USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 348 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 36 GLN : amide:sc= -0.542 K(o=0.29,f=-0.76) USER MOD Set 1.2: A 39 LYS NZ :NH3+ 177:sc= 0.829 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 1.18 K(o=1.2,f=0) USER MOD Single : A 29 MET CE :methyl 153:sc= -0.134 (180deg=-0.9) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 34:sc= 0.14 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.212 USER MOD Single : A 49 LYS NZ :NH3+ -124:sc= 1.83 (180deg=0.588) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.00914 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.0929 K(o=-0.093,f=-0.81) USER MOD Single : A 62 GLN : amide:sc= 0.329 X(o=0.33,f=0) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.165 -6.894 -0.188 1.00 25.12 N ATOM 314 CA LEU A 22 6.328 -5.480 0.119 1.00 52.44 C ATOM 315 C LEU A 22 7.637 -5.240 0.863 1.00 0.43 C ATOM 316 O LEU A 22 8.088 -6.097 1.630 1.00 34.04 O ATOM 317 CB LEU A 22 5.174 -4.985 0.994 1.00 11.42 C ATOM 318 CG LEU A 22 3.769 -5.212 0.441 1.00 0.32 C ATOM 319 CD1 LEU A 22 2.732 -4.741 1.443 1.00 5.14 C ATOM 320 CD2 LEU A 22 3.587 -4.494 -0.884 1.00 14.52 C ATOM 0 HA LEU A 22 6.336 -4.935 -0.825 1.00 52.44 H new ATOM 0 HB2 LEU A 22 5.244 -5.475 1.965 1.00 11.42 H new ATOM 0 HB3 LEU A 22 5.307 -3.917 1.166 1.00 11.42 H new ATOM 0 HG LEU A 22 3.635 -6.280 0.269 1.00 0.32 H new ATOM 0 HD11 LEU A 22 1.734 -4.907 1.039 1.00 5.14 H new ATOM 0 HD12 LEU A 22 2.845 -5.299 2.373 1.00 5.14 H new ATOM 0 HD13 LEU A 22 2.872 -3.678 1.639 1.00 5.14 H new ATOM 0 HD21 LEU A 22 2.579 -4.671 -1.258 1.00 14.52 H new ATOM 0 HD22 LEU A 22 3.739 -3.424 -0.742 1.00 14.52 H new ATOM 0 HD23 LEU A 22 4.313 -4.871 -1.605 1.00 14.52 H new ATOM 332 N PRO A 23 8.272 -4.080 0.643 1.00 11.04 N ATOM 333 CA PRO A 23 9.447 -3.672 1.413 1.00 22.53 C ATOM 334 C PRO A 23 9.069 -3.287 2.843 1.00 21.11 C ATOM 335 O PRO A 23 7.925 -2.919 3.111 1.00 4.30 O ATOM 336 CB PRO A 23 9.973 -2.458 0.646 1.00 4.24 C ATOM 337 CG PRO A 23 8.780 -1.903 -0.053 1.00 60.31 C ATOM 338 CD PRO A 23 7.901 -3.081 -0.378 1.00 0.14 C ATOM 0 HA PRO A 23 10.183 -4.470 1.509 1.00 22.53 H new ATOM 0 HB2 PRO A 23 10.413 -1.724 1.321 1.00 4.24 H new ATOM 0 HB3 PRO A 23 10.749 -2.744 -0.063 1.00 4.24 H new ATOM 0 HG2 PRO A 23 8.255 -1.188 0.580 1.00 60.31 H new ATOM 0 HG3 PRO A 23 9.071 -1.372 -0.959 1.00 60.31 H new ATOM 0 HD2 PRO A 23 6.844 -2.821 -0.320 1.00 0.14 H new ATOM 0 HD3 PRO A 23 8.083 -3.451 -1.387 1.00 0.14 H new ATOM 346 N ALA A 24 10.029 -3.354 3.755 1.00 43.34 N ATOM 347 CA ALA A 24 9.766 -3.055 5.161 1.00 5.35 C ATOM 348 C ALA A 24 9.854 -1.555 5.436 1.00 21.24 C ATOM 349 O ALA A 24 9.911 -1.122 6.586 1.00 2.23 O ATOM 350 CB ALA A 24 10.730 -3.818 6.059 1.00 13.52 C ATOM 0 H ALA A 24 10.995 -3.612 3.550 1.00 43.34 H new ATOM 0 HA ALA A 24 8.749 -3.377 5.386 1.00 5.35 H new ATOM 0 HB1 ALA A 24 10.519 -3.583 7.102 1.00 13.52 H new ATOM 0 HB2 ALA A 24 10.608 -4.889 5.897 1.00 13.52 H new ATOM 0 HB3 ALA A 24 11.754 -3.529 5.822 1.00 13.52 H new ATOM 356 N ASN A 25 9.845 -0.764 4.373 1.00 11.33 N ATOM 357 CA ASN A 25 9.943 0.683 4.495 1.00 14.15 C ATOM 358 C ASN A 25 8.689 1.359 3.956 1.00 21.54 C ATOM 359 O ASN A 25 8.766 2.395 3.296 1.00 74.53 O ATOM 360 CB ASN A 25 11.176 1.202 3.750 1.00 62.31 C ATOM 361 CG ASN A 25 12.472 0.854 4.455 1.00 14.41 C ATOM 362 OD1 ASN A 25 13.080 -0.189 4.196 1.00 31.33 O ATOM 363 ND2 ASN A 25 12.902 1.721 5.357 1.00 74.34 N ATOM 0 H ASN A 25 9.771 -1.101 3.413 1.00 11.33 H new ATOM 0 HA ASN A 25 10.041 0.925 5.553 1.00 14.15 H new ATOM 0 HB2 ASN A 25 11.191 0.784 2.743 1.00 62.31 H new ATOM 0 HB3 ASN A 25 11.103 2.284 3.644 1.00 62.31 H new ATOM 0 HD21 ASN A 25 13.766 1.539 5.868 1.00 74.34 H new ATOM 0 HD22 ASN A 25 12.370 2.571 5.541 1.00 74.34 H new ATOM 370 N LEU A 26 7.537 0.788 4.276 1.00 52.31 N ATOM 371 CA LEU A 26 6.263 1.302 3.787 1.00 33.01 C ATOM 372 C LEU A 26 5.969 2.686 4.356 1.00 22.24 C ATOM 373 O LEU A 26 5.309 3.502 3.712 1.00 52.44 O ATOM 374 CB LEU A 26 5.126 0.341 4.144 1.00 22.42 C ATOM 375 CG LEU A 26 5.216 -1.045 3.502 1.00 61.30 C ATOM 376 CD1 LEU A 26 4.069 -1.926 3.972 1.00 53.12 C ATOM 377 CD2 LEU A 26 5.208 -0.930 1.987 1.00 23.24 C ATOM 0 H LEU A 26 7.457 -0.034 4.874 1.00 52.31 H new ATOM 0 HA LEU A 26 6.334 1.386 2.703 1.00 33.01 H new ATOM 0 HB2 LEU A 26 5.101 0.221 5.227 1.00 22.42 H new ATOM 0 HB3 LEU A 26 4.181 0.798 3.852 1.00 22.42 H new ATOM 0 HG LEU A 26 6.154 -1.506 3.810 1.00 61.30 H new ATOM 0 HD11 LEU A 26 4.149 -2.908 3.505 1.00 53.12 H new ATOM 0 HD12 LEU A 26 4.114 -2.035 5.056 1.00 53.12 H new ATOM 0 HD13 LEU A 26 3.120 -1.468 3.693 1.00 53.12 H new ATOM 0 HD21 LEU A 26 5.273 -1.925 1.546 1.00 23.24 H new ATOM 0 HD22 LEU A 26 4.285 -0.449 1.663 1.00 23.24 H new ATOM 0 HD23 LEU A 26 6.061 -0.333 1.663 1.00 23.24 H new ATOM 389 N ASP A 27 6.474 2.957 5.555 1.00 63.44 N ATOM 390 CA ASP A 27 6.237 4.245 6.200 1.00 51.22 C ATOM 391 C ASP A 27 7.168 5.315 5.635 1.00 64.00 C ATOM 392 O ASP A 27 6.869 6.508 5.695 1.00 31.34 O ATOM 393 CB ASP A 27 6.414 4.132 7.718 1.00 2.14 C ATOM 394 CG ASP A 27 6.129 5.438 8.441 1.00 24.22 C ATOM 395 OD1 ASP A 27 5.070 6.046 8.189 1.00 71.41 O ATOM 396 OD2 ASP A 27 6.965 5.871 9.260 1.00 72.23 O ATOM 0 H ASP A 27 7.045 2.309 6.097 1.00 63.44 H new ATOM 0 HA ASP A 27 5.208 4.541 5.993 1.00 51.22 H new ATOM 0 HB2 ASP A 27 5.749 3.357 8.100 1.00 2.14 H new ATOM 0 HB3 ASP A 27 7.433 3.815 7.938 1.00 2.14 H new ATOM 401 N ASP A 28 8.294 4.881 5.077 1.00 75.23 N ATOM 402 CA ASP A 28 9.249 5.802 4.459 1.00 55.20 C ATOM 403 C ASP A 28 8.800 6.185 3.057 1.00 32.51 C ATOM 404 O ASP A 28 9.233 7.201 2.510 1.00 54.14 O ATOM 405 CB ASP A 28 10.650 5.189 4.394 1.00 32.41 C ATOM 406 CG ASP A 28 11.337 5.162 5.742 1.00 55.34 C ATOM 407 OD1 ASP A 28 11.584 6.246 6.310 1.00 72.11 O ATOM 408 OD2 ASP A 28 11.640 4.058 6.240 1.00 33.33 O ATOM 0 H ASP A 28 8.569 3.900 5.039 1.00 75.23 H new ATOM 0 HA ASP A 28 9.286 6.696 5.082 1.00 55.20 H new ATOM 0 HB2 ASP A 28 10.580 4.173 4.006 1.00 32.41 H new ATOM 0 HB3 ASP A 28 11.259 5.758 3.691 1.00 32.41 H new ATOM 413 N MET A 29 7.945 5.360 2.474 1.00 45.24 N ATOM 414 CA MET A 29 7.406 5.630 1.148 1.00 63.43 C ATOM 415 C MET A 29 6.404 6.775 1.214 1.00 23.13 C ATOM 416 O MET A 29 5.780 7.010 2.251 1.00 0.41 O ATOM 417 CB MET A 29 6.739 4.378 0.570 1.00 41.23 C ATOM 418 CG MET A 29 7.692 3.211 0.377 1.00 20.24 C ATOM 419 SD MET A 29 6.867 1.710 -0.192 1.00 41.12 S ATOM 420 CE MET A 29 6.184 2.263 -1.753 1.00 20.13 C ATOM 0 H MET A 29 7.608 4.496 2.898 1.00 45.24 H new ATOM 0 HA MET A 29 8.229 5.915 0.492 1.00 63.43 H new ATOM 0 HB2 MET A 29 5.930 4.069 1.233 1.00 41.23 H new ATOM 0 HB3 MET A 29 6.287 4.628 -0.390 1.00 41.23 H new ATOM 0 HG2 MET A 29 8.460 3.492 -0.344 1.00 20.24 H new ATOM 0 HG3 MET A 29 8.200 3.005 1.319 1.00 20.24 H new ATOM 0 HE1 MET A 29 6.078 1.412 -2.426 1.00 20.13 H new ATOM 0 HE2 MET A 29 5.207 2.715 -1.583 1.00 20.13 H new ATOM 0 HE3 MET A 29 6.851 2.999 -2.202 1.00 20.13 H new ATOM 430 N LYS A 30 6.260 7.500 0.115 1.00 10.32 N ATOM 431 CA LYS A 30 5.330 8.617 0.067 1.00 61.43 C ATOM 432 C LYS A 30 3.921 8.107 -0.213 1.00 12.42 C ATOM 433 O LYS A 30 3.746 6.974 -0.667 1.00 71.34 O ATOM 434 CB LYS A 30 5.727 9.644 -1.004 1.00 33.30 C ATOM 435 CG LYS A 30 7.152 10.178 -0.885 1.00 40.12 C ATOM 436 CD LYS A 30 8.156 9.275 -1.585 1.00 22.04 C ATOM 437 CE LYS A 30 9.546 9.879 -1.586 1.00 54.43 C ATOM 438 NZ LYS A 30 10.515 9.036 -2.336 1.00 21.44 N ATOM 0 H LYS A 30 6.773 7.336 -0.751 1.00 10.32 H new ATOM 0 HA LYS A 30 5.360 9.113 1.037 1.00 61.43 H new ATOM 0 HB2 LYS A 30 5.606 9.188 -1.987 1.00 33.30 H new ATOM 0 HB3 LYS A 30 5.034 10.484 -0.955 1.00 33.30 H new ATOM 0 HG2 LYS A 30 7.202 11.178 -1.315 1.00 40.12 H new ATOM 0 HG3 LYS A 30 7.419 10.270 0.168 1.00 40.12 H new ATOM 0 HD2 LYS A 30 8.181 8.305 -1.089 1.00 22.04 H new ATOM 0 HD3 LYS A 30 7.834 9.100 -2.612 1.00 22.04 H new ATOM 0 HE2 LYS A 30 9.510 10.874 -2.031 1.00 54.43 H new ATOM 0 HE3 LYS A 30 9.890 10.001 -0.559 1.00 54.43 H new ATOM 0 HZ1 LYS A 30 11.454 9.483 -2.314 1.00 21.44 H new ATOM 0 HZ2 LYS A 30 10.569 8.095 -1.897 1.00 21.44 H new ATOM 0 HZ3 LYS A 30 10.201 8.940 -3.323 1.00 21.44 H new ATOM 452 N VAL A 31 2.925 8.945 0.050 1.00 43.02 N ATOM 453 CA VAL A 31 1.526 8.582 -0.174 1.00 45.41 C ATOM 454 C VAL A 31 1.299 8.133 -1.619 1.00 41.54 C ATOM 455 O VAL A 31 0.658 7.109 -1.870 1.00 1.11 O ATOM 456 CB VAL A 31 0.580 9.760 0.152 1.00 51.11 C ATOM 457 CG1 VAL A 31 -0.871 9.381 -0.105 1.00 74.45 C ATOM 458 CG2 VAL A 31 0.769 10.216 1.592 1.00 53.32 C ATOM 0 H VAL A 31 3.059 9.886 0.421 1.00 43.02 H new ATOM 0 HA VAL A 31 1.299 7.753 0.497 1.00 45.41 H new ATOM 0 HB VAL A 31 0.833 10.590 -0.508 1.00 51.11 H new ATOM 0 HG11 VAL A 31 -1.516 10.227 0.132 1.00 74.45 H new ATOM 0 HG12 VAL A 31 -0.997 9.112 -1.154 1.00 74.45 H new ATOM 0 HG13 VAL A 31 -1.142 8.532 0.522 1.00 74.45 H new ATOM 0 HG21 VAL A 31 0.094 11.046 1.802 1.00 53.32 H new ATOM 0 HG22 VAL A 31 0.549 9.389 2.267 1.00 53.32 H new ATOM 0 HG23 VAL A 31 1.799 10.540 1.739 1.00 53.32 H new ATOM 468 N ALA A 32 1.847 8.890 -2.563 1.00 43.43 N ATOM 469 CA ALA A 32 1.712 8.564 -3.977 1.00 42.03 C ATOM 470 C ALA A 32 2.385 7.235 -4.304 1.00 63.32 C ATOM 471 O ALA A 32 1.876 6.458 -5.115 1.00 33.34 O ATOM 472 CB ALA A 32 2.285 9.677 -4.839 1.00 15.30 C ATOM 0 H ALA A 32 2.389 9.733 -2.374 1.00 43.43 H new ATOM 0 HA ALA A 32 0.649 8.465 -4.197 1.00 42.03 H new ATOM 0 HB1 ALA A 32 2.175 9.415 -5.891 1.00 15.30 H new ATOM 0 HB2 ALA A 32 1.750 10.605 -4.638 1.00 15.30 H new ATOM 0 HB3 ALA A 32 3.342 9.810 -4.607 1.00 15.30 H new ATOM 478 N GLU A 33 3.516 6.969 -3.655 1.00 42.33 N ATOM 479 CA GLU A 33 4.269 5.739 -3.896 1.00 52.42 C ATOM 480 C GLU A 33 3.476 4.529 -3.417 1.00 22.21 C ATOM 481 O GLU A 33 3.484 3.475 -4.054 1.00 31.53 O ATOM 482 CB GLU A 33 5.626 5.785 -3.188 1.00 40.33 C ATOM 483 CG GLU A 33 6.452 7.019 -3.515 1.00 72.33 C ATOM 484 CD GLU A 33 6.739 7.169 -4.994 1.00 71.33 C ATOM 485 OE1 GLU A 33 5.877 7.705 -5.715 1.00 23.51 O ATOM 486 OE2 GLU A 33 7.836 6.765 -5.436 1.00 25.40 O ATOM 0 H GLU A 33 3.932 7.588 -2.959 1.00 42.33 H new ATOM 0 HA GLU A 33 4.439 5.651 -4.969 1.00 52.42 H new ATOM 0 HB2 GLU A 33 5.464 5.744 -2.111 1.00 40.33 H new ATOM 0 HB3 GLU A 33 6.196 4.896 -3.459 1.00 40.33 H new ATOM 0 HG2 GLU A 33 5.925 7.905 -3.162 1.00 72.33 H new ATOM 0 HG3 GLU A 33 7.395 6.972 -2.971 1.00 72.33 H new ATOM 493 N LEU A 34 2.787 4.692 -2.295 1.00 43.05 N ATOM 494 CA LEU A 34 1.943 3.635 -1.751 1.00 74.32 C ATOM 495 C LEU A 34 0.806 3.319 -2.713 1.00 13.31 C ATOM 496 O LEU A 34 0.470 2.156 -2.937 1.00 41.42 O ATOM 497 CB LEU A 34 1.380 4.054 -0.394 1.00 4.23 C ATOM 498 CG LEU A 34 2.428 4.333 0.683 1.00 63.10 C ATOM 499 CD1 LEU A 34 1.767 4.892 1.931 1.00 54.34 C ATOM 500 CD2 LEU A 34 3.206 3.065 1.013 1.00 5.20 C ATOM 0 H LEU A 34 2.796 5.549 -1.742 1.00 43.05 H new ATOM 0 HA LEU A 34 2.550 2.739 -1.619 1.00 74.32 H new ATOM 0 HB2 LEU A 34 0.774 4.950 -0.530 1.00 4.23 H new ATOM 0 HB3 LEU A 34 0.714 3.269 -0.036 1.00 4.23 H new ATOM 0 HG LEU A 34 3.128 5.075 0.300 1.00 63.10 H new ATOM 0 HD11 LEU A 34 2.526 5.086 2.689 1.00 54.34 H new ATOM 0 HD12 LEU A 34 1.254 5.822 1.686 1.00 54.34 H new ATOM 0 HD13 LEU A 34 1.046 4.170 2.315 1.00 54.34 H new ATOM 0 HD21 LEU A 34 3.948 3.283 1.782 1.00 5.20 H new ATOM 0 HD22 LEU A 34 2.519 2.301 1.378 1.00 5.20 H new ATOM 0 HD23 LEU A 34 3.709 2.703 0.116 1.00 5.20 H new ATOM 512 N LYS A 35 0.231 4.366 -3.300 1.00 51.54 N ATOM 513 CA LYS A 35 -0.836 4.203 -4.277 1.00 53.43 C ATOM 514 C LYS A 35 -0.331 3.457 -5.506 1.00 60.35 C ATOM 515 O LYS A 35 -1.082 2.725 -6.149 1.00 74.24 O ATOM 516 CB LYS A 35 -1.418 5.557 -4.688 1.00 32.31 C ATOM 517 CG LYS A 35 -2.121 6.287 -3.559 1.00 61.23 C ATOM 518 CD LYS A 35 -2.791 7.559 -4.049 1.00 74.35 C ATOM 519 CE LYS A 35 -3.474 8.301 -2.912 1.00 54.23 C ATOM 520 NZ LYS A 35 -4.229 9.486 -3.395 1.00 30.41 N ATOM 0 H LYS A 35 0.488 5.335 -3.114 1.00 51.54 H new ATOM 0 HA LYS A 35 -1.627 3.616 -3.810 1.00 53.43 H new ATOM 0 HB2 LYS A 35 -0.615 6.186 -5.071 1.00 32.31 H new ATOM 0 HB3 LYS A 35 -2.123 5.406 -5.506 1.00 32.31 H new ATOM 0 HG2 LYS A 35 -2.867 5.632 -3.110 1.00 61.23 H new ATOM 0 HG3 LYS A 35 -1.401 6.532 -2.779 1.00 61.23 H new ATOM 0 HD2 LYS A 35 -2.048 8.207 -4.514 1.00 74.35 H new ATOM 0 HD3 LYS A 35 -3.524 7.313 -4.817 1.00 74.35 H new ATOM 0 HE2 LYS A 35 -4.154 7.624 -2.394 1.00 54.23 H new ATOM 0 HE3 LYS A 35 -2.726 8.619 -2.186 1.00 54.23 H new ATOM 0 HZ1 LYS A 35 -4.679 9.963 -2.588 1.00 30.41 H new ATOM 0 HZ2 LYS A 35 -3.577 10.145 -3.867 1.00 30.41 H new ATOM 0 HZ3 LYS A 35 -4.960 9.181 -4.069 1.00 30.41 H new ATOM 534 N GLN A 36 0.947 3.640 -5.825 1.00 2.42 N ATOM 535 CA GLN A 36 1.564 2.931 -6.942 1.00 52.11 C ATOM 536 C GLN A 36 1.586 1.433 -6.673 1.00 1.54 C ATOM 537 O GLN A 36 1.231 0.636 -7.537 1.00 71.23 O ATOM 538 CB GLN A 36 2.985 3.447 -7.191 1.00 53.44 C ATOM 539 CG GLN A 36 3.023 4.878 -7.697 1.00 62.34 C ATOM 540 CD GLN A 36 2.476 5.027 -9.106 1.00 24.33 C ATOM 541 OE1 GLN A 36 1.864 6.039 -9.441 1.00 25.35 O ATOM 542 NE2 GLN A 36 2.714 4.037 -9.954 1.00 30.33 N ATOM 0 H GLN A 36 1.574 4.272 -5.327 1.00 2.42 H new ATOM 0 HA GLN A 36 0.968 3.116 -7.836 1.00 52.11 H new ATOM 0 HB2 GLN A 36 3.556 3.381 -6.265 1.00 53.44 H new ATOM 0 HB3 GLN A 36 3.478 2.799 -7.916 1.00 53.44 H new ATOM 0 HG2 GLN A 36 2.448 5.511 -7.022 1.00 62.34 H new ATOM 0 HG3 GLN A 36 4.051 5.238 -7.673 1.00 62.34 H new ATOM 0 HE21 GLN A 36 3.225 3.211 -9.643 1.00 30.33 H new ATOM 0 HE22 GLN A 36 2.386 4.101 -10.918 1.00 30.33 H new ATOM 551 N GLU A 37 1.975 1.056 -5.463 1.00 44.42 N ATOM 552 CA GLU A 37 2.011 -0.350 -5.078 1.00 61.55 C ATOM 553 C GLU A 37 0.605 -0.948 -5.056 1.00 10.33 C ATOM 554 O GLU A 37 0.419 -2.136 -5.333 1.00 73.51 O ATOM 555 CB GLU A 37 2.693 -0.513 -3.714 1.00 45.40 C ATOM 556 CG GLU A 37 4.208 -0.362 -3.769 1.00 61.43 C ATOM 557 CD GLU A 37 4.874 -1.478 -4.555 1.00 44.15 C ATOM 558 OE1 GLU A 37 4.607 -1.606 -5.766 1.00 53.13 O ATOM 559 OE2 GLU A 37 5.639 -2.262 -3.960 1.00 20.31 O ATOM 0 H GLU A 37 2.270 1.702 -4.731 1.00 44.42 H new ATOM 0 HA GLU A 37 2.593 -0.893 -5.823 1.00 61.55 H new ATOM 0 HB2 GLU A 37 2.287 0.226 -3.023 1.00 45.40 H new ATOM 0 HB3 GLU A 37 2.448 -1.495 -3.310 1.00 45.40 H new ATOM 0 HG2 GLU A 37 4.458 0.597 -4.222 1.00 61.43 H new ATOM 0 HG3 GLU A 37 4.606 -0.349 -2.754 1.00 61.43 H new ATOM 566 N LEU A 38 -0.379 -0.116 -4.741 1.00 52.03 N ATOM 567 CA LEU A 38 -1.776 -0.536 -4.748 1.00 55.45 C ATOM 568 C LEU A 38 -2.274 -0.763 -6.175 1.00 54.23 C ATOM 569 O LEU A 38 -2.733 -1.856 -6.511 1.00 24.41 O ATOM 570 CB LEU A 38 -2.654 0.512 -4.058 1.00 73.42 C ATOM 571 CG LEU A 38 -2.435 0.674 -2.552 1.00 22.35 C ATOM 572 CD1 LEU A 38 -3.162 1.909 -2.049 1.00 4.31 C ATOM 573 CD2 LEU A 38 -2.910 -0.563 -1.798 1.00 70.24 C ATOM 0 H LEU A 38 -0.235 0.858 -4.476 1.00 52.03 H new ATOM 0 HA LEU A 38 -1.843 -1.477 -4.202 1.00 55.45 H new ATOM 0 HB2 LEU A 38 -2.482 1.476 -4.537 1.00 73.42 H new ATOM 0 HB3 LEU A 38 -3.699 0.253 -4.229 1.00 73.42 H new ATOM 0 HG LEU A 38 -1.367 0.793 -2.371 1.00 22.35 H new ATOM 0 HD11 LEU A 38 -3.000 2.015 -0.976 1.00 4.31 H new ATOM 0 HD12 LEU A 38 -2.779 2.791 -2.563 1.00 4.31 H new ATOM 0 HD13 LEU A 38 -4.229 1.809 -2.246 1.00 4.31 H new ATOM 0 HD21 LEU A 38 -2.744 -0.424 -0.730 1.00 70.24 H new ATOM 0 HD22 LEU A 38 -3.973 -0.716 -1.983 1.00 70.24 H new ATOM 0 HD23 LEU A 38 -2.353 -1.435 -2.141 1.00 70.24 H new ATOM 585 N LYS A 39 -2.153 0.264 -7.015 1.00 32.20 N ATOM 586 CA LYS A 39 -2.702 0.229 -8.372 1.00 10.22 C ATOM 587 C LYS A 39 -2.086 -0.897 -9.205 1.00 52.14 C ATOM 588 O LYS A 39 -2.722 -1.414 -10.121 1.00 13.41 O ATOM 589 CB LYS A 39 -2.494 1.583 -9.071 1.00 73.21 C ATOM 590 CG LYS A 39 -1.030 1.954 -9.281 1.00 52.22 C ATOM 591 CD LYS A 39 -0.866 3.341 -9.891 1.00 12.24 C ATOM 592 CE LYS A 39 -1.401 4.432 -8.973 1.00 3.31 C ATOM 593 NZ LYS A 39 -1.063 5.794 -9.469 1.00 34.13 N ATOM 0 H LYS A 39 -1.677 1.135 -6.779 1.00 32.20 H new ATOM 0 HA LYS A 39 -3.771 0.032 -8.287 1.00 10.22 H new ATOM 0 HB2 LYS A 39 -2.995 1.561 -10.039 1.00 73.21 H new ATOM 0 HB3 LYS A 39 -2.975 2.363 -8.480 1.00 73.21 H new ATOM 0 HG2 LYS A 39 -0.507 1.916 -8.325 1.00 52.22 H new ATOM 0 HG3 LYS A 39 -0.560 1.216 -9.931 1.00 52.22 H new ATOM 0 HD2 LYS A 39 0.188 3.525 -10.097 1.00 12.24 H new ATOM 0 HD3 LYS A 39 -1.389 3.382 -10.846 1.00 12.24 H new ATOM 0 HE2 LYS A 39 -2.483 4.336 -8.888 1.00 3.31 H new ATOM 0 HE3 LYS A 39 -0.989 4.298 -7.973 1.00 3.31 H new ATOM 0 HZ1 LYS A 39 -1.489 6.507 -8.843 1.00 34.13 H new ATOM 0 HZ2 LYS A 39 -0.030 5.914 -9.478 1.00 34.13 H new ATOM 0 HZ3 LYS A 39 -1.434 5.914 -10.433 1.00 34.13 H new ATOM 607 N LEU A 40 -0.863 -1.285 -8.869 1.00 61.21 N ATOM 608 CA LEU A 40 -0.162 -2.325 -9.611 1.00 2.52 C ATOM 609 C LEU A 40 -0.564 -3.723 -9.138 1.00 23.43 C ATOM 610 O LEU A 40 -0.340 -4.712 -9.833 1.00 11.20 O ATOM 611 CB LEU A 40 1.350 -2.133 -9.481 1.00 74.04 C ATOM 612 CG LEU A 40 1.892 -0.830 -10.074 1.00 62.42 C ATOM 613 CD1 LEU A 40 3.381 -0.697 -9.800 1.00 1.52 C ATOM 614 CD2 LEU A 40 1.621 -0.770 -11.569 1.00 13.11 C ATOM 0 H LEU A 40 -0.336 -0.895 -8.088 1.00 61.21 H new ATOM 0 HA LEU A 40 -0.446 -2.238 -10.660 1.00 2.52 H new ATOM 0 HB2 LEU A 40 1.616 -2.172 -8.425 1.00 74.04 H new ATOM 0 HB3 LEU A 40 1.850 -2.971 -9.967 1.00 74.04 H new ATOM 0 HG LEU A 40 1.377 0.003 -9.596 1.00 62.42 H new ATOM 0 HD11 LEU A 40 3.748 0.235 -10.229 1.00 1.52 H new ATOM 0 HD12 LEU A 40 3.554 -0.694 -8.724 1.00 1.52 H new ATOM 0 HD13 LEU A 40 3.910 -1.537 -10.250 1.00 1.52 H new ATOM 0 HD21 LEU A 40 2.013 0.163 -11.973 1.00 13.11 H new ATOM 0 HD22 LEU A 40 2.108 -1.612 -12.061 1.00 13.11 H new ATOM 0 HD23 LEU A 40 0.547 -0.819 -11.746 1.00 13.11 H new ATOM 626 N ARG A 41 -1.173 -3.802 -7.959 1.00 72.10 N ATOM 627 CA ARG A 41 -1.591 -5.085 -7.401 1.00 23.24 C ATOM 628 C ARG A 41 -3.111 -5.209 -7.392 1.00 13.15 C ATOM 629 O ARG A 41 -3.668 -6.013 -6.642 1.00 43.03 O ATOM 630 CB ARG A 41 -1.053 -5.255 -5.977 1.00 42.34 C ATOM 631 CG ARG A 41 0.454 -5.455 -5.894 1.00 10.13 C ATOM 632 CD ARG A 41 0.910 -5.567 -4.444 1.00 62.14 C ATOM 633 NE ARG A 41 2.361 -5.713 -4.307 1.00 61.51 N ATOM 634 CZ ARG A 41 3.228 -4.716 -4.494 1.00 14.44 C ATOM 635 NH1 ARG A 41 2.816 -3.570 -5.015 1.00 10.33 N ATOM 636 NH2 ARG A 41 4.511 -4.873 -4.188 1.00 34.01 N ATOM 0 H ARG A 41 -1.388 -2.996 -7.372 1.00 72.10 H new ATOM 0 HA ARG A 41 -1.180 -5.871 -8.035 1.00 23.24 H new ATOM 0 HB2 ARG A 41 -1.323 -4.376 -5.392 1.00 42.34 H new ATOM 0 HB3 ARG A 41 -1.547 -6.110 -5.515 1.00 42.34 H new ATOM 0 HG2 ARG A 41 0.736 -6.356 -6.438 1.00 10.13 H new ATOM 0 HG3 ARG A 41 0.963 -4.620 -6.376 1.00 10.13 H new ATOM 0 HD2 ARG A 41 0.587 -4.680 -3.898 1.00 62.14 H new ATOM 0 HD3 ARG A 41 0.419 -6.423 -3.980 1.00 62.14 H new ATOM 0 HE ARG A 41 2.730 -6.630 -4.054 1.00 61.51 H new ATOM 0 HH11 ARG A 41 1.836 -3.450 -5.273 1.00 10.33 H new ATOM 0 HH12 ARG A 41 3.478 -2.808 -5.158 1.00 10.33 H new ATOM 0 HH21 ARG A 41 4.840 -5.760 -3.807 1.00 34.01 H new ATOM 0 HH22 ARG A 41 5.168 -4.106 -4.334 1.00 34.01 H new ATOM 650 N SER A 42 -3.767 -4.409 -8.231 1.00 60.12 N ATOM 651 CA SER A 42 -5.229 -4.427 -8.360 1.00 32.35 C ATOM 652 C SER A 42 -5.913 -3.966 -7.070 1.00 63.45 C ATOM 653 O SER A 42 -7.051 -4.347 -6.779 1.00 63.15 O ATOM 654 CB SER A 42 -5.718 -5.831 -8.742 1.00 4.32 C ATOM 655 OG SER A 42 -5.126 -6.271 -9.955 1.00 12.30 O ATOM 0 H SER A 42 -3.306 -3.732 -8.839 1.00 60.12 H new ATOM 0 HA SER A 42 -5.497 -3.728 -9.152 1.00 32.35 H new ATOM 0 HB2 SER A 42 -5.478 -6.532 -7.943 1.00 4.32 H new ATOM 0 HB3 SER A 42 -6.803 -5.825 -8.846 1.00 4.32 H new ATOM 0 HG SER A 42 -5.454 -7.168 -10.173 1.00 12.30 H new ATOM 661 N LEU A 43 -5.224 -3.119 -6.320 1.00 34.32 N ATOM 662 CA LEU A 43 -5.742 -2.590 -5.065 1.00 72.34 C ATOM 663 C LEU A 43 -6.247 -1.162 -5.252 1.00 63.44 C ATOM 664 O LEU A 43 -5.658 -0.385 -6.006 1.00 35.45 O ATOM 665 CB LEU A 43 -4.646 -2.623 -3.996 1.00 52.24 C ATOM 666 CG LEU A 43 -4.250 -4.016 -3.510 1.00 14.32 C ATOM 667 CD1 LEU A 43 -2.900 -3.967 -2.812 1.00 12.40 C ATOM 668 CD2 LEU A 43 -5.311 -4.557 -2.569 1.00 5.53 C ATOM 0 H LEU A 43 -4.293 -2.779 -6.562 1.00 34.32 H new ATOM 0 HA LEU A 43 -6.577 -3.212 -4.743 1.00 72.34 H new ATOM 0 HB2 LEU A 43 -3.759 -2.129 -4.393 1.00 52.24 H new ATOM 0 HB3 LEU A 43 -4.980 -2.038 -3.139 1.00 52.24 H new ATOM 0 HG LEU A 43 -4.170 -4.681 -4.370 1.00 14.32 H new ATOM 0 HD11 LEU A 43 -2.630 -4.966 -2.471 1.00 12.40 H new ATOM 0 HD12 LEU A 43 -2.143 -3.605 -3.508 1.00 12.40 H new ATOM 0 HD13 LEU A 43 -2.957 -3.295 -1.956 1.00 12.40 H new ATOM 0 HD21 LEU A 43 -5.021 -5.551 -2.227 1.00 5.53 H new ATOM 0 HD22 LEU A 43 -5.410 -3.892 -1.711 1.00 5.53 H new ATOM 0 HD23 LEU A 43 -6.265 -4.617 -3.093 1.00 5.53 H new ATOM 680 N PRO A 44 -7.365 -0.810 -4.598 1.00 51.43 N ATOM 681 CA PRO A 44 -7.905 0.553 -4.621 1.00 24.51 C ATOM 682 C PRO A 44 -6.951 1.549 -3.969 1.00 71.11 C ATOM 683 O PRO A 44 -6.360 1.267 -2.927 1.00 63.32 O ATOM 684 CB PRO A 44 -9.203 0.451 -3.811 1.00 24.25 C ATOM 685 CG PRO A 44 -9.523 -1.003 -3.770 1.00 74.11 C ATOM 686 CD PRO A 44 -8.202 -1.712 -3.798 1.00 60.44 C ATOM 0 HA PRO A 44 -8.059 0.912 -5.638 1.00 24.51 H new ATOM 0 HB2 PRO A 44 -9.073 0.854 -2.807 1.00 24.25 H new ATOM 0 HB3 PRO A 44 -10.006 1.018 -4.281 1.00 24.25 H new ATOM 0 HG2 PRO A 44 -10.083 -1.255 -2.870 1.00 74.11 H new ATOM 0 HG3 PRO A 44 -10.140 -1.292 -4.621 1.00 74.11 H new ATOM 0 HD2 PRO A 44 -7.799 -1.855 -2.796 1.00 60.44 H new ATOM 0 HD3 PRO A 44 -8.282 -2.699 -4.253 1.00 60.44 H new ATOM 694 N VAL A 45 -6.819 2.715 -4.583 1.00 54.31 N ATOM 695 CA VAL A 45 -5.882 3.729 -4.113 1.00 51.43 C ATOM 696 C VAL A 45 -6.586 4.785 -3.262 1.00 52.22 C ATOM 697 O VAL A 45 -6.052 5.869 -3.034 1.00 32.41 O ATOM 698 CB VAL A 45 -5.175 4.425 -5.298 1.00 50.22 C ATOM 699 CG1 VAL A 45 -4.354 3.423 -6.091 1.00 43.24 C ATOM 700 CG2 VAL A 45 -6.185 5.126 -6.200 1.00 44.22 C ATOM 0 H VAL A 45 -7.350 2.985 -5.411 1.00 54.31 H new ATOM 0 HA VAL A 45 -5.140 3.216 -3.501 1.00 51.43 H new ATOM 0 HB VAL A 45 -4.501 5.181 -4.895 1.00 50.22 H new ATOM 0 HG11 VAL A 45 -3.863 3.931 -6.921 1.00 43.24 H new ATOM 0 HG12 VAL A 45 -3.600 2.976 -5.443 1.00 43.24 H new ATOM 0 HG13 VAL A 45 -5.008 2.642 -6.479 1.00 43.24 H new ATOM 0 HG21 VAL A 45 -5.662 5.608 -7.026 1.00 44.22 H new ATOM 0 HG22 VAL A 45 -6.890 4.394 -6.594 1.00 44.22 H new ATOM 0 HG23 VAL A 45 -6.726 5.878 -5.625 1.00 44.22 H new ATOM 710 N SER A 46 -7.779 4.458 -2.793 1.00 60.02 N ATOM 711 CA SER A 46 -8.577 5.388 -2.011 1.00 52.04 C ATOM 712 C SER A 46 -8.268 5.267 -0.519 1.00 73.31 C ATOM 713 O SER A 46 -8.408 4.191 0.068 1.00 30.11 O ATOM 714 CB SER A 46 -10.058 5.123 -2.269 1.00 73.41 C ATOM 715 OG SER A 46 -10.347 3.739 -2.143 1.00 11.32 O ATOM 0 H SER A 46 -8.218 3.550 -2.942 1.00 60.02 H new ATOM 0 HA SER A 46 -8.328 6.404 -2.317 1.00 52.04 H new ATOM 0 HB2 SER A 46 -10.663 5.692 -1.563 1.00 73.41 H new ATOM 0 HB3 SER A 46 -10.326 5.467 -3.268 1.00 73.41 H new ATOM 0 HG SER A 46 -9.779 3.348 -1.447 1.00 11.32 H new ATOM 721 N GLY A 47 -7.847 6.371 0.083 1.00 3.13 N ATOM 722 CA GLY A 47 -7.578 6.384 1.506 1.00 3.30 C ATOM 723 C GLY A 47 -6.371 7.223 1.864 1.00 4.22 C ATOM 724 O GLY A 47 -5.658 7.709 0.984 1.00 63.42 O ATOM 0 H GLY A 47 -7.687 7.260 -0.391 1.00 3.13 H new ATOM 0 HA2 GLY A 47 -8.451 6.768 2.033 1.00 3.30 H new ATOM 0 HA3 GLY A 47 -7.421 5.362 1.851 1.00 3.30 H new ATOM 728 N THR A 48 -6.149 7.403 3.157 1.00 15.41 N ATOM 729 CA THR A 48 -4.985 8.125 3.645 1.00 63.13 C ATOM 730 C THR A 48 -3.756 7.220 3.637 1.00 34.12 C ATOM 731 O THR A 48 -3.863 6.034 3.321 1.00 53.04 O ATOM 732 CB THR A 48 -5.232 8.659 5.068 1.00 72.32 C ATOM 733 OG1 THR A 48 -5.748 7.610 5.896 1.00 74.03 O ATOM 734 CG2 THR A 48 -6.210 9.825 5.048 1.00 72.15 C ATOM 0 H THR A 48 -6.765 7.056 3.892 1.00 15.41 H new ATOM 0 HA THR A 48 -4.808 8.971 2.981 1.00 63.13 H new ATOM 0 HB THR A 48 -4.283 9.011 5.473 1.00 72.32 H new ATOM 0 HG1 THR A 48 -5.902 7.953 6.801 1.00 74.03 H new ATOM 0 HG21 THR A 48 -6.368 10.185 6.065 1.00 72.15 H new ATOM 0 HG22 THR A 48 -5.803 10.631 4.437 1.00 72.15 H new ATOM 0 HG23 THR A 48 -7.160 9.496 4.628 1.00 72.15 H new ATOM 742 N LYS A 49 -2.599 7.771 3.999 1.00 4.10 N ATOM 743 CA LYS A 49 -1.346 7.020 3.964 1.00 71.32 C ATOM 744 C LYS A 49 -1.448 5.725 4.767 1.00 71.32 C ATOM 745 O LYS A 49 -1.132 4.649 4.259 1.00 32.41 O ATOM 746 CB LYS A 49 -0.193 7.870 4.501 1.00 3.35 C ATOM 747 CG LYS A 49 1.105 7.095 4.634 1.00 32.15 C ATOM 748 CD LYS A 49 2.199 7.926 5.272 1.00 62.22 C ATOM 749 CE LYS A 49 3.393 7.062 5.639 1.00 3.14 C ATOM 750 NZ LYS A 49 4.469 7.841 6.301 1.00 44.13 N ATOM 0 H LYS A 49 -2.503 8.735 4.320 1.00 4.10 H new ATOM 0 HA LYS A 49 -1.149 6.764 2.923 1.00 71.32 H new ATOM 0 HB2 LYS A 49 -0.036 8.720 3.837 1.00 3.35 H new ATOM 0 HB3 LYS A 49 -0.470 8.274 5.475 1.00 3.35 H new ATOM 0 HG2 LYS A 49 0.933 6.200 5.233 1.00 32.15 H new ATOM 0 HG3 LYS A 49 1.431 6.762 3.649 1.00 32.15 H new ATOM 0 HD2 LYS A 49 2.512 8.712 4.585 1.00 62.22 H new ATOM 0 HD3 LYS A 49 1.813 8.418 6.165 1.00 62.22 H new ATOM 0 HE2 LYS A 49 3.068 6.260 6.301 1.00 3.14 H new ATOM 0 HE3 LYS A 49 3.789 6.592 4.739 1.00 3.14 H new ATOM 0 HZ1 LYS A 49 5.358 7.722 5.774 1.00 44.13 H new ATOM 0 HZ2 LYS A 49 4.208 8.848 6.318 1.00 44.13 H new ATOM 0 HZ3 LYS A 49 4.596 7.499 7.275 1.00 44.13 H new ATOM 764 N THR A 50 -1.895 5.834 6.014 1.00 32.52 N ATOM 765 CA THR A 50 -2.027 4.676 6.886 1.00 45.54 C ATOM 766 C THR A 50 -2.976 3.643 6.278 1.00 15.32 C ATOM 767 O THR A 50 -2.722 2.441 6.336 1.00 60.12 O ATOM 768 CB THR A 50 -2.542 5.094 8.272 1.00 74.30 C ATOM 769 OG1 THR A 50 -1.882 6.300 8.685 1.00 5.34 O ATOM 770 CG2 THR A 50 -2.280 3.998 9.297 1.00 62.33 C ATOM 0 H THR A 50 -2.172 6.717 6.443 1.00 32.52 H new ATOM 0 HA THR A 50 -1.039 4.228 6.994 1.00 45.54 H new ATOM 0 HB THR A 50 -3.617 5.262 8.207 1.00 74.30 H new ATOM 0 HG1 THR A 50 -2.212 6.567 9.568 1.00 5.34 H new ATOM 0 HG21 THR A 50 -2.652 4.314 10.271 1.00 62.33 H new ATOM 0 HG22 THR A 50 -2.791 3.085 8.992 1.00 62.33 H new ATOM 0 HG23 THR A 50 -1.208 3.809 9.362 1.00 62.33 H new ATOM 778 N GLU A 51 -4.053 4.129 5.666 1.00 54.52 N ATOM 779 CA GLU A 51 -5.029 3.263 5.017 1.00 62.30 C ATOM 780 C GLU A 51 -4.395 2.499 3.860 1.00 73.03 C ATOM 781 O GLU A 51 -4.668 1.315 3.659 1.00 43.14 O ATOM 782 CB GLU A 51 -6.210 4.090 4.504 1.00 3.10 C ATOM 783 CG GLU A 51 -7.046 4.707 5.608 1.00 51.12 C ATOM 784 CD GLU A 51 -7.741 3.665 6.452 1.00 61.43 C ATOM 785 OE1 GLU A 51 -8.714 3.052 5.960 1.00 20.01 O ATOM 786 OE2 GLU A 51 -7.321 3.446 7.608 1.00 43.30 O ATOM 0 H GLU A 51 -4.271 5.124 5.607 1.00 54.52 H new ATOM 0 HA GLU A 51 -5.386 2.543 5.754 1.00 62.30 H new ATOM 0 HB2 GLU A 51 -5.834 4.884 3.859 1.00 3.10 H new ATOM 0 HB3 GLU A 51 -6.848 3.455 3.889 1.00 3.10 H new ATOM 0 HG2 GLU A 51 -6.408 5.320 6.244 1.00 51.12 H new ATOM 0 HG3 GLU A 51 -7.790 5.371 5.169 1.00 51.12 H new ATOM 793 N LEU A 52 -3.545 3.184 3.106 1.00 25.35 N ATOM 794 CA LEU A 52 -2.853 2.573 1.979 1.00 23.24 C ATOM 795 C LEU A 52 -1.908 1.484 2.474 1.00 24.24 C ATOM 796 O LEU A 52 -1.876 0.378 1.932 1.00 4.53 O ATOM 797 CB LEU A 52 -2.069 3.631 1.193 1.00 63.34 C ATOM 798 CG LEU A 52 -2.863 4.879 0.787 1.00 62.41 C ATOM 799 CD1 LEU A 52 -1.981 5.838 0.004 1.00 22.41 C ATOM 800 CD2 LEU A 52 -4.101 4.505 -0.018 1.00 2.25 C ATOM 0 H LEU A 52 -3.318 4.167 3.256 1.00 25.35 H new ATOM 0 HA LEU A 52 -3.595 2.127 1.317 1.00 23.24 H new ATOM 0 HB2 LEU A 52 -1.215 3.945 1.793 1.00 63.34 H new ATOM 0 HB3 LEU A 52 -1.671 3.166 0.291 1.00 63.34 H new ATOM 0 HG LEU A 52 -3.196 5.379 1.696 1.00 62.41 H new ATOM 0 HD11 LEU A 52 -2.560 6.718 -0.276 1.00 22.41 H new ATOM 0 HD12 LEU A 52 -1.136 6.141 0.621 1.00 22.41 H new ATOM 0 HD13 LEU A 52 -1.614 5.343 -0.895 1.00 22.41 H new ATOM 0 HD21 LEU A 52 -4.644 5.410 -0.292 1.00 2.25 H new ATOM 0 HD22 LEU A 52 -3.801 3.974 -0.922 1.00 2.25 H new ATOM 0 HD23 LEU A 52 -4.745 3.863 0.583 1.00 2.25 H new ATOM 812 N ILE A 53 -1.154 1.803 3.523 1.00 52.13 N ATOM 813 CA ILE A 53 -0.222 0.853 4.123 1.00 71.31 C ATOM 814 C ILE A 53 -0.966 -0.380 4.639 1.00 33.22 C ATOM 815 O ILE A 53 -0.570 -1.515 4.369 1.00 13.34 O ATOM 816 CB ILE A 53 0.568 1.495 5.287 1.00 21.52 C ATOM 817 CG1 ILE A 53 1.338 2.725 4.795 1.00 72.42 C ATOM 818 CG2 ILE A 53 1.521 0.483 5.911 1.00 41.12 C ATOM 819 CD1 ILE A 53 2.077 3.461 5.894 1.00 5.22 C ATOM 0 H ILE A 53 -1.171 2.716 3.977 1.00 52.13 H new ATOM 0 HA ILE A 53 0.481 0.555 3.345 1.00 71.31 H new ATOM 0 HB ILE A 53 -0.142 1.813 6.051 1.00 21.52 H new ATOM 0 HG12 ILE A 53 2.053 2.414 4.034 1.00 72.42 H new ATOM 0 HG13 ILE A 53 0.640 3.412 4.316 1.00 72.42 H new ATOM 0 HG21 ILE A 53 2.068 0.954 6.728 1.00 41.12 H new ATOM 0 HG22 ILE A 53 0.952 -0.364 6.295 1.00 41.12 H new ATOM 0 HG23 ILE A 53 2.226 0.134 5.157 1.00 41.12 H new ATOM 0 HD11 ILE A 53 2.598 4.319 5.470 1.00 5.22 H new ATOM 0 HD12 ILE A 53 1.365 3.803 6.645 1.00 5.22 H new ATOM 0 HD13 ILE A 53 2.800 2.790 6.358 1.00 5.22 H new ATOM 831 N GLU A 54 -2.053 -0.146 5.367 1.00 44.45 N ATOM 832 CA GLU A 54 -2.869 -1.227 5.912 1.00 1.11 C ATOM 833 C GLU A 54 -3.449 -2.102 4.805 1.00 20.43 C ATOM 834 O GLU A 54 -3.490 -3.326 4.927 1.00 43.23 O ATOM 835 CB GLU A 54 -3.997 -0.654 6.771 1.00 0.51 C ATOM 836 CG GLU A 54 -3.534 -0.177 8.138 1.00 71.35 C ATOM 837 CD GLU A 54 -3.337 -1.320 9.114 1.00 10.21 C ATOM 838 OE1 GLU A 54 -2.307 -2.020 9.030 1.00 70.22 O ATOM 839 OE2 GLU A 54 -4.225 -1.529 9.968 1.00 50.53 O ATOM 0 H GLU A 54 -2.391 0.789 5.595 1.00 44.45 H new ATOM 0 HA GLU A 54 -2.225 -1.851 6.531 1.00 1.11 H new ATOM 0 HB2 GLU A 54 -4.459 0.179 6.241 1.00 0.51 H new ATOM 0 HB3 GLU A 54 -4.766 -1.415 6.902 1.00 0.51 H new ATOM 0 HG2 GLU A 54 -2.598 0.371 8.031 1.00 71.35 H new ATOM 0 HG3 GLU A 54 -4.267 0.521 8.543 1.00 71.35 H new ATOM 846 N ARG A 55 -3.882 -1.476 3.717 1.00 65.00 N ATOM 847 CA ARG A 55 -4.450 -2.210 2.594 1.00 4.25 C ATOM 848 C ARG A 55 -3.374 -3.056 1.917 1.00 72.23 C ATOM 849 O ARG A 55 -3.630 -4.184 1.495 1.00 22.15 O ATOM 850 CB ARG A 55 -5.097 -1.247 1.594 1.00 75.20 C ATOM 851 CG ARG A 55 -5.919 -1.945 0.522 1.00 34.35 C ATOM 852 CD ARG A 55 -6.753 -0.956 -0.275 1.00 51.43 C ATOM 853 NE ARG A 55 -7.647 -0.176 0.583 1.00 23.31 N ATOM 854 CZ ARG A 55 -8.964 -0.379 0.678 1.00 60.24 C ATOM 855 NH1 ARG A 55 -9.552 -1.355 -0.006 1.00 51.24 N ATOM 856 NH2 ARG A 55 -9.700 0.390 1.467 1.00 52.54 N ATOM 0 H ARG A 55 -3.851 -0.465 3.589 1.00 65.00 H new ATOM 0 HA ARG A 55 -5.226 -2.878 2.969 1.00 4.25 H new ATOM 0 HB2 ARG A 55 -5.737 -0.551 2.135 1.00 75.20 H new ATOM 0 HB3 ARG A 55 -4.317 -0.656 1.115 1.00 75.20 H new ATOM 0 HG2 ARG A 55 -5.255 -2.487 -0.151 1.00 34.35 H new ATOM 0 HG3 ARG A 55 -6.573 -2.682 0.987 1.00 34.35 H new ATOM 0 HD2 ARG A 55 -6.093 -0.281 -0.819 1.00 51.43 H new ATOM 0 HD3 ARG A 55 -7.342 -1.494 -1.018 1.00 51.43 H new ATOM 0 HE ARG A 55 -7.238 0.571 1.145 1.00 23.31 H new ATOM 0 HH11 ARG A 55 -8.997 -1.959 -0.612 1.00 51.24 H new ATOM 0 HH12 ARG A 55 -10.558 -1.500 0.075 1.00 51.24 H new ATOM 0 HH21 ARG A 55 -9.261 1.139 2.003 1.00 52.54 H new ATOM 0 HH22 ARG A 55 -10.705 0.233 1.538 1.00 52.54 H new ATOM 870 N LEU A 56 -2.168 -2.506 1.833 1.00 61.54 N ATOM 871 CA LEU A 56 -1.022 -3.246 1.319 1.00 64.15 C ATOM 872 C LEU A 56 -0.738 -4.465 2.192 1.00 75.13 C ATOM 873 O LEU A 56 -0.552 -5.570 1.687 1.00 23.31 O ATOM 874 CB LEU A 56 0.218 -2.345 1.256 1.00 1.00 C ATOM 875 CG LEU A 56 0.222 -1.313 0.129 1.00 72.13 C ATOM 876 CD1 LEU A 56 1.411 -0.376 0.276 1.00 50.33 C ATOM 877 CD2 LEU A 56 0.261 -2.007 -1.225 1.00 44.31 C ATOM 0 H LEU A 56 -1.959 -1.548 2.115 1.00 61.54 H new ATOM 0 HA LEU A 56 -1.260 -3.584 0.310 1.00 64.15 H new ATOM 0 HB2 LEU A 56 0.314 -1.820 2.207 1.00 1.00 H new ATOM 0 HB3 LEU A 56 1.100 -2.977 1.151 1.00 1.00 H new ATOM 0 HG LEU A 56 -0.694 -0.726 0.192 1.00 72.13 H new ATOM 0 HD11 LEU A 56 1.401 0.354 -0.533 1.00 50.33 H new ATOM 0 HD12 LEU A 56 1.350 0.142 1.233 1.00 50.33 H new ATOM 0 HD13 LEU A 56 2.335 -0.952 0.234 1.00 50.33 H new ATOM 0 HD21 LEU A 56 0.263 -1.259 -2.017 1.00 44.31 H new ATOM 0 HD22 LEU A 56 1.163 -2.614 -1.297 1.00 44.31 H new ATOM 0 HD23 LEU A 56 -0.616 -2.646 -1.332 1.00 44.31 H new ATOM 889 N ARG A 57 -0.726 -4.259 3.504 1.00 43.25 N ATOM 890 CA ARG A 57 -0.483 -5.346 4.448 1.00 50.21 C ATOM 891 C ARG A 57 -1.577 -6.409 4.370 1.00 21.43 C ATOM 892 O ARG A 57 -1.295 -7.602 4.467 1.00 11.12 O ATOM 893 CB ARG A 57 -0.360 -4.806 5.875 1.00 14.31 C ATOM 894 CG ARG A 57 1.042 -4.322 6.212 1.00 71.31 C ATOM 895 CD ARG A 57 1.055 -2.880 6.690 1.00 74.32 C ATOM 896 NE ARG A 57 0.312 -2.689 7.935 1.00 52.44 N ATOM 897 CZ ARG A 57 0.881 -2.600 9.137 1.00 71.52 C ATOM 898 NH1 ARG A 57 2.187 -2.792 9.282 1.00 21.32 N ATOM 899 NH2 ARG A 57 0.132 -2.334 10.194 1.00 50.33 N ATOM 0 H ARG A 57 -0.882 -3.350 3.939 1.00 43.25 H new ATOM 0 HA ARG A 57 0.460 -5.818 4.172 1.00 50.21 H new ATOM 0 HB2 ARG A 57 -1.063 -3.984 6.008 1.00 14.31 H new ATOM 0 HB3 ARG A 57 -0.647 -5.587 6.579 1.00 14.31 H new ATOM 0 HG2 ARG A 57 1.469 -4.962 6.984 1.00 71.31 H new ATOM 0 HG3 ARG A 57 1.678 -4.416 5.332 1.00 71.31 H new ATOM 0 HD2 ARG A 57 2.087 -2.559 6.835 1.00 74.32 H new ATOM 0 HD3 ARG A 57 0.629 -2.242 5.916 1.00 74.32 H new ATOM 0 HE ARG A 57 -0.704 -2.620 7.880 1.00 52.44 H new ATOM 0 HH11 ARG A 57 2.764 -3.010 8.469 1.00 21.32 H new ATOM 0 HH12 ARG A 57 2.613 -2.722 10.206 1.00 21.32 H new ATOM 0 HH21 ARG A 57 -0.873 -2.199 10.086 1.00 50.33 H new ATOM 0 HH22 ARG A 57 0.559 -2.264 11.117 1.00 50.33 H new ATOM 913 N ALA A 58 -2.817 -5.978 4.176 1.00 13.42 N ATOM 914 CA ALA A 58 -3.934 -6.906 4.037 1.00 72.24 C ATOM 915 C ALA A 58 -3.761 -7.780 2.797 1.00 33.51 C ATOM 916 O ALA A 58 -4.152 -8.949 2.783 1.00 4.12 O ATOM 917 CB ALA A 58 -5.249 -6.144 3.971 1.00 21.40 C ATOM 0 H ALA A 58 -3.075 -4.993 4.111 1.00 13.42 H new ATOM 0 HA ALA A 58 -3.951 -7.556 4.912 1.00 72.24 H new ATOM 0 HB1 ALA A 58 -6.073 -6.849 3.867 1.00 21.40 H new ATOM 0 HB2 ALA A 58 -5.380 -5.565 4.885 1.00 21.40 H new ATOM 0 HB3 ALA A 58 -5.237 -5.471 3.113 1.00 21.40 H new ATOM 923 N TYR A 59 -3.168 -7.209 1.759 1.00 41.11 N ATOM 924 CA TYR A 59 -2.920 -7.941 0.527 1.00 12.41 C ATOM 925 C TYR A 59 -1.699 -8.843 0.676 1.00 51.14 C ATOM 926 O TYR A 59 -1.732 -10.014 0.307 1.00 63.32 O ATOM 927 CB TYR A 59 -2.720 -6.965 -0.634 1.00 34.10 C ATOM 928 CG TYR A 59 -2.564 -7.630 -1.986 1.00 12.41 C ATOM 929 CD1 TYR A 59 -3.677 -8.052 -2.703 1.00 14.03 C ATOM 930 CD2 TYR A 59 -1.308 -7.826 -2.549 1.00 41.31 C ATOM 931 CE1 TYR A 59 -3.544 -8.651 -3.940 1.00 44.05 C ATOM 932 CE2 TYR A 59 -1.168 -8.424 -3.787 1.00 72.23 C ATOM 933 CZ TYR A 59 -2.287 -8.834 -4.478 1.00 73.30 C ATOM 934 OH TYR A 59 -2.149 -9.431 -5.711 1.00 61.10 O ATOM 0 H TYR A 59 -2.850 -6.240 1.746 1.00 41.11 H new ATOM 0 HA TYR A 59 -3.787 -8.567 0.315 1.00 12.41 H new ATOM 0 HB2 TYR A 59 -3.571 -6.285 -0.672 1.00 34.10 H new ATOM 0 HB3 TYR A 59 -1.836 -6.359 -0.436 1.00 34.10 H new ATOM 0 HD1 TYR A 59 -4.663 -7.909 -2.286 1.00 14.03 H new ATOM 0 HD2 TYR A 59 -0.428 -7.506 -2.011 1.00 41.31 H new ATOM 0 HE1 TYR A 59 -4.419 -8.975 -4.483 1.00 44.05 H new ATOM 0 HE2 TYR A 59 -0.185 -8.569 -4.211 1.00 72.23 H new ATOM 0 HH TYR A 59 -1.199 -9.483 -5.945 1.00 61.10 H new ATOM 944 N GLN A 60 -0.629 -8.295 1.233 1.00 30.51 N ATOM 945 CA GLN A 60 0.617 -9.035 1.398 1.00 64.15 C ATOM 946 C GLN A 60 0.453 -10.209 2.365 1.00 73.34 C ATOM 947 O GLN A 60 1.085 -11.253 2.200 1.00 21.33 O ATOM 948 CB GLN A 60 1.730 -8.095 1.874 1.00 43.53 C ATOM 949 CG GLN A 60 3.061 -8.783 2.138 1.00 42.10 C ATOM 950 CD GLN A 60 3.575 -9.562 0.942 1.00 53.10 C ATOM 951 OE1 GLN A 60 3.297 -9.221 -0.205 1.00 25.55 O ATOM 952 NE2 GLN A 60 4.338 -10.613 1.206 1.00 44.52 N ATOM 0 H GLN A 60 -0.597 -7.336 1.580 1.00 30.51 H new ATOM 0 HA GLN A 60 0.892 -9.448 0.428 1.00 64.15 H new ATOM 0 HB2 GLN A 60 1.879 -7.318 1.124 1.00 43.53 H new ATOM 0 HB3 GLN A 60 1.404 -7.598 2.788 1.00 43.53 H new ATOM 0 HG2 GLN A 60 3.801 -8.034 2.421 1.00 42.10 H new ATOM 0 HG3 GLN A 60 2.952 -9.460 2.985 1.00 42.10 H new ATOM 0 HE21 GLN A 60 4.545 -10.863 2.173 1.00 44.52 H new ATOM 0 HE22 GLN A 60 4.718 -11.172 0.442 1.00 44.52 H new ATOM 961 N ASP A 61 -0.402 -10.044 3.363 1.00 3.10 N ATOM 962 CA ASP A 61 -0.639 -11.099 4.344 1.00 22.04 C ATOM 963 C ASP A 61 -1.279 -12.321 3.695 1.00 51.41 C ATOM 964 O ASP A 61 -0.880 -13.456 3.962 1.00 13.01 O ATOM 965 CB ASP A 61 -1.523 -10.596 5.484 1.00 24.15 C ATOM 966 CG ASP A 61 -1.845 -11.684 6.489 1.00 14.35 C ATOM 967 OD1 ASP A 61 -0.935 -12.096 7.240 1.00 31.35 O ATOM 968 OD2 ASP A 61 -3.007 -12.133 6.531 1.00 63.01 O ATOM 0 H ASP A 61 -0.943 -9.193 3.517 1.00 3.10 H new ATOM 0 HA ASP A 61 0.330 -11.389 4.751 1.00 22.04 H new ATOM 0 HB2 ASP A 61 -1.022 -9.772 5.992 1.00 24.15 H new ATOM 0 HB3 ASP A 61 -2.451 -10.199 5.072 1.00 24.15 H new ATOM 973 N GLN A 62 -2.251 -12.083 2.821 1.00 42.10 N ATOM 974 CA GLN A 62 -2.976 -13.170 2.171 1.00 21.52 C ATOM 975 C GLN A 62 -2.130 -13.806 1.069 1.00 51.52 C ATOM 976 O GLN A 62 -2.482 -14.861 0.539 1.00 71.13 O ATOM 977 CB GLN A 62 -4.307 -12.673 1.598 1.00 14.12 C ATOM 978 CG GLN A 62 -4.151 -11.676 0.463 1.00 32.13 C ATOM 979 CD GLN A 62 -5.476 -11.134 -0.028 1.00 12.32 C ATOM 980 OE1 GLN A 62 -6.097 -11.700 -0.930 1.00 14.22 O ATOM 981 NE2 GLN A 62 -5.917 -10.037 0.565 1.00 44.25 N ATOM 0 H GLN A 62 -2.555 -11.149 2.546 1.00 42.10 H new ATOM 0 HA GLN A 62 -3.187 -13.928 2.925 1.00 21.52 H new ATOM 0 HB2 GLN A 62 -4.881 -13.529 1.241 1.00 14.12 H new ATOM 0 HB3 GLN A 62 -4.887 -12.212 2.398 1.00 14.12 H new ATOM 0 HG2 GLN A 62 -3.526 -10.848 0.797 1.00 32.13 H new ATOM 0 HG3 GLN A 62 -3.630 -12.155 -0.366 1.00 32.13 H new ATOM 0 HE21 GLN A 62 -5.369 -9.603 1.307 1.00 44.25 H new ATOM 0 HE22 GLN A 62 -6.806 -9.625 0.280 1.00 44.25 H new