USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=9 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 31:sc= 0.0477 USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= -1.95! (180deg=-2.55!) USER MOD Single : A 28 ASN : amide:sc= -2.29! K(o=-2.3!,f=-0.42) USER MOD Single : A 33 LYS NZ :NH3+ -161:sc= -0.0998 (180deg=-0.552) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -75:sc= 0.47 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -1.38 K(o=-1.4,f=-0.12) USER MOD Single : A 45 ASN : amide:sc= -0.0289 K(o=-0.029,f=-1.9!) USER MOD Single : A 46 ASN : amide:sc= -0.302 X(o=-0.3,f=-0.3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 151:sc= -0.183 (180deg=-1.19!) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.247 2.887 -4.932 1.00 0.49 N ATOM 274 CA SER A 19 4.247 1.788 -5.051 1.00 0.33 C ATOM 275 C SER A 19 3.580 1.542 -3.694 1.00 0.29 C ATOM 276 O SER A 19 2.388 1.322 -3.613 1.00 0.28 O ATOM 277 CB SER A 19 4.938 0.503 -5.513 1.00 0.41 C ATOM 278 OG SER A 19 5.502 0.705 -6.802 1.00 0.80 O ATOM 0 HA SER A 19 3.491 2.077 -5.781 1.00 0.33 H new ATOM 0 HB2 SER A 19 5.716 0.221 -4.804 1.00 0.41 H new ATOM 0 HB3 SER A 19 4.221 -0.318 -5.543 1.00 0.41 H new ATOM 0 HG SER A 19 5.770 1.643 -6.899 1.00 0.80 H new ATOM 284 N LEU A 20 4.337 1.571 -2.627 1.00 0.31 N ATOM 285 CA LEU A 20 3.731 1.333 -1.285 1.00 0.32 C ATOM 286 C LEU A 20 2.659 2.388 -1.009 1.00 0.25 C ATOM 287 O LEU A 20 1.546 2.073 -0.637 1.00 0.23 O ATOM 288 CB LEU A 20 4.829 1.401 -0.214 1.00 0.41 C ATOM 289 CG LEU A 20 4.242 1.176 1.190 1.00 0.45 C ATOM 290 CD1 LEU A 20 3.569 -0.202 1.277 1.00 0.99 C ATOM 291 CD2 LEU A 20 5.382 1.243 2.214 1.00 1.09 C ATOM 0 H LEU A 20 5.342 1.748 -2.627 1.00 0.31 H new ATOM 0 HA LEU A 20 3.267 0.347 -1.261 1.00 0.32 H new ATOM 0 HB2 LEU A 20 5.590 0.648 -0.419 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.323 2.372 -0.255 1.00 0.41 H new ATOM 0 HG LEU A 20 3.496 1.944 1.395 1.00 0.45 H new ATOM 0 HD11 LEU A 20 3.159 -0.344 2.277 1.00 0.99 H new ATOM 0 HD12 LEU A 20 2.765 -0.261 0.544 1.00 0.99 H new ATOM 0 HD13 LEU A 20 4.305 -0.980 1.072 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.981 1.085 3.215 1.00 1.09 H new ATOM 0 HD22 LEU A 20 6.117 0.470 1.991 1.00 1.09 H new ATOM 0 HD23 LEU A 20 5.859 2.222 2.164 1.00 1.09 H new ATOM 303 N ALA A 21 2.981 3.639 -1.192 1.00 0.24 N ATOM 304 CA ALA A 21 1.978 4.705 -0.947 1.00 0.22 C ATOM 305 C ALA A 21 0.911 4.670 -2.044 1.00 0.18 C ATOM 306 O ALA A 21 -0.267 4.823 -1.786 1.00 0.19 O ATOM 307 CB ALA A 21 2.678 6.072 -0.941 1.00 0.27 C ATOM 0 H ALA A 21 3.897 3.966 -1.501 1.00 0.24 H new ATOM 0 HA ALA A 21 1.500 4.541 0.019 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.943 6.856 -0.761 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.430 6.092 -0.153 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.158 6.239 -1.905 1.00 0.27 H new ATOM 313 N GLU A 22 1.319 4.476 -3.269 1.00 0.18 N ATOM 314 CA GLU A 22 0.336 4.440 -4.388 1.00 0.19 C ATOM 315 C GLU A 22 -0.669 3.310 -4.169 1.00 0.18 C ATOM 316 O GLU A 22 -1.845 3.455 -4.435 1.00 0.21 O ATOM 317 CB GLU A 22 1.067 4.213 -5.713 1.00 0.24 C ATOM 318 CG GLU A 22 0.095 4.414 -6.879 1.00 0.50 C ATOM 319 CD GLU A 22 -0.327 5.884 -6.953 1.00 0.68 C ATOM 320 OE1 GLU A 22 0.383 6.710 -6.406 1.00 1.15 O ATOM 321 OE2 GLU A 22 -1.356 6.155 -7.550 1.00 1.27 O ATOM 0 H GLU A 22 2.292 4.341 -3.543 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.193 5.392 -4.419 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.904 4.906 -5.801 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.482 3.206 -5.743 1.00 0.24 H new ATOM 0 HG2 GLU A 22 0.567 4.114 -7.814 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.782 3.780 -6.747 1.00 0.50 H new ATOM 328 N ALA A 23 -0.220 2.178 -3.702 1.00 0.18 N ATOM 329 CA ALA A 23 -1.162 1.045 -3.492 1.00 0.19 C ATOM 330 C ALA A 23 -2.243 1.470 -2.498 1.00 0.15 C ATOM 331 O ALA A 23 -3.417 1.237 -2.711 1.00 0.16 O ATOM 332 CB ALA A 23 -0.400 -0.160 -2.937 1.00 0.23 C ATOM 0 H ALA A 23 0.752 1.990 -3.458 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.623 0.771 -4.441 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -1.091 -0.989 -2.784 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.373 -0.459 -3.645 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.062 0.108 -1.987 1.00 0.23 H new ATOM 338 N LYS A 24 -1.865 2.099 -1.421 1.00 0.15 N ATOM 339 CA LYS A 24 -2.883 2.541 -0.431 1.00 0.18 C ATOM 340 C LYS A 24 -3.710 3.684 -1.026 1.00 0.19 C ATOM 341 O LYS A 24 -4.911 3.748 -0.849 1.00 0.26 O ATOM 342 CB LYS A 24 -2.186 3.008 0.849 1.00 0.22 C ATOM 343 CG LYS A 24 -1.581 1.795 1.563 1.00 0.21 C ATOM 344 CD LYS A 24 -1.042 2.208 2.938 1.00 0.27 C ATOM 345 CE LYS A 24 0.136 3.174 2.791 1.00 0.53 C ATOM 346 NZ LYS A 24 1.040 2.717 1.697 1.00 1.23 N ATOM 0 H LYS A 24 -0.899 2.325 -1.185 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.545 1.709 -0.191 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.406 3.731 0.610 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.898 3.512 1.502 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.336 1.017 1.678 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.777 1.372 0.961 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -1.835 2.680 3.518 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -0.726 1.323 3.491 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.231 4.177 2.575 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.688 3.232 3.729 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.917 3.276 1.715 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.268 1.711 1.832 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.567 2.845 0.780 1.00 1.23 H new ATOM 360 N VAL A 25 -3.082 4.584 -1.733 1.00 0.19 N ATOM 361 CA VAL A 25 -3.844 5.715 -2.336 1.00 0.23 C ATOM 362 C VAL A 25 -4.870 5.158 -3.332 1.00 0.24 C ATOM 363 O VAL A 25 -6.031 5.515 -3.305 1.00 0.27 O ATOM 364 CB VAL A 25 -2.880 6.662 -3.058 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.671 7.689 -3.871 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.013 7.389 -2.027 1.00 0.29 C ATOM 0 H VAL A 25 -2.079 4.586 -1.919 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.361 6.267 -1.551 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.245 6.084 -3.730 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -2.980 8.359 -4.382 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.287 7.173 -4.607 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.310 8.267 -3.204 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.327 8.063 -2.539 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.651 7.963 -1.355 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.443 6.659 -1.452 1.00 0.29 H new ATOM 376 N LEU A 26 -4.450 4.286 -4.211 1.00 0.22 N ATOM 377 CA LEU A 26 -5.404 3.708 -5.202 1.00 0.25 C ATOM 378 C LEU A 26 -6.529 2.978 -4.468 1.00 0.23 C ATOM 379 O LEU A 26 -7.691 3.128 -4.788 1.00 0.28 O ATOM 380 CB LEU A 26 -4.664 2.716 -6.109 1.00 0.26 C ATOM 381 CG LEU A 26 -3.700 3.463 -7.042 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.804 2.443 -7.752 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.488 4.278 -8.091 1.00 0.78 C ATOM 0 H LEU A 26 -3.490 3.950 -4.285 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.825 4.512 -5.806 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -4.111 2.000 -5.501 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -5.382 2.146 -6.698 1.00 0.26 H new ATOM 0 HG LEU A 26 -3.092 4.150 -6.454 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -2.116 2.964 -8.417 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -2.236 1.880 -7.011 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.422 1.758 -8.333 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.790 4.801 -8.744 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -5.106 3.605 -8.685 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -5.125 5.004 -7.585 1.00 0.78 H new ATOM 395 N ALA A 27 -6.192 2.190 -3.489 1.00 0.18 N ATOM 396 CA ALA A 27 -7.239 1.449 -2.733 1.00 0.18 C ATOM 397 C ALA A 27 -8.060 2.425 -1.885 1.00 0.16 C ATOM 398 O ALA A 27 -9.224 2.209 -1.627 1.00 0.19 O ATOM 399 CB ALA A 27 -6.569 0.415 -1.824 1.00 0.20 C ATOM 0 H ALA A 27 -5.235 2.026 -3.178 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.903 0.944 -3.435 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -7.332 -0.130 -1.268 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.993 -0.284 -2.431 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.904 0.922 -1.125 1.00 0.20 H new ATOM 405 N ASN A 28 -7.451 3.486 -1.432 1.00 0.15 N ATOM 406 CA ASN A 28 -8.182 4.467 -0.575 1.00 0.14 C ATOM 407 C ASN A 28 -9.387 5.057 -1.321 1.00 0.15 C ATOM 408 O ASN A 28 -10.478 5.115 -0.790 1.00 0.18 O ATOM 409 CB ASN A 28 -7.225 5.596 -0.185 1.00 0.15 C ATOM 410 CG ASN A 28 -7.960 6.607 0.696 1.00 0.17 C ATOM 411 OD1 ASN A 28 -8.535 7.557 0.204 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.962 6.438 1.989 1.00 0.22 N ATOM 0 H ASN A 28 -6.475 3.718 -1.618 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.546 3.953 0.314 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.365 5.190 0.348 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.842 6.088 -1.079 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.447 7.104 2.590 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.478 5.639 2.400 1.00 0.22 H new ATOM 419 N ARG A 29 -9.209 5.511 -2.534 1.00 0.18 N ATOM 420 CA ARG A 29 -10.364 6.106 -3.273 1.00 0.22 C ATOM 421 C ARG A 29 -11.384 5.029 -3.656 1.00 0.19 C ATOM 422 O ARG A 29 -12.559 5.309 -3.793 1.00 0.21 O ATOM 423 CB ARG A 29 -9.880 6.831 -4.532 1.00 0.31 C ATOM 424 CG ARG A 29 -8.907 5.940 -5.327 1.00 1.18 C ATOM 425 CD ARG A 29 -8.775 6.433 -6.795 1.00 1.46 C ATOM 426 NE ARG A 29 -7.328 6.617 -7.158 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.540 7.394 -6.461 1.00 2.79 C ATOM 428 NH1 ARG A 29 -7.008 8.067 -5.450 1.00 2.95 N ATOM 429 NH2 ARG A 29 -5.285 7.516 -6.798 1.00 3.73 N ATOM 0 H ARG A 29 -8.324 5.497 -3.041 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.848 6.824 -2.612 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -10.733 7.096 -5.157 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.386 7.762 -4.255 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.928 5.946 -4.848 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -9.261 4.909 -5.316 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -9.237 5.713 -7.470 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -9.310 7.375 -6.919 1.00 1.46 H new ATOM 0 HE ARG A 29 -6.952 6.124 -7.968 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -7.993 7.990 -5.198 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -6.389 8.672 -4.910 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -4.921 7.006 -7.603 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -4.668 8.121 -6.256 1.00 3.73 H new ATOM 443 N GLU A 30 -10.965 3.808 -3.838 1.00 0.21 N ATOM 444 CA GLU A 30 -11.951 2.752 -4.217 1.00 0.28 C ATOM 445 C GLU A 30 -13.019 2.628 -3.128 1.00 0.27 C ATOM 446 O GLU A 30 -14.193 2.531 -3.413 1.00 0.33 O ATOM 447 CB GLU A 30 -11.235 1.408 -4.379 1.00 0.37 C ATOM 448 CG GLU A 30 -10.355 1.439 -5.628 1.00 0.60 C ATOM 449 CD GLU A 30 -11.242 1.450 -6.875 1.00 0.64 C ATOM 450 OE1 GLU A 30 -12.394 1.064 -6.762 1.00 1.39 O ATOM 451 OE2 GLU A 30 -10.755 1.843 -7.923 1.00 1.33 O ATOM 0 H GLU A 30 -9.998 3.496 -3.743 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.423 3.028 -5.160 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.626 1.201 -3.499 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -11.966 0.603 -4.457 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -9.717 2.322 -5.615 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -9.697 0.570 -5.644 1.00 0.60 H new ATOM 458 N LEU A 31 -12.631 2.644 -1.884 1.00 0.23 N ATOM 459 CA LEU A 31 -13.648 2.535 -0.799 1.00 0.28 C ATOM 460 C LEU A 31 -14.602 3.719 -0.916 1.00 0.32 C ATOM 461 O LEU A 31 -15.808 3.571 -0.914 1.00 0.43 O ATOM 462 CB LEU A 31 -12.954 2.572 0.567 1.00 0.26 C ATOM 463 CG LEU A 31 -11.710 1.685 0.533 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.173 1.504 1.954 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.057 0.313 -0.061 1.00 0.33 C ATOM 0 H LEU A 31 -11.663 2.727 -1.572 1.00 0.23 H new ATOM 0 HA LEU A 31 -14.195 1.597 -0.892 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.676 3.596 0.818 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.638 2.228 1.343 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.951 2.161 -0.088 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.286 0.871 1.930 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.914 2.477 2.372 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.936 1.035 2.574 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.164 -0.311 -0.081 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.821 -0.166 0.551 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.433 0.441 -1.076 1.00 0.33 H new ATOM 477 N ASP A 32 -14.054 4.891 -1.031 1.00 0.28 N ATOM 478 CA ASP A 32 -14.893 6.106 -1.168 1.00 0.35 C ATOM 479 C ASP A 32 -15.750 5.962 -2.425 1.00 0.42 C ATOM 480 O ASP A 32 -16.913 6.314 -2.447 1.00 0.54 O ATOM 481 CB ASP A 32 -13.973 7.320 -1.292 1.00 0.38 C ATOM 482 CG ASP A 32 -14.809 8.594 -1.434 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.981 8.480 -1.754 1.00 1.14 O ATOM 484 OD2 ASP A 32 -14.263 9.663 -1.217 1.00 1.12 O ATOM 0 H ASP A 32 -13.048 5.060 -1.036 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.541 6.233 -0.301 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -13.331 7.392 -0.414 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.319 7.205 -2.157 1.00 0.38 H new ATOM 489 N LYS A 33 -15.177 5.436 -3.473 1.00 0.38 N ATOM 490 CA LYS A 33 -15.939 5.249 -4.739 1.00 0.46 C ATOM 491 C LYS A 33 -17.133 4.332 -4.469 1.00 0.42 C ATOM 492 O LYS A 33 -18.255 4.635 -4.825 1.00 0.46 O ATOM 493 CB LYS A 33 -15.018 4.596 -5.773 1.00 0.58 C ATOM 494 CG LYS A 33 -15.757 4.398 -7.096 1.00 0.74 C ATOM 495 CD LYS A 33 -14.807 3.745 -8.099 1.00 1.34 C ATOM 496 CE LYS A 33 -15.525 3.537 -9.430 1.00 1.16 C ATOM 497 NZ LYS A 33 -16.692 2.631 -9.234 1.00 1.78 N ATOM 0 H LYS A 33 -14.206 5.126 -3.506 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.294 6.209 -5.113 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.138 5.220 -5.931 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.665 3.635 -5.399 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -16.637 3.772 -6.947 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -16.109 5.356 -7.478 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -13.928 4.373 -8.244 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.455 2.789 -7.712 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -15.859 4.495 -9.828 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -14.839 3.110 -10.161 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -16.982 2.235 -10.151 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -16.427 1.858 -8.591 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -17.483 3.167 -8.823 1.00 1.78 H new ATOM 511 N TYR A 34 -16.900 3.214 -3.837 1.00 0.36 N ATOM 512 CA TYR A 34 -18.019 2.279 -3.537 1.00 0.37 C ATOM 513 C TYR A 34 -18.925 2.898 -2.468 1.00 0.33 C ATOM 514 O TYR A 34 -20.116 2.657 -2.437 1.00 0.55 O ATOM 515 CB TYR A 34 -17.461 0.936 -3.051 1.00 0.40 C ATOM 516 CG TYR A 34 -16.789 0.219 -4.207 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.549 -0.199 -5.308 1.00 1.03 C ATOM 518 CD2 TYR A 34 -15.408 -0.028 -4.180 1.00 1.10 C ATOM 519 CE1 TYR A 34 -16.931 -0.858 -6.377 1.00 1.16 C ATOM 520 CE2 TYR A 34 -14.793 -0.688 -5.251 1.00 1.25 C ATOM 521 CZ TYR A 34 -15.553 -1.102 -6.350 1.00 0.99 C ATOM 522 OH TYR A 34 -14.946 -1.752 -7.405 1.00 1.20 O ATOM 0 H TYR A 34 -15.982 2.908 -3.516 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.602 2.105 -4.441 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.746 1.098 -2.244 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.265 0.321 -2.646 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.612 -0.012 -5.332 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -14.819 0.291 -3.333 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -17.519 -1.179 -7.224 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -13.730 -0.878 -5.228 1.00 1.25 H new ATOM 0 HH TYR A 34 -13.986 -1.840 -7.227 1.00 1.20 H new ATOM 532 N GLY A 35 -18.372 3.705 -1.597 1.00 0.24 N ATOM 533 CA GLY A 35 -19.202 4.356 -0.534 1.00 0.31 C ATOM 534 C GLY A 35 -19.084 3.585 0.783 1.00 0.31 C ATOM 535 O GLY A 35 -19.963 3.636 1.621 1.00 0.36 O ATOM 0 H GLY A 35 -17.380 3.942 -1.575 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.877 5.386 -0.390 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -20.245 4.392 -0.849 1.00 0.31 H new ATOM 539 N VAL A 36 -18.006 2.879 0.981 1.00 0.33 N ATOM 540 CA VAL A 36 -17.840 2.120 2.254 1.00 0.38 C ATOM 541 C VAL A 36 -17.623 3.112 3.400 1.00 0.42 C ATOM 542 O VAL A 36 -17.320 4.268 3.180 1.00 0.45 O ATOM 543 CB VAL A 36 -16.634 1.178 2.142 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.740 0.069 3.193 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.610 0.553 0.747 1.00 0.66 C ATOM 0 H VAL A 36 -17.234 2.794 0.319 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.733 1.526 2.449 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.718 1.744 2.309 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.881 -0.596 3.108 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -16.759 0.512 4.189 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.656 -0.499 3.031 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.754 -0.117 0.663 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.529 -0.010 0.585 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.529 1.340 -0.003 1.00 0.66 H new ATOM 555 N SER A 37 -17.784 2.678 4.620 1.00 0.55 N ATOM 556 CA SER A 37 -17.595 3.608 5.769 1.00 0.64 C ATOM 557 C SER A 37 -16.165 4.156 5.758 1.00 0.50 C ATOM 558 O SER A 37 -15.275 3.586 5.158 1.00 0.93 O ATOM 559 CB SER A 37 -17.841 2.855 7.078 1.00 0.96 C ATOM 560 OG SER A 37 -16.783 1.930 7.293 1.00 1.56 O ATOM 0 H SER A 37 -18.038 1.722 4.870 1.00 0.55 H new ATOM 0 HA SER A 37 -18.300 4.435 5.685 1.00 0.64 H new ATOM 0 HB2 SER A 37 -17.900 3.557 7.909 1.00 0.96 H new ATOM 0 HB3 SER A 37 -18.795 2.330 7.035 1.00 0.96 H new ATOM 0 HG SER A 37 -16.891 1.164 6.691 1.00 1.56 H new ATOM 566 N ASP A 38 -15.940 5.261 6.415 1.00 0.43 N ATOM 567 CA ASP A 38 -14.572 5.853 6.441 1.00 0.37 C ATOM 568 C ASP A 38 -13.688 5.060 7.404 1.00 0.54 C ATOM 569 O ASP A 38 -12.510 5.306 7.526 1.00 1.41 O ATOM 570 CB ASP A 38 -14.654 7.311 6.903 1.00 0.53 C ATOM 571 CG ASP A 38 -15.290 7.372 8.293 1.00 1.52 C ATOM 572 OD1 ASP A 38 -14.848 6.635 9.159 1.00 2.16 O ATOM 573 OD2 ASP A 38 -16.211 8.153 8.467 1.00 2.35 O ATOM 0 H ASP A 38 -16.646 5.781 6.936 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.142 5.813 5.440 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -13.658 7.752 6.928 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.243 7.895 6.196 1.00 0.53 H new ATOM 578 N TYR A 39 -14.247 4.114 8.098 1.00 0.42 N ATOM 579 CA TYR A 39 -13.432 3.310 9.051 1.00 0.33 C ATOM 580 C TYR A 39 -12.390 2.475 8.286 1.00 0.25 C ATOM 581 O TYR A 39 -11.262 2.331 8.712 1.00 0.26 O ATOM 582 CB TYR A 39 -14.366 2.382 9.835 1.00 0.44 C ATOM 583 CG TYR A 39 -13.554 1.389 10.629 1.00 0.57 C ATOM 584 CD1 TYR A 39 -13.182 0.178 10.041 1.00 1.35 C ATOM 585 CD2 TYR A 39 -13.176 1.676 11.945 1.00 1.19 C ATOM 586 CE1 TYR A 39 -12.430 -0.750 10.764 1.00 1.51 C ATOM 587 CE2 TYR A 39 -12.422 0.747 12.672 1.00 1.30 C ATOM 588 CZ TYR A 39 -12.049 -0.467 12.081 1.00 1.02 C ATOM 589 OH TYR A 39 -11.307 -1.384 12.797 1.00 1.27 O ATOM 0 H TYR A 39 -15.234 3.860 8.048 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.907 3.976 9.736 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.997 2.967 10.504 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -15.030 1.856 9.149 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.477 -0.041 9.025 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -13.465 2.612 12.399 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -12.142 -1.686 10.307 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -12.128 0.966 13.688 1.00 1.30 H new ATOM 0 HH TYR A 39 -11.127 -1.031 13.693 1.00 1.27 H new ATOM 599 N TYR A 40 -12.772 1.902 7.177 1.00 0.25 N ATOM 600 CA TYR A 40 -11.825 1.048 6.395 1.00 0.23 C ATOM 601 C TYR A 40 -10.673 1.876 5.808 1.00 0.19 C ATOM 602 O TYR A 40 -9.554 1.414 5.743 1.00 0.19 O ATOM 603 CB TYR A 40 -12.575 0.382 5.240 1.00 0.29 C ATOM 604 CG TYR A 40 -13.608 -0.576 5.779 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.273 -1.916 6.017 1.00 0.66 C ATOM 606 CD2 TYR A 40 -14.906 -0.124 6.035 1.00 0.80 C ATOM 607 CE1 TYR A 40 -14.239 -2.800 6.513 1.00 0.76 C ATOM 608 CE2 TYR A 40 -15.871 -1.007 6.529 1.00 0.94 C ATOM 609 CZ TYR A 40 -15.539 -2.345 6.769 1.00 0.70 C ATOM 610 OH TYR A 40 -16.491 -3.217 7.257 1.00 0.93 O ATOM 0 H TYR A 40 -13.705 1.988 6.774 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.413 0.302 7.074 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.057 1.141 4.623 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.873 -0.151 4.599 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.271 -2.266 5.818 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -15.164 0.909 5.851 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -13.982 -3.832 6.698 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -16.873 -0.656 6.725 1.00 0.94 H new ATOM 0 HH TYR A 40 -17.338 -2.741 7.380 1.00 0.93 H new ATOM 620 N LYS A 41 -10.929 3.074 5.355 1.00 0.18 N ATOM 621 CA LYS A 41 -9.828 3.873 4.749 1.00 0.17 C ATOM 622 C LYS A 41 -8.732 4.085 5.791 1.00 0.16 C ATOM 623 O LYS A 41 -7.561 4.147 5.470 1.00 0.17 O ATOM 624 CB LYS A 41 -10.370 5.220 4.220 1.00 0.22 C ATOM 625 CG LYS A 41 -10.535 6.260 5.358 1.00 0.79 C ATOM 626 CD LYS A 41 -9.304 7.187 5.424 1.00 1.17 C ATOM 627 CE LYS A 41 -9.469 8.345 4.434 1.00 1.68 C ATOM 628 NZ LYS A 41 -8.205 9.134 4.376 1.00 2.14 N ATOM 0 H LYS A 41 -11.842 3.529 5.378 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.405 3.335 3.901 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.691 5.613 3.464 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.331 5.059 3.732 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -11.435 6.852 5.190 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -10.663 5.748 6.311 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -9.185 7.576 6.435 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -8.401 6.623 5.191 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -9.715 7.959 3.445 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.296 8.985 4.741 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -8.317 9.920 3.704 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -7.989 9.513 5.320 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -7.426 8.520 4.063 1.00 2.14 H new ATOM 642 N ASN A 42 -9.097 4.187 7.039 1.00 0.19 N ATOM 643 CA ASN A 42 -8.069 4.382 8.088 1.00 0.21 C ATOM 644 C ASN A 42 -7.262 3.093 8.233 1.00 0.18 C ATOM 645 O ASN A 42 -6.058 3.111 8.399 1.00 0.19 O ATOM 646 CB ASN A 42 -8.744 4.717 9.420 1.00 0.25 C ATOM 647 CG ASN A 42 -9.354 6.117 9.350 1.00 0.32 C ATOM 648 OD1 ASN A 42 -10.461 6.333 9.803 1.00 1.12 O ATOM 649 ND2 ASN A 42 -8.675 7.084 8.797 1.00 1.16 N ATOM 0 H ASN A 42 -10.060 4.143 7.373 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.410 5.204 7.808 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.519 3.983 9.641 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -8.017 4.667 10.230 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -9.073 8.022 8.745 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -7.746 6.902 8.417 1.00 1.16 H new ATOM 656 N LEU A 43 -7.927 1.973 8.169 1.00 0.16 N ATOM 657 CA LEU A 43 -7.223 0.670 8.298 1.00 0.16 C ATOM 658 C LEU A 43 -6.183 0.537 7.179 1.00 0.14 C ATOM 659 O LEU A 43 -5.085 0.063 7.395 1.00 0.17 O ATOM 660 CB LEU A 43 -8.256 -0.459 8.216 1.00 0.17 C ATOM 661 CG LEU A 43 -7.579 -1.830 8.344 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.817 -1.932 9.675 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.659 -2.915 8.293 1.00 0.63 C ATOM 0 H LEU A 43 -8.935 1.906 8.032 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.706 0.612 9.256 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.996 -0.339 9.007 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.791 -0.400 7.268 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.869 -1.960 7.527 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.343 -2.911 9.749 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.054 -1.155 9.718 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.513 -1.802 10.504 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.193 -3.896 8.383 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.360 -2.769 9.115 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.193 -2.852 7.345 1.00 0.63 H new ATOM 675 N ILE A 44 -6.513 0.963 5.987 1.00 0.13 N ATOM 676 CA ILE A 44 -5.534 0.869 4.864 1.00 0.13 C ATOM 677 C ILE A 44 -4.303 1.698 5.224 1.00 0.14 C ATOM 678 O ILE A 44 -3.179 1.311 4.967 1.00 0.15 O ATOM 679 CB ILE A 44 -6.150 1.448 3.583 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.420 0.676 3.193 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.132 1.356 2.444 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.140 -0.825 3.092 1.00 0.38 C ATOM 0 H ILE A 44 -7.416 1.371 5.744 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.267 -0.175 4.701 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.416 2.489 3.764 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -8.200 0.855 3.933 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.795 1.045 2.238 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.567 1.767 1.533 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.239 1.923 2.707 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.863 0.312 2.279 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.055 -1.348 2.815 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.377 -1.003 2.334 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -6.788 -1.195 4.055 1.00 0.38 H new ATOM 694 N ASN A 45 -4.514 2.837 5.816 1.00 0.15 N ATOM 695 CA ASN A 45 -3.369 3.705 6.197 1.00 0.19 C ATOM 696 C ASN A 45 -2.565 3.024 7.303 1.00 0.20 C ATOM 697 O ASN A 45 -1.419 3.347 7.540 1.00 0.28 O ATOM 698 CB ASN A 45 -3.898 5.055 6.692 1.00 0.22 C ATOM 699 CG ASN A 45 -4.483 5.836 5.513 1.00 0.65 C ATOM 700 OD1 ASN A 45 -4.167 5.561 4.372 1.00 1.46 O ATOM 701 ND2 ASN A 45 -5.327 6.804 5.741 1.00 0.94 N ATOM 0 H ASN A 45 -5.435 3.206 6.054 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.725 3.867 5.333 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.661 4.901 7.455 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -3.093 5.625 7.156 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -5.722 7.330 4.962 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -5.592 7.035 6.699 1.00 0.94 H new ATOM 708 N ASN A 46 -3.156 2.075 7.981 1.00 0.17 N ATOM 709 CA ASN A 46 -2.424 1.367 9.071 1.00 0.22 C ATOM 710 C ASN A 46 -1.645 0.185 8.485 1.00 0.24 C ATOM 711 O ASN A 46 -0.856 -0.445 9.160 1.00 0.27 O ATOM 712 CB ASN A 46 -3.427 0.851 10.104 1.00 0.24 C ATOM 713 CG ASN A 46 -2.681 0.092 11.202 1.00 0.41 C ATOM 714 OD1 ASN A 46 -2.961 -1.063 11.456 1.00 1.10 O ATOM 715 ND2 ASN A 46 -1.735 0.695 11.869 1.00 1.22 N ATOM 0 H ASN A 46 -4.114 1.760 7.827 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.729 2.058 9.548 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.982 1.684 10.535 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -4.155 0.197 9.625 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -1.231 0.197 12.603 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -1.499 1.664 11.656 1.00 1.22 H new ATOM 722 N ALA A 47 -1.865 -0.128 7.235 1.00 0.24 N ATOM 723 CA ALA A 47 -1.142 -1.278 6.615 1.00 0.30 C ATOM 724 C ALA A 47 0.368 -1.032 6.667 1.00 0.51 C ATOM 725 O ALA A 47 0.860 -0.010 6.231 1.00 1.49 O ATOM 726 CB ALA A 47 -1.583 -1.427 5.158 1.00 0.21 C ATOM 0 H ALA A 47 -2.513 0.362 6.618 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.376 -2.189 7.165 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.057 -2.266 4.703 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.657 -1.608 5.120 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.350 -0.513 4.612 1.00 0.21 H new ATOM 732 N LYS A 48 1.108 -1.972 7.196 1.00 0.60 N ATOM 733 CA LYS A 48 2.590 -1.812 7.284 1.00 0.53 C ATOM 734 C LYS A 48 3.239 -2.346 6.002 1.00 0.42 C ATOM 735 O LYS A 48 4.366 -2.021 5.685 1.00 0.51 O ATOM 736 CB LYS A 48 3.110 -2.603 8.494 1.00 0.68 C ATOM 737 CG LYS A 48 4.534 -2.146 8.864 1.00 1.13 C ATOM 738 CD LYS A 48 4.483 -0.892 9.751 1.00 1.72 C ATOM 739 CE LYS A 48 5.892 -0.566 10.248 1.00 2.29 C ATOM 740 NZ LYS A 48 5.884 0.754 10.942 1.00 2.97 N ATOM 0 H LYS A 48 0.747 -2.848 7.573 1.00 0.60 H new ATOM 0 HA LYS A 48 2.841 -0.758 7.401 1.00 0.53 H new ATOM 0 HB2 LYS A 48 2.443 -2.459 9.344 1.00 0.68 H new ATOM 0 HB3 LYS A 48 3.111 -3.669 8.266 1.00 0.68 H new ATOM 0 HG2 LYS A 48 5.055 -2.948 9.387 1.00 1.13 H new ATOM 0 HG3 LYS A 48 5.102 -1.935 7.958 1.00 1.13 H new ATOM 0 HD2 LYS A 48 4.080 -0.050 9.188 1.00 1.72 H new ATOM 0 HD3 LYS A 48 3.816 -1.058 10.597 1.00 1.72 H new ATOM 0 HE2 LYS A 48 6.238 -1.344 10.929 1.00 2.29 H new ATOM 0 HE3 LYS A 48 6.588 -0.543 9.410 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 6.843 0.975 11.280 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 5.572 1.493 10.280 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 5.232 0.717 11.751 1.00 2.97 H new ATOM 754 N THR A 49 2.535 -3.171 5.264 1.00 0.35 N ATOM 755 CA THR A 49 3.105 -3.736 4.000 1.00 0.42 C ATOM 756 C THR A 49 2.025 -3.758 2.913 1.00 0.62 C ATOM 757 O THR A 49 0.849 -3.887 3.191 1.00 1.59 O ATOM 758 CB THR A 49 3.604 -5.160 4.262 1.00 0.45 C ATOM 759 OG1 THR A 49 4.144 -5.700 3.063 1.00 0.57 O ATOM 760 CG2 THR A 49 2.448 -6.033 4.749 1.00 0.48 C ATOM 0 H THR A 49 1.587 -3.478 5.484 1.00 0.35 H new ATOM 0 HA THR A 49 3.936 -3.116 3.665 1.00 0.42 H new ATOM 0 HB THR A 49 4.378 -5.137 5.029 1.00 0.45 H new ATOM 0 HG1 THR A 49 4.465 -6.611 3.230 1.00 0.57 H new ATOM 0 HG21 THR A 49 2.809 -7.045 4.934 1.00 0.48 H new ATOM 0 HG22 THR A 49 2.043 -5.618 5.672 1.00 0.48 H new ATOM 0 HG23 THR A 49 1.667 -6.059 3.989 1.00 0.48 H new ATOM 768 N VAL A 50 2.423 -3.620 1.675 1.00 0.44 N ATOM 769 CA VAL A 50 1.432 -3.617 0.558 1.00 0.33 C ATOM 770 C VAL A 50 0.909 -5.027 0.301 1.00 0.37 C ATOM 771 O VAL A 50 -0.166 -5.209 -0.236 1.00 0.40 O ATOM 772 CB VAL A 50 2.094 -3.081 -0.707 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.288 -3.960 -1.086 1.00 0.47 C ATOM 774 CG2 VAL A 50 1.076 -3.081 -1.850 1.00 0.44 C ATOM 0 H VAL A 50 3.396 -3.509 1.389 1.00 0.44 H new ATOM 0 HA VAL A 50 0.593 -2.979 0.836 1.00 0.33 H new ATOM 0 HB VAL A 50 2.444 -2.065 -0.526 1.00 0.42 H new ATOM 0 HG11 VAL A 50 3.755 -3.570 -1.990 1.00 0.47 H new ATOM 0 HG12 VAL A 50 4.014 -3.958 -0.273 1.00 0.47 H new ATOM 0 HG13 VAL A 50 2.947 -4.980 -1.265 1.00 0.47 H new ATOM 0 HG21 VAL A 50 1.546 -2.698 -2.756 1.00 0.44 H new ATOM 0 HG22 VAL A 50 0.725 -4.098 -2.025 1.00 0.44 H new ATOM 0 HG23 VAL A 50 0.231 -2.447 -1.584 1.00 0.44 H new ATOM 784 N GLU A 51 1.654 -6.028 0.667 1.00 0.43 N ATOM 785 CA GLU A 51 1.183 -7.415 0.425 1.00 0.53 C ATOM 786 C GLU A 51 -0.152 -7.594 1.140 1.00 0.49 C ATOM 787 O GLU A 51 -1.070 -8.202 0.629 1.00 0.62 O ATOM 788 CB GLU A 51 2.211 -8.398 0.987 1.00 0.66 C ATOM 789 CG GLU A 51 3.478 -8.347 0.131 1.00 1.57 C ATOM 790 CD GLU A 51 4.522 -9.305 0.703 1.00 1.95 C ATOM 791 OE1 GLU A 51 4.307 -9.797 1.799 1.00 2.64 O ATOM 792 OE2 GLU A 51 5.521 -9.527 0.039 1.00 2.14 O ATOM 0 H GLU A 51 2.564 -5.947 1.121 1.00 0.43 H new ATOM 0 HA GLU A 51 1.061 -7.601 -0.642 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.446 -8.145 2.021 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.801 -9.408 0.991 1.00 0.66 H new ATOM 0 HG2 GLU A 51 3.245 -8.620 -0.898 1.00 1.57 H new ATOM 0 HG3 GLU A 51 3.874 -7.332 0.110 1.00 1.57 H new ATOM 799 N GLY A 52 -0.269 -7.053 2.317 1.00 0.40 N ATOM 800 CA GLY A 52 -1.548 -7.169 3.067 1.00 0.41 C ATOM 801 C GLY A 52 -2.586 -6.214 2.466 1.00 0.31 C ATOM 802 O GLY A 52 -3.775 -6.451 2.548 1.00 0.35 O ATOM 0 H GLY A 52 0.468 -6.534 2.794 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -1.915 -8.195 3.024 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.387 -6.932 4.119 1.00 0.41 H new ATOM 806 N VAL A 53 -2.155 -5.125 1.879 1.00 0.22 N ATOM 807 CA VAL A 53 -3.135 -4.159 1.302 1.00 0.15 C ATOM 808 C VAL A 53 -3.969 -4.833 0.202 1.00 0.14 C ATOM 809 O VAL A 53 -5.179 -4.750 0.202 1.00 0.17 O ATOM 810 CB VAL A 53 -2.382 -2.956 0.724 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.346 -2.066 -0.069 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.774 -2.146 1.870 1.00 0.14 C ATOM 0 H VAL A 53 -1.174 -4.866 1.776 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.810 -3.823 2.090 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.594 -3.311 0.060 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.803 -1.213 -0.476 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.784 -2.641 -0.885 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.138 -1.710 0.590 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.237 -1.289 1.465 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.568 -1.798 2.531 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -1.083 -2.774 2.433 1.00 0.14 H new ATOM 822 N LYS A 54 -3.346 -5.491 -0.738 1.00 0.18 N ATOM 823 CA LYS A 54 -4.136 -6.145 -1.825 1.00 0.21 C ATOM 824 C LYS A 54 -4.950 -7.309 -1.253 1.00 0.20 C ATOM 825 O LYS A 54 -6.064 -7.559 -1.665 1.00 0.21 O ATOM 826 CB LYS A 54 -3.193 -6.650 -2.926 1.00 0.26 C ATOM 827 CG LYS A 54 -2.371 -7.833 -2.411 1.00 0.30 C ATOM 828 CD LYS A 54 -1.268 -8.166 -3.419 1.00 0.78 C ATOM 829 CE LYS A 54 -0.608 -9.490 -3.031 1.00 1.14 C ATOM 830 NZ LYS A 54 -1.632 -10.571 -3.010 1.00 1.73 N ATOM 0 H LYS A 54 -2.334 -5.605 -0.802 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.821 -5.415 -2.255 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -3.770 -6.951 -3.800 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -2.529 -5.846 -3.244 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -1.933 -7.591 -1.443 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -3.015 -8.699 -2.261 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -1.687 -8.236 -4.423 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -0.525 -7.369 -3.438 1.00 0.78 H new ATOM 0 HE2 LYS A 54 0.181 -9.736 -3.741 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -0.139 -9.401 -2.051 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -1.181 -11.480 -3.237 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -2.062 -10.624 -2.064 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -2.369 -10.365 -3.714 1.00 1.73 H new ATOM 844 N ALA A 55 -4.405 -8.021 -0.309 1.00 0.22 N ATOM 845 CA ALA A 55 -5.149 -9.167 0.287 1.00 0.23 C ATOM 846 C ALA A 55 -6.334 -8.648 1.106 1.00 0.20 C ATOM 847 O ALA A 55 -7.406 -9.220 1.099 1.00 0.19 O ATOM 848 CB ALA A 55 -4.210 -9.962 1.197 1.00 0.30 C ATOM 0 H ALA A 55 -3.475 -7.860 0.077 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.520 -9.810 -0.511 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.751 -10.801 1.634 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.369 -10.337 0.614 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -3.840 -9.315 1.992 1.00 0.30 H new ATOM 854 N LEU A 56 -6.144 -7.573 1.821 1.00 0.20 N ATOM 855 CA LEU A 56 -7.251 -7.017 2.651 1.00 0.21 C ATOM 856 C LEU A 56 -8.415 -6.634 1.736 1.00 0.18 C ATOM 857 O LEU A 56 -9.546 -7.014 1.958 1.00 0.19 O ATOM 858 CB LEU A 56 -6.749 -5.763 3.381 1.00 0.26 C ATOM 859 CG LEU A 56 -7.732 -5.353 4.498 1.00 0.30 C ATOM 860 CD1 LEU A 56 -7.461 -6.166 5.777 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.588 -3.851 4.794 1.00 0.46 C ATOM 0 H LEU A 56 -5.267 -7.054 1.866 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.581 -7.760 3.378 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.764 -5.954 3.808 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.635 -4.944 2.671 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.748 -5.558 4.162 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.163 -5.865 6.555 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -7.587 -7.228 5.566 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -6.442 -5.981 6.116 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -8.284 -3.567 5.583 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.568 -3.640 5.116 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -7.809 -3.280 3.892 1.00 0.46 H new ATOM 873 N ILE A 57 -8.137 -5.892 0.699 1.00 0.16 N ATOM 874 CA ILE A 57 -9.212 -5.487 -0.247 1.00 0.17 C ATOM 875 C ILE A 57 -9.798 -6.736 -0.895 1.00 0.17 C ATOM 876 O ILE A 57 -10.983 -6.820 -1.147 1.00 0.20 O ATOM 877 CB ILE A 57 -8.632 -4.588 -1.343 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.011 -3.320 -0.729 1.00 0.19 C ATOM 879 CG2 ILE A 57 -9.730 -4.197 -2.331 1.00 0.23 C ATOM 880 CD1 ILE A 57 -9.033 -2.574 0.143 1.00 0.21 C ATOM 0 H ILE A 57 -7.206 -5.548 0.466 1.00 0.16 H new ATOM 0 HA ILE A 57 -9.984 -4.943 0.297 1.00 0.17 H new ATOM 0 HB ILE A 57 -7.853 -5.141 -1.868 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.143 -3.590 -0.128 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.657 -2.663 -1.523 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.310 -3.558 -3.107 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.146 -5.095 -2.787 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.518 -3.659 -1.805 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.569 -1.682 0.565 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.889 -2.284 -0.467 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.367 -3.226 0.950 1.00 0.21 H new ATOM 892 N ASP A 58 -8.974 -7.705 -1.183 1.00 0.16 N ATOM 893 CA ASP A 58 -9.496 -8.937 -1.835 1.00 0.19 C ATOM 894 C ASP A 58 -10.541 -9.583 -0.927 1.00 0.19 C ATOM 895 O ASP A 58 -11.566 -10.051 -1.380 1.00 0.22 O ATOM 896 CB ASP A 58 -8.345 -9.918 -2.065 1.00 0.21 C ATOM 897 CG ASP A 58 -7.421 -9.377 -3.158 1.00 0.50 C ATOM 898 OD1 ASP A 58 -7.868 -8.537 -3.922 1.00 1.17 O ATOM 899 OD2 ASP A 58 -6.283 -9.813 -3.213 1.00 1.11 O ATOM 0 H ASP A 58 -7.971 -7.698 -0.997 1.00 0.16 H new ATOM 0 HA ASP A 58 -9.951 -8.681 -2.792 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -7.786 -10.062 -1.140 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -8.737 -10.893 -2.355 1.00 0.21 H new ATOM 904 N GLU A 59 -10.301 -9.591 0.352 1.00 0.18 N ATOM 905 CA GLU A 59 -11.292 -10.181 1.285 1.00 0.21 C ATOM 906 C GLU A 59 -12.518 -9.273 1.342 1.00 0.24 C ATOM 907 O GLU A 59 -13.644 -9.728 1.390 1.00 0.30 O ATOM 908 CB GLU A 59 -10.670 -10.318 2.675 1.00 0.23 C ATOM 909 CG GLU A 59 -9.603 -11.415 2.641 1.00 0.25 C ATOM 910 CD GLU A 59 -8.972 -11.563 4.026 1.00 0.38 C ATOM 911 OE1 GLU A 59 -8.107 -10.766 4.348 1.00 0.98 O ATOM 912 OE2 GLU A 59 -9.362 -12.472 4.740 1.00 1.04 O ATOM 0 H GLU A 59 -9.461 -9.214 0.790 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.590 -11.170 0.937 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.226 -9.371 2.983 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.438 -10.563 3.408 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -10.049 -12.360 2.331 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.837 -11.168 1.906 1.00 0.25 H new ATOM 919 N ILE A 60 -12.302 -7.983 1.349 1.00 0.23 N ATOM 920 CA ILE A 60 -13.445 -7.035 1.418 1.00 0.27 C ATOM 921 C ILE A 60 -14.245 -7.065 0.110 1.00 0.28 C ATOM 922 O ILE A 60 -15.459 -7.095 0.120 1.00 0.33 O ATOM 923 CB ILE A 60 -12.915 -5.622 1.662 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.192 -5.581 3.011 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.084 -4.635 1.682 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.414 -4.270 3.136 1.00 0.27 C ATOM 0 H ILE A 60 -11.380 -7.548 1.310 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.102 -7.330 2.236 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.223 -5.348 0.866 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.913 -5.667 3.824 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.512 -6.429 3.097 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.706 -3.627 1.856 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.604 -4.667 0.725 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.775 -4.906 2.480 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.900 -4.242 4.097 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.682 -4.203 2.331 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.105 -3.429 3.070 1.00 0.27 H new ATOM 938 N LEU A 61 -13.582 -7.061 -1.017 1.00 0.25 N ATOM 939 CA LEU A 61 -14.327 -7.096 -2.310 1.00 0.30 C ATOM 940 C LEU A 61 -14.976 -8.469 -2.494 1.00 0.33 C ATOM 941 O LEU A 61 -16.021 -8.593 -3.102 1.00 0.46 O ATOM 942 CB LEU A 61 -13.375 -6.815 -3.486 1.00 0.29 C ATOM 943 CG LEU A 61 -12.921 -5.344 -3.496 1.00 0.32 C ATOM 944 CD1 LEU A 61 -11.940 -5.140 -4.658 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.131 -4.403 -3.681 1.00 1.27 C ATOM 0 H LEU A 61 -12.566 -7.035 -1.098 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.099 -6.326 -2.290 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -12.504 -7.467 -3.416 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -13.874 -7.051 -4.426 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.441 -5.111 -2.545 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -11.610 -4.101 -4.677 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.077 -5.793 -4.525 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -12.435 -5.381 -5.599 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -13.790 -3.368 -3.685 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -14.624 -4.626 -4.627 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -14.835 -4.550 -2.861 1.00 1.27 H new ATOM 957 N ALA A 62 -14.372 -9.502 -1.976 1.00 0.28 N ATOM 958 CA ALA A 62 -14.966 -10.861 -2.127 1.00 0.32 C ATOM 959 C ALA A 62 -16.075 -11.058 -1.089 1.00 0.37 C ATOM 960 O ALA A 62 -16.434 -12.170 -0.759 1.00 0.48 O ATOM 961 CB ALA A 62 -13.881 -11.919 -1.914 1.00 0.31 C ATOM 0 H ALA A 62 -13.495 -9.465 -1.456 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.384 -10.961 -3.129 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.315 -12.913 -2.024 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.091 -11.784 -2.653 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -13.463 -11.815 -0.913 1.00 0.31 H new