USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 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 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -150:sc= 0.287 (180deg=0.0433) USER MOD Single : A 28 ASN : amide:sc= -2.36! C(o=-2.4!,f=-5!) USER MOD Single : A 33 LYS NZ :NH3+ 157:sc= -0.101 (180deg=-0.814) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -70:sc= 0.648 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+ 132:sc= 1.22 (180deg=0.739) USER MOD Single : A 42 ASN : amide:sc= -0.785 K(o=-0.78,f=-1.5) USER MOD Single : A 45 ASN : amide:sc= -0.0413 K(o=-0.041,f=-2!) USER MOD Single : A 46 ASN : amide:sc= -0.0185 X(o=-0.019,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot -39:sc= 0.13 USER MOD Single : A 54 LYS NZ :NH3+ 157:sc= -0.144 (180deg=-0.797) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.684 3.246 -3.049 1.00 0.49 N ATOM 274 CA SER A 19 4.862 2.079 -3.467 1.00 0.33 C ATOM 275 C SER A 19 3.691 1.958 -2.503 1.00 0.29 C ATOM 276 O SER A 19 2.549 1.857 -2.904 1.00 0.28 O ATOM 277 CB SER A 19 5.705 0.806 -3.414 1.00 0.41 C ATOM 278 OG SER A 19 4.861 -0.324 -3.595 1.00 0.80 O ATOM 0 HA SER A 19 4.502 2.217 -4.487 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.471 0.830 -4.189 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.223 0.738 -2.457 1.00 0.41 H new ATOM 0 HG SER A 19 5.399 -1.143 -3.563 1.00 0.80 H new ATOM 284 N LEU A 20 3.962 1.992 -1.227 1.00 0.31 N ATOM 285 CA LEU A 20 2.855 1.908 -0.244 1.00 0.32 C ATOM 286 C LEU A 20 1.928 3.098 -0.485 1.00 0.25 C ATOM 287 O LEU A 20 0.725 2.984 -0.434 1.00 0.23 O ATOM 288 CB LEU A 20 3.422 1.985 1.179 1.00 0.41 C ATOM 289 CG LEU A 20 4.360 0.798 1.444 1.00 0.45 C ATOM 290 CD1 LEU A 20 5.097 1.022 2.769 1.00 0.99 C ATOM 291 CD2 LEU A 20 3.558 -0.514 1.517 1.00 1.09 C ATOM 0 H LEU A 20 4.897 2.074 -0.828 1.00 0.31 H new ATOM 0 HA LEU A 20 2.315 0.968 -0.358 1.00 0.32 H new ATOM 0 HB2 LEU A 20 3.963 2.922 1.312 1.00 0.41 H new ATOM 0 HB3 LEU A 20 2.607 1.982 1.903 1.00 0.41 H new ATOM 0 HG LEU A 20 5.079 0.724 0.628 1.00 0.45 H new ATOM 0 HD11 LEU A 20 5.764 0.182 2.961 1.00 0.99 H new ATOM 0 HD12 LEU A 20 5.679 1.941 2.710 1.00 0.99 H new ATOM 0 HD13 LEU A 20 4.372 1.103 3.579 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.237 -1.346 1.705 1.00 1.09 H new ATOM 0 HD22 LEU A 20 2.829 -0.451 2.325 1.00 1.09 H new ATOM 0 HD23 LEU A 20 3.039 -0.676 0.572 1.00 1.09 H new ATOM 303 N ALA A 21 2.491 4.242 -0.758 1.00 0.24 N ATOM 304 CA ALA A 21 1.654 5.443 -1.008 1.00 0.22 C ATOM 305 C ALA A 21 0.737 5.200 -2.208 1.00 0.18 C ATOM 306 O ALA A 21 -0.466 5.348 -2.119 1.00 0.19 O ATOM 307 CB ALA A 21 2.562 6.641 -1.296 1.00 0.27 C ATOM 0 H ALA A 21 3.498 4.395 -0.818 1.00 0.24 H new ATOM 0 HA ALA A 21 1.044 5.645 -0.128 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.951 7.525 -1.480 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.211 6.820 -0.439 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.172 6.432 -2.175 1.00 0.27 H new ATOM 313 N GLU A 22 1.288 4.830 -3.332 1.00 0.18 N ATOM 314 CA GLU A 22 0.428 4.585 -4.521 1.00 0.19 C ATOM 315 C GLU A 22 -0.509 3.416 -4.226 1.00 0.18 C ATOM 316 O GLU A 22 -1.675 3.441 -4.561 1.00 0.21 O ATOM 317 CB GLU A 22 1.308 4.252 -5.729 1.00 0.24 C ATOM 318 CG GLU A 22 0.435 4.071 -6.970 1.00 0.50 C ATOM 319 CD GLU A 22 1.321 3.770 -8.179 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.531 3.844 -8.035 1.00 1.27 O ATOM 321 OE2 GLU A 22 0.776 3.470 -9.228 1.00 1.15 O ATOM 0 H GLU A 22 2.288 4.688 -3.477 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.159 5.476 -4.743 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.031 5.050 -5.895 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.876 3.342 -5.537 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.273 3.257 -6.814 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.150 4.973 -7.150 1.00 0.50 H new ATOM 328 N ALA A 23 -0.005 2.393 -3.593 1.00 0.18 N ATOM 329 CA ALA A 23 -0.867 1.226 -3.269 1.00 0.19 C ATOM 330 C ALA A 23 -2.005 1.675 -2.352 1.00 0.15 C ATOM 331 O ALA A 23 -3.154 1.343 -2.563 1.00 0.16 O ATOM 332 CB ALA A 23 -0.031 0.155 -2.564 1.00 0.23 C ATOM 0 H ALA A 23 0.965 2.316 -3.287 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.283 0.813 -4.188 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.662 -0.701 -2.326 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.780 -0.163 -3.219 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.385 0.566 -1.644 1.00 0.23 H new ATOM 338 N LYS A 24 -1.693 2.433 -1.336 1.00 0.15 N ATOM 339 CA LYS A 24 -2.755 2.906 -0.409 1.00 0.18 C ATOM 340 C LYS A 24 -3.644 3.918 -1.136 1.00 0.19 C ATOM 341 O LYS A 24 -4.850 3.924 -0.981 1.00 0.26 O ATOM 342 CB LYS A 24 -2.101 3.562 0.808 1.00 0.22 C ATOM 343 CG LYS A 24 -1.417 2.489 1.660 1.00 0.21 C ATOM 344 CD LYS A 24 -0.754 3.151 2.868 1.00 0.27 C ATOM 345 CE LYS A 24 -0.068 2.088 3.725 1.00 0.53 C ATOM 346 NZ LYS A 24 0.779 2.752 4.755 1.00 1.23 N ATOM 0 H LYS A 24 -0.748 2.744 -1.110 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.366 2.066 -0.079 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.372 4.305 0.486 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.852 4.087 1.399 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.147 1.750 1.991 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.672 1.958 1.067 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -0.025 3.890 2.535 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.500 3.683 3.459 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.814 1.455 4.205 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.544 1.439 3.098 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.590 2.142 4.983 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.122 3.662 4.388 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.216 2.915 5.614 1.00 1.23 H new ATOM 360 N VAL A 25 -3.060 4.777 -1.930 1.00 0.19 N ATOM 361 CA VAL A 25 -3.876 5.785 -2.665 1.00 0.23 C ATOM 362 C VAL A 25 -4.797 5.084 -3.673 1.00 0.24 C ATOM 363 O VAL A 25 -5.959 5.410 -3.783 1.00 0.27 O ATOM 364 CB VAL A 25 -2.951 6.770 -3.394 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.773 7.651 -4.347 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.238 7.660 -2.362 1.00 0.29 C ATOM 0 H VAL A 25 -2.055 4.823 -2.100 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.490 6.334 -1.951 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.213 6.211 -3.969 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.111 8.348 -4.861 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.277 7.022 -5.080 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.515 8.210 -3.777 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.581 8.360 -2.878 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.979 8.215 -1.786 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.648 7.037 -1.690 1.00 0.29 H new ATOM 376 N LEU A 26 -4.288 4.136 -4.415 1.00 0.22 N ATOM 377 CA LEU A 26 -5.146 3.433 -5.417 1.00 0.25 C ATOM 378 C LEU A 26 -6.210 2.596 -4.701 1.00 0.23 C ATOM 379 O LEU A 26 -7.343 2.517 -5.129 1.00 0.28 O ATOM 380 CB LEU A 26 -4.286 2.518 -6.300 1.00 0.26 C ATOM 381 CG LEU A 26 -3.383 3.349 -7.226 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.492 2.395 -8.029 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.232 4.200 -8.194 1.00 0.78 C ATOM 0 H LEU A 26 -3.320 3.818 -4.372 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.634 4.180 -6.042 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.674 1.870 -5.673 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.929 1.870 -6.896 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.772 4.021 -6.623 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.846 2.971 -8.691 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.880 1.807 -7.345 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.116 1.727 -8.623 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.574 4.781 -8.841 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.855 3.545 -8.804 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.868 4.876 -7.622 1.00 0.78 H new ATOM 395 N ALA A 27 -5.860 1.954 -3.626 1.00 0.18 N ATOM 396 CA ALA A 27 -6.866 1.125 -2.905 1.00 0.18 C ATOM 397 C ALA A 27 -7.861 2.033 -2.169 1.00 0.16 C ATOM 398 O ALA A 27 -9.043 1.759 -2.112 1.00 0.19 O ATOM 399 CB ALA A 27 -6.150 0.227 -1.895 1.00 0.20 C ATOM 0 H ALA A 27 -4.927 1.965 -3.215 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.409 0.511 -3.623 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.883 -0.381 -1.365 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.449 -0.423 -2.419 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.607 0.845 -1.180 1.00 0.20 H new ATOM 405 N ASN A 28 -7.379 3.095 -1.582 1.00 0.15 N ATOM 406 CA ASN A 28 -8.274 4.015 -0.815 1.00 0.14 C ATOM 407 C ASN A 28 -9.341 4.655 -1.718 1.00 0.15 C ATOM 408 O ASN A 28 -10.481 4.799 -1.323 1.00 0.18 O ATOM 409 CB ASN A 28 -7.422 5.117 -0.177 1.00 0.15 C ATOM 410 CG ASN A 28 -8.312 6.053 0.644 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.409 6.385 0.237 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.886 6.489 1.797 1.00 0.22 N ATOM 0 H ASN A 28 -6.396 3.368 -1.600 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.789 3.433 -0.050 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.658 4.674 0.462 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.902 5.681 -0.951 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.473 7.108 2.357 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -6.966 6.211 2.139 1.00 0.22 H new ATOM 419 N ARG A 29 -8.992 5.067 -2.909 1.00 0.18 N ATOM 420 CA ARG A 29 -10.013 5.718 -3.788 1.00 0.22 C ATOM 421 C ARG A 29 -11.159 4.749 -4.090 1.00 0.19 C ATOM 422 O ARG A 29 -12.303 5.147 -4.186 1.00 0.21 O ATOM 423 CB ARG A 29 -9.372 6.188 -5.098 1.00 0.31 C ATOM 424 CG ARG A 29 -8.582 5.046 -5.730 1.00 1.18 C ATOM 425 CD ARG A 29 -7.983 5.513 -7.058 1.00 1.46 C ATOM 426 NE ARG A 29 -9.081 5.924 -7.978 1.00 2.22 N ATOM 427 CZ ARG A 29 -8.811 6.618 -9.049 1.00 2.79 C ATOM 428 NH1 ARG A 29 -7.581 6.964 -9.312 1.00 2.95 N ATOM 429 NH2 ARG A 29 -9.775 6.969 -9.857 1.00 3.73 N ATOM 0 H ARG A 29 -8.057 4.983 -3.309 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.413 6.583 -3.260 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -10.143 6.533 -5.787 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -8.713 7.035 -4.907 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.790 4.721 -5.056 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -9.233 4.187 -5.894 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -7.303 6.348 -6.889 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -7.398 4.711 -7.508 1.00 1.46 H new ATOM 0 HE ARG A 29 -10.045 5.662 -7.770 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -6.828 6.692 -8.680 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -7.372 7.507 -10.150 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -10.737 6.700 -9.650 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -9.566 7.512 -10.695 1.00 3.73 H new ATOM 443 N GLU A 30 -10.875 3.485 -4.247 1.00 0.21 N ATOM 444 CA GLU A 30 -11.972 2.520 -4.547 1.00 0.28 C ATOM 445 C GLU A 30 -12.991 2.543 -3.406 1.00 0.27 C ATOM 446 O GLU A 30 -14.185 2.508 -3.625 1.00 0.33 O ATOM 447 CB GLU A 30 -11.390 1.111 -4.681 1.00 0.37 C ATOM 448 CG GLU A 30 -10.558 1.018 -5.962 1.00 0.60 C ATOM 449 CD GLU A 30 -11.480 1.124 -7.179 1.00 0.64 C ATOM 450 OE1 GLU A 30 -12.661 0.856 -7.027 1.00 1.33 O ATOM 451 OE2 GLU A 30 -10.991 1.477 -8.238 1.00 1.39 O ATOM 0 H GLU A 30 -9.941 3.081 -4.182 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.460 2.801 -5.480 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.770 0.879 -3.815 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -12.194 0.375 -4.703 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -9.815 1.816 -5.985 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -10.013 0.074 -5.987 1.00 0.60 H new ATOM 458 N LEU A 31 -12.525 2.621 -2.194 1.00 0.23 N ATOM 459 CA LEU A 31 -13.459 2.664 -1.033 1.00 0.28 C ATOM 460 C LEU A 31 -14.346 3.889 -1.186 1.00 0.32 C ATOM 461 O LEU A 31 -15.556 3.823 -1.105 1.00 0.43 O ATOM 462 CB LEU A 31 -12.643 2.792 0.256 1.00 0.26 C ATOM 463 CG LEU A 31 -11.439 1.855 0.192 1.00 0.25 C ATOM 464 CD1 LEU A 31 -10.741 1.842 1.549 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.894 0.433 -0.160 1.00 0.33 C ATOM 0 H LEU A 31 -11.534 2.657 -1.954 1.00 0.23 H new ATOM 0 HA LEU A 31 -14.065 1.759 -0.994 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.309 3.821 0.387 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.263 2.546 1.118 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.751 2.208 -0.577 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -9.880 1.174 1.509 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.407 2.850 1.796 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.436 1.493 2.312 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.027 -0.226 -0.203 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.586 0.073 0.602 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.393 0.440 -1.129 1.00 0.33 H new ATOM 477 N ASP A 32 -13.730 5.005 -1.424 1.00 0.28 N ATOM 478 CA ASP A 32 -14.486 6.260 -1.610 1.00 0.35 C ATOM 479 C ASP A 32 -15.426 6.089 -2.805 1.00 0.42 C ATOM 480 O ASP A 32 -16.562 6.519 -2.786 1.00 0.54 O ATOM 481 CB ASP A 32 -13.475 7.374 -1.884 1.00 0.38 C ATOM 482 CG ASP A 32 -12.844 7.848 -0.569 1.00 0.54 C ATOM 483 OD1 ASP A 32 -13.412 7.578 0.476 1.00 1.14 O ATOM 484 OD2 ASP A 32 -11.799 8.476 -0.632 1.00 1.12 O ATOM 0 H ASP A 32 -12.717 5.100 -1.498 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.077 6.506 -0.728 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.699 7.014 -2.560 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.968 8.209 -2.382 1.00 0.38 H new ATOM 489 N LYS A 33 -14.959 5.446 -3.837 1.00 0.38 N ATOM 490 CA LYS A 33 -15.818 5.220 -5.028 1.00 0.46 C ATOM 491 C LYS A 33 -17.041 4.391 -4.617 1.00 0.42 C ATOM 492 O LYS A 33 -18.167 4.738 -4.913 1.00 0.46 O ATOM 493 CB LYS A 33 -15.003 4.474 -6.087 1.00 0.58 C ATOM 494 CG LYS A 33 -15.850 4.249 -7.339 1.00 0.74 C ATOM 495 CD LYS A 33 -15.014 3.503 -8.378 1.00 1.34 C ATOM 496 CE LYS A 33 -15.852 3.273 -9.632 1.00 1.16 C ATOM 497 NZ LYS A 33 -16.357 4.580 -10.139 1.00 1.78 N ATOM 0 H LYS A 33 -14.015 5.066 -3.906 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.158 6.171 -5.438 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.111 5.046 -6.340 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.666 3.517 -5.690 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -16.743 3.675 -7.091 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -16.187 5.204 -7.742 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -14.122 4.078 -8.624 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.677 2.549 -7.973 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -15.252 2.781 -10.398 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -16.688 2.611 -9.407 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -16.578 4.497 -11.152 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -17.216 4.846 -9.617 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -15.629 5.310 -10.002 1.00 1.78 H new ATOM 511 N TYR A 34 -16.827 3.300 -3.924 1.00 0.36 N ATOM 512 CA TYR A 34 -17.974 2.452 -3.483 1.00 0.37 C ATOM 513 C TYR A 34 -18.770 3.181 -2.398 1.00 0.33 C ATOM 514 O TYR A 34 -19.976 3.062 -2.317 1.00 0.55 O ATOM 515 CB TYR A 34 -17.461 1.120 -2.925 1.00 0.40 C ATOM 516 CG TYR A 34 -16.904 0.272 -4.048 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.757 -0.195 -5.056 1.00 1.10 C ATOM 518 CD2 TYR A 34 -15.539 -0.049 -4.083 1.00 1.03 C ATOM 519 CE1 TYR A 34 -17.248 -0.979 -6.098 1.00 1.25 C ATOM 520 CE2 TYR A 34 -15.031 -0.834 -5.126 1.00 1.16 C ATOM 521 CZ TYR A 34 -15.886 -1.299 -6.133 1.00 0.99 C ATOM 522 OH TYR A 34 -15.385 -2.071 -7.160 1.00 1.20 O ATOM 0 H TYR A 34 -15.906 2.961 -3.645 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.617 2.259 -4.341 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.689 1.302 -2.178 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.271 0.589 -2.424 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.808 0.050 -5.029 1.00 1.10 H new ATOM 0 HD2 TYR A 34 -14.880 0.309 -3.306 1.00 1.03 H new ATOM 0 HE1 TYR A 34 -17.907 -1.337 -6.875 1.00 1.25 H new ATOM 0 HE2 TYR A 34 -13.980 -1.081 -5.154 1.00 1.16 H new ATOM 0 HH TYR A 34 -14.422 -2.198 -7.034 1.00 1.20 H new ATOM 532 N GLY A 35 -18.105 3.927 -1.556 1.00 0.24 N ATOM 533 CA GLY A 35 -18.825 4.657 -0.470 1.00 0.31 C ATOM 534 C GLY A 35 -18.906 3.773 0.776 1.00 0.31 C ATOM 535 O GLY A 35 -19.825 3.877 1.564 1.00 0.36 O ATOM 0 H GLY A 35 -17.094 4.063 -1.573 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.305 5.586 -0.236 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.827 4.927 -0.802 1.00 0.31 H new ATOM 539 N VAL A 36 -17.951 2.903 0.963 1.00 0.33 N ATOM 540 CA VAL A 36 -17.976 2.019 2.158 1.00 0.38 C ATOM 541 C VAL A 36 -17.679 2.856 3.407 1.00 0.42 C ATOM 542 O VAL A 36 -17.565 4.064 3.336 1.00 0.45 O ATOM 543 CB VAL A 36 -16.933 0.913 1.995 1.00 0.41 C ATOM 544 CG1 VAL A 36 -17.328 0.018 0.820 1.00 0.71 C ATOM 545 CG2 VAL A 36 -15.561 1.529 1.722 1.00 0.66 C ATOM 0 H VAL A 36 -17.156 2.768 0.339 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.959 1.560 2.263 1.00 0.38 H new ATOM 0 HB VAL A 36 -16.886 0.324 2.911 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -16.587 -0.772 0.700 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -18.304 -0.426 1.013 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.374 0.614 -0.092 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -14.822 0.736 1.607 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -15.603 2.121 0.808 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -15.278 2.170 2.557 1.00 0.66 H new ATOM 555 N SER A 37 -17.571 2.237 4.552 1.00 0.55 N ATOM 556 CA SER A 37 -17.302 3.021 5.794 1.00 0.64 C ATOM 557 C SER A 37 -15.875 3.571 5.762 1.00 0.50 C ATOM 558 O SER A 37 -15.030 3.086 5.038 1.00 0.93 O ATOM 559 CB SER A 37 -17.471 2.116 7.017 1.00 0.96 C ATOM 560 OG SER A 37 -16.420 1.160 7.041 1.00 1.56 O ATOM 0 H SER A 37 -17.657 1.229 4.682 1.00 0.55 H new ATOM 0 HA SER A 37 -18.006 3.851 5.853 1.00 0.64 H new ATOM 0 HB2 SER A 37 -17.457 2.712 7.930 1.00 0.96 H new ATOM 0 HB3 SER A 37 -18.437 1.612 6.980 1.00 0.96 H new ATOM 0 HG SER A 37 -16.546 0.517 6.313 1.00 1.56 H new ATOM 566 N ASP A 38 -15.604 4.583 6.544 1.00 0.43 N ATOM 567 CA ASP A 38 -14.234 5.171 6.563 1.00 0.37 C ATOM 568 C ASP A 38 -13.341 4.346 7.491 1.00 0.54 C ATOM 569 O ASP A 38 -12.162 4.599 7.629 1.00 1.41 O ATOM 570 CB ASP A 38 -14.305 6.611 7.074 1.00 0.53 C ATOM 571 CG ASP A 38 -14.842 6.614 8.507 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.427 5.619 8.901 1.00 2.35 O ATOM 573 OD2 ASP A 38 -14.661 7.612 9.184 1.00 2.16 O ATOM 0 H ASP A 38 -16.274 5.028 7.171 1.00 0.43 H new ATOM 0 HA ASP A 38 -13.820 5.163 5.555 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -13.316 7.069 7.043 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -14.952 7.206 6.430 1.00 0.53 H new ATOM 578 N TYR A 39 -13.890 3.358 8.129 1.00 0.42 N ATOM 579 CA TYR A 39 -13.062 2.520 9.034 1.00 0.33 C ATOM 580 C TYR A 39 -12.082 1.694 8.190 1.00 0.25 C ATOM 581 O TYR A 39 -10.939 1.499 8.553 1.00 0.26 O ATOM 582 CB TYR A 39 -13.978 1.586 9.830 1.00 0.44 C ATOM 583 CG TYR A 39 -13.145 0.567 10.566 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.759 -0.605 9.911 1.00 1.35 C ATOM 585 CD2 TYR A 39 -12.757 0.793 11.891 1.00 1.19 C ATOM 586 CE1 TYR A 39 -11.983 -1.555 10.576 1.00 1.51 C ATOM 587 CE2 TYR A 39 -11.980 -0.160 12.560 1.00 1.30 C ATOM 588 CZ TYR A 39 -11.592 -1.335 11.903 1.00 1.02 C ATOM 589 OH TYR A 39 -10.824 -2.274 12.562 1.00 1.27 O ATOM 0 H TYR A 39 -14.873 3.093 8.065 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.503 3.151 9.725 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.575 2.162 10.537 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.675 1.084 9.159 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.062 -0.776 8.888 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -13.056 1.700 12.396 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -11.684 -2.460 10.068 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -11.679 0.011 13.583 1.00 1.30 H new ATOM 0 HH TYR A 39 -10.640 -1.965 13.474 1.00 1.27 H new ATOM 599 N TYR A 40 -12.538 1.193 7.076 1.00 0.25 N ATOM 600 CA TYR A 40 -11.666 0.357 6.201 1.00 0.23 C ATOM 601 C TYR A 40 -10.537 1.197 5.584 1.00 0.19 C ATOM 602 O TYR A 40 -9.421 0.734 5.461 1.00 0.19 O ATOM 603 CB TYR A 40 -12.513 -0.243 5.076 1.00 0.29 C ATOM 604 CG TYR A 40 -13.511 -1.219 5.659 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.065 -2.407 6.252 1.00 0.66 C ATOM 606 CD2 TYR A 40 -14.884 -0.937 5.608 1.00 0.80 C ATOM 607 CE1 TYR A 40 -13.989 -3.310 6.793 1.00 0.76 C ATOM 608 CE2 TYR A 40 -15.806 -1.841 6.149 1.00 0.94 C ATOM 609 CZ TYR A 40 -15.359 -3.026 6.742 1.00 0.70 C ATOM 610 OH TYR A 40 -16.269 -3.916 7.275 1.00 0.93 O ATOM 0 H TYR A 40 -13.488 1.328 6.730 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.221 -0.432 6.808 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.035 0.548 4.538 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.872 -0.750 4.355 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.008 -2.627 6.292 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -15.230 -0.022 5.151 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -13.644 -4.226 7.250 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -16.863 -1.623 6.108 1.00 0.94 H new ATOM 0 HH TYR A 40 -17.177 -3.566 7.157 1.00 0.93 H new ATOM 620 N LYS A 41 -10.803 2.414 5.181 1.00 0.18 N ATOM 621 CA LYS A 41 -9.718 3.228 4.567 1.00 0.17 C ATOM 622 C LYS A 41 -8.674 3.543 5.630 1.00 0.16 C ATOM 623 O LYS A 41 -7.490 3.579 5.363 1.00 0.17 O ATOM 624 CB LYS A 41 -10.298 4.515 3.932 1.00 0.22 C ATOM 625 CG LYS A 41 -10.646 5.581 4.985 1.00 0.79 C ATOM 626 CD LYS A 41 -10.979 6.904 4.281 1.00 1.17 C ATOM 627 CE LYS A 41 -12.081 6.686 3.238 1.00 1.68 C ATOM 628 NZ LYS A 41 -12.741 7.988 2.935 1.00 2.14 N ATOM 0 H LYS A 41 -11.712 2.871 5.250 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.240 2.665 3.765 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.576 4.927 3.227 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.193 4.265 3.362 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -11.495 5.252 5.585 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -9.808 5.721 5.668 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -11.303 7.643 5.014 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -10.086 7.303 3.799 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -11.657 6.260 2.329 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -12.815 5.972 3.612 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -12.811 8.110 1.905 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -13.694 7.999 3.351 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -12.179 8.764 3.338 1.00 2.14 H new ATOM 642 N ASN A 42 -9.102 3.759 6.841 1.00 0.19 N ATOM 643 CA ASN A 42 -8.127 4.052 7.918 1.00 0.21 C ATOM 644 C ASN A 42 -7.271 2.807 8.148 1.00 0.18 C ATOM 645 O ASN A 42 -6.074 2.887 8.349 1.00 0.19 O ATOM 646 CB ASN A 42 -8.870 4.413 9.206 1.00 0.25 C ATOM 647 CG ASN A 42 -9.546 5.776 9.046 1.00 0.32 C ATOM 648 OD1 ASN A 42 -10.729 5.913 9.285 1.00 1.12 O ATOM 649 ND2 ASN A 42 -8.839 6.800 8.650 1.00 1.16 N ATOM 0 H ASN A 42 -10.081 3.745 7.128 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.495 4.893 7.631 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.615 3.651 9.433 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -8.174 4.438 10.044 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -9.280 7.713 8.542 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -7.845 6.687 8.449 1.00 1.16 H new ATOM 656 N LEU A 43 -7.881 1.653 8.108 1.00 0.16 N ATOM 657 CA LEU A 43 -7.117 0.391 8.312 1.00 0.16 C ATOM 658 C LEU A 43 -6.038 0.268 7.231 1.00 0.14 C ATOM 659 O LEU A 43 -4.923 -0.133 7.501 1.00 0.17 O ATOM 660 CB LEU A 43 -8.084 -0.799 8.248 1.00 0.17 C ATOM 661 CG LEU A 43 -7.332 -2.124 8.454 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.572 -2.108 9.793 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.345 -3.282 8.454 1.00 0.63 C ATOM 0 H LEU A 43 -8.880 1.531 7.942 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.632 0.400 9.288 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.854 -0.690 9.012 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.592 -0.810 7.283 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.613 -2.255 7.645 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.045 -3.053 9.924 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -5.853 -1.289 9.794 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.279 -1.971 10.611 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -7.819 -4.226 8.600 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.062 -3.138 9.262 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -8.872 -3.304 7.500 1.00 0.63 H new ATOM 675 N ILE A 44 -6.351 0.630 6.014 1.00 0.13 N ATOM 676 CA ILE A 44 -5.328 0.550 4.929 1.00 0.13 C ATOM 677 C ILE A 44 -4.150 1.447 5.311 1.00 0.14 C ATOM 678 O ILE A 44 -3.001 1.081 5.165 1.00 0.15 O ATOM 679 CB ILE A 44 -5.945 1.035 3.605 1.00 0.16 C ATOM 680 CG1 ILE A 44 -6.982 0.006 3.094 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.842 1.252 2.555 1.00 0.14 C ATOM 682 CD1 ILE A 44 -6.300 -1.111 2.287 1.00 0.38 C ATOM 0 H ILE A 44 -7.266 0.976 5.725 1.00 0.13 H new ATOM 0 HA ILE A 44 -4.988 -0.478 4.804 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.452 1.984 3.778 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -7.517 -0.426 3.939 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.722 0.509 2.472 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.290 1.595 1.622 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.138 2.001 2.917 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.316 0.314 2.381 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -7.052 -1.820 1.940 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -5.786 -0.678 1.429 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -5.578 -1.628 2.919 1.00 0.38 H new ATOM 694 N ASN A 45 -4.431 2.617 5.809 1.00 0.15 N ATOM 695 CA ASN A 45 -3.340 3.542 6.214 1.00 0.19 C ATOM 696 C ASN A 45 -2.361 2.806 7.136 1.00 0.20 C ATOM 697 O ASN A 45 -1.184 3.104 7.174 1.00 0.28 O ATOM 698 CB ASN A 45 -3.946 4.733 6.961 1.00 0.22 C ATOM 699 CG ASN A 45 -2.877 5.808 7.165 1.00 0.65 C ATOM 700 OD1 ASN A 45 -1.853 5.795 6.511 1.00 1.46 O ATOM 701 ND2 ASN A 45 -3.075 6.746 8.050 1.00 0.94 N ATOM 0 H ASN A 45 -5.376 2.974 5.954 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.808 3.893 5.330 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.784 5.142 6.396 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -4.339 4.409 7.925 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -2.370 7.469 8.193 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.935 6.756 8.599 1.00 0.94 H new ATOM 708 N ASN A 46 -2.844 1.849 7.887 1.00 0.17 N ATOM 709 CA ASN A 46 -1.949 1.095 8.818 1.00 0.22 C ATOM 710 C ASN A 46 -1.360 -0.136 8.118 1.00 0.24 C ATOM 711 O ASN A 46 -0.641 -0.909 8.718 1.00 0.27 O ATOM 712 CB ASN A 46 -2.755 0.641 10.039 1.00 0.24 C ATOM 713 CG ASN A 46 -3.288 1.866 10.785 1.00 0.41 C ATOM 714 OD1 ASN A 46 -4.478 1.997 10.986 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.451 2.774 11.207 1.00 1.22 N ATOM 0 H ASN A 46 -3.821 1.556 7.896 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.134 1.749 9.128 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.583 0.005 9.725 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.127 0.044 10.701 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -2.797 3.594 11.706 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -1.451 2.664 11.038 1.00 1.22 H new ATOM 722 N ALA A 47 -1.656 -0.335 6.861 1.00 0.24 N ATOM 723 CA ALA A 47 -1.100 -1.530 6.157 1.00 0.30 C ATOM 724 C ALA A 47 0.430 -1.465 6.183 1.00 0.51 C ATOM 725 O ALA A 47 1.020 -0.423 5.977 1.00 1.49 O ATOM 726 CB ALA A 47 -1.592 -1.551 4.707 1.00 0.21 C ATOM 0 H ALA A 47 -2.252 0.270 6.296 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.435 -2.437 6.660 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.184 -2.424 4.197 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.681 -1.598 4.693 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.261 -0.646 4.197 1.00 0.21 H new ATOM 732 N LYS A 48 1.077 -2.573 6.456 1.00 0.60 N ATOM 733 CA LYS A 48 2.575 -2.584 6.519 1.00 0.53 C ATOM 734 C LYS A 48 3.171 -3.148 5.227 1.00 0.42 C ATOM 735 O LYS A 48 4.374 -3.181 5.063 1.00 0.51 O ATOM 736 CB LYS A 48 3.015 -3.458 7.696 1.00 0.68 C ATOM 737 CG LYS A 48 2.664 -2.758 9.011 1.00 1.13 C ATOM 738 CD LYS A 48 2.870 -3.722 10.186 1.00 1.72 C ATOM 739 CE LYS A 48 4.358 -4.042 10.348 1.00 2.29 C ATOM 740 NZ LYS A 48 4.594 -4.622 11.701 1.00 2.97 N ATOM 0 H LYS A 48 0.632 -3.473 6.638 1.00 0.60 H new ATOM 0 HA LYS A 48 2.929 -1.561 6.648 1.00 0.53 H new ATOM 0 HB2 LYS A 48 2.522 -4.429 7.646 1.00 0.68 H new ATOM 0 HB3 LYS A 48 4.088 -3.642 7.645 1.00 0.68 H new ATOM 0 HG2 LYS A 48 3.288 -1.874 9.141 1.00 1.13 H new ATOM 0 HG3 LYS A 48 1.629 -2.416 8.986 1.00 1.13 H new ATOM 0 HD2 LYS A 48 2.483 -3.278 11.103 1.00 1.72 H new ATOM 0 HD3 LYS A 48 2.309 -4.641 10.016 1.00 1.72 H new ATOM 0 HE2 LYS A 48 4.676 -4.745 9.578 1.00 2.29 H new ATOM 0 HE3 LYS A 48 4.952 -3.137 10.219 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 5.605 -4.840 11.814 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 4.305 -3.937 12.428 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 4.038 -5.494 11.807 1.00 2.97 H new ATOM 754 N THR A 49 2.361 -3.598 4.307 1.00 0.35 N ATOM 755 CA THR A 49 2.931 -4.155 3.043 1.00 0.42 C ATOM 756 C THR A 49 1.893 -4.095 1.918 1.00 0.62 C ATOM 757 O THR A 49 0.701 -4.106 2.154 1.00 1.59 O ATOM 758 CB THR A 49 3.358 -5.609 3.284 1.00 0.45 C ATOM 759 OG1 THR A 49 3.953 -5.715 4.570 1.00 0.57 O ATOM 760 CG2 THR A 49 4.371 -6.033 2.221 1.00 0.48 C ATOM 0 H THR A 49 1.343 -3.605 4.372 1.00 0.35 H new ATOM 0 HA THR A 49 3.796 -3.562 2.746 1.00 0.42 H new ATOM 0 HB THR A 49 2.484 -6.257 3.227 1.00 0.45 H new ATOM 0 HG1 THR A 49 4.509 -4.926 4.739 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.671 -7.066 2.396 1.00 0.48 H new ATOM 0 HG22 THR A 49 3.918 -5.949 1.233 1.00 0.48 H new ATOM 0 HG23 THR A 49 5.247 -5.386 2.275 1.00 0.48 H new ATOM 768 N VAL A 50 2.346 -4.030 0.694 1.00 0.44 N ATOM 769 CA VAL A 50 1.404 -3.964 -0.461 1.00 0.33 C ATOM 770 C VAL A 50 0.543 -5.230 -0.498 1.00 0.37 C ATOM 771 O VAL A 50 -0.644 -5.174 -0.752 1.00 0.40 O ATOM 772 CB VAL A 50 2.209 -3.868 -1.756 1.00 0.42 C ATOM 773 CG1 VAL A 50 1.280 -4.008 -2.966 1.00 0.47 C ATOM 774 CG2 VAL A 50 2.931 -2.519 -1.816 1.00 0.44 C ATOM 0 H VAL A 50 3.335 -4.020 0.444 1.00 0.44 H new ATOM 0 HA VAL A 50 0.760 -3.091 -0.356 1.00 0.33 H new ATOM 0 HB VAL A 50 2.943 -4.674 -1.777 1.00 0.42 H new ATOM 0 HG11 VAL A 50 1.864 -3.938 -3.883 1.00 0.47 H new ATOM 0 HG12 VAL A 50 0.777 -4.974 -2.929 1.00 0.47 H new ATOM 0 HG13 VAL A 50 0.536 -3.211 -2.948 1.00 0.47 H new ATOM 0 HG21 VAL A 50 3.504 -2.454 -2.741 1.00 0.44 H new ATOM 0 HG22 VAL A 50 2.198 -1.713 -1.786 1.00 0.44 H new ATOM 0 HG23 VAL A 50 3.605 -2.429 -0.964 1.00 0.44 H new ATOM 784 N GLU A 51 1.127 -6.370 -0.250 1.00 0.43 N ATOM 785 CA GLU A 51 0.327 -7.623 -0.277 1.00 0.53 C ATOM 786 C GLU A 51 -0.774 -7.503 0.769 1.00 0.49 C ATOM 787 O GLU A 51 -1.881 -7.970 0.585 1.00 0.62 O ATOM 788 CB GLU A 51 1.228 -8.825 0.029 1.00 0.66 C ATOM 789 CG GLU A 51 1.866 -8.668 1.414 1.00 1.57 C ATOM 790 CD GLU A 51 2.768 -9.870 1.697 1.00 1.95 C ATOM 791 OE1 GLU A 51 2.706 -10.825 0.941 1.00 2.64 O ATOM 792 OE2 GLU A 51 3.507 -9.816 2.668 1.00 2.14 O ATOM 0 H GLU A 51 2.117 -6.486 -0.031 1.00 0.43 H new ATOM 0 HA GLU A 51 -0.112 -7.773 -1.263 1.00 0.53 H new ATOM 0 HB2 GLU A 51 0.645 -9.745 -0.009 1.00 0.66 H new ATOM 0 HB3 GLU A 51 2.005 -8.909 -0.730 1.00 0.66 H new ATOM 0 HG2 GLU A 51 2.446 -7.746 1.457 1.00 1.57 H new ATOM 0 HG3 GLU A 51 1.091 -8.593 2.177 1.00 1.57 H new ATOM 799 N GLY A 52 -0.483 -6.849 1.855 1.00 0.40 N ATOM 800 CA GLY A 52 -1.514 -6.661 2.902 1.00 0.41 C ATOM 801 C GLY A 52 -2.565 -5.690 2.367 1.00 0.31 C ATOM 802 O GLY A 52 -3.743 -5.825 2.626 1.00 0.35 O ATOM 0 H GLY A 52 0.427 -6.437 2.061 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -1.974 -7.615 3.159 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.063 -6.269 3.814 1.00 0.41 H new ATOM 806 N VAL A 53 -2.140 -4.706 1.618 1.00 0.22 N ATOM 807 CA VAL A 53 -3.106 -3.717 1.064 1.00 0.15 C ATOM 808 C VAL A 53 -4.007 -4.395 0.023 1.00 0.14 C ATOM 809 O VAL A 53 -5.212 -4.269 0.057 1.00 0.17 O ATOM 810 CB VAL A 53 -2.324 -2.573 0.407 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.277 -1.669 -0.385 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.626 -1.749 1.492 1.00 0.14 C ATOM 0 H VAL A 53 -1.164 -4.546 1.367 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.730 -3.324 1.867 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.583 -2.992 -0.274 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.711 -0.860 -0.847 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.773 -2.254 -1.160 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.025 -1.250 0.288 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.069 -0.935 1.029 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.372 -1.338 2.172 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.940 -2.387 2.049 1.00 0.14 H new ATOM 822 N LYS A 54 -3.427 -5.099 -0.912 1.00 0.18 N ATOM 823 CA LYS A 54 -4.249 -5.768 -1.966 1.00 0.21 C ATOM 824 C LYS A 54 -5.056 -6.927 -1.373 1.00 0.20 C ATOM 825 O LYS A 54 -6.195 -7.148 -1.736 1.00 0.21 O ATOM 826 CB LYS A 54 -3.324 -6.310 -3.058 1.00 0.26 C ATOM 827 CG LYS A 54 -4.165 -6.804 -4.237 1.00 0.30 C ATOM 828 CD LYS A 54 -3.244 -7.347 -5.330 1.00 0.78 C ATOM 829 CE LYS A 54 -4.088 -7.834 -6.508 1.00 1.14 C ATOM 830 NZ LYS A 54 -4.908 -6.704 -7.030 1.00 1.73 N ATOM 0 H LYS A 54 -2.420 -5.241 -0.993 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.941 -5.037 -2.384 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.637 -5.531 -3.388 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -2.716 -7.124 -2.664 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -4.852 -7.583 -3.906 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -4.772 -5.989 -4.631 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -2.554 -6.570 -5.659 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -2.639 -8.165 -4.938 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -3.443 -8.224 -7.295 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -4.735 -8.652 -6.192 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -5.170 -6.893 -8.019 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -5.770 -6.606 -6.456 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -4.357 -5.823 -6.980 1.00 1.73 H new ATOM 844 N ALA A 55 -4.474 -7.680 -0.484 1.00 0.22 N ATOM 845 CA ALA A 55 -5.204 -8.839 0.109 1.00 0.23 C ATOM 846 C ALA A 55 -6.328 -8.357 1.030 1.00 0.20 C ATOM 847 O ALA A 55 -7.323 -9.032 1.210 1.00 0.19 O ATOM 848 CB ALA A 55 -4.224 -9.694 0.914 1.00 0.30 C ATOM 0 H ALA A 55 -3.523 -7.545 -0.140 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.641 -9.427 -0.698 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.753 -10.542 1.349 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.434 -10.058 0.257 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -3.786 -9.093 1.710 1.00 0.30 H new ATOM 854 N LEU A 56 -6.183 -7.206 1.624 1.00 0.20 N ATOM 855 CA LEU A 56 -7.248 -6.706 2.540 1.00 0.21 C ATOM 856 C LEU A 56 -8.478 -6.329 1.713 1.00 0.18 C ATOM 857 O LEU A 56 -9.600 -6.609 2.086 1.00 0.19 O ATOM 858 CB LEU A 56 -6.739 -5.467 3.292 1.00 0.26 C ATOM 859 CG LEU A 56 -7.742 -5.037 4.384 1.00 0.30 C ATOM 860 CD1 LEU A 56 -7.552 -5.892 5.650 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.529 -3.552 4.729 1.00 0.46 C ATOM 0 H LEU A 56 -5.377 -6.591 1.516 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.509 -7.482 3.260 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.772 -5.683 3.745 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.586 -4.648 2.590 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.754 -5.182 4.007 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.266 -5.578 6.412 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -7.718 -6.942 5.408 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -6.538 -5.762 6.028 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -8.239 -3.252 5.500 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.513 -3.406 5.095 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -7.685 -2.945 3.837 1.00 0.46 H new ATOM 873 N ILE A 57 -8.273 -5.708 0.587 1.00 0.16 N ATOM 874 CA ILE A 57 -9.425 -5.324 -0.273 1.00 0.17 C ATOM 875 C ILE A 57 -10.077 -6.594 -0.807 1.00 0.17 C ATOM 876 O ILE A 57 -11.281 -6.678 -0.941 1.00 0.20 O ATOM 877 CB ILE A 57 -8.940 -4.482 -1.455 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.249 -3.199 -0.959 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.129 -4.115 -2.340 1.00 0.23 C ATOM 880 CD1 ILE A 57 -9.165 -2.412 -0.010 1.00 0.21 C ATOM 0 H ILE A 57 -7.356 -5.449 0.224 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.138 -4.743 0.312 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.220 -5.065 -2.029 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.322 -3.456 -0.446 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.979 -2.575 -1.811 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.784 -3.515 -3.182 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.601 -5.025 -2.711 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.852 -3.543 -1.759 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.653 -1.510 0.326 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -10.080 -2.136 -0.534 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.413 -3.031 0.852 1.00 0.21 H new ATOM 892 N ASP A 58 -9.288 -7.582 -1.124 1.00 0.16 N ATOM 893 CA ASP A 58 -9.870 -8.841 -1.663 1.00 0.19 C ATOM 894 C ASP A 58 -10.827 -9.435 -0.630 1.00 0.19 C ATOM 895 O ASP A 58 -11.889 -9.925 -0.963 1.00 0.22 O ATOM 896 CB ASP A 58 -8.749 -9.841 -1.952 1.00 0.21 C ATOM 897 CG ASP A 58 -7.930 -9.361 -3.151 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.441 -8.552 -3.907 1.00 1.11 O ATOM 899 OD2 ASP A 58 -6.805 -9.811 -3.294 1.00 1.17 O ATOM 0 H ASP A 58 -8.272 -7.573 -1.034 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.411 -8.628 -2.585 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.106 -9.945 -1.078 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.170 -10.825 -2.157 1.00 0.21 H new ATOM 904 N GLU A 59 -10.469 -9.384 0.622 1.00 0.18 N ATOM 905 CA GLU A 59 -11.369 -9.931 1.671 1.00 0.21 C ATOM 906 C GLU A 59 -12.589 -9.024 1.790 1.00 0.24 C ATOM 907 O GLU A 59 -13.704 -9.475 1.960 1.00 0.30 O ATOM 908 CB GLU A 59 -10.629 -9.977 3.010 1.00 0.23 C ATOM 909 CG GLU A 59 -9.546 -11.058 2.961 1.00 0.25 C ATOM 910 CD GLU A 59 -10.199 -12.441 2.902 1.00 0.38 C ATOM 911 OE1 GLU A 59 -10.927 -12.770 3.824 1.00 1.04 O ATOM 912 OE2 GLU A 59 -9.958 -13.147 1.937 1.00 0.98 O ATOM 0 H GLU A 59 -9.593 -8.988 0.963 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.682 -10.940 1.404 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.179 -9.007 3.222 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.330 -10.187 3.818 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -8.909 -10.909 2.089 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.906 -10.985 3.840 1.00 0.25 H new ATOM 919 N ILE A 60 -12.377 -7.737 1.712 1.00 0.23 N ATOM 920 CA ILE A 60 -13.512 -6.787 1.830 1.00 0.27 C ATOM 921 C ILE A 60 -14.412 -6.889 0.598 1.00 0.28 C ATOM 922 O ILE A 60 -15.623 -6.908 0.705 1.00 0.33 O ATOM 923 CB ILE A 60 -12.966 -5.364 1.956 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.191 -5.238 3.270 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.126 -4.367 1.951 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.418 -3.917 3.285 1.00 0.27 C ATOM 0 H ILE A 60 -11.463 -7.306 1.571 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.099 -7.034 2.715 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.304 -5.151 1.116 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.879 -5.278 4.115 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.502 -6.076 3.379 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.735 -3.353 2.041 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.682 -4.460 1.018 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.789 -4.576 2.791 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.867 -3.829 4.221 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.719 -3.895 2.449 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.117 -3.085 3.196 1.00 0.27 H new ATOM 938 N LEU A 61 -13.839 -6.965 -0.573 1.00 0.25 N ATOM 939 CA LEU A 61 -14.677 -7.076 -1.799 1.00 0.30 C ATOM 940 C LEU A 61 -15.339 -8.455 -1.833 1.00 0.33 C ATOM 941 O LEU A 61 -16.465 -8.604 -2.266 1.00 0.46 O ATOM 942 CB LEU A 61 -13.812 -6.886 -3.057 1.00 0.29 C ATOM 943 CG LEU A 61 -13.336 -5.429 -3.191 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.492 -5.307 -4.466 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.537 -4.463 -3.276 1.00 1.27 C ATOM 0 H LEU A 61 -12.832 -6.955 -0.732 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.442 -6.299 -1.781 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -12.949 -7.550 -3.012 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.385 -7.167 -3.941 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.746 -5.164 -2.314 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.146 -4.279 -4.576 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.632 -5.974 -4.399 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.097 -5.581 -5.330 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.175 -3.439 -3.370 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.145 -4.714 -4.145 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.141 -4.553 -2.373 1.00 1.27 H new ATOM 957 N ALA A 62 -14.650 -9.467 -1.382 1.00 0.28 N ATOM 958 CA ALA A 62 -15.241 -10.835 -1.389 1.00 0.32 C ATOM 959 C ALA A 62 -16.515 -10.854 -0.540 1.00 0.37 C ATOM 960 O ALA A 62 -17.496 -11.480 -0.891 1.00 0.48 O ATOM 961 CB ALA A 62 -14.231 -11.828 -0.809 1.00 0.31 C ATOM 0 H ALA A 62 -13.703 -9.406 -1.009 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.486 -11.115 -2.413 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.662 -12.829 -0.813 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.324 -11.820 -1.414 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -13.987 -11.543 0.214 1.00 0.31 H new