USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 440 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 20 THR OG1 : rot -81:sc= -9.31! USER MOD Set 1.2: A 23 GLN :FLIP amide:sc= -10.9! C(o=-23!,f=-20!) USER MOD Single : A 21 LYS NZ :NH3+ -144:sc= -1.36 (180deg=-2.99!) USER MOD Single : A 24 THR OG1 : rot -120:sc= -3.87! USER MOD Single : A 25 TYR OH : rot 180:sc= -2.6! USER MOD Single : A 33 GLN :FLIP amide:sc= -0.15 F(o=-0.79,f=-0.15) USER MOD Single : A 34 GLN : amide:sc= -5.49! C(o=-5.5!,f=-5.2!) USER MOD Single : A 36 TYR OH : rot 150:sc= 0.244 USER MOD Single : A 38 SER OG : rot -66:sc= -1.08! USER MOD Single : A 44 HIS : no HE2:sc= -0.363 K(o=-0.36,f=-2.4!) USER MOD Single : A 46 THR OG1 : rot -15:sc= -3.96! USER MOD Single : A 47 SER OG : rot 180:sc= -0.106 USER MOD Single : A 52 THR OG1 : rot -155:sc= -4.72! USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 HIS :FLIP no HD1:sc= -0.595 F(o=-1.6,f=-0.6) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 159:sc= -0.12 (180deg=-0.993) USER MOD Single : A 67 THR OG1 : rot -20:sc= -1.54! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 5.951 -1.909 -4.607 1.00 0.00 N ATOM 306 CA PHE A 19 5.037 -2.856 -3.907 1.00 0.00 C ATOM 307 C PHE A 19 4.548 -3.928 -4.885 1.00 0.00 C ATOM 308 O PHE A 19 4.042 -3.622 -5.947 1.00 0.00 O ATOM 309 CB PHE A 19 3.822 -2.091 -3.385 1.00 0.00 C ATOM 310 CG PHE A 19 4.221 -1.206 -2.232 1.00 0.00 C ATOM 311 CD1 PHE A 19 4.778 -1.764 -1.076 1.00 0.00 C ATOM 312 CD2 PHE A 19 4.030 0.175 -2.321 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.145 -0.937 -0.008 1.00 0.00 C ATOM 314 CE2 PHE A 19 4.397 1.003 -1.254 1.00 0.00 C ATOM 315 CZ PHE A 19 4.955 0.447 -0.097 1.00 0.00 C ATOM 0 HA PHE A 19 5.576 -3.324 -3.083 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.392 -1.488 -4.184 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.051 -2.792 -3.065 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.925 -2.832 -1.008 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.599 0.604 -3.214 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.575 -1.367 0.885 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.250 2.071 -1.323 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.239 1.085 0.727 1.00 0.00 H new ATOM 325 N THR A 20 4.662 -5.178 -4.529 1.00 0.00 N ATOM 326 CA THR A 20 4.162 -6.248 -5.437 1.00 0.00 C ATOM 327 C THR A 20 2.818 -5.778 -6.028 1.00 0.00 C ATOM 328 O THR A 20 1.827 -5.796 -5.327 1.00 0.00 O ATOM 329 CB THR A 20 3.929 -7.522 -4.626 1.00 0.00 C ATOM 330 OG1 THR A 20 3.348 -7.182 -3.379 1.00 0.00 O ATOM 331 CG2 THR A 20 5.265 -8.232 -4.393 1.00 0.00 C ATOM 0 H THR A 20 5.076 -5.503 -3.655 1.00 0.00 H new ATOM 0 HA THR A 20 4.883 -6.446 -6.230 1.00 0.00 H new ATOM 0 HB THR A 20 3.259 -8.186 -5.172 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.049 -6.885 -2.762 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.098 -9.141 -3.814 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.712 -8.490 -5.353 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.937 -7.572 -3.845 1.00 0.00 H new ATOM 339 N LYS A 21 2.753 -5.339 -7.282 1.00 0.00 N ATOM 340 CA LYS A 21 1.442 -4.881 -7.829 1.00 0.00 C ATOM 341 C LYS A 21 0.337 -5.701 -7.176 1.00 0.00 C ATOM 342 O LYS A 21 -0.763 -5.235 -6.969 1.00 0.00 O ATOM 343 CB LYS A 21 1.411 -5.088 -9.345 1.00 0.00 C ATOM 344 CG LYS A 21 0.245 -4.299 -9.945 1.00 0.00 C ATOM 345 CD LYS A 21 0.784 -3.089 -10.712 1.00 0.00 C ATOM 346 CE LYS A 21 1.327 -3.536 -12.073 1.00 0.00 C ATOM 347 NZ LYS A 21 2.754 -3.939 -11.930 1.00 0.00 N ATOM 0 H LYS A 21 3.542 -5.284 -7.927 1.00 0.00 H new ATOM 0 HA LYS A 21 1.299 -3.821 -7.618 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.352 -4.759 -9.787 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.304 -6.148 -9.576 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.334 -4.937 -10.613 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.430 -3.970 -9.155 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.008 -2.353 -10.850 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.573 -2.605 -10.137 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.739 -4.370 -12.455 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.238 -2.725 -12.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.280 -3.662 -12.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.166 -3.467 -11.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.813 -4.970 -11.807 1.00 0.00 H new ATOM 361 N ALA A 22 0.653 -6.917 -6.822 1.00 0.00 N ATOM 362 CA ALA A 22 -0.332 -7.798 -6.143 1.00 0.00 C ATOM 363 C ALA A 22 -0.679 -7.188 -4.781 1.00 0.00 C ATOM 364 O ALA A 22 -1.747 -6.646 -4.590 1.00 0.00 O ATOM 365 CB ALA A 22 0.315 -9.166 -5.944 1.00 0.00 C ATOM 0 H ALA A 22 1.567 -7.341 -6.978 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.241 -7.898 -6.737 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.389 -9.833 -5.446 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.588 -9.584 -6.913 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.209 -9.060 -5.330 1.00 0.00 H new ATOM 371 N GLN A 23 0.224 -7.242 -3.838 1.00 0.00 N ATOM 372 CA GLN A 23 -0.062 -6.621 -2.514 1.00 0.00 C ATOM 373 C GLN A 23 -0.832 -5.343 -2.775 1.00 0.00 C ATOM 374 O GLN A 23 -2.041 -5.288 -2.684 1.00 0.00 O ATOM 375 CB GLN A 23 1.248 -6.234 -1.850 1.00 0.00 C ATOM 376 CG GLN A 23 1.935 -7.478 -1.272 1.00 0.00 C ATOM 377 CD GLN A 23 1.653 -8.694 -2.162 1.00 0.00 C ATOM 378 OE1 GLN A 23 0.470 -9.245 -2.142 1.00 0.00 O flip ATOM 379 NE2 GLN A 23 2.521 -9.153 -2.876 1.00 0.00 N flip ATOM 0 H GLN A 23 1.139 -7.685 -3.926 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.617 -7.313 -1.881 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.903 -5.751 -2.575 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.062 -5.510 -1.057 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.010 -7.310 -1.201 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.574 -7.666 -0.261 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.446 -8.724 -2.894 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.325 -9.967 -3.458 1.00 0.00 H new ATOM 388 N THR A 24 -0.110 -4.326 -3.141 1.00 0.00 N ATOM 389 CA THR A 24 -0.733 -3.030 -3.472 1.00 0.00 C ATOM 390 C THR A 24 -2.130 -3.274 -4.026 1.00 0.00 C ATOM 391 O THR A 24 -3.069 -2.601 -3.665 1.00 0.00 O ATOM 392 CB THR A 24 0.121 -2.370 -4.538 1.00 0.00 C ATOM 393 OG1 THR A 24 1.287 -1.832 -3.937 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.666 -1.256 -5.224 1.00 0.00 C ATOM 0 H THR A 24 0.906 -4.344 -3.225 1.00 0.00 H new ATOM 0 HA THR A 24 -0.804 -2.396 -2.588 1.00 0.00 H new ATOM 0 HB THR A 24 0.403 -3.113 -5.284 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.317 -0.864 -4.090 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.044 -0.788 -5.988 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.559 -1.674 -5.689 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.958 -0.509 -4.486 1.00 0.00 H new ATOM 402 N TYR A 25 -2.284 -4.245 -4.895 1.00 0.00 N ATOM 403 CA TYR A 25 -3.632 -4.514 -5.442 1.00 0.00 C ATOM 404 C TYR A 25 -4.526 -4.942 -4.276 1.00 0.00 C ATOM 405 O TYR A 25 -5.471 -4.265 -3.925 1.00 0.00 O ATOM 406 CB TYR A 25 -3.556 -5.612 -6.516 1.00 0.00 C ATOM 407 CG TYR A 25 -4.637 -6.553 -6.378 1.00 0.00 C ATOM 408 CD1 TYR A 25 -5.894 -6.186 -6.773 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.359 -7.809 -5.918 1.00 0.00 C ATOM 410 CE1 TYR A 25 -6.911 -7.092 -6.698 1.00 0.00 C ATOM 411 CE2 TYR A 25 -5.361 -8.735 -5.845 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.661 -8.390 -6.233 1.00 0.00 C ATOM 413 OH TYR A 25 -7.680 -9.316 -6.165 1.00 0.00 O ATOM 0 H TYR A 25 -1.539 -4.851 -5.240 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.045 -3.624 -5.917 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.590 -5.158 -7.506 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.603 -6.135 -6.438 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.080 -5.188 -7.141 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.355 -8.068 -5.615 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.909 -6.809 -6.997 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.150 -9.732 -5.488 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.329 -10.164 -5.821 1.00 0.00 H new ATOM 423 N GLU A 26 -4.208 -6.036 -3.638 1.00 0.00 N ATOM 424 CA GLU A 26 -5.017 -6.457 -2.462 1.00 0.00 C ATOM 425 C GLU A 26 -4.999 -5.297 -1.480 1.00 0.00 C ATOM 426 O GLU A 26 -6.003 -4.669 -1.201 1.00 0.00 O ATOM 427 CB GLU A 26 -4.361 -7.657 -1.785 1.00 0.00 C ATOM 428 CG GLU A 26 -4.778 -8.951 -2.481 1.00 0.00 C ATOM 429 CD GLU A 26 -6.255 -9.228 -2.200 1.00 0.00 C ATOM 430 OE1 GLU A 26 -6.821 -8.531 -1.373 1.00 0.00 O ATOM 431 OE2 GLU A 26 -6.795 -10.134 -2.813 1.00 0.00 O ATOM 0 H GLU A 26 -3.430 -6.650 -3.878 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.028 -6.724 -2.769 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.276 -7.553 -1.816 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.648 -7.692 -0.734 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.610 -8.869 -3.555 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.167 -9.781 -2.125 1.00 0.00 H new ATOM 438 N LEU A 27 -3.833 -4.996 -0.980 1.00 0.00 N ATOM 439 CA LEU A 27 -3.666 -3.878 -0.048 1.00 0.00 C ATOM 440 C LEU A 27 -4.603 -2.741 -0.471 1.00 0.00 C ATOM 441 O LEU A 27 -5.199 -2.075 0.353 1.00 0.00 O ATOM 442 CB LEU A 27 -2.202 -3.479 -0.137 1.00 0.00 C ATOM 443 CG LEU A 27 -1.974 -2.069 0.400 1.00 0.00 C ATOM 444 CD1 LEU A 27 -2.263 -2.045 1.904 1.00 0.00 C ATOM 445 CD2 LEU A 27 -0.517 -1.679 0.139 1.00 0.00 C ATOM 0 H LEU A 27 -2.973 -5.501 -1.193 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.918 -4.134 0.981 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.596 -4.187 0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.871 -3.532 -1.174 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.638 -1.362 -0.097 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.101 -1.039 2.290 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.298 -2.339 2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.596 -2.741 2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.336 -0.673 0.517 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.144 -2.381 0.647 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.320 -1.705 -0.933 1.00 0.00 H new ATOM 457 N GLU A 28 -4.758 -2.535 -1.755 1.00 0.00 N ATOM 458 CA GLU A 28 -5.673 -1.477 -2.248 1.00 0.00 C ATOM 459 C GLU A 28 -7.111 -1.980 -2.131 1.00 0.00 C ATOM 460 O GLU A 28 -7.949 -1.369 -1.498 1.00 0.00 O ATOM 461 CB GLU A 28 -5.363 -1.205 -3.720 1.00 0.00 C ATOM 462 CG GLU A 28 -4.204 -0.219 -3.830 1.00 0.00 C ATOM 463 CD GLU A 28 -3.638 -0.246 -5.251 1.00 0.00 C ATOM 464 OE1 GLU A 28 -3.835 -1.242 -5.929 1.00 0.00 O ATOM 465 OE2 GLU A 28 -3.017 0.729 -5.639 1.00 0.00 O ATOM 0 H GLU A 28 -4.281 -3.064 -2.485 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.545 -0.566 -1.664 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.109 -2.137 -4.226 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.244 -0.801 -4.218 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.544 0.787 -3.583 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.425 -0.477 -3.113 1.00 0.00 H new ATOM 472 N ARG A 29 -7.393 -3.098 -2.742 1.00 0.00 N ATOM 473 CA ARG A 29 -8.766 -3.669 -2.685 1.00 0.00 C ATOM 474 C ARG A 29 -9.405 -3.343 -1.333 1.00 0.00 C ATOM 475 O ARG A 29 -10.598 -3.133 -1.236 1.00 0.00 O ATOM 476 CB ARG A 29 -8.681 -5.187 -2.871 1.00 0.00 C ATOM 477 CG ARG A 29 -8.579 -5.511 -4.364 1.00 0.00 C ATOM 478 CD ARG A 29 -9.868 -6.193 -4.832 1.00 0.00 C ATOM 479 NE ARG A 29 -10.247 -7.275 -3.869 1.00 0.00 N ATOM 480 CZ ARG A 29 -9.390 -8.193 -3.511 1.00 0.00 C ATOM 481 NH1 ARG A 29 -8.248 -8.309 -4.133 1.00 0.00 N ATOM 482 NH2 ARG A 29 -9.700 -9.036 -2.565 1.00 0.00 N ATOM 0 H ARG A 29 -6.723 -3.645 -3.283 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.379 -3.238 -3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.813 -5.581 -2.342 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.561 -5.667 -2.443 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.412 -4.597 -4.934 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.724 -6.162 -4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.672 -5.461 -4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.727 -6.613 -5.828 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.192 -7.295 -3.486 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.021 -7.680 -4.904 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.583 -9.028 -3.848 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.610 -8.977 -2.107 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.033 -9.754 -2.283 1.00 0.00 H new ATOM 496 N ARG A 30 -8.622 -3.289 -0.290 1.00 0.00 N ATOM 497 CA ARG A 30 -9.195 -2.965 1.048 1.00 0.00 C ATOM 498 C ARG A 30 -9.808 -1.563 0.987 1.00 0.00 C ATOM 499 O ARG A 30 -10.858 -1.304 1.539 1.00 0.00 O ATOM 500 CB ARG A 30 -8.073 -2.984 2.107 1.00 0.00 C ATOM 501 CG ARG A 30 -8.488 -3.657 3.444 1.00 0.00 C ATOM 502 CD ARG A 30 -9.997 -3.534 3.736 1.00 0.00 C ATOM 503 NE ARG A 30 -10.673 -4.879 3.706 1.00 0.00 N ATOM 504 CZ ARG A 30 -10.350 -5.817 2.837 1.00 0.00 C ATOM 505 NH1 ARG A 30 -9.407 -5.640 1.953 1.00 0.00 N ATOM 506 NH2 ARG A 30 -10.985 -6.956 2.867 1.00 0.00 N ATOM 0 H ARG A 30 -7.616 -3.454 -0.306 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.955 -3.698 1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.209 -3.509 1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.758 -1.960 2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.214 -4.712 3.414 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.927 -3.205 4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.144 -3.073 4.713 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.459 -2.876 3.000 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.410 -5.072 4.384 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.897 -4.757 1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.180 -6.384 1.294 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.721 -7.112 3.556 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.746 -7.691 2.201 1.00 0.00 H new ATOM 520 N PHE A 31 -9.150 -0.658 0.313 1.00 0.00 N ATOM 521 CA PHE A 31 -9.678 0.731 0.205 1.00 0.00 C ATOM 522 C PHE A 31 -11.175 0.690 -0.124 1.00 0.00 C ATOM 523 O PHE A 31 -11.938 1.523 0.323 1.00 0.00 O ATOM 524 CB PHE A 31 -8.920 1.475 -0.898 1.00 0.00 C ATOM 525 CG PHE A 31 -9.103 2.963 -0.722 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.354 3.548 -0.958 1.00 0.00 C ATOM 527 CD2 PHE A 31 -8.022 3.757 -0.325 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.522 4.929 -0.794 1.00 0.00 C ATOM 529 CE2 PHE A 31 -8.190 5.137 -0.162 1.00 0.00 C ATOM 530 CZ PHE A 31 -9.439 5.723 -0.396 1.00 0.00 C ATOM 0 H PHE A 31 -8.266 -0.823 -0.169 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.539 1.251 1.153 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -7.861 1.222 -0.860 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.287 1.166 -1.877 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -11.188 2.935 -1.266 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -7.058 3.305 -0.144 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.486 5.381 -0.974 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.355 5.750 0.145 1.00 0.00 H new ATOM 0 HZ PHE A 31 -9.568 6.788 -0.270 1.00 0.00 H new ATOM 540 N ARG A 32 -11.604 -0.270 -0.899 1.00 0.00 N ATOM 541 CA ARG A 32 -13.050 -0.357 -1.244 1.00 0.00 C ATOM 542 C ARG A 32 -13.804 -1.055 -0.108 1.00 0.00 C ATOM 543 O ARG A 32 -14.727 -0.509 0.463 1.00 0.00 O ATOM 544 CB ARG A 32 -13.216 -1.159 -2.536 1.00 0.00 C ATOM 545 CG ARG A 32 -12.819 -0.294 -3.734 1.00 0.00 C ATOM 546 CD ARG A 32 -11.424 -0.688 -4.217 1.00 0.00 C ATOM 547 NE ARG A 32 -10.833 0.443 -4.986 1.00 0.00 N ATOM 548 CZ ARG A 32 -9.559 0.451 -5.264 1.00 0.00 C ATOM 549 NH1 ARG A 32 -8.802 -0.540 -4.880 1.00 0.00 N ATOM 550 NH2 ARG A 32 -9.041 1.448 -5.927 1.00 0.00 N ATOM 0 H ARG A 32 -11.015 -0.996 -1.307 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.453 0.646 -1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.597 -2.055 -2.501 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.249 -1.489 -2.640 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.542 -0.419 -4.540 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.833 0.759 -3.454 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.789 -0.936 -3.367 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.481 -1.578 -4.843 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.426 1.213 -5.296 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.207 -1.320 -4.363 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.805 -0.534 -5.097 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.633 2.222 -6.228 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.044 1.453 -6.144 1.00 0.00 H new ATOM 564 N GLN A 33 -13.417 -2.256 0.225 1.00 0.00 N ATOM 565 CA GLN A 33 -14.113 -2.982 1.325 1.00 0.00 C ATOM 566 C GLN A 33 -14.031 -2.153 2.609 1.00 0.00 C ATOM 567 O GLN A 33 -14.672 -2.451 3.597 1.00 0.00 O ATOM 568 CB GLN A 33 -13.441 -4.339 1.547 1.00 0.00 C ATOM 569 CG GLN A 33 -13.257 -5.041 0.200 1.00 0.00 C ATOM 570 CD GLN A 33 -13.242 -6.556 0.411 1.00 0.00 C ATOM 571 OE1 GLN A 33 -14.102 -7.097 1.230 1.00 0.00 O flip ATOM 572 NE2 GLN A 33 -12.439 -7.256 -0.176 1.00 0.00 N flip ATOM 0 H GLN A 33 -12.651 -2.765 -0.216 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.158 -3.137 1.057 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.475 -4.204 2.034 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -14.049 -4.954 2.210 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.064 -4.766 -0.479 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.326 -4.719 -0.266 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -11.767 -6.834 -0.816 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -12.438 -8.265 -0.028 1.00 0.00 H new ATOM 581 N GLN A 34 -13.253 -1.107 2.593 1.00 0.00 N ATOM 582 CA GLN A 34 -13.127 -0.240 3.795 1.00 0.00 C ATOM 583 C GLN A 34 -12.669 1.146 3.344 1.00 0.00 C ATOM 584 O GLN A 34 -11.792 1.283 2.515 1.00 0.00 O ATOM 585 CB GLN A 34 -12.095 -0.826 4.763 1.00 0.00 C ATOM 586 CG GLN A 34 -12.241 -0.160 6.133 1.00 0.00 C ATOM 587 CD GLN A 34 -13.570 -0.578 6.765 1.00 0.00 C ATOM 588 OE1 GLN A 34 -14.333 -1.315 6.171 1.00 0.00 O ATOM 589 NE2 GLN A 34 -13.881 -0.136 7.952 1.00 0.00 N ATOM 0 H GLN A 34 -12.695 -0.814 1.791 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.088 -0.177 4.305 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.237 -1.903 4.854 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.088 -0.669 4.376 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.412 -0.448 6.779 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.201 0.924 6.028 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.241 0.482 8.450 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.765 -0.409 8.382 1.00 0.00 H new ATOM 598 N ARG A 35 -13.257 2.169 3.882 1.00 0.00 N ATOM 599 CA ARG A 35 -12.868 3.551 3.491 1.00 0.00 C ATOM 600 C ARG A 35 -12.288 4.256 4.710 1.00 0.00 C ATOM 601 O ARG A 35 -11.905 5.407 4.658 1.00 0.00 O ATOM 602 CB ARG A 35 -14.095 4.314 2.993 1.00 0.00 C ATOM 603 CG ARG A 35 -15.373 3.636 3.492 1.00 0.00 C ATOM 604 CD ARG A 35 -16.580 4.289 2.823 1.00 0.00 C ATOM 605 NE ARG A 35 -17.692 4.409 3.808 1.00 0.00 N ATOM 606 CZ ARG A 35 -18.711 5.186 3.555 1.00 0.00 C ATOM 607 NH1 ARG A 35 -18.751 5.870 2.444 1.00 0.00 N ATOM 608 NH2 ARG A 35 -19.689 5.279 4.414 1.00 0.00 N ATOM 0 H ARG A 35 -13.997 2.110 4.582 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.127 3.515 2.692 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -14.060 5.345 3.345 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.094 4.349 1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -15.347 2.571 3.263 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -15.449 3.728 4.576 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -16.309 5.274 2.443 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -16.901 3.694 1.968 1.00 0.00 H new ATOM 0 HE ARG A 35 -17.657 3.883 4.681 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -17.986 5.798 1.773 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -19.547 6.477 2.247 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -19.657 4.745 5.283 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -20.485 5.886 4.217 1.00 0.00 H new ATOM 622 N TYR A 36 -12.216 3.558 5.804 1.00 0.00 N ATOM 623 CA TYR A 36 -11.653 4.160 7.040 1.00 0.00 C ATOM 624 C TYR A 36 -10.867 3.084 7.785 1.00 0.00 C ATOM 625 O TYR A 36 -11.105 2.812 8.945 1.00 0.00 O ATOM 626 CB TYR A 36 -12.781 4.696 7.928 1.00 0.00 C ATOM 627 CG TYR A 36 -14.102 4.119 7.481 1.00 0.00 C ATOM 628 CD1 TYR A 36 -14.277 2.732 7.424 1.00 0.00 C ATOM 629 CD2 TYR A 36 -15.154 4.974 7.130 1.00 0.00 C ATOM 630 CE1 TYR A 36 -15.505 2.198 7.015 1.00 0.00 C ATOM 631 CE2 TYR A 36 -16.382 4.440 6.722 1.00 0.00 C ATOM 632 CZ TYR A 36 -16.558 3.052 6.665 1.00 0.00 C ATOM 633 OH TYR A 36 -17.768 2.525 6.264 1.00 0.00 O ATOM 0 H TYR A 36 -12.525 2.590 5.896 1.00 0.00 H new ATOM 0 HA TYR A 36 -10.997 4.991 6.782 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -12.593 4.433 8.969 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -12.812 5.784 7.875 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -13.465 2.073 7.695 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -15.018 6.045 7.174 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -15.640 1.127 6.969 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -17.194 5.099 6.451 1.00 0.00 H new ATOM 0 HH TYR A 36 -18.490 3.139 6.511 1.00 0.00 H new ATOM 643 N LEU A 37 -9.946 2.458 7.105 1.00 0.00 N ATOM 644 CA LEU A 37 -9.132 1.379 7.740 1.00 0.00 C ATOM 645 C LEU A 37 -8.761 1.770 9.178 1.00 0.00 C ATOM 646 O LEU A 37 -9.072 2.849 9.641 1.00 0.00 O ATOM 647 CB LEU A 37 -7.860 1.143 6.916 1.00 0.00 C ATOM 648 CG LEU A 37 -7.864 -0.302 6.389 1.00 0.00 C ATOM 649 CD1 LEU A 37 -9.029 -0.471 5.436 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.559 -0.612 5.638 1.00 0.00 C ATOM 0 H LEU A 37 -9.720 2.648 6.129 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.718 0.461 7.769 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.814 1.847 6.085 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.976 1.317 7.530 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.954 -0.985 7.234 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.042 -1.492 5.055 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.962 -0.267 5.962 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.922 0.225 4.604 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.584 -1.639 5.274 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.454 0.070 4.794 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.712 -0.487 6.313 1.00 0.00 H new ATOM 662 N SER A 38 -8.099 0.898 9.890 1.00 0.00 N ATOM 663 CA SER A 38 -7.721 1.192 11.280 1.00 0.00 C ATOM 664 C SER A 38 -7.007 -0.036 11.830 1.00 0.00 C ATOM 665 O SER A 38 -7.372 -1.159 11.550 1.00 0.00 O ATOM 666 CB SER A 38 -8.974 1.479 12.112 1.00 0.00 C ATOM 667 OG SER A 38 -10.083 1.670 11.243 1.00 0.00 O ATOM 0 H SER A 38 -7.805 -0.018 9.551 1.00 0.00 H new ATOM 0 HA SER A 38 -7.073 2.067 11.324 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.170 0.651 12.793 1.00 0.00 H new ATOM 0 HB3 SER A 38 -8.821 2.367 12.726 1.00 0.00 H new ATOM 0 HG SER A 38 -9.948 2.484 10.715 1.00 0.00 H new ATOM 673 N ALA A 39 -5.987 0.184 12.584 1.00 0.00 N ATOM 674 CA ALA A 39 -5.193 -0.942 13.163 1.00 0.00 C ATOM 675 C ALA A 39 -6.082 -2.178 13.305 1.00 0.00 C ATOM 676 O ALA A 39 -5.687 -3.268 12.945 1.00 0.00 O ATOM 677 CB ALA A 39 -4.667 -0.533 14.540 1.00 0.00 C ATOM 0 H ALA A 39 -5.652 1.114 12.837 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.356 -1.173 12.504 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.087 -1.352 14.966 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.032 0.348 14.440 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.506 -0.303 15.196 1.00 0.00 H new ATOM 683 N PRO A 40 -7.268 -1.961 13.799 1.00 0.00 N ATOM 684 CA PRO A 40 -8.189 -3.098 13.932 1.00 0.00 C ATOM 685 C PRO A 40 -8.691 -3.537 12.559 1.00 0.00 C ATOM 686 O PRO A 40 -8.681 -4.704 12.223 1.00 0.00 O ATOM 687 CB PRO A 40 -9.315 -2.653 14.823 1.00 0.00 C ATOM 688 CG PRO A 40 -8.984 -1.233 15.209 1.00 0.00 C ATOM 689 CD PRO A 40 -7.561 -0.917 14.772 1.00 0.00 C ATOM 0 HA PRO A 40 -7.691 -3.962 14.371 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.272 -2.706 14.303 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.395 -3.291 15.703 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.684 -0.543 14.738 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.084 -1.103 16.287 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.488 0.077 14.330 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.867 -0.944 15.612 1.00 0.00 H new ATOM 697 N GLU A 41 -9.096 -2.596 11.747 1.00 0.00 N ATOM 698 CA GLU A 41 -9.557 -2.922 10.385 1.00 0.00 C ATOM 699 C GLU A 41 -8.335 -3.288 9.566 1.00 0.00 C ATOM 700 O GLU A 41 -8.286 -4.289 8.881 1.00 0.00 O ATOM 701 CB GLU A 41 -10.184 -1.667 9.793 1.00 0.00 C ATOM 702 CG GLU A 41 -11.624 -1.946 9.432 1.00 0.00 C ATOM 703 CD GLU A 41 -12.431 -2.225 10.701 1.00 0.00 C ATOM 704 OE1 GLU A 41 -11.884 -2.053 11.777 1.00 0.00 O ATOM 705 OE2 GLU A 41 -13.583 -2.607 10.574 1.00 0.00 O ATOM 0 H GLU A 41 -9.124 -1.604 11.983 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.277 -3.740 10.390 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -10.130 -0.848 10.510 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.630 -1.354 8.908 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.047 -1.093 8.901 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.681 -2.801 8.759 1.00 0.00 H new ATOM 712 N ARG A 42 -7.343 -2.463 9.656 1.00 0.00 N ATOM 713 CA ARG A 42 -6.088 -2.704 8.920 1.00 0.00 C ATOM 714 C ARG A 42 -5.621 -4.131 9.196 1.00 0.00 C ATOM 715 O ARG A 42 -5.517 -4.947 8.302 1.00 0.00 O ATOM 716 CB ARG A 42 -5.051 -1.716 9.427 1.00 0.00 C ATOM 717 CG ARG A 42 -5.361 -0.318 8.904 1.00 0.00 C ATOM 718 CD ARG A 42 -4.063 0.442 8.669 1.00 0.00 C ATOM 719 NE ARG A 42 -3.245 0.446 9.923 1.00 0.00 N ATOM 720 CZ ARG A 42 -3.740 0.874 11.050 1.00 0.00 C ATOM 721 NH1 ARG A 42 -4.885 1.497 11.068 1.00 0.00 N ATOM 722 NH2 ARG A 42 -3.059 0.734 12.155 1.00 0.00 N ATOM 0 H ARG A 42 -7.350 -1.614 10.221 1.00 0.00 H new ATOM 0 HA ARG A 42 -6.233 -2.576 7.847 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.044 -1.712 10.517 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -4.056 -2.022 9.103 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.928 -0.384 7.975 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.983 0.219 9.620 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.501 -0.022 7.858 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.280 1.465 8.362 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.283 0.108 9.895 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.396 1.651 10.199 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.270 1.831 11.952 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.141 0.290 12.135 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.445 1.069 13.038 1.00 0.00 H new ATOM 736 N GLU A 43 -5.357 -4.440 10.438 1.00 0.00 N ATOM 737 CA GLU A 43 -4.916 -5.816 10.787 1.00 0.00 C ATOM 738 C GLU A 43 -5.653 -6.808 9.885 1.00 0.00 C ATOM 739 O GLU A 43 -5.159 -7.873 9.574 1.00 0.00 O ATOM 740 CB GLU A 43 -5.275 -6.099 12.240 1.00 0.00 C ATOM 741 CG GLU A 43 -4.048 -5.862 13.113 1.00 0.00 C ATOM 742 CD GLU A 43 -2.939 -6.841 12.719 1.00 0.00 C ATOM 743 OE1 GLU A 43 -2.934 -7.941 13.243 1.00 0.00 O ATOM 744 OE2 GLU A 43 -2.114 -6.473 11.899 1.00 0.00 O ATOM 0 H GLU A 43 -5.429 -3.795 11.225 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.839 -5.913 10.649 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.093 -5.453 12.558 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.621 -7.127 12.348 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.699 -4.836 12.996 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.306 -5.993 14.164 1.00 0.00 H new ATOM 751 N HIS A 44 -6.838 -6.462 9.459 1.00 0.00 N ATOM 752 CA HIS A 44 -7.601 -7.383 8.573 1.00 0.00 C ATOM 753 C HIS A 44 -6.734 -7.717 7.363 1.00 0.00 C ATOM 754 O HIS A 44 -6.560 -8.867 7.012 1.00 0.00 O ATOM 755 CB HIS A 44 -8.898 -6.713 8.115 1.00 0.00 C ATOM 756 CG HIS A 44 -9.840 -7.762 7.592 1.00 0.00 C ATOM 757 ND1 HIS A 44 -9.420 -9.051 7.300 1.00 0.00 N ATOM 758 CD2 HIS A 44 -11.183 -7.733 7.307 1.00 0.00 C ATOM 759 CE1 HIS A 44 -10.492 -9.737 6.861 1.00 0.00 C ATOM 760 NE2 HIS A 44 -11.591 -8.980 6.846 1.00 0.00 N ATOM 0 H HIS A 44 -7.308 -5.585 9.686 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.855 -8.295 9.114 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.357 -6.177 8.946 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.687 -5.978 7.339 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -8.472 -9.413 7.400 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -11.825 -6.872 7.423 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -10.466 -10.773 6.558 1.00 0.00 H new ATOM 768 N LEU A 45 -6.170 -6.723 6.729 1.00 0.00 N ATOM 769 CA LEU A 45 -5.308 -6.975 5.575 1.00 0.00 C ATOM 770 C LEU A 45 -4.039 -7.657 6.045 1.00 0.00 C ATOM 771 O LEU A 45 -3.669 -8.711 5.579 1.00 0.00 O ATOM 772 CB LEU A 45 -4.936 -5.634 5.009 1.00 0.00 C ATOM 773 CG LEU A 45 -3.973 -5.825 3.879 1.00 0.00 C ATOM 774 CD1 LEU A 45 -4.808 -5.910 2.603 1.00 0.00 C ATOM 775 CD2 LEU A 45 -3.025 -4.638 3.870 1.00 0.00 C ATOM 0 H LEU A 45 -6.281 -5.740 6.977 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.813 -7.601 4.839 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.828 -5.114 4.658 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.488 -5.011 5.783 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.373 -6.730 3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.149 -6.050 1.746 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.496 -6.753 2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.376 -4.988 2.478 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.310 -4.750 3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.594 -3.719 3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.490 -4.592 4.819 1.00 0.00 H new ATOM 787 N THR A 46 -3.366 -7.019 6.947 1.00 0.00 N ATOM 788 CA THR A 46 -2.098 -7.559 7.485 1.00 0.00 C ATOM 789 C THR A 46 -2.137 -9.089 7.437 1.00 0.00 C ATOM 790 O THR A 46 -1.133 -9.748 7.276 1.00 0.00 O ATOM 791 CB THR A 46 -1.961 -7.032 8.900 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.009 -7.550 9.698 1.00 0.00 O ATOM 793 CG2 THR A 46 -2.022 -5.504 8.839 1.00 0.00 C ATOM 0 H THR A 46 -3.648 -6.123 7.345 1.00 0.00 H new ATOM 0 HA THR A 46 -1.234 -7.247 6.898 1.00 0.00 H new ATOM 0 HB THR A 46 -1.015 -7.341 9.345 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.708 -7.920 9.120 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.926 -5.096 9.845 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.208 -5.132 8.217 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.976 -5.195 8.412 1.00 0.00 H new ATOM 801 N SER A 47 -3.301 -9.657 7.517 1.00 0.00 N ATOM 802 CA SER A 47 -3.404 -11.135 7.401 1.00 0.00 C ATOM 803 C SER A 47 -3.274 -11.479 5.911 1.00 0.00 C ATOM 804 O SER A 47 -2.469 -12.298 5.511 1.00 0.00 O ATOM 805 CB SER A 47 -4.764 -11.603 7.924 1.00 0.00 C ATOM 806 OG SER A 47 -5.409 -12.380 6.924 1.00 0.00 O ATOM 0 H SER A 47 -4.184 -9.166 7.657 1.00 0.00 H new ATOM 0 HA SER A 47 -2.626 -11.627 7.985 1.00 0.00 H new ATOM 0 HB2 SER A 47 -4.634 -12.192 8.832 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.381 -10.744 8.187 1.00 0.00 H new ATOM 0 HG SER A 47 -6.280 -12.683 7.256 1.00 0.00 H new ATOM 812 N LEU A 48 -4.066 -10.835 5.091 1.00 0.00 N ATOM 813 CA LEU A 48 -4.042 -11.054 3.636 1.00 0.00 C ATOM 814 C LEU A 48 -2.628 -10.946 3.059 1.00 0.00 C ATOM 815 O LEU A 48 -1.949 -11.936 2.872 1.00 0.00 O ATOM 816 CB LEU A 48 -4.917 -9.965 3.013 1.00 0.00 C ATOM 817 CG LEU A 48 -6.160 -10.582 2.414 1.00 0.00 C ATOM 818 CD1 LEU A 48 -7.231 -10.752 3.495 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.693 -9.683 1.296 1.00 0.00 C ATOM 0 H LEU A 48 -4.750 -10.142 5.396 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.404 -12.058 3.415 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.194 -9.231 3.770 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.358 -9.433 2.243 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.911 -11.560 2.003 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -8.124 -11.197 3.056 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.852 -11.402 4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.481 -9.778 3.916 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.589 -10.130 0.866 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.937 -8.702 1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.933 -9.576 0.522 1.00 0.00 H new ATOM 831 N ILE A 49 -2.201 -9.756 2.717 1.00 0.00 N ATOM 832 CA ILE A 49 -0.853 -9.623 2.087 1.00 0.00 C ATOM 833 C ILE A 49 0.195 -9.138 3.098 1.00 0.00 C ATOM 834 O ILE A 49 1.371 -9.079 2.797 1.00 0.00 O ATOM 835 CB ILE A 49 -0.922 -8.709 0.849 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.632 -7.255 1.210 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.305 -8.787 0.198 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.734 -6.697 2.105 1.00 0.00 C ATOM 0 H ILE A 49 -2.717 -8.885 2.844 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.535 -10.611 1.754 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.162 -9.060 0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.329 -7.185 1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.555 -6.657 0.302 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.334 -8.134 -0.675 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.505 -9.813 -0.110 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.063 -8.469 0.914 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.511 -5.659 2.353 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.689 -6.748 1.581 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.791 -7.285 3.021 1.00 0.00 H new ATOM 850 N ARG A 50 -0.200 -8.873 4.313 1.00 0.00 N ATOM 851 CA ARG A 50 0.795 -8.501 5.357 1.00 0.00 C ATOM 852 C ARG A 50 1.368 -7.100 5.194 1.00 0.00 C ATOM 853 O ARG A 50 2.461 -6.826 5.647 1.00 0.00 O ATOM 854 CB ARG A 50 1.919 -9.510 5.307 1.00 0.00 C ATOM 855 CG ARG A 50 1.357 -10.844 4.815 1.00 0.00 C ATOM 856 CD ARG A 50 1.902 -11.981 5.676 1.00 0.00 C ATOM 857 NE ARG A 50 2.168 -13.183 4.823 1.00 0.00 N ATOM 858 CZ ARG A 50 1.294 -13.586 3.938 1.00 0.00 C ATOM 859 NH1 ARG A 50 0.112 -13.036 3.877 1.00 0.00 N ATOM 860 NH2 ARG A 50 1.591 -14.573 3.137 1.00 0.00 N ATOM 0 H ARG A 50 -1.170 -8.898 4.628 1.00 0.00 H new ATOM 0 HA ARG A 50 0.279 -8.504 6.317 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.709 -9.164 4.640 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.365 -9.629 6.295 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.268 -10.830 4.861 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.630 -11.002 3.772 1.00 0.00 H new ATOM 0 HD2 ARG A 50 2.820 -11.666 6.172 1.00 0.00 H new ATOM 0 HD3 ARG A 50 1.186 -12.231 6.459 1.00 0.00 H new ATOM 0 HE ARG A 50 3.043 -13.695 4.934 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.135 -12.286 4.523 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.564 -13.356 3.184 1.00 0.00 H new ATOM 0 HH21 ARG A 50 2.502 -15.027 3.203 1.00 0.00 H new ATOM 0 HH22 ARG A 50 0.912 -14.890 2.445 1.00 0.00 H new ATOM 874 N LEU A 51 0.660 -6.197 4.600 1.00 0.00 N ATOM 875 CA LEU A 51 1.235 -4.821 4.497 1.00 0.00 C ATOM 876 C LEU A 51 1.250 -4.187 5.890 1.00 0.00 C ATOM 877 O LEU A 51 1.168 -2.991 6.044 1.00 0.00 O ATOM 878 CB LEU A 51 0.473 -3.944 3.492 1.00 0.00 C ATOM 879 CG LEU A 51 1.252 -3.804 2.169 1.00 0.00 C ATOM 880 CD1 LEU A 51 2.179 -2.591 2.255 1.00 0.00 C ATOM 881 CD2 LEU A 51 2.091 -5.055 1.872 1.00 0.00 C ATOM 0 H LEU A 51 -0.264 -6.333 4.190 1.00 0.00 H new ATOM 0 HA LEU A 51 2.254 -4.897 4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.507 -4.379 3.296 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.303 -2.957 3.923 1.00 0.00 H new ATOM 0 HG LEU A 51 0.529 -3.678 1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.732 -2.489 1.321 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.587 -1.692 2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.880 -2.726 3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.626 -4.920 0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.808 -5.212 2.678 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.436 -5.923 1.795 1.00 0.00 H new ATOM 893 N THR A 52 1.398 -5.017 6.893 1.00 0.00 N ATOM 894 CA THR A 52 1.470 -4.574 8.323 1.00 0.00 C ATOM 895 C THR A 52 0.471 -3.455 8.658 1.00 0.00 C ATOM 896 O THR A 52 0.379 -2.463 7.968 1.00 0.00 O ATOM 897 CB THR A 52 2.874 -4.091 8.630 1.00 0.00 C ATOM 898 OG1 THR A 52 3.418 -3.468 7.481 1.00 0.00 O ATOM 899 CG2 THR A 52 3.751 -5.276 9.027 1.00 0.00 C ATOM 0 H THR A 52 1.475 -6.027 6.774 1.00 0.00 H new ATOM 0 HA THR A 52 1.208 -5.437 8.936 1.00 0.00 H new ATOM 0 HB THR A 52 2.838 -3.377 9.453 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.396 -3.513 7.517 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.759 -4.925 9.247 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.334 -5.757 9.911 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.787 -5.993 8.207 1.00 0.00 H new ATOM 907 N PRO A 53 -0.246 -3.664 9.736 1.00 0.00 N ATOM 908 CA PRO A 53 -1.243 -2.654 10.153 1.00 0.00 C ATOM 909 C PRO A 53 -0.760 -1.232 9.861 1.00 0.00 C ATOM 910 O PRO A 53 -1.373 -0.505 9.110 1.00 0.00 O ATOM 911 CB PRO A 53 -1.432 -2.839 11.657 1.00 0.00 C ATOM 912 CG PRO A 53 -0.453 -3.930 12.114 1.00 0.00 C ATOM 913 CD PRO A 53 0.245 -4.483 10.868 1.00 0.00 C ATOM 0 HA PRO A 53 -2.174 -2.789 9.602 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -1.240 -1.905 12.185 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.459 -3.127 11.882 1.00 0.00 H new ATOM 0 HG2 PRO A 53 0.278 -3.520 12.811 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.984 -4.724 12.639 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.329 -4.411 10.962 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.007 -5.536 10.721 1.00 0.00 H new ATOM 921 N THR A 54 0.317 -0.811 10.465 1.00 0.00 N ATOM 922 CA THR A 54 0.787 0.577 10.219 1.00 0.00 C ATOM 923 C THR A 54 1.248 0.736 8.766 1.00 0.00 C ATOM 924 O THR A 54 0.725 1.557 8.042 1.00 0.00 O ATOM 925 CB THR A 54 1.921 0.935 11.184 1.00 0.00 C ATOM 926 OG1 THR A 54 1.471 0.760 12.521 1.00 0.00 O ATOM 927 CG2 THR A 54 2.325 2.394 10.967 1.00 0.00 C ATOM 0 H THR A 54 0.884 -1.361 11.110 1.00 0.00 H new ATOM 0 HA THR A 54 -0.044 1.261 10.394 1.00 0.00 H new ATOM 0 HB THR A 54 2.779 0.289 11.002 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.195 0.986 13.142 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.132 2.654 11.652 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.663 2.529 9.940 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.468 3.041 11.155 1.00 0.00 H new ATOM 935 N GLN A 55 2.209 -0.036 8.316 1.00 0.00 N ATOM 936 CA GLN A 55 2.657 0.117 6.903 1.00 0.00 C ATOM 937 C GLN A 55 1.423 0.188 6.006 1.00 0.00 C ATOM 938 O GLN A 55 1.373 0.957 5.066 1.00 0.00 O ATOM 939 CB GLN A 55 3.545 -1.063 6.494 1.00 0.00 C ATOM 940 CG GLN A 55 4.521 -0.619 5.400 1.00 0.00 C ATOM 941 CD GLN A 55 5.924 -0.465 5.994 1.00 0.00 C ATOM 942 OE1 GLN A 55 6.140 0.350 6.868 1.00 0.00 O ATOM 943 NE2 GLN A 55 6.893 -1.219 5.550 1.00 0.00 N ATOM 0 H GLN A 55 2.693 -0.752 8.858 1.00 0.00 H new ATOM 0 HA GLN A 55 3.242 1.031 6.799 1.00 0.00 H new ATOM 0 HB2 GLN A 55 4.096 -1.433 7.359 1.00 0.00 H new ATOM 0 HB3 GLN A 55 2.929 -1.886 6.133 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.535 -1.351 4.593 1.00 0.00 H new ATOM 0 HG3 GLN A 55 4.193 0.326 4.967 1.00 0.00 H new ATOM 0 HE21 GLN A 55 6.711 -1.903 4.816 1.00 0.00 H new ATOM 0 HE22 GLN A 55 7.832 -1.124 5.937 1.00 0.00 H new ATOM 952 N VAL A 56 0.407 -0.581 6.302 1.00 0.00 N ATOM 953 CA VAL A 56 -0.826 -0.513 5.471 1.00 0.00 C ATOM 954 C VAL A 56 -1.280 0.945 5.448 1.00 0.00 C ATOM 955 O VAL A 56 -1.382 1.560 4.407 1.00 0.00 O ATOM 956 CB VAL A 56 -1.939 -1.382 6.094 1.00 0.00 C ATOM 957 CG1 VAL A 56 -3.294 -0.991 5.513 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.709 -2.864 5.818 1.00 0.00 C ATOM 0 H VAL A 56 0.379 -1.246 7.075 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.624 -0.881 4.465 1.00 0.00 H new ATOM 0 HB VAL A 56 -1.921 -1.212 7.171 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -4.073 -1.610 5.959 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.494 0.058 5.731 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -3.284 -1.142 4.434 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.511 -3.447 6.271 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -1.698 -3.036 4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.753 -3.169 6.244 1.00 0.00 H new ATOM 968 N LYS A 57 -1.535 1.504 6.598 1.00 0.00 N ATOM 969 CA LYS A 57 -1.973 2.921 6.668 1.00 0.00 C ATOM 970 C LYS A 57 -0.912 3.813 6.036 1.00 0.00 C ATOM 971 O LYS A 57 -1.202 4.629 5.185 1.00 0.00 O ATOM 972 CB LYS A 57 -2.148 3.305 8.136 1.00 0.00 C ATOM 973 CG LYS A 57 -3.253 4.356 8.290 1.00 0.00 C ATOM 974 CD LYS A 57 -3.857 4.258 9.693 1.00 0.00 C ATOM 975 CE LYS A 57 -2.746 3.997 10.713 1.00 0.00 C ATOM 976 NZ LYS A 57 -3.199 4.442 12.060 1.00 0.00 N ATOM 0 H LYS A 57 -1.457 1.033 7.499 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.914 3.047 6.132 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.396 2.420 8.722 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.210 3.695 8.530 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.846 5.354 8.126 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.026 4.200 7.538 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.381 5.181 9.940 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.593 3.455 9.728 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.497 2.936 10.733 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.841 4.532 10.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.446 4.266 12.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.416 5.459 12.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.052 3.913 12.332 1.00 0.00 H new ATOM 990 N ILE A 58 0.318 3.671 6.446 1.00 0.00 N ATOM 991 CA ILE A 58 1.379 4.524 5.860 1.00 0.00 C ATOM 992 C ILE A 58 1.274 4.444 4.338 1.00 0.00 C ATOM 993 O ILE A 58 1.594 5.386 3.639 1.00 0.00 O ATOM 994 CB ILE A 58 2.767 4.053 6.311 1.00 0.00 C ATOM 995 CG1 ILE A 58 2.794 3.810 7.829 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.800 5.125 5.957 1.00 0.00 C ATOM 997 CD1 ILE A 58 1.863 4.786 8.561 1.00 0.00 C ATOM 0 H ILE A 58 0.629 3.007 7.155 1.00 0.00 H new ATOM 0 HA ILE A 58 1.247 5.552 6.197 1.00 0.00 H new ATOM 0 HB ILE A 58 3.001 3.118 5.803 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.491 2.785 8.042 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.812 3.925 8.201 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.789 4.796 6.275 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.801 5.288 4.879 1.00 0.00 H new ATOM 0 HG23 ILE A 58 3.547 6.056 6.464 1.00 0.00 H new ATOM 0 HD11 ILE A 58 1.902 4.591 9.633 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.183 5.810 8.366 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.842 4.651 8.205 1.00 0.00 H new ATOM 1009 N TRP A 59 0.808 3.339 3.810 1.00 0.00 N ATOM 1010 CA TRP A 59 0.673 3.246 2.331 1.00 0.00 C ATOM 1011 C TRP A 59 -0.543 4.069 1.903 1.00 0.00 C ATOM 1012 O TRP A 59 -0.493 4.817 0.947 1.00 0.00 O ATOM 1013 CB TRP A 59 0.486 1.789 1.904 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.071 1.758 0.516 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.663 1.644 -0.613 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.462 1.849 0.094 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.189 1.658 -1.703 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.510 1.782 -1.318 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.675 1.979 0.793 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.718 1.846 -2.012 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -3.893 2.042 0.099 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -3.917 1.977 -1.301 1.00 0.00 C ATOM 0 H TRP A 59 0.520 2.512 4.333 1.00 0.00 H new ATOM 0 HA TRP A 59 1.576 3.630 1.856 1.00 0.00 H new ATOM 0 HB2 TRP A 59 1.439 1.261 1.940 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.188 1.278 2.592 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.739 1.556 -0.657 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.120 1.586 -2.672 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -2.669 2.031 1.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.729 1.795 -3.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -4.818 2.141 0.647 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.857 2.028 -1.830 1.00 0.00 H new ATOM 1033 N PHE A 60 -1.634 3.945 2.613 1.00 0.00 N ATOM 1034 CA PHE A 60 -2.849 4.734 2.251 1.00 0.00 C ATOM 1035 C PHE A 60 -2.444 6.193 2.032 1.00 0.00 C ATOM 1036 O PHE A 60 -2.824 6.816 1.060 1.00 0.00 O ATOM 1037 CB PHE A 60 -3.872 4.663 3.389 1.00 0.00 C ATOM 1038 CG PHE A 60 -4.794 3.486 3.173 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.395 2.207 3.573 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.044 3.670 2.570 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.240 1.112 3.373 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -6.892 2.575 2.370 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.490 1.295 2.771 1.00 0.00 C ATOM 0 H PHE A 60 -1.736 3.335 3.424 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.292 4.325 1.343 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.359 4.565 4.346 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -4.449 5.587 3.430 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.431 2.065 4.038 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.354 4.657 2.259 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -4.929 0.125 3.683 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -7.857 2.717 1.906 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.144 0.450 2.616 1.00 0.00 H new ATOM 1053 N GLN A 61 -1.672 6.741 2.932 1.00 0.00 N ATOM 1054 CA GLN A 61 -1.237 8.157 2.783 1.00 0.00 C ATOM 1055 C GLN A 61 -0.743 8.393 1.355 1.00 0.00 C ATOM 1056 O GLN A 61 -1.027 9.408 0.749 1.00 0.00 O ATOM 1057 CB GLN A 61 -0.102 8.442 3.770 1.00 0.00 C ATOM 1058 CG GLN A 61 0.370 9.889 3.610 1.00 0.00 C ATOM 1059 CD GLN A 61 1.891 9.917 3.444 1.00 0.00 C ATOM 1060 OE1 GLN A 61 2.393 10.263 2.392 1.00 0.00 O ATOM 1061 NE2 GLN A 61 2.651 9.564 4.443 1.00 0.00 N ATOM 0 H GLN A 61 -1.324 6.267 3.765 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.077 8.821 2.988 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.444 8.272 4.791 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.727 7.757 3.593 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -0.109 10.345 2.743 1.00 0.00 H new ATOM 0 HG3 GLN A 61 0.078 10.476 4.481 1.00 0.00 H new ATOM 0 HE21 GLN A 61 2.231 9.274 5.326 1.00 0.00 H new ATOM 0 HE22 GLN A 61 3.666 9.578 4.342 1.00 0.00 H new ATOM 1070 N ASN A 62 -0.002 7.465 0.813 1.00 0.00 N ATOM 1071 CA ASN A 62 0.514 7.638 -0.575 1.00 0.00 C ATOM 1072 C ASN A 62 -0.659 7.719 -1.556 1.00 0.00 C ATOM 1073 O ASN A 62 -0.771 8.654 -2.322 1.00 0.00 O ATOM 1074 CB ASN A 62 1.406 6.451 -0.938 1.00 0.00 C ATOM 1075 CG ASN A 62 2.567 6.937 -1.808 1.00 0.00 C ATOM 1076 OD1 ASN A 62 3.537 7.469 -1.305 1.00 0.00 O ATOM 1077 ND2 ASN A 62 2.507 6.778 -3.102 1.00 0.00 N ATOM 0 H ASN A 62 0.268 6.595 1.271 1.00 0.00 H new ATOM 0 HA ASN A 62 1.094 8.559 -0.633 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.788 5.978 -0.033 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.828 5.697 -1.472 1.00 0.00 H new ATOM 0 HD21 ASN A 62 3.274 7.100 -3.692 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.693 6.331 -3.524 1.00 0.00 H new ATOM 1084 N HIS A 63 -1.533 6.749 -1.542 1.00 0.00 N ATOM 1085 CA HIS A 63 -2.692 6.784 -2.479 1.00 0.00 C ATOM 1086 C HIS A 63 -3.720 7.798 -1.978 1.00 0.00 C ATOM 1087 O HIS A 63 -4.215 8.613 -2.731 1.00 0.00 O ATOM 1088 CB HIS A 63 -3.338 5.397 -2.557 1.00 0.00 C ATOM 1089 CG HIS A 63 -3.010 4.766 -3.883 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -1.934 4.907 -4.723 1.00 0.00 N flip ATOM 1091 CD2 HIS A 63 -3.855 3.858 -4.499 1.00 0.00 C flip ATOM 1092 CE1 HIS A 63 -2.106 4.100 -5.845 1.00 0.00 C flip ATOM 1093 NE2 HIS A 63 -3.280 3.490 -5.658 1.00 0.00 N flip ATOM 0 H HIS A 63 -1.495 5.937 -0.925 1.00 0.00 H new ATOM 0 HA HIS A 63 -2.345 7.075 -3.471 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -2.975 4.769 -1.743 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -4.418 5.480 -2.439 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -4.803 3.509 -4.118 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -1.435 3.991 -6.685 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -3.690 2.826 -6.314 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.043 7.760 -0.712 1.00 0.00 N ATOM 1102 CA ARG A 64 -5.034 8.733 -0.172 1.00 0.00 C ATOM 1103 C ARG A 64 -4.828 10.076 -0.871 1.00 0.00 C ATOM 1104 O ARG A 64 -5.765 10.713 -1.304 1.00 0.00 O ATOM 1105 CB ARG A 64 -4.821 8.896 1.336 1.00 0.00 C ATOM 1106 CG ARG A 64 -5.690 10.042 1.861 1.00 0.00 C ATOM 1107 CD ARG A 64 -7.147 9.813 1.450 1.00 0.00 C ATOM 1108 NE ARG A 64 -8.050 10.476 2.433 1.00 0.00 N ATOM 1109 CZ ARG A 64 -9.303 10.683 2.131 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -9.764 10.311 0.967 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -10.096 11.262 2.991 1.00 0.00 N ATOM 0 H ARG A 64 -3.665 7.100 -0.032 1.00 0.00 H new ATOM 0 HA ARG A 64 -6.048 8.374 -0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -5.075 7.969 1.851 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -3.771 9.099 1.544 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -5.613 10.102 2.947 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -5.335 10.993 1.463 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -7.322 10.214 0.452 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.360 8.745 1.407 1.00 0.00 H new ATOM 0 HE ARG A 64 -7.689 10.768 3.341 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -9.145 9.859 0.294 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -10.743 10.473 0.731 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -9.737 11.553 3.900 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -11.075 11.423 2.754 1.00 0.00 H new ATOM 1125 N TYR A 65 -3.600 10.507 -0.976 1.00 0.00 N ATOM 1126 CA TYR A 65 -3.306 11.810 -1.648 1.00 0.00 C ATOM 1127 C TYR A 65 -3.512 11.697 -3.168 1.00 0.00 C ATOM 1128 O TYR A 65 -4.109 12.561 -3.780 1.00 0.00 O ATOM 1129 CB TYR A 65 -1.852 12.198 -1.366 1.00 0.00 C ATOM 1130 CG TYR A 65 -1.753 13.690 -1.154 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -1.919 14.228 0.128 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -1.492 14.534 -2.239 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -1.823 15.611 0.324 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -1.395 15.918 -2.043 1.00 0.00 C ATOM 1135 CZ TYR A 65 -1.561 16.456 -0.762 1.00 0.00 C ATOM 1136 OH TYR A 65 -1.465 17.819 -0.568 1.00 0.00 O ATOM 0 H TYR A 65 -2.781 10.011 -0.624 1.00 0.00 H new ATOM 0 HA TYR A 65 -3.985 12.569 -1.259 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.490 11.671 -0.483 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.217 11.897 -2.199 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -2.121 13.576 0.965 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -1.365 14.119 -3.228 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -1.951 16.026 1.313 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -1.192 16.569 -2.880 1.00 0.00 H new ATOM 0 HH TYR A 65 -1.279 18.259 -1.424 1.00 0.00 H new ATOM 1146 N LYS A 66 -3.012 10.660 -3.794 1.00 0.00 N ATOM 1147 CA LYS A 66 -3.182 10.533 -5.269 1.00 0.00 C ATOM 1148 C LYS A 66 -4.584 10.015 -5.597 1.00 0.00 C ATOM 1149 O LYS A 66 -5.239 10.516 -6.489 1.00 0.00 O ATOM 1150 CB LYS A 66 -2.136 9.564 -5.823 1.00 0.00 C ATOM 1151 CG LYS A 66 -0.817 10.308 -6.029 1.00 0.00 C ATOM 1152 CD LYS A 66 0.321 9.301 -6.191 1.00 0.00 C ATOM 1153 CE LYS A 66 0.045 8.409 -7.402 1.00 0.00 C ATOM 1154 NZ LYS A 66 -0.285 9.260 -8.578 1.00 0.00 N ATOM 0 H LYS A 66 -2.497 9.901 -3.348 1.00 0.00 H new ATOM 0 HA LYS A 66 -3.051 11.514 -5.726 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.993 8.732 -5.134 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -2.479 9.141 -6.767 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.881 10.944 -6.912 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.620 10.961 -5.179 1.00 0.00 H new ATOM 0 HD2 LYS A 66 1.268 9.825 -6.320 1.00 0.00 H new ATOM 0 HD3 LYS A 66 0.413 8.693 -5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 66 0.917 7.792 -7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -0.781 7.730 -7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -0.125 8.720 -9.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -1.282 9.550 -8.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 0.322 10.105 -8.577 1.00 0.00 H new ATOM 1168 N THR A 67 -5.056 9.022 -4.893 1.00 0.00 N ATOM 1169 CA THR A 67 -6.420 8.502 -5.187 1.00 0.00 C ATOM 1170 C THR A 67 -7.353 9.691 -5.415 1.00 0.00 C ATOM 1171 O THR A 67 -8.440 9.558 -5.939 1.00 0.00 O ATOM 1172 CB THR A 67 -6.925 7.668 -4.006 1.00 0.00 C ATOM 1173 OG1 THR A 67 -6.413 8.204 -2.794 1.00 0.00 O ATOM 1174 CG2 THR A 67 -6.458 6.219 -4.163 1.00 0.00 C ATOM 0 H THR A 67 -4.561 8.553 -4.134 1.00 0.00 H new ATOM 0 HA THR A 67 -6.394 7.871 -6.075 1.00 0.00 H new ATOM 0 HB THR A 67 -8.014 7.695 -3.983 1.00 0.00 H new ATOM 0 HG1 THR A 67 -5.625 8.754 -2.987 1.00 0.00 H new ATOM 0 HG21 THR A 67 -6.818 5.627 -3.322 1.00 0.00 H new ATOM 0 HG22 THR A 67 -6.854 5.808 -5.092 1.00 0.00 H new ATOM 0 HG23 THR A 67 -5.369 6.188 -4.188 1.00 0.00 H new