 -2.133 -0.269 1.00 0.00 H new ATOM 0 HG CYS A 12 10.549 1.150 -0.807 1.00 0.00 H new ATOM 182 N GLU A 13 8.302 -3.087 0.820 1.00 0.00 N ATOM 183 CA GLU A 13 7.795 -4.268 1.507 1.00 0.00 C ATOM 184 C GLU A 13 6.719 -4.987 0.699 1.00 0.00 C ATOM 185 O GLU A 13 6.627 -6.201 0.824 1.00 0.00 O ATOM 186 CB GLU A 13 7.261 -3.954 2.913 1.00 0.00 C ATOM 187 CG GLU A 13 8.226 -3.151 3.792 1.00 0.00 C ATOM 188 CD GLU A 13 9.638 -3.742 3.827 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.763 -4.900 4.281 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.566 -3.036 3.375 1.00 0.00 O ATOM 0 H GLU A 13 8.111 -2.212 1.309 1.00 0.00 H new ATOM 0 HA GLU A 13 8.654 -4.930 1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.328 -3.399 2.818 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.025 -4.891 3.416 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.276 -2.126 3.424 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.832 -3.106 4.807 1.00 0.00 H new ATOM 197 N ILE A 14 5.954 -4.301 -0.163 1.00 0.00 N ATOM 198 CA ILE A 14 5.057 -4.962 -1.100 1.00 0.00 C ATOM 199 C ILE A 14 5.846 -5.940 -1.954 1.00 0.00 C ATOM 200 O ILE A 14 5.453 -7.101 -2.083 1.00 0.00 O ATOM 201 CB ILE A 14 4.334 -3.960 -2.007 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.581 -2.849 -1.289 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.404 -4.677 -2.992 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.469 -3.306 -0.376 1.00 0.00 C ATOM 0 H ILE A 14 5.945 -3.283 -0.224 1.00 0.00 H new ATOM 0 HA ILE A 14 4.301 -5.490 -0.519 1.00 0.00 H new ATOM 0 HB ILE A 14 5.139 -3.459 -2.545 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.294 -2.270 -0.703 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.161 -2.176 -2.036 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.905 -3.941 -3.622 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.987 -5.354 -3.616 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.658 -5.247 -2.439 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.998 -2.438 0.086 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.727 -3.858 -0.954 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.878 -3.953 0.400 1.00 0.00 H new ATOM 216 N GLN A 15 6.946 -5.450 -2.537 1.00 0.00 N ATOM 217 CA GLN A 15 7.751 -6.218 -3.463 1.00 0.00 C ATOM 218 C GLN A 15 8.229 -7.455 -2.724 1.00 0.00 C ATOM 219 O GLN A 15 7.938 -8.574 -3.136 1.00 0.00 O ATOM 220 CB GLN A 15 8.937 -5.415 -4.035 1.00 0.00 C ATOM 221 CG GLN A 15 8.627 -3.987 -4.506 1.00 0.00 C ATOM 222 CD GLN A 15 7.322 -3.871 -5.289 1.00 0.00 C ATOM 223 OE1 GLN A 15 7.130 -4.522 -6.308 1.00 0.00 O ATOM 224 NE2 GLN A 15 6.395 -3.052 -4.814 1.00 0.00 N ATOM 0 H GLN A 15 7.295 -4.506 -2.372 1.00 0.00 H new ATOM 0 HA GLN A 15 7.146 -6.489 -4.329 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.714 -5.363 -3.273 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.352 -5.970 -4.876 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.580 -3.329 -3.638 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.448 -3.633 -5.130 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.574 -2.518 -3.964 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.503 -2.956 -5.299 1.00 0.00 H new ATOM 233 N LYS A 16 8.901 -7.256 -1.593 1.00 0.00 N ATOM 234 CA LYS A 16 9.553 -8.340 -0.883 1.00 0.00 C ATOM 235 C LYS A 16 8.535 -9.268 -0.234 1.00 0.00 C ATOM 236 O LYS A 16 8.801 -10.468 -0.160 1.00 0.00 O ATOM 237 CB LYS A 16 10.486 -7.746 0.185 1.00 0.00 C ATOM 238 CG LYS A 16 11.583 -6.821 -0.379 1.00 0.00 C ATOM 239 CD LYS A 16 11.891 -5.684 0.606 1.00 0.00 C ATOM 240 CE LYS A 16 12.937 -4.708 0.058 1.00 0.00 C ATOM 241 NZ LYS A 16 14.259 -5.339 -0.098 1.00 0.00 N ATOM 0 H LYS A 16 9.006 -6.343 -1.150 1.00 0.00 H new ATOM 0 HA LYS A 16 10.129 -8.931 -1.595 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.888 -7.186 0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.960 -8.561 0.732 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.488 -7.397 -0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.260 -6.405 -1.333 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.973 -5.141 0.830 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.248 -6.107 1.545 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.603 -4.324 -0.906 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.021 -3.853 0.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.950 -4.626 -0.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.561 -5.743 0.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.201 -6.095 -0.810 1.00 0.00 H new ATOM 255 N CYS A 17 7.363 -8.763 0.178 1.00 0.00 N ATOM 256 CA CYS A 17 6.259 -9.614 0.577 1.00 0.00 C ATOM 257 C CYS A 17 5.937 -10.536 -0.583 1.00 0.00 C ATOM 258 O CYS A 17 5.792 -11.736 -0.375 1.00 0.00 O ATOM 259 CB CYS A 17 5.025 -8.792 0.956 1.00 0.00 C ATOM 260 SG CYS A 17 3.522 -9.772 1.256 1.00 0.00 S ATOM 0 H CYS A 17 7.166 -7.764 0.240 1.00 0.00 H new ATOM 0 HA CYS A 17 6.545 -10.188 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.251 -8.215 1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.823 -8.077 0.159 1.00 0.00 H new ATOM 262 N LEU A 18 5.835 -9.995 -1.799 1.00 0.00 N ATOM 263 CA LEU A 18 5.534 -10.792 -2.967 1.00 0.00 C ATOM 264 C LEU A 18 6.595 -11.873 -3.164 1.00 0.00 C ATOM 265 O LEU A 18 6.223 -13.020 -3.399 1.00 0.00 O ATOM 266 CB LEU A 18 5.331 -9.896 -4.207 1.00 0.00 C ATOM 267 CG LEU A 18 3.874 -9.961 -4.689 1.00 0.00 C ATOM 268 CD1 LEU A 18 3.040 -8.866 -4.015 1.00 0.00 C ATOM 269 CD2 LEU A 18 3.779 -9.750 -6.207 1.00 0.00 C ATOM 0 H LEU A 18 5.959 -9.001 -1.990 1.00 0.00 H new ATOM 0 HA LEU A 18 4.588 -11.312 -2.814 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.594 -8.866 -3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.999 -10.216 -5.007 1.00 0.00 H new ATOM 0 HG LEU A 18 3.495 -10.950 -4.429 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.010 -8.925 -4.367 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.063 -9.005 -2.934 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.453 -7.889 -4.264 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.735 -9.802 -6.517 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.186 -8.772 -6.465 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.348 -10.526 -6.719 1.00 0.00 H new ATOM 281 N GLN A 19 7.890 -11.558 -3.024 1.00 0.00 N ATOM 282 CA GLN A 19 8.953 -12.563 -3.057 1.00 0.00 C ATOM 283 C GLN A 19 8.744 -13.622 -1.973 1.00 0.00 C ATOM 284 O GLN A 19 8.763 -14.812 -2.280 1.00 0.00 O ATOM 285 CB GLN A 19 10.359 -11.931 -3.022 1.00 0.00 C ATOM 286 CG GLN A 19 10.803 -11.267 -4.346 1.00 0.00 C ATOM 287 CD GLN A 19 10.208 -9.875 -4.563 1.00 0.00 C ATOM 288 OE1 GLN A 19 10.737 -8.899 -4.044 1.00 0.00 O ATOM 289 NE2 GLN A 19 9.095 -9.735 -5.281 1.00 0.00 N ATOM 0 H GLN A 19 8.225 -10.605 -2.886 1.00 0.00 H new ATOM 0 HA GLN A 19 8.891 -13.077 -4.016 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.387 -11.183 -2.229 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.083 -12.702 -2.758 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.890 -11.194 -4.359 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.516 -11.909 -5.179 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.659 -10.551 -5.711 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.678 -8.812 -5.401 1.00 0.00 H new ATOM 298 N ALA A 20 8.453 -13.204 -0.738 1.00 0.00 N ATOM 299 CA ALA A 20 8.150 -14.099 0.370 1.00 0.00 C ATOM 300 C ALA A 20 6.868 -14.925 0.159 1.00 0.00 C ATOM 301 O ALA A 20 6.667 -15.905 0.873 1.00 0.00 O ATOM 302 CB ALA A 20 8.069 -13.278 1.664 1.00 0.00 C ATOM 0 H ALA A 20 8.422 -12.217 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 20 8.957 -14.829 0.435 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.842 -13.939 2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.024 -12.783 1.841 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.283 -12.528 1.571 1.00 0.00 H new ATOM 308 N ASN A 21 6.010 -14.565 -0.807 1.00 0.00 N ATOM 309 CA ASN A 21 4.703 -15.174 -1.030 1.00 0.00 C ATOM 310 C ASN A 21 4.580 -15.731 -2.452 1.00 0.00 C ATOM 311 O ASN A 21 3.481 -16.112 -2.845 1.00 0.00 O ATOM 312 CB ASN A 21 3.606 -14.172 -0.646 1.00 0.00 C ATOM 313 CG ASN A 21 3.542 -14.013 0.876 1.00 0.00 C ATOM 314 OD1 ASN A 21 2.902 -14.788 1.569 1.00 0.00 O ATOM 315 ND2 ASN A 21 4.225 -13.030 1.435 1.00 0.00 N ATOM 0 H ASN A 21 6.219 -13.819 -1.471 1.00 0.00 H new ATOM 0 HA ASN A 21 4.579 -16.043 -0.384 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.806 -13.207 -1.111 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.643 -14.514 -1.024 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.219 -12.917 2.449 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.759 -12.384 0.853 1.00 0.00 H new ATOM 322 N SER A 22 5.678 -15.814 -3.225 1.00 0.00 N ATOM 323 CA SER A 22 5.695 -16.372 -4.583 1.00 0.00 C ATOM 324 C SER A 22 4.679 -15.662 -5.474 1.00 0.00 C ATOM 325 O SER A 22 3.966 -16.264 -6.274 1.00 0.00 O ATOM 326 CB SER A 22 5.495 -17.886 -4.561 1.00 0.00 C ATOM 327 OG SER A 22 6.414 -18.482 -3.669 1.00 0.00 O ATOM 0 H SER A 22 6.593 -15.488 -2.915 1.00 0.00 H new ATOM 0 HA SER A 22 6.679 -16.194 -5.016 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.475 -18.122 -4.257 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.631 -18.294 -5.563 1.00 0.00 H new ATOM 0 HG SER A 22 6.278 -19.452 -3.659 1.00 0.00 H new ATOM 333 N TYR A 23 4.638 -14.345 -5.295 1.00 0.00 N ATOM 334 CA TYR A 23 3.957 -13.350 -6.089 1.00 0.00 C ATOM 335 C TYR A 23 2.441 -13.368 -5.942 1.00 0.00 C ATOM 336 O TYR A 23 1.716 -12.681 -6.660 1.00 0.00 O ATOM 337 CB TYR A 23 4.527 -13.381 -7.510 1.00 0.00 C ATOM 338 CG TYR A 23 6.050 -13.398 -7.537 1.00 0.00 C ATOM 339 CD1 TYR A 23 6.767 -12.676 -6.568 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.757 -14.235 -8.419 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.149 -12.733 -6.487 1.00 0.00 C ATOM 342 CE2 TYR A 23 8.160 -14.333 -8.329 1.00 0.00 C ATOM 343 CZ TYR A 23 8.870 -13.565 -7.371 1.00 0.00 C ATOM 344 OH TYR A 23 10.223 -13.654 -7.258 1.00 0.00 O ATOM 0 H TYR A 23 5.131 -13.916 -4.512 1.00 0.00 H new ATOM 0 HA TYR A 23 4.166 -12.353 -5.700 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.150 -14.262 -8.028 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.168 -12.510 -8.059 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.225 -12.059 -5.866 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.224 -14.804 -9.167 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.673 -12.143 -5.750 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.697 -14.995 -8.992 1.00 0.00 H new ATOM 0 HH TYR A 23 10.568 -14.268 -7.939 1.00 0.00 H new ATOM 354 N MET A 24 1.976 -14.094 -4.925 1.00 0.00 N ATOM 355 CA MET A 24 0.608 -14.131 -4.488 1.00 0.00 C ATOM 356 C MET A 24 0.273 -12.823 -3.781 1.00 0.00 C ATOM 357 O MET A 24 0.316 -12.719 -2.553 1.00 0.00 O ATOM 358 CB MET A 24 0.359 -15.375 -3.624 1.00 0.00 C ATOM 359 CG MET A 24 0.691 -16.647 -4.414 1.00 0.00 C ATOM 360 SD MET A 24 0.079 -18.183 -3.675 1.00 0.00 S ATOM 361 CE MET A 24 1.401 -18.481 -2.472 1.00 0.00 C ATOM 0 H MET A 24 2.583 -14.695 -4.367 1.00 0.00 H new ATOM 0 HA MET A 24 -0.065 -14.218 -5.341 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.970 -15.329 -2.723 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.682 -15.400 -3.302 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.276 -16.553 -5.418 1.00 0.00 H new ATOM 0 HG3 MET A 24 1.773 -16.718 -4.522 1.00 0.00 H new ATOM 0 HE1 MET A 24 1.147 -19.345 -1.859 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.336 -18.672 -2.999 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.517 -17.605 -1.834 1.00 0.00 H new ATOM 371 N GLU A 25 -0.117 -11.823 -4.577 1.00 0.00 N ATOM 372 CA GLU A 25 -0.681 -10.571 -4.100 1.00 0.00 C ATOM 373 C GLU A 25 -1.859 -10.819 -3.144 1.00 0.00 C ATOM 374 O GLU A 25 -2.107 -10.002 -2.260 1.00 0.00 O ATOM 375 CB GLU A 25 -1.119 -9.723 -5.305 1.00 0.00 C ATOM 376 CG GLU A 25 -1.166 -8.244 -4.919 1.00 0.00 C ATOM 377 CD GLU A 25 -2.080 -7.430 -5.834 1.00 0.00 C ATOM 378 OE1 GLU A 25 -1.644 -7.141 -6.969 1.00 0.00 O ATOM 379 OE2 GLU A 25 -3.199 -7.114 -5.370 1.00 0.00 O ATOM 0 H GLU A 25 -0.045 -11.869 -5.593 1.00 0.00 H new ATOM 0 HA GLU A 25 0.080 -10.030 -3.537 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.425 -9.869 -6.133 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.100 -10.048 -5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.512 -8.151 -3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.158 -7.830 -4.955 1.00 0.00 H new ATOM 386 N SER A 26 -2.535 -11.966 -3.270 1.00 0.00 N ATOM 387 CA SER A 26 -3.547 -12.494 -2.366 1.00 0.00 C ATOM 388 C SER A 26 -3.074 -12.559 -0.910 1.00 0.00 C ATOM 389 O SER A 26 -3.863 -12.308 -0.002 1.00 0.00 O ATOM 390 CB SER A 26 -3.915 -13.903 -2.841 1.00 0.00 C ATOM 391 OG SER A 26 -4.039 -13.947 -4.252 1.00 0.00 O ATOM 0 H SER A 26 -2.374 -12.588 -4.062 1.00 0.00 H new ATOM 0 HA SER A 26 -4.404 -11.821 -2.388 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.152 -14.611 -2.517 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.853 -14.213 -2.380 1.00 0.00 H new ATOM 0 HG SER A 26 -4.273 -14.857 -4.532 1.00 0.00 H new ATOM 397 N LYS A 27 -1.796 -12.883 -0.672 1.00 0.00 N ATOM 398 CA LYS A 27 -1.199 -12.878 0.652 1.00 0.00 C ATOM 399 C LYS A 27 -0.744 -11.464 1.010 1.00 0.00 C ATOM 400 O LYS A 27 -0.974 -10.991 2.124 1.00 0.00 O ATOM 401 CB LYS A 27 -0.042 -13.890 0.743 1.00 0.00 C ATOM 402 CG LYS A 27 -0.449 -15.304 0.285 1.00 0.00 C ATOM 403 CD LYS A 27 0.419 -16.428 0.859 1.00 0.00 C ATOM 404 CE LYS A 27 -0.226 -17.786 0.572 1.00 0.00 C ATOM 405 NZ LYS A 27 0.603 -18.892 1.082 1.00 0.00 N ATOM 0 H LYS A 27 -1.147 -13.158 -1.409 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.949 -13.189 1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.790 -13.540 0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.315 -13.935 1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.486 -15.481 0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.405 -15.347 -0.803 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.416 -16.389 0.420 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.539 -16.293 1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.213 -17.827 1.033 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.370 -17.902 -0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.139 -19.799 0.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.536 -18.866 0.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.720 -18.793 2.111 1.00 0.00 H new ATOM 419 N CYS A 28 -0.161 -10.745 0.044 1.00 0.00 N ATOM 420 CA CYS A 28 0.319 -9.384 0.208 1.00 0.00 C ATOM 421 C CYS A 28 -0.812 -8.348 0.316 1.00 0.00 C ATOM 422 O CYS A 28 -0.531 -7.159 0.441 1.00 0.00 O ATOM 423 CB CYS A 28 1.362 -9.148 -0.879 1.00 0.00 C ATOM 424 SG CYS A 28 2.772 -10.259 -0.596 1.00 0.00 S ATOM 0 H CYS A 28 -0.010 -11.111 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 28 0.807 -9.245 1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.929 -9.332 -1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.692 -8.109 -0.865 1.00 0.00 H new ATOM 426 N GLN A 29 -2.081 -8.770 0.380 1.00 0.00 N ATOM 427 CA GLN A 29 -3.194 -7.897 0.752 1.00 0.00 C ATOM 428 C GLN A 29 -2.949 -7.252 2.127 1.00 0.00 C ATOM 429 O GLN A 29 -3.403 -6.129 2.352 1.00 0.00 O ATOM 430 CB GLN A 29 -4.527 -8.664 0.779 1.00 0.00 C ATOM 431 CG GLN A 29 -4.955 -9.242 -0.575 1.00 0.00 C ATOM 432 CD GLN A 29 -5.091 -8.190 -1.671 1.00 0.00 C ATOM 433 OE1 GLN A 29 -6.060 -7.439 -1.705 1.00 0.00 O ATOM 434 NE2 GLN A 29 -4.146 -8.146 -2.599 1.00 0.00 N ATOM 0 H GLN A 29 -2.362 -9.729 0.174 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.256 -7.116 -0.006 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.449 -9.478 1.499 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.309 -7.995 1.138 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.226 -9.989 -0.889 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.909 -9.757 -0.456 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.350 -8.782 -2.547 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.214 -7.476 -3.365 1.00 0.00 H new ATOM 443 N ALA A 30 -2.206 -7.929 3.020 1.00 0.00 N ATOM 444 CA ALA A 30 -1.769 -7.416 4.315 1.00 0.00 C ATOM 445 C ALA A 30 -0.887 -6.179 4.162 1.00 0.00 C ATOM 446 O ALA A 30 -1.125 -5.136 4.764 1.00 0.00 O ATOM 447 CB ALA A 30 -0.955 -8.496 5.039 1.00 0.00 C ATOM 0 H ALA A 30 -1.886 -8.882 2.846 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.660 -7.146 4.882 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.627 -8.117 6.007 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.575 -9.380 5.187 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.084 -8.759 4.438 1.00 0.00 H new ATOM 453 N VAL A 31 0.179 -6.317 3.382 1.00 0.00 N ATOM 454 CA VAL A 31 1.176 -5.286 3.202 1.00 0.00 C ATOM 455 C VAL A 31 0.621 -4.181 2.291 1.00 0.00 C ATOM 456 O VAL A 31 0.966 -3.016 2.473 1.00 0.00 O ATOM 457 CB VAL A 31 2.461 -5.980 2.723 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.317 -6.515 1.308 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.726 -5.155 2.865 1.00 0.00 C ATOM 0 H VAL A 31 0.372 -7.166 2.851 1.00 0.00 H new ATOM 0 HA VAL A 31 1.430 -4.761 4.123 1.00 0.00 H new ATOM 0 HB VAL A 31 2.587 -6.818 3.408 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.246 -6.998 1.005 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.503 -7.239 1.274 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.098 -5.692 0.628 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.578 -5.729 2.501 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.630 -4.239 2.282 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.880 -4.903 3.914 1.00 0.00 H new ATOM 469 N ILE A 32 -0.303 -4.509 1.371 1.00 0.00 N ATOM 470 CA ILE A 32 -1.063 -3.526 0.623 1.00 0.00 C ATOM 471 C ILE A 32 -1.866 -2.720 1.624 1.00 0.00 C ATOM 472 O ILE A 32 -1.787 -1.499 1.573 1.00 0.00 O ATOM 473 CB ILE A 32 -1.951 -4.191 -0.453 1.00 0.00 C ATOM 474 CG1 ILE A 32 -1.061 -4.643 -1.627 1.00 0.00 C ATOM 475 CG2 ILE A 32 -3.092 -3.268 -0.943 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.693 -5.733 -2.491 1.00 0.00 C ATOM 0 H ILE A 32 -0.535 -5.473 1.133 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.396 -2.864 0.071 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.439 -5.055 -0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.835 -3.780 -2.254 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.112 -5.008 -1.233 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.682 -3.788 -1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.732 -3.002 -0.101 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.667 -2.362 -1.376 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.010 -6.001 -3.297 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.894 -6.612 -1.879 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.627 -5.365 -2.915 1.00 0.00 H new ATOM 488 N GLN A 33 -2.562 -3.380 2.561 1.00 0.00 N ATOM 489 CA GLN A 33 -3.251 -2.716 3.648 1.00 0.00 C ATOM 490 C GLN A 33 -2.316 -1.752 4.354 1.00 0.00 C ATOM 491 O GLN A 33 -2.720 -0.639 4.683 1.00 0.00 O ATOM 492 CB GLN A 33 -3.786 -3.748 4.657 1.00 0.00 C ATOM 493 CG GLN A 33 -5.267 -3.543 4.909 1.00 0.00 C ATOM 494 CD GLN A 33 -6.156 -3.745 3.676 1.00 0.00 C ATOM 495 OE1 GLN A 33 -7.174 -3.073 3.543 1.00 0.00 O ATOM 496 NE2 GLN A 33 -5.814 -4.636 2.747 1.00 0.00 N ATOM 0 H GLN A 33 -2.656 -4.396 2.575 1.00 0.00 H new ATOM 0 HA GLN A 33 -4.090 -2.160 3.231 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.614 -4.755 4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.238 -3.662 5.596 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.589 -4.232 5.690 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.421 -2.534 5.291 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.967 -5.193 2.861 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.399 -4.762 1.921 1.00 0.00 H new ATOM 505 N GLU A 34 -1.060 -2.154 4.558 1.00 0.00 N ATOM 506 CA GLU A 34 -0.135 -1.297 5.240 1.00 0.00 C ATOM 507 C GLU A 34 0.210 -0.067 4.387 1.00 0.00 C ATOM 508 O GLU A 34 0.278 1.038 4.927 1.00 0.00 O ATOM 509 CB GLU A 34 1.090 -2.117 5.652 1.00 0.00 C ATOM 510 CG GLU A 34 1.967 -1.242 6.526 1.00 0.00 C ATOM 511 CD GLU A 34 3.162 -2.015 7.080 1.00 0.00 C ATOM 512 OE1 GLU A 34 4.065 -2.327 6.270 1.00 0.00 O ATOM 513 OE2 GLU A 34 3.151 -2.290 8.299 1.00 0.00 O ATOM 0 H GLU A 34 -0.681 -3.053 4.261 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.588 -0.900 6.149 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.785 -3.012 6.194 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.640 -2.449 4.771 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.322 -0.389 5.947 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.377 -0.844 7.351 1.00 0.00 H new ATOM 520 N LEU A 35 0.388 -0.222 3.066 1.00 0.00 N ATOM 521 CA LEU A 35 0.603 0.918 2.193 1.00 0.00 C ATOM 522 C LEU A 35 -0.632 1.800 2.133 1.00 0.00 C ATOM 523 O LEU A 35 -0.465 3.015 2.131 1.00 0.00 O ATOM 524 CB LEU A 35 1.073 0.543 0.780 1.00 0.00 C ATOM 525 CG LEU A 35 2.467 1.007 0.373 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.660 0.839 -1.132 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.708 2.488 0.657 1.00 0.00 C ATOM 0 H LEU A 35 0.386 -1.125 2.591 1.00 0.00 H new ATOM 0 HA LEU A 35 1.423 1.479 2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.036 -0.542 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.358 0.949 0.065 1.00 0.00 H new ATOM 0 HG LEU A 35 3.157 0.398 0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.659 1.174 -1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.542 -0.211 -1.399 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.917 1.434 -1.663 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.717 2.759 0.346 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.985 3.087 0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.595 2.677 1.724 1.00 0.00 H new ATOM 539 N ARG A 36 -1.854 1.244 2.108 1.00 0.00 N ATOM 540 CA ARG A 36 -3.037 2.099 2.069 1.00 0.00 C ATOM 541 C ARG A 36 -3.178 2.863 3.388 1.00 0.00 C ATOM 542 O ARG A 36 -3.466 4.061 3.368 1.00 0.00 O ATOM 543 CB ARG A 36 -4.356 1.417 1.640 1.00 0.00 C ATOM 544 CG ARG A 36 -4.705 0.097 2.285 1.00 0.00 C ATOM 545 CD ARG A 36 -5.620 -0.778 1.409 1.00 0.00 C ATOM 546 NE ARG A 36 -6.853 -0.084 1.032 1.00 0.00 N ATOM 547 CZ ARG A 36 -7.908 0.158 1.820 1.00 0.00 C ATOM 548 NH1 ARG A 36 -8.182 -0.610 2.875 1.00 0.00 N ATOM 549 NH2 ARG A 36 -8.697 1.195 1.550 1.00 0.00 N ATOM 0 H ARG A 36 -2.040 0.241 2.114 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.857 2.802 1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.172 2.112 1.836 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.319 1.264 0.561 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.787 -0.450 2.501 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.196 0.284 3.240 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.082 -1.075 0.509 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.870 -1.692 1.947 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.914 0.249 0.070 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.581 -1.404 3.098 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.992 -0.404 3.459 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.495 1.795 0.750 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.504 1.390 2.143 1.00 0.00 H new ATOM 563 N LYS A 37 -2.906 2.210 4.529 1.00 0.00 N ATOM 564 CA LYS A 37 -2.926 2.852 5.840 1.00 0.00 C ATOM 565 C LYS A 37 -1.860 3.939 5.915 1.00 0.00 C ATOM 566 O LYS A 37 -2.139 5.024 6.419 1.00 0.00 O ATOM 567 CB LYS A 37 -2.712 1.814 6.950 1.00 0.00 C ATOM 568 CG LYS A 37 -3.947 0.924 7.166 1.00 0.00 C ATOM 569 CD LYS A 37 -3.591 -0.353 7.938 1.00 0.00 C ATOM 570 CE LYS A 37 -3.152 -0.047 9.372 1.00 0.00 C ATOM 571 NZ LYS A 37 -2.818 -1.280 10.108 1.00 0.00 N ATOM 0 H LYS A 37 -2.666 1.219 4.561 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.903 3.314 5.984 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.856 1.188 6.698 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.469 2.326 7.881 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.707 1.481 7.713 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.379 0.659 6.201 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.454 -1.019 7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.792 -0.881 7.418 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.286 0.614 9.355 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.949 0.484 9.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.524 -1.038 11.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.652 -1.900 10.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.041 -1.774 9.624 1.00 0.00 H new ATOM 585 N CYS A 38 -0.659 3.662 5.390 1.00 0.00 N ATOM 586 CA CYS A 38 0.384 4.662 5.252 1.00 0.00 C ATOM 587 C CYS A 38 -0.129 5.816 4.404 1.00 0.00 C ATOM 588 O CYS A 38 -0.035 6.961 4.808 1.00 0.00 O ATOM 589 CB CYS A 38 1.653 4.059 4.641 1.00 0.00 C ATOM 590 SG CYS A 38 3.009 5.257 4.489 1.00 0.00 S ATOM 0 H CYS A 38 -0.393 2.737 5.052 1.00 0.00 H new ATOM 0 HA CYS A 38 0.646 5.034 6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.983 3.222 5.256 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.419 3.657 3.655 1.00 0.00 H new ATOM 592 N CYS A 39 -0.677 5.523 3.228 1.00 0.00 N ATOM 593 CA CYS A 39 -1.077 6.519 2.256 1.00 0.00 C ATOM 594 C CYS A 39 -2.085 7.501 2.827 1.00 0.00 C ATOM 595 O CYS A 39 -1.938 8.714 2.694 1.00 0.00 O ATOM 596 CB CYS A 39 -1.637 5.775 1.061 1.00 0.00 C ATOM 597 SG CYS A 39 -2.115 6.746 -0.382 1.00 0.00 S ATOM 0 H CYS A 39 -0.856 4.566 2.924 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.218 7.123 1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.894 5.044 0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.511 5.216 1.394 1.00 0.00 H new ATOM 599 N ALA A 40 -3.086 6.958 3.512 1.00 0.00 N ATOM 600 CA ALA A 40 -4.168 7.722 4.092 1.00 0.00 C ATOM 601 C ALA A 40 -3.727 8.586 5.279 1.00 0.00 C ATOM 602 O ALA A 40 -4.551 9.304 5.839 1.00 0.00 O ATOM 603 CB ALA A 40 -5.305 6.770 4.477 1.00 0.00 C ATOM 0 H ALA A 40 -3.163 5.955 3.679 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.522 8.428 3.340 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.124 7.340 4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.660 6.249 3.588 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.941 6.043 5.202 1.00 0.00 H new ATOM 609 N GLN A 41 -2.444 8.548 5.659 1.00 0.00 N ATOM 610 CA GLN A 41 -1.893 9.378 6.701 1.00 0.00 C ATOM 611 C GLN A 41 -1.509 10.760 6.158 1.00 0.00 C ATOM 612 O GLN A 41 -1.165 11.644 6.943 1.00 0.00 O ATOM 613 CB GLN A 41 -0.654 8.644 7.210 1.00 0.00 C ATOM 614 CG GLN A 41 -0.265 8.923 8.646 1.00 0.00 C ATOM 615 CD GLN A 41 0.884 8.012 9.080 1.00 0.00 C ATOM 616 OE1 GLN A 41 2.058 8.343 8.934 1.00 0.00 O ATOM 617 NE2 GLN A 41 0.575 6.829 9.600 1.00 0.00 N ATOM 0 H GLN A 41 -1.759 7.923 5.234 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.620 9.544 7.496 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -0.819 7.572 7.100 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.188 8.904 6.568 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.032 9.967 8.752 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -1.125 8.768 9.298 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.403 6.563 9.717 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.316 6.187 9.882 1.00 0.00 H new ATOM 626 N TYR A 42 -1.534 10.945 4.828 1.00 0.00 N ATOM 627 CA TYR A 42 -0.967 12.084 4.144 1.00 0.00 C ATOM 628 C TYR A 42 -1.872 12.573 3.013 1.00 0.00 C ATOM 629 O TYR A 42 -2.695 11.804 2.518 1.00 0.00 O ATOM 630 CB TYR A 42 0.384 11.668 3.548 1.00 0.00 C ATOM 631 CG TYR A 42 1.363 11.110 4.554 1.00 0.00 C ATOM 632 CD1 TYR A 42 2.124 11.970 5.364 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.442 9.722 4.741 1.00 0.00 C ATOM 634 CE1 TYR A 42 2.985 11.438 6.339 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.344 9.176 5.667 1.00 0.00 C ATOM 636 CZ TYR A 42 3.087 10.038 6.505 1.00 0.00 C ATOM 637 OH TYR A 42 3.816 9.524 7.533 1.00 0.00 O ATOM 0 H TYR A 42 -1.967 10.275 4.192 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.853 12.896 4.862 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.211 10.921 2.774 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.835 12.533 3.061 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.047 13.040 5.237 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.803 9.068 4.167 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.569 12.099 6.962 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.469 8.106 5.739 1.00 0.00 H new ATOM 0 HH TYR A 42 3.322 8.786 7.947 1.00 0.00 H new ATOM 647 N PRO A 43 -1.707 13.825 2.548 1.00 0.00 N ATOM 648 CA PRO A 43 -2.306 14.255 1.292 1.00 0.00 C ATOM 649 C PRO A 43 -1.573 13.479 0.187 1.00 0.00 C ATOM 650 O PRO A 43 -0.346 13.425 0.195 1.00 0.00 O ATOM 651 CB PRO A 43 -2.081 15.769 1.231 1.00 0.00 C ATOM 652 CG PRO A 43 -0.838 15.999 2.094 1.00 0.00 C ATOM 653 CD PRO A 43 -0.899 14.883 3.141 1.00 0.00 C ATOM 0 HA PRO A 43 -3.373 14.061 1.185 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.923 16.107 0.207 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.941 16.315 1.618 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.075 15.940 1.502 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.853 16.984 2.560 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.100 14.522 3.386 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.344 15.242 4.069 1.00 0.00 H new ATOM 661 N LYS A 44 -2.297 12.874 -0.765 1.00 0.00 N ATOM 662 CA LYS A 44 -1.727 11.889 -1.695 1.00 0.00 C ATOM 663 C LYS A 44 -0.446 12.346 -2.389 1.00 0.00 C ATOM 664 O LYS A 44 0.512 11.577 -2.450 1.00 0.00 O ATOM 665 CB LYS A 44 -2.769 11.440 -2.737 1.00 0.00 C ATOM 666 CG LYS A 44 -3.749 10.345 -2.281 1.00 0.00 C ATOM 667 CD LYS A 44 -4.793 10.758 -1.226 1.00 0.00 C ATOM 668 CE LYS A 44 -4.313 10.605 0.220 1.00 0.00 C ATOM 669 NZ LYS A 44 -4.144 9.198 0.618 1.00 0.00 N ATOM 0 H LYS A 44 -3.290 13.053 -0.912 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.445 11.040 -1.072 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.346 12.312 -3.044 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.240 11.082 -3.620 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.278 9.973 -3.158 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.170 9.513 -1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.075 11.797 -1.396 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.692 10.157 -1.365 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.365 11.129 0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.029 11.084 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.707 9.154 1.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.073 8.731 0.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.533 8.714 -0.070 1.00 0.00 H new ATOM 683 N GLY A 45 -0.391 13.604 -2.837 1.00 0.00 N ATOM 684 CA GLY A 45 0.761 14.162 -3.538 1.00 0.00 C ATOM 685 C GLY A 45 2.040 14.178 -2.697 1.00 0.00 C ATOM 686 O GLY A 45 3.116 14.396 -3.250 1.00 0.00 O ATOM 0 H GLY A 45 -1.156 14.268 -2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.939 13.584 -4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.528 15.180 -3.850 1.00 0.00 H new ATOM 690 N ARG A 46 1.955 13.926 -1.383 1.00 0.00 N ATOM 691 CA ARG A 46 3.106 13.758 -0.514 1.00 0.00 C ATOM 692 C ARG A 46 3.909 12.498 -0.848 1.00 0.00 C ATOM 693 O ARG A 46 5.071 12.395 -0.450 1.00 0.00 O ATOM 694 CB ARG A 46 2.591 13.735 0.934 1.00 0.00 C ATOM 695 CG ARG A 46 3.677 14.041 1.960 1.00 0.00 C ATOM 696 CD ARG A 46 4.299 12.815 2.615 1.00 0.00 C ATOM 697 NE ARG A 46 5.674 13.108 3.034 1.00 0.00 N ATOM 698 CZ ARG A 46 6.108 13.576 4.204 1.00 0.00 C ATOM 699 NH1 ARG A 46 5.291 13.958 5.180 1.00 0.00 N ATOM 700 NH2 ARG A 46 7.416 13.642 4.400 1.00 0.00 N ATOM 0 H ARG A 46 1.064 13.833 -0.895 1.00 0.00 H new ATOM 0 HA ARG A 46 3.799 14.587 -0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.786 14.462 1.038 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.165 12.754 1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.465 14.615 1.474 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.254 14.676 2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.705 12.513 3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.294 11.978 1.916 1.00 0.00 H new ATOM 0 HE ARG A 46 6.395 12.929 2.335 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.281 13.900 5.052 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.674 14.309 6.058 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.057 13.340 3.667 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.782 13.995 5.284 1.00 0.00 H new ATOM 714 N SER A 47 3.317 11.526 -1.555 1.00 0.00 N ATOM 715 CA SER A 47 3.976 10.279 -1.859 1.00 0.00 C ATOM 716 C SER A 47 3.579 9.746 -3.227 1.00 0.00 C ATOM 717 O SER A 47 2.412 9.722 -3.625 1.00 0.00 O ATOM 718 CB SER A 47 3.727 9.302 -0.712 1.00 0.00 C ATOM 719 OG SER A 47 3.935 7.956 -1.086 1.00 0.00 O ATOM 0 H SER A 47 2.369 11.596 -1.925 1.00 0.00 H new ATOM 0 HA SER A 47 5.052 10.433 -1.935 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.386 9.549 0.120 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.704 9.421 -0.354 1.00 0.00 H new ATOM 0 HG SER A 47 4.811 7.658 -0.762 1.00 0.00 H new ATOM 725 N VAL A 48 4.602 9.276 -3.935 1.00 0.00 N ATOM 726 CA VAL A 48 4.502 8.719 -5.266 1.00 0.00 C ATOM 727 C VAL A 48 3.780 7.378 -5.182 1.00 0.00 C ATOM 728 O VAL A 48 2.769 7.173 -5.850 1.00 0.00 O ATOM 729 CB VAL A 48 5.891 8.580 -5.925 1.00 0.00 C ATOM 730 CG1 VAL A 48 5.692 8.243 -7.408 1.00 0.00 C ATOM 731 CG2 VAL A 48 6.744 9.854 -5.795 1.00 0.00 C ATOM 0 H VAL A 48 5.557 9.276 -3.577 1.00 0.00 H new ATOM 0 HA VAL A 48 3.929 9.395 -5.901 1.00 0.00 H new ATOM 0 HB VAL A 48 6.431 7.787 -5.408 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.664 8.141 -7.891 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.142 7.306 -7.498 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.129 9.042 -7.890 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.709 9.696 -6.277 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.230 10.687 -6.275 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.898 10.083 -4.740 1.00 0.00 H new ATOM 741 N VAL A 49 4.278 6.471 -4.336 1.00 0.00 N ATOM 742 CA VAL A 49 3.697 5.149 -4.172 1.00 0.00 C ATOM 743 C VAL A 49 2.254 5.263 -3.666 1.00 0.00 C ATOM 744 O VAL A 49 1.387 4.530 -4.135 1.00 0.00 O ATOM 745 CB VAL A 49 4.581 4.280 -3.256 1.00 0.00 C ATOM 746 CG1 VAL A 49 6.050 4.254 -3.708 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.581 4.764 -1.807 1.00 0.00 C ATOM 0 H VAL A 49 5.095 6.639 -3.749 1.00 0.00 H new ATOM 0 HA VAL A 49 3.659 4.648 -5.139 1.00 0.00 H new ATOM 0 HB VAL A 49 4.141 3.285 -3.325 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.629 3.628 -3.029 1.00 0.00 H new ATOM 0 HG12 VAL A 49 6.113 3.848 -4.718 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.452 5.267 -3.698 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.220 4.116 -1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.959 5.786 -1.765 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.565 4.737 -1.414 1.00 0.00 H new ATOM 757 N CYS A 50 1.979 6.217 -2.764 1.00 0.00 N ATOM 758 CA CYS A 50 0.646 6.474 -2.241 1.00 0.00 C ATOM 759 C CYS A 50 -0.258 7.008 -3.363 1.00 0.00 C ATOM 760 O CYS A 50 -1.423 6.622 -3.463 1.00 0.00 O ATOM 761 CB CYS A 50 0.757 7.511 -1.122 1.00 0.00 C ATOM 762 SG CYS A 50 -0.768 8.263 -0.504 1.00 0.00 S ATOM 0 H CYS A 50 2.692 6.835 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 50 0.211 5.553 -1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.262 7.039 -0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.406 8.313 -1.474 1.00 0.00 H new ATOM 764 N SER A 51 0.292 7.844 -4.254 1.00 0.00 N ATOM 765 CA SER A 51 -0.412 8.300 -5.441 1.00 0.00 C ATOM 766 C SER A 51 -0.706 7.137 -6.398 1.00 0.00 C ATOM 767 O SER A 51 -1.647 7.234 -7.184 1.00 0.00 O ATOM 768 CB SER A 51 0.374 9.417 -6.140 1.00 0.00 C ATOM 769 OG SER A 51 0.585 10.511 -5.266 1.00 0.00 O ATOM 0 H SER A 51 1.237 8.218 -4.165 1.00 0.00 H new ATOM 0 HA SER A 51 -1.372 8.710 -5.128 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.334 9.031 -6.484 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.170 9.752 -7.023 1.00 0.00 H new ATOM 0 HG SER A 51 1.436 10.393 -4.794 1.00 0.00 H new ATOM 775 N GLY A 52 0.027 6.014 -6.301 1.00 0.00 N ATOM 776 CA GLY A 52 -0.334 4.783 -7.008 1.00 0.00 C ATOM 777 C GLY A 52 -1.419 3.998 -6.284 1.00 0.00 C ATOM 778 O GLY A 52 -2.138 3.192 -6.874 1.00 0.00 O ATOM 0 H GLY A 52 0.874 5.938 -5.737 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.677 5.031 -8.013 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.552 4.157 -7.119 1.00 0.00 H new ATOM 782 N PHE A 53 -1.525 4.221 -4.983 1.00 0.00 N ATOM 783 CA PHE A 53 -2.276 3.417 -4.071 1.00 0.00 C ATOM 784 C PHE A 53 -3.739 3.710 -4.065 1.00 0.00 C ATOM 785 O PHE A 53 -4.554 2.808 -4.165 1.00 0.00 O ATOM 786 CB PHE A 53 -1.692 3.662 -2.693 1.00 0.00 C ATOM 787 CG PHE A 53 -1.422 2.339 -2.122 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.356 1.640 -2.691 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.324 1.739 -1.244 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.182 0.301 -2.373 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.106 0.412 -0.883 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.047 -0.295 -1.447 1.00 0.00 C ATOM 0 H PHE A 53 -1.063 5.008 -4.527 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.197 2.375 -4.382 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.778 4.252 -2.757 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.389 4.221 -2.068 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.324 2.135 -3.369 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.168 2.288 -0.855 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.609 -0.273 -2.833 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.757 -0.068 -0.167 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.889 -1.325 -1.164 1.00 0.00 H new ATOM 802 N GLU A 54 -4.070 4.983 -3.951 1.00 0.00 N ATOM 803 CA GLU A 54 -5.453 5.408 -4.016 1.00 0.00 C ATOM 804 C GLU A 54 -6.050 5.095 -5.400 1.00 0.00 C ATOM 805 O GLU A 54 -7.264 4.943 -5.506 1.00 0.00 O ATOM 806 CB GLU A 54 -5.547 6.855 -3.524 1.00 0.00 C ATOM 807 CG GLU A 54 -5.295 6.874 -1.996 1.00 0.00 C ATOM 808 CD GLU A 54 -6.574 6.771 -1.159 1.00 0.00 C ATOM 809 OE1 GLU A 54 -7.485 6.017 -1.569 1.00 0.00 O ATOM 810 OE2 GLU A 54 -6.613 7.462 -0.115 1.00 0.00 O ATOM 0 H GLU A 54 -3.399 5.739 -3.813 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.094 4.840 -3.341 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.813 7.477 -4.036 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.530 7.269 -3.751 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.634 6.048 -1.736 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.773 7.795 -1.734 1.00 0.00 H new