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 -137:sc= 0.338 USER MOD Set 1.2: A 452 CYS SG : rot 173:sc= 0.42 USER MOD Set 1.3: A 465 HIS : no HE2:sc= 0.722 K(o=-0.44,f=-10!) USER MOD Set 1.4: A 472 HIS : no HD1:sc= -0.0783 K(o=-0.44,f=-2.8!) USER MOD Set 1.5: A 473 HIS : no HE2:sc= -1.84 K(o=-0.44,f=-15!) USER MOD Set 2.1: A 435 CYS SG : rot 142:sc= 0.471! USER MOD Set 2.2: A 438 CYS SG : rot -11:sc= -2.62! USER MOD Set 2.3: A 457 CYS SG : rot -23:sc= -1.78! USER MOD Set 2.4: A 460 CYS SG : rot -170:sc= 2.52! USER MOD Single : A 436 HIS : no HD1:sc= -0.517 X(o=-0.52,f=-0.051) USER MOD Single : A 439 SER OG : rot 180:sc= -0.111 USER MOD Single : A 440 SER OG : rot 180:sc= 0 USER MOD Single : A 441 GLN : amide:sc= 1.02 K(o=1,f=-0.054) USER MOD Single : A 450 GLN : amide:sc= -0.818! C(o=-0.82!,f=-4.2!) USER MOD Single : A 454 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0287) 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= -0.0893 X(o=-0.089,f=-0.23) USER MOD Single : A 466 SER OG : rot -37:sc= 0.522 USER MOD Single : A 467 MET CE :methyl 161:sc= -0.0681 (180deg=-0.755) USER MOD Single : A 474 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 434 8.464 -10.252 3.522 1.00 0.00 N ATOM 127 CA LEU A 434 7.319 -10.156 4.403 1.00 0.00 C ATOM 128 C LEU A 434 6.764 -8.732 4.338 1.00 0.00 C ATOM 129 O LEU A 434 7.506 -7.801 4.024 1.00 0.00 O ATOM 130 CB LEU A 434 7.798 -10.505 5.818 1.00 0.00 C ATOM 131 CG LEU A 434 6.659 -10.842 6.768 1.00 0.00 C ATOM 132 CD1 LEU A 434 5.928 -12.122 6.355 1.00 0.00 C ATOM 133 CD2 LEU A 434 7.251 -11.072 8.156 1.00 0.00 C ATOM 0 HA LEU A 434 6.523 -10.841 4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 434 8.482 -11.352 5.765 1.00 0.00 H new ATOM 0 HB3 LEU A 434 8.363 -9.665 6.221 1.00 0.00 H new ATOM 0 HG LEU A 434 5.948 -10.016 6.752 1.00 0.00 H new ATOM 0 HD11 LEU A 434 5.123 -12.325 7.061 1.00 0.00 H new ATOM 0 HD12 LEU A 434 5.512 -11.997 5.355 1.00 0.00 H new ATOM 0 HD13 LEU A 434 6.629 -12.957 6.354 1.00 0.00 H new ATOM 0 HD21 LEU A 434 6.452 -11.316 8.856 1.00 0.00 H new ATOM 0 HD22 LEU A 434 7.963 -11.897 8.116 1.00 0.00 H new ATOM 0 HD23 LEU A 434 7.762 -10.168 8.488 1.00 0.00 H new ATOM 145 N CYS A 435 5.475 -8.548 4.632 1.00 0.00 N ATOM 146 CA CYS A 435 4.872 -7.223 4.668 1.00 0.00 C ATOM 147 C CYS A 435 5.535 -6.393 5.769 1.00 0.00 C ATOM 148 O CYS A 435 5.981 -6.943 6.774 1.00 0.00 O ATOM 149 CB CYS A 435 3.363 -7.375 4.875 1.00 0.00 C ATOM 150 SG CYS A 435 2.589 -5.755 5.075 1.00 0.00 S ATOM 0 H CYS A 435 4.830 -9.307 4.849 1.00 0.00 H new ATOM 0 HA CYS A 435 5.029 -6.694 3.728 1.00 0.00 H new ATOM 0 HB2 CYS A 435 2.923 -7.893 4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 435 3.170 -7.989 5.755 1.00 0.00 H new ATOM 0 HG CYS A 435 1.440 -5.745 4.467 1.00 0.00 H new ATOM 155 N HIS A 436 5.609 -5.070 5.590 1.00 0.00 N ATOM 156 CA HIS A 436 6.350 -4.210 6.499 1.00 0.00 C ATOM 157 C HIS A 436 5.445 -3.464 7.480 1.00 0.00 C ATOM 158 O HIS A 436 5.934 -2.930 8.475 1.00 0.00 O ATOM 159 CB HIS A 436 7.208 -3.245 5.682 1.00 0.00 C ATOM 160 CG HIS A 436 8.208 -2.492 6.516 1.00 0.00 C ATOM 161 ND1 HIS A 436 9.521 -2.896 6.761 1.00 0.00 N ATOM 162 CD2 HIS A 436 7.975 -1.303 7.146 1.00 0.00 C ATOM 163 CE1 HIS A 436 10.046 -1.945 7.550 1.00 0.00 C ATOM 164 NE2 HIS A 436 9.144 -0.977 7.793 1.00 0.00 N ATOM 0 H HIS A 436 5.160 -4.576 4.818 1.00 0.00 H new ATOM 0 HA HIS A 436 6.993 -4.838 7.116 1.00 0.00 H new ATOM 0 HB2 HIS A 436 7.736 -3.803 4.909 1.00 0.00 H new ATOM 0 HB3 HIS A 436 6.559 -2.533 5.173 1.00 0.00 H new ATOM 0 HD2 HIS A 436 7.057 -0.733 7.138 1.00 0.00 H new ATOM 0 HE1 HIS A 436 11.054 -1.956 7.937 1.00 0.00 H new ATOM 0 HE2 HIS A 436 9.300 -0.144 8.360 1.00 0.00 H new ATOM 172 N ILE A 437 4.135 -3.416 7.223 1.00 0.00 N ATOM 173 CA ILE A 437 3.210 -2.688 8.087 1.00 0.00 C ATOM 174 C ILE A 437 2.490 -3.639 9.042 1.00 0.00 C ATOM 175 O ILE A 437 2.077 -3.228 10.127 1.00 0.00 O ATOM 176 CB ILE A 437 2.198 -1.927 7.223 1.00 0.00 C ATOM 177 CG1 ILE A 437 2.882 -1.024 6.190 1.00 0.00 C ATOM 178 CG2 ILE A 437 1.270 -1.085 8.102 1.00 0.00 C ATOM 179 CD1 ILE A 437 3.825 0.003 6.821 1.00 0.00 C ATOM 0 H ILE A 437 3.694 -3.873 6.424 1.00 0.00 H new ATOM 0 HA ILE A 437 3.776 -1.978 8.690 1.00 0.00 H new ATOM 0 HB ILE A 437 1.616 -2.674 6.683 1.00 0.00 H new ATOM 0 HG12 ILE A 437 3.444 -1.643 5.491 1.00 0.00 H new ATOM 0 HG13 ILE A 437 2.120 -0.502 5.612 1.00 0.00 H new ATOM 0 HG21 ILE A 437 0.558 -0.551 7.473 1.00 0.00 H new ATOM 0 HG22 ILE A 437 0.730 -1.736 8.789 1.00 0.00 H new ATOM 0 HG23 ILE A 437 1.860 -0.367 8.671 1.00 0.00 H new ATOM 0 HD11 ILE A 437 4.278 0.611 6.038 1.00 0.00 H new ATOM 0 HD12 ILE A 437 3.263 0.645 7.499 1.00 0.00 H new ATOM 0 HD13 ILE A 437 4.607 -0.514 7.376 1.00 0.00 H new ATOM 191 N CYS A 438 2.342 -4.903 8.644 1.00 0.00 N ATOM 192 CA CYS A 438 1.603 -5.886 9.422 1.00 0.00 C ATOM 193 C CYS A 438 2.255 -7.270 9.395 1.00 0.00 C ATOM 194 O CYS A 438 1.894 -8.116 10.212 1.00 0.00 O ATOM 195 CB CYS A 438 0.173 -5.940 8.881 1.00 0.00 C ATOM 196 SG CYS A 438 0.212 -6.139 7.081 1.00 0.00 S ATOM 0 H CYS A 438 2.731 -5.269 7.775 1.00 0.00 H new ATOM 0 HA CYS A 438 1.604 -5.581 10.468 1.00 0.00 H new ATOM 0 HB2 CYS A 438 -0.368 -6.769 9.337 1.00 0.00 H new ATOM 0 HB3 CYS A 438 -0.361 -5.027 9.145 1.00 0.00 H new ATOM 0 HG CYS A 438 1.426 -5.961 6.651 1.00 0.00 H new ATOM 201 N SER A 439 3.199 -7.503 8.470 1.00 0.00 N ATOM 202 CA SER A 439 3.924 -8.766 8.335 1.00 0.00 C ATOM 203 C SER A 439 3.025 -10.002 8.418 1.00 0.00 C ATOM 204 O SER A 439 3.471 -11.074 8.824 1.00 0.00 O ATOM 205 CB SER A 439 5.119 -8.831 9.292 1.00 0.00 C ATOM 206 OG SER A 439 4.805 -8.312 10.566 1.00 0.00 O ATOM 0 H SER A 439 3.482 -6.803 7.784 1.00 0.00 H new ATOM 0 HA SER A 439 4.323 -8.784 7.321 1.00 0.00 H new ATOM 0 HB2 SER A 439 5.447 -9.866 9.393 1.00 0.00 H new ATOM 0 HB3 SER A 439 5.953 -8.272 8.868 1.00 0.00 H new ATOM 0 HG SER A 439 5.592 -8.373 11.147 1.00 0.00 H new ATOM 212 N SER A 440 1.753 -9.871 8.029 1.00 0.00 N ATOM 213 CA SER A 440 0.810 -10.984 8.066 1.00 0.00 C ATOM 214 C SER A 440 0.894 -11.821 6.792 1.00 0.00 C ATOM 215 O SER A 440 0.492 -12.983 6.787 1.00 0.00 O ATOM 216 CB SER A 440 -0.602 -10.425 8.230 1.00 0.00 C ATOM 217 OG SER A 440 -1.520 -11.481 8.430 1.00 0.00 O ATOM 0 H SER A 440 1.355 -8.998 7.683 1.00 0.00 H new ATOM 0 HA SER A 440 1.059 -11.632 8.906 1.00 0.00 H new ATOM 0 HB2 SER A 440 -0.634 -9.739 9.076 1.00 0.00 H new ATOM 0 HB3 SER A 440 -0.880 -9.853 7.345 1.00 0.00 H new ATOM 0 HG SER A 440 -2.423 -11.114 8.536 1.00 0.00 H new ATOM 223 N GLN A 441 1.423 -11.235 5.716 1.00 0.00 N ATOM 224 CA GLN A 441 1.553 -11.891 4.426 1.00 0.00 C ATOM 225 C GLN A 441 2.978 -11.718 3.897 1.00 0.00 C ATOM 226 O GLN A 441 3.702 -10.852 4.386 1.00 0.00 O ATOM 227 CB GLN A 441 0.547 -11.278 3.449 1.00 0.00 C ATOM 228 CG GLN A 441 -0.911 -11.529 3.846 1.00 0.00 C ATOM 229 CD GLN A 441 -1.303 -12.994 3.693 1.00 0.00 C ATOM 230 OE1 GLN A 441 -1.686 -13.428 2.612 1.00 0.00 O ATOM 231 NE2 GLN A 441 -1.212 -13.768 4.771 1.00 0.00 N ATOM 0 H GLN A 441 1.776 -10.278 5.723 1.00 0.00 H new ATOM 0 HA GLN A 441 1.349 -12.956 4.532 1.00 0.00 H new ATOM 0 HB2 GLN A 441 0.720 -10.204 3.386 1.00 0.00 H new ATOM 0 HB3 GLN A 441 0.721 -11.687 2.454 1.00 0.00 H new ATOM 0 HG2 GLN A 441 -1.063 -11.220 4.880 1.00 0.00 H new ATOM 0 HG3 GLN A 441 -1.565 -10.913 3.229 1.00 0.00 H new ATOM 0 HE21 GLN A 441 -0.890 -13.375 5.655 1.00 0.00 H new ATOM 0 HE22 GLN A 441 -1.465 -14.755 4.713 1.00 0.00 H new ATOM 240 N PRO A 442 3.387 -12.529 2.910 1.00 0.00 N ATOM 241 CA PRO A 442 4.716 -12.528 2.303 1.00 0.00 C ATOM 242 C PRO A 442 5.117 -11.219 1.607 1.00 0.00 C ATOM 243 O PRO A 442 6.066 -11.206 0.826 1.00 0.00 O ATOM 244 CB PRO A 442 4.703 -13.680 1.291 1.00 0.00 C ATOM 245 CG PRO A 442 3.575 -14.588 1.776 1.00 0.00 C ATOM 246 CD PRO A 442 2.575 -13.574 2.319 1.00 0.00 C ATOM 0 HA PRO A 442 5.459 -12.642 3.092 1.00 0.00 H new ATOM 0 HB2 PRO A 442 4.518 -13.320 0.279 1.00 0.00 H new ATOM 0 HB3 PRO A 442 5.658 -14.205 1.273 1.00 0.00 H new ATOM 0 HG2 PRO A 442 3.154 -15.186 0.967 1.00 0.00 H new ATOM 0 HG3 PRO A 442 3.911 -15.284 2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 442 1.941 -13.180 1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 442 1.915 -14.027 3.059 1.00 0.00 H new ATOM 254 N GLY A 443 4.407 -10.116 1.867 1.00 0.00 N ATOM 255 CA GLY A 443 4.692 -8.849 1.218 1.00 0.00 C ATOM 256 C GLY A 443 4.534 -8.979 -0.291 1.00 0.00 C ATOM 257 O GLY A 443 5.495 -8.736 -1.021 1.00 0.00 O ATOM 0 H GLY A 443 3.629 -10.084 2.526 1.00 0.00 H new ATOM 0 HA2 GLY A 443 4.018 -8.080 1.596 1.00 0.00 H new ATOM 0 HA3 GLY A 443 5.706 -8.530 1.458 1.00 0.00 H new ATOM 261 N PRO A 444 3.341 -9.365 -0.767 1.00 0.00 N ATOM 262 CA PRO A 444 3.080 -9.657 -2.168 1.00 0.00 C ATOM 263 C PRO A 444 3.097 -8.394 -3.030 1.00 0.00 C ATOM 264 O PRO A 444 3.050 -8.494 -4.256 1.00 0.00 O ATOM 265 CB PRO A 444 1.695 -10.303 -2.186 1.00 0.00 C ATOM 266 CG PRO A 444 1.003 -9.645 -0.994 1.00 0.00 C ATOM 267 CD PRO A 444 2.137 -9.541 0.023 1.00 0.00 C ATOM 0 HA PRO A 444 3.850 -10.307 -2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 444 1.168 -10.106 -3.120 1.00 0.00 H new ATOM 0 HB3 PRO A 444 1.752 -11.386 -2.074 1.00 0.00 H new ATOM 0 HG2 PRO A 444 0.595 -8.667 -1.250 1.00 0.00 H new ATOM 0 HG3 PRO A 444 0.175 -10.248 -0.620 1.00 0.00 H new ATOM 0 HD2 PRO A 444 1.983 -8.700 0.699 1.00 0.00 H new ATOM 0 HD3 PRO A 444 2.198 -10.439 0.639 1.00 0.00 H new ATOM 275 N PHE A 445 3.159 -7.214 -2.405 1.00 0.00 N ATOM 276 CA PHE A 445 3.176 -5.951 -3.123 1.00 0.00 C ATOM 277 C PHE A 445 4.309 -5.053 -2.641 1.00 0.00 C ATOM 278 O PHE A 445 4.812 -5.201 -1.530 1.00 0.00 O ATOM 279 CB PHE A 445 1.825 -5.251 -2.962 1.00 0.00 C ATOM 280 CG PHE A 445 0.645 -6.070 -3.431 1.00 0.00 C ATOM 281 CD1 PHE A 445 0.505 -6.389 -4.790 1.00 0.00 C ATOM 282 CD2 PHE A 445 -0.312 -6.519 -2.508 1.00 0.00 C ATOM 283 CE1 PHE A 445 -0.589 -7.146 -5.228 1.00 0.00 C ATOM 284 CE2 PHE A 445 -1.407 -7.277 -2.946 1.00 0.00 C ATOM 285 CZ PHE A 445 -1.549 -7.587 -4.307 1.00 0.00 C ATOM 0 H PHE A 445 3.198 -7.115 -1.391 1.00 0.00 H new ATOM 0 HA PHE A 445 3.350 -6.156 -4.179 1.00 0.00 H new ATOM 0 HB2 PHE A 445 1.683 -4.997 -1.912 1.00 0.00 H new ATOM 0 HB3 PHE A 445 1.846 -4.313 -3.517 1.00 0.00 H new ATOM 0 HD1 PHE A 445 1.244 -6.050 -5.501 1.00 0.00 H new ATOM 0 HD2 PHE A 445 -0.205 -6.281 -1.460 1.00 0.00 H new ATOM 0 HE1 PHE A 445 -0.693 -7.390 -6.275 1.00 0.00 H new ATOM 0 HE2 PHE A 445 -2.142 -7.623 -2.235 1.00 0.00 H new ATOM 0 HZ PHE A 445 -2.397 -8.165 -4.644 1.00 0.00 H new ATOM 295 N PHE A 446 4.701 -4.113 -3.502 1.00 0.00 N ATOM 296 CA PHE A 446 5.707 -3.105 -3.222 1.00 0.00 C ATOM 297 C PHE A 446 5.321 -1.834 -3.973 1.00 0.00 C ATOM 298 O PHE A 446 4.612 -1.907 -4.979 1.00 0.00 O ATOM 299 CB PHE A 446 7.075 -3.627 -3.667 1.00 0.00 C ATOM 300 CG PHE A 446 8.236 -2.687 -3.417 1.00 0.00 C ATOM 301 CD1 PHE A 446 8.938 -2.750 -2.205 1.00 0.00 C ATOM 302 CD2 PHE A 446 8.617 -1.759 -4.396 1.00 0.00 C ATOM 303 CE1 PHE A 446 10.028 -1.898 -1.980 1.00 0.00 C ATOM 304 CE2 PHE A 446 9.710 -0.910 -4.173 1.00 0.00 C ATOM 305 CZ PHE A 446 10.417 -0.978 -2.963 1.00 0.00 C ATOM 0 H PHE A 446 4.311 -4.036 -4.441 1.00 0.00 H new ATOM 0 HA PHE A 446 5.764 -2.884 -2.156 1.00 0.00 H new ATOM 0 HB2 PHE A 446 7.272 -4.567 -3.152 1.00 0.00 H new ATOM 0 HB3 PHE A 446 7.032 -3.850 -4.733 1.00 0.00 H new ATOM 0 HD1 PHE A 446 8.639 -3.456 -1.444 1.00 0.00 H new ATOM 0 HD2 PHE A 446 8.068 -1.698 -5.324 1.00 0.00 H new ATOM 0 HE1 PHE A 446 10.569 -1.951 -1.047 1.00 0.00 H new ATOM 0 HE2 PHE A 446 10.008 -0.203 -4.933 1.00 0.00 H new ATOM 0 HZ PHE A 446 11.258 -0.323 -2.790 1.00 0.00 H new ATOM 315 N CYS A 447 5.784 -0.674 -3.498 1.00 0.00 N ATOM 316 CA CYS A 447 5.475 0.596 -4.133 1.00 0.00 C ATOM 317 C CYS A 447 6.761 1.368 -4.417 1.00 0.00 C ATOM 318 O CYS A 447 7.730 1.266 -3.666 1.00 0.00 O ATOM 319 CB CYS A 447 4.510 1.385 -3.250 1.00 0.00 C ATOM 320 SG CYS A 447 3.682 2.638 -4.261 1.00 0.00 S ATOM 0 H CYS A 447 6.376 -0.596 -2.671 1.00 0.00 H new ATOM 0 HA CYS A 447 4.985 0.425 -5.092 1.00 0.00 H new ATOM 0 HB2 CYS A 447 3.775 0.716 -2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 447 5.050 1.859 -2.430 1.00 0.00 H new ATOM 0 HG CYS A 447 3.638 3.762 -3.609 1.00 0.00 H new ATOM 325 N ARG A 448 6.770 2.142 -5.506 1.00 0.00 N ATOM 326 CA ARG A 448 7.937 2.898 -5.937 1.00 0.00 C ATOM 327 C ARG A 448 7.580 4.375 -6.078 1.00 0.00 C ATOM 328 O ARG A 448 7.483 4.900 -7.186 1.00 0.00 O ATOM 329 CB ARG A 448 8.468 2.282 -7.236 1.00 0.00 C ATOM 330 CG ARG A 448 9.823 2.877 -7.615 1.00 0.00 C ATOM 331 CD ARG A 448 10.301 2.233 -8.916 1.00 0.00 C ATOM 332 NE ARG A 448 11.612 2.762 -9.317 1.00 0.00 N ATOM 333 CZ ARG A 448 12.782 2.273 -8.895 1.00 0.00 C ATOM 334 NH1 ARG A 448 12.832 1.239 -8.055 1.00 0.00 N ATOM 335 NH2 ARG A 448 13.918 2.821 -9.317 1.00 0.00 N ATOM 0 H ARG A 448 5.959 2.259 -6.114 1.00 0.00 H new ATOM 0 HA ARG A 448 8.732 2.844 -5.194 1.00 0.00 H new ATOM 0 HB2 ARG A 448 8.562 1.202 -7.118 1.00 0.00 H new ATOM 0 HB3 ARG A 448 7.754 2.454 -8.042 1.00 0.00 H new ATOM 0 HG2 ARG A 448 9.739 3.957 -7.738 1.00 0.00 H new ATOM 0 HG3 ARG A 448 10.547 2.702 -6.820 1.00 0.00 H new ATOM 0 HD2 ARG A 448 10.365 1.152 -8.789 1.00 0.00 H new ATOM 0 HD3 ARG A 448 9.573 2.418 -9.706 1.00 0.00 H new ATOM 0 HE ARG A 448 11.630 3.554 -9.959 1.00 0.00 H new ATOM 0 HH11 ARG A 448 11.969 0.808 -7.724 1.00 0.00 H new ATOM 0 HH12 ARG A 448 13.734 0.878 -7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 448 13.894 3.612 -9.961 1.00 0.00 H new ATOM 0 HH22 ARG A 448 14.813 2.450 -8.997 1.00 0.00 H new ATOM 349 N ASP A 449 7.382 5.046 -4.942 1.00 0.00 N ATOM 350 CA ASP A 449 7.050 6.465 -4.917 1.00 0.00 C ATOM 351 C ASP A 449 7.948 7.240 -3.953 1.00 0.00 C ATOM 352 O ASP A 449 8.802 6.659 -3.278 1.00 0.00 O ATOM 353 CB ASP A 449 5.583 6.635 -4.521 1.00 0.00 C ATOM 354 CG ASP A 449 5.001 7.900 -5.142 1.00 0.00 C ATOM 355 OD1 ASP A 449 4.702 7.862 -6.355 1.00 0.00 O ATOM 356 OD2 ASP A 449 4.859 8.895 -4.398 1.00 0.00 O ATOM 0 H ASP A 449 7.448 4.619 -4.018 1.00 0.00 H new ATOM 0 HA ASP A 449 7.215 6.871 -5.915 1.00 0.00 H new ATOM 0 HB2 ASP A 449 5.010 5.767 -4.847 1.00 0.00 H new ATOM 0 HB3 ASP A 449 5.497 6.684 -3.435 1.00 0.00 H new ATOM 361 N GLN A 450 7.754 8.559 -3.883 1.00 0.00 N ATOM 362 CA GLN A 450 8.500 9.416 -2.972 1.00 0.00 C ATOM 363 C GLN A 450 7.833 9.488 -1.594 1.00 0.00 C ATOM 364 O GLN A 450 8.321 10.209 -0.722 1.00 0.00 O ATOM 365 CB GLN A 450 8.736 10.806 -3.581 1.00 0.00 C ATOM 366 CG GLN A 450 7.450 11.590 -3.868 1.00 0.00 C ATOM 367 CD GLN A 450 6.789 11.217 -5.193 1.00 0.00 C ATOM 368 OE1 GLN A 450 7.292 10.390 -5.948 1.00 0.00 O ATOM 369 NE2 GLN A 450 5.649 11.835 -5.485 1.00 0.00 N ATOM 0 H GLN A 450 7.075 9.058 -4.458 1.00 0.00 H new ATOM 0 HA GLN A 450 9.481 8.967 -2.820 1.00 0.00 H new ATOM 0 HB2 GLN A 450 9.359 11.387 -2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 450 9.295 10.694 -4.510 1.00 0.00 H new ATOM 0 HG2 GLN A 450 6.742 11.419 -3.057 1.00 0.00 H new ATOM 0 HG3 GLN A 450 7.678 12.656 -3.873 1.00 0.00 H new ATOM 0 HE21 GLN A 450 5.258 12.517 -4.835 1.00 0.00 H new ATOM 0 HE22 GLN A 450 5.165 11.627 -6.359 1.00 0.00 H new ATOM 378 N VAL A 451 6.731 8.756 -1.388 1.00 0.00 N ATOM 379 CA VAL A 451 6.076 8.674 -0.085 1.00 0.00 C ATOM 380 C VAL A 451 6.023 7.236 0.425 1.00 0.00 C ATOM 381 O VAL A 451 5.878 7.027 1.630 1.00 0.00 O ATOM 382 CB VAL A 451 4.665 9.275 -0.128 1.00 0.00 C ATOM 383 CG1 VAL A 451 4.699 10.746 -0.538 1.00 0.00 C ATOM 384 CG2 VAL A 451 3.768 8.515 -1.099 1.00 0.00 C ATOM 0 H VAL A 451 6.274 8.209 -2.117 1.00 0.00 H new ATOM 0 HA VAL A 451 6.676 9.260 0.611 1.00 0.00 H new ATOM 0 HB VAL A 451 4.259 9.191 0.880 1.00 0.00 H new ATOM 0 HG11 VAL A 451 3.683 11.142 -0.559 1.00 0.00 H new ATOM 0 HG12 VAL A 451 5.294 11.310 0.180 1.00 0.00 H new ATOM 0 HG13 VAL A 451 5.144 10.837 -1.529 1.00 0.00 H new ATOM 0 HG21 VAL A 451 2.776 8.966 -1.106 1.00 0.00 H new ATOM 0 HG22 VAL A 451 4.195 8.561 -2.101 1.00 0.00 H new ATOM 0 HG23 VAL A 451 3.692 7.474 -0.785 1.00 0.00 H new ATOM 394 N CYS A 452 6.136 6.242 -0.465 1.00 0.00 N ATOM 395 CA CYS A 452 6.220 4.847 -0.056 1.00 0.00 C ATOM 396 C CYS A 452 7.238 4.100 -0.920 1.00 0.00 C ATOM 397 O CYS A 452 7.279 4.264 -2.138 1.00 0.00 O ATOM 398 CB CYS A 452 4.830 4.202 -0.069 1.00 0.00 C ATOM 399 SG CYS A 452 3.984 4.501 -1.645 1.00 0.00 S ATOM 0 H CYS A 452 6.171 6.386 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 452 6.580 4.788 0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 452 4.922 3.129 0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 452 4.232 4.603 0.750 1.00 0.00 H new ATOM 0 HG CYS A 452 2.883 3.811 -1.684 1.00 0.00 H new ATOM 404 N PHE A 453 8.063 3.274 -0.267 1.00 0.00 N ATOM 405 CA PHE A 453 9.148 2.552 -0.919 1.00 0.00 C ATOM 406 C PHE A 453 9.429 1.237 -0.187 1.00 0.00 C ATOM 407 O PHE A 453 10.573 0.799 -0.089 1.00 0.00 O ATOM 408 CB PHE A 453 10.384 3.452 -0.981 1.00 0.00 C ATOM 409 CG PHE A 453 11.502 2.912 -1.846 1.00 0.00 C ATOM 410 CD1 PHE A 453 11.289 2.725 -3.219 1.00 0.00 C ATOM 411 CD2 PHE A 453 12.752 2.607 -1.283 1.00 0.00 C ATOM 412 CE1 PHE A 453 12.321 2.229 -4.029 1.00 0.00 C ATOM 413 CE2 PHE A 453 13.780 2.108 -2.094 1.00 0.00 C ATOM 414 CZ PHE A 453 13.566 1.918 -3.468 1.00 0.00 C ATOM 0 H PHE A 453 7.992 3.090 0.734 1.00 0.00 H new ATOM 0 HA PHE A 453 8.864 2.293 -1.939 1.00 0.00 H new ATOM 0 HB2 PHE A 453 10.088 4.431 -1.358 1.00 0.00 H new ATOM 0 HB3 PHE A 453 10.762 3.601 0.030 1.00 0.00 H new ATOM 0 HD1 PHE A 453 10.329 2.963 -3.653 1.00 0.00 H new ATOM 0 HD2 PHE A 453 12.921 2.757 -0.227 1.00 0.00 H new ATOM 0 HE1 PHE A 453 12.155 2.087 -5.087 1.00 0.00 H new ATOM 0 HE2 PHE A 453 14.740 1.869 -1.660 1.00 0.00 H new ATOM 0 HZ PHE A 453 14.360 1.533 -4.091 1.00 0.00 H new ATOM 424 N LYS A 454 8.373 0.604 0.339 1.00 0.00 N ATOM 425 CA LYS A 454 8.493 -0.606 1.148 1.00 0.00 C ATOM 426 C LYS A 454 7.528 -1.681 0.660 1.00 0.00 C ATOM 427 O LYS A 454 6.741 -1.449 -0.254 1.00 0.00 O ATOM 428 CB LYS A 454 8.234 -0.262 2.618 1.00 0.00 C ATOM 429 CG LYS A 454 9.268 0.748 3.127 1.00 0.00 C ATOM 430 CD LYS A 454 9.139 0.953 4.639 1.00 0.00 C ATOM 431 CE LYS A 454 7.761 1.484 5.039 1.00 0.00 C ATOM 432 NZ LYS A 454 7.536 2.855 4.533 1.00 0.00 N ATOM 0 H LYS A 454 7.412 0.920 0.213 1.00 0.00 H new ATOM 0 HA LYS A 454 9.503 -1.004 1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 454 7.231 0.149 2.729 1.00 0.00 H new ATOM 0 HB3 LYS A 454 8.276 -1.169 3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 454 10.272 0.397 2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 454 9.133 1.701 2.615 1.00 0.00 H new ATOM 0 HD2 LYS A 454 9.323 0.007 5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 454 9.906 1.651 4.975 1.00 0.00 H new ATOM 0 HE2 LYS A 454 6.988 0.821 4.650 1.00 0.00 H new ATOM 0 HE3 LYS A 454 7.669 1.477 6.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 454 6.621 3.207 4.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 454 8.297 3.479 4.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 454 7.531 2.845 3.493 1.00 0.00 H new ATOM 446 N TYR A 455 7.597 -2.863 1.280 1.00 0.00 N ATOM 447 CA TYR A 455 6.712 -3.970 0.952 1.00 0.00 C ATOM 448 C TYR A 455 5.405 -3.869 1.734 1.00 0.00 C ATOM 449 O TYR A 455 5.376 -3.353 2.850 1.00 0.00 O ATOM 450 CB TYR A 455 7.417 -5.303 1.214 1.00 0.00 C ATOM 451 CG TYR A 455 8.569 -5.559 0.272 1.00 0.00 C ATOM 452 CD1 TYR A 455 8.301 -6.020 -1.027 1.00 0.00 C ATOM 453 CD2 TYR A 455 9.891 -5.335 0.681 1.00 0.00 C ATOM 454 CE1 TYR A 455 9.353 -6.238 -1.926 1.00 0.00 C ATOM 455 CE2 TYR A 455 10.948 -5.560 -0.214 1.00 0.00 C ATOM 456 CZ TYR A 455 10.684 -6.008 -1.524 1.00 0.00 C ATOM 457 OH TYR A 455 11.703 -6.220 -2.402 1.00 0.00 O ATOM 0 H TYR A 455 8.267 -3.073 2.020 1.00 0.00 H new ATOM 0 HA TYR A 455 6.464 -3.919 -0.108 1.00 0.00 H new ATOM 0 HB2 TYR A 455 7.784 -5.317 2.240 1.00 0.00 H new ATOM 0 HB3 TYR A 455 6.694 -6.114 1.123 1.00 0.00 H new ATOM 0 HD1 TYR A 455 7.282 -6.207 -1.333 1.00 0.00 H new ATOM 0 HD2 TYR A 455 10.096 -4.990 1.684 1.00 0.00 H new ATOM 0 HE1 TYR A 455 9.144 -6.583 -2.928 1.00 0.00 H new ATOM 0 HE2 TYR A 455 11.967 -5.389 0.102 1.00 0.00 H new ATOM 0 HH TYR A 455 12.557 -6.014 -1.968 1.00 0.00 H new ATOM 467 N PHE A 456 4.325 -4.371 1.132 1.00 0.00 N ATOM 468 CA PHE A 456 2.989 -4.331 1.704 1.00 0.00 C ATOM 469 C PHE A 456 2.202 -5.565 1.276 1.00 0.00 C ATOM 470 O PHE A 456 2.665 -6.367 0.468 1.00 0.00 O ATOM 471 CB PHE A 456 2.252 -3.089 1.188 1.00 0.00 C ATOM 472 CG PHE A 456 2.914 -1.765 1.487 1.00 0.00 C ATOM 473 CD1 PHE A 456 2.677 -1.119 2.708 1.00 0.00 C ATOM 474 CD2 PHE A 456 3.754 -1.166 0.533 1.00 0.00 C ATOM 475 CE1 PHE A 456 3.273 0.123 2.974 1.00 0.00 C ATOM 476 CE2 PHE A 456 4.354 0.073 0.804 1.00 0.00 C ATOM 477 CZ PHE A 456 4.111 0.718 2.023 1.00 0.00 C ATOM 0 H PHE A 456 4.361 -4.823 0.218 1.00 0.00 H new ATOM 0 HA PHE A 456 3.073 -4.302 2.790 1.00 0.00 H new ATOM 0 HB2 PHE A 456 2.135 -3.181 0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 456 1.250 -3.079 1.617 1.00 0.00 H new ATOM 0 HD1 PHE A 456 2.035 -1.578 3.445 1.00 0.00 H new ATOM 0 HD2 PHE A 456 3.938 -1.660 -0.410 1.00 0.00 H new ATOM 0 HE1 PHE A 456 3.085 0.621 3.914 1.00 0.00 H new ATOM 0 HE2 PHE A 456 5.004 0.530 0.072 1.00 0.00 H new ATOM 0 HZ PHE A 456 4.570 1.674 2.229 1.00 0.00 H new ATOM 487 N CYS A 457 1.000 -5.703 1.832 1.00 0.00 N ATOM 488 CA CYS A 457 0.046 -6.742 1.499 1.00 0.00 C ATOM 489 C CYS A 457 -1.288 -6.076 1.171 1.00 0.00 C ATOM 490 O CYS A 457 -1.408 -4.855 1.273 1.00 0.00 O ATOM 491 CB CYS A 457 -0.051 -7.729 2.662 1.00 0.00 C ATOM 492 SG CYS A 457 -0.591 -6.871 4.155 1.00 0.00 S ATOM 0 H CYS A 457 0.658 -5.067 2.553 1.00 0.00 H new ATOM 0 HA CYS A 457 0.360 -7.313 0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 457 -0.753 -8.526 2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 457 0.917 -8.199 2.833 1.00 0.00 H new ATOM 0 HG CYS A 457 -0.320 -5.604 4.050 1.00 0.00 H new ATOM 497 N ARG A 458 -2.299 -6.854 0.776 1.00 0.00 N ATOM 498 CA ARG A 458 -3.566 -6.282 0.327 1.00 0.00 C ATOM 499 C ARG A 458 -4.206 -5.419 1.418 1.00 0.00 C ATOM 500 O ARG A 458 -4.892 -4.445 1.108 1.00 0.00 O ATOM 501 CB ARG A 458 -4.495 -7.419 -0.093 1.00 0.00 C ATOM 502 CG ARG A 458 -5.782 -6.880 -0.722 1.00 0.00 C ATOM 503 CD ARG A 458 -6.658 -8.037 -1.191 1.00 0.00 C ATOM 504 NE ARG A 458 -7.898 -7.548 -1.808 1.00 0.00 N ATOM 505 CZ ARG A 458 -9.002 -7.219 -1.131 1.00 0.00 C ATOM 506 NH1 ARG A 458 -9.048 -7.315 0.194 1.00 0.00 N ATOM 507 NH2 ARG A 458 -10.075 -6.784 -1.788 1.00 0.00 N ATOM 0 H ARG A 458 -2.264 -7.873 0.759 1.00 0.00 H new ATOM 0 HA ARG A 458 -3.384 -5.627 -0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 458 -3.983 -8.066 -0.805 1.00 0.00 H new ATOM 0 HB3 ARG A 458 -4.740 -8.031 0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 458 -6.324 -6.273 0.003 1.00 0.00 H new ATOM 0 HG3 ARG A 458 -5.541 -6.231 -1.564 1.00 0.00 H new ATOM 0 HD2 ARG A 458 -6.107 -8.646 -1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 458 -6.899 -8.681 -0.345 1.00 0.00 H new ATOM 0 HE ARG A 458 -7.918 -7.453 -2.823 1.00 0.00 H new ATOM 0 HH11 ARG A 458 -8.232 -7.644 0.710 1.00 0.00 H new ATOM 0 HH12 ARG A 458 -9.899 -7.060 0.695 1.00 0.00 H new ATOM 0 HH21 ARG A 458 -10.052 -6.703 -2.805 1.00 0.00 H new ATOM 0 HH22 ARG A 458 -10.920 -6.532 -1.275 1.00 0.00 H new ATOM 521 N SER A 459 -3.989 -5.767 2.689 1.00 0.00 N ATOM 522 CA SER A 459 -4.605 -5.054 3.799 1.00 0.00 C ATOM 523 C SER A 459 -3.983 -3.677 3.991 1.00 0.00 C ATOM 524 O SER A 459 -4.691 -2.669 3.987 1.00 0.00 O ATOM 525 CB SER A 459 -4.450 -5.876 5.074 1.00 0.00 C ATOM 526 OG SER A 459 -5.244 -7.044 4.994 1.00 0.00 O ATOM 0 H SER A 459 -3.388 -6.542 2.970 1.00 0.00 H new ATOM 0 HA SER A 459 -5.662 -4.913 3.573 1.00 0.00 H new ATOM 0 HB2 SER A 459 -3.404 -6.146 5.218 1.00 0.00 H new ATOM 0 HB3 SER A 459 -4.748 -5.282 5.938 1.00 0.00 H new ATOM 0 HG SER A 459 -5.138 -7.568 5.815 1.00 0.00 H new ATOM 532 N CYS A 460 -2.661 -3.624 4.156 1.00 0.00 N ATOM 533 CA CYS A 460 -1.987 -2.375 4.455 1.00 0.00 C ATOM 534 C CYS A 460 -1.744 -1.554 3.192 1.00 0.00 C ATOM 535 O CYS A 460 -1.534 -0.341 3.278 1.00 0.00 O ATOM 536 CB CYS A 460 -0.712 -2.676 5.241 1.00 0.00 C ATOM 537 SG CYS A 460 0.281 -3.889 4.349 1.00 0.00 S ATOM 0 H CYS A 460 -2.043 -4.433 4.087 1.00 0.00 H new ATOM 0 HA CYS A 460 -2.624 -1.749 5.080 1.00 0.00 H new ATOM 0 HB2 CYS A 460 -0.139 -1.760 5.388 1.00 0.00 H new ATOM 0 HB3 CYS A 460 -0.965 -3.056 6.231 1.00 0.00 H new ATOM 0 HG CYS A 460 1.247 -4.305 5.113 1.00 0.00 H new ATOM 542 N TRP A 461 -1.776 -2.187 2.015 1.00 0.00 N ATOM 543 CA TRP A 461 -1.727 -1.432 0.776 1.00 0.00 C ATOM 544 C TRP A 461 -2.942 -0.519 0.718 1.00 0.00 C ATOM 545 O TRP A 461 -2.807 0.655 0.389 1.00 0.00 O ATOM 546 CB TRP A 461 -1.702 -2.369 -0.431 1.00 0.00 C ATOM 547 CG TRP A 461 -1.710 -1.659 -1.747 1.00 0.00 C ATOM 548 CD1 TRP A 461 -2.814 -1.229 -2.400 1.00 0.00 C ATOM 549 CD2 TRP A 461 -0.581 -1.277 -2.590 1.00 0.00 C ATOM 550 NE1 TRP A 461 -2.448 -0.591 -3.565 1.00 0.00 N ATOM 551 CE2 TRP A 461 -1.076 -0.574 -3.727 1.00 0.00 C ATOM 552 CE3 TRP A 461 0.812 -1.441 -2.499 1.00 0.00 C ATOM 553 CZ2 TRP A 461 -0.232 -0.035 -4.706 1.00 0.00 C ATOM 554 CZ3 TRP A 461 1.665 -0.918 -3.485 1.00 0.00 C ATOM 555 CH2 TRP A 461 1.149 -0.210 -4.579 1.00 0.00 C ATOM 0 H TRP A 461 -1.834 -3.199 1.902 1.00 0.00 H new ATOM 0 HA TRP A 461 -0.815 -0.836 0.747 1.00 0.00 H new ATOM 0 HB2 TRP A 461 -0.813 -2.997 -0.373 1.00 0.00 H new ATOM 0 HB3 TRP A 461 -2.565 -3.033 -0.382 1.00 0.00 H new ATOM 0 HD1 TRP A 461 -3.830 -1.365 -2.059 1.00 0.00 H new ATOM 0 HE1 TRP A 461 -3.108 -0.182 -4.226 1.00 0.00 H new ATOM 0 HE3 TRP A 461 1.232 -1.976 -1.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 -0.642 0.507 -5.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 2.732 -1.063 -3.399 1.00 0.00 H new ATOM 0 HH2 TRP A 461 1.817 0.199 -5.322 1.00 0.00 H new ATOM 566 N HIS A 462 -4.129 -1.041 1.043 1.00 0.00 N ATOM 567 CA HIS A 462 -5.342 -0.239 1.017 1.00 0.00 C ATOM 568 C HIS A 462 -5.424 0.704 2.220 1.00 0.00 C ATOM 569 O HIS A 462 -6.229 1.633 2.205 1.00 0.00 O ATOM 570 CB HIS A 462 -6.570 -1.150 0.957 1.00 0.00 C ATOM 571 CG HIS A 462 -6.689 -1.911 -0.338 1.00 0.00 C ATOM 572 ND1 HIS A 462 -6.369 -1.409 -1.604 1.00 0.00 N ATOM 573 CD2 HIS A 462 -7.139 -3.195 -0.463 1.00 0.00 C ATOM 574 CE1 HIS A 462 -6.631 -2.413 -2.461 1.00 0.00 C ATOM 575 NE2 HIS A 462 -7.090 -3.495 -1.804 1.00 0.00 N ATOM 0 H HIS A 462 -4.269 -2.011 1.325 1.00 0.00 H new ATOM 0 HA HIS A 462 -5.316 0.382 0.122 1.00 0.00 H new ATOM 0 HB2 HIS A 462 -6.528 -1.859 1.784 1.00 0.00 H new ATOM 0 HB3 HIS A 462 -7.467 -0.548 1.099 1.00 0.00 H new ATOM 0 HD2 HIS A 462 -7.468 -3.846 0.334 1.00 0.00 H new ATOM 0 HE1 HIS A 462 -6.492 -2.358 -3.531 1.00 0.00 H new ATOM 0 HE2 HIS A 462 -7.356 -4.384 -2.228 1.00 0.00 H new ATOM 583 N TRP A 463 -4.612 0.492 3.262 1.00 0.00 N ATOM 584 CA TRP A 463 -4.589 1.424 4.382 1.00 0.00 C ATOM 585 C TRP A 463 -3.887 2.729 4.005 1.00 0.00 C ATOM 586 O TRP A 463 -4.143 3.750 4.642 1.00 0.00 O ATOM 587 CB TRP A 463 -3.887 0.800 5.591 1.00 0.00 C ATOM 588 CG TRP A 463 -4.560 -0.367 6.244 1.00 0.00 C ATOM 589 CD1 TRP A 463 -5.854 -0.730 6.108 1.00 0.00 C ATOM 590 CD2 TRP A 463 -3.975 -1.341 7.162 1.00 0.00 C ATOM 591 NE1 TRP A 463 -6.105 -1.859 6.858 1.00 0.00 N ATOM 592 CE2 TRP A 463 -4.975 -2.284 7.526 1.00 0.00 C ATOM 593 CE3 TRP A 463 -2.693 -1.526 7.713 1.00 0.00 C ATOM 594 CZ2 TRP A 463 -4.720 -3.355 8.388 1.00 0.00 C ATOM 595 CZ3 TRP A 463 -2.418 -2.600 8.572 1.00 0.00 C ATOM 596 CH2 TRP A 463 -3.429 -3.513 8.913 1.00 0.00 C ATOM 0 H TRP A 463 -3.976 -0.301 3.348 1.00 0.00 H new ATOM 0 HA TRP A 463 -5.624 1.646 4.641 1.00 0.00 H new ATOM 0 HB2 TRP A 463 -2.892 0.485 5.278 1.00 0.00 H new ATOM 0 HB3 TRP A 463 -3.754 1.578 6.343 1.00 0.00 H new ATOM 0 HD1 TRP A 463 -6.583 -0.213 5.502 1.00 0.00 H new ATOM 0 HE1 TRP A 463 -7.012 -2.322 6.912 1.00 0.00 H new ATOM 0 HE3 TRP A 463 -1.906 -0.828 7.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 -5.505 -4.050 8.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 -1.423 -2.726 8.973 1.00 0.00 H new ATOM 0 HH2 TRP A 463 -3.213 -4.336 9.579 1.00 0.00 H new ATOM 607 N ARG A 464 -3.014 2.720 2.989 1.00 0.00 N ATOM 608 CA ARG A 464 -2.309 3.937 2.587 1.00 0.00 C ATOM 609 C ARG A 464 -2.551 4.331 1.128 1.00 0.00 C ATOM 610 O ARG A 464 -2.354 5.490 0.776 1.00 0.00 O ATOM 611 CB ARG A 464 -0.810 3.758 2.874 1.00 0.00 C ATOM 612 CG ARG A 464 -0.073 5.100 2.957 1.00 0.00 C ATOM 613 CD ARG A 464 -0.417 5.867 4.237 1.00 0.00 C ATOM 614 NE ARG A 464 0.129 5.193 5.423 1.00 0.00 N ATOM 615 CZ ARG A 464 -0.593 4.634 6.400 1.00 0.00 C ATOM 616 NH1 ARG A 464 -1.922 4.635 6.368 1.00 0.00 N ATOM 617 NH2 ARG A 464 0.027 4.065 7.430 1.00 0.00 N ATOM 0 H ARG A 464 -2.783 1.893 2.438 1.00 0.00 H new ATOM 0 HA ARG A 464 -2.710 4.763 3.175 1.00 0.00 H new ATOM 0 HB2 ARG A 464 -0.683 3.217 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 464 -0.362 3.147 2.090 1.00 0.00 H new ATOM 0 HG2 ARG A 464 1.002 4.926 2.917 1.00 0.00 H new ATOM 0 HG3 ARG A 464 -0.330 5.709 2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 464 -0.019 6.880 4.175 1.00 0.00 H new ATOM 0 HD3 ARG A 464 -1.499 5.955 4.332 1.00 0.00 H new ATOM 0 HE ARG A 464 1.144 5.148 5.508 1.00 0.00 H new ATOM 0 HH11 ARG A 464 -2.413 5.069 5.586 1.00 0.00 H new ATOM 0 HH12 ARG A 464 -2.451 4.202 7.125 1.00 0.00 H new ATOM 0 HH21 ARG A 464 1.046 4.057 7.471 1.00 0.00 H new ATOM 0 HH22 ARG A 464 -0.517 3.637 8.179 1.00 0.00 H new ATOM 631 N HIS A 465 -2.972 3.399 0.270 1.00 0.00 N ATOM 632 CA HIS A 465 -3.187 3.689 -1.142 1.00 0.00 C ATOM 633 C HIS A 465 -4.667 3.900 -1.478 1.00 0.00 C ATOM 634 O HIS A 465 -5.028 3.951 -2.652 1.00 0.00 O ATOM 635 CB HIS A 465 -2.553 2.597 -2.008 1.00 0.00 C ATOM 636 CG HIS A 465 -1.053 2.536 -1.871 1.00 0.00 C ATOM 637 ND1 HIS A 465 -0.331 1.622 -1.142 1.00 0.00 N ATOM 638 CD2 HIS A 465 -0.150 3.381 -2.458 1.00 0.00 C ATOM 639 CE1 HIS A 465 0.974 1.911 -1.292 1.00 0.00 C ATOM 640 NE2 HIS A 465 1.144 2.980 -2.095 1.00 0.00 N ATOM 0 H HIS A 465 -3.170 2.434 0.534 1.00 0.00 H new ATOM 0 HA HIS A 465 -2.693 4.635 -1.367 1.00 0.00 H new ATOM 0 HB2 HIS A 465 -2.977 1.631 -1.734 1.00 0.00 H new ATOM 0 HB3 HIS A 465 -2.810 2.773 -3.052 1.00 0.00 H new ATOM 0 HD1 HIS A 465 -0.717 0.859 -0.585 1.00 0.00 H new ATOM 0 HD2 HIS A 465 -0.394 4.218 -3.095 1.00 0.00 H new ATOM 0 HE1 HIS A 465 1.779 1.359 -0.830 1.00 0.00 H new ATOM 648 N SER A 466 -5.524 4.018 -0.457 1.00 0.00 N ATOM 649 CA SER A 466 -6.951 4.264 -0.650 1.00 0.00 C ATOM 650 C SER A 466 -7.290 5.739 -0.433 1.00 0.00 C ATOM 651 O SER A 466 -8.462 6.099 -0.353 1.00 0.00 O ATOM 652 CB SER A 466 -7.763 3.341 0.261 1.00 0.00 C ATOM 653 OG SER A 466 -9.137 3.406 -0.063 1.00 0.00 O ATOM 0 H SER A 466 -5.245 3.945 0.522 1.00 0.00 H new ATOM 0 HA SER A 466 -7.217 4.035 -1.682 1.00 0.00 H new ATOM 0 HB2 SER A 466 -7.408 2.316 0.159 1.00 0.00 H new ATOM 0 HB3 SER A 466 -7.615 3.627 1.302 1.00 0.00 H new ATOM 0 HG SER A 466 -9.374 4.327 -0.301 1.00 0.00 H new ATOM 659 N MET A 467 -6.267 6.595 -0.333 1.00 0.00 N ATOM 660 CA MET A 467 -6.439 8.028 -0.124 1.00 0.00 C ATOM 661 C MET A 467 -5.929 8.818 -1.325 1.00 0.00 C ATOM 662 O MET A 467 -5.137 8.321 -2.120 1.00 0.00 O ATOM 663 CB MET A 467 -5.753 8.453 1.179 1.00 0.00 C ATOM 664 CG MET A 467 -4.246 8.200 1.122 1.00 0.00 C ATOM 665 SD MET A 467 -3.352 8.682 2.626 1.00 0.00 S ATOM 666 CE MET A 467 -4.100 7.533 3.810 1.00 0.00 C ATOM 0 H MET A 467 -5.291 6.306 -0.396 1.00 0.00 H new ATOM 0 HA MET A 467 -7.502 8.249 -0.029 1.00 0.00 H new ATOM 0 HB2 MET A 467 -5.940 9.511 1.362 1.00 0.00 H new ATOM 0 HB3 MET A 467 -6.185 7.904 2.016 1.00 0.00 H new ATOM 0 HG2 MET A 467 -4.074 7.140 0.935 1.00 0.00 H new ATOM 0 HG3 MET A 467 -3.829 8.745 0.275 1.00 0.00 H new ATOM 0 HE1 MET A 467 -3.458 7.445 4.687 1.00 0.00 H new ATOM 0 HE2 MET A 467 -5.078 7.908 4.113 1.00 0.00 H new ATOM 0 HE3 MET A 467 -4.215 6.554 3.344 1.00 0.00 H new ATOM 676 N GLU A 468 -6.390 10.066 -1.453 1.00 0.00 N ATOM 677 CA GLU A 468 -6.101 10.914 -2.602 1.00 0.00 C ATOM 678 C GLU A 468 -4.600 11.172 -2.774 1.00 0.00 C ATOM 679 O GLU A 468 -4.162 11.562 -3.852 1.00 0.00 O ATOM 680 CB GLU A 468 -6.871 12.224 -2.408 1.00 0.00 C ATOM 681 CG GLU A 468 -6.843 13.131 -3.639 1.00 0.00 C ATOM 682 CD GLU A 468 -7.463 12.459 -4.866 1.00 0.00 C ATOM 683 OE1 GLU A 468 -8.485 11.757 -4.698 1.00 0.00 O ATOM 684 OE2 GLU A 468 -6.906 12.654 -5.969 1.00 0.00 O ATOM 0 H GLU A 468 -6.979 10.516 -0.752 1.00 0.00 H new ATOM 0 HA GLU A 468 -6.418 10.412 -3.516 1.00 0.00 H new ATOM 0 HB2 GLU A 468 -7.907 11.995 -2.158 1.00 0.00 H new ATOM 0 HB3 GLU A 468 -6.450 12.762 -1.559 1.00 0.00 H new ATOM 0 HG2 GLU A 468 -7.381 14.053 -3.421 1.00 0.00 H new ATOM 0 HG3 GLU A 468 -5.812 13.408 -3.861 1.00 0.00 H new ATOM 691 N GLY A 469 -3.805 10.956 -1.720 1.00 0.00 N ATOM 692 CA GLY A 469 -2.376 11.229 -1.758 1.00 0.00 C ATOM 693 C GLY A 469 -1.548 10.102 -2.382 1.00 0.00 C ATOM 694 O GLY A 469 -0.388 10.330 -2.718 1.00 0.00 O ATOM 0 H GLY A 469 -4.136 10.590 -0.827 1.00 0.00 H new ATOM 0 HA2 GLY A 469 -2.206 12.147 -2.321 1.00 0.00 H new ATOM 0 HA3 GLY A 469 -2.023 11.408 -0.742 1.00 0.00 H new ATOM 698 N LEU A 470 -2.115 8.897 -2.544 1.00 0.00 N ATOM 699 CA LEU A 470 -1.393 7.755 -3.096 1.00 0.00 C ATOM 700 C LEU A 470 -2.250 6.876 -4.011 1.00 0.00 C ATOM 701 O LEU A 470 -1.784 5.825 -4.445 1.00 0.00 O ATOM 702 CB LEU A 470 -0.826 6.881 -1.970 1.00 0.00 C ATOM 703 CG LEU A 470 0.134 7.599 -1.022 1.00 0.00 C ATOM 704 CD1 LEU A 470 -0.581 8.278 0.141 1.00 0.00 C ATOM 705 CD2 LEU A 470 1.069 6.570 -0.392 1.00 0.00 C ATOM 0 H LEU A 470 -3.083 8.694 -2.295 1.00 0.00 H new ATOM 0 HA LEU A 470 -0.590 8.179 -3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 470 -1.656 6.479 -1.388 1.00 0.00 H new ATOM 0 HB3 LEU A 470 -0.308 6.032 -2.415 1.00 0.00 H new ATOM 0 HG LEU A 470 0.654 8.349 -1.618 1.00 0.00 H new ATOM 0 HD11 LEU A 470 0.151 8.771 0.780 1.00 0.00 H new ATOM 0 HD12 LEU A 470 -1.282 9.018 -0.245 1.00 0.00 H new ATOM 0 HD13 LEU A 470 -1.124 7.531 0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 470 1.759 7.072 0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 470 0.483 5.837 0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 470 1.634 6.065 -1.175 1.00 0.00 H new ATOM 717 N ARG A 471 -3.490 7.272 -4.317 1.00 0.00 N ATOM 718 CA ARG A 471 -4.387 6.462 -5.141 1.00 0.00 C ATOM 719 C ARG A 471 -3.909 6.344 -6.587 1.00 0.00 C ATOM 720 O ARG A 471 -4.532 5.645 -7.384 1.00 0.00 O ATOM 721 CB ARG A 471 -5.810 7.030 -5.088 1.00 0.00 C ATOM 722 CG ARG A 471 -5.853 8.426 -5.716 1.00 0.00 C ATOM 723 CD ARG A 471 -7.259 9.020 -5.636 1.00 0.00 C ATOM 724 NE ARG A 471 -8.234 8.253 -6.421 1.00 0.00 N ATOM 725 CZ ARG A 471 -9.486 8.661 -6.643 1.00 0.00 C ATOM 726 NH1 ARG A 471 -9.921 9.819 -6.152 1.00 0.00 N ATOM 727 NH2 ARG A 471 -10.317 7.911 -7.363 1.00 0.00 N ATOM 0 H ARG A 471 -3.895 8.154 -4.003 1.00 0.00 H new ATOM 0 HA ARG A 471 -4.385 5.454 -4.726 1.00 0.00 H new ATOM 0 HB2 ARG A 471 -6.493 6.365 -5.617 1.00 0.00 H new ATOM 0 HB3 ARG A 471 -6.150 7.079 -4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 471 -5.148 9.081 -5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 471 -5.537 8.370 -6.758 1.00 0.00 H new ATOM 0 HD2 ARG A 471 -7.579 9.052 -4.594 1.00 0.00 H new ATOM 0 HD3 ARG A 471 -7.237 10.049 -5.994 1.00 0.00 H new ATOM 0 HE ARG A 471 -7.939 7.361 -6.818 1.00 0.00 H new ATOM 0 HH11 ARG A 471 -9.296 10.406 -5.599 1.00 0.00 H new ATOM 0 HH12 ARG A 471 -10.880 10.120 -6.328 1.00 0.00 H new ATOM 0 HH21 ARG A 471 -9.998 7.022 -7.747 1.00 0.00 H new ATOM 0 HH22 ARG A 471 -11.273 8.226 -7.531 1.00 0.00 H new ATOM 741 N HIS A 472 -2.812 7.024 -6.934 1.00 0.00 N ATOM 742 CA HIS A 472 -2.255 7.037 -8.277 1.00 0.00 C ATOM 743 C HIS A 472 -1.104 6.037 -8.430 1.00 0.00 C ATOM 744 O HIS A 472 -0.530 5.927 -9.514 1.00 0.00 O ATOM 745 CB HIS A 472 -1.806 8.464 -8.598 1.00 0.00 C ATOM 746 CG HIS A 472 -0.777 8.975 -7.628 1.00 0.00 C ATOM 747 ND1 HIS A 472 -1.028 9.377 -6.313 1.00 0.00 N ATOM 748 CD2 HIS A 472 0.554 9.109 -7.895 1.00 0.00 C ATOM 749 CE1 HIS A 472 0.167 9.745 -5.823 1.00 0.00 C ATOM 750 NE2 HIS A 472 1.129 9.603 -6.749 1.00 0.00 N ATOM 0 H HIS A 472 -2.281 7.590 -6.272 1.00 0.00 H new ATOM 0 HA HIS A 472 -3.020 6.723 -8.987 1.00 0.00 H new ATOM 0 HB2 HIS A 472 -1.396 8.494 -9.607 1.00 0.00 H new ATOM 0 HB3 HIS A 472 -2.672 9.126 -8.586 1.00 0.00 H new ATOM 0 HD2 HIS A 472 1.056 8.874 -8.822 1.00 0.00 H new ATOM 0 HE1 HIS A 472 0.332 10.107 -4.819 1.00 0.00 H new ATOM 0 HE2 HIS A 472 2.117 9.824 -6.623 1.00 0.00 H new ATOM 758 N HIS A 473 -0.756 5.317 -7.360 1.00 0.00 N ATOM 759 CA HIS A 473 0.327 4.344 -7.382 1.00 0.00 C ATOM 760 C HIS A 473 -0.115 3.053 -8.063 1.00 0.00 C ATOM 761 O HIS A 473 -1.304 2.833 -8.297 1.00 0.00 O ATOM 762 CB HIS A 473 0.793 4.054 -5.956 1.00 0.00 C ATOM 763 CG HIS A 473 1.373 5.242 -5.234 1.00 0.00 C ATOM 764 ND1 HIS A 473 1.879 5.215 -3.927 1.00 0.00 N ATOM 765 CD2 HIS A 473 1.489 6.505 -5.737 1.00 0.00 C ATOM 766 CE1 HIS A 473 2.268 6.479 -3.680 1.00 0.00 C ATOM 767 NE2 HIS A 473 2.052 7.268 -4.743 1.00 0.00 N ATOM 0 H HIS A 473 -1.221 5.396 -6.456 1.00 0.00 H new ATOM 0 HA HIS A 473 1.156 4.763 -7.953 1.00 0.00 H new ATOM 0 HB2 HIS A 473 -0.051 3.673 -5.382 1.00 0.00 H new ATOM 0 HB3 HIS A 473 1.541 3.262 -5.986 1.00 0.00 H new ATOM 0 HD1 HIS A 473 1.939 4.413 -3.300 1.00 0.00 H new ATOM 0 HD2 HIS A 473 1.196 6.839 -6.722 1.00 0.00 H new ATOM 0 HE1 HIS A 473 2.698 6.814 -2.748 1.00 0.00 H new ATOM 775 N SER A 474 0.860 2.195 -8.375 1.00 0.00 N ATOM 776 CA SER A 474 0.617 0.891 -8.974 1.00 0.00 C ATOM 777 C SER A 474 1.471 -0.149 -8.259 1.00 0.00 C ATOM 778 O SER A 474 2.574 0.168 -7.816 1.00 0.00 O ATOM 779 CB SER A 474 0.953 0.920 -10.466 1.00 0.00 C ATOM 780 OG SER A 474 0.167 1.887 -11.133 1.00 0.00 O ATOM 0 H SER A 474 1.848 2.393 -8.215 1.00 0.00 H new ATOM 0 HA SER A 474 -0.437 0.632 -8.869 1.00 0.00 H new ATOM 0 HB2 SER A 474 2.011 1.146 -10.602 1.00 0.00 H new ATOM 0 HB3 SER A 474 0.778 -0.063 -10.903 1.00 0.00 H new ATOM 0 HG SER A 474 0.396 1.894 -12.086 1.00 0.00 H new ATOM 786 N PRO A 475 0.981 -1.389 -8.134 1.00 0.00 N ATOM 787 CA PRO A 475 1.669 -2.455 -7.425 1.00 0.00 C ATOM 788 C PRO A 475 2.922 -2.909 -8.169 1.00 0.00 C ATOM 789 O PRO A 475 3.045 -2.713 -9.380 1.00 0.00 O ATOM 790 CB PRO A 475 0.646 -3.588 -7.318 1.00 0.00 C ATOM 791 CG PRO A 475 -0.237 -3.370 -8.546 1.00 0.00 C ATOM 792 CD PRO A 475 -0.284 -1.852 -8.667 1.00 0.00 C ATOM 0 HA PRO A 475 2.016 -2.126 -6.446 1.00 0.00 H new ATOM 0 HB2 PRO A 475 1.125 -4.567 -7.334 1.00 0.00 H new ATOM 0 HB3 PRO A 475 0.073 -3.528 -6.393 1.00 0.00 H new ATOM 0 HG2 PRO A 475 0.188 -3.833 -9.436 1.00 0.00 H new ATOM 0 HG3 PRO A 475 -1.231 -3.795 -8.409 1.00 0.00 H new ATOM 0 HD2 PRO A 475 -0.411 -1.543 -9.705 1.00 0.00 H new ATOM 0 HD3 PRO A 475 -1.122 -1.438 -8.107 1.00 0.00 H new ATOM 800 N LEU A 476 3.851 -3.517 -7.432 1.00 0.00 N ATOM 801 CA LEU A 476 5.093 -4.044 -7.970 1.00 0.00 C ATOM 802 C LEU A 476 5.426 -5.348 -7.244 1.00 0.00 C ATOM 803 O LEU A 476 4.961 -5.570 -6.127 1.00 0.00 O ATOM 804 CB LEU A 476 6.198 -2.992 -7.788 1.00 0.00 C ATOM 805 CG LEU A 476 7.429 -3.249 -8.665 1.00 0.00 C ATOM 806 CD1 LEU A 476 7.095 -3.000 -10.136 1.00 0.00 C ATOM 807 CD2 LEU A 476 8.546 -2.289 -8.266 1.00 0.00 C ATOM 0 H LEU A 476 3.754 -3.657 -6.426 1.00 0.00 H new ATOM 0 HA LEU A 476 5.003 -4.259 -9.035 1.00 0.00 H new ATOM 0 HB2 LEU A 476 5.794 -2.007 -8.020 1.00 0.00 H new ATOM 0 HB3 LEU A 476 6.503 -2.973 -6.742 1.00 0.00 H new ATOM 0 HG LEU A 476 7.741 -4.284 -8.526 1.00 0.00 H new ATOM 0 HD11 LEU A 476 7.979 -3.186 -10.746 1.00 0.00 H new ATOM 0 HD12 LEU A 476 6.292 -3.670 -10.445 1.00 0.00 H new ATOM 0 HD13 LEU A 476 6.775 -1.966 -10.267 1.00 0.00 H new ATOM 0 HD21 LEU A 476 9.422 -2.471 -8.889 1.00 0.00 H new ATOM 0 HD22 LEU A 476 8.209 -1.262 -8.404 1.00 0.00 H new ATOM 0 HD23 LEU A 476 8.806 -2.448 -7.219 1.00 0.00 H new