USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 300 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 22 CYS SG : rot -145:sc= -0.489 USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= 0.208 USER MOD Set 1.3: A 39 HIS : no HD1:sc= -5.3! K(o=-5!,f=-2.3) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.62 K(o=-5,f=-9.3!) USER MOD Set 2.1: A 11 CYS SG : rot -10:sc= -0.0499 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.894 USER MOD Set 2.3: A 31 CYS SG : rot -75:sc= 0.88 USER MOD Set 2.4: A 34 CYS SG : rot 88:sc= -2.76! USER MOD Single : A 12 CYS SG : rot -35:sc= 0.179 USER MOD Single : A 15 ASN : amide:sc= -1.27 K(o=-1.3,f=-0.65) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.134 USER MOD Single : A 30 TYR OH : rot 125:sc= 0.612 USER MOD Single : A 41 ASN : amide:sc= -5.08! K(o=-5.1!,f=-1.7) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -2.24 X(o=-2.2,f=-2.4) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.214 -8.904 7.841 1.00 0.00 N ATOM 86 CA PRO A 9 -7.859 -8.181 6.741 1.00 0.00 C ATOM 87 C PRO A 9 -8.270 -6.768 7.139 1.00 0.00 C ATOM 88 O PRO A 9 -8.484 -5.909 6.283 1.00 0.00 O ATOM 89 CB PRO A 9 -9.094 -9.031 6.433 1.00 0.00 C ATOM 90 CG PRO A 9 -9.389 -9.746 7.707 1.00 0.00 C ATOM 91 CD PRO A 9 -8.057 -9.994 8.360 1.00 0.00 C ATOM 0 HA PRO A 9 -7.190 -8.053 5.890 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.935 -8.410 6.124 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.900 -9.732 5.621 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.034 -9.147 8.350 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.911 -10.684 7.517 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.130 -9.962 9.447 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.656 -10.973 8.096 1.00 0.00 H new ATOM 99 N TRP A 10 -8.379 -6.533 8.441 1.00 0.00 N ATOM 100 CA TRP A 10 -8.765 -5.222 8.952 1.00 0.00 C ATOM 101 C TRP A 10 -7.597 -4.550 9.665 1.00 0.00 C ATOM 102 O TRP A 10 -6.522 -5.135 9.804 1.00 0.00 O ATOM 103 CB TRP A 10 -9.954 -5.353 9.905 1.00 0.00 C ATOM 104 CG TRP A 10 -10.005 -6.674 10.613 1.00 0.00 C ATOM 105 CD1 TRP A 10 -8.964 -7.323 11.213 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.156 -7.506 10.791 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.399 -8.509 11.754 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.740 -8.644 11.509 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.498 -7.400 10.416 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.618 -9.667 11.857 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.368 -8.416 10.762 1.00 0.00 C ATOM 112 CH2 TRP A 10 -12.926 -9.537 11.477 1.00 0.00 C ATOM 0 H TRP A 10 -8.206 -7.233 9.163 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.055 -4.600 8.105 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.907 -4.554 10.645 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.878 -5.214 9.343 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.948 -6.958 11.256 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.818 -9.180 12.256 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.849 -6.539 9.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.279 -10.532 12.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.407 -8.345 10.476 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.631 -10.314 11.733 1.00 0.00 H new ATOM 123 N CYS A 11 -7.814 -3.320 10.117 1.00 0.00 N ATOM 124 CA CYS A 11 -6.779 -2.568 10.817 1.00 0.00 C ATOM 125 C CYS A 11 -6.142 -3.413 11.917 1.00 0.00 C ATOM 126 O CYS A 11 -6.839 -3.987 12.754 1.00 0.00 O ATOM 127 CB CYS A 11 -7.366 -1.288 11.416 1.00 0.00 C ATOM 128 SG CYS A 11 -6.121 -0.152 12.106 1.00 0.00 S ATOM 0 H CYS A 11 -8.698 -2.822 10.011 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.007 -2.302 10.095 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.932 -0.765 10.645 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.072 -1.558 12.202 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.966 -0.748 12.148 1.00 0.00 H new ATOM 133 N CYS A 12 -4.816 -3.483 11.908 1.00 0.00 N ATOM 134 CA CYS A 12 -4.085 -4.258 12.904 1.00 0.00 C ATOM 135 C CYS A 12 -4.219 -3.629 14.287 1.00 0.00 C ATOM 136 O CYS A 12 -3.700 -4.155 15.272 1.00 0.00 O ATOM 137 CB CYS A 12 -2.609 -4.360 12.518 1.00 0.00 C ATOM 138 SG CYS A 12 -1.634 -5.426 13.605 1.00 0.00 S ATOM 0 H CYS A 12 -4.225 -3.013 11.222 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.514 -5.259 12.937 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.537 -4.736 11.498 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.174 -3.361 12.521 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.069 -5.316 14.825 1.00 0.00 H new ATOM 144 N ILE A 13 -4.916 -2.500 14.353 1.00 0.00 N ATOM 145 CA ILE A 13 -5.117 -1.799 15.615 1.00 0.00 C ATOM 146 C ILE A 13 -6.514 -2.057 16.171 1.00 0.00 C ATOM 147 O ILE A 13 -6.671 -2.666 17.229 1.00 0.00 O ATOM 148 CB ILE A 13 -4.912 -0.281 15.455 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.493 0.016 14.968 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.186 0.432 16.771 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.468 0.058 16.080 1.00 0.00 C ATOM 0 H ILE A 13 -5.351 -2.051 13.547 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.374 -2.186 16.313 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.616 0.089 14.710 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.200 -0.744 14.243 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.490 0.973 14.446 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.037 1.504 16.642 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.214 0.243 17.080 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.503 0.060 17.535 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.485 0.273 15.661 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.737 0.837 16.793 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.443 -0.906 16.588 1.00 0.00 H new ATOM 163 N CYS A 14 -7.527 -1.590 15.448 1.00 0.00 N ATOM 164 CA CYS A 14 -8.912 -1.770 15.867 1.00 0.00 C ATOM 165 C CYS A 14 -9.511 -3.025 15.237 1.00 0.00 C ATOM 166 O CYS A 14 -10.383 -3.668 15.820 1.00 0.00 O ATOM 167 CB CYS A 14 -9.746 -0.546 15.484 1.00 0.00 C ATOM 168 SG CYS A 14 -9.452 0.054 13.789 1.00 0.00 S ATOM 0 H CYS A 14 -7.415 -1.084 14.569 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.926 -1.886 16.951 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.802 -0.791 15.593 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.532 0.260 16.186 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.204 1.089 13.559 1.00 0.00 H new ATOM 173 N ASN A 15 -9.037 -3.365 14.043 1.00 0.00 N ATOM 174 CA ASN A 15 -9.526 -4.542 13.334 1.00 0.00 C ATOM 175 C ASN A 15 -10.954 -4.327 12.842 1.00 0.00 C ATOM 176 O ASN A 15 -11.748 -5.264 12.783 1.00 0.00 O ATOM 177 CB ASN A 15 -9.467 -5.772 14.242 1.00 0.00 C ATOM 178 CG ASN A 15 -8.178 -5.843 15.037 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.179 -5.684 16.258 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.069 -6.081 14.346 1.00 0.00 N ATOM 0 H ASN A 15 -8.315 -2.843 13.546 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.884 -4.707 12.469 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.313 -5.754 14.929 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.567 -6.673 13.636 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.171 -6.138 14.827 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.115 -6.206 13.335 1.00 0.00 H new ATOM 187 N GLU A 16 -11.272 -3.085 12.490 1.00 0.00 N ATOM 188 CA GLU A 16 -12.604 -2.747 12.004 1.00 0.00 C ATOM 189 C GLU A 16 -12.640 -2.734 10.478 1.00 0.00 C ATOM 190 O GLU A 16 -13.341 -3.532 9.857 1.00 0.00 O ATOM 191 CB GLU A 16 -13.038 -1.383 12.546 1.00 0.00 C ATOM 192 CG GLU A 16 -13.226 -1.360 14.054 1.00 0.00 C ATOM 193 CD GLU A 16 -13.688 -0.008 14.563 1.00 0.00 C ATOM 194 OE1 GLU A 16 -13.249 1.018 14.003 1.00 0.00 O ATOM 195 OE2 GLU A 16 -14.488 0.023 15.521 1.00 0.00 O ATOM 0 H GLU A 16 -10.626 -2.297 12.532 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.297 -3.509 12.360 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.292 -0.637 12.270 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.973 -1.092 12.067 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.955 -2.119 14.337 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.286 -1.624 14.538 1.00 0.00 H new ATOM 202 N ASP A 17 -11.879 -1.823 9.882 1.00 0.00 N ATOM 203 CA ASP A 17 -11.822 -1.705 8.430 1.00 0.00 C ATOM 204 C ASP A 17 -10.513 -1.059 7.988 1.00 0.00 C ATOM 205 O ASP A 17 -10.327 0.149 8.129 1.00 0.00 O ATOM 206 CB ASP A 17 -13.008 -0.888 7.916 1.00 0.00 C ATOM 207 CG ASP A 17 -12.693 -0.160 6.624 1.00 0.00 C ATOM 208 OD1 ASP A 17 -11.940 -0.718 5.798 1.00 0.00 O ATOM 209 OD2 ASP A 17 -13.199 0.966 6.438 1.00 0.00 O ATOM 0 H ASP A 17 -11.293 -1.155 10.382 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.872 -2.708 8.007 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.860 -1.549 7.759 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.303 -0.164 8.675 1.00 0.00 H new ATOM 214 N ALA A 18 -9.608 -1.873 7.453 1.00 0.00 N ATOM 215 CA ALA A 18 -8.317 -1.380 6.990 1.00 0.00 C ATOM 216 C ALA A 18 -8.433 -0.752 5.605 1.00 0.00 C ATOM 217 O ALA A 18 -9.032 -1.330 4.698 1.00 0.00 O ATOM 218 CB ALA A 18 -7.296 -2.509 6.975 1.00 0.00 C ATOM 0 H ALA A 18 -9.746 -2.876 7.330 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.981 -0.609 7.683 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.336 -2.127 6.627 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.183 -2.911 7.982 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.636 -3.299 6.305 1.00 0.00 H new ATOM 224 N THR A 19 -7.858 0.436 5.449 1.00 0.00 N ATOM 225 CA THR A 19 -7.899 1.144 4.176 1.00 0.00 C ATOM 226 C THR A 19 -6.494 1.443 3.667 1.00 0.00 C ATOM 227 O THR A 19 -6.321 2.007 2.586 1.00 0.00 O ATOM 228 CB THR A 19 -8.683 2.465 4.292 1.00 0.00 C ATOM 229 OG1 THR A 19 -7.954 3.397 5.098 1.00 0.00 O ATOM 230 CG2 THR A 19 -10.057 2.227 4.900 1.00 0.00 C ATOM 0 H THR A 19 -7.358 0.928 6.189 1.00 0.00 H new ATOM 0 HA THR A 19 -8.407 0.490 3.468 1.00 0.00 H new ATOM 0 HB THR A 19 -8.813 2.875 3.290 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.458 4.235 5.166 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.592 3.174 4.972 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.620 1.539 4.269 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.945 1.797 5.895 1.00 0.00 H new ATOM 238 N LEU A 20 -5.492 1.062 4.452 1.00 0.00 N ATOM 239 CA LEU A 20 -4.100 1.289 4.080 1.00 0.00 C ATOM 240 C LEU A 20 -3.234 0.091 4.456 1.00 0.00 C ATOM 241 O LEU A 20 -3.564 -0.663 5.372 1.00 0.00 O ATOM 242 CB LEU A 20 -3.569 2.551 4.762 1.00 0.00 C ATOM 243 CG LEU A 20 -4.495 3.767 4.739 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.265 4.637 5.965 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.286 4.572 3.465 1.00 0.00 C ATOM 0 H LEU A 20 -5.618 0.595 5.350 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.055 1.421 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.344 2.311 5.801 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.628 2.827 4.287 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.526 3.415 4.758 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.933 5.498 5.931 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.466 4.057 6.866 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.231 4.981 5.978 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.953 5.434 3.466 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.252 4.914 3.416 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.503 3.946 2.599 1.00 0.00 H new ATOM 257 N ARG A 21 -2.124 -0.077 3.745 1.00 0.00 N ATOM 258 CA ARG A 21 -1.209 -1.182 4.005 1.00 0.00 C ATOM 259 C ARG A 21 0.229 -0.685 4.109 1.00 0.00 C ATOM 260 O ARG A 21 0.858 -0.355 3.102 1.00 0.00 O ATOM 261 CB ARG A 21 -1.319 -2.233 2.899 1.00 0.00 C ATOM 262 CG ARG A 21 -0.323 -3.373 3.041 1.00 0.00 C ATOM 263 CD ARG A 21 -0.424 -4.349 1.879 1.00 0.00 C ATOM 264 NE ARG A 21 0.060 -5.679 2.239 1.00 0.00 N ATOM 265 CZ ARG A 21 0.486 -6.571 1.350 1.00 0.00 C ATOM 266 NH1 ARG A 21 0.488 -6.275 0.058 1.00 0.00 N ATOM 267 NH2 ARG A 21 0.912 -7.761 1.755 1.00 0.00 N ATOM 0 H ARG A 21 -1.836 0.538 2.984 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.487 -1.635 4.957 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.329 -2.642 2.898 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.170 -1.749 1.934 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.688 -2.970 3.092 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.503 -3.901 3.978 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.461 -4.417 1.552 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.152 -3.969 1.035 1.00 0.00 H new ATOM 0 HE ARG A 21 0.072 -5.937 3.226 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.162 -5.361 -0.256 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.815 -6.961 -0.622 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.913 -7.991 2.749 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.239 -8.445 1.073 1.00 0.00 H new ATOM 281 N CYS A 22 0.745 -0.633 5.332 1.00 0.00 N ATOM 282 CA CYS A 22 2.109 -0.175 5.569 1.00 0.00 C ATOM 283 C CYS A 22 3.122 -1.202 5.070 1.00 0.00 C ATOM 284 O CYS A 22 3.087 -2.366 5.466 1.00 0.00 O ATOM 285 CB CYS A 22 2.329 0.091 7.059 1.00 0.00 C ATOM 286 SG CYS A 22 3.950 0.823 7.453 1.00 0.00 S ATOM 0 H CYS A 22 0.239 -0.903 6.175 1.00 0.00 H new ATOM 0 HA CYS A 22 2.255 0.753 5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.545 0.757 7.418 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.224 -0.847 7.604 1.00 0.00 H new ATOM 0 HG CYS A 22 4.364 0.370 8.599 1.00 0.00 H new ATOM 291 N ALA A 23 4.022 -0.761 4.197 1.00 0.00 N ATOM 292 CA ALA A 23 5.046 -1.640 3.646 1.00 0.00 C ATOM 293 C ALA A 23 6.189 -1.839 4.635 1.00 0.00 C ATOM 294 O ALA A 23 6.754 -2.928 4.734 1.00 0.00 O ATOM 295 CB ALA A 23 5.573 -1.079 2.333 1.00 0.00 C ATOM 0 H ALA A 23 4.063 0.200 3.856 1.00 0.00 H new ATOM 0 HA ALA A 23 4.591 -2.612 3.456 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.337 -1.746 1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.754 -0.995 1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.006 -0.094 2.506 1.00 0.00 H new ATOM 301 N GLY A 24 6.526 -0.780 5.365 1.00 0.00 N ATOM 302 CA GLY A 24 7.601 -0.860 6.336 1.00 0.00 C ATOM 303 C GLY A 24 7.239 -1.715 7.534 1.00 0.00 C ATOM 304 O GLY A 24 8.115 -2.168 8.271 1.00 0.00 O ATOM 0 H GLY A 24 6.073 0.132 5.301 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.490 -1.270 5.856 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.856 0.144 6.674 1.00 0.00 H new ATOM 308 N CYS A 25 5.943 -1.935 7.731 1.00 0.00 N ATOM 309 CA CYS A 25 5.465 -2.739 8.849 1.00 0.00 C ATOM 310 C CYS A 25 5.072 -4.139 8.384 1.00 0.00 C ATOM 311 O CYS A 25 4.226 -4.792 8.994 1.00 0.00 O ATOM 312 CB CYS A 25 4.270 -2.059 9.520 1.00 0.00 C ATOM 313 SG CYS A 25 4.727 -0.860 10.813 1.00 0.00 S ATOM 0 H CYS A 25 5.205 -1.567 7.130 1.00 0.00 H new ATOM 0 HA CYS A 25 6.276 -2.829 9.572 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.681 -1.549 8.758 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.629 -2.824 9.959 1.00 0.00 H new ATOM 0 HG CYS A 25 3.650 -0.336 11.319 1.00 0.00 H new ATOM 318 N ASP A 26 5.692 -4.592 7.300 1.00 0.00 N ATOM 319 CA ASP A 26 5.409 -5.913 6.753 1.00 0.00 C ATOM 320 C ASP A 26 4.010 -5.962 6.147 1.00 0.00 C ATOM 321 O ASP A 26 3.283 -6.940 6.316 1.00 0.00 O ATOM 322 CB ASP A 26 5.544 -6.979 7.842 1.00 0.00 C ATOM 323 CG ASP A 26 5.834 -8.354 7.274 1.00 0.00 C ATOM 324 OD1 ASP A 26 6.295 -8.432 6.116 1.00 0.00 O ATOM 325 OD2 ASP A 26 5.600 -9.353 7.987 1.00 0.00 O ATOM 0 H ASP A 26 6.394 -4.063 6.783 1.00 0.00 H new ATOM 0 HA ASP A 26 6.134 -6.116 5.965 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.344 -6.696 8.526 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.624 -7.017 8.425 1.00 0.00 H new ATOM 330 N GLY A 27 3.640 -4.899 5.439 1.00 0.00 N ATOM 331 CA GLY A 27 2.329 -4.841 4.820 1.00 0.00 C ATOM 332 C GLY A 27 1.207 -4.809 5.838 1.00 0.00 C ATOM 333 O GLY A 27 0.113 -5.312 5.582 1.00 0.00 O ATOM 0 H GLY A 27 4.224 -4.078 5.283 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.268 -3.954 4.189 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.200 -5.705 4.169 1.00 0.00 H new ATOM 337 N ASP A 28 1.478 -4.219 6.997 1.00 0.00 N ATOM 338 CA ASP A 28 0.483 -4.124 8.058 1.00 0.00 C ATOM 339 C ASP A 28 -0.701 -3.269 7.619 1.00 0.00 C ATOM 340 O ASP A 28 -0.540 -2.097 7.274 1.00 0.00 O ATOM 341 CB ASP A 28 1.110 -3.538 9.324 1.00 0.00 C ATOM 342 CG ASP A 28 0.291 -3.831 10.566 1.00 0.00 C ATOM 343 OD1 ASP A 28 -0.577 -4.726 10.505 1.00 0.00 O ATOM 344 OD2 ASP A 28 0.517 -3.164 11.597 1.00 0.00 O ATOM 0 H ASP A 28 2.379 -3.799 7.225 1.00 0.00 H new ATOM 0 HA ASP A 28 0.121 -5.129 8.273 1.00 0.00 H new ATOM 0 HB2 ASP A 28 2.114 -3.944 9.450 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.215 -2.459 9.208 1.00 0.00 H new ATOM 349 N LEU A 29 -1.890 -3.861 7.633 1.00 0.00 N ATOM 350 CA LEU A 29 -3.102 -3.153 7.235 1.00 0.00 C ATOM 351 C LEU A 29 -3.571 -2.213 8.341 1.00 0.00 C ATOM 352 O LEU A 29 -3.917 -2.652 9.438 1.00 0.00 O ATOM 353 CB LEU A 29 -4.210 -4.151 6.894 1.00 0.00 C ATOM 354 CG LEU A 29 -3.859 -5.213 5.852 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.019 -6.179 5.662 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.485 -4.560 4.529 1.00 0.00 C ATOM 0 H LEU A 29 -2.041 -4.829 7.916 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.873 -2.558 6.351 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.511 -4.657 7.812 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.076 -3.594 6.538 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.998 -5.777 6.212 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.751 -6.928 4.917 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.240 -6.672 6.608 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.898 -5.630 5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.238 -5.331 3.799 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.326 -3.971 4.164 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.623 -3.910 4.675 1.00 0.00 H new ATOM 368 N TYR A 30 -3.583 -0.918 8.043 1.00 0.00 N ATOM 369 CA TYR A 30 -4.010 0.085 9.012 1.00 0.00 C ATOM 370 C TYR A 30 -5.231 0.845 8.506 1.00 0.00 C ATOM 371 O TYR A 30 -5.653 0.676 7.361 1.00 0.00 O ATOM 372 CB TYR A 30 -2.870 1.062 9.302 1.00 0.00 C ATOM 373 CG TYR A 30 -1.872 0.547 10.314 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.126 0.639 11.677 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.676 -0.032 9.908 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.217 0.170 12.606 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.238 -0.505 10.830 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.037 -0.401 12.178 1.00 0.00 C ATOM 379 OH TYR A 30 0.871 -0.870 13.099 1.00 0.00 O ATOM 0 H TYR A 30 -3.302 -0.539 7.139 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.281 -0.429 9.934 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.348 1.285 8.371 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.290 2.000 9.664 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.050 1.085 12.016 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.457 -0.114 8.854 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.430 0.250 13.662 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.162 -0.954 10.497 1.00 0.00 H new ATOM 0 HH TYR A 30 1.068 -1.812 12.913 1.00 0.00 H new ATOM 389 N CYS A 31 -5.796 1.686 9.367 1.00 0.00 N ATOM 390 CA CYS A 31 -6.969 2.474 9.010 1.00 0.00 C ATOM 391 C CYS A 31 -6.590 3.932 8.766 1.00 0.00 C ATOM 392 O CYS A 31 -5.410 4.281 8.736 1.00 0.00 O ATOM 393 CB CYS A 31 -8.023 2.387 10.114 1.00 0.00 C ATOM 394 SG CYS A 31 -7.411 2.852 11.766 1.00 0.00 S ATOM 0 H CYS A 31 -5.459 1.839 10.318 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.384 2.066 8.089 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.861 3.034 9.853 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.408 1.368 10.155 1.00 0.00 H new ATOM 0 HG CYS A 31 -6.675 1.892 12.242 1.00 0.00 H new ATOM 399 N ALA A 32 -7.600 4.779 8.594 1.00 0.00 N ATOM 400 CA ALA A 32 -7.374 6.199 8.356 1.00 0.00 C ATOM 401 C ALA A 32 -7.212 6.957 9.669 1.00 0.00 C ATOM 402 O ALA A 32 -6.817 8.123 9.679 1.00 0.00 O ATOM 403 CB ALA A 32 -8.518 6.787 7.543 1.00 0.00 C ATOM 0 H ALA A 32 -8.583 4.506 8.615 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.449 6.304 7.790 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.336 7.848 7.373 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.585 6.272 6.585 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.454 6.662 8.088 1.00 0.00 H new ATOM 409 N ARG A 33 -7.519 6.287 10.775 1.00 0.00 N ATOM 410 CA ARG A 33 -7.409 6.899 12.094 1.00 0.00 C ATOM 411 C ARG A 33 -6.120 6.469 12.787 1.00 0.00 C ATOM 412 O ARG A 33 -5.147 7.222 12.835 1.00 0.00 O ATOM 413 CB ARG A 33 -8.615 6.522 12.957 1.00 0.00 C ATOM 414 CG ARG A 33 -8.623 7.194 14.320 1.00 0.00 C ATOM 415 CD ARG A 33 -7.952 6.326 15.373 1.00 0.00 C ATOM 416 NE ARG A 33 -8.113 6.873 16.717 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.277 6.930 17.353 1.00 0.00 C ATOM 418 NH1 ARG A 33 -10.378 6.475 16.770 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.343 7.443 18.575 1.00 0.00 N ATOM 0 H ARG A 33 -7.846 5.321 10.784 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.388 7.981 11.964 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.529 6.787 12.425 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.629 5.441 13.094 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.110 8.153 14.257 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.651 7.401 14.619 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.374 5.322 15.337 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.890 6.234 15.144 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.285 7.231 17.194 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.332 6.080 15.831 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.271 6.520 17.261 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.499 7.794 19.027 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.238 7.486 19.062 1.00 0.00 H new ATOM 433 N CYS A 34 -6.120 5.253 13.324 1.00 0.00 N ATOM 434 CA CYS A 34 -4.952 4.722 14.015 1.00 0.00 C ATOM 435 C CYS A 34 -3.668 5.089 13.276 1.00 0.00 C ATOM 436 O CYS A 34 -2.663 5.442 13.893 1.00 0.00 O ATOM 437 CB CYS A 34 -5.059 3.201 14.148 1.00 0.00 C ATOM 438 SG CYS A 34 -6.588 2.632 14.959 1.00 0.00 S ATOM 0 H CYS A 34 -6.917 4.617 13.293 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.918 5.166 15.010 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.999 2.755 13.155 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.202 2.835 14.714 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.524 2.487 14.068 1.00 0.00 H new ATOM 443 N PHE A 35 -3.710 5.005 11.951 1.00 0.00 N ATOM 444 CA PHE A 35 -2.551 5.328 11.127 1.00 0.00 C ATOM 445 C PHE A 35 -2.175 6.799 11.270 1.00 0.00 C ATOM 446 O PHE A 35 -1.048 7.130 11.637 1.00 0.00 O ATOM 447 CB PHE A 35 -2.836 5.003 9.659 1.00 0.00 C ATOM 448 CG PHE A 35 -1.651 5.206 8.759 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.528 4.403 8.879 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.659 6.199 7.794 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.565 4.588 8.053 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.570 6.389 6.964 1.00 0.00 C ATOM 453 CZ PHE A 35 0.543 5.582 7.093 1.00 0.00 C ATOM 0 H PHE A 35 -4.534 4.716 11.424 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.712 4.722 11.470 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.167 3.967 9.582 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.658 5.627 9.310 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.506 3.624 9.626 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.527 6.833 7.688 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.435 3.957 8.158 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.590 7.168 6.216 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.395 5.727 6.445 1.00 0.00 H new ATOM 463 N ARG A 36 -3.128 7.679 10.977 1.00 0.00 N ATOM 464 CA ARG A 36 -2.897 9.115 11.071 1.00 0.00 C ATOM 465 C ARG A 36 -2.667 9.535 12.520 1.00 0.00 C ATOM 466 O ARG A 36 -2.374 10.697 12.800 1.00 0.00 O ATOM 467 CB ARG A 36 -4.085 9.883 10.489 1.00 0.00 C ATOM 468 CG ARG A 36 -5.326 9.842 11.366 1.00 0.00 C ATOM 469 CD ARG A 36 -6.444 10.697 10.791 1.00 0.00 C ATOM 470 NE ARG A 36 -6.263 12.113 11.097 1.00 0.00 N ATOM 471 CZ ARG A 36 -6.796 13.095 10.379 1.00 0.00 C ATOM 472 NH1 ARG A 36 -7.540 12.815 9.318 1.00 0.00 N ATOM 473 NH2 ARG A 36 -6.586 14.359 10.722 1.00 0.00 N ATOM 0 H ARG A 36 -4.067 7.422 10.673 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.002 9.352 10.495 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.794 10.922 10.334 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.329 9.471 9.510 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.669 8.812 11.465 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.077 10.193 12.367 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.484 10.562 9.710 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.400 10.359 11.190 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.696 12.362 11.907 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.704 11.844 9.052 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.949 13.571 8.768 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.015 14.578 11.538 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.996 15.112 10.170 1.00 0.00 H new ATOM 487 N GLU A 37 -2.801 8.581 13.436 1.00 0.00 N ATOM 488 CA GLU A 37 -2.609 8.853 14.855 1.00 0.00 C ATOM 489 C GLU A 37 -1.191 8.495 15.291 1.00 0.00 C ATOM 490 O GLU A 37 -0.579 9.200 16.093 1.00 0.00 O ATOM 491 CB GLU A 37 -3.623 8.069 15.690 1.00 0.00 C ATOM 492 CG GLU A 37 -5.032 8.636 15.627 1.00 0.00 C ATOM 493 CD GLU A 37 -5.293 9.671 16.704 1.00 0.00 C ATOM 494 OE1 GLU A 37 -5.090 9.353 17.894 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.700 10.799 16.355 1.00 0.00 O ATOM 0 H GLU A 37 -3.042 7.614 13.221 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.763 9.920 15.017 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.641 7.035 15.347 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.292 8.055 16.729 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.195 9.087 14.648 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.751 7.823 15.727 1.00 0.00 H new ATOM 502 N GLY A 38 -0.674 7.393 14.756 1.00 0.00 N ATOM 503 CA GLY A 38 0.668 6.960 15.101 1.00 0.00 C ATOM 504 C GLY A 38 1.643 7.123 13.952 1.00 0.00 C ATOM 505 O GLY A 38 2.795 7.509 14.156 1.00 0.00 O ATOM 0 H GLY A 38 -1.160 6.793 14.090 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.022 7.533 15.958 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.642 5.914 15.406 1.00 0.00 H new ATOM 509 N HIS A 39 1.183 6.826 12.740 1.00 0.00 N ATOM 510 CA HIS A 39 2.024 6.941 11.554 1.00 0.00 C ATOM 511 C HIS A 39 1.991 8.363 11.000 1.00 0.00 C ATOM 512 O HIS A 39 1.857 8.566 9.793 1.00 0.00 O ATOM 513 CB HIS A 39 1.567 5.953 10.481 1.00 0.00 C ATOM 514 CG HIS A 39 1.961 4.536 10.765 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.220 3.695 11.568 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.026 3.812 10.346 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.813 2.516 11.633 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.910 2.561 10.899 1.00 0.00 N ATOM 0 H HIS A 39 0.233 6.504 12.554 1.00 0.00 H new ATOM 0 HA HIS A 39 3.049 6.705 11.841 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.483 6.008 10.386 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.986 6.253 9.521 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.819 4.155 9.698 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.461 1.661 12.191 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.565 1.791 10.765 1.00 0.00 H new ATOM 526 N ASP A 40 2.113 9.342 11.890 1.00 0.00 N ATOM 527 CA ASP A 40 2.097 10.744 11.490 1.00 0.00 C ATOM 528 C ASP A 40 3.208 11.521 12.189 1.00 0.00 C ATOM 529 O ASP A 40 3.347 12.729 12.003 1.00 0.00 O ATOM 530 CB ASP A 40 0.740 11.372 11.809 1.00 0.00 C ATOM 531 CG ASP A 40 0.473 12.621 10.992 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.150 13.643 11.231 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.412 12.576 10.112 1.00 0.00 O ATOM 0 H ASP A 40 2.224 9.190 12.893 1.00 0.00 H new ATOM 0 HA ASP A 40 2.266 10.791 10.414 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.048 10.643 11.620 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.698 11.619 12.870 1.00 0.00 H new ATOM 538 N ASN A 41 3.997 10.819 12.996 1.00 0.00 N ATOM 539 CA ASN A 41 5.096 11.443 13.725 1.00 0.00 C ATOM 540 C ASN A 41 6.367 10.608 13.612 1.00 0.00 C ATOM 541 O ASN A 41 7.477 11.140 13.649 1.00 0.00 O ATOM 542 CB ASN A 41 4.720 11.624 15.197 1.00 0.00 C ATOM 543 CG ASN A 41 3.452 10.879 15.566 1.00 0.00 C ATOM 544 OD1 ASN A 41 2.537 11.446 16.163 1.00 0.00 O ATOM 545 ND2 ASN A 41 3.393 9.601 15.212 1.00 0.00 N ATOM 0 H ASN A 41 3.896 9.818 13.162 1.00 0.00 H new ATOM 0 HA ASN A 41 5.285 12.421 13.282 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.540 11.273 15.824 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.589 12.685 15.408 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.565 9.048 15.434 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.176 9.172 14.718 1.00 0.00 H new ATOM 552 N PHE A 42 6.198 9.297 13.474 1.00 0.00 N ATOM 553 CA PHE A 42 7.332 8.388 13.356 1.00 0.00 C ATOM 554 C PHE A 42 8.086 8.626 12.051 1.00 0.00 C ATOM 555 O PHE A 42 7.767 9.544 11.295 1.00 0.00 O ATOM 556 CB PHE A 42 6.857 6.935 13.426 1.00 0.00 C ATOM 557 CG PHE A 42 7.878 5.999 14.008 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.431 6.243 15.254 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.283 4.874 13.308 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.370 5.383 15.791 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.222 4.010 13.840 1.00 0.00 C ATOM 562 CZ PHE A 42 9.766 4.265 15.083 1.00 0.00 C ATOM 0 H PHE A 42 5.286 8.840 13.441 1.00 0.00 H new ATOM 0 HA PHE A 42 8.010 8.582 14.187 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.948 6.887 14.025 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.596 6.597 12.423 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.125 7.115 15.812 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.860 4.670 12.335 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.794 5.585 16.764 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.530 3.137 13.284 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.500 3.592 15.501 1.00 0.00 H new ATOM 572 N ASP A 43 9.088 7.793 11.794 1.00 0.00 N ATOM 573 CA ASP A 43 9.889 7.911 10.580 1.00 0.00 C ATOM 574 C ASP A 43 9.133 7.360 9.375 1.00 0.00 C ATOM 575 O ASP A 43 9.704 6.662 8.537 1.00 0.00 O ATOM 576 CB ASP A 43 11.217 7.171 10.746 1.00 0.00 C ATOM 577 CG ASP A 43 12.206 7.941 11.600 1.00 0.00 C ATOM 578 OD1 ASP A 43 11.761 8.763 12.428 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.425 7.721 11.439 1.00 0.00 O ATOM 0 H ASP A 43 9.365 7.029 12.410 1.00 0.00 H new ATOM 0 HA ASP A 43 10.090 8.968 10.408 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.033 6.196 11.198 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.654 6.989 9.764 1.00 0.00 H new ATOM 584 N LEU A 44 7.846 7.678 9.295 1.00 0.00 N ATOM 585 CA LEU A 44 7.010 7.215 8.193 1.00 0.00 C ATOM 586 C LEU A 44 7.643 7.559 6.848 1.00 0.00 C ATOM 587 O LEU A 44 7.266 7.009 5.813 1.00 0.00 O ATOM 588 CB LEU A 44 5.616 7.837 8.287 1.00 0.00 C ATOM 589 CG LEU A 44 4.837 7.546 9.571 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.113 6.131 10.054 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.191 8.559 10.650 1.00 0.00 C ATOM 0 H LEU A 44 7.358 8.255 9.980 1.00 0.00 H new ATOM 0 HA LEU A 44 6.923 6.131 8.267 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.714 8.917 8.182 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.026 7.487 7.440 1.00 0.00 H new ATOM 0 HG LEU A 44 3.772 7.632 9.355 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.550 5.942 10.968 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.809 5.419 9.287 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.178 6.016 10.253 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.628 8.337 11.556 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.258 8.505 10.864 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.941 9.562 10.304 1.00 0.00 H new ATOM 603 N LYS A 45 8.608 8.472 6.871 1.00 0.00 N ATOM 604 CA LYS A 45 9.297 8.888 5.655 1.00 0.00 C ATOM 605 C LYS A 45 9.651 7.682 4.790 1.00 0.00 C ATOM 606 O LYS A 45 9.852 7.811 3.583 1.00 0.00 O ATOM 607 CB LYS A 45 10.566 9.668 6.005 1.00 0.00 C ATOM 608 CG LYS A 45 11.496 8.926 6.949 1.00 0.00 C ATOM 609 CD LYS A 45 12.517 9.861 7.575 1.00 0.00 C ATOM 610 CE LYS A 45 13.015 9.329 8.910 1.00 0.00 C ATOM 611 NZ LYS A 45 13.913 10.300 9.594 1.00 0.00 N ATOM 0 H LYS A 45 8.931 8.938 7.719 1.00 0.00 H new ATOM 0 HA LYS A 45 8.625 9.534 5.089 1.00 0.00 H new ATOM 0 HB2 LYS A 45 11.104 9.900 5.086 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.285 10.618 6.458 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.912 8.446 7.734 1.00 0.00 H new ATOM 0 HG3 LYS A 45 12.012 8.134 6.406 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.360 9.988 6.896 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.071 10.845 7.718 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.163 9.107 9.553 1.00 0.00 H new ATOM 0 HE3 LYS A 45 13.548 8.391 8.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 14.231 9.900 10.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 14.739 10.493 8.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 13.397 11.186 9.769 1.00 0.00 H new ATOM 625 N GLU A 46 9.724 6.512 5.416 1.00 0.00 N ATOM 626 CA GLU A 46 10.054 5.284 4.703 1.00 0.00 C ATOM 627 C GLU A 46 8.840 4.363 4.616 1.00 0.00 C ATOM 628 O GLU A 46 8.685 3.611 3.653 1.00 0.00 O ATOM 629 CB GLU A 46 11.209 4.559 5.396 1.00 0.00 C ATOM 630 CG GLU A 46 12.546 5.266 5.251 1.00 0.00 C ATOM 631 CD GLU A 46 13.724 4.321 5.386 1.00 0.00 C ATOM 632 OE1 GLU A 46 13.701 3.470 6.299 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.669 4.433 4.577 1.00 0.00 O ATOM 0 H GLU A 46 9.559 6.389 6.415 1.00 0.00 H new ATOM 0 HA GLU A 46 10.359 5.553 3.692 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.977 4.453 6.456 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.293 3.553 4.986 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.589 5.758 4.279 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.623 6.047 6.007 1.00 0.00 H new ATOM 640 N HIS A 47 7.982 4.427 5.629 1.00 0.00 N ATOM 641 CA HIS A 47 6.782 3.599 5.668 1.00 0.00 C ATOM 642 C HIS A 47 5.818 3.986 4.551 1.00 0.00 C ATOM 643 O HIS A 47 4.949 4.837 4.736 1.00 0.00 O ATOM 644 CB HIS A 47 6.088 3.733 7.024 1.00 0.00 C ATOM 645 CG HIS A 47 6.881 3.165 8.161 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.407 2.164 8.983 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.123 3.461 8.610 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.322 1.871 9.889 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.374 2.644 9.684 1.00 0.00 N ATOM 0 H HIS A 47 8.095 5.044 6.434 1.00 0.00 H new ATOM 0 HA HIS A 47 7.082 2.561 5.522 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.891 4.787 7.220 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.121 3.231 6.979 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.492 1.719 8.904 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.792 4.202 8.199 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.227 1.126 10.665 1.00 0.00 H new ATOM 657 N GLN A 48 5.980 3.356 3.391 1.00 0.00 N ATOM 658 CA GLN A 48 5.125 3.637 2.244 1.00 0.00 C ATOM 659 C GLN A 48 3.881 2.754 2.264 1.00 0.00 C ATOM 660 O GLN A 48 3.970 1.534 2.125 1.00 0.00 O ATOM 661 CB GLN A 48 5.898 3.421 0.941 1.00 0.00 C ATOM 662 CG GLN A 48 6.711 4.630 0.509 1.00 0.00 C ATOM 663 CD GLN A 48 8.086 4.667 1.146 1.00 0.00 C ATOM 664 OE1 GLN A 48 8.827 3.685 1.108 1.00 0.00 O ATOM 665 NE2 GLN A 48 8.434 5.804 1.737 1.00 0.00 N ATOM 0 H GLN A 48 6.695 2.648 3.221 1.00 0.00 H new ATOM 0 HA GLN A 48 4.810 4.679 2.303 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.566 2.568 1.062 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.194 3.165 0.149 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.817 4.623 -0.576 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.169 5.539 0.770 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.788 6.593 1.745 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.347 5.888 2.183 1.00 0.00 H new ATOM 674 N THR A 49 2.721 3.380 2.437 1.00 0.00 N ATOM 675 CA THR A 49 1.459 2.652 2.476 1.00 0.00 C ATOM 676 C THR A 49 0.800 2.619 1.102 1.00 0.00 C ATOM 677 O THR A 49 1.253 3.283 0.170 1.00 0.00 O ATOM 678 CB THR A 49 0.480 3.279 3.487 1.00 0.00 C ATOM 679 OG1 THR A 49 0.401 4.693 3.280 1.00 0.00 O ATOM 680 CG2 THR A 49 0.921 2.994 4.915 1.00 0.00 C ATOM 0 H THR A 49 2.630 4.389 2.552 1.00 0.00 H new ATOM 0 HA THR A 49 1.691 1.634 2.789 1.00 0.00 H new ATOM 0 HB THR A 49 -0.503 2.834 3.331 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.225 5.084 3.925 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.215 3.446 5.611 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.952 1.917 5.078 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.913 3.414 5.080 1.00 0.00 H new ATOM 688 N SER A 50 -0.272 1.842 0.983 1.00 0.00 N ATOM 689 CA SER A 50 -0.992 1.720 -0.279 1.00 0.00 C ATOM 690 C SER A 50 -2.491 1.577 -0.038 1.00 0.00 C ATOM 691 O SER A 50 -2.936 1.147 1.026 1.00 0.00 O ATOM 692 CB SER A 50 -0.474 0.519 -1.072 1.00 0.00 C ATOM 693 OG SER A 50 -0.303 -0.611 -0.233 1.00 0.00 O ATOM 0 H SER A 50 -0.661 1.287 1.746 1.00 0.00 H new ATOM 0 HA SER A 50 -0.820 2.629 -0.856 1.00 0.00 H new ATOM 0 HB2 SER A 50 -1.174 0.279 -1.873 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.475 0.773 -1.544 1.00 0.00 H new ATOM 0 HG SER A 50 0.027 -1.366 -0.764 1.00 0.00 H new ATOM 699 N PRO A 51 -3.290 1.946 -1.050 1.00 0.00 N ATOM 700 CA PRO A 51 -4.752 1.868 -0.973 1.00 0.00 C ATOM 701 C PRO A 51 -5.256 0.429 -0.971 1.00 0.00 C ATOM 702 O PRO A 51 -5.696 -0.087 -1.998 1.00 0.00 O ATOM 703 CB PRO A 51 -5.213 2.594 -2.240 1.00 0.00 C ATOM 704 CG PRO A 51 -4.074 2.458 -3.190 1.00 0.00 C ATOM 705 CD PRO A 51 -2.828 2.468 -2.347 1.00 0.00 C ATOM 0 HA PRO A 51 -5.136 2.305 -0.051 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.121 2.147 -2.644 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.436 3.641 -2.037 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.151 1.533 -3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.065 3.277 -3.909 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.047 1.841 -2.777 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.415 3.472 -2.252 1.00 0.00 H new ATOM 713 N TYR A 52 -5.190 -0.214 0.190 1.00 0.00 N ATOM 714 CA TYR A 52 -5.638 -1.595 0.325 1.00 0.00 C ATOM 715 C TYR A 52 -7.151 -1.661 0.507 1.00 0.00 C ATOM 716 O TYR A 52 -7.790 -0.670 0.863 1.00 0.00 O ATOM 717 CB TYR A 52 -4.941 -2.265 1.510 1.00 0.00 C ATOM 718 CG TYR A 52 -5.294 -3.727 1.673 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.608 -4.710 0.970 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.312 -4.124 2.530 1.00 0.00 C ATOM 721 CE1 TYR A 52 -4.928 -6.046 1.114 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.638 -5.458 2.682 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.943 -6.415 1.972 1.00 0.00 C ATOM 724 OH TYR A 52 -6.264 -7.745 2.120 1.00 0.00 O ATOM 0 H TYR A 52 -4.831 0.199 1.051 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.377 -2.127 -0.590 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.862 -2.172 1.386 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.204 -1.732 2.424 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.811 -4.424 0.300 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.858 -3.377 3.087 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.387 -6.797 0.558 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.432 -5.750 3.353 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.000 -7.835 2.761 1.00 0.00 H new