USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=12 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= 1.15 K(o=2.4,f=-2.4) USER MOD Set 1.2: A 42 TYR OH : rot 135:sc= 1.22 USER MOD Set 2.1: A 19 GLN : amide:sc= -0.0142! C(o=1.2!,f=-4.5!) USER MOD Set 2.2: A 23 TYR OH : rot -7:sc= 1.22 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 177:sc= 0.463 (180deg=0.452) USER MOD Single : A 10 GLN : amide:sc= 0.0506 K(o=0.051,f=-0.77) USER MOD Single : A 12 CYS SG : rot 75:sc= 0.694 USER MOD Single : A 15 GLN : amide:sc= 1.11 K(o=1.1,f=-0.028) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0.789 (180deg=0.717) USER MOD Single : A 21 ASN : amide:sc= 1.09 K(o=1.1,f=-0.053) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 177:sc= 0 (180deg=-0.0319) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0417 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 1.69 K(o=1.7,f=-0.14) USER MOD Single : A 33 GLN : amide:sc= -2.17 K(o=-2.2,f=-5.3!) USER MOD Single : A 37 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0512) USER MOD Single : A 44 LYS NZ :NH3+ -153:sc= -0.432 (180deg=-1.37) USER MOD Single : A 47 SER OG : rot 107:sc= 1.55 USER MOD Single : A 51 SER OG : rot 61:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.253 10.253 -0.008 1.00 0.00 N ATOM 74 CA ASP A 5 8.037 9.477 -0.076 1.00 0.00 C ATOM 75 C ASP A 5 7.872 8.675 1.231 1.00 0.00 C ATOM 76 O ASP A 5 8.546 7.655 1.375 1.00 0.00 O ATOM 77 CB ASP A 5 8.119 8.557 -1.305 1.00 0.00 C ATOM 78 CG ASP A 5 6.783 7.891 -1.618 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.075 7.473 -0.671 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.438 7.817 -2.815 1.00 0.00 O ATOM 0 HA ASP A 5 7.164 10.121 -0.181 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.445 9.136 -2.169 1.00 0.00 H new ATOM 0 HB3 ASP A 5 8.874 7.790 -1.132 1.00 0.00 H new ATOM 85 N PRO A 6 6.989 9.069 2.175 1.00 0.00 N ATOM 86 CA PRO A 6 6.830 8.397 3.476 1.00 0.00 C ATOM 87 C PRO A 6 6.519 6.900 3.359 1.00 0.00 C ATOM 88 O PRO A 6 6.839 6.098 4.238 1.00 0.00 O ATOM 89 CB PRO A 6 5.644 9.089 4.153 1.00 0.00 C ATOM 90 CG PRO A 6 5.546 10.442 3.458 1.00 0.00 C ATOM 91 CD PRO A 6 5.965 10.090 2.035 1.00 0.00 C ATOM 0 HA PRO A 6 7.765 8.470 4.032 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.726 8.513 4.032 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.810 9.204 5.224 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.536 10.851 3.498 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.207 11.182 3.908 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.118 9.720 1.456 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.351 10.965 1.512 1.00 0.00 H new ATOM 99 N CYS A 7 5.855 6.543 2.261 1.00 0.00 N ATOM 100 CA CYS A 7 5.244 5.263 2.025 1.00 0.00 C ATOM 101 C CYS A 7 6.044 4.358 1.108 1.00 0.00 C ATOM 102 O CYS A 7 5.731 3.173 0.994 1.00 0.00 O ATOM 103 CB CYS A 7 3.843 5.543 1.484 1.00 0.00 C ATOM 104 SG CYS A 7 2.739 6.249 2.736 1.00 0.00 S ATOM 0 H CYS A 7 5.730 7.184 1.477 1.00 0.00 H new ATOM 0 HA CYS A 7 5.202 4.703 2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.914 6.229 0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.412 4.616 1.106 1.00 0.00 H new ATOM 106 N GLN A 8 7.098 4.882 0.488 1.00 0.00 N ATOM 107 CA GLN A 8 7.937 4.138 -0.425 1.00 0.00 C ATOM 108 C GLN A 8 8.638 2.973 0.285 1.00 0.00 C ATOM 109 O GLN A 8 8.891 1.943 -0.334 1.00 0.00 O ATOM 110 CB GLN A 8 8.851 5.172 -1.072 1.00 0.00 C ATOM 111 CG GLN A 8 9.952 4.642 -1.969 1.00 0.00 C ATOM 112 CD GLN A 8 10.423 5.732 -2.931 1.00 0.00 C ATOM 113 OE1 GLN A 8 11.420 6.405 -2.690 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.668 5.954 -4.001 1.00 0.00 N ATOM 0 H GLN A 8 7.391 5.851 0.613 1.00 0.00 H new ATOM 0 HA GLN A 8 7.378 3.630 -1.211 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.233 5.853 -1.658 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.312 5.762 -0.280 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.789 4.296 -1.363 1.00 0.00 H new ATOM 0 HG3 GLN A 8 9.589 3.782 -2.532 1.00 0.00 H new ATOM 0 HE21 GLN A 8 8.845 5.376 -4.173 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.911 6.702 -4.650 1.00 0.00 H new ATOM 123 N LYS A 9 8.844 3.093 1.598 1.00 0.00 N ATOM 124 CA LYS A 9 9.292 2.011 2.464 1.00 0.00 C ATOM 125 C LYS A 9 8.265 0.869 2.451 1.00 0.00 C ATOM 126 O LYS A 9 8.609 -0.270 2.151 1.00 0.00 O ATOM 127 CB LYS A 9 9.556 2.574 3.874 1.00 0.00 C ATOM 128 CG LYS A 9 10.612 1.808 4.687 1.00 0.00 C ATOM 129 CD LYS A 9 10.241 0.363 5.044 1.00 0.00 C ATOM 130 CE LYS A 9 11.273 -0.193 6.027 1.00 0.00 C ATOM 131 NZ LYS A 9 10.993 -1.595 6.375 1.00 0.00 N ATOM 0 H LYS A 9 8.699 3.970 2.097 1.00 0.00 H new ATOM 0 HA LYS A 9 10.228 1.587 2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.872 3.613 3.782 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.619 2.574 4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.544 1.798 4.123 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.804 2.355 5.610 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.245 0.329 5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.211 -0.251 4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.269 -0.118 5.590 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.276 0.413 6.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.741 -1.953 7.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.075 -1.656 6.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.965 -2.169 5.508 1.00 0.00 H new ATOM 145 N GLN A 10 6.993 1.167 2.726 1.00 0.00 N ATOM 146 CA GLN A 10 5.923 0.179 2.774 1.00 0.00 C ATOM 147 C GLN A 10 5.732 -0.451 1.387 1.00 0.00 C ATOM 148 O GLN A 10 5.662 -1.672 1.291 1.00 0.00 O ATOM 149 CB GLN A 10 4.639 0.807 3.345 1.00 0.00 C ATOM 150 CG GLN A 10 4.672 0.995 4.873 1.00 0.00 C ATOM 151 CD GLN A 10 5.799 1.912 5.354 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.798 1.448 5.887 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.687 3.215 5.122 1.00 0.00 N ATOM 0 H GLN A 10 6.677 2.116 2.924 1.00 0.00 H new ATOM 0 HA GLN A 10 6.192 -0.631 3.452 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.476 1.775 2.872 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.789 0.177 3.083 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.717 1.405 5.201 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.780 0.020 5.348 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.847 3.583 4.677 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.441 3.847 5.389 1.00 0.00 H new ATOM 162 N ALA A 11 5.732 0.352 0.313 1.00 0.00 N ATOM 163 CA ALA A 11 5.783 -0.099 -1.078 1.00 0.00 C ATOM 164 C ALA A 11 6.918 -1.084 -1.338 1.00 0.00 C ATOM 165 O ALA A 11 6.703 -2.077 -2.035 1.00 0.00 O ATOM 166 CB ALA A 11 5.904 1.098 -2.020 1.00 0.00 C ATOM 0 H ALA A 11 5.695 1.368 0.396 1.00 0.00 H new ATOM 0 HA ALA A 11 4.849 -0.627 -1.272 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.941 0.747 -3.051 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.042 1.752 -1.890 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.816 1.650 -1.792 1.00 0.00 H new ATOM 172 N CYS A 12 8.102 -0.827 -0.779 1.00 0.00 N ATOM 173 CA CYS A 12 9.223 -1.755 -0.863 1.00 0.00 C ATOM 174 C CYS A 12 8.899 -3.076 -0.161 1.00 0.00 C ATOM 175 O CYS A 12 9.165 -4.144 -0.718 1.00 0.00 O ATOM 176 CB CYS A 12 10.515 -1.143 -0.309 1.00 0.00 C ATOM 177 SG CYS A 12 11.131 0.144 -1.428 1.00 0.00 S ATOM 0 H CYS A 12 8.307 0.026 -0.259 1.00 0.00 H new ATOM 0 HA CYS A 12 9.389 -1.963 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.331 -0.719 0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.270 -1.920 -0.186 1.00 0.00 H new ATOM 0 HG CYS A 12 10.392 1.207 -1.315 1.00 0.00 H new ATOM 182 N GLU A 13 8.286 -3.020 1.032 1.00 0.00 N ATOM 183 CA GLU A 13 7.882 -4.218 1.762 1.00 0.00 C ATOM 184 C GLU A 13 6.903 -5.063 0.953 1.00 0.00 C ATOM 185 O GLU A 13 6.969 -6.284 1.051 1.00 0.00 O ATOM 186 CB GLU A 13 7.263 -3.909 3.136 1.00 0.00 C ATOM 187 CG GLU A 13 8.184 -3.167 4.108 1.00 0.00 C ATOM 188 CD GLU A 13 9.467 -3.941 4.411 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.349 -5.019 5.033 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.544 -3.444 4.018 1.00 0.00 O ATOM 0 H GLU A 13 8.061 -2.147 1.509 1.00 0.00 H new ATOM 0 HA GLU A 13 8.802 -4.779 1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.362 -3.314 2.986 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.953 -4.847 3.597 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.442 -2.195 3.688 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.649 -2.980 5.039 1.00 0.00 H new ATOM 197 N ILE A 14 6.038 -4.461 0.127 1.00 0.00 N ATOM 198 CA ILE A 14 5.156 -5.217 -0.751 1.00 0.00 C ATOM 199 C ILE A 14 5.967 -6.112 -1.684 1.00 0.00 C ATOM 200 O ILE A 14 5.617 -7.275 -1.885 1.00 0.00 O ATOM 201 CB ILE A 14 4.252 -4.323 -1.599 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.643 -3.109 -0.911 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.150 -5.156 -2.262 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.781 -3.367 0.301 1.00 0.00 C ATOM 0 H ILE A 14 5.935 -3.449 0.053 1.00 0.00 H new ATOM 0 HA ILE A 14 4.523 -5.818 -0.098 1.00 0.00 H new ATOM 0 HB ILE A 14 4.931 -3.897 -2.338 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.455 -2.446 -0.614 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.043 -2.570 -1.644 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.514 -4.506 -2.863 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.602 -5.914 -2.902 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.549 -5.642 -1.493 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.411 -2.419 0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.937 -3.997 0.020 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.371 -3.871 1.066 1.00 0.00 H new ATOM 216 N GLN A 15 7.040 -5.559 -2.265 1.00 0.00 N ATOM 217 CA GLN A 15 7.769 -6.212 -3.337 1.00 0.00 C ATOM 218 C GLN A 15 8.390 -7.480 -2.781 1.00 0.00 C ATOM 219 O GLN A 15 8.206 -8.565 -3.326 1.00 0.00 O ATOM 220 CB GLN A 15 8.855 -5.308 -3.948 1.00 0.00 C ATOM 221 CG GLN A 15 8.416 -3.891 -4.343 1.00 0.00 C ATOM 222 CD GLN A 15 7.084 -3.843 -5.085 1.00 0.00 C ATOM 223 OE1 GLN A 15 6.909 -4.473 -6.121 1.00 0.00 O ATOM 224 NE2 GLN A 15 6.121 -3.096 -4.565 1.00 0.00 N ATOM 0 H GLN A 15 7.418 -4.650 -2.000 1.00 0.00 H new ATOM 0 HA GLN A 15 7.072 -6.441 -4.143 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.674 -5.226 -3.233 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.253 -5.802 -4.834 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.342 -3.280 -3.444 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.187 -3.444 -4.970 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.287 -2.579 -3.701 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.214 -3.038 -5.028 1.00 0.00 H new ATOM 233 N LYS A 16 9.096 -7.323 -1.662 1.00 0.00 N ATOM 234 CA LYS A 16 9.788 -8.340 -0.910 1.00 0.00 C ATOM 235 C LYS A 16 8.812 -9.316 -0.266 1.00 0.00 C ATOM 236 O LYS A 16 9.077 -10.518 -0.311 1.00 0.00 O ATOM 237 CB LYS A 16 10.662 -7.560 0.086 1.00 0.00 C ATOM 238 CG LYS A 16 10.900 -8.180 1.463 1.00 0.00 C ATOM 239 CD LYS A 16 9.920 -7.592 2.494 1.00 0.00 C ATOM 240 CE LYS A 16 9.926 -8.428 3.774 1.00 0.00 C ATOM 241 NZ LYS A 16 8.937 -7.929 4.745 1.00 0.00 N ATOM 0 H LYS A 16 9.200 -6.403 -1.233 1.00 0.00 H new ATOM 0 HA LYS A 16 10.411 -8.985 -1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.634 -7.394 -0.379 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.208 -6.580 0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.774 -9.261 1.408 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.926 -7.994 1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.198 -6.563 2.723 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.914 -7.565 2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.708 -9.468 3.532 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.920 -8.406 4.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.079 -8.403 5.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.055 -6.903 4.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.978 -8.129 4.397 1.00 0.00 H new ATOM 255 N CYS A 17 7.677 -8.835 0.258 1.00 0.00 N ATOM 256 CA CYS A 17 6.595 -9.703 0.703 1.00 0.00 C ATOM 257 C CYS A 17 6.245 -10.650 -0.428 1.00 0.00 C ATOM 258 O CYS A 17 6.090 -11.847 -0.195 1.00 0.00 O ATOM 259 CB CYS A 17 5.351 -8.905 1.117 1.00 0.00 C ATOM 260 SG CYS A 17 3.856 -9.905 1.419 1.00 0.00 S ATOM 0 H CYS A 17 7.490 -7.840 0.382 1.00 0.00 H new ATOM 0 HA CYS A 17 6.930 -10.255 1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.583 -8.344 2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.130 -8.176 0.338 1.00 0.00 H new ATOM 262 N LEU A 18 6.137 -10.118 -1.649 1.00 0.00 N ATOM 263 CA LEU A 18 5.785 -10.916 -2.797 1.00 0.00 C ATOM 264 C LEU A 18 6.817 -12.021 -2.999 1.00 0.00 C ATOM 265 O LEU A 18 6.426 -13.163 -3.213 1.00 0.00 O ATOM 266 CB LEU A 18 5.605 -10.022 -4.043 1.00 0.00 C ATOM 267 CG LEU A 18 4.176 -10.136 -4.588 1.00 0.00 C ATOM 268 CD1 LEU A 18 3.279 -9.075 -3.944 1.00 0.00 C ATOM 269 CD2 LEU A 18 4.137 -9.922 -6.108 1.00 0.00 C ATOM 0 H LEU A 18 6.292 -9.131 -1.855 1.00 0.00 H new ATOM 0 HA LEU A 18 4.825 -11.403 -2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.821 -8.985 -3.787 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.318 -10.315 -4.813 1.00 0.00 H new ATOM 0 HG LEU A 18 3.821 -11.139 -4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.267 -9.166 -4.339 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.262 -9.220 -2.864 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.669 -8.083 -4.170 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.110 -10.010 -6.462 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.519 -8.929 -6.346 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.754 -10.675 -6.597 1.00 0.00 H new ATOM 281 N GLN A 19 8.116 -11.725 -2.908 1.00 0.00 N ATOM 282 CA GLN A 19 9.173 -12.721 -3.089 1.00 0.00 C ATOM 283 C GLN A 19 9.122 -13.768 -1.979 1.00 0.00 C ATOM 284 O GLN A 19 9.179 -14.962 -2.271 1.00 0.00 O ATOM 285 CB GLN A 19 10.583 -12.103 -3.268 1.00 0.00 C ATOM 286 CG GLN A 19 10.655 -10.662 -3.815 1.00 0.00 C ATOM 287 CD GLN A 19 10.390 -10.412 -5.294 1.00 0.00 C ATOM 288 OE1 GLN A 19 11.092 -10.925 -6.163 1.00 0.00 O ATOM 289 NE2 GLN A 19 9.287 -9.721 -5.597 1.00 0.00 N ATOM 0 H GLN A 19 8.464 -10.788 -2.707 1.00 0.00 H new ATOM 0 HA GLN A 19 8.975 -13.227 -4.034 1.00 0.00 H new ATOM 0 HB2 GLN A 19 11.086 -12.123 -2.301 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.152 -12.748 -3.938 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.944 -10.061 -3.249 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.649 -10.276 -3.590 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.724 -9.307 -4.854 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.008 -9.608 -6.571 1.00 0.00 H new ATOM 298 N ALA A 20 8.888 -13.336 -0.735 1.00 0.00 N ATOM 299 CA ALA A 20 8.634 -14.212 0.397 1.00 0.00 C ATOM 300 C ALA A 20 7.368 -15.071 0.224 1.00 0.00 C ATOM 301 O ALA A 20 7.177 -16.012 0.990 1.00 0.00 O ATOM 302 CB ALA A 20 8.559 -13.367 1.675 1.00 0.00 C ATOM 0 H ALA A 20 8.871 -12.346 -0.490 1.00 0.00 H new ATOM 0 HA ALA A 20 9.461 -14.919 0.466 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.369 -14.016 2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.504 -12.843 1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.751 -12.641 1.584 1.00 0.00 H new ATOM 308 N ASN A 21 6.515 -14.782 -0.773 1.00 0.00 N ATOM 309 CA ASN A 21 5.252 -15.464 -1.018 1.00 0.00 C ATOM 310 C ASN A 21 5.157 -16.009 -2.450 1.00 0.00 C ATOM 311 O ASN A 21 4.081 -16.447 -2.847 1.00 0.00 O ATOM 312 CB ASN A 21 4.102 -14.513 -0.663 1.00 0.00 C ATOM 313 CG ASN A 21 3.955 -14.403 0.852 1.00 0.00 C ATOM 314 OD1 ASN A 21 3.370 -15.266 1.491 1.00 0.00 O ATOM 315 ND2 ASN A 21 4.494 -13.356 1.453 1.00 0.00 N ATOM 0 H ASN A 21 6.701 -14.041 -1.448 1.00 0.00 H new ATOM 0 HA ASN A 21 5.185 -16.344 -0.378 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.291 -13.528 -1.089 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.172 -14.877 -1.100 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.426 -13.258 2.466 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.978 -12.646 0.904 1.00 0.00 H new ATOM 322 N SER A 22 6.251 -16.005 -3.236 1.00 0.00 N ATOM 323 CA SER A 22 6.275 -16.464 -4.629 1.00 0.00 C ATOM 324 C SER A 22 5.206 -15.776 -5.477 1.00 0.00 C ATOM 325 O SER A 22 4.517 -16.380 -6.295 1.00 0.00 O ATOM 326 CB SER A 22 6.165 -17.980 -4.725 1.00 0.00 C ATOM 327 OG SER A 22 7.096 -18.598 -3.858 1.00 0.00 O ATOM 0 H SER A 22 7.159 -15.675 -2.909 1.00 0.00 H new ATOM 0 HA SER A 22 7.245 -16.178 -5.037 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.154 -18.295 -4.467 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.346 -18.300 -5.751 1.00 0.00 H new ATOM 0 HG SER A 22 7.013 -19.572 -3.929 1.00 0.00 H new ATOM 333 N TYR A 23 5.092 -14.473 -5.243 1.00 0.00 N ATOM 334 CA TYR A 23 4.363 -13.485 -6.003 1.00 0.00 C ATOM 335 C TYR A 23 2.851 -13.562 -5.851 1.00 0.00 C ATOM 336 O TYR A 23 2.101 -12.883 -6.555 1.00 0.00 O ATOM 337 CB TYR A 23 4.924 -13.449 -7.423 1.00 0.00 C ATOM 338 CG TYR A 23 6.445 -13.374 -7.457 1.00 0.00 C ATOM 339 CD1 TYR A 23 7.145 -12.702 -6.438 1.00 0.00 C ATOM 340 CD2 TYR A 23 7.180 -14.074 -8.436 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.524 -12.671 -6.428 1.00 0.00 C ATOM 342 CE2 TYR A 23 8.589 -14.055 -8.418 1.00 0.00 C ATOM 343 CZ TYR A 23 9.277 -13.302 -7.435 1.00 0.00 C ATOM 344 OH TYR A 23 10.633 -13.174 -7.439 1.00 0.00 O ATOM 0 H TYR A 23 5.555 -14.050 -4.438 1.00 0.00 H new ATOM 0 HA TYR A 23 4.532 -12.495 -5.580 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.597 -14.339 -7.960 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.511 -12.589 -7.950 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.595 -12.204 -5.653 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.660 -14.628 -9.204 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.036 -12.152 -5.631 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.145 -14.615 -9.155 1.00 0.00 H new ATOM 0 HH TYR A 23 10.903 -12.529 -6.752 1.00 0.00 H new ATOM 354 N MET A 24 2.416 -14.324 -4.850 1.00 0.00 N ATOM 355 CA MET A 24 1.052 -14.380 -4.390 1.00 0.00 C ATOM 356 C MET A 24 0.687 -13.068 -3.698 1.00 0.00 C ATOM 357 O MET A 24 0.726 -12.955 -2.473 1.00 0.00 O ATOM 358 CB MET A 24 0.837 -15.607 -3.492 1.00 0.00 C ATOM 359 CG MET A 24 1.161 -16.899 -4.250 1.00 0.00 C ATOM 360 SD MET A 24 0.533 -18.409 -3.465 1.00 0.00 S ATOM 361 CE MET A 24 1.739 -18.585 -2.122 1.00 0.00 C ATOM 0 H MET A 24 3.037 -14.939 -4.324 1.00 0.00 H new ATOM 0 HA MET A 24 0.380 -14.497 -5.240 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.469 -15.531 -2.607 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.196 -15.633 -3.145 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.747 -16.829 -5.256 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.243 -16.982 -4.355 1.00 0.00 H new ATOM 0 HE1 MET A 24 1.471 -19.440 -1.502 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.732 -18.740 -2.543 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.740 -17.681 -1.513 1.00 0.00 H new ATOM 371 N GLU A 25 0.276 -12.076 -4.492 1.00 0.00 N ATOM 372 CA GLU A 25 -0.296 -10.829 -4.002 1.00 0.00 C ATOM 373 C GLU A 25 -1.472 -11.090 -3.049 1.00 0.00 C ATOM 374 O GLU A 25 -1.722 -10.271 -2.171 1.00 0.00 O ATOM 375 CB GLU A 25 -0.735 -9.963 -5.194 1.00 0.00 C ATOM 376 CG GLU A 25 -0.747 -8.480 -4.810 1.00 0.00 C ATOM 377 CD GLU A 25 -1.703 -7.659 -5.674 1.00 0.00 C ATOM 378 OE1 GLU A 25 -1.345 -7.407 -6.845 1.00 0.00 O ATOM 379 OE2 GLU A 25 -2.778 -7.301 -5.139 1.00 0.00 O ATOM 0 H GLU A 25 0.334 -12.122 -5.509 1.00 0.00 H new ATOM 0 HA GLU A 25 0.465 -10.294 -3.434 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.058 -10.121 -6.034 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.729 -10.266 -5.524 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.033 -8.382 -3.763 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.261 -8.076 -4.904 1.00 0.00 H new ATOM 386 N SER A 26 -2.145 -12.241 -3.167 1.00 0.00 N ATOM 387 CA SER A 26 -3.145 -12.762 -2.244 1.00 0.00 C ATOM 388 C SER A 26 -2.654 -12.778 -0.791 1.00 0.00 C ATOM 389 O SER A 26 -3.407 -12.441 0.118 1.00 0.00 O ATOM 390 CB SER A 26 -3.494 -14.190 -2.683 1.00 0.00 C ATOM 391 OG SER A 26 -3.635 -14.263 -4.092 1.00 0.00 O ATOM 0 H SER A 26 -1.993 -12.866 -3.958 1.00 0.00 H new ATOM 0 HA SER A 26 -4.017 -12.109 -2.275 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.714 -14.877 -2.355 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.420 -14.507 -2.203 1.00 0.00 H new ATOM 0 HG SER A 26 -3.856 -15.182 -4.352 1.00 0.00 H new ATOM 397 N LYS A 27 -1.388 -13.150 -0.569 1.00 0.00 N ATOM 398 CA LYS A 27 -0.743 -13.129 0.734 1.00 0.00 C ATOM 399 C LYS A 27 -0.425 -11.680 1.103 1.00 0.00 C ATOM 400 O LYS A 27 -0.740 -11.214 2.198 1.00 0.00 O ATOM 401 CB LYS A 27 0.548 -13.967 0.690 1.00 0.00 C ATOM 402 CG LYS A 27 0.344 -15.447 0.312 1.00 0.00 C ATOM 403 CD LYS A 27 0.094 -16.330 1.536 1.00 0.00 C ATOM 404 CE LYS A 27 -0.189 -17.766 1.086 1.00 0.00 C ATOM 405 NZ LYS A 27 -0.411 -18.658 2.237 1.00 0.00 N ATOM 0 H LYS A 27 -0.775 -13.481 -1.314 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.406 -13.557 1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.234 -13.515 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.029 -13.919 1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.500 -15.532 -0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.224 -15.808 -0.220 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.962 -16.309 2.195 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.750 -15.945 2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.066 -17.780 0.439 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.649 -18.135 0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.600 -19.623 1.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.436 -18.663 2.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.226 -18.319 2.787 1.00 0.00 H new ATOM 419 N CYS A 28 0.173 -10.948 0.158 1.00 0.00 N ATOM 420 CA CYS A 28 0.618 -9.578 0.327 1.00 0.00 C ATOM 421 C CYS A 28 -0.539 -8.570 0.401 1.00 0.00 C ATOM 422 O CYS A 28 -0.289 -7.382 0.581 1.00 0.00 O ATOM 423 CB CYS A 28 1.677 -9.334 -0.742 1.00 0.00 C ATOM 424 SG CYS A 28 3.104 -10.417 -0.428 1.00 0.00 S ATOM 0 H CYS A 28 0.363 -11.314 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 28 1.080 -9.416 1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.265 -9.533 -1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.988 -8.290 -0.731 1.00 0.00 H new ATOM 426 N GLN A 29 -1.804 -9.014 0.374 1.00 0.00 N ATOM 427 CA GLN A 29 -2.937 -8.150 0.701 1.00 0.00 C ATOM 428 C GLN A 29 -2.739 -7.520 2.087 1.00 0.00 C ATOM 429 O GLN A 29 -3.124 -6.368 2.270 1.00 0.00 O ATOM 430 CB GLN A 29 -4.281 -8.896 0.657 1.00 0.00 C ATOM 431 CG GLN A 29 -4.681 -9.456 -0.713 1.00 0.00 C ATOM 432 CD GLN A 29 -4.707 -8.416 -1.831 1.00 0.00 C ATOM 433 OE1 GLN A 29 -5.682 -7.691 -2.009 1.00 0.00 O ATOM 434 NE2 GLN A 29 -3.653 -8.359 -2.629 1.00 0.00 N ATOM 0 H GLN A 29 -2.064 -9.969 0.128 1.00 0.00 H new ATOM 0 HA GLN A 29 -2.972 -7.371 -0.060 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.243 -9.720 1.370 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.064 -8.218 0.996 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.985 -10.249 -0.986 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.668 -9.912 -0.633 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.854 -8.971 -2.463 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.640 -7.703 -3.410 1.00 0.00 H new ATOM 443 N ALA A 30 -2.092 -8.230 3.029 1.00 0.00 N ATOM 444 CA ALA A 30 -1.750 -7.738 4.360 1.00 0.00 C ATOM 445 C ALA A 30 -0.906 -6.473 4.283 1.00 0.00 C ATOM 446 O ALA A 30 -1.257 -5.431 4.832 1.00 0.00 O ATOM 447 CB ALA A 30 -0.946 -8.810 5.113 1.00 0.00 C ATOM 0 H ALA A 30 -1.787 -9.191 2.872 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.680 -7.513 4.881 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.691 -8.442 6.107 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.544 -9.716 5.204 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.032 -9.033 4.563 1.00 0.00 H new ATOM 453 N VAL A 31 0.243 -6.594 3.626 1.00 0.00 N ATOM 454 CA VAL A 31 1.240 -5.551 3.542 1.00 0.00 C ATOM 455 C VAL A 31 0.718 -4.403 2.665 1.00 0.00 C ATOM 456 O VAL A 31 0.993 -3.242 2.959 1.00 0.00 O ATOM 457 CB VAL A 31 2.555 -6.201 3.072 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.468 -6.707 1.640 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.770 -5.310 3.240 1.00 0.00 C ATOM 0 H VAL A 31 0.506 -7.444 3.127 1.00 0.00 H new ATOM 0 HA VAL A 31 1.447 -5.084 4.505 1.00 0.00 H new ATOM 0 HB VAL A 31 2.693 -7.055 3.735 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.419 -7.157 1.355 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.677 -7.453 1.565 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.246 -5.874 0.973 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.658 -5.835 2.888 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.635 -4.397 2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.892 -5.056 4.293 1.00 0.00 H new ATOM 469 N ILE A 32 -0.105 -4.697 1.648 1.00 0.00 N ATOM 470 CA ILE A 32 -0.825 -3.698 0.880 1.00 0.00 C ATOM 471 C ILE A 32 -1.728 -2.947 1.855 1.00 0.00 C ATOM 472 O ILE A 32 -1.656 -1.724 1.927 1.00 0.00 O ATOM 473 CB ILE A 32 -1.540 -4.368 -0.316 1.00 0.00 C ATOM 474 CG1 ILE A 32 -0.497 -4.899 -1.327 1.00 0.00 C ATOM 475 CG2 ILE A 32 -2.489 -3.421 -1.065 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.060 -5.937 -2.298 1.00 0.00 C ATOM 0 H ILE A 32 -0.285 -5.653 1.340 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.171 -2.959 0.417 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.135 -5.178 0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.096 -4.061 -1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.336 -5.340 -0.779 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.958 -3.955 -1.892 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.259 -3.062 -0.382 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.925 -2.573 -1.454 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.273 -6.264 -2.977 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.435 -6.793 -1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.874 -5.494 -2.872 1.00 0.00 H new ATOM 488 N GLN A 33 -2.486 -3.642 2.701 1.00 0.00 N ATOM 489 CA GLN A 33 -3.290 -3.002 3.709 1.00 0.00 C ATOM 490 C GLN A 33 -2.462 -2.159 4.675 1.00 0.00 C ATOM 491 O GLN A 33 -3.023 -1.244 5.268 1.00 0.00 O ATOM 492 CB GLN A 33 -4.127 -4.054 4.449 1.00 0.00 C ATOM 493 CG GLN A 33 -5.550 -3.560 4.671 1.00 0.00 C ATOM 494 CD GLN A 33 -6.316 -3.191 3.393 1.00 0.00 C ATOM 495 OE1 GLN A 33 -7.173 -2.311 3.404 1.00 0.00 O ATOM 496 NE2 GLN A 33 -6.007 -3.801 2.251 1.00 0.00 N ATOM 0 H GLN A 33 -2.552 -4.660 2.697 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.961 -2.304 3.208 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.145 -4.980 3.874 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.664 -4.283 5.409 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -6.108 -4.332 5.201 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.518 -2.686 5.322 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.296 -4.532 2.239 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.481 -3.537 1.387 1.00 0.00 H new ATOM 505 N GLU A 34 -1.147 -2.377 4.808 1.00 0.00 N ATOM 506 CA GLU A 34 -0.332 -1.440 5.545 1.00 0.00 C ATOM 507 C GLU A 34 0.038 -0.209 4.694 1.00 0.00 C ATOM 508 O GLU A 34 0.084 0.896 5.244 1.00 0.00 O ATOM 509 CB GLU A 34 0.883 -2.161 6.137 1.00 0.00 C ATOM 510 CG GLU A 34 1.888 -1.171 6.725 1.00 0.00 C ATOM 511 CD GLU A 34 1.351 -0.286 7.859 1.00 0.00 C ATOM 512 OE1 GLU A 34 0.445 -0.746 8.587 1.00 0.00 O ATOM 513 OE2 GLU A 34 1.872 0.846 7.980 1.00 0.00 O ATOM 0 H GLU A 34 -0.647 -3.177 4.421 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.911 -1.044 6.379 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.555 -2.853 6.913 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.367 -2.757 5.363 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.747 -1.729 7.098 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.250 -0.527 5.924 1.00 0.00 H new ATOM 520 N LEU A 35 0.262 -0.339 3.374 1.00 0.00 N ATOM 521 CA LEU A 35 0.461 0.817 2.506 1.00 0.00 C ATOM 522 C LEU A 35 -0.762 1.722 2.578 1.00 0.00 C ATOM 523 O LEU A 35 -0.607 2.925 2.421 1.00 0.00 O ATOM 524 CB LEU A 35 0.769 0.444 1.039 1.00 0.00 C ATOM 525 CG LEU A 35 2.147 0.749 0.469 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.149 0.474 -1.040 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.555 2.212 0.662 1.00 0.00 C ATOM 0 H LEU A 35 0.308 -1.237 2.893 1.00 0.00 H new ATOM 0 HA LEU A 35 1.343 1.341 2.873 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.599 -0.627 0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.035 0.949 0.411 1.00 0.00 H new ATOM 0 HG LEU A 35 2.852 0.112 1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.136 0.692 -1.448 1.00 0.00 H new ATOM 0 HD12 LEU A 35 1.906 -0.573 -1.219 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.407 1.107 -1.526 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.546 2.373 0.237 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.836 2.860 0.161 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.575 2.447 1.726 1.00 0.00 H new ATOM 539 N ARG A 36 -1.950 1.185 2.877 1.00 0.00 N ATOM 540 CA ARG A 36 -3.173 1.960 3.049 1.00 0.00 C ATOM 541 C ARG A 36 -3.024 2.883 4.247 1.00 0.00 C ATOM 542 O ARG A 36 -3.248 4.086 4.132 1.00 0.00 O ATOM 543 CB ARG A 36 -4.373 1.041 3.293 1.00 0.00 C ATOM 544 CG ARG A 36 -4.656 -0.047 2.266 1.00 0.00 C ATOM 545 CD ARG A 36 -5.503 0.449 1.128 1.00 0.00 C ATOM 546 NE ARG A 36 -5.521 -0.509 0.006 1.00 0.00 N ATOM 547 CZ ARG A 36 -6.441 -1.454 -0.234 1.00 0.00 C ATOM 548 NH1 ARG A 36 -7.423 -1.716 0.631 1.00 0.00 N ATOM 549 NH2 ARG A 36 -6.377 -2.163 -1.359 1.00 0.00 N ATOM 0 H ARG A 36 -2.086 0.182 3.007 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.341 2.535 2.139 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.234 0.560 4.261 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.263 1.666 3.372 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.713 -0.428 1.875 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.159 -0.882 2.754 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.521 0.619 1.479 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.121 1.409 0.781 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.750 -0.445 -0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.488 -1.191 1.503 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.108 -2.441 0.420 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.631 -1.986 -2.032 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.074 -2.884 -1.548 1.00 0.00 H new ATOM 563 N LYS A 37 -2.636 2.309 5.391 1.00 0.00 N ATOM 564 CA LYS A 37 -2.496 3.056 6.637 1.00 0.00 C ATOM 565 C LYS A 37 -1.337 4.040 6.557 1.00 0.00 C ATOM 566 O LYS A 37 -1.363 5.082 7.219 1.00 0.00 O ATOM 567 CB LYS A 37 -2.312 2.136 7.860 1.00 0.00 C ATOM 568 CG LYS A 37 -3.617 1.559 8.429 1.00 0.00 C ATOM 569 CD LYS A 37 -4.129 0.342 7.651 1.00 0.00 C ATOM 570 CE LYS A 37 -5.413 -0.248 8.241 1.00 0.00 C ATOM 571 NZ LYS A 37 -5.197 -0.826 9.579 1.00 0.00 N ATOM 0 H LYS A 37 -2.412 1.317 5.475 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.428 3.605 6.771 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.656 1.311 7.582 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.805 2.696 8.646 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.458 1.276 9.470 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.383 2.335 8.423 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.310 0.630 6.615 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.355 -0.426 7.638 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.174 0.530 8.302 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.798 -1.018 7.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.066 -1.302 9.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.419 -1.515 9.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.953 -0.069 10.249 1.00 0.00 H new ATOM 585 N CYS A 38 -0.330 3.725 5.742 1.00 0.00 N ATOM 586 CA CYS A 38 0.682 4.689 5.403 1.00 0.00 C ATOM 587 C CYS A 38 0.069 5.787 4.542 1.00 0.00 C ATOM 588 O CYS A 38 0.220 6.952 4.853 1.00 0.00 O ATOM 589 CB CYS A 38 1.861 4.030 4.702 1.00 0.00 C ATOM 590 SG CYS A 38 3.182 5.243 4.467 1.00 0.00 S ATOM 0 H CYS A 38 -0.205 2.808 5.312 1.00 0.00 H new ATOM 0 HA CYS A 38 1.067 5.134 6.321 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.226 3.190 5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.546 3.629 3.739 1.00 0.00 H new ATOM 592 N CYS A 39 -0.604 5.438 3.451 1.00 0.00 N ATOM 593 CA CYS A 39 -1.047 6.371 2.427 1.00 0.00 C ATOM 594 C CYS A 39 -2.061 7.366 2.953 1.00 0.00 C ATOM 595 O CYS A 39 -1.888 8.577 2.808 1.00 0.00 O ATOM 596 CB CYS A 39 -1.610 5.558 1.280 1.00 0.00 C ATOM 597 SG CYS A 39 -2.210 6.428 -0.184 1.00 0.00 S ATOM 0 H CYS A 39 -0.862 4.472 3.251 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.201 6.970 2.089 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.836 4.861 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.434 4.961 1.671 1.00 0.00 H new ATOM 599 N ALA A 40 -3.094 6.848 3.614 1.00 0.00 N ATOM 600 CA ALA A 40 -4.228 7.630 4.080 1.00 0.00 C ATOM 601 C ALA A 40 -3.855 8.590 5.221 1.00 0.00 C ATOM 602 O ALA A 40 -4.713 9.302 5.738 1.00 0.00 O ATOM 603 CB ALA A 40 -5.357 6.680 4.496 1.00 0.00 C ATOM 0 H ALA A 40 -3.164 5.856 3.843 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.567 8.261 3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.210 7.261 4.846 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.657 6.074 3.641 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.008 6.029 5.297 1.00 0.00 H new ATOM 609 N GLN A 41 -2.582 8.606 5.619 1.00 0.00 N ATOM 610 CA GLN A 41 -2.004 9.464 6.619 1.00 0.00 C ATOM 611 C GLN A 41 -1.643 10.832 6.023 1.00 0.00 C ATOM 612 O GLN A 41 -1.299 11.746 6.769 1.00 0.00 O ATOM 613 CB GLN A 41 -0.740 8.723 7.040 1.00 0.00 C ATOM 614 CG GLN A 41 -0.181 8.926 8.431 1.00 0.00 C ATOM 615 CD GLN A 41 1.008 7.980 8.638 1.00 0.00 C ATOM 616 OE1 GLN A 41 2.154 8.413 8.753 1.00 0.00 O ATOM 617 NE2 GLN A 41 0.782 6.668 8.632 1.00 0.00 N ATOM 0 H GLN A 41 -1.893 7.972 5.215 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.684 9.660 7.448 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -0.932 7.657 6.918 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.045 8.989 6.332 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.135 9.961 8.562 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.951 8.731 9.178 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.170 6.315 8.536 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.561 6.016 8.723 1.00 0.00 H new ATOM 626 N TYR A 42 -1.684 10.959 4.687 1.00 0.00 N ATOM 627 CA TYR A 42 -1.150 12.076 3.941 1.00 0.00 C ATOM 628 C TYR A 42 -2.067 12.480 2.785 1.00 0.00 C ATOM 629 O TYR A 42 -2.885 11.675 2.340 1.00 0.00 O ATOM 630 CB TYR A 42 0.200 11.667 3.336 1.00 0.00 C ATOM 631 CG TYR A 42 1.231 11.160 4.317 1.00 0.00 C ATOM 632 CD1 TYR A 42 2.047 12.046 5.040 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.333 9.783 4.541 1.00 0.00 C ATOM 634 CE1 TYR A 42 2.963 11.549 5.981 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.260 9.272 5.460 1.00 0.00 C ATOM 636 CZ TYR A 42 3.056 10.157 6.218 1.00 0.00 C ATOM 637 OH TYR A 42 3.813 9.684 7.244 1.00 0.00 O ATOM 0 H TYR A 42 -2.109 10.252 4.088 1.00 0.00 H new ATOM 0 HA TYR A 42 -1.053 12.917 4.628 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.023 10.892 2.590 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.617 12.526 2.810 1.00 0.00 H new ATOM 0 HD1 TYR A 42 1.970 13.110 4.872 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.690 9.105 3.999 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.599 12.231 6.526 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.365 8.205 5.587 1.00 0.00 H new ATOM 0 HH TYR A 42 3.311 8.997 7.731 1.00 0.00 H new ATOM 647 N PRO A 43 -1.903 13.701 2.241 1.00 0.00 N ATOM 648 CA PRO A 43 -2.513 14.057 0.966 1.00 0.00 C ATOM 649 C PRO A 43 -1.763 13.295 -0.140 1.00 0.00 C ATOM 650 O PRO A 43 -0.545 13.134 -0.062 1.00 0.00 O ATOM 651 CB PRO A 43 -2.333 15.574 0.854 1.00 0.00 C ATOM 652 CG PRO A 43 -1.063 15.853 1.664 1.00 0.00 C ATOM 653 CD PRO A 43 -1.110 14.803 2.775 1.00 0.00 C ATOM 0 HA PRO A 43 -3.568 13.798 0.881 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.222 15.888 -0.184 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.192 16.110 1.259 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.166 15.751 1.053 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.059 16.865 2.068 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.107 14.470 3.042 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.563 15.209 3.679 1.00 0.00 H new ATOM 661 N LYS A 44 -2.449 12.856 -1.200 1.00 0.00 N ATOM 662 CA LYS A 44 -1.911 11.969 -2.217 1.00 0.00 C ATOM 663 C LYS A 44 -0.590 12.442 -2.826 1.00 0.00 C ATOM 664 O LYS A 44 0.335 11.648 -2.985 1.00 0.00 O ATOM 665 CB LYS A 44 -3.037 11.873 -3.245 1.00 0.00 C ATOM 666 CG LYS A 44 -2.802 10.906 -4.397 1.00 0.00 C ATOM 667 CD LYS A 44 -4.047 11.004 -5.281 1.00 0.00 C ATOM 668 CE LYS A 44 -3.887 10.247 -6.604 1.00 0.00 C ATOM 669 NZ LYS A 44 -4.017 8.792 -6.436 1.00 0.00 N ATOM 0 H LYS A 44 -3.419 13.119 -1.372 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.636 11.001 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.951 11.578 -2.729 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.211 12.866 -3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.904 11.172 -4.955 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.660 9.889 -4.032 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.905 10.606 -4.740 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.259 12.053 -5.489 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.638 10.597 -7.313 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.912 10.475 -7.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.479 8.307 -7.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.645 8.515 -5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.019 8.523 -6.502 1.00 0.00 H new ATOM 683 N GLY A 45 -0.466 13.747 -3.086 1.00 0.00 N ATOM 684 CA GLY A 45 0.718 14.350 -3.681 1.00 0.00 C ATOM 685 C GLY A 45 1.964 14.254 -2.798 1.00 0.00 C ATOM 686 O GLY A 45 3.052 14.586 -3.261 1.00 0.00 O ATOM 0 H GLY A 45 -1.203 14.422 -2.883 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.921 13.865 -4.636 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.513 15.399 -3.893 1.00 0.00 H new ATOM 690 N ARG A 46 1.838 13.792 -1.545 1.00 0.00 N ATOM 691 CA ARG A 46 2.962 13.521 -0.676 1.00 0.00 C ATOM 692 C ARG A 46 3.754 12.293 -1.143 1.00 0.00 C ATOM 693 O ARG A 46 4.912 12.127 -0.755 1.00 0.00 O ATOM 694 CB ARG A 46 2.372 13.313 0.726 1.00 0.00 C ATOM 695 CG ARG A 46 3.374 13.220 1.869 1.00 0.00 C ATOM 696 CD ARG A 46 3.860 14.571 2.421 1.00 0.00 C ATOM 697 NE ARG A 46 4.723 15.297 1.473 1.00 0.00 N ATOM 698 CZ ARG A 46 5.935 14.890 1.066 1.00 0.00 C ATOM 699 NH1 ARG A 46 6.531 13.868 1.676 1.00 0.00 N ATOM 700 NH2 ARG A 46 6.540 15.484 0.038 1.00 0.00 N ATOM 0 H ARG A 46 0.934 13.598 -1.114 1.00 0.00 H new ATOM 0 HA ARG A 46 3.674 14.347 -0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.688 14.136 0.936 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.778 12.399 0.716 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.922 12.654 2.683 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.239 12.652 1.528 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.997 15.190 2.667 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.407 14.404 3.349 1.00 0.00 H new ATOM 0 HE ARG A 46 4.372 16.178 1.097 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.066 13.396 2.451 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.452 13.557 1.368 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.082 16.255 -0.447 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.461 15.167 -0.264 1.00 0.00 H new ATOM 714 N SER A 47 3.154 11.398 -1.940 1.00 0.00 N ATOM 715 CA SER A 47 3.768 10.125 -2.238 1.00 0.00 C ATOM 716 C SER A 47 3.372 9.583 -3.602 1.00 0.00 C ATOM 717 O SER A 47 2.205 9.552 -3.999 1.00 0.00 O ATOM 718 CB SER A 47 3.470 9.173 -1.083 1.00 0.00 C ATOM 719 OG SER A 47 3.615 7.812 -1.419 1.00 0.00 O ATOM 0 H SER A 47 2.247 11.544 -2.382 1.00 0.00 H new ATOM 0 HA SER A 47 4.848 10.246 -2.319 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.135 9.406 -0.251 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.452 9.346 -0.735 1.00 0.00 H new ATOM 0 HG SER A 47 4.426 7.456 -0.999 1.00 0.00 H new ATOM 725 N VAL A 48 4.399 9.103 -4.298 1.00 0.00 N ATOM 726 CA VAL A 48 4.308 8.450 -5.585 1.00 0.00 C ATOM 727 C VAL A 48 3.588 7.120 -5.401 1.00 0.00 C ATOM 728 O VAL A 48 2.604 6.846 -6.084 1.00 0.00 O ATOM 729 CB VAL A 48 5.703 8.251 -6.215 1.00 0.00 C ATOM 730 CG1 VAL A 48 5.527 7.817 -7.676 1.00 0.00 C ATOM 731 CG2 VAL A 48 6.578 9.516 -6.158 1.00 0.00 C ATOM 0 H VAL A 48 5.358 9.166 -3.957 1.00 0.00 H new ATOM 0 HA VAL A 48 3.743 9.079 -6.274 1.00 0.00 H new ATOM 0 HB VAL A 48 6.218 7.486 -5.634 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.506 7.673 -8.133 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.968 6.882 -7.713 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.982 8.587 -8.221 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.545 9.310 -6.617 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.085 10.324 -6.698 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.725 9.810 -5.119 1.00 0.00 H new ATOM 741 N VAL A 49 4.057 6.291 -4.464 1.00 0.00 N ATOM 742 CA VAL A 49 3.482 4.972 -4.272 1.00 0.00 C ATOM 743 C VAL A 49 2.028 5.099 -3.809 1.00 0.00 C ATOM 744 O VAL A 49 1.184 4.394 -4.346 1.00 0.00 O ATOM 745 CB VAL A 49 4.356 4.102 -3.351 1.00 0.00 C ATOM 746 CG1 VAL A 49 5.846 4.205 -3.714 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.195 4.471 -1.877 1.00 0.00 C ATOM 0 H VAL A 49 4.828 6.515 -3.835 1.00 0.00 H new ATOM 0 HA VAL A 49 3.464 4.443 -5.225 1.00 0.00 H new ATOM 0 HB VAL A 49 4.009 3.080 -3.503 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.429 3.576 -3.041 1.00 0.00 H new ATOM 0 HG12 VAL A 49 5.994 3.872 -4.741 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.173 5.240 -3.618 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.832 3.829 -1.269 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.483 5.512 -1.729 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.155 4.336 -1.580 1.00 0.00 H new ATOM 757 N CYS A 50 1.721 6.032 -2.893 1.00 0.00 N ATOM 758 CA CYS A 50 0.381 6.323 -2.388 1.00 0.00 C ATOM 759 C CYS A 50 -0.504 6.863 -3.524 1.00 0.00 C ATOM 760 O CYS A 50 -1.707 6.594 -3.552 1.00 0.00 O ATOM 761 CB CYS A 50 0.518 7.369 -1.276 1.00 0.00 C ATOM 762 SG CYS A 50 -0.978 8.020 -0.494 1.00 0.00 S ATOM 0 H CYS A 50 2.434 6.626 -2.470 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.086 5.418 -1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.137 6.935 -0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.069 8.215 -1.686 1.00 0.00 H new ATOM 764 N SER A 51 0.085 7.559 -4.507 1.00 0.00 N ATOM 765 CA SER A 51 -0.607 7.942 -5.727 1.00 0.00 C ATOM 766 C SER A 51 -0.952 6.707 -6.572 1.00 0.00 C ATOM 767 O SER A 51 -2.013 6.680 -7.196 1.00 0.00 O ATOM 768 CB SER A 51 0.205 8.971 -6.521 1.00 0.00 C ATOM 769 OG SER A 51 0.434 10.139 -5.755 1.00 0.00 O ATOM 0 H SER A 51 1.056 7.868 -4.470 1.00 0.00 H new ATOM 0 HA SER A 51 -1.547 8.419 -5.451 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.158 8.535 -6.819 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.327 9.231 -7.436 1.00 0.00 H new ATOM 0 HG SER A 51 0.942 9.908 -4.949 1.00 0.00 H new ATOM 775 N GLY A 52 -0.118 5.654 -6.537 1.00 0.00 N ATOM 776 CA GLY A 52 -0.474 4.344 -7.097 1.00 0.00 C ATOM 777 C GLY A 52 -1.603 3.700 -6.321 1.00 0.00 C ATOM 778 O GLY A 52 -2.425 2.947 -6.836 1.00 0.00 O ATOM 0 H GLY A 52 0.814 5.688 -6.123 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.768 4.460 -8.140 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.399 3.691 -7.082 1.00 0.00 H new ATOM 782 N PHE A 53 -1.585 3.983 -5.036 1.00 0.00 N ATOM 783 CA PHE A 53 -2.334 3.298 -4.039 1.00 0.00 C ATOM 784 C PHE A 53 -3.772 3.711 -3.903 1.00 0.00 C ATOM 785 O PHE A 53 -4.646 2.859 -3.839 1.00 0.00 O ATOM 786 CB PHE A 53 -1.577 3.515 -2.752 1.00 0.00 C ATOM 787 CG PHE A 53 -1.582 2.255 -2.021 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.906 1.156 -2.577 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.336 2.171 -0.861 1.00 0.00 C ATOM 790 CE1 PHE A 53 -1.000 -0.079 -1.944 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.401 0.944 -0.248 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.767 -0.173 -0.779 1.00 0.00 C ATOM 0 H PHE A 53 -1.015 4.737 -4.653 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.417 2.249 -4.322 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.555 3.834 -2.958 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.044 4.303 -2.161 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.324 1.268 -3.480 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.849 3.031 -0.458 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.492 -0.945 -2.343 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.960 0.844 0.671 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.868 -1.128 -0.284 1.00 0.00 H new ATOM 802 N GLU A 54 -4.037 5.008 -3.892 1.00 0.00 N ATOM 803 CA GLU A 54 -5.401 5.488 -3.983 1.00 0.00 C ATOM 804 C GLU A 54 -6.023 5.073 -5.331 1.00 0.00 C ATOM 805 O GLU A 54 -7.229 4.825 -5.384 1.00 0.00 O ATOM 806 CB GLU A 54 -5.449 6.987 -3.687 1.00 0.00 C ATOM 807 CG GLU A 54 -5.218 7.232 -2.186 1.00 0.00 C ATOM 808 CD GLU A 54 -5.045 8.723 -1.899 1.00 0.00 C ATOM 809 OE1 GLU A 54 -6.057 9.449 -2.025 1.00 0.00 O ATOM 810 OE2 GLU A 54 -3.903 9.128 -1.589 1.00 0.00 O ATOM 0 H GLU A 54 -3.330 5.740 -3.821 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.025 5.020 -3.222 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.689 7.506 -4.270 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.414 7.395 -3.987 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.061 6.843 -1.616 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.332 6.689 -1.856 1.00 0.00 H new