USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 279 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 47 THR OG1 : rot 43:sc= 0.801 USER MOD Set 1.2: A 49 TYR OH : rot 93:sc= 0.794 USER MOD Single : A 4 LYS NZ :NH3+ 144:sc= -0.488 (180deg=-2.2!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -175:sc= -1.27 (180deg=-1.28) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 77:sc= 1.24 USER MOD Single : A 37 GLN : amide:sc= -1.38! K(o=-1.4!,f=-0.14) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -118:sc= -0.689 (180deg=-2.11!) USER MOD Single : A 51 THR OG1 : rot -150:sc= -1.33 USER MOD Single : A 52 THR OG1 : rot -77:sc= 0.998 USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 0.267 -24.490 8.590 1.00 0.00 N ATOM 35 CA ILE A 3 -0.742 -23.481 8.292 1.00 0.00 C ATOM 36 C ILE A 3 -1.180 -23.585 6.834 1.00 0.00 C ATOM 37 O ILE A 3 -0.361 -23.815 5.944 1.00 0.00 O ATOM 38 CB ILE A 3 -0.173 -22.085 8.581 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.573 -21.664 9.999 1.00 0.00 C ATOM 40 CG2 ILE A 3 -0.722 -21.069 7.576 1.00 0.00 C ATOM 41 CD1 ILE A 3 0.293 -20.486 10.452 1.00 0.00 C ATOM 0 HA ILE A 3 -1.614 -23.649 8.924 1.00 0.00 H new ATOM 0 HB ILE A 3 0.913 -22.117 8.493 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.626 -21.383 10.022 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.451 -22.502 10.685 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.310 -20.083 7.793 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.439 -21.366 6.566 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.809 -21.033 7.652 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.005 -20.190 11.461 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.342 -20.782 10.446 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.149 -19.646 9.772 1.00 0.00 H new ATOM 53 N LYS A 4 -2.477 -23.422 6.598 1.00 0.00 N ATOM 54 CA LYS A 4 -3.015 -23.506 5.245 1.00 0.00 C ATOM 55 C LYS A 4 -3.353 -22.120 4.710 1.00 0.00 C ATOM 56 O LYS A 4 -4.251 -21.448 5.218 1.00 0.00 O ATOM 57 CB LYS A 4 -4.272 -24.377 5.235 1.00 0.00 C ATOM 58 CG LYS A 4 -4.201 -25.363 4.068 1.00 0.00 C ATOM 59 CD LYS A 4 -3.239 -26.501 4.418 1.00 0.00 C ATOM 60 CE LYS A 4 -4.039 -27.719 4.883 1.00 0.00 C ATOM 61 NZ LYS A 4 -5.100 -28.028 3.884 1.00 0.00 N ATOM 0 H LYS A 4 -3.172 -23.232 7.321 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.256 -23.953 4.604 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.360 -24.918 6.177 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.160 -23.751 5.143 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.192 -25.763 3.856 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.864 -24.852 3.166 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.634 -26.760 3.549 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.552 -26.183 5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.378 -28.577 5.004 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.488 -27.522 5.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.222 -29.058 3.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.996 -27.592 4.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.824 -27.649 2.956 1.00 0.00 H new ATOM 75 N LYS A 5 -2.630 -21.700 3.679 1.00 0.00 N ATOM 76 CA LYS A 5 -2.862 -20.395 3.075 1.00 0.00 C ATOM 77 C LYS A 5 -2.946 -20.527 1.555 1.00 0.00 C ATOM 78 O LYS A 5 -1.931 -20.697 0.879 1.00 0.00 O ATOM 79 CB LYS A 5 -1.725 -19.444 3.459 1.00 0.00 C ATOM 80 CG LYS A 5 -1.740 -18.218 2.545 1.00 0.00 C ATOM 81 CD LYS A 5 -3.120 -17.559 2.591 1.00 0.00 C ATOM 82 CE LYS A 5 -3.044 -16.171 1.952 1.00 0.00 C ATOM 83 NZ LYS A 5 -4.233 -15.371 2.359 1.00 0.00 N ATOM 0 H LYS A 5 -1.882 -22.241 3.246 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.806 -19.992 3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.834 -19.135 4.499 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.767 -19.957 3.378 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.976 -17.507 2.861 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.500 -18.511 1.523 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.847 -18.175 2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.462 -17.478 3.623 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.129 -15.666 2.262 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.007 -16.260 0.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.182 -14.427 1.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.099 -15.851 2.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.249 -15.275 3.394 1.00 0.00 H new ATOM 97 N ASP A 6 -4.166 -20.457 1.026 1.00 0.00 N ATOM 98 CA ASP A 6 -4.378 -20.582 -0.413 1.00 0.00 C ATOM 99 C ASP A 6 -5.088 -19.349 -0.966 1.00 0.00 C ATOM 100 O ASP A 6 -5.952 -18.771 -0.307 1.00 0.00 O ATOM 101 CB ASP A 6 -5.221 -21.825 -0.705 1.00 0.00 C ATOM 102 CG ASP A 6 -5.724 -21.791 -2.144 1.00 0.00 C ATOM 103 OD1 ASP A 6 -5.494 -22.755 -2.854 1.00 0.00 O ATOM 104 OD2 ASP A 6 -6.333 -20.800 -2.515 1.00 0.00 O ATOM 0 H ASP A 6 -5.018 -20.315 1.569 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.405 -20.672 -0.896 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.627 -22.724 -0.540 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -6.065 -21.871 -0.017 1.00 0.00 H new ATOM 109 N THR A 7 -4.719 -18.955 -2.181 1.00 0.00 N ATOM 110 CA THR A 7 -5.329 -17.791 -2.812 1.00 0.00 C ATOM 111 C THR A 7 -6.047 -18.192 -4.100 1.00 0.00 C ATOM 112 O THR A 7 -5.845 -19.295 -4.609 1.00 0.00 O ATOM 113 CB THR A 7 -4.256 -16.753 -3.134 1.00 0.00 C ATOM 114 OG1 THR A 7 -4.020 -16.741 -4.536 1.00 0.00 O ATOM 115 CG2 THR A 7 -2.965 -17.114 -2.402 1.00 0.00 C ATOM 0 H THR A 7 -4.007 -19.420 -2.744 1.00 0.00 H new ATOM 0 HA THR A 7 -6.055 -17.366 -2.119 1.00 0.00 H new ATOM 0 HB THR A 7 -4.591 -15.767 -2.812 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.333 -16.075 -4.746 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.198 -16.374 -2.631 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.147 -17.127 -1.327 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.627 -18.099 -2.725 1.00 0.00 H new ATOM 123 N PRO A 8 -6.870 -17.325 -4.641 1.00 0.00 N ATOM 124 CA PRO A 8 -7.616 -17.595 -5.894 1.00 0.00 C ATOM 125 C PRO A 8 -6.901 -17.011 -7.112 1.00 0.00 C ATOM 126 O PRO A 8 -6.169 -16.028 -6.998 1.00 0.00 O ATOM 127 CB PRO A 8 -8.924 -16.857 -5.638 1.00 0.00 C ATOM 128 CG PRO A 8 -8.527 -15.647 -4.846 1.00 0.00 C ATOM 129 CD PRO A 8 -7.210 -15.990 -4.124 1.00 0.00 C ATOM 0 HA PRO A 8 -7.730 -18.657 -6.113 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.411 -16.577 -6.572 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.628 -17.479 -5.086 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.395 -14.785 -5.500 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.303 -15.385 -4.127 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.429 -15.263 -4.347 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.337 -16.000 -3.041 1.00 0.00 H new ATOM 137 N TYR A 9 -7.103 -17.627 -8.273 1.00 0.00 N ATOM 138 CA TYR A 9 -6.453 -17.155 -9.492 1.00 0.00 C ATOM 139 C TYR A 9 -7.420 -17.151 -10.671 1.00 0.00 C ATOM 140 O TYR A 9 -7.269 -16.360 -11.602 1.00 0.00 O ATOM 141 CB TYR A 9 -5.266 -18.060 -9.819 1.00 0.00 C ATOM 142 CG TYR A 9 -4.481 -17.481 -10.972 1.00 0.00 C ATOM 143 CD1 TYR A 9 -3.595 -16.420 -10.752 1.00 0.00 C ATOM 144 CD2 TYR A 9 -4.637 -18.007 -12.260 1.00 0.00 C ATOM 145 CE1 TYR A 9 -2.864 -15.886 -11.820 1.00 0.00 C ATOM 146 CE2 TYR A 9 -3.908 -17.473 -13.328 1.00 0.00 C ATOM 147 CZ TYR A 9 -3.020 -16.411 -13.108 1.00 0.00 C ATOM 148 OH TYR A 9 -2.300 -15.885 -14.160 1.00 0.00 O ATOM 0 H TYR A 9 -7.703 -18.443 -8.396 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.114 -16.133 -9.322 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.623 -18.162 -8.945 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.619 -19.060 -10.073 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.475 -16.013 -9.759 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.321 -18.826 -12.429 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.179 -15.068 -11.650 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.029 -17.879 -14.321 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.526 -16.365 -14.984 1.00 0.00 H new ATOM 303 N LYS A 17 2.015 -19.446 -12.785 1.00 0.00 N ATOM 304 CA LYS A 17 2.608 -20.024 -11.585 1.00 0.00 C ATOM 305 C LYS A 17 2.968 -18.935 -10.577 1.00 0.00 C ATOM 306 O LYS A 17 2.388 -18.862 -9.493 1.00 0.00 O ATOM 307 CB LYS A 17 3.865 -20.818 -11.953 1.00 0.00 C ATOM 308 CG LYS A 17 3.641 -21.549 -13.278 1.00 0.00 C ATOM 309 CD LYS A 17 4.687 -22.657 -13.431 1.00 0.00 C ATOM 310 CE LYS A 17 4.594 -23.262 -14.834 1.00 0.00 C ATOM 311 NZ LYS A 17 3.631 -22.474 -15.653 1.00 0.00 N ATOM 0 HA LYS A 17 1.875 -20.691 -11.130 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.720 -20.147 -12.036 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.098 -21.535 -11.166 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.638 -21.974 -13.306 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.713 -20.848 -14.110 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.686 -22.254 -13.264 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.525 -23.430 -12.679 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.576 -23.261 -15.307 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.270 -24.301 -14.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.504 -22.934 -16.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.716 -22.425 -15.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.000 -21.512 -15.793 1.00 0.00 H new ATOM 325 N SER A 18 3.932 -18.093 -10.940 1.00 0.00 N ATOM 326 CA SER A 18 4.369 -17.012 -10.058 1.00 0.00 C ATOM 327 C SER A 18 3.276 -15.960 -9.902 1.00 0.00 C ATOM 328 O SER A 18 2.931 -15.571 -8.786 1.00 0.00 O ATOM 329 CB SER A 18 5.627 -16.355 -10.627 1.00 0.00 C ATOM 330 OG SER A 18 6.053 -15.318 -9.754 1.00 0.00 O ATOM 0 H SER A 18 4.423 -18.137 -11.833 1.00 0.00 H new ATOM 0 HA SER A 18 4.585 -17.438 -9.078 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.418 -17.096 -10.742 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.423 -15.950 -11.618 1.00 0.00 H new ATOM 0 HG SER A 18 6.860 -14.897 -10.116 1.00 0.00 H new ATOM 336 N GLU A 19 2.736 -15.504 -11.027 1.00 0.00 N ATOM 337 CA GLU A 19 1.682 -14.496 -11.005 1.00 0.00 C ATOM 338 C GLU A 19 0.596 -14.894 -10.013 1.00 0.00 C ATOM 339 O GLU A 19 -0.181 -14.056 -9.554 1.00 0.00 O ATOM 340 CB GLU A 19 1.079 -14.354 -12.406 1.00 0.00 C ATOM 341 CG GLU A 19 0.133 -13.149 -12.452 1.00 0.00 C ATOM 342 CD GLU A 19 0.893 -11.900 -12.888 1.00 0.00 C ATOM 343 OE1 GLU A 19 1.046 -11.008 -12.069 1.00 0.00 O ATOM 344 OE2 GLU A 19 1.307 -11.853 -14.034 1.00 0.00 O ATOM 0 H GLU A 19 3.008 -15.814 -11.960 1.00 0.00 H new ATOM 0 HA GLU A 19 2.108 -13.542 -10.696 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.874 -14.231 -13.142 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.537 -15.262 -12.671 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.685 -13.346 -13.144 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.312 -12.989 -11.470 1.00 0.00 H new ATOM 351 N CYS A 20 0.553 -16.179 -9.685 1.00 0.00 N ATOM 352 CA CYS A 20 -0.441 -16.682 -8.743 1.00 0.00 C ATOM 353 C CYS A 20 0.137 -16.739 -7.334 1.00 0.00 C ATOM 354 O CYS A 20 -0.460 -16.219 -6.391 1.00 0.00 O ATOM 355 CB CYS A 20 -0.908 -18.074 -9.167 1.00 0.00 C ATOM 356 SG CYS A 20 -2.304 -18.573 -8.131 1.00 0.00 S ATOM 0 H CYS A 20 1.188 -16.887 -10.053 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.292 -16.001 -8.745 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.202 -18.068 -10.217 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.092 -18.790 -9.069 1.00 0.00 H new ATOM 361 N LEU A 21 1.302 -17.361 -7.197 1.00 0.00 N ATOM 362 CA LEU A 21 1.948 -17.461 -5.893 1.00 0.00 C ATOM 363 C LEU A 21 2.346 -16.071 -5.410 1.00 0.00 C ATOM 364 O LEU A 21 2.455 -15.823 -4.210 1.00 0.00 O ATOM 365 CB LEU A 21 3.194 -18.344 -5.989 1.00 0.00 C ATOM 366 CG LEU A 21 3.551 -18.891 -4.605 1.00 0.00 C ATOM 367 CD1 LEU A 21 2.532 -19.959 -4.196 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.952 -19.510 -4.649 1.00 0.00 C ATOM 0 H LEU A 21 1.814 -17.799 -7.963 1.00 0.00 H new ATOM 0 HA LEU A 21 1.249 -17.907 -5.186 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.015 -19.168 -6.680 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.029 -17.768 -6.389 1.00 0.00 H new ATOM 0 HG LEU A 21 3.534 -18.079 -3.878 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.788 -20.347 -3.210 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.536 -19.518 -4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.546 -20.772 -4.921 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.208 -19.900 -3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.969 -20.322 -5.377 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.677 -18.749 -4.938 1.00 0.00 H new ATOM 380 N LYS A 22 2.553 -15.169 -6.361 1.00 0.00 N ATOM 381 CA LYS A 22 2.933 -13.801 -6.041 1.00 0.00 C ATOM 382 C LYS A 22 1.885 -13.161 -5.135 1.00 0.00 C ATOM 383 O LYS A 22 2.213 -12.579 -4.101 1.00 0.00 O ATOM 384 CB LYS A 22 3.064 -12.993 -7.333 1.00 0.00 C ATOM 385 CG LYS A 22 3.437 -11.547 -7.007 1.00 0.00 C ATOM 386 CD LYS A 22 3.751 -10.801 -8.306 1.00 0.00 C ATOM 387 CE LYS A 22 3.185 -9.382 -8.231 1.00 0.00 C ATOM 388 NZ LYS A 22 3.882 -8.516 -9.224 1.00 0.00 N ATOM 0 H LYS A 22 2.464 -15.361 -7.359 1.00 0.00 H new ATOM 0 HA LYS A 22 3.890 -13.810 -5.519 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.824 -13.438 -7.975 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.125 -13.020 -7.886 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.617 -11.057 -6.482 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.301 -11.523 -6.342 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.829 -10.766 -8.466 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.320 -11.331 -9.155 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.114 -9.395 -8.432 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.316 -8.980 -7.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.498 -7.551 -9.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.900 -8.495 -9.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.736 -8.897 -10.180 1.00 0.00 H new ATOM 402 N ALA A 23 0.621 -13.282 -5.529 1.00 0.00 N ATOM 403 CA ALA A 23 -0.471 -12.720 -4.744 1.00 0.00 C ATOM 404 C ALA A 23 -0.421 -13.256 -3.316 1.00 0.00 C ATOM 405 O ALA A 23 -0.702 -12.533 -2.360 1.00 0.00 O ATOM 406 CB ALA A 23 -1.814 -13.081 -5.383 1.00 0.00 C ATOM 0 H ALA A 23 0.330 -13.761 -6.381 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.364 -11.635 -4.721 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.625 -12.657 -4.790 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.855 -12.678 -6.395 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.920 -14.165 -5.420 1.00 0.00 H new ATOM 412 N CYS A 24 -0.060 -14.528 -3.183 1.00 0.00 N ATOM 413 CA CYS A 24 0.027 -15.156 -1.866 1.00 0.00 C ATOM 414 C CYS A 24 1.144 -14.530 -1.036 1.00 0.00 C ATOM 415 O CYS A 24 1.015 -14.376 0.178 1.00 0.00 O ATOM 416 CB CYS A 24 0.288 -16.656 -2.023 1.00 0.00 C ATOM 417 SG CYS A 24 -0.700 -17.573 -0.813 1.00 0.00 S ATOM 0 H CYS A 24 0.176 -15.142 -3.963 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.920 -14.999 -1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.033 -16.976 -3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.347 -16.868 -1.879 1.00 0.00 H new ATOM 422 N ALA A 25 2.240 -14.174 -1.696 1.00 0.00 N ATOM 423 CA ALA A 25 3.374 -13.571 -1.003 1.00 0.00 C ATOM 424 C ALA A 25 3.173 -12.066 -0.844 1.00 0.00 C ATOM 425 O ALA A 25 3.830 -11.428 -0.022 1.00 0.00 O ATOM 426 CB ALA A 25 4.662 -13.835 -1.784 1.00 0.00 C ATOM 0 H ALA A 25 2.368 -14.291 -2.701 1.00 0.00 H new ATOM 0 HA ALA A 25 3.449 -14.020 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.504 -13.382 -1.261 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.823 -14.910 -1.868 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.578 -13.402 -2.781 1.00 0.00 H new ATOM 432 N THR A 26 2.265 -11.505 -1.635 1.00 0.00 N ATOM 433 CA THR A 26 1.993 -10.074 -1.572 1.00 0.00 C ATOM 434 C THR A 26 1.057 -9.754 -0.410 1.00 0.00 C ATOM 435 O THR A 26 0.928 -8.598 -0.005 1.00 0.00 O ATOM 436 CB THR A 26 1.360 -9.607 -2.884 1.00 0.00 C ATOM 437 OG1 THR A 26 2.263 -9.846 -3.955 1.00 0.00 O ATOM 438 CG2 THR A 26 1.049 -8.112 -2.798 1.00 0.00 C ATOM 0 H THR A 26 1.709 -12.014 -2.322 1.00 0.00 H new ATOM 0 HA THR A 26 2.936 -9.551 -1.416 1.00 0.00 H new ATOM 0 HB THR A 26 0.436 -10.158 -3.059 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.253 -10.799 -4.185 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.598 -7.780 -3.733 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.356 -7.931 -1.976 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.971 -7.558 -2.623 1.00 0.00 H new ATOM 543 N ARG A 35 4.592 -15.663 7.118 1.00 0.00 N ATOM 544 CA ARG A 35 3.229 -15.512 6.631 1.00 0.00 C ATOM 545 C ARG A 35 2.961 -16.517 5.520 1.00 0.00 C ATOM 546 O ARG A 35 1.822 -16.937 5.309 1.00 0.00 O ATOM 547 CB ARG A 35 2.995 -14.090 6.110 1.00 0.00 C ATOM 548 CG ARG A 35 4.210 -13.602 5.314 1.00 0.00 C ATOM 549 CD ARG A 35 4.566 -12.184 5.761 1.00 0.00 C ATOM 550 NE ARG A 35 3.352 -11.410 5.990 1.00 0.00 N ATOM 551 CZ ARG A 35 3.288 -10.497 6.954 1.00 0.00 C ATOM 552 NH1 ARG A 35 2.186 -9.826 7.145 1.00 0.00 N ATOM 553 NH2 ARG A 35 4.329 -10.271 7.710 1.00 0.00 N ATOM 0 HA ARG A 35 2.545 -15.696 7.459 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.107 -14.070 5.478 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.807 -13.417 6.946 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.057 -14.270 5.473 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.990 -13.615 4.247 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.160 -12.221 6.674 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.178 -11.698 5.001 1.00 0.00 H new ATOM 0 HE ARG A 35 2.536 -11.572 5.399 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.373 -10.002 6.555 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.137 -9.125 7.885 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.191 -10.795 7.561 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.280 -9.570 8.450 1.00 0.00 H new ATOM 567 N ILE A 36 4.022 -16.908 4.820 1.00 0.00 N ATOM 568 CA ILE A 36 3.900 -17.880 3.742 1.00 0.00 C ATOM 569 C ILE A 36 5.166 -18.715 3.616 1.00 0.00 C ATOM 570 O ILE A 36 5.096 -19.897 3.312 1.00 0.00 O ATOM 571 CB ILE A 36 3.640 -17.199 2.399 1.00 0.00 C ATOM 572 CG1 ILE A 36 2.696 -16.003 2.572 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.014 -18.223 1.453 1.00 0.00 C ATOM 574 CD1 ILE A 36 1.277 -16.495 2.870 1.00 0.00 C ATOM 0 H ILE A 36 4.970 -16.568 4.980 1.00 0.00 H new ATOM 0 HA ILE A 36 3.054 -18.520 3.993 1.00 0.00 H new ATOM 0 HB ILE A 36 4.580 -16.830 1.989 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.047 -15.366 3.384 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.697 -15.395 1.667 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.820 -17.756 0.487 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.698 -19.061 1.320 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.076 -18.584 1.876 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.613 -15.639 2.991 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.925 -17.113 2.044 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.281 -17.084 3.787 1.00 0.00 H new ATOM 586 N GLN A 37 6.321 -18.097 3.834 1.00 0.00 N ATOM 587 CA GLN A 37 7.585 -18.813 3.722 1.00 0.00 C ATOM 588 C GLN A 37 7.685 -19.507 2.363 1.00 0.00 C ATOM 589 O GLN A 37 8.477 -19.105 1.509 1.00 0.00 O ATOM 590 CB GLN A 37 7.700 -19.846 4.840 1.00 0.00 C ATOM 591 CG GLN A 37 9.151 -19.920 5.313 1.00 0.00 C ATOM 592 CD GLN A 37 9.418 -18.842 6.357 1.00 0.00 C ATOM 593 OE1 GLN A 37 10.504 -18.262 6.390 1.00 0.00 O ATOM 594 NE2 GLN A 37 8.487 -18.536 7.219 1.00 0.00 N ATOM 0 H GLN A 37 6.408 -17.113 4.087 1.00 0.00 H new ATOM 0 HA GLN A 37 8.401 -18.096 3.811 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.048 -19.574 5.670 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.372 -20.822 4.484 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.354 -20.904 5.735 1.00 0.00 H new ATOM 0 HG3 GLN A 37 9.825 -19.791 4.466 1.00 0.00 H new ATOM 0 HE21 GLN A 37 7.588 -19.017 7.191 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.658 -17.816 7.921 1.00 0.00 H new ATOM 603 N GLU A 38 6.871 -20.540 2.163 1.00 0.00 N ATOM 604 CA GLU A 38 6.870 -21.268 0.905 1.00 0.00 C ATOM 605 C GLU A 38 5.448 -21.656 0.530 1.00 0.00 C ATOM 606 O GLU A 38 4.587 -21.809 1.396 1.00 0.00 O ATOM 607 CB GLU A 38 7.728 -22.525 1.023 1.00 0.00 C ATOM 608 CG GLU A 38 8.149 -22.987 -0.372 1.00 0.00 C ATOM 609 CD GLU A 38 9.258 -22.089 -0.908 1.00 0.00 C ATOM 610 OE1 GLU A 38 9.911 -21.443 -0.105 1.00 0.00 O ATOM 611 OE2 GLU A 38 9.440 -22.061 -2.114 1.00 0.00 O ATOM 0 H GLU A 38 6.207 -20.888 2.855 1.00 0.00 H new ATOM 0 HA GLU A 38 7.285 -20.624 0.129 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.609 -22.321 1.632 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.169 -23.314 1.526 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.494 -24.020 -0.333 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.293 -22.962 -1.046 1.00 0.00 H new ATOM 618 N GLY A 39 5.211 -21.811 -0.762 1.00 0.00 N ATOM 619 CA GLY A 39 3.887 -22.179 -1.242 1.00 0.00 C ATOM 620 C GLY A 39 3.959 -22.772 -2.643 1.00 0.00 C ATOM 621 O GLY A 39 4.946 -22.594 -3.355 1.00 0.00 O ATOM 0 H GLY A 39 5.911 -21.689 -1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.437 -22.901 -0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.241 -21.301 -1.248 1.00 0.00 H new ATOM 625 N LYS A 40 2.902 -23.474 -3.032 1.00 0.00 N ATOM 626 CA LYS A 40 2.844 -24.088 -4.353 1.00 0.00 C ATOM 627 C LYS A 40 1.739 -23.432 -5.184 1.00 0.00 C ATOM 628 O LYS A 40 0.657 -23.164 -4.664 1.00 0.00 O ATOM 629 CB LYS A 40 2.556 -25.585 -4.215 1.00 0.00 C ATOM 630 CG LYS A 40 2.600 -26.242 -5.596 1.00 0.00 C ATOM 631 CD LYS A 40 2.109 -27.688 -5.495 1.00 0.00 C ATOM 632 CE LYS A 40 2.960 -28.453 -4.481 1.00 0.00 C ATOM 633 NZ LYS A 40 2.997 -29.895 -4.856 1.00 0.00 N ATOM 0 H LYS A 40 2.076 -23.632 -2.454 1.00 0.00 H new ATOM 0 HA LYS A 40 3.803 -23.947 -4.852 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.291 -26.048 -3.556 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.578 -25.738 -3.759 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.977 -25.684 -6.295 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.617 -26.220 -5.988 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.062 -27.706 -5.192 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.167 -28.171 -6.471 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.971 -28.046 -4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.545 -28.336 -3.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.575 -30.418 -4.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.030 -30.278 -4.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.411 -29.997 -5.804 1.00 0.00 H new ATOM 647 N PRO A 41 1.966 -23.175 -6.452 1.00 0.00 N ATOM 648 CA PRO A 41 0.944 -22.552 -7.328 1.00 0.00 C ATOM 649 C PRO A 41 0.136 -23.583 -8.109 1.00 0.00 C ATOM 650 O PRO A 41 0.512 -24.753 -8.197 1.00 0.00 O ATOM 651 CB PRO A 41 1.804 -21.743 -8.282 1.00 0.00 C ATOM 652 CG PRO A 41 3.001 -22.608 -8.505 1.00 0.00 C ATOM 653 CD PRO A 41 3.215 -23.407 -7.207 1.00 0.00 C ATOM 0 HA PRO A 41 0.205 -21.979 -6.768 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.280 -21.537 -9.215 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.081 -20.780 -7.852 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.843 -23.278 -9.350 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.878 -22.004 -8.737 1.00 0.00 H new ATOM 0 HD2 PRO A 41 3.372 -24.467 -7.409 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.088 -23.055 -6.658 1.00 0.00 H new ATOM 661 N GLY A 42 -0.975 -23.129 -8.668 1.00 0.00 N ATOM 662 CA GLY A 42 -1.851 -23.998 -9.443 1.00 0.00 C ATOM 663 C GLY A 42 -2.782 -23.179 -10.331 1.00 0.00 C ATOM 664 O GLY A 42 -2.926 -21.970 -10.149 1.00 0.00 O ATOM 0 H GLY A 42 -1.293 -22.162 -8.600 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.252 -24.669 -10.058 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.439 -24.622 -8.770 1.00 0.00 H new ATOM 668 N PHE A 43 -3.411 -23.844 -11.293 1.00 0.00 N ATOM 669 CA PHE A 43 -4.327 -23.167 -12.203 1.00 0.00 C ATOM 670 C PHE A 43 -5.675 -22.931 -11.525 1.00 0.00 C ATOM 671 O PHE A 43 -6.180 -23.798 -10.811 1.00 0.00 O ATOM 672 CB PHE A 43 -4.525 -24.014 -13.462 1.00 0.00 C ATOM 673 CG PHE A 43 -3.896 -25.374 -13.259 1.00 0.00 C ATOM 674 CD1 PHE A 43 -4.693 -26.466 -12.894 1.00 0.00 C ATOM 675 CD2 PHE A 43 -2.518 -25.542 -13.439 1.00 0.00 C ATOM 676 CE1 PHE A 43 -4.110 -27.725 -12.706 1.00 0.00 C ATOM 677 CE2 PHE A 43 -1.936 -26.802 -13.251 1.00 0.00 C ATOM 678 CZ PHE A 43 -2.732 -27.893 -12.886 1.00 0.00 C ATOM 0 H PHE A 43 -3.305 -24.844 -11.463 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.899 -22.203 -12.477 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.588 -24.122 -13.677 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.074 -23.518 -14.322 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.757 -26.337 -12.758 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -1.904 -24.700 -13.723 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -4.724 -28.567 -12.422 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.873 -26.931 -13.388 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.283 -28.865 -12.743 1.00 0.00 H new ATOM 688 N PHE A 44 -6.253 -21.753 -11.753 1.00 0.00 N ATOM 689 CA PHE A 44 -7.545 -21.417 -11.159 1.00 0.00 C ATOM 690 C PHE A 44 -7.465 -21.460 -9.637 1.00 0.00 C ATOM 691 O PHE A 44 -8.467 -21.268 -8.948 1.00 0.00 O ATOM 692 CB PHE A 44 -8.607 -22.407 -11.640 1.00 0.00 C ATOM 693 CG PHE A 44 -9.784 -22.388 -10.696 1.00 0.00 C ATOM 694 CD1 PHE A 44 -9.796 -23.231 -9.579 1.00 0.00 C ATOM 695 CD2 PHE A 44 -10.864 -21.530 -10.936 1.00 0.00 C ATOM 696 CE1 PHE A 44 -10.887 -23.216 -8.701 1.00 0.00 C ATOM 697 CE2 PHE A 44 -11.955 -21.515 -10.058 1.00 0.00 C ATOM 698 CZ PHE A 44 -11.966 -22.358 -8.941 1.00 0.00 C ATOM 0 H PHE A 44 -5.851 -21.021 -12.339 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.815 -20.407 -11.468 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.932 -22.146 -12.647 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.186 -23.411 -11.691 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -8.963 -23.894 -9.394 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -10.856 -20.880 -11.798 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -10.896 -23.866 -7.839 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -12.788 -20.853 -10.243 1.00 0.00 H new ATOM 0 HZ PHE A 44 -12.807 -22.346 -8.264 1.00 0.00 H new ATOM 708 N LYS A 45 -6.271 -21.715 -9.118 1.00 0.00 N ATOM 709 CA LYS A 45 -6.084 -21.783 -7.674 1.00 0.00 C ATOM 710 C LYS A 45 -4.614 -21.977 -7.316 1.00 0.00 C ATOM 711 O LYS A 45 -3.801 -22.349 -8.160 1.00 0.00 O ATOM 712 CB LYS A 45 -6.898 -22.942 -7.103 1.00 0.00 C ATOM 713 CG LYS A 45 -6.228 -24.270 -7.464 1.00 0.00 C ATOM 714 CD LYS A 45 -7.170 -25.427 -7.126 1.00 0.00 C ATOM 715 CE LYS A 45 -7.538 -25.367 -5.642 1.00 0.00 C ATOM 716 NZ LYS A 45 -8.789 -24.576 -5.474 1.00 0.00 N ATOM 0 H LYS A 45 -5.427 -21.876 -9.667 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.424 -20.840 -7.245 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.976 -22.846 -6.020 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.913 -22.916 -7.499 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.980 -24.287 -8.525 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.292 -24.378 -6.916 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.070 -25.368 -7.738 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.691 -26.379 -7.355 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.676 -26.374 -5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.727 -24.911 -5.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.593 -23.736 -4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.139 -24.278 -6.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.509 -25.161 -5.005 1.00 0.00 H new ATOM 730 N CYS A 46 -4.284 -21.729 -6.051 1.00 0.00 N ATOM 731 CA CYS A 46 -2.912 -21.886 -5.582 1.00 0.00 C ATOM 732 C CYS A 46 -2.889 -22.081 -4.070 1.00 0.00 C ATOM 733 O CYS A 46 -3.618 -21.411 -3.339 1.00 0.00 O ATOM 734 CB CYS A 46 -2.085 -20.652 -5.951 1.00 0.00 C ATOM 735 SG CYS A 46 -1.966 -20.525 -7.750 1.00 0.00 S ATOM 0 H CYS A 46 -4.944 -21.420 -5.337 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.481 -22.765 -6.062 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.549 -19.754 -5.542 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.089 -20.724 -5.514 1.00 0.00 H new ATOM 740 N THR A 47 -2.053 -23.005 -3.606 1.00 0.00 N ATOM 741 CA THR A 47 -1.958 -23.276 -2.174 1.00 0.00 C ATOM 742 C THR A 47 -0.609 -22.834 -1.615 1.00 0.00 C ATOM 743 O THR A 47 0.442 -23.141 -2.176 1.00 0.00 O ATOM 744 CB THR A 47 -2.150 -24.771 -1.902 1.00 0.00 C ATOM 745 OG1 THR A 47 -1.232 -25.517 -2.687 1.00 0.00 O ATOM 746 CG2 THR A 47 -3.579 -25.180 -2.261 1.00 0.00 C ATOM 0 H THR A 47 -1.439 -23.572 -4.191 1.00 0.00 H new ATOM 0 HA THR A 47 -2.745 -22.708 -1.679 1.00 0.00 H new ATOM 0 HB THR A 47 -1.972 -24.971 -0.845 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.355 -25.081 -2.667 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.713 -26.244 -2.066 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.284 -24.609 -1.656 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.761 -24.979 -3.317 1.00 0.00 H new ATOM 754 N CYS A 48 -0.654 -22.125 -0.492 1.00 0.00 N ATOM 755 CA CYS A 48 0.563 -21.654 0.161 1.00 0.00 C ATOM 756 C CYS A 48 0.568 -22.106 1.619 1.00 0.00 C ATOM 757 O CYS A 48 -0.491 -22.246 2.232 1.00 0.00 O ATOM 758 CB CYS A 48 0.646 -20.127 0.096 1.00 0.00 C ATOM 759 SG CYS A 48 -0.376 -19.516 -1.267 1.00 0.00 S ATOM 0 H CYS A 48 -1.517 -21.864 -0.016 1.00 0.00 H new ATOM 0 HA CYS A 48 1.426 -22.075 -0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.309 -19.695 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.681 -19.815 -0.045 1.00 0.00 H new ATOM 764 N TYR A 49 1.754 -22.334 2.175 1.00 0.00 N ATOM 765 CA TYR A 49 1.852 -22.768 3.562 1.00 0.00 C ATOM 766 C TYR A 49 2.835 -21.886 4.311 1.00 0.00 C ATOM 767 O TYR A 49 3.909 -21.586 3.804 1.00 0.00 O ATOM 768 CB TYR A 49 2.311 -24.226 3.626 1.00 0.00 C ATOM 769 CG TYR A 49 1.685 -24.999 2.492 1.00 0.00 C ATOM 770 CD1 TYR A 49 0.337 -25.369 2.560 1.00 0.00 C ATOM 771 CD2 TYR A 49 2.450 -25.346 1.371 1.00 0.00 C ATOM 772 CE1 TYR A 49 -0.246 -26.086 1.510 1.00 0.00 C ATOM 773 CE2 TYR A 49 1.866 -26.062 0.320 1.00 0.00 C ATOM 774 CZ TYR A 49 0.518 -26.433 0.389 1.00 0.00 C ATOM 775 OH TYR A 49 -0.059 -27.139 -0.646 1.00 0.00 O ATOM 0 H TYR A 49 2.647 -22.227 1.694 1.00 0.00 H new ATOM 0 HA TYR A 49 0.870 -22.685 4.027 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.398 -24.280 3.561 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.027 -24.667 4.582 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.253 -25.101 3.424 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.490 -25.061 1.318 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.286 -26.372 1.564 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.456 -26.328 -0.545 1.00 0.00 H new ATOM 0 HH TYR A 49 -0.394 -26.513 -1.322 1.00 0.00 H new ATOM 785 N PHE A 50 2.466 -21.468 5.516 1.00 0.00 N ATOM 786 CA PHE A 50 3.342 -20.608 6.301 1.00 0.00 C ATOM 787 C PHE A 50 4.136 -21.432 7.299 1.00 0.00 C ATOM 788 O PHE A 50 3.634 -21.805 8.358 1.00 0.00 O ATOM 789 CB PHE A 50 2.519 -19.554 7.044 1.00 0.00 C ATOM 790 CG PHE A 50 3.365 -18.862 8.098 1.00 0.00 C ATOM 791 CD1 PHE A 50 4.767 -18.824 7.988 1.00 0.00 C ATOM 792 CD2 PHE A 50 2.739 -18.254 9.194 1.00 0.00 C ATOM 793 CE1 PHE A 50 5.528 -18.180 8.972 1.00 0.00 C ATOM 794 CE2 PHE A 50 3.504 -17.612 10.175 1.00 0.00 C ATOM 795 CZ PHE A 50 4.897 -17.575 10.064 1.00 0.00 C ATOM 0 H PHE A 50 1.581 -21.706 5.965 1.00 0.00 H new ATOM 0 HA PHE A 50 4.034 -20.109 5.622 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.136 -18.818 6.337 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.655 -20.024 7.514 1.00 0.00 H new ATOM 0 HD1 PHE A 50 5.256 -19.291 7.146 1.00 0.00 H new ATOM 0 HD2 PHE A 50 1.663 -18.281 9.282 1.00 0.00 H new ATOM 0 HE1 PHE A 50 6.604 -18.151 8.887 1.00 0.00 H new ATOM 0 HE2 PHE A 50 3.017 -17.145 11.018 1.00 0.00 H new ATOM 0 HZ PHE A 50 5.486 -17.079 10.821 1.00 0.00 H new ATOM 805 N THR A 51 5.382 -21.711 6.942 1.00 0.00 N ATOM 806 CA THR A 51 6.258 -22.497 7.806 1.00 0.00 C ATOM 807 C THR A 51 6.129 -22.041 9.257 1.00 0.00 C ATOM 808 O THR A 51 6.606 -20.968 9.626 1.00 0.00 O ATOM 809 CB THR A 51 7.712 -22.354 7.350 1.00 0.00 C ATOM 810 OG1 THR A 51 7.790 -22.576 5.949 1.00 0.00 O ATOM 811 CG2 THR A 51 8.581 -23.380 8.080 1.00 0.00 C ATOM 0 H THR A 51 5.809 -21.408 6.067 1.00 0.00 H new ATOM 0 HA THR A 51 5.960 -23.543 7.738 1.00 0.00 H new ATOM 0 HB THR A 51 8.069 -21.350 7.580 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.667 -22.953 5.726 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.616 -23.277 7.755 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.520 -23.210 9.155 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.227 -24.385 7.851 1.00 0.00 H new ATOM 819 N THR A 52 5.478 -22.863 10.075 1.00 0.00 N ATOM 820 CA THR A 52 5.291 -22.536 11.484 1.00 0.00 C ATOM 821 C THR A 52 5.472 -23.777 12.352 1.00 0.00 C ATOM 822 O THR A 52 4.705 -24.734 12.251 1.00 0.00 O ATOM 823 CB THR A 52 3.891 -21.956 11.702 1.00 0.00 C ATOM 824 OG1 THR A 52 2.952 -22.683 10.922 1.00 0.00 O ATOM 825 CG2 THR A 52 3.873 -20.484 11.285 1.00 0.00 C ATOM 0 H THR A 52 5.074 -23.755 9.789 1.00 0.00 H new ATOM 0 HA THR A 52 6.040 -21.797 11.769 1.00 0.00 H new ATOM 0 HB THR A 52 3.626 -22.034 12.757 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.012 -22.396 9.987 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.875 -20.074 11.441 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.592 -19.927 11.885 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.138 -20.401 10.231 1.00 0.00 H new