USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 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= -0.884! C(o=-0.44!,f=-22!) USER MOD Set 1.2: A 41 LYS NZ :NH3+ -108:sc= 0.442 (180deg=-0.859) USER MOD Single : A 19 SER OG : rot 180:sc= -0.078 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -74:sc= 0.166 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 K(o=0,f=-0.94) USER MOD Single : A 45 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.53) USER MOD Single : A 46 ASN : amide:sc= -0.231 K(o=-0.23,f=-2!) USER MOD Single : A 48 LYS NZ :NH3+ 153:sc= -1.23 (180deg=-2.48!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0202 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.949 3.256 -4.082 1.00 0.49 N ATOM 274 CA SER A 19 4.899 2.297 -4.544 1.00 0.33 C ATOM 275 C SER A 19 3.913 1.990 -3.414 1.00 0.29 C ATOM 276 O SER A 19 2.724 1.867 -3.636 1.00 0.28 O ATOM 277 CB SER A 19 5.559 0.999 -5.006 1.00 0.41 C ATOM 278 OG SER A 19 6.106 0.322 -3.882 1.00 0.80 O ATOM 0 HA SER A 19 4.354 2.751 -5.372 1.00 0.33 H new ATOM 0 HB2 SER A 19 4.828 0.364 -5.506 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.343 1.215 -5.732 1.00 0.41 H new ATOM 0 HG SER A 19 6.529 -0.512 -4.176 1.00 0.80 H new ATOM 284 N LEU A 20 4.390 1.850 -2.210 1.00 0.31 N ATOM 285 CA LEU A 20 3.474 1.533 -1.077 1.00 0.32 C ATOM 286 C LEU A 20 2.431 2.640 -0.928 1.00 0.25 C ATOM 287 O LEU A 20 1.248 2.381 -0.838 1.00 0.23 O ATOM 288 CB LEU A 20 4.295 1.412 0.214 1.00 0.41 C ATOM 289 CG LEU A 20 3.367 1.306 1.435 1.00 0.45 C ATOM 290 CD1 LEU A 20 2.330 0.191 1.221 1.00 0.99 C ATOM 291 CD2 LEU A 20 4.212 0.991 2.673 1.00 1.09 C ATOM 0 H LEU A 20 5.375 1.941 -1.960 1.00 0.31 H new ATOM 0 HA LEU A 20 2.962 0.591 -1.273 1.00 0.32 H new ATOM 0 HB2 LEU A 20 4.938 0.534 0.162 1.00 0.41 H new ATOM 0 HB3 LEU A 20 4.947 2.279 0.320 1.00 0.41 H new ATOM 0 HG LEU A 20 2.840 2.250 1.572 1.00 0.45 H new ATOM 0 HD11 LEU A 20 1.679 0.127 2.093 1.00 0.99 H new ATOM 0 HD12 LEU A 20 1.732 0.415 0.338 1.00 0.99 H new ATOM 0 HD13 LEU A 20 2.843 -0.761 1.080 1.00 0.99 H new ATOM 0 HD21 LEU A 20 3.564 0.913 3.546 1.00 1.09 H new ATOM 0 HD22 LEU A 20 4.736 0.047 2.525 1.00 1.09 H new ATOM 0 HD23 LEU A 20 4.938 1.788 2.830 1.00 1.09 H new ATOM 303 N ALA A 21 2.854 3.871 -0.888 1.00 0.24 N ATOM 304 CA ALA A 21 1.877 4.976 -0.728 1.00 0.22 C ATOM 305 C ALA A 21 0.886 4.957 -1.895 1.00 0.18 C ATOM 306 O ALA A 21 -0.307 5.084 -1.706 1.00 0.19 O ATOM 307 CB ALA A 21 2.622 6.312 -0.710 1.00 0.27 C ATOM 0 H ALA A 21 3.830 4.157 -0.959 1.00 0.24 H new ATOM 0 HA ALA A 21 1.333 4.849 0.208 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.907 7.126 -0.593 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.326 6.325 0.122 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.165 6.438 -1.647 1.00 0.27 H new ATOM 313 N GLU A 22 1.367 4.800 -3.097 1.00 0.18 N ATOM 314 CA GLU A 22 0.442 4.777 -4.265 1.00 0.19 C ATOM 315 C GLU A 22 -0.544 3.615 -4.124 1.00 0.18 C ATOM 316 O GLU A 22 -1.713 3.741 -4.433 1.00 0.21 O ATOM 317 CB GLU A 22 1.250 4.601 -5.553 1.00 0.24 C ATOM 318 CG GLU A 22 0.321 4.736 -6.761 1.00 0.50 C ATOM 319 CD GLU A 22 1.129 4.561 -8.048 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.345 4.530 -7.963 1.00 1.27 O ATOM 321 OE2 GLU A 22 0.516 4.460 -9.099 1.00 1.15 O ATOM 0 H GLU A 22 2.356 4.687 -3.321 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.110 5.716 -4.303 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.041 5.349 -5.604 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.734 3.624 -5.561 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.470 3.987 -6.711 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.164 5.712 -6.753 1.00 0.50 H new ATOM 328 N ALA A 23 -0.086 2.481 -3.665 1.00 0.18 N ATOM 329 CA ALA A 23 -1.007 1.319 -3.514 1.00 0.19 C ATOM 330 C ALA A 23 -2.135 1.687 -2.548 1.00 0.15 C ATOM 331 O ALA A 23 -3.291 1.410 -2.797 1.00 0.16 O ATOM 332 CB ALA A 23 -0.233 0.112 -2.975 1.00 0.23 C ATOM 0 H ALA A 23 0.881 2.310 -3.390 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.432 1.063 -4.485 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.910 -0.735 -2.866 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.565 -0.148 -3.670 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.197 0.360 -2.005 1.00 0.23 H new ATOM 338 N LYS A 24 -1.813 2.320 -1.450 1.00 0.15 N ATOM 339 CA LYS A 24 -2.882 2.706 -0.489 1.00 0.18 C ATOM 340 C LYS A 24 -3.735 3.808 -1.114 1.00 0.19 C ATOM 341 O LYS A 24 -4.942 3.816 -0.987 1.00 0.26 O ATOM 342 CB LYS A 24 -2.257 3.215 0.813 1.00 0.22 C ATOM 343 CG LYS A 24 -1.604 2.050 1.561 1.00 0.21 C ATOM 344 CD LYS A 24 -1.086 2.534 2.923 1.00 0.27 C ATOM 345 CE LYS A 24 0.084 3.506 2.733 1.00 0.53 C ATOM 346 NZ LYS A 24 0.868 3.589 3.998 1.00 1.23 N ATOM 0 H LYS A 24 -0.865 2.583 -1.181 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.502 1.838 -0.265 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.514 3.982 0.596 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -3.021 3.679 1.438 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.326 1.245 1.701 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.782 1.643 0.972 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -1.890 3.025 3.472 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -0.766 1.681 3.522 1.00 0.27 H new ATOM 0 HE2 LYS A 24 0.723 3.168 1.917 1.00 0.53 H new ATOM 0 HE3 LYS A 24 -0.289 4.492 2.458 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.662 4.248 3.871 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 0.254 3.930 4.765 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 1.235 2.647 4.241 1.00 1.23 H new ATOM 360 N VAL A 25 -3.121 4.735 -1.799 1.00 0.19 N ATOM 361 CA VAL A 25 -3.909 5.826 -2.436 1.00 0.23 C ATOM 362 C VAL A 25 -4.862 5.208 -3.464 1.00 0.24 C ATOM 363 O VAL A 25 -6.044 5.488 -3.477 1.00 0.27 O ATOM 364 CB VAL A 25 -2.965 6.809 -3.137 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.774 7.791 -3.990 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.163 7.585 -2.088 1.00 0.29 C ATOM 0 H VAL A 25 -2.112 4.783 -1.944 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.477 6.363 -1.676 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.283 6.253 -3.780 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.096 8.487 -4.485 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.341 7.240 -4.741 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.462 8.346 -3.352 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.492 8.284 -2.587 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.846 8.136 -1.442 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.579 6.888 -1.487 1.00 0.29 H new ATOM 376 N LEU A 26 -4.349 4.370 -4.326 1.00 0.22 N ATOM 377 CA LEU A 26 -5.218 3.735 -5.356 1.00 0.25 C ATOM 378 C LEU A 26 -6.281 2.875 -4.666 1.00 0.23 C ATOM 379 O LEU A 26 -7.428 2.846 -5.069 1.00 0.28 O ATOM 380 CB LEU A 26 -4.362 2.849 -6.272 1.00 0.26 C ATOM 381 CG LEU A 26 -3.449 3.716 -7.154 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.497 2.803 -7.933 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.288 4.557 -8.139 1.00 0.78 C ATOM 0 H LEU A 26 -3.366 4.099 -4.360 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.704 4.510 -5.949 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.759 2.169 -5.671 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -5.007 2.233 -6.899 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.879 4.396 -6.521 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.845 3.409 -8.562 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.892 2.226 -7.233 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.075 2.123 -8.559 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.625 5.164 -8.755 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.871 3.894 -8.778 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.961 5.207 -7.580 1.00 0.78 H new ATOM 395 N ALA A 27 -5.911 2.175 -3.631 1.00 0.18 N ATOM 396 CA ALA A 27 -6.901 1.321 -2.915 1.00 0.18 C ATOM 397 C ALA A 27 -7.794 2.190 -2.022 1.00 0.16 C ATOM 398 O ALA A 27 -8.978 1.952 -1.893 1.00 0.19 O ATOM 399 CB ALA A 27 -6.160 0.296 -2.055 1.00 0.20 C ATOM 0 H ALA A 27 -4.965 2.157 -3.249 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.524 0.805 -3.646 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.883 -0.329 -1.531 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.534 -0.329 -2.692 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.535 0.815 -1.329 1.00 0.20 H new ATOM 405 N ASN A 28 -7.232 3.182 -1.388 1.00 0.15 N ATOM 406 CA ASN A 28 -8.044 4.052 -0.486 1.00 0.14 C ATOM 407 C ASN A 28 -9.174 4.728 -1.273 1.00 0.15 C ATOM 408 O ASN A 28 -10.309 4.754 -0.841 1.00 0.18 O ATOM 409 CB ASN A 28 -7.141 5.120 0.136 1.00 0.15 C ATOM 410 CG ASN A 28 -7.961 6.019 1.066 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.133 6.243 0.840 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.389 6.544 2.114 1.00 0.22 N ATOM 0 H ASN A 28 -6.245 3.429 -1.455 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.483 3.437 0.300 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.333 4.646 0.693 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.678 5.719 -0.648 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -7.926 7.142 2.742 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -6.405 6.357 2.305 1.00 0.22 H new ATOM 419 N ARG A 29 -8.878 5.283 -2.416 1.00 0.18 N ATOM 420 CA ARG A 29 -9.947 5.961 -3.206 1.00 0.22 C ATOM 421 C ARG A 29 -10.916 4.915 -3.755 1.00 0.19 C ATOM 422 O ARG A 29 -12.071 5.195 -4.008 1.00 0.21 O ATOM 423 CB ARG A 29 -9.322 6.750 -4.362 1.00 0.31 C ATOM 424 CG ARG A 29 -8.701 5.791 -5.379 1.00 1.18 C ATOM 425 CD ARG A 29 -7.879 6.588 -6.395 1.00 1.46 C ATOM 426 NE ARG A 29 -7.475 5.698 -7.518 1.00 2.22 N ATOM 427 CZ ARG A 29 -7.033 6.213 -8.632 1.00 2.79 C ATOM 428 NH1 ARG A 29 -6.917 7.508 -8.751 1.00 2.95 N ATOM 429 NH2 ARG A 29 -6.700 5.436 -9.627 1.00 3.73 N ATOM 0 H ARG A 29 -7.949 5.297 -2.836 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.489 6.652 -2.560 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -10.082 7.364 -4.846 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -8.560 7.429 -3.979 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -8.066 5.066 -4.870 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -9.483 5.228 -5.889 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -8.464 7.426 -6.774 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -6.995 7.008 -5.914 1.00 1.46 H new ATOM 0 HE ARG A 29 -7.544 4.685 -7.416 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -7.172 8.116 -7.973 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -6.571 7.911 -9.622 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -6.785 4.424 -9.534 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -6.355 5.841 -10.497 1.00 3.73 H new ATOM 443 N GLU A 30 -10.458 3.710 -3.943 1.00 0.21 N ATOM 444 CA GLU A 30 -11.359 2.651 -4.477 1.00 0.28 C ATOM 445 C GLU A 30 -12.537 2.460 -3.517 1.00 0.27 C ATOM 446 O GLU A 30 -13.664 2.288 -3.935 1.00 0.33 O ATOM 447 CB GLU A 30 -10.576 1.339 -4.610 1.00 0.37 C ATOM 448 CG GLU A 30 -11.485 0.241 -5.170 1.00 0.60 C ATOM 449 CD GLU A 30 -10.690 -1.059 -5.305 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.483 -1.012 -5.133 1.00 1.33 O ATOM 451 OE2 GLU A 30 -11.301 -2.079 -5.573 1.00 1.39 O ATOM 0 H GLU A 30 -9.501 3.412 -3.751 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.737 2.944 -5.457 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -9.718 1.483 -5.267 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.186 1.039 -3.638 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -12.340 0.090 -4.511 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -11.880 0.541 -6.141 1.00 0.60 H new ATOM 458 N LEU A 31 -12.287 2.493 -2.236 1.00 0.23 N ATOM 459 CA LEU A 31 -13.395 2.316 -1.250 1.00 0.28 C ATOM 460 C LEU A 31 -14.340 3.505 -1.354 1.00 0.32 C ATOM 461 O LEU A 31 -15.525 3.406 -1.105 1.00 0.43 O ATOM 462 CB LEU A 31 -12.818 2.267 0.169 1.00 0.26 C ATOM 463 CG LEU A 31 -11.553 1.415 0.179 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.105 1.196 1.625 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.828 0.059 -0.484 1.00 0.33 C ATOM 0 H LEU A 31 -11.363 2.635 -1.828 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.927 1.388 -1.461 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.592 3.275 0.515 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.554 1.851 0.857 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.768 1.929 -0.377 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.201 0.587 1.638 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.901 2.159 2.092 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.894 0.685 2.177 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -10.919 -0.543 -0.472 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.614 -0.461 0.063 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.146 0.216 -1.515 1.00 0.33 H new ATOM 477 N ASP A 32 -13.807 4.632 -1.711 1.00 0.28 N ATOM 478 CA ASP A 32 -14.639 5.852 -1.827 1.00 0.35 C ATOM 479 C ASP A 32 -15.738 5.619 -2.864 1.00 0.42 C ATOM 480 O ASP A 32 -16.856 6.066 -2.704 1.00 0.54 O ATOM 481 CB ASP A 32 -13.744 7.010 -2.259 1.00 0.38 C ATOM 482 CG ASP A 32 -14.469 8.336 -2.021 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.424 8.603 -2.730 1.00 1.12 O ATOM 484 OD2 ASP A 32 -14.055 9.062 -1.131 1.00 1.14 O ATOM 0 H ASP A 32 -12.819 4.762 -1.930 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.104 6.087 -0.870 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.809 6.989 -1.698 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.486 6.909 -3.313 1.00 0.38 H new ATOM 489 N LYS A 33 -15.436 4.922 -3.926 1.00 0.38 N ATOM 490 CA LYS A 33 -16.479 4.669 -4.960 1.00 0.46 C ATOM 491 C LYS A 33 -17.646 3.909 -4.325 1.00 0.42 C ATOM 492 O LYS A 33 -18.798 4.175 -4.600 1.00 0.46 O ATOM 493 CB LYS A 33 -15.898 3.809 -6.083 1.00 0.58 C ATOM 494 CG LYS A 33 -14.721 4.527 -6.742 1.00 0.74 C ATOM 495 CD LYS A 33 -14.161 3.642 -7.861 1.00 1.34 C ATOM 496 CE LYS A 33 -12.801 4.177 -8.315 1.00 1.16 C ATOM 497 NZ LYS A 33 -12.481 3.636 -9.667 1.00 1.78 N ATOM 0 H LYS A 33 -14.519 4.520 -4.121 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.820 5.623 -5.362 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -15.570 2.849 -5.684 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -16.668 3.599 -6.826 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -15.044 5.486 -7.146 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -13.947 4.736 -6.004 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -14.059 2.616 -7.508 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.854 3.623 -8.703 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -12.817 5.267 -8.342 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -12.028 3.887 -7.603 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -11.557 3.999 -9.976 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -12.449 2.597 -9.627 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -13.214 3.934 -10.342 1.00 1.78 H new ATOM 511 N TYR A 34 -17.351 2.954 -3.482 1.00 0.36 N ATOM 512 CA TYR A 34 -18.438 2.163 -2.836 1.00 0.37 C ATOM 513 C TYR A 34 -18.995 2.937 -1.639 1.00 0.33 C ATOM 514 O TYR A 34 -20.038 2.611 -1.108 1.00 0.55 O ATOM 515 CB TYR A 34 -17.871 0.818 -2.375 1.00 0.40 C ATOM 516 CG TYR A 34 -17.339 0.072 -3.576 1.00 0.59 C ATOM 517 CD1 TYR A 34 -18.198 -0.711 -4.356 1.00 1.03 C ATOM 518 CD2 TYR A 34 -15.984 0.174 -3.915 1.00 1.10 C ATOM 519 CE1 TYR A 34 -17.701 -1.391 -5.476 1.00 1.16 C ATOM 520 CE2 TYR A 34 -15.488 -0.507 -5.034 1.00 1.25 C ATOM 521 CZ TYR A 34 -16.347 -1.288 -5.815 1.00 0.99 C ATOM 522 OH TYR A 34 -15.858 -1.959 -6.918 1.00 1.20 O ATOM 0 H TYR A 34 -16.404 2.688 -3.213 1.00 0.36 H new ATOM 0 HA TYR A 34 -19.244 1.990 -3.549 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -17.076 0.974 -1.646 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.646 0.232 -1.881 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -19.243 -0.791 -4.095 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -15.321 0.778 -3.313 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -18.363 -1.995 -6.078 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -14.443 -0.429 -5.294 1.00 1.25 H new ATOM 0 HH TYR A 34 -14.899 -1.779 -7.012 1.00 1.20 H new ATOM 532 N GLY A 35 -18.312 3.966 -1.213 1.00 0.24 N ATOM 533 CA GLY A 35 -18.811 4.767 -0.059 1.00 0.31 C ATOM 534 C GLY A 35 -18.702 3.951 1.231 1.00 0.31 C ATOM 535 O GLY A 35 -19.481 4.121 2.148 1.00 0.36 O ATOM 0 H GLY A 35 -17.431 4.286 -1.614 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.233 5.687 0.033 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.848 5.058 -0.229 1.00 0.31 H new ATOM 539 N VAL A 36 -17.745 3.068 1.318 1.00 0.33 N ATOM 540 CA VAL A 36 -17.604 2.253 2.558 1.00 0.38 C ATOM 541 C VAL A 36 -17.370 3.193 3.746 1.00 0.42 C ATOM 542 O VAL A 36 -17.023 4.345 3.577 1.00 0.45 O ATOM 543 CB VAL A 36 -16.422 1.276 2.417 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.629 0.063 3.335 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.326 0.802 0.963 1.00 0.66 C ATOM 0 H VAL A 36 -17.058 2.876 0.589 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.513 1.674 2.721 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.501 1.786 2.701 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.788 -0.622 3.228 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -16.695 0.397 4.370 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.551 -0.449 3.059 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.490 0.110 0.860 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.251 0.298 0.683 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.169 1.661 0.310 1.00 0.66 H new ATOM 555 N SER A 37 -17.566 2.716 4.944 1.00 0.55 N ATOM 556 CA SER A 37 -17.366 3.587 6.135 1.00 0.64 C ATOM 557 C SER A 37 -15.901 4.028 6.216 1.00 0.50 C ATOM 558 O SER A 37 -15.027 3.439 5.611 1.00 0.93 O ATOM 559 CB SER A 37 -17.737 2.815 7.401 1.00 0.96 C ATOM 560 OG SER A 37 -16.803 1.762 7.600 1.00 1.56 O ATOM 0 H SER A 37 -17.856 1.760 5.149 1.00 0.55 H new ATOM 0 HA SER A 37 -18.002 4.468 6.046 1.00 0.64 H new ATOM 0 HB2 SER A 37 -17.737 3.484 8.262 1.00 0.96 H new ATOM 0 HB3 SER A 37 -18.745 2.410 7.312 1.00 0.96 H new ATOM 0 HG SER A 37 -16.980 1.042 6.959 1.00 1.56 H new ATOM 566 N ASP A 38 -15.633 5.071 6.955 1.00 0.43 N ATOM 567 CA ASP A 38 -14.233 5.572 7.078 1.00 0.37 C ATOM 568 C ASP A 38 -13.383 4.552 7.839 1.00 0.54 C ATOM 569 O ASP A 38 -12.169 4.608 7.830 1.00 1.41 O ATOM 570 CB ASP A 38 -14.236 6.902 7.834 1.00 0.53 C ATOM 571 CG ASP A 38 -12.855 7.553 7.741 1.00 1.52 C ATOM 572 OD1 ASP A 38 -11.936 6.889 7.290 1.00 2.35 O ATOM 573 OD2 ASP A 38 -12.739 8.706 8.122 1.00 2.16 O ATOM 0 H ASP A 38 -16.328 5.601 7.482 1.00 0.43 H new ATOM 0 HA ASP A 38 -13.812 5.717 6.083 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -14.991 7.567 7.415 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -14.501 6.737 8.878 1.00 0.53 H new ATOM 578 N TYR A 39 -14.009 3.623 8.501 1.00 0.42 N ATOM 579 CA TYR A 39 -13.240 2.605 9.269 1.00 0.33 C ATOM 580 C TYR A 39 -12.323 1.818 8.323 1.00 0.25 C ATOM 581 O TYR A 39 -11.148 1.654 8.585 1.00 0.26 O ATOM 582 CB TYR A 39 -14.225 1.649 9.949 1.00 0.44 C ATOM 583 CG TYR A 39 -13.476 0.504 10.589 1.00 0.57 C ATOM 584 CD1 TYR A 39 -13.226 -0.659 9.852 1.00 1.35 C ATOM 585 CD2 TYR A 39 -13.039 0.600 11.916 1.00 1.19 C ATOM 586 CE1 TYR A 39 -12.539 -1.727 10.439 1.00 1.51 C ATOM 587 CE2 TYR A 39 -12.350 -0.469 12.504 1.00 1.30 C ATOM 588 CZ TYR A 39 -12.100 -1.633 11.765 1.00 1.02 C ATOM 589 OH TYR A 39 -11.423 -2.686 12.344 1.00 1.27 O ATOM 0 H TYR A 39 -15.023 3.523 8.544 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.626 3.100 10.021 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.802 2.184 10.704 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.936 1.265 9.217 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.564 -0.732 8.829 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -13.233 1.497 12.485 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -12.347 -2.624 9.869 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -12.012 -0.396 13.527 1.00 1.30 H new ATOM 0 HH TYR A 39 -11.189 -2.456 13.267 1.00 1.27 H new ATOM 599 N TYR A 40 -12.845 1.320 7.235 1.00 0.25 N ATOM 600 CA TYR A 40 -11.990 0.536 6.295 1.00 0.23 C ATOM 601 C TYR A 40 -10.896 1.427 5.696 1.00 0.19 C ATOM 602 O TYR A 40 -9.771 1.005 5.536 1.00 0.19 O ATOM 603 CB TYR A 40 -12.847 -0.006 5.148 1.00 0.29 C ATOM 604 CG TYR A 40 -13.881 -0.967 5.679 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.583 -2.330 5.793 1.00 0.66 C ATOM 606 CD2 TYR A 40 -15.143 -0.494 6.050 1.00 0.80 C ATOM 607 CE1 TYR A 40 -14.549 -3.219 6.279 1.00 0.76 C ATOM 608 CE2 TYR A 40 -16.109 -1.381 6.534 1.00 0.94 C ATOM 609 CZ TYR A 40 -15.813 -2.744 6.650 1.00 0.70 C ATOM 610 OH TYR A 40 -16.766 -3.620 7.127 1.00 0.93 O ATOM 0 H TYR A 40 -13.821 1.421 6.956 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.534 -0.283 6.851 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.338 0.818 4.630 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -12.214 -0.509 4.417 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.608 -2.696 5.506 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -15.372 0.558 5.963 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -14.320 -4.271 6.368 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -17.084 -1.014 6.819 1.00 0.94 H new ATOM 0 HH TYR A 40 -17.586 -3.127 7.339 1.00 0.93 H new ATOM 620 N LYS A 41 -11.212 2.651 5.360 1.00 0.18 N ATOM 621 CA LYS A 41 -10.183 3.549 4.765 1.00 0.17 C ATOM 622 C LYS A 41 -9.054 3.734 5.763 1.00 0.16 C ATOM 623 O LYS A 41 -7.887 3.665 5.430 1.00 0.17 O ATOM 624 CB LYS A 41 -10.817 4.904 4.457 1.00 0.22 C ATOM 625 CG LYS A 41 -11.797 4.755 3.286 1.00 0.79 C ATOM 626 CD LYS A 41 -12.628 6.037 3.117 1.00 1.17 C ATOM 627 CE LYS A 41 -11.812 7.101 2.380 1.00 1.68 C ATOM 628 NZ LYS A 41 -11.510 6.628 1.000 1.00 2.14 N ATOM 0 H LYS A 41 -12.137 3.065 5.472 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.794 3.112 3.845 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -11.339 5.282 5.336 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -10.044 5.631 4.208 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -11.248 4.546 2.368 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -12.458 3.906 3.462 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -13.540 5.818 2.561 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -12.933 6.413 4.094 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -12.367 8.038 2.341 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.886 7.301 2.918 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -10.502 6.383 0.930 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.086 5.789 0.787 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -11.731 7.382 0.318 1.00 2.14 H new ATOM 642 N ASN A 42 -9.401 3.964 6.990 1.00 0.19 N ATOM 643 CA ASN A 42 -8.369 4.152 8.037 1.00 0.21 C ATOM 644 C ASN A 42 -7.507 2.895 8.131 1.00 0.18 C ATOM 645 O ASN A 42 -6.308 2.962 8.305 1.00 0.19 O ATOM 646 CB ASN A 42 -9.046 4.413 9.384 1.00 0.25 C ATOM 647 CG ASN A 42 -7.979 4.607 10.462 1.00 0.32 C ATOM 648 OD1 ASN A 42 -6.925 5.152 10.200 1.00 1.12 O ATOM 649 ND2 ASN A 42 -8.209 4.179 11.672 1.00 1.16 N ATOM 0 H ASN A 42 -10.365 4.031 7.317 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.741 5.005 7.779 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.678 5.298 9.320 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.694 3.577 9.645 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -7.504 4.302 12.399 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -9.094 3.722 11.892 1.00 1.16 H new ATOM 656 N LEU A 43 -8.111 1.749 8.031 1.00 0.16 N ATOM 657 CA LEU A 43 -7.331 0.488 8.126 1.00 0.16 C ATOM 658 C LEU A 43 -6.279 0.457 7.008 1.00 0.14 C ATOM 659 O LEU A 43 -5.157 0.039 7.215 1.00 0.17 O ATOM 660 CB LEU A 43 -8.290 -0.701 7.993 1.00 0.17 C ATOM 661 CG LEU A 43 -7.523 -2.027 8.086 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.804 -2.136 9.442 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.518 -3.185 7.942 1.00 0.63 C ATOM 0 H LEU A 43 -9.114 1.630 7.887 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.822 0.430 9.088 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.045 -0.656 8.778 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.817 -0.645 7.040 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.778 -2.069 7.291 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.265 -3.082 9.493 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.100 -1.311 9.548 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.537 -2.093 10.247 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -7.984 -4.133 8.006 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.258 -3.130 8.740 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.020 -3.116 6.977 1.00 0.63 H new ATOM 675 N ILE A 44 -6.627 0.899 5.826 1.00 0.13 N ATOM 676 CA ILE A 44 -5.638 0.894 4.704 1.00 0.13 C ATOM 677 C ILE A 44 -4.445 1.773 5.081 1.00 0.14 C ATOM 678 O ILE A 44 -3.307 1.445 4.810 1.00 0.15 O ATOM 679 CB ILE A 44 -6.282 1.463 3.432 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.528 0.655 3.039 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.272 1.422 2.283 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.227 -0.844 3.031 1.00 0.38 C ATOM 0 H ILE A 44 -7.550 1.262 5.589 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.313 -0.131 4.522 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.581 2.492 3.630 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -8.337 0.864 3.739 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.872 0.966 2.053 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.731 1.826 1.381 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.399 2.019 2.545 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.966 0.391 2.104 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.125 -1.394 2.750 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.434 -1.052 2.313 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -6.907 -1.156 4.025 1.00 0.38 H new ATOM 694 N ASN A 45 -4.696 2.889 5.706 1.00 0.15 N ATOM 695 CA ASN A 45 -3.580 3.792 6.101 1.00 0.19 C ATOM 696 C ASN A 45 -2.609 3.023 7.002 1.00 0.20 C ATOM 697 O ASN A 45 -1.415 3.248 6.980 1.00 0.28 O ATOM 698 CB ASN A 45 -4.145 5.003 6.854 1.00 0.22 C ATOM 699 CG ASN A 45 -4.765 5.986 5.857 1.00 0.65 C ATOM 700 OD1 ASN A 45 -5.914 6.358 5.988 1.00 1.46 O ATOM 701 ND2 ASN A 45 -4.047 6.424 4.860 1.00 0.94 N ATOM 0 H ASN A 45 -5.628 3.215 5.961 1.00 0.15 H new ATOM 0 HA ASN A 45 -3.052 4.140 5.213 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.896 4.678 7.574 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -3.353 5.494 7.419 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -4.450 7.079 4.190 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.082 6.112 4.750 1.00 0.94 H new ATOM 708 N ASN A 46 -3.115 2.114 7.793 1.00 0.17 N ATOM 709 CA ASN A 46 -2.233 1.320 8.700 1.00 0.22 C ATOM 710 C ASN A 46 -1.918 -0.027 8.044 1.00 0.24 C ATOM 711 O ASN A 46 -2.049 -1.071 8.652 1.00 0.27 O ATOM 712 CB ASN A 46 -2.960 1.082 10.025 1.00 0.24 C ATOM 713 CG ASN A 46 -1.981 0.513 11.054 1.00 0.41 C ATOM 714 OD1 ASN A 46 -0.782 0.643 10.907 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.445 -0.115 12.100 1.00 1.22 N ATOM 0 H ASN A 46 -4.107 1.886 7.850 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.306 1.863 8.883 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.385 2.017 10.391 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -3.790 0.391 9.877 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -1.801 -0.496 12.793 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -3.451 -0.225 12.224 1.00 1.22 H new ATOM 722 N ALA A 47 -1.507 -0.011 6.806 1.00 0.24 N ATOM 723 CA ALA A 47 -1.187 -1.293 6.110 1.00 0.30 C ATOM 724 C ALA A 47 0.074 -1.910 6.722 1.00 0.51 C ATOM 725 O ALA A 47 1.143 -1.334 6.682 1.00 1.49 O ATOM 726 CB ALA A 47 -0.943 -1.023 4.623 1.00 0.21 C ATOM 0 H ALA A 47 -1.379 0.832 6.246 1.00 0.24 H new ATOM 0 HA ALA A 47 -2.024 -1.981 6.225 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -0.710 -1.960 4.117 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -1.838 -0.585 4.181 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -0.107 -0.332 4.511 1.00 0.21 H new ATOM 732 N LYS A 48 -0.046 -3.080 7.287 1.00 0.60 N ATOM 733 CA LYS A 48 1.141 -3.743 7.904 1.00 0.53 C ATOM 734 C LYS A 48 2.119 -4.190 6.817 1.00 0.42 C ATOM 735 O LYS A 48 3.319 -4.087 6.977 1.00 0.51 O ATOM 736 CB LYS A 48 0.686 -4.952 8.729 1.00 0.68 C ATOM 737 CG LYS A 48 1.902 -5.599 9.411 1.00 1.13 C ATOM 738 CD LYS A 48 1.459 -6.772 10.316 1.00 1.72 C ATOM 739 CE LYS A 48 1.149 -6.277 11.739 1.00 2.29 C ATOM 740 NZ LYS A 48 -0.055 -5.399 11.722 1.00 2.97 N ATOM 0 H LYS A 48 -0.917 -3.608 7.349 1.00 0.60 H new ATOM 0 HA LYS A 48 1.646 -3.032 8.558 1.00 0.53 H new ATOM 0 HB2 LYS A 48 -0.041 -4.640 9.479 1.00 0.68 H new ATOM 0 HB3 LYS A 48 0.189 -5.678 8.085 1.00 0.68 H new ATOM 0 HG2 LYS A 48 2.600 -5.959 8.656 1.00 1.13 H new ATOM 0 HG3 LYS A 48 2.431 -4.854 10.005 1.00 1.13 H new ATOM 0 HD2 LYS A 48 0.576 -7.251 9.892 1.00 1.72 H new ATOM 0 HD3 LYS A 48 2.245 -7.527 10.352 1.00 1.72 H new ATOM 0 HE2 LYS A 48 0.980 -7.127 12.400 1.00 2.29 H new ATOM 0 HE3 LYS A 48 2.003 -5.729 12.137 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 -0.526 -5.438 12.648 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 0.232 -4.420 11.520 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 -0.713 -5.726 10.986 1.00 2.97 H new ATOM 754 N THR A 49 1.623 -4.703 5.717 1.00 0.35 N ATOM 755 CA THR A 49 2.535 -5.176 4.628 1.00 0.42 C ATOM 756 C THR A 49 1.964 -4.786 3.258 1.00 0.62 C ATOM 757 O THR A 49 0.770 -4.655 3.087 1.00 1.59 O ATOM 758 CB THR A 49 2.669 -6.699 4.722 1.00 0.45 C ATOM 759 OG1 THR A 49 2.782 -7.075 6.088 1.00 0.57 O ATOM 760 CG2 THR A 49 3.918 -7.152 3.970 1.00 0.48 C ATOM 0 H THR A 49 0.627 -4.815 5.526 1.00 0.35 H new ATOM 0 HA THR A 49 3.514 -4.711 4.742 1.00 0.42 H new ATOM 0 HB THR A 49 1.790 -7.169 4.280 1.00 0.45 H new ATOM 0 HG1 THR A 49 2.866 -8.049 6.153 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.011 -8.236 4.039 1.00 0.48 H new ATOM 0 HG22 THR A 49 3.838 -6.860 2.923 1.00 0.48 H new ATOM 0 HG23 THR A 49 4.798 -6.684 4.411 1.00 0.48 H new ATOM 768 N VAL A 50 2.819 -4.594 2.285 1.00 0.44 N ATOM 769 CA VAL A 50 2.347 -4.202 0.923 1.00 0.33 C ATOM 770 C VAL A 50 1.415 -5.277 0.365 1.00 0.37 C ATOM 771 O VAL A 50 0.342 -4.989 -0.128 1.00 0.40 O ATOM 772 CB VAL A 50 3.550 -4.075 -0.012 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.128 -3.371 -1.303 1.00 0.47 C ATOM 774 CG2 VAL A 50 4.654 -3.272 0.678 1.00 0.44 C ATOM 0 H VAL A 50 3.830 -4.693 2.377 1.00 0.44 H new ATOM 0 HA VAL A 50 1.817 -3.252 0.993 1.00 0.33 H new ATOM 0 HB VAL A 50 3.926 -5.069 -0.253 1.00 0.42 H new ATOM 0 HG11 VAL A 50 3.988 -3.282 -1.967 1.00 0.47 H new ATOM 0 HG12 VAL A 50 2.348 -3.951 -1.796 1.00 0.47 H new ATOM 0 HG13 VAL A 50 2.747 -2.377 -1.068 1.00 0.47 H new ATOM 0 HG21 VAL A 50 5.511 -3.183 0.010 1.00 0.44 H new ATOM 0 HG22 VAL A 50 4.281 -2.278 0.925 1.00 0.44 H new ATOM 0 HG23 VAL A 50 4.958 -3.782 1.592 1.00 0.44 H new ATOM 784 N GLU A 51 1.823 -6.513 0.430 1.00 0.43 N ATOM 785 CA GLU A 51 0.968 -7.605 -0.105 1.00 0.53 C ATOM 786 C GLU A 51 -0.358 -7.602 0.645 1.00 0.49 C ATOM 787 O GLU A 51 -1.396 -7.928 0.105 1.00 0.62 O ATOM 788 CB GLU A 51 1.679 -8.948 0.089 1.00 0.66 C ATOM 789 CG GLU A 51 1.935 -9.196 1.580 1.00 1.57 C ATOM 790 CD GLU A 51 2.683 -10.520 1.752 1.00 1.95 C ATOM 791 OE1 GLU A 51 2.639 -11.326 0.837 1.00 2.64 O ATOM 792 OE2 GLU A 51 3.287 -10.704 2.796 1.00 2.14 O ATOM 0 H GLU A 51 2.712 -6.813 0.831 1.00 0.43 H new ATOM 0 HA GLU A 51 0.784 -7.453 -1.169 1.00 0.53 H new ATOM 0 HB2 GLU A 51 1.071 -9.753 -0.323 1.00 0.66 H new ATOM 0 HB3 GLU A 51 2.623 -8.951 -0.456 1.00 0.66 H new ATOM 0 HG2 GLU A 51 2.519 -8.378 2.001 1.00 1.57 H new ATOM 0 HG3 GLU A 51 0.990 -9.226 2.123 1.00 1.57 H new ATOM 799 N GLY A 52 -0.331 -7.220 1.888 1.00 0.40 N ATOM 800 CA GLY A 52 -1.585 -7.178 2.681 1.00 0.41 C ATOM 801 C GLY A 52 -2.510 -6.098 2.116 1.00 0.31 C ATOM 802 O GLY A 52 -3.710 -6.147 2.292 1.00 0.35 O ATOM 0 H GLY A 52 0.509 -6.934 2.390 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.080 -8.149 2.650 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.360 -6.968 3.727 1.00 0.41 H new ATOM 806 N VAL A 53 -1.962 -5.112 1.451 1.00 0.22 N ATOM 807 CA VAL A 53 -2.823 -4.025 0.897 1.00 0.15 C ATOM 808 C VAL A 53 -3.797 -4.602 -0.140 1.00 0.14 C ATOM 809 O VAL A 53 -4.986 -4.369 -0.082 1.00 0.17 O ATOM 810 CB VAL A 53 -1.940 -2.961 0.229 1.00 0.14 C ATOM 811 CG1 VAL A 53 -2.818 -1.848 -0.374 1.00 0.19 C ATOM 812 CG2 VAL A 53 -0.985 -2.364 1.270 1.00 0.14 C ATOM 0 H VAL A 53 -0.963 -5.013 1.269 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.392 -3.573 1.710 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.362 -3.425 -0.570 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.182 -1.098 -0.845 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.488 -2.277 -1.120 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -3.406 -1.380 0.416 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -0.358 -1.609 0.797 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -1.562 -1.906 2.073 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.355 -3.153 1.681 1.00 0.14 H new ATOM 822 N LYS A 54 -3.301 -5.346 -1.090 1.00 0.18 N ATOM 823 CA LYS A 54 -4.199 -5.932 -2.132 1.00 0.21 C ATOM 824 C LYS A 54 -5.058 -7.060 -1.539 1.00 0.20 C ATOM 825 O LYS A 54 -6.223 -7.197 -1.859 1.00 0.21 O ATOM 826 CB LYS A 54 -3.347 -6.481 -3.275 1.00 0.26 C ATOM 827 CG LYS A 54 -2.715 -5.316 -4.043 1.00 0.30 C ATOM 828 CD LYS A 54 -1.861 -5.866 -5.186 1.00 0.78 C ATOM 829 CE LYS A 54 -1.228 -4.709 -5.958 1.00 1.14 C ATOM 830 NZ LYS A 54 -0.372 -5.255 -7.049 1.00 1.73 N ATOM 0 H LYS A 54 -2.312 -5.575 -1.192 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.865 -5.153 -2.504 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.570 -7.136 -2.882 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -3.962 -7.082 -3.945 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -3.492 -4.661 -4.437 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -2.101 -4.714 -3.373 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -1.084 -6.520 -4.790 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -2.475 -6.469 -5.854 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -2.004 -4.068 -6.375 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -0.631 -4.092 -5.286 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 0.061 -4.470 -7.577 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 0.376 -5.850 -6.639 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -0.954 -5.826 -7.694 1.00 1.73 H new ATOM 844 N ALA A 55 -4.490 -7.877 -0.691 1.00 0.22 N ATOM 845 CA ALA A 55 -5.268 -9.009 -0.094 1.00 0.23 C ATOM 846 C ALA A 55 -6.372 -8.474 0.821 1.00 0.20 C ATOM 847 O ALA A 55 -7.440 -9.045 0.920 1.00 0.19 O ATOM 848 CB ALA A 55 -4.326 -9.902 0.724 1.00 0.30 C ATOM 0 H ALA A 55 -3.520 -7.811 -0.384 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.722 -9.585 -0.900 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.892 -10.726 1.159 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.547 -10.300 0.074 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -3.869 -9.315 1.521 1.00 0.30 H new ATOM 854 N LEU A 56 -6.118 -7.393 1.499 1.00 0.20 N ATOM 855 CA LEU A 56 -7.139 -6.824 2.419 1.00 0.21 C ATOM 856 C LEU A 56 -8.343 -6.326 1.613 1.00 0.18 C ATOM 857 O LEU A 56 -9.478 -6.537 1.988 1.00 0.19 O ATOM 858 CB LEU A 56 -6.497 -5.680 3.211 1.00 0.26 C ATOM 859 CG LEU A 56 -7.507 -5.047 4.176 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.046 -6.099 5.158 1.00 0.34 C ATOM 861 CD2 LEU A 56 -6.798 -3.938 4.962 1.00 0.46 C ATOM 0 H LEU A 56 -5.240 -6.875 1.455 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.492 -7.586 3.113 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.640 -6.056 3.770 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.121 -4.922 2.523 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.344 -4.641 3.608 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.761 -5.632 5.835 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.540 -6.896 4.602 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.220 -6.516 5.734 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.502 -3.476 5.654 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -5.965 -4.364 5.522 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.422 -3.185 4.270 1.00 0.46 H new ATOM 873 N ILE A 57 -8.111 -5.697 0.493 1.00 0.16 N ATOM 874 CA ILE A 57 -9.256 -5.225 -0.339 1.00 0.17 C ATOM 875 C ILE A 57 -9.971 -6.457 -0.877 1.00 0.17 C ATOM 876 O ILE A 57 -11.178 -6.489 -1.004 1.00 0.20 O ATOM 877 CB ILE A 57 -8.751 -4.386 -1.522 1.00 0.18 C ATOM 878 CG1 ILE A 57 -7.849 -3.239 -1.024 1.00 0.19 C ATOM 879 CG2 ILE A 57 -9.943 -3.808 -2.297 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.686 -2.073 -0.472 1.00 0.21 C ATOM 0 H ILE A 57 -7.185 -5.490 0.119 1.00 0.16 H new ATOM 0 HA ILE A 57 -9.923 -4.609 0.264 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.168 -5.029 -2.181 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.180 -3.610 -0.247 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.222 -2.885 -1.842 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.579 -3.214 -3.135 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.563 -4.623 -2.672 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.536 -3.177 -1.635 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.022 -1.279 -0.128 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.336 -1.688 -1.258 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.294 -2.424 0.362 1.00 0.21 H new ATOM 892 N ASP A 58 -9.220 -7.475 -1.201 1.00 0.16 N ATOM 893 CA ASP A 58 -9.843 -8.715 -1.740 1.00 0.19 C ATOM 894 C ASP A 58 -10.815 -9.280 -0.706 1.00 0.19 C ATOM 895 O ASP A 58 -11.893 -9.735 -1.035 1.00 0.22 O ATOM 896 CB ASP A 58 -8.750 -9.746 -2.027 1.00 0.21 C ATOM 897 CG ASP A 58 -9.380 -11.026 -2.584 1.00 0.50 C ATOM 898 OD1 ASP A 58 -10.588 -11.165 -2.484 1.00 1.17 O ATOM 899 OD2 ASP A 58 -8.641 -11.846 -3.103 1.00 1.11 O ATOM 0 H ASP A 58 -8.204 -7.500 -1.115 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.380 -8.487 -2.661 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.034 -9.341 -2.742 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -8.198 -9.969 -1.114 1.00 0.21 H new ATOM 904 N GLU A 59 -10.450 -9.244 0.545 1.00 0.18 N ATOM 905 CA GLU A 59 -11.359 -9.768 1.595 1.00 0.21 C ATOM 906 C GLU A 59 -12.550 -8.826 1.708 1.00 0.24 C ATOM 907 O GLU A 59 -13.680 -9.246 1.862 1.00 0.30 O ATOM 908 CB GLU A 59 -10.619 -9.841 2.934 1.00 0.23 C ATOM 909 CG GLU A 59 -9.569 -10.955 2.875 1.00 0.25 C ATOM 910 CD GLU A 59 -8.827 -11.033 4.210 1.00 0.38 C ATOM 911 OE1 GLU A 59 -7.922 -10.239 4.409 1.00 0.98 O ATOM 912 OE2 GLU A 59 -9.176 -11.886 5.010 1.00 1.04 O ATOM 0 H GLU A 59 -9.562 -8.874 0.883 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.699 -10.770 1.334 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.140 -8.886 3.150 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.325 -10.034 3.742 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -10.049 -11.909 2.658 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.864 -10.761 2.067 1.00 0.25 H new ATOM 919 N ILE A 60 -12.304 -7.548 1.623 1.00 0.23 N ATOM 920 CA ILE A 60 -13.419 -6.575 1.718 1.00 0.27 C ATOM 921 C ILE A 60 -14.311 -6.707 0.479 1.00 0.28 C ATOM 922 O ILE A 60 -15.522 -6.659 0.567 1.00 0.33 O ATOM 923 CB ILE A 60 -12.850 -5.157 1.799 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.037 -5.011 3.091 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.000 -4.148 1.803 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.206 -3.726 3.041 1.00 0.27 C ATOM 0 H ILE A 60 -11.379 -7.139 1.492 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.010 -6.776 2.612 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.206 -4.970 0.939 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.706 -4.989 3.951 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.382 -5.873 3.218 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.597 -3.137 1.861 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.581 -4.255 0.887 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.643 -4.332 2.664 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.631 -3.629 3.962 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.525 -3.766 2.191 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.869 -2.868 2.935 1.00 0.27 H new ATOM 938 N LEU A 61 -13.722 -6.891 -0.675 1.00 0.25 N ATOM 939 CA LEU A 61 -14.541 -7.048 -1.914 1.00 0.30 C ATOM 940 C LEU A 61 -15.268 -8.391 -1.873 1.00 0.33 C ATOM 941 O LEU A 61 -16.341 -8.545 -2.422 1.00 0.46 O ATOM 942 CB LEU A 61 -13.642 -6.999 -3.156 1.00 0.29 C ATOM 943 CG LEU A 61 -13.089 -5.586 -3.376 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.122 -5.621 -4.565 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.237 -4.596 -3.670 1.00 1.27 C ATOM 0 H LEU A 61 -12.712 -6.939 -0.812 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.264 -6.234 -1.965 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -12.818 -7.703 -3.041 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.209 -7.313 -4.033 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.571 -5.254 -2.476 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -11.719 -4.623 -4.736 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.305 -6.310 -4.350 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -12.653 -5.955 -5.456 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -13.826 -3.598 -3.824 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -14.769 -4.912 -4.568 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -14.927 -4.579 -2.827 1.00 1.27 H new ATOM 957 N ALA A 62 -14.690 -9.369 -1.232 1.00 0.28 N ATOM 958 CA ALA A 62 -15.345 -10.703 -1.164 1.00 0.32 C ATOM 959 C ALA A 62 -16.715 -10.558 -0.496 1.00 0.37 C ATOM 960 O ALA A 62 -17.626 -11.318 -0.758 1.00 0.48 O ATOM 961 CB ALA A 62 -14.469 -11.659 -0.350 1.00 0.31 C ATOM 0 H ALA A 62 -13.792 -9.301 -0.753 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.473 -11.103 -2.170 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.948 -12.637 -0.299 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.495 -11.756 -0.829 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.340 -11.265 0.658 1.00 0.31 H new