USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 353 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 Single : A 19 SER OG : rot 30:sc= 0.0735 USER MOD Single : A 24 LYS NZ :NH3+ -108:sc= -1.45 (180deg=-4.16!) USER MOD Single : A 28 ASN : amide:sc= -2.58! C(o=-2.6!,f=-5.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 74:sc= -4.45! USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.0166) USER MOD Single : A 42 ASN : amide:sc= -0.159 X(o=-0.16,f=-0.0035) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.132 F(o=-0.96,f=-0.13) USER MOD Single : A 46 ASN : amide:sc= -0.122 K(o=-0.12,f=-0.7) USER MOD Single : A 48 LYS NZ :NH3+ 162:sc= -0.0477 (180deg=-0.431) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.44 USER MOD Single : A 54 LYS NZ :NH3+ -153:sc= -0.0982 (180deg=-0.675) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 6.176 3.397 -3.988 1.00 0.49 N ATOM 274 CA SER A 19 4.984 2.657 -4.502 1.00 0.33 C ATOM 275 C SER A 19 4.180 2.110 -3.320 1.00 0.29 C ATOM 276 O SER A 19 2.975 1.959 -3.391 1.00 0.28 O ATOM 277 CB SER A 19 5.445 1.501 -5.391 1.00 0.41 C ATOM 278 OG SER A 19 6.131 2.027 -6.521 1.00 0.80 O ATOM 0 HA SER A 19 4.358 3.331 -5.086 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.100 0.834 -4.831 1.00 0.41 H new ATOM 0 HB3 SER A 19 4.588 0.910 -5.713 1.00 0.41 H new ATOM 0 HG SER A 19 6.559 2.875 -6.279 1.00 0.80 H new ATOM 284 N LEU A 20 4.840 1.812 -2.237 1.00 0.31 N ATOM 285 CA LEU A 20 4.126 1.275 -1.043 1.00 0.32 C ATOM 286 C LEU A 20 3.089 2.298 -0.574 1.00 0.25 C ATOM 287 O LEU A 20 1.939 1.974 -0.354 1.00 0.23 O ATOM 288 CB LEU A 20 5.155 1.030 0.067 1.00 0.41 C ATOM 289 CG LEU A 20 4.474 0.504 1.338 1.00 0.45 C ATOM 290 CD1 LEU A 20 3.745 -0.815 1.045 1.00 0.99 C ATOM 291 CD2 LEU A 20 5.548 0.267 2.408 1.00 1.09 C ATOM 0 H LEU A 20 5.848 1.917 -2.126 1.00 0.31 H new ATOM 0 HA LEU A 20 3.619 0.342 -1.290 1.00 0.32 H new ATOM 0 HB2 LEU A 20 5.901 0.312 -0.275 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.684 1.957 0.290 1.00 0.41 H new ATOM 0 HG LEU A 20 3.745 1.235 1.688 1.00 0.45 H new ATOM 0 HD11 LEU A 20 3.267 -1.176 1.955 1.00 0.99 H new ATOM 0 HD12 LEU A 20 2.988 -0.650 0.278 1.00 0.99 H new ATOM 0 HD13 LEU A 20 4.462 -1.557 0.693 1.00 0.99 H new ATOM 0 HD21 LEU A 20 5.079 -0.107 3.318 1.00 1.09 H new ATOM 0 HD22 LEU A 20 6.269 -0.465 2.044 1.00 1.09 H new ATOM 0 HD23 LEU A 20 6.060 1.205 2.623 1.00 1.09 H new ATOM 303 N ALA A 21 3.486 3.530 -0.421 1.00 0.24 N ATOM 304 CA ALA A 21 2.527 4.574 0.028 1.00 0.22 C ATOM 305 C ALA A 21 1.485 4.824 -1.068 1.00 0.18 C ATOM 306 O ALA A 21 0.316 5.010 -0.796 1.00 0.19 O ATOM 307 CB ALA A 21 3.289 5.869 0.325 1.00 0.27 C ATOM 0 H ALA A 21 4.437 3.859 -0.588 1.00 0.24 H new ATOM 0 HA ALA A 21 2.019 4.237 0.932 1.00 0.22 H new ATOM 0 HB1 ALA A 21 2.588 6.636 0.654 1.00 0.27 H new ATOM 0 HB2 ALA A 21 4.023 5.687 1.110 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.799 6.206 -0.578 1.00 0.27 H new ATOM 313 N GLU A 22 1.904 4.832 -2.304 1.00 0.18 N ATOM 314 CA GLU A 22 0.949 5.067 -3.427 1.00 0.19 C ATOM 315 C GLU A 22 -0.113 3.969 -3.433 1.00 0.18 C ATOM 316 O GLU A 22 -1.272 4.212 -3.708 1.00 0.21 O ATOM 317 CB GLU A 22 1.708 5.050 -4.756 1.00 0.24 C ATOM 318 CG GLU A 22 0.777 5.478 -5.896 1.00 0.50 C ATOM 319 CD GLU A 22 0.401 6.951 -5.729 1.00 0.68 C ATOM 320 OE1 GLU A 22 1.105 7.645 -5.013 1.00 1.27 O ATOM 321 OE2 GLU A 22 -0.584 7.362 -6.320 1.00 1.15 O ATOM 0 H GLU A 22 2.873 4.685 -2.587 1.00 0.18 H new ATOM 0 HA GLU A 22 0.468 6.036 -3.296 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.565 5.722 -4.704 1.00 0.24 H new ATOM 0 HB3 GLU A 22 2.098 4.050 -4.949 1.00 0.24 H new ATOM 0 HG2 GLU A 22 1.269 5.325 -6.857 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.122 4.861 -5.896 1.00 0.50 H new ATOM 328 N ALA A 23 0.274 2.757 -3.147 1.00 0.18 N ATOM 329 CA ALA A 23 -0.714 1.645 -3.150 1.00 0.19 C ATOM 330 C ALA A 23 -1.845 1.980 -2.180 1.00 0.15 C ATOM 331 O ALA A 23 -3.009 1.859 -2.506 1.00 0.16 O ATOM 332 CB ALA A 23 -0.027 0.352 -2.711 1.00 0.23 C ATOM 0 H ALA A 23 1.230 2.490 -2.912 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.119 1.514 -4.153 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.751 -0.463 -2.713 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.784 0.119 -3.401 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.376 0.477 -1.706 1.00 0.23 H new ATOM 338 N LYS A 24 -1.518 2.411 -0.995 1.00 0.15 N ATOM 339 CA LYS A 24 -2.587 2.762 -0.023 1.00 0.18 C ATOM 340 C LYS A 24 -3.392 3.946 -0.564 1.00 0.19 C ATOM 341 O LYS A 24 -4.601 3.991 -0.449 1.00 0.26 O ATOM 342 CB LYS A 24 -1.956 3.133 1.321 1.00 0.22 C ATOM 343 CG LYS A 24 -1.367 1.876 1.971 1.00 0.21 C ATOM 344 CD LYS A 24 -0.949 2.178 3.414 1.00 0.27 C ATOM 345 CE LYS A 24 0.274 3.100 3.439 1.00 0.53 C ATOM 346 NZ LYS A 24 -0.160 4.511 3.236 1.00 1.23 N ATOM 0 H LYS A 24 -0.563 2.535 -0.659 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.250 1.908 0.118 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.176 3.880 1.175 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.705 3.578 1.976 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.102 1.071 1.958 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.506 1.530 1.399 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -1.776 2.647 3.947 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -0.721 1.248 3.935 1.00 0.27 H new ATOM 0 HE2 LYS A 24 0.796 3.003 4.391 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.977 2.809 2.659 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 0.123 4.828 2.287 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 -1.194 4.573 3.327 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.287 5.118 3.952 1.00 1.23 H new ATOM 360 N VAL A 25 -2.733 4.902 -1.160 1.00 0.19 N ATOM 361 CA VAL A 25 -3.466 6.076 -1.712 1.00 0.23 C ATOM 362 C VAL A 25 -4.431 5.597 -2.801 1.00 0.24 C ATOM 363 O VAL A 25 -5.588 5.966 -2.828 1.00 0.27 O ATOM 364 CB VAL A 25 -2.462 7.066 -2.311 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.203 8.151 -3.098 1.00 0.34 C ATOM 366 CG2 VAL A 25 -1.659 7.712 -1.181 1.00 0.29 C ATOM 0 H VAL A 25 -1.721 4.921 -1.288 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.027 6.569 -0.918 1.00 0.23 H new ATOM 0 HB VAL A 25 -1.790 6.536 -2.985 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -2.482 8.851 -3.520 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -3.776 7.690 -3.903 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -3.880 8.686 -2.432 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -0.943 8.418 -1.601 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.336 8.239 -0.509 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.125 6.940 -0.627 1.00 0.29 H new ATOM 376 N LEU A 26 -3.954 4.783 -3.700 1.00 0.22 N ATOM 377 CA LEU A 26 -4.826 4.279 -4.797 1.00 0.25 C ATOM 378 C LEU A 26 -5.929 3.384 -4.222 1.00 0.23 C ATOM 379 O LEU A 26 -7.064 3.426 -4.654 1.00 0.28 O ATOM 380 CB LEU A 26 -3.971 3.470 -5.777 1.00 0.26 C ATOM 381 CG LEU A 26 -3.024 4.400 -6.547 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.018 3.547 -7.326 1.00 0.73 C ATOM 383 CD2 LEU A 26 -3.812 5.297 -7.524 1.00 0.78 C ATOM 0 H LEU A 26 -2.993 4.443 -3.722 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.288 5.122 -5.311 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.395 2.720 -5.235 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.614 2.934 -6.475 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.502 5.044 -5.839 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.339 4.198 -7.878 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.446 2.932 -6.630 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -2.551 2.903 -8.025 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.120 5.948 -8.059 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.349 4.673 -8.238 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.524 5.905 -6.966 1.00 0.78 H new ATOM 395 N ALA A 27 -5.604 2.568 -3.258 1.00 0.18 N ATOM 396 CA ALA A 27 -6.631 1.663 -2.663 1.00 0.18 C ATOM 397 C ALA A 27 -7.676 2.482 -1.900 1.00 0.16 C ATOM 398 O ALA A 27 -8.852 2.180 -1.924 1.00 0.19 O ATOM 399 CB ALA A 27 -5.951 0.687 -1.701 1.00 0.20 C ATOM 0 H ALA A 27 -4.670 2.488 -2.855 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.125 1.111 -3.462 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.699 0.025 -1.265 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.215 0.095 -2.244 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.454 1.245 -0.907 1.00 0.20 H new ATOM 405 N ASN A 28 -7.254 3.503 -1.207 1.00 0.15 N ATOM 406 CA ASN A 28 -8.219 4.328 -0.423 1.00 0.14 C ATOM 407 C ASN A 28 -9.272 4.940 -1.356 1.00 0.15 C ATOM 408 O ASN A 28 -10.441 4.991 -1.032 1.00 0.18 O ATOM 409 CB ASN A 28 -7.449 5.442 0.291 1.00 0.15 C ATOM 410 CG ASN A 28 -8.413 6.306 1.105 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.560 6.474 0.739 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.993 6.859 2.209 1.00 0.22 N ATOM 0 H ASN A 28 -6.281 3.803 -1.149 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.727 3.699 0.308 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.693 5.010 0.947 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.924 6.058 -0.439 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.627 7.432 2.765 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.031 6.718 2.516 1.00 0.22 H new ATOM 419 N ARG A 29 -8.874 5.408 -2.509 1.00 0.18 N ATOM 420 CA ARG A 29 -9.866 6.016 -3.444 1.00 0.22 C ATOM 421 C ARG A 29 -10.785 4.930 -4.015 1.00 0.19 C ATOM 422 O ARG A 29 -11.926 5.180 -4.340 1.00 0.21 O ATOM 423 CB ARG A 29 -9.143 6.726 -4.591 1.00 0.31 C ATOM 424 CG ARG A 29 -8.445 7.980 -4.059 1.00 1.18 C ATOM 425 CD ARG A 29 -7.936 8.818 -5.232 1.00 1.46 C ATOM 426 NE ARG A 29 -7.079 7.979 -6.114 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.795 8.387 -7.321 1.00 2.79 C ATOM 428 NH1 ARG A 29 -7.269 9.523 -7.752 1.00 2.95 N ATOM 429 NH2 ARG A 29 -6.040 7.658 -8.096 1.00 3.73 N ATOM 0 H ARG A 29 -7.910 5.396 -2.843 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.464 6.741 -2.893 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.413 6.056 -5.044 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.855 6.997 -5.371 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -9.137 8.565 -3.454 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.614 7.699 -3.411 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -8.777 9.217 -5.799 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -7.368 9.672 -4.862 1.00 1.46 H new ATOM 0 HE ARG A 29 -6.715 7.088 -5.776 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -7.861 10.091 -7.146 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -7.048 9.843 -8.695 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -5.671 6.769 -7.759 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -5.818 7.977 -9.039 1.00 3.73 H new ATOM 443 N GLU A 30 -10.297 3.730 -4.153 1.00 0.21 N ATOM 444 CA GLU A 30 -11.145 2.640 -4.715 1.00 0.28 C ATOM 445 C GLU A 30 -12.375 2.440 -3.824 1.00 0.27 C ATOM 446 O GLU A 30 -13.471 2.222 -4.298 1.00 0.33 O ATOM 447 CB GLU A 30 -10.328 1.345 -4.778 1.00 0.37 C ATOM 448 CG GLU A 30 -11.177 0.217 -5.374 1.00 0.60 C ATOM 449 CD GLU A 30 -10.347 -1.068 -5.431 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.151 -0.988 -5.201 1.00 1.33 O ATOM 451 OE2 GLU A 30 -10.922 -2.109 -5.704 1.00 1.39 O ATOM 0 H GLU A 30 -9.347 3.455 -3.901 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.472 2.908 -5.720 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -9.435 1.498 -5.384 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -9.992 1.069 -3.779 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -12.070 0.060 -4.769 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -11.514 0.490 -6.374 1.00 0.60 H new ATOM 458 N LEU A 31 -12.195 2.509 -2.538 1.00 0.23 N ATOM 459 CA LEU A 31 -13.341 2.319 -1.604 1.00 0.28 C ATOM 460 C LEU A 31 -14.405 3.377 -1.876 1.00 0.32 C ATOM 461 O LEU A 31 -15.582 3.167 -1.659 1.00 0.43 O ATOM 462 CB LEU A 31 -12.846 2.476 -0.164 1.00 0.26 C ATOM 463 CG LEU A 31 -11.521 1.742 0.004 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.157 1.698 1.486 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.638 0.313 -0.540 1.00 0.33 C ATOM 0 H LEU A 31 -11.298 2.690 -2.088 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.765 1.326 -1.750 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.721 3.532 0.075 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.585 2.077 0.531 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.744 2.268 -0.551 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.210 1.174 1.613 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -11.063 2.715 1.868 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.938 1.174 2.037 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -10.686 -0.203 -0.415 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.415 -0.222 0.006 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -11.896 0.347 -1.598 1.00 0.33 H new ATOM 477 N ASP A 32 -13.991 4.525 -2.323 1.00 0.28 N ATOM 478 CA ASP A 32 -14.961 5.618 -2.584 1.00 0.35 C ATOM 479 C ASP A 32 -15.976 5.163 -3.631 1.00 0.42 C ATOM 480 O ASP A 32 -17.157 5.419 -3.509 1.00 0.54 O ATOM 481 CB ASP A 32 -14.193 6.834 -3.091 1.00 0.38 C ATOM 482 CG ASP A 32 -15.152 8.014 -3.263 1.00 0.54 C ATOM 483 OD1 ASP A 32 -16.345 7.774 -3.355 1.00 1.14 O ATOM 484 OD2 ASP A 32 -14.678 9.137 -3.296 1.00 1.12 O ATOM 0 H ASP A 32 -13.017 4.755 -2.520 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.496 5.875 -1.670 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -13.402 7.095 -2.388 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.712 6.602 -4.041 1.00 0.38 H new ATOM 489 N LYS A 33 -15.544 4.471 -4.649 1.00 0.38 N ATOM 490 CA LYS A 33 -16.519 3.995 -5.667 1.00 0.46 C ATOM 491 C LYS A 33 -17.541 3.089 -4.976 1.00 0.42 C ATOM 492 O LYS A 33 -18.735 3.252 -5.127 1.00 0.46 O ATOM 493 CB LYS A 33 -15.788 3.218 -6.764 1.00 0.58 C ATOM 494 CG LYS A 33 -14.946 4.191 -7.597 1.00 0.74 C ATOM 495 CD LYS A 33 -14.294 3.456 -8.779 1.00 1.34 C ATOM 496 CE LYS A 33 -13.047 2.698 -8.313 1.00 1.16 C ATOM 497 NZ LYS A 33 -12.349 2.121 -9.498 1.00 1.78 N ATOM 0 H LYS A 33 -14.571 4.218 -4.818 1.00 0.38 H new ATOM 0 HA LYS A 33 -17.026 4.845 -6.123 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -15.150 2.454 -6.321 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -16.507 2.703 -7.401 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -15.574 5.002 -7.966 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -14.176 4.643 -6.972 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -15.007 2.760 -9.221 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.024 4.171 -9.556 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -12.379 3.370 -7.775 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -13.327 1.905 -7.620 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -11.502 1.606 -9.185 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -12.989 1.467 -9.993 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -12.069 2.887 -10.143 1.00 1.78 H new ATOM 511 N TYR A 34 -17.076 2.141 -4.208 1.00 0.36 N ATOM 512 CA TYR A 34 -18.011 1.229 -3.490 1.00 0.37 C ATOM 513 C TYR A 34 -18.735 1.999 -2.382 1.00 0.33 C ATOM 514 O TYR A 34 -19.867 1.710 -2.048 1.00 0.55 O ATOM 515 CB TYR A 34 -17.227 0.064 -2.882 1.00 0.40 C ATOM 516 CG TYR A 34 -16.734 -0.835 -3.989 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.531 -1.896 -4.436 1.00 1.10 C ATOM 518 CD2 TYR A 34 -15.484 -0.603 -4.575 1.00 1.03 C ATOM 519 CE1 TYR A 34 -17.076 -2.726 -5.469 1.00 1.25 C ATOM 520 CE2 TYR A 34 -15.029 -1.432 -5.607 1.00 1.16 C ATOM 521 CZ TYR A 34 -15.825 -2.493 -6.054 1.00 0.99 C ATOM 522 OH TYR A 34 -15.377 -3.311 -7.072 1.00 1.20 O ATOM 0 H TYR A 34 -16.085 1.959 -4.047 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.746 0.840 -4.194 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.385 0.441 -2.301 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -17.861 -0.498 -2.196 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.496 -2.074 -3.985 1.00 1.10 H new ATOM 0 HD2 TYR A 34 -14.870 0.216 -4.231 1.00 1.03 H new ATOM 0 HE1 TYR A 34 -17.690 -3.545 -5.814 1.00 1.25 H new ATOM 0 HE2 TYR A 34 -14.064 -1.253 -6.058 1.00 1.16 H new ATOM 0 HH TYR A 34 -14.492 -3.011 -7.367 1.00 1.20 H new ATOM 532 N GLY A 35 -18.084 2.973 -1.797 1.00 0.24 N ATOM 533 CA GLY A 35 -18.721 3.760 -0.698 1.00 0.31 C ATOM 534 C GLY A 35 -18.313 3.166 0.652 1.00 0.31 C ATOM 535 O GLY A 35 -18.602 3.712 1.698 1.00 0.36 O ATOM 0 H GLY A 35 -17.134 3.258 -2.035 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.413 4.804 -0.757 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.806 3.741 -0.803 1.00 0.31 H new ATOM 539 N VAL A 36 -17.633 2.052 0.633 1.00 0.33 N ATOM 540 CA VAL A 36 -17.190 1.415 1.906 1.00 0.38 C ATOM 541 C VAL A 36 -16.021 2.217 2.487 1.00 0.42 C ATOM 542 O VAL A 36 -15.265 1.742 3.310 1.00 0.45 O ATOM 543 CB VAL A 36 -16.762 -0.033 1.613 1.00 0.41 C ATOM 544 CG1 VAL A 36 -15.563 -0.040 0.651 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.386 -0.755 2.917 1.00 0.66 C ATOM 0 H VAL A 36 -17.364 1.553 -0.215 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.003 1.405 2.632 1.00 0.38 H new ATOM 0 HB VAL A 36 -17.598 -0.557 1.150 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.265 -1.069 0.448 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -15.843 0.448 -0.283 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -14.729 0.496 1.105 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -16.085 -1.778 2.693 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -15.560 -0.231 3.398 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -17.246 -0.768 3.587 1.00 0.66 H new ATOM 555 N SER A 37 -15.878 3.437 2.053 1.00 0.55 N ATOM 556 CA SER A 37 -14.768 4.299 2.554 1.00 0.64 C ATOM 557 C SER A 37 -15.138 4.908 3.906 1.00 0.50 C ATOM 558 O SER A 37 -15.843 5.894 3.984 1.00 0.93 O ATOM 559 CB SER A 37 -14.500 5.423 1.552 1.00 0.96 C ATOM 560 OG SER A 37 -14.578 4.902 0.237 1.00 1.56 O ATOM 0 H SER A 37 -16.488 3.880 1.366 1.00 0.55 H new ATOM 0 HA SER A 37 -13.874 3.686 2.671 1.00 0.64 H new ATOM 0 HB2 SER A 37 -15.228 6.224 1.683 1.00 0.96 H new ATOM 0 HB3 SER A 37 -13.515 5.855 1.727 1.00 0.96 H new ATOM 0 HG SER A 37 -15.516 4.736 0.006 1.00 1.56 H new ATOM 566 N ASP A 38 -14.643 4.336 4.963 1.00 0.43 N ATOM 567 CA ASP A 38 -14.924 4.865 6.326 1.00 0.37 C ATOM 568 C ASP A 38 -13.968 4.173 7.289 1.00 0.54 C ATOM 569 O ASP A 38 -12.781 4.414 7.278 1.00 1.41 O ATOM 570 CB ASP A 38 -16.377 4.560 6.726 1.00 0.53 C ATOM 571 CG ASP A 38 -17.324 5.585 6.095 1.00 1.52 C ATOM 572 OD1 ASP A 38 -16.911 6.719 5.919 1.00 2.16 O ATOM 573 OD2 ASP A 38 -18.453 5.220 5.810 1.00 2.35 O ATOM 0 H ASP A 38 -14.045 3.510 4.942 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.786 5.946 6.351 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -16.648 3.555 6.402 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -16.476 4.582 7.811 1.00 0.53 H new ATOM 578 N TYR A 39 -14.460 3.284 8.095 1.00 0.42 N ATOM 579 CA TYR A 39 -13.550 2.556 9.010 1.00 0.33 C ATOM 580 C TYR A 39 -12.528 1.812 8.148 1.00 0.25 C ATOM 581 O TYR A 39 -11.353 1.757 8.449 1.00 0.26 O ATOM 582 CB TYR A 39 -14.364 1.558 9.841 1.00 0.44 C ATOM 583 CG TYR A 39 -13.430 0.631 10.575 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.992 -0.537 9.947 1.00 1.19 C ATOM 585 CD2 TYR A 39 -12.997 0.938 11.870 1.00 1.35 C ATOM 586 CE1 TYR A 39 -12.121 -1.403 10.609 1.00 1.30 C ATOM 587 CE2 TYR A 39 -12.122 0.071 12.535 1.00 1.51 C ATOM 588 CZ TYR A 39 -11.684 -1.102 11.905 1.00 1.02 C ATOM 589 OH TYR A 39 -10.824 -1.959 12.560 1.00 1.27 O ATOM 0 H TYR A 39 -15.446 3.031 8.160 1.00 0.42 H new ATOM 0 HA TYR A 39 -13.043 3.242 9.688 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.996 2.091 10.551 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -15.027 0.985 9.193 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.328 -0.770 8.947 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -13.337 1.841 12.355 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -11.784 -2.306 10.122 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -11.784 0.306 13.534 1.00 1.51 H new ATOM 0 HH TYR A 39 -10.619 -1.601 13.449 1.00 1.27 H new ATOM 599 N TYR A 40 -12.990 1.241 7.072 1.00 0.25 N ATOM 600 CA TYR A 40 -12.091 0.488 6.153 1.00 0.23 C ATOM 601 C TYR A 40 -11.018 1.417 5.567 1.00 0.19 C ATOM 602 O TYR A 40 -9.900 1.006 5.331 1.00 0.19 O ATOM 603 CB TYR A 40 -12.924 -0.090 5.006 1.00 0.29 C ATOM 604 CG TYR A 40 -14.007 -0.980 5.564 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.711 -2.293 5.948 1.00 0.66 C ATOM 606 CD2 TYR A 40 -15.313 -0.490 5.692 1.00 0.80 C ATOM 607 CE1 TYR A 40 -14.720 -3.116 6.460 1.00 0.76 C ATOM 608 CE2 TYR A 40 -16.323 -1.313 6.203 1.00 0.94 C ATOM 609 CZ TYR A 40 -16.026 -2.628 6.587 1.00 0.70 C ATOM 610 OH TYR A 40 -17.021 -3.440 7.091 1.00 0.93 O ATOM 0 H TYR A 40 -13.969 1.264 6.785 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.603 -0.310 6.713 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.367 0.717 4.423 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -12.285 -0.658 4.330 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.704 -2.671 5.849 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -15.541 0.523 5.396 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -14.491 -4.129 6.758 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -17.330 -0.935 6.301 1.00 0.94 H new ATOM 0 HH TYR A 40 -17.867 -2.946 7.113 1.00 0.93 H new ATOM 620 N LYS A 41 -11.346 2.659 5.309 1.00 0.18 N ATOM 621 CA LYS A 41 -10.340 3.581 4.719 1.00 0.17 C ATOM 622 C LYS A 41 -9.190 3.745 5.715 1.00 0.16 C ATOM 623 O LYS A 41 -8.032 3.774 5.349 1.00 0.17 O ATOM 624 CB LYS A 41 -11.030 4.932 4.383 1.00 0.22 C ATOM 625 CG LYS A 41 -10.750 6.008 5.453 1.00 0.79 C ATOM 626 CD LYS A 41 -11.598 7.266 5.184 1.00 1.17 C ATOM 627 CE LYS A 41 -10.898 8.166 4.159 1.00 1.68 C ATOM 628 NZ LYS A 41 -9.835 8.958 4.839 1.00 2.14 N ATOM 0 H LYS A 41 -12.264 3.068 5.482 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.928 3.183 3.791 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -10.680 5.286 3.413 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -12.106 4.778 4.297 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.977 5.613 6.443 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -9.691 6.267 5.449 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -12.582 6.978 4.814 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.754 7.814 6.113 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -10.463 7.560 3.364 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -11.621 8.834 3.691 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -9.074 9.170 4.163 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -10.239 9.847 5.195 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -9.449 8.410 5.634 1.00 2.14 H new ATOM 642 N ASN A 42 -9.510 3.840 6.971 1.00 0.19 N ATOM 643 CA ASN A 42 -8.452 3.986 8.001 1.00 0.21 C ATOM 644 C ASN A 42 -7.647 2.691 8.071 1.00 0.18 C ATOM 645 O ASN A 42 -6.453 2.697 8.293 1.00 0.19 O ATOM 646 CB ASN A 42 -9.090 4.276 9.360 1.00 0.25 C ATOM 647 CG ASN A 42 -9.687 5.685 9.350 1.00 0.32 C ATOM 648 OD1 ASN A 42 -10.856 5.864 9.626 1.00 1.12 O ATOM 649 ND2 ASN A 42 -8.925 6.698 9.042 1.00 1.16 N ATOM 0 H ASN A 42 -10.465 3.823 7.330 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.793 4.814 7.738 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.866 3.541 9.574 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -8.344 4.191 10.150 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -9.311 7.642 9.033 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -7.943 6.546 8.810 1.00 1.16 H new ATOM 656 N LEU A 43 -8.293 1.579 7.882 1.00 0.16 N ATOM 657 CA LEU A 43 -7.571 0.281 7.936 1.00 0.16 C ATOM 658 C LEU A 43 -6.483 0.279 6.858 1.00 0.14 C ATOM 659 O LEU A 43 -5.386 -0.194 7.074 1.00 0.17 O ATOM 660 CB LEU A 43 -8.561 -0.862 7.692 1.00 0.17 C ATOM 661 CG LEU A 43 -7.839 -2.217 7.743 1.00 0.20 C ATOM 662 CD1 LEU A 43 -7.197 -2.431 9.126 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.857 -3.329 7.466 1.00 0.63 C ATOM 0 H LEU A 43 -9.293 1.512 7.692 1.00 0.16 H new ATOM 0 HA LEU A 43 -7.112 0.144 8.915 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.350 -0.835 8.444 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -9.041 -0.735 6.722 1.00 0.17 H new ATOM 0 HG LEU A 43 -7.051 -2.236 6.991 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.689 -3.395 9.146 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.476 -1.637 9.319 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.971 -2.412 9.893 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.357 -4.297 7.499 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.642 -3.300 8.222 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.297 -3.182 6.480 1.00 0.63 H new ATOM 675 N ILE A 44 -6.772 0.804 5.696 1.00 0.13 N ATOM 676 CA ILE A 44 -5.741 0.826 4.619 1.00 0.13 C ATOM 677 C ILE A 44 -4.535 1.622 5.120 1.00 0.14 C ATOM 678 O ILE A 44 -3.400 1.254 4.896 1.00 0.15 O ATOM 679 CB ILE A 44 -6.311 1.504 3.364 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.547 0.744 2.859 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.250 1.520 2.257 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.240 -0.747 2.677 1.00 0.38 C ATOM 0 H ILE A 44 -7.672 1.216 5.448 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.446 -0.193 4.368 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.596 2.524 3.621 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -8.367 0.866 3.566 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.877 1.169 1.911 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.658 2.002 1.369 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.375 2.072 2.600 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.961 0.497 2.015 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.132 -1.261 2.319 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.436 -0.867 1.951 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -6.934 -1.175 3.632 1.00 0.38 H new ATOM 694 N ASN A 45 -4.771 2.704 5.810 1.00 0.15 N ATOM 695 CA ASN A 45 -3.637 3.510 6.338 1.00 0.19 C ATOM 696 C ASN A 45 -2.807 2.630 7.274 1.00 0.20 C ATOM 697 O ASN A 45 -1.593 2.699 7.299 1.00 0.28 O ATOM 698 CB ASN A 45 -4.175 4.728 7.099 1.00 0.22 C ATOM 699 CG ASN A 45 -4.714 5.757 6.101 1.00 0.65 C ATOM 700 OD1 ASN A 45 -4.045 6.000 5.007 1.00 1.46 O flip ATOM 701 ND2 ASN A 45 -5.754 6.346 6.320 1.00 0.94 N flip ATOM 0 H ASN A 45 -5.700 3.064 6.030 1.00 0.15 H new ATOM 0 HA ASN A 45 -3.015 3.862 5.516 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.965 4.422 7.784 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -3.383 5.171 7.703 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -6.277 6.156 7.175 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -6.104 7.030 5.649 1.00 0.94 H new ATOM 708 N ASN A 46 -3.457 1.801 8.043 1.00 0.17 N ATOM 709 CA ASN A 46 -2.724 0.906 8.985 1.00 0.22 C ATOM 710 C ASN A 46 -1.966 -0.168 8.195 1.00 0.24 C ATOM 711 O ASN A 46 -1.045 -0.783 8.696 1.00 0.27 O ATOM 712 CB ASN A 46 -3.729 0.227 9.919 1.00 0.24 C ATOM 713 CG ASN A 46 -4.312 1.260 10.886 1.00 0.41 C ATOM 714 OD1 ASN A 46 -3.598 2.091 11.410 1.00 1.10 O ATOM 715 ND2 ASN A 46 -5.592 1.244 11.141 1.00 1.22 N ATOM 0 H ASN A 46 -4.472 1.704 8.060 1.00 0.17 H new ATOM 0 HA ASN A 46 -2.015 1.496 9.567 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -4.528 -0.233 9.337 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -3.240 -0.572 10.476 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -5.993 1.930 11.781 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -6.191 0.546 10.701 1.00 1.22 H new ATOM 722 N ALA A 47 -2.351 -0.410 6.970 1.00 0.24 N ATOM 723 CA ALA A 47 -1.658 -1.456 6.160 1.00 0.30 C ATOM 724 C ALA A 47 -0.171 -1.114 6.022 1.00 0.51 C ATOM 725 O ALA A 47 0.189 0.012 5.735 1.00 1.49 O ATOM 726 CB ALA A 47 -2.291 -1.520 4.768 1.00 0.21 C ATOM 0 H ALA A 47 -3.115 0.071 6.495 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.760 -2.419 6.660 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.787 -2.283 4.174 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -3.348 -1.771 4.860 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -2.189 -0.552 4.277 1.00 0.21 H new ATOM 732 N LYS A 48 0.693 -2.084 6.222 1.00 0.60 N ATOM 733 CA LYS A 48 2.171 -1.841 6.106 1.00 0.53 C ATOM 734 C LYS A 48 2.763 -2.768 5.040 1.00 0.42 C ATOM 735 O LYS A 48 3.966 -2.860 4.892 1.00 0.51 O ATOM 736 CB LYS A 48 2.852 -2.095 7.468 1.00 0.68 C ATOM 737 CG LYS A 48 2.114 -3.196 8.242 1.00 1.13 C ATOM 738 CD LYS A 48 2.126 -4.498 7.438 1.00 1.72 C ATOM 739 CE LYS A 48 1.635 -5.647 8.320 1.00 2.29 C ATOM 740 NZ LYS A 48 0.279 -5.322 8.848 1.00 2.97 N ATOM 0 H LYS A 48 0.436 -3.041 6.463 1.00 0.60 H new ATOM 0 HA LYS A 48 2.345 -0.806 5.813 1.00 0.53 H new ATOM 0 HB2 LYS A 48 3.891 -2.386 7.313 1.00 0.68 H new ATOM 0 HB3 LYS A 48 2.862 -1.175 8.053 1.00 0.68 H new ATOM 0 HG2 LYS A 48 2.589 -3.352 9.210 1.00 1.13 H new ATOM 0 HG3 LYS A 48 1.087 -2.889 8.437 1.00 1.13 H new ATOM 0 HD2 LYS A 48 1.488 -4.401 6.560 1.00 1.72 H new ATOM 0 HD3 LYS A 48 3.134 -4.706 7.078 1.00 1.72 H new ATOM 0 HE2 LYS A 48 1.601 -6.572 7.745 1.00 2.29 H new ATOM 0 HE3 LYS A 48 2.329 -5.809 9.145 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 -0.181 -6.193 9.183 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 0.366 -4.651 9.638 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 -0.295 -4.896 8.093 1.00 2.97 H new ATOM 754 N THR A 49 1.932 -3.449 4.294 1.00 0.35 N ATOM 755 CA THR A 49 2.450 -4.366 3.230 1.00 0.42 C ATOM 756 C THR A 49 1.586 -4.221 1.974 1.00 0.62 C ATOM 757 O THR A 49 0.408 -4.504 1.985 1.00 1.59 O ATOM 758 CB THR A 49 2.391 -5.813 3.734 1.00 0.45 C ATOM 759 OG1 THR A 49 2.795 -5.854 5.095 1.00 0.57 O ATOM 760 CG2 THR A 49 3.332 -6.682 2.903 1.00 0.48 C ATOM 0 H THR A 49 0.916 -3.411 4.374 1.00 0.35 H new ATOM 0 HA THR A 49 3.482 -4.109 2.992 1.00 0.42 H new ATOM 0 HB THR A 49 1.372 -6.188 3.641 1.00 0.45 H new ATOM 0 HG1 THR A 49 2.757 -6.778 5.420 1.00 0.57 H new ATOM 0 HG21 THR A 49 3.290 -7.710 3.262 1.00 0.48 H new ATOM 0 HG22 THR A 49 3.028 -6.650 1.857 1.00 0.48 H new ATOM 0 HG23 THR A 49 4.351 -6.307 2.996 1.00 0.48 H new ATOM 768 N VAL A 50 2.170 -3.779 0.894 1.00 0.44 N ATOM 769 CA VAL A 50 1.390 -3.603 -0.365 1.00 0.33 C ATOM 770 C VAL A 50 0.794 -4.936 -0.808 1.00 0.37 C ATOM 771 O VAL A 50 -0.317 -4.994 -1.296 1.00 0.40 O ATOM 772 CB VAL A 50 2.306 -3.067 -1.457 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.493 -4.014 -1.648 1.00 0.47 C ATOM 774 CG2 VAL A 50 1.526 -2.956 -2.766 1.00 0.44 C ATOM 0 H VAL A 50 3.157 -3.531 0.829 1.00 0.44 H new ATOM 0 HA VAL A 50 0.580 -2.897 -0.185 1.00 0.33 H new ATOM 0 HB VAL A 50 2.675 -2.083 -1.167 1.00 0.42 H new ATOM 0 HG11 VAL A 50 4.146 -3.626 -2.430 1.00 0.47 H new ATOM 0 HG12 VAL A 50 4.051 -4.091 -0.715 1.00 0.47 H new ATOM 0 HG13 VAL A 50 3.129 -5.000 -1.935 1.00 0.47 H new ATOM 0 HG21 VAL A 50 2.181 -2.572 -3.548 1.00 0.44 H new ATOM 0 HG22 VAL A 50 1.155 -3.940 -3.053 1.00 0.44 H new ATOM 0 HG23 VAL A 50 0.685 -2.276 -2.632 1.00 0.44 H new ATOM 784 N GLU A 51 1.510 -6.009 -0.641 1.00 0.43 N ATOM 785 CA GLU A 51 0.956 -7.322 -1.055 1.00 0.53 C ATOM 786 C GLU A 51 -0.321 -7.551 -0.256 1.00 0.49 C ATOM 787 O GLU A 51 -1.314 -8.035 -0.762 1.00 0.62 O ATOM 788 CB GLU A 51 1.967 -8.430 -0.750 1.00 0.66 C ATOM 789 CG GLU A 51 3.163 -8.304 -1.699 1.00 1.57 C ATOM 790 CD GLU A 51 2.734 -8.677 -3.119 1.00 1.95 C ATOM 791 OE1 GLU A 51 1.745 -9.379 -3.253 1.00 2.14 O ATOM 792 OE2 GLU A 51 3.399 -8.251 -4.048 1.00 2.64 O ATOM 0 H GLU A 51 2.447 -6.034 -0.239 1.00 0.43 H new ATOM 0 HA GLU A 51 0.747 -7.333 -2.125 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.301 -8.358 0.285 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.498 -9.407 -0.866 1.00 0.66 H new ATOM 0 HG2 GLU A 51 3.548 -7.285 -1.681 1.00 1.57 H new ATOM 0 HG3 GLU A 51 3.972 -8.956 -1.370 1.00 1.57 H new ATOM 799 N GLY A 52 -0.299 -7.189 0.995 1.00 0.40 N ATOM 800 CA GLY A 52 -1.503 -7.358 1.848 1.00 0.41 C ATOM 801 C GLY A 52 -2.557 -6.307 1.476 1.00 0.31 C ATOM 802 O GLY A 52 -3.742 -6.536 1.620 1.00 0.35 O ATOM 0 H GLY A 52 0.509 -6.780 1.465 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -1.914 -8.359 1.719 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.232 -7.258 2.899 1.00 0.41 H new ATOM 806 N VAL A 53 -2.149 -5.148 1.013 1.00 0.22 N ATOM 807 CA VAL A 53 -3.159 -4.106 0.660 1.00 0.15 C ATOM 808 C VAL A 53 -4.098 -4.631 -0.433 1.00 0.14 C ATOM 809 O VAL A 53 -5.302 -4.547 -0.311 1.00 0.17 O ATOM 810 CB VAL A 53 -2.444 -2.835 0.173 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.466 -1.858 -0.423 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.737 -2.160 1.357 1.00 0.14 C ATOM 0 H VAL A 53 -1.175 -4.884 0.867 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.749 -3.868 1.545 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.713 -3.107 -0.589 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.953 -0.959 -0.766 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.973 -2.330 -1.264 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.199 -1.589 0.338 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.230 -1.259 1.012 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.472 -1.895 2.117 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -1.006 -2.847 1.784 1.00 0.14 H new ATOM 822 N LYS A 54 -3.568 -5.169 -1.498 1.00 0.18 N ATOM 823 CA LYS A 54 -4.454 -5.685 -2.583 1.00 0.21 C ATOM 824 C LYS A 54 -5.264 -6.880 -2.068 1.00 0.20 C ATOM 825 O LYS A 54 -6.432 -7.025 -2.370 1.00 0.21 O ATOM 826 CB LYS A 54 -3.599 -6.118 -3.787 1.00 0.26 C ATOM 827 CG LYS A 54 -3.206 -4.896 -4.629 1.00 0.30 C ATOM 828 CD LYS A 54 -2.199 -4.033 -3.866 1.00 0.78 C ATOM 829 CE LYS A 54 -1.639 -2.965 -4.806 1.00 1.14 C ATOM 830 NZ LYS A 54 -0.808 -3.616 -5.857 1.00 1.73 N ATOM 0 H LYS A 54 -2.567 -5.274 -1.664 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.139 -4.896 -2.892 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.703 -6.632 -3.439 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -4.155 -6.827 -4.400 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -2.774 -5.221 -5.576 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -4.093 -4.309 -4.868 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -2.681 -3.563 -3.008 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -1.391 -4.653 -3.478 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -2.454 -2.406 -5.266 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -1.039 -2.249 -4.244 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -0.088 -2.946 -6.194 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -0.341 -4.456 -5.459 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -1.415 -3.901 -6.652 1.00 1.73 H new ATOM 844 N ALA A 55 -4.657 -7.737 -1.295 1.00 0.22 N ATOM 845 CA ALA A 55 -5.396 -8.919 -0.768 1.00 0.23 C ATOM 846 C ALA A 55 -6.400 -8.474 0.299 1.00 0.20 C ATOM 847 O ALA A 55 -7.388 -9.134 0.551 1.00 0.19 O ATOM 848 CB ALA A 55 -4.405 -9.910 -0.155 1.00 0.30 C ATOM 0 H ALA A 55 -3.681 -7.670 -1.005 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.933 -9.399 -1.586 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.946 -10.774 0.230 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.697 -10.235 -0.917 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -3.865 -9.428 0.660 1.00 0.30 H new ATOM 854 N LEU A 56 -6.150 -7.362 0.934 1.00 0.20 N ATOM 855 CA LEU A 56 -7.083 -6.877 1.989 1.00 0.21 C ATOM 856 C LEU A 56 -8.390 -6.429 1.343 1.00 0.18 C ATOM 857 O LEU A 56 -9.464 -6.682 1.852 1.00 0.19 O ATOM 858 CB LEU A 56 -6.437 -5.705 2.738 1.00 0.26 C ATOM 859 CG LEU A 56 -7.390 -5.167 3.818 1.00 0.30 C ATOM 860 CD1 LEU A 56 -7.751 -6.281 4.817 1.00 0.34 C ATOM 861 CD2 LEU A 56 -6.709 -4.004 4.561 1.00 0.46 C ATOM 0 H LEU A 56 -5.338 -6.767 0.767 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.292 -7.681 2.695 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.503 -6.029 3.197 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.187 -4.910 2.036 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.306 -4.815 3.343 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.426 -5.885 5.575 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.239 -7.100 4.288 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -6.843 -6.649 5.296 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.381 -3.619 5.328 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -5.790 -4.359 5.028 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.473 -3.209 3.854 1.00 0.46 H new ATOM 873 N ILE A 57 -8.313 -5.778 0.219 1.00 0.16 N ATOM 874 CA ILE A 57 -9.557 -5.332 -0.460 1.00 0.17 C ATOM 875 C ILE A 57 -10.345 -6.572 -0.862 1.00 0.17 C ATOM 876 O ILE A 57 -11.558 -6.593 -0.816 1.00 0.20 O ATOM 877 CB ILE A 57 -9.213 -4.529 -1.717 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.319 -3.331 -1.358 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.502 -4.024 -2.368 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.953 -2.501 -0.233 1.00 0.21 C ATOM 0 H ILE A 57 -7.444 -5.536 -0.258 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.139 -4.701 0.212 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.676 -5.175 -2.412 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.336 -3.684 -1.047 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -8.169 -2.706 -2.238 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -10.258 -3.452 -3.263 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -11.129 -4.873 -2.640 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -11.039 -3.387 -1.665 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.305 -1.658 0.007 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.925 -2.131 -0.558 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.079 -3.124 0.652 1.00 0.21 H new ATOM 892 N ASP A 58 -9.659 -7.608 -1.259 1.00 0.16 N ATOM 893 CA ASP A 58 -10.375 -8.847 -1.668 1.00 0.19 C ATOM 894 C ASP A 58 -11.194 -9.360 -0.485 1.00 0.19 C ATOM 895 O ASP A 58 -12.317 -9.799 -0.637 1.00 0.22 O ATOM 896 CB ASP A 58 -9.361 -9.914 -2.088 1.00 0.21 C ATOM 897 CG ASP A 58 -8.708 -9.506 -3.408 1.00 0.50 C ATOM 898 OD1 ASP A 58 -9.286 -8.686 -4.104 1.00 1.17 O ATOM 899 OD2 ASP A 58 -7.642 -10.022 -3.705 1.00 1.11 O ATOM 0 H ASP A 58 -8.642 -7.650 -1.317 1.00 0.16 H new ATOM 0 HA ASP A 58 -11.034 -8.630 -2.509 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.601 -10.033 -1.316 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.857 -10.878 -2.198 1.00 0.21 H new ATOM 904 N GLU A 59 -10.648 -9.291 0.696 1.00 0.18 N ATOM 905 CA GLU A 59 -11.397 -9.753 1.892 1.00 0.21 C ATOM 906 C GLU A 59 -12.539 -8.779 2.163 1.00 0.24 C ATOM 907 O GLU A 59 -13.634 -9.169 2.516 1.00 0.30 O ATOM 908 CB GLU A 59 -10.458 -9.806 3.099 1.00 0.23 C ATOM 909 CG GLU A 59 -9.460 -10.951 2.915 1.00 0.25 C ATOM 910 CD GLU A 59 -8.519 -11.007 4.120 1.00 0.38 C ATOM 911 OE1 GLU A 59 -8.552 -10.083 4.915 1.00 1.04 O ATOM 912 OE2 GLU A 59 -7.781 -11.973 4.225 1.00 0.98 O ATOM 0 H GLU A 59 -9.711 -8.933 0.883 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.800 -10.751 1.716 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -9.928 -8.859 3.203 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.032 -9.952 4.014 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.991 -11.897 2.811 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.887 -10.804 1.999 1.00 0.25 H new ATOM 919 N ILE A 60 -12.285 -7.508 2.003 1.00 0.23 N ATOM 920 CA ILE A 60 -13.350 -6.503 2.256 1.00 0.27 C ATOM 921 C ILE A 60 -14.429 -6.618 1.178 1.00 0.28 C ATOM 922 O ILE A 60 -15.609 -6.539 1.458 1.00 0.33 O ATOM 923 CB ILE A 60 -12.744 -5.098 2.229 1.00 0.28 C ATOM 924 CG1 ILE A 60 -11.728 -4.966 3.365 1.00 0.29 C ATOM 925 CG2 ILE A 60 -13.852 -4.059 2.413 1.00 0.33 C ATOM 926 CD1 ILE A 60 -10.933 -3.668 3.198 1.00 0.27 C ATOM 0 H ILE A 60 -11.387 -7.125 1.708 1.00 0.23 H new ATOM 0 HA ILE A 60 -13.796 -6.685 3.234 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.249 -4.932 1.272 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.241 -4.968 4.327 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.052 -5.821 3.362 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.420 -3.059 2.394 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.579 -4.156 1.607 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.348 -4.221 3.370 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.210 -3.577 4.009 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.407 -3.684 2.243 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.615 -2.818 3.223 1.00 0.27 H new ATOM 938 N LEU A 61 -14.039 -6.819 -0.052 1.00 0.25 N ATOM 939 CA LEU A 61 -15.052 -6.958 -1.135 1.00 0.30 C ATOM 940 C LEU A 61 -15.809 -8.274 -0.946 1.00 0.33 C ATOM 941 O LEU A 61 -17.008 -8.344 -1.131 1.00 0.46 O ATOM 942 CB LEU A 61 -14.366 -6.945 -2.510 1.00 0.29 C ATOM 943 CG LEU A 61 -13.815 -5.549 -2.836 1.00 0.32 C ATOM 944 CD1 LEU A 61 -13.092 -5.615 -4.185 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.962 -4.517 -2.916 1.00 1.27 C ATOM 0 H LEU A 61 -13.067 -6.893 -0.352 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.749 -6.121 -1.086 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.554 -7.672 -2.523 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -15.077 -7.248 -3.278 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.127 -5.239 -2.049 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.694 -4.631 -4.433 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -12.274 -6.333 -4.125 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.793 -5.928 -4.959 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.552 -3.534 -3.148 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.662 -4.811 -3.698 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.482 -4.476 -1.959 1.00 1.27 H new ATOM 957 N ALA A 62 -15.120 -9.316 -0.572 1.00 0.28 N ATOM 958 CA ALA A 62 -15.799 -10.625 -0.364 1.00 0.32 C ATOM 959 C ALA A 62 -16.790 -10.501 0.796 1.00 0.37 C ATOM 960 O ALA A 62 -17.695 -11.298 0.943 1.00 0.48 O ATOM 961 CB ALA A 62 -14.757 -11.694 -0.034 1.00 0.31 C ATOM 0 H ALA A 62 -14.114 -9.317 -0.401 1.00 0.28 H new ATOM 0 HA ALA A 62 -16.332 -10.909 -1.271 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -15.254 -12.652 0.118 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -14.050 -11.779 -0.859 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.223 -11.414 0.874 1.00 0.31 H new