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 24 MET CE :methyl 173:sc= -0.0215 (180deg=-0.125) USER MOD Set 1.2: A 27 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0528) USER MOD Set 2.1: A 15 GLN : amide:sc= 0.575 K(o=1,f=-5.5!) USER MOD Set 2.2: A 19 GLN : amide:sc= 0.469 K(o=1,f=-2.5!) USER MOD Set 3.1: A 9 LYS NZ :NH3+ -134:sc= 0.154 (180deg=-0.171) USER MOD Set 3.2: A 10 GLN : amide:sc= -0.351 K(o=-0.2,f=-2.6) USER MOD Set 4.1: A 8 GLN : amide:sc= 0.971 K(o=1.9,f=0.98) USER MOD Set 4.2: A 12 CYS SG : rot 74:sc= 0.967 USER MOD Single : A 16 LYS NZ :NH3+ -178:sc= 0.218 (180deg=0.216) USER MOD Single : A 21 ASN : amide:sc= 1.18 K(o=1.2,f=-0.094) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0254 USER MOD Single : A 29 GLN : amide:sc= 1.78 K(o=1.8,f=-0.062) USER MOD Single : A 33 GLN : amide:sc= 0.279 K(o=0.28,f=-3.4!) USER MOD Single : A 37 LYS NZ :NH3+ -179:sc= 0.00472 (180deg=0.00369) USER MOD Single : A 41 GLN : amide:sc= 0.654 K(o=0.65,f=-0.055) 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 102:sc= 1.42 USER MOD Single : A 51 SER OG : rot 81:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.100 10.360 1.322 1.00 0.00 N ATOM 74 CA ASP A 5 7.970 9.557 0.912 1.00 0.00 C ATOM 75 C ASP A 5 7.674 8.516 2.006 1.00 0.00 C ATOM 76 O ASP A 5 8.329 7.474 2.022 1.00 0.00 O ATOM 77 CB ASP A 5 8.250 8.942 -0.467 1.00 0.00 C ATOM 78 CG ASP A 5 7.035 8.254 -1.073 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.258 7.613 -0.327 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.860 8.377 -2.302 1.00 0.00 O ATOM 0 HA ASP A 5 7.072 10.164 0.800 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.592 9.725 -1.144 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.062 8.220 -0.378 1.00 0.00 H new ATOM 85 N PRO A 6 6.707 8.760 2.918 1.00 0.00 N ATOM 86 CA PRO A 6 6.433 7.900 4.079 1.00 0.00 C ATOM 87 C PRO A 6 6.164 6.445 3.688 1.00 0.00 C ATOM 88 O PRO A 6 6.493 5.503 4.407 1.00 0.00 O ATOM 89 CB PRO A 6 5.179 8.480 4.743 1.00 0.00 C ATOM 90 CG PRO A 6 5.124 9.921 4.248 1.00 0.00 C ATOM 91 CD PRO A 6 5.692 9.799 2.839 1.00 0.00 C ATOM 0 HA PRO A 6 7.302 7.887 4.737 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.285 7.926 4.456 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.247 8.435 5.830 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.106 10.312 4.244 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.720 10.589 4.871 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.914 9.534 2.124 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.122 10.744 2.506 1.00 0.00 H new ATOM 99 N CYS A 7 5.524 6.289 2.531 1.00 0.00 N ATOM 100 CA CYS A 7 4.948 5.062 2.058 1.00 0.00 C ATOM 101 C CYS A 7 5.865 4.275 1.141 1.00 0.00 C ATOM 102 O CYS A 7 5.609 3.094 0.900 1.00 0.00 O ATOM 103 CB CYS A 7 3.644 5.445 1.369 1.00 0.00 C ATOM 104 SG CYS A 7 2.379 6.087 2.508 1.00 0.00 S ATOM 0 H CYS A 7 5.394 7.061 1.877 1.00 0.00 H new ATOM 0 HA CYS A 7 4.775 4.386 2.895 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.852 6.198 0.609 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.246 4.572 0.852 1.00 0.00 H new ATOM 106 N GLN A 8 6.947 4.889 0.662 1.00 0.00 N ATOM 107 CA GLN A 8 7.893 4.243 -0.220 1.00 0.00 C ATOM 108 C GLN A 8 8.538 3.031 0.466 1.00 0.00 C ATOM 109 O GLN A 8 8.888 2.068 -0.221 1.00 0.00 O ATOM 110 CB GLN A 8 8.871 5.327 -0.683 1.00 0.00 C ATOM 111 CG GLN A 8 10.087 4.829 -1.446 1.00 0.00 C ATOM 112 CD GLN A 8 9.745 4.226 -2.808 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.798 4.904 -3.826 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.373 2.953 -2.848 1.00 0.00 N ATOM 0 H GLN A 8 7.185 5.856 0.883 1.00 0.00 H new ATOM 0 HA GLN A 8 7.419 3.816 -1.104 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.331 6.033 -1.315 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.214 5.880 0.192 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.782 5.657 -1.588 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.602 4.080 -0.845 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.335 2.405 -1.988 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.125 2.522 -3.738 1.00 0.00 H new ATOM 123 N LYS A 9 8.618 3.030 1.804 1.00 0.00 N ATOM 124 CA LYS A 9 9.008 1.867 2.584 1.00 0.00 C ATOM 125 C LYS A 9 8.007 0.730 2.381 1.00 0.00 C ATOM 126 O LYS A 9 8.391 -0.377 2.017 1.00 0.00 O ATOM 127 CB LYS A 9 9.102 2.239 4.069 1.00 0.00 C ATOM 128 CG LYS A 9 9.883 1.158 4.840 1.00 0.00 C ATOM 129 CD LYS A 9 9.597 1.198 6.347 1.00 0.00 C ATOM 130 CE LYS A 9 8.173 0.753 6.699 1.00 0.00 C ATOM 131 NZ LYS A 9 7.893 -0.639 6.299 1.00 0.00 N ATOM 0 H LYS A 9 8.410 3.850 2.373 1.00 0.00 H new ATOM 0 HA LYS A 9 9.987 1.528 2.245 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.597 3.204 4.179 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.102 2.344 4.489 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.621 0.175 4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.951 1.294 4.671 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.310 0.556 6.864 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.756 2.212 6.715 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.021 0.855 7.773 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.459 1.417 6.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.969 -0.684 5.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.634 -0.969 5.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.878 -1.246 7.143 1.00 0.00 H new ATOM 145 N GLN A 10 6.721 0.999 2.613 1.00 0.00 N ATOM 146 CA GLN A 10 5.664 0.003 2.517 1.00 0.00 C ATOM 147 C GLN A 10 5.624 -0.589 1.102 1.00 0.00 C ATOM 148 O GLN A 10 5.586 -1.804 0.961 1.00 0.00 O ATOM 149 CB GLN A 10 4.300 0.591 2.908 1.00 0.00 C ATOM 150 CG GLN A 10 4.259 1.527 4.127 1.00 0.00 C ATOM 151 CD GLN A 10 4.835 0.967 5.426 1.00 0.00 C ATOM 152 OE1 GLN A 10 5.058 -0.228 5.584 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.088 1.837 6.393 1.00 0.00 N ATOM 0 H GLN A 10 6.385 1.926 2.875 1.00 0.00 H new ATOM 0 HA GLN A 10 5.885 -0.797 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.910 1.138 2.050 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.617 -0.237 3.096 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.801 2.439 3.877 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.222 1.811 4.306 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.898 2.829 6.249 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.473 1.515 7.281 1.00 0.00 H new ATOM 162 N ALA A 11 5.711 0.260 0.067 1.00 0.00 N ATOM 163 CA ALA A 11 5.880 -0.118 -1.336 1.00 0.00 C ATOM 164 C ALA A 11 7.043 -1.085 -1.548 1.00 0.00 C ATOM 165 O ALA A 11 6.900 -2.058 -2.287 1.00 0.00 O ATOM 166 CB ALA A 11 6.058 1.137 -2.192 1.00 0.00 C ATOM 0 H ALA A 11 5.663 1.271 0.195 1.00 0.00 H new ATOM 0 HA ALA A 11 4.978 -0.646 -1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.184 0.850 -3.236 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.178 1.773 -2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.940 1.684 -1.857 1.00 0.00 H new ATOM 172 N CYS A 12 8.179 -0.848 -0.889 1.00 0.00 N ATOM 173 CA CYS A 12 9.285 -1.796 -0.913 1.00 0.00 C ATOM 174 C CYS A 12 8.868 -3.139 -0.305 1.00 0.00 C ATOM 175 O CYS A 12 9.135 -4.194 -0.883 1.00 0.00 O ATOM 176 CB CYS A 12 10.521 -1.252 -0.190 1.00 0.00 C ATOM 177 SG CYS A 12 11.193 0.191 -1.043 1.00 0.00 S ATOM 0 H CYS A 12 8.353 -0.009 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 12 9.550 -1.949 -1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.258 -0.983 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.282 -2.030 -0.130 1.00 0.00 H new ATOM 0 HG CYS A 12 10.419 1.215 -0.839 1.00 0.00 H new ATOM 182 N GLU A 13 8.198 -3.111 0.853 1.00 0.00 N ATOM 183 CA GLU A 13 7.732 -4.318 1.518 1.00 0.00 C ATOM 184 C GLU A 13 6.716 -5.094 0.683 1.00 0.00 C ATOM 185 O GLU A 13 6.615 -6.300 0.885 1.00 0.00 O ATOM 186 CB GLU A 13 7.159 -4.039 2.918 1.00 0.00 C ATOM 187 CG GLU A 13 8.125 -3.327 3.873 1.00 0.00 C ATOM 188 CD GLU A 13 9.524 -3.949 3.898 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.609 -5.169 4.159 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.490 -3.201 3.629 1.00 0.00 O ATOM 0 H GLU A 13 7.968 -2.250 1.349 1.00 0.00 H new ATOM 0 HA GLU A 13 8.620 -4.940 1.634 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.259 -3.433 2.814 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.856 -4.985 3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.206 -2.280 3.582 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.709 -3.346 4.880 1.00 0.00 H new ATOM 197 N ILE A 14 6.014 -4.476 -0.278 1.00 0.00 N ATOM 198 CA ILE A 14 5.167 -5.202 -1.212 1.00 0.00 C ATOM 199 C ILE A 14 5.998 -6.230 -1.961 1.00 0.00 C ATOM 200 O ILE A 14 5.649 -7.412 -1.985 1.00 0.00 O ATOM 201 CB ILE A 14 4.471 -4.275 -2.210 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.754 -3.080 -1.594 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.508 -5.062 -3.104 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.581 -3.380 -0.688 1.00 0.00 C ATOM 0 H ILE A 14 6.022 -3.466 -0.422 1.00 0.00 H new ATOM 0 HA ILE A 14 4.389 -5.697 -0.631 1.00 0.00 H new ATOM 0 HB ILE A 14 5.281 -3.853 -2.805 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.483 -2.503 -1.025 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.403 -2.441 -2.404 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.025 -4.382 -3.805 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.062 -5.820 -3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.751 -5.545 -2.486 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.160 -2.446 -0.316 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.819 -3.924 -1.247 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.917 -3.987 0.153 1.00 0.00 H new ATOM 216 N GLN A 15 7.088 -5.757 -2.570 1.00 0.00 N ATOM 217 CA GLN A 15 7.976 -6.602 -3.336 1.00 0.00 C ATOM 218 C GLN A 15 8.509 -7.704 -2.436 1.00 0.00 C ATOM 219 O GLN A 15 8.296 -8.878 -2.724 1.00 0.00 O ATOM 220 CB GLN A 15 9.102 -5.788 -4.000 1.00 0.00 C ATOM 221 CG GLN A 15 8.690 -5.255 -5.381 1.00 0.00 C ATOM 222 CD GLN A 15 8.644 -6.341 -6.463 1.00 0.00 C ATOM 223 OE1 GLN A 15 8.519 -7.534 -6.191 1.00 0.00 O ATOM 224 NE2 GLN A 15 8.747 -5.953 -7.727 1.00 0.00 N ATOM 0 H GLN A 15 7.370 -4.777 -2.540 1.00 0.00 H new ATOM 0 HA GLN A 15 7.422 -7.061 -4.155 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.374 -4.952 -3.355 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.989 -6.413 -4.103 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.708 -4.787 -5.304 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.390 -4.478 -5.686 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.851 -4.963 -7.950 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.723 -6.645 -8.476 1.00 0.00 H new ATOM 233 N LYS A 16 9.134 -7.360 -1.309 1.00 0.00 N ATOM 234 CA LYS A 16 9.743 -8.404 -0.498 1.00 0.00 C ATOM 235 C LYS A 16 8.705 -9.337 0.110 1.00 0.00 C ATOM 236 O LYS A 16 9.005 -10.519 0.253 1.00 0.00 O ATOM 237 CB LYS A 16 10.601 -7.831 0.636 1.00 0.00 C ATOM 238 CG LYS A 16 11.985 -7.328 0.195 1.00 0.00 C ATOM 239 CD LYS A 16 12.037 -5.878 -0.309 1.00 0.00 C ATOM 240 CE LYS A 16 11.613 -4.850 0.747 1.00 0.00 C ATOM 241 NZ LYS A 16 12.458 -4.872 1.954 1.00 0.00 N ATOM 0 H LYS A 16 9.228 -6.409 -0.952 1.00 0.00 H new ATOM 0 HA LYS A 16 10.379 -8.966 -1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.061 -7.008 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.733 -8.599 1.398 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.672 -7.426 1.036 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.354 -7.982 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.051 -5.652 -0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.390 -5.781 -1.180 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.646 -3.853 0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.578 -5.039 1.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.099 -4.179 2.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.436 -5.822 2.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.436 -4.630 1.697 1.00 0.00 H new ATOM 255 N CYS A 17 7.494 -8.859 0.428 1.00 0.00 N ATOM 256 CA CYS A 17 6.401 -9.746 0.790 1.00 0.00 C ATOM 257 C CYS A 17 6.195 -10.750 -0.331 1.00 0.00 C ATOM 258 O CYS A 17 6.109 -11.944 -0.063 1.00 0.00 O ATOM 259 CB CYS A 17 5.106 -8.973 1.039 1.00 0.00 C ATOM 260 SG CYS A 17 3.630 -10.011 1.273 1.00 0.00 S ATOM 0 H CYS A 17 7.256 -7.867 0.439 1.00 0.00 H new ATOM 0 HA CYS A 17 6.661 -10.258 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.237 -8.348 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.932 -8.303 0.197 1.00 0.00 H new ATOM 262 N LEU A 18 6.118 -10.276 -1.576 1.00 0.00 N ATOM 263 CA LEU A 18 5.933 -11.129 -2.732 1.00 0.00 C ATOM 264 C LEU A 18 7.063 -12.151 -2.828 1.00 0.00 C ATOM 265 O LEU A 18 6.780 -13.333 -3.012 1.00 0.00 O ATOM 266 CB LEU A 18 5.789 -10.282 -4.015 1.00 0.00 C ATOM 267 CG LEU A 18 4.387 -10.447 -4.623 1.00 0.00 C ATOM 268 CD1 LEU A 18 3.458 -9.348 -4.098 1.00 0.00 C ATOM 269 CD2 LEU A 18 4.423 -10.329 -6.153 1.00 0.00 C ATOM 0 H LEU A 18 6.184 -9.284 -1.803 1.00 0.00 H new ATOM 0 HA LEU A 18 5.005 -11.689 -2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.969 -9.232 -3.785 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.543 -10.583 -4.742 1.00 0.00 H new ATOM 0 HG LEU A 18 4.026 -11.436 -4.340 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.466 -9.471 -4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.389 -9.418 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.857 -8.372 -4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.416 -10.450 -6.551 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.808 -9.349 -6.433 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.071 -11.104 -6.563 1.00 0.00 H new ATOM 281 N GLN A 19 8.323 -11.730 -2.677 1.00 0.00 N ATOM 282 CA GLN A 19 9.470 -12.629 -2.631 1.00 0.00 C ATOM 283 C GLN A 19 9.321 -13.665 -1.515 1.00 0.00 C ATOM 284 O GLN A 19 9.471 -14.859 -1.774 1.00 0.00 O ATOM 285 CB GLN A 19 10.791 -11.839 -2.562 1.00 0.00 C ATOM 286 CG GLN A 19 11.248 -11.215 -3.902 1.00 0.00 C ATOM 287 CD GLN A 19 10.594 -9.882 -4.299 1.00 0.00 C ATOM 288 OE1 GLN A 19 11.096 -8.830 -3.915 1.00 0.00 O ATOM 289 NE2 GLN A 19 9.518 -9.869 -5.089 1.00 0.00 N ATOM 0 H GLN A 19 8.573 -10.746 -2.583 1.00 0.00 H new ATOM 0 HA GLN A 19 9.503 -13.196 -3.562 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.683 -11.043 -1.825 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.576 -12.503 -2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 19 12.327 -11.065 -3.858 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.059 -11.937 -4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.106 -10.747 -5.404 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.108 -8.981 -5.377 1.00 0.00 H new ATOM 298 N ALA A 20 8.934 -13.238 -0.312 1.00 0.00 N ATOM 299 CA ALA A 20 8.662 -14.112 0.819 1.00 0.00 C ATOM 300 C ALA A 20 7.450 -15.034 0.601 1.00 0.00 C ATOM 301 O ALA A 20 7.276 -15.979 1.369 1.00 0.00 O ATOM 302 CB ALA A 20 8.477 -13.256 2.079 1.00 0.00 C ATOM 0 H ALA A 20 8.799 -12.250 -0.097 1.00 0.00 H new ATOM 0 HA ALA A 20 9.519 -14.776 0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.273 -13.903 2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.386 -12.684 2.267 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.641 -12.572 1.934 1.00 0.00 H new ATOM 308 N ASN A 21 6.618 -14.793 -0.424 1.00 0.00 N ATOM 309 CA ASN A 21 5.364 -15.501 -0.659 1.00 0.00 C ATOM 310 C ASN A 21 5.325 -16.152 -2.044 1.00 0.00 C ATOM 311 O ASN A 21 4.272 -16.657 -2.429 1.00 0.00 O ATOM 312 CB ASN A 21 4.186 -14.550 -0.412 1.00 0.00 C ATOM 313 CG ASN A 21 3.958 -14.372 1.085 1.00 0.00 C ATOM 314 OD1 ASN A 21 3.315 -15.192 1.725 1.00 0.00 O ATOM 315 ND2 ASN A 21 4.500 -13.320 1.675 1.00 0.00 N ATOM 0 H ASN A 21 6.810 -14.080 -1.127 1.00 0.00 H new ATOM 0 HA ASN A 21 5.284 -16.326 0.048 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.386 -13.583 -0.874 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.285 -14.946 -0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.385 -13.183 2.679 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.033 -12.646 1.126 1.00 0.00 H new ATOM 322 N SER A 22 6.436 -16.173 -2.800 1.00 0.00 N ATOM 323 CA SER A 22 6.506 -16.782 -4.133 1.00 0.00 C ATOM 324 C SER A 22 5.488 -16.145 -5.076 1.00 0.00 C ATOM 325 O SER A 22 4.830 -16.804 -5.877 1.00 0.00 O ATOM 326 CB SER A 22 6.358 -18.300 -4.064 1.00 0.00 C ATOM 327 OG SER A 22 7.265 -18.838 -3.123 1.00 0.00 O ATOM 0 H SER A 22 7.319 -15.762 -2.496 1.00 0.00 H new ATOM 0 HA SER A 22 7.496 -16.584 -4.543 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.337 -18.561 -3.785 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.541 -18.735 -5.046 1.00 0.00 H new ATOM 0 HG SER A 22 7.159 -19.812 -3.087 1.00 0.00 H new ATOM 333 N TYR A 23 5.374 -14.826 -4.943 1.00 0.00 N ATOM 334 CA TYR A 23 4.682 -13.903 -5.810 1.00 0.00 C ATOM 335 C TYR A 23 3.161 -13.987 -5.738 1.00 0.00 C ATOM 336 O TYR A 23 2.448 -13.377 -6.534 1.00 0.00 O ATOM 337 CB TYR A 23 5.324 -13.961 -7.197 1.00 0.00 C ATOM 338 CG TYR A 23 6.845 -13.891 -7.146 1.00 0.00 C ATOM 339 CD1 TYR A 23 7.469 -13.064 -6.197 1.00 0.00 C ATOM 340 CD2 TYR A 23 7.642 -14.742 -7.933 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.848 -13.023 -6.056 1.00 0.00 C ATOM 342 CE2 TYR A 23 9.042 -14.746 -7.775 1.00 0.00 C ATOM 343 CZ TYR A 23 9.658 -13.868 -6.846 1.00 0.00 C ATOM 344 OH TYR A 23 11.009 -13.861 -6.670 1.00 0.00 O ATOM 0 H TYR A 23 5.804 -14.344 -4.154 1.00 0.00 H new ATOM 0 HA TYR A 23 4.819 -12.883 -5.450 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.024 -14.884 -7.693 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.947 -13.136 -7.802 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.858 -12.443 -5.559 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.180 -15.394 -8.660 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.301 -12.348 -5.345 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.648 -15.419 -8.363 1.00 0.00 H new ATOM 0 HH TYR A 23 11.423 -14.498 -7.289 1.00 0.00 H new ATOM 354 N MET A 24 2.674 -14.669 -4.704 1.00 0.00 N ATOM 355 CA MET A 24 1.288 -14.711 -4.316 1.00 0.00 C ATOM 356 C MET A 24 0.866 -13.356 -3.755 1.00 0.00 C ATOM 357 O MET A 24 0.834 -13.149 -2.540 1.00 0.00 O ATOM 358 CB MET A 24 1.043 -15.863 -3.330 1.00 0.00 C ATOM 359 CG MET A 24 1.417 -17.210 -3.955 1.00 0.00 C ATOM 360 SD MET A 24 0.761 -18.650 -3.067 1.00 0.00 S ATOM 361 CE MET A 24 1.937 -18.730 -1.689 1.00 0.00 C ATOM 0 H MET A 24 3.271 -15.228 -4.094 1.00 0.00 H new ATOM 0 HA MET A 24 0.667 -14.908 -5.189 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.629 -15.703 -2.425 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.006 -15.875 -3.032 1.00 0.00 H new ATOM 0 HG2 MET A 24 1.054 -17.234 -4.982 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.503 -17.288 -3.999 1.00 0.00 H new ATOM 0 HE1 MET A 24 1.609 -19.485 -0.974 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.924 -18.994 -2.068 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.986 -17.759 -1.195 1.00 0.00 H new ATOM 371 N GLU A 25 0.486 -12.433 -4.642 1.00 0.00 N ATOM 372 CA GLU A 25 -0.120 -11.162 -4.270 1.00 0.00 C ATOM 373 C GLU A 25 -1.345 -11.365 -3.365 1.00 0.00 C ATOM 374 O GLU A 25 -1.653 -10.487 -2.564 1.00 0.00 O ATOM 375 CB GLU A 25 -0.499 -10.383 -5.540 1.00 0.00 C ATOM 376 CG GLU A 25 -0.538 -8.878 -5.259 1.00 0.00 C ATOM 377 CD GLU A 25 -1.456 -8.128 -6.221 1.00 0.00 C ATOM 378 OE1 GLU A 25 -1.027 -7.915 -7.376 1.00 0.00 O ATOM 379 OE2 GLU A 25 -2.577 -7.786 -5.777 1.00 0.00 O ATOM 0 H GLU A 25 0.594 -12.553 -5.649 1.00 0.00 H new ATOM 0 HA GLU A 25 0.607 -10.585 -3.699 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.222 -10.592 -6.330 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.472 -10.716 -5.901 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.875 -8.711 -4.236 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.471 -8.471 -5.333 1.00 0.00 H new ATOM 386 N SER A 26 -2.004 -12.527 -3.438 1.00 0.00 N ATOM 387 CA SER A 26 -3.059 -12.981 -2.541 1.00 0.00 C ATOM 388 C SER A 26 -2.644 -12.925 -1.066 1.00 0.00 C ATOM 389 O SER A 26 -3.450 -12.556 -0.216 1.00 0.00 O ATOM 390 CB SER A 26 -3.411 -14.423 -2.921 1.00 0.00 C ATOM 391 OG SER A 26 -3.543 -14.557 -4.325 1.00 0.00 O ATOM 0 H SER A 26 -1.800 -13.210 -4.167 1.00 0.00 H new ATOM 0 HA SER A 26 -3.916 -12.317 -2.651 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.636 -15.099 -2.558 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.342 -14.715 -2.435 1.00 0.00 H new ATOM 0 HG SER A 26 -3.766 -15.485 -4.545 1.00 0.00 H new ATOM 397 N LYS A 27 -1.387 -13.267 -0.755 1.00 0.00 N ATOM 398 CA LYS A 27 -0.807 -13.135 0.572 1.00 0.00 C ATOM 399 C LYS A 27 -0.553 -11.653 0.850 1.00 0.00 C ATOM 400 O LYS A 27 -0.923 -11.122 1.896 1.00 0.00 O ATOM 401 CB LYS A 27 0.512 -13.928 0.653 1.00 0.00 C ATOM 402 CG LYS A 27 0.388 -15.435 0.354 1.00 0.00 C ATOM 403 CD LYS A 27 0.094 -16.261 1.611 1.00 0.00 C ATOM 404 CE LYS A 27 0.011 -17.763 1.311 1.00 0.00 C ATOM 405 NZ LYS A 27 -1.092 -18.100 0.393 1.00 0.00 N ATOM 0 H LYS A 27 -0.737 -13.651 -1.440 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.493 -13.536 1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.224 -13.492 -0.048 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.931 -13.805 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.407 -15.593 -0.375 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.313 -15.789 -0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.874 -16.083 2.351 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.846 -15.928 2.051 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.954 -18.095 0.877 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.120 -18.309 2.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.177 -19.134 0.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.982 -17.705 0.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.896 -17.699 -0.547 1.00 0.00 H new ATOM 419 N CYS A 28 0.064 -10.969 -0.119 1.00 0.00 N ATOM 420 CA CYS A 28 0.523 -9.602 -0.001 1.00 0.00 C ATOM 421 C CYS A 28 -0.611 -8.567 -0.031 1.00 0.00 C ATOM 422 O CYS A 28 -0.343 -7.377 0.108 1.00 0.00 O ATOM 423 CB CYS A 28 1.634 -9.437 -1.034 1.00 0.00 C ATOM 424 SG CYS A 28 3.010 -10.552 -0.613 1.00 0.00 S ATOM 0 H CYS A 28 0.259 -11.376 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 28 0.938 -9.396 0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.257 -9.665 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.980 -8.403 -1.052 1.00 0.00 H new ATOM 426 N GLN A 29 -1.881 -8.990 -0.092 1.00 0.00 N ATOM 427 CA GLN A 29 -3.023 -8.106 0.151 1.00 0.00 C ATOM 428 C GLN A 29 -2.890 -7.416 1.520 1.00 0.00 C ATOM 429 O GLN A 29 -3.344 -6.280 1.671 1.00 0.00 O ATOM 430 CB GLN A 29 -4.355 -8.875 0.096 1.00 0.00 C ATOM 431 CG GLN A 29 -4.652 -9.581 -1.233 1.00 0.00 C ATOM 432 CD GLN A 29 -4.656 -8.639 -2.432 1.00 0.00 C ATOM 433 OE1 GLN A 29 -5.612 -7.900 -2.644 1.00 0.00 O ATOM 434 NE2 GLN A 29 -3.602 -8.663 -3.233 1.00 0.00 N ATOM 0 H GLN A 29 -2.142 -9.951 -0.311 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.024 -7.354 -0.638 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.359 -9.619 0.892 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.166 -8.178 0.307 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.908 -10.361 -1.396 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.621 -10.074 -1.165 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.822 -9.288 -3.031 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.570 -8.056 -4.052 1.00 0.00 H new ATOM 443 N ALA A 30 -2.232 -8.079 2.488 1.00 0.00 N ATOM 444 CA ALA A 30 -1.871 -7.537 3.792 1.00 0.00 C ATOM 445 C ALA A 30 -0.989 -6.300 3.664 1.00 0.00 C ATOM 446 O ALA A 30 -1.282 -5.250 4.228 1.00 0.00 O ATOM 447 CB ALA A 30 -1.093 -8.598 4.586 1.00 0.00 C ATOM 0 H ALA A 30 -1.929 -9.046 2.369 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.794 -7.260 4.301 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.822 -8.196 5.562 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.716 -9.482 4.719 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.189 -8.870 4.041 1.00 0.00 H new ATOM 453 N VAL A 31 0.128 -6.443 2.954 1.00 0.00 N ATOM 454 CA VAL A 31 1.143 -5.419 2.844 1.00 0.00 C ATOM 455 C VAL A 31 0.677 -4.314 1.891 1.00 0.00 C ATOM 456 O VAL A 31 1.009 -3.150 2.106 1.00 0.00 O ATOM 457 CB VAL A 31 2.465 -6.108 2.481 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.461 -6.690 1.077 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.691 -5.239 2.677 1.00 0.00 C ATOM 0 H VAL A 31 0.349 -7.292 2.433 1.00 0.00 H new ATOM 0 HA VAL A 31 1.317 -4.895 3.784 1.00 0.00 H new ATOM 0 HB VAL A 31 2.536 -6.928 3.196 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.422 -7.164 0.877 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.666 -7.431 0.993 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.292 -5.893 0.353 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.583 -5.800 2.398 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.611 -4.350 2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.762 -4.941 3.723 1.00 0.00 H new ATOM 469 N ILE A 32 -0.164 -4.636 0.895 1.00 0.00 N ATOM 470 CA ILE A 32 -0.862 -3.651 0.091 1.00 0.00 C ATOM 471 C ILE A 32 -1.739 -2.855 1.063 1.00 0.00 C ATOM 472 O ILE A 32 -1.635 -1.633 1.105 1.00 0.00 O ATOM 473 CB ILE A 32 -1.592 -4.342 -1.090 1.00 0.00 C ATOM 474 CG1 ILE A 32 -0.578 -5.028 -2.043 1.00 0.00 C ATOM 475 CG2 ILE A 32 -2.416 -3.349 -1.929 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.180 -6.126 -2.925 1.00 0.00 C ATOM 0 H ILE A 32 -0.372 -5.599 0.632 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.203 -2.942 -0.410 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.259 -5.077 -0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.130 -4.269 -2.684 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.227 -5.458 -1.448 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.908 -3.881 -2.743 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.168 -2.876 -1.298 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.756 -2.585 -2.341 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.402 -6.551 -3.559 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.602 -6.909 -2.295 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.965 -5.701 -3.550 1.00 0.00 H new ATOM 488 N GLN A 33 -2.480 -3.511 1.961 1.00 0.00 N ATOM 489 CA GLN A 33 -3.213 -2.817 3.006 1.00 0.00 C ATOM 490 C GLN A 33 -2.327 -1.959 3.900 1.00 0.00 C ATOM 491 O GLN A 33 -2.801 -0.964 4.450 1.00 0.00 O ATOM 492 CB GLN A 33 -3.981 -3.818 3.881 1.00 0.00 C ATOM 493 CG GLN A 33 -5.454 -3.456 3.843 1.00 0.00 C ATOM 494 CD GLN A 33 -6.102 -3.605 2.455 1.00 0.00 C ATOM 495 OE1 GLN A 33 -6.986 -2.834 2.092 1.00 0.00 O ATOM 496 NE2 GLN A 33 -5.678 -4.566 1.636 1.00 0.00 N ATOM 0 H GLN A 33 -2.584 -4.526 1.979 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.904 -2.150 2.490 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.831 -4.834 3.516 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.610 -3.789 4.905 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.990 -4.086 4.552 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.573 -2.426 4.179 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.944 -5.206 1.938 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.088 -4.662 0.707 1.00 0.00 H new ATOM 505 N GLU A 34 -1.044 -2.296 4.042 1.00 0.00 N ATOM 506 CA GLU A 34 -0.173 -1.451 4.803 1.00 0.00 C ATOM 507 C GLU A 34 0.218 -0.199 3.993 1.00 0.00 C ATOM 508 O GLU A 34 0.348 0.883 4.574 1.00 0.00 O ATOM 509 CB GLU A 34 1.011 -2.271 5.328 1.00 0.00 C ATOM 510 CG GLU A 34 2.003 -1.344 6.014 1.00 0.00 C ATOM 511 CD GLU A 34 2.990 -2.092 6.911 1.00 0.00 C ATOM 512 OE1 GLU A 34 3.611 -3.058 6.412 1.00 0.00 O ATOM 513 OE2 GLU A 34 3.075 -1.702 8.098 1.00 0.00 O ATOM 0 H GLU A 34 -0.610 -3.129 3.645 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.688 -1.066 5.683 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.660 -3.029 6.028 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.496 -2.797 4.506 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.556 -0.788 5.258 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.458 -0.614 6.612 1.00 0.00 H new ATOM 520 N LEU A 35 0.332 -0.293 2.656 1.00 0.00 N ATOM 521 CA LEU A 35 0.452 0.886 1.818 1.00 0.00 C ATOM 522 C LEU A 35 -0.838 1.698 1.942 1.00 0.00 C ATOM 523 O LEU A 35 -0.756 2.915 1.904 1.00 0.00 O ATOM 524 CB LEU A 35 0.747 0.553 0.338 1.00 0.00 C ATOM 525 CG LEU A 35 2.154 0.769 -0.203 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.211 0.420 -1.696 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.588 2.232 -0.067 1.00 0.00 C ATOM 0 H LEU A 35 0.342 -1.176 2.146 1.00 0.00 H new ATOM 0 HA LEU A 35 1.308 1.464 2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.491 -0.495 0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.065 1.144 -0.274 1.00 0.00 H new ATOM 0 HG LEU A 35 2.816 0.127 0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.223 0.579 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 35 1.933 -0.625 -1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.518 1.057 -2.245 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.597 2.351 -0.463 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.902 2.869 -0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.575 2.519 0.984 1.00 0.00 H new ATOM 539 N ARG A 36 -2.010 1.069 2.133 1.00 0.00 N ATOM 540 CA ARG A 36 -3.292 1.774 2.243 1.00 0.00 C ATOM 541 C ARG A 36 -3.281 2.639 3.487 1.00 0.00 C ATOM 542 O ARG A 36 -3.474 3.851 3.400 1.00 0.00 O ATOM 543 CB ARG A 36 -4.498 0.820 2.329 1.00 0.00 C ATOM 544 CG ARG A 36 -4.711 -0.183 1.203 1.00 0.00 C ATOM 545 CD ARG A 36 -5.504 0.394 0.064 1.00 0.00 C ATOM 546 NE ARG A 36 -5.348 -0.418 -1.150 1.00 0.00 N ATOM 547 CZ ARG A 36 -5.994 -1.554 -1.454 1.00 0.00 C ATOM 548 NH1 ARG A 36 -6.905 -2.096 -0.645 1.00 0.00 N ATOM 549 NH2 ARG A 36 -5.705 -2.172 -2.596 1.00 0.00 N ATOM 0 H ARG A 36 -2.092 0.056 2.215 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.403 2.371 1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.412 0.260 3.260 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.398 1.430 2.405 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.743 -0.521 0.833 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.227 -1.060 1.594 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.558 0.445 0.339 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.176 1.415 -0.132 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.674 -0.081 -1.838 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.133 -1.645 0.241 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.374 -2.961 -0.913 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.002 -1.781 -3.224 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.186 -3.037 -2.844 1.00 0.00 H new ATOM 563 N LYS A 37 -3.050 2.009 4.643 1.00 0.00 N ATOM 564 CA LYS A 37 -3.096 2.711 5.925 1.00 0.00 C ATOM 565 C LYS A 37 -1.990 3.760 6.017 1.00 0.00 C ATOM 566 O LYS A 37 -2.177 4.796 6.658 1.00 0.00 O ATOM 567 CB LYS A 37 -3.109 1.725 7.105 1.00 0.00 C ATOM 568 CG LYS A 37 -1.753 1.071 7.404 1.00 0.00 C ATOM 569 CD LYS A 37 -1.907 -0.066 8.424 1.00 0.00 C ATOM 570 CE LYS A 37 -0.613 -0.859 8.636 1.00 0.00 C ATOM 571 NZ LYS A 37 0.487 -0.030 9.165 1.00 0.00 N ATOM 0 H LYS A 37 -2.830 1.016 4.715 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.037 3.258 5.987 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.449 2.251 7.997 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.838 0.942 6.899 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.321 0.682 6.482 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.061 1.820 7.789 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.232 0.350 9.378 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.691 -0.744 8.088 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.805 -1.681 9.325 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.305 -1.302 7.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.341 -0.614 9.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.682 0.750 8.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.215 0.359 10.090 1.00 0.00 H new ATOM 585 N CYS A 38 -0.860 3.520 5.338 1.00 0.00 N ATOM 586 CA CYS A 38 0.152 4.529 5.152 1.00 0.00 C ATOM 587 C CYS A 38 -0.402 5.658 4.295 1.00 0.00 C ATOM 588 O CYS A 38 -0.339 6.808 4.685 1.00 0.00 O ATOM 589 CB CYS A 38 1.400 3.932 4.510 1.00 0.00 C ATOM 590 SG CYS A 38 2.712 5.161 4.310 1.00 0.00 S ATOM 0 H CYS A 38 -0.637 2.621 4.910 1.00 0.00 H new ATOM 0 HA CYS A 38 0.435 4.928 6.126 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.765 3.108 5.124 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.143 3.514 3.537 1.00 0.00 H new ATOM 592 N CYS A 39 -0.930 5.353 3.115 1.00 0.00 N ATOM 593 CA CYS A 39 -1.296 6.345 2.121 1.00 0.00 C ATOM 594 C CYS A 39 -2.383 7.274 2.625 1.00 0.00 C ATOM 595 O CYS A 39 -2.264 8.496 2.551 1.00 0.00 O ATOM 596 CB CYS A 39 -1.723 5.595 0.876 1.00 0.00 C ATOM 597 SG CYS A 39 -2.178 6.552 -0.579 1.00 0.00 S ATOM 0 H CYS A 39 -1.117 4.394 2.821 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.446 6.990 1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.909 4.927 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.574 4.967 1.141 1.00 0.00 H new ATOM 599 N ALA A 40 -3.412 6.668 3.207 1.00 0.00 N ATOM 600 CA ALA A 40 -4.589 7.346 3.699 1.00 0.00 C ATOM 601 C ALA A 40 -4.296 8.204 4.934 1.00 0.00 C ATOM 602 O ALA A 40 -5.207 8.860 5.438 1.00 0.00 O ATOM 603 CB ALA A 40 -5.683 6.309 3.986 1.00 0.00 C ATOM 0 H ALA A 40 -3.443 5.659 3.350 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.935 8.036 2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.575 6.814 4.358 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.926 5.773 3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.327 5.603 4.736 1.00 0.00 H new ATOM 609 N GLN A 41 -3.049 8.231 5.429 1.00 0.00 N ATOM 610 CA GLN A 41 -2.643 9.137 6.472 1.00 0.00 C ATOM 611 C GLN A 41 -2.415 10.548 5.933 1.00 0.00 C ATOM 612 O GLN A 41 -2.237 11.475 6.724 1.00 0.00 O ATOM 613 CB GLN A 41 -1.326 8.607 7.035 1.00 0.00 C ATOM 614 CG GLN A 41 -1.220 8.618 8.539 1.00 0.00 C ATOM 615 CD GLN A 41 -2.276 7.776 9.266 1.00 0.00 C ATOM 616 OE1 GLN A 41 -2.794 8.193 10.294 1.00 0.00 O ATOM 617 NE2 GLN A 41 -2.624 6.584 8.789 1.00 0.00 N ATOM 0 H GLN A 41 -2.303 7.615 5.104 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.424 9.193 7.230 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.185 7.585 6.684 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -0.509 9.201 6.625 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.231 8.258 8.822 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -1.295 9.648 8.887 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.195 6.232 7.933 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.320 6.022 9.279 1.00 0.00 H new ATOM 626 N TYR A 42 -2.379 10.708 4.602 1.00 0.00 N ATOM 627 CA TYR A 42 -1.855 11.888 3.969 1.00 0.00 C ATOM 628 C TYR A 42 -2.641 12.338 2.736 1.00 0.00 C ATOM 629 O TYR A 42 -3.327 11.531 2.109 1.00 0.00 O ATOM 630 CB TYR A 42 -0.438 11.546 3.515 1.00 0.00 C ATOM 631 CG TYR A 42 0.461 10.963 4.584 1.00 0.00 C ATOM 632 CD1 TYR A 42 0.995 11.776 5.594 1.00 0.00 C ATOM 633 CD2 TYR A 42 0.761 9.592 4.567 1.00 0.00 C ATOM 634 CE1 TYR A 42 1.881 11.240 6.539 1.00 0.00 C ATOM 635 CE2 TYR A 42 1.670 9.045 5.484 1.00 0.00 C ATOM 636 CZ TYR A 42 2.242 9.872 6.479 1.00 0.00 C ATOM 637 OH TYR A 42 3.085 9.332 7.402 1.00 0.00 O ATOM 0 H TYR A 42 -2.720 10.006 3.945 1.00 0.00 H new ATOM 0 HA TYR A 42 -1.909 12.704 4.690 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -0.500 10.837 2.689 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.029 12.450 3.124 1.00 0.00 H new ATOM 0 HD1 TYR A 42 0.722 12.820 5.644 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.286 8.951 3.839 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.289 11.872 7.314 1.00 0.00 H new ATOM 0 HE2 TYR A 42 1.932 7.999 5.431 1.00 0.00 H new ATOM 0 HH TYR A 42 3.220 8.381 7.205 1.00 0.00 H new ATOM 647 N PRO A 43 -2.484 13.609 2.326 1.00 0.00 N ATOM 648 CA PRO A 43 -2.917 14.054 1.010 1.00 0.00 C ATOM 649 C PRO A 43 -1.954 13.384 0.019 1.00 0.00 C ATOM 650 O PRO A 43 -0.758 13.667 0.061 1.00 0.00 O ATOM 651 CB PRO A 43 -2.799 15.582 1.043 1.00 0.00 C ATOM 652 CG PRO A 43 -1.706 15.854 2.082 1.00 0.00 C ATOM 653 CD PRO A 43 -1.838 14.690 3.066 1.00 0.00 C ATOM 0 HA PRO A 43 -3.936 13.795 0.724 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.527 15.981 0.066 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.743 16.048 1.327 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.717 15.880 1.624 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.854 16.814 2.576 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.861 14.380 3.437 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.431 14.978 3.934 1.00 0.00 H new ATOM 661 N LYS A 44 -2.439 12.478 -0.843 1.00 0.00 N ATOM 662 CA LYS A 44 -1.606 11.564 -1.641 1.00 0.00 C ATOM 663 C LYS A 44 -0.380 12.155 -2.348 1.00 0.00 C ATOM 664 O LYS A 44 0.620 11.451 -2.450 1.00 0.00 O ATOM 665 CB LYS A 44 -2.454 10.699 -2.588 1.00 0.00 C ATOM 666 CG LYS A 44 -2.938 11.350 -3.896 1.00 0.00 C ATOM 667 CD LYS A 44 -3.926 12.506 -3.697 1.00 0.00 C ATOM 668 CE LYS A 44 -4.460 12.960 -5.058 1.00 0.00 C ATOM 669 NZ LYS A 44 -5.433 14.057 -4.920 1.00 0.00 N ATOM 0 H LYS A 44 -3.438 12.357 -1.008 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.152 10.931 -0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.873 9.814 -2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.330 10.356 -2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.073 11.718 -4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.409 10.587 -4.515 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.750 12.188 -3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.433 13.337 -3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.630 13.286 -5.685 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.930 12.117 -5.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.774 14.339 -5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.237 13.738 -4.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.977 14.870 -4.459 1.00 0.00 H new ATOM 683 N GLY A 45 -0.396 13.437 -2.741 1.00 0.00 N ATOM 684 CA GLY A 45 0.773 14.150 -3.267 1.00 0.00 C ATOM 685 C GLY A 45 2.004 14.102 -2.346 1.00 0.00 C ATOM 686 O GLY A 45 3.119 14.329 -2.808 1.00 0.00 O ATOM 0 H GLY A 45 -1.236 14.015 -2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.040 13.725 -4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.502 15.192 -3.440 1.00 0.00 H new ATOM 690 N ARG A 46 1.818 13.757 -1.065 1.00 0.00 N ATOM 691 CA ARG A 46 2.834 13.413 -0.082 1.00 0.00 C ATOM 692 C ARG A 46 3.784 12.328 -0.583 1.00 0.00 C ATOM 693 O ARG A 46 4.917 12.247 -0.097 1.00 0.00 O ATOM 694 CB ARG A 46 2.045 12.884 1.131 1.00 0.00 C ATOM 695 CG ARG A 46 2.842 12.189 2.236 1.00 0.00 C ATOM 696 CD ARG A 46 3.610 13.159 3.125 1.00 0.00 C ATOM 697 NE ARG A 46 4.912 13.492 2.527 1.00 0.00 N ATOM 698 CZ ARG A 46 5.801 14.358 3.026 1.00 0.00 C ATOM 699 NH1 ARG A 46 5.477 15.126 4.066 1.00 0.00 N ATOM 700 NH2 ARG A 46 7.013 14.445 2.484 1.00 0.00 N ATOM 0 H ARG A 46 0.880 13.710 -0.667 1.00 0.00 H new ATOM 0 HA ARG A 46 3.456 14.278 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 46 1.510 13.722 1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.293 12.184 0.766 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.160 11.603 2.853 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.544 11.489 1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.027 14.069 3.268 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.759 12.717 4.110 1.00 0.00 H new ATOM 0 HE ARG A 46 5.158 13.022 1.656 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.549 15.054 4.483 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.157 15.785 4.444 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.261 13.853 1.691 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.694 15.104 2.861 1.00 0.00 H new ATOM 714 N SER A 47 3.314 11.439 -1.465 1.00 0.00 N ATOM 715 CA SER A 47 4.017 10.237 -1.827 1.00 0.00 C ATOM 716 C SER A 47 3.728 9.816 -3.260 1.00 0.00 C ATOM 717 O SER A 47 2.597 9.844 -3.749 1.00 0.00 O ATOM 718 CB SER A 47 3.649 9.171 -0.795 1.00 0.00 C ATOM 719 OG SER A 47 3.851 7.853 -1.252 1.00 0.00 O ATOM 0 H SER A 47 2.421 11.550 -1.945 1.00 0.00 H new ATOM 0 HA SER A 47 5.095 10.400 -1.809 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.241 9.329 0.106 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.603 9.294 -0.515 1.00 0.00 H new ATOM 0 HG SER A 47 4.685 7.501 -0.876 1.00 0.00 H new ATOM 725 N VAL A 48 4.794 9.365 -3.910 1.00 0.00 N ATOM 726 CA VAL A 48 4.773 8.840 -5.257 1.00 0.00 C ATOM 727 C VAL A 48 4.003 7.525 -5.257 1.00 0.00 C ATOM 728 O VAL A 48 3.032 7.375 -5.994 1.00 0.00 O ATOM 729 CB VAL A 48 6.201 8.667 -5.818 1.00 0.00 C ATOM 730 CG1 VAL A 48 6.095 8.355 -7.316 1.00 0.00 C ATOM 731 CG2 VAL A 48 7.076 9.915 -5.609 1.00 0.00 C ATOM 0 H VAL A 48 5.725 9.357 -3.494 1.00 0.00 H new ATOM 0 HA VAL A 48 4.270 9.549 -5.915 1.00 0.00 H new ATOM 0 HB VAL A 48 6.682 7.852 -5.277 1.00 0.00 H new ATOM 0 HG11 VAL A 48 7.094 8.229 -7.733 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.524 7.437 -7.457 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.591 9.177 -7.824 1.00 0.00 H new ATOM 0 HG21 VAL A 48 8.069 9.737 -6.023 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.620 10.767 -6.113 1.00 0.00 H new ATOM 0 HG23 VAL A 48 7.160 10.126 -4.543 1.00 0.00 H new ATOM 741 N VAL A 49 4.413 6.574 -4.412 1.00 0.00 N ATOM 742 CA VAL A 49 3.795 5.262 -4.369 1.00 0.00 C ATOM 743 C VAL A 49 2.316 5.393 -3.994 1.00 0.00 C ATOM 744 O VAL A 49 1.490 4.784 -4.662 1.00 0.00 O ATOM 745 CB VAL A 49 4.580 4.312 -3.446 1.00 0.00 C ATOM 746 CG1 VAL A 49 6.072 4.263 -3.796 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.504 4.715 -1.979 1.00 0.00 C ATOM 0 H VAL A 49 5.177 6.698 -3.747 1.00 0.00 H new ATOM 0 HA VAL A 49 3.831 4.809 -5.360 1.00 0.00 H new ATOM 0 HB VAL A 49 4.108 3.342 -3.601 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.583 3.580 -3.117 1.00 0.00 H new ATOM 0 HG12 VAL A 49 6.194 3.914 -4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.502 5.260 -3.698 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.076 4.009 -1.377 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.918 5.716 -1.855 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.464 4.710 -1.654 1.00 0.00 H new ATOM 757 N CYS A 50 1.970 6.235 -3.007 1.00 0.00 N ATOM 758 CA CYS A 50 0.606 6.487 -2.549 1.00 0.00 C ATOM 759 C CYS A 50 -0.215 7.145 -3.667 1.00 0.00 C ATOM 760 O CYS A 50 -1.409 6.876 -3.793 1.00 0.00 O ATOM 761 CB CYS A 50 0.682 7.425 -1.340 1.00 0.00 C ATOM 762 SG CYS A 50 -0.856 8.092 -0.658 1.00 0.00 S ATOM 0 H CYS A 50 2.663 6.776 -2.491 1.00 0.00 H new ATOM 0 HA CYS A 50 0.122 5.549 -2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.194 6.891 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.314 8.269 -1.616 1.00 0.00 H new ATOM 764 N SER A 51 0.425 7.956 -4.522 1.00 0.00 N ATOM 765 CA SER A 51 -0.211 8.491 -5.716 1.00 0.00 C ATOM 766 C SER A 51 -0.508 7.373 -6.726 1.00 0.00 C ATOM 767 O SER A 51 -1.480 7.483 -7.470 1.00 0.00 O ATOM 768 CB SER A 51 0.642 9.609 -6.323 1.00 0.00 C ATOM 769 OG SER A 51 0.815 10.667 -5.399 1.00 0.00 O ATOM 0 H SER A 51 1.393 8.253 -4.399 1.00 0.00 H new ATOM 0 HA SER A 51 -1.169 8.929 -5.437 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.614 9.213 -6.615 1.00 0.00 H new ATOM 0 HB3 SER A 51 0.166 9.985 -7.228 1.00 0.00 H new ATOM 0 HG SER A 51 1.533 10.440 -4.772 1.00 0.00 H new ATOM 775 N GLY A 52 0.260 6.269 -6.716 1.00 0.00 N ATOM 776 CA GLY A 52 -0.123 5.054 -7.451 1.00 0.00 C ATOM 777 C GLY A 52 -1.296 4.371 -6.796 1.00 0.00 C ATOM 778 O GLY A 52 -2.167 3.762 -7.416 1.00 0.00 O ATOM 0 H GLY A 52 1.143 6.195 -6.211 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.376 5.312 -8.479 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.724 4.369 -7.493 1.00 0.00 H new ATOM 782 N PHE A 53 -1.256 4.456 -5.485 1.00 0.00 N ATOM 783 CA PHE A 53 -2.019 3.653 -4.609 1.00 0.00 C ATOM 784 C PHE A 53 -3.456 4.040 -4.436 1.00 0.00 C ATOM 785 O PHE A 53 -4.300 3.157 -4.396 1.00 0.00 O ATOM 786 CB PHE A 53 -1.297 3.700 -3.291 1.00 0.00 C ATOM 787 CG PHE A 53 -1.409 2.375 -2.702 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.752 1.299 -3.325 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.227 2.225 -1.595 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.884 0.027 -2.773 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.312 0.970 -1.051 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.666 -0.122 -1.621 1.00 0.00 C ATOM 0 H PHE A 53 -0.658 5.123 -4.997 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.090 2.655 -5.041 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.251 3.973 -3.433 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.737 4.452 -2.636 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.157 1.456 -4.213 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.773 3.059 -1.179 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.395 -0.824 -3.223 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.897 0.825 -0.155 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.769 -1.098 -1.169 1.00 0.00 H new ATOM 802 N GLU A 54 -3.751 5.330 -4.352 1.00 0.00 N ATOM 803 CA GLU A 54 -5.138 5.748 -4.385 1.00 0.00 C ATOM 804 C GLU A 54 -5.775 5.378 -5.732 1.00 0.00 C ATOM 805 O GLU A 54 -6.961 5.048 -5.749 1.00 0.00 O ATOM 806 CB GLU A 54 -5.305 7.223 -4.014 1.00 0.00 C ATOM 807 CG GLU A 54 -4.821 7.477 -2.574 1.00 0.00 C ATOM 808 CD GLU A 54 -5.530 8.662 -1.910 1.00 0.00 C ATOM 809 OE1 GLU A 54 -5.775 9.667 -2.615 1.00 0.00 O ATOM 810 OE2 GLU A 54 -5.809 8.550 -0.697 1.00 0.00 O ATOM 0 H GLU A 54 -3.068 6.083 -4.263 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.683 5.202 -3.615 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.740 7.845 -4.708 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.352 7.511 -4.108 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.985 6.580 -1.977 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.747 7.661 -2.584 1.00 0.00 H new