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 37 GLN : amide:sc= -4.54! C(o=-3.6!,f=-17!) USER MOD Set 1.2: A 51 THR OG1 : rot 155:sc= 0.893 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -162:sc= 0.062 (180deg=0.0173) USER MOD Single : A 7 THR OG1 : rot 150:sc= -1.51 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -170:sc= -0.775 USER MOD Single : A 40 LYS NZ :NH3+ -163:sc= -0.489 (180deg=-1.11) USER MOD Single : A 45 LYS NZ :NH3+ 147:sc= 0.00346 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 47:sc= 0.0244 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.035 USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 0.182 -22.801 9.419 1.00 0.00 N ATOM 35 CA ILE A 3 -1.048 -22.301 8.813 1.00 0.00 C ATOM 36 C ILE A 3 -1.081 -22.604 7.314 1.00 0.00 C ATOM 37 O ILE A 3 -0.041 -22.669 6.660 1.00 0.00 O ATOM 38 CB ILE A 3 -1.172 -20.790 9.057 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.853 -20.014 7.773 1.00 0.00 C ATOM 40 CG2 ILE A 3 -0.191 -20.371 10.153 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.649 -18.534 8.106 1.00 0.00 C ATOM 0 HA ILE A 3 -1.894 -22.808 9.277 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.194 -20.566 9.364 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.044 -20.419 7.305 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.666 -20.127 7.056 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.277 -19.299 10.328 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.422 -20.908 11.073 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.826 -20.607 9.840 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.422 -17.984 7.193 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.558 -18.133 8.555 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.179 -18.430 8.807 1.00 0.00 H new ATOM 53 N LYS A 4 -2.286 -22.779 6.783 1.00 0.00 N ATOM 54 CA LYS A 4 -2.460 -23.067 5.364 1.00 0.00 C ATOM 55 C LYS A 4 -3.322 -21.991 4.710 1.00 0.00 C ATOM 56 O LYS A 4 -4.539 -21.960 4.896 1.00 0.00 O ATOM 57 CB LYS A 4 -3.120 -24.437 5.189 1.00 0.00 C ATOM 58 CG LYS A 4 -3.394 -24.692 3.704 1.00 0.00 C ATOM 59 CD LYS A 4 -4.904 -24.764 3.467 1.00 0.00 C ATOM 60 CE LYS A 4 -5.196 -24.594 1.975 1.00 0.00 C ATOM 61 NZ LYS A 4 -6.114 -25.676 1.522 1.00 0.00 N ATOM 0 H LYS A 4 -3.156 -22.727 7.313 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.481 -23.076 4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.472 -25.217 5.588 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.052 -24.477 5.753 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.958 -23.895 3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.922 -25.623 3.391 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.292 -25.720 3.818 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.410 -23.986 4.038 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.647 -23.619 1.791 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.267 -24.628 1.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.313 -25.561 0.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.667 -26.601 1.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.004 -25.623 2.057 1.00 0.00 H new ATOM 75 N LYS A 5 -2.683 -21.104 3.952 1.00 0.00 N ATOM 76 CA LYS A 5 -3.401 -20.024 3.283 1.00 0.00 C ATOM 77 C LYS A 5 -3.255 -20.132 1.768 1.00 0.00 C ATOM 78 O LYS A 5 -2.147 -20.270 1.250 1.00 0.00 O ATOM 79 CB LYS A 5 -2.866 -18.671 3.757 1.00 0.00 C ATOM 80 CG LYS A 5 -1.356 -18.606 3.518 1.00 0.00 C ATOM 81 CD LYS A 5 -1.073 -17.762 2.274 1.00 0.00 C ATOM 82 CE LYS A 5 -1.346 -16.287 2.580 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.309 -15.742 1.583 1.00 0.00 N ATOM 0 H LYS A 5 -1.677 -21.111 3.787 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.458 -20.107 3.536 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.365 -17.863 3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.083 -18.533 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.858 -18.173 4.385 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.954 -19.611 3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.037 -17.893 1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.700 -18.094 1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.751 -16.182 3.587 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.415 -15.720 2.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.265 -14.703 1.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.063 -16.092 0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.272 -16.050 1.826 1.00 0.00 H new ATOM 97 N ASP A 6 -4.382 -20.066 1.066 1.00 0.00 N ATOM 98 CA ASP A 6 -4.377 -20.157 -0.391 1.00 0.00 C ATOM 99 C ASP A 6 -5.025 -18.920 -1.009 1.00 0.00 C ATOM 100 O ASP A 6 -6.007 -18.397 -0.483 1.00 0.00 O ATOM 101 CB ASP A 6 -5.142 -21.406 -0.834 1.00 0.00 C ATOM 102 CG ASP A 6 -6.622 -21.258 -0.499 1.00 0.00 C ATOM 103 OD1 ASP A 6 -7.436 -21.565 -1.354 1.00 0.00 O ATOM 104 OD2 ASP A 6 -6.921 -20.840 0.607 1.00 0.00 O ATOM 0 H ASP A 6 -5.307 -19.950 1.480 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.343 -20.220 -0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.017 -21.558 -1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.735 -22.287 -0.338 1.00 0.00 H new ATOM 109 N THR A 7 -4.471 -18.456 -2.126 1.00 0.00 N ATOM 110 CA THR A 7 -5.012 -17.279 -2.799 1.00 0.00 C ATOM 111 C THR A 7 -5.671 -17.677 -4.123 1.00 0.00 C ATOM 112 O THR A 7 -5.470 -18.789 -4.608 1.00 0.00 O ATOM 113 CB THR A 7 -3.894 -16.267 -3.062 1.00 0.00 C ATOM 114 OG1 THR A 7 -3.985 -15.798 -4.401 1.00 0.00 O ATOM 115 CG2 THR A 7 -2.535 -16.933 -2.842 1.00 0.00 C ATOM 0 H THR A 7 -3.657 -18.871 -2.580 1.00 0.00 H new ATOM 0 HA THR A 7 -5.764 -16.825 -2.154 1.00 0.00 H new ATOM 0 HB THR A 7 -3.997 -15.427 -2.376 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.647 -14.879 -4.450 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.741 -16.210 -3.030 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.466 -17.289 -1.814 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.428 -17.776 -3.525 1.00 0.00 H new ATOM 123 N PRO A 8 -6.445 -16.796 -4.716 1.00 0.00 N ATOM 124 CA PRO A 8 -7.132 -17.066 -6.003 1.00 0.00 C ATOM 125 C PRO A 8 -6.339 -16.527 -7.193 1.00 0.00 C ATOM 126 O PRO A 8 -5.571 -15.576 -7.053 1.00 0.00 O ATOM 127 CB PRO A 8 -8.431 -16.287 -5.831 1.00 0.00 C ATOM 128 CG PRO A 8 -8.048 -15.080 -5.026 1.00 0.00 C ATOM 129 CD PRO A 8 -6.780 -15.446 -4.233 1.00 0.00 C ATOM 0 HA PRO A 8 -7.264 -18.128 -6.208 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.853 -16.002 -6.795 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.185 -16.883 -5.317 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.861 -14.226 -5.678 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.855 -14.796 -4.351 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.971 -14.740 -4.423 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.963 -15.439 -3.159 1.00 0.00 H new ATOM 137 N TYR A 9 -6.518 -17.146 -8.357 1.00 0.00 N ATOM 138 CA TYR A 9 -5.795 -16.716 -9.549 1.00 0.00 C ATOM 139 C TYR A 9 -6.528 -17.153 -10.813 1.00 0.00 C ATOM 140 O TYR A 9 -6.090 -18.066 -11.513 1.00 0.00 O ATOM 141 CB TYR A 9 -4.387 -17.314 -9.524 1.00 0.00 C ATOM 142 CG TYR A 9 -3.608 -16.866 -10.736 1.00 0.00 C ATOM 143 CD1 TYR A 9 -3.012 -15.599 -10.756 1.00 0.00 C ATOM 144 CD2 TYR A 9 -3.469 -17.722 -11.836 1.00 0.00 C ATOM 145 CE1 TYR A 9 -2.278 -15.188 -11.875 1.00 0.00 C ATOM 146 CE2 TYR A 9 -2.737 -17.311 -12.955 1.00 0.00 C ATOM 147 CZ TYR A 9 -2.141 -16.044 -12.975 1.00 0.00 C ATOM 148 OH TYR A 9 -1.416 -15.640 -14.078 1.00 0.00 O ATOM 0 H TYR A 9 -7.148 -17.935 -8.499 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.732 -15.628 -9.554 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.869 -17.006 -8.616 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.447 -18.402 -9.503 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.119 -14.939 -9.908 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.927 -18.700 -11.820 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.818 -14.211 -11.890 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.632 -17.971 -13.803 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.419 -16.353 -14.750 1.00 0.00 H new ATOM 303 N LYS A 17 2.352 -19.640 -12.660 1.00 0.00 N ATOM 304 CA LYS A 17 2.986 -20.266 -11.506 1.00 0.00 C ATOM 305 C LYS A 17 3.391 -19.209 -10.483 1.00 0.00 C ATOM 306 O LYS A 17 3.093 -19.333 -9.294 1.00 0.00 O ATOM 307 CB LYS A 17 4.222 -21.049 -11.954 1.00 0.00 C ATOM 308 CG LYS A 17 3.948 -21.698 -13.311 1.00 0.00 C ATOM 309 CD LYS A 17 4.766 -22.984 -13.436 1.00 0.00 C ATOM 310 CE LYS A 17 4.930 -23.342 -14.913 1.00 0.00 C ATOM 311 NZ LYS A 17 6.111 -22.624 -15.470 1.00 0.00 N ATOM 0 HA LYS A 17 2.273 -20.948 -11.044 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.082 -20.383 -12.024 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.469 -21.813 -11.217 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.885 -21.919 -13.412 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.208 -21.009 -14.115 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.743 -22.852 -12.972 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.269 -23.797 -12.907 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.059 -24.418 -15.025 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.031 -23.070 -15.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.223 -22.867 -16.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.970 -21.598 -15.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.966 -22.905 -14.949 1.00 0.00 H new ATOM 325 N SER A 18 4.066 -18.167 -10.954 1.00 0.00 N ATOM 326 CA SER A 18 4.503 -17.090 -10.073 1.00 0.00 C ATOM 327 C SER A 18 3.363 -16.107 -9.829 1.00 0.00 C ATOM 328 O SER A 18 2.860 -15.990 -8.714 1.00 0.00 O ATOM 329 CB SER A 18 5.686 -16.351 -10.696 1.00 0.00 C ATOM 330 OG SER A 18 6.889 -17.038 -10.380 1.00 0.00 O ATOM 0 H SER A 18 4.321 -18.045 -11.934 1.00 0.00 H new ATOM 0 HA SER A 18 4.808 -17.526 -9.121 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.562 -16.289 -11.777 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.729 -15.328 -10.321 1.00 0.00 H new ATOM 0 HG SER A 18 7.650 -16.567 -10.780 1.00 0.00 H new ATOM 336 N GLU A 19 2.963 -15.403 -10.884 1.00 0.00 N ATOM 337 CA GLU A 19 1.881 -14.431 -10.780 1.00 0.00 C ATOM 338 C GLU A 19 0.802 -14.938 -9.829 1.00 0.00 C ATOM 339 O GLU A 19 -0.002 -14.160 -9.313 1.00 0.00 O ATOM 340 CB GLU A 19 1.274 -14.179 -12.161 1.00 0.00 C ATOM 341 CG GLU A 19 0.608 -12.802 -12.185 1.00 0.00 C ATOM 342 CD GLU A 19 1.621 -11.739 -12.594 1.00 0.00 C ATOM 343 OE1 GLU A 19 1.361 -11.042 -13.561 1.00 0.00 O ATOM 344 OE2 GLU A 19 2.644 -11.638 -11.936 1.00 0.00 O ATOM 0 H GLU A 19 3.370 -15.487 -11.816 1.00 0.00 H new ATOM 0 HA GLU A 19 2.286 -13.498 -10.388 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.049 -14.233 -12.925 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.542 -14.952 -12.394 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.229 -12.806 -12.883 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.201 -12.569 -11.201 1.00 0.00 H new ATOM 351 N CYS A 20 0.795 -16.244 -9.598 1.00 0.00 N ATOM 352 CA CYS A 20 -0.183 -16.848 -8.702 1.00 0.00 C ATOM 353 C CYS A 20 0.404 -16.998 -7.304 1.00 0.00 C ATOM 354 O CYS A 20 -0.240 -16.663 -6.310 1.00 0.00 O ATOM 355 CB CYS A 20 -0.606 -18.214 -9.243 1.00 0.00 C ATOM 356 SG CYS A 20 -2.112 -18.756 -8.400 1.00 0.00 S ATOM 0 H CYS A 20 1.452 -16.903 -10.016 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.058 -16.200 -8.645 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.779 -18.154 -10.317 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.191 -18.941 -9.089 1.00 0.00 H new ATOM 361 N LEU A 21 1.637 -17.492 -7.236 1.00 0.00 N ATOM 362 CA LEU A 21 2.304 -17.666 -5.951 1.00 0.00 C ATOM 363 C LEU A 21 2.680 -16.305 -5.380 1.00 0.00 C ATOM 364 O LEU A 21 2.750 -16.127 -4.164 1.00 0.00 O ATOM 365 CB LEU A 21 3.564 -18.520 -6.120 1.00 0.00 C ATOM 366 CG LEU A 21 4.212 -18.747 -4.751 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.402 -19.777 -3.960 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.642 -19.259 -4.945 1.00 0.00 C ATOM 0 H LEU A 21 2.189 -17.776 -8.046 1.00 0.00 H new ATOM 0 HA LEU A 21 1.624 -18.172 -5.266 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.310 -19.476 -6.577 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.266 -18.023 -6.789 1.00 0.00 H new ATOM 0 HG LEU A 21 4.232 -17.807 -4.200 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.866 -19.936 -2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.385 -19.411 -3.821 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.377 -20.719 -4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.105 -19.421 -3.972 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.620 -20.198 -5.498 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.220 -18.522 -5.504 1.00 0.00 H new ATOM 380 N LYS A 22 2.909 -15.342 -6.268 1.00 0.00 N ATOM 381 CA LYS A 22 3.265 -13.996 -5.842 1.00 0.00 C ATOM 382 C LYS A 22 2.145 -13.411 -4.990 1.00 0.00 C ATOM 383 O LYS A 22 2.383 -12.920 -3.887 1.00 0.00 O ATOM 384 CB LYS A 22 3.507 -13.104 -7.063 1.00 0.00 C ATOM 385 CG LYS A 22 4.459 -11.966 -6.688 1.00 0.00 C ATOM 386 CD LYS A 22 4.980 -11.291 -7.962 1.00 0.00 C ATOM 387 CE LYS A 22 5.687 -9.986 -7.594 1.00 0.00 C ATOM 388 NZ LYS A 22 4.685 -8.884 -7.513 1.00 0.00 N ATOM 0 H LYS A 22 2.855 -15.468 -7.279 1.00 0.00 H new ATOM 0 HA LYS A 22 4.180 -14.043 -5.251 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.930 -13.692 -7.877 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.562 -12.697 -7.422 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.943 -11.237 -6.063 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.293 -12.354 -6.103 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.669 -11.956 -8.483 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.154 -11.090 -8.644 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.201 -10.095 -6.639 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.446 -9.748 -8.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.165 -7.996 -7.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.213 -8.775 -8.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.977 -9.111 -6.786 1.00 0.00 H new ATOM 402 N ALA A 23 0.921 -13.475 -5.507 1.00 0.00 N ATOM 403 CA ALA A 23 -0.229 -12.958 -4.780 1.00 0.00 C ATOM 404 C ALA A 23 -0.165 -13.395 -3.322 1.00 0.00 C ATOM 405 O ALA A 23 -0.360 -12.590 -2.411 1.00 0.00 O ATOM 406 CB ALA A 23 -1.525 -13.470 -5.415 1.00 0.00 C ATOM 0 H ALA A 23 0.703 -13.877 -6.419 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.213 -11.869 -4.828 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.380 -13.078 -4.864 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.578 -13.138 -6.452 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.541 -14.559 -5.382 1.00 0.00 H new ATOM 412 N CYS A 24 0.120 -14.677 -3.107 1.00 0.00 N ATOM 413 CA CYS A 24 0.217 -15.210 -1.753 1.00 0.00 C ATOM 414 C CYS A 24 1.198 -14.382 -0.930 1.00 0.00 C ATOM 415 O CYS A 24 0.981 -14.143 0.258 1.00 0.00 O ATOM 416 CB CYS A 24 0.683 -16.668 -1.791 1.00 0.00 C ATOM 417 SG CYS A 24 -0.288 -17.644 -0.617 1.00 0.00 S ATOM 0 H CYS A 24 0.286 -15.360 -3.846 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.769 -15.161 -1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.569 -17.071 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.742 -16.729 -1.542 1.00 0.00 H new ATOM 422 N ALA A 25 2.276 -13.943 -1.572 1.00 0.00 N ATOM 423 CA ALA A 25 3.283 -13.140 -0.891 1.00 0.00 C ATOM 424 C ALA A 25 2.780 -11.714 -0.691 1.00 0.00 C ATOM 425 O ALA A 25 3.338 -10.952 0.099 1.00 0.00 O ATOM 426 CB ALA A 25 4.573 -13.113 -1.713 1.00 0.00 C ATOM 0 H ALA A 25 2.473 -14.128 -2.555 1.00 0.00 H new ATOM 0 HA ALA A 25 3.481 -13.588 0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.321 -12.511 -1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.947 -14.129 -1.836 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.371 -12.680 -2.693 1.00 0.00 H new ATOM 432 N THR A 26 1.720 -11.362 -1.412 1.00 0.00 N ATOM 433 CA THR A 26 1.146 -10.025 -1.309 1.00 0.00 C ATOM 434 C THR A 26 0.004 -10.006 -0.297 1.00 0.00 C ATOM 435 O THR A 26 -0.439 -8.940 0.129 1.00 0.00 O ATOM 436 CB THR A 26 0.627 -9.572 -2.675 1.00 0.00 C ATOM 437 OG1 THR A 26 1.126 -10.440 -3.681 1.00 0.00 O ATOM 438 CG2 THR A 26 1.093 -8.142 -2.954 1.00 0.00 C ATOM 0 H THR A 26 1.244 -11.979 -2.070 1.00 0.00 H new ATOM 0 HA THR A 26 1.926 -9.342 -0.972 1.00 0.00 H new ATOM 0 HB THR A 26 -0.463 -9.602 -2.677 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.928 -10.065 -4.564 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.722 -7.822 -3.928 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.707 -7.476 -2.182 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.182 -8.107 -2.952 1.00 0.00 H new ATOM 543 N ARG A 35 4.995 -15.890 6.682 1.00 0.00 N ATOM 544 CA ARG A 35 3.597 -16.035 6.295 1.00 0.00 C ATOM 545 C ARG A 35 3.470 -16.984 5.112 1.00 0.00 C ATOM 546 O ARG A 35 2.389 -17.505 4.839 1.00 0.00 O ATOM 547 CB ARG A 35 2.980 -14.678 5.943 1.00 0.00 C ATOM 548 CG ARG A 35 3.373 -13.634 6.995 1.00 0.00 C ATOM 549 CD ARG A 35 3.754 -12.326 6.300 1.00 0.00 C ATOM 550 NE ARG A 35 3.680 -11.214 7.242 1.00 0.00 N ATOM 551 CZ ARG A 35 4.485 -10.162 7.129 1.00 0.00 C ATOM 552 NH1 ARG A 35 4.395 -9.176 7.980 1.00 0.00 N ATOM 553 NH2 ARG A 35 5.366 -10.114 6.168 1.00 0.00 N ATOM 0 HA ARG A 35 3.055 -16.450 7.145 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.320 -14.359 4.958 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.895 -14.765 5.893 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.544 -13.465 7.682 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.210 -13.999 7.590 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.763 -12.402 5.894 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.085 -12.145 5.459 1.00 0.00 H new ATOM 0 HE ARG A 35 2.999 -11.244 8.000 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.707 -9.213 8.732 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.013 -8.369 7.893 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.437 -10.884 5.503 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.983 -9.307 6.082 1.00 0.00 H new ATOM 567 N ILE A 36 4.581 -17.218 4.419 1.00 0.00 N ATOM 568 CA ILE A 36 4.570 -18.120 3.277 1.00 0.00 C ATOM 569 C ILE A 36 5.874 -18.902 3.203 1.00 0.00 C ATOM 570 O ILE A 36 5.901 -20.107 3.448 1.00 0.00 O ATOM 571 CB ILE A 36 4.375 -17.349 1.969 1.00 0.00 C ATOM 572 CG1 ILE A 36 3.563 -16.073 2.220 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.625 -18.236 0.978 1.00 0.00 C ATOM 574 CD1 ILE A 36 2.098 -16.440 2.461 1.00 0.00 C ATOM 0 H ILE A 36 5.488 -16.800 4.626 1.00 0.00 H new ATOM 0 HA ILE A 36 3.737 -18.810 3.411 1.00 0.00 H new ATOM 0 HB ILE A 36 5.350 -17.074 1.566 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.962 -15.539 3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.645 -15.403 1.364 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.481 -17.695 0.043 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.203 -19.140 0.789 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.654 -18.506 1.394 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.520 -15.533 2.640 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.703 -16.955 1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.025 -17.094 3.330 1.00 0.00 H new ATOM 586 N GLN A 37 6.954 -18.208 2.866 1.00 0.00 N ATOM 587 CA GLN A 37 8.253 -18.851 2.760 1.00 0.00 C ATOM 588 C GLN A 37 8.260 -19.851 1.606 1.00 0.00 C ATOM 589 O GLN A 37 9.248 -19.970 0.881 1.00 0.00 O ATOM 590 CB GLN A 37 8.579 -19.572 4.065 1.00 0.00 C ATOM 591 CG GLN A 37 10.041 -20.006 4.053 1.00 0.00 C ATOM 592 CD GLN A 37 10.159 -21.422 3.504 1.00 0.00 C ATOM 593 OE1 GLN A 37 9.891 -22.389 4.218 1.00 0.00 O ATOM 594 NE2 GLN A 37 10.545 -21.605 2.272 1.00 0.00 N ATOM 0 H GLN A 37 6.955 -17.208 2.663 1.00 0.00 H new ATOM 0 HA GLN A 37 9.007 -18.087 2.568 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.391 -18.914 4.913 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.931 -20.441 4.185 1.00 0.00 H new ATOM 0 HG2 GLN A 37 10.628 -19.320 3.442 1.00 0.00 H new ATOM 0 HG3 GLN A 37 10.450 -19.963 5.062 1.00 0.00 H new ATOM 0 HE21 GLN A 37 10.766 -20.803 1.682 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.625 -22.550 1.898 1.00 0.00 H new ATOM 603 N GLU A 38 7.151 -20.569 1.445 1.00 0.00 N ATOM 604 CA GLU A 38 7.040 -21.557 0.380 1.00 0.00 C ATOM 605 C GLU A 38 5.580 -21.890 0.112 1.00 0.00 C ATOM 606 O GLU A 38 4.766 -21.946 1.033 1.00 0.00 O ATOM 607 CB GLU A 38 7.781 -22.831 0.772 1.00 0.00 C ATOM 608 CG GLU A 38 7.716 -23.839 -0.376 1.00 0.00 C ATOM 609 CD GLU A 38 8.988 -24.679 -0.407 1.00 0.00 C ATOM 610 OE1 GLU A 38 9.855 -24.378 -1.211 1.00 0.00 O ATOM 611 OE2 GLU A 38 9.075 -25.615 0.372 1.00 0.00 O ATOM 0 H GLU A 38 6.323 -20.485 2.035 1.00 0.00 H new ATOM 0 HA GLU A 38 7.483 -21.138 -0.524 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.820 -22.601 1.008 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.337 -23.260 1.671 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.847 -24.485 -0.254 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.593 -23.315 -1.324 1.00 0.00 H new ATOM 618 N GLY A 39 5.255 -22.115 -1.154 1.00 0.00 N ATOM 619 CA GLY A 39 3.886 -22.444 -1.522 1.00 0.00 C ATOM 620 C GLY A 39 3.819 -23.172 -2.860 1.00 0.00 C ATOM 621 O GLY A 39 4.751 -23.116 -3.663 1.00 0.00 O ATOM 0 H GLY A 39 5.911 -22.076 -1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.441 -23.067 -0.746 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.294 -21.530 -1.575 1.00 0.00 H new ATOM 625 N LYS A 40 2.699 -23.848 -3.090 1.00 0.00 N ATOM 626 CA LYS A 40 2.485 -24.585 -4.330 1.00 0.00 C ATOM 627 C LYS A 40 1.330 -23.954 -5.108 1.00 0.00 C ATOM 628 O LYS A 40 0.185 -24.002 -4.659 1.00 0.00 O ATOM 629 CB LYS A 40 2.151 -26.044 -4.013 1.00 0.00 C ATOM 630 CG LYS A 40 3.445 -26.824 -3.777 1.00 0.00 C ATOM 631 CD LYS A 40 3.136 -28.321 -3.715 1.00 0.00 C ATOM 632 CE LYS A 40 3.671 -29.006 -4.974 1.00 0.00 C ATOM 633 NZ LYS A 40 3.208 -28.261 -6.180 1.00 0.00 N ATOM 0 H LYS A 40 1.922 -23.901 -2.431 1.00 0.00 H new ATOM 0 HA LYS A 40 3.393 -24.546 -4.932 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.515 -26.099 -3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.592 -26.487 -4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.155 -26.622 -4.579 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.913 -26.500 -2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.592 -28.761 -2.828 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.061 -28.478 -3.632 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.760 -29.038 -4.949 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.323 -30.038 -5.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.316 -28.862 -7.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.207 -28.002 -6.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.778 -27.399 -6.295 1.00 0.00 H new ATOM 647 N PRO A 41 1.592 -23.363 -6.249 1.00 0.00 N ATOM 648 CA PRO A 41 0.540 -22.713 -7.071 1.00 0.00 C ATOM 649 C PRO A 41 -0.021 -23.617 -8.165 1.00 0.00 C ATOM 650 O PRO A 41 0.548 -24.658 -8.494 1.00 0.00 O ATOM 651 CB PRO A 41 1.308 -21.563 -7.700 1.00 0.00 C ATOM 652 CG PRO A 41 2.669 -22.128 -7.957 1.00 0.00 C ATOM 653 CD PRO A 41 2.912 -23.205 -6.886 1.00 0.00 C ATOM 0 HA PRO A 41 -0.330 -22.432 -6.477 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.836 -21.226 -8.623 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.354 -20.702 -7.033 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.727 -22.557 -8.957 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.428 -21.348 -7.900 1.00 0.00 H new ATOM 0 HD2 PRO A 41 3.258 -24.139 -7.328 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.669 -22.892 -6.167 1.00 0.00 H new ATOM 661 N GLY A 42 -1.151 -23.190 -8.718 1.00 0.00 N ATOM 662 CA GLY A 42 -1.824 -23.928 -9.781 1.00 0.00 C ATOM 663 C GLY A 42 -2.785 -23.008 -10.531 1.00 0.00 C ATOM 664 O GLY A 42 -3.112 -21.922 -10.053 1.00 0.00 O ATOM 0 H GLY A 42 -1.624 -22.329 -8.445 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.088 -24.339 -10.472 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.370 -24.772 -9.359 1.00 0.00 H new ATOM 668 N PHE A 43 -3.230 -23.437 -11.706 1.00 0.00 N ATOM 669 CA PHE A 43 -4.145 -22.624 -12.503 1.00 0.00 C ATOM 670 C PHE A 43 -5.521 -22.536 -11.845 1.00 0.00 C ATOM 671 O PHE A 43 -6.120 -23.551 -11.493 1.00 0.00 O ATOM 672 CB PHE A 43 -4.285 -23.210 -13.910 1.00 0.00 C ATOM 673 CG PHE A 43 -5.232 -24.386 -13.883 1.00 0.00 C ATOM 674 CD1 PHE A 43 -5.008 -25.448 -12.997 1.00 0.00 C ATOM 675 CD2 PHE A 43 -6.331 -24.419 -14.750 1.00 0.00 C ATOM 676 CE1 PHE A 43 -5.884 -26.541 -12.980 1.00 0.00 C ATOM 677 CE2 PHE A 43 -7.206 -25.512 -14.731 1.00 0.00 C ATOM 678 CZ PHE A 43 -6.982 -26.573 -13.847 1.00 0.00 C ATOM 0 H PHE A 43 -2.977 -24.332 -12.125 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.728 -21.619 -12.568 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.656 -22.448 -14.596 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.310 -23.525 -14.281 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.161 -25.424 -12.328 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.504 -23.601 -15.434 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -5.712 -27.360 -12.297 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.054 -25.536 -15.399 1.00 0.00 H new ATOM 0 HZ PHE A 43 -7.656 -27.417 -13.834 1.00 0.00 H new ATOM 688 N PHE A 44 -6.013 -21.307 -11.692 1.00 0.00 N ATOM 689 CA PHE A 44 -7.322 -21.075 -11.088 1.00 0.00 C ATOM 690 C PHE A 44 -7.313 -21.398 -9.596 1.00 0.00 C ATOM 691 O PHE A 44 -8.369 -21.493 -8.971 1.00 0.00 O ATOM 692 CB PHE A 44 -8.382 -21.927 -11.782 1.00 0.00 C ATOM 693 CG PHE A 44 -9.752 -21.475 -11.340 1.00 0.00 C ATOM 694 CD1 PHE A 44 -10.399 -22.137 -10.290 1.00 0.00 C ATOM 695 CD2 PHE A 44 -10.372 -20.394 -11.975 1.00 0.00 C ATOM 696 CE1 PHE A 44 -11.669 -21.717 -9.876 1.00 0.00 C ATOM 697 CE2 PHE A 44 -11.642 -19.973 -11.561 1.00 0.00 C ATOM 698 CZ PHE A 44 -12.290 -20.635 -10.511 1.00 0.00 C ATOM 0 H PHE A 44 -5.525 -20.458 -11.978 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.559 -20.018 -11.212 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.288 -21.835 -12.864 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.237 -22.979 -11.537 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -9.919 -22.971 -9.800 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -9.871 -19.884 -12.785 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -12.169 -22.228 -9.067 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -12.121 -19.138 -12.051 1.00 0.00 H new ATOM 0 HZ PHE A 44 -13.269 -20.311 -10.191 1.00 0.00 H new ATOM 708 N LYS A 45 -6.123 -21.562 -9.028 1.00 0.00 N ATOM 709 CA LYS A 45 -6.009 -21.867 -7.607 1.00 0.00 C ATOM 710 C LYS A 45 -4.546 -21.982 -7.191 1.00 0.00 C ATOM 711 O LYS A 45 -3.699 -22.421 -7.971 1.00 0.00 O ATOM 712 CB LYS A 45 -6.741 -23.174 -7.289 1.00 0.00 C ATOM 713 CG LYS A 45 -6.272 -24.276 -8.243 1.00 0.00 C ATOM 714 CD LYS A 45 -7.171 -25.506 -8.086 1.00 0.00 C ATOM 715 CE LYS A 45 -7.039 -26.398 -9.324 1.00 0.00 C ATOM 716 NZ LYS A 45 -8.219 -26.197 -10.214 1.00 0.00 N ATOM 0 H LYS A 45 -5.234 -21.490 -9.523 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.466 -21.051 -7.047 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.549 -23.467 -6.257 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.817 -23.031 -7.385 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.304 -23.918 -9.272 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.236 -24.540 -8.029 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.890 -26.063 -7.192 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.208 -25.197 -7.956 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.121 -26.159 -9.861 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.970 -27.444 -9.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.928 -26.306 -11.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.949 -26.902 -9.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.604 -25.242 -10.070 1.00 0.00 H new ATOM 730 N CYS A 46 -4.253 -21.581 -5.957 1.00 0.00 N ATOM 731 CA CYS A 46 -2.887 -21.640 -5.450 1.00 0.00 C ATOM 732 C CYS A 46 -2.874 -21.761 -3.931 1.00 0.00 C ATOM 733 O CYS A 46 -3.396 -20.898 -3.226 1.00 0.00 O ATOM 734 CB CYS A 46 -2.125 -20.379 -5.856 1.00 0.00 C ATOM 735 SG CYS A 46 -1.598 -20.524 -7.579 1.00 0.00 S ATOM 0 H CYS A 46 -4.937 -21.215 -5.295 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.406 -22.519 -5.879 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.759 -19.501 -5.731 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.258 -20.241 -5.210 1.00 0.00 H new ATOM 740 N THR A 47 -2.266 -22.831 -3.434 1.00 0.00 N ATOM 741 CA THR A 47 -2.180 -23.051 -1.996 1.00 0.00 C ATOM 742 C THR A 47 -0.753 -22.824 -1.508 1.00 0.00 C ATOM 743 O THR A 47 0.201 -23.336 -2.094 1.00 0.00 O ATOM 744 CB THR A 47 -2.609 -24.477 -1.655 1.00 0.00 C ATOM 745 OG1 THR A 47 -2.011 -25.380 -2.573 1.00 0.00 O ATOM 746 CG2 THR A 47 -4.130 -24.591 -1.738 1.00 0.00 C ATOM 0 H THR A 47 -1.828 -23.556 -4.002 1.00 0.00 H new ATOM 0 HA THR A 47 -2.845 -22.344 -1.501 1.00 0.00 H new ATOM 0 HB THR A 47 -2.287 -24.721 -0.643 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.058 -25.171 -2.663 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.432 -25.609 -1.494 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.586 -23.898 -1.031 1.00 0.00 H new ATOM 0 HG23 THR A 47 -4.459 -24.347 -2.748 1.00 0.00 H new ATOM 754 N CYS A 48 -0.613 -22.061 -0.431 1.00 0.00 N ATOM 755 CA CYS A 48 0.705 -21.781 0.126 1.00 0.00 C ATOM 756 C CYS A 48 0.756 -22.170 1.599 1.00 0.00 C ATOM 757 O CYS A 48 -0.282 -22.332 2.242 1.00 0.00 O ATOM 758 CB CYS A 48 1.038 -20.296 -0.026 1.00 0.00 C ATOM 759 SG CYS A 48 -0.068 -19.550 -1.250 1.00 0.00 S ATOM 0 H CYS A 48 -1.388 -21.628 0.071 1.00 0.00 H new ATOM 0 HA CYS A 48 1.441 -22.371 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.931 -19.789 0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.076 -20.175 -0.337 1.00 0.00 H new ATOM 764 N TYR A 49 1.965 -22.313 2.133 1.00 0.00 N ATOM 765 CA TYR A 49 2.125 -22.678 3.535 1.00 0.00 C ATOM 766 C TYR A 49 3.105 -21.730 4.207 1.00 0.00 C ATOM 767 O TYR A 49 4.042 -21.249 3.575 1.00 0.00 O ATOM 768 CB TYR A 49 2.636 -24.116 3.648 1.00 0.00 C ATOM 769 CG TYR A 49 1.504 -25.075 3.365 1.00 0.00 C ATOM 770 CD1 TYR A 49 0.902 -25.779 4.415 1.00 0.00 C ATOM 771 CD2 TYR A 49 1.060 -25.262 2.052 1.00 0.00 C ATOM 772 CE1 TYR A 49 -0.146 -26.669 4.150 1.00 0.00 C ATOM 773 CE2 TYR A 49 0.012 -26.152 1.787 1.00 0.00 C ATOM 774 CZ TYR A 49 -0.591 -26.855 2.836 1.00 0.00 C ATOM 775 OH TYR A 49 -1.623 -27.733 2.574 1.00 0.00 O ATOM 0 H TYR A 49 2.839 -22.183 1.623 1.00 0.00 H new ATOM 0 HA TYR A 49 1.157 -22.605 4.032 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.451 -24.280 2.943 1.00 0.00 H new ATOM 0 HB3 TYR A 49 3.037 -24.294 4.646 1.00 0.00 H new ATOM 0 HD1 TYR A 49 1.246 -25.636 5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 49 1.526 -24.720 1.242 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -0.611 -27.212 4.960 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -0.331 -26.296 0.773 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.808 -27.742 1.612 1.00 0.00 H new ATOM 785 N PHE A 50 2.885 -21.458 5.488 1.00 0.00 N ATOM 786 CA PHE A 50 3.766 -20.556 6.219 1.00 0.00 C ATOM 787 C PHE A 50 4.770 -21.351 7.044 1.00 0.00 C ATOM 788 O PHE A 50 4.448 -21.851 8.121 1.00 0.00 O ATOM 789 CB PHE A 50 2.939 -19.648 7.135 1.00 0.00 C ATOM 790 CG PHE A 50 3.833 -18.945 8.138 1.00 0.00 C ATOM 791 CD1 PHE A 50 3.293 -18.501 9.351 1.00 0.00 C ATOM 792 CD2 PHE A 50 5.194 -18.729 7.861 1.00 0.00 C ATOM 793 CE1 PHE A 50 4.104 -17.848 10.286 1.00 0.00 C ATOM 794 CE2 PHE A 50 6.003 -18.076 8.798 1.00 0.00 C ATOM 795 CZ PHE A 50 5.458 -17.634 10.009 1.00 0.00 C ATOM 0 H PHE A 50 2.115 -21.843 6.036 1.00 0.00 H new ATOM 0 HA PHE A 50 4.311 -19.941 5.503 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.403 -18.910 6.537 1.00 0.00 H new ATOM 0 HB3 PHE A 50 2.188 -20.239 7.660 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.247 -18.663 9.566 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.615 -19.067 6.926 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.684 -17.509 11.222 1.00 0.00 H new ATOM 0 HE2 PHE A 50 7.049 -17.913 8.586 1.00 0.00 H new ATOM 0 HZ PHE A 50 6.083 -17.128 10.730 1.00 0.00 H new ATOM 805 N THR A 51 5.988 -21.468 6.526 1.00 0.00 N ATOM 806 CA THR A 51 7.034 -22.211 7.223 1.00 0.00 C ATOM 807 C THR A 51 7.493 -21.454 8.465 1.00 0.00 C ATOM 808 O THR A 51 8.467 -20.706 8.421 1.00 0.00 O ATOM 809 CB THR A 51 8.229 -22.435 6.292 1.00 0.00 C ATOM 810 OG1 THR A 51 7.789 -23.077 5.105 1.00 0.00 O ATOM 811 CG2 THR A 51 9.270 -23.309 6.993 1.00 0.00 C ATOM 0 H THR A 51 6.275 -21.063 5.635 1.00 0.00 H new ATOM 0 HA THR A 51 6.625 -23.174 7.527 1.00 0.00 H new ATOM 0 HB THR A 51 8.678 -21.474 6.040 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.409 -22.874 4.374 1.00 0.00 H new ATOM 0 HG21 THR A 51 10.119 -23.467 6.328 1.00 0.00 H new ATOM 0 HG22 THR A 51 9.608 -22.813 7.903 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.825 -24.271 7.248 1.00 0.00 H new ATOM 819 N THR A 52 6.785 -21.656 9.573 1.00 0.00 N ATOM 820 CA THR A 52 7.140 -20.983 10.821 1.00 0.00 C ATOM 821 C THR A 52 7.989 -21.898 11.698 1.00 0.00 C ATOM 822 O THR A 52 7.566 -22.996 12.059 1.00 0.00 O ATOM 823 CB THR A 52 5.879 -20.563 11.587 1.00 0.00 C ATOM 824 OG1 THR A 52 5.871 -21.193 12.859 1.00 0.00 O ATOM 825 CG2 THR A 52 4.629 -20.971 10.807 1.00 0.00 C ATOM 0 H THR A 52 5.973 -22.271 9.634 1.00 0.00 H new ATOM 0 HA THR A 52 7.716 -20.092 10.571 1.00 0.00 H new ATOM 0 HB THR A 52 5.880 -19.480 11.712 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.067 -20.926 13.351 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.740 -20.668 11.360 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.633 -20.484 9.832 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.621 -22.053 10.672 1.00 0.00 H new