USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=14 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 -166:sc= 1.16 USER MOD Set 1.2: A 452 CYS SG : rot 82:sc= 0.815 USER MOD Set 1.3: A 465 HIS : no HD1:sc= -1.35 K(o=-3.6,f=-17!) USER MOD Set 1.4: A 472 HIS : no HD1:sc= 0.367 K(o=-3.6,f=-11!) USER MOD Set 1.5: A 473 HIS : no HD1:sc= -4.64 K(o=-3.6,f=-23!) USER MOD Set 2.1: A 435 CYS SG : rot 155:sc= 0.0762 USER MOD Set 2.2: A 438 CYS SG : rot -47:sc= 0.407 USER MOD Set 2.3: A 457 CYS SG : rot -137:sc= 2.39 USER MOD Set 2.4: A 460 CYS SG : rot 96:sc= -3.05 USER MOD Single : A 436 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD Single : A 439 SER OG : rot 180:sc= -0.0354 USER MOD Single : A 440 SER OG : rot 46:sc= 0.237 USER MOD Single : A 441 GLN : amide:sc= -0.0119 X(o=-0.012,f=-0.39) USER MOD Single : A 450 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 454 LYS NZ :NH3+ -135:sc= 0.0413 (180deg=-0.213) 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=-0.045) USER MOD Single : A 466 SER OG : rot -34:sc= 0.395 USER MOD Single : A 467 MET CE :methyl 148:sc= -0.103 (180deg=-1.25) USER MOD Single : A 474 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 434 8.951 -8.732 3.807 1.00 0.00 N ATOM 127 CA LEU A 434 7.853 -8.827 4.749 1.00 0.00 C ATOM 128 C LEU A 434 7.042 -7.528 4.742 1.00 0.00 C ATOM 129 O LEU A 434 7.606 -6.457 4.529 1.00 0.00 O ATOM 130 CB LEU A 434 8.470 -9.113 6.120 1.00 0.00 C ATOM 131 CG LEU A 434 7.505 -9.728 7.123 1.00 0.00 C ATOM 132 CD1 LEU A 434 7.003 -11.101 6.678 1.00 0.00 C ATOM 133 CD2 LEU A 434 8.229 -9.913 8.454 1.00 0.00 C ATOM 0 HA LEU A 434 7.160 -9.625 4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 434 9.319 -9.785 5.991 1.00 0.00 H new ATOM 0 HB3 LEU A 434 8.860 -8.182 6.532 1.00 0.00 H new ATOM 0 HG LEU A 434 6.652 -9.055 7.209 1.00 0.00 H new ATOM 0 HD11 LEU A 434 6.318 -11.498 7.427 1.00 0.00 H new ATOM 0 HD12 LEU A 434 6.484 -11.007 5.724 1.00 0.00 H new ATOM 0 HD13 LEU A 434 7.849 -11.779 6.565 1.00 0.00 H new ATOM 0 HD21 LEU A 434 7.547 -10.353 9.181 1.00 0.00 H new ATOM 0 HD22 LEU A 434 9.085 -10.573 8.314 1.00 0.00 H new ATOM 0 HD23 LEU A 434 8.573 -8.945 8.819 1.00 0.00 H new ATOM 145 N CYS A 435 5.728 -7.611 4.974 1.00 0.00 N ATOM 146 CA CYS A 435 4.877 -6.425 4.977 1.00 0.00 C ATOM 147 C CYS A 435 5.396 -5.419 6.008 1.00 0.00 C ATOM 148 O CYS A 435 5.813 -5.799 7.102 1.00 0.00 O ATOM 149 CB CYS A 435 3.429 -6.834 5.256 1.00 0.00 C ATOM 150 SG CYS A 435 2.372 -5.361 5.245 1.00 0.00 S ATOM 0 H CYS A 435 5.236 -8.485 5.161 1.00 0.00 H new ATOM 0 HA CYS A 435 4.905 -5.941 4.001 1.00 0.00 H new ATOM 0 HB2 CYS A 435 3.089 -7.544 4.502 1.00 0.00 H new ATOM 0 HB3 CYS A 435 3.361 -7.336 6.221 1.00 0.00 H new ATOM 0 HG CYS A 435 1.153 -5.704 4.951 1.00 0.00 H new ATOM 155 N HIS A 436 5.376 -4.132 5.657 1.00 0.00 N ATOM 156 CA HIS A 436 5.999 -3.095 6.469 1.00 0.00 C ATOM 157 C HIS A 436 5.070 -2.547 7.552 1.00 0.00 C ATOM 158 O HIS A 436 5.524 -1.810 8.425 1.00 0.00 O ATOM 159 CB HIS A 436 6.486 -1.988 5.536 1.00 0.00 C ATOM 160 CG HIS A 436 7.308 -0.938 6.238 1.00 0.00 C ATOM 161 ND1 HIS A 436 8.598 -1.126 6.740 1.00 0.00 N ATOM 162 CD2 HIS A 436 6.913 0.346 6.475 1.00 0.00 C ATOM 163 CE1 HIS A 436 8.948 0.056 7.273 1.00 0.00 C ATOM 164 NE2 HIS A 436 7.956 0.956 7.131 1.00 0.00 N ATOM 0 H HIS A 436 4.930 -3.785 4.808 1.00 0.00 H new ATOM 0 HA HIS A 436 6.840 -3.531 7.008 1.00 0.00 H new ATOM 0 HB2 HIS A 436 7.080 -2.431 4.737 1.00 0.00 H new ATOM 0 HB3 HIS A 436 5.625 -1.512 5.067 1.00 0.00 H new ATOM 0 HD2 HIS A 436 5.969 0.794 6.202 1.00 0.00 H new ATOM 0 HE1 HIS A 436 9.896 0.257 7.750 1.00 0.00 H new ATOM 0 HE2 HIS A 436 7.975 1.923 7.454 1.00 0.00 H new ATOM 172 N ILE A 437 3.778 -2.892 7.512 1.00 0.00 N ATOM 173 CA ILE A 437 2.795 -2.348 8.446 1.00 0.00 C ATOM 174 C ILE A 437 2.191 -3.435 9.334 1.00 0.00 C ATOM 175 O ILE A 437 1.673 -3.123 10.406 1.00 0.00 O ATOM 176 CB ILE A 437 1.707 -1.609 7.650 1.00 0.00 C ATOM 177 CG1 ILE A 437 2.305 -0.560 6.702 1.00 0.00 C ATOM 178 CG2 ILE A 437 0.691 -0.954 8.590 1.00 0.00 C ATOM 179 CD1 ILE A 437 3.067 0.550 7.433 1.00 0.00 C ATOM 0 H ILE A 437 3.390 -3.550 6.836 1.00 0.00 H new ATOM 0 HA ILE A 437 3.295 -1.647 9.115 1.00 0.00 H new ATOM 0 HB ILE A 437 1.194 -2.354 7.042 1.00 0.00 H new ATOM 0 HG12 ILE A 437 2.979 -1.054 6.002 1.00 0.00 H new ATOM 0 HG13 ILE A 437 1.504 -0.114 6.112 1.00 0.00 H new ATOM 0 HG21 ILE A 437 -0.068 -0.438 8.002 1.00 0.00 H new ATOM 0 HG22 ILE A 437 0.216 -1.720 9.203 1.00 0.00 H new ATOM 0 HG23 ILE A 437 1.201 -0.238 9.234 1.00 0.00 H new ATOM 0 HD11 ILE A 437 3.464 1.258 6.706 1.00 0.00 H new ATOM 0 HD12 ILE A 437 2.391 1.069 8.113 1.00 0.00 H new ATOM 0 HD13 ILE A 437 3.889 0.114 8.001 1.00 0.00 H new ATOM 191 N CYS A 438 2.245 -4.701 8.911 1.00 0.00 N ATOM 192 CA CYS A 438 1.691 -5.795 9.696 1.00 0.00 C ATOM 193 C CYS A 438 2.649 -6.980 9.793 1.00 0.00 C ATOM 194 O CYS A 438 2.515 -7.793 10.711 1.00 0.00 O ATOM 195 CB CYS A 438 0.358 -6.233 9.077 1.00 0.00 C ATOM 196 SG CYS A 438 0.634 -6.919 7.421 1.00 0.00 S ATOM 0 H CYS A 438 2.668 -4.988 8.028 1.00 0.00 H new ATOM 0 HA CYS A 438 1.531 -5.436 10.713 1.00 0.00 H new ATOM 0 HB2 CYS A 438 -0.119 -6.979 9.713 1.00 0.00 H new ATOM 0 HB3 CYS A 438 -0.321 -5.383 9.018 1.00 0.00 H new ATOM 0 HG CYS A 438 1.420 -6.130 6.750 1.00 0.00 H new ATOM 201 N SER A 439 3.609 -7.078 8.859 1.00 0.00 N ATOM 202 CA SER A 439 4.591 -8.153 8.782 1.00 0.00 C ATOM 203 C SER A 439 4.003 -9.541 9.034 1.00 0.00 C ATOM 204 O SER A 439 4.701 -10.437 9.507 1.00 0.00 O ATOM 205 CB SER A 439 5.820 -7.850 9.650 1.00 0.00 C ATOM 206 OG SER A 439 5.453 -7.345 10.917 1.00 0.00 O ATOM 0 H SER A 439 3.720 -6.386 8.118 1.00 0.00 H new ATOM 0 HA SER A 439 4.931 -8.188 7.747 1.00 0.00 H new ATOM 0 HB2 SER A 439 6.409 -8.758 9.777 1.00 0.00 H new ATOM 0 HB3 SER A 439 6.456 -7.126 9.140 1.00 0.00 H new ATOM 0 HG SER A 439 6.260 -7.165 11.443 1.00 0.00 H new ATOM 212 N SER A 440 2.716 -9.733 8.725 1.00 0.00 N ATOM 213 CA SER A 440 2.032 -10.996 8.937 1.00 0.00 C ATOM 214 C SER A 440 2.180 -11.932 7.740 1.00 0.00 C ATOM 215 O SER A 440 1.802 -13.101 7.822 1.00 0.00 O ATOM 216 CB SER A 440 0.561 -10.714 9.224 1.00 0.00 C ATOM 217 OG SER A 440 0.425 -10.076 10.476 1.00 0.00 O ATOM 0 H SER A 440 2.124 -9.008 8.319 1.00 0.00 H new ATOM 0 HA SER A 440 2.487 -11.503 9.788 1.00 0.00 H new ATOM 0 HB2 SER A 440 0.143 -10.084 8.439 1.00 0.00 H new ATOM 0 HB3 SER A 440 -0.004 -11.646 9.219 1.00 0.00 H new ATOM 0 HG SER A 440 1.086 -9.357 10.550 1.00 0.00 H new ATOM 223 N GLN A 441 2.729 -11.429 6.632 1.00 0.00 N ATOM 224 CA GLN A 441 2.969 -12.222 5.437 1.00 0.00 C ATOM 225 C GLN A 441 4.066 -11.574 4.597 1.00 0.00 C ATOM 226 O GLN A 441 4.301 -10.370 4.722 1.00 0.00 O ATOM 227 CB GLN A 441 1.683 -12.320 4.609 1.00 0.00 C ATOM 228 CG GLN A 441 1.111 -10.945 4.251 1.00 0.00 C ATOM 229 CD GLN A 441 -0.151 -11.104 3.414 1.00 0.00 C ATOM 230 OE1 GLN A 441 -0.116 -10.991 2.191 1.00 0.00 O ATOM 231 NE2 GLN A 441 -1.280 -11.370 4.068 1.00 0.00 N ATOM 0 H GLN A 441 3.019 -10.455 6.544 1.00 0.00 H new ATOM 0 HA GLN A 441 3.284 -13.222 5.734 1.00 0.00 H new ATOM 0 HB2 GLN A 441 1.885 -12.876 3.693 1.00 0.00 H new ATOM 0 HB3 GLN A 441 0.937 -12.886 5.167 1.00 0.00 H new ATOM 0 HG2 GLN A 441 0.885 -10.388 5.161 1.00 0.00 H new ATOM 0 HG3 GLN A 441 1.852 -10.367 3.699 1.00 0.00 H new ATOM 0 HE21 GLN A 441 -1.272 -11.457 5.084 1.00 0.00 H new ATOM 0 HE22 GLN A 441 -2.153 -11.487 3.553 1.00 0.00 H new ATOM 240 N PRO A 442 4.741 -12.352 3.741 1.00 0.00 N ATOM 241 CA PRO A 442 5.680 -11.819 2.774 1.00 0.00 C ATOM 242 C PRO A 442 4.889 -10.978 1.774 1.00 0.00 C ATOM 243 O PRO A 442 4.172 -11.513 0.930 1.00 0.00 O ATOM 244 CB PRO A 442 6.325 -13.043 2.124 1.00 0.00 C ATOM 245 CG PRO A 442 5.268 -14.137 2.280 1.00 0.00 C ATOM 246 CD PRO A 442 4.629 -13.794 3.624 1.00 0.00 C ATOM 0 HA PRO A 442 6.451 -11.178 3.202 1.00 0.00 H new ATOM 0 HB2 PRO A 442 6.561 -12.861 1.076 1.00 0.00 H new ATOM 0 HB3 PRO A 442 7.258 -13.314 2.619 1.00 0.00 H new ATOM 0 HG2 PRO A 442 4.541 -14.117 1.468 1.00 0.00 H new ATOM 0 HG3 PRO A 442 5.712 -15.132 2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 442 3.587 -14.112 3.657 1.00 0.00 H new ATOM 0 HD3 PRO A 442 5.142 -14.297 4.444 1.00 0.00 H new ATOM 254 N GLY A 443 5.027 -9.658 1.877 1.00 0.00 N ATOM 255 CA GLY A 443 4.282 -8.705 1.066 1.00 0.00 C ATOM 256 C GLY A 443 4.384 -9.028 -0.424 1.00 0.00 C ATOM 257 O GLY A 443 5.474 -8.969 -0.985 1.00 0.00 O ATOM 0 H GLY A 443 5.669 -9.217 2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 443 3.235 -8.710 1.368 1.00 0.00 H new ATOM 0 HA3 GLY A 443 4.661 -7.699 1.247 1.00 0.00 H new ATOM 261 N PRO A 444 3.260 -9.363 -1.071 1.00 0.00 N ATOM 262 CA PRO A 444 3.201 -9.642 -2.495 1.00 0.00 C ATOM 263 C PRO A 444 3.236 -8.358 -3.322 1.00 0.00 C ATOM 264 O PRO A 444 3.342 -8.428 -4.544 1.00 0.00 O ATOM 265 CB PRO A 444 1.866 -10.364 -2.685 1.00 0.00 C ATOM 266 CG PRO A 444 0.982 -9.716 -1.625 1.00 0.00 C ATOM 267 CD PRO A 444 1.951 -9.516 -0.464 1.00 0.00 C ATOM 0 HA PRO A 444 4.054 -10.233 -2.827 1.00 0.00 H new ATOM 0 HB2 PRO A 444 1.467 -10.220 -3.689 1.00 0.00 H new ATOM 0 HB3 PRO A 444 1.961 -11.439 -2.531 1.00 0.00 H new ATOM 0 HG2 PRO A 444 0.561 -8.771 -1.970 1.00 0.00 H new ATOM 0 HG3 PRO A 444 0.144 -10.356 -1.349 1.00 0.00 H new ATOM 0 HD2 PRO A 444 1.685 -8.636 0.122 1.00 0.00 H new ATOM 0 HD3 PRO A 444 1.931 -10.369 0.215 1.00 0.00 H new ATOM 275 N PHE A 445 3.147 -7.191 -2.670 1.00 0.00 N ATOM 276 CA PHE A 445 3.113 -5.913 -3.365 1.00 0.00 C ATOM 277 C PHE A 445 4.225 -4.974 -2.901 1.00 0.00 C ATOM 278 O PHE A 445 4.755 -5.110 -1.799 1.00 0.00 O ATOM 279 CB PHE A 445 1.740 -5.271 -3.185 1.00 0.00 C ATOM 280 CG PHE A 445 0.592 -6.140 -3.650 1.00 0.00 C ATOM 281 CD1 PHE A 445 0.553 -6.597 -4.976 1.00 0.00 C ATOM 282 CD2 PHE A 445 -0.431 -6.491 -2.756 1.00 0.00 C ATOM 283 CE1 PHE A 445 -0.507 -7.404 -5.406 1.00 0.00 C ATOM 284 CE2 PHE A 445 -1.489 -7.301 -3.189 1.00 0.00 C ATOM 285 CZ PHE A 445 -1.528 -7.758 -4.513 1.00 0.00 C ATOM 0 H PHE A 445 3.097 -7.114 -1.654 1.00 0.00 H new ATOM 0 HA PHE A 445 3.288 -6.098 -4.425 1.00 0.00 H new ATOM 0 HB2 PHE A 445 1.597 -5.030 -2.131 1.00 0.00 H new ATOM 0 HB3 PHE A 445 1.715 -4.329 -3.733 1.00 0.00 H new ATOM 0 HD1 PHE A 445 1.340 -6.326 -5.664 1.00 0.00 H new ATOM 0 HD2 PHE A 445 -0.403 -6.137 -1.736 1.00 0.00 H new ATOM 0 HE1 PHE A 445 -0.538 -7.754 -6.427 1.00 0.00 H new ATOM 0 HE2 PHE A 445 -2.276 -7.574 -2.501 1.00 0.00 H new ATOM 0 HZ PHE A 445 -2.344 -8.383 -4.845 1.00 0.00 H new ATOM 295 N PHE A 446 4.563 -4.016 -3.766 1.00 0.00 N ATOM 296 CA PHE A 446 5.577 -3.003 -3.527 1.00 0.00 C ATOM 297 C PHE A 446 5.142 -1.697 -4.194 1.00 0.00 C ATOM 298 O PHE A 446 4.302 -1.720 -5.092 1.00 0.00 O ATOM 299 CB PHE A 446 6.907 -3.505 -4.097 1.00 0.00 C ATOM 300 CG PHE A 446 8.071 -2.561 -3.890 1.00 0.00 C ATOM 301 CD1 PHE A 446 8.635 -2.418 -2.614 1.00 0.00 C ATOM 302 CD2 PHE A 446 8.588 -1.832 -4.971 1.00 0.00 C ATOM 303 CE1 PHE A 446 9.711 -1.542 -2.418 1.00 0.00 C ATOM 304 CE2 PHE A 446 9.665 -0.957 -4.773 1.00 0.00 C ATOM 305 CZ PHE A 446 10.222 -0.809 -3.496 1.00 0.00 C ATOM 0 H PHE A 446 4.120 -3.926 -4.681 1.00 0.00 H new ATOM 0 HA PHE A 446 5.702 -2.815 -2.461 1.00 0.00 H new ATOM 0 HB2 PHE A 446 7.146 -4.464 -3.638 1.00 0.00 H new ATOM 0 HB3 PHE A 446 6.786 -3.685 -5.165 1.00 0.00 H new ATOM 0 HD1 PHE A 446 8.240 -2.983 -1.783 1.00 0.00 H new ATOM 0 HD2 PHE A 446 8.157 -1.945 -5.955 1.00 0.00 H new ATOM 0 HE1 PHE A 446 10.146 -1.432 -1.436 1.00 0.00 H new ATOM 0 HE2 PHE A 446 10.066 -0.397 -5.605 1.00 0.00 H new ATOM 0 HZ PHE A 446 11.047 -0.129 -3.343 1.00 0.00 H new ATOM 315 N CYS A 447 5.706 -0.563 -3.767 1.00 0.00 N ATOM 316 CA CYS A 447 5.371 0.742 -4.322 1.00 0.00 C ATOM 317 C CYS A 447 6.654 1.531 -4.588 1.00 0.00 C ATOM 318 O CYS A 447 7.679 1.291 -3.950 1.00 0.00 O ATOM 319 CB CYS A 447 4.422 1.462 -3.365 1.00 0.00 C ATOM 320 SG CYS A 447 3.608 2.825 -4.229 1.00 0.00 S ATOM 0 H CYS A 447 6.407 -0.529 -3.027 1.00 0.00 H new ATOM 0 HA CYS A 447 4.858 0.637 -5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 447 3.677 0.764 -2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 447 4.975 1.841 -2.506 1.00 0.00 H new ATOM 0 HG CYS A 447 3.034 3.607 -3.363 1.00 0.00 H new ATOM 325 N ARG A 448 6.601 2.474 -5.536 1.00 0.00 N ATOM 326 CA ARG A 448 7.797 3.145 -6.040 1.00 0.00 C ATOM 327 C ARG A 448 7.983 4.568 -5.503 1.00 0.00 C ATOM 328 O ARG A 448 9.075 5.122 -5.622 1.00 0.00 O ATOM 329 CB ARG A 448 7.739 3.113 -7.568 1.00 0.00 C ATOM 330 CG ARG A 448 9.045 3.595 -8.210 1.00 0.00 C ATOM 331 CD ARG A 448 8.956 3.413 -9.725 1.00 0.00 C ATOM 332 NE ARG A 448 10.193 3.850 -10.381 1.00 0.00 N ATOM 333 CZ ARG A 448 10.405 3.790 -11.700 1.00 0.00 C ATOM 334 NH1 ARG A 448 9.471 3.316 -12.521 1.00 0.00 N ATOM 335 NH2 ARG A 448 11.562 4.206 -12.209 1.00 0.00 N ATOM 0 H ARG A 448 5.733 2.789 -5.970 1.00 0.00 H new ATOM 0 HA ARG A 448 8.675 2.610 -5.678 1.00 0.00 H new ATOM 0 HB2 ARG A 448 7.527 2.097 -7.900 1.00 0.00 H new ATOM 0 HB3 ARG A 448 6.915 3.739 -7.911 1.00 0.00 H new ATOM 0 HG2 ARG A 448 9.219 4.643 -7.967 1.00 0.00 H new ATOM 0 HG3 ARG A 448 9.889 3.032 -7.813 1.00 0.00 H new ATOM 0 HD2 ARG A 448 8.767 2.365 -9.958 1.00 0.00 H new ATOM 0 HD3 ARG A 448 8.113 3.983 -10.114 1.00 0.00 H new ATOM 0 HE ARG A 448 10.939 4.223 -9.794 1.00 0.00 H new ATOM 0 HH11 ARG A 448 8.579 2.992 -12.146 1.00 0.00 H new ATOM 0 HH12 ARG A 448 9.647 3.276 -13.525 1.00 0.00 H new ATOM 0 HH21 ARG A 448 12.288 4.571 -11.593 1.00 0.00 H new ATOM 0 HH22 ARG A 448 11.723 4.160 -13.215 1.00 0.00 H new ATOM 349 N ASP A 449 6.953 5.174 -4.916 1.00 0.00 N ATOM 350 CA ASP A 449 7.062 6.533 -4.409 1.00 0.00 C ATOM 351 C ASP A 449 7.813 6.557 -3.082 1.00 0.00 C ATOM 352 O ASP A 449 7.817 5.575 -2.342 1.00 0.00 O ATOM 353 CB ASP A 449 5.675 7.154 -4.256 1.00 0.00 C ATOM 354 CG ASP A 449 5.057 7.555 -5.594 1.00 0.00 C ATOM 355 OD1 ASP A 449 5.260 6.819 -6.587 1.00 0.00 O ATOM 356 OD2 ASP A 449 4.379 8.608 -5.612 1.00 0.00 O ATOM 0 H ASP A 449 6.038 4.744 -4.782 1.00 0.00 H new ATOM 0 HA ASP A 449 7.629 7.125 -5.128 1.00 0.00 H new ATOM 0 HB2 ASP A 449 5.017 6.444 -3.755 1.00 0.00 H new ATOM 0 HB3 ASP A 449 5.744 8.033 -3.614 1.00 0.00 H new ATOM 361 N GLN A 450 8.454 7.691 -2.779 1.00 0.00 N ATOM 362 CA GLN A 450 9.265 7.835 -1.576 1.00 0.00 C ATOM 363 C GLN A 450 8.427 7.906 -0.299 1.00 0.00 C ATOM 364 O GLN A 450 8.983 7.931 0.796 1.00 0.00 O ATOM 365 CB GLN A 450 10.162 9.068 -1.716 1.00 0.00 C ATOM 366 CG GLN A 450 9.341 10.361 -1.773 1.00 0.00 C ATOM 367 CD GLN A 450 10.222 11.599 -1.899 1.00 0.00 C ATOM 368 OE1 GLN A 450 11.448 11.512 -1.960 1.00 0.00 O ATOM 369 NE2 GLN A 450 9.601 12.773 -1.938 1.00 0.00 N ATOM 0 H GLN A 450 8.423 8.528 -3.361 1.00 0.00 H new ATOM 0 HA GLN A 450 9.881 6.941 -1.479 1.00 0.00 H new ATOM 0 HB2 GLN A 450 10.854 9.113 -0.875 1.00 0.00 H new ATOM 0 HB3 GLN A 450 10.765 8.979 -2.620 1.00 0.00 H new ATOM 0 HG2 GLN A 450 8.656 10.317 -2.620 1.00 0.00 H new ATOM 0 HG3 GLN A 450 8.731 10.442 -0.873 1.00 0.00 H new ATOM 0 HE21 GLN A 450 8.583 12.814 -1.885 1.00 0.00 H new ATOM 0 HE22 GLN A 450 10.142 13.634 -2.021 1.00 0.00 H new ATOM 378 N VAL A 451 7.093 7.938 -0.429 1.00 0.00 N ATOM 379 CA VAL A 451 6.201 7.989 0.721 1.00 0.00 C ATOM 380 C VAL A 451 5.744 6.592 1.132 1.00 0.00 C ATOM 381 O VAL A 451 5.170 6.434 2.208 1.00 0.00 O ATOM 382 CB VAL A 451 4.996 8.887 0.422 1.00 0.00 C ATOM 383 CG1 VAL A 451 5.450 10.309 0.094 1.00 0.00 C ATOM 384 CG2 VAL A 451 4.176 8.341 -0.747 1.00 0.00 C ATOM 0 H VAL A 451 6.613 7.929 -1.329 1.00 0.00 H new ATOM 0 HA VAL A 451 6.755 8.415 1.558 1.00 0.00 H new ATOM 0 HB VAL A 451 4.372 8.902 1.316 1.00 0.00 H new ATOM 0 HG11 VAL A 451 4.579 10.930 -0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 451 5.995 10.722 0.943 1.00 0.00 H new ATOM 0 HG13 VAL A 451 6.101 10.291 -0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 451 3.328 8.999 -0.935 1.00 0.00 H new ATOM 0 HG22 VAL A 451 4.802 8.291 -1.638 1.00 0.00 H new ATOM 0 HG23 VAL A 451 3.813 7.343 -0.502 1.00 0.00 H new ATOM 394 N CYS A 452 5.994 5.589 0.289 1.00 0.00 N ATOM 395 CA CYS A 452 5.644 4.207 0.578 1.00 0.00 C ATOM 396 C CYS A 452 6.617 3.243 -0.117 1.00 0.00 C ATOM 397 O CYS A 452 6.205 2.216 -0.648 1.00 0.00 O ATOM 398 CB CYS A 452 4.182 3.955 0.194 1.00 0.00 C ATOM 399 SG CYS A 452 3.858 4.504 -1.501 1.00 0.00 S ATOM 0 H CYS A 452 6.447 5.718 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 452 5.739 4.020 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 452 3.955 2.893 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 452 3.524 4.483 0.884 1.00 0.00 H new ATOM 0 HG CYS A 452 4.252 3.589 -2.336 1.00 0.00 H new ATOM 404 N PHE A 453 7.913 3.568 -0.115 1.00 0.00 N ATOM 405 CA PHE A 453 8.949 2.775 -0.768 1.00 0.00 C ATOM 406 C PHE A 453 9.275 1.501 0.022 1.00 0.00 C ATOM 407 O PHE A 453 10.434 1.234 0.335 1.00 0.00 O ATOM 408 CB PHE A 453 10.191 3.644 -0.987 1.00 0.00 C ATOM 409 CG PHE A 453 11.185 3.059 -1.966 1.00 0.00 C ATOM 410 CD1 PHE A 453 10.845 2.962 -3.323 1.00 0.00 C ATOM 411 CD2 PHE A 453 12.443 2.620 -1.531 1.00 0.00 C ATOM 412 CE1 PHE A 453 11.762 2.436 -4.243 1.00 0.00 C ATOM 413 CE2 PHE A 453 13.361 2.089 -2.447 1.00 0.00 C ATOM 414 CZ PHE A 453 13.020 1.998 -3.804 1.00 0.00 C ATOM 0 H PHE A 453 8.273 4.402 0.348 1.00 0.00 H new ATOM 0 HA PHE A 453 8.578 2.443 -1.738 1.00 0.00 H new ATOM 0 HB2 PHE A 453 9.877 4.625 -1.345 1.00 0.00 H new ATOM 0 HB3 PHE A 453 10.688 3.798 -0.029 1.00 0.00 H new ATOM 0 HD1 PHE A 453 9.874 3.294 -3.660 1.00 0.00 H new ATOM 0 HD2 PHE A 453 12.706 2.691 -0.486 1.00 0.00 H new ATOM 0 HE1 PHE A 453 11.500 2.368 -5.289 1.00 0.00 H new ATOM 0 HE2 PHE A 453 14.329 1.751 -2.108 1.00 0.00 H new ATOM 0 HZ PHE A 453 13.727 1.590 -4.512 1.00 0.00 H new ATOM 424 N LYS A 454 8.246 0.712 0.350 1.00 0.00 N ATOM 425 CA LYS A 454 8.359 -0.510 1.137 1.00 0.00 C ATOM 426 C LYS A 454 7.403 -1.571 0.592 1.00 0.00 C ATOM 427 O LYS A 454 6.592 -1.289 -0.288 1.00 0.00 O ATOM 428 CB LYS A 454 8.023 -0.203 2.600 1.00 0.00 C ATOM 429 CG LYS A 454 9.043 0.727 3.268 1.00 0.00 C ATOM 430 CD LYS A 454 10.408 0.048 3.411 1.00 0.00 C ATOM 431 CE LYS A 454 11.413 0.989 4.079 1.00 0.00 C ATOM 432 NZ LYS A 454 11.701 2.158 3.227 1.00 0.00 N ATOM 0 H LYS A 454 7.288 0.916 0.065 1.00 0.00 H new ATOM 0 HA LYS A 454 9.378 -0.891 1.072 1.00 0.00 H new ATOM 0 HB2 LYS A 454 7.035 0.254 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 454 7.971 -1.137 3.159 1.00 0.00 H new ATOM 0 HG2 LYS A 454 9.148 1.638 2.679 1.00 0.00 H new ATOM 0 HG3 LYS A 454 8.678 1.024 4.251 1.00 0.00 H new ATOM 0 HD2 LYS A 454 10.307 -0.862 4.002 1.00 0.00 H new ATOM 0 HD3 LYS A 454 10.777 -0.248 2.429 1.00 0.00 H new ATOM 0 HE2 LYS A 454 11.019 1.324 5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 454 12.338 0.450 4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 454 12.726 2.331 3.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 454 11.364 1.974 2.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 454 11.216 2.994 3.610 1.00 0.00 H new ATOM 446 N TYR A 455 7.502 -2.793 1.122 1.00 0.00 N ATOM 447 CA TYR A 455 6.614 -3.882 0.744 1.00 0.00 C ATOM 448 C TYR A 455 5.342 -3.848 1.585 1.00 0.00 C ATOM 449 O TYR A 455 5.353 -3.379 2.724 1.00 0.00 O ATOM 450 CB TYR A 455 7.332 -5.222 0.900 1.00 0.00 C ATOM 451 CG TYR A 455 8.473 -5.408 -0.070 1.00 0.00 C ATOM 452 CD1 TYR A 455 8.211 -5.894 -1.359 1.00 0.00 C ATOM 453 CD2 TYR A 455 9.787 -5.102 0.313 1.00 0.00 C ATOM 454 CE1 TYR A 455 9.259 -6.063 -2.277 1.00 0.00 C ATOM 455 CE2 TYR A 455 10.841 -5.274 -0.598 1.00 0.00 C ATOM 456 CZ TYR A 455 10.580 -5.752 -1.898 1.00 0.00 C ATOM 457 OH TYR A 455 11.603 -5.915 -2.783 1.00 0.00 O ATOM 0 H TYR A 455 8.199 -3.049 1.822 1.00 0.00 H new ATOM 0 HA TYR A 455 6.332 -3.760 -0.302 1.00 0.00 H new ATOM 0 HB2 TYR A 455 7.713 -5.305 1.918 1.00 0.00 H new ATOM 0 HB3 TYR A 455 6.613 -6.029 0.762 1.00 0.00 H new ATOM 0 HD1 TYR A 455 7.199 -6.139 -1.646 1.00 0.00 H new ATOM 0 HD2 TYR A 455 9.988 -4.734 1.308 1.00 0.00 H new ATOM 0 HE1 TYR A 455 9.053 -6.431 -3.272 1.00 0.00 H new ATOM 0 HE2 TYR A 455 11.853 -5.040 -0.302 1.00 0.00 H new ATOM 0 HH TYR A 455 12.447 -5.653 -2.359 1.00 0.00 H new ATOM 467 N PHE A 456 4.243 -4.348 1.014 1.00 0.00 N ATOM 468 CA PHE A 456 2.947 -4.362 1.672 1.00 0.00 C ATOM 469 C PHE A 456 2.131 -5.574 1.247 1.00 0.00 C ATOM 470 O PHE A 456 2.466 -6.268 0.288 1.00 0.00 O ATOM 471 CB PHE A 456 2.168 -3.096 1.299 1.00 0.00 C ATOM 472 CG PHE A 456 2.850 -1.795 1.644 1.00 0.00 C ATOM 473 CD1 PHE A 456 2.819 -1.307 2.959 1.00 0.00 C ATOM 474 CD2 PHE A 456 3.514 -1.068 0.646 1.00 0.00 C ATOM 475 CE1 PHE A 456 3.447 -0.092 3.272 1.00 0.00 C ATOM 476 CE2 PHE A 456 4.140 0.143 0.960 1.00 0.00 C ATOM 477 CZ PHE A 456 4.109 0.634 2.272 1.00 0.00 C ATOM 0 H PHE A 456 4.234 -4.755 0.079 1.00 0.00 H new ATOM 0 HA PHE A 456 3.116 -4.405 2.748 1.00 0.00 H new ATOM 0 HB2 PHE A 456 1.973 -3.112 0.227 1.00 0.00 H new ATOM 0 HB3 PHE A 456 1.200 -3.124 1.800 1.00 0.00 H new ATOM 0 HD1 PHE A 456 2.312 -1.867 3.731 1.00 0.00 H new ATOM 0 HD2 PHE A 456 3.542 -1.443 -0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 456 3.420 0.284 4.284 1.00 0.00 H new ATOM 0 HE2 PHE A 456 4.649 0.701 0.188 1.00 0.00 H new ATOM 0 HZ PHE A 456 4.594 1.569 2.512 1.00 0.00 H new ATOM 487 N CYS A 457 1.044 -5.811 1.982 1.00 0.00 N ATOM 488 CA CYS A 457 0.039 -6.809 1.673 1.00 0.00 C ATOM 489 C CYS A 457 -1.259 -6.097 1.296 1.00 0.00 C ATOM 490 O CYS A 457 -1.338 -4.870 1.381 1.00 0.00 O ATOM 491 CB CYS A 457 -0.113 -7.744 2.871 1.00 0.00 C ATOM 492 SG CYS A 457 -0.500 -6.779 4.353 1.00 0.00 S ATOM 0 H CYS A 457 0.839 -5.292 2.836 1.00 0.00 H new ATOM 0 HA CYS A 457 0.329 -7.424 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 457 -0.904 -8.469 2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 457 0.807 -8.309 3.023 1.00 0.00 H new ATOM 0 HG CYS A 457 0.200 -7.222 5.355 1.00 0.00 H new ATOM 497 N ARG A 458 -2.286 -6.847 0.875 1.00 0.00 N ATOM 498 CA ARG A 458 -3.528 -6.235 0.415 1.00 0.00 C ATOM 499 C ARG A 458 -4.180 -5.392 1.509 1.00 0.00 C ATOM 500 O ARG A 458 -4.926 -4.459 1.206 1.00 0.00 O ATOM 501 CB ARG A 458 -4.481 -7.326 -0.102 1.00 0.00 C ATOM 502 CG ARG A 458 -4.922 -8.269 1.020 1.00 0.00 C ATOM 503 CD ARG A 458 -5.828 -9.360 0.451 1.00 0.00 C ATOM 504 NE ARG A 458 -6.283 -10.269 1.512 1.00 0.00 N ATOM 505 CZ ARG A 458 -7.075 -11.325 1.302 1.00 0.00 C ATOM 506 NH1 ARG A 458 -7.515 -11.614 0.078 1.00 0.00 N ATOM 507 NH2 ARG A 458 -7.431 -12.102 2.321 1.00 0.00 N ATOM 0 H ARG A 458 -2.277 -7.867 0.845 1.00 0.00 H new ATOM 0 HA ARG A 458 -3.298 -5.555 -0.405 1.00 0.00 H new ATOM 0 HB2 ARG A 458 -5.358 -6.860 -0.552 1.00 0.00 H new ATOM 0 HB3 ARG A 458 -3.987 -7.899 -0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 458 -4.049 -8.718 1.494 1.00 0.00 H new ATOM 0 HG3 ARG A 458 -5.451 -7.709 1.791 1.00 0.00 H new ATOM 0 HD2 ARG A 458 -6.689 -8.905 -0.038 1.00 0.00 H new ATOM 0 HD3 ARG A 458 -5.290 -9.924 -0.311 1.00 0.00 H new ATOM 0 HE ARG A 458 -5.976 -10.083 2.467 1.00 0.00 H new ATOM 0 HH11 ARG A 458 -7.248 -11.027 -0.712 1.00 0.00 H new ATOM 0 HH12 ARG A 458 -8.119 -12.423 -0.069 1.00 0.00 H new ATOM 0 HH21 ARG A 458 -7.100 -11.892 3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 458 -8.035 -12.908 2.161 1.00 0.00 H new ATOM 521 N SER A 459 -3.911 -5.707 2.781 1.00 0.00 N ATOM 522 CA SER A 459 -4.470 -4.965 3.898 1.00 0.00 C ATOM 523 C SER A 459 -3.815 -3.596 3.988 1.00 0.00 C ATOM 524 O SER A 459 -4.491 -2.570 4.036 1.00 0.00 O ATOM 525 CB SER A 459 -4.168 -5.714 5.195 1.00 0.00 C ATOM 526 OG SER A 459 -4.925 -5.161 6.251 1.00 0.00 O ATOM 0 H SER A 459 -3.303 -6.479 3.056 1.00 0.00 H new ATOM 0 HA SER A 459 -5.545 -4.858 3.750 1.00 0.00 H new ATOM 0 HB2 SER A 459 -4.406 -6.772 5.079 1.00 0.00 H new ATOM 0 HB3 SER A 459 -3.104 -5.649 5.424 1.00 0.00 H new ATOM 0 HG SER A 459 -4.731 -5.644 7.081 1.00 0.00 H new ATOM 532 N CYS A 460 -2.482 -3.611 4.007 1.00 0.00 N ATOM 533 CA CYS A 460 -1.660 -2.446 4.233 1.00 0.00 C ATOM 534 C CYS A 460 -1.587 -1.583 2.970 1.00 0.00 C ATOM 535 O CYS A 460 -1.324 -0.383 3.044 1.00 0.00 O ATOM 536 CB CYS A 460 -0.287 -2.955 4.668 1.00 0.00 C ATOM 537 SG CYS A 460 -0.482 -4.124 6.045 1.00 0.00 S ATOM 0 H CYS A 460 -1.940 -4.462 3.860 1.00 0.00 H new ATOM 0 HA CYS A 460 -2.080 -1.804 5.008 1.00 0.00 H new ATOM 0 HB2 CYS A 460 0.214 -3.442 3.831 1.00 0.00 H new ATOM 0 HB3 CYS A 460 0.343 -2.119 4.973 1.00 0.00 H new ATOM 0 HG CYS A 460 -0.499 -5.339 5.584 1.00 0.00 H new ATOM 542 N TRP A 461 -1.828 -2.188 1.799 1.00 0.00 N ATOM 543 CA TRP A 461 -1.848 -1.456 0.549 1.00 0.00 C ATOM 544 C TRP A 461 -3.067 -0.545 0.512 1.00 0.00 C ATOM 545 O TRP A 461 -2.934 0.644 0.240 1.00 0.00 O ATOM 546 CB TRP A 461 -1.864 -2.418 -0.641 1.00 0.00 C ATOM 547 CG TRP A 461 -1.894 -1.720 -1.964 1.00 0.00 C ATOM 548 CD1 TRP A 461 -3.006 -1.331 -2.627 1.00 0.00 C ATOM 549 CD2 TRP A 461 -0.774 -1.303 -2.798 1.00 0.00 C ATOM 550 NE1 TRP A 461 -2.651 -0.682 -3.790 1.00 0.00 N ATOM 551 CE2 TRP A 461 -1.282 -0.614 -3.938 1.00 0.00 C ATOM 552 CE3 TRP A 461 0.625 -1.416 -2.693 1.00 0.00 C ATOM 553 CZ2 TRP A 461 -0.451 -0.035 -4.903 1.00 0.00 C ATOM 554 CZ3 TRP A 461 1.467 -0.862 -3.667 1.00 0.00 C ATOM 555 CH2 TRP A 461 0.938 -0.166 -4.765 1.00 0.00 C ATOM 0 H TRP A 461 -2.011 -3.187 1.703 1.00 0.00 H new ATOM 0 HA TRP A 461 -0.945 -0.850 0.480 1.00 0.00 H new ATOM 0 HB2 TRP A 461 -0.982 -3.057 -0.595 1.00 0.00 H new ATOM 0 HB3 TRP A 461 -2.734 -3.069 -0.561 1.00 0.00 H new ATOM 0 HD1 TRP A 461 -4.019 -1.503 -2.296 1.00 0.00 H new ATOM 0 HE1 TRP A 461 -3.319 -0.299 -4.459 1.00 0.00 H new ATOM 0 HE3 TRP A 461 1.056 -1.937 -1.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 -0.872 0.503 -5.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 2.537 -0.972 -3.571 1.00 0.00 H new ATOM 0 HH2 TRP A 461 1.599 0.267 -5.501 1.00 0.00 H new ATOM 566 N HIS A 462 -4.259 -1.086 0.787 1.00 0.00 N ATOM 567 CA HIS A 462 -5.468 -0.275 0.782 1.00 0.00 C ATOM 568 C HIS A 462 -5.547 0.587 2.042 1.00 0.00 C ATOM 569 O HIS A 462 -6.407 1.457 2.148 1.00 0.00 O ATOM 570 CB HIS A 462 -6.696 -1.177 0.648 1.00 0.00 C ATOM 571 CG HIS A 462 -6.749 -1.905 -0.670 1.00 0.00 C ATOM 572 ND1 HIS A 462 -6.636 -1.305 -1.928 1.00 0.00 N ATOM 573 CD2 HIS A 462 -6.915 -3.251 -0.829 1.00 0.00 C ATOM 574 CE1 HIS A 462 -6.735 -2.310 -2.810 1.00 0.00 C ATOM 575 NE2 HIS A 462 -6.905 -3.487 -2.182 1.00 0.00 N ATOM 0 H HIS A 462 -4.406 -2.070 1.012 1.00 0.00 H new ATOM 0 HA HIS A 462 -5.440 0.399 -0.074 1.00 0.00 H new ATOM 0 HB2 HIS A 462 -6.696 -1.905 1.459 1.00 0.00 H new ATOM 0 HB3 HIS A 462 -7.597 -0.574 0.761 1.00 0.00 H new ATOM 0 HD2 HIS A 462 -7.031 -3.985 -0.045 1.00 0.00 H new ATOM 0 HE1 HIS A 462 -6.685 -2.190 -3.882 1.00 0.00 H new ATOM 0 HE2 HIS A 462 -7.008 -4.396 -2.632 1.00 0.00 H new ATOM 583 N TRP A 463 -4.651 0.354 3.002 1.00 0.00 N ATOM 584 CA TRP A 463 -4.563 1.152 4.212 1.00 0.00 C ATOM 585 C TRP A 463 -3.765 2.439 3.974 1.00 0.00 C ATOM 586 O TRP A 463 -3.924 3.398 4.730 1.00 0.00 O ATOM 587 CB TRP A 463 -3.918 0.290 5.294 1.00 0.00 C ATOM 588 CG TRP A 463 -3.543 0.986 6.560 1.00 0.00 C ATOM 589 CD1 TRP A 463 -4.350 1.191 7.619 1.00 0.00 C ATOM 590 CD2 TRP A 463 -2.259 1.564 6.927 1.00 0.00 C ATOM 591 NE1 TRP A 463 -3.664 1.871 8.608 1.00 0.00 N ATOM 592 CE2 TRP A 463 -2.361 2.126 8.230 1.00 0.00 C ATOM 593 CE3 TRP A 463 -1.012 1.659 6.285 1.00 0.00 C ATOM 594 CZ2 TRP A 463 -1.281 2.756 8.858 1.00 0.00 C ATOM 595 CZ3 TRP A 463 0.076 2.284 6.908 1.00 0.00 C ATOM 596 CH2 TRP A 463 -0.054 2.837 8.189 1.00 0.00 C ATOM 0 H TRP A 463 -3.965 -0.399 2.956 1.00 0.00 H new ATOM 0 HA TRP A 463 -5.559 1.462 4.528 1.00 0.00 H new ATOM 0 HB2 TRP A 463 -4.604 -0.520 5.540 1.00 0.00 H new ATOM 0 HB3 TRP A 463 -3.021 -0.168 4.877 1.00 0.00 H new ATOM 0 HD1 TRP A 463 -5.380 0.872 7.685 1.00 0.00 H new ATOM 0 HE1 TRP A 463 -4.069 2.149 9.502 1.00 0.00 H new ATOM 0 HE3 TRP A 463 -0.891 1.243 5.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 -1.393 3.175 9.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 1.025 2.340 6.396 1.00 0.00 H new ATOM 0 HH2 TRP A 463 0.789 3.323 8.658 1.00 0.00 H new ATOM 607 N ARG A 464 -2.914 2.481 2.938 1.00 0.00 N ATOM 608 CA ARG A 464 -2.137 3.679 2.627 1.00 0.00 C ATOM 609 C ARG A 464 -2.417 4.230 1.227 1.00 0.00 C ATOM 610 O ARG A 464 -2.098 5.381 0.955 1.00 0.00 O ATOM 611 CB ARG A 464 -0.652 3.367 2.811 1.00 0.00 C ATOM 612 CG ARG A 464 0.199 4.633 2.721 1.00 0.00 C ATOM 613 CD ARG A 464 1.622 4.299 3.164 1.00 0.00 C ATOM 614 NE ARG A 464 2.488 5.484 3.191 1.00 0.00 N ATOM 615 CZ ARG A 464 2.445 6.429 4.135 1.00 0.00 C ATOM 616 NH1 ARG A 464 1.569 6.364 5.136 1.00 0.00 N ATOM 617 NH2 ARG A 464 3.286 7.457 4.079 1.00 0.00 N ATOM 0 H ARG A 464 -2.750 1.698 2.305 1.00 0.00 H new ATOM 0 HA ARG A 464 -2.442 4.466 3.317 1.00 0.00 H new ATOM 0 HB2 ARG A 464 -0.496 2.890 3.779 1.00 0.00 H new ATOM 0 HB3 ARG A 464 -0.331 2.656 2.050 1.00 0.00 H new ATOM 0 HG2 ARG A 464 0.201 5.015 1.700 1.00 0.00 H new ATOM 0 HG3 ARG A 464 -0.220 5.416 3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 464 1.595 3.848 4.156 1.00 0.00 H new ATOM 0 HD3 ARG A 464 2.046 3.557 2.488 1.00 0.00 H new ATOM 0 HE ARG A 464 3.168 5.593 2.439 1.00 0.00 H new ATOM 0 HH11 ARG A 464 0.915 5.583 5.192 1.00 0.00 H new ATOM 0 HH12 ARG A 464 1.552 7.095 5.847 1.00 0.00 H new ATOM 0 HH21 ARG A 464 3.961 7.523 3.317 1.00 0.00 H new ATOM 0 HH22 ARG A 464 3.256 8.180 4.798 1.00 0.00 H new ATOM 631 N HIS A 465 -3.011 3.429 0.339 1.00 0.00 N ATOM 632 CA HIS A 465 -3.259 3.846 -1.037 1.00 0.00 C ATOM 633 C HIS A 465 -4.739 4.122 -1.314 1.00 0.00 C ATOM 634 O HIS A 465 -5.107 4.370 -2.459 1.00 0.00 O ATOM 635 CB HIS A 465 -2.688 2.808 -2.002 1.00 0.00 C ATOM 636 CG HIS A 465 -1.194 2.647 -1.872 1.00 0.00 C ATOM 637 ND1 HIS A 465 -0.526 1.482 -1.586 1.00 0.00 N ATOM 638 CD2 HIS A 465 -0.250 3.625 -2.020 1.00 0.00 C ATOM 639 CE1 HIS A 465 0.791 1.749 -1.579 1.00 0.00 C ATOM 640 NE2 HIS A 465 1.019 3.047 -1.851 1.00 0.00 N ATOM 0 H HIS A 465 -3.329 2.484 0.553 1.00 0.00 H new ATOM 0 HA HIS A 465 -2.747 4.795 -1.195 1.00 0.00 H new ATOM 0 HB2 HIS A 465 -3.169 1.847 -1.821 1.00 0.00 H new ATOM 0 HB3 HIS A 465 -2.930 3.098 -3.025 1.00 0.00 H new ATOM 0 HD2 HIS A 465 -0.447 4.666 -2.231 1.00 0.00 H new ATOM 0 HE1 HIS A 465 1.563 1.020 -1.382 1.00 0.00 H new ATOM 0 HE2 HIS A 465 1.924 3.513 -1.920 1.00 0.00 H new ATOM 648 N SER A 466 -5.590 4.084 -0.285 1.00 0.00 N ATOM 649 CA SER A 466 -7.010 4.374 -0.438 1.00 0.00 C ATOM 650 C SER A 466 -7.319 5.834 -0.114 1.00 0.00 C ATOM 651 O SER A 466 -8.453 6.280 -0.283 1.00 0.00 O ATOM 652 CB SER A 466 -7.820 3.425 0.443 1.00 0.00 C ATOM 653 OG SER A 466 -9.201 3.569 0.185 1.00 0.00 O ATOM 0 H SER A 466 -5.313 3.853 0.669 1.00 0.00 H new ATOM 0 HA SER A 466 -7.291 4.216 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 466 -7.514 2.396 0.256 1.00 0.00 H new ATOM 0 HB3 SER A 466 -7.617 3.632 1.494 1.00 0.00 H new ATOM 0 HG SER A 466 -9.397 4.504 -0.033 1.00 0.00 H new ATOM 659 N MET A 467 -6.321 6.587 0.355 1.00 0.00 N ATOM 660 CA MET A 467 -6.492 7.994 0.684 1.00 0.00 C ATOM 661 C MET A 467 -6.436 8.850 -0.576 1.00 0.00 C ATOM 662 O MET A 467 -5.852 8.448 -1.584 1.00 0.00 O ATOM 663 CB MET A 467 -5.443 8.423 1.710 1.00 0.00 C ATOM 664 CG MET A 467 -4.023 8.291 1.155 1.00 0.00 C ATOM 665 SD MET A 467 -2.717 8.725 2.333 1.00 0.00 S ATOM 666 CE MET A 467 -2.998 7.447 3.585 1.00 0.00 C ATOM 0 H MET A 467 -5.377 6.235 0.515 1.00 0.00 H new ATOM 0 HA MET A 467 -7.476 8.140 1.131 1.00 0.00 H new ATOM 0 HB2 MET A 467 -5.624 9.457 2.005 1.00 0.00 H new ATOM 0 HB3 MET A 467 -5.541 7.813 2.608 1.00 0.00 H new ATOM 0 HG2 MET A 467 -3.870 7.264 0.823 1.00 0.00 H new ATOM 0 HG3 MET A 467 -3.929 8.928 0.276 1.00 0.00 H new ATOM 0 HE1 MET A 467 -2.049 7.176 4.048 1.00 0.00 H new ATOM 0 HE2 MET A 467 -3.678 7.828 4.347 1.00 0.00 H new ATOM 0 HE3 MET A 467 -3.436 6.567 3.115 1.00 0.00 H new ATOM 676 N GLU A 468 -7.045 10.035 -0.524 1.00 0.00 N ATOM 677 CA GLU A 468 -7.105 10.942 -1.657 1.00 0.00 C ATOM 678 C GLU A 468 -5.776 11.686 -1.815 1.00 0.00 C ATOM 679 O GLU A 468 -5.688 12.884 -1.548 1.00 0.00 O ATOM 680 CB GLU A 468 -8.304 11.888 -1.491 1.00 0.00 C ATOM 681 CG GLU A 468 -8.550 12.731 -2.747 1.00 0.00 C ATOM 682 CD GLU A 468 -8.858 11.854 -3.957 1.00 0.00 C ATOM 683 OE1 GLU A 468 -10.036 11.452 -4.098 1.00 0.00 O ATOM 684 OE2 GLU A 468 -7.913 11.593 -4.736 1.00 0.00 O ATOM 0 H GLU A 468 -7.511 10.389 0.312 1.00 0.00 H new ATOM 0 HA GLU A 468 -7.256 10.381 -2.579 1.00 0.00 H new ATOM 0 HB2 GLU A 468 -9.197 11.305 -1.265 1.00 0.00 H new ATOM 0 HB3 GLU A 468 -8.130 12.547 -0.640 1.00 0.00 H new ATOM 0 HG2 GLU A 468 -9.381 13.415 -2.571 1.00 0.00 H new ATOM 0 HG3 GLU A 468 -7.672 13.343 -2.954 1.00 0.00 H new ATOM 691 N GLY A 469 -4.737 10.964 -2.250 1.00 0.00 N ATOM 692 CA GLY A 469 -3.431 11.551 -2.501 1.00 0.00 C ATOM 693 C GLY A 469 -2.440 10.558 -3.108 1.00 0.00 C ATOM 694 O GLY A 469 -1.513 10.980 -3.799 1.00 0.00 O ATOM 0 H GLY A 469 -4.785 9.962 -2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 469 -3.544 12.401 -3.173 1.00 0.00 H new ATOM 0 HA3 GLY A 469 -3.025 11.936 -1.565 1.00 0.00 H new ATOM 698 N LEU A 470 -2.622 9.252 -2.863 1.00 0.00 N ATOM 699 CA LEU A 470 -1.736 8.215 -3.389 1.00 0.00 C ATOM 700 C LEU A 470 -2.480 7.270 -4.331 1.00 0.00 C ATOM 701 O LEU A 470 -2.060 6.132 -4.534 1.00 0.00 O ATOM 702 CB LEU A 470 -1.049 7.447 -2.253 1.00 0.00 C ATOM 703 CG LEU A 470 -0.260 8.331 -1.283 1.00 0.00 C ATOM 704 CD1 LEU A 470 0.490 7.457 -0.279 1.00 0.00 C ATOM 705 CD2 LEU A 470 0.756 9.221 -1.992 1.00 0.00 C ATOM 0 H LEU A 470 -3.388 8.890 -2.295 1.00 0.00 H new ATOM 0 HA LEU A 470 -0.959 8.709 -3.972 1.00 0.00 H new ATOM 0 HB2 LEU A 470 -1.805 6.897 -1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 470 -0.373 6.709 -2.685 1.00 0.00 H new ATOM 0 HG LEU A 470 -0.987 8.972 -0.783 1.00 0.00 H new ATOM 0 HD11 LEU A 470 1.050 8.091 0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 470 -0.223 6.854 0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 470 1.180 6.802 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 470 1.286 9.826 -1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 470 1.470 8.599 -2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 470 0.239 9.875 -2.694 1.00 0.00 H new ATOM 717 N ARG A 471 -3.593 7.739 -4.913 1.00 0.00 N ATOM 718 CA ARG A 471 -4.422 6.951 -5.821 1.00 0.00 C ATOM 719 C ARG A 471 -3.720 6.695 -7.156 1.00 0.00 C ATOM 720 O ARG A 471 -4.260 5.997 -8.012 1.00 0.00 O ATOM 721 CB ARG A 471 -5.751 7.677 -6.065 1.00 0.00 C ATOM 722 CG ARG A 471 -6.549 7.896 -4.775 1.00 0.00 C ATOM 723 CD ARG A 471 -6.955 6.570 -4.132 1.00 0.00 C ATOM 724 NE ARG A 471 -7.852 5.806 -5.012 1.00 0.00 N ATOM 725 CZ ARG A 471 -7.846 4.476 -5.132 1.00 0.00 C ATOM 726 NH1 ARG A 471 -6.992 3.724 -4.441 1.00 0.00 N ATOM 727 NH2 ARG A 471 -8.704 3.884 -5.955 1.00 0.00 N ATOM 0 H ARG A 471 -3.942 8.686 -4.762 1.00 0.00 H new ATOM 0 HA ARG A 471 -4.605 5.984 -5.352 1.00 0.00 H new ATOM 0 HB2 ARG A 471 -5.553 8.641 -6.534 1.00 0.00 H new ATOM 0 HB3 ARG A 471 -6.353 7.099 -6.766 1.00 0.00 H new ATOM 0 HG2 ARG A 471 -5.951 8.475 -4.071 1.00 0.00 H new ATOM 0 HG3 ARG A 471 -7.441 8.483 -4.994 1.00 0.00 H new ATOM 0 HD2 ARG A 471 -6.064 5.980 -3.915 1.00 0.00 H new ATOM 0 HD3 ARG A 471 -7.451 6.761 -3.180 1.00 0.00 H new ATOM 0 HE ARG A 471 -8.527 6.329 -5.570 1.00 0.00 H new ATOM 0 HH11 ARG A 471 -6.326 4.162 -3.805 1.00 0.00 H new ATOM 0 HH12 ARG A 471 -7.004 2.710 -4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 471 -9.365 4.445 -6.493 1.00 0.00 H new ATOM 0 HH22 ARG A 471 -8.702 2.868 -6.049 1.00 0.00 H new ATOM 741 N HIS A 472 -2.524 7.263 -7.338 1.00 0.00 N ATOM 742 CA HIS A 472 -1.760 7.143 -8.568 1.00 0.00 C ATOM 743 C HIS A 472 -0.758 5.987 -8.516 1.00 0.00 C ATOM 744 O HIS A 472 -0.071 5.732 -9.503 1.00 0.00 O ATOM 745 CB HIS A 472 -1.056 8.473 -8.839 1.00 0.00 C ATOM 746 CG HIS A 472 -0.088 8.856 -7.751 1.00 0.00 C ATOM 747 ND1 HIS A 472 -0.438 9.313 -6.478 1.00 0.00 N ATOM 748 CD2 HIS A 472 1.271 8.804 -7.852 1.00 0.00 C ATOM 749 CE1 HIS A 472 0.726 9.526 -5.844 1.00 0.00 C ATOM 750 NE2 HIS A 472 1.769 9.237 -6.645 1.00 0.00 N ATOM 0 H HIS A 472 -2.060 7.824 -6.623 1.00 0.00 H new ATOM 0 HA HIS A 472 -2.444 6.914 -9.385 1.00 0.00 H new ATOM 0 HB2 HIS A 472 -0.522 8.409 -9.787 1.00 0.00 H new ATOM 0 HB3 HIS A 472 -1.804 9.259 -8.946 1.00 0.00 H new ATOM 0 HD2 HIS A 472 1.844 8.486 -8.711 1.00 0.00 H new ATOM 0 HE1 HIS A 472 0.814 9.881 -4.828 1.00 0.00 H new ATOM 0 HE2 HIS A 472 2.755 9.324 -6.400 1.00 0.00 H new ATOM 758 N HIS A 473 -0.662 5.284 -7.382 1.00 0.00 N ATOM 759 CA HIS A 473 0.241 4.150 -7.241 1.00 0.00 C ATOM 760 C HIS A 473 -0.375 2.900 -7.865 1.00 0.00 C ATOM 761 O HIS A 473 -1.595 2.801 -8.003 1.00 0.00 O ATOM 762 CB HIS A 473 0.553 3.916 -5.762 1.00 0.00 C ATOM 763 CG HIS A 473 1.275 5.060 -5.095 1.00 0.00 C ATOM 764 ND1 HIS A 473 1.597 5.130 -3.736 1.00 0.00 N ATOM 765 CD2 HIS A 473 1.715 6.193 -5.714 1.00 0.00 C ATOM 766 CE1 HIS A 473 2.188 6.326 -3.569 1.00 0.00 C ATOM 767 NE2 HIS A 473 2.281 6.974 -4.740 1.00 0.00 N ATOM 0 H HIS A 473 -1.207 5.488 -6.544 1.00 0.00 H new ATOM 0 HA HIS A 473 1.171 4.369 -7.765 1.00 0.00 H new ATOM 0 HB2 HIS A 473 -0.380 3.730 -5.230 1.00 0.00 H new ATOM 0 HB3 HIS A 473 1.158 3.014 -5.668 1.00 0.00 H new ATOM 0 HD2 HIS A 473 1.633 6.428 -6.765 1.00 0.00 H new ATOM 0 HE1 HIS A 473 2.539 6.712 -2.623 1.00 0.00 H new ATOM 0 HE2 HIS A 473 2.702 7.892 -4.882 1.00 0.00 H new ATOM 775 N SER A 474 0.478 1.945 -8.238 1.00 0.00 N ATOM 776 CA SER A 474 0.058 0.677 -8.816 1.00 0.00 C ATOM 777 C SER A 474 0.936 -0.443 -8.261 1.00 0.00 C ATOM 778 O SER A 474 2.094 -0.196 -7.927 1.00 0.00 O ATOM 779 CB SER A 474 0.173 0.727 -10.340 1.00 0.00 C ATOM 780 OG SER A 474 -0.668 1.734 -10.865 1.00 0.00 O ATOM 0 H SER A 474 1.490 2.035 -8.144 1.00 0.00 H new ATOM 0 HA SER A 474 -0.983 0.488 -8.554 1.00 0.00 H new ATOM 0 HB2 SER A 474 1.206 0.921 -10.627 1.00 0.00 H new ATOM 0 HB3 SER A 474 -0.099 -0.240 -10.763 1.00 0.00 H new ATOM 0 HG SER A 474 -0.583 1.755 -11.841 1.00 0.00 H new ATOM 786 N PRO A 475 0.408 -1.671 -8.160 1.00 0.00 N ATOM 787 CA PRO A 475 1.132 -2.817 -7.637 1.00 0.00 C ATOM 788 C PRO A 475 2.441 -3.080 -8.376 1.00 0.00 C ATOM 789 O PRO A 475 2.557 -2.807 -9.569 1.00 0.00 O ATOM 790 CB PRO A 475 0.178 -4.004 -7.777 1.00 0.00 C ATOM 791 CG PRO A 475 -1.202 -3.351 -7.769 1.00 0.00 C ATOM 792 CD PRO A 475 -0.951 -2.043 -8.509 1.00 0.00 C ATOM 0 HA PRO A 475 1.424 -2.640 -6.602 1.00 0.00 H new ATOM 0 HB2 PRO A 475 0.356 -4.556 -8.700 1.00 0.00 H new ATOM 0 HB3 PRO A 475 0.293 -4.711 -6.955 1.00 0.00 H new ATOM 0 HG2 PRO A 475 -1.946 -3.967 -8.274 1.00 0.00 H new ATOM 0 HG3 PRO A 475 -1.565 -3.181 -6.755 1.00 0.00 H new ATOM 0 HD2 PRO A 475 -1.061 -2.171 -9.586 1.00 0.00 H new ATOM 0 HD3 PRO A 475 -1.661 -1.274 -8.205 1.00 0.00 H new ATOM 800 N LEU A 476 3.425 -3.617 -7.652 1.00 0.00 N ATOM 801 CA LEU A 476 4.734 -3.972 -8.183 1.00 0.00 C ATOM 802 C LEU A 476 5.198 -5.280 -7.546 1.00 0.00 C ATOM 803 O LEU A 476 4.642 -5.720 -6.542 1.00 0.00 O ATOM 804 CB LEU A 476 5.744 -2.859 -7.878 1.00 0.00 C ATOM 805 CG LEU A 476 5.448 -1.539 -8.599 1.00 0.00 C ATOM 806 CD1 LEU A 476 6.385 -0.457 -8.072 1.00 0.00 C ATOM 807 CD2 LEU A 476 5.680 -1.681 -10.100 1.00 0.00 C ATOM 0 H LEU A 476 3.327 -3.820 -6.657 1.00 0.00 H new ATOM 0 HA LEU A 476 4.664 -4.096 -9.264 1.00 0.00 H new ATOM 0 HB2 LEU A 476 5.759 -2.679 -6.803 1.00 0.00 H new ATOM 0 HB3 LEU A 476 6.741 -3.199 -8.158 1.00 0.00 H new ATOM 0 HG LEU A 476 4.407 -1.273 -8.417 1.00 0.00 H new ATOM 0 HD11 LEU A 476 6.178 0.484 -8.582 1.00 0.00 H new ATOM 0 HD12 LEU A 476 6.229 -0.331 -7.001 1.00 0.00 H new ATOM 0 HD13 LEU A 476 7.419 -0.750 -8.256 1.00 0.00 H new ATOM 0 HD21 LEU A 476 5.464 -0.733 -10.593 1.00 0.00 H new ATOM 0 HD22 LEU A 476 6.718 -1.957 -10.283 1.00 0.00 H new ATOM 0 HD23 LEU A 476 5.023 -2.455 -10.498 1.00 0.00 H new