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 Set 1.1: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 41:sc= 0.0139 USER MOD Single : A 24 LYS NZ :NH3+ 148:sc= -4.02! (180deg=-7.07!) USER MOD Single : A 28 ASN : amide:sc= -1.34 X(o=-1.3,f=-1.1) USER MOD Single : A 37 SER OG : rot 180:sc= 0 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= -0.242 K(o=-0.24,f=-2.2!) USER MOD Single : A 45 ASN : amide:sc= -2.35! C(o=-2.3!,f=-4.6!) USER MOD Single : A 46 ASN : amide:sc= -0.377 X(o=-0.38,f=-0.014) USER MOD Single : A 48 LYS NZ :NH3+ -161:sc= -0.0381 (180deg=-0.469) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -178:sc= -2.61! (180deg=-2.76) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 6.358 4.492 -3.351 1.00 0.49 N ATOM 274 CA SER A 19 5.585 3.398 -4.003 1.00 0.33 C ATOM 275 C SER A 19 4.647 2.743 -2.985 1.00 0.29 C ATOM 276 O SER A 19 3.518 2.416 -3.289 1.00 0.28 O ATOM 277 CB SER A 19 6.554 2.348 -4.545 1.00 0.41 C ATOM 278 OG SER A 19 7.275 2.897 -5.642 1.00 0.80 O ATOM 0 HA SER A 19 4.995 3.814 -4.820 1.00 0.33 H new ATOM 0 HB2 SER A 19 7.244 2.034 -3.762 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.007 1.460 -4.862 1.00 0.41 H new ATOM 0 HG SER A 19 7.527 3.822 -5.438 1.00 0.80 H new ATOM 284 N LEU A 20 5.102 2.554 -1.776 1.00 0.31 N ATOM 285 CA LEU A 20 4.230 1.923 -0.744 1.00 0.32 C ATOM 286 C LEU A 20 2.992 2.805 -0.534 1.00 0.25 C ATOM 287 O LEU A 20 1.871 2.339 -0.535 1.00 0.23 O ATOM 288 CB LEU A 20 5.019 1.797 0.572 1.00 0.41 C ATOM 289 CG LEU A 20 4.436 0.677 1.447 1.00 0.45 C ATOM 290 CD1 LEU A 20 5.339 0.469 2.667 1.00 0.99 C ATOM 291 CD2 LEU A 20 3.016 1.044 1.910 1.00 1.09 C ATOM 0 H LEU A 20 6.037 2.808 -1.459 1.00 0.31 H new ATOM 0 HA LEU A 20 3.915 0.931 -1.068 1.00 0.32 H new ATOM 0 HB2 LEU A 20 6.067 1.589 0.356 1.00 0.41 H new ATOM 0 HB3 LEU A 20 4.987 2.743 1.113 1.00 0.41 H new ATOM 0 HG LEU A 20 4.386 -0.242 0.864 1.00 0.45 H new ATOM 0 HD11 LEU A 20 4.930 -0.325 3.292 1.00 0.99 H new ATOM 0 HD12 LEU A 20 6.340 0.191 2.336 1.00 0.99 H new ATOM 0 HD13 LEU A 20 5.391 1.393 3.243 1.00 0.99 H new ATOM 0 HD21 LEU A 20 2.616 0.241 2.529 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.049 1.967 2.490 1.00 1.09 H new ATOM 0 HD23 LEU A 20 2.375 1.185 1.040 1.00 1.09 H new ATOM 303 N ALA A 21 3.196 4.080 -0.355 1.00 0.24 N ATOM 304 CA ALA A 21 2.052 5.006 -0.138 1.00 0.22 C ATOM 305 C ALA A 21 1.101 4.972 -1.340 1.00 0.18 C ATOM 306 O ALA A 21 -0.102 5.037 -1.187 1.00 0.19 O ATOM 307 CB ALA A 21 2.579 6.430 0.054 1.00 0.27 C ATOM 0 H ALA A 21 4.115 4.523 -0.350 1.00 0.24 H new ATOM 0 HA ALA A 21 1.507 4.690 0.751 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.742 7.109 0.213 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.240 6.460 0.920 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.131 6.736 -0.834 1.00 0.27 H new ATOM 313 N GLU A 22 1.624 4.896 -2.534 1.00 0.18 N ATOM 314 CA GLU A 22 0.733 4.888 -3.731 1.00 0.19 C ATOM 315 C GLU A 22 -0.214 3.689 -3.671 1.00 0.18 C ATOM 316 O GLU A 22 -1.380 3.797 -3.994 1.00 0.21 O ATOM 317 CB GLU A 22 1.576 4.790 -5.002 1.00 0.24 C ATOM 318 CG GLU A 22 0.683 5.014 -6.224 1.00 0.50 C ATOM 319 CD GLU A 22 1.526 4.916 -7.496 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.739 4.856 -7.377 1.00 1.27 O ATOM 321 OE2 GLU A 22 0.945 4.898 -8.569 1.00 1.15 O ATOM 0 H GLU A 22 2.623 4.839 -2.732 1.00 0.18 H new ATOM 0 HA GLU A 22 0.153 5.811 -3.742 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.374 5.532 -4.980 1.00 0.24 H new ATOM 0 HB3 GLU A 22 2.052 3.811 -5.061 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.115 4.272 -6.246 1.00 0.50 H new ATOM 0 HG3 GLU A 22 0.207 5.993 -6.165 1.00 0.50 H new ATOM 328 N ALA A 23 0.264 2.548 -3.258 1.00 0.18 N ATOM 329 CA ALA A 23 -0.635 1.365 -3.184 1.00 0.19 C ATOM 330 C ALA A 23 -1.778 1.684 -2.223 1.00 0.15 C ATOM 331 O ALA A 23 -2.925 1.371 -2.474 1.00 0.16 O ATOM 332 CB ALA A 23 0.144 0.150 -2.675 1.00 0.23 C ATOM 0 H ALA A 23 1.229 2.385 -2.971 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.031 1.137 -4.174 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.520 -0.713 -2.623 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.967 -0.066 -3.356 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.541 0.362 -1.682 1.00 0.23 H new ATOM 338 N LYS A 24 -1.472 2.319 -1.126 1.00 0.15 N ATOM 339 CA LYS A 24 -2.534 2.677 -0.149 1.00 0.18 C ATOM 340 C LYS A 24 -3.424 3.769 -0.745 1.00 0.19 C ATOM 341 O LYS A 24 -4.629 3.753 -0.589 1.00 0.26 O ATOM 342 CB LYS A 24 -1.880 3.185 1.136 1.00 0.22 C ATOM 343 CG LYS A 24 -1.197 2.017 1.845 1.00 0.21 C ATOM 344 CD LYS A 24 -0.378 2.538 3.026 1.00 0.27 C ATOM 345 CE LYS A 24 0.096 1.356 3.875 1.00 0.53 C ATOM 346 NZ LYS A 24 0.387 0.191 2.991 1.00 1.23 N ATOM 0 H LYS A 24 -0.529 2.606 -0.865 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.143 1.801 0.075 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.152 3.963 0.905 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.630 3.634 1.788 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.944 1.304 2.194 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.550 1.484 1.148 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.478 3.108 2.666 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -0.981 3.216 3.630 1.00 0.27 H new ATOM 0 HE2 LYS A 24 0.989 1.632 4.435 1.00 0.53 H new ATOM 0 HE3 LYS A 24 -0.668 1.090 4.605 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.162 -0.370 3.400 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 -0.463 -0.402 2.907 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.666 0.531 2.049 1.00 1.23 H new ATOM 360 N VAL A 25 -2.843 4.720 -1.428 1.00 0.19 N ATOM 361 CA VAL A 25 -3.665 5.807 -2.031 1.00 0.23 C ATOM 362 C VAL A 25 -4.570 5.210 -3.113 1.00 0.24 C ATOM 363 O VAL A 25 -5.742 5.518 -3.194 1.00 0.27 O ATOM 364 CB VAL A 25 -2.745 6.866 -2.645 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.568 7.864 -3.464 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.010 7.610 -1.527 1.00 0.29 C ATOM 0 H VAL A 25 -1.839 4.790 -1.593 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.280 6.275 -1.262 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.023 6.377 -3.299 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -2.905 8.613 -3.897 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.090 7.337 -4.262 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.296 8.354 -2.817 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.354 8.364 -1.962 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.736 8.093 -0.873 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.416 6.903 -0.949 1.00 0.29 H new ATOM 376 N LEU A 26 -4.035 4.353 -3.941 1.00 0.22 N ATOM 377 CA LEU A 26 -4.866 3.729 -5.012 1.00 0.25 C ATOM 378 C LEU A 26 -6.011 2.943 -4.374 1.00 0.23 C ATOM 379 O LEU A 26 -7.133 2.975 -4.837 1.00 0.28 O ATOM 380 CB LEU A 26 -3.994 2.780 -5.844 1.00 0.26 C ATOM 381 CG LEU A 26 -3.029 3.580 -6.732 1.00 0.31 C ATOM 382 CD1 LEU A 26 -1.937 2.642 -7.254 1.00 0.73 C ATOM 383 CD2 LEU A 26 -3.782 4.194 -7.930 1.00 0.78 C ATOM 0 H LEU A 26 -3.059 4.058 -3.922 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.275 4.507 -5.657 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.430 2.122 -5.184 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.626 2.144 -6.464 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.588 4.384 -6.142 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.247 3.202 -7.886 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.392 2.214 -6.413 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -2.393 1.841 -7.836 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.084 4.757 -8.549 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.232 3.398 -8.523 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.563 4.861 -7.566 1.00 0.78 H new ATOM 395 N ALA A 27 -5.740 2.240 -3.314 1.00 0.18 N ATOM 396 CA ALA A 27 -6.813 1.458 -2.644 1.00 0.18 C ATOM 397 C ALA A 27 -7.776 2.418 -1.939 1.00 0.16 C ATOM 398 O ALA A 27 -8.941 2.126 -1.755 1.00 0.19 O ATOM 399 CB ALA A 27 -6.182 0.517 -1.619 1.00 0.20 C ATOM 0 H ALA A 27 -4.819 2.172 -2.881 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.362 0.875 -3.383 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.964 -0.059 -1.124 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.495 -0.162 -2.123 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.637 1.100 -0.877 1.00 0.20 H new ATOM 405 N ASN A 28 -7.287 3.558 -1.533 1.00 0.15 N ATOM 406 CA ASN A 28 -8.152 4.544 -0.824 1.00 0.14 C ATOM 407 C ASN A 28 -9.321 4.967 -1.722 1.00 0.15 C ATOM 408 O ASN A 28 -10.460 4.991 -1.297 1.00 0.18 O ATOM 409 CB ASN A 28 -7.313 5.775 -0.473 1.00 0.15 C ATOM 410 CG ASN A 28 -8.064 6.639 0.540 1.00 0.17 C ATOM 411 OD1 ASN A 28 -8.816 7.518 0.169 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.887 6.425 1.816 1.00 0.22 N ATOM 0 H ASN A 28 -6.319 3.851 -1.663 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.551 4.088 0.082 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.352 5.467 -0.061 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.103 6.353 -1.373 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.380 6.996 2.502 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.255 5.687 2.126 1.00 0.22 H new ATOM 419 N ARG A 29 -9.057 5.312 -2.955 1.00 0.18 N ATOM 420 CA ARG A 29 -10.167 5.740 -3.856 1.00 0.22 C ATOM 421 C ARG A 29 -11.066 4.552 -4.215 1.00 0.19 C ATOM 422 O ARG A 29 -12.240 4.715 -4.483 1.00 0.21 O ATOM 423 CB ARG A 29 -9.605 6.381 -5.131 1.00 0.31 C ATOM 424 CG ARG A 29 -8.430 5.550 -5.671 1.00 1.18 C ATOM 425 CD ARG A 29 -8.088 5.958 -7.129 1.00 1.46 C ATOM 426 NE ARG A 29 -6.619 6.255 -7.259 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.031 7.149 -6.508 1.00 2.79 C ATOM 428 NH1 ARG A 29 -6.725 7.852 -5.659 1.00 2.95 N ATOM 429 NH2 ARG A 29 -4.749 7.361 -6.628 1.00 3.73 N ATOM 0 H ARG A 29 -8.127 5.316 -3.375 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.768 6.479 -3.326 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -10.388 6.451 -5.887 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.274 7.398 -4.920 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.556 5.692 -5.035 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -8.682 4.490 -5.635 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -8.365 5.156 -7.813 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.670 6.835 -7.414 1.00 1.46 H new ATOM 0 HE ARG A 29 -6.068 5.746 -7.950 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -7.731 7.706 -5.578 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -6.262 8.548 -5.075 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -4.206 6.829 -7.308 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -4.290 8.059 -6.042 1.00 3.73 H new ATOM 443 N GLU A 30 -10.544 3.357 -4.235 1.00 0.21 N ATOM 444 CA GLU A 30 -11.410 2.195 -4.588 1.00 0.28 C ATOM 445 C GLU A 30 -12.564 2.081 -3.595 1.00 0.27 C ATOM 446 O GLU A 30 -13.698 1.901 -3.973 1.00 0.33 O ATOM 447 CB GLU A 30 -10.590 0.903 -4.567 1.00 0.37 C ATOM 448 CG GLU A 30 -9.619 0.903 -5.745 1.00 0.60 C ATOM 449 CD GLU A 30 -8.635 -0.260 -5.600 1.00 0.64 C ATOM 450 OE1 GLU A 30 -8.747 -0.988 -4.626 1.00 1.39 O ATOM 451 OE2 GLU A 30 -7.787 -0.405 -6.465 1.00 1.33 O ATOM 0 H GLU A 30 -9.571 3.135 -4.026 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.811 2.351 -5.590 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.041 0.822 -3.629 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -11.251 0.038 -4.626 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -10.168 0.813 -6.682 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -9.077 1.848 -5.783 1.00 0.60 H new ATOM 458 N LEU A 31 -12.297 2.197 -2.331 1.00 0.23 N ATOM 459 CA LEU A 31 -13.403 2.102 -1.338 1.00 0.28 C ATOM 460 C LEU A 31 -14.272 3.344 -1.469 1.00 0.32 C ATOM 461 O LEU A 31 -15.465 3.321 -1.242 1.00 0.43 O ATOM 462 CB LEU A 31 -12.817 2.041 0.073 1.00 0.26 C ATOM 463 CG LEU A 31 -11.719 0.980 0.122 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.266 0.769 1.573 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.242 -0.350 -0.445 1.00 0.33 C ATOM 0 H LEU A 31 -11.368 2.353 -1.940 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.995 1.205 -1.519 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.411 3.013 0.352 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.600 1.804 0.794 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.876 1.320 -0.479 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.483 0.011 1.603 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.880 1.706 1.974 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -12.113 0.439 2.174 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.451 -1.099 -0.405 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -13.092 -0.689 0.147 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.554 -0.207 -1.479 1.00 0.33 H new ATOM 477 N ASP A 32 -13.664 4.433 -1.825 1.00 0.28 N ATOM 478 CA ASP A 32 -14.407 5.706 -1.972 1.00 0.35 C ATOM 479 C ASP A 32 -15.506 5.564 -3.036 1.00 0.42 C ATOM 480 O ASP A 32 -16.611 6.034 -2.854 1.00 0.54 O ATOM 481 CB ASP A 32 -13.416 6.785 -2.387 1.00 0.38 C ATOM 482 CG ASP A 32 -14.090 8.157 -2.337 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.309 8.197 -2.342 1.00 1.12 O ATOM 484 OD2 ASP A 32 -13.375 9.145 -2.300 1.00 1.14 O ATOM 0 H ASP A 32 -12.666 4.496 -2.024 1.00 0.28 H new ATOM 0 HA ASP A 32 -14.883 5.971 -1.028 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.551 6.771 -1.724 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.049 6.587 -3.394 1.00 0.38 H new ATOM 489 N LYS A 33 -15.222 4.929 -4.148 1.00 0.38 N ATOM 490 CA LYS A 33 -16.277 4.785 -5.199 1.00 0.46 C ATOM 491 C LYS A 33 -17.364 3.819 -4.718 1.00 0.42 C ATOM 492 O LYS A 33 -18.536 4.026 -4.962 1.00 0.46 O ATOM 493 CB LYS A 33 -15.673 4.267 -6.510 1.00 0.58 C ATOM 494 CG LYS A 33 -14.734 3.097 -6.228 1.00 0.74 C ATOM 495 CD LYS A 33 -14.233 2.493 -7.550 1.00 1.34 C ATOM 496 CE LYS A 33 -15.354 1.702 -8.246 1.00 1.16 C ATOM 497 NZ LYS A 33 -14.749 0.712 -9.182 1.00 1.78 N ATOM 0 H LYS A 33 -14.319 4.510 -4.371 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.715 5.766 -5.381 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -16.468 3.951 -7.186 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -15.129 5.068 -7.010 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -13.888 3.435 -5.630 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -15.253 2.336 -5.645 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -13.879 3.287 -8.207 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -13.384 1.837 -7.357 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -15.969 1.191 -7.505 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -16.010 2.381 -8.791 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -15.504 0.175 -9.655 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -14.180 1.211 -9.895 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -14.140 0.058 -8.650 1.00 1.78 H new ATOM 511 N TYR A 34 -16.995 2.765 -4.040 1.00 0.36 N ATOM 512 CA TYR A 34 -18.030 1.805 -3.560 1.00 0.37 C ATOM 513 C TYR A 34 -18.854 2.456 -2.445 1.00 0.33 C ATOM 514 O TYR A 34 -20.024 2.170 -2.282 1.00 0.55 O ATOM 515 CB TYR A 34 -17.367 0.517 -3.053 1.00 0.40 C ATOM 516 CG TYR A 34 -16.800 -0.256 -4.229 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.663 -0.758 -5.214 1.00 1.10 C ATOM 518 CD2 TYR A 34 -15.416 -0.464 -4.344 1.00 1.03 C ATOM 519 CE1 TYR A 34 -17.145 -1.463 -6.306 1.00 1.25 C ATOM 520 CE2 TYR A 34 -14.902 -1.169 -5.439 1.00 1.16 C ATOM 521 CZ TYR A 34 -15.767 -1.668 -6.419 1.00 0.99 C ATOM 522 OH TYR A 34 -15.260 -2.361 -7.500 1.00 1.20 O ATOM 0 H TYR A 34 -16.032 2.529 -3.800 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.691 1.547 -4.387 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.573 0.758 -2.346 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.095 -0.094 -2.519 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.728 -0.600 -5.130 1.00 1.10 H new ATOM 0 HD2 TYR A 34 -14.748 -0.080 -3.587 1.00 1.03 H new ATOM 0 HE1 TYR A 34 -17.811 -1.850 -7.063 1.00 1.25 H new ATOM 0 HE2 TYR A 34 -13.837 -1.328 -5.527 1.00 1.16 H new ATOM 0 HH TYR A 34 -14.284 -2.414 -7.426 1.00 1.20 H new ATOM 532 N GLY A 35 -18.267 3.344 -1.691 1.00 0.24 N ATOM 533 CA GLY A 35 -19.036 4.023 -0.608 1.00 0.31 C ATOM 534 C GLY A 35 -19.144 3.122 0.624 1.00 0.31 C ATOM 535 O GLY A 35 -20.135 3.139 1.326 1.00 0.36 O ATOM 0 H GLY A 35 -17.291 3.629 -1.777 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.546 4.959 -0.339 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -20.033 4.277 -0.967 1.00 0.31 H new ATOM 539 N VAL A 36 -18.134 2.345 0.906 1.00 0.33 N ATOM 540 CA VAL A 36 -18.193 1.465 2.106 1.00 0.38 C ATOM 541 C VAL A 36 -17.795 2.286 3.336 1.00 0.42 C ATOM 542 O VAL A 36 -17.567 3.475 3.247 1.00 0.45 O ATOM 543 CB VAL A 36 -17.233 0.287 1.934 1.00 0.41 C ATOM 544 CG1 VAL A 36 -17.815 -0.703 0.923 1.00 0.71 C ATOM 545 CG2 VAL A 36 -15.883 0.795 1.430 1.00 0.66 C ATOM 0 H VAL A 36 -17.275 2.282 0.360 1.00 0.33 H new ATOM 0 HA VAL A 36 -19.204 1.076 2.231 1.00 0.38 H new ATOM 0 HB VAL A 36 -17.097 -0.211 2.894 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -17.131 -1.543 0.800 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -18.777 -1.068 1.284 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.953 -0.204 -0.036 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.200 -0.046 1.308 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -16.017 1.295 0.471 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -15.467 1.499 2.151 1.00 0.66 H new ATOM 555 N SER A 37 -17.722 1.672 4.482 1.00 0.55 N ATOM 556 CA SER A 37 -17.353 2.435 5.710 1.00 0.64 C ATOM 557 C SER A 37 -15.971 3.076 5.531 1.00 0.50 C ATOM 558 O SER A 37 -15.065 2.482 4.981 1.00 0.93 O ATOM 559 CB SER A 37 -17.326 1.491 6.914 1.00 0.96 C ATOM 560 OG SER A 37 -18.655 1.093 7.225 1.00 1.56 O ATOM 0 H SER A 37 -17.901 0.678 4.624 1.00 0.55 H new ATOM 0 HA SER A 37 -18.093 3.218 5.878 1.00 0.64 H new ATOM 0 HB2 SER A 37 -16.714 0.617 6.692 1.00 0.96 H new ATOM 0 HB3 SER A 37 -16.872 1.988 7.771 1.00 0.96 H new ATOM 0 HG SER A 37 -18.643 0.487 7.995 1.00 1.56 H new ATOM 566 N ASP A 38 -15.810 4.287 5.994 1.00 0.43 N ATOM 567 CA ASP A 38 -14.495 4.981 5.857 1.00 0.37 C ATOM 568 C ASP A 38 -13.469 4.314 6.771 1.00 0.54 C ATOM 569 O ASP A 38 -12.278 4.503 6.628 1.00 1.41 O ATOM 570 CB ASP A 38 -14.650 6.452 6.249 1.00 0.53 C ATOM 571 CG ASP A 38 -15.478 7.180 5.189 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.565 6.673 4.083 1.00 2.35 O ATOM 573 OD2 ASP A 38 -16.011 8.232 5.502 1.00 2.16 O ATOM 0 H ASP A 38 -16.536 4.828 6.464 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.156 4.916 4.823 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -15.136 6.531 7.222 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -13.670 6.919 6.343 1.00 0.53 H new ATOM 578 N TYR A 39 -13.923 3.526 7.702 1.00 0.42 N ATOM 579 CA TYR A 39 -12.980 2.835 8.622 1.00 0.33 C ATOM 580 C TYR A 39 -12.026 1.961 7.801 1.00 0.25 C ATOM 581 O TYR A 39 -10.848 1.870 8.085 1.00 0.26 O ATOM 582 CB TYR A 39 -13.779 1.956 9.588 1.00 0.44 C ATOM 583 CG TYR A 39 -12.833 1.085 10.373 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.450 -0.153 9.851 1.00 1.19 C ATOM 585 CD2 TYR A 39 -12.329 1.516 11.605 1.00 1.35 C ATOM 586 CE1 TYR A 39 -11.565 -0.966 10.561 1.00 1.30 C ATOM 587 CE2 TYR A 39 -11.441 0.702 12.317 1.00 1.51 C ATOM 588 CZ TYR A 39 -11.058 -0.540 11.794 1.00 1.02 C ATOM 589 OH TYR A 39 -10.183 -1.343 12.497 1.00 1.27 O ATOM 0 H TYR A 39 -14.910 3.330 7.866 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.405 3.569 9.187 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.363 2.579 10.265 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.485 1.337 9.034 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -12.839 -0.481 8.898 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -12.625 2.474 12.005 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -11.271 -1.924 10.159 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -11.051 1.031 13.269 1.00 1.51 H new ATOM 0 HH TYR A 39 -9.927 -0.896 13.331 1.00 1.27 H new ATOM 599 N TYR A 40 -12.532 1.311 6.794 1.00 0.25 N ATOM 600 CA TYR A 40 -11.671 0.433 5.958 1.00 0.23 C ATOM 601 C TYR A 40 -10.517 1.246 5.359 1.00 0.19 C ATOM 602 O TYR A 40 -9.396 0.782 5.303 1.00 0.19 O ATOM 603 CB TYR A 40 -12.509 -0.170 4.830 1.00 0.29 C ATOM 604 CG TYR A 40 -13.449 -1.208 5.398 1.00 0.29 C ATOM 605 CD1 TYR A 40 -12.939 -2.409 5.905 1.00 0.80 C ATOM 606 CD2 TYR A 40 -14.831 -0.972 5.414 1.00 0.66 C ATOM 607 CE1 TYR A 40 -13.809 -3.374 6.427 1.00 0.94 C ATOM 608 CE2 TYR A 40 -15.700 -1.937 5.938 1.00 0.76 C ATOM 609 CZ TYR A 40 -15.188 -3.138 6.444 1.00 0.70 C ATOM 610 OH TYR A 40 -16.045 -4.090 6.958 1.00 0.93 O ATOM 0 H TYR A 40 -13.511 1.350 6.512 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.260 -0.363 6.579 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.076 0.613 4.326 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.858 -0.624 4.082 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -11.875 -2.591 5.894 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -15.225 -0.046 5.022 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -13.415 -4.301 6.817 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -16.764 -1.755 5.952 1.00 0.76 H new ATOM 0 HH TYR A 40 -16.968 -3.767 6.895 1.00 0.93 H new ATOM 620 N LYS A 41 -10.765 2.455 4.924 1.00 0.18 N ATOM 621 CA LYS A 41 -9.652 3.263 4.356 1.00 0.17 C ATOM 622 C LYS A 41 -8.595 3.433 5.433 1.00 0.16 C ATOM 623 O LYS A 41 -7.413 3.272 5.202 1.00 0.17 O ATOM 624 CB LYS A 41 -10.152 4.646 3.926 1.00 0.22 C ATOM 625 CG LYS A 41 -11.047 4.525 2.693 1.00 0.79 C ATOM 626 CD LYS A 41 -11.265 5.913 2.087 1.00 1.17 C ATOM 627 CE LYS A 41 -11.969 6.824 3.092 1.00 1.68 C ATOM 628 NZ LYS A 41 -12.557 7.991 2.373 1.00 2.14 N ATOM 0 H LYS A 41 -11.678 2.910 4.938 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.244 2.755 3.482 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -10.706 5.110 4.742 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -9.304 5.295 3.706 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.587 3.864 1.959 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -12.004 4.081 2.967 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -10.307 6.347 1.801 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.862 5.831 1.179 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -12.751 6.273 3.614 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -11.262 7.166 3.847 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -13.037 8.613 3.055 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -11.801 8.521 1.894 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -13.244 7.654 1.668 1.00 2.14 H new ATOM 642 N ASN A 42 -9.024 3.757 6.615 1.00 0.19 N ATOM 643 CA ASN A 42 -8.064 3.940 7.728 1.00 0.21 C ATOM 644 C ASN A 42 -7.301 2.637 7.967 1.00 0.18 C ATOM 645 O ASN A 42 -6.113 2.635 8.219 1.00 0.19 O ATOM 646 CB ASN A 42 -8.822 4.327 8.998 1.00 0.25 C ATOM 647 CG ASN A 42 -7.831 4.516 10.148 1.00 0.32 C ATOM 648 OD1 ASN A 42 -6.643 4.645 9.927 1.00 1.12 O ATOM 649 ND2 ASN A 42 -8.272 4.540 11.376 1.00 1.16 N ATOM 0 H ASN A 42 -10.004 3.904 6.858 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.359 4.730 7.470 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.383 5.247 8.833 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.546 3.553 9.252 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -7.620 4.667 12.150 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -9.269 4.432 11.562 1.00 1.16 H new ATOM 656 N LEU A 43 -7.979 1.525 7.900 1.00 0.16 N ATOM 657 CA LEU A 43 -7.299 0.221 8.134 1.00 0.16 C ATOM 658 C LEU A 43 -6.194 0.032 7.090 1.00 0.14 C ATOM 659 O LEU A 43 -5.114 -0.432 7.393 1.00 0.17 O ATOM 660 CB LEU A 43 -8.334 -0.903 8.031 1.00 0.17 C ATOM 661 CG LEU A 43 -7.677 -2.270 8.266 1.00 0.20 C ATOM 662 CD1 LEU A 43 -7.040 -2.322 9.665 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.759 -3.349 8.160 1.00 0.63 C ATOM 0 H LEU A 43 -8.976 1.463 7.693 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.849 0.201 9.126 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.125 -0.744 8.764 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.802 -0.884 7.047 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.897 -2.435 7.522 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.578 -3.297 9.818 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.282 -1.544 9.749 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.809 -2.162 10.421 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.312 -4.330 8.324 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.527 -3.170 8.913 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.209 -3.317 7.168 1.00 0.63 H new ATOM 675 N ILE A 44 -6.452 0.403 5.863 1.00 0.13 N ATOM 676 CA ILE A 44 -5.409 0.259 4.807 1.00 0.13 C ATOM 677 C ILE A 44 -4.187 1.087 5.201 1.00 0.14 C ATOM 678 O ILE A 44 -3.059 0.674 5.021 1.00 0.15 O ATOM 679 CB ILE A 44 -5.958 0.749 3.462 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.020 -0.237 2.972 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.820 0.833 2.438 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.749 0.345 1.760 1.00 0.38 C ATOM 0 H ILE A 44 -7.338 0.798 5.548 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.127 -0.789 4.710 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.400 1.738 3.583 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -6.553 -1.185 2.706 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.732 -0.445 3.771 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.214 1.182 1.484 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.061 1.530 2.794 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.374 -0.153 2.308 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.504 -0.362 1.416 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -8.230 1.282 2.040 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -7.033 0.530 0.959 1.00 0.38 H new ATOM 694 N ASN A 45 -4.406 2.253 5.740 1.00 0.15 N ATOM 695 CA ASN A 45 -3.263 3.112 6.150 1.00 0.19 C ATOM 696 C ASN A 45 -2.393 2.345 7.147 1.00 0.20 C ATOM 697 O ASN A 45 -1.181 2.439 7.129 1.00 0.28 O ATOM 698 CB ASN A 45 -3.797 4.388 6.810 1.00 0.22 C ATOM 699 CG ASN A 45 -2.626 5.270 7.245 1.00 0.65 C ATOM 700 OD1 ASN A 45 -1.515 4.799 7.385 1.00 1.46 O ATOM 701 ND2 ASN A 45 -2.828 6.540 7.473 1.00 0.94 N ATOM 0 H ASN A 45 -5.330 2.649 5.914 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.669 3.379 5.276 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.435 4.931 6.112 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -4.413 4.133 7.672 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -2.054 7.135 7.768 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.760 6.937 7.356 1.00 0.94 H new ATOM 708 N ASN A 46 -3.000 1.589 8.017 1.00 0.17 N ATOM 709 CA ASN A 46 -2.211 0.816 9.018 1.00 0.22 C ATOM 710 C ASN A 46 -1.448 -0.316 8.320 1.00 0.24 C ATOM 711 O ASN A 46 -0.494 -0.849 8.850 1.00 0.27 O ATOM 712 CB ASN A 46 -3.159 0.218 10.060 1.00 0.24 C ATOM 713 CG ASN A 46 -3.732 1.334 10.936 1.00 0.41 C ATOM 714 OD1 ASN A 46 -4.927 1.401 11.148 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.928 2.219 11.458 1.00 1.22 N ATOM 0 H ASN A 46 -4.011 1.472 8.079 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.500 1.483 9.505 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.967 -0.320 9.564 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.627 -0.505 10.678 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -3.302 2.966 12.043 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -1.925 2.164 11.281 1.00 1.22 H new ATOM 722 N ALA A 47 -1.865 -0.698 7.142 1.00 0.24 N ATOM 723 CA ALA A 47 -1.164 -1.807 6.426 1.00 0.30 C ATOM 724 C ALA A 47 0.319 -1.461 6.257 1.00 0.51 C ATOM 725 O ALA A 47 0.667 -0.400 5.782 1.00 1.49 O ATOM 726 CB ALA A 47 -1.801 -2.001 5.047 1.00 0.21 C ATOM 0 H ALA A 47 -2.658 -0.292 6.645 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.255 -2.725 7.006 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.292 -2.809 4.522 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.855 -2.252 5.165 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.710 -1.080 4.471 1.00 0.21 H new ATOM 732 N LYS A 48 1.198 -2.354 6.646 1.00 0.60 N ATOM 733 CA LYS A 48 2.667 -2.088 6.513 1.00 0.53 C ATOM 734 C LYS A 48 3.225 -2.830 5.296 1.00 0.42 C ATOM 735 O LYS A 48 4.406 -2.768 5.015 1.00 0.51 O ATOM 736 CB LYS A 48 3.392 -2.574 7.770 1.00 0.68 C ATOM 737 CG LYS A 48 2.939 -1.742 8.971 1.00 1.13 C ATOM 738 CD LYS A 48 3.662 -2.226 10.231 1.00 1.72 C ATOM 739 CE LYS A 48 3.209 -1.393 11.432 1.00 2.29 C ATOM 740 NZ LYS A 48 3.620 0.027 11.240 1.00 2.97 N ATOM 0 H LYS A 48 0.961 -3.259 7.052 1.00 0.60 H new ATOM 0 HA LYS A 48 2.822 -1.016 6.387 1.00 0.53 H new ATOM 0 HB2 LYS A 48 3.177 -3.629 7.942 1.00 0.68 H new ATOM 0 HB3 LYS A 48 4.470 -2.486 7.638 1.00 0.68 H new ATOM 0 HG2 LYS A 48 3.154 -0.688 8.798 1.00 1.13 H new ATOM 0 HG3 LYS A 48 1.860 -1.830 9.102 1.00 1.13 H new ATOM 0 HD2 LYS A 48 3.446 -3.280 10.404 1.00 1.72 H new ATOM 0 HD3 LYS A 48 4.741 -2.138 10.100 1.00 1.72 H new ATOM 0 HE2 LYS A 48 2.127 -1.457 11.544 1.00 2.29 H new ATOM 0 HE3 LYS A 48 3.648 -1.788 12.348 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 3.610 0.518 12.157 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 4.579 0.060 10.840 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 2.957 0.495 10.589 1.00 2.97 H new ATOM 754 N THR A 49 2.390 -3.538 4.578 1.00 0.35 N ATOM 755 CA THR A 49 2.867 -4.300 3.379 1.00 0.42 C ATOM 756 C THR A 49 1.969 -3.983 2.184 1.00 0.62 C ATOM 757 O THR A 49 0.769 -3.854 2.316 1.00 1.59 O ATOM 758 CB THR A 49 2.797 -5.796 3.683 1.00 0.45 C ATOM 759 OG1 THR A 49 1.449 -6.162 3.943 1.00 0.57 O ATOM 760 CG2 THR A 49 3.655 -6.100 4.911 1.00 0.48 C ATOM 0 H THR A 49 1.392 -3.623 4.771 1.00 0.35 H new ATOM 0 HA THR A 49 3.893 -4.016 3.145 1.00 0.42 H new ATOM 0 HB THR A 49 3.168 -6.363 2.829 1.00 0.45 H new ATOM 0 HG1 THR A 49 1.402 -7.122 4.136 1.00 0.57 H new ATOM 0 HG21 THR A 49 3.609 -7.166 5.132 1.00 0.48 H new ATOM 0 HG22 THR A 49 4.688 -5.815 4.712 1.00 0.48 H new ATOM 0 HG23 THR A 49 3.281 -5.536 5.765 1.00 0.48 H new ATOM 768 N VAL A 50 2.538 -3.858 1.016 1.00 0.44 N ATOM 769 CA VAL A 50 1.710 -3.550 -0.182 1.00 0.33 C ATOM 770 C VAL A 50 0.852 -4.764 -0.537 1.00 0.37 C ATOM 771 O VAL A 50 -0.279 -4.634 -0.961 1.00 0.40 O ATOM 772 CB VAL A 50 2.618 -3.196 -1.364 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.447 -1.957 -1.019 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.560 -4.367 -1.667 1.00 0.44 C ATOM 0 H VAL A 50 3.538 -3.956 0.841 1.00 0.44 H new ATOM 0 HA VAL A 50 1.062 -2.701 0.037 1.00 0.33 H new ATOM 0 HB VAL A 50 2.001 -2.993 -2.239 1.00 0.42 H new ATOM 0 HG11 VAL A 50 4.093 -1.706 -1.860 1.00 0.47 H new ATOM 0 HG12 VAL A 50 2.781 -1.120 -0.810 1.00 0.47 H new ATOM 0 HG13 VAL A 50 4.059 -2.162 -0.140 1.00 0.47 H new ATOM 0 HG21 VAL A 50 4.203 -4.109 -2.509 1.00 0.44 H new ATOM 0 HG22 VAL A 50 4.175 -4.575 -0.791 1.00 0.44 H new ATOM 0 HG23 VAL A 50 2.973 -5.251 -1.917 1.00 0.44 H new ATOM 784 N GLU A 51 1.379 -5.945 -0.376 1.00 0.43 N ATOM 785 CA GLU A 51 0.589 -7.162 -0.710 1.00 0.53 C ATOM 786 C GLU A 51 -0.680 -7.204 0.147 1.00 0.49 C ATOM 787 O GLU A 51 -1.746 -7.559 -0.317 1.00 0.62 O ATOM 788 CB GLU A 51 1.446 -8.404 -0.430 1.00 0.66 C ATOM 789 CG GLU A 51 0.884 -9.611 -1.188 1.00 1.57 C ATOM 790 CD GLU A 51 -0.491 -9.974 -0.625 1.00 1.95 C ATOM 791 OE1 GLU A 51 -0.573 -10.231 0.564 1.00 2.64 O ATOM 792 OE2 GLU A 51 -1.438 -9.987 -1.394 1.00 2.14 O ATOM 0 H GLU A 51 2.322 -6.120 -0.028 1.00 0.43 H new ATOM 0 HA GLU A 51 0.305 -7.141 -1.762 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.477 -8.221 -0.734 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.462 -8.611 0.640 1.00 0.66 H new ATOM 0 HG2 GLU A 51 0.804 -9.381 -2.251 1.00 1.57 H new ATOM 0 HG3 GLU A 51 1.562 -10.460 -1.095 1.00 1.57 H new ATOM 799 N GLY A 52 -0.570 -6.847 1.394 1.00 0.40 N ATOM 800 CA GLY A 52 -1.759 -6.868 2.293 1.00 0.41 C ATOM 801 C GLY A 52 -2.792 -5.837 1.830 1.00 0.31 C ATOM 802 O GLY A 52 -3.980 -6.009 2.019 1.00 0.35 O ATOM 0 H GLY A 52 0.297 -6.539 1.834 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.204 -7.863 2.296 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.453 -6.653 3.317 1.00 0.41 H new ATOM 806 N VAL A 53 -2.353 -4.755 1.248 1.00 0.22 N ATOM 807 CA VAL A 53 -3.316 -3.707 0.804 1.00 0.15 C ATOM 808 C VAL A 53 -4.302 -4.288 -0.218 1.00 0.14 C ATOM 809 O VAL A 53 -5.495 -4.117 -0.094 1.00 0.17 O ATOM 810 CB VAL A 53 -2.537 -2.542 0.181 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.503 -1.569 -0.505 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.765 -1.811 1.281 1.00 0.14 C ATOM 0 H VAL A 53 -1.371 -4.551 1.061 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.883 -3.350 1.663 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.841 -2.930 -0.563 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.939 -0.746 -0.944 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -4.051 -2.092 -1.289 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.206 -1.176 0.229 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.209 -0.981 0.845 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.465 -1.428 2.024 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -1.071 -2.502 1.759 1.00 0.14 H new ATOM 822 N LYS A 54 -3.825 -4.961 -1.229 1.00 0.18 N ATOM 823 CA LYS A 54 -4.759 -5.531 -2.250 1.00 0.21 C ATOM 824 C LYS A 54 -5.570 -6.681 -1.645 1.00 0.20 C ATOM 825 O LYS A 54 -6.746 -6.831 -1.917 1.00 0.21 O ATOM 826 CB LYS A 54 -3.961 -6.053 -3.455 1.00 0.26 C ATOM 827 CG LYS A 54 -3.348 -4.876 -4.261 1.00 0.30 C ATOM 828 CD LYS A 54 -1.895 -4.610 -3.812 1.00 0.78 C ATOM 829 CE LYS A 54 -0.924 -5.475 -4.626 1.00 1.14 C ATOM 830 NZ LYS A 54 -1.506 -6.833 -4.819 1.00 1.73 N ATOM 0 H LYS A 54 -2.835 -5.142 -1.395 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.440 -4.744 -2.575 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -3.168 -6.717 -3.112 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -4.612 -6.642 -4.101 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -3.369 -5.107 -5.326 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -3.949 -3.978 -4.118 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -1.653 -3.555 -3.944 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -1.788 -4.831 -2.750 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -0.730 -5.011 -5.593 1.00 1.14 H new ATOM 0 HE3 LYS A 54 0.033 -5.549 -4.110 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -0.832 -7.428 -5.342 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -1.701 -7.262 -3.892 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -2.392 -6.758 -5.358 1.00 1.73 H new ATOM 844 N ALA A 55 -4.954 -7.503 -0.846 1.00 0.22 N ATOM 845 CA ALA A 55 -5.689 -8.653 -0.245 1.00 0.23 C ATOM 846 C ALA A 55 -6.796 -8.151 0.690 1.00 0.20 C ATOM 847 O ALA A 55 -7.754 -8.849 0.956 1.00 0.19 O ATOM 848 CB ALA A 55 -4.708 -9.518 0.549 1.00 0.30 C ATOM 0 H ALA A 55 -3.972 -7.430 -0.581 1.00 0.22 H new ATOM 0 HA ALA A 55 -6.143 -9.240 -1.044 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.241 -10.360 0.991 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.929 -9.890 -0.117 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.254 -8.921 1.340 1.00 0.30 H new ATOM 854 N LEU A 56 -6.674 -6.955 1.197 1.00 0.20 N ATOM 855 CA LEU A 56 -7.724 -6.432 2.119 1.00 0.21 C ATOM 856 C LEU A 56 -9.003 -6.182 1.320 1.00 0.18 C ATOM 857 O LEU A 56 -10.087 -6.541 1.735 1.00 0.19 O ATOM 858 CB LEU A 56 -7.245 -5.123 2.755 1.00 0.26 C ATOM 859 CG LEU A 56 -8.236 -4.664 3.841 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.029 -5.468 5.133 1.00 0.34 C ATOM 861 CD2 LEU A 56 -8.014 -3.178 4.133 1.00 0.46 C ATOM 0 H LEU A 56 -5.897 -6.319 1.015 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.919 -7.158 2.908 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -6.256 -5.263 3.191 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -7.150 -4.352 1.990 1.00 0.26 H new ATOM 0 HG LEU A 56 -9.252 -4.828 3.481 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.738 -5.130 5.889 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.190 -6.527 4.932 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.012 -5.318 5.496 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -8.714 -2.850 4.901 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.993 -3.024 4.483 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -8.177 -2.600 3.223 1.00 0.46 H new ATOM 873 N ILE A 57 -8.882 -5.590 0.167 1.00 0.16 N ATOM 874 CA ILE A 57 -10.086 -5.343 -0.670 1.00 0.17 C ATOM 875 C ILE A 57 -10.716 -6.693 -0.986 1.00 0.17 C ATOM 876 O ILE A 57 -11.921 -6.843 -1.002 1.00 0.20 O ATOM 877 CB ILE A 57 -9.677 -4.628 -1.970 1.00 0.18 C ATOM 878 CG1 ILE A 57 -9.448 -3.133 -1.700 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.773 -4.780 -3.028 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.553 -2.944 -0.476 1.00 0.21 C ATOM 0 H ILE A 57 -8.001 -5.266 -0.232 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.799 -4.709 -0.143 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.755 -5.081 -2.335 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -8.988 -2.666 -2.571 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -10.404 -2.635 -1.540 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -10.470 -4.269 -3.942 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.931 -5.838 -3.239 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -11.700 -4.341 -2.658 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.400 -1.880 -0.298 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.029 -3.393 0.396 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -7.590 -3.424 -0.651 1.00 0.21 H new ATOM 892 N ASP A 58 -9.903 -7.679 -1.243 1.00 0.16 N ATOM 893 CA ASP A 58 -10.458 -9.018 -1.564 1.00 0.19 C ATOM 894 C ASP A 58 -11.292 -9.504 -0.381 1.00 0.19 C ATOM 895 O ASP A 58 -12.352 -10.066 -0.549 1.00 0.22 O ATOM 896 CB ASP A 58 -9.314 -10.001 -1.819 1.00 0.21 C ATOM 897 CG ASP A 58 -8.619 -9.650 -3.136 1.00 0.50 C ATOM 898 OD1 ASP A 58 -9.232 -8.970 -3.943 1.00 1.11 O ATOM 899 OD2 ASP A 58 -7.488 -10.069 -3.316 1.00 1.17 O ATOM 0 H ASP A 58 -8.885 -7.614 -1.244 1.00 0.16 H new ATOM 0 HA ASP A 58 -11.081 -8.954 -2.456 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.599 -9.963 -0.997 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.699 -11.020 -1.860 1.00 0.21 H new ATOM 904 N GLU A 59 -10.831 -9.275 0.818 1.00 0.18 N ATOM 905 CA GLU A 59 -11.613 -9.712 2.004 1.00 0.21 C ATOM 906 C GLU A 59 -12.842 -8.818 2.148 1.00 0.24 C ATOM 907 O GLU A 59 -13.920 -9.270 2.478 1.00 0.30 O ATOM 908 CB GLU A 59 -10.751 -9.603 3.263 1.00 0.23 C ATOM 909 CG GLU A 59 -9.655 -10.669 3.230 1.00 0.25 C ATOM 910 CD GLU A 59 -8.795 -10.556 4.490 1.00 0.38 C ATOM 911 OE1 GLU A 59 -7.921 -9.705 4.511 1.00 0.98 O ATOM 912 OE2 GLU A 59 -9.025 -11.321 5.411 1.00 1.04 O ATOM 0 H GLU A 59 -9.949 -8.806 1.025 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.923 -10.749 1.874 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.305 -8.610 3.325 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.370 -9.731 4.151 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -10.100 -11.662 3.169 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -9.036 -10.542 2.342 1.00 0.25 H new ATOM 919 N ILE A 60 -12.681 -7.544 1.913 1.00 0.23 N ATOM 920 CA ILE A 60 -13.833 -6.613 2.048 1.00 0.27 C ATOM 921 C ILE A 60 -14.847 -6.864 0.931 1.00 0.28 C ATOM 922 O ILE A 60 -16.030 -6.995 1.176 1.00 0.33 O ATOM 923 CB ILE A 60 -13.336 -5.169 1.978 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.429 -4.888 3.178 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.532 -4.214 2.008 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.730 -3.540 2.993 1.00 0.27 C ATOM 0 H ILE A 60 -11.801 -7.110 1.634 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.317 -6.784 3.009 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.777 -5.020 1.054 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -13.017 -4.881 4.096 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.689 -5.681 3.280 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -14.177 -3.185 1.958 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -15.180 -4.416 1.155 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -15.091 -4.360 2.932 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -11.085 -3.344 3.850 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -11.129 -3.564 2.084 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.477 -2.751 2.913 1.00 0.27 H new ATOM 938 N LEU A 61 -14.400 -6.936 -0.294 1.00 0.25 N ATOM 939 CA LEU A 61 -15.353 -7.181 -1.412 1.00 0.30 C ATOM 940 C LEU A 61 -15.887 -8.613 -1.325 1.00 0.33 C ATOM 941 O LEU A 61 -17.056 -8.860 -1.544 1.00 0.46 O ATOM 942 CB LEU A 61 -14.650 -6.955 -2.760 1.00 0.29 C ATOM 943 CG LEU A 61 -14.501 -5.446 -3.043 1.00 0.32 C ATOM 944 CD1 LEU A 61 -13.656 -5.245 -4.314 1.00 1.15 C ATOM 945 CD2 LEU A 61 -15.889 -4.789 -3.237 1.00 1.27 C ATOM 0 H LEU A 61 -13.422 -6.836 -0.567 1.00 0.25 H new ATOM 0 HA LEU A 61 -16.188 -6.485 -1.334 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.668 -7.428 -2.749 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -15.222 -7.427 -3.559 1.00 0.29 H new ATOM 0 HG LEU A 61 -14.008 -4.977 -2.192 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -13.550 -4.179 -4.515 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -12.670 -5.687 -4.169 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -14.149 -5.726 -5.159 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -15.763 -3.725 -3.436 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -16.399 -5.257 -4.079 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -16.484 -4.922 -2.333 1.00 1.27 H new ATOM 957 N ALA A 62 -15.050 -9.558 -0.994 1.00 0.28 N ATOM 958 CA ALA A 62 -15.531 -10.964 -0.882 1.00 0.32 C ATOM 959 C ALA A 62 -16.585 -11.045 0.226 1.00 0.37 C ATOM 960 O ALA A 62 -17.553 -11.771 0.127 1.00 0.48 O ATOM 961 CB ALA A 62 -14.361 -11.889 -0.541 1.00 0.31 C ATOM 0 H ALA A 62 -14.059 -9.419 -0.797 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.966 -11.276 -1.832 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.720 -12.915 -0.461 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.608 -11.828 -1.327 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -13.920 -11.583 0.408 1.00 0.31 H new