USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=12 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 180:sc= 0 USER MOD Set 1.2: A 49 TYR OH : rot 165:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 154:sc= -0.026 (180deg=-0.318) USER MOD Single : A 5 LYS NZ :NH3+ 154:sc= -0.322 (180deg=-1.53!) USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.85 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+ -167:sc= 0 (180deg=-0.0805) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.31 X(o=-0.31,f=-0.071) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 154:sc= -0.274 (180deg=-1.35!) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.781 USER MOD Single : A 52 THR OG1 : rot -75:sc= 0.644 USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 0.658 -24.495 8.649 1.00 0.00 N ATOM 35 CA ILE A 3 -0.579 -23.779 8.358 1.00 0.00 C ATOM 36 C ILE A 3 -0.865 -23.804 6.856 1.00 0.00 C ATOM 37 O ILE A 3 0.052 -23.927 6.044 1.00 0.00 O ATOM 38 CB ILE A 3 -0.468 -22.333 8.864 1.00 0.00 C ATOM 39 CG1 ILE A 3 -1.052 -21.359 7.833 1.00 0.00 C ATOM 40 CG2 ILE A 3 1.004 -21.992 9.100 1.00 0.00 C ATOM 41 CD1 ILE A 3 -1.145 -19.963 8.451 1.00 0.00 C ATOM 0 HA ILE A 3 -1.407 -24.269 8.870 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.028 -22.241 9.795 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.423 -21.334 6.943 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.039 -21.695 7.517 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.087 -20.966 9.459 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.420 -22.672 9.844 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.556 -22.095 8.166 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.560 -19.269 7.720 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.791 -19.996 9.328 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.150 -19.628 8.746 1.00 0.00 H new ATOM 53 N LYS A 4 -2.141 -23.692 6.498 1.00 0.00 N ATOM 54 CA LYS A 4 -2.533 -23.711 5.093 1.00 0.00 C ATOM 55 C LYS A 4 -2.986 -22.327 4.633 1.00 0.00 C ATOM 56 O LYS A 4 -3.967 -21.783 5.139 1.00 0.00 O ATOM 57 CB LYS A 4 -3.669 -24.716 4.883 1.00 0.00 C ATOM 58 CG LYS A 4 -3.340 -26.020 5.615 1.00 0.00 C ATOM 59 CD LYS A 4 -4.199 -27.154 5.050 1.00 0.00 C ATOM 60 CE LYS A 4 -4.650 -28.068 6.192 1.00 0.00 C ATOM 61 NZ LYS A 4 -5.666 -27.363 7.023 1.00 0.00 N ATOM 0 H LYS A 4 -2.914 -23.588 7.155 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.666 -24.007 4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.607 -24.304 5.256 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.806 -24.909 3.819 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.283 -26.258 5.499 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.526 -25.907 6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.067 -26.745 4.533 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.630 -27.725 4.316 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.070 -28.990 5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.794 -28.349 6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.278 -28.062 7.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.186 -26.786 7.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.244 -26.748 6.416 1.00 0.00 H new ATOM 75 N LYS A 5 -2.267 -21.771 3.662 1.00 0.00 N ATOM 76 CA LYS A 5 -2.601 -20.454 3.124 1.00 0.00 C ATOM 77 C LYS A 5 -2.728 -20.526 1.604 1.00 0.00 C ATOM 78 O LYS A 5 -1.727 -20.613 0.893 1.00 0.00 O ATOM 79 CB LYS A 5 -1.515 -19.443 3.502 1.00 0.00 C ATOM 80 CG LYS A 5 -1.929 -18.046 3.033 1.00 0.00 C ATOM 81 CD LYS A 5 -3.254 -17.657 3.694 1.00 0.00 C ATOM 82 CE LYS A 5 -3.319 -16.138 3.860 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.601 -15.481 2.729 1.00 0.00 N ATOM 0 H LYS A 5 -1.452 -22.209 3.232 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.553 -20.133 3.548 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.362 -19.445 4.581 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.566 -19.725 3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.156 -17.321 3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.033 -18.031 1.948 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.090 -18.002 3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.344 -18.143 4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.358 -15.809 3.885 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.869 -15.846 4.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.989 -14.528 2.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.588 -15.410 2.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.724 -16.046 1.865 1.00 0.00 H new ATOM 97 N ASP A 6 -3.962 -20.502 1.112 1.00 0.00 N ATOM 98 CA ASP A 6 -4.203 -20.581 -0.325 1.00 0.00 C ATOM 99 C ASP A 6 -4.959 -19.353 -0.829 1.00 0.00 C ATOM 100 O ASP A 6 -5.915 -18.901 -0.199 1.00 0.00 O ATOM 101 CB ASP A 6 -5.017 -21.838 -0.640 1.00 0.00 C ATOM 102 CG ASP A 6 -6.412 -21.720 -0.037 1.00 0.00 C ATOM 103 OD1 ASP A 6 -7.361 -22.070 -0.718 1.00 0.00 O ATOM 104 OD2 ASP A 6 -6.511 -21.280 1.097 1.00 0.00 O ATOM 0 H ASP A 6 -4.805 -20.429 1.681 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.237 -20.622 -0.828 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.089 -21.974 -1.719 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.512 -22.718 -0.241 1.00 0.00 H new ATOM 109 N THR A 7 -4.530 -18.825 -1.973 1.00 0.00 N ATOM 110 CA THR A 7 -5.184 -17.657 -2.556 1.00 0.00 C ATOM 111 C THR A 7 -5.783 -18.013 -3.920 1.00 0.00 C ATOM 112 O THR A 7 -5.464 -19.060 -4.484 1.00 0.00 O ATOM 113 CB THR A 7 -4.178 -16.507 -2.704 1.00 0.00 C ATOM 114 OG1 THR A 7 -4.832 -15.275 -2.432 1.00 0.00 O ATOM 115 CG2 THR A 7 -3.615 -16.482 -4.127 1.00 0.00 C ATOM 0 H THR A 7 -3.740 -19.183 -2.510 1.00 0.00 H new ATOM 0 HA THR A 7 -5.988 -17.337 -1.893 1.00 0.00 H new ATOM 0 HB THR A 7 -3.359 -16.654 -2.000 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.193 -14.538 -2.524 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.902 -15.663 -4.222 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.112 -17.426 -4.336 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.429 -16.339 -4.838 1.00 0.00 H new ATOM 123 N PRO A 8 -6.632 -17.173 -4.462 1.00 0.00 N ATOM 124 CA PRO A 8 -7.273 -17.411 -5.781 1.00 0.00 C ATOM 125 C PRO A 8 -6.527 -16.705 -6.912 1.00 0.00 C ATOM 126 O PRO A 8 -5.850 -15.703 -6.687 1.00 0.00 O ATOM 127 CB PRO A 8 -8.643 -16.778 -5.577 1.00 0.00 C ATOM 128 CG PRO A 8 -8.392 -15.603 -4.678 1.00 0.00 C ATOM 129 CD PRO A 8 -7.106 -15.904 -3.887 1.00 0.00 C ATOM 0 HA PRO A 8 -7.293 -18.463 -6.066 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.079 -16.464 -6.525 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.340 -17.482 -5.123 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.280 -14.689 -5.261 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.233 -15.449 -4.002 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.368 -15.110 -4.005 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.305 -15.998 -2.819 1.00 0.00 H new ATOM 137 N TYR A 9 -6.647 -17.238 -8.126 1.00 0.00 N ATOM 138 CA TYR A 9 -5.969 -16.647 -9.273 1.00 0.00 C ATOM 139 C TYR A 9 -6.522 -17.219 -10.572 1.00 0.00 C ATOM 140 O TYR A 9 -5.858 -17.996 -11.257 1.00 0.00 O ATOM 141 CB TYR A 9 -4.468 -16.922 -9.169 1.00 0.00 C ATOM 142 CG TYR A 9 -3.751 -16.363 -10.373 1.00 0.00 C ATOM 143 CD1 TYR A 9 -3.411 -15.006 -10.416 1.00 0.00 C ATOM 144 CD2 TYR A 9 -3.417 -17.203 -11.442 1.00 0.00 C ATOM 145 CE1 TYR A 9 -2.736 -14.489 -11.528 1.00 0.00 C ATOM 146 CE2 TYR A 9 -2.744 -16.687 -12.554 1.00 0.00 C ATOM 147 CZ TYR A 9 -2.405 -15.328 -12.598 1.00 0.00 C ATOM 148 OH TYR A 9 -1.740 -14.819 -13.695 1.00 0.00 O ATOM 0 H TYR A 9 -7.201 -18.068 -8.338 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.141 -15.571 -9.275 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.071 -16.472 -8.259 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.292 -17.995 -9.098 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.669 -14.358 -9.592 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.679 -18.250 -11.408 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.471 -13.443 -11.560 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.486 -17.335 -13.378 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.586 -15.535 -14.346 1.00 0.00 H new ATOM 303 N LYS A 17 1.763 -19.787 -13.098 1.00 0.00 N ATOM 304 CA LYS A 17 1.661 -20.304 -11.737 1.00 0.00 C ATOM 305 C LYS A 17 2.354 -19.378 -10.741 1.00 0.00 C ATOM 306 O LYS A 17 1.870 -19.180 -9.626 1.00 0.00 O ATOM 307 CB LYS A 17 2.290 -21.696 -11.663 1.00 0.00 C ATOM 308 CG LYS A 17 3.159 -21.928 -12.901 1.00 0.00 C ATOM 309 CD LYS A 17 4.104 -23.104 -12.649 1.00 0.00 C ATOM 310 CE LYS A 17 5.470 -22.575 -12.206 1.00 0.00 C ATOM 311 NZ LYS A 17 6.089 -23.535 -11.250 1.00 0.00 N ATOM 0 HA LYS A 17 0.604 -20.361 -11.475 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.893 -21.787 -10.760 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.511 -22.456 -11.604 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.529 -22.133 -13.767 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.732 -21.030 -13.129 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.690 -23.759 -11.883 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.209 -23.700 -13.555 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.118 -22.440 -13.072 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.358 -21.598 -11.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.017 -23.175 -10.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.473 -23.643 -10.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.209 -24.458 -11.714 1.00 0.00 H new ATOM 325 N SER A 18 3.490 -18.819 -11.144 1.00 0.00 N ATOM 326 CA SER A 18 4.238 -17.920 -10.269 1.00 0.00 C ATOM 327 C SER A 18 3.448 -16.643 -10.004 1.00 0.00 C ATOM 328 O SER A 18 3.304 -16.217 -8.859 1.00 0.00 O ATOM 329 CB SER A 18 5.581 -17.566 -10.908 1.00 0.00 C ATOM 330 OG SER A 18 6.597 -17.596 -9.913 1.00 0.00 O ATOM 0 H SER A 18 3.911 -18.969 -12.061 1.00 0.00 H new ATOM 0 HA SER A 18 4.409 -18.430 -9.321 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.815 -18.272 -11.705 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.531 -16.577 -11.363 1.00 0.00 H new ATOM 0 HG SER A 18 7.460 -17.371 -10.320 1.00 0.00 H new ATOM 336 N GLU A 19 2.938 -16.037 -11.071 1.00 0.00 N ATOM 337 CA GLU A 19 2.163 -14.806 -10.943 1.00 0.00 C ATOM 338 C GLU A 19 1.109 -14.946 -9.856 1.00 0.00 C ATOM 339 O GLU A 19 0.598 -13.953 -9.337 1.00 0.00 O ATOM 340 CB GLU A 19 1.479 -14.479 -12.271 1.00 0.00 C ATOM 341 CG GLU A 19 0.904 -13.061 -12.218 1.00 0.00 C ATOM 342 CD GLU A 19 1.495 -12.215 -13.341 1.00 0.00 C ATOM 343 OE1 GLU A 19 1.739 -12.764 -14.403 1.00 0.00 O ATOM 344 OE2 GLU A 19 1.692 -11.031 -13.122 1.00 0.00 O ATOM 0 H GLU A 19 3.045 -16.374 -12.028 1.00 0.00 H new ATOM 0 HA GLU A 19 2.845 -14.000 -10.673 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.194 -14.562 -13.090 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.684 -15.198 -12.468 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.181 -13.096 -12.311 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.126 -12.606 -11.253 1.00 0.00 H new ATOM 351 N CYS A 20 0.783 -16.187 -9.516 1.00 0.00 N ATOM 352 CA CYS A 20 -0.217 -16.448 -8.490 1.00 0.00 C ATOM 353 C CYS A 20 0.439 -16.568 -7.121 1.00 0.00 C ATOM 354 O CYS A 20 0.001 -15.944 -6.154 1.00 0.00 O ATOM 355 CB CYS A 20 -0.969 -17.740 -8.809 1.00 0.00 C ATOM 356 SG CYS A 20 -2.258 -18.002 -7.568 1.00 0.00 S ATOM 0 H CYS A 20 1.194 -17.023 -9.933 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.918 -15.613 -8.474 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.412 -17.681 -9.803 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.279 -18.584 -8.817 1.00 0.00 H new ATOM 361 N LEU A 21 1.490 -17.375 -7.045 1.00 0.00 N ATOM 362 CA LEU A 21 2.195 -17.566 -5.784 1.00 0.00 C ATOM 363 C LEU A 21 2.511 -16.216 -5.152 1.00 0.00 C ATOM 364 O LEU A 21 2.444 -16.059 -3.933 1.00 0.00 O ATOM 365 CB LEU A 21 3.493 -18.344 -6.018 1.00 0.00 C ATOM 366 CG LEU A 21 3.874 -19.110 -4.748 1.00 0.00 C ATOM 367 CD1 LEU A 21 5.182 -19.868 -4.983 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.064 -18.125 -3.591 1.00 0.00 C ATOM 0 H LEU A 21 1.869 -17.902 -7.832 1.00 0.00 H new ATOM 0 HA LEU A 21 1.556 -18.135 -5.109 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.367 -19.038 -6.849 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.294 -17.658 -6.294 1.00 0.00 H new ATOM 0 HG LEU A 21 3.080 -19.815 -4.501 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.454 -20.413 -4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.052 -20.571 -5.806 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.973 -19.160 -5.231 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.335 -18.672 -2.688 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.857 -17.420 -3.840 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.135 -17.581 -3.420 1.00 0.00 H new ATOM 380 N LYS A 22 2.853 -15.242 -5.991 1.00 0.00 N ATOM 381 CA LYS A 22 3.173 -13.908 -5.499 1.00 0.00 C ATOM 382 C LYS A 22 1.964 -13.312 -4.789 1.00 0.00 C ATOM 383 O LYS A 22 2.080 -12.786 -3.682 1.00 0.00 O ATOM 384 CB LYS A 22 3.590 -13.005 -6.663 1.00 0.00 C ATOM 385 CG LYS A 22 4.574 -11.944 -6.159 1.00 0.00 C ATOM 386 CD LYS A 22 5.244 -11.258 -7.353 1.00 0.00 C ATOM 387 CE LYS A 22 6.749 -11.147 -7.099 1.00 0.00 C ATOM 388 NZ LYS A 22 6.989 -10.267 -5.920 1.00 0.00 N ATOM 0 H LYS A 22 2.915 -15.350 -7.003 1.00 0.00 H new ATOM 0 HA LYS A 22 4.000 -13.981 -4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.052 -13.600 -7.451 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.713 -12.526 -7.098 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.050 -11.207 -5.550 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.328 -12.406 -5.522 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.059 -11.827 -8.264 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.816 -10.267 -7.504 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.173 -12.135 -6.921 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.248 -10.740 -7.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.996 -10.012 -5.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.416 -9.403 -6.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.722 -10.771 -5.050 1.00 0.00 H new ATOM 402 N ALA A 23 0.802 -13.404 -5.429 1.00 0.00 N ATOM 403 CA ALA A 23 -0.422 -12.876 -4.841 1.00 0.00 C ATOM 404 C ALA A 23 -0.569 -13.360 -3.403 1.00 0.00 C ATOM 405 O ALA A 23 -1.241 -12.725 -2.589 1.00 0.00 O ATOM 406 CB ALA A 23 -1.632 -13.331 -5.662 1.00 0.00 C ATOM 0 H ALA A 23 0.683 -13.835 -6.346 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.370 -11.787 -4.845 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.544 -12.933 -5.217 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.537 -12.964 -6.684 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.678 -14.420 -5.670 1.00 0.00 H new ATOM 412 N CYS A 24 0.064 -14.488 -3.096 1.00 0.00 N ATOM 413 CA CYS A 24 0.000 -15.048 -1.752 1.00 0.00 C ATOM 414 C CYS A 24 1.041 -14.392 -0.851 1.00 0.00 C ATOM 415 O CYS A 24 0.765 -14.076 0.307 1.00 0.00 O ATOM 416 CB CYS A 24 0.244 -16.558 -1.804 1.00 0.00 C ATOM 417 SG CYS A 24 -0.976 -17.402 -0.763 1.00 0.00 S ATOM 0 H CYS A 24 0.624 -15.029 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.992 -14.855 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.170 -16.914 -2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.253 -16.787 -1.459 1.00 0.00 H new ATOM 422 N ALA A 25 2.238 -14.187 -1.393 1.00 0.00 N ATOM 423 CA ALA A 25 3.315 -13.565 -0.632 1.00 0.00 C ATOM 424 C ALA A 25 3.039 -12.078 -0.426 1.00 0.00 C ATOM 425 O ALA A 25 3.442 -11.495 0.580 1.00 0.00 O ATOM 426 CB ALA A 25 4.645 -13.741 -1.369 1.00 0.00 C ATOM 0 H ALA A 25 2.485 -14.441 -2.350 1.00 0.00 H new ATOM 0 HA ALA A 25 3.372 -14.050 0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.444 -13.274 -0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.857 -14.804 -1.488 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.582 -13.271 -2.351 1.00 0.00 H new ATOM 432 N THR A 26 2.352 -11.470 -1.388 1.00 0.00 N ATOM 433 CA THR A 26 2.029 -10.050 -1.303 1.00 0.00 C ATOM 434 C THR A 26 0.823 -9.827 -0.395 1.00 0.00 C ATOM 435 O THR A 26 0.555 -8.704 0.032 1.00 0.00 O ATOM 436 CB THR A 26 1.730 -9.502 -2.700 1.00 0.00 C ATOM 437 OG1 THR A 26 2.054 -8.120 -2.741 1.00 0.00 O ATOM 438 CG2 THR A 26 0.247 -9.691 -3.021 1.00 0.00 C ATOM 0 H THR A 26 2.010 -11.934 -2.230 1.00 0.00 H new ATOM 0 HA THR A 26 2.886 -9.524 -0.881 1.00 0.00 H new ATOM 0 HB THR A 26 2.327 -10.039 -3.437 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.865 -7.766 -3.635 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.037 -9.300 -4.017 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.000 -10.752 -2.989 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.355 -9.156 -2.287 1.00 0.00 H new ATOM 543 N ARG A 35 4.327 -15.533 6.681 1.00 0.00 N ATOM 544 CA ARG A 35 2.936 -15.680 6.270 1.00 0.00 C ATOM 545 C ARG A 35 2.845 -16.692 5.135 1.00 0.00 C ATOM 546 O ARG A 35 1.782 -17.250 4.866 1.00 0.00 O ATOM 547 CB ARG A 35 2.370 -14.335 5.803 1.00 0.00 C ATOM 548 CG ARG A 35 1.492 -13.739 6.906 1.00 0.00 C ATOM 549 CD ARG A 35 1.436 -12.219 6.748 1.00 0.00 C ATOM 550 NE ARG A 35 0.069 -11.743 6.930 1.00 0.00 N ATOM 551 CZ ARG A 35 -0.787 -11.712 5.913 1.00 0.00 C ATOM 552 NH1 ARG A 35 -2.005 -11.282 6.099 1.00 0.00 N ATOM 553 NH2 ARG A 35 -0.409 -12.112 4.730 1.00 0.00 N ATOM 0 HA ARG A 35 2.353 -16.029 7.122 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.183 -13.651 5.561 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.786 -14.471 4.893 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.487 -14.158 6.852 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.894 -13.999 7.885 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.094 -11.746 7.477 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.799 -11.935 5.760 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.235 -11.429 7.852 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.300 -10.970 7.024 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.662 -11.258 5.319 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.543 -12.448 4.585 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.066 -12.088 3.950 1.00 0.00 H new ATOM 567 N ILE A 36 3.977 -16.923 4.473 1.00 0.00 N ATOM 568 CA ILE A 36 4.029 -17.874 3.372 1.00 0.00 C ATOM 569 C ILE A 36 5.383 -18.578 3.345 1.00 0.00 C ATOM 570 O ILE A 36 5.472 -19.783 3.565 1.00 0.00 O ATOM 571 CB ILE A 36 3.805 -17.171 2.027 1.00 0.00 C ATOM 572 CG1 ILE A 36 2.795 -16.028 2.186 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.262 -18.180 1.014 1.00 0.00 C ATOM 574 CD1 ILE A 36 3.503 -14.773 2.703 1.00 0.00 C ATOM 0 H ILE A 36 4.865 -16.466 4.681 1.00 0.00 H new ATOM 0 HA ILE A 36 3.236 -18.605 3.527 1.00 0.00 H new ATOM 0 HB ILE A 36 4.754 -16.763 1.679 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.317 -15.818 1.229 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.006 -16.322 2.878 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.101 -17.684 0.057 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.980 -18.990 0.887 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.317 -18.586 1.375 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.779 -13.966 2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.960 -14.985 3.670 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.275 -14.473 1.995 1.00 0.00 H new ATOM 586 N GLN A 37 6.436 -17.817 3.070 1.00 0.00 N ATOM 587 CA GLN A 37 7.778 -18.381 3.004 1.00 0.00 C ATOM 588 C GLN A 37 7.870 -19.402 1.869 1.00 0.00 C ATOM 589 O GLN A 37 8.908 -19.530 1.220 1.00 0.00 O ATOM 590 CB GLN A 37 8.139 -19.045 4.331 1.00 0.00 C ATOM 591 CG GLN A 37 8.108 -18.002 5.449 1.00 0.00 C ATOM 592 CD GLN A 37 9.525 -17.538 5.765 1.00 0.00 C ATOM 593 OE1 GLN A 37 9.793 -16.337 5.803 1.00 0.00 O ATOM 594 NE2 GLN A 37 10.455 -18.425 5.992 1.00 0.00 N ATOM 0 H GLN A 37 6.387 -16.814 2.890 1.00 0.00 H new ATOM 0 HA GLN A 37 8.483 -17.573 2.810 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.437 -19.849 4.550 1.00 0.00 H new ATOM 0 HB3 GLN A 37 9.130 -19.495 4.267 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.496 -17.152 5.148 1.00 0.00 H new ATOM 0 HG3 GLN A 37 7.647 -18.426 6.341 1.00 0.00 H new ATOM 0 HE21 GLN A 37 10.230 -19.419 5.960 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.407 -18.124 6.202 1.00 0.00 H new ATOM 603 N GLU A 38 6.774 -20.121 1.632 1.00 0.00 N ATOM 604 CA GLU A 38 6.735 -21.118 0.572 1.00 0.00 C ATOM 605 C GLU A 38 5.296 -21.485 0.249 1.00 0.00 C ATOM 606 O GLU A 38 4.437 -21.503 1.132 1.00 0.00 O ATOM 607 CB GLU A 38 7.494 -22.372 0.999 1.00 0.00 C ATOM 608 CG GLU A 38 7.633 -23.317 -0.196 1.00 0.00 C ATOM 609 CD GLU A 38 8.305 -24.614 0.240 1.00 0.00 C ATOM 610 OE1 GLU A 38 8.765 -24.669 1.368 1.00 0.00 O ATOM 611 OE2 GLU A 38 8.349 -25.533 -0.561 1.00 0.00 O ATOM 0 H GLU A 38 5.906 -20.030 2.159 1.00 0.00 H new ATOM 0 HA GLU A 38 7.207 -20.696 -0.315 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.479 -22.102 1.379 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.965 -22.871 1.811 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.651 -23.531 -0.617 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.220 -22.840 -0.981 1.00 0.00 H new ATOM 618 N GLY A 39 5.035 -21.770 -1.017 1.00 0.00 N ATOM 619 CA GLY A 39 3.686 -22.130 -1.435 1.00 0.00 C ATOM 620 C GLY A 39 3.680 -22.822 -2.793 1.00 0.00 C ATOM 621 O GLY A 39 4.606 -22.666 -3.589 1.00 0.00 O ATOM 0 H GLY A 39 5.728 -21.760 -1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.238 -22.788 -0.690 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.068 -21.233 -1.481 1.00 0.00 H new ATOM 625 N LYS A 40 2.617 -23.578 -3.051 1.00 0.00 N ATOM 626 CA LYS A 40 2.473 -24.284 -4.317 1.00 0.00 C ATOM 627 C LYS A 40 1.451 -23.559 -5.191 1.00 0.00 C ATOM 628 O LYS A 40 0.359 -23.236 -4.722 1.00 0.00 O ATOM 629 CB LYS A 40 1.997 -25.717 -4.064 1.00 0.00 C ATOM 630 CG LYS A 40 3.167 -26.567 -3.565 1.00 0.00 C ATOM 631 CD LYS A 40 2.756 -28.042 -3.549 1.00 0.00 C ATOM 632 CE LYS A 40 1.572 -28.231 -2.598 1.00 0.00 C ATOM 633 NZ LYS A 40 1.390 -29.683 -2.313 1.00 0.00 N ATOM 0 H LYS A 40 1.844 -23.717 -2.400 1.00 0.00 H new ATOM 0 HA LYS A 40 3.438 -24.309 -4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.193 -25.719 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.590 -26.143 -4.981 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.034 -26.427 -4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.461 -26.249 -2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.485 -28.366 -4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.595 -28.661 -3.230 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.747 -27.687 -1.670 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.666 -27.820 -3.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.585 -29.812 -1.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.205 -30.191 -3.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.253 -30.061 -1.872 1.00 0.00 H new ATOM 647 N PRO A 41 1.760 -23.292 -6.438 1.00 0.00 N ATOM 648 CA PRO A 41 0.826 -22.591 -7.352 1.00 0.00 C ATOM 649 C PRO A 41 0.005 -23.548 -8.207 1.00 0.00 C ATOM 650 O PRO A 41 0.342 -24.724 -8.354 1.00 0.00 O ATOM 651 CB PRO A 41 1.787 -21.820 -8.238 1.00 0.00 C ATOM 652 CG PRO A 41 2.927 -22.765 -8.426 1.00 0.00 C ATOM 653 CD PRO A 41 3.030 -23.588 -7.129 1.00 0.00 C ATOM 0 HA PRO A 41 0.092 -21.990 -6.816 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.328 -21.552 -9.189 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.110 -20.892 -7.767 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.756 -23.414 -9.285 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.853 -22.223 -8.616 1.00 0.00 H new ATOM 0 HD2 PRO A 41 3.137 -24.653 -7.336 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.892 -23.291 -6.531 1.00 0.00 H new ATOM 661 N GLY A 42 -1.072 -23.021 -8.767 1.00 0.00 N ATOM 662 CA GLY A 42 -1.956 -23.808 -9.619 1.00 0.00 C ATOM 663 C GLY A 42 -2.830 -22.898 -10.477 1.00 0.00 C ATOM 664 O GLY A 42 -2.966 -21.707 -10.194 1.00 0.00 O ATOM 0 H GLY A 42 -1.358 -22.049 -8.648 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.364 -24.462 -10.260 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.586 -24.450 -9.003 1.00 0.00 H new ATOM 668 N PHE A 43 -3.420 -23.462 -11.525 1.00 0.00 N ATOM 669 CA PHE A 43 -4.279 -22.687 -12.416 1.00 0.00 C ATOM 670 C PHE A 43 -5.625 -22.408 -11.748 1.00 0.00 C ATOM 671 O PHE A 43 -6.243 -23.312 -11.184 1.00 0.00 O ATOM 672 CB PHE A 43 -4.504 -23.458 -13.721 1.00 0.00 C ATOM 673 CG PHE A 43 -3.550 -22.956 -14.778 1.00 0.00 C ATOM 674 CD1 PHE A 43 -2.219 -22.675 -14.444 1.00 0.00 C ATOM 675 CD2 PHE A 43 -3.996 -22.771 -16.093 1.00 0.00 C ATOM 676 CE1 PHE A 43 -1.336 -22.210 -15.424 1.00 0.00 C ATOM 677 CE2 PHE A 43 -3.112 -22.305 -17.072 1.00 0.00 C ATOM 678 CZ PHE A 43 -1.781 -22.024 -16.738 1.00 0.00 C ATOM 0 H PHE A 43 -3.321 -24.445 -11.778 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.789 -21.738 -12.634 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.351 -24.524 -13.556 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -5.533 -23.332 -14.057 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.875 -22.817 -13.430 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.022 -22.988 -16.351 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.310 -21.994 -15.167 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -3.456 -22.162 -18.086 1.00 0.00 H new ATOM 0 HZ PHE A 43 -1.099 -21.664 -17.494 1.00 0.00 H new ATOM 688 N PHE A 44 -6.076 -21.156 -11.813 1.00 0.00 N ATOM 689 CA PHE A 44 -7.353 -20.786 -11.206 1.00 0.00 C ATOM 690 C PHE A 44 -7.378 -21.188 -9.739 1.00 0.00 C ATOM 691 O PHE A 44 -8.441 -21.272 -9.124 1.00 0.00 O ATOM 692 CB PHE A 44 -8.494 -21.484 -11.943 1.00 0.00 C ATOM 693 CG PHE A 44 -9.641 -20.522 -12.144 1.00 0.00 C ATOM 694 CD1 PHE A 44 -10.527 -20.260 -11.092 1.00 0.00 C ATOM 695 CD2 PHE A 44 -9.821 -19.899 -13.384 1.00 0.00 C ATOM 696 CE1 PHE A 44 -11.594 -19.374 -11.281 1.00 0.00 C ATOM 697 CE2 PHE A 44 -10.888 -19.012 -13.573 1.00 0.00 C ATOM 698 CZ PHE A 44 -11.774 -18.749 -12.521 1.00 0.00 C ATOM 0 H PHE A 44 -5.584 -20.390 -12.273 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.475 -19.705 -11.280 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.144 -21.853 -12.907 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.830 -22.350 -11.373 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -10.387 -20.741 -10.135 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -9.137 -20.102 -14.195 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -12.279 -19.172 -10.470 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -11.028 -18.531 -14.530 1.00 0.00 H new ATOM 0 HZ PHE A 44 -12.596 -18.064 -12.666 1.00 0.00 H new ATOM 708 N LYS A 45 -6.200 -21.436 -9.186 1.00 0.00 N ATOM 709 CA LYS A 45 -6.097 -21.831 -7.788 1.00 0.00 C ATOM 710 C LYS A 45 -4.637 -21.951 -7.375 1.00 0.00 C ATOM 711 O LYS A 45 -3.770 -22.251 -8.196 1.00 0.00 O ATOM 712 CB LYS A 45 -6.807 -23.169 -7.568 1.00 0.00 C ATOM 713 CG LYS A 45 -6.972 -23.426 -6.069 1.00 0.00 C ATOM 714 CD LYS A 45 -7.086 -24.932 -5.819 1.00 0.00 C ATOM 715 CE LYS A 45 -7.399 -25.181 -4.343 1.00 0.00 C ATOM 716 NZ LYS A 45 -8.608 -24.403 -3.957 1.00 0.00 N ATOM 0 H LYS A 45 -5.309 -21.372 -9.678 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.574 -21.065 -7.176 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -7.782 -23.158 -8.054 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.233 -23.976 -8.024 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.120 -23.019 -5.524 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.861 -22.917 -5.698 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.871 -25.357 -6.445 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.155 -25.429 -6.093 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.566 -26.244 -4.169 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.551 -24.887 -3.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.079 -24.868 -3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.328 -23.440 -3.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.263 -24.357 -4.763 1.00 0.00 H new ATOM 730 N CYS A 46 -4.372 -21.713 -6.099 1.00 0.00 N ATOM 731 CA CYS A 46 -3.012 -21.793 -5.585 1.00 0.00 C ATOM 732 C CYS A 46 -3.025 -22.043 -4.087 1.00 0.00 C ATOM 733 O CYS A 46 -3.764 -21.397 -3.347 1.00 0.00 O ATOM 734 CB CYS A 46 -2.268 -20.492 -5.875 1.00 0.00 C ATOM 735 SG CYS A 46 -2.569 -19.992 -7.586 1.00 0.00 S ATOM 0 H CYS A 46 -5.076 -21.464 -5.404 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.504 -22.621 -6.079 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.602 -19.710 -5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.199 -20.627 -5.707 1.00 0.00 H new ATOM 740 N THR A 47 -2.199 -22.981 -3.646 1.00 0.00 N ATOM 741 CA THR A 47 -2.124 -23.305 -2.226 1.00 0.00 C ATOM 742 C THR A 47 -0.779 -22.888 -1.645 1.00 0.00 C ATOM 743 O THR A 47 0.268 -23.390 -2.053 1.00 0.00 O ATOM 744 CB THR A 47 -2.327 -24.806 -2.017 1.00 0.00 C ATOM 745 OG1 THR A 47 -1.539 -25.525 -2.954 1.00 0.00 O ATOM 746 CG2 THR A 47 -3.803 -25.153 -2.212 1.00 0.00 C ATOM 0 H THR A 47 -1.577 -23.527 -4.242 1.00 0.00 H new ATOM 0 HA THR A 47 -2.913 -22.756 -1.712 1.00 0.00 H new ATOM 0 HB THR A 47 -2.023 -25.078 -1.006 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.667 -26.487 -2.819 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.948 -26.223 -2.063 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.405 -24.601 -1.490 1.00 0.00 H new ATOM 0 HG23 THR A 47 -4.110 -24.882 -3.222 1.00 0.00 H new ATOM 754 N CYS A 48 -0.818 -21.969 -0.685 1.00 0.00 N ATOM 755 CA CYS A 48 0.404 -21.496 -0.050 1.00 0.00 C ATOM 756 C CYS A 48 0.434 -21.902 1.419 1.00 0.00 C ATOM 757 O CYS A 48 -0.608 -22.151 2.024 1.00 0.00 O ATOM 758 CB CYS A 48 0.503 -19.971 -0.161 1.00 0.00 C ATOM 759 SG CYS A 48 -0.795 -19.352 -1.261 1.00 0.00 S ATOM 0 H CYS A 48 -1.675 -21.541 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 48 1.253 -21.950 -0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.403 -19.518 0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.483 -19.688 -0.544 1.00 0.00 H new ATOM 764 N TYR A 49 1.632 -21.964 1.988 1.00 0.00 N ATOM 765 CA TYR A 49 1.784 -22.338 3.388 1.00 0.00 C ATOM 766 C TYR A 49 2.728 -21.372 4.081 1.00 0.00 C ATOM 767 O TYR A 49 3.576 -20.769 3.435 1.00 0.00 O ATOM 768 CB TYR A 49 2.343 -23.756 3.492 1.00 0.00 C ATOM 769 CG TYR A 49 1.595 -24.659 2.542 1.00 0.00 C ATOM 770 CD1 TYR A 49 0.457 -25.347 2.980 1.00 0.00 C ATOM 771 CD2 TYR A 49 2.038 -24.806 1.223 1.00 0.00 C ATOM 772 CE1 TYR A 49 -0.239 -26.181 2.096 1.00 0.00 C ATOM 773 CE2 TYR A 49 1.344 -25.640 0.340 1.00 0.00 C ATOM 774 CZ TYR A 49 0.205 -26.327 0.776 1.00 0.00 C ATOM 775 OH TYR A 49 -0.481 -27.148 -0.096 1.00 0.00 O ATOM 0 H TYR A 49 2.507 -21.761 1.505 1.00 0.00 H new ATOM 0 HA TYR A 49 0.807 -22.299 3.870 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.406 -23.758 3.252 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.246 -24.123 4.514 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.116 -25.235 3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.916 -24.275 0.886 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.118 -26.711 2.432 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.687 -25.754 -0.678 1.00 0.00 H new ATOM 0 HH TYR A 49 -0.198 -26.958 -1.015 1.00 0.00 H new ATOM 785 N PHE A 50 2.584 -21.231 5.395 1.00 0.00 N ATOM 786 CA PHE A 50 3.449 -20.330 6.147 1.00 0.00 C ATOM 787 C PHE A 50 4.448 -21.124 6.978 1.00 0.00 C ATOM 788 O PHE A 50 4.118 -21.625 8.053 1.00 0.00 O ATOM 789 CB PHE A 50 2.613 -19.434 7.063 1.00 0.00 C ATOM 790 CG PHE A 50 3.482 -18.875 8.166 1.00 0.00 C ATOM 791 CD1 PHE A 50 4.833 -18.588 7.923 1.00 0.00 C ATOM 792 CD2 PHE A 50 2.936 -18.638 9.433 1.00 0.00 C ATOM 793 CE1 PHE A 50 5.632 -18.065 8.945 1.00 0.00 C ATOM 794 CE2 PHE A 50 3.737 -18.116 10.455 1.00 0.00 C ATOM 795 CZ PHE A 50 5.085 -17.829 10.211 1.00 0.00 C ATOM 0 H PHE A 50 1.887 -21.722 5.954 1.00 0.00 H new ATOM 0 HA PHE A 50 3.994 -19.706 5.439 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.172 -18.620 6.487 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.789 -20.004 7.491 1.00 0.00 H new ATOM 0 HD1 PHE A 50 5.257 -18.771 6.947 1.00 0.00 H new ATOM 0 HD2 PHE A 50 1.896 -18.858 9.622 1.00 0.00 H new ATOM 0 HE1 PHE A 50 6.672 -17.843 8.757 1.00 0.00 H new ATOM 0 HE2 PHE A 50 3.315 -17.935 11.432 1.00 0.00 H new ATOM 0 HZ PHE A 50 5.703 -17.426 11.000 1.00 0.00 H new ATOM 805 N THR A 51 5.670 -21.238 6.470 1.00 0.00 N ATOM 806 CA THR A 51 6.713 -21.976 7.171 1.00 0.00 C ATOM 807 C THR A 51 6.657 -21.693 8.668 1.00 0.00 C ATOM 808 O THR A 51 7.090 -20.636 9.127 1.00 0.00 O ATOM 809 CB THR A 51 8.088 -21.584 6.624 1.00 0.00 C ATOM 810 OG1 THR A 51 8.154 -21.903 5.241 1.00 0.00 O ATOM 811 CG2 THR A 51 9.176 -22.348 7.379 1.00 0.00 C ATOM 0 H THR A 51 5.961 -20.832 5.581 1.00 0.00 H new ATOM 0 HA THR A 51 6.549 -23.041 7.010 1.00 0.00 H new ATOM 0 HB THR A 51 8.241 -20.513 6.758 1.00 0.00 H new ATOM 0 HG1 THR A 51 9.033 -21.651 4.889 1.00 0.00 H new ATOM 0 HG21 THR A 51 10.155 -22.068 6.989 1.00 0.00 H new ATOM 0 HG22 THR A 51 9.124 -22.102 8.440 1.00 0.00 H new ATOM 0 HG23 THR A 51 9.026 -23.420 7.248 1.00 0.00 H new ATOM 819 N THR A 52 6.118 -22.644 9.424 1.00 0.00 N ATOM 820 CA THR A 52 6.009 -22.485 10.870 1.00 0.00 C ATOM 821 C THR A 52 6.470 -23.751 11.585 1.00 0.00 C ATOM 822 O THR A 52 6.061 -24.858 11.235 1.00 0.00 O ATOM 823 CB THR A 52 4.560 -22.178 11.252 1.00 0.00 C ATOM 824 OG1 THR A 52 3.683 -22.954 10.447 1.00 0.00 O ATOM 825 CG2 THR A 52 4.279 -20.691 11.032 1.00 0.00 C ATOM 0 H THR A 52 5.753 -23.526 9.064 1.00 0.00 H new ATOM 0 HA THR A 52 6.649 -21.657 11.176 1.00 0.00 H new ATOM 0 HB THR A 52 4.400 -22.425 12.302 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.652 -22.580 9.542 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.247 -20.472 11.304 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.951 -20.098 11.652 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.438 -20.442 9.983 1.00 0.00 H new