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 -139:sc= -0.251 USER MOD Set 1.2: A 452 CYS SG : rot -157:sc= 1.54 USER MOD Set 1.3: A 465 HIS : no HE2:sc= 1.59 K(o=-0.15,f=-20!) USER MOD Set 1.4: A 472 HIS : no HD1:sc= -0.186 K(o=-0.15,f=-2.8!) USER MOD Set 1.5: A 473 HIS : no HE2:sc= -2.85 K(o=-0.15,f=-13!) USER MOD Set 2.1: A 435 CYS SG : rot -162:sc= -0.277! USER MOD Set 2.2: A 438 CYS SG : rot 155:sc= 1.4 USER MOD Set 2.3: A 457 CYS SG : rot -20:sc= 0.971 USER MOD Set 2.4: A 460 CYS SG : rot -171:sc= 0.915! USER MOD Single : A 436 HIS : no HD1:sc= -0.144 X(o=-0.14,f=-0.14) USER MOD Single : A 439 SER OG : rot 180:sc= 0 USER MOD Single : A 440 SER OG : rot 73:sc= 0.979 USER MOD Single : A 441 GLN : amide:sc= -1.19 X(o=-1.2,f=-1.5) USER MOD Single : A 450 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 454 LYS NZ :NH3+ 166:sc= -0.0181 (180deg=-0.218) 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=-0.094) USER MOD Single : A 466 SER OG : rot 94:sc= 1.25 USER MOD Single : A 467 MET CE :methyl 163:sc= -0.0419 (180deg=-0.407) USER MOD Single : A 474 SER OG : rot -120:sc= 0.779 USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 434 9.601 -8.444 5.311 1.00 0.00 N ATOM 127 CA LEU A 434 8.187 -8.626 5.599 1.00 0.00 C ATOM 128 C LEU A 434 7.386 -7.413 5.130 1.00 0.00 C ATOM 129 O LEU A 434 7.950 -6.390 4.744 1.00 0.00 O ATOM 130 CB LEU A 434 7.941 -8.790 7.105 1.00 0.00 C ATOM 131 CG LEU A 434 8.583 -9.992 7.804 1.00 0.00 C ATOM 132 CD1 LEU A 434 8.242 -11.292 7.087 1.00 0.00 C ATOM 133 CD2 LEU A 434 10.093 -9.848 7.943 1.00 0.00 C ATOM 0 HA LEU A 434 7.869 -9.525 5.072 1.00 0.00 H new ATOM 0 HB2 LEU A 434 8.292 -7.886 7.603 1.00 0.00 H new ATOM 0 HB3 LEU A 434 6.864 -8.845 7.265 1.00 0.00 H new ATOM 0 HG LEU A 434 8.164 -10.023 8.810 1.00 0.00 H new ATOM 0 HD11 LEU A 434 8.712 -12.128 7.606 1.00 0.00 H new ATOM 0 HD12 LEU A 434 7.161 -11.431 7.080 1.00 0.00 H new ATOM 0 HD13 LEU A 434 8.609 -11.249 6.062 1.00 0.00 H new ATOM 0 HD21 LEU A 434 10.498 -10.727 8.445 1.00 0.00 H new ATOM 0 HD22 LEU A 434 10.542 -9.756 6.954 1.00 0.00 H new ATOM 0 HD23 LEU A 434 10.321 -8.958 8.529 1.00 0.00 H new ATOM 145 N CYS A 435 6.056 -7.540 5.170 1.00 0.00 N ATOM 146 CA CYS A 435 5.154 -6.418 4.977 1.00 0.00 C ATOM 147 C CYS A 435 5.540 -5.319 5.966 1.00 0.00 C ATOM 148 O CYS A 435 5.795 -5.597 7.136 1.00 0.00 O ATOM 149 CB CYS A 435 3.727 -6.912 5.217 1.00 0.00 C ATOM 150 SG CYS A 435 2.571 -5.524 5.198 1.00 0.00 S ATOM 0 H CYS A 435 5.582 -8.427 5.338 1.00 0.00 H new ATOM 0 HA CYS A 435 5.218 -6.012 3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 435 3.451 -7.634 4.449 1.00 0.00 H new ATOM 0 HB3 CYS A 435 3.670 -7.428 6.175 1.00 0.00 H new ATOM 0 HG CYS A 435 1.455 -5.881 5.760 1.00 0.00 H new ATOM 155 N HIS A 436 5.587 -4.068 5.501 1.00 0.00 N ATOM 156 CA HIS A 436 6.077 -2.954 6.306 1.00 0.00 C ATOM 157 C HIS A 436 5.106 -2.564 7.420 1.00 0.00 C ATOM 158 O HIS A 436 5.460 -1.777 8.295 1.00 0.00 O ATOM 159 CB HIS A 436 6.346 -1.770 5.374 1.00 0.00 C ATOM 160 CG HIS A 436 6.948 -0.578 6.073 1.00 0.00 C ATOM 161 ND1 HIS A 436 6.426 0.721 6.049 1.00 0.00 N ATOM 162 CD2 HIS A 436 8.090 -0.589 6.819 1.00 0.00 C ATOM 163 CE1 HIS A 436 7.271 1.456 6.792 1.00 0.00 C ATOM 164 NE2 HIS A 436 8.274 0.699 7.267 1.00 0.00 N ATOM 0 H HIS A 436 5.288 -3.803 4.562 1.00 0.00 H new ATOM 0 HA HIS A 436 6.996 -3.261 6.805 1.00 0.00 H new ATOM 0 HB2 HIS A 436 7.017 -2.091 4.577 1.00 0.00 H new ATOM 0 HB3 HIS A 436 5.411 -1.470 4.902 1.00 0.00 H new ATOM 0 HD2 HIS A 436 8.724 -1.440 7.019 1.00 0.00 H new ATOM 0 HE1 HIS A 436 7.159 2.513 6.982 1.00 0.00 H new ATOM 0 HE2 HIS A 436 9.040 1.023 7.858 1.00 0.00 H new ATOM 172 N ILE A 437 3.885 -3.108 7.395 1.00 0.00 N ATOM 173 CA ILE A 437 2.855 -2.758 8.364 1.00 0.00 C ATOM 174 C ILE A 437 2.363 -3.995 9.110 1.00 0.00 C ATOM 175 O ILE A 437 1.898 -3.890 10.245 1.00 0.00 O ATOM 176 CB ILE A 437 1.686 -2.108 7.615 1.00 0.00 C ATOM 177 CG1 ILE A 437 2.145 -0.906 6.786 1.00 0.00 C ATOM 178 CG2 ILE A 437 0.585 -1.692 8.590 1.00 0.00 C ATOM 179 CD1 ILE A 437 2.690 0.246 7.632 1.00 0.00 C ATOM 0 H ILE A 437 3.589 -3.799 6.705 1.00 0.00 H new ATOM 0 HA ILE A 437 3.272 -2.067 9.097 1.00 0.00 H new ATOM 0 HB ILE A 437 1.284 -2.852 6.928 1.00 0.00 H new ATOM 0 HG12 ILE A 437 2.916 -1.230 6.087 1.00 0.00 H new ATOM 0 HG13 ILE A 437 1.307 -0.544 6.190 1.00 0.00 H new ATOM 0 HG21 ILE A 437 -0.235 -1.233 8.038 1.00 0.00 H new ATOM 0 HG22 ILE A 437 0.218 -2.570 9.121 1.00 0.00 H new ATOM 0 HG23 ILE A 437 0.986 -0.976 9.307 1.00 0.00 H new ATOM 0 HD11 ILE A 437 2.996 1.063 6.979 1.00 0.00 H new ATOM 0 HD12 ILE A 437 1.914 0.596 8.313 1.00 0.00 H new ATOM 0 HD13 ILE A 437 3.548 -0.100 8.208 1.00 0.00 H new ATOM 191 N CYS A 438 2.464 -5.164 8.475 1.00 0.00 N ATOM 192 CA CYS A 438 1.905 -6.390 9.017 1.00 0.00 C ATOM 193 C CYS A 438 2.990 -7.309 9.583 1.00 0.00 C ATOM 194 O CYS A 438 2.697 -8.134 10.445 1.00 0.00 O ATOM 195 CB CYS A 438 1.098 -7.069 7.911 1.00 0.00 C ATOM 196 SG CYS A 438 -0.018 -5.860 7.142 1.00 0.00 S ATOM 0 H CYS A 438 2.933 -5.281 7.577 1.00 0.00 H new ATOM 0 HA CYS A 438 1.251 -6.158 9.858 1.00 0.00 H new ATOM 0 HB2 CYS A 438 1.770 -7.487 7.161 1.00 0.00 H new ATOM 0 HB3 CYS A 438 0.524 -7.899 8.323 1.00 0.00 H new ATOM 0 HG CYS A 438 -0.293 -6.234 5.928 1.00 0.00 H new ATOM 201 N SER A 439 4.229 -7.163 9.100 1.00 0.00 N ATOM 202 CA SER A 439 5.399 -7.912 9.561 1.00 0.00 C ATOM 203 C SER A 439 5.102 -9.364 9.942 1.00 0.00 C ATOM 204 O SER A 439 5.512 -9.828 11.005 1.00 0.00 O ATOM 205 CB SER A 439 6.134 -7.160 10.670 1.00 0.00 C ATOM 206 OG SER A 439 5.252 -6.756 11.699 1.00 0.00 O ATOM 0 H SER A 439 4.450 -6.501 8.356 1.00 0.00 H new ATOM 0 HA SER A 439 6.066 -7.983 8.702 1.00 0.00 H new ATOM 0 HB2 SER A 439 6.913 -7.797 11.088 1.00 0.00 H new ATOM 0 HB3 SER A 439 6.629 -6.284 10.250 1.00 0.00 H new ATOM 0 HG SER A 439 5.755 -6.280 12.392 1.00 0.00 H new ATOM 212 N SER A 440 4.386 -10.081 9.072 1.00 0.00 N ATOM 213 CA SER A 440 3.975 -11.455 9.319 1.00 0.00 C ATOM 214 C SER A 440 4.287 -12.364 8.130 1.00 0.00 C ATOM 215 O SER A 440 4.295 -13.584 8.276 1.00 0.00 O ATOM 216 CB SER A 440 2.476 -11.465 9.593 1.00 0.00 C ATOM 217 OG SER A 440 2.199 -10.887 10.850 1.00 0.00 O ATOM 0 H SER A 440 4.076 -9.717 8.171 1.00 0.00 H new ATOM 0 HA SER A 440 4.530 -11.838 10.176 1.00 0.00 H new ATOM 0 HB2 SER A 440 1.954 -10.915 8.810 1.00 0.00 H new ATOM 0 HB3 SER A 440 2.102 -12.489 9.567 1.00 0.00 H new ATOM 0 HG SER A 440 2.333 -9.917 10.801 1.00 0.00 H new ATOM 223 N GLN A 441 4.542 -11.778 6.956 1.00 0.00 N ATOM 224 CA GLN A 441 4.900 -12.508 5.752 1.00 0.00 C ATOM 225 C GLN A 441 5.620 -11.571 4.791 1.00 0.00 C ATOM 226 O GLN A 441 5.457 -10.355 4.900 1.00 0.00 O ATOM 227 CB GLN A 441 3.648 -13.081 5.066 1.00 0.00 C ATOM 228 CG GLN A 441 2.620 -12.023 4.656 1.00 0.00 C ATOM 229 CD GLN A 441 1.907 -11.395 5.848 1.00 0.00 C ATOM 230 OE1 GLN A 441 1.203 -12.074 6.590 1.00 0.00 O ATOM 231 NE2 GLN A 441 2.088 -10.091 6.045 1.00 0.00 N ATOM 0 H GLN A 441 4.503 -10.768 6.821 1.00 0.00 H new ATOM 0 HA GLN A 441 5.553 -13.336 6.028 1.00 0.00 H new ATOM 0 HB2 GLN A 441 3.955 -13.637 4.180 1.00 0.00 H new ATOM 0 HB3 GLN A 441 3.172 -13.793 5.740 1.00 0.00 H new ATOM 0 HG2 GLN A 441 3.120 -11.241 4.085 1.00 0.00 H new ATOM 0 HG3 GLN A 441 1.882 -12.478 3.996 1.00 0.00 H new ATOM 0 HE21 GLN A 441 2.680 -9.556 5.409 1.00 0.00 H new ATOM 0 HE22 GLN A 441 1.635 -9.626 6.832 1.00 0.00 H new ATOM 240 N PRO A 442 6.407 -12.108 3.852 1.00 0.00 N ATOM 241 CA PRO A 442 6.980 -11.327 2.775 1.00 0.00 C ATOM 242 C PRO A 442 5.835 -10.828 1.897 1.00 0.00 C ATOM 243 O PRO A 442 5.222 -11.599 1.159 1.00 0.00 O ATOM 244 CB PRO A 442 7.915 -12.285 2.033 1.00 0.00 C ATOM 245 CG PRO A 442 7.318 -13.661 2.317 1.00 0.00 C ATOM 246 CD PRO A 442 6.783 -13.505 3.742 1.00 0.00 C ATOM 0 HA PRO A 442 7.539 -10.451 3.106 1.00 0.00 H new ATOM 0 HB2 PRO A 442 7.941 -12.072 0.964 1.00 0.00 H new ATOM 0 HB3 PRO A 442 8.939 -12.209 2.398 1.00 0.00 H new ATOM 0 HG2 PRO A 442 6.526 -13.913 1.612 1.00 0.00 H new ATOM 0 HG3 PRO A 442 8.067 -14.450 2.249 1.00 0.00 H new ATOM 0 HD2 PRO A 442 5.928 -14.159 3.916 1.00 0.00 H new ATOM 0 HD3 PRO A 442 7.541 -13.769 4.479 1.00 0.00 H new ATOM 254 N GLY A 443 5.548 -9.527 1.984 1.00 0.00 N ATOM 255 CA GLY A 443 4.452 -8.904 1.264 1.00 0.00 C ATOM 256 C GLY A 443 4.482 -9.239 -0.226 1.00 0.00 C ATOM 257 O GLY A 443 5.546 -9.205 -0.846 1.00 0.00 O ATOM 0 H GLY A 443 6.079 -8.877 2.563 1.00 0.00 H new ATOM 0 HA2 GLY A 443 3.504 -9.233 1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 443 4.501 -7.823 1.394 1.00 0.00 H new ATOM 261 N PRO A 444 3.321 -9.565 -0.808 1.00 0.00 N ATOM 262 CA PRO A 444 3.178 -9.924 -2.206 1.00 0.00 C ATOM 263 C PRO A 444 3.270 -8.698 -3.112 1.00 0.00 C ATOM 264 O PRO A 444 3.313 -8.843 -4.332 1.00 0.00 O ATOM 265 CB PRO A 444 1.795 -10.560 -2.300 1.00 0.00 C ATOM 266 CG PRO A 444 1.003 -9.792 -1.243 1.00 0.00 C ATOM 267 CD PRO A 444 2.035 -9.606 -0.136 1.00 0.00 C ATOM 0 HA PRO A 444 3.971 -10.596 -2.534 1.00 0.00 H new ATOM 0 HB2 PRO A 444 1.362 -10.445 -3.294 1.00 0.00 H new ATOM 0 HB3 PRO A 444 1.825 -11.629 -2.087 1.00 0.00 H new ATOM 0 HG2 PRO A 444 0.637 -8.838 -1.622 1.00 0.00 H new ATOM 0 HG3 PRO A 444 0.134 -10.353 -0.899 1.00 0.00 H new ATOM 0 HD2 PRO A 444 1.853 -8.686 0.420 1.00 0.00 H new ATOM 0 HD3 PRO A 444 1.993 -10.425 0.582 1.00 0.00 H new ATOM 275 N PHE A 445 3.300 -7.494 -2.529 1.00 0.00 N ATOM 276 CA PHE A 445 3.368 -6.251 -3.284 1.00 0.00 C ATOM 277 C PHE A 445 4.473 -5.342 -2.753 1.00 0.00 C ATOM 278 O PHE A 445 4.875 -5.452 -1.596 1.00 0.00 O ATOM 279 CB PHE A 445 2.022 -5.527 -3.214 1.00 0.00 C ATOM 280 CG PHE A 445 0.840 -6.341 -3.690 1.00 0.00 C ATOM 281 CD1 PHE A 445 0.780 -6.789 -5.015 1.00 0.00 C ATOM 282 CD2 PHE A 445 -0.206 -6.644 -2.803 1.00 0.00 C ATOM 283 CE1 PHE A 445 -0.318 -7.535 -5.458 1.00 0.00 C ATOM 284 CE2 PHE A 445 -1.306 -7.394 -3.245 1.00 0.00 C ATOM 285 CZ PHE A 445 -1.363 -7.837 -4.573 1.00 0.00 C ATOM 0 H PHE A 445 3.277 -7.361 -1.518 1.00 0.00 H new ATOM 0 HA PHE A 445 3.598 -6.495 -4.321 1.00 0.00 H new ATOM 0 HB2 PHE A 445 1.843 -5.221 -2.183 1.00 0.00 H new ATOM 0 HB3 PHE A 445 2.083 -4.617 -3.811 1.00 0.00 H new ATOM 0 HD1 PHE A 445 1.584 -6.558 -5.698 1.00 0.00 H new ATOM 0 HD2 PHE A 445 -0.163 -6.299 -1.780 1.00 0.00 H new ATOM 0 HE1 PHE A 445 -0.361 -7.878 -6.481 1.00 0.00 H new ATOM 0 HE2 PHE A 445 -2.109 -7.630 -2.562 1.00 0.00 H new ATOM 0 HZ PHE A 445 -2.212 -8.411 -4.915 1.00 0.00 H new ATOM 295 N PHE A 446 4.949 -4.444 -3.615 1.00 0.00 N ATOM 296 CA PHE A 446 5.895 -3.399 -3.255 1.00 0.00 C ATOM 297 C PHE A 446 5.441 -2.099 -3.904 1.00 0.00 C ATOM 298 O PHE A 446 5.025 -2.101 -5.063 1.00 0.00 O ATOM 299 CB PHE A 446 7.298 -3.790 -3.726 1.00 0.00 C ATOM 300 CG PHE A 446 8.369 -2.762 -3.432 1.00 0.00 C ATOM 301 CD1 PHE A 446 8.658 -1.753 -4.364 1.00 0.00 C ATOM 302 CD2 PHE A 446 9.084 -2.820 -2.226 1.00 0.00 C ATOM 303 CE1 PHE A 446 9.659 -0.809 -4.088 1.00 0.00 C ATOM 304 CE2 PHE A 446 10.084 -1.878 -1.951 1.00 0.00 C ATOM 305 CZ PHE A 446 10.369 -0.870 -2.879 1.00 0.00 C ATOM 0 H PHE A 446 4.681 -4.426 -4.599 1.00 0.00 H new ATOM 0 HA PHE A 446 5.930 -3.267 -2.174 1.00 0.00 H new ATOM 0 HB2 PHE A 446 7.577 -4.732 -3.253 1.00 0.00 H new ATOM 0 HB3 PHE A 446 7.270 -3.969 -4.801 1.00 0.00 H new ATOM 0 HD1 PHE A 446 8.110 -1.703 -5.293 1.00 0.00 H new ATOM 0 HD2 PHE A 446 8.862 -3.594 -1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 446 9.883 -0.035 -4.807 1.00 0.00 H new ATOM 0 HE2 PHE A 446 10.635 -1.930 -1.023 1.00 0.00 H new ATOM 0 HZ PHE A 446 11.135 -0.139 -2.665 1.00 0.00 H new ATOM 315 N CYS A 447 5.513 -0.988 -3.168 1.00 0.00 N ATOM 316 CA CYS A 447 5.102 0.308 -3.681 1.00 0.00 C ATOM 317 C CYS A 447 6.348 1.084 -4.106 1.00 0.00 C ATOM 318 O CYS A 447 7.200 1.410 -3.276 1.00 0.00 O ATOM 319 CB CYS A 447 4.280 1.024 -2.610 1.00 0.00 C ATOM 320 SG CYS A 447 3.460 2.476 -3.325 1.00 0.00 S ATOM 0 H CYS A 447 5.856 -0.967 -2.208 1.00 0.00 H new ATOM 0 HA CYS A 447 4.466 0.212 -4.561 1.00 0.00 H new ATOM 0 HB2 CYS A 447 3.536 0.344 -2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 447 4.927 1.329 -1.787 1.00 0.00 H new ATOM 0 HG CYS A 447 3.528 3.469 -2.489 1.00 0.00 H new ATOM 325 N ARG A 448 6.448 1.377 -5.405 1.00 0.00 N ATOM 326 CA ARG A 448 7.643 1.965 -6.000 1.00 0.00 C ATOM 327 C ARG A 448 7.659 3.492 -5.936 1.00 0.00 C ATOM 328 O ARG A 448 8.554 4.120 -6.498 1.00 0.00 O ATOM 329 CB ARG A 448 7.819 1.434 -7.425 1.00 0.00 C ATOM 330 CG ARG A 448 6.585 1.702 -8.292 1.00 0.00 C ATOM 331 CD ARG A 448 6.821 1.132 -9.689 1.00 0.00 C ATOM 332 NE ARG A 448 5.603 1.199 -10.506 1.00 0.00 N ATOM 333 CZ ARG A 448 5.575 0.996 -11.825 1.00 0.00 C ATOM 334 NH1 ARG A 448 6.693 0.739 -12.500 1.00 0.00 N ATOM 335 NH2 ARG A 448 4.422 1.051 -12.482 1.00 0.00 N ATOM 0 H ARG A 448 5.696 1.211 -6.074 1.00 0.00 H new ATOM 0 HA ARG A 448 8.502 1.657 -5.404 1.00 0.00 H new ATOM 0 HB2 ARG A 448 8.692 1.902 -7.881 1.00 0.00 H new ATOM 0 HB3 ARG A 448 8.013 0.362 -7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 448 5.704 1.244 -7.843 1.00 0.00 H new ATOM 0 HG3 ARG A 448 6.392 2.773 -8.351 1.00 0.00 H new ATOM 0 HD2 ARG A 448 7.621 1.686 -10.180 1.00 0.00 H new ATOM 0 HD3 ARG A 448 7.152 0.096 -9.610 1.00 0.00 H new ATOM 0 HE ARG A 448 4.723 1.414 -10.036 1.00 0.00 H new ATOM 0 HH11 ARG A 448 7.586 0.695 -12.009 1.00 0.00 H new ATOM 0 HH12 ARG A 448 6.657 0.586 -13.508 1.00 0.00 H new ATOM 0 HH21 ARG A 448 3.557 1.248 -11.979 1.00 0.00 H new ATOM 0 HH22 ARG A 448 4.401 0.896 -13.490 1.00 0.00 H new ATOM 349 N ASP A 449 6.686 4.101 -5.258 1.00 0.00 N ATOM 350 CA ASP A 449 6.646 5.543 -5.087 1.00 0.00 C ATOM 351 C ASP A 449 7.524 5.971 -3.913 1.00 0.00 C ATOM 352 O ASP A 449 7.793 5.182 -3.007 1.00 0.00 O ATOM 353 CB ASP A 449 5.198 5.986 -4.912 1.00 0.00 C ATOM 354 CG ASP A 449 4.425 5.792 -6.213 1.00 0.00 C ATOM 355 OD1 ASP A 449 3.982 4.651 -6.467 1.00 0.00 O ATOM 356 OD2 ASP A 449 4.283 6.799 -6.948 1.00 0.00 O ATOM 0 H ASP A 449 5.910 3.607 -4.816 1.00 0.00 H new ATOM 0 HA ASP A 449 7.049 6.032 -5.974 1.00 0.00 H new ATOM 0 HB2 ASP A 449 4.729 5.412 -4.113 1.00 0.00 H new ATOM 0 HB3 ASP A 449 5.164 7.034 -4.614 1.00 0.00 H new ATOM 361 N GLN A 450 7.974 7.228 -3.927 1.00 0.00 N ATOM 362 CA GLN A 450 8.944 7.731 -2.967 1.00 0.00 C ATOM 363 C GLN A 450 8.353 7.882 -1.562 1.00 0.00 C ATOM 364 O GLN A 450 9.105 7.957 -0.593 1.00 0.00 O ATOM 365 CB GLN A 450 9.486 9.060 -3.499 1.00 0.00 C ATOM 366 CG GLN A 450 10.653 9.587 -2.660 1.00 0.00 C ATOM 367 CD GLN A 450 11.251 10.841 -3.286 1.00 0.00 C ATOM 368 OE1 GLN A 450 11.000 11.954 -2.831 1.00 0.00 O ATOM 369 NE2 GLN A 450 12.051 10.676 -4.338 1.00 0.00 N ATOM 0 H GLN A 450 7.671 7.923 -4.609 1.00 0.00 H new ATOM 0 HA GLN A 450 9.755 7.010 -2.862 1.00 0.00 H new ATOM 0 HB2 GLN A 450 9.812 8.930 -4.531 1.00 0.00 H new ATOM 0 HB3 GLN A 450 8.685 9.799 -3.509 1.00 0.00 H new ATOM 0 HG2 GLN A 450 10.309 9.809 -1.650 1.00 0.00 H new ATOM 0 HG3 GLN A 450 11.420 8.818 -2.573 1.00 0.00 H new ATOM 0 HE21 GLN A 450 12.240 9.739 -4.693 1.00 0.00 H new ATOM 0 HE22 GLN A 450 12.474 11.487 -4.789 1.00 0.00 H new ATOM 378 N VAL A 451 7.023 7.924 -1.431 1.00 0.00 N ATOM 379 CA VAL A 451 6.389 8.070 -0.123 1.00 0.00 C ATOM 380 C VAL A 451 6.078 6.713 0.510 1.00 0.00 C ATOM 381 O VAL A 451 5.686 6.663 1.674 1.00 0.00 O ATOM 382 CB VAL A 451 5.125 8.934 -0.214 1.00 0.00 C ATOM 383 CG1 VAL A 451 5.442 10.318 -0.768 1.00 0.00 C ATOM 384 CG2 VAL A 451 4.076 8.275 -1.104 1.00 0.00 C ATOM 0 H VAL A 451 6.370 7.859 -2.212 1.00 0.00 H new ATOM 0 HA VAL A 451 7.101 8.579 0.526 1.00 0.00 H new ATOM 0 HB VAL A 451 4.732 9.033 0.798 1.00 0.00 H new ATOM 0 HG11 VAL A 451 4.527 10.907 -0.821 1.00 0.00 H new ATOM 0 HG12 VAL A 451 6.157 10.817 -0.114 1.00 0.00 H new ATOM 0 HG13 VAL A 451 5.869 10.221 -1.766 1.00 0.00 H new ATOM 0 HG21 VAL A 451 3.190 8.908 -1.152 1.00 0.00 H new ATOM 0 HG22 VAL A 451 4.481 8.142 -2.107 1.00 0.00 H new ATOM 0 HG23 VAL A 451 3.806 7.303 -0.690 1.00 0.00 H new ATOM 394 N CYS A 452 6.253 5.620 -0.244 1.00 0.00 N ATOM 395 CA CYS A 452 6.017 4.275 0.261 1.00 0.00 C ATOM 396 C CYS A 452 7.340 3.506 0.325 1.00 0.00 C ATOM 397 O CYS A 452 7.801 3.164 1.412 1.00 0.00 O ATOM 398 CB CYS A 452 4.998 3.557 -0.627 1.00 0.00 C ATOM 399 SG CYS A 452 3.444 4.491 -0.735 1.00 0.00 S ATOM 0 H CYS A 452 6.561 5.650 -1.216 1.00 0.00 H new ATOM 0 HA CYS A 452 5.607 4.329 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 452 5.414 3.422 -1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 452 4.800 2.563 -0.227 1.00 0.00 H new ATOM 0 HG CYS A 452 2.475 3.685 -1.052 1.00 0.00 H new ATOM 404 N PHE A 453 7.934 3.248 -0.844 1.00 0.00 N ATOM 405 CA PHE A 453 9.239 2.621 -1.021 1.00 0.00 C ATOM 406 C PHE A 453 9.457 1.344 -0.195 1.00 0.00 C ATOM 407 O PHE A 453 10.602 1.008 0.117 1.00 0.00 O ATOM 408 CB PHE A 453 10.339 3.668 -0.803 1.00 0.00 C ATOM 409 CG PHE A 453 11.697 3.248 -1.319 1.00 0.00 C ATOM 410 CD1 PHE A 453 11.879 3.003 -2.687 1.00 0.00 C ATOM 411 CD2 PHE A 453 12.777 3.107 -0.433 1.00 0.00 C ATOM 412 CE1 PHE A 453 13.137 2.618 -3.171 1.00 0.00 C ATOM 413 CE2 PHE A 453 14.036 2.718 -0.915 1.00 0.00 C ATOM 414 CZ PHE A 453 14.213 2.473 -2.285 1.00 0.00 C ATOM 0 H PHE A 453 7.493 3.484 -1.733 1.00 0.00 H new ATOM 0 HA PHE A 453 9.285 2.260 -2.049 1.00 0.00 H new ATOM 0 HB2 PHE A 453 10.046 4.596 -1.294 1.00 0.00 H new ATOM 0 HB3 PHE A 453 10.417 3.882 0.263 1.00 0.00 H new ATOM 0 HD1 PHE A 453 11.049 3.111 -3.369 1.00 0.00 H new ATOM 0 HD2 PHE A 453 12.639 3.298 0.621 1.00 0.00 H new ATOM 0 HE1 PHE A 453 13.277 2.433 -4.226 1.00 0.00 H new ATOM 0 HE2 PHE A 453 14.866 2.608 -0.233 1.00 0.00 H new ATOM 0 HZ PHE A 453 15.181 2.172 -2.658 1.00 0.00 H new ATOM 424 N LYS A 454 8.387 0.629 0.169 1.00 0.00 N ATOM 425 CA LYS A 454 8.484 -0.572 0.994 1.00 0.00 C ATOM 426 C LYS A 454 7.506 -1.654 0.526 1.00 0.00 C ATOM 427 O LYS A 454 6.676 -1.417 -0.352 1.00 0.00 O ATOM 428 CB LYS A 454 8.204 -0.214 2.462 1.00 0.00 C ATOM 429 CG LYS A 454 9.296 0.656 3.093 1.00 0.00 C ATOM 430 CD LYS A 454 10.617 -0.106 3.211 1.00 0.00 C ATOM 431 CE LYS A 454 11.696 0.780 3.837 1.00 0.00 C ATOM 432 NZ LYS A 454 11.359 1.158 5.223 1.00 0.00 N ATOM 0 H LYS A 454 7.433 0.869 -0.101 1.00 0.00 H new ATOM 0 HA LYS A 454 9.494 -0.969 0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 454 7.250 0.310 2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 454 8.102 -1.133 3.040 1.00 0.00 H new ATOM 0 HG2 LYS A 454 9.443 1.552 2.490 1.00 0.00 H new ATOM 0 HG3 LYS A 454 8.975 0.986 4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 454 10.475 -0.999 3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 454 10.940 -0.440 2.225 1.00 0.00 H new ATOM 0 HE2 LYS A 454 12.650 0.253 3.826 1.00 0.00 H new ATOM 0 HE3 LYS A 454 11.821 1.680 3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 454 12.201 1.550 5.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 454 10.604 1.873 5.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 454 11.034 0.318 5.743 1.00 0.00 H new ATOM 446 N TYR A 455 7.614 -2.843 1.122 1.00 0.00 N ATOM 447 CA TYR A 455 6.736 -3.969 0.836 1.00 0.00 C ATOM 448 C TYR A 455 5.436 -3.853 1.626 1.00 0.00 C ATOM 449 O TYR A 455 5.417 -3.293 2.721 1.00 0.00 O ATOM 450 CB TYR A 455 7.443 -5.281 1.170 1.00 0.00 C ATOM 451 CG TYR A 455 8.612 -5.588 0.266 1.00 0.00 C ATOM 452 CD1 TYR A 455 8.394 -6.266 -0.942 1.00 0.00 C ATOM 453 CD2 TYR A 455 9.910 -5.198 0.632 1.00 0.00 C ATOM 454 CE1 TYR A 455 9.467 -6.542 -1.800 1.00 0.00 C ATOM 455 CE2 TYR A 455 10.988 -5.475 -0.220 1.00 0.00 C ATOM 456 CZ TYR A 455 10.773 -6.142 -1.443 1.00 0.00 C ATOM 457 OH TYR A 455 11.820 -6.391 -2.278 1.00 0.00 O ATOM 0 H TYR A 455 8.324 -3.049 1.825 1.00 0.00 H new ATOM 0 HA TYR A 455 6.493 -3.958 -0.226 1.00 0.00 H new ATOM 0 HB2 TYR A 455 7.793 -5.242 2.201 1.00 0.00 H new ATOM 0 HB3 TYR A 455 6.723 -6.097 1.108 1.00 0.00 H new ATOM 0 HD1 TYR A 455 7.396 -6.577 -1.212 1.00 0.00 H new ATOM 0 HD2 TYR A 455 10.078 -4.686 1.568 1.00 0.00 H new ATOM 0 HE1 TYR A 455 9.295 -7.060 -2.732 1.00 0.00 H new ATOM 0 HE2 TYR A 455 11.987 -5.176 0.062 1.00 0.00 H new ATOM 0 HH TYR A 455 12.646 -6.048 -1.878 1.00 0.00 H new ATOM 467 N PHE A 456 4.350 -4.386 1.065 1.00 0.00 N ATOM 468 CA PHE A 456 3.030 -4.349 1.677 1.00 0.00 C ATOM 469 C PHE A 456 2.213 -5.560 1.236 1.00 0.00 C ATOM 470 O PHE A 456 2.634 -6.339 0.380 1.00 0.00 O ATOM 471 CB PHE A 456 2.301 -3.071 1.250 1.00 0.00 C ATOM 472 CG PHE A 456 2.969 -1.788 1.680 1.00 0.00 C ATOM 473 CD1 PHE A 456 2.748 -1.276 2.965 1.00 0.00 C ATOM 474 CD2 PHE A 456 3.813 -1.103 0.793 1.00 0.00 C ATOM 475 CE1 PHE A 456 3.368 -0.085 3.366 1.00 0.00 C ATOM 476 CE2 PHE A 456 4.436 0.086 1.197 1.00 0.00 C ATOM 477 CZ PHE A 456 4.216 0.598 2.481 1.00 0.00 C ATOM 0 H PHE A 456 4.367 -4.860 0.162 1.00 0.00 H new ATOM 0 HA PHE A 456 3.144 -4.366 2.761 1.00 0.00 H new ATOM 0 HB2 PHE A 456 2.207 -3.069 0.164 1.00 0.00 H new ATOM 0 HB3 PHE A 456 1.290 -3.092 1.658 1.00 0.00 H new ATOM 0 HD1 PHE A 456 2.098 -1.801 3.649 1.00 0.00 H new ATOM 0 HD2 PHE A 456 3.983 -1.491 -0.200 1.00 0.00 H new ATOM 0 HE1 PHE A 456 3.193 0.307 4.357 1.00 0.00 H new ATOM 0 HE2 PHE A 456 5.089 0.610 0.514 1.00 0.00 H new ATOM 0 HZ PHE A 456 4.697 1.515 2.789 1.00 0.00 H new ATOM 487 N CYS A 457 1.031 -5.703 1.832 1.00 0.00 N ATOM 488 CA CYS A 457 0.056 -6.723 1.496 1.00 0.00 C ATOM 489 C CYS A 457 -1.275 -6.032 1.191 1.00 0.00 C ATOM 490 O CYS A 457 -1.393 -4.820 1.362 1.00 0.00 O ATOM 491 CB CYS A 457 -0.033 -7.739 2.632 1.00 0.00 C ATOM 492 SG CYS A 457 -0.408 -6.900 4.189 1.00 0.00 S ATOM 0 H CYS A 457 0.721 -5.089 2.586 1.00 0.00 H new ATOM 0 HA CYS A 457 0.349 -7.283 0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 457 -0.806 -8.476 2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 457 0.908 -8.281 2.720 1.00 0.00 H new ATOM 0 HG CYS A 457 -0.097 -5.642 4.090 1.00 0.00 H new ATOM 497 N ARG A 458 -2.281 -6.782 0.739 1.00 0.00 N ATOM 498 CA ARG A 458 -3.531 -6.188 0.277 1.00 0.00 C ATOM 499 C ARG A 458 -4.204 -5.350 1.365 1.00 0.00 C ATOM 500 O ARG A 458 -4.826 -4.332 1.061 1.00 0.00 O ATOM 501 CB ARG A 458 -4.451 -7.317 -0.194 1.00 0.00 C ATOM 502 CG ARG A 458 -5.733 -6.757 -0.809 1.00 0.00 C ATOM 503 CD ARG A 458 -6.600 -7.906 -1.325 1.00 0.00 C ATOM 504 NE ARG A 458 -7.835 -7.408 -1.935 1.00 0.00 N ATOM 505 CZ ARG A 458 -8.960 -7.147 -1.264 1.00 0.00 C ATOM 506 NH1 ARG A 458 -9.032 -7.332 0.053 1.00 0.00 N ATOM 507 NH2 ARG A 458 -10.030 -6.696 -1.912 1.00 0.00 N ATOM 0 H ARG A 458 -2.252 -7.800 0.684 1.00 0.00 H new ATOM 0 HA ARG A 458 -3.320 -5.506 -0.547 1.00 0.00 H new ATOM 0 HB2 ARG A 458 -3.931 -7.933 -0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 458 -4.699 -7.964 0.647 1.00 0.00 H new ATOM 0 HG2 ARG A 458 -6.282 -6.179 -0.066 1.00 0.00 H new ATOM 0 HG3 ARG A 458 -5.490 -6.077 -1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 458 -6.039 -8.487 -2.057 1.00 0.00 H new ATOM 0 HD3 ARG A 458 -6.844 -8.579 -0.502 1.00 0.00 H new ATOM 0 HE ARG A 458 -7.836 -7.249 -2.943 1.00 0.00 H new ATOM 0 HH11 ARG A 458 -8.220 -7.678 0.565 1.00 0.00 H new ATOM 0 HH12 ARG A 458 -9.899 -7.128 0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 458 -9.991 -6.550 -2.921 1.00 0.00 H new ATOM 0 HH22 ARG A 458 -10.890 -6.496 -1.400 1.00 0.00 H new ATOM 521 N SER A 459 -4.077 -5.765 2.628 1.00 0.00 N ATOM 522 CA SER A 459 -4.739 -5.089 3.733 1.00 0.00 C ATOM 523 C SER A 459 -4.143 -3.712 3.988 1.00 0.00 C ATOM 524 O SER A 459 -4.874 -2.730 4.106 1.00 0.00 O ATOM 525 CB SER A 459 -4.597 -5.947 4.989 1.00 0.00 C ATOM 526 OG SER A 459 -5.306 -7.157 4.829 1.00 0.00 O ATOM 0 H SER A 459 -3.517 -6.571 2.906 1.00 0.00 H new ATOM 0 HA SER A 459 -5.789 -4.953 3.476 1.00 0.00 H new ATOM 0 HB2 SER A 459 -3.544 -6.155 5.180 1.00 0.00 H new ATOM 0 HB3 SER A 459 -4.977 -5.405 5.855 1.00 0.00 H new ATOM 0 HG SER A 459 -5.209 -7.702 5.637 1.00 0.00 H new ATOM 532 N CYS A 460 -2.814 -3.630 4.071 1.00 0.00 N ATOM 533 CA CYS A 460 -2.150 -2.388 4.417 1.00 0.00 C ATOM 534 C CYS A 460 -1.853 -1.549 3.176 1.00 0.00 C ATOM 535 O CYS A 460 -1.592 -0.349 3.294 1.00 0.00 O ATOM 536 CB CYS A 460 -0.910 -2.710 5.247 1.00 0.00 C ATOM 537 SG CYS A 460 0.155 -3.844 4.333 1.00 0.00 S ATOM 0 H CYS A 460 -2.183 -4.413 3.902 1.00 0.00 H new ATOM 0 HA CYS A 460 -2.808 -1.767 5.025 1.00 0.00 H new ATOM 0 HB2 CYS A 460 -0.368 -1.793 5.479 1.00 0.00 H new ATOM 0 HB3 CYS A 460 -1.202 -3.157 6.197 1.00 0.00 H new ATOM 0 HG CYS A 460 1.110 -4.263 5.109 1.00 0.00 H new ATOM 542 N TRP A 461 -1.899 -2.154 1.986 1.00 0.00 N ATOM 543 CA TRP A 461 -1.817 -1.388 0.757 1.00 0.00 C ATOM 544 C TRP A 461 -3.020 -0.456 0.689 1.00 0.00 C ATOM 545 O TRP A 461 -2.891 0.688 0.265 1.00 0.00 O ATOM 546 CB TRP A 461 -1.801 -2.318 -0.459 1.00 0.00 C ATOM 547 CG TRP A 461 -1.763 -1.595 -1.768 1.00 0.00 C ATOM 548 CD1 TRP A 461 -2.828 -1.058 -2.403 1.00 0.00 C ATOM 549 CD2 TRP A 461 -0.612 -1.303 -2.620 1.00 0.00 C ATOM 550 NE1 TRP A 461 -2.420 -0.432 -3.560 1.00 0.00 N ATOM 551 CE2 TRP A 461 -1.054 -0.534 -3.736 1.00 0.00 C ATOM 552 CE3 TRP A 461 0.762 -1.593 -2.551 1.00 0.00 C ATOM 553 CZ2 TRP A 461 -0.176 -0.044 -4.709 1.00 0.00 C ATOM 554 CZ3 TRP A 461 1.649 -1.125 -3.532 1.00 0.00 C ATOM 555 CH2 TRP A 461 1.188 -0.342 -4.601 1.00 0.00 C ATOM 0 H TRP A 461 -1.992 -3.161 1.856 1.00 0.00 H new ATOM 0 HA TRP A 461 -0.893 -0.809 0.748 1.00 0.00 H new ATOM 0 HB2 TRP A 461 -0.934 -2.975 -0.392 1.00 0.00 H new ATOM 0 HB3 TRP A 461 -2.686 -2.954 -0.431 1.00 0.00 H new ATOM 0 HD1 TRP A 461 -3.849 -1.112 -2.055 1.00 0.00 H new ATOM 0 HE1 TRP A 461 -3.048 0.047 -4.206 1.00 0.00 H new ATOM 0 HE3 TRP A 461 1.140 -2.185 -1.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 -0.544 0.554 -5.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 2.699 -1.370 -3.464 1.00 0.00 H new ATOM 0 HH2 TRP A 461 1.883 0.030 -5.339 1.00 0.00 H new ATOM 566 N HIS A 462 -4.198 -0.935 1.109 1.00 0.00 N ATOM 567 CA HIS A 462 -5.380 -0.087 1.121 1.00 0.00 C ATOM 568 C HIS A 462 -5.303 0.925 2.261 1.00 0.00 C ATOM 569 O HIS A 462 -5.838 2.024 2.131 1.00 0.00 O ATOM 570 CB HIS A 462 -6.635 -0.958 1.227 1.00 0.00 C ATOM 571 CG HIS A 462 -6.861 -1.828 0.020 1.00 0.00 C ATOM 572 ND1 HIS A 462 -6.459 -1.526 -1.287 1.00 0.00 N ATOM 573 CD2 HIS A 462 -7.498 -3.037 0.023 1.00 0.00 C ATOM 574 CE1 HIS A 462 -6.865 -2.566 -2.032 1.00 0.00 C ATOM 575 NE2 HIS A 462 -7.493 -3.483 -1.276 1.00 0.00 N ATOM 0 H HIS A 462 -4.350 -1.889 1.438 1.00 0.00 H new ATOM 0 HA HIS A 462 -5.430 0.477 0.189 1.00 0.00 H new ATOM 0 HB2 HIS A 462 -6.556 -1.590 2.112 1.00 0.00 H new ATOM 0 HB3 HIS A 462 -7.504 -0.315 1.370 1.00 0.00 H new ATOM 0 HD2 HIS A 462 -7.922 -3.542 0.878 1.00 0.00 H new ATOM 0 HE1 HIS A 462 -6.708 -2.654 -3.097 1.00 0.00 H new ATOM 0 HE2 HIS A 462 -7.896 -4.359 -1.609 1.00 0.00 H new ATOM 583 N TRP A 463 -4.644 0.588 3.374 1.00 0.00 N ATOM 584 CA TRP A 463 -4.501 1.528 4.480 1.00 0.00 C ATOM 585 C TRP A 463 -3.558 2.680 4.120 1.00 0.00 C ATOM 586 O TRP A 463 -3.505 3.671 4.844 1.00 0.00 O ATOM 587 CB TRP A 463 -3.995 0.802 5.728 1.00 0.00 C ATOM 588 CG TRP A 463 -4.866 -0.297 6.258 1.00 0.00 C ATOM 589 CD1 TRP A 463 -6.194 -0.431 6.050 1.00 0.00 C ATOM 590 CD2 TRP A 463 -4.484 -1.430 7.094 1.00 0.00 C ATOM 591 NE1 TRP A 463 -6.653 -1.566 6.688 1.00 0.00 N ATOM 592 CE2 TRP A 463 -5.636 -2.226 7.344 1.00 0.00 C ATOM 593 CE3 TRP A 463 -3.272 -1.871 7.657 1.00 0.00 C ATOM 594 CZ2 TRP A 463 -5.585 -3.400 8.106 1.00 0.00 C ATOM 595 CZ3 TRP A 463 -3.205 -3.048 8.418 1.00 0.00 C ATOM 596 CH2 TRP A 463 -4.361 -3.813 8.644 1.00 0.00 C ATOM 0 H TRP A 463 -4.207 -0.320 3.529 1.00 0.00 H new ATOM 0 HA TRP A 463 -5.483 1.953 4.686 1.00 0.00 H new ATOM 0 HB2 TRP A 463 -3.014 0.383 5.505 1.00 0.00 H new ATOM 0 HB3 TRP A 463 -3.855 1.539 6.519 1.00 0.00 H new ATOM 0 HD1 TRP A 463 -6.804 0.247 5.472 1.00 0.00 H new ATOM 0 HE1 TRP A 463 -7.624 -1.878 6.676 1.00 0.00 H new ATOM 0 HE3 TRP A 463 -2.374 -1.291 7.500 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 -6.480 -3.980 8.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 -2.260 -3.367 8.832 1.00 0.00 H new ATOM 0 HH2 TRP A 463 -4.305 -4.718 9.231 1.00 0.00 H new ATOM 607 N ARG A 464 -2.814 2.565 3.012 1.00 0.00 N ATOM 608 CA ARG A 464 -1.907 3.615 2.559 1.00 0.00 C ATOM 609 C ARG A 464 -2.271 4.164 1.182 1.00 0.00 C ATOM 610 O ARG A 464 -1.628 5.108 0.727 1.00 0.00 O ATOM 611 CB ARG A 464 -0.475 3.072 2.548 1.00 0.00 C ATOM 612 CG ARG A 464 0.059 2.839 3.962 1.00 0.00 C ATOM 613 CD ARG A 464 0.286 4.178 4.668 1.00 0.00 C ATOM 614 NE ARG A 464 0.781 3.984 6.033 1.00 0.00 N ATOM 615 CZ ARG A 464 2.071 3.834 6.361 1.00 0.00 C ATOM 616 NH1 ARG A 464 3.018 3.834 5.427 1.00 0.00 N ATOM 617 NH2 ARG A 464 2.415 3.678 7.638 1.00 0.00 N ATOM 0 H ARG A 464 -2.827 1.742 2.410 1.00 0.00 H new ATOM 0 HA ARG A 464 -1.995 4.448 3.257 1.00 0.00 H new ATOM 0 HB2 ARG A 464 -0.446 2.136 1.991 1.00 0.00 H new ATOM 0 HB3 ARG A 464 0.175 3.774 2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 464 -0.648 2.235 4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 464 0.993 2.280 3.918 1.00 0.00 H new ATOM 0 HD2 ARG A 464 1.001 4.774 4.101 1.00 0.00 H new ATOM 0 HD3 ARG A 464 -0.647 4.740 4.694 1.00 0.00 H new ATOM 0 HE ARG A 464 0.095 3.962 6.787 1.00 0.00 H new ATOM 0 HH11 ARG A 464 2.766 3.949 4.445 1.00 0.00 H new ATOM 0 HH12 ARG A 464 3.996 3.719 5.692 1.00 0.00 H new ATOM 0 HH21 ARG A 464 1.697 3.673 8.363 1.00 0.00 H new ATOM 0 HH22 ARG A 464 3.396 3.563 7.891 1.00 0.00 H new ATOM 631 N HIS A 465 -3.278 3.601 0.512 1.00 0.00 N ATOM 632 CA HIS A 465 -3.630 4.035 -0.833 1.00 0.00 C ATOM 633 C HIS A 465 -5.134 4.252 -1.022 1.00 0.00 C ATOM 634 O HIS A 465 -5.570 4.561 -2.129 1.00 0.00 O ATOM 635 CB HIS A 465 -3.074 3.044 -1.857 1.00 0.00 C ATOM 636 CG HIS A 465 -1.582 2.846 -1.748 1.00 0.00 C ATOM 637 ND1 HIS A 465 -0.942 1.650 -1.515 1.00 0.00 N ATOM 638 CD2 HIS A 465 -0.609 3.802 -1.863 1.00 0.00 C ATOM 639 CE1 HIS A 465 0.378 1.880 -1.495 1.00 0.00 C ATOM 640 NE2 HIS A 465 0.642 3.186 -1.706 1.00 0.00 N ATOM 0 H HIS A 465 -3.859 2.848 0.880 1.00 0.00 H new ATOM 0 HA HIS A 465 -3.172 5.011 -0.992 1.00 0.00 H new ATOM 0 HB2 HIS A 465 -3.571 2.083 -1.729 1.00 0.00 H new ATOM 0 HB3 HIS A 465 -3.314 3.396 -2.860 1.00 0.00 H new ATOM 0 HD1 HIS A 465 -1.394 0.746 -1.381 1.00 0.00 H new ATOM 0 HD2 HIS A 465 -0.776 4.854 -2.044 1.00 0.00 H new ATOM 0 HE1 HIS A 465 1.130 1.122 -1.332 1.00 0.00 H new ATOM 648 N SER A 466 -5.948 4.105 0.032 1.00 0.00 N ATOM 649 CA SER A 466 -7.372 4.430 -0.072 1.00 0.00 C ATOM 650 C SER A 466 -7.582 5.940 -0.030 1.00 0.00 C ATOM 651 O SER A 466 -8.665 6.421 -0.358 1.00 0.00 O ATOM 652 CB SER A 466 -8.174 3.764 1.045 1.00 0.00 C ATOM 653 OG SER A 466 -8.148 2.360 0.886 1.00 0.00 O ATOM 0 H SER A 466 -5.650 3.770 0.948 1.00 0.00 H new ATOM 0 HA SER A 466 -7.729 4.047 -1.028 1.00 0.00 H new ATOM 0 HB2 SER A 466 -7.758 4.036 2.015 1.00 0.00 H new ATOM 0 HB3 SER A 466 -9.204 4.121 1.028 1.00 0.00 H new ATOM 0 HG SER A 466 -7.412 1.985 1.414 1.00 0.00 H new ATOM 659 N MET A 467 -6.555 6.694 0.367 1.00 0.00 N ATOM 660 CA MET A 467 -6.614 8.146 0.370 1.00 0.00 C ATOM 661 C MET A 467 -6.534 8.665 -1.062 1.00 0.00 C ATOM 662 O MET A 467 -5.935 8.025 -1.923 1.00 0.00 O ATOM 663 CB MET A 467 -5.491 8.709 1.248 1.00 0.00 C ATOM 664 CG MET A 467 -4.111 8.314 0.716 1.00 0.00 C ATOM 665 SD MET A 467 -2.730 8.889 1.742 1.00 0.00 S ATOM 666 CE MET A 467 -3.010 7.886 3.223 1.00 0.00 C ATOM 0 H MET A 467 -5.667 6.312 0.692 1.00 0.00 H new ATOM 0 HA MET A 467 -7.562 8.481 0.792 1.00 0.00 H new ATOM 0 HB2 MET A 467 -5.569 9.795 1.288 1.00 0.00 H new ATOM 0 HB3 MET A 467 -5.607 8.343 2.268 1.00 0.00 H new ATOM 0 HG2 MET A 467 -4.062 7.228 0.635 1.00 0.00 H new ATOM 0 HG3 MET A 467 -3.993 8.715 -0.291 1.00 0.00 H new ATOM 0 HE1 MET A 467 -2.107 7.877 3.833 1.00 0.00 H new ATOM 0 HE2 MET A 467 -3.833 8.310 3.799 1.00 0.00 H new ATOM 0 HE3 MET A 467 -3.260 6.866 2.930 1.00 0.00 H new ATOM 676 N GLU A 468 -7.136 9.829 -1.318 1.00 0.00 N ATOM 677 CA GLU A 468 -7.219 10.375 -2.666 1.00 0.00 C ATOM 678 C GLU A 468 -5.862 10.889 -3.160 1.00 0.00 C ATOM 679 O GLU A 468 -5.672 11.081 -4.359 1.00 0.00 O ATOM 680 CB GLU A 468 -8.274 11.483 -2.667 1.00 0.00 C ATOM 681 CG GLU A 468 -8.600 11.950 -4.086 1.00 0.00 C ATOM 682 CD GLU A 468 -9.737 12.970 -4.067 1.00 0.00 C ATOM 683 OE1 GLU A 468 -9.434 14.171 -3.893 1.00 0.00 O ATOM 684 OE2 GLU A 468 -10.902 12.540 -4.230 1.00 0.00 O ATOM 0 H GLU A 468 -7.573 10.410 -0.603 1.00 0.00 H new ATOM 0 HA GLU A 468 -7.510 9.586 -3.360 1.00 0.00 H new ATOM 0 HB2 GLU A 468 -9.182 11.121 -2.185 1.00 0.00 H new ATOM 0 HB3 GLU A 468 -7.916 12.328 -2.079 1.00 0.00 H new ATOM 0 HG2 GLU A 468 -7.714 12.393 -4.542 1.00 0.00 H new ATOM 0 HG3 GLU A 468 -8.881 11.095 -4.701 1.00 0.00 H new ATOM 691 N GLY A 469 -4.915 11.115 -2.243 1.00 0.00 N ATOM 692 CA GLY A 469 -3.627 11.695 -2.589 1.00 0.00 C ATOM 693 C GLY A 469 -2.649 10.699 -3.217 1.00 0.00 C ATOM 694 O GLY A 469 -1.725 11.126 -3.908 1.00 0.00 O ATOM 0 H GLY A 469 -5.024 10.901 -1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 469 -3.786 12.521 -3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 469 -3.175 12.116 -1.691 1.00 0.00 H new ATOM 698 N LEU A 470 -2.834 9.389 -2.992 1.00 0.00 N ATOM 699 CA LEU A 470 -1.898 8.370 -3.456 1.00 0.00 C ATOM 700 C LEU A 470 -2.563 7.361 -4.397 1.00 0.00 C ATOM 701 O LEU A 470 -2.098 6.229 -4.512 1.00 0.00 O ATOM 702 CB LEU A 470 -1.220 7.666 -2.273 1.00 0.00 C ATOM 703 CG LEU A 470 -0.491 8.612 -1.311 1.00 0.00 C ATOM 704 CD1 LEU A 470 0.236 7.805 -0.241 1.00 0.00 C ATOM 705 CD2 LEU A 470 0.538 9.502 -2.000 1.00 0.00 C ATOM 0 H LEU A 470 -3.635 9.014 -2.485 1.00 0.00 H new ATOM 0 HA LEU A 470 -1.127 8.880 -4.033 1.00 0.00 H new ATOM 0 HB2 LEU A 470 -1.974 7.110 -1.716 1.00 0.00 H new ATOM 0 HB3 LEU A 470 -0.506 6.938 -2.659 1.00 0.00 H new ATOM 0 HG LEU A 470 -1.261 9.253 -0.881 1.00 0.00 H new ATOM 0 HD11 LEU A 470 0.752 8.483 0.439 1.00 0.00 H new ATOM 0 HD12 LEU A 470 -0.485 7.210 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 470 0.962 7.144 -0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 470 1.016 10.145 -1.261 1.00 0.00 H new ATOM 0 HD22 LEU A 470 1.293 8.880 -2.482 1.00 0.00 H new ATOM 0 HD23 LEU A 470 0.042 10.118 -2.751 1.00 0.00 H new ATOM 717 N ARG A 471 -3.647 7.758 -5.073 1.00 0.00 N ATOM 718 CA ARG A 471 -4.368 6.888 -6.002 1.00 0.00 C ATOM 719 C ARG A 471 -3.551 6.584 -7.261 1.00 0.00 C ATOM 720 O ARG A 471 -4.009 5.828 -8.115 1.00 0.00 O ATOM 721 CB ARG A 471 -5.691 7.548 -6.402 1.00 0.00 C ATOM 722 CG ARG A 471 -6.643 7.731 -5.218 1.00 0.00 C ATOM 723 CD ARG A 471 -7.071 6.384 -4.643 1.00 0.00 C ATOM 724 NE ARG A 471 -8.055 6.557 -3.573 1.00 0.00 N ATOM 725 CZ ARG A 471 -9.370 6.676 -3.761 1.00 0.00 C ATOM 726 NH1 ARG A 471 -9.890 6.662 -4.987 1.00 0.00 N ATOM 727 NH2 ARG A 471 -10.180 6.808 -2.714 1.00 0.00 N ATOM 0 H ARG A 471 -4.047 8.692 -4.990 1.00 0.00 H new ATOM 0 HA ARG A 471 -4.554 5.944 -5.490 1.00 0.00 H new ATOM 0 HB2 ARG A 471 -5.486 8.520 -6.851 1.00 0.00 H new ATOM 0 HB3 ARG A 471 -6.179 6.941 -7.164 1.00 0.00 H new ATOM 0 HG2 ARG A 471 -6.155 8.322 -4.443 1.00 0.00 H new ATOM 0 HG3 ARG A 471 -7.523 8.289 -5.538 1.00 0.00 H new ATOM 0 HD2 ARG A 471 -7.494 5.765 -5.434 1.00 0.00 H new ATOM 0 HD3 ARG A 471 -6.199 5.856 -4.258 1.00 0.00 H new ATOM 0 HE ARG A 471 -7.710 6.589 -2.614 1.00 0.00 H new ATOM 0 HH11 ARG A 471 -9.280 6.559 -5.798 1.00 0.00 H new ATOM 0 HH12 ARG A 471 -10.898 6.754 -5.115 1.00 0.00 H new ATOM 0 HH21 ARG A 471 -9.795 6.818 -1.769 1.00 0.00 H new ATOM 0 HH22 ARG A 471 -11.186 6.899 -2.856 1.00 0.00 H new ATOM 741 N HIS A 472 -2.355 7.164 -7.384 1.00 0.00 N ATOM 742 CA HIS A 472 -1.516 7.040 -8.565 1.00 0.00 C ATOM 743 C HIS A 472 -0.444 5.959 -8.410 1.00 0.00 C ATOM 744 O HIS A 472 0.321 5.723 -9.345 1.00 0.00 O ATOM 745 CB HIS A 472 -0.891 8.404 -8.868 1.00 0.00 C ATOM 746 CG HIS A 472 -0.013 8.900 -7.751 1.00 0.00 C ATOM 747 ND1 HIS A 472 -0.462 9.405 -6.531 1.00 0.00 N ATOM 748 CD2 HIS A 472 1.352 8.918 -7.769 1.00 0.00 C ATOM 749 CE1 HIS A 472 0.647 9.718 -5.840 1.00 0.00 C ATOM 750 NE2 HIS A 472 1.750 9.447 -6.563 1.00 0.00 N ATOM 0 H HIS A 472 -1.941 7.741 -6.651 1.00 0.00 H new ATOM 0 HA HIS A 472 -2.138 6.724 -9.402 1.00 0.00 H new ATOM 0 HB2 HIS A 472 -0.303 8.335 -9.783 1.00 0.00 H new ATOM 0 HB3 HIS A 472 -1.683 9.130 -9.052 1.00 0.00 H new ATOM 0 HD2 HIS A 472 1.993 8.583 -8.571 1.00 0.00 H new ATOM 0 HE1 HIS A 472 0.653 10.130 -4.842 1.00 0.00 H new ATOM 0 HE2 HIS A 472 2.713 9.606 -6.268 1.00 0.00 H new ATOM 758 N HIS A 473 -0.373 5.300 -7.250 1.00 0.00 N ATOM 759 CA HIS A 473 0.619 4.266 -7.007 1.00 0.00 C ATOM 760 C HIS A 473 0.249 2.970 -7.722 1.00 0.00 C ATOM 761 O HIS A 473 -0.911 2.743 -8.063 1.00 0.00 O ATOM 762 CB HIS A 473 0.767 4.022 -5.502 1.00 0.00 C ATOM 763 CG HIS A 473 1.322 5.199 -4.742 1.00 0.00 C ATOM 764 ND1 HIS A 473 1.679 5.189 -3.387 1.00 0.00 N ATOM 765 CD2 HIS A 473 1.555 6.439 -5.256 1.00 0.00 C ATOM 766 CE1 HIS A 473 2.082 6.445 -3.124 1.00 0.00 C ATOM 767 NE2 HIS A 473 2.040 7.207 -4.226 1.00 0.00 N ATOM 0 H HIS A 473 -0.999 5.471 -6.463 1.00 0.00 H new ATOM 0 HA HIS A 473 1.574 4.609 -7.406 1.00 0.00 H new ATOM 0 HB2 HIS A 473 -0.208 3.763 -5.089 1.00 0.00 H new ATOM 0 HB3 HIS A 473 1.418 3.162 -5.346 1.00 0.00 H new ATOM 0 HD1 HIS A 473 1.641 4.401 -2.741 1.00 0.00 H new ATOM 0 HD2 HIS A 473 1.390 6.756 -6.275 1.00 0.00 H new ATOM 0 HE1 HIS A 473 2.398 6.794 -2.152 1.00 0.00 H new ATOM 775 N SER A 474 1.251 2.119 -7.949 1.00 0.00 N ATOM 776 CA SER A 474 1.075 0.828 -8.592 1.00 0.00 C ATOM 777 C SER A 474 2.053 -0.183 -7.998 1.00 0.00 C ATOM 778 O SER A 474 3.157 0.189 -7.598 1.00 0.00 O ATOM 779 CB SER A 474 1.283 0.966 -10.102 1.00 0.00 C ATOM 780 OG SER A 474 2.543 1.544 -10.373 1.00 0.00 O ATOM 0 H SER A 474 2.217 2.315 -7.686 1.00 0.00 H new ATOM 0 HA SER A 474 0.060 0.470 -8.417 1.00 0.00 H new ATOM 0 HB2 SER A 474 1.215 -0.013 -10.576 1.00 0.00 H new ATOM 0 HB3 SER A 474 0.493 1.583 -10.530 1.00 0.00 H new ATOM 0 HG SER A 474 2.419 2.380 -10.869 1.00 0.00 H new ATOM 786 N PRO A 475 1.661 -1.463 -7.933 1.00 0.00 N ATOM 787 CA PRO A 475 2.465 -2.516 -7.346 1.00 0.00 C ATOM 788 C PRO A 475 3.663 -2.860 -8.231 1.00 0.00 C ATOM 789 O PRO A 475 3.686 -2.548 -9.421 1.00 0.00 O ATOM 790 CB PRO A 475 1.516 -3.710 -7.202 1.00 0.00 C ATOM 791 CG PRO A 475 0.542 -3.508 -8.360 1.00 0.00 C ATOM 792 CD PRO A 475 0.397 -1.989 -8.417 1.00 0.00 C ATOM 0 HA PRO A 475 2.886 -2.217 -6.386 1.00 0.00 H new ATOM 0 HB2 PRO A 475 2.046 -4.660 -7.280 1.00 0.00 H new ATOM 0 HB3 PRO A 475 1.006 -3.707 -6.239 1.00 0.00 H new ATOM 0 HG2 PRO A 475 0.933 -3.913 -9.293 1.00 0.00 H new ATOM 0 HG3 PRO A 475 -0.413 -3.999 -8.176 1.00 0.00 H new ATOM 0 HD2 PRO A 475 0.194 -1.651 -9.433 1.00 0.00 H new ATOM 0 HD3 PRO A 475 -0.433 -1.650 -7.797 1.00 0.00 H new ATOM 800 N LEU A 476 4.660 -3.512 -7.629 1.00 0.00 N ATOM 801 CA LEU A 476 5.873 -3.937 -8.309 1.00 0.00 C ATOM 802 C LEU A 476 6.297 -5.305 -7.778 1.00 0.00 C ATOM 803 O LEU A 476 6.086 -5.612 -6.606 1.00 0.00 O ATOM 804 CB LEU A 476 6.961 -2.879 -8.070 1.00 0.00 C ATOM 805 CG LEU A 476 8.265 -3.185 -8.809 1.00 0.00 C ATOM 806 CD1 LEU A 476 8.054 -3.162 -10.323 1.00 0.00 C ATOM 807 CD2 LEU A 476 9.316 -2.135 -8.453 1.00 0.00 C ATOM 0 H LEU A 476 4.641 -3.761 -6.640 1.00 0.00 H new ATOM 0 HA LEU A 476 5.705 -4.031 -9.382 1.00 0.00 H new ATOM 0 HB2 LEU A 476 6.589 -1.905 -8.389 1.00 0.00 H new ATOM 0 HB3 LEU A 476 7.163 -2.809 -7.001 1.00 0.00 H new ATOM 0 HG LEU A 476 8.598 -4.178 -8.507 1.00 0.00 H new ATOM 0 HD11 LEU A 476 8.996 -3.383 -10.825 1.00 0.00 H new ATOM 0 HD12 LEU A 476 7.312 -3.911 -10.598 1.00 0.00 H new ATOM 0 HD13 LEU A 476 7.703 -2.176 -10.627 1.00 0.00 H new ATOM 0 HD21 LEU A 476 10.244 -2.355 -8.981 1.00 0.00 H new ATOM 0 HD22 LEU A 476 8.958 -1.148 -8.745 1.00 0.00 H new ATOM 0 HD23 LEU A 476 9.497 -2.151 -7.378 1.00 0.00 H new