USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 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= 0.216 K(o=-0.34,f=-4!) USER MOD Set 1.2: A 51 THR OG1 : rot 166:sc= -0.553 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -129:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= -2.5 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 27:sc= 0.316 USER MOD Single : A 40 LYS NZ :NH3+ -126:sc= -1.65 (180deg=-2.7!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -90:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 -0.080 -24.635 8.601 1.00 0.00 N ATOM 35 CA ILE A 3 -1.022 -23.599 8.196 1.00 0.00 C ATOM 36 C ILE A 3 -1.322 -23.701 6.704 1.00 0.00 C ATOM 37 O ILE A 3 -0.416 -23.864 5.887 1.00 0.00 O ATOM 38 CB ILE A 3 -0.444 -22.218 8.517 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.800 -21.843 9.957 1.00 0.00 C ATOM 40 CG2 ILE A 3 -1.029 -21.174 7.561 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.053 -20.568 10.350 1.00 0.00 C ATOM 0 HA ILE A 3 -1.952 -23.739 8.748 1.00 0.00 H new ATOM 0 HB ILE A 3 0.639 -22.245 8.400 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.875 -21.691 10.049 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.534 -22.656 10.632 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.614 -20.194 7.795 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.777 -21.439 6.534 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.113 -21.145 7.673 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.306 -20.300 11.376 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.021 -20.737 10.273 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.341 -19.757 9.681 1.00 0.00 H new ATOM 53 N LYS A 4 -2.602 -23.600 6.357 1.00 0.00 N ATOM 54 CA LYS A 4 -3.014 -23.679 4.960 1.00 0.00 C ATOM 55 C LYS A 4 -3.374 -22.295 4.434 1.00 0.00 C ATOM 56 O LYS A 4 -4.425 -21.747 4.767 1.00 0.00 O ATOM 57 CB LYS A 4 -4.221 -24.606 4.821 1.00 0.00 C ATOM 58 CG LYS A 4 -3.801 -26.042 5.138 1.00 0.00 C ATOM 59 CD LYS A 4 -4.679 -27.014 4.349 1.00 0.00 C ATOM 60 CE LYS A 4 -4.720 -28.362 5.069 1.00 0.00 C ATOM 61 NZ LYS A 4 -4.521 -29.459 4.079 1.00 0.00 N ATOM 0 H LYS A 4 -3.366 -23.464 7.019 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.183 -24.077 4.377 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.015 -24.290 5.498 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.623 -24.548 3.809 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.752 -26.191 4.881 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.897 -26.233 6.207 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.687 -26.612 4.250 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.285 -27.140 3.340 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.944 -28.402 5.833 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.676 -28.486 5.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.549 -30.377 4.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.277 -29.424 3.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.599 -29.343 3.613 1.00 0.00 H new ATOM 75 N LYS A 5 -2.495 -21.736 3.612 1.00 0.00 N ATOM 76 CA LYS A 5 -2.729 -20.413 3.046 1.00 0.00 C ATOM 77 C LYS A 5 -2.744 -20.477 1.522 1.00 0.00 C ATOM 78 O LYS A 5 -1.697 -20.586 0.884 1.00 0.00 O ATOM 79 CB LYS A 5 -1.632 -19.451 3.507 1.00 0.00 C ATOM 80 CG LYS A 5 -1.873 -18.068 2.899 1.00 0.00 C ATOM 81 CD LYS A 5 -3.174 -17.484 3.456 1.00 0.00 C ATOM 82 CE LYS A 5 -3.089 -15.957 3.458 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.454 -15.496 4.725 1.00 0.00 N ATOM 0 H LYS A 5 -1.620 -22.174 3.324 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.699 -20.055 3.392 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.626 -19.385 4.595 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.654 -19.827 3.205 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.037 -17.407 3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.931 -18.142 1.813 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.020 -17.811 2.851 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.345 -17.850 4.468 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.508 -15.613 2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.086 -15.527 3.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.396 -14.458 4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.025 -15.812 5.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.497 -15.896 4.799 1.00 0.00 H new ATOM 97 N ASP A 6 -3.939 -20.405 0.947 1.00 0.00 N ATOM 98 CA ASP A 6 -4.084 -20.450 -0.501 1.00 0.00 C ATOM 99 C ASP A 6 -4.811 -19.208 -1.005 1.00 0.00 C ATOM 100 O ASP A 6 -5.745 -18.722 -0.367 1.00 0.00 O ATOM 101 CB ASP A 6 -4.862 -21.702 -0.910 1.00 0.00 C ATOM 102 CG ASP A 6 -6.213 -21.732 -0.203 1.00 0.00 C ATOM 103 OD1 ASP A 6 -6.663 -22.818 0.123 1.00 0.00 O ATOM 104 OD2 ASP A 6 -6.776 -20.670 0.001 1.00 0.00 O ATOM 0 H ASP A 6 -4.817 -20.316 1.459 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.090 -20.480 -0.946 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.007 -21.713 -1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.290 -22.594 -0.656 1.00 0.00 H new ATOM 109 N THR A 7 -4.374 -18.699 -2.151 1.00 0.00 N ATOM 110 CA THR A 7 -4.989 -17.512 -2.733 1.00 0.00 C ATOM 111 C THR A 7 -5.865 -17.898 -3.924 1.00 0.00 C ATOM 112 O THR A 7 -5.781 -19.020 -4.422 1.00 0.00 O ATOM 113 CB THR A 7 -3.906 -16.529 -3.185 1.00 0.00 C ATOM 114 OG1 THR A 7 -3.672 -16.693 -4.577 1.00 0.00 O ATOM 115 CG2 THR A 7 -2.615 -16.802 -2.413 1.00 0.00 C ATOM 0 H THR A 7 -3.601 -19.086 -2.693 1.00 0.00 H new ATOM 0 HA THR A 7 -5.612 -17.036 -1.976 1.00 0.00 H new ATOM 0 HB THR A 7 -4.235 -15.508 -2.989 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.711 -16.795 -4.737 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.844 -16.102 -2.735 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.796 -16.677 -1.345 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.283 -17.822 -2.608 1.00 0.00 H new ATOM 123 N PRO A 8 -6.698 -16.999 -4.391 1.00 0.00 N ATOM 124 CA PRO A 8 -7.597 -17.257 -5.543 1.00 0.00 C ATOM 125 C PRO A 8 -7.007 -16.746 -6.855 1.00 0.00 C ATOM 126 O PRO A 8 -6.306 -15.734 -6.880 1.00 0.00 O ATOM 127 CB PRO A 8 -8.826 -16.443 -5.160 1.00 0.00 C ATOM 128 CG PRO A 8 -8.280 -15.241 -4.446 1.00 0.00 C ATOM 129 CD PRO A 8 -6.906 -15.636 -3.878 1.00 0.00 C ATOM 0 HA PRO A 8 -7.785 -18.317 -5.714 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.400 -16.154 -6.041 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.495 -17.015 -4.517 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.186 -14.397 -5.129 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.952 -14.930 -3.646 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.123 -14.957 -4.215 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.901 -15.613 -2.788 1.00 0.00 H new ATOM 137 N TYR A 9 -7.291 -17.454 -7.944 1.00 0.00 N ATOM 138 CA TYR A 9 -6.776 -17.062 -9.249 1.00 0.00 C ATOM 139 C TYR A 9 -7.786 -17.383 -10.345 1.00 0.00 C ATOM 140 O TYR A 9 -8.996 -17.310 -10.131 1.00 0.00 O ATOM 141 CB TYR A 9 -5.465 -17.799 -9.533 1.00 0.00 C ATOM 142 CG TYR A 9 -4.615 -16.971 -10.466 1.00 0.00 C ATOM 143 CD1 TYR A 9 -4.150 -15.715 -10.059 1.00 0.00 C ATOM 144 CD2 TYR A 9 -4.293 -17.460 -11.738 1.00 0.00 C ATOM 145 CE1 TYR A 9 -3.362 -14.947 -10.925 1.00 0.00 C ATOM 146 CE2 TYR A 9 -3.506 -16.692 -12.604 1.00 0.00 C ATOM 147 CZ TYR A 9 -3.041 -15.435 -12.198 1.00 0.00 C ATOM 148 OH TYR A 9 -2.266 -14.677 -13.052 1.00 0.00 O ATOM 0 H TYR A 9 -7.869 -18.294 -7.948 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.598 -15.987 -9.239 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.929 -17.982 -8.602 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.671 -18.772 -9.979 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.399 -15.339 -9.078 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.652 -18.429 -12.051 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.002 -13.978 -10.611 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.257 -17.069 -13.585 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.136 -15.162 -13.894 1.00 0.00 H new ATOM 303 N LYS A 17 1.646 -19.410 -13.052 1.00 0.00 N ATOM 304 CA LYS A 17 1.825 -19.733 -11.641 1.00 0.00 C ATOM 305 C LYS A 17 2.591 -18.627 -10.921 1.00 0.00 C ATOM 306 O LYS A 17 2.617 -18.578 -9.692 1.00 0.00 O ATOM 307 CB LYS A 17 2.585 -21.052 -11.502 1.00 0.00 C ATOM 308 CG LYS A 17 3.700 -21.118 -12.549 1.00 0.00 C ATOM 309 CD LYS A 17 4.590 -22.331 -12.269 1.00 0.00 C ATOM 310 CE LYS A 17 5.326 -22.732 -13.547 1.00 0.00 C ATOM 311 NZ LYS A 17 6.401 -21.739 -13.833 1.00 0.00 N ATOM 0 HA LYS A 17 0.839 -19.827 -11.186 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.008 -21.135 -10.501 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.902 -21.892 -11.631 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.271 -21.191 -13.549 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.293 -20.204 -12.522 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.307 -22.095 -11.483 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.985 -23.163 -11.909 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.756 -23.727 -13.435 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.627 -22.779 -14.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.902 -22.011 -14.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.979 -20.797 -13.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.072 -21.716 -13.039 1.00 0.00 H new ATOM 325 N SER A 18 3.220 -17.748 -11.693 1.00 0.00 N ATOM 326 CA SER A 18 3.990 -16.654 -11.113 1.00 0.00 C ATOM 327 C SER A 18 3.069 -15.592 -10.521 1.00 0.00 C ATOM 328 O SER A 18 3.456 -14.861 -9.609 1.00 0.00 O ATOM 329 CB SER A 18 4.879 -16.020 -12.182 1.00 0.00 C ATOM 330 OG SER A 18 4.701 -14.609 -12.165 1.00 0.00 O ATOM 0 H SER A 18 3.213 -17.770 -12.713 1.00 0.00 H new ATOM 0 HA SER A 18 4.610 -17.061 -10.314 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.924 -16.269 -11.997 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.626 -16.418 -13.165 1.00 0.00 H new ATOM 0 HG SER A 18 5.271 -14.199 -12.849 1.00 0.00 H new ATOM 336 N GLU A 19 1.851 -15.509 -11.045 1.00 0.00 N ATOM 337 CA GLU A 19 0.889 -14.527 -10.558 1.00 0.00 C ATOM 338 C GLU A 19 0.021 -15.121 -9.455 1.00 0.00 C ATOM 339 O GLU A 19 -0.514 -14.397 -8.617 1.00 0.00 O ATOM 340 CB GLU A 19 0.002 -14.051 -11.707 1.00 0.00 C ATOM 341 CG GLU A 19 0.697 -12.906 -12.445 1.00 0.00 C ATOM 342 CD GLU A 19 0.427 -11.585 -11.732 1.00 0.00 C ATOM 343 OE1 GLU A 19 1.328 -10.764 -11.687 1.00 0.00 O ATOM 344 OE2 GLU A 19 -0.676 -11.414 -11.241 1.00 0.00 O ATOM 0 H GLU A 19 1.509 -16.104 -11.800 1.00 0.00 H new ATOM 0 HA GLU A 19 1.441 -13.681 -10.150 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.195 -14.874 -12.394 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.962 -13.718 -11.323 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.770 -13.091 -12.491 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.338 -12.854 -13.473 1.00 0.00 H new ATOM 351 N CYS A 20 -0.108 -16.443 -9.454 1.00 0.00 N ATOM 352 CA CYS A 20 -0.908 -17.117 -8.440 1.00 0.00 C ATOM 353 C CYS A 20 -0.106 -17.241 -7.157 1.00 0.00 C ATOM 354 O CYS A 20 -0.642 -17.118 -6.056 1.00 0.00 O ATOM 355 CB CYS A 20 -1.339 -18.500 -8.951 1.00 0.00 C ATOM 356 SG CYS A 20 -0.175 -19.794 -8.423 1.00 0.00 S ATOM 0 H CYS A 20 0.327 -17.064 -10.137 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.805 -16.533 -8.233 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.337 -18.732 -8.579 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.400 -18.485 -10.039 1.00 0.00 H new ATOM 361 N LEU A 21 1.186 -17.483 -7.316 1.00 0.00 N ATOM 362 CA LEU A 21 2.083 -17.626 -6.177 1.00 0.00 C ATOM 363 C LEU A 21 2.445 -16.258 -5.603 1.00 0.00 C ATOM 364 O LEU A 21 2.687 -16.121 -4.404 1.00 0.00 O ATOM 365 CB LEU A 21 3.354 -18.347 -6.624 1.00 0.00 C ATOM 366 CG LEU A 21 4.115 -18.867 -5.406 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.551 -20.228 -4.991 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.593 -19.016 -5.768 1.00 0.00 C ATOM 0 H LEU A 21 1.639 -17.585 -8.224 1.00 0.00 H new ATOM 0 HA LEU A 21 1.580 -18.205 -5.402 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.099 -19.176 -7.285 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.986 -17.667 -7.195 1.00 0.00 H new ATOM 0 HG LEU A 21 4.007 -18.166 -4.578 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.095 -20.598 -4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.495 -20.123 -4.741 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.660 -20.934 -5.815 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.144 -19.387 -4.904 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.696 -19.720 -6.594 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.994 -18.047 -6.065 1.00 0.00 H new ATOM 380 N LYS A 22 2.485 -15.248 -6.470 1.00 0.00 N ATOM 381 CA LYS A 22 2.824 -13.895 -6.043 1.00 0.00 C ATOM 382 C LYS A 22 1.744 -13.330 -5.122 1.00 0.00 C ATOM 383 O LYS A 22 2.047 -12.769 -4.069 1.00 0.00 O ATOM 384 CB LYS A 22 2.986 -12.987 -7.266 1.00 0.00 C ATOM 385 CG LYS A 22 2.727 -11.530 -6.868 1.00 0.00 C ATOM 386 CD LYS A 22 3.096 -10.607 -8.034 1.00 0.00 C ATOM 387 CE LYS A 22 4.618 -10.531 -8.169 1.00 0.00 C ATOM 388 NZ LYS A 22 5.018 -9.132 -8.492 1.00 0.00 N ATOM 0 H LYS A 22 2.288 -15.341 -7.466 1.00 0.00 H new ATOM 0 HA LYS A 22 3.764 -13.935 -5.492 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.991 -13.089 -7.675 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.291 -13.289 -8.049 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.679 -11.396 -6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.315 -11.273 -5.987 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.657 -10.981 -8.959 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.686 -9.611 -7.866 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.093 -10.852 -7.242 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.959 -11.208 -8.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.053 -9.079 -8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.576 -8.842 -9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.705 -8.497 -7.730 1.00 0.00 H new ATOM 402 N ALA A 23 0.488 -13.481 -5.527 1.00 0.00 N ATOM 403 CA ALA A 23 -0.626 -12.981 -4.729 1.00 0.00 C ATOM 404 C ALA A 23 -0.464 -13.391 -3.269 1.00 0.00 C ATOM 405 O ALA A 23 -0.707 -12.596 -2.360 1.00 0.00 O ATOM 406 CB ALA A 23 -1.945 -13.530 -5.274 1.00 0.00 C ATOM 0 H ALA A 23 0.217 -13.942 -6.396 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.634 -11.893 -4.789 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.772 -13.152 -4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.072 -13.211 -6.308 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.932 -14.619 -5.230 1.00 0.00 H new ATOM 412 N CYS A 24 -0.048 -14.635 -3.052 1.00 0.00 N ATOM 413 CA CYS A 24 0.147 -15.140 -1.698 1.00 0.00 C ATOM 414 C CYS A 24 1.277 -14.381 -1.008 1.00 0.00 C ATOM 415 O CYS A 24 1.132 -13.930 0.129 1.00 0.00 O ATOM 416 CB CYS A 24 0.481 -16.634 -1.739 1.00 0.00 C ATOM 417 SG CYS A 24 -0.495 -17.511 -0.490 1.00 0.00 S ATOM 0 H CYS A 24 0.159 -15.307 -3.791 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.775 -14.993 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.269 -17.037 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.545 -16.784 -1.555 1.00 0.00 H new ATOM 422 N ALA A 25 2.400 -14.241 -1.705 1.00 0.00 N ATOM 423 CA ALA A 25 3.549 -13.533 -1.152 1.00 0.00 C ATOM 424 C ALA A 25 3.263 -12.038 -1.047 1.00 0.00 C ATOM 425 O ALA A 25 3.975 -11.307 -0.357 1.00 0.00 O ATOM 426 CB ALA A 25 4.776 -13.757 -2.039 1.00 0.00 C ATOM 0 H ALA A 25 2.539 -14.606 -2.647 1.00 0.00 H new ATOM 0 HA ALA A 25 3.744 -13.924 -0.153 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.630 -13.225 -1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.000 -14.823 -2.088 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.573 -13.383 -3.042 1.00 0.00 H new ATOM 432 N THR A 26 2.218 -11.589 -1.734 1.00 0.00 N ATOM 433 CA THR A 26 1.852 -10.176 -1.706 1.00 0.00 C ATOM 434 C THR A 26 0.966 -9.876 -0.503 1.00 0.00 C ATOM 435 O THR A 26 0.766 -8.717 -0.139 1.00 0.00 O ATOM 436 CB THR A 26 1.115 -9.797 -2.993 1.00 0.00 C ATOM 437 OG1 THR A 26 1.792 -10.358 -4.109 1.00 0.00 O ATOM 438 CG2 THR A 26 1.079 -8.273 -3.129 1.00 0.00 C ATOM 0 H THR A 26 1.615 -12.175 -2.311 1.00 0.00 H new ATOM 0 HA THR A 26 2.766 -9.587 -1.627 1.00 0.00 H new ATOM 0 HB THR A 26 0.096 -10.182 -2.956 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.277 -11.162 -3.827 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.554 -8.002 -4.045 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.559 -7.843 -2.273 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.098 -7.887 -3.166 1.00 0.00 H new ATOM 543 N ARG A 35 4.318 -15.761 7.356 1.00 0.00 N ATOM 544 CA ARG A 35 3.027 -15.540 6.725 1.00 0.00 C ATOM 545 C ARG A 35 2.830 -16.575 5.629 1.00 0.00 C ATOM 546 O ARG A 35 1.717 -17.030 5.370 1.00 0.00 O ATOM 547 CB ARG A 35 2.963 -14.135 6.125 1.00 0.00 C ATOM 548 CG ARG A 35 4.266 -13.832 5.379 1.00 0.00 C ATOM 549 CD ARG A 35 4.087 -12.576 4.525 1.00 0.00 C ATOM 550 NE ARG A 35 4.762 -12.734 3.241 1.00 0.00 N ATOM 551 CZ ARG A 35 5.358 -11.704 2.647 1.00 0.00 C ATOM 552 NH1 ARG A 35 5.957 -11.867 1.498 1.00 0.00 N ATOM 553 NH2 ARG A 35 5.344 -10.527 3.211 1.00 0.00 N ATOM 0 HA ARG A 35 2.239 -15.635 7.472 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.116 -14.059 5.443 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.805 -13.399 6.914 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.079 -13.688 6.090 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.541 -14.677 4.748 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.026 -12.386 4.364 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.490 -11.710 5.051 1.00 0.00 H new ATOM 0 HE ARG A 35 4.777 -13.650 2.792 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.968 -12.785 1.055 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.413 -11.076 1.044 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.876 -10.397 4.108 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.801 -9.737 2.755 1.00 0.00 H new ATOM 567 N ILE A 36 3.940 -16.948 5.000 1.00 0.00 N ATOM 568 CA ILE A 36 3.920 -17.941 3.938 1.00 0.00 C ATOM 569 C ILE A 36 5.168 -18.810 4.016 1.00 0.00 C ATOM 570 O ILE A 36 5.083 -20.028 4.120 1.00 0.00 O ATOM 571 CB ILE A 36 3.870 -17.265 2.565 1.00 0.00 C ATOM 572 CG1 ILE A 36 2.827 -16.141 2.572 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.500 -18.297 1.497 1.00 0.00 C ATOM 574 CD1 ILE A 36 1.416 -16.736 2.614 1.00 0.00 C ATOM 0 H ILE A 36 4.866 -16.575 5.210 1.00 0.00 H new ATOM 0 HA ILE A 36 3.030 -18.557 4.066 1.00 0.00 H new ATOM 0 HB ILE A 36 4.850 -16.843 2.341 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.984 -15.494 3.435 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.943 -15.521 1.683 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.465 -17.814 0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.248 -19.090 1.483 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.523 -18.723 1.726 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.682 -15.931 2.619 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.260 -17.364 1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.301 -17.337 3.516 1.00 0.00 H new ATOM 586 N GLN A 37 6.331 -18.173 3.965 1.00 0.00 N ATOM 587 CA GLN A 37 7.591 -18.903 4.026 1.00 0.00 C ATOM 588 C GLN A 37 7.751 -19.796 2.797 1.00 0.00 C ATOM 589 O GLN A 37 8.768 -19.735 2.105 1.00 0.00 O ATOM 590 CB GLN A 37 7.648 -19.754 5.294 1.00 0.00 C ATOM 591 CG GLN A 37 9.068 -19.723 5.861 1.00 0.00 C ATOM 592 CD GLN A 37 10.016 -20.468 4.929 1.00 0.00 C ATOM 593 OE1 GLN A 37 10.014 -21.698 4.892 1.00 0.00 O ATOM 594 NE2 GLN A 37 10.833 -19.792 4.168 1.00 0.00 N ATOM 0 H GLN A 37 6.428 -17.161 3.882 1.00 0.00 H new ATOM 0 HA GLN A 37 8.406 -18.180 4.045 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.941 -19.375 6.032 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.356 -20.780 5.070 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.398 -18.691 5.981 1.00 0.00 H new ATOM 0 HG3 GLN A 37 9.084 -20.180 6.851 1.00 0.00 H new ATOM 0 HE21 GLN A 37 10.834 -18.772 4.200 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.471 -20.283 3.542 1.00 0.00 H new ATOM 603 N GLU A 38 6.743 -20.622 2.524 1.00 0.00 N ATOM 604 CA GLU A 38 6.793 -21.511 1.372 1.00 0.00 C ATOM 605 C GLU A 38 5.393 -21.814 0.867 1.00 0.00 C ATOM 606 O GLU A 38 4.456 -21.977 1.649 1.00 0.00 O ATOM 607 CB GLU A 38 7.486 -22.819 1.744 1.00 0.00 C ATOM 608 CG GLU A 38 7.705 -23.662 0.484 1.00 0.00 C ATOM 609 CD GLU A 38 8.620 -24.840 0.798 1.00 0.00 C ATOM 610 OE1 GLU A 38 9.623 -24.984 0.117 1.00 0.00 O ATOM 611 OE2 GLU A 38 8.307 -25.582 1.714 1.00 0.00 O ATOM 0 H GLU A 38 5.891 -20.692 3.080 1.00 0.00 H new ATOM 0 HA GLU A 38 7.356 -21.011 0.584 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.442 -22.612 2.225 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.880 -23.371 2.462 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.748 -24.024 0.108 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.145 -23.048 -0.302 1.00 0.00 H new ATOM 618 N GLY A 39 5.262 -21.890 -0.447 1.00 0.00 N ATOM 619 CA GLY A 39 3.973 -22.179 -1.058 1.00 0.00 C ATOM 620 C GLY A 39 4.149 -22.831 -2.424 1.00 0.00 C ATOM 621 O GLY A 39 5.241 -22.820 -2.992 1.00 0.00 O ATOM 0 H GLY A 39 6.027 -21.757 -1.109 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.398 -22.839 -0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.401 -21.257 -1.162 1.00 0.00 H new ATOM 625 N LYS A 40 3.067 -23.403 -2.944 1.00 0.00 N ATOM 626 CA LYS A 40 3.120 -24.060 -4.244 1.00 0.00 C ATOM 627 C LYS A 40 2.168 -23.382 -5.224 1.00 0.00 C ATOM 628 O LYS A 40 1.307 -22.599 -4.821 1.00 0.00 O ATOM 629 CB LYS A 40 2.748 -25.538 -4.102 1.00 0.00 C ATOM 630 CG LYS A 40 4.024 -26.377 -4.056 1.00 0.00 C ATOM 631 CD LYS A 40 3.664 -27.867 -4.039 1.00 0.00 C ATOM 632 CE LYS A 40 3.626 -28.416 -5.469 1.00 0.00 C ATOM 633 NZ LYS A 40 2.330 -28.051 -6.107 1.00 0.00 N ATOM 0 H LYS A 40 2.153 -23.425 -2.491 1.00 0.00 H new ATOM 0 HA LYS A 40 4.137 -23.981 -4.629 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.164 -25.693 -3.194 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.124 -25.850 -4.939 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.648 -26.154 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.605 -26.124 -3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.395 -28.419 -3.449 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.695 -28.010 -3.561 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.456 -28.010 -6.048 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.745 -29.499 -5.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.869 -28.909 -6.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.712 -27.598 -5.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.503 -27.391 -6.892 1.00 0.00 H new ATOM 647 N PRO A 41 2.302 -23.660 -6.496 1.00 0.00 N ATOM 648 CA PRO A 41 1.445 -23.069 -7.548 1.00 0.00 C ATOM 649 C PRO A 41 0.300 -23.993 -7.943 1.00 0.00 C ATOM 650 O PRO A 41 0.291 -25.175 -7.601 1.00 0.00 O ATOM 651 CB PRO A 41 2.429 -22.931 -8.694 1.00 0.00 C ATOM 652 CG PRO A 41 3.281 -24.156 -8.591 1.00 0.00 C ATOM 653 CD PRO A 41 3.295 -24.561 -7.105 1.00 0.00 C ATOM 0 HA PRO A 41 0.962 -22.142 -7.240 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.917 -22.881 -9.655 1.00 0.00 H new ATOM 0 HB3 PRO A 41 3.024 -22.022 -8.602 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.879 -24.960 -9.208 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.292 -23.956 -8.947 1.00 0.00 H new ATOM 0 HD2 PRO A 41 3.023 -25.608 -6.971 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.282 -24.429 -6.662 1.00 0.00 H new ATOM 661 N GLY A 42 -0.663 -23.441 -8.664 1.00 0.00 N ATOM 662 CA GLY A 42 -1.813 -24.217 -9.106 1.00 0.00 C ATOM 663 C GLY A 42 -2.504 -23.537 -10.280 1.00 0.00 C ATOM 664 O GLY A 42 -2.476 -22.314 -10.407 1.00 0.00 O ATOM 0 H GLY A 42 -0.673 -22.463 -8.955 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.493 -25.218 -9.396 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.517 -24.334 -8.282 1.00 0.00 H new ATOM 668 N PHE A 43 -3.125 -24.337 -11.136 1.00 0.00 N ATOM 669 CA PHE A 43 -3.823 -23.799 -12.295 1.00 0.00 C ATOM 670 C PHE A 43 -5.174 -23.228 -11.885 1.00 0.00 C ATOM 671 O PHE A 43 -5.999 -23.927 -11.296 1.00 0.00 O ATOM 672 CB PHE A 43 -4.023 -24.898 -13.337 1.00 0.00 C ATOM 673 CG PHE A 43 -2.805 -25.789 -13.359 1.00 0.00 C ATOM 674 CD1 PHE A 43 -2.743 -26.910 -12.523 1.00 0.00 C ATOM 675 CD2 PHE A 43 -1.736 -25.492 -14.213 1.00 0.00 C ATOM 676 CE1 PHE A 43 -1.613 -27.735 -12.541 1.00 0.00 C ATOM 677 CE2 PHE A 43 -0.606 -26.316 -14.231 1.00 0.00 C ATOM 678 CZ PHE A 43 -0.543 -27.438 -13.395 1.00 0.00 C ATOM 0 H PHE A 43 -3.160 -25.353 -11.051 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.220 -22.999 -12.724 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.912 -25.483 -13.100 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.184 -24.458 -14.321 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -3.568 -27.138 -11.864 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -1.784 -24.627 -14.858 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.566 -28.600 -11.897 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.218 -26.087 -14.890 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.330 -28.074 -13.409 1.00 0.00 H new ATOM 688 N PHE A 44 -5.395 -21.956 -12.196 1.00 0.00 N ATOM 689 CA PHE A 44 -6.652 -21.305 -11.851 1.00 0.00 C ATOM 690 C PHE A 44 -6.699 -20.991 -10.361 1.00 0.00 C ATOM 691 O PHE A 44 -7.709 -20.506 -9.850 1.00 0.00 O ATOM 692 CB PHE A 44 -7.830 -22.210 -12.219 1.00 0.00 C ATOM 693 CG PHE A 44 -7.424 -23.148 -13.332 1.00 0.00 C ATOM 694 CD1 PHE A 44 -7.720 -24.513 -13.240 1.00 0.00 C ATOM 695 CD2 PHE A 44 -6.748 -22.653 -14.453 1.00 0.00 C ATOM 696 CE1 PHE A 44 -7.342 -25.384 -14.270 1.00 0.00 C ATOM 697 CE2 PHE A 44 -6.370 -23.523 -15.483 1.00 0.00 C ATOM 698 CZ PHE A 44 -6.667 -24.888 -15.392 1.00 0.00 C ATOM 0 H PHE A 44 -4.726 -21.359 -12.682 1.00 0.00 H new ATOM 0 HA PHE A 44 -6.722 -20.373 -12.412 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.148 -22.781 -11.347 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.681 -21.606 -12.532 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -8.240 -24.895 -12.374 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -6.518 -21.600 -14.524 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -7.571 -26.437 -14.199 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -5.849 -23.141 -16.348 1.00 0.00 H new ATOM 0 HZ PHE A 44 -6.376 -25.558 -16.187 1.00 0.00 H new ATOM 708 N LYS A 45 -5.601 -21.271 -9.668 1.00 0.00 N ATOM 709 CA LYS A 45 -5.530 -21.015 -8.232 1.00 0.00 C ATOM 710 C LYS A 45 -4.097 -21.157 -7.723 1.00 0.00 C ATOM 711 O LYS A 45 -3.189 -21.511 -8.475 1.00 0.00 O ATOM 712 CB LYS A 45 -6.434 -21.997 -7.484 1.00 0.00 C ATOM 713 CG LYS A 45 -6.361 -23.370 -8.155 1.00 0.00 C ATOM 714 CD LYS A 45 -7.307 -24.339 -7.444 1.00 0.00 C ATOM 715 CE LYS A 45 -8.754 -23.901 -7.672 1.00 0.00 C ATOM 716 NZ LYS A 45 -9.656 -25.080 -7.537 1.00 0.00 N ATOM 0 H LYS A 45 -4.754 -21.672 -10.072 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.865 -19.994 -8.051 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.123 -22.073 -6.442 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.462 -21.634 -7.484 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.633 -23.287 -9.207 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.340 -23.750 -8.119 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.159 -25.351 -7.821 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.087 -24.361 -6.377 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -9.031 -23.133 -6.950 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.860 -23.460 -8.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.641 -24.783 -7.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.396 -25.799 -8.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.562 -25.482 -6.582 1.00 0.00 H new ATOM 730 N CYS A 46 -3.905 -20.877 -6.436 1.00 0.00 N ATOM 731 CA CYS A 46 -2.584 -20.976 -5.824 1.00 0.00 C ATOM 732 C CYS A 46 -2.706 -21.428 -4.371 1.00 0.00 C ATOM 733 O CYS A 46 -3.593 -20.973 -3.649 1.00 0.00 O ATOM 734 CB CYS A 46 -1.885 -19.615 -5.860 1.00 0.00 C ATOM 735 SG CYS A 46 -0.166 -19.823 -6.392 1.00 0.00 S ATOM 0 H CYS A 46 -4.645 -20.581 -5.799 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.001 -21.706 -6.386 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.408 -18.945 -6.542 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.917 -19.153 -4.873 1.00 0.00 H new ATOM 740 N THR A 47 -1.805 -22.305 -3.939 1.00 0.00 N ATOM 741 CA THR A 47 -1.832 -22.778 -2.561 1.00 0.00 C ATOM 742 C THR A 47 -0.535 -22.411 -1.854 1.00 0.00 C ATOM 743 O THR A 47 0.538 -22.435 -2.456 1.00 0.00 O ATOM 744 CB THR A 47 -2.028 -24.294 -2.507 1.00 0.00 C ATOM 745 OG1 THR A 47 -1.197 -24.916 -3.476 1.00 0.00 O ATOM 746 CG2 THR A 47 -3.491 -24.635 -2.788 1.00 0.00 C ATOM 0 H THR A 47 -1.059 -22.697 -4.513 1.00 0.00 H new ATOM 0 HA THR A 47 -2.671 -22.297 -2.057 1.00 0.00 H new ATOM 0 HB THR A 47 -1.760 -24.657 -1.515 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.322 -25.887 -3.439 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.627 -25.716 -2.749 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.125 -24.162 -2.038 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.766 -24.271 -3.778 1.00 0.00 H new ATOM 754 N CYS A 48 -0.637 -22.071 -0.574 1.00 0.00 N ATOM 755 CA CYS A 48 0.543 -21.703 0.195 1.00 0.00 C ATOM 756 C CYS A 48 0.393 -22.122 1.653 1.00 0.00 C ATOM 757 O CYS A 48 -0.722 -22.271 2.153 1.00 0.00 O ATOM 758 CB CYS A 48 0.778 -20.192 0.115 1.00 0.00 C ATOM 759 SG CYS A 48 -0.397 -19.451 -1.048 1.00 0.00 S ATOM 0 H CYS A 48 -1.514 -22.043 -0.053 1.00 0.00 H new ATOM 0 HA CYS A 48 1.400 -22.224 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.660 -19.743 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.800 -19.990 -0.207 1.00 0.00 H new ATOM 764 N TYR A 49 1.523 -22.304 2.331 1.00 0.00 N ATOM 765 CA TYR A 49 1.507 -22.698 3.734 1.00 0.00 C ATOM 766 C TYR A 49 2.523 -21.873 4.507 1.00 0.00 C ATOM 767 O TYR A 49 3.588 -21.561 3.986 1.00 0.00 O ATOM 768 CB TYR A 49 1.848 -24.183 3.872 1.00 0.00 C ATOM 769 CG TYR A 49 0.949 -24.997 2.972 1.00 0.00 C ATOM 770 CD1 TYR A 49 1.132 -24.959 1.585 1.00 0.00 C ATOM 771 CD2 TYR A 49 -0.062 -25.791 3.524 1.00 0.00 C ATOM 772 CE1 TYR A 49 0.302 -25.717 0.750 1.00 0.00 C ATOM 773 CE2 TYR A 49 -0.893 -26.547 2.689 1.00 0.00 C ATOM 774 CZ TYR A 49 -0.710 -26.510 1.301 1.00 0.00 C ATOM 775 OH TYR A 49 -1.528 -27.257 0.479 1.00 0.00 O ATOM 0 H TYR A 49 2.455 -22.186 1.934 1.00 0.00 H new ATOM 0 HA TYR A 49 0.509 -22.524 4.136 1.00 0.00 H new ATOM 0 HB2 TYR A 49 2.892 -24.352 3.609 1.00 0.00 H new ATOM 0 HB3 TYR A 49 1.725 -24.500 4.908 1.00 0.00 H new ATOM 0 HD1 TYR A 49 1.912 -24.346 1.159 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.201 -25.821 4.595 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.443 -25.689 -0.320 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.675 -27.158 3.115 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.176 -27.750 1.024 1.00 0.00 H new ATOM 785 N PHE A 50 2.195 -21.521 5.744 1.00 0.00 N ATOM 786 CA PHE A 50 3.109 -20.726 6.556 1.00 0.00 C ATOM 787 C PHE A 50 3.887 -21.621 7.512 1.00 0.00 C ATOM 788 O PHE A 50 3.357 -22.073 8.527 1.00 0.00 O ATOM 789 CB PHE A 50 2.327 -19.672 7.345 1.00 0.00 C ATOM 790 CG PHE A 50 3.182 -19.112 8.464 1.00 0.00 C ATOM 791 CD1 PHE A 50 4.581 -19.087 8.349 1.00 0.00 C ATOM 792 CD2 PHE A 50 2.570 -18.612 9.620 1.00 0.00 C ATOM 793 CE1 PHE A 50 5.359 -18.564 9.388 1.00 0.00 C ATOM 794 CE2 PHE A 50 3.351 -18.090 10.658 1.00 0.00 C ATOM 795 CZ PHE A 50 4.744 -18.066 10.542 1.00 0.00 C ATOM 0 H PHE A 50 1.318 -21.768 6.202 1.00 0.00 H new ATOM 0 HA PHE A 50 3.816 -20.225 5.895 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.014 -18.867 6.679 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.420 -20.115 7.757 1.00 0.00 H new ATOM 0 HD1 PHE A 50 5.057 -19.471 7.459 1.00 0.00 H new ATOM 0 HD2 PHE A 50 1.494 -18.629 9.711 1.00 0.00 H new ATOM 0 HE1 PHE A 50 6.435 -18.545 9.299 1.00 0.00 H new ATOM 0 HE2 PHE A 50 2.877 -17.706 11.549 1.00 0.00 H new ATOM 0 HZ PHE A 50 5.346 -17.663 11.343 1.00 0.00 H new ATOM 805 N THR A 51 5.146 -21.875 7.176 1.00 0.00 N ATOM 806 CA THR A 51 5.991 -22.724 8.009 1.00 0.00 C ATOM 807 C THR A 51 5.831 -22.362 9.480 1.00 0.00 C ATOM 808 O THR A 51 6.381 -21.365 9.949 1.00 0.00 O ATOM 809 CB THR A 51 7.457 -22.568 7.602 1.00 0.00 C ATOM 810 OG1 THR A 51 7.569 -22.662 6.188 1.00 0.00 O ATOM 811 CG2 THR A 51 8.289 -23.673 8.255 1.00 0.00 C ATOM 0 H THR A 51 5.602 -21.509 6.340 1.00 0.00 H new ATOM 0 HA THR A 51 5.683 -23.759 7.864 1.00 0.00 H new ATOM 0 HB THR A 51 7.824 -21.596 7.931 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.453 -22.345 5.908 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.334 -23.562 7.965 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.204 -23.600 9.339 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.923 -24.646 7.927 1.00 0.00 H new ATOM 819 N THR A 52 5.075 -23.179 10.205 1.00 0.00 N ATOM 820 CA THR A 52 4.851 -22.936 11.625 1.00 0.00 C ATOM 821 C THR A 52 4.842 -24.252 12.397 1.00 0.00 C ATOM 822 O THR A 52 4.213 -25.223 11.979 1.00 0.00 O ATOM 823 CB THR A 52 3.517 -22.214 11.827 1.00 0.00 C ATOM 824 OG1 THR A 52 2.614 -22.596 10.799 1.00 0.00 O ATOM 825 CG2 THR A 52 3.742 -20.702 11.776 1.00 0.00 C ATOM 0 H THR A 52 4.610 -24.009 9.837 1.00 0.00 H new ATOM 0 HA THR A 52 5.662 -22.312 12.001 1.00 0.00 H new ATOM 0 HB THR A 52 3.099 -22.484 12.797 1.00 0.00 H new ATOM 0 HG1 THR A 52 2.704 -21.982 10.040 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.792 -20.188 11.920 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.435 -20.411 12.565 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.159 -20.429 10.807 1.00 0.00 H new