USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=14 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 34 GLN : amide:sc= -5.06! C(o=-5.1!,f=-8.8!) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 20 THR OG1 : rot -130:sc= -8.26! USER MOD Set 2.2: A 23 GLN : amide:sc= -13.4! C(o=-22!,f=-31!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -177:sc= -1.53! USER MOD Single : A 25 TYR OH : rot 180:sc= -0.284 USER MOD Single : A 33 GLN : amide:sc= -2.14! K(o=-2.1!,f=-0.62) USER MOD Single : A 38 SER OG : rot 180:sc= 0.0306 USER MOD Single : A 44 HIS : no HE2:sc= -1.24 X(o=-1.2,f=-0.86) USER MOD Single : A 46 THR OG1 : rot 85:sc= -6.81! USER MOD Single : A 47 SER OG : rot -103:sc= -1.33! USER MOD Single : A 52 THR OG1 : rot 180:sc= -1.5 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.521 X(o=-0.52,f=-0.49) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -5.02! C(o=-5!,f=-3.2!) USER MOD Single : A 62 ASN : amide:sc= -0.0273 K(o=-0.027,f=-0.79) USER MOD Single : A 63 HIS : no HE2:sc= 0.77 K(o=0.77,f=-4.8!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -104:sc= -3.03! (180deg=-5.76!) USER MOD Single : A 67 THR OG1 : rot -12:sc= -3.12! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 5.624 -2.338 -4.426 1.00 0.00 N ATOM 306 CA PHE A 19 4.943 -3.453 -3.708 1.00 0.00 C ATOM 307 C PHE A 19 4.353 -4.438 -4.719 1.00 0.00 C ATOM 308 O PHE A 19 3.685 -4.050 -5.656 1.00 0.00 O ATOM 309 CB PHE A 19 3.800 -2.892 -2.859 1.00 0.00 C ATOM 310 CG PHE A 19 4.342 -2.047 -1.732 1.00 0.00 C ATOM 311 CD1 PHE A 19 5.277 -2.579 -0.835 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.895 -0.728 -1.581 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.767 -1.789 0.214 1.00 0.00 C ATOM 314 CE2 PHE A 19 4.386 0.062 -0.532 1.00 0.00 C ATOM 315 CZ PHE A 19 5.322 -0.469 0.364 1.00 0.00 C ATOM 0 HA PHE A 19 5.671 -3.960 -3.075 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.136 -2.294 -3.483 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.205 -3.710 -2.454 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.620 -3.596 -0.951 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.173 -0.320 -2.272 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.488 -2.198 0.907 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.043 1.079 -0.415 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.701 0.140 1.172 1.00 0.00 H new ATOM 325 N THR A 20 4.569 -5.710 -4.517 1.00 0.00 N ATOM 326 CA THR A 20 3.985 -6.722 -5.447 1.00 0.00 C ATOM 327 C THR A 20 2.600 -6.222 -5.908 1.00 0.00 C ATOM 328 O THR A 20 1.665 -6.274 -5.135 1.00 0.00 O ATOM 329 CB THR A 20 3.826 -8.034 -4.691 1.00 0.00 C ATOM 330 OG1 THR A 20 3.530 -7.761 -3.333 1.00 0.00 O ATOM 331 CG2 THR A 20 5.125 -8.835 -4.779 1.00 0.00 C ATOM 0 H THR A 20 5.123 -6.092 -3.751 1.00 0.00 H new ATOM 0 HA THR A 20 4.630 -6.870 -6.313 1.00 0.00 H new ATOM 0 HB THR A 20 3.014 -8.612 -5.132 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.130 -8.279 -2.757 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.011 -9.774 -4.238 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.353 -9.044 -5.824 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.938 -8.259 -4.338 1.00 0.00 H new ATOM 339 N LYS A 21 2.441 -5.722 -7.137 1.00 0.00 N ATOM 340 CA LYS A 21 1.097 -5.227 -7.567 1.00 0.00 C ATOM 341 C LYS A 21 0.039 -5.975 -6.775 1.00 0.00 C ATOM 342 O LYS A 21 -0.895 -5.399 -6.260 1.00 0.00 O ATOM 343 CB LYS A 21 0.905 -5.494 -9.062 1.00 0.00 C ATOM 344 CG LYS A 21 -0.245 -4.637 -9.591 1.00 0.00 C ATOM 345 CD LYS A 21 0.291 -3.271 -10.020 1.00 0.00 C ATOM 346 CE LYS A 21 -0.864 -2.274 -10.116 1.00 0.00 C ATOM 347 NZ LYS A 21 -1.016 -1.562 -8.816 1.00 0.00 N ATOM 0 H LYS A 21 3.180 -5.643 -7.836 1.00 0.00 H new ATOM 0 HA LYS A 21 1.015 -4.155 -7.387 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.823 -5.264 -9.604 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.692 -6.550 -9.229 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.723 -5.133 -10.435 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.006 -4.515 -8.820 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.031 -2.918 -9.302 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.795 -3.353 -10.983 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.674 -1.557 -10.915 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.788 -2.795 -10.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.802 -0.884 -8.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.216 -2.252 -8.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.137 -1.053 -8.594 1.00 0.00 H new ATOM 361 N ALA A 22 0.222 -7.255 -6.634 1.00 0.00 N ATOM 362 CA ALA A 22 -0.722 -8.070 -5.832 1.00 0.00 C ATOM 363 C ALA A 22 -0.979 -7.338 -4.519 1.00 0.00 C ATOM 364 O ALA A 22 -2.043 -6.802 -4.283 1.00 0.00 O ATOM 365 CB ALA A 22 -0.049 -9.409 -5.542 1.00 0.00 C ATOM 0 H ALA A 22 0.996 -7.776 -7.046 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.663 -8.228 -6.360 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.720 -10.033 -4.952 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.181 -9.911 -6.481 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.873 -9.240 -4.985 1.00 0.00 H new ATOM 371 N GLN A 23 0.013 -7.281 -3.678 1.00 0.00 N ATOM 372 CA GLN A 23 -0.135 -6.546 -2.398 1.00 0.00 C ATOM 373 C GLN A 23 -0.956 -5.308 -2.691 1.00 0.00 C ATOM 374 O GLN A 23 -2.169 -5.313 -2.623 1.00 0.00 O ATOM 375 CB GLN A 23 1.247 -6.096 -1.933 1.00 0.00 C ATOM 376 CG GLN A 23 2.003 -7.255 -1.260 1.00 0.00 C ATOM 377 CD GLN A 23 1.669 -8.595 -1.932 1.00 0.00 C ATOM 378 OE1 GLN A 23 1.589 -8.690 -3.139 1.00 0.00 O ATOM 379 NE2 GLN A 23 1.482 -9.651 -1.187 1.00 0.00 N ATOM 0 H GLN A 23 0.924 -7.715 -3.825 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.604 -7.170 -1.637 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.820 -5.728 -2.784 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.148 -5.266 -1.233 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.076 -7.074 -1.315 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.741 -7.299 -0.203 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.548 -9.577 -0.172 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.270 -10.550 -1.620 1.00 0.00 H new ATOM 388 N THR A 24 -0.281 -4.258 -3.050 1.00 0.00 N ATOM 389 CA THR A 24 -0.965 -2.995 -3.395 1.00 0.00 C ATOM 390 C THR A 24 -2.357 -3.300 -3.956 1.00 0.00 C ATOM 391 O THR A 24 -3.324 -2.653 -3.605 1.00 0.00 O ATOM 392 CB THR A 24 -0.128 -2.274 -4.439 1.00 0.00 C ATOM 393 OG1 THR A 24 1.073 -1.817 -3.839 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.907 -1.082 -4.983 1.00 0.00 C ATOM 0 H THR A 24 0.736 -4.225 -3.119 1.00 0.00 H new ATOM 0 HA THR A 24 -1.078 -2.369 -2.510 1.00 0.00 H new ATOM 0 HB THR A 24 0.105 -2.957 -5.256 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.595 -1.311 -4.496 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.306 -0.566 -5.732 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.834 -1.430 -5.439 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.139 -0.396 -4.168 1.00 0.00 H new ATOM 402 N TYR A 25 -2.490 -4.297 -4.803 1.00 0.00 N ATOM 403 CA TYR A 25 -3.840 -4.618 -5.323 1.00 0.00 C ATOM 404 C TYR A 25 -4.689 -5.001 -4.115 1.00 0.00 C ATOM 405 O TYR A 25 -5.511 -4.236 -3.653 1.00 0.00 O ATOM 406 CB TYR A 25 -3.764 -5.778 -6.326 1.00 0.00 C ATOM 407 CG TYR A 25 -4.835 -6.713 -6.109 1.00 0.00 C ATOM 408 CD1 TYR A 25 -6.097 -6.387 -6.525 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.547 -7.921 -5.542 1.00 0.00 C ATOM 410 CE1 TYR A 25 -7.108 -7.287 -6.363 1.00 0.00 C ATOM 411 CE2 TYR A 25 -5.543 -8.841 -5.378 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.849 -8.538 -5.787 1.00 0.00 C ATOM 413 OH TYR A 25 -7.864 -9.458 -5.625 1.00 0.00 O ATOM 0 H TYR A 25 -1.731 -4.887 -5.145 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.274 -3.768 -5.850 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.815 -5.389 -7.343 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.805 -6.287 -6.228 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.290 -5.426 -6.977 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.539 -8.147 -5.226 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.110 -7.036 -6.679 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.325 -9.801 -4.934 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.506 -10.271 -5.211 1.00 0.00 H new ATOM 423 N GLU A 26 -4.456 -6.160 -3.560 1.00 0.00 N ATOM 424 CA GLU A 26 -5.212 -6.546 -2.342 1.00 0.00 C ATOM 425 C GLU A 26 -5.254 -5.311 -1.459 1.00 0.00 C ATOM 426 O GLU A 26 -6.299 -4.805 -1.099 1.00 0.00 O ATOM 427 CB GLU A 26 -4.454 -7.648 -1.606 1.00 0.00 C ATOM 428 CG GLU A 26 -5.162 -8.987 -1.802 1.00 0.00 C ATOM 429 CD GLU A 26 -6.581 -8.901 -1.237 1.00 0.00 C ATOM 430 OE1 GLU A 26 -6.823 -8.021 -0.427 1.00 0.00 O ATOM 431 OE2 GLU A 26 -7.402 -9.716 -1.625 1.00 0.00 O ATOM 0 H GLU A 26 -3.781 -6.848 -3.896 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.211 -6.905 -2.590 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.432 -7.709 -1.979 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.392 -7.412 -0.544 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.196 -9.241 -2.861 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.607 -9.781 -1.301 1.00 0.00 H new ATOM 438 N LEU A 27 -4.094 -4.809 -1.148 1.00 0.00 N ATOM 439 CA LEU A 27 -3.985 -3.586 -0.331 1.00 0.00 C ATOM 440 C LEU A 27 -5.048 -2.595 -0.801 1.00 0.00 C ATOM 441 O LEU A 27 -5.713 -1.956 -0.010 1.00 0.00 O ATOM 442 CB LEU A 27 -2.594 -3.021 -0.563 1.00 0.00 C ATOM 443 CG LEU A 27 -1.891 -2.732 0.758 1.00 0.00 C ATOM 444 CD1 LEU A 27 -0.587 -1.998 0.464 1.00 0.00 C ATOM 445 CD2 LEU A 27 -2.781 -1.869 1.653 1.00 0.00 C ATOM 0 H LEU A 27 -3.201 -5.209 -1.435 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.137 -3.786 0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.004 -3.728 -1.145 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.664 -2.105 -1.149 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.685 -3.668 1.277 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.071 -1.784 1.400 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.048 -2.622 -0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.804 -1.063 -0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.267 -1.670 2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.997 -0.926 1.151 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.714 -2.395 1.854 1.00 0.00 H new ATOM 457 N GLU A 28 -5.221 -2.479 -2.091 1.00 0.00 N ATOM 458 CA GLU A 28 -6.251 -1.552 -2.631 1.00 0.00 C ATOM 459 C GLU A 28 -7.628 -2.164 -2.397 1.00 0.00 C ATOM 460 O GLU A 28 -8.553 -1.497 -1.974 1.00 0.00 O ATOM 461 CB GLU A 28 -6.027 -1.360 -4.132 1.00 0.00 C ATOM 462 CG GLU A 28 -5.202 -0.097 -4.368 1.00 0.00 C ATOM 463 CD GLU A 28 -6.020 1.129 -3.959 1.00 0.00 C ATOM 464 OE1 GLU A 28 -7.138 0.946 -3.505 1.00 0.00 O ATOM 465 OE2 GLU A 28 -5.518 2.231 -4.108 1.00 0.00 O ATOM 0 H GLU A 28 -4.689 -2.990 -2.795 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.182 -0.586 -2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.512 -2.226 -4.547 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.985 -1.282 -4.646 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.278 -0.140 -3.791 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.919 -0.025 -5.418 1.00 0.00 H new ATOM 472 N ARG A 29 -7.770 -3.435 -2.658 1.00 0.00 N ATOM 473 CA ARG A 29 -9.084 -4.094 -2.438 1.00 0.00 C ATOM 474 C ARG A 29 -9.618 -3.672 -1.067 1.00 0.00 C ATOM 475 O ARG A 29 -10.810 -3.568 -0.860 1.00 0.00 O ATOM 476 CB ARG A 29 -8.908 -5.614 -2.495 1.00 0.00 C ATOM 477 CG ARG A 29 -8.746 -6.057 -3.953 1.00 0.00 C ATOM 478 CD ARG A 29 -9.768 -7.150 -4.275 1.00 0.00 C ATOM 479 NE ARG A 29 -9.401 -8.401 -3.557 1.00 0.00 N ATOM 480 CZ ARG A 29 -10.268 -9.371 -3.451 1.00 0.00 C ATOM 481 NH1 ARG A 29 -11.454 -9.244 -3.981 1.00 0.00 N ATOM 482 NH2 ARG A 29 -9.949 -10.467 -2.819 1.00 0.00 N ATOM 0 H ARG A 29 -7.032 -4.043 -3.014 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.792 -3.796 -3.212 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.035 -5.911 -1.915 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.771 -6.107 -2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.886 -5.206 -4.620 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.735 -6.430 -4.120 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.766 -6.828 -3.979 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.797 -7.330 -5.350 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.472 -8.500 -3.148 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.702 -8.388 -4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.133 -10.001 -3.899 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.021 -10.567 -2.407 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.627 -11.224 -2.737 1.00 0.00 H new ATOM 496 N ARG A 30 -8.741 -3.403 -0.135 1.00 0.00 N ATOM 497 CA ARG A 30 -9.204 -2.958 1.211 1.00 0.00 C ATOM 498 C ARG A 30 -9.795 -1.555 1.059 1.00 0.00 C ATOM 499 O ARG A 30 -10.843 -1.243 1.588 1.00 0.00 O ATOM 500 CB ARG A 30 -8.014 -2.905 2.184 1.00 0.00 C ATOM 501 CG ARG A 30 -8.322 -3.677 3.478 1.00 0.00 C ATOM 502 CD ARG A 30 -9.761 -3.407 3.933 1.00 0.00 C ATOM 503 NE ARG A 30 -10.629 -4.549 3.527 1.00 0.00 N ATOM 504 CZ ARG A 30 -11.807 -4.699 4.067 1.00 0.00 C ATOM 505 NH1 ARG A 30 -12.222 -3.860 4.976 1.00 0.00 N ATOM 506 NH2 ARG A 30 -12.572 -5.692 3.699 1.00 0.00 N ATOM 0 H ARG A 30 -7.730 -3.472 -0.247 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.946 -3.653 1.604 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.130 -3.328 1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.781 -1.867 2.423 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.180 -4.745 3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.625 -3.379 4.261 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.794 -3.277 5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.127 -2.481 3.489 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.301 -5.214 2.826 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.625 -3.085 5.265 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.143 -3.979 5.397 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.248 -6.350 2.990 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.493 -5.810 4.121 1.00 0.00 H new ATOM 520 N PHE A 31 -9.123 -0.713 0.317 1.00 0.00 N ATOM 521 CA PHE A 31 -9.626 0.671 0.098 1.00 0.00 C ATOM 522 C PHE A 31 -11.086 0.609 -0.357 1.00 0.00 C ATOM 523 O PHE A 31 -11.842 1.544 -0.189 1.00 0.00 O ATOM 524 CB PHE A 31 -8.770 1.342 -0.983 1.00 0.00 C ATOM 525 CG PHE A 31 -8.858 2.844 -0.857 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.035 3.516 -1.215 1.00 0.00 C ATOM 527 CD2 PHE A 31 -7.757 3.567 -0.386 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.108 4.910 -1.100 1.00 0.00 C ATOM 529 CE2 PHE A 31 -7.829 4.960 -0.272 1.00 0.00 C ATOM 530 CZ PHE A 31 -9.005 5.632 -0.628 1.00 0.00 C ATOM 0 H PHE A 31 -8.242 -0.929 -0.149 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.564 1.246 1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -7.733 1.021 -0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.110 1.032 -1.971 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -10.885 2.959 -1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.850 3.050 -0.110 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.015 5.428 -1.375 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.978 5.517 0.091 1.00 0.00 H new ATOM 0 HZ PHE A 31 -9.061 6.707 -0.539 1.00 0.00 H new ATOM 540 N ARG A 32 -11.489 -0.494 -0.929 1.00 0.00 N ATOM 541 CA ARG A 32 -12.899 -0.625 -1.391 1.00 0.00 C ATOM 542 C ARG A 32 -13.803 -0.917 -0.191 1.00 0.00 C ATOM 543 O ARG A 32 -14.486 -0.046 0.311 1.00 0.00 O ATOM 544 CB ARG A 32 -13.000 -1.773 -2.395 1.00 0.00 C ATOM 545 CG ARG A 32 -12.163 -1.443 -3.633 1.00 0.00 C ATOM 546 CD ARG A 32 -12.805 -2.079 -4.866 1.00 0.00 C ATOM 547 NE ARG A 32 -13.189 -3.485 -4.555 1.00 0.00 N ATOM 548 CZ ARG A 32 -14.018 -4.121 -5.336 1.00 0.00 C ATOM 549 NH1 ARG A 32 -14.521 -3.523 -6.380 1.00 0.00 N ATOM 550 NH2 ARG A 32 -14.345 -5.357 -5.068 1.00 0.00 N ATOM 0 H ARG A 32 -10.901 -1.310 -1.096 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.214 0.304 -1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.648 -2.699 -1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.040 -1.932 -2.678 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.095 -0.363 -3.762 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.146 -1.814 -3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.684 -1.509 -5.167 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.108 -2.058 -5.704 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.804 -3.949 -3.732 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.266 -2.557 -6.587 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.169 -4.021 -6.990 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.952 -5.822 -4.250 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.993 -5.857 -5.677 1.00 0.00 H new ATOM 564 N GLN A 33 -13.810 -2.137 0.277 1.00 0.00 N ATOM 565 CA GLN A 33 -14.667 -2.479 1.447 1.00 0.00 C ATOM 566 C GLN A 33 -14.330 -1.542 2.607 1.00 0.00 C ATOM 567 O GLN A 33 -14.898 -1.631 3.678 1.00 0.00 O ATOM 568 CB GLN A 33 -14.405 -3.927 1.867 1.00 0.00 C ATOM 569 CG GLN A 33 -14.369 -4.819 0.625 1.00 0.00 C ATOM 570 CD GLN A 33 -15.660 -4.633 -0.173 1.00 0.00 C ATOM 571 OE1 GLN A 33 -15.675 -4.804 -1.376 1.00 0.00 O ATOM 572 NE2 GLN A 33 -16.753 -4.286 0.450 1.00 0.00 N ATOM 0 H GLN A 33 -13.260 -2.909 -0.100 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.717 -2.366 1.178 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.459 -3.996 2.405 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -15.185 -4.266 2.549 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.507 -4.566 0.007 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -14.256 -5.863 0.917 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -16.741 -4.142 1.460 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -17.619 -4.158 -0.073 1.00 0.00 H new ATOM 581 N GLN A 34 -13.410 -0.642 2.399 1.00 0.00 N ATOM 582 CA GLN A 34 -13.027 0.307 3.481 1.00 0.00 C ATOM 583 C GLN A 34 -12.395 1.553 2.857 1.00 0.00 C ATOM 584 O GLN A 34 -11.538 1.463 2.001 1.00 0.00 O ATOM 585 CB GLN A 34 -12.005 -0.354 4.400 1.00 0.00 C ATOM 586 CG GLN A 34 -12.231 0.097 5.845 1.00 0.00 C ATOM 587 CD GLN A 34 -13.441 -0.638 6.424 1.00 0.00 C ATOM 588 OE1 GLN A 34 -13.857 -1.654 5.902 1.00 0.00 O ATOM 589 NE2 GLN A 34 -14.029 -0.164 7.489 1.00 0.00 N ATOM 0 H GLN A 34 -12.904 -0.522 1.521 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.914 0.582 4.052 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.090 -1.439 4.331 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.996 -0.093 4.082 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.345 -0.110 6.445 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.395 1.174 5.880 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.680 0.688 7.927 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.837 -0.646 7.883 1.00 0.00 H new ATOM 598 N ARG A 35 -12.810 2.711 3.277 1.00 0.00 N ATOM 599 CA ARG A 35 -12.240 3.959 2.712 1.00 0.00 C ATOM 600 C ARG A 35 -11.430 4.674 3.804 1.00 0.00 C ATOM 601 O ARG A 35 -10.763 5.659 3.558 1.00 0.00 O ATOM 602 CB ARG A 35 -13.408 4.834 2.227 1.00 0.00 C ATOM 603 CG ARG A 35 -13.459 6.153 3.000 1.00 0.00 C ATOM 604 CD ARG A 35 -14.580 7.027 2.441 1.00 0.00 C ATOM 605 NE ARG A 35 -14.342 8.445 2.830 1.00 0.00 N ATOM 606 CZ ARG A 35 -14.989 9.404 2.227 1.00 0.00 C ATOM 607 NH1 ARG A 35 -15.843 9.121 1.283 1.00 0.00 N ATOM 608 NH2 ARG A 35 -14.782 10.646 2.569 1.00 0.00 N ATOM 0 H ARG A 35 -13.524 2.847 3.992 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.575 3.750 1.874 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -13.298 5.036 1.162 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.348 4.297 2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -13.628 5.960 4.059 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -12.504 6.672 2.919 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.619 6.938 1.355 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -15.544 6.690 2.823 1.00 0.00 H new ATOM 0 HE ARG A 35 -13.673 8.666 3.568 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.005 8.150 1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -16.349 9.871 0.811 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -14.114 10.867 3.308 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.288 11.396 2.098 1.00 0.00 H new ATOM 622 N TYR A 36 -11.503 4.191 5.013 1.00 0.00 N ATOM 623 CA TYR A 36 -10.770 4.854 6.129 1.00 0.00 C ATOM 624 C TYR A 36 -10.119 3.811 7.033 1.00 0.00 C ATOM 625 O TYR A 36 -10.193 3.905 8.242 1.00 0.00 O ATOM 626 CB TYR A 36 -11.770 5.659 6.954 1.00 0.00 C ATOM 627 CG TYR A 36 -12.844 4.739 7.454 1.00 0.00 C ATOM 628 CD1 TYR A 36 -13.683 4.138 6.536 1.00 0.00 C ATOM 629 CD2 TYR A 36 -13.000 4.490 8.820 1.00 0.00 C ATOM 630 CE1 TYR A 36 -14.696 3.275 6.958 1.00 0.00 C ATOM 631 CE2 TYR A 36 -14.013 3.625 9.258 1.00 0.00 C ATOM 632 CZ TYR A 36 -14.863 3.017 8.325 1.00 0.00 C ATOM 633 OH TYR A 36 -15.862 2.165 8.750 1.00 0.00 O ATOM 0 H TYR A 36 -12.039 3.365 5.277 1.00 0.00 H new ATOM 0 HA TYR A 36 -9.995 5.500 5.716 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -11.266 6.140 7.792 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -12.206 6.452 6.347 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -13.554 4.337 5.482 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -12.343 4.962 9.536 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -15.348 2.808 6.234 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -14.138 3.428 10.313 1.00 0.00 H new ATOM 0 HH TYR A 36 -15.839 2.095 9.727 1.00 0.00 H new ATOM 643 N LEU A 37 -9.491 2.825 6.457 1.00 0.00 N ATOM 644 CA LEU A 37 -8.825 1.764 7.279 1.00 0.00 C ATOM 645 C LEU A 37 -8.475 2.318 8.657 1.00 0.00 C ATOM 646 O LEU A 37 -7.795 3.318 8.781 1.00 0.00 O ATOM 647 CB LEU A 37 -7.531 1.313 6.596 1.00 0.00 C ATOM 648 CG LEU A 37 -7.695 -0.109 6.057 1.00 0.00 C ATOM 649 CD1 LEU A 37 -8.802 -0.128 5.019 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.386 -0.561 5.407 1.00 0.00 C ATOM 0 H LEU A 37 -9.407 2.703 5.448 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.509 0.921 7.378 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.283 1.994 5.781 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.704 1.349 7.305 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.948 -0.782 6.876 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.921 -1.140 4.633 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.736 0.198 5.477 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.545 0.545 4.201 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.502 -1.574 5.022 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.136 0.112 4.587 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.587 -0.543 6.148 1.00 0.00 H new ATOM 662 N SER A 38 -8.917 1.671 9.691 1.00 0.00 N ATOM 663 CA SER A 38 -8.599 2.139 11.047 1.00 0.00 C ATOM 664 C SER A 38 -7.484 1.264 11.586 1.00 0.00 C ATOM 665 O SER A 38 -6.593 0.859 10.871 1.00 0.00 O ATOM 666 CB SER A 38 -9.837 2.013 11.930 1.00 0.00 C ATOM 667 OG SER A 38 -9.732 2.918 13.022 1.00 0.00 O ATOM 0 H SER A 38 -9.491 0.829 9.647 1.00 0.00 H new ATOM 0 HA SER A 38 -8.287 3.183 11.035 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.734 2.228 11.350 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.933 0.991 12.298 1.00 0.00 H new ATOM 0 HG SER A 38 -10.527 2.840 13.589 1.00 0.00 H new ATOM 673 N ALA A 39 -7.536 0.962 12.831 1.00 0.00 N ATOM 674 CA ALA A 39 -6.490 0.097 13.429 1.00 0.00 C ATOM 675 C ALA A 39 -6.884 -1.379 13.258 1.00 0.00 C ATOM 676 O ALA A 39 -6.032 -2.242 13.183 1.00 0.00 O ATOM 677 CB ALA A 39 -6.322 0.446 14.909 1.00 0.00 C ATOM 0 H ALA A 39 -8.261 1.275 13.476 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.539 0.263 12.923 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.553 -0.190 15.348 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.027 1.491 15.005 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.266 0.286 15.430 1.00 0.00 H new ATOM 683 N PRO A 40 -8.175 -1.618 13.209 1.00 0.00 N ATOM 684 CA PRO A 40 -8.641 -3.010 13.054 1.00 0.00 C ATOM 685 C PRO A 40 -9.041 -3.377 11.619 1.00 0.00 C ATOM 686 O PRO A 40 -9.304 -4.529 11.332 1.00 0.00 O ATOM 687 CB PRO A 40 -9.828 -3.178 13.966 1.00 0.00 C ATOM 688 CG PRO A 40 -10.055 -1.831 14.585 1.00 0.00 C ATOM 689 CD PRO A 40 -8.838 -0.966 14.339 1.00 0.00 C ATOM 0 HA PRO A 40 -7.816 -3.676 13.307 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.706 -3.507 13.410 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.633 -3.932 14.729 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.942 -1.364 14.157 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -10.234 -1.934 15.655 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -9.117 0.061 14.102 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.191 -0.926 15.215 1.00 0.00 H new ATOM 697 N GLU A 41 -9.098 -2.441 10.708 1.00 0.00 N ATOM 698 CA GLU A 41 -9.490 -2.808 9.324 1.00 0.00 C ATOM 699 C GLU A 41 -8.245 -3.216 8.581 1.00 0.00 C ATOM 700 O GLU A 41 -8.244 -4.083 7.729 1.00 0.00 O ATOM 701 CB GLU A 41 -10.102 -1.597 8.625 1.00 0.00 C ATOM 702 CG GLU A 41 -11.618 -1.711 8.618 1.00 0.00 C ATOM 703 CD GLU A 41 -12.104 -2.231 9.972 1.00 0.00 C ATOM 704 OE1 GLU A 41 -12.220 -1.429 10.884 1.00 0.00 O ATOM 705 OE2 GLU A 41 -12.351 -3.422 10.074 1.00 0.00 O ATOM 0 H GLU A 41 -8.893 -1.454 10.863 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.217 -3.620 9.344 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.800 -0.682 9.135 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.729 -1.530 7.603 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.064 -0.738 8.410 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.938 -2.385 7.823 1.00 0.00 H new ATOM 712 N ARG A 42 -7.193 -2.535 8.879 1.00 0.00 N ATOM 713 CA ARG A 42 -5.924 -2.779 8.193 1.00 0.00 C ATOM 714 C ARG A 42 -5.118 -3.894 8.882 1.00 0.00 C ATOM 715 O ARG A 42 -4.145 -4.386 8.346 1.00 0.00 O ATOM 716 CB ARG A 42 -5.216 -1.444 8.124 1.00 0.00 C ATOM 717 CG ARG A 42 -4.687 -1.026 9.473 1.00 0.00 C ATOM 718 CD ARG A 42 -3.173 -1.067 9.475 1.00 0.00 C ATOM 719 NE ARG A 42 -2.681 -1.208 10.878 1.00 0.00 N ATOM 720 CZ ARG A 42 -3.104 -0.414 11.825 1.00 0.00 C ATOM 721 NH1 ARG A 42 -3.825 0.633 11.534 1.00 0.00 N ATOM 722 NH2 ARG A 42 -2.757 -0.638 13.064 1.00 0.00 N ATOM 0 H ARG A 42 -7.163 -1.802 9.588 1.00 0.00 H new ATOM 0 HA ARG A 42 -6.069 -3.156 7.181 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.393 -1.505 7.412 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -5.904 -0.685 7.751 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.031 -0.020 9.711 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.077 -1.688 10.246 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.820 -1.902 8.869 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.773 -0.157 9.028 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.003 -1.937 11.101 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.061 0.835 10.563 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.153 1.249 12.278 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.157 -1.431 13.290 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.086 -0.020 13.805 1.00 0.00 H new ATOM 736 N GLU A 43 -5.563 -4.349 10.023 1.00 0.00 N ATOM 737 CA GLU A 43 -4.877 -5.494 10.700 1.00 0.00 C ATOM 738 C GLU A 43 -5.450 -6.769 10.081 1.00 0.00 C ATOM 739 O GLU A 43 -4.948 -7.859 10.274 1.00 0.00 O ATOM 740 CB GLU A 43 -5.180 -5.463 12.189 1.00 0.00 C ATOM 741 CG GLU A 43 -4.106 -4.635 12.880 1.00 0.00 C ATOM 742 CD GLU A 43 -2.948 -5.540 13.304 1.00 0.00 C ATOM 743 OE1 GLU A 43 -3.027 -6.730 13.046 1.00 0.00 O ATOM 744 OE2 GLU A 43 -2.002 -5.028 13.880 1.00 0.00 O ATOM 0 H GLU A 43 -6.374 -3.978 10.518 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.796 -5.443 10.572 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.165 -5.031 12.367 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.198 -6.475 12.594 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.744 -3.857 12.207 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.525 -4.133 13.752 1.00 0.00 H new ATOM 751 N HIS A 44 -6.489 -6.619 9.296 1.00 0.00 N ATOM 752 CA HIS A 44 -7.091 -7.788 8.605 1.00 0.00 C ATOM 753 C HIS A 44 -6.256 -8.029 7.354 1.00 0.00 C ATOM 754 O HIS A 44 -5.887 -9.140 7.033 1.00 0.00 O ATOM 755 CB HIS A 44 -8.537 -7.475 8.217 1.00 0.00 C ATOM 756 CG HIS A 44 -9.019 -8.485 7.212 1.00 0.00 C ATOM 757 ND1 HIS A 44 -9.848 -9.537 7.563 1.00 0.00 N ATOM 758 CD2 HIS A 44 -8.796 -8.615 5.863 1.00 0.00 C ATOM 759 CE1 HIS A 44 -10.094 -10.248 6.447 1.00 0.00 C ATOM 760 NE2 HIS A 44 -9.476 -9.730 5.382 1.00 0.00 N ATOM 0 H HIS A 44 -6.945 -5.727 9.107 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.099 -8.668 9.249 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.174 -7.494 9.101 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.603 -6.471 7.799 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -10.207 -9.737 8.497 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.186 -7.953 5.266 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -10.716 -11.131 6.416 1.00 0.00 H new ATOM 768 N LEU A 45 -5.905 -6.964 6.681 1.00 0.00 N ATOM 769 CA LEU A 45 -5.046 -7.062 5.498 1.00 0.00 C ATOM 770 C LEU A 45 -3.760 -7.721 5.928 1.00 0.00 C ATOM 771 O LEU A 45 -3.311 -8.703 5.382 1.00 0.00 O ATOM 772 CB LEU A 45 -4.729 -5.642 5.108 1.00 0.00 C ATOM 773 CG LEU A 45 -3.665 -5.647 4.032 1.00 0.00 C ATOM 774 CD1 LEU A 45 -4.374 -5.324 2.729 1.00 0.00 C ATOM 775 CD2 LEU A 45 -2.589 -4.602 4.346 1.00 0.00 C ATOM 0 H LEU A 45 -6.193 -6.015 6.920 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.511 -7.620 4.685 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.627 -5.143 4.745 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.382 -5.083 5.977 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.162 -6.612 3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.650 -5.314 1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.134 -6.080 2.531 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.848 -4.345 2.805 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.829 -4.616 3.564 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.045 -3.613 4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.126 -4.833 5.306 1.00 0.00 H new ATOM 787 N THR A 46 -3.178 -7.145 6.920 1.00 0.00 N ATOM 788 CA THR A 46 -1.923 -7.651 7.482 1.00 0.00 C ATOM 789 C THR A 46 -1.978 -9.179 7.476 1.00 0.00 C ATOM 790 O THR A 46 -0.973 -9.857 7.540 1.00 0.00 O ATOM 791 CB THR A 46 -1.859 -7.043 8.868 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.171 -6.952 9.360 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.258 -5.661 8.737 1.00 0.00 C ATOM 0 H THR A 46 -3.538 -6.310 7.382 1.00 0.00 H new ATOM 0 HA THR A 46 -1.025 -7.384 6.925 1.00 0.00 H new ATOM 0 HB THR A 46 -1.255 -7.645 9.547 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.427 -7.805 9.770 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.198 -5.195 9.721 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.258 -5.738 8.311 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.884 -5.052 8.085 1.00 0.00 H new ATOM 801 N SER A 47 -3.156 -9.720 7.333 1.00 0.00 N ATOM 802 CA SER A 47 -3.300 -11.194 7.231 1.00 0.00 C ATOM 803 C SER A 47 -3.137 -11.571 5.751 1.00 0.00 C ATOM 804 O SER A 47 -2.497 -12.545 5.407 1.00 0.00 O ATOM 805 CB SER A 47 -4.685 -11.613 7.723 1.00 0.00 C ATOM 806 OG SER A 47 -5.552 -11.765 6.606 1.00 0.00 O ATOM 0 H SER A 47 -4.030 -9.197 7.282 1.00 0.00 H new ATOM 0 HA SER A 47 -2.551 -11.698 7.841 1.00 0.00 H new ATOM 0 HB2 SER A 47 -4.619 -12.549 8.277 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.083 -10.864 8.408 1.00 0.00 H new ATOM 0 HG SER A 47 -6.143 -10.986 6.542 1.00 0.00 H new ATOM 812 N LEU A 48 -3.724 -10.785 4.876 1.00 0.00 N ATOM 813 CA LEU A 48 -3.637 -11.046 3.414 1.00 0.00 C ATOM 814 C LEU A 48 -2.225 -10.856 2.886 1.00 0.00 C ATOM 815 O LEU A 48 -1.410 -11.756 2.861 1.00 0.00 O ATOM 816 CB LEU A 48 -4.465 -10.023 2.681 1.00 0.00 C ATOM 817 CG LEU A 48 -5.901 -10.445 2.610 1.00 0.00 C ATOM 818 CD1 LEU A 48 -6.029 -11.806 1.918 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.505 -10.506 4.015 1.00 0.00 C ATOM 0 H LEU A 48 -4.269 -9.960 5.126 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.973 -12.071 3.258 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.390 -9.060 3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.072 -9.886 1.673 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.449 -9.707 2.024 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.079 -12.095 1.876 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.630 -11.738 0.906 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.469 -12.554 2.479 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.549 -10.814 3.949 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.952 -11.226 4.618 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.446 -9.522 4.480 1.00 0.00 H new ATOM 831 N ILE A 49 -1.975 -9.664 2.400 1.00 0.00 N ATOM 832 CA ILE A 49 -0.660 -9.361 1.787 1.00 0.00 C ATOM 833 C ILE A 49 0.357 -8.944 2.856 1.00 0.00 C ATOM 834 O ILE A 49 1.406 -8.404 2.568 1.00 0.00 O ATOM 835 CB ILE A 49 -0.822 -8.303 0.676 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.547 -6.890 1.145 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.243 -8.277 0.126 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.434 -6.558 2.322 1.00 0.00 C ATOM 0 H ILE A 49 -2.636 -8.887 2.406 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.266 -10.263 1.319 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.094 -8.601 -0.078 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.501 -6.789 1.428 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.727 -6.186 0.332 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.317 -7.519 -0.654 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.489 -9.253 -0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.940 -8.040 0.930 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.231 -5.540 2.655 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.479 -6.641 2.025 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.232 -7.253 3.137 1.00 0.00 H new ATOM 850 N ARG A 50 0.072 -9.279 4.082 1.00 0.00 N ATOM 851 CA ARG A 50 1.018 -9.016 5.205 1.00 0.00 C ATOM 852 C ARG A 50 1.458 -7.553 5.331 1.00 0.00 C ATOM 853 O ARG A 50 2.093 -7.212 6.308 1.00 0.00 O ATOM 854 CB ARG A 50 2.252 -9.890 5.010 1.00 0.00 C ATOM 855 CG ARG A 50 1.829 -11.253 4.459 1.00 0.00 C ATOM 856 CD ARG A 50 2.530 -12.361 5.248 1.00 0.00 C ATOM 857 NE ARG A 50 3.964 -12.000 5.445 1.00 0.00 N ATOM 858 CZ ARG A 50 4.680 -12.632 6.335 1.00 0.00 C ATOM 859 NH1 ARG A 50 4.142 -13.584 7.047 1.00 0.00 N ATOM 860 NH2 ARG A 50 5.933 -12.315 6.510 1.00 0.00 N ATOM 0 H ARG A 50 -0.797 -9.735 4.361 1.00 0.00 H new ATOM 0 HA ARG A 50 0.485 -9.252 6.126 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.947 -9.408 4.323 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.776 -10.015 5.958 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.748 -11.367 4.533 1.00 0.00 H new ATOM 0 HG3 ARG A 50 2.086 -11.326 3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 50 2.043 -12.499 6.213 1.00 0.00 H new ATOM 0 HD3 ARG A 50 2.452 -13.308 4.713 1.00 0.00 H new ATOM 0 HE ARG A 50 4.385 -11.259 4.884 1.00 0.00 H new ATOM 0 HH11 ARG A 50 3.163 -13.834 6.908 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.701 -14.078 7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.354 -11.573 5.951 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.492 -12.809 7.206 1.00 0.00 H new ATOM 874 N LEU A 51 1.167 -6.678 4.401 1.00 0.00 N ATOM 875 CA LEU A 51 1.636 -5.277 4.594 1.00 0.00 C ATOM 876 C LEU A 51 1.485 -4.914 6.068 1.00 0.00 C ATOM 877 O LEU A 51 0.427 -4.547 6.530 1.00 0.00 O ATOM 878 CB LEU A 51 0.858 -4.311 3.707 1.00 0.00 C ATOM 879 CG LEU A 51 1.743 -3.855 2.543 1.00 0.00 C ATOM 880 CD1 LEU A 51 2.899 -3.009 3.075 1.00 0.00 C ATOM 881 CD2 LEU A 51 2.310 -5.063 1.788 1.00 0.00 C ATOM 0 H LEU A 51 0.643 -6.865 3.546 1.00 0.00 H new ATOM 0 HA LEU A 51 2.684 -5.199 4.305 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.041 -4.795 3.325 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.533 -3.449 4.289 1.00 0.00 H new ATOM 0 HG LEU A 51 1.134 -3.264 1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.526 -2.686 2.244 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.503 -2.135 3.591 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.494 -3.602 3.770 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.936 -4.717 0.965 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.908 -5.669 2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.490 -5.663 1.393 1.00 0.00 H new ATOM 893 N THR A 52 2.546 -5.068 6.818 1.00 0.00 N ATOM 894 CA THR A 52 2.485 -4.785 8.277 1.00 0.00 C ATOM 895 C THR A 52 1.469 -3.680 8.555 1.00 0.00 C ATOM 896 O THR A 52 1.441 -2.678 7.871 1.00 0.00 O ATOM 897 CB THR A 52 3.847 -4.345 8.784 1.00 0.00 C ATOM 898 OG1 THR A 52 4.421 -3.424 7.870 1.00 0.00 O ATOM 899 CG2 THR A 52 4.763 -5.561 8.933 1.00 0.00 C ATOM 0 H THR A 52 3.455 -5.380 6.477 1.00 0.00 H new ATOM 0 HA THR A 52 2.183 -5.697 8.792 1.00 0.00 H new ATOM 0 HB THR A 52 3.730 -3.865 9.755 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.299 -3.140 8.200 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.739 -5.239 9.297 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.324 -6.262 9.643 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.880 -6.049 7.966 1.00 0.00 H new ATOM 907 N PRO A 53 0.659 -3.918 9.552 1.00 0.00 N ATOM 908 CA PRO A 53 -0.386 -2.930 9.897 1.00 0.00 C ATOM 909 C PRO A 53 0.090 -1.492 9.719 1.00 0.00 C ATOM 910 O PRO A 53 -0.250 -0.842 8.750 1.00 0.00 O ATOM 911 CB PRO A 53 -0.744 -3.199 11.360 1.00 0.00 C ATOM 912 CG PRO A 53 0.194 -4.299 11.874 1.00 0.00 C ATOM 913 CD PRO A 53 1.032 -4.786 10.692 1.00 0.00 C ATOM 0 HA PRO A 53 -1.244 -3.038 9.234 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -0.632 -2.292 11.954 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -1.785 -3.511 11.448 1.00 0.00 H new ATOM 0 HG2 PRO A 53 0.837 -3.914 12.666 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.379 -5.122 12.301 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.097 -4.710 10.910 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.826 -5.833 10.471 1.00 0.00 H new ATOM 921 N THR A 54 0.844 -0.974 10.644 1.00 0.00 N ATOM 922 CA THR A 54 1.297 0.425 10.509 1.00 0.00 C ATOM 923 C THR A 54 1.596 0.719 9.039 1.00 0.00 C ATOM 924 O THR A 54 1.154 1.709 8.494 1.00 0.00 O ATOM 925 CB THR A 54 2.545 0.625 11.354 1.00 0.00 C ATOM 926 OG1 THR A 54 2.216 0.458 12.726 1.00 0.00 O ATOM 927 CG2 THR A 54 3.082 2.031 11.123 1.00 0.00 C ATOM 0 H THR A 54 1.163 -1.460 11.482 1.00 0.00 H new ATOM 0 HA THR A 54 0.520 1.108 10.853 1.00 0.00 H new ATOM 0 HB THR A 54 3.304 -0.106 11.074 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.019 0.585 13.273 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.977 2.182 11.726 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.329 2.158 10.069 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.325 2.761 11.409 1.00 0.00 H new ATOM 935 N GLN A 55 2.329 -0.142 8.387 1.00 0.00 N ATOM 936 CA GLN A 55 2.637 0.093 6.950 1.00 0.00 C ATOM 937 C GLN A 55 1.329 0.290 6.183 1.00 0.00 C ATOM 938 O GLN A 55 1.175 1.241 5.442 1.00 0.00 O ATOM 939 CB GLN A 55 3.394 -1.107 6.378 1.00 0.00 C ATOM 940 CG GLN A 55 4.030 -0.720 5.041 1.00 0.00 C ATOM 941 CD GLN A 55 5.018 0.427 5.260 1.00 0.00 C ATOM 942 OE1 GLN A 55 4.926 1.455 4.619 1.00 0.00 O ATOM 943 NE2 GLN A 55 5.968 0.294 6.145 1.00 0.00 N ATOM 0 H GLN A 55 2.725 -0.993 8.786 1.00 0.00 H new ATOM 0 HA GLN A 55 3.258 0.983 6.852 1.00 0.00 H new ATOM 0 HB2 GLN A 55 4.164 -1.432 7.078 1.00 0.00 H new ATOM 0 HB3 GLN A 55 2.714 -1.947 6.239 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.543 -1.579 4.608 1.00 0.00 H new ATOM 0 HG3 GLN A 55 3.258 -0.419 4.332 1.00 0.00 H new ATOM 0 HE21 GLN A 55 6.046 -0.569 6.684 1.00 0.00 H new ATOM 0 HE22 GLN A 55 6.632 1.053 6.298 1.00 0.00 H new ATOM 952 N VAL A 56 0.377 -0.591 6.352 1.00 0.00 N ATOM 953 CA VAL A 56 -0.911 -0.418 5.625 1.00 0.00 C ATOM 954 C VAL A 56 -1.404 1.012 5.832 1.00 0.00 C ATOM 955 O VAL A 56 -1.743 1.707 4.899 1.00 0.00 O ATOM 956 CB VAL A 56 -1.989 -1.364 6.173 1.00 0.00 C ATOM 957 CG1 VAL A 56 -3.087 -1.541 5.128 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.408 -2.728 6.555 1.00 0.00 C ATOM 0 H VAL A 56 0.436 -1.412 6.954 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.739 -0.638 4.571 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.402 -0.918 7.077 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.853 -2.212 5.515 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.534 -0.573 4.902 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.659 -1.964 4.219 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.203 -3.368 6.938 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.961 -3.192 5.676 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.646 -2.597 7.323 1.00 0.00 H new ATOM 968 N LYS A 57 -1.455 1.446 7.059 1.00 0.00 N ATOM 969 CA LYS A 57 -1.943 2.817 7.358 1.00 0.00 C ATOM 970 C LYS A 57 -1.049 3.854 6.678 1.00 0.00 C ATOM 971 O LYS A 57 -1.519 4.727 5.978 1.00 0.00 O ATOM 972 CB LYS A 57 -1.916 3.014 8.873 1.00 0.00 C ATOM 973 CG LYS A 57 -2.980 4.028 9.298 1.00 0.00 C ATOM 974 CD LYS A 57 -3.306 3.821 10.779 1.00 0.00 C ATOM 975 CE LYS A 57 -2.014 3.542 11.554 1.00 0.00 C ATOM 976 NZ LYS A 57 -2.252 3.759 13.010 1.00 0.00 N ATOM 0 H LYS A 57 -1.176 0.902 7.876 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.958 2.943 6.981 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.092 2.062 9.373 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.930 3.360 9.184 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.620 5.043 9.131 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.879 3.905 8.694 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.799 4.706 11.181 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.000 2.989 10.896 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.685 2.518 11.377 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.218 4.198 11.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.376 3.570 13.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.547 4.743 13.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.000 3.115 13.339 1.00 0.00 H new ATOM 990 N ILE A 58 0.235 3.772 6.884 1.00 0.00 N ATOM 991 CA ILE A 58 1.146 4.764 6.249 1.00 0.00 C ATOM 992 C ILE A 58 1.018 4.680 4.723 1.00 0.00 C ATOM 993 O ILE A 58 1.216 5.653 4.023 1.00 0.00 O ATOM 994 CB ILE A 58 2.594 4.476 6.661 1.00 0.00 C ATOM 995 CG1 ILE A 58 2.708 4.422 8.191 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.505 5.581 6.125 1.00 0.00 C ATOM 997 CD1 ILE A 58 1.712 5.391 8.837 1.00 0.00 C ATOM 0 H ILE A 58 0.691 3.065 7.461 1.00 0.00 H new ATOM 0 HA ILE A 58 0.871 5.766 6.579 1.00 0.00 H new ATOM 0 HB ILE A 58 2.896 3.514 6.246 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.516 3.407 8.540 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.723 4.678 8.495 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.535 5.377 6.417 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.436 5.614 5.038 1.00 0.00 H new ATOM 0 HG23 ILE A 58 3.194 6.541 6.537 1.00 0.00 H new ATOM 0 HD11 ILE A 58 1.806 5.340 9.922 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.923 6.407 8.502 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.698 5.117 8.548 1.00 0.00 H new ATOM 1009 N TRP A 59 0.687 3.528 4.196 1.00 0.00 N ATOM 1010 CA TRP A 59 0.551 3.402 2.716 1.00 0.00 C ATOM 1011 C TRP A 59 -0.570 4.322 2.220 1.00 0.00 C ATOM 1012 O TRP A 59 -0.379 5.121 1.324 1.00 0.00 O ATOM 1013 CB TRP A 59 0.215 1.953 2.352 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.181 1.889 0.911 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.653 2.092 -0.134 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.493 1.615 0.342 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.064 1.962 -1.309 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.393 1.669 -1.068 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.748 1.329 0.906 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.500 1.449 -1.889 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -3.865 1.108 0.085 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -3.741 1.168 -1.310 1.00 0.00 C ATOM 0 H TRP A 59 0.506 2.675 4.725 1.00 0.00 H new ATOM 0 HA TRP A 59 1.491 3.688 2.245 1.00 0.00 H new ATOM 0 HB2 TRP A 59 1.076 1.310 2.534 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.596 1.586 2.981 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.707 2.319 -0.062 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.339 2.069 -2.240 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -2.854 1.279 1.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.399 1.495 -2.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -4.825 0.891 0.530 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.604 0.997 -1.937 1.00 0.00 H new ATOM 1033 N PHE A 60 -1.742 4.214 2.789 1.00 0.00 N ATOM 1034 CA PHE A 60 -2.878 5.077 2.342 1.00 0.00 C ATOM 1035 C PHE A 60 -2.403 6.520 2.164 1.00 0.00 C ATOM 1036 O PHE A 60 -2.544 7.100 1.106 1.00 0.00 O ATOM 1037 CB PHE A 60 -4.001 5.041 3.382 1.00 0.00 C ATOM 1038 CG PHE A 60 -4.889 3.853 3.114 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.406 2.566 3.348 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.189 4.035 2.625 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.215 1.454 3.096 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.002 2.923 2.373 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.514 1.631 2.608 1.00 0.00 C ATOM 0 H PHE A 60 -1.963 3.565 3.545 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.250 4.699 1.390 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.581 4.977 4.386 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -4.583 5.962 3.338 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.404 2.428 3.725 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.564 5.031 2.443 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -4.837 0.459 3.278 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.005 3.061 1.998 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.140 0.773 2.413 1.00 0.00 H new ATOM 1053 N GLN A 61 -1.855 7.105 3.195 1.00 0.00 N ATOM 1054 CA GLN A 61 -1.379 8.516 3.095 1.00 0.00 C ATOM 1055 C GLN A 61 -0.914 8.809 1.667 1.00 0.00 C ATOM 1056 O GLN A 61 -1.291 9.799 1.073 1.00 0.00 O ATOM 1057 CB GLN A 61 -0.213 8.731 4.061 1.00 0.00 C ATOM 1058 CG GLN A 61 0.437 10.085 3.777 1.00 0.00 C ATOM 1059 CD GLN A 61 -0.624 11.185 3.846 1.00 0.00 C ATOM 1060 OE1 GLN A 61 -0.660 11.952 4.787 1.00 0.00 O ATOM 1061 NE2 GLN A 61 -1.496 11.294 2.882 1.00 0.00 N ATOM 0 H GLN A 61 -1.716 6.666 4.105 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.198 9.188 3.352 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.568 8.694 5.091 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.520 7.932 3.948 1.00 0.00 H new ATOM 0 HG2 GLN A 61 1.227 10.281 4.503 1.00 0.00 H new ATOM 0 HG3 GLN A 61 0.904 10.077 2.792 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -1.466 10.650 2.092 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -2.208 12.023 2.918 1.00 0.00 H new ATOM 1070 N ASN A 62 -0.099 7.955 1.112 1.00 0.00 N ATOM 1071 CA ASN A 62 0.386 8.186 -0.277 1.00 0.00 C ATOM 1072 C ASN A 62 -0.807 8.228 -1.234 1.00 0.00 C ATOM 1073 O ASN A 62 -0.932 9.125 -2.043 1.00 0.00 O ATOM 1074 CB ASN A 62 1.328 7.051 -0.682 1.00 0.00 C ATOM 1075 CG ASN A 62 2.067 7.435 -1.966 1.00 0.00 C ATOM 1076 OD1 ASN A 62 2.507 8.557 -2.115 1.00 0.00 O ATOM 1077 ND2 ASN A 62 2.223 6.544 -2.906 1.00 0.00 N ATOM 0 H ASN A 62 0.252 7.108 1.560 1.00 0.00 H new ATOM 0 HA ASN A 62 0.920 9.135 -0.323 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.043 6.855 0.117 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.762 6.132 -0.836 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.714 6.790 -3.765 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.854 5.601 -2.782 1.00 0.00 H new ATOM 1084 N HIS A 63 -1.688 7.267 -1.146 1.00 0.00 N ATOM 1085 CA HIS A 63 -2.874 7.255 -2.050 1.00 0.00 C ATOM 1086 C HIS A 63 -3.978 8.126 -1.447 1.00 0.00 C ATOM 1087 O HIS A 63 -4.606 8.911 -2.131 1.00 0.00 O ATOM 1088 CB HIS A 63 -3.385 5.822 -2.204 1.00 0.00 C ATOM 1089 CG HIS A 63 -2.829 5.222 -3.467 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -2.195 3.990 -3.483 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -2.808 5.671 -4.765 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -1.822 3.741 -4.751 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -2.172 4.734 -5.574 1.00 0.00 N ATOM 0 H HIS A 63 -1.637 6.490 -0.487 1.00 0.00 H new ATOM 0 HA HIS A 63 -2.591 7.646 -3.027 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.086 5.224 -1.343 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -4.475 5.815 -2.235 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -2.039 3.382 -2.679 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -3.222 6.608 -5.106 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -1.303 2.848 -5.066 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.217 7.987 -0.172 1.00 0.00 N ATOM 1102 CA ARG A 64 -5.279 8.797 0.494 1.00 0.00 C ATOM 1103 C ARG A 64 -5.397 10.162 -0.189 1.00 0.00 C ATOM 1104 O ARG A 64 -6.481 10.638 -0.457 1.00 0.00 O ATOM 1105 CB ARG A 64 -4.908 8.998 1.966 1.00 0.00 C ATOM 1106 CG ARG A 64 -6.113 8.672 2.849 1.00 0.00 C ATOM 1107 CD ARG A 64 -7.318 9.498 2.395 1.00 0.00 C ATOM 1108 NE ARG A 64 -7.941 10.174 3.574 1.00 0.00 N ATOM 1109 CZ ARG A 64 -8.118 9.532 4.698 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -7.811 8.267 4.791 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -8.622 10.153 5.729 1.00 0.00 N ATOM 0 H ARG A 64 -3.719 7.343 0.442 1.00 0.00 H new ATOM 0 HA ARG A 64 -6.233 8.275 0.419 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -4.067 8.357 2.230 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -4.589 10.027 2.134 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -6.344 7.609 2.788 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -5.882 8.889 3.892 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -7.006 10.241 1.661 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -8.048 8.854 1.905 1.00 0.00 H new ATOM 0 HE ARG A 64 -8.232 11.149 3.500 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -7.430 7.774 3.983 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -7.952 7.771 5.671 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -8.877 11.138 5.657 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -8.761 9.653 6.607 1.00 0.00 H new ATOM 1125 N TYR A 65 -4.290 10.801 -0.450 1.00 0.00 N ATOM 1126 CA TYR A 65 -4.329 12.150 -1.098 1.00 0.00 C ATOM 1127 C TYR A 65 -4.699 12.041 -2.586 1.00 0.00 C ATOM 1128 O TYR A 65 -5.526 12.782 -3.075 1.00 0.00 O ATOM 1129 CB TYR A 65 -2.951 12.803 -0.968 1.00 0.00 C ATOM 1130 CG TYR A 65 -3.091 14.174 -0.349 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -3.931 15.127 -0.939 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -2.378 14.492 0.813 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -4.058 16.397 -0.367 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -2.506 15.763 1.386 1.00 0.00 C ATOM 1135 CZ TYR A 65 -3.346 16.716 0.796 1.00 0.00 C ATOM 1136 OH TYR A 65 -3.472 17.968 1.361 1.00 0.00 O ATOM 0 H TYR A 65 -3.355 10.449 -0.243 1.00 0.00 H new ATOM 0 HA TYR A 65 -5.088 12.753 -0.600 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -2.300 12.181 -0.353 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -2.482 12.883 -1.949 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -4.481 14.881 -1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -1.730 13.757 1.267 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -4.705 17.132 -0.822 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -1.957 16.009 2.283 1.00 0.00 H new ATOM 0 HH TYR A 65 -2.912 18.023 2.163 1.00 0.00 H new ATOM 1146 N LYS A 66 -4.085 11.150 -3.318 1.00 0.00 N ATOM 1147 CA LYS A 66 -4.408 11.039 -4.771 1.00 0.00 C ATOM 1148 C LYS A 66 -5.705 10.256 -4.963 1.00 0.00 C ATOM 1149 O LYS A 66 -6.555 10.647 -5.737 1.00 0.00 O ATOM 1150 CB LYS A 66 -3.265 10.329 -5.495 1.00 0.00 C ATOM 1151 CG LYS A 66 -2.018 10.341 -4.610 1.00 0.00 C ATOM 1152 CD LYS A 66 -0.793 9.976 -5.452 1.00 0.00 C ATOM 1153 CE LYS A 66 -1.011 8.612 -6.108 1.00 0.00 C ATOM 1154 NZ LYS A 66 -1.856 8.774 -7.325 1.00 0.00 N ATOM 0 H LYS A 66 -3.379 10.498 -2.976 1.00 0.00 H new ATOM 0 HA LYS A 66 -4.536 12.039 -5.185 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -3.549 9.303 -5.728 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -3.056 10.825 -6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -1.885 11.326 -4.163 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -2.134 9.632 -3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.624 10.735 -6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 66 0.098 9.951 -4.825 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -0.052 8.168 -6.375 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.493 7.932 -5.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.823 8.450 -7.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -1.877 9.776 -7.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.458 8.209 -8.102 1.00 0.00 H new ATOM 1168 N THR A 67 -5.878 9.162 -4.270 1.00 0.00 N ATOM 1169 CA THR A 67 -7.143 8.395 -4.437 1.00 0.00 C ATOM 1170 C THR A 67 -8.288 9.400 -4.530 1.00 0.00 C ATOM 1171 O THR A 67 -9.355 9.109 -5.033 1.00 0.00 O ATOM 1172 CB THR A 67 -7.359 7.476 -3.234 1.00 0.00 C ATOM 1173 OG1 THR A 67 -6.616 7.963 -2.126 1.00 0.00 O ATOM 1174 CG2 THR A 67 -6.896 6.059 -3.581 1.00 0.00 C ATOM 0 H THR A 67 -5.209 8.772 -3.606 1.00 0.00 H new ATOM 0 HA THR A 67 -7.098 7.780 -5.336 1.00 0.00 H new ATOM 0 HB THR A 67 -8.418 7.456 -2.978 1.00 0.00 H new ATOM 0 HG1 THR A 67 -5.991 8.654 -2.430 1.00 0.00 H new ATOM 0 HG21 THR A 67 -7.051 5.405 -2.723 1.00 0.00 H new ATOM 0 HG22 THR A 67 -7.470 5.686 -4.429 1.00 0.00 H new ATOM 0 HG23 THR A 67 -5.837 6.075 -3.839 1.00 0.00 H new