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 -5:sc= 1.18 USER MOD Set 1.2: A 33 CYS SG : rot -53:sc= -2.02 USER MOD Set 1.3: A 47 HIS : no HE2:sc= -8.38! C(o=-11!,f=-9.5!) USER MOD Set 1.4: A 49 CYS SG : rot 103:sc= -1.41 USER MOD Set 2.1: A 22 GLN : amide:sc= -1.52 K(o=-2.4,f=-0.53) USER MOD Set 2.2: A 40 LYS NZ :NH3+ -128:sc= -0.838 (180deg=0) USER MOD Set 3.1: A 15 CYS SG : rot 145:sc= -1.53 USER MOD Set 3.2: A 20 CYS SG : rot 80:sc= -0.0694 USER MOD Set 3.3: A 38 CYS SG : rot -135:sc= -1.97 USER MOD Set 3.4: A 41 HIS : no HD1:sc= -2.42! C(o=-6!,f=-6.6!) USER MOD Single : A 12 THR OG1 : rot -24:sc= 0.348 USER MOD Single : A 13 ASN : amide:sc= -2.18! K(o=-2.2!,f=-1.6) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -133:sc= -0.347 (180deg=-3.48!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0496 X(o=-0.05,f=-0.042) USER MOD Single : A 43 HIS : no HD1:sc= -3.77! C(o=-3.8!,f=-5.9!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 151 N THR A 12 -8.941 -2.998 -5.367 1.00 0.00 N ATOM 152 CA THR A 12 -8.114 -2.063 -4.616 1.00 0.00 C ATOM 153 C THR A 12 -6.673 -2.553 -4.525 1.00 0.00 C ATOM 154 O THR A 12 -6.315 -3.288 -3.605 1.00 0.00 O ATOM 155 CB THR A 12 -8.661 -1.845 -3.193 1.00 0.00 C ATOM 156 OG1 THR A 12 -9.114 -3.089 -2.647 1.00 0.00 O ATOM 157 CG2 THR A 12 -9.805 -0.843 -3.201 1.00 0.00 C ATOM 0 HA THR A 12 -8.140 -1.116 -5.155 1.00 0.00 H new ATOM 0 HB THR A 12 -7.856 -1.448 -2.574 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.338 -3.704 -3.376 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.175 -0.705 -2.185 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.450 0.111 -3.590 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.611 -1.216 -3.833 1.00 0.00 H new ATOM 165 N ASN A 13 -5.851 -2.142 -5.484 1.00 0.00 N ATOM 166 CA ASN A 13 -4.448 -2.540 -5.511 1.00 0.00 C ATOM 167 C ASN A 13 -3.836 -2.471 -4.115 1.00 0.00 C ATOM 168 O ASN A 13 -4.409 -1.876 -3.202 1.00 0.00 O ATOM 169 CB ASN A 13 -3.661 -1.645 -6.470 1.00 0.00 C ATOM 170 CG ASN A 13 -4.473 -1.244 -7.686 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.631 -2.024 -8.626 1.00 0.00 O ATOM 172 ND2 ASN A 13 -4.994 -0.023 -7.673 1.00 0.00 N ATOM 0 H ASN A 13 -6.132 -1.533 -6.253 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.395 -3.571 -5.861 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.336 -0.748 -5.942 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.761 -2.168 -6.794 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.551 0.302 -8.463 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.837 0.590 -6.873 1.00 0.00 H new ATOM 179 N LYS A 14 -2.667 -3.084 -3.957 1.00 0.00 N ATOM 180 CA LYS A 14 -1.975 -3.091 -2.674 1.00 0.00 C ATOM 181 C LYS A 14 -0.624 -2.391 -2.780 1.00 0.00 C ATOM 182 O LYS A 14 0.268 -2.847 -3.495 1.00 0.00 O ATOM 183 CB LYS A 14 -1.779 -4.528 -2.185 1.00 0.00 C ATOM 184 CG LYS A 14 -1.267 -4.621 -0.758 1.00 0.00 C ATOM 185 CD LYS A 14 -0.404 -5.855 -0.555 1.00 0.00 C ATOM 186 CE LYS A 14 0.984 -5.668 -1.150 1.00 0.00 C ATOM 187 NZ LYS A 14 1.686 -6.968 -1.338 1.00 0.00 N ATOM 0 H LYS A 14 -2.180 -3.582 -4.702 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.590 -2.549 -1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.728 -5.060 -2.257 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.078 -5.036 -2.847 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.689 -3.728 -0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.111 -4.649 -0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.319 -6.069 0.510 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.886 -6.717 -1.016 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.902 -5.157 -2.109 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.576 -5.027 -0.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.628 -6.798 -1.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.787 -7.444 -0.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.134 -7.571 -1.981 1.00 0.00 H new ATOM 201 N CYS A 15 -0.480 -1.281 -2.064 1.00 0.00 N ATOM 202 CA CYS A 15 0.762 -0.518 -2.076 1.00 0.00 C ATOM 203 C CYS A 15 1.971 -1.445 -2.005 1.00 0.00 C ATOM 204 O CYS A 15 1.973 -2.423 -1.258 1.00 0.00 O ATOM 205 CB CYS A 15 0.791 0.467 -0.906 1.00 0.00 C ATOM 206 SG CYS A 15 2.286 1.507 -0.847 1.00 0.00 S ATOM 0 H CYS A 15 -1.209 -0.890 -1.468 1.00 0.00 H new ATOM 0 HA CYS A 15 0.808 0.039 -3.012 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.085 1.112 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.712 -0.091 0.027 1.00 0.00 H new ATOM 0 HG CYS A 15 1.974 2.691 -0.409 1.00 0.00 H new ATOM 211 N GLU A 16 2.998 -1.131 -2.789 1.00 0.00 N ATOM 212 CA GLU A 16 4.213 -1.937 -2.815 1.00 0.00 C ATOM 213 C GLU A 16 5.242 -1.402 -1.822 1.00 0.00 C ATOM 214 O GLU A 16 6.443 -1.627 -1.975 1.00 0.00 O ATOM 215 CB GLU A 16 4.809 -1.955 -4.224 1.00 0.00 C ATOM 216 CG GLU A 16 3.872 -2.527 -5.274 1.00 0.00 C ATOM 217 CD GLU A 16 4.614 -3.205 -6.410 1.00 0.00 C ATOM 218 OE1 GLU A 16 4.901 -4.415 -6.293 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.906 -2.526 -7.416 1.00 0.00 O ATOM 0 H GLU A 16 3.013 -0.325 -3.414 1.00 0.00 H new ATOM 0 HA GLU A 16 3.950 -2.955 -2.526 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.081 -0.938 -4.507 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.729 -2.540 -4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.200 -3.245 -4.804 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.251 -1.727 -5.677 1.00 0.00 H new ATOM 226 N ARG A 17 4.762 -0.694 -0.805 1.00 0.00 N ATOM 227 CA ARG A 17 5.639 -0.126 0.211 1.00 0.00 C ATOM 228 C ARG A 17 5.796 -1.083 1.390 1.00 0.00 C ATOM 229 O ARG A 17 4.914 -1.896 1.664 1.00 0.00 O ATOM 230 CB ARG A 17 5.087 1.215 0.700 1.00 0.00 C ATOM 231 CG ARG A 17 5.982 1.908 1.715 1.00 0.00 C ATOM 232 CD ARG A 17 7.276 2.391 1.078 1.00 0.00 C ATOM 233 NE ARG A 17 8.370 2.454 2.043 1.00 0.00 N ATOM 234 CZ ARG A 17 8.595 3.497 2.833 1.00 0.00 C ATOM 235 NH1 ARG A 17 7.805 4.560 2.774 1.00 0.00 N ATOM 236 NH2 ARG A 17 9.612 3.479 3.686 1.00 0.00 N ATOM 0 H ARG A 17 3.771 -0.500 -0.663 1.00 0.00 H new ATOM 0 HA ARG A 17 6.619 0.034 -0.239 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.945 1.874 -0.157 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.105 1.054 1.144 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.452 2.755 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.210 1.221 2.530 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.550 1.722 0.262 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.119 3.378 0.642 1.00 0.00 H new ATOM 0 HE ARG A 17 8.996 1.652 2.114 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.022 4.578 2.121 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.980 5.360 3.382 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.222 2.663 3.735 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.783 4.281 4.292 1.00 0.00 H new ATOM 250 N ALA A 18 6.926 -0.980 2.082 1.00 0.00 N ATOM 251 CA ALA A 18 7.199 -1.835 3.231 1.00 0.00 C ATOM 252 C ALA A 18 6.498 -1.314 4.481 1.00 0.00 C ATOM 253 O ALA A 18 6.597 -0.134 4.813 1.00 0.00 O ATOM 254 CB ALA A 18 8.698 -1.938 3.468 1.00 0.00 C ATOM 0 H ALA A 18 7.667 -0.313 1.867 1.00 0.00 H new ATOM 0 HA ALA A 18 6.808 -2.829 3.014 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.887 -2.579 4.329 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.177 -2.363 2.586 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.105 -0.945 3.659 1.00 0.00 H new ATOM 260 N GLY A 19 5.789 -2.203 5.170 1.00 0.00 N ATOM 261 CA GLY A 19 5.081 -1.813 6.376 1.00 0.00 C ATOM 262 C GLY A 19 3.919 -0.882 6.091 1.00 0.00 C ATOM 263 O GLY A 19 3.621 0.012 6.883 1.00 0.00 O ATOM 0 H GLY A 19 5.692 -3.186 4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.712 -2.705 6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.775 -1.324 7.059 1.00 0.00 H new ATOM 267 N CYS A 20 3.261 -1.091 4.955 1.00 0.00 N ATOM 268 CA CYS A 20 2.126 -0.263 4.565 1.00 0.00 C ATOM 269 C CYS A 20 0.913 -1.126 4.230 1.00 0.00 C ATOM 270 O CYS A 20 1.037 -2.162 3.576 1.00 0.00 O ATOM 271 CB CYS A 20 2.494 0.609 3.363 1.00 0.00 C ATOM 272 SG CYS A 20 1.255 1.884 2.963 1.00 0.00 S ATOM 0 H CYS A 20 3.495 -1.827 4.289 1.00 0.00 H new ATOM 0 HA CYS A 20 1.870 0.380 5.407 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.450 1.095 3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.635 -0.032 2.492 1.00 0.00 H new ATOM 0 HG CYS A 20 1.399 2.896 3.766 1.00 0.00 H new ATOM 277 N ARG A 21 -0.258 -0.691 4.682 1.00 0.00 N ATOM 278 CA ARG A 21 -1.494 -1.423 4.432 1.00 0.00 C ATOM 279 C ARG A 21 -2.511 -0.543 3.712 1.00 0.00 C ATOM 280 O ARG A 21 -3.718 -0.698 3.894 1.00 0.00 O ATOM 281 CB ARG A 21 -2.085 -1.934 5.747 1.00 0.00 C ATOM 282 CG ARG A 21 -1.615 -3.329 6.126 1.00 0.00 C ATOM 283 CD ARG A 21 -0.352 -3.281 6.971 1.00 0.00 C ATOM 284 NE ARG A 21 0.857 -3.320 6.152 1.00 0.00 N ATOM 285 CZ ARG A 21 1.354 -4.435 5.628 1.00 0.00 C ATOM 286 NH1 ARG A 21 0.749 -5.596 5.837 1.00 0.00 N ATOM 287 NH2 ARG A 21 2.458 -4.389 4.894 1.00 0.00 N ATOM 0 H ARG A 21 -0.377 0.165 5.224 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.259 -2.274 3.793 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.822 -1.242 6.547 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.172 -1.935 5.671 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.403 -3.843 6.677 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.428 -3.909 5.222 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.353 -2.372 7.573 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.347 -4.122 7.664 1.00 0.00 H new ATOM 0 HE ARG A 21 1.346 -2.443 5.973 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.100 -5.634 6.401 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.132 -6.451 5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.926 -3.497 4.732 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.839 -5.245 4.492 1.00 0.00 H new ATOM 301 N GLN A 22 -2.014 0.380 2.895 1.00 0.00 N ATOM 302 CA GLN A 22 -2.880 1.285 2.149 1.00 0.00 C ATOM 303 C GLN A 22 -3.568 0.557 0.999 1.00 0.00 C ATOM 304 O GLN A 22 -3.109 -0.496 0.555 1.00 0.00 O ATOM 305 CB GLN A 22 -2.074 2.468 1.609 1.00 0.00 C ATOM 306 CG GLN A 22 -2.024 3.654 2.558 1.00 0.00 C ATOM 307 CD GLN A 22 -3.361 3.931 3.217 1.00 0.00 C ATOM 308 OE1 GLN A 22 -3.482 3.894 4.442 1.00 0.00 O ATOM 309 NE2 GLN A 22 -4.375 4.209 2.406 1.00 0.00 N ATOM 0 H GLN A 22 -1.017 0.521 2.733 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.646 1.657 2.830 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.057 2.138 1.399 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.507 2.789 0.662 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.276 3.467 3.328 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.703 4.540 2.010 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.230 4.229 1.397 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.299 4.403 2.792 1.00 0.00 H new ATOM 318 N ARG A 23 -4.672 1.123 0.522 1.00 0.00 N ATOM 319 CA ARG A 23 -5.424 0.526 -0.575 1.00 0.00 C ATOM 320 C ARG A 23 -6.101 1.603 -1.419 1.00 0.00 C ATOM 321 O ARG A 23 -7.099 2.192 -1.004 1.00 0.00 O ATOM 322 CB ARG A 23 -6.472 -0.447 -0.033 1.00 0.00 C ATOM 323 CG ARG A 23 -5.876 -1.672 0.640 1.00 0.00 C ATOM 324 CD ARG A 23 -6.903 -2.391 1.500 1.00 0.00 C ATOM 325 NE ARG A 23 -7.642 -3.398 0.742 1.00 0.00 N ATOM 326 CZ ARG A 23 -8.587 -4.168 1.270 1.00 0.00 C ATOM 327 NH1 ARG A 23 -8.907 -4.046 2.551 1.00 0.00 N ATOM 328 NH2 ARG A 23 -9.214 -5.062 0.516 1.00 0.00 N ATOM 0 H ARG A 23 -5.065 1.994 0.878 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.724 -0.020 -1.207 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.107 0.077 0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.114 -0.770 -0.853 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.493 -2.355 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.029 -1.373 1.257 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.401 -2.867 2.342 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.602 -1.664 1.915 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.420 -3.516 -0.247 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.427 -3.360 3.133 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.633 -4.638 2.954 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.970 -5.158 -0.470 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.939 -5.653 0.922 1.00 0.00 H new ATOM 342 N GLU A 24 -5.551 1.853 -2.603 1.00 0.00 N ATOM 343 CA GLU A 24 -6.102 2.859 -3.503 1.00 0.00 C ATOM 344 C GLU A 24 -6.913 2.205 -4.618 1.00 0.00 C ATOM 345 O GLU A 24 -6.375 1.463 -5.438 1.00 0.00 O ATOM 346 CB GLU A 24 -4.979 3.707 -4.104 1.00 0.00 C ATOM 347 CG GLU A 24 -4.576 4.886 -3.235 1.00 0.00 C ATOM 348 CD GLU A 24 -5.539 6.052 -3.349 1.00 0.00 C ATOM 349 OE1 GLU A 24 -5.716 6.569 -4.472 1.00 0.00 O ATOM 350 OE2 GLU A 24 -6.117 6.447 -2.315 1.00 0.00 O ATOM 0 H GLU A 24 -4.725 1.373 -2.961 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.765 3.503 -2.925 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.107 3.075 -4.271 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.296 4.077 -5.079 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.523 4.564 -2.195 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.577 5.216 -3.518 1.00 0.00 H new ATOM 357 N MET A 25 -8.212 2.488 -4.640 1.00 0.00 N ATOM 358 CA MET A 25 -9.098 1.928 -5.655 1.00 0.00 C ATOM 359 C MET A 25 -8.485 2.062 -7.045 1.00 0.00 C ATOM 360 O MET A 25 -8.670 1.197 -7.901 1.00 0.00 O ATOM 361 CB MET A 25 -10.459 2.625 -5.615 1.00 0.00 C ATOM 362 CG MET A 25 -10.363 4.140 -5.522 1.00 0.00 C ATOM 363 SD MET A 25 -10.370 4.936 -7.140 1.00 0.00 S ATOM 364 CE MET A 25 -11.976 5.727 -7.122 1.00 0.00 C ATOM 0 H MET A 25 -8.674 3.101 -3.968 1.00 0.00 H new ATOM 0 HA MET A 25 -9.234 0.868 -5.438 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.021 2.359 -6.510 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.024 2.252 -4.761 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.198 4.518 -4.932 1.00 0.00 H new ATOM 0 HG3 MET A 25 -9.450 4.411 -4.992 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.129 6.262 -8.059 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.753 4.971 -7.005 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.026 6.430 -6.291 1.00 0.00 H new ATOM 374 N MET A 26 -7.757 3.152 -7.263 1.00 0.00 N ATOM 375 CA MET A 26 -7.117 3.398 -8.551 1.00 0.00 C ATOM 376 C MET A 26 -5.691 2.857 -8.561 1.00 0.00 C ATOM 377 O MET A 26 -5.170 2.431 -7.530 1.00 0.00 O ATOM 378 CB MET A 26 -7.109 4.896 -8.862 1.00 0.00 C ATOM 379 CG MET A 26 -6.227 5.707 -7.926 1.00 0.00 C ATOM 380 SD MET A 26 -6.460 7.484 -8.117 1.00 0.00 S ATOM 381 CE MET A 26 -7.341 7.875 -6.607 1.00 0.00 C ATOM 0 H MET A 26 -7.595 3.879 -6.566 1.00 0.00 H new ATOM 0 HA MET A 26 -7.689 2.878 -9.319 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.769 5.044 -9.887 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.129 5.276 -8.806 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.442 5.425 -6.895 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.182 5.460 -8.113 1.00 0.00 H new ATOM 0 HE1 MET A 26 -8.199 8.505 -6.839 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.684 6.953 -6.137 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.676 8.405 -5.925 1.00 0.00 H new ATOM 391 N LYS A 27 -5.064 2.876 -9.733 1.00 0.00 N ATOM 392 CA LYS A 27 -3.698 2.388 -9.878 1.00 0.00 C ATOM 393 C LYS A 27 -2.708 3.547 -9.925 1.00 0.00 C ATOM 394 O LYS A 27 -2.771 4.395 -10.817 1.00 0.00 O ATOM 395 CB LYS A 27 -3.569 1.541 -11.146 1.00 0.00 C ATOM 396 CG LYS A 27 -2.140 1.139 -11.466 1.00 0.00 C ATOM 397 CD LYS A 27 -2.089 0.080 -12.555 1.00 0.00 C ATOM 398 CE LYS A 27 -2.058 0.706 -13.941 1.00 0.00 C ATOM 399 NZ LYS A 27 -2.549 -0.235 -14.985 1.00 0.00 N ATOM 0 H LYS A 27 -5.481 3.224 -10.596 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.466 1.770 -9.011 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.174 0.641 -11.035 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.978 2.099 -11.989 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.577 2.016 -11.784 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.657 0.760 -10.565 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.206 -0.543 -12.416 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.957 -0.574 -12.469 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.672 1.607 -13.946 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.039 1.013 -14.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.512 0.229 -15.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.948 -1.084 -14.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.530 -0.508 -14.773 1.00 0.00 H new ATOM 413 N LEU A 28 -1.795 3.579 -8.961 1.00 0.00 N ATOM 414 CA LEU A 28 -0.790 4.634 -8.894 1.00 0.00 C ATOM 415 C LEU A 28 0.613 4.062 -9.066 1.00 0.00 C ATOM 416 O LEU A 28 1.220 3.576 -8.111 1.00 0.00 O ATOM 417 CB LEU A 28 -0.890 5.376 -7.560 1.00 0.00 C ATOM 418 CG LEU A 28 -2.217 6.084 -7.283 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.450 6.216 -5.786 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.241 7.451 -7.951 1.00 0.00 C ATOM 0 H LEU A 28 -1.730 2.887 -8.215 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.979 5.334 -9.708 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.707 4.663 -6.756 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.091 6.116 -7.518 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.023 5.482 -7.703 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.399 6.722 -5.609 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.477 5.225 -5.333 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.641 6.796 -5.342 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.192 7.941 -7.744 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.426 8.061 -7.561 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.122 7.332 -9.028 1.00 0.00 H new ATOM 432 N THR A 29 1.126 4.125 -10.291 1.00 0.00 N ATOM 433 CA THR A 29 2.458 3.614 -10.589 1.00 0.00 C ATOM 434 C THR A 29 3.468 4.750 -10.712 1.00 0.00 C ATOM 435 O THR A 29 3.245 5.716 -11.442 1.00 0.00 O ATOM 436 CB THR A 29 2.466 2.793 -11.893 1.00 0.00 C ATOM 437 OG1 THR A 29 1.477 1.759 -11.826 1.00 0.00 O ATOM 438 CG2 THR A 29 3.836 2.176 -12.135 1.00 0.00 C ATOM 0 H THR A 29 0.639 4.525 -11.093 1.00 0.00 H new ATOM 0 HA THR A 29 2.741 2.967 -9.759 1.00 0.00 H new ATOM 0 HB THR A 29 2.235 3.463 -12.721 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.487 1.243 -12.659 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.818 1.601 -13.061 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.582 2.967 -12.213 1.00 0.00 H new ATOM 0 HG23 THR A 29 4.090 1.518 -11.304 1.00 0.00 H new ATOM 446 N CYS A 30 4.579 4.627 -9.993 1.00 0.00 N ATOM 447 CA CYS A 30 5.624 5.643 -10.021 1.00 0.00 C ATOM 448 C CYS A 30 6.050 5.946 -11.455 1.00 0.00 C ATOM 449 O CYS A 30 5.657 5.249 -12.389 1.00 0.00 O ATOM 450 CB CYS A 30 6.833 5.183 -9.204 1.00 0.00 C ATOM 451 SG CYS A 30 7.930 6.537 -8.673 1.00 0.00 S ATOM 0 H CYS A 30 4.779 3.834 -9.384 1.00 0.00 H new ATOM 0 HA CYS A 30 5.222 6.555 -9.580 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.480 4.649 -8.322 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.410 4.473 -9.797 1.00 0.00 H new ATOM 0 HG CYS A 30 7.517 7.657 -9.188 1.00 0.00 H new ATOM 456 N GLU A 31 6.856 6.991 -11.618 1.00 0.00 N ATOM 457 CA GLU A 31 7.334 7.386 -12.938 1.00 0.00 C ATOM 458 C GLU A 31 8.809 7.033 -13.110 1.00 0.00 C ATOM 459 O GLU A 31 9.343 7.075 -14.219 1.00 0.00 O ATOM 460 CB GLU A 31 7.130 8.888 -13.150 1.00 0.00 C ATOM 461 CG GLU A 31 8.114 9.751 -12.378 1.00 0.00 C ATOM 462 CD GLU A 31 7.607 10.123 -10.999 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.423 9.210 -10.167 1.00 0.00 O ATOM 464 OE2 GLU A 31 7.393 11.328 -10.751 1.00 0.00 O ATOM 0 H GLU A 31 7.191 7.578 -10.854 1.00 0.00 H new ATOM 0 HA GLU A 31 6.757 6.839 -13.684 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.220 9.112 -14.213 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.116 9.154 -12.853 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.060 9.219 -12.282 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.316 10.660 -12.944 1.00 0.00 H new ATOM 471 N ARG A 32 9.461 6.685 -12.005 1.00 0.00 N ATOM 472 CA ARG A 32 10.874 6.326 -12.033 1.00 0.00 C ATOM 473 C ARG A 32 11.055 4.819 -11.881 1.00 0.00 C ATOM 474 O ARG A 32 11.718 4.177 -12.697 1.00 0.00 O ATOM 475 CB ARG A 32 11.629 7.056 -10.921 1.00 0.00 C ATOM 476 CG ARG A 32 11.844 8.535 -11.200 1.00 0.00 C ATOM 477 CD ARG A 32 12.555 9.222 -10.044 1.00 0.00 C ATOM 478 NE ARG A 32 13.863 8.632 -9.778 1.00 0.00 N ATOM 479 CZ ARG A 32 14.834 9.261 -9.125 1.00 0.00 C ATOM 480 NH1 ARG A 32 14.644 10.493 -8.674 1.00 0.00 N ATOM 481 NH2 ARG A 32 15.998 8.657 -8.921 1.00 0.00 N ATOM 0 H ARG A 32 9.033 6.644 -11.080 1.00 0.00 H new ATOM 0 HA ARG A 32 11.281 6.628 -12.998 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.077 6.948 -9.987 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.598 6.578 -10.776 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.430 8.653 -12.111 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.882 9.017 -11.375 1.00 0.00 H new ATOM 0 HD2 ARG A 32 12.675 10.282 -10.270 1.00 0.00 H new ATOM 0 HD3 ARG A 32 11.938 9.155 -9.148 1.00 0.00 H new ATOM 0 HE ARG A 32 14.041 7.685 -10.112 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.751 10.960 -8.828 1.00 0.00 H new ATOM 0 HH12 ARG A 32 15.391 10.974 -8.173 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.148 7.709 -9.266 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.743 9.141 -8.420 1.00 0.00 H new ATOM 495 N CYS A 33 10.462 4.260 -10.831 1.00 0.00 N ATOM 496 CA CYS A 33 10.558 2.829 -10.571 1.00 0.00 C ATOM 497 C CYS A 33 9.427 2.073 -11.262 1.00 0.00 C ATOM 498 O CYS A 33 9.530 0.872 -11.510 1.00 0.00 O ATOM 499 CB CYS A 33 10.520 2.560 -9.065 1.00 0.00 C ATOM 500 SG CYS A 33 9.112 3.334 -8.207 1.00 0.00 S ATOM 0 H CYS A 33 9.910 4.777 -10.147 1.00 0.00 H new ATOM 0 HA CYS A 33 11.507 2.475 -10.974 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.485 1.483 -8.900 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.447 2.921 -8.619 1.00 0.00 H new ATOM 0 HG CYS A 33 9.074 4.602 -8.492 1.00 0.00 H new ATOM 505 N SER A 34 8.349 2.786 -11.572 1.00 0.00 N ATOM 506 CA SER A 34 7.197 2.182 -12.231 1.00 0.00 C ATOM 507 C SER A 34 6.578 1.096 -11.358 1.00 0.00 C ATOM 508 O SER A 34 6.349 -0.026 -11.811 1.00 0.00 O ATOM 509 CB SER A 34 7.607 1.594 -13.583 1.00 0.00 C ATOM 510 OG SER A 34 7.530 2.569 -14.608 1.00 0.00 O ATOM 0 H SER A 34 8.249 3.782 -11.377 1.00 0.00 H new ATOM 0 HA SER A 34 6.452 2.961 -12.392 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.624 1.207 -13.521 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.960 0.752 -13.828 1.00 0.00 H new ATOM 0 HG SER A 34 7.799 2.169 -15.461 1.00 0.00 H new ATOM 516 N ARG A 35 6.309 1.438 -10.102 1.00 0.00 N ATOM 517 CA ARG A 35 5.717 0.492 -9.163 1.00 0.00 C ATOM 518 C ARG A 35 4.463 1.077 -8.519 1.00 0.00 C ATOM 519 O ARG A 35 4.328 2.294 -8.394 1.00 0.00 O ATOM 520 CB ARG A 35 6.730 0.114 -8.080 1.00 0.00 C ATOM 521 CG ARG A 35 7.818 -0.829 -8.567 1.00 0.00 C ATOM 522 CD ARG A 35 8.482 -1.558 -7.409 1.00 0.00 C ATOM 523 NE ARG A 35 9.286 -2.689 -7.864 1.00 0.00 N ATOM 524 CZ ARG A 35 10.495 -2.563 -8.400 1.00 0.00 C ATOM 525 NH1 ARG A 35 11.037 -1.362 -8.548 1.00 0.00 N ATOM 526 NH2 ARG A 35 11.165 -3.640 -8.790 1.00 0.00 N ATOM 0 H ARG A 35 6.491 2.362 -9.711 1.00 0.00 H new ATOM 0 HA ARG A 35 5.436 -0.404 -9.717 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.194 1.022 -7.695 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.203 -0.352 -7.248 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.389 -1.555 -9.258 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.568 -0.265 -9.122 1.00 0.00 H new ATOM 0 HD2 ARG A 35 9.114 -0.862 -6.857 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.718 -1.912 -6.717 1.00 0.00 H new ATOM 0 HE ARG A 35 8.898 -3.627 -7.765 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.525 -0.531 -8.250 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.965 -1.269 -8.960 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.752 -4.566 -8.678 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.093 -3.542 -9.201 1.00 0.00 H new ATOM 540 N ASN A 36 3.549 0.202 -8.114 1.00 0.00 N ATOM 541 CA ASN A 36 2.306 0.632 -7.484 1.00 0.00 C ATOM 542 C ASN A 36 2.559 1.131 -6.065 1.00 0.00 C ATOM 543 O ASN A 36 3.421 0.610 -5.357 1.00 0.00 O ATOM 544 CB ASN A 36 1.297 -0.519 -7.460 1.00 0.00 C ATOM 545 CG ASN A 36 -0.036 -0.107 -6.867 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.334 -0.409 -5.711 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.846 0.587 -7.658 1.00 0.00 N ATOM 0 H ASN A 36 3.645 -0.809 -8.211 1.00 0.00 H new ATOM 0 HA ASN A 36 1.896 1.454 -8.071 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.143 -0.884 -8.475 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.708 -1.347 -6.882 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.756 0.892 -7.314 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.558 0.815 -8.609 1.00 0.00 H new ATOM 554 N PHE A 37 1.801 2.143 -5.656 1.00 0.00 N ATOM 555 CA PHE A 37 1.943 2.713 -4.321 1.00 0.00 C ATOM 556 C PHE A 37 0.699 3.507 -3.934 1.00 0.00 C ATOM 557 O PHE A 37 -0.192 3.728 -4.755 1.00 0.00 O ATOM 558 CB PHE A 37 3.178 3.614 -4.257 1.00 0.00 C ATOM 559 CG PHE A 37 4.447 2.922 -4.665 1.00 0.00 C ATOM 560 CD1 PHE A 37 5.008 1.945 -3.859 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.078 3.248 -5.854 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.176 1.307 -4.232 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.246 2.614 -6.233 1.00 0.00 C ATOM 564 CZ PHE A 37 6.795 1.641 -5.421 1.00 0.00 C ATOM 0 H PHE A 37 1.083 2.585 -6.229 1.00 0.00 H new ATOM 0 HA PHE A 37 2.064 1.893 -3.613 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.021 4.478 -4.903 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.290 3.992 -3.241 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.528 1.679 -2.929 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.652 4.007 -6.493 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.604 0.548 -3.594 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.728 2.879 -7.162 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.707 1.142 -5.715 1.00 0.00 H new ATOM 574 N CYS A 38 0.644 3.934 -2.677 1.00 0.00 N ATOM 575 CA CYS A 38 -0.490 4.703 -2.178 1.00 0.00 C ATOM 576 C CYS A 38 -0.200 6.200 -2.237 1.00 0.00 C ATOM 577 O CYS A 38 0.951 6.624 -2.128 1.00 0.00 O ATOM 578 CB CYS A 38 -0.819 4.292 -0.742 1.00 0.00 C ATOM 579 SG CYS A 38 0.442 4.778 0.479 1.00 0.00 S ATOM 0 H CYS A 38 1.372 3.760 -1.984 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.349 4.492 -2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.774 4.735 -0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.947 3.210 -0.705 1.00 0.00 H new ATOM 0 HG CYS A 38 0.675 3.782 1.282 1.00 0.00 H new ATOM 584 N ILE A 39 -1.251 6.995 -2.408 1.00 0.00 N ATOM 585 CA ILE A 39 -1.109 8.444 -2.479 1.00 0.00 C ATOM 586 C ILE A 39 -0.041 8.940 -1.510 1.00 0.00 C ATOM 587 O ILE A 39 0.716 9.859 -1.821 1.00 0.00 O ATOM 588 CB ILE A 39 -2.439 9.155 -2.168 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.435 8.943 -3.310 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.203 10.639 -1.932 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.829 9.442 -2.997 1.00 0.00 C ATOM 0 H ILE A 39 -2.210 6.660 -2.500 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.809 8.682 -3.499 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.860 8.725 -1.259 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.067 9.452 -4.201 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.483 7.880 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.152 11.128 -1.713 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.525 10.770 -1.089 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.763 11.084 -2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.481 9.259 -3.851 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.217 8.915 -2.125 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.795 10.511 -2.789 1.00 0.00 H new ATOM 603 N LYS A 40 0.015 8.324 -0.334 1.00 0.00 N ATOM 604 CA LYS A 40 0.992 8.700 0.681 1.00 0.00 C ATOM 605 C LYS A 40 2.409 8.377 0.218 1.00 0.00 C ATOM 606 O LYS A 40 3.333 9.166 0.419 1.00 0.00 O ATOM 607 CB LYS A 40 0.696 7.975 1.996 1.00 0.00 C ATOM 608 CG LYS A 40 -0.238 8.742 2.916 1.00 0.00 C ATOM 609 CD LYS A 40 -1.692 8.558 2.514 1.00 0.00 C ATOM 610 CE LYS A 40 -2.143 7.117 2.698 1.00 0.00 C ATOM 611 NZ LYS A 40 -3.621 6.979 2.581 1.00 0.00 N ATOM 0 H LYS A 40 -0.605 7.562 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 40 0.917 9.776 0.841 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.256 7.003 1.774 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.635 7.789 2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.098 8.404 3.943 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.016 9.802 2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.322 9.217 3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.822 8.851 1.472 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.659 6.487 1.952 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.821 6.758 3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.989 6.473 3.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.055 7.923 2.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.853 6.445 1.719 1.00 0.00 H new ATOM 625 N HIS A 41 2.573 7.214 -0.404 1.00 0.00 N ATOM 626 CA HIS A 41 3.878 6.789 -0.898 1.00 0.00 C ATOM 627 C HIS A 41 3.926 6.843 -2.422 1.00 0.00 C ATOM 628 O HIS A 41 4.780 6.215 -3.048 1.00 0.00 O ATOM 629 CB HIS A 41 4.192 5.372 -0.416 1.00 0.00 C ATOM 630 CG HIS A 41 4.175 5.230 1.075 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.649 4.131 1.720 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.626 6.055 2.049 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.775 4.287 3.026 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.366 5.447 3.252 1.00 0.00 N ATOM 0 H HIS A 41 1.819 6.549 -0.578 1.00 0.00 H new ATOM 0 HA HIS A 41 4.629 7.474 -0.504 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.467 4.681 -0.847 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.173 5.079 -0.790 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.102 7.014 1.906 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.450 3.586 3.780 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.592 5.828 4.171 1.00 0.00 H new ATOM 642 N ARG A 42 3.003 7.595 -3.012 1.00 0.00 N ATOM 643 CA ARG A 42 2.940 7.729 -4.463 1.00 0.00 C ATOM 644 C ARG A 42 4.099 8.575 -4.982 1.00 0.00 C ATOM 645 O ARG A 42 4.572 8.377 -6.102 1.00 0.00 O ATOM 646 CB ARG A 42 1.609 8.356 -4.881 1.00 0.00 C ATOM 647 CG ARG A 42 1.689 9.148 -6.175 1.00 0.00 C ATOM 648 CD ARG A 42 1.818 8.232 -7.382 1.00 0.00 C ATOM 649 NE ARG A 42 2.598 8.845 -8.453 1.00 0.00 N ATOM 650 CZ ARG A 42 2.411 8.582 -9.742 1.00 0.00 C ATOM 651 NH1 ARG A 42 1.474 7.722 -10.117 1.00 0.00 N ATOM 652 NH2 ARG A 42 3.162 9.179 -10.658 1.00 0.00 N ATOM 0 H ARG A 42 2.289 8.121 -2.508 1.00 0.00 H new ATOM 0 HA ARG A 42 3.017 6.733 -4.899 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.865 7.567 -4.993 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.260 9.013 -4.084 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.798 9.766 -6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.543 9.824 -6.137 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.290 7.297 -7.079 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.825 7.981 -7.755 1.00 0.00 H new ATOM 0 HE ARG A 42 3.326 9.512 -8.198 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.895 7.261 -9.415 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.332 7.522 -11.107 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.884 9.841 -10.373 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.017 8.976 -11.647 1.00 0.00 H new ATOM 666 N HIS A 43 4.550 9.518 -4.162 1.00 0.00 N ATOM 667 CA HIS A 43 5.654 10.394 -4.538 1.00 0.00 C ATOM 668 C HIS A 43 6.997 9.737 -4.236 1.00 0.00 C ATOM 669 O HIS A 43 7.166 9.049 -3.229 1.00 0.00 O ATOM 670 CB HIS A 43 5.548 11.729 -3.799 1.00 0.00 C ATOM 671 CG HIS A 43 6.010 12.900 -4.610 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.260 13.465 -4.471 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.381 13.613 -5.574 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.380 14.476 -5.314 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.254 14.586 -5.995 1.00 0.00 N ATOM 0 H HIS A 43 4.168 9.695 -3.233 1.00 0.00 H new ATOM 0 HA HIS A 43 5.592 10.575 -5.611 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.512 11.889 -3.502 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.137 11.676 -2.884 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.380 13.447 -5.943 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.251 15.105 -5.427 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.063 15.281 -6.717 1.00 0.00 H new ATOM 683 N PRO A 44 7.976 9.953 -5.127 1.00 0.00 N ATOM 684 CA PRO A 44 9.321 9.390 -4.977 1.00 0.00 C ATOM 685 C PRO A 44 10.093 10.030 -3.828 1.00 0.00 C ATOM 686 O PRO A 44 11.261 9.714 -3.599 1.00 0.00 O ATOM 687 CB PRO A 44 9.991 9.710 -6.315 1.00 0.00 C ATOM 688 CG PRO A 44 9.264 10.906 -6.826 1.00 0.00 C ATOM 689 CD PRO A 44 7.845 10.763 -6.350 1.00 0.00 C ATOM 0 HA PRO A 44 9.293 8.326 -4.742 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.053 9.918 -6.186 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.912 8.872 -7.008 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.711 11.825 -6.448 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.308 10.954 -7.914 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.391 11.732 -6.144 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.219 10.270 -7.094 1.00 0.00 H new ATOM 697 N LEU A 45 9.433 10.930 -3.108 1.00 0.00 N ATOM 698 CA LEU A 45 10.057 11.615 -1.981 1.00 0.00 C ATOM 699 C LEU A 45 9.665 10.959 -0.661 1.00 0.00 C ATOM 700 O LEU A 45 10.407 11.023 0.320 1.00 0.00 O ATOM 701 CB LEU A 45 9.655 13.091 -1.970 1.00 0.00 C ATOM 702 CG LEU A 45 10.263 13.960 -3.071 1.00 0.00 C ATOM 703 CD1 LEU A 45 9.636 15.345 -3.065 1.00 0.00 C ATOM 704 CD2 LEU A 45 11.773 14.056 -2.903 1.00 0.00 C ATOM 0 H LEU A 45 8.466 11.203 -3.284 1.00 0.00 H new ATOM 0 HA LEU A 45 11.138 11.541 -2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.569 13.152 -2.045 1.00 0.00 H new ATOM 0 HB3 LEU A 45 9.932 13.515 -1.005 1.00 0.00 H new ATOM 0 HG LEU A 45 10.053 13.492 -4.033 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.081 15.949 -3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.563 15.259 -3.235 1.00 0.00 H new ATOM 0 HD13 LEU A 45 9.814 15.821 -2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.188 14.678 -3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.004 14.500 -1.935 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.209 13.059 -2.958 1.00 0.00 H new ATOM 716 N ASP A 46 8.496 10.329 -0.643 1.00 0.00 N ATOM 717 CA ASP A 46 8.007 9.658 0.556 1.00 0.00 C ATOM 718 C ASP A 46 8.121 8.143 0.416 1.00 0.00 C ATOM 719 O ASP A 46 7.407 7.393 1.082 1.00 0.00 O ATOM 720 CB ASP A 46 6.553 10.050 0.828 1.00 0.00 C ATOM 721 CG ASP A 46 6.432 11.422 1.461 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.584 12.427 0.735 1.00 0.00 O ATOM 723 OD2 ASP A 46 6.185 11.491 2.683 1.00 0.00 O ATOM 0 H ASP A 46 7.869 10.269 -1.445 1.00 0.00 H new ATOM 0 HA ASP A 46 8.624 9.974 1.397 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.994 10.034 -0.108 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.097 9.309 1.484 1.00 0.00 H new ATOM 728 N HIS A 47 9.022 7.701 -0.455 1.00 0.00 N ATOM 729 CA HIS A 47 9.229 6.275 -0.683 1.00 0.00 C ATOM 730 C HIS A 47 10.578 6.021 -1.348 1.00 0.00 C ATOM 731 O HIS A 47 10.949 6.705 -2.302 1.00 0.00 O ATOM 732 CB HIS A 47 8.105 5.707 -1.550 1.00 0.00 C ATOM 733 CG HIS A 47 8.391 5.771 -3.019 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.584 6.441 -3.914 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.403 5.245 -3.747 1.00 0.00 C ATOM 736 CE1 HIS A 47 8.086 6.323 -5.130 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.191 5.603 -5.056 1.00 0.00 N ATOM 0 H HIS A 47 9.620 8.309 -1.014 1.00 0.00 H new ATOM 0 HA HIS A 47 9.221 5.773 0.284 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.928 4.669 -1.267 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.186 6.255 -1.343 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.732 6.949 -3.674 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.224 4.654 -3.369 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.665 6.744 -6.031 1.00 0.00 H new ATOM 745 N ASP A 48 11.308 5.035 -0.838 1.00 0.00 N ATOM 746 CA ASP A 48 12.616 4.691 -1.383 1.00 0.00 C ATOM 747 C ASP A 48 12.514 4.345 -2.865 1.00 0.00 C ATOM 748 O ASP A 48 12.279 3.192 -3.229 1.00 0.00 O ATOM 749 CB ASP A 48 13.221 3.517 -0.612 1.00 0.00 C ATOM 750 CG ASP A 48 14.729 3.452 -0.744 1.00 0.00 C ATOM 751 OD1 ASP A 48 15.417 4.273 -0.101 1.00 0.00 O ATOM 752 OD2 ASP A 48 15.223 2.581 -1.490 1.00 0.00 O ATOM 0 H ASP A 48 11.016 4.460 -0.048 1.00 0.00 H new ATOM 0 HA ASP A 48 13.266 5.559 -1.276 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.955 3.603 0.442 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.787 2.585 -0.976 1.00 0.00 H new ATOM 757 N CYS A 49 12.689 5.350 -3.716 1.00 0.00 N ATOM 758 CA CYS A 49 12.615 5.153 -5.158 1.00 0.00 C ATOM 759 C CYS A 49 13.929 4.595 -5.699 1.00 0.00 C ATOM 760 O CYS A 49 15.001 5.139 -5.437 1.00 0.00 O ATOM 761 CB CYS A 49 12.282 6.472 -5.858 1.00 0.00 C ATOM 762 SG CYS A 49 11.748 6.281 -7.589 1.00 0.00 S ATOM 0 H CYS A 49 12.883 6.310 -3.431 1.00 0.00 H new ATOM 0 HA CYS A 49 11.823 4.432 -5.361 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.495 6.978 -5.300 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.159 7.118 -5.829 1.00 0.00 H new ATOM 0 HG CYS A 49 10.456 6.408 -7.661 1.00 0.00 H new ATOM 767 N SER A 50 13.836 3.507 -6.457 1.00 0.00 N ATOM 768 CA SER A 50 15.016 2.873 -7.032 1.00 0.00 C ATOM 769 C SER A 50 15.268 3.379 -8.450 1.00 0.00 C ATOM 770 O SER A 50 16.374 3.801 -8.783 1.00 0.00 O ATOM 771 CB SER A 50 14.851 1.352 -7.043 1.00 0.00 C ATOM 772 OG SER A 50 16.109 0.702 -6.996 1.00 0.00 O ATOM 0 H SER A 50 12.955 3.046 -6.687 1.00 0.00 H new ATOM 0 HA SER A 50 15.875 3.133 -6.413 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.246 1.043 -6.191 1.00 0.00 H new ATOM 0 HB3 SER A 50 14.314 1.048 -7.942 1.00 0.00 H new ATOM 0 HG SER A 50 15.976 -0.269 -7.002 1.00 0.00 H new ATOM 778 N GLY A 51 14.231 3.331 -9.281 1.00 0.00 N ATOM 779 CA GLY A 51 14.359 3.787 -10.653 1.00 0.00 C ATOM 780 C GLY A 51 15.056 2.773 -11.538 1.00 0.00 C ATOM 781 O GLY A 51 16.142 3.034 -12.054 1.00 0.00 O ATOM 0 H GLY A 51 13.305 2.985 -9.029 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.369 3.997 -11.057 1.00 0.00 H new ATOM 0 HA3 GLY A 51 14.916 4.724 -10.671 1.00 0.00 H new