USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 329 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 447 CYS SG : rot -121:sc= -0.15 USER MOD Set 1.2: A 452 CYS SG : rot -134:sc= 0.841 USER MOD Set 1.3: A 465 HIS : no HE2:sc= 0.875 K(o=-3.4,f=-18!) USER MOD Set 1.4: A 472 HIS : no HD1:sc= -0.387 K(o=-3.4,f=-8.1!) USER MOD Set 1.5: A 473 HIS : no HE2:sc= -4.56! C(o=-3.4!,f=-21!) USER MOD Set 2.1: A 435 CYS SG : rot -176:sc= -0.258! USER MOD Set 2.2: A 438 CYS SG : rot -13:sc= -1.75! USER MOD Set 2.3: A 457 CYS SG : rot -19:sc= -1.17! USER MOD Set 2.4: A 460 CYS SG : rot -176:sc= 0.327! USER MOD Single : A 436 HIS : no HD1:sc= -0.0876 X(o=-0.088,f=-0.088) USER MOD Single : A 439 SER OG : rot 180:sc= -0.0849 USER MOD Single : A 440 SER OG : rot 51:sc= 0.034 USER MOD Single : A 441 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 450 GLN : amide:sc= -1.6 X(o=-1.6,f=-1.6) USER MOD Single : A 454 LYS NZ :NH3+ -118:sc= 0.186 (180deg=-0.144) USER MOD Single : A 455 TYR OH : rot 180:sc= 0 USER MOD Single : A 459 SER OG : rot 180:sc= 0 USER MOD Single : A 462 HIS : no HD1:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 466 SER OG : rot -98:sc=0.000128 USER MOD Single : A 467 MET CE :methyl 160:sc= -0.056 (180deg=-0.462) USER MOD Single : A 474 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 434 9.648 -8.333 4.617 1.00 0.00 N ATOM 127 CA LEU A 434 8.412 -8.511 5.350 1.00 0.00 C ATOM 128 C LEU A 434 7.514 -7.290 5.142 1.00 0.00 C ATOM 129 O LEU A 434 8.012 -6.205 4.841 1.00 0.00 O ATOM 130 CB LEU A 434 8.794 -8.720 6.819 1.00 0.00 C ATOM 131 CG LEU A 434 7.653 -9.216 7.698 1.00 0.00 C ATOM 132 CD1 LEU A 434 7.050 -10.523 7.182 1.00 0.00 C ATOM 133 CD2 LEU A 434 8.197 -9.474 9.099 1.00 0.00 C ATOM 0 HA LEU A 434 7.845 -9.374 5.002 1.00 0.00 H new ATOM 0 HB2 LEU A 434 9.615 -9.435 6.871 1.00 0.00 H new ATOM 0 HB3 LEU A 434 9.166 -7.779 7.223 1.00 0.00 H new ATOM 0 HG LEU A 434 6.875 -8.452 7.693 1.00 0.00 H new ATOM 0 HD11 LEU A 434 6.241 -10.836 7.842 1.00 0.00 H new ATOM 0 HD12 LEU A 434 6.660 -10.371 6.176 1.00 0.00 H new ATOM 0 HD13 LEU A 434 7.819 -11.295 7.160 1.00 0.00 H new ATOM 0 HD21 LEU A 434 7.392 -9.830 9.742 1.00 0.00 H new ATOM 0 HD22 LEU A 434 8.983 -10.227 9.051 1.00 0.00 H new ATOM 0 HD23 LEU A 434 8.605 -8.549 9.507 1.00 0.00 H new ATOM 145 N CYS A 435 6.192 -7.448 5.296 1.00 0.00 N ATOM 146 CA CYS A 435 5.268 -6.334 5.131 1.00 0.00 C ATOM 147 C CYS A 435 5.621 -5.213 6.113 1.00 0.00 C ATOM 148 O CYS A 435 6.074 -5.479 7.226 1.00 0.00 O ATOM 149 CB CYS A 435 3.837 -6.847 5.304 1.00 0.00 C ATOM 150 SG CYS A 435 2.665 -5.509 4.983 1.00 0.00 S ATOM 0 H CYS A 435 5.747 -8.335 5.533 1.00 0.00 H new ATOM 0 HA CYS A 435 5.349 -5.909 4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 435 3.653 -7.676 4.621 1.00 0.00 H new ATOM 0 HB3 CYS A 435 3.698 -7.230 6.315 1.00 0.00 H new ATOM 0 HG CYS A 435 1.455 -5.930 5.203 1.00 0.00 H new ATOM 155 N HIS A 436 5.417 -3.958 5.702 1.00 0.00 N ATOM 156 CA HIS A 436 5.910 -2.804 6.439 1.00 0.00 C ATOM 157 C HIS A 436 4.908 -2.225 7.440 1.00 0.00 C ATOM 158 O HIS A 436 5.298 -1.416 8.283 1.00 0.00 O ATOM 159 CB HIS A 436 6.340 -1.746 5.422 1.00 0.00 C ATOM 160 CG HIS A 436 7.040 -0.566 6.045 1.00 0.00 C ATOM 161 ND1 HIS A 436 8.269 -0.613 6.708 1.00 0.00 N ATOM 162 CD2 HIS A 436 6.577 0.720 6.042 1.00 0.00 C ATOM 163 CE1 HIS A 436 8.514 0.648 7.096 1.00 0.00 C ATOM 164 NE2 HIS A 436 7.518 1.467 6.708 1.00 0.00 N ATOM 0 H HIS A 436 4.907 -3.720 4.851 1.00 0.00 H new ATOM 0 HA HIS A 436 6.751 -3.131 7.050 1.00 0.00 H new ATOM 0 HB2 HIS A 436 7.002 -2.206 4.688 1.00 0.00 H new ATOM 0 HB3 HIS A 436 5.461 -1.394 4.882 1.00 0.00 H new ATOM 0 HD2 HIS A 436 5.657 1.077 5.604 1.00 0.00 H new ATOM 0 HE1 HIS A 436 9.390 0.963 7.644 1.00 0.00 H new ATOM 0 HE2 HIS A 436 7.470 2.471 6.879 1.00 0.00 H new ATOM 172 N ILE A 437 3.633 -2.619 7.374 1.00 0.00 N ATOM 173 CA ILE A 437 2.612 -2.046 8.251 1.00 0.00 C ATOM 174 C ILE A 437 2.039 -3.087 9.210 1.00 0.00 C ATOM 175 O ILE A 437 1.576 -2.734 10.295 1.00 0.00 O ATOM 176 CB ILE A 437 1.492 -1.451 7.392 1.00 0.00 C ATOM 177 CG1 ILE A 437 2.014 -0.441 6.367 1.00 0.00 C ATOM 178 CG2 ILE A 437 0.430 -0.790 8.274 1.00 0.00 C ATOM 179 CD1 ILE A 437 2.699 0.770 7.003 1.00 0.00 C ATOM 0 H ILE A 437 3.286 -3.327 6.727 1.00 0.00 H new ATOM 0 HA ILE A 437 3.076 -1.267 8.856 1.00 0.00 H new ATOM 0 HB ILE A 437 1.046 -2.279 6.841 1.00 0.00 H new ATOM 0 HG12 ILE A 437 2.719 -0.940 5.702 1.00 0.00 H new ATOM 0 HG13 ILE A 437 1.183 -0.097 5.751 1.00 0.00 H new ATOM 0 HG21 ILE A 437 -0.357 -0.373 7.645 1.00 0.00 H new ATOM 0 HG22 ILE A 437 0.002 -1.533 8.947 1.00 0.00 H new ATOM 0 HG23 ILE A 437 0.888 0.008 8.859 1.00 0.00 H new ATOM 0 HD11 ILE A 437 3.045 1.445 6.220 1.00 0.00 H new ATOM 0 HD12 ILE A 437 1.991 1.293 7.646 1.00 0.00 H new ATOM 0 HD13 ILE A 437 3.550 0.436 7.597 1.00 0.00 H new ATOM 191 N CYS A 438 2.069 -4.362 8.821 1.00 0.00 N ATOM 192 CA CYS A 438 1.482 -5.430 9.611 1.00 0.00 C ATOM 193 C CYS A 438 2.455 -6.591 9.812 1.00 0.00 C ATOM 194 O CYS A 438 2.288 -7.349 10.768 1.00 0.00 O ATOM 195 CB CYS A 438 0.201 -5.898 8.918 1.00 0.00 C ATOM 196 SG CYS A 438 0.506 -6.147 7.146 1.00 0.00 S ATOM 0 H CYS A 438 2.501 -4.677 7.952 1.00 0.00 H new ATOM 0 HA CYS A 438 1.248 -5.050 10.606 1.00 0.00 H new ATOM 0 HB2 CYS A 438 -0.147 -6.827 9.369 1.00 0.00 H new ATOM 0 HB3 CYS A 438 -0.589 -5.160 9.059 1.00 0.00 H new ATOM 0 HG CYS A 438 1.649 -5.618 6.824 1.00 0.00 H new ATOM 201 N SER A 439 3.458 -6.734 8.933 1.00 0.00 N ATOM 202 CA SER A 439 4.466 -7.789 8.986 1.00 0.00 C ATOM 203 C SER A 439 3.879 -9.180 9.250 1.00 0.00 C ATOM 204 O SER A 439 4.567 -10.052 9.779 1.00 0.00 O ATOM 205 CB SER A 439 5.612 -7.429 9.940 1.00 0.00 C ATOM 206 OG SER A 439 5.137 -6.852 11.142 1.00 0.00 O ATOM 0 H SER A 439 3.589 -6.098 8.146 1.00 0.00 H new ATOM 0 HA SER A 439 4.896 -7.855 7.987 1.00 0.00 H new ATOM 0 HB2 SER A 439 6.188 -8.325 10.170 1.00 0.00 H new ATOM 0 HB3 SER A 439 6.290 -6.733 9.446 1.00 0.00 H new ATOM 0 HG SER A 439 5.896 -6.638 11.724 1.00 0.00 H new ATOM 212 N SER A 440 2.611 -9.396 8.888 1.00 0.00 N ATOM 213 CA SER A 440 1.947 -10.678 9.082 1.00 0.00 C ATOM 214 C SER A 440 2.274 -11.649 7.952 1.00 0.00 C ATOM 215 O SER A 440 1.987 -12.842 8.065 1.00 0.00 O ATOM 216 CB SER A 440 0.441 -10.444 9.169 1.00 0.00 C ATOM 217 OG SER A 440 0.120 -9.747 10.356 1.00 0.00 O ATOM 0 H SER A 440 2.021 -8.686 8.454 1.00 0.00 H new ATOM 0 HA SER A 440 2.306 -11.128 10.008 1.00 0.00 H new ATOM 0 HB2 SER A 440 0.104 -9.875 8.303 1.00 0.00 H new ATOM 0 HB3 SER A 440 -0.084 -11.399 9.147 1.00 0.00 H new ATOM 0 HG SER A 440 0.683 -8.948 10.429 1.00 0.00 H new ATOM 223 N GLN A 441 2.867 -11.153 6.864 1.00 0.00 N ATOM 224 CA GLN A 441 3.265 -11.968 5.728 1.00 0.00 C ATOM 225 C GLN A 441 4.356 -11.255 4.929 1.00 0.00 C ATOM 226 O GLN A 441 4.475 -10.033 5.012 1.00 0.00 O ATOM 227 CB GLN A 441 2.051 -12.230 4.827 1.00 0.00 C ATOM 228 CG GLN A 441 1.393 -10.934 4.341 1.00 0.00 C ATOM 229 CD GLN A 441 0.203 -11.240 3.443 1.00 0.00 C ATOM 230 OE1 GLN A 441 0.302 -11.155 2.221 1.00 0.00 O ATOM 231 NE2 GLN A 441 -0.933 -11.598 4.037 1.00 0.00 N ATOM 0 H GLN A 441 3.084 -10.163 6.752 1.00 0.00 H new ATOM 0 HA GLN A 441 3.655 -12.918 6.092 1.00 0.00 H new ATOM 0 HB2 GLN A 441 2.362 -12.821 3.966 1.00 0.00 H new ATOM 0 HB3 GLN A 441 1.318 -12.824 5.373 1.00 0.00 H new ATOM 0 HG2 GLN A 441 1.067 -10.343 5.197 1.00 0.00 H new ATOM 0 HG3 GLN A 441 2.121 -10.332 3.797 1.00 0.00 H new ATOM 0 HE21 GLN A 441 -0.980 -11.658 5.054 1.00 0.00 H new ATOM 0 HE22 GLN A 441 -1.757 -11.812 3.475 1.00 0.00 H new ATOM 240 N PRO A 442 5.154 -12.000 4.153 1.00 0.00 N ATOM 241 CA PRO A 442 6.085 -11.414 3.206 1.00 0.00 C ATOM 242 C PRO A 442 5.262 -10.743 2.110 1.00 0.00 C ATOM 243 O PRO A 442 4.679 -11.420 1.260 1.00 0.00 O ATOM 244 CB PRO A 442 6.918 -12.585 2.684 1.00 0.00 C ATOM 245 CG PRO A 442 5.978 -13.780 2.831 1.00 0.00 C ATOM 246 CD PRO A 442 5.201 -13.449 4.104 1.00 0.00 C ATOM 0 HA PRO A 442 6.745 -10.656 3.629 1.00 0.00 H new ATOM 0 HB2 PRO A 442 7.218 -12.434 1.647 1.00 0.00 H new ATOM 0 HB3 PRO A 442 7.831 -12.718 3.264 1.00 0.00 H new ATOM 0 HG2 PRO A 442 5.318 -13.883 1.970 1.00 0.00 H new ATOM 0 HG3 PRO A 442 6.527 -14.717 2.925 1.00 0.00 H new ATOM 0 HD2 PRO A 442 4.198 -13.875 4.076 1.00 0.00 H new ATOM 0 HD3 PRO A 442 5.696 -13.857 4.985 1.00 0.00 H new ATOM 254 N GLY A 443 5.217 -9.411 2.129 1.00 0.00 N ATOM 255 CA GLY A 443 4.402 -8.637 1.203 1.00 0.00 C ATOM 256 C GLY A 443 4.628 -9.057 -0.249 1.00 0.00 C ATOM 257 O GLY A 443 5.754 -8.976 -0.742 1.00 0.00 O ATOM 0 H GLY A 443 5.746 -8.841 2.789 1.00 0.00 H new ATOM 0 HA2 GLY A 443 3.349 -8.761 1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 443 4.634 -7.578 1.314 1.00 0.00 H new ATOM 261 N PRO A 444 3.571 -9.506 -0.941 1.00 0.00 N ATOM 262 CA PRO A 444 3.629 -9.931 -2.328 1.00 0.00 C ATOM 263 C PRO A 444 3.687 -8.730 -3.274 1.00 0.00 C ATOM 264 O PRO A 444 3.883 -8.909 -4.473 1.00 0.00 O ATOM 265 CB PRO A 444 2.340 -10.726 -2.540 1.00 0.00 C ATOM 266 CG PRO A 444 1.357 -10.009 -1.619 1.00 0.00 C ATOM 267 CD PRO A 444 2.223 -9.650 -0.419 1.00 0.00 C ATOM 0 HA PRO A 444 4.522 -10.520 -2.538 1.00 0.00 H new ATOM 0 HB2 PRO A 444 2.014 -10.702 -3.580 1.00 0.00 H new ATOM 0 HB3 PRO A 444 2.460 -11.775 -2.268 1.00 0.00 H new ATOM 0 HG2 PRO A 444 0.932 -9.123 -2.091 1.00 0.00 H new ATOM 0 HG3 PRO A 444 0.523 -10.652 -1.338 1.00 0.00 H new ATOM 0 HD2 PRO A 444 1.882 -8.726 0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 444 2.179 -10.428 0.343 1.00 0.00 H new ATOM 275 N PHE A 445 3.520 -7.514 -2.740 1.00 0.00 N ATOM 276 CA PHE A 445 3.528 -6.295 -3.537 1.00 0.00 C ATOM 277 C PHE A 445 4.529 -5.279 -2.992 1.00 0.00 C ATOM 278 O PHE A 445 4.922 -5.332 -1.826 1.00 0.00 O ATOM 279 CB PHE A 445 2.123 -5.688 -3.571 1.00 0.00 C ATOM 280 CG PHE A 445 1.057 -6.611 -4.112 1.00 0.00 C ATOM 281 CD1 PHE A 445 1.144 -7.096 -5.426 1.00 0.00 C ATOM 282 CD2 PHE A 445 -0.026 -6.984 -3.299 1.00 0.00 C ATOM 283 CE1 PHE A 445 0.155 -7.951 -5.925 1.00 0.00 C ATOM 284 CE2 PHE A 445 -1.015 -7.844 -3.800 1.00 0.00 C ATOM 285 CZ PHE A 445 -0.923 -8.328 -5.112 1.00 0.00 C ATOM 0 H PHE A 445 3.376 -7.354 -1.743 1.00 0.00 H new ATOM 0 HA PHE A 445 3.836 -6.553 -4.550 1.00 0.00 H new ATOM 0 HB2 PHE A 445 1.846 -5.386 -2.561 1.00 0.00 H new ATOM 0 HB3 PHE A 445 2.146 -4.784 -4.179 1.00 0.00 H new ATOM 0 HD1 PHE A 445 1.975 -6.809 -6.053 1.00 0.00 H new ATOM 0 HD2 PHE A 445 -0.097 -6.609 -2.289 1.00 0.00 H new ATOM 0 HE1 PHE A 445 0.222 -8.321 -6.937 1.00 0.00 H new ATOM 0 HE2 PHE A 445 -1.847 -8.133 -3.175 1.00 0.00 H new ATOM 0 HZ PHE A 445 -1.683 -8.992 -5.497 1.00 0.00 H new ATOM 295 N PHE A 446 4.928 -4.343 -3.855 1.00 0.00 N ATOM 296 CA PHE A 446 5.822 -3.251 -3.515 1.00 0.00 C ATOM 297 C PHE A 446 5.300 -1.979 -4.179 1.00 0.00 C ATOM 298 O PHE A 446 4.612 -2.055 -5.197 1.00 0.00 O ATOM 299 CB PHE A 446 7.238 -3.594 -3.989 1.00 0.00 C ATOM 300 CG PHE A 446 8.285 -2.557 -3.644 1.00 0.00 C ATOM 301 CD1 PHE A 446 8.529 -1.485 -4.516 1.00 0.00 C ATOM 302 CD2 PHE A 446 9.022 -2.670 -2.457 1.00 0.00 C ATOM 303 CE1 PHE A 446 9.513 -0.533 -4.202 1.00 0.00 C ATOM 304 CE2 PHE A 446 10.000 -1.718 -2.140 1.00 0.00 C ATOM 305 CZ PHE A 446 10.246 -0.650 -3.012 1.00 0.00 C ATOM 0 H PHE A 446 4.628 -4.329 -4.830 1.00 0.00 H new ATOM 0 HA PHE A 446 5.859 -3.093 -2.437 1.00 0.00 H new ATOM 0 HB2 PHE A 446 7.532 -4.548 -3.552 1.00 0.00 H new ATOM 0 HB3 PHE A 446 7.222 -3.730 -5.070 1.00 0.00 H new ATOM 0 HD1 PHE A 446 7.960 -1.392 -5.429 1.00 0.00 H new ATOM 0 HD2 PHE A 446 8.835 -3.494 -1.784 1.00 0.00 H new ATOM 0 HE1 PHE A 446 9.705 0.288 -4.876 1.00 0.00 H new ATOM 0 HE2 PHE A 446 10.564 -1.808 -1.223 1.00 0.00 H new ATOM 0 HZ PHE A 446 11.000 0.084 -2.768 1.00 0.00 H new ATOM 315 N CYS A 447 5.624 -0.819 -3.604 1.00 0.00 N ATOM 316 CA CYS A 447 5.159 0.465 -4.098 1.00 0.00 C ATOM 317 C CYS A 447 6.337 1.424 -4.210 1.00 0.00 C ATOM 318 O CYS A 447 7.131 1.557 -3.279 1.00 0.00 O ATOM 319 CB CYS A 447 4.054 0.969 -3.169 1.00 0.00 C ATOM 320 SG CYS A 447 3.343 2.505 -3.814 1.00 0.00 S ATOM 0 H CYS A 447 6.220 -0.751 -2.779 1.00 0.00 H new ATOM 0 HA CYS A 447 4.735 0.379 -5.098 1.00 0.00 H new ATOM 0 HB2 CYS A 447 3.276 0.212 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 447 4.458 1.138 -2.171 1.00 0.00 H new ATOM 0 HG CYS A 447 3.488 3.452 -2.936 1.00 0.00 H new ATOM 325 N ARG A 448 6.449 2.092 -5.363 1.00 0.00 N ATOM 326 CA ARG A 448 7.585 2.945 -5.681 1.00 0.00 C ATOM 327 C ARG A 448 7.186 4.416 -5.653 1.00 0.00 C ATOM 328 O ARG A 448 6.899 5.010 -6.692 1.00 0.00 O ATOM 329 CB ARG A 448 8.155 2.513 -7.035 1.00 0.00 C ATOM 330 CG ARG A 448 9.478 3.229 -7.326 1.00 0.00 C ATOM 331 CD ARG A 448 10.035 2.757 -8.668 1.00 0.00 C ATOM 332 NE ARG A 448 11.313 3.413 -8.971 1.00 0.00 N ATOM 333 CZ ARG A 448 12.033 3.182 -10.073 1.00 0.00 C ATOM 334 NH1 ARG A 448 11.611 2.311 -10.987 1.00 0.00 N ATOM 335 NH2 ARG A 448 13.181 3.826 -10.263 1.00 0.00 N ATOM 0 H ARG A 448 5.747 2.052 -6.102 1.00 0.00 H new ATOM 0 HA ARG A 448 8.365 2.832 -4.928 1.00 0.00 H new ATOM 0 HB2 ARG A 448 8.312 1.434 -7.040 1.00 0.00 H new ATOM 0 HB3 ARG A 448 7.436 2.734 -7.824 1.00 0.00 H new ATOM 0 HG2 ARG A 448 9.322 4.308 -7.345 1.00 0.00 H new ATOM 0 HG3 ARG A 448 10.196 3.025 -6.531 1.00 0.00 H new ATOM 0 HD2 ARG A 448 10.174 1.676 -8.648 1.00 0.00 H new ATOM 0 HD3 ARG A 448 9.316 2.971 -9.459 1.00 0.00 H new ATOM 0 HE ARG A 448 11.675 4.088 -8.297 1.00 0.00 H new ATOM 0 HH11 ARG A 448 10.731 1.813 -10.849 1.00 0.00 H new ATOM 0 HH12 ARG A 448 12.167 2.141 -11.825 1.00 0.00 H new ATOM 0 HH21 ARG A 448 13.511 4.496 -9.568 1.00 0.00 H new ATOM 0 HH22 ARG A 448 13.731 3.650 -11.104 1.00 0.00 H new ATOM 349 N ASP A 449 7.169 4.993 -4.451 1.00 0.00 N ATOM 350 CA ASP A 449 6.912 6.416 -4.253 1.00 0.00 C ATOM 351 C ASP A 449 7.867 7.011 -3.222 1.00 0.00 C ATOM 352 O ASP A 449 8.643 6.291 -2.594 1.00 0.00 O ATOM 353 CB ASP A 449 5.469 6.619 -3.804 1.00 0.00 C ATOM 354 CG ASP A 449 5.003 8.046 -4.083 1.00 0.00 C ATOM 355 OD1 ASP A 449 4.567 8.302 -5.230 1.00 0.00 O ATOM 356 OD2 ASP A 449 5.086 8.875 -3.152 1.00 0.00 O ATOM 0 H ASP A 449 7.334 4.482 -3.584 1.00 0.00 H new ATOM 0 HA ASP A 449 7.076 6.929 -5.200 1.00 0.00 H new ATOM 0 HB2 ASP A 449 4.821 5.913 -4.323 1.00 0.00 H new ATOM 0 HB3 ASP A 449 5.383 6.407 -2.738 1.00 0.00 H new ATOM 361 N GLN A 450 7.808 8.331 -3.044 1.00 0.00 N ATOM 362 CA GLN A 450 8.641 9.046 -2.087 1.00 0.00 C ATOM 363 C GLN A 450 8.181 8.775 -0.653 1.00 0.00 C ATOM 364 O GLN A 450 8.902 9.096 0.291 1.00 0.00 O ATOM 365 CB GLN A 450 8.576 10.551 -2.368 1.00 0.00 C ATOM 366 CG GLN A 450 9.219 10.942 -3.701 1.00 0.00 C ATOM 367 CD GLN A 450 8.450 10.412 -4.905 1.00 0.00 C ATOM 368 OE1 GLN A 450 8.919 9.518 -5.607 1.00 0.00 O ATOM 369 NE2 GLN A 450 7.262 10.952 -5.155 1.00 0.00 N ATOM 0 H GLN A 450 7.174 8.936 -3.566 1.00 0.00 H new ATOM 0 HA GLN A 450 9.667 8.694 -2.195 1.00 0.00 H new ATOM 0 HB2 GLN A 450 7.534 10.870 -2.367 1.00 0.00 H new ATOM 0 HB3 GLN A 450 9.074 11.087 -1.560 1.00 0.00 H new ATOM 0 HG2 GLN A 450 9.281 12.028 -3.765 1.00 0.00 H new ATOM 0 HG3 GLN A 450 10.240 10.562 -3.732 1.00 0.00 H new ATOM 0 HE21 GLN A 450 6.901 11.692 -4.553 1.00 0.00 H new ATOM 0 HE22 GLN A 450 6.711 10.626 -5.949 1.00 0.00 H new ATOM 378 N VAL A 451 6.988 8.193 -0.482 1.00 0.00 N ATOM 379 CA VAL A 451 6.444 7.885 0.835 1.00 0.00 C ATOM 380 C VAL A 451 6.185 6.390 1.003 1.00 0.00 C ATOM 381 O VAL A 451 5.979 5.933 2.128 1.00 0.00 O ATOM 382 CB VAL A 451 5.179 8.711 1.100 1.00 0.00 C ATOM 383 CG1 VAL A 451 5.464 10.203 0.911 1.00 0.00 C ATOM 384 CG2 VAL A 451 4.034 8.300 0.173 1.00 0.00 C ATOM 0 H VAL A 451 6.378 7.925 -1.254 1.00 0.00 H new ATOM 0 HA VAL A 451 7.190 8.161 1.580 1.00 0.00 H new ATOM 0 HB VAL A 451 4.879 8.520 2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 451 4.556 10.774 1.103 1.00 0.00 H new ATOM 0 HG12 VAL A 451 6.243 10.516 1.606 1.00 0.00 H new ATOM 0 HG13 VAL A 451 5.797 10.383 -0.111 1.00 0.00 H new ATOM 0 HG21 VAL A 451 3.155 8.907 0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 451 4.333 8.452 -0.864 1.00 0.00 H new ATOM 0 HG23 VAL A 451 3.797 7.248 0.332 1.00 0.00 H new ATOM 394 N CYS A 452 6.194 5.626 -0.098 1.00 0.00 N ATOM 395 CA CYS A 452 6.056 4.182 -0.036 1.00 0.00 C ATOM 396 C CYS A 452 7.445 3.540 0.053 1.00 0.00 C ATOM 397 O CYS A 452 8.019 3.467 1.136 1.00 0.00 O ATOM 398 CB CYS A 452 5.249 3.678 -1.232 1.00 0.00 C ATOM 399 SG CYS A 452 3.562 4.334 -1.160 1.00 0.00 S ATOM 0 H CYS A 452 6.297 5.996 -1.043 1.00 0.00 H new ATOM 0 HA CYS A 452 5.504 3.895 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 452 5.729 3.986 -2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 452 5.225 2.588 -1.232 1.00 0.00 H new ATOM 0 HG CYS A 452 2.714 3.380 -1.407 1.00 0.00 H new ATOM 404 N PHE A 453 7.976 3.081 -1.086 1.00 0.00 N ATOM 405 CA PHE A 453 9.296 2.472 -1.197 1.00 0.00 C ATOM 406 C PHE A 453 9.489 1.291 -0.241 1.00 0.00 C ATOM 407 O PHE A 453 10.595 1.047 0.243 1.00 0.00 O ATOM 408 CB PHE A 453 10.376 3.550 -1.070 1.00 0.00 C ATOM 409 CG PHE A 453 11.753 3.107 -1.510 1.00 0.00 C ATOM 410 CD1 PHE A 453 11.974 2.727 -2.839 1.00 0.00 C ATOM 411 CD2 PHE A 453 12.810 3.079 -0.589 1.00 0.00 C ATOM 412 CE1 PHE A 453 13.251 2.310 -3.250 1.00 0.00 C ATOM 413 CE2 PHE A 453 14.086 2.662 -0.998 1.00 0.00 C ATOM 414 CZ PHE A 453 14.304 2.274 -2.327 1.00 0.00 C ATOM 0 H PHE A 453 7.482 3.127 -1.977 1.00 0.00 H new ATOM 0 HA PHE A 453 9.390 2.028 -2.188 1.00 0.00 H new ATOM 0 HB2 PHE A 453 10.080 4.416 -1.662 1.00 0.00 H new ATOM 0 HB3 PHE A 453 10.427 3.876 -0.031 1.00 0.00 H new ATOM 0 HD1 PHE A 453 11.161 2.754 -3.550 1.00 0.00 H new ATOM 0 HD2 PHE A 453 12.642 3.378 0.435 1.00 0.00 H new ATOM 0 HE1 PHE A 453 13.421 2.018 -4.276 1.00 0.00 H new ATOM 0 HE2 PHE A 453 14.900 2.640 -0.289 1.00 0.00 H new ATOM 0 HZ PHE A 453 15.285 1.947 -2.640 1.00 0.00 H new ATOM 424 N LYS A 454 8.410 0.554 0.037 1.00 0.00 N ATOM 425 CA LYS A 454 8.425 -0.587 0.941 1.00 0.00 C ATOM 426 C LYS A 454 7.494 -1.687 0.430 1.00 0.00 C ATOM 427 O LYS A 454 6.706 -1.471 -0.488 1.00 0.00 O ATOM 428 CB LYS A 454 7.987 -0.139 2.341 1.00 0.00 C ATOM 429 CG LYS A 454 9.051 0.692 3.062 1.00 0.00 C ATOM 430 CD LYS A 454 10.241 -0.182 3.475 1.00 0.00 C ATOM 431 CE LYS A 454 11.345 0.674 4.095 1.00 0.00 C ATOM 432 NZ LYS A 454 12.014 1.500 3.073 1.00 0.00 N ATOM 0 H LYS A 454 7.492 0.740 -0.367 1.00 0.00 H new ATOM 0 HA LYS A 454 9.438 -0.986 0.988 1.00 0.00 H new ATOM 0 HB2 LYS A 454 7.071 0.446 2.259 1.00 0.00 H new ATOM 0 HB3 LYS A 454 7.752 -1.018 2.941 1.00 0.00 H new ATOM 0 HG2 LYS A 454 9.394 1.496 2.410 1.00 0.00 H new ATOM 0 HG3 LYS A 454 8.616 1.161 3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 454 9.914 -0.937 4.190 1.00 0.00 H new ATOM 0 HD3 LYS A 454 10.629 -0.712 2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 454 10.921 1.317 4.866 1.00 0.00 H new ATOM 0 HE3 LYS A 454 12.077 0.031 4.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 454 13.018 1.236 3.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 454 11.562 1.343 2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 454 11.934 2.504 3.332 1.00 0.00 H new ATOM 446 N TYR A 455 7.595 -2.873 1.037 1.00 0.00 N ATOM 447 CA TYR A 455 6.726 -3.997 0.716 1.00 0.00 C ATOM 448 C TYR A 455 5.427 -3.898 1.510 1.00 0.00 C ATOM 449 O TYR A 455 5.413 -3.371 2.623 1.00 0.00 O ATOM 450 CB TYR A 455 7.436 -5.322 0.999 1.00 0.00 C ATOM 451 CG TYR A 455 8.616 -5.581 0.092 1.00 0.00 C ATOM 452 CD1 TYR A 455 8.407 -6.164 -1.164 1.00 0.00 C ATOM 453 CD2 TYR A 455 9.914 -5.241 0.507 1.00 0.00 C ATOM 454 CE1 TYR A 455 9.491 -6.398 -2.021 1.00 0.00 C ATOM 455 CE2 TYR A 455 11.002 -5.467 -0.347 1.00 0.00 C ATOM 456 CZ TYR A 455 10.793 -6.047 -1.615 1.00 0.00 C ATOM 457 OH TYR A 455 11.849 -6.268 -2.448 1.00 0.00 O ATOM 0 H TYR A 455 8.282 -3.076 1.763 1.00 0.00 H new ATOM 0 HA TYR A 455 6.486 -3.963 -0.347 1.00 0.00 H new ATOM 0 HB2 TYR A 455 7.776 -5.329 2.035 1.00 0.00 H new ATOM 0 HB3 TYR A 455 6.721 -6.138 0.893 1.00 0.00 H new ATOM 0 HD1 TYR A 455 7.408 -6.434 -1.473 1.00 0.00 H new ATOM 0 HD2 TYR A 455 10.073 -4.806 1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 455 9.328 -6.846 -2.990 1.00 0.00 H new ATOM 0 HE2 TYR A 455 12.000 -5.197 -0.034 1.00 0.00 H new ATOM 0 HH TYR A 455 12.675 -5.968 -2.015 1.00 0.00 H new ATOM 467 N PHE A 456 4.340 -4.411 0.932 1.00 0.00 N ATOM 468 CA PHE A 456 3.024 -4.375 1.553 1.00 0.00 C ATOM 469 C PHE A 456 2.209 -5.600 1.150 1.00 0.00 C ATOM 470 O PHE A 456 2.602 -6.357 0.261 1.00 0.00 O ATOM 471 CB PHE A 456 2.273 -3.113 1.107 1.00 0.00 C ATOM 472 CG PHE A 456 2.949 -1.799 1.440 1.00 0.00 C ATOM 473 CD1 PHE A 456 2.790 -1.230 2.712 1.00 0.00 C ATOM 474 CD2 PHE A 456 3.724 -1.142 0.472 1.00 0.00 C ATOM 475 CE1 PHE A 456 3.398 -0.006 3.013 1.00 0.00 C ATOM 476 CE2 PHE A 456 4.333 0.081 0.775 1.00 0.00 C ATOM 477 CZ PHE A 456 4.168 0.652 2.043 1.00 0.00 C ATOM 0 H PHE A 456 4.352 -4.863 0.018 1.00 0.00 H new ATOM 0 HA PHE A 456 3.156 -4.369 2.635 1.00 0.00 H new ATOM 0 HB2 PHE A 456 2.125 -3.162 0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 456 1.284 -3.119 1.565 1.00 0.00 H new ATOM 0 HD1 PHE A 456 2.198 -1.737 3.460 1.00 0.00 H new ATOM 0 HD2 PHE A 456 3.850 -1.580 -0.507 1.00 0.00 H new ATOM 0 HE1 PHE A 456 3.274 0.432 3.992 1.00 0.00 H new ATOM 0 HE2 PHE A 456 4.931 0.585 0.030 1.00 0.00 H new ATOM 0 HZ PHE A 456 4.634 1.599 2.274 1.00 0.00 H new ATOM 487 N CYS A 457 1.067 -5.779 1.815 1.00 0.00 N ATOM 488 CA CYS A 457 0.105 -6.822 1.505 1.00 0.00 C ATOM 489 C CYS A 457 -1.233 -6.169 1.175 1.00 0.00 C ATOM 490 O CYS A 457 -1.382 -4.955 1.314 1.00 0.00 O ATOM 491 CB CYS A 457 0.029 -7.820 2.664 1.00 0.00 C ATOM 492 SG CYS A 457 -0.383 -6.972 4.208 1.00 0.00 S ATOM 0 H CYS A 457 0.785 -5.189 2.598 1.00 0.00 H new ATOM 0 HA CYS A 457 0.412 -7.396 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 457 -0.722 -8.580 2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 457 0.983 -8.336 2.770 1.00 0.00 H new ATOM 0 HG CYS A 457 -0.126 -5.703 4.088 1.00 0.00 H new ATOM 497 N ARG A 458 -2.219 -6.956 0.731 1.00 0.00 N ATOM 498 CA ARG A 458 -3.471 -6.410 0.216 1.00 0.00 C ATOM 499 C ARG A 458 -4.166 -5.521 1.252 1.00 0.00 C ATOM 500 O ARG A 458 -4.744 -4.497 0.895 1.00 0.00 O ATOM 501 CB ARG A 458 -4.378 -7.572 -0.189 1.00 0.00 C ATOM 502 CG ARG A 458 -5.687 -7.128 -0.859 1.00 0.00 C ATOM 503 CD ARG A 458 -5.487 -6.692 -2.314 1.00 0.00 C ATOM 504 NE ARG A 458 -4.756 -5.425 -2.430 1.00 0.00 N ATOM 505 CZ ARG A 458 -4.022 -5.082 -3.496 1.00 0.00 C ATOM 506 NH1 ARG A 458 -3.923 -5.892 -4.544 1.00 0.00 N ATOM 507 NH2 ARG A 458 -3.381 -3.917 -3.516 1.00 0.00 N ATOM 0 H ARG A 458 -2.170 -7.975 0.720 1.00 0.00 H new ATOM 0 HA ARG A 458 -3.257 -5.783 -0.649 1.00 0.00 H new ATOM 0 HB2 ARG A 458 -3.834 -8.225 -0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 458 -4.615 -8.162 0.696 1.00 0.00 H new ATOM 0 HG2 ARG A 458 -6.404 -7.948 -0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 458 -6.119 -6.303 -0.293 1.00 0.00 H new ATOM 0 HD2 ARG A 458 -4.945 -7.470 -2.851 1.00 0.00 H new ATOM 0 HD3 ARG A 458 -6.460 -6.591 -2.796 1.00 0.00 H new ATOM 0 HE ARG A 458 -4.810 -4.767 -1.653 1.00 0.00 H new ATOM 0 HH11 ARG A 458 -4.410 -6.788 -4.544 1.00 0.00 H new ATOM 0 HH12 ARG A 458 -3.360 -5.618 -5.349 1.00 0.00 H new ATOM 0 HH21 ARG A 458 -3.448 -3.284 -2.719 1.00 0.00 H new ATOM 0 HH22 ARG A 458 -2.822 -3.656 -4.328 1.00 0.00 H new ATOM 521 N SER A 459 -4.108 -5.910 2.527 1.00 0.00 N ATOM 522 CA SER A 459 -4.810 -5.209 3.586 1.00 0.00 C ATOM 523 C SER A 459 -4.207 -3.833 3.850 1.00 0.00 C ATOM 524 O SER A 459 -4.929 -2.835 3.866 1.00 0.00 O ATOM 525 CB SER A 459 -4.742 -6.047 4.859 1.00 0.00 C ATOM 526 OG SER A 459 -5.470 -7.246 4.691 1.00 0.00 O ATOM 0 H SER A 459 -3.573 -6.718 2.846 1.00 0.00 H new ATOM 0 HA SER A 459 -5.844 -5.063 3.275 1.00 0.00 H new ATOM 0 HB2 SER A 459 -3.703 -6.274 5.099 1.00 0.00 H new ATOM 0 HB3 SER A 459 -5.147 -5.481 5.698 1.00 0.00 H new ATOM 0 HG SER A 459 -5.419 -7.778 5.513 1.00 0.00 H new ATOM 532 N CYS A 460 -2.889 -3.768 4.055 1.00 0.00 N ATOM 533 CA CYS A 460 -2.249 -2.517 4.408 1.00 0.00 C ATOM 534 C CYS A 460 -1.927 -1.678 3.171 1.00 0.00 C ATOM 535 O CYS A 460 -1.625 -0.490 3.295 1.00 0.00 O ATOM 536 CB CYS A 460 -1.037 -2.805 5.285 1.00 0.00 C ATOM 537 SG CYS A 460 0.104 -3.912 4.429 1.00 0.00 S ATOM 0 H CYS A 460 -2.256 -4.565 3.981 1.00 0.00 H new ATOM 0 HA CYS A 460 -2.937 -1.903 4.989 1.00 0.00 H new ATOM 0 HB2 CYS A 460 -0.531 -1.873 5.536 1.00 0.00 H new ATOM 0 HB3 CYS A 460 -1.358 -3.257 6.224 1.00 0.00 H new ATOM 0 HG CYS A 460 1.092 -4.212 5.219 1.00 0.00 H new ATOM 542 N TRP A 461 -1.991 -2.276 1.977 1.00 0.00 N ATOM 543 CA TRP A 461 -1.910 -1.493 0.760 1.00 0.00 C ATOM 544 C TRP A 461 -3.112 -0.563 0.701 1.00 0.00 C ATOM 545 O TRP A 461 -2.978 0.598 0.323 1.00 0.00 O ATOM 546 CB TRP A 461 -1.911 -2.411 -0.467 1.00 0.00 C ATOM 547 CG TRP A 461 -1.873 -1.669 -1.767 1.00 0.00 C ATOM 548 CD1 TRP A 461 -2.914 -1.030 -2.346 1.00 0.00 C ATOM 549 CD2 TRP A 461 -0.738 -1.466 -2.664 1.00 0.00 C ATOM 550 NE1 TRP A 461 -2.502 -0.432 -3.520 1.00 0.00 N ATOM 551 CE2 TRP A 461 -1.159 -0.646 -3.750 1.00 0.00 C ATOM 552 CE3 TRP A 461 0.606 -1.876 -2.650 1.00 0.00 C ATOM 553 CZ2 TRP A 461 -0.277 -0.221 -4.752 1.00 0.00 C ATOM 554 CZ3 TRP A 461 1.493 -1.475 -3.659 1.00 0.00 C ATOM 555 CH2 TRP A 461 1.060 -0.641 -4.700 1.00 0.00 C ATOM 0 H TRP A 461 -2.097 -3.281 1.837 1.00 0.00 H new ATOM 0 HA TRP A 461 -0.985 -0.916 0.760 1.00 0.00 H new ATOM 0 HB2 TRP A 461 -1.050 -3.078 -0.413 1.00 0.00 H new ATOM 0 HB3 TRP A 461 -2.802 -3.038 -0.441 1.00 0.00 H new ATOM 0 HD1 TRP A 461 -3.918 -0.993 -1.949 1.00 0.00 H new ATOM 0 HE1 TRP A 461 -3.113 0.101 -4.139 1.00 0.00 H new ATOM 0 HE3 TRP A 461 0.961 -2.509 -1.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 -0.621 0.419 -5.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 2.519 -1.811 -3.634 1.00 0.00 H new ATOM 0 HH2 TRP A 461 1.756 -0.322 -5.462 1.00 0.00 H new ATOM 566 N HIS A 462 -4.294 -1.062 1.077 1.00 0.00 N ATOM 567 CA HIS A 462 -5.485 -0.233 1.063 1.00 0.00 C ATOM 568 C HIS A 462 -5.476 0.763 2.218 1.00 0.00 C ATOM 569 O HIS A 462 -6.144 1.790 2.134 1.00 0.00 O ATOM 570 CB HIS A 462 -6.729 -1.123 1.111 1.00 0.00 C ATOM 571 CG HIS A 462 -6.891 -1.990 -0.112 1.00 0.00 C ATOM 572 ND1 HIS A 462 -6.441 -1.679 -1.398 1.00 0.00 N ATOM 573 CD2 HIS A 462 -7.507 -3.208 -0.133 1.00 0.00 C ATOM 574 CE1 HIS A 462 -6.806 -2.718 -2.165 1.00 0.00 C ATOM 575 NE2 HIS A 462 -7.445 -3.650 -1.432 1.00 0.00 N ATOM 0 H HIS A 462 -4.443 -2.022 1.389 1.00 0.00 H new ATOM 0 HA HIS A 462 -5.501 0.345 0.139 1.00 0.00 H new ATOM 0 HB2 HIS A 462 -6.678 -1.759 1.994 1.00 0.00 H new ATOM 0 HB3 HIS A 462 -7.613 -0.494 1.222 1.00 0.00 H new ATOM 0 HD2 HIS A 462 -7.954 -3.722 0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 462 -6.614 -2.796 -3.225 1.00 0.00 H new ATOM 0 HE2 HIS A 462 -7.819 -4.532 -1.782 1.00 0.00 H new ATOM 583 N TRP A 463 -4.736 0.484 3.297 1.00 0.00 N ATOM 584 CA TRP A 463 -4.622 1.440 4.395 1.00 0.00 C ATOM 585 C TRP A 463 -3.702 2.607 4.037 1.00 0.00 C ATOM 586 O TRP A 463 -3.761 3.650 4.688 1.00 0.00 O ATOM 587 CB TRP A 463 -4.072 0.747 5.646 1.00 0.00 C ATOM 588 CG TRP A 463 -4.849 -0.409 6.193 1.00 0.00 C ATOM 589 CD1 TRP A 463 -6.154 -0.682 5.965 1.00 0.00 C ATOM 590 CD2 TRP A 463 -4.369 -1.473 7.070 1.00 0.00 C ATOM 591 NE1 TRP A 463 -6.508 -1.837 6.634 1.00 0.00 N ATOM 592 CE2 TRP A 463 -5.441 -2.369 7.330 1.00 0.00 C ATOM 593 CE3 TRP A 463 -3.128 -1.763 7.665 1.00 0.00 C ATOM 594 CZ2 TRP A 463 -5.288 -3.497 8.141 1.00 0.00 C ATOM 595 CZ3 TRP A 463 -2.962 -2.896 8.474 1.00 0.00 C ATOM 596 CH2 TRP A 463 -4.039 -3.761 8.720 1.00 0.00 C ATOM 0 H TRP A 463 -4.216 -0.383 3.430 1.00 0.00 H new ATOM 0 HA TRP A 463 -5.622 1.829 4.587 1.00 0.00 H new ATOM 0 HB2 TRP A 463 -3.064 0.399 5.422 1.00 0.00 H new ATOM 0 HB3 TRP A 463 -3.983 1.495 6.434 1.00 0.00 H new ATOM 0 HD1 TRP A 463 -6.817 -0.088 5.354 1.00 0.00 H new ATOM 0 HE1 TRP A 463 -7.442 -2.246 6.616 1.00 0.00 H new ATOM 0 HE3 TRP A 463 -2.290 -1.103 7.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 -6.123 -4.158 8.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 -1.997 -3.105 8.912 1.00 0.00 H new ATOM 0 HH2 TRP A 463 -3.906 -4.626 9.353 1.00 0.00 H new ATOM 607 N ARG A 464 -2.852 2.445 3.014 1.00 0.00 N ATOM 608 CA ARG A 464 -1.899 3.474 2.608 1.00 0.00 C ATOM 609 C ARG A 464 -2.203 4.041 1.225 1.00 0.00 C ATOM 610 O ARG A 464 -1.498 4.938 0.770 1.00 0.00 O ATOM 611 CB ARG A 464 -0.480 2.896 2.646 1.00 0.00 C ATOM 612 CG ARG A 464 -0.026 2.597 4.076 1.00 0.00 C ATOM 613 CD ARG A 464 0.237 3.901 4.833 1.00 0.00 C ATOM 614 NE ARG A 464 0.582 3.646 6.235 1.00 0.00 N ATOM 615 CZ ARG A 464 0.941 4.600 7.099 1.00 0.00 C ATOM 616 NH1 ARG A 464 1.010 5.874 6.718 1.00 0.00 N ATOM 617 NH2 ARG A 464 1.235 4.278 8.356 1.00 0.00 N ATOM 0 H ARG A 464 -2.810 1.597 2.449 1.00 0.00 H new ATOM 0 HA ARG A 464 -1.985 4.302 3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 464 -0.444 1.981 2.055 1.00 0.00 H new ATOM 0 HB3 ARG A 464 0.212 3.601 2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 464 -0.789 2.016 4.593 1.00 0.00 H new ATOM 0 HG3 ARG A 464 0.879 1.990 4.058 1.00 0.00 H new ATOM 0 HD2 ARG A 464 1.048 4.446 4.351 1.00 0.00 H new ATOM 0 HD3 ARG A 464 -0.647 4.536 4.784 1.00 0.00 H new ATOM 0 HE ARG A 464 0.546 2.683 6.571 1.00 0.00 H new ATOM 0 HH11 ARG A 464 0.787 6.132 5.756 1.00 0.00 H new ATOM 0 HH12 ARG A 464 1.285 6.592 7.388 1.00 0.00 H new ATOM 0 HH21 ARG A 464 1.186 3.305 8.658 1.00 0.00 H new ATOM 0 HH22 ARG A 464 1.509 5.004 9.018 1.00 0.00 H new ATOM 631 N HIS A 465 -3.236 3.538 0.551 1.00 0.00 N ATOM 632 CA HIS A 465 -3.578 3.998 -0.788 1.00 0.00 C ATOM 633 C HIS A 465 -5.071 4.299 -0.942 1.00 0.00 C ATOM 634 O HIS A 465 -5.542 4.530 -2.055 1.00 0.00 O ATOM 635 CB HIS A 465 -3.087 2.977 -1.811 1.00 0.00 C ATOM 636 CG HIS A 465 -1.596 2.737 -1.748 1.00 0.00 C ATOM 637 ND1 HIS A 465 -0.983 1.533 -1.501 1.00 0.00 N ATOM 638 CD2 HIS A 465 -0.600 3.664 -1.918 1.00 0.00 C ATOM 639 CE1 HIS A 465 0.346 1.723 -1.534 1.00 0.00 C ATOM 640 NE2 HIS A 465 0.639 3.013 -1.789 1.00 0.00 N ATOM 0 H HIS A 465 -3.851 2.810 0.914 1.00 0.00 H new ATOM 0 HA HIS A 465 -3.073 4.947 -0.967 1.00 0.00 H new ATOM 0 HB2 HIS A 465 -3.607 2.033 -1.650 1.00 0.00 H new ATOM 0 HB3 HIS A 465 -3.351 3.320 -2.812 1.00 0.00 H new ATOM 0 HD1 HIS A 465 -1.456 0.647 -1.323 1.00 0.00 H new ATOM 0 HD2 HIS A 465 -0.743 4.716 -2.117 1.00 0.00 H new ATOM 0 HE1 HIS A 465 1.080 0.947 -1.377 1.00 0.00 H new ATOM 648 N SER A 466 -5.827 4.299 0.162 1.00 0.00 N ATOM 649 CA SER A 466 -7.233 4.684 0.134 1.00 0.00 C ATOM 650 C SER A 466 -7.370 6.201 0.042 1.00 0.00 C ATOM 651 O SER A 466 -8.397 6.707 -0.410 1.00 0.00 O ATOM 652 CB SER A 466 -7.931 4.185 1.399 1.00 0.00 C ATOM 653 OG SER A 466 -7.276 4.684 2.547 1.00 0.00 O ATOM 0 H SER A 466 -5.483 4.035 1.085 1.00 0.00 H new ATOM 0 HA SER A 466 -7.699 4.234 -0.743 1.00 0.00 H new ATOM 0 HB2 SER A 466 -8.973 4.505 1.398 1.00 0.00 H new ATOM 0 HB3 SER A 466 -7.932 3.095 1.417 1.00 0.00 H new ATOM 0 HG SER A 466 -6.661 4.004 2.894 1.00 0.00 H new ATOM 659 N MET A 467 -6.333 6.924 0.473 1.00 0.00 N ATOM 660 CA MET A 467 -6.304 8.377 0.425 1.00 0.00 C ATOM 661 C MET A 467 -6.106 8.847 -1.012 1.00 0.00 C ATOM 662 O MET A 467 -5.357 8.233 -1.770 1.00 0.00 O ATOM 663 CB MET A 467 -5.217 8.896 1.367 1.00 0.00 C ATOM 664 CG MET A 467 -3.831 8.414 0.929 1.00 0.00 C ATOM 665 SD MET A 467 -2.542 8.642 2.182 1.00 0.00 S ATOM 666 CE MET A 467 -3.086 7.402 3.388 1.00 0.00 C ATOM 0 H MET A 467 -5.488 6.509 0.866 1.00 0.00 H new ATOM 0 HA MET A 467 -7.256 8.785 0.765 1.00 0.00 H new ATOM 0 HB2 MET A 467 -5.237 9.986 1.385 1.00 0.00 H new ATOM 0 HB3 MET A 467 -5.419 8.556 2.383 1.00 0.00 H new ATOM 0 HG2 MET A 467 -3.890 7.357 0.671 1.00 0.00 H new ATOM 0 HG3 MET A 467 -3.542 8.947 0.023 1.00 0.00 H new ATOM 0 HE1 MET A 467 -2.254 7.141 4.042 1.00 0.00 H new ATOM 0 HE2 MET A 467 -3.903 7.808 3.984 1.00 0.00 H new ATOM 0 HE3 MET A 467 -3.428 6.510 2.863 1.00 0.00 H new ATOM 676 N GLU A 468 -6.772 9.939 -1.385 1.00 0.00 N ATOM 677 CA GLU A 468 -6.798 10.414 -2.762 1.00 0.00 C ATOM 678 C GLU A 468 -5.418 10.889 -3.223 1.00 0.00 C ATOM 679 O GLU A 468 -5.174 11.025 -4.422 1.00 0.00 O ATOM 680 CB GLU A 468 -7.842 11.528 -2.861 1.00 0.00 C ATOM 681 CG GLU A 468 -8.090 11.948 -4.309 1.00 0.00 C ATOM 682 CD GLU A 468 -9.246 12.942 -4.391 1.00 0.00 C ATOM 683 OE1 GLU A 468 -8.976 14.157 -4.259 1.00 0.00 O ATOM 684 OE2 GLU A 468 -10.392 12.483 -4.584 1.00 0.00 O ATOM 0 H GLU A 468 -7.308 10.518 -0.738 1.00 0.00 H new ATOM 0 HA GLU A 468 -7.071 9.595 -3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 468 -8.778 11.190 -2.416 1.00 0.00 H new ATOM 0 HB3 GLU A 468 -7.508 12.391 -2.285 1.00 0.00 H new ATOM 0 HG2 GLU A 468 -7.187 12.397 -4.722 1.00 0.00 H new ATOM 0 HG3 GLU A 468 -8.315 11.070 -4.914 1.00 0.00 H new ATOM 691 N GLY A 469 -4.505 11.144 -2.279 1.00 0.00 N ATOM 692 CA GLY A 469 -3.183 11.654 -2.605 1.00 0.00 C ATOM 693 C GLY A 469 -2.249 10.592 -3.187 1.00 0.00 C ATOM 694 O GLY A 469 -1.256 10.954 -3.813 1.00 0.00 O ATOM 0 H GLY A 469 -4.665 11.002 -1.282 1.00 0.00 H new ATOM 0 HA2 GLY A 469 -3.283 12.471 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 469 -2.731 12.071 -1.705 1.00 0.00 H new ATOM 698 N LEU A 470 -2.550 9.299 -2.992 1.00 0.00 N ATOM 699 CA LEU A 470 -1.673 8.213 -3.423 1.00 0.00 C ATOM 700 C LEU A 470 -2.374 7.198 -4.331 1.00 0.00 C ATOM 701 O LEU A 470 -1.871 6.092 -4.513 1.00 0.00 O ATOM 702 CB LEU A 470 -1.047 7.500 -2.215 1.00 0.00 C ATOM 703 CG LEU A 470 -0.264 8.422 -1.275 1.00 0.00 C ATOM 704 CD1 LEU A 470 0.364 7.586 -0.163 1.00 0.00 C ATOM 705 CD2 LEU A 470 0.866 9.177 -1.971 1.00 0.00 C ATOM 0 H LEU A 470 -3.405 8.984 -2.533 1.00 0.00 H new ATOM 0 HA LEU A 470 -0.885 8.678 -4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 470 -1.838 7.009 -1.648 1.00 0.00 H new ATOM 0 HB3 LEU A 470 -0.380 6.717 -2.576 1.00 0.00 H new ATOM 0 HG LEU A 470 -0.978 9.153 -0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 470 0.923 8.236 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 470 -0.420 7.075 0.395 1.00 0.00 H new ATOM 0 HD13 LEU A 470 1.039 6.849 -0.599 1.00 0.00 H new ATOM 0 HD21 LEU A 470 1.379 9.811 -1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 470 1.573 8.464 -2.395 1.00 0.00 H new ATOM 0 HD23 LEU A 470 0.453 9.796 -2.768 1.00 0.00 H new ATOM 717 N ARG A 471 -3.533 7.547 -4.906 1.00 0.00 N ATOM 718 CA ARG A 471 -4.261 6.633 -5.788 1.00 0.00 C ATOM 719 C ARG A 471 -3.570 6.462 -7.139 1.00 0.00 C ATOM 720 O ARG A 471 -4.072 5.744 -8.000 1.00 0.00 O ATOM 721 CB ARG A 471 -5.705 7.107 -5.972 1.00 0.00 C ATOM 722 CG ARG A 471 -6.449 7.060 -4.638 1.00 0.00 C ATOM 723 CD ARG A 471 -7.916 7.441 -4.817 1.00 0.00 C ATOM 724 NE ARG A 471 -8.608 7.436 -3.524 1.00 0.00 N ATOM 725 CZ ARG A 471 -9.800 8.001 -3.303 1.00 0.00 C ATOM 726 NH1 ARG A 471 -10.454 8.616 -4.283 1.00 0.00 N ATOM 727 NH2 ARG A 471 -10.339 7.952 -2.088 1.00 0.00 N ATOM 0 H ARG A 471 -3.983 8.453 -4.775 1.00 0.00 H new ATOM 0 HA ARG A 471 -4.269 5.654 -5.309 1.00 0.00 H new ATOM 0 HB2 ARG A 471 -5.715 8.123 -6.367 1.00 0.00 H new ATOM 0 HB3 ARG A 471 -6.212 6.477 -6.702 1.00 0.00 H new ATOM 0 HG2 ARG A 471 -6.379 6.059 -4.213 1.00 0.00 H new ATOM 0 HG3 ARG A 471 -5.977 7.741 -3.930 1.00 0.00 H new ATOM 0 HD2 ARG A 471 -7.989 8.429 -5.271 1.00 0.00 H new ATOM 0 HD3 ARG A 471 -8.400 6.741 -5.498 1.00 0.00 H new ATOM 0 HE ARG A 471 -8.150 6.970 -2.741 1.00 0.00 H new ATOM 0 HH11 ARG A 471 -10.048 8.661 -5.217 1.00 0.00 H new ATOM 0 HH12 ARG A 471 -11.362 9.043 -4.101 1.00 0.00 H new ATOM 0 HH21 ARG A 471 -9.843 7.485 -1.329 1.00 0.00 H new ATOM 0 HH22 ARG A 471 -11.248 8.382 -1.916 1.00 0.00 H new ATOM 741 N HIS A 472 -2.420 7.118 -7.334 1.00 0.00 N ATOM 742 CA HIS A 472 -1.643 7.016 -8.559 1.00 0.00 C ATOM 743 C HIS A 472 -0.646 5.859 -8.497 1.00 0.00 C ATOM 744 O HIS A 472 0.056 5.605 -9.473 1.00 0.00 O ATOM 745 CB HIS A 472 -0.935 8.348 -8.813 1.00 0.00 C ATOM 746 CG HIS A 472 0.060 8.704 -7.738 1.00 0.00 C ATOM 747 ND1 HIS A 472 -0.258 9.179 -6.465 1.00 0.00 N ATOM 748 CD2 HIS A 472 1.416 8.611 -7.857 1.00 0.00 C ATOM 749 CE1 HIS A 472 0.924 9.360 -5.847 1.00 0.00 C ATOM 750 NE2 HIS A 472 1.945 9.032 -6.661 1.00 0.00 N ATOM 0 H HIS A 472 -2.006 7.737 -6.637 1.00 0.00 H new ATOM 0 HA HIS A 472 -2.316 6.803 -9.390 1.00 0.00 H new ATOM 0 HB2 HIS A 472 -0.422 8.302 -9.774 1.00 0.00 H new ATOM 0 HB3 HIS A 472 -1.680 9.140 -8.887 1.00 0.00 H new ATOM 0 HD2 HIS A 472 1.966 8.272 -8.723 1.00 0.00 H new ATOM 0 HE1 HIS A 472 1.038 9.720 -4.835 1.00 0.00 H new ATOM 0 HE2 HIS A 472 2.937 9.086 -6.430 1.00 0.00 H new ATOM 758 N HIS A 473 -0.576 5.154 -7.360 1.00 0.00 N ATOM 759 CA HIS A 473 0.325 4.028 -7.197 1.00 0.00 C ATOM 760 C HIS A 473 -0.239 2.779 -7.867 1.00 0.00 C ATOM 761 O HIS A 473 -1.442 2.671 -8.104 1.00 0.00 O ATOM 762 CB HIS A 473 0.569 3.780 -5.708 1.00 0.00 C ATOM 763 CG HIS A 473 1.269 4.916 -5.006 1.00 0.00 C ATOM 764 ND1 HIS A 473 1.519 4.992 -3.627 1.00 0.00 N ATOM 765 CD2 HIS A 473 1.760 6.035 -5.609 1.00 0.00 C ATOM 766 CE1 HIS A 473 2.126 6.176 -3.441 1.00 0.00 C ATOM 767 NE2 HIS A 473 2.294 6.811 -4.612 1.00 0.00 N ATOM 0 H HIS A 473 -1.144 5.355 -6.537 1.00 0.00 H new ATOM 0 HA HIS A 473 1.274 4.262 -7.679 1.00 0.00 H new ATOM 0 HB2 HIS A 473 -0.388 3.598 -5.219 1.00 0.00 H new ATOM 0 HB3 HIS A 473 1.163 2.874 -5.593 1.00 0.00 H new ATOM 0 HD1 HIS A 473 1.289 4.296 -2.917 1.00 0.00 H new ATOM 0 HD2 HIS A 473 1.734 6.265 -6.664 1.00 0.00 H new ATOM 0 HE1 HIS A 473 2.436 6.564 -2.482 1.00 0.00 H new ATOM 775 N SER A 474 0.649 1.831 -8.165 1.00 0.00 N ATOM 776 CA SER A 474 0.288 0.552 -8.755 1.00 0.00 C ATOM 777 C SER A 474 1.213 -0.531 -8.204 1.00 0.00 C ATOM 778 O SER A 474 2.356 -0.239 -7.851 1.00 0.00 O ATOM 779 CB SER A 474 0.372 0.638 -10.280 1.00 0.00 C ATOM 780 OG SER A 474 1.680 0.998 -10.682 1.00 0.00 O ATOM 0 H SER A 474 1.650 1.935 -8.000 1.00 0.00 H new ATOM 0 HA SER A 474 -0.739 0.296 -8.495 1.00 0.00 H new ATOM 0 HB2 SER A 474 0.100 -0.321 -10.720 1.00 0.00 H new ATOM 0 HB3 SER A 474 -0.344 1.372 -10.649 1.00 0.00 H new ATOM 0 HG SER A 474 1.720 1.048 -11.660 1.00 0.00 H new ATOM 786 N PRO A 475 0.739 -1.779 -8.129 1.00 0.00 N ATOM 787 CA PRO A 475 1.490 -2.889 -7.575 1.00 0.00 C ATOM 788 C PRO A 475 2.705 -3.206 -8.439 1.00 0.00 C ATOM 789 O PRO A 475 2.714 -2.938 -9.643 1.00 0.00 O ATOM 790 CB PRO A 475 0.507 -4.060 -7.519 1.00 0.00 C ATOM 791 CG PRO A 475 -0.487 -3.735 -8.631 1.00 0.00 C ATOM 792 CD PRO A 475 -0.574 -2.213 -8.566 1.00 0.00 C ATOM 0 HA PRO A 475 1.884 -2.663 -6.584 1.00 0.00 H new ATOM 0 HB2 PRO A 475 1.006 -5.013 -7.691 1.00 0.00 H new ATOM 0 HB3 PRO A 475 0.017 -4.128 -6.548 1.00 0.00 H new ATOM 0 HG2 PRO A 475 -0.134 -4.080 -9.603 1.00 0.00 H new ATOM 0 HG3 PRO A 475 -1.456 -4.204 -8.459 1.00 0.00 H new ATOM 0 HD2 PRO A 475 -0.826 -1.790 -9.539 1.00 0.00 H new ATOM 0 HD3 PRO A 475 -1.348 -1.892 -7.869 1.00 0.00 H new ATOM 800 N LEU A 476 3.734 -3.784 -7.814 1.00 0.00 N ATOM 801 CA LEU A 476 4.987 -4.123 -8.470 1.00 0.00 C ATOM 802 C LEU A 476 5.446 -5.499 -7.999 1.00 0.00 C ATOM 803 O LEU A 476 5.114 -5.915 -6.887 1.00 0.00 O ATOM 804 CB LEU A 476 6.017 -3.038 -8.139 1.00 0.00 C ATOM 805 CG LEU A 476 7.300 -3.142 -8.973 1.00 0.00 C ATOM 806 CD1 LEU A 476 7.010 -2.836 -10.442 1.00 0.00 C ATOM 807 CD2 LEU A 476 8.317 -2.125 -8.464 1.00 0.00 C ATOM 0 H LEU A 476 3.714 -4.031 -6.824 1.00 0.00 H new ATOM 0 HA LEU A 476 4.863 -4.166 -9.552 1.00 0.00 H new ATOM 0 HB2 LEU A 476 5.566 -2.059 -8.300 1.00 0.00 H new ATOM 0 HB3 LEU A 476 6.274 -3.101 -7.082 1.00 0.00 H new ATOM 0 HG LEU A 476 7.690 -4.156 -8.882 1.00 0.00 H new ATOM 0 HD11 LEU A 476 7.932 -2.914 -11.019 1.00 0.00 H new ATOM 0 HD12 LEU A 476 6.280 -3.549 -10.825 1.00 0.00 H new ATOM 0 HD13 LEU A 476 6.611 -1.826 -10.531 1.00 0.00 H new ATOM 0 HD21 LEU A 476 9.230 -2.197 -9.055 1.00 0.00 H new ATOM 0 HD22 LEU A 476 7.904 -1.120 -8.555 1.00 0.00 H new ATOM 0 HD23 LEU A 476 8.545 -2.330 -7.418 1.00 0.00 H new