USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=8 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= 0.679 K(o=1.3,f=-4) USER MOD Set 1.2: A 19 GLN : amide:sc= 0.585 K(o=1.3,f=-3!) USER MOD Set 2.1: A 8 GLN : amide:sc= 1.04 K(o=2,f=0.97) USER MOD Set 2.2: A 12 CYS SG : rot 70:sc= 0.998 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0.631 K(o=0.63,f=-9.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.2 K(o=1.2,f=-0.14) 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 -122:sc= -0.0107 (180deg=-0.291) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0496 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0.936 K(o=0.94,f=-0.013) USER MOD Single : A 33 GLN : amide:sc= -0.333 K(o=-0.33,f=-1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.61 K(o=0.61,f=-0.024) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 104:sc= 1.21 USER MOD Single : A 51 SER OG : rot 92:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.273 10.611 1.000 1.00 0.00 N ATOM 74 CA ASP A 5 8.029 9.902 0.767 1.00 0.00 C ATOM 75 C ASP A 5 7.906 8.865 1.898 1.00 0.00 C ATOM 76 O ASP A 5 8.651 7.886 1.913 1.00 0.00 O ATOM 77 CB ASP A 5 8.088 9.243 -0.621 1.00 0.00 C ATOM 78 CG ASP A 5 6.826 8.471 -1.007 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.153 7.897 -0.117 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.506 8.464 -2.215 1.00 0.00 O ATOM 0 HA ASP A 5 7.158 10.557 0.775 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.270 10.015 -1.369 1.00 0.00 H new ATOM 0 HB3 ASP A 5 8.939 8.563 -0.651 1.00 0.00 H new ATOM 85 N PRO A 6 6.979 9.053 2.852 1.00 0.00 N ATOM 86 CA PRO A 6 6.883 8.286 4.095 1.00 0.00 C ATOM 87 C PRO A 6 6.468 6.836 3.888 1.00 0.00 C ATOM 88 O PRO A 6 6.604 6.007 4.789 1.00 0.00 O ATOM 89 CB PRO A 6 5.803 8.978 4.905 1.00 0.00 C ATOM 90 CG PRO A 6 4.918 9.659 3.870 1.00 0.00 C ATOM 91 CD PRO A 6 5.880 9.984 2.746 1.00 0.00 C ATOM 0 HA PRO A 6 7.861 8.257 4.575 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.236 8.263 5.501 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.231 9.702 5.598 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.114 9.003 3.534 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.450 10.558 4.271 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.388 9.892 1.778 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.235 11.011 2.827 1.00 0.00 H new ATOM 99 N CYS A 7 5.905 6.573 2.710 1.00 0.00 N ATOM 100 CA CYS A 7 5.252 5.358 2.316 1.00 0.00 C ATOM 101 C CYS A 7 6.110 4.537 1.368 1.00 0.00 C ATOM 102 O CYS A 7 5.793 3.387 1.053 1.00 0.00 O ATOM 103 CB CYS A 7 3.926 5.768 1.680 1.00 0.00 C ATOM 104 SG CYS A 7 2.718 6.451 2.853 1.00 0.00 S ATOM 0 H CYS A 7 5.901 7.265 1.961 1.00 0.00 H new ATOM 0 HA CYS A 7 5.082 4.711 3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.121 6.508 0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.488 4.900 1.188 1.00 0.00 H new ATOM 106 N GLN A 8 7.209 5.129 0.903 1.00 0.00 N ATOM 107 CA GLN A 8 8.015 4.538 -0.139 1.00 0.00 C ATOM 108 C GLN A 8 8.714 3.249 0.342 1.00 0.00 C ATOM 109 O GLN A 8 9.023 2.378 -0.477 1.00 0.00 O ATOM 110 CB GLN A 8 8.919 5.655 -0.674 1.00 0.00 C ATOM 111 CG GLN A 8 10.073 5.183 -1.540 1.00 0.00 C ATOM 112 CD GLN A 8 9.616 4.664 -2.904 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.487 5.424 -3.855 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.342 3.373 -3.022 1.00 0.00 N ATOM 0 H GLN A 8 7.556 6.026 1.242 1.00 0.00 H new ATOM 0 HA GLN A 8 7.423 4.168 -0.976 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.310 6.350 -1.253 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.322 6.212 0.171 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.773 6.006 -1.685 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.614 4.393 -1.018 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.454 2.752 -2.220 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.019 3.000 -3.914 1.00 0.00 H new ATOM 123 N LYS A 9 8.902 3.071 1.655 1.00 0.00 N ATOM 124 CA LYS A 9 9.429 1.832 2.215 1.00 0.00 C ATOM 125 C LYS A 9 8.391 0.715 2.087 1.00 0.00 C ATOM 126 O LYS A 9 8.687 -0.390 1.650 1.00 0.00 O ATOM 127 CB LYS A 9 9.829 2.041 3.685 1.00 0.00 C ATOM 128 CG LYS A 9 10.782 0.932 4.154 1.00 0.00 C ATOM 129 CD LYS A 9 11.181 1.128 5.620 1.00 0.00 C ATOM 130 CE LYS A 9 12.124 0.003 6.053 1.00 0.00 C ATOM 131 NZ LYS A 9 12.532 0.152 7.462 1.00 0.00 N ATOM 0 H LYS A 9 8.692 3.784 2.354 1.00 0.00 H new ATOM 0 HA LYS A 9 10.319 1.540 1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.309 3.013 3.801 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.937 2.049 4.312 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.302 -0.039 4.032 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.675 0.928 3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.669 2.094 5.748 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.292 1.134 6.251 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.631 -0.959 5.916 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.008 0.002 5.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.170 -0.626 7.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.024 1.060 7.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.690 0.128 8.072 1.00 0.00 H new ATOM 145 N GLN A 10 7.157 1.026 2.457 1.00 0.00 N ATOM 146 CA GLN A 10 6.028 0.131 2.579 1.00 0.00 C ATOM 147 C GLN A 10 5.684 -0.401 1.182 1.00 0.00 C ATOM 148 O GLN A 10 5.473 -1.598 1.022 1.00 0.00 O ATOM 149 CB GLN A 10 4.863 0.873 3.269 1.00 0.00 C ATOM 150 CG GLN A 10 5.156 1.398 4.701 1.00 0.00 C ATOM 151 CD GLN A 10 5.866 2.763 4.788 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.689 3.132 3.962 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.577 3.587 5.779 1.00 0.00 N ATOM 0 H GLN A 10 6.906 1.985 2.697 1.00 0.00 H new ATOM 0 HA GLN A 10 6.255 -0.731 3.207 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.573 1.718 2.644 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.005 0.202 3.316 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.212 1.467 5.242 1.00 0.00 H new ATOM 0 HG3 GLN A 10 5.767 0.659 5.219 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.895 3.314 6.487 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.035 4.496 5.836 1.00 0.00 H new ATOM 162 N ALA A 11 5.739 0.466 0.162 1.00 0.00 N ATOM 163 CA ALA A 11 5.669 0.132 -1.257 1.00 0.00 C ATOM 164 C ALA A 11 6.673 -0.945 -1.659 1.00 0.00 C ATOM 165 O ALA A 11 6.325 -1.866 -2.395 1.00 0.00 O ATOM 166 CB ALA A 11 5.918 1.397 -2.075 1.00 0.00 C ATOM 0 H ALA A 11 5.839 1.469 0.318 1.00 0.00 H new ATOM 0 HA ALA A 11 4.675 -0.270 -1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.868 1.159 -3.138 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.159 2.141 -1.834 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.905 1.795 -1.838 1.00 0.00 H new ATOM 172 N CYS A 12 7.910 -0.844 -1.168 1.00 0.00 N ATOM 173 CA CYS A 12 8.916 -1.867 -1.415 1.00 0.00 C ATOM 174 C CYS A 12 8.459 -3.211 -0.841 1.00 0.00 C ATOM 175 O CYS A 12 8.550 -4.246 -1.503 1.00 0.00 O ATOM 176 CB CYS A 12 10.274 -1.474 -0.828 1.00 0.00 C ATOM 177 SG CYS A 12 10.880 0.077 -1.552 1.00 0.00 S ATOM 0 H CYS A 12 8.234 -0.063 -0.598 1.00 0.00 H new ATOM 0 HA CYS A 12 9.035 -1.962 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.188 -1.364 0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.996 -2.270 -1.011 1.00 0.00 H new ATOM 0 HG CYS A 12 10.143 1.065 -1.140 1.00 0.00 H new ATOM 182 N GLU A 13 7.939 -3.186 0.390 1.00 0.00 N ATOM 183 CA GLU A 13 7.446 -4.374 1.067 1.00 0.00 C ATOM 184 C GLU A 13 6.249 -4.999 0.355 1.00 0.00 C ATOM 185 O GLU A 13 6.051 -6.197 0.518 1.00 0.00 O ATOM 186 CB GLU A 13 7.096 -4.105 2.540 1.00 0.00 C ATOM 187 CG GLU A 13 8.229 -3.468 3.351 1.00 0.00 C ATOM 188 CD GLU A 13 9.571 -4.183 3.174 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.627 -5.391 3.495 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.515 -3.521 2.687 1.00 0.00 O ATOM 0 H GLU A 13 7.851 -2.333 0.942 1.00 0.00 H new ATOM 0 HA GLU A 13 8.269 -5.088 1.035 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.224 -3.452 2.581 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.812 -5.046 3.011 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.338 -2.425 3.054 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.959 -3.472 4.407 1.00 0.00 H new ATOM 197 N ILE A 14 5.487 -4.262 -0.466 1.00 0.00 N ATOM 198 CA ILE A 14 4.456 -4.853 -1.305 1.00 0.00 C ATOM 199 C ILE A 14 5.092 -5.876 -2.231 1.00 0.00 C ATOM 200 O ILE A 14 4.668 -7.033 -2.272 1.00 0.00 O ATOM 201 CB ILE A 14 3.716 -3.803 -2.137 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.171 -2.628 -1.336 1.00 0.00 C ATOM 203 CG2 ILE A 14 2.599 -4.444 -2.968 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.097 -2.964 -0.327 1.00 0.00 C ATOM 0 H ILE A 14 5.573 -3.250 -0.561 1.00 0.00 H new ATOM 0 HA ILE A 14 3.725 -5.329 -0.651 1.00 0.00 H new ATOM 0 HB ILE A 14 4.474 -3.385 -2.800 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.001 -2.154 -0.812 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.771 -1.891 -2.033 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.090 -3.675 -3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.027 -5.185 -3.643 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.884 -4.929 -2.304 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.782 -2.055 0.185 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.243 -3.407 -0.839 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.491 -3.673 0.401 1.00 0.00 H new ATOM 216 N GLN A 15 6.103 -5.425 -2.978 1.00 0.00 N ATOM 217 CA GLN A 15 6.783 -6.256 -3.943 1.00 0.00 C ATOM 218 C GLN A 15 7.418 -7.419 -3.207 1.00 0.00 C ATOM 219 O GLN A 15 7.153 -8.570 -3.533 1.00 0.00 O ATOM 220 CB GLN A 15 7.806 -5.446 -4.757 1.00 0.00 C ATOM 221 CG GLN A 15 7.162 -4.761 -5.973 1.00 0.00 C ATOM 222 CD GLN A 15 6.650 -5.750 -7.030 1.00 0.00 C ATOM 223 OE1 GLN A 15 6.833 -6.962 -6.938 1.00 0.00 O ATOM 224 NE2 GLN A 15 5.980 -5.250 -8.060 1.00 0.00 N ATOM 0 H GLN A 15 6.464 -4.473 -2.922 1.00 0.00 H new ATOM 0 HA GLN A 15 6.070 -6.646 -4.670 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.264 -4.692 -4.116 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.605 -6.106 -5.094 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.332 -4.141 -5.634 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.891 -4.094 -6.433 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.831 -4.243 -8.131 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.614 -5.872 -8.781 1.00 0.00 H new ATOM 233 N LYS A 16 8.190 -7.149 -2.159 1.00 0.00 N ATOM 234 CA LYS A 16 8.909 -8.222 -1.496 1.00 0.00 C ATOM 235 C LYS A 16 7.957 -9.178 -0.782 1.00 0.00 C ATOM 236 O LYS A 16 8.255 -10.368 -0.736 1.00 0.00 O ATOM 237 CB LYS A 16 9.908 -7.619 -0.499 1.00 0.00 C ATOM 238 CG LYS A 16 10.983 -6.732 -1.156 1.00 0.00 C ATOM 239 CD LYS A 16 11.422 -5.585 -0.234 1.00 0.00 C ATOM 240 CE LYS A 16 12.010 -6.051 1.103 1.00 0.00 C ATOM 241 NZ LYS A 16 13.256 -6.819 0.926 1.00 0.00 N ATOM 0 H LYS A 16 8.330 -6.220 -1.761 1.00 0.00 H new ATOM 0 HA LYS A 16 9.443 -8.799 -2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.362 -7.028 0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.399 -8.427 0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.849 -7.342 -1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.594 -6.320 -2.087 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.163 -4.978 -0.754 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.564 -4.942 -0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.206 -5.184 1.734 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.277 -6.666 1.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.617 -7.113 1.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.065 -7.661 0.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.965 -6.225 0.451 1.00 0.00 H new ATOM 255 N CYS A 17 6.801 -8.709 -0.286 1.00 0.00 N ATOM 256 CA CYS A 17 5.752 -9.598 0.187 1.00 0.00 C ATOM 257 C CYS A 17 5.339 -10.507 -0.956 1.00 0.00 C ATOM 258 O CYS A 17 5.245 -11.716 -0.764 1.00 0.00 O ATOM 259 CB CYS A 17 4.536 -8.813 0.687 1.00 0.00 C ATOM 260 SG CYS A 17 3.061 -9.817 1.042 1.00 0.00 S ATOM 0 H CYS A 17 6.578 -7.717 -0.206 1.00 0.00 H new ATOM 0 HA CYS A 17 6.136 -10.182 1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.817 -8.276 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.275 -8.063 -0.060 1.00 0.00 H new ATOM 262 N LEU A 18 5.097 -9.936 -2.138 1.00 0.00 N ATOM 263 CA LEU A 18 4.716 -10.682 -3.319 1.00 0.00 C ATOM 264 C LEU A 18 5.778 -11.732 -3.652 1.00 0.00 C ATOM 265 O LEU A 18 5.423 -12.887 -3.876 1.00 0.00 O ATOM 266 CB LEU A 18 4.437 -9.715 -4.492 1.00 0.00 C ATOM 267 CG LEU A 18 2.954 -9.739 -4.894 1.00 0.00 C ATOM 268 CD1 LEU A 18 2.181 -8.640 -4.157 1.00 0.00 C ATOM 269 CD2 LEU A 18 2.780 -9.494 -6.400 1.00 0.00 C ATOM 0 H LEU A 18 5.163 -8.930 -2.294 1.00 0.00 H new ATOM 0 HA LEU A 18 3.790 -11.224 -3.127 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.723 -8.702 -4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.053 -9.991 -5.348 1.00 0.00 H new ATOM 0 HG LEU A 18 2.570 -10.725 -4.631 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.133 -8.671 -4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.259 -8.799 -3.081 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.601 -7.667 -4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.720 -9.517 -6.652 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.194 -8.520 -6.660 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.303 -10.271 -6.958 1.00 0.00 H new ATOM 281 N GLN A 19 7.062 -11.363 -3.655 1.00 0.00 N ATOM 282 CA GLN A 19 8.176 -12.288 -3.835 1.00 0.00 C ATOM 283 C GLN A 19 8.180 -13.383 -2.766 1.00 0.00 C ATOM 284 O GLN A 19 8.341 -14.554 -3.105 1.00 0.00 O ATOM 285 CB GLN A 19 9.513 -11.530 -3.936 1.00 0.00 C ATOM 286 CG GLN A 19 9.779 -10.847 -5.297 1.00 0.00 C ATOM 287 CD GLN A 19 9.132 -9.471 -5.516 1.00 0.00 C ATOM 288 OE1 GLN A 19 9.725 -8.465 -5.142 1.00 0.00 O ATOM 289 NE2 GLN A 19 7.957 -9.371 -6.147 1.00 0.00 N ATOM 0 H GLN A 19 7.358 -10.395 -3.530 1.00 0.00 H new ATOM 0 HA GLN A 19 8.041 -12.804 -4.786 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.542 -10.771 -3.154 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.325 -12.228 -3.733 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.857 -10.740 -5.419 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.434 -11.515 -6.086 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.470 -10.213 -6.455 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.548 -8.453 -6.320 1.00 0.00 H new ATOM 298 N ALA A 20 7.919 -13.035 -1.505 1.00 0.00 N ATOM 299 CA ALA A 20 7.775 -13.988 -0.415 1.00 0.00 C ATOM 300 C ALA A 20 6.512 -14.863 -0.524 1.00 0.00 C ATOM 301 O ALA A 20 6.394 -15.823 0.234 1.00 0.00 O ATOM 302 CB ALA A 20 7.805 -13.230 0.920 1.00 0.00 C ATOM 0 H ALA A 20 7.801 -12.065 -1.213 1.00 0.00 H new ATOM 0 HA ALA A 20 8.613 -14.682 -0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.698 -13.937 1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.753 -12.702 1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.985 -12.512 0.949 1.00 0.00 H new ATOM 308 N ASN A 21 5.571 -14.554 -1.433 1.00 0.00 N ATOM 309 CA ASN A 21 4.264 -15.201 -1.514 1.00 0.00 C ATOM 310 C ASN A 21 3.947 -15.714 -2.924 1.00 0.00 C ATOM 311 O ASN A 21 2.809 -16.119 -3.164 1.00 0.00 O ATOM 312 CB ASN A 21 3.186 -14.240 -0.989 1.00 0.00 C ATOM 313 CG ASN A 21 3.203 -14.176 0.535 1.00 0.00 C ATOM 314 OD1 ASN A 21 2.596 -14.998 1.210 1.00 0.00 O ATOM 315 ND2 ASN A 21 3.899 -13.207 1.104 1.00 0.00 N ATOM 0 H ASN A 21 5.707 -13.833 -2.142 1.00 0.00 H new ATOM 0 HA ASN A 21 4.280 -16.089 -0.882 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.351 -13.244 -1.400 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.204 -14.567 -1.331 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.937 -13.135 2.121 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.399 -12.531 0.526 1.00 0.00 H new ATOM 322 N SER A 22 4.906 -15.703 -3.862 1.00 0.00 N ATOM 323 CA SER A 22 4.722 -16.213 -5.224 1.00 0.00 C ATOM 324 C SER A 22 3.622 -15.433 -5.940 1.00 0.00 C ATOM 325 O SER A 22 2.810 -15.979 -6.686 1.00 0.00 O ATOM 326 CB SER A 22 4.460 -17.719 -5.238 1.00 0.00 C ATOM 327 OG SER A 22 5.453 -18.416 -4.506 1.00 0.00 O ATOM 0 H SER A 22 5.842 -15.335 -3.691 1.00 0.00 H new ATOM 0 HA SER A 22 5.652 -16.060 -5.771 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.478 -17.924 -4.812 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.442 -18.079 -6.267 1.00 0.00 H new ATOM 0 HG SER A 22 5.262 -19.377 -4.529 1.00 0.00 H new ATOM 333 N TYR A 23 3.619 -14.128 -5.681 1.00 0.00 N ATOM 334 CA TYR A 23 2.868 -13.096 -6.357 1.00 0.00 C ATOM 335 C TYR A 23 1.372 -13.108 -6.061 1.00 0.00 C ATOM 336 O TYR A 23 0.587 -12.405 -6.698 1.00 0.00 O ATOM 337 CB TYR A 23 3.301 -13.065 -7.826 1.00 0.00 C ATOM 338 CG TYR A 23 4.817 -13.079 -7.990 1.00 0.00 C ATOM 339 CD1 TYR A 23 5.617 -12.367 -7.081 1.00 0.00 C ATOM 340 CD2 TYR A 23 5.444 -13.909 -8.938 1.00 0.00 C ATOM 341 CE1 TYR A 23 7.002 -12.412 -7.128 1.00 0.00 C ATOM 342 CE2 TYR A 23 6.849 -14.002 -8.974 1.00 0.00 C ATOM 343 CZ TYR A 23 7.640 -13.236 -8.080 1.00 0.00 C ATOM 344 OH TYR A 23 9.000 -13.322 -8.093 1.00 0.00 O ATOM 0 H TYR A 23 4.192 -13.743 -4.930 1.00 0.00 H new ATOM 0 HA TYR A 23 3.116 -12.118 -5.944 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.875 -13.924 -8.345 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.896 -12.172 -8.302 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.138 -11.766 -6.322 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.848 -14.475 -9.638 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.589 -11.821 -6.441 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.326 -14.660 -9.686 1.00 0.00 H new ATOM 0 HH TYR A 23 9.282 -13.931 -8.807 1.00 0.00 H new ATOM 354 N MET A 24 1.004 -13.840 -5.012 1.00 0.00 N ATOM 355 CA MET A 24 -0.316 -13.845 -4.434 1.00 0.00 C ATOM 356 C MET A 24 -0.573 -12.522 -3.714 1.00 0.00 C ATOM 357 O MET A 24 -0.410 -12.412 -2.497 1.00 0.00 O ATOM 358 CB MET A 24 -0.504 -15.069 -3.523 1.00 0.00 C ATOM 359 CG MET A 24 -0.303 -16.370 -4.309 1.00 0.00 C ATOM 360 SD MET A 24 -1.002 -17.856 -3.539 1.00 0.00 S ATOM 361 CE MET A 24 0.037 -17.983 -2.059 1.00 0.00 C ATOM 0 H MET A 24 1.650 -14.466 -4.531 1.00 0.00 H new ATOM 0 HA MET A 24 -1.062 -13.932 -5.224 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.205 -15.025 -2.697 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.503 -15.053 -3.087 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.746 -16.250 -5.298 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.766 -16.525 -4.456 1.00 0.00 H new ATOM 0 HE1 MET A 24 0.541 -18.950 -2.050 1.00 0.00 H new ATOM 0 HE2 MET A 24 0.781 -17.186 -2.067 1.00 0.00 H new ATOM 0 HE3 MET A 24 -0.585 -17.889 -1.169 1.00 0.00 H new ATOM 371 N GLU A 25 -1.039 -11.518 -4.465 1.00 0.00 N ATOM 372 CA GLU A 25 -1.547 -10.262 -3.931 1.00 0.00 C ATOM 373 C GLU A 25 -2.627 -10.509 -2.864 1.00 0.00 C ATOM 374 O GLU A 25 -2.784 -9.684 -1.968 1.00 0.00 O ATOM 375 CB GLU A 25 -2.089 -9.407 -5.094 1.00 0.00 C ATOM 376 CG GLU A 25 -2.135 -7.922 -4.712 1.00 0.00 C ATOM 377 CD GLU A 25 -2.812 -7.005 -5.739 1.00 0.00 C ATOM 378 OE1 GLU A 25 -3.609 -7.520 -6.556 1.00 0.00 O ATOM 379 OE2 GLU A 25 -2.532 -5.785 -5.690 1.00 0.00 O ATOM 0 H GLU A 25 -1.072 -11.563 -5.483 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.737 -9.723 -3.440 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.458 -9.540 -5.973 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.088 -9.747 -5.365 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.658 -7.824 -3.761 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.115 -7.572 -4.553 1.00 0.00 H new ATOM 386 N SER A 26 -3.310 -11.662 -2.914 1.00 0.00 N ATOM 387 CA SER A 26 -4.229 -12.194 -1.914 1.00 0.00 C ATOM 388 C SER A 26 -3.609 -12.277 -0.514 1.00 0.00 C ATOM 389 O SER A 26 -4.285 -11.996 0.472 1.00 0.00 O ATOM 390 CB SER A 26 -4.658 -13.599 -2.355 1.00 0.00 C ATOM 391 OG SER A 26 -4.937 -13.636 -3.745 1.00 0.00 O ATOM 0 H SER A 26 -3.224 -12.288 -3.715 1.00 0.00 H new ATOM 0 HA SER A 26 -5.078 -11.513 -1.846 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.869 -14.314 -2.120 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.542 -13.905 -1.795 1.00 0.00 H new ATOM 0 HG SER A 26 -5.206 -14.543 -4.001 1.00 0.00 H new ATOM 397 N LYS A 27 -2.330 -12.653 -0.414 1.00 0.00 N ATOM 398 CA LYS A 27 -1.577 -12.643 0.831 1.00 0.00 C ATOM 399 C LYS A 27 -1.205 -11.202 1.163 1.00 0.00 C ATOM 400 O LYS A 27 -1.407 -10.727 2.282 1.00 0.00 O ATOM 401 CB LYS A 27 -0.304 -13.500 0.695 1.00 0.00 C ATOM 402 CG LYS A 27 -0.524 -14.976 0.307 1.00 0.00 C ATOM 403 CD LYS A 27 -0.734 -15.930 1.489 1.00 0.00 C ATOM 404 CE LYS A 27 -2.140 -15.808 2.079 1.00 0.00 C ATOM 405 NZ LYS A 27 -2.353 -16.778 3.167 1.00 0.00 N ATOM 0 H LYS A 27 -1.785 -12.977 -1.213 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.186 -13.064 1.631 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.342 -13.040 -0.053 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.234 -13.470 1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.392 -15.038 -0.350 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.337 -15.317 -0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.566 -16.956 1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.004 -15.717 2.263 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.291 -14.797 2.457 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.880 -15.970 1.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.316 -16.669 3.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.232 -17.744 2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.662 -16.607 3.925 1.00 0.00 H new ATOM 419 N CYS A 28 -0.683 -10.487 0.164 1.00 0.00 N ATOM 420 CA CYS A 28 -0.162 -9.142 0.299 1.00 0.00 C ATOM 421 C CYS A 28 -1.254 -8.083 0.505 1.00 0.00 C ATOM 422 O CYS A 28 -0.922 -6.917 0.689 1.00 0.00 O ATOM 423 CB CYS A 28 0.788 -8.932 -0.876 1.00 0.00 C ATOM 424 SG CYS A 28 2.148 -10.138 -0.772 1.00 0.00 S ATOM 0 H CYS A 28 -0.613 -10.847 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 28 0.405 -9.014 1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.252 -9.051 -1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.185 -7.917 -0.861 1.00 0.00 H new ATOM 426 N GLN A 29 -2.536 -8.467 0.596 1.00 0.00 N ATOM 427 CA GLN A 29 -3.612 -7.578 1.047 1.00 0.00 C ATOM 428 C GLN A 29 -3.260 -6.943 2.403 1.00 0.00 C ATOM 429 O GLN A 29 -3.643 -5.799 2.652 1.00 0.00 O ATOM 430 CB GLN A 29 -4.958 -8.324 1.158 1.00 0.00 C ATOM 431 CG GLN A 29 -5.492 -8.973 -0.128 1.00 0.00 C ATOM 432 CD GLN A 29 -5.740 -7.987 -1.265 1.00 0.00 C ATOM 433 OE1 GLN A 29 -6.845 -7.486 -1.440 1.00 0.00 O ATOM 434 NE2 GLN A 29 -4.728 -7.711 -2.069 1.00 0.00 N ATOM 0 H GLN A 29 -2.855 -9.406 0.358 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.716 -6.793 0.298 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.855 -9.102 1.915 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.708 -7.622 1.522 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.781 -9.728 -0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.424 -9.492 0.099 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.816 -8.138 -1.906 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.859 -7.071 -2.852 1.00 0.00 H new ATOM 443 N ALA A 30 -2.494 -7.657 3.249 1.00 0.00 N ATOM 444 CA ALA A 30 -1.952 -7.177 4.514 1.00 0.00 C ATOM 445 C ALA A 30 -1.049 -5.964 4.316 1.00 0.00 C ATOM 446 O ALA A 30 -1.267 -4.903 4.893 1.00 0.00 O ATOM 447 CB ALA A 30 -1.119 -8.291 5.168 1.00 0.00 C ATOM 0 H ALA A 30 -2.231 -8.623 3.053 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.793 -6.891 5.146 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.713 -7.934 6.114 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.752 -9.160 5.350 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.301 -8.571 4.504 1.00 0.00 H new ATOM 453 N VAL A 31 0.010 -6.152 3.530 1.00 0.00 N ATOM 454 CA VAL A 31 1.040 -5.161 3.320 1.00 0.00 C ATOM 455 C VAL A 31 0.497 -4.011 2.468 1.00 0.00 C ATOM 456 O VAL A 31 0.896 -2.865 2.667 1.00 0.00 O ATOM 457 CB VAL A 31 2.269 -5.876 2.742 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.035 -6.398 1.334 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.535 -5.044 2.771 1.00 0.00 C ATOM 0 H VAL A 31 0.170 -7.018 3.015 1.00 0.00 H new ATOM 0 HA VAL A 31 1.355 -4.688 4.250 1.00 0.00 H new ATOM 0 HB VAL A 31 2.419 -6.723 3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.937 -6.894 0.975 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.209 -7.109 1.342 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.792 -5.566 0.673 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.358 -5.619 2.346 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.387 -4.136 2.187 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.772 -4.778 3.801 1.00 0.00 H new ATOM 469 N ILE A 32 -0.474 -4.283 1.582 1.00 0.00 N ATOM 470 CA ILE A 32 -1.217 -3.257 0.890 1.00 0.00 C ATOM 471 C ILE A 32 -1.906 -2.424 1.961 1.00 0.00 C ATOM 472 O ILE A 32 -1.691 -1.220 1.992 1.00 0.00 O ATOM 473 CB ILE A 32 -2.140 -3.874 -0.189 1.00 0.00 C ATOM 474 CG1 ILE A 32 -1.272 -4.491 -1.311 1.00 0.00 C ATOM 475 CG2 ILE A 32 -3.109 -2.861 -0.830 1.00 0.00 C ATOM 476 CD1 ILE A 32 -2.033 -5.488 -2.177 1.00 0.00 C ATOM 0 H ILE A 32 -0.756 -5.232 1.335 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.581 -2.588 0.311 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.745 -4.625 0.319 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.884 -3.692 -1.943 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.412 -4.990 -0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.723 -3.366 -1.576 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.752 -2.435 -0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.539 -2.065 -1.309 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.369 -5.885 -2.945 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.398 -6.306 -1.555 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.878 -4.988 -2.651 1.00 0.00 H new ATOM 488 N GLN A 33 -2.609 -3.036 2.918 1.00 0.00 N ATOM 489 CA GLN A 33 -3.208 -2.310 4.019 1.00 0.00 C ATOM 490 C GLN A 33 -2.187 -1.494 4.822 1.00 0.00 C ATOM 491 O GLN A 33 -2.559 -0.489 5.429 1.00 0.00 O ATOM 492 CB GLN A 33 -3.910 -3.300 4.958 1.00 0.00 C ATOM 493 CG GLN A 33 -5.302 -2.801 5.299 1.00 0.00 C ATOM 494 CD GLN A 33 -6.278 -2.792 4.118 1.00 0.00 C ATOM 495 OE1 GLN A 33 -7.068 -1.865 3.971 1.00 0.00 O ATOM 496 NE2 GLN A 33 -6.263 -3.810 3.263 1.00 0.00 N ATOM 0 H GLN A 33 -2.773 -4.042 2.943 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.920 -1.606 3.589 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.973 -4.280 4.484 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.326 -3.424 5.870 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.715 -3.426 6.091 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.225 -1.790 5.698 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.602 -4.576 3.394 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.912 -3.825 2.476 1.00 0.00 H new ATOM 505 N GLU A 34 -0.907 -1.880 4.822 1.00 0.00 N ATOM 506 CA GLU A 34 0.094 -1.061 5.455 1.00 0.00 C ATOM 507 C GLU A 34 0.413 0.174 4.596 1.00 0.00 C ATOM 508 O GLU A 34 0.524 1.277 5.136 1.00 0.00 O ATOM 509 CB GLU A 34 1.327 -1.905 5.797 1.00 0.00 C ATOM 510 CG GLU A 34 2.375 -0.991 6.412 1.00 0.00 C ATOM 511 CD GLU A 34 3.575 -1.767 6.944 1.00 0.00 C ATOM 512 OE1 GLU A 34 3.471 -2.263 8.087 1.00 0.00 O ATOM 513 OE2 GLU A 34 4.577 -1.848 6.199 1.00 0.00 O ATOM 0 H GLU A 34 -0.559 -2.739 4.396 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.292 -0.676 6.399 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.061 -2.701 6.493 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.720 -2.384 4.900 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.711 -0.272 5.665 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.925 -0.420 7.224 1.00 0.00 H new ATOM 520 N LEU A 35 0.522 0.029 3.268 1.00 0.00 N ATOM 521 CA LEU A 35 0.616 1.190 2.402 1.00 0.00 C ATOM 522 C LEU A 35 -0.657 2.026 2.501 1.00 0.00 C ATOM 523 O LEU A 35 -0.552 3.237 2.396 1.00 0.00 O ATOM 524 CB LEU A 35 0.924 0.843 0.935 1.00 0.00 C ATOM 525 CG LEU A 35 2.295 1.204 0.373 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.256 1.076 -1.154 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.670 2.659 0.654 1.00 0.00 C ATOM 0 H LEU A 35 0.546 -0.869 2.786 1.00 0.00 H new ATOM 0 HA LEU A 35 1.467 1.772 2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.789 -0.232 0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.173 1.331 0.314 1.00 0.00 H new ATOM 0 HG LEU A 35 3.015 0.534 0.844 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.232 1.332 -1.566 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.005 0.051 -1.427 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.503 1.754 -1.557 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.654 2.869 0.235 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.933 3.319 0.197 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.691 2.828 1.731 1.00 0.00 H new ATOM 539 N ARG A 36 -1.833 1.432 2.747 1.00 0.00 N ATOM 540 CA ARG A 36 -3.096 2.157 2.877 1.00 0.00 C ATOM 541 C ARG A 36 -3.000 3.077 4.081 1.00 0.00 C ATOM 542 O ARG A 36 -3.201 4.286 3.963 1.00 0.00 O ATOM 543 CB ARG A 36 -4.285 1.210 3.110 1.00 0.00 C ATOM 544 CG ARG A 36 -4.692 0.183 2.065 1.00 0.00 C ATOM 545 CD ARG A 36 -5.467 0.751 0.910 1.00 0.00 C ATOM 546 NE ARG A 36 -5.657 -0.270 -0.141 1.00 0.00 N ATOM 547 CZ ARG A 36 -6.512 -1.302 -0.077 1.00 0.00 C ATOM 548 NH1 ARG A 36 -7.296 -1.474 0.986 1.00 0.00 N ATOM 549 NH2 ARG A 36 -6.570 -2.187 -1.070 1.00 0.00 N ATOM 0 H ARG A 36 -1.931 0.423 2.862 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.263 2.705 1.950 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.080 0.663 4.030 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.158 1.835 3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.795 -0.303 1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.292 -0.589 2.546 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.437 1.109 1.256 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.939 1.611 0.498 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.091 -0.183 -0.985 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.251 -0.817 1.765 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.941 -2.263 1.021 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.963 -2.082 -1.883 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.221 -2.970 -1.018 1.00 0.00 H new ATOM 563 N LYS A 37 -2.701 2.485 5.243 1.00 0.00 N ATOM 564 CA LYS A 37 -2.690 3.219 6.503 1.00 0.00 C ATOM 565 C LYS A 37 -1.551 4.238 6.532 1.00 0.00 C ATOM 566 O LYS A 37 -1.681 5.285 7.171 1.00 0.00 O ATOM 567 CB LYS A 37 -2.705 2.259 7.708 1.00 0.00 C ATOM 568 CG LYS A 37 -1.349 1.630 8.046 1.00 0.00 C ATOM 569 CD LYS A 37 -1.502 0.513 9.084 1.00 0.00 C ATOM 570 CE LYS A 37 -0.138 -0.114 9.381 1.00 0.00 C ATOM 571 NZ LYS A 37 -0.241 -1.205 10.366 1.00 0.00 N ATOM 0 H LYS A 37 -2.464 1.497 5.332 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.609 3.800 6.583 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.066 2.801 8.582 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.421 1.461 7.510 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.895 1.229 7.140 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.675 2.396 8.428 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.935 0.914 10.001 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.189 -0.248 8.713 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.295 -0.498 8.457 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.540 0.652 9.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.703 -1.605 10.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.630 -0.834 11.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.868 -1.948 9.997 1.00 0.00 H new ATOM 585 N CYS A 38 -0.462 3.955 5.805 1.00 0.00 N ATOM 586 CA CYS A 38 0.563 4.935 5.552 1.00 0.00 C ATOM 587 C CYS A 38 -0.010 6.039 4.673 1.00 0.00 C ATOM 588 O CYS A 38 0.073 7.199 5.027 1.00 0.00 O ATOM 589 CB CYS A 38 1.781 4.298 4.886 1.00 0.00 C ATOM 590 SG CYS A 38 3.091 5.526 4.644 1.00 0.00 S ATOM 0 H CYS A 38 -0.282 3.043 5.385 1.00 0.00 H new ATOM 0 HA CYS A 38 0.892 5.357 6.501 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.152 3.479 5.502 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.495 3.870 3.925 1.00 0.00 H new ATOM 592 N CYS A 39 -0.579 5.698 3.523 1.00 0.00 N ATOM 593 CA CYS A 39 -0.970 6.642 2.491 1.00 0.00 C ATOM 594 C CYS A 39 -1.974 7.650 3.002 1.00 0.00 C ATOM 595 O CYS A 39 -1.782 8.858 2.870 1.00 0.00 O ATOM 596 CB CYS A 39 -1.533 5.847 1.330 1.00 0.00 C ATOM 597 SG CYS A 39 -2.191 6.740 -0.093 1.00 0.00 S ATOM 0 H CYS A 39 -0.786 4.729 3.279 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.101 7.217 2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.745 5.185 0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.329 5.212 1.719 1.00 0.00 H new ATOM 599 N ALA A 40 -3.019 7.130 3.638 1.00 0.00 N ATOM 600 CA ALA A 40 -4.138 7.922 4.098 1.00 0.00 C ATOM 601 C ALA A 40 -3.754 8.867 5.244 1.00 0.00 C ATOM 602 O ALA A 40 -4.601 9.623 5.714 1.00 0.00 O ATOM 603 CB ALA A 40 -5.284 6.987 4.501 1.00 0.00 C ATOM 0 H ALA A 40 -3.107 6.136 3.847 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.465 8.563 3.279 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.131 7.578 4.849 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.587 6.391 3.640 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.950 6.326 5.301 1.00 0.00 H new ATOM 609 N GLN A 41 -2.494 8.840 5.700 1.00 0.00 N ATOM 610 CA GLN A 41 -1.971 9.740 6.689 1.00 0.00 C ATOM 611 C GLN A 41 -1.556 11.080 6.069 1.00 0.00 C ATOM 612 O GLN A 41 -1.238 12.011 6.808 1.00 0.00 O ATOM 613 CB GLN A 41 -0.756 9.044 7.295 1.00 0.00 C ATOM 614 CG GLN A 41 -0.625 9.150 8.788 1.00 0.00 C ATOM 615 CD GLN A 41 -1.733 8.436 9.571 1.00 0.00 C ATOM 616 OE1 GLN A 41 -2.248 8.975 10.542 1.00 0.00 O ATOM 617 NE2 GLN A 41 -2.131 7.221 9.201 1.00 0.00 N ATOM 0 H GLN A 41 -1.805 8.164 5.369 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.729 9.966 7.439 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -0.792 7.988 7.025 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.143 9.459 6.839 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.339 8.737 9.087 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.621 10.204 9.067 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.704 6.769 8.392 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -2.863 6.742 9.726 1.00 0.00 H new ATOM 626 N TYR A 42 -1.522 11.175 4.730 1.00 0.00 N ATOM 627 CA TYR A 42 -0.915 12.270 4.009 1.00 0.00 C ATOM 628 C TYR A 42 -1.761 12.707 2.811 1.00 0.00 C ATOM 629 O TYR A 42 -2.551 11.915 2.296 1.00 0.00 O ATOM 630 CB TYR A 42 0.466 11.830 3.513 1.00 0.00 C ATOM 631 CG TYR A 42 1.383 11.297 4.590 1.00 0.00 C ATOM 632 CD1 TYR A 42 2.147 12.165 5.383 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.428 9.918 4.831 1.00 0.00 C ATOM 634 CE1 TYR A 42 2.999 11.649 6.374 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.304 9.382 5.785 1.00 0.00 C ATOM 636 CZ TYR A 42 3.086 10.250 6.579 1.00 0.00 C ATOM 637 OH TYR A 42 3.896 9.736 7.546 1.00 0.00 O ATOM 0 H TYR A 42 -1.930 10.468 4.118 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.835 13.119 4.688 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.336 11.061 2.752 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.951 12.678 3.029 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.080 13.232 5.232 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.779 9.259 4.274 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.589 12.320 6.981 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.381 8.312 5.912 1.00 0.00 H new ATOM 0 HH TYR A 42 3.828 8.758 7.544 1.00 0.00 H new ATOM 647 N PRO A 43 -1.574 13.942 2.314 1.00 0.00 N ATOM 648 CA PRO A 43 -2.133 14.344 1.031 1.00 0.00 C ATOM 649 C PRO A 43 -1.344 13.638 -0.084 1.00 0.00 C ATOM 650 O PRO A 43 -0.136 13.439 0.046 1.00 0.00 O ATOM 651 CB PRO A 43 -1.971 15.866 0.993 1.00 0.00 C ATOM 652 CG PRO A 43 -0.736 16.127 1.861 1.00 0.00 C ATOM 653 CD PRO A 43 -0.790 15.017 2.913 1.00 0.00 C ATOM 0 HA PRO A 43 -3.180 14.074 0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.827 16.227 -0.025 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.852 16.372 1.389 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.182 16.079 1.275 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.771 17.115 2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.212 14.674 3.171 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.253 15.373 3.834 1.00 0.00 H new ATOM 661 N LYS A 44 -1.997 13.303 -1.206 1.00 0.00 N ATOM 662 CA LYS A 44 -1.386 12.508 -2.281 1.00 0.00 C ATOM 663 C LYS A 44 -0.048 13.064 -2.750 1.00 0.00 C ATOM 664 O LYS A 44 0.908 12.308 -2.897 1.00 0.00 O ATOM 665 CB LYS A 44 -2.331 12.403 -3.488 1.00 0.00 C ATOM 666 CG LYS A 44 -3.564 11.532 -3.235 1.00 0.00 C ATOM 667 CD LYS A 44 -4.475 11.573 -4.469 1.00 0.00 C ATOM 668 CE LYS A 44 -5.698 10.684 -4.258 1.00 0.00 C ATOM 669 NZ LYS A 44 -6.592 10.693 -5.429 1.00 0.00 N ATOM 0 H LYS A 44 -2.962 13.575 -1.394 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.207 11.521 -1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.657 13.404 -3.770 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.779 11.997 -4.335 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.262 10.506 -3.026 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.103 11.891 -2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.792 12.598 -4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.923 11.240 -5.348 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.374 9.663 -4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.247 11.024 -3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.410 10.077 -5.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.922 11.663 -5.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.076 10.345 -6.262 1.00 0.00 H new ATOM 683 N GLY A 45 0.046 14.385 -2.914 1.00 0.00 N ATOM 684 CA GLY A 45 1.255 15.051 -3.380 1.00 0.00 C ATOM 685 C GLY A 45 2.467 14.801 -2.481 1.00 0.00 C ATOM 686 O GLY A 45 3.588 15.069 -2.904 1.00 0.00 O ATOM 0 H GLY A 45 -0.725 15.025 -2.724 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.483 14.710 -4.390 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.071 16.124 -3.440 1.00 0.00 H new ATOM 690 N ARG A 46 2.272 14.282 -1.260 1.00 0.00 N ATOM 691 CA ARG A 46 3.347 13.927 -0.357 1.00 0.00 C ATOM 692 C ARG A 46 4.010 12.593 -0.708 1.00 0.00 C ATOM 693 O ARG A 46 5.106 12.314 -0.218 1.00 0.00 O ATOM 694 CB ARG A 46 2.782 13.891 1.072 1.00 0.00 C ATOM 695 CG ARG A 46 3.838 14.283 2.101 1.00 0.00 C ATOM 696 CD ARG A 46 4.533 13.129 2.819 1.00 0.00 C ATOM 697 NE ARG A 46 5.956 13.432 3.041 1.00 0.00 N ATOM 698 CZ ARG A 46 6.481 14.362 3.843 1.00 0.00 C ATOM 699 NH1 ARG A 46 5.714 15.130 4.613 1.00 0.00 N ATOM 700 NH2 ARG A 46 7.801 14.509 3.827 1.00 0.00 N ATOM 0 H ARG A 46 1.344 14.099 -0.878 1.00 0.00 H new ATOM 0 HA ARG A 46 4.131 14.679 -0.446 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.932 14.569 1.145 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.411 12.890 1.293 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.598 14.884 1.602 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.368 14.921 2.850 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.043 12.942 3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.439 12.218 2.228 1.00 0.00 H new ATOM 0 HE ARG A 46 6.622 12.863 2.519 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.701 15.015 4.599 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.140 15.833 5.217 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.372 13.923 3.218 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.244 15.208 4.424 1.00 0.00 H new ATOM 714 N SER A 47 3.369 11.748 -1.522 1.00 0.00 N ATOM 715 CA SER A 47 3.884 10.432 -1.817 1.00 0.00 C ATOM 716 C SER A 47 3.452 9.920 -3.181 1.00 0.00 C ATOM 717 O SER A 47 2.275 9.865 -3.547 1.00 0.00 O ATOM 718 CB SER A 47 3.538 9.487 -0.671 1.00 0.00 C ATOM 719 OG SER A 47 3.668 8.122 -1.006 1.00 0.00 O ATOM 0 H SER A 47 2.487 11.966 -1.985 1.00 0.00 H new ATOM 0 HA SER A 47 4.970 10.488 -1.890 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.185 9.707 0.178 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.514 9.678 -0.350 1.00 0.00 H new ATOM 0 HG SER A 47 4.493 7.766 -0.614 1.00 0.00 H new ATOM 725 N VAL A 48 4.473 9.495 -3.915 1.00 0.00 N ATOM 726 CA VAL A 48 4.360 8.936 -5.243 1.00 0.00 C ATOM 727 C VAL A 48 3.665 7.582 -5.146 1.00 0.00 C ATOM 728 O VAL A 48 2.683 7.336 -5.841 1.00 0.00 O ATOM 729 CB VAL A 48 5.740 8.820 -5.920 1.00 0.00 C ATOM 730 CG1 VAL A 48 5.519 8.504 -7.405 1.00 0.00 C ATOM 731 CG2 VAL A 48 6.583 10.101 -5.784 1.00 0.00 C ATOM 0 H VAL A 48 5.436 9.535 -3.583 1.00 0.00 H new ATOM 0 HA VAL A 48 3.764 9.600 -5.869 1.00 0.00 H new ATOM 0 HB VAL A 48 6.296 8.026 -5.422 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.483 8.417 -7.906 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.975 7.564 -7.500 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.942 9.306 -7.866 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.543 9.959 -6.280 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.055 10.935 -6.247 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.748 10.317 -4.729 1.00 0.00 H new ATOM 741 N VAL A 49 4.150 6.707 -4.259 1.00 0.00 N ATOM 742 CA VAL A 49 3.588 5.379 -4.102 1.00 0.00 C ATOM 743 C VAL A 49 2.126 5.476 -3.654 1.00 0.00 C ATOM 744 O VAL A 49 1.290 4.803 -4.242 1.00 0.00 O ATOM 745 CB VAL A 49 4.458 4.513 -3.174 1.00 0.00 C ATOM 746 CG1 VAL A 49 5.920 4.454 -3.641 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.480 5.033 -1.739 1.00 0.00 C ATOM 0 H VAL A 49 4.936 6.905 -3.639 1.00 0.00 H new ATOM 0 HA VAL A 49 3.590 4.870 -5.066 1.00 0.00 H new ATOM 0 HB VAL A 49 4.000 3.525 -3.212 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.496 3.832 -2.956 1.00 0.00 H new ATOM 0 HG12 VAL A 49 5.965 4.028 -4.643 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.338 5.461 -3.656 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.108 4.386 -1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.881 6.046 -1.725 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.466 5.039 -1.339 1.00 0.00 H new ATOM 757 N CYS A 50 1.801 6.360 -2.697 1.00 0.00 N ATOM 758 CA CYS A 50 0.453 6.607 -2.190 1.00 0.00 C ATOM 759 C CYS A 50 -0.439 7.172 -3.306 1.00 0.00 C ATOM 760 O CYS A 50 -1.622 6.835 -3.386 1.00 0.00 O ATOM 761 CB CYS A 50 0.566 7.629 -1.053 1.00 0.00 C ATOM 762 SG CYS A 50 -0.959 8.330 -0.380 1.00 0.00 S ATOM 0 H CYS A 50 2.503 6.943 -2.241 1.00 0.00 H new ATOM 0 HA CYS A 50 0.007 5.678 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.106 7.156 -0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.184 8.454 -1.407 1.00 0.00 H new ATOM 764 N SER A 51 0.136 7.983 -4.206 1.00 0.00 N ATOM 765 CA SER A 51 -0.551 8.446 -5.401 1.00 0.00 C ATOM 766 C SER A 51 -0.861 7.271 -6.337 1.00 0.00 C ATOM 767 O SER A 51 -1.881 7.304 -7.024 1.00 0.00 O ATOM 768 CB SER A 51 0.269 9.529 -6.111 1.00 0.00 C ATOM 769 OG SER A 51 0.486 10.637 -5.263 1.00 0.00 O ATOM 0 H SER A 51 1.091 8.331 -4.118 1.00 0.00 H new ATOM 0 HA SER A 51 -1.501 8.892 -5.104 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.227 9.116 -6.428 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.252 9.853 -7.012 1.00 0.00 H new ATOM 0 HG SER A 51 1.333 10.521 -4.784 1.00 0.00 H new ATOM 775 N GLY A 52 -0.036 6.210 -6.329 1.00 0.00 N ATOM 776 CA GLY A 52 -0.395 4.951 -6.990 1.00 0.00 C ATOM 777 C GLY A 52 -1.521 4.261 -6.267 1.00 0.00 C ATOM 778 O GLY A 52 -2.402 3.630 -6.845 1.00 0.00 O ATOM 0 H GLY A 52 0.877 6.202 -5.874 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.688 5.149 -8.021 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.475 4.295 -7.026 1.00 0.00 H new ATOM 782 N PHE A 53 -1.445 4.377 -4.962 1.00 0.00 N ATOM 783 CA PHE A 53 -2.158 3.576 -4.035 1.00 0.00 C ATOM 784 C PHE A 53 -3.618 3.863 -3.867 1.00 0.00 C ATOM 785 O PHE A 53 -4.407 2.932 -3.770 1.00 0.00 O ATOM 786 CB PHE A 53 -1.445 3.740 -2.721 1.00 0.00 C ATOM 787 CG PHE A 53 -1.457 2.436 -2.072 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.730 1.393 -2.665 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.249 2.266 -0.949 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.738 0.142 -2.047 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.236 1.027 -0.355 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.487 -0.021 -0.875 1.00 0.00 C ATOM 0 H PHE A 53 -0.850 5.072 -4.510 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.160 2.558 -4.425 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.423 4.086 -2.876 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.943 4.485 -2.101 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.177 1.555 -3.579 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.851 3.072 -0.557 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.179 -0.683 -2.463 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.822 0.864 0.537 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.482 -0.975 -0.368 1.00 0.00 H new ATOM 802 N GLU A 54 -3.990 5.132 -3.854 1.00 0.00 N ATOM 803 CA GLU A 54 -5.401 5.466 -3.873 1.00 0.00 C ATOM 804 C GLU A 54 -6.063 4.959 -5.170 1.00 0.00 C ATOM 805 O GLU A 54 -7.268 4.714 -5.155 1.00 0.00 O ATOM 806 CB GLU A 54 -5.615 6.949 -3.542 1.00 0.00 C ATOM 807 CG GLU A 54 -5.357 7.167 -2.036 1.00 0.00 C ATOM 808 CD GLU A 54 -5.587 8.614 -1.601 1.00 0.00 C ATOM 809 OE1 GLU A 54 -6.744 9.071 -1.729 1.00 0.00 O ATOM 810 OE2 GLU A 54 -4.606 9.243 -1.150 1.00 0.00 O ATOM 0 H GLU A 54 -3.353 5.928 -3.831 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.926 4.937 -3.078 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.941 7.568 -4.134 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.631 7.250 -3.798 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.011 6.511 -1.461 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.332 6.880 -1.802 1.00 0.00 H new