USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=13 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 52 THR OG1 : rot -127:sc= -3.31! USER MOD Set 1.2: A 55 GLN : amide:sc= -0.309 K(o=-3.6,f=-5.5!) USER MOD Set 2.1: A 20 THR OG1 : rot 155:sc= -7.4! USER MOD Set 2.2: A 23 GLN : amide:sc= -10.6! C(o=-18!,f=-35!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 170:sc= -1.06 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN :FLIP amide:sc= -0.169 F(o=-1.4,f=-0.17) USER MOD Single : A 34 GLN : amide:sc= -9.38! C(o=-9.4!,f=-16!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= -1.29 USER MOD Single : A 44 HIS : no HD1:sc= -0.56 X(o=-0.56,f=-0.92!) USER MOD Single : A 46 THR OG1 : rot 54:sc= -5.92! USER MOD Single : A 47 SER OG : rot 81:sc= 0.482 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 178:sc= -0.206 (180deg=-0.216) USER MOD Single : A 61 GLN : amide:sc= -0.138 X(o=-0.14,f=-0.33) USER MOD Single : A 62 ASN : amide:sc= -1.49! C(o=-1.5!,f=-4.1!) USER MOD Single : A 63 HIS : no HD1:sc= -0.589 K(o=-0.59,f=-3.2!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 32:sc= -4.33! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 6.115 -2.456 -3.677 1.00 0.00 N ATOM 306 CA PHE A 19 5.213 -3.488 -3.079 1.00 0.00 C ATOM 307 C PHE A 19 4.820 -4.509 -4.144 1.00 0.00 C ATOM 308 O PHE A 19 4.624 -4.178 -5.297 1.00 0.00 O ATOM 309 CB PHE A 19 3.932 -2.831 -2.545 1.00 0.00 C ATOM 310 CG PHE A 19 4.242 -1.885 -1.409 1.00 0.00 C ATOM 311 CD1 PHE A 19 4.978 -2.324 -0.301 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.775 -0.564 -1.460 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.248 -1.442 0.753 1.00 0.00 C ATOM 314 CE2 PHE A 19 4.046 0.318 -0.406 1.00 0.00 C ATOM 315 CZ PHE A 19 4.781 -0.122 0.701 1.00 0.00 C ATOM 0 HA PHE A 19 5.745 -3.977 -2.263 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.435 -2.289 -3.349 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.239 -3.600 -2.204 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.337 -3.342 -0.259 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.206 -0.226 -2.313 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.817 -1.780 1.607 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.688 1.336 -0.447 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.988 0.556 1.515 1.00 0.00 H new ATOM 325 N THR A 20 4.677 -5.747 -3.761 1.00 0.00 N ATOM 326 CA THR A 20 4.263 -6.788 -4.744 1.00 0.00 C ATOM 327 C THR A 20 3.034 -6.260 -5.512 1.00 0.00 C ATOM 328 O THR A 20 2.020 -6.001 -4.895 1.00 0.00 O ATOM 329 CB THR A 20 3.870 -8.058 -3.985 1.00 0.00 C ATOM 330 OG1 THR A 20 2.777 -7.773 -3.124 1.00 0.00 O ATOM 331 CG2 THR A 20 5.060 -8.551 -3.158 1.00 0.00 C ATOM 0 H THR A 20 4.829 -6.083 -2.810 1.00 0.00 H new ATOM 0 HA THR A 20 5.077 -7.010 -5.434 1.00 0.00 H new ATOM 0 HB THR A 20 3.581 -8.832 -4.696 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.271 -8.595 -2.954 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.778 -9.455 -2.618 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.898 -8.770 -3.820 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.353 -7.780 -2.446 1.00 0.00 H new ATOM 339 N LYS A 21 3.073 -6.083 -6.831 1.00 0.00 N ATOM 340 CA LYS A 21 1.849 -5.575 -7.513 1.00 0.00 C ATOM 341 C LYS A 21 0.657 -6.258 -6.862 1.00 0.00 C ATOM 342 O LYS A 21 -0.451 -5.765 -6.873 1.00 0.00 O ATOM 343 CB LYS A 21 1.892 -5.914 -9.005 1.00 0.00 C ATOM 344 CG LYS A 21 0.643 -5.351 -9.690 1.00 0.00 C ATOM 345 CD LYS A 21 1.009 -4.086 -10.470 1.00 0.00 C ATOM 346 CE LYS A 21 -0.269 -3.325 -10.834 1.00 0.00 C ATOM 347 NZ LYS A 21 0.075 -2.147 -11.679 1.00 0.00 N ATOM 0 H LYS A 21 3.877 -6.265 -7.432 1.00 0.00 H new ATOM 0 HA LYS A 21 1.779 -4.491 -7.418 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.790 -5.494 -9.459 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.940 -6.994 -9.143 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.219 -6.096 -10.364 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.120 -5.123 -8.946 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.664 -3.453 -9.871 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.559 -4.349 -11.374 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.955 -3.981 -11.369 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.781 -2.999 -9.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.794 -1.631 -11.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.714 -1.517 -11.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.545 -2.469 -12.549 1.00 0.00 H new ATOM 361 N ALA A 22 0.910 -7.385 -6.257 1.00 0.00 N ATOM 362 CA ALA A 22 -0.156 -8.130 -5.545 1.00 0.00 C ATOM 363 C ALA A 22 -0.500 -7.360 -4.271 1.00 0.00 C ATOM 364 O ALA A 22 -1.592 -6.855 -4.106 1.00 0.00 O ATOM 365 CB ALA A 22 0.389 -9.504 -5.170 1.00 0.00 C ATOM 0 H ALA A 22 1.829 -7.826 -6.228 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.043 -8.240 -6.169 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.380 -10.070 -4.644 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.679 -10.039 -6.074 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.258 -9.386 -4.523 1.00 0.00 H new ATOM 371 N GLN A 23 0.445 -7.243 -3.378 1.00 0.00 N ATOM 372 CA GLN A 23 0.197 -6.476 -2.129 1.00 0.00 C ATOM 373 C GLN A 23 -0.633 -5.260 -2.506 1.00 0.00 C ATOM 374 O GLN A 23 -1.844 -5.248 -2.417 1.00 0.00 O ATOM 375 CB GLN A 23 1.532 -5.965 -1.582 1.00 0.00 C ATOM 376 CG GLN A 23 2.271 -7.040 -0.760 1.00 0.00 C ATOM 377 CD GLN A 23 1.625 -8.420 -0.920 1.00 0.00 C ATOM 378 OE1 GLN A 23 1.171 -8.781 -1.985 1.00 0.00 O ATOM 379 NE2 GLN A 23 1.578 -9.222 0.109 1.00 0.00 N ATOM 0 H GLN A 23 1.378 -7.647 -3.462 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.302 -7.102 -1.389 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.164 -5.644 -2.410 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.356 -5.089 -0.958 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.313 -7.087 -1.076 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.270 -6.758 0.293 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.959 -8.923 1.007 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.161 -10.148 0.015 1.00 0.00 H new ATOM 388 N THR A 24 0.042 -4.242 -2.955 1.00 0.00 N ATOM 389 CA THR A 24 -0.638 -3.000 -3.388 1.00 0.00 C ATOM 390 C THR A 24 -2.018 -3.337 -3.946 1.00 0.00 C ATOM 391 O THR A 24 -2.985 -2.645 -3.689 1.00 0.00 O ATOM 392 CB THR A 24 0.205 -2.363 -4.482 1.00 0.00 C ATOM 393 OG1 THR A 24 1.350 -1.752 -3.899 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.619 -1.313 -5.225 1.00 0.00 C ATOM 0 H THR A 24 1.058 -4.222 -3.041 1.00 0.00 H new ATOM 0 HA THR A 24 -0.754 -2.319 -2.545 1.00 0.00 H new ATOM 0 HB THR A 24 0.523 -3.130 -5.188 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.973 -1.483 -4.606 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.010 -0.860 -6.008 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.493 -1.786 -5.673 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.943 -0.543 -4.525 1.00 0.00 H new ATOM 402 N TYR A 25 -2.128 -4.394 -4.710 1.00 0.00 N ATOM 403 CA TYR A 25 -3.452 -4.752 -5.268 1.00 0.00 C ATOM 404 C TYR A 25 -4.380 -5.104 -4.103 1.00 0.00 C ATOM 405 O TYR A 25 -5.175 -4.292 -3.671 1.00 0.00 O ATOM 406 CB TYR A 25 -3.301 -5.930 -6.239 1.00 0.00 C ATOM 407 CG TYR A 25 -4.343 -6.906 -6.058 1.00 0.00 C ATOM 408 CD1 TYR A 25 -5.612 -6.615 -6.485 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.017 -8.125 -5.532 1.00 0.00 C ATOM 410 CE1 TYR A 25 -6.590 -7.561 -6.372 1.00 0.00 C ATOM 411 CE2 TYR A 25 -4.978 -9.087 -5.421 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.289 -8.821 -5.839 1.00 0.00 C ATOM 413 OH TYR A 25 -7.266 -9.788 -5.731 1.00 0.00 O ATOM 0 H TYR A 25 -1.361 -5.016 -4.966 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.878 -3.918 -5.825 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.322 -5.561 -7.265 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.330 -6.402 -6.090 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.837 -5.647 -6.907 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.007 -8.325 -5.207 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.596 -7.338 -6.694 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.728 -10.054 -5.011 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.881 -10.600 -5.341 1.00 0.00 H new ATOM 423 N GLU A 26 -4.268 -6.287 -3.561 1.00 0.00 N ATOM 424 CA GLU A 26 -5.129 -6.635 -2.397 1.00 0.00 C ATOM 425 C GLU A 26 -5.163 -5.420 -1.475 1.00 0.00 C ATOM 426 O GLU A 26 -6.207 -4.915 -1.113 1.00 0.00 O ATOM 427 CB GLU A 26 -4.510 -7.799 -1.626 1.00 0.00 C ATOM 428 CG GLU A 26 -5.184 -9.113 -2.011 1.00 0.00 C ATOM 429 CD GLU A 26 -6.470 -9.287 -1.201 1.00 0.00 C ATOM 430 OE1 GLU A 26 -7.107 -8.285 -0.918 1.00 0.00 O ATOM 431 OE2 GLU A 26 -6.795 -10.417 -0.878 1.00 0.00 O ATOM 0 H GLU A 26 -3.627 -7.018 -3.869 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.127 -6.913 -2.737 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.442 -7.856 -1.837 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.615 -7.630 -0.554 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.410 -9.118 -3.077 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.509 -9.948 -1.824 1.00 0.00 H new ATOM 438 N LEU A 27 -4.002 -4.946 -1.110 1.00 0.00 N ATOM 439 CA LEU A 27 -3.897 -3.763 -0.231 1.00 0.00 C ATOM 440 C LEU A 27 -4.825 -2.667 -0.755 1.00 0.00 C ATOM 441 O LEU A 27 -5.420 -1.925 0.001 1.00 0.00 O ATOM 442 CB LEU A 27 -2.439 -3.314 -0.277 1.00 0.00 C ATOM 443 CG LEU A 27 -2.274 -1.887 0.238 1.00 0.00 C ATOM 444 CD1 LEU A 27 -2.531 -1.858 1.743 1.00 0.00 C ATOM 445 CD2 LEU A 27 -0.840 -1.437 -0.047 1.00 0.00 C ATOM 0 H LEU A 27 -3.107 -5.343 -1.395 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.191 -3.986 0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.830 -3.991 0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.071 -3.377 -1.301 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.982 -1.221 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.414 -0.839 2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.545 -2.203 1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.818 -2.511 2.246 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.700 -0.418 0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.142 -2.101 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.655 -1.471 -1.121 1.00 0.00 H new ATOM 457 N GLU A 28 -4.961 -2.572 -2.050 1.00 0.00 N ATOM 458 CA GLU A 28 -5.860 -1.539 -2.635 1.00 0.00 C ATOM 459 C GLU A 28 -7.302 -2.037 -2.541 1.00 0.00 C ATOM 460 O GLU A 28 -8.227 -1.275 -2.339 1.00 0.00 O ATOM 461 CB GLU A 28 -5.490 -1.314 -4.102 1.00 0.00 C ATOM 462 CG GLU A 28 -4.510 -0.145 -4.210 1.00 0.00 C ATOM 463 CD GLU A 28 -4.342 0.248 -5.679 1.00 0.00 C ATOM 464 OE1 GLU A 28 -3.560 -0.397 -6.358 1.00 0.00 O ATOM 465 OE2 GLU A 28 -4.996 1.189 -6.098 1.00 0.00 O ATOM 0 H GLU A 28 -4.487 -3.167 -2.729 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.755 -0.600 -2.092 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.042 -2.217 -4.517 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.386 -1.105 -4.686 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.877 0.705 -3.635 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.546 -0.425 -3.785 1.00 0.00 H new ATOM 472 N ARG A 29 -7.493 -3.318 -2.685 1.00 0.00 N ATOM 473 CA ARG A 29 -8.864 -3.892 -2.602 1.00 0.00 C ATOM 474 C ARG A 29 -9.470 -3.566 -1.234 1.00 0.00 C ATOM 475 O ARG A 29 -10.639 -3.252 -1.122 1.00 0.00 O ATOM 476 CB ARG A 29 -8.773 -5.410 -2.784 1.00 0.00 C ATOM 477 CG ARG A 29 -8.636 -5.740 -4.273 1.00 0.00 C ATOM 478 CD ARG A 29 -9.854 -6.539 -4.737 1.00 0.00 C ATOM 479 NE ARG A 29 -11.059 -5.663 -4.713 1.00 0.00 N ATOM 480 CZ ARG A 29 -12.141 -6.024 -5.346 1.00 0.00 C ATOM 481 NH1 ARG A 29 -12.165 -7.148 -6.008 1.00 0.00 N ATOM 482 NH2 ARG A 29 -13.199 -5.260 -5.320 1.00 0.00 N ATOM 0 H ARG A 29 -6.752 -3.997 -2.858 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.497 -3.467 -3.381 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.918 -5.802 -2.234 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.662 -5.890 -2.375 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.549 -4.821 -4.853 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.725 -6.313 -4.446 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.689 -6.922 -5.744 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.005 -7.402 -4.089 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.038 -4.781 -4.201 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.338 -7.744 -6.031 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.011 -7.430 -6.503 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.180 -4.380 -4.805 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.045 -5.543 -5.815 1.00 0.00 H new ATOM 496 N ARG A 30 -8.683 -3.629 -0.194 1.00 0.00 N ATOM 497 CA ARG A 30 -9.210 -3.312 1.165 1.00 0.00 C ATOM 498 C ARG A 30 -9.820 -1.904 1.145 1.00 0.00 C ATOM 499 O ARG A 30 -10.916 -1.681 1.622 1.00 0.00 O ATOM 500 CB ARG A 30 -8.054 -3.358 2.175 1.00 0.00 C ATOM 501 CG ARG A 30 -8.467 -4.124 3.448 1.00 0.00 C ATOM 502 CD ARG A 30 -9.895 -3.756 3.859 1.00 0.00 C ATOM 503 NE ARG A 30 -10.818 -4.870 3.503 1.00 0.00 N ATOM 504 CZ ARG A 30 -12.006 -4.927 4.039 1.00 0.00 C ATOM 505 NH1 ARG A 30 -12.392 -3.999 4.870 1.00 0.00 N ATOM 506 NH2 ARG A 30 -12.809 -5.912 3.742 1.00 0.00 N ATOM 0 H ARG A 30 -7.697 -3.887 -0.227 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.971 -4.037 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.188 -3.839 1.721 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.754 -2.343 2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.399 -5.197 3.271 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.778 -3.890 4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.938 -3.563 4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.204 -2.839 3.357 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.521 -5.587 2.841 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.765 -3.228 5.101 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.321 -4.044 5.289 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.508 -6.637 3.091 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.738 -5.957 4.161 1.00 0.00 H new ATOM 520 N PHE A 31 -9.114 -0.953 0.592 1.00 0.00 N ATOM 521 CA PHE A 31 -9.637 0.445 0.533 1.00 0.00 C ATOM 522 C PHE A 31 -11.139 0.434 0.253 1.00 0.00 C ATOM 523 O PHE A 31 -11.936 0.844 1.073 1.00 0.00 O ATOM 524 CB PHE A 31 -8.917 1.205 -0.584 1.00 0.00 C ATOM 525 CG PHE A 31 -9.367 2.646 -0.587 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.595 2.996 -1.160 1.00 0.00 C ATOM 527 CD2 PHE A 31 -8.553 3.634 -0.017 1.00 0.00 C ATOM 528 CE1 PHE A 31 -11.010 4.334 -1.164 1.00 0.00 C ATOM 529 CE2 PHE A 31 -8.968 4.970 -0.022 1.00 0.00 C ATOM 530 CZ PHE A 31 -10.196 5.321 -0.595 1.00 0.00 C ATOM 0 H PHE A 31 -8.192 -1.085 0.176 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.459 0.935 1.490 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -7.838 1.151 -0.438 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.132 0.744 -1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -11.223 2.235 -1.599 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -7.606 3.364 0.426 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.958 4.604 -1.606 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -8.340 5.731 0.417 1.00 0.00 H new ATOM 0 HZ PHE A 31 -10.515 6.353 -0.598 1.00 0.00 H new ATOM 540 N ARG A 32 -11.535 -0.023 -0.902 1.00 0.00 N ATOM 541 CA ARG A 32 -12.987 -0.048 -1.231 1.00 0.00 C ATOM 542 C ARG A 32 -13.789 -0.428 0.016 1.00 0.00 C ATOM 543 O ARG A 32 -14.827 0.140 0.295 1.00 0.00 O ATOM 544 CB ARG A 32 -13.242 -1.075 -2.333 1.00 0.00 C ATOM 545 CG ARG A 32 -12.883 -0.470 -3.694 1.00 0.00 C ATOM 546 CD ARG A 32 -11.783 -1.306 -4.343 1.00 0.00 C ATOM 547 NE ARG A 32 -11.600 -0.875 -5.757 1.00 0.00 N ATOM 548 CZ ARG A 32 -10.537 -1.246 -6.415 1.00 0.00 C ATOM 549 NH1 ARG A 32 -9.644 -2.001 -5.836 1.00 0.00 N ATOM 550 NH2 ARG A 32 -10.368 -0.866 -7.652 1.00 0.00 N ATOM 0 H ARG A 32 -10.917 -0.380 -1.631 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.297 0.939 -1.574 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.647 -1.971 -2.154 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.288 -1.380 -2.324 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.763 -0.444 -4.337 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.548 0.560 -3.570 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.850 -1.189 -3.792 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.045 -2.363 -4.305 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.304 -0.292 -6.209 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.778 -2.300 -4.870 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.812 -2.292 -6.349 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.068 -0.278 -8.105 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.536 -1.157 -8.166 1.00 0.00 H new ATOM 564 N GLN A 33 -13.320 -1.388 0.764 1.00 0.00 N ATOM 565 CA GLN A 33 -14.060 -1.809 1.988 1.00 0.00 C ATOM 566 C GLN A 33 -13.705 -0.882 3.156 1.00 0.00 C ATOM 567 O GLN A 33 -14.346 -0.900 4.188 1.00 0.00 O ATOM 568 CB GLN A 33 -13.675 -3.247 2.339 1.00 0.00 C ATOM 569 CG GLN A 33 -14.345 -4.210 1.357 1.00 0.00 C ATOM 570 CD GLN A 33 -15.600 -4.802 1.997 1.00 0.00 C ATOM 571 OE1 GLN A 33 -16.157 -4.188 3.005 1.00 0.00 O flip ATOM 572 NE2 GLN A 33 -16.081 -5.836 1.575 1.00 0.00 N flip ATOM 0 H GLN A 33 -12.457 -1.899 0.581 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.132 -1.751 1.801 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.592 -3.365 2.298 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.983 -3.478 3.359 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.606 -3.685 0.438 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.653 -5.007 1.084 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -15.646 -6.316 0.787 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -16.919 -6.223 2.009 1.00 0.00 H new ATOM 581 N GLN A 34 -12.695 -0.070 2.999 1.00 0.00 N ATOM 582 CA GLN A 34 -12.295 0.863 4.089 1.00 0.00 C ATOM 583 C GLN A 34 -11.783 2.155 3.458 1.00 0.00 C ATOM 584 O GLN A 34 -10.911 2.137 2.612 1.00 0.00 O ATOM 585 CB GLN A 34 -11.154 0.247 4.912 1.00 0.00 C ATOM 586 CG GLN A 34 -11.639 -0.154 6.307 1.00 0.00 C ATOM 587 CD GLN A 34 -13.005 -0.835 6.215 1.00 0.00 C ATOM 588 OE1 GLN A 34 -13.092 -2.007 5.907 1.00 0.00 O ATOM 589 NE2 GLN A 34 -14.083 -0.145 6.470 1.00 0.00 N ATOM 0 H GLN A 34 -12.126 -0.013 2.155 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.152 1.055 4.734 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -10.759 -0.628 4.395 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.336 0.962 4.999 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -10.919 -0.828 6.771 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.706 0.728 6.944 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.009 0.839 6.729 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.999 -0.590 6.411 1.00 0.00 H new ATOM 598 N ARG A 35 -12.292 3.276 3.869 1.00 0.00 N ATOM 599 CA ARG A 35 -11.800 4.548 3.299 1.00 0.00 C ATOM 600 C ARG A 35 -10.377 4.775 3.825 1.00 0.00 C ATOM 601 O ARG A 35 -9.521 5.283 3.127 1.00 0.00 O ATOM 602 CB ARG A 35 -12.760 5.683 3.701 1.00 0.00 C ATOM 603 CG ARG A 35 -12.050 6.741 4.549 1.00 0.00 C ATOM 604 CD ARG A 35 -12.902 8.011 4.596 1.00 0.00 C ATOM 605 NE ARG A 35 -12.127 9.145 4.015 1.00 0.00 N ATOM 606 CZ ARG A 35 -12.738 10.245 3.672 1.00 0.00 C ATOM 607 NH1 ARG A 35 -14.027 10.355 3.839 1.00 0.00 N ATOM 608 NH2 ARG A 35 -12.060 11.238 3.163 1.00 0.00 N ATOM 0 H ARG A 35 -13.025 3.365 4.573 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.769 4.521 2.210 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -13.171 6.148 2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.600 5.270 4.260 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -11.885 6.363 5.558 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.070 6.963 4.127 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -13.827 7.863 4.038 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -13.183 8.237 5.625 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.119 9.060 3.886 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.557 9.581 4.238 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.504 11.215 3.571 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.052 11.154 3.033 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -12.539 12.098 2.895 1.00 0.00 H new ATOM 622 N TYR A 36 -10.113 4.381 5.046 1.00 0.00 N ATOM 623 CA TYR A 36 -8.735 4.554 5.606 1.00 0.00 C ATOM 624 C TYR A 36 -8.415 3.423 6.593 1.00 0.00 C ATOM 625 O TYR A 36 -7.964 3.677 7.690 1.00 0.00 O ATOM 626 CB TYR A 36 -8.630 5.902 6.328 1.00 0.00 C ATOM 627 CG TYR A 36 -9.941 6.258 6.991 1.00 0.00 C ATOM 628 CD1 TYR A 36 -10.818 5.254 7.400 1.00 0.00 C ATOM 629 CD2 TYR A 36 -10.273 7.603 7.197 1.00 0.00 C ATOM 630 CE1 TYR A 36 -12.030 5.587 8.015 1.00 0.00 C ATOM 631 CE2 TYR A 36 -11.486 7.940 7.811 1.00 0.00 C ATOM 632 CZ TYR A 36 -12.365 6.931 8.221 1.00 0.00 C ATOM 633 OH TYR A 36 -13.561 7.259 8.827 1.00 0.00 O ATOM 0 H TYR A 36 -10.788 3.949 5.677 1.00 0.00 H new ATOM 0 HA TYR A 36 -8.020 4.524 4.784 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -7.839 5.858 7.076 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -8.354 6.680 5.617 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -10.561 4.217 7.242 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -9.593 8.381 6.882 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -12.707 4.807 8.331 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -11.743 8.977 7.968 1.00 0.00 H new ATOM 0 HH TYR A 36 -13.637 8.234 8.894 1.00 0.00 H new ATOM 643 N LEU A 37 -8.633 2.186 6.199 1.00 0.00 N ATOM 644 CA LEU A 37 -8.342 1.008 7.113 1.00 0.00 C ATOM 645 C LEU A 37 -8.254 1.459 8.582 1.00 0.00 C ATOM 646 O LEU A 37 -8.938 2.365 9.011 1.00 0.00 O ATOM 647 CB LEU A 37 -7.022 0.343 6.675 1.00 0.00 C ATOM 648 CG LEU A 37 -7.275 -1.135 6.322 1.00 0.00 C ATOM 649 CD1 LEU A 37 -8.410 -1.219 5.304 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.018 -1.748 5.689 1.00 0.00 C ATOM 0 H LEU A 37 -9.001 1.932 5.282 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.157 0.289 7.036 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -6.609 0.867 5.813 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.285 0.414 7.475 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.532 -1.676 7.233 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.594 -2.263 5.050 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.314 -0.784 5.730 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.133 -0.670 4.404 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.207 -2.793 5.443 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -5.765 -1.202 4.781 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.188 -1.685 6.393 1.00 0.00 H new ATOM 662 N SER A 38 -7.438 0.804 9.356 1.00 0.00 N ATOM 663 CA SER A 38 -7.297 1.150 10.794 1.00 0.00 C ATOM 664 C SER A 38 -6.723 -0.072 11.510 1.00 0.00 C ATOM 665 O SER A 38 -7.096 -1.193 11.233 1.00 0.00 O ATOM 666 CB SER A 38 -8.656 1.523 11.393 1.00 0.00 C ATOM 667 OG SER A 38 -8.769 0.960 12.692 1.00 0.00 O ATOM 0 H SER A 38 -6.852 0.029 9.046 1.00 0.00 H new ATOM 0 HA SER A 38 -6.636 2.009 10.912 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.758 2.607 11.444 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.460 1.157 10.755 1.00 0.00 H new ATOM 0 HG SER A 38 -9.638 1.199 13.078 1.00 0.00 H new ATOM 673 N ALA A 39 -5.802 0.139 12.404 1.00 0.00 N ATOM 674 CA ALA A 39 -5.165 -1.005 13.129 1.00 0.00 C ATOM 675 C ALA A 39 -6.128 -2.197 13.192 1.00 0.00 C ATOM 676 O ALA A 39 -5.823 -3.260 12.688 1.00 0.00 O ATOM 677 CB ALA A 39 -4.789 -0.566 14.546 1.00 0.00 C ATOM 0 H ALA A 39 -5.456 1.061 12.670 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.267 -1.310 12.592 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.325 -1.399 15.074 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.088 0.267 14.495 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.686 -0.253 15.080 1.00 0.00 H new ATOM 683 N PRO A 40 -7.268 -1.986 13.795 1.00 0.00 N ATOM 684 CA PRO A 40 -8.236 -3.093 13.866 1.00 0.00 C ATOM 685 C PRO A 40 -8.653 -3.553 12.472 1.00 0.00 C ATOM 686 O PRO A 40 -8.818 -4.729 12.215 1.00 0.00 O ATOM 687 CB PRO A 40 -9.421 -2.599 14.647 1.00 0.00 C ATOM 688 CG PRO A 40 -9.096 -1.175 15.010 1.00 0.00 C ATOM 689 CD PRO A 40 -7.628 -0.908 14.706 1.00 0.00 C ATOM 0 HA PRO A 40 -7.788 -3.957 14.356 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.333 -2.654 14.053 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.584 -3.204 15.539 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.728 -0.489 14.446 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.299 -1.000 16.066 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.485 0.070 14.247 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.021 -0.928 15.611 1.00 0.00 H new ATOM 697 N GLU A 41 -8.811 -2.631 11.566 1.00 0.00 N ATOM 698 CA GLU A 41 -9.201 -2.994 10.183 1.00 0.00 C ATOM 699 C GLU A 41 -7.957 -3.445 9.441 1.00 0.00 C ATOM 700 O GLU A 41 -7.922 -4.489 8.822 1.00 0.00 O ATOM 701 CB GLU A 41 -9.763 -1.758 9.496 1.00 0.00 C ATOM 702 CG GLU A 41 -11.258 -1.920 9.314 1.00 0.00 C ATOM 703 CD GLU A 41 -11.944 -1.942 10.680 1.00 0.00 C ATOM 704 OE1 GLU A 41 -11.882 -2.969 11.336 1.00 0.00 O ATOM 705 OE2 GLU A 41 -12.518 -0.931 11.050 1.00 0.00 O ATOM 0 H GLU A 41 -8.685 -1.632 11.729 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.947 -3.788 10.191 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.552 -0.870 10.092 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.281 -1.615 8.529 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.652 -1.101 8.712 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.471 -2.843 8.775 1.00 0.00 H new ATOM 712 N ARG A 42 -6.929 -2.660 9.523 1.00 0.00 N ATOM 713 CA ARG A 42 -5.664 -3.020 8.854 1.00 0.00 C ATOM 714 C ARG A 42 -5.420 -4.509 9.076 1.00 0.00 C ATOM 715 O ARG A 42 -5.066 -5.240 8.173 1.00 0.00 O ATOM 716 CB ARG A 42 -4.530 -2.236 9.486 1.00 0.00 C ATOM 717 CG ARG A 42 -4.542 -0.752 9.097 1.00 0.00 C ATOM 718 CD ARG A 42 -3.444 -0.024 9.868 1.00 0.00 C ATOM 719 NE ARG A 42 -4.055 0.732 10.997 1.00 0.00 N ATOM 720 CZ ARG A 42 -3.312 1.141 11.989 1.00 0.00 C ATOM 721 NH1 ARG A 42 -2.037 0.862 12.008 1.00 0.00 N ATOM 722 NH2 ARG A 42 -3.846 1.827 12.961 1.00 0.00 N ATOM 0 H ARG A 42 -6.913 -1.776 10.031 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.717 -2.794 7.789 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.595 -2.323 10.571 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.579 -2.677 9.187 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.383 -0.643 8.024 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.514 -0.312 9.322 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.714 -0.739 10.247 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.909 0.657 9.206 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.056 0.930 10.995 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.621 0.324 11.247 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.456 1.182 12.783 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.843 2.043 12.945 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.267 2.147 13.737 1.00 0.00 H new ATOM 736 N GLU A 43 -5.619 -4.957 10.282 1.00 0.00 N ATOM 737 CA GLU A 43 -5.420 -6.393 10.598 1.00 0.00 C ATOM 738 C GLU A 43 -5.980 -7.249 9.457 1.00 0.00 C ATOM 739 O GLU A 43 -5.332 -8.155 8.972 1.00 0.00 O ATOM 740 CB GLU A 43 -6.163 -6.710 11.893 1.00 0.00 C ATOM 741 CG GLU A 43 -5.151 -6.926 13.020 1.00 0.00 C ATOM 742 CD GLU A 43 -4.478 -8.291 12.854 1.00 0.00 C ATOM 743 OE1 GLU A 43 -4.779 -8.965 11.882 1.00 0.00 O ATOM 744 OE2 GLU A 43 -3.671 -8.638 13.700 1.00 0.00 O ATOM 0 H GLU A 43 -5.915 -4.381 11.070 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.358 -6.610 10.715 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.838 -5.893 12.147 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.776 -7.602 11.764 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.401 -6.135 13.005 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.652 -6.872 13.987 1.00 0.00 H new ATOM 751 N HIS A 44 -7.182 -6.967 9.022 1.00 0.00 N ATOM 752 CA HIS A 44 -7.778 -7.764 7.911 1.00 0.00 C ATOM 753 C HIS A 44 -6.807 -7.784 6.731 1.00 0.00 C ATOM 754 O HIS A 44 -6.532 -8.822 6.162 1.00 0.00 O ATOM 755 CB HIS A 44 -9.102 -7.134 7.476 1.00 0.00 C ATOM 756 CG HIS A 44 -10.250 -7.971 7.976 1.00 0.00 C ATOM 757 ND1 HIS A 44 -10.080 -8.983 8.907 1.00 0.00 N ATOM 758 CD2 HIS A 44 -11.592 -7.953 7.683 1.00 0.00 C ATOM 759 CE1 HIS A 44 -11.289 -9.527 9.141 1.00 0.00 C ATOM 760 NE2 HIS A 44 -12.245 -8.937 8.421 1.00 0.00 N ATOM 0 H HIS A 44 -7.774 -6.221 9.388 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.963 -8.783 8.251 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.180 -6.120 7.869 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -9.140 -7.059 6.389 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -12.068 -7.279 6.987 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -11.464 -10.342 9.828 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -13.240 -9.159 8.413 1.00 0.00 H new ATOM 768 N LEU A 45 -6.266 -6.652 6.369 1.00 0.00 N ATOM 769 CA LEU A 45 -5.296 -6.628 5.244 1.00 0.00 C ATOM 770 C LEU A 45 -4.067 -7.376 5.688 1.00 0.00 C ATOM 771 O LEU A 45 -3.658 -8.366 5.115 1.00 0.00 O ATOM 772 CB LEU A 45 -4.873 -5.175 4.939 1.00 0.00 C ATOM 773 CG LEU A 45 -3.722 -5.131 3.979 1.00 0.00 C ATOM 774 CD1 LEU A 45 -2.415 -5.533 4.703 1.00 0.00 C ATOM 775 CD2 LEU A 45 -4.144 -6.038 2.814 1.00 0.00 C ATOM 0 H LEU A 45 -6.454 -5.748 6.803 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.749 -7.072 4.358 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.718 -4.628 4.521 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.595 -4.673 5.866 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.499 -4.139 3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.584 -5.499 3.999 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.225 -4.840 5.523 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.514 -6.544 5.098 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.353 -6.060 2.065 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.321 -7.048 3.185 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.058 -5.651 2.364 1.00 0.00 H new ATOM 787 N THR A 46 -3.460 -6.853 6.701 1.00 0.00 N ATOM 788 CA THR A 46 -2.219 -7.423 7.240 1.00 0.00 C ATOM 789 C THR A 46 -2.345 -8.941 7.340 1.00 0.00 C ATOM 790 O THR A 46 -1.369 -9.655 7.399 1.00 0.00 O ATOM 791 CB THR A 46 -2.039 -6.773 8.595 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.304 -6.663 9.188 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.459 -5.381 8.409 1.00 0.00 C ATOM 0 H THR A 46 -3.789 -6.022 7.193 1.00 0.00 H new ATOM 0 HA THR A 46 -1.354 -7.234 6.605 1.00 0.00 H new ATOM 0 HB THR A 46 -1.369 -7.365 9.218 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.739 -7.541 9.196 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.327 -4.909 9.382 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.494 -5.453 7.907 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.139 -4.781 7.804 1.00 0.00 H new ATOM 801 N SER A 47 -3.540 -9.443 7.337 1.00 0.00 N ATOM 802 CA SER A 47 -3.714 -10.917 7.397 1.00 0.00 C ATOM 803 C SER A 47 -3.677 -11.491 5.974 1.00 0.00 C ATOM 804 O SER A 47 -3.367 -12.649 5.773 1.00 0.00 O ATOM 805 CB SER A 47 -5.044 -11.249 8.069 1.00 0.00 C ATOM 806 OG SER A 47 -5.212 -10.423 9.213 1.00 0.00 O ATOM 0 H SER A 47 -4.403 -8.901 7.296 1.00 0.00 H new ATOM 0 HA SER A 47 -2.907 -11.360 7.980 1.00 0.00 H new ATOM 0 HB2 SER A 47 -5.866 -11.094 7.370 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.066 -12.300 8.359 1.00 0.00 H new ATOM 0 HG SER A 47 -5.541 -9.543 8.935 1.00 0.00 H new ATOM 812 N LEU A 48 -3.998 -10.693 4.983 1.00 0.00 N ATOM 813 CA LEU A 48 -3.986 -11.210 3.577 1.00 0.00 C ATOM 814 C LEU A 48 -2.599 -11.073 2.956 1.00 0.00 C ATOM 815 O LEU A 48 -1.912 -12.041 2.697 1.00 0.00 O ATOM 816 CB LEU A 48 -4.945 -10.444 2.663 1.00 0.00 C ATOM 817 CG LEU A 48 -6.201 -10.047 3.387 1.00 0.00 C ATOM 818 CD1 LEU A 48 -7.282 -9.704 2.363 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.682 -11.184 4.288 1.00 0.00 C ATOM 0 H LEU A 48 -4.266 -9.714 5.085 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.292 -12.254 3.650 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.449 -9.553 2.279 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.200 -11.062 1.803 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.994 -9.178 4.011 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -8.196 -9.415 2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.943 -8.878 1.739 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.480 -10.574 1.737 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.592 -10.879 4.804 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.887 -12.067 3.682 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.910 -11.419 5.021 1.00 0.00 H new ATOM 831 N ILE A 49 -2.223 -9.857 2.655 1.00 0.00 N ATOM 832 CA ILE A 49 -0.923 -9.608 1.977 1.00 0.00 C ATOM 833 C ILE A 49 0.159 -9.206 2.992 1.00 0.00 C ATOM 834 O ILE A 49 1.271 -8.868 2.638 1.00 0.00 O ATOM 835 CB ILE A 49 -1.134 -8.558 0.873 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.646 -7.180 1.262 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.613 -8.406 0.591 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.363 -6.735 2.516 1.00 0.00 C ATOM 0 H ILE A 49 -2.770 -9.019 2.854 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.561 -10.523 1.508 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.569 -8.917 0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.431 -7.197 1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.831 -6.474 0.453 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.760 -7.661 -0.192 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.021 -9.362 0.263 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.125 -8.085 1.498 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.015 -5.742 2.801 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.436 -6.704 2.330 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.155 -7.438 3.323 1.00 0.00 H new ATOM 850 N ARG A 50 -0.145 -9.337 4.256 1.00 0.00 N ATOM 851 CA ARG A 50 0.853 -9.080 5.333 1.00 0.00 C ATOM 852 C ARG A 50 1.356 -7.637 5.412 1.00 0.00 C ATOM 853 O ARG A 50 1.871 -7.236 6.436 1.00 0.00 O ATOM 854 CB ARG A 50 2.024 -10.028 5.125 1.00 0.00 C ATOM 855 CG ARG A 50 1.499 -11.374 4.612 1.00 0.00 C ATOM 856 CD ARG A 50 2.124 -12.508 5.421 1.00 0.00 C ATOM 857 NE ARG A 50 3.552 -12.193 5.705 1.00 0.00 N ATOM 858 CZ ARG A 50 4.197 -12.872 6.612 1.00 0.00 C ATOM 859 NH1 ARG A 50 3.596 -13.839 7.250 1.00 0.00 N ATOM 860 NH2 ARG A 50 5.442 -12.588 6.881 1.00 0.00 N ATOM 0 H ARG A 50 -1.066 -9.618 4.594 1.00 0.00 H new ATOM 0 HA ARG A 50 0.348 -9.253 6.283 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.729 -9.603 4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.565 -10.168 6.061 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.413 -11.409 4.697 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.740 -11.491 3.555 1.00 0.00 H new ATOM 0 HD2 ARG A 50 1.579 -12.645 6.355 1.00 0.00 H new ATOM 0 HD3 ARG A 50 2.051 -13.445 4.869 1.00 0.00 H new ATOM 0 HE ARG A 50 4.024 -11.448 5.192 1.00 0.00 H new ATOM 0 HH11 ARG A 50 2.623 -14.062 7.039 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.099 -14.371 7.960 1.00 0.00 H new ATOM 0 HH21 ARG A 50 5.912 -11.833 6.381 1.00 0.00 H new ATOM 0 HH22 ARG A 50 5.945 -13.121 7.591 1.00 0.00 H new ATOM 874 N LEU A 51 1.238 -6.850 4.384 1.00 0.00 N ATOM 875 CA LEU A 51 1.749 -5.448 4.503 1.00 0.00 C ATOM 876 C LEU A 51 1.447 -4.933 5.911 1.00 0.00 C ATOM 877 O LEU A 51 0.348 -4.525 6.212 1.00 0.00 O ATOM 878 CB LEU A 51 1.118 -4.525 3.457 1.00 0.00 C ATOM 879 CG LEU A 51 2.090 -4.330 2.298 1.00 0.00 C ATOM 880 CD1 LEU A 51 1.369 -3.606 1.163 1.00 0.00 C ATOM 881 CD2 LEU A 51 3.286 -3.494 2.767 1.00 0.00 C ATOM 0 H LEU A 51 0.823 -7.101 3.487 1.00 0.00 H new ATOM 0 HA LEU A 51 2.824 -5.451 4.324 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.184 -4.954 3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.873 -3.562 3.906 1.00 0.00 H new ATOM 0 HG LEU A 51 2.447 -5.298 1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.056 -3.462 0.329 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.518 -4.202 0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.017 -2.636 1.515 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.980 -3.355 1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.936 -2.522 3.114 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.793 -4.010 3.582 1.00 0.00 H new ATOM 893 N THR A 52 2.424 -4.989 6.781 1.00 0.00 N ATOM 894 CA THR A 52 2.230 -4.546 8.196 1.00 0.00 C ATOM 895 C THR A 52 1.109 -3.510 8.309 1.00 0.00 C ATOM 896 O THR A 52 0.886 -2.735 7.403 1.00 0.00 O ATOM 897 CB THR A 52 3.520 -3.929 8.722 1.00 0.00 C ATOM 898 OG1 THR A 52 4.116 -3.138 7.703 1.00 0.00 O ATOM 899 CG2 THR A 52 4.484 -5.037 9.146 1.00 0.00 C ATOM 0 H THR A 52 3.362 -5.328 6.567 1.00 0.00 H new ATOM 0 HA THR A 52 1.958 -5.422 8.784 1.00 0.00 H new ATOM 0 HB THR A 52 3.297 -3.300 9.584 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.048 -3.414 7.577 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.406 -4.593 9.522 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.025 -5.638 9.931 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.710 -5.671 8.288 1.00 0.00 H new ATOM 907 N PRO A 53 0.443 -3.537 9.439 1.00 0.00 N ATOM 908 CA PRO A 53 -0.670 -2.585 9.663 1.00 0.00 C ATOM 909 C PRO A 53 -0.238 -1.136 9.444 1.00 0.00 C ATOM 910 O PRO A 53 -0.453 -0.575 8.390 1.00 0.00 O ATOM 911 CB PRO A 53 -1.112 -2.789 11.112 1.00 0.00 C ATOM 912 CG PRO A 53 -0.216 -3.881 11.720 1.00 0.00 C ATOM 913 CD PRO A 53 0.727 -4.381 10.619 1.00 0.00 C ATOM 0 HA PRO A 53 -1.477 -2.772 8.955 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -1.020 -1.860 11.675 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.160 -3.085 11.155 1.00 0.00 H new ATOM 0 HG2 PRO A 53 0.354 -3.484 12.560 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.822 -4.701 12.106 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.769 -4.290 10.924 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.550 -5.434 10.400 1.00 0.00 H new ATOM 921 N THR A 54 0.348 -0.510 10.426 1.00 0.00 N ATOM 922 CA THR A 54 0.751 0.899 10.245 1.00 0.00 C ATOM 923 C THR A 54 1.270 1.093 8.823 1.00 0.00 C ATOM 924 O THR A 54 0.783 1.929 8.089 1.00 0.00 O ATOM 925 CB THR A 54 1.831 1.249 11.258 1.00 0.00 C ATOM 926 OG1 THR A 54 1.286 1.185 12.568 1.00 0.00 O ATOM 927 CG2 THR A 54 2.329 2.660 10.978 1.00 0.00 C ATOM 0 H THR A 54 0.561 -0.915 11.337 1.00 0.00 H new ATOM 0 HA THR A 54 -0.104 1.556 10.403 1.00 0.00 H new ATOM 0 HB THR A 54 2.659 0.545 11.180 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.980 1.408 13.222 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.104 2.922 11.698 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.740 2.707 9.970 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.500 3.362 11.065 1.00 0.00 H new ATOM 935 N GLN A 55 2.233 0.316 8.411 1.00 0.00 N ATOM 936 CA GLN A 55 2.744 0.463 7.022 1.00 0.00 C ATOM 937 C GLN A 55 1.548 0.527 6.074 1.00 0.00 C ATOM 938 O GLN A 55 1.559 1.248 5.094 1.00 0.00 O ATOM 939 CB GLN A 55 3.623 -0.734 6.661 1.00 0.00 C ATOM 940 CG GLN A 55 4.358 -0.445 5.350 1.00 0.00 C ATOM 941 CD GLN A 55 5.517 -1.428 5.184 1.00 0.00 C ATOM 942 OE1 GLN A 55 5.837 -2.167 6.094 1.00 0.00 O ATOM 943 NE2 GLN A 55 6.165 -1.469 4.052 1.00 0.00 N ATOM 0 H GLN A 55 2.684 -0.408 8.971 1.00 0.00 H new ATOM 0 HA GLN A 55 3.340 1.372 6.939 1.00 0.00 H new ATOM 0 HB2 GLN A 55 4.340 -0.927 7.459 1.00 0.00 H new ATOM 0 HB3 GLN A 55 3.012 -1.631 6.559 1.00 0.00 H new ATOM 0 HG2 GLN A 55 3.670 -0.533 4.509 1.00 0.00 H new ATOM 0 HG3 GLN A 55 4.733 0.578 5.350 1.00 0.00 H new ATOM 0 HE21 GLN A 55 5.897 -0.849 3.288 1.00 0.00 H new ATOM 0 HE22 GLN A 55 6.940 -2.121 3.931 1.00 0.00 H new ATOM 952 N VAL A 56 0.508 -0.211 6.364 1.00 0.00 N ATOM 953 CA VAL A 56 -0.692 -0.175 5.483 1.00 0.00 C ATOM 954 C VAL A 56 -1.306 1.221 5.547 1.00 0.00 C ATOM 955 O VAL A 56 -1.532 1.859 4.540 1.00 0.00 O ATOM 956 CB VAL A 56 -1.742 -1.192 5.954 1.00 0.00 C ATOM 957 CG1 VAL A 56 -2.962 -1.087 5.045 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.177 -2.612 5.881 1.00 0.00 C ATOM 0 H VAL A 56 0.440 -0.833 7.169 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.389 -0.422 4.466 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.017 -0.978 6.987 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.718 -1.804 5.366 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.371 -0.078 5.100 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.670 -1.304 4.018 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -1.932 -3.322 6.218 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -0.898 -2.840 4.852 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.298 -2.687 6.521 1.00 0.00 H new ATOM 968 N LYS A 57 -1.577 1.694 6.731 1.00 0.00 N ATOM 969 CA LYS A 57 -2.183 3.039 6.887 1.00 0.00 C ATOM 970 C LYS A 57 -1.279 4.097 6.256 1.00 0.00 C ATOM 971 O LYS A 57 -1.731 4.971 5.544 1.00 0.00 O ATOM 972 CB LYS A 57 -2.347 3.324 8.373 1.00 0.00 C ATOM 973 CG LYS A 57 -2.593 4.814 8.608 1.00 0.00 C ATOM 974 CD LYS A 57 -3.007 5.027 10.067 1.00 0.00 C ATOM 975 CE LYS A 57 -2.205 4.086 10.974 1.00 0.00 C ATOM 976 NZ LYS A 57 -2.496 4.408 12.401 1.00 0.00 N ATOM 0 H LYS A 57 -1.401 1.198 7.605 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.152 3.068 6.389 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.180 2.745 8.771 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.453 3.008 8.911 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.691 5.384 8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.373 5.177 7.939 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.833 6.063 10.357 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.074 4.838 10.184 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.466 3.049 10.763 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.139 4.193 10.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.979 3.749 13.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.195 5.382 12.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.517 4.318 12.576 1.00 0.00 H new ATOM 990 N ILE A 58 -0.002 4.028 6.513 1.00 0.00 N ATOM 991 CA ILE A 58 0.926 5.034 5.930 1.00 0.00 C ATOM 992 C ILE A 58 0.774 5.029 4.406 1.00 0.00 C ATOM 993 O ILE A 58 0.894 6.049 3.758 1.00 0.00 O ATOM 994 CB ILE A 58 2.369 4.692 6.313 1.00 0.00 C ATOM 995 CG1 ILE A 58 2.490 4.548 7.838 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.304 5.804 5.835 1.00 0.00 C ATOM 997 CD1 ILE A 58 1.516 5.497 8.545 1.00 0.00 C ATOM 0 H ILE A 58 0.437 3.319 7.101 1.00 0.00 H new ATOM 0 HA ILE A 58 0.686 6.024 6.317 1.00 0.00 H new ATOM 0 HB ILE A 58 2.646 3.750 5.840 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.281 3.519 8.130 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.511 4.767 8.150 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.330 5.559 6.108 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.230 5.901 4.752 1.00 0.00 H new ATOM 0 HG23 ILE A 58 3.019 6.746 6.304 1.00 0.00 H new ATOM 0 HD11 ILE A 58 1.615 5.382 9.624 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.744 6.526 8.267 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.495 5.259 8.247 1.00 0.00 H new ATOM 1009 N TRP A 59 0.496 3.888 3.829 1.00 0.00 N ATOM 1010 CA TRP A 59 0.319 3.824 2.349 1.00 0.00 C ATOM 1011 C TRP A 59 -0.973 4.558 1.977 1.00 0.00 C ATOM 1012 O TRP A 59 -0.997 5.382 1.084 1.00 0.00 O ATOM 1013 CB TRP A 59 0.220 2.361 1.908 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.274 2.298 0.496 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.513 2.252 -0.604 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.649 2.271 0.016 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.293 2.200 -1.728 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.634 2.209 -1.396 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.894 2.295 0.666 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.816 2.173 -2.139 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -4.085 2.260 -0.076 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -4.047 2.197 -1.476 1.00 0.00 C ATOM 0 H TRP A 59 0.384 3.000 4.318 1.00 0.00 H new ATOM 0 HA TRP A 59 1.169 4.291 1.852 1.00 0.00 H new ATOM 0 HB2 TRP A 59 1.195 1.880 1.985 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.457 1.817 2.566 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.593 2.255 -0.605 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.060 2.160 -2.684 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -2.935 2.341 1.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.780 2.127 -3.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -5.036 2.282 0.435 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.967 2.167 -2.041 1.00 0.00 H new ATOM 1033 N PHE A 60 -2.046 4.266 2.663 1.00 0.00 N ATOM 1034 CA PHE A 60 -3.339 4.947 2.359 1.00 0.00 C ATOM 1035 C PHE A 60 -3.088 6.441 2.144 1.00 0.00 C ATOM 1036 O PHE A 60 -3.501 7.013 1.155 1.00 0.00 O ATOM 1037 CB PHE A 60 -4.300 4.767 3.537 1.00 0.00 C ATOM 1038 CG PHE A 60 -5.139 3.530 3.325 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.580 2.266 3.533 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.476 3.647 2.927 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.352 1.118 3.341 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.251 2.497 2.737 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.687 1.231 2.943 1.00 0.00 C ATOM 0 H PHE A 60 -2.083 3.585 3.421 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.774 4.512 1.459 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.738 4.682 4.467 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -4.943 5.642 3.631 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.549 2.177 3.843 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.909 4.623 2.767 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -4.917 0.142 3.500 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.283 2.585 2.432 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.284 0.343 2.794 1.00 0.00 H new ATOM 1053 N GLN A 61 -2.421 7.074 3.071 1.00 0.00 N ATOM 1054 CA GLN A 61 -2.140 8.534 2.938 1.00 0.00 C ATOM 1055 C GLN A 61 -1.982 8.898 1.460 1.00 0.00 C ATOM 1056 O GLN A 61 -2.587 9.832 0.974 1.00 0.00 O ATOM 1057 CB GLN A 61 -0.850 8.869 3.690 1.00 0.00 C ATOM 1058 CG GLN A 61 -0.754 10.381 3.916 1.00 0.00 C ATOM 1059 CD GLN A 61 -0.171 10.653 5.304 1.00 0.00 C ATOM 1060 OE1 GLN A 61 -0.617 10.089 6.284 1.00 0.00 O ATOM 1061 NE2 GLN A 61 0.815 11.498 5.432 1.00 0.00 N ATOM 0 H GLN A 61 -2.056 6.641 3.919 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.968 9.104 3.359 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.831 8.348 4.647 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.013 8.522 3.121 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -0.125 10.835 3.150 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.741 10.836 3.829 1.00 0.00 H new ATOM 0 HE21 GLN A 61 1.190 11.972 4.611 1.00 0.00 H new ATOM 0 HE22 GLN A 61 1.210 11.684 6.354 1.00 0.00 H new ATOM 1070 N ASN A 62 -1.174 8.167 0.742 1.00 0.00 N ATOM 1071 CA ASN A 62 -0.979 8.473 -0.704 1.00 0.00 C ATOM 1072 C ASN A 62 -2.309 8.310 -1.445 1.00 0.00 C ATOM 1073 O ASN A 62 -3.021 9.267 -1.677 1.00 0.00 O ATOM 1074 CB ASN A 62 0.057 7.516 -1.296 1.00 0.00 C ATOM 1075 CG ASN A 62 0.029 7.616 -2.822 1.00 0.00 C ATOM 1076 OD1 ASN A 62 -0.512 8.554 -3.373 1.00 0.00 O ATOM 1077 ND2 ASN A 62 0.595 6.680 -3.536 1.00 0.00 N ATOM 0 H ASN A 62 -0.641 7.372 1.094 1.00 0.00 H new ATOM 0 HA ASN A 62 -0.627 9.499 -0.812 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.051 7.763 -0.923 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -0.156 6.494 -0.984 1.00 0.00 H new ATOM 0 HD21 ASN A 62 0.582 6.737 -4.554 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.050 5.892 -3.075 1.00 0.00 H new ATOM 1084 N HIS A 63 -2.651 7.105 -1.819 1.00 0.00 N ATOM 1085 CA HIS A 63 -3.935 6.890 -2.545 1.00 0.00 C ATOM 1086 C HIS A 63 -5.031 7.734 -1.894 1.00 0.00 C ATOM 1087 O HIS A 63 -5.797 8.394 -2.564 1.00 0.00 O ATOM 1088 CB HIS A 63 -4.327 5.411 -2.476 1.00 0.00 C ATOM 1089 CG HIS A 63 -4.127 4.775 -3.823 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -2.930 4.873 -4.517 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -4.962 4.032 -4.621 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -3.076 4.207 -5.676 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -4.297 3.675 -5.790 1.00 0.00 N ATOM 0 H HIS A 63 -2.098 6.264 -1.653 1.00 0.00 H new ATOM 0 HA HIS A 63 -3.814 7.183 -3.588 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.723 4.899 -1.727 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.368 5.314 -2.167 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -5.980 3.765 -4.378 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -2.302 4.113 -6.423 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -4.663 3.125 -6.567 1.00 0.00 H new ATOM 1101 N ARG A 64 -5.109 7.712 -0.593 1.00 0.00 N ATOM 1102 CA ARG A 64 -6.153 8.509 0.109 1.00 0.00 C ATOM 1103 C ARG A 64 -6.435 9.795 -0.673 1.00 0.00 C ATOM 1104 O ARG A 64 -7.546 10.044 -1.089 1.00 0.00 O ATOM 1105 CB ARG A 64 -5.660 8.859 1.514 1.00 0.00 C ATOM 1106 CG ARG A 64 -6.809 9.465 2.324 1.00 0.00 C ATOM 1107 CD ARG A 64 -7.032 10.922 1.904 1.00 0.00 C ATOM 1108 NE ARG A 64 -7.089 11.793 3.116 1.00 0.00 N ATOM 1109 CZ ARG A 64 -7.751 11.415 4.178 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -8.450 10.314 4.159 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -7.737 12.156 5.252 1.00 0.00 N ATOM 0 H ARG A 64 -4.493 7.174 0.016 1.00 0.00 H new ATOM 0 HA ARG A 64 -7.071 7.925 0.178 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -5.283 7.965 2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -4.831 9.565 1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.720 8.888 2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.581 9.415 3.389 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -6.226 11.249 1.247 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.959 11.009 1.338 1.00 0.00 H new ATOM 0 HE ARG A 64 -6.607 12.692 3.115 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -8.481 9.744 3.313 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -8.965 10.023 4.990 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -7.210 13.029 5.262 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -8.253 11.862 6.081 1.00 0.00 H new ATOM 1125 N TYR A 65 -5.439 10.618 -0.868 1.00 0.00 N ATOM 1126 CA TYR A 65 -5.655 11.892 -1.617 1.00 0.00 C ATOM 1127 C TYR A 65 -5.978 11.593 -3.086 1.00 0.00 C ATOM 1128 O TYR A 65 -6.877 12.168 -3.656 1.00 0.00 O ATOM 1129 CB TYR A 65 -4.391 12.755 -1.526 1.00 0.00 C ATOM 1130 CG TYR A 65 -3.495 12.486 -2.713 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -3.835 12.990 -3.974 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -2.323 11.736 -2.552 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -3.005 12.743 -5.074 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -1.493 11.490 -3.651 1.00 0.00 C ATOM 1135 CZ TYR A 65 -1.833 11.993 -4.913 1.00 0.00 C ATOM 1136 OH TYR A 65 -1.015 11.752 -5.998 1.00 0.00 O ATOM 0 H TYR A 65 -4.485 10.464 -0.541 1.00 0.00 H new ATOM 0 HA TYR A 65 -6.495 12.429 -1.177 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -4.663 13.810 -1.497 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -3.858 12.537 -0.601 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -4.738 13.570 -4.098 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.060 11.348 -1.579 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -3.268 13.131 -6.047 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -0.589 10.912 -3.526 1.00 0.00 H new ATOM 0 HH TYR A 65 -0.244 11.218 -5.714 1.00 0.00 H new ATOM 1146 N LYS A 66 -5.251 10.712 -3.711 1.00 0.00 N ATOM 1147 CA LYS A 66 -5.539 10.406 -5.143 1.00 0.00 C ATOM 1148 C LYS A 66 -6.786 9.518 -5.242 1.00 0.00 C ATOM 1149 O LYS A 66 -7.296 9.272 -6.316 1.00 0.00 O ATOM 1150 CB LYS A 66 -4.336 9.682 -5.755 1.00 0.00 C ATOM 1151 CG LYS A 66 -4.625 9.345 -7.218 1.00 0.00 C ATOM 1152 CD LYS A 66 -3.356 8.797 -7.878 1.00 0.00 C ATOM 1153 CE LYS A 66 -3.625 7.387 -8.406 1.00 0.00 C ATOM 1154 NZ LYS A 66 -2.348 6.782 -8.879 1.00 0.00 N ATOM 0 H LYS A 66 -4.476 10.193 -3.299 1.00 0.00 H new ATOM 0 HA LYS A 66 -5.720 11.334 -5.686 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -3.448 10.310 -5.685 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -4.126 8.770 -5.197 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -5.427 8.609 -7.281 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -4.967 10.235 -7.746 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -3.047 9.450 -8.694 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -2.538 8.777 -7.158 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -4.063 6.771 -7.621 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -4.347 7.424 -9.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.530 5.823 -9.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -1.948 7.367 -9.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.673 6.733 -8.089 1.00 0.00 H new ATOM 1168 N THR A 67 -7.290 9.044 -4.133 1.00 0.00 N ATOM 1169 CA THR A 67 -8.506 8.187 -4.175 1.00 0.00 C ATOM 1170 C THR A 67 -9.750 9.079 -4.136 1.00 0.00 C ATOM 1171 O THR A 67 -10.801 8.719 -4.629 1.00 0.00 O ATOM 1172 CB THR A 67 -8.508 7.239 -2.974 1.00 0.00 C ATOM 1173 OG1 THR A 67 -7.974 7.910 -1.841 1.00 0.00 O ATOM 1174 CG2 THR A 67 -7.652 6.015 -3.296 1.00 0.00 C ATOM 0 H THR A 67 -6.911 9.214 -3.202 1.00 0.00 H new ATOM 0 HA THR A 67 -8.510 7.598 -5.092 1.00 0.00 H new ATOM 0 HB THR A 67 -9.528 6.923 -2.758 1.00 0.00 H new ATOM 0 HG1 THR A 67 -8.198 8.863 -1.889 1.00 0.00 H new ATOM 0 HG21 THR A 67 -7.651 5.337 -2.443 1.00 0.00 H new ATOM 0 HG22 THR A 67 -8.063 5.503 -4.166 1.00 0.00 H new ATOM 0 HG23 THR A 67 -6.631 6.331 -3.510 1.00 0.00 H new