USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 229 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 379 CYS SG : rot 113:sc= 0.742 USER MOD Set 1.2: A 385 CYS SG : rot 104:sc= 0.319 USER MOD Set 1.3: A 392 HIS : no HE2:sc= -1.27 K(o=-2.4,f=-3.6!) USER MOD Set 1.4: A 398 HIS : no HE2:sc= -2.19 K(o=-2.4,f=-5.4) USER MOD Single : A 375 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0399) USER MOD Single : A 377 THR OG1 : rot 180:sc= 0 USER MOD Single : A 378 SER OG : rot -18:sc= 1.08 USER MOD Single : A 380 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 381 TYR OH : rot 150:sc= 0 USER MOD Single : A 384 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 386 TYR OH : rot 180:sc= -0.283 USER MOD Single : A 388 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 389 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 394 GLN : amide:sc= -1.54 K(o=-1.5,f=-2.1!) USER MOD Single : A 395 HIS : no HD1:sc= -0.425 X(o=-0.43,f=-0.044) USER MOD Single : A 397 SER OG : rot -90:sc= -1.56! USER MOD Single : A 402 SER OG : rot 180:sc= 0 USER MOD Single : A 404 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N VAL A 374 -4.620 6.211 -11.053 1.00 0.00 N ATOM 138 CA VAL A 374 -5.659 6.473 -10.016 1.00 0.00 C ATOM 139 C VAL A 374 -5.004 6.637 -8.634 1.00 0.00 C ATOM 140 O VAL A 374 -3.882 6.213 -8.421 1.00 0.00 O ATOM 141 CB VAL A 374 -6.572 5.240 -10.045 1.00 0.00 C ATOM 142 CG1 VAL A 374 -7.685 5.388 -9.002 1.00 0.00 C ATOM 143 CG2 VAL A 374 -7.199 5.106 -11.435 1.00 0.00 C ATOM 0 HA VAL A 374 -6.214 7.391 -10.210 1.00 0.00 H new ATOM 0 HB VAL A 374 -5.981 4.353 -9.817 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -8.328 4.509 -9.029 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -7.244 5.484 -8.010 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -8.276 6.277 -9.224 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -7.848 4.231 -11.458 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -7.784 5.998 -11.658 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -6.411 4.994 -12.180 1.00 0.00 H new ATOM 153 N LYS A 375 -5.698 7.237 -7.692 1.00 0.00 N ATOM 154 CA LYS A 375 -5.111 7.412 -6.323 1.00 0.00 C ATOM 155 C LYS A 375 -5.533 6.232 -5.437 1.00 0.00 C ATOM 156 O LYS A 375 -6.612 6.223 -4.877 1.00 0.00 O ATOM 157 CB LYS A 375 -5.674 8.729 -5.779 1.00 0.00 C ATOM 158 CG LYS A 375 -5.218 9.884 -6.673 1.00 0.00 C ATOM 159 CD LYS A 375 -3.738 10.173 -6.417 1.00 0.00 C ATOM 160 CE LYS A 375 -3.066 10.611 -7.721 1.00 0.00 C ATOM 161 NZ LYS A 375 -3.558 11.996 -7.962 1.00 0.00 N ATOM 0 H LYS A 375 -6.640 7.611 -7.811 1.00 0.00 H new ATOM 0 HA LYS A 375 -4.022 7.439 -6.344 1.00 0.00 H new ATOM 0 HB2 LYS A 375 -6.763 8.687 -5.748 1.00 0.00 H new ATOM 0 HB3 LYS A 375 -5.332 8.889 -4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 375 -5.374 9.630 -7.721 1.00 0.00 H new ATOM 0 HG3 LYS A 375 -5.814 10.773 -6.469 1.00 0.00 H new ATOM 0 HD2 LYS A 375 -3.635 10.954 -5.663 1.00 0.00 H new ATOM 0 HD3 LYS A 375 -3.246 9.283 -6.024 1.00 0.00 H new ATOM 0 HE2 LYS A 375 -1.980 10.588 -7.632 1.00 0.00 H new ATOM 0 HE3 LYS A 375 -3.333 9.949 -8.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 375 -3.987 12.052 -8.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 375 -4.269 12.242 -7.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 375 -2.762 12.662 -7.903 1.00 0.00 H new ATOM 175 N ARG A 376 -4.690 5.230 -5.317 1.00 0.00 N ATOM 176 CA ARG A 376 -5.046 4.039 -4.473 1.00 0.00 C ATOM 177 C ARG A 376 -5.425 4.466 -3.052 1.00 0.00 C ATOM 178 O ARG A 376 -5.430 5.639 -2.728 1.00 0.00 O ATOM 179 CB ARG A 376 -3.802 3.139 -4.445 1.00 0.00 C ATOM 180 CG ARG A 376 -3.859 2.172 -5.626 1.00 0.00 C ATOM 181 CD ARG A 376 -2.621 1.274 -5.625 1.00 0.00 C ATOM 182 NE ARG A 376 -2.034 1.400 -6.999 1.00 0.00 N ATOM 183 CZ ARG A 376 -1.097 2.297 -7.275 1.00 0.00 C ATOM 184 NH1 ARG A 376 -0.721 3.196 -6.395 1.00 0.00 N ATOM 185 NH2 ARG A 376 -0.548 2.312 -8.462 1.00 0.00 N ATOM 0 H ARG A 376 -3.775 5.185 -5.765 1.00 0.00 H new ATOM 0 HA ARG A 376 -5.908 3.516 -4.887 1.00 0.00 H new ATOM 0 HB2 ARG A 376 -2.898 3.745 -4.499 1.00 0.00 H new ATOM 0 HB3 ARG A 376 -3.759 2.585 -3.507 1.00 0.00 H new ATOM 0 HG2 ARG A 376 -4.761 1.563 -5.565 1.00 0.00 H new ATOM 0 HG3 ARG A 376 -3.914 2.729 -6.561 1.00 0.00 H new ATOM 0 HD2 ARG A 376 -1.908 1.589 -4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 376 -2.886 0.240 -5.405 1.00 0.00 H new ATOM 0 HE ARG A 376 -2.363 0.781 -7.739 1.00 0.00 H new ATOM 0 HH11 ARG A 376 -1.152 3.217 -5.471 1.00 0.00 H new ATOM 0 HH12 ARG A 376 0.002 3.874 -6.635 1.00 0.00 H new ATOM 0 HH21 ARG A 376 -0.841 1.637 -9.168 1.00 0.00 H new ATOM 0 HH22 ARG A 376 0.173 2.999 -8.682 1.00 0.00 H new ATOM 199 N THR A 377 -5.744 3.518 -2.205 1.00 0.00 N ATOM 200 CA THR A 377 -6.126 3.856 -0.805 1.00 0.00 C ATOM 201 C THR A 377 -4.970 3.446 0.129 1.00 0.00 C ATOM 202 O THR A 377 -4.492 2.329 0.064 1.00 0.00 O ATOM 203 CB THR A 377 -7.415 3.046 -0.565 1.00 0.00 C ATOM 204 OG1 THR A 377 -8.505 3.738 -1.156 1.00 0.00 O ATOM 205 CG2 THR A 377 -7.691 2.857 0.933 1.00 0.00 C ATOM 0 H THR A 377 -5.755 2.522 -2.427 1.00 0.00 H new ATOM 0 HA THR A 377 -6.303 4.916 -0.620 1.00 0.00 H new ATOM 0 HB THR A 377 -7.292 2.060 -1.013 1.00 0.00 H new ATOM 0 HG1 THR A 377 -9.331 3.231 -1.011 1.00 0.00 H new ATOM 0 HG21 THR A 377 -8.607 2.282 1.064 1.00 0.00 H new ATOM 0 HG22 THR A 377 -6.859 2.323 1.392 1.00 0.00 H new ATOM 0 HG23 THR A 377 -7.803 3.832 1.408 1.00 0.00 H new ATOM 213 N SER A 378 -4.506 4.335 0.982 1.00 0.00 N ATOM 214 CA SER A 378 -3.358 3.965 1.898 1.00 0.00 C ATOM 215 C SER A 378 -3.678 2.667 2.653 1.00 0.00 C ATOM 216 O SER A 378 -4.635 2.608 3.397 1.00 0.00 O ATOM 217 CB SER A 378 -3.161 5.115 2.892 1.00 0.00 C ATOM 218 OG SER A 378 -4.059 4.959 3.985 1.00 0.00 O ATOM 0 H SER A 378 -4.861 5.285 1.088 1.00 0.00 H new ATOM 0 HA SER A 378 -2.450 3.803 1.318 1.00 0.00 H new ATOM 0 HB2 SER A 378 -2.132 5.126 3.252 1.00 0.00 H new ATOM 0 HB3 SER A 378 -3.336 6.071 2.398 1.00 0.00 H new ATOM 0 HG SER A 378 -4.782 4.349 3.730 1.00 0.00 H new ATOM 224 N CYS A 379 -2.894 1.620 2.434 1.00 0.00 N ATOM 225 CA CYS A 379 -3.138 0.282 3.105 1.00 0.00 C ATOM 226 C CYS A 379 -3.652 0.433 4.545 1.00 0.00 C ATOM 227 O CYS A 379 -3.351 1.405 5.212 1.00 0.00 O ATOM 228 CB CYS A 379 -1.772 -0.420 3.132 1.00 0.00 C ATOM 229 SG CYS A 379 -2.004 -2.207 3.223 1.00 0.00 S ATOM 0 H CYS A 379 -2.086 1.636 1.812 1.00 0.00 H new ATOM 0 HA CYS A 379 -3.900 -0.275 2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 379 -1.203 -0.163 2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 379 -1.193 -0.075 3.989 1.00 0.00 H new ATOM 0 HG CYS A 379 -1.584 -2.756 2.122 1.00 0.00 H new ATOM 234 N MET A 380 -4.420 -0.527 5.037 1.00 0.00 N ATOM 235 CA MET A 380 -4.934 -0.422 6.453 1.00 0.00 C ATOM 236 C MET A 380 -3.771 -0.132 7.424 1.00 0.00 C ATOM 237 O MET A 380 -3.960 0.510 8.440 1.00 0.00 O ATOM 238 CB MET A 380 -5.603 -1.770 6.796 1.00 0.00 C ATOM 239 CG MET A 380 -4.589 -2.912 6.684 1.00 0.00 C ATOM 240 SD MET A 380 -5.275 -4.400 7.454 1.00 0.00 S ATOM 241 CE MET A 380 -6.023 -5.115 5.968 1.00 0.00 C ATOM 0 H MET A 380 -4.708 -1.363 4.529 1.00 0.00 H new ATOM 0 HA MET A 380 -5.649 0.395 6.546 1.00 0.00 H new ATOM 0 HB2 MET A 380 -6.010 -1.735 7.806 1.00 0.00 H new ATOM 0 HB3 MET A 380 -6.440 -1.950 6.121 1.00 0.00 H new ATOM 0 HG2 MET A 380 -4.356 -3.105 5.637 1.00 0.00 H new ATOM 0 HG3 MET A 380 -3.655 -2.634 7.172 1.00 0.00 H new ATOM 0 HE1 MET A 380 -6.510 -6.057 6.223 1.00 0.00 H new ATOM 0 HE2 MET A 380 -6.761 -4.423 5.563 1.00 0.00 H new ATOM 0 HE3 MET A 380 -5.249 -5.297 5.222 1.00 0.00 H new ATOM 251 N TYR A 381 -2.568 -0.591 7.118 1.00 0.00 N ATOM 252 CA TYR A 381 -1.416 -0.320 8.034 1.00 0.00 C ATOM 253 C TYR A 381 -0.783 1.049 7.745 1.00 0.00 C ATOM 254 O TYR A 381 -0.163 1.624 8.619 1.00 0.00 O ATOM 255 CB TYR A 381 -0.399 -1.446 7.797 1.00 0.00 C ATOM 256 CG TYR A 381 -0.901 -2.712 8.448 1.00 0.00 C ATOM 257 CD1 TYR A 381 -0.906 -2.829 9.865 1.00 0.00 C ATOM 258 CD2 TYR A 381 -1.370 -3.786 7.646 1.00 0.00 C ATOM 259 CE1 TYR A 381 -1.379 -4.020 10.479 1.00 0.00 C ATOM 260 CE2 TYR A 381 -1.843 -4.978 8.259 1.00 0.00 C ATOM 261 CZ TYR A 381 -1.847 -5.096 9.677 1.00 0.00 C ATOM 262 OH TYR A 381 -2.304 -6.256 10.274 1.00 0.00 O ATOM 0 H TYR A 381 -2.344 -1.133 6.284 1.00 0.00 H new ATOM 0 HA TYR A 381 -1.747 -0.295 9.072 1.00 0.00 H new ATOM 0 HB2 TYR A 381 -0.256 -1.604 6.728 1.00 0.00 H new ATOM 0 HB3 TYR A 381 0.571 -1.170 8.211 1.00 0.00 H new ATOM 0 HD1 TYR A 381 -0.550 -2.012 10.475 1.00 0.00 H new ATOM 0 HD2 TYR A 381 -1.367 -3.697 6.570 1.00 0.00 H new ATOM 0 HE1 TYR A 381 -1.383 -4.108 11.555 1.00 0.00 H new ATOM 0 HE2 TYR A 381 -2.199 -5.794 7.648 1.00 0.00 H new ATOM 0 HH TYR A 381 -2.990 -6.667 9.708 1.00 0.00 H new ATOM 272 N GLY A 382 -0.924 1.603 6.547 1.00 0.00 N ATOM 273 CA GLY A 382 -0.316 2.939 6.278 1.00 0.00 C ATOM 274 C GLY A 382 1.213 2.832 6.303 1.00 0.00 C ATOM 275 O GLY A 382 1.842 2.706 5.273 1.00 0.00 O ATOM 0 H GLY A 382 -1.428 1.186 5.764 1.00 0.00 H new ATOM 0 HA2 GLY A 382 -0.647 3.310 5.308 1.00 0.00 H new ATOM 0 HA3 GLY A 382 -0.651 3.658 7.026 1.00 0.00 H new ATOM 279 N ALA A 383 1.816 2.878 7.470 1.00 0.00 N ATOM 280 CA ALA A 383 3.307 2.777 7.543 1.00 0.00 C ATOM 281 C ALA A 383 3.775 1.423 8.114 1.00 0.00 C ATOM 282 O ALA A 383 4.966 1.207 8.251 1.00 0.00 O ATOM 283 CB ALA A 383 3.740 3.914 8.472 1.00 0.00 C ATOM 0 H ALA A 383 1.342 2.980 8.367 1.00 0.00 H new ATOM 0 HA ALA A 383 3.747 2.850 6.548 1.00 0.00 H new ATOM 0 HB1 ALA A 383 4.825 3.906 8.576 1.00 0.00 H new ATOM 0 HB2 ALA A 383 3.423 4.868 8.051 1.00 0.00 H new ATOM 0 HB3 ALA A 383 3.281 3.779 9.451 1.00 0.00 H new ATOM 289 N ASN A 384 2.883 0.513 8.475 1.00 0.00 N ATOM 290 CA ASN A 384 3.354 -0.786 9.053 1.00 0.00 C ATOM 291 C ASN A 384 2.923 -2.011 8.222 1.00 0.00 C ATOM 292 O ASN A 384 2.909 -3.110 8.745 1.00 0.00 O ATOM 293 CB ASN A 384 2.707 -0.846 10.436 1.00 0.00 C ATOM 294 CG ASN A 384 3.580 -0.089 11.445 1.00 0.00 C ATOM 295 OD1 ASN A 384 4.355 -0.692 12.159 1.00 0.00 O ATOM 296 ND2 ASN A 384 3.488 1.216 11.541 1.00 0.00 N ATOM 0 H ASN A 384 1.872 0.617 8.394 1.00 0.00 H new ATOM 0 HA ASN A 384 4.443 -0.822 9.074 1.00 0.00 H new ATOM 0 HB2 ASN A 384 1.710 -0.407 10.402 1.00 0.00 H new ATOM 0 HB3 ASN A 384 2.588 -1.883 10.749 1.00 0.00 H new ATOM 0 HD21 ASN A 384 4.066 1.720 12.213 1.00 0.00 H new ATOM 0 HD22 ASN A 384 2.838 1.727 10.943 1.00 0.00 H new ATOM 303 N CYS A 385 2.563 -1.863 6.952 1.00 0.00 N ATOM 304 CA CYS A 385 2.133 -3.074 6.134 1.00 0.00 C ATOM 305 C CYS A 385 3.138 -4.232 6.311 1.00 0.00 C ATOM 306 O CYS A 385 4.331 -4.013 6.418 1.00 0.00 O ATOM 307 CB CYS A 385 2.091 -2.623 4.656 1.00 0.00 C ATOM 308 SG CYS A 385 1.320 -3.914 3.638 1.00 0.00 S ATOM 0 H CYS A 385 2.547 -0.974 6.452 1.00 0.00 H new ATOM 0 HA CYS A 385 1.158 -3.436 6.461 1.00 0.00 H new ATOM 0 HB2 CYS A 385 1.529 -1.693 4.566 1.00 0.00 H new ATOM 0 HB3 CYS A 385 3.101 -2.421 4.299 1.00 0.00 H new ATOM 0 HG CYS A 385 0.104 -3.563 3.340 1.00 0.00 H new ATOM 313 N TYR A 386 2.661 -5.459 6.349 1.00 0.00 N ATOM 314 CA TYR A 386 3.598 -6.618 6.528 1.00 0.00 C ATOM 315 C TYR A 386 3.533 -7.611 5.344 1.00 0.00 C ATOM 316 O TYR A 386 4.554 -8.127 4.927 1.00 0.00 O ATOM 317 CB TYR A 386 3.191 -7.288 7.854 1.00 0.00 C ATOM 318 CG TYR A 386 1.849 -7.977 7.728 1.00 0.00 C ATOM 319 CD1 TYR A 386 1.777 -9.298 7.211 1.00 0.00 C ATOM 320 CD2 TYR A 386 0.664 -7.310 8.137 1.00 0.00 C ATOM 321 CE1 TYR A 386 0.520 -9.951 7.101 1.00 0.00 C ATOM 322 CE2 TYR A 386 -0.592 -7.964 8.027 1.00 0.00 C ATOM 323 CZ TYR A 386 -0.664 -9.285 7.509 1.00 0.00 C ATOM 324 OH TYR A 386 -1.885 -9.918 7.401 1.00 0.00 O ATOM 0 H TYR A 386 1.675 -5.705 6.265 1.00 0.00 H new ATOM 0 HA TYR A 386 4.634 -6.279 6.555 1.00 0.00 H new ATOM 0 HB2 TYR A 386 3.950 -8.014 8.146 1.00 0.00 H new ATOM 0 HB3 TYR A 386 3.146 -6.539 8.644 1.00 0.00 H new ATOM 0 HD1 TYR A 386 2.678 -9.806 6.901 1.00 0.00 H new ATOM 0 HD2 TYR A 386 0.718 -6.306 8.531 1.00 0.00 H new ATOM 0 HE1 TYR A 386 0.466 -10.955 6.707 1.00 0.00 H new ATOM 0 HE2 TYR A 386 -1.493 -7.457 8.337 1.00 0.00 H new ATOM 0 HH TYR A 386 -2.592 -9.322 7.725 1.00 0.00 H new ATOM 334 N ARG A 387 2.363 -7.891 4.797 1.00 0.00 N ATOM 335 CA ARG A 387 2.304 -8.859 3.644 1.00 0.00 C ATOM 336 C ARG A 387 2.990 -8.238 2.415 1.00 0.00 C ATOM 337 O ARG A 387 2.922 -7.040 2.212 1.00 0.00 O ATOM 338 CB ARG A 387 0.812 -9.148 3.368 1.00 0.00 C ATOM 339 CG ARG A 387 0.084 -7.877 2.912 1.00 0.00 C ATOM 340 CD ARG A 387 -1.244 -8.263 2.252 1.00 0.00 C ATOM 341 NE ARG A 387 -2.049 -8.891 3.345 1.00 0.00 N ATOM 342 CZ ARG A 387 -2.568 -8.164 4.322 1.00 0.00 C ATOM 343 NH1 ARG A 387 -2.419 -6.860 4.358 1.00 0.00 N ATOM 344 NH2 ARG A 387 -3.250 -8.750 5.272 1.00 0.00 N ATOM 0 H ARG A 387 1.468 -7.501 5.091 1.00 0.00 H new ATOM 0 HA ARG A 387 2.824 -9.789 3.874 1.00 0.00 H new ATOM 0 HB2 ARG A 387 0.722 -9.918 2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 387 0.340 -9.539 4.270 1.00 0.00 H new ATOM 0 HG2 ARG A 387 -0.097 -7.222 3.764 1.00 0.00 H new ATOM 0 HG3 ARG A 387 0.705 -7.321 2.209 1.00 0.00 H new ATOM 0 HD2 ARG A 387 -1.750 -7.389 1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 387 -1.088 -8.958 1.427 1.00 0.00 H new ATOM 0 HE ARG A 387 -2.201 -9.900 3.337 1.00 0.00 H new ATOM 0 HH11 ARG A 387 -1.894 -6.386 3.623 1.00 0.00 H new ATOM 0 HH12 ARG A 387 -2.828 -6.321 5.121 1.00 0.00 H new ATOM 0 HH21 ARG A 387 -3.379 -9.762 5.257 1.00 0.00 H new ATOM 0 HH22 ARG A 387 -3.652 -8.195 6.028 1.00 0.00 H new ATOM 358 N LYS A 388 3.656 -9.031 1.599 1.00 0.00 N ATOM 359 CA LYS A 388 4.341 -8.453 0.401 1.00 0.00 C ATOM 360 C LYS A 388 3.831 -9.095 -0.901 1.00 0.00 C ATOM 361 O LYS A 388 4.529 -9.863 -1.536 1.00 0.00 O ATOM 362 CB LYS A 388 5.838 -8.731 0.601 1.00 0.00 C ATOM 363 CG LYS A 388 6.098 -10.241 0.696 1.00 0.00 C ATOM 364 CD LYS A 388 7.300 -10.618 -0.179 1.00 0.00 C ATOM 365 CE LYS A 388 8.142 -11.681 0.533 1.00 0.00 C ATOM 366 NZ LYS A 388 9.377 -11.807 -0.289 1.00 0.00 N ATOM 0 H LYS A 388 3.751 -10.040 1.713 1.00 0.00 H new ATOM 0 HA LYS A 388 4.140 -7.386 0.309 1.00 0.00 H new ATOM 0 HB2 LYS A 388 6.406 -8.310 -0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 388 6.187 -8.238 1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 388 6.288 -10.522 1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 388 5.215 -10.792 0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 388 6.957 -10.997 -1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 388 7.906 -9.735 -0.381 1.00 0.00 H new ATOM 0 HE2 LYS A 388 8.376 -11.380 1.554 1.00 0.00 H new ATOM 0 HE3 LYS A 388 7.610 -12.630 0.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 388 10.006 -12.518 0.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 388 9.123 -12.101 -1.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 388 9.866 -10.890 -0.324 1.00 0.00 H new ATOM 380 N ASN A 389 2.625 -8.765 -1.318 1.00 0.00 N ATOM 381 CA ASN A 389 2.090 -9.338 -2.593 1.00 0.00 C ATOM 382 C ASN A 389 2.071 -8.245 -3.672 1.00 0.00 C ATOM 383 O ASN A 389 1.922 -7.081 -3.353 1.00 0.00 O ATOM 384 CB ASN A 389 0.660 -9.789 -2.277 1.00 0.00 C ATOM 385 CG ASN A 389 0.674 -11.231 -1.753 1.00 0.00 C ATOM 386 OD1 ASN A 389 1.579 -11.620 -1.044 1.00 0.00 O ATOM 387 ND2 ASN A 389 -0.301 -12.049 -2.073 1.00 0.00 N ATOM 0 H ASN A 389 1.995 -8.127 -0.831 1.00 0.00 H new ATOM 0 HA ASN A 389 2.698 -10.165 -2.960 1.00 0.00 H new ATOM 0 HB2 ASN A 389 0.216 -9.127 -1.534 1.00 0.00 H new ATOM 0 HB3 ASN A 389 0.042 -9.724 -3.172 1.00 0.00 H new ATOM 0 HD21 ASN A 389 -0.297 -13.008 -1.726 1.00 0.00 H new ATOM 0 HD22 ASN A 389 -1.063 -11.726 -2.669 1.00 0.00 H new ATOM 394 N PRO A 390 2.211 -8.640 -4.919 1.00 0.00 N ATOM 395 CA PRO A 390 2.196 -7.641 -6.012 1.00 0.00 C ATOM 396 C PRO A 390 0.770 -7.076 -6.209 1.00 0.00 C ATOM 397 O PRO A 390 0.513 -5.947 -5.843 1.00 0.00 O ATOM 398 CB PRO A 390 2.720 -8.418 -7.225 1.00 0.00 C ATOM 399 CG PRO A 390 2.464 -9.867 -6.924 1.00 0.00 C ATOM 400 CD PRO A 390 2.387 -10.015 -5.423 1.00 0.00 C ATOM 0 HA PRO A 390 2.810 -6.762 -5.817 1.00 0.00 H new ATOM 0 HB2 PRO A 390 2.208 -8.112 -8.137 1.00 0.00 H new ATOM 0 HB3 PRO A 390 3.783 -8.232 -7.379 1.00 0.00 H new ATOM 0 HG2 PRO A 390 1.535 -10.196 -7.389 1.00 0.00 H new ATOM 0 HG3 PRO A 390 3.262 -10.489 -7.330 1.00 0.00 H new ATOM 0 HD2 PRO A 390 1.553 -10.654 -5.130 1.00 0.00 H new ATOM 0 HD3 PRO A 390 3.293 -10.470 -5.023 1.00 0.00 H new ATOM 408 N VAL A 391 -0.154 -7.831 -6.787 1.00 0.00 N ATOM 409 CA VAL A 391 -1.569 -7.313 -7.012 1.00 0.00 C ATOM 410 C VAL A 391 -2.102 -6.518 -5.787 1.00 0.00 C ATOM 411 O VAL A 391 -2.884 -5.599 -5.948 1.00 0.00 O ATOM 412 CB VAL A 391 -2.443 -8.560 -7.280 1.00 0.00 C ATOM 413 CG1 VAL A 391 -3.926 -8.175 -7.367 1.00 0.00 C ATOM 414 CG2 VAL A 391 -2.020 -9.210 -8.610 1.00 0.00 C ATOM 0 H VAL A 391 0.007 -8.784 -7.114 1.00 0.00 H new ATOM 0 HA VAL A 391 -1.592 -6.615 -7.849 1.00 0.00 H new ATOM 0 HB VAL A 391 -2.304 -9.260 -6.456 1.00 0.00 H new ATOM 0 HG11 VAL A 391 -4.523 -9.067 -7.556 1.00 0.00 H new ATOM 0 HG12 VAL A 391 -4.240 -7.721 -6.427 1.00 0.00 H new ATOM 0 HG13 VAL A 391 -4.070 -7.463 -8.180 1.00 0.00 H new ATOM 0 HG21 VAL A 391 -2.637 -10.089 -8.798 1.00 0.00 H new ATOM 0 HG22 VAL A 391 -2.150 -8.495 -9.422 1.00 0.00 H new ATOM 0 HG23 VAL A 391 -0.973 -9.507 -8.553 1.00 0.00 H new ATOM 424 N HIS A 392 -1.668 -6.827 -4.580 1.00 0.00 N ATOM 425 CA HIS A 392 -2.139 -6.040 -3.375 1.00 0.00 C ATOM 426 C HIS A 392 -1.669 -4.569 -3.508 1.00 0.00 C ATOM 427 O HIS A 392 -2.374 -3.654 -3.124 1.00 0.00 O ATOM 428 CB HIS A 392 -1.472 -6.730 -2.159 1.00 0.00 C ATOM 429 CG HIS A 392 -1.518 -5.865 -0.919 1.00 0.00 C ATOM 430 ND1 HIS A 392 -2.535 -5.965 0.018 1.00 0.00 N ATOM 431 CD2 HIS A 392 -0.654 -4.909 -0.437 1.00 0.00 C ATOM 432 CE1 HIS A 392 -2.258 -5.095 1.009 1.00 0.00 C ATOM 433 NE2 HIS A 392 -1.123 -4.427 0.783 1.00 0.00 N ATOM 0 H HIS A 392 -1.014 -7.582 -4.374 1.00 0.00 H new ATOM 0 HA HIS A 392 -3.224 -6.023 -3.275 1.00 0.00 H new ATOM 0 HB2 HIS A 392 -1.974 -7.677 -1.959 1.00 0.00 H new ATOM 0 HB3 HIS A 392 -0.435 -6.964 -2.399 1.00 0.00 H new ATOM 0 HD1 HIS A 392 -3.344 -6.584 -0.033 1.00 0.00 H new ATOM 0 HD2 HIS A 392 0.250 -4.582 -0.929 1.00 0.00 H new ATOM 0 HE1 HIS A 392 -2.879 -4.954 1.881 1.00 0.00 H new ATOM 441 N PHE A 393 -0.498 -4.337 -4.072 1.00 0.00 N ATOM 442 CA PHE A 393 -0.019 -2.918 -4.250 1.00 0.00 C ATOM 443 C PHE A 393 -0.928 -2.184 -5.247 1.00 0.00 C ATOM 444 O PHE A 393 -1.049 -0.975 -5.196 1.00 0.00 O ATOM 445 CB PHE A 393 1.412 -2.990 -4.809 1.00 0.00 C ATOM 446 CG PHE A 393 2.399 -2.958 -3.669 1.00 0.00 C ATOM 447 CD1 PHE A 393 2.665 -1.736 -2.995 1.00 0.00 C ATOM 448 CD2 PHE A 393 3.059 -4.149 -3.268 1.00 0.00 C ATOM 449 CE1 PHE A 393 3.591 -1.705 -1.920 1.00 0.00 C ATOM 450 CE2 PHE A 393 3.986 -4.119 -2.192 1.00 0.00 C ATOM 451 CZ PHE A 393 4.253 -2.897 -1.517 1.00 0.00 C ATOM 0 H PHE A 393 0.139 -5.058 -4.412 1.00 0.00 H new ATOM 0 HA PHE A 393 -0.041 -2.378 -3.303 1.00 0.00 H new ATOM 0 HB2 PHE A 393 1.541 -3.903 -5.391 1.00 0.00 H new ATOM 0 HB3 PHE A 393 1.593 -2.154 -5.484 1.00 0.00 H new ATOM 0 HD1 PHE A 393 2.162 -0.830 -3.301 1.00 0.00 H new ATOM 0 HD2 PHE A 393 2.856 -5.078 -3.781 1.00 0.00 H new ATOM 0 HE1 PHE A 393 3.793 -0.776 -1.408 1.00 0.00 H new ATOM 0 HE2 PHE A 393 4.488 -5.025 -1.887 1.00 0.00 H new ATOM 0 HZ PHE A 393 4.958 -2.874 -0.699 1.00 0.00 H new ATOM 461 N GLN A 394 -1.561 -2.899 -6.159 1.00 0.00 N ATOM 462 CA GLN A 394 -2.451 -2.206 -7.156 1.00 0.00 C ATOM 463 C GLN A 394 -3.790 -1.806 -6.512 1.00 0.00 C ATOM 464 O GLN A 394 -4.379 -0.810 -6.890 1.00 0.00 O ATOM 465 CB GLN A 394 -2.694 -3.198 -8.303 1.00 0.00 C ATOM 466 CG GLN A 394 -1.494 -3.190 -9.257 1.00 0.00 C ATOM 467 CD GLN A 394 -0.586 -4.383 -8.943 1.00 0.00 C ATOM 468 OE1 GLN A 394 -0.722 -5.432 -9.540 1.00 0.00 O ATOM 469 NE2 GLN A 394 0.345 -4.273 -8.027 1.00 0.00 N ATOM 0 H GLN A 394 -1.501 -3.913 -6.255 1.00 0.00 H new ATOM 0 HA GLN A 394 -1.979 -1.292 -7.517 1.00 0.00 H new ATOM 0 HB2 GLN A 394 -2.846 -4.201 -7.903 1.00 0.00 H new ATOM 0 HB3 GLN A 394 -3.602 -2.929 -8.843 1.00 0.00 H new ATOM 0 HG2 GLN A 394 -1.837 -3.242 -10.290 1.00 0.00 H new ATOM 0 HG3 GLN A 394 -0.938 -2.258 -9.152 1.00 0.00 H new ATOM 0 HE21 GLN A 394 0.463 -3.394 -7.523 1.00 0.00 H new ATOM 0 HE22 GLN A 394 0.951 -5.066 -7.818 1.00 0.00 H new ATOM 478 N HIS A 395 -4.285 -2.561 -5.550 1.00 0.00 N ATOM 479 CA HIS A 395 -5.599 -2.183 -4.914 1.00 0.00 C ATOM 480 C HIS A 395 -5.381 -1.121 -3.825 1.00 0.00 C ATOM 481 O HIS A 395 -6.159 -0.194 -3.697 1.00 0.00 O ATOM 482 CB HIS A 395 -6.159 -3.463 -4.288 1.00 0.00 C ATOM 483 CG HIS A 395 -6.659 -4.378 -5.369 1.00 0.00 C ATOM 484 ND1 HIS A 395 -7.686 -5.283 -5.154 1.00 0.00 N ATOM 485 CD2 HIS A 395 -6.283 -4.541 -6.680 1.00 0.00 C ATOM 486 CE1 HIS A 395 -7.893 -5.944 -6.307 1.00 0.00 C ATOM 487 NE2 HIS A 395 -7.064 -5.530 -7.271 1.00 0.00 N ATOM 0 H HIS A 395 -3.847 -3.406 -5.183 1.00 0.00 H new ATOM 0 HA HIS A 395 -6.285 -1.764 -5.651 1.00 0.00 H new ATOM 0 HB2 HIS A 395 -5.386 -3.962 -3.704 1.00 0.00 H new ATOM 0 HB3 HIS A 395 -6.969 -3.219 -3.601 1.00 0.00 H new ATOM 0 HD2 HIS A 395 -5.501 -3.986 -7.177 1.00 0.00 H new ATOM 0 HE1 HIS A 395 -8.638 -6.715 -6.438 1.00 0.00 H new ATOM 0 HE2 HIS A 395 -7.015 -5.867 -8.233 1.00 0.00 H new ATOM 496 N PHE A 396 -4.333 -1.248 -3.038 1.00 0.00 N ATOM 497 CA PHE A 396 -4.074 -0.243 -1.960 1.00 0.00 C ATOM 498 C PHE A 396 -2.840 0.593 -2.319 1.00 0.00 C ATOM 499 O PHE A 396 -2.062 0.216 -3.171 1.00 0.00 O ATOM 500 CB PHE A 396 -3.816 -1.057 -0.685 1.00 0.00 C ATOM 501 CG PHE A 396 -5.016 -1.919 -0.372 1.00 0.00 C ATOM 502 CD1 PHE A 396 -5.189 -3.163 -1.036 1.00 0.00 C ATOM 503 CD2 PHE A 396 -5.970 -1.488 0.589 1.00 0.00 C ATOM 504 CE1 PHE A 396 -6.315 -3.977 -0.740 1.00 0.00 C ATOM 505 CE2 PHE A 396 -7.097 -2.303 0.886 1.00 0.00 C ATOM 506 CZ PHE A 396 -7.270 -3.547 0.221 1.00 0.00 C ATOM 0 H PHE A 396 -3.650 -2.003 -3.098 1.00 0.00 H new ATOM 0 HA PHE A 396 -4.910 0.444 -1.831 1.00 0.00 H new ATOM 0 HB2 PHE A 396 -2.933 -1.682 -0.815 1.00 0.00 H new ATOM 0 HB3 PHE A 396 -3.612 -0.386 0.150 1.00 0.00 H new ATOM 0 HD1 PHE A 396 -4.464 -3.490 -1.766 1.00 0.00 H new ATOM 0 HD2 PHE A 396 -5.839 -0.542 1.094 1.00 0.00 H new ATOM 0 HE1 PHE A 396 -6.445 -4.923 -1.245 1.00 0.00 H new ATOM 0 HE2 PHE A 396 -7.822 -1.976 1.617 1.00 0.00 H new ATOM 0 HZ PHE A 396 -8.127 -4.165 0.446 1.00 0.00 H new ATOM 516 N SER A 397 -2.632 1.702 -1.651 1.00 0.00 N ATOM 517 CA SER A 397 -1.439 2.551 -1.917 1.00 0.00 C ATOM 518 C SER A 397 -0.537 2.486 -0.686 1.00 0.00 C ATOM 519 O SER A 397 -0.946 1.984 0.347 1.00 0.00 O ATOM 520 CB SER A 397 -1.984 3.978 -2.101 1.00 0.00 C ATOM 521 OG SER A 397 -1.399 4.561 -3.258 1.00 0.00 O ATOM 0 H SER A 397 -3.251 2.056 -0.922 1.00 0.00 H new ATOM 0 HA SER A 397 -0.869 2.234 -2.790 1.00 0.00 H new ATOM 0 HB2 SER A 397 -3.069 3.955 -2.201 1.00 0.00 H new ATOM 0 HB3 SER A 397 -1.758 4.582 -1.222 1.00 0.00 H new ATOM 0 HG SER A 397 -0.574 5.027 -3.008 1.00 0.00 H new ATOM 527 N HIS A 398 0.673 2.979 -0.764 1.00 0.00 N ATOM 528 CA HIS A 398 1.559 2.926 0.431 1.00 0.00 C ATOM 529 C HIS A 398 2.417 4.192 0.513 1.00 0.00 C ATOM 530 O HIS A 398 2.593 4.874 -0.477 1.00 0.00 O ATOM 531 CB HIS A 398 2.442 1.690 0.239 1.00 0.00 C ATOM 532 CG HIS A 398 1.612 0.433 0.327 1.00 0.00 C ATOM 533 ND1 HIS A 398 1.057 -0.165 -0.794 1.00 0.00 N ATOM 534 CD2 HIS A 398 1.267 -0.372 1.389 1.00 0.00 C ATOM 535 CE1 HIS A 398 0.418 -1.280 -0.391 1.00 0.00 C ATOM 536 NE2 HIS A 398 0.515 -1.454 0.931 1.00 0.00 N ATOM 0 H HIS A 398 1.079 3.410 -1.594 1.00 0.00 H new ATOM 0 HA HIS A 398 0.986 2.868 1.356 1.00 0.00 H new ATOM 0 HB2 HIS A 398 2.940 1.738 -0.729 1.00 0.00 H new ATOM 0 HB3 HIS A 398 3.223 1.672 0.999 1.00 0.00 H new ATOM 0 HD1 HIS A 398 1.121 0.178 -1.752 1.00 0.00 H new ATOM 0 HD2 HIS A 398 1.537 -0.193 2.419 1.00 0.00 H new ATOM 0 HE1 HIS A 398 -0.108 -1.951 -1.054 1.00 0.00 H new ATOM 544 N PRO A 399 2.936 4.473 1.689 1.00 0.00 N ATOM 545 CA PRO A 399 3.788 5.673 1.861 1.00 0.00 C ATOM 546 C PRO A 399 5.026 5.531 0.969 1.00 0.00 C ATOM 547 O PRO A 399 5.586 4.455 0.860 1.00 0.00 O ATOM 548 CB PRO A 399 4.135 5.659 3.354 1.00 0.00 C ATOM 549 CG PRO A 399 3.964 4.235 3.762 1.00 0.00 C ATOM 550 CD PRO A 399 2.815 3.716 2.941 1.00 0.00 C ATOM 0 HA PRO A 399 3.315 6.613 1.577 1.00 0.00 H new ATOM 0 HB2 PRO A 399 5.155 6.002 3.528 1.00 0.00 H new ATOM 0 HB3 PRO A 399 3.476 6.317 3.921 1.00 0.00 H new ATOM 0 HG2 PRO A 399 4.871 3.661 3.574 1.00 0.00 H new ATOM 0 HG3 PRO A 399 3.752 4.155 4.828 1.00 0.00 H new ATOM 0 HD2 PRO A 399 2.892 2.642 2.772 1.00 0.00 H new ATOM 0 HD3 PRO A 399 1.857 3.894 3.429 1.00 0.00 H new ATOM 558 N GLY A 400 5.436 6.583 0.299 1.00 0.00 N ATOM 559 CA GLY A 400 6.609 6.467 -0.613 1.00 0.00 C ATOM 560 C GLY A 400 6.138 6.236 -2.070 1.00 0.00 C ATOM 561 O GLY A 400 6.954 6.174 -2.971 1.00 0.00 O ATOM 0 H GLY A 400 5.010 7.508 0.346 1.00 0.00 H new ATOM 0 HA2 GLY A 400 7.212 7.374 -0.558 1.00 0.00 H new ATOM 0 HA3 GLY A 400 7.245 5.641 -0.294 1.00 0.00 H new ATOM 565 N ASP A 401 4.838 6.124 -2.326 1.00 0.00 N ATOM 566 CA ASP A 401 4.364 5.921 -3.723 1.00 0.00 C ATOM 567 C ASP A 401 3.644 7.192 -4.179 1.00 0.00 C ATOM 568 O ASP A 401 2.929 7.807 -3.413 1.00 0.00 O ATOM 569 CB ASP A 401 3.392 4.738 -3.671 1.00 0.00 C ATOM 570 CG ASP A 401 3.525 3.912 -4.953 1.00 0.00 C ATOM 571 OD1 ASP A 401 2.980 4.329 -5.962 1.00 0.00 O ATOM 572 OD2 ASP A 401 4.169 2.879 -4.900 1.00 0.00 O ATOM 0 H ASP A 401 4.102 6.166 -1.621 1.00 0.00 H new ATOM 0 HA ASP A 401 5.177 5.720 -4.420 1.00 0.00 H new ATOM 0 HB2 ASP A 401 3.605 4.116 -2.801 1.00 0.00 H new ATOM 0 HB3 ASP A 401 2.369 5.098 -3.562 1.00 0.00 H new ATOM 577 N SER A 402 3.847 7.613 -5.406 1.00 0.00 N ATOM 578 CA SER A 402 3.187 8.881 -5.885 1.00 0.00 C ATOM 579 C SER A 402 1.676 8.918 -5.577 1.00 0.00 C ATOM 580 O SER A 402 1.104 9.990 -5.503 1.00 0.00 O ATOM 581 CB SER A 402 3.404 8.934 -7.405 1.00 0.00 C ATOM 582 OG SER A 402 4.802 8.913 -7.681 1.00 0.00 O ATOM 0 H SER A 402 4.434 7.142 -6.094 1.00 0.00 H new ATOM 0 HA SER A 402 3.625 9.736 -5.369 1.00 0.00 H new ATOM 0 HB2 SER A 402 2.914 8.086 -7.884 1.00 0.00 H new ATOM 0 HB3 SER A 402 2.954 9.837 -7.817 1.00 0.00 H new ATOM 0 HG SER A 402 4.945 8.945 -8.650 1.00 0.00 H new ATOM 588 N ASP A 403 1.000 7.789 -5.450 1.00 0.00 N ATOM 589 CA ASP A 403 -0.494 7.851 -5.217 1.00 0.00 C ATOM 590 C ASP A 403 -0.917 7.712 -3.735 1.00 0.00 C ATOM 591 O ASP A 403 -2.101 7.695 -3.465 1.00 0.00 O ATOM 592 CB ASP A 403 -1.091 6.698 -6.043 1.00 0.00 C ATOM 593 CG ASP A 403 -0.678 6.844 -7.511 1.00 0.00 C ATOM 594 OD1 ASP A 403 -1.176 7.748 -8.160 1.00 0.00 O ATOM 595 OD2 ASP A 403 0.131 6.049 -7.959 1.00 0.00 O ATOM 0 H ASP A 403 1.402 6.853 -5.496 1.00 0.00 H new ATOM 0 HA ASP A 403 -0.858 8.834 -5.515 1.00 0.00 H new ATOM 0 HB2 ASP A 403 -0.745 5.741 -5.652 1.00 0.00 H new ATOM 0 HB3 ASP A 403 -2.178 6.703 -5.959 1.00 0.00 H new ATOM 600 N TYR A 404 -0.002 7.604 -2.775 1.00 0.00 N ATOM 601 CA TYR A 404 -0.422 7.470 -1.307 1.00 0.00 C ATOM 602 C TYR A 404 -1.621 8.385 -0.989 1.00 0.00 C ATOM 603 O TYR A 404 -1.576 9.576 -1.234 1.00 0.00 O ATOM 604 CB TYR A 404 0.808 7.910 -0.488 1.00 0.00 C ATOM 605 CG TYR A 404 0.711 7.435 0.950 1.00 0.00 C ATOM 606 CD1 TYR A 404 0.261 6.118 1.255 1.00 0.00 C ATOM 607 CD2 TYR A 404 1.095 8.311 2.001 1.00 0.00 C ATOM 608 CE1 TYR A 404 0.194 5.686 2.607 1.00 0.00 C ATOM 609 CE2 TYR A 404 1.030 7.877 3.351 1.00 0.00 C ATOM 610 CZ TYR A 404 0.579 6.563 3.655 1.00 0.00 C ATOM 611 OH TYR A 404 0.520 6.136 4.969 1.00 0.00 O ATOM 0 H TYR A 404 1.005 7.602 -2.935 1.00 0.00 H new ATOM 0 HA TYR A 404 -0.732 6.451 -1.075 1.00 0.00 H new ATOM 0 HB2 TYR A 404 1.714 7.511 -0.945 1.00 0.00 H new ATOM 0 HB3 TYR A 404 0.892 8.997 -0.510 1.00 0.00 H new ATOM 0 HD1 TYR A 404 -0.029 5.448 0.459 1.00 0.00 H new ATOM 0 HD2 TYR A 404 1.437 9.309 1.772 1.00 0.00 H new ATOM 0 HE1 TYR A 404 -0.150 4.689 2.838 1.00 0.00 H new ATOM 0 HE2 TYR A 404 1.323 8.545 4.147 1.00 0.00 H new ATOM 0 HH TYR A 404 0.819 6.857 5.561 1.00 0.00 H new