USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=10 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 15 GLN : amide:sc= 0.703 K(o=1.3,f=-4.3) USER MOD Set 1.2: A 19 GLN : amide:sc= 0.605 K(o=1.3,f=-2.6!) USER MOD Set 2.1: A 8 GLN : amide:sc= -0.469 X(o=0.56,f=0.72) USER MOD Set 2.2: A 12 CYS SG : rot 61:sc= 1.03 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0.214 K(o=0.21,f=-1.8) USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 0.757 (180deg=0.751) USER MOD Single : A 21 ASN : amide:sc= 1.18 K(o=1.2,f=-0.11) 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 173:sc= -0.0336 (180deg=-0.148) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0237 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 1.53 K(o=1.5,f=-0.17) USER MOD Single : A 33 GLN : amide:sc= -1.95 K(o=-1.9,f=-5.2!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.559 K(o=0.56,f=-0.032) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 171:sc= 0.126 (180deg=0.089) USER MOD Single : A 47 SER OG : rot 118:sc= 1.36 USER MOD Single : A 51 SER OG : rot 89:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.246 10.376 1.303 1.00 0.00 N ATOM 74 CA ASP A 5 8.016 9.770 0.839 1.00 0.00 C ATOM 75 C ASP A 5 7.757 8.672 1.886 1.00 0.00 C ATOM 76 O ASP A 5 8.579 7.760 1.979 1.00 0.00 O ATOM 77 CB ASP A 5 8.260 9.210 -0.572 1.00 0.00 C ATOM 78 CG ASP A 5 7.076 8.444 -1.150 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.374 7.726 -0.397 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.861 8.571 -2.374 1.00 0.00 O ATOM 0 HA ASP A 5 7.161 10.441 0.754 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.507 10.034 -1.241 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.127 8.551 -0.545 1.00 0.00 H new ATOM 85 N PRO A 6 6.713 8.753 2.730 1.00 0.00 N ATOM 86 CA PRO A 6 6.535 7.870 3.884 1.00 0.00 C ATOM 87 C PRO A 6 6.275 6.425 3.470 1.00 0.00 C ATOM 88 O PRO A 6 6.690 5.480 4.143 1.00 0.00 O ATOM 89 CB PRO A 6 5.306 8.396 4.634 1.00 0.00 C ATOM 90 CG PRO A 6 5.113 9.803 4.084 1.00 0.00 C ATOM 91 CD PRO A 6 5.593 9.662 2.652 1.00 0.00 C ATOM 0 HA PRO A 6 7.440 7.871 4.491 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.430 7.773 4.452 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.471 8.408 5.711 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.071 10.119 4.134 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.696 10.539 4.637 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.807 9.268 2.008 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.892 10.625 2.238 1.00 0.00 H new ATOM 99 N CYS A 7 5.542 6.274 2.364 1.00 0.00 N ATOM 100 CA CYS A 7 4.965 5.027 1.947 1.00 0.00 C ATOM 101 C CYS A 7 5.824 4.266 0.959 1.00 0.00 C ATOM 102 O CYS A 7 5.607 3.071 0.768 1.00 0.00 O ATOM 103 CB CYS A 7 3.577 5.320 1.394 1.00 0.00 C ATOM 104 SG CYS A 7 2.433 5.966 2.650 1.00 0.00 S ATOM 0 H CYS A 7 5.338 7.045 1.729 1.00 0.00 H new ATOM 0 HA CYS A 7 4.897 4.363 2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.661 6.042 0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.162 4.407 0.968 1.00 0.00 H new ATOM 106 N GLN A 8 6.831 4.924 0.385 1.00 0.00 N ATOM 107 CA GLN A 8 7.849 4.329 -0.447 1.00 0.00 C ATOM 108 C GLN A 8 8.493 3.118 0.234 1.00 0.00 C ATOM 109 O GLN A 8 8.792 2.112 -0.412 1.00 0.00 O ATOM 110 CB GLN A 8 8.817 5.471 -0.781 1.00 0.00 C ATOM 111 CG GLN A 8 10.099 4.982 -1.424 1.00 0.00 C ATOM 112 CD GLN A 8 11.213 4.682 -0.428 1.00 0.00 C ATOM 113 OE1 GLN A 8 11.793 5.580 0.168 1.00 0.00 O ATOM 114 NE2 GLN A 8 11.514 3.407 -0.234 1.00 0.00 N ATOM 0 H GLN A 8 6.955 5.930 0.499 1.00 0.00 H new ATOM 0 HA GLN A 8 7.451 3.908 -1.370 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.324 6.175 -1.452 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.058 6.016 0.132 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.885 4.080 -1.998 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.449 5.734 -2.131 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.013 2.681 -0.746 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.247 3.151 0.427 1.00 0.00 H new ATOM 123 N LYS A 9 8.673 3.223 1.546 1.00 0.00 N ATOM 124 CA LYS A 9 9.107 2.149 2.423 1.00 0.00 C ATOM 125 C LYS A 9 8.148 0.964 2.314 1.00 0.00 C ATOM 126 O LYS A 9 8.551 -0.130 1.933 1.00 0.00 O ATOM 127 CB LYS A 9 9.206 2.685 3.859 1.00 0.00 C ATOM 128 CG LYS A 9 9.828 1.654 4.811 1.00 0.00 C ATOM 129 CD LYS A 9 9.932 2.216 6.233 1.00 0.00 C ATOM 130 CE LYS A 9 10.479 1.140 7.175 1.00 0.00 C ATOM 131 NZ LYS A 9 10.563 1.630 8.561 1.00 0.00 N ATOM 0 H LYS A 9 8.513 4.098 2.046 1.00 0.00 H new ATOM 0 HA LYS A 9 10.093 1.791 2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.806 3.595 3.867 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.212 2.955 4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.223 0.747 4.817 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.819 1.374 4.453 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.586 3.088 6.243 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.952 2.549 6.575 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.836 0.260 7.137 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.467 0.827 6.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.937 0.877 9.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.196 2.454 8.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.616 1.905 8.890 1.00 0.00 H new ATOM 145 N GLN A 10 6.867 1.191 2.611 1.00 0.00 N ATOM 146 CA GLN A 10 5.852 0.144 2.628 1.00 0.00 C ATOM 147 C GLN A 10 5.687 -0.477 1.234 1.00 0.00 C ATOM 148 O GLN A 10 5.545 -1.690 1.134 1.00 0.00 O ATOM 149 CB GLN A 10 4.520 0.665 3.198 1.00 0.00 C ATOM 150 CG GLN A 10 4.531 0.809 4.733 1.00 0.00 C ATOM 151 CD GLN A 10 5.585 1.795 5.232 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.612 1.408 5.771 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.378 3.082 4.987 1.00 0.00 N ATOM 0 H GLN A 10 6.505 2.115 2.848 1.00 0.00 H new ATOM 0 HA GLN A 10 6.188 -0.649 3.296 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.295 1.633 2.750 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.718 -0.014 2.909 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.547 1.137 5.069 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.713 -0.167 5.183 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.514 3.383 4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.083 3.771 5.249 1.00 0.00 H new ATOM 162 N ALA A 11 5.784 0.324 0.165 1.00 0.00 N ATOM 163 CA ALA A 11 5.803 -0.139 -1.219 1.00 0.00 C ATOM 164 C ALA A 11 6.950 -1.120 -1.485 1.00 0.00 C ATOM 165 O ALA A 11 6.751 -2.109 -2.188 1.00 0.00 O ATOM 166 CB ALA A 11 5.889 1.055 -2.168 1.00 0.00 C ATOM 0 H ALA A 11 5.853 1.338 0.247 1.00 0.00 H new ATOM 0 HA ALA A 11 4.873 -0.678 -1.399 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.903 0.700 -3.199 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.025 1.702 -2.018 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.801 1.616 -1.965 1.00 0.00 H new ATOM 172 N CYS A 12 8.132 -0.888 -0.906 1.00 0.00 N ATOM 173 CA CYS A 12 9.228 -1.848 -0.984 1.00 0.00 C ATOM 174 C CYS A 12 8.833 -3.174 -0.333 1.00 0.00 C ATOM 175 O CYS A 12 9.094 -4.246 -0.884 1.00 0.00 O ATOM 176 CB CYS A 12 10.494 -1.294 -0.322 1.00 0.00 C ATOM 177 SG CYS A 12 11.065 0.173 -1.220 1.00 0.00 S ATOM 0 H CYS A 12 8.351 -0.042 -0.379 1.00 0.00 H new ATOM 0 HA CYS A 12 9.440 -2.024 -2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.290 -1.038 0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.275 -2.055 -0.316 1.00 0.00 H new ATOM 0 HG CYS A 12 10.145 1.090 -1.182 1.00 0.00 H new ATOM 182 N GLU A 13 8.176 -3.104 0.830 1.00 0.00 N ATOM 183 CA GLU A 13 7.718 -4.283 1.547 1.00 0.00 C ATOM 184 C GLU A 13 6.672 -5.070 0.761 1.00 0.00 C ATOM 185 O GLU A 13 6.554 -6.267 1.000 1.00 0.00 O ATOM 186 CB GLU A 13 7.180 -3.948 2.949 1.00 0.00 C ATOM 187 CG GLU A 13 8.124 -3.099 3.805 1.00 0.00 C ATOM 188 CD GLU A 13 9.555 -3.641 3.833 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.728 -4.789 4.296 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.454 -2.912 3.359 1.00 0.00 O ATOM 0 H GLU A 13 7.950 -2.225 1.295 1.00 0.00 H new ATOM 0 HA GLU A 13 8.600 -4.912 1.666 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.232 -3.421 2.844 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.970 -4.879 3.476 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.135 -2.079 3.421 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.739 -3.052 4.824 1.00 0.00 H new ATOM 197 N ILE A 14 5.953 -4.469 -0.197 1.00 0.00 N ATOM 198 CA ILE A 14 5.075 -5.201 -1.096 1.00 0.00 C ATOM 199 C ILE A 14 5.892 -6.204 -1.887 1.00 0.00 C ATOM 200 O ILE A 14 5.571 -7.392 -1.911 1.00 0.00 O ATOM 201 CB ILE A 14 4.336 -4.265 -2.061 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.617 -3.116 -1.364 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.365 -5.045 -2.956 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.440 -3.519 -0.507 1.00 0.00 C ATOM 0 H ILE A 14 5.969 -3.463 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 14 4.326 -5.713 -0.492 1.00 0.00 H new ATOM 0 HB ILE A 14 5.108 -3.813 -2.684 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.335 -2.584 -0.740 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.271 -2.413 -2.121 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.856 -4.355 -3.629 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.919 -5.779 -3.541 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.629 -5.556 -2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.998 -2.631 -0.056 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.695 -4.021 -1.124 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.777 -4.196 0.278 1.00 0.00 H new ATOM 216 N GLN A 15 6.944 -5.700 -2.540 1.00 0.00 N ATOM 217 CA GLN A 15 7.803 -6.512 -3.369 1.00 0.00 C ATOM 218 C GLN A 15 8.438 -7.575 -2.496 1.00 0.00 C ATOM 219 O GLN A 15 8.308 -8.761 -2.776 1.00 0.00 O ATOM 220 CB GLN A 15 8.849 -5.656 -4.102 1.00 0.00 C ATOM 221 CG GLN A 15 8.318 -5.120 -5.442 1.00 0.00 C ATOM 222 CD GLN A 15 8.101 -6.215 -6.497 1.00 0.00 C ATOM 223 OE1 GLN A 15 8.293 -7.405 -6.255 1.00 0.00 O ATOM 224 NE2 GLN A 15 7.688 -5.833 -7.696 1.00 0.00 N ATOM 0 H GLN A 15 7.213 -4.717 -2.501 1.00 0.00 H new ATOM 0 HA GLN A 15 7.218 -6.996 -4.151 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.142 -4.820 -3.467 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.745 -6.251 -4.279 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.375 -4.601 -5.269 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.020 -4.383 -5.833 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.531 -4.844 -7.890 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.527 -6.528 -8.425 1.00 0.00 H new ATOM 233 N LYS A 16 9.061 -7.182 -1.388 1.00 0.00 N ATOM 234 CA LYS A 16 9.785 -8.147 -0.583 1.00 0.00 C ATOM 235 C LYS A 16 8.835 -9.138 0.085 1.00 0.00 C ATOM 236 O LYS A 16 9.216 -10.296 0.240 1.00 0.00 O ATOM 237 CB LYS A 16 10.621 -7.396 0.460 1.00 0.00 C ATOM 238 CG LYS A 16 11.689 -6.478 -0.170 1.00 0.00 C ATOM 239 CD LYS A 16 11.963 -5.238 0.690 1.00 0.00 C ATOM 240 CE LYS A 16 12.564 -5.619 2.044 1.00 0.00 C ATOM 241 NZ LYS A 16 12.943 -4.426 2.824 1.00 0.00 N ATOM 0 H LYS A 16 9.077 -6.224 -1.037 1.00 0.00 H new ATOM 0 HA LYS A 16 10.445 -8.727 -1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.959 -6.797 1.086 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.110 -8.118 1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.615 -7.038 -0.304 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.359 -6.166 -1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.645 -4.571 0.162 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.035 -4.688 0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.844 -6.210 2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.441 -6.247 1.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.393 -4.722 3.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.610 -3.849 2.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.093 -3.865 3.036 1.00 0.00 H new ATOM 255 N CYS A 17 7.599 -8.739 0.419 1.00 0.00 N ATOM 256 CA CYS A 17 6.567 -9.681 0.825 1.00 0.00 C ATOM 257 C CYS A 17 6.365 -10.686 -0.297 1.00 0.00 C ATOM 258 O CYS A 17 6.335 -11.884 -0.035 1.00 0.00 O ATOM 259 CB CYS A 17 5.245 -8.973 1.137 1.00 0.00 C ATOM 260 SG CYS A 17 3.819 -10.077 1.368 1.00 0.00 S ATOM 0 H CYS A 17 7.297 -7.765 0.413 1.00 0.00 H new ATOM 0 HA CYS A 17 6.888 -10.184 1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.374 -8.377 2.040 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.021 -8.280 0.326 1.00 0.00 H new ATOM 262 N LEU A 18 6.227 -10.209 -1.535 1.00 0.00 N ATOM 263 CA LEU A 18 6.048 -11.055 -2.698 1.00 0.00 C ATOM 264 C LEU A 18 7.215 -12.032 -2.830 1.00 0.00 C ATOM 265 O LEU A 18 6.974 -13.224 -3.013 1.00 0.00 O ATOM 266 CB LEU A 18 5.848 -10.193 -3.965 1.00 0.00 C ATOM 267 CG LEU A 18 4.435 -10.375 -4.539 1.00 0.00 C ATOM 268 CD1 LEU A 18 3.503 -9.297 -3.981 1.00 0.00 C ATOM 269 CD2 LEU A 18 4.431 -10.242 -6.069 1.00 0.00 C ATOM 0 H LEU A 18 6.238 -9.212 -1.752 1.00 0.00 H new ATOM 0 HA LEU A 18 5.145 -11.653 -2.574 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.014 -9.143 -3.724 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.588 -10.468 -4.717 1.00 0.00 H new ATOM 0 HG LEU A 18 4.097 -11.372 -4.256 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.503 -9.432 -4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.463 -9.378 -2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.879 -8.312 -4.258 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.416 -10.376 -6.443 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.793 -9.253 -6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.081 -11.003 -6.502 1.00 0.00 H new ATOM 281 N GLN A 19 8.459 -11.563 -2.707 1.00 0.00 N ATOM 282 CA GLN A 19 9.648 -12.406 -2.689 1.00 0.00 C ATOM 283 C GLN A 19 9.575 -13.442 -1.564 1.00 0.00 C ATOM 284 O GLN A 19 9.801 -14.623 -1.817 1.00 0.00 O ATOM 285 CB GLN A 19 10.929 -11.554 -2.665 1.00 0.00 C ATOM 286 CG GLN A 19 11.318 -10.921 -4.023 1.00 0.00 C ATOM 287 CD GLN A 19 10.600 -9.617 -4.408 1.00 0.00 C ATOM 288 OE1 GLN A 19 11.057 -8.545 -4.028 1.00 0.00 O ATOM 289 NE2 GLN A 19 9.514 -9.652 -5.187 1.00 0.00 N ATOM 0 H GLN A 19 8.668 -10.569 -2.616 1.00 0.00 H new ATOM 0 HA GLN A 19 9.687 -12.978 -3.616 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.804 -10.757 -1.932 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.755 -12.176 -2.321 1.00 0.00 H new ATOM 0 HG2 GLN A 19 12.391 -10.729 -4.014 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.132 -11.656 -4.806 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.139 -10.548 -5.500 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.060 -8.783 -5.469 1.00 0.00 H new ATOM 298 N ALA A 20 9.171 -13.034 -0.358 1.00 0.00 N ATOM 299 CA ALA A 20 8.956 -13.929 0.770 1.00 0.00 C ATOM 300 C ALA A 20 7.779 -14.902 0.567 1.00 0.00 C ATOM 301 O ALA A 20 7.657 -15.852 1.336 1.00 0.00 O ATOM 302 CB ALA A 20 8.763 -13.095 2.042 1.00 0.00 C ATOM 0 H ALA A 20 8.983 -12.056 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 20 9.842 -14.558 0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.601 -13.759 2.891 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.652 -12.490 2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.898 -12.443 1.922 1.00 0.00 H new ATOM 308 N ASN A 21 6.920 -14.694 -0.443 1.00 0.00 N ATOM 309 CA ASN A 21 5.683 -15.445 -0.648 1.00 0.00 C ATOM 310 C ASN A 21 5.616 -16.087 -2.037 1.00 0.00 C ATOM 311 O ASN A 21 4.570 -16.623 -2.390 1.00 0.00 O ATOM 312 CB ASN A 21 4.478 -14.541 -0.356 1.00 0.00 C ATOM 313 CG ASN A 21 4.283 -14.385 1.148 1.00 0.00 C ATOM 314 OD1 ASN A 21 3.664 -15.220 1.793 1.00 0.00 O ATOM 315 ND2 ASN A 21 4.823 -13.331 1.737 1.00 0.00 N ATOM 0 H ASN A 21 7.075 -13.980 -1.155 1.00 0.00 H new ATOM 0 HA ASN A 21 5.662 -16.278 0.054 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.630 -13.563 -0.813 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.580 -14.966 -0.804 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.727 -13.205 2.745 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.336 -12.645 1.184 1.00 0.00 H new ATOM 322 N SER A 22 6.701 -16.066 -2.830 1.00 0.00 N ATOM 323 CA SER A 22 6.744 -16.657 -4.171 1.00 0.00 C ATOM 324 C SER A 22 5.682 -16.034 -5.076 1.00 0.00 C ATOM 325 O SER A 22 5.017 -16.701 -5.866 1.00 0.00 O ATOM 326 CB SER A 22 6.632 -18.179 -4.119 1.00 0.00 C ATOM 327 OG SER A 22 7.579 -18.708 -3.212 1.00 0.00 O ATOM 0 H SER A 22 7.581 -15.632 -2.551 1.00 0.00 H new ATOM 0 HA SER A 22 7.717 -16.430 -4.606 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.626 -18.467 -3.814 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.796 -18.597 -5.112 1.00 0.00 H new ATOM 0 HG SER A 22 7.497 -19.684 -3.186 1.00 0.00 H new ATOM 333 N TYR A 23 5.539 -14.720 -4.925 1.00 0.00 N ATOM 334 CA TYR A 23 4.799 -13.806 -5.764 1.00 0.00 C ATOM 335 C TYR A 23 3.284 -13.931 -5.657 1.00 0.00 C ATOM 336 O TYR A 23 2.535 -13.332 -6.428 1.00 0.00 O ATOM 337 CB TYR A 23 5.408 -13.833 -7.169 1.00 0.00 C ATOM 338 CG TYR A 23 6.928 -13.720 -7.153 1.00 0.00 C ATOM 339 CD1 TYR A 23 7.549 -12.886 -6.211 1.00 0.00 C ATOM 340 CD2 TYR A 23 7.731 -14.540 -7.967 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.930 -12.811 -6.095 1.00 0.00 C ATOM 342 CE2 TYR A 23 9.134 -14.507 -7.836 1.00 0.00 C ATOM 343 CZ TYR A 23 9.745 -13.624 -6.909 1.00 0.00 C ATOM 344 OH TYR A 23 11.099 -13.586 -6.760 1.00 0.00 O ATOM 0 H TYR A 23 5.979 -14.235 -4.143 1.00 0.00 H new ATOM 0 HA TYR A 23 4.916 -12.788 -5.394 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.122 -14.759 -7.667 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.993 -13.014 -7.756 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.935 -12.285 -5.557 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.272 -15.195 -8.693 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.378 -12.133 -5.384 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.746 -15.157 -8.444 1.00 0.00 H new ATOM 0 HH TYR A 23 11.515 -14.206 -7.395 1.00 0.00 H new ATOM 354 N MET A 24 2.843 -14.638 -4.619 1.00 0.00 N ATOM 355 CA MET A 24 1.465 -14.729 -4.202 1.00 0.00 C ATOM 356 C MET A 24 1.019 -13.396 -3.604 1.00 0.00 C ATOM 357 O MET A 24 0.998 -13.217 -2.387 1.00 0.00 O ATOM 358 CB MET A 24 1.282 -15.909 -3.235 1.00 0.00 C ATOM 359 CG MET A 24 1.695 -17.228 -3.893 1.00 0.00 C ATOM 360 SD MET A 24 1.112 -18.715 -3.033 1.00 0.00 S ATOM 361 CE MET A 24 2.270 -18.750 -1.639 1.00 0.00 C ATOM 0 H MET A 24 3.471 -15.182 -4.027 1.00 0.00 H new ATOM 0 HA MET A 24 0.825 -14.926 -5.062 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.878 -15.744 -2.338 1.00 0.00 H new ATOM 0 HB3 MET A 24 0.240 -15.967 -2.919 1.00 0.00 H new ATOM 0 HG2 MET A 24 1.317 -17.243 -4.915 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.783 -17.263 -3.955 1.00 0.00 H new ATOM 0 HE1 MET A 24 1.975 -19.533 -0.940 1.00 0.00 H new ATOM 0 HE2 MET A 24 3.276 -18.952 -2.007 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.257 -17.786 -1.131 1.00 0.00 H new ATOM 371 N GLU A 25 0.610 -12.461 -4.467 1.00 0.00 N ATOM 372 CA GLU A 25 0.002 -11.200 -4.064 1.00 0.00 C ATOM 373 C GLU A 25 -1.211 -11.421 -3.146 1.00 0.00 C ATOM 374 O GLU A 25 -1.530 -10.544 -2.349 1.00 0.00 O ATOM 375 CB GLU A 25 -0.397 -10.400 -5.315 1.00 0.00 C ATOM 376 CG GLU A 25 -0.438 -8.898 -5.017 1.00 0.00 C ATOM 377 CD GLU A 25 -1.352 -8.137 -5.977 1.00 0.00 C ATOM 378 OE1 GLU A 25 -0.928 -7.941 -7.136 1.00 0.00 O ATOM 379 OE2 GLU A 25 -2.460 -7.768 -5.524 1.00 0.00 O ATOM 0 H GLU A 25 0.695 -12.565 -5.478 1.00 0.00 H new ATOM 0 HA GLU A 25 0.735 -10.632 -3.491 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.314 -10.596 -6.118 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.374 -10.731 -5.666 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.781 -8.743 -3.994 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.571 -8.490 -5.081 1.00 0.00 H new ATOM 386 N SER A 26 -1.848 -12.596 -3.200 1.00 0.00 N ATOM 387 CA SER A 26 -2.875 -13.057 -2.275 1.00 0.00 C ATOM 388 C SER A 26 -2.420 -12.974 -0.813 1.00 0.00 C ATOM 389 O SER A 26 -3.191 -12.561 0.048 1.00 0.00 O ATOM 390 CB SER A 26 -3.219 -14.507 -2.633 1.00 0.00 C ATOM 391 OG SER A 26 -3.391 -14.653 -4.032 1.00 0.00 O ATOM 0 H SER A 26 -1.647 -13.281 -3.928 1.00 0.00 H new ATOM 0 HA SER A 26 -3.748 -12.411 -2.370 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.425 -15.169 -2.289 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.131 -14.807 -2.117 1.00 0.00 H new ATOM 0 HG SER A 26 -3.608 -15.586 -4.239 1.00 0.00 H new ATOM 397 N LYS A 27 -1.162 -13.335 -0.530 1.00 0.00 N ATOM 398 CA LYS A 27 -0.547 -13.205 0.782 1.00 0.00 C ATOM 399 C LYS A 27 -0.309 -11.723 1.070 1.00 0.00 C ATOM 400 O LYS A 27 -0.658 -11.208 2.132 1.00 0.00 O ATOM 401 CB LYS A 27 0.784 -13.980 0.820 1.00 0.00 C ATOM 402 CG LYS A 27 0.662 -15.489 0.523 1.00 0.00 C ATOM 403 CD LYS A 27 0.453 -16.317 1.792 1.00 0.00 C ATOM 404 CE LYS A 27 0.228 -17.784 1.421 1.00 0.00 C ATOM 405 NZ LYS A 27 0.050 -18.623 2.618 1.00 0.00 N ATOM 0 H LYS A 27 -0.535 -13.734 -1.229 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.207 -13.622 1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.468 -13.536 0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.234 -13.853 1.804 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.172 -15.656 -0.158 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.563 -15.831 0.014 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.322 -16.226 2.444 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.404 -15.937 2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.652 -17.868 0.783 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.077 -18.148 0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.100 -19.611 2.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.900 -18.561 3.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.775 -18.290 3.156 1.00 0.00 H new ATOM 419 N CYS A 28 0.269 -11.021 0.090 1.00 0.00 N ATOM 420 CA CYS A 28 0.694 -9.641 0.204 1.00 0.00 C ATOM 421 C CYS A 28 -0.473 -8.647 0.216 1.00 0.00 C ATOM 422 O CYS A 28 -0.238 -7.456 0.392 1.00 0.00 O ATOM 423 CB CYS A 28 1.766 -9.439 -0.863 1.00 0.00 C ATOM 424 SG CYS A 28 3.164 -10.554 -0.522 1.00 0.00 S ATOM 0 H CYS A 28 0.455 -11.420 -0.830 1.00 0.00 H new ATOM 0 HA CYS A 28 1.138 -9.424 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.355 -9.643 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.104 -8.403 -0.865 1.00 0.00 H new ATOM 426 N GLN A 29 -1.732 -9.106 0.153 1.00 0.00 N ATOM 427 CA GLN A 29 -2.887 -8.254 0.432 1.00 0.00 C ATOM 428 C GLN A 29 -2.747 -7.593 1.813 1.00 0.00 C ATOM 429 O GLN A 29 -3.176 -6.452 1.974 1.00 0.00 O ATOM 430 CB GLN A 29 -4.214 -9.031 0.364 1.00 0.00 C ATOM 431 CG GLN A 29 -4.543 -9.632 -1.009 1.00 0.00 C ATOM 432 CD GLN A 29 -4.500 -8.618 -2.150 1.00 0.00 C ATOM 433 OE1 GLN A 29 -5.359 -7.754 -2.266 1.00 0.00 O ATOM 434 NE2 GLN A 29 -3.492 -8.717 -3.004 1.00 0.00 N ATOM 0 H GLN A 29 -1.972 -10.067 -0.090 1.00 0.00 H new ATOM 0 HA GLN A 29 -2.909 -7.487 -0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.185 -9.836 1.099 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.024 -8.363 0.655 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.838 -10.436 -1.222 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.536 -10.081 -0.971 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.790 -9.447 -2.882 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.417 -8.063 -3.783 1.00 0.00 H new ATOM 443 N ALA A 30 -2.086 -8.267 2.771 1.00 0.00 N ATOM 444 CA ALA A 30 -1.759 -7.737 4.088 1.00 0.00 C ATOM 445 C ALA A 30 -0.972 -6.439 3.986 1.00 0.00 C ATOM 446 O ALA A 30 -1.353 -5.411 4.535 1.00 0.00 O ATOM 447 CB ALA A 30 -0.889 -8.748 4.849 1.00 0.00 C ATOM 0 H ALA A 30 -1.759 -9.224 2.637 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.699 -7.552 4.608 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.645 -8.350 5.834 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.434 -9.685 4.961 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.031 -8.928 4.293 1.00 0.00 H new ATOM 453 N VAL A 31 0.172 -6.518 3.313 1.00 0.00 N ATOM 454 CA VAL A 31 1.128 -5.444 3.221 1.00 0.00 C ATOM 455 C VAL A 31 0.613 -4.366 2.267 1.00 0.00 C ATOM 456 O VAL A 31 0.894 -3.194 2.496 1.00 0.00 O ATOM 457 CB VAL A 31 2.490 -6.049 2.863 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.460 -6.775 1.530 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.617 -5.041 2.861 1.00 0.00 C ATOM 0 H VAL A 31 0.458 -7.356 2.807 1.00 0.00 H new ATOM 0 HA VAL A 31 1.262 -4.924 4.170 1.00 0.00 H new ATOM 0 HB VAL A 31 2.691 -6.767 3.658 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.447 -7.187 1.318 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.730 -7.584 1.572 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.182 -6.076 0.741 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.550 -5.539 2.599 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.405 -4.260 2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.709 -4.596 3.852 1.00 0.00 H new ATOM 469 N ILE A 32 -0.204 -4.723 1.261 1.00 0.00 N ATOM 470 CA ILE A 32 -0.938 -3.758 0.468 1.00 0.00 C ATOM 471 C ILE A 32 -1.824 -2.994 1.451 1.00 0.00 C ATOM 472 O ILE A 32 -1.750 -1.771 1.489 1.00 0.00 O ATOM 473 CB ILE A 32 -1.674 -4.444 -0.710 1.00 0.00 C ATOM 474 CG1 ILE A 32 -0.676 -5.088 -1.706 1.00 0.00 C ATOM 475 CG2 ILE A 32 -2.540 -3.441 -1.494 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.275 -6.186 -2.587 1.00 0.00 C ATOM 0 H ILE A 32 -0.365 -5.692 0.986 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.292 -3.041 -0.039 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.305 -5.214 -0.266 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.269 -4.307 -2.348 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.159 -5.506 -1.144 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.042 -3.956 -2.313 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.285 -3.006 -0.828 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.907 -2.650 -1.896 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.506 -6.579 -3.252 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.656 -6.990 -1.958 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.090 -5.772 -3.180 1.00 0.00 H new ATOM 488 N GLN A 33 -2.570 -3.676 2.327 1.00 0.00 N ATOM 489 CA GLN A 33 -3.352 -3.003 3.339 1.00 0.00 C ATOM 490 C GLN A 33 -2.506 -2.180 4.297 1.00 0.00 C ATOM 491 O GLN A 33 -2.961 -1.125 4.731 1.00 0.00 O ATOM 492 CB GLN A 33 -4.236 -4.016 4.078 1.00 0.00 C ATOM 493 CG GLN A 33 -5.665 -3.490 4.135 1.00 0.00 C ATOM 494 CD GLN A 33 -6.291 -3.192 2.760 1.00 0.00 C ATOM 495 OE1 GLN A 33 -7.054 -2.242 2.606 1.00 0.00 O ATOM 496 NE2 GLN A 33 -5.948 -3.943 1.717 1.00 0.00 N ATOM 0 H GLN A 33 -2.641 -4.693 2.346 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.994 -2.283 2.832 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.211 -4.979 3.567 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.856 -4.180 5.086 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -6.287 -4.220 4.653 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.680 -2.578 4.732 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.314 -4.732 1.843 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.319 -3.730 0.791 1.00 0.00 H new ATOM 505 N GLU A 34 -1.268 -2.581 4.588 1.00 0.00 N ATOM 506 CA GLU A 34 -0.429 -1.750 5.416 1.00 0.00 C ATOM 507 C GLU A 34 -0.052 -0.464 4.663 1.00 0.00 C ATOM 508 O GLU A 34 -0.056 0.629 5.234 1.00 0.00 O ATOM 509 CB GLU A 34 0.797 -2.559 5.841 1.00 0.00 C ATOM 510 CG GLU A 34 1.605 -1.726 6.820 1.00 0.00 C ATOM 511 CD GLU A 34 2.835 -2.479 7.321 1.00 0.00 C ATOM 512 OE1 GLU A 34 3.834 -2.495 6.567 1.00 0.00 O ATOM 513 OE2 GLU A 34 2.753 -3.037 8.436 1.00 0.00 O ATOM 0 H GLU A 34 -0.844 -3.452 4.268 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.962 -1.442 6.316 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.491 -3.497 6.304 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.402 -2.815 4.971 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.917 -0.799 6.338 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.977 -1.450 7.667 1.00 0.00 H new ATOM 520 N LEU A 35 0.233 -0.586 3.363 1.00 0.00 N ATOM 521 CA LEU A 35 0.527 0.519 2.479 1.00 0.00 C ATOM 522 C LEU A 35 -0.709 1.418 2.386 1.00 0.00 C ATOM 523 O LEU A 35 -0.563 2.623 2.225 1.00 0.00 O ATOM 524 CB LEU A 35 0.993 -0.071 1.134 1.00 0.00 C ATOM 525 CG LEU A 35 1.975 0.733 0.276 1.00 0.00 C ATOM 526 CD1 LEU A 35 1.955 0.325 -1.197 1.00 0.00 C ATOM 527 CD2 LEU A 35 1.859 2.254 0.353 1.00 0.00 C ATOM 0 H LEU A 35 0.263 -1.491 2.893 1.00 0.00 H new ATOM 0 HA LEU A 35 1.332 1.156 2.845 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.450 -1.039 1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.105 -0.259 0.531 1.00 0.00 H new ATOM 0 HG LEU A 35 2.927 0.467 0.736 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.672 0.930 -1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.223 -0.728 -1.287 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.956 0.481 -1.604 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.606 2.709 -0.297 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.863 2.560 0.032 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.025 2.580 1.380 1.00 0.00 H new ATOM 539 N ARG A 36 -1.926 0.876 2.544 1.00 0.00 N ATOM 540 CA ARG A 36 -3.160 1.651 2.470 1.00 0.00 C ATOM 541 C ARG A 36 -3.235 2.553 3.681 1.00 0.00 C ATOM 542 O ARG A 36 -3.428 3.760 3.547 1.00 0.00 O ATOM 543 CB ARG A 36 -4.394 0.743 2.444 1.00 0.00 C ATOM 544 CG ARG A 36 -4.492 -0.202 1.256 1.00 0.00 C ATOM 545 CD ARG A 36 -5.481 0.269 0.235 1.00 0.00 C ATOM 546 NE ARG A 36 -5.461 -0.638 -0.922 1.00 0.00 N ATOM 547 CZ ARG A 36 -6.233 -1.719 -1.109 1.00 0.00 C ATOM 548 NH1 ARG A 36 -7.196 -2.061 -0.252 1.00 0.00 N ATOM 549 NH2 ARG A 36 -6.024 -2.485 -2.177 1.00 0.00 N ATOM 0 H ARG A 36 -2.076 -0.116 2.727 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.150 2.233 1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.405 0.150 3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.285 1.371 2.460 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.511 -0.300 0.790 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.779 -1.194 1.606 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.480 0.300 0.669 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.239 1.284 -0.081 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.790 -0.423 -1.660 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.365 -1.493 0.578 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.764 -2.890 -0.427 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.285 -2.247 -2.839 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.602 -3.310 -2.334 1.00 0.00 H new ATOM 563 N LYS A 37 -3.039 1.958 4.859 1.00 0.00 N ATOM 564 CA LYS A 37 -3.056 2.713 6.112 1.00 0.00 C ATOM 565 C LYS A 37 -1.928 3.743 6.148 1.00 0.00 C ATOM 566 O LYS A 37 -2.108 4.829 6.707 1.00 0.00 O ATOM 567 CB LYS A 37 -3.003 1.807 7.358 1.00 0.00 C ATOM 568 CG LYS A 37 -4.050 0.682 7.434 1.00 0.00 C ATOM 569 CD LYS A 37 -5.472 1.088 7.025 1.00 0.00 C ATOM 570 CE LYS A 37 -6.383 -0.137 7.103 1.00 0.00 C ATOM 571 NZ LYS A 37 -7.740 0.165 6.613 1.00 0.00 N ATOM 0 H LYS A 37 -2.867 0.959 4.971 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.012 3.237 6.142 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.012 1.355 7.409 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.113 2.436 8.242 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.725 -0.139 6.795 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.077 0.300 8.455 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.842 1.875 7.682 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.471 1.492 6.013 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.955 -0.948 6.514 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.437 -0.486 8.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.331 -0.688 6.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.157 0.922 7.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.690 0.474 5.621 1.00 0.00 H new ATOM 585 N CYS A 38 -0.788 3.426 5.523 1.00 0.00 N ATOM 586 CA CYS A 38 0.258 4.396 5.290 1.00 0.00 C ATOM 587 C CYS A 38 -0.265 5.506 4.389 1.00 0.00 C ATOM 588 O CYS A 38 -0.154 6.671 4.724 1.00 0.00 O ATOM 589 CB CYS A 38 1.495 3.747 4.665 1.00 0.00 C ATOM 590 SG CYS A 38 2.833 4.946 4.391 1.00 0.00 S ATOM 0 H CYS A 38 -0.577 2.492 5.171 1.00 0.00 H new ATOM 0 HA CYS A 38 0.555 4.815 6.251 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.852 2.948 5.315 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.222 3.287 3.716 1.00 0.00 H new ATOM 592 N CYS A 39 -0.801 5.163 3.223 1.00 0.00 N ATOM 593 CA CYS A 39 -1.142 6.108 2.176 1.00 0.00 C ATOM 594 C CYS A 39 -2.211 7.088 2.623 1.00 0.00 C ATOM 595 O CYS A 39 -2.048 8.301 2.499 1.00 0.00 O ATOM 596 CB CYS A 39 -1.569 5.291 0.978 1.00 0.00 C ATOM 597 SG CYS A 39 -1.994 6.150 -0.548 1.00 0.00 S ATOM 0 H CYS A 39 -1.014 4.196 2.978 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.284 6.731 1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.764 4.592 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.433 4.696 1.274 1.00 0.00 H new ATOM 599 N ALA A 40 -3.272 6.548 3.218 1.00 0.00 N ATOM 600 CA ALA A 40 -4.427 7.293 3.673 1.00 0.00 C ATOM 601 C ALA A 40 -4.107 8.210 4.859 1.00 0.00 C ATOM 602 O ALA A 40 -4.992 8.924 5.327 1.00 0.00 O ATOM 603 CB ALA A 40 -5.555 6.312 4.012 1.00 0.00 C ATOM 0 H ALA A 40 -3.347 5.547 3.399 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.748 7.952 2.866 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.428 6.866 4.356 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.816 5.737 3.124 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.223 5.634 4.798 1.00 0.00 H new ATOM 609 N GLN A 41 -2.860 8.217 5.346 1.00 0.00 N ATOM 610 CA GLN A 41 -2.396 9.145 6.341 1.00 0.00 C ATOM 611 C GLN A 41 -2.069 10.509 5.726 1.00 0.00 C ATOM 612 O GLN A 41 -1.837 11.463 6.468 1.00 0.00 O ATOM 613 CB GLN A 41 -1.133 8.537 6.940 1.00 0.00 C ATOM 614 CG GLN A 41 -1.005 8.652 8.433 1.00 0.00 C ATOM 615 CD GLN A 41 -2.078 7.893 9.225 1.00 0.00 C ATOM 616 OE1 GLN A 41 -2.554 8.382 10.242 1.00 0.00 O ATOM 617 NE2 GLN A 41 -2.486 6.694 8.816 1.00 0.00 N ATOM 0 H GLN A 41 -2.144 7.557 5.042 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.168 9.310 7.093 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.095 7.482 6.670 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -0.268 9.015 6.481 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.023 8.283 8.730 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -1.046 9.706 8.708 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.092 6.283 7.970 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.192 6.186 9.349 1.00 0.00 H new ATOM 626 N TYR A 42 -2.014 10.598 4.388 1.00 0.00 N ATOM 627 CA TYR A 42 -1.465 11.727 3.677 1.00 0.00 C ATOM 628 C TYR A 42 -2.327 12.129 2.480 1.00 0.00 C ATOM 629 O TYR A 42 -3.037 11.289 1.923 1.00 0.00 O ATOM 630 CB TYR A 42 -0.061 11.357 3.185 1.00 0.00 C ATOM 631 CG TYR A 42 0.874 10.857 4.266 1.00 0.00 C ATOM 632 CD1 TYR A 42 1.548 11.759 5.104 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.021 9.477 4.475 1.00 0.00 C ATOM 634 CE1 TYR A 42 2.392 11.279 6.116 1.00 0.00 C ATOM 635 CE2 TYR A 42 1.905 8.979 5.442 1.00 0.00 C ATOM 636 CZ TYR A 42 2.580 9.887 6.292 1.00 0.00 C ATOM 637 OH TYR A 42 3.388 9.432 7.291 1.00 0.00 O ATOM 0 H TYR A 42 -2.361 9.863 3.772 1.00 0.00 H new ATOM 0 HA TYR A 42 -1.433 12.577 4.359 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.150 10.589 2.416 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.386 12.231 2.712 1.00 0.00 H new ATOM 0 HD1 TYR A 42 1.417 12.823 4.969 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.442 8.786 3.880 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.902 11.976 6.765 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.069 7.916 5.537 1.00 0.00 H new ATOM 0 HH TYR A 42 3.408 8.452 7.275 1.00 0.00 H new ATOM 647 N PRO A 43 -2.234 13.391 2.024 1.00 0.00 N ATOM 648 CA PRO A 43 -2.784 13.784 0.734 1.00 0.00 C ATOM 649 C PRO A 43 -1.926 13.068 -0.317 1.00 0.00 C ATOM 650 O PRO A 43 -0.713 13.261 -0.326 1.00 0.00 O ATOM 651 CB PRO A 43 -2.666 15.310 0.695 1.00 0.00 C ATOM 652 CG PRO A 43 -1.492 15.624 1.628 1.00 0.00 C ATOM 653 CD PRO A 43 -1.525 14.495 2.661 1.00 0.00 C ATOM 0 HA PRO A 43 -3.825 13.517 0.554 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.477 15.668 -0.317 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.584 15.789 1.036 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.546 15.642 1.087 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.608 16.600 2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.516 14.198 2.947 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.034 14.813 3.571 1.00 0.00 H new ATOM 661 N LYS A 44 -2.518 12.233 -1.183 1.00 0.00 N ATOM 662 CA LYS A 44 -1.777 11.293 -2.037 1.00 0.00 C ATOM 663 C LYS A 44 -0.536 11.846 -2.734 1.00 0.00 C ATOM 664 O LYS A 44 0.491 11.170 -2.728 1.00 0.00 O ATOM 665 CB LYS A 44 -2.718 10.576 -3.019 1.00 0.00 C ATOM 666 CG LYS A 44 -3.310 11.493 -4.106 1.00 0.00 C ATOM 667 CD LYS A 44 -4.396 10.803 -4.946 1.00 0.00 C ATOM 668 CE LYS A 44 -3.874 9.647 -5.809 1.00 0.00 C ATOM 669 NZ LYS A 44 -2.998 10.105 -6.904 1.00 0.00 N ATOM 0 H LYS A 44 -3.529 12.190 -1.311 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.365 10.566 -1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.173 9.764 -3.501 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.535 10.122 -2.457 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.732 12.381 -3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.510 11.831 -4.764 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.171 10.425 -4.280 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.866 11.543 -5.593 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.325 8.947 -5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.719 9.102 -6.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.553 9.283 -7.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.562 10.626 -7.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.260 10.729 -6.520 1.00 0.00 H new ATOM 683 N GLY A 45 -0.585 13.082 -3.248 1.00 0.00 N ATOM 684 CA GLY A 45 0.534 13.720 -3.938 1.00 0.00 C ATOM 685 C GLY A 45 1.784 13.879 -3.066 1.00 0.00 C ATOM 686 O GLY A 45 2.864 14.123 -3.599 1.00 0.00 O ATOM 0 H GLY A 45 -1.416 13.671 -3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.789 13.132 -4.820 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.220 14.703 -4.290 1.00 0.00 H new ATOM 690 N ARG A 46 1.669 13.704 -1.742 1.00 0.00 N ATOM 691 CA ARG A 46 2.783 13.639 -0.814 1.00 0.00 C ATOM 692 C ARG A 46 3.701 12.446 -1.086 1.00 0.00 C ATOM 693 O ARG A 46 4.853 12.459 -0.645 1.00 0.00 O ATOM 694 CB ARG A 46 2.179 13.570 0.597 1.00 0.00 C ATOM 695 CG ARG A 46 3.198 13.808 1.705 1.00 0.00 C ATOM 696 CD ARG A 46 3.748 12.538 2.344 1.00 0.00 C ATOM 697 NE ARG A 46 4.874 12.874 3.227 1.00 0.00 N ATOM 698 CZ ARG A 46 6.133 13.111 2.828 1.00 0.00 C ATOM 699 NH1 ARG A 46 6.468 13.059 1.536 1.00 0.00 N ATOM 700 NH2 ARG A 46 7.069 13.385 3.733 1.00 0.00 N ATOM 0 H ARG A 46 0.764 13.602 -1.283 1.00 0.00 H new ATOM 0 HA ARG A 46 3.416 14.519 -0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.384 14.311 0.680 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.720 12.592 0.740 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.029 14.384 1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 46 2.736 14.419 2.481 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.965 12.037 2.913 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.075 11.843 1.571 1.00 0.00 H new ATOM 0 HE ARG A 46 4.682 12.932 4.227 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.762 12.836 0.835 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.430 13.242 1.251 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.828 13.414 4.724 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.028 13.566 3.436 1.00 0.00 H new ATOM 714 N SER A 47 3.214 11.407 -1.776 1.00 0.00 N ATOM 715 CA SER A 47 3.959 10.199 -2.029 1.00 0.00 C ATOM 716 C SER A 47 3.665 9.655 -3.419 1.00 0.00 C ATOM 717 O SER A 47 2.526 9.593 -3.889 1.00 0.00 O ATOM 718 CB SER A 47 3.696 9.212 -0.891 1.00 0.00 C ATOM 719 OG SER A 47 3.920 7.863 -1.243 1.00 0.00 O ATOM 0 H SER A 47 2.275 11.397 -2.174 1.00 0.00 H new ATOM 0 HA SER A 47 5.030 10.400 -2.036 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.335 9.468 -0.046 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.665 9.324 -0.557 1.00 0.00 H new ATOM 0 HG SER A 47 4.637 7.494 -0.686 1.00 0.00 H new ATOM 725 N VAL A 48 4.745 9.236 -4.072 1.00 0.00 N ATOM 726 CA VAL A 48 4.726 8.701 -5.416 1.00 0.00 C ATOM 727 C VAL A 48 3.984 7.373 -5.408 1.00 0.00 C ATOM 728 O VAL A 48 3.028 7.202 -6.162 1.00 0.00 O ATOM 729 CB VAL A 48 6.149 8.563 -5.993 1.00 0.00 C ATOM 730 CG1 VAL A 48 6.037 8.211 -7.482 1.00 0.00 C ATOM 731 CG2 VAL A 48 6.985 9.844 -5.828 1.00 0.00 C ATOM 0 H VAL A 48 5.679 9.263 -3.664 1.00 0.00 H new ATOM 0 HA VAL A 48 4.201 9.395 -6.072 1.00 0.00 H new ATOM 0 HB VAL A 48 6.662 7.777 -5.438 1.00 0.00 H new ATOM 0 HG11 VAL A 48 7.035 8.109 -7.908 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.497 7.271 -7.594 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.499 9.003 -8.004 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.977 9.688 -6.252 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.494 10.668 -6.346 1.00 0.00 H new ATOM 0 HG23 VAL A 48 7.077 10.085 -4.769 1.00 0.00 H new ATOM 741 N VAL A 49 4.396 6.444 -4.538 1.00 0.00 N ATOM 742 CA VAL A 49 3.772 5.136 -4.470 1.00 0.00 C ATOM 743 C VAL A 49 2.290 5.310 -4.135 1.00 0.00 C ATOM 744 O VAL A 49 1.451 4.747 -4.829 1.00 0.00 O ATOM 745 CB VAL A 49 4.528 4.195 -3.508 1.00 0.00 C ATOM 746 CG1 VAL A 49 6.056 4.315 -3.650 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.165 4.424 -2.038 1.00 0.00 C ATOM 0 H VAL A 49 5.159 6.582 -3.875 1.00 0.00 H new ATOM 0 HA VAL A 49 3.832 4.642 -5.440 1.00 0.00 H new ATOM 0 HB VAL A 49 4.210 3.194 -3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.541 3.633 -2.952 1.00 0.00 H new ATOM 0 HG12 VAL A 49 6.348 4.060 -4.669 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.363 5.338 -3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.729 3.733 -1.412 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.409 5.449 -1.758 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.098 4.254 -1.896 1.00 0.00 H new ATOM 757 N CYS A 50 1.968 6.147 -3.133 1.00 0.00 N ATOM 758 CA CYS A 50 0.620 6.376 -2.640 1.00 0.00 C ATOM 759 C CYS A 50 -0.246 6.990 -3.750 1.00 0.00 C ATOM 760 O CYS A 50 -1.442 6.700 -3.832 1.00 0.00 O ATOM 761 CB CYS A 50 0.710 7.311 -1.428 1.00 0.00 C ATOM 762 SG CYS A 50 -0.845 7.828 -0.663 1.00 0.00 S ATOM 0 H CYS A 50 2.670 6.695 -2.635 1.00 0.00 H new ATOM 0 HA CYS A 50 0.155 5.437 -2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.314 6.818 -0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.251 8.207 -1.733 1.00 0.00 H new ATOM 764 N SER A 51 0.362 7.770 -4.654 1.00 0.00 N ATOM 765 CA SER A 51 -0.321 8.305 -5.819 1.00 0.00 C ATOM 766 C SER A 51 -0.697 7.202 -6.819 1.00 0.00 C ATOM 767 O SER A 51 -1.670 7.376 -7.551 1.00 0.00 O ATOM 768 CB SER A 51 0.537 9.392 -6.476 1.00 0.00 C ATOM 769 OG SER A 51 0.754 10.463 -5.579 1.00 0.00 O ATOM 0 H SER A 51 1.343 8.043 -4.590 1.00 0.00 H new ATOM 0 HA SER A 51 -1.257 8.755 -5.488 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.493 8.971 -6.786 1.00 0.00 H new ATOM 0 HB3 SER A 51 0.043 9.758 -7.376 1.00 0.00 H new ATOM 0 HG SER A 51 1.563 10.290 -5.053 1.00 0.00 H new ATOM 775 N GLY A 52 0.014 6.064 -6.825 1.00 0.00 N ATOM 776 CA GLY A 52 -0.429 4.856 -7.538 1.00 0.00 C ATOM 777 C GLY A 52 -1.560 4.182 -6.814 1.00 0.00 C ATOM 778 O GLY A 52 -2.506 3.629 -7.370 1.00 0.00 O ATOM 0 H GLY A 52 0.905 5.955 -6.340 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.746 5.121 -8.546 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.406 4.163 -7.639 1.00 0.00 H new ATOM 782 N PHE A 53 -1.366 4.199 -5.518 1.00 0.00 N ATOM 783 CA PHE A 53 -2.036 3.367 -4.596 1.00 0.00 C ATOM 784 C PHE A 53 -3.452 3.733 -4.257 1.00 0.00 C ATOM 785 O PHE A 53 -4.286 2.845 -4.127 1.00 0.00 O ATOM 786 CB PHE A 53 -1.154 3.407 -3.380 1.00 0.00 C ATOM 787 CG PHE A 53 -1.221 2.113 -2.718 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.861 0.951 -3.425 1.00 0.00 C ATOM 789 CD2 PHE A 53 -1.667 2.104 -1.410 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.980 -0.287 -2.779 1.00 0.00 C ATOM 791 CE2 PHE A 53 -1.734 0.883 -0.784 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.417 -0.299 -1.443 1.00 0.00 C ATOM 0 H PHE A 53 -0.700 4.831 -5.073 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.172 2.378 -5.035 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.127 3.634 -3.665 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.479 4.196 -2.702 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.501 1.012 -4.442 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.950 3.015 -0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.743 -1.206 -3.293 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.042 0.840 0.250 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.508 -1.240 -0.921 1.00 0.00 H new ATOM 802 N GLU A 54 -3.743 5.021 -4.153 1.00 0.00 N ATOM 803 CA GLU A 54 -5.127 5.437 -4.048 1.00 0.00 C ATOM 804 C GLU A 54 -5.905 5.066 -5.319 1.00 0.00 C ATOM 805 O GLU A 54 -7.098 4.789 -5.214 1.00 0.00 O ATOM 806 CB GLU A 54 -5.248 6.912 -3.659 1.00 0.00 C ATOM 807 CG GLU A 54 -4.643 7.141 -2.261 1.00 0.00 C ATOM 808 CD GLU A 54 -5.395 8.170 -1.412 1.00 0.00 C ATOM 809 OE1 GLU A 54 -5.880 9.168 -1.991 1.00 0.00 O ATOM 810 OE2 GLU A 54 -5.458 7.950 -0.182 1.00 0.00 O ATOM 0 H GLU A 54 -3.057 5.776 -4.139 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.594 4.887 -3.231 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.734 7.533 -4.393 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.296 7.213 -3.664 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.622 6.191 -1.727 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.609 7.466 -2.374 1.00 0.00 H new