USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 312 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 35 MET CE :methyl -134:sc= 0 (180deg=-0.125) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.00136 USER MOD Set 2.2: A 58 HIS :FLIP no HD1:sc= -0.475 F(o=-1.5,f=-0.47) USER MOD Set 3.1: A 22 THR OG1 : rot 150:sc= -0.251 USER MOD Set 3.2: A 24 GLN : amide:sc= -0.192 X(o=-0.44,f=-0.25) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -76:sc= 1.17 USER MOD Single : A 46 HIS : no HE2:sc= -1.74 X(o=-1.7,f=-2.1) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.366 USER MOD Single : A 52 GLN : amide:sc= -2.32! C(o=-2.3!,f=-2.5!) USER MOD Single : A 55 CYS SG : rot 110:sc= -0.973 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.883 -9.536 -3.221 1.00 0.00 N ATOM 273 CA THR A 22 -3.700 -9.853 -4.632 1.00 0.00 C ATOM 274 C THR A 22 -2.977 -8.725 -5.360 1.00 0.00 C ATOM 275 O THR A 22 -2.948 -7.589 -4.888 1.00 0.00 O ATOM 276 CB THR A 22 -5.048 -10.118 -5.328 1.00 0.00 C ATOM 277 OG1 THR A 22 -4.962 -9.766 -6.713 1.00 0.00 O ATOM 278 CG2 THR A 22 -6.164 -9.322 -4.667 1.00 0.00 C ATOM 0 HA THR A 22 -3.093 -10.757 -4.676 1.00 0.00 H new ATOM 0 HB THR A 22 -5.276 -11.180 -5.236 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.568 -10.334 -7.233 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.106 -9.525 -5.176 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.247 -9.612 -3.620 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.939 -8.257 -4.732 1.00 0.00 H new ATOM 286 N GLU A 23 -2.396 -9.047 -6.511 1.00 0.00 N ATOM 287 CA GLU A 23 -1.674 -8.060 -7.304 1.00 0.00 C ATOM 288 C GLU A 23 -2.566 -6.866 -7.631 1.00 0.00 C ATOM 289 O GLU A 23 -2.237 -5.725 -7.308 1.00 0.00 O ATOM 290 CB GLU A 23 -1.154 -8.691 -8.597 1.00 0.00 C ATOM 291 CG GLU A 23 -0.215 -7.790 -9.381 1.00 0.00 C ATOM 292 CD GLU A 23 0.111 -8.341 -10.755 1.00 0.00 C ATOM 293 OE1 GLU A 23 0.703 -9.438 -10.828 1.00 0.00 O ATOM 294 OE2 GLU A 23 -0.225 -7.676 -11.757 1.00 0.00 O ATOM 0 H GLU A 23 -2.411 -9.983 -6.915 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.827 -7.709 -6.714 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.636 -9.619 -8.355 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.002 -8.955 -9.229 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.668 -6.804 -9.487 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.709 -7.657 -8.818 1.00 0.00 H new ATOM 301 N GLN A 24 -3.697 -7.139 -8.274 1.00 0.00 N ATOM 302 CA GLN A 24 -4.636 -6.088 -8.647 1.00 0.00 C ATOM 303 C GLN A 24 -4.741 -5.036 -7.547 1.00 0.00 C ATOM 304 O GLN A 24 -4.764 -3.837 -7.822 1.00 0.00 O ATOM 305 CB GLN A 24 -6.016 -6.684 -8.930 1.00 0.00 C ATOM 306 CG GLN A 24 -6.929 -6.711 -7.715 1.00 0.00 C ATOM 307 CD GLN A 24 -8.195 -7.510 -7.954 1.00 0.00 C ATOM 308 OE1 GLN A 24 -9.182 -6.990 -8.475 1.00 0.00 O ATOM 309 NE2 GLN A 24 -8.173 -8.782 -7.573 1.00 0.00 N ATOM 0 H GLN A 24 -3.985 -8.079 -8.547 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.263 -5.607 -9.551 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.496 -6.108 -9.722 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.894 -7.700 -9.305 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.389 -7.137 -6.869 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.195 -5.690 -7.442 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.333 -9.172 -7.145 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.996 -9.369 -7.708 1.00 0.00 H new ATOM 318 N GLU A 25 -4.803 -5.495 -6.300 1.00 0.00 N ATOM 319 CA GLU A 25 -4.906 -4.593 -5.159 1.00 0.00 C ATOM 320 C GLU A 25 -3.596 -3.841 -4.940 1.00 0.00 C ATOM 321 O GLU A 25 -3.583 -2.618 -4.801 1.00 0.00 O ATOM 322 CB GLU A 25 -5.277 -5.372 -3.896 1.00 0.00 C ATOM 323 CG GLU A 25 -6.769 -5.625 -3.753 1.00 0.00 C ATOM 324 CD GLU A 25 -7.159 -6.031 -2.346 1.00 0.00 C ATOM 325 OE1 GLU A 25 -6.355 -6.718 -1.682 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.269 -5.662 -1.907 1.00 0.00 O ATOM 0 H GLU A 25 -4.784 -6.485 -6.055 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.691 -3.867 -5.372 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.754 -6.328 -3.902 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -4.925 -4.822 -3.023 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.315 -4.724 -4.032 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.069 -6.408 -4.450 1.00 0.00 H new ATOM 333 N THR A 26 -2.493 -4.583 -4.909 1.00 0.00 N ATOM 334 CA THR A 26 -1.178 -3.989 -4.705 1.00 0.00 C ATOM 335 C THR A 26 -1.062 -2.650 -5.424 1.00 0.00 C ATOM 336 O THR A 26 -0.686 -1.642 -4.824 1.00 0.00 O ATOM 337 CB THR A 26 -0.057 -4.923 -5.199 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.229 -6.232 -4.643 1.00 0.00 O ATOM 339 CG2 THR A 26 1.310 -4.379 -4.814 1.00 0.00 C ATOM 0 H THR A 26 -2.485 -5.597 -5.023 1.00 0.00 H new ATOM 0 HA THR A 26 -1.065 -3.833 -3.632 1.00 0.00 H new ATOM 0 HB THR A 26 -0.115 -4.980 -6.286 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.487 -6.820 -4.963 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.085 -5.056 -5.174 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.450 -3.396 -5.263 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.376 -4.295 -3.729 1.00 0.00 H new ATOM 347 N LEU A 27 -1.387 -2.645 -6.712 1.00 0.00 N ATOM 348 CA LEU A 27 -1.320 -1.428 -7.513 1.00 0.00 C ATOM 349 C LEU A 27 -2.295 -0.378 -6.991 1.00 0.00 C ATOM 350 O LEU A 27 -1.943 0.793 -6.844 1.00 0.00 O ATOM 351 CB LEU A 27 -1.626 -1.741 -8.979 1.00 0.00 C ATOM 352 CG LEU A 27 -0.756 -2.816 -9.631 1.00 0.00 C ATOM 353 CD1 LEU A 27 -1.337 -3.231 -10.974 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.673 -2.318 -9.797 1.00 0.00 C ATOM 0 H LEU A 27 -1.700 -3.470 -7.224 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.309 -1.028 -7.437 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.668 -2.051 -9.054 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.525 -0.821 -9.555 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.742 -3.689 -8.979 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.704 -3.997 -11.423 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.341 -3.629 -10.829 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.382 -2.365 -11.634 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.278 -3.096 -10.263 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.678 -1.429 -10.428 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.088 -2.072 -8.820 1.00 0.00 H new ATOM 366 N LEU A 28 -3.522 -0.805 -6.711 1.00 0.00 N ATOM 367 CA LEU A 28 -4.549 0.098 -6.203 1.00 0.00 C ATOM 368 C LEU A 28 -4.075 0.803 -4.936 1.00 0.00 C ATOM 369 O LEU A 28 -4.208 2.020 -4.802 1.00 0.00 O ATOM 370 CB LEU A 28 -5.839 -0.673 -5.920 1.00 0.00 C ATOM 371 CG LEU A 28 -6.762 -0.899 -7.118 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.827 -1.932 -6.784 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.404 0.411 -7.551 1.00 0.00 C ATOM 0 H LEU A 28 -3.830 -1.771 -6.827 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.744 0.853 -6.965 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.574 -1.644 -5.503 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.398 -0.138 -5.152 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.164 -1.279 -7.946 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.474 -2.080 -7.648 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.349 -2.876 -6.523 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.422 -1.582 -5.941 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.058 0.231 -8.405 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.988 0.820 -6.727 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.627 1.122 -7.832 1.00 0.00 H new ATOM 385 N LEU A 29 -3.521 0.030 -4.008 1.00 0.00 N ATOM 386 CA LEU A 29 -3.025 0.580 -2.751 1.00 0.00 C ATOM 387 C LEU A 29 -2.024 1.702 -3.005 1.00 0.00 C ATOM 388 O LEU A 29 -2.220 2.836 -2.565 1.00 0.00 O ATOM 389 CB LEU A 29 -2.373 -0.521 -1.912 1.00 0.00 C ATOM 390 CG LEU A 29 -1.428 -0.051 -0.806 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.217 0.485 0.379 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.511 -1.184 -0.370 1.00 0.00 C ATOM 0 H LEU A 29 -3.404 -0.979 -4.102 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.873 0.992 -2.203 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.163 -1.120 -1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.819 -1.179 -2.581 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.812 0.757 -1.201 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.527 0.815 1.156 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.830 1.327 0.057 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.860 -0.302 0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.154 -0.831 0.418 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.110 -2.013 0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.081 -1.521 -1.221 1.00 0.00 H new ATOM 404 N LEU A 30 -0.951 1.380 -3.719 1.00 0.00 N ATOM 405 CA LEU A 30 0.082 2.362 -4.034 1.00 0.00 C ATOM 406 C LEU A 30 -0.522 3.590 -4.707 1.00 0.00 C ATOM 407 O LEU A 30 -0.384 4.709 -4.215 1.00 0.00 O ATOM 408 CB LEU A 30 1.144 1.740 -4.941 1.00 0.00 C ATOM 409 CG LEU A 30 1.930 0.568 -4.350 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.415 -0.360 -5.453 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.102 1.075 -3.523 1.00 0.00 C ATOM 0 H LEU A 30 -0.773 0.447 -4.091 1.00 0.00 H new ATOM 0 HA LEU A 30 0.549 2.675 -3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.658 1.401 -5.856 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.851 2.519 -5.226 1.00 0.00 H new ATOM 0 HG LEU A 30 1.266 0.004 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.972 -1.188 -5.014 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.559 -0.750 -6.003 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.063 0.192 -6.134 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.650 0.228 -3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.766 1.663 -4.156 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.731 1.698 -2.709 1.00 0.00 H new ATOM 423 N GLU A 31 -1.195 3.371 -5.833 1.00 0.00 N ATOM 424 CA GLU A 31 -1.821 4.461 -6.571 1.00 0.00 C ATOM 425 C GLU A 31 -2.405 5.500 -5.618 1.00 0.00 C ATOM 426 O GLU A 31 -2.122 6.692 -5.733 1.00 0.00 O ATOM 427 CB GLU A 31 -2.920 3.920 -7.489 1.00 0.00 C ATOM 428 CG GLU A 31 -3.134 4.755 -8.740 1.00 0.00 C ATOM 429 CD GLU A 31 -3.688 6.133 -8.434 1.00 0.00 C ATOM 430 OE1 GLU A 31 -4.352 6.287 -7.388 1.00 0.00 O ATOM 431 OE2 GLU A 31 -3.458 7.057 -9.242 1.00 0.00 O ATOM 0 H GLU A 31 -1.320 2.450 -6.253 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.054 4.942 -7.178 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.668 2.901 -7.782 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.855 3.870 -6.932 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.187 4.858 -9.270 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.818 4.233 -9.408 1.00 0.00 H new ATOM 438 N ALA A 32 -3.222 5.038 -4.677 1.00 0.00 N ATOM 439 CA ALA A 32 -3.845 5.925 -3.703 1.00 0.00 C ATOM 440 C ALA A 32 -2.810 6.491 -2.735 1.00 0.00 C ATOM 441 O ALA A 32 -2.876 7.660 -2.354 1.00 0.00 O ATOM 442 CB ALA A 32 -4.936 5.189 -2.940 1.00 0.00 C ATOM 0 H ALA A 32 -3.468 4.054 -4.569 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.294 6.759 -4.243 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.392 5.864 -2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.696 4.839 -3.639 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.503 4.336 -2.418 1.00 0.00 H new ATOM 448 N LEU A 33 -1.857 5.654 -2.341 1.00 0.00 N ATOM 449 CA LEU A 33 -0.808 6.071 -1.417 1.00 0.00 C ATOM 450 C LEU A 33 -0.062 7.289 -1.953 1.00 0.00 C ATOM 451 O LEU A 33 0.682 7.943 -1.223 1.00 0.00 O ATOM 452 CB LEU A 33 0.174 4.923 -1.177 1.00 0.00 C ATOM 453 CG LEU A 33 -0.216 3.924 -0.087 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.736 2.738 -0.084 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.231 4.600 1.276 1.00 0.00 C ATOM 0 H LEU A 33 -1.789 4.683 -2.647 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.278 6.343 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.301 4.378 -2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.144 5.349 -0.922 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.220 3.558 -0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.443 2.038 0.698 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.697 2.238 -1.052 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.751 3.087 0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.511 3.874 2.039 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.760 4.995 1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.954 5.416 1.269 1.00 0.00 H new ATOM 467 N GLU A 34 -0.268 7.587 -3.232 1.00 0.00 N ATOM 468 CA GLU A 34 0.384 8.728 -3.864 1.00 0.00 C ATOM 469 C GLU A 34 -0.502 9.968 -3.796 1.00 0.00 C ATOM 470 O GLU A 34 -0.011 11.088 -3.653 1.00 0.00 O ATOM 471 CB GLU A 34 0.720 8.407 -5.322 1.00 0.00 C ATOM 472 CG GLU A 34 1.928 7.500 -5.483 1.00 0.00 C ATOM 473 CD GLU A 34 1.782 6.194 -4.725 1.00 0.00 C ATOM 474 OE1 GLU A 34 1.775 6.230 -3.477 1.00 0.00 O ATOM 475 OE2 GLU A 34 1.674 5.137 -5.381 1.00 0.00 O ATOM 0 H GLU A 34 -0.880 7.055 -3.850 1.00 0.00 H new ATOM 0 HA GLU A 34 1.307 8.933 -3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.144 7.934 -5.789 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.902 9.339 -5.858 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.079 7.287 -6.541 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.819 8.022 -5.133 1.00 0.00 H new ATOM 482 N MET A 35 -1.811 9.760 -3.899 1.00 0.00 N ATOM 483 CA MET A 35 -2.766 10.861 -3.849 1.00 0.00 C ATOM 484 C MET A 35 -3.341 11.017 -2.445 1.00 0.00 C ATOM 485 O MET A 35 -3.231 12.080 -1.833 1.00 0.00 O ATOM 486 CB MET A 35 -3.896 10.630 -4.853 1.00 0.00 C ATOM 487 CG MET A 35 -3.452 10.732 -6.303 1.00 0.00 C ATOM 488 SD MET A 35 -4.828 11.010 -7.434 1.00 0.00 S ATOM 489 CE MET A 35 -5.681 9.439 -7.321 1.00 0.00 C ATOM 0 H MET A 35 -2.234 8.840 -4.018 1.00 0.00 H new ATOM 0 HA MET A 35 -2.240 11.779 -4.111 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.326 9.643 -4.682 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.686 11.358 -4.672 1.00 0.00 H new ATOM 0 HG2 MET A 35 -2.735 11.547 -6.403 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.934 9.815 -6.586 1.00 0.00 H new ATOM 0 HE1 MET A 35 -5.937 9.091 -8.322 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.034 8.708 -6.837 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.592 9.561 -6.735 1.00 0.00 H new ATOM 499 N TYR A 36 -3.956 9.953 -1.940 1.00 0.00 N ATOM 500 CA TYR A 36 -4.551 9.973 -0.609 1.00 0.00 C ATOM 501 C TYR A 36 -3.568 9.451 0.435 1.00 0.00 C ATOM 502 O TYR A 36 -3.966 8.861 1.439 1.00 0.00 O ATOM 503 CB TYR A 36 -5.830 9.135 -0.587 1.00 0.00 C ATOM 504 CG TYR A 36 -6.680 9.294 -1.827 1.00 0.00 C ATOM 505 CD1 TYR A 36 -6.974 10.554 -2.334 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.191 8.185 -2.490 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.751 10.704 -3.467 1.00 0.00 C ATOM 508 CE2 TYR A 36 -7.967 8.326 -3.624 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.245 9.587 -4.108 1.00 0.00 C ATOM 510 OH TYR A 36 -9.019 9.732 -5.236 1.00 0.00 O ATOM 0 H TYR A 36 -4.055 9.065 -2.433 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.798 11.006 -0.364 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.564 8.084 -0.472 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.421 9.412 0.286 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.589 11.431 -1.834 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.978 7.196 -2.112 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.970 11.690 -3.848 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.354 7.453 -4.129 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.286 8.848 -5.566 1.00 0.00 H new ATOM 520 N LYS A 37 -2.282 9.674 0.190 1.00 0.00 N ATOM 521 CA LYS A 37 -1.240 9.229 1.108 1.00 0.00 C ATOM 522 C LYS A 37 -1.717 9.313 2.554 1.00 0.00 C ATOM 523 O LYS A 37 -1.707 8.318 3.279 1.00 0.00 O ATOM 524 CB LYS A 37 0.023 10.075 0.927 1.00 0.00 C ATOM 525 CG LYS A 37 -0.254 11.563 0.798 1.00 0.00 C ATOM 526 CD LYS A 37 0.917 12.295 0.166 1.00 0.00 C ATOM 527 CE LYS A 37 0.986 12.048 -1.333 1.00 0.00 C ATOM 528 NZ LYS A 37 2.004 12.913 -1.992 1.00 0.00 N ATOM 0 H LYS A 37 -1.936 10.160 -0.637 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.009 8.188 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.686 9.910 1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.554 9.734 0.038 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.149 11.717 0.195 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.458 11.983 1.783 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.824 13.364 0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.846 11.968 0.633 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.225 11.001 -1.518 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.008 12.235 -1.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.020 12.714 -3.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.762 13.913 -1.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.941 12.717 -1.586 1.00 0.00 H new ATOM 542 N ASP A 38 -2.135 10.504 2.967 1.00 0.00 N ATOM 543 CA ASP A 38 -2.619 10.716 4.326 1.00 0.00 C ATOM 544 C ASP A 38 -4.085 10.316 4.450 1.00 0.00 C ATOM 545 O ASP A 38 -4.450 9.514 5.311 1.00 0.00 O ATOM 546 CB ASP A 38 -2.442 12.181 4.731 1.00 0.00 C ATOM 547 CG ASP A 38 -3.223 13.126 3.839 1.00 0.00 C ATOM 548 OD1 ASP A 38 -3.238 12.905 2.610 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.818 14.088 4.370 1.00 0.00 O ATOM 0 H ASP A 38 -2.148 11.338 2.380 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.032 10.088 4.996 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.765 12.311 5.764 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.384 12.440 4.692 1.00 0.00 H new ATOM 554 N ASP A 39 -4.922 10.879 3.585 1.00 0.00 N ATOM 555 CA ASP A 39 -6.349 10.580 3.597 1.00 0.00 C ATOM 556 C ASP A 39 -6.594 9.089 3.387 1.00 0.00 C ATOM 557 O ASP A 39 -6.935 8.655 2.287 1.00 0.00 O ATOM 558 CB ASP A 39 -7.070 11.385 2.515 1.00 0.00 C ATOM 559 CG ASP A 39 -6.937 12.881 2.722 1.00 0.00 C ATOM 560 OD1 ASP A 39 -7.690 13.435 3.551 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.081 13.498 2.055 1.00 0.00 O ATOM 0 H ASP A 39 -4.637 11.545 2.867 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.745 10.861 4.573 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.666 11.119 1.538 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.126 11.114 2.508 1.00 0.00 H new ATOM 566 N TRP A 40 -6.418 8.311 4.449 1.00 0.00 N ATOM 567 CA TRP A 40 -6.618 6.868 4.380 1.00 0.00 C ATOM 568 C TRP A 40 -8.094 6.532 4.194 1.00 0.00 C ATOM 569 O TRP A 40 -8.444 5.644 3.418 1.00 0.00 O ATOM 570 CB TRP A 40 -6.086 6.197 5.648 1.00 0.00 C ATOM 571 CG TRP A 40 -4.593 6.249 5.765 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.856 7.181 6.439 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.655 5.333 5.190 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.517 6.898 6.318 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.367 5.769 5.557 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.778 4.185 4.402 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.213 5.098 5.161 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.632 3.520 4.010 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.363 3.977 4.390 1.00 0.00 C ATOM 0 H TRP A 40 -6.137 8.655 5.367 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.067 6.491 3.519 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.529 6.680 6.519 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.408 5.156 5.662 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.266 8.017 6.986 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.757 7.441 6.729 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.752 3.824 4.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.234 5.450 5.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.716 2.633 3.400 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.486 3.434 4.068 1.00 0.00 H new ATOM 590 N ASN A 41 -8.955 7.248 4.910 1.00 0.00 N ATOM 591 CA ASN A 41 -10.393 7.024 4.823 1.00 0.00 C ATOM 592 C ASN A 41 -10.808 6.705 3.391 1.00 0.00 C ATOM 593 O ASN A 41 -11.653 5.840 3.155 1.00 0.00 O ATOM 594 CB ASN A 41 -11.152 8.255 5.324 1.00 0.00 C ATOM 595 CG ASN A 41 -12.492 7.897 5.938 1.00 0.00 C ATOM 596 OD1 ASN A 41 -13.245 7.093 5.387 1.00 0.00 O ATOM 597 ND2 ASN A 41 -12.796 8.494 7.084 1.00 0.00 N ATOM 0 H ASN A 41 -8.682 7.988 5.557 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.642 6.170 5.453 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.545 8.777 6.063 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -11.308 8.945 4.495 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -13.684 8.293 7.544 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -12.142 9.154 7.505 1.00 0.00 H new ATOM 604 N LYS A 42 -10.209 7.408 2.436 1.00 0.00 N ATOM 605 CA LYS A 42 -10.513 7.199 1.025 1.00 0.00 C ATOM 606 C LYS A 42 -9.699 6.041 0.458 1.00 0.00 C ATOM 607 O LYS A 42 -10.180 5.285 -0.386 1.00 0.00 O ATOM 608 CB LYS A 42 -10.231 8.474 0.227 1.00 0.00 C ATOM 609 CG LYS A 42 -11.424 9.409 0.132 1.00 0.00 C ATOM 610 CD LYS A 42 -11.394 10.223 -1.151 1.00 0.00 C ATOM 611 CE LYS A 42 -10.392 11.364 -1.063 1.00 0.00 C ATOM 612 NZ LYS A 42 -10.703 12.451 -2.033 1.00 0.00 N ATOM 0 H LYS A 42 -9.509 8.128 2.614 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.571 6.951 0.940 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.399 9.006 0.690 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.914 8.200 -0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.346 8.829 0.175 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.430 10.081 0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.136 9.575 -1.989 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -12.387 10.624 -1.352 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.391 11.769 -0.051 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.389 10.982 -1.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.998 13.210 -1.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.679 12.070 -3.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.650 12.833 -1.835 1.00 0.00 H new ATOM 626 N VAL A 43 -8.463 5.906 0.929 1.00 0.00 N ATOM 627 CA VAL A 43 -7.583 4.838 0.470 1.00 0.00 C ATOM 628 C VAL A 43 -8.276 3.483 0.549 1.00 0.00 C ATOM 629 O VAL A 43 -7.891 2.536 -0.137 1.00 0.00 O ATOM 630 CB VAL A 43 -6.284 4.787 1.297 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.465 3.559 0.931 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.474 6.058 1.095 1.00 0.00 C ATOM 0 H VAL A 43 -8.049 6.523 1.628 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.336 5.056 -0.569 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.548 4.716 2.352 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.552 3.540 1.525 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.047 2.660 1.133 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.208 3.595 -0.128 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.560 6.005 1.686 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.218 6.163 0.041 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.062 6.919 1.413 1.00 0.00 H new ATOM 642 N SER A 44 -9.301 3.397 1.390 1.00 0.00 N ATOM 643 CA SER A 44 -10.048 2.156 1.562 1.00 0.00 C ATOM 644 C SER A 44 -11.022 1.943 0.407 1.00 0.00 C ATOM 645 O SER A 44 -11.262 0.813 -0.016 1.00 0.00 O ATOM 646 CB SER A 44 -10.808 2.172 2.889 1.00 0.00 C ATOM 647 OG SER A 44 -11.748 3.232 2.925 1.00 0.00 O ATOM 0 H SER A 44 -9.634 4.172 1.963 1.00 0.00 H new ATOM 0 HA SER A 44 -9.336 1.331 1.570 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.322 1.221 3.029 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.104 2.278 3.714 1.00 0.00 H new ATOM 0 HG SER A 44 -11.280 4.080 3.075 1.00 0.00 H new ATOM 653 N GLU A 45 -11.579 3.040 -0.098 1.00 0.00 N ATOM 654 CA GLU A 45 -12.528 2.974 -1.204 1.00 0.00 C ATOM 655 C GLU A 45 -11.806 2.725 -2.525 1.00 0.00 C ATOM 656 O GLU A 45 -12.311 2.017 -3.397 1.00 0.00 O ATOM 657 CB GLU A 45 -13.337 4.269 -1.288 1.00 0.00 C ATOM 658 CG GLU A 45 -12.698 5.330 -2.168 1.00 0.00 C ATOM 659 CD GLU A 45 -13.108 6.737 -1.777 1.00 0.00 C ATOM 660 OE1 GLU A 45 -13.538 6.930 -0.621 1.00 0.00 O ATOM 661 OE2 GLU A 45 -12.999 7.644 -2.628 1.00 0.00 O ATOM 0 H GLU A 45 -11.390 3.983 0.241 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.207 2.142 -1.018 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -14.332 4.042 -1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.467 4.672 -0.284 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.613 5.242 -2.108 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.975 5.150 -3.207 1.00 0.00 H new ATOM 668 N HIS A 46 -10.623 3.313 -2.667 1.00 0.00 N ATOM 669 CA HIS A 46 -9.831 3.155 -3.882 1.00 0.00 C ATOM 670 C HIS A 46 -9.581 1.680 -4.180 1.00 0.00 C ATOM 671 O HIS A 46 -9.688 1.241 -5.325 1.00 0.00 O ATOM 672 CB HIS A 46 -8.499 3.894 -3.747 1.00 0.00 C ATOM 673 CG HIS A 46 -7.710 3.942 -5.019 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.846 4.949 -5.951 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.770 3.101 -5.510 1.00 0.00 C ATOM 676 CE1 HIS A 46 -7.025 4.724 -6.962 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.360 3.609 -6.718 1.00 0.00 N ATOM 0 H HIS A 46 -10.191 3.903 -1.956 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.393 3.584 -4.711 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.690 4.912 -3.409 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.900 3.409 -2.976 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.481 5.743 -5.872 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.409 2.198 -5.039 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.916 5.346 -7.838 1.00 0.00 H new ATOM 686 N VAL A 47 -9.246 0.920 -3.142 1.00 0.00 N ATOM 687 CA VAL A 47 -8.981 -0.506 -3.293 1.00 0.00 C ATOM 688 C VAL A 47 -10.244 -1.260 -3.693 1.00 0.00 C ATOM 689 O VAL A 47 -10.291 -1.899 -4.744 1.00 0.00 O ATOM 690 CB VAL A 47 -8.424 -1.113 -1.992 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.180 -2.605 -2.160 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.147 -0.400 -1.575 1.00 0.00 C ATOM 0 H VAL A 47 -9.152 1.268 -2.188 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.235 -0.608 -4.082 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.164 -0.976 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.787 -3.016 -1.230 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.118 -3.101 -2.408 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.460 -2.768 -2.962 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.768 -0.842 -0.654 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.399 -0.503 -2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.357 0.657 -1.410 1.00 0.00 H new ATOM 702 N GLY A 48 -11.267 -1.182 -2.848 1.00 0.00 N ATOM 703 CA GLY A 48 -12.517 -1.862 -3.131 1.00 0.00 C ATOM 704 C GLY A 48 -13.045 -2.628 -1.935 1.00 0.00 C ATOM 705 O GLY A 48 -14.057 -2.251 -1.345 1.00 0.00 O ATOM 0 H GLY A 48 -11.252 -0.660 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.261 -1.131 -3.447 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.372 -2.550 -3.964 1.00 0.00 H new ATOM 709 N SER A 49 -12.358 -3.708 -1.576 1.00 0.00 N ATOM 710 CA SER A 49 -12.767 -4.533 -0.445 1.00 0.00 C ATOM 711 C SER A 49 -11.697 -4.533 0.642 1.00 0.00 C ATOM 712 O SER A 49 -11.249 -5.590 1.088 1.00 0.00 O ATOM 713 CB SER A 49 -13.043 -5.966 -0.905 1.00 0.00 C ATOM 714 OG SER A 49 -13.872 -6.648 0.021 1.00 0.00 O ATOM 0 H SER A 49 -11.516 -4.032 -2.052 1.00 0.00 H new ATOM 0 HA SER A 49 -13.682 -4.110 -0.030 1.00 0.00 H new ATOM 0 HB2 SER A 49 -13.522 -5.951 -1.884 1.00 0.00 H new ATOM 0 HB3 SER A 49 -12.101 -6.503 -1.019 1.00 0.00 H new ATOM 0 HG SER A 49 -14.035 -7.561 -0.296 1.00 0.00 H new ATOM 720 N ARG A 50 -11.291 -3.340 1.065 1.00 0.00 N ATOM 721 CA ARG A 50 -10.273 -3.201 2.098 1.00 0.00 C ATOM 722 C ARG A 50 -10.491 -1.927 2.909 1.00 0.00 C ATOM 723 O ARG A 50 -10.936 -0.909 2.378 1.00 0.00 O ATOM 724 CB ARG A 50 -8.878 -3.187 1.471 1.00 0.00 C ATOM 725 CG ARG A 50 -8.512 -4.485 0.770 1.00 0.00 C ATOM 726 CD ARG A 50 -8.257 -5.605 1.767 1.00 0.00 C ATOM 727 NE ARG A 50 -7.674 -6.783 1.131 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.161 -7.805 1.806 1.00 0.00 C ATOM 729 NH1 ARG A 50 -7.160 -7.794 3.132 1.00 0.00 N ATOM 730 NH2 ARG A 50 -6.649 -8.841 1.156 1.00 0.00 N ATOM 0 H ARG A 50 -11.652 -2.456 0.707 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.354 -4.056 2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.819 -2.368 0.754 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.142 -2.984 2.248 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.317 -4.774 0.094 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.623 -4.331 0.159 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.588 -5.248 2.550 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.195 -5.881 2.250 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.660 -6.823 0.112 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.554 -6.999 3.636 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.765 -8.580 3.648 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.649 -8.854 0.136 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.255 -9.625 1.676 1.00 0.00 H new ATOM 744 N THR A 51 -10.173 -1.990 4.198 1.00 0.00 N ATOM 745 CA THR A 51 -10.336 -0.842 5.082 1.00 0.00 C ATOM 746 C THR A 51 -9.010 -0.120 5.295 1.00 0.00 C ATOM 747 O THR A 51 -7.945 -0.659 4.995 1.00 0.00 O ATOM 748 CB THR A 51 -10.904 -1.263 6.450 1.00 0.00 C ATOM 749 OG1 THR A 51 -10.957 -0.133 7.327 1.00 0.00 O ATOM 750 CG2 THR A 51 -10.052 -2.357 7.077 1.00 0.00 C ATOM 0 H THR A 51 -9.801 -2.824 4.653 1.00 0.00 H new ATOM 0 HA THR A 51 -11.041 -0.167 4.597 1.00 0.00 H new ATOM 0 HB THR A 51 -11.911 -1.651 6.296 1.00 0.00 H new ATOM 0 HG1 THR A 51 -11.321 -0.409 8.194 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.473 -2.638 8.042 1.00 0.00 H new ATOM 0 HG22 THR A 51 -10.037 -3.227 6.421 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.035 -1.991 7.217 1.00 0.00 H new ATOM 758 N GLN A 52 -9.083 1.100 5.815 1.00 0.00 N ATOM 759 CA GLN A 52 -7.887 1.895 6.068 1.00 0.00 C ATOM 760 C GLN A 52 -6.805 1.053 6.735 1.00 0.00 C ATOM 761 O GLN A 52 -5.729 0.849 6.172 1.00 0.00 O ATOM 762 CB GLN A 52 -8.227 3.100 6.948 1.00 0.00 C ATOM 763 CG GLN A 52 -9.184 4.082 6.292 1.00 0.00 C ATOM 764 CD GLN A 52 -10.005 4.859 7.302 1.00 0.00 C ATOM 765 OE1 GLN A 52 -11.230 4.736 7.350 1.00 0.00 O ATOM 766 NE2 GLN A 52 -9.334 5.666 8.115 1.00 0.00 N ATOM 0 H GLN A 52 -9.957 1.560 6.069 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.507 2.249 5.110 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.666 2.746 7.881 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.306 3.622 7.207 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.617 4.780 5.676 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.854 3.540 5.625 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.319 5.737 8.040 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -9.833 6.215 8.815 1.00 0.00 H new ATOM 775 N ASP A 53 -7.096 0.567 7.936 1.00 0.00 N ATOM 776 CA ASP A 53 -6.148 -0.254 8.680 1.00 0.00 C ATOM 777 C ASP A 53 -5.428 -1.228 7.752 1.00 0.00 C ATOM 778 O ASP A 53 -4.228 -1.099 7.512 1.00 0.00 O ATOM 779 CB ASP A 53 -6.866 -1.024 9.789 1.00 0.00 C ATOM 780 CG ASP A 53 -7.987 -0.220 10.419 1.00 0.00 C ATOM 781 OD1 ASP A 53 -7.827 1.011 10.560 1.00 0.00 O ATOM 782 OD2 ASP A 53 -9.023 -0.821 10.771 1.00 0.00 O ATOM 0 H ASP A 53 -7.982 0.727 8.416 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.408 0.408 9.129 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.272 -1.950 9.381 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.146 -1.303 10.558 1.00 0.00 H new ATOM 787 N GLU A 54 -6.170 -2.202 7.234 1.00 0.00 N ATOM 788 CA GLU A 54 -5.601 -3.199 6.334 1.00 0.00 C ATOM 789 C GLU A 54 -4.662 -2.547 5.324 1.00 0.00 C ATOM 790 O GLU A 54 -3.476 -2.871 5.264 1.00 0.00 O ATOM 791 CB GLU A 54 -6.714 -3.951 5.601 1.00 0.00 C ATOM 792 CG GLU A 54 -7.368 -5.038 6.438 1.00 0.00 C ATOM 793 CD GLU A 54 -6.584 -6.336 6.423 1.00 0.00 C ATOM 794 OE1 GLU A 54 -5.891 -6.599 5.419 1.00 0.00 O ATOM 795 OE2 GLU A 54 -6.665 -7.088 7.417 1.00 0.00 O ATOM 0 H GLU A 54 -7.165 -2.322 7.422 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.028 -3.907 6.933 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.476 -3.238 5.287 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.303 -4.399 4.696 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.467 -4.690 7.466 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.376 -5.222 6.065 1.00 0.00 H new ATOM 802 N CYS A 55 -5.202 -1.627 4.532 1.00 0.00 N ATOM 803 CA CYS A 55 -4.413 -0.929 3.522 1.00 0.00 C ATOM 804 C CYS A 55 -3.065 -0.497 4.089 1.00 0.00 C ATOM 805 O CYS A 55 -2.030 -0.648 3.438 1.00 0.00 O ATOM 806 CB CYS A 55 -5.176 0.290 3.002 1.00 0.00 C ATOM 807 SG CYS A 55 -6.543 -0.113 1.890 1.00 0.00 S ATOM 0 H CYS A 55 -6.182 -1.347 4.569 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.235 -1.617 2.695 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.566 0.850 3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.479 0.946 2.480 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.673 0.133 2.484 1.00 0.00 H new ATOM 813 N ILE A 56 -3.084 0.041 5.303 1.00 0.00 N ATOM 814 CA ILE A 56 -1.863 0.495 5.956 1.00 0.00 C ATOM 815 C ILE A 56 -0.923 -0.672 6.238 1.00 0.00 C ATOM 816 O ILE A 56 0.278 -0.595 5.974 1.00 0.00 O ATOM 817 CB ILE A 56 -2.169 1.224 7.278 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.072 2.432 7.023 1.00 0.00 C ATOM 819 CG2 ILE A 56 -0.877 1.655 7.957 1.00 0.00 C ATOM 820 CD1 ILE A 56 -3.940 2.799 8.207 1.00 0.00 C ATOM 0 H ILE A 56 -3.932 0.173 5.855 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.379 1.191 5.270 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.693 0.536 7.942 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.453 3.289 6.758 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.711 2.223 6.165 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.110 2.169 8.890 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.267 0.777 8.169 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.327 2.329 7.299 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.553 3.664 7.954 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.585 1.958 8.460 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.307 3.040 9.061 1.00 0.00 H new ATOM 832 N LEU A 57 -1.477 -1.754 6.774 1.00 0.00 N ATOM 833 CA LEU A 57 -0.689 -2.940 7.091 1.00 0.00 C ATOM 834 C LEU A 57 -0.030 -3.506 5.837 1.00 0.00 C ATOM 835 O LEU A 57 1.184 -3.711 5.799 1.00 0.00 O ATOM 836 CB LEU A 57 -1.573 -4.005 7.741 1.00 0.00 C ATOM 837 CG LEU A 57 -2.474 -3.526 8.880 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.488 -4.599 9.246 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.641 -3.140 10.093 1.00 0.00 C ATOM 0 H LEU A 57 -2.469 -1.835 6.998 1.00 0.00 H new ATOM 0 HA LEU A 57 0.094 -2.650 7.792 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.202 -4.447 6.968 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.930 -4.799 8.122 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.017 -2.643 8.542 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.120 -4.240 10.058 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.107 -4.826 8.378 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.965 -5.501 9.565 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.299 -2.802 10.893 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.071 -4.005 10.433 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.955 -2.337 9.823 1.00 0.00 H new ATOM 851 N HIS A 58 -0.838 -3.756 4.811 1.00 0.00 N ATOM 852 CA HIS A 58 -0.332 -4.295 3.554 1.00 0.00 C ATOM 853 C HIS A 58 0.888 -3.514 3.078 1.00 0.00 C ATOM 854 O HIS A 58 1.859 -4.094 2.592 1.00 0.00 O ATOM 855 CB HIS A 58 -1.424 -4.259 2.484 1.00 0.00 C ATOM 856 CG HIS A 58 -1.014 -4.890 1.189 1.00 0.00 C ATOM 857 ND1 HIS A 58 -1.241 -4.512 -0.091 1.00 0.00 N flip ATOM 858 CD2 HIS A 58 -0.281 -6.056 1.118 1.00 0.00 C flip ATOM 859 CE1 HIS A 58 -0.645 -5.445 -0.903 1.00 0.00 C flip ATOM 860 NE2 HIS A 58 -0.073 -6.366 -0.149 1.00 0.00 N flip ATOM 0 H HIS A 58 -1.845 -3.594 4.826 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.034 -5.329 3.725 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.310 -4.769 2.863 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.707 -3.223 2.300 1.00 0.00 H new ATOM 0 HD2 HIS A 58 0.068 -6.626 1.966 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -0.644 -5.428 -1.983 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.442 -7.179 -0.488 1.00 0.00 H new ATOM 869 N PHE A 59 0.832 -2.194 3.221 1.00 0.00 N ATOM 870 CA PHE A 59 1.933 -1.332 2.805 1.00 0.00 C ATOM 871 C PHE A 59 3.154 -1.542 3.695 1.00 0.00 C ATOM 872 O PHE A 59 4.173 -2.077 3.255 1.00 0.00 O ATOM 873 CB PHE A 59 1.503 0.136 2.847 1.00 0.00 C ATOM 874 CG PHE A 59 2.648 1.099 2.716 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.189 1.390 1.474 1.00 0.00 C ATOM 876 CD2 PHE A 59 3.184 1.714 3.837 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.242 2.276 1.351 1.00 0.00 C ATOM 878 CE2 PHE A 59 4.237 2.602 3.719 1.00 0.00 C ATOM 879 CZ PHE A 59 4.767 2.882 2.475 1.00 0.00 C ATOM 0 H PHE A 59 0.036 -1.698 3.622 1.00 0.00 H new ATOM 0 HA PHE A 59 2.202 -1.595 1.782 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.790 0.321 2.044 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.983 0.327 3.786 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.783 0.919 0.591 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.775 1.497 4.813 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.654 2.494 0.377 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.645 3.076 4.599 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.591 3.574 2.381 1.00 0.00 H new ATOM 889 N LEU A 60 3.045 -1.116 4.948 1.00 0.00 N ATOM 890 CA LEU A 60 4.141 -1.256 5.902 1.00 0.00 C ATOM 891 C LEU A 60 4.923 -2.540 5.647 1.00 0.00 C ATOM 892 O LEU A 60 6.147 -2.569 5.779 1.00 0.00 O ATOM 893 CB LEU A 60 3.601 -1.249 7.333 1.00 0.00 C ATOM 894 CG LEU A 60 3.007 0.072 7.820 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.242 -0.132 9.119 1.00 0.00 C ATOM 896 CD2 LEU A 60 4.101 1.114 8.002 1.00 0.00 C ATOM 0 H LEU A 60 2.210 -0.671 5.328 1.00 0.00 H new ATOM 0 HA LEU A 60 4.815 -0.410 5.771 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.835 -2.020 7.415 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.410 -1.531 8.007 1.00 0.00 H new ATOM 0 HG LEU A 60 2.309 0.434 7.065 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.827 0.820 9.450 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.433 -0.844 8.957 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.918 -0.518 9.882 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.660 2.048 8.349 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.823 0.759 8.737 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.605 1.282 7.050 1.00 0.00 H new