USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 19 SER OG : rot 180:sc= -0.0365 USER MOD Single : A 24 LYS NZ :NH3+ -128:sc= -4.09! (180deg=-6.7!) USER MOD Single : A 28 ASN : amide:sc= -2.67! C(o=-2.7!,f=-7!) 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 -83:sc= 0.0929! 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= -1.72! K(o=-1.7!,f=-0.0025) USER MOD Single : A 45 ASN : amide:sc= -0.0818 K(o=-0.082,f=-0.8) USER MOD Single : A 46 ASN : amide:sc= -0.499 X(o=-0.5,f=-0.15) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00963 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.799 3.228 -4.041 1.00 0.49 N ATOM 274 CA SER A 19 4.681 2.353 -4.492 1.00 0.33 C ATOM 275 C SER A 19 3.727 2.095 -3.324 1.00 0.29 C ATOM 276 O SER A 19 2.526 2.036 -3.501 1.00 0.28 O ATOM 277 CB SER A 19 5.242 1.023 -4.994 1.00 0.41 C ATOM 278 OG SER A 19 5.754 0.284 -3.893 1.00 0.80 O ATOM 0 HA SER A 19 4.140 2.847 -5.299 1.00 0.33 H new ATOM 0 HB2 SER A 19 4.462 0.453 -5.498 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.030 1.201 -5.726 1.00 0.41 H new ATOM 0 HG SER A 19 6.113 -0.570 -4.211 1.00 0.80 H new ATOM 284 N LEU A 20 4.239 1.944 -2.133 1.00 0.31 N ATOM 285 CA LEU A 20 3.335 1.695 -0.975 1.00 0.32 C ATOM 286 C LEU A 20 2.371 2.871 -0.829 1.00 0.25 C ATOM 287 O LEU A 20 1.174 2.696 -0.723 1.00 0.23 O ATOM 288 CB LEU A 20 4.163 1.572 0.313 1.00 0.41 C ATOM 289 CG LEU A 20 4.909 0.227 0.352 1.00 0.45 C ATOM 290 CD1 LEU A 20 6.077 0.322 1.340 1.00 0.99 C ATOM 291 CD2 LEU A 20 3.963 -0.894 0.817 1.00 1.09 C ATOM 0 H LEU A 20 5.234 1.982 -1.913 1.00 0.31 H new ATOM 0 HA LEU A 20 2.781 0.772 -1.144 1.00 0.32 H new ATOM 0 HB2 LEU A 20 4.878 2.392 0.371 1.00 0.41 H new ATOM 0 HB3 LEU A 20 3.509 1.657 1.181 1.00 0.41 H new ATOM 0 HG LEU A 20 5.276 0.001 -0.649 1.00 0.45 H new ATOM 0 HD11 LEU A 20 6.607 -0.630 1.369 1.00 0.99 H new ATOM 0 HD12 LEU A 20 6.761 1.108 1.020 1.00 0.99 H new ATOM 0 HD13 LEU A 20 5.695 0.555 2.334 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.504 -1.840 0.840 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.590 -0.665 1.815 1.00 1.09 H new ATOM 0 HD23 LEU A 20 3.124 -0.972 0.126 1.00 1.09 H new ATOM 303 N ALA A 21 2.880 4.070 -0.823 1.00 0.24 N ATOM 304 CA ALA A 21 1.993 5.251 -0.682 1.00 0.22 C ATOM 305 C ALA A 21 0.990 5.287 -1.836 1.00 0.18 C ATOM 306 O ALA A 21 -0.198 5.431 -1.632 1.00 0.19 O ATOM 307 CB ALA A 21 2.837 6.528 -0.689 1.00 0.27 C ATOM 0 H ALA A 21 3.874 4.281 -0.910 1.00 0.24 H new ATOM 0 HA ALA A 21 1.449 5.183 0.260 1.00 0.22 H new ATOM 0 HB1 ALA A 21 2.185 7.395 -0.585 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.542 6.503 0.142 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.386 6.596 -1.628 1.00 0.27 H new ATOM 313 N GLU A 22 1.457 5.160 -3.048 1.00 0.18 N ATOM 314 CA GLU A 22 0.523 5.190 -4.207 1.00 0.19 C ATOM 315 C GLU A 22 -0.468 4.031 -4.091 1.00 0.18 C ATOM 316 O GLU A 22 -1.641 4.175 -4.369 1.00 0.21 O ATOM 317 CB GLU A 22 1.324 5.061 -5.508 1.00 0.24 C ATOM 318 CG GLU A 22 0.380 5.123 -6.710 1.00 0.50 C ATOM 319 CD GLU A 22 1.190 5.004 -8.003 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.406 5.054 -7.924 1.00 1.27 O ATOM 321 OE2 GLU A 22 0.580 4.864 -9.050 1.00 1.15 O ATOM 0 H GLU A 22 2.442 5.037 -3.284 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.025 6.132 -4.213 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.061 5.861 -5.572 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.874 4.120 -5.515 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.353 4.318 -6.652 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.175 6.061 -6.701 1.00 0.50 H new ATOM 328 N ALA A 23 -0.005 2.882 -3.682 1.00 0.18 N ATOM 329 CA ALA A 23 -0.920 1.716 -3.548 1.00 0.19 C ATOM 330 C ALA A 23 -2.017 2.040 -2.532 1.00 0.15 C ATOM 331 O ALA A 23 -3.185 1.806 -2.768 1.00 0.16 O ATOM 332 CB ALA A 23 -0.126 0.496 -3.076 1.00 0.23 C ATOM 0 H ALA A 23 0.968 2.701 -3.435 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.376 1.499 -4.514 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.796 -0.358 -2.978 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.652 0.265 -3.803 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.332 0.711 -2.110 1.00 0.23 H new ATOM 338 N LYS A 24 -1.652 2.580 -1.402 1.00 0.15 N ATOM 339 CA LYS A 24 -2.678 2.918 -0.379 1.00 0.18 C ATOM 340 C LYS A 24 -3.541 4.067 -0.905 1.00 0.19 C ATOM 341 O LYS A 24 -4.743 4.088 -0.723 1.00 0.26 O ATOM 342 CB LYS A 24 -1.986 3.341 0.920 1.00 0.22 C ATOM 343 CG LYS A 24 -1.179 2.163 1.481 1.00 0.21 C ATOM 344 CD LYS A 24 -0.488 2.585 2.782 1.00 0.27 C ATOM 345 CE LYS A 24 0.619 1.583 3.130 1.00 0.53 C ATOM 346 NZ LYS A 24 0.062 0.201 3.144 1.00 1.23 N ATOM 0 H LYS A 24 -0.690 2.801 -1.144 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.305 2.049 -0.180 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.328 4.190 0.734 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.728 3.667 1.649 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.837 1.314 1.666 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.437 1.838 0.752 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -0.066 3.584 2.673 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.216 2.633 3.592 1.00 0.27 H new ATOM 0 HE2 LYS A 24 1.427 1.652 2.402 1.00 0.53 H new ATOM 0 HE3 LYS A 24 1.046 1.823 4.104 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 0.309 -0.264 4.041 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 -0.973 0.243 3.049 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.461 -0.342 2.352 1.00 1.23 H new ATOM 360 N VAL A 25 -2.935 5.027 -1.554 1.00 0.19 N ATOM 361 CA VAL A 25 -3.718 6.177 -2.090 1.00 0.23 C ATOM 362 C VAL A 25 -4.689 5.690 -3.175 1.00 0.24 C ATOM 363 O VAL A 25 -5.861 6.006 -3.155 1.00 0.27 O ATOM 364 CB VAL A 25 -2.760 7.218 -2.682 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.553 8.281 -3.450 1.00 0.34 C ATOM 366 CG2 VAL A 25 -1.972 7.888 -1.552 1.00 0.29 C ATOM 0 H VAL A 25 -1.932 5.063 -1.735 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.290 6.630 -1.280 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.071 6.722 -3.365 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -2.866 9.017 -3.867 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.111 7.806 -4.257 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.248 8.777 -2.772 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.291 8.628 -1.972 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.664 8.379 -0.868 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.400 7.134 -1.011 1.00 0.29 H new ATOM 376 N LEU A 26 -4.209 4.934 -4.130 1.00 0.22 N ATOM 377 CA LEU A 26 -5.111 4.449 -5.218 1.00 0.25 C ATOM 378 C LEU A 26 -6.136 3.466 -4.654 1.00 0.23 C ATOM 379 O LEU A 26 -7.295 3.487 -5.020 1.00 0.28 O ATOM 380 CB LEU A 26 -4.289 3.729 -6.293 1.00 0.26 C ATOM 381 CG LEU A 26 -3.353 4.707 -7.014 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.537 3.926 -8.051 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.166 5.811 -7.722 1.00 0.78 C ATOM 0 H LEU A 26 -3.237 4.633 -4.203 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.623 5.309 -5.650 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.705 2.931 -5.835 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.958 3.261 -7.015 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.692 5.179 -6.287 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.865 4.607 -8.574 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.953 3.155 -7.549 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.212 3.460 -8.769 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.486 6.496 -8.228 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.835 5.358 -8.453 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.752 6.360 -6.985 1.00 0.78 H new ATOM 395 N ALA A 27 -5.725 2.599 -3.774 1.00 0.18 N ATOM 396 CA ALA A 27 -6.685 1.616 -3.205 1.00 0.18 C ATOM 397 C ALA A 27 -7.767 2.363 -2.430 1.00 0.16 C ATOM 398 O ALA A 27 -8.932 2.034 -2.499 1.00 0.19 O ATOM 399 CB ALA A 27 -5.943 0.665 -2.264 1.00 0.20 C ATOM 0 H ALA A 27 -4.769 2.528 -3.425 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.143 1.041 -4.010 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.646 -0.056 -1.847 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.168 0.136 -2.818 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.486 1.236 -1.456 1.00 0.20 H new ATOM 405 N ASN A 28 -7.383 3.365 -1.692 1.00 0.15 N ATOM 406 CA ASN A 28 -8.375 4.145 -0.900 1.00 0.14 C ATOM 407 C ASN A 28 -9.419 4.773 -1.831 1.00 0.15 C ATOM 408 O ASN A 28 -10.592 4.824 -1.516 1.00 0.18 O ATOM 409 CB ASN A 28 -7.637 5.245 -0.134 1.00 0.15 C ATOM 410 CG ASN A 28 -8.635 6.061 0.687 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.698 6.400 0.208 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.335 6.388 1.915 1.00 0.22 N ATOM 0 H ASN A 28 -6.417 3.680 -1.602 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.886 3.483 -0.201 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.887 4.804 0.522 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.108 5.895 -0.831 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.994 6.929 2.474 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.441 6.102 2.315 1.00 0.22 H new ATOM 419 N ARG A 29 -9.003 5.269 -2.964 1.00 0.18 N ATOM 420 CA ARG A 29 -9.969 5.912 -3.903 1.00 0.22 C ATOM 421 C ARG A 29 -11.050 4.915 -4.344 1.00 0.19 C ATOM 422 O ARG A 29 -12.206 5.265 -4.469 1.00 0.21 O ATOM 423 CB ARG A 29 -9.222 6.424 -5.135 1.00 0.31 C ATOM 424 CG ARG A 29 -8.353 7.619 -4.744 1.00 1.18 C ATOM 425 CD ARG A 29 -7.606 8.129 -5.978 1.00 1.46 C ATOM 426 NE ARG A 29 -6.486 9.037 -5.560 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.695 10.086 -4.808 1.00 2.79 C ATOM 428 NH1 ARG A 29 -7.908 10.491 -4.552 1.00 2.95 N ATOM 429 NH2 ARG A 29 -5.679 10.767 -4.355 1.00 3.73 N ATOM 0 H ARG A 29 -8.034 5.257 -3.282 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.450 6.742 -3.386 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.602 5.631 -5.553 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.932 6.715 -5.909 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -8.973 8.413 -4.327 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.643 7.329 -3.970 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -7.210 7.288 -6.547 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.293 8.663 -6.634 1.00 1.46 H new ATOM 0 HE ARG A 29 -5.537 8.830 -5.871 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -8.706 9.988 -4.940 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -8.059 11.311 -3.964 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -4.728 10.480 -4.588 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -5.835 11.586 -3.768 1.00 3.73 H new ATOM 443 N GLU A 30 -10.693 3.686 -4.600 1.00 0.21 N ATOM 444 CA GLU A 30 -11.721 2.700 -5.049 1.00 0.28 C ATOM 445 C GLU A 30 -12.802 2.556 -3.983 1.00 0.27 C ATOM 446 O GLU A 30 -13.974 2.504 -4.275 1.00 0.33 O ATOM 447 CB GLU A 30 -11.067 1.335 -5.268 1.00 0.37 C ATOM 448 CG GLU A 30 -10.164 1.388 -6.497 1.00 0.60 C ATOM 449 CD GLU A 30 -11.018 1.514 -7.758 1.00 0.64 C ATOM 450 OE1 GLU A 30 -12.184 1.156 -7.699 1.00 1.39 O ATOM 451 OE2 GLU A 30 -10.494 1.966 -8.763 1.00 1.33 O ATOM 0 H GLU A 30 -9.743 3.323 -4.519 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.163 3.055 -5.980 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.486 1.055 -4.390 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -11.833 0.571 -5.400 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -9.481 2.234 -6.422 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -9.551 0.488 -6.549 1.00 0.60 H new ATOM 458 N LEU A 31 -12.412 2.489 -2.748 1.00 0.23 N ATOM 459 CA LEU A 31 -13.411 2.335 -1.654 1.00 0.28 C ATOM 460 C LEU A 31 -14.360 3.524 -1.679 1.00 0.32 C ATOM 461 O LEU A 31 -15.511 3.431 -1.299 1.00 0.43 O ATOM 462 CB LEU A 31 -12.680 2.295 -0.313 1.00 0.26 C ATOM 463 CG LEU A 31 -11.480 1.357 -0.428 1.00 0.25 C ATOM 464 CD1 LEU A 31 -10.826 1.168 0.946 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.930 -0.004 -0.982 1.00 0.33 C ATOM 0 H LEU A 31 -11.440 2.534 -2.443 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.975 1.413 -1.790 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.350 3.296 -0.034 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.353 1.951 0.472 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.752 1.798 -1.110 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -9.972 0.498 0.853 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.490 2.133 1.325 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.551 0.739 1.638 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.069 -0.667 -1.061 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.667 -0.445 -0.310 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.374 0.133 -1.968 1.00 0.33 H new ATOM 477 N ASP A 32 -13.875 4.642 -2.116 1.00 0.28 N ATOM 478 CA ASP A 32 -14.720 5.856 -2.162 1.00 0.35 C ATOM 479 C ASP A 32 -15.932 5.611 -3.070 1.00 0.42 C ATOM 480 O ASP A 32 -17.042 5.978 -2.741 1.00 0.54 O ATOM 481 CB ASP A 32 -13.875 7.001 -2.712 1.00 0.38 C ATOM 482 CG ASP A 32 -14.560 8.337 -2.415 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.694 8.312 -1.967 1.00 1.12 O ATOM 484 OD2 ASP A 32 -13.940 9.362 -2.646 1.00 1.14 O ATOM 0 H ASP A 32 -12.919 4.769 -2.447 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.083 6.105 -1.165 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.883 6.982 -2.262 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.739 6.882 -3.787 1.00 0.38 H new ATOM 489 N LYS A 33 -15.737 4.994 -4.205 1.00 0.38 N ATOM 490 CA LYS A 33 -16.897 4.738 -5.109 1.00 0.46 C ATOM 491 C LYS A 33 -17.810 3.677 -4.479 1.00 0.42 C ATOM 492 O LYS A 33 -19.019 3.757 -4.558 1.00 0.46 O ATOM 493 CB LYS A 33 -16.393 4.292 -6.506 1.00 0.58 C ATOM 494 CG LYS A 33 -16.255 2.763 -6.601 1.00 0.74 C ATOM 495 CD LYS A 33 -15.444 2.391 -7.852 1.00 1.34 C ATOM 496 CE LYS A 33 -16.248 2.719 -9.115 1.00 1.16 C ATOM 497 NZ LYS A 33 -15.619 2.055 -10.291 1.00 1.78 N ATOM 0 H LYS A 33 -14.835 4.659 -4.543 1.00 0.38 H new ATOM 0 HA LYS A 33 -17.473 5.654 -5.240 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -17.085 4.643 -7.271 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -15.429 4.758 -6.710 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -15.762 2.377 -5.709 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -17.242 2.302 -6.645 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -14.501 2.937 -7.860 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -15.198 1.329 -7.833 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -17.278 2.381 -9.001 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -16.281 3.798 -9.268 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -16.164 2.277 -11.148 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -14.644 2.398 -10.403 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -15.609 1.025 -10.144 1.00 1.78 H new ATOM 511 N TYR A 34 -17.237 2.678 -3.863 1.00 0.36 N ATOM 512 CA TYR A 34 -18.066 1.607 -3.239 1.00 0.37 C ATOM 513 C TYR A 34 -18.795 2.163 -2.008 1.00 0.33 C ATOM 514 O TYR A 34 -19.944 1.850 -1.766 1.00 0.55 O ATOM 515 CB TYR A 34 -17.162 0.435 -2.841 1.00 0.40 C ATOM 516 CG TYR A 34 -16.679 -0.249 -4.102 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.590 -0.924 -4.923 1.00 1.03 C ATOM 518 CD2 TYR A 34 -15.323 -0.193 -4.461 1.00 1.10 C ATOM 519 CE1 TYR A 34 -17.150 -1.540 -6.101 1.00 1.16 C ATOM 520 CE2 TYR A 34 -14.885 -0.812 -5.638 1.00 1.25 C ATOM 521 CZ TYR A 34 -15.798 -1.484 -6.458 1.00 0.99 C ATOM 522 OH TYR A 34 -15.365 -2.089 -7.620 1.00 1.20 O ATOM 0 H TYR A 34 -16.229 2.557 -3.765 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.811 1.256 -3.953 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.315 0.792 -2.256 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -17.709 -0.269 -2.214 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.633 -0.970 -4.648 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -14.618 0.327 -3.830 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -17.854 -2.059 -6.734 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -13.841 -0.771 -5.913 1.00 1.25 H new ATOM 0 HH TYR A 34 -14.399 -1.955 -7.719 1.00 1.20 H new ATOM 532 N GLY A 35 -18.146 2.994 -1.236 1.00 0.24 N ATOM 533 CA GLY A 35 -18.817 3.578 -0.033 1.00 0.31 C ATOM 534 C GLY A 35 -18.777 2.591 1.140 1.00 0.31 C ATOM 535 O GLY A 35 -19.654 2.584 1.980 1.00 0.36 O ATOM 0 H GLY A 35 -17.183 3.294 -1.384 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.323 4.508 0.250 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.851 3.826 -0.271 1.00 0.31 H new ATOM 539 N VAL A 36 -17.774 1.758 1.210 1.00 0.33 N ATOM 540 CA VAL A 36 -17.698 0.783 2.335 1.00 0.38 C ATOM 541 C VAL A 36 -17.563 1.538 3.660 1.00 0.42 C ATOM 542 O VAL A 36 -17.681 2.747 3.713 1.00 0.45 O ATOM 543 CB VAL A 36 -16.473 -0.112 2.155 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.588 -0.903 0.852 1.00 0.71 C ATOM 545 CG2 VAL A 36 -15.222 0.758 2.114 1.00 0.66 C ATOM 0 H VAL A 36 -17.007 1.710 0.540 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.604 0.177 2.343 1.00 0.38 H new ATOM 0 HB VAL A 36 -16.411 -0.812 2.989 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.710 -1.538 0.733 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -17.483 -1.524 0.881 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -16.653 -0.212 0.011 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -14.343 0.126 1.986 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -15.292 1.456 1.280 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -15.135 1.315 3.047 1.00 0.66 H new ATOM 555 N SER A 37 -17.317 0.831 4.732 1.00 0.55 N ATOM 556 CA SER A 37 -17.173 1.502 6.055 1.00 0.64 C ATOM 557 C SER A 37 -15.873 2.310 6.086 1.00 0.50 C ATOM 558 O SER A 37 -14.914 1.989 5.411 1.00 0.93 O ATOM 559 CB SER A 37 -17.136 0.445 7.158 1.00 0.96 C ATOM 560 OG SER A 37 -15.901 -0.256 7.095 1.00 1.56 O ATOM 0 H SER A 37 -17.210 -0.183 4.747 1.00 0.55 H new ATOM 0 HA SER A 37 -18.019 2.171 6.214 1.00 0.64 H new ATOM 0 HB2 SER A 37 -17.250 0.917 8.134 1.00 0.96 H new ATOM 0 HB3 SER A 37 -17.968 -0.249 7.040 1.00 0.96 H new ATOM 0 HG SER A 37 -15.960 -0.963 6.419 1.00 1.56 H new ATOM 566 N ASP A 38 -15.835 3.354 6.869 1.00 0.43 N ATOM 567 CA ASP A 38 -14.601 4.187 6.952 1.00 0.37 C ATOM 568 C ASP A 38 -13.509 3.430 7.715 1.00 0.54 C ATOM 569 O ASP A 38 -12.340 3.750 7.623 1.00 1.41 O ATOM 570 CB ASP A 38 -14.913 5.495 7.683 1.00 0.53 C ATOM 571 CG ASP A 38 -13.726 6.449 7.544 1.00 1.52 C ATOM 572 OD1 ASP A 38 -12.698 6.173 8.137 1.00 2.35 O ATOM 573 OD2 ASP A 38 -13.866 7.439 6.843 1.00 2.16 O ATOM 0 H ASP A 38 -16.608 3.667 7.457 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.251 4.404 5.943 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -15.811 5.951 7.268 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.114 5.297 8.736 1.00 0.53 H new ATOM 578 N TYR A 39 -13.880 2.442 8.480 1.00 0.42 N ATOM 579 CA TYR A 39 -12.866 1.677 9.265 1.00 0.33 C ATOM 580 C TYR A 39 -11.842 1.030 8.324 1.00 0.25 C ATOM 581 O TYR A 39 -10.649 1.117 8.541 1.00 0.26 O ATOM 582 CB TYR A 39 -13.575 0.584 10.066 1.00 0.44 C ATOM 583 CG TYR A 39 -12.551 -0.266 10.775 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.019 -1.388 10.131 1.00 1.19 C ATOM 585 CD2 TYR A 39 -12.124 0.070 12.065 1.00 1.35 C ATOM 586 CE1 TYR A 39 -11.062 -2.177 10.775 1.00 1.30 C ATOM 587 CE2 TYR A 39 -11.165 -0.719 12.711 1.00 1.51 C ATOM 588 CZ TYR A 39 -10.634 -1.844 12.066 1.00 1.02 C ATOM 589 OH TYR A 39 -9.689 -2.622 12.701 1.00 1.27 O ATOM 0 H TYR A 39 -14.844 2.129 8.597 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.347 2.359 9.938 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.255 1.033 10.790 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.179 -0.034 9.402 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -12.348 -1.645 9.135 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -12.534 0.937 12.561 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -10.653 -3.043 10.277 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -10.834 -0.461 13.706 1.00 1.51 H new ATOM 0 HH TYR A 39 -9.503 -2.251 13.589 1.00 1.27 H new ATOM 599 N TYR A 40 -12.291 0.371 7.295 1.00 0.25 N ATOM 600 CA TYR A 40 -11.338 -0.292 6.359 1.00 0.23 C ATOM 601 C TYR A 40 -10.397 0.743 5.733 1.00 0.19 C ATOM 602 O TYR A 40 -9.223 0.487 5.550 1.00 0.19 O ATOM 603 CB TYR A 40 -12.117 -0.997 5.246 1.00 0.29 C ATOM 604 CG TYR A 40 -13.032 -2.045 5.843 1.00 0.29 C ATOM 605 CD1 TYR A 40 -12.488 -3.137 6.534 1.00 0.66 C ATOM 606 CD2 TYR A 40 -14.421 -1.928 5.705 1.00 0.80 C ATOM 607 CE1 TYR A 40 -13.334 -4.108 7.085 1.00 0.76 C ATOM 608 CE2 TYR A 40 -15.265 -2.899 6.257 1.00 0.94 C ATOM 609 CZ TYR A 40 -14.722 -3.988 6.947 1.00 0.70 C ATOM 610 OH TYR A 40 -15.554 -4.944 7.491 1.00 0.93 O ATOM 0 H TYR A 40 -13.277 0.261 7.060 1.00 0.25 H new ATOM 0 HA TYR A 40 -10.749 -1.019 6.919 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -12.701 -0.270 4.682 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.425 -1.463 4.544 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -11.417 -3.229 6.641 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -14.841 -1.088 5.172 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -12.915 -4.950 7.617 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -16.336 -2.807 6.150 1.00 0.94 H new ATOM 0 HH TYR A 40 -16.487 -4.709 7.306 1.00 0.93 H new ATOM 620 N LYS A 41 -10.891 1.903 5.399 1.00 0.18 N ATOM 621 CA LYS A 41 -10.008 2.930 4.784 1.00 0.17 C ATOM 622 C LYS A 41 -8.916 3.300 5.776 1.00 0.16 C ATOM 623 O LYS A 41 -7.770 3.486 5.418 1.00 0.17 O ATOM 624 CB LYS A 41 -10.828 4.177 4.448 1.00 0.22 C ATOM 625 CG LYS A 41 -11.776 3.874 3.287 1.00 0.79 C ATOM 626 CD LYS A 41 -12.754 5.040 3.099 1.00 1.17 C ATOM 627 CE LYS A 41 -11.996 6.291 2.647 1.00 1.68 C ATOM 628 NZ LYS A 41 -12.956 7.267 2.057 1.00 2.14 N ATOM 0 H LYS A 41 -11.864 2.182 5.525 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.564 2.533 3.871 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -11.397 4.496 5.321 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -10.164 5.000 4.183 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -11.206 3.714 2.372 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -12.326 2.954 3.485 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -13.510 4.776 2.360 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -13.278 5.240 4.033 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -11.478 6.741 3.494 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -11.236 6.023 1.913 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -12.442 8.117 1.750 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -13.431 6.835 1.239 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -13.666 7.530 2.770 1.00 2.14 H new ATOM 642 N ASN A 42 -9.265 3.409 7.023 1.00 0.19 N ATOM 643 CA ASN A 42 -8.254 3.767 8.044 1.00 0.21 C ATOM 644 C ASN A 42 -7.266 2.611 8.208 1.00 0.18 C ATOM 645 O ASN A 42 -6.077 2.814 8.354 1.00 0.19 O ATOM 646 CB ASN A 42 -8.943 4.059 9.378 1.00 0.25 C ATOM 647 CG ASN A 42 -9.726 5.371 9.276 1.00 0.32 C ATOM 648 OD1 ASN A 42 -10.428 5.746 10.195 1.00 1.12 O ATOM 649 ND2 ASN A 42 -9.641 6.087 8.188 1.00 1.16 N ATOM 0 H ASN A 42 -10.210 3.265 7.379 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.715 4.659 7.724 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.616 3.242 9.638 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -8.202 4.127 10.174 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -10.163 6.960 8.110 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -9.052 5.774 7.416 1.00 1.16 H new ATOM 656 N LEU A 43 -7.751 1.400 8.188 1.00 0.16 N ATOM 657 CA LEU A 43 -6.840 0.233 8.347 1.00 0.16 C ATOM 658 C LEU A 43 -5.802 0.231 7.221 1.00 0.14 C ATOM 659 O LEU A 43 -4.639 -0.039 7.444 1.00 0.17 O ATOM 660 CB LEU A 43 -7.665 -1.059 8.299 1.00 0.17 C ATOM 661 CG LEU A 43 -6.754 -2.286 8.460 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.006 -2.226 9.802 1.00 0.63 C ATOM 663 CD2 LEU A 43 -7.621 -3.549 8.412 1.00 0.63 C ATOM 0 H LEU A 43 -8.737 1.169 8.069 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.323 0.299 9.304 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.414 -1.049 9.091 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.202 -1.119 7.353 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.019 -2.301 7.655 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -5.365 -3.102 9.901 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -5.395 -1.324 9.838 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -6.727 -2.210 10.620 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -6.988 -4.429 8.525 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -8.351 -3.520 9.221 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -8.142 -3.597 7.456 1.00 0.63 H new ATOM 675 N ILE A 44 -6.204 0.538 6.018 1.00 0.13 N ATOM 676 CA ILE A 44 -5.221 0.556 4.898 1.00 0.13 C ATOM 677 C ILE A 44 -4.148 1.597 5.197 1.00 0.14 C ATOM 678 O ILE A 44 -2.976 1.387 4.957 1.00 0.15 O ATOM 679 CB ILE A 44 -5.936 0.901 3.595 1.00 0.16 C ATOM 680 CG1 ILE A 44 -6.893 -0.239 3.255 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.913 1.067 2.467 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.801 0.169 2.097 1.00 0.38 C ATOM 0 H ILE A 44 -7.163 0.775 5.763 1.00 0.13 H new ATOM 0 HA ILE A 44 -4.757 -0.425 4.796 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.487 1.835 3.709 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -6.328 -1.132 2.988 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.495 -0.492 4.128 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.430 1.313 1.540 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.220 1.869 2.720 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.360 0.137 2.338 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.480 -0.650 1.861 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -8.378 1.049 2.380 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -7.193 0.400 1.222 1.00 0.38 H new ATOM 694 N ASN A 45 -4.540 2.719 5.731 1.00 0.15 N ATOM 695 CA ASN A 45 -3.544 3.770 6.058 1.00 0.19 C ATOM 696 C ASN A 45 -2.584 3.223 7.113 1.00 0.20 C ATOM 697 O ASN A 45 -1.498 3.733 7.303 1.00 0.28 O ATOM 698 CB ASN A 45 -4.266 5.005 6.602 1.00 0.22 C ATOM 699 CG ASN A 45 -5.041 5.682 5.469 1.00 0.65 C ATOM 700 OD1 ASN A 45 -6.241 5.855 5.556 1.00 1.46 O ATOM 701 ND2 ASN A 45 -4.400 6.076 4.403 1.00 0.94 N ATOM 0 H ASN A 45 -5.508 2.952 5.954 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.987 4.051 5.164 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.948 4.718 7.403 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -3.546 5.701 7.031 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -4.906 6.529 3.642 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.393 5.931 4.331 1.00 0.94 H new ATOM 708 N ASN A 46 -2.979 2.180 7.800 1.00 0.17 N ATOM 709 CA ASN A 46 -2.096 1.582 8.849 1.00 0.22 C ATOM 710 C ASN A 46 -1.385 0.347 8.286 1.00 0.24 C ATOM 711 O ASN A 46 -0.612 -0.296 8.968 1.00 0.27 O ATOM 712 CB ASN A 46 -2.948 1.175 10.054 1.00 0.24 C ATOM 713 CG ASN A 46 -3.649 2.411 10.620 1.00 0.41 C ATOM 714 OD1 ASN A 46 -3.021 3.423 10.860 1.00 1.10 O ATOM 715 ND2 ASN A 46 -4.933 2.371 10.848 1.00 1.22 N ATOM 0 H ASN A 46 -3.879 1.715 7.679 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.351 2.316 9.156 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.685 0.429 9.757 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.321 0.717 10.819 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -5.409 3.189 11.228 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -5.461 1.522 10.647 1.00 1.22 H new ATOM 722 N ALA A 47 -1.633 0.010 7.048 1.00 0.24 N ATOM 723 CA ALA A 47 -0.958 -1.181 6.453 1.00 0.30 C ATOM 724 C ALA A 47 0.509 -0.846 6.178 1.00 0.51 C ATOM 725 O ALA A 47 0.851 0.287 5.904 1.00 1.49 O ATOM 726 CB ALA A 47 -1.649 -1.563 5.144 1.00 0.21 C ATOM 0 H ALA A 47 -2.271 0.505 6.425 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.018 -2.018 7.149 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.154 -2.433 4.712 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.695 -1.801 5.340 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.592 -0.728 4.445 1.00 0.21 H new ATOM 732 N LYS A 48 1.381 -1.825 6.258 1.00 0.60 N ATOM 733 CA LYS A 48 2.839 -1.575 6.010 1.00 0.53 C ATOM 734 C LYS A 48 3.364 -2.561 4.954 1.00 0.42 C ATOM 735 O LYS A 48 4.549 -2.617 4.693 1.00 0.51 O ATOM 736 CB LYS A 48 3.620 -1.766 7.327 1.00 0.68 C ATOM 737 CG LYS A 48 2.998 -2.910 8.164 1.00 1.13 C ATOM 738 CD LYS A 48 1.969 -2.353 9.157 1.00 1.72 C ATOM 739 CE LYS A 48 1.234 -3.515 9.832 1.00 2.29 C ATOM 740 NZ LYS A 48 0.286 -2.980 10.852 1.00 2.97 N ATOM 0 H LYS A 48 1.144 -2.791 6.485 1.00 0.60 H new ATOM 0 HA LYS A 48 2.975 -0.556 5.647 1.00 0.53 H new ATOM 0 HB2 LYS A 48 4.663 -1.993 7.108 1.00 0.68 H new ATOM 0 HB3 LYS A 48 3.609 -0.840 7.901 1.00 0.68 H new ATOM 0 HG2 LYS A 48 2.520 -3.633 7.503 1.00 1.13 H new ATOM 0 HG3 LYS A 48 3.782 -3.441 8.704 1.00 1.13 H new ATOM 0 HD2 LYS A 48 2.467 -1.738 9.907 1.00 1.72 H new ATOM 0 HD3 LYS A 48 1.258 -1.710 8.639 1.00 1.72 H new ATOM 0 HE2 LYS A 48 0.692 -4.098 9.087 1.00 2.29 H new ATOM 0 HE3 LYS A 48 1.951 -4.187 10.304 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 -0.213 -3.769 11.310 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 0.814 -2.442 11.568 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 -0.405 -2.355 10.390 1.00 2.97 H new ATOM 754 N THR A 49 2.498 -3.341 4.350 1.00 0.35 N ATOM 755 CA THR A 49 2.959 -4.324 3.312 1.00 0.42 C ATOM 756 C THR A 49 1.997 -4.317 2.123 1.00 0.62 C ATOM 757 O THR A 49 0.811 -4.099 2.270 1.00 1.59 O ATOM 758 CB THR A 49 2.989 -5.729 3.921 1.00 0.45 C ATOM 759 OG1 THR A 49 1.695 -6.058 4.407 1.00 0.57 O ATOM 760 CG2 THR A 49 3.996 -5.771 5.071 1.00 0.48 C ATOM 0 H THR A 49 1.494 -3.341 4.529 1.00 0.35 H new ATOM 0 HA THR A 49 3.956 -4.043 2.973 1.00 0.42 H new ATOM 0 HB THR A 49 3.286 -6.449 3.159 1.00 0.45 H new ATOM 0 HG1 THR A 49 1.711 -6.957 4.796 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.015 -6.772 5.502 1.00 0.48 H new ATOM 0 HG22 THR A 49 4.988 -5.519 4.696 1.00 0.48 H new ATOM 0 HG23 THR A 49 3.704 -5.052 5.836 1.00 0.48 H new ATOM 768 N VAL A 50 2.500 -4.563 0.943 1.00 0.44 N ATOM 769 CA VAL A 50 1.618 -4.577 -0.259 1.00 0.33 C ATOM 770 C VAL A 50 0.688 -5.788 -0.192 1.00 0.37 C ATOM 771 O VAL A 50 -0.479 -5.704 -0.514 1.00 0.40 O ATOM 772 CB VAL A 50 2.475 -4.690 -1.515 1.00 0.42 C ATOM 773 CG1 VAL A 50 1.574 -4.749 -2.749 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.411 -3.482 -1.617 1.00 0.44 C ATOM 0 H VAL A 50 3.485 -4.755 0.760 1.00 0.44 H new ATOM 0 HA VAL A 50 1.033 -3.658 -0.287 1.00 0.33 H new ATOM 0 HB VAL A 50 3.072 -5.600 -1.460 1.00 0.42 H new ATOM 0 HG11 VAL A 50 2.189 -4.830 -3.645 1.00 0.47 H new ATOM 0 HG12 VAL A 50 0.918 -5.617 -2.680 1.00 0.47 H new ATOM 0 HG13 VAL A 50 0.971 -3.842 -2.803 1.00 0.47 H new ATOM 0 HG21 VAL A 50 4.021 -3.569 -2.516 1.00 0.44 H new ATOM 0 HG22 VAL A 50 2.820 -2.567 -1.666 1.00 0.44 H new ATOM 0 HG23 VAL A 50 4.059 -3.449 -0.741 1.00 0.44 H new ATOM 784 N GLU A 51 1.197 -6.918 0.225 1.00 0.43 N ATOM 785 CA GLU A 51 0.332 -8.126 0.308 1.00 0.53 C ATOM 786 C GLU A 51 -0.806 -7.822 1.272 1.00 0.49 C ATOM 787 O GLU A 51 -1.946 -8.173 1.041 1.00 0.62 O ATOM 788 CB GLU A 51 1.151 -9.313 0.825 1.00 0.66 C ATOM 789 CG GLU A 51 0.265 -10.561 0.895 1.00 1.57 C ATOM 790 CD GLU A 51 1.092 -11.747 1.393 1.00 1.95 C ATOM 791 OE1 GLU A 51 2.300 -11.606 1.482 1.00 2.14 O ATOM 792 OE2 GLU A 51 0.503 -12.779 1.672 1.00 2.64 O ATOM 0 H GLU A 51 2.167 -7.054 0.509 1.00 0.43 H new ATOM 0 HA GLU A 51 -0.064 -8.380 -0.675 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.001 -9.495 0.167 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.555 -9.086 1.812 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -0.577 -10.385 1.564 1.00 1.57 H new ATOM 0 HG3 GLU A 51 -0.150 -10.781 -0.089 1.00 1.57 H new ATOM 799 N GLY A 52 -0.503 -7.148 2.342 1.00 0.40 N ATOM 800 CA GLY A 52 -1.559 -6.789 3.317 1.00 0.41 C ATOM 801 C GLY A 52 -2.530 -5.819 2.648 1.00 0.31 C ATOM 802 O GLY A 52 -3.728 -5.891 2.840 1.00 0.35 O ATOM 0 H GLY A 52 0.436 -6.830 2.583 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.086 -7.683 3.650 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.117 -6.332 4.202 1.00 0.41 H new ATOM 806 N VAL A 53 -2.021 -4.906 1.860 1.00 0.22 N ATOM 807 CA VAL A 53 -2.921 -3.931 1.182 1.00 0.15 C ATOM 808 C VAL A 53 -3.803 -4.665 0.168 1.00 0.14 C ATOM 809 O VAL A 53 -5.005 -4.502 0.148 1.00 0.17 O ATOM 810 CB VAL A 53 -2.072 -2.874 0.460 1.00 0.14 C ATOM 811 CG1 VAL A 53 -2.965 -2.014 -0.441 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.387 -1.978 1.497 1.00 0.14 C ATOM 0 H VAL A 53 -1.027 -4.796 1.659 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.556 -3.444 1.922 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.320 -3.374 -0.151 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.356 -1.267 -0.950 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.454 -2.648 -1.180 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -3.721 -1.515 0.166 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -0.784 -1.227 0.987 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.143 -1.483 2.107 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.746 -2.585 2.136 1.00 0.14 H new ATOM 822 N LYS A 54 -3.217 -5.468 -0.676 1.00 0.18 N ATOM 823 CA LYS A 54 -4.022 -6.206 -1.691 1.00 0.21 C ATOM 824 C LYS A 54 -4.869 -7.278 -1.004 1.00 0.20 C ATOM 825 O LYS A 54 -6.009 -7.508 -1.359 1.00 0.21 O ATOM 826 CB LYS A 54 -3.085 -6.869 -2.702 1.00 0.26 C ATOM 827 CG LYS A 54 -2.427 -5.795 -3.571 1.00 0.30 C ATOM 828 CD LYS A 54 -1.490 -6.457 -4.582 1.00 0.78 C ATOM 829 CE LYS A 54 -0.834 -5.383 -5.452 1.00 1.14 C ATOM 830 NZ LYS A 54 0.113 -6.026 -6.409 1.00 1.73 N ATOM 0 H LYS A 54 -2.213 -5.646 -0.707 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.679 -5.505 -2.206 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.322 -7.448 -2.181 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -3.643 -7.566 -3.327 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -3.190 -5.216 -4.092 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -1.870 -5.098 -2.945 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -0.726 -7.034 -4.061 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -2.047 -7.155 -5.207 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -1.596 -4.826 -5.997 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -0.303 -4.667 -4.825 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 0.559 -5.295 -7.000 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 0.847 -6.538 -5.880 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -0.406 -6.693 -7.015 1.00 1.73 H new ATOM 844 N ALA A 55 -4.316 -7.947 -0.032 1.00 0.22 N ATOM 845 CA ALA A 55 -5.077 -9.017 0.673 1.00 0.23 C ATOM 846 C ALA A 55 -6.332 -8.436 1.333 1.00 0.20 C ATOM 847 O ALA A 55 -7.338 -9.107 1.463 1.00 0.19 O ATOM 848 CB ALA A 55 -4.185 -9.647 1.744 1.00 0.30 C ATOM 0 H ALA A 55 -3.365 -7.799 0.307 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.380 -9.772 -0.052 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.737 -10.431 2.263 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.300 -10.077 1.274 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -3.881 -8.883 2.460 1.00 0.30 H new ATOM 854 N LEU A 56 -6.284 -7.206 1.766 1.00 0.20 N ATOM 855 CA LEU A 56 -7.469 -6.607 2.430 1.00 0.21 C ATOM 856 C LEU A 56 -8.570 -6.385 1.393 1.00 0.18 C ATOM 857 O LEU A 56 -9.650 -6.925 1.513 1.00 0.19 O ATOM 858 CB LEU A 56 -7.075 -5.270 3.070 1.00 0.26 C ATOM 859 CG LEU A 56 -8.248 -4.696 3.884 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.494 -5.543 5.147 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.920 -3.251 4.287 1.00 0.46 C ATOM 0 H LEU A 56 -5.473 -6.592 1.687 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.836 -7.279 3.206 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -6.210 -5.411 3.718 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.781 -4.562 2.295 1.00 0.26 H new ATOM 0 HG LEU A 56 -9.150 -4.716 3.272 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.327 -5.123 5.711 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.731 -6.567 4.858 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.598 -5.540 5.767 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -8.747 -2.838 4.864 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -7.013 -3.239 4.892 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -7.766 -2.649 3.391 1.00 0.46 H new ATOM 873 N ILE A 57 -8.304 -5.601 0.372 1.00 0.16 N ATOM 874 CA ILE A 57 -9.346 -5.343 -0.673 1.00 0.17 C ATOM 875 C ILE A 57 -10.012 -6.661 -1.041 1.00 0.17 C ATOM 876 O ILE A 57 -11.203 -6.724 -1.280 1.00 0.20 O ATOM 877 CB ILE A 57 -8.702 -4.751 -1.929 1.00 0.18 C ATOM 878 CG1 ILE A 57 -7.796 -3.570 -1.553 1.00 0.19 C ATOM 879 CG2 ILE A 57 -9.795 -4.265 -2.880 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.551 -2.585 -0.655 1.00 0.21 C ATOM 0 H ILE A 57 -7.412 -5.130 0.219 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.079 -4.639 -0.279 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.103 -5.520 -2.416 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -6.907 -3.934 -1.038 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.456 -3.062 -2.456 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.337 -3.843 -3.775 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.433 -5.103 -3.159 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.395 -3.501 -2.385 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -7.896 -1.753 -0.396 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.426 -2.207 -1.184 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -8.869 -3.093 0.256 1.00 0.21 H new ATOM 892 N ASP A 58 -9.259 -7.722 -1.070 1.00 0.16 N ATOM 893 CA ASP A 58 -9.867 -9.035 -1.400 1.00 0.19 C ATOM 894 C ASP A 58 -10.908 -9.360 -0.329 1.00 0.19 C ATOM 895 O ASP A 58 -11.978 -9.859 -0.614 1.00 0.22 O ATOM 896 CB ASP A 58 -8.783 -10.115 -1.422 1.00 0.21 C ATOM 897 CG ASP A 58 -7.875 -9.898 -2.634 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.308 -9.234 -3.562 1.00 1.17 O ATOM 899 OD2 ASP A 58 -6.762 -10.396 -2.614 1.00 1.11 O ATOM 0 H ASP A 58 -8.257 -7.737 -0.881 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.339 -8.999 -2.382 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.197 -10.077 -0.503 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.240 -11.104 -1.468 1.00 0.21 H new ATOM 904 N GLU A 59 -10.600 -9.063 0.905 1.00 0.18 N ATOM 905 CA GLU A 59 -11.560 -9.331 2.006 1.00 0.21 C ATOM 906 C GLU A 59 -12.729 -8.356 1.916 1.00 0.24 C ATOM 907 O GLU A 59 -13.866 -8.712 2.155 1.00 0.30 O ATOM 908 CB GLU A 59 -10.858 -9.158 3.355 1.00 0.23 C ATOM 909 CG GLU A 59 -9.853 -10.293 3.563 1.00 0.25 C ATOM 910 CD GLU A 59 -10.602 -11.612 3.767 1.00 0.38 C ATOM 911 OE1 GLU A 59 -11.754 -11.561 4.164 1.00 0.98 O ATOM 912 OE2 GLU A 59 -10.011 -12.650 3.519 1.00 1.04 O ATOM 0 H GLU A 59 -9.717 -8.643 1.196 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.931 -10.352 1.917 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.347 -8.196 3.389 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.592 -9.157 4.161 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.191 -10.369 2.700 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -9.225 -10.082 4.429 1.00 0.25 H new ATOM 919 N ILE A 60 -12.458 -7.119 1.600 1.00 0.23 N ATOM 920 CA ILE A 60 -13.558 -6.125 1.531 1.00 0.27 C ATOM 921 C ILE A 60 -14.456 -6.443 0.330 1.00 0.28 C ATOM 922 O ILE A 60 -15.659 -6.554 0.455 1.00 0.33 O ATOM 923 CB ILE A 60 -12.979 -4.706 1.382 1.00 0.28 C ATOM 924 CG1 ILE A 60 -11.722 -4.541 2.252 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.026 -3.678 1.819 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.932 -5.101 3.658 1.00 0.27 C ATOM 0 H ILE A 60 -11.528 -6.758 1.388 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.143 -6.174 2.449 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.712 -4.549 0.337 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -10.882 -5.050 1.779 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.459 -3.485 2.316 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.616 -2.674 1.713 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.914 -3.775 1.194 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.295 -3.853 2.861 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -11.022 -4.966 4.243 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -12.755 -4.574 4.140 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.169 -6.163 3.595 1.00 0.27 H new ATOM 938 N LEU A 61 -13.879 -6.597 -0.833 1.00 0.25 N ATOM 939 CA LEU A 61 -14.701 -6.915 -2.035 1.00 0.30 C ATOM 940 C LEU A 61 -15.442 -8.233 -1.808 1.00 0.33 C ATOM 941 O LEU A 61 -16.592 -8.380 -2.170 1.00 0.46 O ATOM 942 CB LEU A 61 -13.802 -7.036 -3.275 1.00 0.29 C ATOM 943 CG LEU A 61 -13.243 -5.663 -3.681 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.297 -5.853 -4.874 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.389 -4.707 -4.078 1.00 1.27 C ATOM 0 H LEU A 61 -12.876 -6.516 -1.001 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.420 -6.112 -2.198 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -12.980 -7.721 -3.068 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.371 -7.461 -4.102 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.707 -5.227 -2.838 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -11.892 -4.887 -5.174 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.480 -6.516 -4.589 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -12.846 -6.291 -5.708 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -13.974 -3.740 -4.362 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -14.939 -5.128 -4.920 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.064 -4.578 -3.232 1.00 1.27 H new ATOM 957 N ALA A 62 -14.795 -9.196 -1.209 1.00 0.28 N ATOM 958 CA ALA A 62 -15.472 -10.499 -0.961 1.00 0.32 C ATOM 959 C ALA A 62 -16.758 -10.258 -0.167 1.00 0.37 C ATOM 960 O ALA A 62 -17.656 -11.076 -0.154 1.00 0.48 O ATOM 961 CB ALA A 62 -14.541 -11.412 -0.159 1.00 0.31 C ATOM 0 H ALA A 62 -13.831 -9.136 -0.882 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.714 -10.973 -1.913 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -15.035 -12.366 0.023 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.623 -11.581 -0.722 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.301 -10.940 0.794 1.00 0.31 H new