USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 310 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 30 CYS SG : rot 165:sc= 0.603 USER MOD Set 1.2: A 33 CYS SG : rot -41:sc= -2 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -8.7! C(o=-12!,f=-9.7!) USER MOD Set 1.4: A 49 CYS SG : rot 140:sc= -1.44 USER MOD Set 2.1: A 15 CYS SG : rot 151:sc= -2.38 USER MOD Set 2.2: A 20 CYS SG : rot -114:sc= -2.32! USER MOD Set 2.3: A 22 GLN : amide:sc= -5.08! C(o=-14!,f=-12!) USER MOD Set 2.4: A 38 CYS SG : rot -133:sc= -0.996 USER MOD Set 2.5: A 41 HIS : no HD1:sc= -2.78! C(o=-14!,f=-12!) USER MOD Single : A 12 THR OG1 : rot -33:sc= 0.161 USER MOD Single : A 13 ASN : amide:sc= -7.38! C(o=-7.4!,f=-7.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -164:sc= -0.0191 (180deg=-0.293) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.515) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -3.02! K(o=-3!,f=-1.9) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -3.04! C(o=-3!,f=-4.6!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -9.244 -2.792 -7.030 1.00 0.00 N ATOM 152 CA THR A 12 -8.392 -2.019 -6.136 1.00 0.00 C ATOM 153 C THR A 12 -6.922 -2.368 -6.338 1.00 0.00 C ATOM 154 O THR A 12 -6.594 -3.393 -6.936 1.00 0.00 O ATOM 155 CB THR A 12 -8.765 -2.255 -4.660 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.805 -3.659 -4.384 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.114 -1.631 -4.337 1.00 0.00 C ATOM 0 HA THR A 12 -8.550 -0.968 -6.380 1.00 0.00 H new ATOM 0 HB THR A 12 -8.006 -1.784 -4.036 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.118 -4.140 -5.179 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.356 -1.810 -3.290 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.072 -0.557 -4.521 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.882 -2.077 -4.969 1.00 0.00 H new ATOM 165 N ASN A 13 -6.040 -1.510 -5.836 1.00 0.00 N ATOM 166 CA ASN A 13 -4.603 -1.729 -5.962 1.00 0.00 C ATOM 167 C ASN A 13 -3.934 -1.755 -4.591 1.00 0.00 C ATOM 168 O ASN A 13 -4.525 -1.345 -3.592 1.00 0.00 O ATOM 169 CB ASN A 13 -3.974 -0.636 -6.828 1.00 0.00 C ATOM 170 CG ASN A 13 -4.864 -0.232 -7.987 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.712 -0.728 -9.104 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.801 0.673 -7.726 1.00 0.00 N ATOM 0 H ASN A 13 -6.295 -0.657 -5.338 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.449 -2.696 -6.440 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.767 0.238 -6.211 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.017 -0.988 -7.214 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.430 0.983 -8.466 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.891 1.057 -6.785 1.00 0.00 H new ATOM 179 N LYS A 14 -2.698 -2.240 -4.551 1.00 0.00 N ATOM 180 CA LYS A 14 -1.946 -2.318 -3.304 1.00 0.00 C ATOM 181 C LYS A 14 -0.648 -1.524 -3.401 1.00 0.00 C ATOM 182 O LYS A 14 -0.093 -1.351 -4.487 1.00 0.00 O ATOM 183 CB LYS A 14 -1.640 -3.778 -2.961 1.00 0.00 C ATOM 184 CG LYS A 14 -0.564 -4.396 -3.837 1.00 0.00 C ATOM 185 CD LYS A 14 -0.325 -5.854 -3.482 1.00 0.00 C ATOM 186 CE LYS A 14 1.048 -6.321 -3.939 1.00 0.00 C ATOM 187 NZ LYS A 14 1.264 -7.767 -3.659 1.00 0.00 N ATOM 0 H LYS A 14 -2.195 -2.585 -5.368 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.557 -1.885 -2.512 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.328 -3.840 -1.918 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.554 -4.364 -3.055 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.857 -4.319 -4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.364 -3.836 -3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.415 -5.987 -2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.094 -6.473 -3.945 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.156 -6.138 -5.008 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.817 -5.735 -3.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.211 -8.046 -3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.186 -7.938 -2.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.546 -8.329 -4.160 1.00 0.00 H new ATOM 201 N CYS A 15 -0.166 -1.044 -2.259 1.00 0.00 N ATOM 202 CA CYS A 15 1.068 -0.269 -2.214 1.00 0.00 C ATOM 203 C CYS A 15 2.282 -1.186 -2.093 1.00 0.00 C ATOM 204 O CYS A 15 2.282 -2.130 -1.304 1.00 0.00 O ATOM 205 CB CYS A 15 1.036 0.711 -1.040 1.00 0.00 C ATOM 206 SG CYS A 15 2.526 1.750 -0.899 1.00 0.00 S ATOM 0 H CYS A 15 -0.612 -1.179 -1.352 1.00 0.00 H new ATOM 0 HA CYS A 15 1.150 0.292 -3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.164 1.357 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.909 0.149 -0.115 1.00 0.00 H new ATOM 0 HG CYS A 15 2.212 2.887 -0.352 1.00 0.00 H new ATOM 211 N GLU A 16 3.313 -0.900 -2.882 1.00 0.00 N ATOM 212 CA GLU A 16 4.532 -1.700 -2.864 1.00 0.00 C ATOM 213 C GLU A 16 5.536 -1.137 -1.862 1.00 0.00 C ATOM 214 O GLU A 16 6.748 -1.254 -2.048 1.00 0.00 O ATOM 215 CB GLU A 16 5.159 -1.747 -4.259 1.00 0.00 C ATOM 216 CG GLU A 16 4.272 -2.404 -5.303 1.00 0.00 C ATOM 217 CD GLU A 16 5.068 -3.099 -6.390 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.835 -4.028 -6.062 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.922 -2.715 -7.569 1.00 0.00 O ATOM 0 H GLU A 16 3.328 -0.121 -3.541 1.00 0.00 H new ATOM 0 HA GLU A 16 4.268 -2.712 -2.559 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.390 -0.731 -4.579 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.104 -2.287 -4.205 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.619 -3.129 -4.816 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.629 -1.649 -5.755 1.00 0.00 H new ATOM 226 N ARG A 17 5.024 -0.526 -0.799 1.00 0.00 N ATOM 227 CA ARG A 17 5.874 0.057 0.232 1.00 0.00 C ATOM 228 C ARG A 17 6.042 -0.904 1.405 1.00 0.00 C ATOM 229 O ARG A 17 5.188 -1.755 1.650 1.00 0.00 O ATOM 230 CB ARG A 17 5.284 1.380 0.722 1.00 0.00 C ATOM 231 CG ARG A 17 5.994 1.950 1.940 1.00 0.00 C ATOM 232 CD ARG A 17 7.367 2.496 1.580 1.00 0.00 C ATOM 233 NE ARG A 17 8.262 2.530 2.733 1.00 0.00 N ATOM 234 CZ ARG A 17 9.326 3.322 2.815 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.625 4.140 1.816 1.00 0.00 N ATOM 236 NH2 ARG A 17 10.092 3.296 3.898 1.00 0.00 N ATOM 0 H ARG A 17 4.024 -0.422 -0.629 1.00 0.00 H new ATOM 0 HA ARG A 17 6.855 0.245 -0.204 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.327 2.109 -0.087 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.231 1.232 0.962 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.389 2.744 2.377 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.097 1.174 2.699 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.808 1.880 0.797 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.262 3.502 1.173 1.00 0.00 H new ATOM 0 HE ARG A 17 8.060 1.912 3.519 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.038 4.163 0.982 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.442 4.747 1.881 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.864 2.668 4.669 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.908 3.904 3.960 1.00 0.00 H new ATOM 250 N ALA A 18 7.148 -0.760 2.128 1.00 0.00 N ATOM 251 CA ALA A 18 7.427 -1.613 3.276 1.00 0.00 C ATOM 252 C ALA A 18 6.483 -1.304 4.432 1.00 0.00 C ATOM 253 O ALA A 18 6.246 -0.142 4.760 1.00 0.00 O ATOM 254 CB ALA A 18 8.875 -1.449 3.716 1.00 0.00 C ATOM 0 H ALA A 18 7.865 -0.060 1.938 1.00 0.00 H new ATOM 0 HA ALA A 18 7.265 -2.648 2.976 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.069 -2.092 4.574 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.538 -1.727 2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.056 -0.410 3.992 1.00 0.00 H new ATOM 260 N GLY A 19 5.943 -2.352 5.047 1.00 0.00 N ATOM 261 CA GLY A 19 5.030 -2.171 6.160 1.00 0.00 C ATOM 262 C GLY A 19 3.892 -1.226 5.827 1.00 0.00 C ATOM 263 O GLY A 19 3.489 -0.411 6.658 1.00 0.00 O ATOM 0 H GLY A 19 6.122 -3.324 4.794 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.621 -3.138 6.452 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.580 -1.785 7.018 1.00 0.00 H new ATOM 267 N CYS A 20 3.373 -1.333 4.609 1.00 0.00 N ATOM 268 CA CYS A 20 2.276 -0.481 4.166 1.00 0.00 C ATOM 269 C CYS A 20 1.198 -1.302 3.464 1.00 0.00 C ATOM 270 O CYS A 20 1.419 -1.835 2.377 1.00 0.00 O ATOM 271 CB CYS A 20 2.796 0.608 3.226 1.00 0.00 C ATOM 272 SG CYS A 20 1.637 1.992 2.978 1.00 0.00 S ATOM 0 H CYS A 20 3.695 -2.002 3.910 1.00 0.00 H new ATOM 0 HA CYS A 20 1.835 -0.012 5.046 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.733 0.999 3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.023 0.160 2.258 1.00 0.00 H new ATOM 0 HG CYS A 20 1.236 2.006 1.742 1.00 0.00 H new ATOM 277 N ARG A 21 0.031 -1.398 4.094 1.00 0.00 N ATOM 278 CA ARG A 21 -1.081 -2.154 3.531 1.00 0.00 C ATOM 279 C ARG A 21 -2.189 -1.219 3.056 1.00 0.00 C ATOM 280 O ARG A 21 -3.372 -1.496 3.250 1.00 0.00 O ATOM 281 CB ARG A 21 -1.635 -3.135 4.566 1.00 0.00 C ATOM 282 CG ARG A 21 -2.231 -2.457 5.789 1.00 0.00 C ATOM 283 CD ARG A 21 -3.048 -3.431 6.623 1.00 0.00 C ATOM 284 NE ARG A 21 -2.202 -4.287 7.450 1.00 0.00 N ATOM 285 CZ ARG A 21 -2.644 -5.372 8.076 1.00 0.00 C ATOM 286 NH1 ARG A 21 -3.916 -5.731 7.970 1.00 0.00 N ATOM 287 NH2 ARG A 21 -1.813 -6.101 8.810 1.00 0.00 N ATOM 0 H ARG A 21 -0.168 -0.962 4.994 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.709 -2.714 2.673 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.399 -3.754 4.095 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.835 -3.804 4.885 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.432 -2.036 6.399 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.863 -1.627 5.474 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.734 -2.875 7.261 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.657 -4.051 5.964 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.218 -4.038 7.553 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.558 -5.174 7.407 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.252 -6.565 8.452 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.834 -5.828 8.894 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.154 -6.934 9.290 1.00 0.00 H new ATOM 301 N GLN A 22 -1.796 -0.112 2.435 1.00 0.00 N ATOM 302 CA GLN A 22 -2.757 0.864 1.934 1.00 0.00 C ATOM 303 C GLN A 22 -3.316 0.433 0.582 1.00 0.00 C ATOM 304 O GLN A 22 -2.565 0.085 -0.329 1.00 0.00 O ATOM 305 CB GLN A 22 -2.101 2.241 1.812 1.00 0.00 C ATOM 306 CG GLN A 22 -2.004 2.987 3.133 1.00 0.00 C ATOM 307 CD GLN A 22 -1.626 2.082 4.289 1.00 0.00 C ATOM 308 OE1 GLN A 22 -2.359 1.154 4.631 1.00 0.00 O ATOM 309 NE2 GLN A 22 -0.477 2.349 4.898 1.00 0.00 N ATOM 0 H GLN A 22 -0.820 0.132 2.267 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.581 0.923 2.645 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.100 2.122 1.397 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.670 2.844 1.104 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.264 3.783 3.043 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.960 3.464 3.348 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.099 3.129 4.581 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.170 1.775 5.683 1.00 0.00 H new ATOM 318 N ARG A 23 -4.639 0.459 0.459 1.00 0.00 N ATOM 319 CA ARG A 23 -5.299 0.069 -0.781 1.00 0.00 C ATOM 320 C ARG A 23 -5.992 1.265 -1.428 1.00 0.00 C ATOM 321 O ARG A 23 -6.981 1.777 -0.905 1.00 0.00 O ATOM 322 CB ARG A 23 -6.317 -1.041 -0.515 1.00 0.00 C ATOM 323 CG ARG A 23 -5.694 -2.422 -0.390 1.00 0.00 C ATOM 324 CD ARG A 23 -6.713 -3.519 -0.658 1.00 0.00 C ATOM 325 NE ARG A 23 -7.453 -3.884 0.547 1.00 0.00 N ATOM 326 CZ ARG A 23 -8.129 -5.020 0.678 1.00 0.00 C ATOM 327 NH1 ARG A 23 -8.157 -5.897 -0.315 1.00 0.00 N ATOM 328 NH2 ARG A 23 -8.779 -5.280 1.806 1.00 0.00 N ATOM 0 H ARG A 23 -5.275 0.746 1.203 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.538 -0.303 -1.467 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.860 -0.812 0.402 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.048 -1.053 -1.323 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.866 -2.514 -1.093 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.279 -2.546 0.610 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.412 -3.185 -1.425 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.204 -4.399 -1.051 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.451 -3.231 1.331 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.659 -5.701 -1.183 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.677 -6.768 -0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.759 -4.607 2.573 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.298 -6.152 1.906 1.00 0.00 H new ATOM 342 N GLU A 24 -5.464 1.704 -2.566 1.00 0.00 N ATOM 343 CA GLU A 24 -6.031 2.841 -3.282 1.00 0.00 C ATOM 344 C GLU A 24 -6.981 2.373 -4.380 1.00 0.00 C ATOM 345 O GLU A 24 -6.586 1.637 -5.285 1.00 0.00 O ATOM 346 CB GLU A 24 -4.918 3.699 -3.886 1.00 0.00 C ATOM 347 CG GLU A 24 -4.419 4.793 -2.957 1.00 0.00 C ATOM 348 CD GLU A 24 -5.417 5.924 -2.800 1.00 0.00 C ATOM 349 OE1 GLU A 24 -6.076 6.278 -3.800 1.00 0.00 O ATOM 350 OE2 GLU A 24 -5.538 6.456 -1.676 1.00 0.00 O ATOM 0 H GLU A 24 -4.645 1.290 -3.012 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.595 3.442 -2.569 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.081 3.055 -4.157 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.281 4.154 -4.807 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.205 4.364 -1.978 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.481 5.192 -3.342 1.00 0.00 H new ATOM 357 N MET A 25 -8.235 2.804 -4.294 1.00 0.00 N ATOM 358 CA MET A 25 -9.241 2.430 -5.281 1.00 0.00 C ATOM 359 C MET A 25 -8.665 2.485 -6.692 1.00 0.00 C ATOM 360 O MET A 25 -8.938 1.615 -7.518 1.00 0.00 O ATOM 361 CB MET A 25 -10.457 3.353 -5.177 1.00 0.00 C ATOM 362 CG MET A 25 -11.358 3.040 -3.993 1.00 0.00 C ATOM 363 SD MET A 25 -12.292 1.514 -4.216 1.00 0.00 S ATOM 364 CE MET A 25 -13.486 2.026 -5.450 1.00 0.00 C ATOM 0 H MET A 25 -8.579 3.412 -3.551 1.00 0.00 H new ATOM 0 HA MET A 25 -9.553 1.406 -5.075 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.114 4.385 -5.099 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.039 3.279 -6.096 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.752 2.962 -3.091 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.051 3.867 -3.840 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.301 1.304 -5.489 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.882 3.007 -5.188 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.002 2.079 -6.425 1.00 0.00 H new ATOM 374 N MET A 26 -7.868 3.514 -6.961 1.00 0.00 N ATOM 375 CA MET A 26 -7.254 3.682 -8.273 1.00 0.00 C ATOM 376 C MET A 26 -5.804 3.209 -8.259 1.00 0.00 C ATOM 377 O MET A 26 -5.170 3.150 -7.205 1.00 0.00 O ATOM 378 CB MET A 26 -7.321 5.147 -8.708 1.00 0.00 C ATOM 379 CG MET A 26 -6.524 6.083 -7.814 1.00 0.00 C ATOM 380 SD MET A 26 -7.479 6.676 -6.403 1.00 0.00 S ATOM 381 CE MET A 26 -7.177 8.438 -6.506 1.00 0.00 C ATOM 0 H MET A 26 -7.632 4.244 -6.288 1.00 0.00 H new ATOM 0 HA MET A 26 -7.809 3.073 -8.987 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.951 5.231 -9.730 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.363 5.467 -8.718 1.00 0.00 H new ATOM 0 HG2 MET A 26 -5.634 5.566 -7.454 1.00 0.00 H new ATOM 0 HG3 MET A 26 -6.182 6.936 -8.400 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.703 8.945 -5.697 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.107 8.629 -6.420 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.537 8.813 -7.464 1.00 0.00 H new ATOM 391 N LYS A 27 -5.284 2.872 -9.434 1.00 0.00 N ATOM 392 CA LYS A 27 -3.908 2.405 -9.558 1.00 0.00 C ATOM 393 C LYS A 27 -2.935 3.580 -9.580 1.00 0.00 C ATOM 394 O LYS A 27 -3.153 4.567 -10.285 1.00 0.00 O ATOM 395 CB LYS A 27 -3.744 1.569 -10.829 1.00 0.00 C ATOM 396 CG LYS A 27 -2.620 0.551 -10.746 1.00 0.00 C ATOM 397 CD LYS A 27 -2.703 -0.465 -11.872 1.00 0.00 C ATOM 398 CE LYS A 27 -2.049 0.056 -13.143 1.00 0.00 C ATOM 399 NZ LYS A 27 -3.015 0.801 -13.998 1.00 0.00 N ATOM 0 H LYS A 27 -5.795 2.914 -10.316 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.681 1.784 -8.691 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.680 1.049 -11.035 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.558 2.236 -11.671 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.659 1.064 -10.788 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.664 0.036 -9.786 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.217 -1.391 -11.565 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.748 -0.705 -12.071 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.216 0.709 -12.882 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.634 -0.779 -13.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.904 0.503 -14.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.985 0.600 -13.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.831 1.822 -13.921 1.00 0.00 H new ATOM 413 N LEU A 28 -1.861 3.467 -8.807 1.00 0.00 N ATOM 414 CA LEU A 28 -0.853 4.519 -8.739 1.00 0.00 C ATOM 415 C LEU A 28 0.550 3.940 -8.890 1.00 0.00 C ATOM 416 O LEU A 28 1.112 3.389 -7.942 1.00 0.00 O ATOM 417 CB LEU A 28 -0.965 5.276 -7.415 1.00 0.00 C ATOM 418 CG LEU A 28 -2.275 6.029 -7.181 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.577 6.126 -5.694 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.212 7.416 -7.806 1.00 0.00 C ATOM 0 H LEU A 28 -1.666 2.657 -8.218 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.031 5.211 -9.562 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.827 4.565 -6.600 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.143 5.990 -7.357 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.082 5.473 -7.659 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.513 6.665 -5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.666 5.124 -5.275 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.769 6.659 -5.193 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.153 7.938 -7.630 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.395 7.980 -7.357 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.044 7.324 -8.879 1.00 0.00 H new ATOM 432 N THR A 29 1.113 4.069 -10.087 1.00 0.00 N ATOM 433 CA THR A 29 2.451 3.560 -10.362 1.00 0.00 C ATOM 434 C THR A 29 3.453 4.698 -10.509 1.00 0.00 C ATOM 435 O THR A 29 3.193 5.683 -11.201 1.00 0.00 O ATOM 436 CB THR A 29 2.473 2.702 -11.642 1.00 0.00 C ATOM 437 OG1 THR A 29 1.440 1.712 -11.587 1.00 0.00 O ATOM 438 CG2 THR A 29 3.824 2.024 -11.815 1.00 0.00 C ATOM 0 H THR A 29 0.663 4.522 -10.882 1.00 0.00 H new ATOM 0 HA THR A 29 2.734 2.939 -9.512 1.00 0.00 H new ATOM 0 HB THR A 29 2.301 3.358 -12.495 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.460 1.172 -12.405 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.816 1.424 -12.725 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.605 2.781 -11.887 1.00 0.00 H new ATOM 0 HG23 THR A 29 4.021 1.380 -10.958 1.00 0.00 H new ATOM 446 N CYS A 30 4.601 4.558 -9.853 1.00 0.00 N ATOM 447 CA CYS A 30 5.644 5.575 -9.911 1.00 0.00 C ATOM 448 C CYS A 30 6.068 5.839 -11.353 1.00 0.00 C ATOM 449 O CYS A 30 5.722 5.082 -12.260 1.00 0.00 O ATOM 450 CB CYS A 30 6.855 5.140 -9.083 1.00 0.00 C ATOM 451 SG CYS A 30 8.008 6.493 -8.685 1.00 0.00 S ATOM 0 H CYS A 30 4.832 3.750 -9.275 1.00 0.00 H new ATOM 0 HA CYS A 30 5.240 6.498 -9.496 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.504 4.691 -8.154 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.395 4.365 -9.628 1.00 0.00 H new ATOM 0 HG CYS A 30 8.811 6.113 -7.736 1.00 0.00 H new ATOM 456 N GLU A 31 6.818 6.917 -11.555 1.00 0.00 N ATOM 457 CA GLU A 31 7.288 7.281 -12.887 1.00 0.00 C ATOM 458 C GLU A 31 8.759 6.915 -13.063 1.00 0.00 C ATOM 459 O GLU A 31 9.244 6.773 -14.186 1.00 0.00 O ATOM 460 CB GLU A 31 7.091 8.779 -13.130 1.00 0.00 C ATOM 461 CG GLU A 31 8.044 9.655 -12.335 1.00 0.00 C ATOM 462 CD GLU A 31 8.132 11.067 -12.881 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.140 11.537 -13.476 1.00 0.00 O ATOM 464 OE2 GLU A 31 9.195 11.702 -12.714 1.00 0.00 O ATOM 0 H GLU A 31 7.113 7.553 -10.815 1.00 0.00 H new ATOM 0 HA GLU A 31 6.702 6.722 -13.617 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.221 8.986 -14.192 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.066 9.048 -12.876 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.717 9.691 -11.296 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.037 9.205 -12.341 1.00 0.00 H new ATOM 471 N ARG A 32 9.463 6.765 -11.947 1.00 0.00 N ATOM 472 CA ARG A 32 10.879 6.417 -11.977 1.00 0.00 C ATOM 473 C ARG A 32 11.071 4.907 -11.870 1.00 0.00 C ATOM 474 O ARG A 32 11.674 4.284 -12.744 1.00 0.00 O ATOM 475 CB ARG A 32 11.622 7.118 -10.839 1.00 0.00 C ATOM 476 CG ARG A 32 11.643 8.633 -10.966 1.00 0.00 C ATOM 477 CD ARG A 32 12.631 9.260 -9.995 1.00 0.00 C ATOM 478 NE ARG A 32 13.980 9.321 -10.551 1.00 0.00 N ATOM 479 CZ ARG A 32 14.446 10.360 -11.236 1.00 0.00 C ATOM 480 NH1 ARG A 32 13.676 11.418 -11.448 1.00 0.00 N ATOM 481 NH2 ARG A 32 15.686 10.341 -11.709 1.00 0.00 N ATOM 0 H ARG A 32 9.077 6.879 -11.010 1.00 0.00 H new ATOM 0 HA ARG A 32 11.289 6.751 -12.930 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.156 6.848 -9.892 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.648 6.751 -10.806 1.00 0.00 H new ATOM 0 HG2 ARG A 32 11.908 8.910 -11.986 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.645 9.029 -10.778 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.299 10.266 -9.739 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.646 8.684 -9.070 1.00 0.00 H new ATOM 0 HE ARG A 32 14.598 8.523 -10.406 1.00 0.00 H new ATOM 0 HH11 ARG A 32 12.723 11.436 -11.085 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.037 12.214 -11.974 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.281 9.529 -11.547 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.044 11.139 -12.235 1.00 0.00 H new ATOM 495 N CYS A 33 10.553 4.325 -10.794 1.00 0.00 N ATOM 496 CA CYS A 33 10.667 2.889 -10.571 1.00 0.00 C ATOM 497 C CYS A 33 9.526 2.140 -11.253 1.00 0.00 C ATOM 498 O CYS A 33 9.632 0.946 -11.532 1.00 0.00 O ATOM 499 CB CYS A 33 10.669 2.582 -9.072 1.00 0.00 C ATOM 500 SG CYS A 33 9.279 3.325 -8.160 1.00 0.00 S ATOM 0 H CYS A 33 10.050 4.826 -10.062 1.00 0.00 H new ATOM 0 HA CYS A 33 11.609 2.554 -11.005 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.644 1.501 -8.933 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.605 2.938 -8.640 1.00 0.00 H new ATOM 0 HG CYS A 33 9.074 4.534 -8.591 1.00 0.00 H new ATOM 505 N SER A 34 8.435 2.851 -11.519 1.00 0.00 N ATOM 506 CA SER A 34 7.272 2.254 -12.165 1.00 0.00 C ATOM 507 C SER A 34 6.672 1.154 -11.295 1.00 0.00 C ATOM 508 O SER A 34 6.373 0.061 -11.775 1.00 0.00 O ATOM 509 CB SER A 34 7.657 1.685 -13.532 1.00 0.00 C ATOM 510 OG SER A 34 7.926 2.723 -14.459 1.00 0.00 O ATOM 0 H SER A 34 8.332 3.841 -11.297 1.00 0.00 H new ATOM 0 HA SER A 34 6.523 3.034 -12.302 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.535 1.048 -13.430 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.850 1.057 -13.909 1.00 0.00 H new ATOM 0 HG SER A 34 8.171 2.333 -15.324 1.00 0.00 H new ATOM 516 N ARG A 35 6.499 1.452 -10.011 1.00 0.00 N ATOM 517 CA ARG A 35 5.936 0.489 -9.072 1.00 0.00 C ATOM 518 C ARG A 35 4.658 1.030 -8.439 1.00 0.00 C ATOM 519 O ARG A 35 4.463 2.242 -8.349 1.00 0.00 O ATOM 520 CB ARG A 35 6.955 0.153 -7.982 1.00 0.00 C ATOM 521 CG ARG A 35 8.086 -0.743 -8.460 1.00 0.00 C ATOM 522 CD ARG A 35 8.685 -1.543 -7.314 1.00 0.00 C ATOM 523 NE ARG A 35 8.027 -2.836 -7.146 1.00 0.00 N ATOM 524 CZ ARG A 35 8.233 -3.876 -7.946 1.00 0.00 C ATOM 525 NH1 ARG A 35 9.076 -3.775 -8.965 1.00 0.00 N ATOM 526 NH2 ARG A 35 7.597 -5.019 -7.729 1.00 0.00 N ATOM 0 H ARG A 35 6.741 2.353 -9.597 1.00 0.00 H new ATOM 0 HA ARG A 35 5.691 -0.419 -9.624 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.377 1.080 -7.593 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.441 -0.336 -7.154 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.713 -1.424 -9.225 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.862 -0.135 -8.925 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.748 -1.699 -7.497 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.601 -0.971 -6.390 1.00 0.00 H new ATOM 0 HE ARG A 35 7.373 -2.946 -6.371 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.567 -2.898 -9.135 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.233 -4.575 -9.578 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.948 -5.101 -6.946 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.757 -5.816 -8.345 1.00 0.00 H new ATOM 540 N ASN A 36 3.790 0.123 -8.002 1.00 0.00 N ATOM 541 CA ASN A 36 2.530 0.510 -7.379 1.00 0.00 C ATOM 542 C ASN A 36 2.763 1.062 -5.976 1.00 0.00 C ATOM 543 O ASN A 36 3.616 0.569 -5.237 1.00 0.00 O ATOM 544 CB ASN A 36 1.580 -0.688 -7.316 1.00 0.00 C ATOM 545 CG ASN A 36 0.122 -0.271 -7.334 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.604 -0.552 -8.288 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.314 0.404 -6.276 1.00 0.00 N ATOM 0 H ASN A 36 3.936 -0.884 -8.068 1.00 0.00 H new ATOM 0 HA ASN A 36 2.078 1.293 -7.988 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.777 -1.349 -8.160 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.780 -1.260 -6.410 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.286 0.711 -6.232 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.323 0.615 -5.508 1.00 0.00 H new ATOM 554 N PHE A 37 2.000 2.088 -5.615 1.00 0.00 N ATOM 555 CA PHE A 37 2.124 2.708 -4.301 1.00 0.00 C ATOM 556 C PHE A 37 0.857 3.479 -3.942 1.00 0.00 C ATOM 557 O PHE A 37 -0.023 3.676 -4.781 1.00 0.00 O ATOM 558 CB PHE A 37 3.332 3.646 -4.268 1.00 0.00 C ATOM 559 CG PHE A 37 4.621 2.977 -4.651 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.191 2.019 -3.828 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.263 3.305 -5.834 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.377 1.402 -4.177 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.449 2.692 -6.189 1.00 0.00 C ATOM 564 CZ PHE A 37 7.006 1.738 -5.360 1.00 0.00 C ATOM 0 H PHE A 37 1.289 2.508 -6.214 1.00 0.00 H new ATOM 0 HA PHE A 37 2.267 1.917 -3.565 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.151 4.482 -4.943 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.432 4.062 -3.265 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.702 1.751 -2.903 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.831 4.049 -6.487 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.812 0.658 -3.526 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.940 2.958 -7.113 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.932 1.255 -5.636 1.00 0.00 H new ATOM 574 N CYS A 38 0.771 3.913 -2.689 1.00 0.00 N ATOM 575 CA CYS A 38 -0.388 4.662 -2.217 1.00 0.00 C ATOM 576 C CYS A 38 -0.141 6.165 -2.315 1.00 0.00 C ATOM 577 O CYS A 38 0.998 6.624 -2.228 1.00 0.00 O ATOM 578 CB CYS A 38 -0.712 4.281 -0.771 1.00 0.00 C ATOM 579 SG CYS A 38 0.507 4.875 0.446 1.00 0.00 S ATOM 0 H CYS A 38 1.490 3.759 -1.982 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.237 4.409 -2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.692 4.681 -0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.782 3.196 -0.699 1.00 0.00 H new ATOM 0 HG CYS A 38 0.820 3.906 1.255 1.00 0.00 H new ATOM 584 N ILE A 39 -1.216 6.924 -2.498 1.00 0.00 N ATOM 585 CA ILE A 39 -1.116 8.374 -2.607 1.00 0.00 C ATOM 586 C ILE A 39 -0.070 8.927 -1.646 1.00 0.00 C ATOM 587 O ILE A 39 0.671 9.852 -1.982 1.00 0.00 O ATOM 588 CB ILE A 39 -2.469 9.054 -2.322 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.463 8.751 -3.444 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.283 10.556 -2.163 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.865 9.241 -3.158 1.00 0.00 C ATOM 0 H ILE A 39 -2.166 6.559 -2.574 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.816 8.594 -3.632 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.870 8.656 -1.390 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.108 9.210 -4.367 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.490 7.675 -3.613 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.247 11.023 -1.962 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.605 10.753 -1.333 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.864 10.970 -3.080 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.516 8.992 -3.996 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.240 8.763 -2.253 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.851 10.322 -3.018 1.00 0.00 H new ATOM 603 N LYS A 40 -0.012 8.354 -0.448 1.00 0.00 N ATOM 604 CA LYS A 40 0.946 8.787 0.562 1.00 0.00 C ATOM 605 C LYS A 40 2.374 8.478 0.125 1.00 0.00 C ATOM 606 O LYS A 40 3.285 9.280 0.335 1.00 0.00 O ATOM 607 CB LYS A 40 0.651 8.103 1.899 1.00 0.00 C ATOM 608 CG LYS A 40 -0.311 8.879 2.781 1.00 0.00 C ATOM 609 CD LYS A 40 -1.758 8.539 2.461 1.00 0.00 C ATOM 610 CE LYS A 40 -2.128 7.152 2.963 1.00 0.00 C ATOM 611 NZ LYS A 40 -2.584 7.179 4.381 1.00 0.00 N ATOM 0 H LYS A 40 -0.618 7.588 -0.153 1.00 0.00 H new ATOM 0 HA LYS A 40 0.847 9.866 0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.237 7.113 1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.588 7.958 2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.107 8.656 3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.149 9.948 2.645 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.416 9.279 2.916 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.916 8.591 1.384 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.917 6.737 2.336 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.267 6.491 2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.827 6.215 4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.822 7.551 4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.421 7.790 4.465 1.00 0.00 H new ATOM 625 N HIS A 41 2.563 7.313 -0.486 1.00 0.00 N ATOM 626 CA HIS A 41 3.881 6.900 -0.955 1.00 0.00 C ATOM 627 C HIS A 41 3.942 6.910 -2.479 1.00 0.00 C ATOM 628 O HIS A 41 4.799 6.261 -3.080 1.00 0.00 O ATOM 629 CB HIS A 41 4.219 5.505 -0.428 1.00 0.00 C ATOM 630 CG HIS A 41 4.221 5.414 1.067 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.787 4.299 1.753 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.608 6.306 2.008 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.906 4.511 3.052 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.402 5.721 3.233 1.00 0.00 N ATOM 0 H HIS A 41 1.820 6.638 -0.668 1.00 0.00 H new ATOM 0 HA HIS A 41 4.615 7.611 -0.575 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.498 4.791 -0.826 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.199 5.212 -0.803 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.005 7.294 1.829 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.642 3.813 3.833 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.600 6.151 4.136 1.00 0.00 H new ATOM 642 N ARG A 42 3.028 7.648 -3.099 1.00 0.00 N ATOM 643 CA ARG A 42 2.977 7.740 -4.553 1.00 0.00 C ATOM 644 C ARG A 42 4.114 8.610 -5.083 1.00 0.00 C ATOM 645 O ARG A 42 4.668 8.343 -6.149 1.00 0.00 O ATOM 646 CB ARG A 42 1.631 8.311 -5.003 1.00 0.00 C ATOM 647 CG ARG A 42 1.687 9.014 -6.350 1.00 0.00 C ATOM 648 CD ARG A 42 1.848 8.021 -7.490 1.00 0.00 C ATOM 649 NE ARG A 42 2.475 8.629 -8.660 1.00 0.00 N ATOM 650 CZ ARG A 42 1.870 9.519 -9.440 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.629 9.902 -9.174 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.507 10.027 -10.487 1.00 0.00 N ATOM 0 H ARG A 42 2.312 8.191 -2.617 1.00 0.00 H new ATOM 0 HA ARG A 42 3.091 6.735 -4.960 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.902 7.502 -5.055 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.274 9.014 -4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.776 9.594 -6.497 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.519 9.719 -6.360 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.450 7.177 -7.153 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.871 7.625 -7.767 1.00 0.00 H new ATOM 0 HE ARG A 42 3.430 8.356 -8.892 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.137 9.514 -8.370 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.166 10.585 -9.774 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.462 9.735 -10.694 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.042 10.710 -11.085 1.00 0.00 H new ATOM 666 N HIS A 43 4.454 9.652 -4.331 1.00 0.00 N ATOM 667 CA HIS A 43 5.525 10.561 -4.724 1.00 0.00 C ATOM 668 C HIS A 43 6.892 9.948 -4.437 1.00 0.00 C ATOM 669 O HIS A 43 7.096 9.270 -3.429 1.00 0.00 O ATOM 670 CB HIS A 43 5.386 11.894 -3.989 1.00 0.00 C ATOM 671 CG HIS A 43 5.826 13.074 -4.800 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.095 13.609 -4.722 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.159 13.822 -5.710 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.188 14.636 -5.548 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.028 14.786 -6.160 1.00 0.00 N ATOM 0 H HIS A 43 4.004 9.888 -3.447 1.00 0.00 H new ATOM 0 HA HIS A 43 5.444 10.736 -5.797 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.345 12.032 -3.697 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.972 11.856 -3.071 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.135 13.686 -6.024 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.065 15.249 -5.697 1.00 0.00 H new ATOM 0 HE2 HIS A 43 5.812 15.501 -6.854 1.00 0.00 H new ATOM 683 N PRO A 44 7.852 10.190 -5.342 1.00 0.00 N ATOM 684 CA PRO A 44 9.216 9.670 -5.207 1.00 0.00 C ATOM 685 C PRO A 44 9.982 10.340 -4.071 1.00 0.00 C ATOM 686 O PRO A 44 11.184 10.127 -3.909 1.00 0.00 O ATOM 687 CB PRO A 44 9.858 10.005 -6.555 1.00 0.00 C ATOM 688 CG PRO A 44 9.087 11.175 -7.062 1.00 0.00 C ATOM 689 CD PRO A 44 7.680 10.990 -6.566 1.00 0.00 C ATOM 0 HA PRO A 44 9.225 8.607 -4.967 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.915 10.247 -6.441 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.796 9.162 -7.243 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.510 12.110 -6.695 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.114 11.218 -8.151 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.199 11.945 -6.357 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.060 10.474 -7.299 1.00 0.00 H new ATOM 697 N LEU A 45 9.279 11.149 -3.286 1.00 0.00 N ATOM 698 CA LEU A 45 9.893 11.850 -2.164 1.00 0.00 C ATOM 699 C LEU A 45 9.477 11.223 -0.837 1.00 0.00 C ATOM 700 O LEU A 45 10.221 11.268 0.143 1.00 0.00 O ATOM 701 CB LEU A 45 9.504 13.329 -2.186 1.00 0.00 C ATOM 702 CG LEU A 45 10.207 14.192 -3.234 1.00 0.00 C ATOM 703 CD1 LEU A 45 9.652 15.608 -3.219 1.00 0.00 C ATOM 704 CD2 LEU A 45 11.710 14.204 -2.994 1.00 0.00 C ATOM 0 H LEU A 45 8.283 11.336 -3.406 1.00 0.00 H new ATOM 0 HA LEU A 45 10.975 11.764 -2.262 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.429 13.399 -2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.705 13.752 -1.202 1.00 0.00 H new ATOM 0 HG LEU A 45 10.019 13.760 -4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.164 16.208 -3.971 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.585 15.583 -3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 45 9.808 16.050 -2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.194 14.823 -3.749 1.00 0.00 H new ATOM 0 HD22 LEU A 45 11.917 14.611 -2.004 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.097 13.187 -3.056 1.00 0.00 H new ATOM 716 N ASP A 46 8.285 10.637 -0.814 1.00 0.00 N ATOM 717 CA ASP A 46 7.771 9.998 0.392 1.00 0.00 C ATOM 718 C ASP A 46 7.894 8.480 0.297 1.00 0.00 C ATOM 719 O ASP A 46 7.136 7.744 0.930 1.00 0.00 O ATOM 720 CB ASP A 46 6.310 10.390 0.620 1.00 0.00 C ATOM 721 CG ASP A 46 6.166 11.802 1.153 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.837 12.709 0.619 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.381 11.999 2.104 1.00 0.00 O ATOM 0 H ASP A 46 7.657 10.591 -1.616 1.00 0.00 H new ATOM 0 HA ASP A 46 8.367 10.341 1.237 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.762 10.301 -0.318 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.855 9.692 1.322 1.00 0.00 H new ATOM 728 N HIS A 47 8.854 8.018 -0.499 1.00 0.00 N ATOM 729 CA HIS A 47 9.076 6.588 -0.677 1.00 0.00 C ATOM 730 C HIS A 47 10.458 6.322 -1.267 1.00 0.00 C ATOM 731 O HIS A 47 10.860 6.959 -2.241 1.00 0.00 O ATOM 732 CB HIS A 47 7.999 5.992 -1.583 1.00 0.00 C ATOM 733 CG HIS A 47 8.361 6.010 -3.036 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.613 6.668 -3.990 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.399 5.447 -3.697 1.00 0.00 C ATOM 736 CE1 HIS A 47 8.175 6.508 -5.175 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.261 5.771 -5.024 1.00 0.00 N ATOM 0 H HIS A 47 9.490 8.613 -1.030 1.00 0.00 H new ATOM 0 HA HIS A 47 9.020 6.112 0.302 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.807 4.963 -1.278 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.070 6.545 -1.442 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.759 7.196 -3.809 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.189 4.853 -3.262 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.809 6.911 -6.108 1.00 0.00 H new ATOM 745 N ASP A 48 11.180 5.380 -0.671 1.00 0.00 N ATOM 746 CA ASP A 48 12.516 5.030 -1.138 1.00 0.00 C ATOM 747 C ASP A 48 12.486 4.602 -2.602 1.00 0.00 C ATOM 748 O ASP A 48 12.413 3.412 -2.910 1.00 0.00 O ATOM 749 CB ASP A 48 13.103 3.909 -0.278 1.00 0.00 C ATOM 750 CG ASP A 48 14.265 3.209 -0.954 1.00 0.00 C ATOM 751 OD1 ASP A 48 15.321 3.851 -1.136 1.00 0.00 O ATOM 752 OD2 ASP A 48 14.118 2.018 -1.301 1.00 0.00 O ATOM 0 H ASP A 48 10.862 4.845 0.137 1.00 0.00 H new ATOM 0 HA ASP A 48 13.148 5.914 -1.050 1.00 0.00 H new ATOM 0 HB2 ASP A 48 13.436 4.322 0.674 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.324 3.180 -0.055 1.00 0.00 H new ATOM 757 N CYS A 49 12.541 5.580 -3.500 1.00 0.00 N ATOM 758 CA CYS A 49 12.518 5.306 -4.932 1.00 0.00 C ATOM 759 C CYS A 49 13.814 4.635 -5.378 1.00 0.00 C ATOM 760 O CYS A 49 14.907 5.131 -5.105 1.00 0.00 O ATOM 761 CB CYS A 49 12.305 6.601 -5.717 1.00 0.00 C ATOM 762 SG CYS A 49 11.808 6.347 -7.451 1.00 0.00 S ATOM 0 H CYS A 49 12.602 6.570 -3.261 1.00 0.00 H new ATOM 0 HA CYS A 49 11.690 4.627 -5.133 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.542 7.196 -5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.227 7.182 -5.696 1.00 0.00 H new ATOM 0 HG CYS A 49 10.902 7.221 -7.775 1.00 0.00 H new ATOM 767 N SER A 50 13.683 3.505 -6.065 1.00 0.00 N ATOM 768 CA SER A 50 14.843 2.764 -6.546 1.00 0.00 C ATOM 769 C SER A 50 14.650 2.336 -7.998 1.00 0.00 C ATOM 770 O SER A 50 14.978 1.212 -8.375 1.00 0.00 O ATOM 771 CB SER A 50 15.089 1.535 -5.669 1.00 0.00 C ATOM 772 OG SER A 50 13.973 0.662 -5.689 1.00 0.00 O ATOM 0 H SER A 50 12.785 3.083 -6.301 1.00 0.00 H new ATOM 0 HA SER A 50 15.711 3.421 -6.491 1.00 0.00 H new ATOM 0 HB2 SER A 50 15.975 1.006 -6.020 1.00 0.00 H new ATOM 0 HB3 SER A 50 15.290 1.850 -4.645 1.00 0.00 H new ATOM 0 HG SER A 50 14.156 -0.116 -5.122 1.00 0.00 H new ATOM 778 N GLY A 51 14.116 3.244 -8.810 1.00 0.00 N ATOM 779 CA GLY A 51 13.888 2.943 -10.211 1.00 0.00 C ATOM 780 C GLY A 51 15.169 2.952 -11.022 1.00 0.00 C ATOM 781 O GLY A 51 15.723 1.897 -11.330 1.00 0.00 O ATOM 0 H GLY A 51 13.837 4.182 -8.522 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.414 1.965 -10.297 1.00 0.00 H new ATOM 0 HA3 GLY A 51 13.193 3.672 -10.628 1.00 0.00 H new