USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 358 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 GLN : amide:sc= 1.47 K(o=2.7,f=-2.5) USER MOD Set 1.2: A 42 TYR OH : rot 129:sc= 1.24 USER MOD Set 2.1: A 15 GLN : amide:sc= 0.617 K(o=1.3,f=-5.8!) USER MOD Set 2.2: A 19 GLN : amide:sc= 0.649 K(o=1.3,f=-2.4!) USER MOD Set 3.1: A 8 GLN : amide:sc= 0.917 K(o=1.7,f=0.88) USER MOD Set 3.2: A 12 CYS SG : rot 79:sc= 0.8 USER MOD Single : A 9 LYS NZ :NH3+ 164:sc= 0.433 (180deg=0.319) USER MOD Single : A 10 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.83) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0418) USER MOD Single : A 21 ASN : amide:sc= 1.11 K(o=1.1,f=-0.11) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 172:sc= -0.0325 (180deg=-0.173) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0523 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=-0.18) USER MOD Single : A 33 GLN : amide:sc= 0.0914 K(o=0.091,f=-3.4!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 174:sc= 0.169 (180deg=0.146) USER MOD Single : A 47 SER OG : rot 106:sc= 1.38 USER MOD Single : A 51 SER OG : rot 103:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 9.310 10.140 -0.032 1.00 0.00 N ATOM 74 CA ASP A 5 8.067 9.399 -0.034 1.00 0.00 C ATOM 75 C ASP A 5 7.956 8.504 1.215 1.00 0.00 C ATOM 76 O ASP A 5 8.601 7.454 1.241 1.00 0.00 O ATOM 77 CB ASP A 5 8.039 8.597 -1.344 1.00 0.00 C ATOM 78 CG ASP A 5 6.708 7.902 -1.605 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.013 7.524 -0.635 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.346 7.773 -2.794 1.00 0.00 O ATOM 0 HA ASP A 5 7.204 10.063 0.012 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.259 9.267 -2.175 1.00 0.00 H new ATOM 0 HB3 ASP A 5 8.831 7.849 -1.319 1.00 0.00 H new ATOM 85 N PRO A 6 7.129 8.847 2.230 1.00 0.00 N ATOM 86 CA PRO A 6 6.977 8.070 3.472 1.00 0.00 C ATOM 87 C PRO A 6 6.603 6.604 3.226 1.00 0.00 C ATOM 88 O PRO A 6 6.940 5.702 3.995 1.00 0.00 O ATOM 89 CB PRO A 6 5.836 8.741 4.243 1.00 0.00 C ATOM 90 CG PRO A 6 5.764 10.147 3.666 1.00 0.00 C ATOM 91 CD PRO A 6 6.143 9.913 2.209 1.00 0.00 C ATOM 0 HA PRO A 6 7.926 8.060 4.008 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.896 8.207 4.106 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.038 8.761 5.314 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.767 10.577 3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.455 10.828 4.163 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.272 9.630 1.618 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.553 10.818 1.760 1.00 0.00 H new ATOM 99 N CYS A 7 5.854 6.394 2.144 1.00 0.00 N ATOM 100 CA CYS A 7 5.190 5.166 1.801 1.00 0.00 C ATOM 101 C CYS A 7 5.970 4.306 0.825 1.00 0.00 C ATOM 102 O CYS A 7 5.625 3.137 0.645 1.00 0.00 O ATOM 103 CB CYS A 7 3.811 5.536 1.258 1.00 0.00 C ATOM 104 SG CYS A 7 2.662 6.164 2.517 1.00 0.00 S ATOM 0 H CYS A 7 5.694 7.127 1.453 1.00 0.00 H new ATOM 0 HA CYS A 7 5.104 4.545 2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.929 6.291 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.371 4.658 0.786 1.00 0.00 H new ATOM 106 N GLN A 8 7.035 4.840 0.222 1.00 0.00 N ATOM 107 CA GLN A 8 7.830 4.108 -0.735 1.00 0.00 C ATOM 108 C GLN A 8 8.512 2.906 -0.068 1.00 0.00 C ATOM 109 O GLN A 8 8.751 1.899 -0.738 1.00 0.00 O ATOM 110 CB GLN A 8 8.775 5.111 -1.397 1.00 0.00 C ATOM 111 CG GLN A 8 9.849 4.496 -2.279 1.00 0.00 C ATOM 112 CD GLN A 8 9.290 3.826 -3.533 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.153 4.452 -4.575 1.00 0.00 O ATOM 114 NE2 GLN A 8 8.938 2.550 -3.455 1.00 0.00 N ATOM 0 H GLN A 8 7.360 5.792 0.391 1.00 0.00 H new ATOM 0 HA GLN A 8 7.224 3.658 -1.522 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.184 5.802 -1.998 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.259 5.700 -0.618 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.555 5.272 -2.574 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.407 3.760 -1.700 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.058 2.040 -2.580 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.547 2.078 -4.270 1.00 0.00 H new ATOM 123 N LYS A 9 8.755 2.970 1.246 1.00 0.00 N ATOM 124 CA LYS A 9 9.186 1.830 2.040 1.00 0.00 C ATOM 125 C LYS A 9 8.139 0.725 1.968 1.00 0.00 C ATOM 126 O LYS A 9 8.438 -0.392 1.560 1.00 0.00 O ATOM 127 CB LYS A 9 9.426 2.272 3.491 1.00 0.00 C ATOM 128 CG LYS A 9 9.864 1.138 4.436 1.00 0.00 C ATOM 129 CD LYS A 9 11.092 0.349 3.955 1.00 0.00 C ATOM 130 CE LYS A 9 11.484 -0.680 5.017 1.00 0.00 C ATOM 131 NZ LYS A 9 12.527 -1.596 4.520 1.00 0.00 N ATOM 0 H LYS A 9 8.655 3.828 1.788 1.00 0.00 H new ATOM 0 HA LYS A 9 10.122 1.438 1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.189 3.051 3.500 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.510 2.718 3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.081 1.562 5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.031 0.447 4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.870 -0.152 3.013 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.923 1.028 3.767 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.844 -0.166 5.908 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.605 -1.253 5.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.961 -2.095 5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.101 -2.288 3.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.255 -1.052 4.016 1.00 0.00 H new ATOM 145 N GLN A 10 6.900 1.052 2.335 1.00 0.00 N ATOM 146 CA GLN A 10 5.805 0.095 2.378 1.00 0.00 C ATOM 147 C GLN A 10 5.565 -0.488 0.980 1.00 0.00 C ATOM 148 O GLN A 10 5.389 -1.696 0.859 1.00 0.00 O ATOM 149 CB GLN A 10 4.540 0.734 2.982 1.00 0.00 C ATOM 150 CG GLN A 10 4.613 0.910 4.512 1.00 0.00 C ATOM 151 CD GLN A 10 5.731 1.848 4.970 1.00 0.00 C ATOM 152 OE1 GLN A 10 6.746 1.410 5.491 1.00 0.00 O ATOM 153 NE2 GLN A 10 5.590 3.145 4.730 1.00 0.00 N ATOM 0 H GLN A 10 6.631 1.996 2.612 1.00 0.00 H new ATOM 0 HA GLN A 10 6.074 -0.733 3.034 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.377 1.707 2.519 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.677 0.116 2.736 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.658 1.295 4.871 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.757 -0.066 4.975 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.736 3.493 4.294 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.336 3.794 4.981 1.00 0.00 H new ATOM 162 N ALA A 11 5.652 0.337 -0.072 1.00 0.00 N ATOM 163 CA ALA A 11 5.623 -0.083 -1.470 1.00 0.00 C ATOM 164 C ALA A 11 6.743 -1.072 -1.807 1.00 0.00 C ATOM 165 O ALA A 11 6.489 -2.059 -2.494 1.00 0.00 O ATOM 166 CB ALA A 11 5.675 1.141 -2.379 1.00 0.00 C ATOM 0 H ALA A 11 5.747 1.347 0.035 1.00 0.00 H new ATOM 0 HA ALA A 11 4.686 -0.613 -1.639 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.653 0.822 -3.421 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.816 1.781 -2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.593 1.697 -2.189 1.00 0.00 H new ATOM 172 N CYS A 12 7.966 -0.851 -1.310 1.00 0.00 N ATOM 173 CA CYS A 12 9.037 -1.836 -1.442 1.00 0.00 C ATOM 174 C CYS A 12 8.641 -3.156 -0.775 1.00 0.00 C ATOM 175 O CYS A 12 8.847 -4.229 -1.346 1.00 0.00 O ATOM 176 CB CYS A 12 10.357 -1.341 -0.837 1.00 0.00 C ATOM 177 SG CYS A 12 11.018 0.078 -1.749 1.00 0.00 S ATOM 0 H CYS A 12 8.234 -0.001 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 12 9.189 -1.992 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.199 -1.063 0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.087 -2.150 -0.843 1.00 0.00 H new ATOM 0 HG CYS A 12 10.377 1.154 -1.402 1.00 0.00 H new ATOM 182 N GLU A 13 8.060 -3.085 0.427 1.00 0.00 N ATOM 183 CA GLU A 13 7.640 -4.268 1.161 1.00 0.00 C ATOM 184 C GLU A 13 6.521 -5.027 0.452 1.00 0.00 C ATOM 185 O GLU A 13 6.389 -6.218 0.709 1.00 0.00 O ATOM 186 CB GLU A 13 7.246 -3.958 2.614 1.00 0.00 C ATOM 187 CG GLU A 13 8.338 -3.272 3.445 1.00 0.00 C ATOM 188 CD GLU A 13 9.723 -3.899 3.267 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.856 -5.101 3.588 1.00 0.00 O ATOM 190 OE2 GLU A 13 10.626 -3.180 2.781 1.00 0.00 O ATOM 0 H GLU A 13 7.871 -2.207 0.911 1.00 0.00 H new ATOM 0 HA GLU A 13 8.516 -4.916 1.191 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.361 -3.322 2.608 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.966 -4.889 3.106 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.386 -2.219 3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.062 -3.313 4.499 1.00 0.00 H new ATOM 197 N ILE A 14 5.763 -4.418 -0.469 1.00 0.00 N ATOM 198 CA ILE A 14 4.833 -5.147 -1.316 1.00 0.00 C ATOM 199 C ILE A 14 5.597 -6.189 -2.115 1.00 0.00 C ATOM 200 O ILE A 14 5.254 -7.372 -2.093 1.00 0.00 O ATOM 201 CB ILE A 14 4.076 -4.219 -2.272 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.410 -3.031 -1.589 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.056 -5.001 -3.108 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.296 -3.363 -0.624 1.00 0.00 C ATOM 0 H ILE A 14 5.782 -3.413 -0.641 1.00 0.00 H new ATOM 0 HA ILE A 14 4.096 -5.626 -0.671 1.00 0.00 H new ATOM 0 HB ILE A 14 4.836 -3.799 -2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.175 -2.470 -1.052 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.012 -2.370 -2.359 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.534 -4.317 -3.777 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.573 -5.760 -3.695 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.336 -5.482 -2.446 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.897 -2.442 -0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.503 -3.893 -1.152 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.683 -3.994 0.176 1.00 0.00 H new ATOM 216 N GLN A 15 6.629 -5.722 -2.824 1.00 0.00 N ATOM 217 CA GLN A 15 7.443 -6.572 -3.662 1.00 0.00 C ATOM 218 C GLN A 15 8.083 -7.635 -2.788 1.00 0.00 C ATOM 219 O GLN A 15 7.907 -8.824 -3.028 1.00 0.00 O ATOM 220 CB GLN A 15 8.484 -5.754 -4.450 1.00 0.00 C ATOM 221 CG GLN A 15 7.952 -5.312 -5.822 1.00 0.00 C ATOM 222 CD GLN A 15 7.914 -6.454 -6.846 1.00 0.00 C ATOM 223 OE1 GLN A 15 7.752 -7.626 -6.510 1.00 0.00 O ATOM 224 NE2 GLN A 15 8.071 -6.143 -8.125 1.00 0.00 N ATOM 0 H GLN A 15 6.914 -4.743 -2.825 1.00 0.00 H new ATOM 0 HA GLN A 15 6.821 -7.060 -4.413 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.768 -4.875 -3.871 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.386 -6.351 -4.586 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.948 -4.905 -5.702 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.579 -4.507 -6.206 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.205 -5.170 -8.401 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.058 -6.877 -8.834 1.00 0.00 H new ATOM 233 N LYS A 16 8.768 -7.231 -1.721 1.00 0.00 N ATOM 234 CA LYS A 16 9.508 -8.196 -0.927 1.00 0.00 C ATOM 235 C LYS A 16 8.574 -9.151 -0.191 1.00 0.00 C ATOM 236 O LYS A 16 8.946 -10.310 -0.018 1.00 0.00 O ATOM 237 CB LYS A 16 10.398 -7.451 0.073 1.00 0.00 C ATOM 238 CG LYS A 16 11.455 -6.546 -0.587 1.00 0.00 C ATOM 239 CD LYS A 16 11.693 -5.293 0.267 1.00 0.00 C ATOM 240 CE LYS A 16 12.763 -4.374 -0.331 1.00 0.00 C ATOM 241 NZ LYS A 16 14.102 -4.991 -0.310 1.00 0.00 N ATOM 0 H LYS A 16 8.824 -6.266 -1.395 1.00 0.00 H new ATOM 0 HA LYS A 16 10.125 -8.794 -1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.768 -6.843 0.723 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.903 -8.179 0.708 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.389 -7.095 -0.708 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.124 -6.257 -1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.758 -4.741 0.366 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.995 -5.592 1.271 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.495 -4.127 -1.358 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.788 -3.437 0.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.809 -4.298 -0.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.329 -5.296 0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.115 -5.815 -0.944 1.00 0.00 H new ATOM 255 N CYS A 17 7.360 -8.724 0.186 1.00 0.00 N ATOM 256 CA CYS A 17 6.340 -9.640 0.671 1.00 0.00 C ATOM 257 C CYS A 17 6.070 -10.675 -0.406 1.00 0.00 C ATOM 258 O CYS A 17 6.034 -11.864 -0.104 1.00 0.00 O ATOM 259 CB CYS A 17 5.043 -8.908 1.015 1.00 0.00 C ATOM 260 SG CYS A 17 3.623 -9.985 1.365 1.00 0.00 S ATOM 0 H CYS A 17 7.069 -7.747 0.161 1.00 0.00 H new ATOM 0 HA CYS A 17 6.702 -10.116 1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.221 -8.273 1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.784 -8.249 0.186 1.00 0.00 H new ATOM 262 N LEU A 18 5.879 -10.232 -1.651 1.00 0.00 N ATOM 263 CA LEU A 18 5.634 -11.114 -2.773 1.00 0.00 C ATOM 264 C LEU A 18 6.782 -12.110 -2.924 1.00 0.00 C ATOM 265 O LEU A 18 6.518 -13.305 -3.054 1.00 0.00 O ATOM 266 CB LEU A 18 5.378 -10.293 -4.055 1.00 0.00 C ATOM 267 CG LEU A 18 3.932 -10.473 -4.540 1.00 0.00 C ATOM 268 CD1 LEU A 18 3.051 -9.361 -3.964 1.00 0.00 C ATOM 269 CD2 LEU A 18 3.838 -10.391 -6.072 1.00 0.00 C ATOM 0 H LEU A 18 5.892 -9.243 -1.901 1.00 0.00 H new ATOM 0 HA LEU A 18 4.732 -11.698 -2.588 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.572 -9.238 -3.861 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.070 -10.606 -4.837 1.00 0.00 H new ATOM 0 HG LEU A 18 3.598 -11.455 -4.206 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.026 -9.493 -4.311 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.074 -9.405 -2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.425 -8.392 -4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.801 -10.523 -6.380 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.195 -9.417 -6.407 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.451 -11.175 -6.517 1.00 0.00 H new ATOM 281 N GLN A 19 8.037 -11.654 -2.872 1.00 0.00 N ATOM 282 CA GLN A 19 9.210 -12.520 -2.876 1.00 0.00 C ATOM 283 C GLN A 19 9.174 -13.515 -1.714 1.00 0.00 C ATOM 284 O GLN A 19 9.371 -14.708 -1.937 1.00 0.00 O ATOM 285 CB GLN A 19 10.506 -11.690 -2.942 1.00 0.00 C ATOM 286 CG GLN A 19 10.832 -11.108 -4.338 1.00 0.00 C ATOM 287 CD GLN A 19 10.109 -9.810 -4.729 1.00 0.00 C ATOM 288 OE1 GLN A 19 10.595 -8.731 -4.411 1.00 0.00 O ATOM 289 NE2 GLN A 19 8.982 -9.861 -5.444 1.00 0.00 N ATOM 0 H GLN A 19 8.265 -10.661 -2.825 1.00 0.00 H new ATOM 0 HA GLN A 19 9.193 -13.127 -3.781 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.432 -10.868 -2.229 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.339 -12.316 -2.621 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.906 -10.928 -4.390 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.599 -11.866 -5.086 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.584 -10.763 -5.705 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.520 -8.998 -5.729 1.00 0.00 H new ATOM 298 N ALA A 20 8.830 -13.062 -0.507 1.00 0.00 N ATOM 299 CA ALA A 20 8.657 -13.915 0.660 1.00 0.00 C ATOM 300 C ALA A 20 7.458 -14.875 0.547 1.00 0.00 C ATOM 301 O ALA A 20 7.365 -15.804 1.348 1.00 0.00 O ATOM 302 CB ALA A 20 8.535 -13.036 1.911 1.00 0.00 C ATOM 0 H ALA A 20 8.662 -12.075 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 20 9.538 -14.553 0.731 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.405 -13.669 2.789 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.439 -12.438 2.025 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.674 -12.376 1.809 1.00 0.00 H new ATOM 308 N ASN A 21 6.547 -14.684 -0.421 1.00 0.00 N ATOM 309 CA ASN A 21 5.292 -15.419 -0.538 1.00 0.00 C ATOM 310 C ASN A 21 5.150 -16.113 -1.896 1.00 0.00 C ATOM 311 O ASN A 21 4.081 -16.647 -2.177 1.00 0.00 O ATOM 312 CB ASN A 21 4.112 -14.488 -0.224 1.00 0.00 C ATOM 313 CG ASN A 21 3.993 -14.269 1.280 1.00 0.00 C ATOM 314 OD1 ASN A 21 3.377 -15.057 1.984 1.00 0.00 O ATOM 315 ND2 ASN A 21 4.597 -13.215 1.801 1.00 0.00 N ATOM 0 H ASN A 21 6.673 -13.993 -1.161 1.00 0.00 H new ATOM 0 HA ASN A 21 5.293 -16.223 0.198 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.252 -13.531 -0.727 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.188 -14.919 -0.609 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.554 -13.048 2.806 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.106 -12.569 1.198 1.00 0.00 H new ATOM 322 N SER A 22 6.195 -16.134 -2.741 1.00 0.00 N ATOM 323 CA SER A 22 6.165 -16.776 -4.060 1.00 0.00 C ATOM 324 C SER A 22 5.069 -16.169 -4.933 1.00 0.00 C ATOM 325 O SER A 22 4.356 -16.853 -5.665 1.00 0.00 O ATOM 326 CB SER A 22 6.034 -18.294 -3.943 1.00 0.00 C ATOM 327 OG SER A 22 7.016 -18.803 -3.064 1.00 0.00 O ATOM 0 H SER A 22 7.092 -15.700 -2.522 1.00 0.00 H new ATOM 0 HA SER A 22 7.118 -16.583 -4.552 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.040 -18.553 -3.579 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.143 -18.752 -4.926 1.00 0.00 H new ATOM 0 HG SER A 22 6.921 -19.776 -2.996 1.00 0.00 H new ATOM 333 N TYR A 23 4.954 -14.847 -4.823 1.00 0.00 N ATOM 334 CA TYR A 23 4.188 -13.952 -5.659 1.00 0.00 C ATOM 335 C TYR A 23 2.677 -14.048 -5.473 1.00 0.00 C ATOM 336 O TYR A 23 1.900 -13.464 -6.228 1.00 0.00 O ATOM 337 CB TYR A 23 4.728 -14.040 -7.089 1.00 0.00 C ATOM 338 CG TYR A 23 6.248 -13.951 -7.151 1.00 0.00 C ATOM 339 CD1 TYR A 23 6.927 -13.093 -6.271 1.00 0.00 C ATOM 340 CD2 TYR A 23 6.999 -14.815 -7.969 1.00 0.00 C ATOM 341 CE1 TYR A 23 8.311 -13.038 -6.222 1.00 0.00 C ATOM 342 CE2 TYR A 23 8.407 -14.801 -7.907 1.00 0.00 C ATOM 343 CZ TYR A 23 9.074 -13.896 -7.043 1.00 0.00 C ATOM 344 OH TYR A 23 10.433 -13.874 -6.958 1.00 0.00 O ATOM 0 H TYR A 23 5.439 -14.341 -4.081 1.00 0.00 H new ATOM 0 HA TYR A 23 4.338 -12.922 -5.334 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.405 -14.979 -7.538 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.297 -13.236 -7.686 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.354 -12.457 -5.613 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.496 -15.490 -8.645 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.803 -12.342 -5.559 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.980 -15.482 -8.519 1.00 0.00 H new ATOM 0 HH TYR A 23 10.811 -14.524 -7.587 1.00 0.00 H new ATOM 354 N MET A 24 2.276 -14.710 -4.389 1.00 0.00 N ATOM 355 CA MET A 24 0.920 -14.770 -3.904 1.00 0.00 C ATOM 356 C MET A 24 0.515 -13.413 -3.333 1.00 0.00 C ATOM 357 O MET A 24 0.546 -13.192 -2.122 1.00 0.00 O ATOM 358 CB MET A 24 0.767 -15.913 -2.891 1.00 0.00 C ATOM 359 CG MET A 24 1.135 -17.261 -3.522 1.00 0.00 C ATOM 360 SD MET A 24 0.574 -18.709 -2.585 1.00 0.00 S ATOM 361 CE MET A 24 1.793 -18.711 -1.244 1.00 0.00 C ATOM 0 H MET A 24 2.925 -15.239 -3.807 1.00 0.00 H new ATOM 0 HA MET A 24 0.240 -14.989 -4.727 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.405 -15.726 -2.027 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.260 -15.946 -2.527 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.710 -17.306 -4.525 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.218 -17.313 -3.632 1.00 0.00 H new ATOM 0 HE1 MET A 24 1.511 -19.453 -0.497 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.776 -18.957 -1.646 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.827 -17.725 -0.782 1.00 0.00 H new ATOM 371 N GLU A 25 0.086 -12.499 -4.209 1.00 0.00 N ATOM 372 CA GLU A 25 -0.478 -11.211 -3.829 1.00 0.00 C ATOM 373 C GLU A 25 -1.654 -11.369 -2.852 1.00 0.00 C ATOM 374 O GLU A 25 -1.918 -10.456 -2.076 1.00 0.00 O ATOM 375 CB GLU A 25 -0.913 -10.450 -5.093 1.00 0.00 C ATOM 376 CG GLU A 25 -0.898 -8.936 -4.865 1.00 0.00 C ATOM 377 CD GLU A 25 -1.859 -8.199 -5.797 1.00 0.00 C ATOM 378 OE1 GLU A 25 -1.538 -8.112 -7.002 1.00 0.00 O ATOM 379 OE2 GLU A 25 -2.907 -7.748 -5.282 1.00 0.00 O ATOM 0 H GLU A 25 0.124 -12.641 -5.218 1.00 0.00 H new ATOM 0 HA GLU A 25 0.290 -10.638 -3.309 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.247 -10.702 -5.919 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.915 -10.766 -5.383 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.165 -8.724 -3.830 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.113 -8.558 -5.017 1.00 0.00 H new ATOM 386 N SER A 26 -2.323 -12.529 -2.836 1.00 0.00 N ATOM 387 CA SER A 26 -3.316 -12.934 -1.849 1.00 0.00 C ATOM 388 C SER A 26 -2.790 -12.789 -0.415 1.00 0.00 C ATOM 389 O SER A 26 -3.501 -12.287 0.454 1.00 0.00 O ATOM 390 CB SER A 26 -3.695 -14.395 -2.127 1.00 0.00 C ATOM 391 OG SER A 26 -3.889 -14.605 -3.513 1.00 0.00 O ATOM 0 H SER A 26 -2.174 -13.242 -3.550 1.00 0.00 H new ATOM 0 HA SER A 26 -4.187 -12.284 -1.935 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.910 -15.056 -1.760 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.605 -14.650 -1.584 1.00 0.00 H new ATOM 0 HG SER A 26 -4.128 -15.542 -3.672 1.00 0.00 H new ATOM 397 N LYS A 27 -1.538 -13.191 -0.168 1.00 0.00 N ATOM 398 CA LYS A 27 -0.855 -13.031 1.110 1.00 0.00 C ATOM 399 C LYS A 27 -0.568 -11.548 1.335 1.00 0.00 C ATOM 400 O LYS A 27 -0.853 -10.989 2.395 1.00 0.00 O ATOM 401 CB LYS A 27 0.461 -13.835 1.111 1.00 0.00 C ATOM 402 CG LYS A 27 0.300 -15.350 0.869 1.00 0.00 C ATOM 403 CD LYS A 27 0.156 -16.136 2.174 1.00 0.00 C ATOM 404 CE LYS A 27 -0.115 -17.609 1.865 1.00 0.00 C ATOM 405 NZ LYS A 27 -0.231 -18.408 3.098 1.00 0.00 N ATOM 0 H LYS A 27 -0.961 -13.648 -0.874 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.487 -13.406 1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.119 -13.428 0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.959 -13.686 2.069 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.576 -15.525 0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.164 -15.721 0.318 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.065 -16.041 2.768 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.659 -15.724 2.769 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.034 -17.697 1.286 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.690 -18.006 1.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.415 -19.402 2.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.655 -18.343 3.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.016 -18.044 3.675 1.00 0.00 H new ATOM 419 N CYS A 28 -0.016 -10.895 0.308 1.00 0.00 N ATOM 420 CA CYS A 28 0.453 -9.526 0.361 1.00 0.00 C ATOM 421 C CYS A 28 -0.682 -8.498 0.416 1.00 0.00 C ATOM 422 O CYS A 28 -0.404 -7.310 0.550 1.00 0.00 O ATOM 423 CB CYS A 28 1.465 -9.381 -0.771 1.00 0.00 C ATOM 424 SG CYS A 28 2.857 -10.514 -0.468 1.00 0.00 S ATOM 0 H CYS A 28 0.116 -11.326 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 28 0.960 -9.299 1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.995 -9.609 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.822 -8.353 -0.828 1.00 0.00 H new ATOM 426 N GLN A 29 -1.953 -8.920 0.437 1.00 0.00 N ATOM 427 CA GLN A 29 -3.064 -8.028 0.768 1.00 0.00 C ATOM 428 C GLN A 29 -2.855 -7.368 2.140 1.00 0.00 C ATOM 429 O GLN A 29 -3.327 -6.246 2.343 1.00 0.00 O ATOM 430 CB GLN A 29 -4.417 -8.759 0.740 1.00 0.00 C ATOM 431 CG GLN A 29 -4.798 -9.330 -0.631 1.00 0.00 C ATOM 432 CD GLN A 29 -4.679 -8.311 -1.762 1.00 0.00 C ATOM 433 OE1 GLN A 29 -5.365 -7.296 -1.785 1.00 0.00 O ATOM 434 NE2 GLN A 29 -3.807 -8.569 -2.724 1.00 0.00 N ATOM 0 H GLN A 29 -2.235 -9.878 0.227 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.083 -7.253 0.002 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.392 -9.572 1.465 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.196 -8.069 1.062 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.158 -10.184 -0.852 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.822 -9.701 -0.591 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.245 -9.419 -2.688 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.698 -7.918 -3.501 1.00 0.00 H new ATOM 443 N ALA A 30 -2.105 -8.024 3.046 1.00 0.00 N ATOM 444 CA ALA A 30 -1.650 -7.482 4.319 1.00 0.00 C ATOM 445 C ALA A 30 -0.814 -6.224 4.128 1.00 0.00 C ATOM 446 O ALA A 30 -1.102 -5.173 4.692 1.00 0.00 O ATOM 447 CB ALA A 30 -0.776 -8.523 5.036 1.00 0.00 C ATOM 0 H ALA A 30 -1.793 -8.983 2.895 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.536 -7.237 4.905 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.435 -8.118 5.989 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.359 -9.427 5.214 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.087 -8.764 4.415 1.00 0.00 H new ATOM 453 N VAL A 31 0.269 -6.354 3.367 1.00 0.00 N ATOM 454 CA VAL A 31 1.251 -5.311 3.187 1.00 0.00 C ATOM 455 C VAL A 31 0.703 -4.226 2.258 1.00 0.00 C ATOM 456 O VAL A 31 1.032 -3.058 2.445 1.00 0.00 O ATOM 457 CB VAL A 31 2.557 -5.966 2.730 1.00 0.00 C ATOM 458 CG1 VAL A 31 2.429 -6.623 1.366 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.738 -5.021 2.725 1.00 0.00 C ATOM 0 H VAL A 31 0.485 -7.207 2.852 1.00 0.00 H new ATOM 0 HA VAL A 31 1.471 -4.786 4.117 1.00 0.00 H new ATOM 0 HB VAL A 31 2.751 -6.735 3.477 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.382 -7.073 1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.661 -7.395 1.405 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.152 -5.873 0.625 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.628 -5.553 2.391 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.536 -4.190 2.049 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.901 -4.637 3.732 1.00 0.00 H new ATOM 469 N ILE A 32 -0.190 -4.580 1.318 1.00 0.00 N ATOM 470 CA ILE A 32 -0.963 -3.623 0.558 1.00 0.00 C ATOM 471 C ILE A 32 -1.746 -2.820 1.594 1.00 0.00 C ATOM 472 O ILE A 32 -1.592 -1.604 1.634 1.00 0.00 O ATOM 473 CB ILE A 32 -1.803 -4.333 -0.534 1.00 0.00 C ATOM 474 CG1 ILE A 32 -0.893 -5.008 -1.595 1.00 0.00 C ATOM 475 CG2 ILE A 32 -2.722 -3.346 -1.271 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.569 -6.104 -2.422 1.00 0.00 C ATOM 0 H ILE A 32 -0.386 -5.551 1.073 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.356 -2.930 -0.025 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.401 -5.083 -0.017 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.519 -4.240 -2.273 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.027 -5.436 -1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.295 -3.879 -2.029 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.405 -2.883 -0.558 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.118 -2.574 -1.749 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.854 -6.515 -3.135 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.918 -6.897 -1.760 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.417 -5.682 -2.961 1.00 0.00 H new ATOM 488 N GLN A 33 -2.457 -3.469 2.522 1.00 0.00 N ATOM 489 CA GLN A 33 -3.136 -2.768 3.595 1.00 0.00 C ATOM 490 C GLN A 33 -2.202 -1.901 4.416 1.00 0.00 C ATOM 491 O GLN A 33 -2.600 -0.819 4.836 1.00 0.00 O ATOM 492 CB GLN A 33 -3.858 -3.756 4.523 1.00 0.00 C ATOM 493 CG GLN A 33 -5.335 -3.412 4.553 1.00 0.00 C ATOM 494 CD GLN A 33 -6.022 -3.488 3.180 1.00 0.00 C ATOM 495 OE1 GLN A 33 -6.881 -2.669 2.869 1.00 0.00 O ATOM 496 NE2 GLN A 33 -5.648 -4.430 2.316 1.00 0.00 N ATOM 0 H GLN A 33 -2.572 -4.482 2.544 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.862 -2.112 3.115 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.716 -4.777 4.170 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.439 -3.705 5.528 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.842 -4.090 5.240 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.455 -2.405 4.953 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.933 -5.109 2.579 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.076 -4.473 1.391 1.00 0.00 H new ATOM 505 N GLU A 34 -0.960 -2.326 4.632 1.00 0.00 N ATOM 506 CA GLU A 34 -0.066 -1.504 5.402 1.00 0.00 C ATOM 507 C GLU A 34 0.281 -0.224 4.618 1.00 0.00 C ATOM 508 O GLU A 34 0.382 0.861 5.194 1.00 0.00 O ATOM 509 CB GLU A 34 1.165 -2.343 5.757 1.00 0.00 C ATOM 510 CG GLU A 34 2.110 -1.518 6.610 1.00 0.00 C ATOM 511 CD GLU A 34 3.330 -2.331 7.041 1.00 0.00 C ATOM 512 OE1 GLU A 34 4.217 -2.523 6.182 1.00 0.00 O ATOM 513 OE2 GLU A 34 3.346 -2.759 8.217 1.00 0.00 O ATOM 0 H GLU A 34 -0.570 -3.206 4.293 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.532 -1.174 6.331 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.863 -3.242 6.295 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.670 -2.670 4.848 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.435 -0.641 6.050 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.583 -1.156 7.492 1.00 0.00 H new ATOM 520 N LEU A 35 0.395 -0.330 3.291 1.00 0.00 N ATOM 521 CA LEU A 35 0.578 0.779 2.379 1.00 0.00 C ATOM 522 C LEU A 35 -0.666 1.668 2.385 1.00 0.00 C ATOM 523 O LEU A 35 -0.541 2.865 2.155 1.00 0.00 O ATOM 524 CB LEU A 35 0.908 0.210 0.986 1.00 0.00 C ATOM 525 CG LEU A 35 1.970 0.888 0.117 1.00 0.00 C ATOM 526 CD1 LEU A 35 1.746 0.659 -1.376 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.183 2.388 0.342 1.00 0.00 C ATOM 0 H LEU A 35 0.360 -1.231 2.814 1.00 0.00 H new ATOM 0 HA LEU A 35 1.409 1.413 2.688 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.214 -0.827 1.123 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.019 0.195 0.413 1.00 0.00 H new ATOM 0 HG LEU A 35 2.877 0.388 0.457 1.00 0.00 H new ATOM 0 HD11 LEU A 35 2.529 1.163 -1.943 1.00 0.00 H new ATOM 0 HD12 LEU A 35 1.775 -0.410 -1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.774 1.060 -1.664 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.959 2.750 -0.332 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.253 2.921 0.145 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.489 2.561 1.374 1.00 0.00 H new ATOM 539 N ARG A 36 -1.853 1.133 2.707 1.00 0.00 N ATOM 540 CA ARG A 36 -3.097 1.896 2.796 1.00 0.00 C ATOM 541 C ARG A 36 -3.030 2.778 4.028 1.00 0.00 C ATOM 542 O ARG A 36 -3.247 3.987 3.947 1.00 0.00 O ATOM 543 CB ARG A 36 -4.337 0.989 2.897 1.00 0.00 C ATOM 544 CG ARG A 36 -4.548 -0.068 1.820 1.00 0.00 C ATOM 545 CD ARG A 36 -5.296 0.478 0.646 1.00 0.00 C ATOM 546 NE ARG A 36 -5.266 -0.446 -0.499 1.00 0.00 N ATOM 547 CZ ARG A 36 -6.120 -1.451 -0.736 1.00 0.00 C ATOM 548 NH1 ARG A 36 -7.039 -1.826 0.153 1.00 0.00 N ATOM 549 NH2 ARG A 36 -6.056 -2.108 -1.891 1.00 0.00 N ATOM 0 H ARG A 36 -1.973 0.142 2.915 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.197 2.486 1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.299 0.480 3.860 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.218 1.631 2.910 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.581 -0.449 1.490 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.096 -0.911 2.240 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.330 0.670 0.931 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.864 1.435 0.353 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.520 -0.307 -1.181 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.109 -1.343 1.049 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.673 -2.596 -0.062 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.360 -1.846 -2.589 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.703 -2.874 -2.078 1.00 0.00 H new ATOM 563 N LYS A 37 -2.695 2.161 5.167 1.00 0.00 N ATOM 564 CA LYS A 37 -2.570 2.866 6.440 1.00 0.00 C ATOM 565 C LYS A 37 -1.410 3.856 6.412 1.00 0.00 C ATOM 566 O LYS A 37 -1.418 4.840 7.156 1.00 0.00 O ATOM 567 CB LYS A 37 -2.428 1.905 7.636 1.00 0.00 C ATOM 568 CG LYS A 37 -3.487 0.795 7.749 1.00 0.00 C ATOM 569 CD LYS A 37 -4.932 1.265 7.544 1.00 0.00 C ATOM 570 CE LYS A 37 -5.867 0.057 7.645 1.00 0.00 C ATOM 571 NZ LYS A 37 -7.266 0.433 7.384 1.00 0.00 N ATOM 0 H LYS A 37 -2.504 1.161 5.228 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.499 3.420 6.578 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.445 1.436 7.583 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.451 2.494 8.553 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.263 0.022 7.014 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.406 0.333 8.733 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.196 2.010 8.295 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.038 1.743 6.570 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.555 -0.706 6.932 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.787 -0.384 8.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.872 -0.409 7.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.570 1.143 8.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.346 0.831 6.426 1.00 0.00 H new ATOM 585 N CYS A 38 -0.419 3.603 5.554 1.00 0.00 N ATOM 586 CA CYS A 38 0.593 4.576 5.231 1.00 0.00 C ATOM 587 C CYS A 38 -0.033 5.689 4.398 1.00 0.00 C ATOM 588 O CYS A 38 0.077 6.848 4.751 1.00 0.00 O ATOM 589 CB CYS A 38 1.764 3.933 4.497 1.00 0.00 C ATOM 590 SG CYS A 38 3.094 5.136 4.238 1.00 0.00 S ATOM 0 H CYS A 38 -0.307 2.712 5.070 1.00 0.00 H new ATOM 0 HA CYS A 38 0.989 4.998 6.155 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.139 3.086 5.072 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.428 3.542 3.537 1.00 0.00 H new ATOM 592 N CYS A 39 -0.677 5.367 3.281 1.00 0.00 N ATOM 593 CA CYS A 39 -1.136 6.339 2.302 1.00 0.00 C ATOM 594 C CYS A 39 -2.124 7.333 2.884 1.00 0.00 C ATOM 595 O CYS A 39 -1.991 8.546 2.704 1.00 0.00 O ATOM 596 CB CYS A 39 -1.744 5.570 1.147 1.00 0.00 C ATOM 597 SG CYS A 39 -2.312 6.497 -0.293 1.00 0.00 S ATOM 0 H CYS A 39 -0.897 4.404 3.028 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.290 6.937 1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.006 4.844 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.592 5.004 1.534 1.00 0.00 H new ATOM 599 N ALA A 40 -3.103 6.812 3.616 1.00 0.00 N ATOM 600 CA ALA A 40 -4.191 7.601 4.164 1.00 0.00 C ATOM 601 C ALA A 40 -3.755 8.501 5.327 1.00 0.00 C ATOM 602 O ALA A 40 -4.583 9.188 5.919 1.00 0.00 O ATOM 603 CB ALA A 40 -5.338 6.666 4.566 1.00 0.00 C ATOM 0 H ALA A 40 -3.160 5.820 3.846 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.536 8.285 3.388 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.158 7.253 4.979 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.687 6.121 3.689 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.985 5.959 5.316 1.00 0.00 H new ATOM 609 N GLN A 41 -2.464 8.495 5.669 1.00 0.00 N ATOM 610 CA GLN A 41 -1.876 9.199 6.782 1.00 0.00 C ATOM 611 C GLN A 41 -1.414 10.603 6.370 1.00 0.00 C ATOM 612 O GLN A 41 -1.011 11.383 7.232 1.00 0.00 O ATOM 613 CB GLN A 41 -0.672 8.348 7.166 1.00 0.00 C ATOM 614 CG GLN A 41 -0.137 8.405 8.579 1.00 0.00 C ATOM 615 CD GLN A 41 1.024 7.413 8.716 1.00 0.00 C ATOM 616 OE1 GLN A 41 2.184 7.799 8.849 1.00 0.00 O ATOM 617 NE2 GLN A 41 0.753 6.115 8.621 1.00 0.00 N ATOM 0 H GLN A 41 -1.773 7.965 5.138 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.585 9.335 7.599 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -0.926 7.309 6.955 1.00 0.00 H new ATOM 0 HB3 GLN A 41 0.145 8.618 6.497 1.00 0.00 H new ATOM 0 HG2 GLN A 41 0.201 9.414 8.813 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.926 8.161 9.290 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.212 5.802 8.511 1.00 0.00 H new ATOM 0 HE22 GLN A 41 1.510 5.432 8.658 1.00 0.00 H new ATOM 626 N TYR A 42 -1.435 10.909 5.065 1.00 0.00 N ATOM 627 CA TYR A 42 -0.811 12.076 4.485 1.00 0.00 C ATOM 628 C TYR A 42 -1.684 12.714 3.404 1.00 0.00 C ATOM 629 O TYR A 42 -2.534 12.032 2.827 1.00 0.00 O ATOM 630 CB TYR A 42 0.514 11.668 3.822 1.00 0.00 C ATOM 631 CG TYR A 42 1.512 10.968 4.716 1.00 0.00 C ATOM 632 CD1 TYR A 42 2.451 11.693 5.473 1.00 0.00 C ATOM 633 CD2 TYR A 42 1.470 9.571 4.810 1.00 0.00 C ATOM 634 CE1 TYR A 42 3.339 11.016 6.328 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.371 8.886 5.640 1.00 0.00 C ATOM 636 CZ TYR A 42 3.278 9.609 6.443 1.00 0.00 C ATOM 637 OH TYR A 42 3.995 8.963 7.401 1.00 0.00 O ATOM 0 H TYR A 42 -1.905 10.324 4.374 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.657 12.793 5.291 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.290 11.014 2.979 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.985 12.563 3.415 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.490 12.770 5.397 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.739 9.017 4.240 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.069 11.572 6.898 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.370 7.806 5.664 1.00 0.00 H new ATOM 0 HH TYR A 42 3.404 8.364 7.904 1.00 0.00 H new ATOM 647 N PRO A 43 -1.440 13.993 3.061 1.00 0.00 N ATOM 648 CA PRO A 43 -1.990 14.574 1.845 1.00 0.00 C ATOM 649 C PRO A 43 -1.314 13.825 0.688 1.00 0.00 C ATOM 650 O PRO A 43 -0.090 13.727 0.658 1.00 0.00 O ATOM 651 CB PRO A 43 -1.630 16.062 1.903 1.00 0.00 C ATOM 652 CG PRO A 43 -0.378 16.108 2.783 1.00 0.00 C ATOM 653 CD PRO A 43 -0.574 14.942 3.753 1.00 0.00 C ATOM 0 HA PRO A 43 -3.070 14.488 1.722 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.434 16.464 0.909 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.440 16.652 2.331 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.531 15.990 2.193 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.294 17.058 3.311 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.380 14.484 4.012 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -1.029 15.280 4.684 1.00 0.00 H new ATOM 661 N LYS A 44 -2.078 13.282 -0.262 1.00 0.00 N ATOM 662 CA LYS A 44 -1.580 12.314 -1.253 1.00 0.00 C ATOM 663 C LYS A 44 -0.342 12.785 -2.028 1.00 0.00 C ATOM 664 O LYS A 44 0.540 11.978 -2.318 1.00 0.00 O ATOM 665 CB LYS A 44 -2.724 11.901 -2.196 1.00 0.00 C ATOM 666 CG LYS A 44 -3.647 10.822 -1.600 1.00 0.00 C ATOM 667 CD LYS A 44 -4.401 11.227 -0.318 1.00 0.00 C ATOM 668 CE LYS A 44 -5.260 10.091 0.235 1.00 0.00 C ATOM 669 NZ LYS A 44 -4.431 8.994 0.766 1.00 0.00 N ATOM 0 H LYS A 44 -3.068 13.501 -0.370 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.236 11.442 -0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.318 12.781 -2.442 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.300 11.531 -3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.379 10.537 -2.356 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.049 9.936 -1.385 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.682 11.538 0.440 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.035 12.089 -0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.907 10.474 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.910 9.709 -0.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.042 8.288 1.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.907 8.546 -0.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.758 9.373 1.462 1.00 0.00 H new ATOM 683 N GLY A 45 -0.220 14.094 -2.271 1.00 0.00 N ATOM 684 CA GLY A 45 0.937 14.714 -2.917 1.00 0.00 C ATOM 685 C GLY A 45 2.255 14.543 -2.148 1.00 0.00 C ATOM 686 O GLY A 45 3.310 14.861 -2.688 1.00 0.00 O ATOM 0 H GLY A 45 -0.943 14.767 -2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.053 14.289 -3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.740 15.778 -3.046 1.00 0.00 H new ATOM 690 N ARG A 46 2.223 14.034 -0.912 1.00 0.00 N ATOM 691 CA ARG A 46 3.369 13.613 -0.130 1.00 0.00 C ATOM 692 C ARG A 46 4.046 12.361 -0.710 1.00 0.00 C ATOM 693 O ARG A 46 5.179 12.058 -0.334 1.00 0.00 O ATOM 694 CB ARG A 46 2.809 13.347 1.279 1.00 0.00 C ATOM 695 CG ARG A 46 3.811 13.094 2.398 1.00 0.00 C ATOM 696 CD ARG A 46 4.324 14.372 3.083 1.00 0.00 C ATOM 697 NE ARG A 46 5.138 15.206 2.181 1.00 0.00 N ATOM 698 CZ ARG A 46 6.321 14.850 1.665 1.00 0.00 C ATOM 699 NH1 ARG A 46 6.932 13.757 2.119 1.00 0.00 N ATOM 700 NH2 ARG A 46 6.878 15.570 0.690 1.00 0.00 N ATOM 0 H ARG A 46 1.344 13.901 -0.411 1.00 0.00 H new ATOM 0 HA ARG A 46 4.149 14.375 -0.128 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.195 14.202 1.564 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.146 12.484 1.220 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.347 12.454 3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.661 12.546 1.993 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.475 14.953 3.443 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.918 14.100 3.956 1.00 0.00 H new ATOM 0 HE ARG A 46 4.772 16.125 1.931 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.498 13.198 2.854 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.833 13.478 1.731 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.402 16.398 0.332 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.780 15.292 0.302 1.00 0.00 H new ATOM 714 N SER A 47 3.382 11.594 -1.589 1.00 0.00 N ATOM 715 CA SER A 47 3.892 10.307 -2.016 1.00 0.00 C ATOM 716 C SER A 47 3.476 9.934 -3.432 1.00 0.00 C ATOM 717 O SER A 47 2.324 10.075 -3.845 1.00 0.00 O ATOM 718 CB SER A 47 3.479 9.264 -0.978 1.00 0.00 C ATOM 719 OG SER A 47 3.567 7.930 -1.433 1.00 0.00 O ATOM 0 H SER A 47 2.491 11.854 -2.011 1.00 0.00 H new ATOM 0 HA SER A 47 4.980 10.354 -2.069 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.108 9.377 -0.095 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.454 9.463 -0.667 1.00 0.00 H new ATOM 0 HG SER A 47 4.343 7.495 -1.023 1.00 0.00 H new ATOM 725 N VAL A 48 4.456 9.386 -4.147 1.00 0.00 N ATOM 726 CA VAL A 48 4.309 8.802 -5.462 1.00 0.00 C ATOM 727 C VAL A 48 3.518 7.506 -5.336 1.00 0.00 C ATOM 728 O VAL A 48 2.484 7.354 -5.982 1.00 0.00 O ATOM 729 CB VAL A 48 5.677 8.559 -6.138 1.00 0.00 C ATOM 730 CG1 VAL A 48 5.454 8.095 -7.584 1.00 0.00 C ATOM 731 CG2 VAL A 48 6.558 9.817 -6.152 1.00 0.00 C ATOM 0 H VAL A 48 5.415 9.339 -3.802 1.00 0.00 H new ATOM 0 HA VAL A 48 3.769 9.500 -6.102 1.00 0.00 H new ATOM 0 HB VAL A 48 6.194 7.796 -5.556 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.418 7.923 -8.064 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.878 7.170 -7.584 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.908 8.863 -8.132 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.507 9.591 -6.638 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.050 10.611 -6.699 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.743 10.143 -5.128 1.00 0.00 H new ATOM 741 N VAL A 49 3.989 6.568 -4.509 1.00 0.00 N ATOM 742 CA VAL A 49 3.389 5.246 -4.441 1.00 0.00 C ATOM 743 C VAL A 49 1.942 5.342 -3.959 1.00 0.00 C ATOM 744 O VAL A 49 1.080 4.716 -4.562 1.00 0.00 O ATOM 745 CB VAL A 49 4.248 4.285 -3.602 1.00 0.00 C ATOM 746 CG1 VAL A 49 5.703 4.251 -4.085 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.273 4.657 -2.122 1.00 0.00 C ATOM 0 H VAL A 49 4.782 6.705 -3.882 1.00 0.00 H new ATOM 0 HA VAL A 49 3.359 4.818 -5.443 1.00 0.00 H new ATOM 0 HB VAL A 49 3.779 3.309 -3.728 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.276 3.560 -3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 49 5.734 3.919 -5.123 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.135 5.249 -4.010 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.894 3.945 -1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.684 5.660 -2.006 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.259 4.632 -1.723 1.00 0.00 H new ATOM 757 N CYS A 50 1.653 6.186 -2.953 1.00 0.00 N ATOM 758 CA CYS A 50 0.316 6.442 -2.426 1.00 0.00 C ATOM 759 C CYS A 50 -0.569 7.070 -3.513 1.00 0.00 C ATOM 760 O CYS A 50 -1.763 6.771 -3.588 1.00 0.00 O ATOM 761 CB CYS A 50 0.458 7.403 -1.242 1.00 0.00 C ATOM 762 SG CYS A 50 -1.049 8.075 -0.504 1.00 0.00 S ATOM 0 H CYS A 50 2.375 6.724 -2.473 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.152 5.511 -2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.011 6.886 -0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.073 8.242 -1.566 1.00 0.00 H new ATOM 764 N SER A 51 0.021 7.891 -4.396 1.00 0.00 N ATOM 765 CA SER A 51 -0.664 8.422 -5.564 1.00 0.00 C ATOM 766 C SER A 51 -0.977 7.314 -6.581 1.00 0.00 C ATOM 767 O SER A 51 -1.901 7.487 -7.372 1.00 0.00 O ATOM 768 CB SER A 51 0.130 9.574 -6.190 1.00 0.00 C ATOM 769 OG SER A 51 0.288 10.635 -5.267 1.00 0.00 O ATOM 0 H SER A 51 0.989 8.200 -4.311 1.00 0.00 H new ATOM 0 HA SER A 51 -1.621 8.830 -5.238 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.108 9.216 -6.510 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.384 9.934 -7.081 1.00 0.00 H new ATOM 0 HG SER A 51 1.196 10.616 -4.899 1.00 0.00 H new ATOM 775 N GLY A 52 -0.274 6.169 -6.545 1.00 0.00 N ATOM 776 CA GLY A 52 -0.680 4.955 -7.267 1.00 0.00 C ATOM 777 C GLY A 52 -1.831 4.277 -6.569 1.00 0.00 C ATOM 778 O GLY A 52 -2.760 3.720 -7.150 1.00 0.00 O ATOM 0 H GLY A 52 0.591 6.061 -6.015 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.967 5.212 -8.287 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.164 4.269 -7.337 1.00 0.00 H new ATOM 782 N PHE A 53 -1.697 4.300 -5.262 1.00 0.00 N ATOM 783 CA PHE A 53 -2.416 3.488 -4.350 1.00 0.00 C ATOM 784 C PHE A 53 -3.854 3.846 -4.124 1.00 0.00 C ATOM 785 O PHE A 53 -4.700 2.965 -4.062 1.00 0.00 O ATOM 786 CB PHE A 53 -1.633 3.576 -3.066 1.00 0.00 C ATOM 787 CG PHE A 53 -1.668 2.269 -2.424 1.00 0.00 C ATOM 788 CD1 PHE A 53 -1.173 1.150 -3.120 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.197 2.193 -1.147 1.00 0.00 C ATOM 790 CE1 PHE A 53 -1.242 -0.104 -2.511 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.213 0.958 -0.551 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.772 -0.178 -1.217 1.00 0.00 C ATOM 0 H PHE A 53 -1.041 4.928 -4.796 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.494 2.483 -4.765 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.604 3.874 -3.267 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.061 4.334 -2.410 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.748 1.260 -4.107 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.580 3.068 -0.642 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.897 -0.991 -3.022 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.578 0.867 0.461 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.839 -1.138 -0.727 1.00 0.00 H new ATOM 802 N GLU A 54 -4.144 5.132 -4.036 1.00 0.00 N ATOM 803 CA GLU A 54 -5.528 5.560 -4.022 1.00 0.00 C ATOM 804 C GLU A 54 -6.224 5.214 -5.350 1.00 0.00 C ATOM 805 O GLU A 54 -7.423 4.937 -5.340 1.00 0.00 O ATOM 806 CB GLU A 54 -5.625 7.023 -3.577 1.00 0.00 C ATOM 807 CG GLU A 54 -5.410 7.098 -2.049 1.00 0.00 C ATOM 808 CD GLU A 54 -6.652 6.768 -1.208 1.00 0.00 C ATOM 809 OE1 GLU A 54 -7.616 6.193 -1.759 1.00 0.00 O ATOM 810 OE2 GLU A 54 -6.612 7.098 0.000 1.00 0.00 O ATOM 0 H GLU A 54 -3.456 5.882 -3.974 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.092 5.002 -3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.876 7.624 -4.093 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.600 7.433 -3.841 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.609 6.411 -1.775 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.071 8.102 -1.793 1.00 0.00 H new