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 Set 1.1: A 28 ASN : amide:sc= -3.19! C(o=-3.4!,f=-5.5!) USER MOD Set 1.2: A 41 LYS NZ :NH3+ -140:sc= -0.213 (180deg=-1.33!) USER MOD Single : A 19 SER OG : rot 35:sc= 0.0113 USER MOD Single : A 24 LYS NZ :NH3+ 143:sc= -2.83 (180deg=-4.38!) USER MOD Single : A 33 LYS NZ :NH3+ -105:sc= -1.93 (180deg=-4.77!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -97:sc= 0.909 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 42 ASN : amide:sc= -0.0369 K(o=-0.037,f=-2.2!) USER MOD Single : A 45 ASN : amide:sc= -0.0531 K(o=-0.053,f=-1.9!) USER MOD Single : A 46 ASN : amide:sc= -5.16! C(o=-5.2!,f=-11!) USER MOD Single : A 48 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.205) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.44 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.628 3.795 -3.443 1.00 0.49 N ATOM 274 CA SER A 19 4.913 2.546 -3.828 1.00 0.33 C ATOM 275 C SER A 19 3.871 2.188 -2.765 1.00 0.29 C ATOM 276 O SER A 19 2.765 1.796 -3.084 1.00 0.28 O ATOM 277 CB SER A 19 5.923 1.406 -3.953 1.00 0.41 C ATOM 278 OG SER A 19 6.746 1.632 -5.091 1.00 0.80 O ATOM 0 HA SER A 19 4.409 2.701 -4.782 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.535 1.346 -3.053 1.00 0.41 H new ATOM 0 HB3 SER A 19 5.403 0.453 -4.049 1.00 0.41 H new ATOM 0 HG SER A 19 6.906 2.593 -5.194 1.00 0.80 H new ATOM 284 N LEU A 20 4.196 2.327 -1.507 1.00 0.31 N ATOM 285 CA LEU A 20 3.193 1.996 -0.454 1.00 0.32 C ATOM 286 C LEU A 20 2.084 3.044 -0.476 1.00 0.25 C ATOM 287 O LEU A 20 0.919 2.734 -0.335 1.00 0.23 O ATOM 288 CB LEU A 20 3.853 2.005 0.930 1.00 0.41 C ATOM 289 CG LEU A 20 4.919 0.906 1.023 1.00 0.45 C ATOM 290 CD1 LEU A 20 5.617 1.003 2.383 1.00 0.99 C ATOM 291 CD2 LEU A 20 4.268 -0.482 0.870 1.00 1.09 C ATOM 0 H LEU A 20 5.101 2.651 -1.166 1.00 0.31 H new ATOM 0 HA LEU A 20 2.785 1.005 -0.651 1.00 0.32 H new ATOM 0 HB2 LEU A 20 4.308 2.978 1.116 1.00 0.41 H new ATOM 0 HB3 LEU A 20 3.097 1.853 1.701 1.00 0.41 H new ATOM 0 HG LEU A 20 5.647 1.039 0.223 1.00 0.45 H new ATOM 0 HD11 LEU A 20 6.377 0.225 2.458 1.00 0.99 H new ATOM 0 HD12 LEU A 20 6.088 1.981 2.481 1.00 0.99 H new ATOM 0 HD13 LEU A 20 4.884 0.872 3.179 1.00 0.99 H new ATOM 0 HD21 LEU A 20 5.035 -1.253 0.938 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.534 -0.629 1.663 1.00 1.09 H new ATOM 0 HD23 LEU A 20 3.773 -0.547 -0.099 1.00 1.09 H new ATOM 303 N ALA A 21 2.437 4.287 -0.649 1.00 0.24 N ATOM 304 CA ALA A 21 1.404 5.351 -0.672 1.00 0.22 C ATOM 305 C ALA A 21 0.554 5.224 -1.933 1.00 0.18 C ATOM 306 O ALA A 21 -0.655 5.284 -1.883 1.00 0.19 O ATOM 307 CB ALA A 21 2.080 6.723 -0.644 1.00 0.27 C ATOM 0 H ALA A 21 3.397 4.609 -0.775 1.00 0.24 H new ATOM 0 HA ALA A 21 0.762 5.245 0.203 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.320 7.504 -0.661 1.00 0.27 H new ATOM 0 HB2 ALA A 21 2.676 6.817 0.264 1.00 0.27 H new ATOM 0 HB3 ALA A 21 2.727 6.828 -1.515 1.00 0.27 H new ATOM 313 N GLU A 22 1.170 5.052 -3.069 1.00 0.18 N ATOM 314 CA GLU A 22 0.370 4.930 -4.317 1.00 0.19 C ATOM 315 C GLU A 22 -0.566 3.726 -4.206 1.00 0.18 C ATOM 316 O GLU A 22 -1.742 3.815 -4.498 1.00 0.21 O ATOM 317 CB GLU A 22 1.305 4.754 -5.516 1.00 0.24 C ATOM 318 CG GLU A 22 0.501 4.853 -6.814 1.00 0.50 C ATOM 319 CD GLU A 22 -0.026 6.279 -6.989 1.00 0.68 C ATOM 320 OE1 GLU A 22 0.520 7.172 -6.361 1.00 1.27 O ATOM 321 OE2 GLU A 22 -0.969 6.453 -7.743 1.00 1.15 O ATOM 0 H GLU A 22 2.181 4.991 -3.186 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.222 5.834 -4.458 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.082 5.518 -5.499 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.806 3.788 -5.460 1.00 0.24 H new ATOM 0 HG2 GLU A 22 1.128 4.580 -7.663 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.330 4.148 -6.792 1.00 0.50 H new ATOM 328 N ALA A 23 -0.059 2.602 -3.779 1.00 0.18 N ATOM 329 CA ALA A 23 -0.931 1.403 -3.644 1.00 0.19 C ATOM 330 C ALA A 23 -2.056 1.714 -2.657 1.00 0.15 C ATOM 331 O ALA A 23 -3.216 1.468 -2.922 1.00 0.16 O ATOM 332 CB ALA A 23 -0.107 0.222 -3.125 1.00 0.23 C ATOM 0 H ALA A 23 0.917 2.463 -3.519 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.353 1.145 -4.615 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.748 -0.654 -3.027 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.699 0.005 -3.826 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.315 0.473 -2.152 1.00 0.23 H new ATOM 338 N LYS A 24 -1.719 2.251 -1.516 1.00 0.15 N ATOM 339 CA LYS A 24 -2.764 2.577 -0.508 1.00 0.18 C ATOM 340 C LYS A 24 -3.610 3.755 -1.006 1.00 0.19 C ATOM 341 O LYS A 24 -4.814 3.778 -0.839 1.00 0.26 O ATOM 342 CB LYS A 24 -2.087 2.950 0.814 1.00 0.22 C ATOM 343 CG LYS A 24 -1.450 1.700 1.432 1.00 0.21 C ATOM 344 CD LYS A 24 -0.963 2.006 2.855 1.00 0.27 C ATOM 345 CE LYS A 24 0.256 2.938 2.821 1.00 0.53 C ATOM 346 NZ LYS A 24 -0.196 4.346 2.631 1.00 1.23 N ATOM 0 H LYS A 24 -0.764 2.478 -1.239 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.410 1.712 -0.357 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.327 3.712 0.643 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.817 3.377 1.501 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.175 0.886 1.454 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.614 1.366 0.817 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -1.766 2.470 3.428 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -0.703 1.078 3.364 1.00 0.27 H new ATOM 0 HE2 LYS A 24 0.821 2.849 3.749 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.926 2.648 2.011 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 0.408 4.983 3.189 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 -0.129 4.599 1.624 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 -1.182 4.440 2.947 1.00 1.23 H new ATOM 360 N VAL A 25 -2.994 4.736 -1.615 1.00 0.19 N ATOM 361 CA VAL A 25 -3.772 5.907 -2.117 1.00 0.23 C ATOM 362 C VAL A 25 -4.727 5.468 -3.234 1.00 0.24 C ATOM 363 O VAL A 25 -5.899 5.785 -3.213 1.00 0.27 O ATOM 364 CB VAL A 25 -2.809 6.987 -2.638 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.592 8.065 -3.402 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.077 7.642 -1.451 1.00 0.29 C ATOM 0 H VAL A 25 -1.989 4.776 -1.786 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.360 6.320 -1.298 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.086 6.522 -3.308 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -2.902 8.826 -3.767 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.110 7.609 -4.246 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.321 8.526 -2.736 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.395 8.407 -1.822 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.806 8.099 -0.782 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.512 6.884 -0.909 1.00 0.29 H new ATOM 376 N LEU A 26 -4.243 4.753 -4.213 1.00 0.22 N ATOM 377 CA LEU A 26 -5.140 4.318 -5.323 1.00 0.25 C ATOM 378 C LEU A 26 -6.213 3.366 -4.791 1.00 0.23 C ATOM 379 O LEU A 26 -7.358 3.424 -5.190 1.00 0.28 O ATOM 380 CB LEU A 26 -4.327 3.586 -6.398 1.00 0.26 C ATOM 381 CG LEU A 26 -3.363 4.548 -7.106 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.556 3.753 -8.139 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.144 5.676 -7.812 1.00 0.78 C ATOM 0 H LEU A 26 -3.272 4.452 -4.293 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.611 5.203 -5.751 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.764 2.771 -5.942 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -5.002 3.138 -7.128 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.697 5.002 -6.372 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.865 4.421 -8.653 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.994 2.967 -7.635 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.235 3.305 -8.865 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.444 6.348 -8.308 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.818 5.244 -8.551 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.722 6.234 -7.076 1.00 0.78 H new ATOM 395 N ALA A 27 -5.853 2.483 -3.901 1.00 0.18 N ATOM 396 CA ALA A 27 -6.860 1.527 -3.361 1.00 0.18 C ATOM 397 C ALA A 27 -7.894 2.287 -2.532 1.00 0.16 C ATOM 398 O ALA A 27 -9.074 2.012 -2.594 1.00 0.19 O ATOM 399 CB ALA A 27 -6.158 0.492 -2.479 1.00 0.20 C ATOM 0 H ALA A 27 -4.910 2.382 -3.526 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.360 1.022 -4.187 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.894 -0.208 -2.083 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.422 -0.052 -3.071 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.657 0.997 -1.653 1.00 0.20 H new ATOM 405 N ASN A 28 -7.457 3.240 -1.757 1.00 0.15 N ATOM 406 CA ASN A 28 -8.409 4.021 -0.919 1.00 0.14 C ATOM 407 C ASN A 28 -9.432 4.725 -1.819 1.00 0.15 C ATOM 408 O ASN A 28 -10.605 4.791 -1.508 1.00 0.18 O ATOM 409 CB ASN A 28 -7.626 5.062 -0.115 1.00 0.15 C ATOM 410 CG ASN A 28 -8.586 5.869 0.759 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.715 6.114 0.381 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.183 6.292 1.926 1.00 0.22 N ATOM 0 H ASN A 28 -6.478 3.512 -1.668 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.936 3.351 -0.239 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.880 4.568 0.508 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.088 5.727 -0.790 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.815 6.828 2.520 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.236 6.087 2.244 1.00 0.22 H new ATOM 419 N ARG A 29 -8.994 5.252 -2.930 1.00 0.18 N ATOM 420 CA ARG A 29 -9.934 5.954 -3.853 1.00 0.22 C ATOM 421 C ARG A 29 -11.023 4.988 -4.329 1.00 0.19 C ATOM 422 O ARG A 29 -12.175 5.352 -4.458 1.00 0.21 O ATOM 423 CB ARG A 29 -9.161 6.498 -5.056 1.00 0.31 C ATOM 424 CG ARG A 29 -8.271 7.656 -4.601 1.00 1.18 C ATOM 425 CD ARG A 29 -7.496 8.202 -5.801 1.00 1.46 C ATOM 426 NE ARG A 29 -6.418 9.134 -5.332 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.684 10.185 -4.598 1.00 2.79 C ATOM 428 NH1 ARG A 29 -7.917 10.563 -4.399 1.00 2.95 N ATOM 429 NH2 ARG A 29 -5.705 10.893 -4.106 1.00 3.73 N ATOM 0 H ARG A 29 -8.023 5.227 -3.240 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.404 6.781 -3.322 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.553 5.709 -5.500 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.854 6.837 -5.826 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -8.879 8.444 -4.158 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.579 7.316 -3.831 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -7.057 7.380 -6.366 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.174 8.726 -6.475 1.00 1.46 H new ATOM 0 HE ARG A 29 -5.450 8.943 -5.592 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -8.685 10.038 -4.817 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -8.113 11.383 -3.825 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -4.738 10.627 -4.294 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -5.906 11.713 -3.533 1.00 3.73 H new ATOM 443 N GLU A 30 -10.666 3.764 -4.598 1.00 0.21 N ATOM 444 CA GLU A 30 -11.676 2.775 -5.075 1.00 0.28 C ATOM 445 C GLU A 30 -12.769 2.616 -4.016 1.00 0.27 C ATOM 446 O GLU A 30 -13.939 2.514 -4.329 1.00 0.33 O ATOM 447 CB GLU A 30 -10.985 1.429 -5.320 1.00 0.37 C ATOM 448 CG GLU A 30 -11.999 0.404 -5.837 1.00 0.60 C ATOM 449 CD GLU A 30 -11.294 -0.931 -6.079 1.00 0.64 C ATOM 450 OE1 GLU A 30 -10.075 -0.953 -6.026 1.00 1.39 O ATOM 451 OE2 GLU A 30 -11.984 -1.908 -6.317 1.00 1.33 O ATOM 0 H GLU A 30 -9.716 3.403 -4.508 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.127 3.123 -6.004 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.179 1.551 -6.043 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.532 1.070 -4.396 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -12.805 0.276 -5.114 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -12.454 0.760 -6.761 1.00 0.60 H new ATOM 458 N LEU A 31 -12.401 2.597 -2.767 1.00 0.23 N ATOM 459 CA LEU A 31 -13.423 2.448 -1.689 1.00 0.28 C ATOM 460 C LEU A 31 -14.400 3.613 -1.783 1.00 0.32 C ATOM 461 O LEU A 31 -15.593 3.465 -1.602 1.00 0.43 O ATOM 462 CB LEU A 31 -12.743 2.496 -0.319 1.00 0.26 C ATOM 463 CG LEU A 31 -11.502 1.617 -0.337 1.00 0.25 C ATOM 464 CD1 LEU A 31 -10.909 1.554 1.068 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.870 0.205 -0.805 1.00 0.33 C ATOM 0 H LEU A 31 -11.437 2.678 -2.443 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.941 1.496 -1.807 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.471 3.522 -0.072 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.432 2.154 0.453 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.769 2.039 -1.025 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.019 0.925 1.059 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.640 2.558 1.395 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.644 1.134 1.755 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -10.977 -0.419 -0.816 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.605 -0.224 -0.124 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.291 0.253 -1.809 1.00 0.33 H new ATOM 477 N ASP A 32 -13.887 4.774 -2.057 1.00 0.28 N ATOM 478 CA ASP A 32 -14.751 5.973 -2.162 1.00 0.35 C ATOM 479 C ASP A 32 -15.841 5.714 -3.200 1.00 0.42 C ATOM 480 O ASP A 32 -16.976 6.112 -3.033 1.00 0.54 O ATOM 481 CB ASP A 32 -13.885 7.152 -2.597 1.00 0.38 C ATOM 482 CG ASP A 32 -14.667 8.456 -2.426 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.607 8.662 -3.177 1.00 1.12 O ATOM 484 OD2 ASP A 32 -14.313 9.227 -1.550 1.00 1.14 O ATOM 0 H ASP A 32 -12.894 4.944 -2.214 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.220 6.194 -1.203 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.972 7.184 -2.003 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.584 7.031 -3.638 1.00 0.38 H new ATOM 489 N LYS A 33 -15.510 5.039 -4.265 1.00 0.38 N ATOM 490 CA LYS A 33 -16.537 4.745 -5.299 1.00 0.46 C ATOM 491 C LYS A 33 -17.659 3.929 -4.654 1.00 0.42 C ATOM 492 O LYS A 33 -18.825 4.248 -4.773 1.00 0.46 O ATOM 493 CB LYS A 33 -15.887 3.917 -6.416 1.00 0.58 C ATOM 494 CG LYS A 33 -16.883 3.689 -7.561 1.00 0.74 C ATOM 495 CD LYS A 33 -16.355 2.602 -8.510 1.00 1.34 C ATOM 496 CE LYS A 33 -15.164 3.124 -9.321 1.00 1.16 C ATOM 497 NZ LYS A 33 -13.944 3.149 -8.466 1.00 1.78 N ATOM 0 H LYS A 33 -14.576 4.680 -4.463 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.940 5.670 -5.711 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -15.003 4.432 -6.792 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -15.553 2.958 -6.019 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -17.851 3.392 -7.158 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -17.038 4.618 -8.110 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -16.054 1.726 -7.936 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -17.150 2.284 -9.185 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -14.997 2.488 -10.190 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -15.378 4.125 -9.695 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -13.731 4.130 -8.194 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -14.108 2.581 -7.611 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -13.141 2.754 -8.996 1.00 1.78 H new ATOM 511 N TYR A 34 -17.306 2.880 -3.964 1.00 0.36 N ATOM 512 CA TYR A 34 -18.335 2.035 -3.299 1.00 0.37 C ATOM 513 C TYR A 34 -18.932 2.792 -2.110 1.00 0.33 C ATOM 514 O TYR A 34 -20.110 2.695 -1.827 1.00 0.55 O ATOM 515 CB TYR A 34 -17.688 0.731 -2.834 1.00 0.40 C ATOM 516 CG TYR A 34 -17.292 -0.069 -4.055 1.00 0.59 C ATOM 517 CD1 TYR A 34 -18.281 -0.589 -4.899 1.00 1.10 C ATOM 518 CD2 TYR A 34 -15.939 -0.273 -4.355 1.00 1.03 C ATOM 519 CE1 TYR A 34 -17.917 -1.317 -6.039 1.00 1.25 C ATOM 520 CE2 TYR A 34 -15.576 -0.998 -5.497 1.00 1.16 C ATOM 521 CZ TYR A 34 -16.566 -1.520 -6.338 1.00 0.99 C ATOM 522 OH TYR A 34 -16.208 -2.235 -7.463 1.00 1.20 O ATOM 0 H TYR A 34 -16.343 2.571 -3.832 1.00 0.36 H new ATOM 0 HA TYR A 34 -19.137 1.804 -4.000 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.813 0.940 -2.218 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.383 0.162 -2.217 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -19.324 -0.429 -4.671 1.00 1.10 H new ATOM 0 HD2 TYR A 34 -15.175 0.129 -3.705 1.00 1.03 H new ATOM 0 HE1 TYR A 34 -18.680 -1.722 -6.687 1.00 1.25 H new ATOM 0 HE2 TYR A 34 -14.533 -1.154 -5.729 1.00 1.16 H new ATOM 0 HH TYR A 34 -15.231 -2.282 -7.524 1.00 1.20 H new ATOM 532 N GLY A 35 -18.128 3.551 -1.413 1.00 0.24 N ATOM 533 CA GLY A 35 -18.648 4.318 -0.243 1.00 0.31 C ATOM 534 C GLY A 35 -18.690 3.418 0.995 1.00 0.31 C ATOM 535 O GLY A 35 -19.595 3.501 1.801 1.00 0.36 O ATOM 0 H GLY A 35 -17.133 3.673 -1.603 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.012 5.183 -0.053 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.646 4.698 -0.461 1.00 0.31 H new ATOM 539 N VAL A 36 -17.719 2.560 1.156 1.00 0.33 N ATOM 540 CA VAL A 36 -17.710 1.662 2.342 1.00 0.38 C ATOM 541 C VAL A 36 -17.521 2.499 3.614 1.00 0.42 C ATOM 542 O VAL A 36 -17.531 3.713 3.576 1.00 0.45 O ATOM 543 CB VAL A 36 -16.570 0.647 2.200 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.617 0.026 0.802 1.00 0.71 C ATOM 545 CG2 VAL A 36 -15.218 1.343 2.405 1.00 0.66 C ATOM 0 H VAL A 36 -16.933 2.444 0.517 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.657 1.126 2.409 1.00 0.38 H new ATOM 0 HB VAL A 36 -16.687 -0.132 2.954 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.808 -0.696 0.697 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -17.573 -0.477 0.659 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -16.504 0.809 0.052 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -14.414 0.614 2.302 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -15.095 2.127 1.657 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -15.183 1.784 3.401 1.00 0.66 H new ATOM 555 N SER A 37 -17.359 1.859 4.741 1.00 0.55 N ATOM 556 CA SER A 37 -17.179 2.619 6.013 1.00 0.64 C ATOM 557 C SER A 37 -15.814 3.313 6.018 1.00 0.50 C ATOM 558 O SER A 37 -14.915 2.945 5.290 1.00 0.93 O ATOM 559 CB SER A 37 -17.266 1.657 7.198 1.00 0.96 C ATOM 560 OG SER A 37 -16.116 0.822 7.211 1.00 1.56 O ATOM 0 H SER A 37 -17.343 0.844 4.836 1.00 0.55 H new ATOM 0 HA SER A 37 -17.963 3.372 6.094 1.00 0.64 H new ATOM 0 HB2 SER A 37 -17.334 2.216 8.131 1.00 0.96 H new ATOM 0 HB3 SER A 37 -18.169 1.051 7.123 1.00 0.96 H new ATOM 0 HG SER A 37 -16.329 -0.035 6.786 1.00 1.56 H new ATOM 566 N ASP A 38 -15.653 4.317 6.838 1.00 0.43 N ATOM 567 CA ASP A 38 -14.347 5.039 6.896 1.00 0.37 C ATOM 568 C ASP A 38 -13.409 4.313 7.862 1.00 0.54 C ATOM 569 O ASP A 38 -12.318 4.764 8.143 1.00 1.41 O ATOM 570 CB ASP A 38 -14.580 6.470 7.388 1.00 0.53 C ATOM 571 CG ASP A 38 -15.198 6.434 8.788 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.748 5.406 9.144 1.00 2.16 O ATOM 573 OD2 ASP A 38 -15.111 7.436 9.478 1.00 2.35 O ATOM 0 H ASP A 38 -16.370 4.670 7.472 1.00 0.43 H new ATOM 0 HA ASP A 38 -13.898 5.064 5.903 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -13.637 7.017 7.409 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.240 6.999 6.701 1.00 0.53 H new ATOM 578 N TYR A 39 -13.827 3.191 8.374 1.00 0.42 N ATOM 579 CA TYR A 39 -12.960 2.428 9.314 1.00 0.33 C ATOM 580 C TYR A 39 -11.965 1.573 8.512 1.00 0.25 C ATOM 581 O TYR A 39 -10.800 1.478 8.847 1.00 0.26 O ATOM 582 CB TYR A 39 -13.841 1.524 10.182 1.00 0.44 C ATOM 583 CG TYR A 39 -12.977 0.569 10.966 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.641 -0.669 10.410 1.00 1.19 C ATOM 585 CD2 TYR A 39 -12.505 0.919 12.236 1.00 1.35 C ATOM 586 CE1 TYR A 39 -11.837 -1.561 11.122 1.00 1.30 C ATOM 587 CE2 TYR A 39 -11.697 0.026 12.951 1.00 1.51 C ATOM 588 CZ TYR A 39 -11.362 -1.214 12.393 1.00 1.02 C ATOM 589 OH TYR A 39 -10.566 -2.095 13.097 1.00 1.27 O ATOM 0 H TYR A 39 -14.735 2.767 8.182 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.405 3.117 9.951 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.440 2.129 10.862 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.537 0.968 9.554 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.004 -0.936 9.428 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -12.763 1.876 12.664 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -11.581 -2.518 10.693 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -11.333 0.293 13.932 1.00 1.51 H new ATOM 0 HH TYR A 39 -10.322 -1.698 13.959 1.00 1.27 H new ATOM 599 N TYR A 40 -12.427 0.938 7.469 1.00 0.25 N ATOM 600 CA TYR A 40 -11.531 0.069 6.648 1.00 0.23 C ATOM 601 C TYR A 40 -10.474 0.908 5.921 1.00 0.19 C ATOM 602 O TYR A 40 -9.333 0.510 5.808 1.00 0.19 O ATOM 603 CB TYR A 40 -12.369 -0.683 5.610 1.00 0.29 C ATOM 604 CG TYR A 40 -13.355 -1.591 6.311 1.00 0.29 C ATOM 605 CD1 TYR A 40 -12.892 -2.660 7.090 1.00 0.80 C ATOM 606 CD2 TYR A 40 -14.733 -1.364 6.185 1.00 0.66 C ATOM 607 CE1 TYR A 40 -13.805 -3.499 7.741 1.00 0.94 C ATOM 608 CE2 TYR A 40 -15.644 -2.204 6.837 1.00 0.76 C ATOM 609 CZ TYR A 40 -15.180 -3.271 7.615 1.00 0.70 C ATOM 610 OH TYR A 40 -16.079 -4.098 8.257 1.00 0.93 O ATOM 0 H TYR A 40 -13.394 0.983 7.147 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.027 -0.634 7.312 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -12.901 0.026 4.975 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.720 -1.269 4.959 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -11.831 -2.837 7.188 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -15.092 -0.541 5.585 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -13.448 -4.323 8.341 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -16.705 -2.029 6.740 1.00 0.76 H new ATOM 0 HH TYR A 40 -16.993 -3.799 8.065 1.00 0.93 H new ATOM 620 N LYS A 41 -10.833 2.058 5.416 1.00 0.18 N ATOM 621 CA LYS A 41 -9.829 2.884 4.697 1.00 0.17 C ATOM 622 C LYS A 41 -8.699 3.212 5.666 1.00 0.16 C ATOM 623 O LYS A 41 -7.541 3.258 5.303 1.00 0.17 O ATOM 624 CB LYS A 41 -10.488 4.170 4.169 1.00 0.22 C ATOM 625 CG LYS A 41 -10.742 5.153 5.318 1.00 0.79 C ATOM 626 CD LYS A 41 -11.651 6.301 4.850 1.00 1.17 C ATOM 627 CE LYS A 41 -10.853 7.296 4.002 1.00 1.68 C ATOM 628 NZ LYS A 41 -9.682 7.791 4.780 1.00 2.14 N ATOM 0 H LYS A 41 -11.771 2.456 5.471 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.429 2.339 3.842 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.846 4.634 3.421 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.429 3.927 3.675 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -11.206 4.632 6.155 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -9.795 5.554 5.678 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -12.483 5.902 4.269 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -12.080 6.810 5.713 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -10.515 6.817 3.083 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -11.488 8.132 3.711 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -9.554 8.808 4.606 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -9.847 7.632 5.794 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -8.827 7.279 4.484 1.00 2.14 H new ATOM 642 N ASN A 42 -9.035 3.432 6.905 1.00 0.19 N ATOM 643 CA ASN A 42 -7.992 3.747 7.911 1.00 0.21 C ATOM 644 C ASN A 42 -7.122 2.510 8.137 1.00 0.18 C ATOM 645 O ASN A 42 -5.933 2.605 8.366 1.00 0.19 O ATOM 646 CB ASN A 42 -8.651 4.160 9.228 1.00 0.25 C ATOM 647 CG ASN A 42 -7.589 4.721 10.178 1.00 0.32 C ATOM 648 OD1 ASN A 42 -6.472 4.975 9.774 1.00 1.12 O ATOM 649 ND2 ASN A 42 -7.893 4.925 11.429 1.00 1.16 N ATOM 0 H ASN A 42 -9.990 3.407 7.263 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.374 4.569 7.550 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.420 4.910 9.042 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.145 3.302 9.684 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -7.193 5.298 12.070 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -8.831 4.711 11.767 1.00 1.16 H new ATOM 656 N LEU A 43 -7.712 1.348 8.077 1.00 0.16 N ATOM 657 CA LEU A 43 -6.932 0.097 8.290 1.00 0.16 C ATOM 658 C LEU A 43 -5.827 0.002 7.235 1.00 0.14 C ATOM 659 O LEU A 43 -4.705 -0.360 7.527 1.00 0.17 O ATOM 660 CB LEU A 43 -7.878 -1.104 8.161 1.00 0.17 C ATOM 661 CG LEU A 43 -7.114 -2.419 8.370 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.481 -2.453 9.771 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.091 -3.590 8.211 1.00 0.63 C ATOM 0 H LEU A 43 -8.705 1.211 7.889 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.479 0.102 9.282 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.680 -1.023 8.895 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.346 -1.101 7.176 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.317 -2.497 7.630 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -5.943 -3.391 9.904 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -5.788 -1.619 9.877 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.263 -2.373 10.526 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -7.559 -4.530 8.357 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -8.886 -3.504 8.952 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -8.523 -3.570 7.211 1.00 0.63 H new ATOM 675 N ILE A 44 -6.135 0.326 6.012 1.00 0.13 N ATOM 676 CA ILE A 44 -5.105 0.259 4.936 1.00 0.13 C ATOM 677 C ILE A 44 -4.009 1.294 5.206 1.00 0.14 C ATOM 678 O ILE A 44 -2.838 1.040 5.004 1.00 0.15 O ATOM 679 CB ILE A 44 -5.776 0.551 3.593 1.00 0.16 C ATOM 680 CG1 ILE A 44 -6.688 -0.625 3.219 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.713 0.734 2.506 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.681 -0.187 2.148 1.00 0.38 C ATOM 0 H ILE A 44 -7.058 0.636 5.708 1.00 0.13 H new ATOM 0 HA ILE A 44 -4.655 -0.733 4.914 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.364 1.465 3.675 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -6.090 -1.460 2.854 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.222 -0.978 4.101 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.199 0.942 1.553 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.062 1.567 2.770 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.120 -0.177 2.420 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.326 -1.025 1.886 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -8.289 0.634 2.529 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -7.139 0.144 1.263 1.00 0.38 H new ATOM 694 N ASN A 45 -4.382 2.459 5.653 1.00 0.15 N ATOM 695 CA ASN A 45 -3.364 3.510 5.926 1.00 0.19 C ATOM 696 C ASN A 45 -2.301 2.960 6.876 1.00 0.20 C ATOM 697 O ASN A 45 -1.153 3.358 6.832 1.00 0.28 O ATOM 698 CB ASN A 45 -4.046 4.717 6.571 1.00 0.22 C ATOM 699 CG ASN A 45 -4.927 5.414 5.535 1.00 0.65 C ATOM 700 OD1 ASN A 45 -4.743 5.241 4.346 1.00 1.46 O ATOM 701 ND2 ASN A 45 -5.888 6.200 5.937 1.00 0.94 N ATOM 0 H ASN A 45 -5.347 2.729 5.841 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.892 3.811 4.991 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.649 4.397 7.421 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -3.297 5.410 6.954 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -6.483 6.668 5.254 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -6.044 6.346 6.934 1.00 0.94 H new ATOM 708 N ASN A 46 -2.675 2.051 7.741 1.00 0.17 N ATOM 709 CA ASN A 46 -1.696 1.466 8.712 1.00 0.22 C ATOM 710 C ASN A 46 -1.311 0.051 8.273 1.00 0.24 C ATOM 711 O ASN A 46 -0.838 -0.743 9.060 1.00 0.27 O ATOM 712 CB ASN A 46 -2.334 1.418 10.105 1.00 0.24 C ATOM 713 CG ASN A 46 -3.533 0.464 10.103 1.00 0.41 C ATOM 714 OD1 ASN A 46 -3.476 -0.609 9.537 1.00 1.10 O ATOM 715 ND2 ASN A 46 -4.628 0.815 10.720 1.00 1.22 N ATOM 0 H ASN A 46 -3.624 1.685 7.818 1.00 0.17 H new ATOM 0 HA ASN A 46 -0.799 2.085 8.741 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -1.599 1.089 10.839 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.655 2.417 10.401 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -5.433 0.189 10.726 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -4.679 1.716 11.196 1.00 1.22 H new ATOM 722 N ALA A 47 -1.515 -0.276 7.025 1.00 0.24 N ATOM 723 CA ALA A 47 -1.165 -1.646 6.552 1.00 0.30 C ATOM 724 C ALA A 47 0.311 -1.924 6.837 1.00 0.51 C ATOM 725 O ALA A 47 1.164 -1.079 6.645 1.00 1.49 O ATOM 726 CB ALA A 47 -1.416 -1.749 5.047 1.00 0.21 C ATOM 0 H ALA A 47 -1.907 0.343 6.316 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.783 -2.376 7.076 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.160 -2.751 4.703 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.468 -1.552 4.839 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -0.800 -1.017 4.524 1.00 0.21 H new ATOM 732 N LYS A 48 0.619 -3.105 7.297 1.00 0.60 N ATOM 733 CA LYS A 48 2.036 -3.447 7.599 1.00 0.53 C ATOM 734 C LYS A 48 2.824 -3.523 6.284 1.00 0.42 C ATOM 735 O LYS A 48 3.941 -3.056 6.188 1.00 0.51 O ATOM 736 CB LYS A 48 2.071 -4.805 8.330 1.00 0.68 C ATOM 737 CG LYS A 48 3.263 -4.876 9.294 1.00 1.13 C ATOM 738 CD LYS A 48 4.574 -4.731 8.517 1.00 1.72 C ATOM 739 CE LYS A 48 5.742 -5.221 9.375 1.00 2.29 C ATOM 740 NZ LYS A 48 5.819 -4.405 10.621 1.00 2.97 N ATOM 0 H LYS A 48 -0.053 -3.851 7.477 1.00 0.60 H new ATOM 0 HA LYS A 48 2.488 -2.686 8.236 1.00 0.53 H new ATOM 0 HB2 LYS A 48 1.142 -4.950 8.882 1.00 0.68 H new ATOM 0 HB3 LYS A 48 2.138 -5.613 7.602 1.00 0.68 H new ATOM 0 HG2 LYS A 48 3.184 -4.086 10.041 1.00 1.13 H new ATOM 0 HG3 LYS A 48 3.252 -5.825 9.830 1.00 1.13 H new ATOM 0 HD2 LYS A 48 4.524 -5.305 7.592 1.00 1.72 H new ATOM 0 HD3 LYS A 48 4.728 -3.689 8.237 1.00 1.72 H new ATOM 0 HE2 LYS A 48 5.608 -6.274 9.624 1.00 2.29 H new ATOM 0 HE3 LYS A 48 6.675 -5.142 8.817 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 6.712 -4.607 11.113 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 5.778 -3.395 10.377 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 5.020 -4.644 11.242 1.00 2.97 H new ATOM 754 N THR A 49 2.247 -4.104 5.264 1.00 0.35 N ATOM 755 CA THR A 49 2.968 -4.206 3.958 1.00 0.42 C ATOM 756 C THR A 49 1.958 -4.178 2.804 1.00 0.62 C ATOM 757 O THR A 49 0.790 -4.460 2.980 1.00 1.59 O ATOM 758 CB THR A 49 3.764 -5.522 3.928 1.00 0.45 C ATOM 759 OG1 THR A 49 4.264 -5.793 5.229 1.00 0.57 O ATOM 760 CG2 THR A 49 4.934 -5.401 2.949 1.00 0.48 C ATOM 0 H THR A 49 1.312 -4.511 5.277 1.00 0.35 H new ATOM 0 HA THR A 49 3.651 -3.364 3.847 1.00 0.42 H new ATOM 0 HB THR A 49 3.111 -6.333 3.605 1.00 0.45 H new ATOM 0 HG1 THR A 49 4.771 -6.632 5.216 1.00 0.57 H new ATOM 0 HG21 THR A 49 5.493 -6.336 2.933 1.00 0.48 H new ATOM 0 HG22 THR A 49 4.552 -5.189 1.950 1.00 0.48 H new ATOM 0 HG23 THR A 49 5.591 -4.591 3.266 1.00 0.48 H new ATOM 768 N VAL A 50 2.404 -3.836 1.623 1.00 0.44 N ATOM 769 CA VAL A 50 1.475 -3.784 0.455 1.00 0.33 C ATOM 770 C VAL A 50 0.981 -5.190 0.115 1.00 0.37 C ATOM 771 O VAL A 50 -0.078 -5.360 -0.456 1.00 0.40 O ATOM 772 CB VAL A 50 2.197 -3.187 -0.753 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.503 -3.944 -1.004 1.00 0.47 C ATOM 774 CG2 VAL A 50 1.302 -3.292 -1.992 1.00 0.44 C ATOM 0 H VAL A 50 3.372 -3.590 1.417 1.00 0.44 H new ATOM 0 HA VAL A 50 0.620 -3.158 0.711 1.00 0.33 H new ATOM 0 HB VAL A 50 2.420 -2.139 -0.552 1.00 0.42 H new ATOM 0 HG11 VAL A 50 4.013 -3.514 -1.866 1.00 0.47 H new ATOM 0 HG12 VAL A 50 4.144 -3.864 -0.126 1.00 0.47 H new ATOM 0 HG13 VAL A 50 3.283 -4.994 -1.199 1.00 0.47 H new ATOM 0 HG21 VAL A 50 1.819 -2.866 -2.852 1.00 0.44 H new ATOM 0 HG22 VAL A 50 1.074 -4.340 -2.189 1.00 0.44 H new ATOM 0 HG23 VAL A 50 0.375 -2.745 -1.819 1.00 0.44 H new ATOM 784 N GLU A 51 1.729 -6.198 0.459 1.00 0.43 N ATOM 785 CA GLU A 51 1.282 -7.581 0.149 1.00 0.53 C ATOM 786 C GLU A 51 -0.050 -7.820 0.851 1.00 0.49 C ATOM 787 O GLU A 51 -0.942 -8.457 0.323 1.00 0.62 O ATOM 788 CB GLU A 51 2.321 -8.584 0.655 1.00 0.66 C ATOM 789 CG GLU A 51 3.581 -8.480 -0.205 1.00 1.57 C ATOM 790 CD GLU A 51 4.628 -9.477 0.292 1.00 1.95 C ATOM 791 OE1 GLU A 51 4.393 -10.089 1.321 1.00 2.64 O ATOM 792 OE2 GLU A 51 5.644 -9.616 -0.368 1.00 2.14 O ATOM 0 H GLU A 51 2.626 -6.125 0.939 1.00 0.43 H new ATOM 0 HA GLU A 51 1.168 -7.708 -0.927 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.561 -8.382 1.699 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.919 -9.596 0.611 1.00 0.66 H new ATOM 0 HG2 GLU A 51 3.339 -8.682 -1.248 1.00 1.57 H new ATOM 0 HG3 GLU A 51 3.980 -7.467 -0.161 1.00 1.57 H new ATOM 799 N GLY A 52 -0.189 -7.305 2.038 1.00 0.40 N ATOM 800 CA GLY A 52 -1.460 -7.480 2.786 1.00 0.41 C ATOM 801 C GLY A 52 -2.510 -6.495 2.259 1.00 0.31 C ATOM 802 O GLY A 52 -3.695 -6.753 2.316 1.00 0.35 O ATOM 0 H GLY A 52 0.528 -6.767 2.525 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -1.820 -8.503 2.676 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.293 -7.313 3.850 1.00 0.41 H new ATOM 806 N VAL A 53 -2.089 -5.360 1.755 1.00 0.22 N ATOM 807 CA VAL A 53 -3.077 -4.368 1.242 1.00 0.15 C ATOM 808 C VAL A 53 -3.898 -4.997 0.111 1.00 0.14 C ATOM 809 O VAL A 53 -5.107 -4.908 0.087 1.00 0.17 O ATOM 810 CB VAL A 53 -2.335 -3.134 0.712 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.308 -2.214 -0.033 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.708 -2.371 1.885 1.00 0.14 C ATOM 0 H VAL A 53 -1.111 -5.082 1.678 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.745 -4.071 2.051 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.553 -3.457 0.025 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.771 -1.341 -0.405 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.749 -2.753 -0.871 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.097 -1.892 0.647 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.181 -1.494 1.509 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.491 -2.055 2.574 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -1.005 -3.020 2.407 1.00 0.14 H new ATOM 822 N LYS A 54 -3.249 -5.620 -0.834 1.00 0.18 N ATOM 823 CA LYS A 54 -3.996 -6.236 -1.967 1.00 0.21 C ATOM 824 C LYS A 54 -4.962 -7.306 -1.444 1.00 0.20 C ATOM 825 O LYS A 54 -6.073 -7.433 -1.917 1.00 0.21 O ATOM 826 CB LYS A 54 -2.998 -6.878 -2.933 1.00 0.26 C ATOM 827 CG LYS A 54 -2.209 -5.779 -3.648 1.00 0.30 C ATOM 828 CD LYS A 54 -1.208 -6.411 -4.617 1.00 0.78 C ATOM 829 CE LYS A 54 -0.423 -5.308 -5.328 1.00 1.14 C ATOM 830 NZ LYS A 54 0.632 -5.921 -6.185 1.00 1.73 N ATOM 0 H LYS A 54 -2.236 -5.729 -0.871 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.569 -5.465 -2.482 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.319 -7.534 -2.389 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -3.524 -7.496 -3.660 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -2.890 -5.123 -4.190 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -1.684 -5.162 -2.919 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -0.526 -7.067 -4.076 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -1.732 -7.028 -5.347 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -1.095 -4.703 -5.937 1.00 1.14 H new ATOM 0 HE3 LYS A 54 0.031 -4.640 -4.596 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 1.166 -5.171 -6.668 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 1.279 -6.480 -5.593 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 0.188 -6.541 -6.892 1.00 1.73 H new ATOM 844 N ALA A 55 -4.546 -8.079 -0.480 1.00 0.22 N ATOM 845 CA ALA A 55 -5.438 -9.145 0.063 1.00 0.23 C ATOM 846 C ALA A 55 -6.526 -8.531 0.953 1.00 0.20 C ATOM 847 O ALA A 55 -7.588 -9.095 1.123 1.00 0.19 O ATOM 848 CB ALA A 55 -4.609 -10.133 0.886 1.00 0.30 C ATOM 0 H ALA A 55 -3.626 -8.020 -0.043 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.913 -9.663 -0.770 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.260 -10.912 1.283 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.847 -10.585 0.252 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.129 -9.606 1.711 1.00 0.30 H new ATOM 854 N LEU A 56 -6.270 -7.388 1.529 1.00 0.20 N ATOM 855 CA LEU A 56 -7.296 -6.756 2.408 1.00 0.21 C ATOM 856 C LEU A 56 -8.471 -6.298 1.555 1.00 0.18 C ATOM 857 O LEU A 56 -9.617 -6.442 1.929 1.00 0.19 O ATOM 858 CB LEU A 56 -6.682 -5.554 3.142 1.00 0.26 C ATOM 859 CG LEU A 56 -7.734 -4.858 4.023 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.399 -5.866 4.975 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.048 -3.755 4.848 1.00 0.46 C ATOM 0 H LEU A 56 -5.399 -6.866 1.430 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.643 -7.480 3.146 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.847 -5.886 3.758 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.281 -4.845 2.417 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.502 -4.427 3.381 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.139 -5.353 5.589 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.888 -6.647 4.394 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.641 -6.313 5.618 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.787 -3.257 5.475 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.277 -4.198 5.478 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.593 -3.027 4.176 1.00 0.46 H new ATOM 873 N ILE A 57 -8.195 -5.762 0.403 1.00 0.16 N ATOM 874 CA ILE A 57 -9.298 -5.314 -0.482 1.00 0.17 C ATOM 875 C ILE A 57 -10.094 -6.543 -0.905 1.00 0.17 C ATOM 876 O ILE A 57 -11.302 -6.506 -1.027 1.00 0.20 O ATOM 877 CB ILE A 57 -8.731 -4.638 -1.732 1.00 0.18 C ATOM 878 CG1 ILE A 57 -7.838 -3.447 -1.347 1.00 0.19 C ATOM 879 CG2 ILE A 57 -9.884 -4.139 -2.601 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.574 -2.503 -0.388 1.00 0.21 C ATOM 0 H ILE A 57 -7.254 -5.615 0.037 1.00 0.16 H new ATOM 0 HA ILE A 57 -9.930 -4.602 0.050 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.131 -5.364 -2.281 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -6.923 -3.809 -0.878 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.542 -2.903 -2.244 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.485 -3.656 -3.493 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.510 -4.982 -2.894 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.481 -3.422 -2.037 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -7.923 -1.668 -0.129 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.475 -2.125 -0.870 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -8.847 -3.045 0.518 1.00 0.21 H new ATOM 892 N ASP A 58 -9.416 -7.633 -1.141 1.00 0.16 N ATOM 893 CA ASP A 58 -10.129 -8.867 -1.572 1.00 0.19 C ATOM 894 C ASP A 58 -11.131 -9.277 -0.493 1.00 0.19 C ATOM 895 O ASP A 58 -12.240 -9.679 -0.785 1.00 0.22 O ATOM 896 CB ASP A 58 -9.112 -9.992 -1.778 1.00 0.21 C ATOM 897 CG ASP A 58 -8.264 -9.690 -3.015 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.706 -8.900 -3.832 1.00 1.17 O ATOM 899 OD2 ASP A 58 -7.187 -10.253 -3.121 1.00 1.11 O ATOM 0 H ASP A 58 -8.404 -7.722 -1.054 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.658 -8.678 -2.506 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.473 -10.085 -0.900 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.627 -10.945 -1.900 1.00 0.21 H new ATOM 904 N GLU A 59 -10.762 -9.161 0.753 1.00 0.18 N ATOM 905 CA GLU A 59 -11.708 -9.524 1.838 1.00 0.21 C ATOM 906 C GLU A 59 -12.822 -8.485 1.870 1.00 0.24 C ATOM 907 O GLU A 59 -13.981 -8.800 2.055 1.00 0.30 O ATOM 908 CB GLU A 59 -10.976 -9.541 3.182 1.00 0.23 C ATOM 909 CG GLU A 59 -10.012 -10.731 3.226 1.00 0.25 C ATOM 910 CD GLU A 59 -10.806 -12.037 3.271 1.00 0.38 C ATOM 911 OE1 GLU A 59 -11.955 -11.997 3.679 1.00 0.98 O ATOM 912 OE2 GLU A 59 -10.253 -13.058 2.896 1.00 1.04 O ATOM 0 H GLU A 59 -9.848 -8.831 1.063 1.00 0.18 H new ATOM 0 HA GLU A 59 -12.124 -10.515 1.656 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.427 -8.610 3.320 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.695 -9.612 3.998 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.364 -10.719 2.350 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -9.367 -10.656 4.101 1.00 0.25 H new ATOM 919 N ILE A 60 -12.472 -7.243 1.684 1.00 0.23 N ATOM 920 CA ILE A 60 -13.500 -6.171 1.697 1.00 0.27 C ATOM 921 C ILE A 60 -14.430 -6.347 0.497 1.00 0.28 C ATOM 922 O ILE A 60 -15.637 -6.283 0.619 1.00 0.33 O ATOM 923 CB ILE A 60 -12.812 -4.808 1.630 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.006 -4.590 2.914 1.00 0.29 C ATOM 925 CG2 ILE A 60 -13.864 -3.707 1.495 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.115 -3.356 2.762 1.00 0.27 C ATOM 0 H ILE A 60 -11.516 -6.926 1.523 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.085 -6.231 2.615 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.147 -4.776 0.767 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.681 -4.461 3.760 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.395 -5.468 3.124 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.371 -2.736 1.447 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.442 -3.865 0.584 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.531 -3.733 2.357 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.544 -3.205 3.678 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.430 -3.502 1.927 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.736 -2.480 2.573 1.00 0.27 H new ATOM 938 N LEU A 61 -13.879 -6.584 -0.664 1.00 0.25 N ATOM 939 CA LEU A 61 -14.736 -6.782 -1.867 1.00 0.30 C ATOM 940 C LEU A 61 -15.483 -8.111 -1.740 1.00 0.33 C ATOM 941 O LEU A 61 -16.638 -8.223 -2.097 1.00 0.46 O ATOM 942 CB LEU A 61 -13.870 -6.793 -3.135 1.00 0.29 C ATOM 943 CG LEU A 61 -13.311 -5.391 -3.423 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.375 -5.473 -4.635 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.459 -4.403 -3.723 1.00 1.27 C ATOM 0 H LEU A 61 -12.875 -6.649 -0.830 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.453 -5.964 -1.938 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.049 -7.500 -3.014 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.463 -7.135 -3.983 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.766 -5.034 -2.549 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -11.971 -4.484 -4.850 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.557 -6.160 -4.417 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -12.931 -5.834 -5.500 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.045 -3.415 -3.925 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.017 -4.747 -4.594 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.126 -4.348 -2.863 1.00 1.27 H new ATOM 957 N ALA A 62 -14.834 -9.120 -1.234 1.00 0.28 N ATOM 958 CA ALA A 62 -15.508 -10.439 -1.083 1.00 0.32 C ATOM 959 C ALA A 62 -16.728 -10.299 -0.164 1.00 0.37 C ATOM 960 O ALA A 62 -17.761 -10.896 -0.394 1.00 0.48 O ATOM 961 CB ALA A 62 -14.530 -11.446 -0.475 1.00 0.31 C ATOM 0 H ALA A 62 -13.865 -9.089 -0.918 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.833 -10.788 -2.063 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -15.024 -12.411 -0.365 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.665 -11.554 -1.129 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.204 -11.091 0.503 1.00 0.31 H new