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 -135:sc= -0.0143 USER MOD Set 1.2: A 452 CYS SG : rot -157:sc= 1.76 USER MOD Set 1.3: A 465 HIS : no HE2:sc= 1.34 K(o=1.5,f=-17!) USER MOD Set 1.4: A 472 HIS : no HD1:sc= -0.213 K(o=1.5,f=-1.5!) USER MOD Set 1.5: A 473 HIS : no HE2:sc= -1.35 K(o=1.5,f=-11!) USER MOD Set 2.1: A 435 CYS SG : rot 174:sc= 1 USER MOD Set 2.2: A 438 CYS SG : rot -42:sc= 0.0618! USER MOD Set 2.3: A 457 CYS SG : rot -146:sc= 1.97! USER MOD Set 2.4: A 460 CYS SG : rot 84:sc= -3.39 USER MOD Single : A 436 HIS : no HD1:sc= -0.271 X(o=-0.27,f=-0.033) USER MOD Single : A 439 SER OG : rot 180:sc= -0.12 USER MOD Single : A 440 SER OG : rot 53:sc= 0.0484 USER MOD Single : A 441 GLN : amide:sc= -0.617 K(o=-0.62,f=-1.7) USER MOD Single : A 450 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 454 LYS NZ :NH3+ 168:sc= -0.0203 (180deg=-0.2) USER MOD Single : A 455 TYR OH : rot 180:sc= 0 USER MOD Single : A 459 SER OG : rot -95:sc= 0.186 USER MOD Single : A 462 HIS : no HD1:sc= -0.183 X(o=-0.18,f=-0.047) USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 467 MET CE :methyl -164:sc= -0.0367 (180deg=-0.386) USER MOD Single : A 474 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 434 9.099 -8.213 3.879 1.00 0.00 N ATOM 127 CA LEU A 434 7.933 -8.533 4.682 1.00 0.00 C ATOM 128 C LEU A 434 7.053 -7.288 4.784 1.00 0.00 C ATOM 129 O LEU A 434 7.577 -6.173 4.738 1.00 0.00 O ATOM 130 CB LEU A 434 8.448 -9.008 6.046 1.00 0.00 C ATOM 131 CG LEU A 434 7.371 -9.598 6.944 1.00 0.00 C ATOM 132 CD1 LEU A 434 6.699 -10.820 6.327 1.00 0.00 C ATOM 133 CD2 LEU A 434 8.021 -10.032 8.255 1.00 0.00 C ATOM 0 HA LEU A 434 7.321 -9.321 4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 434 9.225 -9.756 5.889 1.00 0.00 H new ATOM 0 HB3 LEU A 434 8.914 -8.167 6.560 1.00 0.00 H new ATOM 0 HG LEU A 434 6.610 -8.832 7.093 1.00 0.00 H new ATOM 0 HD11 LEU A 434 5.939 -11.201 7.009 1.00 0.00 H new ATOM 0 HD12 LEU A 434 6.231 -10.540 5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 434 7.445 -11.594 6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 434 7.264 -10.458 8.913 1.00 0.00 H new ATOM 0 HD22 LEU A 434 8.787 -10.780 8.051 1.00 0.00 H new ATOM 0 HD23 LEU A 434 8.477 -9.168 8.738 1.00 0.00 H new ATOM 145 N CYS A 435 5.731 -7.450 4.923 1.00 0.00 N ATOM 146 CA CYS A 435 4.837 -6.306 5.014 1.00 0.00 C ATOM 147 C CYS A 435 5.286 -5.401 6.165 1.00 0.00 C ATOM 148 O CYS A 435 5.565 -5.882 7.262 1.00 0.00 O ATOM 149 CB CYS A 435 3.394 -6.792 5.181 1.00 0.00 C ATOM 150 SG CYS A 435 2.284 -5.369 5.267 1.00 0.00 S ATOM 0 H CYS A 435 5.267 -8.357 4.974 1.00 0.00 H new ATOM 0 HA CYS A 435 4.876 -5.717 4.098 1.00 0.00 H new ATOM 0 HB2 CYS A 435 3.116 -7.433 4.345 1.00 0.00 H new ATOM 0 HB3 CYS A 435 3.304 -7.392 6.086 1.00 0.00 H new ATOM 0 HG CYS A 435 1.051 -5.781 5.286 1.00 0.00 H new ATOM 155 N HIS A 436 5.357 -4.088 5.917 1.00 0.00 N ATOM 156 CA HIS A 436 5.911 -3.145 6.880 1.00 0.00 C ATOM 157 C HIS A 436 4.866 -2.613 7.862 1.00 0.00 C ATOM 158 O HIS A 436 5.220 -1.842 8.755 1.00 0.00 O ATOM 159 CB HIS A 436 6.606 -1.997 6.139 1.00 0.00 C ATOM 160 CG HIS A 436 7.937 -2.393 5.546 1.00 0.00 C ATOM 161 ND1 HIS A 436 9.177 -1.901 5.964 1.00 0.00 N ATOM 162 CD2 HIS A 436 8.127 -3.279 4.528 1.00 0.00 C ATOM 163 CE1 HIS A 436 10.084 -2.515 5.186 1.00 0.00 C ATOM 164 NE2 HIS A 436 9.485 -3.347 4.319 1.00 0.00 N ATOM 0 H HIS A 436 5.034 -3.658 5.050 1.00 0.00 H new ATOM 0 HA HIS A 436 6.642 -3.684 7.482 1.00 0.00 H new ATOM 0 HB2 HIS A 436 5.953 -1.638 5.343 1.00 0.00 H new ATOM 0 HB3 HIS A 436 6.755 -1.166 6.828 1.00 0.00 H new ATOM 0 HD2 HIS A 436 7.362 -3.821 3.991 1.00 0.00 H new ATOM 0 HE1 HIS A 436 11.151 -2.360 5.249 1.00 0.00 H new ATOM 0 HE2 HIS A 436 9.955 -3.929 3.626 1.00 0.00 H new ATOM 172 N ILE A 437 3.594 -3.006 7.722 1.00 0.00 N ATOM 173 CA ILE A 437 2.538 -2.514 8.605 1.00 0.00 C ATOM 174 C ILE A 437 1.901 -3.655 9.398 1.00 0.00 C ATOM 175 O ILE A 437 1.288 -3.405 10.437 1.00 0.00 O ATOM 176 CB ILE A 437 1.485 -1.759 7.785 1.00 0.00 C ATOM 177 CG1 ILE A 437 2.101 -0.686 6.877 1.00 0.00 C ATOM 178 CG2 ILE A 437 0.445 -1.108 8.700 1.00 0.00 C ATOM 179 CD1 ILE A 437 2.794 0.435 7.655 1.00 0.00 C ATOM 0 H ILE A 437 3.275 -3.661 7.008 1.00 0.00 H new ATOM 0 HA ILE A 437 2.981 -1.827 9.326 1.00 0.00 H new ATOM 0 HB ILE A 437 1.004 -2.502 7.149 1.00 0.00 H new ATOM 0 HG12 ILE A 437 2.822 -1.155 6.208 1.00 0.00 H new ATOM 0 HG13 ILE A 437 1.319 -0.256 6.251 1.00 0.00 H new ATOM 0 HG21 ILE A 437 -0.291 -0.578 8.095 1.00 0.00 H new ATOM 0 HG22 ILE A 437 -0.055 -1.878 9.288 1.00 0.00 H new ATOM 0 HG23 ILE A 437 0.939 -0.404 9.369 1.00 0.00 H new ATOM 0 HD11 ILE A 437 3.208 1.161 6.956 1.00 0.00 H new ATOM 0 HD12 ILE A 437 2.071 0.928 8.304 1.00 0.00 H new ATOM 0 HD13 ILE A 437 3.597 0.015 8.260 1.00 0.00 H new ATOM 191 N CYS A 438 2.033 -4.901 8.929 1.00 0.00 N ATOM 192 CA CYS A 438 1.450 -6.046 9.614 1.00 0.00 C ATOM 193 C CYS A 438 2.403 -7.242 9.661 1.00 0.00 C ATOM 194 O CYS A 438 2.282 -8.073 10.563 1.00 0.00 O ATOM 195 CB CYS A 438 0.145 -6.422 8.916 1.00 0.00 C ATOM 196 SG CYS A 438 0.481 -7.052 7.247 1.00 0.00 S ATOM 0 H CYS A 438 2.540 -5.136 8.076 1.00 0.00 H new ATOM 0 HA CYS A 438 1.255 -5.767 10.650 1.00 0.00 H new ATOM 0 HB2 CYS A 438 -0.382 -7.178 9.498 1.00 0.00 H new ATOM 0 HB3 CYS A 438 -0.508 -5.551 8.859 1.00 0.00 H new ATOM 0 HG CYS A 438 1.399 -6.323 6.685 1.00 0.00 H new ATOM 201 N SER A 439 3.339 -7.330 8.707 1.00 0.00 N ATOM 202 CA SER A 439 4.293 -8.426 8.591 1.00 0.00 C ATOM 203 C SER A 439 3.648 -9.807 8.736 1.00 0.00 C ATOM 204 O SER A 439 4.313 -10.759 9.139 1.00 0.00 O ATOM 205 CB SER A 439 5.494 -8.223 9.526 1.00 0.00 C ATOM 206 OG SER A 439 5.101 -7.800 10.815 1.00 0.00 O ATOM 0 H SER A 439 3.451 -6.622 7.981 1.00 0.00 H new ATOM 0 HA SER A 439 4.676 -8.403 7.571 1.00 0.00 H new ATOM 0 HB2 SER A 439 6.052 -9.156 9.606 1.00 0.00 H new ATOM 0 HB3 SER A 439 6.169 -7.484 9.093 1.00 0.00 H new ATOM 0 HG SER A 439 5.895 -7.685 11.378 1.00 0.00 H new ATOM 212 N SER A 440 2.354 -9.930 8.413 1.00 0.00 N ATOM 213 CA SER A 440 1.634 -11.187 8.530 1.00 0.00 C ATOM 214 C SER A 440 1.789 -12.065 7.289 1.00 0.00 C ATOM 215 O SER A 440 1.419 -13.237 7.313 1.00 0.00 O ATOM 216 CB SER A 440 0.158 -10.894 8.790 1.00 0.00 C ATOM 217 OG SER A 440 -0.010 -10.305 10.063 1.00 0.00 O ATOM 0 H SER A 440 1.786 -9.158 8.065 1.00 0.00 H new ATOM 0 HA SER A 440 2.061 -11.744 9.364 1.00 0.00 H new ATOM 0 HB2 SER A 440 -0.228 -10.227 8.020 1.00 0.00 H new ATOM 0 HB3 SER A 440 -0.419 -11.817 8.730 1.00 0.00 H new ATOM 0 HG SER A 440 0.582 -9.528 10.145 1.00 0.00 H new ATOM 223 N GLN A 441 2.336 -11.509 6.205 1.00 0.00 N ATOM 224 CA GLN A 441 2.609 -12.260 4.990 1.00 0.00 C ATOM 225 C GLN A 441 3.807 -11.647 4.257 1.00 0.00 C ATOM 226 O GLN A 441 4.132 -10.485 4.504 1.00 0.00 O ATOM 227 CB GLN A 441 1.354 -12.312 4.113 1.00 0.00 C ATOM 228 CG GLN A 441 0.906 -10.926 3.656 1.00 0.00 C ATOM 229 CD GLN A 441 -0.346 -11.023 2.790 1.00 0.00 C ATOM 230 OE1 GLN A 441 -0.283 -10.885 1.573 1.00 0.00 O ATOM 231 NE2 GLN A 441 -1.497 -11.259 3.412 1.00 0.00 N ATOM 0 H GLN A 441 2.600 -10.525 6.151 1.00 0.00 H new ATOM 0 HA GLN A 441 2.871 -13.288 5.241 1.00 0.00 H new ATOM 0 HB2 GLN A 441 1.550 -12.934 3.240 1.00 0.00 H new ATOM 0 HB3 GLN A 441 0.545 -12.788 4.668 1.00 0.00 H new ATOM 0 HG2 GLN A 441 0.706 -10.298 4.524 1.00 0.00 H new ATOM 0 HG3 GLN A 441 1.707 -10.446 3.094 1.00 0.00 H new ATOM 0 HE21 GLN A 441 -1.516 -11.369 4.426 1.00 0.00 H new ATOM 0 HE22 GLN A 441 -2.361 -11.330 2.875 1.00 0.00 H new ATOM 240 N PRO A 442 4.461 -12.412 3.367 1.00 0.00 N ATOM 241 CA PRO A 442 5.721 -12.079 2.707 1.00 0.00 C ATOM 242 C PRO A 442 5.750 -10.776 1.893 1.00 0.00 C ATOM 243 O PRO A 442 6.755 -10.511 1.242 1.00 0.00 O ATOM 244 CB PRO A 442 6.043 -13.273 1.802 1.00 0.00 C ATOM 245 CG PRO A 442 5.298 -14.430 2.457 1.00 0.00 C ATOM 246 CD PRO A 442 4.038 -13.747 2.972 1.00 0.00 C ATOM 0 HA PRO A 442 6.460 -11.893 3.487 1.00 0.00 H new ATOM 0 HB2 PRO A 442 5.703 -13.105 0.780 1.00 0.00 H new ATOM 0 HB3 PRO A 442 7.115 -13.462 1.754 1.00 0.00 H new ATOM 0 HG2 PRO A 442 5.070 -15.223 1.745 1.00 0.00 H new ATOM 0 HG3 PRO A 442 5.875 -14.882 3.263 1.00 0.00 H new ATOM 0 HD2 PRO A 442 3.270 -13.704 2.200 1.00 0.00 H new ATOM 0 HD3 PRO A 442 3.612 -14.291 3.815 1.00 0.00 H new ATOM 254 N GLY A 443 4.684 -9.970 1.919 1.00 0.00 N ATOM 255 CA GLY A 443 4.641 -8.707 1.197 1.00 0.00 C ATOM 256 C GLY A 443 4.684 -8.939 -0.310 1.00 0.00 C ATOM 257 O GLY A 443 5.707 -8.676 -0.942 1.00 0.00 O ATOM 0 H GLY A 443 3.833 -10.179 2.441 1.00 0.00 H new ATOM 0 HA2 GLY A 443 3.733 -8.164 1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 443 5.483 -8.083 1.497 1.00 0.00 H new ATOM 261 N PRO A 444 3.584 -9.429 -0.897 1.00 0.00 N ATOM 262 CA PRO A 444 3.501 -9.774 -2.305 1.00 0.00 C ATOM 263 C PRO A 444 3.464 -8.531 -3.194 1.00 0.00 C ATOM 264 O PRO A 444 3.550 -8.648 -4.419 1.00 0.00 O ATOM 265 CB PRO A 444 2.204 -10.572 -2.432 1.00 0.00 C ATOM 266 CG PRO A 444 1.326 -9.951 -1.350 1.00 0.00 C ATOM 267 CD PRO A 444 2.326 -9.690 -0.226 1.00 0.00 C ATOM 0 HA PRO A 444 4.374 -10.339 -2.631 1.00 0.00 H new ATOM 0 HB2 PRO A 444 1.760 -10.470 -3.422 1.00 0.00 H new ATOM 0 HB3 PRO A 444 2.365 -11.637 -2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 444 0.850 -9.032 -1.691 1.00 0.00 H new ATOM 0 HG3 PRO A 444 0.529 -10.626 -1.036 1.00 0.00 H new ATOM 0 HD2 PRO A 444 2.021 -8.840 0.385 1.00 0.00 H new ATOM 0 HD3 PRO A 444 2.405 -10.549 0.440 1.00 0.00 H new ATOM 275 N PHE A 445 3.335 -7.343 -2.595 1.00 0.00 N ATOM 276 CA PHE A 445 3.289 -6.093 -3.337 1.00 0.00 C ATOM 277 C PHE A 445 4.350 -5.113 -2.848 1.00 0.00 C ATOM 278 O PHE A 445 4.831 -5.206 -1.719 1.00 0.00 O ATOM 279 CB PHE A 445 1.894 -5.480 -3.237 1.00 0.00 C ATOM 280 CG PHE A 445 0.795 -6.379 -3.753 1.00 0.00 C ATOM 281 CD1 PHE A 445 0.745 -6.709 -5.115 1.00 0.00 C ATOM 282 CD2 PHE A 445 -0.172 -6.884 -2.874 1.00 0.00 C ATOM 283 CE1 PHE A 445 -0.272 -7.545 -5.598 1.00 0.00 C ATOM 284 CE2 PHE A 445 -1.189 -7.723 -3.356 1.00 0.00 C ATOM 285 CZ PHE A 445 -1.237 -8.053 -4.718 1.00 0.00 C ATOM 0 H PHE A 445 3.260 -7.228 -1.584 1.00 0.00 H new ATOM 0 HA PHE A 445 3.506 -6.308 -4.383 1.00 0.00 H new ATOM 0 HB2 PHE A 445 1.690 -5.233 -2.195 1.00 0.00 H new ATOM 0 HB3 PHE A 445 1.878 -4.544 -3.796 1.00 0.00 H new ATOM 0 HD1 PHE A 445 1.490 -6.319 -5.792 1.00 0.00 H new ATOM 0 HD2 PHE A 445 -0.135 -6.628 -1.825 1.00 0.00 H new ATOM 0 HE1 PHE A 445 -0.311 -7.797 -6.647 1.00 0.00 H new ATOM 0 HE2 PHE A 445 -1.934 -8.114 -2.679 1.00 0.00 H new ATOM 0 HZ PHE A 445 -2.019 -8.699 -5.089 1.00 0.00 H new ATOM 295 N PHE A 446 4.711 -4.166 -3.716 1.00 0.00 N ATOM 296 CA PHE A 446 5.699 -3.142 -3.424 1.00 0.00 C ATOM 297 C PHE A 446 5.275 -1.818 -4.049 1.00 0.00 C ATOM 298 O PHE A 446 4.683 -1.810 -5.128 1.00 0.00 O ATOM 299 CB PHE A 446 7.053 -3.597 -3.969 1.00 0.00 C ATOM 300 CG PHE A 446 8.127 -2.529 -3.954 1.00 0.00 C ATOM 301 CD1 PHE A 446 8.494 -1.906 -2.750 1.00 0.00 C ATOM 302 CD2 PHE A 446 8.754 -2.156 -5.152 1.00 0.00 C ATOM 303 CE1 PHE A 446 9.466 -0.899 -2.751 1.00 0.00 C ATOM 304 CE2 PHE A 446 9.735 -1.157 -5.148 1.00 0.00 C ATOM 305 CZ PHE A 446 10.089 -0.525 -3.949 1.00 0.00 C ATOM 0 H PHE A 446 4.316 -4.093 -4.653 1.00 0.00 H new ATOM 0 HA PHE A 446 5.780 -2.993 -2.347 1.00 0.00 H new ATOM 0 HB2 PHE A 446 7.398 -4.450 -3.384 1.00 0.00 H new ATOM 0 HB3 PHE A 446 6.920 -3.946 -4.993 1.00 0.00 H new ATOM 0 HD1 PHE A 446 8.026 -2.204 -1.823 1.00 0.00 H new ATOM 0 HD2 PHE A 446 8.480 -2.640 -6.078 1.00 0.00 H new ATOM 0 HE1 PHE A 446 9.736 -0.410 -1.827 1.00 0.00 H new ATOM 0 HE2 PHE A 446 10.219 -0.873 -6.071 1.00 0.00 H new ATOM 0 HZ PHE A 446 10.841 0.250 -3.948 1.00 0.00 H new ATOM 315 N CYS A 447 5.581 -0.709 -3.366 1.00 0.00 N ATOM 316 CA CYS A 447 5.290 0.630 -3.847 1.00 0.00 C ATOM 317 C CYS A 447 6.604 1.401 -3.932 1.00 0.00 C ATOM 318 O CYS A 447 7.317 1.530 -2.935 1.00 0.00 O ATOM 319 CB CYS A 447 4.279 1.280 -2.900 1.00 0.00 C ATOM 320 SG CYS A 447 3.611 2.789 -3.647 1.00 0.00 S ATOM 0 H CYS A 447 6.042 -0.725 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 447 4.844 0.621 -4.842 1.00 0.00 H new ATOM 0 HB2 CYS A 447 3.470 0.582 -2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 447 4.758 1.516 -1.950 1.00 0.00 H new ATOM 0 HG CYS A 447 3.599 3.742 -2.763 1.00 0.00 H new ATOM 325 N ARG A 448 6.928 1.910 -5.121 1.00 0.00 N ATOM 326 CA ARG A 448 8.234 2.497 -5.401 1.00 0.00 C ATOM 327 C ARG A 448 8.256 4.005 -5.166 1.00 0.00 C ATOM 328 O ARG A 448 9.330 4.608 -5.146 1.00 0.00 O ATOM 329 CB ARG A 448 8.604 2.139 -6.846 1.00 0.00 C ATOM 330 CG ARG A 448 9.970 2.670 -7.297 1.00 0.00 C ATOM 331 CD ARG A 448 11.101 2.165 -6.398 1.00 0.00 C ATOM 332 NE ARG A 448 12.400 2.675 -6.853 1.00 0.00 N ATOM 333 CZ ARG A 448 13.581 2.221 -6.422 1.00 0.00 C ATOM 334 NH1 ARG A 448 13.648 1.249 -5.513 1.00 0.00 N ATOM 335 NH2 ARG A 448 14.709 2.740 -6.901 1.00 0.00 N ATOM 0 H ARG A 448 6.290 1.926 -5.917 1.00 0.00 H new ATOM 0 HA ARG A 448 8.974 2.090 -4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 448 8.595 1.054 -6.953 1.00 0.00 H new ATOM 0 HB3 ARG A 448 7.836 2.531 -7.513 1.00 0.00 H new ATOM 0 HG2 ARG A 448 10.158 2.362 -8.326 1.00 0.00 H new ATOM 0 HG3 ARG A 448 9.957 3.760 -7.288 1.00 0.00 H new ATOM 0 HD2 ARG A 448 10.922 2.480 -5.370 1.00 0.00 H new ATOM 0 HD3 ARG A 448 11.113 1.075 -6.400 1.00 0.00 H new ATOM 0 HE ARG A 448 12.402 3.425 -7.544 1.00 0.00 H new ATOM 0 HH11 ARG A 448 12.791 0.842 -5.137 1.00 0.00 H new ATOM 0 HH12 ARG A 448 14.556 0.912 -5.193 1.00 0.00 H new ATOM 0 HH21 ARG A 448 14.672 3.485 -7.597 1.00 0.00 H new ATOM 0 HH22 ARG A 448 15.610 2.393 -6.572 1.00 0.00 H new ATOM 349 N ASP A 449 7.089 4.628 -4.987 1.00 0.00 N ATOM 350 CA ASP A 449 7.000 6.069 -4.813 1.00 0.00 C ATOM 351 C ASP A 449 7.695 6.517 -3.531 1.00 0.00 C ATOM 352 O ASP A 449 7.814 5.745 -2.579 1.00 0.00 O ATOM 353 CB ASP A 449 5.530 6.485 -4.832 1.00 0.00 C ATOM 354 CG ASP A 449 4.929 6.273 -6.220 1.00 0.00 C ATOM 355 OD1 ASP A 449 4.545 5.122 -6.521 1.00 0.00 O ATOM 356 OD2 ASP A 449 4.856 7.269 -6.972 1.00 0.00 O ATOM 0 H ASP A 449 6.190 4.148 -4.960 1.00 0.00 H new ATOM 0 HA ASP A 449 7.517 6.563 -5.636 1.00 0.00 H new ATOM 0 HB2 ASP A 449 4.973 5.905 -4.096 1.00 0.00 H new ATOM 0 HB3 ASP A 449 5.439 7.533 -4.547 1.00 0.00 H new ATOM 361 N GLN A 450 8.161 7.770 -3.509 1.00 0.00 N ATOM 362 CA GLN A 450 8.969 8.299 -2.417 1.00 0.00 C ATOM 363 C GLN A 450 8.170 8.519 -1.128 1.00 0.00 C ATOM 364 O GLN A 450 8.751 8.910 -0.115 1.00 0.00 O ATOM 365 CB GLN A 450 9.658 9.589 -2.871 1.00 0.00 C ATOM 366 CG GLN A 450 8.644 10.696 -3.161 1.00 0.00 C ATOM 367 CD GLN A 450 9.338 11.975 -3.616 1.00 0.00 C ATOM 368 OE1 GLN A 450 9.342 12.307 -4.799 1.00 0.00 O ATOM 369 NE2 GLN A 450 9.933 12.709 -2.681 1.00 0.00 N ATOM 0 H GLN A 450 7.985 8.445 -4.253 1.00 0.00 H new ATOM 0 HA GLN A 450 9.721 7.550 -2.171 1.00 0.00 H new ATOM 0 HB2 GLN A 450 10.351 9.923 -2.099 1.00 0.00 H new ATOM 0 HB3 GLN A 450 10.248 9.392 -3.766 1.00 0.00 H new ATOM 0 HG2 GLN A 450 7.949 10.363 -3.931 1.00 0.00 H new ATOM 0 HG3 GLN A 450 8.056 10.897 -2.266 1.00 0.00 H new ATOM 0 HE21 GLN A 450 9.913 12.408 -1.707 1.00 0.00 H new ATOM 0 HE22 GLN A 450 10.410 13.573 -2.938 1.00 0.00 H new ATOM 378 N VAL A 451 6.857 8.277 -1.156 1.00 0.00 N ATOM 379 CA VAL A 451 6.010 8.408 0.023 1.00 0.00 C ATOM 380 C VAL A 451 5.608 7.037 0.567 1.00 0.00 C ATOM 381 O VAL A 451 4.984 6.960 1.624 1.00 0.00 O ATOM 382 CB VAL A 451 4.780 9.265 -0.287 1.00 0.00 C ATOM 383 CG1 VAL A 451 5.189 10.675 -0.714 1.00 0.00 C ATOM 384 CG2 VAL A 451 3.935 8.631 -1.388 1.00 0.00 C ATOM 0 H VAL A 451 6.356 7.986 -1.996 1.00 0.00 H new ATOM 0 HA VAL A 451 6.585 8.913 0.799 1.00 0.00 H new ATOM 0 HB VAL A 451 4.188 9.326 0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 451 4.297 11.263 -0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 451 5.752 11.150 0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 451 5.810 10.619 -1.608 1.00 0.00 H new ATOM 0 HG21 VAL A 451 3.068 9.260 -1.589 1.00 0.00 H new ATOM 0 HG22 VAL A 451 4.532 8.535 -2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 451 3.601 7.644 -1.068 1.00 0.00 H new ATOM 394 N CYS A 452 5.962 5.963 -0.148 1.00 0.00 N ATOM 395 CA CYS A 452 5.696 4.597 0.278 1.00 0.00 C ATOM 396 C CYS A 452 7.028 3.873 0.491 1.00 0.00 C ATOM 397 O CYS A 452 7.361 3.512 1.617 1.00 0.00 O ATOM 398 CB CYS A 452 4.838 3.879 -0.769 1.00 0.00 C ATOM 399 SG CYS A 452 3.279 4.763 -1.053 1.00 0.00 S ATOM 0 H CYS A 452 6.445 6.025 -1.044 1.00 0.00 H new ATOM 0 HA CYS A 452 5.143 4.600 1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 452 5.391 3.800 -1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 452 4.628 2.862 -0.437 1.00 0.00 H new ATOM 0 HG CYS A 452 2.394 3.939 -1.531 1.00 0.00 H new ATOM 404 N PHE A 453 7.776 3.679 -0.600 1.00 0.00 N ATOM 405 CA PHE A 453 9.114 3.101 -0.626 1.00 0.00 C ATOM 406 C PHE A 453 9.271 1.826 0.211 1.00 0.00 C ATOM 407 O PHE A 453 10.367 1.528 0.683 1.00 0.00 O ATOM 408 CB PHE A 453 10.141 4.178 -0.266 1.00 0.00 C ATOM 409 CG PHE A 453 11.558 3.849 -0.691 1.00 0.00 C ATOM 410 CD1 PHE A 453 11.878 3.777 -2.053 1.00 0.00 C ATOM 411 CD2 PHE A 453 12.549 3.617 0.274 1.00 0.00 C ATOM 412 CE1 PHE A 453 13.186 3.472 -2.452 1.00 0.00 C ATOM 413 CE2 PHE A 453 13.859 3.310 -0.126 1.00 0.00 C ATOM 414 CZ PHE A 453 14.177 3.237 -1.489 1.00 0.00 C ATOM 0 H PHE A 453 7.445 3.934 -1.530 1.00 0.00 H new ATOM 0 HA PHE A 453 9.298 2.759 -1.644 1.00 0.00 H new ATOM 0 HB2 PHE A 453 9.843 5.118 -0.730 1.00 0.00 H new ATOM 0 HB3 PHE A 453 10.124 4.335 0.812 1.00 0.00 H new ATOM 0 HD1 PHE A 453 11.115 3.957 -2.796 1.00 0.00 H new ATOM 0 HD2 PHE A 453 12.304 3.675 1.324 1.00 0.00 H new ATOM 0 HE1 PHE A 453 13.431 3.418 -3.502 1.00 0.00 H new ATOM 0 HE2 PHE A 453 14.622 3.130 0.617 1.00 0.00 H new ATOM 0 HZ PHE A 453 15.185 3.000 -1.797 1.00 0.00 H new ATOM 424 N LYS A 454 8.188 1.064 0.406 1.00 0.00 N ATOM 425 CA LYS A 454 8.194 -0.137 1.232 1.00 0.00 C ATOM 426 C LYS A 454 7.313 -1.227 0.628 1.00 0.00 C ATOM 427 O LYS A 454 6.527 -0.973 -0.283 1.00 0.00 O ATOM 428 CB LYS A 454 7.703 0.205 2.643 1.00 0.00 C ATOM 429 CG LYS A 454 8.717 1.068 3.394 1.00 0.00 C ATOM 430 CD LYS A 454 8.163 1.439 4.773 1.00 0.00 C ATOM 431 CE LYS A 454 9.179 2.271 5.554 1.00 0.00 C ATOM 432 NZ LYS A 454 9.450 3.565 4.890 1.00 0.00 N ATOM 0 H LYS A 454 7.280 1.270 -0.010 1.00 0.00 H new ATOM 0 HA LYS A 454 9.216 -0.514 1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 454 6.751 0.732 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 454 7.523 -0.715 3.200 1.00 0.00 H new ATOM 0 HG2 LYS A 454 9.658 0.528 3.503 1.00 0.00 H new ATOM 0 HG3 LYS A 454 8.932 1.971 2.824 1.00 0.00 H new ATOM 0 HD2 LYS A 454 7.236 2.000 4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 454 7.921 0.534 5.330 1.00 0.00 H new ATOM 0 HE2 LYS A 454 8.805 2.450 6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 454 10.109 1.711 5.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 454 9.978 4.184 5.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 454 10.012 3.403 4.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 454 8.550 4.019 4.634 1.00 0.00 H new ATOM 446 N TYR A 455 7.456 -2.446 1.150 1.00 0.00 N ATOM 447 CA TYR A 455 6.659 -3.587 0.738 1.00 0.00 C ATOM 448 C TYR A 455 5.390 -3.668 1.579 1.00 0.00 C ATOM 449 O TYR A 455 5.376 -3.245 2.736 1.00 0.00 O ATOM 450 CB TYR A 455 7.483 -4.871 0.846 1.00 0.00 C ATOM 451 CG TYR A 455 8.618 -4.946 -0.149 1.00 0.00 C ATOM 452 CD1 TYR A 455 9.833 -4.293 0.108 1.00 0.00 C ATOM 453 CD2 TYR A 455 8.448 -5.671 -1.337 1.00 0.00 C ATOM 454 CE1 TYR A 455 10.881 -4.361 -0.819 1.00 0.00 C ATOM 455 CE2 TYR A 455 9.489 -5.735 -2.275 1.00 0.00 C ATOM 456 CZ TYR A 455 10.711 -5.080 -2.018 1.00 0.00 C ATOM 457 OH TYR A 455 11.728 -5.144 -2.927 1.00 0.00 O ATOM 0 H TYR A 455 8.137 -2.664 1.877 1.00 0.00 H new ATOM 0 HA TYR A 455 6.365 -3.464 -0.304 1.00 0.00 H new ATOM 0 HB2 TYR A 455 7.889 -4.949 1.855 1.00 0.00 H new ATOM 0 HB3 TYR A 455 6.826 -5.728 0.700 1.00 0.00 H new ATOM 0 HD1 TYR A 455 9.961 -3.736 1.024 1.00 0.00 H new ATOM 0 HD2 TYR A 455 7.515 -6.180 -1.530 1.00 0.00 H new ATOM 0 HE1 TYR A 455 11.817 -3.863 -0.615 1.00 0.00 H new ATOM 0 HE2 TYR A 455 9.355 -6.286 -3.194 1.00 0.00 H new ATOM 0 HH TYR A 455 11.445 -5.680 -3.697 1.00 0.00 H new ATOM 467 N PHE A 456 4.322 -4.211 0.996 1.00 0.00 N ATOM 468 CA PHE A 456 3.032 -4.296 1.656 1.00 0.00 C ATOM 469 C PHE A 456 2.252 -5.518 1.182 1.00 0.00 C ATOM 470 O PHE A 456 2.591 -6.142 0.176 1.00 0.00 O ATOM 471 CB PHE A 456 2.213 -3.044 1.338 1.00 0.00 C ATOM 472 CG PHE A 456 2.852 -1.733 1.743 1.00 0.00 C ATOM 473 CD1 PHE A 456 2.796 -1.304 3.078 1.00 0.00 C ATOM 474 CD2 PHE A 456 3.496 -0.941 0.780 1.00 0.00 C ATOM 475 CE1 PHE A 456 3.371 -0.078 3.443 1.00 0.00 C ATOM 476 CE2 PHE A 456 4.072 0.283 1.146 1.00 0.00 C ATOM 477 CZ PHE A 456 4.006 0.716 2.477 1.00 0.00 C ATOM 0 H PHE A 456 4.333 -4.602 0.054 1.00 0.00 H new ATOM 0 HA PHE A 456 3.206 -4.380 2.729 1.00 0.00 H new ATOM 0 HB2 PHE A 456 2.020 -3.019 0.266 1.00 0.00 H new ATOM 0 HB3 PHE A 456 1.246 -3.127 1.834 1.00 0.00 H new ATOM 0 HD1 PHE A 456 2.311 -1.917 3.823 1.00 0.00 H new ATOM 0 HD2 PHE A 456 3.548 -1.276 -0.246 1.00 0.00 H new ATOM 0 HE1 PHE A 456 3.325 0.255 4.469 1.00 0.00 H new ATOM 0 HE2 PHE A 456 4.566 0.892 0.403 1.00 0.00 H new ATOM 0 HZ PHE A 456 4.444 1.662 2.759 1.00 0.00 H new ATOM 487 N CYS A 457 1.199 -5.842 1.934 1.00 0.00 N ATOM 488 CA CYS A 457 0.205 -6.830 1.561 1.00 0.00 C ATOM 489 C CYS A 457 -1.044 -6.090 1.082 1.00 0.00 C ATOM 490 O CYS A 457 -1.088 -4.860 1.136 1.00 0.00 O ATOM 491 CB CYS A 457 -0.071 -7.735 2.760 1.00 0.00 C ATOM 492 SG CYS A 457 -0.573 -6.718 4.176 1.00 0.00 S ATOM 0 H CYS A 457 1.016 -5.410 2.840 1.00 0.00 H new ATOM 0 HA CYS A 457 0.553 -7.468 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 457 -0.855 -8.452 2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 457 0.821 -8.310 3.009 1.00 0.00 H new ATOM 0 HG CYS A 457 -0.129 -7.254 5.274 1.00 0.00 H new ATOM 497 N ARG A 458 -2.068 -6.810 0.611 1.00 0.00 N ATOM 498 CA ARG A 458 -3.271 -6.160 0.098 1.00 0.00 C ATOM 499 C ARG A 458 -3.962 -5.330 1.183 1.00 0.00 C ATOM 500 O ARG A 458 -4.631 -4.346 0.871 1.00 0.00 O ATOM 501 CB ARG A 458 -4.220 -7.213 -0.487 1.00 0.00 C ATOM 502 CG ARG A 458 -4.743 -8.164 0.593 1.00 0.00 C ATOM 503 CD ARG A 458 -5.609 -9.247 -0.045 1.00 0.00 C ATOM 504 NE ARG A 458 -6.125 -10.170 0.973 1.00 0.00 N ATOM 505 CZ ARG A 458 -6.863 -11.253 0.702 1.00 0.00 C ATOM 506 NH1 ARG A 458 -7.173 -11.569 -0.553 1.00 0.00 N ATOM 507 NH2 ARG A 458 -7.293 -12.027 1.692 1.00 0.00 N ATOM 0 H ARG A 458 -2.086 -7.829 0.576 1.00 0.00 H new ATOM 0 HA ARG A 458 -2.983 -5.471 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 458 -5.060 -6.716 -0.973 1.00 0.00 H new ATOM 0 HB3 ARG A 458 -3.700 -7.785 -1.255 1.00 0.00 H new ATOM 0 HG2 ARG A 458 -3.908 -8.620 1.124 1.00 0.00 H new ATOM 0 HG3 ARG A 458 -5.324 -7.608 1.329 1.00 0.00 H new ATOM 0 HD2 ARG A 458 -6.440 -8.786 -0.579 1.00 0.00 H new ATOM 0 HD3 ARG A 458 -5.025 -9.800 -0.780 1.00 0.00 H new ATOM 0 HE ARG A 458 -5.907 -9.973 1.950 1.00 0.00 H new ATOM 0 HH11 ARG A 458 -6.847 -10.983 -1.322 1.00 0.00 H new ATOM 0 HH12 ARG A 458 -7.736 -12.397 -0.746 1.00 0.00 H new ATOM 0 HH21 ARG A 458 -7.061 -11.796 2.658 1.00 0.00 H new ATOM 0 HH22 ARG A 458 -7.856 -12.853 1.486 1.00 0.00 H new ATOM 521 N SER A 459 -3.802 -5.723 2.449 1.00 0.00 N ATOM 522 CA SER A 459 -4.425 -5.020 3.559 1.00 0.00 C ATOM 523 C SER A 459 -3.768 -3.665 3.749 1.00 0.00 C ATOM 524 O SER A 459 -4.437 -2.637 3.857 1.00 0.00 O ATOM 525 CB SER A 459 -4.217 -5.828 4.838 1.00 0.00 C ATOM 526 OG SER A 459 -5.098 -5.369 5.840 1.00 0.00 O ATOM 0 H SER A 459 -3.242 -6.529 2.726 1.00 0.00 H new ATOM 0 HA SER A 459 -5.487 -4.892 3.347 1.00 0.00 H new ATOM 0 HB2 SER A 459 -4.392 -6.886 4.643 1.00 0.00 H new ATOM 0 HB3 SER A 459 -3.185 -5.732 5.176 1.00 0.00 H new ATOM 0 HG SER A 459 -4.639 -4.712 6.404 1.00 0.00 H new ATOM 532 N CYS A 460 -2.435 -3.687 3.785 1.00 0.00 N ATOM 533 CA CYS A 460 -1.637 -2.530 4.108 1.00 0.00 C ATOM 534 C CYS A 460 -1.482 -1.617 2.891 1.00 0.00 C ATOM 535 O CYS A 460 -1.223 -0.423 3.038 1.00 0.00 O ATOM 536 CB CYS A 460 -0.301 -3.039 4.643 1.00 0.00 C ATOM 537 SG CYS A 460 -0.605 -4.195 6.008 1.00 0.00 S ATOM 0 H CYS A 460 -1.885 -4.523 3.587 1.00 0.00 H new ATOM 0 HA CYS A 460 -2.119 -1.917 4.870 1.00 0.00 H new ATOM 0 HB2 CYS A 460 0.257 -3.535 3.849 1.00 0.00 H new ATOM 0 HB3 CYS A 460 0.308 -2.203 4.987 1.00 0.00 H new ATOM 0 HG CYS A 460 -0.842 -5.380 5.529 1.00 0.00 H new ATOM 542 N TRP A 461 -1.642 -2.170 1.683 1.00 0.00 N ATOM 543 CA TRP A 461 -1.652 -1.363 0.478 1.00 0.00 C ATOM 544 C TRP A 461 -2.859 -0.430 0.516 1.00 0.00 C ATOM 545 O TRP A 461 -2.748 0.734 0.139 1.00 0.00 O ATOM 546 CB TRP A 461 -1.715 -2.260 -0.762 1.00 0.00 C ATOM 547 CG TRP A 461 -1.780 -1.503 -2.050 1.00 0.00 C ATOM 548 CD1 TRP A 461 -2.903 -1.019 -2.622 1.00 0.00 C ATOM 549 CD2 TRP A 461 -0.691 -1.112 -2.941 1.00 0.00 C ATOM 550 NE1 TRP A 461 -2.589 -0.350 -3.783 1.00 0.00 N ATOM 551 CE2 TRP A 461 -1.231 -0.357 -4.021 1.00 0.00 C ATOM 552 CE3 TRP A 461 0.703 -1.304 -2.928 1.00 0.00 C ATOM 553 CZ2 TRP A 461 -0.428 0.202 -5.022 1.00 0.00 C ATOM 554 CZ3 TRP A 461 1.514 -0.762 -3.936 1.00 0.00 C ATOM 555 CH2 TRP A 461 0.957 -0.002 -4.975 1.00 0.00 C ATOM 0 H TRP A 461 -1.765 -3.170 1.524 1.00 0.00 H new ATOM 0 HA TRP A 461 -0.736 -0.774 0.427 1.00 0.00 H new ATOM 0 HB2 TRP A 461 -0.838 -2.908 -0.776 1.00 0.00 H new ATOM 0 HB3 TRP A 461 -2.589 -2.907 -0.687 1.00 0.00 H new ATOM 0 HD1 TRP A 461 -3.901 -1.139 -2.227 1.00 0.00 H new ATOM 0 HE1 TRP A 461 -3.276 0.096 -4.392 1.00 0.00 H new ATOM 0 HE3 TRP A 461 1.155 -1.876 -2.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 -0.870 0.782 -5.819 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 2.580 -0.932 -3.912 1.00 0.00 H new ATOM 0 HH2 TRP A 461 1.594 0.424 -5.736 1.00 0.00 H new ATOM 566 N HIS A 462 -4.015 -0.921 0.971 1.00 0.00 N ATOM 567 CA HIS A 462 -5.185 -0.068 1.082 1.00 0.00 C ATOM 568 C HIS A 462 -5.053 0.881 2.271 1.00 0.00 C ATOM 569 O HIS A 462 -5.711 1.916 2.297 1.00 0.00 O ATOM 570 CB HIS A 462 -6.442 -0.928 1.197 1.00 0.00 C ATOM 571 CG HIS A 462 -6.722 -1.730 -0.048 1.00 0.00 C ATOM 572 ND1 HIS A 462 -6.612 -1.250 -1.355 1.00 0.00 N ATOM 573 CD2 HIS A 462 -7.126 -3.032 -0.077 1.00 0.00 C ATOM 574 CE1 HIS A 462 -6.951 -2.284 -2.142 1.00 0.00 C ATOM 575 NE2 HIS A 462 -7.267 -3.363 -1.403 1.00 0.00 N ATOM 0 H HIS A 462 -4.158 -1.888 1.262 1.00 0.00 H new ATOM 0 HA HIS A 462 -5.265 0.543 0.183 1.00 0.00 H new ATOM 0 HB2 HIS A 462 -6.335 -1.606 2.043 1.00 0.00 H new ATOM 0 HB3 HIS A 462 -7.297 -0.286 1.409 1.00 0.00 H new ATOM 0 HD2 HIS A 462 -7.300 -3.675 0.773 1.00 0.00 H new ATOM 0 HE1 HIS A 462 -6.968 -2.254 -3.221 1.00 0.00 H new ATOM 0 HE2 HIS A 462 -7.561 -4.270 -1.765 1.00 0.00 H new ATOM 583 N TRP A 463 -4.210 0.555 3.255 1.00 0.00 N ATOM 584 CA TRP A 463 -3.980 1.456 4.380 1.00 0.00 C ATOM 585 C TRP A 463 -3.021 2.589 4.006 1.00 0.00 C ATOM 586 O TRP A 463 -2.846 3.525 4.784 1.00 0.00 O ATOM 587 CB TRP A 463 -3.454 0.669 5.580 1.00 0.00 C ATOM 588 CG TRP A 463 -4.406 -0.308 6.196 1.00 0.00 C ATOM 589 CD1 TRP A 463 -5.749 -0.310 6.049 1.00 0.00 C ATOM 590 CD2 TRP A 463 -4.111 -1.437 7.078 1.00 0.00 C ATOM 591 NE1 TRP A 463 -6.302 -1.346 6.773 1.00 0.00 N ATOM 592 CE2 TRP A 463 -5.335 -2.071 7.436 1.00 0.00 C ATOM 593 CE3 TRP A 463 -2.929 -1.983 7.610 1.00 0.00 C ATOM 594 CZ2 TRP A 463 -5.382 -3.180 8.289 1.00 0.00 C ATOM 595 CZ3 TRP A 463 -2.964 -3.091 8.467 1.00 0.00 C ATOM 596 CH2 TRP A 463 -4.186 -3.689 8.810 1.00 0.00 C ATOM 0 H TRP A 463 -3.682 -0.317 3.293 1.00 0.00 H new ATOM 0 HA TRP A 463 -4.931 1.915 4.649 1.00 0.00 H new ATOM 0 HB2 TRP A 463 -2.560 0.128 5.270 1.00 0.00 H new ATOM 0 HB3 TRP A 463 -3.147 1.379 6.348 1.00 0.00 H new ATOM 0 HD1 TRP A 463 -6.308 0.396 5.452 1.00 0.00 H new ATOM 0 HE1 TRP A 463 -7.301 -1.550 6.813 1.00 0.00 H new ATOM 0 HE3 TRP A 463 -1.978 -1.541 7.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 -6.328 -3.637 8.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 -2.043 -3.488 8.867 1.00 0.00 H new ATOM 0 HH2 TRP A 463 -4.204 -4.540 9.475 1.00 0.00 H new ATOM 607 N ARG A 464 -2.394 2.515 2.826 1.00 0.00 N ATOM 608 CA ARG A 464 -1.505 3.566 2.340 1.00 0.00 C ATOM 609 C ARG A 464 -1.927 4.115 0.981 1.00 0.00 C ATOM 610 O ARG A 464 -1.235 4.969 0.434 1.00 0.00 O ATOM 611 CB ARG A 464 -0.071 3.039 2.279 1.00 0.00 C ATOM 612 CG ARG A 464 0.512 2.788 3.671 1.00 0.00 C ATOM 613 CD ARG A 464 0.703 4.111 4.418 1.00 0.00 C ATOM 614 NE ARG A 464 1.247 3.894 5.763 1.00 0.00 N ATOM 615 CZ ARG A 464 0.512 3.680 6.858 1.00 0.00 C ATOM 616 NH1 ARG A 464 -0.815 3.624 6.799 1.00 0.00 N ATOM 617 NH2 ARG A 464 1.111 3.519 8.033 1.00 0.00 N ATOM 0 H ARG A 464 -2.491 1.726 2.187 1.00 0.00 H new ATOM 0 HA ARG A 464 -1.566 4.396 3.044 1.00 0.00 H new ATOM 0 HB2 ARG A 464 -0.050 2.112 1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 464 0.556 3.756 1.748 1.00 0.00 H new ATOM 0 HG2 ARG A 464 -0.152 2.136 4.238 1.00 0.00 H new ATOM 0 HG3 ARG A 464 1.468 2.271 3.584 1.00 0.00 H new ATOM 0 HD2 ARG A 464 1.375 4.756 3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 464 -0.252 4.631 4.490 1.00 0.00 H new ATOM 0 HE ARG A 464 2.261 3.907 5.870 1.00 0.00 H new ATOM 0 HH11 ARG A 464 -1.291 3.745 5.905 1.00 0.00 H new ATOM 0 HH12 ARG A 464 -1.357 3.460 7.647 1.00 0.00 H new ATOM 0 HH21 ARG A 464 2.128 3.559 8.097 1.00 0.00 H new ATOM 0 HH22 ARG A 464 0.554 3.355 8.871 1.00 0.00 H new ATOM 631 N HIS A 465 -3.048 3.642 0.429 1.00 0.00 N ATOM 632 CA HIS A 465 -3.512 4.101 -0.873 1.00 0.00 C ATOM 633 C HIS A 465 -5.030 4.292 -0.922 1.00 0.00 C ATOM 634 O HIS A 465 -5.595 4.412 -2.008 1.00 0.00 O ATOM 635 CB HIS A 465 -3.039 3.127 -1.954 1.00 0.00 C ATOM 636 CG HIS A 465 -1.543 2.940 -1.980 1.00 0.00 C ATOM 637 ND1 HIS A 465 -0.870 1.765 -1.733 1.00 0.00 N ATOM 638 CD2 HIS A 465 -0.594 3.892 -2.251 1.00 0.00 C ATOM 639 CE1 HIS A 465 0.446 2.001 -1.862 1.00 0.00 C ATOM 640 NE2 HIS A 465 0.671 3.289 -2.177 1.00 0.00 N ATOM 0 H HIS A 465 -3.647 2.942 0.867 1.00 0.00 H new ATOM 0 HA HIS A 465 -3.079 5.084 -1.058 1.00 0.00 H new ATOM 0 HB2 HIS A 465 -3.516 2.160 -1.795 1.00 0.00 H new ATOM 0 HB3 HIS A 465 -3.369 3.489 -2.928 1.00 0.00 H new ATOM 0 HD1 HIS A 465 -1.297 0.870 -1.493 1.00 0.00 H new ATOM 0 HD2 HIS A 465 -0.787 4.929 -2.482 1.00 0.00 H new ATOM 0 HE1 HIS A 465 1.218 1.258 -1.731 1.00 0.00 H new ATOM 648 N SER A 466 -5.708 4.325 0.234 1.00 0.00 N ATOM 649 CA SER A 466 -7.150 4.550 0.274 1.00 0.00 C ATOM 650 C SER A 466 -7.489 6.016 0.027 1.00 0.00 C ATOM 651 O SER A 466 -8.585 6.324 -0.443 1.00 0.00 O ATOM 652 CB SER A 466 -7.713 4.122 1.625 1.00 0.00 C ATOM 653 OG SER A 466 -7.025 4.790 2.668 1.00 0.00 O ATOM 0 H SER A 466 -5.277 4.198 1.150 1.00 0.00 H new ATOM 0 HA SER A 466 -7.600 3.951 -0.518 1.00 0.00 H new ATOM 0 HB2 SER A 466 -8.777 4.352 1.674 1.00 0.00 H new ATOM 0 HB3 SER A 466 -7.614 3.043 1.745 1.00 0.00 H new ATOM 0 HG SER A 466 -7.392 4.512 3.533 1.00 0.00 H new ATOM 659 N MET A 467 -6.559 6.923 0.341 1.00 0.00 N ATOM 660 CA MET A 467 -6.746 8.346 0.106 1.00 0.00 C ATOM 661 C MET A 467 -6.627 8.642 -1.381 1.00 0.00 C ATOM 662 O MET A 467 -5.913 7.941 -2.099 1.00 0.00 O ATOM 663 CB MET A 467 -5.757 9.169 0.941 1.00 0.00 C ATOM 664 CG MET A 467 -4.293 8.958 0.527 1.00 0.00 C ATOM 665 SD MET A 467 -3.598 7.315 0.849 1.00 0.00 S ATOM 666 CE MET A 467 -3.694 7.286 2.657 1.00 0.00 C ATOM 0 H MET A 467 -5.661 6.686 0.763 1.00 0.00 H new ATOM 0 HA MET A 467 -7.747 8.637 0.425 1.00 0.00 H new ATOM 0 HB2 MET A 467 -6.005 10.226 0.848 1.00 0.00 H new ATOM 0 HB3 MET A 467 -5.872 8.906 1.992 1.00 0.00 H new ATOM 0 HG2 MET A 467 -4.206 9.164 -0.540 1.00 0.00 H new ATOM 0 HG3 MET A 467 -3.681 9.696 1.045 1.00 0.00 H new ATOM 0 HE1 MET A 467 -3.060 6.487 3.042 1.00 0.00 H new ATOM 0 HE2 MET A 467 -3.354 8.242 3.055 1.00 0.00 H new ATOM 0 HE3 MET A 467 -4.725 7.111 2.964 1.00 0.00 H new ATOM 676 N GLU A 468 -7.321 9.679 -1.855 1.00 0.00 N ATOM 677 CA GLU A 468 -7.338 10.022 -3.269 1.00 0.00 C ATOM 678 C GLU A 468 -5.999 10.612 -3.717 1.00 0.00 C ATOM 679 O GLU A 468 -5.781 10.814 -4.912 1.00 0.00 O ATOM 680 CB GLU A 468 -8.466 11.021 -3.550 1.00 0.00 C ATOM 681 CG GLU A 468 -9.857 10.454 -3.253 1.00 0.00 C ATOM 682 CD GLU A 468 -10.133 10.290 -1.757 1.00 0.00 C ATOM 683 OE1 GLU A 468 -9.582 11.089 -0.965 1.00 0.00 O ATOM 684 OE2 GLU A 468 -10.895 9.362 -1.410 1.00 0.00 O ATOM 0 H GLU A 468 -7.882 10.298 -1.270 1.00 0.00 H new ATOM 0 HA GLU A 468 -7.510 9.107 -3.835 1.00 0.00 H new ATOM 0 HB2 GLU A 468 -8.309 11.916 -2.948 1.00 0.00 H new ATOM 0 HB3 GLU A 468 -8.420 11.327 -4.595 1.00 0.00 H new ATOM 0 HG2 GLU A 468 -10.611 11.112 -3.685 1.00 0.00 H new ATOM 0 HG3 GLU A 468 -9.960 9.486 -3.743 1.00 0.00 H new ATOM 691 N GLY A 469 -5.099 10.895 -2.771 1.00 0.00 N ATOM 692 CA GLY A 469 -3.828 11.535 -3.065 1.00 0.00 C ATOM 693 C GLY A 469 -2.770 10.573 -3.604 1.00 0.00 C ATOM 694 O GLY A 469 -1.831 11.030 -4.251 1.00 0.00 O ATOM 0 H GLY A 469 -5.237 10.684 -1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 469 -3.990 12.329 -3.794 1.00 0.00 H new ATOM 0 HA3 GLY A 469 -3.450 12.007 -2.158 1.00 0.00 H new ATOM 698 N LEU A 470 -2.902 9.262 -3.352 1.00 0.00 N ATOM 699 CA LEU A 470 -1.885 8.282 -3.734 1.00 0.00 C ATOM 700 C LEU A 470 -2.430 7.200 -4.671 1.00 0.00 C ATOM 701 O LEU A 470 -1.788 6.165 -4.842 1.00 0.00 O ATOM 702 CB LEU A 470 -1.231 7.651 -2.496 1.00 0.00 C ATOM 703 CG LEU A 470 -0.574 8.653 -1.542 1.00 0.00 C ATOM 704 CD1 LEU A 470 0.172 7.902 -0.443 1.00 0.00 C ATOM 705 CD2 LEU A 470 0.431 9.561 -2.248 1.00 0.00 C ATOM 0 H LEU A 470 -3.712 8.858 -2.881 1.00 0.00 H new ATOM 0 HA LEU A 470 -1.122 8.828 -4.290 1.00 0.00 H new ATOM 0 HB2 LEU A 470 -1.988 7.090 -1.948 1.00 0.00 H new ATOM 0 HB3 LEU A 470 -0.478 6.934 -2.824 1.00 0.00 H new ATOM 0 HG LEU A 470 -1.376 9.269 -1.135 1.00 0.00 H new ATOM 0 HD11 LEU A 470 0.639 8.617 0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 470 -0.529 7.280 0.113 1.00 0.00 H new ATOM 0 HD13 LEU A 470 0.940 7.272 -0.890 1.00 0.00 H new ATOM 0 HD21 LEU A 470 0.867 10.252 -1.526 1.00 0.00 H new ATOM 0 HD22 LEU A 470 1.220 8.954 -2.692 1.00 0.00 H new ATOM 0 HD23 LEU A 470 -0.076 10.126 -3.030 1.00 0.00 H new ATOM 717 N ARG A 471 -3.601 7.412 -5.281 1.00 0.00 N ATOM 718 CA ARG A 471 -4.192 6.423 -6.180 1.00 0.00 C ATOM 719 C ARG A 471 -3.467 6.364 -7.527 1.00 0.00 C ATOM 720 O ARG A 471 -3.867 5.612 -8.410 1.00 0.00 O ATOM 721 CB ARG A 471 -5.686 6.694 -6.367 1.00 0.00 C ATOM 722 CG ARG A 471 -6.401 6.566 -5.028 1.00 0.00 C ATOM 723 CD ARG A 471 -7.911 6.681 -5.215 1.00 0.00 C ATOM 724 NE ARG A 471 -8.604 6.565 -3.926 1.00 0.00 N ATOM 725 CZ ARG A 471 -9.928 6.478 -3.787 1.00 0.00 C ATOM 726 NH1 ARG A 471 -10.727 6.495 -4.852 1.00 0.00 N ATOM 727 NH2 ARG A 471 -10.462 6.373 -2.576 1.00 0.00 N ATOM 0 H ARG A 471 -4.156 8.260 -5.167 1.00 0.00 H new ATOM 0 HA ARG A 471 -4.074 5.444 -5.715 1.00 0.00 H new ATOM 0 HB2 ARG A 471 -5.836 7.693 -6.777 1.00 0.00 H new ATOM 0 HB3 ARG A 471 -6.107 5.989 -7.084 1.00 0.00 H new ATOM 0 HG2 ARG A 471 -6.157 5.608 -4.569 1.00 0.00 H new ATOM 0 HG3 ARG A 471 -6.053 7.343 -4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 471 -8.153 7.637 -5.679 1.00 0.00 H new ATOM 0 HD3 ARG A 471 -8.259 5.901 -5.892 1.00 0.00 H new ATOM 0 HE ARG A 471 -8.035 6.550 -3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 471 -10.328 6.575 -5.787 1.00 0.00 H new ATOM 0 HH12 ARG A 471 -11.738 6.428 -4.732 1.00 0.00 H new ATOM 0 HH21 ARG A 471 -9.860 6.359 -1.753 1.00 0.00 H new ATOM 0 HH22 ARG A 471 -11.474 6.306 -2.469 1.00 0.00 H new ATOM 741 N HIS A 472 -2.403 7.154 -7.686 1.00 0.00 N ATOM 742 CA HIS A 472 -1.599 7.166 -8.901 1.00 0.00 C ATOM 743 C HIS A 472 -0.448 6.158 -8.827 1.00 0.00 C ATOM 744 O HIS A 472 0.278 5.980 -9.804 1.00 0.00 O ATOM 745 CB HIS A 472 -1.081 8.582 -9.146 1.00 0.00 C ATOM 746 CG HIS A 472 -0.180 9.070 -8.043 1.00 0.00 C ATOM 747 ND1 HIS A 472 -0.595 9.439 -6.760 1.00 0.00 N ATOM 748 CD2 HIS A 472 1.173 9.214 -8.142 1.00 0.00 C ATOM 749 CE1 HIS A 472 0.528 9.795 -6.117 1.00 0.00 C ATOM 750 NE2 HIS A 472 1.601 9.679 -6.922 1.00 0.00 N ATOM 0 H HIS A 472 -2.077 7.804 -6.971 1.00 0.00 H new ATOM 0 HA HIS A 472 -2.225 6.863 -9.740 1.00 0.00 H new ATOM 0 HB2 HIS A 472 -0.538 8.608 -10.091 1.00 0.00 H new ATOM 0 HB3 HIS A 472 -1.927 9.262 -9.246 1.00 0.00 H new ATOM 0 HD2 HIS A 472 1.785 9.004 -9.007 1.00 0.00 H new ATOM 0 HE1 HIS A 472 0.566 10.130 -5.091 1.00 0.00 H new ATOM 0 HE2 HIS A 472 2.565 9.898 -6.670 1.00 0.00 H new ATOM 758 N HIS A 473 -0.274 5.499 -7.677 1.00 0.00 N ATOM 759 CA HIS A 473 0.746 4.479 -7.503 1.00 0.00 C ATOM 760 C HIS A 473 0.330 3.192 -8.208 1.00 0.00 C ATOM 761 O HIS A 473 -0.856 2.967 -8.453 1.00 0.00 O ATOM 762 CB HIS A 473 0.966 4.207 -6.008 1.00 0.00 C ATOM 763 CG HIS A 473 1.470 5.389 -5.222 1.00 0.00 C ATOM 764 ND1 HIS A 473 1.708 5.393 -3.842 1.00 0.00 N ATOM 765 CD2 HIS A 473 1.762 6.620 -5.733 1.00 0.00 C ATOM 766 CE1 HIS A 473 2.103 6.647 -3.561 1.00 0.00 C ATOM 767 NE2 HIS A 473 2.161 7.396 -4.673 1.00 0.00 N ATOM 0 H HIS A 473 -0.840 5.663 -6.845 1.00 0.00 H new ATOM 0 HA HIS A 473 1.678 4.836 -7.942 1.00 0.00 H new ATOM 0 HB2 HIS A 473 0.025 3.872 -5.571 1.00 0.00 H new ATOM 0 HB3 HIS A 473 1.677 3.387 -5.902 1.00 0.00 H new ATOM 0 HD1 HIS A 473 1.604 4.614 -3.192 1.00 0.00 H new ATOM 0 HD2 HIS A 473 1.693 6.924 -6.767 1.00 0.00 H new ATOM 0 HE1 HIS A 473 2.342 7.005 -2.570 1.00 0.00 H new ATOM 775 N SER A 474 1.312 2.348 -8.533 1.00 0.00 N ATOM 776 CA SER A 474 1.077 1.045 -9.139 1.00 0.00 C ATOM 777 C SER A 474 1.941 0.011 -8.427 1.00 0.00 C ATOM 778 O SER A 474 3.116 0.273 -8.173 1.00 0.00 O ATOM 779 CB SER A 474 1.409 1.085 -10.629 1.00 0.00 C ATOM 780 OG SER A 474 0.584 2.024 -11.287 1.00 0.00 O ATOM 0 H SER A 474 2.299 2.556 -8.380 1.00 0.00 H new ATOM 0 HA SER A 474 0.026 0.775 -9.036 1.00 0.00 H new ATOM 0 HB2 SER A 474 2.457 1.350 -10.769 1.00 0.00 H new ATOM 0 HB3 SER A 474 1.269 0.097 -11.067 1.00 0.00 H new ATOM 0 HG SER A 474 0.806 2.043 -12.241 1.00 0.00 H new ATOM 786 N PRO A 475 1.382 -1.160 -8.095 1.00 0.00 N ATOM 787 CA PRO A 475 2.083 -2.194 -7.359 1.00 0.00 C ATOM 788 C PRO A 475 3.066 -2.950 -8.246 1.00 0.00 C ATOM 789 O PRO A 475 2.853 -3.095 -9.451 1.00 0.00 O ATOM 790 CB PRO A 475 0.983 -3.119 -6.843 1.00 0.00 C ATOM 791 CG PRO A 475 -0.076 -3.024 -7.940 1.00 0.00 C ATOM 792 CD PRO A 475 0.017 -1.564 -8.382 1.00 0.00 C ATOM 0 HA PRO A 475 2.684 -1.776 -6.551 1.00 0.00 H new ATOM 0 HB2 PRO A 475 1.341 -4.140 -6.713 1.00 0.00 H new ATOM 0 HB3 PRO A 475 0.597 -2.791 -5.878 1.00 0.00 H new ATOM 0 HG2 PRO A 475 0.132 -3.709 -8.762 1.00 0.00 H new ATOM 0 HG3 PRO A 475 -1.069 -3.270 -7.564 1.00 0.00 H new ATOM 0 HD2 PRO A 475 -0.209 -1.460 -9.443 1.00 0.00 H new ATOM 0 HD3 PRO A 475 -0.698 -0.944 -7.842 1.00 0.00 H new ATOM 800 N LEU A 476 4.151 -3.435 -7.635 1.00 0.00 N ATOM 801 CA LEU A 476 5.104 -4.316 -8.288 1.00 0.00 C ATOM 802 C LEU A 476 5.019 -5.686 -7.629 1.00 0.00 C ATOM 803 O LEU A 476 4.713 -5.784 -6.441 1.00 0.00 O ATOM 804 CB LEU A 476 6.530 -3.757 -8.204 1.00 0.00 C ATOM 805 CG LEU A 476 6.765 -2.514 -9.073 1.00 0.00 C ATOM 806 CD1 LEU A 476 6.169 -1.248 -8.458 1.00 0.00 C ATOM 807 CD2 LEU A 476 8.268 -2.284 -9.221 1.00 0.00 C ATOM 0 H LEU A 476 4.388 -3.221 -6.666 1.00 0.00 H new ATOM 0 HA LEU A 476 4.858 -4.396 -9.347 1.00 0.00 H new ATOM 0 HB2 LEU A 476 6.752 -3.509 -7.166 1.00 0.00 H new ATOM 0 HB3 LEU A 476 7.232 -4.535 -8.503 1.00 0.00 H new ATOM 0 HG LEU A 476 6.280 -2.700 -10.031 1.00 0.00 H new ATOM 0 HD11 LEU A 476 6.364 -0.399 -9.113 1.00 0.00 H new ATOM 0 HD12 LEU A 476 5.093 -1.374 -8.337 1.00 0.00 H new ATOM 0 HD13 LEU A 476 6.625 -1.067 -7.484 1.00 0.00 H new ATOM 0 HD21 LEU A 476 8.442 -1.402 -9.837 1.00 0.00 H new ATOM 0 HD22 LEU A 476 8.711 -2.132 -8.237 1.00 0.00 H new ATOM 0 HD23 LEU A 476 8.724 -3.153 -9.694 1.00 0.00 H new